# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_(I_CH3CN)_dbl14a _database_code_depnum_ccdc_archive 'CCDC 899793' #TrackingRef '13677_web_deposit_cif_file_0_DmitryYufit_1346662394.2Fin_ChemComm.cif' _audit_creation_date 2012-07-03 _audit_creation_method ; Olex2 1.2-beta (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C108 H104 Cu4 N16 O4, 10(C2 H3 N), H2 O' _chemical_formula_sum 'C128 H136 Cu4 N26 O5' _chemical_formula_weight 2372.79 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 18.2124(7) _cell_length_b 19.5173(8) _cell_length_c 21.1956(8) _cell_angle_alpha 100.234(10) _cell_angle_beta 102.677(10) _cell_angle_gamma 116.684(10) _cell_volume 6229.2(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7675 _cell_measurement_temperature 120 _cell_measurement_theta_max 26.69 _cell_measurement_theta_min 2.24 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_T_max 0.8879 _exptl_absorpt_correction_T_min 0.4395 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2006/1 (Bruker,2006) was used for absorption correction. R(int) was 0.0688 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.4950. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour black _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2492 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _exptl_special_details ; The data collection nominally covered a full sphere of reciprocal space by a combination of 5 sets of \w scans each set at different \f and/or 2\q angles and each scan (15.00 s exposure) covering -0.300\ degrees in \w. The crystal to detector distance was 4.85 cm. ; _diffrn_reflns_av_R_equivalents 0.1626 _diffrn_reflns_av_unetI/netI 0.1901 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 91291 _diffrn_reflns_theta_full 28.00 _diffrn_reflns_theta_max 28.00 _diffrn_reflns_theta_min 1.27 _diffrn_ambient_temperature 120.0 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 6000 area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _diffrn_source_type 'sealed X-ray tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 12998 _reflns_number_total 30032 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 1.246 _refine_diff_density_min -1.123 _refine_diff_density_rms 0.101 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.924 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1473 _refine_ls_number_reflns 30032 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1819 _refine_ls_R_factor_gt 0.0653 _refine_ls_restrained_S_all 0.924 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1462 _refine_ls_wR_factor_ref 0.1787 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 Cu1 Cu 0.41917(4) 0.90649(4) 0.73207(3) 0.02351(15) Uani 1 1 d . . . Cu2 Cu 0.90282(4) 1.00864(4) 0.87517(3) 0.02283(15) Uani 1 1 d . . . Cu3 Cu 0.83960(4) 0.74608(4) 0.51467(3) 0.02391(15) Uani 1 1 d . . . Cu4 Cu 0.35688(4) 0.66431(3) 0.36397(3) 0.02068(14) Uani 1 1 d . . . O1 O 0.3440(2) 0.9155(2) 0.77783(16) 0.0254(8) Uani 1 1 d . . . O2 O 1.0023(2) 1.07881(19) 0.95281(15) 0.0249(8) Uani 1 1 d . . . O3 O 0.89879(19) 0.71392(19) 0.46394(16) 0.0243(8) Uani 1 1 d . . . O4 O 0.2583(2) 0.61204(19) 0.28480(16) 0.0278(8) Uani 1 1 d . . . N1 N 0.4914(3) 0.9011(2) 0.80955(19) 0.0242(9) Uani 1 1 d . . . N2 N 0.5241(3) 0.8853(3) 0.9135(2) 0.0274(10) Uani 1 1 d . . . N3 N 0.7903(2) 0.9821(2) 0.80815(19) 0.0224(9) Uani 1 1 d . . . N4 N 0.8287(2) 0.9756(2) 0.93275(18) 0.0230(9) Uani 1 1 d . . . N11 N 0.9690(2) 1.0081(2) 0.81618(18) 0.0199(9) Uani 1 1 d . . . N12 N 1.0875(2) 1.0676(2) 0.78296(19) 0.0225(9) Uani 1 1 d . . . N13 N 0.8114(2) 0.7793(2) 0.59824(18) 0.0193(8) Uani 1 1 d . . . N14 N 0.9474(3) 0.8523(2) 0.5629(2) 0.0264(9) Uani 1 1 d . . . N21 N 0.7271(2) 0.6631(2) 0.44924(18) 0.0201(9) Uani 1 1 d . . . N22 N 0.6323(2) 0.5360(2) 0.37291(19) 0.0219(9) Uani 1 1 d . . . N23 N 0.4848(2) 0.7219(2) 0.42389(18) 0.0189(8) Uani 1 1 d . . . N24 N 0.3804(2) 0.5743(2) 0.34026(18) 0.0203(9) Uani 1 1 d . . . N31 N 0.3164(2) 0.7300(2) 0.40609(18) 0.0192(8) Uani 1 1 d . . . N32 N 0.2625(2) 0.8150(2) 0.40219(18) 0.0209(9) Uani 1 1 d . . . N33 N 0.4279(2) 0.8307(2) 0.65896(18) 0.0208(9) Uani 1 1 d . . . N34 N 0.3638(2) 0.9261(2) 0.65100(19) 0.0218(9) Uani 1 1 d . . . C0AA C 0.7742(4) 0.3370(3) 0.3757(3) 0.0451(15) Uani 1 1 d . . . H0AA H 0.7257 0.3361 0.3892 0.068 Uiso 1 1 calc R . . H0AB H 0.8260 0.3601 0.4165 0.068 Uiso 1 1 calc R . . H0AC H 0.7580 0.2818 0.3517 0.068 Uiso 1 1 calc R . . C1 C 0.3181(3) 0.8714(3) 0.8165(2) 0.0266(11) Uani 1 1 d . . . C2 C 0.3726(3) 0.8506(3) 0.8581(2) 0.0274(12) Uani 1 1 d . . . C3 C 0.3429(3) 0.8020(3) 0.8975(3) 0.0330(13) Uani 1 1 d . . . H3 H 0.3814 0.7894 0.9241 0.040 Uiso 1 1 calc R . . C4 C 0.2589(3) 0.7710(4) 0.8994(3) 0.0428(15) Uani 1 1 d . A . C5 C 0.2077(4) 0.7960(4) 0.8606(3) 0.0427(15) Uani 1 1 d . . . H5 H 0.1504 0.7777 0.8622 0.051 Uiso 1 1 calc R . . C6 C 0.2332(3) 0.8442(3) 0.8211(3) 0.0320(12) Uani 1 1 d . . . C7 C 0.4629(3) 0.8789(3) 0.8601(2) 0.0244(11) Uani 1 1 d . . . C8 C 0.5782(3) 0.9229(3) 0.8307(2) 0.0229(11) Uani 1 1 d . . . C9 C 0.5965(3) 0.9132(3) 0.8948(2) 0.0241(11) Uani 1 1 d . . . C10 C 0.6814(3) 0.9303(3) 0.9330(2) 0.0253(11) Uani 1 1 d . . . C11 C 0.7066(3) 0.9247(3) 0.9980(2) 0.0324(13) Uani 1 1 d . . . H11 H 0.6656 0.9078 1.0211 0.039 Uiso 1 1 calc R . . C12 C 0.7916(3) 0.9437(3) 1.0286(3) 0.0338(13) Uani 1 1 d . . . H12 H 0.8092 0.9393 1.0725 0.041 Uiso 1 1 calc R . . C13 C 0.8506(3) 0.9693(3) 0.9947(2) 0.0249(11) Uani 1 1 d . . . H13 H 0.9090 0.9828 1.0164 0.030 Uiso 1 1 calc R . . C14 C 0.7448(3) 0.9557(3) 0.9016(2) 0.0223(11) Uani 1 1 d . . . C15 C 0.7253(3) 0.9624(3) 0.8345(2) 0.0223(11) Uani 1 1 d . . . C16 C 0.6417(3) 0.9483(3) 0.7979(2) 0.0228(11) Uani 1 1 d . . . C17 C 0.6322(3) 0.9610(3) 0.7341(2) 0.0267(11) Uani 1 1 d . . . H17 H 0.5787 0.9551 0.7084 0.032 Uiso 1 1 calc R . . C18 C 0.6995(3) 0.9818(3) 0.7086(2) 0.0266(11) Uani 1 1 d . . . H18 H 0.6928 0.9901 0.6653 0.032 Uiso 1 1 calc R . . C19 C 0.7775(3) 0.9908(3) 0.7466(2) 0.0221(11) Uani 1 1 d . . . H19 H 0.8232 1.0035 0.7281 0.027 Uiso 1 1 calc R . . C20 C 0.1727(3) 0.8682(3) 0.7809(3) 0.0330(13) Uani 1 1 d . . . C21 C 0.2194(4) 0.9619(3) 0.8014(3) 0.0411(14) Uani 1 1 d . . . H21A H 0.2733 0.9827 0.7903 0.062 Uiso 1 1 calc R . . H21B H 0.2336 0.9845 0.8505 0.062 Uiso 1 1 calc R . . H21C H 0.1807 0.9777 0.7764 0.062 Uiso 1 1 calc R . . C22 C 0.1505(3) 0.8333(3) 0.7041(3) 0.0362(13) Uani 1 1 d . . . H22A H 0.2044 0.8542 0.6930 0.054 Uiso 1 1 calc R . . H22B H 0.1118 0.8492 0.6792 0.054 Uiso 1 1 calc R . . H22C H 0.1210 0.7742 0.6909 0.054 Uiso 1 1 calc R . . C23 C 0.0876(4) 0.8392(4) 0.7951(3) 0.0577(19) Uani 1 1 d . . . H23A H 0.0547 0.8616 0.7725 0.086 Uiso 1 1 calc R . . H23B H 0.1000 0.8573 0.8443 0.086 Uiso 1 1 calc R . . H23C H 0.0530 0.7800 0.7775 0.086 Uiso 1 1 calc R . . C24 C 0.2230(4) 0.7125(4) 0.9381(3) 0.0562(18) Uiso 1 1 d . . . C25 C 0.1931(8) 0.7471(8) 0.9875(6) 0.067(3) Uiso 0.60 1 d P A 1 H25A H 0.1401 0.7461 0.9630 0.100 Uiso 0.60 1 calc PR A 1 H25B H 0.2390 0.8031 1.0136 0.100 Uiso 0.60 1 calc PR A 1 H25C H 0.1804 0.7152 1.0186 0.100 Uiso 0.60 1 calc PR A 1 C25A C 0.1405(11) 0.6945(10) 0.9452(9) 0.055(4) Uiso 0.40 1 d P A 2 H25D H 0.0939 0.6615 0.9009 0.083 Uiso 0.40 1 calc PR A 2 H25E H 0.1410 0.7450 0.9616 0.083 Uiso 0.40 1 calc PR A 2 H25F H 0.1300 0.6646 0.9780 0.083 Uiso 0.40 1 calc PR A 2 C26 C 0.2921(6) 0.6963(6) 0.9792(5) 0.038(2) Uiso 0.60 1 d P A 1 H26A H 0.2661 0.6603 1.0048 0.058 Uiso 0.60 1 calc PR A 1 H26B H 0.3423 0.7475 1.0110 0.058 Uiso 0.60 1 calc PR A 1 H26C H 0.3114 0.6707 0.9477 0.058 Uiso 0.60 1 calc PR A 1 C26A C 0.2890(11) 0.7364(11) 1.0059(8) 0.056(5) Uiso 0.40 1 d P A 2 H26D H 0.2626 0.6999 1.0310 0.085 Uiso 0.40 1 calc PR A 2 H26E H 0.3087 0.7920 1.0319 0.085 Uiso 0.40 1 calc PR A 2 H26F H 0.3391 0.7331 0.9993 0.085 Uiso 0.40 1 calc PR A 2 C27 C 0.1510(8) 0.6284(7) 0.8872(6) 0.064(3) Uiso 0.60 1 d P A 1 H27A H 0.1760 0.6080 0.8576 0.096 Uiso 0.60 1 calc PR A 1 H27B H 0.1039 0.6331 0.8594 0.096 Uiso 0.60 1 calc PR A 1 H27C H 0.1277 0.5910 0.9124 0.096 Uiso 0.60 1 calc PR A 1 C27A C 0.213(2) 0.6305(17) 0.9047(15) 0.142(11) Uiso 0.40 1 d P A 2 H27D H 0.1768 0.5899 0.9230 0.214 Uiso 0.40 1 calc PR A 2 H27E H 0.2704 0.6356 0.9145 0.214 Uiso 0.40 1 calc PR A 2 H27F H 0.1843 0.6137 0.8553 0.214 Uiso 0.40 1 calc PR A 2 C31 C 1.0712(3) 1.1423(3) 0.9506(2) 0.0250(11) Uani 1 1 d . B . C32 C 1.0970(3) 1.1434(3) 0.8936(2) 0.0223(11) Uani 1 1 d . . . C33 C 1.1691(3) 1.2124(3) 0.8934(2) 0.0299(12) Uani 1 1 d . B . H33 H 1.1853 1.2116 0.8537 0.036 Uiso 1 1 calc R . . C34 C 1.2172(4) 1.2813(3) 0.9491(3) 0.0359(13) Uani 1 1 d . . . C35 C 1.1924(3) 1.2781(3) 1.0067(3) 0.0349(13) Uani 1 1 d . B . H35 H 1.2263 1.3246 1.0461 0.042 Uiso 1 1 calc R . . C36 C 1.1226(3) 1.2126(3) 1.0105(2) 0.0236(11) Uani 1 1 d . . . C37 C 1.0515(3) 1.0728(3) 0.8315(2) 0.0217(10) Uani 1 1 d . . . C38 C 0.9522(3) 0.9585(3) 0.7531(2) 0.0207(10) Uani 1 1 d . . . C39 C 1.0247(3) 0.9955(3) 0.7334(2) 0.0201(10) Uani 1 1 d . . . C40 C 1.0277(3) 0.9632(3) 0.6689(2) 0.0214(10) Uani 1 1 d . . . C41 C 1.0951(3) 1.0006(3) 0.6438(2) 0.0257(11) Uani 1 1 d . . . H41 H 1.1464 1.0504 0.6712 0.031 Uiso 1 1 calc R . . C42 C 1.0860(3) 0.9640(3) 0.5785(2) 0.0293(12) Uani 1 1 d . . . H42 H 1.1296 0.9901 0.5595 0.035 Uiso 1 1 calc R . . C43 C 1.0131(3) 0.8888(3) 0.5406(2) 0.0285(12) Uani 1 1 d . . . H43 H 1.0101 0.8625 0.4970 0.034 Uiso 1 1 calc R . . C44 C 0.9535(3) 0.8895(3) 0.6258(2) 0.0185(10) Uani 1 1 d . . . C45 C 0.8791(3) 0.8492(3) 0.6461(2) 0.0185(10) Uani 1 1 d . . . C46 C 0.8765(3) 0.8811(3) 0.7098(2) 0.0204(10) Uani 1 1 d . . . C47 C 0.8016(3) 0.8353(3) 0.7246(2) 0.0219(10) Uani 1 1 d . . . H47 H 0.7974 0.8528 0.7678 0.026 Uiso 1 1 calc R . . C48 C 0.7339(3) 0.7648(3) 0.6763(2) 0.0232(11) Uani 1 1 d . . . H48 H 0.6824 0.7338 0.6857 0.028 Uiso 1 1 calc R . . C49 C 0.7408(3) 0.7389(3) 0.6137(2) 0.0220(10) Uani 1 1 d . . . H49 H 0.6930 0.6903 0.5807 0.026 Uiso 1 1 calc R . . C50 C 1.0956(3) 1.2162(3) 1.0739(2) 0.0285(12) Uani 1 1 d . B . C51 C 1.0080(3) 1.2143(3) 1.0570(3) 0.0377(14) Uani 1 1 d . . . H51A H 1.0140 1.2604 1.0415 0.057 Uiso 1 1 calc R B . H51B H 0.9912 1.2175 1.0978 0.057 Uiso 1 1 calc R . . H51C H 0.9628 1.1638 1.0209 0.057 Uiso 1 1 calc R . . C52 C 1.0884(4) 1.1468(3) 1.1015(2) 0.0335(13) Uani 1 1 d . . . H52A H 1.0470 1.0950 1.0655 0.050 Uiso 1 1 calc R B . H52B H 1.0676 1.1493 1.1403 0.050 Uiso 1 1 calc R . . H52C H 1.1459 1.1516 1.1163 0.050 Uiso 1 1 calc R . . C53 C 1.1623(4) 1.2944(3) 1.1327(3) 0.0405(14) Uani 1 1 d . . . H53A H 1.2192 1.2978 1.1450 0.061 Uiso 1 1 calc R B . H53B H 1.1427 1.2942 1.1723 0.061 Uiso 1 1 calc R . . H53C H 1.1675 1.3410 1.1185 0.061 Uiso 1 1 calc R . . C54 C 1.3067(11) 1.3512(10) 0.9512(9) 0.038(4) Uiso 0.40 1 d P B 2 C54A C 1.2853(7) 1.3636(6) 0.9484(5) 0.032(3) Uiso 0.60 1 d P B 1 C55 C 1.3854(12) 1.3677(11) 1.0007(9) 0.065(5) Uiso 0.40 1 d P B 2 H55A H 1.3781 1.3710 1.0454 0.098 Uiso 0.40 1 calc PR B 2 H55B H 1.4343 1.4192 1.0034 0.098 Uiso 0.40 1 calc PR B 2 H55C H 1.3974 1.3242 0.9872 0.098 Uiso 0.40 1 calc PR B 2 C55A C 1.3655(7) 1.4000(7) 1.0136(6) 0.057(3) Uiso 0.60 1 d P B 1 H55D H 1.3507 1.4160 1.0533 0.085 Uiso 0.60 1 calc PR B 1 H55E H 1.4141 1.4476 