# CIF-file generated for compound 6a R = 0.06 #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jul 27 17:02:46 2017' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; 'Dr. Atul Goel' ; _publ_contact_author_address # address of author for correspondence ; Medicinal and Process Chemistry Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; _publ_contact_author_email atul_goel@cdri.res.in _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal '?' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category FO _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? ? ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Kant, Ruchir' Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; 'Goel, Atul' Medicinal and Process Chemistry Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; #=============================================================================== # start Validation Reply Form _vrf_PLAT029_xxx ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.840 Note RESPONSE: In this data the reported number of refelections is less than the calculated number of refelections for which the data completeness is 0.840. ; # end Validation Reply Form #=============================================================================== data_xxx #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H35 N3 O' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C39 H35 N3 O' _chemical_formula_iupac ? _chemical_formula_weight 561.70 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.262(4) _cell_length_b 11.055(4) _cell_length_c 14.296(5) _cell_angle_alpha 77.026(12) _cell_angle_beta 86.941(15) _cell_angle_gamma 88.442(17) _cell_volume 1578.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1284 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.3 _cell_special_details ; ; _exptl_crystal_description 'Block' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.170 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.182 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.983 _exptl_absorpt_correction_T_max 0.988 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 293(2) _diffrn_source_power 0.0 _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'MicroMax003_Mo' _diffrn_radiation_monochromator 'Confocal' _diffrn_measurement_specimen_support 'Fiber' _diffrn_detector 'CCD' _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 8417 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.1110 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 25.32 _reflns_number_total 4840 _reflns_number_gt 1829 _reflns_threshold_expression >2sigma(I) _diffrn_reflns_theta_full 25.32 _diffrn_measured_fraction_theta_max 0.840 _diffrn_measured_fraction_theta_full 0.840 _computing_data_collection ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs 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^)+(0.0705P)^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 