# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1_150K _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H14 Cu N2 O4' _chemical_formula_weight 457.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.8932(6) _cell_length_b 14.9017(8) _cell_length_c 28.2244(15) _cell_angle_alpha 90.00 _cell_angle_beta 117.982(6) _cell_angle_gamma 90.00 _cell_volume 5160.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.589 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 0.713 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8705 _exptl_absorpt_correction_T_max 0.9321 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14064 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0552 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 60.00 _reflns_number_total 7578 _reflns_number_gt 5075 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7578 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1157 _refine_ls_wR_factor_gt 0.1120 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 O2 O 0.04819(14) 0.38973(15) 0.46338(8) 0.0686(6) Uani 1 1 d . . . O1 O 0.14945(14) 0.51379(16) 0.48622(7) 0.0637(5) Uani 1 1 d . . . O3 O 0.04080(14) 0.11157(15) 0.06045(7) 0.0699(6) Uani 1 1 d . . . O4 O 0.14248(14) -0.01234(15) 0.08237(7) 0.0639(5) Uani 1 1 d . . . N1 N 0.84867(15) 0.30278(16) 0.46055(8) 0.0547(6) Uani 1 1 d . . . N2 N 0.32874(16) 0.24336(19) 0.32851(9) 0.0684(7) Uani 1 1 d . . . C1 C 0.12622(19) 0.4360(2) 0.46692(10) 0.0556(7) Uani 1 1 d . . . C2 C 0.1950(2) 0.3952(2) 0.44451(10) 0.0641(8) Uani 1 1 d . . . C3 C 0.2962(2) 0.4329(2) 0.45611(11) 0.0704(8) Uani 1 1 d . . . H3 H 0.3231 0.4835 0.4791 0.084 Uiso 1 1 calc R . . C4 C 0.3555(2) 0.3960(2) 0.43398(12) 0.0711(9) Uani 1 1 d . . . H4 H 0.4238 0.4221 0.4420 0.085 Uiso 1 1 calc R . . C5 C 0.3208(2) 0.3233(2) 0.40085(11) 0.0665(8) Uani 1 1 d . . . C6 C 0.2207(2) 0.2858(3) 0.38956(14) 0.0953(13) Uani 1 1 d . . . H6 H 0.1941 0.2354 0.3663 0.114 Uiso 1 1 calc R . . C7 C 0.1595(2) 0.3216(3) 0.41208(14) 0.0900(12) Uani 1 1 d . . . H7 H 0.0921 0.2946 0.4049 0.108 Uiso 1 1 calc R . . C8 C 0.1188(2) 0.0632(2) 0.09230(10) 0.0556(7) Uani 1 1 d . . . C9 C 0.1882(2) 0.0999(2) 0.14774(10) 0.0599(8) Uani 1 1 d . . . C10 C 0.2805(2) 0.0562(2) 0.18320(11) 0.0759(9) Uani 1 1 d . . . H10 H 0.3011 0.0022 0.1724 0.091 Uiso 1 1 calc R . . C11 C 0.3448(2) 0.0890(2) 0.23455(11) 0.0782(9) Uani 1 1 d . . . H11 H 0.4095 0.0581 0.2581 0.094 Uiso 1 1 calc R . . C12 C 0.3161(2) 0.1647(2) 0.25146(10) 0.0663(8) Uani 1 1 d . . . C13 C 0.2221(3) 0.2085(3) 0.21651(14) 0.1021(14) Uani 1 1 d . . . H13 H 0.1998 0.2605 0.2282 0.123 Uiso 1 1 calc R . . C14 C 0.1598(3) 0.1780(3) 0.16455(13) 0.0972(13) Uani 1 1 d . . . H14 H 0.0973 0.2108 0.1404 0.117 Uiso 1 1 calc R . . C15 C 0.3835(2) 0.2017(2) 0.30653(10) 0.0630(8) Uani 1 1 d . . . C16 C 0.4957(2) 0.1944(2) 0.33286(11) 0.0622(8) Uani 1 1 d . . . H16 H 0.5319 0.1621 0.3168 0.075 Uiso 1 1 calc R . . C17 C 0.5559(2) 0.2340(2) 0.38278(10) 0.0597(7) Uani 1 1 d . . . C18 C 0.50024(19) 0.2791(2) 0.40516(10) 0.0609(7) Uani 1 1 d . . . H18 H 0.5387 0.3079 0.4390 0.073 Uiso 1 1 calc R . . C19 C 0.3858(2) 0.2817(2) 0.37716(10) 0.0635(8) Uani 1 1 d . . . C20 C 0.73924(19) 0.3036(2) 0.43479(9) 0.0540(7) Uani 1 1 d . . . H20 H 0.7030 0.3586 0.4328 0.065 Uiso 1 1 calc R . . C21 C 0.6769(2) 0.2288(2) 0.41117(11) 0.0597(7) Uani 1 1 d . . . C22 C 0.7304(3) 0.1501(3) 0.41342(15) 0.0917(11) Uani 1 1 d . . . H22 H 0.6903 0.0976 0.3965 0.110 Uiso 1 1 calc R . . C23 C 0.8441(3) 0.1480(3) 0.44065(19) 0.1089(14) Uani 1 1 d . . . H23 H 0.8827 0.0939 0.4437 0.131 Uiso 1 1 calc R . . C24 C 0.8981(2) 0.2260(2) 0.46283(14) 0.0829(10) Uani 1 1 d . . . H24 H 0.9755 0.2250 0.4809 0.099 Uiso 1 1 calc R . . Cu1 Cu 0.05970(2) 0.57382(3) 0.513383(13) 0.05018(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O2 0.0454(10) 0.0925(15) 0.0739(12) -0.0166(11) 0.0329(9) -0.0066(10) O1 0.0419(10) 0.0908(16) 0.0633(11) -0.0104(12) 0.0287(9) -0.0058(10) O3 0.0457(11) 0.0978(16) 0.0465(10) -0.0070(10) 0.0052(9) 0.0060(10) O4 0.0512(11) 0.0836(15) 0.0392(9) -0.0076(10) 0.0066(8) 0.0063(10) N1 0.0309(11) 0.0762(16) 0.0473(11) -0.0081(11) 0.0103(9) -0.0050(11) N2 0.0402(11) 0.110(2) 0.0508(13) -0.0242(13) 0.0177(10) -0.0071(12) C1 0.0347(13) 0.088(2) 0.0399(13) -0.0040(15) 0.0135(10) 0.0007(15) C2 0.0408(14) 0.100(2) 0.0496(14) -0.0119(16) 0.0199(12) -0.0038(14) C3 0.0506(16) 0.101(2) 0.0628(16) -0.0296(17) 0.0294(13) -0.0180(16) C4 0.0449(15) 0.099(2) 0.0739(18) -0.0311(18) 0.0319(14) -0.0170(15) C5 0.0343(14) 0.110(3) 0.0526(15) -0.0197(16) 0.0183(11) -0.0045(14) C6 0.0472(17) 0.143(3) 0.101(2) -0.069(3) 0.0394(17) -0.0280(19) C7 0.0484(17) 0.128(3) 0.101(2) -0.054(2) 0.0416(17) -0.0264(18) C8 0.0363(14) 0.086(2) 0.0425(13) -0.0055(15) 0.0169(12) -0.0049(14) C9 0.0392(14) 0.092(2) 0.0420(13) -0.0112(14) 0.0136(11) -0.0015(14) C10 0.0552(17) 0.097(3) 0.0502(16) -0.0160(16) 0.0040(13) 0.0148(17) C11 0.0569(17) 0.098(3) 0.0527(16) -0.0181(17) 0.0030(13) 0.0134(17) C12 0.0364(14) 0.110(3) 0.0479(15) -0.0199(16) 0.0157(12) -0.0068(15) C13 0.065(2) 0.133(3) 0.073(2) -0.043(2) 0.0028(17) 0.030(2) C14 0.0623(19) 0.126(3) 0.065(2) -0.031(2) -0.0019(15) 0.030(2) C15 0.0393(14) 0.096(2) 0.0496(14) -0.0203(15) 0.0174(12) -0.0058(14) C16 0.0424(15) 0.088(2) 0.0539(15) -0.0204(15) 0.0209(12) -0.0019(14) C17 0.0400(14) 0.084(2) 0.0520(15) -0.0127(15) 0.0190(12) -0.0058(14) C18 0.0363(14) 0.092(2) 0.0478(14) -0.0176(15) 0.0144(11) -0.0083(14) C19 0.0424(14) 0.098(2) 0.0506(15) -0.0201(16) 0.0222(12) -0.0069(15) C20 0.0381(14) 0.078(2) 0.0416(13) -0.0057(13) 0.0152(11) 0.0021(13) C21 0.0376(14) 0.080(2) 0.0557(15) -0.0168(15) 0.0171(11) -0.0038(15) C22 0.0523(19) 0.088(3) 0.114(3) -0.029(2) 0.0223(18) -0.0096(18) C23 0.049(2) 0.089(3) 0.156(4) -0.029(3) 0.021(2) 0.0031(19) C24 0.0349(15) 0.091(3) 0.098(2) -0.012(2) 0.0112(15) 0.0088(17) Cu1 0.03067(18) 0.0784(3) 0.03664(18) -0.00057(19) 0.01174(14) -0.00070(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O2 C1 1.248(3) . ? O2 Cu1 1.9733(17) 3_566 ? O1 C1 1.257(4) . ? O1 Cu1 1.9595(18) . ? O3 C8 1.260(3) . ? O3 Cu1 1.9693(18) 2_545 ? O4 C8 1.241(4) . ? O4 Cu1 1.9627(18) 4_565 ? N1 C24 1.320(4) . ? N1 C20 1.343(3) . ? N1 Cu1 2.160(2) 3_666 ? N2 C15 1.339(3) . ? N2 C19 1.349(3) . ? C1 C2 1.499(4) . ? C2 C7 1.364(4) . ? C2 C3 1.403(4) . ? C3 C4 1.361(4) . ? C4 C5 1.363(4) . ? C5 C6 1.392(4) . ? C5 C19 1.488(4) . ? C6 C7 1.385(4) . ? C8 C9 1.504(4) . ? C9 C14 1.383(5) . ? C9 C10 1.366(4) . ? C10 C11 1.386(4) . ? C11 C12 1.356(4) . ? C12 C13 1.376(4) . ? C12 C15 1.493(4) . ? C13 C14 1.384(4) . ? C15 C16 1.382(4) . ? C16 C17 1.388(4) . ? C17 C18 1.381(4) . ? C17 C21 1.487(4) . ? C18 C19 1.405(4) . ? C20 C21 1.377(4) . ? C20 C22 2.353(5) . ? C21 C22 1.373(5) . ? C22 C23 1.395(5) . ? C23 C24 1.366(5) . ? C24 Cu1 3.053(4) 3_666 ? Cu1 O4 1.9627(18) 4_566 ? Cu1 N1 2.160(2) 3_666 ? Cu1 O3 1.9693(18) 2 ? Cu1 O2 1.9733(17) 3_566 ? Cu1 Cu1 2.6433(8) 3_566 ? Cu1 C24 3.053(4) 3_666 ? 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 C1 O2 Cu1 126.02(19) . 3_566 ? C1 O1 Cu1 120.63(16) . . ? C8 O3 Cu1 122.47(19) . 2_545 ? C8 O4 Cu1 123.59(17) . 4_565 ? C24 N1 C20 117.7(2) . . ? C24 N1 Cu1 120.74(18) . 3_666 ? C20 N1 Cu1 120.9(2) . 3_666 ? C15 N2 C19 118.5(2) . . ? O1 C1 O2 125.5(2) . . ? O1 C1 C2 118.1(3) . . ? O2 C1 C2 116.4(3) . . ? C7 C2 C3 119.0(3) . . ? C7 C2 C1 120.5(3) . . ? C3 C2 C1 120.5(3) . . ? C2 C3 C4 119.2(3) . . ? C5 C4 C3 122.7(3) . . ? C4 C5 C6 118.0(3) . . ? C4 C5 C19 123.1(2) . . ? C6 C5 C19 118.8(3) . . ? C5 C6 C7 120.2(3) . . ? C2 C7 C6 120.8(3) . . ? O4 C8 O3 126.0(2) . . ? O4 C8 C9 117.1(3) . . ? O3 C8 C9 116.8(3) . . ? C14 C9 C10 118.1(3) . . ? C14 C9 C8 121.1(3) . . ? C10 C9 C8 120.8(3) . . ? C9 C10 C11 121.3(3) . . ? C12 C11 C10 120.7(3) . . ? C11 C12 C13 118.6(3) . . ? C11 C12 C15 121.9(3) . . ? C13 C12 C15 119.5(3) . . ? C12 C13 C14 121.0(3) . . ? C9 C14 C13 120.1(3) . . ? N2 C15 C16 122.1(2) . . ? N2 C15 C12 116.0(2) . . ? C16 C15 C12 121.9(2) . . ? C17 C16 C15 120.2(2) . . ? C18 C17 C16 118.1(2) . . ? C18 C17 C21 120.9(2) . . ? C16 C17 C21 121.0(2) . . ? C17 C18 C19 119.0(2) . . ? N2 C19 C18 122.0(2) . . ? N2 C19 C5 116.3(2) . . ? C18 C19 C5 121.6(2) . . ? C21 C20 N1 123.4(3) . . ? C21 C20 C22 31.12(15) . . ? N1 C20 C22 92.28(19) . . ? C22 C21 C20 117.7(2) . . ? C22 C21 C17 121.3(3) . . ? C20 C21 C17 121.0(3) . . ? C21 C22 C23 119.6(3) . . ? C21 C22 C20 31.20(15) . . ? C23 C22 C20 88.4(2) . . ? C24 C23 C22 118.0(3) . . ? N1 C24 C23 123.6(3) . . ? N1 C24 Cu1 37.44(14) . 3_666 ? C23 C24 Cu1 160.0(2) . 3_666 ? O4 Cu1 N1 94.71(9) 4_566 3_666 ? O4 Cu1 O1 89.47(8) 4_566 . ? N1 Cu1 O1 98.07(9) 3_666 . ? O4 Cu1 O3 167.87(9) 4_566 2 ? N1 Cu1 O3 97.42(9) 3_666 2 ? O1 Cu1 O3 88.96(8) . 2 ? O4 Cu1 O2 88.95(9) 4_566 3_566 ? N1 Cu1 O2 94.05(8) 3_666 3_566 ? O1 Cu1 O2 167.86(9) . 3_566 ? O3 Cu1 O2 90.06(8) 2 3_566 ? O4 Cu1 Cu1 83.80(6) 4_566 3_566 ? N1 Cu1 Cu1 175.28(6) 3_666 3_566 ? O1 Cu1 Cu1 86.41(6) . 3_566 ? O3 Cu1 Cu1 84.09(7) 2 3_566 ? O2 Cu1 Cu1 81.45(6) 3_566 3_566 ? O4 Cu1 C24 105.97(9) 4_566 3_666 ? N1 Cu1 C24 21.82(7) 3_666 3_666 ? O1 Cu1 C24 116.12(9) . 3_666 ? O3 Cu1 C24 85.48(9) 2 3_666 ? O2 Cu1 C24 75.85(9) 3_566 3_666 ? Cu1 Cu1 C24 154.96(6) 3_566 3_666 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.545 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.041 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.027 0.495 0.027 3658 1119 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 969328' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1_298K _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H14 Cu N2 O4' _chemical_formula_weight 457.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.8641(6) _cell_length_b 18.1349(9) _cell_length_c 26.5914(12) _cell_angle_alpha 90.00 _cell_angle_beta 117.3390(10) _cell_angle_gamma 90.00 _cell_volume 5939.