data_comp2 _audit_creation_date 2010-01-14T09:50:29-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C524 H534 Cu4 F24 N52 O30 P4 Zn2' _chemical_formula_sum 'C524 H534 Cu4 F24 N52 O30 P4 Zn2' _chemical_formula_weight 9004.82 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.9812(19) _cell_length_b 27.908(4) _cell_length_c 34.355(4) _cell_angle_alpha 70.843(5) _cell_angle_beta 79.695(6) _cell_angle_gamma 73.704(6) _cell_volume 13829(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173.0(1) _cell_measurement_reflns_used 77366 _cell_measurement_theta_min 0.883 _cell_measurement_theta_max 50.436 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description Prism _exptl_crystal_colour Brown _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4734 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.922 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 173.0(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.487331E-1 _diffrn_orient_matrix_ub_12 -0.172169E-1 _diffrn_orient_matrix_ub_13 0.28715E-2 _diffrn_orient_matrix_ub_21 -0.33125E-1 _diffrn_orient_matrix_ub_22 0.324845E-1 _diffrn_orient_matrix_ub_23 -0.191427E-1 _diffrn_orient_matrix_ub_31 0.284383E-1 _diffrn_orient_matrix_ub_32 -0.131013E-1 _diffrn_orient_matrix_ub_33 -0.241439E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.1117 _diffrn_reflns_av_unetI/netI 0.2611 _diffrn_reflns_number 36398 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 50 _diffrn_reflns_theta_full 50 _diffrn_measured_fraction_theta_full 0.752 _diffrn_measured_fraction_theta_max 0.752 _reflns_number_total 21362 _reflns_number_gt 5573 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 21362 _refine_ls_number_parameters 2695 _refine_ls_number_restraints 4153 _refine_ls_R_factor_all 0.2505 _refine_ls_R_factor_gt 0.122 _refine_ls_wR_factor_ref 0.357 _refine_ls_wR_factor_gt 0.3031 _refine_ls_goodness_of_fit_ref 0.821 _refine_ls_restrained_S_all 0.802 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.438 _refine_diff_density_min -0.347 _refine_diff_density_rms 0.076 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.80212(15) 0.04882(9) 0.48022(6) 0.1270(9) Uani 1 1 d U . . Cu2 Cu 0.82804(16) 0.33170(10) 0.35361(6) 0.1400(10) Uani 1 1 d U . . Zn1 Zn 1.06055(15) -0.16382(9) 0.07075(6) 0.1370(9) Uani 1 1 d U . . O1 O 0.9560(9) -0.0918(6) 0.0343(4) 0.232(6) Uani 1 1 d U . . P1 P 0.6859(6) 0.7886(3) 0.4886(4) 0.293(5) Uani 1 1 d DU . . F1 F 0.7127(12) 0.8316(6) 0.4492(3) 0.365(9) Uani 1 1 d DU . . F2 F 0.6570(13) 0.7444(6) 0.5267(3) 0.368(9) Uani 1 1 d DU . . F3 F 0.6976(15) 0.7498(6) 0.4626(4) 0.377(11) Uani 1 1 d DU . . F4 F 0.5863(7) 0.8092(7) 0.4810(6) 0.405(11) Uani 1 1 d DU . . F5 F 0.6752(15) 0.8291(7) 0.5131(5) 0.415(12) Uani 1 1 d DU . . F6 F 0.7861(8) 0.7690(8) 0.4954(7) 0.515(17) Uani 1 1 d DU . . P2 P 0.3660(14) 0.8575(7) 0.6493(5) 0.351(8) Uani 1 1 d DU . . F7 F 0.3382(18) 0.8281(8) 0.6956(6) 0.407(12) Uani 1 1 d DU . . F8 F 0.4364(19) 0.8711(13) 0.6681(12) 0.499(16) Uani 1 1 d DU . . F9 F 0.2971(17) 0.9069(9) 0.6577(8) 0.453(14) Uani 1 1 d DU . . F10 F 0.4361(14) 0.8055(8) 0.6474(9) 0.423(12) Uani 1 1 d DU . . F11 F 0.3903(19) 0.8913(12) 0.6041(6) 0.467(14) Uani 1 1 d DU . . F12 F 0.2928(18) 0.8358(13) 0.6403(7) 0.505(18) Uani 1 1 d DU . . C1 C 0.6254(11) -0.0020(9) 0.4983(6) 0.125(6) Uani 1 1 d U . . C2 C 0.5948(11) -0.0404(8) 0.5292(5) 0.153(6) Uani 1 1 d U . . H2 H 0.6054 -0.0741 0.5257 0.183 Uiso 1 1 calc R . . C3 C 0.5491(11) -0.0315(9) 0.5650(5) 0.165(7) Uani 1 1 d U . . H3 H 0.5257 -0.0574 0.5863 0.198 Uiso 1 1 calc R . . C4 C 0.5397(13) 0.0200(12) 0.5679(6) 0.170(7) Uani 1 1 d DU . . C5 C 0.5657(14) 0.0611(10) 0.5330(9) 0.209(8) Uani 1 1 d U . . H5 H 0.5528 0.0961 0.5341 0.251 Uiso 1 1 calc R . . C6 C 0.6077(10) 0.0483(9) 0.5001(5) 0.150(7) Uani 1 1 d U . . H6 H 0.6261 0.0743 0.4771 0.18 Uiso 1 1 calc R . . O7 O 0.4909(10) 0.0309(8) 0.6040(6) 0.263(7) Uani 1 1 d DU . . C8 C 0.492(2) -0.0150(8) 0.6398(7) 0.308(12) Uani 1 1 d DU . . H8A H 0.5383 -0.0439 0.6329 0.369 Uiso 1 1 calc R . . H8B H 0.4356 -0.0245 0.6426 0.369 Uiso 1 1 calc R . . C9 C 0.506(2) -0.0148(9) 0.6830(7) 0.426(15) Uani 1 1 d DU . . H9A H 0.4826 -0.0412 0.7061 0.511 Uiso 1 1 calc R . . H9B H 0.568 -0.0173 0.6861 0.511 Uiso 1 1 calc R . . O10 O 0.4511(13) 0.0378(11) 0.6764(9) 0.501(16) Uani 1 1 d DU . . C11 C 0.497(3) 0.0792(10) 0.6613(14) 0.48(2) Uani 1 1 d DU . . H11A H 0.5467 0.0594 0.6785 0.577 Uiso 1 1 calc R . . H11B H 0.4583 0.1006 0.6784 0.577 Uiso 1 1 calc R . . C12 C 0.544(2) 0.1229(15) 0.6356(10) 0.492(19) Uani 1 1 d DU . . H12A H 0.5712 0.1192 0.6082 0.591 Uiso 1 1 calc R . . H12B H 0.5069 0.1586 0.6332 0.591 Uiso 1 1 calc R . . O13 O 0.6046(19) 0.1044(13) 0.6670(8) 0.546(18) Uani 1 1 d DU . . C14 C 0.6715(14) 0.1330(8) 0.6597(11) 0.490(19) Uani 1 1 d DU . . H14A H 0.6448 0.1678 0.6638 0.588 Uiso 1 1 calc R . . H14B H 0.6983 0.1383 0.6307 0.588 Uiso 1 1 calc R . . C15 C 0.7426(14) 0.1026(10) 0.6896(6) 0.422(16) Uani 1 1 d DU . . H15A H 0.7348 0.119 0.712 0.506 Uiso 1 1 calc R . . H15B H 0.7367 0.0662 0.7024 0.506 Uiso 1 1 calc R . . O16 O 0.8287(12) 0.1026(7) 0.6678(7) 0.383(12) Uani 1 1 d DU . . C17 C 0.8557(16) 0.1512(7) 0.6566(7) 0.301(13) Uani 1 1 d DU . . H17A H 0.8611 0.1592 0.6819 0.361 Uiso 1 1 calc R . . H17B H 0.8113 0.1801 0.6407 0.361 Uiso 1 1 calc R . . C18 C 0.9448(10) 0.1462(7) 0.6300(7) 0.296(12) Uani 1 1 d DU . . H18A H 0.9929 0.1304 0.6483 0.355 Uiso 1 1 calc R . . H18B H 0.9486 0.123 0.6129 0.355 Uiso 1 1 calc R . . O19 O 0.9540(12) 0.1972(7) 0.6034(5) 0.285(8) Uani 1 1 d DU . . C20 C 1.0425(12) 0.1891(12) 0.5832(7) 0.285(11) Uani 1 1 d DU . . H20A H 1.0751 0.1529 0.596 0.342 Uiso 1 1 calc R . . H20B H 1.0725 0.2132 0.5876 0.342 Uiso 1 1 calc R . . C21 C 1.0446(17) 0.1981(8) 0.5363(6) 0.254(10) Uani 1 1 d DU . . H21A H 0.9921 0.2231 0.5238 0.304 Uiso 1 1 calc R . . H21B H 1.0991 0.2065 0.5201 0.304 Uiso 1 1 calc R . . O22 O 1.0428(10) 0.1441(7) 0.5460(4) 0.207(6) Uani 1 1 d DU . . C23 C 1.0209(12) 0.1318(10) 0.5126(7) 0.158(7) Uani 1 1 d DU . . C24 C 1.0291(11) 0.1620(8) 0.4695(7) 0.155(6) Uani 1 1 d U . . H24 H 1.0458 0.1942 0.461 0.185 Uiso 1 1 calc R . . C25 C 1.0113(12) 0.1413(8) 0.4420(6) 0.136(6) Uani 1 1 d U . . H25 H 1.0187 0.1596 0.4134 0.163 Uiso 1 1 calc R . . C26 C 0.9833(11) 0.0956(9) 0.4526(8) 0.138(6) Uani 1 1 d U . . C27 C 0.9741(10) 0.0699(7) 0.4944(6) 0.135(6) Uani 1 1 d U . . H27 H 0.9537 0.0388 0.5032 0.162 Uiso 1 1 calc R . . C28 C 0.9931(11) 0.0873(9) 0.5233(6) 0.149(7) Uani 1 1 d U . . H28 H 0.9867 0.068 0.5517 0.178 Uiso 1 1 calc R . . C29 C 0.9642(14) 0.0747(8) 0.4218(7) 0.130(7) Uani 1 1 d U . . N30 N 0.9017(10) 0.0523(6) 0.4325(4) 0.110(5) Uani 1 1 d U . . C31 C 0.8845(13) 0.0308(6) 0.4060(6) 0.114(5) Uani 1 1 d U . . C32 C 0.9399(13) 0.0280(7) 0.3691(5) 0.123(6) Uani 1 1 d U . . C33 C 1.0057(12) 0.0532(7) 0.3564(5) 0.134(6) Uani 1 1 d U . . H33 H 1.0408 0.0545 0.3308 0.16 Uiso 1 1 calc R . . C34 C 1.0169(10) 0.0772(6) 0.3846(5) 0.117(5) Uani 1 1 d U . . H34 H 1.0618 0.0956 0.3781 0.141 Uiso 1 1 calc R . . C35 C 0.9185(14) -0.0006(7) 0.3401(6) 0.120(5) Uani 1 1 d U . . C36 C 0.8500(14) -0.0264(7) 0.3538(6) 0.123(6) Uani 1 1 d U . . C37 C 0.7920(14) -0.0259(7) 0.3913(6) 0.134(6) Uani 1 1 d U . . C38 C 0.8076(12) 0.0030(7) 0.4170(6) 0.115(5) Uani 1 1 d U . . N39 N 0.7538(10) 0.0138(5) 0.4508(4) 0.111(4) Uani 1 1 d U . . C40 C 0.6852(13) -0.0079(7) 0.4620(5) 0.117(5) Uani 1 1 d U . . C41 C 0.6722(12) -0.0445(7) 0.4429(6) 0.154(6) Uani 1 1 d U . . H41 H 0.6272 -0.0629 0.4538 0.185 Uiso 1 1 calc R . . C42 C 0.7293(12) -0.0518(7) 0.4074(6) 0.129(6) Uani 1 1 d U . . H42 H 0.7225 -0.0758 0.3947 0.155 Uiso 1 1 calc R . . N43 N 0.8345(9) -0.0555(6) 0.3349(4) 0.133(5) Uani 1 1 d U . . N44 N 0.9733(9) -0.0009(5) 0.3066(5) 0.124(4) Uani 1 1 d U . . C45 C 0.8902(13) -0.0598(7) 0.2963(6) 0.131(6) Uani 1 1 d U . . C46 C 0.9558(13) -0.0275(8) 0.2828(6) 0.128(5) Uani 1 1 d U . . C47 C 0.8767(10) -0.0872(6) 0.2758(5) 0.124(6) Uani 1 1 d U . . H47 H 0.8317 -0.1057 0.2837 0.149 Uiso 1 1 calc R . . C48 C 1.0079(12) -0.0296(7) 0.2467(6) 0.141(6) Uani 1 1 d U . . H48 H 1.0493 -0.0086 0.2374 0.169 Uiso 1 1 calc R . . C49 C 0.9377(15) -0.0870(8) 0.2392(6) 0.136(6) Uani 1 1 d U . . C50 C 1.0040(12) -0.0584(8) 0.2246(6) 0.122(6) Uani 1 1 d U . . N51 N 0.9192(8) -0.1214(5) 0.2202(4) 0.118(4) Uani 1 1 d U . . N52 N 1.0480(8) -0.0633(5) 0.1883(4) 0.111(4) Uani 1 1 d U . . C53 C 1.0336(13) -0.0914(7) 0.1691(5) 0.120(6) Uani 1 1 d U . . C54 C 0.9739(13) -0.1234(7) 0.1855(6) 0.122(5) Uani 1 1 d U . . C55 C 0.9775(13) -0.1533(7) 0.1554(6) 0.107(5) Uani 1 1 d U . . N56 N 1.0390(9) -0.1371(6) 0.1246(4) 0.108(4) Uani 1 1 d U . . C57 C 1.0765(13) -0.1006(7) 0.1294(6) 0.119(6) Uani 1 1 d U . . C58 C 1.1409(12) -0.0814(7) 0.1031(6) 0.111(5) Uani 1 1 d U . . C59 C 1.1851(14) -0.0975(7) 0.0666(6) 0.120(5) Uani 1 1 d U . . N60 N 1.1639(8) -0.1285(5) 0.0520(4) 0.124(4) Uani 1 1 d U . . C61 C 1.2177(12) -0.1277(8) 0.0145(5) 0.126(5) Uani 1 1 d U . . C62 C 1.2767(12) -0.0958(7) 0.0100(5) 0.137(6) Uani 1 1 d U . . H62 H 1.3219 -0.0902 -0.0119 0.165 Uiso 1 1 calc R . . C63 C 1.2574(13) -0.0742(7) 0.0429(6) 0.155(6) Uani 1 1 d U . . H63 H 1.2839 -0.0509 0.0485 0.186 Uiso 1 1 calc R . . C64 C 1.2145(12) -0.1552(8) -0.0123(5) 0.114(5) Uani 1 1 d U . . C65 C 1.1621(15) -0.1892(8) -0.0089(6) 0.132(6) Uani 1 1 d U . . N66 N 1.0988(12) -0.1986(6) 0.0199(4) 0.130(5) Uani 1 1 d U . . C67 C 1.0549(14) -0.2300(8) 0.0162(6) 0.119(6) Uani 1 1 d U . . C68 C 0.9904(14) -0.2527(8) 0.0385(6) 0.131(6) Uani 1 1 d U . . C69 C 0.9530(13) -0.2423(7) 0.0757(7) 0.127(5) Uani 1 1 d U . . N70 N 0.9726(9) -0.2087(5) 0.0961(4) 0.126(4) Uani 1 1 d U . . C71 C 0.9163(12) -0.2099(7) 0.1352(6) 0.125(6) Uani 1 1 d U . . C72 C 0.8617(12) -0.2440(7) 0.1385(5) 0.138(6) Uani 1 1 d U . . H72 H 0.8179 -0.2519 0.1607 0.165 Uiso 1 1 calc R . . C73 C 0.8819(13) -0.2650(7) 0.1036(6) 0.159(6) Uani 1 1 d U . . H73 H 0.8548 -0.2889 0.0993 0.19 Uiso 1 1 calc R . . C74 C 0.9212(12) -0.1862(7) 0.1637(6) 0.110(5) Uani 1 1 d U . . C75 C 1.0899(14) -0.2409(7) -0.0252(6) 0.124(6) Uani 1 1 d U . . C76 C 1.1600(14) -0.2164(7) -0.0400(6) 0.127(6) Uani 1 1 d U . . N77 N 1.2070(9) -0.2118(5) -0.0767(5) 0.128(5) Uani 1 1 d U . . N78 N 1.0600(8) -0.2631(5) -0.0452(4) 0.121(4) Uani 1 1 d U . . C79 C 1.1096(14) -0.2585(7) -0.0847(5) 0.130(6) Uani 1 1 d U . . C80 C 1.1851(14) -0.2391(8) -0.0977(6) 0.133(6) Uani 1 1 d U . . C81 C 0.9383(12) 0.2834(7) 0.1082(6) 0.158(7) Uani 1 1 d U . . C82 C 1.2237(11) -0.2429(6) -0.1380(6) 0.142(6) Uani 1 1 d U . . H82 H 1.2754 -0.2308 -0.1489 0.17 Uiso 1 1 calc R . . C83 C 0.8923(16) 0.2794(7) 0.1503(6) 0.134(6) Uani 1 1 d U . . C84 C 0.8103(16) 0.2635(8) 0.1622(7) 0.142(6) Uani 1 1 d U . . N85 N 0.7615(8) 0.2676(5) 0.1991(5) 0.124(4) Uani 1 1 d U . . N86 N 0.9336(10) 0.2917(5) 0.1752(5) 0.142(5) Uani 1 1 d U . . C87 C 0.7997(14) 0.2843(6) 0.2214(5) 0.115(5) Uani 1 1 d U . . C88 C 0.8860(16) 0.2898(7) 0.2100(6) 0.142(6) Uani 1 1 d U . . C89 C 0.9281(10) 0.3006(4) 0.2410(3) 0.126(6) Uani 1 1 d GU . . C90 C 0.8797(7) 0.3062(4) 0.2778(4) 0.108(5) Uani 1 1 d GU . . N91 N 0.9181(9) 0.3154(3) 0.3071(3) 0.130(5) Uani 1 1 d GU . . C92 C 1.0049(9) 0.3189(4) 0.2997(4) 0.144(6) Uani 1 1 d GU . . C93 C 1.0533(7) 0.3133(4) 0.2629(5) 0.152(6) Uani 1 1 d GU . . H93 H 1.1126 0.3157 0.2578 0.183 Uiso 1 1 calc R . . C94 C 1.0149(9) 0.3042(4) 0.2336(3) 0.157(7) Uani 1 1 d GU . . H94 H 1.048 0.3004 0.2084 0.188 Uiso 1 1 calc R . . C95 C 1.0455(8) 0.3266(5) 0.3325(4) 0.144(6) Uani 1 1 d GU . . C96 C 1.0900(8) 0.3659(5) 0.3227(3) 0.156(7) Uani 1 1 d GU . . H96 H 1.1029 0.3843 0.2946 0.187 Uiso 1 1 calc R . . C97 C 1.1155(8) 0.3784(4) 0.3541(4) 0.180(7) Uani 1 1 d GU . . H97 H 1.1459 0.4053 0.3474 0.216 Uiso 1 1 calc R . . C98 C 1.0966(8) 0.3516(5) 0.3953(4) 0.209(9) Uani 1 1 d GDU . . C99 C 1.0521(8) 0.3123(5) 0.4051(3) 0.173(7) Uani 1 1 d GDU . . H99 H 1.0391 0.2939 0.4332 0.208 Uiso 1 1 calc R . . C100 C 1.0265(7) 0.2998(4) 0.3737(5) 0.167(7) Uani 1 1 d GU . . H100 H 0.9961 0.2729 0.3804 0.201 Uiso 1 1 calc R . . O101 O 1.1194(10) 0.3678(7) 0.4264(5) 0.296(8) Uani 1 1 d DU . . C102 C 1.1791(13) 0.3601(15) 0.4561(7) 0.421(17) Uani 1 1 d DU . . H10A H 1.2357 0.3664 0.4409 0.505 Uiso 1 1 calc R . . H10B H 1.1901 0.3232 0.4734 0.505 Uiso 1 1 calc R . . C103 C 1.1467(19) 0.3954(12) 0.4847(11) 0.388(15) Uani 1 1 d DU . . H10C H 1.1876 0.385 0.5061 0.466 Uiso 1 1 calc R . . H10D H 1.145 0.4321 0.4683 0.466 Uiso 1 1 calc R . . O104 O 1.0600(17) 0.3909(12) 0.5043(9) 0.422(12) Uani 1 1 d DU . . C105 C 1.026(2) 0.3447(13) 0.5146(13) 0.461(18) Uani 1 1 d DU . . H10E H 1.0657 0.3124 0.5297 0.553 Uiso 1 1 calc R . . H10F H 1.0074 0.3398 0.4904 0.553 Uiso 1 1 calc R . . C106 C 0.948(2) 0.3662(13) 0.5428(10) 0.400(15) Uani 1 1 d DU . . H10G H 0.9713 0.3747 0.5639 0.48 Uiso 1 1 calc R . . H10H H 0.9127 0.3992 0.5258 0.48 Uiso 1 1 calc R . . O107 O 0.8901(19) 0.3319(8) 0.5640(8) 0.433(13) Uani 1 1 d DU . . C108 C 0.8242(18) 0.3495(11) 0.5946(8) 0.381(14) Uani 1 1 d DU . . H10I H 0.8217 0.3859 0.593 0.457 Uiso 1 1 calc R . . H10J H 0.8352 0.3266 0.623 0.457 Uiso 1 1 calc R . . C109 C 0.7396(16) 0.3453(10) 0.5816(7) 0.370(15) Uani 1 1 d DU . . H10K H 0.69 0.3736 0.5872 0.444 Uiso 1 1 calc R . . H10L H 0.7465 0.3494 0.5516 0.444 Uiso 1 1 calc R . . O110 O 0.7215(12) 0.2950(7) 0.6046(7) 0.411(13) Uani 1 1 d DU . . C111 C 0.6295(14) 0.2947(11) 0.6146(5) 0.415(16) Uani 1 1 d DU . . H11C H 0.5956 0.3287 0.6186 0.498 Uiso 1 1 calc R . . H11D H 0.6217 0.2669 0.6407 0.498 Uiso 1 1 calc R . . C112 C 0.5952(12) 0.2852(10) 0.5793(9) 0.341(14) Uani 1 1 d DU . . H11E H 0.6415 0.2847 0.5559 0.409 Uiso 1 1 calc R . . H11F H 0.58 0.2508 0.5892 0.409 Uiso 1 1 calc R . . O113 O 0.5186(18) 0.3261(7) 0.5655(6) 0.394(11) Uani 1 1 d DU . . C114 C 0.4500(12) 0.3093(12) 0.5549(9) 0.405(16) Uani 1 1 d DU . . H11G H 0.398 0.338 0.5463 0.486 Uiso 1 1 calc R . . H11H H 0.4326 0.2795 0.5768 0.486 Uiso 1 1 calc R . . C115 C 0.5088(19) 0.2933(8) 0.5183(7) 0.294(11) Uani 1 1 d DU . . H11I H 0.5615 0.2661 0.5284 0.353 Uiso 1 1 calc R . . H11J H 0.4766 0.2787 0.5046 0.353 Uiso 1 1 calc R . . O116 O 0.5349(11) 0.3389(7) 0.4887(4) 0.250(7) Uani 1 1 d DU . . C117 C 0.5587(8) 0.3315(6) 0.4489(3) 0.185(8) Uani 1 1 d GDU . . C118 C 0.5533(8) 0.2882(5) 0.4390(4) 0.181(7) Uani 1 1 d GU . . H118 H 0.528 0.2621 0.4589 0.217 Uiso 1 1 calc R . . C119 C 0.5850(8) 0.2829(5) 0.3998(5) 0.160(7) Uani 1 1 d GU . . H119 H 0.5813 0.2533 0.393 0.192 Uiso 1 1 calc R . . C120 C 0.6221(7) 0.3211(6) 0.3706(3) 0.139(6) Uani 1 1 d GU . . C121 C 0.6275(7) 0.3645(5) 0.3806(4) 0.156(6) Uani 1 1 d GU . . H121 H 0.6529 0.3905 0.3606 0.187 Uiso 1 1 calc R . . C122 C 0.5958(8) 0.3697(5) 0.4197(5) 0.158(6) Uani 1 1 d GU . . H122 H 0.5995 0.3993 0.4265 0.189 Uiso 1 1 calc R . . C123 C 0.6681(15) 0.3151(7) 0.3318(6) 0.130(6) Uani 1 1 d U . . N124 N 0.7516(11) 0.3168(5) 0.3206(4) 0.123(5) Uani 1 1 d U . . C125 C 0.7886(11) 0.3076(6) 0.2856(5) 0.113(5) Uani 1 1 d U . . C126 C 0.7532(14) 0.2921(7) 0.2586(6) 0.131(6) Uani 1 1 d U . . C127 C 0.6647(14) 0.2891(6) 0.2705(5) 0.148(6) Uani 1 1 d U . . H127 H 0.6345 0.2811 0.2529 0.177 Uiso 1 1 calc R . . C128 C 0.6178(13) 0.2979(7) 0.3101(6) 0.159(6) Uani 1 1 d U . . H128 H 0.5606 0.2928 0.3201 0.19 Uiso 1 1 calc R . . C129 C 1.1699(12) -0.0417(6) 0.1128(3) 0.117(6) Uani 1 1 d GU . . C130 C 1.1129(7) 0.0073(8) 0.1072(3) 0.127(6) Uani 1 1 d GU . . H130 H 1.0576 0.014 0.0974 0.152 Uiso 1 1 calc R . . C131 C 1.1368(10) 0.0466(5) 0.1160(3) 0.146(7) Uani 1 1 d GU . . C132 C 1.2178(12) 0.0368(6) 0.1303(4) 0.150(7) Uani 1 1 d GU . . H132 H 1.2341 0.0637 0.1363 0.18 Uiso 1 1 calc R . . C133 C 1.2748(7) -0.0123(8) 0.1359(3) 0.155(7) Uani 1 1 d GU . . C134 C 1.2508(10) -0.0515(5) 0.1271(3) 0.144(6) Uani 1 1 d GU . . H134 H 1.2898 -0.0851 0.131 0.173 Uiso 1 1 calc R . . C135 C 1.0768(11) 0.0991(8) 0.1144(6) 0.180(8) Uani 1 1 d DU . . C136 C 1.0044(14) 0.1072(8) 0.0870(6) 0.268(12) Uani 1 1 d DU . . H13A H 0.9636 0.1413 0.0851 0.402 Uiso 1 1 calc R . . H13B H 0.9727 0.0795 0.0991 0.402 Uiso 1 1 calc R . . H13C H 1.031 0.106 0.0592 0.402 Uiso 1 1 calc R . . C137 C 1.0357(14) 0.0983(9) 0.1588(5) 0.336(15) Uani 1 1 d DU . . H13D H 0.9953 0.1322 0.1583 0.504 Uiso 1 1 calc R . . H13E H 1.0821 0.0915 0.1765 0.504 Uiso 1 1 calc R . . H13F H 1.0036 0.0707 0.1699 0.504 Uiso 1 1 calc R . . C138 C 1.1215(14) 0.1450(8) 0.0958(7) 0.308(14) Uani 1 1 d DU . . H13G H 1.0782 0.1779 0.0953 