data_1 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 -0.047 0.250 0.703 2008 1010 ' ' 2 -0.007 0.750 0.243 2008 1010 ' ' _platon_squeeze_details ; ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H17 N O12 Zn2.50' _chemical_formula_weight 698.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.3215(10) _cell_length_b 30.711(3) _cell_length_c 22.7224(18) _cell_angle_alpha 90.00 _cell_angle_beta 94.229(2) _cell_angle_gamma 90.00 _cell_volume 8574.7(12) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3757 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 23.03 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.083 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2808 _exptl_absorpt_coefficient_mu 1.434 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8030 _exptl_absorpt_correction_T_max 0.8582 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ; Bruker SMART APEX area-detector diffractometer ; _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26494 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0811 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8411 _reflns_number_gt 5260 _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^)+(0.0932P)^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 8411 _refine_ls_number_parameters 375 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0814 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1527 _refine_ls_wR_factor_gt 0.1456 _refine_ls_goodness_of_fit_ref 0.908 _refine_ls_restrained_S_all 0.955 _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 Zn1 Zn 0.74013(4) 0.917183(17) 0.661001(19) 0.02849(16) Uani 1 1 d . . . Zn2 Zn 0.69466(4) 0.869186(16) 0.512087(19) 0.02562(15) Uani 1 1 d . . . Zn3 Zn 0.0000 0.9489(2) 0.7500 0.321(2) Uani 1 2 d SU . . O1 O 0.5521(3) 0.89340(12) 0.52437(12) 0.0439(9) Uani 1 1 d . . . O2 O 0.5985(3) 0.90242(15) 0.61850(16) 0.0682(12) Uani 1 1 d . . . O3 O 0.1572(5) 0.9222(3) 0.73362(19) 0.143(3) Uani 1 1 d . . . O4 O 0.3250(3) 0.91912(14) 0.76245(14) 0.0642(12) Uani 1 1 d . . . O5 O -0.1741(3) 0.90186(13) 0.50828(15) 0.0497(9) Uani 1 1 d . . . O6 O -0.2232(3) 0.93926(17) 0.4283(2) 0.0872(15) Uani 1 1 d . . . O7 O 0.0556(3) 1.03706(15) 0.34482(18) 0.0724(13) Uani 1 1 d . . . O8 O 0.2252(3) 1.03018(11) 0.37860(14) 0.0461(9) Uani 1 1 d . . . O9 O 0.7434(3) 0.82766(10) 0.57588(13) 0.0457(9) Uani 1 1 d . . . O10 O 0.8209(3) 0.86335(10) 0.65329(14) 0.0441(9) Uani 1 1 d . . . O11 O 0.8281(3) 0.67488(11) 0.54881(14) 0.0540(10) Uani 