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 0.379 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8630 _exptl_absorpt_correction_T_max 0.9111 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method '/w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38161 _diffrn_reflns_av_R_equivalents 0.0667 _diffrn_reflns_av_sigmaI/netI 0.0748 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11453 _reflns_number_gt 7673 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11453 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.0867 _refine_ls_wR_factor_gt 0.0839 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 O2 O 0.03164(10) 0.41655(8) 0.44926(5) 0.0524(4) Uani 1 1 d . . . O1 O 0.14917(10) 0.51053(7) 0.48375(5) 0.0482(3) Uani 1 1 d . . . O3 O 0.03008(10) 0.10176(7) 0.05262(5) 0.0500(4) Uani 1 1 d . . . O4 O 0.14827(10) 0.00799(8) 0.08586(5) 0.0495(4) Uani 1 1 d . . . N1 N 0.83431(12) 0.34519(9) 0.44581(6) 0.0425(4) Uani 1 1 d . . . N2 N 0.31830(12) 0.27509(9) 0.31480(6) 0.0517(5) Uani 1 1 d . . . C1 C 0.11616(15) 0.45093(12) 0.45683(7) 0.0422(5) Uani 1 1 d . . . C2 C 0.18314(16) 0.41770(11) 0.43144(8) 0.0476(5) Uani 1 1 d . . . C3 C 0.28156(17) 0.44659(13) 0.44132(9) 0.0666(7) Uani 1 1 d . . . H3 H 0.3065 0.4891 0.4631 0.080 Uiso 1 1 calc R . . C4 C 0.34455(18) 0.41406(13) 0.41965(10) 0.0711(7) Uani 1 1 d . . . H4 H 0.4121 0.4339 0.4281 0.085 Uiso 1 1 calc R . . C5 C 0.30846(16) 0.35239(12) 0.38566(8) 0.0536(6) Uani 1 1 d . . . C6 C 0.20712(18) 0.32411(15) 0.37478(10) 0.0798(8) Uani 1 1 d . . . H6 H 0.1802 0.2830 0.3515 0.096 Uiso 1 1 calc R . . C7 C 0.14676(17) 0.35562(14) 0.39769(10) 0.0757(8) Uani 1 1 d . . . H7 H 0.0802 0.3350 0.3905 0.091 Uiso 1 1 calc R . . C8 C 0.11485(15) 0.07128(11) 0.08916(7) 0.0418(5) Uani 1 1 d . . . C9 C 0.18278(15) 0.11532(11) 0.14233(7) 0.0457(5) Uani 1 1 d . . . C10 C 0.28366(16) 0.08976(12) 0.18060(8) 0.0619(7) Uani 1 1 d . . . H10 H 0.3097 0.0456 0.1738 0.074 Uiso 1 1 calc R . . C11 C 0.34643(16) 0.12999(12) 0.22929(8) 0.0616(7) Uani 1 1 d . . . H11 H 0.4150 0.1129 0.2546 0.074 Uiso 1 1 calc R . . C12 C 0.30848(15) 0.19457(12) 0.24049(8) 0.0500(6) Uani 1 1 d . . . C13 C 0.20634(17) 0.21965(13) 0.20218(9) 0.0669(7) Uani 1 1 d . . . H13 H 0.1790 0.2629 0.2095 0.080 Uiso 1 1 calc R . . C14 C 0.14495(17) 0.18028(13) 0.15292(9) 0.0652(7) Uani 1 1 d . . . H14 H 0.0775 0.1981 0.1269 0.078 Uiso 1 1 calc R . . C15 C 0.37518(16) 0.23753(11) 0.29366(8) 0.0494(5) Uani 1 1 d . . . C16 C 0.48744(16) 0.23833(11) 0.31823(8) 0.0537(6) Uani 1 1 d . . . H16 H 0.5238 0.2114 0.3024 0.064 Uiso 1 1 calc R . . C17 C 0.54522(15) 0.27980(11) 0.36690(8) 0.0465(5) Uani 1 1 d . . . C18 C 0.48758(15) 0.31834(11) 0.38858(8) 0.0494(5) Uani 1 1 d . . . H18 H 0.5242 0.3466 0.4211 0.059 Uiso 1 1 calc R . . C19 C 0.37506(16) 0.31530(11) 0.36229(8) 0.0497(5) Uani 1 1 d . . . C20 C 0.72641(15) 0.34244(11) 0.42036(7) 0.0420(5) Uani 1 1 d . . . H20 H 0.6888 0.3853 0.4195 0.050 Uiso 1 1 calc R . . C21 C 0.66626(15) 0.27973(11) 0.39508(8) 0.0463(5) Uani 1 1 d . . . C22 C 0.72405(17) 0.21671(12) 0.39704(10) 0.0714(7) Uani 1 1 d . . . H22 H 0.6876 0.1735 0.3801 0.086 Uiso 1 1 calc R . . C23 C 0.83610(18) 0.21825(13) 0.42427(12) 0.0851(9) Uani 1 1 d . . . H23 H 0.8762 0.1761 0.4267 0.102 Uiso 1 1 calc R . . C24 C 0.88693(16) 0.28349(12) 0.44770(10) 0.0655(7) Uani 1 1 d . . . H24 H 0.9624 0.2844 0.4659 0.079 Uiso 1 1 calc R . . Cu1 Cu 0.069147(17) 0.556040(12) 0.520087(8) 0.03344(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O2 0.0363(8) 0.0632(10) 0.0631(9) -0.0198(7) 0.0276(7) -0.0089(7) O1 0.0406(8) 0.0507(9) 0.0585(8) -0.0129(7) 0.0272(7) -0.0065(7) O3 0.0389(8) 0.0530(9) 0.0410(7) -0.0098(6) 0.0036(6) 0.0015(7) O4 0.0402(8) 0.0535(9) 0.0387(7) -0.0107(6) 0.0043(6) 0.0024(7) N1 0.0264(9) 0.0453(10) 0.0483(9) -0.0082(7) 0.0106(8) -0.0016(8) N2 0.0343(10) 0.0670(12) 0.0519(10) -0.0262(9) 0.0183(8) -0.0085(9) C1 0.0316(12) 0.0556(14) 0.0375(10) 0.0015(10) 0.0142(9) 0.0081(11) C2 0.0364(12) 0.0602(14) 0.0480(11) -0.0128(10) 0.0208(10) -0.0025(10) C3 0.0506(14) 0.0758(16) 0.0871(16) -0.0437(13) 0.0435(13) -0.0198(13) C4 0.0460(14) 0.0827(18) 0.0997(18) -0.0456(14) 0.0463(14) -0.0240(12) C5 0.0331(12) 0.0739(16) 0.0543(12) -0.0238(11) 0.0205(10) -0.0068(11) C6 0.0470(15) 0.104(2) 0.0949(18) -0.0627(15) 0.0383(14) -0.0251(14) C7 0.0411(14) 0.105(2) 0.0923(17) -0.0502(15) 0.0407(13) -0.0209(13) C8 0.0342(12) 0.0568(15) 0.0307(10) -0.0097(9) 0.0116(9) -0.0094(10) C9 0.0326(12) 0.0544(13) 0.0409(11) -0.0106(9) 0.0089(9) -0.0052(10) C10 0.0462(14) 0.0693(15) 0.0533(13) -0.0254(11) 0.0084(11) 0.0038(12) C11 0.0345(13) 0.0741(16) 0.0534(12) -0.0241(11) 0.0006(10) 0.0068(11) C12 0.0330(12) 0.0657(15) 0.0460(11) -0.0230(10) 0.0138(10) -0.0082(10) C13 0.0427(14) 0.0688(16) 0.0704(15) -0.0320(12) 0.0099(12) 0.0060(12) C14 0.0413(13) 0.0706(16) 0.0597(13) -0.0241(12) 0.0026(11) 0.0064(12) C15 0.0402(13) 0.0568(14) 0.0506(12) -0.0208(10) 0.0203(10) -0.0092(10) C16 0.0345(12) 0.0670(15) 0.0571(12) -0.0293(11) 0.0190(10) -0.0064(11) C17 0.0330(12) 0.0539(13) 0.0510(12) -0.0197(10) 0.0181(10) -0.0089(10) C18 0.0331(12) 0.0617(14) 0.0496(11) -0.0249(10) 0.0158(10) -0.0129(10) C19 0.0387(13) 0.0606(14) 0.0519(12) -0.0206(10) 0.0226(10) -0.0091(10) C20 0.0336(12) 0.0468(12) 0.0428(10) -0.0110(9) 0.0153(9) 0.0021(9) C21 0.0328(12) 0.0503(13) 0.0515(11) -0.0203(10) 0.0156(9) -0.0067(10) C22 0.0441(15) 0.0529(15) 0.1021(18) -0.0348(13) 0.0205(13) -0.0143(12) C23 0.0399(15) 0.0559(16) 0.141(2) -0.0338(15) 0.0253(15) 0.0045(12) C24 0.0270(12) 0.0568(15) 0.0937(17) -0.0159(13) 0.0114(12) -0.0001(11) Cu1 0.02551(13) 0.04024(13) 0.02999(11) -0.00014(10) 0.00880(9) 0.00048(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O2 C1 1.259(2) . ? O2 Cu1 1.9774(14) 3_566 ? O1 C1 1.261(2) . ? O1 Cu1 1.9572(13) . ? O3 C8 1.258(2) . ? O3 Cu1 1.9686(11) 2_545 ? O4 C8 1.256(2) . ? O4 Cu1 1.9617(12) 4_565 ? N1 C24 1.324(2) . ? N1 C20 1.330(2) . ? N1 Cu1 2.1697(15) 3_666 ? N2 C15 1.345(2) . ? N2 C19 1.354(2) . ? C1 C2 1.502(3) . ? C2 C3 1.370(3) . ? C2 C7 1.383(3) . ? C3 C4 1.380(3) . ? C4 C5 1.379(3) . ? C5 C6 1.395(3) . ? C5 C19 1.489(3) . ? C6 C7 1.366(3) . ? C8 C9 1.517(2) . ? C9 C14 1.370(3) . ? C9 C10 1.378(2) . ? C10 C11 1.390(2) . ? C11 C12 1.372(3) . ? C12 C13 1.387(3) . ? C12 C15 1.503(2) . ? C13 C14 1.388(2) . ? C15 C16 1.384(2) . ? C16 C17 1.389(2) . ? C17 C18 1.372(3) . ? C17 C21 1.491(2) . ? C18 C19 1.387(2) . ? C20 C21 1.388(2) . ? C21 C22 1.383(3) . ? C22 C23 1.380(3) . ? C23 C24 1.372(3) . ? Cu1 O4 1.9617(12) 4_566 ? Cu1 O3 1.9686(11) 2 ? Cu1 O2 1.9774(14) 3_566 ? Cu1 N1 2.1697(15) 3_666 ? Cu1 Cu1 2.6584(4) 3_566 ? 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 C1 O2 Cu1 126.26(13) . 3_566 ? C1 O1 Cu1 120.11(13) . . ? C8 O3 Cu1 123.87(12) . 2_545 ? C8 O4 Cu1 122.02(11) . 4_565 ? C24 N1 C20 117.33(16) . . ? C24 N1 Cu1 117.29(13) . 3_666 ? C20 N1 Cu1 125.27(13) . 3_666 ? C15 N2 C19 117.48(16) . . ? O2 C1 O1 125.72(18) . . ? O2 C1 C2 116.83(18) . . ? O1 C1 C2 117.45(18) . . ? C3 C2 C7 118.0(2) . . ? C3 C2 C1 121.83(18) . . ? C7 C2 C1 120.12(19) . . ? C2 C3 C4 121.5(2) . . ? C5 C4 C3 120.8(2) . . ? C4 C5 C6 117.5(2) . . ? C4 C5 C19 122.12(19) . . ? C6 C5 C19 120.38(19) . . ? C7 C6 C5 121.2(2) . . ? C6 C7 C2 121.0(2) . . ? O4 C8 O3 126.25(16) . . ? O4 C8 C9 117.09(16) . . ? O3 C8 C9 116.66(18) . . ? C14 C9 C10 119.46(17) . . ? C14 C9 C8 120.79(17) . . ? C10 C9 C8 119.75(19) . . ? C9 C10 C11 120.0(2) . . ? C12 C11 C10 120.81(18) . . ? C11 C12 C13 118.98(17) . . ? C11 C12 C15 121.01(17) . . ? C13 C12 C15 120.01(19) . . ? C12 C13 C14 120.1(2) . . ? C9 C14 C13 120.64(19) . . ? N2 C15 C16 123.05(17) . . ? N2 C15 C12 115.47(17) . . ? C16 C15 C12 121.48(18) . . ? C15 C16 C17 119.20(19) . . ? C18 C17 C16 117.99(17) . . ? C18 C17 C21 121.85(16) . . ? C16 C17 C21 120.13(18) . . ? C17 C18 C19 120.35(17) . . ? N2 C19 C18 121.94(18) . . ? N2 C19 C5 115.23(17) . . ? C18 C19 C5 122.76(17) . . ? N1 C20 C21 124.22(18) . . ? C22 C21 C20 116.75(18) . . ? C22 C21 C17 121.25(18) . . ? C20 C21 C17 122.00(18) . . ? C23 C22 C21 119.74(19) . . ? C24 C23 C22 118.4(2) . . ? N1 C24 C23 123.54(19) . . ? O1 Cu1 O4 88.79(6) . 4_566 ? O1 Cu1 O3 89.52(6) . 2 ? O4 Cu1 O3 167.79(5) 4_566 2 ? O1 Cu1 O2 167.86(5) . 3_566 ? O4 Cu1 O2 89.60(6) 4_566 3_566 ? O3 Cu1 O2 89.52(6) 2 3_566 ? O1 Cu1 N1 100.01(6) . 3_666 ? O4 Cu1 N1 97.53(6) 4_566 3_666 ? O3 Cu1 N1 94.68(5) 2 3_666 ? O2 Cu1 N1 92.13(6) 3_566 3_666 ? O1 Cu1 Cu1 86.96(4) . 3_566 ? O4 Cu1 Cu1 84.87(4) 4_566 3_566 ? O3 Cu1 Cu1 82.97(4) 2 3_566 ? O2 Cu1 Cu1 80.91(4) 3_566 3_566 ? N1 Cu1 Cu1 172.65(5) 3_666 3_566 ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.429 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.041 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.013 0.438 0.002 4443 1025 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 969329' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2_298K _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H14 Cu N2 O4' _chemical_formula_weight 457.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M R-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' _cell_length_a 33.5037(5) _cell_length_b 33.5037(5) _cell_length_c 26.8482(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 26099.4(8) _cell_formula_units_Z 18 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4194 _exptl_absorpt_coefficient_mu 0.634 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7854 _exptl_absorpt_correction_T_max 0.8575 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13385 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 60.00 _reflns_number_total 4558 _reflns_number_gt 3498 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000064(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4558 _refine_ls_number_parameters 168 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0456 _refine_ls_R_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.0882 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.311011(10) 0.155506(5) 0.623175(12) 0.05378(13) Uani 1 2 d S . . O1 O 0.27101(4) 0.17684(4) 0.65321(5) 0.0723(4) Uani 1 1 d . . . O2 O 0.30909(4) 0.19555(5) 0.72549(5) 0.0749(4) Uani 1 1 d . . . N1 N 0.14121(3) 0.28241(7) 0.45123(8) 0.0642(5) Uani 1 2 d SD . . N2 N 0.10789(5) 0.21579(9) 0.70422(8) 0.0810(7) Uani 1 2 d S . . C1 C 0.27701(6) 0.19066(6) 0.69677(8) 0.0653(5) Uani 1 1 d . . . C2 C 0.24376(7) 0.20333(8) 0.71877(8) 0.0828(6) Uani 1 1 d . . . C3 C 0.24497(10) 0.21201(14) 0.76909(10) 0.1471(14) Uani 1 1 d . . . H3 H 0.2678 0.2120 0.7888 0.177 Uiso 1 1 calc R . . C4 C 0.21260(12) 0.22078(17) 0.79048(10) 0.190(2) Uani 1 1 d . . . H4 H 0.2125 0.2248 0.8247 0.229 Uiso 1 1 calc R . . C5 C 0.18086(10) 0.22352(14) 0.76098(9) 0.1546(15) Uani 1 1 d . . . H5 H 0.1597 0.2302 0.7754 0.186 Uiso 1 1 calc R . . C6 C 0.17952(7) 0.21647(9) 0.70987(8) 0.0902(7) Uani 1 1 d . . . C7 C 0.21103(6) 0.20598(7) 0.68933(7) 0.0716(5) Uani 1 1 d . . . H7 H 0.2103 0.2006 0.6553 0.086 Uiso 1 1 calc R . . C8 C 0.14480(6) 0.22076(8) 0.67919(7) 0.0773(6) Uani 1 1 d . . . C9 C 0.15112(6) 0.23157(7) 0.62904(7) 0.0743(5) Uani 1 1 d . . . H9A H 0.1771 0.2350 0.6127 0.089 Uiso 1 1 calc R . . C11 C 0.12601(5) 0.25202(9) 0.55023(10) 0.0657(7) Uani 1 2 d S . . C10 C 0.11865(5) 0.23729(9) 0.60322(9) 0.0665(7) Uani 1 2 d S . . C12 C 0.16915(16) 0.2816(3) 0.53361(18) 0.115(3) Uani 0.509(5) 1 d P . 1 H12 H 0.1939 0.2923 0.5555 0.138 Uiso 0.509(5) 1 calc PR . 1 C13 C 0.17683(14) 0.2963(2) 0.48415(18) 0.109(2) Uani 0.509(5) 1 d PD . 1 H13 H 0.2068 0.3159 0.4733 0.131 Uiso 0.509(5) 1 calc PR . 1 C12' C 0.1458(2) 0.2377(2) 0.51594(16) 0.092(2) Uani 0.491(5) 1 d P . 2 H12' H 0.1547 0.2166 0.5254 0.110 Uiso 0.491(5) 1 calc PR . 