0.461 Uiso 1 1 calc R . . H13H H 1.147 0.1456 0.0676 0.461 Uiso 1 1 calc R . . H13I H 1.1679 0.1406 0.1128 0.461 Uiso 1 1 calc R . . C139 C 1.3684(9) -0.0266(7) 0.1531(5) 0.222(9) Uani 1 1 d DU . . C140 C 1.3533(13) -0.0632(9) 0.1969(5) 0.311(14) Uani 1 1 d DU . . H14C H 1.338 -0.094 0.1951 0.467 Uiso 1 1 calc R . . H14D H 1.3053 -0.0447 0.2127 0.467 Uiso 1 1 calc R . . H14E H 1.4068 -0.0743 0.2109 0.467 Uiso 1 1 calc R . . C141 C 1.3927(15) 0.0219(7) 0.1554(8) 0.326(14) Uani 1 1 d DU . . H14F H 1.3447 0.0409 0.1709 0.49 Uiso 1 1 calc R . . H14G H 1.4028 0.0448 0.1274 0.49 Uiso 1 1 calc R . . H14H H 1.446 0.0111 0.1695 0.49 Uiso 1 1 calc R . . C142 C 1.4412(11) -0.0556(7) 0.1273(5) 0.218(9) Uani 1 1 d DU . . H14I H 1.4251 -0.0865 0.1262 0.327 Uiso 1 1 calc R . . H14J H 1.4963 -0.0665 0.1401 0.327 Uiso 1 1 calc R . . H14K H 1.4486 -0.0324 0.0991 0.327 Uiso 1 1 calc R . . C143 C 1.2747(9) -0.1404(6) -0.0533(3) 0.129(6) Uani 1 1 d GU . . C144 C 1.2447(7) -0.0942(5) -0.0837(5) 0.156(7) Uani 1 1 d GU . . H144 H 1.1886 -0.0724 -0.0793 0.188 Uiso 1 1 calc R . . C145 C 1.2966(10) -0.0800(4) -0.1206(4) 0.184(8) Uani 1 1 d GU . . C146 C 1.3786(9) -0.1120(6) -0.1271(3) 0.156(7) Uani 1 1 d GU . . H146 H 1.4141 -0.1022 -0.1523 0.187 Uiso 1 1 calc R . . C147 C 1.4087(6) -0.1581(6) -0.0967(5) 0.165(7) Uani 1 1 d GU . . C148 C 1.3567(10) -0.1723(4) -0.0598(4) 0.164(7) Uani 1 1 d GU . . H148 H 1.3773 -0.2039 -0.039 0.196 Uiso 1 1 calc R . . C149 C 1.2763(12) -0.0307(6) -0.1556(5) 0.241(10) Uani 1 1 d DU . . C150 C 1.258(2) 0.0112(10) -0.1331(7) 0.41(2) Uani 1 1 d DU . . H15C H 1.2432 0.046 -0.1531 0.622 Uiso 1 1 calc R . . H15D H 1.3094 0.0076 -0.1199 0.622 Uiso 1 1 calc R . . H15E H 1.208 0.0068 -0.1119 0.622 Uiso 1 1 calc R . . C151 C 1.1905(14) -0.0342(11) -0.1677(8) 0.44(2) Uani 1 1 d DU . . H15F H 1.1704 -0.0038 -0.1911 0.664 Uiso 1 1 calc R . . H15G H 1.1457 -0.0349 -0.1441 0.664 Uiso 1 1 calc R . . H15H H 1.2006 -0.0662 -0.1757 0.664 Uiso 1 1 calc R . . C152 C 1.3407(12) -0.0178(9) -0.1944(6) 0.282(12) Uani 1 1 d DU . . H15I H 1.3142 0.0156 -0.2137 0.423 Uiso 1 1 calc R . . H15J H 1.354 -0.0455 -0.2078 0.423 Uiso 1 1 calc R . . H15K H 1.3948 -0.0153 -0.1864 0.423 Uiso 1 1 calc R . . C153 C 1.4974(10) -0.2003(7) -0.1038(5) 0.208(9) Uani 1 1 d DU . . C154 C 1.5173(12) -0.2533(7) -0.0701(5) 0.237(10) Uani 1 1 d DU . . H15L H 1.4701 -0.271 -0.0665 0.355 Uiso 1 1 calc R . . H15M H 1.5214 -0.2477 -0.0439 0.355 Uiso 1 1 calc R . . H15N H 1.5729 -0.2751 -0.0784 0.355 Uiso 1 1 calc R . . C155 C 1.4880(17) -0.2086(10) -0.1448(6) 0.43(2) Uani 1 1 d DU . . H15O H 1.4758 -0.1747 -0.1661 0.642 Uiso 1 1 calc R . . H15P H 1.4396 -0.2254 -0.1409 0.642 Uiso 1 1 calc R . . H15Q H 1.5425 -0.2309 -0.1535 0.642 Uiso 1 1 calc R . . C156 C 1.5714(15) -0.1723(7) -0.1099(7) 0.301(14) Uani 1 1 d DU . . H15R H 1.558 -0.1386 -0.1313 0.451 Uiso 1 1 calc R . . H15S H 1.6268 -0.1939 -0.1186 0.451 Uiso 1 1 calc R . . H15T H 1.5765 -0.1667 -0.0838 0.451 Uiso 1 1 calc R . . C157 C 0.9651(11) -0.2942(6) 0.0324(4) 0.120(6) Uani 1 1 d GU . . C158 C 1.0145(7) -0.3455(8) 0.0436(3) 0.120(6) Uani 1 1 d GU . . H158 H 1.0649 -0.3542 0.0579 0.145 Uiso 1 1 calc R . . C159 C 0.9902(10) -0.3840(5) 0.0339(4) 0.141(6) Uani 1 1 d GU . . C160 C 0.9165(11) -0.3712(7) 0.0130(4) 0.176(8) Uani 1 1 d GU . . H160 H 0.8999 -0.3975 0.0063 0.212 Uiso 1 1 calc R . . C161 C 0.8670(7) -0.3199(8) 0.0018(3) 0.157(7) Uani 1 1 d GU . . C162 C 0.8913(10) -0.2814(5) 0.0115(4) 0.160(7) Uani 1 1 d GU . . H162 H 0.8575 -0.2464 0.0038 0.192 Uiso 1 1 calc R . . C163 C 1.0448(12) -0.4396(6) 0.0454(6) 0.209(9) Uani 1 1 d DU . . C164 C 1.1143(16) -0.4483(9) 0.0744(7) 0.352(16) Uani 1 1 d DU . . H16A H 1.1474 -0.4849 0.0812 0.528 Uiso 1 1 calc R . . H16B H 1.0853 -0.4401 0.0999 0.528 Uiso 1 1 calc R . . H16C H 1.1543 -0.4255 0.0606 0.528 Uiso 1 1 calc R . . C165 C 1.0901(15) -0.4514(10) 0.0048(5) 0.342(15) Uani 1 1 d DU . . H16D H 1.1264 -0.4872 0.0112 0.513 Uiso 1 1 calc R . . H16E H 1.1271 -0.4269 -0.0096 0.513 Uiso 1 1 calc R . . H16F H 1.0457 -0.4476 -0.013 0.513 Uiso 1 1 calc R . . C166 C 0.9821(14) -0.4759(10) 0.0665(8) 0.383(18) Uani 1 1 d DU . . H16G H 1.016 -0.5122 0.0747 0.574 Uiso 1 1 calc R . . H16H H 0.9407 -0.4719 0.0472 0.574 Uiso 1 1 calc R . . H16I H 0.9499 -0.4665 0.0911 0.574 Uiso 1 1 calc R . . C167 C 0.7839(9) -0.3026(7) -0.0266(4) 0.204(8) Uani 1 1 d DU . . C168 C 0.7405(13) -0.3492(6) -0.0126(5) 0.262(11) Uani 1 1 d DU . . H16J H 0.7174 -0.3549 0.0165 0.393 Uiso 1 1 calc R . . H16K H 0.784 -0.3806 -0.0159 0.393 Uiso 1 1 calc R . . H16L H 0.6925 -0.3416 -0.0296 0.393 Uiso 1 1 calc R . . C169 C 0.8194(12) -0.2925(9) -0.0725(5) 0.289(12) Uani 1 1 d DU . . H16M H 0.8602 -0.3244 -0.0766 0.434 Uiso 1 1 calc R . . H16N H 0.8501 -0.2643 -0.0805 0.434 Uiso 1 1 calc R . . H16O H 0.7706 -0.2824 -0.0895 0.434 Uiso 1 1 calc R . . C170 C 0.7172(13) -0.2535(7) -0.0197(6) 0.295(13) Uani 1 1 d DU . . H17C H 0.6974 -0.2598 0.0098 0.442 Uiso 1 1 calc R . . H17D H 0.6668 -0.2455 -0.0354 0.442 Uiso 1 1 calc R . . H17E H 0.7449 -0.2239 -0.0293 0.442 Uiso 1 1 calc R . . C171 C 0.8682(9) -0.2000(4) 0.2021(3) 0.100(5) Uani 1 1 d GU . . C172 C 0.7773(9) -0.1855(4) 0.2038(3) 0.113(5) Uani 1 1 d GU . . H172 H 0.7493 -0.1652 0.1794 0.135 Uiso 1 1 calc R . . C173 C 0.7273(6) -0.2008(5) 0.2411(5) 0.141(6) Uani 1 1 d GU . . C174 C 0.7681(9) -0.2306(5) 0.2768(3) 0.155(7) Uani 1 1 d GU . . H174 H 0.734 -0.241 0.3023 0.186 Uiso 1 1 calc R . . C175 C 0.8590(10) -0.2451(4) 0.2751(3) 0.148(6) Uani 1 1 d GU . . C176 C 0.9090(6) -0.2298(4) 0.2378(5) 0.123(5) Uani 1 1 d GU . . H176 H 0.9711 -0.2396 0.2366 0.148 Uiso 1 1 calc R . . C177 C 0.6279(12) -0.1853(8) 0.2430(5) 0.203(9) Uani 1 1 d DU . . C178 C 0.5927(16) -0.1980(11) 0.2095(9) 0.372(16) Uani 1 1 d DU . . H17F H 0.5286 -0.1872 0.212 0.559 Uiso 1 1 calc R . . H17G H 0.6115 -0.2356 0.2131 0.559 Uiso 1 1 calc R . . H17H H 0.6157 -0.1791 0.182 0.559 Uiso 1 1 calc R . . C179 C 0.6021(13) -0.1258(8) 0.2364(7) 0.291(13) Uani 1 1 d DU . . H17I H 0.5382 -0.1135 0.2377 0.436 Uiso 1 1 calc R . . H17J H 0.6281 -0.1081 0.2093 0.436 Uiso 1 1 calc R . . H17K H 0.6237 -0.1182 0.2582 0.436 Uiso 1 1 calc R . . C180 C 0.5839(15) -0.2134(8) 0.2847(7) 0.327(14) Uani 1 1 d DU . . H18C H 0.5201 -0.2018 0.2844 0.49 Uiso 1 1 calc R . . H18D H 0.6014 -0.205 0.3071 0.49 Uiso 1 1 calc R . . H18E H 0.6021 -0.2512 0.2891 0.49 Uiso 1 1 calc R . . C181 C 0.8960(17) -0.2741(11) 0.3186(7) 0.192(8) Uani 1 1 d U . . C182 C 0.8518(16) -0.3203(9) 0.3422(7) 0.280(12) Uani 1 1 d U . . H18F H 0.7894 -0.3065 0.3492 0.42 Uiso 1 1 calc R . . H18G H 0.8799 -0.3408 0.3676 0.42 Uiso 1 1 calc R . . H18H H 0.8583 -0.3428 0.3245 0.42 Uiso 1 1 calc R . . C183 C 0.8885(17) -0.2369(9) 0.3447(7) 0.308(14) Uani 1 1 d U . . H18I H 0.8269 -0.2191 0.3491 0.462 Uiso 1 1 calc R . . H18J H 0.9227 -0.211 0.33 0.462 Uiso 1 1 calc R . . H18K H 0.9111 -0.2572 0.3715 0.462 Uiso 1 1 calc R . . C184 C 0.9916(16) -0.3027(8) 0.3111(5) 0.213(9) Uani 1 1 d U . . H18L H 1.026 -0.2772 0.2955 0.32 Uiso 1 1 calc R . . H18M H 0.9947 -0.3267 0.2952 0.32 Uiso 1 1 calc R . . H18N H 1.0153 -0.3225 0.3377 0.32 Uiso 1 1 calc R . . N200 N 0.7714(9) 0.1114(7) 0.5042(5) 0.123(5) Uani 1 1 d U . . C201 C 0.7752(11) 0.1598(9) 0.4866(7) 0.120(6) Uani 1 1 d U . . C202 C 0.7798(10) 0.1730(7) 0.4410(5) 0.112(5) Uani 1 1 d U . . H202 H 0.7739 0.1498 0.4272 0.134 Uiso 1 1 calc R . . C203 C 0.7807(11) 0.1931(9) 0.5053(6) 0.126(6) Uani 1 1 d U . . C204 C 0.7672(13) 0.1751(9) 0.5509(7) 0.181(7) Uani 1 1 d U . . H204 H 0.7596 0.199 0.5663 0.217 Uiso 1 1 calc R . . C205 C 0.7657(13) 0.1243(10) 0.5710(7) 0.176(7) Uani 1 1 d U . . H205 H 0.764 0.1105 0.6003 0.211 Uiso 1 1 calc R . . C206 C 0.7670(12) 0.0938(9) 0.5453(8) 0.144(6) Uani 1 1 d U . . C207 C 0.7688(12) 0.0398(10) 0.5650(6) 0.143(6) Uani 1 1 d U . . N208 N 0.7937(9) 0.0057(6) 0.5402(4) 0.113(4) Uani 1 1 d U . . C209 C 0.7956(10) -0.0425(8) 0.5536(5) 0.120(6) Uani 1 1 d U . . H209 H 0.8158 -0.0641 0.5358 0.144 Uiso 1 1 calc R . . C210 C 0.7674(11) -0.0635(7) 0.5950(7) 0.136(6) Uani 1 1 d U . . C211 C 0.7426(11) -0.0352(8) 0.6236(5) 0.138(6) Uani 1 1 d U . . H211 H 0.727 -0.0515 0.6519 0.166 Uiso 1 1 calc R . . C212 C 0.7415(12) 0.0189(8) 0.6087(5) 0.156(6) Uani 1 1 d U . . H212 H 0.7238 0.0405 0.6266 0.188 Uiso 1 1 calc R . . C213 C 0.7723(8) -0.1187(5) 0.6121(5) 0.155(7) Uani 1 1 d GU . . N214 N 0.7882(8) -0.1495(7) 0.6534(4) 0.174(6) Uani 1 1 d GU . . N215 N 0.7782(8) -0.2003(6) 0.6585(4) 0.198(7) Uani 1 1 d GU . . N216 N 0.7560(8) -0.2008(6) 0.6204(5) 0.176(6) Uani 1 1 d GU . . C217 C 0.7524(8) -0.1504(7) 0.5918(3) 0.173(7) Uani 1 1 d GU . . H217 H 0.7391 -0.1398 0.5639 0.208 Uiso 1 1 calc R . . C218 C 0.7386(15) -0.2486(8) 0.6200(6) 0.187(8) Uani 1 1 d U . . H21C H 0.7604 -0.2773 0.6445 0.224 Uiso 1 1 calc R . . H21D H 0.7697 -0.258 0.5949 0.224 Uiso 1 1 calc R . . C219 C 0.6426(14) -0.2416(9) 0.6202(6) 0.189(8) Uani 1 1 d U . . H21E H 0.6218 -0.2171 0.5937 0.227 Uiso 1 1 calc R . . H21F H 0.6102 -0.2276 0.643 0.227 Uiso 1 1 calc R . . C220 C 0.6279(14) -0.2968(9) 0.6264(7) 0.185(8) Uani 1 1 d U . . H22A H 0.5653 -0.2954 0.6267 0.222 Uiso 1 1 calc R . . H22B H 0.6624 -0.3123 0.6046 0.222 Uiso 1 1 calc R . . O221 O 0.6598(9) -0.3254(6) 0.6668(5) 0.194(5) Uani 1 1 d U . . C222 C 0.6279(9) -0.3702(5) 0.6858(5) 0.168(8) Uani 1 1 d GU . . C223 C 0.6452(8) -0.3932(7) 0.7269(6) 0.190(8) Uani 1 1 d GU . . H223 H 0.6778 -0.3789 0.739 0.228 Uiso 1 1 calc R . . C224 C 0.6150(9) -0.4371(7) 0.7504(3) 0.189(8) Uani 1 1 d GU . . H224 H 0.6269 -0.4528 0.7786 0.227 Uiso 1 1 calc R . . C225 C 0.5674(9) -0.4580(5) 0.7328(5) 0.154(7) Uani 1 1 d GU . . C226 C 0.5501(7) -0.4350(6) 0.6917(5) 0.155(6) Uani 1 1 d GU . . H226 H 0.5175 -0.4493 0.6796 0.186 Uiso 1 1 calc R . . C227 C 0.5803(9) -0.3911(6) 0.6681(3) 0.175(8) Uani 1 1 d GU . . H227 H 0.5684 -0.3754 0.64 0.21 Uiso 1 1 calc R . . C228 C 0.5308(13) -0.5072(7) 0.7637(6) 0.144(6) Uani 1 1 d U . . C229 C 0.4515(14) -0.4889(10) 0.7954(6) 0.145(6) Uani 1 1 d U . . C230 C 0.4364(13) -0.4390(8) 0.8003(5) 0.153(6) Uani 1 1 d U . . H230 H 0.4662 -0.4134 0.783 0.184 Uiso 1 1 calc R . . C231 C 0.3724(16) -0.4301(9) 0.8336(8) 0.192(8) Uani 1 1 d U . . H231 H 0.3553 -0.3957 0.8361 0.23 Uiso 1 1 calc R . . C232 C 0.3348(16) -0.4653(11) 0.8612(7) 0.176(8) Uani 1 1 d U . . C233 C 0.3476(14) -0.5136(9) 0.8532(6) 0.188(8) Uani 1 1 d U . . H233 H 0.3158 -0.5384 0.8702 0.226 Uiso 1 1 calc R . . C234 C 0.4066(13) -0.5250(8) 0.8205(7) 0.171(7) Uani 1 1 d U . . H234 H 0.4159 -0.5577 0.8156 0.205 Uiso 1 1 calc R . . C235 C 0.275(2) -0.4557(11) 0.8954(8) 0.199(9) Uani 1 1 d U . . C236 C 0.2732(19) -0.4062(11) 0.9053(8) 0.315(14) Uani 1 1 d U . . H23A H 0.3323 -0.4066 0.9097 0.473 Uiso 1 1 calc R . . H23B H 0.2337 -0.4041 0.9303 0.473 Uiso 1 1 calc R . . H23C H 0.2523 -0.3757 0.8821 0.473 Uiso 1 1 calc R . . C237 C 0.1820(17) -0.4451(13) 0.8909(8) 0.299(14) Uani 1 1 d U . . H23D H 0.1475 -0.4378 0.9158 0.448 Uiso 1 1 calc R . . H23E H 0.1694 -0.4756 0.8871 0.448 Uiso 1 1 calc R . . H23F H 0.1666 -0.4148 0.8668 0.448 Uiso 1 1 calc R . . C238 C 0.2943(19) -0.4993(10) 0.9334(7) 0.362(18) Uani 1 1 d U . . H23G H 0.3553 -0.5052 0.9385 0.543 Uiso 1 1 calc R . . H23H H 0.2852 -0.531 0.9301 0.543 Uiso 1 1 calc R . . H23I H 0.2553 -0.4907 0.9569 0.543 Uiso 1 1 calc R . . C239 C 0.6107(9) -0.5449(5) 0.7861(5) 0.163(7) Uani 1 1 d GU . . C240 C 0.6075(9) -0.5679(6) 0.8287(5) 0.185(8) Uani 1 1 d GU . . H240 H 0.5575 -0.5566 0.846 0.222 Uiso 1 1 calc R . . C241 C 0.6774(12) -0.6073(6) 0.8460(3) 0.159(7) Uani 1 1 d GU . . H241 H 0.6752 -0.623 0.8751 0.191 Uiso 1 1 calc R . . C242 C 0.7505(9) -0.6238(5) 0.8207(5) 0.161(6) Uani 1 1 d GU . . C243 C 0.7537(8) -0.6009(6) 0.7781(5) 0.190(8) Uani 1 1 d GU . . H243 H 0.8037 -0.6122 0.7608 0.228 Uiso 1 1 calc R . . C244 C 0.6838(11) -0.5614(6) 0.7608(3) 0.184(8) Uani 1 1 d GU . . H244 H 0.686 -0.5457 0.7317 0.221 Uiso 1 1 calc R . . C245 C 0.8243(15) -0.6733(11) 0.8430(7) 0.184(7) Uani 1 1 d U . . C246 C 0.8593(13) -0.6500(8) 0.8714(6) 0.228(10) Uani 1 1 d U . . H24A H 0.8772 -0.6181 0.8545 0.342 Uiso 1 1 calc R . . H24B H 0.9097 -0.6757 0.8846 0.342 Uiso 1 1 calc R . . H24C H 0.8128 -0.642 0.8928 0.342 Uiso 1 1 calc R . . C247 C 0.7950(14) -0.7232(9) 0.8684(7) 0.256(12) Uani 1 1 d U . . H24D H 0.7768 -0.7378 0.8498 0.384 Uiso 1 1 calc R . . H24E H 0.7456 -0.715 0.8885 0.384 Uiso 1 1 calc R . . H24F H 0.8437 -0.7487 0.883 0.384 Uiso 1 1 calc R . . C248 C 0.9025(16) -0.6850(9) 0.8096(7) 0.294(14) Uani 1 1 d U . . H24G H 0.9188 -0.6524 0.793 0.442 Uiso 1 1 calc R . . H24H H 0.8843 -0.7003 0.7915 0.442 Uiso 1 1 calc R . . H24I H 0.9528 -0.7096 0.8235 0.442 Uiso 1 1 calc R . . C249 C 0.4873(11) -0.5261(7) 0.7355(3) 0.141(6) Uani 1 1 d GU . . C250 C 0.5282(7) -0.5745(6) 0.7295(4) 0.171(7) Uani 1 1 d GU . . H250 H 0.581 -0.5943 0.7415 0.205 Uiso 1 1 calc R . . C251 C 0.4918(11) -0.5940(4) 0.7058(5) 0.181(8) Uani 1 1 d GU . . H251 H 0.5197 -0.6271 0.7017 0.217 Uiso 1 1 calc R . . C252 C 0.4145(11) -0.5651(7) 0.6881(4) 0.159(7) Uani 1 1 d GU . . C253 C 0.3737(7) -0.5167(6) 0.6941(4) 0.144(6) Uani 1 1 d GU . . H253 H 0.3209 -0.4969 0.682 0.173 Uiso 1 1 calc R . . C254 C 0.4101(10) -0.4972(4) 0.7178(4) 0.146(6) Uani 1 1 d GU . . H254 H 0.3822 -0.4641 0.7219 0.175 Uiso 1 1 calc R . . C255 C 0.378(2) -0.5865(14) 0.6617(10) 0.251(11) Uani 1 1 d U . . C256 C 0.3274(18) -0.5413(11) 0.6256(9) 0.296(13) Uani 1 1 d U . . H25A H 0.2991 -0.5565 0.6111 0.445 Uiso 1 1 calc R . . H25B H 0.3692 -0.5232 0.6061 0.445 Uiso 1 1 calc R . . H25C H 0.2828 -0.5164 0.6375 0.445 Uiso 1 1 calc R . . C257 C 0.427(2) -0.6258(12) 0.6459(8) 0.358(17) Uani 1 1 d U . . H25D H 0.3915 -0.633 0.6289 0.537 Uiso 1 1 calc R . . H25E H 0.4455 -0.6574 0.6687 0.537 Uiso 1 1 calc R . . H25F H 0.4783 -0.6152 0.6289 0.537 Uiso 1 1 calc R . . C258 C 0.292(2) -0.5963(15) 0.6873(11) 0.407(19) Uani 1 1 d U . . H25G H 0.2599 -0.6084 0.6721 0.611 Uiso 1 1 calc R . . H25H H 0.256 -0.5638 0.6925 0.611 Uiso 1 1 calc R . . H25I H 0.305 -0.623 0.7138 0.611 Uiso 1 1 calc R . . N300 N 0.8186(9) 0.3039(8) 0.4171(4) 0.135(5) Uani 1 1 d U . . C301 C 0.8011(11) 0.2571(9) 0.4391(7) 0.127(6) Uani 1 1 d U . . C302 C 0.7931(9) 0.2208(9) 0.4210(5) 0.116(5) Uani 1 1 d U . . H302 H 0.7976 0.2309 0.3916 0.139 Uiso 1 1 calc R . . C303 C 0.7929(11) 0.2449(10) 0.4843(6) 0.130(6) Uani 1 1 d U . . C304 C 0.7984(13) 0.2795(8) 0.5013(6) 0.151(7) Uani 1 1 d U . . H304 H 0.798 0.2705 0.5305 0.182 Uiso 1 1 calc R . . C305 C 0.8043(12) 0.3262(8) 0.4782(7) 0.160(7) Uani 1 1 d U . . H305 H 0.798 0.3531 0.4905 0.193 Uiso 1 1 calc R . . C306 C 0.8205(12) 0.3365(9) 0.4344(7) 0.144(6) Uani 1 1 d U . . C307 C 0.8407(13) 0.3879(10) 0.4040(8) 0.159(7) Uani 1 1 d U . . N308 N 0.8421(10) 0.3926(7) 0.3652(5) 0.150(5) Uani 1 1 d U . . C309 C 0.8662(14) 0.4354(10) 0.3401(7) 0.172(8) Uani 1 1 d U . . H309 H 0.8627 0.4426 0.3113 0.207 Uiso 1 1 calc R . . C310 C 0.8951(15) 0.4695(9) 0.3513(7) 0.174(8) Uani 1 1 d U . . C311 C 0.8943(13) 0.4633(8) 0.3934(7) 0.170(7) Uani 1 1 d U . . H311 H 0.9106 0.4881 0.4021 0.204 Uiso 1 1 calc R . . C312 C 0.8685(13) 0.4190(9) 0.4233(7) 0.178(8) Uani 1 1 d U . . H312 H 0.8695 0.4111 0.4523 0.214 Uiso 1 1 calc R . . C313 C 0.9200(14) 0.5135(6) 0.3203(6) 0.215(9) Uani 1 1 d GU . . N314 N 0.9759(12) 0.5432(9) 0.3238(6) 0.279(10) Uani 1 1 d GU . . N315 N 0.9761(12) 0.5855(7) 0.2869(7) 0.287(9) Uani 1 1 d GU . . N316 N 0.9203(14) 0.5819(7) 0.2606(4) 0.278(9) Uani 1 1 d GU . . C317 C 0.8856(11) 0.5375(9) 0.2812(7) 0.277(11) Uani 1 1 d GU . . H317 H 0.8464 0.5258 0.2708 0.333 Uiso 1 1 calc R . . C318 C 0.890(2) 0.6283(10) 0.2200(8) 0.292(12) Uani 1 1 d U . . H31A H 0.8263 0.6369 0.2187 0.351 Uiso 1 1 calc R . . H31B H 0.9087 0.6602 0.218 0.351 Uiso 1 1 calc R . . C319 C 0.9384(19) 0.6041(11) 0.1882(8) 0.245(10) Uani 1 1 d U . . H31C H 0.9485 0.6328 0.1632 0.295 Uiso 1 1 calc R . . H31D H 0.9966 0.5844 0.1979 0.295 Uiso 1 1 calc R . . C320 C 0.905(2) 0.5692(12) 0.1749(9) 0.273(12) Uani 1 1 d U . . H32A H 0.911 0.5792 0.1443 0.328 Uiso 1 1 calc R . . H32B H 0.94 0.5329 0.1854 0.328 Uiso 1 1 calc R . . O321 O 0.8195(15) 0.5721(8) 0.1897(6) 0.337(10) Uani 1 1 d DU . . C322 C 0.7599(11) 0.6173(6) 0.1673(7) 0.296(11) Uani 1 1 d GDU . . C323 C 0.6839(15) 0.6321(7) 0.1917(4) 0.297(12) Uani 1 1 d GU . . H323 H 0.6819 0.6187 0.221 0.356 Uiso 1 1 calc R . . C324 C 0.6106(11) 0.6666(7) 0.1732(6) 0.213(9) Uani 1 1 d GU . . H324 H 0.5586 0.6767 0.1899 