data_f:\data_f~1\szolcs~1\exp_707\stoe\exp_707 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H20 Cl N' _chemical_formula_weight 177.71 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' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.90868(12) _cell_length_b 34.4359(6) _cell_length_c 14.35610(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4898.51(11) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.964 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 2.363 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _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 42033 _diffrn_reflns_av_R_equivalents 0.0201 _diffrn_reflns_av_sigmaI/netI 0.0081 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 75.03 _reflns_number_total 4914 _reflns_number_gt 4415 _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^)+(0.1748P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0011(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 4914 _refine_ls_number_parameters 212 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.2177 _refine_ls_wR_factor_gt 0.2134 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _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 C2 C -0.2830(3) -0.42054(10) -0.8680(2) 0.0765(8) Uani 1 1 d . . . H2A H -0.2919 -0.4215 -0.8001 0.092 Uiso 1 1 calc R . . C3 C -0.1352(4) -0.42001(14) -0.8925(3) 0.0930(11) Uani 1 1 d . . . H3B H -0.1252 -0.4208 -0.9597 0.112 Uiso 1 1 calc R . . H3A H -0.0920 -0.4429 -0.8669 0.112 Uiso 1 1 calc R . . C4 C -0.0658(4) -0.38384(15) -0.8547(3) 0.1033(13) Uani 1 1 d . . . H4B H -0.0667 -0.3844 -0.7872 0.124 Uiso 1 1 calc R . . H4A H 0.0275 -0.3834 -0.8752 0.124 Uiso 1 1 calc R . . C5 C -0.1372(5) -0.34794(16) -0.8888(4) 0.1052(13) Uani 1 1 d . . . H5B H -0.1271 -0.3462 -0.9558 0.126 Uiso 1 1 calc R . . H5A H -0.0942 -0.3253 -0.8617 0.126 Uiso 1 1 calc R . . C6 C -0.2877(4) -0.34713(11) -0.8647(2) 0.0830(9) Uani 1 1 d . . . H6A H -0.3289 -0.3253 -0.8980 0.100 Uiso 1 1 calc R . . C7 C -0.3598(6) -0.45491(13) -0.9099(3) 0.1065(13) Uani 1 1 d . . . H7C H -0.4526 -0.4538 -0.8907 0.128 Uiso 1 1 calc R . . H7B H -0.3203 -0.4788 -0.8885 0.128 Uiso 1 1 calc R . . H7A H -0.3549 -0.4537 -0.9766 0.128 Uiso 1 1 calc R . . C8 C -0.3272(5) -0.34397(10) -0.7610(2) 0.0852(9) Uani 1 1 d . . . H8B H -0.4215 -0.3510 -0.7544 0.102 Uiso 1 1 calc R . . H8A H -0.2745 -0.3626 -0.7257 0.102 Uiso 1 1 calc R . . C9 C -0.3065(8) -0.30521(15) -0.7210(4) 0.1321(19) Uani 1 1 d . . . H9B H -0.3558 -0.2862 -0.7575 0.159 Uiso 1 1 calc R . . H9A H -0.2114 -0.2986 -0.7240 0.159 Uiso 1 1 calc R . . C10 C -0.3541(7) -0.30320(17) -0.6191(4) 0.1282(17) Uani 1 1 d . . . H10C H -0.3375 -0.2777 -0.5948 0.154 Uiso 1 1 calc R . . H10B H -0.3055 -0.3220 -0.5827 0.154 Uiso 1 1 calc R . . H10A H -0.4490 -0.3087 -0.6161 0.154 Uiso 1 1 calc R . . C12 C -0.2013(3) -0.46360(7) -0.3679(2) 0.0628(6) Uani 1 1 d . . . H12A H -0.1565 -0.4841 -0.4037 0.075 Uiso 1 1 calc