#------------------------------------------------------------------------------ #$Date: 2024-10-01 18:42:43 +0300 (Tue, 01 Oct 2024) $ #$Revision: 294958 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705180.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_7705180 loop_ _publ_author_name 'Li, Yinghua' 'Fan, Weibin' 'Zhang, Zilong' 'Xie, Xingkun' 'Xiang, Shiqun' 'Huang, Deguang' _publ_section_title ; Copper(II)-hydroxide facilitated C-C bond formation: the carboxamido pyridine system versus the methylimino pyridine system. ; _journal_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12189 _journal_page_last 12196 _journal_paper_doi 10.1039/d0dt02288h _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C48 H46 Cu N6 O2, C4 H12 N, 1.5(C4 H10 O), 0.5(H2 O)' _chemical_formula_sum 'C58 H74 Cu N7 O4' _chemical_formula_weight 996.78 _chemical_name_common '[[Cu(dimer-ligand)](Me4N) (Et2O)1.5 (H2O)0.5' _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 mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-08-12 deposited with the CCDC. 2020-08-17 downloaded from the CCDC. ; _cell_angle_alpha 82.653(4) _cell_angle_beta 68.845(3) _cell_angle_gamma 68.250(3) _cell_formula_units_Z 2 _cell_length_a 12.7226(11) _cell_length_b 15.0739(14) _cell_length_c 16.6986(15) _cell_measurement_reflns_used 9942 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.53 _cell_measurement_theta_min 2.62 _cell_volume 2773.9(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0918 _diffrn_reflns_av_unetI/netI 0.0464 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 106412 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 2.616 _exptl_absorpt_coefficient_mu 0.444 _exptl_absorpt_correction_type none _exptl_crystal_colour brown-red _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1064 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.655 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 961 _refine_ls_number_reflns 10899 _refine_ls_number_restraints 1916 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.1237 _refine_ls_R_factor_gt 0.0672 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+0.3470P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1974 _refine_ls_wR_factor_ref 0.2307 _refine_special_details ; The data used for structure solution was derived from a poor quality crystal. Many atoms were treated as disordered model with their occupancies refined freely. The final refinement of structure model gave the occupancies of main structure and Me4N cation as 0.59 and 0.41. The two Et2O molecules were treated as disordered models with occupancies of 0.59/0.41 and 0.52/0.48, respectively. The bond lengths, bond angles and the temperature factors of those disordered atoms were restrained by using commands of DFIX and DELU & SIMU, except for the disordered copper ion which was refined freely. The hydrogen atoms were added geometrically except for those for water molecule on which the two hydrogen atoms were added from Fourier Maps and set to point to the hydrogen acceptors of oxygen and nitrogen atoms on the ligand. ; _reflns_Friedel_coverage 0.000 _reflns_number_gt 6679 _reflns_number_total 10899 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02288h2.cif _cod_data_source_block Complex12 _cod_depositor_comments 'Adding full bibliography for 7705173--7705180.cif.' _cod_database_code 7705180 _shelx_shelxl_version_number 2018/3 _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_min 0.849 _shelx_estimated_absorpt_t_max 0.982 _shelx_res_file ; TITL full_a.res in P-1 full.res created by SHELXL-2018/3 at 10:10:12 on 12-Aug-2020 CELL 0.71073 12.7226 15.0739 16.6986 82.653 68.845 68.250 ZERR 2.00 0.0011 0.0014 0.0015 0.004 0.003 0.003 LATT 1 SFAC C H N O CU UNIT 116 148 14 8 2 TEMP -123 SIZE 0.38 0.20 0.04 REM column brown-red DFIX 1.49 0.02 C53 C54 C55 C56 C53' C54' C55' C56' DFIX 1.42 0.02 C53 O3 O3 C55 C53' O3' O3' C55' DFIX 2.35 0.03 C54 O3 O3 C56 C54' O3' O3' C56' DFIX 2.20 0.03 C53 C55 C53' C55' DFIX 1.49 0.02 C57 C58 C57' C58' DFIX 1.42 0.02 C57 O4 DFIX 2.37 0.03 C58 O4 DFIX 1.55 0.02 C42' C48' C32' C33' DELU 0.015 0.015 O1 > C48' SIMU 0.015 0.015 O1 > C48' ISOR 0.01 C24' C25' DELU 0.01 0.01 N7 > C52' SIMU 0.01 0.01 N7 > C52' DELU 0.003 0.003 O3 > O5 SIMU 0.003 0.003 O3 > O5 DFIX 0.83 0.02 O5 H5b O5 H5c DFIX 1.33 0.03 H5b H5c OMIT 0 52 ACTA L.S. 40 FMAP 2 PLAN 5 HTAB BOND $H CONF WGHT 0.132800 0.347000 FVAR 0.60623 0.58904 0.58648 0.52337 O1 4 -0.112424 0.591643 0.820950 11.00000 0.03569 0.05915 = 0.04719 0.01055 -0.01320 -0.01774 O2 4 0.560550 0.531903 0.681705 11.00000 0.04116 0.07164 = 0.07106 -0.01608 -0.00128 -0.03491 N1 3 0.091922 0.552262 0.749641 11.00000 0.03752 0.05159 = 0.03624 0.00766 -0.01420 -0.02367 N6 3 0.376813 0.517646 0.761137 11.00000 0.03055 0.04564 = 0.04244 -0.00497 -0.01184 -0.01449 C9 1 -0.003625 0.544028 0.811402 11.00000 0.03718 0.04711 = 0.04205 0.00485 -0.01757 -0.02104 AFIX 66 N2 3 0.135915 0.401757 0.854743 11.00000 0.03775 0.04071 = 0.03402 0.00031 -0.01220 -0.01935 C10 1 0.019549 0.467841 0.874274 11.00000 0.03763 0.04958 = 0.03412 0.00310 -0.01322 -0.02459 C11 1 -0.072110 0.454816 0.945908 11.00000 0.04205 0.05903 = 0.03931 0.00301 -0.01193 -0.02466 AFIX 43 H11A 2 -0.151640 0.499982 0.959255 11.00000 -1.20000 AFIX 65 C12 1 -0.047404 0.375707 0.998012 11.00000 0.05113 0.06240 = 0.03885 0.00992 -0.00891 -0.03172 AFIX 43 H12A 2 -0.110049 0.366805 1.046971 11.00000 -1.20000 AFIX 65 C13 1 0.068961 0.309622 0.978483 11.00000 0.05571 0.05559 = 0.03804 0.00644 -0.01480 -0.02975 AFIX 43 H13A 2 0.085846 0.255555 1.014094 11.00000 -1.20000 AFIX 65 C14 1 0.160622 0.322646 0.906849 11.00000 0.04784 0.04368 = 0.03205 0.00449 -0.01572 -0.02369 AFIX 0 C15 1 0.279795 0.247792 0.875459 11.00000 0.05060 0.03770 = 0.03797 0.00222 -0.01726 -0.02102 C26 1 0.368964 0.249044 0.627215 11.00000 0.03492 0.03509 = 0.03908 -0.00492 -0.01502 -0.00703 AFIX 66 N5 3 0.419774 0.381362 0.650513 11.00000 0.02954 0.03822 = 0.03656 0.00050 -0.00994 -0.01209 C35 1 0.441260 0.310189 0.595220 11.00000 0.03211 0.04094 = 0.03620 -0.00377 -0.01074 -0.00862 C36 1 0.538095 0.292005 0.518584 11.00000 0.04099 0.05216 = 0.04134 -0.00879 -0.00363 -0.01230 AFIX 43 H36A 2 0.552779 0.243361 0.480794 11.00000 -1.20000 AFIX 65 C37 1 0.613445 0.344993 0.497241 11.00000 0.04073 0.06416 = 0.04799 -0.01263 0.00690 -0.02168 AFIX 43 H37A 2 0.679628 0.332565 0.444864 11.00000 -1.20000 AFIX 65 C38 1 0.591961 0.416166 0.552533 11.00000 0.03637 0.05782 = 0.05737 -0.00920 -0.00291 -0.02266 AFIX 43 H38A 2 0.643460 0.452381 0.537946 11.00000 -1.20000 AFIX 65 C39 1 0.495126 0.434352 0.629169 11.00000 0.02753 0.04477 = 0.04348 -0.00234 -0.00844 -0.01101 AFIX 0 C40 1 0.478113 0.499759 0.694936 11.00000 0.03141 0.04457 = 0.04744 -0.00366 -0.00715 -0.01778 PART 1 CU1 5 0.258829 0.457441 0.758826 21.00000 0.02856 0.04857 = 0.04730 0.00388 -0.01236 -0.01836 N3 3 0.302965 0.184368 0.929575 21.00000 0.06828 0.03246 = 0.03976 0.00121 -0.02493 -0.01680 N4 3 0.377411 0.190129 0.567528 21.00000 0.06230 0.02772 = 0.03570 -0.00952 -0.01924 -0.01487 AFIX 66 C1 1 0.075169 0.618551 0.682983 21.00000 0.03608 0.03322 = 0.03625 0.00174 -0.01440 -0.01781 C2 1 0.102573 0.588901 0.600081 21.00000 0.03333 0.03715 = 0.03276 -0.00103 -0.01047 -0.01646 C3 1 0.095548 0.655600 0.534755 21.00000 0.03912 0.04627 = 0.03670 -0.00352 -0.01098 -0.01227 AFIX 43 H3B 2 0.114278 0.635335 0.478096 21.00000 -1.20000 AFIX 65 C4 1 0.061117 0.751949 0.552330 21.00000 0.03565 0.04326 = 0.03714 0.00454 -0.00795 -0.00635 AFIX 43 H4B 2 0.056316 0.797535 0.507682 21.00000 -1.20000 AFIX 65 C5 1 0.033713 0.781600 0.635231 21.00000 0.03244 0.03449 = 0.04759 -0.00296 -0.00678 -0.01424 AFIX 43 H5A 2 0.010181 0.847451 0.647242 21.00000 -1.20000 AFIX 65 C6 1 0.040738 0.714903 0.700558 21.00000 0.03519 0.04281 = 0.03670 -0.00156 -0.01396 -0.01400 AFIX 0 C7 1 0.013085 0.743951 0.794950 21.00000 0.03532 0.02883 = 0.05606 -0.00459 -0.00393 -0.01279 AFIX 33 H7A 2 0.023127 0.686775 0.830870 21.00000 -1.50000 H7B 2 0.068708 0.774604 0.795306 21.00000 -1.50000 H7C 2 -0.069852 0.788617 0.817628 21.00000 -1.50000 AFIX 0 C8 1 0.140556 0.485219 0.579728 21.00000 0.04877 0.04231 = 0.04509 -0.00568 -0.02017 -0.01613 AFIX 33 H8A 2 0.141102 0.447542 0.632046 21.00000 -1.50000 H8B 2 0.083914 0.476143 0.557247 21.00000 -1.50000 H8C 2 0.221470 0.464222 0.536591 21.00000 -1.50000 AFIX 66 C16 1 0.412122 0.106051 0.904899 21.00000 0.07232 0.03892 = 0.03990 0.00744 -0.02493 -0.01547 C17 1 0.408388 0.027641 0.871813 21.00000 0.07765 0.04495 = 0.04991 -0.00025 -0.03448 -0.00897 C18 1 0.508010 -0.056308 0.852974 21.00000 0.08822 0.05751 = 0.07196 -0.00821 -0.03909 0.00317 AFIX 43 H18A 2 0.505457 -0.109897 0.830361 21.00000 -1.20000 AFIX 65 C19 1 0.611367 -0.061847 0.867221 21.00000 0.08396 0.07259 = 0.06988 -0.00387 -0.03353 0.00465 AFIX 43 H19A 2 0.679454 -0.119223 0.854345 21.00000 -1.20000 AFIX 65 C20 1 0.615103 0.016562 0.900308 21.00000 0.07585 0.07564 = 0.07690 0.02618 -0.04294 -0.02091 AFIX 43 H20A 2 0.685744 0.012776 0.910045 21.00000 -1.20000 AFIX 65 C21 1 0.515482 0.100511 0.919147 21.00000 0.08445 0.05249 = 0.06690 0.01995 -0.03516 -0.02823 AFIX 0 C22 1 0.511603 0.191641 0.962107 21.00000 0.10175 0.07541 = 0.08339 0.02206 -0.04802 -0.04691 AFIX 33 H22A 2 0.433814 0.243008 0.970001 21.00000 -1.50000 H22B 2 0.522196 0.173827 1.017973 21.00000 -1.50000 H22C 2 0.576431 0.213685 0.924558 21.00000 -1.50000 AFIX 0 C23 1 0.296619 0.028439 0.859489 21.00000 0.09449 0.05950 = 0.06009 -0.00607 -0.03633 -0.02568 AFIX 33 H23A 2 0.312267 -0.033131 0.835612 21.00000 -1.50000 H23B 2 0.231048 0.039310 0.914952 21.00000 -1.50000 H23C 