############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section E. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section E, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'PLATON option' _journal_date_recd_electronic 2013-02-25 _journal_date_accepted 2013-03-05 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2013 _journal_volume 69 _journal_issue 4 _journal_page_first o527 _journal_page_last o528 _journal_paper_category QO _journal_paper_doi 10.1107/S1600536813006326 _journal_coeditor_code SJ5302 _publ_contact_author_name ; Shaaban Kamel Mohamed ; _publ_contact_author_address ; Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt ; _publ_contact_author_email 'shaabankamel@yahoo.com, akkurt@erciyes.edu.tr' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;\ 4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-\ dimethylaniline ; loop_ _publ_author_name _publ_author_address 'Mehmet Akkurt' ; Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey ; 'Frank R. Fronczek' ; Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803-1804, USA ; 'Shaaban K. Mohamed' ; Chemistry Department, Faculty of Science, Minia University, El-Minia, Egypt Chemistry and Environmental Division, Manchester Metropolitan University, Manchester M1 5GD, England ; 'Avtandil H. Talybov' ; Manedaliev Institute of Petrochemical Processes, National Academy of Sciences of Azerbaijan, Baku, Azerbaijan ; 'Adel A. E. Marzouk' ; Manedaliev Institute of Petrochemical Processes, National Academy of Sciences of Azerbaijan, Baku, Azerbaijan Pharmaceutical Chemistry Department, Faculty of Pharmacy, Al Azhar University, Egypt ; 'Antar A. Abdelhamid' ; Chemistry and Environmental Division, Manchester Metropolitan University, Manchester M1 5GD, England ; data_I _chemical_name_systematic ;\ 4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-\ dimethylaniline ; _chemical_name_common ? _chemical_formula_moiety 'C26 H25 N3' _chemical_formula_sum 'C26 H25 N3' _chemical_formula_structural ? _chemical_formula_iupac 'C26 H25 N3' _chemical_formula_weight 379.49 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.4259(7) _cell_length_b 10.2028(7) _cell_length_c 44.721(3) _cell_angle_alpha 94.711(2) _cell_angle_beta 94.096(2) _cell_angle_gamma 107.359(2) _cell_volume 4070.2(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9806 _cell_measurement_theta_min 4.57 _cell_measurement_theta_max 67.50 _cell_measurement_temperature 90.0(5) _cell_special_details ; ; _exptl_crystal_description 'fragment' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_min 0.170 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 0.565 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2004)' _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_T_max 0.910 _exptl_special_details ; ; _diffrn_ambient_temperature 90.0(5) _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_source 'I\mS microfocus' _diffrn_radiation_monochromator 'QUAZAR multilayer optics' _diffrn_measurement_device_type 'Bruker Kappa APEXII DUO' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26145 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_sigmaI/netI 0.0543 _diffrn_reflns_theta_min 4.57 _diffrn_reflns_theta_max 68.13 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.919 _diffrn_measured_fraction_theta_full 0.893 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -53 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_reduction_process ; ; _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _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^ > \s(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. ; _reflns_number_total 13651 _reflns_number_gt 13253 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_gt 0.1169 _refine_ls_wR_factor_ref 0.1179 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.024 _refine_ls_number_reflns 13651 _refine_ls_number_parameters 1054 _refine_ls_number_restraints 72 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.1958P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.288 _refine_diff_density_min -0.285 _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 ' 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 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.2373(2) 0.0763(2) 0.11871(4) 0.0225(5) Uani d . 1.000 . . N N2 0.2148(2) -0.1476(2) 0.10855(4) 0.0214(5) Uani d . 1.000 . . N N3 0.2954(2) -0.0143(2) -0.02847(4) 0.0318(6) Uani d . 1.000 . . C C1 0.2128(2) 0.0195(3) 0.14483(5) 0.0218(6) Uani d . 1.000 . . C C2 0.2006(2) -0.1205(2) 0.13908(5) 0.0188(6) Uani d . 1.000 . . C C3 0.2368(2) -0.0300(2) 0.09676(5) 0.0212(6) Uani d . 1.000 . . C C4 0.2551(2) -0.0165(2) 0.06473(5) 0.0229(6) Uani d . 1.000 . . C C5 0.3112(2) -0.1115(2) 0.04883(4) 0.0255(6) Uani d . 1.000 . . C C6 0.3242(2) -0.1122(2) 0.01854(5) 0.0275(6) Uani d . 1.000 . . C C7 0.2839(2) -0.0157(2) 0.00186(5) 0.0272(6) Uani d . 1.000 . . C C8 0.2299(3) 0.0816(2) 0.01796(5) 0.0305(7) Uani d . 1.000 . . C C9 0.2160(3) 0.0794(2) 0.04828(5) 0.0294(7) Uani d . 1.000 . . C C10 0.3390(3) -0.1217(2) -0.04546(5) 0.0338(7) Uani d . 1.000 . . C C11 0.2454(4) 0.0836(3) -0.04489(5) 0.0426(9) Uani d . 1.000 . . C C12 0.2655(3) 0.2194(3) 0.11544(5) 0.0293(7) Uani d U 1.000 . . C C13 0.1396(3) 0.2691(3) 0.11371(5) 0.0326(7) Uani d U 1.000 . . C C14 -0.0106(3) 0.1854(4) 0.11112(7) 0.0455(10) Uani d U 1.000 . . C C15 0.1976(3) 0.0965(3) 0.17334(5) 0.0204(7) Uani d . 1.000 . . C C16 0.3228(3) 0.1963(3) 0.18926(6) 0.0266(7) Uani d . 1.000 . . C C17 0.3100(3) 0.2654(3) 0.21664(6) 0.0342(8) Uani d . 1.000 . . C C18 0.1747(3) 0.2333(3) 0.22898(5) 0.0271(7) Uani d . 1.000 . . C C19 0.0506(3) 0.1338(3) 0.21314(6) 0.0301(7) Uani d . 1.000 . . C C20 0.0635(3) 0.0657(3) 0.18609(6) 0.0271(7) Uani d . 1.000 . . C C21 0.1826(2) -0.2274(3) 0.15890(5) 0.0235(7) Uani d . 1.000 . . C C22 0.2333(3) -0.1946(3) 0.19014(6) 0.0245(7) Uani d . 1.000 . . C C23 0.2137(2) -0.2950(3) 0.20945(5) 0.0241(6) Uani d . 1.000 . . C C24 0.1430(3) -0.4351(3) 0.19829(6) 0.0289(7) Uani d . 1.000 . . C C25 0.0963(3) -0.4674(3) 0.16783(6) 0.0247(6) Uani d . 1.000 . . C C26 0.1177(3) -0.3648(3) 0.14864(5) 0.0242(6) Uani d . 1.000 . . N N4 0.7512(2) 0.6001(2) 0.12200(4) 0.0209(5) Uani d . 1.000 . . N N5 0.7198(2) 0.3771(2) 0.10856(4) 0.0233(6) Uani d . 1.000 . . N N6 0.8391(2) 0.60149(19) -0.02239(4) 0.0297(6) Uani d . 1.000 . . C C27 0.7197(2) 0.5349(3) 0.14697(5) 0.0217(6) Uani d . 1.000 . . C C28 0.7030(2) 0.3949(3) 0.13924(5) 0.0214(7) Uani d . 1.000 . . C C29 0.7482(3) 0.4988(3) 0.09882(5) 0.0242(7) Uani d . 1.000 . . C C30 0.7712(3) 0.5301(2) 0.06782(5) 0.0253(7) Uani d . 1.000 . . C C31 0.6640(2) 0.4604(2) 0.04421(4) 0.0236(6) Uani d . 1.000 . . C C32 0.6854(2) 0.4832(2) 0.01452(4) 0.0245(6) Uani d . 1.000 . . C C33 0.8168(2) 0.5775(2) 0.00714(4) 0.0242(6) Uani d . 1.000 . . C C34 0.9247(2) 0.6485(2) 0.03105(4) 0.0256(6) Uani d . 1.000 . . C C35 0.9023(2) 0.6255(2) 0.06057(4) 0.0246(6) Uani d . 1.000 . . C C36 0.7416(3) 0.5088(3) -0.04678(5) 0.0340(7) Uani d . 1.000 . . C C37 0.9868(2) 0.6789(2) -0.02920(5) 0.0319(7) Uani d . 1.000 . . C C38 0.7531(3) 0.7391(3) 0.11852(5) 0.0330(7) Uani d U 1.000 . . C C39 0.6072(5) 0.7582(3) 0.11284(7) 0.0582(13) Uani d U 1.000 . . C C40 0.4714(3) 0.6564(3) 0.11080(6) 0.0381(8) Uani d U 1.000 . . C C41 0.7057(3) 0.6071(3) 0.17633(5) 0.0215(7) Uani d . 1.000 . . C C42 0.8321(3) 0.7035(3) 0.19241(5) 0.0240(6) Uani d . 1.000 . . C C43 0.8207(3) 0.7712(3) 0.22014(5) 0.0296(7) Uani d . 1.000 . . C C44 0.6851(3) 0.7409(3) 0.23226(5) 0.0274(7) Uani d . 1.000 . . C C45 0.5594(3) 0.6443(3) 0.21616(6) 0.0319(8) Uani d . 1.000 . . C C46 0.5707(3) 0.5774(3) 0.18895(6) 0.0287(7) Uani d . 1.000 . . C C47 0.6799(3) 0.2826(3) 0.15742(5) 0.0244(7) Uani d . 1.000 . . C C48 0.7280(3) 0.3056(3) 0.18890(6) 0.0272(7) Uani d . 1.000 . . C C49 0.7047(3) 0.2001(3) 0.20674(6) 0.0301(8) Uani d . 1.000 . . C C50 0.6320(3) 0.0621(3) 0.19375(6) 0.0318(8) Uani d . 1.000 . . C C51 0.5880(3) 0.0386(3) 0.16323(6) 0.0294(7) Uani d . 1.000 . . C C52 0.6133(3) 0.1470(3) 0.14535(5) 0.0269(7) Uani d . 1.000 . . N N7 0.1237(2) 0.4775(2) 0.37921(4) 0.0237(6) Uani d . 1.000 . . N N8 0.1092(2) 0.2697(2) 0.39208(4) 0.0223(5) Uani d . 1.000 . . N N9 0.3624(2) 0.6246(2) 0.52295(4) 0.0296(6) Uani d . 1.000 . . C C53 0.0650(2) 0.3835(3) 0.35288(5) 0.0215(6) Uani d . 1.000 . . C C54 0.0609(2) 0.2603(3) 0.36195(5) 0.0210(6) Uani d . 1.000 . . C C55 0.1460(2) 0.4029(3) 0.40159(5) 0.0202(6) Uani d . 1.000 . . C C56 0.2035(2) 0.4637(2) 0.43285(5) 0.0215(6) Uani d . 1.000 . . C C57 0.1198(2) 0.4171(2) 0.45651(4) 0.0249(6) Uani d . 1.000 . . C C58 0.1709(2) 0.4695(2) 0.48622(4) 0.0250(6) Uani d . 