1 1 d . . . O12 O 0.9300(5) 0.63827(13) 0.6145(2) 0.109(2) Uani 1 1 d . . . C1 C 0.5297(4) 0.90187(15) 0.57633(18) 0.0307(10) Uani 1 1 d . . . C2 C 0.4154(4) 0.91090(15) 0.58890(17) 0.0325(11) Uani 1 1 d . . . C3 C 0.3877(4) 0.91272(17) 0.64721(19) 0.0431(13) Uani 1 1 d . . . H3 H 0.4407 0.9082 0.6779 0.052 Uiso 1 1 calc R . . C4 C 0.2825(4) 0.92118(18) 0.65958(19) 0.0430(13) Uani 1 1 d . . . C5 C 0.2042(4) 0.92968(17) 0.61413(19) 0.0437(13) Uani 1 1 d . . . H5 H 0.1334 0.9358 0.6231 0.052 Uiso 1 1 calc R . . C6 C 0.2288(4) 0.92922(16) 0.55598(18) 0.0332(11) Uani 1 1 d . . . C7 C 0.3351(4) 0.91870(15) 0.54397(19) 0.0343(11) Uani 1 1 d . . . H7 H 0.3526 0.9169 0.5049 0.041 Uiso 1 1 calc R . . C8 C 0.2514(5) 0.9217(2) 0.7226(2) 0.0600(18) Uani 1 1 d . . . C9 C 0.1464(3) 0.94223(16) 0.50796(17) 0.0312(10) Uani 1 1 d . . . C10 C 0.0397(4) 0.92816(15) 0.50849(19) 0.0347(11) Uani 1 1 d . . . H10 H 0.0206 0.9090 0.5377 0.042 Uiso 1 1 calc R . . C11 C -0.0401(4) 0.94243(15) 0.46539(19) 0.0341(11) Uani 1 1 d . . . C12 C -0.0103(4) 0.97103(15) 0.42204(18) 0.0352(11) Uani 1 1 d . . . H12 H -0.0623 0.9806 0.3932 0.042 Uiso 1 1 calc R . . C13 C 0.0968(4) 0.98545(15) 0.42150(17) 0.0324(10) Uani 1 1 d . . . C14 C 0.1750(4) 0.97058(15) 0.46429(17) 0.0320(10) Uani 1 1 d . . . H14 H 0.2468 0.9797 0.4635 0.038 Uiso 1 1 calc R . . C15 C -0.1544(4) 0.92709(18) 0.4666(2) 0.0452(13) Uani 1 1 d . . . C16 C 0.1256(4) 1.02013(16) 0.3774(2) 0.0378(11) Uani 1 1 d . . . C17 C 0.8028(4) 0.82990(15) 0.62332(18) 0.0341(11) Uani 1 1 d . . . C18 C 0.8544(4) 0.78845(15) 0.64556(18) 0.0351(11) Uani 1 1 d . . . C19 C 0.8434(4) 0.75042(15) 0.61292(18) 0.0362(11) Uani 1 1 d . . . H19 H 0.8019 0.7504 0.5770 0.043 Uiso 1 1 calc R . . C20 C 0.8933(4) 0.71285(16) 0.63304(19) 0.0431(13) Uani 1 1 d . . . C21 C 0.9552(4) 0.71286(16) 0.68725(19) 0.0446(13) Uani 1 1 d . . . H21 H 0.9889 0.6873 0.7008 0.054 Uiso 1 1 calc R . . C22 C 0.9672(4) 0.75039(15) 0.72099(18) 0.0404(12) Uani 1 1 d . . . C23 C 0.9161(4) 0.78776(15) 0.70026(18) 0.0410(12) Uani 1 1 d . . . H23 H 0.9224 0.8130 0.7228 0.049 Uiso 1 1 calc R . . C24 C 0.8830(5) 0.67132(18) 0.5970(2) 0.0507(14) Uani 1 1 d . . . N1 N 0.9517(9) 0.5533(3) 0.6158(6) 0.172(4) Uani 1 1 d DU . . H1A H 1.0117 0.5693 0.6252 0.207 Uiso 1 1 calc R . . H1B H 0.8998 0.5715 0.6006 0.207 Uiso 1 1 calc R . . C25 C 0.9759(10) 0.5231(4) 0.5714(5) 0.161(5) Uani 1 1 d DU . . H25A H 0.9904 0.5386 0.5361 0.242 Uiso 1 1 calc R . . H25B H 0.9150 0.5040 0.5632 0.242 Uiso 1 