data_b1pbcn _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22.50 H25 Cl N2 O3' _chemical_formula_weight 406.90 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' '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' 'Cl' 'Cl' 0.1484 0.1585 '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 orthorhombic _symmetry_space_group_name_H-M Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 32.3497(6) _cell_length_b 9.91170(10) _cell_length_c 12.2514(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3928.30(10) _cell_formula_units_Z 8 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 54012 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.376 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1720 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9165 _exptl_absorpt_correction_T_max 0.9264 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 143(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 'NONIUS DIP 2020' _diffrn_measurement_method phi-rotation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54012 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 25.45 _reflns_number_total 3598 _reflns_number_gt 3217 _reflns_threshold_expression >2sigma(I) _computing_data_collection XPRESS _computing_cell_refinement DENZO _computing_data_reduction SCALEPACK _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL-PLUS _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0436P)^2^+1.8943P] 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 refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3598 _refine_ls_number_parameters 348 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0948 _refine_ls_wR_factor_gt 0.0918 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.001 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 C99 C 0.0000 0.1683(3) 0.2500 0.0374(6) Uani 1 2 d S . . Cl99 Cl 0.018080(15) 0.06829(6) 0.14103(4) 0.04932(16) Uani 1 1 d . . . O1 O -0.10046(3) 0.74832(11) 0.70271(9) 0.0277(3) Uani 1 1 d . . . N2 N -0.15574(4) 0.65664(12) 0.61659(9) 0.0194(3) Uani 1 1 d . . . C8 C -0.18376(4) 0.93852(14) 0.80931(12) 0.0201(3) Uani 1 1 d . . . O2 O -0.20995(3) 1.01089(11) 0.85367(9) 0.0282(3) Uani 1 1 d . . . N9 N -0.14527(4) 0.92326(13) 0.84765(10) 0.0225(3) Uani 1 1 d . . . O3 O -0.21543(4) 0.65972(11) 0.87589(9) 0.0265(3) Uani 1 1 d . . . C30 C -0.18343(5) 0.62590(15) 0.80235(12) 0.0209(3) Uani 1 1 d . . . C10 C -0.12967(5) 0.99299(16) 0.94330(13) 0.0249(3) Uani 1 1 d . . . C11 C -0.12466(5) 0.90268(15) 1.04235(12) 0.0229(3) Uani 1 1 d . . . C12 C -0.08800(5) 0.90079(18) 1.10049(14) 0.0308(4) Uani 1 1 d . . . C13 C -0.08360(6) 0.8218(2) 1.19296(14) 0.0363(4) Uani 1 1 d . . . C14 C -0.11607(6) 0.74388(18) 1.22930(14) 0.0360(4) Uani 1 1 d . . . C15 C -0.15300(6) 0.74547(18) 