1.000 . . C C59 0.3097(2) 0.5707(2) 0.49347(4) 0.0245(6) Uani d . 1.000 . . C C60 0.3935(2) 0.6186(2) 0.46961(4) 0.0261(6) Uani d . 1.000 . . C C61 0.3402(2) 0.5655(2) 0.43999(4) 0.0249(6) Uani d . 1.000 . . C C62 0.2913(3) 0.5566(3) 0.54715(5) 0.0357(8) Uani d . 1.000 . . C C63 0.5181(2) 0.7089(2) 0.52963(5) 0.0318(6) Uani d . 1.000 . . C C64 0.1307(3) 0.6229(3) 0.38245(5) 0.0285(7) Uani d U 1.000 . . C C65 -0.0166(3) 0.6434(3) 0.38863(6) 0.0370(8) Uani d U 1.000 . . C C66 -0.1441(4) 0.5484(4) 0.38728(8) 0.0576(11) Uani d U 1.000 . . C C67 0.0223(3) 0.4310(3) 0.32416(5) 0.0217(6) Uani d . 1.000 . . C C68 0.1276(3) 0.5165(3) 0.30879(6) 0.0273(7) Uani d . 1.000 . . C C69 0.0867(3) 0.5522(3) 0.28131(6) 0.0305(7) Uani d . 1.000 . . C C70 -0.0601(3) 0.5072(3) 0.26886(6) 0.0306(8) Uani d . 1.000 . . C C71 -0.1656(3) 0.4231(3) 0.28393(5) 0.0311(8) Uani d . 1.000 . . C C72 -0.1276(3) 0.3864(3) 0.31209(6) 0.0291(7) Uani d . 1.000 . . C C73 0.0208(2) 0.1250(3) 0.34245(5) 0.0218(6) Uani d . 1.000 . . C C74 0.0372(2) 0.1210(3) 0.31201(5) 0.0232(7) Uani d . 1.000 . . C C75 -0.0043(3) -0.0062(3) 0.29449(5) 0.0295(7) Uani d . 1.000 . . C C76 -0.0585(3) -0.1265(3) 0.30642(6) 0.0312(8) Uani d . 1.000 . . C C77 -0.0748(3) -0.1243(3) 0.33720(6) 0.0319(7) Uani d . 1.000 . . C C78 -0.0350(2) 0.0003(3) 0.35543(5) 0.0248(7) Uani d . 1.000 . . N N10 0.6152(2) 0.9552(2) 0.38150(4) 0.0214(5) Uani d . 1.000 . . N N11 0.6021(2) 0.7439(2) 0.39089(4) 0.0229(5) Uani d . 1.000 . . N N12 0.8247(2) 1.0142(2) 0.52795(4) 0.0344(6) Uani d . 1.000 . . C C79 0.5611(2) 0.8690(2) 0.35378(5) 0.0201(6) Uani d . 1.000 . . C C80 0.5576(2) 0.7430(3) 0.36100(5) 0.0229(7) Uani d . 1.000 . . C C81 0.6361(2) 0.8744(3) 0.40265(5) 0.0227(6) Uani d . 1.000 . . C C82 0.6905(2) 0.9192(3) 0.43469(5) 0.0255(7) Uani d . 1.000 . . C C83 0.7593(2) 0.8385(2) 0.45046(4) 0.0268(6) Uani d . 1.000 . . C C84 0.8034(2) 0.8686(2) 0.48108(5) 0.0282(6) Uani d . 1.000 . . C C85 0.7808(2) 0.9826(2) 0.49751(5) 0.0276(7) Uani d . 1.000 . . C C86 0.7106(3) 1.0622(3) 0.48165(5) 0.0299(7) Uani d . 1.000 . . C C87 0.6651(2) 1.0298(2) 0.45109(4) 0.0288(7) Uani d . 1.000 . . C C88 0.8852(3) 0.9236(3) 0.54479(5) 0.0352(7) Uani d . 1.000 . . C C89 0.7915(3) 1.1269(3) 0.54418(5) 0.0420(9) Uani d . 1.000 . . C C90 0.6479(3) 1.1060(3) 0.38405(5) 0.0273(7) Uani d U 1.000 . . C C91 0.5167(3) 1.1531(3) 0.38677(6) 0.0328(8) Uani d U 1.000 . . C C92 0.3790(4) 1.0781(3) 0.38664(8) 0.0510(10) Uani d U 1.000 . . C C93 0.5231(3) 0.9231(3) 0.32560(5) 0.0213(7) Uani d . 1.000 . . C C94 0.6311(3) 1.0059(3) 0.31025(6) 0.0298(7) Uani d . 1.000 . . C C95 0.5938(3) 1.0464(3) 0.28294(6) 0.0303(8) Uani d . 1.000 . . C C96 0.4471(3) 1.0081(3) 0.27067(5) 0.0292(7) Uani d . 1.000 . . C C97 0.3384(3) 0.9272(3) 0.28552(6) 0.0318(8) Uani d . 1.000 . . C C98 0.3734(3) 0.8861(3) 0.31346(6) 0.0296(7) Uani d . 1.000 . . C C99 0.5169(2) 0.6121(2) 0.34015(5) 0.0188(6) Uani d . 1.000 . . C C100 0.5338(2) 0.6144(3) 0.30981(5) 0.0223(7) Uani d . 1.000 . . C C101 0.4907(3) 0.4902(3) 0.29093(5) 0.0281(7) Uani d . 1.000 . . C C102 0.4342(3) 0.3672(3) 0.30169(5) 0.0259(7) Uani d . 1.000 . . C C103 0.4192(3) 0.3623(3) 0.33246(6) 0.0267(7) Uani d . 1.000 . . C C104 0.4601(2) 0.4842(3) 0.35182(5) 0.0220(6) Uani d . 1.000 . . H H5 0.34100 -0.17740 0.05940 0.0310 Uiso c R 1.000 . . H H6 0.36130 -0.17930 0.00860 0.0330 Uiso c R 1.000 . . H H8 0.20280 0.14970 0.00760 0.0370 Uiso c R 1.000 . . H H9 0.17830 0.14570 0.05840 0.0350 Uiso c R 1.000 . . H H10A 0.43510 -0.12560 -0.03630 0.0510 Uiso c R 1.000 . . H H10B 0.34860 -0.10060 -0.06640 0.0510 Uiso c R 1.000 . . H H10C 0.26280 -0.21110 -0.04520 0.0510 Uiso c R 1.000 . . H H11A 0.13810 0.06660 -0.04370 0.0640 Uiso c R 1.000 . . H H11B 0.26450 0.07240 -0.06610 0.0640 Uiso c R 1.000 . . H H11C 0.29980 0.17790 -0.03600 0.0640 Uiso c R 1.000 . . H H12A 0.33610 0.27320 0.13270 0.0350 Uiso c R 1.000 . . H H12B 0.31630 0.23900 0.09690 0.0350 Uiso c R 1.000 . . H H13 0.15820 0.36620 0.11440 0.0390 Uiso c R 1.000 . . H H14A -0.03380 0.08790 0.11040 0.0550 Uiso c R 1.000 . . H H14B -0.08870 0.22650 0.11010 0.0550 Uiso c R 1.000 . . H H16 0.41670 0.21670 0.18130 0.0320 Uiso c R 1.000 . . H H17 0.39440 0.33470 0.22690 0.0410 Uiso c R 1.000 . . H H18 0.16640 0.27830 0.24790 0.0330 Uiso c R 1.000 . . H H19 -0.04340 0.11310 0.22110 0.0360 Uiso c R 1.000 . . H H20 -0.02120 -0.00370 0.17600 0.0320 Uiso c R 1.000 . . H H22 0.28180 -0.10100 0.19780 0.0290 Uiso c R 1.000 . . H H23 0.24750 -0.27050 0.23030 0.0290 Uiso c R 1.000 . . H H24 0.12810 -0.50550 0.21140 0.0350 Uiso c R 1.000 . . H H25 0.04910 -0.56100 0.16000 0.0300 Uiso c R 1.000 . . H H26 0.08650 -0.39010 0.12770 0.0290 Uiso c R 1.000 . . H H31 0.57410 0.39570 0.04850 0.0280 Uiso c R 1.000 . . H H32 0.61000 0.43420 -0.00110 0.0290 Uiso c R 1.000 . . H H34 1.01460 0.71340 0.02680 0.0310 Uiso c R 1.000 . . H H35 0.97680 0.67520 0.07630 0.0290 Uiso c R 1.000 . . H H36A 0.63900 0.51130 -0.04550 0.0510 Uiso c R 1.000 . . H H36B 0.74500 0.41450 -0.04520 0.0510 Uiso c R 1.000 . . H H36C 0.77470 0.53780 -0.06610 0.0510 Uiso c R 1.000 . . H H37A 1.06000 0.63620 -0.02130 0.0480 Uiso c R 1.000 . . H H37B 1.01210 0.77430 -0.01980 0.0480 Uiso c R 1.000 . . H H37C 0.98820 0.67850 -0.05110 0.0480 Uiso c R 1.000 . . H H38A 0.81220 0.77090 0.10160 0.0400 Uiso c R 1.000 . . H H38B 0.80520 0.79890 0.13700 0.0400 Uiso c R 1.000 . . H H39 0.60530 0.84920 0.11030 0.0700 Uiso c R 1.000 . . H H40A 0.46780 0.56380 0.11320 0.0460 Uiso c R 1.000 . . H H40B 0.38140 0.67890 0.10700 0.0460 Uiso c R 1.000 . . H H42 0.92590 0.72280 0.18440 0.0290 Uiso c R 1.000 . . H H43 0.90620 0.83810 0.23070 0.0350 Uiso c R 1.000 . . H H44 0.67740 0.78530 0.25130 0.0330 Uiso c R 1.000 . . H H45 0.46540 0.62480 0.22410 0.0380 Uiso c R 1.000 . . H H46 0.48510 0.50990 0.17860 0.0340 Uiso c R 1.000 . . H H48 0.77780 0.39730 0.19780 0.0330 Uiso c R 1.000 . . H H49 0.73700 0.21880 0.22770 0.0360 Uiso c R 1.000 . . H H50 0.61410 -0.01230 0.20590 0.0380 Uiso c R 1.000 . . H H51 0.53970 -0.05320 0.15430 0.0350 Uiso c R 1.000 . . H H52 0.58390 0.12730 0.12430 0.0320 Uiso c R 1.000 . . H H57 0.02570 0.34800 0.45220 0.0300 Uiso c R 1.000 . . H H58 0.11100 0.43640 0.50180 0.0300 Uiso c R 1.000 . . H H60 0.48760 0.68790 0.47380 0.0310 Uiso c R 1.000 . . H H61 0.39850 0.59960 0.42420 0.0300 Uiso c R 1.000 . . H H62A 0.18290 0.53700 0.54340 0.0540 Uiso c R 1.000 . . H H62B 0.32760 0.61640 0.56620 0.0540 Uiso c R 1.000 . . H H62C 0.31470 0.46970 0.54850 0.0540 Uiso c R 1.000 . . H H63A 0.58310 0.65580 0.52280 0.0480 Uiso c R 1.000 . . H H63B 0.54040 0.73530 0.55140 0.0480 Uiso c R 1.000 . . H H63C 0.53560 0.79220 0.51920 0.0480 Uiso c R 1.000 . . H H64A 0.16220 0.66350 0.36370 0.0340 Uiso c R 1.000 . . H H64B 0.20720 0.67270 0.39920 0.0340 Uiso c R 1.000 . . H H65 -0.01580 0.73570 0.39410 0.0440 Uiso c R 1.000 . . H H66A -0.15090 0.45450 0.38190 0.0690 Uiso c R 1.000 . . H H66B -0.23090 0.57250 0.39160 0.0690 Uiso c R 1.000 . . H H68 0.22880 0.55090 0.31720 0.0330 Uiso c R 1.000 . . H H69 0.16080 0.60900 0.27060 0.0370 Uiso c R 1.000 . . H H70 -0.08730 0.53440 0.25000 0.0370 Uiso c R 1.000 . . H H71 -0.26630 0.38910 0.27510 0.0370 Uiso c R 1.000 . . H H72 -0.20240 0.33180 0.32290 0.0350 Uiso c R 1.000 . . H H74 0.07640 0.20410 0.30310 0.0280 Uiso c R 1.000 . . H H75 0.00570 -0.00840 0.27350 0.0350 Uiso c R 1.000 . . H H76 -0.08520 -0.21180 0.29400 0.0370 Uiso c R 1.000 . . H H77 -0.11330 -0.20850 0.34570 0.0380 Uiso c R 1.000 . . H H78 -0.04510 0.00180 0.37640 0.0300 Uiso c R 1.000 . . H H83 0.77620 0.76070 0.43990 0.0320 Uiso c R 1.000 . . H H84 0.84970 0.81120 0.49110 0.0340 Uiso c R 1.000 . . H H86 0.69360 1.14030 0.49210 0.0360 Uiso c R 1.000 . . H H87 0.61530 1.08480 0.44110 0.0350 Uiso c R 1.000 . . H H88A 0.80750 0.83520 0.54510 0.0530 Uiso c R 1.000 . . H H88B 0.91940 0.96690 0.56550 0.0530 Uiso c R 1.000 . . H H88C 0.96950 0.90780 0.53510 0.0530 Uiso c R 1.000 . . H H89A 0.84930 1.21410 0.53740 0.0630 Uiso c R 1.000 . . H H89B 0.81790 1.12790 0.56580 0.0630 Uiso c R 1.000 . . H H89C 0.68460 1.11560 0.54050 0.0630 Uiso c R 1.000 . . H H90A 0.72070 1.14710 0.40190 0.0330 Uiso c R 1.000 . . H H90B 0.69560 1.14080 0.36600 0.0330 Uiso c R 1.000 . . H H91 0.53470 1.25020 0.38890 0.0390 Uiso c R 1.000 . . H H92A 0.35400 0.98020 0.38460 0.0610 Uiso c R 1.000 . . H H92B 0.30290 1.12090 0.38860 0.0610 Uiso c R 1.000 . . H H94 0.73240 1.03530 0.31860 0.0360 Uiso c R 1.000 . . H H95 0.67000 1.10140 0.27240 0.0360 Uiso c R 1.000 . . H H96 0.42190 1.03790 0.25200 0.0350 Uiso c R 1.000 . . H H97 0.23770 0.89830 0.27680 0.0380 Uiso c R 1.000 . . H H98 0.29640 0.83350 0.32410 0.0360 Uiso c R 1.000 . . H H100 0.57430 0.69960 0.30180 0.0270 Uiso c R 1.000 . . H H101 0.50130 0.49230 0.27000 0.0340 Uiso c R 1.000 . . H H102 0.40480 0.28430 0.28840 0.0310 Uiso c R 1.000 . . H H103 0.38120 0.27590 0.34010 0.0320 Uiso c R 1.000 . . H H104 0.44990 0.48150 0.37280 0.0260 Uiso c R 1.000 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0297(9) 0.0220(10) 0.0152(9) 0.0078(8) 0.0023(7) -0.0011(7) N2 0.0254(9) 0.0224(10) 0.0146(9) 0.0060(7) -0.0025(7) 0.0006(7) N3 0.0525(12) 0.0296(11) 0.0173(9) 0.0165(9) 0.0086(8) 0.0059(7) C1 0.0192(10) 0.0244(12) 0.0164(10) -0.0001(8) -0.0005(8) -0.0015(9) C2 0.0192(9) 0.0185(11) 0.0163(10) 0.0047(8) -0.0038(8) -0.0028(8) C3 0.0246(10) 0.0189(11) 0.0174(10) 0.0045(8) 0.0000(8) -0.0030(8) C4 0.0302(11) 0.0175(11) 0.0165(10) 0.0015(9) 0.0015(8) -0.0008(8) C5 0.0342(11) 0.0202(11) 0.0212(10) 0.0064(9) 0.0030(8) 0.0046(8) C6 0.0360(11) 0.0237(11) 0.0239(10) 0.0101(9) 0.0067(8) 0.0016(8) C7 0.0378(12) 0.0229(11) 0.0191(10) 0.0063(9) 0.0039(8) 0.0027(8) C8 0.0453(13) 0.0260(12) 0.0221(10) 0.0133(10) 0.0022(9) 0.0056(9) C9 0.0426(12) 0.0274(12) 0.0210(10) 0.0150(10) 0.0043(8) 0.0017(8) C10 0.0466(13) 0.0324(13) 0.0215(10) 0.0104(10) 0.0086(9) -0.0002(9) C11 0.0782(19) 0.0390(15) 0.0173(11) 0.0249(14) 0.0102(11) 0.0102(10) C12 0.0465(13) 0.0252(13) 0.0139(10) 0.0094(10) 0.0014(9) -0.0030(9) C13 0.0487(14) 0.0265(12) 0.0244(11) 0.0132(11) 0.0101(10) 0.0018(10) C14 0.0493(16) 0.0563(19) 0.0388(14) 0.0272(14) 0.0028(12) 0.0098(13) C15 0.0245(11) 0.0201(12) 0.0164(11) 0.0059(9) 0.0028(8) 0.0035(9) C16 0.0280(11) 0.0229(12) 0.0243(11) 0.0021(10) 0.0049(10) -0.0042(10) C17 0.0342(13) 0.0316(14) 0.0292(13) 0.0003(11) 0.0058(10) -0.0055(11) C18 0.0419(13) 0.0228(13) 0.0178(11) 0.0118(10) 0.0068(10) -0.0019(9) C19 0.0240(11) 0.0404(15) 0.0273(12) 0.0113(10) 0.0067(9) 0.0032(11) C20 0.0214(11) 0.0301(14) 0.0265(12) 0.0057(10) -0.0014(9) -0.0033(10) C21 0.0196(10) 0.0296(13) 0.0200(11) 0.0060(9) 0.0044(9) -0.0001(10) C22 0.0209(10) 0.0261(13) 0.0268(12) 0.0081(9) 0.0030(9) 0.0004(10) C23 0.0242(10) 0.0283(13) 0.0171(10) 0.0053(9) 0.0006(8) -0.0017(9) C24 0.0339(12) 0.0322(14) 0.0257(12) 0.0143(10) 0.0113(9) 0.0086(10) C25 0.0289(11) 0.0193(11) 0.0238(11) 0.0047(9) 0.0048(9) -0.0019(9) C26 0.0244(10) 0.0292(13) 0.0174(10) 0.0064(9) 0.0024(8) 0.0008(9) N4 0.0239(9) 0.0236(10) 0.0115(8) 0.0040(7) 0.0007(6) -0.0067(7) N5 0.0238(9) 0.0281(11) 0.0154(9) 0.0058(8) -0.0032(7) -0.0005(8) N6 0.0399(10) 0.0293(11) 0.0184(9) 0.0081(8) 0.0044(7) 0.0029(7) C27 0.0176(9) 0.0212(11) 0.0190(11) -0.0035(8) -0.0008(8) -0.0006(9) C28 0.0188(10) 0.0263(13) 0.0165(11) 0.0058(9) -0.0028(8) -0.0036(9) C29 0.0234(10) 0.0271(13) 0.0195(11) 0.0053(9) 0.0018(8) -0.0025(9) C30 0.0314(11) 0.0295(13) 0.0185(10) 0.0148(10) 0.0031(8) 0.0017(9) C31 0.0237(10) 0.0252(12) 0.0210(10) 0.0067(8) 0.0026(7) -0.0001(8) C32 0.0288(10) 0.0257(12) 0.0200(10) 0.0113(9) -0.0012(8) -0.0005(8) C33 0.0352(11) 0.0220(11) 0.0184(10) 0.0137(9) 0.0013(8) 0.0019(8) C34 0.0303(10) 0.0244(11) 0.0221(10) 0.0076(9) 0.0042(8) 0.0035(8) C35 0.0279(10) 0.0242(11) 0.0201(10) 0.0068(9) 0.0002(8) 0.0003(8) C36 0.0475(13) 0.0376(14) 0.0164(10) 0.0133(11) 0.0016(9) -0.0003(10) C37 0.0407(12) 0.0378(13) 0.0208(10) 0.0153(10) 0.0079(8) 0.0077(9) C38 0.0486(14) 0.0254(13) 0.0159(11) -0.0018(11) 0.0066(10) -0.0031(9) C39 0.120(3) 0.0402(18) 0.0378(15) 0.048(2) 0.0445(18) 0.0177(14) C40 0.0389(13) 0.0507(16) 0.0309(12) 0.0208(12) 0.0067(10) 0.0096(11) C41 0.0218(10) 0.0236(13) 0.0187(11) 0.0055(9) 0.0041(8) 0.0037(9) C42 0.0229(10) 0.0252(12) 0.0211(11) 0.0047(9) 0.0015(9) -0.0019(9) C43 0.0294(12) 0.0312(14) 0.0217(11) 0.0021(10) 0.0015(9) -0.0053(10) C44 0.0421(13) 0.0274(14) 0.0151(10) 0.0142(11) 0.0055(9) 0.0000(9) C45 0.0241(11) 0.0461(17) 0.0294(13) 0.0135(11) 0.0087(10) 0.0101(12) C46 0.0202(11) 0.0377(15) 0.0248(11) 0.0050(10) -0.0008(9) 0.0021(11) C47 0.0211(10) 0.0322(14) 0.0190(11) 0.0064(9) 0.0046(9) 0.0020(10) C48 0.0234(11) 0.0278(14) 0.0291(13) 0.0070(10) 0.0019(10) 0.0001(11) C49 0.0304(12) 0.0344(15) 0.0233(12) 0.0069(10) 0.0035(10) 0.0019(10) C50 0.0359(13) 0.0326(14) 0.0288(12) 0.0111(11) 0.0103(10) 0.0066(11) C51 0.0321(11) 0.0207(12) 0.0321(13) 0.0036(10) 0.0076(10) -0.0020(10) C52 0.0279(11) 0.0295(13) 0.0212(11) 0.0059(10) 0.0044(9) -0.0002(10) N7 0.0221(9) 0.0240(11) 0.0218(9) 0.0046(7) 0.0005(7) -0.0043(8) N8 0.0198(8) 0.0265(11) 0.0194(9) 0.0058(7) -0.0020(7) 0.0033(8) N9 0.0359(10) 0.0323(11) 0.0196(9) 0.0114(8) -0.0024(7) -0.0016(7) C53 0.0187(10) 0.0305(13) 0.0143(10) 0.0074(9) -0.0009(8) -0.0007(9) C54 0.0177(9) 0.0247(12) 0.0154(10) 0.0012(8) -0.0023(8) -0.0041(9) C55 0.0177(9) 0.0241(12) 0.0183(10) 0.0066(8) 0.0007(8) 0.0002(8) C56 0.0213(10) 0.0232(12) 0.0201(10) 0.0073(9) 0.0007(8) 0.0016(8) C57 0.0266(10) 0.0276(12) 0.0224(10) 0.0120(9) 0.0013(8) 0.0004(8) C58 0.0266(10) 0.0324(13) 0.0199(10) 0.0141(9) 0.0043(8) 0.0040(8) C59 0.0289(10) 0.0279(12) 0.0197(10) 0.0150(9) -0.0016(8) -0.0013(8) C60 0.0239(10) 0.0276(12) 0.0259(10) 0.0081(8) -0.0003(8) 0.0003(8) C61 0.0268(10) 0.0274(11) 0.0213(10) 0.0097(9) 0.0023(8) 0.0026(8) C62 0.0414(13) 0.0406(15) 0.0234(11) 0.0123(11) -0.0006(9) -0.0021(11) C63 0.0341(11) 0.0342(12) 0.0252(10) 0.0122(10) -0.0070(8) -0.0052(9) C64 0.0381(12) 0.0194(12) 0.0223(11) 0.0025(10) -0.0042(9) 0.0003(9) C65 0.0562(17) 0.0307(14) 0.0274(12) 0.0247(13) -0.0144(11) -0.0050(10) C66 0.0446(16) 0.059(2) 0.074(2) 0.0350(15) -0.0091(15) -0.0248(17) C67 0.0268(11) 0.0241(12) 0.0151(10) 0.0098(9) 0.0005(8) 0.0004(9) C68 0.0250(11) 0.0280(13) 0.0237(11) 0.0019(10) -0.0035(9) 0.0017(10) C69 0.0374(13) 0.0276(13) 0.0220(11) 0.0028(11) 0.0015(10) 0.0061(10) C70 0.0399(13) 0.0336(15) 0.0205(11) 0.0168(11) -0.0031(10) -0.0009(10) C71 0.0293(12) 0.0454(16) 0.0188(11) 0.0145(11) -0.0058(9) 0.0006(11) C72 0.0247(11) 0.0410(15) 0.0180(11) 0.0057(11) -0.0003(9) 0.0017(10) C73 0.0171(9) 0.0217(12) 0.0254(11) 0.0052(8) -0.0013(9) 0.0009(10) C74 0.0238(11) 0.0257(13) 0.0157(10) 0.0018(9) 0.0020(8) -0.0015(10) C75 0.0314(12) 0.0326(14) 0.0222(12) 0.0092(10) 0.0016(9) -0.0067(10) C76 0.0302(12) 0.0224(13) 0.0359(14) 0.0051(10) -0.0031(10) -0.0088(10) C77 0.0269(11) 0.0302(14) 0.0350(13) 0.0056(10) -0.0066(10) 0.0042(11) C78 0.0222(10) 0.0309(13) 0.0201(11) 0.0071(9) -0.0033(8) 0.0044(9) N10 0.0244(9) 0.0181(10) 0.0192(9) 0.0040(7) 0.0019(7) -0.0023(7) N11 0.0211(8) 0.0265(11) 0.0187(9) 0.0049(7) -0.0019(7) 0.0018(8) N12 0.0454(11) 0.0376(12) 0.0196(9) 0.0154(9) -0.0072(8) -0.0016(8) C79 0.0201(10) 0.0221(12) 0.0154(10) 0.0051(9) -0.0015(8) -0.0054(9) C80 0.0163(9) 0.0294(14) 0.0184(11) 0.0020(9) -0.0002(8) -0.0023(10) C81 0.0208(10) 0.0299(13) 0.0164(10) 0.0076(9) 0.0017(8) -0.0017(9) C82 0.0241(10) 0.0307(14) 0.0202(10) 0.0080(9) -0.0014(8) -0.0017(9) C83 0.0308(11) 0.0273(12) 0.0213(10) 0.0086(9) -0.0003(8) 0.0002(8) C84 0.0315(11) 0.0260(12) 0.0255(10) 0.0084(9) -0.0058(8) 0.0024(8) C85 0.0289(11) 0.0314(13) 0.0192(10) 0.0062(9) -0.0024(8) 0.0002(9) C86 0.0413(13) 0.0289(13) 0.0208(10) 0.0152(10) -0.0014(9) -0.0022(9) C87 0.0382(12) 0.0300(13) 0.0198(10) 0.0138(10) -0.0013(8) 0.0022(8) C88 0.0421(13) 0.0365(14) 0.0233(11) 0.0097(11) -0.0091(9) 0.0020(9) C89 0.0631(17) 0.0432(16) 0.0205(11) 0.0209(14) -0.0049(10) -0.0017(10) C90 0.0384(12) 0.0193(12) 0.0208(11) 0.0062(10) -0.0042(9) -0.0008(9) C91 0.0500(14) 0.0241(13) 0.0255(12) 0.0179(11) -0.0108(10) -0.0028(10) C92 0.0503(17) 0.0341(16) 0.079(2) 0.0255(13) 0.0181(15) 0.0077(14) C93 0.0282(11) 0.0188(12) 0.0174(11) 0.0089(9) 0.0014(8) -0.0006(9) C94 0.0257(11) 0.0309(13) 0.0256(11) 0.0002(10) -0.0063(10) 0.0022(11) C95 0.0390(14) 0.0230(13) 0.0242(12) 0.0021(10) 0.0004(10) 0.0065(10) C96 0.0400(13) 0.0300(14) 0.0190(11) 0.0159(11) -0.0041(10) -0.0024(10) C97 0.0318(12) 0.0438(16) 0.0195(11) 0.0143(11) -0.0060(10) -0.0004(11) C98 0.0259(12) 0.0409(15) 0.0194(11) 0.0066(11) 0.0025(9) 0.0014(10) C99 0.0163(9) 0.0184(12) 0.0202(10) 0.0047(8) -0.0010(8) -0.0022(9) C100 0.0253(11) 0.0226(13) 0.0156(10) 0.0020(9) 0.0041(9) 0.0005(10) C101 0.0299(12) 0.0303(14) 0.0225(11) 0.0097(10) 0.0024(9) -0.0072(10) C102 0.0277(11) 0.0214(12) 0.0262(11) 0.0057(9) 0.0019(9) -0.0035(9) C103 0.0221(10) 0.0241(12) 0.0323(12) 0.0063(9) -0.0028(9) 0.0013(10) C104 0.0187(10) 0.0260(12) 0.0206(10) 0.0058(9) 0.0003(8) 0.0048(9) _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 e.s.d.'s 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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C1 . . 1.350(3) no N1 C3 . . 1.401(3) no N1 C12 . . 1.426(4) no N2 C2 . . 1.395(3) no N2 C3 . . 1.316(3) no N3 C7 . . 1.369(3) no N3 C10 . . 1.457(3) no N3 C11 . . 1.453(4) no N4 C27 . . 