# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Alison Thompson' _publ_contact_author_email alison.thompson@dal.ca _publ_section_title ; Cl-BODIPYs: a BODIPY class enabling facile B-substitution ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. Carruthers, J.R. and Watkin, D.J. (1979), Acta Cryst, A35, 698-699 ; # Attachment '- Sarah1.txt' #TrackingRef '- Sarah1.txt' _audit_update_record ? loop_ _publ_author_name T.Lundrigan S.Crawford S.Cameron A.Thompson #============================================================================== data___Sara1 _database_code_depnum_ccdc_archive 'CCDC 842813' #TrackingRef '- Sarah1.txt' _audit_creation_date 2010-03-18 _audit_creation_method 'by CrystalStructure 3.8' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H46 B I N4 ' _chemical_formula_moiety 'C34 H46 B I N4 ' _chemical_formula_weight 648.48 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.9061(4) _cell_length_b 14.5040(5) _cell_length_c 21.1718(7) _cell_angle_alpha 90.0000 _cell_angle_beta 100.2156(19) _cell_angle_gamma 90.0000 _cell_volume 3295.91(20) _cell_formula_units_Z 4 _cell_measurement_reflns_used 205 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 35.6 _cell_measurement_temperature 173.1 _diffrn_ambient_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour deep-red _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344.00 _exptl_absorpt_coefficient_mu 1.000 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku RAXIS-UNKNOWN' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 25370 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_theta_max 35.74 _diffrn_measured_fraction_theta_max 0.779 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.966 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9298 _reflns_number_gt 6538 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0414 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6538 _refine_ls_number_parameters 373 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 13.0520 -4.8971 10.6057 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.67 _refine_diff_density_min -0.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; I I -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.817940(10) 0.821380(10) 0.085580(10) 0.04492(3) Uani 1.00 1 d . . . N1 N 0.64594(15) 0.49623(12) 0.34036(8) 0.0322(3) Uani 1.00 1 d . . . N2 N 0.48643(16) 0.59069(12) 0.27070(8) 0.0338(3) Uani 1.00 1 d . . . N3 N 0.70958(16) 0.65246(12) 0.30320(8) 0.0327(3) Uani 1.00 1 d . . . N4 N 0.66500(16) 0.52555(12) 0.22321(8) 0.0333(3) Uani 1.00 1 d . . . C1 C 0.75527(19) 0.45877(14) 0.36971(9) 0.0330(4) Uani 1.00 1 d . . . C2 C 0.73526(19) 0.40448(14) 0.42281(9) 0.0336(4) Uani 1.00 1 d . . . C3 C 0.6091(2) 0.40974(14) 0.42547(9) 0.0357(4) Uani 1.00 1 d . . . C4 C 0.55236(19) 0.46698(14) 0.37355(9) 0.0344(4) Uani 1.00 1 d . . . C5 C 0.4303(2) 0.49411(15) 0.35475(10) 0.0364(4) Uani 1.00 1 d . . . C6 C 0.39606(19) 0.55493(15) 0.30370(10) 0.0358(4) Uani 1.00 1 d . . . C7 C 0.2782(2) 0.58922(16) 0.27529(11) 0.0407(5) Uani 1.00 1 d . . . C8 C 0.2967(2) 0.64643(16) 0.22469(11) 0.0407(5) Uani 1.00 1 d . . . C9 C 0.4251(2) 0.64545(15) 0.22257(10) 0.0371(4) Uani 1.00 1 d . . . C10 C 0.7121(2) 0.70751(15) 0.35539(9) 0.0352(4) Uani 1.00 1 d . . . C11 C 0.7987(2) 0.77992(15) 0.35402(10) 0.0392(5) Uani 1.00 1 d . . . C12 C 0.8512(2) 0.76768(15) 0.29936(10) 0.0398(5) Uani 1.00 1 d . . . C13 C 0.7958(2) 0.68775(14) 0.26791(10) 0.0357(4) Uani 1.00 1 d . . . C14 C 0.8143(2) 0.64537(15) 0.21198(10) 0.0378(4) Uani 1.00 1 d . . . C15 C 0.7508(2) 0.56563(15) 0.18954(10) 0.0358(4) Uani 1.00 1 d . . . C16 C 0.7526(2) 0.51371(16) 0.13318(10) 0.0412(5) Uani 1.00 1 d . . . C17 C 0.6675(2) 0.44180(15) 0.13308(11) 0.0425(5) Uani 1.00 1 d . . . C18 C 0.6150(2) 0.45081(15) 0.18885(10) 0.0383(4) Uani 1.00 1 d . . . C19 C 0.8756(2) 0.47384(17) 0.34709(11) 0.0413(5) Uani 1.00 1 d . . . C20 C 0.8335(2) 0.35420(16) 0.46823(10) 0.0394(4) Uani 1.00 1 d . . . C21 C 0.8754(3) 0.4066(2) 0.52983(15) 0.0752(9) Uani 1.00 1 d . . . C22 C 0.5422(2) 0.36613(19) 0.47356(12) 0.0472(6) Uani 1.00 1 d . . . C23 C 0.1565(2) 0.56819(19) 0.29608(13) 0.0501(6) Uani 1.00 1 d . . . C24 C 0.1983(2) 0.69556(19) 0.17842(14) 0.0539(6) Uani 1.00 1 d . . . C25 C 0.1535(4) 0.6398(2) 0.1185(2) 0.0843(10) Uani 1.00 1 d . . . C26 C 0.4892(2) 0.69406(16) 0.17549(11) 0.0434(5) Uani 1.00 1 d . . . C27 C 0.6358(2) 0.68898(16) 0.40572(10) 0.0416(5) Uani 1.00 1 d . . . C28 C 0.8285(2) 0.85568(18) 0.40278(13) 0.0498(6) Uani 1.00 1 d . . . C29 C 0.9475(3) 0.8397(2) 0.44990(13) 0.0579(7) Uani 1.00 1 d . . . C30 C 0.9475(2) 0.82639(18) 0.27647(13) 0.0532(6) Uani 1.00 1 d . . . C31 C 0.8288(2) 0.53497(18) 0.08359(11) 0.0485(6) Uani 1.00 1 d . . . C32 C 0.6376(3) 0.3665(2) 0.08380(15) 0.0613(8) Uani 1.00 1 d . . . C33 C 0.7121(6) 0.2801(4) 0.1139(3) 0.0620(16) Uani 0.50 1 d P . . C34 C 0.5187(2) 0.39050(19) 0.20949(13) 0.0529(6) Uani 1.00 1 d . . . C35 C 0.5313(9) 0.4028(5) 0.0267(3) 0.087(2) Uani 0.50 1 d P . . B1 B 0.6270(2) 0.56639(15) 0.28445(10) 0.0317(4) Uani 1.00 1 d . . . H1 H 0.9350 0.4298 0.3665 0.050 Uiso 1.00 1 c R . . H2 H 0.8632 0.4672 0.3017 0.050 Uiso 1.00 1 c R . . H3 H 0.9052 0.5343 0.3586 0.050 Uiso 1.00 1 c R . . H4 H 0.9031 0.3447 0.4479 0.046 Uiso 1.00 1 c R . . H5 H 0.8006 0.2964 0.4782 0.046 Uiso 1.00 1 c R . . H6 H 0.9429 0.4452 0.5252 0.086 Uiso 1.00 1 c R . . H7 H 0.8079 0.4427 0.5391 0.086 Uiso 1.00 1 c R . . H8 H 0.9002 0.3639 0.5639 0.086 Uiso 1.00 1 c R . . H9 H 0.5531 0.4022 0.5113 0.058 Uiso 1.00 1 c R . . H10 H 0.4555 0.3614 0.4561 0.058 Uiso 1.00 1 c R . . H11 H 0.5744 0.3056 0.4835 0.058 Uiso 1.00 1 c R . . H12 H 0.3681 0.4704 0.3767 0.044 Uiso 1.00 1 c R . . H13 H 0.1666 0.5170 0.3246 0.060 Uiso 1.00 1 c R . . H14 H 0.1305 0.6204 0.3175 0.060 Uiso 1.00 1 c R . . H15 H 0.0952 0.5541 0.2596 0.060 Uiso 1.00 1 c R . . H16 H 0.2311 0.7525 0.1667 0.064 Uiso 1.00 1 c R . . H17 H 0.1287 0.7073 0.1989 0.064 Uiso 1.00 1 c R . . H18 H 0.0684 0.6540 0.1020 0.093 Uiso 1.00 1 c R . . H19 H 0.2029 0.6540 0.0874 0.093 Uiso 1.00 1 c R . . H20 H 0.1600 0.5756 0.1285 0.093 Uiso 1.00 1 c R . . H21 H 0.5079 0.6510 0.1447 0.052 Uiso 1.00 1 c R . . H22 H 0.4357 0.7408 0.1541 0.052 Uiso 1.00 1 c R . . H23 H 0.5635 0.7213 0.1973 0.052 Uiso 1.00 1 c R . . H24 H 0.6336 0.7428 0.4315 0.050 Uiso 1.00 1 c R . . H25 H 0.6705 0.6394 0.4321 0.050 Uiso 1.00 1 c R . . H26 H 0.5527 0.6738 0.3859 0.050 Uiso 1.00 1 c R . . H27 H 0.7458 0.8771 0.4180 0.060 Uiso 1.00 1 c R . . H28 H 0.8298 0.9161 0.3830 0.060 Uiso 1.00 1 c R . . H29 H 0.9845 0.8970 0.4638 0.070 Uiso 1.00 1 c R . . H30 H 0.9294 0.8065 0.4860 0.070 Uiso 1.00 1 c R . . H31 H 1.0037 0.8045 0.4299 0.070 Uiso 1.00 1 c R . . H32 H 0.9445 0.8873 0.2930 0.065 Uiso 1.00 1 c R . . H33 H 0.9317 0.8287 0.2308 0.065 Uiso 1.00 1 c R . . H34 H 1.0277 