4840 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1621 _refine_ls_R_factor_gt 0.0607 _refine_ls_wR_factor_ref 0.1750 _refine_ls_wR_factor_gt 0.1393 _refine_ls_goodness_of_fit_ref 0.861 _refine_ls_restrained_S_all 0.861 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.162 _refine_diff_density_min -0.168 _refine_diff_density_rms 0.037 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O1 O Uani 0.6211(3) -0.4488(2) 1.0982(2) 1.000 0.0916(16) . . N1 N Uani 0.1914(3) 0.2273(3) 1.1858(2) 1.000 0.0586(11) . . N2 N Uani -0.0666(4) 0.3419(4) 1.0367(3) 1.000 0.1061(19) . . N3 N Uani -0.2368(3) 0.2606(3) 0.4697(2) 1.000 0.0722(14) . . C1 C Uani 0.2891(4) -0.0264(3) 1.0587(3) 1.000 0.0512(14) . . C2 C Uani 0.2090(4) 0.0065(3) 0.9804(3) 1.000 0.0533(14) . . C3 C Uani 0.1232(4) 0.1076(3) 0.9692(3) 1.000 0.0511(14) . . C4 C Uani 0.1167(4) 0.1767(3) 1.0412(3) 1.000 0.0521(16) . . C5 C Uani 0.2001(4) 0.1518(3) 1.1181(3) 1.000 0.0540(14) . . C6 C Uani 0.2833(4) 0.0489(3) 1.1263(2) 1.000 0.0557(14) . . C7 C Uani 0.3777(4) -0.1357(3) 1.0696(2) 1.000 0.0501(14) . . C8 C Uani 0.4947(4) -0.1410(3) 1.1153(3) 1.000 0.0613(16) . . C9 C Uani 0.5782(4) -0.2435(3) 1.1272(3) 1.000 0.0653(16) . . C10 C Uani 0.5466(5) -0.3437(3) 1.0915(3) 1.000 0.0685(18) . . C11 C Uani 0.4304(5) -0.3405(4) 1.0453(3) 1.000 0.081(2) . . C12 C Uani 0.3486(4) -0.2388(4) 1.0351(3) 1.000 0.0727(17) . . C13 C Uani 0.7417(5) -0.4566(4) 1.1419(3) 1.000 0.0891(19) . . C14 C Uani 0.0159(4) 0.2700(4) 1.0388(3) 1.000 0.0653(17) . . C15 C Uani 0.0439(4) 0.1444(3) 0.8850(3) 1.000 0.0579(14) . . C16 C Uani 0.0453(4) 0.0960(3) 0.8084(3) 1.000 0.0585(14) . . C17 C Uani -0.0312(4) 0.1363(3) 0.7237(2) 1.000 0.0528(14) . . C18 C Uani -0.0013(4) 0.0899(3) 0.6418(3) 1.000 0.0629(16) . . C19 C Uani -0.0678(4) 0.1305(3) 0.5587(3) 1.000 0.0620(16) . . C20 C Uani -0.1692(4) 0.2163(3) 0.5552(3) 1.000 0.0581(16) . . C21 C Uani -0.2019(4) 0.2610(3) 0.6364(3) 1.000 0.0687(17) . . C22 C Uani -0.1340(4) 0.2222(3) 0.7188(3) 1.000 0.0645(17) . . C23 C Uani -0.2585(5) 0.3907(4) 0.4386(3) 1.000 0.0629(17) . . C24 C Uani -0.3792(5) 0.4377(5) 0.4127(3) 1.000 0.088(2) . . C25 C Uani -0.3974(7) 0.5642(6) 0.3831(4) 1.000 0.130(3) . . C26 C Uani -0.3004(11) 0.6422(6) 0.3814(4) 1.000 0.147(5) . . C27 C Uani -0.1775(8) 0.5965(5) 0.4058(4) 1.000 0.128(3) . . C28 C Uani -0.1566(5) 0.4696(4) 0.4344(3) 1.000 0.092(2) . . C29 C Uani -0.2812(4) 0.1763(4) 0.4174(3) 1.000 0.0623(17) . . C30 C Uani -0.2853(5) 0.2095(4) 0.3183(3) 1.000 0.093(2) . . C31 C Uani -0.3331(6) 0.1271(6) 0.2681(4) 1.000 0.113(3) . . C32 C Uani -0.3732(6) 0.0139(6) 0.3155(5) 1.000 0.112(3) . . C33 C Uani -0.3676(5) -0.0218(4) 0.4127(4) 1.000 0.094(2) . . C34 C Uani -0.3221(4) 0.0592(4) 0.4637(3) 1.000 0.0733(17) . . C35 C Uani 0.2466(5) 0.1772(4) 1.2789(3) 1.000 0.086(2) . . C36 C Uani 0.1936(6) 0.2537(4) 1.3505(3) 1.000 0.111(3) . . C37 C Uani 0.2261(6) 0.3880(4) 