# 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_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email syuhei-k@ms.naist.jp _publ_contact_author_name 'Shuhie Katsuta' loop_ _publ_author_name 'Hiroko Yamada' 'Shuhei Katsuta' 'Kazuki Tanaka' 'Tetsuo Okujima' 'Shigeki Mori' S.Masuo 'Hidemitsu Uno' data_katsuta _database_code_depnum_ccdc_archive 'CCDC 822759' #TrackingRef '5111_web_deposit_cif_file_0_ShuhieKatsuta_1303371323.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H22 N2 O4 ' _chemical_formula_moiety 'C28 H22 N2 O4 ' _chemical_formula_weight 450.49 _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_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.399(4) _cell_length_b 21.609(8) _cell_length_c 13.165(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.728(9) _cell_angle_gamma 90.00 _cell_volume 3136(2) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7716 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 31.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour violet _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.905 _exptl_absorpt_correction_T_max 0.997 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'VariMax 50 kV 24 mA Rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 51398 _diffrn_reflns_av_R_equivalents 0.0835 _diffrn_reflns_av_sigmaI/netI 0.0525 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL97 _computing_publication_material 'CrystalStructure 3.8.2' _computing_molecular_graphics ? #============================================================================== _reflns_number_total 7180 _reflns_number_gt 6162 _reflns_threshold_expression >2sigma(I) _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two independent molecules were found in the asymmetric unit cell. One of the bisimide molecule occupies an inversion center. The isopropyl group of the molecule disorders. The atomic coordinates were restrained. All hydrogen atoms except for in the disordered group were treated as riding model and the C-H lengths were determined. The hydrogen atoms of the disordered group were placed at the calculated positions with Beq x 1.2 or 1.5 of the riding atoms. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+4.9286P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 7180 _refine_ls_number_parameters 515 _refine_ls_number_restraints 125 _refine_ls_R_factor_all 0.1156 _refine_ls_R_factor_gt 0.0982 _refine_ls_wR_factor_ref 0.2174 _refine_ls_wR_factor_gt 0.2055 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.215 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.585 _refine_diff_density_min -0.438 _refine_diff_density_rms 0.062 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 0.4755(2) 0.59765(11) 0.0573(2) 0.0324(6) Uani 1 1 d . . . O2 O 0.1388(2) 0.69995(10) 0.0807(2) 0.0335(6) Uani 1 1 d . . . O3 O -0.1055(2) 0.39850(12) 0.1485(2) 0.0386(6) Uani 1 1 d . . . O4 O 0.2668(2) 0.34450(15) 0.3225(3) 0.0780(13) Uani 1 1 d . . . O5 O 0.1940(3) 0.39773(14) 0.5268(3) 0.0686(11) Uani 1 1 d . . . O6 O 0.5734(2) 0.34774(11) 0.70340(18) 0.0295(5) Uani 1 1 d . . . N1 N 0.3011(2) 0.64731(11) 0.0552(2) 0.0215(5) Uani 1 1 d . . . N2 N 0.0792(2) 0.38002(12) 0.2556(2) 0.0210(5) Uani 1 1 d . . . N3 N 0.3836(2) 0.37060(12) 0.6081(2) 0.0247(6) Uani 1 1 d . . . C1 C 0.4668(3) 0.40153(14) 0.2900(2) 0.0229(6) Uani 1 1 d . . . H1 H 0.4397(11) 0.3653(14) 0.3179(11) 0.027 Uiso 1 1 d R . . C2 C 0.5883(3) 0.40979(15) 0.3013(2) 0.0239(7) Uani 1 1 d . . . H2 H 0.647(2) 0.3776(12) 0.3386(14) 0.029 Uiso 1 1 d R . . C3 C 0.6313(3) 0.46331(15) 0.2610(2) 0.0249(7) Uani 1 1 d . . . H3 H 0.723(3) 0.4699(3) 0.2717(5) 0.030 Uiso 1 1 d R . . C4 C 0.5517(3) 0.50602(15) 0.2082(2) 0.0235(6) Uani 1 1 d . . . H4 H 0.5829(12) 0.5419(14) 0.1797(11) 0.028 Uiso 1 1 d R . . C5 C 0.4229(3) 0.50013(14) 0.1930(2) 0.0189(6) Uani 1 1 d . . . C6 C 0.3400(3) 0.54564(14) 0.1418(2) 0.0197(6) Uani 1 1 d . . . C7 C 0.2161(3) 0.54110(14) 0.1398(2) 0.0202(6) Uani 1 1 d . . . C8 C 0.1356(3) 0.59034(13) 0.1013(2) 0.0195(6) Uani 1 1 d . . . C9 C 0.0094(3) 0.58390(14) 0.0870(2) 0.0214(6) Uani 1 1 d . . . C10 C -0.0752(3) 0.63149(15) 0.0412(3) 0.0262(7) Uani 1 1 d . . . H10 H -0.0454(12) 0.6706(16) 0.0222(8) 0.031 Uiso 1 1 d R . . C11 C -0.1974(3) 0.62230(16) 0.0240(3) 0.0287(7) Uani 1 1 d . . . H11 H -0.252(2) 0.6547(13) -0.0078(13) 0.034 Uiso 1 1 d R . . C12 C -0.2441(3) 0.56643(16) 0.0520(2) 0.0263(7) Uani 1 1 d . . . H12 H -0.334(3) 0.5610(3) 0.0399(5) 0.032 Uiso 1 1 d R . . C13 C -0.1675(3) 0.51970(15) 0.0957(2) 0.0231(6) Uani 1 1 d . . . H13 H -0.2010(13) 0.4814(15) 0.1147(8) 0.028 Uiso 1 1 d R . . C14 C -0.0384(3) 0.52571(14) 0.1141(2) 0.0203(6) Uani 1 1 d . . . C15 C 0.0434(3) 0.47805(14) 0.1588(2) 0.0196(6) Uani 1 1 d . . . C16 C 0.1703(3) 0.48539(13) 0.1762(2) 0.0189(6) Uani 1 1 d . . . C17 C 0.2530(3) 0.43912(14) 0.2265(2) 0.0187(6) Uani 1 1 d . . . C18 C 0.3789(3) 0.44614(14) 0.2372(2) 0.0191(6) Uani 1 1 d . . . C19 C 0.3788(3) 0.59775(14) 0.0826(2) 0.0225(6) Uani 1 1 d . . . C20 C 0.1889(3) 0.65012(14) 0.0789(3) 0.0241(7) Uani 1 1 d . . . C21 C -0.0021(3) 0.41708(15) 0.1856(3) 0.0253(7) Uani 1 1 d . . . C22 C 0.2041(3) 0.38450(15) 0.2716(3) 0.0283(7) Uani 1 1 d . . . C23 C 0.3387(3) 0.70327(15) 0.0041(3) 0.0270(7) Uani 1 1 d . . . H23 H 0.263(3) 0.7321(11) -0.0146(7) 0.032 Uiso 1 1 d R . . C24 C 0.3686(3) 0.68843(17) -0.0994(3) 0.0319(8) Uani 1 1 d . . . H24A H 0.451(2) 0.6663(11) -0.0848(4) 0.048 Uiso 1 1 d R . . H24B H 0.373(2) 0.7289(9) -0.1399(13) 0.048 Uiso 1 1 d R . . H24C H 0.3024(19) 0.6601(11) -0.1437(13) 0.048 Uiso 1 1 d R . . C25 C 0.4372(4) 0.73969(17) 0.0796(3) 0.0364(9) Uani 1 1 d . . . H25A H 0.4108(12) 0.7487(11) 0.1463(18) 0.055 Uiso 1 1 d R . . H25B H 0.4516(17) 0.7802(11) 0.0455(11) 0.055 Uiso 1 1 d R . . H25C H 0.515(2) 0.7146(8) 0.0977(17) 0.055 Uiso 1 1 d R . . C26 C 0.0308(3) 0.32657(14) 0.3053(3) 0.0235(7) Uani 1 1 d . . . H26 H 0.100(3) 0.3107(6) 0.362(2) 0.028 Uiso 1 1 d R . . C27 C -0.0098(3) 0.27336(15) 0.2287(3) 0.0311(8) Uani 1 1 d . . . H27A H -0.083(2) 0.2862(5) 0.1729(16) 0.047 Uiso 1 1 d R . . H27B H -0.030(2) 0.2366(9) 0.2673(9) 0.047 Uiso 1 1 d R . . H27C H 0.0573(17) 0.2622(8) 0.1955(16) 0.047 Uiso 1 1 d R . . C28 C -0.0667(3) 0.34720(16) 0.3585(3) 0.0326(8) Uani 1 1 d . . . H28A H -0.0373(11) 0.3843(11) 0.4035(19) 0.049 Uiso 1 1 d R . . H28B H -0.0844(17) 0.3127(9) 0.4034(19) 0.049 Uiso 1 1 d R . . H28C H -0.1424(19) 0.3581(11) 0.3036(12) 0.049 Uiso 1 1 d R . . C29 C 0.2366(3) 0.62056(16) 0.3780(3) 0.0272(7) Uani 1 1 d . . . H29 H 0.2694(13) 0.6600(15) 0.3559(9) 0.033 Uiso 1 1 d R . . C30 C 0.1162(3) 0.61488(17) 0.3703(3) 0.0317(8) Uani 1 1 d . . . H30 H 0.063(2) 0.6498(15) 0.3444(11) 0.038 Uiso 1 1 d R . . C31 C 0.0662(3) 0.55956(17) 0.3987(3) 0.0312(8) Uani 1 1 d . . . H31 H -0.019(4) 0.5558(2) 0.3878(5) 0.037 Uiso 1 1 d R . . C32 C 0.1394(3) 0.51190(16) 0.4414(3) 0.0269(7) Uani 1 1 d . . . H32 H 0.1027(15) 0.4745(15) 0.4621(9) 0.032 Uiso 1 1 d R . . C33 C 0.2692(3) 0.51395(14) 0.4574(2) 0.0228(6) Uani 1 1 d . . . C34 C 0.3487(3) 0.46738(14) 0.5069(2) 0.0219(6) Uani 1 1 d . . . C35 C 0.4756(3) 0.47389(13) 0.5212(2) 0.0199(6) Uani 1 1 d . . . C36 C 0.5567(3) 0.42812(14) 0.5767(2) 0.0223(6) Uani 1 1 d . . . C37 C 0.6818(3) 0.43064(14) 0.5816(2) 0.0217(6) Uani 1 1 d . . . C38 C 0.3009(3) 0.41046(15) 0.5448(3) 0.0282(7) Uani 1 