0.8010 0.2910 0.065 Uiso 1.00 1 c R . . H35 H 0.8725 0.6714 0.1884 0.046 Uiso 1.00 1 c R . . H36 H 0.9113 0.5112 0.0969 0.062 Uiso 1.00 1 c R . . H37 H 0.8338 0.5999 0.0784 0.062 Uiso 1.00 1 c R . . H38 H 0.7931 0.5075 0.0440 0.062 Uiso 1.00 1 c R . . H39 H 0.7224 0.2828 0.1606 0.075 Uiso 0.50 1 c R . . H40 H 0.7950 0.2803 0.1012 0.075 Uiso 0.50 1 c R . . H41 H 0.6686 0.2231 0.0982 0.075 Uiso 0.50 1 c R . . H42 H 0.4392 0.4207 0.2001 0.064 Uiso 1.00 1 c R . . H43 H 0.5384 0.3796 0.2545 0.064 Uiso 1.00 1 c R . . H44 H 0.5137 0.3336 0.1873 0.064 Uiso 1.00 1 c R . . H139 H 0.5423 0.3726 -0.0138 0.105 Uiso 0.50 1 c R . . H140 H 0.5393 0.4696 0.0221 0.105 Uiso 0.50 1 c R . . H141 H 0.4490 0.3878 0.0358 0.105 Uiso 0.50 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.04116(8) 0.04641(8) 0.04564(8) 0.00041(7) 0.00342(5) -0.00312(7) N1 0.0294(7) 0.0340(7) 0.0338(7) -0.0015(6) 0.0073(5) 0.0051(6) N2 0.0308(7) 0.0363(7) 0.0343(7) -0.0011(6) 0.0055(5) 0.0066(6) N3 0.0331(7) 0.0335(7) 0.0316(7) -0.0030(6) 0.0058(5) 0.0020(5) N4 0.0326(7) 0.0349(7) 0.0330(7) -0.0051(6) 0.0073(5) 0.0016(6) C1 0.0336(9) 0.0317(8) 0.0336(8) 0.0003(7) 0.0056(6) 0.0015(6) C2 0.0345(9) 0.0328(8) 0.0328(8) 0.0004(7) 0.0041(6) 0.0027(6) C3 0.0376(9) 0.0356(9) 0.0343(8) 0.0001(7) 0.0072(7) 0.0063(7) C4 0.0321(9) 0.0360(9) 0.0357(8) -0.0006(7) 0.0076(6) 0.0078(7) C5 0.0333(9) 0.0385(9) 0.0387(9) -0.0001(7) 0.0100(7) 0.0072(7) C6 0.0300(8) 0.0395(9) 0.0385(9) -0.0003(7) 0.0080(7) 0.0073(7) C7 0.0333(9) 0.0433(10) 0.0456(10) 0.0025(8) 0.0073(8) 0.0083(8) C8 0.0364(10) 0.0401(10) 0.0449(10) 0.0045(8) 0.0049(8) 0.0100(8) C9 0.0383(10) 0.0349(9) 0.0379(9) 0.0006(7) 0.0063(7) 0.0074(7) C10 0.0353(9) 0.0377(9) 0.0321(8) 0.0020(7) 0.0045(7) 0.0008(7) C11 0.0418(10) 0.0368(9) 0.0382(9) -0.0006(8) 0.0048(7) -0.0008(8) C12 0.0435(11) 0.0377(10) 0.0382(9) -0.0092(8) 0.0070(8) -0.0008(7) C13 0.0365(9) 0.0364(9) 0.0348(8) -0.0065(7) 0.0074(7) 0.0006(7) C14 0.0402(10) 0.0379(9) 0.0372(9) -0.0077(8) 0.0120(7) 0.0002(7) C15 0.0371(9) 0.0371(9) 0.0350(8) -0.0046(7) 0.0115(7) -0.0001(7) C16 0.0474(11) 0.0403(10) 0.0382(10) -0.0065(8) 0.0141(8) -0.0035(8) C17 0.0496(12) 0.0379(10) 0.0413(10) -0.0086(8) 0.0111(8) -0.0057(8) C18 0.0407(10) 0.0352(9) 0.0386(9) -0.0075(8) 0.0063(7) -0.0004(7) C19 0.0300(9) 0.0483(11) 0.0463(10) 0.0024(8) 0.0086(7) 0.0095(9) C20 0.0380(10) 0.0404(9) 0.0388(9) 0.0053(8) 0.0045(7) 0.0055(8) C21 0.087(2) 0.0683(19) 0.0565(16) 0.0199(17) -0.0247(15) -0.0112(14) C22 0.0410(11) 0.0573(13) 0.0449(11) 0.0022(10) 0.0117(8) 0.0216(10) C23 0.0328(10) 0.0571(13) 0.0612(14) 0.0054(9) 0.0106(9) 0.0171(11) C24 0.0426(12) 0.0544(14) 0.0638(14) 0.0099(10) 0.0071(10) 0.0241(11) C25 0.081(2) 0.0607(17) 0.091(2) -0.0092(17) -0.0399(19) 0.0239(17) C26 0.0433(11) 0.0449(12) 0.0425(10) 0.0029(8) 0.0087(8) 0.0147(8) C27 0.0422(10) 0.0486(12) 0.0351(9) 0.0006(9) 0.0097(7) -0.0010(8) C28 0.0566(14) 0.0431(11) 0.0499(12) -0.0050(10) 0.0098(10) -0.0094(9) C29 0.0573(15) 0.0685(17) 0.0476(12) -0.0169(12) 0.0079(11) -0.0121(11) C30 0.0637(15) 0.0478(12) 0.0500(12) -0.0231(12) 0.0153(11) -0.0053(10) C31 0.0614(14) 0.0469(11) 0.0432(11) -0.0097(11) 0.0260(10) -0.0089(9) C32 0.0732(18) 0.0533(15) 0.0607(15) -0.0194(13) 0.0212(13) -0.0227(12) C33 0.065(3) 0.056(3) 0.065(3) -0.006(2) 0.009(2) -0.019(2) C34 0.0586(14) 0.0503(13) 0.0529(13) -0.0230(11) 0.0186(11) -0.0066(10) C35 0.120(6) 0.085(4) 0.050(3) -0.042(4) -0.000(3) -0.017(3) B1 0.0324(9) 0.0315(9) 0.0317(9) -0.0019(7) 0.0069(7) 0.0040(7) #============================================================================== _computing_data_collection PROCESS _computing_cell_refinement PROCESS _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 N1 C1 1.357(2) yes . . N1 C4 1.403(2) yes . . N1 B1 1.547(2) yes . . N2 C6 1.405(2) yes . . N2 C9 1.369(2) yes . . N2 B1 1.550(2) yes . . N3 C10 1.360(2) yes . . N3 C13 1.398(2) yes . . N3 B1 1.549(2) yes . . N4 C15 1.400(2) yes . . N4 C18 1.364(2) yes . . N4 B1 1.547(2) yes . . C1 C2 1.421(2) yes . . C1 C19 1.490(3) yes . . C2 C3 1.389(3) yes . . C2 C20 1.496(2) yes . . C3 C4 1.428(2) yes . . C3 C22 1.494(3) yes . . C4 C5 1.378(2) yes . . C5 C6 1.394(2) yes . . C6 C7 1.409(2) yes . . C7 C8 1.398(3) yes . . C7 C23 1.502(3) yes . . C8 C9 1.409(3) yes . . C8 C24 1.499(3) yes . . C9 C26 1.492(3) yes . . C10 C11 1.416(3) yes . . C10 C27 1.489(3) yes . . C11 C12 1.390(3) yes . . C11 C28 1.503(3) yes . . C12 C13 1.418(2) yes . . C12 C30 1.498(3) yes . . C13 C14 1.380(3) yes . . C14 C15 1.388(3) yes . . C15 C16 1.414(3) yes . . C16 C17 1.396(3) yes . . C16 C31 1.482(3) yes . . C17 C18 1.406(3) yes . . C17 C32 1.505(3) yes . . C18 C34 1.491(3) yes . . C20 C21 1.508(3) yes . . C24 C25 1.510(4) yes . . C28 C29 1.508(3) yes . . C32 C33 1.567(7) yes . . C32 C35 1.608(8) yes . . C5 H12 0.951 no . . C14 H35 0.952 no . . C19 H1 0.950 no . . C19 H2 0.951 no . . C19 H3 0.951 no . . C20 H4 0.947 no . . C20 H5 0.950 no . . C21 H6 0.943 no . . C21 H7 0.952 no . . C21 H8 0.952 no . . C22 H9 0.945 no . . C22 H10 0.955 no . . C22 H11 0.955 no . . C23 H13 0.951 no . . C23 H14 0.952 no . . C23 H15 0.949 no . . C24 H16 0.950 no . . C24 H17 0.953 no . . C25 H18 0.954 no . . C25 H19 0.945 no . . C25 H20 0.955 no . . C26 H21 0.951 no . . C26 H22 0.954 no . . C26 H23 0.945 no . . C27 H24 0.955 no . . C27 H25 0.947 no . . C27 H26 0.954 no . . C28 H27 1.057 no . . C28 H28 0.972 no . . C29 H29 0.948 no . . C29 H30 0.954 no . . C29 H31 0.952 no . . C30 H32 0.953 no . . C30 H33 0.952 no . . C30 H34 0.949 no . . C31 H36 0.958 no . . C31 H37 0.951 no . . C31 H38 0.947 no . . C33 H39 0.976 no . . C33 H40 0.988 no . . C33 H41 0.981 no . . C34 H42 0.960 no . . C34 H43 0.952 no . . C34 H44 0.947 no . . C35 H139 0.988 no . . C35 H140 0.979 no . . C35 H141 0.975 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 N1 C4 107.92(16) yes . . . C1 N1 B1 126.96(17) yes . . . C4 N1 B1 124.87(16) yes . . . C6 N2 C9 106.94(17) yes . . . C6 N2 B1 125.50(16) yes . . . C9 N2 B1 127.44(18) yes . . . C10 N3 C13 107.50(17) yes . . . C10 N3 B1 127.49(18) yes . . . C13 N3 B1 125.01(17) yes . . . C15 N4 C18 107.36(17) yes . . . C15 N4 B1 124.78(16) yes . . . C18 N4 B1 127.60(18) yes . . . N1 C1 C2 109.79(18) yes . . . N1 C1 C19 123.12(18) yes . . . C2 C1 C19 127.09(17) yes . . . C1 C2 C3 107.09(16) yes . . . C1 C2 C20 125.85(19) yes . . . C3 C2 C20 127.02(19) yes . . . C2 C3 C4 107.34(18) yes . . . C2 C3 C22 127.68(18) yes . . . C4 C3 C22 124.97(19) yes . . . N1 C4 C3 107.85(17) yes . . . N1 C4 C5 121.36(17) yes . . . C3 C4 C5 130.8(2) yes . . . C4 C5 C6 121.1(2) yes . . . N2 C6 C5 120.30(18) yes . . . N2 C6 C7 108.94(18) yes . . . C5 C6 C7 130.7(2) yes . . . C6 C7 C8 107.0(2) yes . . . C6 C7 C23 126.1(2) yes . . . C8 C7 C23 126.9(2) yes . . . C7 C8 C9 107.33(18) yes . . . C7 C8 C24 126.8(2) yes . . . C9 C8 C24 