1.17205(15) 0.0359(4) Uani 1 1 d . . . C16 C -0.15731(5) 0.82278(16) 1.07869(14) 0.0294(4) Uani 1 1 d . . . C20 C -0.11491(4) 0.68052(15) 0.62622(12) 0.0210(3) Uani 1 1 d . . . C21 C -0.08644(4) 0.62489(16) 0.54073(12) 0.0227(3) Uani 1 1 d . . . C22 C -0.05521(5) 0.70848(18) 0.50194(14) 0.0297(4) Uani 1 1 d . . . C23 C -0.02730(6) 0.6607(2) 0.42523(15) 0.0412(5) Uani 1 1 d . . . C24 C -0.03026(6) 0.5296(2) 0.38807(15) 0.0484(5) Uani 1 1 d . . . C25 C -0.06096(6) 0.4454(2) 0.42686(16) 0.0432(5) Uani 1 1 d . . . C26 C -0.08896(5) 0.49235(18) 0.50341(14) 0.0308(4) Uani 1 1 d . . . C1 C -0.18638(4) 0.70548(14) 0.69627(11) 0.0173(3) Uani 1 1 d . . . C7 C -0.19232(5) 0.86317(14) 0.70439(12) 0.0199(3) Uani 1 1 d . . . C6 C -0.23790(5) 0.84495(16) 0.67148(15) 0.0289(4) Uani 1 1 d . . . C5 C -0.22861(4) 0.69840(15) 0.63685(12) 0.0212(3) Uani 1 1 d . . . C4 C -0.21767(5) 0.67662(17) 0.51673(13) 0.0265(3) Uani 1 1 d . . . C3 C -0.17716(5) 0.59897(17) 0.52016(13) 0.0258(3) Uani 1 1 d . . . H99A H -0.0191(15) 0.227(5) 0.218(4) 0.031 Uiso 0.50 1 d P . . H99B H 0.0281(15) 0.210(5) 0.268(4) 0.031 Uiso 0.50 1 d P . . H00A H -0.1504(6) 1.0686(18) 0.9604(14) 0.031 Uiso 1 1 d . . . H00B H -0.1029(6) 1.0360(18) 0.9239(15) 0.031 Uiso 1 1 d . . . H006 H -0.0649(6) 0.9541(18) 1.0761(15) 0.031 Uiso 1 1 d . . . H012 H -0.0588(6) 0.8218(18) 1.2284(15) 0.031 Uiso 1 1 d . . . H021 H -0.1132(6) 0.6894(18) 1.2936(16) 0.031 Uiso 1 1 d . . . H007 H -0.1768(6) 0.6916(18) 1.1945(15) 0.031 Uiso 1 1 d . . . H016 H -0.1833(6) 0.8217(18) 1.0403(15) 0.031 Uiso 1 1 d . . . H010 H -0.0531(6) 0.7998(19) 0.5284(15) 0.031 Uiso 1 1 d . . . H022 H -0.0055(6) 0.7217(18) 0.4019(15) 0.031 Uiso 1 1 d . . . H019 H -0.0095(6) 0.4926(19) 0.3364(15) 0.031 Uiso 1 1 d . . . H020 H -0.0636(6) 0.3516(19) 0.4036(15) 0.031 Uiso 1 1 d . . . H018 H -0.1103(6) 0.4309(18) 0.5334(15) 0.031 Uiso 1 1 d . . . H1 H -0.1284(6) 0.875(2) 0.8100(16) 0.034(5) Uiso 1 1 d . . . H14 H -0.2379(8) 0.613(3) 0.8577(19) 0.059(7) Uiso 1 1 d . . . H10 H -0.1571(5) 0.6463(16) 0.8380(13) 0.021(4) Uiso 1 1 d . . . H11 H -0.1862(5) 0.5260(17) 0.7852(13) 0.022(4) Uiso 1 1 d . . . H2 H -0.1757(5) 0.9046(18) 0.6479(14) 0.024(4) Uiso 1 1 d . . . H4 H -0.2559(6) 0.850(2) 0.7373(17) 0.042(5) Uiso 1 1 d . . . H3 H -0.2486(6) 0.903(2) 0.6145(16) 0.038(5) Uiso 1 1 d . . . H5 H -0.2480(5) 0.6310(17) 0.6633(13) 0.019(4) Uiso 1 1 d . . . H6 H -0.2133(6) 0.759(2) 0.4821(16) 0.034(5) Uiso 1 1 d . . . H7 H -0.2389(6) 0.6261(19) 0.4755(15) 0.033(5) Uiso 1 1 d . . . H8 H -0.1824(5) 0.500(2) 0.5331(15) 0.030(4) Uiso 1 1 d . . . H9 H -0.1598(6) 0.6114(18) 0.4515(15) 0.030(5) Uiso 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 C99 0.0343(14) 0.0409(14) 0.0370(14) 0.000 -0.0041(11) 0.000 Cl99 0.0381(3) 0.0641(3) 