0.255 Uiso 1 1 calc R . . C325 C 0.6134(11) 0.6862(5) 0.1304(6) 0.179(7) Uani 1 1 d GU . . C326 C 0.6895(15) 0.6714(6) 0.1060(4) 0.206(9) Uani 1 1 d GU . . H326 H 0.6914 0.6848 0.0767 0.248 Uiso 1 1 calc R . . C327 C 0.7627(10) 0.6369(7) 0.1244(6) 0.232(10) Uani 1 1 d GU . . H327 H 0.8147 0.6268 0.1078 0.279 Uiso 1 1 calc R . . C328 C 0.5251(15) 0.7227(8) 0.1114(6) 0.165(7) Uani 1 1 d U . . C329 C 0.5597(13) 0.7710(6) 0.0827(7) 0.232(11) Uani 1 1 d GU . . C330 C 0.5359(10) 0.7975(10) 0.0429(8) 0.260(11) Uani 1 1 d GU . . H330 H 0.5006 0.7847 0.031 0.312 Uiso 1 1 calc R . . C331 C 0.5637(14) 0.8426(9) 0.0204(4) 0.288(13) Uani 1 1 d GU . . H331 H 0.5475 0.8606 -0.0069 0.345 Uiso 1 1 calc R . . C332 C 0.6154(14) 0.8613(6) 0.0378(7) 0.273(12) Uani 1 1 d GU . . C333 C 0.6392(11) 0.8348(9) 0.0777(8) 0.300(12) Uani 1 1 d GU . . H333 H 0.6744 0.8476 0.0895 0.359 Uiso 1 1 calc R . . C334 C 0.6113(13) 0.7897(8) 0.1001(4) 0.265(12) Uani 1 1 d GU . . H334 H 0.6276 0.7717 0.1274 0.319 Uiso 1 1 calc R . . C335 C 0.678(3) 0.9008(17) 0.0152(14) 0.351(15) Uani 1 1 d U . . C336 C 0.648(2) 0.9221(12) -0.0320(9) 0.374(17) Uani 1 1 d U . . H33A H 0.6789 0.9487 -0.0491 0.56 Uiso 1 1 calc R . . H33B H 0.5846 0.9374 -0.0313 0.56 Uiso 1 1 calc R . . H33C H 0.6621 0.893 -0.0439 0.56 Uiso 1 1 calc R . . C337 C 0.622(3) 0.9543(14) 0.0265(12) 0.45(2) Uani 1 1 d U . . H33D H 0.6497 0.9831 0.0106 0.67 Uiso 1 1 calc R . . H33E H 0.6221 0.949 0.0562 0.67 Uiso 1 1 calc R . . H33F H 0.562 0.9627 0.0196 0.67 Uiso 1 1 calc R . . C338 C 0.783(3) 0.8906(15) 0.0131(12) 0.46(2) Uani 1 1 d U . . H33G H 0.8015 0.922 -0.0049 0.691 Uiso 1 1 calc R . . H33H H 0.8113 0.8612 0.0019 0.691 Uiso 1 1 calc R . . H33I H 0.8002 0.8825 0.041 0.691 Uiso 1 1 calc R . . C339 C 0.4895(11) 0.6956(7) 0.0879(4) 0.196(9) Uani 1 1 d GU . . C340 C 0.5288(8) 0.6453(7) 0.0858(4) 0.187(8) Uani 1 1 d GU . . H340 H 0.5786 0.6254 0.1002 0.224 Uiso 1 1 calc R . . C341 C 0.4952(11) 0.6240(5) 0.0624(5) 0.175(7) Uani 1 1 d GU . . H341 H 0.522 0.5896 0.0609 0.21 Uiso 1 1 calc R . . C342 C 0.4222(11) 0.6531(7) 0.0412(4) 0.199(8) Uani 1 1 d GU . . C343 C 0.3829(8) 0.7035(7) 0.0434(4) 0.205(8) Uani 1 1 d GU . . H343 H 0.3331 0.7233 0.0289 0.247 Uiso 1 1 calc R . . C344 C 0.4165(11) 0.7247(5) 0.0667(5) 0.191(8) Uani 1 1 d GU . . H344 H 0.3897 0.7591 0.0682 0.229 Uiso 1 1 calc R . . C345 C 0.3796(17) 0.6277(13) 0.0174(8) 0.212(9) Uani 1 1 d U . . C346 C 0.2985(15) 0.6637(11) -0.0041(8) 0.310(14) Uani 1 1 d U . . H34A H 0.3118 0.697 -0.021 0.465 Uiso 1 1 calc R . . H34B H 0.2497 0.6699 0.0168 0.465 Uiso 1 1 calc R . . H34C H 0.2823 0.6471 -0.0218 0.465 Uiso 1 1 calc R . . C347 C 0.3541(17) 0.5725(11) 0.0451(8) 0.279(13) Uani 1 1 d U . . H34D H 0.3118 0.5782 0.0686 0.418 Uiso 1 1 calc R . . H34E H 0.407 0.5465 0.0554 0.418 Uiso 1 1 calc R . . H34F H 0.3281 0.5596 0.0279 0.418 Uiso 1 1 calc R . . C348 C 0.4537(16) 0.6168(10) -0.0197(8) 0.296(13) Uani 1 1 d U . . H34G H 0.4736 0.6487 -0.0347 0.444 Uiso 1 1 calc R . . H34H H 0.4289 0.6061 -0.0387 0.444 Uiso 1 1 calc R . . H34I H 0.5035 0.5889 -0.008 0.444 Uiso 1 1 calc R . . C349 C 0.4558(8) 0.7350(7) 0.1445(4) 0.170(7) Uani 1 1 d GU . . C350 C 0.4145(10) 0.6967(5) 0.1705(5) 0.178(7) Uani 1 1 d GU . . H350 H 0.4295 0.6629 0.1669 0.214 Uiso 1 1 calc R . . C351 C 0.3514(9) 0.7079(6) 0.2019(4) 0.161(7) Uani 1 1 d GU . . H351 H 0.3232 0.6817 0.2197 0.193 Uiso 1 1 calc R . . C352 C 0.3295(7) 0.7573(7) 0.2072(4) 0.150(6) Uani 1 1 d GU . . C353 C 0.3707(10) 0.7956(5) 0.1812(5) 0.221(9) Uani 1 1 d GU . . H353 H 0.3557 0.8294 0.1849 0.266 Uiso 1 1 calc R . . C354 C 0.4339(10) 0.7844(6) 0.1498(4) 0.208(8) Uani 1 1 d GU . . H354 H 0.4621 0.8106 0.1321 0.249 Uiso 1 1 calc R . . C355 C 0.2612(15) 0.7659(10) 0.2473(6) 0.170(7) Uani 1 1 d U . . C356 C 0.2298(11) 0.7175(7) 0.2752(5) 0.175(7) Uani 1 1 d U . . H35A H 0.2795 0.6909 0.2882 0.263 Uiso 1 1 calc R . . H35B H 0.2047 0.7034 0.2585 0.263 Uiso 1 1 calc R . . H35C H 0.1852 0.7271 0.2967 0.263 Uiso 1 1 calc R . . C357 C 0.1773(13) 0.8032(8) 0.2303(6) 0.223(10) Uani 1 1 d U . . H35D H 0.1906 0.8357 0.2114 0.334 Uiso 1 1 calc R . . H35E H 0.1352 0.811 0.2532 0.334 Uiso 1 1 calc R . . H35F H 0.1521 0.787 0.2153 0.334 Uiso 1 1 calc R . . C358 C 0.3162(13) 0.7835(8) 0.2726(5) 0.222(9) Uani 1 1 d U . . H35G H 0.3363 0.8144 0.2546 0.332 Uiso 1 1 calc R . . H35H H 0.367 0.755 0.282 0.332 Uiso 1 1 calc R . . H35I H 0.2791 0.792 0.2965 0.332 Uiso 1 1 calc R . . 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 0.149(2) 0.160(2) 0.0851(16) -0.0480(15) 0.0026(13) -0.0506(17) Cu2 0.175(2) 0.156(2) 0.0893(17) -0.0450(16) -0.0087(15) -0.0332(18) Zn1 0.169(2) 0.161(2) 0.0927(15) -0.0503(15) -0.0081(14) -0.0454(19) O1 0.251(14) 0.290(16) 0.170(11) -0.078(11) -0.008(10) -0.083(13) P1 0.315(13) 0.236(12) 0.300(12) -0.029(9) 0.002(10) -0.099(11) F1 0.49(3) 0.276(18) 0.276(18) -0.015(15) 0.014(17) -0.115(19) F2 0.40(2) 0.35(2) 0.36(2) -0.070(19) 0.001(19) -0.164(19) F3 0.50(3) 0.260(19) 0.37(2) -0.102(17) 0.05(2) -0.129(19) F4 0.29(2) 0.44(3) 0.45(3) -0.08(2) -0.08(2) -0.06(2) F5 0.52(3) 0.33(2) 0.39(3) -0.051(19) -0.07(2) -0.13(2) F6 0.30(2) 0.35(3) 0.74(4) 0.08(3) -0.09(3) -0.10(2) P2 0.52(2) 0.291(16) 0.269(13) -0.116(13) -0.077(16) -0.073(15) F7 0.59(3) 0.36(2) 0.29(2) -0.15(2) 0.01(2) -0.10(2) F8 0.62(4) 0.41(3) 0.55(4) -0.16(3) -0.16(3) -0.17(3) F9 0.58(4) 0.30(2) 0.41(3) -0.07(2) -0.12(3) 0.02(2) F10 0.44(3) 0.36(3) 0.48(3) -0.16(3) 0.04(2) -0.12(2) F11 0.55(3) 0.59(4) 0.235(19) -0.01(2) -0.04(2) -0.22(3) F12 0.72(5) 0.57(4) 0.32(3) -0.19(2) -0.17(3) -0.15(3) C1 0.109(12) 0.169(16) 0.109(12) -0.078(13) 0.032(10) -0.033(12) C2 0.143(14) 0.228(18) 0.088(12) -0.037(13) 0.031(11) -0.084(13) C3 0.136(13) 0.249(19) 0.100(12) -0.051(14) 0.043(10) -0.067(15) C4 0.166(14) 0.26(2) 0.127(14) -0.132(15) 0.026(12) -0.047(16) C5 0.181(18) 0.25(2) 0.21(2) -0.103(18) 0.002(16) -0.048(16) C6 0.112(13) 0.214(18) 0.130(13) -0.107(14) 0.055(10) -0.022(13) O7 0.233(13) 0.42(2) 0.190(15) -0.155(15) 0.041(12) -0.126(15) C8 0.37(2) 0.40(3) 0.19(2) -0.19(2) 0.04(2) -0.09(2) C9 0.57(3) 0.40(3) 0.30(2) -0.25(2) 0.14(2) -0.06(3) O10 0.61(3) 0.51(3) 0.34(2) -0.22(2) 0.13(2) -0.08(3) C11 0.60(4) 0.48(4) 0.41(3) -0.28(3) 0.14(3) -0.16(3) C12 0.61(4) 0.49(3) 0.43(3) -0.24(3) 0.12(3) -0.20(3) O13 0.61(4) 0.55(3) 0.48(3) -0.20(3) 0.10(3) -0.18(3) C14 0.53(4) 0.58(3) 0.41(3) -0.23(3) 0.05(3) -0.17(3) C15 0.44(3) 0.54(3) 0.31(3) -0.23(2) 0.02(3) -0.07(3) O16 0.42(2) 0.47(3) 0.269(19) -0.15(2) -0.043(18) -0.08(2) C17 0.37(3) 0.33(3) 0.177(18) -0.13(2) 0.069(17) -0.04(2) C18 0.30(2) 0.34(2) 0.18(2) 0.054(19) -0.100(18) -0.08(2) O19 0.34(2) 0.349(19) 0.172(15) -0.098(14) -0.033(14) -0.065(19) C20 0.32(2) 0.39(2) 0.19(2) -0.109(19) -0.08(2) -0.10(2) C21 0.26(2) 0.31(2) 0.210(19) -0.11(2) 0.033(17) -0.09(2) O22 0.212(12) 0.272(16) 0.181(12) -0.137(12) 0.035(10) -0.075(13) C23 0.162(14) 0.199(18) 0.161(17) -0.118(15) 0.033(14) -0.069(13) C24 0.149(14) 0.190(17) 0.161(17) -0.092(14) 0.023(13) -0.073(12) C25 0.166(15) 0.161(17) 0.100(13) -0.068(13) 0.012(11) -0.049(13) C26 0.124(13) 0.165(17) 0.121(15) -0.026(15) -0.010(12) -0.049(12) C27 0.134(13) 0.193(16) 0.106(14) -0.048(13) -0.020(12) -0.072(11) C28 0.143(14) 0.200(19) 0.121(15) -0.060(14) -0.008(11) -0.057(14) C29 0.130(15) 0.155(15) 0.102(14) -0.031(12) -0.010(13) -0.037(12) N30 0.144(12) 0.140(12) 0.071(9) -0.049(8) -0.005(9) -0.052(9) C31 0.142(14) 0.100(12) 0.085(12) -0.025(10) -0.007(12) -0.011(11) C32 0.147(15) 0.125(13) 0.085(12) -0.014(10) -0.002(11) -0.041(11) C33 0.154(15) 0.179(16) 0.102(12) -0.069(11) 0.026(11) -0.084(12) C34 0.125(12) 0.162(14) 0.092(11) -0.056(11) 0.008(10) -0.067(10) C35 0.131(14) 0.141(14) 0.098(13) -0.037(12) -0.030(11) -0.034(12) C36 0.147(14) 0.129(14) 0.116(13) -0.061(11) 0.037(12) -0.068(12) C37 0.157(15) 0.134(14) 0.129(14) -0.066(12) 0.014(13) -0.050(12) C38 0.121(13) 0.119(13) 0.097(12) -0.015(10) -0.010(11) -0.037(11) N39 0.101(10) 0.153(11) 0.096(9) -0.057(8) 0.016(8) -0.048(9) C40 0.120(13) 0.154(14) 0.107(12) -0.044(11) -0.003(11) -0.077(12) C41 0.155(15) 0.161(15) 0.153(15) -0.052(13) 0.012(13) -0.057(13) C42 0.140(15) 0.140(14) 0.152(14) -0.092(12) 0.028(11) -0.069(12) N43 0.144(11) 0.161(12) 0.122(11) -0.078(9) 0.006(9) -0.051(9) N44 0.152(11) 0.145(11) 0.096(10) -0.052(9) 0.017(9) -0.066(9) C45 0.155(14) 0.130(14) 0.124(13) -0.062(11) 0.008(12) -0.044(12) C46 0.135(14) 0.151(14) 0.124(14) -0.067(12) -0.007(11) -0.050(12) C47 0.155(14) 0.158(14) 0.104(11) -0.093(11) 0.005(10) -0.054(11) C48 0.165(15) 0.185(16) 0.097(13) -0.067(12) -0.007(12) -0.053(12) C49 0.164(15) 0.158(15) 0.107(13) -0.078(12) -0.010(12) -0.026(13) C50 0.115(13) 0.165(15) 0.103(13) -0.055(12) 0.030(11) -0.064(11) N51 0.118(10) 0.130(11) 0.107(10) -0.039(9) 0.006(8) -0.039(8) N52 0.135(10) 0.114(11) 0.090(9) -0.028(8) -0.011(8) -0.043(8) C53 0.173(15) 0.123(14) 0.109(13) -0.075(11) 0.012(11) -0.071(11) C54 0.156(15) 0.108(13) 0.122(13) -0.046(12) -0.011(12) -0.049(11) C55 0.137(14) 0.101(12) 0.113(13) -0.042(11) -0.033(11) -0.050(11) N56 0.109(10) 0.124(11) 0.092(9) -0.024(9) 0.019(7) -0.057(9) C57 0.133(15) 0.120(13) 0.136(14) -0.080(12) 0.005(11) -0.042(12) C58 0.115(13) 0.126(13) 0.113(13) -0.049(11) -0.003(10) -0.049(11) C59 0.155(15) 0.130(14) 0.108(13) -0.057(11) -0.019(11) -0.055(12) N60 0.120(11) 0.158(12) 0.108(10) -0.065(9) 0.019(8) -0.046(9) C61 0.132(13) 0.168(15) 0.102(12) -0.060(12) 0.023(11) -0.069(11) C62 0.158(15) 0.164(15) 0.137(13) -0.094(12) 0.018(12) -0.075(12) C63 0.164(16) 0.161(16) 0.159(16) -0.063(13) 0.014(13) -0.068(13) C64 0.149(14) 0.137(14) 0.078(10) -0.047(10) 0.003(10) -0.059(11) C65 0.173(17) 0.136(14) 0.099(13) -0.049(13) -0.010(13) -0.040(13) N66 0.179(15) 0.144(12) 0.096(10) -0.054(10) 0.017(9) -0.079(11) C67 0.135(15) 0.129(15) 0.113(14) -0.041(12) -0.021(12) -0.052(12) C68 0.151(15) 0.155(16) 0.095(13) -0.060(12) -0.024(11) -0.016(13) C69 0.147(14) 0.127(13) 0.135(14) -0.032(12) -0.041(12) -0.066(11) N70 0.183(12) 0.107(10) 0.111(10) -0.031(9) -0.030(9) -0.063(9) C71 0.144(14) 0.124(14) 0.110(13) -0.011(12) 0.008(12) -0.076(11) C72 0.179(15) 0.165(15) 0.109(12) -0.066(12) -0.002(11) -0.081(13) C73 0.190(17) 0.165(16) 0.131(15) -0.033(13) -0.025(13) -0.066(13) C74 0.123(13) 0.107(13) 0.124(13) -0.068(11) -0.021(11) -0.019(10) C75 0.157(15) 0.136(14) 0.088(13) -0.036(11) -0.010(12) -0.049(12) C76 0.149(15) 0.139(14) 0.096(13) -0.034(12) -0.010(12) -0.042(12) N77 0.160(12) 0.123(11) 0.110(11) -0.046(9) 0.003(10) -0.045(9) N78 0.141(11) 0.128(11) 0.094(10) -0.044(8) -0.004(9) -0.022(8) C79 0.129(15) 0.154(14) 0.089(12) -0.039(11) 0.009(12) -0.012(12) C80 0.127(14) 0.159(15) 0.104(14) -0.033(12) 0.023(12) -0.048(12) C81 0.188(17) 0.207(17) 0.100(13) -0.056(13) -0.050(13) -0.041(13) C82 0.150(15) 0.159(15) 0.089(13) -0.006(11) -0.001(12) -0.037(12) C83 0.167(17) 0.153(14) 0.091(13) -0.036(11) -0.016(13) -0.048(12) C84 0.171(18) 0.175(15) 0.106(14) -0.052(13) -0.030(14) -0.057(14) N85 0.158(12) 0.136(11) 0.094(10) -0.055(9) -0.011(9) -0.035(9) N86 0.166(13) 0.170(12) 0.097(11) -0.056(10) 0.004(10) -0.038(10) C87 0.132(15) 0.144(13) 0.088(11) -0.069(10) -0.005(12) -0.024(12) C88 0.151(16) 0.163(14) 0.098(13) -0.042(12) -0.016(13) -0.009(13) C89 0.118(13) 0.127(12) 0.099(12) -0.028(10) 0.027(11) -0.008(11) C90 0.138(14) 0.095(10) 0.084(11) -0.027(9) 0.006(11) -0.026(11) N91 0.192(14) 0.136(10) 0.082(9) -0.031(8) -0.036(9) -0.055(10) C92 0.170(16) 0.141(12) 0.118(13) -0.039(11) -0.008(12) -0.034(13) C93 0.183(15) 0.177(14) 0.082(11) -0.052(11) 0.014(11) -0.019(12) C94 0.180(17) 0.188(15) 0.092(12) -0.058(11) 0.028(12) -0.033(14) C95 0.161(14) 0.209(16) 0.091(12) -0.079(12) -0.047(11) -0.028(12) C96 0.184(16) 0.144(15) 0.170(16) -0.064(13) -0.012(13) -0.069(12) C97 0.218(16) 0.184(16) 0.168(17) -0.086(15) -0.030(15) -0.046(13) C98 0.216(18) 0.27(2) 0.197(19) -0.123(16) -0.039(16) -0.065(15) C99 0.149(15) 0.28(2) 0.127(14) -0.108(14) -0.042(11) -0.038(14) C100 0.140(13) 0.242(17) 0.112(13) -0.061(14) -0.022(12) -0.019(12) O101 0.222(15) 0.439(19) 0.238(16) -0.172(15) -0.085(11) 0.032(14) C102 0.36(3) 0.49(3) 0.36(3) -0.13(3) 0.01(2) -0.04(3) C103 0.36(3) 0.49(3) 0.35(3) -0.16(2) -0.02(2) -0.11(3) O104 0.29(2) 0.55(3) 0.42(3) -0.12(2) 0.002(19) -0.15(2) C105 0.36(3) 0.53(3) 0.46(3) -0.15(3) 0.11(2) -0.15(3) C106 0.41(3) 0.51(3) 0.32(3) -0.20(2) 0.16(2) -0.20(3) O107 0.47(3) 0.54(3) 0.30(2) -0.18(2) 0.03(2) -0.12(2) C108 0.45(3) 0.52(3) 0.25(2) -0.25(2) 0.04(2) -0.11(3) C109 0.41(3) 0.49(3) 0.28(2) -0.20(2) 0.08(2) -0.17(3) O110 0.45(3) 0.50(3) 0.29(2) -0.19(2) 0.03(2) -0.08(2) C111 0.41(3) 0.51(3) 0.28(2) -0.16(2) -0.02(3) 0.01(3) C112 0.34(3) 0.46(3) 0.23(2) -0.20(2) -0.03(2) 0.03(2) O113 0.39(3) 0.54(3) 0.310(19) -0.19(2) -0.02(2) -0.14(2) C114 0.39(3) 0.52(3) 0.34(3) -0.14(2) 0.02(3) -0.18(3) C115 0.30(2) 0.45(3) 0.18(2) -0.16(2) 0.060(17) -0.14(2) O116 0.264(14) 0.343(18) 0.161(13) -0.108(13) 0.039(11) -0.098(13) C117 0.223(16) 0.229(19) 0.116(14) -0.078(14) 0.041(13) -0.075(15) C118 0.210(16) 0.205(18) 0.116(14) -0.063(13) 0.021(13) -0.034(14) C119 0.171(15) 0.225(17) 0.102(13) -0.050(14) -0.012(11) -0.075(13) C120 0.132(13) 0.171(16) 0.130(14) -0.073(13) 0.002(11) -0.036(12) C121 0.188(15) 0.180(16) 0.115(13) -0.074(12) 0.013(11) -0.049(13) C122 0.191(16) 0.186(16) 0.120(14) -0.072(13) 0.009(12) -0.065(13) C123 0.148(16) 0.133(13) 0.103(12) -0.051(10) -0.005(13) -0.012(13) N124 0.140(13) 0.124(10) 0.086(9) -0.045(8) 0.010(9) 0.002(10) C125 0.110(13) 0.123(12) 0.085(11) -0.033(10) 0.028(11) -0.017(11) C126 0.142(15) 0.148(13) 0.103(13) -0.046(11) -0.005(13) -0.029(12) C127 0.180(17) 0.173(14) 0.085(12) -0.037(10) -0.004(12) -0.041(14) C128 0.181(16) 0.195(16) 0.107(13) -0.044(12) -0.008(12) -0.060(13) C129 0.153(16) 0.146(15) 0.079(10) -0.051(11) -0.005(10) -0.063(13) C130 0.150(14) 0.152(17) 0.084(10) -0.041(12) 0.022(9) -0.059(14) C131 0.134(16) 0.162(17) 0.118(12) -0.042(12) 0.020(11) -0.020(14) C132 0.173(18) 0.126(15) 0.154(13) -0.052(12) -0.009(13) -0.031(13) C133 0.181(16) 0.158(17) 0.154(13) -0.081(13) -0.006(12) -0.050(15) C134 0.177(17) 0.157(16) 0.109(12) -0.056(11) 0.010(11) -0.051(14) C135 0.21(2) 0.163(18) 0.160(16) -0.053(16) -0.017(15) -0.019(16) C136 0.29(3) 0.18(2) 0.30(3) -0.06(2) -0.07(2) 0.01(2) C137 0.31(3) 0.40(3) 0.21(2) -0.13(2) 0.08(2) 0.03(2) C138 0.23(2) 0.19(2) 0.44(4) 0.00(2) -0.01(2) -0.07(2) C139 0.19(2) 0.21(2) 0.24(2) -0.027(18) -0.025(18) -0.066(18) C140 0.26(2) 0.43(4) 0.17(2) -0.01(2) -0.041(19) -0.04(2) C141 0.33(3) 0.24(3) 0.48(4) -0.12(3) -0.07(3) -0.15(2) C142 0.143(17) 0.30(3) 0.25(2) -0.15(2) -0.028(15) -0.033(17) C143 0.128(14) 0.158(15) 0.110(12) -0.061(11) 0.007(11) -0.036(12) C144 0.152(14) 0.172(16) 0.117(14) -0.021(12) 0.025(12) -0.044(12) C145 0.150(16) 0.214(18) 0.165(16) -0.031(14) 0.023(13) -0.063(15) C146 0.130(15) 0.226(19) 0.110(13) -0.041(13) 0.005(11) -0.058(14) C147 0.156(15) 0.235(18) 0.084(12) -0.047(12) 0.009(11) -0.031(13) C148 0.157(16) 0.227(17) 0.107(13) -0.064(12) -0.009(11) -0.032(14) C149 0.24(2) 0.27(2) 0.24(2) -0.065(19) -0.004(19) -0.12(2) C150 0.51(4) 0.24(3) 0.37(4) -0.01(3) 0.06(3) -0.05(3) C151 0.38(4) 0.44(4) 0.38(4) 0.20(3) -0.13(3) -0.23(3) C152 0.23(2) 0.32(3) 0.24(2) -0.05(2) 0.048(19) -0.07(2) C153 0.190(19) 0.30(2) 0.104(14) -0.062(15) -0.016(14) 0.002(18) C154 0.22(2) 0.27(3) 0.19(2) -0.087(19) -0.012(17) 0.013(19) C155 0.45(4) 0.43(4) 0.31(3) -0.19(3) 0.00(3) 0.12(3) C156 0.24(3) 0.21(2) 0.42(3) -0.02(2) -0.02(2) -0.08(2) C157 0.152(15) 0.152(16) 0.091(11) -0.066(12) -0.008(10) -0.055(13) C158 0.133(13) 0.120(14) 0.115(11) -0.066(12) 0.003(9) -0.011(12) C159 0.179(16) 0.144(15) 0.114(12) -0.075(12) -0.029(10) -0.009(13) C160 0.23(2) 0.201(19) 0.140(15) -0.103(14) 0.000(14) -0.064(16) C161 0.154(15) 0.212(18) 0.118(12) -0.058(14) 0.029(11) -0.078(15) C162 0.197(18) 0.179(17) 0.116(13) -0.035(12) -0.023(12) -0.070(14) C163 0.25(2) 0.154(18) 0.22(2) -0.078(17) -0.012(17) -0.022(17) C164 0.38(3) 0.24(3) 0.47(4) -0.12(3) -0.19(3) -0.01(2) C165 0.40(3) 0.34(3) 0.24(2) -0.17(2) 0.02(2) 0.06(3) C166 0.36(3) 0.26(3) 0.46(4) 0.01(3) 0.02(3) -0.13(3) C167 0.186(19) 0.30(2) 0.186(18) -0.101(18) -0.047(15) -0.096(17) C168 0.22(2) 0.34(3) 0.25(2) -0.04(2) -0.066(18) -0.13(2) C169 0.23(2) 0.55(4) 0.116(16) -0.09(2) 0.001(15) -0.16(2) C170 0.20(2) 0.22(2) 0.41(3) -0.06(2) -0.11(2) 0.047(19) C171 0.116(13) 0.130(12) 0.075(10) -0.053(9) 0.009(10) -0.046(11) C172 0.114(13) 0.155(13) 0.087(11) -0.055(10) 