2 C13' C 0.1531(2) 0.2534(2) 0.46802(16) 0.097(2) Uani 0.491(5) 1 d PD . 2 H13' H 0.1673 0.2427 0.4462 0.116 Uiso 0.491(5) 1 calc PR . 2 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 0.03829(18) 0.05357(17) 0.0644(3) -0.00714(7) -0.01429(14) 0.01914(9) O1 0.0567(7) 0.0941(9) 0.0786(10) -0.0080(7) -0.0151(6) 0.0471(7) O2 0.0633(7) 0.1051(10) 0.0739(8) -0.0087(7) -0.0160(6) 0.0553(7) N1 0.0603(9) 0.0648(13) 0.0691(14) 0.0235(10) 0.0117(5) 0.0324(6) N2 0.0677(9) 0.137(2) 0.0613(14) 0.0170(13) 0.0085(6) 0.0686(11) C1 0.0505(10) 0.0791(12) 0.0724(14) 0.0074(10) -0.0037(9) 0.0369(9) C2 0.0726(12) 0.1316(18) 0.0680(14) 0.0057(12) -0.0025(10) 0.0690(13) C3 0.145(2) 0.302(4) 0.0787(19) -0.019(2) -0.0250(16) 0.175(3) C4 0.208(3) 0.433(7) 0.0686(17) -0.030(3) -0.0231(19) 0.264(5) C5 0.153(3) 0.335(5) 0.0719(18) -0.011(2) -0.0066(16) 0.195(3) C6 0.0790(13) 0.156(2) 0.0695(15) 0.0110(13) 0.0022(10) 0.0840(15) C7 0.0580(10) 0.1088(15) 0.0636(12) 0.0107(10) 0.0018(8) 0.0533(11) C8 0.0623(11) 0.1246(17) 0.0680(13) 0.0153(11) 0.0090(9) 0.0639(12) C9 0.0632(11) 0.1161(16) 0.0641(13) 0.0178(10) 0.0139(9) 0.0602(11) C11 0.0548(10) 0.0887(18) 0.0648(17) 0.0266(14) 0.0133(7) 0.0443(9) C10 0.0552(10) 0.0968(19) 0.0615(17) 0.0191(13) 0.0096(7) 0.0484(9) C12 0.067(3) 0.161(7) 0.082(3) 0.038(4) -0.007(2) 0.030(3) C13 0.059(3) 0.139(6) 0.094(4) 0.050(4) 0.013(2) 0.023(3) C12' 0.134(5) 0.133(5) 0.064(3) 0.033(3) 0.022(3) 0.109(5) C13' 0.138(5) 0.142(6) 0.068(3) 0.039(3) 0.037(3) 0.113(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O2 1.9701(11) 25_556 ? Cu1 O2 1.9703(12) 11_556 ? Cu1 O1 1.9789(12) 23 ? Cu1 O1 1.9789(12) . ? Cu1 N1 2.1631(19) 20_556 ? Cu1 Cu1 2.6706(6) 25_556 ? O1 C1 1.236(2) . ? O2 C1 1.265(2) . ? O2 Cu1 1.9701(11) 25_556 ? N1 C13' 1.303(4) 22 ? N1 C13' 1.303(4) . ? N1 C13 1.366(4) 22 ? N1 C13 1.366(4) . ? N1 Cu1 2.1631(19) 21_556 ? N2 C8 1.343(2) 22 ? N2 C8 1.343(2) . ? C1 C2 1.498(3) . ? C2 C3 1.378(3) . ? C2 C7 1.390(2) . ? C3 C4 1.382(3) . ? C4 C5 1.366(3) . ? C5 C6 1.389(3) . ? C6 C7 1.383(3) . ? C6 C8 1.490(3) . ? C8 C9 1.383(3) . ? C9 C10 1.382(2) . ? C11 C12' 1.354(5) . ? C11 C12' 1.354(5) 22 ? C11 C12 1.356(5) . ? C11 C12 1.356(5) 22 ? C11 C10 1.485(4) . ? C10 C9 1.382(2) 22 ? C12 C13 1.395(6) . ? C12 C12 1.900(11) 22 ? C13 C13 1.923(10) 22 ? C12' C13' 1.364(5) . ? C12' C12' 1.805(9) 22 ? C13' C13' 1.771(10) 22 ? 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 O2 Cu1 O2 88.42(8) 25_556 11_556 ? O2 Cu1 O1 89.96(6) 25_556 23 ? O2 Cu1 O1 167.25(5) 11_556 23 ? O2 Cu1 O1 167.25(5) 25_556 . ? O2 Cu1 O1 89.96(6) 11_556 . ? O1 Cu1 O1 88.84(8) 23 . ? O2 Cu1 N1 94.02(6) 25_556 20_556 ? O2 Cu1 N1 94.02(6) 11_556 20_556 ? O1 Cu1 N1 98.71(6) 23 20_556 ? O1 Cu1 N1 98.71(6) . 20_556 ? O2 Cu1 Cu1 81.38(4) 25_556 25_556 ? O2 Cu1 Cu1 81.38(4) 11_556 25_556 ? O1 Cu1 Cu1 85.88(4) 23 25_556 ? O1 Cu1 Cu1 85.87(4) . 25_556 ? N1 Cu1 Cu1 173.54(6) 20_556 25_556 ? C1 O1 Cu1 120.52(10) . . ? C1 O2 Cu1 125.66(12) . 25_556 ? C13' N1 C13' 85.6(6) 22 . ? C13' N1 C13 59.2(3) 22 22 ? C13' N1 C13 116.4(3) . 22 ? C13' N1 C13 116.4(3) 22 . ? C13' N1 C13 59.2(3) . . ? C13 N1 C13 89.4(6) 22 . ? C13' N1 Cu1 124.6(2) 22 21_556 ? C13' N1 Cu1 124.6(2) . 21_556 ? C13 N1 Cu1 119.0(2) 22 21_556 ? C13 N1 Cu1 119.0(2) . 21_556 ? C8 N2 C8 118.4(2) 22 . ? O1 C1 O2 126.42(16) . . ? O1 C1 C2 118.31(15) . . ? O2 C1 C2 115.27(18) . . ? C3 C2 C7 119.00(19) . . ? C3 C2 C1 119.93(17) . . ? C7 C2 C1 121.07(18) . . ? C2 C3 C4 120.6(2) . . ? C5 C4 C3 119.6(2) . . ? C4 C5 C6 121.4(2) . . ? C7 C6 C5 118.25(18) . . ? C7 C6 C8 122.40(19) . . ? C5 C6 C8 119.35(18) . . ? C6 C7 C2 121.07(19) . . ? N2 C8 C9 122.07(16) . . ? N2 C8 C6 115.23(17) . . ? C9 C8 C6 122.61(15) . . ? C10 C9 C8 119.77(16) . . ? C12' C11 C12' 83.6(5) . 22 ? C12' C11 C12 60.2(3) . . ? C12' C11 C12 115.9(3) 22 . ? C12' C11 C12 115.9(3) . 22 ? C12' C11 C12 60.2(3) 22 22 ? C12 C11 C12 88.9(6) . 22 ? C12' C11 C10 124.3(2) . . ? C12' C11 C10 124.3(2) 22 . ? C12 C11 C10 119.8(2) . . ? C12 C11 C10 119.8(2) 22 . ? C9 C10 C9 117.9(2) 22 . ? C9 C10 C11 121.00(11) 22 . ? C9 C10 C11 121.00(11) . . ? C11 C12 C13 120.8(4) . . ? C11 C12 C12 45.5(3) . 22 ? C13 C12 C12 90.5(3) . 22 ? N1 C13 C12 121.3(4) . . ? N1 C13 C13 45.3(3) . 22 ? C12 C13 C13 89.5(3) . 22 ? C11 C12' C13' 122.1(3) . . ? C11 C12' C12' 48.2(3) . 22 ? C13' C12' C12' 89.3(3) . 22 ? N1 C13' C12' 123.3(4) . . ? N1 C13' C13' 47.2(3) . 22 ? C12' C13' C13' 90.7(3) . 22 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.261 _refine_diff_density_min -0.202 _refine_diff_density_rms 0.027 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.027 0.495 0.027 3658 1119 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 969330' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Pbca-Framework- _audit_creation_method 'Materials Studio' _audit_creation_date 2013-10-25 _audit_update_record 2013-10-25 _chemical_formula_sum 'Cu8 C391.681 H561.28 O81.92 N65.92' _chemical_formula_weight 8012.553 _cell_length_a 23.014(3) _cell_length_b 23.075(8) _cell_length_c 23.076(5) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 12255(5) _symmetry_int_tables_number 61 _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall -P_2ac_2ab loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Cu ? 1.200 C ? 1.200 H ? 1.200 O ? 1.200 N ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Cu1 Cu 0.0260 0.5151 0.9488 1.000 8 c ? d Uiso 0.05000 C2 C 0.4047 0.5378 0.5334 1.000 8 c ? d Uiso 0.05000 C3 C 0.3488 0.5588 0.5578 1.000 8 c ? d Uiso 0.05000 C4 C 0.3432 0.5653 0.6180 1.000 8 c ? d Uiso 0.05000 H5 H 0.3793 0.5556 0.6464 1.000 8 c ? d Uiso 0.05000 C6 C 0.2909 0.5837 0.6423 1.000 8 c ? d Uiso 0.05000 H7 H 0.2881 0.5887 0.6887 1.000 8 c ? d Uiso 0.05000 C8 C 0.2430 0.5968 0.6071 1.000 8 c ? d Uiso 0.05000 C9 C 0.2486 0.5917 0.5468 1.000 8 c ? d Uiso 0.05000 H10 H 0.2122 0.6023 0.5191 1.000 8 c ? d Uiso 0.05000 C11 C 0.3009 0.5721 0.5224 1.000 8 c ? d Uiso 0.05000 H12 H 0.3042 0.5677 0.4759 1.000 8 c ? d Uiso 0.05000 C13 C 0.1877 0.6165 0.6334 1.000 8 c ? d Uiso 0.05000 C14 C 0.1663 0.5900 0.6837 1.000 8 c ? d Uiso 0.05000 H15 H 0.1897 0.5540 0.7026 1.000 8 c ? d Uiso 0.05000 C16 C 0.1158 0.6112 0.7100 1.000 8 c ? d Uiso 0.05000 C17 C 0.0871 0.6587 0.6848 1.000 8 c ? d Uiso 0.05000 H18 H 0.0469 0.6743 0.7034 1.000 8 c ? d Uiso 0.05000 C19 C 0.1102 0.6856 0.6354 1.000 8 c ? d Uiso 0.05000 C20 C 0.0843 0.7397 0.6111 1.000 8 c ? d Uiso 0.05000 C21 C 0.0535 0.7795 0.6460 1.000 8 c ? d Uiso 0.05000 H22 H 0.0470 0.7711 0.6916 1.000 8 c ? d Uiso 0.05000 C23 C 0.0333 0.8321 0.6233 1.000 8 c ? d Uiso 0.05000 H24 H 0.0108 0.8621 0.6514 1.000 8 c ? d Uiso 0.05000 C25 C 0.0437 0.8465 0.5652 1.000 8 c ? d Uiso 0.05000 C26 C 0.0737 0.8065 0.5302 1.000 8 c ? d Uiso 0.05000 H27 H 0.0826 0.8162 0.4853 1.000 8 c ? d Uiso 0.05000 C28 C 0.0938 0.7540 0.5529 1.000 8 c ? d Uiso 0.05000 H29 H 0.1178 0.7245 0.5253 1.000 8 c ? d Uiso 0.05000 C30 C 0.0259 0.9040 0.5414 1.000 8 c ? d Uiso 0.05000 C31 C 0.0951 0.5864 0.7658 1.000 8 c ? d Uiso 0.05000 C32 C 0.0987 0.5267 0.7778 1.000 8 c ? d Uiso 0.05000 H33 H 0.1153 0.4967 0.7457 1.000 8 c ? d Uiso 0.05000 C34 C 0.0799 0.5054 0.8312 1.000 8 c ? d Uiso 0.05000 H35 H 0.0827 0.4591 0.8397 1.000 8 c ? d Uiso 0.05000 C36 C 0.0538 0.6005 0.8607 1.000 8 c ? d Uiso 0.05000 H37 H 0.0355 0.6299 0.8924 1.000 8 c ? d Uiso 0.05000 C38 C 0.0726 0.6232 0.8084 1.000 8 c ? d Uiso 0.05000 H39 H 0.0702 0.6697 0.8017 1.000 8 c ? d Uiso 0.05000 O40 O 0.4498 0.5406 0.5662 1.000 8 c ? d Uiso 0.05000 O41 O 0.4060 0.5168 0.4818 1.000 8 c ? d Uiso 0.05000 O42 O -0.0029 0.9395 0.5736 1.000 8 c ? d Uiso 0.05000 O43 O 0.0410 0.9159 0.4894 1.000 8 c ? d Uiso 0.05000 N44 N 0.0578 0.5425 0.8717 1.000 8 c ? d Uiso 0.05000 N45 N 0.1591 0.6631 0.6109 1.000 8 c ? d Uiso 0.05000 N46 N 0.0586 0.7989 0.8427 0.130 8 c ? d Uiso 0.05000 C47 C 0.1114 0.8042 0.8085 0.130 8 c ? d Uiso 0.05000 C48 C 0.0652 0.7695 0.8979 0.130 8 c ? d Uiso 0.05000 C49 C 0.0071 0.8207 0.8210 0.130 8 c ? d Uiso 0.05000 O50 O 0.0046 0.8449 0.7734 0.130 8 c ? d Uiso 0.05000 C51 C -0.0471 0.8140 0.8582 0.130 8 c ? d Uiso 0.05000 H52 H 0.1301 0.7610 0.7999 0.130 8 c ? d Uiso 0.05000 H53 H 0.1440 0.8305 0.8316 0.130 8 c ? d Uiso 0.05000 H54 H 0.1002 0.8253 0.7677 0.130 8 c ? d Uiso 0.05000 H55 H 0.0793 0.7242 0.8917 0.130 8 c ? d Uiso 0.05000 H56 H 0.0244 0.7694 0.9221 0.130 8 c ? d Uiso 0.05000 H57 H 0.0985 0.7915 0.9243 0.130 8 c ? d Uiso 0.05000 H58 H -0.0425 0.8357 0.9002 0.130 8 c ? d Uiso 0.05000 H59 H -0.0576 0.7682 0.8662 0.130 8 c ? d Uiso 0.05000 H60 H -0.0831 0.8341 0.8346 0.130 8 c ? d Uiso 0.05000 N61 N 0.1420 0.9424 0.7180 0.130 8 c ? d Uiso 0.05000 C62 C 0.1640 0.9274 0.6609 0.130 8 c ? d Uiso 0.05000 C63 C 0.1830 0.9352 0.7652 0.130 8 c ? d Uiso 0.05000 C64 C 0.0851 0.9610 0.7235 0.130 8 c ? d Uiso 0.05000 O65 O 0.0525 0.9656 0.6814 0.130 8 c ? d Uiso 0.05000 C66 C 0.0639 0.9758 0.7839 0.130 8 c ? d Uiso 0.05000 H67 H 0.1792 0.8821 0.6602 0.130 8 c ? d Uiso 0.05000 H68 H 0.2005 0.9560 0.6491 0.130 8 c ? d Uiso 0.05000 H69 H 0.1286 0.9330 0.6299 0.130 8 c ? d Uiso 0.05000 H70 H 0.1963 0.8894 0.7697 0.130 8 c ? d Uiso 0.05000 H71 H 0.1643 0.9496 0.8062 0.130 8 c ? d Uiso 0.05000 H72 H 0.2226 0.9609 0.7570 0.130 8 c ? d Uiso 0.05000 H73 H 0.0895 1.0109 0.8036 0.130 8 c ? d Uiso 0.05000 H74 H 0.0656 0.9382 0.8130 0.130 8 c ? d Uiso 0.05000 H75 H 0.0187 0.9902 0.7800 0.130 8 c ? d Uiso 0.05000 N76 N 0.4031 0.7814 0.2677 0.130 8 c ? d Uiso 0.05000 C77 C 0.3985 0.7683 0.3291 0.130 8 c ? d Uiso 0.05000 C78 C 0.3747 0.8346 0.2492 0.130 8 c ? d Uiso 0.05000 C79 C 0.4324 0.7433 0.2320 0.130 8 c ? d Uiso 0.05000 O80 O 0.4552 0.6985 0.2507 0.130 8 c ? d Uiso 0.05000 C81 C 0.4359 0.7587 0.1683 0.130 8 c ? d Uiso 0.05000 H82 H 0.3526 0.7656 0.3421 0.130 8 c ? d Uiso 0.05000 H83 H 0.4199 0.8023 0.3549 0.130 8 c ? d Uiso 0.05000 H84 H 0.4200 0.7267 0.3368 0.130 8 c ? d Uiso 0.05000 H85 H 0.3275 0.8325 0.2569 0.130 8 c ? d Uiso 0.05000 H86 H 0.3821 0.8429 0.2034 0.130 8 c ? d Uiso 0.05000 H87 H 0.3918 0.8719 0.2739 0.130 8 c ? d Uiso 0.05000 H88 H 0.4579 0.8004 0.1610 0.130 8 c ? d Uiso 0.05000 H89 H 0.3927 0.7610 0.1482 0.130 8 c ? d Uiso 0.05000 H90 H 0.4610 0.7244 0.1471 0.130 8 c ? d Uiso 0.05000 N91 N 0.3235 0.8197 0.7199 0.130 8 c ? d Uiso 0.05000 C92 C 0.3795 0.8311 0.7471 0.130 8 c ? d Uiso 0.05000 C93 C 0.3071 0.8597 0.6742 0.130 8 c ? d Uiso 0.05000 C94 C 0.2903 0.7736 0.7391 0.130 8 c ? d Uiso 0.05000 O95 O 0.3069 0.7415 0.7786 0.130 8 c ? d Uiso 0.05000 C96 C 0.2321 0.7635 0.7096 0.130 8 c ? d Uiso 0.05000 H97 H 0.3804 0.8752 0.7653 0.130 8 c ? d Uiso 0.05000 H98 H 0.4149 0.8270 0.7153 0.130 8 c ? d Uiso 0.05000 H99 H 0.3857 0.7992 0.7816 0.130 8 c ? d Uiso 0.05000 H100 H 0.3026 0.9043 0.6910 0.130 8 c ? d Uiso 