1 d . A . C39 C 0.5081(3) 0.37917(14) 0.6343(2) 0.0237(6) Uani 1 1 d . A . C40 C 0.3367(3) 0.31724(16) 0.6592(3) 0.0319(8) Uani 0.47(3) 1 d PDU A 1 H40 H 0.4086 0.3018 0.7138 0.038 Uiso 0.47(3) 1 calc PR A 1 C41 C 0.295(2) 0.2639(7) 0.5908(15) 0.078(6) Uani 0.47(3) 1 d PDU A 1 H41A H 0.2824 0.2286 0.6334 0.116 Uiso 0.47(3) 1 calc PR A 1 H41B H 0.3566 0.2532 0.5534 0.116 Uiso 0.47(3) 1 calc PR A 1 H41C H 0.2189 0.2742 0.5398 0.116 Uiso 0.47(3) 1 calc PR A 1 C42 C 0.2483(18) 0.3400(9) 0.7203(13) 0.057(6) Uani 0.47(3) 1 d PDU A 1 H42A H 0.1728 0.3533 0.6710 0.085 Uiso 0.47(3) 1 calc PR A 1 H42B H 0.2843 0.3749 0.7649 0.085 Uiso 0.47(3) 1 calc PR A 1 H42C H 0.2309 0.3064 0.7643 0.085 Uiso 0.47(3) 1 calc PR A 1 C40A C 0.3367(3) 0.31724(16) 0.6592(3) 0.0319(8) Uani 0.53(3) 1 d PDU A 2 H40A H 0.4089 0.2910 0.6911 0.038 Uiso 0.53(3) 1 calc PR A 2 C41A C 0.2512(11) 0.2763(4) 0.5763(7) 0.029(2) Uani 0.53(3) 1 d PDU A 2 H41D H 0.2432 0.2356 0.6067 0.043 Uiso 0.53(3) 1 calc PR A 2 H41E H 0.2848 0.2713 0.5153 0.043 Uiso 0.53(3) 1 calc PR A 2 H41F H 0.1712 0.2959 0.5543 0.043 Uiso 0.53(3) 1 calc PR A 2 C42A C 0.2819(12) 0.3347(8) 0.7477(9) 0.030(3) Uani 0.53(3) 1 d PDU A 2 H42D H 0.2118 0.3618 0.7211 0.044 Uiso 0.53(3) 1 calc PR A 2 H42E H 0.3425 0.3566 0.8021 0.044 Uiso 0.53(3) 1 calc PR A 2 H42F H 0.2558 0.2973 0.7777 0.044 Uiso 0.53(3) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0230(12) 0.0353(13) 0.0422(15) 0.0121(11) 0.0141(10) 0.0013(10) O2 0.0354(14) 0.0226(12) 0.0460(15) 0.0021(11) 0.0171(12) 0.0021(10) O3 0.0242(13) 0.0390(14) 0.0465(16) 0.0153(12) -0.0026(11) -0.0073(11) O4 0.0248(15) 0.061(2) 0.147(4) 0.073(2) 0.0202(18) 0.0098(14) O5 0.0295(16) 0.0469(18) 0.113(3) 0.0354(19) -0.0129(16) -0.0116(13) O6 0.0317(13) 0.0296(12) 0.0259(12) 0.0059(10) 0.0046(10) 0.0028(10) N1 0.0249(13) 0.0181(12) 0.0217(13) 0.0017(10) 0.0065(10) -0.0015(10) N2 0.0186(13) 0.0221(13) 0.0217(13) 0.0032(10) 0.0041(10) -0.0020(10) N3 0.0266(14) 0.0238(13) 0.0241(14) 0.0031(11) 0.0073(11) -0.0004(11) C1 0.0247(16) 0.0213(15) 0.0229(15) 0.0008(12) 0.0064(12) 0.0015(12) C2 0.0232(16) 0.0272(16) 0.0214(15) -0.0019(13) 0.0056(12) 0.0036(13) C3 0.0195(16) 0.0324(17) 0.0231(16) -0.0025(13) 0.0057(12) -0.0011(13) C4 0.0220(16) 0.0287(16) 0.0208(15) -0.0004(13) 0.0075(12) -0.0025(13) C5 0.0193(14) 0.0204(14) 0.0169(14) -0.0030(11) 0.0043(11) -0.0019(11) C6 0.0200(15) 0.0220(14) 0.0173(14) -0.0008(11) 0.0049(11) -0.0018(12) C7 0.0194(15) 0.0221(14) 0.0191(14) -0.0023(12) 0.0050(11) -0.0001(12) C8 0.0226(15) 0.0191(14) 0.0178(14) -0.0019(11) 0.0067(11) -0.0014(12) C9 0.0223(15) 0.0224(15) 0.0199(15) 0.0003(12) 0.0061(12) 0.0034(12) C10 0.0287(17) 0.0238(16) 0.0268(17) -0.0001(13) 0.0083(13) 0.0059(13) C11 0.0249(17) 0.0347(18) 0.0260(17) 0.0027(14) 0.0056(13) 0.0095(14) C12 0.0207(16) 0.0365(18) 0.0223(16) -0.0042(14) 0.0063(12) 0.0043(13) C13 0.0186(15) 0.0314(17) 0.0202(15) 0.0001(13) 0.0066(12) 0.0018(13) C14 0.0204(15) 0.0241(15) 0.0165(14) -0.0024(12) 0.0049(11) 0.0018(12) C15 0.0197(15) 0.0219(14) 0.0177(14) -0.0003(11) 0.0053(11) -0.0001(12) C16 0.0186(14) 0.0218(14) 0.0163(14) -0.0035(11) 0.0042(11) -0.0009(11) C17 0.0184(14) 0.0221(14) 0.0163(14) -0.0003(11) 0.0056(11) 0.0003(11) C18 0.0197(15) 0.0226(14) 0.0154(14) -0.0026(11) 0.0051(11) 0.0004(12) C19 0.0190(15) 0.0254(15) 0.0226(15) 0.0004(12) 0.0043(12) -0.0029(12) C20 0.0248(16) 0.0220(15) 0.0259(16) -0.0003(13) 0.0070(13) 0.0008(12) C21 0.0222(16) 0.0270(16) 0.0261(16) 0.0029(13) 0.0052(13) -0.0010(13) C22 0.0221(16) 0.0258(16) 0.0362(19) 0.0086(14) 0.0060(14) 0.0005(13) C23 0.0328(18) 0.0226(15) 0.0273(17) 0.0054(13) 0.0107(14) -0.0034(14) C24 0.038(2) 0.0328(18) 0.0253(17) 0.0050(14) 0.0085(14) -0.0075(15) C25 0.046(2) 0.0320(18) 0.0280(18) -0.0005(15) 0.0029(16) -0.0143(16) C26 0.0242(16) 0.0227(15) 0.0235(16) 0.0052(12) 0.0056(13) -0.0037(12) C27 0.0350(19) 0.0245(16) 0.0367(19) 0.0027(14) 0.0143(15) -0.0040(14) C28 0.039(2) 0.0302(17) 0.0334(19) -0.0062(15) 0.0179(16) -0.0116(15) C29 0.0310(18) 0.0272(16) 0.0240(16) 0.0022(13) 0.0082(13) 0.0080(14) C30 0.0290(18) 0.0336(18) 0.0329(19) 0.0074(15) 0.0087(14) 0.0130(15) C31 0.0262(17) 0.042(2) 0.0278(17) 0.0047(15) 0.0109(14) 0.0083(15) C32 0.0277(17) 0.0306(17) 0.0234(16) 0.0010(13) 0.0081(13) 0.0020(14) C33 0.0261(16) 0.0269(16) 0.0155(14) -0.0029(12) 0.0057(12) 0.0008(13) C34 0.0236(16) 0.0227(15) 0.0182(14) -0.0028(12) 0.0029(12) -0.0001(12) C35 0.0241(16) 0.0198(14) 0.0149(14) -0.0026(11) 0.0038(11) 0.0001(12) C36 0.0292(17) 0.0200(14) 0.0168(14) -0.0044(12) 0.0041(12) 0.0007(12) C37 0.0240(15) 0.0242(15) 0.0173(14) 0.0000(12) 0.0056(12) 0.0030(12) C38 0.0255(17) 0.0240(16) 0.0324(18) 0.0005(13) 0.0022(13) -0.0012(13) C39 0.0256(16) 0.0225(15) 0.0226(15) -0.0035(12) 0.0054(12) 0.0017(13) C40 0.0291(18) 0.0346(18) 0.0336(19) 0.0106(15) 0.0108(15) -0.0001(14) C41 0.131(16) 0.016(6) 0.117(13) 0.005(6) 0.090(12) 0.011(8) C42 0.079(12) 0.059(11) 0.046(9) -0.040(8) 0.042(9) -0.053(9) C40A 0.0291(18) 0.0346(18) 0.0336(19) 0.0106(15) 0.0108(15) -0.0001(14) C41A 0.056(6) 0.009(4) 0.025(4) -0.001(3) 0.019(4) -0.002(3) C42A 0.033(5) 0.033(5) 0.022(4) -0.005(4) 0.005(4) -0.011(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C19 1.229(4) . ? O2 C20 1.222(4) . ? O3 C21 1.223(4) . ? O4 C22 1.210(4) . ? O5 C38 1.212(4) . ? O6 C39 1.225(4) . ? N1 C19 1.378(4) . ? N1 C20 1.393(4) . ? N1 C23 1.499(4) . ? N2 C21 1.384(4) . ? N2 C22 1.389(4) . ? N2 C26 1.500(4) . ? N3 C39 1.385(4) . ? N3 C38 1.388(4) . ? N3 C40 1.500(4) . ? C1 C2 1.367(4) . ? C1 C18 1.436(4) . ? C1 H1 0.9484 . ? C2 C3 1.411(4) . ? C2 H2 1.0057 . ? C3 C4 1.356(4) . ? C3 H3 1.0237 . ? C4 C5 1.436(4) . ? C4 H4 0.9685 . ? C5 C6 1.410(4) . ? C5 C18 1.449(4) . ? C6 C7 1.409(4) . ? C6 C19 1.499(4) . ? C7 C8 1.413(4) . ? C7 C16 1.442(4) . ? C8 C9 1.410(4) . ? C8 C20 1.488(4) . ? C9 C10 1.434(4) . ? C9 C14 1.450(4) . ? C10 C11 1.367(5) . ? C10 H10 0.9681 . ? C11 C12 1.406(5) . ? C11 H11 0.9622 . ? C12 C13 1.363(4) . ? C12 H12 1.0005 . ? C13 C14 1.435(4) . ? C13 H13 0.9704 . ? C14 C15 1.414(4) . ? C15 C16 1.414(4) . ? C15 C21 1.491(4) . ? C16 C17 1.418(4) . ? C17 C18 1.415(4) . ? C17 C22 1.491(4) . ? C23 C25 1.516(5) . ? C23 C24 1.521(5) . ? C23 H23 1.0418 . ? C24 H24A 1.0304 . ? C24 H24B 1.0304 . ? C24 H24C 1.0304 . ? C25 H25A 1.0168 . ? C25 H25B 1.0168 . ? C25 H25C 1.0168 . ? C26 C27 1.522(5) . ? C26 C28 1.523(5) . ? C26 H26 0.9944 . ? C27 H27A 1.0016 . ? C27 H27B 1.0016 . ? C27 H27C 1.0016 . ? C28 H28A 1.0031 . ? C28 H28B 1.0031 . ? C28 H28C 1.0031 . ? C29 C30 1.355(5) . ? C29 C37 1.456(4) 3_666 ? C29 H29 1.0026 . ? C30 C31 1.415(5) . ? C30 H30 0.9758 . ? C31 C32 1.354(5) . ? C31 H31 0.9531 . ? C32 C33 1.441(4) . ? C32 H32 0.9800 . ? C33 C34 1.399(4) . ? C33 C37 1.468(4) 3_666 ? C34 C35 1.418(4) . ? C34 C38 1.483(4) . ? C35 C36 1.422(4) . ? C35 C35 1.433(6) 3_666 ? C36 C37 1.412(4) . ? C36 C39 1.488(4) . ? C37 C29 1.456(4) 3_666 ? C37 C33 1.468(4) 3_666 ? C40 C41 1.464(12) . ? C40 C42 1.522(12) . ? C40 H40 1.0000 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C41A H41D 0.9800 . ? C41A H41E 0.9800 . ? C41A H41F 0.9800 . ? C42A H42D 0.9800 . ? C42A H42E 0.9800 . ? C42A H42F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19 N1 C20 122.8(3) . . ? C19 N1 C23 120.4(3) . . ? C20 N1 C23 116.7(3) . . ? C21 N2 C22 123.2(3) . . ? C21 N2 C26 118.5(2) . . ? C22 