R . . C13 C -0.3514(3) -0.46494(9) -0.3910(3) 0.0788(8) Uani 1 1 d . . . H13B H -0.3900 -0.4885 -0.3654 0.095 Uiso 1 1 calc R . . H13A H -0.3625 -0.4658 -0.4581 0.095 Uiso 1 1 calc R . . C14 C -0.4277(3) -0.42986(12) -0.3524(3) 0.0812(8) Uani 1 1 d . . . H14B H -0.5211 -0.4309 -0.3724 0.097 Uiso 1 1 calc R . . H14A H -0.4262 -0.4306 -0.2848 0.097 Uiso 1 1 calc R . . C15 C -0.3634(3) -0.39231(10) -0.3863(3) 0.0755(7) Uani 1 1 d . . . H15B H -0.3732 -0.3905 -0.4534 0.091 Uiso 1 1 calc R . . H15A H -0.4100 -0.3704 -0.3587 0.091 Uiso 1 1 calc R . . C16 C -0.2146(3) -0.39028(7) -0.36124(18) 0.0590(6) Uani 1 1 d . . . H16A H -0.2061 -0.3912 -0.2933 0.071 Uiso 1 1 calc R . . C17 C -0.1678(4) -0.46972(9) -0.2667(2) 0.0777(8) Uani 1 1 d . . . H17C H -0.0717 -0.4686 -0.2584 0.093 Uiso 1 1 calc R . . H17B H -0.2003 -0.4947 -0.2471 0.093 Uiso 1 1 calc R . . H17A H -0.2098 -0.4498 -0.2300 0.093 Uiso 1 1 calc R . . C18 C -0.1392(4) -0.35442(9) -0.3971(3) 0.0768(8) Uani 1 1 d . . . H18B H -0.0430 -0.3582 -0.3880 0.092 Uiso 1 1 calc R . . H18A H -0.1552 -0.3517 -0.4634 0.092 Uiso 1 1 calc R . . C19 C -0.1821(5) -0.31766(11) -0.3487(5) 0.1288(19) Uani 1 1 d . . . H19B H -0.2742 -0.3118 -0.3670 0.155 Uiso 1 1 calc R . . H19A H -0.1823 -0.3224 -0.2821 0.155 Uiso 1 1 calc R . . C20 C -0.0990(6) -0.28349(14) -0.3672(6) 0.146(2) Uani 1 1 d . . . H20C H -0.1334 -0.2618 -0.3327 0.175 Uiso 1 1 calc R . . H20B H -0.1011 -0.2777 -0.4326 0.175 Uiso 1 1 calc R . . H20A H -0.0077 -0.2886 -0.3485 0.175 Uiso 1 1 calc R . . N1 N -0.3466(3) -0.38389(8) -0.90252(18) 0.0697(6) Uani 1 1 d . . . H1B H -0.440(5) -0.3818(11) -0.880(3) 0.084 Uiso 1 1 d . . . H1A H -0.339(5) -0.3856(11) -0.962(3) 0.084 Uiso 1 1 d . . . N11 N -0.1471(2) -0.42519(6) -0.40101(15) 0.0534(4) Uani 1 1 d . . . H11B H -0.051(4) -0.4252(8) -0.385(2) 0.064 Uiso 1 1 d . . . H11A H -0.155(4) -0.4215(9) -0.465(2) 0.064 Uiso 1 1 d . . . Cl1 Cl -0.16759(6) -0.429471(19) -0.61822(4) 0.0621(2) Uani 1 1 d . . . Cl2 Cl 0.33921(8) -0.37759(3) -0.88181(5) 0.0910(3) 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 C2 0.0694(17) 0.102(2) 0.0584(16) 0.0082(13) -0.0100(14) 0.0038(14) C3 0.0697(18) 0.135(3) 0.074(2) 0.0057(19) -0.0048(16) 0.0234(19) C4 0.0534(16) 0.164(4) 0.092(3) 0.019(3) -0.0032(17) -0.007(2) C5 0.086(2) 0.139(3) 0.091(2) 0.025(2) -0.004(2) -0.034(2) C6 0.084(2) 0.0962(19) 0.0692(19) 0.0132(15) -0.0067(16) -0.0072(16) C7 0.115(3) 0.101(2) 0.103(3) 0.004(2) -0.032(3) -0.004(2) C8 0.086(2) 0.098(2) 0.0717(19) 0.0088(15) -0.0025(16) -0.0116(18) C9 0.174(6) 0.114(3) 0.109(3) -0.006(2) -0.008(4) -0.023(4) C10 0.156(5) 0.115(3) 0.114(3) -0.025(3) 0.000(4) 0.010(3) C12 0.0547(13) 0.0630(12) 0.0707(16) -0.0028(10) 0.0047(12) -0.0024(9) C13 0.0547(15) 0.0878(17) 0.094(2) -0.0128(15) 0.0016(16) -0.0187(13) C14 0.0404(12) 0.117(2) 0.087(2) -0.0100(18) 0.0067(13) -0.0070(14) C15 0.0498(14) 0.0934(17) 0.0834(19) -0.0047(15) 0.0041(14) 0.0148(12) C16 0.0507(12) 