2 0.273720 0.079660 0.819872 21.00000 -1.50000 AFIX 0 C24 1 0.355192 0.233327 0.781174 21.00000 0.05287 0.02169 = 0.04479 0.00049 -0.01957 -0.01146 AFIX 23 H24A 2 0.411633 0.268289 0.768420 21.00000 -1.20000 H24B 2 0.404337 0.164574 0.771811 21.00000 -1.20000 AFIX 0 C25 1 0.293664 0.262307 0.718621 21.00000 0.04040 0.02086 = 0.04035 -0.00139 -0.00675 -0.01502 AFIX 23 H25A 2 0.243477 0.330825 0.728344 21.00000 -1.20000 H25B 2 0.238391 0.226444 0.730408 21.00000 -1.20000 AFIX 66 C27 1 0.325033 0.121734 0.597333 21.00000 0.04995 0.04010 = 0.04517 -0.00550 -0.01822 -0.01537 C28 1 0.209332 0.142034 0.597004 21.00000 0.06064 0.05320 = 0.06043 0.00296 -0.02462 -0.01642 C29 1 0.162387 0.069398 0.610191 21.00000 0.05677 0.06434 = 0.08334 -0.00582 -0.03404 -0.02434 AFIX 43 H29A 2 0.083311 0.083272 0.609966 21.00000 -1.20000 AFIX 65 C30 1 0.231142 -0.023537 0.623707 21.00000 0.07131 0.04550 = 0.08041 -0.00881 -0.02772 -0.02224 AFIX 43 H30A 2 0.199056 -0.073180 0.632720 21.00000 -1.20000 AFIX 65 C31 1 0.346843 -0.043838 0.624036 21.00000 0.06545 0.03989 = 0.07910 -0.00678 -0.02426 -0.01475 AFIX 43 H31A 2 0.393834 -0.107355 0.633274 21.00000 -1.20000 AFIX 65 C32 1 0.393790 0.028797 0.610849 21.00000 0.05094 0.03549 = 0.06005 -0.00232 -0.02087 -0.01164 AFIX 0 C33 1 0.521994 0.007086 0.604568 21.00000 0.04701 0.04313 = 0.06495 -0.02807 -0.01418 -0.00145 AFIX 33 H33A 2 0.539307 0.066489 0.595299 21.00000 -1.50000 H33B 2 0.533515 -0.022564 0.657973 21.00000 -1.50000 H33C 2 0.576581 -0.036794 0.556345 21.00000 -1.50000 AFIX 0 C34 1 0.133594 0.242794 0.576811 21.00000 0.05814 0.06575 = 0.07273 -0.00617 -0.02689 -0.01118 AFIX 33 H34A 2 0.055169 0.243077 0.579666 21.00000 -1.50000 H34B 2 0.121867 0.288420 0.618870 21.00000 -1.50000 H34C 2 0.175512 0.261053 0.519038 21.00000 -1.50000 AFIX 66 C41 1 0.356495 0.578513 0.828901 21.00000 0.02696 0.04374 = 0.04692 -0.00738 -0.00486 -0.01819 C42 1 0.373195 0.538264 0.905044 21.00000 0.03296 0.04550 = 0.04426 -0.00409 -0.01169 -0.02070 C43 1 0.349968 0.596689 0.971962 21.00000 0.05674 0.04115 = 0.04864 -0.00242 -0.01662 -0.02027 AFIX 43 H43A 2 0.361382 0.569180 1.024003 21.00000 -1.20000 AFIX 65 C44 1 0.310041 0.695364 0.962737 21.00000 0.05940 0.04187 = 0.05455 -0.00486 -0.01828 -0.02853 AFIX 43 H44A 2 0.294166 0.735294 1.008473 21.00000 -1.20000 AFIX 65 C45 1 0.293340 0.735614 0.886595 21.00000 0.04555 0.04377 = 0.04952 -0.00335 -0.00419 -0.02425 AFIX 43 H45A 2 0.266051 0.803054 0.880290 21.00000 -1.20000 AFIX 65 C46 1 0.316567 0.677190 0.819676 21.00000 0.03186 0.05300 = 0.04592 -0.00290 -0.00326 -0.02381 AFIX 0 C47 1 0.297295 0.728826 0.735895 21.00000 0.03292 0.05211 = 0.05492 -0.01964 0.00280 -0.02355 AFIX 33 H47A 2 0.316146 0.681143 0.693280 21.00000 -1.50000 H47B 2 0.213307 0.771467 0.749218 21.00000 -1.50000 H47C 2 0.350368 0.766192 0.712740 21.00000 -1.50000 AFIX 0 C48 1 0.419850 0.430347 0.912161 21.00000 0.06467 0.04712 = 0.05125 -0.00953 -0.02532 -0.01005 AFIX 33 H48A 2 0.427018 0.412541 0.969001 21.00000 -1.50000 H48B 2 0.363720 0.404805 0.904261 21.00000 -1.50000 H48C 2 0.498971 0.403939 0.867823 21.00000 -1.50000 AFIX 0 PART 2 CU1' 5 0.241298 0.496395 0.761078 -21.00000 0.03093 0.08849 = 0.04619 -0.00268 -0.01178 -0.02707 N3' 3 0.325716 0.193842 0.933680 -21.00000 0.05776 0.03975 = 0.04485 -0.00378 -0.03229 -0.01766 N4' 3 0.368925 0.204514 0.578246 -21.00000 0.04815 0.03445 = 0.03441 -0.00049 -0.00226 -0.01557 AFIX 66 C1' 1 0.070946 0.635391 0.692079 -21.00000 0.03387 0.04157 = 0.03355 0.00111 -0.01613 -0.02289 C2' 1 0.099235 0.610165 0.607631 -21.00000 0.03656 0.04214 = 0.04046 0.00021 -0.01269 -0.01941 C3' 1 0.083142 0.680683 0.546308 -21.00000 0.03439 0.03914 = 0.02689 -0.00440 -0.00619 -0.01077 AFIX 43 H3'B 2 0.102477 0.663442 0.488591 -21.00000 -1.20000 AFIX 65 C4' 1 0.038761 0.776427 0.569433 -21.00000 0.03794 0.03568 = 0.03995 0.00226 -0.00603 -0.01268 AFIX 43 H4'B 2 0.027762 0.824623 0.527521 -21.00000 -1.20000 AFIX 65 C5' 1 0.010471 0.801654 0.653881 -21.00000 0.04101 0.04091 = 0.04597 -0.00289 -0.01182 -0.01152 AFIX 43 H5'A 2 -0.019861 0.867091 0.669685 -21.00000 -1.20000 AFIX 65 C6' 1 0.026564 0.731137 0.715205 -21.00000 0.03257 0.03480 = 0.04013 -0.00581 -0.00899 -0.01806 AFIX 0 C7' 1 -0.016615 0.765835 0.802094 -21.00000 0.02385 0.04161 = 0.05090 -0.01613 -0.02189 0.01660 AFIX 33 H7'A 2 -0.001691 0.711603 0.840795 -21.00000 -1.50000 H7'B 2 0.025747 0.807293 0.805073 -21.00000 -1.50000 H7'C 2 -0.103195 0.802151 0.819365 -21.00000 -1.50000 AFIX 0 C8' 1 0.143192 0.505885 0.582830 -21.00000 0.05339 0.05358 = 0.03775 -0.00519 -0.00569 -0.02689 AFIX 33 H8'A 2 0.158851 0.500936 0.521343 -21.00000 -1.50000 H8'B 2 0.217525 0.471004 0.595337 -21.00000 -1.50000 H8'C 2 0.081586 0.478374 0.615794 -21.00000 -1.50000 AFIX 66 C16' 1 0.431690 0.109115 0.904189 -21.00000 0.06572 0.04655 = 0.04835 0.00403 -0.02422 -0.00773 C17' 1 0.425718 0.023330 0.887742 -21.00000 0.07641 0.04794 = 0.05952 0.00426 -0.02382 -0.01101 C18' 1 0.528677 -0.058117 0.867524 -21.00000 0.07946 0.05068 = 0.07278 -0.00566 -0.01910 -0.00361 AFIX 43 H18B 2 0.524595 -0.116748 0.856283 -21.00000 -1.20000 AFIX 65 C19' 1 0.637609 -0.053779 0.863754 -21.00000 0.08075 0.06801 = 0.08086 0.00320 -0.03143 0.00142 AFIX 43 H19B 2 0.707977 -0.109445 0.849936 -21.00000 -1.20000 AFIX 65 C20' 1 0.643582 0.032006 0.880201 -21.00000 0.07596 0.07503 = 0.07801 0.01368 -0.03864 -0.01042 AFIX 43 H20B 2 0.718033 0.034970 0.877625 -21.00000 -1.20000 AFIX 65 C21' 1 0.540624 0.113453 0.900419 -21.00000 0.07718 0.06246 = 0.06826 0.00620 -0.03809 -0.01965 AFIX 0 C22' 1 0.550416 0.197301 0.915103 -21.00000 0.08475 0.09701 = 0.09481 -0.01681 -0.04167 -0.03135 AFIX 33 H22D 2 0.471453 0.248359 0.928541 -21.00000 -1.50000 H22E 2 0.579340 0.189043 0.963545 -21.00000 -1.50000 H22F 2 0.607434 0.214254 0.863688 -21.00000 -1.50000 AFIX 0 C23' 1 0.304139 0.022642 0.890545 -21.00000 0.09858 0.04981 = 0.09007 0.00382 -0.02800 -0.02668 AFIX 33 H23D 2 0.243207 0.086520 0.905920 -21.00000 -1.50000 H23E 2 0.311423 0.004341 0.834012 -21.00000 -1.50000 H23F 2 0.280137 -0.023373 0.933494 -21.00000 -1.50000 AFIX 0 C24' 1 0.348697 0.258043 0.784901 -21.00000 0.02877 0.01473 = 0.03881 0.00301 -0.01124 -0.01376 AFIX 23 H24C 2 0.433261 0.214966 0.773146 -21.00000 -1.20000 H24D 2 0.348378 0.324330 0.775809 -21.00000 -1.20000 AFIX 0 C25' 1 0.303202 0.236670 0.721739 -21.00000 0.04041 0.01239 = 0.04204 -0.00080 -0.01163 -0.01074 AFIX 23 H25C 2 0.217709 0.278222 0.735358 -21.00000 -1.20000 H25D 2 0.305665 0.169812 0.730317 -21.00000 -1.20000 AFIX 66 C27' 1 0.304678 0.132604 0.600084 -21.00000 0.04680 0.03675 = 0.04679 -0.00006 -0.02173 -0.01898 C28' 1 0.186226 0.154917 0.605072 -21.00000 0.04868 0.05076 = 0.05652 -0.00117 -0.03253 -0.01675 C29' 1 0.132570 0.085917 0.630458 -21.00000 0.06307 0.05480 = 0.07879 -0.00689 -0.02634 -0.02892 AFIX 43 H29B 2 0.051613 0.101168 0.633867 -21.00000 -1.20000 AFIX 65 C30' 1 0.197367 -0.005398 0.650856 -21.00000 0.06285 0.04748 = 0.08925 -0.01224 -0.01914 -0.02695 AFIX 43 H30B 2 0.160695 -0.052557 0.668206 -21.00000 -1.20000 AFIX 65 C31' 1 0.315820 -0.027713 0.645868 -21.00000 0.05318 0.02902 = 0.08825 -0.00601 -0.01096 -0.00867 AFIX 43 H31B 2 0.360105 -0.090123 0.659809 -21.00000 -1.20000 AFIX 65 C32' 1 0.369477 0.041287 0.620482 -21.00000 0.05273 0.03889 = 0.06588 -0.00929 -0.01518 -0.01459 AFIX 0 C33' 1 0.496469 0.019130 0.628293 -21.00000 0.04652 0.02578 = 0.06847 0.01150 0.00113 -0.00199 AFIX 33 H33D 2 0.522382 0.074124 0.608100 -21.00000 -1.50000 H33E 2 0.491055 0.006567 0.688438 -21.00000 -1.50000 H33F 2 0.554997 -0.037089 0.593202 -21.00000 -1.50000 AFIX 0 C34' 1 0.110655 0.256087 0.596248 -21.00000 0.05465 0.05869 = 0.06978 0.01189 -0.02975 -0.01716 AFIX 33 H34D 2 0.161272 0.295678 0.578031 -21.00000 -1.50000 H34E 2 0.073370 0.259537 0.553279 -21.00000 -1.50000 H34F 2 0.047728 0.279440 0.651642 -21.00000 -1.50000 AFIX 66 C41' 1 0.358975 0.588232 0.820782 -21.00000 0.03047 0.04670 = 0.04453 -0.00543 -0.00927 -0.01829 C42' 1 0.372339 0.559356 0.900081 -21.00000 0.04136 0.05070 = 0.04875 -0.00932 -0.01630 -0.01892 C43' 1 0.345392 0.627155 0.960435 -21.00000 0.05440 0.04797 = 0.04926 0.00053 -0.01909 -0.02818 AFIX 43 H43B 2 0.354526 0.607419 1.014632 -21.00000 -1.20000 AFIX 65 C44' 1 0.305081 0.723831 0.941490 -21.00000 0.06549 0.04072 = 0.05185 -0.00680 -0.00977 -0.02352 AFIX 43 H44B 2 0.286664 0.770168 0.982739 -21.00000 -1.20000 AFIX 65 C45' 1 0.291715 0.752709 0.862191 -21.00000 0.05234 0.04841 = 0.05783 0.00376 -0.01506 -0.02290 AFIX 43 H45B 2 0.264164 0.818782 0.849244 -21.00000 -1.20000 AFIX 65 C46' 1 0.318662 0.684910 0.801837 -21.00000 0.03562 0.04234 = 0.04258 -0.00055 -0.00857 -0.02078 AFIX 0 C47' 1 0.305804 0.710180 0.715793 -21.00000 0.05540 0.01688 = 0.05275 -0.01720 -0.01438 -0.00741 AFIX 33 H47D 2 0.329601 0.651625 0.683887 -21.00000 -1.50000 H47E 2 0.221803 0.748804 0.722868 -21.00000 -1.50000 H47F 2 0.357549 0.746733 0.684029 -21.00000 -1.50000 AFIX 0 C48' 1 0.407755 0.453339 0.924130 -21.00000 0.03602 0.05817 = 0.03571 -0.01831 -0.00878 -0.00123 AFIX 33 H48D 2 0.423814 0.415090 0.874982 -21.00000 -1.50000 H48E 2 0.480253 0.433946 0.939850 -21.00000 -1.50000 H48F 2 0.341835 0.443220 0.972929 -21.00000 -1.50000 AFIX 0 PART 1 N7 3 0.699623 0.674126 0.695329 21.00000 0.03313 0.04519 = 0.05141 -0.00293 -0.00993 -0.02128 C49 1 0.792429 0.587648 0.656163 21.00000 0.03934 0.04665 = 0.05087 -0.00587 -0.01296 -0.01182 AFIX 33 H49A 2 0.839155 0.601012 0.597953 21.00000 -1.50000 H49B 2 0.845573 0.561156 0.690259 21.00000 -1.50000 H49C 2 0.756217 0.541456 0.653410 21.00000 -1.50000 AFIX 0 C50 1 0.620230 0.665868 0.784460 21.00000 0.04283 