1 calc R . . H25C H 1.0387 0.5064 0.5847 0.242 Uiso 1 1 calc R . . C26 C 0.9169(14) 0.5354(5) 0.6674(7) 0.238(7) Uani 1 1 d DU . . H26A H 0.9012 0.5584 0.6941 0.357 Uiso 1 1 calc R . . H26B H 0.9730 0.5171 0.6854 0.357 Uiso 1 1 calc R . . H26C H 0.8524 0.5185 0.6583 0.357 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0262(3) 0.0387(3) 0.0196(3) -0.0001(2) -0.0046(2) 0.0015(2) Zn2 0.0240(3) 0.0349(3) 0.0167(2) -0.0024(2) -0.00759(19) 0.0043(2) Zn3 0.228(4) 0.553(6) 0.180(3) 0.000 0.009(2) 0.000 O1 0.0293(19) 0.076(3) 0.0261(17) 0.0037(16) -0.0018(14) 0.0180(18) O2 0.028(2) 0.128(4) 0.046(2) -0.023(2) -0.0184(17) 0.006(2) O3 0.083(4) 0.312(9) 0.038(3) 0.043(4) 0.025(3) 0.091(5) O4 0.070(3) 0.104(3) 0.0189(17) 0.0066(18) 0.0023(18) 0.014(2) O5 0.032(2) 0.073(3) 0.043(2) 0.0024(18) -0.0004(16) -0.0095(18) O6 0.033(2) 0.136(4) 0.088(3) 0.038(3) -0.031(2) -0.017(3) O7 0.053(3) 0.096(3) 0.067(3) 0.051(2) -0.006(2) 0.018(2) O8 0.042(2) 0.052(2) 0.0447(19) 0.0168(16) 0.0075(16) 0.0084(17) O9 0.065(2) 0.039(2) 0.0285(17) 0.0008(14) -0.0262(16) 0.0087(17) O10 0.051(2) 0.0330(19) 0.045(2) -0.0067(15) -0.0234(16) 0.0117(16) O11 0.070(3) 0.054(2) 0.0332(18) -0.0191(16) -0.0291(17) 0.0139(19) O12 0.198(6) 0.040(3) 0.077(3) -0.020(2) -0.081(4) 0.030(3) C1 0.022(2) 0.042(3) 0.028(2) 0.0011(19) -0.0036(19) 0.005(2) C2 0.029(3) 0.046(3) 0.021(2) 0.0012(19) -0.0084(18) 0.005(2) C3 0.037(3) 0.069(4) 0.023(2) 0.003(2) -0.002(2) 0.011(3) C4 0.036(3) 0.071(4) 0.022(2) 0.003(2) 0.001(2) 0.016(3) C5 0.033(3) 0.071(4) 0.027(2) 0.011(2) 0.002(2) 0.018(3) C6 0.021(2) 0.055(3) 0.024(2) 0.010(2) -0.0003(18) 0.006(2) C7 0.026(3) 0.053(3) 0.023(2) 0.006(2) -0.0011(18) 0.003(2) C8 0.055(4) 0.100(5) 0.027(3) 0.018(3) 0.014(3) 0.036(3) C9 0.021(2) 0.051(3) 0.021(2) 0.009(2) 0.0010(17) 0.009(2) C10 0.034(3) 0.041(3) 0.028(2) 0.008(2) -0.004(2) 0.003(2) C11 0.028(3) 0.042(3) 0.031(2) -0.001(2) -0.003(2) 0.004(2) C12 0.030(3) 0.048(3) 0.027(2) 0.006(2) -0.003(2) 0.008(2) C13 0.031(3) 0.042(3) 0.023(2) 0.0038(19) -0.0033(19) 0.005(2) C14 0.027(3) 0.046(3) 0.023(2) 0.0050(19) 0.0015(18) 0.003(2) C15 0.034(3) 0.060(4) 0.041(3) -0.002(3) -0.003(2) -0.003(3) C16 0.031(3) 0.049(3) 0.034(3) 0.005(2) 0.004(2) 0.003(2) C17 0.042(3) 0.034(3) 0.025(2) -0.0002(19) -0.012(2) 0.007(2) C18 0.042(3) 0.035(3) 0.026(2) 0.0012(19) -0.017(2) 0.002(2) C19 0.049(3) 0.039(3) 0.018(2) -0.0025(19) -0.016(2) 0.003(2) C20 0.065(4) 0.034(3) 0.027(2) -0.003(2) -0.021(2) -0.001(2) C21 0.065(4) 0.033(3) 