# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_opera1202e _database_code_depnum_ccdc_archive 'CCDC 893246' #TrackingRef '12783_web_deposit_cif_file_0_HiroyukiTanaka_1343047764.ChemCommun_PXZ-TRZ_HTanaka_120723_Crystal_Data.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C33 H22 N4 O' _chemical_formula_moiety 'C33 H22 N4 O' _chemical_formula_weight 490.56 _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 9.0392(19) _cell_length_b 19.712(4) _cell_length_c 13.727(3) _cell_angle_alpha 90.0000 _cell_angle_beta 94.522(16) _cell_angle_gamma 90.0000 _cell_volume 2438.3(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25283 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 68.27 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.336 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024.00 _exptl_absorpt_coefficient_mu 0.653 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.711 _exptl_absorpt_correction_T_max 0.937 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.000 _diffrn_reflns_number 31510 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_theta_max 68.24 _diffrn_reflns_theta_full 68.24 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4398 _reflns_number_gt 3250 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.0885 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4398 _refine_ls_number_parameters 343 _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] 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_diff_density_max 0.220 _refine_diff_density_min -0.160 _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 0.0181 0.0091 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0311 0.0180 ; 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 O1 O 0.55786(10) 0.12688(5) 1.07880(7) 0.0349(3) Uani 1.0 4 d . . . N1 N 1.14126(12) 0.00092(5) 0.59233(7) 0.0291(3) Uani 1.0 4 d . . . N2 N 1.25739(12) 0.04039(5) 0.45324(8) 0.0296(3) Uani 1.0 4 d . . . N3 N 1.11466(12) 0.11647(5) 0.54286(8) 0.0297(3) Uani 1.0 4 d . . . N4 N 0.72177(12) 0.11316(6) 0.91437(8) 0.0314(3) Uani 1.0 4 d . . . C1 C 1.08725(14) 0.06388(7) 0.60112(9) 0.0275(4) Uani 1.0 4 d . . . C2 C 1.22670(14) -0.00788(7) 0.51755(9) 0.0277(4) Uani 1.0 4 d . . . C3 C 1.19970(15) 0.10179(7) 0.46921(10) 0.0278(4) Uani 1.0 4 d . . . C4 C 0.99051(14) 0.07650(7) 0.68184(9) 0.0271(4) Uani 1.0 4 d . . . C5 C 0.95927(15) 0.02424(7) 0.74515(10) 0.0325(4) Uani 1.0 4 d . . . C6 C 0.87053(15) 0.03607(7) 0.82112(10) 0.0340(4) Uani 1.0 4 d . . . C7 C 0.81083(15) 0.10010(7) 0.83370(10) 0.0292(4) Uani 1.0 4 d . . . C8 C 0.83892(15) 0.15190(7) 0.76992(9) 0.0317(4) Uani 1.0 4 d . . . C9 C 0.92918(15) 0.14051(7) 0.69436(10) 0.0312(4) Uani 1.0 4 d . . . C10 C 1.29241(15) -0.07568(7) 0.50438(9) 0.0288(4) Uani 1.0 4 d . . . C11 C 1.40536(15) -0.08371(7) 0.44188(10) 0.0333(4) Uani 1.0 4 d . . . C12 C 1.46649(16) -0.14699(8) 0.42855(11) 0.0399(4) Uani 1.0 4 d . . . C13 C 1.41584(17) -0.20275(8) 0.47668(11) 0.0431(4) Uani 1.0 4 d . . . C14 C 1.30313(17) -0.19536(7) 0.53850(11) 0.0411(4) Uani 1.0 4 d . . . C15 C 1.24196(16) -0.13219(7) 0.55267(10) 0.0352(4) Uani 1.0 4 d . . . C16 C 1.23467(14) 0.15743(7) 0.40255(9) 0.0290(4) Uani 1.0 4 d . . . C17 C 1.18449(15) 0.22319(7) 0.41838(10) 0.0344(4) Uani 1.0 4 d . . . C18 C 1.22126(17) 0.27538(7) 0.35746(10) 0.0412(4) Uani 1.0 4 d . . . C19 C 1.30733(17) 0.26259(8) 0.28029(11) 0.0437(4) Uani 1.0 4 d . . . C20 C 1.35684(16) 0.19793(8) 0.26403(10) 0.0414(4) Uani 1.0 4 d . . . C21 C 1.32146(15) 0.14509(7) 0.32477(10) 0.0343(4) Uani 1.0 