0.05371 = 0.05562 -0.00170 -0.00483 -0.02522 AFIX 33 H50A 2 0.560131 0.728858 0.805096 21.00000 -1.50000 H50B 2 0.579442 0.621802 0.785084 21.00000 -1.50000 H50C 2 0.668798 0.641502 0.821933 21.00000 -1.50000 AFIX 0 C51 1 0.751954 0.746039 0.705617 21.00000 0.03162 0.04889 = 0.05377 -0.00414 -0.00520 -0.02227 AFIX 33 H51A 2 0.686361 0.804471 0.732578 21.00000 -1.50000 H51B 2 0.801999 0.718801 0.741834 21.00000 -1.50000 H51C 2 0.801224 0.761184 0.649069 21.00000 -1.50000 AFIX 0 C52 1 0.632427 0.707871 0.634038 21.00000 0.04151 0.06016 = 0.06290 -0.00419 -0.02369 -0.01297 AFIX 33 H52A 2 0.565648 0.767859 0.655270 21.00000 -1.50000 H52B 2 0.686692 0.718381 0.577724 21.00000 -1.50000 H52C 2 0.600676 0.659603 0.628747 21.00000 -1.50000 AFIX 0 PART 2 N7' 3 0.700004 0.678578 0.702544 -21.00000 0.03418 0.04663 = 0.05204 -0.00194 -0.01131 -0.01796 C49' 1 0.796187 0.577279 0.669880 -21.00000 0.03836 0.04596 = 0.05257 -0.00758 -0.01176 -0.01280 AFIX 33 H49D 2 0.755181 0.532312 0.674029 -21.00000 -1.50000 H49E 2 0.845522 0.581632 0.609939 -21.00000 -1.50000 H49F 2 0.847797 0.554766 0.705316 -21.00000 -1.50000 AFIX 0 C50' 1 0.635713 0.646655 0.792638 -21.00000 0.03609 0.04600 = 0.05224 0.00728 -0.00917 -0.01284 AFIX 33 H50D 2 0.593066 0.606467 0.787403 -21.00000 -1.50000 H50E 2 0.695299 0.610200 0.819906 -21.00000 -1.50000 H50F 2 0.577954 0.703029 0.827810 -21.00000 -1.50000 AFIX 0 C51' 1 0.771711 0.740924 0.693482 -21.00000 0.03738 0.04297 = 0.05575 -0.00566 -0.00982 -0.01878 AFIX 33 H51D 2 0.831779 0.710700 0.721690 -21.00000 -1.50000 H51E 2 0.812445 0.749756 0.632441 -21.00000 -1.50000 H51F 2 0.717883 0.803159 0.720377 -21.00000 -1.50000 AFIX 0 C52' 1 0.607872 0.725017 0.659242 -21.00000 0.03346 0.04815 = 0.04292 -0.00281 -0.00846 -0.01902 AFIX 33 H52D 2 0.560859 0.684210 0.665154 -21.00000 -1.50000 H52E 2 0.554075 0.787255 0.686143 -21.00000 -1.50000 H52F 2 0.648636 0.733852 0.598208 -21.00000 -1.50000 AFIX 0 PART 1 O3 4 0.798839 0.179178 0.681501 31.00000 0.07775 0.13890 = 0.17578 0.03921 -0.01442 -0.00439 C53 1 0.718638 0.265947 0.723343 31.00000 0.08002 0.14187 = 0.17624 0.03560 -0.01386 -0.00356 AFIX 23 H53A 2 0.652038 0.254545 0.771824 31.00000 -1.20000 H53B 2 0.683755 0.310126 0.682849 31.00000 -1.20000 AFIX 0 C54 1 0.785102 0.311172 0.757046 31.00000 0.08146 0.14208 = 0.17623 0.03550 -0.01325 -0.00450 AFIX 33 H54A 2 0.728607 0.371686 0.786165 31.00000 -1.50000 H54B 2 0.818700 0.267591 0.797619 31.00000 -1.50000 H54C 2 0.850351 0.323057 0.708828 31.00000 -1.50000 AFIX 0 C55 1 0.734724 0.138778 0.657649 31.00000 0.07894 0.14031 = 0.17651 0.03770 -0.01586 -0.00451 AFIX 23 H55A 2 0.696991 0.181576 0.617824 31.00000 -1.20000 H55B 2 0.670154 0.128750 0.708816 31.00000 -1.20000 AFIX 0 C56 1 0.817531 0.046029 0.614823 31.00000 0.08064 0.14114 = 0.18094 0.03580 -0.01375 -0.00571 AFIX 33 H56A 2 0.772454 0.016253 0.597357 31.00000 -1.50000 H56B 2 0.880825 0.056582 0.564041 31.00000 -1.50000 H56C 2 0.854071 0.003919 0.654752 31.00000 -1.50000 AFIX 0 PART 2 O3' 4 0.809615 0.218443 0.720090 -31.00000 0.07942 0.14019 = 0.17554 0.03741 -0.01459 -0.00390 C53' 1 0.767162 0.316510 0.740727 -31.00000 0.08183 0.14150 = 0.17644 0.03554 -0.01216 -0.00477 AFIX 23 H53C 2 0.684348 0.337033 0.782880 -31.00000 -1.20000 H53D 2 0.768615 0.356626 0.688816 -31.00000 -1.20000 AFIX 0 C54' 1 0.858033 0.321276 0.779706 -31.00000 0.08336 0.14271 = 0.17665 0.03383 -0.01067 -0.00748 AFIX 33 H54D 2 0.836925 0.387256 0.796636 -31.00000 -1.50000 H54E 2 0.855656 0.280084 0.830254 -31.00000 -1.50000 H54F 2 0.939219 0.299513 0.736976 -31.00000 -1.50000 AFIX 0 C55' 1 0.745760 0.196234 0.679075 -31.00000 0.07952 0.14033 = 0.17662 0.03791 -0.01465 -0.00475 AFIX 23 H55C 2 0.749225 0.236249 0.626990 -31.00000 -1.20000 H55D 2 0.660578 0.217506 0.717284 -31.00000 -1.20000 AFIX 0 C56' 1 0.777109 0.098745 0.652556 -31.00000 0.07911 0.14061 = 0.17696 0.03726 -0.01471 -0.00515 AFIX 33 H56D 2 0.722001 0.097070 0.624687 -31.00000 -1.50000 H56E 2 0.859853 0.076207 0.612096 -31.00000 -1.50000 H56F 2 0.770576 0.057331 0.703032 -31.00000 -1.50000 AFIX 0 PART 0 O4 4 0.000000 0.000000 1.000000 10.50000 0.14925 0.13891 = 0.15404 -0.02045 -0.05610 -0.04527 PART 1 C57 1 0.032697 -0.066856 1.060112 41.00000 0.14998 0.14025 = 0.15346 -0.02071 -0.05508 -0.04049 AFIX 23 H57A 2 0.116967 -0.109799 1.033765 41.00000 -1.20000 H57B 2 -0.019196 -0.106198 1.077034 41.00000 -1.20000 AFIX 0 C58 1 0.021604 -0.021458 1.137087 41.00000 0.15138 0.14040 = 0.15266 -0.02093 -0.05424 -0.03874 AFIX 33 H58A 2 0.045412 -0.070851 1.177803 41.00000 -1.50000 H58B 2 0.074060 0.016564 1.120749 41.00000 -1.50000 H58C 2 -0.062053 0.020163 1.164003 41.00000 -1.50000 AFIX 0 PART 2 C57' 1 0.007992 0.020869 1.072967 -41.00000 0.15027 0.14031 = 0.15241 -0.02127 -0.05476 -0.04023 AFIX 23 H57C 2 -0.073153 0.060358 1.109967 -41.00000 -1.20000 H57D 2 0.060040 0.059899 1.058584 -41.00000 -1.20000 AFIX 0 C58' 1 0.057176 -0.064406 1.123267 -41.00000 0.15188 0.14139 = 0.15292 -0.02062 -0.05367 -0.03811 AFIX 33 H58D 2 0.059946 -0.042900 1.175187 -41.00000 -1.50000 H58E 2 0.005110 -0.102746 1.139457 -41.00000 -1.50000 H58F 2 0.138561 -0.103206 1.087974 -41.00000 -1.50000 AFIX 0 PART 0 O5 4 -0.302012 0.721162 0.917141 10.50000 0.11491 0.14180 = 0.11146 -0.03658 -0.04614 0.00133 AFIX 3 H5B 2 -0.236162 0.673653 0.896590 10.50000 -1.50000 H5C 2 -0.287972 0.744994 0.954580 10.50000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM full_a.res in P-1 REM wR2 = 0.2307, GooF = S = 1.128, Restrained GooF = 1.069 for all data REM R1 = 0.0672 for 6679 Fo > 4sig(Fo) and 0.1237 for all 10899 data REM 961 parameters refined using 1916 restraints END WGHT 0.1358 0.1251 REM Instructions for potential hydrogen bonds HTAB C24 N5 HTAB C25 N2 HTAB C24' N5 HTAB C25' N2 EQIV $2 x+1, y, z HTAB C49 O1_$2 HTAB C49 O2 HTAB C50 O2 HTAB C50 O1_$2 HTAB C50 O5_$2 HTAB C51 O1_$2 HTAB C52 O2 HTAB C49' O2 HTAB C49' O1_$2 HTAB C50' O2 HTAB C50' O1_$2 HTAB C51' O1_$2 HTAB C52' O2 HTAB O5 O1 EQIV $3 -x, -y+1, -z+2 HTAB O5 N3_$3 HTAB O5 N3'_$3 REM Highest difference peak 0.655, deepest hole -0.541, 1-sigma level 0.066 Q1 1 0.0375 0.4408 0.8697 11.00000 0.05 0.65 Q2 1 0.1414 0.3343 0.8945 11.00000 0.05 0.65 Q3 1 0.4867 0.4147 0.6362 11.00000 0.05 0.61 Q4 1 0.2376 0.6872 0.7073 11.00000 0.05 0.47 Q5 1 0.9052 0.2894 0.8113 11.00000 0.05 0.45 ; _shelx_res_checksum 37849 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 O1 O -0.11242(19) 0.59164(17) 0.82095(15) 0.0483(6) Uani 1 1 d . U . . . O2 O 0.5606(2) 0.53190(19) 0.68170(17) 0.0603(7) Uani 1 1 d . U . . . N1 N 0.0919(2) 0.55226(19) 0.74964(16) 0.0396(6) Uani 1 1 d . U . . . N6 N 0.3768(2) 0.51765(19) 0.76114(17) 0.0389(6) Uani 1 1 d . U . . . C9 C -0.0036(3) 0.5440(2) 0.8114(2) 0.0394(7) Uani 1 1 d . U . . . N2 N 0.13591(13) 0.40176(13) 0.85474(9) 0.0358(6) Uani 1 1 d G U . . . C10 C 0.01955(15) 0.46784(11) 0.87427(11) 0.0376(7) Uani 1 1 d G U . A . C11 C -0.07211(12) 0.45482(13) 0.94591(12) 0.0455(8) Uani 1 1 d G U . A . H11A H -0.151640 0.499982 0.959255 0.055 Uiso 1 1 calc R U . . . C12 C -0.04740(15) 0.37571(15) 0.99801(11) 0.0500(9) Uani 1 1 d G U . A . H12A H -0.110049 0.366805 1.046971 0.060 Uiso 1 1 calc R U . . . C13 C 0.06896(18) 0.30962(13) 0.97848(11) 0.0476(8) Uani 1 1 d G U . A . H13A H 0.085846 0.255555 1.014094 0.057 Uiso 1 1 calc R U . . . C14 C 0.16062(13) 0.32265(12) 0.90685(12) 0.0387(7) Uani 1 1 d G U . A . C15 C 0.2798(3) 0.2478(2) 0.8755(2) 0.0400(7) Uani 1 1 d . U . . . C26 C 0.3690(3) 0.2490(2) 0.6272(2) 0.0367(7) Uani 1 1 d . U . . . N5 N 0.41977(13) 0.38136(13) 0.65051(9) 0.0351(6) Uani 1 1 d G U . . . C35 C 0.44126(16) 0.31019(13) 0.59522(12) 0.0376(7) Uani 1 1 d G U . A . C36 C 0.53810(18) 0.29200(14) 0.51858(12) 0.0482(8) Uani 1 1 d G U . A . H36A H 0.552779 0.243361 0.480794 0.058 Uiso 1 1 calc R U . . . C37 C 0.61345(16) 0.34499(16) 0.49724(11) 0.0552(9) Uani 1 1 d G U . A . H37A H 0.679628 0.332565 0.444864 0.066 Uiso 1 1 calc R U . . . C38 C 0.59196(16) 0.41617(15) 0.55253(13) 0.0516(9) Uani 1 1 d G U . A . H38A H 0.643460 0.452381 0.537946 0.062 Uiso 1 1 calc R U . . . C39 C 0.49513(16) 0.43435(13) 0.62917(12) 0.0399(7) Uani 1 1 d G U . A . C40 C 0.4781(3) 0.4998(2) 0.6949(2) 0.0412(7) Uani 1 1 d . U . . . Cu1 Cu 0.2588(2) 0.4574(2) 0.75883(16) 0.0405(4) Uani 0.589(8) 1 d . U P A 1 N3 N 0.3030(12) 0.1844(11) 0.9296(12) 0.045(3) Uani 0.589(8) 1 d . U P A 1 N4 N 0.3774(18) 0.1901(12) 0.5675(11) 0.040(2) Uani 0.589(8) 1 d . U P A 1 C1 C 0.0752(14) 0.6186(7) 0.6830(7) 0.033(2) Uani 0.589(8) 1 d G U P A 1 C2 C 0.1026(14) 0.5889(6) 0.6001(7) 0.0333(18) Uani 0.589(8) 1 d G U P A 1 C3 C 0.0955(12) 0.6556(7) 0.5348(6) 0.042(2) Uani 0.589(8) 1 d G U P A 1 H3B H 0.114278 0.635335 0.478096 0.050 Uiso 0.589(8) 1 calc R U P A 1 C4 C 0.0611(10) 0.7519(7) 0.5523(6) 0.043(2) Uani 0.589(8) 1 d G U P A 1 H4B H 0.056316 0.797535 0.507682 0.051 Uiso 0.589(8) 1 calc R U P A 1 C5 C 0.0337(10) 0.7816(6) 0.6352(6) 0.0391(19) Uani 0.589(8) 1 d G U P A 1 H5A H 0.010181 0.847451 0.647242 0.047 Uiso 0.589(8) 1 calc R U P A 1 C6 C 0.0407(12) 0.7149(8) 0.7006(6) 0.037(2) Uani 0.589(8) 1 d G U P A 1 C7 C 0.0131(9) 0.7440(7) 0.7949(9) 0.043(2) Uani 0.589(8) 1 d . U P A 1 H7A H 0.023127 0.686775 0.830870 0.064 Uiso 0.589(8) 1 calc R U P A 1 H7B H 0.068708 0.774604 0.795306 0.064 Uiso 0.589(8) 1 calc R U P A 1 H7C H -0.069852 0.788617 0.817628 0.064 Uiso 0.589(8) 1 calc R U P A 1 C8 C 0.1406(18) 0.4852(10) 0.5797(12) 0.044(3) Uani 0.589(8) 1 d . U P A 1 H8A H 0.141102 0.447542 0.632046 0.065 Uiso 0.589(8) 1 calc R U P A 1 H8B H 0.083914 0.476143 0.557247 0.065 Uiso 0.589(8) 1 calc R U P A 1 H8C H 0.221470 0.464222 0.536591 