1.0104 0.085 Uiso 0.60 1 calc PR B 1 H55F H 1.3826 1.3597 1.0183 0.085 Uiso 0.60 1 calc PR B 1 C56 C 1.2996(15) 1.4304(14) 0.9764(12) 0.089(7) Uiso 0.40 1 d P B 2 H56A H 1.2386 1.4139 0.9712 0.133 Uiso 0.40 1 calc PR B 2 H56B H 1.3197 1.4658 0.9489 0.133 Uiso 0.40 1 calc PR B 2 H56C H 1.3360 1.4595 1.0245 0.133 Uiso 0.40 1 calc PR B 2 C56A C 1.2515(8) 1.4229(7) 0.9520(6) 0.060(3) Uiso 0.60 1 d P B 1 H56D H 1.1956 1.3988 0.9151 0.090 Uiso 0.60 1 calc PR B 1 H56E H 1.2940 1.4732 0.9473 0.090 Uiso 0.60 1 calc PR B 1 H56F H 1.2433 1.4346 0.9960 0.090 Uiso 0.60 1 calc PR B 1 C57 C 1.3261(17) 1.3425(15) 0.8895(12) 0.087(8) Uiso 0.40 1 d P B 2 H57A H 1.3388 1.2985 0.8819 0.130 Uiso 0.40 1 calc PR B 2 H57B H 1.3771 1.3930 0.8931 0.130 Uiso 0.40 1 calc PR B 2 H57C H 1.2758 1.3299 0.8512 0.130 Uiso 0.40 1 calc PR B 2 C57A C 1.3037(8) 1.3580(7) 0.8821(6) 0.040(3) Uiso 0.60 1 d P B 1 H57D H 1.3260 1.3209 0.8754 0.059 Uiso 0.60 1 calc PR B 1 H57E H 1.3474 1.4117 0.8836 0.059 Uiso 0.60 1 calc PR B 1 H57F H 1.2497 1.3378 0.8442 0.059 Uiso 0.60 1 calc PR B 1 C61 C 0.8747(3) 0.6376(3) 0.4352(2) 0.0242(11) Uani 1 1 d . . . C62 C 0.7861(3) 0.5752(3) 0.4107(2) 0.0229(11) Uani 1 1 d . . . C63 C 0.7630(3) 0.4963(3) 0.3783(2) 0.0269(11) Uani 1 1 d . . . H63 H 0.7032 0.4551 0.3630 0.032 Uiso 1 1 calc R . . C64 C 0.8229(3) 0.4753(3) 0.3675(3) 0.0302(12) Uani 1 1 d . . . C65 C 0.9106(3) 0.5378(3) 0.3933(3) 0.0281(12) Uani 1 1 d . . . H65 H 0.9532 0.5245 0.3869 0.034 Uiso 1 1 calc R . . C66 C 0.9393(3) 0.6170(3) 0.4272(2) 0.0248(11) Uani 1 1 d . . . C67 C 0.7159(3) 0.5920(3) 0.4122(2) 0.0200(10) Uani 1 1 d . . . C68 C 0.6434(3) 0.6525(3) 0.4302(2) 0.0188(10) Uani 1 1 d . . . C69 C 0.5878(3) 0.5746(3) 0.3839(2) 0.0206(10) Uani 1 1 d . . . C70 C 0.4961(3) 0.5435(3) 0.3535(2) 0.0204(10) Uani 1 1 d . . . C71 C 0.4357(3) 0.4645(3) 0.3106(2) 0.0292(12) Uani 1 1 d . . . H71 H 0.4539 0.4266 0.2997 0.035 Uiso 1 1 calc R . . C72 C 0.3491(3) 0.4427(3) 0.2843(2) 0.0282(12) Uani 1 1 d . . . H72 H 0.3065 0.3887 0.2566 0.034 Uiso 1 1 calc R . . C73 C 0.3245(3) 0.4995(3) 0.2986(2) 0.0252(11) Uani 1 1 d . . . H73 H 0.2654 0.4845 0.2777 0.030 Uiso 1 1 calc R . . C74 C 0.4656(3) 0.5958(3) 0.3683(2) 0.0185(10) Uani 1 1 d . . . C75 C 0.5227(3) 0.6768(3) 0.4138(2) 0.0176(10) Uani 1 1 d . . . C76 C 0.6133(3) 0.7075(3) 0.4453(2) 0.0175(10) Uani 1 1 d . . . C77 C 0.6642(3) 0.7896(3) 0.4853(2) 0.0208(10) Uani 1 1 d . . . H77 H 0.7256 0.8138 0.5058 0.025 Uiso 1 1 calc R . . C78 C 0.6252(3) 0.8342(3) 0.4947(2) 0.0244(11) Uani 1 1 d . . . H78 H 0.6592 0.8895 0.5220 0.029 Uiso 1 1 calc R . . C79 C 0.5345(3) 0.7980(3) 0.4637(2) 0.0228(11) Uani 1 1 d . . . H79 H 0.5079 0.8293 0.4716 0.027 Uiso 1 1 calc R . . C80 C 1.0369(3) 0.6827(3) 0.4544(3) 0.0283(12) Uani 1 1 d . . . C81 C 1.0660(3) 0.7231(3) 0.5309(3) 0.0357(13) Uani 1 1 d . . . H81A H 1.0291 0.7451 0.5400 0.054 Uiso 1 1 calc R . . H81B H 1.1271 0.7671 0.5472 0.054 Uiso 1 1 calc R . . H81C H 1.0606 0.6832 0.5546 0.054 Uiso 1 1 calc R . . C82 C 1.0507(3) 0.7450(3) 0.4167(3) 0.0340(13) Uani 1 1 d . . . H82A H 1.0398 0.7198 0.3687 0.051 Uiso 1 1 calc R . . H82B H 1.1110 0.7905 0.4376 0.051 Uiso 1 1 calc R . . H82C H 1.0102 0.7647 0.4196 0.051 Uiso 1 1 calc R . . C83 C 1.0937(3) 0.6471(3) 0.4423(3) 0.0394(14) Uani 1 1 d . . . H83A H 1.0820 0.6034 0.4624 0.059 Uiso 1 1 calc R . . H83B H 1.1555 0.6893 0.4635 0.059 Uiso 1 1 calc R . . H83C H 1.0803 0.6256 0.3932 0.059 Uiso 1 1 calc R . . C84 C 0.7944(3) 0.3881(3) 0.3294(3) 0.0375(14) Uani 1 1 d . . . C86 C 0.7123(4) 0.3525(4) 0.2660(3) 0.0513(17) Uani 1 1 d . . . H86A H 0.6945 0.2967 0.2423 0.077 Uiso 1 1 calc R . . H86B H 0.7255 0.3849 0.2353 0.077 Uiso 1 1 calc R . . H86C H 0.6648 0.3532 0.2801 0.077 Uiso 1 1 calc R . . C87 C 0.8665(4) 0.3836(4) 0.3053(4) 0.061(2) Uani 1 1 d . . . H87A H 0.8456 0.3273 0.2802 0.092 Uiso 1 1 calc R . . H87B H 0.9186 0.4036 0.3449 0.092 Uiso 1 1 calc R . . H87C H 0.8811 0.4169 0.2754 0.092 Uiso 1 1 calc R . . C91 C 0.2173(3) 0.6474(3) 0.2562(2) 0.0225(11) Uani 1 1 d . . . C92 C 0.2236(3) 0.7175(3) 0.2930(2) 0.0227(11) Uani 1 1 d . . . C93 C 0.1784(3) 0.7518(3) 0.2609(2) 0.0308(13) Uani 1 1 d . . . H93 H 0.1836 0.7998 0.2868 0.037 Uiso 1 1 calc R . . C94 C 0.1270(4) 0.7173(3) 0.1928(3) 0.0375(14) Uani 1 1 d . . . C95 C 0.1225(4) 0.6476(3) 0.1568(3) 0.0377(14) Uani 1 1 d . . . H95 H 0.0880 0.6236 0.1097 0.045 Uiso 1 1 calc R . . C96 C 0.1651(3) 0.6115(3) 0.1853(2) 0.0273(12) Uani 1 1 d . . . C97 C 0.2683(3) 0.7554(3) 0.3667(2) 0.0200(10) Uani 1 1 d . . . C98 C 0.3395(3) 0.7768(3) 0.4719(2) 0.0173(10) Uani 1 1 d . . . C99 C 0.3061(3) 0.8284(3) 0.4683(2) 0.0185(10) Uani 1 1 d . . . C100 C 0.3152(3) 0.8840(3) 0.5275(2) 0.0195(10) Uani 1 1 d . . . C101 C 0.2871(3) 0.9400(3) 0.5281(2) 0.0222(11) Uani 1 1 d . . . H101 H 0.2603 0.9448 0.4866 0.027 Uiso 1 1 calc R . . C102 C 0.2990(3) 0.9879(3) 0.5896(2) 0.0239(11) Uani 1 1 d . . . H102 H 0.2825 1.0278 0.5911 0.029 Uiso 1 1 calc R . . C103 C 0.3353(3) 0.9781(3) 0.6502(2) 0.0233(11) Uani 1 1 d . . . H103 H 0.3399 1.0095 0.6922 0.028 Uiso 1 1 calc R . . C104 C 0.3550(3) 0.8807(3) 0.5905(2) 0.0203(10) Uani 1 1 d . . . C105 C 0.3894(3) 0.8266(3) 0.5951(2) 0.0179(10) Uani 1 1 d . . . C106 C 0.3806(3) 0.7725(3) 0.5364(2) 0.0196(10) Uani 1 1 d . . . C107 C 0.4113(3) 0.7200(3) 0.5465(2) 0.0222(11) Uani 1 1 d . . . H107 H 0.4050 0.6809 0.5086 0.027 Uiso 1 1 calc R . . C108 C 0.4508(3) 0.7254(3) 0.6121(2) 0.0257(11) Uani 1 1 d . . . H108 H 0.4726 0.6904 0.6195 0.031 Uiso 1 1 calc R . . C109 C 0.4588(3) 0.7819(3) 0.6674(2) 0.0238(11) Uani 1 1 d . . . H109 H 0.4871 0.7856 0.7123 0.029 Uiso 1 1 calc R . . C110 C 0.1541(4) 0.5329(3) 0.1435(2) 0.0357(14) Uani 1 1 d . . . C111 C 0.1084(4) 0.4663(3) 0.1732(3) 0.0431(15) Uani 1 1 d . . . H11A H 0.0498 0.4573 0.1688 0.065 Uiso 1 1 calc R . . H11B H 0.1423 0.4826 0.2215 0.065 Uiso 1 1 calc R . . H11C H 0.1037 0.4163 0.1484 0.065 Uiso 1 1 calc R . . C112 C 0.2421(4) 0.5434(3) 0.1432(3) 0.0407(14) Uani 1 1 d . . . H11D H 0.2816 0.5632 0.1903 0.061 Uiso 1 1 calc R . . H11E H 0.2672 0.5824 0.1197 0.061 Uiso 1 1 calc R . . H11F H 0.2339 0.4912 0.1195 0.061 Uiso 1 1 calc R . . C113 C 0.0966(4) 0.5057(4) 0.0679(3) 0.060(2) Uani 1 1 d . . . H11G H 0.0907 0.4552 0.0429 0.090 Uiso 1 1 calc R . . H11H H 0.1241 0.5476 0.0475 0.090 Uiso 1 1 calc R . . H11I H 0.0386 0.4971 0.0657 0.090 Uiso 1 1 calc R . . C114 C 0.0788(5) 0.7560(4) 0.1581(3) 0.059(2) Uani 1 1 d . . . C115 C 0.1409(5) 0.8200(4) 0.1310(3) 0.077(3) Uani 1 1 d . . . H11J H 0.1957 0.8590 0.1684 0.115 Uiso 1 1 calc R . . H11K H 0.1127 0.8483 0.1129 0.115 Uiso 1 1 calc R . . H11L H 0.1532 0.7927 0.0948 0.115 Uiso 1 1 calc R . . C116 C -0.0025(5) 0.6920(4) 0.0966(3) 0.080(3) Uani 1 1 d . . . H11M H 0.0155 0.6689 0.0623 0.119 Uiso 1 1 calc R . . H11N H -0.0337 0.7172 0.0768 0.119 Uiso 1 1 calc R . . H11O H -0.0411 0.6490 0.1116 0.119 Uiso 1 1 calc R . . C117 C 0.0521(5) 0.7970(4) 0.2091(3) 0.072(2) Uani 1 1 d . . . H11P H 0.0090 0.7562 0.2230 0.107 Uiso 1 1 calc R . . H11Q H 0.0264 0.8255 0.1879 0.107 Uiso 1 1 calc R . . H11R H 0.1036 0.8358 0.2492 0.107 Uiso 1 1 calc R . . N9S N 0.4508(5) 0.7539(5) 0.2890(4) 0.0249(18) Uiso 0.50 1 d P . . C17S C 0.5032(6) 0.7537(6) 0.2799(5) 0.025(2) Uiso 0.50 1 d P . . C18S C 0.5688(11) 0.7403(10) 0.2651(9) 0.089(5) Uiso 0.50 1 d P . . H18A H 0.5413 0.6871 0.2309 0.134 Uiso 0.50 1 calc PR . . H18B H 0.6070 0.7423 0.3068 0.134 Uiso 0.50 1 calc PR . . H18C H 0.6035 0.7823 0.2473 0.134 Uiso 0.50 1 calc PR . . N12S N 0.6133(5) 0.7433(4) 0.7800(4) 0.093(2) Uiso 1 1 d . C . C23S C 0.5889(5) 0.7292(5) 0.8220(4) 0.076(2) Uiso 1 1 d . . . C24S C 0.5898(11) 0.7242(9) 0.8897(8) 0.074(4) Uiso 0.50 1 d P C 3 H24A H 0.6498 0.7446 0.9189 0.110 Uiso 0.50 1 calc PR C 3 H24B H 0.5529 0.6678 0.8867 0.110 Uiso 0.50 1 calc PR C 3 H24C H 0.5674 0.7569 0.9092 0.110 Uiso 0.50 1 calc PR C 3 C25S C 0.5171(11) 0.7049(10) 0.8600(8) 0.082(5) Uiso 0.50 1 d P C 4 H25G H 0.4933 0.7410 0.8600 0.123 Uiso 0.50 1 calc PR C 4 H25H H 0.5449 0.7100 0.9072 0.123 Uiso 0.50 1 calc PR C 4 H25I H 0.4697 0.6489 0.8360 0.123 Uiso 0.50 1 calc PR C 4 N6S N 0.4763(7) 0.4620(7) 0.8051(6) 0.062(3) Uiso 0.50 1 d P . . C11S C 0.4288(8) 0.4856(7) 0.7976(6) 0.040(3) Uiso 0.50 1 d P . . C12S C 0.3726(6) 0.5074(5) 0.7834(5) 0.022(2) Uiso 0.50 1 d P . . H12A H 0.3682 0.5174 0.7394 0.034 Uiso 0.50 1 calc PR . . H12B H 0.3908 0.5571 0.8190 0.034 Uiso 0.50 1 calc PR . . H12C H 0.3156 0.4646 0.7809 0.034 Uiso 0.50 1 calc PR . . N10S N 0.1428(8) 0.3847(7) 0.7603(6) 0.075(4) Uiso 0.50 1 d P . . C19S C 0.0954(8) 0.4039(7) 0.7607(6) 0.042(3) Uiso 0.50 1 d P . . C20S C 0.0324(6) 0.4233(6) 0.7611(5) 0.028(2) Uiso 0.50 1 d P . . H20A H 0.0355 0.4594 0.7338 0.041 Uiso 0.50 1 calc PR . . H20B H 0.0417 0.4505 0.8081 0.041 Uiso 0.50 1 calc PR . . H20C H -0.0252 0.3739 0.7418 0.041 Uiso 0.50 1 calc PR . . N11S N 0.4416(9) 0.6304(8) 0.9573(7) 0.085(4) Uiso 0.50 1 d P . . C21S C 0.4483(9) 0.6338(8) 1.0137(7) 0.057(4) Uiso 0.50 1 d P . . C22S C 0.4605(9) 0.6403(8) 1.0856(7) 0.062(4) Uiso 0.50 1 d P . . H22D H 0.4033 0.6141 1.0914 0.093 Uiso 0.50 1 calc PR . . H22E H 0.4937 0.6974 1.1133 0.093 Uiso 0.50 1 calc PR . . H22F H 0.4927 0.6137 1.1002 0.093 Uiso 0.50 1 calc PR . . N7S N 0.4298(5) 1.1575(4) 0.8697(4) 0.092(2) Uani 1 1 d . . . C13S C 0.4517(4) 1.1184(4) 0.8948(4) 0.0568(18) Uani 1 1 d . . . C14S C 0.4781(4) 1.0689(4) 0.9238(3) 0.0544(17) Uani 1 1 d . . . H14A H 0.4343 1.0118 0.8994 0.082 Uiso 1 1 calc R . . H14B H 0.4834 1.0809 0.9720 0.082 Uiso 1 1 calc R . . H14C H 0.5346 1.0800 0.9197 0.082 Uiso 1 1 calc R . . N8S N 0.1650(4) 0.9983(4) 0.4046(3) 0.079(2) Uani 1 1 d . . . C15S C 0.0952(5) 0.9462(5) 0.3797(3) 0.0500(17) Uani 1 1 d . . . C16S C 0.0053(4) 0.8800(4) 0.3474(3) 0.0548(18) Uani 1 1 d . . . H16A H -0.0186 0.8815 0.3018 0.082 Uiso 1 1 calc R . . H16B H -0.0296 0.8855 0.3750 0.082 Uiso 1 1 calc R . . H16C H 0.0035 0.8285 0.3436 0.082 Uiso 1 1 calc R . . N1S N 0.5315(3) 1.0557(3) 0.7704(2) 0.0421(12) Uani 1 1 d . . . C1S C 0.5857(4) 1.1224(4) 0.7933(3) 0.0413(14) Uani 1 1 d . . . C2S C 0.6568(5) 1.2090(4) 0.8237(4) 0.082(3) Uani 1 1 d . . . H2SA H 0.6853 1.2257 0.7906 0.122 Uiso 1 1 calc R . . H2SB H 0.6999 1.2154 0.8647 0.122 Uiso 1 1 calc R . . H2SC H 0.6320 1.2426 0.8359 0.122 Uiso 1 1 calc R . . N2S N 0.8616(5) 0.6503(5) 0.5969(4) 0.098(2) Uiso 1 1 d . . . C3S C 0.8656(5) 0.5928(5) 0.5820(4) 0.076(2) Uiso 1 1 d . . . C4S C 0.8713(5) 0.5235(4) 0.5600(4) 0.073(2) Uiso 1 1 d . . . H4SA H 0.8634 0.5111 0.5112 0.109 Uiso 1 1 calc R . . H4SB H 0.8257 0.4777 0.5677 0.109 Uiso 1 1 calc R . . H4SC H 0.9289 0.5335 0.5857 0.109 Uiso 1 1 calc R . . N3S N 0.8119(4) 0.8431(3) 0.4128(3) 0.0673(18) Uani 1 1 d . . . C5S C 0.7920(4) 0.7901(4) 0.3689(4) 0.0552(18) Uani 1 1 d . . . C6S C 0.7716(5) 0.7214(4) 0.3135(3) 0.077(2) Uani 1 1 d . . . H6SA H 0.7694 0.7356 0.2713 0.116 Uiso 1 1 calc R . . H6SB H 0.7149 0.6752 0.3073 0.116 Uiso 1 1 calc R . . H6SC H 0.8170 0.7070 0.3244 0.116 Uiso 1 1 calc R . . N5S N 0.5648(3) 0.9642(3) 0.5573(2) 0.0405(12) Uani 1 1 d . . . C9S C 0.5530(3) 1.0132(3) 0.5816(2) 0.0288(12) Uani 1 1 d . . . C10S C 0.5390(4) 1.0765(3) 0.6127(3) 0.0366(13) Uani 1 1 d . . . H10A H 0.4878 1.0727 0.5816 0.055 Uiso 1 1 calc R . . H10B H 