0.0698(13) 0.0565(13) -0.0043(10) 0.0049(10) 0.0031(10) C17 0.0764(19) 0.0841(15) 0.0725(17) 0.0163(13) -0.0004(15) -0.0017(16) C18 0.0691(17) 0.0715(14) 0.090(2) 0.0032(13) 0.0048(16) -0.0015(12) C19 0.107(3) 0.0751(18) 0.205(5) -0.019(2) 0.031(4) 0.003(2) C20 0.135(5) 0.089(2) 0.214(7) 0.007(3) 0.005(5) -0.010(3) N1 0.0581(14) 0.1007(16) 0.0504(12) 0.0094(10) -0.0029(10) 0.0015(12) N11 0.0416(10) 0.0676(10) 0.0509(11) -0.0036(8) 0.0030(8) -0.0020(8) Cl1 0.0464(3) 0.0861(4) 0.0537(3) 0.0024(3) -0.0023(2) -0.0010(2) Cl2 0.0585(4) 0.1625(8) 0.0521(4) -0.0001(4) 0.0027(4) -0.0008(4) _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 C2 N1 1.495(4) . ? C2 C3 1.506(5) . ? C2 C7 1.530(6) . ? C2 H2A 0.9800 . ? C3 C4 1.523(7) . ? C3 H3B 0.9700 . ? C3 H3A 0.9700 . ? C4 C5 1.506(7) . ? C4 H4B 0.9700 . ? C4 H4A 0.9700 . ? C5 C6 1.531(6) . ? C5 H5B 0.9700 . ? C5 H5A 0.9700 . ? C6 N1 1.496(5) . ? C6 C8 1.543(5) . ? C6 H6A 0.9800 . ? C7 H7C 0.9600 . ? C7 H7B 0.9600 . ? C7 H7A 0.9600 . ? C8 C9 1.468(6) . ? C8 H8B 0.9700 . ? C8 H8A 0.9700 . ? C9 C10 1.539(8) . ? C9 H9B 0.9700 . ? C9 H9A 0.9700 . ? C10 H10C 0.9600 . ? C10 H10B 0.9600 . ? C10 H10A 0.9600 . ? C12 N11 1.505(3) . ? C12 C17 1.505(4) . ? C12 C13 1.524(4) . ? C12 H12A 0.9800 . ? C13 C14 1.530(5) . ? C13 H13B 0.9700 . ? C13 H13A 0.9700 . ? C14 C15 1.522(5) . ? C14 H14B 0.9700 . ? C14 H14A 0.9700 . ? C15 C16 1.519(4) . ? C15 H15B 0.9700 . ? C15 H15A 0.9700 . ? C16 N11 1.489(3) . ? C16 C18 1.532(4) . ? C16 H16A 0.9800 . ? C17 H17C 0.9600 . ? C17 H17B 0.9600 . ? C17 H17A 0.9600 . ? C18 C19 1.505(5) . ? C18 H18B 0.9700 . ? C18 H18A 0.9700 . ? C19 C20 1.461(6) . ? C19 H19B 0.9700 . ? C19 H19A 0.9700 . ? C20 H20C 0.9600 . ? C20 H20B 0.9600 . ? C20 H20A 0.9600 . ? N1 H1B 0.99(5) . ? N1 H1A 0.86(4) . ? N11 H11B 0.97(4) . ? N11 H11A 0.92(3) . ? 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 N1 C2 C3 108.8(3) . . ? N1 C2 C7 108.3(3) . . ? C3 C2 C7 113.7(4) . . ? N1 C2 H2A 108.7 . . ? C3 C2 H2A 108.7 . . ? C7 C2 H2A 108.7 . . ? C2 C3 C4 111.5(4) . . ? C2 C3 H3B 109.3 . . ? C4 C3 H3B 109.3 . . ? C2 C3 H3A 109.3 . . ? C4 C3 H3A 109.3 . . ? H3B C3 H3A 108.0 . . ? C5 C4 C3 110.1(3) . . ? C5 C4 H4B 109.6 . . ? C3 C4 H4B 109.6 . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4A 109.6 . . ? H4B C4 H4A 108.2 . . ? C4 C5 C6 113.6(3) . . ? C4 C5 H5B 108.9 . . ? C6 C5 H5B 108.9 . . ? C4 C5 H5A 108.9 . . ? C6 C5 H5A 108.9 . . ? H5B C5 H5A 107.7 . . ? N1 C6 C5 106.4(4) . . ? N1 C6 C8 108.1(3) . . ? C5 C6 C8 117.8(4) . . ? N1 C6 H6A 108.1 . . ? C5 C6 H6A 108.1 . . ? C8 C6 H6A 108.1 . . ? C2 C7 H7C 109.5 . . ? C2 C7 H7B 109.5 . . ? H7C C7 H7B 109.5 . . ? C2 C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? H7B C7 H7A 109.5 . . ? C9 C8 C6 114.0(4) . . ? C9 C8 H8B 108.8 . . ? C6 C8 H8B 108.8 . . ? C9 C8 H8A 108.8 . . ? C6 C8 H8A 108.8 . . ? H8B C8 H8A 107.6 . . ? C8 C9 C10 111.8(5) . . ? C8 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? H9B C9 H9A 