1.353(3) no N4 C29 . . 1.395(3) no N4 C38 . . 1.434(4) no N5 C29 . . 1.308(3) no N5 C28 . . 1.396(3) no N6 C33 . . 1.382(3) no N6 C36 . . 1.448(3) no N6 C37 . . 1.449(3) no N7 C53 . . 1.420(3) no N7 C64 . . 1.460(4) no N7 C55 . . 1.348(3) no N8 C55 . . 1.323(3) no N8 C54 . . 1.377(3) no N9 C59 . . 1.383(3) no N9 C62 . . 1.432(3) no N9 C63 . . 1.458(3) no N10 C81 . . 1.346(3) no N10 C90 . . 1.469(4) no N10 C79 . . 1.426(3) no N11 C81 . . 1.326(3) no N11 C80 . . 1.371(3) no N12 C88 . . 1.454(3) no N12 C85 . . 1.377(3) no N12 C89 . . 1.434(3) no C1 C2 . . 1.399(3) no C1 C15 . . 1.481(3) no C2 C21 . . 1.440(3) no C3 C4 . . 1.468(3) no C4 C5 . . 1.404(3) no C4 C9 . . 1.389(3) no C5 C6 . . 1.368(3) no C6 C7 . . 1.405(3) no C7 C8 . . 1.414(3) no C8 C9 . . 1.373(3) no C12 C13 . . 1.423(4) no C13 C14 . . 1.409(4) no C15 C16 . . 1.407(4) no C15 C20 . . 1.385(4) no C16 C17 . . 1.393(4) no C17 C18 . . 1.385(4) no C18 C19 . . 1.398(4) no C19 C20 . . 1.376(4) no C21 C22 . . 1.423(3) no C21 C26 . . 1.376(4) no C22 C23 . . 1.373(4) no C23 C24 . . 1.415(4) no C24 C25 . . 1.383(4) no C25 C26 . . 1.385(4) no C5 H5 . . 0.9500 no C6 H6 . . 0.9500 no C8 H8 . . 0.9500 no C9 H9 . . 0.9500 no C10 H10B . . 0.9800 no C10 H10A . . 0.9800 no C10 H10C . . 0.9800 no C11 H11C . . 0.9800 no C11 H11B . . 0.9800 no C11 H11A . . 0.9800 no C12 H12B . . 0.9900 no C12 H12A . . 0.9900 no C13 H13 . . 0.9500 no C14 H14B . . 0.9500 no C14 H14A . . 0.9500 no C16 H16 . . 0.9500 no C17 H17 . . 0.9500 no C18 H18 . . 0.9500 no C19 H19 . . 0.9500 no C20 H20 . . 0.9500 no C22 H22 . . 0.9500 no C23 H23 . . 0.9500 no C24 H24 . . 0.9500 no C25 H25 . . 0.9500 no C26 H26 . . 0.9500 no C27 C41 . . 1.486(3) no C27 C28 . . 1.401(4) no C28 C47 . . 1.432(4) no C29 C30 . . 1.465(3) no C30 C31 . . 1.392(3) no C30 C35 . . 1.404(3) no C31 C32 . . 1.385(3) no C32 C33 . . 1.403(3) no C33 C34 . . 1.407(3) no C34 C35 . . 1.380(3) no C38 C39 . . 1.453(6) no C39 C40 . . 1.378(5) no C41 C46 . . 1.389(4) no C41 C42 . . 1.402(4) no C42 C43 . . 1.396(3) no C43 C44 . . 1.383(4) no C44 C45 . . 1.399(4) no C45 C46 . . 1.372(4) no C47 C48 . . 1.426(3) no C47 C52 . . 1.382(4) no C48 C49 . . 1.367(4) no C49 C50 . . 1.422(4) no C50 C51 . . 1.378(4) no C51 C52 . . 1.391(4) no C31 H31 . . 0.9500 no C32 H32 . . 0.9500 no C34 H34 . . 0.9500 no C35 H35 . . 0.9500 no C36 H36A . . 0.9800 no C36 H36B . . 0.9800 no C36 H36C . . 0.9800 no C37 H37B . . 0.9800 no C37 H37C . . 0.9800 no C37 H37A . . 0.9800 no C38 H38B . . 0.9900 no C38 H38A . . 0.9900 no C39 H39 . . 0.9500 no C40 H40A . . 0.9500 no C40 H40B . . 0.9500 no C42 H42 . . 0.9500 no C43 H43 . . 0.9500 no C44 H44 . . 0.9500 no C45 H45 . . 0.9500 no C46 H46 . . 0.9500 no C48 H48 . . 0.9500 no C49 H49 . . 0.9500 no C50 H50 . . 0.9500 no C51 H51 . . 0.9500 no C52 H52 . . 0.9500 no C53 C67 . . 1.480(3) no C53 C54 . . 1.343(4) no C54 C73 . . 1.501(4) no C55 C56 . . 1.477(3) no C56 C57 . . 1.395(3) no C56 C61 . . 1.389(3) no C57 C58 . . 1.386(3) no C58 C59 . . 1.400(3) no C59 C60 . . 1.406(3) no C60 C61 . . 1.388(3) no C64 C65 . . 1.506(4) no C65 C66 . . 1.293(5) no C67 C72 . . 1.401(4) no C67 C68 . . 1.378(4) no C68 C69 . . 1.372(4) no C69 C70 . . 1.380(4) no C70 C71 . . 1.364(4) no C71 C72 . . 1.396(4) no C73 C74 . . 1.380(3) no C73 C78 . . 1.414(4) no C74 C75 . . 1.392(4) no C75 C76 . . 1.351(4) no C76 C77 . . 1.395(4) no C77 C78 . . 1.387(4) no C57 H57 . . 0.9500 no C58 H58 . . 0.9500 no C60 H60 . . 0.9500 no C61 H61 . . 0.9500 no C62 H62B . . 0.9800 no C62 H62C . . 0.9800 no C62 H62A . . 0.9800 no C63 H63B . . 0.9800 no C63 H63C . . 0.9800 no C63 H63A . . 0.9800 no C64 H64A . . 0.9900 no C64 H64B . . 0.9900 no C65 H65 . . 0.9500 no C66 H66A . . 0.9500 no C66 H66B . . 0.9500 no C68 H68 . . 0.9500 no C69 H69 . . 0.9500 no C70 H70 . . 0.9500 no C71 H71 . . 0.9500 no C72 H72 . . 0.9500 no C74 H74 . . 0.9500 no C75 H75 . . 0.9500 no C76 H76 . . 0.9500 no C77 H77 . . 0.9500 no C78 H78 . . 0.9500 no C79 C80 . . 1.343(3) no C79 C93 . . 1.480(3) no C80 C99 . . 1.496(3) no C81 C82 . . 1.474(3) no C82 C83 . . 1.395(3) no C82 C87 . . 1.385(3) no C83 C84 . . 1.384(3) no C84 C85 . . 1.403(3) no C85 C86 . . 1.396(3) no C86 C87 . . 1.385(3) no C90 C91 . . 1.463(4) no C91 C92 . . 1.295(5) no C93 C94 . . 1.380(4) no C93 C98 . . 1.403(4) no C94 C95 . . 1.376(4) no C95 C96 . . 1.378(4) no C96 C97 . . 1.362(4) no C97 C98 . . 1.399(4) no C99 C100 . . 1.379(3) no C99 C104 . . 1.413(3) no C100 C101 . . 1.397(4) no C101 C102 . . 1.352(4) no C102 C103 . . 1.397(4) no C103 C104 . . 1.391(4) no C83 H83 . . 0.9500 no C84 H84 . . 0.9500 no C86 H86 . . 0.9500 no C87 H87 . . 0.9500 no C88 H88A . . 0.9800 no C88 H88B . . 0.9800 no C88 H88C . . 0.9800 no C89 H89A . . 0.9800 no C89 H89B . . 0.9800 no C89 H89C . . 0.9800 no C90 H90A . . 0.9900 no C90 H90B . . 0.9900 no C91 H91 . . 0.9500 no C92 H92A . . 0.9500 no C92 H92B . . 0.9500 no C94 H94 . . 0.9500 no C95 H95 . . 0.9500 no C96 H96 . . 0.9500 no C97 H97 . . 0.9500 no C98 H98 . . 0.9500 no C100 H100 . . 0.9500 no C101 H101 . . 0.9500 no C102 H102 . . 0.9500 no C103 H103 . . 0.9500 no C104 H104 . . 0.9500 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 N1 C3 . . . 106.94(19) no C1 N1 C12 . . . 125.0(2) no C3 N1 C12 . . . 128.02(18) no C2 N2 C3 . . . 106.88(18) no C7 N3 C10 . . . 120.67(18) no C7 N3 C11 . . . 120.21(19) no C10 N3 C11 . . . 118.63(18) no C27 N4 C38 . . . 125.9(2) no C29 N4 C38 . . . 126.10(19) no C27 N4 C29 . . . 106.6(2) no C28 N5 C29 . . . 107.0(2) no C36 N6 C37 . . . 116.90(18) no C33 N6 C37 . . . 118.80(18) no C33 N6 C36 . . . 119.69(19) no C53 N7 C55 . . . 107.3(2) no C53 N7 C64 . . . 125.36(19) no C55 N7 C64 . . . 126.43(19) no C54 N8 C55 . . . 104.8(2) no C62 N9 C63 . . . 116.75(19) no C59 N9 C63 . . . 118.84(18) no C59 N9 C62 . . . 119.53(19) no C79 N10 C81 . . . 107.76(19) no C81 N10 C90 . . . 129.2(2) no C79 N10 C90 . . . 122.98(18) no C80 N11 C81 . . . 105.6(2) no C88 N12 C89 . . . 118.82(18) no C85 N12 C89 . . . 119.71(19) no C85 N12 C88 . . . 120.90(19) no N1 C1 C2 . . . 107.4(2) no N1 C1 C15 . . . 123.9(2) no C2 C1 C15 . . . 128.7(2) no N2 C2 C21 . . . 120.82(19) no C1 C2 C21 . . . 131.1(2) no N2 C2 C1 . . . 108.02(18) no N2 C3 C4 . . . 123.32(19) no N1 C3 N2 . . . 110.71(19) no N1 C3 C4 . . . 125.96(18) no C3 C4 C5 . . . 117.81(18) no C5 C4 C9 . . . 116.6(2) no C3 C4 C9 . . . 125.53(19) no C4 C5 C6 . . . 122.09(18) no C5 C6 C7 . . . 121.31(19) no N3 C7 C8 . . . 120.84(19) no C6 C7 C8 . . . 116.6(2) no N3 C7 C6 . . . 122.52(19) no C7 C8 C9 . . . 121.1(2) no C4 C9 C8 . . . 122.2(2) no N1 C12 C13 . . . 116.9(2) no C12 C13 C14 . . . 125.0(3) no C16 C15 C20 . . . 118.3(2) no C1 C15 C16 . . . 120.4(2) no C1 C15 C20 . . . 121.2(2) no C15 C16 C17 . . . 120.5(3) no C16 C17 C18 . . . 120.3(3) no C17 C18 C19 . . . 119.1(2) no C18 C19 C20 . . . 120.6(3) no C15 C20 C19 . . . 121.3(3) no C22 C21 C26 . . . 117.1(2) no C2 C21 C22 . . . 120.9(2) no C2 C21 C26 . . . 122.0(2) no C21 C22 C23 . . . 121.6(3) no C22 C23 C24 . . . 119.9(2) no C23 C24 C25 . . . 118.6(3) no C24 C25 C26 . . . 120.7(3) no C21 C26 C25 . . . 122.1(2) no C4 C5 H5 . . . 119.00 no C6 C5 H5 . . . 119.00 no C7 C6 H6 . . . 119.00 no C5 C6 H6 . . . 119.00 no C9 C8 H8 . . . 119.00 no C7 C8 H8 . . . 119.00 no C4 C9 H9 . . . 119.00 no C8 C9 H9 . . . 119.00 no H10B C10 H10C . . . 109.00 no H10A C10 H10C . . . 109.00 no N3 C10 H10C . . . 110.00 no H10A C10 H10B . . . 109.00 no N3 C10 H10A . . . 110.00 no N3 C10 H10B . . . 109.00 no N3 C11 H11B . . . 110.00 no N3 C11 H11C . . . 110.00 no N3 C11 H11A . . . 109.00 no H11B C11 H11C . . . 109.00 no H11A C11 H11B . . . 109.00 no H11A C11 H11C . . . 109.00 no N1 C12 H12A . . . 108.00 no C13 C12 H12A . . . 108.00 no H12A C12 H12B . . . 107.00 no N1 C12 H12B . . . 108.00 no C13 C12 H12B . . . 108.00 no C12 C13 H13 . . . 118.00 no C14 C13 H13 . . . 117.00 no C13 C14 H14A . . . 120.00 no H14A C14 H14B . . . 120.00 no C13 C14 H14B . . . 120.00 no C17 C16 H16 . . . 120.00 no C15 C16 H16 . . . 120.00 no C16 C17 H17 . . . 120.00 no C18 C17 H17 . . . 120.00 no C19 C18 H18 . . . 121.00 no C17 C18 H18 . . . 120.00 no C18 C19 H19 . . . 120.00 no C20 C19 H19 . . . 120.00 no C19 C20 H20 . . . 119.00 no C15 C20 H20 . . . 119.00 no C21 C22 H22 . . . 119.00 no C23 C22 H22 . . . 119.00 no C24 C23 H23 . . . 120.00 no C22 C23 H23 . . . 120.00 no C25 C24 H24 . . . 121.00 no C23 C24 H24 . . . 121.00 no C24 C25 H25 . . . 120.00 no C26 C25 H25 . . . 120.00 no C21 C26 H26 . . . 119.00 no C25 C26 H26 . . . 119.00 no N4 C27 C28 . . . 107.5(2) no C28 C27 C41 . . . 129.4(2) no N4 C27 C41 . . . 123.1(2) no N5 C28 C47 . . . 121.6(2) no N5 C28 C27 . . . 107.6(2) no C27 C28 C47 . . . 130.8(2) no N4 C29 N5 . . . 