0.5906 1.1293 0.6221 0.055 Uiso 1 1 calc R . . H10C H 0.5290 1.0703 0.6555 0.055 Uiso 1 1 calc R . . N4S N 0.5278(3) 0.6018(3) 0.5517(2) 0.0433(12) Uani 1 1 d . . . C7S C 0.4562(4) 0.5556(3) 0.5194(3) 0.0332(13) Uani 1 1 d . . . C8S C 0.3662(3) 0.4973(3) 0.4771(3) 0.0407(14) Uani 1 1 d . . . H8SA H 0.3647 0.4657 0.4349 0.061 Uiso 1 1 calc R . . H8SB H 0.3350 0.5258 0.4662 0.061 Uiso 1 1 calc R . . H8SC H 0.3382 0.4610 0.5018 0.061 Uiso 1 1 calc R . . O1S O 0.7351(3) 0.8445(3) 0.2193(2) 0.0550(12) Uani 1 1 d D . . H1SA H 0.704(3) 0.867(4) 0.208(4) 0.083 Uiso 1 1 d D . . H1SB H 0.784(2) 0.872(3) 0.212(4) 0.083 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0222(3) 0.0344(4) 0.0159(3) 0.0037(3) 0.0038(2) 0.0188(3) Cu2 0.0190(3) 0.0293(3) 0.0164(3) 0.0008(3) 0.0004(2) 0.0141(3) Cu3 0.0158(3) 0.0272(3) 0.0211(3) -0.0029(3) 0.0029(2) 0.0102(3) Cu4 0.0167(3) 0.0235(3) 0.0178(3) -0.0004(2) -0.0005(2) 0.0124(3) O1 0.0266(19) 0.037(2) 0.0223(18) 0.0109(16) 0.0116(15) 0.0220(17) O2 0.027(2) 0.0259(19) 0.0207(17) 0.0040(14) 0.0042(15) 0.0156(17) O3 0.0176(17) 0.0303(19) 0.0265(18) 0.0016(15) 0.0083(14) 0.0156(16) O4 0.0276(19) 0.0245(19) 0.0246(18) -0.0012(15) -0.0029(15) 0.0163(16) N1 0.027(2) 0.028(2) 0.016(2) 0.0001(17) 0.0062(18) 0.015(2) N2 0.022(2) 0.041(3) 0.024(2) 0.0118(19) 0.0072(18) 0.020(2) N3 0.016(2) 0.029(2) 0.021(2) 0.0039(17) 0.0043(17) 0.0123(19) N4 0.021(2) 0.032(2) 0.014(2) 0.0026(17) -0.0001(17) 0.017(2) N11 0.017(2) 0.024(2) 0.017(2) 0.0014(16) 0.0028(16) 0.0113(18) N12 0.019(2) 0.021(2) 0.019(2) 0.0021(17) -0.0005(17) 0.0080(18) N13 0.015(2) 0.021(2) 0.019(2) 0.0023(16) 0.0024(16) 0.0090(18) N14 0.023(2) 0.033(2) 0.022(2) 0.0035(18) 0.0063(18) 0.016(2) N21 0.019(2) 0.025(2) 0.019(2) 0.0022(17) 0.0055(17) 0.0155(18) N22 0.017(2) 0.023(2) 0.023(2) 0.0011(17) 0.0023(17) 0.0123(18) N23 0.019(2) 0.020(2) 0.017(2) 0.0042(16) 0.0027(16) 0.0110(18) N24 0.015(2) 0.023(2) 0.019(2) 0.0009(17) 0.0005(16) 0.0118(18) N31 0.016(2) 0.024(2) 0.0163(19) 0.0014(16) 0.0016(16) 0.0125(18) N32 0.020(2) 0.027(2) 0.0158(19) 0.0039(17) 0.0022(16) 0.0145(19) N33 0.014(2) 0.030(2) 0.016(2) 0.0048(17) 0.0022(16) 0.0120(18) N34 0.019(2) 0.024(2) 0.021(2) -0.0004(17) 0.0069(17) 0.0122(18) C0AA 0.040(4) 0.031(3) 0.064(4) 0.014(3) 0.012(3) 0.021(3) C1 0.026(3) 0.032(3) 0.020(3) 0.004(2) 0.003(2) 0.016(2) C2 0.022(3) 0.033(3) 0.023(3) 0.003(2) 0.003(2) 0.014(2) C3 0.021(3) 0.045(3) 0.030(3) 0.011(3) 0.004(2) 0.017(3) C4 0.026(3) 0.064(4) 0.041(3) 0.035(3) 0.010(3) 0.019(3) C5 0.025(3) 0.064(4) 0.037(3) 0.020(3) 0.010(3) 0.020(3) C6 0.029(3) 0.047(3) 0.025(3) 0.016(3) 0.010(2) 0.022(3) C7 0.024(3) 0.028(3) 0.019(2) 0.000(2) 0.004(2) 0.016(2) C8 0.019(3) 0.030(3) 0.016(2) 0.001(2) -0.001(2) 0.014(2) C9 0.025(3) 0.032(3) 0.016(2) 0.003(2) 0.004(2) 0.018(2) C10 0.027(3) 0.033(3) 0.015(2) 0.003(2) 0.003(2) 0.019(2) C11 0.035(3) 0.048(3) 0.023(3) 0.012(2) 0.013(2) 0.025(3) C12 0.033(3) 0.052(4) 0.025(3) 0.007(3) 0.003(2) 0.032(3) C13 0.025(3) 0.037(3) 0.018(2) 0.007(2) 0.005(2) 0.023(2) C14 0.024(3) 0.027(3) 0.018(2) 0.002(2) 0.005(2) 0.019(2) C15 0.022(3) 0.029(3) 0.016(2) 0.001(2) 0.003(2) 0.018(2) C16 0.026(3) 0.026(3) 0.015(2) -0.001(2) 0.001(2) 0.017(2) C17 0.021(3) 0.030(3) 0.021(3) 0.002(2) 0.000(2) 0.012(2) C18 0.027(3) 0.033(3) 0.020(2) 0.007(2) 0.007(2) 0.016(2) C19 0.021(3) 0.028(3) 0.017(2) 0.004(2) 0.002(2) 0.015(2) C20 0.023(3) 0.048(4) 0.029(3) 0.014(3) 0.008(2) 0.019(3) C21 0.038(3) 0.052(4) 0.036(3) 0.004(3) 0.006(3) 0.031(3) C22 0.023(3) 0.040(3) 0.034(3) 0.006(3) -0.003(2) 0.015(3) C23 0.036(4) 0.103(6) 0.060(4) 0.045(4) 0.021(3) 0.047(4) C31 0.023(3) 0.025(3) 0.023(3) 0.001(2) -0.003(2) 0.016(2) C32 0.021(3) 0.022(3) 0.020(2) 0.003(2) -0.001(2) 0.014(2) C33 0.030(3) 0.028(3) 0.025(3) 0.003(2) 0.003(2) 0.014(3) C34 0.035(3) 0.029(3) 0.028(3) 0.002(2) 0.003(2) 0.010(3) C35 0.036(3) 0.030(3) 0.022(3) 0.000(2) -0.002(2) 0.013(3) C36 0.027(3) 0.023(3) 0.019(2) 0.001(2) 0.000(2) 0.017(2) C37 0.018(3) 0.022(3) 0.024(3) 0.005(2) 0.002(2) 0.012(2) C38 0.017(2) 0.020(2) 0.020(2) 0.002(2) -0.001(2) 0.011(2) C39 0.018(2) 0.022(3) 0.018(2) 0.001(2) 0.0008(19) 0.013(2) C40 0.017(2) 0.021(3) 0.022(2) 0.003(2) 0.003(2) 0.010(2) C41 0.018(3) 0.021(3) 0.028(3) 0.004(2) 0.006(2) 0.005(2) C42 0.021(3) 0.033(3) 0.026(3) 0.006(2) 0.007(2) 0.009(2) C43 0.024(3) 0.033(3) 0.024(3) 0.004(2) 0.008(2) 0.012(2) C44 0.014(2) 0.015(2) 0.020(2) -0.0002(19) -0.0005(19) 0.007(2) C45 0.015(2) 0.017(2) 0.022(2) 0.005(2) 0.001(2) 0.010(2) C46 0.010(2) 0.020(2) 0.028(3) 0.004(2) 0.002(2) 0.009(2) C47 0.023(3) 0.024(3) 0.018(2) 0.004(2) 0.005(2) 0.014(2) C48 0.016(2) 0.022(3) 0.025(3) 0.003(2) 0.005(2) 0.008(2) C49 0.018(3) 0.019(2) 0.022(3) 0.002(2) 0.002(2) 0.008(2) C50 0.030(3) 0.028(3) 0.022(3) -0.001(2) 0.000(2) 0.017(2) C51 0.042(3) 0.048(4) 0.029(3) 0.008(3) 0.009(3) 0.031(3) C52 0.042(3) 0.032(3) 0.022(3) 0.000(2) 0.003(2) 0.022(3) C53 0.047(4) 0.035(3) 0.023(3) -0.010(2) 0.001(3) 0.019(3) C61 0.021(3) 0.023(3) 0.028(3) 0.005(2) 0.007(2) 0.012(2) C62 0.020(3) 0.028(3) 0.023(3) 0.006(2) 0.005(2) 0.016(2) C63 0.021(3) 0.024(3) 0.036(3) 0.009(2) 0.011(2) 0.011(2) C64 0.029(3) 0.031(3) 0.042(3) 0.015(2) 0.018(3) 0.020(3) C65 0.030(3) 0.031(3) 0.038(3) 0.012(2) 0.018(2) 0.024(3) C66 0.018(3) 0.029(3) 0.031(3) 0.008(2) 0.007(2) 0.016(2) C67 0.017(2) 0.024(3) 0.017(2) 0.003(2) 0.0042(19) 0.011(2) C68 0.016(2) 0.023(3) 0.015(2) 0.0024(19) 0.0025(19) 0.011(2) C69 0.018(2) 0.021(3) 0.019(2) 0.000(2) 0.002(2) 0.011(2) C70 0.018(2) 0.017(2) 0.021(2) 0.0019(19) 0.003(2) 0.008(2) C71 0.030(3) 0.031(3) 0.024(3) -0.002(2) -0.001(2) 0.021(3) C72 0.019(3) 0.023(3) 0.027(3) -0.004(2) -0.005(2) 0.009(2) C73 0.018(3) 0.023(3) 0.025(3) 0.002(2) -0.003(2) 0.009(2) C74 0.013(2) 0.020(2) 0.019(2) 0.0047(19) 0.0013(19) 0.007(2) C75 0.015(2) 0.023(2) 0.015(2) 0.0040(19) 0.0029(18) 0.011(2) C76 0.017(2) 0.019(2) 0.017(2) 0.0047(19) 0.0059(19) 0.009(2) C77 0.015(2) 0.023(3) 0.019(2) 0.002(2) 0.0008(19) 0.009(2) C78 0.017(3) 0.021(3) 0.027(3) 0.000(2) 0.004(2) 0.007(2) C79 0.022(3) 0.023(3) 0.025(3) 0.002(2) 0.005(2) 0.016(2) C80 0.018(3) 0.027(3) 0.040(3) 0.007(2) 0.006(2) 0.015(2) C81 0.020(3) 0.043(3) 0.039(3) 0.008(3) 0.002(2) 0.017(3) C82 0.029(3) 0.033(3) 0.046(3) 0.013(3) 0.016(3) 0.020(3) C83 0.023(3) 0.034(3) 0.064(4) 0.014(3) 0.014(3) 0.018(3) C84 0.033(3) 0.026(3) 0.058(4) 0.008(3) 0.021(3) 0.018(3) C86 0.062(4) 0.038(4) 0.045(4) -0.004(3) 0.009(3) 0.029(3) C87 0.058(4) 0.038(4) 0.100(6) 0.011(4) 0.048(4) 0.029(3) C91 0.018(3) 0.022(3) 0.022(2) 0.005(2) -0.001(2) 0.010(2) C92 0.018(2) 0.025(3) 0.020(2) 0.002(2) -0.002(2) 0.012(2) C93 0.040(3) 0.027(3) 0.020(3) -0.002(2) -0.005(2) 0.023(3) C94 0.047(4) 0.039(3) 0.025(3) 0.000(2) -0.006(3) 0.031(3) C95 0.043(4) 0.038(3) 0.023(3) 0.001(2) -0.003(2) 0.024(3) C96 0.028(3) 0.025(3) 0.019(2) -0.003(2) -0.003(2) 0.013(2) C97 0.018(2) 0.023(3) 0.019(2) 0.006(2) 0.0020(19) 0.012(2) C98 0.013(2) 0.017(2) 0.019(2) 0.0025(19) 0.0037(19) 0.007(2) C99 0.017(2) 0.025(3) 0.014(2) 0.0048(19) 0.0046(19) 0.013(2) C100 0.011(2) 0.022(2) 0.016(2) 0.0022(19) 0.0000(18) 0.004(2) C101 0.016(2) 0.027(3) 0.022(2) 0.004(2) 0.003(2) 0.012(2) C102 0.022(3) 0.027(3) 0.028(3) 0.007(2) 0.008(2) 0.018(2) C103 0.024(3) 0.027(3) 0.016(2) 0.001(2) 0.004(2) 0.015(2) C104 0.013(2) 0.026(3) 0.021(2) 0.005(2) 0.0049(19) 0.011(2) C105 0.012(2) 0.022(3) 0.020(2) 0.008(2) 0.0030(19) 0.009(2) C106 0.015(2) 0.027(3) 0.019(2) 0.006(2) 0.0051(19) 0.013(2) C107 0.023(3) 0.027(3) 0.018(2) 0.004(2) 0.007(2) 0.014(2) C108 0.027(3) 0.032(3) 0.026(3) 0.011(2) 0.008(2) 0.021(2) C109 0.023(3) 0.031(3) 0.020(2) 0.008(2) 0.005(2) 0.017(2) C110 0.042(3) 0.041(3) 0.018(3) -0.005(2) -0.006(2) 0.029(3) C111 0.030(3) 0.032(3) 0.050(4) -0.005(3) -0.008(3) 0.018(3) C112 0.048(4) 0.045(4) 0.028(3) 0.000(3) 0.007(3) 0.030(3) C113 0.077(5) 0.054(4) 0.028(3) -0.024(3) -0.022(3) 0.048(4) C114 0.081(5) 0.058(4) 0.029(3) -0.011(3) -0.020(3) 0.054(4) C115 0.138(8) 0.054(5) 0.042(4) 0.020(3) 0.007(4) 0.061(5) C116 0.086(6) 0.072(5) 0.055(4) -0.008(4) -0.040(4) 0.058(5) C117 0.077(5) 0.067(5) 0.060(4) -0.008(4) -0.024(4) 0.059(4) N7S 0.071(5) 0.075(5) 0.122(6) 0.030(5) 0.024(4) 0.034(4) C13S 0.038(4) 0.055(5) 0.068(5) 0.015(4) 0.017(4) 0.018(4) C14S 0.057(4) 0.049(4) 0.038(4) 0.004(3) 0.014(3) 0.017(4) N8S 0.059(4) 0.104(6) 0.077(5) 0.036(4) 0.014(4) 0.045(4) C15S 0.059(5) 0.068(5) 0.047(4) 0.034(4) 0.023(4) 0.045(4) C16S 0.066(5) 0.055(4) 0.061(4) 0.036(4) 0.020(4) 0.040(4) N1S 0.042(3) 0.045(3) 0.034(3) 0.009(2) 0.006(2) 0.022(3) C1S 0.045(4) 0.051(4) 0.031(3) 0.009(3) 0.013(3) 0.028(3) C2S 0.089(6) 0.048(5) 0.065(5) 0.010(4) 0.017(5) 0.009(4) N3S 0.078(5) 0.040(3) 0.065(4) 0.012(3) 0.040(4) 0.011(3) C5S 0.055(4) 0.043(4) 0.054(4) 0.022(4) 0.017(4) 0.012(4) C6S 0.105(7) 0.061(5) 0.038(4) 0.012(4) 0.010(4) 0.029(5) N5S 0.038(3) 0.036(3) 0.039(3) 0.002(2) -0.001(2) 0.023(2) C9S 0.025(3) 0.027(3) 0.023(3) 0.006(2) -0.002(2) 0.009(2) C10S 0.039(3) 0.036(3) 0.038(3) 0.010(3) 0.014(3) 0.022(3) N4S 0.037(3) 0.042(3) 0.049(3) 0.013(2) 0.015(3) 0.019(3) C7S 0.033(3) 0.026(3) 0.038(3) 0.006(2) 0.014(3) 0.014(3) C8S 0.027(3) 0.041(3) 0.042(3) 0.014(3) 0.006(3) 0.011(3) O1S 0.038(3) 0.053(3) 0.058(3) 0.015(2) 0.012(2) 0.014(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.892(3) . ? Cu1 N1 1.917(4) . ? Cu1 N33 2.030(4) . ? Cu1 N34 1.985(4) . ? Cu2 O2 1.878(3) . ? Cu2 N3 1.999(4) . ? Cu2 N4 1.987(4) . ? Cu2 N11 1.919(4) . ? Cu3 O3 1.894(3) . ? Cu3 N13 2.027(4) . ? Cu3 N14 1.977(4) . ? Cu3 N21 1.929(4) . ? Cu4 O4 1.872(3) . ? Cu4 N23 2.037(4) . ? Cu4 N24 1.996(4) . ? Cu4 N31 1.927(4) . ? O1 C1 1.300(6) . ? O2 C31 1.327(6) . ? O3 C61 1.325(5) . ? O4 C91 1.346(5) . ? N1 C7 1.347(6) . ? N1 C8 1.378(6) . ? N2 C7 1.346(6) . ? N2 C9 1.361(6) . ? N3 C15 1.348(6) . ? N3 C19 1.329(6) . ? N4 C13 1.330(6) . ? N4 C14 1.362(6) . ? N11 C37 1.377(6) . ? N11 C38 1.384(5) . ? N12 C37 1.347(6) . ? N12 C39 1.375(6) . ? N13 C45 1.364(5) . ? N13 C49 1.323(6) . ? N14 C43 1.329(6) . ? N14 C44 1.356(6) . ? N21 C67 1.368(5) . ? N21 C68 1.395(5) . ? N22 C67 1.353(5) . ? N22 C69 1.358(5) . ? N23 C75 1.355(5) . ? N23 C79 1.323(6) . ? N24 C73 1.326(6) . ? N24 C74 1.362(5) . ? N31 C97 1.389(5) . ? N31 C98 1.379(5) . ? N32 C97 1.329(5) . ? N32 C99 1.363(5) . ? N33 C105 1.351(5) . ? N33 C109 1.324(6) . ? N34 C103 1.330(6) . ? N34 C104 1.355(5) . ? C0AA H0AA 0.9800 . ? C0AA H0AB 0.9800 . ? C0AA H0AC 0.9800 . ? C0AA C84 1.505(8) . ? C1 C2 1.426(6) . ? C1 C6 1.424(7) . ? C2 C3 1.380(7) . ? C2 C7 1.469(7) . ? C3 H3 0.9500 . ? C3 C4 1.382(7) . ? C4 C5 1.415(7) . ? C4 C24 1.517(8) . ? C5 H5 0.9500 . ? C5 C6 1.364(7) . ? C6 C20 1.535(7) . ? C8 C9 1.393(6) . ? C8 C16 1.424(7) . ? C9 C10 1.431(6) . ? C10 C11 1.393(6) . ? C10 C14 1.401(7) . ? C11 H11 0.9500 . ? C11 C12 1.382(7) . ? C12 H12 0.9500 . ? C12 C13 1.380(7) . ? C13 H13 0.9500 . ? C14 C15 1.433(6) . ? C15 C16 1.423(6) . ? C16 C17 1.405(6) . ? C17 H17 0.9500 . ? C17 C18 1.372(7) . ? C18 H18 0.9500 . ? C18 C19 1.386(6) . ? C19 H19 0.9500 . ? C20 C21 1.554(7) . ? C20 C22 1.532(7) . ? C20 C23 1.514(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.475(13) . ? C24 C25A 1.431(17) . ? C24 C26 1.555(11) . ? C24 C26A 1.493(17) . ? C24 C27 1.547(13) . ? C24 C27A 