125.8(2) yes . . . N2 C9 C8 109.81(19) yes . . . N2 C9 C26 123.2(2) yes . . . C8 C9 C26 127.03(19) yes . . . N3 C10 C11 109.66(19) yes . . . N3 C10 C27 122.84(19) yes . . . C11 C10 C27 127.47(18) yes . . . C10 C11 C12 107.27(18) yes . . . C10 C11 C28 126.3(2) yes . . . C12 C11 C28 126.5(2) yes . . . C11 C12 C13 106.9(2) yes . . . C11 C12 C30 127.8(2) yes . . . C13 C12 C30 125.3(2) yes . . . N3 C13 C12 108.63(18) yes . . . N3 C13 C14 120.64(18) yes . . . C12 C13 C14 130.7(2) yes . . . C13 C14 C15 121.7(2) yes . . . N4 C15 C14 120.64(19) yes . . . N4 C15 C16 108.62(18) yes . . . C14 C15 C16 130.7(2) yes . . . C15 C16 C17 106.9(2) yes . . . C15 C16 C31 125.5(2) yes . . . C17 C16 C31 127.6(2) yes . . . C16 C17 C18 107.38(19) yes . . . C16 C17 C32 127.2(2) yes . . . C18 C17 C32 125.4(2) yes . . . N4 C18 C17 109.76(19) yes . . . N4 C18 C34 123.1(2) yes . . . C17 C18 C34 127.2(2) yes . . . C2 C20 C21 112.5(2) yes . . . C8 C24 C25 112.5(2) yes . . . C11 C28 C29 113.5(2) yes . . . C17 C32 C33 105.4(3) yes . . . C17 C32 C35 108.8(3) yes . . . C33 C32 C35 145.1(4) yes . . . N1 B1 N2 106.67(16) yes . . . N1 B1 N3 109.96(14) yes . . . N1 B1 N4 111.72(16) yes . . . N2 B1 N3 112.07(16) yes . . . N2 B1 N4 109.44(14) yes . . . N3 B1 N4 107.05(17) yes . . . C4 C5 H12 119.4 no . . . C6 C5 H12 119.5 no . . . C13 C14 H35 119.1 no . . . C15 C14 H35 119.2 no . . . C1 C19 H1 109.5 no . . . C1 C19 H2 109.6 no . . . C1 C19 H3 109.3 no . . . H1 C19 H2 109.5 no . . . H1 C19 H3 109.5 no . . . H2 C19 H3 109.5 no . . . C2 C20 H4 108.5 no . . . C2 C20 H5 108.5 no . . . C21 C20 H4 108.8 no . . . C21 C20 H5 108.7 no . . . H4 C20 H5 109.7 no . . . C20 C21 H6 109.4 no . . . C20 C21 H7 109.2 no . . . C20 C21 H8 109.3 no . . . H6 C21 H7 109.8 no . . . H6 C21 H8 110.0 no . . . H7 C21 H8 109.1 no . . . C3 C22 H9 109.8 no . . . C3 C22 H10 109.6 no . . . C3 C22 H11 109.6 no . . . H9 C22 H10 109.5 no . . . H9 C22 H11 109.6 no . . . H10 C22 H11 108.7 no . . . C7 C23 H13 109.6 no . . . C7 C23 H14 109.4 no . . . C7 C23 H15 109.6 no . . . H13 C23 H14 109.3 no . . . H13 C23 H15 109.5 no . . . H14 C23 H15 109.5 no . . . C8 C24 H16 108.9 no . . . C8 C24 H17 108.9 no . . . C25 C24 H16 109.1 no . . . C25 C24 H17 108.2 no . . . H16 C24 H17 109.2 no . . . C24 C25 H18 109.9 no . . . C24 C25 H19 109.2 no . . . C24 C25 H20 109.7 no . . . H18 C25 H19 109.6 no . . . H18 C25 H20 108.8 no . . . H19 C25 H20 109.6 no . . . C9 C26 H21 109.4 no . . . C9 C26 H22 109.5 no . . . C9 C26 H23 109.5 no . . . H21 C26 H22 109.1 no . . . H21 C26 H23 109.9 no . . . H22 C26 H23 109.5 no . . . C10 C27 H24 109.6 no . . . C10 C27 H25 110.0 no . . . C10 C27 H26 109.6 no . . . H24 C27 H25 109.4 no . . . H24 C27 H26 108.8 no . . . H25 C27 H26 109.4 no . . . C11 C28 H27 109.4 no . . . C11 C28 H28 112.4 no . . . C29 C28 H27 121.6 no . . . C29 C28 H28 110.3 no . . . H27 C28 H28 86.9 no . . . C28 C29 H29 109.9 no . . . C28 C29 H30 109.4 no . . . C28 C29 H31 109.6 no . . . H29 C29 H30 109.4 no . . . H29 C29 H31 109.6 no . . . H30 C29 H31 109.0 no . . . C12 C30 H32 109.7 no . . . C12 C30 H33 109.7 no . . . C12 C30 H34 109.5 no . . . H32 C30 H33 109.1 no . . . H32 C30 H34 109.3 no . . . H33 C30 H34 109.4 no . . . C16 C31 H36 109.3 no . . . C16 C31 H37 109.8 no . . . C16 C31 H38 110.2 no . . . H36 C31 H37 108.8 no . . . H36 C31 H38 109.0 no . . . H37 C31 H38 109.7 no . . . C32 C33 H39 109.8 no . . . C32 C33 H40 108.7 no . . . C32 C33 H41 110.6 no . . . H39 C33 H40 109.2 no . . . H39 C33 H41 109.8 no . . . H40 C33 H41 108.7 no . . . C18 C34 H42 109.2 no . . . C18 C34 H43 110.1 no . . . C18 C34 H44 110.3 no . . . H42 C34 H43 108.5 no . . . H42 C34 H44 109.0 no . . . H43 C34 H44 109.6 no . . . C32 C35 H139 108.9 no . . . C32 C35 H140 109.5 no . . . C32 C35 H141 110.1 no . . . H139 C35 H140 109.0 no . . . H139 C35 H141 109.3 no . . . H140 C35 H141 110.0 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) N(1) C(4) C(3) 0.4(2) ? . . . . C(1) N(1) C(4) C(5) -180.00(17) ? . . . . C(4) N(1) C(1) C(2) -0.2(2) ? . . . . C(4) N(1) C(1) C(19) 179.23(18) ? . . . . C(1) N(1) B(1) N(2) -177.39(17) ? . . . . C(1) N(1) B(1) N(3) -55.7(2) ? . . . . C(1) N(1) B(1) N(4) 63.1(2) ? . . . . B(1) N(1) C(1) C(2) 174.32(17) ? . . . . B(1) N(1) C(1) C(19) -6.3(3) ? . . . . C(4) N(1) B(1) N(2) -3.8(2) ? . . . . C(4) N(1) B(1) N(3) 117.95(19) ? . . . . C(4) N(1) B(1) N(4) -123.33(19) ? . . . . B(1) N(1) C(4) C(3) -174.25(17) ? . . . . B(1) N(1) C(4) C(5) 5.4(2) ? . . . . C(6) N(2) C(9) C(8) 0.8(2) ? . . . . C(6) N(2) C(9) C(26) -178.28(19) ? . . . . C(9) N(2) C(6) C(5) 178.29(19) ? . . . . C(9) N(2) C(6) C(7) -0.4(2) ? . . . . C(6) N(2) B(1) N(1) 0.2(2) ? . . . . C(6) N(2) B(1) N(3) -120.2(2) ? . . . . C(6) N(2) B(1) N(4) 121.2(2) ? . . . . B(1) N(2) C(6) C(5) 1.9(3) ? . . . . B(1) N(2) C(6) C(7) -176.79(18) ? . . . . C(9) N(2) B(1) N(1) -175.41(18) ? . . . . C(9) N(2) B(1) N(3) 64.2(2) ? . . . . C(9) N(2) B(1) N(4) -54.4(2) ? . . . . B(1) N(2) C(9) C(8) 177.08(18) ? . . . . B(1) N(2) C(9) C(26) -2.0(3) ? . . . . C(10) N(3) C(13) C(12) -0.8(2) ? . . . . C(10) N(3) C(13) C(14) 179.67(18) ? . . . . C(13) N(3) C(10) C(11) 0.9(2) ? . . . . C(13) N(3) C(10) C(27) -177.46(18) ? . . . . C(10) N(3) B(1) N(1) -55.3(2) ? . . . . C(10) N(3) B(1) N(2) 63.1(2) ? . . . . C(10) N(3) B(1) N(4) -176.90(17) ? . . . . B(1) N(3) C(10) C(11) -178.73(17) ? . . . . B(1) N(3) C(10) C(27) 2.9(3) ? . . . . C(13) N(3) B(1) N(1) 125.12(19) ? . . . . C(13) N(3) B(1) N(2) -116.4(2) ? . . . . C(13) N(3) B(1) N(4) 3.6(2) ? . . . . B(1) N(3) C(13) C(12) 178.77(17) ? . . . . B(1) N(3) C(13) C(14) -0.7(2) ? . . . . C(15) N(4) C(18) C(17) -0.02(18) ? . . . . C(15) N(4) C(18) C(34) -179.6(2) ? . . . . C(18) N(4) C(15) C(14) 177.97(19) ? . . . . C(18) N(4) C(15) C(16) 0.1(2) ? . . . . C(15) N(4) B(1) N(1) -125.33(19) ? . . . . C(15) N(4) B(1) N(2) 116.77(19) ? . . . . C(15) N(4) B(1) N(3) -4.9(2) ? . . . . B(1) N(4) C(15) C(14) 3.4(2) ? . . . . B(1) N(4) C(15) C(16) -174.44(17) ? . . . . C(18) N(4) B(1) N(1) 61.3(2) ? . . . . C(18) N(4) B(1) N(2) -56.7(2) ? . . . . C(18) N(4) B(1) N(3) -178.31(17) ? . . . . B(1) N(4) C(18) C(17) 174.32(18) ? . . . . B(1) N(4) C(18) C(34) -5.3(3) ? . . . . N(1) C(1) C(2) C(3) -0.1(2) ? . . . . N(1) C(1) C(2) C(20) -178.19(18) ? . . . . C(19) C(1) C(2) C(3) -179.48(19) ? . . . . C(19) C(1) C(2) C(20) 2.4(3) ? . . . . C(1) C(2) C(3) C(4) 0.3(2) ? . . . . C(1) C(2) C(3) C(22) -178.6(2) ? . . . . C(1) C(2) C(20) C(21) 98.8(2) ? . . . . C(3) C(2) C(20) C(21) -78.8(3) ? . . . . C(20) C(2) C(3) C(4) 178.39(19) ? . . . . C(20) C(2) C(3) C(22) -0.6(3) ? . . . . C(2) C(3) C(4) N(1) -0.5(2) ? . . . . C(2) C(3) C(4) C(5) 179.97(16) ? . . . . C(22) C(3) C(4) N(1) 178.55(19) ? . . . . C(22) C(3) C(4) C(5) -1.0(3) ? . . . . N(1) C(4) C(5) C(6) -2.8(3) ? . . . . C(3) C(4) C(5) C(6) 176.7(2) ? . . . . C(4) C(5) C(6) N(2) -0.7(3) ? . . . . C(4) C(5) C(6) C(7) 