111.2(2) no N5 C29 C30 . . . 126.5(2) no N4 C29 C30 . . . 122.4(2) no C29 C30 C31 . . . 120.1(2) no C31 C30 C35 . . . 117.68(19) no C29 C30 C35 . . . 122.2(2) no C30 C31 C32 . . . 121.51(19) no C31 C32 C33 . . . 121.02(17) no N6 C33 C34 . . . 121.07(18) no N6 C33 C32 . . . 121.52(17) no C32 C33 C34 . . . 117.40(16) no C33 C34 C35 . . . 121.21(18) no C30 C35 C34 . . . 121.18(18) no N4 C38 C39 . . . 115.3(2) no C38 C39 C40 . . . 126.0(3) no C42 C41 C46 . . . 118.8(2) no C27 C41 C42 . . . 119.8(2) no C27 C41 C46 . . . 121.4(2) no C41 C42 C43 . . . 120.3(3) no C42 C43 C44 . . . 120.1(3) no C43 C44 C45 . . . 119.4(2) no C44 C45 C46 . . . 120.6(3) no C41 C46 C45 . . . 120.9(3) no C28 C47 C48 . . . 121.3(2) no C48 C47 C52 . . . 116.8(2) no C28 C47 C52 . . . 122.0(2) no C47 C48 C49 . . . 122.2(3) no C48 C49 C50 . . . 119.6(2) no C49 C50 C51 . . . 118.6(3) no C50 C51 C52 . . . 121.1(3) no C47 C52 C51 . . . 121.7(2) no C32 C31 H31 . . . 119.00 no C30 C31 H31 . . . 119.00 no C31 C32 H32 . . . 120.00 no C33 C32 H32 . . . 119.00 no C33 C34 H34 . . . 119.00 no C35 C34 H34 . . . 119.00 no C30 C35 H35 . . . 119.00 no C34 C35 H35 . . . 119.00 no H36A C36 H36C . . . 110.00 no H36B C36 H36C . . . 109.00 no H36A C36 H36B . . . 109.00 no N6 C36 H36C . . . 109.00 no N6 C36 H36B . . . 110.00 no N6 C36 H36A . . . 109.00 no N6 C37 H37C . . . 109.00 no N6 C37 H37B . . . 109.00 no H37B C37 H37C . . . 110.00 no N6 C37 H37A . . . 109.00 no H37A C37 H37C . . . 109.00 no H37A C37 H37B . . . 109.00 no C39 C38 H38A . . . 108.00 no C39 C38 H38B . . . 108.00 no H38A C38 H38B . . . 107.00 no N4 C38 H38B . . . 109.00 no N4 C38 H38A . . . 108.00 no C40 C39 H39 . . . 117.00 no C38 C39 H39 . . . 117.00 no H40A C40 H40B . . . 120.00 no C39 C40 H40B . . . 120.00 no C39 C40 H40A . . . 120.00 no C41 C42 H42 . . . 120.00 no C43 C42 H42 . . . 120.00 no C42 C43 H43 . . . 120.00 no C44 C43 H43 . . . 120.00 no C43 C44 H44 . . . 120.00 no C45 C44 H44 . . . 120.00 no C46 C45 H45 . . . 120.00 no C44 C45 H45 . . . 120.00 no C41 C46 H46 . . . 120.00 no C45 C46 H46 . . . 120.00 no C49 C48 H48 . . . 119.00 no C47 C48 H48 . . . 119.00 no C50 C49 H49 . . . 120.00 no C48 C49 H49 . . . 120.00 no C49 C50 H50 . . . 121.00 no C51 C50 H50 . . . 121.00 no C50 C51 H51 . . . 119.00 no C52 C51 H51 . . . 120.00 no C47 C52 H52 . . . 119.00 no C51 C52 H52 . . . 119.00 no N7 C53 C67 . . . 121.4(2) no N7 C53 C54 . . . 103.77(19) no C54 C53 C67 . . . 134.8(2) no N8 C54 C53 . . . 112.5(2) no N8 C54 C73 . . . 120.7(2) no C53 C54 C73 . . . 126.7(2) no N7 C55 N8 . . . 111.7(2) no N7 C55 C56 . . . 123.6(2) no N8 C55 C56 . . . 124.7(2) no C57 C56 C61 . . . 117.76(19) no C55 C56 C57 . . . 119.61(18) no C55 C56 C61 . . . 122.63(19) no C56 C57 C58 . . . 121.48(18) no C57 C58 C59 . . . 120.79(17) no C58 C59 C60 . . . 117.75(16) no N9 C59 C58 . . . 121.66(17) no N9 C59 C60 . . . 120.58(18) no C59 C60 C61 . . . 120.66(18) no C56 C61 C60 . . . 121.55(18) no N7 C64 C65 . . . 112.6(2) no C64 C65 C66 . . . 126.7(3) no C53 C67 C68 . . . 121.3(3) no C53 C67 C72 . . . 119.5(2) no C68 C67 C72 . . . 119.3(2) no C67 C68 C69 . . . 120.2(3) no C68 C69 C70 . . . 121.2(3) no C69 C70 C71 . . . 119.2(3) no C70 C71 C72 . . . 120.9(3) no C67 C72 C71 . . . 119.2(3) no C54 C73 C78 . . . 119.6(2) no C54 C73 C74 . . . 120.8(2) no C74 C73 C78 . . . 119.7(2) no C73 C74 C75 . . . 119.2(3) no C74 C75 C76 . . . 122.1(2) no C75 C76 C77 . . . 119.5(3) no C76 C77 C78 . . . 120.3(3) no C73 C78 C77 . . . 119.3(2) no C56 C57 H57 . . . 119.00 no C58 C57 H57 . . . 119.00 no C57 C58 H58 . . . 120.00 no C59 C58 H58 . . . 120.00 no C59 C60 H60 . . . 120.00 no C61 C60 H60 . . . 120.00 no C56 C61 H61 . . . 119.00 no C60 C61 H61 . . . 119.00 no H62A C62 H62B . . . 109.00 no N9 C62 H62A . . . 110.00 no N9 C62 H62B . . . 110.00 no N9 C62 H62C . . . 110.00 no H62A C62 H62C . . . 109.00 no H62B C62 H62C . . . 109.00 no N9 C63 H63A . . . 109.00 no N9 C63 H63B . . . 110.00 no N9 C63 H63C . . . 110.00 no H63A C63 H63B . . . 109.00 no H63A C63 H63C . . . 110.00 no H63B C63 H63C . . . 109.00 no H64A C64 H64B . . . 108.00 no N7 C64 H64B . . . 109.00 no N7 C64 H64A . . . 109.00 no C65 C64 H64A . . . 109.00 no C65 C64 H64B . . . 109.00 no C64 C65 H65 . . . 117.00 no C66 C65 H65 . . . 117.00 no C65 C66 H66A . . . 120.00 no C65 C66 H66B . . . 120.00 no H66A C66 H66B . . . 120.00 no C67 C68 H68 . . . 120.00 no C69 C68 H68 . . . 120.00 no C68 C69 H69 . . . 119.00 no C70 C69 H69 . . . 119.00 no C69 C70 H70 . . . 120.00 no C71 C70 H70 . . . 120.00 no C72 C71 H71 . . . 120.00 no C70 C71 H71 . . . 119.00 no C67 C72 H72 . . . 120.00 no C71 C72 H72 . . . 120.00 no C75 C74 H74 . . . 120.00 no C73 C74 H74 . . . 120.00 no C74 C75 H75 . . . 119.00 no C76 C75 H75 . . . 119.00 no C75 C76 H76 . . . 120.00 no C77 C76 H76 . . . 120.00 no C76 C77 H77 . . . 120.00 no C78 C77 H77 . . . 120.00 no C73 C78 H78 . . . 120.00 no C77 C78 H78 . . . 120.00 no N10 C79 C80 . . . 103.42(19) no N10 C79 C93 . . . 122.61(19) no C80 C79 C93 . . . 134.0(2) no N11 C80 C79 . . . 112.4(2) no N11 C80 C99 . . . 120.5(2) no C79 C80 C99 . . . 127.1(2) no N10 C81 N11 . . . 110.79(19) no N10 C81 C82 . . . 126.7(2) no N11 C81 C82 . . . 122.5(2) no C81 C82 C83 . . . 118.6(2) no C81 C82 C87 . . . 124.0(2) no C83 C82 C87 . . . 117.17(19) no C82 C83 C84 . . . 121.75(19) no C83 C84 C85 . . . 120.99(19) no N12 C85 C84 . . . 121.65(19) no N12 C85 C86 . . . 121.4(2) no C84 C85 C86 . . . 117.0(2) no C85 C86 C87 . . . 121.5(2) no C82 C87 C86 . . . 121.6(2) no N10 C90 C91 . . . 114.3(2) no C90 C91 C92 . . . 127.7(3) no C79 C93 C94 . . . 122.0(2) no C79 C93 C98 . . . 119.4(2) no C94 C93 C98 . . . 118.6(2) no C93 C94 C95 . . . 120.8(3) no C94 C95 C96 . . . 120.7(3) no C95 C96 C97 . . . 119.5(2) no C96 C97 C98 . . . 120.8(3) no C93 C98 C97 . . . 119.5(3) no C80 C99 C100 . . . 121.1(2) no C80 C99 C104 . . . 119.3(2) no C100 C99 C104 . . . 119.6(2) no C99 C100 C101 . . . 119.4(2) no C100 C101 C102 . . . 121.7(2) no C101 C102 C103 . . . 119.9(2) no C102 C103 C104 . . . 119.9(3) no C99 C104 C103 . . . 119.6(2) no C82 C83 H83 . . . 119.00 no C84 C83 H83 . . . 119.00 no C83 C84 H84 . . . 119.00 no C85 C84 H84 . . . 120.00 no C85 C86 H86 . . . 119.00 no C87 C86 H86 . . . 119.00 no C82 C87 H87 . . . 119.00 no C86 C87 H87 . . . 119.00 no N12 C88 H88A . . . 109.00 no N12 C88 H88B . . . 109.00 no N12 C88 H88C . . . 109.00 no H88A C88 H88B . . . 110.00 no H88A C88 H88C . . . 109.00 no H88B C88 H88C . . . 109.00 no N12 C89 H89A . . . 110.00 no N12 C89 H89B . . . 109.00 no N12 C89 H89C . . . 110.00 no H89A C89 H89B . . . 109.00 no H89A C89 H89C . . . 110.00 no H89B C89 H89C . . . 109.00 no N10 C90 H90A . . . 109.00 no N10 C90 H90B . . . 109.00 no C91 C90 H90A . . . 109.00 no C91 C90 H90B . . . 109.00 no H90A C90 H90B . . . 108.00 no C90 C91 H91 . . . 116.00 no C92 C91 H91 . . . 116.00 no C91 C92 H92A . . . 120.00 no C91 C92 H92B . . . 120.00 no H92A C92 H92B . . . 120.00 no C93 C94 H94 . . . 120.00 no C95 C94 H94 . . . 120.00 no C94 C95 H95 . . . 120.00 no C96 C95 H95 . . . 120.00 no C95 C96 H96 . . . 120.00 no C97 C96 H96 . . . 120.00 no C96 C97 H97 . . . 120.00 no C98 C97 H97 . . . 120.00 no C93 C98 H98 . . . 120.00 no C97 C98 H98 . . . 120.00 no C99 C100 H100 . . . 120.00 no C101 C100 H100 . . . 120.00 no C100 C101 H101 . . . 119.00 no C102 C101 H101 . . . 119.00 no C101 C102 H102 . . . 120.00 no C103 C102 H102 . . . 120.00 no C102 C103 H103 . . . 120.00 no C104 C103 H103 . . . 120.00 no C99 C104 H104 . . . 120.00 no C103 C104 H104 . . . 120.00 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C3 N1 C1 C2 . . . . 1.3(2) no C12 N1 C1 C2 . . . . -175.8(2) no C3 N1 C1 C15 . . . . -176.8(2) no C12 N1 C1 C15 . . . . 6.1(4) no C12 N1 C3 N2 . . . . 176.3(2) no C1 N1 C3 C4 . . . . 178.2(2) no C12 N1 C3 C4 . . . . -4.8(4) no C1 N1 C12 C13 . . . . -79.2(3) no C3 N1 C12 C13 . . . . 104.3(3) no C1 N1 C3 N2 . . . . -0.7(2) no C2 N2 C3 N1 . . . . -0.2(2) no C3 N2 C2 C21 . . . . -176.94(19) no C2 N2 C3 C4 . . . . -179.15(19) no C3 N2 C2 C1 . . . . 1.0(2) no C10 N3 C7 C6 . . . . 5.2(3) no C11 N3 C7 C8 . . . . -2.9(3) no C11 N3 C7 C6 . . . . 177.0(2) no C10 N3 C7 C8 . . . . -174.8(2) no C29 N4 C38 C39 . . . . 86.9(3) no C27 N4 C29 N5 . . . . -1.3(3) no C38 N4 C29 N5 . . . . -168.4(2) no C27 N4 C38 C39 . . . . -77.9(3) no C29 N4 C27 C28 . . . . 2.1(3) no C38 N4 C27 C41 . . . . -10.1(4) no C38 N4 C27 C28 . . . . 169.3(2) no C29 N4 C27 C41 . . . . -177.2(2) no C38 N4 C29 C30 . . . . 10.3(4) no C27 N4 C29 C30 . . . . 177.4(2) no C29 N5 C28 C47 . . . . -176.1(2) no C28 N5 C29 C30 . . . . -178.7(3) no C28 N5 C29 N4 . . . . -0.1(3) no C29 N5 C28 C27 . . . . 1.4(3) no C37 N6 C33 C34 . . . . 