# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yue Wang' _publ_contact_author_email yuewang@jlu.edu.cn _publ_section_title ; Basket-Shaped Quinacridone Cyclophanes: Synthesis, Solid-State Structures, and Properties ; loop_ _publ_author_name 'Dingyi Yu.' 'Tai Peng.' 'Hongyu Zhang.' 'Hai Bi.' 'Jingying Zhang.' 'Yue Wang.' # Attachment '- 5.CIF' data_q1 _database_code_depnum_ccdc_archive 'CCDC 759654' #TrackingRef '- 5.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H42 N2 O2' _chemical_formula_weight 534.72 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3832(17) _cell_length_b 12.547(3) _cell_length_c 13.805(3) _cell_angle_alpha 87.60(3) _cell_angle_beta 83.31(3) _cell_angle_gamma 85.67(3) _cell_volume 1437.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7106 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.69 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9709 _exptl_absorpt_correction_T_max 0.9910 _exptl_absorpt_process_details ; Higashi, T. (1995) Progrom for Absorption Correcttion. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_method 'Omega scan' _diffrn_detector_area_resol_mean 10.0 _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 14093 _diffrn_reflns_av_R_equivalents 0.0675 _diffrn_reflns_av_sigmaI/netI 0.1030 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6423 _reflns_number_gt 2276 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0958P)^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 0 _refine_ls_number_reflns 6423 _refine_ls_number_parameters 365 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2037 _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.2195 _refine_ls_wR_factor_gt 0.1643 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.927 _refine_ls_shift/su_max 0.002 _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 C1 C 0.6730(3) -0.2115(3) 0.7856(2) 0.0420(8) Uani 1 1 d . . . C2 C 0.7722(3) -0.2929(3) 0.8269(2) 0.0523(9) Uani 1 1 d . . . H2A H 0.8830 -0.2874 0.8208 0.063 Uiso 1 1 calc R . . C3 C 0.7086(4) -0.3792(3) 0.8753(3) 0.0555(9) Uani 1 1 d . . . C4 C 0.5440(4) -0.3887(3) 0.8833(3) 0.0558(9) Uani 1 1 d . . . H4A H 0.5023 -0.4487 0.9158 0.067 Uiso 1 1 calc R . . C5 C 0.4402(3) -0.3127(3) 0.8452(2) 0.0472(8) Uani 1 1 d . . . C6 C 0.5043(3) -0.2210(3) 0.7955(2) 0.0426(8) Uani 1 1 d . . . C7 C 0.4008(3) -0.1364(3) 0.7546(2) 0.0450(8) Uani 1 1 d . . . C8 C 0.4822(3) -0.0548(2) 0.6910(2) 0.0408(8) Uani 1 1 d . . . C9 C 0.3890(3) 0.0203(3) 0.6417(2) 0.0432(8) Uani 1 1 d . . . H9A H 0.2779 0.0166 