1.54(3) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C27A H27D 0.9800 . ? C27A H27E 0.9800 . ? C27A H27F 0.9800 . ? C31 C32 1.390(7) . ? C31 C36 1.441(6) . ? C32 C33 1.397(7) . ? C32 C37 1.473(6) . ? C33 H33 0.9500 . ? C33 C34 1.377(7) . ? C34 C35 1.393(7) . ? C34 C54 1.572(18) . ? C34 C54A 1.531(12) . ? C35 H35 0.9500 . ? C35 C36 1.371(7) . ? C36 C50 1.530(7) . ? C38 C39 1.388(7) . ? C38 C46 1.451(6) . ? C39 C40 1.425(6) . ? C40 C41 1.394(7) . ? C40 C44 1.405(6) . ? C41 H41 0.9500 . ? C41 C42 1.375(6) . ? C42 H42 0.9500 . ? C42 C43 1.387(7) . ? C43 H43 0.9500 . ? C44 C45 1.435(6) . ? C45 C46 1.403(6) . ? C46 C47 1.397(6) . ? C47 H47 0.9500 . ? C47 C48 1.372(6) . ? C48 H48 0.9500 . ? C48 C49 1.386(6) . ? C49 H49 0.9500 . ? C50 C51 1.540(7) . ? C50 C52 1.533(7) . ? C50 C53 1.533(7) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.44(2) . ? C54 C56 1.61(3) . ? C54 C57 1.43(3) . ? C54A C55A 1.543(15) . ? C54A C56A 1.535(16) . ? C54A C57A 1.511(14) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C55A H55D 0.9800 . ? C55A H55E 0.9800 . ? C55A H55F 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56A H56D 0.9800 . ? C56A H56E 0.9800 . ? C56A H56F 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C57A H57D 0.9800 . ? C57A H57E 0.9800 . ? C57A H57F 0.9800 . ? C61 C62 1.414(6) . ? C61 C66 1.436(6) . ? C62 C63 1.391(6) . ? C62 C67 1.461(6) . ? C63 H63 0.9500 . ? C63 C64 1.374(6) . ? C64 C65 1.402(7) . ? C64 C84 1.534(7) . ? C65 H65 0.9500 . ? C65 C66 1.376(6) . ? C66 C80 1.542(6) . ? C68 C69 1.396(6) . ? C68 C76 1.427(6) . ? C69 C70 1.431(6) . ? C70 C71 1.396(6) . ? C70 C74 1.388(6) . ? C71 H71 0.9500 . ? C71 C72 1.381(6) . ? C72 H72 0.9500 . ? C72 C73 1.381(6) . ? C73 H73 0.9500 . ? C74 C75 1.433(6) . ? C75 C76 1.419(6) . ? C76 C77 1.410(6) . ? C77 H77 0.9500 . ? C77 C78 1.363(6) . ? C78 H78 0.9500 . ? C78 C79 1.403(6) . ? C79 H79 0.9500 . ? C80 C81 1.525(7) . ? C80 C82 1.529(7) . ? C80 C83 1.523(6) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 C86 1.541(8) . ? C84 C87 1.542(7) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C91 C92 1.391(6) . ? C91 C96 1.432(6) . ? C92 C93 1.414(6) . ? C92 C97 1.462(6) . ? C93 H93 0.9500 . ? C93 C94 1.382(6) . ? C94 C95 1.393(7) . ? C94 C114 1.547(7) . ? C95 H95 0.9500 . ? C95 C96 1.380(7) . ? C96 C110 1.530(7) . ? C98 C99 1.395(6) . ? C98 C106 1.443(6) . ? C99 C100 1.429(6) . ? C100 C101 1.401(6) . ? C100 C104 1.398(6) . ? C101 H101 0.9500 . ? C101 C102 1.373(6) . ? C102 H102 0.9500 . ? C102 C103 1.398(6) . ? C103 H103 0.9500 . ? C104 C105 1.457(6) . ? C105 C106 1.407(6) . ? C106 C107 1.397(6) . ? C107 H107 0.9500 . ? C107 C108 1.378(6) . ? C108 H108 0.9500 . ? C108 C109 1.392(6) . ? C109 H109 0.9500 . ? C110 C111 1.525(8) . ? C110 C112 1.523(7) . ? C110 C113 1.552(7) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C114 C115 1.562(10) . ? C114 C116 1.538(8) . ? C114 C117 1.522(9) . ? C115 H11J 0.9800 . ? C115 H11K 0.9800 . ? C115 H11L 0.9800 . ? C116 H11M 0.9800 . ? C116 H11N 0.9800 . ? C116 H11O 0.9800 . ? C117 H11P 0.9800 . ? C117 H11Q 0.9800 . ? C117 H11R 0.9800 . ? N9S C17S 1.015(11) . ? C17S C18S 1.419(17) . ? C18S H18A 0.9800 . ? C18S H18B 0.9800 . ? C18S H18C 0.9800 . ? N12S C23S 1.104(9) . ? C23S C24S 1.452(15) . ? C23S C25S 1.621(17) . ? C24S H24A 0.9800 . ? C24S H24B 0.9800 . ? C24S H24C 0.9800 . ? C25S H25G 0.9800 . ? C25S H25H 0.9800 . ? C25S H25I 0.9800 . ? N6S C11S 1.143(14) . ? C11S C12S 1.274(14) . ? C12S H12A 0.9800 . ? C12S H12B 0.9800 . ? C12S H12C 0.9800 . ? N10S C19S 1.085(15) . ? C19S C20S 1.361(14) . ? C20S H20A 0.9800 . ? C20S H20B 0.9800 . ? C20S H20C 0.9800 . ? N11S C21S 1.161(16) . ? C21S C22S 1.464(17) . ? C22S H22D 0.9800 . ? C22S H22E 0.9800 . ? C22S H22F 0.9800 . ? N7S C13S 1.162(9) . ? C13S C14S 1.428(9) . ? C14S H14A 0.9800 . ? C14S H14B 0.9800 . ? C14S H14C 0.9800 . ? N8S C15S 1.133(8) . ? C15S C16S 1.453(9) . ? C16S H16A 0.9800 . ? C16S H16B 0.9800 . ? C16S H16C 0.9800 . ? N1S C1S 1.148(7) . ? C1S C2S 1.492(9) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? N2S C3S 1.149(9) . ? C3S C4S 1.409(10) . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? N3S C5S 1.114(8) . ? C5S C6S 1.455(9) . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? N5S C9S 1.134(6) . ? C9S C10S 1.446(7) . ? C10S H10A 0.9800 . ? C10S H10B 0.9800 . ? C10S H10C 0.9800 . ? N4S C7S 1.147(6) . ? C7S C8S 1.450(7) . ? C8S H8SA 0.9800 . ? C8S H8SB 0.9800 . ? C8S H8SC 0.9800 . ? O1S H1SA 0.878(10) . ? O1S H1SB 0.880(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 N1 93.38(15) . . ? O1 Cu1 N33 143.76(15) . . ? O1 Cu1 N34 93.30(14) . . ? N1 Cu1 N33 97.49(15) . . ? N1 Cu1 N34 170.06(17) . . ? N34 Cu1 N33 81.32(15) . . ? O2 Cu2 N3 150.78(15) . . ? O2 Cu2 N4 91.09(15) . . ? O2 Cu2 N11 94.01(15) . . ? N4 Cu2 N3 82.23(15) . . ? N11 Cu2 N3 100.87(15) . . ? N11 Cu2 N4 162.50(16) . . ? O3 Cu3 N13 157.24(14) . . ? O3 Cu3 N14 90.00(15) . . ? O3 Cu3 N21 91.79(14) . . ? N14 Cu3 N13 80.90(16) . . ? N21 Cu3 N13 103.64(15) . . ? N21 Cu3 N14 160.85(16) . . ? O4 Cu4 N23 159.20(15) . . ? O4 Cu4 N24 90.15(14) . . ? O4 Cu4 N31 92.58(14) . . ? N24 Cu4 N23 80.89(15) . . ? N31 Cu4 N23 102.21(15) . . ? N31 Cu4 N24 160.19(16) . . ? C1 O1 Cu1 121.0(3) . . ? C31 O2 Cu2 122.2(3) . . ? C61 O3 Cu3 124.0(3) . . ? C91 O4 Cu4 125.1(3) . . ? C7 N1 Cu1 122.2(3) . . ? C7 N1 C8 105.2(4) . . ? C8 N1 Cu1 132.4(3) . . ? C7 N2 C9 103.0(4) . . ? C15 N3 Cu2 112.7(3) . . ? C19 N3 Cu2 127.3(3) . . ? C19 N3 C15 119.6(4) . . ? C13 N4 Cu2 128.5(3) . . ? C13 N4 C14 118.6(4) . . ? C14 N4 Cu2 112.9(3) . . ? C37 N11 Cu2 120.1(3) . . ? C37 N11 C38 104.3(4) . . ? C38 N11 Cu2 135.4(3) . . ? C37 N12 C39 104.0(4) . . ? C45 N13 Cu3 113.3(3) . . ? C49 N13 Cu3 128.5(3) . . ? C49 N13 C45 117.9(4) . . ? C43 N14 Cu3 127.0(3) . . ? C43 N14 C44 118.3(4) . . ? C44 N14 Cu3 114.7(3) . . ? C67 N21 Cu3 120.7(3) . . ? C67 N21 C68 104.0(4) . . ? C68 N21 Cu3 135.1(3) . . ? C67 N22 C69 103.3(4) . . ? C75 N23 Cu4 113.0(3) . . ? C79 N23 Cu4 127.8(3) . . ? C79 N23 C75 118.7(4) . . ? C73 N24 Cu4 127.6(3) . . ? C73 N24 C74 118.3(4) . . ? C74 N24 Cu4 114.0(3) . . ? C97 N31 Cu4 120.4(3) . . ? C98 N31 Cu4 134.0(3) . . ? C98 N31 C97 103.8(3) . . ? C97 N32 C99 104.3(4) . . ? C105 N33 Cu1 113.1(3) . . ? C109 N33 Cu1 127.4(3) . . ? C109 N33 C105 119.2(4) . . ? C103 N34 Cu1 127.3(3) . . ? C103 N34 C104 118.0(4) . . ? C104 N34 Cu1 114.7(3) . . ? H0AA C0AA H0AB 109.5 . . ? H0AA C0AA H0AC 109.5 . . ? H0AB C0AA H0AC 109.5 . . ? C84 C0AA H0AA 109.5 . . ? C84 C0AA H0AB 109.5 . . ? C84 C0AA H0AC 109.5 . . ? O1 C1 C2 122.9(4) . . ? O1 C1 C6 120.4(4) . . ? C6 C1 C2 116.6(5) . . ? C1 C2 C7 121.3(5) . . ? C3 C2 C1 121.9(5) . . ? C3 C2 C7 116.8(4) . . ? C2 C3 H3 118.9 . . ? C2 C3 C4 122.2(5) . . ? C4 C3 H3 118.9 . . ? C3 C4 C5 114.8(5) . . ? C3 C4 C24 123.0(5) . . ? C5 C4 C24 122.2(5) . . ? C4 C5 H5 117.1 . . ? C6 C5 C4 125.8(5) . . ? C6 C5 H5 117.1 . . ? C1 C6 C20 119.6(5) . . ? C5 C6 C1 118.5(5) . . ? C5 C6 C20 121.9(5) . . ? N1 C7 C2 123.2(4) . . ? N2 C7 N1 114.6(4) . . ? N2 C7 C2 122.2(4) . . ? N1 C8 C9 106.1(4) . . ? N1 C8 C16 131.3(4) . . ? C9 C8 C16 122.5(4) . . ? N2 C9 C8 111.0(4) . . ? N2 C9 C10 126.8(4) . . ? C8 C9 C10 122.1(4) . . ? C11 C10 C9 126.4(5) . . ? C11 C10 C14 117.5(4) . . ? C14 C10 C9 116.2(4) . . ? C10 C11 H11 120.2 . . ? C12 C11 C10 119.6(5) . . ? C12 C11 H11 120.2 . . ? C11 C12 H12 120.3 . . ? C13 C12 C11 119.5(5) . . ? C13 C12 H12 120.3 . . ? N4 C13 C12 122.4(4) . . ? N4 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? N4 C14 C10 122.4(4) . . ? N4 C14 C15 115.7(4) . . ? C10 C14 C15 121.9(4) . . ? N3 C15 C14 116.2(4) . . ? N3 C15 C16 122.2(4) . . ? C16 C15 C14 121.5(4) . . ? C15 C16 C8 115.6(4) . . ? C17 C16 C8 128.3(4) . . ? C17 C16 C15 116.1(4) . . ? C16 C17 H17 119.7 . . ? C18 C17 C16 120.5(4) . . ? C18 C17 H17 119.7 . . ? C17 C18 H18 120.4 . . ? C17 C18 C19 119.3(5) . . ? C19 C18 H18 120.4 . . ? N3 C19 C18 122.2(5) . . ? N3 C19 H19 118.9 . . ? C18 C19 H19 118.9 . . ? C6 C20 C21 109.1(4) . . ? C22 C20 C6 110.5(4) . . ? C22 C20 C21 109.2(4) . . ? C23 C20 C6 112.9(4) . . ? C23 C20 C21 107.2(5) . . ? C23 C20 C22 107.8(5) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C4 C24 C26 113.1(6) . . ? C4 C24 C27 109.8(7) . . ? C4 C24 C27A 110.7(12) . . ? C25 C24 C4 108.9(7) . . ? C25 C24 C26 107.2(7) . . ? C25 C24 C26A 75.6(9) . . ? C25 C24 C27 113.8(8) . . ? C25 C24 C27A 139.0(14) . . ? C25A C24 C4 117.7(8) . . ? C25A C24 C25 44.0(7) . . ? C25A C24 C26 127.5(9) . . ? C25A C24 C26A 110.2(11) . . ? C25A C24 C27 70.7(9) . . ? C25A C24 C27A 105.8(14) . . ? C26A C24 C4 111.4(8) . . ? C26A C24 C26 34.8(7) . . ? C26A C24 C27 131.3(9) . . ? C26A C24 C27A 99.3(13) . . ? C27 C24 C26 104.1(7) . . ? C27A C24 C26 66.0(12) . . ? C27A C24 C27 41.1(11) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? C24 C25A H25D 109.5 . . ? C24 C25A H25E 109.5 . . ? C24 C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? C24 C26A H26D 109.5 . . ? C24 C26A H26E 109.5 . . ? C24 C26A H26F 109.5 . . ? H26D C26A H26E 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? C24 C27A H27D 109.5 . . ? C24 C27A H27E 109.5 . . ? C24 C27A H27F 109.5 . . ? H27D C27A H27E 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? O2 C31 C32 122.9(4) . . ? O2 C31 C36 118.5(4) . . ? C32 C31 C36 118.5(5) . . ? C31 C32 C33 120.7(4) . . ? C31 C32 C37 122.4(4) . . ? C33 C32 C37 116.9(4) . . ? C32 C33 H33 119.1 . . ? C34 C33 C32 121.7(5) . . ? C34 C33 H33 119.1 . . ? C33 C34 C35 116.8(5) . . ? C33 C34 C54 119.5(8) . . ? C33 C34 C54A 124.6(6) . . ? C35 C34 C54 122.3(7) . . ? C35 C34 C54A 118.0(6) . . ? C54A C34 C54 20.0(6) . . ? C34 C35 H35 117.7 . . ? C36 C35 C34 124.6(5) . . ? C36 C35 H35 117.7 . . ? C31 C36 C50 120.9(4) . . ? C35 C36 C31 117.6(5) . . ? C35 C36 C50 121.3(4) . . ? N11 C37 C32 124.3(4) . . ? N12 C37 N11 113.8(4) . . ? N12 C37 C32 121.8(4) . . ? N11 C38 C39 107.7(4) . . ? N11 C38 C46 131.1(4) . . ? C39 C38 C46 121.2(4) . . ? N12 C39 C38 110.1(4) . . ? N12 C39 C40 127.0(4) . . ? C38 C39 C40 122.8(4) . . ? C41 C40 C39 125.7(4) . . ? C41 C40 C44 117.9(4) . . ? C44 C40 C39 116.3(4) . . ? C40 C41 H41 120.6 . . ? C42 C41 C40 118.8(5) . . ? C42 C41 H41 120.6 . . ? C41 C42 H42 120.0 . . ? C41 C42 C43 119.9(5) . . ? C43 C42 H42 120.0 . . ? N14 C43 C42 122.4(5) . . ? N14 C43 H43 118.8 . . ? C42 C43 H43 118.8 . . ? N14 C44 C40 122.5(4) . . ? N14 C44 C45 116.0(4) . . ? C40 C44 C45 121.5(4) . . ? N13 C45 C44 114.7(4) . . ? N13 C45 C46 123.4(4) . . ? C46 C45 C44 122.0(4) . . ? C45 C46 C38 116.1(4) . . ? C47 C46 C38 127.2(4) . . ? C47 C46 C45 116.7(4) . . ? C46 C47 H47 120.2 . . ? C48 C47 C46 119.5(4) . . ? C48 C47 H47 120.2 . . ? C47 C48 H48 120.0 . . ? C47 C48 C49 120.0(5) . . ? C49 C48 H48 120.0 . . ? N13 C49 C48 122.5(4) . . ? N13 C49 H49 118.8 . . ? C48 C49 H49 118.8 . . ? C36 C50 C51 109.6(4) . . ? C36 C50 C52 112.0(4) . . ? C36 C50 C53 112.1(4) . . ? C52 C50 C51 110.1(4) . . ? C53 C50 C51 107.0(4) . . ? C53 C50 C52 106.0(4) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C34 C54 C56 102.2(13) . . ? C55 C54 C34 118.0(14) . . ? C55 C54 C56 104.0(15) . . ? C57 C54 C34 115.8(16) . . ? C57 C54 C55 102.0(17) . . ? C57 C54 C56 114.8(16) . . ? C34 C54A C55A 107.8(8) . . ? C34 C54A C56A 111.2(9) . . ? C56A C54A C55A 106.3(10) . . ? C57A C54A