12.6(3) no C36 N6 C33 C32 . . . . -13.1(3) no C37 N6 C33 C32 . . . . -168.29(18) no C36 N6 C33 C34 . . . . 167.8(2) no C53 N7 C55 N8 . . . . 0.9(3) no C64 N7 C53 C54 . . . . -170.8(2) no C53 N7 C64 C65 . . . . 79.6(3) no C64 N7 C55 N8 . . . . 170.2(2) no C55 N7 C53 C67 . . . . 177.8(2) no C64 N7 C55 C56 . . . . -9.4(4) no C55 N7 C64 C65 . . . . -87.9(3) no C55 N7 C53 C54 . . . . -1.4(2) no C53 N7 C55 C56 . . . . -178.68(19) no C64 N7 C53 C67 . . . . 8.3(3) no C55 N8 C54 C73 . . . . 174.9(2) no C54 N8 C55 C56 . . . . 179.6(2) no C55 N8 C54 C53 . . . . -0.9(3) no C54 N8 C55 N7 . . . . 0.0(2) no C62 N9 C59 C60 . . . . -167.6(2) no C62 N9 C59 C58 . . . . 13.8(3) no C63 N9 C59 C58 . . . . 168.25(18) no C63 N9 C59 C60 . . . . -13.1(3) no C81 N10 C90 C91 . . . . -102.2(3) no C79 N10 C81 C82 . . . . -179.8(2) no C81 N10 C79 C93 . . . . 178.9(2) no C90 N10 C79 C80 . . . . 175.5(2) no C79 N10 C90 C91 . . . . 81.9(3) no C90 N10 C81 C82 . . . . 3.8(4) no C90 N10 C79 C93 . . . . -4.4(3) no C90 N10 C81 N11 . . . . -175.6(2) no C79 N10 C81 N11 . . . . 0.8(2) no C81 N10 C79 C80 . . . . -1.2(2) no C80 N11 C81 C82 . . . . -179.5(2) no C80 N11 C81 N10 . . . . -0.1(2) no C81 N11 C80 C79 . . . . -0.7(3) no C81 N11 C80 C99 . . . . 177.25(19) no C89 N12 C85 C84 . . . . -176.4(2) no C88 N12 C85 C84 . . . . -5.2(3) no C89 N12 C85 C86 . . . . 3.1(3) no C88 N12 C85 C86 . . . . 174.3(2) no N1 C1 C2 C21 . . . . 176.2(2) no N1 C1 C15 C16 . . . . -71.0(3) no C2 C1 C15 C20 . . . . -64.1(4) no C15 C1 C2 N2 . . . . 176.6(2) no C15 C1 C2 C21 . . . . -5.8(4) no N1 C1 C15 C20 . . . . 113.6(3) no C2 C1 C15 C16 . . . . 111.3(3) no N1 C1 C2 N2 . . . . -1.4(2) no C1 C2 C21 C26 . . . . 154.8(3) no N2 C2 C21 C26 . . . . -27.8(3) no N2 C2 C21 C22 . . . . 151.5(2) no C1 C2 C21 C22 . . . . -25.9(4) no N1 C3 C4 C5 . . . . 154.8(2) no N2 C3 C4 C5 . . . . -26.5(3) no N2 C3 C4 C9 . . . . 150.8(2) no N1 C3 C4 C9 . . . . -28.0(3) no C5 C4 C9 C8 . . . . 0.5(3) no C3 C4 C5 C6 . . . . 176.21(19) no C3 C4 C9 C8 . . . . -176.8(2) no C9 C4 C5 C6 . . . . -1.3(3) no C4 C5 C6 C7 . . . . 1.0(3) no C5 C6 C7 C8 . . . . 0.1(3) no C5 C6 C7 N3 . . . . -179.8(2) no N3 C7 C8 C9 . . . . 179.0(2) no C6 C7 C8 C9 . . . . -1.0(3) no C7 C8 C9 C4 . . . . 0.6(4) no N1 C12 C13 C14 . . . . -8.5(3) no C1 C15 C16 C17 . . . . -177.7(3) no C16 C15 C20 C19 . . . . 2.2(4) no C1 C15 C20 C19 . . . . 177.7(3) no C20 C15 C16 C17 . . . . -2.2(4) no C15 C16 C17 C18 . . . . 2.1(4) no C16 C17 C18 C19 . . . . -1.9(4) no C17 C18 C19 C20 . . . . 1.9(4) no C18 C19 C20 C15 . . . . -2.1(4) no C2 C21 C26 C25 . . . . -178.1(2) no C2 C21 C22 C23 . . . . 178.4(2) no C26 C21 C22 C23 . . . . -2.2(4) no C22 C21 C26 C25 . . . . 2.6(4) no C21 C22 C23 C24 . . . . 0.7(4) no C22 C23 C24 C25 . . . . 0.6(4) no C23 C24 C25 C26 . . . . -0.2(4) no C24 C25 C26 C21 . . . . -1.4(5) no N4 C27 C28 C47 . . . . 175.0(2) no C41 C27 C28 N5 . . . . 177.1(2) no N4 C27 C41 C42 . . . . -67.6(3) no C41 C27 C28 C47 . . . . -5.7(4) no C28 C27 C41 C46 . . . . -64.2(4) no C28 C27 C41 C42 . . . . 113.2(3) no N4 C27 C28 N5 . . . . -2.2(2) no N4 C27 C41 C46 . . . . 115.0(3) no N5 C28 C47 C52 . . . . -27.2(4) no C27 C28 C47 C48 . . . . -25.5(4) no N5 C28 C47 C48 . . . . 151.4(3) no C27 C28 C47 C52 . . . . 155.9(3) no N4 C29 C30 C31 . . . . -123.9(3) no N5 C29 C30 C31 . . . . 54.5(4) no N4 C29 C30 C35 . . . . 58.7(4) no N5 C29 C30 C35 . . . . -122.8(3) no C31 C30 C35 C34 . . . . -0.6(3) no C29 C30 C31 C32 . . . . -177.1(2) no C35 C30 C31 C32 . . . . 0.4(3) no C29 C30 C35 C34 . . . . 176.8(2) no C30 C31 C32 C33 . . . . 0.2(3) no C31 C32 C33 N6 . . . . -179.73(19) no C31 C32 C33 C34 . . . . -0.6(3) no C32 C33 C34 C35 . . . . 0.4(3) no N6 C33 C34 C35 . . . . 179.53(19) no C33 C34 C35 C30 . . . . 0.2(3) no N4 C38 C39 C40 . . . . 0.4(4) no C46 C41 C42 C43 . . . . -2.0(4) no C42 C41 C46 C45 . . . . 2.2(4) no C27 C41 C46 C45 . . . . 179.7(3) no C27 C41 C42 C43 . . . . -179.5(3) no C41 C42 C43 C44 . . . . 1.6(4) no C42 C43 C44 C45 . . . . -1.4(4) no C43 C44 C45 C46 . . . . 1.6(4) no C44 C45 C46 C41 . . . . -2.1(4) no C48 C47 C52 C51 . . . . 2.9(4) no C52 C47 C48 C49 . . . . -2.5(4) no C28 C47 C52 C51 . . . . -178.5(3) no C28 C47 C48 C49 . . . . 178.8(3) no C47 C48 C49 C50 . . . . 0.8(5) no C48 C49 C50 C51 . . . . 0.6(4) no C49 C50 C51 C52 . . . . -0.2(4) no C50 C51 C52 C47 . . . . -1.6(5) no N7 C53 C67 C72 . . . . -115.6(3) no C54 C53 C67 C68 . . . . -115.7(3) no N7 C53 C67 C68 . . . . 65.5(3) no C67 C53 C54 C73 . . . . 6.9(4) no C67 C53 C54 N8 . . . . -177.5(3) no C54 C53 C67 C72 . . . . 63.3(4) no N7 C53 C54 N8 . . . . 1.4(2) no N7 C53 C54 C73 . . . . -174.2(2) no C53 C54 C73 C74 . . . . 24.4(3) no N8 C54 C73 C78 . . . . 29.5(3) no C53 C54 C73 C78 . . . . -155.3(2) no N8 C54 C73 C74 . . . . -150.8(2) no N7 C55 C56 C57 . . . . 122.8(2) no N8 C55 C56 C61 . . . . 122.4(2) no N7 C55 C56 C61 . . . . -58.1(3) no N8 C55 C56 C57 . . . . -56.7(3) no C55 C56 C57 C58 . . . . 178.8(2) no C55 C56 C61 C60 . . . . -178.4(2) no C61 C56 C57 C58 . . . . -0.4(3) no C57 C56 C61 C60 . . . . 0.7(3) no C56 C57 C58 C59 . . . . -0.6(3) no C57 C58 C59 C60 . . . . 1.1(3) no C57 C58 C59 N9 . . . . 179.77(19) no C58 C59 C60 C61 . . . . -0.7(3) no N9 C59 C60 C61 . . . . -179.43(19) no C59 C60 C61 C56 . . . . -0.2(3) no N7 C64 C65 C66 . . . . -9.6(4) no C53 C67 C68 C69 . . . . 176.0(3) no C53 C67 C72 C71 . . . . -175.3(3) no C68 C67 C72 C71 . . . . 3.7(4) no C72 C67 C68 C69 . . . . -3.0(4) no C67 C68 C69 C70 . . . . 1.9(4) no C68 C69 C70 C71 . . . . -1.5(4) no C69 C70 C71 C72 . . . . 2.3(4) no C70 C71 C72 C67 . . . . -3.4(4) no C74 C73 C78 C77 . . . . -1.1(3) no C54 C73 C78 C77 . . . . 178.7(2) no C54 C73 C74 C75 . . . . -178.6(2) no C78 C73 C74 C75 . . . . 1.2(3) no C73 C74 C75 C76 . . . . -0.9(4) no C74 C75 C76 C77 . . . . 0.5(4) no C75 C76 C77 C78 . . . . -0.3(4) no C76 C77 C78 C73 . . . . 0.6(4) no C80 C79 C93 C94 . . . . -109.7(3) no N10 C79 C93 C94 . . . . 70.2(3) no C93 C79 C80 C99 . . . . 3.3(4) no N10 C79 C93 C98 . . . . -111.8(3) no N10 C79 C80 C99 . . . . -176.6(2) no C93 C79 C80 N11 . . . . -178.9(2) no C80 C79 C93 C98 . . . . 68.3(4) no N10 C79 C80 N11 . . . . 1.2(2) no N11 C80 C99 C104 . . . . 28.1(3) no C79 C80 C99 C104 . . . . -154.3(2) no N11 C80 C99 C100 . . . . -152.0(2) no C79 C80 C99 C100 . . . . 25.7(3) no N10 C81 C82 C87 . . . . 30.9(4) no N10 C81 C82 C83 . . . . -155.6(2) no N11 C81 C82 C83 . . . . 23.8(3) no N11 C81 C82 C87 . . . . -149.8(2) no C81 C82 C87 C86 . . . . 175.8(2) no C83 C82 C87 C86 . . . . 2.2(3) no C87 C82 C83 C84 . . . . -1.3(3) no C81 C82 C83 C84 . . . . -175.3(2) no C82 C83 C84 C85 . . . . -0.2(3) no C83 C84 C85 N12 . . . . -179.70(19) no C83 C84 C85 C86 . . . . 0.8(3) no N12 C85 C86 C87 . . . . -179.4(2) no C84 C85 C86 C87 . . . . 0.1(4) no C85 C86 C87 C82 . . . . -1.7(4) no N10 C90 C91 C92 . . . . -1.3(4) no C79 C93 C94 C95 . . . . 175.1(3) no C98 C93 C94 C95 . . . . -2.9(4) no C79 C93 C98 C97 . . . . -174.5(2) no C94 C93 C98 C97 . . . . 3.5(4) no C93 C94 C95 C96 . . . . 1.7(4) no C94 C95 C96 C97 . . . . -1.2(4) no C95 C96 C97 C98 . . . . 1.9(4) no C96 C97 C98 C93 . . . . -3.1(4) no C80 C99 C100 C101 . . . . -178.3(2) no C104 C99 C100 C101 . . . . 1.7(3) no C80 C99 C104 C103 . . . . 178.7(2) no C100 C99 C104 C103 . . . . -1.2(3) no C99 C100 C101 C102 . . . . -0.8(4) no C100 C101 C102 C103 . . . . -0.7(4) no C101 C102 C103 C104 . . . . 1.1(4) no C102 C103 C104 C99 . . . . -0.2(4) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C66 H66A N7 . 0.95 2.54 2.864(4) 100.0 no C92 H92A N10 . 