0.065 Uiso 0.589(8) 1 calc R U P A 1 C16 C 0.4121(9) 0.1061(7) 0.9049(7) 0.0506(19) Uani 0.589(8) 1 d G U P A 1 C17 C 0.4084(10) 0.0276(8) 0.8718(8) 0.057(2) Uani 0.589(8) 1 d G U P A 1 C18 C 0.5080(12) -0.0563(8) 0.8530(8) 0.077(3) Uani 0.589(8) 1 d G U P A 1 H18A H 0.505457 -0.109897 0.830361 0.092 Uiso 0.589(8) 1 calc R U P A 1 C19 C 0.6114(10) -0.0618(7) 0.8672(7) 0.083(3) Uani 0.589(8) 1 d G U P A 1 H19A H 0.679454 -0.119223 0.854345 0.099 Uiso 0.589(8) 1 calc R U P A 1 C20 C 0.6151(8) 0.0166(8) 0.9003(7) 0.075(2) Uani 0.589(8) 1 d G U P A 1 H20A H 0.685744 0.012776 0.910045 0.090 Uiso 0.589(8) 1 calc R U P A 1 C21 C 0.5155(10) 0.1005(7) 0.9191(6) 0.066(2) Uani 0.589(8) 1 d G U P A 1 C22 C 0.5116(10) 0.1916(7) 0.9621(7) 0.079(2) Uani 0.589(8) 1 d . U P A 1 H22A H 0.433814 0.243008 0.970001 0.119 Uiso 0.589(8) 1 calc R U P A 1 H22B H 0.522196 0.173827 1.017973 0.119 Uiso 0.589(8) 1 calc R U P A 1 H22C H 0.576431 0.213685 0.924558 0.119 Uiso 0.589(8) 1 calc R U P A 1 C23 C 0.2966(13) 0.0284(11) 0.8595(7) 0.068(2) Uani 0.589(8) 1 d . U P A 1 H23A H 0.312267 -0.033131 0.835612 0.102 Uiso 0.589(8) 1 calc R U P A 1 H23B H 0.231048 0.039310 0.914952 0.102 Uiso 0.589(8) 1 calc R U P A 1 H23C H 0.273720 0.079660 0.819872 0.102 Uiso 0.589(8) 1 calc R U P A 1 C24 C 0.3552(14) 0.2333(7) 0.7812(11) 0.039(2) Uani 0.589(8) 1 d . U P A 1 H24A H 0.411633 0.268289 0.768420 0.047 Uiso 0.589(8) 1 calc R U P A 1 H24B H 0.404337 0.164574 0.771811 0.047 Uiso 0.589(8) 1 calc R U P A 1 C25 C 0.2937(13) 0.2623(7) 0.7186(10) 0.034(2) Uani 0.589(8) 1 d . U P A 1 H25A H 0.243477 0.330825 0.728344 0.041 Uiso 0.589(8) 1 calc R U P A 1 H25B H 0.238391 0.226444 0.730408 0.041 Uiso 0.589(8) 1 calc R U P A 1 C27 C 0.3250(10) 0.1217(8) 0.5973(11) 0.044(2) Uani 0.589(8) 1 d G U P A 1 C28 C 0.2093(10) 0.1420(7) 0.5970(10) 0.058(3) Uani 0.589(8) 1 d G U P A 1 C29 C 0.1624(8) 0.0694(8) 0.6102(7) 0.064(2) Uani 0.589(8) 1 d G U P A 1 H29A H 0.083311 0.083272 0.609966 0.076 Uiso 0.589(8) 1 calc R U P A 1 C30 C 0.2311(8) -0.0235(8) 0.6237(6) 0.064(2) Uani 0.589(8) 1 d G U P A 1 H30A H 0.199056 -0.073180 0.632720 0.076 Uiso 0.589(8) 1 calc R U P A 1 C31 C 0.3468(8) -0.0438(8) 0.6240(7) 0.062(2) Uani 0.589(8) 1 d G U P A 1 H31A H 0.393834 -0.107355 0.633274 0.074 Uiso 0.589(8) 1 calc R U P A 1 C32 C 0.3938(8) 0.0288(9) 0.6108(9) 0.049(2) Uani 0.589(8) 1 d G U P A 1 C33 C 0.5220(10) 0.0071(10) 0.6046(8) 0.055(3) Uani 0.589(8) 1 d . U P A 1 H33A H 0.539307 0.066489 0.595299 0.082 Uiso 0.589(8) 1 calc R U P A 1 H33B H 0.533515 -0.022564 0.657973 0.082 Uiso 0.589(8) 1 calc R U P A 1 H33C H 0.576581 -0.036794 0.556345 0.082 Uiso 0.589(8) 1 calc R U P A 1 C34 C 0.1336(16) 0.2428(14) 0.5768(12) 0.067(3) Uani 0.589(8) 1 d . U P A 1 H34A H 0.055169 0.243077 0.579666 0.100 Uiso 0.589(8) 1 calc R U P A 1 H34B H 0.121867 0.288420 0.618870 0.100 Uiso 0.589(8) 1 calc R U P A 1 H34C H 0.175512 0.261053 0.519038 0.100 Uiso 0.589(8) 1 calc R U P A 1 C41 C 0.3565(16) 0.5785(8) 0.8289(7) 0.039(2) Uani 0.589(8) 1 d G U P A 1 C42 C 0.3732(14) 0.5383(6) 0.9050(7) 0.0388(17) Uani 0.589(8) 1 d G U P A 1 C43 C 0.3500(10) 0.5967(6) 0.9720(6) 0.048(2) Uani 0.589(8) 1 d G U P A 1 H43A H 0.361382 0.569180 1.024003 0.058 Uiso 0.589(8) 1 calc R U P A 1 C44 C 0.3100(9) 0.6954(5) 0.9627(5) 0.048(2) Uani 0.589(8) 1 d G U P A 1 H44A H 0.294166 0.735294 1.008473 0.058 Uiso 0.589(8) 1 calc R U P A 1 C45 C 0.2933(11) 0.7356(6) 0.8866(6) 0.047(2) Uani 0.589(8) 1 d G U P A 1 H45A H 0.266051 0.803054 0.880290 0.056 Uiso 0.589(8) 1 calc R U P A 1 C46 C 0.3166(15) 0.6772(8) 0.8197(6) 0.0435(19) Uani 0.589(8) 1 d G U P A 1 C47 C 0.2973(11) 0.7288(9) 0.7359(8) 0.047(2) Uani 0.589(8) 1 d . U P A 1 H47A H 0.316146 0.681143 0.693280 0.071 Uiso 0.589(8) 1 calc R U P A 1 H47B H 0.213307 0.771467 0.749218 0.071 Uiso 0.589(8) 1 calc R U P A 1 H47C H 0.350368 0.766192 0.712740 0.071 Uiso 0.589(8) 1 calc R U P A 1 C48 C 0.4199(16) 0.4303(9) 0.9122(11) 0.055(3) Uani 0.589(8) 1 d . U P A 1 H48A H 0.427018 0.412541 0.969001 0.082 Uiso 0.589(8) 1 calc R U P A 1 H48B H 0.363720 0.404805 0.904261 0.082 Uiso 0.589(8) 1 calc R U P A 1 H48C H 0.498971 0.403939 0.867823 0.082 Uiso 0.589(8) 1 calc R U P A 1 Cu1' Cu 0.2413(3) 0.4964(5) 0.7611(2) 0.0534(9) Uani 0.411(8) 1 d . U P A 2 N3' N 0.3257(18) 0.1938(17) 0.9337(18) 0.043(3) Uani 0.411(8) 1 d . U P A 2 N4' N 0.369(3) 0.2045(18) 0.5782(16) 0.042(3) Uani 0.411(8) 1 d . U P A 2 C1' C 0.071(2) 0.6354(11) 0.6921(10) 0.032(2) Uani 0.411(8) 1 d G U P A 2 C2' C 0.099(2) 0.6102(10) 0.6076(11) 0.038(3) Uani 0.411(8) 1 d G U P A 2 C3' C 0.0831(17) 0.6807(11) 0.5463(9) 0.035(3) Uani 0.411(8) 1 d G U P A 2 H3'B H 0.102477 0.663442 0.488591 0.042 Uiso 0.411(8) 1 calc R U P A 2 C4' C 0.0388(14) 0.7764(10) 0.5694(9) 0.040(3) Uani 0.411(8) 1 d G U P A 2 H4'B H 0.027762 0.824623 0.527521 0.048 Uiso 0.411(8) 1 calc R U P A 2 C5' C 0.0105(15) 0.8017(10) 0.6539(10) 0.044(3) Uani 0.411(8) 1 d G U P A 2 H5'A H -0.019861 0.867091 0.669685 0.053 Uiso 0.411(8) 1 calc R U P A 2 C6' C 0.0266(17) 0.7311(12) 0.7152(9) 0.034(2) Uani 0.411(8) 1 d G U P A 2 C7' C -0.0166(13) 0.7658(13) 0.8021(13) 0.043(3) Uani 0.411(8) 1 d . U P A 2 H7'A H -0.001691 0.711603 0.840795 0.065 Uiso 0.411(8) 1 calc R U P A 2 H7'B H 0.025747 0.807293 0.805073 0.065 Uiso 0.411(8) 1 calc R U P A 2 H7'C H -0.103195 0.802151 0.819365 0.065 Uiso 0.411(8) 1 calc R U P A 2 C8' C 0.143(3) 0.5059(17) 0.5828(17) 0.048(4) Uani 0.411(8) 1 d . U P A 2 H8'A H 0.158851 0.500936 0.521343 0.072 Uiso 0.411(8) 1 calc R U P A 2 H8'B H 0.217525 0.471004 0.595337 0.072 Uiso 0.411(8) 1 calc R U P A 2 H8'C H 0.081586 0.478374 0.615794 0.072 Uiso 0.411(8) 1 calc R U P A 2 C16' C 0.4317(13) 0.1091(11) 0.9042(11) 0.056(3) Uani 0.411(8) 1 d G U P A 2 C17' C 0.4257(14) 0.0233(13) 0.8877(12) 0.065(3) Uani 0.411(8) 1 d G U P A 2 C18' C 0.5287(17) -0.0581(11) 0.8675(12) 0.075(4) Uani 0.411(8) 1 d G U P A 2 H18B H 0.524595 -0.116748 0.856283 0.090 Uiso 0.411(8) 1 calc R U P A 2 C19' C 0.6376(14) -0.0538(10) 0.8638(11) 0.084(4) Uani 0.411(8) 1 d G U P A 2 H19B H 0.707977 -0.109445 0.849936 0.101 Uiso 0.411(8) 1 calc R U P A 2 C20' C 0.6436(12) 0.0320(12) 0.8802(10) 0.079(3) Uani 0.411(8) 1 d G U P A 2 H20B H 0.718033 0.034970 0.877625 0.095 Uiso 0.411(8) 1 calc R U P A 2 C21' C 0.5406(14) 0.1135(10) 0.9004(10) 0.067(3) Uani 0.411(8) 1 d G U P A 2 C22' C 0.5504(14) 0.1973(12) 0.9151(11) 0.087(3) Uani 0.411(8) 1 d . U P A 2 H22D H 0.471453 0.248359 0.928541 0.131 Uiso 0.411(8) 1 calc R U P A 2 H22E H 0.579340 0.189043 0.963545 0.131 Uiso 0.411(8) 1 calc R U P A 2 H22F H 0.607434 0.214254 0.863688 0.131 Uiso 0.411(8) 1 calc R U P A 2 C23' C 0.304(2) 0.0226(15) 0.8905(12) 0.081(4) Uani 0.411(8) 1 d . U P A 2 H23D H 0.243207 0.086520 0.905920 0.121 Uiso 0.411(8) 1 calc R U P A 2 H23E H 0.311423 0.004341 0.834012 0.121 Uiso 0.411(8) 1 calc R U P A 2 H23F H 0.280137 -0.023373 0.933494 0.121 Uiso 0.411(8) 1 calc R U P A 2 C24' C 0.3487(15) 0.2580(10) 0.7849(14) 0.026(2) Uani 0.411(8) 1 d . U P A 2 H24C H 0.433261 0.214966 0.773146 0.031 Uiso 0.411(8) 1 calc R U P A 2 H24D H 0.348378 0.324330 0.775809 0.031 Uiso 0.411(8) 1 calc R U P A 2 C25' C 0.303(2) 0.2367(10) 0.7217(15) 0.032(3) Uani 0.411(8) 1 d . U P A 2 H25C H 0.217709 0.278222 0.735358 0.038 Uiso 0.411(8) 1 calc R U P A 2 H25D H 0.305665 0.169812 0.730317 0.038 Uiso 0.411(8) 1 calc R U P A 2 C27' C 0.3047(15) 0.1326(12) 0.6001(15) 0.040(2) Uani 0.411(8) 1 d G U P A 2 C28' C 0.1862(14) 0.1549(11) 0.6051(13) 0.048(2) Uani 0.411(8) 1 d G U P A 2 C29' C 0.1326(11) 0.0859(11) 0.6305(11) 0.062(3) Uani 0.411(8) 1 d G U P A 2 H29B H 0.051613 0.101168 0.633867 0.074 Uiso 0.411(8) 1 calc R U P A 2 C30' C 0.1974(12) -0.0054(10) 0.6509(10) 0.065(3) Uani 0.411(8) 1 d G U P A 2 H30B H 0.160695 -0.052557 0.668206 0.078 Uiso 0.411(8) 1 calc R U P A 2 C31' C 0.3158(12) -0.0277(11) 0.6459(10) 0.062(3) Uani 0.411(8) 1 d G U P A 2 H31B H 0.360105 -0.090123 0.659809 0.074 Uiso 0.411(8) 1 calc R U P A 2 C32' C 0.3695(12) 0.0413(13) 0.6205(13) 0.053(3) Uani 0.411(8) 1 d DG U P A 2 C33' C 0.4965(14) 0.0191(12) 0.6283(11) 0.057(4) Uani 0.411(8) 1 d D U P A 2 H33D H 0.522382 0.074124 0.608100 0.086 Uiso 0.411(8) 1 calc R U P A 2 H33E H 0.491055 0.006567 0.688438 0.086 Uiso 0.411(8) 1 calc R U P A 2 H33F H 0.554997 -0.037089 0.593202 0.086 Uiso 0.411(8) 1 calc R U P A 2 C34' C 0.111(2) 0.2561(19) 0.5962(16) 0.060(4) Uani 0.411(8) 1 d . U P A 2 H34D H 0.161272 0.295678 0.578031 0.091 Uiso 0.411(8) 1 calc R U P A 2 H34E H 0.073370 0.259537 0.553279 0.091 Uiso 0.411(8) 1 calc R U P A 2 H34F H 0.047728 0.279440 0.651642 0.091 Uiso 0.411(8) 1 calc R U P A 2 C41' C 0.359(2) 0.5882(11) 0.8208(10) 0.040(3) Uani 0.411(8) 1 d G U P A 2 C42' C 0.372(2) 0.5594(9) 0.9001(11) 0.045(3) Uani 0.411(8) 1 d DG U P A 2 C43' C 0.3454(15) 0.6272(9) 0.9604(9) 0.047(3) Uani 0.411(8) 1 d G U P A 2 H43B H 0.354526 0.607419 1.014632 0.056 Uiso 0.411(8) 1 calc R U P A 2 C44' C 0.3051(14) 0.7238(9) 0.9415(8) 0.054(3) Uani 0.411(8) 1 d G U P A 2 H44B H 0.286664 0.770168 0.982739 0.064 Uiso 0.411(8) 1 calc R U P A 2 C45' C 0.2917(17) 0.7527(9) 0.8622(8) 0.053(3) Uani 0.411(8) 1 d G U P A 2 H45B H 0.264164 0.818782 0.849244 0.063 Uiso 0.411(8) 1 calc R U P A 2 C46' C 0.319(2) 0.6849(12) 0.8018(9) 0.039(2) Uani 0.411(8) 1 d G U P A 2 C47' C 0.3058(19) 0.7102(11) 0.7158(12) 0.043(3) Uani 0.411(8) 1 d . U P A 2 H47D H 0.329601 0.651625 0.683887 0.064 Uiso 0.411(8) 1 calc R U P A 2 H47E H 0.221803 0.748804 0.722868 0.064 Uiso 0.411(8) 1 calc R U P A 2 H47F H 0.357549 0.746733 0.684029 0.064 Uiso 0.411(8) 1 calc R U P A 2 C48' C 0.4078(19) 0.4533(12) 0.9241(14) 0.047(3) Uani 