data_qetstmm _publ_contact_author ; Prof. Dr. Boese, Roland Institut f\"ur Anorganische Chemie der Universit\"at Duisburg-Essen Universit\"atsstr. 3-5 D-45117 Essen, Germany ; _publ_contact_author_email 'roland.boese@.uni-essen.de' _publ_contact_author_phone '++49 (0)201 183 2416' _publ_contact_author_fax '++49 (0)201 183 2535' _publ_section_title ; Molecular recognition of carbohydrates with acyclic pyridine-based receptors ; loop_ _publ_author_name _publ_author_address 'Boese, Roland' ; Institut f\"ur Anorganische Chemie der Universit\"at Duisburg-Essen Universit\"atsstr. 3-5 D-45117 Essen, Germany ; 'Bl\"aser, Dieter' ; Institut f\"ur Anorganische Chemie der Universit\"at Duisburg-Essen Universit\"atsstr. 3-5 D-45117 Essen, Germany ; 'Radunz, Willi' ; Institut f\"ur Organische Chemie Technische Universit\"at Braunschweig Hagenring 30 D-38106 Braunschweig ; 'Mazik, Monika' ; Institut f\"ur Organische Chemie Technische Universit\"at Braunschweig Hagenring 30 D-38106 Braunschweig ; _publ_requested_journal 'J. Org. Chem.' _publ_requested_coeditor_name ? _publ_contact_letter ; ? ; _ccdc_compound_id '8' _ccdc_biological_activity '?' _ccdc_polymorph '?' _ccdc_chemdiag_type '?' _ccdc_chemdiag_records '?' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,3,5-Tris[(4,6-dimethyl-pyridin-2-yl)aminomethyl]-2,4,6- triethyl-benzene ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H54 N6 O' _chemical_formula_weight 610.87 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 8.588(7) _cell_length_b 14.619(11) _cell_length_c 15.233(13) _cell_angle_alpha 66.06(3) _cell_angle_beta 86.84(2) _cell_angle_gamma 88.45(2) _cell_volume 1745(2) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 3467 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 25.54 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.162 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664 _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ; Siemens SADABS program multi-scan V2.03 R.H. Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'Siemens SMART CCD area detector system' _diffrn_measurement_method ; Omega data collection at 0.3 deg scan width, two runs with 720 frames, phi = 0, 270(deg) two runs with 436 frames, phi = 88, 180 deg) ; _diffrn_detector_area_resol_mean 512 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14349 _diffrn_reflns_av_R_equivalents 0.0641 _diffrn_reflns_av_sigmaI/netI 0.0739 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 23.00 _reflns_number_total 4791 _reflns_number_gt 3394 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER AXS SMART Vers. 5.054 1997/98' _computing_cell_refinement 'BRUKER AXS SAINT program Vers.6.01' _computing_data_reduction 'BRUKER AXS SAINT program Vers.6.01' _computing_structure_solution 'BRUKER AXS SHELXTL Vers.6.12,98/NT/2000/ME' _computing_structure_refinement 'BRUKER AXS SHELXTL Vers.6.12,98/NT/2000/ME' _computing_molecular_graphics 'BRUKER AXS SHELXTL Vers.6.12,98/NT/2000/ME' _computing_publication_material 'BRUKER AXS SHELXTL Vers.6.12,98/NT/2000/ME' _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^)+(0.0779P)^2^+4.3393P] 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 ; Riding model on idealized geometrics with the 1.2 fold (1.5 fold for methyl groups) isotropic displacement parameters of the equivalent Uij of the corresponding carbon atom ; _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4791 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1210 _refine_ls_R_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.2312 _refine_ls_wR_factor_gt 0.2149 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _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 N1 N 0.4715(5) 0.2687(3) 0.2928(3) 0.0374(11) Uani 1 1 d . . . H1 H 0.4236 0.2819 0.3405 0.045 Uiso 1 1 d R . . N2 N 0.5482(5) 0.1548(3) 0.2279(3) 0.0334(10) Uani 1 1 d . . . N3 N 0.7807(5) 0.7164(3) 0.2231(3) 0.0361(11) Uani 1 1 d . . . H3 H 0.7871 0.7158 0.1642 0.043 Uiso 1 1 d R . . N4 N 0.8332(5) 0.8017(3) 0.3200(3) 0.0330(10) Uani 1 1 d . . . N5 N 0.1845(5) 0.7075(3) 0.0541(3) 0.0340(10) Uani 1 1 d . . . H5 H 0.2786 0.7352 0.0312 0.041 Uiso 1 1 d R . . N6 N -0.0817(5) 0.7212(3) 0.0262(3) 0.0309(10) Uani 1 1 d . . . C1 C 0.5047(6) 0.4525(3) 0.2145(3) 0.0292(12) Uani 1 1 d . . . C2 C 0.6140(6) 0.4999(4) 0.2492(3) 0.0305(12) Uani 1 1 d . . . C3 C 0.5722(5) 0.5907(4) 0.2562(3) 0.0277(11) Uani 1 1 d . . . C4 C 0.4261(6) 0.6353(3) 0.2277(3) 0.0293(12) Uani 1 1 d . . . C5 C 0.3198(5) 0.5889(4) 0.1916(3) 0.0279(11) Uani 1 1 d . . . C6 C 0.3587(5) 0.4969(3) 0.1857(3) 0.0285(11) Uani 1 1 d . . . C7 C 0.5421(6) 0.3519(4) 0.2106(4) 0.0348(12) Uani 1 1 d . . . H7A H 0.5051 0.3514 0.1524 0.042 Uiso 1 1 d R . . H7B H 0.6530 0.3420 0.2101 0.042 Uiso 1 1 d R . . C8 C 0.4735(5) 0.1716(4) 0.2996(3) 0.0297(12) Uani 1 1 d . . . C9 C 0.5481(6) 0.0594(4) 0.2332(4) 0.0371(13) Uani 1 1 d . . . C10 C 0.4758(6) -0.0175(4) 0.3087(4) 0.0426(14) Uani 1 1 d . . . H10 H 0.4812 -0.0842 0.3111 0.051 Uiso 1 1 d R . . C11 C 0.3965(6) -0.0008(4) 0.3837(4) 0.0379(13) Uani 1 1 d . . . C12 C 0.3962(6) 0.0964(4) 0.3774(4) 0.0372(13) Uani 1 1 d . . . H12 H 0.3425 0.1119 0.4267 0.045 Uiso 1 1 d R . . C13 C 0.6322(7) 0.0418(4) 0.1515(4) 0.0504(15) Uani 1 1 d . . . H13A H 0.5958 0.0888 0.0903 0.076 Uiso 1 1 d R . . H13B H 0.6119 -0.0260 0.1591 0.076 Uiso 1 1 d R . . H13C H 0.7434 0.0503 0.1535 0.076 Uiso 1 1 d R . . C14 C 0.3161(8) -0.0862(4) 0.4660(4) 0.0565(17) Uani 1 1 d . . . H14A H 0.2889 -0.0652 0.5177 0.085 Uiso 1 1 d R . . H14B H 0.3848 -0.1440 0.4891 0.085 Uiso 1 1 d R . . H14C H 0.2220 -0.1037 0.4439 0.085 Uiso 1 1 d R . . C15 C 0.6826(6) 0.6418(4) 0.2974(3) 0.0333(12) Uani 1 1 d . . . H15A H 0.6229 0.6731 0.3329 0.040 Uiso 1 1 d R . . H15B H 0.7486 0.5918 0.3410 0.040 Uiso 1 1 d R . . C16 C 0.8610(5) 0.7897(4) 0.2374(3) 0.0293(12) Uani 1 1 d . . . C17 C 0.9667(6) 0.8494(4) 0.1643(4) 0.0334(12) Uani 1 1 d . . . H17 H 0.9811 0.8387 0.1062 0.040 Uiso 1 1 d R . . C18 C 1.0492(6) 0.9234(4) 0.1753(4) 0.0331(12) Uani 1 1 d . . . C19 C 1.0218(6) 0.9360(4) 0.2610(4) 0.0388(13) Uani 1 1 d . . . H19 H 1.0777 0.9859 0.2722 0.047 Uiso 1 1 d R . . C20 C 0.9141(6) 0.8761(4) 0.3300(4) 0.0373(13) Uani 1 1 d . . . C21 C 0.8753(7) 0.8908(5) 0.4208(4) 0.0510(16) Uani 1 1 d . . . H21A H 0.7648 0.9056 0.4236 0.077 Uiso 1 1 d R . . H21B H 0.9350 0.9467 0.4197 0.077 Uiso 1 1 d R . . H21C H 0.9000 0.8311 0.4767 0.077 Uiso 1 1 d R . . C22 C 1.1663(7) 0.9864(4) 0.0999(4) 0.0483(15) Uani 1 1 d . . . H22A H 1.1959 0.9540 0.0570 0.072 Uiso 1 1 d R . . H22B H 1.2578 0.9945 0.1306 0.072 Uiso 1 1 d R . . H22C H 1.1212 1.0516 0.0633 0.072 Uiso 1 1 d R . . C23 C 0.1654(6) 0.6399(4) 0.1563(3) 0.0340(12) Uani 1 1 d . . . H23A H 0.0882 0.5904 0.1647 0.041 Uiso 1 1 d R . . H23B H 0.1312 0.6774 0.1931 0.041 Uiso 1 1 d R . . C24 C 0.0651(5) 0.7286(3) -0.0089(3) 0.0285(11) Uani 1 1 d . . . C25 C 0.1052(6) 0.7586(4) -0.1082(4) 0.0340(12) Uani 1 1 d . . . H25 H 0.2124 0.7595 -0.1301 0.041 Uiso 1 1 d R . . C26 C -0.0112(6) 0.7849(4) -0.1728(3) 0.0324(12) Uani 1 1 d . . . C27 C -0.1663(6) 0.7802(4) -0.1353(4) 0.0330(12) Uani 1 1 d . . . H27 H -0.2510 0.7985 -0.1779 0.040 Uiso 1 1 d R . . C28 C -0.1968(6) 0.7473(4) -0.0371(4) 0.0320(12) Uani 1 1 d . . . C29 C -0.3624(6) 0.7401(4) 0.0036(4) 0.0404(14) Uani 1 1 d . . . H29A H -0.3849 0.6716 0.0476 0.061 Uiso 1 1 d R . . H29B H -0.4331 0.7610 -0.0486 0.061 Uiso 1 1 d R . . H29C H -0.3759 0.7834 0.0378 0.061 