0.6482 0.052 Uiso 1 1 calc R . . C10 C 0.4581(3) 0.1010(3) 0.5828(2) 0.0400(7) Uani 1 1 d . . . C11 C 0.4367(3) 0.2640(3) 0.4823(2) 0.0439(8) Uani 1 1 d . . . C12 C 0.3412(4) 0.3480(3) 0.4429(2) 0.0493(9) Uani 1 1 d . . . H12A H 0.2297 0.3465 0.4525 0.059 Uiso 1 1 calc R . . C13 C 0.4080(4) 0.4318(3) 0.3907(2) 0.0513(9) Uani 1 1 d . . . C14 C 0.5749(4) 0.4344(3) 0.3769(2) 0.0549(9) Uani 1 1 d . . . H14A H 0.6198 0.4923 0.3426 0.066 Uiso 1 1 calc R . . C15 C 0.6756(4) 0.3540(3) 0.4125(2) 0.0494(9) Uani 1 1 d . . . C16 C 0.6074(3) 0.2665(3) 0.4657(2) 0.0449(8) Uani 1 1 d . . . C17 C 0.7089(3) 0.1787(3) 0.5035(2) 0.0497(9) Uani 1 1 d . . . C18 C 0.6263(3) 0.1006(3) 0.5710(2) 0.0409(8) Uani 1 1 d . . . C19 C 0.7195(3) 0.0256(3) 0.6199(2) 0.0429(8) Uani 1 1 d . . . H19A H 0.8310 0.0269 0.6106 0.051 Uiso 1 1 calc R . . C20 C 0.6502(3) -0.0515(2) 0.6825(2) 0.0400(8) Uani 1 1 d . . . C21 C 0.8176(4) -0.4654(3) 0.9189(3) 0.0845(14) Uani 1 1 d . . . H21A H 0.9264 -0.4599 0.8895 0.127 Uiso 1 1 calc R . . H21B H 0.7832 -0.5345 0.9068 0.127 Uiso 1 1 calc R . . H21C H 0.8125 -0.4567 0.9879 0.127 Uiso 1 1 calc R . . C22 C 0.2630(4) -0.3304(3) 0.8568(3) 0.0606(10) Uani 1 1 d . . . H22A H 0.2469 -0.4011 0.8836 0.091 Uiso 1 1 calc R . . H22B H 0.2231 -0.3225 0.7943 0.091 Uiso 1 1 calc R . . H22C H 0.2062 -0.2788 0.9000 0.091 Uiso 1 1 calc R . . C23 C 0.3026(4) 0.5225(3) 0.3507(3) 0.0669(11) Uani 1 1 d . . . H23A H 0.1916 0.5071 0.3643 0.100 Uiso 1 1 calc R . . H23B H 0.3302 0.5302 0.2814 0.100 Uiso 1 1 calc R . . H23C H 0.3191 0.5877 0.3809 0.100 Uiso 1 1 calc R . . C24 C 0.8547(4) 0.3655(3) 0.3955(3) 0.0656(11) Uani 1 1 d . . . H24A H 0.8750 0.4307 0.3588 0.098 Uiso 1 1 calc R . . H24B H 0.9062 0.3059 0.3597 0.098 Uiso 1 1 calc R . . H24C H 0.8968 0.3671 0.4571 0.098 Uiso 1 1 calc R . . C25 C 0.9046(3) -0.0959(3) 0.7523(3) 0.0481(9) Uani 1 1 d . . . H25A H 0.9682 -0.0845 0.6898 0.058 Uiso 1 1 calc R . . H25B H 0.9577 -0.1548 0.7867 0.058 Uiso 1 1 calc R . . C26 C 0.8986(4) 0.0025(3) 0.8099(3) 0.0628(10) Uani 1 1 d . . . H26A H 0.8622 0.0631 0.7701 0.075 Uiso 1 1 calc R . . H26B H 1.0070 0.0138 0.8232 0.075 Uiso 1 1 calc R . . C27 C 0.7916(5) 0.0007(3) 0.9048(3) 0.0750(12) Uani 1 1 d . . . H27A H 0.8363 -0.0530 0.9486 0.090 Uiso 1 1 calc R . . H27B H 0.6864 -0.0198 0.8932 0.090 Uiso 1 1 calc R . . C28 C 0.7720(6) 0.1076(4) 0.9538(3) 0.0945(15) Uani 1 1 d . . . H28A H 0.8781 0.1324 0.9570 0.113 Uiso 1 1 calc R . . H28B H 0.7225 0.0970 1.0203 0.113 Uiso 1 1 calc R . . C29 C 0.6709(5) 0.1955(4) 0.9032(3) 