0.95 2.56 2.876(4) 100.0 no C10 H10A Cg2 2_655 0.98 2.71 3.514(3) 139.0 yes C16 H16 Cg8 1_555 0.95 2.47 3.328(3) 151.0 yes C37 H37A Cg6 2_765 0.98 2.77 3.600(2) 142.0 yes C42 H42 Cg4 1_665 0.95 2.49 3.345(3) 150.0 yes C63 H63A Cg10 2_666 0.98 2.73 3.595(2) 147.0 yes C68 H68 Cg16 1_555 0.95 2.59 3.390(3) 142.0 yes C88 H88C Cg14 2_776 0.98 2.74 3.509(3) 136.0 yes C94 H94 Cg12 1_665 0.95 2.48 3.340(3) 150.0 yes _iucr_refine_instructions_details ; TITL B-7 in P-1 CELL 1.54184 9.4259 10.2028 44.7210 94.711 94.096 107.359 ZERR 8.00 0.0007 0.0007 0.0032 0.002 0.002 0.002 LATT 1 SFAC C H N UNIT 208 200 24 MERG 2 OMIT -4.00 180.00 TWIN -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 2 OMIT 0 -1 10 OMIT -1 -1 1 FMAP 2 PLAN 5 SIZE 0.17 0.29 0.31 ISOR C12 C13 C14 C38 C39 C40 C64 C65 C66 C90 C91 C92 ACTA 50 TEMP -183 BOND LIST 4 L.S. 13 WGHT 0.056400 1.195800 BASF 0.51249 FVAR 0.13938 C1 1 0.212802 0.019467 0.144826 11.00000 0.01916 0.02440 = 0.01638 -0.00149 -0.00054 -0.00014 C2 1 0.200631 -0.120544 0.139081 11.00000 0.01922 0.01850 = 0.01631 -0.00281 -0.00384 0.00475 C3 1 0.236850 -0.029983 0.096755 11.00000 0.02459 0.01890 = 0.01738 -0.00298 0.00004 0.00449 C4 1 0.255053 -0.016495 0.064729 11.00000 0.03023 0.01754 = 0.01646 -0.00081 0.00152 0.00146 C5 1 0.311156 -0.111525 0.048830 11.00000 0.03415 0.02023 = 0.02123 0.00456 0.00304 0.00639 AFIX 43 H5 2 0.341003 -0.177429 0.059437 11.00000 -1.20000 AFIX 0 C6 1 0.324207 -0.112220 0.018536 11.00000 0.03599 0.02371 = 0.02388 0.00162 0.00669 0.01011 AFIX 43 H6 2 0.361257 -0.179270 0.008591 11.00000 -1.20000 AFIX 0 C7 1 0.283882 -0.015717 0.001863 11.00000 0.03784 0.02292 = 0.01908 0.00270 0.00391 0.00626 C8 1 0.229909 0.081606 0.017961 11.00000 0.04532 0.02600 = 0.02209 0.00561 0.00220 0.01332 AFIX 43 H8 2 0.202846 0.149664 0.007624 11.00000 -1.20000 AFIX 0 C9 1 0.215958 0.079389 0.048284 11.00000 0.04256 0.02737 = 0.02097 0.00172 0.00426 0.01499 AFIX 43 H9 2 0.178290 0.145688 0.058352 11.00000 -1.20000 AFIX 0 C10 1 0.339049 -0.121690 -0.045463 11.00000 0.04663 0.03244 = 0.02149 -0.00022 0.00864 0.01041 AFIX 137 H10A 2 0.435084 -0.125585 -0.036289 11.00000 -1.50000 H10B 2 0.348561 -0.100632 -0.066353 11.00000 -1.50000 H10C 2 0.262819 -0.211076 -0.045176 11.00000 -1.50000 AFIX 0 C11 1 0.245377 0.083626 -0.044887 11.00000 0.07820 0.03900 = 0.01731 0.01017 0.01015 0.02489 AFIX 137 H11A 2 0.138073 0.066557 -0.043687 11.00000 -1.50000 H11B 2 0.264465 0.072428 -0.066055 11.00000 -1.50000 H11C 2 0.299829 0.177911 -0.035993 11.00000 -1.50000 AFIX 0 C12 1 0.265517 0.219428 0.115438 11.00000 0.04651 0.02521 = 0.01390 -0.00296 0.00143 0.00938 AFIX 23 H12A 2 0.336128 0.273225 0.132715 11.00000 -1.20000 H12B 2 0.316338 0.238999 0.096944 11.00000 -1.20000 AFIX 0 C13 1 0.139615 0.269131 0.113714 11.00000 0.04872 0.02654 = 0.02436 0.00184 0.01009 0.01319 AFIX 43 H13 2 0.158227 0.366155 0.114362 11.00000 -1.20000 AFIX 0 C14 1 -0.010640 0.185432 0.111119 11.00000 0.04932 0.05635 = 0.03879 0.00983 0.00278 0.02724 AFIX 93 H14A 2 -0.033794 0.087929 0.110401 11.00000 -1.20000 H14B 2 -0.088746 0.226529 0.110088 11.00000 -1.20000 AFIX 0 C15 1 0.197569 0.096451 0.173342 11.00000 0.02450 0.02010 = 0.01640 0.00352 0.00282 0.00589 C16 1 0.322768 0.196289 0.189258 11.00000 0.02799 0.02291 = 0.02435 -0.00424 0.00492 0.00211 AFIX 43 H16 2 0.416705 0.216741 0.181266 11.00000 -1.20000 AFIX 0 C17 1 0.310015 0.265355 0.216642 11.00000 0.03416 0.03162 = 0.02915 -0.00551 0.00577 0.00026 AFIX 43 H17 2 0.394428 0.334693 0.226894 11.00000 -1.20000 AFIX 0 C18 1 0.174748 0.233334 0.228981 11.00000 0.04191 0.02279 = 0.01775 -0.00185 0.00675 0.01179 AFIX 43 H18 2 0.166423 0.278315 0.247937 11.00000 -1.20000 AFIX 0 C19 1 0.050550 0.133825 0.213140 11.00000 0.02397 0.04036 = 0.02732 0.00318 0.00675 0.01127 AFIX 43 H19 2 -0.043445 0.113084 0.221112 11.00000 -1.20000 AFIX 0 C20 1 0.063532 0.065749 0.186090 11.00000 0.02138 0.03015 = 0.02647 -0.00328 -0.00144 0.00572 AFIX 43 H20 2 -0.021190 -0.003684 0.175971 11.00000 -1.20000 AFIX 0 C21 1 0.182604 -0.227431 0.158899 11.00000 0.01960 0.02959 = 0.01998 -0.00015 0.00437 0.00602 C22 1 0.233272 -0.194624 0.190141 11.00000 0.02094 0.02613 = 0.02677 0.00044 0.00302 0.00809 AFIX 43 H22 2 0.281823 -0.101004 0.197816 11.00000 -1.20000 AFIX 0 C23 1 0.213688 -0.294988 0.209453 11.00000 0.02418 0.02833 = 0.01714 -0.00170 0.00064 0.00527 AFIX 43 H23 2 0.247472 -0.270464 0.230269 11.00000 -1.20000 AFIX 0 C24 1 0.143050 -0.435109 0.198290 11.00000 0.03390 0.03219 = 0.02565 0.00857 0.01126 0.01428 AFIX 43 H24 2 0.128058 -0.505480 0.211449 11.00000 -1.20000 AFIX 0 C25 1 0.096323 -0.467413 0.167831 11.00000 0.02889 0.01925 = 0.02376 -0.00186 0.00478 0.00473 AFIX 43 H25 2 0.049050 -0.561009 0.159975 11.00000 -1.20000 AFIX 0 C26 1 0.117675 -0.364819 0.148644 11.00000 0.02441 0.02919 = 0.01744 0.00085 0.00236 0.00638 AFIX 43 H26 2 0.086493 -0.390143 0.127744 11.00000 -1.20000 AFIX 0 C87 1 0.665127 1.029824 0.451095 11.00000 0.03820 0.02999 = 0.01982 0.00223 -0.00133 0.01376 AFIX 43 H87 2 0.615300 1.084848 0.441139 11.00000 -1.20000 AFIX 0 N1 3 0.237300 0.076338 0.118715 11.00000 0.02967 0.02204 = 0.01524 -0.00111 0.00230 0.00776 N2 3 0.214795 -0.147600 0.108546 11.00000 0.02536 0.02235 = 0.01456 0.00062 -0.00245 0.00602 N3 3 0.295449 -0.014274 -0.028466 11.00000 0.05248 0.02958 = 0.01727 0.00594 0.00865 0.01645 MOLE 2 C27 1 0.719693 0.534893 0.146974 11.00000 0.01760 0.02120 = 0.01896 -0.00056 -0.00080 -0.00352 C28 1 0.702979 0.394919 0.139240 11.00000 0.01878 0.02632 = 0.01650 -0.00356 -0.00277 0.00581 C29 1 0.748234 0.498838 0.098822 11.00000 0.02339 0.02708 = 0.01949 -0.00255 0.00180 0.00527 C30 1 0.771154 0.530062 0.067816 11.00000 0.03137 0.02948 = 0.01851 0.00169 0.00314 0.01477 C31 1 0.663997 0.460391 0.044206 11.00000 0.02372 0.02518 = 0.02102 -0.00009 0.00259 0.00672 AFIX 43 H31 2 0.574076 0.395692 0.048546 11.00000 -1.20000 AFIX 0 C32 1 0.685442 0.483217 0.014523 11.00000 0.02876 0.02567 = 0.01998 -0.00049 -0.00117 0.01128 AFIX 43 H32 2 0.609970 0.434244 -0.001083 11.00000 -1.20000 AFIX 0 C33 1 0.816776 0.577457 0.007136 11.00000 0.03520 0.02203 = 0.01842 0.00191 0.00132 0.01365 C34 1 0.924679 0.648463 0.031046 11.00000 0.03032 0.02441 = 0.02214 0.00350 0.00422 0.00758 AFIX 43 H34 2 1.014613 0.713378 0.026780 11.00000 -1.20000 AFIX 0 C35 1 0.902267 0.625540 0.060570 11.00000 0.02790 0.02423 = 0.02010 0.00032 0.00024 0.00675 AFIX 43 H35 2 0.976841 0.675220 0.076271 11.00000 -1.20000 AFIX 0 C36 1 0.741575 0.508762 -0.046778 11.00000 0.04752 0.03761 = 0.01637 -0.00031 0.00163 0.01328 AFIX 137 H36A 2 0.639016 0.511256 -0.045534 11.00000 -1.50000 H36B 2 0.745001 0.414521 -0.045161 11.00000 -1.50000 H36C 2 0.774712 0.537774 -0.066138 11.00000 -1.50000 AFIX 0 C37 1 0.986785 0.678869 -0.029200 11.00000 0.04072 0.03780 = 0.02076 0.00773 0.00792 0.01534 AFIX 137 H37A 2 1.059979 0.636179 -0.021296 11.00000 -1.50000 H37B 2 1.012120 0.774268 -0.019816 11.00000 -1.50000 H37C 2 0.988170 0.678517 -0.051097 11.00000 -1.50000 AFIX 0 C38 1 0.753069 0.739092 0.118519 11.00000 0.04861 0.02539 = 0.01585 -0.00312 0.00658 -0.00176 AFIX 23 H38A 2 0.812186 0.770910 0.101612 11.00000 -1.20000 H38B 2 0.805170 0.798883 0.137049 11.00000 -1.20000 AFIX 0 C39 1 0.607238 0.758183 0.112841 11.00000 0.11951 0.04024 = 0.03785 0.01773 0.04450 0.04781 AFIX 43 H39 2 0.605302 0.849188 0.110302 11.00000 -1.20000 AFIX 0 C40 1 0.471390 0.656421 0.110798 11.00000 0.03886 0.05066 = 0.03093 0.00961 0.00669 0.02080 AFIX 93 H40A 2 0.467762 0.563845 0.113183 11.00000 -1.20000 H40B 2 0.381400 0.678870 0.107005 11.00000 -1.20000 AFIX 0 C41 1 0.705732 0.607117 0.176331 11.00000 0.02178 0.02362 = 0.01869 0.00366 0.00405 0.00546 C42 1 0.832067 0.703488 0.192407 11.00000 0.02286 0.02518 = 0.02109 -0.00190 0.00146 0.00466 AFIX 43 H42 2 0.925902 0.722836 0.184391 11.00000 -1.20000 AFIX 0 C43 1 0.820705 0.771205 0.220145 11.00000 0.02941 0.03121 = 0.02165 -0.00533 0.00147 0.00211 AFIX 43 H43 2 0.906161 0.838131 0.230702 11.00000 -1.20000 AFIX 0 C44 1 0.685119 0.740909 0.232261 11.00000 0.04208 0.02739 = 0.01515 0.00004 0.00550 0.01416 AFIX 43 H44 2 0.677410 0.785267 0.251331 11.00000 -1.20000 AFIX 0 C45 1 0.559358 0.644275 0.216161 11.00000 0.02405 0.04609 = 0.02944 0.01013 0.00865 0.01345 AFIX 43 H45 2 0.465415 0.624814 0.224134 11.00000 -1.20000 AFIX 0 C46 1 0.570725 0.577432 0.188947 11.00000 0.02022 0.03769 = 0.02477 0.00210 -0.00084 0.00497 AFIX 43 H46 2 0.485102 0.509938 0.178596 11.00000 -1.20000 AFIX 0 C47 1 0.679936 0.282564 0.157425 11.00000 0.02113 0.03224 = 0.01900 0.00199 0.00460 0.00641 C48 1 0.727989 0.305598 0.188899 11.00000 0.02344 0.02775 = 0.02913 0.00013 0.00194 0.00695 AFIX 43 H48 2 0.777779 0.397251 0.197764 11.00000 -1.20000 AFIX 0 C49 1 0.704737 0.200064 0.206737 11.00000 0.03042 0.03439 = 0.02329 0.00186 0.00348 0.00689 AFIX 43 H49 2 0.737002 0.218807 0.227693 11.00000 -1.20000 AFIX 0 C50 1 0.632014 0.062122 0.193755 11.00000 0.03595 0.03263 = 0.02885 0.00663 0.01034 0.01105 AFIX 43 H50 2 0.614118 -0.012275 0.205872 11.00000 -1.20000 AFIX 0 C51 1 0.588018 0.038558 0.163232 11.00000 0.03214 0.02073 = 0.03206 -0.00205 0.00763 0.00360 AFIX 43 H51 2 0.539669 -0.053185 0.154259 11.00000 -1.20000 AFIX 0 C52 1 0.613269 0.146955 0.145350 11.00000 0.02787 0.02945 = 0.02117 -0.00015 0.00445 0.00594 AFIX 43 H52 2 0.583934 0.127278 0.124289 11.00000 -1.20000 AFIX 0 N4 3 0.751215 0.600063 0.121997 11.00000 0.02391 0.02364 = 0.01145 -0.00668 0.00073 0.00400 N5 3 0.719823 0.377133 0.108558 11.00000 0.02377 0.02807 = 0.01544 -0.00049 -0.00317 0.00585 N6 3 0.839129 0.601494 -0.022388 11.00000 0.03993 0.02925 = 0.01837 0.00291 0.00436 0.00811 MOLE 3 C53 1 0.065039 0.383480 0.352877 11.00000 0.01874 0.03051 = 0.01429 -0.00066 -0.00092 0.00741 C54 1 0.060895 0.260343 0.361952 11.00000 0.01770 0.02473 = 0.01541 -0.00407 -0.00228 0.00122 C55 1 0.146030 0.402854 0.401587 11.00000 0.01766 