4 d . . . C22 C 0.79469(15) 0.12810(6) 1.00667(10) 0.0283(4) Uani 1.0 4 d . . . C23 C 0.94672(15) 0.13880(7) 1.02088(10) 0.0319(4) Uani 1.0 4 d . . . C24 C 1.01214(16) 0.15674(7) 1.11204(10) 0.0371(4) Uani 1.0 4 d . . . C25 C 0.92758(17) 0.16314(7) 1.19090(10) 0.0378(4) Uani 1.0 4 d . . . C26 C 0.77586(16) 0.15146(7) 1.17819(10) 0.0345(4) Uani 1.0 4 d . . . C27 C 0.71079(15) 0.13465(6) 1.08754(10) 0.0287(4) Uani 1.0 4 d . . . C28 C 0.49620(15) 0.09509(7) 0.99462(10) 0.0284(4) Uani 1.0 4 d . . . C29 C 0.35296(15) 0.07193(7) 0.99573(10) 0.0323(4) Uani 1.0 4 d . . . C30 C 0.28315(15) 0.04168(7) 0.91367(10) 0.0359(4) Uani 1.0 4 d . . . C31 C 0.35877(15) 0.03467(7) 0.83031(10) 0.0357(4) Uani 1.0 4 d . . . C32 C 0.50400(15) 0.05803(7) 0.82911(10) 0.0322(4) Uani 1.0 4 d . . . C33 C 0.57506(15) 0.08827(6) 0.91126(10) 0.0280(4) Uani 1.0 4 d . . . H3 H 0.9492 0.1764 0.6511 0.0374 Uiso 1.0 4 calc R . . H9 H 0.7963 0.1954 0.7778 0.0380 Uiso 1.0 4 calc R . . H13 H 1.1251 0.2321 0.4710 0.0413 Uiso 1.0 4 calc R . . H14 H 0.8505 0.0004 0.8647 0.0408 Uiso 1.0 4 calc R . . H16 H 0.9990 -0.0197 0.7362 0.0389 Uiso 1.0 4 calc R . . H17 H 1.4405 -0.0455 0.4083 0.0400 Uiso 1.0 4 calc R . . H18 H 1.3563 0.1005 0.3134 0.0412 Uiso 1.0 4 calc R . . H19 H 0.3017 0.0767 1.0531 0.0387 Uiso 1.0 4 calc R . . H20 H 0.5549 0.0532 0.7715 0.0387 Uiso 1.0 4 calc R . . H21 H 0.3114 0.0138 0.7737 0.0428 Uiso 1.0 4 calc R . . H22 H 0.9727 0.1754 1.2533 0.0453 Uiso 1.0 4 calc R . . H23 H 1.1651 -0.1273 0.5956 0.0423 Uiso 1.0 4 calc R . . H24 H 0.1840 0.0258 0.9144 0.0430 Uiso 1.0 4 calc R . . H25 H 1.1874 0.3201 0.3685 0.0495 Uiso 1.0 4 calc R . . H26 H 1.0067 0.1338 0.9675 0.0383 Uiso 1.0 4 calc R . . H27 H 0.7169 0.1551 1.2323 0.0414 Uiso 1.0 4 calc R . . H28 H 1.1160 0.1647 1.1202 0.0445 Uiso 1.0 4 calc R . . H29 H 1.4582 -0.2462 0.4674 0.0517 Uiso 1.0 4 calc R . . H30 H 1.5437 -0.1521 0.3860 0.0478 Uiso 1.0 4 calc R . . H31 H 1.4156 0.1894 0.2109 0.0497 Uiso 1.0 4 calc R . . H32 H 1.2677 -0.2338 0.5713 0.0493 Uiso 1.0 4 calc R . . H33 H 1.3322 0.2986 0.2385 0.0525 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0313(6) 0.0429(6) 0.0316(6) -0.0019(5) 0.0100(5) -0.0069(5) N1 0.0292(7) 0.0340(7) 0.0245(7) 0.0015(6) 0.0045(6) -0.0030(5) N2 0.0293(7) 0.0328(7) 0.0271(7) 0.0006(5) 0.0043(6) -0.0022(5) N3 0.0304(7) 0.0353(7) 0.0240(7) -0.0002(6) 0.0067(6) -0.0001(5) N4 0.0271(7) 0.0437(7) 0.0244(7) -0.0047(6) 0.0078(6) -0.0053(6) C1 0.0245(8) 0.0345(8) 0.0233(8) -0.0014(6) 0.0009(7) -0.0014(6) C2 0.0254(8) 0.0351(8) 0.0225(8) -0.0024(6) 0.0008(7) -0.0036(6) C3 0.0261(8) 0.0347(8) 0.0229(8) -0.0016(6) 0.0031(7) -0.0041(6) C4 0.0252(8) 0.0352(8) 0.0210(8) -0.0025(6) 0.0019(6) -0.0036(6) C5 0.0331(9) 0.0333(8) 0.0317(9) -0.0004(7) 0.0071(7) -0.0014(7) C6 0.0352(9) 0.0342(8) 0.0338(9) -0.0027(7) 0.0111(7) 0.0024(7) C7 0.0268(8) 0.0394(8) 0.0222(8) -0.0034(7) 0.0064(7) -0.0040(6) C8 0.0343(9) 0.0341(8) 0.0273(8) 0.0017(7) 0.0063(7) -0.0034(7) C9 0.0347(9) 0.0349(8) 0.0245(8) -0.0011(7) 0.0057(7) -0.0007(6) C10 0.0281(8) 0.0331(8) 0.0248(8) 0.0008(6) 0.0002(7) -0.0043(6) C11 0.0321(9) 0.0373(9) 0.0307(9) 0.0001(7) 0.0036(7) -0.0070(7) C12 0.0350(9) 0.0462(10) 0.0387(10) 0.0037(7) 0.0052(8) -0.0131(8) C13 0.0462(10) 0.0383(9) 0.0438(10) 0.0076(8) -0.0022(8) -0.0124(8) C14 0.0499(10) 0.0339(9) 0.0394(10) -0.0004(8) 0.0026(8) -0.0011(7) C15 0.0374(9) 0.0395(9) 0.0289(9) 0.0025(7) 0.0039(7) -0.0020(7) C16 0.0278(8) 0.0362(8) 0.0232(8) -0.0017(6) 0.0037(7) -0.0005(6) C17 0.0381(9) 0.0371(9) 0.0292(9) -0.0002(7) 