0.032(2) -0.001(2) -0.025(2) 0.011(3) C22 0.062(3) 0.030(3) 0.024(2) -0.0006(19) -0.027(2) 0.002(2) C23 0.064(4) 0.033(3) 0.022(2) -0.0022(19) -0.021(2) -0.003(2) C24 0.070(4) 0.044(3) 0.033(3) -0.006(2) -0.024(3) 0.002(3) N1 0.180(9) 0.104(8) 0.229(13) 0.018(7) -0.001(9) -0.005(7) C25 0.151(10) 0.123(9) 0.207(13) 0.035(8) -0.001(9) -0.019(8) C26 0.280(16) 0.208(14) 0.216(15) 0.021(12) -0.039(14) 0.029(12) _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 Zn1 O8 1.914(3) 5_676 ? Zn1 O10 1.944(3) . ? Zn1 O4 1.969(3) 2_656 ? Zn1 O2 1.984(3) . ? Zn2 O5 1.911(3) 1_655 ? Zn2 O11 1.941(3) 7_666 ? Zn2 O1 1.946(3) . ? Zn2 O9 1.990(3) . ? Zn3 O3 2.160(6) 2_556 ? Zn3 O3 2.160(6) . ? Zn3 O7 2.254(4) 5_576 ? Zn3 O7 2.254(4) 6_576 ? O1 C1 1.259(5) . ? O2 C1 1.232(5) . ? O3 C8 1.205(7) . ? O4 C8 1.236(7) . ? O4 Zn1 1.969(3) 2_656 ? O5 C15 1.261(6) . ? O5 Zn2 1.911(3) 1_455 ? O6 C15 1.229(6) . ? O7 C16 1.212(6) . ? O7 Zn3 2.254(4) 5_576 ? O8 C16 1.264(6) . ? O8 Zn1 1.914(3) 5_676 ? O9 C17 1.259(5) . ? O10 C17 1.244(5) . ? O11 C24 1.248(5) . ? O11 Zn2 1.941(3) 7_666 ? O12 C24 1.221(6) . ? C1 C2 1.483(6) . ? C2 C7 1.389(6) . ? C2 C3 1.394(6) . ? C3 C4 1.371(7) . ? C3 H3 0.9300 . ? C4 C5 1.385(6) . ? C4 C8 1.509(6) . ? C5 C6 1.377(6) . ? C5 H5 0.9300 . ? C6 C7 1.395(6) . ? C6 C9 1.489(6) . ? C7 H7 0.9300 . ? C9 C10 1.385(6) . ? C9 C14 1.385(6) . ? C10 C11 1.405(6) . ? C10 H10 0.9300 . ? C11 C12 1.389(6) . ? C11 C15 1.487(7) . ? C12 C13 1.393(6) . ? C12 H12 0.9300 . ? C13 C14 1.394(6) . ? C13 C16 1.522(6) . ? C14 H14 0.9300 . ? C17 C18 1.494(6) . ? C18 C19 1.385(6) . ? C18 C23 1.408(5) . ? C19 C20 1.370(6) . ? C19 H19 0.9300 . ? C20 C21 1.401(6) . ? C20 C24 1.516(7) . ? C21 C22 1.386(6) . ? C21 H21 0.9300 . ? C22 C23 1.376(6) . ? C22 C22 1.494(8) 2_756 ? C23 H23 0.9300 . ? N1 C26 1.390(11) . ? N1 C25 1.417(10) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? 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 O8 Zn1 O10 122.84(16) 5_676 . ? O8 Zn1 O4 120.62(16) 5_676 2_656 ? O10 Zn1 O4 110.48(17) . 2_656 ? O8 Zn1 O2 100.55(18) 5_676 . ? O10 Zn1 O2 101.52(16) . . ? O4 Zn1 O2 92.06(16) 2_656 . ? O5 Zn2 O11 114.34(16) 1_655 7_666 ? O5 Zn2 O1 125.57(16) 1_655 . ? O11 Zn2 O1 106.50(15) 7_666 . ? O5 Zn2 O9 99.11(15) 1_655 . ? O11 Zn2 O9 95.31(14) 7_666 . ? O1 Zn2 O9 111.57(14) . . ? O3 Zn3 O3 135.5(5) 2_556 . ? O3 Zn3 O7 91.38(18) 2_556 5_576 ? O3 Zn3 O7 96.96(16) . 5_576 ? O3 Zn3 O7 96.96(16) 2_556 6_576 ? O3 Zn3 O7 91.38(18) . 