0.003(9) -0.044(11) C173 0.150(14) 0.196(15) 0.117(12) -0.072(12) -0.005(13) -0.077(13) C174 0.188(17) 0.218(17) 0.093(12) -0.057(12) -0.005(12) -0.093(15) C175 0.189(16) 0.179(14) 0.101(12) -0.059(11) -0.004(13) -0.068(14) C176 0.144(13) 0.135(13) 0.094(11) -0.033(11) 0.005(11) -0.051(10) C177 0.194(19) 0.25(2) 0.198(18) -0.105(17) 0.031(16) -0.082(19) C178 0.22(3) 0.61(4) 0.37(3) -0.31(3) -0.04(2) -0.04(3) C179 0.16(2) 0.33(3) 0.37(3) -0.12(3) -0.04(2) -0.02(2) C180 0.25(3) 0.41(4) 0.27(3) -0.04(3) 0.05(2) -0.10(2) C181 0.22(2) 0.18(2) 0.158(17) -0.018(16) -0.087(16) -0.027(17) C182 0.31(3) 0.16(2) 0.28(3) 0.027(19) -0.02(2) -0.04(2) C183 0.46(4) 0.31(3) 0.25(2) -0.18(2) -0.15(2) -0.04(2) C184 0.30(3) 0.19(2) 0.125(15) 0.017(14) -0.072(18) -0.07(2) N200 0.156(11) 0.134(13) 0.087(11) -0.053(11) -0.006(9) -0.027(11) C201 0.154(12) 0.101(15) 0.109(14) -0.047(13) -0.016(11) -0.016(12) C202 0.145(12) 0.087(13) 0.101(13) -0.034(11) -0.014(10) -0.018(11) C203 0.194(14) 0.114(15) 0.090(13) -0.048(12) -0.015(11) -0.044(12) C204 0.264(17) 0.152(17) 0.129(16) -0.069(15) 0.012(14) -0.039(16) C205 0.253(17) 0.159(18) 0.129(16) -0.065(15) 0.029(13) -0.075(17) C206 0.199(14) 0.099(15) 0.129(16) -0.044(14) 0.007(13) -0.032(12) C207 0.182(14) 0.166(17) 0.082(13) -0.037(13) 0.001(11) -0.051(13) N208 0.156(11) 0.110(12) 0.087(10) -0.027(10) 0.008(8) -0.066(11) C209 0.125(12) 0.131(15) 0.087(12) -0.007(12) 0.030(9) -0.058(13) C210 0.130(12) 0.124(14) 0.142(15) -0.010(13) 0.009(12) -0.060(12) C211 0.177(14) 0.159(17) 0.083(12) -0.043(12) 0.032(10) -0.067(14) C212 0.224(16) 0.128(15) 0.101(13) -0.027(12) 0.034(11) -0.055(14) C213 0.154(13) 0.183(18) 0.109(13) -0.002(13) -0.025(11) -0.054(14) N214 0.189(12) 0.168(14) 0.140(12) -0.019(11) -0.013(10) -0.035(12) N215 0.237(15) 0.180(15) 0.175(14) -0.042(13) -0.011(12) -0.065(13) N216 0.203(13) 0.132(14) 0.155(13) 0.010(12) 0.002(11) -0.053(13) C217 0.179(15) 0.147(17) 0.167(16) -0.007(15) 0.013(13) -0.061(14) C218 0.203(18) 0.120(16) 0.175(15) 0.007(13) 0.013(15) -0.021(19) C219 0.177(17) 0.175(18) 0.202(16) -0.049(15) 0.023(15) -0.054(19) C220 0.190(16) 0.174(19) 0.185(17) -0.032(16) -0.040(14) -0.045(16) O221 0.180(11) 0.179(13) 0.215(14) -0.023(11) -0.019(10) -0.071(10) C222 0.157(16) 0.156(17) 0.177(17) -0.032(15) -0.007(14) -0.041(13) C223 0.241(17) 0.165(18) 0.137(16) -0.004(13) -0.021(15) -0.052(15) C224 0.234(19) 0.191(19) 0.120(14) 0.006(14) -0.057(13) -0.052(15) C225 0.162(14) 0.162(15) 0.122(14) -0.006(13) -0.043(12) -0.039(12) C226 0.163(14) 0.162(17) 0.125(15) -0.019(12) 0.002(12) -0.052(13) C227 0.173(17) 0.176(18) 0.170(16) -0.031(14) 0.005(13) -0.071(13) C228 0.159(14) 0.142(14) 0.143(13) -0.031(11) 0.004(11) -0.078(11) C229 0.179(16) 0.151(16) 0.106(13) -0.048(13) 0.000(11) -0.039(14) C230 0.223(18) 0.147(16) 0.087(12) -0.032(12) -0.018(11) -0.040(15) C231 0.27(2) 0.151(18) 0.135(18) -0.045(15) -0.012(16) -0.029(16) C232 0.231(18) 0.159(19) 0.097(14) -0.042(14) -0.005(13) 0.015(16) C233 0.217(18) 0.184(19) 0.121(14) -0.033(14) 0.029(13) -0.024(17) C234 0.187(17) 0.162(17) 0.139(16) -0.033(14) 0.023(13) -0.043(14) C235 0.27(2) 0.171(19) 0.140(17) -0.075(15) -0.002(19) -0.004(19) C236 0.38(3) 0.29(3) 0.28(3) -0.14(3) 0.12(2) -0.13(3) C237 0.22(3) 0.44(4) 0.26(3) -0.19(3) 0.02(2) -0.05(3) C238 0.46(4) 0.27(3) 0.15(2) 0.00(2) 0.06(2) 0.10(3) C239 0.171(16) 0.163(15) 0.144(15) -0.051(13) 0.000(14) -0.025(13) C240 0.212(18) 0.187(18) 0.118(14) -0.025(13) 0.008(14) -0.028(14) C241 0.192(18) 0.181(17) 0.107(13) -0.051(12) 0.001(13) -0.049(14) C242 0.150(15) 0.190(16) 0.130(14) -0.011(14) -0.024(13) -0.056(13) C243 0.150(15) 0.218(19) 0.143(16) -0.013(14) -0.021(13) 0.003(14) C244 0.156(17) 0.227(19) 0.132(14) -0.014(14) -0.012(13) -0.035(15) C245 0.161(18) 0.25(2) 0.138(17) -0.053(16) -0.019(14) -0.053(16) C246 0.22(2) 0.26(2) 0.21(2) -0.093(19) -0.077(17) 0.009(17) C247 0.23(2) 0.22(2) 0.30(3) 0.00(2) -0.02(2) -0.11(2) C248 0.30(3) 0.31(3) 0.19(2) -0.12(2) -0.08(2) 0.14(2) C249 0.181(16) 0.151(16) 0.107(12) -0.027(12) -0.029(11) -0.067(13) C250 0.222(17) 0.151(17) 0.171(16) -0.060(13) -0.038(13) -0.068(14) C251 0.23(2) 0.166(16) 0.177(17) -0.083(14) -0.009(15) -0.067(15) C252 0.195(18) 0.177(18) 0.144(14) -0.078(14) -0.008(13) -0.075(14) C253 0.162(15) 0.162(17) 0.127(13) -0.046(12) -0.020(11) -0.062(13) C254 0.161(16) 0.144(14) 0.120(14) -0.002(11) -0.040(11) -0.045(13) C255 0.27(2) 0.26(2) 0.23(2) -0.154(18) 0.022(19) 0.00(2) C256 0.33(3) 0.28(3) 0.31(3) -0.12(3) -0.08(3) -0.04(3) C257 0.39(4) 0.42(4) 0.31(3) -0.25(3) -0.06(3) 0.03(3) C258 0.38(4) 0.49(4) 0.40(4) -0.07(4) -0.03(3) -0.25(4) N300 0.180(12) 0.149(15) 0.104(12) -0.083(11) -0.007(9) -0.034(11) C301 0.166(13) 0.121(15) 0.107(14) -0.039(13) -0.017(11) -0.045(12) C302 0.117(12) 0.137(16) 0.110(13) -0.073(13) -0.010(10) -0.016(12) C303 0.184(13) 0.140(16) 0.088(13) -0.055(12) -0.030(10) -0.034(13) C304 0.270(17) 0.115(16) 0.096(13) -0.033(12) 0.002(12) -0.098(15) C305 0.252(17) 0.117(15) 0.140(17) -0.065(14) -0.012(14) -0.059(14) C306 0.192(14) 0.140(17) 0.093(14) -0.058(13) -0.007(12) -0.006(13) C307 0.215(15) 0.140(16) 0.128(17) -0.063(14) -0.040(14) -0.008(13) N308 0.234(14) 0.143(14) 0.089(12) -0.039(11) -0.010(11) -0.070(11) C309 0.235(18) 0.147(19) 0.156(18) -0.082(15) -0.003(14) -0.043(16) C310 0.248(17) 0.153(18) 0.121(16) -0.064(14) -0.023(14) -0.017(14) C311 0.246(17) 0.142(16) 0.143(17) -0.062(14) -0.029(15) -0.051(14) C312 0.232(18) 0.135(18) 0.149(18) -0.025(14) -0.014(14) -0.038(15) C313 0.31(2) 0.18(2) 0.150(17) -0.058(15) -0.060(16) -0.017(17) N314 0.35(2) 0.22(2) 0.245(19) 0.004(15) -0.079(16) -0.087(17) N315 0.42(2) 0.239(18) 0.230(19) -0.026(16) -0.107(18) -0.125(17) N316 0.42(2) 0.202(18) 0.218(19) -0.048(15) 0.014(17) -0.119(17) C317 0.42(3) 0.21(2) 0.20(2) -0.039(18) 0.01(2) -0.12(2) C318 0.38(3) 0.21(2) 0.24(2) -0.016(18) 0.03(2) -0.09(2) C319 0.30(2) 0.27(2) 0.21(2) -0.094(18) -0.015(18) -0.11(2) C320 0.25(3) 0.31(2) 0.24(2) -0.117(19) 0.02(2) -0.04(2) O321 0.29(2) 0.35(2) 0.307(19) -0.106(16) -0.014(17) 0.037(19) C322 0.30(2) 0.30(2) 0.25(2) -0.10(2) -0.06(2) 0.042(19) C323 0.26(3) 0.32(2) 0.28(2) -0.124(19) -0.030(19) 0.02(2) C324 0.27(2) 0.24(2) 0.166(16) -0.120(16) -0.005(16) -0.055(17) C325 0.239(18) 0.169(16) 0.147(15) -0.074(14) 0.028(15) -0.074(15) C326 0.29(2) 0.184(18) 0.169(16) -0.089(14) 0.067(16) -0.112(18) C327 0.27(2) 0.23(2) 0.20(2) -0.079(18) 0.037(18) -0.088(18) C328 0.219(17) 0.146(15) 0.141(14) -0.058(11) 0.024(12) -0.066(13) C329 0.29(2) 0.152(17) 0.23(2) -0.040(16) 0.056(18) -0.080(16) C330 0.33(2) 0.20(2) 0.20(2) -0.013(17) 0.048(19) -0.084(19) C331 0.39(3) 0.19(2) 0.24(2) -0.022(18) 0.07(2) -0.12(2) C332 0.38(2) 0.170(18) 0.23(2) 0.018(17) 0.02(2) -0.128(18) C333 0.37(2) 0.17(2) 0.29(3) -0.054(19) 0.10(2) -0.06(2) C334 0.35(2) 0.142(18) 0.24(2) -0.026(16) 0.110(18) -0.081(18) C335 0.41(3) 0.28(3) 0.30(3) 0.00(2) -0.02(3) -0.11(3) C336 0.49(4) 0.31(3) 0.24(3) 0.05(3) -0.02(3) -0.14(3) C337 0.52(5) 0.32(4) 0.42(4) -0.08(3) 0.15(4) -0.13(4) C338 0.41(4) 0.40(4) 0.52(5) -0.05(3) 0.10(4) -0.21(4) C339 0.26(2) 0.157(18) 0.114(14) -0.026(14) -0.014(13) 0.022(16) C340 0.219(18) 0.170(19) 0.146(15) -0.033(14) -0.023(13) -0.018(15) C341 0.176(17) 0.194(17) 0.161(17) -0.043(14) -0.059(12) -0.036(14) C342 0.223(19) 0.209(19) 0.150(15) -0.086(15) -0.017(14) 0.012(16) C343 0.253(19) 0.20(2) 0.146(15) -0.082(14) -0.048(14) 0.021(16) C344 0.31(2) 0.162(16) 0.063(12) -0.025(11) -0.020(12) -0.003(15) C345 0.18(2) 0.30(2) 0.19(2) -0.140(18) -0.071(15) -0.002(18) C346 0.22(2) 0.43(3) 0.34(3) -0.22(3) -0.14(2) 0.03(2) C347 0.32(3) 0.28(3) 0.27(3) -0.12(2) -0.03(2) -0.07(3) C348 0.27(3) 0.38(3) 0.30(3) -0.23(3) -0.09(2) 0.03(2) C349 0.233(17) 0.120(15) 0.142(14) -0.056(13) 0.031(12) -0.030(14) C350 0.217(18) 0.162(16) 0.140(15) -0.039(13) 0.052(12) -0.071(14) C351 0.216(18) 0.135(15) 0.127(14) -0.026(12) -0.034(12) -0.041(14) C352 0.199(15) 0.149(15) 0.107(12) -0.055(12) -0.001(11) -0.034(14) C353 0.30(2) 0.177(17) 0.126(16) 0.009(14) 0.011(15) -0.045(16) C354 0.30(2) 0.154(17) 0.113(14) -0.027(13) 0.042(13) -0.020(16) C355 0.154(18) 0.23(2) 0.124(15) -0.056(15) 0.008(13) -0.057(16) C356 0.196(18) 0.195(19) 0.124(15) -0.010(14) -0.009(13) -0.079(15) C357 0.147(18) 0.28(3) 0.195(19) -0.099(18) 0.005(15) 0.036(17) C358 0.24(2) 0.31(3) 0.143(17) -0.083(17) -0.015(15) -0.097(19) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 N39 1.981(13) . ? Cu1 N208 2.020(13) . ? Cu1 N30 2.067(14) . ? Cu1 N200 2.069(15) . ? Cu2 N308 1.946(16) . ? Cu2 N124 2.010(15) . ? Cu2 N91 2.029(9) . ? Cu2 N300 2.055(15) . ? Zn1 N70 2.034(13) . ? Zn1 N60 2.058(14) . ? Zn1 N56 2.152(13) . ? Zn1 N66 2.183(14) . ? Zn1 O1 2.369(14) . ? P1 F1 1.571(4) . ? P1 F4 1.573(4) . ? P1 F3 1.573(4) . ? P1 F6 1.573(4) . ? P1 F5 1.574(4) . ? P1 F2 1.580(4) . ? P2 F12 1.574(5) . ? P2 F8 1.577(5) . ? P2 F11 1.577(5) . ? P2 F9 1.578(5) . ? P2 F10 1.579(5) . ? P2 F7 1.579(5) . ? C1 C6 1.37(2) . ? C1 C2 1.37(2) . ? C1 C40 1.45(2) . ? C2 C3 1.374(19) . ? C2 H2 0.95 . ? C3 C4 1.44(2) . ? C3 H3 0.95 . ? C4 O7 1.419(5) . ? C4 C5 1.45(3) . ? C5 C6 1.31(2) . ? C5 H5 0.95 . ? C6 H6 0.95 . ? O7 C8 1.453(5) . ? C8 C9 1.545(5) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 O10 1.452(5) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? O10 C11 1.452(5) . ? C11 C12 1.542(5) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 O13 1.450(5) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? O13 C14 1.450(5) . ? C14 C15 1.541(5) . ? C14 H14A 0.99 . ? C14 H14B 0.99 . ? C15 O16 1.445(5) . ? C15 H15A 0.99 . ? C15 H15B 0.99 . ? O16 C17 1.451(5) . ? C17 C18 1.545(5) . ? C17 H17A 0.99 . ? C17 H17B 0.99 . ? C18 O19 1.450(5) . ? C18 H18A 0.99 . ? C18 H18B 0.99 . ? O19 C20 1.452(5) . ? C20 C21 1.541(5) . ? C20 H20A 0.99 . ? C20 H20B 0.99 . ? C21 O22 1.441(5) . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? O22 C23 1.423(5) . ? C23 C28 1.35(2) . ? C23 C24 1.45(2) . ? C24 C25 1.360(19) . ? C24 H24 0.95 . ? C25 C26 1.38(2) . ? C25 H25 0.95 . ? C26 C27 1.38(2) . ? C26 C29 1.47(2) . ? C27 C28 1.349(18) . ? C27 H27 0.95 . ? C28 H28 0.95 . ? C29 N30 1.263(18) . ? C29 C34 1.39(2) . ? N30 C31 1.345(18) . ? C31 C32 1.420(19) . ? C31 C38 1.56(2) . ? C32 C33 1.356(17) . ? C32 C35 1.60(2) . ? C33 C34 1.406(16) . ? C33 H33 0.95 . ? C34 H34 0.95 . ? C35 N44 1.315(19) . ? C35 C36 1.405(19) . ? C36 N43 1.288(17) . ? C36 C37 1.45(2) . ? C37 C42 1.334(18) . ? C37 C38 1.47(2) . ? C38 N39 1.378(18) . ? N39 C40 1.337(16) . ? C40 C41 1.459(19) . ? C41 C42 1.423(19) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? N43 C45 1.477(19) . ? N44 C46 1.379(17) . ? C45 C47 1.278(17) . ? C45 C46 1.48(2) . ? C46 C48 1.37(2) . ? C47 C49 1.44(2) . ? C47 H47 0.95 . ? C48 C50 1.293(19) . ? C48 H48 0.95 . ? C49 C50 1.43(2) . ? C49 N51 1.440(18) . ? C50 N52 1.349(18) . ? N51 C54 1.354(18) . ? N52 C53 1.264(15) . ? C53 C54 1.407(19) . ? C53 C57 1.48(2) . ? C54 C55 1.51(2) . ? C55 N56 1.361(19) . ? C55 C74 1.391(19) . ? N56 C57 1.383(17) . ? C57 C58 1.35(2) . ? C58 C129 1.460(17) . ? C58 C59 1.47(2) . ? C59 N60 1.274(15) . ? C59 C63 1.47(2) . ? N60 C61 1.413(17) . ? C61 C64 1.39(2) . ? C61 C62 1.427(18) . ? C62 C63 1.399(18) . ? C62 H62 0.95 . ? C63 H63 0.95 . ? C64 C65 1.40(2) . ? C64 C143 1.561(17) . ? C65 N66 1.30(2) . ? C65 C76 1.51(2) . ? N66 C67 1.315(18) . ? C67 C68 1.35(2) . ? C67 C75 1.53(2) . ? C68 C69 1.40(2) . ? C68 C157 1.41(2) . ? C69 N70 1.464(17) . ? C69 C73 1.49(2) . ? N70 C71 1.475(18) . ? C71 C74 1.37(2) . ? C71 C72 1.429(19) . ? C72 C73 1.449(18) . ? C72 H72 0.95 . ? C73 H73 0.95 . ? C74 C171 1.434(19) . ? C75 N78 1.284(17) . ? C75 C76 1.41(2) . ? C76 N77 1.333(19) . ? N77 C80 1.352(19) . ? N78 C79 1.431(18) . ? C79 C80 1.40(2) . ? C79 C81 1.61(2) 2_755 ? C80 C82 1.44(2) . ? C81 C83 1.49(2) . ? C81 C79 1.61(2) 2_755 ? C82 C84 1.40(2) 2_755 ? C82 H82 0.95 . ? C83 N86 1.342(19) . ? C83 C84 1.45(2) . ? C84 N85 1.39(2) . ? C84 C82 1.40(2) 2_755 ? N85 C87 1.319(16) . ? N86 C88 1.29(2) . ? C87 C88 1.40(2) . ? C87 C126 1.41(2) . ? C88 C89 1.506(19) . ? C89 C90 1.39 . ? C89 C94 1.39 . ? C90 N91 1.39 . ? C90 C125 1.426(17) . ? N91 C92 1.39 . ? C92 C93 1.39 . ? C92 C95 1.497(12) . ? C93 C94 1.39 . ? C93 H93 0.95 . ? C94 H94 0.95 . ? C95 C96 1.39 . ? C95 C100 1.39 . ? C96 C97 1.39 . ? C96 H96 0.95 . ? C97 C98 1.39 . ? C97 H97 0.95 . ? C98 C99 1.39 . ? C98 O101 1.424(5) . ? C99 C100 1.39 . ? C99 H99 0.95 . ? C100 H100 0.95 . ? O101 C102 1.446(5) . ? C102 C103 1.540(5) . ? C102 H10A 0.99 . ? C102 H10B 0.99 . ? C103 O104 1.448(5) . ? C103 H10C 0.99 . ? C103 H10D 0.99 . ? O104 C105 1.454(5) . ? C105 C106 1.541(5) . ? C105 H10E 0.99 . ? C105 H10F 0.99 . ? C106 O107 1.448(5) . ? C106 H10G 0.99 . ? C106 H10H 0.99 . ? O107 C108 1.452(5) . ? C108 C109 1.542(5) . ? C108 H10I 0.99 . ? C108 H10J 0.99 . ? C109 O110 1.450(5) . ? C109 H10K 0.99 . ? C109 H10L 0.99 . ? O110 C111 1.450(5) . ? C111 C112 1.541(5) . ? C111 H11C 0.99 . ? C111 H11D 0.99 . ? C112 O113 1.449(5) . ? C112 H11E 0.99 . ? C112 H11F 0.99 . ? O113 C114 1.448(5) . ? C114 C115 1.541(5) . ? C114 H11G 0.99 . ? C114 H11H 0.99 . ? C115 O116 1.456(5) . ? C115 H11I 0.99 . ? C115 H11J 0.99 . ? O116 C117 1.416(5) . ? C117 C118 1.39 . ? C117 C122 1.39 . ? C118 C119 1.39 . ? C118 H118 0.95 . ? C119 C120 1.39 . ? C119 H119 0.95 . ? C120 C121 1.39 . ? C120 C123 1.438(19) . ? C121 C122 1.39 . ? C121 H121 0.95 . ? C122 H122 0.95 . ? C123 N124 1.331(19) . ? C123 C128 1.45(2) . ? N124 C125 1.313(17) . ? C125 C126 1.40(2) . ? C126 C127 1.42(2) . ? C127 C128 1.492(19) . ? C127 H127 0.95 . ? C128 H128 0.95 . ? C129 C130 1.39 . ? C129 C134 1.39 . ? C130 C131 1.39 . ? C130 H130 0.95 . ? C131 C132 1.39 . ? C131 C135 1.499(18) . ? C132 C133 1.39 . ? C132 H132 0.95 . ? C133 C134 1.39 . ? C133 C139 1.605(15) . ? C134 H134 0.95 . ? C135 C138 1.540(5) . ? C135 C136 1.543(5) . ? C135 C137 1.545(5) . ? C136 H13A 0.98 . ? C136 H13B 0.98 . ? C136 H13C 0.98 . ? C137 H13D 0.98 . ? C137 H13E 0.98 . ? C137 H13F 0.98 . ? C138 H13G 0.98 . ? C138 H13H 0.98 . ? C138 H13I 0.98 . ? C139 C141 1.538(5) . ? C139 C140 1.539(5) . ? C139 C142 1.541(5) . ? C140 H14C 0.98 . ? C140 H14D 0.98 . ? C140 H14E 0.98 . ? C141 H14F 0.98 . ? C141 H14G 0.98 . ? C141 H14H 0.98 . ? C142 H14I 0.98 . ? C142 H14J 0.98 . ? C142 H14K 0.98 . ? C143 C144 1.39 . ? C143 C148 1.39 . ? C144 C145 1.39 . ? C144 H144 0.95 . ? C145 C146 1.39 . ? C145 C149 1.497(16) . ? C146 C147 1.39 . ? C146 H146 0.95 . ? C147 C148 1.39 . ? C147 C153 1.608(15) . ? C148 H148 0.95 . ? C149 C151 1.539(4) . ? C149 C152 1.540(4) . ? C149 C150 1.540(4) . ? C150 H15C 0.98 . ? C150 H15D 0.98 . ? C150 H15E 0.98 . ? C151 H15F 0.98 . ? C151 H15G 0.98 . ? C151 H15H 0.98 . ? C152 H15I 0.98 . ? C152 H15J 0.98 . ? C152 H15K 0.98 . ? C153 C156 1.541(5) . ? C153 C155 1.541(5) . ? C153 C154 1.541(5) . ? C154 H15L 0.98 . ? C154 H15M 0.98 . ? C154 H15N 0.98 . ? C155 H15O 0.98 . ? C155 H15P 0.98 . ? C155 H15Q 0.98 . ? C156 H15R 0.98 . ? C156 H15S 0.98 . ? C156 H15T 0.98 . ? C157 C158 1.39 . ? C157 C162 1.39 . ? C158 C159 1.39 . ? C158 H158 0.95 . ? C159 C160 1.39 . ? C159 C163 1.512(16) . ? C160 C161 1.39 . ? C160 H160 0.95 . ? C161 C162 1.39 . ? C161 C167 1.657(14) . ? C162 H162 0.95 . ? C163 C164 1.541(5) . ? C163 C165 1.543(5) . ? C163 C166 1.544(5) . ? C164 H16A 0.98 . ? C164 H16B 0.98 . ? C164 H16C 0.98 . ? C165 H16D 0.98 . ? C165 H16E 0.98 . ? C165 H16F 0.98 . ? C166 H16G 0.98 . ? C166 H16H 0.98 . ? C166 H16I 0.98 . ? C167 C169 1.536(5) . ? C167 C168 1.541(5) . ? C167 C170 1.542(5) . ? C168 H16J 0.98 . ? C168 H16K 0.98 . ? C168 H16L 0.98 . ? C169 H16M 0.98 . ? C169 H16N 0.98 . ? C169 H16O 0.98 . ? C170 H17C 0.98 . ? C170 H17D 0.98 . ? C170 H17E 0.98 . ? C171 C172 1.39 . ? C171 C176 1.39 . ? C172 C173 1.39 . ? C172 H172 0.95 . ? C173 C174 1.39 . ? C173 C177 1.519(18) . ? C174 C175 1.39 . ? C174 H174 0.95 . ? C175 C176 1.39 . ? C175 C181 1.58(2) . ? C176 H176 0.95 . ? C177 C178 1.540(5) . ? C177 C180 1.541(5) . ? C177 C179 1.543(5) . ? C178 H17F 0.98 . ? C178 H17G 0.98 . ? C178 H17H 0.98 . ? C179 H17I 0.98 . ? C179 H17J 0.98 . ? C179 H17K 0.98 . ? C180 H18C 0.98 . ? C180 H18D 0.98 . ? C180 H18E 0.98 . ? C181 C184 1.53(2) . ? C181 C183 1.55(3) . ? C181 C182 1.56(3) . ? C182 H18F 0.98 . ? C182 H18G 0.98 . ? C182 H18H 0.98 . ? C183 H18I 0.98 . ? C183 H18J 0.98 . ? C183 H18K 0.98 . ? C184 H18L 0.98 . ? C184 H18M 0.98 . ? C184 H18N 0.98 . ? N200 C201 1.302(18) . ? N200 C206 1.33(2) . ? C201 C203 1.32(2) . ? C201 C202 