# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? #--------------------------------------------------------------------------- #-- #AUTHOR LIST loop_ _publ_author_name 'Tatuya Fujii' 'Asako Naito' 'Syuhei Yamaguchi' 'Akira Wada' 'Yasuhiro Funahashi' 'Koichiro Jitsukawa' ; S.Nagatomo ; 'Teizo Kitagawa' 'Hideki Masuda' _publ_contact_author_address ; Department of Applied Chemistry Faculty of Engineering Science Nagoya Institute of Technology Gokiso-cho, Showa-ku, Nagoya 466 - 8555 Japan ; _publ_contact_author_email masuda@ach.nitech.ac.jp _publ_contact_author_fax ' +81-52-735-5228 ' _publ_contact_author_phone ' +81-52-735-5228 ' #--------------------------------------------------------------------------- #-- # SUBMISSION DETAILS _publ_contact_author_name 'Hideki Masuda' _publ_section_title ; Construction of s Square-planar Hydroperoxo-copper(II) Complex Inducing a Higher Reactivity ; data_CuBpbaMeOH _database_code_CSD 207187 _audit_creation_date 'Sun Mar 30 07:35:08 2003' _audit_creation_method 'by teXsan' _audit_update_record ? #--------------------------------------------------------------------------- #-- # CHEMICAL DATA _chemical_name_common Cu(II)-BPBA-MeOH _chemical_formula_sum 'C16 H23 Cl2 Cu N3 O9 ' _chemical_formula_weight 535.82 _chemical_melting_point ? #--------------------------------------------------------------------------- #-- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 c 1' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z _cell_length_a 13.7793(5) _cell_length_b 19.3635(6) _cell_length_c 17.3317(7) _cell_angle_alpha 90 _cell_angle_beta 106.171(2) _cell_angle_gamma 90 _cell_volume 4441.4(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 15997 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 293.2 #--------------------------------------------------------------------------- #-- _exptl_crystal_description Block _exptl_crystal_colour Blue _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.603 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.276 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.619 _exptl_absorpt_correction_T_max 0.682 #--------------------------------------------------------------------------- #-- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 340 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 1.8499 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.8499 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 #--------------------------------------------------------------------------- #-- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 18871 _reflns_number_gt 17844 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.1001 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 17844 _refine_ls_number_parameters 1153 _refine_ls_goodness_of_fit_ref 1.551 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0383 _refine_diff_density_max 0.80 _refine_diff_density_min -0.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cu Cu 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- #-- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu 0.4430(3) 0.51265(1) -0.2164(3) 0.01774(7) Uani 1.00 d . . . Cu(2) Cu 0.4618(3) 0.01550(2) -0.1735(3) 0.02192(8) Uani 1.00 d . . . Cu(3) Cu 0.9422(3) -0.23790(1) 0.1292(3) 0.01957(7) Uani 1.00 d . . . Cu(4) Cu 0.9492(3) 0.26118(2) 0.1151(3) 0.02376(8) Uani 1.00 d . . . Cl(1) Cl 0.7128(3) 0.49060(3) -0.2093(3) 0.0223(1) Uani 1.00 d . . . Cl(2) Cl 0.1757(3) 0.43474(3) -0.1903(3) 0.0271(1) Uani 1.00 d . . . Cl(3) Cl 0.2072(3) 0.31560(3) -0.3915(3) 0.0275(2) Uani 1.00 d . . . Cl(4) Cl 0.6672(3) 0.25020(3) 0.1366(3) 0.0256(1) Uani 1.00 d . . . Cl(5) Cl 1.1940(3) 0.18883(3) 0.1073(3) 0.0271(2) Uani 1.00 d . . . Cl(6) Cl 0.7473(3) 0.00256(4) -0.1811(3) 0.0287(2) Uani 1.00 d . . . Cl(7) Cl 0.2105(3) -0.05026(4) -0.1670(3) 0.0273(1) Uani 1.00 d . . . Cl(8) Cl 0.6545(3) -0.24570(3) 0.1001(3) 0.0230(1) Uani 1.00 d . . . O(1) O 0.4225(3) 0.41626(9) -0.2621(3) 0.0268(5) Uani 1.00 d . . . O(2) O 0.4440(3) -0.08779(10) -0.1849(3) 0.0341(5) Uani 1.00 d . . . O(3) O 0.9516(3) -0.33574(10) 0.1678(3) 0.0330(5) Uani 1.00 d . . . O(4) O 0.9661(4) 0.1583(1) 0.1349(3) 0.0419(6) Uani 1.00 d . . . O(5) O 0.6138(4) 0.5212(1) -0.2416(3) 0.0315(5) Uani 1.00 d . . . O(6) O 0.7117(4) 0.4225(1) -0.2412(3) 0.0456(6) Uani 1.00 d . . . O(7) O 0.7363(4) 0.4885(1) -0.1239(3) 0.0414(6) Uani 1.00 d . . . O(8) O 0.7849(4) 0.5324(1) -0.2331(3) 0.0503(7) Uani 1.00 d . . . O(9) O 0.2708(4) 0.4535(1) -0.2011(3) 0.0596(8) Uani 1.00 d . . . O(10) O 0.1451(4) 0.4866(1) -0.1436(3) 0.0520(8) Uani 1.00 d . . . O(11) O 0.1843(4) 0.3696(1) -0.1494(3) 0.0689(9) Uani 1.00 d . . . O(12) O 0.1030(4) 0.4280(1) -0.2675(3) 0.0502(7) Uani 1.00 d . . . O(13) O 0.2105(4) 0.3825(1) -0.4261(3) 0.0516(7) Uani 1.00 d . . . O(14) O 0.2689(4) 0.3163(1) -0.3094(3) 0.0450(6) Uani 1.00 d . . . O(15) O 0.2438(4) 0.2654(1) -0.4369(3) 0.0587(8) Uani 1.00 d . . . O(16) O 0.1047(4) 0.2991(1) -0.3942(3) 0.0456(7) Uani 1.00 d . . . O(17) O 0.6544(4) 0.3194(1) 0.1630(3) 0.0357(5) Uani 1.00 d . . . O(18) O 0.7729(4) 0.2387(1) 0.1488(3) 0.0559(8) Uani 1.00 d . . . O(19) O 0.6315(4) 0.2004(1) 0.1825(3) 0.0657(9) Uani 1.00 d . . . O(20) O 0.6171(4) 0.2445(1) 0.0535(3) 0.0637(8) Uani 1.00 d . . . O(21) O 1.1190(4) 0.2426(1) 0.0883(3) 0.0649(9) Uani 1.00 d . . . O(22) O 1.2579(4) 0.1963(2) 0.1853(3) 0.077(1) Uani 1.00 d . . . O(23) O 1.2516(4) 0.1906(1) 0.0516(3) 0.0515(7) Uani 1.00 d . . . O(24) O 1.1413(4) 0.1237(1) 0.0993(3) 0.0506(7) Uani 1.00 d . . . O(25) O 0.7871(4) 0.0259(2) -0.0999(3) 0.0585(8) Uani 1.00 d . . . O(26) O 0.7630(4) 0.0547(2) -0.2339(3) 0.0734(10) Uani 1.00 d . . . O(27) O 0.7926(5) -0.0594(2) -0.1953(4) 0.108(1) Uani 1.00 d . . . O(28) O 0.6409(4) -0.0050(2) -0.2020(4) 0.086(1) Uani 1.00 d . . . O(29) O 0.2938(4) -0.0018(1) -0.1429(3) 0.0581(9) Uani 1.00 d . . . O(30) O 0.1527(4) -0.0359(2) -0.2468(3) 0.081(1) Uani 1.00 d . . . O(31) O 0.1527(4) -0.0422(2) -0.1122(3) 0.0550(8) Uani 1.00 d . . . O(32) O 0.2561(4) -0.1184(1) -0.1599(3) 0.0490(7) Uani 1.00 d . . . O(33) O 0.7555(4) -0.2234(1) 0.1447(3) 0.0321(5) Uani 1.00 d . . . O(34) O 0.6586(4) -0.3153(1) 0.0764(3) 0.0701(9) Uani 1.00 d . . . O(35) O 0.5896(4) -0.2381(2) 0.1502(3) 0.0626(9) Uani 1.00 d . . . O(36) O 0.6186(4) -0.2044(1) 0.0294(3) 0.0560(7) Uani 1.00 d . . . N(1) N 0.4631(4) 0.61125(10) -0.1694(3) 0.0165(4) Uani 1.00 d . . . N(2) N 0.5078(4) 0.4848(1) -0.1068(3) 0.0185(5) Uani 1.00 d . . . N(3) N 0.3941(4) 0.5590(1) -0.3208(3) 0.0211(5) Uani 1.00 d . . . N(4) N 0.4896(4) 0.1208(1) -0.1639(3) 0.0183(4) Uani 1.00 d . . . N(5) N 0.5432(4) 0.0114(1) -0.0622(3) 0.0235(5) Uani 1.00 d . . . N(6) N 0.4080(4) 0.0345(1) -0.2891(3) 0.0255(5) Uani 1.00 d . . . N(7) N 0.9294(4) -0.1368(1) 0.0884(3) 0.0172(4) Uani 1.00 d . . . N(8) N 0.9926(4) -0.1971(1) 0.2348(3) 0.0241(5) Uani 1.00 d . . . N(9) N 0.8721(4) -0.2610(1) 0.0191(3) 0.0250(5) Uani 1.00 d . . . N(10) N 0.9142(4) 0.3649(1) 0.0939(3) 0.0181(5) Uani 1.00 d . . . N(11) N 1.0019(4) 0.2877(1) 0.2270(3) 0.0276(5) Uani 1.00 d . . . N(12) N 0.8715(4) 0.2499(1) 0.0022(3) 0.0266(5) Uani 1.00 d . . . C(1) C 0.5564(4) 0.6041(1) -0.1002(3) 0.0201(5) Uani 1.00 d . . . C(2) C 0.5574(4) 0.5354(1) -0.0597(3) 0.0188(5) Uani 1.00 d . . . C(3) C 0.6065(4) 0.5251(1) 0.0207(3) 0.0248(6) Uani 1.00 d . . . C(4) C 0.6033(4) 0.4594(1) 0.0535(3) 0.0281(6) Uani 1.00 d . . . C(5) C 0.5530(4) 0.4074(1) 0.0046(3) 0.0260(6) Uani 1.00 d . . . C(6) C 0.5056(4) 0.4215(1) -0.0750(3) 0.0237(6) Uani 1.00 d . . . C(7) C 0.4830(4) 0.6521(1) -0.2371(3) 0.0208(6) Uani 1.00 d . . . C(8) C 0.4194(4) 0.6267(1) -0.3174(3) 0.0219(6) Uani 1.00 d . . . C(9) C 0.3887(4) 0.6685(1) -0.3849(3) 0.0291(7) Uani 1.00 d . . . C(10) C 0.3305(4) 0.6408(2) -0.4558(3) 0.0350(7) Uani 1.00 d . . . C(11) C 0.3046(4) 0.5715(2) -0.4595(3) 0.0318(7) Uani 1.00 d . . . C(12) C 0.3381(4) 0.5321(2) -0.3910(3) 0.0270(6) Uani 1.00 d . . . C(13) C 0.3742(4) 0.6418(1) -0.1421(3) 0.0216(6) Uani 1.00 d . . . C(14) C 0.3937(4) 0.7180(2) -0.1163(3) 0.0354(7) Uani 1.00 d . . . C(15) C 0.2787(4) 0.6376(2) -0.2116(3) 0.0273(6) Uani 1.00 d . . . C(16) C 0.3586(4) 0.6006(1) -0.0719(3) 0.0267(6) Uani 1.00 d . . . C(17) C 0.4768(4) 0.3838(2) -0.3130(3) 0.0377(8) Uani 1.00 d . . . C(18) C 0.5874(4) 0.1250(1) -0.0992(3) 0.0214(6) Uani 1.00 d . . . C(19) C 0.5966(4) 0.0692(1) -0.0376(3) 0.0210(6) Uani 1.00 d . . . C(20) C 0.6601(4) 0.0758(2) 0.0390(3) 0.0310(7) Uani 1.00 d . . . C(21) C 0.6695(4) 0.0222(2) 0.0929(3) 0.0361(7) Uani 1.00 d . . . C(22) C 0.6138(4) -0.0380(2) 0.0677(3) 0.0377(8) Uani 1.00 d . . . C(23) C 0.5524(4) -0.0415(1) -0.0104(3) 0.0311(7) Uani 1.00 d . . . C(24) C 0.5031(4) 0.1384(1) -0.2439(3) 0.0254(6) Uani 1.00 d . . . C(25) C 0.4344(4) 0.0967(1) -0.3099(3) 0.0250(6) Uani 1.00 d . . . C(26) C 0.4012(4) 0.1204(2) -0.3887(3) 0.0332(7) Uani 1.00 d . . . C(27) C 0.3415(4) 0.0775(2) -0.4474(3) 0.0391(8) Uani 1.00 d . . . C(28) C 0.3153(4) 0.0123(2) -0.4251(3) 0.0366(7) Uani 1.00 d . . . C(29) C 0.3482(4) -0.0075(2) -0.3455(3) 0.0331(7) Uani 1.00 d . . . C(30) C 0.4082(4) 0.1667(1) -0.1434(3) 0.0232(6) Uani 1.00 d . . . C(31) C 0.4389(4) 0.2433(1) -0.1370(3) 0.0327(7) Uani 1.00 d . . . C(32) C 0.3085(4) 0.1591(1) -0.2092(3) 0.0281(6) Uani 1.00 d . . . C(33) C 0.3950(4) 0.1435(2) -0.0621(3) 0.0329(7) Uani 1.00 d . . . C(34) C 0.4974(4) -0.1341(2) -0.2228(4) 0.049(1) Uani 1.00 d . . . C(35) C 0.9108(4) -0.0999(1) 0.1590(3) 0.0235(6) Uani 1.00 d . . . C(36) C 0.9732(4) -0.1306(1) 0.2367(3) 0.0247(6) Uani 1.00 d . . . C(37) C 1.0079(4) -0.0908(2) 0.3070(3) 0.0385(8) Uani 1.00 d . . . C(38) C 1.0636(4) -0.1234(2) 0.3749(3) 0.0502(9) Uani 1.00 d . . . C(39) C 1.0842(4) -0.1925(2) 0.3740(3) 0.0470(8) Uani 1.00 d . . . C(40) C 1.0480(4) -0.2294(2) 0.3023(3) 0.0346(7) Uani 1.00 d . . . C(41) C 0.8370(4) -0.1389(1) 0.0181(3) 0.0249(6) Uani 1.00 d . . . C(42) C 0.8280(4) -0.2071(2) -0.0253(3) 0.0281(6) Uani 1.00 d . . . C(43) C 0.7746(4) -0.2150(2) -0.1067(3) 0.0454(8) Uani 1.00 d . . . C(44) C 0.7685(4) -0.2806(2) -0.1393(3) 0.0544(10) Uani 1.00 d . . . C(45) C 0.8140(4) -0.3368(2) -0.0927(3) 0.0486(9) Uani 1.00 d . . . C(46) C 0.8652(4) -0.3245(2) -0.0143(3) 0.0372(8) Uani 1.00 d . . . C(47) C 1.0209(4) -0.1079(1) 0.0642(3) 0.0227(6) Uani 1.00 d . . . C(48) C 1.0346(4) -0.1475(1) -0.0080(3) 0.0275(6) Uani 1.00 d . . . C(49) C 1.0076(4) -0.0304(1) 0.0431(3) 0.0343(7) Uani 1.00 d . . . C(50) C 1.1168(4) -0.1174(1) 0.1340(3) 0.0258(6) Uani 1.00 d . . . C(51) C 0.8855(4) -0.3669(2) 0.2095(3) 0.0435(9) Uani 1.00 d . . . C(52) C 0.9002(4) 0.3878(1) 0.1731(3) 0.0247(6) Uani 1.00 d . . . C(53) C 0.9713(4) 0.3506(2) 0.2424(3) 0.0261(6) Uani 1.00 d . . . C(54) C 1.0007(4) 0.3775(2) 0.3201(3) 0.0391(8) Uani 1.00 d . . . C(55) C 1.0623(4) 0.3377(2) 0.3813(3) 0.0474(9) Uani 1.00 d . . . C(56) C 1.0929(4) 0.2737(2) 0.3640(3) 0.0485(8) Uani 1.00 d . . . C(57) C 1.0636(4) 0.2497(2) 0.2871(3) 0.0389(8) Uani 1.00 d . . . C(58) C 0.8139(4) 0.3620(1) 0.0312(3) 0.0218(6) Uani 1.00 d . . . C(59) C 0.8113(4) 0.3041(1) -0.0270(3) 0.0255(6) Uani 1.00 d . . . C(60) C 0.7499(4) 0.3062(2) -0.1058(3) 0.0348(7) Uani 1.00 d . . . C(61) C 0.7533(4) 0.2522(2) -0.1557(3) 0.0432(8) Uani 1.00 d . . . C(62) C 0.8163(4) 0.1969(2) -0.1263(3) 0.0462(9) Uani 1.00 d . . . C(63) C 0.8738(4) 0.1963(2) -0.0466(3) 0.0380(8) Uani 1.00 d . . . C(64) C 0.9896(4) 0.4122(1) 0.0670(3) 0.0236(6) Uani 1.00 d . . . C(65) C 1.0047(4) 0.3847(2) -0.0117(3) 0.0330(7) Uani 1.00 d . . . C(66) C 0.9524(4) 0.4870(1) 0.0541(3) 0.0369(8) Uani 1.00 d . . . C(67) C 1.0899(4) 0.4107(1) 0.1325(3) 0.0285(6) Uani 1.00 d . . . C(68) C 0.9211(4) 0.1157(2) 0.1853(4) 0.050(1) Uani 1.00 d . . . H(1) H 0.6154 0.6075 -0.1188 0.0251 Uiso 1.00 calc . . . H(2) H 0.5586 0.6397 -0.0619 0.0251 Uiso 1.00 calc . . . H(3) H 0.6433 0.5624 0.0534 0.0292 Uiso 1.00 calc . . . H(4) H 0.6365 0.4508 0.1096 0.0327 Uiso 1.00 calc . . . H(5) H 0.5530 0.3614 0.0259 0.0309 Uiso 1.00 calc . . . H(6) H 0.4707 0.3857 -0.1088 0.0286 Uiso 1.00 calc . . . H(7) H 0.4683 0.6993 -0.2309 0.0262 Uiso 1.00 calc . . . H(8) H 0.5532 0.6480 -0.2349 0.0262 Uiso 1.00 calc . . . H(9) H 0.4077 0.7167 -0.3817 0.0375 Uiso 1.00 calc . . . H(10) H 0.3094 0.6689 -0.5024 0.0412 Uiso 1.00 calc . . . H(11) H 0.2639 0.5514 -0.5081 0.0407 Uiso 1.00 calc . . . H(12) H 0.3239 0.4835 -0.3917 0.0326 Uiso 1.00 calc . . . H(13) H 0.4545 0.7209 -0.0725 0.0450 Uiso 1.00 calc . . . H(14) H 0.4028 0.7443 -0.1599 0.0450 Uiso 1.00 calc . . . H(15) H 0.3392 0.7351 -0.0995 0.0450 Uiso 1.00 calc . . . H(16) H 0.2242 0.6555 -0.1946 0.0330 Uiso 1.00 calc . . . H(17) H 0.2880 0.6652 -0.2549 0.0330 Uiso 1.00 calc . . . H(18) H 0.2671 0.5916 -0.2279 0.0330 Uiso 1.00 calc . . . H(19) H 0.3044 0.6189 -0.0547 0.0322 Uiso 1.00 calc . . . H(20) H 0.3456 0.5534 -0.0865 0.0322 Uiso 1.00 calc . . . H(21) H 0.4190 0.6022 -0.0267 0.0322 Uiso 1.00 calc . . . H(22) H 0.4544 0.3387 -0.3266 0.0467 Uiso 1.00 calc . . . H(23) H 0.4686 0.4108 -0.3610 0.0467 Uiso 1.00 calc . . . H(24) H 0.5486 0.3829 -0.2858 0.0467 Uiso 1.00 calc . . . H(25) H 0.6431 0.1206 -0.1229 0.0269 Uiso 1.00 calc . . . H(26) H 0.5937 0.1689 -0.0732 0.0269 Uiso 1.00 calc . . . H(27) H 0.6990 0.1181 0.0556 0.0386 Uiso 1.00 calc . . . H(28) H 0.7146 0.0251 0.1468 0.0436 Uiso 1.00 calc . . . H(29) H 0.6191 -0.0764 0.1033 0.0465 Uiso 1.00 calc . . . H(30) H 0.5178 -0.0831 -0.0272 0.0373 Uiso 1.00 calc . . . H(31) H 0.4903 0.1861 -0.2537 0.0323 Uiso 1.00 calc . . . H(32) H 0.5723 0.1292 -0.2427 0.0323 Uiso 1.00 calc . . . H(33) H 0.4199 0.1657 -0.4027 0.0396 Uiso 1.00 calc . . . H(34) H 0.3205 0.0926 -0.5013 0.0477 Uiso 1.00 calc . . . H(35) H 0.2758 -0.0179 -0.4646 0.0443 Uiso 1.00 calc . . . H(36) H 0.3293 -0.0519 -0.3293 0.0420 Uiso 1.00 calc . . . H(37) H 0.5024 0.2495 -0.0960 0.0404 Uiso 1.00 calc . . . H(38) H 0.4490 0.2586 -0.1868 0.0404 Uiso 1.00 calc . . . H(39) H 0.3895 0.2708 -0.1241 0.0404 Uiso 1.00 calc . . . H(40) H 0.2589 0.1864 -0.1963 0.0348 Uiso 1.00 calc . . . H(41) H 0.3188 0.1741 -0.2587 0.0348 Uiso 1.00 calc . . . H(42) H 0.2891 0.1120 -0.2136 0.0348 Uiso 1.00 calc . . . H(43) H 0.3458 0.1703 -0.0489 0.0383 Uiso 1.00 calc . . . H(44) H 0.3763 0.0959 -0.0655 0.0383 Uiso 1.00 calc . . . H(45) H 0.4584 0.1482 -0.0215 0.0383 Uiso 1.00 calc . . . H(46) H 0.4748 -0.1799 -0.2191 0.0586 Uiso 1.00 calc . . . H(47) H 0.4869 -0.1215 -0.2771 0.0586 Uiso 1.00 calc . . . H(48) H 0.5685 -0.1318 -0.1959 0.0586 Uiso 1.00 calc . . . H(49) H 0.9292 -0.0527 0.1570 0.0296 Uiso 1.00 calc . . . H(50) H 0.8422 -0.1036 0.1568 0.0296 Uiso 1.00 calc . . . H(51) H 0.9929 -0.0430 0.3082 0.0458 Uiso 1.00 calc . . . H(52) H 1.0909 -0.0980 0.4238 0.0601 Uiso 1.00 calc . . . H(53) H 1.1235 -0.2151 0.4221 0.0556 Uiso 1.00 calc . . . H(54) H 1.0627 -0.2775 0.3013 0.0449 Uiso 1.00 calc . . . H(55) H 0.7797 -0.1316 0.0361 0.0297 Uiso 1.00 calc . . . H(56) H 0.8425 -0.1023 -0.0181 0.0297 Uiso 1.00 calc . . . H(57) H 0.7431 -0.1759 -0.1376 0.0577 Uiso 1.00 calc . . . H(58) H 0.7341 -0.2867 -0.1942 0.0667 Uiso 1.00 calc . . . H(59) H 0.8119 -0.3828 -0.1137 0.0567 Uiso 1.00 calc . . . H(60) H 0.8975 -0.3631 0.0192 0.0473 Uiso 1.00 calc . . . H(61) H 1.0462 -0.1951 0.0058 0.0324 Uiso 1.00 calc . . . H(62) H 0.9770 -0.1424 -0.0512 0.0324 Uiso 1.00 calc . . . H(63) H 1.0926 -0.1298 -0.0216 0.0324 Uiso 1.00 calc . . . H(64) H 1.0657 -0.0132 0.0285 0.0434 Uiso 1.00 calc . . . H(65) H 0.9497 -0.0239 -0.0017 0.0434 Uiso 1.00 calc . . . H(66) H 0.9998 -0.0045 0.0873 0.0434 Uiso 1.00 calc . . . H(67) H 1.1283 -0.1653 0.1465 0.0318 Uiso 1.00 calc . . . H(68) H 1.1742 -0.0996 0.1192 0.0318 Uiso 1.00 calc . . . H(69) H 1.1107 -0.0935 0.1801 0.0318 Uiso 1.00 calc . . . H(70) H 0.8912 -0.3426 0.2590 0.0521 Uiso 1.00 calc . . . H(71) H 0.8180 -0.3649 0.1775 0.0521 Uiso 1.00 calc . . . H(72) H 0.9045 -0.4138 0.2224 0.0521 Uiso 1.00 calc . . . H(73) H 0.9140 0.4367 0.1794 0.0310 Uiso 1.00 calc . . . H(74) H 0.8333 0.3797 0.1738 0.0310 Uiso 1.00 calc . . . H(75) H 0.9794 0.4227 0.3308 0.0465 Uiso 1.00 calc . . . H(76) H 1.0845 0.3545 0.4359 0.0553 Uiso 1.00 calc . . . H(77) H 1.1354 0.2457 0.4065 0.0575 Uiso 1.00 calc . . . H(78) H 1.0886 0.2052 0.2750 0.0488 Uiso 1.00 calc . . . H(79) H 0.7625 0.3548 0.0571 0.0266 Uiso 1.00 calc . . . H(80) H 0.8027 0.4044 0.0028 0.0266 Uiso 1.00 calc . . . H(81) H 0.7064 0.3448 -0.1244 0.0422 Uiso 1.00 calc . . . H(82) H 0.7149 0.2512 -0.2101 0.0521 Uiso 1.00 calc . . . H(83) H 0.8230 0.1588 -0.1594 0.0545 Uiso 1.00 calc . . . H(84) H 0.9156 0.1567 -0.0258 0.0478 Uiso 1.00 calc . . . H(85) H 1.0286 0.3380 -0.0048 0.0412 Uiso 1.00 calc . . . H(86) H 0.9426 0.3858 -0.0531 0.0412 Uiso 1.00 calc . . . H(87) H 1.0533 0.4120 -0.0280 0.0412 Uiso 1.00 calc . . . H(88) H 1.0018 0.5147 0.0392 0.0434 Uiso 1.00 calc . . . H(89) H 0.8909 0.4889 0.0131 0.0434 Uiso 1.00 calc . . . H(90) H 0.9429 0.5049 0.1028 0.0434 Uiso 1.00 calc . . . H(91) H 1.1167 0.3651 0.1403 0.0355 Uiso 1.00 calc . . . H(92) H 1.1387 0.4401 0.1186 0.0355 Uiso 1.00 calc . . . H(93) H 1.0814 0.4270 0.1826 0.0355 Uiso 1.00 calc . . . H(94) H 0.8502 0.1182 0.1666 0.0610 Uiso 1.00 calc . . . H(95) H 0.9423 0.0688 0.1837 0.0610 Uiso 1.00 calc . . . H(96) H 0.9434 0.1317 0.2394 0.0610 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0195(1) 0.0169(1) 0.0154(1) 0.0000(1) 0.0024(1) -0.0011(1) Cu(2) 0.0243(2) 0.0169(1) 0.0234(2) -0.0014(1) 0.0049(1) -0.0018(1) Cu(3) 0.0227(1) 0.0165(1) 0.0186(1) -0.0010(1) 0.0041(1) 0.0006(1) Cu(4) 0.0232(2) 0.0181(1) 0.0299(2) 0.0022(1) 0.0073(1) 0.0020(1) Cl(1) 0.0199(3) 0.0234(3) 0.0256(3) 0.0009(2) 0.0097(2) 0.0008(2) Cl(2) 0.0255(3) 0.0285(3) 0.0255(3) -0.0043(2) 0.0041(2) -0.0047(2) Cl(3) 0.0247(3) 0.0321(3) 0.0249(3) -0.0077(2) 0.0058(2) -0.0050(2) Cl(4) 0.0295(3) 0.0241(3) 0.0230(3) -0.0008(2) 0.0069(2) 0.0030(2) Cl(5) 0.0268(3) 0.0289(3) 0.0272(3) 0.0031(2) 0.0101(2) -0.0013(2) Cl(6) 0.0341(3) 0.0264(3) 0.0286(3) 0.0039(3) 0.0136(3) -0.0009(3) Cl(7) 0.0278(3) 0.0305(3) 0.0244(3) 0.0001(2) 0.0087(2) 0.0049(2) Cl(8) 0.0240(3) 0.0214(3) 0.0247(3) -0.0032(2) 0.0084(2) -0.0027(2) O(1) 0.0289(9) 0.0222(8) 0.0297(9) -0.0039(7) 0.0087(8) -0.0066(7) O(2) 0.029(1) 0.0224(9) 0.053(1) -0.0031(7) 0.0155(9) -0.0066(9) O(3) 0.030(1) 0.0229(9) 0.051(1) 0.0027(8) 0.0190(9) 0.0136(9) O(4) 0.034(1) 0.0188(9) 0.076(2) 0.0049(8) 0.021(1) 0.0072(10) O(5) 0.0241(9) 0.039(1) 0.032(1) 0.0096(8) 0.0095(8) 0.0059(8) O(6) 0.041(1) 0.032(1) 0.062(2) 0.0055(9) 0.010(1) -0.015(1) O(7) 0.037(1) 0.057(1) 0.028(1) 0.0081(10) 0.0062(9) 0.0050(10) O(8) 0.038(1) 0.061(2) 0.058(1) -0.019(1) 0.023(1) 0.011(1) O(9) 0.032(1) 0.062(2) 0.093(2) -0.023(1) 0.030(1) -0.040(2) O(10) 0.055(2) 0.052(1) 0.059(2) -0.002(1) 0.032(1) -0.023(1) O(11) 0.120(3) 0.039(1) 0.039(1) -0.004(2) 0.008(2) 0.008(1) O(12) 0.046(1) 0.046(1) 0.041(1) -0.011(1) -0.017(1) -0.005(1) O(13) 0.064(2) 0.043(1) 0.043(1) -0.017(1) 0.007(1) 0.012(1) O(14) 0.052(1) 0.044(1) 0.030(1) -0.008(1) -0.0048(10) 0.0043(9) O(15) 0.047(1) 0.064(2) 0.071(2) -0.005(1) 0.026(1) -0.032(1) O(16) 0.028(1) 0.048(1) 0.066(2) -0.0159(9) 0.022(1) -0.020(1) O(17) 0.048(1) 0.034(1) 0.0259(10) 0.0103(9) 0.0112(9) -0.0026(8) O(18) 0.039(1) 0.055(2) 0.079(2) 0.017(1) 0.026(1) 0.011(1) O(19) 0.084(2) 0.054(2) 0.067(2) -0.023(1) 0.035(2) 0.021(1) O(20) 0.096(2) 0.035(1) 0.038(1) 0.003(1) -0.018(1) -0.011(1) O(21) 0.051(2) 0.033(1) 0.125(3) 0.013(1) 0.048(2) 0.015(1) O(22) 0.088(2) 0.097(2) 0.032(1) -0.022(2) -0.006(1) -0.002(1) O(23) 0.045(1) 0.076(2) 0.040(1) -0.010(1) 0.023(1) -0.012(1) O(24) 0.041(1) 0.027(1) 0.089(2) 0.0016(9) 0.027(1) -0.006(1) O(25) 0.070(2) 0.074(2) 0.024(1) 0.028(1) 0.002(1) 0.001(1) O(26) 0.126(3) 0.066(2) 0.031(1) -0.060(2) 0.027(2) -0.011(1) O(27) 0.152(4) 0.069(2) 0.095(3) 0.073(2) 0.021(3) -0.017(2) O(28) 0.048(2) 0.119(3) 0.105(3) -0.032(2) 0.045(2) -0.067(2) O(29) 0.051(2) 0.039(1) 0.094(2) -0.012(1) 0.036(2) -0.011(1) O(30) 0.090(2) 0.120(3) 0.023(1) 0.034(2) 0.001(1) 0.011(2) O(31) 0.054(2) 0.077(2) 0.043(1) 0.025(1) 0.028(1) 0.020(1) O(32) 0.053(1) 0.026(1) 0.071(2) -0.0004(10) 0.023(1) -0.002(1) O(33) 0.0284(10) 0.035(1) 0.0315(10) -0.0097(8) 0.0057(8) -0.0015(8) O(34) 0.072(2) 0.029(1) 0.089(2) 0.003(1) -0.011(2) -0.031(1) O(35) 0.035(1) 0.113(2) 0.047(1) 0.001(1) 0.024(1) -0.015(1) O(36) 0.044(1) 0.068(2) 0.045(1) -0.014(1) -0.006(1) 0.027(1) N(1) 0.0179(9) 0.0163(9) 0.0152(9) 0.0014(7) 0.0044(7) 0.0006(7) N(2) 0.0157(9) 0.0209(10) 0.0176(9) 0.0000(7) 0.0026(7) -0.0013(7) N(3) 0.0176(9) 0.026(1) 0.0180(9) 0.0054(8) 0.0026(7) -0.0006(8) N(4) 0.0185(9) 0.0214(9) 0.0139(8) -0.0016(7) 0.0030(7) -0.0011(7) N(5) 0.025(1) 0.026(1) 0.0207(10) 0.0053(8) 0.0077(8) 0.0047(8) N(6) 0.027(1) 0.027(1) 0.0224(10) -0.0030(9) 0.0064(9) -0.0083(9) N(7) 0.0142(9) 0.0194(9) 0.0165(9) -0.0003(7) 0.0017(7) 0.0025(7) N(8) 0.021(1) 0.033(1) 0.0180(9) -0.0016(9) 0.0049(8) 0.0026(8) N(9) 0.020(1) 0.032(1) 0.0237(10) -0.0080(8) 0.0068(8) -0.0086(8) N(10) 0.0166(9) 0.0196(9) 0.0177(9) 0.0011(7) 0.0043(7) -0.0015(7) N(11) 0.022(1) 0.032(1) 0.026(1) -0.0034(9) 0.0030(9) 0.0116(9) N(12) 0.028(1) 0.027(1) 0.029(1) -0.0064(9) 0.0142(9) -0.0105(9) C(1) 0.018(1) 0.020(1) 0.021(1) -0.0032(9) 0.0033(9) -0.0017(9) C(2) 0.0140(10) 0.024(1) 0.018(1) 0.0018(9) 0.0047(8) 0.0000(9) C(3) 0.024(1) 0.027(1) 0.020(1) 0.0012(10) 0.0018(9) -0.0058(9) C(4) 0.032(1) 0.031(1) 0.018(1) 0.012(1) 0.0032(10) 0.0059(10) C(5) 0.027(1) 0.023(1) 0.029(1) 0.0021(9) 0.0084(10) 0.0054(10) C(6) 0.024(1) 0.020(1) 0.025(1) -0.0007(9) 0.0041(9) 0.0038(9) C(7) 0.022(1) 0.020(1) 0.020(1) -0.0021(9) 0.0067(9) 0.0025(9) C(8) 0.021(1) 0.026(1) 0.020(1) 0.0045(9) 0.0086(9) 0.0030(9) C(9) 0.031(1) 0.033(1) 0.026(1) 0.006(1) 0.011(1) 0.008(1) C(10) 0.033(1) 0.051(2) 0.021(1) 0.012(1) 0.008(1) 0.011(1) C(11) 0.026(1) 0.050(2) 0.017(1) 0.008(1) 0.0020(10) -0.003(1) C(12) 0.022(1) 0.036(1) 0.022(1) 0.001(1) 0.0046(9) -0.008(1) C(13) 0.020(1) 0.023(1) 0.022(1) 0.0064(9) 0.0061(9) -0.0031(9) C(14) 0.039(2) 0.025(1) 0.042(2) 0.004(1) 0.012(1) -0.011(1) C(15) 0.017(1) 0.039(2) 0.026(1) 0.004(1) 0.0052(9) 0.001(1) C(16) 0.022(1) 0.037(1) 0.024(1) 0.004(1) 0.0102(10) -0.001(1) C(17) 0.032(2) 0.036(2) 0.048(2) -0.004(1) 0.017(1) -0.016(1) C(18) 0.020(1) 0.024(1) 0.018(1) -0.0035(9) 0.0017(8) 0.0002(9) C(19) 0.021(1) 0.024(1) 0.020(1) 0.0036(9) 0.0073(9) 0.0011(9) C(20) 0.030(1) 0.036(1) 0.024(1) 0.004(1) 0.002(1) 0.000(1) C(21) 0.035(2) 0.047(2) 0.024(1) 0.009(1) 0.003(1) 0.006(1) C(22) 0.036(2) 0.043(2) 0.034(1) 0.009(1) 0.010(1) 0.020(1) C(23) 0.034(1) 0.026(1) 0.035(1) 0.001(1) 0.011(1) 0.007(1) C(24) 0.030(1) 0.030(1) 0.016(1) -0.010(1) 0.0049(9) 0.0009(9) C(25) 0.021(1) 0.036(1) 0.018(1) -0.0005(10) 0.0064(9) -0.0083(9) C(26) 0.032(1) 0.048(2) 0.019(1) -0.004(1) 0.005(1) 0.005(1) C(27) 0.031(1) 0.066(2) 0.020(1) -0.001(1) 0.006(1) -0.007(1) C(28) 0.027(1) 0.054(2) 0.026(1) -0.002(1) 0.004(1) -0.019(1) C(29) 0.029(1) 0.030(1) 0.037(1) -0.001(1) 0.005(1) -0.013(1) C(30) 0.022(1) 0.023(1) 0.023(1) 0.0022(9) 0.0038(9) -0.0035(9) C(31) 0.039(2) 0.018(1) 0.035(1) 0.003(1) 0.000(1) -0.006(1) C(32) 0.020(1) 0.030(1) 0.030(1) 0.0045(10) -0.0001(10) -0.004(1) C(33) 0.034(1) 0.039(2) 0.029(1) 0.005(1) 0.014(1) -0.001(1) C(34) 0.037(2) 0.033(2) 0.080(3) -0.001(1) 0.022(2) -0.019(2) C(35) 0.025(1) 0.020(1) 0.027(1) 0.0003(9) 0.0095(10) -0.0037(9) C(36) 0.023(1) 0.032(1) 0.022(1) -0.0064(10) 0.0105(9) -0.0044(10) C(37) 0.037(2) 0.052(2) 0.030(1) -0.020(1) 0.016(1) -0.022(1) C(38) 0.041(2) 0.090(2) 0.021(1) -0.030(2) 0.009(1) -0.015(1) C(39) 0.030(2) 0.088(2) 0.020(1) -0.011(2) 0.001(1) 0.011(1) C(40) 0.024(1) 0.052(2) 0.024(1) -0.002(1) 0.000(1) 0.010(1) C(41) 0.019(1) 0.031(1) 0.021(1) -0.0008(10) -0.0002(9) 0.0067(10) C(42) 0.021(1) 0.043(1) 0.019(1) -0.011(1) 0.0036(9) -0.0032(10) C(43) 0.032(2) 0.076(2) 0.024(1) -0.018(2) 0.001(1) 0.004(1) C(44) 0.046(2) 0.091(2) 0.028(2) -0.041(2) 0.014(1) -0.028(1) C(45) 0.042(2) 0.063(2) 0.046(2) -0.030(1) 0.022(1) -0.033(1) C(46) 0.034(2) 0.038(2) 0.044(2) -0.014(1) 0.019(1) -0.017(1) C(47) 0.018(1) 0.026(1) 0.023(1) -0.0014(9) 0.0040(9) 0.0028(9) C(48) 0.026(1) 0.033(1) 0.024(1) -0.006(1) 0.0083(10) 0.000(1) C(49) 0.033(1) 0.024(1) 0.047(2) -0.008(1) 0.012(1) 0.006(1) C(50) 0.016(1) 0.037(1) 0.022(1) -0.0053(10) 0.0019(9) -0.001(1) C(51) 0.037(2) 0.035(2) 0.068(2) 0.008(1) 0.030(2) 0.024(2) C(52) 0.025(1) 0.030(1) 0.021(1) 0.0025(10) 0.0080(9) -0.0037(10) C(53) 0.019(1) 0.039(1) 0.022(1) -0.0027(10) 0.0070(9) 0.0005(10) C(54) 0.026(1) 0.071(2) 0.021(1) -0.005(1) 0.008(1) -0.008(1) C(55) 0.026(1) 0.094(2) 0.021(1) -0.014(1) 0.006(1) 0.005(1) C(56) 0.024(1) 0.080(2) 0.038(1) -0.005(1) 0.003(1) 0.035(1) C(57) 0.024(1) 0.045(2) 0.044(2) -0.005(1) 0.003(1) 0.024(1) C(58) 0.019(1) 0.021(1) 0.023(1) -0.0011(9) 0.0019(9) 0.0013(9) C(59) 0.027(1) 0.029(1) 0.022(1) -0.0094(10) 0.0081(9) -0.0027(9) C(60) 0.034(1) 0.043(2) 0.025(1) -0.013(1) 0.006(1) 0.001(1) C(61) 0.048(2) 0.058(2) 0.027(1) -0.028(1) 0.015(1) -0.013(1) C(62) 0.052(2) 0.057(2) 0.040(2) -0.031(1) 0.029(1) -0.028(1) C(63) 0.043(2) 0.031(1) 0.048(2) -0.008(1) 0.026(1) -0.014(1) C(64) 0.022(1) 0.022(1) 0.025(1) -0.0033(9) 0.0044(9) 0.0012(9) C(65) 0.032(1) 0.042(2) 0.029(1) -0.014(1) 0.014(1) -0.004(1) C(66) 0.034(2) 0.026(1) 0.042(2) -0.004(1) -0.002(1) 0.007(1) C(67) 0.020(1) 0.033(1) 0.030(1) 0.000(1) 0.0040(10) 0.001(1) C(68) 0.041(2) 0.029(2) 0.082(3) 0.002(1) 0.018(2) 0.019(2) #--------------------------------------------------------------------------- #-- _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu(1) O(1) 2.017(2) . . yes Cu(1) N(1) 2.064(2) . . yes Cu(1) N(2) 1.936(3) . . yes Cu(1) N(3) 1.964(3) . . yes Cu(2) O(2) 2.018(2) . . yes Cu(2) N(4) 2.073(3) . . yes Cu(2) N(5) 1.944(3) . . yes Cu(2) N(6) 1.968(3) . . yes Cu(3) O(3) 2.001(2) . . yes Cu(3) N(7) 2.072(3) . . yes Cu(3) N(8) 1.936(3) . . yes Cu(3) N(9) 1.938(3) . . yes Cu(4) O(4) 2.023(2) . . yes Cu(4) N(10) 2.074(3) . . yes Cu(4) N(11) 1.939(3) . . yes Cu(4) N(12) 1.963(3) . . yes Cl(1) O(5) 1.449(2) . . yes Cl(1) O(6) 1.428(3) . . yes Cl(1) O(7) 1.424(3) . . yes Cl(1) O(8) 1.428(3) . . yes Cl(2) O(9) 1.421(3) . . yes Cl(2) O(10) 1.426(3) . . yes Cl(2) O(11) 1.435(3) . . yes Cl(2) O(12) 1.437(3) . . yes Cl(3) O(13) 1.433(3) . . yes Cl(3) O(14) 1.440(3) . . yes Cl(3) O(15) 1.428(3) . . yes Cl(3) O(16) 1.437(3) . . yes Cl(4) O(17) 1.442(3) . . yes Cl(4) O(18) 1.430(3) . . yes Cl(4) O(19) 1.423(3) . . yes Cl(4) O(20) 1.418(3) . . yes Cl(5) O(21) 1.439(3) . . yes Cl(5) O(22) 1.400(3) . . yes Cl(5) O(23) 1.411(3) . . yes Cl(5) O(24) 1.442(3) . . yes Cl(6) O(25) 1.434(3) . . yes Cl(6) O(26) 1.419(3) . . yes Cl(6) O(27) 1.405(3) . . yes Cl(6) O(28) 1.417(4) . . yes Cl(7) O(29) 1.450(3) . . yes Cl(7) O(30) 1.418(3) . . yes Cl(7) O(31) 1.409(3) . . yes Cl(7) O(32) 1.452(3) . . yes Cl(8) O(33) 1.457(3) . . yes Cl(8) O(34) 1.415(3) . . yes Cl(8) O(35) 1.417(3) . . yes Cl(8) O(36) 1.431(3) . . yes O(1) C(17) 1.449(4) . . yes O(2) C(34) 1.431(5) . . yes O(3) C(51) 1.443(4) . . yes O(4) C(68) 1.460(5) . . yes N(1) C(1) 1.500(4) . . yes N(1) C(7) 1.503(4) . . yes N(1) C(13) 1.549(4) . . yes N(2) C(2) 1.334(4) . . yes N(2) C(6) 1.350(4) . . yes N(3) C(8) 1.354(4) . . yes N(3) C(12) 1.349(4) . . yes N(4) C(18) 1.496(4) . . yes N(4) C(24) 1.490(4) . . yes N(4) C(30) 1.549(4) . . yes N(5) C(19) 1.343(4) . . yes N(5) C(23) 1.344(4) . . yes N(6) C(25) 1.336(5) . . yes N(6) C(29) 1.360(4) . . yes N(7) C(35) 1.500(4) . . yes N(7) C(41) 1.498(4) . . yes N(7) C(47) 1.541(4) . . yes N(8) C(36) 1.319(4) . . yes N(8) C(40) 1.358(4) . . yes N(9) C(42) 1.338(5) . . yes N(9) C(46) 1.351(5) . . yes N(10) C(52) 1.506(4) . . yes N(10) C(58) 1.503(4) . . yes N(10) C(64) 1.551(4) . . yes N(11) C(53) 1.340(5) . . yes N(11) C(57) 1.363(4) . . yes N(12) C(59) 1.346(5) . . yes N(12) C(63) 1.344(4) . . yes C(1) C(2) 1.503(4) . . yes C(2) C(3) 1.383(4) . . yes C(3) C(4) 1.398(5) . . yes C(4) C(5) 1.373(5) . . yes C(5) C(6) 1.378(4) . . yes C(7) C(8) 1.505(4) . . yes C(8) C(9) 1.389(4) . . yes C(9) C(10) 1.374(5) . . yes C(10) C(11) 1.386(6) . . yes C(11) C(12) 1.377(5) . . yes C(13) C(14) 1.543(4) . . yes C(13) C(15) 1.518(4) . . yes C(13) C(16) 1.520(4) . . yes C(18) C(19) 1.500(4) . . yes C(19) C(20) 1.377(4) . . yes C(20) C(21) 1.378(5) . . yes C(21) C(22) 1.397(6) . . yes C(22) C(23) 1.383(5) . . yes C(24) C(25) 1.500(4) . . yes C(25) C(26) 1.393(4) . . yes C(26) C(27) 1.391(5) . . yes C(27) C(28) 1.396(6) . . yes C(28) C(29) 1.381(6) . . yes C(30) C(31) 1.537(4) . . yes C(30) C(32) 1.529(4) . . yes C(30) C(33) 1.536(5) . . yes C(35) C(36) 1.503(4) . . yes C(36) C(37) 1.408(4) . . yes C(37) C(38) 1.368(7) . . yes C(38) C(39) 1.370(7) . . yes C(39) C(40) 1.398(6) . . yes C(41) C(42) 1.508(5) . . yes C(42) C(43) 1.406(5) . . yes C(43) C(44) 1.382(7) . . yes C(44) C(45) 1.395(8) . . yes C(45) C(46) 1.365(6) . . yes C(47) C(48) 1.524(4) . . yes C(47) C(49) 1.542(5) . . yes C(47) C(50) 1.535(4) . . yes C(52) C(53) 1.506(4) . . yes C(53) C(54) 1.396(5) . . yes C(54) C(55) 1.391(6) . . yes C(55) C(56) 1.369(7) . . yes C(56) C(57) 1.363(7) . . yes C(58) C(59) 1.501(4) . . yes C(59) C(60) 1.393(5) . . yes C(60) C(61) 1.366(6) . . yes C(61) C(62) 1.382(7) . . yes C(62) C(63) 1.389(6) . . yes C(64) C(65) 1.532(5) . . yes C(64) C(66) 1.532(5) . . yes C(64) C(67) 1.525(4) . . yes #--------------------------------------------------------------------------- #-- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Cu(1) N(1) 179.68(10) . . . yes O(1) Cu(1) N(2) 96.0(1) . . . yes O(1) Cu(1) N(3) 94.9(1) . . . yes N(1) Cu(1) N(2) 84.01(10) . . . yes N(1) Cu(1) N(3) 85.1(1) . . . yes N(2) Cu(1) N(3) 167.8(1) . . . yes O(2) Cu(2) N(4) 175.9(1) . . . yes O(2) Cu(2) N(5) 94.4(1) . . . yes O(2) Cu(2) N(6) 94.9(1) . . . yes N(4) Cu(2) N(5) 85.3(1) . . . yes N(4) Cu(2) N(6) 84.6(1) . . . yes N(5) Cu(2) N(6) 165.3(1) . . . yes O(3) Cu(3) N(7) 178.84(10) . . . yes O(3) Cu(3) N(8) 95.6(1) . . . yes O(3) Cu(3) N(9) 94.5(1) . . . yes N(7) Cu(3) N(8) 84.9(1) . . . yes N(7) Cu(3) N(9) 84.8(1) . . . yes N(8) Cu(3) N(9) 167.2(1) . . . yes O(4) Cu(4) N(10) 173.4(1) . . . yes O(4) Cu(4) N(11) 95.6(1) . . . yes O(4) Cu(4) N(12) 93.7(1) . . . yes N(10) Cu(4) N(11) 85.7(1) . . . yes N(10) Cu(4) N(12) 84.0(1) . . . yes N(11) Cu(4) N(12) 166.8(1) . . . yes O(5) Cl(1) O(6) 108.7(2) . . . yes O(5) Cl(1) O(7) 109.3(2) . . . yes O(5) Cl(1) O(8) 108.2(2) . . . yes O(6) Cl(1) O(7) 110.6(2) . . . yes O(6) Cl(1) O(8) 110.1(2) . . . yes O(7) Cl(1) O(8) 109.9(2) . . . yes O(9) Cl(2) O(10) 108.9(2) . . . yes O(9) Cl(2) O(11) 109.8(3) . . . yes