0.0100(7) -0.0013(7) C18 0.0522(10) 0.0358(9) 0.0373(9) -0.0010(8) 0.0143(8) -0.0005(7) C19 0.0530(11) 0.0420(9) 0.0385(10) -0.0056(8) 0.0180(8) 0.0059(8) C20 0.0421(10) 0.0512(10) 0.0328(9) 0.0011(8) 0.0150(8) 0.0020(8) C21 0.0344(9) 0.0406(9) 0.0288(9) 0.0031(7) 0.0075(7) -0.0010(7) C22 0.0319(8) 0.0280(8) 0.0252(8) -0.0005(6) 0.0040(7) -0.0018(6) C23 0.0312(9) 0.0362(8) 0.0294(9) -0.0019(7) 0.0082(7) -0.0024(7) C24 0.0333(9) 0.0403(9) 0.0375(9) -0.0030(7) 0.0004(8) -0.0032(7) C25 0.0445(10) 0.0407(9) 0.0274(9) -0.0004(8) -0.0010(8) -0.0042(7) C26 0.0427(10) 0.0370(9) 0.0246(8) 0.0016(7) 0.0074(8) -0.0031(7) C27 0.0300(8) 0.0276(8) 0.0292(8) 0.0010(6) 0.0062(7) -0.0004(6) C28 0.0308(8) 0.0283(8) 0.0265(8) 0.0035(6) 0.0039(7) -0.0006(6) C29 0.0274(8) 0.0336(8) 0.0372(9) 0.0032(7) 0.0110(7) 0.0049(7) C30 0.0267(8) 0.0371(9) 0.0436(10) -0.0007(7) 0.0022(8) 0.0053(7) C31 0.0336(9) 0.0381(9) 0.0344(9) 0.0004(7) -0.0034(8) 0.0015(7) C32 0.0323(9) 0.0372(8) 0.0276(8) 0.0011(7) 0.0045(7) 0.0010(7) C33 0.0268(8) 0.0301(8) 0.0280(8) 0.0014(6) 0.0072(7) 0.0032(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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 O1 C27 1.3866(17) yes . . O1 C28 1.3918(17) yes . . N1 C1 1.3426(18) yes . . N1 C2 1.3436(17) yes . . N2 C2 1.3417(17) yes . . N2 C3 1.3427(18) yes . . N3 C1 1.3442(17) yes . . N3 C3 1.3488(19) yes . . N4 C7 1.4426(19) yes . . N4 C22 1.4123(18) yes . . N4 C33 1.4115(18) yes . . C1 C4 1.4856(19) yes . . C2 C10 1.479(2) yes . . C3 C16 1.478(2) yes . . C4 C5 1.391(2) yes . . C4 C9 1.394(2) yes . . C5 C6 1.385(2) yes . . C6 C7 1.389(2) yes . . C7 C8 1.382(2) yes . . C8 C9 1.388(2) yes . . C10 C11 1.393(2) yes . . C10 C15 1.391(2) yes . . C11 C12 1.382(2) yes . . C12 C13 1.379(3) yes . . C13 C14 1.384(3) yes . . C14 C15 1.382(2) yes . . C16 C17 1.396(2) yes . . C16 C21 1.395(2) yes . . C17 C18 1.383(2) yes . . C18 C19 1.386(3) yes . . C19 C20 1.375(3) yes . . C20 C21 1.387(2) yes . . C22 C23 1.389(2) yes . . C22 C27 1.399(2) yes . . C23 C24 1.387(2) yes . . C24 C25 1.379(2) yes . . C25 C26 1.388(3) yes . . C26 C27 1.3743(19) yes . . C28 C29 1.374(2) yes . . C28 C33 1.401(2) yes . . C29 C30 1.3822(19) yes . . C30 C31 1.385(2) yes . . C31 C32 1.393(2) yes . . C32 C33 1.3876(19) yes . . C5 H16 0.950 no . . C6 H14 0.950 no . . C8 H9 0.950 no . . C9 H3 0.950 no . . C11 H17 0.950 no . . C12 H30 0.950 no . . C13 H29 0.950 no . . C14 H32 0.950 no . . C15 H23 0.950 no . . C17 H13 0.950 no . . C18 H25 0.950 no . . C19 H33 0.950 no . . C20 H31 0.950 no . . C21 H18 0.950 no . . C23 H26 0.950 no . . C24 H28 0.950 no . . C25 H22 0.950 no . . C26 H27 0.950 no . . C29 H19 0.950 no . . C30 H24 0.950 no . . C31 H21 0.950 no . . C32 H20 0.950 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 C27 O1 C28 116.93(11) yes . . . C1 N1 C2 115.02(11) yes . . . C2 N2 C3 115.39(12) yes . . . C1 N3 C3 115.03(11) yes . . . C7 N4 C22 118.46(11) yes . . . C7 N4 C33 119.64(11) yes . . . C22 N4 C33 118.07(12) yes . . . N1 C1 N3 125.04(12) yes . . . N1 C1 C4 117.48(12) yes . . . N3 C1 C4 117.48(12) yes . . . N1 C2 N2 124.90(12) yes . . . N1 C2 C10 118.07(12) yes . . . N2 C2 C10 117.03(12) yes . . . N2 C3 N3 124.57(13) yes . . . N2 C3 C16 117.58(13) yes . . . N3 C3 C16 117.84(12) yes . . . C1 C4 C5 120.16(13) yes . . . C1 C4 C9 120.44(12) yes . . . C5 C4 C9 119.40(13) yes . . . C4 C5 C6 120.26(13) yes . . . C5 C6 C7 120.04(13) yes . . . N4 C7 C6 120.23(13) yes . . . N4 C7 C8 119.74(13) yes . . . C6 C7 C8 120.02(13) yes . . . C7 C8 