C34 112.0(8) . . ? C57A C54A C55A 115.7(9) . . ? C57A C54A C56A 103.7(9) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? O3 C61 C62 121.7(4) . . ? O3 C61 C66 119.9(4) . . ? C62 C61 C66 118.4(4) . . ? C61 C62 C67 121.8(4) . . ? C63 C62 C61 120.0(4) . . ? C63 C62 C67 117.9(4) . . ? C62 C63 H63 118.6 . . ? C64 C63 C62 122.8(5) . . ? C64 C63 H63 118.6 . . ? C63 C64 C65 116.2(5) . . ? C63 C64 C84 121.2(5) . . ? C65 C64 C84 122.5(4) . . ? C64 C65 H65 117.7 . . ? C66 C65 C64 124.7(4) . . ? C66 C65 H65 117.7 . . ? C61 C66 C80 120.3(4) . . ? C65 C66 C61 117.7(4) . . ? C65 C66 C80 121.9(4) . . ? N21 C67 C62 125.2(4) . . ? N22 C67 N21 114.7(4) . . ? N22 C67 C62 120.1(4) . . ? N21 C68 C69 106.6(4) . . ? N21 C68 C76 131.3(4) . . ? C69 C68 C76 121.8(4) . . ? N22 C69 C68 111.4(4) . . ? N22 C69 C70 127.0(4) . . ? C68 C69 C70 121.6(4) . . ? C71 C70 C69 124.8(4) . . ? C74 C70 C69 117.2(4) . . ? C74 C70 C71 118.1(4) . . ? C70 C71 H71 120.6 . . ? C72 C71 C70 118.7(4) . . ? C72 C71 H71 120.6 . . ? C71 C72 H72 120.1 . . ? C73 C72 C71 119.8(4) . . ? C73 C72 H72 120.1 . . ? N24 C73 C72 122.4(4) . . ? N24 C73 H73 118.8 . . ? C72 C73 H73 118.8 . . ? N24 C74 C70 122.6(4) . . ? N24 C74 C75 115.9(4) . . ? C70 C74 C75 121.5(4) . . ? N23 C75 C74 115.8(4) . . ? N23 C75 C76 122.7(4) . . ? C76 C75 C74 121.5(4) . . ? C75 C76 C68 116.2(4) . . ? C77 C76 C68 127.2(4) . . ? C77 C76 C75 116.5(4) . . ? C76 C77 H77 120.0 . . ? C78 C77 C76 119.9(4) . . ? C78 C77 H77 120.0 . . ? C77 C78 H78 120.2 . . ? C77 C78 C79 119.6(4) . . ? C79 C78 H78 120.2 . . ? N23 C79 C78 122.4(4) . . ? N23 C79 H79 118.8 . . ? C78 C79 H79 118.8 . . ? C81 C80 C66 110.0(4) . . ? C81 C80 C82 110.5(4) . . ? C82 C80 C66 109.0(4) . . ? C83 C80 C66 111.5(4) . . ? C83 C80 C81 108.0(4) . . ? C83 C80 C82 107.9(4) . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C80 C82 H82A 109.5 . . ? C80 C82 H82B 109.5 . . ? C80 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C80 C83 H83A 109.5 . . ? C80 C83 H83B 109.5 . . ? C80 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C0AA C84 C64 109.8(5) . . ? C0AA C84 C86 109.2(5) . . ? C0AA C84 C87 108.1(5) . . ? C64 C84 C86 110.2(4) . . ? C64 C84 C87 111.6(4) . . ? C86 C84 C87 107.9(5) . . ? C84 C86 H86A 109.5 . . ? C84 C86 H86B 109.5 . . ? C84 C86 H86C 109.5 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C84 C87 H87A 109.5 . . ? C84 C87 H87B 109.5 . . ? C84 C87 H87C 109.5 . . ? H87A C87 H87B 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? O4 C91 C92 122.4(4) . . ? O4 C91 C96 119.0(4) . . ? C92 C91 C96 118.6(4) . . ? C91 C92 C93 120.4(4) . . ? C91 C92 C97 123.6(4) . . ? C93 C92 C97 115.8(4) . . ? C92 C93 H93 119.2 . . ? C94 C93 C92 121.6(4) . . ? C94 C93 H93 119.2 . . ? C93 C94 C95 117.1(5) . . ? C93 C94 C114 121.1(5) . . ? C95 C94 C114 121.8(4) . . ? C94 C95 H95 118.1 . . ? C96 C95 C94 123.8(5) . . ? C96 C95 H95 118.1 . . ? C91 C96 C110 120.3(4) . . ? C95 C96 C91 118.5(4) . . ? C95 C96 C110 121.1(4) . . ? N31 C97 C92 123.4(4) . . ? N32 C97 N31 114.1(4) . . ? N32 C97 C92 122.4(4) . . ? N31 C98 C99 107.3(4) . . ? N31 C98 C106 130.7(4) . . ? C99 C98 C106 121.6(4) . . ? N32 C99 C98 110.4(4) . . ? N32 C99 C100 126.8(4) . . ? C98 C99 C100 122.7(4) . . ? C101 C100 C99 126.1(4) . . ? C104 C100 C99 116.4(4) . . ? C104 C100 C101 117.6(4) . . ? C100 C101 H101 120.6 . . ? C102 C101 C100 118.8(4) . . ? C102 C101 H101 120.6 . . ? C101 C102 H102 120.0 . . ? C101 C102 C103 120.1(4) . . ? C103 C102 H102 120.0 . . ? N34 C103 C102 122.1(4) . . ? N34 C103 H103 119.0 . . ? C102 C103 H103 119.0 . . ? N34 C104 C100 123.4(4) . . ? N34 C104 C105 115.2(4) . . ? C100 C104 C105 121.5(4) . . ? N33 C105 C104 115.5(4) . . ? N33 C105 C106 122.9(4) . . ? C106 C105 C104 121.6(4) . . ? C105 C106 C98 116.1(4) . . ? C107 C106 C98 126.9(4) . . ? C107 C106 C105 117.0(4) . . ? C106 C107 H107 120.4 . . ? C108 C107 C106 119.3(4) . . ? C108 C107 H107 120.4 . . ? C107 C108 H108 119.9 . . ? C107 C108 C109 120.1(4) . . ? C109 C108 H108 119.9 . . ? N33 C109 C108 121.5(4) . . ? N33 C109 H109 119.3 . . ? C108 C109 H109 119.3 . . ? C96 C110 C113 111.8(4) . . ? C111 C110 C96 108.6(4) . . ? C111 C110 C113 107.5(5) . . ? C112 C110 C96 111.0(4) . . ? C112 C110 C111 111.1(4) . . ? C112 C110 C113 106.7(5) . . ? C110 C111 H11A 109.5 . . ? C110 C111 H11B 109.5 . . ? C110 C111 H11C 109.5 . . ? H11A C111 H11B 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C110 C112 H11D 109.5 . . ? C110 C112 H11E 109.5 . . ? C110 C112 H11F 109.5 . . ? H11D C112 H11E 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C110 C113 H11G 109.5 . . ? C110 C113 H11H 109.5 . . ? C110 C113 H11I 109.5 . . ? H11G C113 H11H 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C94 C114 C115 109.2(6) . . ? C116 C114 C94 110.8(5) . . ? C116 C114 C115 107.5(6) . . ? C117 C114 C94 110.1(5) . . ? C117 C114 C115 109.4(5) . . ? C117 C114 C116 109.8(6) . . ? C114 C115 H11J 109.5 . . ? C114 C115 H11K 109.5 . . ? C114 C115 H11L 109.5 . . ? H11J C115 H11K 109.5 . . ? H11J C115 H11L 109.5 . . ? H11K C115 H11L 109.5 . . ? C114 C116 H11M 109.5 . . ? C114 C116 H11N 109.5 . . ? C114 C116 H11O 109.5 . . ? H11M C116 H11N 109.5 . . ? H11M C116 H11O 109.5 . . ? H11N C116 H11O 109.5 . . ? C114 C117 H11P 109.5 . . ? C114 C117 H11Q 109.5 . . ? C114 C117 H11R 109.5 . . ? H11P C117 H11Q 109.5 . . ? H11P C117 H11R 109.5 . . ? H11Q C117 H11R 109.5 . . ? N9S C17S C18S 171.1(13) . . ? C17S C18S H18A 109.5 . . ? C17S C18S H18B 109.5 . . ? C17S C18S H18C 109.5 . . ? H18A C18S H18B 109.5 . . ? H18A C18S H18C 109.5 . . ? H18B C18S H18C 109.5 . . ? N12S C23S C24S 159.6(11) . . ? N12S C23S C25S 155.1(11) . . ? C24S C23S C25S 44.8(8) . . ? C23S C24S H24A 109.5 . . ? C23S C24S H24B 109.5 . . ? C23S C24S H24C 109.5 . . ? C23S C25S H25G 109.5 . . ? C23S C25S H25H 109.5 . . ? C23S C25S H25I 109.5 . . ? N6S C11S C12S 174.6(14) . . ? C11S C12S H12A 109.5 . . ? C11S C12S H12B 109.5 . . ? C11S C12S H12C 109.5 . . ? H12A C12S H12B 109.5 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? N10S C19S C20S 176.5(14) . . ? C19S C20S H20A 109.5 . . ? C19S C20S H20B 109.5 . . ? C19S C20S H20C 109.5 . . ? H20A C20S H20B 109.5 . . ? H20A C20S H20C 109.5 . . ? H20B C20S H20C 109.5 . . ? N11S C21S C22S 177.8(17) . . ? C21S C22S H22D 109.5 . . ? C21S C22S H22E 109.5 . . ? C21S C22S H22F 109.5 . . ? H22D C22S H22E 109.5 . . ? H22D C22S H22F 109.5 . . ? H22E C22S H22F 109.5 . . ? N7S C13S C14S 178.3(8) . . ? C13S C14S H14A 109.5 . . ? C13S C14S H14B 109.5 . . ? C13S C14S H14C 109.5 . . ? H14A C14S H14B 109.5 . . ? H14A C14S H14C 109.5 . . ? H14B C14S H14C 109.5 . . ? N8S C15S C16S 179.1(8) . . ? C15S C16S H16A 109.5 . . ? C15S C16S H16B 109.5 . . ? C15S C16S H16C 109.5 . . ? H16A C16S H16B 109.5 . . ? H16A C16S H16C 109.5 . . ? H16B C16S H16C 109.5 . . ? N1S C1S C2S 179.2(8) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? N2S C3S C4S 176.4(9) . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SB 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? N3S C5S C6S 176.2(9) . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? C5S C6S H6SC 109.5 . . ? H6SA C6S H6SB 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? N5S C9S C10S 179.3(6) . . ? C9S C10S H10A 109.5 . . ? C9S C10S H10B 109.5 . . ? C9S C10S H10C 109.5 . . ? H10A C10S H10B 109.5 . . ? H10A C10S H10C 109.5 . . ? H10B C10S H10C 109.5 . . ? N4S C7S C8S 178.8(6) . . ? C7S C8S H8SA 109.5 . . ? C7S C8S H8SB 109.5 . . ? C7S C8S H8SC 109.5 . . ? H8SA C8S H8SB 109.5 . . ? H8SA C8S H8SC 109.5 . . ? H8SB C8S H8SC 109.5 . . ? H1SA O1S H1SB 106(2) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1S H1SA N7S 0.878(10) 2.40(4) 3.154(9) 143(6) 2_676 O1S H1SB N12 0.880(10) 2.054(17) 2.916(6) 166(6) 2_776 data_(I_DMSO)_19a _database_code_depnum_ccdc_archive 'CCDC 899794' #TrackingRef '13677_web_deposit_cif_file_0_DmitryYufit_1346662394.2Fin_ChemComm.cif' _audit_creation_date 2012-07-03 _audit_creation_method ; Olex2 1.2-beta (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '2(C58 H64 Cu2 N8 O4 S2), C2 H6 O S, 4(C4 H10 O)' _chemical_formula_sum 'C134 H174 Cu4 N16 O13 S5' _chemical_formula_weight 2631.35 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y, -z+1/2' 3 'x+1/2, y+1/2, z' 4 '-x+1/2, y+1/2, -z+1/2' 5 '-x, -y, -z' 6 'x, -y, z-1/2' 7 '-x+1/2, -y+1/2, -z' 8 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.6970(14) _cell_length_b 10.1721(4) _cell_length_c 40.0954(15) _cell_angle_alpha 90.00 _cell_angle_beta 93.183(10) _cell_angle_gamma 90.00 _cell_volume 14129.5(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6991 _cell_measurement_temperature 120 _cell_measurement_theta_max 28.75 _cell_measurement_theta_min 2.34 _exptl_absorpt_coefficient_mu 0.729 _exptl_absorpt_correction_T_max 0.729 _exptl_absorpt_correction_T_min 0.0300 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2006/1 (Bruker,2006) was used for absorption correction. R(int) was 0.0795 before and 0.0346 after correction. The Ratio of minimum to maximum transmission is 0.0374391613628. The \l/2 correction factor is 0.0015 ; _exptl_crystal_colour black _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 5560 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.16 _exptl_special_details ; The data collection nominally covered a full sphere of reciprocal space by a combination of 4 sets of \w scans each set at different \f and/or 2\q angles and each scan (10.00 s exposure) covering -0.300\ degrees in \w. The crystal to detector distance was 6.85 cm. ; _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_unetI/netI 0.0594 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 72250 _diffrn_reflns_theta_full 29.00 _diffrn_reflns_theta_max 29.00 _diffrn_reflns_theta_min 1.60 _diffrn_ambient_temperature 120 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 6000 area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _diffrn_source_type 'sealed X-ray tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 13055 _reflns_number_total 18778 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 2.515 _refine_diff_density_min -1.007 _refine_diff_density_rms 0.135 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 776 _refine_ls_number_reflns 18778 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1100 _refine_ls_R_factor_gt 0.0815 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2416 _refine_ls_wR_factor_ref 0.2607 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. MASK (OLEX2) was used to treat diffuse solvent contributions. Total electron count found = 80/unit cell (appr. 1/2 of EtOEt). The intensive properties (density, F(000), etc.) reflect these contributions. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 Cu1 Cu 0.408740(12) 0.08302(5) 0.135654(10) 0.02122(13) Uani 1 1 d . A . Cu2 Cu 0.368738(12) 0.23664(5) 0.320724(11) 0.02362(13) Uani 1 1 d . . . S1 S 0.43299(6) -0.1878(2) 0.09976(7) 0.0694(8) Uani 0.70 1 d P A 1 S1A S 0.46725(11) -0.1541(6) 0.10896(13) 0.0588(15) Uani 0.30 1 d P A 2 S2 S 0.30991(4) 0.46160(13) 0.28065(3) 0.0442(3) Uani 1 1 d D . . S3 S 0.47131(14) 0.3197(4) -0.00726(11) 0.0912(15) Uani 0.50 1 d PD . . O1 O 0.38168(8) 0.0753(3) 0.09269(7) 0.0267(6) Uiso 1 1 d . . . O2 O 0.32663(8) 0.2328(3) 0.34865(7) 0.0256(5) Uiso 1 1 d . . . O3 O 0.43892(10) -0.1134(3) 0.13251(8) 0.0416(8) Uiso 1 1 d . . . O4 O 0.35235(9) 0.4507(3) 0.29340(8) 0.0374(7) Uani 1 1 d D . . O5 O 0.15097(15) 0.2514(4) 0.13814(13) 0.0693(13) Uani 1 1 d . . . O6 O 0.46900(12) -0.3800(4) 0.20743(10) 0.0532(9) Uiso 1 1 d . . . O7 O 0.4857(3) 0.3207(12) -0.0427(2) 0.102(4) Uiso 0.50 1 d PD . . N1 N 0.45046(9) 0.1845(3) 0.11829(7) 0.0228(6) Uani 1 1 d . . . N2 N 0.47298(9) 0.3562(3) 0.08828(8) 0.0267(7) Uani 1 1 d . . . N3 N 0.60076(9) 0.3480(3) 0.14700(8) 0.0234(6) Uani 1 1 d . . . N4 N 0.57723(8) 0.1483(3) 0.18228(7) 0.0209(6) Uani 1 1 d . . . N5 N 0.34058(9) 0.1454(3) 0.28525(7) 0.0228(6) Uani 1 1 d . . . N6 N 0.29865(9) -0.0054(3) 0.26256(7) 0.0227(6) Uani 1 1 d . . . N7 N 0.36672(9) -0.0183(3) 0.15745(8) 0.0234(6) Uani 1 1 d . . . N8 N 0.41244(8) 0.1686(3) 0.18206(7) 0.0206(6) Uani 1 1 d . . . C1 C 0.44330(11) 0.2739(4) 0.09354(9) 0.0243(7) Uani 1 1 d . A . C2 C 0.50136(10) 0.3152(4) 0.11065(9) 0.0244(7) Uani 1 1 d . A . C3 C 0.53972(10) 0.3686(4) 0.11546(9) 0.0236(7) Uani 1 1 d . . . C4 C 0.55402(11) 0.4784(4) 0.09921(10) 0.0279(8) Uani 1 1 d . A . H4 H 0.5386 0.5222 0.0831 0.033 Uiso 1 1 calc R . . C5 C 0.59073(11) 0.5210(4) 0.10721(10) 0.0281(8) Uani 1 1 d . . . H5 H 0.6004 0.5945 0.0967 0.034 Uiso 1 1 calc R A . C6 C 0.61352(11) 0.4528(4) 0.13133(10) 0.0267(8) Uani 1 1 d . A . H6 H 0.6385 0.4820 0.1366 0.032 Uiso 1 1 calc R . . C7 C 0.56378(10) 0.3070(4) 0.14006(9) 0.0215(7) Uani 1 1 d . A . C8 C 0.55093(10) 0.1985(4) 0.15950(8) 0.0213(7) Uani 1 1 d . . . C9 C 0.56727(11) 0.0474(4) 0.20097(10) 0.0256(8) Uani 1 1 d . . . H9 H 0.5853 0.0126 0.2166 0.031 Uiso 1 1 calc R A . C10 C 0.53029(11) -0.0084(4) 0.19785(10) 0.0279(8) Uani 1 1 d . A . H10 H 0.5241 -0.0786 0.2114 0.033 Uiso 1 1 calc R . . C11 C 0.50317(11) 0.0400(4) 0.17494(10) 0.0254(7) Uani 1 1 d . . . H11 H 0.4787 0.0030 0.1728 0.030 Uiso 1 1 calc R A . C12 C 0.51287(10) 0.1465(4) 0.15461(9) 0.0221(7) Uani 1 1 d . A . C13 C 0.48839(10) 0.2092(4) 0.12919(9) 0.0213(7) Uani 1 1 d . A . C14 C 0.40740(10) 0.2801(4) 0.07281(9) 0.0230(7) Uani 1 1 d . . . C15 C 0.37989(11) 0.1768(4) 0.07146(9) 0.0241(7) Uani 1 1 d . A . C16 C 0.34912(11) 0.1829(4) 0.04573(9) 0.0256(8) Uani 1 1 d . . . C17 C 0.34615(11) 0.2949(4) 0.02607(9) 0.0267(8) Uani 1 1 d . A . H17 H 0.3261 0.2985 0.0097 0.032 Uiso 1 1 calc R . . C18 C 0.37115(11) 0.4032(4) 0.02901(9) 0.0256(8) Uani 1 1 d . . . C19 C 0.40201(11) 0.3918(4) 0.05193(9) 0.0247(7) Uani 1 1 d . A . H19 H 0.4199 0.4598 0.0538 0.030 Uiso 1 1 calc R . . C20 C 0.32022(12) 0.0704(4) 0.04120(11) 0.0323(9) Uani 1 1 d . A . C21 C 0.29225(14) 0.0918(5) 0.01018(13) 0.0446(12) Uani 1 1 d . . . H21A H 0.2744 0.0198 0.0082 0.067 Uiso 1 1 calc R A . H21B H 0.3067 0.0964 -0.0095 0.067 Uiso 1 1 calc R . . H21C H 0.2783 0.1724 0.0127 0.067 Uiso 1 1 calc R . . C22 C 0.29580(13) 0.0605(6) 0.07170(13) 0.0443(11) Uani 1 1 d . . . H22A H 0.2801 0.1378 0.0731 0.066 Uiso 1 1 calc R A . H22B H 0.3125 0.0532 0.0915 0.066 Uiso 1 1 calc R . . H22C H 0.2795 -0.0157 0.0696 0.066 Uiso 1 1 calc R . . C23 C 0.34137(15) -0.0607(5) 0.03568(13) 0.0427(11) Uani 1 1 d . . . H23A H 0.3228 -0.1301 0.0325 0.064 Uiso 1 1 calc R A . H23B H 0.3582 -0.0799 0.0549 0.064 Uiso 1 1 calc R . . H23C H 0.3563 -0.0538 0.0163 0.064 Uiso 1 1 calc R . . C24 C 0.36451(12) 0.5241(4) 0.00684(10) 0.0308(9) Uani 1 1 d . A . C25 C 0.32293(14) 0.5726(5) 0.00933(13) 0.0435(11) Uani 1 1 d . . . H25A H 0.3053 0.5043 0.0021 0.065 Uiso 1 1 calc R A . H25B H 0.3188 0.6485 -0.0046 0.065 Uiso 1 1 calc R . . H25C H 0.3187 0.5955 0.0321 0.065 Uiso 1 1 calc R . . C26 C 0.37111(17) 0.4873(5) -0.02938(11) 0.0473(13) Uani 1 1 d . . . H26A H 0.3554 0.4128 -0.0358 0.071 Uiso 1 1 calc R A . H26B H 0.3978 0.4657 -0.0314 0.071 Uiso 1 1 calc R . . H26C H 0.3643 0.5603 -0.0437 0.071 Uiso 1 1 calc R . . C27 C 0.39168(15) 0.6361(5) 0.01669(15) 0.0477(13) Uani 1 1 d . . . H27A H 0.3863 0.7099 0.0023 0.072 Uiso 1 1 calc R A . H27B H 0.4179 0.6082 0.0146 0.072 Uiso 1 1 calc R . . H27C H 0.3881 0.6610 0.0394 0.072 Uiso 1 1 calc R . . C31 C 0.30822(10) 0.0707(4) 0.28903(9) 0.0227(7) Uani 1 1 d . . . C32 C 0.32596(10) 0.0229(4) 0.24017(9) 0.0219(7) Uani 1 1 d . A . C33 C 0.33033(10) -0.0319(4) 0.20754(9) 0.0213(7) Uani 1 1 d . . . C34 C 0.30768(11) -0.1322(4) 0.19262(9) 0.0253(8) Uani 1 1 d . A . H34 H 0.2882 -0.1712 0.2041 0.030 Uiso 1 1 calc R . . C35 C 0.31468(11) -0.1724(4) 0.16058(9) 0.0268(8) Uani 1 1 d . . . H35 H 0.2998 -0.2383 0.1502 0.032 Uiso 1 1 calc R A . C36 C 0.34476(12) -0.1122(4) 0.14376(10) 0.0274(8) Uani 1 1 d . A . H36 H 0.3493 -0.1397 0.1222 0.033 Uiso 1 1 calc R . . C37 C 0.36058(10) 0.0198(4) 0.18928(9) 0.0218(7) Uani 1 1 d . A . C38 C 0.38551(9) 0.1226(4) 0.20280(9) 0.0199(7) Uani 1 1 d . A . C39 C 0.43405(11) 0.2703(4) 0.19215(10) 0.0248(7) Uani 1 1 d . A . H39 H 0.4521 0.3028 0.1779 0.030 Uiso 1 1 calc R . . C40 C 0.43087(11) 0.3308(4) 0.22316(10) 0.0260(8) Uani 1 1 d . . . H40 H 0.4464 0.4023 0.2293 0.031 Uiso 1 1 calc R A . C41 C 0.40449(10) 0.2834(4) 0.24462(9) 0.0235(7) Uani 1 1 d . A . H41 H 0.4023 0.3224 0.2654 0.028 Uiso 1 1 calc R . . C42 C 0.38086(10) 0.1758(4) 0.23501(9) 0.0211(7) Uani 1 1 d . . . C43 C 0.35146(10) 0.1184(4) 0.25355(9) 0.0207(7) Uani 1 1 d . A . C44 C 0.28609(10) 0.0738(4) 0.31914(9) 0.0222(7) Uani 1 1 d . . . C45 C 0.29708(10) 0.1513(4) 0.34779(9) 0.0218(7) Uani 1 1 d . . . C46 C 0.27514(10) 0.1388(4) 0.37675(9) 0.0225(7) Uani 1 1 d . . . C47 C 0.24311(10) 0.0570(4) 0.37540(9) 0.0232(7) Uani 1 1 d . . . H47 H 0.2289 0.0500 0.3943 0.028 Uiso 1 1 calc R . . C48 C 0.23109(11) -0.0154(4) 0.34705(9) 0.0269(8) Uani 1 1 d . . . C49 C 0.25321(11) -0.0067(4) 0.31936(9) 0.0261(8) Uani 1 1 d . . . H49 H 0.2461 -0.0555 0.3004 0.031 Uiso 1 1 calc R . . C50 C 0.28755(11) 0.2113(4) 0.40922(10) 0.0279(8) Uani 1 1 d . . . C51 C 0.28865(13) 0.3610(4) 0.40353(11) 0.0351(9) Uani 1 1 d . . . H51A H 0.3076 0.3813 0.3878 0.053 Uiso 1 1 calc R . . H51B H 0.2952 0.4045 0.4243 0.053 Uiso 1 1 calc R . . H51C H 0.2638 0.3905 0.3949 0.053 Uiso 1 1 calc R . . C52 C 0.32775(13) 0.1645(5) 0.42205(11) 0.0390(10) Uani 1 1 d . . . H52A H 0.3264 0.0739 0.4286 0.059 Uiso 1 1 calc R . . H52B H 0.3365 0.2167 0.4409 0.059 Uiso 1 1 calc R . . H52C H 0.3455 0.1736 0.4046 0.059 Uiso 1 1 calc R . . C53 C 0.25983(13) 0.1865(5) 0.43696(10) 0.0371(10) Uani 1 1 d . . . H53A H 0.2346 0.2181 0.4300 0.056 Uiso 1 1 calc R . . H53B H 0.2689 0.2320 0.4569 0.056 Uiso 1 1 calc R . . H53C H 0.2586 0.0940 0.4414 0.056 Uiso 1 1 calc R . . C54 C 0.19514(13) -0.1039(5) 0.34670(10) 0.0362(10) Uani 1 1 d . . . C55 C 0.16765(14) -0.0686(6) 0.31717(13) 0.0463(12) Uani 1 1 d . . . H55A H 0.1793 -0.0904 0.2967 0.069 Uiso 1 1 calc R . . H55B H 0.1622 0.0239 0.3176 0.069 Uiso 1 1 calc R . . H55C H 0.1441 -0.1171 0.3186 0.069 Uiso 1 1 calc R . . C56 C 0.20825(17) -0.2485(6) 0.34300(16) 0.0544(14) Uani 1 1 d . . . H56A H 0.1870 -0.3062 0.3466 0.082 Uiso 1 1 calc R . . H56B H 0.2290 -0.2669 0.3592 0.082 Uiso 1 1 calc R . . H56C H 0.2169 -0.2620 0.3209 0.082 Uiso 1 1 calc R . . C57 C 0.17371(18) -0.0943(8) 0.37891(14) 0.066(2) Uani 1 1 d . . . H57A H 0.1651 -0.0056 0.3818 0.100 Uiso 1 1 calc R . . H57B H 0.1907 -0.1190 0.3975 0.100 Uiso 1 1 calc R . . H57C H 0.1518 -0.1523 0.3776 0.100 Uiso 1 1 calc R . . C58 C 0.4612(4) -0.3386(12) 0.1105(3) 0.083(3) Uiso 0.70 1 d P A 1 H58A H 0.4492 -0.4152 0.0994 0.125 Uiso 0.70 1 d PR A 1 H58B H 0.4621 -0.3518 0.1348 0.125 Uiso 0.70 1 d PR A 1 H58C H 0.4875 -0.3276 0.1032 0.125 Uiso 0.70 1 d PR A 1 C58A C 0.4672(4) -0.3069(14) 0.0943(4) 0.029(3) Uiso 0.30 1 d P A 2 H58D H 0.4714 -0.3690 0.1129 0.043 Uiso 0.30 1 d PR A 2 H58E H 0.4880 -0.3160 0.0789 0.043 Uiso 0.30 1 d PR A 2 H58F H 0.4423 -0.3258 0.0825 0.043 Uiso 0.30 1 d PR A 2 C59 C 0.4545(3) -0.1180(11) 0.0709(3) 0.063(3) Uiso 0.70 1 d P A 1 H59A H 0.4720 -0.0507 0.0806 0.095 Uiso 0.70 1 d PR A 1 H59B H 0.4353 -0.0763 0.0555 0.095 Uiso 0.70 1 d PR A 1 H59C H 0.4694 -0.1821 0.0586 0.095 Uiso 0.70 1 d PR A 1 C59A C 0.4539(4) -0.0703(14) 0.0629(3) 0.022(2) Uiso 0.30 1 d P A 2 H59D H 0.4603 0.0235 0.0626 0.033 Uiso 0.30 1 d PR A 2 H59E H 0.4261 -0.0818 0.0579 0.033 Uiso 0.30 1 d PR A 2 H59F H 0.4682 -0.1164 0.0461 0.033 Uiso 0.30 1 d PR A 2 C60 C 0.28424(16) 0.5090(6) 0.31578(15) 0.0555(14) Uani 1 1 d D . . H60A H 0.2973 0.5811 0.3270 0.083 Uiso 1 1 calc R . . H60B H 0.2829 0.4361 0.3309 0.083 Uiso 1 1 calc R . . H60C H 0.2586 0.5355 0.3085 0.083 Uiso 1 1 calc R . . C61 C 0.30507(19) 0.6140(6) 0.25920(15) 0.0582(15) Uani 1 1 d D . . H61A H 0.2782 0.6319 0.2541 0.087 Uiso 1 1 calc R . . H61B H 0.3183 0.6095 0.2388 0.087 Uiso 1 1 calc R . . H61C H 0.3160 0.6829 0.2731 0.087 Uiso 1 1 calc R . . C62 C 0.17913(19) 0.3154(7) 0.12152(16) 0.0600(15) Uani 1 1 d . . . H62A H 0.2011 0.3301 0.1371 0.072 Uiso 1 1 calc R . . H62B H 0.1692 0.4009 0.1146 0.072 Uiso 1 1 calc R . . C63 C 0.1928(2) 0.2484(7) 0.09215(17) 0.0654(17) Uani 1 1 d . . . H63A H 0.1775 0.1687 0.0879 0.098 Uiso 1 1 d R . . H63B H 0.1899 0.3069 0.0727 0.098 Uiso 1 1 d R . . H63C H 0.2201 0.2246 0.0960 0.098 Uiso 1 1 d R . . C64 C 0.1371(2) 0.3260(9) 0.1657(2) 0.095(3) Uani 1 1 d . . . H64A H 0.1265 0.4093 0.1578 0.114 Uiso 1 1 calc R . . H64B H 0.1581 0.3435 0.1821 0.114 Uiso 1 1 calc R . . C65 C 0.1063(3) 0.2448(8) 0.1811(3) 0.100(3) Uani 1 1 d . . . H65A H 0.0972 0.2900 0.2002 0.149 Uiso 1 1 calc R . . H65B H 0.1168 0.1612 0.1880 0.149 Uiso 1 1 calc R . . H65C H 0.0851 0.2316 0.1650 0.149 Uiso 1 1 calc R . . C66 C 0.5087(3) -0.3682(10) 0.2046(3) 0.042(2) Uiso 0.50 1 d P B 2 H66A H 0.5210 -0.3417 0.2259 0.051 Uiso 0.50 1 calc PR B 2 H66B H 0.5139 -0.3016 0.1882 0.051 Uiso 0.50 1 calc PR B 2 C66A C 0.4993(3) -0.4081(12) 0.1853(3) 0.051(3) Uiso 0.50 1 d P B 1 H66C H 0.5089 -0.3265 0.1764 0.061 Uiso 0.50 1 calc PR B 1 H66D H 0.4891 -0.4612 0.1668 0.061 Uiso 0.50 1 calc PR B 1 C67 C 0.5240(5) -0.4929(14) 0.1946(4) 0.055(4) Uiso 0.50 1 d P B 2 H67A H 0.5037 -0.5410 0.1818 0.083 Uiso 0.50 1 d PR B 2 H67B H 0.5330 -0.5451 0.2140 0.083 Uiso 0.50 1 d PR B 2 H67C H 0.5457 -0.4769 0.1804 0.083 Uiso 0.50 1 d PR B 2 C67A C 0.5320(5) -0.4800(16) 0.2035(4) 0.060(4) Uiso 0.50 1 d P B 1 H67D H 0.5551 -0.4788 0.1905 0.090 Uiso 0.50 1 d PR B 1 H67E H 0.5238 -0.5712 0.2066 0.090 Uiso 0.50 1 d PR B 1 H67F H 0.5379 -0.4391 0.2253 0.090 Uiso 0.50 1 d PR B 1 C68 C 0.4366(4) -0.3241(14) 0.1942(3) 0.060(3) Uiso 0.50 1 d P B 1 H68A H 0.4236 -0.3834 0.1783 0.072 Uiso 0.50 1 calc PR B 1 H68B H 0.4427 -0.2436 0.1826 0.072 Uiso 0.50 1 calc PR B 1 C68A C 0.4473(3) -0.2666(12) 0.2157(3) 0.052(3) Uiso 0.50 1 d P B 2 H68C H 0.4555 -0.2379 0.2381 0.062 Uiso 0.50 1 calc PR B 2 H68D H 0.4527 -0.1961 0.2004 0.062 Uiso 0.50 1 calc PR B 2 C69 C 0.4078(5) -0.2907(17) 0.2263(4) 0.066(4) Uiso 0.50 1 d P B 1 H69A H 0.3807 -0.3004 0.2182 0.099 Uiso 0.50 1 d PR B 1 H69B H 0.4124 -0.2002 0.2339 0.099 Uiso 0.50 1 d PR B 1 H69C H 0.4134 -0.3515 0.2449 0.099 Uiso 0.50 1 d PR B 1 C69A C 0.4094(4) -0.2894(13) 0.2143(3) 0.046(3) Uiso 0.50 1 d P B 2 H69D H 0.4047 -0.3733 0.2255 0.069 Uiso 0.50 1 d PR B 2 H69E H 0.3995 -0.2941 0.1910 0.069 Uiso 0.50 1 d PR B 2 H69F H 0.3963 -0.2186 0.2258 0.069 Uiso 0.50 1 d PR B 2 C70 C 0.5065(4) 0.234(2) 0.0182(4) 0.134(8) Uiso 0.50 1 d PD . . H70A H 0.5002 0.1414 0.0212 0.201 Uiso 0.50 1 d PR . . H70B H 0.5082 0.2784 0.0400 0.201 Uiso 0.50 1 d PR . . H70C H 0.5314 0.2415 0.0078 0.201 Uiso 0.50 1 d PR . . H71A H 0.4412 0.1218 -0.0292 0.201 Uiso 0.50 1 d PR . . H71B H 0.4111 0.2065 -0.0093 0.201 Uiso 0.50 1 d PR . . H71C H 0.4429 0.1187 0.0108 0.201 Uiso 0.50 1 d PR . . C71 C 0.4373(4) 0.1865(14) -0.0085(4) 0.085(4) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0178(2) 0.0258(2) 0.0196(2) 0.00212(17) -0.00218(16) -0.00005(17) Cu2 0.0145(2) 0.0315(3) 0.0247(2) -0.00554(18) -0.00037(16) -0.00562(17) S1 0.0302(9) 0.0593(13) 0.117(2) -0.0540(14) -0.0090(11) 0.0062(9) S1A 0.0233(18) 0.081(3) 0.071(3) -0.049(3) -0.0092(18) 0.018(2) S2 0.0467(7) 0.0398(6) 0.0445(6) -0.0006(5) -0.0113(5) 0.0064(5) S3 0.107(3) 0.067(2) 0.106(3) 0.015(2) 0.068(3) 0.032(2) O4 0.0354(16) 0.0343(16) 0.0428(17) 0.0041(14) 0.0048(13) 0.0013(13) O5 0.069(3) 0.054(3) 0.085(3) -0.015(2) 0.000(3) -0.005(2) N1 0.0184(14) 0.0298(17) 0.0199(14) 0.0038(12) -0.0026(11) 0.0027(12) N2 0.0162(14) 0.0335(18) 0.0296(16) 0.0098(14) -0.0056(12) 0.0006(13) N3 0.0145(13) 0.0298(17) 0.0260(15) 0.0048(13) 0.0006(11) 0.0036(12) N4 0.0164(13) 0.0245(15) 0.0215(14) 0.0025(12) -0.0006(11) 0.0031(11) N5 0.0172(14) 0.0298(17) 0.0212(14) -0.0007(12) -0.0006(11) -0.0047(12) N6 0.0201(14) 0.0281(16) 0.0198(14) 0.0007(12) -0.0011(11) -0.0080(12) N7 0.0231(15) 0.0253(16) 0.0212(14) 0.0031(12) -0.0028(11) -0.0005(12) N8 0.0172(13) 0.0232(15) 0.0213(14) 0.0042(12) -0.0005(11) 0.0009(11) C1 0.0211(17) 0.0286(19) 0.0226(17) 0.0036(14) -0.0035(13) 0.0019(14) C2 0.0185(16) 0.0290(19) 0.0252(17) 0.0034(15) -0.0017(13) 0.0030(14) C3 0.0189(16) 0.0262(18) 0.0254(17) 0.0054(14) -0.0017(13) 0.0018(14) C4 0.0230(18) 0.032(2) 0.0284(19) 0.0062(16) -0.0033(14) 0.0024(15) C5 0.0236(18) 0.031(2) 0.0294(19) 0.0076(16) 0.0033(15) 0.0003(15) C6 0.0163(16) 0.031(2) 0.0326(19) 0.0041(16) 0.0018(14) 0.0000(14) C7 0.0168(15) 0.0233(17) 0.0242(17) 0.0037(14) -0.0015(13) 0.0025(13) C8 0.0195(16) 0.0258(18) 0.0184(15) -0.0001(13) -0.0018(12) 0.0064(14) C9 0.0197(17) 0.0285(19) 0.0279(18) 0.0036(15) -0.0045(14) 0.0051(14) C10 0.0262(18) 0.029(2) 0.0282(18) 0.0078(16) -0.0039(15) 0.0007(15) C11 0.0227(17) 0.0246(18) 0.0287(18) 0.0037(15) 0.0000(14) 0.0007(14) C12 0.0206(16) 0.0257(18) 0.0200(16) 0.0024(14) -0.0011(13) 0.0031(14) C13 0.0158(15) 0.0265(18) 0.0213(16) 0.0045(14) -0.0018(12) 0.0025(13) C14 0.0169(16) 0.032(2) 0.0196(16) 0.0027(14) -0.0023(12) 0.0008(14) C15 0.0211(17) 0.032(2) 0.0190(16) 0.0006(14) -0.0009(13) 0.0026(15) C16 0.0230(17) 0.032(2) 0.0213(16) -0.0032(15) -0.0030(14) 0.0018(15) C17 0.0235(18) 0.034(2) 0.0212(16) -0.0026(15) -0.0077(14) 0.0065(15) C18 0.0219(17) 0.033(2) 0.0224(17) 0.0021(15) 0.0013(14) 0.0046(15) C19 0.0196(16) 0.0291(19) 0.0254(17) 0.0037(15) -0.0003(13) 0.0028(14) C20 0.028(2) 0.035(2) 0.033(2) 0.0046(17) -0.0071(16) -0.0026(17) C21 0.038(2) 0.043(3) 0.050(3) 0.001(2) -0.021(2) -0.010(2) C22 0.026(2) 0.058(3) 0.049(3) 0.002(2) 0.0005(19) -0.006(2) C23 0.041(3) 0.039(3) 0.047(3) -0.009(2) -0.012(2) -0.001(2) C24 0.033(2) 0.032(2) 0.0258(18) 0.0020(16) -0.0086(16) 0.0090(17) C25 0.036(2) 0.044(3) 0.050(3) 0.009(2) 0.000(2) 0.016(2) C26 0.067(3) 0.047(3) 0.028(2) 0.008(2) 0.004(2) 0.019(3) C27 0.038(3) 0.037(3) 0.066(3) 0.018(2) -0.018(2) -0.004(2) C31 0.0174(16) 0.0279(19) 0.0223(16) 0.0019(14) -0.0016(13) -0.0056(14) C32 0.0175(16) 0.0260(18) 0.0220(16) 0.0013(14) -0.0016(13) -0.0032(13) C33 0.0189(16) 0.0220(17) 0.0225(16) 0.0008(13) -0.0032(13) -0.0008(13) C34 0.0217(17) 0.0273(19) 0.0264(18) 0.0032(15) -0.0024(14) -0.0075(15) C35 0.0281(19) 0.0276(19) 0.0236(17) -0.0014(15) -0.0078(14) -0.0062(15) C36 0.031(2) 0.0275(19) 0.0231(17) -0.0008(15) -0.0030(15) -0.0034(16) C37 0.0186(16) 0.0246(18) 0.0217(16) 0.0002(14) -0.0042(13) 0.0013(13) C38 0.0128(14) 0.0218(17) 0.0247(16) 0.0039(13) -0.0042(12) 0.0014(12) C39 0.0177(16) 0.0268(19) 0.0300(19) 0.0047(15) 0.0008(14) -0.0018(14) C40 0.0186(16) 0.0250(19) 0.034(2) 0.0018(15) 0.0013(14) -0.0028(14) C41 0.0198(16) 0.0257(18) 0.0249(17) -0.0002(14) -0.0011(13) -0.0025(14) C42 0.0166(15) 0.0255(18) 0.0206(16) 0.0036(13) -0.0050(12) -0.0011(13) C43 0.0154(15) 0.0252(17) 0.0210(16) 0.0027(13) -0.0023(12) -0.0029(13) C44 0.0177(16) 0.0287(19) 0.0197(16) 0.0016(14) -0.0040(12) -0.0044(14) C45 0.0164(15) 0.0198(17) 0.0287(18) -0.0006(14) -0.0030(13) -0.0028(13) C46 0.0212(16) 0.0240(18) 0.0218(16) -0.0004(14) -0.0026(13) -0.0040(14) C47 0.0207(16) 0.0276(19) 0.0209(16) 0.0023(14) -0.0014(13) -0.0053(14) C48 0.0220(17) 0.034(2) 0.0241(17) -0.0004(15) -0.0015(14) -0.0110(15) C49 0.0227(17) 0.032(2) 0.0230(17) 0.0011(15) -0.0024(14) -0.0087(15) C50 0.0251(18) 0.035(2) 0.0236(17) -0.0043(16) 0.0029(14) -0.0091(16) C51 0.036(2) 0.032(2) 0.039(2) -0.0099(18) 0.0117(18) -0.0102(18) C52 0.032(2) 0.048(3) 0.036(2) -0.006(2) -0.0058(18) -0.007(2) C53 0.036(2) 0.050(3) 0.0260(19) -0.0079(18) 0.0085(17) -0.021(2) C54 0.031(2) 0.051(3) 0.0272(19) -0.0059(18) 0.0017(16) -0.022(2) C55 0.028(2) 0.062(3) 0.048(3) -0.002(2) -0.0033(19) -0.019(2) C56 0.049(3) 0.047(3) 0.067(4) 0.007(3) -0.003(3) -0.023(2) C57 0.055(3) 0.103(5) 0.044(3) -0.020(3) 0.021(2) -0.054(4) C60 0.038(3) 0.060(4) 0.069(4) 0.015(3) 0.005(2) 0.008(3) C61 0.067(4) 0.055(3) 0.051(3) 0.025(3) -0.005(3) 0.009(3) C62 0.059(4) 0.060(4) 0.062(4) 0.009(3) 0.010(3) 0.008(3) C63 0.063(4) 0.062(4) 0.070(4) -0.015(3) -0.002(3) -0.009(3) C64 0.068(5) 0.088(6) 0.131(7) -0.063(6) 0.023(5) -0.014(4) C65 0.115(8) 0.064(5) 0.126(8) 0.006(5) 0.053(6) 0.013(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.917(3) . ? Cu1 O3 2.262(4) . ? Cu1 N1 1.938(3) . ? Cu1 N7 2.023(3) . ? Cu1 N8 2.052(3) . ? Cu2 O2 1.890(3) . ? Cu2 O4 2.489(3) . ? Cu2 N3 1.981(3) 2_655 ? Cu2 N4 2.088(3) 2_655 ? Cu2 N5 1.920(3) . ? S1 O3 1.520(4) . ? S1 C58 1.858(13) . ? S1 H58F 1.6064 . ? S1 C59 1.582(11) . ? S1A O3 1.460(5) . ? S1A C58A 1.662(15) . ? S1A H59A 1.5632 . ? S1A C59A 2.063(15) . ? S2 O4 1.536(3) . ? S2 C60 1.774(6) . ? S2 C61 1.776(5) . ? S3 O7 1.532(8) . ? S3 C70 1.775(9) . ? S3 C71 1.796(9) . ? O1 C15 1.337(5) . ? O2 C45 1.317(4) . ? O5 C62 1.376(8) . ? O5 C64 1.446(8) . ? O6 C66 1.393(11) . ? O6 C66A 1.442(12) . ? O6 C68 1.344(13) . ? O6 C68A 1.426(12) . ? N1 C1 1.359(5) . ? N1 C13 1.386(4) . ? N2 C1 1.353(5) . ? N2 C2 1.360(4) . ? N3 Cu2 1.981(3) 2_655 ? N3 C6 1.326(5) . ? N3 C7 1.363(5) . ? N4 Cu2 2.088(3) 2_655 ? N4 C8 1.354(4) . ? N4 C9 1.328(5) . ? N5 C31 1.371(5) . ? N5 C43 1.374(5) . ? N6 C31 1.340(5) . ? N6 C32 1.372(5) . ? N7 C36 1.322(5) . ? N7 C37 1.362(5) . ? N8 C38 1.368(5) . ? N8 C39 1.328(5) . ? C1 C14 1.460(5) . ? C2 C3 1.441(5) . ? C2 C13 1.398(5) . ? C3 C4 1.398(6) . ? C3 C7 1.404(5) . ? C4 H4 0.9300 . ? C4 C5 1.367(5) . ? C5 H5 0.9300 . ? C5 C6 1.399(5) . ? C6 H6 0.9300 . ? C7 C8 1.436(5) . ? C8 C12 1.426(5) . ? C9 H9 0.9300 . ? C9 C10 1.402(5) . ? C10 H10 0.9300 . ? C10 C11 1.370(5) . ? C11 H11 0.9300 . ? C11 C12 1.408(5) . ? C12 C13 1.439(5) . ? C14 C15 1.419(5) . ? C14 C19 1.418(5) . ? C15 C16 1.444(5) . ? C16 C17 1.386(6) . ? C16 C20 1.525(6) . ? C17 H17 0.9300 . ? C17 C18 1.403(6) . ? C18 C19 1.377(5) . ? C18 C24 1.527(6) . ? C19 H19 0.9300 . ? C20 C21 1.550(6) . ? C20 C22 1.529(7) . ? C20 C23 1.545(7) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 C25 1.533(6) . ? C24 C26 1.529(6) . ? C24 C27 1.517(7) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C31 C44 1.467(5) . ? C32 C33 1.438(5) . ? C32 C43 1.401(5) . ? C33 C34 1.401(5) . ? C33 C37 1.414(5) . ? C34 H34 0.9300 . ? C34 C35 1.383(5) . ? C35 H35 0.9300 . ? C35 C36 1.413(6) . ? C36 H36 0.9300 . ? C37 C38 1.443(5) . ? C38 C42 1.418(5) . ? C39 H39 0.9300 . ? C39 C40 1.397(6) . ? C40 H40 0.9300 . ? C40 C41 1.378(5) . ? C41 H41 0.9300 . ? C41 C42 1.408(5) . ? C42 C43 1.421(5) . ? C44 C45 1.428(5) . ? C44 C49 1.404(5) . ? C45 C46 1.429(5) . ? C46 C47 1.387(5) . ? C46 C50 1.537(5) . ? C47 H47 0.9300 . ? C47 C48 1.398(5) . ? C48 C49 1.387(5) . ? C48 C54 1.538(5) . ? C49 H49 0.9300 . ? C50 C51 1.541(6) . ? C50 C52 1.535(6) . ? C50 C53 1.531(5) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 C55 1.522(7) . ? C54 C56 1.549(8) . ? C54 C57 1.529(6) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9800 . ? C58 H58B 0.9799 . ? C58 H58C 0.9801 . ? C58 H58D 0.4763 . ? C58 H58F 1.2761 . ? C58A H58A 1.2873 . ? C58A H58C 0.8002 . ? C58A H58D 0.9801 . ? C58A H58E 0.9801 . ? C58A H58F 0.9799 . ? C59 H59A 0.9801 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C59 H59D 1.4925 . ? C59 H59E 1.1497 . ? C59 H59F 1.1262 . ? C59A H59A 0.9430 . ? C59A H59B 0.6981 . ? C59A H59C 1.2738 . ? C59A H59D 0.9800 . ? C59A H59E 0.9800 . ? C59A H59F 0.9802 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C63 1.463(9) . ? C63 H63A 0.9800 . ? C63 H63B 0.9801 . ? C63 H63C 0.9799 . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 C65 1.511(12) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C66 C67 1.441(18) . ? C66 H67F 1.4627 . ? C66A H66C 0.9700 . ? C66A H66D 0.9700 . ? C66A H67A 1.3680 . ? C66A C67A 1.502(19) . ? C67 H67A 0.9799 . ? C67 H67B 0.9800 . ? C67 H67C 0.9797 . ? C67 H67D 1.1073 . ? C67 H67E 0.9320 . ? C67 H67F 1.4072 . ? C67A H67A 1.4169 . ? C67A H67B 0.7853 . ? C67A H67C 1.0635 . ? C67A H67D 0.9798 . ? C67A H67E 0.9800 . ? C67A H67F 0.9801 . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C68 C69 1.71(2) . ? C68 H69E 1.3230 . ? C68A H68C 0.9700 . ? C68A H68D 0.9700 . ? C68A C69A 1.334(17) . ? C69 H69A 0.9799 . ? C69 H69B 0.9800 . ? C69 H69C 0.9799 . ? C69 H69D 0.8467 . ? C69 H69E 1.4272 . ? C69 H69F 0.8346 . ? C69A H69A 1.0222 . ? C69A H69B 1.1994 . ? C69A H69C 1.3771 . ? C69A H69D 0.9801 . ? C69A H69E 0.9801 . ? C69A H69F 0.9800 . ? C70 H70A 0.9801 . ? C70 H70B 0.9801 . ? C70 H70C 0.9799 . ? C71 H71A 1.0724 . ? C71 H71B 0.9316 . ? C71 H71C 1.0456 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O3 96.81(12) . . ? O1 Cu1 N1 92.14(12) . . ? O1 Cu1 N7 92.21(12) . . ? O1 Cu1 N8 146.63(12) . . ? N1 Cu1 O3 95.32(13) . . ? N1 Cu1 N7 175.45(13) . . ? N1 Cu1 N8 95.14(13) . . ? N7 Cu1 O3 85.48(13) . . ? N7 Cu1 N8 80.48(12) . . ? N8 Cu1 O3 114.80(12) . . ? O2 Cu2 O4 96.53(11) . . ? O2 Cu2 N3 91.57(12) . 2_655 ? O2 Cu2 N4 138.70(12) . 2_655 ? O2 Cu2 N5 92.89(12) . . ? N3 Cu2 O4 83.57(13) 2_655 . ? N3 Cu2 N4 80.49(12) 2_655 2_655 ? N4 Cu2 O4 122.33(11) 2_655 . ? N5 Cu2 O4 90.14(12) . . ? N5 Cu2 N3 172.67(14) . 2_655 ? N5 Cu2 N4 99.84(13) . 2_655 ? O3 S1 C58 99.6(4) . . ? O3 S1 H58F 141.9 . . ? O3 S1 C59 111.2(4) . . ? C58 S1 H58F 42.5 . . ? C59 S1 C58 106.1(6) . . ? C59 S1 H58F 87.8 . . ? O3 S1A C58A 120.3(7) . . ? O3 S1A H59A 112.4 . . ? O3 S1A C59A 109.6(5) . . ? C58A S1A H59A 111.8 . . ? C58A S1A C59A 94.3(7) . . ? C59A S1A H59A 25.7 . . ? O4 S2 C60 105.6(2) . . ? O4 S2 C61 106.7(3) . . ? C60 S2 C61 96.3(3) . . ? O7 S3 C70 106.6(7) . . ? O7 S3 C71 103.1(6) . . ? C70 S3 C71 94.4(6) . . ? C15 O1 Cu1 122.9(2) . . ? C45 O2 Cu2 128.6(2) . . ? S1 O3 Cu1 116.6(2) . . ? S1A O3 Cu1 128.1(3) . . ? S1A O3 S1 50.5(2) . . ? S2 O4 Cu2 113.65(17) . . ? C62 O5 C64 113.4(5) . . ? C66 O6 C66A 37.7(6) . . ? C66 O6 C68A 119.1(7) . . ? C68 O6 C66 137.8(8) . . ? C68 O6 C66A 117.6(8) . . ? C68 O6 C68A 46.3(7) . . ? C68A O6 C66A 135.7(8) . . ? C1 N1 Cu1 120.6(2) . . ? C1 N1 C13 103.9(3) . . ? C13 N1 Cu1 134.3(2) . . ? C1 N2 C2 103.7(3) . . ? C6 N3 Cu2 126.1(3) . 