0.411(8) 1 d D U P A 2 H48D H 0.423814 0.415090 0.874982 0.071 Uiso 0.411(8) 1 calc R U P A 2 H48E H 0.480253 0.433946 0.939850 0.071 Uiso 0.411(8) 1 calc R U P A 2 H48F H 0.341835 0.443220 0.972929 0.071 Uiso 0.411(8) 1 calc R U P A 2 N7 N 0.700(3) 0.674(2) 0.6953(18) 0.0419(19) Uani 0.589(8) 1 d . U P A 1 C49 C 0.792(2) 0.5876(17) 0.6562(13) 0.047(3) Uani 0.589(8) 1 d . U P A 1 H49A H 0.839155 0.601012 0.597953 0.070 Uiso 0.589(8) 1 calc R U P A 1 H49B H 0.845573 0.561156 0.690259 0.070 Uiso 0.589(8) 1 calc R U P A 1 H49C H 0.756217 0.541456 0.653410 0.070 Uiso 0.589(8) 1 calc R U P A 1 C50 C 0.6202(15) 0.6659(11) 0.7845(12) 0.052(2) Uani 0.589(8) 1 d . U P A 1 H50A H 0.560131 0.728858 0.805096 0.077 Uiso 0.589(8) 1 calc R U P A 1 H50B H 0.579442 0.621802 0.785084 0.077 Uiso 0.589(8) 1 calc R U P A 1 H50C H 0.668798 0.641502 0.821933 0.077 Uiso 0.589(8) 1 calc R U P A 1 C51 C 0.7520(14) 0.7460(15) 0.7056(14) 0.045(2) Uani 0.589(8) 1 d . U P A 1 H51A H 0.686361 0.804471 0.732578 0.067 Uiso 0.589(8) 1 calc R U P A 1 H51B H 0.801999 0.718801 0.741834 0.067 Uiso 0.589(8) 1 calc R U P A 1 H51C H 0.801224 0.761184 0.649069 0.067 Uiso 0.589(8) 1 calc R U P A 1 C52 C 0.6324(10) 0.7079(9) 0.6340(7) 0.054(2) Uani 0.589(8) 1 d . U P A 1 H52A H 0.565648 0.767859 0.655270 0.081 Uiso 0.589(8) 1 calc R U P A 1 H52B H 0.686692 0.718381 0.577724 0.081 Uiso 0.589(8) 1 calc R U P A 1 H52C H 0.600676 0.659603 0.628747 0.081 Uiso 0.589(8) 1 calc R U P A 1 N7' N 0.700(4) 0.679(3) 0.703(3) 0.044(2) Uani 0.411(8) 1 d . U P A 2 C49' C 0.796(3) 0.577(2) 0.6699(19) 0.047(3) Uani 0.411(8) 1 d . U P A 2 H49D H 0.755181 0.532312 0.674029 0.070 Uiso 0.411(8) 1 calc R U P A 2 H49E H 0.845522 0.581632 0.609939 0.070 Uiso 0.411(8) 1 calc R U P A 2 H49F H 0.847797 0.554766 0.705316 0.070 Uiso 0.411(8) 1 calc R U P A 2 C50' C 0.636(2) 0.6467(17) 0.7926(17) 0.048(3) Uani 0.411(8) 1 d . U P A 2 H50D H 0.593066 0.606467 0.787403 0.072 Uiso 0.411(8) 1 calc R U P A 2 H50E H 0.695299 0.610200 0.819906 0.072 Uiso 0.411(8) 1 calc R U P A 2 H50F H 0.577954 0.703029 0.827810 0.072 Uiso 0.411(8) 1 calc R U P A 2 C51' C 0.772(2) 0.741(2) 0.693(2) 0.045(3) Uani 0.411(8) 1 d . U P A 2 H51D H 0.831779 0.710700 0.721690 0.068 Uiso 0.411(8) 1 calc R U P A 2 H51E H 0.812445 0.749756 0.632441 0.068 Uiso 0.411(8) 1 calc R U P A 2 H51F H 0.717883 0.803159 0.720377 0.068 Uiso 0.411(8) 1 calc R U P A 2 C52' C 0.6079(13) 0.7250(12) 0.6592(9) 0.041(2) Uani 0.411(8) 1 d . U P A 2 H52D H 0.560859 0.684210 0.665154 0.062 Uiso 0.411(8) 1 calc R U P A 2 H52E H 0.554075 0.787255 0.686143 0.062 Uiso 0.411(8) 1 calc R U P A 2 H52F H 0.648636 0.733852 0.598208 0.062 Uiso 0.411(8) 1 calc R U P A 2 O3 O 0.7988(8) 0.1792(7) 0.6815(8) 0.153(3) Uani 0.586(7) 1 d D U P B 1 C53 C 0.7186(11) 0.2659(9) 0.7233(10) 0.156(3) Uani 0.586(7) 1 d D U P B 1 H53A H 0.652038 0.254545 0.771824 0.187 Uiso 0.586(7) 1 calc R U P B 1 H53B H 0.683755 0.310126 0.682849 0.187 Uiso 0.586(7) 1 calc R U P B 1 C54 C 0.7851(16) 0.3112(11) 0.7570(16) 0.156(3) Uani 0.586(7) 1 d D U P B 1 H54A H 0.728607 0.371686 0.786165 0.234 Uiso 0.586(7) 1 calc R U P B 1 H54B H 0.818700 0.267591 0.797619 0.234 Uiso 0.586(7) 1 calc R U P B 1 H54C H 0.850351 0.323057 0.708828 0.234 Uiso 0.586(7) 1 calc R U P B 1 C55 C 0.7347(12) 0.1388(10) 0.6576(11) 0.154(3) Uani 0.586(7) 1 d D U P B 1 H55A H 0.696991 0.181576 0.617824 0.185 Uiso 0.586(7) 1 calc R U P B 1 H55B H 0.670154 0.128750 0.708816 0.185 Uiso 0.586(7) 1 calc R U P B 1 C56 C 0.8175(11) 0.0460(9) 0.6148(10) 0.157(3) Uani 0.586(7) 1 d D U P B 1 H56A H 0.772454 0.016253 0.597357 0.235 Uiso 0.586(7) 1 calc R U P B 1 H56B H 0.880825 0.056582 0.564041 0.235 Uiso 0.586(7) 1 calc R U P B 1 H56C H 0.854071 0.003919 0.654752 0.235 Uiso 0.586(7) 1 calc R U P B 1 O3' O 0.8096(11) 0.2184(11) 0.7201(10) 0.154(3) Uani 0.414(7) 1 d D U P B 2 C53' C 0.767(2) 0.3165(15) 0.741(2) 0.157(3) Uani 0.414(7) 1 d D U P B 2 H53C H 0.684348 0.337033 0.782880 0.188 Uiso 0.414(7) 1 calc R U P B 2 H53D H 0.768615 0.356626 0.688816 0.188 Uiso 0.414(7) 1 calc R U P B 2 C54' C 0.8580(15) 0.3213(13) 0.7797(13) 0.157(3) Uani 0.414(7) 1 d D U P B 2 H54D H 0.836925 0.387256 0.796636 0.236 Uiso 0.414(7) 1 calc R U P B 2 H54E H 0.855656 0.280084 0.830254 0.236 Uiso 0.414(7) 1 calc R U P B 2 H54F H 0.939219 0.299513 0.736976 0.236 Uiso 0.414(7) 1 calc R U P B 2 C55' C 0.7458(18) 0.1962(14) 0.6791(16) 0.155(3) Uani 0.414(7) 1 d D U P B 2 H55C H 0.749225 0.236249 0.626990 0.186 Uiso 0.414(7) 1 calc R U P B 2 H55D H 0.660578 0.217506 0.717284 0.186 Uiso 0.414(7) 1 calc R U P B 2 C56' C 0.7771(18) 0.0987(14) 0.6526(16) 0.154(3) Uani 0.414(7) 1 d D U P B 2 H56D H 0.722001 0.097070 0.624687 0.232 Uiso 0.414(7) 1 calc R U P B 2 H56E H 0.859853 0.076207 0.612096 0.232 Uiso 0.414(7) 1 calc R U P B 2 H56F H 0.770576 0.057331 0.703032 0.232 Uiso 0.414(7) 1 calc R U P B 2 O4 O 0.000000 0.000000 1.000000 0.146(2) Uani 1 2 d DS U P . . C57 C 0.0327(15) -0.0669(10) 1.0601(9) 0.148(2) Uani 0.523(10) 1 d D U P C 1 H57A H 0.116967 -0.109799 1.033765 0.177 Uiso 0.523(10) 1 calc R U P C 1 H57B H -0.019196 -0.106198 1.077034 0.177 Uiso 0.523(10) 1 calc R U P C 1 C58 C 0.0216(19) -0.0215(12) 1.1371(11) 0.149(2) Uani 0.523(10) 1 d D U P C 1 H58A H 0.045412 -0.070851 1.177803 0.224 Uiso 0.523(10) 1 calc R U P C 1 H58B H 0.074060 0.016564 1.120749 0.224 Uiso 0.523(10) 1 calc R U P C 1 H58C H -0.062053 0.020163 1.164003 0.224 Uiso 0.523(10) 1 calc R U P C 1 C57' C 0.0080(17) 0.0209(12) 1.0730(12) 0.148(2) Uani 0.477(10) 1 d D U P C 2 H57C H -0.073153 0.060358 1.109967 0.177 Uiso 0.477(10) 1 calc R U P C 2 H57D H 0.060040 0.059899 1.058584 0.177 Uiso 0.477(10) 1 calc R U P C 2 C58' C 0.057(2) -0.0644(13) 1.1233(13) 0.150(2) Uani 0.477(10) 1 d D U P C 2 H58D H 0.059946 -0.042900 1.175187 0.225 Uiso 0.477(10) 1 calc R U P C 2 H58E H 0.005110 -0.102746 1.139457 0.225 Uiso 0.477(10) 1 calc R U P C 2 H58F H 0.138561 -0.103206 1.087974 0.225 Uiso 0.477(10) 1 calc R U P C 2 O5 O -0.3020(8) 0.7212(6) 0.9171(6) 0.131(3) Uani 0.5 1 d D . P . . H5B H -0.236162 0.673653 0.896590 0.196 Uiso 0.5 1 d DR U P . . H5C H -0.287972 0.744994 0.954580 0.196 Uiso 0.5 1 d DR U P . . 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 O1 0.0357(12) 0.0591(15) 0.0472(14) 0.0106(11) -0.0132(10) -0.0177(11) O2 0.0412(13) 0.0716(17) 0.0711(17) -0.0161(14) -0.0013(12) -0.0349(13) N1 0.0375(13) 0.0516(16) 0.0362(14) 0.0077(12) -0.0142(11) -0.0237(12) N6 0.0306(12) 0.0456(15) 0.0424(15) -0.0050(12) -0.0118(11) -0.0145(11) C9 0.0372(16) 0.0471(18) 0.0420(18) 0.0048(14) -0.0176(14) -0.0210(14) N2 0.0378(13) 0.0407(14) 0.0340(14) 0.0003(11) -0.0122(11) -0.0194(11) C10 0.0376(16) 0.0496(18) 0.0341(16) 0.0031(14) -0.0132(13) -0.0246(14) C11 0.0421(17) 0.059(2) 0.0393(18) 0.0030(16) -0.0119(14) -0.0247(16) C12 0.0511(19) 0.062(2) 0.0388(18) 0.0099(16) -0.0089(15) -0.0317(18) C13 0.056(2) 0.056(2) 0.0380(18) 0.0064(16) -0.0148(15) -0.0297(17) C14 0.0478(17) 0.0437(18) 0.0320(16) 0.0045(14) -0.0157(13) -0.0237(15) C15 0.0506(18) 0.0377(17) 0.0380(17) 0.0022(14) -0.0173(14) -0.0210(14) C26 0.0349(15) 0.0351(17) 0.0391(17) -0.0049(15) -0.0150(13) -0.0070(13) N5 0.0295(12) 0.0382(14) 0.0366(14) 0.0005(11) -0.0099(10) -0.0121(11) C35 0.0321(15) 0.0409(17) 0.0362(17) -0.0038(14) -0.0107(13) -0.0086(13) C36 0.0410(18) 0.052(2) 0.0413(19) -0.0088(16) -0.0036(14) -0.0123(16) C37 0.0407(18) 0.064(2) 0.048(2) -0.0126(18) 0.0069(15) -0.0217(17) C38 0.0364(17) 0.058(2) 0.057(2) -0.0092(18) -0.0029(15) -0.0227(16) C39 0.0275(14) 0.0448(18) 0.0435(18) -0.0023(14) -0.0084(13) -0.0110(13) C40 0.0314(15) 0.0446(18) 0.0474(18) -0.0037(15) -0.0072(13) -0.0178(14) Cu1 0.0286(6) 0.0486(10) 0.0473(6) 0.0039(7) -0.0124(5) -0.0184(7) N3 0.068(5) 0.032(4) 0.040(3) 0.001(3) -0.025(4) -0.017(3) N4 0.062(5) 0.028(4) 0.036(4) -0.010(3) -0.019(4) -0.015(4) C1 0.036(3) 0.033(4) 0.036(4) 0.002(3) -0.014(3) -0.018(3) C2 0.033(3) 0.037(4) 0.033(3) -0.001(3) -0.010(3) -0.016(3) C3 0.039(4) 0.046(6) 0.037(4) -0.004(3) -0.011(3) -0.012(4) C4 0.036(4) 0.043(6) 0.037(4) 0.005(4) -0.008(3) -0.006(4) C5 0.032(4) 0.034(4) 0.048(5) -0.003(3) -0.007(3) -0.014(3) C6 0.035(4) 0.043(5) 0.037(4) -0.002(3) -0.014(3) -0.014(3) C7 0.035(5) 0.029(5) 0.056(4) -0.005(4) -0.004(4) -0.013(4) C8 0.049(4) 0.042(6) 0.045(4) -0.006(4) -0.020(3) -0.016(4) C16 0.072(4) 0.039(3) 0.040(3) 0.007(3) -0.025(3) -0.015(3) C17 0.078(4) 0.045(3) 0.050(4) 0.000(3) -0.034(3) -0.009(3) C18 0.088(5) 0.058(4) 0.072(5) -0.008(4) -0.039(4) 0.003(4) C19 0.084(6) 0.073(4) 0.070(4) -0.004(4) -0.034(4) 0.005(4) C20 0.076(5) 0.076(5) 0.077(5) 0.026(4) -0.043(4) -0.021(4) C21 0.084(5) 0.052(4) 0.067(5) 0.020(3) -0.035(4) -0.028(3) C22 0.102(6) 0.075(4) 0.083(6) 0.022(5) -0.048(5) -0.047(4) C23 0.094(5) 0.060(5) 0.060(6) -0.006(4) -0.036(4) -0.026(4) C24 0.053(4) 0.022(5) 0.045(3) 0.000(4) -0.020(3) -0.011(4) C25 0.040(4) 0.021(5) 0.040(3) -0.001(4) -0.007(3) -0.015(4) C27 0.050(4) 0.040(4) 0.045(4) -0.005(3) -0.018(4) -0.015(3) C28 0.061(5) 0.053(4) 0.060(4) 0.003(4) -0.025(4) -0.016(4) C29 0.057(5) 0.064(5) 0.083(6) -0.006(4) -0.034(4) -0.024(4) C30 0.071(6) 0.046(4) 0.080(6) -0.009(4) -0.028(5) -0.022(4) C31 0.065(5) 0.040(4) 0.079(6) -0.007(4) -0.024(5) -0.015(4) C32 0.051(4) 0.035(4) 0.060(4) -0.002(3) -0.021(4) -0.012(3) C33 0.047(5) 0.043(4) 0.065(6) -0.028(4) -0.014(4) -0.001(4) C34 0.058(7) 0.066(6) 0.073(7) -0.006(5) -0.027(5) -0.011(5) C41 0.027(3) 0.044(3) 0.047(4) -0.007(3) -0.005(3) -0.018(3) C42 0.033(3) 0.046(4) 0.044(3) -0.004(3) -0.012(3) -0.021(3) C43 0.057(3) 0.041(5) 0.049(4) -0.002(3) -0.017(3) -0.020(4) C44 0.059(3) 0.042(5) 0.055(4) -0.005(4) -0.018(3) -0.029(4) C45 