C9 120.16(13) yes . . . C4 C9 C8 120.10(13) yes . . . C2 C10 C11 119.91(12) yes . . . C2 C10 C15 121.01(13) yes . . . C11 C10 C15 119.07(13) yes . . . C10 C11 C12 120.26(14) yes . . . C11 C12 C13 120.30(15) yes . . . C12 C13 C14 119.87(15) yes . . . C13 C14 C15 120.20(14) yes . . . C10 C15 C14 120.29(14) yes . . . C3 C16 C17 120.30(12) yes . . . C3 C16 C21 120.32(13) yes . . . C17 C16 C21 119.35(13) yes . . . C16 C17 C18 120.01(13) yes . . . C17 C18 C19 120.20(14) yes . . . C18 C19 C20 120.15(14) yes . . . C19 C20 C21 120.34(14) yes . . . C16 C21 C20 119.95(13) yes . . . N4 C22 C23 122.98(13) yes . . . N4 C22 C27 119.16(12) yes . . . C23 C22 C27 117.83(13) yes . . . C22 C23 C24 120.81(14) yes . . . C23 C24 C25 120.54(14) yes . . . C24 C25 C26 119.30(13) yes . . . C25 C26 C27 120.13(14) yes . . . O1 C27 C22 121.35(12) yes . . . O1 C27 C26 117.23(13) yes . . . C22 C27 C26 121.38(13) yes . . . O1 C28 C29 117.16(13) yes . . . O1 C28 C33 121.66(12) yes . . . C29 C28 C33 121.17(13) yes . . . C28 C29 C30 120.29(14) yes . . . C29 C30 C31 119.53(13) yes . . . C30 C31 C32 120.25(13) yes . . . C31 C32 C33 120.59(13) yes . . . N4 C33 C28 118.63(12) yes . . . N4 C33 C32 123.20(13) yes . . . C28 C33 C32 118.17(13) yes . . . C4 C5 H16 119.867 no . . . C6 C5 H16 119.869 no . . . C5 C6 H14 119.982 no . . . C7 C6 H14 119.981 no . . . C7 C8 H9 119.923 no . . . C9 C8 H9 119.921 no . . . C4 C9 H3 119.955 no . . . C8 C9 H3 119.945 no . . . C10 C11 H17 119.863 no . . . C12 C11 H17 119.875 no . . . C11 C12 H30 119.846 no . . . C13 C12 H30 119.852 no . . . C12 C13 H29 120.072 no . . . C14 C13 H29 120.058 no . . . C13 C14 H32 119.904 no . . . C15 C14 H32 119.898 no . . . C10 C15 H23 119.850 no . . . C14 C15 H23 119.859 no . . . C16 C17 H13 119.998 no . . . C18 C17 H13 119.988 no . . . C17 C18 H25 119.898 no . . . C19 C18 H25 119.900 no . . . C18 C19 H33 119.923 no . . . C20 C19 H33 119.931 no . . . C19 C20 H31 119.827 no . . . C21 C20 H31 119.835 no . . . C16 C21 H18 120.024 no . . . C20 C21 H18 120.030 no . . . C22 C23 H26 119.598 no . . . C24 C23 H26 119.592 no . . . C23 C24 H28 119.733 no . . . C25 C24 H28 119.728 no . . . C24 C25 H22 120.344 no . . . C26 C25 H22 120.356 no . . . C25 C26 H27 119.934 no . . . C27 C26 H27 119.939 no . . . C28 C29 H19 119.853 no . . . C30 C29 H19 119.859 no . . . C29 C30 H24 120.236 no . . . C31 C30 H24 120.234 no . . . C30 C31 H21 119.877 no . . . C32 C31 H21 119.870 no . . . C31 C32 H20 119.706 no . . . C33 C32 H20 119.704 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 C27 O1 C28 C29 164.08(10) no . . . . C27 O1 C28 C33 -17.39(17) no . . . . C28 O1 C27 C22 16.69(16) no . . . . C28 O1 C27 C26 -165.60(10) no . . . . C1 N1 C2 N2 -1.13(17) no . . . . C1 N1 C2 C10 178.90(10) no . . . . C2 N1 C1 N3 -1.10(17) no . . . . C2 N1 C1 C4 179.31(10) no . . . . C2 N2 C3 N3 -0.79(18) no . . . . C2 N2 C3 C16 177.84(10) no . . . . C3 N2 C2 N1 2.01(18) no . . . . C3 N2 C2 C10 -178.03(10) no . . . . C1 N3 C3 N2 -1.13(18) no . . . . C1 N3 C3 C16 -179.76(10) no . . . . C3 N3 C1 N1 2.14(18) no . . . . C3 N3 C1 C4 -178.26(10) no . . . . C7 N4 C22 C23 7.96(18) no . . . . C7 N4 C22 C27 -174.10(10) no . . . . C22 N4 C7 C6 82.64(15) no . . . . C22 N4 C7 C8 -96.15(14) no . . . . C7 N4 C33 C28 173.13(10) no . . . . C7 N4 C33 C32 -7.71(18) no . . . . C33 N4 C7 C6 -74.92(15) no . . . . C33 N4 C7 C8 106.28(14) no . . . . C22 N4 C33 C28 15.48(16) no . . . . C22 N4 C33 C32 -165.36(10) no . . . . C33 N4 C22 C23 165.88(10) no . . . . C33 N4 C22 C27 -16.18(16) no . . . . N1 C1 