177.7(2) ? . . . . N(2) C(6) C(7) C(8) -0.1(2) ? . . . . N(2) C(6) C(7) C(23) -179.8(2) ? . . . . C(5) C(6) C(7) C(8) -178.6(2) ? . . . . C(5) C(6) C(7) C(23) 1.7(4) ? . . . . C(6) C(7) C(8) C(9) 0.6(2) ? . . . . C(6) C(7) C(8) C(24) 177.2(2) ? . . . . C(23) C(7) C(8) C(9) -179.7(2) ? . . . . C(23) C(7) C(8) C(24) -3.1(4) ? . . . . C(7) C(8) C(9) N(2) -0.9(2) ? . . . . C(7) C(8) C(9) C(26) 178.2(2) ? . . . . C(7) C(8) C(24) C(25) -92.1(3) ? . . . . C(9) C(8) C(24) C(25) 83.9(3) ? . . . . C(24) C(8) C(9) N(2) -177.6(2) ? . . . . C(24) C(8) C(9) C(26) 1.5(3) ? . . . . N(3) C(10) C(11) C(12) -0.6(2) ? . . . . N(3) C(10) C(11) C(28) 179.6(2) ? . . . . C(27) C(10) C(11) C(12) 177.7(2) ? . . . . C(27) C(10) C(11) C(28) -2.2(3) ? . . . . C(10) C(11) C(12) C(13) 0.03(17) ? . . . . C(10) C(11) C(12) C(30) 179.8(2) ? . . . . C(10) C(11) C(28) C(29) 100.6(3) ? . . . . C(12) C(11) C(28) C(29) -79.2(3) ? . . . . C(28) C(11) C(12) C(13) 179.8(2) ? . . . . C(28) C(11) C(12) C(30) -0.4(3) ? . . . . C(11) C(12) C(13) N(3) 0.5(2) ? . . . . C(11) C(12) C(13) C(14) 179.9(2) ? . . . . C(30) C(12) C(13) N(3) -179.3(2) ? . . . . C(30) C(12) C(13) C(14) 0.1(3) ? . . . . N(3) C(13) C(14) C(15) -1.6(3) ? . . . . C(12) C(13) C(14) C(15) 179.1(2) ? . . . . C(13) C(14) C(15) N(4) 0.2(3) ? . . . . C(13) C(14) C(15) C(16) 177.6(2) ? . . . . N(4) C(15) C(16) C(17) -0.1(2) ? . . . . N(4) C(15) C(16) C(31) 178.3(2) ? . . . . C(14) C(15) C(16) C(17) -177.7(2) ? . . . . C(14) C(15) C(16) C(31) 0.7(3) ? . . . . C(15) C(16) C(17) C(18) 0.1(2) ? . . . . C(15) C(16) C(17) C(32) -178.7(2) ? . . . . C(31) C(16) C(17) C(18) -178.2(2) ? . . . . C(31) C(16) C(17) C(32) 3.0(4) ? . . . . C(16) C(17) C(18) N(4) -0.1(2) ? . . . . C(16) C(17) C(18) C(34) 179.5(2) ? . . . . C(16) C(17) C(32) C(33) 100.5(3) ? . . . . C(16) C(17) C(32) C(35) -86.4(4) ? . . . . C(18) C(17) C(32) C(33) -78.1(4) ? . . . . C(18) C(17) C(32) C(35) 95.0(4) ? . . . . C(32) C(17) C(18) N(4) 178.7(2) ? . . . . C(32) C(17) C(18) C(34) -1.7(3) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 N2 2.484(2) ? . . N1 N3 2.536(2) ? . . N1 N4 2.561(2) ? . . N1 C2 2.272(2) ? . . N1 C3 2.289(2) ? . . N1 C5 2.425(2) ? . . N1 C6 2.829(2) ? . . N1 C10 3.151(2) ? . . N1 C18 3.233(2) ? . . N1 C19 2.504(2) ? . . N1 C27 3.130(2) ? . . N1 C34 3.254(3) ? . . N2 N1 2.484(2) ? . . N2 N3 2.570(2) ? . . N2 N4 2.528(2) ? . . N2 C4 2.815(2) ? . . N2 C5 2.427(2) ? . . N2 C7 2.290(2) ? . . N2 C8 2.273(2) ? . . N2 C10 3.253(2) ? . . N2 C18 3.154(2) ? . . N2 C26 2.517(2) ? . . N2 C27 3.347(2) ? . . N2 C34 3.224(3) ? . . N3 N1 2.536(2) ? . . N3 N2 2.570(2) ? . . N3 N4 2.490(2) ? . . N3 C1 3.142(2) ? . . N3 C9 3.266(2) ? . . N3 C11 2.269(2) ? . . N3 C12 2.287(2) ? . . N3 C14 2.414(2) ? . . N3 C15 2.822(2) ? . . N3 C19 3.202(2) ? . . N3 C26 3.339(2) ? . . N3 C27 2.502(2) ? . . N4 N1 2.561(2) ? . . N4 N2 2.528(2) ? . . N4 N3 2.490(2) ? . . N4 C1 3.232(2) ? . . N4 C9 3.139(2) ? . . N4 C13 2.826(2) ? . . N4 C14 2.422(2) ? . . N4 C16 2.285(3) ? . . N4 C17 2.266(2) ? . . N4 C19 3.252(2) ? . . N4 C26 3.160(2) ? . . N4 C34 2.511(3) ? . . C1 N3 3.142(2) ? . . C1 N4 3.232(2) ? . . C1 C3 2.260(3) ? . . C1 C4 2.232(2) ? . . C1 C5 3.540(3) ? . . C1 C20 2.598(2) ? . . C1 C21 3.494(3) ? . . C1 B1 2.599(2) ? . . C2 N1 2.272(2) ? . . C2 C4 2.269(2) ? . . C2 C19 2.606(3) ? . . C2 C21 2.499(3) ? . . C2 C22 2.588(3) ? . . C3 N1 2.289(2) ? . . C3 C1 2.260(3) ? . . C3 C5 2.551(2) ? . . C3 C20 2.583(3) ? . . C3 C21 3.323(4) ? . . C4 N2 2.815(2) ? . . C4 C1 2.232(2) ? . . C4 C2 2.269(2) ? . . C4 C6 2.414(2) ? . . C4 C22 2.592(3) ? . . C4 C27 3.382(3) ? . . C4 B1 2.616(3) ? . . C5 N1 2.425(2) ? . . C5 N2 2.427(2) ? . . C5 C1 3.540(3) ? . . C5 C3 2.551(2) ? . . C5 C7 2.548(2) ? . . C5 C9 3.549(3) ? . . C5 C22 3.190(3) ? . . C5 C23 3.209(3) ? . . C5 B1 3.008(3) ? . . C6 N1 2.829(2) ? . . C6 C4 2.414(2) ? . . C6 C8 2.256(2) ? . . C6 C9 2.229(3) ? . . C6 C23 2.596(3) ? . . C6 C34 3.521(3) ? . . C6 B1 2.627(3) ? . . C7 N2 2.290(2) ? . . C7 C5 2.548(2) ? . . C7 C9 2.261(3) ? . . C7 C24 2.591(3) ? . . C7 C25 3.436(4) ? . . C8 N2 2.273(2) ? . . C8 C6 2.256(2) ? . . C8 C23 2.595(3) ? . . C8 C25 2.501(4) ? . . C8 C26 2.597(3) ? . . C9 N3 3.266(2) ? . . C9 N4 3.139(2) ? . . C9 C5 3.549(3) ? . . C9 C6 2.229(3) ? . . C9 C7 2.261(3) ? . . C9 C24 2.589(3) ? . . C9 C25 3.365(4) ? . . C9 B1 2.618(2) ? . . C10 N1 3.151(2) ? . . C10 N2 3.253(2) ? . . C10 C12 2.260(3) ? . . C10 C13 2.224(3) ? . . C10 C14 3.531(3) ? . . C10 C28 2.605(3) ? . . C10 C29 3.528(3) ? . . C10 B1 2.610(2) ? . . C11 N3 2.269(2) ? . . C11 C13 2.256(3) ? . . C11 C27 2.605(3) ? . . C11 C29 2.517(3) ? . . C11 C30 2.594(4) ? . . C12 N3 2.287(2) ? . . C12 C10 2.260(3) ? . . C12 C14 2.543(3) ? . . C12 C28 2.584(3) ? . . C12 C29 3.341(3) ? . . C13 N4 2.826(2) ? . . C13 C10 2.224(3) ? . . C13 C11 2.256(3) ? . . C13 C15 2.417(2) ? . . C13 C19 3.560(3) ? . . C13 C26 3.564(3) ? . . C13 C30 2.589(3) ? . . C13 B1 2.615(3) ? . . C14 N3 2.414(2) ? . . C14 N4 2.422(2) ? . . C14 C10 3.531(3) ? . . C14 C12 2.543(3) ? . . C14 C16 2.546(3) ? . . C14 C18 3.542(3) ? . . C14 C26 3.563(3) ? . . C14 C30 3.188(3) ? . . C14 C31 3.183(3) ? . . C14 B1 2.991(3) ? . . C15 N3 2.822(2) ? . . C15 C13 2.417(2) ? . . C15 C17 2.257(3) ? . . C15 C18 2.227(3) ? . . C15 C26 3.377(3) ? . . C15 C31 2.575(3) ? . . C15 B1 2.612(3) ? . . C16 N4 2.285(3) ? . . C16 C14 2.546(3) ? . . C16 C18 2.259(3) ? . . C16 C32 2.600(3) ? . . C16 C33 3.432(6) ? . . C16 C35 3.401(8) ? . . C17 N4 2.266(2) ? . . C17 C15 2.257(3) ? . . C17 C31 2.584(3) ? . . C17 C33 2.444(6) ? . . C17 C34 2.596(4) ? . . C17 C35 2.532(7) ? . . C18 N1 3.233(2) ? . . C18 N2 3.154(2) ? . . C18 C14 3.542(3) ? . . C18 C15 2.227(3) ? . . C18 C16 2.259(3) ? . . C18 C32 2.588(3) ? . . C18 C33 3.220(7) ? . . C18 C35 3.463(6) ? . . C18 B1 2.613(3) ? . . C19 N1 2.504(2) ? . . C19 N3 3.202(2) ? . . C19 N4 3.252(2) ? . . C19 C2 2.606(3) ? . . C19 C13 3.560(3) ? . . C19 C20 3.196(3) ? . . C19 B1 3.104(3) ? . . C20 C1 2.598(2) ? . . C20 C3 2.583(3) ? . . C20 C19 3.196(3) ? . . C20 C22 3.203(3) ? . . C21 C1 3.494(3) ? . . C21 C2 2.499(3) ? . . C21 C3 3.323(4) ? . . C22 C2 2.588(3) ? . . C22 C4 2.592(3) ? . . C22 C5 3.190(3) ? . . C22 C20 3.203(3) ? . . C22 C27 3.564(3) ? . 3_666 C23 C5 3.209(3) ? . . C23 C6 2.596(3) ? . . C23 C8 2.595(3) ? . . C23 C24 3.198(4) ? . . C24 C7 2.591(3) ? . . C24 C9 2.589(3) ? . . C24 C23 3.198(4) ? . . C24 C26 3.184(3) ? . . C25 C7 3.436(4) ? . . C25 C8 2.501(4) ? . . C25 C9 3.365(4) ? . . C26 N2 2.517(2) ? . . C26 N3 3.339(2) ? . . C26 N4 3.160(2) ? . . C26 C8 2.597(3) ? . . C26 C13 3.564(3) ? . . C26 C14 3.563(3) ? . . C26 C15 3.377(3) ? . . C26 C24 3.184(3) ? . . C26 B1 3.127(3) ? . . C27 N1 3.130(2) ? . . C27 N2 3.347(2) ? . . C27 N3 2.502(2) ? . . C27 C4 3.382(3) ? . . C27 C11 2.605(3) ? . . C27 C22 3.564(3) ? . 