0.05000 H101 H 0.2660 0.8470 0.6542 0.130 8 c ? d Uiso 0.05000 H102 H 0.3409 0.8605 0.6403 0.130 8 c ? d Uiso 0.05000 H103 H 0.2371 0.7552 0.6632 0.130 8 c ? d Uiso 0.05000 H104 H 0.2026 0.8007 0.7150 0.130 8 c ? d Uiso 0.05000 H105 H 0.2125 0.7253 0.7298 0.130 8 c ? d Uiso 0.05000 N106 N 0.2425 0.8765 0.4512 0.130 8 c ? d Uiso 0.05000 C107 C 0.2209 0.8488 0.5035 0.130 8 c ? d Uiso 0.05000 C108 C 0.2981 0.8550 0.4302 0.130 8 c ? d Uiso 0.05000 C109 C 0.2104 0.9204 0.4261 0.130 8 c ? d Uiso 0.05000 O110 O 0.1636 0.9368 0.4466 0.130 8 c ? d Uiso 0.05000 C111 C 0.2348 0.9481 0.3717 0.130 8 c ? d Uiso 0.05000 H112 H 0.2526 0.8534 0.5388 0.130 8 c ? d Uiso 0.05000 H113 H 0.2130 0.8023 0.4960 0.130 8 c ? d Uiso 0.05000 H114 H 0.1801 0.8700 0.5155 0.130 8 c ? d Uiso 0.05000 H115 H 0.3329 0.8628 0.4621 0.130 8 c ? d Uiso 0.05000 H116 H 0.3103 0.8759 0.3896 0.130 8 c ? d Uiso 0.05000 H117 H 0.2957 0.8078 0.4227 0.130 8 c ? d Uiso 0.05000 H118 H 0.2404 0.9164 0.3366 0.130 8 c ? d Uiso 0.05000 H119 H 0.2770 0.9690 0.3795 0.130 8 c ? d Uiso 0.05000 H120 H 0.2036 0.9811 0.3577 0.130 8 c ? d Uiso 0.05000 N121 N 0.6502 0.2028 0.7936 0.130 8 c ? d Uiso 0.05000 C122 C 0.5900 0.1870 0.8052 0.130 8 c ? d Uiso 0.05000 C123 C 0.6787 0.2364 0.8385 0.130 8 c ? d Uiso 0.05000 C124 C 0.6752 0.1861 0.7420 0.130 8 c ? d Uiso 0.05000 O125 O 0.6482 0.1578 0.7055 0.130 8 c ? d Uiso 0.05000 C126 C 0.7381 0.2038 0.7316 0.130 8 c ? d Uiso 0.05000 H127 H 0.5636 0.2261 0.8128 0.130 8 c ? d Uiso 0.05000 H128 H 0.5873 0.1589 0.8436 0.130 8 c ? d Uiso 0.05000 H129 H 0.5733 0.1636 0.7676 0.130 8 c ? d Uiso 0.05000 H130 H 0.6568 0.2785 0.8449 0.130 8 c ? d Uiso 0.05000 H131 H 0.7243 0.2444 0.8280 0.130 8 c ? d Uiso 0.05000 H132 H 0.6770 0.2128 0.8800 0.130 8 c ? d Uiso 0.05000 H133 H 0.7675 0.1860 0.7646 0.130 8 c ? d Uiso 0.05000 H134 H 0.7434 0.2512 0.7311 0.130 8 c ? d Uiso 0.05000 H135 H 0.7507 0.1864 0.6894 0.130 8 c ? d Uiso 0.05000 N136 N 0.7360 0.8926 0.0912 0.130 8 c ? d Uiso 0.05000 C137 C 0.7214 0.9302 0.1396 0.130 8 c ? d Uiso 0.05000 C138 C 0.7912 0.8623 0.0959 0.130 8 c ? d Uiso 0.05000 C139 C 0.6982 0.8889 0.0450 0.130 8 c ? d Uiso 0.05000 O140 O 0.6520 0.9163 0.0437 0.130 8 c ? d Uiso 0.05000 C141 C 0.7154 0.8493 -0.0047 0.130 8 c ? d Uiso 0.05000 H142 H 0.7555 0.9631 0.1461 0.130 8 c ? d Uiso 0.05000 H143 H 0.7170 0.9046 0.1796 0.130 8 c ? d Uiso 0.05000 H144 H 0.6800 0.9515 0.1299 0.130 8 c ? d Uiso 0.05000 H145 H 0.8278 0.8932 0.0978 0.130 8 c ? d Uiso 0.05000 H146 H 0.7981 0.8332 0.0593 0.130 8 c ? d Uiso 0.05000 H147 H 0.7924 0.8363 0.1359 0.130 8 c ? d Uiso 0.05000 H148 H 0.7207 0.8041 0.0093 0.130 8 c ? d Uiso 0.05000 H149 H 0.7562 0.8633 -0.0252 0.130 8 c ? d Uiso 0.05000 H150 H 0.6803 0.8513 -0.0366 0.130 8 c ? d Uiso 0.05000 N151 N 0.7547 0.4206 0.0247 0.130 8 c ? d Uiso 0.05000 C152 C 0.7792 0.3956 -0.0277 0.130 8 c ? d Uiso 0.05000 C153 C 0.6922 0.4297 0.0240 0.130 8 c ? d Uiso 0.05000 C154 C 0.7913 0.4343 0.0699 0.130 8 c ? d Uiso 0.05000 O155 O 0.8443 0.4257 0.0673 0.130 8 c ? d Uiso 0.05000 C156 C 0.7639 0.4606 0.1236 0.130 8 c ? d Uiso 0.05000 H157 H 0.7690 0.4230 -0.0653 0.130 8 c ? d Uiso 0.05000 H158 H 0.7612 0.3519 -0.0353 0.130 8 c ? d Uiso 0.05000 H159 H 0.8263 0.3926 -0.0222 0.130 8 c ? d Uiso 0.05000 H160 H 0.6797 0.4608 -0.0101 0.130 8 c ? d Uiso 0.05000 H161 H 0.6767 0.4462 0.0654 0.130 8 c ? d Uiso 0.05000 H162 H 0.6695 0.3885 0.0149 0.130 8 c ? d Uiso 0.05000 H163 H 0.7316 0.4315 0.1433 0.130 8 c ? d Uiso 0.05000 H164 H 0.7425 0.5022 0.1144 0.130 8 c ? d Uiso 0.05000 H165 H 0.7990 0.4679 0.1548 0.130 8 c ? d Uiso 0.05000 N166 N 0.9220 0.4166 0.7445 0.130 8 c ? d Uiso 0.05000 C167 C 0.9757 0.4320 0.7147 0.130 8 c ? d Uiso 0.05000 C168 C 0.8843 0.3765 0.7138 0.130 8 c ? d Uiso 0.05000 C169 C 0.9104 0.4408 0.7977 0.130 8 c ? d Uiso 0.05000 O170 O 0.9444 0.4751 0.8212 0.130 8 c ? d Uiso 0.05000 C171 C 0.8538 0.4237 0.8270 0.130 8 c ? d Uiso 0.05000 H172 H 0.9660 0.4512 0.6723 0.130 8 c ? d Uiso 0.05000 H173 H 1.0030 0.3932 0.7083 0.130 8 c ? d Uiso 0.05000 H174 H 0.9990 0.4635 0.7415 0.130 8 c ? d Uiso 0.05000 H175 H 0.8692 0.3954 0.6726 0.130 8 c ? d Uiso 0.05000 H176 H 0.8463 0.3650 0.7396 0.130 8 c ? d Uiso 0.05000 H177 H 0.9081 0.3362 0.7034 0.130 8 c ? d Uiso 0.05000 H178 H 0.8513 0.3767 0.8349 0.130 8 c ? d Uiso 0.05000 H179 H 0.8156 0.4363 0.8014 0.130 8 c ? d Uiso 0.05000 H180 H 0.8523 0.4463 0.8686 0.130 8 c ? d Uiso 0.05000 N181 N 0.3194 0.6076 0.0767 0.130 8 c ? d Uiso 0.05000 C182 C 0.3820 0.6095 0.0865 0.130 8 c ? d Uiso 0.05000 C183 C 0.2958 0.5508 0.0630 0.130 8 c ? d Uiso 0.05000 C184 C 0.2878 0.6585 0.0799 0.130 8 c ? d Uiso 0.05000 O185 O 0.3109 0.7055 0.0914 0.130 8 c ? d Uiso 0.05000 C186 C 0.2227 0.6545 0.0690 0.130 8 c ? d Uiso 0.05000 H187 H 0.4055 0.5929 0.0485 0.130 8 c ? d Uiso 0.05000 H188 H 0.3937 0.5827 0.1243 0.130 8 c ? d Uiso 0.05000 H189 H 0.3943 0.6546 0.0946 0.130 8 c ? d Uiso 0.05000 H190 H 0.3144 0.5339 0.0224 0.130 8 c ? d Uiso 0.05000 H191 H 0.2485 0.5523 0.0586 0.130 8 c ? d Uiso 0.05000 H192 H 0.3066 0.5196 0.0975 0.130 8 c ? d Uiso 0.05000 H193 H 0.2010 0.6255 0.1000 0.130 8 c ? d Uiso 0.05000 H194 H 0.2129 0.6389 0.0253 0.130 8 c ? d Uiso 0.05000 H195 H 0.2049 0.6983 0.0741 0.130 8 c ? d Uiso 0.05000 N196 N 0.0646 0.2599 0.4981 0.130 8 c ? d Uiso 0.05000 C197 C 0.0478 0.3017 0.4539 0.130 8 c ? d Uiso 0.05000 C198 C 0.1115 0.2207 0.4823 0.130 8 c ? d Uiso 0.05000 C199 C 0.0353 0.2597 0.5502 0.130 8 c ? d Uiso 0.05000 O200 O -0.0045 0.2942 0.5606 0.130 8 c ? d Uiso 0.05000 C201 C 0.0542 0.2152 0.5949 0.130 8 c ? d Uiso 0.05000 H202 H 0.0347 0.2791 0.4141 0.130 8 c ? d Uiso 0.05000 H203 H 0.0844 0.3309 0.4439 0.130 8 c ? d Uiso 0.05000 H204 H 0.0113 0.3271 0.4706 0.130 8 c ? d Uiso 0.05000 H205 H 0.0989 0.1934 0.4452 0.130 8 c ? d Uiso 0.05000 H206 H 0.1233 0.1925 0.5182 0.130 8 c ? d Uiso 0.05000 H207 H 0.1504 0.2456 0.4695 0.130 8 c ? d Uiso 0.05000 H208 H 0.1000 0.2205 0.6073 0.130 8 c ? d Uiso 0.05000 H209 H 0.0482 0.1705 0.5794 0.130 8 c ? d Uiso 0.05000 H210 H 0.0270 0.2218 0.6332 0.130 8 c ? d Uiso 0.05000 N211 N 0.7394 0.6283 0.5735 0.130 8 c ? d Uiso 0.05000 C212 C 0.7682 0.6377 0.5182 0.130 8 c ? d Uiso 0.05000 C213 C 0.6831 0.5999 0.5706 0.130 8 c ? d Uiso 0.05000 C214 C 0.7662 0.6472 0.6235 0.130 8 c ? d Uiso 0.05000 O215 O 0.8141 0.6716 0.6227 0.130 8 c ? d Uiso 0.05000 C216 C 0.7344 0.6368 0.6802 0.130 8 c ? d Uiso 0.05000 H217 H 0.7403 0.6636 0.4894 0.130 8 c ? d Uiso 0.05000 H218 H 0.7776 0.5959 0.4972 0.130 8 c ? d Uiso 0.05000 H219 H 0.8089 0.6608 0.5264 0.130 8 c ? d Uiso 0.05000 H220 H 0.6517 0.6263 0.5460 0.130 8 c ? d Uiso 0.05000 H221 H 0.6654 0.5921 0.6136 0.130 8 c ? d Uiso 0.05000 H222 H 0.6871 0.5577 0.5484 0.130 8 c ? d Uiso 0.05000 H223 H 0.7267 0.5904 0.6881 0.130 8 c ? d Uiso 0.05000 H224 H 0.6923 0.6592 0.6815 0.130 8 c ? d Uiso 0.05000 H225 H 0.7621 0.6538 0.7147 0.130 8 c ? d Uiso 0.05000 N226 N 0.6526 0.7078 0.1507 0.130 8 c ? d Uiso 0.05000 C227 C 0.5895 0.7042 0.1553 0.130 8 c ? d Uiso 0.05000 C228 C 0.6788 0.7592 0.1759 0.130 8 c ? d Uiso 0.05000 C229 C 0.6823 0.6640 0.1227 0.130 8 c ? d Uiso 0.05000 O230 O 0.6571 0.6215 0.1018 0.130 8 c ? d Uiso 0.05000 C231 C 0.7481 0.6697 0.1186 0.130 8 c ? d Uiso 0.05000 H232 H 0.5690 0.7423 0.1351 0.130 8 c ? d Uiso 0.05000 H233 H 0.5762 0.7023 0.2010 0.130 8 c ? d Uiso 0.05000 H234 H 0.5753 0.6646 0.1333 0.130 8 c ? d Uiso 0.05000 H235 H 0.6634 0.7989 0.1541 0.130 8 c ? d Uiso 0.05000 H236 H 0.7262 0.7577 0.1730 0.130 8 c ? d Uiso 0.05000 H237 H 0.6668 0.7628 0.2219 0.130 8 c ? d Uiso 0.05000 H238 H 0.7687 0.6717 0.1614 0.130 8 c ? d Uiso 0.05000 H239 H 0.7612 0.7085 0.0944 0.130 8 c ? d Uiso 0.05000 H240 H 0.7642 0.6311 0.0960 0.130 8 c ? d Uiso 0.05000 N241 N 0.3299 0.8100 0.9564 0.130 8 c ? d Uiso 0.05000 C242 C 0.3814 0.8001 0.9917 0.130 8 c ? d Uiso 0.05000 C243 C 0.2769 0.7827 0.9771 0.130 8 c ? d Uiso 0.05000 C244 C 0.3347 0.8428 0.9068 0.130 8 c ? d Uiso 0.05000 O245 O 0.3815 0.8644 0.8916 0.130 8 c ? d Uiso 0.05000 C246 C 0.2799 0.8517 0.8712 0.130 8 c ? d Uiso 0.05000 H247 H 0.3900 0.7533 0.9960 0.130 8 c ? d Uiso 0.05000 H248 H 0.3753 0.8186 1.0352 0.130 8 c ? d Uiso 0.05000 H249 H 0.4183 0.8213 0.9706 0.130 8 c ? d Uiso 0.05000 H250 H 0.2813 0.7350 0.9778 0.130 8 c ? d Uiso 0.05000 H251 H 0.2397 0.7940 0.9500 0.130 8 c ? d Uiso 0.05000 H252 H 0.2674 0.7969 1.0216 0.130 8 c ? d Uiso 0.05000 H253 H 0.2456 0.8737 0.8959 0.130 8 c ? d Uiso 0.05000 H254 H 0.2622 0.8105 0.8550 0.130 8 c ? d Uiso 0.05000 H255 H 0.2917 0.8790 0.8343 0.130 8 c ? d Uiso 0.05000 N256 N 0.8967 0.7495 0.0621 0.130 8 c ? d Uiso 0.05000 C257 C 0.9021 0.7829 0.0089 0.130 8 c ? d Uiso 0.05000 C258 C 0.8804 0.6890 0.0547 0.130 8 c ? d Uiso 0.05000 C259 C 0.9063 0.7767 0.1144 0.130 8 c ? d Uiso 0.05000 O260 O 0.9197 0.8285 0.1174 0.130 8 c ? d Uiso 0.05000 C261 C 0.8999 0.7401 0.1687 0.130 8 c ? d Uiso 0.05000 H262 H 0.8610 0.7819 -0.0154 0.130 8 c ? d Uiso 0.05000 H263 H 0.9369 0.7650 -0.0184 0.130 8 c ? d Uiso 0.05000 H264 H 0.9128 0.8277 0.0206 0.130 8 c ? d Uiso 0.05000 H265 H 0.8371 0.6852 0.0345 0.130 8 c ? d Uiso 0.05000 H266 H 0.8796 0.6661 0.0960 0.130 8 c ? d Uiso 0.05000 H267 H 0.9117 0.6668 0.0261 0.130 8 c ? d Uiso 0.05000 H268 H 0.9302 0.7032 0.1692 0.130 8 c ? d Uiso 0.05000 H269 H 0.8556 0.7229 0.1736 0.130 8 c ? d Uiso 0.05000 H270 H 0.9097 0.7683 0.2055 0.130 8 c ? d Uiso 0.05000 N271 N 0.0653 0.1799 0.2010 0.130 8 c ? d Uiso 0.05000 C272 C 0.0367 0.1331 0.1696 0.130 8 c ? d Uiso 0.05000 C273 C 0.1168 0.1634 0.2333 0.130 8 c ? d Uiso 0.05000 C274 C 0.0418 0.2351 0.1988 0.130 8 c ? d Uiso 0.05000 O275 O -0.0025 0.2460 0.1707 0.130 8 c ? d Uiso 0.05000 C276 C 0.0729 0.2825 0.2325 0.130 8 c ? d Uiso 0.05000 H277 H 0.0242 0.0980 0.1993 0.130 8 c ? d Uiso 0.05000 H278 H 0.0661 0.1152 0.1365 0.130 8 c ? d Uiso 0.05000 H279 H -0.0020 0.1509 0.1487 0.130 8 c ? d Uiso 0.05000 H280 H 0.1060 0.1315 0.2673 0.130 8 c ? d Uiso 0.05000 H281 H 0.1372 0.2010 0.2537 0.130 8 c ? d Uiso 0.05000 H282 H 0.1489 0.1430 0.2044 0.130 8 c ? d Uiso 0.05000 H283 H 0.1179 0.2886 0.2178 0.130 8 c ? d Uiso 0.05000 H284 H 0.0738 0.2733 0.2790 0.130 8 c ? d Uiso 0.05000 H285 H 0.0488 0.3229 0.2253 0.130 8 c ? d Uiso 0.05000 N286 N 0.2758 0.0921 0.1788 0.130 8 c ? d Uiso 0.05000 C287 C 0.2281 0.0782 0.1397 0.130 8 c ? d Uiso 0.05000 C288 C 0.3208 0.1293 0.1549 0.130 8 c ? d Uiso 0.05000 C289 C 0.2755 0.0692 0.2339 0.130 8 c ? d Uiso 0.05000 O290 O 0.2359 0.0374 0.2512 0.130 8 c ? d Uiso 0.05000 C291 C 0.3262 0.0847 0.2731 0.130 8 c ? d Uiso 0.05000 H292 H 0.2449 0.0570 0.1004 0.130 8 c ? d Uiso 0.05000 H293 H 0.2046 0.1179 0.1271 0.130 8 c ? d Uiso 0.05000 H294 H 0.1984 0.0488 0.1622 0.130 8 c ? d Uiso 0.05000 H295 H 0.3426 0.1082 0.1180 0.130 8 c ? d Uiso 0.05000 H296 H 