data_mxr6t _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H34 N2' _chemical_formula_sum 'C36 H34 N2' _chemical_formula_weight 494.65 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' _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 5.538(3) _cell_length_b 9.573(5) _cell_length_c 25.815(14) _cell_angle_alpha 90.00 _cell_angle_beta 87.270(12) _cell_angle_gamma 90.00 _cell_volume 1367.1(13) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 715 _cell_measurement_theta_min 2.269 _cell_measurement_theta_max 27.720 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.202 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 298(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 8236 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_sigmaI/netI 0.2293 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.79 _diffrn_reflns_theta_max 28.27 _reflns_number_total 6090 _reflns_number_gt 1717 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0574P)^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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6090 _refine_ls_number_parameters 345 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2243 _refine_ls_R_factor_gt 0.0823 _refine_ls_wR_factor_ref 0.2167 _refine_ls_wR_factor_gt 0.1743 _refine_ls_goodness_of_fit_ref 0.829 _refine_ls_restrained_S_all 0.829 _refine_ls_shift/su_max 0.070 _refine_ls_shift/su_mean 0.013 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 0.5555(7) 0.6180(5) 0.38305(17) 0.0501(12) Uani 1 1 d . . . C2 C 0.4030(8) 0.6866(5) 0.41882(18) 0.0592(13) Uani 1 1 d . . . H2 H 0.2633 0.6420 0.4316 0.071 Uiso 1 1 calc R . . C3 C 0.4540(9) 0.8198(6) 0.4359(2) 0.0715(15) Uani 1 1 d . . . H3 H 0.3466 0.8648 0.4592 0.086 Uiso 1 1 calc R . . C4 C 0.6603(10) 0.8848(5) 0.4189(2) 0.0706(15) Uani 1 1 d . . . H4 H 0.6954 0.9740 0.4306 0.085 Uiso 1 1 calc R . . C5 C 0.8170(9) 0.8184(6) 0.3843(2) 0.0700(14) Uani 1 1 d . . . H5 H 0.9587 0.8629 0.3727 0.084 Uiso 1 1 calc R . . C6 C 0.7664(8) 0.6871(5) 0.36663(19) 0.0649(14) Uani 1 1 d . . . H6 H 0.8749 0.6435 0.3433 0.078 Uiso 1 1 calc R . . C7 C 0.4834(7) 0.4782(5) 0.36208(18) 0.0596(13) Uani 1 1 d . . . H7 H 0.3509 0.4387 0.3840 0.072 Uiso 1 1 calc R . . C8 C 0.4086(8) 0.4852(5) 0.3044(2) 0.0702(14) Uani 1 1 d . . . H8A H 0.2340 0.4819 0.3030 0.084 Uiso 1 1 calc R . . H8B H 0.4657 0.5716 0.2885 0.084 Uiso 1 1 calc R . . C9 C 0.5237(8) 0.3586(5) 0.27542(19) 0.0589(12) Uani 1 1 d . . . H9 H 0.4009 0.2856 0.2726 0.071 Uiso 1 1 calc R . . C10 C 0.7089(7) 0.3098(4) 0.31120(18) 0.0524(12) Uani 1 1 d . . . C11 C 0.8897(7) 0.2161(5) 0.31358(19) 0.0608(13) Uani 1 1 d . . . H11 H 0.9441 0.1567 0.2870 0.073 Uiso 1 1 calc R . . C12 C 0.9841(7) 0.2240(4) 0.36472(17) 