Uiso 1 1 d R . . C30 C 0.0253(7) 0.8129(4) -0.2781(4) 0.0462(14) Uani 1 1 d . . . H30A H 0.1375 0.8173 -0.2903 0.069 Uiso 1 1 d R . . H30B H -0.0223 0.8767 -0.3164 0.069 Uiso 1 1 d R . . H30C H -0.0149 0.7614 -0.2954 0.069 Uiso 1 1 d R . . C31 C 0.7715(6) 0.4528(4) 0.2816(4) 0.0402(13) Uani 1 1 d . . . H31A H 0.8437 0.5039 0.2767 0.048 Uiso 1 1 d R . . H31B H 0.8104 0.4215 0.2401 0.048 Uiso 1 1 d R . . C32 C 0.7619(7) 0.3722(4) 0.3857(4) 0.0563(17) Uani 1 1 d . . . H32A H 0.7162 0.4031 0.4267 0.085 Uiso 1 1 d R . . H32B H 0.8647 0.3464 0.4070 0.085 Uiso 1 1 d R . . H32C H 0.6960 0.3178 0.3893 0.085 Uiso 1 1 d R . . C33 C 0.3826(6) 0.7341(4) 0.2351(4) 0.0343(12) Uani 1 1 d . . . H33A H 0.3163 0.7718 0.1838 0.041 Uiso 1 1 d R . . H33B H 0.4761 0.7719 0.2268 0.041 Uiso 1 1 d R . . C34 C 0.2979(7) 0.7193(5) 0.3300(4) 0.0478(15) Uani 1 1 d . . . H34A H 0.2047 0.6798 0.3392 0.072 Uiso 1 1 d R . . H34B H 0.2693 0.7839 0.3301 0.072 Uiso 1 1 d R . . H34C H 0.3671 0.6847 0.3816 0.072 Uiso 1 1 d R . . C35 C 0.2427(7) 0.4452(4) 0.1483(4) 0.0439(14) Uani 1 1 d . . . H35A H 0.1395 0.4568 0.1693 0.053 Uiso 1 1 d R . . H35B H 0.2616 0.3743 0.1756 0.053 Uiso 1 1 d R . . C36 C 0.2510(9) 0.4827(5) 0.0388(5) 0.0644(19) Uani 1 1 d . . . H36A H 0.2206 0.5527 0.0111 0.097 Uiso 1 1 d R . . H36B H 0.1816 0.4444 0.0185 0.097 Uiso 1 1 d R . . H36C H 0.3572 0.4757 0.0171 0.097 Uiso 1 1 d R . . O1 O 0.6390(5) 0.6966(3) 0.5075(3) 0.0633(12) Uani 1 1 d . . . H1A H 0.6873 0.7258 0.4551 0.095 Uiso 1 1 d R . . C41 C 0.8465(9) 0.5742(7) 0.5617(6) 0.102(3) Uani 1 1 d . . . H41A H 0.8867 0.6308 0.5710 0.153 Uiso 1 1 d R . . H41B H 0.8631 0.5133 0.6184 0.153 Uiso 1 1 d R . . H41C H 0.9005 0.5690 0.5062 0.153 Uiso 1 1 d R . . C42 C 0.6767(8) 0.5930(5) 0.5462(4) 0.0571(17) Uani 1 1 d . . . H42A H 0.6180 0.5590 0.6058 0.069 Uiso 1 1 d R . . H42B H 0.6489 0.5653 0.5019 0.069 Uiso 1 1 d 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 N1 0.050(3) 0.026(2) 0.036(3) -0.014(2) 0.006(2) 0.000(2) N2 0.028(2) 0.035(3) 0.041(3) -0.018(2) -0.002(2) 0.0001(19) N3 0.041(3) 0.039(3) 0.033(2) -0.019(2) 0.003(2) -0.013(2) N4 0.035(2) 0.032(2) 0.034(2) -0.015(2) -0.0021(19) -0.0041(19) N5 0.029(2) 0.033(2) 0.035(2) -0.008(2) -0.003(2) -0.0056(19) N6 0.027(2) 0.029(2) 0.038(2) -0.016(2) -0.002(2) 0.0011(18) C1 0.031(3) 0.025(3) 0.027(3) -0.006(2) 0.008(2) -0.005(2) C2 0.033(3) 0.026(3) 0.023(3) -0.001(2) 0.005(2) -0.002(2) C3 0.026(3) 0.032(3) 0.024(3) -0.010(2) 0.005(2) -0.003(2) C4 