C4 C5 0.25(17) no . . . . N1 C1 C4 C9 -179.18(10) no . . . . N3 C1 C4 C5 -179.38(10) no . . . . N3 C1 C4 C9 1.20(17) no . . . . N1 C2 C10 C11 -166.47(10) no . . . . N1 C2 C10 C15 14.32(17) no . . . . N2 C2 C10 C11 13.56(17) no . . . . N2 C2 C10 C15 -165.65(10) no . . . . N2 C3 C16 C17 -176.64(10) no . . . . N2 C3 C16 C21 1.64(17) no . . . . N3 C3 C16 C17 2.08(17) no . . . . N3 C3 C16 C21 -179.64(10) no . . . . C1 C4 C5 C6 179.25(10) no . . . . C1 C4 C9 C8 179.99(10) no . . . . C5 C4 C9 C8 0.57(18) no . . . . C9 C4 C5 C6 -1.32(18) no . . . . C4 C5 C6 C7 0.77(19) no . . . . C5 C6 C7 N4 -178.24(11) no . . . . C5 C6 C7 C8 0.55(19) no . . . . N4 C7 C8 C9 177.50(10) no . . . . C6 C7 C8 C9 -1.30(19) no . . . . C7 C8 C9 C4 0.74(19) no . . . . C2 C10 C11 C12 -179.46(10) no . . . . C2 C10 C15 C14 179.09(11) no . . . . C11 C10 C15 C14 -0.12(19) no . . . . C15 C10 C11 C12 -0.24(19) no . . . . C10 C11 C12 C13 0.3(2) no . . . . C11 C12 C13 C14 0.1(2) no . . . . C12 C13 C14 C15 -0.5(2) no . . . . C13 C14 C15 C10 0.5(2) no . . . . C3 C16 C17 C18 178.10(11) no . . . . C3 C16 C21 C20 -178.39(11) no . . . . C17 C16 C21 C20 -0.09(18) no . . . . C21 C16 C17 C18 -0.20(18) no . . . . C16 C17 C18 C19 0.3(2) no . . . . C17 C18 C19 C20 -0.1(2) no . . . . C18 C19 C20 C21 -0.2(2) no . . . . C19 C20 C21 C16 0.3(2) no . . . . N4 C22 C23 C24 176.68(11) no . . . . N4 C22 C27 O1 -0.10(17) no . . . . N4 C22 C27 C26 -177.71(10) no . . . . C23 C22 C27 O1 177.95(11) no . . . . C23 C22 C27 C26 0.33(18) no . . . . C27 C22 C23 C24 -1.28(18) no . . . . C22 C23 C24 C25 1.2(2) no . . . . C23 C24 C25 C26 -0.0(2) no . . . . C24 C25 C26 C27 -0.9(2) no . . . . C25 C26 C27 O1 -176.95(11) no . . . . C25 C26 C27 C22 0.76(19) no . . . . O1 C28 C29 C30 178.06(11) no . . . . O1 C28 C33 N4 1.39(18) no . . . . O1 C28 C33 C32 -177.81(10) no . . . . C29 C28 C33 N4 179.87(11) no . . . . C29 C28 C33 C32 0.66(19) no . . . . C33 C28 C29 C30 -0.5(2) no . . . . C28 C29 C30 C31 0.2(2) no . . . . C29 C30 C31 C32 -0.1(2) no . . . . C30 C31 C32 C33 0.3(2) no . . . . C31 C32 C33 N4 -179.74(11) no . . . . C31 C32 C33 C28 -0.57(19) no . . . . 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 O1 N4 2.8089(16) no . . N1 C3 2.6888(18) no . . N1 C5 2.8039(19) no . . N1 C15 2.8440(18) no . . N2 C1 2.6818(18) no . . N2 C11 2.7983(18) no . . N2 C21 2.8046(18) no . . N3 C2 2.6852(18) no . . N3 C9 2.8125(19) no . . N3 C17 2.8131(18) no . . C4 C7 2.781(2) no . . C5 C8 2.773(2) no . . C6 C9 2.774(2) no . . C6 C22 3.244(2) no . . C6 C23 3.435(2) no . . C6 C32 3.352(2) no . . C6 C33 3.201(2) no . . C7 C23 2.863(2) no . . C7 C32 2.891(2) no . . C8 C22 3.339(2) no . . C8 C23 3.515(2) no . . C8 C33 3.429(2) no . . C10 C13 2.780(3) no . . C11 C14 2.766(2) no . . C12 C15 2.766(3) no . . C16 C19 2.778(2) no . . C17 C20 2.772(2) no . . C18 C21 2.772(2) no . . C22 C25 2.799(2) no . . C22 C28 2.768(2) no . . C23 C26 2.763(2) no . . C24 C27 2.753(2) no . . C27 C29 3.597(2) no . . C27 C33 2.780(2) no . . C28 C31 2.758(2) no . . C29 C32 2.768(2) no . . C30 C33 2.797(2) no . . O1 C13 3.456(2) no . 2_756 O1 C20 3.5294(19) no . 1_456 O1 C31 3.4810(18) no . 3_657 N1 N1 3.4536(16) no . 3_756 N1 C1 3.4763(17) no . 3_756 N1 C2 3.5448(18) no . 3_756 N2 C5 3.4690(18) no . 3_756 N2 C11 3.3768(19) no . 3_856 N2 C12 3.5552(19) no . 3_856 N3 C15 3.3971(19) no . 3_756 C1 N1 3.4763(17) no . 3_756 C1 C2 3.3461(19) no . 3_756 C2 N1 3.5448(18) no . 3_756 C2 C1 3.3461(19) no . 3_756 C2 C4 3.5112(19) no . 3_756 C3 C12 3.347(2) no . 3_856 C4 C2 3.5112(19) no . 