1.3160(4) 1.000 0.110(3) . . C38 C Uani 0.1769(5) 0.4369(4) 1.2165(3) 1.000 0.100(2) . . C39 C Uani 0.2286(5) 0.3563(3) 1.1494(3) 1.000 0.0794(19) . . H2 H Uiso 0.21350 -0.04090 0.93420 1.000 0.0640 calc R H6 H Uiso 0.33680 0.02920 1.17820 1.000 0.0670 calc R H8 H Uiso 0.51790 -0.07310 1.13870 1.000 0.0740 calc R H9 H Uiso 0.65490 -0.24430 1.15920 1.000 0.0780 calc R H11 H Uiso 0.40800 -0.40800 1.02100 1.000 0.0970 calc R H12 H Uiso 0.27120 -0.23910 1.00420 1.000 0.0870 calc R H13A H Uiso 0.78250 -0.53560 1.14140 1.000 0.1340 calc R H13B H Uiso 0.72760 -0.44800 1.20700 1.000 0.1340 calc R H13C H Uiso 0.79710 -0.39140 1.10700 1.000 0.1340 calc R H15 H Uiso -0.01460 0.21000 0.88540 1.000 0.0690 calc R H16 H Uiso 0.10150 0.02840 0.80860 1.000 0.0700 calc R H18 H Uiso 0.06490 0.03040 0.64320 1.000 0.0760 calc R H19 H Uiso -0.04420 0.09990 0.50460 1.000 0.0750 calc R H21 H Uiso -0.27050 0.31800 0.63540 1.000 0.0820 calc R H22 H Uiso -0.15750 0.25400 0.77230 1.000 0.0770 calc R H24 H Uiso -0.44860 0.38450 0.41500 1.000 0.1060 calc R H25 H Uiso -0.47910 0.59570 0.36390 1.000 0.1550 calc R H26 H Uiso -0.31550 0.72740 0.36380 1.000 0.1770 calc R H27 H Uiso -0.10900 0.65070 0.40300 1.000 0.1530 calc R H28 H Uiso -0.07380 0.43810 0.45080 1.000 0.1100 calc R H30 H Uiso -0.25600 0.28690 0.28510 1.000 0.1120 calc R H31 H Uiso -0.33740 0.15040 0.20160 1.000 0.1360 calc R H32 H Uiso -0.40510 -0.04050 0.28140 1.000 0.1340 calc R H33 H Uiso -0.39430 -0.10070 0.44470 1.000 0.1120 calc R H34 H Uiso -0.31890 0.03460 0.53020 1.000 0.0880 calc R H35A H Uiso 0.34100 0.18130 1.27280 1.000 0.1040 calc R H35B H Uiso 0.22270 0.09090 1.30190 1.000 0.1040 calc R H36A H Uiso 0.09960 0.24530 1.35890 1.000 0.1330 calc R H36B H Uiso 0.23070 0.22170 1.41240 1.000 0.1330 calc R H37A H Uiso 0.31990 0.39780 1.31450 1.000 0.1320 calc R H37B H Uiso 0.18620 0.43510 1.35990 1.000 0.1320 calc R H38A H Uiso 0.20540 0.52160 1.19210 1.000 0.1200 calc R H38B H Uiso 0.08230 0.43720 1.21950 1.000 0.1200 calc R H39A H Uiso 0.19420 0.38690 1.08640 1.000 0.0950 calc R H39B H Uiso 0.32300 0.36130 1.14270 1.000 0.0950 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 O1 0.099(3) 0.071(2) 0.113(3) -0.0381(18) -0.023(2) 0.0340(18) N1 0.076(2) 0.0512(19) 0.053(2) -0.0195(16) -0.0104(18) -0.0001(16) N2 0.090(3) 0.110(3) 0.140(4) -0.071(3) -0.040(3) 0.042(3) N3 0.103(3) 0.052(2) 0.063(2) -0.0095(17) -0.038(2) 0.0104(19) C1 0.050(3) 0.050(2) 0.055(2) -0.0150(19) -0.001(2) 0.0011(18) C2 0.055(3) 0.057(2) 0.050(2) -0.0165(18) -0.007(2) 0.0064(19) C3 0.052(3) 0.051(2) 0.052(2) -0.0143(19) -0.008(2) 0.0036(19) C4 0.051(3) 0.048(2) 0.059(3) -0.0155(19) -0.009(2) 0.0103(18) C5 0.055(3) 0.052(2) 0.056(2) -0.014(2) -0.004(2) 0.0026(19) C6 0.061(3) 0.058(2) 0.049(2) -0.0129(19) -0.011(2) 0.007(2) C7 0.055(3) 0.047(2) 0.049(2) -0.0129(18) -0.003(2) 0.0049(19) C8 0.066(3) 0.058(2) 0.064(3) -0.020(2) -0.019(2) 0.009(2) C9 