# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Armstrong, David' 'Kennedy, A. R.' 'Mulvey, R. E.' 'Parkinson, John' 'Robertson, Stuart' data_sdr1111 _database_code_depnum_ccdc_archive 'CCDC 874340' #TrackingRef '- 2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H36 Cd N2' _chemical_formula_sum 'C18 H36 Cd N2' _chemical_formula_weight 392.89 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8651(4) _cell_length_b 11.5596(3) _cell_length_c 15.5090(6) _cell_angle_alpha 90.00 _cell_angle_beta 112.201(4) _cell_angle_gamma 90.00 _cell_volume 1969.45(13) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5407 _cell_measurement_theta_min 3.2409 _cell_measurement_theta_max 29.3247 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 1.107 _exptl_absorpt_correction_T_min 0.71999 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Eos' _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 11745 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_sigmaI/netI 0.0392 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 29.39 _reflns_number_total 4834 _reflns_number_gt 3850 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _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^)+(0.0175P)^2^+0.1559P] 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 4834 _refine_ls_number_parameters 198 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_ref 0.0555 _refine_ls_wR_factor_gt 0.0512 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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 Cd1 Cd 0.443741(12) 0.743931(12) 0.099071(10) 0.01798(5) Uani 1 1 d . . . N1 N 0.29525(13) 0.67644(14) 0.11497(12) 0.0165(4) Uani 1 1 d . . . C1 C 0.17622(17) 0.71994(17) 0.05056(15) 0.0192(4) Uani 1 1 d . . . C2 C 0.07531(18) 0.6365(2) 0.04984(17) 0.0281(5) Uani 1 1 d . . . H2A H -0.0048 0.6712 0.0130 0.034 Uiso 1 1 calc R . . H2B H 0.0827 0.5637 0.0188 0.034 Uiso 1 1 calc R . . C3 C 0.08006(19) 0.6088(2) 0.14708(18) 0.0327(6) Uani 1 1 d . . . H3A H 0.0158 0.5521 0.1432 0.039 Uiso 1 1 calc R . . H3B H 0.0658 0.6799 0.1770 0.039 Uiso 1 1 calc R . . C4 C 0.20504(19) 0.55876(19) 0.20477(17) 0.0284(5) Uani 1 1 d . . . H4A H 0.2151 0.4840 0.1773 0.034 Uiso 1 1 calc R . . H4B H 0.2094 0.5435 0.2688 0.034 Uiso 1 1 calc R . . C5 C 0.30972(17) 0.64007(17) 0.20942(15) 0.0189(4) Uani 1 1 d . . . C6 C 0.14632(19) 0.84437(18) 0.07119(17) 0.0276(5) Uani 1 1 d . . . H6A H 0.1336 0.8455 0.1301 0.041 Uiso 1 1 calc R . . H6B H 0.0722 0.8709 0.0207 0.041 Uiso 1 1 calc R . . H6C H 0.2141 0.8957 0.0759 0.041 Uiso 1 1 calc R . . C7 C 0.18007(19) 0.71963(19) -0.04698(16) 0.0282(5) Uani 1 1 d . . . H7A H 0.2398 0.7766 -0.0497 0.042 Uiso 1 1 calc R . . H7B H 0.0995 0.7396 -0.0930 0.042 Uiso 1 1 calc R . . H7C H 0.2034 0.6425 -0.0607 0.042 Uiso 1 1 calc R . . C8 C 0.42874(18) 0.57168(19) 0.25005(16) 0.0264(5) Uani 1 1 d . . . H8A H 0.4974 0.6227 0.2566 0.040 Uiso 1 1 calc R . . H8B H 0.4270 0.5075 0.2083 0.040 Uiso 1 1 calc R . . H8C H 0.4380 0.5411 0.3113 0.040 Uiso 1 1 calc R . . C9 C 0.3190(2) 0.74002(18) 0.27737(15) 0.0269(5) Uani 1 1 d . . . H9A H 0.2396 0.7777 0.2600 0.040 Uiso 1 1 calc R . . H9B H 0.3792 0.7964 0.2745 0.040 Uiso 1 1 calc R . . H9C H 0.3443 0.7095 0.3409 0.040 Uiso 1 1 calc R . . N2 N 0.58777(14) 0.80583(15) 0.07363(12) 0.0183(4) Uani 1 1 d . . . C10 C 0.64031(19) 0.72600(19) 0.02459(16) 0.0258(5) Uani 1 1 d . . . C11 C 0.7190(2) 0.7940(2) -0.01648(19) 0.0402(7) Uani 1 1 d . . . H11A H 0.7629 0.7389 -0.0415 0.048 Uiso 1 1 calc R . . H11B H 0.6654 0.8417 -0.0690 0.048 