0.0457(3) -0.0074(2) 0.0027(2) 0.0124(2) O1 0.0204(5) 0.0351(6) 0.0277(6) -0.0111(5) -0.0012(4) -0.0008(5) N2 0.0181(6) 0.0237(6) 0.0163(6) -0.0040(5) -0.0003(5) 0.0004(5) C8 0.0214(7) 0.0168(7) 0.0219(7) 0.0013(6) 0.0011(6) -0.0013(6) O2 0.0236(5) 0.0273(6) 0.0336(6) -0.0075(5) 0.0014(5) 0.0053(5) N9 0.0193(6) 0.0260(7) 0.0223(6) -0.0071(5) -0.0012(5) 0.0017(5) O3 0.0251(6) 0.0302(6) 0.0241(6) -0.0014(5) 0.0059(4) -0.0026(5) C30 0.0218(7) 0.0202(7) 0.0208(7) 0.0020(6) 0.0012(6) 0.0006(6) C10 0.0250(7) 0.0253(8) 0.0245(8) -0.0062(6) -0.0015(6) -0.0030(7) C11 0.0229(7) 0.0230(7) 0.0229(7) -0.0077(6) 0.0013(6) 0.0003(6) C12 0.0254(8) 0.0378(9) 0.0293(8) -0.0015(7) -0.0025(7) -0.0078(7) C13 0.0315(9) 0.0475(10) 0.0299(9) -0.0003(8) -0.0079(7) -0.0023(8) C14 0.0435(10) 0.0380(9) 0.0263(9) 0.0042(8) 0.0009(7) 0.0002(8) C15 0.0305(9) 0.0371(9) 0.0401(10) 0.0040(8) 0.0059(8) -0.0051(7) C16 0.0213(8) 0.0317(8) 0.0352(9) -0.0027(7) -0.0001(7) -0.0011(7) C20 0.0197(7) 0.0226(7) 0.0209(7) 0.0005(6) -0.0007(6) 0.0004(6) C21 0.0194(7) 0.0294(8) 0.0192(7) -0.0005(6) -0.0006(6) 0.0035(6) C22 0.0236(8) 0.0354(9) 0.0300(8) 0.0050(7) -0.0004(6) 0.0018(7) C23 0.0265(9) 0.0621(13) 0.0352(10) 0.0139(9) 0.0102(7) 0.0053(8) C24 0.0421(11) 0.0753(15) 0.0279(9) -0.0042(10) 0.0119(8) 0.0214(10) C25 0.0443(11) 0.0469(11) 0.0383(10) -0.0150(9) 0.0021(8) 0.0132(9) C26 0.0301(8) 0.0319(8) 0.0303(8) -0.0048(7) 0.0015(7) 0.0027(7) C1 0.0158(7) 0.0184(7) 0.0177(7) -0.0006(5) 0.0004(5) 0.0001(5) C7 0.0213(7) 0.0179(7) 0.0206(7) 0.0012(6) -0.0019(6) -0.0002(6) C6 0.0250(8) 0.0240(8) 0.0378(9) -0.0058(7) -0.0121(7) 0.0065(6) C5 0.0171(7) 0.0196(7) 0.0268(8) -0.0007(6) -0.0046(6) -0.0009(6) C4 0.0259(8) 0.0301(8) 0.0237(8) -0.0001(7) -0.0084(6) -0.0011(7) C3 0.0238(8) 0.0334(9) 0.0202(8) -0.0069(7) -0.0033(6) -0.0025(7) _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 C99 Cl99 1.7627(17) . ? C99 Cl99 1.7627(17) 3 ? C99 H99A 0.93(6) . ? C99 H99B 1.02(6) . ? O1 C20 1.2444(18) . ? N2 C20 1.3468(19) . ? N2 C1 1.4730(18) . ? N2 C3 1.4842(18) . ? C8 O2 1.2361(18) . ? C8 N9 1.3393(19) . ? C8 C7 1.512(2) . ? N9 C10 1.4509(19) . ? N9 H1 0.86(2) . ? O3 C30 1.4125(18) . ? O3 H14 0.89(3) . ? C30 C1 1.5232(19) . ? C30 H10 0.978(18) . ? C30 H11 1.016(17) . ? C10 C11 1.517(2) . ? C10 H00A 1.027(18) . ? C10 H00B 0.994(19) . ? C11 C12 1.383(2) . ? C11 C16 1.393(2) . ? C12 C13 1.385(3) . ? C12 H006 0.963(19) . ? C13 C14 1.378(3) . ? C13 H012 0.912(19) . ? C14 C15 1.386(3) . ? C14 H021 0.959(19) . ? C15 C16 1.384(3) . ? C15 H007 0.977(19) . ? C16 H016 0.963(19) . ? C20 C21 1.500(2) . ? C21 C22 1.390(2) . ? C21 C26 1.393(2) . ? C22 C23 1.387(2) . ? C22 H010 0.964(19) . ? C23 C24 1.380(3) . ? C23 H022 0.971(19) . ? C24 C25 1.381(3) . ? C24 H019 0.992(19) . ? C25 C26 1.384(2) . ? C25 H020 0.977(19) . ? C26 H018 0.991(19) . ? C1 C5 1.5496(19) . ? C1 C7 1.5779(19) . ? C7 C6 1.539(2) . ? C7 H2 0.968(18) . ? C6 C5 1.543(2) . ? C6 H4 0.99(2) . ? C6 H3 0.97(2) . ? C5 C4 1.529(2) . ? C5 H5 0.971(17) . ? C4 C3 1.520(2) . ? C4 H6 0.93(2) . ? C4 H7 0.990(19) . ? C3 H8 1.007(19) . ? C3 H9 1.019(18) . ? 