2_655 ? C6 N3 C7 119.0(3) . . ? C7 N3 Cu2 114.9(2) . 2_655 ? C8 N4 Cu2 111.9(2) . 2_655 ? C9 N4 Cu2 128.9(2) . 2_655 ? C9 N4 C8 119.0(3) . . ? C31 N5 Cu2 124.9(2) . . ? C31 N5 C43 105.1(3) . . ? C43 N5 Cu2 128.9(2) . . ? C31 N6 C32 104.3(3) . . ? C36 N7 Cu1 127.0(3) . . ? C36 N7 C37 118.6(3) . . ? C37 N7 Cu1 114.4(2) . . ? C38 N8 Cu1 113.3(2) . . ? C39 N8 Cu1 127.8(3) . . ? C39 N8 C38 118.4(3) . . ? N1 C1 C14 124.1(3) . . ? N2 C1 N1 114.7(3) . . ? N2 C1 C14 121.1(3) . . ? N2 C2 C3 127.0(4) . . ? N2 C2 C13 110.2(3) . . ? C13 C2 C3 122.8(3) . . ? C4 C3 C2 126.0(3) . . ? C4 C3 C7 118.1(3) . . ? C7 C3 C2 115.8(3) . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.6(4) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 120.4 . . ? C4 C5 C6 119.3(4) . . ? C6 C5 H5 120.4 . . ? N3 C6 C5 122.4(4) . . ? N3 C6 H6 118.8 . . ? C5 C6 H6 118.8 . . ? N3 C7 C3 121.5(3) . . ? N3 C7 C8 116.2(3) . . ? C3 C7 C8 122.3(3) . . ? N4 C8 C7 116.0(3) . . ? N4 C8 C12 122.5(3) . . ? C12 C8 C7 121.5(3) . . ? N4 C9 H9 119.1 . . ? N4 C9 C10 121.9(3) . . ? C10 C9 H9 119.1 . . ? C9 C10 H10 119.8 . . ? C11 C10 C9 120.4(4) . . ? C11 C10 H10 119.8 . . ? C10 C11 H11 120.4 . . ? C10 C11 C12 119.2(4) . . ? C12 C11 H11 120.4 . . ? C8 C12 C13 116.0(3) . . ? C11 C12 C8 117.1(3) . . ? C11 C12 C13 126.9(3) . . ? N1 C13 C2 107.5(3) . . ? N1 C13 C12 131.0(3) . . ? C2 C13 C12 121.6(3) . . ? C15 C14 C1 122.7(3) . . ? C19 C14 C1 116.8(3) . . ? C19 C14 C15 120.3(3) . . ? O1 C15 C14 122.7(3) . . ? O1 C15 C16 119.6(3) . . ? C14 C15 C16 117.7(3) . . ? C15 C16 C20 120.5(4) . . ? C17 C16 C15 118.1(4) . . ? C17 C16 C20 121.4(3) . . ? C16 C17 H17 117.6 . . ? C16 C17 C18 124.8(3) . . ? C18 C17 H17 117.6 . . ? C17 C18 C24 120.7(3) . . ? C19 C18 C17 116.4(4) . . ? C19 C18 C24 122.9(4) . . ? C14 C19 H19 118.9 . . ? C18 C19 C14 122.2(4) . . ? C18 C19 H19 118.9 . . ? C16 C20 C21 111.6(4) . . ? C16 C20 C22 110.1(4) . . ? C16 C20 C23 110.5(4) . . ? C22 C20 C21 107.5(4) . . ? C22 C20 C23 110.2(4) . . ? C23 C20 C21 106.7(4) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C18 C24 C25 109.5(4) . . ? C18 C24 C26 109.3(4) . . ? C26 C24 C25 109.4(4) . . ? C27 C24 C18 112.4(3) . . ? C27 C24 C25 108.3(4) . . ? C27 C24 C26 107.9(4) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N5 C31 C44 123.3(3) . . ? N6 C31 N5 113.6(3) . . ? N6 C31 C44 123.1(3) . . ? N6 C32 C33 128.8(3) . . ? N6 C32 C43 109.8(3) . . ? C43 C32 C33 121.4(3) . . ? C34 C33 C32 125.9(3) . . ? C34 C33 C37 117.7(3) . . ? C37 C33 C32 116.5(3) . . ? C33 C34 H34 120.4 . . ? C35 C34 C33 119.3(4) . . ? C35 C34 H34 120.4 . . ? C34 C35 H35 120.4 . . ? C34 C35 C36 119.1(3) . . ? C36 C35 H35 120.4 . . ? N7 C36 C35 122.6(4) . . ? N7 C36 H36 118.7 . . ? C35 C36 H36 118.7 . . ? N7 C37 C33 122.6(3) . . ? N7 C37 C38 115.9(3) . . ? C33 C37 C38 121.4(3) . . ? N8 C38 C37 115.8(3) . . ? N8 C38 C42 122.6(3) . . ? C42 C38 C37 121.5(3) . . ? N8 C39 H39 118.6 . . ? N8 C39 C40 122.9(4) . . ? C40 C39 H39 118.6 . . ? C39 C40 H40 120.3 . . ? C41 C40 C39 119.3(4) . . ? C41 C40 H40 120.3 . . ? C40 C41 H41 120.1 . . ? C40 C41 C42 119.9(4) . . ? C42 C41 H41 120.1 . . ? C38 C42 C43 116.2(3) . . ? C41 C42 C38 116.9(3) . . ? C41 C42 C43 126.9(3) . . ? N5 C43 C32 107.0(3) . . ? N5 C43 C42 130.1(3) . . ? C32 C43 C42 122.8(3) . . ? C45 C44 C31 123.0(3) . . ? C49 C44 C31 117.1(3) . . ? C49 C44 C45 119.9(3) . . ? O2 C45 C44 122.8(3) . . ? O2 C45 C46 118.9(3) . . ? C44 C45 C46 118.3(3) . . ? C45 C46 C50 120.6(3) . . ? C47 C46 C45 118.9(3) . . ? C47 C46 C50 120.5(3) . . ? C46 C47 H47 118.3 . . ? C46 C47 C48 123.3(3) . . ? C48 C47 H47 118.3 . . ? C47 C48 C54 121.4(3) . . ? C49 C48 C47 117.6(3) . . ? C49 C48 C54 120.9(3) . . ? C44 C49 H49 119.1 . . ? C48 C49 C44 121.8(3) . . ? C48 C49 H49 119.1 . . ? C46 C50 C51 110.9(3) . . ? C52 C50 C46 110.0(3) . . ? C52 C50 C51 109.1(4) . . ? C53 C50 C46 112.3(3) . . ? C53 C50 C51 107.0(4) . . ? C53 C50 C52 107.5(4) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C48 C54 C56 108.3(4) . . ? C55 C54 C48 110.0(4) . . ? C55 C54 C56 108.9(4) . . ? C55 C54 C57 109.2(5) . . ? C57 C54 C48 112.8(4) . . ? C57 C54 C56 107.5(5) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? S1 C58 H58A 110.2 . . ? S1 C58 H58B 109.3 . . ? S1 C58 H58C 108.9 . . ? S1 C58 H58D 163.7 . . ? S1 C58 H58F 58.2 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58A C58 H58D 82.3 . . ? H58A C58 H58F 59.7 . . ? H58B C58 H58C 109.5 . . ? H58B C58 H58D 74.5 . . ? H58B C58 H58F 151.0 . . ? H58C C58 H58D 55.8 . . ? H58C C58 H58F 99.5 . . ? H58D C58 H58F 125.5 . . ? S1A C58A H58A 137.5 . . ? S1A C58A H58C 96.0 . . ? S1A C58A H58D 109.8 . . ? S1A C58A H58E 108.9 . . ? S1A C58A H58F 109.8 . . ? H58A C58A H58C 97.4 . . ? H58A C58A H58D 52.0 . . ? H58A C58A H58E 113.5 . . ? H58A C58A H58F 59.2 . . ? H58C C58A H58D 53.2 . . ? H58C C58A H58E 66.2 . . ? H58C C58A H58F 153.4 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? S1 C59 H59A 109.1 . . ? S1 C59 H59B 108.7 . . ? S1 C59 H59C 110.6 . . ? S1 C59 H59D 132.0 . . ? S1 C59 H59E 92.6 . . ? S1 C59 H59F 153.3 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59A C59 H59D 47.8 . . ? H59A C59 H59E 116.8 . . ? H59A C59 H59F 93.5 . . ? H59B C59 H59C 109.5 . . ? H59B C59 H59D 62.5 . . ? H59B C59 H59E 16.1 . . ? H59B C59 H59F 75.2 . . ? H59C C59 H59D 116.7 . . ? H59C C59 H59E 116.8 . . ? H59C C59 H59F 46.2 . . ? H59D C59 H59E 73.3 . . ? H59D C59 H59F 73.9 . . ? H59E C59 H59F 89.4 . . ? S1A C59A H59A 46.0 . . ? S1A C59A H59B 120.1 . . ? S1A C59A H59C 71.1 . . ? S1A C59A H59D 111.9 . . ? S1A C59A H59E 107.6 . . ? S1A C59A H59F 108.8 . . ? H59A C59A H59B 154.2 . . ? H59A C59A H59C 91.2 . . ? H59A C59A H59D 70.2 . . ? H59A C59A H59E 141.7 . . ? H59A C59A H59F 106.2 . . ? H59B C59A H59C 104.7 . . ? H59B C59A H59D 106.5 . . ? H59B C59A H59E 13.4 . . ? H59B C59A H59F 99.1 . . ? H59C C59A H59D 140.3 . . ? H59C C59A H59E 106.6 . . ? H59C C59A H59F 41.1 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? S2 C60 H60A 109.5 . . ? S2 C60 H60B 109.5 . . ? S2 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? S2 C61 H61A 109.5 . . ? S2 C61 H61B 109.5 . . ? S2 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O5 C62 H62A 108.2 . . ? O5 C62 H62B 108.2 . . ? O5 C62 C63 116.2(6) . . ? H62A C62 H62B 107.4 . . ? C63 C62 H62A 108.2 . . ? C63 C62 H62B 108.2 . . ? C62 C63 H63A 109.1 . . ? C62 C63 H63B 109.4 . . ? C62 C63 H63C 109.9 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O5 C64 H64A 110.2 . . ? O5 C64 H64B 110.2 . . ? O5 C64 C65 107.4(6) . . ? H64A C64 H64B 108.5 . . ? C65 C64 H64A 110.2 . . ? C65 C64 H64B 110.2 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? O6 C66 H66A 109.8 . . ? O6 C66 H66B 109.8 . . ? O6 C66 C67 109.2(10) . . ? O6 C66 H67F 124.6 . . ? H66A C66 H66B 108.3 . . ? H66A C66 H67F 51.9 . . ? H66B C66 H67F 125.4 . . ? C67 C66 H66A 109.8 . . ? C67 C66 H66B 109.8 . . ? C67 C66 H67F 58.0 . . ? O6 C66A H66C 109.5 . . ? O6 C66A H66D 109.5 . . ? O6 C66A H67A 110.3 . . ? O6 C66A C67A 110.8(10) . . ? H66C C66A H66D 108.1 . . ? H66C C66A H67A 140.0 . . ? H66D C66A H67A 53.7 . . ? C67A C66A H66C 109.5 . . ? C67A C66A H66D 109.5 . . ? C67A C66A H67A 58.9 . . ? C66 C67 H67A 108.5 . . ? C66 C67 H67B 111.1 . . ? C66 C67 H67C 108.8 . . ? C66 C67 H67D 107.8 . . ? C66 C67 H67E 126.3 . . ? C66 C67 H67F 61.8 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67A C67 H67D 131.8 . . ? H67A C67 H67E 79.5 . . ? H67A C67 H67F 148.4 . . ? H67B C67 H67C 109.5 . . ? H67B C67 H67D 85.5 . . ? H67B C67 H67E 30.2 . . ? H67B C67 H67F 55.7 . . ? H67C C67 H67D 27.1 . . ? H67C C67 H67E 118.3 . . ? H67C C67 H67F 102.0 . . ? H67D C67 H67E 103.0 . . ? H67D C67 H67F 78.0 . . ? H67E C67 H67F 83.7 . . ? C66A C67A H67A 55.8 . . ? C66A C67A H67B 133.0 . . ? C66A C67A H67C 85.7 . . ? C66A C67A H67D 110.7 . . ? C66A C67A H67E 107.9 . . ? C66A C67A H67F 109.9 . . ? H67A C67A H67B 88.4 . . ? H67A C67A H67C 78.9 . . ? H67A C67A H67D 103.8 . . ? H67A C67A H67E 58.0 . . ? H67A C67A H67F 146.7 . . ? H67B C67A H67C 119.1 . . ? H67B C67A H67D 106.5 . . ? H67B C67A H67E 30.5 . . ? H67B C67A H67F 82.8 . . ? H67C C67A H67D 28.3 . . ? H67C C67A H67E 106.8 . . ? H67C C67A H67F 133.0 . . ? H67D C67A H67E 109.5 . . ? H67D C67A H67F 109.5 . . ? H67E C67A H67F 109.5 . . ? O6 C68 H68A 110.3 . . ? O6 C68 H68B 110.3 . . ? O6 C68 C69 107.3(10) . . ? O6 C68 H69E 157.6 . . ? H68A C68 H68B 108.5 . . ? H68A C68 H69E 70.4 . . ? H68B C68 H69E 89.9 . . ? C69 C68 H68A 110.2 . . ? C69 C68 H68B 110.3 . . ? C69 C68 H69E 54.4 . . ? O6 C68A H68C 109.1 . . ? O6 C68A H68D 109.1 . . ? H68C C68A H68D 107.9 . . ? C69A C68A O6 112.4(10) . . ? C69A C68A H68C 109.1 . . ? C69A C68A H68D 109.1 . . ? C68 C69 H69A 108.8 . . ? C68 C69 H69B 109.2 . . ? C68 C69 H69C 110.4 . . ? C68 C69 H69D 81.5 . . ? C68 C69 H69E 48.9 . . ? C68 C69 H69F 117.1 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69A C69 H69D 76.8 . . ? H69A C69 H69E 62.3 . . ? H69A C69 H69F 68.5 . . ? H69B C69 H69C 109.5 . . ? H69B C69 H69D 164.0 . . ? H69B C69 H69E 110.6 . . ? H69B C69 H69F 41.5 . . ? H69C C69 H69D 54.7 . . ? H69C C69 H69E 139.4 . . ? H69C C69 H69F 130.3 . . ? H69D C69 H69E 85.4 . . ? H69D C69 H69F 144.3 . . ? H69E C69 H69F 85.9 . . ? C68A C69A H69A 168.3 . . ? C68A C69A H69B 78.1 . . ? C68A C69A H69C 89.6 . . ? C68A C69A H69D 108.8 . . ? C68A C69A H69E 110.0 . . ? C68A C69A H69F 109.6 . . ? H69A C69A H69B 91.8 . . ? H69A C69A H69C 82.2 . . ? H69A C69A H69D 69.3 . . ? H69A C69A H69E 81.1 . . ? H69A C69A H69F 61.8 . . ? H69B C69A H69C 76.5 . . ? H69B C69A H69D 111.8 . . ? H69B C69A H69E 132.3 . . ? H69B C69A H69F 33.2 . . ? H69C C69A H69D 37.6 . . ? H69C C69A H69E 147.0 . . ? H69C C69A H69F 87.0 . . ? H69D C69A H69E 109.5 . . ? H69D C69A H69F 109.5 . . ? H69E C69A H69F 109.5 . . ? S3 C70 H70A 113.0 . . ? S3 C70 H70B 107.1 . . ? S3 C70 H70C 108.3 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? S3 C71 H71A 112.0 . . ? S3 C71 H71B 118.4 . . ? S3 C71 H71C 112.5 . . ? H71A C71 H71B 105.8 . . ? H71A C71 H71C 98.1 . . ? H71B C71 H71C 107.9 . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.327 0.750 10.4 0.0 ? 2 0.082 0.502 0.577 111.1 20.3 ? 3 -0.082 0.502 0.923 111.1 19.9 ? 4 0.082 0.498 0.077 111.1 20.3 ? 5 -0.082 0.498 0.423 111.1 19.9 ? 6 0.000 0.673 0.250 10.4 0.0 ? 7 0.159 0.187 0.416 11.6 0.0 ? 8 0.159 0.813 0.916 11.6 0.0 ? 9 0.234 0.129 0.950 13.0 0.0 ? 10 0.229 0.250 0.762 8.3 0.0 ? 11 0.229 0.750 0.262 8.3 0.0 ? 12 0.234 0.871 0.450 13.0 0.0 ? 13 0.266 0.371 0.050 13.0 0.0 ? 14 0.266 0.629 0.550 13.0 0.0 ? 15 0.271 0.250 0.238 8.3 0.0 ? 16 0.271 0.750 0.738 8.3 0.0 ? 17 0.341 0.313 0.584 11.6 0.0 ? 18 0.341 0.687 0.084 11.6 0.0 ? 19 0.418 0.002 0.923 111.1 19.9 ? 20 0.418 0.998 0.423 111.1 19.9 ? 21 0.500 0.173 0.250 10.4 0.0 ? 22 0.500 0.827 0.750 10.4 0.0 ? 23 0.582 -0.002 0.077 111.1 20.3 ? 24 0.582 0.002 0.577 111.1 20.3 ? 25 0.659 0.313 0.916 11.6 0.0 ? 26 0.659 0.687 0.416 11.6 0.0 ? 27 0.729 0.250 0.262 8.3 0.0 ? 28 0.734 0.371 0.450 13.0 0.0 ? 29 0.734 0.629 0.950 13.0 0.0 ? 30 0.729 0.750 0.762 8.3 0.0 ? 31 0.766 0.129 0.550 13.0 0.0 ? 32 0.766 0.871 0.050 13.0 0.0 ? 33 0.771 0.250 0.738 8.3 0.0 ? 34 0.771 0.750 0.238 8.3 0.0 ? 35 0.841 0.187 0.084 11.6 0.0 ? 36 0.841 0.813 0.584 11.6 0.0 ? #==END