O(9) Cl(2) O(12) 109.2(2) . . . yes O(10) Cl(2) O(11) 109.6(2) . . . yes O(10) Cl(2) O(12) 110.7(2) . . . yes O(11) Cl(2) O(12) 108.7(2) . . . yes O(13) Cl(3) O(14) 109.1(2) . . . yes O(13) Cl(3) O(15) 109.1(2) . . . yes O(13) Cl(3) O(16) 109.4(2) . . . yes O(14) Cl(3) O(15) 110.4(2) . . . yes O(14) Cl(3) O(16) 109.8(2) . . . yes O(15) Cl(3) O(16) 109.1(2) . . . yes O(17) Cl(4) O(18) 107.9(2) . . . yes O(17) Cl(4) O(19) 111.1(2) . . . yes O(17) Cl(4) O(20) 109.1(2) . . . yes O(18) Cl(4) O(19) 108.0(2) . . . yes O(18) Cl(4) O(20) 109.0(2) . . . yes O(19) Cl(4) O(20) 111.6(2) . . . yes O(21) Cl(5) O(22) 111.4(3) . . . yes O(21) Cl(5) O(23) 109.3(2) . . . yes O(21) Cl(5) O(24) 107.5(2) . . . yes O(22) Cl(5) O(23) 109.6(2) . . . yes O(22) Cl(5) O(24) 110.4(2) . . . yes O(23) Cl(5) O(24) 108.6(2) . . . yes O(25) Cl(6) O(26) 108.9(2) . . . yes O(25) Cl(6) O(27) 112.0(3) . . . yes O(25) Cl(6) O(28) 111.6(2) . . . yes O(26) Cl(6) O(27) 109.8(3) . . . yes O(26) Cl(6) O(28) 104.0(3) . . . yes O(27) Cl(6) O(28) 110.2(3) . . . yes O(29) Cl(7) O(30) 109.8(3) . . . yes O(29) Cl(7) O(31) 106.5(2) . . . yes O(29) Cl(7) O(32) 106.0(2) . . . yes O(30) Cl(7) O(31) 111.5(2) . . . yes O(30) Cl(7) O(32) 111.9(2) . . . yes O(31) Cl(7) O(32) 110.9(2) . . . yes O(33) Cl(8) O(34) 109.1(2) . . . yes O(33) Cl(8) O(35) 108.5(2) . . . yes O(33) Cl(8) O(36) 109.9(2) . . . yes O(34) Cl(8) O(35) 111.1(3) . . . yes O(34) Cl(8) O(36) 108.4(2) . . . yes O(35) Cl(8) O(36) 109.8(2) . . . yes Cu(1) O(1) C(17) 127.0(2) . . . yes Cu(2) O(2) C(34) 127.0(2) . . . yes Cu(3) O(3) C(51) 124.9(2) . . . yes Cu(4) O(4) C(68) 127.6(2) . . . yes Cu(1) N(1) C(1) 102.8(2) . . . yes Cu(1) N(1) C(7) 102.3(2) . . . yes Cu(1) N(1) C(13) 116.3(2) . . . yes C(1) N(1) C(7) 111.8(2) . . . yes C(1) N(1) C(13) 111.5(2) . . . yes C(7) N(1) C(13) 111.7(2) . . . yes Cu(1) N(2) C(2) 114.5(2) . . . yes Cu(1) N(2) C(6) 126.7(2) . . . yes C(2) N(2) C(6) 118.8(3) . . . yes Cu(1) N(3) C(8) 112.5(2) . . . yes Cu(1) N(3) C(12) 128.2(2) . . . yes C(8) N(3) C(12) 119.2(3) . . . yes Cu(2) N(4) C(18) 102.8(2) . . . yes Cu(2) N(4) C(24) 102.6(2) . . . yes Cu(2) N(4) C(30) 117.0(2) . . . yes C(18) N(4) C(24) 111.4(2) . . . yes C(18) N(4) C(30) 110.8(2) . . . yes C(24) N(4) C(30) 111.6(2) . . . yes Cu(2) N(5) C(19) 113.3(2) . . . yes Cu(2) N(5) C(23) 128.0(2) . . . yes C(19) N(5) C(23) 118.8(3) . . . yes Cu(2) N(6) C(25) 112.9(2) . . . yes Cu(2) N(6) C(29) 127.0(3) . . . yes C(25) N(6) C(29) 120.1(3) . . . yes Cu(3) N(7) C(35) 100.9(2) . . . yes Cu(3) N(7) C(41) 103.0(2) . . . yes Cu(3) N(7) C(47) 116.0(2) . . . yes C(35) N(7) C(41) 112.2(2) . . . yes C(35) N(7) C(47) 112.8(2) . . . yes C(41) N(7) C(47) 111.2(2) . . . yes Cu(3) N(8) C(36) 113.6(2) . . . yes Cu(3) N(8) C(40) 126.5(3) . . . yes C(36) N(8) C(40) 119.9(3) . . . yes Cu(3) N(9) C(42) 114.1(2) . . . yes Cu(3) N(9) C(46) 126.1(3) . . . yes C(42) N(9) C(46) 119.8(3) . . . yes Cu(4) N(10) C(52) 101.8(2) . . . yes Cu(4) N(10) C(58) 102.3(2) . . . yes Cu(4) N(10) C(64) 118.9(2) . . . yes C(52) N(10) C(58) 110.1(2) . . . yes C(52) N(10) C(64) 111.6(2) . . . yes C(58) N(10) C(64) 111.3(2) . . . yes Cu(4) N(11) C(53) 112.9(2) . . . yes Cu(4) N(11) C(57) 127.0(3) . . . yes C(53) N(11) C(57) 120.1(3) . . . yes Cu(4) N(12) C(59) 113.4(2) . . . yes Cu(4) N(12) C(63) 127.7(3) . . . yes C(59) N(12) C(63) 119.0(3) . . . yes N(1) C(1) C(2) 110.5(2) . . . yes N(2) C(2) C(1) 115.2(3) . . . yes N(2) C(2) C(3) 122.3(3) . . . yes C(1) C(2) C(3) 122.5(3) . . . yes C(2) C(3) C(4) 118.6(3) . . . yes C(3) C(4) C(5) 118.9(3) . . . yes C(4) C(5) C(6) 119.4(3) . . . yes N(2) C(6) C(5) 122.0(3) . . . yes N(1) C(7) C(8) 111.4(2) . . . yes N(3) C(8) C(7) 115.7(3) . . . yes N(3) C(8) C(9) 120.9(3) . . . yes C(7) C(8) C(9) 123.4(3) . . . yes C(8) C(9) C(10) 119.4(3) . . . yes C(9) C(10) C(11) 119.9(3) . . . yes C(10) C(11) C(12) 118.4(3) . . . yes N(3) C(12) C(11) 122.3(3) . . . yes N(1) C(13) C(14) 111.4(3) . . . yes N(1) C(13) C(15) 108.8(2) . . . yes N(1) C(13) C(16) 110.1(2) . . . yes C(14) C(13) C(15) 108.9(3) . . . yes C(14) C(13) C(16) 108.8(3) . . . yes C(15) C(13) C(16) 108.8(3) . . . yes N(4) C(18) C(19) 111.9(2) . . . yes N(5) C(19) C(18) 116.4(3) . . . yes N(5) C(19) C(20) 121.9(3) . . . yes C(18) C(19) C(20) 121.6(3) . . . yes C(19) C(20) C(21) 119.9(3) . . . yes C(20) C(21) C(22) 118.4(3) . . . yes C(21) C(22) C(23) 118.7(3) . . . yes N(5) C(23) C(22) 122.3(3) . . . yes N(4) C(24) C(25) 111.7(3) . . . yes N(6) C(25) C(24) 116.2(3) . . . yes N(6) C(25) C(26) 121.4(3) . . . yes C(24) C(25) C(26) 122.4(3) . . . yes C(25) C(26) C(27) 119.1(4) . . . yes C(26) C(27) C(28) 118.9(3) . . . yes C(27) C(28) C(29) 119.4(3) . . . yes N(6) C(29) C(28) 121.1(4) . . . yes N(4) C(30) C(31) 111.6(3) . . . yes N(4) C(30) C(32) 109.3(2) . . . yes N(4) C(30) C(33) 108.7(2) . . . yes C(31) C(30) C(32) 108.6(3) . . . yes C(31) C(30) C(33) 108.5(3) . . . yes C(32) C(30) C(33) 110.1(3) . . . yes N(7) C(35) C(36) 110.9(2) . . . yes N(8) C(36) C(35) 115.7(3) . . . yes N(8) C(36) C(37) 122.3(3) . . . yes C(35) C(36) C(37) 122.0(3) . . . yes C(36) C(37) C(38) 117.8(4) . . . yes C(37) C(38) C(39) 120.6(4) . . . yes C(38) C(39) C(40) 119.1(4) . . . yes N(8) C(40) C(39) 120.3(4) . . . yes N(7) C(41) C(42) 111.2(3) . . . yes N(9) C(42) C(41) 115.8(3) . . . yes N(9) C(42) C(43) 121.2(4) . . . yes C(41) C(42) C(43) 122.9(4) . . . yes C(42) C(43) C(44) 117.7(4) . . . yes C(43) C(44) C(45) 120.9(4) . . . yes C(44) C(45) C(46) 117.6(4) . . . yes N(9) C(46) C(45) 122.7(4) . . . yes N(7) C(47) C(48) 109.8(2) . . . yes N(7) C(47) C(49) 111.5(3) . . . yes N(7) C(47) C(50) 109.3(2) . . . yes C(48) C(47) C(49) 109.2(3) . . . yes C(48) C(47) C(50) 108.1(3) . . . yes C(49) C(47) C(50) 108.9(3) . . . yes N(10) C(52) C(53) 111.5(3) . . . yes N(11) C(53) C(52) 116.5(3) . . . yes N(11) C(53) C(54) 120.7(3) . . . yes C(52) C(53) C(54) 122.7(3) . . . yes C(53) C(54) C(55) 118.6(4) . . . yes C(54) C(55) C(56) 119.7(4) . . . yes C(55) C(56) C(57) 119.9(4) . . . yes N(11) C(57) C(56) 121.0(4) . . . yes N(10) C(58) C(59) 111.0(3) . . . yes N(12) C(59) C(58) 115.6(3) . . . yes N(12) C(59) C(60) 122.3(3) . . . yes C(58) C(59) C(60) 122.1(3) . . . yes C(59) C(60) C(61) 118.7(4) . . . yes C(60) C(61) C(62) 119.3(4) . . . yes C(61) C(62) C(63) 119.9(4) . . . yes N(12) C(63) C(62) 120.9(4) . . . yes N(10) C(64) C(65) 109.3(2) . . . yes N(10) C(64) C(66) 112.1(3) . . . yes N(10) C(64) C(67) 108.0(2) . . . yes C(65) C(64) C(66) 108.8(3) . . . yes C(65) C(64) C(67) 109.7(3) . . . yes C(66) C(64) C(67) 108.9(3) . . . yes #--------------------------------------------------------------------------- #-- 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 Cu(1) N(1) C(1) C(2) -37.0(3) . . . . yes Cu(1) N(1) C(7) C(8) 37.3(3) . . . . yes Cu(1) N(1) C(13) C(14) -174.2(2) . . . . yes Cu(1) N(1) C(13) C(15) -54.1(3) . . . . yes Cu(1) N(1) C(13) C(16) 65.0(3) . . . . yes Cu(1) N(2) C(2) C(1) -1.4(3) . . . . yes Cu(1) N(2) C(2) C(3) 178.7(2) . . . . yes Cu(1) N(2) C(6) C(5) -178.7(2) . . . . yes Cu(1) N(3) C(8) C(7) 2.8(3) . . . . yes Cu(1) N(3) C(8) C(9) -178.0(2) . . . . yes Cu(1) N(3) C(12) C(11) 176.8(3) . . . . yes Cu(2) N(4) C(18) C(19) -33.1(3) . . . . yes Cu(2) N(4) C(24) C(25) 35.9(3) . . . . yes Cu(2) N(4) C(30) C(31) 179.3(2) . . . . yes Cu(2) N(4) C(30) C(32) -60.6(3) . . . . yes Cu(2) N(4) C(30) C(33) 59.6(3) . . . . yes Cu(2) N(5) C(19) C(18) -1.8(3) . . . . yes Cu(2) N(5) C(19) C(20) -178.9(3) . . . . yes Cu(2) N(5) C(23) C(22) 179.6(3) . . . . yes Cu(2) N(6) C(25) C(24) 3.1(4) . . . . yes Cu(2) N(6) C(25) C(26) -178.2(3) . . . . yes Cu(2) N(6) C(29) C(28) 179.9(3) . . . . yes Cu(3) N(7) C(35) C(36) 38.2(3) . . . . yes Cu(3) N(7) C(41) C(42) -34.2(3) . . . . yes Cu(3) N(7) C(47) C(48) 64.6(3) . . . . yes Cu(3) N(7) C(47) C(49) -174.2(2) . . . . yes Cu(3) N(7) C(47) C(50) -53.8(3) . . . . yes Cu(3) N(8) C(36) C(35) 3.6(3) . . . . yes Cu(3) N(8) C(36) C(37) -176.7(3) . . . . yes Cu(3) N(8) C(40) C(39) 176.5(3) . . . . yes Cu(3) N(9) C(42) C(41) -2.2(4) . . . . yes Cu(3) N(9) C(42) C(43) 179.6(3) . . . . yes Cu(3) N(9) C(46) C(45) 179.8(3) . . . . yes Cu(4) N(10) C(52) C(53) 34.8(3) . . . . yes Cu(4) N(10) C(58) C(59) -38.0(3) . . . . yes Cu(4) N(10) C(64) C(65) 59.4(3) . . . . yes Cu(4) N(10) C(64) C(66) -179.9(2) . . . . yes Cu(4) N(10) C(64) C(67) -59.9(3) . . . . yes Cu(4) N(11) C(53) C(52) 2.2(4) . . . . yes Cu(4) N(11) C(53) C(54) 179.0(3) . . . . yes Cu(4) N(11) C(57) C(56) -178.1(3) . . . . yes Cu(4) N(12) C(59) C(58) -0.5(4) . . . . yes Cu(4) N(12) C(59) C(60) -179.9(3) . . . . yes Cu(4) N(12) C(63) C(62) -177.9(3) . . . . yes O(1) Cu(1) N(1) C(1) 113(17) . . . . yes O(1) Cu(1) N(1) C(7) -130(17) . . . . yes O(1) Cu(1) N(1) C(13) -8(17) . . . . yes O(1) Cu(1) N(2) C(2) 163.4(2) . . . . yes O(1) Cu(1) N(2) C(6) -17.8(3) . . . . yes O(1) Cu(1) N(3) C(8) -164.5(2) . . . . yes O(1) Cu(1) N(3) C(12) 17.8(3) . . . . yes O(2) Cu(2) N(4) C(18) -60(1) . . . . yes O(2) Cu(2) N(4) C(24) 55(1) . . . . yes O(2) Cu(2) N(4) C(30) 177(1) . . . . yes O(2) Cu(2) N(5) C(19) 161.4(2) . . . . yes O(2) Cu(2) N(5) C(23) -17.2(3) . . . . yes O(2) Cu(2) N(6) C(25) -161.2(2) . . . . yes O(2) Cu(2) N(6) C(29) 20.1(3) . . . . yes O(3) Cu(3) N(7) C(35) 87(5) . . . . yes O(3) Cu(3) N(7) C(41) -28(5) . . . . yes O(3) Cu(3) N(7) C(47) -150(5) . . . . yes O(3) Cu(3) N(8) C(36) -163.1(2) . . . . yes O(3) Cu(3) N(8) C(40) 20.4(3) . . . . yes O(3) Cu(3) N(9) C(42) 164.2(2) . . . . yes O(3) Cu(3) N(9) C(46) -16.1(3) . . . . yes O(4) Cu(4) N(10) C(52) 74(1) . . . . yes O(4) Cu(4) N(10) C(58) -39(1) . . . . yes O(4) Cu(4) N(10) C(64) -162.6(10) . . . . yes O(4) Cu(4) N(11) C(53) -158.1(2) . . . . yes O(4) Cu(4) N(11) C(57) 21.9(3) . . . . yes O(4) Cu(4) N(12) C(59) 155.8(2) . . . . yes O(4) Cu(4) N(12) C(63) -25.3(3) . . . . yes N(1) Cu(1) O(1) C(17) 168(17) . . . . yes N(1) Cu(1) N(2) C(2) -16.9(2) . . . . yes N(1) Cu(1) N(2) C(6) 161.9(3) . . . . yes N(1) Cu(1) N(3) C(8) 15.8(2) . . . . yes N(1) Cu(1) N(3) C(12) -161.9(3) . . . . yes N(1) C(1) C(2) N(2) 27.8(4) . . . . yes N(1) C(1) C(2) C(3) -152.4(3) . . . . yes N(1) C(7) C(8) N(3) -29.0(4) . . . . yes N(1) C(7) C(8) C(9) 151.9(3) . . . . yes N(2) Cu(1) O(1) C(17) -107.5(3) . . . . yes N(2) Cu(1) N(1) C(1) 29.4(2) . . . . yes N(2) Cu(1) N(1) C(7) 145.4(2) . . . . yes N(2) Cu(1) N(1) C(13) -92.7(2) . . . . yes N(2) Cu(1) N(3) C(8) -11.9(6) . . . . yes N(2) Cu(1) N(3) C(12) 170.4(4) . . . . yes N(2) C(2) C(3) C(4) -0.3(5) . . . . yes N(2) C(6) C(5) C(4) 0.6(5) . . . . yes N(3) Cu(1) O(1) C(17) 66.9(3) . . . . yes N(3) Cu(1) N(1) C(1) -144.9(2) . . . . yes N(3) Cu(1) N(1) C(7) -28.9(2) . . . . yes N(3) Cu(1) N(1) C(13) 93.0(2) . . . . yes N(3) Cu(1) N(2) C(2) 10.9(6) . . . . yes N(3) Cu(1) N(2) C(6) -170.4(4) . . . . yes N(3) C(8) C(9) C(10) 0.9(5) . . . . yes N(3) C(12) C(11) C(10) 0.6(5) . . . . yes N(4) Cu(2) O(2) C(34) -15(1) . . . . yes N(4) Cu(2) N(5) C(19) -14.6(2) . . . . yes N(4) Cu(2) N(5) C(23) 166.8(3) . . . . yes N(4) Cu(2) N(6) C(25) 14.8(2) . . . . yes N(4) Cu(2) N(6) C(29) -163.9(3) . . . . yes N(4) C(18) C(19) N(5) 25.5(4) . . . . yes N(4) C(18) C(19) C(20) -157.5(3) . . . . yes N(4) C(24) C(25) N(6) -28.3(4) . . . . yes N(4) C(24) C(25) C(26) 153.0(3) . . . . yes N(5) Cu(2) O(2) C(34) -101.2(3) . . . . yes N(5) Cu(2) N(4) C(18) 26.0(2) . . . . yes N(5) Cu(2) N(4) C(24) 141.8(2) . . . . yes N(5) Cu(2) N(4) C(30) -95.6(2) . . . . yes N(5) Cu(2) N(6) C(25) -31.9(6) . . . . yes N(5) Cu(2) N(6) C(29) 149.4(4) . . . . yes N(5) C(19) C(20) C(21) -0.5(5) . . . . yes N(5) C(23) C(22) C(21) -1.3(6) . . . . yes N(6) Cu(2) O(2) C(34) 67.5(3) . . . . yes N(6) Cu(2) N(4) C(18) -143.4(2) . . . . yes N(6) Cu(2) N(4) C(24) -27.6(2) . . . . yes N(6) Cu(2) N(4) C(30) 95.0(2) . . . . yes N(6) Cu(2) N(5) C(19) 32.1(6) . . . . yes N(6) Cu(2) N(5) C(23) -146.6(4) . . . . yes N(6) C(25) C(26) C(27) -1.8(5) . . . . yes N(6) C(29) C(28) C(27) -2.0(6) . . . . yes N(7) Cu(3) O(3) C(51) -44(5) . . . . yes N(7) Cu(3) N(8) C(36) 15.9(2) . . . . yes N(7) Cu(3) N(8) C(40) -160.6(3) . . . . yes N(7) Cu(3) N(9) C(42) -14.9(2) . . . . yes N(7) Cu(3) N(9) C(46) 164.9(3) . . . . yes N(7) C(35) C(36) N(8) -30.7(4) . . . . yes N(7) C(35) C(36) C(37) 149.6(3) . . . . yes N(7) C(41) C(42) N(9) 26.4(4) . . . . yes N(7) C(41) C(42) C(43) -155.4(3) . . . . yes N(8) Cu(3) O(3) C(51) 72.3(3) . . . . yes N(8) Cu(3) N(7) C(35) -29.5(2) . . . . yes N(8) Cu(3) N(7) C(41) -145.5(2) . . . . yes N(8) Cu(3) N(7) C(47) 92.7(2) . . . . yes N(8) Cu(3) N(9) C(42) 21.9(6) . . . . yes N(8) Cu(3) N(9) C(46) -158.3(5) . . . . yes N(8) C(36) C(37) C(38) 0.0(5) . . . . yes N(8) C(40) C(39) C(38) -0.4(6) . . . . yes N(9) Cu(3) O(3) C(51) -99.9(3) . . . . yes N(9) Cu(3) N(7) C(35) 142.9(2) . . . . yes N(9) Cu(3) N(7) C(41) 26.9(2) . . . . yes N(9) Cu(3) N(7) C(47) -94.9(2) . . . . yes N(9) Cu(3) N(8) C(36) -20.9(7) . . . . yes N(9) Cu(3) N(8) C(40) 162.6(5) . . . . yes N(9) C(42) C(43) C(44) 0.4(5) . . . . yes N(9) C(46) C(45) C(44) 0.8(6) . . . . yes N(10) Cu(4) O(4) C(68) -42(1) . . . . yes N(10) Cu(4) N(11) C(53) 15.4(2) . . . . yes N(10) Cu(4) N(11) C(57) -164.6(3) . . . . yes N(10) Cu(4) N(12) C(59) -17.9(2) . . . . yes N(10) Cu(4) N(12) C(63) 161.0(3) . . . . yes N(10) C(52) C(53) N(11) -27.1(4) . . . . yes N(10) C(52) C(53) C(54) 156.1(3) . . . . yes N(10) C(58) C(59) N(12) 27.9(4) . . . . yes N(10) C(58) C(59) C(60) -152.7(3) . . . . yes N(11) Cu(4) O(4) C(68) 59.1(4) . . . . yes N(11) Cu(4) N(10) C(52) -27.4(2) . . . . yes N(11) Cu(4) N(10) C(58) -141.4(2) . . . . yes N(11) Cu(4) N(10) C(64) 95.6(2) . . . . yes N(11) Cu(4) N(12) C(59) 21.1(6) . . . . yes N(11) Cu(4) N(12) C(63) -160.0(4) . . . . yes N(11) C(53) C(54) C(55) -0.1(5) . . . . yes N(11) C(57) C(56) C(55) -1.7(6) . . . . yes N(12) Cu(4) O(4) C(68) -111.5(3) . . . . yes N(12) Cu(4) N(10) C(52) 144.2(2) . . . . yes N(12) Cu(4) N(10) C(58) 30.3(2) . . . . yes N(12) Cu(4) N(10) C(64) -92.7(2) . . . . yes N(12) Cu(4) N(11) C(53) -23.6(6) . . . . yes N(12) Cu(4) N(11) C(57) 156.4(5) . . . . yes N(12) C(59) C(60) C(61) -2.1(5) . . . . yes N(12) C(63) C(62) C(61) -2.0(6) . . . . yes C(1) N(1) C(7) C(8) 146.6(2) . . . . yes C(1) N(1) C(13) C(14) 68.4(3) . . . . yes C(1) N(1) C(13) C(15) -171.5(2) . . . . yes C(1) N(1) C(13) C(16) -52.4(3) . . . . yes C(1) C(2) N(2) C(6) 179.7(3) . . . . yes C(1) C(2) C(3) C(4) 179.8(3) . . . . yes C(2) N(2) C(6) C(5) 0.0(5) . . . . yes C(2) C(1) N(1) C(7) -146.0(2) . . . . yes C(2) C(1) N(1) C(13) 88.3(3) . . . . yes C(2) C(3) C(4) C(5) 1.0(5) . . . . yes C(3) C(2) N(2) C(6) -0.1(5) . . . . yes C(3) C(4) C(5) C(6) -1.1(5) . . . . yes C(7) N(1) C(13) C(14) -57.4(3) . . . . yes C(7) N(1) C(13) C(15) 62.7(3) . . . . yes C(7) N(1) C(13) C(16) -178.2(2) . . . . yes C(7) C(8) N(3) C(12) -179.3(3) . . . . yes C(7) C(8) C(9) C(10) -179.9(3) . . . . yes C(8) N(3) C(12) C(11) -0.7(5) . . . . yes C(8) C(7) N(1) C(13) -87.8(3) . . . . yes C(8) C(9) C(10) C(11) -1.0(5) . . . . yes C(9) C(8) N(3) C(12) -0.1(4) . . . . yes C(9) C(10) C(11) C(12) 0.2(5) . . . . yes C(18) N(4) C(24) C(25) 145.3(3) . . . . yes C(18) N(4) C(30) C(31) 61.9(3) . . . . yes C(18) N(4) C(30) C(32) -178.0(3) . . . . yes C(18) N(4) C(30) C(33) -57.8(3) . . . . yes C(18) C(19) N(5) C(23) 