Uiso 1 1 calc R . . C12 C 0.8100(2) 0.8714(2) 0.0537(2) 0.0486(8) Uani 1 1 d . . . H12A H 0.8560 0.9159 0.0232 0.058 Uiso 1 1 calc R . . H12B H 0.8685 0.8240 0.1038 0.058 Uiso 1 1 calc R . . C13 C 0.7440(2) 0.9539(2) 0.0947(2) 0.0392(7) Uani 1 1 d . . . H13A H 0.6906 1.0052 0.0448 0.047 Uiso 1 1 calc R . . H13B H 0.8045 1.0031 0.1421 0.047 Uiso 1 1 calc R . . C14 C 0.66646(18) 0.88981(19) 0.14004(16) 0.0262(5) Uani 1 1 d . . . C15 C 0.5330(2) 0.6748(3) -0.05676(18) 0.0462(7) Uani 1 1 d . . . H15A H 0.4828 0.7376 -0.0945 0.069 Uiso 1 1 calc R . . H15B H 0.4837 0.6267 -0.0324 0.069 Uiso 1 1 calc R . . H15C H 0.5639 0.6273 -0.0954 0.069 Uiso 1 1 calc R . . C16 C 0.7133(2) 0.6245(2) 0.0834(2) 0.0390(7) Uani 1 1 d . . . H16A H 0.7891 0.6536 0.1305 0.058 Uiso 1 1 calc R . . H16B H 0.7323 0.5691 0.0429 0.058 Uiso 1 1 calc R . . H16C H 0.6650 0.5860 0.1141 0.058 Uiso 1 1 calc R . . C17 C 0.5836(2) 0.9789(2) 0.15909(19) 0.0393(6) Uani 1 1 d . . . H17A H 0.5359 0.9413 0.1907 0.059 Uiso 1 1 calc R . . H17B H 0.5286 1.0121 0.1000 0.059 Uiso 1 1 calc R . . H17C H 0.6334 1.0405 0.1988 0.059 Uiso 1 1 calc R . . C18 C 0.7496(2) 0.8383(2) 0.23417(18) 0.0451(7) Uani 1 1 d . . . H18A H 0.8092 0.7865 0.2246 0.068 Uiso 1 1 calc R . . H18B H 0.7002 0.7946 0.2613 0.068 Uiso 1 1 calc R . . H18C H 0.7922 0.9009 0.2765 0.068 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 Cd1 0.01443(8) 0.02130(8) 0.01963(8) -0.00085(7) 0.00807(6) -0.00208(7) N1 0.0130(8) 0.0174(8) 0.0188(9) 0.0016(7) 0.0057(7) 0.0002(7) C1 0.0152(10) 0.0184(10) 0.0228(11) 0.0023(9) 0.0058(8) -0.0014(8) C2 0.0172(11) 0.0303(12) 0.0330(14) 0.0030(11) 0.0055(10) -0.0059(10) C3 0.0204(11) 0.0364(14) 0.0439(16) 0.0077(12) 0.0152(11) -0.0094(10) C4 0.0326(12) 0.0248(12) 0.0319(14) 0.0091(10) 0.0168(11) -0.0021(10) C5 0.0188(10) 0.0174(10) 0.0220(11) 0.0030(9) 0.0095(9) 0.0024(9) C6 0.0237(11) 0.0226(11) 0.0373(14) 0.0064(11) 0.0125(10) 0.0063(10) C7 0.0243(11) 0.0317(13) 0.0239(12) 0.0047(10) 0.0038(9) -0.0021(10) C8 0.0270(12) 0.0283(12) 0.0244(12) 0.0054(10) 0.0103(10) 0.0065(10) C9 0.0292(11) 0.0298(12) 0.0235(12) -0.0013(11) 0.0120(10) 0.0024(10) N2 0.0145(8) 0.0232(9) 0.0192(9) -0.0032(8) 0.0087(7) -0.0034(7) C10 0.0261(11) 0.0287(12) 0.0274(12) -0.0004(10) 0.0155(10) 0.0029(10) C11 0.0404(14) 0.0495(16) 0.0466(17) 0.0210(14) 0.0344(14) 0.0174(13) C12 0.0263(13) 0.0487(17) 0.082(2) 0.0330(17) 0.0325(15) 0.0076(13) C13 0.0195(12) 0.0299(13) 0.0607(19) 0.0146(13) 0.0066(12) -0.0065(10) C14 0.0199(11) 0.0254(12) 0.0276(13) -0.0015(10) 0.0026(10) -0.0066(9) C15 0.0515(16) 0.0543(18) 0.0345(16) -0.0216(14) 0.0180(13) 0.0025(14) C16 0.0408(15) 0.0279(13) 0.0557(19) 0.0064(13) 0.0267(14) 0.0087(12) C17 0.0370(14) 0.0335(14) 0.0437(17) -0.0200(13) 0.0112(12) -0.0075(12) C18 0.0445(15) 0.0457(16) 0.0284(15) -0.0021(13) -0.0052(12) -0.0071(13) _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 Cd1 N2 2.0243(15) . ? Cd1 N1 2.0253(15) . ? N1 C5 1.470(3) . ? N1 C1 1.476(2) . ? C1 C7 1.531(3) . ? C1 C2 1.534(3) . ? C1 C6 1.544(3) . ? C2 C3 1.522(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.527(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.537(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C8 1.531(3) . ? C5 C9 1.539(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? N2 C14 1.466(3) . ? N2 C10 1.475(3) . ? C10 C11 1.531(3) . ? C10 C15 1.533(3) . ? C10 C16 1.537(3) . ? C11 C12 1.504(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.518(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.543(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C17 1.527(3) . ? C14 C18 1.540(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? 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 N2 Cd1 N1 175.71(7) . . ? C5 N1 C1 119.55(15) . . ? C5 N1 Cd1 116.87(12) . . ? C1 N1 Cd1 116.12(12) . . ? N1 C1 C7 106.84(16) . . ? N1 C1 C2 109.60(17) . . ? C7 C1 C2 107.82(18) . . ? N1 C1 C6 114.41(17) . . ? C7 C1 C6 107.57(17) . . ? C2 C1 C6 110.33(17) . . ? C3 C2 C1 112.87(19) . . ? C3 C2 H2A 109.0 . . ? C1 C2 H2A 109.0 . . ? C3 C2 H2B 109.0 . . ? C1 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? C2 C3 C4 108.94(18) . . ? C2 C3 H3A 109.9 . . ? C4 C3 H3A 109.9 . . ? C2 C3 H3B 109.9 . . ? C4 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? C3 C4 C5 112.62(18) . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4B 109.1 . . ? C5 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? N1 C5 C8 107.46(16) . . ? N1 C5 C4 109.88(17) . . ? C8 C5 C4 107.87(17) . . ? N1 C5 C9 114.74(17) . . ? C8 C5 C9 106.81(17) . . ? C4 C5 C9 109.80(18) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C14 N2 C10 119.70(16) . . ? C14 N2 Cd1 117.24(13) . . ? C10 N2 Cd1 115.57(13) . . ? N2 C10 C11 109.63(18) . . ? N2 C10 C15 106.54(17) . . ? C11 C10 C15 107.7(2) . . ? N2 C10 C16 115.15(19) . . ? C11 C10 C16 110.10(18) . . ? C15 C10 C16 107.4(2) . . ? C12 C11 C10 112.9(2) . . ? C12 C11 H11A 109.0 . . ? C10 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C10 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C11 C12 C13 109.52(19) . . ? C11 C12 H12A 109.8 . . ? C13 C12 H12A 109.8 . . ? C11 C12 H12B 109.8 . . ? C13 C12 H12B 109.8 . . ? H12A C12 H12B 108.2 . . ? C12 C13 C14 112.34(19) . . ? C12 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? C12 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.9 . . ? N2 C14 C17 107.28(16) . . ? N2 C14 C18 114.82(19) . . ? C17 C14 C18 107.8(2) . . ? N2 C14 C13 109.21(19) . . ? C17 C14 C13 107.61(19) . . ? C18 C14 C13 109.85(19) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C7 -165.26(17) . . . . ? Cd1 N1 C1 C7 45.79(19) . . . . ? C5 N1 C1 C2 -48.7(2) . . . . ? Cd1 N1 C1 C2 162.35(14) . . . . ? C5 N1 C1 C6 75.8(2) . . . . ? Cd1 N1 C1 C6 -73.15(19) . . . . ? N1 C1 C2 C3 51.5(2) . . . . ? C7 C1 C2 C3 167.44(19) . . . . ? C6 C1 C2 C3 -75.3(2) . . . . ? C1 C2 C3 C4 -57.0(3) . . . . ? C2 C3 C4 C5 56.6(3) . . . . ? C1 N1 C5 C8 165.75(16) . . . . ? Cd1 N1 C5 C8 -45.52(19) . . . . ? C1 N1 C5 C4 48.6(2) . . . . ? Cd1 N1 C5 C4 -162.64(13) . . . . ? C1 N1 C5 C9 -75.6(2) . . . . ? Cd1 N1 C5 C9 73.08(19) . . . . ? C3 C4 C5 N1 -51.1(2) . . . . ? C3 C4 C5 C8 -167.99(19) . . . . ? C3 C4 C5 C9 76.0(2) . . . . ? C14 N2 C10 C11 -48.6(3) . . . . ? Cd1 N2 C10 C11 162.40(15) . . . . ? C14 N2 C10 C15 -164.8(2) . . . . ? Cd1 N2 C10 C15 46.2(2) . . . . ? C14 N2 C10 C16 76.2(2) . . . . ? Cd1 N2 C10 C16 -72.8(2) . . . . ? N2 C10 C11 C12 50.9(3) . . . . ? C15 C10 C11 C12 166.4(2) . . . . ? C16 C10 C11 C12 -76.8(3) . . . . ? C10 C11 C12 C13 -57.0(3) . . . . ? C11 C12 C13 C14 57.2(3) . . . . ? C10 N2 C14 C17 165.30(19) . . . . ? Cd1 N2 C14 C17 -46.2(2) . . . . ? C10 N2 C14 C18 -74.9(3) . . . . ? Cd1 N2 C14 C18 73.6(2) . . . . ? C10 N2 C14 C13 49.0(2) . . . . ? Cd1 N2 C14 C13 -162.56(14) . . . . ? C12 C13 C14 N2 -51.5(3) . . . . ? C12 C13 C14 C17 -167.7(2) . . . . ? C12 C13 C14 C18 75.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.890 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.365 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.074 #===END