3_666 C27 C28 3.212(3) ? . . C27 B1 3.111(3) ? . . C28 C10 2.605(3) ? . . C28 C12 2.584(3) ? . . C28 C27 3.212(3) ? . . C28 C30 3.201(4) ? . . C29 C10 3.528(3) ? . . C29 C11 2.517(3) ? . . C29 C12 3.341(3) ? . . C30 C11 2.594(4) ? . . C30 C13 2.589(3) ? . . C30 C14 3.188(3) ? . . C30 C28 3.201(4) ? . . C31 C14 3.183(3) ? . . C31 C15 2.575(3) ? . . C31 C17 2.584(3) ? . . C31 C32 3.213(4) ? . . C32 C16 2.600(3) ? . . C32 C18 2.588(3) ? . . C32 C31 3.213(4) ? . . C32 C34 3.180(4) ? . . C33 C16 3.432(6) ? . . C33 C17 2.444(6) ? . . C33 C18 3.220(7) ? . . C33 C34 3.553(7) ? . . C33 C35 3.029(10) ? . . C34 N1 3.254(3) ? . . C34 N2 3.224(3) ? . . C34 N4 2.511(3) ? . . C34 C6 3.521(3) ? . . C34 C17 2.596(4) ? . . C34 C32 3.180(4) ? . . C34 C33 3.553(7) ? . . C34 B1 3.124(3) ? . . C35 C16 3.401(8) ? . . C35 C17 2.532(7) ? . . C35 C18 3.463(6) ? . . C35 C33 3.029(10) ? . . C35 C35 3.069(11) ? . 3_665 B1 C1 2.599(2) ? . . B1 C4 2.616(3) ? . . B1 C5 3.008(3) ? . . B1 C6 2.627(3) ? . . B1 C9 2.618(2) ? . . B1 C10 2.610(2) ? . . B1 C13 2.615(3) ? . . B1 C14 2.991(3) ? . . B1 C15 2.612(3) ? . . B1 C18 2.613(3) ? . . B1 C19 3.104(3) ? . . B1 C26 3.127(3) ? . . B1 C27 3.111(3) ? . . B1 C34 3.124(3) ? . . I1 H1 3.129 ? . 2_755 I1 H4 3.261 ? . 2_755 I1 H7 3.556 ? . 4_564 I1 H10 3.013 ? . 2_655 I1 H12 3.163 ? . 2_655 I1 H13 3.403 ? . 2_655 I1 H25 3.409 ? . 4_564 I1 H30 3.204 ? . 4_564 I1 H33 3.107 ? . . I1 H35 3.060 ? . . I1 H37 3.221 ? . . N1 H1 3.248 ? . . N1 H2 2.674 ? . . N1 H3 2.839 ? . . N1 H12 3.277 ? . . N1 H25 2.822 ? . . N1 H26 2.991 ? . . N1 H42 3.567 ? . . N1 H43 2.604 ? . . N2 H12 3.282 ? . . N2 H21 2.857 ? . . N2 H22 3.264 ? . . N2 H23 2.679 ? . . N2 H26 2.702 ? . . N2 H42 2.881 ? . . N2 H43 3.143 ? . . N3 H2 3.170 ? . . N3 H3 2.825 ? . . N3 H23 2.701 ? . . N3 H24 3.253 ? . . N3 H25 2.841 ? . . N3 H26 2.675 ? . . N3 H35 3.267 ? . . N4 H2 2.623 ? . . N4 H3 3.526 ? . . N4 H21 2.829 ? . . N4 H23 3.062 ? . . N4 H35 3.275 ? . . N4 H42 2.861 ? . . N4 H43 2.674 ? . . N4 H44 3.257 ? . . C1 H1 2.017 ? . . C1 H2 2.018 ? . . C1 H3 2.016 ? . . C1 H4 2.669 ? . . C1 H5 3.265 ? . . C1 H6 3.561 ? . . C1 H7 3.538 ? . . C1 H16 3.099 ? . 2_645 C1 H25 3.145 ? . . C1 H43 3.288 ? . . C2 H1 2.687 ? . . C2 H2 3.258 ? . . C2 H3 3.117 ? . . C2 H4 2.010 ? . . C2 H5 2.010 ? . . C2 H6 2.905 ? . . C2 H7 2.511 ? . . C2 H8 3.256 ? . . C2 H9 2.963 ? . . C2 H10 3.310 ? . . C2 H11 2.754 ? . . C2 H16 2.972 ? . 2_645 C2 H22 3.269 ? . 2_645 C2 H25 3.492 ? . . C3 H4 3.294 ? . . C3 H5 2.735 ? . . C3 H7 2.978 ? . . C3 H9 2.021 ? . . C3 H10 2.025 ? . . C3 H11 2.025 ? . . C3 H12 2.790 ? . . C3 H22 2.965 ? . 2_645 C3 H25 3.395 ? . . C3 H43 3.591 ? . . C4 H9 3.063 ? . . C4 H9 3.443 ? . 3_666 C4 H10 2.677 ? . . C4 H11 3.280 ? . . C4 H12 2.022 ? . . C4 H22 3.340 ? . 2_645 C4 H25 2.980 ? . . C4 H26 3.011 ? . . C4 H43 2.800 ? . . C5 H9 3.186 ? . 3_666 C5 H10 2.858 ? . . C5 H13 2.852 ? . . C5 H25 3.530 ? . . C5 H26 2.949 ? . . C5 H42 3.460 ? . . C5 H43 3.088 ? . . C6 H12 2.037 ? . . C6 H13 2.675 ? . . C6 H14 3.111 ? . . C6 H15 3.248 ? . . C6 H26 2.805 ? . . C6 H41 3.358 ? . 2_655 C6 H42 3.030 ? . . C6 H43 3.245 ? . . C7 H12 2.792 ? . . C7 H13 2.030 ? . . C7 H14 2.028 ? . . C7 H15 2.029 ? . . C7 H16 3.277 ? . . C7 H17 2.697 ? . . C7 H20 3.153 ? . . C7 H39 3.119 ? . 2_655 C7 H41 3.275 ? . 2_655 C7 H42 3.546 ? . . C8 H13 3.328 ? . . C8 H14 2.925 ? . . C8 H15 2.783 ? . . C8 H16 2.019 ? . . C8 H17 2.020 ? . . C8 H18 3.266 ? . . C8 H19 2.907 ? . . C8 H20 2.520 ? . . C8 H21 3.093 ? . . C8 H22 2.684 ? . . C8 H23 3.253 ? . . C8 H39 3.167 ? . 2_655 C9 H16 2.720 ? . . C9 H17 3.306 ? . . C9 H19 3.409 ? . . C9 H20 3.363 ? . . C9 H21 2.018 ? . . C9 H22 2.021 ? . . C9 H23 2.015 ? . . C9 H26 3.516 ? . . C9 H42 3.301 ? . . C9 H43 3.444 ? . 2_655 C9 H44 3.329 ? . 2_655 C10 H3 3.271 ? . . C10 H23 3.456 ? . . C10 H24 2.021 ? . . C10 H25 2.020 ? . . C10 H26 2.020 ? . . C10 H27 2.787 ? . . C10 H28 3.297 ? . . C10 H31 3.578 ? . . C10 H44 3.072 ? . 2_655 C11 H24 2.697 ? . . C11 H25 3.108 ? . . C11 H26 3.266 ? . . C11 H27 2.105 ? . . C11 H28 2.078 ? . . C11 H29 3.274 ? . . C11 H30 2.929 ? . . C11 H31 2.536 ? . . C11 H32 2.712 ? . . C11 H33 3.279 ? . . C11 H34 3.049 ? . . C11 H42 3.341 ? . 2_655 C11 H44 3.453 ? . 2_655 C12 H23 3.544 ? . . C12 H27 3.343 ? . . C12 H28 2.823 ? . . C12 H31 3.010 ? . . C12 H32 2.029 ? . . C12 H33 2.028 ? . . C12 H34 2.023 ? . . C12 H35 2.778 ? . . C13 H2 3.331 ? . . C13 H3 3.042 ? . . C13 H23 2.747 ? . . C13 H32 3.315 ? . . C13 H33 2.721 ? . . C13 H34 2.982 ? . . C13 H35 2.022 ? . . C14 H2 3.196 ? . . C14 H3 3.482 ? . . C14 H15 3.326 ? . 1_655 C14 H21 3.393 ? . . C14 H23 2.913 ? . . C14 H33 2.947 ? . . C14 H34 3.454 ? . . C14 H36 3.429 ? . . C14 H37 2.949 ? . . C15 H2 2.855 ? . . C15 H21 2.927 ? . . C15 H23 3.069 ? . . C15 H35 2.030 ? . . C15 H36 2.958 ? . . C15 H37 2.713 ? . . C15 H38 3.305 ? . . C16 H21 3.374 ? . . C16 H35 2.786 ? . . C16 H36 2.014 ? . . C16 H37 2.014 ? . . C16 H38 2.016 ? . . C16 H39 3.425 ? . . C16 H40 3.500 ? . . C16 H140 3.068 ? . . C17 H21 3.529 ? . . C17 H36 3.064 ? . . C17 H37 3.261 ? . . C17 H38 2.694 ? . . C17 H39 2.428 ? . . C17 H40 2.866 ? . . C17 H41 3.257 ? . . C17 H42 3.092 ? . . C17 H43 3.269 ? . . C17 H44 2.697 ? . . C17 H139 3.322 ? . . C17 H140 2.545 ? . . C17 H141 2.965 ? . . C18 H2 3.286 ? . . C18 H21 3.207 ? . . C18 H39 2.814 ? . . C18 H42 2.022 ? . . C18 H43 2.027 ? . . C18 H44 2.025 ? . . C18 H140 3.492 ? . . C18 H141 3.540 ? . . C19 H4 2.814 ? . . C19 H6 3.272 ? . 3_766 C19 H13 3.351 ? . 1_655 C19 H15 3.479 ? . 1_655 C19 H16 3.409 ? . 2_645 C19 H33 3.578 ? . 2_745 C20 H1 2.812 ? . . C20 H6 2.028 ? . . C20 H7 2.031 ? . . C20 H8 2.032 ? . . C20 H9 3.415 ? . . C20 H11 2.985 ? . . C20 H16 3.181 ? . 2_645 C20 H18 3.514 ? . 2_645 C20 H19 3.133 ? . 2_645 C20 H30 3.488 ? . 3_766 C20 H31 3.427 ? . 3_766 C20 H40 3.510 ? . 4_555 C21 H3 3.168 ? . 3_766 C21 H4 2.023 ? . . C21 H5 2.024 ? . . C21 H6 3.276 ? . 3_766 C21 H9 3.468 ? . . C21 H11 3.569 ? . . C21 H13 3.383 ? . 3_666 C21 H14 3.268 ? . 3_666 C21 H31 3.382 ? . 3_766 C21 H40 3.296 ? . 4_555 C21 H41 3.447 ? . 4_555 C22 H5 2.979 ? . . C22 H7 3.183 ? . . C22 H9 3.548 ? . 3_666 C22 H12 2.953 ? . . C22 H22 3.302 ? . 2_645 C22 H24 3.403 ? . 3_666 C22 H25 3.320 ? . 3_666 C22 H26 3.369 ? . 3_666 C22 H41 3.041 ? . 4_555 C22 H139 3.472 ? . 4_555 C23 H2 3.539 ? . 1_455 C23 H3 3.285 ? . 1_455 C23 H7 3.446 ? . 3_666 C23 H8 3.285 ? . 3_666 C23 H12 2.976 ? . . C23 H17 2.860 ? . . C23 H20 3.557 ? . . C23 H32 3.303 ? . 2_645 C23 H39 3.441 ? . 2_655 C23 H41 3.490 ? . 2_655 C24 H4 3.464 ? . 2_655 C24 H14 3.343 ? . . C24 H15 3.018 ? . . C24 H18 2.043 ? . . C24 H19 2.028 ? . . C24 H20 2.040 ? . . C24 H22 2.806 ? . . C24 H39 3.594 ? . 2_655 C25 H4 3.299 ? . 2_655 C25 H5 3.157 ? . 2_655 C25 H15 3.397 ? . . C25 H16 2.031 ? . . C25 H17 2.021 ? . . C25 H22 3.371 ? . . C25 H28 3.251 ? . 