0.035(3) 0.027(3) 0.023(3) -0.009(2) 0.002(2) 0.000(2) C5 0.030(3) 0.028(3) 0.021(3) -0.007(2) -0.001(2) 0.000(2) C6 0.031(3) 0.024(3) 0.025(3) -0.004(2) 0.000(2) -0.003(2) C7 0.034(3) 0.032(3) 0.035(3) -0.011(2) 0.001(2) 0.002(2) C8 0.026(3) 0.030(3) 0.034(3) -0.013(2) -0.005(2) -0.001(2) C9 0.029(3) 0.036(3) 0.048(3) -0.019(3) -0.006(3) 0.003(2) C10 0.046(3) 0.032(3) 0.053(4) -0.020(3) -0.005(3) -0.004(3) C11 0.040(3) 0.032(3) 0.033(3) -0.004(2) -0.011(2) -0.007(2) C12 0.040(3) 0.035(3) 0.038(3) -0.014(3) -0.003(2) -0.001(2) C13 0.050(4) 0.044(4) 0.064(4) -0.030(3) 0.001(3) 0.003(3) C14 0.071(4) 0.045(4) 0.043(4) -0.005(3) -0.002(3) -0.018(3) C15 0.034(3) 0.034(3) 0.032(3) -0.013(2) -0.004(2) -0.001(2) C16 0.028(3) 0.028(3) 0.032(3) -0.011(2) -0.003(2) 0.002(2) C17 0.039(3) 0.033(3) 0.032(3) -0.017(2) 0.000(2) 0.000(2) C18 0.040(3) 0.028(3) 0.033(3) -0.013(2) -0.002(2) 0.001(2) C19 0.042(3) 0.028(3) 0.048(3) -0.016(3) -0.002(3) -0.008(2) C20 0.040(3) 0.036(3) 0.041(3) -0.020(3) -0.005(3) -0.003(3) C21 0.062(4) 0.054(4) 0.047(4) -0.031(3) 0.007(3) -0.018(3) C22 0.061(4) 0.035(3) 0.049(4) -0.018(3) 0.010(3) -0.013(3) C23 0.037(3) 0.031(3) 0.030(3) -0.008(2) 0.004(2) -0.007(2) C24 0.028(3) 0.026(3) 0.031(3) -0.012(2) -0.005(2) 0.002(2) C25 0.028(3) 0.036(3) 0.034(3) -0.011(2) 0.001(2) -0.003(2) C26 0.039(3) 0.028(3) 0.032(3) -0.014(2) 0.003(2) 0.001(2) C27 0.041(3) 0.031(3) 0.032(3) -0.016(2) -0.010(2) 0.005(2) C28 0.034(3) 0.026(3) 0.038(3) -0.014(2) -0.011(2) 0.003(2) C29 0.034(3) 0.052(4) 0.035(3) -0.018(3) -0.003(2) 0.003(3) C30 0.056(4) 0.048(4) 0.032(3) -0.013(3) -0.001(3) 0.002(3) C31 0.031(3) 0.036(3) 0.053(4) -0.018(3) -0.001(3) 0.001(2) C32 0.048(4) 0.046(4) 0.060(4) -0.004(3) -0.020(3) 0.004(3) C33 0.036(3) 0.029(3) 0.037(3) -0.012(2) -0.003(2) 0.003(2) C34 0.045(3) 0.056(4) 0.052(4) -0.032(3) -0.004(3) 0.008(3) C35 0.045(3) 0.043(3) 0.054(4) -0.028(3) -0.013(3) -0.001(3) C36 0.094(5) 0.047(4) 0.065(4) -0.031(3) -0.037(4) 0.009(4) O1 0.076(3) 0.054(3) 0.058(3) -0.022(2) 0.019(2) -0.012(2) C41 0.060(5) 0.097(6) 0.100(7) 0.010(5) 0.000(5) -0.002(4) C42 0.067(4) 0.061(4) 0.044(4) -0.021(3) 0.010(3) -0.015(3) _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 N1 C8 1.379(6) . ? N1 C7 1.462(6) . ? N2 C8 1.340(6) . ? N2 C9 1.364(6) . ? N3 C16 1.385(6) . ? N3 C15 1.457(6) . ? N4 C16 1.348(6) . ? N4 C20 1.370(6) . ? N5 C24 1.385(6) . ? N5 C23 1.470(6) . ? N6 C24 1.332(6) . ? N6 C28 1.356(6) . ? C1 C6 1.404(7) . ? C1 C2 1.423(7) . ? C1 