176.9(3) . . . . yes C(18) C(19) C(20) C(21) -177.4(3) . . . . yes C(19) N(5) C(23) C(22) 1.1(5) . . . . yes C(19) C(18) N(4) C(24) -142.3(3) . . . . yes C(19) C(18) N(4) C(30) 92.7(3) . . . . yes C(19) C(20) C(21) C(22) 0.2(5) . . . . yes C(20) C(19) N(5) C(23) -0.1(5) . . . . yes C(20) C(21) C(22) C(23) 0.6(6) . . . . yes C(24) N(4) C(30) C(31) -63.0(3) . . . . yes C(24) N(4) C(30) C(32) 57.2(3) . . . . yes C(24) N(4) C(30) C(33) 177.4(3) . . . . yes C(24) C(25) N(6) C(29) -178.1(3) . . . . yes C(24) C(25) C(26) C(27) 176.9(3) . . . . yes C(25) N(6) C(29) C(28) 1.3(5) . . . . yes C(25) C(24) N(4) C(30) -90.2(3) . . . . yes C(25) C(26) C(27) C(28) 1.0(6) . . . . yes C(26) C(25) N(6) C(29) 0.6(5) . . . . yes C(26) C(27) C(28) C(29) 0.8(6) . . . . yes C(35) N(7) C(41) C(42) -141.9(3) . . . . yes C(35) N(7) C(47) C(48) -179.7(2) . . . . yes C(35) N(7) C(47) C(49) -58.5(3) . . . . yes C(35) N(7) C(47) C(50) 62.0(3) . . . . yes C(35) C(36) N(8) C(40) -179.6(3) . . . . yes C(35) C(36) C(37) C(38) 179.6(3) . . . . yes C(36) N(8) C(40) C(39) 0.2(5) . . . . yes C(36) C(35) N(7) C(41) 147.3(3) . . . . yes C(36) C(35) N(7) C(47) -86.2(3) . . . . yes C(36) C(37) C(38) C(39) -0.2(6) . . . . yes C(37) C(36) N(8) C(40) 0.0(5) . . . . yes C(37) C(38) C(39) C(40) 0.4(6) . . . . yes C(41) N(7) C(47) C(48) -52.6(3) . . . . yes C(41) N(7) C(47) C(49) 68.6(3) . . . . yes C(41) N(7) C(47) C(50) -171.0(3) . . . . yes C(41) C(42) N(9) C(46) 178.1(3) . . . . yes C(41) C(42) C(43) C(44) -177.7(3) . . . . yes C(42) N(9) C(46) C(45) -0.4(5) . . . . yes C(42) C(41) N(7) C(47) 90.7(3) . . . . yes C(42) C(43) C(44) C(45) 0.0(6) . . . . yes C(43) C(42) N(9) C(46) -0.2(5) . . . . yes C(43) C(44) C(45) C(46) -0.6(6) . . . . yes C(52) N(10) C(58) C(59) -145.7(3) . . . . yes C(52) N(10) C(64) C(65) 177.5(3) . . . . yes C(52) N(10) C(64) C(66) -61.8(3) . . . . yes C(52) N(10) C(64) C(67) 58.1(3) . . . . yes C(52) C(53) N(11) C(57) -177.8(3) . . . . yes C(52) C(53) C(54) C(55) 176.5(3) . . . . yes C(53) N(11) C(57) C(56) 1.9(5) . . . . yes C(53) C(52) N(10) C(58) 142.8(3) . . . . yes C(53) C(52) N(10) C(64) -93.1(3) . . . . yes C(53) C(54) C(55) C(56) 0.3(6) . . . . yes C(54) C(53) N(11) C(57) -1.0(5) . . . . yes C(54) C(55) C(56) C(57) 0.6(6) . . . . yes C(58) N(10) C(64) C(65) -59.1(3) . . . . yes C(58) N(10) C(64) C(66) 61.6(3) . . . . yes C(58) N(10) C(64) C(67) -178.4(3) . . . . yes C(58) C(59) N(12) C(63) -179.5(3) . . . . yes C(58) C(59) C(60) C(61) 178.6(3) . . . . yes C(59) N(12) C(63) C(62) 0.9(5) . . . . yes C(59) C(58) N(10) C(64) 90.0(3) . . . . yes C(59) C(60) C(61) C(62) 0.9(5) . . . . yes C(60) C(59) N(12) C(63) 1.1(5) . . . . yes C(60) C(61) C(62) C(63) 1.0(6) . . . . yes C(60) C(61) C(62) C(63) 1.0(6) . . . . yes data_CuTpaMeCN _database_code_CSD 215141 _audit_creation_date 2003-07-05 _audit_creation_method 'by CrystalStructure v3.51' _audit_update_record ? #=========================================================================== #== # CHEMICAL DATA _chemical_formula_sum 'C44 H48 Cl4 Cu2 N12 O16 ' _chemical_formula_moiety 'C44 H48 Cl4 Cu2 N12 O16 ' _chemical_formula_weight 1269.84 _chemical_melting_point ? #=========================================================================== #== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 #--------------------------------------------------------------------------- #-- _cell_length_a 14.533(3) _cell_length_b 10.839(3) _cell_length_c 34.456(8) _cell_angle_alpha 90 _cell_angle_beta 92.080(4) _cell_angle_gamma 90 _cell_volume 5424.1(22) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9797 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #--------------------------------------------------------------------------- #-- _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2600.00 _exptl_absorpt_coefficient_mu 1.059 _exptl_absorpt_correction_type none #=========================================================================== #== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 11947 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9127 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9127 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 #=========================================================================== #== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11948 _reflns_number_gt 6587 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.1350 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6675 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.9000\s^2^(Fo) + 0.0000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0200 _refine_diff_density_max 0.65 _refine_diff_density_min -0.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #=========================================================================== #== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu(1) Cu -0.13150(5) 0.34786(7) 0.91644(2) 0.0265(2) Uani 1.00 1 d . . . Cu(2) Cu 0.37298(5) 0.18973(6) 0.83773(2) 0.0272(2) Uani 1.00 1 d . . . Cl(1) Cl -0.13983(10) 0.8090(2) 0.95692(4) 0.0363(4) Uani 1.00 1 d . . . Cl(2) Cl 0.14606(10) 0.7476(2) 0.79866(4) 0.0363(4) Uani 1.00 1 d . . . Cl(3) Cl 0.37699(12) 0.7689(2) 0.95590(6) 0.0477(5) Uani 1.00 1 d . . . Cl(4) Cl 0.34795(11) 0.2987(2) 0.69914(4) 0.0387(4) Uani 1.00 1 d . . . O(1) O -0.1741(4) 0.6852(4) 0.9560(2) 0.061(2) Uani 1.00 1 d . . . O(2) O -0.0863(3) 0.8277(4) 0.99256(13) 0.051(2) Uani 1.00 1 d . . . O(3) O -0.0819(3) 0.8298(4) 0.92460(13) 0.048(1) Uani 1.00 1 d . . . O(4) O -0.2140(3) 0.8955(5) 0.9557(2) 0.061(2) Uani 1.00 1 d . . . O(5) O 0.0615(3) 0.6829(5) 0.8024(2) 0.059(2) Uani 1.00 1 d . . . O(6) O 0.1792(4) 0.7909(6) 0.8355(2) 0.074(2) Uani 1.00 1 d . . . O(7) O 0.2140(3) 0.6652(4) 0.78379(13) 0.047(1) Uani 1.00 1 d . . . O(8) O 0.1323(3) 0.8486(4) 0.7720(2) 0.055(2) Uani 1.00 1 d . . . O(9) O 0.3827(3) 0.6377(4) 0.9564(2) 0.067(2) Uani 1.00 1 d . . . O(10) O 0.3368(4) 0.8140(5) 0.9896(2) 0.067(2) Uani 1.00 1 d . . . O(11) O 0.3105(5) 0.8017(6) 0.9241(2) 0.088(2) Uani 1.00 1 d . . . O(12) O 0.4599(4) 0.8249(5) 0.9480(3) 0.126(3) Uani 1.00 1 d . . . O(13) O 0.2611(3) 0.2452(5) 0.6857(2) 0.059(2) Uani 1.00 1 d . . . O(14) O 0.3300(4) 0.3884(5) 0.7281(1) 0.061(2) Uani 1.00 1 d . . . O(15) O 0.4078(4) 0.2053(5) 0.7142(2) 0.071(2) Uani 1.00 1 d . . . O(16) O 0.3906(3) 0.3583(5) 0.6671(1) 0.053(2) Uani 1.00 1 d . . . N(1) N -0.1294(3) 0.4467(4) 0.86722(13) 0.0251(13) Uani 1.00 1 d . . . N(2) N -0.2563(3) 0.4340(4) 0.92167(13) 0.0269(13) Uani 1.00 1 d . . . N(3) N -0.1363(3) 0.2041(4) 0.87798(13) 0.0262(13) Uani 1.00 1 d . . . N(4) N -0.0159(3) 0.4463(4) 0.9295(1) 0.0288(13) Uani 1.00 1 d . . . N(5) N -0.1309(3) 0.2467(5) 0.9636(1) 0.034(2) Uani 1.00 1 d . . . N(6) N 0.3656(3) 0.3751(4) 0.84314(13) 0.0247(13) Uani 1.00 1 d . . . N(7) N 0.2483(3) 0.2151(4) 0.80706(13) 0.0273(13) Uani 1.00 1 d . . . N(8) N 0.3625(3) 0.1969(4) 0.89664(13) 0.0263(13) Uani 1.00 1 d . . . N(9) N 0.4852(3) 0.2295(4) 0.80689(13) 0.0264(13) Uani 1.00 1 d . . . N(10) N 0.3816(3) 0.0081(5) 0.8347(2) 0.035(2) Uani 1.00 1 d . . . N(11) N 0.6069(5) 0.2352(6) 0.8846(2) 0.063(2) Uani 1.00 1 d . . . N(12) N 0.1111(4) 0.2436(7) 0.8859(2) 0.064(2) Uani 1.00 1 d . . . C(1) C -0.2268(4) 0.4719(6) 0.8549(2) 0.031(2) Uani 1.00 1 d . . . C(2) C -0.2807(4) 0.4979(5) 0.8896(2) 0.028(2) Uani 1.00 1 d . . . C(3) C -0.3562(4) 0.5764(6) 0.8889(2) 0.035(2) Uani 1.00 1 d . . . C(4) C -0.4091(4) 0.5846(6) 0.9211(2) 0.040(2) Uani 1.00 1 d . . . C(5) C -0.3873(4) 0.5144(6) 0.9530(2) 0.040(2) Uani 1.00 1 d . . . C(6) C -0.3082(4) 0.4396(6) 0.9523(2) 0.033(2) Uani 1.00 1 d . . . C(7) C -0.0843(4) 0.3688(5) 0.8380(2) 0.031(2) Uani 1.00 1 d . . . C(8) C -0.1158(4) 0.2372(5) 0.8413(2) 0.028(2) Uani 1.00 1 d . . . C(9) C -0.1224(4) 0.1591(6) 0.8105(2) 0.039(2) Uani 1.00 1 d . . . C(10) C -0.1514(5) 0.0392(6) 0.8170(2) 0.043(2) Uani 1.00 1 d . . . C(11) C -0.1713(4) 0.0023(7) 0.8538(2) 0.044(2) Uani 1.00 1 d . . . C(12) C -0.1634(4) 0.0896(6) 0.8839(2) 0.034(2) Uani 1.00 1 d . . . C(13) C -0.0787(4) 0.5612(5) 0.8759(2) 0.031(2) Uani 1.00 1 d . . . C(14) C -0.0004(4) 0.5348(5) 0.9041(2) 0.031(2) Uani 1.00 1 d . . . C(15) C 0.0817(4) 0.6020(6) 0.9049(2) 0.041(2) Uani 1.00 1 d . . . C(16) C 0.1465(5) 0.5750(6) 0.9339(2) 0.048(2) Uani 1.00 1 d . . . C(17) C 0.1305(4) 0.4848(6) 0.9608(2) 0.045(2) Uani 1.00 1 d . . . C(18) C 0.0483(4) 0.4203(6) 0.9572(2) 0.038(2) Uani 1.00 1 d . . . C(19) C -0.1272(4) 0.1874(6) 0.9905(2) 0.032(2) Uani 1.00 1 d . . . C(20) C -0.1214(4) 0.1091(6) 1.0248(2) 0.037(2) Uani 1.00 1 d . . . C(21) C 0.2671(4) 0.4100(5) 0.8401(2) 0.030(2) Uani 1.00 1 d . . . C(22) C 0.2168(4) 0.3310(5) 0.8104(2) 0.026(2) Uani 1.00 1 d . . . C(23) C 0.1394(4) 0.3702(6) 0.7890(2) 0.034(2) Uani 1.00 1 d . . . C(24) C 0.0929(4) 0.2884(6) 0.7651(2) 0.038(2) Uani 1.00 1 d . . . C(25) C 0.1251(4) 0.1699(6) 0.7626(2) 0.040(2) Uani 1.00 1 d . . . C(26) C 0.2023(4) 0.1361(6) 0.7836(2) 0.036(2) Uani 1.00 1 d . . . C(27) C 0.4050(4) 0.4043(5) 0.8821(2) 0.029(2) Uani 1.00 1 d . . . C(28) C 0.3762(4) 0.3114(5) 0.9110(2) 0.025(2) Uani 1.00 1 d . . . C(29) C 0.3672(4) 0.3378(6) 0.9496(2) 0.037(2) Uani 1.00 1 d . . . C(30) C 0.3447(5) 0.2442(6) 0.9751(2) 0.043(2) Uani 1.00 1 d . . . C(31) C 0.3305(4) 0.1262(6) 0.9606(2) 0.040(2) Uani 1.00 1 d . . . C(32) C 0.3395(4) 0.1072(6) 0.9208(2) 0.033(2) Uani 1.00 1 d . . . C(33) C 0.4174(4) 0.4316(5) 0.8118(2) 0.029(2) Uani 1.00 1 d . . . C(34) C 0.4967(4) 0.3499(5) 0.8004(2) 0.026(2) Uani 1.00 1 d . . . C(35) C 0.5728(4) 0.3968(6) 0.7824(2) 0.033(2) Uani 1.00 1 d . . . C(36) C 0.6399(4) 0.3147(6) 0.7709(2) 0.036(2) Uani 1.00 1 d . . . C(37) C 0.6278(4) 0.1907(6) 0.7771(2) 0.038(2) Uani 1.00 1 d . . . C(38) C 0.5503(4) 0.1511(6) 0.7956(2) 0.032(2) Uani 1.00 1 d . . . C(39) C 0.3908(4) -0.0953(6) 0.8364(2) 0.031(2) Uani 1.00 1 d . . . C(40) C 0.4025(4) -0.2275(5) 0.8385(2) 0.042(2) Uani 1.00 1 d . . . C(41) C 0.6034(4) 0.1470(7) 0.9021(2) 0.046(2) Uani 1.00 1 d . . . C(42) C 0.5971(5) 0.0324(8) 0.9246(3) 0.070(3) Uani 1.00 1 d . . . C(43) C 0.0985(5) 0.1405(8) 0.8828(2) 0.048(2) Uani 1.00 1 d . . . C(44) C 0.0818(6) 0.0071(8) 0.8775(3) 0.070(3) Uani 1.00 1 d . . . H(1) H -0.2290(4) 0.5416(6) 0.8382(2) 0.038(2) Uiso 1.00 1 c . . . H(2) H -0.2519(4) 0.4023(6) 0.8416(2) 0.037(2) Uiso 1.00 1 c . . . H(3) H -0.3711(4) 0.6240(6) 0.8664(2) 0.042(2) Uiso 1.00 1 c . . . H(4) H -0.4606(4) 0.6385(6) 0.9211(2) 0.048(2) Uiso 1.00 1 c . . . H(5) H -0.4244(4) 0.5162(6) 0.9751(2) 0.048(2) Uiso 1.00 1 c . . . H(6) H -0.2914(4) 0.3919(6) 0.9745(2) 0.039(2) Uiso 1.00 1 c . . . H(7) H -0.0993(4) 0.3989(5) 0.8127(2) 0.037(2) Uiso 1.00 1 c . . . H(8) H -0.0195(4) 0.3723(5) 0.8427(2) 0.037(2) Uiso 1.00 1 c . . . H(9) H -0.1072(4) 0.1859(6) 0.7853(2) 0.047(2) Uiso 1.00 1 c . . . H(10) H -0.1579(5) -0.0171(6) 0.7960(2) 0.052(2) Uiso 1.00 1 c . . . H(11) H -0.1898(4) -0.0800(7) 0.8589(2) 0.053(2) Uiso 1.00 1 c . . . H(12) H -0.1776(4) 0.0654(6) 0.9095(2) 0.040(2) Uiso 1.00 1 c . . . H(13) H -0.0554(4) 0.5935(5) 0.8525(2) 0.038(2) Uiso 1.00 1 c . . . H(14) H -0.1190(4) 0.6198(5) 0.8868(2) 0.038(2) Uiso 1.00 1 c . . . H(15) H 0.0925(4) 0.6638(6) 0.8860(2) 0.050(2) Uiso 1.00 1 c . . . H(16) H 0.2031(5) 0.6190(6) 0.9354(2) 0.057(2) Uiso 1.00 1 c . . . H(17) H 0.1741(4) 0.4671(6) 0.9812(2) 0.054(2) Uiso 1.00 1 c . . . H(18) H 0.0368(4) 0.3556(6) 0.9750(2) 0.045(2) Uiso 1.00 1 c . . . H(19) H -0.1642(4) 0.1371(6) 1.0431(2) 0.045(2) Uiso 1.00 1 c . . . H(20) H -0.1354(4) 0.0263(6) 1.0177(2) 0.045(2) Uiso 1.00 1 c . . . H(21) H -0.0609(4) 0.1129(6) 1.0361(2) 0.045(2) Uiso 1.00 1 c . . . H(22) H 0.2405(4) 0.3992(5) 0.8647(2) 0.036(2) Uiso 1.00 1 c . . . H(23) H 0.2619(4) 0.4940(5) 0.8325(2) 0.036(2) Uiso 1.00 1 c . . . H(24) H 0.1186(4) 0.4528(6) 0.7914(2) 0.041(2) Uiso 1.00 1 c . . . H(25) H 0.0396(4) 0.3135(6) 0.7503(2) 0.045(2) Uiso 1.00 1 c . . . H(26) H 0.0939(4) 0.1120(6) 0.7461(2) 0.047(2) Uiso 1.00 1 c . . . H(27) H 0.2246(4) 0.0541(6) 0.7815(2) 0.043(2) Uiso 1.00 1 c . . . H(28) H 0.4703(4) 0.4033(5) 0.8811(2) 0.034(2) Uiso 1.00 1 c . . . H(29) H 0.3853(4) 0.4840(5) 0.8898(2) 0.034(2) Uiso 1.00 1 c . . . H(30) H 0.3771(4) 0.4194(6) 0.9589(2) 0.044(2) Uiso 1.00 1 c . . . H(31) H 0.3384(5) 0.2610(6) 1.0019(2) 0.052(2) Uiso 1.00 1 c . . . H(32) H 0.3153(4) 0.0601(6) 0.9773(2) 0.048(2) Uiso 1.00 1 c . . . H(33) H 0.3289(4) 0.0270(6) 0.9105(2) 0.040(2) Uiso 1.00 1 c . . . H(34) H 0.3772(4) 0.4434(5) 0.7897(2) 0.035(2) Uiso 1.00 1 c . . . H(35) H 0.4409(4) 0.5091(5) 0.8204(2) 0.035(2) Uiso 1.00 1 c . . . H(36) H 0.5788(4) 0.4830(6) 0.7782(2) 0.040(2) Uiso 1.00 1 c . . . H(37) H 0.6936(4) 0.3441(6) 0.7590(2) 0.044(2) Uiso 1.00 1 c . . . H(38) H 0.6720(4) 0.1329(6) 0.7686(2) 0.045(2) Uiso 1.00 1 c . . . H(39) H 0.5429(4) 0.0655(6) 0.8005(2) 0.039(2) Uiso 1.00 1 c . . . H(40) H 0.3663(4) -0.2601(5) 0.8585(2) 0.050(2) Uiso 1.00 1 c . . . H(41) H 0.3834(4) -0.2630(5) 0.8143(2) 0.050(2) Uiso 1.00 1 c . . . H(42) H 0.4655(4) -0.2463(5) 0.8439(2) 0.050(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu(1) 0.0282(4) 0.0274(4) 0.0243(4) 0.0001(3) 0.0040(3) 0.0047(3) Cu(2) 0.0320(4) 0.0156(4) 0.0342(4) 0.0007(3) 0.0027(3) -0.0022(3) Cl(1) 0.0362(8) 0.0337(8) 0.0392(9) 0.0027(7) 0.0037(7) 0.0039(7) Cl(2) 0.0322(8) 0.0435(10) 0.0331(8) -0.0037(7) 0.0005(6) -0.0023(7) Cl(3) 0.0464(10) 0.0287(9) 0.0698(12) -0.0084(8) 0.0292(9) -0.0045(8) Cl(4) 0.0510(10) 0.0279(8) 0.0372(8) -0.0010(8) 0.0011(7) -0.0019(7) O(1) 0.079(4) 0.037(3) 0.067(4) -0.022(3) 0.010(3) -0.005(3) O(2) 0.058(3) 0.047(3) 0.048(3) 0.005(3) -0.010(2) 0.001(2) O(3) 0.045(3) 0.055(3) 0.046(3) 0.002(2) 0.015(2) 0.003(2) O(4) 0.047(3) 0.073(4) 0.063(3) 0.027(3) 0.014(2) 0.025(3) O(5) 0.028(2) 0.079(4) 0.070(4) -0.013(3) 0.001(2) 0.020(3) O(6) 0.063(3) 0.112(5) 0.046(3) -0.003(3) -0.007(3) -0.037(3) O(7) 0.050(3) 0.041(3) 0.051(3) 0.008(2) 0.016(2) -0.000(2) O(8) 0.059(3) 0.033(3) 0.073(4) -0.003(2) -0.003(3) 0.008(3) O(9) 0.069(4) 0.028(3) 0.107(5) 0.000(3) 0.039(3) -0.002(3) O(10) 0.084(4) 0.047(3) 0.073(4) 0.015(3) 0.032(3) -0.001(3) O(11) 0.131(6) 0.069(4) 0.064(4) -0.012(4) 0.015(4) 0.010(3) O(12) 0.062(4) 0.050(4) 0.271(10) -0.018(3) 0.086(5) -0.016(5) O(13) 0.052(3) 0.051(3) 0.074(4) -0.019(3) 0.006(3) -0.016(3) O(14) 0.090(4) 0.049(3) 0.045(3) 0.001(3) -0.003(3) -0.021(3) O(15) 0.083(4) 0.051(4) 0.079(4) 0.020(3) -0.010(3) 0.017(3) O(16) 0.056(3) 0.050(3) 0.052(3) -0.003(3) 0.012(2) 0.009(3) N(1) 0.026(3) 0.023(3) 0.026(3) 0.001(2) 0.005(2) 0.006(2) N(2) 0.027(3) 0.026(3) 0.027(3) -0.001(2) 0.004(2) -0.000(2) N(3) 0.024(3) 0.027(3) 0.027(3) 0.000(2) 0.005(2) 0.002(2) N(4) 0.028(3) 0.026(3) 0.032(3) -0.004(2) -0.003(2) -0.003(2) N(5) 0.036(3) 0.035(3) 0.030(3) -0.003(2) 0.000(2) 0.005(2) N(6) 0.028(3) 0.020(3) 0.026(3) 0.001(2) -0.002(2) -0.000(2) N(7) 0.025(3) 0.024(3) 0.033(3) 0.001(2) 0.002(2) -0.004(2) N(8) 0.030(3) 0.018(2) 0.031(3) -0.003(2) 0.004(2) -0.002(2) N(9) 0.030(3) 0.022(3) 0.028(3) 0.000(2) 0.000(2) -0.001(2) N(10) 0.040(3) 0.021(3) 0.044(3) 0.002(2) 0.011(3) -0.003(2) N(11) 0.073(5) 0.045(4) 0.069(5) -0.003(4) -0.027(4) 0.003(4) N(12) 0.054(4) 0.066(5) 0.072(5) 0.003(4) 0.021(4) -0.006(4) C(1) 0.028(3) 0.033(4) 0.033(3) 0.005(3) 0.001(3) 0.007(3) C(2) 0.025(3) 0.025(3) 0.035(3) -0.004(3) -0.001(3) -0.002(3) C(3) 0.030(3) 0.032(4) 0.043(4) 