2_645 C25 H29 3.504 ? . 4_464 C25 H30 3.467 ? . 4_464 C25 H36 3.200 ? . 1_455 C25 H37 3.487 ? . 1_455 C26 H16 2.914 ? . . C26 H19 3.391 ? . . C26 H43 3.113 ? . 2_655 C26 H44 3.546 ? . 2_655 C26 H139 3.515 ? . 3_665 C27 H9 3.218 ? . 3_666 C27 H10 3.335 ? . 3_666 C27 H11 3.559 ? . 3_666 C27 H27 2.973 ? . . C27 H41 3.342 ? . 2_655 C27 H44 3.129 ? . 2_655 C27 H141 3.333 ? . 2_655 C28 H20 3.265 ? . 2_655 C28 H24 2.833 ? . . C28 H29 2.035 ? . . C28 H30 2.034 ? . . C28 H31 2.035 ? . . C28 H32 2.874 ? . . C28 H34 3.575 ? . . C28 H42 3.451 ? . 2_655 C28 H141 3.531 ? . 2_655 C29 H5 3.505 ? . 3_766 C29 H8 3.426 ? . 3_766 C29 H18 3.257 ? . 4_665 C29 H27 2.250 ? . . C29 H28 2.058 ? . . C29 H32 3.388 ? . . C29 H36 3.175 ? . 2_755 C29 H37 3.301 ? . 4_565 C29 H38 3.592 ? . 4_565 C29 H40 3.299 ? . 2_755 C30 H2 3.520 ? . 2_755 C30 H13 3.580 ? . 2_655 C30 H15 3.403 ? . 2_655 C30 H17 3.278 ? . 1_655 C30 H28 3.075 ? . . C30 H31 3.213 ? . . C30 H35 2.943 ? . . C30 H40 3.530 ? . 2_755 C31 H18 3.098 ? . 1_655 C31 H29 3.143 ? . 2_745 C31 H29 3.438 ? . 4_564 C31 H30 3.400 ? . 4_564 C31 H35 2.947 ? . . C31 H140 3.333 ? . . C32 H11 3.271 ? . 4_554 C32 H24 3.426 ? . 2_645 C32 H38 2.876 ? . . C32 H39 2.108 ? . . C32 H40 2.103 ? . . C32 H41 2.121 ? . . C32 H44 2.811 ? . . C32 H139 2.143 ? . . C32 H140 2.144 ? . . C32 H140 3.586 ? . 3_665 C32 H141 2.149 ? . . C33 H5 3.377 ? . 4_554 C33 H8 3.235 ? . 4_554 C33 H11 3.154 ? . 4_554 C33 H14 3.088 ? . 2_645 C33 H26 3.274 ? . 2_645 C33 H31 3.408 ? . 2_745 C33 H34 3.190 ? . 2_745 C33 H44 2.982 ? . . C33 H139 3.280 ? . . C33 H141 3.424 ? . . C34 H22 3.577 ? . 2_645 C34 H23 3.368 ? . 2_645 C34 H27 3.589 ? . 2_645 C34 H39 3.044 ? . . C35 H11 3.217 ? . 4_554 C35 H24 3.157 ? . 2_645 C35 H27 3.449 ? . 2_645 C35 H38 3.197 ? . . C35 H40 3.509 ? . . C35 H41 3.244 ? . . C35 H44 3.582 ? . . C35 H139 3.355 ? . 3_665 C35 H140 2.191 ? . 3_665 C35 H141 3.335 ? . 3_665 B1 H2 2.916 ? . . B1 H3 3.193 ? . . B1 H21 3.254 ? . . B1 H23 2.912 ? . . B1 H25 3.254 ? . . B1 H26 2.884 ? . . B1 H42 3.248 ? . . B1 H43 2.908 ? . . H1 I1 3.129 ? . 2_745 H1 N1 3.248 ? . . H1 C1 2.017 ? . . H1 C2 2.687 ? . . H1 C20 2.812 ? . . H1 H2 1.552 ? . . H1 H3 1.553 ? . . H1 H4 2.195 ? . . H1 H5 3.564 ? . . H1 H6 3.353 ? . . H1 H6 3.038 ? . 3_766 H1 H13 3.093 ? . 1_655 H1 H15 3.583 ? . 1_655 H1 H16 3.152 ? . 2_645 H1 H17 3.531 ? . 2_645 H1 H33 3.095 ? . 2_745 H2 N1 2.674 ? . . H2 N3 3.170 ? . . H2 N4 2.623 ? . . H2 C1 2.018 ? . . H2 C2 3.258 ? . . H2 C13 3.331 ? . . H2 C14 3.196 ? . . H2 C15 2.855 ? . . H2 C18 3.286 ? . . H2 C23 3.539 ? . 1_655 H2 C30 3.520 ? . 2_745 H2 B1 2.916 ? . . H2 H1 1.552 ? . . H2 H3 1.552 ? . . H2 H4 3.527 ? . . H2 H13 3.337 ? . 1_655 H2 H15 3.097 ? . 1_655 H2 H16 3.383 ? . 2_645 H2 H32 3.354 ? . 2_745 H2 H33 3.172 ? . 2_745 H2 H34 3.451 ? . 2_745 H3 N1 2.839 ? . . H3 N3 2.825 ? . . H3 N4 3.526 ? . . H3 C1 2.016 ? . . H3 C2 3.117 ? . . H3 C10 3.271 ? . . H3 C13 3.042 ? . . H3 C14 3.482 ? . . H3 C21 3.168 ? . 3_766 H3 C23 3.285 ? . 1_655 H3 B1 3.193 ? . . H3 H1 1.553 ? . . H3 H2 1.552 ? . . H3 H4 3.338 ? . . H3 H6 2.727 ? . 3_766 H3 H7 3.491 ? . 3_766 H3 H8 2.853 ? . 3_766 H3 H13 3.073 ? . 1_655 H3 H14 3.019 ? . 1_655 H3 H15 3.212 ? . 1_655 H3 H25 3.565 ? . . H4 I1 3.261 ? . 2_745 H4 C1 2.669 ? . . H4 C2 2.010 ? . . H4 C3 3.294 ? . . H4 C19 2.814 ? . . H4 C21 2.023 ? . . H4 C24 3.464 ? . 2_645 H4 C25 3.299 ? . 2_645 H4 H1 2.195 ? . . H4 H2 3.527 ? . . H4 H3 3.338 ? . . H4 H5 1.552 ? . . H4 H6 2.178 ? . . H4 H6 3.477 ? . 3_766 H4 H7 2.746 ? . . H4 H8 2.478 ? . . H4 H16 2.925 ? . 2_645 H4 H18 2.996 ? . 2_645 H4 H19 3.040 ? . 2_645 H4 H30 3.033 ? . 3_766 H4 H31 3.389 ? . 3_766 H5 C1 3.265 ? . . H5 C2 2.010 ? . . H5 C3 2.735 ? . . H5 C21 2.024 ? . . H5 C22 2.979 ? . . H5 C25 3.157 ? . 2_645 H5 C29 3.505 ? . 3_766 H5 C33 3.377 ? . 4_555 H5 H1 3.564 ? . . H5 H4 1.552 ? . . H5 H6 2.740 ? . . H5 H7 2.478 ? . . H5 H8 2.176 ? . . H5 H9 3.287 ? . . H5 H11 2.493 ? . . H5 H16 3.092 ? . 2_645 H5 H18 3.170 ? . 2_645 H5 H19 2.486 ? . 2_645 H5 H22 3.546 ? . 2_645 H5 H30 3.268 ? . 3_766 H5 H31 3.002 ? . 3_766 H5 H40 2.843 ? . 4_555 H5 H41 3.148 ? . 4_555 H6 C1 3.561 ? . . H6 C2 2.905 ? . . H6 C19 3.272 ? . 3_766 H6 C20 2.028 ? . . H6 C21 3.276 ? . 3_766 H6 H1 3.353 ? . . H6 H1 3.038 ? . 3_766 H6 H3 2.727 ? . 3_766 H6 H4 2.178 ? . . H6 H4 3.477 ? . 3_766 H6 H5 2.740 ? . . H6 H6 2.387 ? . 3_766 H6 H7 1.551 ? . . H6 H8 1.552 ? . . H7 I1 3.556 ? . 4_565 H7 C1 3.538 ? . . H7 C2 2.511 ? . . H7 C3 2.978 ? . . H7 C20 2.031 ? . . H7 C22 3.183 ? . . H7 C23 3.446 ? . 3_666 H7 H3 3.491 ? . 3_766 H7 H4 2.746 ? . . H7 H5 2.478 ? . . H7 H6 1.551 ? . . H7 H8 1.552 ? . . H7 H9 2.800 ? . . H7 H11 3.280 ? . . H7 H12 3.110 ? . 3_666 H7 H13 2.910 ? . 3_666 H7 H14 3.128 ? . 3_666 H7 H40 3.503 ? . 4_555 H7 H41 3.215 ? . 4_555 H8 C2 3.256 ? . . H8 C20 2.032 ? . . H8 C23 3.285 ? . 3_666 H8 C29 3.426 ? . 3_766 H8 C33 3.235 ? . 4_555 H8 H3 2.853 ? . 3_766 H8 H4 2.478 ? . . H8 H5 2.176 ? . . H8 H6 1.552 ? . . H8 H7 1.552 ? . . H8 H13 3.115 ? . 3_666 H8 H14 2.601 ? . 3_666 H8 H30 3.372 ? . 3_766 H8 H31 2.652 ? . 3_766 H8 H40 2.576 ? . 4_555 H8 H41 3.025 ? . 4_555 H9 C2 2.963 ? . . H9 C3 2.021 ? . . H9 C4 3.063 ? . . H9 C4 3.443 ? . 3_666 H9 C5 3.186 ? . 3_666 H9 C20 3.415 ? . . H9 C21 3.468 ? . . H9 C22 3.548 ? . 3_666 H9 C27 3.218 ? . 3_666 H9 H5 3.287 ? . . H9 H7 2.800 ? . . H9 H9 3.069 ? . 3_666 H9 H10 1.552 ? . . H9 H10 3.501 ? . 3_666 H9 H11 1.552 ? . . H9 H12 3.337 ? . . H9 H12 3.009 ? . 3_666 H9 H24 3.302 ? . 3_666 H9 H25 2.963 ? . 3_666 H9 H26 2.858 ? . 3_666 H9 H41 2.730 ? . 4_555 H10 I1 3.013 ? . 2_645 H10 C2 3.310 ? . . H10 C3 2.025 ? . . H10 C4 2.677 ? . . H10 C5 2.858 ? . . H10 C27 3.335 ? . 3_666 H10 H9 1.552 ? . . H10 H9 3.501 ? . 3_666 H10 H11 1.551 ? . . H10 H12 2.379 ? . . H10 H22 3.301 ? . 2_645 H10 H24 3.117 ? . 3_666 H10 H25 2.942 ? . 3_666 H10 H26 3.401 ? . 3_666 H10 H139 3.551 ? . 4_555 H11 C2 2.754 ? . . H11 C3 2.025 ? . . H11 C4 3.280 ? . . H11 C20 2.985 ? . . H11 C21 3.569 ? . . H11 C27 3.559 ? . 3_666 H11 C32 3.271 ? . 4_555 H11 C33 3.154 ? . 4_555 H11 C35 3.217 ? . 4_555 H11 H5 2.493 ? . . H11 H7 3.280 ? . . H11 H9 1.552 ? . . H11 H10 1.551 ? . . H11 H21 3.512 ? . 2_645 H11 H22 3.046 ? . 2_645 H11 H24 3.213 ? . 3_666 H11 H25 3.557 ? . 3_666 H11 H26 3.317 ? . 3_666 H11 H40 3.379 ? . 4_555 H11 H41 2.498 ? . 4_555 H11 H139 2.610 ? . 4_555 H11 H141 3.392 ? . 4_555 H12 I1 3.163 ? . 2_645 H12 N1 3.277 ? . . H12 N2 3.282 ? . . H12 C3 2.790 ? . . H12 C4 2.022 ? . . H12 C6 2.037 ? . . H12 C7 2.792 ? . . H12 C22 2.953 ? . . H12 C23 2.976 ? . . H12 H7 3.110 ? . 3_666 H12 H9 3.337 ? . . H12 H9 3.009 ? . 3_666 H12 H10 2.379 ? . . H12 H13 2.376 ? . . H12 H14 3.446 ? . . H12 H26 3.557 ? . . H13 I1 3.403 ? . 2_645 H13 C5 2.852 ? . . H13 C6 2.675 ? . . H13 C7 2.030 ? . . H13 C8 3.328 ? . . H13 C19 3.351 ? . 