0.02409 = 0.01828 0.00017 0.00069 0.00656 C56 1 0.203539 0.463719 0.432851 11.00000 0.02126 0.02320 = 0.02009 0.00157 0.00072 0.00726 C57 1 0.119817 0.417143 0.456507 11.00000 0.02657 0.02762 = 0.02239 0.00038 0.00130 0.01201 AFIX 43 H57 2 0.025675 0.347966 0.452154 11.00000 -1.20000 AFIX 0 C58 1 0.170857 0.469498 0.486218 11.00000 0.02658 0.03236 = 0.01991 0.00399 0.00435 0.01409 AFIX 43 H58 2 0.110977 0.436369 0.501845 11.00000 -1.20000 AFIX 0 C59 1 0.309677 0.570668 0.493471 11.00000 0.02892 0.02793 = 0.01970 -0.00129 -0.00162 0.01499 C60 1 0.393501 0.618560 0.469608 11.00000 0.02391 0.02762 = 0.02589 0.00028 -0.00026 0.00807 AFIX 43 H60 2 0.487581 0.687934 0.473808 11.00000 -1.20000 AFIX 0 C61 1 0.340151 0.565486 0.439988 11.00000 0.02683 0.02737 = 0.02125 0.00257 0.00233 0.00967 AFIX 43 H61 2 0.398497 0.599601 0.424218 11.00000 -1.20000 AFIX 0 C62 1 0.291266 0.556565 0.547152 11.00000 0.04143 0.04061 = 0.02338 -0.00208 -0.00064 0.01231 AFIX 137 H62A 2 0.182876 0.537046 0.543378 11.00000 -1.50000 H62B 2 0.327615 0.616364 0.566155 11.00000 -1.50000 H62C 2 0.314659 0.469730 0.548477 11.00000 -1.50000 AFIX 0 C63 1 0.518148 0.708880 0.529632 11.00000 0.03413 0.03415 = 0.02523 -0.00519 -0.00698 0.01219 AFIX 137 H63A 2 0.583138 0.655785 0.522773 11.00000 -1.50000 H63B 2 0.540356 0.735303 0.551425 11.00000 -1.50000 H63C 2 0.535643 0.792186 0.519187 11.00000 -1.50000 AFIX 0 C64 1 0.130733 0.622908 0.382449 11.00000 0.03806 0.01941 = 0.02234 0.00033 -0.00416 0.00249 AFIX 23 H64A 2 0.162177 0.663547 0.363725 11.00000 -1.20000 H64B 2 0.207234 0.672669 0.399188 11.00000 -1.20000 AFIX 0 C65 1 -0.016555 0.643450 0.388634 11.00000 0.05620 0.03074 = 0.02739 -0.00502 -0.01445 0.02469 AFIX 43 H65 2 -0.015764 0.735660 0.394086 11.00000 -1.20000 AFIX 0 C66 1 -0.144089 0.548372 0.387282 11.00000 0.04463 0.05920 = 0.07435 -0.02483 -0.00912 0.03497 AFIX 93 H66A 2 -0.150945 0.454470 0.381934 11.00000 -1.20000 H66B 2 -0.230879 0.572462 0.391639 11.00000 -1.20000 AFIX 0 C67 1 0.022253 0.430973 0.324156 11.00000 0.02678 0.02406 = 0.01511 0.00038 0.00047 0.00980 C68 1 0.127633 0.516548 0.308786 11.00000 0.02500 0.02798 = 0.02367 0.00170 -0.00348 0.00188 AFIX 43 H68 2 0.228803 0.550900 0.317241 11.00000 -1.20000 AFIX 0 C69 1 0.086668 0.552172 0.281311 11.00000 0.03745 0.02755 = 0.02196 0.00611 0.00146 0.00279 AFIX 43 H69 2 0.160771 0.608957 0.270647 11.00000 -1.20000 AFIX 0 C70 1 -0.060056 0.507154 0.268858 11.00000 0.03991 0.03364 = 0.02047 -0.00092 -0.00314 0.01682 AFIX 43 H70 2 -0.087263 0.534359 0.250020 11.00000 -1.20000 AFIX 0 C71 1 -0.165636 0.423066 0.283926 11.00000 0.02926 0.04544 = 0.01884 0.00057 -0.00583 0.01452 AFIX 43 H71 2 -0.266274 0.389077 0.275142 11.00000 -1.20000 AFIX 0 C72 1 -0.127557 0.386387 0.312091 11.00000 0.02466 0.04099 = 0.01799 0.00168 -0.00028 0.00568 AFIX 43 H72 2 -0.202425 0.331808 0.322944 11.00000 -1.20000 AFIX 0 C73 1 0.020835 0.125043 0.342446 11.00000 0.01714 0.02172 = 0.02539 0.00093 -0.00127 0.00525 C74 1 0.037230 0.121003 0.312006 11.00000 0.02376 0.02574 = 0.01570 -0.00152 0.00199 0.00182 AFIX 43 H74 2 0.076433 0.204060 0.303109 11.00000 -1.20000 AFIX 0 C75 1 -0.004332 -0.006162 0.294489 11.00000 0.03141 0.03262 = 0.02219 -0.00671 0.00155 0.00921 AFIX 43 H75 2 0.005687 -0.008435 0.273481 11.00000 -1.20000 AFIX 0 C76 1 -0.058472 -0.126455 0.306420 11.00000 0.03016 0.02239 = 0.03594 -0.00882 -0.00312 0.00508 AFIX 43 H76 2 -0.085242 -0.211849 0.293954 11.00000 -1.20000 AFIX 0 C77 1 -0.074759 -0.124272 0.337204 11.00000 0.02694 0.03020 = 0.03499 0.00415 -0.00655 0.00558 AFIX 43 H77 2 -0.113272 -0.208507 0.345713 11.00000 -1.20000 AFIX 0 C78 1 -0.034978 0.000309 0.355431 11.00000 0.02222 0.03091 = 0.02007 0.00441 -0.00327 0.00706 AFIX 43 H78 2 -0.045117 0.001844 0.376429 11.00000 -1.20000 AFIX 0 N7 3 0.123690 0.477490 0.379208 11.00000 0.02214 0.02404 = 0.02179 -0.00429 0.00049 0.00458 N8 3 0.109172 0.269728 0.392078 11.00000 0.01985 0.02651 = 0.01942 0.00335 -0.00196 0.00583 N9 3 0.362370 0.624610 0.522953 11.00000 0.03593 0.03227 = 0.01958 -0.00162 -0.00243 0.01143 MOLE 4 C79 1 0.561147 0.869049 0.353777 11.00000 0.02008 0.02205 = 0.01543 -0.00542 -0.00150 0.00511 C80 1 0.557604 0.742952 0.360999 11.00000 0.01627 0.02941 = 0.01837 -0.00232 -0.00019 0.00201 C81 1 0.636073 0.874373 0.402651 11.00000 0.02082 0.02994 = 0.01640 -0.00175 0.00173 0.00763 C82 1 0.690491 0.919226 0.434686 11.00000 0.02414 0.03068 = 0.02019 -0.00168 -0.00141 0.00802 C83 1 0.759253 0.838483 0.450463 11.00000 0.03084 0.02733 = 0.02130 0.00021 -0.00026 0.00855 AFIX 43 H83 2 0.776230 0.760743 0.439910 11.00000 -1.20000 AFIX 0 C84 1 0.803417 0.868562 0.481079 11.00000 0.03153 0.02602 = 0.02550 0.00240 -0.00583 0.00841 AFIX 43 H84 2 0.849704 0.811166 0.491118 11.00000 -1.20000 AFIX 0 C85 1 0.780812 0.982623 0.497507 11.00000 0.02890 0.03136 = 0.01917 0.00021 -0.00240 0.00618 C86 1 0.710604 1.062170 0.481652 11.00000 0.04132 0.02888 = 0.02080 -0.00222 -0.00137 0.01518 AFIX 43 H86 2 0.693625 1.140256 0.492052 11.00000 -1.20000 AFIX 0 C88 1 0.885197 0.923643 0.544786 11.00000 0.04209 0.03653 = 0.02325 0.00196 -0.00906 0.00970 AFIX 137 H88A 2 0.807497 0.835211 0.545140 11.00000 -1.50000 H88B 2 0.919366 0.966880 0.565481 11.00000 -1.50000 H88C 2 0.969538 0.907811 0.535092 11.00000 -1.50000 AFIX 0 C89 1 0.791475 1.126863 0.544185 11.00000 0.06307 0.04321 = 0.02053 -0.00175 -0.00490 0.02092 AFIX 137 H89A 2 0.849262 1.214087 0.537374 11.00000 -1.50000 H89B 2 0.817921 1.127882 0.565816 11.00000 -1.50000 H89C 2 0.684561 1.115622 0.540458 11.00000 -1.50000 AFIX 0 C90 1 0.647886 1.106005 0.384046 11.00000 0.03841 0.01929 = 0.02080 -0.00080 -0.00417 0.00622 AFIX 23 H90A 2 0.720688 1.147136 0.401911 11.00000 -1.20000 H90B 2 0.695588 1.140777 0.366038 11.00000 -1.20000 AFIX 0 C91 1 0.516659 1.153053 0.386773 11.00000 0.04996 0.02411 = 0.02554 -0.00282 -0.01078 0.01792 AFIX 43 H91 2 0.534678 1.250223 0.388898 11.00000 -1.20000 AFIX 0 C92 1 0.379023 1.078097 0.386636 11.00000 0.05028 0.03411 = 0.07886 0.00768 0.01809 0.02550 AFIX 93 H92A 2 0.354039 0.980228 0.384579 11.00000 -1.20000 H92B 2 0.302949 1.120930 0.388592 11.00000 -1.20000 AFIX 0 C93 1 0.523131 0.923123 0.325601 11.00000 0.02815 0.01879 = 0.01739 -0.00063 0.00140 0.00887 C94 1 0.631059 1.005900 0.310252 11.00000 0.02574 0.03091 = 0.02562 0.00217 -0.00628 0.00017 AFIX 43 H94 2 0.732409 1.035338 0.318636 11.00000 -1.20000 AFIX 0 C95 1 0.593786 1.046402 0.282941 11.00000 0.03902 0.02303 = 0.02417 0.00649 0.00039 0.00207 AFIX 43 H95 2 0.669991 1.101373 0.272432 11.00000 -1.20000 AFIX 0 C96 1 0.447056 1.008058 0.270669 11.00000 0.04002 0.03004 = 0.01898 -0.00236 -0.00407 0.01587 AFIX 43 H96 2 0.421937 1.037855 0.251993 11.00000 -1.20000 AFIX 0 C97 1 0.338429 0.927169 0.285518 11.00000 0.03183 0.04380 = 0.01946 -0.00037 -0.00600 0.01430 AFIX 43 H97 2 0.237656 0.898286 0.276792 11.00000 -1.20000 AFIX 0 C98 1 0.373402 0.886092 0.313456 11.00000 0.02588 0.04088 = 0.01942 0.00140 0.00255 0.00663 AFIX 43 H98 2 0.296352 0.833501 0.324134 11.00000 -1.20000 AFIX 0 C99 1 0.516942 0.612132 0.340148 11.00000 0.01630 0.01838 = 0.02024 -0.00216 -0.00101 0.00471 C100 1 0.533769 0.614358 0.309808 11.00000 0.02533 0.02260 = 0.01563 0.00052 0.00408 0.00197 AFIX 43 H100 2 0.574342 0.699592 0.301813 11.00000 -1.20000 AFIX 0 C101 1 0.490657 0.490226 0.290926 11.00000 0.02986 0.03027 = 0.02248 -0.00723 0.00238 0.00972 AFIX 43 H101 2 0.501264 0.492282 0.269989 11.00000 -1.20000 AFIX 0 C102 1 0.434217 0.367230 0.301692 11.00000 0.02772 0.02138 = 0.02621 -0.00351 0.00193 0.00574 AFIX 43 H102 2 0.404809 0.284276 0.288352 11.00000 -1.20000 AFIX 0 C103 1 0.419202 0.362296 0.332458 11.00000 0.02211 0.02415 = 0.03233 0.00131 -0.00281 0.00633 AFIX 43 H103 2 0.381159 0.275895 0.340142 11.00000 -1.20000 AFIX 0 C104 1 0.460090 0.484206 0.351820 11.00000 0.01867 0.02602 = 0.02064 0.00478 0.00033 0.00580 AFIX 43 H104 2 0.449867 0.481501 0.372759 11.00000 -1.20000 AFIX 0 N10 3 0.615212 0.955220 0.381504 11.00000 0.02440 0.01811 = 0.01916 -0.00231 0.00186 0.00396 N11 3 0.602069 0.743932 0.390894 11.00000 0.02114 0.02648 = 0.01869 0.00179 -0.00191 0.00492 N12 3 0.824670 1.014158 0.527947 11.00000 0.04541 0.03757 = 0.01956 -0.00159 -0.00723 0.01544 HKLF 4 REM B-7 in P-1 REM R1 = 0.0432 for 13253 Fo > 4sig(Fo) and 0.0441 for all 13651 data REM 1054 parameters refined using 72 restraints END WGHT 0.0564 1.1957 REM Highest difference peak 0.288, deepest hole -0.285, 1-sigma level 0.044 Q1 1 0.6798 0.7868 0.1237 11.00000 0.05 0.29 Q2 1 0.0507 0.6671 0.3762 11.00000 0.05 0.28 Q3 1 -0.0339 0.2018 0.1305 11.00000 0.05 0.25 Q4 1 0.6939 0.3395 0.1480 11.00000 0.05 0.23 Q5 1 0.3387 1.0599 0.3658 11.00000 0.05 0.22 ;