0.068(3) 0.059(2) 0.069(3) -0.013(2) -0.018(2) 0.017(2) C10 0.083(4) 0.046(2) 0.077(3) -0.017(2) -0.001(3) 0.013(2) C11 0.080(4) 0.066(3) 0.109(4) -0.042(3) -0.018(3) 0.007(3) C12 0.068(3) 0.070(3) 0.090(3) -0.036(2) -0.021(3) 0.011(2) C13 0.093(4) 0.080(3) 0.088(3) -0.011(3) -0.001(3) 0.039(3) C14 0.056(3) 0.073(3) 0.074(3) -0.030(2) -0.012(2) 0.005(2) C15 0.060(3) 0.060(2) 0.055(2) -0.015(2) -0.011(2) 0.008(2) C16 0.062(3) 0.061(2) 0.054(2) -0.015(2) -0.014(2) 0.014(2) C17 0.062(3) 0.050(2) 0.047(2) -0.0105(18) -0.014(2) 0.0086(19) C18 0.071(3) 0.058(2) 0.061(3) -0.016(2) -0.013(2) 0.016(2) C19 0.076(3) 0.066(3) 0.049(2) -0.024(2) -0.009(2) 0.013(2) C20 0.073(3) 0.049(2) 0.055(3) -0.015(2) -0.016(2) 0.007(2) C21 0.075(3) 0.065(3) 0.068(3) -0.019(2) -0.019(2) 0.028(2) C22 0.071(3) 0.067(3) 0.059(3) -0.022(2) -0.013(2) 0.020(2) C23 0.075(3) 0.061(3) 0.051(3) -0.008(2) -0.013(2) 0.012(2) C24 0.081(4) 0.099(4) 0.075(3) -0.004(3) -0.005(3) 0.025(3) C25 0.169(7) 0.110(5) 0.100(5) -0.014(4) -0.001(5) 0.081(5) C26 0.298(13) 0.069(4) 0.075(4) -0.019(4) -0.036(6) 0.070(6) C27 0.227(8) 0.065(4) 0.088(4) 0.003(3) -0.043(4) -0.031(4) C28 0.114(5) 0.067(3) 0.091(4) -0.004(3) -0.032(3) -0.006(3) C29 0.068(3) 0.066(3) 0.055(3) -0.016(2) -0.018(2) 0.010(2) C30 0.136(5) 0.082(3) 0.061(3) -0.013(3) -0.022(3) 0.019(3) C31 0.150(6) 0.128(5) 0.075(4) -0.049(4) -0.044(4) 0.055(4) C32 0.117(5) 0.116(5) 0.126(5) -0.067(4) -0.066(4) 0.037(4) C33 0.095(4) 0.080(3) 0.117(4) -0.041(3) -0.026(3) 0.001(3) C34 0.071(3) 0.077(3) 0.076(3) -0.024(3) -0.011(2) 0.000(2) C35 0.126(5) 0.077(3) 0.063(3) -0.028(2) -0.019(3) 0.007(3) C36 0.160(6) 0.110(4) 0.072(3) -0.038(3) -0.012(3) 0.010(4) C37 0.167(6) 0.090(4) 0.086(4) -0.046(3) -0.025(4) 0.007(4) C38 0.149(5) 0.066(3) 0.092(4) -0.034(3) -0.006(4) 0.005(3) C39 0.104(4) 0.072(3) 0.067(3) -0.025(2) -0.007(3) -0.004(3) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C10 1.361(5) . . yes O1 C13 1.408(6) . . yes N1 C5 1.411(5) . . yes N1 C35 1.460(5) . . yes N1 C39 1.458(5) . . yes N2 C14 1.142(6) . . yes N3 C20 1.421(5) . . yes N3 C23 1.422(6) . . yes N3 C29 1.417(5) . . yes C1 C2 1.400(6) . . no C1 C6 1.408(5) . . no C1 C7 1.477(5) . . no C2 C3 1.390(5) . . no C3 C4 1.411(5) . . no C3 C15 1.464(6) . . no C4 C5 1.403(6) . . no C4 C14 1.437(6) . . no C5 C6 1.391(5) . . no C7 C8 1.391(6) . . no C7 C12 1.385(6) . . no C8 C9 1.387(5) . . no C9 C10 1.373(5) . . no C10 C11 1.390(7) . . no C11 C12 1.370(6) . . no C15 C16 1.322(6) . . no C16 C17 1.456(5) . . no C17 C18 1.397(5) . . no C17 C22 1.394(5) . . no C18 C19 1.382(6) . . no C19 C20 1.384(5) . . no C20 C21 1.383(6) . . no C21 C22 1.379(6) . . no C23 C24 1.367(7) . . no C23 C28 1.370(7) . . no C24 C25 1.378(9) . . no C25 C26 1.330(12) . . no C26 C27 1.379(13) . . no C27 C28 1.384(7) . . no C29 C30 1.384(6) . . no C29 C34 1.380(6) . . no C30 C31 1.393(8) . . no C31 C32 1.346(9) . . no C32 C33 