6_576 ? O7 Zn3 O7 157.9(4) 5_576 6_576 ? C1 O1 Zn2 118.4(3) . . ? C1 O2 Zn1 155.8(4) . . ? C8 O3 Zn3 158.5(7) . . ? C8 O4 Zn1 109.0(4) . 2_656 ? C15 O5 Zn2 124.6(3) . 1_455 ? C16 O7 Zn3 145.0(4) . 5_576 ? C16 O8 Zn1 116.5(3) . 5_676 ? C17 O9 Zn2 135.5(3) . . ? C17 O10 Zn1 132.8(3) . . ? C24 O11 Zn2 127.2(3) . 7_666 ? O2 C1 O1 123.1(4) . . ? O2 C1 C2 117.1(4) . . ? O1 C1 C2 119.7(4) . . ? C7 C2 C3 118.7(4) . . ? C7 C2 C1 121.7(4) . . ? C3 C2 C1 119.6(4) . . ? C4 C3 C2 120.3(4) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 120.0(4) . . ? C3 C4 C8 120.4(4) . . ? C5 C4 C8 119.6(5) . . ? C6 C5 C4 121.5(4) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C7 117.8(4) . . ? C5 C6 C9 120.9(4) . . ? C7 C6 C9 121.2(4) . . ? C2 C7 C6 121.6(4) . . ? C2 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? O3 C8 O4 120.9(5) . . ? O3 C8 C4 120.9(5) . . ? O4 C8 C4 118.1(5) . . ? C10 C9 C14 119.6(4) . . ? C10 C9 C6 120.4(4) . . ? C14 C9 C6 119.8(4) . . ? C9 C10 C11 120.8(4) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C12 C11 C10 118.9(4) . . ? C12 C11 C15 120.9(4) . . ? C10 C11 C15 120.2(4) . . ? C11 C12 C13 120.5(4) . . ? C11 C12 H12 119.8 . . ? C13 C12 H12 119.8 . . ? C12 C13 C14 119.7(4) . . ? C12 C13 C16 119.7(4) . . ? C14 C13 C16 120.4(4) . . ? C9 C14 C13 120.4(4) . . ? C9 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? O6 C15 O5 123.9(5) . . ? O6 C15 C11 119.7(5) . . ? O5 C15 C11 116.4(4) . . ? O7 C16 O8 123.7(5) . . ? O7 C16 C13 120.8(5) . . ? O8 C16 C13 115.5(4) . . ? O10 C17 O9 125.7(4) . . ? O10 C17 C18 117.6(4) . . ? O9 C17 C18 116.7(4) . . ? C19 C18 C23 119.0(4) . . ? C19 C18 C17 121.0(4) . . ? C23 C18 C17 120.0(4) . . ? C20 C19 C18 120.5(4) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 119.7(4) . . ? C19 C20 C24 120.7(4) . . ? C21 C20 C24 119.6(4) . . ? C22 C21 C20 121.0(4) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C23 C22 C21 118.5(4) . . ? C23 C22 C22 120.4(3) . 2_756 ? C21 C22 C22 121.1(3) . 2_756 ? C22 C23 C18 121.3(4) . . ? C22 C23 H23 119.4 . . ? C18 C23 H23 119.4 . . ? O12 C24 O11 124.9(5) . . ? O12 C24 C20 120.3(4) . . ? O11 C24 C20 114.7(4) . . ? C26 N1 C25 116.0(12) . . ? C26 N1 H1A 108.3 . . ? C25 N1 H1A 108.3 . . ? C26 N1 H1B 108.3 . . ? C25 N1 H1B 108.3 . . ? H1A N1 H1B 107.4 . . ? N1 C25 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C26 H26A 109.5 . . ? N1 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N1 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.683 _refine_diff_density_min -1.727 _refine_diff_density_rms 0.110