0.3536 0.1399 0.1874 0.130 8 c ? d Uiso 0.05000 H297 H 0.3017 0.1702 0.1392 0.130 8 c ? d Uiso 0.05000 H298 H 0.3297 0.1318 0.2802 0.130 8 c ? d Uiso 0.05000 H299 H 0.3679 0.0694 0.2556 0.130 8 c ? d Uiso 0.05000 H300 H 0.3184 0.0635 0.3147 0.130 8 c ? d Uiso 0.05000 N301 N 0.5797 0.2285 0.0251 0.130 8 c ? d Uiso 0.05000 C302 C 0.6061 0.1793 0.0547 0.130 8 c ? d Uiso 0.05000 C303 C 0.5857 0.2842 0.0541 0.130 8 c ? d Uiso 0.05000 C304 C 0.5509 0.2194 -0.0264 0.130 8 c ? d Uiso 0.05000 O305 O 0.5472 0.1707 -0.0484 0.130 8 c ? d Uiso 0.05000 C306 C 0.5239 0.2720 -0.0556 0.130 8 c ? d Uiso 0.05000 H307 H 0.5878 0.1747 0.0984 0.130 8 c ? d Uiso 0.05000 H308 H 0.6535 0.1853 0.0583 0.130 8 c ? d Uiso 0.05000 H309 H 0.5970 0.1402 0.0294 0.130 8 c ? d Uiso 0.05000 H310 H 0.5639 0.2837 0.0965 0.130 8 c ? d Uiso 0.05000 H311 H 0.5672 0.3193 0.0283 0.130 8 c ? d Uiso 0.05000 H312 H 0.6321 0.2939 0.0617 0.130 8 c ? d Uiso 0.05000 H313 H 0.5565 0.3052 -0.0662 0.130 8 c ? d Uiso 0.05000 H314 H 0.4903 0.2923 -0.0286 0.130 8 c ? d Uiso 0.05000 H315 H 0.5038 0.2568 -0.0958 0.130 8 c ? d Uiso 0.05000 N316 N 0.2535 0.4129 0.4912 0.130 8 c ? d Uiso 0.05000 C317 C 0.2751 0.4126 0.5504 0.130 8 c ? d Uiso 0.05000 C318 C 0.1908 0.4086 0.4850 0.130 8 c ? d Uiso 0.05000 C319 C 0.2928 0.4163 0.4462 0.130 8 c ? d Uiso 0.05000 O320 O 0.3458 0.4194 0.4547 0.130 8 c ? d Uiso 0.05000 C321 C 0.2684 0.4162 0.3852 0.130 8 c ? d Uiso 0.05000 H322 H 0.2610 0.3729 0.5728 0.130 8 c ? d Uiso 0.05000 H323 H 0.2585 0.4505 0.5742 0.130 8 c ? d Uiso 0.05000 H324 H 0.3226 0.4142 0.5488 0.130 8 c ? d Uiso 0.05000 H325 H 0.1745 0.3672 0.5027 0.130 8 c ? d Uiso 0.05000 H326 H 0.1777 0.4116 0.4398 0.130 8 c ? d Uiso 0.05000 H327 H 0.1693 0.4439 0.5090 0.130 8 c ? d Uiso 0.05000 H328 H 0.2389 0.4530 0.3776 0.130 8 c ? d Uiso 0.05000 H329 H 0.2446 0.3760 0.3756 0.130 8 c ? d Uiso 0.05000 H330 H 0.3053 0.4198 0.3556 0.130 8 c ? d Uiso 0.05000 N331 N 0.5353 0.9743 0.3968 0.130 8 c ? d Uiso 0.05000 C332 C 0.5612 0.9470 0.4473 0.130 8 c ? d Uiso 0.05000 C333 C 0.5658 1.0251 0.3750 0.130 8 c ? d Uiso 0.05000 C334 C 0.4847 0.9515 0.3739 0.130 8 c ? d Uiso 0.05000 O335 O 0.4609 0.9083 0.3950 0.130 8 c ? d Uiso 0.05000 C336 C 0.4592 0.9816 0.3213 0.130 8 c ? d Uiso 0.05000 H337 H 0.5646 0.9784 0.4830 0.130 8 c ? d Uiso 0.05000 H338 H 0.6050 0.9307 0.4371 0.130 8 c ? d Uiso 0.05000 H339 H 0.5333 0.9107 0.4602 0.130 8 c ? d Uiso 0.05000 H340 H 0.5664 1.0601 0.4075 0.130 8 c ? d Uiso 0.05000 H341 H 0.5453 1.0417 0.3358 0.130 8 c ? d Uiso 0.05000 H342 H 0.6113 1.0141 0.3649 0.130 8 c ? d Uiso 0.05000 H343 H 0.4895 0.9818 0.2846 0.130 8 c ? d Uiso 0.05000 H344 H 0.4470 1.0268 0.3306 0.130 8 c ? d Uiso 0.05000 H345 H 0.4201 0.9575 0.3090 0.130 8 c ? d Uiso 0.05000 N346 N 0.2989 0.3281 0.7931 0.130 8 c ? d Uiso 0.05000 C347 C 0.2369 0.3398 0.7874 0.130 8 c ? d Uiso 0.05000 C348 C 0.3314 0.3272 0.7393 0.130 8 c ? d Uiso 0.05000 C349 C 0.3218 0.3180 0.8472 0.130 8 c ? d Uiso 0.05000 O350 O 0.2914 0.3191 0.8912 0.130 8 c ? d Uiso 0.05000 C351 C 0.3867 0.3057 0.8510 0.130 8 c ? d Uiso 0.05000 H352 H 0.2163 0.3076 0.7589 0.130 8 c ? d Uiso 0.05000 H353 H 0.2298 0.3834 0.7691 0.130 8 c ? d Uiso 0.05000 H354 H 0.2174 0.3375 0.8304 0.130 8 c ? d Uiso 0.05000 H355 H 0.3158 0.2923 0.7106 0.130 8 c ? d Uiso 0.05000 H356 H 0.3778 0.3207 0.7471 0.130 8 c ? d Uiso 0.05000 H357 H 0.3259 0.3687 0.7161 0.130 8 c ? d Uiso 0.05000 H358 H 0.4129 0.3419 0.8342 0.130 8 c ? d Uiso 0.05000 H359 H 0.3988 0.2663 0.8272 0.130 8 c ? d Uiso 0.05000 H360 H 0.3971 0.2996 0.8968 0.130 8 c ? d Uiso 0.05000 N361 N 0.8025 0.2686 0.1354 0.130 8 c ? d Uiso 0.05000 C362 C 0.7873 0.2764 0.0749 0.130 8 c ? d Uiso 0.05000 C363 C 0.8584 0.2413 0.1461 0.130 8 c ? d Uiso 0.05000 C364 C 0.7637 0.2862 0.1774 0.130 8 c ? d Uiso 0.05000 O365 O 0.7166 0.3089 0.1652 0.130 8 c ? d Uiso 0.05000 C366 C 0.7813 0.2770 0.2401 0.130 8 c ? d Uiso 0.05000 H367 H 0.7874 0.2343 0.0522 0.130 8 c ? d Uiso 0.05000 H368 H 0.8187 0.3055 0.0536 0.130 8 c ? d Uiso 0.05000 H369 H 0.7438 0.2956 0.0729 0.130 8 c ? d Uiso 0.05000 H370 H 0.8595 0.1968 0.1284 0.130 8 c ? d Uiso 0.05000 H371 H 0.8679 0.2392 0.1923 0.130 8 c ? d Uiso 0.05000 H372 H 0.8934 0.2661 0.1249 0.130 8 c ? d Uiso 0.05000 H373 H 0.8216 0.3002 0.2510 0.130 8 c ? d Uiso 0.05000 H374 H 0.7876 0.2308 0.2502 0.130 8 c ? d Uiso 0.05000 H375 H 0.7460 0.2941 0.2670 0.130 8 c ? d Uiso 0.05000 N376 N 0.8338 0.7308 0.3255 0.130 8 c ? d Uiso 0.05000 C377 C 0.7747 0.7445 0.3076 0.130 8 c ? d Uiso 0.05000 C378 C 0.8630 0.7754 0.3591 0.130 8 c ? d Uiso 0.05000 C379 C 0.8579 0.6783 0.3092 0.130 8 c ? d Uiso 0.05000 O380 O 0.8306 0.6425 0.2802 0.130 8 c ? d Uiso 0.05000 C381 C 0.9199 0.6660 0.3286 0.130 8 c ? d Uiso 0.05000 H382 H 0.7740 0.7848 0.2820 0.130 8 c ? d Uiso 0.05000 H383 H 0.7464 0.7502 0.3456 0.130 8 c ? d Uiso 0.05000 H384 H 0.7585 0.7084 0.2814 0.130 8 c ? d Uiso 0.05000 H385 H 0.8679 0.8157 0.3338 0.130 8 c ? d Uiso 0.05000 H386 H 0.9061 0.7611 0.3730 0.130 8 c ? d Uiso 0.05000 H387 H 0.8373 0.7860 0.3979 0.130 8 c ? d Uiso 0.05000 H388 H 0.9240 0.6662 0.3759 0.130 8 c ? d Uiso 0.05000 H389 H 0.9509 0.6977 0.3111 0.130 8 c ? d Uiso 0.05000 H390 H 0.9313 0.6228 0.3126 0.130 8 c ? d Uiso 0.05000 N391 N 0.6782 0.1277 0.2337 0.130 8 c ? d Uiso 0.05000 C392 C 0.6748 0.1160 0.2954 0.130 8 c ? d Uiso 0.05000 C393 C 0.6479 0.1796 0.2143 0.130 8 c ? d Uiso 0.05000 C394 C 0.7082 0.0896 0.1985 0.130 8 c ? d Uiso 0.05000 O395 O 0.7326 0.0461 0.2180 0.130 8 c ? d Uiso 0.05000 C396 C 0.7103 0.1035 0.1343 0.130 8 c ? d Uiso 0.05000 H397 H 0.6291 0.1122 0.3091 0.130 8 c ? d Uiso 0.05000 H398 H 0.6955 0.1513 0.3201 0.130 8 c ? d Uiso 0.05000 H399 H 0.6977 0.0752 0.3039 0.130 8 c ? d Uiso 0.05000 H400 H 0.6008 0.1762 0.2227 0.130 8 c ? d Uiso 0.05000 H401 H 0.6544 0.1869 0.1681 0.130 8 c ? d Uiso 0.05000 H402 H 0.6641 0.2180 0.2378 0.130 8 c ? d Uiso 0.05000 H403 H 0.7309 0.1457 0.1258 0.130 8 c ? d Uiso 0.05000 H404 H 0.6667 0.1040 0.1149 0.130 8 c ? d Uiso 0.05000 H405 H 0.7362 0.0694 0.1136 0.130 8 c ? d Uiso 0.05000 N406 N 0.9567 0.4985 0.4489 0.130 8 c ? d Uiso 0.05000 C407 C 0.9071 0.5229 0.4180 0.130 8 c ? d Uiso 0.05000 C408 C 0.9477 0.4411 0.4731 0.130 8 c ? d Uiso 0.05000 C409 C 1.0071 0.5308 0.4536 0.130 8 c ? d Uiso 0.05000 O410 O 1.0115 0.5797 0.4322 0.130 8 c ? d Uiso 0.05000 C411 C 1.0575 0.5037 0.4863 0.130 8 c ? d Uiso 0.05000 H412 H 0.8689 0.5252 0.4466 0.130 8 c ? d Uiso 0.05000 H413 H 0.8962 0.4959 0.3803 0.130 8 c ? d Uiso 0.05000 H414 H 0.9190 0.5666 0.4036 0.130 8 c ? d Uiso 0.05000 H415 H 0.9128 0.4416 0.5058 0.130 8 c ? d Uiso 0.05000 H416 H 0.9873 0.4246 0.4933 0.130 8 c ? d Uiso 0.05000 H417 H 0.9346 0.4104 0.4390 0.130 8 c ? d Uiso 0.05000 H418 H 1.0721 0.4628 0.4665 0.130 8 c ? d Uiso 0.05000 H419 H 1.0464 0.4948 0.5316 0.130 8 c ? d Uiso 0.05000 H420 H 1.0935 0.5348 0.4851 0.130 8 c ? d Uiso 0.05000 N421 N 0.9050 0.0486 0.2228 0.130 8 c ? d Uiso 0.05000 C422 C 0.8959 0.1061 0.2474 0.130 8 c ? d Uiso 0.05000 C423 C 0.8817 0.0401 0.1651 0.130 8 c ? d Uiso 0.05000 C424 C 0.9336 0.0071 0.2551 0.130 8 c ? d Uiso 0.05000 O425 O 0.9519 0.0173 0.3042 0.130 8 c ? d Uiso 0.05000 C426 C 0.9419 -0.0524 0.2278 0.130 8 c ? d Uiso 0.05000 H427 H 0.8492 0.1164 0.2489 0.130 8 c ? d Uiso 0.05000 H428 H 0.9182 0.1393 0.2212 0.130 8 c ? d Uiso 0.05000 H429 H 0.9139 0.1062 0.2912 0.130 8 c ? d Uiso 0.05000 H430 H 0.8340 0.0452 0.1648 0.130 8 c ? d Uiso 0.05000 H431 H 0.8923 -0.0030 0.1486 0.130 8 c ? d Uiso 0.05000 H432 H 0.8999 0.0726 0.1352 0.130 8 c ? d Uiso 0.05000 H433 H 0.9672 -0.0501 0.1876 0.130 8 c ? d Uiso 0.05000 H434 H 0.9001 -0.0734 0.2180 0.130 8 c ? d Uiso 0.05000 H435 H 0.9656 -0.0791 0.2590 0.130 8 c ? d Uiso 0.05000 N436 N 0.3132 0.2490 0.3538 0.130 8 c ? d Uiso 0.05000 C437 C 0.3095 0.2800 0.2991 0.130 8 c ? d Uiso 0.05000 C438 C 0.3664 0.2582 0.3864 0.130 8 c ? d Uiso 0.05000 C439 C 0.2678 0.2133 0.3702 0.130 8 c ? d Uiso 0.05000 O440 O 0.2239 0.2073 0.3400 0.130 8 c ? d Uiso 0.05000 C441 C 0.2737 0.1816 0.4275 0.130 8 c ? d Uiso 0.05000 H442 H 0.3462 0.2682 0.2709 0.130 8 c ? d Uiso 0.05000 H443 H 0.3104 0.3273 0.3065 0.130 8 c ? d Uiso 0.05000 H444 H 0.2685 0.2681 0.2783 0.130 8 c ? d Uiso 0.05000 H445 H 0.4046 0.2427 0.3621 0.130 8 c ? d Uiso 0.05000 H446 H 0.3650 0.2356 0.4279 0.130 8 c ? d Uiso 0.05000 H447 H 0.3727 0.3049 0.3949 0.130 8 c ? d Uiso 0.05000 H448 H 0.2784 0.2118 0.4640 0.130 8 c ? d Uiso 0.05000 H449 H 0.3111 0.1520 0.4278 0.130 8 c ? d Uiso 0.05000 H450 H 0.2338 0.1563 0.4336 0.130 8 c ? d Uiso 0.05000 N451 N 0.1000 0.2377 0.0333 0.130 8 c ? d Uiso 0.05000 C452 C 0.0515 0.2004 0.0174 0.130 8 c ? d Uiso 0.05000 C453 C 0.0846 0.2969 0.0488 0.130 8 c ? d Uiso 0.05000 C454 C 0.1558 0.2156 0.0320 0.130 8 c ? d Uiso 0.05000 O455 O 0.1658 0.1648 0.0180 0.130 8 c ? d Uiso 0.05000 C456 C 0.2051 0.2562 0.0488 0.130 8 c ? d Uiso 0.05000 H457 H 0.0274 0.2191 -0.0192 0.130 8 c ? d Uiso 0.05000 H458 H 0.0215 0.1951 0.0540 0.130 8 c ? d Uiso 0.05000 H459 H 0.0691 0.1580 0.0052 0.130 8 c ? d Uiso 0.05000 H460 H 0.0644 0.3196 0.0120 0.130 8 c ? d Uiso 0.05000 H461 H 0.1227 0.3215 0.0626 0.130 8 c ? d Uiso 0.05000 H462 H 0.0528 0.2968 0.0845 0.130 8 c ? d Uiso 0.05000 H463 H 0.2003 0.2726 0.0931 0.130 8 c ? d Uiso 0.05000 H464 H 0.2080 0.2938 0.0197 0.130 8 c ? d Uiso 0.05000 H465 H 0.2456 0.2313 0.0459 0.130 8 c ? d Uiso 0.05000 N466 N 0.6553 0.5336 0.2639 0.130 8 c ? d Uiso 0.05000 C467 C 0.6221 0.5026 0.2201 0.130 8 c ? d Uiso 0.05000 C468 C 0.7163 0.5432 0.2503 0.130 8 c ? d Uiso 0.05000 C469 C 0.6278 0.5507 0.3141 0.130 8 c ? d Uiso 0.05000 O470 O 0.5758 0.5408 0.3229 0.130 8 c ? d Uiso 0.05000 C471 C 0.6643 0.5828 0.3587 0.130 8 c ? d Uiso 0.05000 H472 H 0.6418 0.4600 0.2114 0.130 8 c ? d Uiso 0.05000 H473 H 0.6210 0.5276 0.1795 0.130 8 c ? d Uiso 0.05000 H474 H 0.5778 0.4969 0.2362 0.130 8 c ? d Uiso 0.05000 H475 H 0.7396 0.5016 0.2458 0.130 8 c ? d Uiso 0.05000 H476 H 0.7376 0.5688 0.2839 0.130 8 c ? d Uiso 0.05000 H477 H 0.7205 0.5666 0.2090 0.130 8 c ? d Uiso 0.05000 H478 H 0.6825 0.6233 0.3414 0.130 8 c ? d Uiso 0.05000 H479 H 0.7004 0.5561 0.3747 0.130 8 c ? d Uiso 0.05000 H480 H 0.6355 0.5934 0.3949 0.130 8 c ? d Uiso 0.05000 N481 N 0.7437 0.2867 0.5917 0.130 8 c ? d Uiso 0.05000 C482 C 0.7962 0.3120 0.6163 0.130 8 c ? d Uiso 0.05000 C483 C 0.7527 0.2361 0.5554 0.130 8 c ? d Uiso 0.05000 C484 C 0.6906 0.3121 0.6032 0.130 8 c ? d Uiso 0.05000 O485 O 0.6862 0.3555 0.6343 0.130 8 c ? d Uiso 0.05000 C486 C 0.6370 0.2844 0.5764 0.130 8 c ? d Uiso 0.05000 H487 H 0.8268 0.3244 0.5819 0.130 8 c ? d Uiso 0.05000 H488 H 0.8178 0.2807 0.6452 0.130 8 c ? d Uiso 0.05000 H489 H 0.7836 0.3505 0.6410 0.130 8 c ? d Uiso 0.05000 H490 H 0.7794 0.2470 0.5173 0.130 8 c ? d Uiso 0.05000 H491 H 0.7114 0.2181 