3_756 C4 C10 3.4704(19) no . 3_756 C5 N2 3.4690(18) no . 3_756 C9 C10 3.497(2) no . 3_756 C10 C4 3.4704(19) no . 3_756 C10 C9 3.497(2) no . 3_756 C11 N2 3.3768(19) no . 3_856 C12 N2 3.5552(19) no . 3_856 C12 C3 3.347(2) no . 3_856 C12 C16 3.424(2) no . 3_856 C13 O1 3.456(2) no . 2_746 C13 C16 3.564(2) no . 3_856 C13 C27 3.493(2) no . 2_746 C15 N3 3.3971(19) no . 3_756 C16 C12 3.424(2) no . 3_856 C16 C13 3.564(2) no . 3_856 C20 O1 3.5294(19) no . 1_654 C27 C13 3.493(2) no . 2_756 C27 C30 3.476(2) no . 3_657 C27 C31 3.594(2) no . 3_657 C28 C29 3.562(2) no . 3_657 C28 C30 3.526(2) no . 3_657 C29 C28 3.562(2) no . 3_657 C29 C33 3.449(2) no . 3_657 C30 C27 3.476(2) no . 3_657 C30 C28 3.526(2) no . 3_657 C31 O1 3.4810(18) no . 3_657 C31 C27 3.594(2) no . 3_657 C33 C29 3.449(2) no . 3_657 O1 H19 2.5168 no . . O1 H27 2.5170 no . . N1 H16 2.4743 no . . N1 H23 2.5376 no . . N2 H17 2.4799 no . . N2 H18 2.4818 no . . N3 H3 2.4877 no . . N3 H13 2.4881 no . . N4 H9 2.6070 no . . N4 H14 2.6244 no . . N4 H20 2.6551 no . . N4 H26 2.6518 no . . C1 H3 2.6609 no . . C1 H16 2.6508 no . . C2 H17 2.6441 no . . C2 H23 2.6638 no . . C3 H13 2.6563 no . . C3 H18 2.6561 no . . C4 H9 3.2674 no . . C4 H14 3.2640 no . . C5 H3 3.2636 no . . C6 H9 3.2569 no . . C6 H20 2.9003 no . . C6 H26 2.9784 no . . C7 H3 3.2562 no . . C7 H16 3.2591 no . . C7 H20 2.5736 no . . C7 H26 2.5367 no . . C8 H14 3.2563 no . . C8 H20 3.2227 no . . C8 H26 3.0223 no . . C9 H16 3.2634 no . . C10 H30 3.2635 no . . C10 H32 3.2623 no . . C11 H23 3.2600 no . . C11 H29 3.2524 no . . C12 H32 3.2485 no . . C13 H17 3.2508 no . . C13 H23 3.2544 no . . C14 H30 3.2489 no . . C15 H17 3.2597 no . . C15 H29 3.2554 no . . C16 H25 3.2644 no . . C16 H31 3.2662 no . . C17 H18 3.2689 no . . C17 H33 3.2564 no . . C18 H31 3.2497 no . . C19 H13 3.2573 no . . C19 H18 3.2520 no . . C20 H25 3.2485 no . . C21 H13 3.2687 no . . C21 H33 3.2532 no . . C22 H9 3.4114 no . . C22 H14 3.2478 no . . C22 H27 3.2726 no . . C22 H28 3.2669 no . . C23 H14 3.5365 no . . C23 H22 3.2607 no . . C24 H27 3.2467 no . . C25 H26 3.2549 no . . C26 H28 3.2467 no . . C27 H22 3.2521 no . . C27 H26 3.2499 no . . C28 H20 3.2551 no . . C28 H24 3.2481 no . . C29 H21 3.2491 no . . C30 H20 3.2630 no . . C31 H19 3.2494 no . . C32 H14 3.3314 no . . C32 H24 3.2673 no . . C33 H9 3.5207 no . . C33 H14 3.1401 no . . C33 H19 3.2725 no . . C33 H21 3.2691 no . . H3 H9 2.3356 no . . H3 H13 3.2346 no . . H9 H20 3.5496 no . . H9 H26 3.3303 no . . H13 H25 2.3311 no . . H14 H16 2.3325 no . . H14 H20 3.0528 no . . H14 H26 3.2537 no . . H16 H23 3.3076 no . . H17 H18 3.2266 no . . H17 H30 2.3283 no . . H18 H31 2.3353 no . . H19 H24 2.3335 no . . H20 H21 2.3364 no . . H21 H24 2.3369 no . . H22 H27 2.3422 no . . H22 H28 2.3302 no . . H23 H32 2.3290 no . . H25 H33 2.3334 no . . H26 H28 2.3274 no . . H29 H30 2.3280 no . . H29 H32 2.3335 no . . H31 H33 2.3215 no . . O1 H21 3.5795 no . 3_657 O1 H29 2.5834 no . 2_756 O1 H31 2.6135 no . 1_456 N1 H21 2.8331 no . 1_655 N2 H16 3.3689 no . 3_756 N2 H17 3.2035 no . 3_856 N2 H30 3.5102 no . 3_856 N3 H23 3.0487 no . 3_756 N3 H30 3.2411 no . 3_856 N4 H32 3.0240 no . 2_756 C1 H21 3.1519 no . 1_655 C2 H17 3.2729 no . 3_856 C2 H21 3.5653 no . 1_655 C3 H23 3.3848 no . 3_756 C3 H30 3.0956 no . 3_856 C4 H21 3.3093 no . 1_655 C5 H21 3.1826 no . 1_655 C5 H24 2.9636 no . 1_655 C6 H19 3.2820 no . 3_657 C6 H24 3.0230 no . 1_655 C8 H25 3.3746 no . 4_555 C8 H32 3.3296 no . 2_756 C9 H25 3.2996 no . 4_555 C10 H3 3.5399 no . 3_756 C10 H17 3.5383 no . 3_856 C11 H17 3.4944 no . 