1.48(2) . ? C202 C302 1.343(17) . ? C202 H202 0.95 . ? C203 C303 1.44(2) . ? C203 C204 1.47(2) . ? C204 C205 1.36(2) . ? C204 H204 0.95 . ? C205 C206 1.41(2) . ? C205 H205 0.95 . ? C206 C207 1.43(2) . ? C207 N208 1.411(19) . ? C207 C212 1.46(2) . ? N208 C209 1.265(15) . ? C209 C210 1.39(2) . ? C209 H209 0.95 . ? C210 C211 1.392(19) . ? C210 C213 1.443(18) . ? C211 C212 1.424(18) . ? C211 H211 0.95 . ? C212 H212 0.95 . ? C213 C217 1.42 . ? C213 N214 1.42 . ? N214 N215 1.42 . ? N215 N216 1.42 . ? N216 C217 1.42 . ? N216 C218 1.44(2) . ? C217 H217 0.95 . ? C218 C219 1.49(2) . ? C218 H21C 0.99 . ? C218 H21D 0.99 . ? C219 C220 1.56(2) . ? C219 H21E 0.99 . ? C219 H21F 0.99 . ? C220 O221 1.456(19) . ? C220 H22A 0.99 . ? C220 H22B 0.99 . ? O221 C222 1.396(15) . ? C222 C223 1.39 . ? C222 C227 1.39 . ? C223 C224 1.39 . ? C223 H223 0.95 . ? C224 C225 1.39 . ? C224 H224 0.95 . ? C225 C226 1.39 . ? C225 C228 1.620(18) . ? C226 C227 1.39 . ? C226 H226 0.95 . ? C227 H227 0.95 . ? C228 C239 1.55(2) . ? C228 C249 1.576(18) . ? C228 C229 1.60(2) . ? C229 C234 1.37(2) . ? C229 C230 1.41(2) . ? C230 C231 1.43(2) . ? C230 H230 0.95 . ? C231 C232 1.32(3) . ? C231 H231 0.95 . ? C232 C233 1.42(2) . ? C232 C235 1.43(3) . ? C233 C234 1.39(2) . ? C233 H233 0.95 . ? C234 H234 0.95 . ? C235 C237 1.46(3) . ? C235 C238 1.47(3) . ? C235 C236 1.52(3) . ? C236 H23A 0.98 . ? C236 H23B 0.98 . ? C236 H23C 0.98 . ? C237 H23D 0.98 . ? C237 H23E 0.98 . ? C237 H23F 0.98 . ? C238 H23G 0.98 . ? C238 H23H 0.98 . ? C238 H23I 0.98 . ? C239 C240 1.39 . ? C239 C244 1.39 . ? C240 C241 1.39 . ? C240 H240 0.95 . ? C241 C242 1.39 . ? C241 H241 0.95 . ? C242 C243 1.39 . ? C242 C245 1.61(2) . ? C243 C244 1.39 . ? C243 H243 0.95 . ? C244 H244 0.95 . ? C245 C247 1.53(2) . ? C245 C248 1.58(2) . ? C245 C246 1.58(2) . ? C246 H24A 0.98 . ? C246 H24B 0.98 . ? C246 H24C 0.98 . ? C247 H24D 0.98 . ? C247 H24E 0.98 . ? C247 H24F 0.98 . ? C248 H24G 0.98 . ? C248 H24H 0.98 . ? C248 H24I 0.98 . ? C249 C250 1.39 . ? C249 C254 1.39 . ? C250 C251 1.39 . ? C250 H250 0.95 . ? C251 C252 1.39 . ? C251 H251 0.95 . ? C252 C253 1.39 . ? C252 C255 1.51(3) . ? C253 C254 1.39 . ? C253 H253 0.95 . ? C254 H254 0.95 . ? C255 C257 1.37(3) . ? C255 C258 1.53(3) . ? C255 C256 1.59(3) . ? C256 H25A 0.98 . ? C256 H25B 0.98 . ? C256 H25C 0.98 . ? C257 H25D 0.98 . ? C257 H25E 0.98 . ? C257 H25F 0.98 . ? C258 H25G 0.98 . ? C258 H25H 0.98 . ? C258 H25I 0.98 . ? N300 C306 1.247(18) . ? N300 C301 1.354(18) . ? C301 C302 1.39(2) . ? C301 C303 1.47(2) . ? C302 H302 0.95 . ? C303 C304 1.310(19) . ? C304 C305 1.305(18) . ? C304 H304 0.95 . ? C305 C306 1.43(2) . ? C305 H305 0.95 . ? C306 C307 1.55(2) . ? C307 N308 1.29(2) . ? C307 C312 1.45(2) . ? N308 C309 1.33(2) . ? C309 C310 1.35(2) . ? C309 H309 0.95 . ? C310 C311 1.40(2) . ? C310 C313 1.44(2) . ? C311 C312 1.43(2) . ? C311 H311 0.95 . ? C312 H312 0.95 . ? C313 N314 1.42 . ? C313 C317 1.42 . ? N314 N315 1.42 . ? N315 N316 1.42 . ? N316 C317 1.42 . ? N316 C318 1.60(3) . ? C317 H317 0.95 . ? C318 C319 1.46(3) . ? C318 H31A 0.99 . ? C318 H31B 0.99 . ? C319 C320 1.45(3) . ? C319 H31C 0.99 . ? C319 H31D 0.99 . ? C320 O321 1.36(3) . ? C320 H32A 0.99 . ? C320 H32B 0.99 . ? O321 C322 1.427(5) . ? C322 C323 1.39 . ? C322 C327 1.39 . ? C323 C324 1.39 . ? C323 H323 0.95 . ? C324 C325 1.39 . ? C324 H324 0.95 . ? C325 C326 1.39 . ? C325 C328 1.59(2) . ? C326 C327 1.39 . ? C326 H326 0.95 . ? C327 H327 0.95 . ? C328 C349 1.49(2) . ? C328 C339 1.53(2) . ? C328 C329 1.56(2) . ? C329 C330 1.39 . ? C329 C334 1.39 . ? C330 C331 1.39 . ? C330 H330 0.95 . ? C331 C332 1.39 . ? C331 H331 0.95 . ? C332 C333 1.39 . ? C332 C335 1.61(4) . ? C333 C334 1.39 . ? C333 H333 0.95 . ? C334 H334 0.95 . ? C335 C338 1.62(5) . ? C335 C337 1.64(4) . ? C335 C336 1.64(4) . ? C336 H33A 0.98 . ? C336 H33B 0.98 . ? C336 H33C 0.98 . ? C337 H33D 0.98 . ? C337 H33E 0.98 . ? C337 H33F 0.98 . ? C338 H33G 0.98 . ? C338 H33H 0.98 . ? C338 H33I 0.98 . ? C339 C340 1.39 . ? C339 C344 1.39 . ? C340 C341 1.39 . ? C340 H340 0.95 . ? C341 C342 1.39 . ? C341 H341 0.95 . ? C342 C343 1.39 . ? C342 C345 1.58(2) . ? C343 C344 1.39 . ? C343 H343 0.95 . ? C344 H344 0.95 . ? C345 C346 1.54(3) . ? C345 C348 1.62(3) . ? C345 C347 1.64(3) . ? C346 H34A 0.98 . ? C346 H34B 0.98 . ? C346 H34C 0.98 . ? C347 H34D 0.98 . ? C347 H34E 0.98 . ? C347 H34F 0.98 . ? C348 H34G 0.98 . ? C348 H34H 0.98 . ? C348 H34I 0.98 . ? C349 C350 1.39 . ? C349 C354 1.39 . ? C350 C351 1.39 . ? C350 H350 0.95 . ? C351 C352 1.39 . ? C351 H351 0.95 . ? C352 C353 1.39 . ? C352 C355 1.636(19) . ? C353 C354 1.39 . ? C353 H353 0.95 . ? C354 H354 0.95 . ? C355 C357 1.52(2) . ? C355 C356 1.54(2) . ? C355 C358 1.60(2) . ? C356 H35A 0.98 . ? C356 H35B 0.98 . ? C356 H35C 0.98 . ? C357 H35D 0.98 . ? C357 H35E 0.98 . ? C357 H35F 0.98 . ? C358 H35G 0.98 . ? C358 H35H 0.98 . ? C358 H35I 0.98 . ? 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 N39 Cu1 N208 104.9(6) . . ? N39 Cu1 N30 85.7(6) . . ? N208 Cu1 N30 134.2(5) . . ? N39 Cu1 N200 142.9(5) . . ? N208 Cu1 N200 84.3(6) . . ? N30 Cu1 N200 113.8(7) . . ? N308 Cu2 N124 136.9(6) . . ? N308 Cu2 N91 109.8(6) . . ? N124 Cu2 N91 80.5(6) . . ? N308 Cu2 N300 81.6(7) . . ? N124 Cu2 N300 121.2(7) . . ? N91 Cu2 N300 135.1(5) . . ? N70 Zn1 N60 170.1(5) . . ? N70 Zn1 N56 91.0(6) . . ? N60 Zn1 N56 86.8(6) . . ? N70 Zn1 N66 90.3(7) . . ? N60 Zn1 N66 90.6(7) . . ? N56 Zn1 N66 171.9(5) . . ? N70 Zn1 O1 93.8(5) . . ? N60 Zn1 O1 96.0(5) . . ? N56 Zn1 O1 93.9(4) . . ? N66 Zn1 O1 94.0(5) . . ? F1 P1 F4 92.2(11) . . ? F1 P1 F3 91.4(11) . . ? F4 P1 F3 90.0(3) . . ? F1 P1 F6 86.5(3) . . ? F4 P1 F6 178.7(13) . . ? F3 P1 F6 90.0(3) . . ? F1 P1 F5 86.4(3) . . ? F4 P1 F5 90.0(3) . . ? F3 P1 F5 177.8(12) . . ? F6 P1 F5 89.9(3) . . ? F1 P1 F2 177.0(12) . . ? F4 P1 F2 86.2(3) . . ? F3 P1 F2 86.0(3) . . ? F6 P1 F2 95.0(11) . . ? F5 P1 F2 96.2(12) . . ? F12 P2 F8 168(2) . . ? F12 P2 F11 99.4(16) . . ? F8 P2 F11 93(2) . . ? F12 P2 F9 92(2) . . ? F8 P2 F9 88.9(16) . . ? F11 P2 F9 90.1(16) . . ? F12 P2 F10 90.2(16) . . ? F8 P2 F10 87.1(18) . . ? F11 P2 F10 96.6(17) . . ? F9 P2 F10 172.4(18) . . ? F12 P2 F7 82.4(15) . . ? F8 P2 F7 85.4(16) . . ? F11 P2 F7 175.2(19) . . ? F9 P2 F7 85.4(14) . . ? F10 P2 F7 87.8(14) . . ? C6 C1 C2 122.1(17) . . ? C6 C1 C40 110.5(19) . . ? C2 C1 C40 127(2) . . ? C1 C2 C3 121.8(19) . . ? C1 C2 H2 119.1 . . ? C3 C2 H2 119.1 . . ? C2 C3 C4 114.7(18) . . ? C2 C3 H3 122.7 . . ? C4 C3 H3 122.7 . . ? O7 C4 C3 116(2) . . ? O7 C4 C5 121(3) . . ? C3 C4 C5 121.9(16) . . ? C6 C5 C4 118(2) . . ? C6 C5 H5 121.2 . . ? C4 C5 H5 121.2 . . ? C5 C6 C1 121(2) . . ? C5 C6 H6 119.3 . . ? C1 C6 H6 119.3 . . ? C4 O7 C8 114(2) . . ? O7 C8 C9 121.5(19) . . ? O7 C8 H8A 107 . . ? C9 C8 H8A 107 . . ? O7 C8 H8B 107 . . ? C9 C8 H8B 107 . . ? H8A C8 H8B 106.7 . . ? O10 C9 C8 91(2) . . ? O10 C9 H9A 113.5 . . ? C8 C9 H9A 113.5 . . ? O10 C9 H9B 113.5 . . ? C8 C9 H9B 113.5 . . ? H9A C9 H9B 110.8 . . ? C11 O10 C9 115.2(6) . . ? O10 C11 C12 167(5) . . ? O10 C11 H11A 94 . . ? C12 C11 H11A 94 . . ? O10 C11 H11B 94 . . ? C12 C11 H11B 94 . . ? H11A C11 H11B 103.1 . . ? O13 C12 C11 88(2) . . ? O13 C12 H12A 113.9 . . ? C11 C12 H12A 113.9 . . ? O13 C12 H12B 113.9 . . ? C11 C12 H12B 113.9 . . ? H12A C12 H12B 111.1 . . ? C14 O13 C12 115.5(6) . . ? O13 C14 C15 109.9(5) . . ? O13 C14 H14A 109.7 . . ? C15 C14 H14A 109.7 . . ? O13 C14 H14B 109.7 . . ? C15 C14 H14B 109.7 . . ? H14A C14 H14B 108.2 . . ? O16 C15 C14 110.2(5) . . ? O16 C15 H15A 109.6 . . ? C14 C15 H15A 109.6 . . ? O16 C15 H15B 109.6 . . ? C14 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C15 O16 C17 116.0(6) . . ? O16 C17 C18 109.4(5) . . ? O16 C17 H17A 109.8 . . ? C18 C17 H17A 109.8 . . ? O16 C17 H17B 109.8 . . ? C18 C17 H17B 109.8 . . ? H17A C17 H17B 108.2 . . ? O19 C18 C17 110.0(5) . . ? O19 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? O19 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? C18 O19 C20 105.6(18) . . ? O19 C20 C21 112.6(18) . . ? O19 C20 H20A 109.1 . . ? C21 C20 H20A 109.1 . . ? O19 C20 H20B 109.1 . . ? C21 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? O22 C21 C20 87.5(16) . . ? O22 C21 H21A 114.1 . . ? C20 C21 H21A 114.1 . . ? O22 C21 H21B 114.1 . . ? C20 C21 H21B 114.1 . . ? H21A C21 H21B 111.3 . . ? C23 O22 C21 113.3(19) . . ? C28 C23 O22 115(2) . . ? C28 C23 C24 119.7(16) . . ? O22 C23 C24 125(2) . . ? C25 C24 C23 115.9(19) . . ? C25 C24 H24 122.1 . . ? C23 C24 H24 122.1 . . ? C24 C25 C26 125(2) . . ? C24 C25 H25 117.6 . . ? C26 C25 H25 117.6 . . ? C27 C26 C25 116(2) . . ? C27 C26 C29 121(2) . . ? C25 C26 C29 123(2) . . ? C28 C27 C26 122(2) . . ? C28 C27 H27 118.8 . . ? C26 C27 H27 118.8 . . ? C27 C28 C23 121.2(19) . . ? C27 C28 H28 119.4 . . ? C23 C28 H28 119.4 . . ? N30 C29 C34 123(2) . . ? N30 C29 C26 116(2) . . ? C34 C29 C26 121(2) . . ? C29 N30 C31 117.8(19) . . ? C29 N30 Cu1 134.0(16) . . ? C31 N30 Cu1 107.5(13) . . ? N30 C31 C32 121.7(19) . . ? N30 C31 C38 120.4(18) . . ? C32 C31 C38 118(2) . . ? C33 C32 C31 121(2) . . ? C33 C32 C35 119.4(19) . . ? C31 C32 C35 119(2) . . ? C32 C33 C34 113.6(17) . . ? C32 C33 H33 123.2 . . ? C34 C33 H33 123.2 . . ? C29 C34 C33 121.9(17) . . ? C29 C34 H34 119.1 . . ? C33 C34 H34 119.1 . . ? N44 C35 C36 126.5(18) . . ? N44 C35 C32 115(2) . . ? C36 C35 C32 119(2) . . ? N43 C36 C35 123.0(18) . . ? N43 C36 C37 112(2) . . ? C35 C36 C37 125(2) . . ? C42 C37 C36 128(2) . . ? C42 C37 C38 114.7(19) . . ? C36 C37 C38 117(2) . . ? N39 C38 C37 126.1(18) . . ? N39 C38 C31 111.1(18) . . ? C37 C38 C31 122(2) . . ? C40 N39 C38 115.1(16) . . ? C40 N39 Cu1 130.0(12) . . ? C38 N39 Cu1 114.0(13) . . ? N39 C40 C1 121.1(18) . . ? N39 C40 C41 122.9(18) . . ? C1 C40 C41 115.5(19) . . ? C42 C41 C40 117.6(18) . . ? C42 C41 H41 121.2 . . ? C40 C41 H41 121.2 . . ? C37 C42 C41 122.1(18) . . ? C37 C42 H42 119 . . ? C41 C42 H42 119 . . ? C36 N43 C45 117.4(17) . . ? C35 N44 C46 113.9(17) . . ? C47 C45 N43 120(2) . . ? C47 C45 C46 124.4(19) . . ? N43 C45 C46 115.3(18) . . ? C48 C46 N44 119(2) . . ? C48 C46 C45 117.3(19) . . ? N44 C46 C45 123.4(19) . . ? C45 C47 C49 112.4(19) . . ? C45 C47 H47 123.8 . . ? C49 C47 H47 123.8 . . ? C50 C48 C46 124(2) . . ? C50 C48 H48 118 . . ? C46 C48 H48 118 . . ? C50 C49 N51 126.2(19) . . ? C50 C49 C47 126.7(19) . . ? N51 C49 C47 107(2) . . ? C48 C50 N52 131(2) . . ? C48 C50 C49 115.2(19) . . ? N52 C50 C49 113.8(19) . . ? C54 N51 C49 110.8(16) . . ? C53 N52 C50 123.6(17) . . ? N52 C53 C54 122.4(19) . . ? N52 C53 C57 129(2) . . ? C54 C53 C57 108.0(19) . . ? N51 C54 C53 122.8(18) . . ? N51 C54 C55 129(2) . . ? C53 C54 C55 107.7(19) . . ? N56 C55 C74 137.1(18) . . ? N56 C55 C54 103.9(16) . . ? C74 C55 C54 119(2) . . ? C55 N56 C57 115.8(16) . . ? C55 N56 Zn1 118.4(13) . . ? C57 N56 Zn1 125.5(12) . . ? C58 C57 N56 124.6(18) . . ? C58 C57 C53 131(2) . . ? N56 C57 C53 104.6(18) . . ? C57 C58 C129 116.4(17) . . ? C57 C58 C59 125.9(18) . . ? C129 C58 C59 117.7(17) . . ? N60 C59 C58 126(2) . . ? N60 C59 C63 115.8(18) . . ? C58 C59 C63 118.2(19) . . ? C59 N60 C61 105.9(17) . . ? C59 N60 Zn1 129.5(14) . . ? C61 N60 Zn1 123.8(14) . . ? C64 C61 N60 125.0(19) . . ? C64 C61 C62 126.8(18) . . ? N60 C61 C62 108.2(17) . . ? C63 C62 C61 109.2(18) . . ? C63 C62 H62 125.4 . . ? C61 C62 H62 125.4 . . ? C62 C63 C59 100.8(17) . . ? C62 C63 H63 129.6 . . ? C59 C63 H63 129.6 . . ? C61 C64 C65 130.0(18) . . ? C61 C64 C143 111.5(16) . . ? C65 C64 C143 118.3(17) . . ? N66 C65 C64 126(2) . . ? N66 C65 C76 107(2) . . ? C64 C65 C76 127(2) . . ? C65 N66 C67 116(2) . . ? C65 N66 Zn1 124.3(16) . . ? C67 N66 Zn1 119.9(15) . . ? N66 C67 C68 137(2) . . ? N66 C67 C75 106.3(19) . . ? C68 C67 C75 117(2) . . ? C67 C68 C69 119(2) . . ? C67 C68 C157 127(2) . . ? C69 C68 C157 113(2) . . ? C68 C69 N70 130(2) . . ? C68 C69 C73 125(2) . . ? N70 C69 C73 105.2(18) . . ? C69 N70 C71 110.5(16) . . ? C69 N70 Zn1 123.3(13) . . ? C71 N70 Zn1 126.1(13) . . ? C74 C71 C72 127.9(19) . . ? C74 C71 N70 126.3(18) . . ? C72 C71 N70 105.6(18) . . ? C71 C72 C73 111.0(18) . . ? C71 C72 H72 124.5 . . ? C73 C72 H72 124.5 . . ? C72 C73 C69 107.6(18) . . ? C72 C73 H73 126.2 . . ? C69 C73 H73 126.2 . . ? C71 C74 C55 120.6(19) . . ? C71 C74 C171 115.2(18) . . ? C55 C74 C171 124.1(17) . . ? N78 C75 C76 125(2) . . ? N78 C75 C67 130(2) . . ? C76 C75 C67 105(2) . . ? N77 C76 C75 127(2) . . ? N77 C76 C65 126(2) . . ? C75 C76 C65 106(2) . . ? C76 N77 C80 110.7(18) . . ? C75 N78 C79 108.6(17) . . ? C80 C79 N78 126.0(19) . . ? C80 C79 C81 129.8(18) . 2_755 ? N78 C79 C81 104.1(19) . 2_755 ? N77 C80 C79 120.9(19) . . ? N77 C80 C82 125(2) . . ? C79 C80 C82 113(2) . . ? C83 C81 C79 108.3(17) . 2_755 ? C84 C82 C80 124(2) 2_755 . ? C84 C82 H82 118 2_755 . ? C80 C82 H82 118 . . ? N86 C83 C84 125(2) . . ? N86 C83 C81 114(2) . . ? C84 C83 C81 121(2) . . ? N85 C84 C82 116(2) . 2_755 ? N85 C84 C83 120.5(19) . . ? C82 C84 C83 123(2) 2_755 . ? C87 N85 C84 113.2(17) . . ? C88 N86 C83 108.9(19) . . ? N85 C87 C88 120.7(17) . . ? N85 C87 C126 117(2) . . ? C88 C87 C126 122(2) . . ? N86 C88 C87 130.0(19) . . ? N86 C88 C89 113(2) . . ? C87 C88 C89 116(2) . . ? C90 C89 C94 120 . . ? C90 C89 C88 119.3(14) . . ? C94 C89 C88 120.7(14) . . ? N91 C90 C89 120 . . ? N91 C90 C125 117.4(13) . . ? C89 C90 C125 122.4(13) . . ? C90 N91 C92 120 . . ? C90 N91 Cu2 111.1(9) . . ? C92 N91 Cu2 128.3(8) . . ? N91 C92 C93 120 . . ? N91 C92 C95 118.7(11) . . ? C93 C92 C95 121.2(11) . . ? C92 C93 C94 120 . . ? C92 C93 H93 120 . . ? C94 C93 H93 120 . . ? C93 C94 C89 120 . . ? C93 C94 H94 120 . . ? C89 C94 H94 120 . . ? C96 C95 C100 120 . . ? C96 C95 C92 120.2(11) . . ? C100 C95 C92 119.0(11) . . ? C97 C96 C95 120 . . ? C97 C96 H96 120 . . ? C95 C96 H96 120 . . ? C96 C97 C98 120 . . ? C96 C97 H97 120 . . ? C98 C97 H97 120 . . ? C99 C98 C97 120 . . ? C99 C98 O101 121.9(5) . . ? C97 C98 O101 118.0(5) . . ? C98 C99 C100 120 . . ? C98 C99 H99 120 . . ? C100 C99 H99 120 . . ? C99 C100 C95 120 . . ? C99 C100 H100 120 . . ? C95 C100 H100 120 . . ? C98 O101 C102 149.1(18) . . ? O101 C102 C103 115(2) . . ? O101 C102 H10A 108.6 . . ? C103 C102 H10A 108.6 . . ? O101 C102 H10B 108.6 . . ? C103 C102 H10B 108.6 . . ? H10A C102 H10B 107.6 . . ? O104 C103 C102 110.0(5) . . ? O104 C103 H10C 109.7 . . ? C102 C103 H10C 109.7 . . ? O104 C103 H10D 109.7 . . ? C102 C103 H10D 109.7 . . ? H10C C103 H10D 108.2 . . ? C103 O104 C105 126(2) . . ? O104 C105 C106 92.5(19) . . ? O104 C105 H10E 113.2 . . ? C106 C105 H10E 113.2 . . ? O104 C105 H10F 113.2 . . ? C106 C105 H10F 113.2 . . ? H10E C105 H10F 110.6 . . ? O107 C106 C105 116(2) . . ? O107 C106 H10G 108.3 . . ? C105 C106 H10G 108.3 . . ? O107 C106 H10H 108.3 . . ? C105 C106 H10H 108.3 . . ? H10G C106 H10H 107.4 . . ? C106 O107 C108 115.3(6) . . ? O107 C108 C109 102(2) . . ? O107 C108 H10I 111.4 . . ? C109 C108 H10I 111.4 . . ? O107 C108 H10J 111.4 . . ? C109 C108 H10J 111.4 . . ? H10I C108 H10J 109.2 . . ? O110 C109 C108 109.7(5) . . ? O110 C109 H10K 109.7 . . ? C108 C109 H10K 109.7 . . ? O110 C109 H10L 109.7 . . ? C108 C109 H10L 109.7 . . ? H10K C109 H10L 108.2 . . ? C109 O110 C111 115.4(6) . . ? O110 C111 C112 109.9(5) . . ? O110 C111 H11C 109.7 . . ? C112 C111 H11C 109.7 . . ? O110 C111 H11D 109.7 . . ? C112 C111 H11D 109.7 . . ? H11C C111 H11D 108.2 . . ? O113 C112 C111 109.8(5) . . ? O113 C112 H11E 109.7 . . ? C111 C112 H11E 109.7 . . ? O113 C112 H11F 109.7 . . ? C111 C112 H11F 109.7 . . ? H11E C112 H11F 108.2 . . ? C114 O113 C112 115.4(6) . . ? O113 C114 C115 92.1(16) . . ? O113 C114 H11G 113.3 . . ? C115 C114 H11G 113.3 . . ? O113 C114 H11H 113.3 . . ? C115 C114 H11H 113.3 . . ? H11G C114 H11H 110.6 . . ? O116 C115 C114 109.5(18) . . ? O116 C115 H11I 109.8 . . ? C114 C115 H11I 109.8 . . ? O116 C115 H11J 109.8 . . ? C114 C115 H11J 109.8 . . ? H11I C115 H11J 108.2 . . ? C117 O116 C115 110.6(16) . . ? C118 C117 C122 120 . . ? C118 C117 O116 124.7(14) . . ? C122 C117 O116 115.1(14) . . ? C119 C118 C117 120 . . ? C119 C118 H118 120 . . ? C117 C118 H118 120 . . ? C118 C119 C120 120 . . ? C118 C119 H119 120 . . ? C120 C119 H119 120 . . ? C121 C120 C119 120 . . ? C121 C120 C123 115.9(15) . . ? C119 C120 C123 123.5(14) . . ? C120 C121 C122 120 . . ? C120 C121 H121 120 . . ? C122 C121 H121 120 . . ? C121 C122 C117 120 . . ? C121 C122 H122 120 . . ? C117 C122 H122 120 . . ? N124 C123 C120 123.8(19) . . ? N124 C123 C128 123.8(18) . . ? C120 C123 C128 112(2) . . ? C125 N124 C123 118.6(17) . . ? C125 N124 Cu2 116.3(15) . . ? C123 N124 Cu2 125.1(13) . . ? N124 C125 C126 128.2(18) . . ? N124 C125 C90 114.5(19) . . ? C126 C125 C90 