0.006(3) 0.003(3) 0.002(3) C(4) 0.027(3) 0.040(4) 0.055(4) 0.008(3) 0.005(3) -0.010(3) C(5) 0.028(3) 0.051(4) 0.041(4) -0.003(3) 0.012(3) -0.019(3) C(6) 0.033(3) 0.036(4) 0.029(3) -0.009(3) 0.001(3) -0.004(3) C(7) 0.027(3) 0.033(4) 0.032(3) 0.003(3) 0.008(3) 0.005(3) C(8) 0.032(3) 0.024(3) 0.028(3) 0.001(3) 0.002(3) -0.001(3) C(9) 0.048(4) 0.046(4) 0.023(3) 0.001(3) 0.002(3) -0.002(3) C(10) 0.055(4) 0.040(4) 0.035(4) 0.002(3) -0.009(3) -0.006(3) C(11) 0.045(4) 0.036(4) 0.051(4) -0.001(3) -0.007(3) -0.001(3) C(12) 0.034(3) 0.032(4) 0.035(4) 0.001(3) -0.000(3) 0.007(3) C(13) 0.040(3) 0.023(3) 0.031(3) -0.002(3) 0.008(3) 0.002(3) C(14) 0.033(3) 0.020(3) 0.042(4) 0.002(3) 0.004(3) -0.002(3) C(15) 0.039(4) 0.037(4) 0.048(4) -0.006(3) 0.010(3) -0.001(3) C(16) 0.039(4) 0.039(4) 0.066(5) -0.013(3) -0.000(4) -0.013(4) C(17) 0.036(4) 0.040(4) 0.059(5) -0.002(3) -0.010(3) -0.008(4) C(18) 0.041(4) 0.035(4) 0.037(4) -0.003(3) 0.000(3) -0.003(3) C(19) 0.031(3) 0.034(4) 0.033(3) -0.003(3) 0.001(3) -0.002(3) C(20) 0.041(4) 0.043(4) 0.028(3) -0.001(3) 0.001(3) 0.011(3) C(21) 0.028(3) 0.024(3) 0.038(4) 0.007(3) 0.002(3) 0.001(3) C(22) 0.021(3) 0.025(3) 0.031(3) -0.000(2) 0.003(2) 0.001(2) C(23) 0.035(3) 0.033(4) 0.035(3) 0.003(3) 0.007(3) 0.007(3) C(24) 0.024(3) 0.053(5) 0.038(4) -0.008(3) -0.005(3) 0.002(3) C(25) 0.035(4) 0.043(4) 0.041(4) -0.009(3) -0.009(3) -0.004(3) C(26) 0.039(4) 0.029(4) 0.038(4) -0.004(3) 0.003(3) -0.007(3) C(27) 0.035(3) 0.023(3) 0.028(3) -0.003(3) -0.003(3) -0.005(3) C(28) 0.022(3) 0.024(3) 0.028(3) -0.003(3) -0.003(2) -0.000(2) C(29) 0.046(4) 0.027(4) 0.038(4) -0.001(3) 0.003(3) -0.005(3) C(30) 0.057(4) 0.040(4) 0.034(4) -0.007(3) 0.008(3) -0.001(3) C(31) 0.047(4) 0.035(4) 0.039(4) -0.006(3) 0.008(3) 0.007(3) C(32) 0.042(4) 0.021(3) 0.037(4) -0.003(3) 0.003(3) 0.002(3) C(33) 0.036(3) 0.018(3) 0.033(3) 0.001(3) -0.002(3) -0.001(3) C(34) 0.033(3) 0.019(3) 0.024(3) -0.001(3) -0.003(2) -0.003(2) C(35) 0.037(4) 0.027(3) 0.035(3) -0.002(3) -0.000(3) 0.004(3) C(36) 0.035(3) 0.038(4) 0.036(3) -0.002(3) 0.007(3) 0.003(3) C(37) 0.039(4) 0.036(4) 0.039(4) 0.004(3) 0.006(3) -0.001(3) C(38) 0.033(3) 0.025(3) 0.038(3) 0.005(3) -0.000(3) -0.001(3) C(39) 0.029(3) 0.025(3) 0.039(4) 0.000(3) 0.003(3) -0.002(3) C(40) 0.043(4) 0.020(3) 0.062(5) -0.002(3) 0.007(3) -0.002(3) C(41) 0.033(4) 0.052(5) 0.053(5) -0.003(4) -0.013(3) -0.012(4) C(42) 0.060(5) 0.052(5) 0.098(7) -0.003(4) -0.004(5) 0.032(5) C(43) 0.037(4) 0.063(5) 0.045(4) 0.008(4) 0.011(3) 0.010(4) C(44) 0.083(6) 0.044(5) 0.082(6) -0.003(5) -0.001(5) 0.008(5) #=========================================================================== #== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.51' _computing_molecular_graphics ? #=========================================================================== #== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu(1) N(1) 2.007(5) yes . . Cu(1) N(2) 2.054(5) yes . . Cu(1) N(3) 2.045(5) yes . . Cu(1) N(4) 2.027(5) yes . . Cu(1) N(5) 1.961(5) yes . . Cu(2) N(6) 2.021(5) yes . . Cu(2) N(7) 2.082(4) yes . . Cu(2) N(8) 2.043(5) yes . . Cu(2) N(9) 2.024(5) yes . . Cu(2) N(10) 1.976(5) yes . . Cl(1) O(1) 1.431(5) yes . . Cl(1) O(2) 1.444(5) yes . . Cl(1) O(3) 1.438(5) yes . . Cl(1) O(4) 1.428(5) yes . . Cl(2) O(5) 1.425(5) yes . . Cl(2) O(6) 1.422(5) yes . . Cl(2) O(7) 1.439(5) yes . . Cl(2) O(8) 1.440(5) yes . . Cl(3) O(9) 1.425(5) yes . . Cl(3) O(10) 1.406(6) yes . . Cl(3) O(11) 1.477(6) yes . . Cl(3) O(12) 1.385(6) yes . . Cl(4) O(13) 1.449(5) yes . . Cl(4) O(14) 1.425(5) yes . . Cl(4) O(15) 1.421(6) yes . . Cl(4) O(16) 1.439(5) yes . . N(1) C(1) 1.488(7) yes . . N(1) C(7) 1.483(7) yes . . N(1) C(13) 1.468(7) yes . . N(2) C(2) 1.341(7) yes . . N(2) C(6) 1.320(7) yes . . N(3) C(8) 1.358(7) yes . . N(3) C(12) 1.321(8) yes . . N(4) C(14) 1.324(8) yes . . N(4) C(18) 1.340(8) yes . . N(5) C(19) 1.127(8) yes . . N(6) C(21) 1.481(7) yes . . N(6) C(27) 1.475(7) yes . . N(6) C(33) 1.472(7) yes . . N(7) C(22) 1.343(7) yes . . N(7) C(26) 1.339(7) yes . . N(8) C(28) 1.348(7) yes . . N(8) C(32) 1.331(7) yes . . N(9) C(34) 1.335(7) yes . . N(9) C(38) 1.340(7) yes . . N(10) C(39) 1.129(8) yes . . N(11) C(41) 1.133(10) yes . . N(12) C(43) 1.137(11) yes . . C(1) C(2) 1.480(8) yes . . C(1) H(1) 0.950(8) no . . C(1) H(2) 0.950(8) no . . C(2) C(3) 1.388(8) yes . . C(3) C(4) 1.374(9) yes . . C(3) H(3) 0.950(9) no . . C(4) C(5) 1.366(9) yes . . C(4) H(4) 0.950(9) no . . C(5) C(6) 1.407(8) yes . . C(5) H(5) 0.950(9) no . . C(6) H(6) 0.950(8) no . . C(7) C(8) 1.503(8) yes . . C(7) H(7) 0.950(8) no . . C(7) H(8) 0.950(8) no . . C(8) C(9) 1.358(8) yes . . C(9) C(10) 1.387(10) yes . . C(9) H(9) 0.950(9) no . . C(10) C(11) 1.370(10) yes . . C(10) H(10) 0.950(10) no . . C(11) C(12) 1.404(9) yes . . C(11) H(11) 0.950(10) no . . C(12) H(12) 0.950(9) no . . C(13) C(14) 1.498(8) yes . . C(13) H(13) 0.950(8) no . . C(13) H(14) 0.950(8) no . . C(14) C(15) 1.397(9) yes . . C(15) C(16) 1.381(10) yes . . C(15) H(15) 0.950(10) no . . C(16) C(17) 1.372(10) yes . . C(16) H(16) 0.950(10) no . . C(17) C(18) 1.386(9) yes . . C(17) H(17) 0.950(10) no . . C(18) H(18) 0.950(9) no . . C(19) C(20) 1.455(9) yes . . C(20) H(19) 0.950(9) no . . C(20) H(20) 0.950(9) no . . C(20) H(21) 0.950(8) no . . C(21) C(22) 1.506(8) yes . . C(21) H(22) 0.950(8) no . . C(21) H(23) 0.950(8) no . . C(22) C(23) 1.387(8) yes . . C(23) C(24) 1.373(9) yes . . C(23) H(24) 0.950(9) no . . C(24) C(25) 1.371(9) yes . . C(24) H(25) 0.950(8) no . . C(25) C(26) 1.364(8) yes . . C(25) H(26) 0.950(9) no . . C(26) H(27) 0.950(9) no . . C(27) C(28) 1.488(8) yes . . C(27) H(28) 0.950(8) no . . C(27) H(29) 0.950(8) no . . C(28) C(29) 1.372(8) yes . . C(29) C(30) 1.387(9) yes . . C(29) H(30) 0.950(9) no . . C(30) C(31) 1.386(9) yes . . C(30) H(31) 0.950(9) no . . C(31) C(32) 1.397(9) yes . . C(31) H(32) 0.950(9) no . . C(32) H(33) 0.950(8) no . . C(33) C(34) 1.516(8) yes . . C(33) H(34) 0.950(8) no . . C(33) H(35) 0.950(8) no . . C(34) C(35) 1.384(8) yes . . C(35) C(36) 1.389(9) yes . . C(35) H(36) 0.950(9) no . . C(36) C(37) 1.373(9) yes . . C(36) H(37) 0.950(9) no . . C(37) C(38) 1.383(9) yes . . C(37) H(38) 0.950(9) no . . C(38) H(39) 0.950(9) no . . C(39) C(40) 1.444(8) yes . . C(40) H(40) 0.950(9) no . . C(40) H(41) 0.950(9) no . . C(40) H(42) 0.950(9) no . . C(41) C(42) 1.469(12) yes . . C(43) C(44) 1.476(12) yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Cu(1) N(2) 82.7(2) yes . . . N(1) Cu(1) N(3) 82.0(2) yes . . . N(1) Cu(1) N(4) 82.4(2) yes . . . N(1) Cu(1) N(5) 177.9(2) yes . . . N(2) Cu(1) N(3) 113.2(2) yes . . . N(2) Cu(1) N(4) 118.0(2) yes . . . N(2) Cu(1) N(5) 99.1(2) yes . . . N(3) Cu(1) N(4) 123.6(2) yes . . . N(3) Cu(1) N(5) 96.3(2) yes . . . N(4) Cu(1) N(5) 97.6(2) yes . . . N(6) Cu(2) N(7) 82.4(2) yes . . . N(6) Cu(2) N(8) 82.2(2) yes . . . N(6) Cu(2) N(9) 83.3(2) yes . . . N(6) Cu(2) N(10) 177.6(2) yes . . . N(7) Cu(2) N(8) 113.9(2) yes . . . N(7) Cu(2) N(9) 114.1(2) yes . . . N(7) Cu(2) N(10) 99.2(2) yes . . . N(8) Cu(2) N(9) 127.2(2) yes . . . N(8) Cu(2) N(10) 95.5(2) yes . . . N(9) Cu(2) N(10) 97.6(2) yes . . . O(1) Cl(1) O(2) 109.1(3) yes . . . O(1) Cl(1) O(3) 110.0(3) yes . . . O(1) Cl(1) O(4) 110.7(3) yes . . . O(2) Cl(1) O(3) 108.9(3) yes . . . O(2) Cl(1) O(4) 108.3(3) yes . . . O(3) Cl(1) O(4) 109.8(3) yes . . . O(5) Cl(2) O(6) 110.2(3) yes . . . O(5) Cl(2) O(7) 109.4(3) yes . . . O(5) Cl(2) O(8) 109.4(3) yes . . . O(6) Cl(2) O(7) 108.0(3) yes . . . O(6) Cl(2) O(8) 110.8(3) yes . . . O(7) Cl(2) O(8) 109.0(3) yes . . . O(9) Cl(3) O(10) 111.3(3) yes . . . O(9) Cl(3) O(11) 106.5(3) yes . . . O(9) Cl(3) O(12) 112.9(3) yes . . . O(10) Cl(3) O(11) 104.4(3) yes . . . O(10) Cl(3) O(12) 113.6(4) yes . . . O(11) Cl(3) O(12) 107.4(4) yes . . . O(13) Cl(4) O(14) 108.5(3) yes . . . O(13) Cl(4) O(15) 110.2(3) yes . . . O(13) Cl(4) O(16) 109.2(3) yes . . . O(14) Cl(4) O(15) 110.8(3) yes . . . O(14) Cl(4) O(16) 109.1(3) yes . . . O(15) Cl(4) O(16) 108.9(3) yes . . . C(1) N(1) C(7) 110.5(4) yes . . . C(1) N(1) C(13) 111.6(4) yes . . . C(1) N(1) Cu(1) 107.1(3) yes . . . C(7) N(1) C(13) 112.8(4) yes . . . C(7) N(1) Cu(1) 106.8(3) yes . . . C(13) N(1) Cu(1) 107.6(3) yes . . . C(2) N(2) C(6) 119.5(5) yes . . . C(2) N(2) Cu(1) 111.8(4) yes . . . C(6) N(2) Cu(1) 128.6(4) yes . . . C(8) N(3) C(12) 117.9(5) yes . . . C(8) N(3) Cu(1) 113.5(4) yes . . . C(12) N(3) Cu(1) 128.3(4) yes . . . C(14) N(4) C(18) 119.5(5) yes . . . C(14) N(4) Cu(1) 113.3(4) yes . . . C(18) N(4) Cu(1) 126.7(4) yes . . . C(19) N(5) Cu(1) 177.4(5) yes . . . C(21) N(6) C(27) 110.5(4) yes . . . C(21) N(6) C(33) 111.2(4) yes . . . C(21) N(6) Cu(2) 107.6(3) yes . . . C(27) N(6) C(33) 112.7(4) yes . . . C(27) N(6) Cu(2) 106.1(3) yes . . . C(33) N(6) Cu(2) 108.4(3) yes . . . C(22) N(7) C(26) 118.9(5) yes . . . C(22) N(7) Cu(2) 112.0(3) yes . . . C(26) N(7) Cu(2) 128.9(4) yes . . . C(28) N(8) C(32) 118.6(5) yes . . . C(28) N(8) Cu(2) 112.6(4) yes . . . C(32) N(8) Cu(2) 128.6(4) yes . . . C(34) N(9) C(38) 118.5(5) yes . . . C(34) N(9) Cu(2) 113.9(4) yes . . . C(38) N(9) Cu(2) 127.4(4) yes . . . C(39) N(10) Cu(2) 173.5(5) yes . . . C(2) C(1) H(1) 109.4(6) no . . . C(2) C(1) H(2) 109.8(6) no . . . C(2) C(1) N(1) 109.4(4) yes . . . H(1) C(1) H(2) 109.5(7) no . . . H(1) C(1) N(1) 109.3(6) no . . . H(2) C(1) N(1) 109.6(6) no . . . C(3) C(2) N(2) 121.1(5) yes . . . C(3) C(2) C(1) 123.0(5) yes . . . N(2) C(2) C(1) 115.8(5) yes . . . C(4) C(3) H(3) 120.4(7) no . . . C(4) C(3) C(2) 119.4(6) yes . . . H(3) C(3) C(2) 120.2(7) no . . . C(5) C(4) H(4) 120.0(8) no . . . C(5) C(4) C(3) 119.6(6) yes . . . H(4) C(4) C(3) 120.4(8) no . . . C(6) C(5) H(5) 120.9(7) no . . . C(6) C(5) C(4) 118.2(6) yes . . . H(5) C(5) C(4) 120.9(7) no . . . H(6) C(6) N(2) 118.8(7) no . . . H(6) C(6) C(5) 119.1(7) no . . . N(2) C(6) C(5) 122.1(5) yes . . . C(8) C(7) H(7) 109.5(6) no . . . C(8) C(7) H(8) 109.2(6) no . . . C(8) C(7) N(1) 110.3(5) yes . . . H(7) C(7) H(8) 109.5(8) no . . . H(7) C(7) N(1) 109.6(6) no . . . H(8) C(7) N(1) 108.8(6) no . . . C(9) C(8) N(3) 123.5(5) yes . . . C(9) C(8) C(7) 123.2(5) yes . . . N(3) C(8) C(7) 113.4(5) yes . . . C(10) C(9) H(9) 121.1(7) no . . . C(10) C(9) C(8) 118.1(6) yes . . . H(9) C(9) C(8) 120.8(8) no . . . C(11) C(10) H(10) 120.1(8) no . . . C(11) C(10) C(9) 119.9(6) yes . . . H(10) C(10) C(9) 120.0(8) no . . . C(12) C(11) H(11) 121.0(8) no . . . C(12) C(11) C(10) 118.1(6) yes . . . H(11) C(11) C(10) 120.9(8) no . . . H(12) C(12) N(3) 118.6(7) no . . . H(12) C(12) C(11) 119.0(7) no . . . N(3) C(12) C(11) 122.5(6) yes . . . C(14) C(13) H(13) 109.5(6) no . . . C(14) C(13) H(14) 109.5(6) no . . . C(14) C(13) N(1) 109.5(5) yes . . . H(13) C(13) H(14) 109.5(7) no . . . H(13) C(13) N(1) 109.3(6) no . . . H(14) C(13) N(1) 109.5(6) no . . . C(15) C(14) N(4) 122.1(6) yes . . . C(15) C(14) C(13) 122.7(5) yes . . . N(4) C(14) C(13) 115.1(5) yes . . . C(16) C(15) H(15) 121.3(7) no . . . C(16) C(15) C(14) 117.6(6) yes . . . H(15) C(15) C(14) 121.1(7) no . . . C(17) C(16) H(16) 119.2(8) no . . . C(17) C(16) C(15) 120.8(6) yes . . . H(16) C(16) C(15) 120.0(8) no . . . C(18) C(17) H(17) 120.9(8) no . . . C(18) C(17) C(16) 117.8(6) yes . . . H(17) C(17) C(16) 121.3(8) no . . . H(18) C(18) N(4) 118.8(7) no . . . H(18) C(18) C(17) 119.0(7) no . . . N(4) C(18) C(17) 122.2(6) yes . . . C(20) C(19) N(5) 178.9(6) yes . . . H(19) C(20) H(20) 109.5(8) no . . . H(19) C(20) H(21) 109.5(8) no . . . H(19) C(20) C(19) 109.4(7) no . . . H(20) C(20) H(21) 109.5(8) no . . . H(20) C(20) C(19) 109.6(7) no . . . H(21) C(20) C(19) 109.4(7) no . . . C(22) C(21) H(22) 109.5(6) no . . . C(22) C(21) H(23) 108.9(6) no . . . C(22) C(21) N(6) 110.3(4) yes . . . H(22) C(21) H(23) 109.5(7) no . . . H(22) C(21) N(6) 109.3(6) no . . . H(23) C(21) N(6) 109.4(6) no . . . C(23) C(22) N(7) 120.9(5) yes . . . C(23) C(22) C(21) 123.4(5) yes . . . N(7) C(22) C(21) 115.5(5) yes . . . C(24) C(23) H(24) 120.6(7) no . . . C(24) C(23) C(22) 119.5(6) yes . . . H(24) C(23) C(22) 119.8(7) no . . . C(25) C(24) H(25) 120.5(8) no . . . C(25) C(24) C(23) 118.7(6) yes . . . H(25) C(24) C(23) 120.7(8) no . . . C(26) C(25) H(26) 120.3(8) no . . . C(26) C(25) C(24) 119.6(6) yes . . . H(26) C(25) C(24) 120.0(7) no . . . H(27) C(26) N(7) 118.7(7) no . . . H(27) C(26) C(25) 119.1(7) no . . . N(7) C(26) C(25) 122.2(6) yes . . . C(28) C(27) H(28) 108.7(6) no . . . C(28) C(27) H(29) 109.5(6) no . . . C(28) C(27) N(6) 110.7(5) yes . . . H(28) C(27) H(29) 109.5(7) no . . . H(28) C(27) N(6) 108.7(6) no . . . H(29) C(27) N(6) 109.7(6) no . . . C(29) C(28) N(8) 122.0(5) yes . . . C(29) C(28) C(27) 123.1(5) yes . . . N(8) C(28) C(27) 114.8(5) yes . . . C(30) C(29) H(30) 120.2(7) no . . . C(30) C(29) C(28) 119.5(6) yes . . . H(30) C(29) C(28) 120.2(7) no . . . C(31) C(30) H(31) 120.5(8) no . . . C(31) C(30) C(29) 118.9(6) yes . . . H(31) C(30) C(29) 120.6(8) no . . . C(32) C(31) H(32) 121.0(7) no . . . C(32) C(31) C(30) 118.1(6) yes . . . H(32) C(31) C(30) 120.9(7) no . . . H(33) C(32) N(8) 118.3(7) no . . . H(33) C(32) C(31) 118.9(7) no . . . N(8) C(32) C(31) 122.8(6) yes . . . C(34) C(33) H(34) 108.9(6) no . . . C(34) C(33) H(35) 109.3(6) no . . . C(34) C(33) N(6) 111.1(4) yes . . . H(34) C(33) H(35) 109.5(7) no . . . H(34) C(33) N(6) 109.1(6) no . . . H(35) C(33) N(6) 109.0(6) no . . . C(35) C(34) N(9) 122.8(5) yes . . . C(35) C(34) C(33) 121.9(5) yes . . . N(9) C(34) C(33) 115.2(5) yes . . . C(36) C(35) H(36) 121.2(7) no . . . C(36) C(35) C(34) 118.2(6) yes . . . H(36) C(35) C(34) 120.6(7) no . . . C(37) C(36) H(37) 120.5(7) no . . . C(37) C(36) C(35) 119.2(6) yes . . . H(37) C(36) C(35) 120.3(7) no . . . C(38) C(37) H(38) 120.6(7) no . . . C(38) C(37) C(36) 119.1(6) yes . . . H(38) C(37) C(36) 120.4(7) no . . . H(39) C(38) N(9) 118.8(6) no . . . H(39) C(38) C(37) 119.0(7) no . . . N(9) C(38) C(37) 122.2(6) yes . . . C(40) C(39) N(10) 179.8(6) yes . . . H(40) C(40) H(41) 109.5(8) no . . . H(40) C(40) H(42) 109.5(9) no . . . H(40) C(40) C(39) 109.8(7) no . . . H(41) C(40) H(42) 109.5(8) no . . . H(41) C(40) C(39) 109.1(7) no . . . H(42) C(40) C(39) 109.5(7) no . . . C(42) C(41) N(11) 179.0(8) yes . . . C(44) C(43) N(12) 178.4(8) yes . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(2) Cu(1) N(1) C(1) -25.6(3) yes . . . . N(2) Cu(1) N(1) C(7) -144.0(3) yes . . . . N(2) Cu(1) N(1) C(13) 94.5(3) yes . . . . N(3) Cu(1) N(1) C(1) 89.2(3) yes . . . . N(3) Cu(1) N(1) C(7) -29.2(3) yes . . . . N(3) Cu(1) N(1) C(13) -150.7(3) yes . . . . N(4) Cu(1) N(1) C(1) -145.2(3) yes . . . . N(4) Cu(1) N(1) C(7) 96.4(3) yes . . . . N(4) Cu(1) N(1) C(13) -25.1(3) yes . . . . N(1) Cu(1) N(2) C(2) 7.7(4) yes . . . . N(1) Cu(1) N(2) C(6) -167.3(5) yes . . . . N(3) Cu(1) N(2) C(2) -70.3(4) yes . . . . N(3) Cu(1) N(2) C(6) 114.7(5) yes . . . . N(4) Cu(1) N(2) C(2) 85.1(4) yes . . . . N(4) Cu(1) N(2) C(6) -89.9(5) yes . . . . N(5) Cu(1) N(2) C(2) -171.3(4) yes . . . . N(5) Cu(1) N(2) C(6) 13.8(5) yes . . . . N(1) Cu(1) N(3) C(8) 13.5(3) yes . . . . N(1) Cu(1) N(3) C(12) -160.5(5) yes . . . . N(2) Cu(1) N(3) C(8) 92.0(4) yes . . . . N(2) Cu(1) N(3) C(12) -82.0(5) yes . . . . N(4) Cu(1) N(3) C(8) -61.8(4) yes . . . . N(4) Cu(1) N(3) C(12) 124.2(4) yes . . . . N(5) Cu(1) N(3) C(8) -165.3(3) yes . . . . N(5) Cu(1) N(3) C(12) 20.7(5) yes . . . . N(1) Cu(1) N(4) C(14) 8.0(4) yes . . . . N(1) Cu(1) N(4) C(18) -163.1(5) yes . . . . N(2) Cu(1) N(4) C(14) -69.5(4) yes . . . . N(2) Cu(1) N(4) C(18) 119.4(5) yes . . . . N(3) Cu(1) N(4) C(14) 83.1(4) yes . . . . N(3) Cu(1) N(4) C(18) -88.0(5) yes . . . . N(5) Cu(1) N(4) C(14) -174.1(4) yes . . . . N(5) Cu(1) N(4) C(18) 14.8(5) yes . . . . N(7) Cu(2) N(6) C(21) 25.9(3) yes . . . . N(7) Cu(2) N(6) C(27) 144.2(3) yes . . . . N(7) Cu(2) N(6) C(33) -94.5(3) yes . . . . N(8) Cu(2) N(6) C(21) -89.6(3) yes . . . . N(8) Cu(2) N(6) C(27) 28.7(3) yes . . . . N(8) Cu(2) N(6) C(33) 150.1(3) yes . . . . N(9) Cu(2) N(6) C(21) 141.3(3) yes . . . . N(9) Cu(2) N(6) C(27) -100.3(3) yes . . . . N(9) Cu(2) N(6) C(33) 21.0(3) yes . . . . N(6) Cu(2) N(7) C(22) -9.3(4) yes . . . . N(6) Cu(2) N(7) C(26) 165.7(5) yes . . . . N(8) Cu(2) N(7) C(22) 68.7(4) yes . . . . N(8) Cu(2) N(7) C(26) -116.4(5) yes . . . . N(9) Cu(2) N(7) C(22) -88.4(4) yes . . . . N(9) Cu(2) N(7) C(26) 86.6(5) yes . . . . N(10) Cu(2) N(7) C(22) 169.0(4) yes . . . . N(10) Cu(2) N(7) C(26) -16.1(5) yes . . . . N(6) Cu(2) N(8) C(28) -13.5(3) yes . . . . N(6) Cu(2) N(8) C(32) 162.4(5) yes . . . . N(7) Cu(2) N(8) C(28) -91.6(4) yes . . . . N(7) Cu(2) N(8) C(32) 84.3(5) yes . . . . N(9) Cu(2) N(8) C(28) 61.9(4) yes . . . . N(9) Cu(2) N(8) C(32) -122.2(4) yes . . . . N(10) Cu(2) N(8) C(28) 165.7(3) yes . . . . N(10) Cu(2) N(8) C(32) -18.4(5) yes . . . . N(6) Cu(2) N(9) C(34) -7.2(4) yes . . . . N(6) Cu(2) N(9) C(38) 167.0(5) yes . . . . N(7) Cu(2) N(9) C(34) 71.4(4) yes . . . . N(7) Cu(2) N(9) C(38) -114.4(4) yes . . . . N(8) Cu(2) N(9) C(34) -82.0(4) yes . . . . N(8) Cu(2) N(9) C(38) 92.1(5) yes . . . . N(10) Cu(2) N(9) C(34) 175.1(4) yes . . . . N(10) Cu(2) N(9) C(38) -10.7(5) yes . . . . Cu(1) N(1) C(1) C(2) 38.7(5) yes . . . . Cu(1) N(1) C(1) H(1) 158.4(6) no . . . . Cu(1) N(1) C(1) H(2) -81.6(6) no . . . . C(7) N(1) C(1) C(2) 154.8(4) yes . . . . C(7) N(1) C(1) H(1) -85.6(7) no . . . . C(7) N(1) C(1) H(2) 34.4(7) no . . . . C(13) N(1) C(1) C(2) -78.8(6) yes . . . . C(13) N(1) C(1) H(1) 40.8(7) no . . . . C(13) N(1) C(1) H(2) 160.8(6) no . . . . Cu(1) N(1) C(7) C(8) 40.4(5) yes . . . . Cu(1) N(1) C(7) H(7) 161.0(6) no . . . . Cu(1) N(1) C(7) H(8) -79.3(7) no . . . . C(1) N(1) C(7) C(8) -75.8(5) yes . . . . C(1) N(1) C(7) H(7) 44.8(7) no . . . . C(1) N(1) C(7) H(8) 164.5(6) no . . . . C(13) N(1) C(7) C(8) 158.5(4) yes . . . . C(13) N(1) C(7) H(7) -80.9(7) no . . . . C(13) N(1) C(7) H(8) 38.8(7) no . . . . Cu(1) N(1) C(13) C(14) 37.0(5) yes . . . . Cu(1) N(1) C(13) H(13) 157.0(6) no . . . . Cu(1) N(1) C(13) H(14) -83.1(6) no . . . . C(1) N(1) C(13) C(14) 154.3(4) yes . . . . C(1) N(1) C(13) H(13) -85.7(7) no . . . . C(1) N(1) C(13) H(14) 34.2(7) no . . . . C(7) N(1) C(13) C(14) -80.6(5) yes . . . . C(7) N(1) C(13) H(13) 39.4(7) no . . . . C(7) N(1) C(13) H(14) 159.3(6) no . . . . Cu(1) N(2) C(2) C(1) 13.3(6) yes . . . . Cu(1) N(2) C(2) C(3) -171.1(5) yes . . . . C(6) N(2) C(2) C(1) -171.2(5) yes . . . . C(6) N(2) C(2) C(3) 4.4(8) yes . . . . Cu(1) N(2) C(6) C(5) 172.3(5) yes . . . . Cu(1) N(2) C(6) H(6) -7.4(10) no . . . . C(2) N(2) C(6) C(5) -2.3(8) yes . . . . C(2) N(2) C(6) H(6) 178.0(7) no . . . . Cu(1) N(3) C(8) C(7) 6.3(6) yes . . . . Cu(1) N(3) C(8) C(9) -174.2(5) yes . . . . C(12) N(3) C(8) C(7) -179.1(4) yes . . . . C(12) N(3) C(8) C(9) 0.4(8) yes . . . . Cu(1) N(3) C(12) C(11) 173.9(5) yes . . . . Cu(1) N(3) C(12) H(12) -6.5(9) no . . . . C(8) N(3) C(12) C(11) 0.2(8) yes . . . . C(8) N(3) C(12) H(12) 179.7(36) no . . . . Cu(1) N(4) C(14) C(13) 11.6(6) yes . . . . Cu(1) N(4) C(14) C(15) -171.2(5) yes . . . . C(18) N(4) C(14) C(13) -176.6(5) yes . . . . C(18) N(4) C(14) C(15) 0.7(9) yes . . . . Cu(1) N(4) C(18) C(17) 171.9(5) yes . . . . Cu(1) N(4) C(18) H(18) -8.3(10) no . . . . C(14) N(4) C(18) C(17) 1.3(9) yes . . . . C(14) N(4) C(18) H(18) -178.9(7) no . . . . Cu(2) N(6) C(21) C(22) -37.8(5) yes . . . . Cu(2) N(6) C(21) H(22) 82.6(6) no . . . . Cu(2) N(6) C(21) H(23) -157.5(6) no . . . . C(27) N(6) C(21) C(22) -153.2(4) yes . . . . C(27) N(6) C(21) H(22) -32.8(7) no . . . . C(27) N(6) C(21) H(23) 87.0(7) no . . . . C(33) N(6) C(21) C(22) 80.8(5) yes . . . . C(33) N(6) C(21) H(22) -158.8(6) no . . . . C(33) N(6) C(21) H(23) -39.0(7) no . . . . Cu(2) N(6) C(27) C(28) -39.5(5) yes . . . . Cu(2) N(6) C(27) H(28) 79.8(6) no . . . . Cu(2) N(6) C(27) H(29) -160.5(6) no . . . . C(21) N(6) C(27) C(28) 76.9(5) yes . . . . C(21) N(6) C(27) H(28) -163.8(6) no . . . . C(21) N(6) C(27) H(29) -44.2(7) no . . . . C(33) N(6) C(27) C(28) -158.0(4) yes . . . . C(33) N(6) C(27) H(28) -38.7(7) no . . . . C(33) N(6) C(27) H(29) 80.9(7) no . . . . Cu(2) N(6) C(33) C(34) -30.6(5) yes . . . . Cu(2) N(6) C(33) H(34) 89.4(6) no . . . . Cu(2) N(6) C(33) H(35) -151.1(5) no . . . . C(21) N(6) C(33) C(34) -148.7(4) yes . . . . C(21) N(6) C(33) H(34) -28.7(7) no . . . . C(21) N(6) C(33) H(35) 90.8(6) no . . . . C(27) N(6) C(33) C(34) 86.6(5) yes . . . . C(27) N(6) C(33) H(34) -153.4(6) no . . . . C(27) N(6) C(33) H(35) -33.9(7) no . . . . Cu(2) N(7) C(22) C(21) -10.1(6) yes . . . . Cu(2) N(7) C(22) C(23) 173.6(5) yes . . . . C(26) N(7) C(22) C(21) 174.3(5) yes . . . . C(26) N(7) C(22) C(23) -1.9(8) yes . . . . Cu(2) N(7) C(26) C(25) -173.8(5) yes . . . . Cu(2) N(7) C(26) H(27) 5.8(10) no . . . . C(22) N(7) C(26) C(25) 0.9(8) yes . . . . C(22) N(7) C(26) H(27) -179.6(7) no . . . . Cu(2) N(8) C(28) C(27) -5.9(6) yes . . . . Cu(2) N(8) C(28) C(29) 176.3(5) yes . . . . C(32) N(8) C(28) C(27) 177.8(4) yes . . . . C(32) N(8) C(28) C(29) -0.0(8) yes . . . . Cu(2) N(8) C(32) C(31) -176.7(5) yes . . . . Cu(2) N(8) C(32) H(33) 3.2(9) no . . . . C(28) N(8) C(32) C(31) -1.0(8) yes . . . . C(28) N(8) C(32) H(33) 178.9(6) no . . . . Cu(2) N(9) C(34) C(33) -8.8(6) yes . . . . Cu(2) N(9) C(34) C(35) 175.1(4) yes . . . . C(38) N(9) C(34) C(33) 176.5(4) yes . . . . C(38) N(9) C(34) C(35) 0.4(8) yes . . . . Cu(2) N(9) C(38) C(37) -175.0(5) yes . . . . Cu(2) N(9) C(38) H(39) 5.1(9) no . . . . C(34) N(9) C(38) C(37) -1.1(8) yes . . . . C(34) N(9) C(38) H(39) 179.1(6) no . . . . N(1) C(1) C(2) N(2) -35.2(7) yes . . . . N(1) C(1) C(2) C(3) 149.3(6) yes . . . . H(1) C(1) C(2) N(2) -154.8(6) no . . . . H(1) C(1) C(2) C(3) 29.6(9) no . . . . H(2) C(1) C(2) N(2) 85.1(7) no . . . . H(2) C(1) C(2) C(3) -90.4(8) no . . . . N(2) C(2) C(3) C(4) -2.9(9) yes . . . . N(2) C(2) C(3) H(3) 177.1(7) no . . . . C(1) C(2) C(3) C(4) 172.4(6) yes . . . . C(1) C(2) C(3) H(3) -7.6(10) no . . . . C(2) C(3) C(4) C(5) -0.8(9) yes . . . . C(2) C(3) C(4) H(4) 179.4(8) no . . . . H(3) C(3) C(4) C(5) 179.2(7) no . . . . H(3) C(3) C(4) H(4) -0.6(12) no . . . . C(3) C(4) C(5) C(6) 2.7(9) yes . . . . C(3) C(4) C(5) H(5) -177.4(8) no . . . . H(4) C(4) C(5) C(6) -177.4(8) no . . . . H(4) C(4) C(5) H(5) 2.4(13) no . . . . C(4) C(5) C(6) N(2) -1.3(9) yes . . . . C(4) C(5) C(6) H(6) 178.4(7) no . . . . H(5) C(5) C(6) N(2) 178.9(7) no . . . . H(5) C(5) C(6) H(6) -1.4(12) no . . . . N(1) C(7) C(8) N(3) -31.3(6) yes . . . . N(1) C(7) C(8) C(9) 149.2(6) yes . . . . H(7) C(7) C(8) N(3) -152.0(6) no . . . . H(7) C(7) C(8) C(9) 28.5(9) no . . . . H(8) C(7) C(8) N(3) 88.2(7) no . . . . H(8) C(7) C(8) C(9) -91.3(8) no . . . . N(3) C(8) C(9) C(10) -0.1(9) yes . . . . N(3) C(8) C(9) H(9) -179.9(62) no . . . . C(7) C(8) C(9) C(10) 179.3(6) yes . . . . C(7) C(8) C(9) H(9) -0.4(11) no . . . . C(8) C(9) C(10) C(11) -0.8(9) yes . . . . C(8) C(9) C(10) H(10) 178.6(8) no . . . . H(9) C(9) C(10) C(11) 179.0(8) no . . . . H(9) C(9) C(10) H(10) -1.6(12) no . . . . C(9) C(10) C(11) C(12) 1.3(10) yes . . . . C(9) C(10) C(11) H(11) -178.4(8) no . . . . H(10) C(10) C(11) C(12) -178.1(8) no . . . . H(10) C(10) C(11) H(11) 2.2(13) no . . . . C(10) C(11) C(12) N(3) -1.1(9) yes . . . . C(10) C(11) C(12) H(12) 179.4(7) no . . . . H(11) C(11) C(12) N(3) 178.7(7) no . . . . H(11) C(11) C(12) H(12) -0.8(12) no . . . . N(1) C(13) C(14) N(4) -32.9(7) yes . . . . N(1) C(13) C(14) C(15) 149.9(6) yes . . . . H(13) C(13) C(14) N(4) -152.8(6) no . . . . H(13) C(13) C(14) C(15) 30.0(9) no . . . . H(14) C(13) C(14) N(4) 87.2(7) no . . . . H(14) C(13) C(14) C(15) -90.1(8) no . . . . N(4) C(14) C(15) C(16) -1.5(10) yes . . . . N(4) C(14) C(15) H(15) 178.3(8) no . . . . C(13) C(14) C(15) C(16) 175.5(6) yes . . . . C(13) C(14) C(15) H(15) -4.6(11) no . . . . C(14) C(15) C(16) C(17) 0.4(10) yes . . . . C(14) C(15) C(16) H(16) -179.8(72) no . . . . H(15) C(15) C(16) C(17) -179.4(8) no . . . . H(15) C(15) C(16) H(16) 0.3(14) no . . . . C(15) C(16) C(17) C(18) 1.4(11) yes . . . . C(15) C(16) C(17) H(17) -178.4(9) no . . . . H(16) C(16) C(17) C(18) -178.4(8) no . . . . H(16) C(16) C(17) H(17) 1.8(14) no . . . . C(16) C(17) C(18) N(4) -2.3(10) yes . . . . C(16) C(17) C(18) H(18) 177.9(8) no . . . . H(17) C(17) C(18) N(4) 177.5(8) no . . . . H(17) C(17) C(18) H(18) -2.3(13) no . . . . N(6) C(21) C(22) N(7) 32.4(7) yes . . . . N(6) C(21) C(22) C(23) -151.4(6) yes . . . . H(22) C(21) C(22) N(7) -87.8(7) no . . . . H(22) C(21) C(22) C(23) 88.3(8) no . . . . H(23) C(21) C(22) N(7) 152.5(6) no . . . . H(23) C(21) C(22) C(23) -31.4(9) no . . . . N(7) C(22) C(23) C(24) 1.8(9) yes . . . . N(7) C(22) C(23) H(24) -179.0(7) no . . . . C(21) C(22) C(23) C(24) -174.1(5) yes . . . . C(21) C(22) C(23) H(24) 5.1(10) no . . . . C(22) C(23) C(24) C(25) -0.7(9) yes . . . . C(22) C(23) C(24) H(25) 179.6(7) no . . . . H(24) C(23) C(24) C(25) -179.8(72) no . . . . H(24) C(23) C(24) H(25) 0.5(12) no . . . . C(23) C(24) C(25) C(26) -0.4(9) yes . . . . C(23) C(24) C(25) H(26) -180.0(88) no . . . . H(25) C(24) C(25) C(26) 179.3(7) no . . . . H(25) C(24) C(25) H(26) -0.3(12) no . . . . C(24) C(25) C(26) N(7) 0.3(9) yes . . . . C(24) C(25) C(26) H(27) -179.3(7) no . . . . H(26) C(25) C(26) N(7) 179.9(88) no . . . . H(26) C(25) C(26) H(27) 0.3(12) no . . . . N(6) C(27) C(28) N(8) 30.9(7) yes . . . . N(6) C(27) C(28) C(29) -151.3(5) yes . . . . H(28) C(27) C(28) N(8) -88.4(7) no . . . . H(28) C(27) C(28) C(29) 89.4(8) no . . . . H(29) C(27) C(28) N(8) 152.1(6) no . . . . H(29) C(27) C(28) C(29) -30.2(8) no . . . . N(8) C(28) C(29) C(30) 1.0(9) yes . . . . N(8) C(28) C(29) H(30) -179.8(51) no . . . . C(27) C(28) C(29) C(30) -176.6(5) yes . . . . C(27) C(28) C(29) H(30) 2.5(10) no . . . . C(28) C(29) C(30) C(31) -1.0(9) yes . . . . C(28) C(29) C(30) H(31) 179.8(51) no . . . . H(30) C(29) C(30) C(31) 179.9(51) no . . . . H(30) C(29) C(30) H(31) 0.7(12) no . . . . C(29) C(30) C(31) C(32) 0.0(9) yes . . . . C(29) C(30) C(31) H(32) 179.7(51) no . . . . H(31) C(30) C(31) C(32) 179.2(8) no . . . . H(31) C(30) C(31) H(32) -1.1(13) no . . . . C(30) C(31) C(32) N(8) 1.0(9) yes . . . . C(30) C(31) C(32) H(33) -178.9(7) no . . . . H(32) C(31) C(32) N(8) -178.7(7) no . . . . H(32) C(31) C(32) H(33) 1.4(11) no . . . . N(6) C(33) C(34) N(9) 26.8(7) yes . . . . N(6) C(33) C(34) C(35) -157.1(5) yes . . . . H(34) C(33) C(34) N(9) -93.4(7) no . . . . H(34) C(33) C(34) C(35) 82.8(8) no . . . . H(35) C(33) C(34) N(9) 147.1(6) no . . . . H(35) C(33) C(34) C(35) -36.7(9) no . . . . N(9) C(34) C(35) C(36) -0.4(9) yes . . . . N(9) C(34) C(35) H(36) 179.9(72) no . . . . C(33) C(34) C(35) C(36) -176.3(5) yes . . . . C(33) C(34) C(35) H(36) 4.1(10) no . . . . C(34) C(35) C(36) C(37) 1.1(9) yes . . . . C(34) C(35) C(36) H(37) -178.5(7) no . . . . H(36) C(35) C(36) C(37) -179.2(7) no . . . . H(36) C(35) C(36) H(37) 1.2(12) no . . . . C(35) C(36) C(37) C(38) -1.8(9) yes . . . . C(35) C(36) C(37) H(38) 177.9(7) no . . . . H(37) C(36) C(37) C(38) 177.8(7) no . . . . H(37) C(36) C(37) H(38) -2.5(12) no . . . . C(36) C(37) C(38) N(9) 1.8(9) yes . . . . C(36) C(37) C(38) H(39) -178.3(7) no . . . . H(38) C(37) C(38) N(9) -177.9(7) no . . . . H(38) C(37) C(38) H(39) 2.0(11) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cu(1) N(1) 2.007(5) yes . 55501 Cu(1) N(2) 2.054(5) yes . 55501 Cu(1) N(3) 2.045(5) yes . 55501 Cu(1) N(4) 2.027(5) yes . 55501 Cu(1) N(5) 1.961(5) yes . 55501 Cu(1) C(1) 2.829(6) yes . 55501 Cu(1) C(2) 2.839(6) yes . 55501 Cu(1) C(6) 3.056(6) yes . 55501 Cu(1) C(7) 2.820(6) yes . 55501 Cu(1) C(8) 2.871(6) yes . 55501 Cu(1) C(12) 3.045(6) yes . 55501 Cu(1) C(13) 2.823(6) yes . 55501 Cu(1) C(14) 2.824(6) yes . 55501 Cu(1) C(18) 3.024(6) yes . 55501 Cu(1) C(19) 3.087(6) yes . 55501 Cu(1) H(2) 3.120(5) no . 55501 Cu(1) H(6) 3.158(6) no . 55501 Cu(1) H(8) 3.079(6) no . 55501 Cu(1) H(12) 3.141(6) no . 55501 Cu(1) H(14) 3.127(6) no . 55501 Cu(1) H(18) 3.115(6) no . 55501 Cu(2) N(6) 2.021(5) yes . 55501 Cu(2) N(7) 2.082(4) yes . 55501 Cu(2) N(8) 2.043(5) yes . 55501 Cu(2) N(9) 2.024(5) yes . 55501 Cu(2) N(10) 1.976(5) yes . 55501 Cu(2) C(21) 2.844(6) yes . 55501 Cu(2) C(22) 2.869(5) yes . 55501 Cu(2) C(26) 3.103(6) yes . 55501 Cu(2) C(27) 2.813(6) yes . 55501 Cu(2) C(28) 2.847(6) yes . 55501 Cu(2) C(32) 3.055(6) yes . 55501 Cu(2) C(33) 2.851(6) yes . 55501 Cu(2) C(34) 2.840(6) yes . 55501 Cu(2) C(38) 3.032(6) yes . 55501 Cu(2) C(39) 3.101(6) yes . 55501 Cu(2) H(22) 3.140(6) no . 55501 Cu(2) H(27) 3.204(6) no . 55501 Cu(2) H(28) 3.073(6) no . 55501 Cu(2) H(33) 3.150(6) no . 55501 Cu(2) H(34) 3.210(6) no . 55501 Cu(2) H(39) 3.128(6) no . 55501 Cl(1) H(12) 3.261(6) no . 56501 Cl(1) H(14) 3.192(6) no . 55501 Cl(1) H(20) 3.151(6) no . 56501 Cl(2) H(15) 3.265(7) no . 55501 Cl(2) H(23) 3.407(6) no . 55501 Cl(2) H(24) 3.228(7) no . 55501 Cl(2) H(27) 3.569(6) no . 56501 Cl(2) H(41) 3.473(6) no . 56501 Cl(3) H(4) 3.035(7) no . 65501 Cl(3) H(16) 3.065(7) no . 55501 Cl(3) H(32) 3.370(7) no . 56501 Cl(3) H(33) 3.269(6) no . 56501 Cl(3) H(40) 3.368(7) no . 56501 Cl(4) H(34) 3.506(6) no . 55501 O(1) O(2) 2.342(7) yes . 55501 O(1) O(3) 2.351(7) yes . 55501 O(1) O(4) 2.352(7) yes . 55501 O(1) N(2) 3.184(7) yes . 55501 O(1) C(2) 3.391(8) yes . 55501 O(1) C(6) 3.299(8) yes . 55501 O(1) C(13) 3.410(8) yes . 55501 O(1) C(14) 3.544(8) yes . 55501 O(1) H(14) 2.640(8) no . 55501 O(2) O(1) 2.342(7) yes . 55501 O(2) O(3) 2.345(6) yes . 55501 O(2) O(4) 2.329(7) yes . 55501 O(2) C(20) 3.292(8) yes . 56501 O(2) H(20) 2.437(8) no . 56501 O(2) H(21) 3.450(8) no . 56501 O(3) O(1) 2.351(7) yes . 55501 O(3) O(2) 2.345(6) yes . 55501 O(3) O(4) 2.345(7) yes . 55501 O(3) C(11) 3.303(8) yes . 56501 O(3) C(12) 3.344(8) yes . 56501 O(3) C(13) 3.361(7) yes . 55501 O(3) C(14) 3.490(7) yes . 55501 O(3) C(15) 3.511(8) yes . 55501 O(3) C(44) 3.502(10) yes . 56501 O(3) H(11) 2.879(8) no . 56501 O(3) H(12) 2.946(8) no . 56501 O(3) H(13) 3.597(7) no . 55501 O(3) H(14) 2.668(7) no . 55501 O(3) H(15) 3.416(8) no . 55501 O(4) O(1) 2.352(7) yes . 55501 O(4) O(2) 2.329(7) yes . 55501 O(4) O(3) 2.345(7) yes . 55501 O(4) C(12) 3.351(8) yes . 56501 O(4) C(19) 3.595(8) yes . 56501 O(4) C(20) 3.550(8) yes . 56501 O(4) C(42) 3.267(9) yes . 46501 O(4) H(11) 3.380(9) no . 56501 O(4) H(12) 2.505(8) no . 56501 O(4) H(20) 2.775(8) no . 56501 O(5) O(6) 2.335(7) yes . 55501 O(5) O(7) 2.338(6) yes . 55501 O(5) O(8) 2.338(7) yes . 55501 O(5) C(13) 3.559(8) yes . 55501 O(5) H(13) 2.649(8) no . 55501 O(5) H(15) 2.906(9) no . 55501 O(5) H(24) 2.660(8) no . 55501 O(6) O(5) 2.335(7) yes . 55501 O(6) O(7) 2.315(7) yes . 55501 O(6) O(8) 2.355(7) yes . 55501 O(6) O(11) 3.543(8) yes . 55501 O(6) C(15) 3.486(9) yes . 55501 O(6) C(39) 3.312(8) yes . 