0.5405 0.130 8 c ? d Uiso 0.05000 H492 H 0.7760 0.2020 0.5796 0.130 8 c ? d Uiso 0.05000 H493 H 0.6313 0.2391 0.5903 0.130 8 c ? d Uiso 0.05000 H494 H 0.6387 0.2850 0.5289 0.130 8 c ? d Uiso 0.05000 H495 H 0.5993 0.3096 0.5907 0.130 8 c ? d Uiso 0.05000 N496 N 0.4439 0.0312 0.5609 0.130 8 c ? d Uiso 0.05000 C497 C 0.4869 0.0771 0.5677 0.130 8 c ? d Uiso 0.05000 C498 C 0.4423 -0.0115 0.6070 0.130 8 c ? d Uiso 0.05000 C499 C 0.4092 0.0307 0.5122 0.130 8 c ? d Uiso 0.05000 O500 O 0.4132 0.0683 0.4744 0.130 8 c ? d Uiso 0.05000 C501 C 0.3650 -0.0182 0.5069 0.130 8 c ? d Uiso 0.05000 H502 H 0.5308 0.0585 0.5717 0.130 8 c ? d Uiso 0.05000 H503 H 0.4776 0.1030 0.6066 0.130 8 c ? d Uiso 0.05000 H504 H 0.4848 0.1050 0.5295 0.130 8 c ? d Uiso 0.05000 H505 H 0.4839 -0.0351 0.6101 0.130 8 c ? d Uiso 0.05000 H506 H 0.4074 -0.0430 0.6003 0.130 8 c ? d Uiso 0.05000 H507 H 0.4348 0.0101 0.6489 0.130 8 c ? d Uiso 0.05000 H508 H 0.3338 -0.0183 0.5428 0.130 8 c ? d Uiso 0.05000 H509 H 0.3861 -0.0610 0.5053 0.130 8 c ? d Uiso 0.05000 H510 H 0.3413 -0.0113 0.4665 0.130 8 c ? d Uiso 0.05000 N511 N 0.7666 0.0839 0.4943 0.130 8 c ? d Uiso 0.05000 C512 C 0.8076 0.1007 0.4494 0.130 8 c ? d Uiso 0.05000 C513 C 0.7055 0.0893 0.4791 0.130 8 c ? d Uiso 0.05000 C514 C 0.7876 0.0653 0.5470 0.130 8 c ? d Uiso 0.05000 O515 O 0.8403 0.0622 0.5571 0.130 8 c ? d Uiso 0.05000 C516 C 0.7432 0.0484 0.5927 0.130 8 c ? d Uiso 0.05000 H517 H 0.7999 0.1460 0.4361 0.130 8 c ? d Uiso 0.05000 H518 H 0.8027 0.0724 0.4113 0.130 8 c ? d Uiso 0.05000 H519 H 0.8515 0.0963 0.4668 0.130 8 c ? d Uiso 0.05000 H520 H 0.6940 0.1348 0.4699 0.130 8 c ? d Uiso 0.05000 H521 H 0.6775 0.0736 0.5139 0.130 8 c ? d Uiso 0.05000 H522 H 0.6959 0.0638 0.4399 0.130 8 c ? d Uiso 0.05000 H523 H 0.7152 0.0126 0.5784 0.130 8 c ? d Uiso 0.05000 H524 H 0.7151 0.0851 0.6047 0.130 8 c ? d Uiso 0.05000 H525 H 0.7675 0.0343 0.6309 0.130 8 c ? d Uiso 0.05000 N526 N 0.8373 0.7959 0.7702 0.130 8 c ? d Uiso 0.05000 C527 C 0.8459 0.8452 0.7317 0.130 8 c ? d Uiso 0.05000 C528 C 0.8667 0.7427 0.7533 0.130 8 c ? d Uiso 0.05000 C529 C 0.8024 0.8024 0.8183 0.130 8 c ? d Uiso 0.05000 O530 O 0.7784 0.8490 0.8298 0.130 8 c ? d Uiso 0.05000 C531 C 0.7945 0.7498 0.8571 0.130 8 c ? d Uiso 0.05000 H532 H 0.8315 0.8343 0.6877 0.130 8 c ? d Uiso 0.05000 H533 H 0.8921 0.8575 0.7303 0.130 8 c ? d Uiso 0.05000 H534 H 0.8203 0.8816 0.7483 0.130 8 c ? d Uiso 0.05000 H535 H 0.8505 0.7270 0.7113 0.130 8 c ? d Uiso 0.05000 H536 H 0.8604 0.7085 0.7854 0.130 8 c ? d Uiso 0.05000 H537 H 0.9138 0.7505 0.7487 0.130 8 c ? d Uiso 0.05000 H538 H 0.8361 0.7343 0.8748 0.130 8 c ? d Uiso 0.05000 H539 H 0.7739 0.7134 0.8342 0.130 8 c ? d Uiso 0.05000 H540 H 0.7664 0.7630 0.8929 0.130 8 c ? d Uiso 0.05000 N541 N 0.2309 0.5633 0.8602 0.130 8 c ? d Uiso 0.05000 C542 C 0.2262 0.5027 0.8776 0.130 8 c ? d Uiso 0.05000 C543 C 0.2687 0.5745 0.8112 0.130 8 c ? d Uiso 0.05000 C544 C 0.2008 0.6050 0.8910 0.130 8 c ? d Uiso 0.05000 O545 O 0.1697 0.5924 0.9326 0.130 8 c ? d Uiso 0.05000 C546 C 0.2072 0.6677 0.8715 0.130 8 c ? d Uiso 0.05000 H547 H 0.2694 0.4850 0.8880 0.130 8 c ? d Uiso 0.05000 H548 H 0.2070 0.4767 0.8425 0.130 8 c ? d Uiso 0.05000 H549 H 0.1981 0.5006 0.9157 0.130 8 c ? d Uiso 0.05000 H550 H 0.3139 0.5619 0.8208 0.130 8 c ? d Uiso 0.05000 H551 H 0.2681 0.6203 0.7991 0.130 8 c ? d Uiso 0.05000 H552 H 0.2544 0.5489 0.7735 0.130 8 c ? d Uiso 0.05000 H553 H 0.1925 0.6740 0.8267 0.130 8 c ? d Uiso 0.05000 H554 H 0.2525 0.6828 0.8745 0.130 8 c ? d Uiso 0.05000 H555 H 0.1801 0.6942 0.9000 0.130 8 c ? d Uiso 0.05000 N556 N 0.5342 0.2287 0.3916 0.130 8 c ? d Uiso 0.05000 C557 C 0.5036 0.1807 0.4191 0.130 8 c ? d Uiso 0.05000 C558 C 0.5653 0.2672 0.4306 0.130 8 c ? d Uiso 0.05000 C559 C 0.5312 0.2349 0.3324 0.130 8 c ? d Uiso 0.05000 O560 O 0.5036 0.2006 0.3019 0.130 8 c ? d Uiso 0.05000 C561 C 0.5637 0.2857 0.3056 0.130 8 c ? d Uiso 0.05000 H562 H 0.4721 0.1972 0.4509 0.130 8 c ? d Uiso 0.05000 H563 H 0.5346 0.1519 0.4414 0.130 8 c ? d Uiso 0.05000 H564 H 0.4809 0.1564 0.3854 0.130 8 c ? d Uiso 0.05000 H565 H 0.5350 0.2889 0.4607 0.130 8 c ? d Uiso 0.05000 H566 H 0.5891 0.3006 0.4068 0.130 8 c ? d Uiso 0.05000 H567 H 0.5967 0.2424 0.4567 0.130 8 c ? d Uiso 0.05000 H568 H 0.6106 0.2839 0.3146 0.130 8 c ? d Uiso 0.05000 H569 H 0.5472 0.3276 0.3213 0.130 8 c ? d Uiso 0.05000 H570 H 0.5570 0.2833 0.2589 0.130 8 c ? d Uiso 0.05000 N571 N 0.4342 0.6068 0.7860 0.130 8 c ? d Uiso 0.05000 C572 C 0.4270 0.6497 0.7403 0.130 8 c ? d Uiso 0.05000 C573 C 0.4221 0.6273 0.8441 0.130 8 c ? d Uiso 0.05000 C574 C 0.4521 0.5514 0.7717 0.130 8 c ? d Uiso 0.05000 O575 O 0.4620 0.5371 0.7212 0.130 8 c ? d Uiso 0.05000 C576 C 0.4592 0.5081 0.8207 0.130 8 c ? d Uiso 0.05000 H577 H 0.4551 0.6875 0.7484 0.130 8 c ? d Uiso 0.05000 H578 H 0.3815 0.6645 0.7382 0.130 8 c ? d Uiso 0.05000 H579 H 0.4390 0.6293 0.6993 0.130 8 c ? d Uiso 0.05000 H580 H 0.4523 0.6623 0.8565 0.130 8 c ? d Uiso 0.05000 H581 H 0.4259 0.5922 0.8756 0.130 8 c ? d Uiso 0.05000 H582 H 0.3776 0.6449 0.8466 0.130 8 c ? d Uiso 0.05000 H583 H 0.4184 0.5011 0.8443 0.130 8 c ? d Uiso 0.05000 H584 H 0.4924 0.5221 0.8519 0.130 8 c ? d Uiso 0.05000 H585 H 0.4729 0.4669 0.8015 0.130 8 c ? d Uiso 0.05000 N586 N 0.0984 0.2030 0.8305 0.130 8 c ? d Uiso 0.05000 C587 C 0.1061 0.2593 0.8580 0.130 8 c ? d Uiso 0.05000 C588 C 0.0925 0.1540 0.8696 0.130 8 c ? d Uiso 0.05000 C589 C 0.0980 0.1997 0.7710 0.130 8 c ? d Uiso 0.05000 O590 O 0.1036 0.2432 0.7403 0.130 8 c ? d Uiso 0.05000 C591 C 0.0900 0.1400 0.7441 0.130 8 c ? d Uiso 0.05000 H592 H 0.1447 0.2588 0.8862 0.130 8 c ? d Uiso 0.05000 H593 H 0.0677 0.2703 0.8843 0.130 8 c ? d Uiso 0.05000 H594 H 0.1116 0.2918 0.8241 0.130 8 c ? d Uiso 0.05000 H595 H 0.1321 0.1484 0.8959 0.130 8 c ? d Uiso 0.05000 H596 H 0.0844 0.1138 0.8460 0.130 8 c ? d Uiso 0.05000 H597 H 0.0559 0.1612 0.8996 0.130 8 c ? d Uiso 0.05000 H598 H 0.0487 0.1198 0.7569 0.130 8 c ? d Uiso 0.05000 H599 H 0.1254 0.1102 0.7560 0.130 8 c ? d Uiso 0.05000 H600 H 0.0901 0.1458 0.6972 0.130 8 c ? d Uiso 0.05000 N601 N 0.3798 0.7458 0.5359 0.130 8 c ? d Uiso 0.05000 C602 C 0.3491 0.7239 0.5864 0.130 8 c ? d Uiso 0.05000 C603 C 0.3649 0.7180 0.4815 0.130 8 c ? d Uiso 0.05000 C604 C 0.4203 0.7894 0.5428 0.130 8 c ? d Uiso 0.05000 O605 O 0.4311 0.8108 0.5905 0.130 8 c ? d Uiso 0.05000 C606 C 0.4515 0.8108 0.4889 0.130 8 c ? d Uiso 0.05000 H607 H 0.3567 0.6769 0.5914 0.130 8 c ? d Uiso 0.05000 H608 H 0.3020 0.7314 0.5821 0.130 8 c ? d Uiso 0.05000 H609 H 0.3654 0.7470 0.6243 0.130 8 c ? d Uiso 0.05000 H610 H 0.3761 0.6715 0.4823 0.130 8 c ? d Uiso 0.05000 H611 H 0.3877 0.7383 0.4453 0.130 8 c ? d Uiso 0.05000 H612 H 0.3178 0.7214 0.4735 0.130 8 c ? d Uiso 0.05000 H613 H 0.4211 0.8283 0.4567 0.130 8 c ? d Uiso 0.05000 H614 H 0.4769 0.7761 0.4682 0.130 8 c ? d Uiso 0.05000 H615 H 0.4811 0.8455 0.5023 0.130 8 c ? d Uiso 0.05000 N616 N 0.6159 0.3773 0.7840 0.130 8 c ? d Uiso 0.05000 C617 C 0.5867 0.3451 0.7384 0.130 8 c ? d Uiso 0.05000 C618 C 0.6755 0.3944 0.7717 0.130 8 c ? d Uiso 0.05000 C619 C 0.5865 0.3885 0.8348 0.130 8 c ? d Uiso 0.05000 O620 O 0.5358 0.3723 0.8425 0.130 8 c ? d Uiso 0.05000 C621 C 0.6188 0.4221 0.8814 0.130 8 c ? d Uiso 0.05000 H622 H 0.6112 0.3054 0.7278 0.130 8 c ? d Uiso 0.05000 H623 H 0.5830 0.3719 0.6991 0.130 8 c ? d Uiso 0.05000 H624 H 0.5433 0.3335 0.7538 0.130 8 c ? d Uiso 0.05000 H625 H 0.7035 0.3560 0.7653 0.130 8 c ? d Uiso 0.05000 H626 H 0.6937 0.4205 0.8067 0.130 8 c ? d Uiso 0.05000 H627 H 0.6772 0.4203 0.7317 0.130 8 c ? d Uiso 0.05000 H628 H 0.6324 0.4653 0.8664 0.130 8 c ? d Uiso 0.05000 H629 H 0.6577 0.3988 0.8964 0.130 8 c ? d Uiso 0.05000 H630 H 0.5888 0.4275 0.9177 0.130 8 c ? d Uiso 0.05000 N631 N 0.0734 0.9749 0.0342 0.130 8 c ? d Uiso 0.05000 C632 C 0.1187 1.0175 0.0225 0.130 8 c ? d Uiso 0.05000 C633 C 0.0309 0.9916 0.0775 0.130 8 c ? d Uiso 0.05000 C634 C 0.0742 0.9226 0.0049 0.130 8 c ? d Uiso 0.05000 O635 O 0.1121 0.9111 -0.0312 0.130 8 c ? d Uiso 0.05000 C636 C 0.0262 0.8794 0.0187 0.130 8 c ? d Uiso 0.05000 H637 H 0.1426 1.0280 0.0624 0.130 8 c ? d Uiso 0.05000 H638 H 0.0996 1.0577 0.0051 0.130 8 c ? d Uiso 0.05000 H639 H 0.1486 0.9989 -0.0093 0.130 8 c ? d Uiso 0.05000 H640 H 0.0518 0.9982 0.1199 0.130 8 c ? d Uiso 0.05000 H641 H -0.0030 0.9588 0.0821 0.130 8 c ? d Uiso 0.05000 H642 H 0.0100 1.0329 0.0652 0.130 8 c ? d Uiso 0.05000 H643 H -0.0172 0.8971 0.0094 0.130 8 c ? d Uiso 0.05000 H644 H 0.0272 0.8658 0.0641 0.130 8 c ? d Uiso 0.05000 H645 H 0.0334 0.8413 -0.0088 0.130 8 c ? d Uiso 0.05000 N646 N 0.8832 0.5516 0.6598 0.130 8 c ? d Uiso 0.05000 C647 C 0.9000 0.5802 0.7134 0.130 8 c ? d Uiso 0.05000 C648 C 0.9200 0.5639 0.6102 0.130 8 c ? d Uiso 0.05000 C649 C 0.8346 0.5163 0.6593 0.130 8 c ? d Uiso 0.05000 O650 O 0.8051 0.5081 0.7031 0.130 8 c ? d Uiso 0.05000 C651 C 0.8187 0.4876 0.6023 0.130 8 c ? d Uiso 0.05000 H652 H 0.9008 0.6276 0.7075 0.130 8 c ? d Uiso 0.05000 H653 H 0.9435 0.5657 0.7271 0.130 8 c ? d Uiso 0.05000 H654 H 0.8680 0.5687 0.7464 0.130 8 c ? d Uiso 0.05000 H655 H 0.9188 0.6105 0.5993 0.130 8 c ? d Uiso 0.05000 H656 H 0.9063 0.5391 0.5724 0.130 8 c ? d Uiso 0.05000 H657 H 0.9656 0.5526 0.6199 0.130 8 c ? d Uiso 0.05000 H658 H 0.8536 0.4593 0.5863 0.130 8 c ? d Uiso 0.05000 H659 H 0.8087 0.5196 0.5686 0.130 8 c ? d Uiso 0.05000 H660 H 0.7799 0.4611 0.6102 0.130 8 c ? d Uiso 0.05000 N661 N 0.6174 0.8294 0.6734 0.130 8 c ? d Uiso 0.05000 C662 C 0.5543 0.8330 0.6769 0.130 8 c ? d Uiso 0.05000 C663 C 0.6448 0.7909 0.7150 0.130 8 c ? d Uiso 0.05000 C664 C 0.6464 0.8624 0.6327 0.130 8 c ? d Uiso 0.05000 O665 O 0.6202 0.8946 0.5988 0.130 8 c ? d Uiso 0.05000 C666 C 0.7123 0.8575 0.6308 0.130 8 c ? d Uiso 0.05000 H667 H 0.5408 0.8471 0.7203 0.130 8 c ? d Uiso 0.05000 H668 H 0.5346 0.7904 0.6679 0.130 8 c ? d Uiso 0.05000 H669 H 0.5395 0.8644 0.6447 0.130 8 c ? d Uiso 0.05000 H670 H 0.6367 0.8058 0.7596 0.130 8 c ? d Uiso 0.05000 H671 H 0.6918 0.7886 0.7082 0.130 8 c ? d Uiso 0.05000 H672 H 0.6269 0.7467 0.7110 0.130 8 c ? d Uiso 0.05000 H673 H 0.7267 0.8129 0.6218 0.130 8 c ? d Uiso 0.05000 H674 H 0.7324 0.8715 0.6715 0.130 8 c ? d Uiso 0.05000 H675 H 0.7275 0.8857 0.5959 0.130 8 c ? d Uiso 0.05000 N676 N 0.6256 0.9849 0.7478 0.130 8 c ? d Uiso 0.05000 C677 C 0.5798 1.0127 0.7144 0.130 8 c ? d Uiso 0.05000 C678 C 0.6837 0.9890 0.7235 0.130 8 c ? d Uiso 0.05000 C679 C 0.6113 0.9565 0.7984 0.130 8 c ? d Uiso 0.05000 O680 O 0.5607 0.9543 0.8163 0.130 8 c ? d Uiso 0.05000 C681 C 0.6605 0.9278 0.8317 0.130 8 c ? d Uiso 0.05000 H682 H 0.5781 0.9946 0.6704 0.130 8 c ? d Uiso 0.05000 H683 H 0.5876 1.0598 0.7114 0.130 8 c ? d Uiso 0.05000 H684 H 0.5384 1.0050 0.7364 0.130 8 c ? d Uiso 0.05000 H685 H 0.6860 0.9672 0.6811 0.130 8 c ? d Uiso 0.05000 H686 H 0.7160 0.9694 0.7520 0.130 8 