0.046(3) 0.044(4) 0.050(5) -0.003(4) -0.004(4) -0.024(3) C46 0.032(3) 0.053(4) 0.046(4) -0.003(3) -0.003(4) -0.024(3) C47 0.033(3) 0.052(6) 0.055(5) -0.020(4) 0.003(3) -0.024(4) C48 0.065(5) 0.047(5) 0.051(6) -0.010(4) -0.025(4) -0.010(4) Cu1' 0.0309(10) 0.088(3) 0.0462(8) -0.0027(15) -0.0118(7) -0.0271(15) N3' 0.058(5) 0.040(5) 0.045(4) -0.004(4) -0.032(4) -0.018(4) N4' 0.048(5) 0.034(6) 0.034(6) 0.000(5) -0.002(5) -0.016(5) C1' 0.034(4) 0.042(5) 0.034(4) 0.001(4) -0.016(3) -0.023(4) C2' 0.037(4) 0.042(5) 0.040(4) 0.000(4) -0.013(4) -0.019(5) C3' 0.034(4) 0.039(7) 0.027(4) -0.004(4) -0.006(4) -0.011(5) C4' 0.038(6) 0.036(6) 0.040(6) 0.002(5) -0.006(5) -0.013(5) C5' 0.041(6) 0.041(6) 0.046(6) -0.003(4) -0.012(5) -0.012(5) C6' 0.033(4) 0.035(4) 0.040(5) -0.006(4) -0.009(4) -0.018(4) C7' 0.024(5) 0.042(7) 0.051(5) -0.016(5) -0.022(5) 0.017(4) C8' 0.053(5) 0.054(7) 0.038(5) -0.005(5) -0.006(4) -0.027(6) C16' 0.066(5) 0.047(4) 0.048(5) 0.004(4) -0.024(4) -0.008(4) C17' 0.076(5) 0.048(4) 0.060(6) 0.004(4) -0.024(5) -0.011(4) C18' 0.079(6) 0.051(5) 0.073(6) -0.006(5) -0.019(6) -0.004(5) C19' 0.081(6) 0.068(5) 0.081(6) 0.003(5) -0.031(5) 0.001(5) C20' 0.076(6) 0.075(6) 0.078(6) 0.014(5) -0.039(5) -0.010(5) C21' 0.077(5) 0.062(5) 0.068(6) 0.006(5) -0.038(5) -0.020(4) C22' 0.085(7) 0.097(6) 0.095(8) -0.017(7) -0.042(6) -0.031(5) C23' 0.099(6) 0.050(5) 0.090(9) 0.004(7) -0.028(7) -0.027(5) C24' 0.029(4) 0.015(5) 0.039(4) 0.003(4) -0.011(3) -0.014(4) C25' 0.040(4) 0.012(5) 0.042(4) -0.001(5) -0.012(3) -0.011(5) C27' 0.047(5) 0.037(4) 0.047(5) 0.000(4) -0.022(4) -0.019(4) C28' 0.049(5) 0.051(5) 0.057(5) -0.001(4) -0.033(4) -0.017(4) C29' 0.063(6) 0.055(6) 0.079(7) -0.007(5) -0.026(5) -0.029(5) C30' 0.063(6) 0.047(6) 0.089(8) -0.012(5) -0.019(6) -0.027(5) C31' 0.053(6) 0.029(5) 0.088(7) -0.006(5) -0.011(5) -0.009(4) C32' 0.053(5) 0.039(5) 0.066(5) -0.009(4) -0.015(5) -0.015(4) C33' 0.047(6) 0.026(6) 0.068(8) 0.012(6) 0.001(6) -0.002(5) C34' 0.055(8) 0.059(7) 0.070(8) 0.012(7) -0.030(6) -0.017(6) C41' 0.030(4) 0.047(5) 0.045(4) -0.005(4) -0.009(4) -0.018(4) C42' 0.041(4) 0.051(5) 0.049(4) -0.009(4) -0.016(4) -0.019(5) C43' 0.054(4) 0.048(7) 0.049(5) 0.001(5) -0.019(4) -0.028(5) C44' 0.065(5) 0.041(6) 0.052(6) -0.007(5) -0.010(5) -0.024(5) C45' 0.052(4) 0.048(5) 0.058(6) 0.004(4) -0.015(5) -0.023(4) C46' 0.036(4) 0.042(4) 0.043(5) -0.001(4) -0.009(4) -0.021(4) C47' 0.055(5) 0.017(5) 0.053(7) -0.017(4) -0.014(5) -0.007(4) C48' 0.036(5) 0.058(7) 0.036(5) -0.018(5) -0.009(4) -0.001(6) N7 0.033(2) 0.045(3) 0.051(4) -0.003(3) -0.010(3) -0.021(2) C49 0.039(3) 0.047(5) 0.051(6) -0.006(4) -0.013(4) -0.012(3) C50 0.043(5) 0.054(6) 0.056(4) -0.002(4) -0.005(3) -0.025(4) C51 0.032(4) 0.049(4) 0.054(5) -0.004(4) -0.005(4) -0.022(4) C52 0.042(4) 0.060(5) 0.063(5) -0.004(4) -0.024(4) -0.013(3) N7' 0.034(3) 0.047(4) 0.052(4) -0.002(3) -0.011(3) -0.018(3) C49' 0.038(4) 0.046(5) 0.053(6) -0.008(5) -0.012(5) -0.013(4) C50' 0.036(5) 0.046(6) 0.052(5) 0.007(4) -0.009(4) -0.013(4) C51' 0.037(5) 0.043(4) 0.056(6) -0.006(4) -0.010(5) -0.019(4) C52' 0.033(4) 0.048(5) 0.043(6) -0.003(4) -0.008(4) -0.019(4) O3 0.078(3) 0.139(5) 0.176(5) 0.039(4) -0.014(3) -0.004(3) C53 0.080(3) 0.142(5) 0.176(5) 0.036(4) -0.014(3) -0.004(3) C54 0.081(3) 0.142(5) 0.176(5) 0.036(4) -0.013(3) -0.005(3) C55 0.079(3) 0.140(5) 0.177(5) 0.038(4) -0.016(3) -0.005(3) C56 0.081(4) 0.141(5) 0.181(5) 0.036(4) -0.014(4) -0.006(3) O3' 0.079(3) 0.140(5) 0.176(5) 0.037(4) -0.015(3) -0.004(3) C53' 0.082(3) 0.142(5) 0.176(5) 0.036(4) -0.012(3) -0.005(3) C54' 0.083(4) 0.143(5) 0.177(6) 0.034(4) -0.011(4) -0.007(3) C55' 0.080(3) 0.140(5) 0.177(5) 0.038(4) -0.015(3) -0.005(3) C56' 0.079(3) 0.141(5) 0.177(5) 0.037(4) -0.015(3) -0.005(3) O4 0.149(5) 0.139(5) 0.154(6) -0.020(4) -0.056(4) -0.045(4) C57 0.150(5) 0.140(6) 0.153(6) -0.021(4) -0.055(5) -0.040(5) C58 0.151(5) 0.140(6) 0.153(6) -0.021(5) -0.054(5) -0.039(5) C57' 0.150(5) 0.140(6) 0.152(6) -0.021(4) -0.055(5) -0.040(5) C58' 0.152(5) 0.141(6) 0.153(6) -0.021(5) -0.054(5) -0.038(5) O5 0.115(6) 0.142(7) 0.111(6) -0.037(6) -0.046(5) 0.001(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 N1 C1 118.7(7) . . ? C9 N1 C1' 116.6(9) . . ? C9 N1 Cu1' 119.9(3) . . ? C1' N1 Cu1' 119.0(9) . . ? C9 N1 Cu1 114.7(2) . . ? C1 N1 Cu1 126.6(6) . . ? C40 N6 C41' 114.0(11) . . ? C40 N6 C41 118.5(8) . . ? C40 N6 Cu1' 124.1(2) . . ? C41' N6 Cu1' 117.8(11) . . ? C40 N6 Cu1 117.0(2) . . ? C41 N6 Cu1 124.5(7) . . ? O1 C9 N1 127.3(3) . . ? O1 C9 C10 116.6(2) . . ? N1 C9 C10 116.1(3) . . ? C10 N2 C14 120.0 . . ? C10 N2 Cu1 110.03(12) . . ? C14 N2 Cu1 128.66(11) . . ? C10 N2 Cu1' 98.87(16) . . ? C14 N2 Cu1' 137.46(14) . . ? N2 C10 C11 120.0 . . ? N2 C10 C9 117.30(16) . . ? C11 C10 C9 122.33(16) . . ? C12 C11 C10 120.0 . . ? C12 C11 H11A 120.0 . . ? C10 C11 H11A 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 H12A 120.0 . . ? C13 C12 H12A 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13A 120.0 . . ? C12 C13 H13A 120.0 . . ? C13 C14 N2 120.0 . . ? C13 C14 C15 121.96(16) . . ? N2 C14 C15 117.28(17) . . ? N3 C15 C14 114.5(8) . . ? N3' C15 C14 118.1(11) . . ? N3' C15 C24' 125.6(13) . . ? C14 C15 C24' 114.1(7) . . ? N3 C15 C24 121.1(9) . . ? C14 C15 C24 122.7(6) . . ? N4' C26 C35 116.6(13) . . ? N4 C26 C35 115.6(8) . . ? N4 C26 C25 129.2(10) . . ? C35 C26 C25 115.2(6) . . ? N4' C26 C25' 118.9(15) . . ? C35 C26 C25' 124.3(9) . . ? C35 N5 C39 120.0 . . ? C35 N5 Cu1 131.86(10) . . ? C39 N5 Cu1 106.40(11) . . ? C36 C35 N5 120.0 . . ? C36 C35 C26 122.75(17) . . ? N5 C35 C26 116.70(17) . . ? C37 C36 C35 120.0 . . ? C37 C36 H36A 120.0 . . ? C35 C36 H36A 120.0 . . ? C38 C37 C36 120.0 . . ? C38 C37 H37A 120.0 . . ? C36 C37 H37A 120.0 . . ? C37 C38 C39 120.0 . . ? C37 C38 H38A 120.0 . . ? C39 C38 H38A 120.0 . . ? C38 C39 N5 120.0 . . ? C38 C39 C40 121.88(15) . . ? N5 C39 C40 117.62(16) . . ? O2 C40 N6 127.6(3) . . ? O2 C40 C39 116.6(3) . . ? N6 C40 C39 115.8(2) . . ? N6 Cu1 N1 116.68(17) . . ? N6 Cu1 N2 134.05(16) . . ? N1 Cu1 N2 78.83(11) . . ? N6 Cu1 N5 79.16(11) . . ? N1 Cu1 N5 125.96(14) . . ? N2 Cu1 N5 128.68(15) . . ? C15 N3 C16 119.3(13) . . ? C26 N4 C27 117.2(14) . . ? C2 C1 C6 120.0 . . ? C2 C1 N1 121.8(6) . . ? C6 C1 N1 118.0(6) . . ? C3 C2 C1 120.0 . . ? C3 C2 C8 119.2(8) . . ? C1 C2 C8 120.8(8) . . ? C4 C3 C2 120.0 . . ? C4 C3 H3B 120.0 . . ? C2 C3 H3B 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 H4B 120.0 . . ? C5 C4 H4B 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 C7 122.3(6) . . ? C1 C6 C7 117.7(6) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 C8 H8A 109.5 . . ? C2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C17 C16 C21 120.0 . . ? C17 C16 N3 115.6(8) . . ? C21 C16 N3 124.2(8) . . ? C16 C17 C18 120.0 . . ? C16 C17 C23 122.0(8) . . ? C18 C17 C23 118.0(8) . . ? C19 C18 C17 120.0 . . ? C19 C18 H18A 120.0 . . ? C17 C18 H18A 120.0 . . ? C18 C19 C20 120.0 . . ? C18 C19 H19A 120.0 . . ? C20 C19 H19A 120.0 . . ? C21 C20 C19 120.0 . . ? C21 C20 H20A 120.0 . . ? C19 C20 H20A 120.0 . . ? C20 C21 C16 120.0 . . ? C20 C21 C22 122.4(7) . . ? C16 C21 C22 117.5(7) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C17 C23 H23A 109.5 . . ? C17 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C17 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C15 118.2(12) . . ? C25 C24 H24A 107.7 . . ? C15 C24 H24A 107.7 . . ? C25 C24 H24B 107.7 . . ? C15 C24 H24B 107.7 . . ? H24A C24 H24B 107.1 . . ? C24 C25 C26 117.3(12) . . ? C24 C25 H25A 108.0 . . ? C26 C25 H25A 108.0 . . ? C24 C25 H25B 108.0 . . ? C26 C25 H25B 108.0 . . ? H25A C25 H25B 107.2 . . ? C28 C27 C32 120.0 . . ? C28 C27 N4 118.3(11) . . ? C32 C27 N4 120.5(10) . . ? C27 C28 C29 120.0 . . ? C27 C28 C34 121.4(10) . . ? C29 C28 C34 118.5(10) . . ? C28 C29 C30 120.0 . . ? C28 C29 H29A 120.0 . . ? C30 C29 H29A 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? C32 C31 C30 120.0 . . ? C32 C31 H31A 120.0 . . ? C30 C31 H31A 120.0 . . ? C31 C32 C27 120.0 . . ? C31 C32 C33 120.8(8) . . ? C27 C32 C33 119.1(8) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C28 C34 H34A 109.5 . . ? C28 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C28 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C42 C41 C46 120.0 . . ? C42 C41 N6 119.6(7) . . ? C46 C41 N6 120.4(7) . . ? C48 C42 C41 118.7(8) . . ? C48 C42 C43 121.3(8) . . ? C41 C42 C43 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43A 120.0 . . ? C44 C43 H43A 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44A 120.0 . . ? C43 C44 H44A 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45A 120.0 . . ? C44 C45 H45A 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 C47 116.4(7) . . ? C41 C46 C47 123.6(7) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C42 C48 H48A 109.5 . . ? C42 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C42 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N1 Cu1' N6 145.1(4) . . ? N1 Cu1' N2 78.67(15) . . ? N6 Cu1' N2 129.3(2) . . ? C15 N3' C16' 118(2) . . ? C26 N4' C27' 124(2) . . ? C2' C1' C6' 120.0 . . ? C2' C1' N1 113.4(9) . . ? C6' C1' N1 126.5(9) . . ? C1' C2' C3' 120.0 . . ? C1' C2' C8' 120.2(12) . . ? C3' C2' C8' 119.8(12) . . ? C2' C3' C4' 120.0 . . ? C2' C3' H3'B 120.0 . . ? C4' C3' H3'B 120.0 . . ? C5' C4' C3' 120.0 . . ? C5' C4' H4'B 120.0 . . ? C3' C4' H4'B 120.0 . . ? C4' C5' C6' 120.0 . . ? C4' C5' H5'A 120.0 . . ? C6' C5' H5'A 120.0 . . ? C5' C6' C1' 120.0 . . ? C5' C6' C7' 115.0(11) . . ? C1' C6' C7' 124.7(11) . . ? C6' C7' H7'A 109.5 . . ? C6' C7' H7'B 109.5 . . ? H7'A C7' H7'B 109.5 . . ? C6' C7' H7'C 109.5 . . ? H7'A C7' H7'C 109.5 . . ? H7'B C7' H7'C 109.5 . . ? C2' C8' H8'A 