56501 O(6) C(40) 3.249(8) yes . 56501 O(6) C(44) 3.120(10) yes . 56501 O(6) H(15) 2.583(9) no . 55501 O(6) H(23) 3.438(8) no . 55501 O(6) H(27) 3.483(9) no . 56501 O(6) H(40) 2.859(8) no . 56501 O(6) H(41) 3.137(8) no . 56501 O(7) O(5) 2.338(6) yes . 55501 O(7) O(6) 2.315(7) yes . 55501 O(7) O(8) 2.344(6) yes . 55501 O(7) C(21) 3.451(7) yes . 55501 O(7) C(23) 3.384(8) yes . 55501 O(7) C(40) 3.469(8) yes . 56501 O(7) H(23) 2.581(7) no . 55501 O(7) H(24) 2.705(8) no . 55501 O(7) H(34) 3.378(7) no . 55501 O(7) H(40) 3.431(8) no . 56501 O(7) H(41) 2.754(8) no . 56501 O(8) O(5) 2.338(7) yes . 55501 O(8) O(6) 2.355(7) yes . 55501 O(8) O(7) 2.344(6) yes . 55501 O(8) C(25) 3.499(8) yes . 56501 O(8) C(26) 3.299(8) yes . 56501 O(8) H(26) 3.036(8) no . 56501 O(8) H(27) 2.615(8) no . 56501 O(9) O(10) 2.338(7) yes . 55501 O(9) O(11) 2.326(8) yes . 55501 O(9) O(12) 2.342(8) yes . 55501 O(9) C(4) 3.352(8) yes . 65501 O(9) C(16) 3.556(8) yes . 55501 O(9) C(29) 3.266(8) yes . 55501 O(9) H(4) 2.619(8) no . 65501 O(9) H(5) 3.144(8) no . 65501 O(9) H(16) 2.689(8) no . 55501 O(9) H(29) 2.837(8) no . 55501 O(9) H(30) 2.370(8) no . 55501 O(9) H(40) 3.548(9) no . 56501 O(10) O(9) 2.338(7) yes . 55501 O(10) O(11) 2.278(8) yes . 55501 O(10) O(12) 2.335(9) yes . 55501 O(10) C(31) 3.529(8) yes . 56501 O(10) H(16) 3.386(9) no . 55501 O(10) H(32) 2.718(8) no . 56501 O(10) H(33) 3.571(8) no . 56501 O(11) O(6) 3.543(8) yes . 55501 O(11) O(9) 2.326(8) yes . 55501 O(11) O(10) 2.278(8) yes . 55501 O(11) O(12) 2.308(9) yes . 55501 O(11) C(16) 3.447(9) yes . 55501 O(11) C(32) 3.341(8) yes . 56501 O(11) C(39) 3.466(9) yes . 56501 O(11) C(40) 3.298(9) yes . 56501 O(11) H(16) 2.560(9) no . 55501 O(11) H(32) 3.346(9) no . 56501 O(11) H(33) 2.503(8) no . 56501 O(11) H(40) 2.520(9) no . 56501 O(12) O(9) 2.342(8) yes . 55501 O(12) O(10) 2.335(9) yes . 55501 O(12) O(11) 2.308(9) yes . 55501 O(12) C(4) 3.377(9) yes . 65501 O(12) C(42) 3.130(10) yes . 56501 O(12) H(4) 2.521(9) no . 65501 O(12) H(32) 3.476(9) no . 56501 O(12) H(33) 3.149(9) no . 56501 O(12) H(40) 3.450(11) no . 56501 O(13) O(14) 2.332(7) yes . 55501 O(13) O(15) 2.354(7) yes . 55501 O(13) O(16) 2.354(7) yes . 55501 O(13) C(25) 3.458(8) yes . 55501 O(13) H(26) 3.562(8) no . 55501 O(14) O(13) 2.332(7) yes . 55501 O(14) O(15) 2.343(7) yes . 55501 O(14) O(16) 2.332(7) yes . 55501 O(14) N(7) 3.545(7) yes . 55501 O(14) C(22) 3.385(7) yes . 55501 O(14) C(23) 3.541(8) yes . 55501 O(14) C(33) 3.143(8) yes . 55501 O(14) C(34) 3.436(7) yes . 55501 O(14) H(34) 2.287(8) no . 55501 O(15) O(13) 2.354(7) yes . 55501 O(15) O(14) 2.343(7) yes . 55501 O(15) O(16) 2.327(7) yes . 55501 O(15) N(9) 3.358(7) yes . 55501 O(15) C(34) 3.560(8) yes . 55501 O(15) C(38) 3.477(8) yes . 55501 O(16) O(13) 2.354(7) yes . 55501 O(16) O(14) 2.332(7) yes . 55501 O(16) O(15) 2.327(7) yes . 55501 N(1) Cu(1) 2.007(5) yes . 55501 N(1) N(2) 2.682(6) yes . 55501 N(1) N(3) 2.658(7) yes . 55501 N(1) N(4) 2.658(6) yes . 55501 N(1) C(2) 2.422(7) yes . 55501 N(1) C(8) 2.451(7) yes . 55501 N(1) C(14) 2.422(7) yes . 55501 N(1) H(1) 2.012(7) no . 55501 N(1) H(2) 2.017(7) no . 55501 N(1) H(7) 2.012(7) no . 55501 N(1) H(8) 2.003(7) no . 55501 N(1) H(13) 1.996(7) no . 55501 N(1) H(14) 1.998(7) no . 55501 N(2) Cu(1) 2.054(5) yes . 55501 N(2) O(1) 3.184(7) yes . 55501 N(2) N(1) 2.682(6) yes . 55501 N(2) N(3) 3.421(7) yes . 55501 N(2) N(4) 3.497(6) yes . 55501 N(2) N(5) 3.056(7) yes . 55501 N(2) N(11) 3.169(8) yes . 45501 N(2) C(1) 2.390(7) yes . 55501 N(2) C(3) 2.377(7) yes . 55501 N(2) C(4) 2.755(8) yes . 55501 N(2) C(5) 2.387(8) yes . 55501 N(2) C(13) 3.369(7) yes . 55501 N(2) H(1) 3.142(7) no . 55501 N(2) H(2) 2.785(7) no . 55501 N(2) H(3) 3.229(8) no . 55501 N(2) H(5) 3.237(8) no . 55501 N(2) H(6) 1.963(7) no . 55501 N(2) H(14) 3.108(7) no . 55501 N(3) Cu(1) 2.045(5) yes . 55501 N(3) N(1) 2.658(7) yes . 55501 N(3) N(2) 3.421(7) yes . 55501 N(3) N(4) 3.588(7) yes . 55501 N(3) N(5) 2.985(7) yes . 55501 N(3) C(1) 3.273(8) yes . 55501 N(3) C(7) 2.392(8) yes . 55501 N(3) C(9) 2.392(7) yes . 55501 N(3) C(10) 2.761(8) yes . 55501 N(3) C(11) 2.389(8) yes . 55501 N(3) C(43) 3.480(8) yes . 55501 N(3) H(2) 2.976(7) no . 55501 N(3) H(7) 3.145(8) no . 55501 N(3) H(8) 2.799(7) no . 55501 N(3) H(9) 3.244(7) no . 55501 N(3) H(11) 3.239(8) no . 55501 N(3) H(12) 1.961(8) no . 55501 N(4) Cu(1) 2.027(5) yes . 55501 N(4) N(1) 2.658(6) yes . 55501 N(4) N(2) 3.497(6) yes . 55501 N(4) N(3) 3.588(7) yes . 55501 N(4) N(5) 3.000(7) yes . 55501 N(4) N(12) 3.269(8) yes . 55501 N(4) C(7) 3.375(8) yes . 55501 N(4) C(13) 2.383(7) yes . 55501 N(4) C(15) 2.381(8) yes . 55501 N(4) C(16) 2.742(8) yes . 55501 N(4) C(17) 2.387(8) yes . 55501 N(4) H(8) 3.095(8) no . 55501 N(4) H(13) 3.130(7) no . 55501 N(4) H(14) 2.790(7) no . 55501 N(4) H(15) 3.234(8) no . 55501 N(4) H(17) 3.239(8) no . 55501 N(4) H(18) 1.981(8) no . 55501 N(5) Cu(1) 1.961(5) yes . 55501 N(5) N(2) 3.056(7) yes . 55501 N(5) N(3) 2.985(7) yes . 55501 N(5) N(4) 3.000(7) yes . 55501 N(5) C(6) 3.330(8) yes . 55501 N(5) C(12) 3.253(8) yes . 55501 N(5) C(18) 3.227(8) yes . 55501 N(5) C(20) 2.582(8) yes . 55501 N(5) H(6) 2.849(8) no . 55501 N(5) H(12) 2.777(8) no . 55501 N(5) H(18) 2.724(8) no . 55501 N(5) H(19) 3.039(8) no . 55501 N(5) H(20) 3.032(8) no . 55501 N(5) H(21) 3.031(8) no . 55501 N(6) Cu(2) 2.021(5) yes . 55501 N(6) N(7) 2.702(6) yes . 55501 N(6) N(8) 2.672(6) yes . 55501 N(6) N(9) 2.688(6) yes . 55501 N(6) C(22) 2.451(7) yes . 55501 N(6) C(28) 2.438(7) yes . 55501 N(6) C(34) 2.465(7) yes . 55501 N(6) H(22) 2.007(7) no . 55501 N(6) H(23) 2.008(7) no . 55501 N(6) H(28) 1.994(7) no . 55501 N(6) H(29) 2.006(7) no . 55501 N(6) H(34) 1.996(7) no . 55501 N(6) H(35) 1.996(7) no . 55501 N(7) Cu(2) 2.082(4) yes . 55501 N(7) O(14) 3.545(7) yes . 55501 N(7) N(6) 2.702(6) yes . 55501 N(7) N(8) 3.456(6) yes . 55501 N(7) N(9) 3.445(6) yes . 55501 N(7) N(10) 3.092(7) yes . 55501 N(7) N(12) 3.442(8) yes . 55501 N(7) C(21) 2.411(7) yes . 55501 N(7) C(23) 2.376(7) yes . 55501 N(7) C(24) 2.755(7) yes . 55501 N(7) C(25) 2.366(7) yes . 55501 N(7) C(33) 3.397(7) yes . 55501 N(7) C(43) 3.552(9) yes . 55501 N(7) H(22) 2.821(7) no . 55501 N(7) H(23) 3.152(7) no . 55501 N(7) H(24) 3.227(8) no . 55501 N(7) H(26) 3.217(7) no . 55501 N(7) H(27) 1.980(8) no . 55501 N(7) H(34) 3.173(7) no . 55501 N(8) Cu(2) 2.043(5) yes . 55501 N(8) N(6) 2.672(6) yes . 55501 N(8) N(7) 3.456(6) yes . 55501 N(8) N(10) 2.976(7) yes . 55501 N(8) C(21) 3.295(7) yes . 55501 N(8) C(27) 2.390(7) yes . 55501 N(8) C(29) 2.380(8) yes . 55501 N(8) C(30) 2.772(8) yes . 55501 N(8) C(31) 2.395(8) yes . 55501 N(8) C(41) 3.541(8) yes . 55501 N(8) H(22) 3.004(7) no . 55501 N(8) H(28) 2.794(7) no . 55501 N(8) H(29) 3.140(7) no . 55501 N(8) H(30) 3.231(8) no . 55501 N(8) H(32) 3.245(8) no . 55501 N(8) H(33) 1.968(7) no . 55501 N(9) Cu(2) 2.024(5) yes . 55501 N(9) O(15) 3.358(7) yes . 55501 N(9) N(6) 2.688(6) yes . 55501 N(9) N(7) 3.445(6) yes . 55501 N(9) N(10) 3.009(7) yes . 55501 N(9) N(11) 3.154(8) yes . 55501 N(9) C(27) 3.447(7) yes . 55501 N(9) C(33) 2.410(7) yes . 55501 N(9) C(35) 2.388(8) yes . 55501 N(9) C(36) 2.766(8) yes . 55501 N(9) C(37) 2.385(8) yes . 55501 N(9) H(28) 3.190(7) no . 55501 N(9) H(34) 2.849(7) no . 55501 N(9) H(35) 3.136(7) no . 55501 N(9) H(36) 3.237(8) no . 55501 N(9) H(38) 3.236(8) no . 55501 N(9) H(39) 1.982(8) no . 55501 N(10) Cu(2) 1.976(5) yes . 55501 N(10) N(7) 3.092(7) yes . 55501 N(10) N(8) 2.976(7) yes . 55501 N(10) N(9) 3.009(7) yes . 55501 N(10) C(26) 3.389(8) yes . 55501 N(10) C(32) 3.234(8) yes . 55501 N(10) C(38) 3.236(8) yes . 55501 N(10) C(40) 2.574(8) yes . 55501 N(10) H(27) 2.919(8) no . 55501 N(10) H(33) 2.754(8) no . 55501 N(10) H(39) 2.734(8) no . 55501 N(10) H(40) 3.030(8) no . 55501 N(10) H(41) 3.021(8) no . 55501 N(10) H(42) 3.027(8) no . 55501 N(11) N(2) 3.169(8) yes . 65501 N(11) N(9) 3.154(8) yes . 55501 N(11) C(2) 3.284(9) yes . 65501 N(11) C(6) 3.416(9) yes . 65501 N(11) C(27) 3.457(9) yes . 55501 N(11) C(34) 3.490(9) yes . 55501 N(11) C(38) 3.273(9) yes . 55501 N(11) C(42) 2.602(11) yes . 55501 N(11) H(2) 3.148(9) no . 65501 N(11) H(28) 2.694(9) no . 55501 N(11) H(39) 3.527(9) no . 55501 N(12) N(4) 3.269(8) yes . 55501 N(12) N(7) 3.442(8) yes . 55501 N(12) C(7) 3.505(9) yes . 55501 N(12) C(8) 3.588(8) yes . 55501 N(12) C(18) 3.270(10) yes . 55501 N(12) C(21) 3.338(9) yes . 55501 N(12) C(22) 3.213(9) yes . 55501 N(12) C(44) 2.613(11) yes . 55501 N(12) H(8) 2.750(9) no . 55501 N(12) H(18) 3.506(9) no . 55501 N(12) H(22) 2.649(9) no . 55501 C(1) Cu(1) 2.829(6) yes . 55501 C(1) N(2) 2.390(7) yes . 55501 C(1) N(3) 3.273(8) yes . 55501 C(1) C(3) 2.520(8) yes . 55501 C(1) C(7) 2.442(8) yes . 55501 C(1) C(8) 3.058(8) yes . 55501 C(1) C(13) 2.445(8) yes . 55501 C(1) H(3) 2.708(8) no . 55501 C(1) H(7) 2.525(8) no . 55501 C(1) H(8) 3.242(8) no . 55501 C(1) H(13) 2.822(8) no . 55501 C(1) H(14) 2.471(8) no . 55501 C(2) Cu(1) 2.839(6) yes . 55501 C(2) O(1) 3.391(8) yes . 55501 C(2) N(1) 2.422(7) yes . 55501 C(2) N(11) 3.284(9) yes . 45501 C(2) C(4) 2.384(8) yes . 55501 C(2) C(5) 2.729(9) yes . 55501 C(2) C(6) 2.299(8) yes . 55501 C(2) C(13) 3.068(8) yes . 55501 C(2) H(1) 2.006(8) no . 55501 C(2) H(2) 2.010(8) no . 55501 C(2) H(3) 2.039(8) no . 55501 C(2) H(4) 3.247(8) no . 55501 C(2) H(6) 3.153(8) no . 55501 C(2) H(14) 2.702(8) no . 55501 C(3) N(2) 2.377(7) yes . 55501 C(3) C(1) 2.520(8) yes . 55501 C(3) C(5) 2.368(9) yes . 55501 C(3) C(6) 2.710(9) yes . 55501 C(3) H(1) 2.617(8) no . 55501 C(3) H(2) 2.950(8) no . 55501 C(3) H(4) 2.027(9) no . 55501 C(3) H(5) 3.233(9) no . 55501 C(3) H(14) 3.483(8) no . 55501 C(3) H(28) 3.147(8) no . 45501 C(3) H(42) 3.538(9) no . 46501 C(4) O(9) 3.352(8) yes . 45501 C(4) O(12) 3.377(9) yes . 45501 C(4) N(2) 2.755(8) yes . 55501 C(4) C(2) 2.384(8) yes . 55501 C(4) C(6) 2.379(9) yes . 55501 C(4) C(27) 3.557(8) yes . 45501 C(4) H(3) 2.028(10) no . 55501 C(4) H(5) 2.025(10) no . 55501 C(4) H(6) 3.233(9) no . 55501 C(4) H(28) 2.942(9) no . 45501 C(4) H(29) 3.324(8) no . 45501 C(5) N(2) 2.387(8) yes . 55501 C(5) C(2) 2.729(9) yes . 55501 C(5) C(3) 2.368(9) yes . 55501 C(5) H(3) 3.229(9) no . 55501 C(5) H(4) 2.017(9) no . 55501 C(5) H(6) 2.045(9) no . 55501 C(5) H(28) 3.391(8) no . 45501 C(5) H(30) 3.588(8) no . 45501 C(6) Cu(1) 3.056(6) yes . 55501 C(6) O(1) 3.299(8) yes . 55501 C(6) N(5) 3.330(8) yes . 55501 C(6) N(11) 3.416(9) yes . 45501 C(6) C(2) 2.299(8) yes . 55501 C(6) C(3) 2.710(9) yes . 55501 C(6) C(4) 2.379(9) yes . 55501 C(6) H(4) 3.245(9) no . 55501 C(6) H(5) 2.063(8) no . 55501 C(7) Cu(1) 2.820(6) yes . 55501 C(7) N(3) 2.392(8) yes . 55501 C(7) N(4) 3.375(8) yes . 55501 C(7) N(12) 3.505(9) yes . 55501 C(7) C(1) 2.442(8) yes . 55501 C(7) C(9) 2.517(9) yes . 55501 C(7) C(13) 2.459(8) yes . 55501 C(7) C(14) 3.115(8) yes . 55501 C(7) H(1) 2.817(8) no . 55501 C(7) H(2) 2.469(8) no . 55501 C(7) H(9) 2.703(9) no . 55501 C(7) H(13) 2.519(8) no . 55501 C(7) H(14) 3.246(8) no . 55501 C(7) H(24) 3.529(8) no . 55501 C(8) Cu(1) 2.871(6) yes . 55501 C(8) N(1) 2.451(7) yes . 55501 C(8) N(12) 3.588(8) yes . 55501 C(8) C(1) 3.058(8) yes . 55501 C(8) C(10) 2.354(9) yes . 55501 C(8) C(11) 2.710(9) yes . 55501 C(8) C(12) 2.295(8) yes . 55501 C(8) C(43) 3.539(9) yes . 55501 C(8) H(2) 2.667(8) no . 55501 C(8) H(7) 2.028(8) no . 55501 C(8) H(8) 2.025(8) no . 55501 C(8) H(9) 2.017(8) no . 55501 C(8) H(10) 3.215(9) no . 55501 C(8) H(12) 3.154(8) no . 55501 C(9) N(3) 2.392(7) yes . 55501 C(9) C(7) 2.517(9) yes . 55501 C(9) C(11) 2.387(9) yes . 55501 C(9) C(12) 2.725(9) yes . 55501 C(9) H(2) 3.432(9) no . 55501 C(9) H(7) 2.621(9) no . 55501 C(9) H(8) 2.947(9) no . 55501 C(9) H(10) 2.036(10) no . 55501 C(9) H(11) 3.252(10) no . 55501 C(9) H(38) 3.284(9) no . 45501 C(10) N(3) 2.761(8) yes . 55501 C(10) C(8) 2.354(9) yes . 55501 C(10) C(12) 2.380(9) yes . 55501 C(10) H(9) 2.047(9) no . 55501 C(10) H(11) 2.029(10) no . 55501 C(10) H(12) 3.234(9) no . 55501 C(10) H(38) 3.178(9) no . 45501 C(11) N(3) 2.389(8) yes . 55501 C(11) C(8) 2.710(9) yes . 55501 C(11) C(9) 2.387(9) yes . 55501 C(11) H(9) 3.251(9) no . 55501 C(11) H(10) 2.021(10) no . 55501 C(11) H(12) 2.041(9) no . 55501 C(12) Cu(1) 3.045(6) yes . 55501 C(12) N(5) 3.253(8) yes . 55501 C(12) C(8) 2.295(8) yes . 55501 C(12) C(9) 2.725(9) yes . 55501 C(12) C(10) 2.380(9) yes . 55501 C(12) C(41) 3.524(9) yes . 45501 C(12) H(10) 3.245(9) no . 55501 C(12) H(11) 2.061(9) no . 55501 C(13) Cu(1) 2.823(6) yes . 55501 C(13) O(1) 3.410(8) yes . 55501 C(13) O(3) 3.361(7) yes . 55501 C(13) O(5) 3.559(8) yes . 55501 C(13) N(2) 3.369(7) yes . 55501 C(13) N(4) 2.383(7) yes . 55501 C(13) C(1) 2.445(8) yes . 55501 C(13) C(2) 3.068(8) yes . 55501 C(13) C(7) 2.459(8) yes . 55501 C(13) C(15) 2.541(8) yes . 55501 C(13) H(1) 2.509(8) no . 55501 C(13) H(2) 3.237(8) no . 55501 C(13) H(7) 2.806(8) no . 55501 C(13) H(8) 2.512(8) no . 55501 C(13) H(15) 2.736(8) no . 55501 C(14) Cu(1) 2.824(6) yes . 55501 C(14) O(1) 3.544(8) yes . 55501 C(14) O(3) 3.490(7) yes . 55501 C(14) N(1) 2.422(7) yes . 55501 C(14) C(7) 3.115(8) yes . 55501 C(14) C(16) 2.376(9) yes . 55501 C(14) C(17) 2.730(9) yes . 55501 C(14) C(18) 2.301(9) yes . 55501 C(14) H(8) 2.759(8) no . 55501 C(14) H(13) 2.024(8) no . 55501 C(14) H(14) 2.024(8) no . 55501 C(14) H(15) 2.056(9) no . 55501 C(14) H(16) 3.242(9) no . 55501 C(14) H(18) 3.152(9) no . 55501 C(15) O(3) 3.511(8) yes . 55501 C(15) O(6) 3.486(9) yes . 55501 C(15) N(4) 2.381(8) yes . 55501 C(15) C(13) 2.541(8) yes . 55501 C(15) C(17) 2.393(10) yes . 55501 C(15) C(18) 2.726(9) yes . 55501 C(15) H(8) 3.567(9) no . 55501 C(15) H(13) 2.640(8) no . 55501 C(15) H(14) 2.966(8) no . 55501 C(15) H(16) 2.031(9) no . 55501 C(15) H(17) 3.257(10) no . 55501 C(15) H(22) 3.507(9) no . 55501 C(16) O(9) 3.556(8) yes . 55501 C(16) O(11) 3.447(9) yes . 55501 C(16) N(4) 2.742(8) yes . 55501 C(16) C(14) 2.376(9) yes . 55501 C(16) C(18) 2.362(9) yes . 55501 C(16) H(15) 2.043(10) no . 55501 C(16) H(17) 2.034(10) no . 55501 C(16) H(18) 3.220(9) no . 55501 C(16) H(22) 3.380(9) no . 55501 C(17) N(4) 2.387(8) yes . 55501 C(17) C(14) 2.730(9) yes . 55501 C(17) C(15) 2.393(10) yes . 55501 C(17) H(15) 3.256(10) no . 55501 C(17) H(16) 2.014(10) no . 55501 C(17) H(18) 2.026(9) no . 55501 C(18) Cu(1) 3.024(6) yes . 55501 C(18) N(5) 3.227(8) yes . 55501 C(18) N(12) 3.270(10) yes . 55501 C(18) C(14) 2.301(9) yes . 55501 C(18) C(15) 2.726(9) yes . 55501 C(18) C(16) 2.362(9) yes . 55501 C(18) H(16) 3.223(9) no . 55501 C(18) H(17) 2.044(9) no . 55501 C(19) Cu(1) 3.087(6) yes . 55501 C(19) H(6) 3.288(8) no . 55501 C(19) H(12) 3.151(9) no . 55501 C(19) H(18) 3.064(9) no . 55501 C(19) H(19) 1.984(9) no . 55501 C(19) H(20) 1.987(9) no . 55501 C(19) H(21) 1.985(8) no . 55501 C(20) N(5) 2.582(8) yes . 55501 C(21) Cu(2) 2.844(6) yes . 55501 C(21) O(7) 3.451(7) yes . 55501 C(21) N(7) 2.411(7) yes . 55501 C(21) N(8) 3.295(7) yes . 55501 C(21) N(12) 3.338(9) yes . 55501 C(21) C(23) 2.548(8) yes . 55501 C(21) C(27) 2.430(8) yes . 55501 C(21) C(28) 3.056(8) yes . 55501 C(21) C(33) 2.437(8) yes . 55501 C(21) H(24) 2.726(8) no . 55501 C(21) H(28) 3.227(8) no . 55501 C(21) H(29) 2.511(8) no . 55501 C(21) H(34) 2.431(8) no . 55501 C(21) H(35) 2.849(8) no . 55501 C(22) Cu(2) 2.869(5) yes . 55501 C(22) O(14) 3.385(7) yes . 55501 C(22) N(6) 2.451(7) yes . 