1.361(9) . . no C33 C34 1.380(7) . . no C35 C36 1.537(6) . . no C36 C37 1.496(7) . . no C37 C38 1.512(7) . . no C38 C39 1.516(6) . . no C2 H2 0.9300 . . no C6 H6 0.9300 . . no C8 H8 0.9300 . . no C9 H9 0.9300 . . no C11 H11 0.9300 . . no C12 H12 0.9300 . . no C13 H13A 0.9600 . . no C13 H13B 0.9600 . . no C13 H13C 0.9600 . . no C15 H15 0.9300 . . no C16 H16 0.9300 . . no C18 H18 0.9300 . . no C19 H19 0.9300 . . no C21 H21 0.9300 . . no C22 H22 0.9300 . . no C24 H24 0.9300 . . no C25 H25 0.9300 . . no C26 H26 0.9300 . . no C27 H27 0.9300 . . no C28 H28 0.9300 . . no C30 H30 0.9300 . . no C31 H31 0.9300 . . no C32 H32 0.9300 . . no C33 H33 0.9300 . . no C34 H34 0.9300 . . no C35 H35A 0.9700 . . no C35 H35B 0.9700 . . no C36 H36A 0.9700 . . no C36 H36B 0.9700 . . no C37 H37A 0.9700 . . no C37 H37B 0.9700 . . no C38 H38A 0.9700 . . no C38 H38B 0.9700 . . no C39 H39A 0.9700 . . no C39 H39B 0.9700 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 O1 C13 119.1(3) . . . yes C5 N1 C35 117.2(3) . . . yes C5 N1 C39 115.7(3) . . . yes C35 N1 C39 110.6(3) . . . yes C20 N3 C23 118.4(3) . . . yes C20 N3 C29 120.3(3) . . . yes C23 N3 C29 121.3(3) . . . yes C2 C1 C6 117.8(3) . . . no C2 C1 C7 121.2(3) . . . no C6 C1 C7 121.1(3) . . . no C1 C2 C3 122.4(4) . . . no C2 C3 C4 117.7(4) . . . no C2 C3 C15 121.9(3) . . . no C4 C3 C15 120.4(3) . . . no C3 C4 C5 122.1(3) . . . no C3 C4 C14 118.7(4) . . . no C5 C4 C14 119.1(4) . . . no N1 C5 C4 119.1(3) . . . yes N1 C5 C6 123.1(3) . . . yes C4 C5 C6 117.7(3) . . . no C1 C6 C5 122.2(3) . . . no C1 C7 C8 121.9(3) . . . no C1 C7 C12 121.8(4) . . . no C8 C7 C12 116.3(3) . . . no C7 C8 C9 122.6(3) . . . no C8 C9 C10 119.5(4) . . . no O1 C10 C9 124.7(4) . . . yes O1 C10 C11 116.3(3) . . . yes C9 C10 C11 119.0(4) . . . no C10 C11 C12 120.7(4) . . . no C7 C12 C11 122.0(4) . . . no N2 C14 C4 178.2(5) . . . yes C3 C15 C16 128.0(4) . . . no C15 C16 C17 127.4(4) . . . no C16 C17 C18 119.9(3) . . . no C16 C17 C22 123.1(3) . . . no C18 C17 C22 117.0(3) . . . no C17 C18 C19 121.4(3) . . . no C18 C19 C20 120.7(4) . . . no N3 C20 C19 121.2(4) . . . yes N3 C20 C21 120.2(3) . . . yes C19 C20 C21 118.6(4) . . . no C20 C21 C22 120.8(4) . . . no C17 C22 C21 121.5(3) . . . no N3 C23 C24 120.9(4) . . . yes N3 C23 C28 119.3(4) . . . yes C24 C23 C28 119.8(4) . . . no C23 C24 C25 119.6(5) . . . no C24 C25 C26 121.3(7) . . . no C25 C26 C27 119.9(6) . . . no C26 C27 C28 119.7(6) . . . no C23 C28 C27 119.6(5) . . . no N3 C29 C30 120.8(4) . . . yes N3 C29 C34 121.1(4) . . . yes C30 C29 C34 118.2(4) . . . no C29 C30 C31 120.2(4) . . . no C30 C31 C32 120.2(5) . . . no C31 C32 C33 120.7(6) . . . no C32 C33 C34 119.9(5) . . . no C29 C34 C33 120.9(4) . . . no N1 C35 C36 108.8(4) . . . yes C35 C36 C37 111.3(4) . . . no C36 C37 C38 110.0(4) . . . no C37 C38 C39 110.1(4) . . . no N1 C39 C38 111.1(3) . . . yes C1 C2 H2 119.00 . . . no C3 C2 H2 119.00 . . . no C1 C6 H6 119.00 . . . no C5 C6 H6 119.00 . . . no C7 C8 H8 119.00 . . . no C9 C8 H8 119.00 . . . no C8 C9 H9 120.00 . . . no C10 C9 H9 120.00 . . . no C10 C11 H11 120.00 . . . no C12 C11 H11 120.00 . . . no C7 C12 H12 119.00 . . . no C11 C12 H12 119.00 . . . no O1 C13 H13A 109.00 . . . no O1 C13 H13B 109.00 . . . no O1 C13 H13C 109.00 . . . no H13A C13 H13B 110.00 . . . no H13A C13 H13C 110.00 . . . no H13B C13 H13C 109.00 . . . no C3 C15 H15 116.00 . . . no C16 C15 H15 116.00 . . . no C15 C16 H16 116.00 . . . no C17 C16 H16 116.00 . . . no C17 C18 H18 119.00 . . . no C19 C18 H18 119.00 . . . no C18 C19 H19 120.00 . . . no C20 C19 H19 120.00 . . . no C20 C21 H21 120.00 . . . no C22 C21 H21 120.00 . . . no C17 C22 H22 119.00 . . . no C21 C22 H22 119.00 . . . no C23 C24 H24 120.00 . . . no C25 C24 H24 120.00 . . . no C24 C25 H25 119.00 . . . no C26 C25 H25 119.00 . . . no C25 C26 H26 120.00 . . . no C27 C26 H26 120.00 . . . no C26 C27 H27 120.00 . . . no C28 C27 H27 120.00 . . . no C23 C28 H28 120.00 . . . no C27 C28 H28 120.00 . . . no C29 C30 H30 120.00 . . . no C31 C30 H30 120.00 . . . no C30 C31 H31 120.00 . . . no C32 C31 H31 120.00 . . . no C31 C32 H32 120.00 . . . no C33 C32 H32 120.00 . . . no C32 C33 H33 120.00 . . . no C34 C33 H33 120.00 . . . no C29 C34 H34 120.00 . . . no C33 C34 H34 120.00 . . . no N1 C35 H35A 110.00 . . . no N1 C35 H35B 110.00 . . . no C36 C35 H35A 110.00 . . . no C36 C35 H35B 110.00 . . . no H35A C35 H35B 108.00 . . . no C35 C36 H36A 109.00 . . . no C35 C36 H36B 109.00 . . . no C37 C36 H36A 109.00 . . . no C37 C36 H36B 109.00 . . . no H36A C36 H36B 108.00 . . . no C36 C37 H37A 110.00 . . . no C36 C37 H37B 110.00 . . . no C38 C37 H37A 110.00 . . . no C38 C37 H37B 110.00 . . . no H37A C37 H37B 108.00 . . . no C37 C38 H38A 110.00 . . . no C37 C38 H38B 110.00 . . . no C39 C38 H38A 110.00 . . . no C39 C38 H38B 110.00 . . . no H38A C38 H38B 108.00 . . . no N1 C39 H39A 109.00 . . . no N1 C39 H39B 109.00 . . . no C38 C39 H39A 109.00 . . . no C38 C39 H39B 109.00 . . . no H39A C39 H39B 108.00 . . . no 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 C13 O1 C10 C11 178.3(4) . . . . no C13 O1 C10 C9 -2.1(6) . . . . no C5 N1 C35 C36 -163.8(4) . . . . no C35 N1 C5 C6 -15.8(6) . . . . no C39 N1 C35 C36 60.7(5) . . . . no C35 N1 C5 C4 160.8(4) . . . . no C39 N1 C5 C4 -65.9(5) . . . . no C39 N1 C5 C6 117.5(4) . . . . no C35 N1 C39 C38 -61.5(5) . . . . no C5 N1 C39 C38 162.2(4) . . . . no C20 N3 C29 C30 -147.1(4) . . . . no C20 N3 C29 C34 33.3(6) . . . . no C29 N3 C23 C28 -131.7(4) . . . . no C23 N3 C29 C30 33.0(6) . . . . no C20 N3 C23 C28 48.4(5) . . . . no C23 N3 C29 C34 -146.7(4) . . . . no C23 N3 C20 C21 45.8(5) . . . . no C23 N3 C20 C19 -132.6(4) . . . . no C29 N3 C20 C19 47.5(5) . . . . no C29 N3 C20 C21 -134.1(4) . . . . no C29 N3 C23 C24 48.1(6) . . . . no C20 N3 C23 C24 -131.8(4) . . . . no C6 C1 C2 C3 -1.7(6) . . . . no C7 C1 C6 C5 -179.5(4) . . . . no