107.9 . . ? C9 C10 H10C 109.5 . . ? C9 C10 H10B 109.5 . . ? H10C C10 H10B 109.5 . . ? C9 C10 H10A 109.5 . . ? H10C C10 H10A 109.5 . . ? H10B C10 H10A 109.5 . . ? N11 C12 C17 110.4(2) . . ? N11 C12 C13 107.8(2) . . ? C17 C12 C13 114.9(3) . . ? N11 C12 H12A 107.8 . . ? C17 C12 H12A 107.8 . . ? C13 C12 H12A 107.8 . . ? C12 C13 C14 112.3(2) . . ? C12 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? C12 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? H13B C13 H13A 107.9 . . ? C15 C14 C13 110.3(2) . . ? C15 C14 H14B 109.6 . . ? C13 C14 H14B 109.6 . . ? C15 C14 H14A 109.6 . . ? C13 C14 H14A 109.6 . . ? H14B C14 H14A 108.1 . . ? C16 C15 C14 111.7(3) . . ? C16 C15 H15B 109.3 . . ? C14 C15 H15B 109.3 . . ? C16 C15 H15A 109.3 . . ? C14 C15 H15A 109.3 . . ? H15B C15 H15A 107.9 . . ? N11 C16 C15 107.9(2) . . ? N11 C16 C18 107.6(2) . . ? C15 C16 C18 115.5(3) . . ? N11 C16 H16A 108.5 . . ? C15 C16 H16A 108.5 . . ? C18 C16 H16A 108.5 . . ? C12 C17 H17C 109.5 . . ? C12 C17 H17B 109.5 . . ? H17C C17 H17B 109.5 . . ? C12 C17 H17A 109.5 . . ? H17C C17 H17A 109.5 . . ? H17B C17 H17A 109.5 . . ? C19 C18 C16 112.6(3) . . ? C19 C18 H18B 109.1 . . ? C16 C18 H18B 109.1 . . ? C19 C18 H18A 109.1 . . ? C16 C18 H18A 109.1 . . ? H18B C18 H18A 107.8 . . ? C20 C19 C18 115.7(5) . . ? C20 C19 H19B 108.3 . . ? C18 C19 H19B 108.3 . . ? C20 C19 H19A 108.3 . . ? C18 C19 H19A 108.3 . . ? H19B C19 H19A 107.4 . . ? C19 C20 H20C 109.5 . . ? C19 C20 H20B 109.5 . . ? H20C C20 H20B 109.5 . . ? C19 C20 H20A 109.5 . . ? H20C C20 H20A 109.5 . . ? H20B C20 H20A 109.5 . . ? C2 N1 C6 115.5(3) . . ? C2 N1 H1B 111(2) . . ? C6 N1 H1B 101(2) . . ? C2 N1 H1A 104(3) . . ? C6 N1 H1A 113(3) . . ? H1B N1 H1A 114(4) . . ? C16 N11 C12 115.33(19) . . ? C16 N11 H11B 110.5(17) . . ? C12 N11 H11B 106.0(17) . . ? C16 N11 H11A 103(2) . . ? C12 N11 H11A 113.8(19) . . ? H11B N11 H11A 108(3) . . ? 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 N1 C2 C3 C4 55.4(4) . . . . ? C7 C2 C3 C4 176.1(3) . . . . ? C2 C3 C4 C5 -55.3(5) . . . . ? C3 C4 C5 C6 56.0(5) . . . . ? C4 C5 C6 N1 -54.8(5) . . . . ? C4 C5 C6 C8 66.6(6) . . . . ? N1 C6 C8 C9 -165.3(4) . . . . ? C5 C6 C8 C9 74.2(6) . . . . ? C6 C8 C9 C10 177.1(5) . . . . ? N11 C12 C13 C14 -53.9(4) . . . . ? C17 C12 C13 C14 69.7(4) . . . . ? C12 C13 C14 C15 55.1(4) . . . . ? C13 C14 C15 C16 -56.1(4) . . . . ? C14 C15 C16 N11 56.5(3) . . . . ? C14 C15 C16 C18 176.9(3) . . . . ? N11 C16 C18 C19 -169.9(4) . . . . ? C15 C16 C18 C19 69.5(4) . . . . ? C16 C18 C19 C20 169.7(5) . . . . ? C3 C2 N1 C6 -58.7(4) . . . . ? C7 C2 N1 C6 177.2(3) . . . . ? C5 C6 N1 C2 56.9(4) . . . . ? C8 C6 N1 C2 -70.5(4) . . . . ? C15 C16 N11 C12 -58.9(3) . . . . ? C18 C16 N11 C12 175.8(2) . . . . ? C17 C12 N11 C16 -68.7(3) . . . . ? C13 C12 N11 C16 57.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 75.04 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.932 _refine_diff_density_min -0.259 _refine_diff_density_rms 0.110