116.6(17) . . ? C125 C126 C87 122(2) . . ? C125 C126 C127 113.8(18) . . ? C87 C126 C127 124(2) . . ? C126 C127 C128 121.7(18) . . ? C126 C127 H127 119.1 . . ? C128 C127 H127 119.1 . . ? C123 C128 C127 113.4(18) . . ? C123 C128 H128 123.3 . . ? C127 C128 H128 123.3 . . ? C130 C129 C134 120 . . ? C130 C129 C58 117.4(16) . . ? C134 C129 C58 122.6(16) . . ? C131 C130 C129 120 . . ? C131 C130 H130 120 . . ? C129 C130 H130 120 . . ? C130 C131 C132 120 . . ? C130 C131 C135 123.6(16) . . ? C132 C131 C135 116.1(16) . . ? C133 C132 C131 120 . . ? C133 C132 H132 120 . . ? C131 C132 H132 120 . . ? C132 C133 C134 120 . . ? C132 C133 C139 122.7(15) . . ? C134 C133 C139 117.3(15) . . ? C133 C134 C129 120 . . ? C133 C134 H134 120 . . ? C129 C134 H134 120 . . ? C131 C135 C138 114.1(15) . . ? C131 C135 C136 106.9(15) . . ? C138 C135 C136 108.1(19) . . ? C131 C135 C137 108.4(15) . . ? C138 C135 C137 109.6(5) . . ? C136 C135 C137 109.7(4) . . ? C135 C136 H13A 109.5 . . ? C135 C136 H13B 109.5 . . ? H13A C136 H13B 109.5 . . ? C135 C136 H13C 109.5 . . ? H13A C136 H13C 109.5 . . ? H13B C136 H13C 109.5 . . ? C135 C137 H13D 109.5 . . ? C135 C137 H13E 109.5 . . ? H13D C137 H13E 109.5 . . ? C135 C137 H13F 109.5 . . ? H13D C137 H13F 109.5 . . ? H13E C137 H13F 109.5 . . ? C135 C138 H13G 109.5 . . ? C135 C138 H13H 109.5 . . ? H13G C138 H13H 109.5 . . ? C135 C138 H13I 109.5 . . ? H13G C138 H13I 109.5 . . ? H13H C138 H13I 109.5 . . ? C141 C139 C140 110.2(5) . . ? C141 C139 C142 110.3(5) . . ? C140 C139 C142 110.2(5) . . ? C141 C139 C133 112.0(14) . . ? C140 C139 C133 102.1(12) . . ? C142 C139 C133 111.7(12) . . ? C139 C140 H14C 109.5 . . ? C139 C140 H14D 109.5 . . ? H14C C140 H14D 109.5 . . ? C139 C140 H14E 109.5 . . ? H14C C140 H14E 109.5 . . ? H14D C140 H14E 109.5 . . ? C139 C141 H14F 109.5 . . ? C139 C141 H14G 109.5 . . ? H14F C141 H14G 109.5 . . ? C139 C141 H14H 109.5 . . ? H14F C141 H14H 109.5 . . ? H14G C141 H14H 109.5 . . ? C139 C142 H14I 109.5 . . ? C139 C142 H14J 109.5 . . ? H14I C142 H14J 109.5 . . ? C139 C142 H14K 109.5 . . ? H14I C142 H14K 109.5 . . ? H14J C142 H14K 109.5 . . ? C144 C143 C148 120 . . ? C144 C143 C64 118.6(12) . . ? C148 C143 C64 121.4(12) . . ? C143 C144 C145 120 . . ? C143 C144 H144 120 . . ? C145 C144 H144 120 . . ? C146 C145 C144 120 . . ? C146 C145 C149 113.1(14) . . ? C144 C145 C149 126.9(14) . . ? C145 C146 C147 120 . . ? C145 C146 H146 120 . . ? C147 C146 H146 120 . . ? C148 C147 C146 120 . . ? C148 C147 C153 116.7(13) . . ? C146 C147 C153 122.9(13) . . ? C147 C148 C143 120 . . ? C147 C148 H148 120 . . ? C143 C148 H148 120 . . ? C145 C149 C151 101.5(15) . . ? C145 C149 C152 122.5(15) . . ? C151 C149 C152 110.1(4) . . ? C145 C149 C150 101.6(16) . . ? C151 C149 C150 110.2(4) . . ? C152 C149 C150 110.1(4) . . ? C149 C150 H15C 109.5 . . ? C149 C150 H15D 109.5 . . ? H15C C150 H15D 109.5 . . ? C149 C150 H15E 109.5 . . ? H15C C150 H15E 109.5 . . ? H15D C150 H15E 109.5 . . ? C149 C151 H15F 109.5 . . ? C149 C151 H15G 109.5 . . ? H15F C151 H15G 109.5 . . ? C149 C151 H15H 109.5 . . ? H15F C151 H15H 109.5 . . ? H15G C151 H15H 109.5 . . ? C149 C152 H15I 109.5 . . ? C149 C152 H15J 109.5 . . ? H15I C152 H15J 109.5 . . ? C149 C152 H15K 109.5 . . ? H15I C152 H15K 109.5 . . ? H15J C152 H15K 109.5 . . ? C156 C153 C155 109.9(5) . . ? C156 C153 C154 110.1(5) . . ? C155 C153 C154 110.0(5) . . ? C156 C153 C147 105.0(14) . . ? C155 C153 C147 103.4(13) . . ? C154 C153 C147 118.1(13) . . ? C153 C154 H15L 109.5 . . ? C153 C154 H15M 109.5 . . ? H15L C154 H15M 109.5 . . ? C153 C154 H15N 109.5 . . ? H15L C154 H15N 109.5 . . ? H15M C154 H15N 109.5 . . ? C153 C155 H15O 109.5 . . ? C153 C155 H15P 109.5 . . ? H15O C155 H15P 109.5 . . ? C153 C155 H15Q 109.5 . . ? H15O C155 H15Q 109.5 . . ? H15P C155 H15Q 109.5 . . ? C153 C156 H15R 109.5 . . ? C153 C156 H15S 109.5 . . ? H15R C156 H15S 109.5 . . ? C153 C156 H15T 109.5 . . ? H15R C156 H15T 109.5 . . ? H15S C156 H15T 109.5 . . ? C158 C157 C162 120 . . ? C158 C157 C68 122.5(16) . . ? C162 C157 C68 117.3(16) . . ? C159 C158 C157 120 . . ? C159 C158 H158 120 . . ? C157 C158 H158 120 . . ? C160 C159 C158 120 . . ? C160 C159 C163 119.8(16) . . ? C158 C159 C163 120.1(16) . . ? C159 C160 C161 120 . . ? C159 C160 H160 120 . . ? C161 C160 H160 120 . . ? C162 C161 C160 120 . . ? C162 C161 C167 118.8(15) . . ? C160 C161 C167 121.0(15) . . ? C161 C162 C157 120 . . ? C161 C162 H162 120 . . ? C157 C162 H162 120 . . ? C159 C163 C164 112.4(16) . . ? C159 C163 C165 107.5(13) . . ? C164 C163 C165 109.7(5) . . ? C159 C163 C166 107.8(16) . . ? C164 C163 C166 109.9(5) . . ? C165 C163 C166 109.4(5) . . ? C163 C164 H16A 109.5 . . ? C163 C164 H16B 109.5 . . ? H16A C164 H16B 109.5 . . ? C163 C164 H16C 109.5 . . ? H16A C164 H16C 109.5 . . ? H16B C164 H16C 109.5 . . ? C163 C165 H16D 109.5 . . ? C163 C165 H16E 109.5 . . ? H16D C165 H16E 109.5 . . ? C163 C165 H16F 109.5 . . ? H16D C165 H16F 109.5 . . ? H16E C165 H16F 109.5 . . ? C163 C166 H16G 109.5 . . ? C163 C166 H16H 109.5 . . ? H16G C166 H16H 109.5 . . ? C163 C166 H16I 109.5 . . ? H16G C166 H16I 109.5 . . ? H16H C166 H16I 109.5 . . ? C169 C167 C168 110.3(5) . . ? C169 C167 C170 110.2(5) . . ? C168 C167 C170 110.0(5) . . ? C169 C167 C161 108.9(11) . . ? C168 C167 C161 106.2(13) . . ? C170 C167 C161 111.1(12) . . ? C167 C168 H16J 109.5 . . ? C167 C168 H16K 109.5 . . ? H16J C168 H16K 109.5 . . ? C167 C168 H16L 109.5 . . ? H16J C168 H16L 109.5 . . ? H16K C168 H16L 109.5 . . ? C167 C169 H16M 109.5 . . ? C167 C169 H16N 109.5 . . ? H16M C169 H16N 109.5 . . ? C167 C169 H16O 109.5 . . ? H16M C169 H16O 109.5 . . ? H16N C169 H16O 109.5 . . ? C167 C170 H17C 109.5 . . ? C167 C170 H17D 109.5 . . ? H17C C170 H17D 109.5 . . ? C167 C170 H17E 109.5 . . ? H17C C170 H17E 109.5 . . ? H17D C170 H17E 109.5 . . ? C172 C171 C176 120 . . ? C172 C171 C74 121.1(12) . . ? C176 C171 C74 118.9(12) . . ? C173 C172 C171 120 . . ? C173 C172 H172 120 . . ? C171 C172 H172 120 . . ? C172 C173 C174 120 . . ? C172 C173 C177 120.1(12) . . ? C174 C173 C177 119.9(12) . . ? C173 C174 C175 120 . . ? C173 C174 H174 120 . . ? C175 C174 H174 120 . . ? C176 C175 C174 120 . . ? C176 C175 C181 125.5(15) . . ? C174 C175 C181 114.2(15) . . ? C175 C176 C171 120 . . ? C175 C176 H176 120 . . ? C171 C176 H176 120 . . ? C173 C177 C178 112.7(15) . . ? C173 C177 C180 112.8(15) . . ? C178 C177 C180 106(2) . . ? C173 C177 C179 105.6(17) . . ? C178 C177 C179 109.9(5) . . ? C180 C177 C179 109.9(4) . . ? C177 C178 H17F 109.5 . . ? C177 C178 H17G 109.5 . . ? H17F C178 H17G 109.5 . . ? C177 C178 H17H 109.5 . . ? H17F C178 H17H 109.5 . . ? H17G C178 H17H 109.5 . . ? C177 C179 H17I 109.5 . . ? C177 C179 H17J 109.5 . . ? H17I C179 H17J 109.5 . . ? C177 C179 H17K 109.5 . . ? H17I C179 H17K 109.5 . . ? H17J C179 H17K 109.5 . . ? C177 C180 H18C 109.5 . . ? C177 C180 H18D 109.5 . . ? H18C C180 H18D 109.5 . . ? C177 C180 H18E 109.5 . . ? H18C C180 H18E 109.5 . . ? H18D C180 H18E 109.5 . . ? C184 C181 C183 111(2) . . ? C184 C181 C182 102(2) . . ? C183 C181 C182 112(2) . . ? C184 C181 C175 107.8(19) . . ? C183 C181 C175 113.1(19) . . ? C182 C181 C175 109.8(19) . . ? C181 C182 H18F 109.5 . . ? C181 C182 H18G 109.5 . . ? H18F C182 H18G 109.5 . . ? C181 C182 H18H 109.5 . . ? H18F C182 H18H 109.5 . . ? H18G C182 H18H 109.5 . . ? C181 C183 H18I 109.5 . . ? C181 C183 H18J 109.5 . . ? H18I C183 H18J 109.5 . . ? C181 C183 H18K 109.5 . . ? H18I C183 H18K 109.5 . . ? H18J C183 H18K 109.5 . . ? C181 C184 H18L 109.5 . . ? C181 C184 H18M 109.5 . . ? H18L C184 H18M 109.5 . . ? C181 C184 H18N 109.5 . . ? H18L C184 H18N 109.5 . . ? H18M C184 H18N 109.5 . . ? C201 N200 C206 118(2) . . ? C201 N200 Cu1 130.8(15) . . ? C206 N200 Cu1 109.4(16) . . ? N200 C201 C203 127(2) . . ? N200 C201 C202 111(2) . . ? C203 C201 C202 122(2) . . ? C302 C202 C201 113.4(19) . . ? C302 C202 H202 123.3 . . ? C201 C202 H202 123.3 . . ? C201 C203 C303 125(2) . . ? C201 C203 C204 115(2) . . ? C303 C203 C204 120(2) . . ? C205 C204 C203 120(2) . . ? C205 C204 H204 119.9 . . ? C203 C204 H204 119.9 . . ? C204 C205 C206 115(2) . . ? C204 C205 H205 122.4 . . ? C206 C205 H205 122.4 . . ? N200 C206 C205 124(2) . . ? N200 C206 C207 119(2) . . ? C205 C206 C207 117(3) . . ? N208 C207 C206 118(2) . . ? N208 C207 C212 118.4(19) . . ? C206 C207 C212 123(2) . . ? C209 N208 C207 124.3(17) . . ? C209 N208 Cu1 126.3(13) . . ? C207 N208 Cu1 108.5(12) . . ? N208 C209 C210 118.7(19) . . ? N208 C209 H209 120.6 . . ? C210 C209 H209 120.6 . . ? C209 C210 C211 123.8(18) . . ? C209 C210 C213 121(2) . . ? C211 C210 C213 115(2) . . ? C210 C211 C212 117.4(17) . . ? C210 C211 H211 121.3 . . ? C212 C211 H211 121.3 . . ? C211 C212 C207 117.2(18) . . ? C211 C212 H212 121.4 . . ? C207 C212 H212 121.4 . . ? C217 C213 N214 108 . . ? C217 C213 C210 125.3(17) . . ? N214 C213 C210 126.4(17) . . ? N215 N214 C213 108 . . ? N214 N215 N216 108 . . ? C217 N216 N215 108 . . ? C217 N216 C218 135.4(16) . . ? N215 N216 C218 116.5(16) . . ? C213 C217 N216 108 . . ? C213 C217 H217 126 . . ? N216 C217 H217 126 . . ? N216 C218 C219 109.7(19) . . ? N216 C218 H21C 109.7 . . ? C219 C218 H21C 109.7 . . ? N216 C218 H21D 109.7 . . ? C219 C218 H21D 109.7 . . ? H21C C218 H21D 108.2 . . ? C218 C219 C220 107(2) . . ? C218 C219 H21E 110.4 . . ? C220 C219 H21E 110.4 . . ? C218 C219 H21F 110.4 . . ? C220 C219 H21F 110.4 . . ? H21E C219 H21F 108.6 . . ? O221 C220 C219 101.2(18) . . ? O221 C220 H22A 111.5 . . ? C219 C220 H22A 111.5 . . ? O221 C220 H22B 111.5 . . ? C219 C220 H22B 111.5 . . ? H22A C220 H22B 109.3 . . ? C222 O221 C220 112.3(17) . . ? C223 C222 C227 120 . . ? C223 C222 O221 113.1(16) . . ? C227 C222 O221 126.8(16) . . ? C224 C223 C222 120 . . ? C224 C223 H223 120 . . ? C222 C223 H223 120 . . ? C225 C224 C223 120 . . ? C225 C224 H224 120 . . ? C223 C224 H224 120 . . ? C224 C225 C226 120 . . ? C224 C225 C228 115.9(15) . . ? C226 C225 C228 124.0(15) . . ? C227 C226 C225 120 . . ? C227 C226 H226 120 . . ? C225 C226 H226 120 . . ? C226 C227 C222 120 . . ? C226 C227 H227 120 . . ? C222 C227 H227 120 . . ? C239 C228 C249 118.9(15) . . ? C239 C228 C229 112.1(16) . . ? C249 C228 C229 104.3(15) . . ? C239 C228 C225 104.9(13) . . ? C249 C228 C225 105.4(14) . . ? C229 C228 C225 111.1(16) . . ? C234 C229 C230 122(2) . . ? C234 C229 C228 118(2) . . ? C230 C229 C228 120(2) . . ? C229 C230 C231 114(2) . . ? C229 C230 H230 122.9 . . ? C231 C230 H230 122.9 . . ? C232 C231 C230 126(2) . . ? C232 C231 H231 117 . . ? C230 C231 H231 117 . . ? C231 C232 C233 117(2) . . ? C231 C232 C235 124(3) . . ? C233 C232 C235 118(3) . . ? C234 C233 C232 120(2) . . ? C234 C233 H233 119.9 . . ? C232 C233 H233 119.9 . . ? C229 C234 C233 120(2) . . ? C229 C234 H234 119.9 . . ? C233 C234 H234 119.9 . . ? C232 C235 C237 117(2) . . ? C232 C235 C238 111(2) . . ? C237 C235 C238 108(3) . . ? C232 C235 C236 115(3) . . ? C237 C235 C236 98(2) . . ? C238 C235 C236 107(2) . . ? C235 C236 H23A 109.5 . . ? C235 C236 H23B 109.5 . . ? H23A C236 H23B 109.5 . . ? C235 C236 H23C 109.5 . . ? H23A C236 H23C 109.5 . . ? H23B C236 H23C 109.5 . . ? C235 C237 H23D 109.5 . . ? C235 C237 H23E 109.5 . . ? H23D C237 H23E 109.5 . . ? C235 C237 H23F 109.5 . . ? H23D C237 H23F 109.5 . . ? H23E C237 H23F 109.5 . . ? C235 C238 H23G 109.5 . . ? C235 C238 H23H 109.5 . . ? H23G C238 H23H 109.5 . . ? C235 C238 H23I 109.5 . . ? H23G C238 H23I 109.5 . . ? H23H C238 H23I 109.5 . . ? C240 C239 C244 120 . . ? C240 C239 C228 123.3(14) . . ? C244 C239 C228 116.0(14) . . ? C241 C240 C239 120 . . ? C241 C240 H240 120 . . ? C239 C240 H240 120 . . ? C242 C241 C240 120 . . ? C242 C241 H241 120 . . ? C240 C241 H241 120 . . ? C243 C242 C241 120 . . ? C243 C242 C245 123.4(15) . . ? C241 C242 C245 116.4(15) . . ? C242 C243 C244 120 . . ? C242 C243 H243 120 . . ? C244 C243 H243 120 . . ? C243 C244 C239 120 . . ? C243 C244 H244 120 . . ? C239 C244 H244 120 . . ? C247 C245 C248 111(2) . . ? C247 C245 C246 111.2(19) . . ? C248 C245 C246 106.4(18) . . ? C247 C245 C242 117.3(19) . . ? C248 C245 C242 108.8(17) . . ? C246 C245 C242 101.7(19) . . ? C245 C246 H24A 109.5 . . ? C245 C246 H24B 109.5 . . ? H24A C246 H24B 109.5 . . ? C245 C246 H24C 109.5 . . ? H24A C246 H24C 109.5 . . ? H24B C246 H24C 109.5 . . ? C245 C247 H24D 109.5 . . ? C245 C247 H24E 109.5 . . ? H24D C247 H24E 109.5 . . ? C245 C247 H24F 109.5 . . ? H24D C247 H24F 109.5 . . ? H24E C247 H24F 109.5 . . ? C245 C248 H24G 109.5 . . ? C245 C248 H24H 109.5 . . ? H24G C248 H24H 109.5 . . ? C245 C248 H24I 109.5 . . ? H24G C248 H24I 109.5 . . ? H24H C248 H24I 109.5 . . ? C250 C249 C254 120 . . ? C250 C249 C228 117.3(15) . . ? C254 C249 C228 122.7(15) . . ? C249 C250 C251 120 . . ? C249 C250 H250 120 . . ? C251 C250 H250 120 . . ? C250 C251 C252 120 . . ? C250 C251 H251 120 . . ? C252 C251 H251 120 . . ? C253 C252 C251 120 . . ? C253 C252 C255 121.1(19) . . ? C251 C252 C255 118.9(19) . . ? C252 C253 C254 120 . . ? C252 C253 H253 120 . . ? C254 C253 H253 120 . . ? C253 C254 C249 120 . . ? C253 C254 H254 120 . . ? C249 C254 H254 120 . . ? C257 C255 C252 122(3) . . ? C257 C255 C258 115(3) . . ? C252 C255 C258 102(2) . . ? C257 C255 C256 108(3) . . ? C252 C255 C256 112(3) . . ? C258 C255 C256 92(3) . . ? C255 C256 H25A 109.5 . . ? C255 C256 H25B 109.5 . . ? H25A C256 H25B 109.5 . . ? C255 C256 H25C 109.5 . . ? H25A C256 H25C 109.5 . . ? H25B C256 H25C 109.5 . . ? C255 C257 H25D 109.5 . . ? C255 C257 H25E 109.5 . . ? H25D C257 H25E 109.5 . . ? C255 C257 H25F 109.5 . . ? H25D C257 H25F 109.5 . . ? H25E C257 H25F 109.5 . . ? C255 C258 H25G 109.5 . . ? C255 C258 H25H 109.5 . . ? H25G C258 H25H 109.5 . . ? C255 C258 H25I 109.5 . . ? H25G C258 H25I 109.5 . . ? H25H C258 H25I 109.5 . . ? C306 N300 C301 122(2) . . ? C306 N300 Cu2 113.8(17) . . ? C301 N300 Cu2 124.2(15) . . ? N300 C301 C302 124(2) . . ? N300 C301 C303 116(2) . . ? C302 C301 C303 120(2) . . ? C202 C302 C301 127(2) . . ? C202 C302 H302 116.7 . . ? C301 C302 H302 116.7 . . ? C304 C303 C203 127(2) . . ? C304 C303 C301 120(2) . . ? C203 C303 C301 113(2) . . ? C305 C304 C303 120(2) . . ? C305 C304 H304 120 . . ? C303 C304 H304 120 . . ? C304 C305 C306 119(2) . . ? C304 C305 H305 120.3 . . ? C306 C305 H305 120.3 . . ? N300 C306 C305 122(2) . . ? N300 C306 C307 114(2) . . ? C305 C306 C307 124(2) . . ? N308 C307 C312 130(3) . . ? N308 C307 C306 115(2) . . ? C312 C307 C306 114(2) . . ? C307 N308 C309 113(2) . . ? C307 N308 Cu2 114.9(17) . . ? C309 N308 Cu2 130.9(16) . . ? N308 C309 C310 127(2) . . ? N308 C309 H309 116.6 . . ? C310 C309 H309 116.6 . . ? C309 C310 C311 119(2) . . ? C309 C310 C313 120(3) . . ? C311 C310 C313 121(3) . . ? C310 C311 C312 119(2) . . ? C310 C311 H311 120.4 . . ? C312 C311 H311 120.4 . . ? C311 C312 C307 112(2) . . ? C311 C312 H312 124 . . ? C307 C312 H312 124 . . ? N314 C313 C317 108 . . ? N314 C313 C310 127(2) . . ? C317 C313 C310 124(2) . . ? C313 N314 N315 108 . . ? N316 N315 N314 108 . . ? C317 N316 N315 108 . . ? C317 N316 C318 129(2) . . ? N315 N316 C318 122(2) . . ? N316 C317 C313 108 . . ? N316 C317 H317 126 . . ? C313 C317 H317 126 . . ? C319 C318 N316 100(2) . . ? C319 C318 H31A 111.8 . . ? N316 C318 H31A 111.8 . . ? C319 C318 H31B 111.8 . . ? N316 C318 H31B 111.8 . . ? H31A C318 H31B 109.5 . . ? C320 C319 C318 122(3) . . ? C320 C319 H31C 106.7 . . ? C318 C319 H31C 106.7 . . ? C320 C319 H31D 106.7 . . ? C318 C319 H31D 106.7 . . ? H31C C319 H31D 106.6 . . ? O321 C320 C319 110(3) . . ? O321 C320 H32A 109.7 . . ? C319 C320 H32A 109.7 . . ? O321 C320 H32B 109.7 . . ? C319 C320 H32B 109.7 . . ? H32A C320 H32B 108.2 . . ? C320 O321 C322 114(2) . . ? C323 C322 C327 120 . . ? C323 C322 O321 112.6(19) . . ? C327 C322 O321 125.3(19) . . ? C324 C323 C322 120 . . ? C324 C323 H323 120 . . ? C322 C323 H323 120 . . ? C325 C324 C323 120 . . ? C325 C324 H324 120 . . ? C323 C324 H324 120 . . ? C324 C325 C326 120 . . ? C324 C325 C328 117.1(17) . . ? C326 C325 C328 122.8(17) . . ? C327 C326 C325 120 . . ? C327 C326 H326 120 . . ? C325 C326 H326 120 . . ? C326 C327 C322 120 . . ? C326 C327 H327 120 . . ? C322 C327 H327 120 . . ? C349 C328 C339 107.6(16) . . ? C349 C328 C329 113.6(16) . . ? C339 C328 C329 113.8(18) . . ? C349 C328 C325 111.3(16) . . ? C339 C328 C325 110.6(16) . . ? C329 C328 C325 99.8(17) . . ? C330 C329 C334 120 . . ? C330 C329 C328 123(2) . . ? C334 C329 C328 117(2) . . ? C331 C330 C329 120 . . ? C331 C330 H330 120 . . ? C329 C330 H330 120 . . ? C330 C331 C332 120 . . ? C330 C331 H331 120 . . ? C332 C331 H331 120 . . ? C333 C332 C331 120 . . ? C333 C332 C335 109(3) . . ? C331 C332 C335 129(3) . . ? C334 C333 C332 