1_455 H13 C21 3.383 ? . 3_666 H13 C30 3.580 ? . 2_645 H13 H1 3.093 ? . 1_455 H13 H2 3.337 ? . 1_455 H13 H3 3.073 ? . 1_455 H13 H7 2.910 ? . 3_666 H13 H8 3.115 ? . 3_666 H13 H12 2.376 ? . . H13 H14 1.553 ? . . H13 H15 1.552 ? . . H13 H32 3.182 ? . 2_645 H13 H33 3.088 ? . 2_645 H14 C6 3.111 ? . . H14 C7 2.028 ? . . H14 C8 2.925 ? . . H14 C21 3.268 ? . 3_666 H14 C24 3.343 ? . . H14 C33 3.088 ? . 2_655 H14 H3 3.019 ? . 1_455 H14 H7 3.128 ? . 3_666 H14 H8 2.601 ? . 3_666 H14 H12 3.446 ? . . H14 H13 1.553 ? . . H14 H15 1.552 ? . . H14 H17 2.808 ? . . H14 H34 2.864 ? . 1_455 H14 H39 2.840 ? . 2_655 H14 H40 2.915 ? . 2_655 H14 H41 2.969 ? . 2_655 H15 C6 3.248 ? . . H15 C7 2.029 ? . . H15 C8 2.783 ? . . H15 C14 3.326 ? . 1_455 H15 C19 3.479 ? . 1_455 H15 C24 3.018 ? . . H15 C25 3.397 ? . . H15 C30 3.403 ? . 2_645 H15 H1 3.583 ? . 1_455 H15 H2 3.097 ? . 1_455 H15 H3 3.212 ? . 1_455 H15 H13 1.552 ? . . H15 H14 1.552 ? . . H15 H17 2.625 ? . . H15 H20 3.000 ? . . H15 H32 2.666 ? . 2_645 H15 H33 3.292 ? . 2_645 H15 H35 3.125 ? . 1_455 H16 C1 3.099 ? . 2_655 H16 C2 2.972 ? . 2_655 H16 C7 3.277 ? . . H16 C8 2.019 ? . . H16 C9 2.720 ? . . H16 C19 3.409 ? . 2_655 H16 C20 3.181 ? . 2_655 H16 C25 2.031 ? . . H16 C26 2.914 ? . . H16 H1 3.152 ? . 2_655 H16 H2 3.383 ? . 2_655 H16 H4 2.925 ? . 2_655 H16 H5 3.092 ? . 2_655 H16 H17 1.552 ? . . H16 H18 2.491 ? . . H16 H19 2.185 ? . . H16 H20 2.760 ? . . H16 H21 3.464 ? . . H16 H22 2.300 ? . . H16 H23 3.596 ? . . H16 H43 3.319 ? . 2_655 H17 C7 2.697 ? . . H17 C8 2.020 ? . . H17 C9 3.306 ? . . H17 C23 2.860 ? . . H17 C25 2.021 ? . . H17 C30 3.278 ? . 1_455 H17 H1 3.531 ? . 2_655 H17 H14 2.808 ? . . H17 H15 2.625 ? . . H17 H16 1.552 ? . . H17 H18 2.181 ? . . H17 H19 2.738 ? . . H17 H20 2.483 ? . . H17 H33 2.948 ? . 1_455 H17 H34 2.761 ? . 1_455 H17 H35 2.813 ? . 1_455 H17 H39 3.313 ? . 2_655 H18 C8 3.266 ? . . H18 C20 3.514 ? . 2_655 H18 C24 2.043 ? . . H18 C29 3.257 ? . 4_464 H18 C31 3.098 ? . 1_455 H18 H4 2.996 ? . 2_655 H18 H5 3.170 ? . 2_655 H18 H16 2.491 ? . . H18 H17 2.181 ? . . H18 H19 1.551 ? . . H18 H20 1.552 ? . . H18 H29 3.000 ? . 4_464 H18 H30 2.709 ? . 4_464 H18 H35 3.059 ? . 1_455 H18 H36 2.679 ? . 1_455 H18 H37 2.638 ? . 1_455 H19 C8 2.907 ? . . H19 C9 3.409 ? . . H19 C20 3.133 ? . 2_655 H19 C24 2.028 ? . . H19 C26 3.391 ? . . H19 H4 3.040 ? . 2_655 H19 H5 2.486 ? . 2_655 H19 H16 2.185 ? . . H19 H17 2.738 ? . . H19 H18 1.551 ? . . H19 H20 1.552 ? . . H19 H21 3.333 ? . . H19 H22 2.959 ? . . H19 H28 3.536 ? . 2_645 H19 H29 3.296 ? . 4_464 H19 H30 3.401 ? . 4_464 H19 H139 3.441 ? . 3_665 H20 C7 3.153 ? . . H20 C8 2.520 ? . . H20 C9 3.363 ? . . H20 C23 3.557 ? . . H20 C24 2.040 ? . . H20 C28 3.265 ? . 2_645 H20 H15 3.000 ? . . H20 H16 2.760 ? . . H20 H17 2.483 ? . . H20 H18 1.552 ? . . H20 H19 1.552 ? . . H20 H27 3.267 ? . 2_645 H20 H28 2.331 ? . 2_645 H20 H29 3.452 ? . 2_645 H20 H32 3.492 ? . 2_645 H20 H36 2.835 ? . 1_455 H20 H37 3.545 ? . 1_455 H21 N2 2.857 ? . . H21 N4 2.829 ? . . H21 C8 3.093 ? . . H21 C9 2.018 ? . . H21 C14 3.393 ? . . H21 C15 2.927 ? . . H21 C16 3.374 ? . . H21 C17 3.529 ? . . H21 C18 3.207 ? . . H21 B1 3.254 ? . . H21 H11 3.512 ? . 2_655 H21 H16 3.464 ? . . H21 H19 3.333 ? . . H21 H22 1.552 ? . . H21 H23 1.552 ? . . H21 H139 2.749 ? . 3_665 H22 N2 3.264 ? . . H22 C2 3.269 ? . 2_655 H22 C3 2.965 ? . 2_655 H22 C4 3.340 ? . 2_655 H22 C8 2.684 ? . . H22 C9 2.021 ? . . H22 C22 3.302 ? . 2_655 H22 C24 2.806 ? . . H22 C25 3.371 ? . . H22 C34 3.577 ? . 2_655 H22 H5 3.546 ? . 2_655 H22 H10 3.301 ? . 2_655 H22 H11 3.046 ? . 2_655 H22 H16 2.300 ? . . H22 H19 2.959 ? . . H22 H21 1.552 ? . . H22 H23 1.551 ? . . H22 H43 2.773 ? . 2_655 H22 H44 3.569 ? . 2_655 H22 H139 3.441 ? . 3_665 H23 N2 2.679 ? . . H23 N3 2.701 ? . . H23 N4 3.062 ? . . H23 C8 3.253 ? . . H23 C9 2.015 ? . . H23 C10 3.456 ? . . H23 C12 3.544 ? . . H23 C13 2.747 ? . . H23 C14 2.913 ? . . H23 C15 3.069 ? . . H23 C34 3.368 ? . 2_655 H23 B1 2.912 ? . . H23 H16 3.596 ? . . H23 H21 1.552 ? . . H23 H22 1.551 ? . . H23 H35 3.484 ? . . H23 H43 2.820 ? . 2_655 H23 H44 3.172 ? . 2_655 H24 N3 3.253 ? . . H24 C10 2.021 ? . . H24 C11 2.697 ? . . H24 C22 3.403 ? . 3_666 H24 C28 2.833 ? . . H24 C32 3.426 ? . 2_655 H24 C35 3.157 ? . 2_655 H24 H9 3.302 ? . 3_666 H24 H10 3.117 ? . 3_666 H24 H11 3.213 ? . 3_666 H24 H25 1.553 ? . . H24 H26 1.552 ? . . H24 H27 2.345 ? . . H24 H28 3.568 ? . . H24 H30 3.357 ? . . H24 H41 3.256 ? . 2_655 H24 H44 3.034 ? . 2_655 H24 H139 3.382 ? . 2_655 H24 H141 2.436 ? . 2_655 H25 I1 3.409 ? . 4_565 H25 N1 2.822 ? . . H25 N3 2.841 ? . . H25 C1 3.145 ? . . H25 C2 3.492 ? . . H25 C3 3.395 ? . . H25 C4 2.980 ? . . H25 C5 3.530 ? . . H25 C10 2.020 ? . . H25 C11 3.108 ? . . H25 C22 3.320 ? . 3_666 H25 B1 3.254 ? . . H25 H3 3.565 ? . . H25 H9 2.963 ? . 3_666 H25 H10 2.942 ? . 3_666 H25 H11 3.557 ? . 3_666 H25 H24 1.553 ? . . H25 H26 1.552 ? . . H25 H27 3.569 ? . . H26 N1 2.991 ? . . H26 N2 2.702 ? . . H26 N3 2.675 ? . . H26 C4 3.011 ? . . H26 C5 2.949 ? . . H26 C6 2.805 ? . . H26 C9 3.516 ? . . H26 C10 2.020 ? . . H26 C11 3.266 ? . . H26 C22 3.369 ? . 3_666 H26 C33 3.274 ? . 2_655 H26 B1 2.884 ? . . H26 H9 2.858 ? . 3_666 H26 H10 3.401 ? . 3_666 H26 H11 3.317 ? . 3_666 H26 H12 3.557 ? . . H26 H24 1.552 ? . . H26 H25 1.552 ? . . H26 H39 3.380 ? . 2_655 H26 H41 2.596 ? . 2_655 H26 H44 2.811 ? . 2_655 H26 H141 3.520 ? . 2_655 H27 C10 2.787 ? . . H27 C11 2.105 ? . . H27 C12 3.343 ? . . H27 C27 2.973 ? . . H27 C29 2.250 ? . . H27 C34 3.589 ? . 2_655 H27 C35 3.449 ? . 2_655 H27 H20 3.267 ? . 2_655 H27 H24 2.345 ? . . H27 H25 3.569 ? . . H27 H28 1.396 ? . . H27 H29 2.628 ? . . H27 H30 2.472 ? . . H27 H31 2.971 ? . . H27 H37 3.377 ? . 4_565 H27 H38 3.114 ? . 4_565 H27 H42 2.990 ? . 2_655 H27 H44 3.337 ? . 2_655 H27 H141 2.497 ? . 2_655 H28 C10 3.297 ? . . H28 C11 2.078 ? . . H28 C12 2.823 ? . . H28 C25 3.251 ? . 2_655 H28 C29 2.058 ? . . H28 C30 3.075 ? . . H28 H19 3.536 ? . 2_655 H28 H20 2.331 ? . 2_655 H28 H24 3.568 ? . . H28 H27 1.396 ? . . H28 H29 2.196 ? . . H28 H30 2.761 ? . . H28 H31 2.556 ? . . H28 H32 2.494 ? . . H28 H34 3.569 ? . . H28 H36 3.103 ? . 2_755 H28 H42 3.143 ? . 2_655 H29 C11 3.274 ? . . H29 C25 3.504 ? . 4_665 H29 C28 2.035 ? . . H29 C31 3.143 ? . 2_755 H29 C31 3.438 ? . 4_565 H29 H18 3.000 ? . 4_665 H29 H19 3.296 ? . 4_665 H29 H20 3.452 ? . 2_655 H29 H27 2.628 ? . . H29 H28 2.196 ? . . H29 H29 3.347 ? . 3_776 H29 H30 1.552 ? . . H29 H31 1.552 ? . . H29 H32 3.568 ? . . H29 H36 2.490 ? . 2_755 H29 H36 3.340 ? . 4_565 H29 H37 3.163 ? . 4_565 H29 H38 2.935 ? . 2_755 H29 H38 3.228 ? . 4_565 H29 H40 3.423 ? . 2_755 H30 I1 3.204 ? . 4_565 H30 C11 2.929 ? . . H30 C20 3.488 ? . 3_766 H30 C25 3.467 ? . 4_665 H30 C28 2.034 ? . . H30 C31 3.400 ? . 4_565 H30 H4 3.033 ? . 3_766 H30 H5 3.268 ? . 3_766 H30 H8 3.372 ? . 3_766 H30 H18 2.709 ? . 4_665 H30 H19 3.401 ? . 