3_856 C11 H20 3.0395 no . 3_756 C12 H20 3.3037 no . 3_756 C12 H33 3.2221 no . 2_845 C14 H3 3.3437 no . 3_756 C14 H9 3.4869 no . 2_746 C14 H27 3.2641 no . 3_757 C15 H3 3.2874 no . 3_756 C15 H22 3.5219 no . 3_757 C15 H27 2.9807 no . 3_757 C16 H22 3.0278 no . 1_554 C16 H30 3.3953 no . 3_856 C17 H22 3.0008 no . 1_554 C17 H26 3.3407 no . 4_554 C17 H29 3.5062 no . 3_856 C18 H22 3.2357 no . 1_554 C18 H26 3.1168 no . 4_554 C19 H22 3.4731 no . 1_554 C19 H28 3.3081 no . 1_554 C19 H30 3.2153 no . 2_855 C20 H22 3.4920 no . 1_554 C20 H27 3.4233 no . 1_654 C20 H28 2.8960 no . 1_554 C21 H22 3.2819 no . 1_554 C21 H28 3.2647 no . 1_554 C22 H24 3.2221 no . 3_657 C22 H29 3.4097 no . 2_756 C22 H32 2.9628 no . 2_756 C23 H13 3.1175 no . 4_555 C23 H14 3.5917 no . 3_757 C23 H19 3.4299 no . 1_655 C23 H24 3.4915 no . 1_655 C23 H24 3.5888 no . 3_657 C23 H25 3.2372 no . 4_555 C23 H32 3.3581 no . 2_756 C24 H3 3.3883 no . 4_555 C24 H13 3.1469 no . 4_555 C24 H14 3.3426 no . 3_757 C24 H16 3.4168 no . 3_757 C24 H19 3.2132 no . 1_655 C25 H3 3.2189 no . 4_555 C25 H9 3.2905 no . 4_555 C25 H16 3.0540 no . 3_757 C25 H23 3.1905 no . 3_757 C26 H9 3.3128 no . 4_555 C26 H16 3.4478 no . 3_757 C26 H21 3.4290 no . 3_657 C26 H23 3.1455 no . 3_757 C26 H29 3.4467 no . 2_756 C26 H31 3.4056 no . 1_456 C27 H21 3.5064 no . 3_657 C27 H24 3.3036 no . 3_657 C27 H29 2.8711 no . 2_756 C27 H31 3.4448 no . 1_456 C27 H32 3.4032 no . 2_756 C28 H25 3.5799 no . 4_455 C28 H29 3.1940 no . 2_756 C29 H14 3.1049 no . 3_657 C29 H25 3.0662 no . 4_455 C29 H26 3.3532 no . 1_455 C29 H28 3.3804 no . 1_455 C30 H14 3.4617 no . 3_657 C30 H25 2.9099 no . 4_455 C30 H26 3.2217 no . 1_455 C31 H16 3.5683 no . 1_455 C31 H25 3.3157 no . 4_455 C31 H33 3.5216 no . 4_455 C32 H17 3.3452 no . 3_756 C32 H19 3.5082 no . 3_657 C32 H30 3.4850 no . 3_756 C32 H33 3.4122 no . 4_455 C33 H19 3.4604 no . 3_657 H3 C10 3.5399 no . 3_756 H3 C14 3.3437 no . 3_756 H3 C15 3.2874 no . 3_756 H3 C24 3.3883 no . 4_554 H3 C25 3.2189 no . 4_554 H3 H22 3.2402 no . 4_554 H3 H23 3.5937 no . 3_756 H3 H25 3.5407 no . 4_555 H3 H28 3.5171 no . 4_554 H9 C14 3.4869 no . 2_756 H9 C25 3.2905 no . 4_554 H9 C26 3.3128 no . 4_554 H9 H22 3.0369 no . 4_554 H9 H27 3.0854 no . 4_554 H9 H32 2.6000 no . 2_756 H13 C23 3.1175 no . 4_554 H13 C24 3.1469 no . 4_554 H13 H22 3.3810 no . 1_554 H13 H23 3.4062 no . 3_756 H13 H26 2.8517 no . 4_554 H13 H28 2.8929 no . 4_554 H13 H32 3.5522 no . 3_756 H14 C23 3.5917 no . 3_757 H14 C24 3.3426 no . 3_757 H14 C29 3.1049 no . 3_657 H14 C30 3.4617 no . 3_657 H14 H18 3.5646 no . 3_756 H14 H19 2.3916 no . 3_657 H14 H24 3.0794 no . 1_655 H14 H24 3.1156 no . 3_657 H14 H28 3.2727 no . 3_757 H16 N2 3.3689 no . 3_756 H16 C24 3.4168 no . 3_757 H16 C25 3.0540 no . 3_757 H16 C26 3.4478 no . 3_757 H16 C31 3.5683 no . 1_655 H16 H21 2.9065 no . 1_655 H16 H22 3.0819 no . 3_757 H16 H24 2.9903 no . 1_655 H17 N2 3.2035 no . 3_856 H17 C2 3.2729 no . 3_856 H17 C10 3.5383 no . 3_856 H17 C11 3.4944 no . 3_856 H17 C32 3.3452 no . 3_756 H17 H17 3.2080 no . 3_856 H17 H20 2.4769 no . 3_756 H17 H21 3.5424 no . 3_756 H18 H14 3.5646 no . 3_756 H18 H19 3.5987 no . 1_654 H18 H20 3.3672 no . 3_756 H18 H28 3.5270 no . 1_554 H19 C6 3.2820 no . 3_657 H19 C23 3.4299 no . 1_455 H19 C24 3.2132 no . 1_455 H19 C32 3.5082 no . 3_657 H19 C33 3.4604 no . 3_657 H19 H14 2.3916 no . 3_657 H19 H18 3.5987 no . 1_456 H19 H25 3.3477 no . 4_455 H19 H26 3.0436 no . 1_455 H19 H28 2.6293 no . 1_455 H19 H31 3.2143 no . 1_456 H20 C11 3.0395 no . 3_756 H20 C12 3.3037 no . 3_756 H20 H17 2.4769 no . 