55501 C(22) N(12) 3.213(9) yes . 55501 C(22) C(24) 2.385(8) yes . 55501 C(22) C(25) 2.716(8) yes . 55501 C(22) C(26) 2.311(8) yes . 55501 C(22) C(33) 3.112(8) yes . 55501 C(22) H(22) 2.031(8) no . 55501 C(22) H(23) 2.025(8) no . 55501 C(22) H(24) 2.034(8) no . 55501 C(22) H(25) 3.249(8) no . 55501 C(22) H(27) 3.165(8) no . 55501 C(22) H(34) 2.747(8) no . 55501 C(23) O(7) 3.384(8) yes . 55501 C(23) O(14) 3.541(8) yes . 55501 C(23) N(7) 2.376(7) yes . 55501 C(23) C(21) 2.548(8) yes . 55501 C(23) C(25) 2.361(9) yes . 55501 C(23) C(26) 2.705(9) yes . 55501 C(23) H(8) 3.010(8) no . 55501 C(23) H(22) 2.962(8) no . 55501 C(23) H(23) 2.650(8) no . 55501 C(23) H(25) 2.029(8) no . 55501 C(23) H(26) 3.223(9) no . 55501 C(23) H(34) 3.545(8) no . 55501 C(24) N(7) 2.755(7) yes . 55501 C(24) C(22) 2.385(8) yes . 55501 C(24) C(26) 2.364(9) yes . 55501 C(24) H(7) 3.502(8) no . 55501 C(24) H(8) 3.312(9) no . 55501 C(24) H(9) 3.214(9) no . 55501 C(24) H(24) 2.029(9) no . 55501 C(24) H(26) 2.021(10) no . 55501 C(24) H(27) 3.218(9) no . 55501 C(25) O(13) 3.458(8) yes . 55501 C(25) N(7) 2.366(7) yes . 55501 C(25) C(22) 2.716(8) yes . 55501 C(25) C(23) 2.361(9) yes . 55501 C(25) H(9) 3.498(9) no . 55501 C(25) H(24) 3.226(9) no . 55501 C(25) H(25) 2.026(9) no . 55501 C(25) H(27) 2.006(9) no . 55501 C(26) Cu(2) 3.103(6) yes . 55501 C(26) N(10) 3.389(8) yes . 55501 C(26) C(22) 2.311(8) yes . 55501 C(26) C(23) 2.705(9) yes . 55501 C(26) C(24) 2.364(9) yes . 55501 C(26) H(25) 3.226(9) no . 55501 C(26) H(26) 2.017(8) no . 55501 C(27) Cu(2) 2.813(6) yes . 55501 C(27) N(8) 2.390(7) yes . 55501 C(27) N(9) 3.447(7) yes . 55501 C(27) N(11) 3.457(9) yes . 55501 C(27) C(4) 3.557(8) yes . 65501 C(27) C(21) 2.430(8) yes . 55501 C(27) C(29) 2.516(8) yes . 55501 C(27) C(33) 2.454(8) yes . 55501 C(27) C(34) 3.212(8) yes . 55501 C(27) H(4) 3.445(9) no . 65501 C(27) H(22) 2.445(8) no . 55501 C(27) H(23) 2.817(8) no . 55501 C(27) H(30) 2.698(8) no . 55501 C(27) H(34) 3.221(8) no . 55501 C(27) H(35) 2.482(8) no . 55501 C(28) Cu(2) 2.847(6) yes . 55501 C(28) N(6) 2.438(7) yes . 55501 C(28) C(21) 3.056(8) yes . 55501 C(28) C(30) 2.384(9) yes . 55501 C(28) C(31) 2.733(9) yes . 55501 C(28) C(32) 2.304(8) yes . 55501 C(28) H(22) 2.668(8) no . 55501 C(28) H(28) 2.006(8) no . 55501 C(28) H(29) 2.015(8) no . 55501 C(28) H(30) 2.024(8) no . 55501 C(28) H(31) 3.245(9) no . 55501 C(28) H(33) 3.158(8) no . 55501 C(29) O(9) 3.266(8) yes . 55501 C(29) N(8) 2.380(8) yes . 55501 C(29) C(27) 2.516(8) yes . 55501 C(29) C(31) 2.388(9) yes . 55501 C(29) C(32) 2.714(9) yes . 55501 C(29) H(17) 3.354(9) no . 55501 C(29) H(22) 3.466(8) no . 55501 C(29) H(28) 2.928(8) no . 55501 C(29) H(29) 2.622(8) no . 55501 C(29) H(31) 2.041(9) no . 55501 C(29) H(32) 3.254(9) no . 55501 C(30) N(8) 2.772(8) yes . 55501 C(30) C(28) 2.384(9) yes . 55501 C(30) C(32) 2.386(9) yes . 55501 C(30) H(17) 3.474(9) no . 55501 C(30) H(30) 2.038(9) no . 55501 C(30) H(32) 2.043(9) no . 55501 C(30) H(33) 3.242(9) no . 55501 C(31) N(8) 2.395(8) yes . 55501 C(31) C(28) 2.733(9) yes . 55501 C(31) C(29) 2.388(9) yes . 55501 C(31) H(30) 3.250(9) no . 55501 C(31) H(31) 2.040(9) no . 55501 C(31) H(33) 2.033(9) no . 55501 C(32) Cu(2) 3.055(6) yes . 55501 C(32) N(10) 3.234(8) yes . 55501 C(32) C(28) 2.304(8) yes . 55501 C(32) C(29) 2.714(9) yes . 55501 C(32) C(30) 2.386(9) yes . 55501 C(32) H(31) 3.253(9) no . 55501 C(32) H(32) 2.054(9) no . 55501 C(33) Cu(2) 2.851(6) yes . 55501 C(33) O(14) 3.143(8) yes . 55501 C(33) N(7) 3.397(7) yes . 55501 C(33) N(9) 2.410(7) yes . 55501 C(33) C(21) 2.437(8) yes . 55501 C(33) C(22) 3.112(8) yes . 55501 C(33) C(27) 2.454(8) yes . 55501 C(33) C(35) 2.536(8) yes . 55501 C(33) H(22) 3.225(8) no . 55501 C(33) H(23) 2.489(8) no . 55501 C(33) H(28) 2.502(8) no . 55501 C(33) H(29) 2.802(8) no . 55501 C(33) H(36) 2.710(8) no . 55501 C(33) H(41) 3.349(8) no . 56501 C(34) Cu(2) 2.840(6) yes . 55501 C(34) O(14) 3.436(7) yes . 55501 C(34) O(15) 3.560(8) yes . 55501 C(34) N(6) 2.465(7) yes . 55501 C(34) N(11) 3.490(9) yes . 55501 C(34) C(27) 3.212(8) yes . 55501 C(34) C(36) 2.380(8) yes . 55501 C(34) C(37) 2.714(8) yes . 55501 C(34) C(38) 2.299(8) yes . 55501 C(34) H(28) 2.881(7) no . 55501 C(34) H(34) 2.033(8) no . 55501 C(34) H(35) 2.038(8) no . 55501 C(34) H(36) 2.039(8) no . 55501 C(34) H(37) 3.244(8) no . 55501 C(34) H(39) 3.155(8) no . 55501 C(35) N(9) 2.388(8) yes . 55501 C(35) C(33) 2.536(8) yes . 55501 C(35) C(37) 2.383(9) yes . 55501 C(35) C(38) 2.724(9) yes . 55501 C(35) H(2) 3.206(8) no . 65501 C(35) H(34) 2.907(8) no . 55501 C(35) H(35) 2.656(8) no . 55501 C(35) H(37) 2.040(8) no . 55501 C(35) H(38) 3.246(9) no . 55501 C(36) N(9) 2.766(8) yes . 55501 C(36) C(34) 2.380(8) yes . 55501 C(36) C(38) 2.376(9) yes . 55501 C(36) H(2) 3.006(8) no . 65501 C(36) H(36) 2.049(9) no . 55501 C(36) H(38) 2.027(9) no . 55501 C(36) H(39) 3.230(9) no . 55501 C(37) N(9) 2.385(8) yes . 55501 C(37) C(34) 2.714(8) yes . 55501 C(37) C(35) 2.383(9) yes . 55501 C(37) H(36) 3.249(9) no . 55501 C(37) H(37) 2.028(9) no . 55501 C(37) H(39) 2.022(9) no . 55501 C(38) Cu(2) 3.032(6) yes . 55501 C(38) O(15) 3.477(8) yes . 55501 C(38) N(10) 3.236(8) yes . 55501 C(38) N(11) 3.273(9) yes . 55501 C(38) C(34) 2.299(8) yes . 55501 C(38) C(35) 2.724(9) yes . 55501 C(38) C(36) 2.376(9) yes . 55501 C(38) H(37) 3.240(9) no . 55501 C(38) H(38) 2.038(8) no . 55501 C(39) Cu(2) 3.101(6) yes . 55501 C(39) H(27) 3.420(8) no . 55501 C(39) H(33) 3.043(9) no . 55501 C(39) H(39) 3.106(8) no . 55501 C(39) H(40) 1.980(9) no . 55501 C(39) H(41) 1.971(9) no . 55501 C(39) H(42) 1.976(8) no . 55501 C(40) N(10) 2.574(8) yes . 55501 C(41) N(8) 3.541(8) yes . 55501 C(41) C(12) 3.524(9) yes . 65501 C(41) H(12) 3.304(9) no . 65501 C(41) H(28) 3.447(9) no . 55501 C(42) N(11) 2.602(11) yes . 55501 C(42) H(12) 3.353(10) no . 65501 C(43) N(3) 3.480(8) yes . 55501 C(43) N(7) 3.552(9) yes . 55501 C(43) C(8) 3.539(9) yes . 55501 C(43) H(8) 3.316(10) no . 55501 C(43) H(22) 3.550(10) no . 55501 C(44) N(12) 2.613(11) yes . 55501 H(1) N(1) 2.012(7) no . 55501 H(1) N(2) 3.142(7) no . 55501 H(1) C(2) 2.006(8) no . 55501 H(1) C(3) 2.617(8) no . 55501 H(1) C(7) 2.817(8) no . 55501 H(1) C(13) 2.509(8) no . 55501 H(2) Cu(1) 3.120(5) no . 55501 H(2) N(1) 2.017(7) no . 55501 H(2) N(2) 2.785(7) no . 55501 H(2) N(3) 2.976(7) no . 55501 H(2) N(11) 3.148(9) no . 45501 H(2) C(2) 2.010(8) no . 55501 H(2) C(3) 2.950(8) no . 55501 H(2) C(7) 2.469(8) no . 55501 H(2) C(8) 2.667(8) no . 55501 H(2) C(9) 3.432(9) no . 55501 H(2) C(13) 3.237(8) no . 55501 H(2) C(35) 3.206(8) no . 45501 H(2) C(36) 3.006(8) no . 45501 H(3) N(2) 3.229(8) no . 55501 H(3) C(1) 2.708(8) no . 55501 H(3) C(2) 2.039(8) no . 55501 H(3) C(4) 2.028(10) no . 55501 H(3) C(5) 3.229(9) no . 55501 H(4) Cl(3) 3.035(7) no . 45501 H(4) O(9) 2.619(8) no . 45501 H(4) O(12) 2.521(9) no . 45501 H(4) C(2) 3.247(8) no . 55501 H(4) C(3) 2.027(9) no . 55501 H(4) C(5) 2.017(9) no . 55501 H(4) C(6) 3.245(9) no . 55501 H(4) C(27) 3.445(9) no . 45501 H(5) O(9) 3.144(8) no . 45501 H(5) N(2) 3.237(8) no . 55501 H(5) C(3) 3.233(9) no . 55501 H(5) C(4) 2.025(10) no . 55501 H(5) C(6) 2.063(8) no . 55501 H(6) Cu(1) 3.158(6) no . 55501 H(6) N(2) 1.963(7) no . 55501 H(6) N(5) 2.849(8) no . 55501 H(6) C(2) 3.153(8) no . 55501 H(6) C(4) 3.233(9) no . 55501 H(6) C(5) 2.045(9) no . 55501 H(6) C(19) 3.288(8) no . 55501 H(7) N(1) 2.012(7) no . 55501 H(7) N(3) 3.145(8) no . 55501 H(7) C(1) 2.525(8) no . 55501 H(7) C(8) 2.028(8) no . 55501 H(7) C(9) 2.621(9) no . 55501 H(7) C(13) 2.806(8) no . 55501 H(7) C(24) 3.502(8) no . 55501 H(8) Cu(1) 3.079(6) no . 55501 H(8) N(1) 2.003(7) no . 55501 H(8) N(3) 2.799(7) no . 55501 H(8) N(4) 3.095(8) no . 55501 H(8) N(12) 2.750(9) no . 55501 H(8) C(1) 3.242(8) no . 55501 H(8) C(8) 2.025(8) no . 55501 H(8) C(9) 2.947(9) no . 55501 H(8) C(13) 2.512(8) no . 55501 H(8) C(14) 2.759(8) no . 55501 H(8) C(15) 3.567(9) no . 55501 H(8) C(23) 3.010(8) no . 55501 H(8) C(24) 3.312(9) no . 55501 H(8) C(43) 3.316(10) no . 55501 H(9) N(3) 3.244(7) no . 55501 H(9) C(7) 2.703(9) no . 55501 H(9) C(8) 2.017(8) no . 55501 H(9) C(10) 2.047(9) no . 55501 H(9) C(11) 3.251(9) no . 55501 H(9) C(24) 3.214(9) no . 55501 H(9) C(25) 3.498(9) no . 55501 H(10) C(8) 3.215(9) no . 55501 H(10) C(9) 2.036(10) no . 55501 H(10) C(11) 2.021(10) no . 55501 H(10) C(12) 3.245(9) no . 55501 H(11) N(3) 3.239(8) no . 55501 H(11) C(9) 3.252(10) no . 55501 H(11) C(10) 2.029(10) no . 55501 H(11) C(12) 2.061(9) no . 55501 H(12) Cu(1) 3.141(6) no . 55501 H(12) N(3) 1.961(8) no . 55501 H(12) N(5) 2.777(8) no . 55501 H(12) C(8) 3.154(8) no . 55501 H(12) C(10) 3.234(9) no . 55501 H(12) C(11) 2.041(9) no . 55501 H(12) C(19) 3.151(9) no . 55501 H(12) C(41) 3.304(9) no . 45501 H(12) C(42) 3.353(10) no . 45501 H(13) O(3) 3.597(7) no . 55501 H(13) O(5) 2.649(8) no . 55501 H(13) N(1) 1.996(7) no . 55501 H(13) N(4) 3.130(7) no . 55501 H(13) C(1) 2.822(8) no . 55501 H(13) C(7) 2.519(8) no . 55501 H(13) C(14) 2.024(8) no . 55501 H(13) C(15) 2.640(8) no . 55501 H(14) Cu(1) 3.127(6) no . 55501 H(14) Cl(1) 3.192(6) no . 55501 H(14) O(1) 2.640(8) no . 55501 H(14) O(3) 2.668(7) no . 55501 H(14) N(1) 1.998(7) no . 55501 H(14) N(2) 3.108(7) no . 55501 H(14) N(4) 2.790(7) no . 55501 H(14) C(1) 2.471(8) no . 55501 H(14) C(2) 2.702(8) no . 55501 H(14) C(3) 3.483(8) no . 55501 H(14) C(7) 3.246(8) no . 55501 H(14) C(14) 2.024(8) no . 55501 H(14) C(15) 2.966(8) no . 55501 H(15) Cl(2) 3.265(7) no . 55501 H(15) O(3) 3.416(8) no . 55501 H(15) O(5) 2.906(9) no . 55501 H(15) O(6) 2.583(9) no . 55501 H(15) N(4) 3.234(8) no . 55501 H(15) C(13) 2.736(8) no . 55501 H(15) C(14) 2.056(9) no . 55501 H(15) C(16) 2.043(10) no . 55501 H(15) C(17) 3.256(10) no . 55501 H(16) Cl(3) 3.065(7) no . 55501 H(16) O(9) 2.689(8) no . 55501 H(16) O(10) 3.386(9) no . 55501 H(16) O(11) 2.560(9) no . 55501 H(16) C(14) 3.242(9) no . 55501 H(16) C(15) 2.031(9) no . 55501 H(16) C(17) 2.014(10) no . 55501 H(16) C(18) 3.223(9) no . 55501 H(17) N(4) 3.239(8) no . 55501 H(17) C(15) 3.257(10) no . 55501 H(17) C(16) 2.034(10) no . 55501 H(17) C(18) 2.044(9) no . 55501 H(17) C(29) 3.354(9) no . 55501 H(17) C(30) 3.474(9) no . 55501 H(18) Cu(1) 3.115(6) no . 55501 H(18) N(4) 1.981(8) no . 55501 H(18) N(5) 2.724(8) no . 55501 H(18) N(12) 3.506(9) no . 55501 H(18) C(14) 3.152(9) no . 55501 H(18) C(16) 3.220(9) no . 55501 H(18) C(17) 2.026(9) no . 55501 H(18) C(19) 3.064(9) no . 55501 H(19) N(5) 3.039(8) no . 55501 H(19) C(19) 1.984(9) no . 55501 H(20) N(5) 3.032(8) no . 55501 H(20) C(19) 1.987(9) no . 55501 H(21) N(5) 3.031(8) no . 55501 H(21) C(19) 1.985(8) no . 55501 H(22) Cu(2) 3.140(6) no . 55501 H(22) N(6) 2.007(7) no . 55501 H(22) N(7) 2.821(7) no . 55501 H(22) N(8) 3.004(7) no . 55501 H(22) N(12) 2.649(9) no . 55501 H(22) C(15) 3.507(9) no . 55501 H(22) C(16) 3.380(9) no . 55501 H(22) C(22) 2.031(8) no . 55501 H(22) C(23) 2.962(8) no . 55501 H(22) C(27) 2.445(8) no . 55501 H(22) C(28) 2.668(8) no . 55501 H(22) C(29) 3.466(8) no . 55501 H(22) C(33) 3.225(8) no . 55501 H(22) C(43) 3.550(10) no . 55501 H(23) Cl(2) 3.407(6) no . 55501 H(23) O(6) 3.438(8) no . 55501 H(23) O(7) 2.581(7) no . 55501 H(23) N(6) 2.008(7) no . 55501 H(23) N(7) 3.152(7) no . 55501 H(23) C(22) 2.025(8) no . 55501 H(23) C(23) 2.650(8) no . 55501 H(23) C(27) 2.817(8) no . 55501 H(23) C(33) 2.489(8) no . 55501 H(24) Cl(2) 3.228(7) no . 55501 H(24) O(5) 2.660(8) no . 55501 H(24) O(7) 2.705(8) no . 55501 H(24) N(7) 3.227(8) no . 55501 H(24) C(7) 3.529(8) no . 55501 H(24) C(21) 2.726(8) no . 55501 H(24) C(22) 2.034(8) no . 55501 H(24) C(24) 2.029(9) no . 55501 H(24) C(25) 3.226(9) no . 55501 H(25) C(22) 3.249(8) no . 55501 H(25) C(23) 2.029(8) no . 55501 H(25) C(25) 2.026(9) no . 55501 H(25) C(26) 3.226(9) no . 55501 H(26) O(13) 3.562(8) no . 55501 H(26) N(7) 3.217(7) no . 55501 H(26) C(23) 3.223(9) no . 55501 H(26) C(24) 2.021(10) no . 55501 H(26) C(26) 2.017(8) no . 55501 H(27) Cu(2) 3.204(6) no . 55501 H(27) N(7) 1.980(8) no . 55501 H(27) N(10) 2.919(8) no . 55501 H(27) C(22) 3.165(8) no . 55501 H(27) C(24) 3.218(9) no . 55501 H(27) C(25) 2.006(9) no . 55501 H(27) C(39) 3.420(8) no . 55501 H(28) Cu(2) 3.073(6) no . 55501 H(28) N(6) 1.994(7) no . 55501 H(28) N(8) 2.794(7) no . 55501 H(28) N(9) 3.190(7) no . 55501 H(28) N(11) 2.694(9) no . 55501 H(28) C(3) 3.147(8) no . 65501 H(28) C(4) 2.942(9) no . 65501 H(28) C(5) 3.391(8) no . 65501 H(28) C(21) 3.227(8) no . 55501 H(28) C(28) 2.006(8) no . 55501 H(28) C(29) 2.928(8) no . 55501 H(28) C(33) 2.502(8) no . 55501 H(28) C(34) 2.881(7) no . 55501 H(28) C(41) 3.447(9) no . 55501 H(29) O(9) 2.837(8) no . 55501 H(29) N(6) 2.006(7) no . 55501 H(29) N(8) 3.140(7) no . 55501 H(29) C(4) 3.324(8) no . 65501 H(29) C(21) 2.511(8) no . 55501 H(29) C(28) 2.015(8) no . 55501 H(29) C(29) 2.622(8) no . 55501 H(29) C(33) 2.802(8) no . 55501 H(30) O(9) 2.370(8) no . 55501 H(30) N(8) 3.231(8) no . 55501 H(30) C(5) 3.588(8) no . 65501 H(30) C(27) 2.698(8) no . 55501 H(30) C(28) 2.024(8) no . 55501 H(30) C(30) 2.038(9) no . 55501 H(30) C(31) 3.250(9) no . 55501 H(31) C(28) 3.245(9) no . 55501 H(31) C(29) 2.041(9) no . 55501 H(31) C(31) 2.040(9) no . 55501 H(31) C(32) 3.253(9) no . 55501 H(32) N(8) 3.245(8) no . 55501 H(32) C(29) 3.254(9) no . 55501 H(32) C(30) 2.043(9) no . 55501 H(32) C(32) 2.054(9) no . 55501 H(33) Cu(2) 3.150(6) no . 55501 H(33) N(8) 1.968(7) no . 55501 H(33) N(10) 2.754(8) no . 55501 H(33) C(28) 3.158(8) no . 55501 H(33) C(30) 3.242(9) no . 55501 H(33) C(31) 2.033(9) no . 55501 H(33) C(39) 3.043(9) no . 55501 H(34) Cu(2) 3.210(6) no . 55501 H(34) Cl(4) 3.506(6) no . 55501 H(34) O(7) 3.378(7) no . 55501 H(34) O(14) 2.287(8) no . 55501 H(34) N(6) 1.996(7) no . 55501 H(34) N(7) 3.173(7) no . 55501 H(34) N(9) 2.849(7) no . 55501 H(34) C(21) 2.431(8) no . 55501 H(34) C(22) 2.747(8) no . 55501 H(34) C(23) 3.545(8) no . 55501 H(34) C(27) 3.221(8) no . 55501 H(34) C(34) 2.033(8) no . 55501 H(34) C(35) 2.907(8) no . 55501 H(35) N(6) 1.996(7) no . 55501 H(35) N(9) 3.136(7) no . 55501 H(35) C(21) 2.849(8) no . 55501 H(35) C(27) 2.482(8) no . 55501 H(35) C(34) 2.038(8) no . 55501 H(35) C(35) 2.656(8) no . 55501 H(35) C(40) 2.980(8) no . 56501 H(36) N(9) 3.237(8) no . 55501 H(36) C(33) 2.710(8) no . 55501 H(36) C(34) 2.039(8) no . 55501 H(36) C(36) 2.049(9) no . 55501 H(36) C(37) 3.249(9) no . 55501 H(37) C(34) 3.244(8) no . 55501 H(37) C(35) 2.040(8) no . 55501 H(37) C(37) 2.028(9) no . 55501 H(37) C(38) 3.240(9) no . 55501 H(38) N(9) 3.236(8) no . 55501 H(38) C(9) 3.284(9) no . 65501 H(38) C(10) 3.178(9) no . 65501 H(38) C(35) 3.246(9) no . 55501 H(38) C(36) 2.027(9) no . 55501 H(38) C(38) 2.038(8) no . 55501 H(39) Cu(2) 3.128(6) no . 55501 H(39) N(9) 1.982(8) no . 55501 H(39) N(10) 2.734(8) no . 55501 H(39) N(11) 3.527(9) no . 55501 H(39) C(34) 3.155(8) no . 55501 H(39) C(36) 3.230(9) no . 55501 H(39) C(37) 2.022(9) no . 55501 H(39) C(39) 3.106(8) no . 55501 H(40) N(10) 3.030(8) no . 55501 H(40) C(39) 1.980(9) no . 55501 H(41) N(10) 3.021(8) no . 55501 H(41) C(39) 1.971(9) no . 55501 H(42) N(10) 3.027(8) no . 55501 H(42) C(39) 1.976(8) no . 55501 #=========================================================================== #== # End of CIF #=========================================================================== #==