109.5 . . ? C2' C8' H8'B 109.5 . . ? H8'A C8' H8'B 109.5 . . ? C2' C8' H8'C 109.5 . . ? H8'A C8' H8'C 109.5 . . ? H8'B C8' H8'C 109.5 . . ? C17' C16' C21' 120.0 . . ? C17' C16' N3' 122.5(12) . . ? C21' C16' N3' 117.3(12) . . ? C18' C17' C16' 120.0 . . ? C18' C17' C23' 121.9(12) . . ? C16' C17' C23' 118.1(12) . . ? C17' C18' C19' 120.0 . . ? C17' C18' H18B 120.0 . . ? C19' C18' H18B 120.0 . . ? C20' C19' C18' 120.0 . . ? C20' C19' H19B 120.0 . . ? C18' C19' H19B 120.0 . . ? C21' C20' C19' 120.0 . . ? C21' C20' H20B 120.0 . . ? C19' C20' H20B 120.0 . . ? C22' C21' C20' 118.3(11) . . ? C22' C21' C16' 121.7(11) . . ? C20' C21' C16' 120.0 . . ? C21' C22' H22D 109.5 . . ? C21' C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? C21' C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C17' C23' H23D 109.5 . . ? C17' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C17' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C15 C24' C25' 114.9(15) . . ? C15 C24' H24C 108.5 . . ? C25' C24' H24C 108.5 . . ? C15 C24' H24D 108.5 . . ? C25' C24' H24D 108.5 . . ? H24C C24' H24D 107.5 . . ? C24' C25' C26 117.1(17) . . ? C24' C25' H25C 108.0 . . ? C26 C25' H25C 108.0 . . ? C24' C25' H25D 108.0 . . ? C26 C25' H25D 108.0 . . ? H25C C25' H25D 107.3 . . ? C28' C27' C32' 120.0 . . ? C28' C27' N4' 124.0(13) . . ? C32' C27' N4' 115.9(14) . . ? C29' C28' C27' 120.0 . . ? C29' C28' C34' 119.3(12) . . ? C27' C28' C34' 120.0(13) . . ? C28' C29' C30' 120.0 . . ? C28' C29' H29B 120.0 . . ? C30' C29' H29B 120.0 . . ? C31' C30' C29' 120.0 . . ? C31' C30' H30B 120.0 . . ? C29' C30' H30B 120.0 . . ? C32' C31' C30' 120.0 . . ? C32' C31' H31B 120.0 . . ? C30' C31' H31B 120.0 . . ? C31' C32' C27' 120.0 . . ? C31' C32' C33' 118.9(11) . . ? C27' C32' C33' 120.5(11) . . ? C32' C33' H33D 109.5 . . ? C32' C33' H33E 109.5 . . ? H33D C33' H33E 109.5 . . ? C32' C33' H33F 109.5 . . ? H33D C33' H33F 109.5 . . ? H33E C33' H33F 109.5 . . ? C28' C34' H34D 109.5 . . ? C28' C34' H34E 109.5 . . ? H34D C34' H34E 109.5 . . ? C28' C34' H34F 109.5 . . ? H34D C34' H34F 109.5 . . ? H34E C34' H34F 109.5 . . ? C42' C41' C46' 120.0 . . ? C42' C41' N6 119.7(10) . . ? C46' C41' N6 120.1(10) . . ? C43' C42' C41' 120.0 . . ? C43' C42' C48' 119.5(11) . . ? C41' C42' C48' 120.4(11) . . ? C42' C43' C44' 120.0 . . ? C42' C43' H43B 120.0 . . ? C44' C43' H43B 120.0 . . ? C45' C44' C43' 120.0 . . ? C45' C44' H44B 120.0 . . ? C43' C44' H44B 120.0 . . ? C46' C45' C44' 120.0 . . ? C46' C45' H45B 120.0 . . ? C44' C45' H45B 120.0 . . ? C45' C46' C41' 120.0 . . ? C45' C46' C47' 123.2(11) . . ? C41' C46' C47' 116.8(11) . . ? C46' C47' H47D 109.5 . . ? C46' C47' H47E 109.5 . . ? H47D C47' H47E 109.5 . . ? C46' C47' H47F 109.5 . . ? H47D C47' H47F 109.5 . . ? H47E C47' H47F 109.5 . . ? C42' C48' H48D 109.5 . . ? C42' C48' H48E 109.5 . . ? H48D C48' H48E 109.5 . . ? C42' C48' H48F 109.5 . . ? H48D C48' H48F 109.5 . . ? H48E C48' H48F 109.5 . . ? C49 N7 C50 116(3) . . ? C49 N7 C52 102.9(17) . . ? C50 N7 C52 113(2) . . ? C49 N7 C51 111(2) . . ? C50 N7 C51 103(2) . . ? C52 N7 C51 112(3) . . ? N7 C49 H49A 109.5 . . ? N7 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? N7 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N7 C50 H50A 109.5 . . ? N7 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? N7 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N7 C51 H51A 109.5 . . ? N7 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N7 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? N7 C52 H52A 109.5 . . ? N7 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? N7 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51' N7' C52' 109(4) . . ? C51' N7' C50' 120(3) . . ? C52' N7' C50' 108(3) . . ? C51' N7' C49' 105(3) . . ? C52' N7' C49' 118(3) . . ? C50' N7' C49' 97(3) . . ? N7' C49' H49D 109.5 . . ? N7' C49' H49E 109.5 . . ? H49D C49' H49E 109.5 . . ? N7' C49' H49F 109.5 . . ? H49D C49' H49F 109.5 . . ? H49E C49' H49F 109.5 . . ? N7' C50' H50D 109.5 . . ? N7' C50' H50E 109.5 . . ? H50D C50' H50E 109.5 . . ? N7' C50' H50F 109.5 . . ? H50D C50' H50F 109.5 . . ? H50E C50' H50F 109.5 . . ? N7' C51' H51D 109.5 . . ? N7' C51' H51E 109.5 . . ? H51D C51' H51E 109.5 . . ? N7' C51' H51F 109.5 . . ? H51D C51' H51F 109.5 . . ? H51E C51' H51F 109.5 . . ? N7' C52' H52D 109.5 . . ? N7' C52' H52E 109.5 . . ? H52D C52' H52E 109.5 . . ? N7' C52' H52F 109.5 . . ? H52D C52' H52F 109.5 . . ? H52E C52' H52F 109.5 . . ? C55 O3 C53 107.9(10) . . ? O3 C53 C54 109.9(11) . . ? O3 C53 H53A 109.7 . . ? C54 C53 H53A 109.7 . . ? O3 C53 H53B 109.7 . . ? C54 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O3 C55 C56 108.7(11) . . ? O3 C55 H55A 110.0 . . ? C56 C55 H55A 110.0 . . ? O3 C55 H55B 110.0 . . ? C56 C55 H55B 110.0 . . ? H55A C55 H55B 108.3 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55' O3' C53' 113.6(14) . . ? O3' C53' C54' 102.4(14) . . ? O3' C53' H53C 111.3 . . ? C54' C53' H53C 111.3 . . ? O3' C53' H53D 111.3 . . ? C54' C53' H53D 111.3 . . ? H53C C53' H53D 109.2 . . ? C53' C54' H54D 109.5 . . ? C53' C54' H54E 109.5 . . ? H54D C54' H54E 109.5 . . ? C53' C54' H54F 109.5 . . ? H54D C54' H54F 109.5 . . ? H54E C54' H54F 109.5 . . ? O3' C55' C56' 121.3(17) . . ? O3' C55' H55C 107.0 . . ? C56' C55' H55C 107.0 . . ? O3' C55' H55D 107.0 . . ? C56' C55' H55D 107.0 . . ? H55C C55' H55D 106.7 . . ? C55' C56' H56D 109.5 . . ? C55' C56' H56E 109.5 . . ? H56D C56' H56E 109.5 . . ? C55' C56' H56F 109.5 . . ? H56D C56' H56F 109.5 . . ? H56E C56' H56F 109.5 . . ? C57' O4 C57' 180.0 . 2_557 ? C57 O4 C57 180.0 . 2_557 ? O4 C57 C58 112.0(12) . . ? O4 C57 H57A 109.2 . . ? C58 C57 H57A 109.2 . . ? O4 C57 H57B 109.2 . . ? C58 C57 H57B 109.2 . . ? H57A C57 H57B 107.9 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O4 C57' C58' 114.8(14) . . ? O4 C57' H57C 108.6 . . ? C58' C57' H57C 108.6 . . ? O4 C57' H57D 108.6 . . ? C58' C57' H57D 108.6 . . ? H57C C57' H57D 107.5 . . ? C57' C58' H58D 109.5 . . ? C57' C58' H58E 109.5 . . ? H58D C58' H58E 109.5 . . ? C57' C58' H58F 109.5 . . ? H58D C58' H58F 109.5 . . ? H58E C58' H58F 109.5 . . ? H5B O5 H5C 102.8 . . ? 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 O1 C9 1.261(4) . ? O2 C40 1.251(3) . ? N1 C9 1.316(4) . ? N1 C1 1.418(11) . ? N1 C1' 1.481(16) . ? N1 Cu1' 1.842(5) . ? N1 Cu1 2.123(4) . ? N6 C40 1.321(4) . ? N6 C41' 1.451(14) . ? N6 C41 1.438(9) . ? N6 Cu1' 1.867(4) . ? N6 Cu1 2.034(3) . ? C9 C10 1.474(3) . ? N2 C10 1.3900 . ? N2 C14 1.3900 . ? N2 Cu1 2.130(2) . ? N2 Cu1' 2.369(5) . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C11 H11A 0.9500 . ? C12 C13 1.3900 . ? C12 H12A 0.9500 . ? C13 C14 1.3900 . ? C13 H13A 0.9500 . ? C14 C15 1.469(4) . ? C15 N3 1.257(18) . ? C15 N3' 1.34(3) . ? C15 C24' 1.47(2) . ? C15 C24 1.513(16) . ? C26 N4' 1.12(2) . ? C26 N4 1.368(15) . ? C26 C35 1.459(3) . ? C26 C25 1.472(15) . ? C26 C25' 1.52(2) . ? N5 C35 1.3900 . ? N5 C39 1.3900 . ? N5 Cu1 2.213(3) . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C36 H36A 0.9500 . ? C37 C38 1.3900 . ? C37 H37A 0.9500 . ? C38 C39 1.3900 . ? C38 H38A 0.9500 . ? C39 C40 1.474(3) . ? N3 C16 1.410(16) . ? N4 C27 1.38(2) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 C8 1.500(13) . ? C3 C4 1.3900 . ? C3 H3B 0.9500 . ? C4 C5 1.3900 . ? C4 H4B 0.9500 . ? C5 C6 1.3900 . ? C5 H5A 0.9500 . ? C6 C7 1.569(15) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C17 C18 1.3900 . ? C17 C23 1.504(14) . ? C18 C19 1.3900 . ? C18 H18A 0.9500 . ? C19 C20 1.3900 . ? C19 H19A 0.9500 . ? C20 C21 1.3900 . ? C20 H20A 0.9500 . ? C21 C22 1.606(14) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.45(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C27 C28 1.3900 . ? C27 C32 1.3900 . ? C28 C29 1.3900 . ? C28 C34 1.539(19) . ? C29 C30 1.3900 . ? C29 H29A 0.9500 . ? C30 C31 1.3900 . ? C30 H30A 0.9500 . ? C31 C32 1.3900 . ? C31 H31A 0.9500 . ? C32 C33 1.506(11) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C48 1.516(11) . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C43 H43A 0.9500 . ? C44 C45 1.3900 . ? C44 H44A 0.9500 . ? C45 C46 1.3900 . ? C45 H45A 0.9500 . ? C46 C47 1.566(15) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? N3' C16' 1.45(2) . ? N4' C27' 1.52(3) . ? C1' C2' 1.3900 . ? C1' C6' 1.3900 . ? C2' C3' 1.3900 . ? C2' C8' 1.52(2) . ? C3' C4' 1.3900 . ? C3' H3'B 0.9500 . ? C4' C5' 1.3900 . ? C4' H4'B 0.9500 . ? C5' C6' 1.3900 . ? C5' H5'A 0.9500 . ? C6' C7' 1.44(2) . ? C7' H7'A 0.9800 . ? C7' H7'B 0.9800 . ? C7' H7'C 0.9800 . ? C8' H8'A 0.9800 . ? C8' H8'B 0.9800 . ? C8' H8'C 0.9800 . ? C16' C17' 1.3900 . ? C16' C21' 1.3900 . ? C17' C18' 1.3900 . ? C17' C23' 1.53(2) . ? C18' C19' 1.3900 . ? C18' H18B 0.9500 . ? C19' C20' 1.3900 . ? C19' H19B 0.9500 . ? C20' C21' 1.3900 . ? C20' H20B 0.9500 . ? C21' C22' 1.38(2) . ? C22' H22D 0.9800 . ? C22' H22E 0.9800 . ? C22' H22F 0.9800 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24' C25' 1.49(4) . ? C24' H24C 0.9900 . ? C24' H24D 0.9900 . ? C25' H25C 0.9900 . ? C25' H25D 0.9900 . ? C27' C28' 1.3900 . ? C27' C32' 1.3900 . ? C28' C29' 1.3900 . ? C28' C34' 1.49(3) . ? C29' C30' 1.3900 . ? C29' H29B 0.9500 . ? C30' C31' 1.3900 . ? C30' H30B 0.9500 . ? C31' C32' 1.3900 . ? C31' H31B 0.9500 . ? C32' C33' 1.575(16) . ? C33' H33D 0.9800 . ? C33' H33E 0.9800 . ? C33' H33F 0.9800 . ? C34' H34D 0.9800 . ? C34' H34E 0.9800 . ? C34' H34F 0.9800 . ? C41' C42' 1.3900 . ? C41' C46' 1.3900 . ? C42' C43' 1.3900 . ? C42' C48' 1.533(15) . ? C43' C44' 1.3900 . ? C43' H43B 0.9500 . ? C44' C45' 1.3900 . ? C44' H44B 0.9500 . ? C45' C46' 1.3900 . ? C45' H45B 0.9500 . ? C46' C47' 1.49(2) . ? C47' H47D 0.9800 . ? C47' H47E 0.9800 . ? C47' H47F 0.9800 . ? C48' H48D 0.9800 . ? C48' H48E 0.9800 . ? C48' H48F 0.9800 . ? N7 C49 1.43(4) . ? N7 C50 1.49(3) . ? N7 C52 1.49(3) . ? N7 C51 1.52(4) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? N7' C51' 1.50(6) . ? N7' C52' 1.50(5) . ? N7' C50' 1.54(5) . ? N7' C49' 1.57(6) . ? C49' H49D 0.9800 . ? C49' H49E 0.9800 . ? C49' H49F 0.9800 . ? C50' H50D 0.9800 . ? C50' H50E 0.9800 . ? C50' H50F 0.9800 . ? C51' H51D 0.9800 . ? C51' H51E 0.9800 . ? C51' H51F 0.9800 . ? C52' H52D 0.9800 . ? C52' H52E 0.9800 . ? C52' H52F 0.9800 . ? O3 C55 1.364(13) . ? O3 C53 1.404(12) . ? C53 C54 1.538(15) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.482(13) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? O3' C55' 1.379(16) . ? O3' C53' 1.414(16) . ? C53' C54' 1.543(17) . ? C53' H53C 0.9900 . ? C53' H53D 0.9900 . ? C54' H54D 0.9800 . ? C54' H54E 0.9800 . ? C54' H54F 0.9800 . ? C55' C56' 1.456(16) . ? C55' H55C 0.9900 . ? C55' H55D 0.9900 . ? C56' H56D 0.9800 . ? C56' H56E 0.9800 . ? C56' H56F 0.9800 . ? O4 C57' 1.344(19) . ? O4 C57' 1.344(19) 2_557 ? O4 C57 1.389(14) . ? O4 C57 1.389(14) 2_557 ? C57 C58 1.471(15) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C57' C58' 1.502(17) . ? C57' H57C 0.9900 . ? C57' H57D 0.9900 . ? C58' H58D 0.9800 . ? C58' H58E 0.9800 . ? C58' H58F 0.9800 . ? O5 H5B 0.8621 . ? O5 H5C 0.8587 . ? 