4_665 H30 H24 3.357 ? . . H30 H27 2.472 ? . . H30 H28 2.761 ? . . H30 H29 1.552 ? . . H30 H31 1.552 ? . . H30 H36 3.566 ? . 4_565 H30 H37 2.734 ? . 4_565 H30 H38 3.412 ? . 4_565 H31 C10 3.578 ? . . H31 C11 2.536 ? . . H31 C12 3.010 ? . . H31 C20 3.427 ? . 3_766 H31 C21 3.382 ? . 3_766 H31 C28 2.035 ? . . H31 C30 3.213 ? . . H31 C33 3.408 ? . 2_755 H31 H4 3.389 ? . 3_766 H31 H5 3.002 ? . 3_766 H31 H8 2.652 ? . 3_766 H31 H27 2.971 ? . . H31 H28 2.556 ? . . H31 H29 1.552 ? . . H31 H30 1.552 ? . . H31 H32 3.099 ? . . H31 H34 3.000 ? . . H31 H36 3.217 ? . 2_755 H31 H40 2.427 ? . 2_755 H32 C11 2.712 ? . . H32 C12 2.029 ? . . H32 C13 3.315 ? . . H32 C23 3.303 ? . 2_655 H32 C28 2.874 ? . . H32 C29 3.388 ? . . H32 H2 3.354 ? . 2_755 H32 H13 3.182 ? . 2_655 H32 H15 2.666 ? . 2_655 H32 H20 3.492 ? . 2_655 H32 H28 2.494 ? . . H32 H29 3.568 ? . . H32 H31 3.099 ? . . H32 H33 1.553 ? . . H32 H34 1.552 ? . . H32 H36 3.135 ? . 2_755 H33 I1 3.107 ? . . H33 C11 3.279 ? . . H33 C12 2.028 ? . . H33 C13 2.721 ? . . H33 C14 2.947 ? . . H33 C19 3.578 ? . 2_755 H33 H1 3.095 ? . 2_755 H33 H2 3.172 ? . 2_755 H33 H13 3.088 ? . 2_655 H33 H15 3.292 ? . 2_655 H33 H17 2.948 ? . 1_655 H33 H32 1.553 ? . . H33 H34 1.552 ? . . H33 H35 2.495 ? . . H34 C11 3.049 ? . . H34 C12 2.023 ? . . H34 C13 2.982 ? . . H34 C14 3.454 ? . . H34 C28 3.575 ? . . H34 C33 3.190 ? . 2_755 H34 H2 3.451 ? . 2_755 H34 H14 2.864 ? . 1_655 H34 H17 2.761 ? . 1_655 H34 H28 3.569 ? . . H34 H31 3.000 ? . . H34 H32 1.552 ? . . H34 H33 1.552 ? . . H34 H35 3.133 ? . . H34 H39 2.749 ? . 2_755 H34 H40 2.734 ? . 2_755 H35 I1 3.060 ? . . H35 N3 3.267 ? . . H35 N4 3.275 ? . . H35 C12 2.778 ? . . H35 C13 2.022 ? . . H35 C15 2.030 ? . . H35 C16 2.786 ? . . H35 C30 2.943 ? . . H35 C31 2.947 ? . . H35 H15 3.125 ? . 1_655 H35 H17 2.813 ? . 1_655 H35 H18 3.059 ? . 1_655 H35 H23 3.484 ? . . H35 H33 2.495 ? . . H35 H34 3.133 ? . . H35 H36 3.101 ? . . H35 H37 2.515 ? . . H36 C14 3.429 ? . . H36 C15 2.958 ? . . H36 C16 2.014 ? . . H36 C17 3.064 ? . . H36 C25 3.200 ? . 1_655 H36 C29 3.175 ? . 2_745 H36 H18 2.679 ? . 1_655 H36 H20 2.835 ? . 1_655 H36 H28 3.103 ? . 2_745 H36 H29 2.490 ? . 2_745 H36 H29 3.340 ? . 4_564 H36 H30 3.566 ? . 4_564 H36 H31 3.217 ? . 2_745 H36 H32 3.135 ? . 2_745 H36 H35 3.101 ? . . H36 H37 1.552 ? . . H36 H38 1.552 ? . . H36 H40 3.588 ? . . H37 I1 3.221 ? . . H37 C14 2.949 ? . . H37 C15 2.713 ? . . H37 C16 2.014 ? . . H37 C17 3.261 ? . . H37 C25 3.487 ? . 1_655 H37 C29 3.301 ? . 4_564 H37 H18 2.638 ? . 1_655 H37 H20 3.545 ? . 1_655 H37 H27 3.377 ? . 4_564 H37 H29 3.163 ? . 4_564 H37 H30 2.734 ? . 4_564 H37 H35 2.515 ? . . H37 H36 1.552 ? . . H37 H38 1.552 ? . . H37 H141 3.570 ? . 3_665 H38 C15 3.305 ? . . H38 C16 2.016 ? . . H38 C17 2.694 ? . . H38 C29 3.592 ? . 4_564 H38 C32 2.876 ? . . H38 C35 3.197 ? . . H38 H27 3.114 ? . 4_564 H38 H29 2.935 ? . 2_745 H38 H29 3.228 ? . 4_564 H38 H30 3.412 ? . 4_564 H38 H36 1.552 ? . . H38 H37 1.552 ? . . H38 H40 3.510 ? . . H38 H139 3.409 ? . . H38 H140 2.779 ? . . H38 H141 3.249 ? . 3_665 H39 C7 3.119 ? . 2_645 H39 C8 3.167 ? . 2_645 H39 C16 3.425 ? . . H39 C17 2.428 ? . . H39 C18 2.814 ? . . H39 C23 3.441 ? . 2_645 H39 C24 3.594 ? . 2_645 H39 C32 2.108 ? . . H39 C34 3.044 ? . . H39 H14 2.840 ? . 2_645 H39 H17 3.313 ? . 2_645 H39 H26 3.380 ? . 2_645 H39 H34 2.749 ? . 2_745 H39 H40 1.601 ? . . H39 H41 1.601 ? . . H39 H43 3.372 ? . . H39 H44 2.550 ? . . H40 C16 3.500 ? . . H40 C17 2.866 ? . . H40 C20 3.510 ? . 4_554 H40 C21 3.296 ? . 4_554 H40 C29 3.299 ? . 2_745 H40 C30 3.530 ? . 2_745 H40 C32 2.103 ? . . H40 C35 3.509 ? . . H40 H5 2.843 ? . 4_554 H40 H7 3.503 ? . 4_554 H40 H8 2.576 ? . 4_554 H40 H11 3.379 ? . 4_554 H40 H14 2.915 ? . 2_645 H40 H29 3.423 ? . 2_745 H40 H31 2.427 ? . 2_745 H40 H34 2.734 ? . 2_745 H40 H36 3.588 ? . . H40 H38 3.510 ? . . H40 H39 1.601 ? . . H40 H41 1.600 ? . . H40 H139 3.597 ? . . H41 C6 3.358 ? . 2_645 H41 C7 3.275 ? . 2_645 H41 C17 3.257 ? . . H41 C21 3.447 ? . 4_554 H41 C22 3.041 ? . 4_554 H41 C23 3.490 ? . 2_645 H41 C27 3.342 ? . 2_645 H41 C32 2.121 ? . . H41 C35 3.244 ? . . H41 H5 3.148 ? . 4_554 H41 H7 3.215 ? . 4_554 H41 H8 3.025 ? . 4_554 H41 H9 2.730 ? . 4_554 H41 H11 2.498 ? . 4_554 H41 H14 2.969 ? . 2_645 H41 H24 3.256 ? . 2_645 H41 H26 2.596 ? . 2_645 H41 H39 1.601 ? . . H41 H40 1.600 ? . . H41 H44 3.180 ? . . H41 H139 3.326 ? . . H41 H141 3.473 ? . . H42 N1 3.567 ? . . H42 N2 2.881 ? . . H42 N4 2.861 ? . . H42 C5 3.460 ? . . H42 C6 3.030 ? . . H42 C7 3.546 ? . . H42 C9 3.301 ? . . H42 C11 3.341 ? . 2_645 H42 C17 3.092 ? . . H42 C18 2.022 ? . . H42 C28 3.451 ? . 2_645 H42 B1 3.248 ? . . H42 H27 2.990 ? . 2_645 H42 H28 3.143 ? . 2_645 H42 H43 1.552 ? . . H42 H44 1.552 ? . . H42 H141 3.533 ? . . H43 N1 2.604 ? . . H43 N2 3.143 ? . . H43 N4 2.674 ? . . H43 C1 3.288 ? . . H43 C3 3.591 ? . . H43 C4 2.800 ? . . H43 C5 3.088 ? . . H43 C6 3.245 ? . . H43 C9 3.444 ? . 2_645 H43 C17 3.269 ? . . H43 C18 2.027 ? . . H43 C26 3.113 ? . 2_645 H43 B1 2.908 ? . . H43 H16 3.319 ? . 2_645 H43 H22 2.773 ? . 2_645 H43 H23 2.820 ? . 2_645 H43 H39 3.372 ? . . H43 H42 1.552 ? . . H43 H44 1.552 ? . . H44 N4 3.257 ? . . H44 C9 3.329 ? . 2_645 H44 C10 3.072 ? . 2_645 H44 C11 3.453 ? . 2_645 H44 C17 2.697 ? . . H44 C18 2.025 ? . . H44 C26 3.546 ? . 2_645 H44 C27 3.129 ? . 2_645 H44 C32 2.811 ? . . H44 C33 2.982 ? . . H44 C35 3.582 ? . . H44 H22 3.569 ? . 2_645 H44 H23 3.172 ? . 2_645 H44 H24 3.034 ? . 2_645 H44 H26 2.811 ? . 2_645 H44 H27 3.337 ? . 2_645 H44 H39 2.550 ? . . H44 H41 3.180 ? . . H44 H42 1.552 ? . . H44 H43 1.552 ? . . H44 H141 3.255 ? . . H139 C17 3.322 ? . . H139 C22 3.472 ? . 4_554 H139 C26 3.515 ? . 3_665 H139 C32 2.143 ? . . H139 C33 3.280 ? . . H139 C35 3.355 ? . 3_665 H139 H10 3.551 ? . 4_554 H139 H11 2.610 ? . 4_554 H139 H19 3.441 ? . 3_665 H139 H21 2.749 ? . 3_665 H139 H22 3.441 ? . 3_665 H139 H24 3.382 ? . 2_645 H139 H38 3.409 ? . . H139 H40 3.597 ? . . H139 H41 3.326 ? . . H139 H140 1.602 ? . . H139 H140 2.451 ? . 3_665 H139 H141 1.601 ? . . H139 H141 3.510 ? . 3_665 H140 C16 3.068 ? . . H140 C17 2.545 ? . . H140 C18 3.492 ? . . H140 C31 3.333 ? . . H140 C32 2.144 ? . . H140 C32 3.586 ? . 3_665 H140 C35 2.191 ? . 3_665 H140 H38 2.779 ? . . H140 H139 1.602 ? . . H140 H139 2.451 ? . 3_665 H140 H140 1.450 ? . 3_665 H140 H141 1.601 ? . . H140 H141 2.419 ? . 3_665 H141 C17 2.965 ? . . H141 C18 3.540 ? . . H141 C27 3.333 ? . 2_645 H141 C28 3.531 ? . 2_645 H141 C32 2.149 ? . . H141 C33 3.424 ? . . H141 C35 3.335 ? . 3_665 H141 H11 3.392 ? . 4_554 H141 H24 2.436 ? . 2_645 H141 H26 3.520 ? . 2_645 H141 H27 2.497 ? . 2_645 H141 H37 3.570 ? . 3_665 H141 H38 3.249 ? . 3_665 H141 H41 3.473 ? . . H141 H42 3.533 ? . . H141 H44 3.255 ? . . H141 H139 1.601 ? . . H141 H139 3.510 ? . 3_665 H141 H140 1.601 ? . . H141 H140 2.419 ? . 3_665 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================