C7 1.521(7) . ? C2 C3 1.410(7) . ? C2 C31 1.515(7) . ? C3 C4 1.405(7) . ? C3 C15 1.528(7) . ? C4 C5 1.410(7) . ? C4 C33 1.528(7) . ? C5 C6 1.413(7) . ? C5 C23 1.517(7) . ? C6 C35 1.530(7) . ? C8 C12 1.396(7) . ? C9 C10 1.371(7) . ? C9 C13 1.512(8) . ? C10 C11 1.401(8) . ? C11 C12 1.385(7) . ? C11 C14 1.513(7) . ? C16 C17 1.403(7) . ? C17 C18 1.378(7) . ? C18 C19 1.398(7) . ? C18 C22 1.498(7) . ? C19 C20 1.385(7) . ? C20 C21 1.502(7) . ? C24 C25 1.419(7) . ? C25 C26 1.377(7) . ? C26 C27 1.412(7) . ? C26 C30 1.504(7) . ? C27 C28 1.385(7) . ? C28 C29 1.508(7) . ? C31 C32 1.544(8) . ? C33 C34 1.517(7) . ? C35 C36 1.529(8) . ? O1 C42 1.420(7) . ? C41 C42 1.491(10) . ? 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 C8 N1 C7 122.8(4) . . ? C8 N2 C9 117.5(4) . . ? C16 N3 C15 123.7(4) . . ? C16 N4 C20 116.6(4) . . ? C24 N5 C23 122.8(4) . . ? C24 N6 C28 117.8(4) . . ? C6 C1 C2 120.3(4) . . ? C6 C1 C7 118.9(4) . . ? C2 C1 C7 120.7(4) . . ? C3 C2 C1 119.1(4) . . ? C3 C2 C31 119.7(4) . . ? C1 C2 C31 121.2(4) . . ? C4 C3 C2 120.8(4) . . ? C4 C3 C15 118.2(4) . . ? C2 C3 C15 120.9(4) . . ? C3 C4 C5 119.7(4) . . ? C3 C4 C33 120.3(4) . . ? C5 C4 C33 120.0(4) . . ? C4 C5 C6 120.2(4) . . ? C4 C5 C23 119.5(4) . . ? C6 C5 C23 120.3(4) . . ? C1 C6 C5 119.8(4) . . ? C1 C6 C35 119.7(4) . . ? C5 C6 C35 120.5(4) . . ? N1 C7 C1 112.2(4) . . ? N2 C8 N1 117.1(4) . . ? N2 C8 C12 122.8(5) . . ? N1 C8 C12 120.1(4) . . ? N2 C9 C10 122.1(5) . . ? N2 C9 C13 116.8(5) . . ? C10 C9 C13 121.1(5) . . ? C9 C10 C11 121.0(5) . . ? C12 C11 C10 116.5(5) . . ? C12 C11 C14 123.1(5) . . ? C10 C11 C14 120.4(5) . . ? C11 C12 C8 120.1(5) . . ? N3 C15 C3 112.5(4) . . ? N4 C16 N3 118.9(4) . . ? N4 C16 C17 122.7(4) . . ? N3 C16 C17 118.4(4) . . ? C18 C17 C16 120.5(5) . . ? C17 C18 C19 117.2(5) . . ? C17 C18 C22 121.8(5) . . ? C19 C18 C22 121.0(5) . . ? C20 C19 C18 119.9(5) . . ? N4 C20 C19 123.2(5) . . ? N4 C20 C21 115.3(5) . . ? C19 C20 C21 121.5(5) . . ? N5 C23 C5 109.5(4) . . ? N6 C24 N5 118.7(4) . . ? N6 C24 C25 123.0(4) . . ? N5 C24 C25 118.3(4) . . ? C26 C25 C24 119.3(5) . . ? C25 C26 C27 117.2(5) . . ? C25 C26 C30 121.2(5) . . ? C27 C26 C30 121.5(5) . . ? C28 C27 C26 120.2(5) . . ? N6 C28 C27 122.3(5) . . ? N6 C28 C29 117.2(4) . . ? C27 C28 C29 120.5(5) . . ? C2 C31 C32 112.0(4) . . ? C34 C33 C4 112.8(4) . . ? C36 C35 C6 113.3(5) . . ? O1 C42 C41 112.4(6) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.309 _refine_diff_density_min -0.330 _refine_diff_density_rms 0.068