C2 C1 C6 C5 1.1(6) . . . . no C7 C1 C2 C3 178.9(4) . . . . no C6 C1 C7 C12 150.5(4) . . . . no C2 C1 C7 C12 -30.1(6) . . . . no C6 C1 C7 C8 -29.3(5) . . . . no C2 C1 C7 C8 150.1(4) . . . . no C1 C2 C3 C15 177.4(4) . . . . no C1 C2 C3 C4 -1.2(6) . . . . no C4 C3 C15 C16 174.6(4) . . . . no C2 C3 C15 C16 -3.9(7) . . . . no C15 C3 C4 C14 10.4(6) . . . . no C15 C3 C4 C5 -173.7(4) . . . . no C2 C3 C4 C14 -171.0(4) . . . . no C2 C3 C4 C5 4.9(6) . . . . no C3 C4 C5 C6 -5.4(6) . . . . no C14 C4 C5 C6 170.4(4) . . . . no C14 C4 C5 N1 -6.3(6) . . . . no C3 C4 C5 N1 177.8(4) . . . . no N1 C5 C6 C1 179.0(4) . . . . no C4 C5 C6 C1 2.4(6) . . . . no C8 C7 C12 C11 0.0(6) . . . . no C12 C7 C8 C9 -0.6(6) . . . . no C1 C7 C12 C11 -179.8(4) . . . . no C1 C7 C8 C9 179.2(4) . . . . no C7 C8 C9 C10 1.1(6) . . . . no C8 C9 C10 C11 -0.9(6) . . . . no C8 C9 C10 O1 179.5(4) . . . . no C9 C10 C11 C12 0.2(7) . . . . no O1 C10 C11 C12 179.9(4) . . . . no C10 C11 C12 C7 0.2(7) . . . . no C3 C15 C16 C17 -177.8(4) . . . . no C15 C16 C17 C22 -10.6(6) . . . . no C15 C16 C17 C18 168.4(4) . . . . no C18 C17 C22 C21 -0.9(6) . . . . no C22 C17 C18 C19 2.1(6) . . . . no C16 C17 C22 C21 178.1(4) . . . . no C16 C17 C18 C19 -176.9(4) . . . . no C17 C18 C19 C20 -1.9(6) . . . . no C18 C19 C20 C21 0.4(6) . . . . no C18 C19 C20 N3 178.8(4) . . . . no N3 C20 C21 C22 -177.6(3) . . . . no C19 C20 C21 C22 0.8(6) . . . . no C20 C21 C22 C17 -0.5(6) . . . . no C28 C23 C24 C25 -0.4(7) . . . . no N3 C23 C24 C25 179.8(4) . . . . no C24 C23 C28 C27 1.3(7) . . . . no N3 C23 C28 C27 -178.9(4) . . . . no C23 C24 C25 C26 -1.7(8) . . . . no C24 C25 C26 C27 2.7(9) . . . . no C25 C26 C27 C28 -1.7(9) . . . . no C26 C27 C28 C23 -0.3(8) . . . . no C30 C29 C34 C33 -0.9(7) . . . . no C34 C29 C30 C31 1.8(7) . . . . no N3 C29 C34 C33 178.8(4) . . . . no N3 C29 C30 C31 -178.0(5) . . . . no C29 C30 C31 C32 -1.3(9) . . . . no C30 C31 C32 C33 -0.1(9) . . . . no C31 C32 C33 C34 0.9(9) . . . . no C32 C33 C34 C29 -0.4(7) . . . . no N1 C35 C36 C37 -58.2(6) . . . . no C35 C36 C37 C38 55.1(6) . . . . no C36 C37 C38 C39 -53.9(6) . . . . no C37 C38 C39 N1 57.3(5) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H11 2.6100 . 2_647 no N2 C12 3.428(6) . 2_557 no N2 H15 2.8900 . . no N2 H39A 2.8900 . . no N2 H13A 2.6500 . 1_465 no N2 H12 2.5700 . 2_557 no C1 C8 3.479(6) . 2_657 no C2 C9 3.485(6) . 2_657 no C2 C15 3.389(6) . 2_557 no C2 C8 3.495(6) . 2_657 no C3 C15 3.510(6) . 2_557 no C3 C3 3.461(6) . 2_557 no C3 C9 3.524(6) . 2_657 no C8 C1 3.479(6) . 2_657 no C8 C2 3.495(6) . 2_657 no C9 C3 3.524(6) . 2_657 no C9 C2 3.485(6) . 2_657 no C12 N2 3.428(6) . 2_557 no C14 C39 3.055(6) . . no C15 C3 3.510(6) . 2_557 no C15 C2 3.389(6) . 2_557 no C19 C34 3.201(6) . . no C21 C28 3.286(6) . . no C24 C30 3.221(7) . . no C28 C21 3.286(6) . . no C30 C24 3.221(7) . . no C33 C34 3.546(7) . 2_456 no C34 C33 3.546(7) . 