c ? d Uiso 0.05000 H687 H 0.6956 1.0349 0.7168 0.130 8 c ? d Uiso 0.05000 H688 H 0.6939 0.9592 0.8451 0.130 8 c ? d Uiso 0.05000 H689 H 0.6819 0.8936 0.8064 0.130 8 c ? d Uiso 0.05000 H690 H 0.6414 0.9083 0.8704 0.130 8 c ? d Uiso 0.05000 N691 N 0.2663 0.1128 0.8774 0.130 8 c ? d Uiso 0.05000 C692 C 0.2586 0.0586 0.9089 0.130 8 c ? d Uiso 0.05000 C693 C 0.2986 0.1576 0.9077 0.130 8 c ? d Uiso 0.05000 C694 C 0.2426 0.1182 0.8228 0.130 8 c ? d Uiso 0.05000 O695 O 0.2153 0.0783 0.7998 0.130 8 c ? d Uiso 0.05000 C696 C 0.2516 0.1757 0.7917 0.130 8 c ? d Uiso 0.05000 H697 H 0.2363 0.0666 0.9502 0.130 8 c ? d Uiso 0.05000 H698 H 0.3010 0.0383 0.9177 0.130 8 c ? d Uiso 0.05000 H699 H 0.2323 0.0295 0.8821 0.130 8 c ? d Uiso 0.05000 H700 H 0.2758 0.1709 0.9475 0.130 8 c ? d Uiso 0.05000 H701 H 0.3048 0.1959 0.8806 0.130 8 c ? d Uiso 0.05000 H702 H 0.3418 0.1412 0.9205 0.130 8 c ? d Uiso 0.05000 H703 H 0.2979 0.1855 0.7853 0.130 8 c ? d Uiso 0.05000 H704 H 0.2319 0.2121 0.8152 0.130 8 c ? d Uiso 0.05000 H705 H 0.2307 0.1718 0.7494 0.130 8 c ? d Uiso 0.05000 N706 N 0.2419 0.7146 0.2659 0.130 8 c ? d Uiso 0.05000 C707 C 0.2798 0.6690 0.2439 0.130 8 c ? d Uiso 0.05000 C708 C 0.2163 0.7522 0.2225 0.130 8 c ? d Uiso 0.05000 C709 C 0.2337 0.7196 0.3248 0.130 8 c ? d Uiso 0.05000 O710 O 0.2573 0.6862 0.3594 0.130 8 c ? d Uiso 0.05000 C711 C 0.1940 0.7679 0.3458 0.130 8 c ? d Uiso 0.05000 H712 H 0.3156 0.6879 0.2186 0.130 8 c ? d Uiso 0.05000 H713 H 0.2552 0.6391 0.2161 0.130 8 c ? d Uiso 0.05000 H714 H 0.2975 0.6452 0.2808 0.130 8 c ? d Uiso 0.05000 H715 H 0.2502 0.7761 0.1986 0.130 8 c ? d Uiso 0.05000 H716 H 0.1866 0.7836 0.2419 0.130 8 c ? d Uiso 0.05000 H717 H 0.1917 0.7262 0.1908 0.130 8 c ? d Uiso 0.05000 H718 H 0.1497 0.7637 0.3286 0.130 8 c ? d Uiso 0.05000 H719 H 0.2105 0.8110 0.3339 0.130 8 c ? d Uiso 0.05000 H720 H 0.1921 0.7648 0.3930 0.130 8 c ? d Uiso 0.05000 N721 N 0.0860 0.5301 0.2764 0.130 8 c ? d Uiso 0.05000 C722 C 0.0473 0.4866 0.3009 0.130 8 c ? d Uiso 0.05000 C723 C 0.1248 0.5583 0.3171 0.130 8 c ? d Uiso 0.05000 C724 C 0.0828 0.5421 0.2180 0.130 8 c ? d Uiso 0.05000 O725 O 0.0483 0.5166 0.1859 0.130 8 c ? d Uiso 0.05000 C726 C 0.1238 0.5880 0.1943 0.130 8 c ? d Uiso 0.05000 H727 H 0.0203 0.5058 0.3352 0.130 8 c ? d Uiso 0.05000 H728 H 0.0726 0.4505 0.3195 0.130 8 c ? d Uiso 0.05000 H729 H 0.0194 0.4701 0.2663 0.130 8 c ? d Uiso 0.05000 H730 H 0.1001 0.5825 0.3501 0.130 8 c ? d Uiso 0.05000 H731 H 0.1541 0.5885 0.2953 0.130 8 c ? d Uiso 0.05000 H732 H 0.1514 0.5257 0.3398 0.130 8 c ? d Uiso 0.05000 H733 H 0.1697 0.5765 0.2011 0.130 8 c ? d Uiso 0.05000 H734 H 0.1162 0.6307 0.2140 0.130 8 c ? d Uiso 0.05000 H735 H 0.1157 0.5911 0.1478 0.130 8 c ? d Uiso 0.05000 N736 N 0.4881 0.4802 0.0570 0.130 8 c ? d Uiso 0.05000 C737 C 0.4455 0.4353 0.0441 0.130 8 c ? d Uiso 0.05000 C738 C 0.5027 0.4868 0.1177 0.130 8 c ? d Uiso 0.05000 C739 C 0.5105 0.5132 0.0125 0.130 8 c ? d Uiso 0.05000 O740 O 0.4957 0.5054 -0.0383 0.130 8 c ? d Uiso 0.05000 C741 C 0.5546 0.5598 0.0281 0.130 8 c ? d Uiso 0.05000 H742 H 0.4048 0.4433 0.0677 0.130 8 c ? d Uiso 0.05000 H743 H 0.4623 0.3923 0.0565 0.130 8 c ? d Uiso 0.05000 H744 H 0.4372 0.4360 -0.0024 0.130 8 c ? d Uiso 0.05000 H745 H 0.4643 0.4997 0.1432 0.130 8 c ? d Uiso 0.05000 H746 H 0.5366 0.5195 0.1239 0.130 8 c ? d Uiso 0.05000 H747 H 0.5186 0.4453 0.1354 0.130 8 c ? d Uiso 0.05000 H748 H 0.5933 0.5415 0.0491 0.130 8 c ? d Uiso 0.05000 H749 H 0.5361 0.5927 0.0570 0.130 8 c ? d Uiso 0.05000 H750 H 0.5679 0.5807 -0.0123 0.130 8 c ? d Uiso 0.05000 N751 N 0.9146 1.0085 0.9378 0.130 8 c ? d Uiso 0.05000 C752 C 0.9651 1.0457 0.9291 0.130 8 c ? d Uiso 0.05000 C753 C 0.9015 0.9690 0.8906 0.130 8 c ? d Uiso 0.05000 C754 C 0.8829 1.0136 0.9882 0.130 8 c ? d Uiso 0.05000 O755 O 0.8963 1.0485 1.0264 0.130 8 c ? d Uiso 0.05000 C756 C 0.8304 0.9741 0.9952 0.130 8 c ? d Uiso 0.05000 H757 H 0.9599 1.0719 0.8897 0.130 8 c ? d Uiso 0.05000 H758 H 1.0048 1.0193 0.9250 0.130 8 c ? d Uiso 0.05000 H759 H 0.9690 1.0742 0.9667 0.130 8 c ? d Uiso 0.05000 H760 H 0.8911 0.9931 0.8507 0.130 8 c ? d Uiso 0.05000 H761 H 0.8648 0.9409 0.9011 0.130 8 c ? d Uiso 0.05000 H762 H 0.9395 0.9413 0.8813 0.130 8 c ? d Uiso 0.05000 H763 H 0.8424 0.9279 0.9938 0.130 8 c ? d Uiso 0.05000 H764 H 0.7975 0.9818 0.9616 0.130 8 c ? d Uiso 0.05000 H765 H 0.8113 0.9836 1.0375 0.130 8 c ? d Uiso 0.05000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C2 C3 . . 1.4850 no C2 O40 . . 1.2850 no C2 O41 . . 1.2850 no C3 C4 . . 1.4030 no C3 C11 . . 1.4060 no C4 H5 . . 1.0820 no C4 C6 . . 1.3950 no C6 H7 . . 1.0800 no C6 C8 . . 1.4030 no C8 C9 . . 1.4010 no C8 C13 . . 1.4820 no C9 H10 . . 1.0830 no C9 C11 . . 1.4040 no C11 H12 . . 1.0790 no C13 C14 . . 1.4000 no C13 N45 . . 1.3620 no C14 H15 . . 1.0820 no C14 C16 . . 1.4010 no C16 C17 . . 1.4060 no C16 C31 . . 1.4860 no C17 H18 . . 1.0810 no C17 C19 . . 1.4020 no C19 C20 . . 1.4930 no C19 N45 . . 1.3640 no C20 C21 . . 1.4110 no C20 C28 . . 1.4000 no C21 H22 . . 1.0780 no C21 C23 . . 1.4030 no C23 H24 . . 1.0820 no C23 C25 . . 1.4010 no C25 C26 . . 1.4080 no C25 C30 . . 1.4920 no C26 H27 . . 1.0790 no C26 C28 . . 1.3990 no C28 H29 . . 1.0830 no C30 O42 . . 1.2880 no C30 O43 . . 1.2800 no C31 C32 . . 1.4090 no C31 C38 . . 1.3990 no C32 H33 . . 1.0820 no C32 C34 . . 1.3960 no C34 H35 . . 1.0870 no C34 N44 . . 1.3650 no C36 H37 . . 1.0820 no C36 C38 . . 1.3840 no C36 N44 . . 1.3670 no C38 H39 . . 1.0840 no N46 C47 . . 1.4560 no N46 C48 . . 1.4500 no N46 C49 . . 1.3820 no C47 H52 . . 1.1020 no C47 H53 . . 1.1020 no C47 H54 . . 1.0910 no C48 H55 . . 1.1050 no C48 H56 . . 1.0920 no C48 H57 . . 1.1020 no C49 O50 . . 1.2330 no C49 C51 . . 1.5200 no C51 H58 . . 1.0970 no C51 H59 . . 1.1010 no C51 H60 . . 1.0950 no N61 C62 . . 1.4530 no N61 C63 . . 1.4510 no N61 C64 . . 1.3820 no C62 H67 . . 1.1020 no C62 H68 . . 1.1020 no C62 H69 . . 1.0930 no C63 H70 . . 1.1050 no C63 H71 . . 1.0900 no C63 H72 . . 1.1040 no C64 O65 . . 1.2340 no C64 C66 . . 1.5160 no C66 H73 . . 1.1000 no C66 H74 . . 1.0990 no C66 H75 . . 1.0960 no N76 C77 . . 1.4520 no N76 C78 . . 1.4550 no N76 C79 . . 1.3810 no C77 H82 . . 1.1010 no C77 H83 . . 1.1010 no C77 H84 . . 1.0950 no C78 H85 . . 1.1040 no C78 H86 . . 1.0890 no C78 H87 . . 1.1030 no C79 O80 . . 1.2370 no C79 C81 . . 1.5160 no C81 H88 . . 1.1000 no C81 H89 . . 1.0990 no C81 H90 . . 1.0950 no N91 C92 . . 1.4570 no N91 C93 . . 1.4520 no N91 C94 . . 1.3820 no C92 H97 . . 1.1020 no C92 H98 . . 1.1000 no C92 H99 . . 1.0930 no C93 H100 . . 1.1040 no C93 H101 . . 1.0930 no C93 H102 . . 1.1010 no C94 O95 . . 1.2340 no C94 C96 . . 1.5210 no C96 H103 . . 1.0950 no C96 H104 . . 1.1000 no C96 H105 . . 1.0950 no N106 C107 . . 1.4540 no N106 C108 . . 1.4540 no N106 C109 . . 1.3820 no C107 H112 . . 1.0990 no C107 H113 . . 1.1030 no C107 H114 . . 1.0950 no C108 H115 . . 1.1020 no C108 H116 . . 1.0900 no C108 H117 . . 1.1040 no C109 O110 . . 1.2360 no C109 C111 . . 1.5180 no C111 H118 . . 1.0980 no C111 H119 . . 1.1000 no C111 H120 . . 1.0960 no N121 C122 . . 1.4580 no N121 C123 . . 1.4510 no N121 C124 . . 1.3780 no C122 H127 . . 1.1020 no C122 H128 . . 1.1000 no C122 H129 . . 1.0920 no C123 H130 . . 1.1050 no C123 H131 . . 1.0930 no C123 H132 . . 1.1000 no C124 O125 . . 1.2350 no C124 C126 . . 1.5220 no C126 H133 . . 1.0980 no C126 H134 . . 1.1010 no C126 H135 . . 1.0920 no N136 C137 . . 1.4550 no N136 C138 . . 1.4550 no N136 C139 . . 1.3790 no C137 H142 . . 1.1020 no C137 H143 . . 1.0990 no C137 H144 . . 1.0950 no C138 H145 . . 1.1040 no C138 H146 . . 1.0910 no C138 H147 . . 1.1010 no C139 O140 . . 1.2370 no C139 C141 . . 1.5180 no C141 H148 . . 1.1000 no C141 H149 . . 1.0990 no C141 H150 . . 1.0940 no N151 C152 . . 1.4540 no N151 C153 . . 1.4540 no N151 C154 . . 1.3790 no C152 H157 . . 1.0990 no C152 H158 . . 1.1030 no C152 H159 . . 1.0950 no C153 H160 . . 1.1020 no C153 H161 . . 1.0900 no C153 H162 . . 1.1040 no C154 O155 . . 1.2370 no C154 C156 . . 1.5180 no C156 H163 . . 1.0990 no C156 H164 . . 1.1000 no C156 H165 . . 1.0940 no N166 C167 . . 1.4570 no N166 C168 . . 1.4540 no N166 C169 . . 1.3780 no C167 H172 . . 1.0980 no C167 H173 . . 1.1030 no C167 H174 . . 1.0940 no C168 H175 . . 1.1010 no C168 H176 . . 1.0920 no C168 H177 . . 1.1040 no C169 O170 . . 1.2360 no C169 C171 . . 1.5210 no C171 H178 . . 1.1010 no C171 H179 . . 1.0990 no C171 H180 . . 1.0920 no N181 C182 . . 1.4580 no N181 C183 . . 1.4550 no N181 C184 . . 1.3830 no C182 H187 . . 1.0990 no C182 H188 . . 1.1000 no C182 H189 . . 1.0950 no C183 H190 . . 1.1010 no C183 H191 . . 1.0930 no C183 H192 . . 1.1020 no C184 O185 . . 1.2370 no C184 C186 . . 1.5220 no C186 H193 . . 1.0980 no C186 H194 . . 1.0960 no C186 H195 . . 1.0970 no N196 C197 . . 1.4550 no N196 C198 . . 1.4540 no N196 C199 . . 1.3780 no C197 H202 . . 1.0990 no C197 H203 . . 1.1030 no C197 H204 . . 1.0940 no C198 H205 . . 1.1010 no C198 H206 . . 1.0910 no C198 H207 . . 1.1040 no C199 O200 . . 1.2370 no C199 C201 . . 1.5190 no C201 H208 . . 1.1000 no C201 H209 . . 1.1000 no C201 H210 . . 1.0930 no N211 C212 . . 1.4530 no N211 C213 . . 1.4550 no N211 C214 . . 1.3780 no C212 H217 . . 1.1000 no C212 H218 . . 1.1020 no C212 H219 . . 1.0950 no C213 H220 . . 1.1030 no C213 H221 . . 1.0890 no C213 H222 . . 1.1030 no C214 O215 . . 1.2370 no C214 C216 . . 1.5170 no C216 H223 . . 1.1010 no C216 H224 . . 1.1000 no C216 H225 . . 1.0930 no N226 C227 . . 1.4580 no N226 C228 . . 1.4540 no N226 C229 . . 1.3810 no C227 H232 . . 1.1020 no C227 H233 . . 1.0980 no C227 H234 . . 1.0940 no C228 H235 . . 1.1040 no C228 H236 . . 1.0930 no C228 H237 . . 1.0990 no C229 O230 . . 1.2370 no C229 C231 . . 1.5220 no C231 H238 . . 1.0960 no C231 H239 . . 1.0990 no C231 H240 . . 1.0950 no N241 C242 . . 1.4560 no N241 C243 . . 1.4540 no N241 C244 . . 1.3780 no C242 H247 . . 1.1030 no C242 H248 . . 1.0990 no C242 H249 . . 1.0940 no C243 H250 . . 1.1050 no C243 H251 . . 1.0920 no C243 H252 . . 1.0990 no C244 O245 . . 1.2370 no C244 C246 . . 1.5200 no C246 H253 . . 1.0990 no C246 H254 . . 1.1000 no C246 H255 . . 1.0930 no N256 C257 . . 1.4540 no N256 C258 . . 1.4550 no N256 C259 . . 1.3780 no C257 H262 . . 1.1010 no C257 H263 . . 1.1010 no C257 H264 . . 1.0950 no C258 H265 . . 1.1030 no C258 H266 . . 1.0900 no C258 H267 . . 1.1020 no C259 O260 . . 1.2380 no C259 C261 . . 1.5180 no C261 H268 . . 1.1010 no C261 H269 . . 1.1000 no C261 H270 . . 1.0930 no N271 C272 . . 1.4570 no N271 C273 . . 1.4530 no N271 C274 . . 1.3830 no C272 H277 . . 1.1010 no C272 H278 . . 1.1000 no C272 H279 . . 1.0940 no C273 H280 . . 1.1020 no C273 H281 . . 1.0930 no C273 H282 . . 1.1020 no C274 O275 . . 1.2350 no C274 C276 . . 1.5210 no C276 H283 . . 1.1000 no C276 H284 . . 1.0950 no C276 H285 . . 1.0960 no N286 C287 . . 1.4560 no N286 C288 . . 