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 C1 N1 C9 O1 -2.8(7) . . . . ? C1' N1 C9 O1 9.7(9) . . . . ? Cu1' N1 C9 O1 165.6(3) . . . . ? Cu1 N1 C9 O1 179.8(3) . . . . ? C1 N1 C9 C10 174.5(6) . . . . ? C1' N1 C9 C10 -173.1(8) . . . . ? Cu1' N1 C9 C10 -17.1(4) . . . . ? Cu1 N1 C9 C10 -2.9(3) . . . . ? C14 N2 C10 C11 0.0 . . . . ? Cu1 N2 C10 C11 -167.99(14) . . . . ? Cu1' N2 C10 C11 -162.02(14) . . . . ? C14 N2 C10 C9 -173.2(2) . . . . ? Cu1 N2 C10 C9 18.8(2) . . . . ? Cu1' N2 C10 C9 24.7(2) . . . . ? O1 C9 C10 N2 166.4(2) . . . . ? N1 C9 C10 N2 -11.2(3) . . . . ? O1 C9 C10 C11 -6.7(3) . . . . ? N1 C9 C10 C11 175.8(2) . . . . ? N2 C10 C11 C12 0.0 . . . . ? C9 C10 C11 C12 172.9(2) . . . . ? C10 C11 C12 C13 0.0 . . . . ? C11 C12 C13 C14 0.0 . . . . ? C12 C13 C14 N2 0.0 . . . . ? C12 C13 C14 C15 -169.8(2) . . . . ? C10 N2 C14 C13 0.0 . . . . ? Cu1 N2 C14 C13 165.50(17) . . . . ? Cu1' N2 C14 C13 153.2(2) . . . . ? C10 N2 C14 C15 170.3(2) . . . . ? Cu1 N2 C14 C15 -24.2(2) . . . . ? Cu1' N2 C14 C15 -36.6(3) . . . . ? C13 C14 C15 N3 -18.8(7) . . . . ? N2 C14 C15 N3 171.2(6) . . . . ? C13 C14 C15 N3' -37.4(10) . . . . ? N2 C14 C15 N3' 152.5(9) . . . . ? C13 C14 C15 C24' 158.6(8) . . . . ? N2 C14 C15 C24' -11.5(9) . . . . ? C13 C14 C15 C24 146.4(7) . . . . ? N2 C14 C15 C24 -23.7(7) . . . . ? C39 N5 C35 C36 0.0 . . . . ? Cu1 N5 C35 C36 162.80(18) . . . . ? C39 N5 C35 C26 171.7(2) . . . . ? Cu1 N5 C35 C26 -25.5(2) . . . . ? N4' C26 C35 C36 -23.5(17) . . . . ? N4 C26 C35 C36 -18.7(10) . . . . ? C25 C26 C35 C36 163.5(6) . . . . ? C25' C26 C35 C36 151.6(9) . . . . ? N4' C26 C35 N5 165.1(17) . . . . ? N4 C26 C35 N5 169.8(10) . . . . ? C25 C26 C35 N5 -8.0(7) . . . . ? C25' C26 C35 N5 -19.9(9) . . . . ? N5 C35 C36 C37 0.0 . . . . ? C26 C35 C36 C37 -171.2(2) . . . . ? C35 C36 C37 C38 0.0 . . . . ? C36 C37 C38 C39 0.0 . . . . ? C37 C38 C39 N5 0.0 . . . . ? C37 C38 C39 C40 171.7(2) . . . . ? C35 N5 C39 C38 0.0 . . . . ? Cu1 N5 C39 C38 -166.73(14) . . . . ? C35 N5 C39 C40 -172.0(2) . . . . ? Cu1 N5 C39 C40 21.3(2) . . . . ? C41' N6 C40 O2 4.6(9) . . . . ? C41 N6 C40 O2 -2.1(8) . . . . ? Cu1' N6 C40 O2 161.4(4) . . . . ? Cu1 N6 C40 O2 177.2(3) . . . . ? C41' N6 C40 C39 -175.2(8) . . . . ? C41 N6 C40 C39 178.0(6) . . . . ? Cu1' N6 C40 C39 -18.5(5) . . . . ? Cu1 N6 C40 C39 -2.7(4) . . . . ? C38 C39 C40 O2 -5.9(4) . . . . ? N5 C39 C40 O2 166.0(2) . . . . ? C38 C39 C40 N6 174.0(2) . . . . ? N5 C39 C40 N6 -14.2(4) . . . . ? C14 C15 N3 C16 176.4(8) . . . . ? C24 C15 N3 C16 11.0(15) . . . . ? C35 C26 N4 C27 170.6(11) . . . . ? C25 C26 N4 C27 -12(2) . . . . ? C9 N1 C1 C2 -109.2(7) . . . . ? Cu1 N1 C1 C2 67.9(10) . . . . ? C9 N1 C1 C6 76.6(9) . . . . ? Cu1 N1 C1 C6 -106.3(7) . . . . ? C6 C1 C2 C3 0.0 . . . . ? N1 C1 C2 C3 -174.0(12) . . . . ? C6 C1 C2 C8 179.7(13) . . . . ? N1 C1 C2 C8 5.6(13) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C8 C2 C3 C4 -179.7(13) . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C4 C5 C6 C7 178.9(10) . . . . ? C2 C1 C6 C5 0.0 . . . . ? N1 C1 C6 C5 174.2(12) . . . . ? C2 C1 C6 C7 -179.0(10) . . . . ? N1 C1 C6 C7 -4.7(10) . . . . ? C15 N3 C16 C17 -89.7(10) . . . . ? C15 N3 C16 C21 96.5(12) . . . . ? C21 C16 C17 C18 0.0 . . . . ? N3 C16 C17 C18 -174.1(11) . . . . ? C21 C16 C17 C23 176.8(10) . . . . ? N3 C16 C17 C23 2.7(12) . . . . ? C16 C17 C18 C19 0.0 . . . . ? C23 C17 C18 C19 -177.0(9) . . . . ? C17 C18 C19 C20 0.0 . . . . ? C18 C19 C20 C21 0.0 . . . . ? C19 C20 C21 C16 0.0 . . . . ? C19 C20 C21 C22 176.7(8) . . . . ? C17 C16 C21 C20 0.0 . . . . ? N3 C16 C21 C20 173.6(12) . . . . ? C17 C16 C21 C22 -176.8(8) . . . . ? N3 C16 C21 C22 -3.3(12) . . . . ? N3 C15 C24 C25 137.0(10) . . . . ? C14 C15 C24 C25 -27.2(14) . . . . ? C15 C24 C25 C26 179.0(7) . . . . ? N4 C26 C25 C24 114.6(16) . . . . ? C35 C26 C25 C24 -68.0(11) . . . . ? C26 N4 C27 C28 95.8(16) . . . . ? C26 N4 C27 C32 -96.9(14) . . . . ? C32 C27 C28 C29 0.0 . . . . ? N4 C27 C28 C29 167.3(13) . . . . ? C32 C27 C28 C34 -176.2(11) . . . . ? N4 C27 C28 C34 -8.9(12) . . . . ? C27 C28 C29 C30 0.0 . . . . ? C34 C28 C29 C30 176.3(11) . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C30 C31 C32 0.0 . . . . ? C30 C31 C32 C27 0.0 . . . . ? C30 C31 C32 C33 -175.5(9) . . . . ? C28 C27 C32 C31 0.0 . . . . ? N4 C27 C32 C31 -167.0(14) . . . . ? C28 C27 C32 C33 175.6(9) . . . . ? N4 C27 C32 C33 8.6(12) . . . . ? C40 N6 C41 C42 -102.2(8) . . . . ? Cu1 N6 C41 C42 78.5(10) . . . . ? C40 N6 C41 C46 79.9(9) . . . . ? Cu1 N6 C41 C46 -99.4(7) . . . . ? C46 C41 C42 C48 -178.5(13) . . . . ? N6 C41 C42 C48 3.6(12) . . . . ? C46 C41 C42 C43 0.0 . . . . ? N6 C41 C42 C43 -177.9(13) . . . . ? C48 C42 C43 C44 178.4(13) . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C41 0.0 . . . . ? C44 C45 C46 C47 -179.0(12) . . . . ? C42 C41 C46 C45 0.0 . . . . ? N6 C41 C46 C45 177.9(13) . . . . ? C42 C41 C46 C47 178.9(12) . . . . ? N6 C41 C46 C47 -3.2(11) . . . . ? C9 N1 Cu1' N6 -123.4(4) . . . . ? C1' N1 Cu1' N6 31.9(9) . . . . ? C9 N1 Cu1' N2 24.0(3) . . . . ? C1' N1 Cu1' N2 179.3(7) . . . . ? C40 N6 Cu1' N1 -99.8(5) . . . . ? C41' N6 Cu1' N1 56.1(9) . . . . ? C40 N6 Cu1' N2 123.2(3) . . . . ? C41' N6 Cu1' N2 -80.9(9) . . . . ? C14 C15 N3' C16' 168.7(11) . . . . ? C24' C15 N3' C16' -29(2) . . . . ? C35 C26 N4' C27' 176.5(17) . . . . ? C25' C26 N4' C27' 1(3) . . . . ? C9 N1 C1' C2' -115.2(8) . . . . ? Cu1' N1 C1' C2' 88.6(10) . . . . ? C9 N1 C1' C6' 64.1(15) . . . . ? Cu1' N1 C1' C6' -92.0(13) . . . . ? C6' C1' C2' C3' 0.0 . . . . ? N1 C1' C2' C3' 179.4(16) . . . . ? C6' C1' C2' C8' -178(2) . . . . ? N1 C1' C2' C8' 1.8(17) . . . . ? C1' C2' C3' C4' 0.0 . . . . ? C8' C2' C3' C4' 178(2) . . . . ? C2' C3' C4' C5' 0.0 . . . . ? C3' C4' C5' C6' 0.0 . . . . ? C4' C5' C6' C1' 0.0 . . . . ? C4' C5' C6' C7' -174.3(15) . . . . ? C2' C1' C6' C5' 0.0 . . . . ? N1 C1' C6' C5' -179.3(18) . . . . ? C2' C1' C6' C7' 173.7(16) . . . . ? N1 C1' C6' C7' -5.6(18) . . . . ? C15 N3' C16' C17' -81.2(19) . . . . ? C15 N3' C16' C21' 104.8(14) . . . . ? C21' C16' C17' C18' 0.0 . . . . ? N3' C16' C17' C18' -173.8(18) . . . . ? C21' C16' C17' C23' -178.6(14) . . . . ? N3' C16' C17' C23' 7.6(19) . . . . ? C16' C17' C18' C19' 0.0 . . . . ? C23' C17' C18' C19' 178.5(14) . . . . ? C17' C18' C19' C20' 0.0 . . . . ? C18' C19' C20' C21' 0.0 . . . . ? C19' C20' C21' C22' -179.1(14) . . . . ? C19' C20' C21' C16' 0.0 . . . . ? C17' C16' C21' C22' 179.1(15) . . . . ? N3' C16' C21' C22' -6.8(19) . . . . ? C17' C16' C21' C20' 0.0 . . . . ? N3' C16' C21' C20' 174.1(17) . . . . ? N3' C15 C24' C25' 125.8(16) . . . . ? C14 C15 C24' C25' -71.6(13) . . . . ? C15 C24' C25' C26 178.2(8) . . . . ? N4' C26 C25' C24' 152(2) . . . . ? C35 C26 C25' C24' -22.9(17) . . . . ? C26 N4' C27' C28' 90(3) . . . . ? C26 N4' C27' C32' -87(3) . . . . ? C32' C27' C28' C29' 0.0 . . . . ? N4' C27' C28' C29' -176.2(19) . . . . ? C32' C27' C28' C34' 170.7(16) . . . . ? N4' C27' C28' C34' -5.4(19) . . . . ? C27' C28' C29' C30' 0.0 . . . . ? C34' C28' C29' C30' -170.8(16) . . . . ? C28' C29' C30' C31' 0.0 . . . . ? C29' C30' C31' C32' 0.0 . . . . ? C30' C31' C32' C27' 0.0 . . . . ? C30' C31' C32' C33' 171.1(13) . . . . ? C28' C27' C32' C31' 0.0 . . . . ? N4' C27' C32' C31' 176.5(17) . . . . ? C28' C27' C32' C33' -171.0(14) . . . . ? N4' C27' C32' C33' 5.5(15) . . . . ? C40 N6 C41' C42' -106.7(11) . . . . ? Cu1' N6 C41' C42' 95.1(12) . . . . ? C40 N6 C41' C46' 78.9(13) . . . . ? Cu1' N6 C41' C46' -79.4(13) . . . . ? C46' C41' C42' C43' 0.0 . . . . ? N6 C41' C42' C43' -174(2) . . . . ? C46' C41' C42' C48' 175.5(19) . . . . ? N6 C41' C42' C48' 1.0(17) . . . . ? C41' C42' C43' C44' 0.0 . . . . ? C48' C42' C43' C44' -175.5(18) . . . . ? C42' C43' C44' C45' 0.0 . . . . ? C43' C44' C45' C46' 0.0 . . . . ? C44' C45' C46' C41' 0.0 . . . . ? C44' C45' C46' C47' 180(2) . . . . ? C42' C41' C46' C45' 0.0 . . . . ? N6 C41' C46' C45' 174(2) . . . . ? C42' C41' C46' C47' -179.6(19) . . . . ? N6 C41' C46' C47' -5.1(17) . . . . ? C55 O3 C53 C54 176.2(14) . . . . ? C53 O3 C55 C56 -178.9(11) . . . . ? C55' O3' C53' C54' -176.6(18) . . . . ? C53' O3' C55' C56' 180(2) . . . . ? loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2024-10-01T18:40:00+03:00 ; Reassigned the incorrect value of the '_chemical_name_common' data item to the '_refine_special_details' data item. ;