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 Cl99 C99 Cl99 111.56(16) . 3 ? Cl99 C99 H99A 104(3) . . ? Cl99 C99 H99A 117(2) 3 . ? Cl99 C99 H99B 96(2) . . ? Cl99 C99 H99B 111(3) 3 . ? H99A C99 H99B 115(3) . . ? C20 N2 C1 122.96(12) . . ? C20 N2 C3 126.52(12) . . ? C1 N2 C3 109.87(11) . . ? O2 C8 N9 123.27(14) . . ? O2 C8 C7 122.33(13) . . ? N9 C8 C7 114.37(12) . . ? C8 N9 C10 123.56(13) . . ? C8 N9 H1 117.6(13) . . ? C10 N9 H1 118.6(13) . . ? C30 O3 H14 108.3(15) . . ? O3 C30 C1 112.06(12) . . ? O3 C30 H10 107.7(10) . . ? C1 C30 H10 109.2(10) . . ? O3 C30 H11 107.3(9) . . ? C1 C30 H11 108.8(9) . . ? H10 C30 H11 111.8(13) . . ? N9 C10 C11 113.72(12) . . ? N9 C10 H00A 106.5(10) . . ? C11 C10 H00A 109.7(10) . . ? N9 C10 H00B 108.3(10) . . ? C11 C10 H00B 110.6(10) . . ? H00A C10 H00B 107.8(14) . . ? C12 C11 C16 118.53(15) . . ? C12 C11 C10 120.76(14) . . ? C16 C11 C10 120.68(14) . . ? C11 C12 C13 121.14(16) . . ? C11 C12 H006 119.9(11) . . ? C13 C12 H006 118.9(11) . . ? C14 C13 C12 120.20(17) . . ? C14 C13 H012 121.1(12) . . ? C12 C13 H012 118.7(12) . . ? C13 C14 C15 119.18(17) . . ? C13 C14 H021 120.4(11) . . ? C15 C14 H021 120.4(11) . . ? C16 C15 C14 120.77(16) . . ? C16 C15 H007 117.1(11) . . ? C14 C15 H007 122.1(11) . . ? C15 C16 C11 120.17(16) . . ? C15 C16 H016 119.0(11) . . ? C11 C16 H016 120.8(11) . . ? O1 C20 N2 121.96(13) . . ? O1 C20 C21 119.58(13) . . ? N2 C20 C21 118.45(13) . . ? C22 C21 C26 119.48(15) . . ? C22 C21 C20 117.76(14) . . ? C26 C21 C20 122.68(14) . . ? C23 C22 C21 120.08(17) . . ? C23 C22 H010 120.3(11) . . ? C21 C22 H010 119.7(11) . . ? C24 C23 C22 120.00(18) . . ? C24 C23 H022 122.7(11) . . ? C22 C23 H022 117.3(11) . . ? C23 C24 C25 120.32(17) . . ? C23 C24 H019 120.8(11) . . ? C25 C24 H019 118.8(11) . . ? C24 C25 C26 120.06(19) . . ? C24 C25 H020 122.5(11) . . ? C26 C25 H020 117.4(11) . . ? C25 C26 C21 120.05(17) . . ? C25 C26 H018 120.1(11) . . ? C21 C26 H018 119.9(10) . . ? N2 C1 C30 110.68(11) . . ? N2 C1 C5 105.49(11) . . ? C30 C1 C5 115.63(12) . . ? N2 C1 C7 116.69(11) . . ? C30 C1 C7 117.83(12) . . ? C5 C1 C7 88.11(10) . . ? C8 C7 C6 117.13(13) . . ? C8 C7 C1 121.36(12) . . ? C6 C7 C1 89.08(11) . . ? C8 C7 H2 107.3(10) . . ? C6 C7 H2 113.2(10) . . ? C1 C7 H2 107.9(10) . . ? C7 C6 C5 89.77(11) . . ? C7 C6 H4 110.0(12) . . ? C5 C6 H4 112.5(12) . . ? C7 C6 H3 117.4(12) . . ? C5 C6 H3 115.6(11) . . ? H4 C6 H3 110.3(16) . . ? C4 C5 C6 116.28(14) . . ? C4 