1.4540 no N286 C289 . . 1.3770 no C287 H292 . . 1.0990 no C287 H293 . . 1.1030 no C287 H294 . . 1.0940 no C288 H295 . . 1.1010 no C288 H296 . . 1.0910 no C288 H297 . . 1.1040 no C289 O290 . . 1.2370 no C289 C291 . . 1.5200 no C291 H298 . . 1.1010 no C291 H299 . . 1.0990 no C291 H300 . . 1.0920 no N301 C302 . . 1.4570 no N301 C303 . . 1.4540 no N301 C304 . . 1.3780 no C302 H307 . . 1.0980 no C302 H308 . . 1.1020 no C302 H309 . . 1.0940 no C303 H310 . . 1.1000 no C303 H311 . . 1.0920 no C303 H312 . . 1.1040 no C304 O305 . . 1.2370 no C304 C306 . . 1.5210 no C306 H313 . . 1.1000 no C306 H314 . . 1.0990 no C306 H315 . . 1.0930 no N316 C317 . . 1.4520 no N316 C318 . . 1.4540 no N316 C319 . . 1.3790 no C317 H322 . . 1.1020 no C317 H323 . . 1.1020 no C317 H324 . . 1.0950 no C318 H325 . . 1.1040 no C318 H326 . . 1.0890 no C318 H327 . . 1.1030 no C319 O320 . . 1.2370 no C319 C321 . . 1.5160 no C321 H328 . . 1.1000 no C321 H329 . . 1.1000 no C321 H330 . . 1.0940 no N331 C332 . . 1.4540 no N331 C333 . . 1.4540 no N331 C334 . . 1.3820 no C332 H337 . . 1.1000 no C332 H338 . . 1.1020 no C332 H339 . . 1.0950 no C333 H340 . . 1.1020 no C333 H341 . . 1.0900 no C333 H342 . . 1.1040 no C334 O335 . . 1.2360 no C334 C336 . . 1.5180 no C336 H343 . . 1.0970 no C336 H344 . . 1.1010 no C336 H345 . . 1.0960 no N346 C347 . . 1.4580 no N346 C348 . . 1.4500 no N346 C349 . . 1.3770 no C347 H352 . . 1.1010 no C347 H353 . . 1.1020 no C347 H354 . . 1.0910 no C348 H355 . . 1.1030 no C348 H356 . . 1.0930 no C348 H357 . . 1.1030 no C349 O350 . . 1.2330 no C349 C351 . . 1.5220 no C351 H358 . . 1.1000 no C351 H359 . . 1.0990 no C351 H360 . . 1.0910 no N361 C362 . . 1.4520 no N361 C363 . . 1.4550 no N361 C364 . . 1.3790 no C362 H367 . . 1.1010 no C362 H368 . . 1.1020 no C362 H369 . . 1.0950 no C363 H370 . . 1.1040 no C363 H371 . . 1.0880 no C363 H372 . . 1.1030 no C364 O365 . . 1.2370 no C364 C366 . . 1.5160 no C366 H373 . . 1.1000 no C366 H374 . . 1.1010 no C366 H375 . . 1.0950 no N376 C377 . . 1.4570 no N376 C378 . . 1.4530 no N376 C379 . . 1.3830 no C377 H382 . . 1.1010 no C377 H383 . . 1.1000 no C377 H384 . . 1.0940 no C378 H385 . . 1.1030 no C378 H386 . . 1.0930 no C378 H387 . . 1.1010 no C379 O380 . . 1.2360 no C379 C381 . . 1.5210 no C381 H388 . . 1.0950 no C381 H389 . . 1.1000 no C381 H390 . . 1.0960 no N391 C392 . . 1.4520 no N391 C393 . . 1.4550 no N391 C394 . . 1.3810 no C392 H397 . . 1.1020 no C392 H398 . . 1.1020 no C392 H399 . . 1.0950 no C393 H400 . . 1.1040 no C393 H401 . . 1.0880 no C393 H402 . . 1.1030 no C394 O395 . . 1.2370 no C394 C396 . . 1.5160 no C396 H403 . . 1.1000 no C396 H404 . . 1.0990 no C396 H405 . . 1.0950 no N406 C407 . . 1.4570 no N406 C408 . . 1.4540 no N406 C409 . . 1.3820 no C407 H412 . . 1.1000 no C407 H413 . . 1.1000 no C407 H414 . . 1.0950 no C408 H415 . . 1.1020 no C408 H416 . . 1.0920 no C408 H417 . . 1.1020 no C409 O410 . . 1.2370 no C409 C411 . . 1.5200 no C411 H418 . . 1.1000 no C411 H419 . . 1.0960 no C411 H420 . . 1.0960 no N421 C422 . . 1.4580 no N421 C423 . . 1.4490 no N421 C424 . . 1.3810 no C422 H427 . . 1.1020 no C422 H428 . . 1.1010 no C422 H429 . . 1.0910 no C423 H430 . . 1.1040 no C423 H431 . . 1.0930 no C423 H432 . . 1.1020 no C424 O425 . . 1.2320 no C424 C426 . . 1.5220 no C426 H433 . . 1.0960 no C426 H434 . . 1.1000 no C426 H435 . . 1.0940 no N436 C437 . . 1.4530 no N436 C438 . . 1.4530 no N436 C439 . . 1.3820 no C437 H442 . . 1.1000 no C437 H443 . . 1.1030 no C437 H444 . . 1.0940 no C438 H445 . . 1.1030 no C438 H446 . . 1.0900 no C438 H447 . . 1.1040 no C439 O440 . . 1.2350 no C439 C441 . . 1.5170 no C441 H448 . . 1.0980 no C441 H449 . . 1.1000 no C441 H450 . . 1.0960 no N451 C452 . . 1.4580 no N451 C453 . . 1.4550 no N451 C454 . . 1.3820 no C452 H457 . . 1.0990 no C452 H458 . . 1.1000 no C452 H459 . . 1.0950 no C453 H460 . . 1.1020 no C453 H461 . . 1.0930 no C453 H462 . . 1.1010 no C454 O455 . . 1.2370 no C454 C456 . . 1.5220 no C456 H463 . . 1.0960 no C456 H464 . . 1.0990 no C456 H465 . . 1.0960 no N466 C467 . . 1.4550 no N466 C468 . . 1.4540 no N466 C469 . . 1.3780 no C467 H472 . . 1.1020 no C467 H473 . . 1.0990 no C467 H474 . . 1.0940 no C468 H475 . . 1.1050 no C468 H476 . . 1.0910 no C468 H477 . . 1.1000 no C469 O470 . . 1.2370 no C469 C471 . . 1.5190 no C471 H478 . . 1.1000 no C471 H479 . . 1.1000 no C471 H480 . . 1.0930 no N481 C482 . . 1.4570 no N481 C483 . . 1.4530 no N481 C484 . . 1.3820 no C482 H487 . . 1.1000 no C482 H488 . . 1.1010 no C482 H489 . . 1.0940 no C483 H490 . . 1.1010 no C483 H491 . . 1.0930 no C483 H492 . . 1.1030 no C484 O485 . . 1.2360 no C484 C486 . . 1.5210 no C486 H493 . . 1.1000 no C486 H494 . . 1.0950 no C486 H495 . . 1.0960 no N496 C497 . . 1.4580 no N496 C498 . . 1.4510 no N496 C499 . . 1.3780 no C497 H502 . . 1.1020 no C497 H503 . . 1.0990 no C497 H504 . . 1.0920 no C498 H505 . . 1.1040 no C498 H506 . . 1.0930 no C498 H507 . . 1.1000 no C499 O500 . . 1.2340 no C499 C501 . . 1.5220 no C501 H508 . . 1.0970 no C501 H509 . . 1.1010 no C501 H510 . . 1.0920 no N511 C512 . . 1.4550 no N511 C513 . . 1.4540 no N511 C514 . . 1.3780 no C512 H517 . . 1.1020 no C512 H518 . . 1.1000 no C512 H519 . . 1.0940 no C513 H520 . . 1.1050 no C513 H521 . . 1.0900 no C513 H522 . . 1.1010 no C514 O515 . . 1.2370 no C514 C516 . . 1.5190 no C516 H523 . . 1.1000 no C516 H524 . . 1.1000 no C516 H525 . . 1.0930 no N526 C527 . . 1.4560 no N526 C528 . . 1.4550 no N526 C529 . . 1.3780 no C527 H532 . . 1.0980 no C527 H533 . . 1.1020 no C527 H534 . . 1.0950 no C528 H535 . . 1.1010 no C528 H536 . . 1.0910 no C528 H537 . . 1.1040 no C529 O530 . . 1.2370 no C529 C531 . . 1.5200 no C531 H538 . . 1.0990 no C531 H539 . . 1.0990 no C531 H540 . . 1.0930 no N541 C542 . . 1.4580 no N541 C543 . . 1.4510 no N541 C544 . . 1.3810 no C542 H547 . . 1.1020 no C542 H548 . . 1.1000 no C542 H549 . . 1.0920 no C543 H550 . . 1.1040 no C543 H551 . . 1.0930 no C543 H552 . . 1.1010 no C544 O545 . . 1.2340 no C544 C546 . . 1.5220 no C546 H553 . . 1.0960 no C546 H554 . . 1.1000 no C546 H555 . . 1.0940 no N556 C557 . . 1.4570 no N556 C558 . . 1.4520 no N556 C559 . . 1.3760 no C557 H562 . . 1.1000 no C557 H563 . . 1.1020 no C557 H564 . . 1.0930 no C558 H565 . . 1.1020 no C558 H566 . . 1.0920 no C558 H567 . . 1.1020 no C559 O560 . . 1.2350 no C559 C561 . . 1.5210 no C561 H568 . . 1.1000 no C561 H569 . . 1.1000 no C561 H570 . . 1.0910 no N571 C572 . . 1.4550 no N571 C573 . . 1.4490 no N571 C574 . . 1.3830 no C572 H577 . . 1.1020 no C572 H578 . . 1.1020 no C572 H579 . . 1.0910 no C573 H580 . . 1.1040 no C573 H581 . . 1.0910 no C573 H582 . . 1.1040 no C574 O575 . . 1.2320 no C574 C576 . . 1.5190 no C576 H583 . . 1.0990 no C576 H584 . . 1.0980 no C576 H585 . . 1.0960 no N586 C587 . . 1.4580 no N586 C588 . . 1.4530 no N586 C589 . . 1.3760 no C587 H592 . . 1.1000 no C587 H593 . . 1.1010 no C587 H594 . . 1.0920 no C588 H595 . . 1.1030 no C588 H596 . . 1.0930 no C588 H597 . . 1.1020 no C589 O590 . . 1.2360 no C589 C591 . . 1.5210 no C591 H598 . . 1.1000 no C591 H599 . . 1.1000 no C591 H600 . . 1.0910 no N601 C602 . . 1.4540 no N601 C603 . . 1.4500 no N601 C604 . . 1.3830 no C602 H607 . . 1.1030 no C602 H608 . . 1.1030 no C602 H609 . . 1.0920 no C603 H610 . . 1.1050 no C603 H611 . . 1.0900 no C603 H612 . . 1.1040 no C604 O605 . . 1.2330 no C604 C606 . . 1.5180 no C606 H613 . . 1.0980 no C606 H614 . . 1.1000 no C606 H615 . . 1.0960 no N616 C617 . . 1.4550 no N616 C618 . . 1.4540 no N616 C619 . . 1.3780 no C617 H622 . . 1.1020 no C617 H623 . . 1.0990 no C617 H624 . . 1.0940 no C618 H625 . . 1.1040 no C618 H626 . . 1.0910 no C618 H627 . . 1.1010 no C619 O620 . . 1.2370 no C619 C621 . . 1.5190 no C621 H628 . . 1.1000 no C621 H629 . . 1.1000 no C621 H630 . . 1.0930 no N631 C632 . . 1.4580 no N631 C633 . . 1.4510 no N631 C634 . . 1.3820 no C632 H637 . . 1.0990 no C632 H638 . . 1.1020 no C632 H639 . . 1.0930 no C633 H640 . . 1.1000 no C633 H641 . . 1.0930 no C633 H642 . . 1.1040 no C634 O635 . . 1.2340 no C634 C636 . . 1.5220 no C636 H643 . . 1.1000 no C636 H644 . . 1.0960 no C636 H645 . . 1.0950 no N646 C647 . . 1.4540 no N646 C648 . . 1.4510 no N646 C649 . . 1.3830 no C647 H652 . . 1.1030 no C647 H653 . . 1.1020 no C647 H654 . . 1.0920 no C648 H655 . . 1.1040 no C648 H656 . . 1.0900 no C648 H657 . . 1.1040 no C649 O650 . . 1.2330 no C649 C651 . . 1.5170 no C651 H658 . . 1.1000 no C651 H659 . . 1.0980 no C651 H660 . . 1.0960 no N661 C662 . . 1.4580 no N661 C663 . . 1.4520 no N661 C664 . . 1.3800 no C662 H667 . . 1.0980 no C662 H668 . . 1.1030 no C662 H669 . . 1.0930 no C663 H670 . . 1.1000 no C663 H671 . . 1.0930 no C663 H672 . . 1.1040 no C664 O665 . . 1.2350 no C664 C666 . . 1.5220 no C666 H673 . . 1.1000 no C666 H674 . . 1.0970 no C666 H675 . . 1.0940 no N676 C677 . . 1.4560 no N676 C678 . . 1.4530 no N676 C679 . . 1.3780 no C677 H682 . . 1.0980 no C677 H683 . . 1.1030 no C677 H684 . . 1.0940 no C678 H685 . . 1.1010 no C678 H686 . . 1.0920 no C678 H687 . . 1.1050 no C679 O680 . . 1.2360 no C679 C681 . . 1.5200 no C681 H688 . . 1.1000 no C681 H689 . . 1.0990 no C681 H690 . . 1.0930 no N691 C692 . . 1.4570 no N691 C693 . . 1.4530 no N691 C694 . . 1.3770 no C692 H697 . . 1.0980 no C692 H698 . . 1.1020 no C692 H699 . . 1.0930 no C693 H700 . . 1.1010 no C693 H701 . . 1.0920 no C693 H702 . . 1.1030 no C694 O695 . . 1.2360 no C694 C696 . . 1.5210 no C696 H703 . . 1.1000 no C696 H704 . . 1.0990 no C696 H705 . . 1.0920 no N706 C707 . . 1.4580 no N706 C708 . . 1.4520 no N706 C709 . . 1.3760 no C707 H712 . . 1.1010 no C707 H713 . . 1.1010 no C707 H714 . . 1.0920 no C708 H715 . . 1.1030 no C708 H716 . . 1.0930 no C708 H717 . . 1.1020 no C709 O710 . . 1.2350 no C709 C711 . . 1.5220 no C711 H718 . . 1.0990 no C711 H719 . . 1.1000 no C711 H720 . . 1.0910 no N721 C722 . . 1.4580 no N721 C723 . . 1.4520 no N721 C724 . . 1.3770 no C722 H727 . . 1.1000 no C722 H728 . . 1.1020 no C722 H729 . . 1.0920 no C723 H730 . . 1.1020 no C723 H731 . . 1.0920 no C723 H732 . . 1.1030 no C724 O725 . . 1.2350 no C724 C726 . . 1.5210 no C726 H733 . . 1.1000 no C726 H734 . . 1.1000 no C726 H735 . . 1.0910 no N736 C737 . . 1.4580 no N736 C738 . . 1.4480 no N736 C739 . . 1.3790 no C737 H742 . . 1.1010 no C737 H743 . . 1.1030 no C737 H744 . . 1.0900 no C738 H745 . . 1.1030 no C738 H746 . . 1.0930 no C738 H747 . . 1.1040 no C739 O740 . . 1.2320 no C739 C741 . . 1.5220 no C741 H748 . . 1.0990 no C741 H749 . . 1.0990 no C741 H750 . . 1.0930 no N751 C752 . . 1.4580 no N751 C753 . . 1.4510 no N751 C754 . . 1.3780 no C752 H757 . . 1.0990 no C752 H758 . . 1.1030 no C752 H759 . . 1.0920 no C753 H760 . . 1.1010 no C753 H761 . . 1.0930 no C753 H762 . . 1.1040 no C754 O755 . . 1.2350 no C754 C756 . . 1.5220 no C756 H763 . . 1.1010 no C756 H764 . . 1.0980 no C756 H765 . . 1.0920 no _database_code_depnum_ccdc_archive 'CCDC 969331'