3_756 H20 H18 3.3672 no . 3_756 H20 H30 2.9948 no . 3_756 H20 H33 3.5567 no . 4_455 H21 O1 3.5795 no . 3_657 H21 N1 2.8331 no . 1_455 H21 C1 3.1519 no . 1_455 H21 C2 3.5653 no . 1_455 H21 C4 3.3093 no . 1_455 H21 C5 3.1826 no . 1_455 H21 C26 3.4290 no . 3_657 H21 C27 3.5064 no . 3_657 H21 H16 2.9065 no . 1_455 H21 H17 3.5424 no . 3_756 H21 H27 3.3405 no . 3_657 H22 C15 3.5219 no . 3_757 H22 C16 3.0278 no . 1_556 H22 C17 3.0008 no . 1_556 H22 C18 3.2357 no . 1_556 H22 C19 3.4731 no . 1_556 H22 C20 3.4920 no . 1_556 H22 C21 3.2819 no . 1_556 H22 H3 3.2402 no . 4_555 H22 H9 3.0369 no . 4_555 H22 H13 3.3810 no . 1_556 H22 H16 3.0819 no . 3_757 H22 H23 2.6768 no . 3_757 H22 H32 3.5598 no . 3_757 H23 N3 3.0487 no . 3_756 H23 C3 3.3848 no . 3_756 H23 C25 3.1905 no . 3_757 H23 C26 3.1455 no . 3_757 H23 H3 3.5937 no . 3_756 H23 H13 3.4062 no . 3_756 H23 H22 2.6768 no . 3_757 H23 H27 2.5739 no . 3_757 H24 C5 2.9636 no . 1_455 H24 C6 3.0230 no . 1_455 H24 C22 3.2221 no . 3_657 H24 C23 3.4915 no . 1_455 H24 C23 3.5888 no . 3_657 H24 C27 3.3036 no . 3_657 H24 H14 3.0794 no . 1_455 H24 H14 3.1156 no . 3_657 H24 H16 2.9903 no . 1_455 H24 H25 3.1020 no . 4_455 H24 H26 2.7954 no . 1_455 H25 C8 3.3746 no . 4_554 H25 C9 3.2996 no . 4_554 H25 C23 3.2372 no . 4_554 H25 C28 3.5799 no . 4_654 H25 C29 3.0662 no . 4_654 H25 C30 2.9099 no . 4_654 H25 C31 3.3157 no . 4_654 H25 H3 3.5407 no . 4_554 H25 H19 3.3477 no . 4_654 H25 H24 3.1020 no . 4_654 H25 H26 2.3857 no . 4_554 H25 H28 3.5768 no . 4_554 H26 C17 3.3407 no . 4_555 H26 C18 3.1168 no . 4_555 H26 C29 3.3532 no . 1_655 H26 C30 3.2217 no . 1_655 H26 H13 2.8517 no . 4_555 H26 H19 3.0436 no . 1_655 H26 H24 2.7954 no . 1_655 H26 H25 2.3857 no . 4_555 H27 C14 3.2641 no . 3_757 H27 C15 2.9807 no . 3_757 H27 C20 3.4233 no . 1_456 H27 H9 3.0854 no . 4_555 H27 H21 3.3405 no . 3_657 H27 H23 2.5739 no . 3_757 H27 H31 2.7992 no . 1_456 H27 H32 3.1047 no . 3_757 H28 C19 3.3081 no . 1_556 H28 C20 2.8960 no . 1_556 H28 C21 3.2647 no . 1_556 H28 C29 3.3804 no . 1_655 H28 H3 3.5171 no . 4_555 H28 H13 2.8929 no . 4_555 H28 H14 3.2727 no . 3_757 H28 H18 3.5270 no . 1_556 H28 H19 2.6293 no . 1_655 H28 H25 3.5768 no . 4_555 H28 H31 2.9305 no . 1_556 H28 H33 3.5946 no . 1_556 H29 O1 2.5834 no . 2_746 H29 C17 3.5062 no . 3_856 H29 C22 3.4097 no . 2_746 H29 C26 3.4467 no . 2_746 H29 C27 2.8711 no . 2_746 H29 C28 3.1940 no . 2_746 H29 H31 3.0577 no . 2_845 H30 N2 3.5102 no . 3_856 H30 N3 3.2411 no . 3_856 H30 C3 3.0956 no . 3_856 H30 C16 3.3953 no . 3_856 H30 C19 3.2153 no . 2_845 H30 C32 3.4850 no . 3_756 H30 H20 2.9948 no . 3_756 H30 H31 3.4275 no . 2_845 H30 H33 2.3303 no . 2_845 H31 O1 2.6135 no . 1_654 H31 C26 3.4056 no . 1_654 H31 C27 3.4448 no . 1_654 H31 H19 3.2143 no . 1_654 H31 H27 2.7992 no . 1_654 H31 H28 2.9305 no . 1_554 H31 H29 3.0577 no . 2_855 H31 H30 3.4275 no . 2_855 H32 N4 3.0240 no . 2_746 H32 C8 3.3296 no . 2_746 H32 C22 2.9628 no . 2_746 H32 C23 3.3581 no . 2_746 H32 C27 3.4032 no . 2_746 H32 H9 2.6000 no . 2_746 H32 H13 3.5522 no . 3_756 H32 H22 3.5598 no . 3_757 H32 H27 3.1047 no . 3_757 H33 C12 3.2221 no . 2_855 H33 C31 3.5216 no . 4_654 H33 C32 3.4122 no . 4_654 H33 H20 3.5567 no . 4_654 H33 H28 3.5946 no . 1_554 H33 H30 2.3303 no . 2_855 #============================================================================== #============================================================================== # 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 #==============================================================================