2_456 no C34 C19 3.201(6) . . no C39 C14 3.055(6) . . no C2 H12 2.7200 . . no C2 H16 2.7000 . . no C3 H9 3.0600 . 2_657 no C4 H13C 2.9300 . 2_657 no C4 H39A 2.7000 . . no C6 H35A 2.9000 . . no C6 H35B 2.6900 . . no C6 H8 2.7200 . . no C8 H6 2.7200 . . no C8 H32 3.0700 . 1_656 no C9 H13C 2.7800 . . no C9 H13B 2.7600 . . no C12 H2 2.7200 . . no C13 H9 2.5500 . . no C14 H12 3.0800 . 2_557 no C14 H13C 2.8800 . 2_657 no C14 H15 2.4700 . . no C14 H39A 2.4800 . . no C15 H22 2.7700 . . no C16 H2 2.7300 . . no C17 H27 2.9800 . 2_566 no C18 H27 3.0300 . 2_566 no C18 H35B 3.0200 . 2_557 no C19 H34 2.9000 . . no C19 H19 3.0600 . 2_556 no C20 H28 2.7400 . . no C20 H34 2.6600 . . no C22 H15 2.7100 . . no C23 H21 2.7400 . . no C23 H30 2.6900 . . no C24 H13B 3.0800 . 1_464 no C24 H30 2.9500 . . no C25 H13B 2.7900 . 1_464 no C26 H13B 2.8800 . 1_464 no C29 H19 2.8100 . . no C29 H24 2.8300 . . no C30 H24 3.0400 . . no C33 H26 3.0400 . 1_545 no C34 H19 3.0100 . . no C35 H6 2.5400 . . no H2 C12 2.7200 . . no H2 C16 2.7300 . . no H2 H12 2.2700 . . no H2 H16 2.1600 . . no H6 C8 2.7200 . . no H6 C35 2.5400 . . no H6 H8 2.2600 . . no H6 H35A 2.3900 . . no H6 H35B 2.2900 . . no H8 C6 2.7200 . . no H8 H6 2.2600 . . no H8 H32 2.3300 . 1_656 no H9 C13 2.5500 . . no H9 H13B 2.3200 . . no H9 H13C 2.3700 . . no H9 C3 3.0600 . 2_657 no H11 O1 2.6100 . 2_647 no H12 C2 2.7200 . . no H12 H2 2.2700 . . no H12 N2 2.5700 . 2_557 no H12 C14 3.0800 . 2_557 no H13A N2 2.6500 . 1_645 no H13A H30 2.5200 . 1_646 no H13B C9 2.7600 . . no H13B C24 3.0800 . 1_646 no H13B C25 2.7900 . 1_646 no H13B C26 2.8800 . 1_646 no H13B H9 2.3200 . . no H13C C9 2.7800 . . no H13C H9 2.3700 . . no H13C C4 2.9300 . 2_657 no H13C C14 2.8800 . 2_657 no H15 N2 2.8900 . . no H15 C14 2.4700 . . no H15 C22 2.7100 . . no H15 H22 2.2100 . . no H16 C2 2.7000 . . no H16 H2 2.1600 . . no H16 H18 2.4100 . . no H18 H16 2.4100 . . no H19 C29 2.8100 . . no H19 C34 3.0100 . . no H19 C19 3.0600 . 2_556 no H19 H19 2.3900 . 2_556 no H21 C23 2.7400 . . no H22 C15 2.7700 . . no H22 H15 2.2100 . . no H24 C29 2.8300 . . no H24 C30 3.0400 . . no H26 C33 3.0400 . 1_565 no H26 H33 2.5300 . 1_565 no H27 C17 2.9800 . 2_566 no H27 C18 3.0300 . 2_566 no H28 C20 2.7400 . . no H30 C23 2.6900 . . no H30 C24 2.9500 . . no H30 H13A 2.5200 . 1_464 no H32 C8 3.0700 . 1_454 no H32 H8 2.3300 . 1_454 no H33 H26 2.5300 . 1_545 no H34 C19 2.9000 . . no H34 C20 2.6600 . . no H35A C6 2.9000 . . no H35A H6 2.3900 . . no H35A H37A 2.5900 . . no H35A H39B 2.4100 . . no H35B C6 2.6900 . . no H35B H6 2.2900 . . no H35B C18 3.0200 . 2_557 no H36A H38B 2.5700 . . no H37A H35A 2.5900 . . no H37A H39B 2.5800 . . no H38B H36A 2.5700 . . no H39A N2 2.8900 . . no H39A C4 2.7000 . . no H39A C14 2.4800 . . no H39B H35A 2.4100 . . no H39B H37A 2.5800 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C12 H12 N2 0.9300 2.5700 3.428(6) 154.00 2_557 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END