0.0889(14) Uani 1 1 d . . . H29A H 0.6821 0.2628 0.9329 0.107 Uiso 1 1 calc R . . H29B H 0.7158 0.2018 0.8354 0.107 Uiso 1 1 calc R . . C30 C 0.4948(5) 0.1800(4) 0.9062(3) 0.0851(14) Uani 1 1 d . . . H30A H 0.4479 0.1782 0.9738 0.102 Uiso 1 1 calc R . . H30B H 0.4829 0.1109 0.8799 0.102 Uiso 1 1 calc R . . C31 C 0.3996(5) 0.2653(4) 0.8502(4) 0.0959(15) Uani 1 1 d . . . H31A H 0.4161 0.3349 0.8740 0.115 Uiso 1 1 calc R . . H31B H 0.4424 0.2643 0.7819 0.115 Uiso 1 1 calc R . . C32 C 0.2213(5) 0.2524(4) 0.8583(3) 0.0948(15) Uani 1 1 d . . . H32A H 0.1766 0.2630 0.9255 0.114 Uiso 1 1 calc R . . H32B H 0.2057 0.1793 0.8433 0.114 Uiso 1 1 calc R . . C33 C 0.1261(5) 0.3270(4) 0.7931(3) 0.0887(13) Uani 1 1 d . . . H33A H 0.1429 0.4000 0.8075 0.106 Uiso 1 1 calc R . . H33B H 0.0126 0.3168 0.8101 0.106 Uiso 1 1 calc R . . C34 C 0.1661(5) 0.3137(3) 0.6838(3) 0.0816(13) Uani 1 1 d . . . H34A H 0.1148 0.3736 0.6496 0.098 Uiso 1 1 calc R . . H34B H 0.2816 0.3153 0.6670 0.098 Uiso 1 1 calc R . . C35 C 0.1131(4) 0.2119(3) 0.6495(3) 0.0685(11) Uani 1 1 d . . . H35A H -0.0027 0.2201 0.6484 0.082 Uiso 1 1 calc R . . H35B H 0.1349 0.1555 0.6974 0.082 Uiso 1 1 calc R . . C36 C 0.1891(3) 0.1749(3) 0.5498(2) 0.0469(8) Uani 1 1 d . . . H36A H 0.1630 0.1020 0.5420 0.056 Uiso 1 1 calc R . . H36B H 0.1426 0.2194 0.4997 0.056 Uiso 1 1 calc R . . N1 N 0.7426(3) -0.1250(2) 0.73532(19) 0.0443(7) Uani 1 1 d . . . N2 N 0.3646(2) 0.1794(2) 0.53543(18) 0.0425(7) Uani 1 1 d . . . O1 O 0.2535(2) -0.1304(2) 0.7702(2) 0.0747(9) Uani 1 1 d . . . O2 O 0.8563(2) 0.1670(2) 0.48368(18) 0.0755(9) 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 C1 0.0333(15) 0.045(2) 0.0469(19) -0.0020(16) -0.0008(14) -0.0054(14) C2 0.0325(15) 0.055(2) 0.068(2) 0.0079(19) -0.0046(16) 0.0020(15) C3 0.0446(18) 0.056(2) 0.065(2) 0.0057(19) -0.0068(17) 0.0027(17) C4 0.0508(19) 0.052(2) 0.063(2) 0.0084(19) -0.0038(17) -0.0056(17) C5 0.0402(16) 0.053(2) 0.048(2) -0.0017(17) 0.0017(15) -0.0115(16) C6 0.0295(14) 0.051(2) 0.0476(19) -0.0051(16) -0.0024(14) -0.0046(14) C7 0.0304(15) 0.049(2) 0.055(2) 0.0005(17) -0.0032(14) -0.0040(14) C8 0.0299(14) 0.045(2) 0.0486(19) -0.0026(16) -0.0054(14) -0.0052(14) C9 0.0271(14) 0.048(2) 0.055(2) -0.0029(17) -0.0044(14) -0.0063(14) C10 0.0321(14) 0.0442(19) 0.0450(18) -0.0026(15) -0.0080(13) -0.0046(14) C11 0.0394(16) 0.055(2) 0.0388(17) -0.0025(16) -0.0059(14) -0.0111(15) C12 0.0413(17) 0.053(2) 0.053(2) 0.0039(18) -0.0049(16) -0.0031(16) C13 0.0544(19) 0.049(2) 0.049(2) -0.0051(17) -0.0021(16) 0.0003(17) C14 0.057(2) 