C5 C1 104.74(12) . . ? C6 C5 C1 89.99(11) . . ? C4 C5 H5 111.9(9) . . ? C6 C5 H5 115.5(10) . . ? C1 C5 H5 116.3(10) . . ? C3 C4 C5 104.15(12) . . ? C3 C4 H6 109.0(12) . . ? C5 C4 H6 110.6(12) . . ? C3 C4 H7 110.9(11) . . ? C5 C4 H7 113.7(11) . . ? H6 C4 H7 108.4(16) . . ? N2 C3 C4 103.27(12) . . ? N2 C3 H8 109.2(10) . . ? C4 C3 H8 110.6(10) . . ? N2 C3 H9 110.7(10) . . ? C4 C3 H9 113.0(10) . . ? H8 C3 H9 109.9(14) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C8 N9 C10 -2.0(2) . . . . ? C7 C8 N9 C10 176.08(13) . . . . ? C8 N9 C10 C11 107.09(16) . . . . ? N9 C10 C11 C12 129.62(15) . . . . ? N9 C10 C11 C16 -52.29(19) . . . . ? C16 C11 C12 C13 -0.1(2) . . . . ? C10 C11 C12 C13 178.00(15) . . . . ? C11 C12 C13 C14 -0.5(3) . . . . ? C12 C13 C14 C15 0.2(3) . . . . ? C13 C14 C15 C16 0.8(3) . . . . ? C14 C15 C16 C11 -1.4(3) . . . . ? C12 C11 C16 C15 1.1(2) . . . . ? C10 C11 C16 C15 -177.04(15) . . . . ? C1 N2 C20 O1 -1.5(2) . . . . ? C3 N2 C20 O1 168.42(14) . . . . ? C1 N2 C20 C21 179.47(12) . . . . ? C3 N2 C20 C21 -10.7(2) . . . . ? O1 C20 C21 C22 -42.5(2) . . . . ? N2 C20 C21 C22 136.61(15) . . . . ? O1 C20 C21 C26 134.34(16) . . . . ? N2 C20 C21 C26 -46.6(2) . . . . ? C26 C21 C22 C23 1.2(2) . . . . ? C20 C21 C22 C23 178.10(15) . . . . ? C21 C22 C23 C24 -0.6(3) . . . . ? C22 C23 C24 C25 0.0(3) . . . . ? C23 C24 C25 C26 0.0(3) . . . . ? C24 C25 C26 C21 0.6(3) . . . . ? C22 C21 C26 C25 -1.1(2) . . . . ? C20 C21 C26 C25 -177.92(16) . . . . ? C20 N2 C1 C30 -72.41(17) . . . . ? C3 N2 C1 C30 116.23(13) . . . . ? C20 N2 C1 C5 161.83(13) . . . . ? C3 N2 C1 C5 -9.53(15) . . . . ? C20 N2 C1 C7 66.03(18) . . . . ? C3 N2 C1 C7 -105.33(14) . . . . ? O3 C30 C1 N2 -173.27(12) . . . . ? O3 C30 C1 C5 -53.42(16) . . . . ? O3 C30 C1 C7 48.81(17) . . . . ? O2 C8 C7 C6 -17.5(2) . . . . ? N9 C8 C7 C6 164.44(13) . . . . ? O2 C8 C7 C1 -124.40(15) . . . . ? N9 C8 C7 C1 57.51(18) . . . . ? N2 C1 C7 C8 -118.89(14) . . . . ? C30 C1 C7 C8 16.54(19) . . . . ? C5 C1 C7 C8 134.70(14) . . . . ? N2 C1 C7 C6 119.49(13) . . . . ? C30 C1 C7 C6 -105.08(14) . . . . ? C5 C1 C7 C6 13.08(12) . . . . ? C8 C7 C6 C5 -138.35(13) . . . . ? C1 C7 C6 C5 -13.13(12) . . . . ? C7 C6 C5 C4 -93.11(14) . . . . ? C7 C6 C5 C1 13.37(12) . . . . ? N2 C1 C5 C4 -13.01(15) . . . . ? C30 C1 C5 C4 -135.66(13) . . . . ? C7 C1 C5 C4 104.20(12) . . . . ? N2 C1 C5 C6 -130.26(12) . . . . ? C30 C1 C5 C6 107.10(14) . . . . ? C7 C1 C5 C6 -13.05(12) . . . . ? C6 C5 C4 C3 127.45(14) . . . . ? C1 C5 C4 C3 29.99(16) . . . . ? C20 N2 C3 C4 -142.68(15) . . . . ? C1 N2 C3 C4 28.29(15) . . . . ? C5 C4 C3 N2 -35.48(16) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.45 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.193 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.041