120 . . ? C334 C333 H333 120 . . ? C332 C333 H333 120 . . ? C333 C334 C329 120 . . ? C333 C334 H334 120 . . ? C329 C334 H334 120 . . ? C332 C335 C338 130(3) . . ? C332 C335 C337 102(3) . . ? C338 C335 C337 115(4) . . ? C332 C335 C336 101(3) . . ? C338 C335 C336 109(4) . . ? C337 C335 C336 93(3) . . ? C335 C336 H33A 109.5 . . ? C335 C336 H33B 109.5 . . ? H33A C336 H33B 109.5 . . ? C335 C336 H33C 109.5 . . ? H33A C336 H33C 109.5 . . ? H33B C336 H33C 109.5 . . ? C335 C337 H33D 109.5 . . ? C335 C337 H33E 109.5 . . ? H33D C337 H33E 109.5 . . ? C335 C337 H33F 109.5 . . ? H33D C337 H33F 109.5 . . ? H33E C337 H33F 109.5 . . ? C335 C338 H33G 109.5 . . ? C335 C338 H33H 109.5 . . ? H33G C338 H33H 109.5 . . ? C335 C338 H33I 109.5 . . ? H33G C338 H33I 109.5 . . ? H33H C338 H33I 109.5 . . ? C340 C339 C344 120 . . ? C340 C339 C328 123.1(17) . . ? C344 C339 C328 116.9(17) . . ? C339 C340 C341 120 . . ? C339 C340 H340 120 . . ? C341 C340 H340 120 . . ? C340 C341 C342 120 . . ? C340 C341 H341 120 . . ? C342 C341 H341 120 . . ? C341 C342 C343 120 . . ? C341 C342 C345 120.1(17) . . ? C343 C342 C345 119.7(17) . . ? C342 C343 C344 120 . . ? C342 C343 H343 120 . . ? C344 C343 H343 120 . . ? C343 C344 C339 120 . . ? C343 C344 H344 120 . . ? C339 C344 H344 120 . . ? C346 C345 C342 115(2) . . ? C346 C345 C348 105(2) . . ? C342 C345 C348 104.3(19) . . ? C346 C345 C347 107(2) . . ? C342 C345 C347 115(2) . . ? C348 C345 C347 109(2) . . ? C345 C346 H34A 109.5 . . ? C345 C346 H34B 109.5 . . ? H34A C346 H34B 109.5 . . ? C345 C346 H34C 109.5 . . ? H34A C346 H34C 109.5 . . ? H34B C346 H34C 109.5 . . ? C345 C347 H34D 109.5 . . ? C345 C347 H34E 109.5 . . ? H34D C347 H34E 109.5 . . ? C345 C347 H34F 109.5 . . ? H34D C347 H34F 109.5 . . ? H34E C347 H34F 109.5 . . ? C345 C348 H34G 109.5 . . ? C345 C348 H34H 109.5 . . ? H34G C348 H34H 109.5 . . ? C345 C348 H34I 109.5 . . ? H34G C348 H34I 109.5 . . ? H34H C348 H34I 109.5 . . ? C350 C349 C354 120 . . ? C350 C349 C328 120.1(15) . . ? C354 C349 C328 119.9(15) . . ? C351 C350 C349 120 . . ? C351 C350 H350 120 . . ? C349 C350 H350 120 . . ? C352 C351 C350 120 . . ? C352 C351 H351 120 . . ? C350 C351 H351 120 . . ? C351 C352 C353 120 . . ? C351 C352 C355 117.1(15) . . ? C353 C352 C355 122.7(15) . . ? C354 C353 C352 120 . . ? C354 C353 H353 120 . . ? C352 C353 H353 120 . . ? C353 C354 C349 120 . . ? C353 C354 H354 120 . . ? C349 C354 H354 120 . . ? C357 C355 C356 103.0(18) . . ? C357 C355 C358 120(2) . . ? C356 C355 C358 109.8(17) . . ? C357 C355 C352 106.5(15) . . ? C356 C355 C352 115.4(18) . . ? C358 C355 C352 103.2(15) . . ? C355 C356 H35A 109.5 . . ? C355 C356 H35B 109.5 . . ? H35A C356 H35B 109.5 . . ? C355 C356 H35C 109.5 . . ? H35A C356 H35C 109.5 . . ? H35B C356 H35C 109.5 . . ? C355 C357 H35D 109.5 . . ? C355 C357 H35E 109.5 . . ? H35D C357 H35E 109.5 . . ? C355 C357 H35F 109.5 . . ? H35D C357 H35F 109.5 . . ? H35E C357 H35F 109.5 . . ? C355 C358 H35G 109.5 . . ? C355 C358 H35H 109.5 . . ? H35G C358 H35H 109.5 . . ? C355 C358 H35I 109.5 . . ? H35G C358 H35I 109.5 . . ? H35H C358 H35I 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -4(3) . . . . ? C40 C1 C2 C3 169.9(16) . . . . ? C1 C2 C3 C4 -2(3) . . . . ? C2 C3 C4 O7 178.4(16) . . . . ? C2 C3 C4 C5 8(3) . . . . ? O7 C4 C5 C6 -177.4(17) . . . . ? C3 C4 C5 C6 -8(3) . . . . ? C4 C5 C6 C1 1(3) . . . . ? C2 C1 C6 C5 5(3) . . . . ? C40 C1 C6 C5 -170.0(17) . . . . ? C3 C4 O7 C8 27(3) . . . . ? C5 C4 O7 C8 -163(2) . . . . ? C4 O7 C8 C9 135(2) . . . . ? O7 C8 C9 O10 40(3) . . . . ? C8 C9 O10 C11 -96(4) . . . . ? C9 O10 C11 C12 90(15) . . . . ? O10 C11 C12 O13 -144(14) . . . . ? C11 C12 O13 C14 -180(3) . . . . ? C12 O13 C14 C15 -168(4) . . . . ? O13 C14 C15 O16 136(3) . . . . ? C14 C15 O16 C17 75(3) . . . . ? C15 O16 C17 C18 -174.7(17) . . . . ? O16 C17 C18 O19 154(2) . . . . ? C17 C18 O19 C20 174.2(19) . . . . ? C18 O19 C20 C21 112(2) . . . . ? O19 C20 C21 O22 -88(2) . . . . ? C20 C21 O22 C23 164.5(14) . . . . ? C21 O22 C23 C28 -161(2) . . . . ? C21 O22 C23 C24 21(3) . . . . ? C28 C23 C24 C25 -3(3) . . . . ? O22 C23 C24 C25 174.9(17) . . . . ? C23 C24 C25 C26 3(3) . . . . ? C24 C25 C26 C27 -1(3) . . . . ? C24 C25 C26 C29 179.6(17) . . . . ? C25 C26 C27 C28 -1(3) . . . . ? C29 C26 C27 C28 178.3(17) . . . . ? C26 C27 C28 C23 1(3) . . . . ? O22 C23 C28 C27 -176.9(15) . . . . ? C24 C23 C28 C27 1(3) . . . . ? C27 C26 C29 N30 35(3) . . . . ? C25 C26 C29 N30 -144.8(19) . . . . ? C27 C26 C29 C34 -140.5(18) . . . . ? C25 C26 C29 C34 39(3) . . . . ? C34 C29 N30 C31 -2(3) . . . . ? C26 C29 N30 C31 -177.3(14) . . . . ? C34 C29 N30 Cu1 -170.8(11) . . . . ? C26 C29 N30 Cu1 13(3) . . . . ? N39 Cu1 N30 C29 170.9(19) . . . . ? N208 Cu1 N30 C29 -82(2) . . . . ? N200 Cu1 N30 C29 24(2) . . . . ? N39 Cu1 N30 C31 0.9(10) . . . . ? N208 Cu1 N30 C31 107.6(11) . . . . ? N200 Cu1 N30 C31 -146.4(10) . . . . ? C29 N30 C31 C32 7(2) . . . . ? Cu1 N30 C31 C32 178.7(12) . . . . ? C29 N30 C31 C38 -179.3(15) . . . . ? Cu1 N30 C31 C38 -7.4(16) . . . . ? N30 C31 C32 C33 -9(2) . . . . ? C38 C31 C32 C33 176.9(15) . . . . ? N30 C31 C32 C35 176.9(13) . . . . ? C38 C31 C32 C35 3(2) . . . . ? C31 C32 C33 C34 5(2) . . . . ? C35 C32 C33 C34 179.3(13) . . . . ? N30 C29 C34 C33 -2(3) . . . . ? C26 C29 C34 C33 173.8(17) . . . . ? C32 C33 C34 C29 0(2) . . . . ? C33 C32 C35 N44 5(2) . . . . ? C31 C32 C35 N44 179.6(14) . . . . ? C33 C32 C35 C36 -179.9(16) . . . . ? C31 C32 C35 C36 -6(2) . . . . ? N44 C35 C36 N43 2(3) . . . . ? C32 C35 C36 N43 -171.7(15) . . . . ? N44 C35 C36 C37 178.8(16) . . . . ? C32 C35 C36 C37 5(3) . . . . ? N43 C36 C37 C42 1(3) . . . . ? C35 C36 C37 C42 -175.7(18) . . . . ? N43 C36 C37 C38 175.8(15) . . . . ? C35 C36 C37 C38 -1(3) . . . . ? C42 C37 C38 N39 -13(3) . . . . ? C36 C37 C38 N39 171.2(15) . . . . ? C42 C37 C38 C31 173.3(15) . . . . ? C36 C37 C38 C31 -2(2) . . . . ? N30 C31 C38 N39 12.7(19) . . . . ? C32 C31 C38 N39 -173.2(13) . . . . ? N30 C31 C38 C37 -173.2(14) . . . . ? C32 C31 C38 C37 1(2) . . . . ? C37 C38 N39 C40 5(2) . . . . ? C31 C38 N39 C40 179.1(13) . . . . ? C37 C38 N39 Cu1 175.3(12) . . . . ? C31 C38 N39 Cu1 -10.9(15) . . . . ? N208 Cu1 N39 C40 39.7(15) . . . . ? N30 Cu1 N39 C40 174.4(15) . . . . ? N200 Cu1 N39 C40 -60.8(19) . . . . ? N208 Cu1 N39 C38 -128.5(11) . . . . ? N30 Cu1 N39 C38 6.1(11) . . . . ? N200 Cu1 N39 C38 131.0(12) . . . . ? C38 N39 C40 C1 177.0(15) . . . . ? Cu1 N39 C40 C1 9(2) . . . . ? C38 N39 C40 C41 6(2) . . . . ? Cu1 N39 C40 C41 -162.3(12) . . . . ? C6 C1 C40 N39 42(2) . . . . ? C2 C1 C40 N39 -133(2) . . . . ? C6 C1 C40 C41 -146.3(16) . . . . ? C2 C1 C40 C41 39(3) . . . . ? N39 C40 C41 C42 -8(3) . . . . ? C1 C40 C41 C42 -179.8(16) . . . . ? C36 C37 C42 C41 -174.9(17) . . . . ? C38 C37 C42 C41 10(3) . . . . ? C40 C41 C42 C37 -1(3) . . . . ? C35 C36 N43 C45 -2(3) . . . . ? C37 C36 N43 C45 -179.2(14) . . . . ? C36 C35 N44 C46 3(2) . . . . ? C32 C35 N44 C46 177.6(13) . . . . ? C36 N43 C45 C47 -178.5(17) . . . . ? C36 N43 C45 C46 -3(2) . . . . ? C35 N44 C46 C48 178.9(16) . . . . ? C35 N44 C46 C45 -9(2) . . . . ? C47 C45 C46 C48 -3(3) . . . . ? N43 C45 C46 C48 -178.8(14) . . . . ? C47 C45 C46 N44 -175.7(16) . . . . ? N43 C45 C46 N44 9(2) . . . . ? N43 C45 C47 C49 -179.8(14) . . . . ? C46 C45 C47 C49 5(3) . . . . ? N44 C46 C48 C50 171.6(17) . . . . ? C45 C46 C48 C50 -1(3) . . . . ? C45 C47 C49 C50 -3(3) . . . . ? C45 C47 C49 N51 176.7(14) . . . . ? C46 C48 C50 N52 177.5(17) . . . . ? C46 C48 C50 C49 3(3) . . . . ? N51 C49 C50 C48 179.5(15) . . . . ? C47 C49 C50 C48 -1(3) . . . . ? N51 C49 C50 N52 4(3) . . . . ? C47 C49 C50 N52 -176.3(15) . . . . ? C50 C49 N51 C54 0(2) . . . . ? C47 C49 N51 C54 180.0(13) . . . . ? C48 C50 N52 C53 -176(2) . . . . ? C49 C50 N52 C53 -1(2) . . . . ? C50 N52 C53 C54 -5(3) . . . . ? C50 N52 C53 C57 -179.7(17) . . . . ? C49 N51 C54 C53 -6(2) . . . . ? C49 N51 C54 C55 -178.8(15) . . . . ? N52 C53 C54 N51 9(3) . . . . ? C57 C53 C54 N51 -175.0(14) . . . . ? N52 C53 C54 C55 -176.8(15) . . . . ? C57 C53 C54 C55 -0.8(19) . . . . ? N51 C54 C55 N56 174.5(16) . . . . ? C53 C54 C55 N56 0.8(17) . . . . ? N51 C54 C55 C74 -3(3) . . . . ? C53 C54 C55 C74 -177.1(15) . . . . ? C74 C55 N56 C57 176.8(18) . . . . ? C54 C55 N56 C57 -0.5(18) . . . . ? C74 C55 N56 Zn1 3(3) . . . . ? C54 C55 N56 Zn1 -174.7(9) . . . . ? N70 Zn1 N56 C55 -3.1(11) . . . . ? N60 Zn1 N56 C55 -173.4(11) . . . . ? N66 Zn1 N56 C55 -102(5) . . . . ? O1 Zn1 N56 C55 90.9(11) . . . . ? N70 Zn1 N56 C57 -176.6(13) . . . . ? N60 Zn1 N56 C57 13.1(13) . . . . ? N66 Zn1 N56 C57 84(5) . . . . ? O1 Zn1 N56 C57 -82.7(13) . . . . ? C55 N56 C57 C58 177.2(16) . . . . ? Zn1 N56 C57 C58 -9(2) . . . . ? C55 N56 C57 C53 0.0(18) . . . . ? Zn1 N56 C57 C53 173.7(10) . . . . ? N52 C53 C57 C58 -1(3) . . . . ? C54 C53 C57 C58 -176.5(18) . . . . ? N52 C53 C57 N56 176.1(17) . . . . ? C54 C53 C57 N56 0.5(19) . . . . ? N56 C57 C58 C129 178.0(15) . . . . ? C53 C57 C58 C129 -5(3) . . . . ? N56 C57 C58 C59 -3(3) . . . . ? C53 C57 C58 C59 173.1(16) . . . . ? C57 C58 C59 N60 7(3) . . . . ? C129 C58 C59 N60 -174.3(17) . . . . ? C57 C58 C59 C63 -176.6(16) . . . . ? C129 C58 C59 C63 2(2) . . . . ? C58 C59 N60 C61 173.3(15) . . . . ? C63 C59 N60 C61 -3(2) . . . . ? C58 C59 N60 Zn1 3(3) . . . . ? C63 C59 N60 Zn1 -173.1(11) . . . . ? N70 Zn1 N60 C59 -88(4) . . . . ? N56 Zn1 N60 C59 -10.5(16) . . . . ? N66 Zn1 N60 C59 177.1(16) . . . . ? O1 Zn1 N60 C59 83.1(16) . . . . ? N70 Zn1 N60 C61 104(4) . . . . ? N56 Zn1 N60 C61 -179.0(13) . . . . ? N66 Zn1 N60 C61 8.6(13) . . . . ? O1 Zn1 N60 C61 -85.4(13) . . . . ? C59 N60 C61 C64 -178.3(17) . . . . ? Zn1 N60 C61 C64 -7(2) . . . . ? C59 N60 C61 C62 3.8(19) . . . . ? Zn1 N60 C61 C62 174.6(10) . . . . ? C64 C61 C62 C63 178.8(16) . . . . ? N60 C61 C62 C63 -3(2) . . . . ? C61 C62 C63 C59 1.5(19) . . . . ? N60 C59 C63 C62 1(2) . . . . ? C58 C59 C63 C62 -175.7(14) . . . . ? N60 C61 C64 C65 -1(3) . . . . ? C62 C61 C64 C65 176.2(18) . . . . ? N60 C61 C64 C143 173.1(15) . . . . ? C62 C61 C64 C143 -9(2) . . . . ? C61 C64 C65 N66 6(3) . . . . ? C143 C64 C65 N66 -168.2(16) . . . . ? C61 C64 C65 C76 177.8(16) . . . . ? C143 C64 C65 C76 4(3) . . . . ? C64 C65 N66 C67 176.8(17) . . . . ? C76 C65 N66 C67 4(2) . . . . ? C64 C65 N66 Zn1 -1(3) . . . . ? C76 C65 N66 Zn1 -174.1(10) . . . . ? N70 Zn1 N66 C65 -175.1(15) . . . . ? N60 Zn1 N66 C65 -5.0(15) . . . . ? N56 Zn1 N66 C65 -76(5) . . . . ? O1 Zn1 N66 C65 91.0(15) . . . . ? N70 Zn1 N66 C67 7.3(14) . . . . ? N60 Zn1 N66 C67 177.4(13) . . . . ? N56 Zn1 N66 C67 107(5) . . . . ? O1 Zn1 N66 C67 -86.5(13) . . . . ? C65 N66 C67 C68 175(2) . . . . ? Zn1 N66 C67 C68 -7(3) . . . . ? C65 N66 C67 C75 -6(2) . . . . ? Zn1 N66 C67 C75 172.2(10) . . . . ? N66 C67 C68 C69 2(3) . . . . ? C75 C67 C68 C69 -177.2(14) . . . . ? N66 C67 C68 C157 -166(2) . . . . ? C75 C67 C68 C157 15(3) . . . . ? C67 C68 C69 N70 0(3) . . . . ? C157 C68 C69 N70 169.6(16) . . . . ? C67 C68 C69 C73 -179.4(17) . . . . ? C157 C68 C69 C73 -10(3) . . . . ? C68 C69 N70 C71 -179.8(17) . . . . ? C73 C69 N70 C71 -0.1(17) . . . . ? C68 C69 N70 Zn1 4(2) . . . . ? C73 C69 N70 Zn1 -176.5(10) . . . . ? N60 Zn1 N70 C69 -101(4) . . . . ? N56 Zn1 N70 C69 -178.2(11) . . . . ? N66 Zn1 N70 C69 -6.1(12) . . . . ? O1 Zn1 N70 C69 87.9(11) . . . . ? N60 Zn1 N70 C71 83(4) . . . . ? N56 Zn1 N70 C71 6.0(12) . . . . ? N66 Zn1 N70 C71 178.1(12) . . . . ? O1 Zn1 N70 C71 -88.0(12) . . . . ? C69 N70 C71 C74 174.9(15) . . . . ? Zn1 N70 C71 C74 -9(2) . . . . ? C69 N70 C71 C72 -0.5(17) . . . . ? Zn1 N70 C71 C72 175.8(10) . . . . ? C74 C71 C72 C73 -174.4(16) . . . . ? N70 C71 C72 C73 0.9(19) . . . . ? C71 C72 C73 C69 -1(2) . . . . ? C68 C69 C73 C72 -179.6(16) . . . . ? N70 C69 C73 C72 0.7(18) . . . . ? C72 C71 C74 C55 -179.2(16) . . . . ? N70 C71 C74 C55 6(3) . . . . ? C72 C71 C74 C171 4(3) . . . . ? N70 C71 C74 C171 -170.7(14) . . . . ? N56 C55 C74 C71 -4(3) . . . . ? C54 C55 C74 C71 173.4(14) . . . . ? N56 C55 C74 C171 173.3(16) . . . . ? C54 C55 C74 C171 -10(2) . . . . ? N66 C67 C75 N78 -169.1(18) . . . . ? C68 C67 C75 N78 10(3) . . . . ? N66 C67 C75 C76 5.2(19) . . . . ? C68 C67 C75 C76 -175.4(16) . . . . ? N78 C75 C76 N77 0(3) . . . . ? C67 C75 C76 N77 -174.5(16) . . . . ? N78 C75 C76 C65 171.5(16) . . . . ? C67 C75 C76 C65 -3.2(18) . . . . ? N66 C65 C76 N77 171.6(17) . . . . ? C64 C65 C76 N77 -2(3) . . . . ? N66 C65 C76 C75 0(2) . . . . ? C64 C65 C76 C75 -172.9(17) . . . . ? C75 C76 N77 C80 -7(3) . . . . ? C65 C76 N77 C80 -176.2(16) . . . . ? C76 C75 N78 C79 0(2) . . . . ? C67 C75 N78 C79 173.1(16) . . . . ? C75 N78 C79 C80 8(2) . . . . ? C75 N78 C79 C81 -175.7(13) . . . 2_755 ? C76 N77 C80 C79 13(2) . . . . ? C76 N77 C80 C82 -179.4(16) . . . . ? N78 C79 C80 N77 -15(3) . . . . ? C81 C79 C80 N77 168.8(15) 2_755 . . . ? N78 C79 C80 C82 175.8(14) . . . . ? C81 C79 C80 C82 0(3) 2_755 . . . ? N77 C80 C82 C84 -168.1(18) . . . 2_755 ? C79 C80 C82 C84 0(2) . . . 2_755 ? C79 C81 C83 N86 170.6(14) 2_755 . . . ? C79 C81 C83 C84 -9(2) 2_755 . . . ? N86 C83 C84 N85 10(3) . . . . ? C81 C83 C84 N85 -170.1(15) . . . . ? N86 C83 C84 C82 -169.3(17) . . . 2_755 ? C81 C83 C84 C82 11(3) . . . 2_755 ? C82 C84 N85 C87 176.2(15) 2_755 . . . ? C83 C84 N85 C87 -3(2) . . . . ? C84 C83 N86 C88 -4(3) . . . . ? C81 C83 N86 C88 176.5(15) . . . . ? C84 N85 C87 C88 -8(2) . . . . ? C84 N85 C87 C126 177.0(15) . . . . ? C83 N86 C88 C87 -9(3) . . . . ? C83 N86 C88 C89 177.4(14) . . . . ? N85 C87 C88 N86 17(3) . . . . ? C126 C87 C88 N86 -168.7(18) . . . . ? N85 C87 C88 C89 -170.4(13) . . . . ? C126 C87 C88 C89 4(3) . . . . ? N86 C88 C89 C90 172.1(11) . . . . ? C87 C88 C89 C90 -2.0(19) . . . . ? N86 C88 C89 C94 -9.1(19) . . . . ? C87 C88 C89 C94 176.8(12) . . . . ? C94 C89 C90 N91 0 . . . . ? C88 C89 C90 N91 178.9(12) . . . . ? C94 C89 C90 C125 174.4(11) . . . . ? C88 C89 C90 C125 -6.8(13) . . . . ? C89 C90 N91 C92 0 . . . . ? C125 C90 N91 C92 -174.6(11) . . . . ? C89 C90 N91 Cu2 172.1(6) . . . . ? C125 C90 N91 Cu2 -2.5(10) . . . . ? N308 Cu2 N91 C90 -133.3(7) . . . . ? N124 Cu2 N91 C90 3.4(5) . . . . ? N300 Cu2 N91 C90 128.6(9) . . . . ? N308 Cu2 N91 C92 38.0(8) . . . . ? N124 Cu2 N91 C92 174.7(7) . . . . ? N300 Cu2 N91 C92 -60.1(10) . . . . ? C90 N91 C92 C93 0 . . . . ? Cu2 N91 C92 C93 -170.6(7) . . . . ? C90 N91 C92 C95 -177.6(10) . . . . ? Cu2 N91 C92 C95 11.7(10) . . . . ? N91 C92 C93 C94 0 . . . . ? C95 C92 C93 C94 177.6(10) . . . . ? C92 C93 C94 C89 0 . . . . ? C90 C89 C94 C93 0 . . . . ? C88 C89 C94 C93 -178.9(12) . . . . ? N91 C92 C95 C96 -130.0(8) . . . . ? C93 C92 C95 C96 52.4(10) . . . . ? N91 C92 C95 C100 40.1(11) . . . . ? C93 C92 C95 C100 -137.6(7) . . . . ? C100 C95 C96 C97 0 . . . . ? C92 C95 C96 C97 169.9(11) . . . . ? C95 C96 C97 C98 0 . . . . ? C96 C97 C98 C99 0 . . . . ? C96 C97 C98 O101 -176.3(13) . . . . ? C97 C98 C99 C100 0 . . . . ? O101 C98 C99 C100 176.2(13) . . . . ? C98 C99 C100 C95 0 . . . . ? C96 C95 C100 C99 0 . . . . ? C92 C95 C100 C99 -170.1(11) . . . . ? C99 C98 O101 C102 84(4) . . . . ? C97 C98 O101 C102 -100(4) . . . . ? C98 O101 C102 C103 -172(2) . . . . ? O101 C102 C103 O104 53(4) . . . . ? C102 C103 O104 C105 30(6) . . . . ? C103 O104 C105 C106 166(3) . . . . ? O104 C105 C106 O107 -177(3) . . . . ? C105 C106 O107 C108 172(3) . . . . ? C106 O107 C108 C109 129(3) . . . . ? O107 C108 C109 O110 93(2) . . . . ? C108 C109 O110 C111 146.5(17) . . . . ? C109 O110 C111 C112 89(3) . . . . ? O110 C111 C112 O113 -126(2) . . . . ? C111 C112 O113 C114 -141.7(19) . . . . ? C112 O113 C114 C115 -65(3) . . . . ? O113 C114 C115 O116 -60(2) . . . . ? C114 C115 O116 C117 -157.4(15) . . . . ? C115 O116 C117 C118 3(2) . . . . ? C115 O116 C117 C122 -171.7(16) . . . . ? C122 C117 C118 C119 0 . . . . ? O116 C117 C118 C119 -174.8(13) . . . . ? C117 C118 C119 C120 0 . . . . ? C118 C119 C120 C121 0 . . . . ? C118 C119 C120 C123 170.3(14) . . . . ? C119 C120 C121 C122 0 . . . . ? C123 C120 C121 C122 -171.0(13) . . . . ? C120 C121 C122 C117 0 . . . . ? C118 C117 C122 C121 0 . . . . ? O116 C117 C122 C121 175.3(12) . . . . ? C121 C120 C123 N124 51(2) . . . . ? C119 C120 C123 N124 -119.8(17) . . . . ? C121 C120 C123 C128 -139.3(12) . . . . ? C119 C120 C123 C128 50.0(18) . . . . ? C120 C123 N124 C125 175.7(14) . . . . ? C128 C123 N124 C125 7(3) . . . . ? C120 C123 N124 Cu2 -3(2) . . . . ? C128 C123 N124 Cu2 -172.0(12) . . . . ? N308 Cu2 N124 C125 104.9(13) . . . . ? N91 Cu2 N124 C125 -4.1(10) . . . . ? N300 Cu2 N124 C125 -141.8(11) . . . . ? N308 Cu2 N124 C123 -76.0(17) . . . . ? N91 Cu2 N124 C123 175.0(14) . . . . ? N300 Cu2 N124 C123 