0.052(2) 0.055(2) 0.0047(18) 0.0005(17) -0.0157(18) C15 0.0459(17) 0.061(2) 0.0429(19) 0.0012(17) -0.0041(15) -0.0147(17) C16 0.0402(16) 0.054(2) 0.0419(18) -0.0008(16) -0.0084(14) -0.0083(15) C17 0.0339(16) 0.072(3) 0.0448(19) 0.0044(18) -0.0073(14) -0.0159(16) C18 0.0299(14) 0.050(2) 0.0437(18) -0.0017(16) -0.0054(13) -0.0093(14) C19 0.0251(13) 0.059(2) 0.0451(18) -0.0036(16) -0.0023(13) -0.0069(14) C20 0.0263(13) 0.047(2) 0.0464(18) 0.0013(16) -0.0058(13) -0.0026(14) C21 0.058(2) 0.075(3) 0.114(4) 0.035(3) -0.006(2) 0.007(2) C22 0.0458(18) 0.069(3) 0.068(2) 0.015(2) -0.0070(17) -0.0197(17) C23 0.071(2) 0.061(3) 0.065(3) 0.010(2) -0.004(2) 0.005(2) C24 0.0471(18) 0.075(3) 0.076(3) 0.014(2) -0.0045(18) -0.0216(18) C25 0.0252(14) 0.055(2) 0.064(2) 0.0071(19) -0.0073(14) -0.0062(14) C26 0.0459(18) 0.073(3) 0.073(3) 0.001(2) -0.0136(18) -0.0141(18) C27 0.092(3) 0.080(3) 0.056(2) 0.013(2) -0.011(2) -0.024(2) C28 0.100(3) 0.101(4) 0.087(3) -0.015(3) -0.012(3) -0.020(3) C29 0.098(3) 0.084(4) 0.087(3) -0.015(3) -0.006(3) -0.018(3) C30 0.099(3) 0.085(4) 0.074(3) -0.012(3) -0.005(3) -0.025(3) C31 0.092(3) 0.098(4) 0.096(4) 0.001(3) 0.004(3) -0.019(3) C32 0.094(3) 0.106(4) 0.083(3) 0.001(3) 0.004(3) -0.026(3) C33 0.090(3) 0.084(3) 0.088(3) -0.024(3) 0.015(3) -0.003(3) C34 0.065(2) 0.064(3) 0.109(4) -0.008(3) 0.014(2) -0.001(2) C35 0.0430(18) 0.069(3) 0.093(3) -0.009(2) -0.0016(19) -0.0085(18) C36 0.0273(14) 0.057(2) 0.058(2) -0.0006(18) -0.0085(14) -0.0064(14) N1 0.0255(11) 0.0511(17) 0.0566(17) 0.0016(14) -0.0059(12) -0.0039(12) N2 0.0281(12) 0.0502(17) 0.0495(16) 0.0028(14) -0.0055(11) -0.0062(12) O1 0.0265(11) 0.0830(19) 0.111(2) 0.0366(17) -0.0028(12) -0.0091(11) O2 0.0288(11) 0.107(2) 0.0884(19) 0.0396(17) -0.0068(12) -0.0129(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 C1 N1 1.393(4) . ? C1 C2 1.412(4) . ? C1 C6 1.418(4) . ? C2 C3 1.360(4) . ? C2 H2A 0.9300 . ? C3 C4 1.385(4) . ? C3 C21 1.514(4) . ? C4 C5 1.371(4) . ? C4 H4A 0.9300 . ? C5 C6 1.424(4) . ? C5 C22 1.507(4) . ? C6 C7 1.457(4) . ? C7 O1 1.226(3) . ? C7 C8 1.475(4) . ? C8 C9 1.385(4) . ? C8 C20 1.404(4) . ? C9 C10 1.391(4) . ? C9 H9A 0.9300 . ? C10 N2 1.400(4) . ? C10 C18 1.400(4) . ? C11 N2 1.400(4) . ? C11 C12 1.404(4) . ? C11 C16 1.426(4) . ? C12 C13 1.367(4) . ? C12 H12A 0.9300 . ? C13 C14 1.393(4) . ? C13 C23 1.513(4) . ? C14 C15 1.377(4) . ? C14 H14A 0.9300 . ? C15 C16 1.414(4) . ? C15 C24 1.509(4) . ? C16 C17 1.458(4) . ? C17 O2 1.233(3) . ? C17 C18 1.477(4) . ? C18 C19 1.383(4) . ? C19 C20 1.384(4) . ? C19 H19A 0.9300 . ? C20 N1 1.396(4) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 N1 1.480(3) . ? C25 C26 1.490(5) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.499(5) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.517(6) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.535(6) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.499(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.525(6) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.506(6) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.519(6) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.520(6) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.497(5) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.522(5) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 N2 1.467(3) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? 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 C1 C2 119.5(3) . . ? N1 C1 C6 121.7(3) . . ? C2 C1 C6 118.8(3) . . ? C3 C2 C1 121.1(3) . . ? C3 C2 H2A 119.5 . . ? C1 C2 H2A 119.5 . . ? C2 C3 C4 119.7(3) . . ? C2 C3 C21 120.1(3) . . ? C4 C3 C21 120.2(3) . . ? C5 C4 C3 122.4(3) . . ? C5 C4 H4A 118.8 . . ? C3 C4 H4A 118.8 . . ? C4 C5 C6 118.7(3) . . ? C4 C5 C22 118.6(3) . . ? C6 C5 C22 122.7(3) . . ? C1 C6 C5 119.3(3) . . ? C1 C6 C7 119.2(3) . . ? C5 C6 C7 121.6(3) . . ? O1 C7 C6 123.8(3) . . ? O1 C7 C8 119.7(3) . . ? C6 C7 C8 116.5(2) . . ? C9 C8 C20 120.6(3) . . ? C9 C8 C7 118.6(2) . . ? C20 C8 C7 120.7(3) . . ? C8 C9 C10 121.4(3) . . ? C8 C9 H9A 119.3 . . ? C10 C9 H9A 119.3 . . ? C9 C10 N2 121.8(2) . . ? C9 C10 C18 117.6(3) . . ? N2 C10 C18 120.6(3) . . ? N2 C11 C12 120.3(3) . . ? N2 C11 C16 121.2(3) . . ? C12 C11 C16 118.5(3) . . ? C13 C12 C11 121.7(3) . . ? C13 C12 H12A 119.2 . . ? C11 C12 H12A 119.2 . . ? C12 C13 C14 119.2(3) . . ? C12 C13 C23 120.8(3) . . ? C14 C13 C23 120.1(3) . . ? C15 C14 C13 122.1(3) . . ? C15 C14 H14A 118.9 . . ? C13 C14 H14A 118.9 . . ? C14 C15 C16 119.0(3) . . ? C14 C15 C24 118.1(3) . . ? C16 C15 C24 122.9(3) . . ? C15 C16 C11 119.4(3) . . ? C15 C16 C17 121.1(3) . . ? C11 C16 C17 119.5(3) . . ? O2 C17 C16 124.4(3) . . ? O2 C17 C18 119.2(3) . . ? C16 C17 C18 116.4(2) . . ? C19 C18 C10 121.0(3) . . ? C19 C18 C17 118.3(2) . . ? C10 C18 C17 120.7(3) . . ? C18 C19 C20 121.4(3) . . ? C18 C19 H19A 119.3 . . ? C20 C19 H19A 119.3 . . ? C19 C20 N1 121.9(2) . . ? C19 C20 C8 117.9(3) . . ? N1 C20 C8 120.2(3) . . ? C3 C21 H21A 109.5 . . ? C3 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C3 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C5 C22 H22A 109.5 . . ? C5 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C5 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C13 C23 H23A 109.5 . . ? C13 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C13 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C15 C24 H24A 109.5 . . ? C15 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C15 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 C26 112.4(3) . . ? N1 C25 H25A 109.1 . . ? C26 C25 H25A 109.1 . . ? N1 C25 H25B 109.1 . . ? C26 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C25 C26 C27 115.3(3) . . ? C25 C26 H26A 108.5 . . ? C27 C26 H26A 108.5 . . ? C25 C26 H26B 108.5 . . ? C27 C26 H26B 108.5 . . ? H26A C26 H26B 107.5 . . ? C26 C27 C28 113.0(4) . . ? C26 C27 H27A 109.0 . . ? C28 C27 H27A 109.0 . . ? C26 C27 H27B 109.0 . . ? C28 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? C27 C28 C29 115.0(4) . . ? C27 C28 H28A 108.5 . . ? C29 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? C29 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C30 C29 C28 116.3(4) . . ? C30 C29 H29A 108.2 . . ? C28 C29 H29A 108.2 . . ? C30 C29 H29B 108.2 . . ? C28 C29 H29B 108.2 . . ? H29A C29 H29B 107.4 . . ? C29 C30 C31 115.0(4) . . ? C29 C30 H30A 108.5 . . ? C31 C30 H30A 108.5 . . ? C29 C30 H30B 108.5 . . ? C31 C30 H30B 108.5 . . ? H30A C30 H30B 107.5 . . ? C32 C31 C30 114.6(4) . . ? C32 C31 H31A 108.6 . . ? C30 C31 H31A 108.6 . . ? C32 C31 H31B 108.6 . . ? C30 C31 H31B 108.6 . . ? H31A C31 H31B 107.6 . . ? C31 C32 C33 116.0(4) . . ? C31 C32 H32A 108.3 . . ? C33 C32 H32A 108.3 . . ? C31 C32 H32B 108.3 . . ? C33 C32 H32B 108.3 . . ? H32A C32 H32B 107.4 . . ? C32 C33 C34 116.2(4) . . ? C32 C33 H33A 108.2 . . ? C34 C33 H33A 108.2 . . ? C32 C33 H33B 108.2 . . ? C34 C33 H33B 108.2 . . ? H33A C33 H33B 107.4 . . ? C35 C34 C33 113.2(4) . . ? C35 C34 H34A 108.9 . . ? C33 C34 H34A 108.9 . . ? C35 C34 H34B 108.9 . . ? C33 C34 H34B 108.9 . . ? H34A C34 H34B 107.8 . . ? C34 C35 C36 117.0(3) . . ? C34 C35 H35A 108.1 . . ? C36 C35 H35A 108.1 . . ? C34 C35 H35B 108.1 . . ? C36 C35 H35B 108.1 . . ? H35A C35 H35B 107.3 . . ? N2 C36 C35 113.4(3) . . ? N2 C36 H36A 108.9 . . ? C35 C36 H36A 108.9 . . ? N2 C36 H36B 108.9 . . ? C35 C36 H36B 108.9 . . ? H36A C36 H36B 107.7 . . ? C1 N1 C20 120.5(2) . . ? C1 N1 C25 121.0(2) . . ? C20 N1 C25 117.4(3) . . ? C11 N2 C10 120.5(2) . . ? C11 N2 C36 121.2(2) . . ? C10 N2 C36 118.1(2) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.256 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.045