0.0510(11) Uani 1 1 d . . . C13 C 1.1686(8) 0.1583(5) 0.3896(2) 0.0688(14) Uani 1 1 d . . . H13 H 1.2648 0.0917 0.3724 0.083 Uiso 1 1 calc R . . C14 C 1.2068(8) 0.1931(5) 0.4397(2) 0.0672(14) Uani 1 1 d . . . H14 H 1.3294 0.1485 0.4567 0.081 Uiso 1 1 calc R . . C15 C 1.0676(8) 0.2932(5) 0.46604(18) 0.0662(14) Uani 1 1 d . . . H15 H 1.0980 0.3140 0.5003 0.079 Uiso 1 1 calc R . . C16 C 0.8854(8) 0.3622(5) 0.44228(18) 0.0593(13) Uani 1 1 d . . . H16 H 0.7922 0.4296 0.4598 0.071 Uiso 1 1 calc R . . C17 C 0.8460(7) 0.3276(4) 0.39131(17) 0.0520(12) Uani 1 1 d . . . C18 C 0.4456(7) 1.1184(4) 0.11671(17) 0.0479(11) Uani 1 1 d . . . C19 C 0.2336(7) 1.1860(5) 0.13381(19) 0.0612(13) Uani 1 1 d . . . H19 H 0.1263 1.1422 0.1574 0.073 Uiso 1 1 calc R . . C20 C 0.1831(9) 1.3183(5) 0.1157(2) 0.0707(15) Uani 1 1 d . . . H20 H 0.0419 1.3634 0.1274 0.085 Uiso 1 1 calc R . . C21 C 0.3380(9) 1.3833(5) 0.0810(2) 0.0686(14) Uani 1 1 d . . . H21 H 0.3011 1.4718 0.0688 0.082 Uiso 1 1 calc R . . C22 C 0.5471(9) 1.3192(5) 0.06394(19) 0.0696(14) Uani 1 1 d . . . H22 H 0.6548 1.3644 0.0408 0.083 Uiso 1 1 calc R . . C23 C 0.5966(7) 1.1866(5) 0.08146(17) 0.0532(12) Uani 1 1 d . . . H23 H 0.7369 1.1421 0.0690 0.064 Uiso 1 1 calc R . . C24 C 0.5142(7) 0.9785(5) 0.13825(17) 0.0512(11) Uani 1 1 d . . . H24 H 0.6472 0.9386 0.1166 0.061 Uiso 1 1 calc R . . C25 C 0.5873(9) 0.9848(5) 0.1951(2) 0.0740(15) Uani 1 1 d . . . H25A H 0.7620 0.9832 0.1964 0.089 Uiso 1 1 calc R . . H25B H 0.5284 1.0707 0.2111 0.089 Uiso 1 1 calc R . . C26 C 0.4788(7) 0.8592(5) 0.22440(18) 0.0547(12) Uani 1 1 d . . . H26 H 0.6037 0.7875 0.2271 0.066 Uiso 1 1 calc R . . C27 C 0.2918(8) 0.8079(5) 0.18842(17) 0.0506(12) Uani 1 1 d . . . C28 C 0.1097(8) 0.7147(5) 0.18640(18) 0.0593(13) Uani 1 1 d . . . H28 H 0.0549 0.6551 0.2129 0.071 Uiso 1 1 calc R . . C29 C 0.0170(7) 0.7253(4) 0.13578(17) 0.0492(11) Uani 1 1 d . . . C30 C -0.1674(8) 0.6571(5) 0.1101(2) 0.0624(13) Uani 1 1 d . . . H30 H -0.2609 0.5886 0.1270 0.075 Uiso 1 1 calc R . . C31 C -0.2070(8) 0.6932(5) 0.0601(2) 0.0662(13) Uani 1 1 d . . . H31 H -0.3307 0.6491 0.0433 0.079 Uiso 1 1 calc R . . C32 C -0.0694(9) 0.7934(6) 0.03346(19) 0.0695(14) Uani 1 1 d . . . H32 H -0.1006 0.8140 -0.0008 0.083 Uiso 1 1 calc R . . C33 C 0.1141(8) 0.8629(5) 0.05739(18) 0.0631(13) Uani 1 1 d . . . H33 H 0.2076 0.9305 0.0401 0.076 Uiso 1 1 calc R . . C34 C 0.1519(7) 0.8272(4) 0.10824(18) 0.0506(12) Uani 1 1 d . . . C35 C 0.3756(9) 0.8942(6) 0.27847(18) 0.0840(17) Uani 1 1 d . . . H35A H 0.2527 0.9643 0.2762 0.126 Uiso 1 1 calc R . . H35B H 0.5023 0.9288 0.2991 0.126 Uiso 1 1 calc R . . H35C H 0.3068 0.8117 0.2943 0.126 Uiso 1 1 calc R . . C36 C 0.6247(9) 0.3945(6) 0.2218(2) 0.0870(17) Uani 1 1 d . . . H36A H 0.7411 0.4683 0.2240 0.131 Uiso 1 1 calc R . . H36B H 0.4960 0.4245 0.2008 0.131 Uiso 1 1 calc R . . H36C H 0.7014 0.3137 0.2064 0.131 Uiso 1 1 calc R . . N1 N 0.6835(6) 0.3795(3) 0.35777(14) 0.0528(10) Uani 1 1 d . . . N2 N 0.3162(6) 0.8796(4) 0.14240(14) 0.0498(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 0.049(3) 0.051(3) 0.049(3) 0.006(2) 0.002(2) 0.019(2) C2 0.057(3) 0.060(3) 0.060(3) 0.003(3) 0.001(2) 0.014(2) C3 0.078(4) 0.067(4) 0.070(4) -0.012(3) -0.002(3) 0.022(3) C4 0.080(4) 0.057(4) 0.075(4) -0.005(3) -0.015(3) 0.016(3) C5 0.065(3) 0.062(4) 0.083(4) 0.003(3) -0.011(3) 0.003(3) C6 0.059(3) 0.066(4) 0.069(4) -0.003(3) 0.006(3) 0.019(3) C7 0.056(3) 0.058(3) 0.065(4) -0.002(3) 0.002(2) 0.019(2) C8 0.079(3) 0.057(3) 0.077(4) -0.007(3) -0.027(3) 0.012(3) C9 0.056(3) 0.052(3) 0.068(4) -0.001(3) -0.005(2) -0.002(2) C10 0.051(3) 0.049(3) 0.056(3) 0.001(2) 0.002(2) 0.002(2) C11 0.062(3) 0.055(3) 0.065(4) -0.013(2) 0.007(2) 0.005(2) C12 0.058(3) 0.046(3) 0.049(3) -0.006(2) -0.008(2) 0.007(2) C13 0.074(3) 0.062(4) 0.070(4) -0.002(3) -0.002(3) 0.018(3) C14 0.075(3) 0.060(3) 0.067(4) 0.004(3) -0.010(3) 0.018(3) C15 0.084(4) 0.070(4) 0.045(3) 0.004(3) -0.008(3) 0.018(3) C16 0.080(3) 0.054(3) 0.043(3) 0.005(2) 0.007(2) 0.015(2) C17 0.064(3) 0.050(3) 0.041(3) 0.005(2) 0.008(2) 0.019(2) C18 0.046(3) 0.046(3) 0.052(3) -0.006(2) -0.003(2) -0.009(2) C19 0.048(3) 0.059(3) 0.075(4) -0.001(3) 0.009(2) -0.005(2) C20 0.067(3) 0.061(4) 0.084(4) -0.006(3) -0.005(3) 0.017(3) C21 0.078(4) 0.059(4) 0.069(4) 0.009(3) -0.010(3) 0.000(3) C22 0.080(4) 0.062(4) 0.066(4) 0.016(3) 0.002(3) -0.006(3) C23 0.050(3) 0.056(3) 0.054(3) -0.006(2) -0.006(2) -0.006(2) C24 0.046(3) 0.052(3) 0.055(3) -0.001(2) -0.003(2) -0.002(2) C25 0.093(4) 0.063(4) 0.067(4) 0.010(3) -0.019(3) -0.003(3) C26 0.053(3) 0.053(3) 0.059(3) 0.003(2) -0.008(2) 0.013(2) C27 0.050(3) 0.051(3) 0.051(3) 0.008(2) 0.002(2) 0.010(2) C28 0.055(3) 0.061(3) 0.061(3) 0.017(3) 0.003(2) 0.005(2) C29 0.051(3) 0.042(3) 0.054(3) 0.007(2) -0.001(2) 0.006(2) C30 0.063(3) 0.051(3) 0.073(4) 0.010(3) -0.005(3) -0.003(2) C31 0.077(3) 0.058(3) 0.065(4) -0.003(3) -0.013(3) -0.003(3) C32 0.077(4) 0.084(4) 0.048(3) 0.000(3) -0.005(3) 0.006(3) C33 0.074(3) 0.067(4) 0.047(3) 0.006(3) 0.007(3) 0.008(3) C34 0.048(3) 0.048(3) 0.055(3) 0.007(2) 0.004(2) 0.010(2) C35 0.103(4) 0.100(5) 0.050(4) -0.008(3) -0.006(3) 0.029(3) C36 0.109(4) 0.090(4) 0.063(4) 0.014(3) -0.007(3) -0.006(3) N1 0.058(2) 0.051(2) 0.048(3) 0.0032(19) 0.0023(18) 0.0197(18) N2 0.049(2) 0.053(3) 0.048(3) 0.0031(19) -0.0011(18) -0.0002(18) _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 C2 1.387(5) . ? C1 C6 1.391(6) . ? C1 C7 1.505(6) . ? C2 C3 1.383(6) . ? C2 H2 0.9300 . ? C3 C4 1.356(6) . ? C3 H3 0.9300 . ? C4 C5 1.371(6) . ? C4 H4 0.9300 . ? C5 C6 1.371(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 N1 1.456(4) . ? C7 C8 1.565(6) . ? C7 H7 0.9800 . ? C8 C9 1.546(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.488(6) . ? C9 C36 1.508(6) . ? C9 H9 0.9800 . ? C10 C11 1.348(5) . ? C10 N1 1.377(5) . ? C11 C12 1.445(6) . ? C11 H11 0.9300 . ? C12 C13 1.384(6) . ? C12 C17 1.411(5) . ? C13 C14 1.362(6) . ? C13 H13 0.9300 . ? C14 C15 1.388(6) . ? C14 H14 0.9300 . ? C15 C16 1.374(5) . ? C15 H15 0.9300 . ? C16 C17 1.384(6) . ? C16 H16 0.9300 . ? C17 N1 1.371(5) . ? C18 C23 1.372(5) . ? C18 C19 1.394(5) . ? C18 C24 1.505(6) . ? C19 C20 1.384(6) . ? C19 H19 0.9300 . ? C20 C21 1.361(6) . ? C20 H20 0.9300 . ? C21 C22 1.365(6) . ? C21 H21 0.9300 . ? C22 C23 1.379(6) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 N2 1.449(5) . ? C24 C25 1.543(6) . ? C24 H24 0.9800 . ? C25 C26 1.528(6) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.506(6) . ? C26 C35 1.520(6) . ? C26 H26 0.9800 . ? C27 C28 1.349(6) . ? C27 N2 1.373(5) . ? C28 C29 1.430(6) . ? C28 H28 0.9300 . ? C29 C34 1.402(6) . ? C29 C30 1.404(6) . ? C30 C31 1.364(6) . ? C30 H30 0.9300 . ? C31 C32 1.387(6) . ? C31 H31 0.9300 . ? C32 C33 1.385(6) . ? C32 H32 0.9300 . ? C33 C34 1.382(6) . ? C33 H33 0.9300 . ? C34 N2 1.391(5) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 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 C2 C1 C6 117.0(5) . . ? C2 C1 C7 119.8(4) . . ? C6 C1 C7 123.2(4) . . ? C3 C2 C1 121.5(5) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C4 C3 C2 120.1(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 119.7(5) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C4 C5 C6 120.6(5) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C1 121.1(4) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? N1 C7 C1 113.0(4) . . ? N1 C7 C8 100.9(3) . . ? C1 C7 C8 113.0(4) . . ? N1 C7 H7 109.9 . . ? C1 C7 H7 109.9 . . ? C8 C7 H7 109.9 . . ? C9 C8 C7 107.8(3) . . ? C9 C8 H8A 110.2 . . ? C7 C8 H8A 110.1 . . ? C9 C8 H8B 110.2 . . ? C7 C8 H8B 110.2 . . ? H8A C8 H8B 108.5 . . ? C10 C9 C36 113.9(4) . . ? C10 C9 C8 103.1(4) . . ? C36 C9 C8 113.1(4) . . ? C10 C9 H9 108.8 . . ? C36 C9 H9 108.9 . . ? C8 C9 H9 108.9 . . ? C11 C10 N1 109.2(4) . . ? C11 C10 C9 140.6(5) . . ? N1 C10 C9 110.2(4) . . ? C10 C11 C12 108.0(4) . . ? C10 C11 H11 126.0 . . ? C12 C11 H11 126.0 . . ? C13 C12 C17 119.3(4) . . ? C13 C12 C11 135.0(4) . . ? C17 C12 C11 105.7(4) . . ? C14 C13 C12 118.8(4) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C13 C14 C15 121.8(4) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C16 C15 C14 121.1(5) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 117.5(4) . . ? C15 C16 H16 121.3 . . ? C17 C16 H16 121.3 . . ? N1 C17 C16 130.6(4) . . ? N1 C17 C12 107.7(4) . . ? C16 C17 C12 121.6(4) . . ? C23 C18 C19 117.8(4) . . ? C23 C18 C24 120.8(4) . . ? C19 C18 C24 121.3(4) . . ? C20 C19 C18 120.0(4) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C19 120.6(4) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C22 120.3(5) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C21 C22 C23 119.1(4) . . ? C21 C22 H22 120.4 . . ? C23 C22 H22 120.4 . . ? C18 C23 C22 122.1(4) . . ? C18 C23 H23 118.9 . . ? C22 C23 H23 119.0 . . ? N2 C24 C18 113.9(3) . . ? N2 C24 C25 100.8(3) . . ? C18 C24 C25 113.5(4) . . ? N2 C24 H24 109.4 . . ? C18 C24 H24 109.4 . . ? C25 C24 H24 109.4 . . ? C26 C25 C24 109.0(4) . . ? C26 C25 H25A 109.9 . . ? C24 C25 H25A 109.9 . . ? C26 C25 H25B 109.9 . . ? C24 C25 H25B 109.9 . . ? H25A C25 H25B 108.3 . . ? C27 C26 C35 113.5(4) . . ? C27 C26 C25 102.6(4) . . ? C35 C26 C25 113.8(4) . . ? C27 C26 H26 108.9 . . ? C35 C26 H26 108.9 . . ? C25 C26 H26 108.9 . . ? C28 C27 N2 109.9(4) . . ? C28 C27 C26 141.0(4) . . ? N2 C27 C26 109.2(4) . . ? C27 C28 C29 106.9(4) . . ? C27 C28 H28 126.6 . . ? C29 C28 H28 126.6 . . ? C34 C29 C30 117.8(4) . . ? C34 C29 C28 107.9(4) . . ? C30 C29 C28 134.3(4) . . ? C31 C30 C29 118.8(4) . . ? C31 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C30 C31 C32 122.4(5) . . ? C30 C31 H31 118.8 . . ? C32 C31 H31 118.8 . . ? C33 C32 C31 120.5(5) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C34 C33 C32 116.9(5) . . ? C34 C33 H33 121.6 . . ? C32 C33 H33 121.5 . . ? C33 C34 N2 130.3(4) . . ? C33 C34 C29 123.6(5) . . ? N2 C34 C29 106.2(4) . . ? C26 C35 H35A 109.5 . . ? C26 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C26 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C9 C36 H36A 109.5 . . ? C9 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C9 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C17 N1 C10 109.4(3) . . ? C17 N1 C7 135.0(4) . . ? C10 N1 C7 115.3(4) . . ? C27 N2 C34 109.2(4) . . ? C27 N2 C24 115.7(4) . . ? C34 N2 C24 134.8(4) . . ? 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 C6 C1 C2 C3 2.3(6) . . . . ? C7 C1 C2 C3 -174.9(4) . . . . ? C1 C2 C3 C4 -1.9(7) . . . . ? C2 C3 C4 C5 0.6(7) . . . . ? C3 C4 C5 C6 0.2(7) . . . . ? C4 C5 C6 C1 0.2(7) . . . . ? C2 C1 C6 C5 -1.5(7) . . . . ? C7 C1 C6 C5 175.6(4) . . . . ? C2 C1 C7 N1 -138.8(4) . . . . ? C6 C1 C7 N1 44.2(6) . . . . ? C2 C1 C7 C8 107.4(5) . . . . ? C6 C1 C7 C8 -69.7(5) . . . . ? N1 C7 C8 C9 16.1(5) . . . . ? C1 C7 C8 C9 137.1(4) . . . . ? C7 C8 C9 C10 -15.4(5) . . . . ? C7 C8 C9 C36 -138.9(4) . . . . ? C36 C9 C10 C11 -51.2(8) . . . . ? C8 C9 C10 C11 -174.2(6) . . . . ? C36 C9 C10 N1 131.6(4) . . . . ? C8 C9 C10 N1 8.7(5) . . . . ? N1 C10 C11 C12 0.9(5) . . . . ? C9 C10 C11 C12 -176.3(5) . . . . ? C10 C11 C12 C13 -178.3(5) . . . . ? C10 C11 C12 C17 0.1(5) . . . . ? C17 C12 C13 C14 1.9(7) . . . . ? C11 C12 C13 C14 -179.9(5) . . . . ? C12 C13 C14 C15 -0.7(8) . . . . ? C13 C14 C15 C16 -0.4(8) . . . . ? C14 C15 C16 C17 0.2(7) . . . . ? C15 C16 C17 N1 -178.6(4) . . . . ? C15 C16 C17 C12 1.0(7) . . . . ? C13 C12 C17 N1 177.6(4) . . . . ? C11 C12 C17 N1 -1.0(5) . . . . ? C13 C12 C17 C16 -2.1(7) . . . . ? C11 C12 C17 C16 179.2(4) . . . . ? C23 C18 C19 C20 -0.8(7) . . . . ? C24 C18 C19 C20 175.9(5) . . . . ? C18 C19 C20 C21 0.4(8) . . . . ? C19 C20 C21 C22 -0.8(8) . . . . ? C20 C21 C22 C23 1.5(8) . . . . ? C19 C18 C23 C22 1.6(7) . . . . ? C24 C18 C23 C22 -175.1(4) . . . . ? C21 C22 C23 C18 -1.9(7) . . . . ? C23 C18 C24 N2 -138.5(4) . . . . ? C19 C18 C24 N2 44.9(6) . . . . ? C23 C18 C24 C25 106.9(5) . . . . ? C19 C18 C24 C25 -69.7(5) . . . . ? N2 C24 C25 C26 16.6(4) . . . . ? C18 C24 C25 C26 138.8(4) . . . . ? C24 C25 C26 C27 -15.4(4) . . . . ? C24 C25 C26 C35 -138.4(4) . . . . ? C35 C26 C27 C28 -49.2(7) . . . . ? C25 C26 C27 C28 -172.3(5) . . . . ? C35 C26 C27 N2 131.2(4) . . . . ? C25 C26 C27 N2 8.1(4) . . . . ? N2 C27 C28 C29 1.5(5) . . . . ? C26 C27 C28 C29 -178.1(5) . . . . ? C27 C28 C29 C34 0.3(5) . . . . ? C27 C28 C29 C30 179.5(4) . . . . ? C34 C29 C30 C31 -0.2(6) . . . . ? C28 C29 C30 C31 -179.3(4) . . . . ? C29 C30 C31 C32 0.9(7) . . . . ? C30 C31 C32 C33 -1.0(7) . . . . ? C31 C32 C33 C34 0.2(7) . . . . ? C32 C33 C34 N2 -178.6(4) . . . . ? C32 C33 C34 C29 0.5(6) . . . . ? C30 C29 C34 C33 -0.5(6) . . . . ? C28 C29 C34 C33 178.8(4) . . . . ? C30 C29 C34 N2 178.7(3) . . . . ? C28 C29 C34 N2 -1.9(4) . . . . ? C16 C17 N1 C10 -178.7(5) . . . . ? C12 C17 N1 C10 1.6(5) . . . . ? C16 C17 N1 C7 -5.7(9) . . . . ? C12 C17 N1 C7 174.6(4) . . . . ? C11 C10 N1 C17 -1.6(5) . . . . ? C9 C10 N1 C17 176.5(4) . . . . ? C11 C10 N1 C7 -176.1(4) . . . . ? C9 C10 N1 C7 2.0(5) . . . . ? C1 C7 N1 C17 54.9(7) . . . . ? C8 C7 N1 C17 175.9(4) . . . . ? C1 C7 N1 C10 -132.4(4) . . . . ? C8 C7 N1 C10 -11.4(5) . . . . ? C28 C27 N2 C34 -2.8(5) . . . . ? C26 C27 N2 C34 177.0(3) . . . . ? C28 C27 N2 C24 -177.0(4) . . . . ? C26 C27 N2 C24 2.8(5) . . . . ? C33 C34 N2 C27 -177.9(4) . . . . ? C29 C34 N2 C27 2.8(4) . . . . ? C33 C34 N2 C24 -5.3(7) . . . . ? C29 C34 N2 C24 175.5(4) . . . . ? C18 C24 N2 C27 -134.0(4) . . . . ? C25 C24 N2 C27 -12.0(4) . . . . ? C18 C24 N2 C34 53.8(6) . . . . ? C25 C24 N2 C34 175.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.896 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.896 _refine_diff_density_max 0.233 _refine_diff_density_min -0.247 _refine_diff_density_rms 0.058