37.3(16) . . . . ? C123 N124 C125 C126 -5(3) . . . . ? Cu2 N124 C125 C126 174.3(14) . . . . ? C123 N124 C125 C90 -175.3(14) . . . . ? Cu2 N124 C125 C90 3.9(16) . . . . ? N91 C90 C125 N124 -0.8(16) . . . . ? C89 C90 C125 N124 -175.3(9) . . . . ? N91 C90 C125 C126 -172.5(12) . . . . ? C89 C90 C125 C126 13.0(18) . . . . ? N124 C125 C126 C87 178.9(15) . . . . ? C90 C125 C126 C87 -11(2) . . . . ? N124 C125 C126 C127 3(3) . . . . ? C90 C125 C126 C127 173.7(13) . . . . ? N85 C87 C126 C125 177.2(16) . . . . ? C88 C87 C126 C125 2(3) . . . . ? N85 C87 C126 C127 -8(3) . . . . ? C88 C87 C126 C127 177.3(17) . . . . ? C125 C126 C127 C128 -4(3) . . . . ? C87 C126 C127 C128 -179.6(15) . . . . ? N124 C123 C128 C127 -8(3) . . . . ? C120 C123 C128 C127 -177.6(14) . . . . ? C126 C127 C128 C123 6(2) . . . . ? C57 C58 C129 C130 -71.1(17) . . . . ? C59 C58 C129 C130 110.2(14) . . . . ? C57 C58 C129 C134 108.8(15) . . . . ? C59 C58 C129 C134 -69.9(16) . . . . ? C134 C129 C130 C131 0 . . . . ? C58 C129 C130 C131 179.9(12) . . . . ? C129 C130 C131 C132 0 . . . . ? C129 C130 C131 C135 -174.5(12) . . . . ? C130 C131 C132 C133 0 . . . . ? C135 C131 C132 C133 174.9(11) . . . . ? C131 C132 C133 C134 0 . . . . ? C131 C132 C133 C139 -178.9(11) . . . . ? C132 C133 C134 C129 0 . . . . ? C139 C133 C134 C129 178.9(10) . . . . ? C130 C129 C134 C133 0 . . . . ? C58 C129 C134 C133 -179.9(13) . . . . ? C130 C131 C135 C138 -140.2(13) . . . . ? C132 C131 C135 C138 45.2(16) . . . . ? C130 C131 C135 C136 -20.8(16) . . . . ? C132 C131 C135 C136 164.6(10) . . . . ? C130 C131 C135 C137 97.4(11) . . . . ? C132 C131 C135 C137 -77.2(11) . . . . ? C132 C133 C139 C141 -9.5(12) . . . . ? C134 C133 C139 C141 171.6(8) . . . . ? C132 C133 C139 C140 108.4(9) . . . . ? C134 C133 C139 C140 -70.5(10) . . . . ? C132 C133 C139 C142 -133.9(9) . . . . ? C134 C133 C139 C142 47.2(12) . . . . ? C61 C64 C143 C144 -79.3(14) . . . . ? C65 C64 C143 C144 95.8(16) . . . . ? C61 C64 C143 C148 101.1(14) . . . . ? C65 C64 C143 C148 -83.8(16) . . . . ? C148 C143 C144 C145 0 . . . . ? C64 C143 C144 C145 -179.7(12) . . . . ? C143 C144 C145 C146 0 . . . . ? C143 C144 C145 C149 -176.8(15) . . . . ? C144 C145 C146 C147 0 . . . . ? C149 C145 C146 C147 177.3(13) . . . . ? C145 C146 C147 C148 0 . . . . ? C145 C146 C147 C153 172.7(12) . . . . ? C146 C147 C148 C143 0 . . . . ? C153 C147 C148 C143 -173.1(11) . . . . ? C144 C143 C148 C147 0 . . . . ? C64 C143 C148 C147 179.7(12) . . . . ? C146 C145 C149 C151 123.2(11) . . . . ? C144 C145 C149 C151 -59.7(13) . . . . ? C146 C145 C149 C152 0.1(17) . . . . ? C144 C145 C149 C152 177.2(10) . . . . ? C146 C145 C149 C150 -123.1(12) . . . . ? C144 C145 C149 C150 54.0(13) . . . . ? C148 C147 C153 C156 -121.7(10) . . . . ? C146 C147 C153 C156 65.4(11) . . . . ? C148 C147 C153 C155 123.1(10) . . . . ? C146 C147 C153 C155 -49.8(12) . . . . ? C148 C147 C153 C154 1.4(14) . . . . ? C146 C147 C153 C154 -171.5(9) . . . . ? C67 C68 C157 C158 74(2) . . . . ? C69 C68 C157 C158 -94.0(16) . . . . ? C67 C68 C157 C162 -100.5(19) . . . . ? C69 C68 C157 C162 91.1(14) . . . . ? C162 C157 C158 C159 0 . . . . ? C68 C157 C158 C159 -174.8(15) . . . . ? C157 C158 C159 C160 0 . . . . ? C157 C158 C159 C163 178.9(12) . . . . ? C158 C159 C160 C161 0 . . . . ? C163 C159 C160 C161 -178.9(12) . . . . ? C159 C160 C161 C162 0 . . . . ? C159 C160 C161 C167 174.7(10) . . . . ? C160 C161 C162 C157 0 . . . . ? C167 C161 C162 C157 -174.8(9) . . . . ? C158 C157 C162 C161 0 . . . . ? C68 C157 C162 C161 175.1(14) . . . . ? C160 C159 C163 C164 -170.5(9) . . . . ? C158 C159 C163 C164 10.6(14) . . . . ? C160 C159 C163 C165 68.6(13) . . . . ? C158 C159 C163 C165 -110.3(11) . . . . ? C160 C159 C163 C166 -49.2(13) . . . . ? C158 C159 C163 C166 131.9(11) . . . . ? C162 C161 C167 C169 92.1(10) . . . . ? C160 C161 C167 C169 -82.7(11) . . . . ? C162 C161 C167 C168 -149.1(8) . . . . ? C160 C161 C167 C168 36.1(11) . . . . ? C162 C161 C167 C170 -29.5(11) . . . . ? C160 C161 C167 C170 155.7(9) . . . . ? C71 C74 C171 C172 -66.9(15) . . . . ? C55 C74 C171 C172 116.1(15) . . . . ? C71 C74 C171 C176 111.0(14) . . . . ? C55 C74 C171 C176 -66.0(17) . . . . ? C176 C171 C172 C173 0 . . . . ? C74 C171 C172 C173 177.9(12) . . . . ? C171 C172 C173 C174 0 . . . . ? C171 C172 C173 C177 -179.7(13) . . . . ? C172 C173 C174 C175 0 . . . . ? C177 C173 C174 C175 179.7(13) . . . . ? C173 C174 C175 C176 0 . . . . ? C173 C174 C175 C181 174.5(14) . . . . ? C174 C175 C176 C171 0 . . . . ? C181 C175 C176 C171 -173.8(15) . . . . ? C172 C171 C176 C175 0 . . . . ? C74 C171 C176 C175 -177.9(12) . . . . ? C172 C173 C177 C178 50.1(18) . . . . ? C174 C173 C177 C178 -129.6(13) . . . . ? C172 C173 C177 C180 170.0(11) . . . . ? C174 C173 C177 C180 -9.7(18) . . . . ? C172 C173 C177 C179 -70.0(12) . . . . ? C174 C173 C177 C179 110.4(11) . . . . ? C176 C175 C181 C184 -24(3) . . . . ? C174 C175 C181 C184 161.8(15) . . . . ? C176 C175 C181 C183 99(2) . . . . ? C174 C175 C181 C183 -75(2) . . . . ? C176 C175 C181 C182 -134.5(16) . . . . ? C174 C175 C181 C182 51(2) . . . . ? N39 Cu1 N200 C201 -85.4(19) . . . . ? N208 Cu1 N200 C201 167.3(18) . . . . ? N30 Cu1 N200 C201 31.2(19) . . . . ? N39 Cu1 N200 C206 111.2(14) . . . . ? N208 Cu1 N200 C206 4.0(12) . . . . ? N30 Cu1 N200 C206 -132.2(12) . . . . ? C206 N200 C201 C203 5(3) . . . . ? Cu1 N200 C201 C203 -157.5(15) . . . . ? C206 N200 C201 C202 180.0(14) . . . . ? Cu1 N200 C201 C202 18(2) . . . . ? N200 C201 C202 C302 -173.3(15) . . . . ? C203 C201 C202 C302 2(2) . . . . ? N200 C201 C203 C303 173.9(18) . . . . ? C202 C201 C203 C303 -1(3) . . . . ? N200 C201 C203 C204 -10(3) . . . . ? C202 C201 C203 C204 175.0(16) . . . . ? C201 C203 C204 C205 11(3) . . . . ? C303 C203 C204 C205 -173(2) . . . . ? C203 C204 C205 C206 -7(3) . . . . ? C201 N200 C206 C205 0(3) . . . . ? Cu1 N200 C206 C205 166.1(16) . . . . ? C201 N200 C206 C207 -175.8(17) . . . . ? Cu1 N200 C206 C207 -10(2) . . . . ? C204 C205 C206 N200 2(3) . . . . ? C204 C205 C206 C207 177.7(19) . . . . ? N200 C206 C207 N208 13(3) . . . . ? C205 C206 C207 N208 -163.2(16) . . . . ? N200 C206 C207 C212 -163.1(17) . . . . ? C205 C206 C207 C212 21(3) . . . . ? C206 C207 N208 C209 -177.9(18) . . . . ? C212 C207 N208 C209 -1(3) . . . . ? C206 C207 N208 Cu1 -9(2) . . . . ? C212 C207 N208 Cu1 167.9(13) . . . . ? N39 Cu1 N208 C209 28.1(16) . . . . ? N30 Cu1 N208 C209 -70.5(18) . . . . ? N200 Cu1 N208 C209 171.5(16) . . . . ? N39 Cu1 N208 C207 -141.0(11) . . . . ? N30 Cu1 N208 C207 120.4(12) . . . . ? N200 Cu1 N208 C207 2.4(11) . . . . ? C207 N208 C209 C210 3(3) . . . . ? Cu1 N208 C209 C210 -164.1(11) . . . . ? N208 C209 C210 C211 -5(3) . . . . ? N208 C209 C210 C213 -177.0(16) . . . . ? C209 C210 C211 C212 4(3) . . . . ? C213 C210 C211 C212 176.5(15) . . . . ? C210 C211 C212 C207 -2(3) . . . . ? N208 C207 C212 C211 1(3) . . . . ? C206 C207 C212 C211 176.8(18) . . . . ? C209 C210 C213 C217 -40(2) . . . . ? C211 C210 C213 C217 146.5(14) . . . . ? C209 C210 C213 N214 147.0(14) . . . . ? C211 C210 C213 N214 -26(2) . . . . ? C217 C213 N214 N215 0 . . . . ? C210 C213 N214 N215 173.7(15) . . . . ? C213 N214 N215 N216 0 . . . . ? N214 N215 N216 C217 0 . . . . ? N214 N215 N216 C218 -177.0(16) . . . . ? N214 C213 C217 N216 0 . . . . ? C210 C213 C217 N216 -173.8(15) . . . . ? N215 N216 C217 C213 0 . . . . ? C218 N216 C217 C213 176(2) . . . . ? C217 N216 C218 C219 -71(2) . . . . ? N215 N216 C218 C219 105.4(17) . . . . ? N216 C218 C219 C220 -171.7(16) . . . . ? C218 C219 C220 O221 62(2) . . . . ? C219 C220 O221 C222 159.9(14) . . . . ? C220 O221 C222 C223 -169.8(12) . . . . ? C220 O221 C222 C227 7.8(19) . . . . ? C227 C222 C223 C224 0 . . . . ? O221 C222 C223 C224 177.9(12) . . . . ? C222 C223 C224 C225 0 . . . . ? C223 C224 C225 C226 0 . . . . ? C223 C224 C225 C228 -176.7(12) . . . . ? C224 C225 C226 C227 0 . . . . ? C228 C225 C226 C227 176.4(13) . . . . ? C225 C226 C227 C222 0 . . . . ? C223 C222 C227 C226 0 . . . . ? O221 C222 C227 C226 -177.5(14) . . . . ? C224 C225 C228 C239 -48.9(15) . . . . ? C226 C225 C228 C239 134.5(11) . . . . ? C224 C225 C228 C249 -175.2(10) . . . . ? C226 C225 C228 C249 8.3(18) . . . . ? C224 C225 C228 C229 72.4(16) . . . . ? C226 C225 C228 C229 -104.1(15) . . . . ? C239 C228 C229 C234 -70(2) . . . . ? C249 C228 C229 C234 60(2) . . . . ? C225 C228 C229 C234 172.7(17) . . . . ? C239 C228 C229 C230 102.1(19) . . . . ? C249 C228 C229 C230 -128.0(16) . . . . ? C225 C228 C229 C230 -15(2) . . . . ? C234 C229 C230 C231 1(3) . . . . ? C228 C229 C230 C231 -171.3(16) . . . . ? C229 C230 C231 C232 7(3) . . . . ? C230 C231 C232 C233 -11(4) . . . . ? C230 C231 C232 C235 176(2) . . . . ? C231 C232 C233 C234 8(3) . . . . ? C235 C232 C233 C234 -179(2) . . . . ? C230 C229 C234 C233 -3(3) . . . . ? C228 C229 C234 C233 169.0(17) . . . . ? C232 C233 C234 C229 -1(3) . . . . ? C231 C232 C235 C237 99(4) . . . . ? C233 C232 C235 C237 -73(3) . . . . ? C231 C232 C235 C238 -136(3) . . . . ? C233 C232 C235 C238 51(4) . . . . ? C231 C232 C235 C236 -15(4) . . . . ? C233 C232 C235 C236 173(2) . . . . ? C249 C228 C239 C240 -110.2(14) . . . . ? C229 C228 C239 C240 12(2) . . . . ? C225 C228 C239 C240 132.3(11) . . . . ? C249 C228 C239 C244 60.2(17) . . . . ? C229 C228 C239 C244 -177.9(13) . . . . ? C225 C228 C239 C244 -57.3(15) . . . . ? C244 C239 C240 C241 0 . . . . ? C228 C239 C240 C241 170.0(14) . . . . ? C239 C240 C241 C242 0 . . . . ? C240 C241 C242 C243 0 . . . . ? C240 C241 C242 C245 -174.6(15) . . . . ? C241 C242 C243 C244 0 . . . . ? C245 C242 C243 C244 174.2(16) . . . . ? C242 C243 C244 C239 0 . . . . ? C240 C239 C244 C243 0 . . . . ? C228 C239 C244 C243 -170.7(13) . . . . ? C243 C242 C245 C247 -119.4(17) . . . . ? C241 C242 C245 C247 55(2) . . . . ? C243 C242 C245 C248 7(2) . . . . ? C241 C242 C245 C248 -178.6(14) . . . . ? C243 C242 C245 C246 119.1(13) . . . . ? C241 C242 C245 C246 -66.5(18) . . . . ? C239 C228 C249 C250 -5.3(18) . . . . ? C229 C228 C249 C250 -131.1(13) . . . . ? C225 C228 C249 C250 111.8(11) . . . . ? C239 C228 C249 C254 172.9(11) . . . . ? C229 C228 C249 C254 47.2(17) . . . . ? C225 C228 C249 C254 -69.9(14) . . . . ? C254 C249 C250 C251 0 . . . . ? C228 C249 C250 C251 178.3(11) . . . . ? C249 C250 C251 C252 0 . . . . ? C250 C251 C252 C253 0 . . . . ? C250 C251 C252 C255 178.5(18) . . . . ? C251 C252 C253 C254 0 . . . . ? C255 C252 C253 C254 -178.5(18) . . . . ? C252 C253 C254 C249 0 . . . . ? C250 C249 C254 C253 0 . . . . ? C228 C249 C254 C253 -178.2(12) . . . . ? C253 C252 C255 C257 162(3) . . . . ? C251 C252 C255 C257 -17(4) . . . . ? C253 C252 C255 C258 -67(3) . . . . ? C251 C252 C255 C258 114(2) . . . . ? C253 C252 C255 C256 30(3) . . . . ? C251 C252 C255 C256 -148.1(18) . . . . ? N308 Cu2 N300 C306 3.8(14) . . . . ? N124 Cu2 N300 C306 -136.9(13) . . . . ? N91 Cu2 N300 C306 113.5(15) . . . . ? N308 Cu2 N300 C301 176.0(16) . . . . ? N124 Cu2 N300 C301 35.3(17) . . . . ? N91 Cu2 N300 C301 -74.3(17) . . . . ? C306 N300 C301 C302 176.0(17) . . . . ? Cu2 N300 C301 C302 4(3) . . . . ? C306 N300 C301 C303 -6(3) . . . . ? Cu2 N300 C301 C303 -177.3(11) . . . . ? C201 C202 C302 C301 -1(3) . . . . ? N300 C301 C302 C202 176.8(17) . . . . ? C303 C301 C302 C202 -1(3) . . . . ? C201 C203 C303 C304 180(2) . . . . ? C204 C203 C303 C304 4(3) . . . . ? C201 C203 C303 C301 -2(3) . . . . ? C204 C203 C303 C301 -177.2(16) . . . . ? N300 C301 C303 C304 3(3) . . . . ? C302 C301 C303 C304 -178.5(18) . . . . ? N300 C301 C303 C203 -175.7(16) . . . . ? C302 C301 C303 C203 3(2) . . . . ? C203 C303 C304 C305 -176.0(19) . . . . ? C301 C303 C304 C305 5(3) . . . . ? C303 C304 C305 C306 -11(3) . . . . ? C301 N300 C306 C305 0(3) . . . . ? Cu2 N300 C306 C305 172.5(14) . . . . ? C301 N300 C306 C307 -179.4(16) . . . . ? Cu2 N300 C306 C307 -7(2) . . . . ? C304 C305 C306 N300 9(3) . . . . ? C304 C305 C306 C307 -171.8(19) . . . . ? N300 C306 C307 N308 8(3) . . . . ? C305 C306 C307 N308 -171.3(18) . . . . ? N300 C306 C307 C312 -162.6(18) . . . . ? C305 C306 C307 C312 18(3) . . . . ? C312 C307 N308 C309 -6(3) . . . . ? C306 C307 N308 C309 -175.2(18) . . . . ? C312 C307 N308 Cu2 164.2(17) . . . . ? C306 C307 N308 Cu2 -5(2) . . . . ? N124 Cu2 N308 C307 128.5(14) . . . . ? N91 Cu2 N308 C307 -134.0(14) . . . . ? N300 Cu2 N308 C307 1.1(14) . . . . ? N124 Cu2 N308 C309 -63(2) . . . . ? N91 Cu2 N308 C309 34(2) . . . . ? N300 Cu2 N308 C309 169(2) . . . . ? C307 N308 C309 C310 6(3) . . . . ? Cu2 N308 C309 C310 -162.3(17) . . . . ? N308 C309 C310 C311 -6(4) . . . . ? N308 C309 C310 C313 179(2) . . . . ? C309 C310 C311 C312 4(3) . . . . ? C313 C310 C311 C312 180(2) . . . . ? C310 C311 C312 C307 -4(3) . . . . ? N308 C307 C312 C311 5(3) . . . . ? C306 C307 C312 C311 174.4(16) . . . . ? C309 C310 C313 N314 -158.4(18) . . . . ? C311 C310 C313 N314 26(3) . . . . ? C309 C310 C313 C317 27(3) . . . . ? C311 C310 C313 C317 -148.2(18) . . . . ? C317 C313 N314 N315 0 . . . . ? C310 C313 N314 N315 -175(2) . . . . ? C313 N314 N315 N316 0 . . . . ? N314 N315 N316 C317 0 . . . . ? N314 N315 N316 C318 169(2) . . . . ? N315 N316 C317 C313 0 . . . . ? C318 N316 C317 C313 -168(2) . . . . ? N314 C313 C317 N316 0 . . . . ? C310 C313 C317 N316 175(2) . . . . ? C317 N316 C318 C319 -83(3) . . . . ? N315 N316 C318 C319 111(2) . . . . ? N316 C318 C319 C320 84(3) . . . . ? C318 C319 C320 O321 12(4) . . . . ? C319 C320 O321 C322 78(3) . . . . ? C320 O321 C322 C323 -152(2) . . . . ? C320 O321 C322 C327 44(3) . . . . ? C327 C322 C323 C324 0 . . . . ? O321 C322 C323 C324 -164.1(19) . . . . ? C322 C323 C324 C325 0 . . . . ? C323 C324 C325 C326 0 . . . . ? C323 C324 C325 C328 176.3(15) . . . . ? C324 C325 C326 C327 0 . . . . ? C328 C325 C326 C327 -176.1(16) . . . . ? C325 C326 C327 C322 0 . . . . ? C323 C322 C327 C326 0 . . . . ? O321 C322 C327 C326 162(2) . . . . ? C324 C325 C328 C349 7(2) . . . . ? C326 C325 C328 C349 -176.5(11) . . . . ? C324 C325 C328 C339 -112.3(14) . . . . ? C326 C325 C328 C339 64.0(18) . . . . ? C324 C325 C328 C329 127.6(13) . . . . ? C326 C325 C328 C329 -56.2(17) . . . . ? C349 C328 C329 C330 -103.9(17) . . . . ? C339 C328 C329 C330 20(2) . . . . ? C325 C328 C329 C330 137.6(13) . . . . ? C349 C328 C329 C334 71(2) . . . . ? C339 C328 C329 C334 -165.1(14) . . . . ? C325 C328 C329 C334 -47.3(16) . . . . ? C334 C329 C330 C331 0 . . . . ? C328 C329 C330 C331 174.9(16) . . . . ? C329 C330 C331 C332 0 . . . . ? C330 C331 C332 C333 0 . . . . ? C330 C331 C332 C335 160(3) . . . . ? C331 C332 C333 C334 0 . . . . ? C335 C332 C333 C334 -164(2) . . . . ? C332 C333 C334 C329 0 . . . . ? C330 C329 C334 C333 0 . . . . ? C328 C329 C334 C333 -175.3(15) . . . . ? C333 C332 C335 C338 47(5) . . . . ? C331 C332 C335 C338 -115(5) . . . . ? C333 C332 C335 C337 -91(3) . . . . ? C331 C332 C335 C337 107(3) . . . . ? C333 C332 C335 C336 173(2) . . . . ? C331 C332 C335 C336 11(4) . . . . ? C349 C328 C339 C340 -119.3(14) . . . . ? C329 C328 C339 C340 113.8(15) . . . . ? C325 C328 C339 C340 2(2) . . . . ? C349 C328 C339 C344 63.5(17) . . . . ? C329 C328 C339 C344 -63.3(18) . . . . ? C325 C328 C339 C344 -174.7(12) . . . . ? C344 C339 C340 C341 0 . . . . ? C328 C339 C340 C341 -177.1(14) . . . . ? C339 C340 C341 C342 0 . . . . ? C340 C341 C342 C343 0 . . . . ? C340 C341 C342 C345 -175.3(16) . . . . ? C341 C342 C343 C344 0 . . . . ? C345 C342 C343 C344 175.4(17) . . . . ? C342 C343 C344 C339 0 . . . . ? C340 C339 C344 C343 0 . . . . ? C328 C339 C344 C343 177.3(13) . . . . ? C341 C342 C345 C346 179.0(17) . . . . ? C343 C342 C345 C346 4(3) . . . . ? C341 C342 C345 C348 -66(2) . . . . ? C343 C342 C345 C348 118.5(16) . . . . ? C341 C342 C345 C347 53(2) . . . . ? C343 C342 C345 C347 -122.2(19) . . . . ? C339 C328 C349 C350 48.6(19) . . . . ? C329 C328 C349 C350 175.6(15) . . . . ? C325 C328 C349 C350 -72.7(17) . . . . ? C339 C328 C349 C354 -132.7(13) . . . . ? C329 C328 C349 C354 -6(2) . . . . ? C325 C328 C349 C354 106.0(14) . . . . ? C354 C349 C350 C351 0 . . . . ? C328 C349 C350 C351 178.7(15) . . . . ? C349 C350 C351 C352 0 . . . . ? C350 C351 C352 C353 0 . . . . ? C350 C351 C352 C355 -174.6(13) . . . . ? C351 C352 C353 C354 0 . . . . ? C355 C352 C353 C354 174.3(14) . . . . ? C352 C353 C354 C349 0 . . . . ? C350 C349 C354 C353 0 . . . . ? C328 C349 C354 C353 -178.7(15) . . . . ? C351 C352 C355 C357 -112.6(17) . . . . ? C353 C352 C355 C357 72.9(19) . . . . ? C351 C352 C355 C356 1(2) . . . . ? C353 C352 C355 C356 -173.5(13) . . . . ? C351 C352 C355 C358 120.7(14) . . . . ? C353 C352 C355 C358 -53.7(19) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF