data_q091 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H63 N6 Y' _chemical_formula_weight 848.98 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' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.6880(7) _cell_length_b 16.6699(10) _cell_length_c 24.4478(15) _cell_angle_alpha 90.00 _cell_angle_beta 100.5320(10) _cell_angle_gamma 90.00 _cell_volume 4683.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 187(2) _cell_measurement_reflns_used 3689 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 20.55 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 1.285 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7336 _exptl_absorpt_correction_T_max 0.8169 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 187(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 'Bruker CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26732 _diffrn_reflns_av_R_equivalents 0.0608 _diffrn_reflns_av_sigmaI/netI 0.0829 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 26.06 _reflns_number_total 9231 _reflns_number_gt 5911 _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^)+(0.0492P)^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 ? _refine_ls_number_reflns 9231 _refine_ls_number_parameters 535 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0934 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1128 _refine_ls_wR_factor_gt 0.0989 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.965 _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 Y1 Y 0.33262(2) 0.801027(17) 0.602693(11) 0.03250(10) Uani 1 1 d . . . N1 N 0.1562(2) 0.84111(15) 0.53460(9) 0.0344(6) Uani 1 1 d . . . N2 N 0.3010(2) 0.93758(15) 0.61276(9) 0.0364(6) Uani 1 1 d . . . N3 N 0.26702(19) 0.76123(14) 0.69001(9) 0.0311(6) Uani 1 1 d . . . N4 N 0.4880(2) 0.81582(14) 0.67694(10) 0.0373(6) Uani 1 1 d . . . N5 N 0.4010(2) 0.67613(14) 0.56477(9) 0.0355(6) Uani 1 1 d . . . N6 N 0.4591(2) 0.83371(15) 0.54348(10) 0.0413(7) Uani 1 1 d . . . C1 C 0.0776(3) 0.80116(19) 0.49007(12) 0.0413(8) Uani 1 1 d . . . C2 C 0.1059(3) 0.7981(2) 0.43656(12) 0.0476(9) Uani 1 1 d . . . C3 C 0.0256(4) 0.7635(2) 0.39436(14) 0.0625(11) Uani 1 1 d . . . H3 H 0.0425 0.7610 0.3578 0.075 Uiso 1 1 calc R . . C4 C -0.0770(4) 0.7329(2) 0.40415(15) 0.0677(11) Uani 1 1 d . . . H4 H -0.1309 0.7101 0.3744 0.081 Uiso 1 1 calc R . . C5 C -0.1033(3) 0.7349(2) 0.45675(14) 0.0595(10) Uani 1 1 d . . . H5 H -0.1749 0.7130 0.4629 0.071 Uiso 1 1 calc R . . C6 C -0.0267(3) 0.7683(2) 0.50102(13) 0.0456(8) Uani 1 1 d . . . C7 C 0.2177(3) 0.8351(2) 0.42472(14) 0.0582(10) Uani 1 1 d . . . H7 H 0.2754 0.8356 0.4604 0.070 Uiso 1 1 calc R . . C8 C 0.2714(4) 0.7869(3) 0.38157(15) 0.0853(14) Uani 1 1 d . . . H8A H 0.2802 0.7306 0.3932 0.128 Uiso 1 1 calc R . . H8B H 0.3479 0.8093 0.3791 0.128 Uiso 1 1 calc R . . H8C H 0.2202 0.7903 0.3451 0.128 Uiso 1 1 calc R . . C9 C 0.1984(4) 0.9216(3) 0.40504(17) 0.0867(14) Uani 1 1 d . . . H9A H 0.1361 0.9234 0.3723 0.130 Uiso 1 1 calc R . . H9B H 0.2703 0.9427 0.3953 0.130 Uiso 1 1 calc R . . H9C H 0.1765 0.9541 0.4348 0.130 Uiso 1 1 calc R . . C10 C -0.0587(3) 0.7716(2) 0.55824(13) 0.0528(9) Uani 1 1 d . . . H10 H 0.0151 0.7779 0.5860 0.063 Uiso 1 1 calc R . . C11 C -0.1351(4) 0.8440(3) 0.56393(16) 0.0848(14) Uani 1 1 d . . . H11A H -0.0932 0.8933 0.5581 0.127 Uiso 1 1 calc R . . H11B H -0.1545 0.8447 0.6013 0.127 Uiso 1 1 calc R . . H11C H -0.2068 0.8407 0.5361 0.127 Uiso 1 1 calc R . . C12 C -0.1179(4) 0.6952(3) 0.57279(16) 0.0850(14) Uani 1 1 d . . . H12A H -0.1952 0.6910 0.5494 0.127 Uiso 1 1 calc R . . H12B H -0.1255 0.6968 0.6120 0.127 Uiso 1 1 calc R . . H12C H -0.0710 0.6486 0.5663 0.127 Uiso 1 1 calc R . . C13 C 0.1364(3) 0.9173(2) 0.53930(12) 0.0409(8) Uani 1 1 d . . . H13 H 0.0720 0.9400 0.5148 0.049 Uiso 1 1 calc R . . C14 C 0.2038(3) 0.96799(19) 0.57820(12) 0.0354(7) Uani 1 1 d . . . C15 C 0.1905(3) 1.04917(19) 0.58989(13) 0.0443(8) Uani 1 1 d . . . H15 H 0.1310 1.0841 0.5721 0.053 Uiso 1 1 calc R . . C16 C 0.2811(3) 1.0685(2) 0.63252(13) 0.0478(9) Uani 1 1 d . . . H16 H 0.2957 1.1193 0.6500 0.057 Uiso 1 1 calc R . . C17 C 0.3468(3) 0.9993(2) 0.64484(13) 0.0445(8) Uani 1 1 d . . . H17 H 0.4154 0.9960 0.6724 0.053 Uiso 1 1 calc R . . C18 C 0.1541(2) 0.7432(2) 0.70396(11) 0.0348(7) Uani 1 1 d . . . C19 C 0.0865(2) 0.8073(2) 0.71742(11) 0.0378(7) Uani 1 1 d . . . C20 C -0.0191(3) 0.7885(2) 0.73296(13) 0.0477(9) Uani 1 1 d . . . H20 H -0.0662 0.8307 0.7427 0.057 Uiso 1 1 calc R . . C21 C -0.0568(3) 0.7115(2) 0.73468(13) 0.0531(10) Uani 1 1 d . . . H21 H -0.1289 0.7004 0.7458 0.064 Uiso 1 1 calc R . . C22 C 0.0095(3) 0.6500(2) 0.72030(14) 0.0536(9) Uani 1 1 d . . . H22 H -0.0179 0.5965 0.7214 0.064 Uiso 1 1 calc R . . C23 C 0.1163(3) 0.6637(2) 0.70401(12) 0.0434(8) Uani 1 1 d . . . C24 C 0.1278(3) 0.8937(2) 0.71908(13) 0.0471(9) Uani 1 1 d . . . H24 H 0.1952 0.8961 0.6991 0.056 Uiso 1 1 calc R . . C25 C 0.1714(3) 0.9211(2) 0.77893(15) 0.0679(11) Uani 1 1 d . . . H25A H 0.1091 0.9149 0.8005 0.102 Uiso 1 1 calc R . . H25B H 0.1947 0.9775 0.7791 0.102 Uiso 1 1 calc R . . H25C H 0.2384 0.8883 0.7956 0.102 Uiso 1 1 calc R . . C26 C 0.0357(3) 0.9516(2) 0.69005(14) 0.0617(10) Uani 1 1 d . . . H26A H 0.0070 0.9331 0.6520 0.093 Uiso 1 1 calc R . . H26B H 0.0698 1.0052 0.6891 0.093 Uiso 1 1 calc R . . H26C H -0.0291 0.9539 0.7104 0.093 Uiso 1 1 calc R . . C27 C 0.1897(3) 0.5941(2) 0.69104(15) 0.0576(10) Uani 1 1 d . . . H27 H 0.2523 0.6159 0.6723 0.069 Uiso 1 1 calc R . . C28 C 0.1216(4) 0.5333(3) 0.6526(2) 0.121(2) Uani 1 1 d . . . H28A H 0.1719 0.4877 0.6481 0.181 Uiso 1 1 calc R . . H28B H 0.0933 0.5580 0.6163 0.181 Uiso 1 1 calc R . . H28C H 0.0552 0.5145 0.6685 0.181 Uiso 1 1 calc R . . C29 C 0.2486(4) 0.5531(3) 0.7453(2) 0.0989(16) Uani 1 1 d . . . H29A H 0.1888 0.5320 0.7649 0.148 Uiso 1 1 calc R . . H29B H 0.2967 0.5923 0.7691 0.148 Uiso 1 1 calc R . . H29C H 0.2976 0.5090 0.7367 0.148 Uiso 1 1 calc R . . C30 C 0.3512(3) 0.76879(18) 0.73256(12) 0.0366(7) Uani 1 1 d . . . H30 H 0.3358 0.7562 0.7684 0.044 Uiso 1 1 calc R . . C31 C 0.4641(2) 0.79460(18) 0.72828(12) 0.0355(7) Uani 1 1 d . . . C32 C 0.5637(3) 0.8022(2) 0.76955(14) 0.0486(9) Uani 1 1 d . . . H32 H 0.5705 0.7909 0.8081 0.058 Uiso 1 1 calc R . . C33 C 0.6500(3) 0.8295(2) 0.74258(16) 0.0552(10) Uani 1 1 d . . . H33 H 0.7283 0.8409 0.7593 0.066 Uiso 1 1 calc R . . C34 C 0.6016(3) 0.8374(2) 0.68660(15) 0.0509(9) Uani 1 1 d . . . H34 H 0.6426 0.8555 0.6588 0.061 Uiso 1 1 calc R . . C35 C 0.3860(3) 0.59144(18) 0.57479(12) 0.0353(7) Uani 1 1 d . . . C36 C 0.4511(3) 0.55866(19) 0.62391(13) 0.0433(8) Uani 1 1 d . . . C37 C 0.4392(3) 0.4764(2) 0.63258(15) 0.0545(9) Uani 1 1 d . . . H37 H 0.4819 0.4520 0.6651 0.065 Uiso 1 1 calc R . . C38 C 0.3661(3) 0.4304(2) 0.59439(16) 0.0619(11) Uani 1 1 d . . . H38 H 0.3592 0.3746 0.6008 0.074 Uiso 1 1 calc R . . C39 C 0.3033(3) 0.4644(2) 0.54717(15) 0.0560(10) Uani 1 1 d . . . H39 H 0.2533 0.4318 0.5213 0.067 Uiso 1 1 calc R . . C40 C 0.3119(3) 0.5463(2) 0.53657(13) 0.0468(8) Uani 1 1 d . . . C41 C 0.2392(4) 0.5821(2) 0.48465(15) 0.0665(11) Uani 1 1 d . . . H41 H 0.2494 0.6416 0.4864 0.080 Uiso 1 1 calc R . . C42 C 0.1115(4) 0.5641(3) 0.4794(2) 0.1099(18) Uani 1 1 d . . . H42A H 0.0994 0.5059 0.4773 0.165 Uiso 1 1 calc R . . H42B H 0.0686 0.5894 0.4456 0.165 Uiso 1 1 calc R . . H42C H 0.0834 0.5853 0.5119 0.165 Uiso 1 1 calc R . . C43 C 0.2820(5) 0.5517(4) 0.43337(17) 0.136(2) Uani 1 1 d . . . H43A H 0.2755 0.4931 0.4316 0.204 Uiso 1 1 calc R . . H43B H 0.3635 0.5673 0.4354 0.204 Uiso 1 1 calc R . . H43C H 0.2346 0.5752 0.4000 0.204 Uiso 1 1 calc R . . C44 C 0.5326(3) 0.6101(2) 0.66434(14) 0.0551(10) Uani 1 1 d . . . H44 H 0.4945 0.6638 0.6650 0.066 Uiso 1 1 calc R . . C45 C 0.6492(3) 0.6244(3) 0.64614(17) 0.0792(13) Uani 1 1 d . . . H45A H 0.6898 0.5732 0.6451 0.119 Uiso 1 1 calc R . . H45B H 0.6969 0.6606 0.6726 0.119 Uiso 1 1 calc R . . H45C H 0.6357 0.6487 0.6090 0.119 Uiso 1 1 calc R . . C46 C 0.5556(4) 0.5791(2) 0.72411(14) 0.0801(13) Uani 1 1 d . . . H46A H 0.4813 0.5707 0.7365 0.120 Uiso 1 1 calc R . . H46B H 0.6020 0.6185 0.7484 0.120 Uiso 1 1 calc R . . H46C H 0.5981 0.5282 0.7258 0.120 Uiso 1 1 calc R . . C47 C 0.4669(3) 0.69225(19) 0.52785(12) 0.0400(8) Uani 1 1 d . . . H47 H 0.4959 0.6488 0.5092 0.048 Uiso 1 1 calc R . . C48 C 0.4961(3) 0.77065(19) 0.51482(12) 0.0409(8) Uani 1 1 d . . . C49 C 0.5596(3) 0.7987(2) 0.47582(14) 0.0533(9) Uani 1 1 d . . . H49 H 0.5944 0.7672 0.4509 0.064 Uiso 1 1 calc R . . C50 C 0.5620(3) 0.8811(2) 0.48040(16) 0.0669(12) Uani 1 1 d . . . H50 H 0.5985 0.9177 0.4592 0.080 Uiso 1 1 calc R . . C51 C 0.5005(3) 0.9000(2) 0.52224(15) 0.0588(10) Uani 1 1 d . . . H51 H 0.4891 0.9531 0.5344 0.071 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 Y1 0.03815(17) 0.03096(17) 0.03076(16) 0.00282(15) 0.01260(12) 0.00372(15) N1 0.0425(15) 0.0302(15) 0.0302(13) 0.0002(11) 0.0059(11) 0.0045(12) N2 0.0442(16) 0.0333(16) 0.0319(14) -0.0012(12) 0.0075(12) 0.0029(12) N3 0.0317(14) 0.0342(15) 0.0288(13) -0.0003(11) 0.0097(11) -0.0006(11) N4 0.0320(14) 0.0362(17) 0.0456(15) -0.0001(12) 0.0126(12) -0.0018(12) N5 0.0426(15) 0.0307(16) 0.0344(14) 0.0016(11) 0.0104(12) 0.0017(12) N6 0.0538(17) 0.0296(15) 0.0461(15) 0.0082(13) 0.0240(13) 0.0035(13) C1 0.055(2) 0.0334(19) 0.0315(16) 0.0004(15) -0.0036(15) 0.0108(17) C2 0.063(2) 0.044(2) 0.0340(17) -0.0022(17) 0.0027(16) 0.0142(19) C3 0.084(3) 0.066(3) 0.034(2) -0.0070(19) 0.000(2) 0.013(2) C4 0.086(3) 0.060(3) 0.046(2) -0.015(2) -0.016(2) 0.004(2) C5 0.065(2) 0.054(3) 0.050(2) -0.0048(19) -0.0126(19) -0.004(2) C6 0.051(2) 0.041(2) 0.0392(18) -0.0004(16) -0.0059(16) 0.0016(17) C7 0.071(3) 0.070(3) 0.0338(18) 0.0026(19) 0.0116(18) 0.013(2) C8 0.101(3) 0.108(4) 0.052(2) 0.003(2) 0.028(2) 0.035(3) C9 0.112(4) 0.079(3) 0.078(3) 0.012(3) 0.042(3) 0.009(3) C10 0.049(2) 0.063(3) 0.0419(19) -0.0018(18) -0.0019(17) -0.0174(19) C11 0.090(3) 0.101(4) 0.064(3) -0.020(3) 0.014(2) 0.006(3) C12 0.103(3) 0.088(4) 0.064(3) -0.002(2) 0.017(2) -0.032(3) C13 0.046(2) 0.041(2) 0.0353(17) 0.0065(16) 0.0082(15) 0.0081(16) C14 0.0421(18) 0.0324(19) 0.0328(17) 0.0024(14) 0.0093(14) 0.0018(15) C15 0.055(2) 0.032(2) 0.0462(19) 0.0011(16) 0.0095(17) 0.0074(16) C16 0.066(2) 0.030(2) 0.049(2) -0.0074(16) 0.0174(18) -0.0003(18) C17 0.053(2) 0.041(2) 0.0391(18) -0.0036(16) 0.0062(16) -0.0032(17) C18 0.0329(17) 0.049(2) 0.0238(15) 0.0013(15) 0.0076(13) -0.0036(16) C19 0.0320(16) 0.052(2) 0.0301(15) -0.0002(15) 0.0085(13) 0.0007(16) C20 0.0379(18) 0.063(3) 0.0444(19) -0.0033(18) 0.0147(15) 0.0054(18) C21 0.0360(19) 0.078(3) 0.050(2) -0.008(2) 0.0207(16) -0.012(2) C22 0.051(2) 0.057(3) 0.058(2) -0.0066(19) 0.0234(18) -0.0192(19) C23 0.047(2) 0.048(2) 0.0396(18) -0.0045(16) 0.0186(16) -0.0103(17) C24 0.0417(19) 0.049(2) 0.057(2) -0.0011(18) 0.0251(17) 0.0045(17) C25 0.067(3) 0.062(3) 0.068(3) -0.015(2) -0.006(2) 0.001(2) C26 0.075(3) 0.060(3) 0.053(2) 0.0026(19) 0.018(2) 0.012(2) C27 0.066(2) 0.046(2) 0.072(3) -0.006(2) 0.043(2) -0.013(2) C28 0.108(4) 0.103(4) 0.162(5) -0.079(4) 0.055(4) -0.023(3) C29 0.121(4) 0.070(3) 0.118(4) 0.022(3) 0.054(3) 0.031(3) C30 0.0404(18) 0.0377(19) 0.0345(17) 0.0023(14) 0.0146(15) 0.0046(15) C31 0.0348(17) 0.0354(19) 0.0373(17) -0.0004(15) 0.0095(14) 0.0055(15) C32 0.0428(19) 0.051(2) 0.049(2) -0.0091(18) 0.0010(16) 0.0018(18) C33 0.0320(19) 0.056(2) 0.072(3) -0.010(2) -0.0030(19) -0.0032(17) C34 0.038(2) 0.048(2) 0.071(2) -0.0035(19) 0.0213(18) -0.0069(17) C35 0.0420(18) 0.0256(18) 0.0412(18) 0.0028(14) 0.0149(15) 0.0013(14) C36 0.055(2) 0.033(2) 0.0420(18) -0.0015(15) 0.0080(16) 0.0047(16) C37 0.074(3) 0.032(2) 0.057(2) 0.0079(18) 0.0098(19) 0.0062(19) C38 0.090(3) 0.024(2) 0.074(3) 0.0036(19) 0.022(2) 0.001(2) C39 0.076(3) 0.032(2) 0.059(2) -0.0080(18) 0.008(2) -0.0076(19) C40 0.061(2) 0.034(2) 0.047(2) -0.0015(16) 0.0139(17) -0.0016(17) C41 0.091(3) 0.045(2) 0.053(2) -0.0022(19) -0.015(2) -0.007(2) C42 0.090(4) 0.078(4) 0.142(5) 0.012(3) -0.030(3) 0.000(3) C43 0.208(7) 0.154(6) 0.040(3) -0.005(3) 0.004(3) 0.001(5) C44 0.071(3) 0.039(2) 0.051(2) 0.0035(17) -0.0026(19) 0.0069(19) C45 0.067(3) 0.076(3) 0.086(3) 0.010(2) -0.009(2) -0.004(2) C46 0.106(4) 0.071(3) 0.054(2) 0.002(2) -0.011(2) 0.017(3) C47 0.0462(19) 0.038(2) 0.0383(17) -0.0009(15) 0.0137(15) 0.0099(16) C48 0.049(2) 0.036(2) 0.0408(18) 0.0096(15) 0.0174(16) 0.0047(16) C49 0.063(2) 0.052(2) 0.056(2) 0.0116(19) 0.0376(18) 0.011(2) C50 0.080(3) 0.056(3) 0.078(3) 0.024(2) 0.051(2) 0.003(2) C51 0.078(3) 0.035(2) 0.075(3) 0.0155(19) 0.044(2) 0.0035(19) _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 Y1 N6 2.315(2) . ? Y1 N2 2.326(2) . ? Y1 N4 2.334(2) . ? Y1 N5 2.471(2) . ? Y1 N3 2.487(2) . ? Y1 N1 2.493(2) . ? N1 C13 1.299(4) . ? N1 C1 1.451(4) . ? N2 C17 1.344(4) . ? N2 C14 1.382(3) . ? N3 C30 1.301(3) . ? N3 C18 1.454(3) . ? N4 C34 1.354(4) . ? N4 C31 1.381(3) . ? N5 C47 1.316(3) . ? N5 C35 1.449(4) . ? N6 C51 1.348(4) . ? N6 C48 1.376(4) . ? C1 C6 1.406(4) . ? C1 C2 1.407(4) . ? C2 C3 1.387(5) . ? C2 C7 1.520(5) . ? C3 C4 1.365(5) . ? C3 H3 0.9500 . ? C4 C5 1.376(5) . ? C4 H4 0.9500 . ? C5 C6 1.389(4) . ? C5 H5 0.9500 . ? C6 C10 1.514(4) . ? C7 C9 1.524(5) . ? C7 C8 1.547(5) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.522(5) . ? C10 C11 1.524(5) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.403(4) . ? C13 H13 0.9500 . ? C14 C15 1.398(4) . ? C15 C16 1.381(4) . ? C15 H15 0.9500 . ? C16 C17 1.388(4) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C23 1.398(4) . ? C18 C19 1.403(4) . ? C19 C20 1.392(4) . ? C19 C24 1.518(4) . ? C20 C21 1.361(4) . ? C20 H20 0.9500 . ? C21 C22 1.369(5) . ? C21 H21 0.9500 . ? C22 C23 1.396(4) . ? C22 H22 0.9500 . ? C23 C27 1.510(5) . ? C24 C26 1.522(4) . ? C24 C25 1.528(4) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.507(5) . ? C27 C29 1.539(5) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.409(4) . ? C30 H30 0.9500 . ? C31 C32 1.400(4) . ? C32 C33 1.379(5) . ? C32 H32 0.9500 . ? C33 C34 1.388(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C40 1.375(4) . ? C35 C36 1.409(4) . ? C36 C37 1.398(4) . ? C36 C44 1.509(4) . ? C37 C38 1.378(5) . ? C37 H37 0.9500 . ? C38 C39 1.372(5) . ? C38 H38 0.9500 . ? C39 C40 1.397(4) . ? C39 H39 0.9500 . ? C40 C41 1.515(4) . ? C41 C42 1.504(6) . ? C41 C43 1.519(6) . ? C41 H41 1.0000 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.527(5) . ? C44 C46 1.527(4) . ? C44 H44 1.0000 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.402(4) . ? C47 H47 0.9500 . ? C48 C49 1.392(4) . ? C49 C50 1.379(5) . ? C49 H49 0.9500 . ? C50 C51 1.390(4) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? 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 N6 Y1 N2 88.17(9) . . ? N6 Y1 N4 88.08(9) . . ? N2 Y1 N4 86.02(8) . . ? N6 Y1 N5 71.11(8) . . ? N2 Y1 N5 158.88(8) . . ? N4 Y1 N5 96.99(8) . . ? N6 Y1 N3 158.73(8) . . ? N2 Y1 N3 95.17(8) . . ? N4 Y1 N3 71.26(8) . . ? N5 Y1 N3 105.61(8) . . ? N6 Y1 N1 93.67(8) . . ? N2 Y1 N1 71.35(8) . . ? N4 Y1 N1 157.21(8) . . ? N5 Y1 N1 105.08(8) . . ? N3 Y1 N1 107.32(8) . . ? C13 N1 C1 114.6(3) . . ? C13 N1 Y1 110.0(2) . . ? C1 N1 Y1 135.29(18) . . ? C17 N2 C14 105.8(3) . . ? C17 N2 Y1 139.1(2) . . ? C14 N2 Y1 115.03(19) . . ? C30 N3 C18 114.8(2) . . ? C30 N3 Y1 110.72(18) . . ? C18 N3 Y1 133.80(17) . . ? C34 N4 C31 105.3(3) . . ? C34 N4 Y1 139.7(2) . . ? C31 N4 Y1 114.95(18) . . ? C47 N5 C35 114.8(2) . . ? C47 N5 Y1 110.80(19) . . ? C35 N5 Y1 134.42(17) . . ? C51 N6 C48 105.2(3) . . ? C51 N6 Y1 138.5(2) . . ? C48 N6 Y1 115.7(2) . . ? C6 C1 C2 121.4(3) . . ? C6 C1 N1 119.2(3) . . ? C2 C1 N1 119.3(3) . . ? C3 C2 C1 117.7(3) . . ? C3 C2 C7 121.0(3) . . ? C1 C2 C7 121.2(3) . . ? C4 C3 C2 121.4(3) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 120.6(3) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C4 C5 C6 121.0(4) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 117.8(3) . . ? C5 C6 C10 120.1(3) . . ? C1 C6 C10 122.1(3) . . ? C2 C7 C9 111.2(3) . . ? C2 C7 C8 113.0(3) . . ? C9 C7 C8 109.3(3) . . ? C2 C7 H7 107.7 . . ? C9 C7 H7 107.7 . . ? C8 C7 H7 107.7 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 C12 112.7(3) . . ? C6 C10 C11 111.2(3) . . ? C12 C10 C11 110.0(3) . . ? C6 C10 H10 107.6 . . ? C12 C10 H10 107.6 . . ? C11 C10 H10 107.6 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 C14 124.2(3) . . ? N1 C13 H13 117.9 . . ? C14 C13 H13 117.9 . . ? N2 C14 C15 109.9(3) . . ? N2 C14 C13 119.4(3) . . ? C15 C14 C13 130.8(3) . . ? C16 C15 C14 106.4(3) . . ? C16 C15 H15 126.8 . . ? C14 C15 H15 126.8 . . ? C15 C16 C17 106.7(3) . . ? C15 C16 H16 126.7 . . ? C17 C16 H16 126.7 . . ? N2 C17 C16 111.3(3) . . ? N2 C17 H17 124.3 . . ? C16 C17 H17 124.3 . . ? C23 C18 C19 122.1(3) . . ? C23 C18 N3 119.8(3) . . ? C19 C18 N3 118.2(3) . . ? C20 C19 C18 117.3(3) . . ? C20 C19 C24 120.0(3) . . ? C18 C19 C24 122.6(3) . . ? C21 C20 C19 122.0(3) . . ? C21 C20 H20 119.0 . . ? C19 C20 H20 119.0 . . ? C20 C21 C22 119.7(3) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C21 C22 C23 122.0(3) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C22 C23 C18 117.0(3) . . ? C22 C23 C27 120.4(3) . . ? C18 C23 C27 122.5(3) . . ? C19 C24 C26 113.3(3) . . ? C19 C24 C25 110.9(3) . . ? C26 C24 C25 109.9(3) . . ? C19 C24 H24 107.5 . . ? C26 C24 H24 107.5 . . ? C25 C24 H24 107.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C23 113.1(3) . . ? C28 C27 C29 110.0(4) . . ? C23 C27 C29 109.9(3) . . ? C28 C27 H27 107.9 . . ? C23 C27 H27 107.9 . . ? C29 C27 H27 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N3 C30 C31 123.5(3) . . ? N3 C30 H30 118.3 . . ? C31 C30 H30 118.3 . . ? N4 C31 C32 110.6(3) . . ? N4 C31 C30 119.6(3) . . ? C32 C31 C30 129.8(3) . . ? C33 C32 C31 105.7(3) . . ? C33 C32 H32 127.2 . . ? C31 C32 H32 127.2 . . ? C32 C33 C34 107.5(3) . . ? C32 C33 H33 126.3 . . ? C34 C33 H33 126.3 . . ? N4 C34 C33 110.9(3) . . ? N4 C34 H34 124.5 . . ? C33 C34 H34 124.5 . . ? C40 C35 C36 122.8(3) . . ? C40 C35 N5 119.9(3) . . ? C36 C35 N5 117.3(3) . . ? C37 C36 C35 117.1(3) . . ? C37 C36 C44 121.8(3) . . ? C35 C36 C44 121.0(3) . . ? C38 C37 C36 120.7(3) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C39 C38 C37 120.7(3) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C38 C39 C40 121.0(3) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? C35 C40 C39 117.8(3) . . ? C35 C40 C41 122.8(3) . . ? C39 C40 C41 119.4(3) . . ? C42 C41 C40 112.9(4) . . ? C42 C41 C43 109.6(4) . . ? C40 C41 C43 110.0(4) . . ? C42 C41 H41 108.1 . . ? C40 C41 H41 108.1 . . ? C43 C41 H41 108.1 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C36 C44 C45 112.8(3) . . ? C36 C44 C46 114.4(3) . . ? C45 C44 C46 108.8(3) . . ? C36 C44 H44 106.8 . . ? C45 C44 H44 106.8 . . ? C46 C44 H44 106.8 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? N5 C47 C48 122.9(3) . . ? N5 C47 H47 118.5 . . ? C48 C47 H47 118.5 . . ? N6 C48 C49 110.4(3) . . ? N6 C48 C47 119.0(3) . . ? C49 C48 C47 130.6(3) . . ? C50 C49 C48 106.5(3) . . ? C50 C49 H49 126.7 . . ? C48 C49 H49 126.7 . . ? C49 C50 C51 106.3(3) . . ? C49 C50 H50 126.9 . . ? C51 C50 H50 126.9 . . ? N6 C51 C50 111.5(3) . . ? N6 C51 H51 124.2 . . ? C50 C51 H51 124.2 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.06 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.424 _refine_diff_density_min -0.257 _refine_diff_density_rms 0.058