N2 C26 117.7(3) . . ? C39 N3 C38 124.3(3) . . ? C39 N3 C40 116.8(3) . . ? C38 N3 C40 118.8(3) . . ? C2 C1 C18 121.9(3) . . ? C2 C1 H1 119.1 . . ? C18 C1 H1 119.1 . . ? C1 C2 C3 120.3(3) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 120.0(3) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 122.6(3) . . ? C3 C4 H4 118.7 . . ? C5 C4 H4 118.7 . . ? C6 C5 C4 122.8(3) . . ? C6 C5 C18 119.7(3) . . ? C4 C5 C18 117.4(3) . . ? C7 C6 C5 120.4(3) . . ? C7 C6 C19 118.0(3) . . ? C5 C6 C19 121.4(3) . . ? C6 C7 C8 120.7(3) . . ? C6 C7 C16 119.9(3) . . ? C8 C7 C16 119.4(3) . . ? C9 C8 C7 121.4(3) . . ? C9 C8 C20 120.9(3) . . ? C7 C8 C20 117.7(3) . . ? C8 C9 C10 122.6(3) . . ? C8 C9 C14 119.2(3) . . ? C10 C9 C14 118.1(3) . . ? C11 C10 C9 120.9(3) . . ? C11 C10 H10 119.6 . . ? C9 C10 H10 119.6 . . ? C10 C11 C12 121.3(3) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C13 C12 C11 120.1(3) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 121.6(3) . . ? C12 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? C15 C14 C13 122.9(3) . . ? C15 C14 C9 119.0(3) . . ? C13 C14 C9 118.0(3) . . ? C14 C15 C16 121.7(3) . . ? C14 C15 C21 120.7(3) . . ? C16 C15 C21 117.6(3) . . ? C15 C16 C17 121.9(3) . . ? C15 C16 C7 118.8(3) . . ? C17 C16 C7 119.3(3) . . ? C18 C17 C16 120.6(3) . . ? C18 C17 C22 121.2(3) . . ? C16 C17 C22 118.2(3) . . ? C17 C18 C1 122.8(3) . . ? C17 C18 C5 119.5(3) . . ? C1 C18 C5 117.7(3) . . ? O1 C19 N1 119.5(3) . . ? O1 C19 C6 122.9(3) . . ? N1 C19 C6 117.7(3) . . ? O2 C20 N1 120.2(3) . . ? O2 C20 C8 123.0(3) . . ? N1 C20 C8 116.8(3) . . ? O3 C21 N2 119.4(3) . . ? O3 C21 C15 123.6(3) . . ? N2 C21 C15 117.0(3) . . ? O4 C22 N2 118.2(3) . . ? O4 C22 C17 123.9(3) . . ? N2 C22 C17 117.9(3) . . ? N1 C23 C25 111.9(3) . . ? N1 C23 C24 112.8(3) . . ? C25 C23 C24 113.5(3) . . ? N1 C23 H23 106.0 . . ? C25 C23 H23 106.0 . . ? C24 C23 H23 106.0 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N2 C26 C27 112.1(3) . . ? N2 C26 C28 111.6(3) . . ? C27 C26 C28 113.0(3) . . ? N2 C26 H26 106.5 . . ? C27 C26 H26 106.5 . . ? C28 C26 H26 106.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C37 119.9(3) . 3_666 ? C30 C29 H29 120.0 . . ? C37 C29 H29 120.0 3_666 . ? C29 C30 C31 121.7(3) . . ? C29 C30 H30 119.2 . . ? C31 C30 H30 119.2 . . ? C32 C31 C30 120.3(3) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C33 122.6(3) . . ? C31 C32 H32 118.7 . . ? C33 C32 H32 118.7 . . ? C34 C33 C32 124.4(3) . . ? C34 C33 C37 119.4(3) . 3_666 ? C32 C33 C37 116.2(3) . 3_666 ? C33 C34 C35 120.6(3) . . ? C33 C34 C38 120.2(3) . . ? C35 C34 C38 119.2(3) . . ? C34 C35 C36 120.5(3) . . ? C34 C35 C35 120.7(3) . 3_666 ? C36 C35 C35 118.8(3) . 3_666 ? C37 C36 C35 120.9(3) . . ? C37 C36 C39 120.5(3) . . ? C35 C36 C39 118.6(3) . . ? C36 C37 C29 122.1(3) . 3_666 ? C36 C37 C33 119.0(3) . 3_666 ? C29 C37 C33 118.9(3) 3_666 3_666 ? O5 C38 N3 118.2(3) . . ? O5 C38 C34 124.0(3) . . ? N3 C38 C34 117.7(3) . . ? O6 C39 N3 120.1(3) . . ? O6 C39 C36 122.6(3) . . ? N3 C39 C36 117.4(3) . . ? C41 C40 N3 115.2(8) . . ? C41 C40 C42 115.2(10) . . ? N3 C40 C42 110.3(8) . . ? C41 C40 H40 105.0 . . ? N3 C40 H40 105.0 . . ? C42 C40 H40 105.0 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? H41D C41A H41E 109.5 . . ? H41D C41A H41F 109.5 . . ? H41E C41A H41F 109.5 . . ? H42D C42A H42E 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18 C1 C2 C3 0.2(5) . . . . ? C1 C2 C3 C4 -1.9(5) . . . . ? C2 C3 C4 C5 1.5(5) . . . . ? C3 C4 C5 C6 177.3(3) . . . . ? C3 C4 C5 C18 0.4(4) . . . . ? C4 C5 C6 C7 -172.5(3) . . . . ? C18 C5 C6 C7 4.4(4) . . . . ? C4 C5 C6 C19 11.4(4) . . . . ? C18 C5 C6 C19 -171.7(3) . . . . ? C5 C6 C7 C8 171.5(3) . . . . ? C19 C6 C7 C8 -12.2(4) . . . . ? C5 C6 C7 C16 -9.3(4) . . . . ? C19 C6 C7 C16 167.0(3) . . . . ? C6 C7 C8 C9 172.4(3) . . . . ? C16 C7 C8 C9 -6.8(4) . . . . ? C6 C7 C8 C20 -9.4(4) . . . . ? C16 C7 C8 C20 171.4(3) . . . . ? C7 C8 C9 C10 -175.5(3) . . . . ? C20 C8 C9 C10 6.3(4) . . . . ? C7 C8 C9 C14 0.9(4) . . . . ? C20 C8 C9 C14 -177.3(3) . . . . ? C8 C9 C10 C11 176.8(3) . . . . ? C14 C9 C10 C11 0.3(5) . . . . ? C9 C10 C11 C12 1.0(5) . . . . ? C10 C11 C12 C13 -1.1(5) . . . . ? C11 C12 C13 C14 -0.1(5) . . . . ? C12 C13 C14 C15 -179.8(3) . . . . ? C12 C13 C14 C9 1.4(4) . . . . ? C8 C9 C14 C15 3.1(4) . . . . ? C10 C9 C14 C15 179.7(3) . . . . ? C8 C9 C14 C13 -178.0(3) . . . . ? C10 C9 C14 C13 -1.4(4) . . . . ? C13 C14 C15 C16 -179.8(3) . . . . ? C9 C14 C15 C16 -1.0(4) . . . . ? C13 C14 C15 C21 2.4(4) . . . . ? C9 C14 C15 C21 -178.7(3) . . . . ? C14 C15 C16 C17 176.3(3) . . . . ? C21 C15 C16 C17 -5.9(4) . . . . ? C14 C15 C16 C7 -4.9(4) . . . . ? C21 C15 C16 C7 172.9(3) . . . . ? C6 C7 C16 C15 -170.5(3) . . . . ? C8 C7 C16 C15 8.8(4) . . . . ? C6 C7 C16 C17 8.3(4) . . . . ? C8 C7 C16 C17 -172.4(3) . . . . ? C15 C16 C17 C18 176.2(3) . . . . ? C7 C16 C17 C18 -2.6(4) . . . . ? C15 C16 C17 C22 -6.4(4) . . . . ? C7 C16 C17 C22 174.8(3) . . . . ? C16 C17 C18 C1 178.2(3) . . . . ? C22 C17 C18 C1 0.9(4) . . . . ? C16 C17 C18 C5 -2.2(4) . . . . ? C22 C17 C18 C5 -179.5(3) . . . . ? C2 C1 C18 C17 -178.7(3) . . . . ? C2 C1 C18 C5 1.7(4) . . . . ? C6 C5 C18 C17 1.4(4) . . . . ? C4 C5 C18 C17 178.4(3) . . . . ? C6 C5 C18 C1 -179.0(3) . . . . ? C4 C5 C18 C1 -2.0(4) . . . . ? C20 N1 C19 O1 178.4(3) . . . . ? C23 N1 C19 O1 -5.8(4) . . . . ? C20 N1 C19 C6 -1.0(4) . . . . ? C23 N1 C19 C6 174.8(3) . . . . ? C7 C6 C19 O1 -161.4(3) . . . . ? C5 C6 C19 O1 14.8(5) . . . . ? C7 C6 C19 N1 18.1(4) . . . . ? C5 C6 C19 N1 -165.8(3) . . . . ? C19 N1 C20 O2 159.4(3) . . . . ? C23 N1 C20 O2 -16.6(4) . . . . ? C19 N1 C20 C8 -20.6(4) . . . . ? C23 N1 C20 C8 163.4(3) . . . . ? C9 C8 C20 O2 24.2(5) . . . . ? C7 C8 C20 O2 -154.1(3) . . . . ? C9 C8 C20 N1 -155.8(3) . . . . ? C7 C8 C20 N1 25.9(4) . . . . ? C22 N2 C21 O3 155.1(3) . . . . ? C26 N2 C21 O3 -15.9(4) . . . . ? C22 N2 C21 C15 -24.1(4) . . . . ? C26 N2 C21 C15 164.9(3) . . . . ? C14 C15 C21 O3 19.3(5) . . . . ? C16 C15 C21 O3 -158.5(3) . . . . ? C14 C15 C21 N2 -161.5(3) . . . . ? C16 C15 C21 N2 20.7(4) . . . . ? C21 N2 C22 O4 -169.5(4) . . . . ? C26 N2 C22 O4 1.6(5) . . . . ? C21 N2 C22 C17 11.7(5) . . . . ? C26 N2 C22 C17 -177.2(3) . . . . ? C18 C17 C22 O4 2.8(6) . . . . ? C16 C17 C22 O4 -174.6(4) . . . . ? C18 C17 C22 N2 -178.4(3) . . . . ? C16 C17 C22 N2 4.2(4) . . . . ? C19 N1 C23 C25 -69.8(4) . . . . ? C20 N1 C23 C25 106.2(3) . . . . ? C19 N1 C23 C24 59.7(4) . . . . ? C20 N1 C23 C24 -124.3(3) . . . . ? C21 N2 C26 C27 74.1(4) . . . . ? C22 N2 C26 C27 -97.4(3) . . . . ? C21 N2 C26 C28 -53.8(4) . . . . ? C22 N2 C26 C28 134.7(3) . . . . ? C37 C29 C30 C31 -1.3(5) 3_666 . . . ? C29 C30 C31 C32 4.4(5) . . . . ? C30 C31 C32 C33 -1.7(5) . . . . ? C31 C32 C33 C34 176.0(3) . . . . ? C31 C32 C33 C37 -3.9(5) . . . 3_666 ? C32 C33 C34 C35 -178.7(3) . . . . ? C37 C33 C34 C35 1.2(4) 3_666 . . . ? C32 C33 C34 C38 1.4(5) . . . . ? C37 C33 C34 C38 -178.7(3) 3_666 . . . ? C33 C34 C35 C36 176.5(3) . . . . ? C38 C34 C35 C36 -3.6(4) . . . . ? C33 C34 C35 C35 -4.6(5) . . . 3_666 ? C38 C34 C35 C35 175.4(3) . . . 3_666 ? C34 C35 C36 C37 173.0(3) . . . . ? C35 C35 C36 C37 -6.0(5) 3_666 . . . ? C34 C35 C36 C39 -10.1(4) . . . . ? C35 C35 C36 C39 170.9(3) 3_666 . . . ? C35 C36 C37 C29 -169.4(3) . . . 3_666 ? C39 C36 C37 C29 13.7(4) . . . 3_666 ? C35 C36 C37 C33 9.3(4) . . . 3_666 ? C39 C36 C37 C33 -167.6(3) . . . 3_666 ? C39 N3 C38 O5 179.4(4) . . . . ? C40 N3 C38 O5 -5.6(5) . . . . ? C39 N3 C38 C34 -3.0(5) . . . . ? C40 N3 C38 C34 172.0(3) . . . . ? C33 C34 C38 O5 7.8(5) . . . . ? C35 C34 C38 O5 -172.1(4) . . . . ? C33 C34 C38 N3 -169.6(3) . . . . ? C35 C34 C38 N3 10.4(4) . . . . ? C38 N3 C39 O6 168.3(3) . . . . ? C40 N3 C39 O6 -6.8(4) . . . . ? C38 N3 C39 C36 -10.6(4) . . . . ? C40 N3 C39 C36 174.3(3) . . . . ? C37 C36 C39 O6 15.2(5) . . . . ? C35 C36 C39 O6 -161.7(3) . . . . ? C37 C36 C39 N3 -165.9(3) . . . . ? C35 C36 C39 N3 17.1(4) . . . . ? C39 N3 C40 C41 -105.5(11) . . . . ? C38 N3 C40 C41 79.1(12) . . . . ? C39 N3 C40 C42 122.0(9) . . . . ? C38 N3 C40 C42 -53.4(9) . . . . ? # Attachment '5112_web_deposit_cif_file_1_ShuhieKatsuta_1303371323.cif' data_20100929 _database_code_depnum_ccdc_archive 'CCDC 822760' #TrackingRef '5112_web_deposit_cif_file_1_ShuhieKatsuta_1303371323.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H34 N2 O4' _chemical_formula_moiety 'C34 H34 N2 O4' _chemical_formula_weight 534.65 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.0736(10) _cell_length_b 11.1410(12) _cell_length_c 13.7743(11) _cell_angle_alpha 76.275(5) _cell_angle_beta 75.947(5) _cell_angle_gamma 64.225(6) _cell_volume 1335.0(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2161 _cell_measurement_theta_min 3.35 _cell_measurement_theta_max 67.92 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.330 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568.00 _exptl_absorpt_coefficient_mu 0.696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.634 _exptl_absorpt_correction_T_max 0.986 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _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 10.000 _diffrn_reflns_number 15037 _diffrn_reflns_av_R_equivalents 0.0989 _diffrn_reflns_theta_max 66.00 _diffrn_reflns_theta_full 66.00 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _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 4605 _reflns_number_gt 2164 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0839 _refine_ls_wR_factor_ref 0.2334 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4588 _refine_ls_number_parameters 361 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0890P)^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 0.000 _refine_diff_density_max 0.310 _refine_diff_density_min -0.350 _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 0.018 0.009 ; 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) ; O O 0.049 0.032 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.031 0.018 ; 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 0.2711(3) 0.9223(3) 0.45226(18) 0.0524(8) Uani 1.0 2 d . . . O2 O 0.6596(3) 0.6979(3) 0.22944(19) 0.0561(8) Uani 1.0 2 d . . . O3 O -0.2926(3) 0.8896(3) 0.39228(19) 0.0555(8) Uani 1.0 2 d . . . O4 O 0.2074(3) 0.7432(3) 0.30565(19) 0.0519(8) Uani 1.0 2 d . . . N1 N 0.4694(4) 0.8093(3) 0.3432(3) 0.0447(8) Uani 1.0 2 d . . . N2 N -0.0409(4) 0.8177(3) 0.3580(3) 0.0486(9) Uani 1.0 2 d . . . C1 C 1.0076(5) 0.3498(4) 0.3036(3) 0.0484(11) Uani 1.0 2 d . . . C2 C 0.8743(5) 0.4584(4) 0.3073(3) 0.0508(11) Uani 1.0 2 d . . . C3 C 0.7461(5) 0.4529(4) 0.3784(3) 0.0471(10) Uani 1.0 2 d . . . C4 C 0.6109(4) 0.5665(4) 0.3886(3) 0.0422(10) Uani 1.0 2 d . . . C5 C 0.4934(4) 0.5632(4) 0.4677(3) 0.0407(10) Uani 1.0 2 d . . . C6 C 0.3632(4) 0.6812(4) 0.4852(3) 0.0431(10) Uani 1.0 2 d . . . C7 C 0.2385(5) 0.6731(4) 0.5571(3) 0.0466(10) Uani 1.0 2 d . . . C8 C 0.0956(5) 0.7845(4) 0.5644(3) 0.0494(11) Uani 1.0 2 d . . . C9 C -0.0229(5) 0.7727(4) 0.6309(3) 0.0502(11) Uani 1.0 2 d . . . C10 C 0.5850(5) 0.6916(4) 0.3133(3) 0.0481(10) Uani 1.0 2 d . . . C11 C 0.3609(5) 0.8133(4) 0.4279(3) 0.0439(10) Uani 1.0 2 d . . . C12 C 0.4593(4) 0.9370(4) 0.2769(3) 0.0466(10) Uani 1.0 2 d . . . C13 C 0.3726(5) 0.9674(4) 0.1913(3) 0.0518(11) Uani 1.0 2 d . . . C14 C 0.3375(5) 1.1098(4) 0.1329(3) 0.0573(12) Uani 1.0 2 d . . . C15 C 0.4674(5) 1.1470(4) 0.0832(3) 0.0558(12) Uani 1.0 2 d . . . C16 C 0.4196(5) 1.2871(4) 0.0198(3) 0.0601(12) Uani 1.0 2 d . . . C17 C 0.5488(5) 1.3272(4) -0.0336(4) 0.0691(14) Uani 1.0 2 d . . . C18 C 0.4887(5) 0.3569(4) 0.2773(3) 0.0538(11) Uani 1.0 2 d . . . C19 C 0.3638(4) 0.4688(4) 0.2966(3) 0.0467(10) Uani 1.0 2 d . . . C20 C 0.2460(4) 0.4633(4) 0.3776(3) 0.0401(9) Uani 1.0 2 d . . . C21 C 0.1130(5) 0.5768(4) 0.3983(3) 0.0452(10) Uani 1.0 2 d . . . C22 C -0.0090(5) 0.5640(4) 0.4691(3) 0.0460(10) Uani 1.0 2 d . . . C23 C -0.1485(5) 0.6748(4) 0.4805(3) 0.0448(10) Uani 1.0 2 d . . . C24 C -0.2646(4) 0.6654(4) 0.5594(3) 0.0424(10) Uani 1.0 2 d . . . C25 C -0.3998(4) 0.7799(4) 0.5833(3) 0.0469(10) Uani 1.0 2 d . . . C26 C -0.5073(5) 0.7687(4) 0.6619(3) 0.0508(11) Uani 1.0 2 d . . . C27 C 0.1016(5) 0.7144(4) 0.3500(3) 0.0473(10) Uani 1.0 2 d . . . C28 C -0.1718(5) 0.8004(4) 0.4083(3) 0.0482(11) Uani 1.0 2 d . . . C29 C -0.0536(5) 0.9560(4) 0.3134(3) 0.0474(10) Uani 1.0 2 d . . . C30 C -0.0585(5) 0.9906(4) 0.2014(3) 0.0508(11) Uani 1.0 2 d . . . C31 C -0.0700(5) 1.1359(4) 0.1627(3) 0.0534(11) Uani 1.0 2 d . . . C32 C -0.0570(5) 1.1745(4) 0.0492(3) 0.0585(12) Uani 1.0 2 d . . . C33 C -0.0744(5) 1.3204(4) 0.0136(4) 0.0646(13) Uani 1.0 2 d . . . C34 C -0.0585(6) 1.3587(5) -0.1003(4) 0.0788(15) Uani 1.0 2 d . . . H1 H 1.0912 0.3563 0.2564 0.0580 Uiso 1.0 2 calc R . . H2 H 0.8660 0.5394 0.2620 0.0609 Uiso 1.0 2 calc R . . H8 H 0.0841 0.8680 0.5219 0.0593 Uiso 1.0 2 calc R . . H9 H -0.1171 0.8471 0.6335 0.0603 Uiso 1.0 2 calc R . . H12A H 0.5613 0.9320 0.2477 0.0560 Uiso 1.0 2 calc R . . H12B H 0.4096 1.0115 0.3177 0.0560 Uiso 1.0 2 calc R . . H13A H 0.2778 0.9560 0.2198 0.0622 Uiso 1.0 2 calc R . . H13B H 0.4315 0.9014 0.1438 0.0622 Uiso 1.0 2 calc R . . H14A H 0.2797 1.1223 0.0799 0.0688 Uiso 1.0 2 calc R . . H14B H 0.2718 1.1744 0.1802 0.0688 Uiso 1.0 2 calc R . . H15A H 0.5380 1.0796 0.0392 0.0669 Uiso 1.0 2 calc R . . H15B H 0.5205 1.1442 0.1360 0.0669 Uiso 1.0 2 calc R . . H16A H 0.3642 1.2902 -0.0316 0.0721 Uiso 1.0 2 calc R . . H16B H 0.3504 1.3543 0.0644 0.0721 Uiso 1.0 2 calc R . . H17A H 0.6148 1.2646 -0.0812 0.0829 Uiso 1.0 2 calc R . . H17B H 0.6051 1.3237 0.0166 0.0829 Uiso 1.0 2 calc R . . H17C H 0.5097 1.4190 -0.0705 0.0829 Uiso 1.0 2 calc R . . H18 H 0.5644 0.3632 0.2222 0.0645 Uiso 1.0 2 calc R . . H19 H 0.3544 0.5527 0.2554 0.0560 Uiso 1.0 2 calc R . . H25 H -0.4144 0.8654 0.5432 0.0563 Uiso 1.0 2 calc R . . H26 H -0.5957 0.8461 0.6760 0.0610 Uiso 1.0 2 calc R . . H29A H 0.0325 0.9678 0.3259 0.0569 Uiso 1.0 2 calc R . . H29B H -0.1454 1.0208 0.3487 0.0569 Uiso 1.0 2 calc R . . H30A H -0.1457 0.9817 0.1878 0.0610 Uiso 1.0 2 calc R . . H30B H 0.0329 0.9269 0.1650 0.0610 Uiso 1.0 2 calc R . . H31A H -0.1671 1.1990 0.1942 0.0641 Uiso 1.0 2 calc R . . H31B H 0.0098 1.1468 0.1852 0.0641 Uiso 1.0 2 calc R . . H32A H -0.1345 1.1609 0.0261 0.0702 Uiso 1.0 2 calc R . . H32B H 0.0417 1.1140 0.0174 0.0702 Uiso 1.0 2 calc R . . H33A H -0.1739 1.3809 0.0444 0.0775 Uiso 1.0 2 calc R . . H33B H 0.0018 1.3344 0.0380 0.0775 Uiso 1.0 2 calc R . . H34A H -0.1371 1.3500 -0.1246 0.0946 Uiso 1.0 2 calc R . . H34B H 0.0394 1.2989 -0.1314 0.0946 Uiso 1.0 2 calc R . . H34C H -0.0676 1.4522 -0.1186 0.0946 Uiso 1.0 2 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 0.0526(17) 0.0333(14) 0.0602(17) -0.0081(13) -0.0041(13) -0.0099(12) O2 0.0537(17) 0.0457(16) 0.0527(16) -0.0112(13) -0.0031(14) -0.0012(12) O3 0.0510(17) 0.0351(15) 0.0672(18) -0.0062(13) -0.0114(14) -0.0039(13) O4 0.0551(18) 0.0373(15) 0.0578(16) -0.0181(13) -0.0017(14) -0.0053(12) N1 0.0436(19) 0.0303(16) 0.0555(19) -0.0126(14) -0.0049(15) -0.0056(14) N2 0.054(2) 0.0285(16) 0.0519(19) -0.0099(15) -0.0052(16) -0.0017(14) C1 0.054(3) 0.038(2) 0.051(3) -0.0166(19) -0.0051(19) -0.0105(17) C2 0.055(3) 0.0310(19) 0.053(3) -0.0065(18) -0.005(2) -0.0086(17) C3 0.049(3) 0.0322(19) 0.050(3) -0.0089(18) -0.0039(19) -0.0054(16) C4 0.041(3) 0.035(2) 0.047(2) -0.0129(18) -0.0048(17) -0.0056(16) C5 0.039(2) 0.033(2) 0.053(3) -0.0138(18) -0.0146(18) -0.0050(16) C6 0.046(3) 0.032(2) 0.045(2) -0.0075(18) -0.0122(18) -0.0060(16) C7 0.052(3) 0.0302(19) 0.050(3) -0.0089(18) -0.0058(19) -0.0085(16) C8 0.057(3) 0.033(2) 0.050(3) -0.0090(19) -0.011(2) -0.0084(17) C9 0.053(3) 0.034(2) 0.055(3) -0.0092(19) -0.004(2) -0.0133(17) C10 0.047(3) 0.034(2) 0.052(3) -0.0086(18) -0.0053(19) -0.0042(17) C11 0.052(3) 0.0286(19) 0.048(3) -0.0125(18) -0.0107(19) -0.0034(16) C12 0.045(3) 0.0327(19) 0.056(3) -0.0116(18) -0.0090(19) -0.0023(17) C13 0.049(3) 0.037(2) 0.061(3) -0.0126(19) -0.0066(19) -0.0033(18) C14 0.056(3) 0.044(3) 0.057(3) -0.011(2) -0.005(2) -0.0022(19) C15 0.056(3) 0.043(3) 0.057(3) -0.013(2) -0.005(2) -0.0073(19) C16 0.069(3) 0.045(3) 0.055(3) -0.018(3) -0.002(3) -0.0029(19) C17 0.078(4) 0.046(3) 0.069(3) -0.018(3) 0.001(3) -0.010(2) C18 0.053(3) 0.042(3) 0.057(3) -0.012(2) -0.003(2) -0.0104(19) C19 0.042(3) 0.038(2) 0.056(3) -0.0118(18) -0.0095(19) -0.0077(17) C20 0.038(3) 0.0316(19) 0.049(2) -0.0114(17) -0.0074(17) -0.0061(16) C21 0.057(3) 0.035(2) 0.041(2) -0.0164(19) -0.0059(19) -0.0087(16) C22 0.055(3) 0.034(2) 0.041(2) -0.0103(19) -0.0047(18) -0.0073(16) C23 0.048(3) 0.034(2) 0.047(2) -0.0126(18) -0.0054(18) -0.0078(16) C24 0.038(3) 0.034(2) 0.056(3) -0.0101(17) -0.0162(18) -0.0075(16) C25 0.043(3) 0.040(2) 0.056(3) -0.0111(18) -0.0145(19) -0.0063(17) C26 0.043(3) 0.035(2) 0.061(3) -0.0044(18) -0.003(2) -0.0111(18) C27 0.055(3) 0.032(2) 0.049(3) -0.013(2) -0.004(2) -0.0078(16) C28 0.059(3) 0.031(2) 0.050(3) -0.015(2) -0.006(2) -0.0078(17) C29 0.054(3) 0.0292(19) 0.055(3) -0.0160(18) -0.0057(19) -0.0030(16) C30 0.053(3) 0.038(2) 0.057(3) -0.0181(19) -0.0076(19) -0.0014(17) C31 0.056(3) 0.039(2) 0.058(3) -0.015(2) -0.009(2) -0.0036(18) C32 0.064(3) 0.044(3) 0.063(3) -0.017(2) -0.014(3) -0.0019(19) C33 0.074(3) 0.044(3) 0.067(3) -0.020(3) -0.012(3) 0.003(2) C34 0.083(4) 0.058(3) 0.076(4) -0.020(3) -0.008(3) 0.004(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _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 C11 1.223(4) yes . . O2 C10 1.221(5) yes . . O3 C28 1.222(5) yes . . O4 C27 1.225(6) yes . . N1 C10 1.392(4) yes . . N1 C11 1.386(5) yes . . N1 C12 1.474(5) yes . . N2 C27 1.394(5) yes . . N2 C28 1.404(6) yes . . N2 C29 1.478(5) yes . . C1 C2 1.361(5) yes . . C1 C9 1.414(5) yes . 2_666 C2 C3 1.434(6) yes . . C3 C4 1.404(5) yes . . C3 C7 1.439(5) yes . 2_666 C4 C5 1.408(5) yes . . C4 C10 1.489(5) yes . . C5 C5 1.447(5) yes . 2_666 C5 C6 1.415(4) yes . . C6 C7 1.421(6) yes . . C6 C11 1.490(5) yes . . C7 C8 1.434(5) yes . . C8 C9 1.353(6) yes . . C12 C13 1.524(7) yes . . C13 C14 1.527(5) yes . . C14 C15 1.502(7) yes . . C15 C16 1.528(5) yes . . C16 C17 1.523(7) yes . . C18 C19 1.356(5) yes . . C18 C26 1.409(6) yes . 2_566 C19 C20 1.431(5) yes . . C20 C21 1.410(5) yes . . C20 C24 1.448(5) yes . 2_566 C21 C22 1.409(6) yes . . C21 C27 1.485(6) yes . . C22 C22 1.438(5) yes . 2_566 C22 C23 1.414(5) yes . . C23 C24 1.413(5) yes . . C23 C28 1.473(5) yes . . C24 C25 1.435(5) yes . . C25 C26 1.359(6) yes . . C29 C30 1.506(6) yes . . C30 C31 1.542(6) yes . . C31 C32 1.509(6) yes . . C32 C33 1.526(6) yes . . C33 C34 1.513(6) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C12 H12A 0.990 no . . C12 H12B 0.990 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C29 H29A 0.990 no . . C29 H29B 0.990 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32A 0.990 no . . C32 H32B 0.990 no . . C33 H33A 0.990 no . . C33 H33B 0.990 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 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 C10 N1 C11 124.5(3) yes . . . C10 N1 C12 117.0(3) yes . . . C11 N1 C12 118.4(3) yes . . . C27 N2 C28 124.7(3) yes . . . C27 N2 C29 117.4(4) yes . . . C28 N2 C29 117.9(3) yes . . . C2 C1 C9 120.7(4) yes . . 2_666 C1 C2 C3 121.2(4) yes . . . C2 C3 C4 122.1(4) yes . . . C2 C3 C7 117.7(3) yes . . 2_666 C4 C3 C7 120.2(4) yes . . 2_666 C3 C4 C5 120.9(3) yes . . . C3 C4 C10 120.9(3) yes . . . C5 C4 C10 118.1(3) yes . . . C4 C5 C5 119.2(3) yes . . 2_666 C4 C5 C6 121.2(3) yes . . . C5 C5 C6 119.6(3) yes 2_666 . . C5 C6 C7 120.3(4) yes . . . C5 C6 C11 118.6(4) yes . . . C7 C6 C11 121.0(3) yes . . . C3 C7 C6 118.9(3) yes 2_666 . . C3 C7 C8 118.7(4) yes 2_666 . . C6 C7 C8 122.2(3) yes . . . C7 C8 C9 121.1(4) yes . . . C1 C9 C8 120.4(3) yes 2_666 . . O2 C10 N1 118.7(3) yes . . . O2 C10 C4 124.6(3) yes . . . N1 C10 C4 116.7(3) yes . . . O1 C11 N1 119.5(4) yes . . . O1 C11 C6 123.7(3) yes . . . N1 C11 C6 116.7(3) yes . . . N1 C12 C13 112.0(4) yes . . . C12 C13 C14 112.8(4) yes . . . C13 C14 C15 117.3(3) yes . . . C14 C15 C16 112.6(4) yes . . . C15 C16 C17 114.1(4) yes . . . C19 C18 C26 120.7(4) yes . . 2_566 C18 C19 C20 121.4(4) yes . . . C19 C20 C21 123.0(3) yes . . . C19 C20 C24 118.1(3) yes . . 2_566 C21 C20 C24 118.9(3) yes . . 2_566 C20 C21 C22 121.3(4) yes . . . C20 C21 C27 120.4(4) yes . . . C22 C21 C27 118.2(3) yes . . . C21 C22 C22 119.3(3) yes . . 2_566 C21 C22 C23 121.2(3) yes . . . C22 C22 C23 119.5(4) yes 2_566 . . C22 C23 C24 120.7(3) yes . . . C22 C23 C28 119.0(4) yes . . . C24 C23 C28 120.2(3) yes . . . C20 C24 C23 119.4(3) yes 2_566 . . C20 C24 C25 117.8(3) yes 2_566 . . C23 C24 C25 122.8(4) yes . . . C24 C25 C26 121.4(4) yes . . . C18 C26 C25 120.5(3) yes 2_566 . . O4 C27 N2 118.4(4) yes . . . O4 C27 C21 125.0(3) yes . . . N2 C27 C21 116.7(4) yes . . . O3 C28 N2 119.0(4) yes . . . O3 C28 C23 125.8(4) yes . . . N2 C28 C23 115.2(4) yes . . . N2 C29 C30 114.6(4) yes . . . C29 C30 C31 110.3(4) yes . . . C30 C31 C32 114.3(4) yes . . . C31 C32 C33 113.0(4) yes . . . C32 C33 C34 113.2(4) yes . . . C2 C1 H1 119.623 no . . . C9 C1 H1 119.628 no 2_666 . . C1 C2 H2 119.410 no . . . C3 C2 H2 119.414 no . . . C7 C8 H8 119.423 no . . . C9 C8 H8 119.431 no . . . C1 C9 H9 119.794 no 2_666 . . C8 C9 H9 119.796 no . . . N1 C12 H12A 109.204 no . . . N1 C12 H12B 109.198 no . . . C13 C12 H12A 109.202 no . . . C13 C12 H12B 109.203 no . . . H12A C12 H12B 107.908 no . . . C12 C13 H13A 109.032 no . . . C12 C13 H13B 109.027 no . . . C14 C13 H13A 109.030 no . . . C14 C13 H13B 109.028 no . . . H13A C13 H13B 107.799 no . . . C13 C14 H14A 107.976 no . . . C13 C14 H14B 107.973 no . . . C15 C14 H14A 107.983 no . . . C15 C14 H14B 107.978 no . . . H14A C14 H14B 107.237 no . . . C14 C15 H15A 109.085 no . . . C14 C15 H15B 109.083 no . . . C16 C15 H15A 109.085 no . . . C16 C15 H15B 109.077 no . . . H15A C15 H15B 107.826 no . . . C15 C16 H16A 108.741 no . . . C15 C16 H16B 108.745 no . . . C17 C16 H16A 108.741 no . . . C17 C16 H16B 108.739 no . . . H16A C16 H16B 107.639 no . . . C16 C17 H17A 109.471 no . . . C16 C17 H17B 109.474 no . . . C16 C17 H17C 109.475 no . . . H17A C17 H17B 109.476 no . . . H17A C17 H17C 109.462 no . . . H17B C17 H17C 109.470 no . . . C19 C18 H18 119.662 no . . . C26 C18 H18 119.654 no 2_566 . . C18 C19 H19 119.290 no . . . C20 C19 H19 119.289 no . . . C24 C25 H25 119.276 no . . . C26 C25 H25 119.277 no . . . C18 C26 H26 119.736 no 2_566 . . C25 C26 H26 119.732 no . . . N2 C29 H29A 108.614 no . . . N2 C29 H29B 108.612 no . . . C30 C29 H29A 108.609 no . . . C30 C29 H29B 108.610 no . . . H29A C29 H29B 107.567 no . . . C29 C30 H30A 109.594 no . . . C29 C30 H30B 109.594 no . . . C31 C30 H30A 109.594 no . . . C31 C30 H30B 109.592 no . . . H30A C30 H30B 108.120 no . . . C30 C31 H31A 108.677 no . . . C30 C31 H31B 108.680 no . . . C32 C31 H31A 108.689 no . . . C32 C31 H31B 108.682 no . . . H31A C31 H31B 107.606 no . . . C31 C32 H32A 108.992 no . . . C31 C32 H32B 108.987 no . . . C33 C32 H32A 108.990 no . . . C33 C32 H32B 108.986 no . . . H32A C32 H32B 107.784 no . . . C32 C33 H33A 108.943 no . . . C32 C33 H33B 108.948 no . . . C34 C33 H33A 108.952 no . . . C34 C33 H33B 108.949 no . . . H33A C33 H33B 107.756 no . . . C33 C34 H34A 109.471 no . . . C33 C34 H34B 109.476 no . . . C33 C34 H34C 109.469 no . . . H34A C34 H34B 109.471 no . . . H34A C34 H34C 109.474 no . . . H34B C34 H34C 109.467 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 C10 N1 C11 O1 174.2(4) no . . . . C10 N1 C11 C6 -5.0(7) no . . . . C11 N1 C10 O2 168.5(4) no . . . . C11 N1 C10 C4 -13.2(7) no . . . . C10 N1 C12 C13 85.3(4) no . . . . C12 N1 C10 O2 -8.7(7) no . . . . C12 N1 C10 C4 169.7(4) no . . . . C11 N1 C12 C13 -92.0(4) no . . . . C12 N1 C11 O1 -8.7(7) no . . . . C12 N1 C11 C6 172.1(4) no . . . . C27 N2 C28 O3 -164.0(4) no . . . . C27 N2 C28 C23 18.4(6) no . . . . C28 N2 C27 O4 -178.6(4) no . . . . C28 N2 C27 C21 0.4(6) no . . . . C27 N2 C29 C30 83.4(5) no . . . . C29 N2 C27 O4 -1.1(6) no . . . . C29 N2 C27 C21 178.0(4) no . . . . C28 N2 C29 C30 -98.9(4) no . . . . C29 N2 C28 O3 18.5(6) no . . . . C29 N2 C28 C23 -159.1(4) no . . . . C2 C1 C9 C8 1.1(8) no . . 2_666 2_666 C9 C1 C2 C3 0.8(8) no 2_666 . . . C1 C2 C3 C4 175.2(4) no . . . . C1 C2 C3 C7 -2.4(7) no . . . 2_666 C2 C3 C4 C5 -171.5(4) no . . . . C2 C3 C4 C10 11.5(7) no . . . . C2 C3 C7 C6 179.4(4) no . . 2_666 2_666 C2 C3 C7 C8 2.2(7) no . . 2_666 2_666 C4 C3 C7 C6 1.6(7) no . . 2_666 2_666 C4 C3 C7 C8 -175.5(4) no . . 2_666 2_666 C7 C3 C4 C5 6.1(7) no 2_666 . . . C7 C3 C4 C10 -170.9(4) no 2_666 . . . C3 C4 C5 C5 -6.9(7) no . . . 2_666 C3 C4 C5 C6 173.0(4) no . . . . C3 C4 C10 O2 16.0(8) no . . . . C3 C4 C10 N1 -162.2(4) no . . . . C5 C4 C10 O2 -161.1(5) no . . . . C5 C4 C10 N1 20.7(7) no . . . . C10 C4 C5 C5 170.3(4) no . . . 2_666 C10 C4 C5 C6 -9.9(7) no . . . . C4 C5 C5 C6 -0.1(7) no . . 2_666 2_666 C4 C5 C6 C7 172.3(4) no . . . . C4 C5 C6 C11 -8.6(7) no . . . . C5 C5 C6 C7 -7.9(7) no 2_666 . . . C5 C5 C6 C11 171.3(4) no 2_666 . . . C6 C5 C5 C4 0.1(7) no . . 2_666 2_666 C5 C6 C7 C3 8.6(7) no . . . 2_666 C5 C6 C7 C8 -168.4(4) no . . . . C5 C6 C11 O1 -162.9(4) no . . . . C5 C6 C11 N1 16.3(6) no . . . . C7 C6 C11 O1 16.3(7) no . . . . C7 C6 C11 N1 -164.6(4) no . . . . C11 C6 C7 C3 -170.5(4) no . . . 2_666 C11 C6 C7 C8 12.5(7) no . . . . C3 C7 C8 C9 0.4(7) no 2_666 . . . C6 C7 C8 C9 177.4(4) no . . . . C7 C8 C9 C1 1.3(8) no . . . 2_666 N1 C12 C13 C14 170.0(3) no . . . . C12 C13 C14 C15 58.9(5) no . . . . C13 C14 C15 C16 175.1(4) no . . . . C14 C15 C16 C17 -178.8(4) no . . . . C19 C18 C26 C25 0.5(8) no . . 2_566 2_566 C26 C18 C19 C20 -1.1(8) no 2_566 . . . C18 C19 C20 C21 -178.3(5) no . . . . C18 C19 C20 C24 1.3(7) no . . . 2_566 C19 C20 C21 C22 170.8(4) no . . . . C19 C20 C21 C27 -12.9(7) no . . . . C19 C20 C24 C23 -178.3(4) no . . 2_566 2_566 C19 C20 C24 C25 -0.8(7) no . . 2_566 2_566 C21 C20 C24 C23 1.3(7) no . . 2_566 2_566 C21 C20 C24 C25 178.8(4) no . . 2_566 2_566 C24 C20 C21 C22 -8.8(7) no 2_566 . . . C24 C20 C21 C27 167.5(4) no 2_566 . . . C20 C21 C22 C22 8.2(7) no . . . 2_566 C20 C21 C22 C23 -171.9(4) no . . . . C20 C21 C27 O4 -13.5(7) no . . . . C20 C21 C27 N2 167.6(4) no . . . . C22 C21 C27 O4 163.0(4) no . . . . C22 C21 C27 N2 -16.0(6) no . . . . C27 C21 C22 C22 -168.2(4) no . . . 2_566 C27 C21 C22 C23 11.7(7) no . . . . C21 C22 C22 C21 180.0(4) no . . 2_566 2_566 C21 C22 C22 C23 -0.1(7) no . . 2_566 2_566 C21 C22 C23 C24 -172.6(4) no . . . . C21 C22 C23 C28 7.8(7) no . . . . C22 C22 C23 C24 7.3(7) no 2_566 . . . C22 C22 C23 C28 -172.3(4) no 2_566 . . . C23 C22 C22 C21 0.1(7) no . . 2_566 2_566 C22 C23 C24 C20 -6.7(7) no . . . 2_566 C22 C23 C24 C25 170.7(4) no . . . . C22 C23 C28 O3 160.2(5) no . . . . C22 C23 C28 N2 -22.4(7) no . . . . C24 C23 C28 O3 -19.4(8) no . . . . C24 C23 C28 N2 158.0(4) no . . . . C28 C23 C24 C20 172.9(4) no . . . 2_566 C28 C23 C24 C25 -9.7(7) no . . . . C20 C24 C25 C26 -0.2(7) no 2_566 . . . C23 C24 C25 C26 -177.7(4) no . . . . C24 C25 C26 C18 0.1(8) no . . . 2_566 N2 C29 C30 C31 -179.4(3) no . . . . C29 C30 C31 C32 173.0(3) no . . . . C30 C31 C32 C33 177.9(3) no . . . . C31 C32 C33 C34 178.9(4) 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 C7 2.925(5) no . . O1 C8 2.788(6) no . . O1 C10 3.549(4) no . . O1 C12 2.705(5) no . . O1 C13 3.468(5) no . . O2 C2 2.774(4) no . . O2 C3 2.927(4) no . . O2 C11 3.534(4) no . . O2 C12 2.665(4) no . . O2 C13 3.176(4) no . . O3 C24 2.932(5) no . . O3 C25 2.797(5) no . . O3 C27 3.549(5) no . . O3 C29 2.725(6) no . . O3 C30 3.410(5) no . . O4 C19 2.782(5) no . . O4 C20 2.920(5) no . . O4 C28 3.561(6) no . . O4 C29 2.666(4) no . . O4 C30 3.225(5) no . . N1 C5 2.812(5) no . . N2 C22 2.799(5) no . . C1 C7 2.810(6) no . 2_666 C2 C8 2.795(5) no . 2_666 C2 C10 2.941(5) no . . C3 C5 2.839(5) no . 2_666 C3 C9 2.827(5) no . 2_666 C4 C6 2.833(5) no . 2_666 C4 C11 2.866(5) no . . C5 C7 2.853(5) no . 2_666 C6 C10 2.852(5) no . . C8 C11 2.967(6) no . . C10 C13 3.228(5) no . . C11 C13 3.304(5) no . . C12 C15 3.114(5) no . . C18 C24 2.823(6) no . 2_566 C19 C25 2.791(6) no . 2_566 C19 C27 2.955(5) no . . C20 C22 2.850(5) no . 2_566 C20 C26 2.821(5) no . 2_566 C21 C23 2.823(5) no . 2_566 C21 C28 2.865(5) no . . C22 C24 2.848(5) no . 2_566 C23 C27 2.857(6) no . . C25 C28 2.940(6) no . . C27 C30 3.249(5) no . . C28 C30 3.401(6) no . . O1 O3 3.431(5) no . 2_576 O1 O4 3.482(5) no . . O1 C9 3.356(4) no . 2_576 O3 O1 3.431(5) no . 2_576 O3 N1 3.154(6) no . 1_455 O3 C10 3.424(7) no . 1_455 O3 C12 3.071(6) no . 1_455 O3 C26 3.438(4) no . 2_476 O4 O1 3.482(5) no . . O4 N1 3.211(6) no . . O4 C6 3.031(6) no . . O4 C7 3.426(5) no . . O4 C8 3.544(5) no . . O4 C11 2.963(6) no . . O4 C13 3.459(6) no . . N1 O3 3.154(6) no . 1_655 N1 O4 3.211(6) no . . N2 C8 3.327(6) no . . C1 C20 3.584(7) no . 1_655 C1 C22 3.491(6) no . 2_666 C1 C23 3.502(7) no . 2_666 C1 C24 3.483(7) no . 2_666 C2 C22 3.384(7) no . 1_655 C2 C22 3.572(7) no . 2_666 C3 C21 3.580(6) no . 2_666 C4 C24 3.491(7) no . 1_655 C5 C19 3.498(7) no . . C6 O4 3.031(6) no . . C6 C26 3.514(7) no . 1_655 C6 C27 3.429(7) no . . C7 O4 3.426(5) no . . C7 C21 3.342(7) no . . C7 C27 3.314(7) no . . C8 O4 3.544(5) no . . C8 N2 3.327(6) no . . C8 C21 3.548(7) no . . C8 C27 3.209(7) no . . C8 C29 3.502(7) no . 2_576 C9 O1 3.356(4) no . 2_576 C9 C22 3.523(7) no . . C9 C23 3.259(8) no . . C9 C24 3.546(8) no . . C10 O3 3.424(7) no . 1_655 C11 O4 2.963(6) no . . C11 C25 3.446(7) no . 1_655 C12 O3 3.071(6) no . 1_655 C13 O4 3.459(6) no . . C19 C5 3.498(7) no . . C20 C1 3.584(7) no . 1_455 C21 C3 3.580(6) no . 2_666 C21 C7 3.342(7) no . . C21 C8 3.548(7) no . . C22 C1 3.491(6) no . 2_666 C22 C2 3.384(7) no . 1_455 C22 C2 3.572(7) no . 2_666 C22 C9 3.523(7) no . . C23 C1 3.502(7) no . 2_666 C23 C9 3.259(8) no . . C24 C1 3.483(7) no . 2_666 C24 C4 3.491(7) no . 1_455 C24 C9 3.546(8) no . . C25 C11 3.446(7) no . 1_455 C26 O3 3.438(4) no . 2_476 C26 C6 3.514(7) no . 1_455 C27 C6 3.429(7) no . . C27 C7 3.314(7) no . . C27 C8 3.209(7) no . . C29 C8 3.502(7) no . 2_576 O1 H8 2.1613 no . . O1 H12A 3.5536 no . . O1 H12B 2.3338 no . . O1 H13A 3.1214 no . . O2 H2 2.1277 no . . O2 H12A 2.4059 no . . O2 H12B 3.5923 no . . O2 H13B 2.7070 no . . O3 H25 2.1633 no . . O3 H29B 2.3944 no . . O3 H30A 3.0163 no . . O4 H19 2.1541 no . . O4 H29A 2.3880 no . . O4 H29B 3.5828 no . . O4 H30B 2.7708 no . . N1 H13A 2.6104 no . . N1 H13B 2.7515 no . . N2 H30A 2.7274 no . . N2 H30B 2.7186 no . . C1 H8 3.2588 no . 2_666 C2 H9 3.2630 no . 2_666 C3 H1 3.2915 no . . C3 H8 3.3290 no . 2_666 C4 H2 2.6714 no . . C6 H8 2.6854 no . . C7 H2 3.3189 no . 2_666 C7 H9 3.2854 no . . C8 H1 3.2509 no . 2_666 C9 H2 3.2685 no . 2_666 C10 H2 2.6102 no . . C10 H12A 2.5387 no . . C10 H12B 3.2252 no . . C10 H13A 3.4808 no . . C10 H13B 3.0534 no . . C11 H8 2.6399 no . . C11 H12A 3.2109 no . . C11 H12B 2.5313 no . . C11 H13A 3.0476 no . . C12 H14A 3.3733 no . . C12 H14B 2.7464 no . . C12 H15A 3.3525 no . . C12 H15B 2.8291 no . . C13 H15A 2.7571 no . . C13 H15B 2.8232 no . . C14 H12A 2.8050 no . . C14 H12B 2.6623 no . . C14 H16A 2.6950 no . . C14 H16B 2.7126 no . . C15 H12A 2.8747 no . . C15 H12B 3.2541 no . . C15 H13A 3.4061 no . . C15 H13B 2.8183 no . . C15 H17A 2.7754 no . . C15 H17B 2.7465 no . . C15 H17C 3.3894 no . . C16 H14A 2.6471 no . . C16 H14B 2.7182 no . . C17 H15A 2.7428 no . . C17 H15B 2.7602 no . . C18 H25 3.2585 no . 2_566 C19 H26 3.2527 no . 2_566 C20 H18 3.2869 no . . C20 H25 3.3282 no . 2_566 C21 H19 2.6868 no . . C23 H25 2.6885 no . . C24 H19 3.3286 no . 2_566 C24 H26 3.2936 no . . C25 H18 3.2535 no . 2_566 C26 H19 3.2577 no . 2_566 C27 H19 2.6347 no . . C27 H29A 2.5538 no . . C27 H29B 3.2327 no . . C27 H30B 3.0249 no . . C28 H25 2.6154 no . . C28 H29A 3.1929 no . . C28 H29B 2.5056 no . . C28 H30A 3.2460 no . . C29 H31A 2.7281 no . . C29 H31B 2.6255 no . . C30 H32A 2.7354 no . . C30 H32B 2.7651 no . . C31 H29A 2.6602 no . . C31 H29B 2.6698 no . . C31 H33A 2.7265 no . . C31 H33B 2.7108 no . . C32 H30A 2.8199 no . . C32 H30B 2.7230 no . . C32 H34A 2.7476 no . . C32 H34B 2.7224 no . . C32 H34C 3.3717 no . . C33 H31A 2.6943 no . . C33 H31B 2.7243 no . . C34 H32A 2.7334 no . . C34 H32B 2.7177 no . . H1 H2 2.2976 no . . H1 H9 2.3562 no . 2_666 H8 H9 2.2917 no . . H12A H13A 2.8622 no . . H12A H13B 2.3241 no . . H12A H14B 3.1526 no . . H12A H15A 2.9601 no . . H12A H15B 2.4209 no . . H12B H13A 2.4370 no . . H12B H13B 2.8624 no . . H12B H14A 3.5673 no . . H12B H14B 2.5020 no . . H12B H15B 2.8318 no . . H13A H14A 2.3379 no . . H13A H14B 2.3403 no . . H13B H14A 2.3504 no . . H13B H14B 2.8578 no . . H13B H15A 2.6285 no . . H13B H15B 3.1707 no . . H14A H15A 2.3773 no . . H14A H15B 2.8385 no . . H14A H16A 2.4429 no . . H14A H16B 2.9154 no . . H14B H15A 2.8393 no . . H14B H15B 2.3203 no . . H14B H16A 2.9977 no . . H14B H16B 2.5374 no . . H15A H16A 2.3858 no . . H15A H16B 2.8662 no . . H15A H17A 2.5965 no . . H15A H17B 3.0083 no . . H15B H16A 2.8662 no . . H15B H16B 2.3716 no . . H15B H17A 3.0792 no . . H15B H17B 2.5834 no . . H16A H17A 2.3560 no . . H16A H17B 2.8571 no . . H16A H17C 2.3618 no . . H16B H17A 2.8565 no . . H16B H17B 2.3790 no . . H16B H17C 2.3393 no . . H18 H19 2.2908 no . . H18 H26 2.3505 no . 2_566 H25 H26 2.2942 no . . H29A H30A 2.8529 no . . H29A H30B 2.3655 no . . H29A H31A 3.0035 no . . H29A H31B 2.4026 no . . H29B H30A 2.3582 no . . H29B H30B 2.8530 no . . H29B H31A 2.5224 no . . H29B H31B 2.8608 no . . H30A H31A 2.3567 no . . H30A H31B 2.8779 no . . H30A H32A 2.6320 no . . H30A H32B 3.1421 no . . H30B H31A 2.8789 no . . H30B H31B 2.4354 no . . H30B H32A 2.9462 no . . H30B H32B 2.5589 no . . H31A H32A 2.3724 no . . H31A H32B 2.8505 no . . H31A H33A 2.5160 no . . H31A H33B 2.9515 no . . H31B H32A 2.8506 no . . H31B H32B 2.3483 no . . H31B H33A 3.0219 no . . H31B H33B 2.5313 no . . H32A H33A 2.3720 no . . H32A H33B 2.8660 no . . H32A H34A 2.5783 no . . H32A H34B 3.0084 no . . H32B H33A 2.8660 no . . H32B H33B 2.3845 no . . H32B H34A 3.0227 no . . H32B H34B 2.5342 no . . H33A H34A 2.3506 no . . H33A H34B 2.8517 no . . H33A H34C 2.3553 no . . H33B H34A 2.8511 no . . H33B H34B 2.3704 no . . H33B H34C 2.3358 no . . O1 H8 3.3004 no . 2_576 O1 H9 2.5267 no . 2_576 O1 H25 3.4374 no . 1_655 O1 H25 3.2814 no . 2_576 O1 H26 3.4340 no . 1_655 O1 H29A 3.1007 no . . O1 H29B 2.8219 no . 2_576 O2 H16A 2.7600 no . 2_675 O2 H34B 3.0161 no . 2_675 O3 H12A 2.5933 no . 1_455 O3 H12B 3.0317 no . 1_455 O3 H25 3.1339 no . 2_476 O3 H26 2.6718 no . 2_476 O4 H8 3.3185 no . . O4 H13A 2.6930 no . . O4 H13B 3.5115 no . . O4 H17A 3.1740 no . 2_675 O4 H34A 3.2436 no . 2_575 N1 H25 3.5176 no . 1_655 N2 H8 3.0961 no . . C1 H14B 2.9403 no . 1_645 C1 H31B 3.0763 no . 1_645 C1 H34C 3.0769 no . 2_675 C2 H34B 3.4426 no . 2_675 C2 H34C 3.0885 no . 2_675 C4 H19 3.5846 no . . C5 H19 3.5813 no . . C7 H29B 3.5941 no . 2_576 C8 H8 3.5284 no . 2_576 C8 H29A 3.4742 no . . C8 H29A 3.0823 no . 2_576 C8 H29B 2.9761 no . 2_576 C8 H31B 3.5183 no . 2_576 C9 H12B 3.5742 no . 2_576 C9 H14B 3.1110 no . 2_576 C9 H29A 3.0449 no . 2_576 C9 H29B 3.4896 no . 2_576 C9 H31A 3.5629 no . 2_576 C9 H31B 2.9307 no . 2_576 C11 H9 3.5308 no . 2_576 C11 H25 3.3625 no . 1_655 C11 H29A 3.4698 no . . C12 H9 3.3652 no . 2_576 C12 H25 3.5176 no . 2_576 C12 H26 3.4956 no . 2_576 C13 H9 3.3831 no . 2_576 C13 H15A 3.1859 no . 2_675 C13 H17A 3.2364 no . 2_675 C13 H29A 3.4759 no . . C13 H31B 3.3281 no . . C14 H1 3.2914 no . 1_465 C14 H9 3.4423 no . 2_576 C14 H15A 3.2047 no . 2_675 C14 H31B 3.0642 no . . C14 H33B 3.5559 no . . C15 H13B 3.1433 no . 2_675 C15 H15A 3.3764 no . 2_675 C16 H13B 3.0995 no . 2_675 C16 H33A 3.4839 no . 2_585 C17 H13B 3.1752 no . 2_675 C17 H17B 3.5489 no . 2_685 C17 H17C 3.2348 no . 2_685 C17 H19 3.1339 no . 2_675 C17 H32A 3.1133 no . 1_655 C17 H33A 3.5393 no . 1_655 C17 H34A 3.2038 no . 1_655 C18 H15B 3.2756 no . 1_545 C18 H16B 3.5487 no . 1_545 C18 H17B 3.5512 no . 1_545 C18 H17C 3.3141 no . 2_675 C18 H31A 3.1864 no . 1_645 C19 H17C 3.2390 no . 2_675 C19 H34A 3.3539 no . 2_575 C20 H1 3.2346 no . 1_455 C21 H1 3.5857 no . 1_455 C22 H2 3.4942 no . 1_455 C23 H9 3.3167 no . . C24 H1 3.3223 no . 2_666 C24 H9 3.4180 no . . C25 H9 3.4938 no . . C25 H12B 2.9171 no . 2_576 C26 H12B 3.0990 no . 2_576 C26 H15B 3.1144 no . 2_576 C26 H29B 3.2730 no . 2_476 C26 H31A 3.3127 no . 2_476 C27 H8 3.1649 no . . C27 H34A 3.2526 no . 2_575 C28 H9 3.4692 no . . C28 H12A 3.4924 no . 1_455 C29 H8 3.2476 no . . C29 H8 3.2151 no . 2_576 C29 H9 3.5985 no . 2_576 C29 H13A 3.2738 no . . C29 H26 3.2389 no . 2_476 C30 H13A 3.3061 no . . C30 H26 3.3739 no . 2_476 C30 H32B 3.4233 no . 2_575 C30 H34B 3.4949 no . 2_575 C31 H13A 3.3760 no . . C31 H14A 3.3763 no . . C31 H18 3.4723 no . 1_465 C31 H26 3.5082 no . 2_476 C32 H14A 3.2993 no . . C32 H17B 3.1646 no . 1_455 C32 H30B 3.3208 no . 2_575 C32 H32B 3.4774 no . 2_575 C33 H14A 3.4938 no . . C33 H16B 3.5860 no . 2_585 C33 H17B 3.2022 no . 1_455 C34 H1 3.3178 no . 2_675 C34 H2 2.9375 no . 2_675 C34 H16B 3.3133 no . 2_585 C34 H17B 3.5250 no . 1_455 C34 H30B 3.3919 no . 2_575 H1 C14 3.2914 no . 1_645 H1 C20 3.2346 no . 1_655 H1 C21 3.5857 no . 1_655 H1 C24 3.3223 no . 2_666 H1 C34 3.3178 no . 2_675 H1 H14A 3.5740 no . 1_645 H1 H14B 2.3221 no . 1_645 H1 H16B 3.2302 no . 1_645 H1 H31B 3.1978 no . 1_645 H1 H33B 3.4324 no . 1_645 H1 H34A 3.5083 no . 2_675 H1 H34C 2.4629 no . 2_675 H2 C22 3.4942 no . 1_655 H2 C34 2.9375 no . 2_675 H2 H34A 3.4455 no . 2_675 H2 H34B 2.5523 no . 2_675 H2 H34C 2.4826 no . 2_675 H8 O1 3.3004 no . 2_576 H8 O4 3.3185 no . . H8 N2 3.0961 no . . H8 C8 3.5284 no . 2_576 H8 C27 3.1649 no . . H8 C29 3.2476 no . . H8 C29 3.2151 no . 2_576 H8 H8 2.6850 no . 2_576 H8 H9 3.4804 no . 2_576 H8 H29A 2.7472 no . . H8 H29A 2.8073 no . 2_576 H8 H29B 3.3557 no . . H8 H29B 2.7099 no . 2_576 H9 O1 2.5267 no . 2_576 H9 C11 3.5308 no . 2_576 H9 C12 3.3652 no . 2_576 H9 C13 3.3831 no . 2_576 H9 C14 3.4423 no . 2_576 H9 C23 3.3167 no . . H9 C24 3.4180 no . . H9 C25 3.4938 no . . H9 C28 3.4692 no . . H9 C29 3.5985 no . 2_576 H9 H8 3.4804 no . 2_576 H9 H12B 2.6677 no . 2_576 H9 H13A 2.9899 no . 2_576 H9 H14B 2.6760 no . 2_576 H9 H25 3.4229 no . . H9 H29A 2.7565 no . 2_576 H9 H31B 2.9778 no . 2_576 H12A O3 2.5933 no . 1_655 H12A C28 3.4924 no . 1_655 H12A H26 3.0814 no . 2_576 H12A H30A 3.1179 no . 1_655 H12B O3 3.0317 no . 1_655 H12B C9 3.5742 no . 2_576 H12B C25 2.9171 no . 2_576 H12B C26 3.0990 no . 2_576 H12B H9 2.6677 no . 2_576 H12B H25 2.6276 no . 2_576 H12B H26 2.9623 no . 2_576 H13A O4 2.6930 no . . H13A C29 3.2738 no . . H13A C30 3.3061 no . . H13A C31 3.3760 no . . H13A H9 2.9899 no . 2_576 H13A H17A 3.1256 no . 2_675 H13A H29A 2.5135 no . . H13A H30B 2.9128 no . . H13A H31B 2.6814 no . . H13B O4 3.5115 no . . H13B C15 3.1433 no . 2_675 H13B C16 3.0995 no . 2_675 H13B C17 3.1752 no . 2_675 H13B H15A 2.4327 no . 2_675 H13B H16A 2.7163 no . 2_675 H13B H17A 2.4671 no . 2_675 H14A C31 3.3763 no . . H14A C32 3.2993 no . . H14A C33 3.4938 no . . H14A H1 3.5740 no . 1_465 H14A H15A 2.7960 no . 2_675 H14A H31B 2.6830 no . . H14A H32B 2.7800 no . . H14A H33B 2.8524 no . . H14B C1 2.9403 no . 1_465 H14B C9 3.1110 no . 2_576 H14B H1 2.3221 no . 1_465 H14B H9 2.6760 no . 2_576 H14B H31B 2.7702 no . . H14B H33B 3.3361 no . . H15A C13 3.1859 no . 2_675 H15A C14 3.2047 no . 2_675 H15A C15 3.3764 no . 2_675 H15A H13B 2.4327 no . 2_675 H15A H14A 2.7960 no . 2_675 H15A H15A 2.7172 no . 2_675 H15B C18 3.2756 no . 1_565 H15B C26 3.1144 no . 2_576 H15B H18 3.1818 no . 1_565 H15B H26 2.9069 no . 2_576 H15B H30A 3.2171 no . 1_655 H15B H32A 3.5043 no . 1_655 H16A O2 2.7600 no . 2_675 H16A H13B 2.7163 no . 2_675 H16A H33A 3.2988 no . 2_585 H16A H33B 3.3837 no . . H16B C18 3.5487 no . 1_565 H16B C33 3.5860 no . 2_585 H16B C34 3.3133 no . 2_585 H16B H1 3.2302 no . 1_465 H16B H17C 3.4095 no . 2_685 H16B H18 3.4552 no . 1_565 H16B H33A 2.9574 no . 2_585 H16B H34A 3.2297 no . 2_585 H16B H34C 2.7766 no . 2_585 H17A O4 3.1740 no . 2_675 H17A C13 3.2364 no . 2_675 H17A H13A 3.1256 no . 2_675 H17A H13B 2.4671 no . 2_675 H17A H19 2.8038 no . 2_675 H17A H30B 3.3276 no . 2_675 H17A H32A 2.8914 no . 1_655 H17A H34A 2.9286 no . 1_655 H17B C17 3.5489 no . 2_685 H17B C18 3.5512 no . 1_565 H17B C32 3.1646 no . 1_655 H17B C33 3.2022 no . 1_655 H17B C34 3.5250 no . 1_655 H17B H17B 3.5365 no . 2_685 H17B H17C 2.7955 no . 2_685 H17B H18 2.8721 no . 1_565 H17B H31A 3.3938 no . 1_655 H17B H32A 2.4700 no . 1_655 H17B H33A 2.6958 no . 1_655 H17B H34A 2.9236 no . 1_655 H17C C17 3.2348 no . 2_685 H17C C18 3.3141 no . 2_675 H17C C19 3.2390 no . 2_675 H17C H16B 3.4095 no . 2_685 H17C H17B 2.7955 no . 2_685 H17C H17C 2.8714 no . 2_685 H17C H18 2.7543 no . 2_675 H17C H19 2.5994 no . 2_675 H17C H33A 3.1260 no . 2_585 H17C H34A 3.2261 no . 1_655 H18 C31 3.4723 no . 1_645 H18 H15B 3.1818 no . 1_545 H18 H16B 3.4552 no . 1_545 H18 H17B 2.8721 no . 1_545 H18 H17C 2.7543 no . 2_675 H18 H31A 2.5172 no . 1_645 H18 H33A 3.1740 no . 1_645 H19 C4 3.5846 no . . H19 C5 3.5813 no . . H19 C17 3.1339 no . 2_675 H19 H17A 2.8038 no . 2_675 H19 H17C 2.5994 no . 2_675 H19 H34A 2.8515 no . 2_575 H25 O1 3.4374 no . 1_455 H25 O1 3.2814 no . 2_576 H25 O3 3.1339 no . 2_476 H25 N1 3.5176 no . 1_455 H25 C11 3.3625 no . 1_455 H25 C12 3.5176 no . 2_576 H25 H9 3.4229 no . . H25 H12B 2.6276 no . 2_576 H25 H25 2.8614 no . 2_476 H26 O1 3.4340 no . 1_455 H26 O3 2.6718 no . 2_476 H26 C12 3.4956 no . 2_576 H26 C29 3.2389 no . 2_476 H26 C30 3.3739 no . 2_476 H26 C31 3.5082 no . 2_476 H26 H12A 3.0814 no . 2_576 H26 H12B 2.9623 no . 2_576 H26 H15B 2.9069 no . 2_576 H26 H29B 2.4379 no . 2_476 H26 H30A 2.9953 no . 2_476 H26 H31A 2.7754 no . 2_476 H29A O1 3.1007 no . . H29A C8 3.4742 no . . H29A C8 3.0823 no . 2_576 H29A C9 3.0449 no . 2_576 H29A C11 3.4698 no . . H29A C13 3.4759 no . . H29A H8 2.7472 no . . H29A H8 2.8073 no . 2_576 H29A H9 2.7565 no . 2_576 H29A H13A 2.5135 no . . H29B O1 2.8219 no . 2_576 H29B C7 3.5941 no . 2_576 H29B C8 2.9761 no . 2_576 H29B C9 3.4896 no . 2_576 H29B C26 3.2730 no . 2_476 H29B H8 3.3557 no . . H29B H8 2.7099 no . 2_576 H29B H26 2.4379 no . 2_476 H30A H12A 3.1179 no . 1_455 H30A H15B 3.2171 no . 1_455 H30A H26 2.9953 no . 2_476 H30A H32B 3.0412 no . 2_575 H30A H34B 3.0599 no . 2_575 H30B C32 3.3208 no . 2_575 H30B C34 3.3919 no . 2_575 H30B H13A 2.9128 no . . H30B H17A 3.3276 no . 2_675 H30B H32A 2.8232 no . 2_575 H30B H32B 2.9732 no . 2_575 H30B H34A 2.9393 no . 2_575 H30B H34B 3.0626 no . 2_575 H31A C9 3.5629 no . 2_576 H31A C18 3.1864 no . 1_465 H31A C26 3.3127 no . 2_476 H31A H17B 3.3938 no . 1_455 H31A H18 2.5172 no . 1_465 H31A H26 2.7754 no . 2_476 H31B C1 3.0763 no . 1_465 H31B C8 3.5183 no . 2_576 H31B C9 2.9307 no . 2_576 H31B C13 3.3281 no . . H31B C14 3.0642 no . . H31B H1 3.1978 no . 1_465 H31B H9 2.9778 no . 2_576 H31B H13A 2.6814 no . . H31B H14A 2.6830 no . . H31B H14B 2.7702 no . . H32A C17 3.1133 no . 1_455 H32A H15B 3.5043 no . 1_455 H32A H17A 2.8914 no . 1_455 H32A H17B 2.4700 no . 1_455 H32A H30B 2.8232 no . 2_575 H32A H32A 3.5416 no . 2_575 H32A H32B 2.9532 no . 2_575 H32B C30 3.4233 no . 2_575 H32B C32 3.4774 no . 2_575 H32B H14A 2.7800 no . . H32B H30A 3.0412 no . 2_575 H32B H30B 2.9732 no . 2_575 H32B H32A 2.9532 no . 2_575 H32B H32B 3.1650 no . 2_575 H33A C16 3.4839 no . 2_585 H33A C17 3.5393 no . 1_455 H33A H16A 3.2988 no . 2_585 H33A H16B 2.9574 no . 2_585 H33A H17B 2.6958 no . 1_455 H33A H17C 3.1260 no . 2_585 H33A H18 3.1740 no . 1_465 H33B C14 3.5559 no . . H33B H1 3.4324 no . 1_465 H33B H14A 2.8524 no . . H33B H14B 3.3361 no . . H33B H16A 3.3837 no . . H33B H33B 3.5757 no . 2_585 H33B H34C 3.2108 no . 2_585 H34A O4 3.2436 no . 2_575 H34A C17 3.2038 no . 1_455 H34A C19 3.3539 no . 2_575 H34A C27 3.2526 no . 2_575 H34A H1 3.5083 no . 2_675 H34A H2 3.4455 no . 2_675 H34A H16B 3.2297 no . 2_585 H34A H17A 2.9286 no . 1_455 H34A H17B 2.9236 no . 1_455 H34A H17C 3.2261 no . 1_455 H34A H19 2.8515 no . 2_575 H34A H30B 2.9393 no . 2_575 H34B O2 3.0161 no . 2_675 H34B C2 3.4426 no . 2_675 H34B C30 3.4949 no . 2_575 H34B H2 2.5523 no . 2_675 H34B H30A 3.0599 no . 2_575 H34B H30B 3.0626 no . 2_575 H34C C1 3.0769 no . 2_675 H34C C2 3.0885 no . 2_675 H34C H1 2.4629 no . 2_675 H34C H2 2.4826 no . 2_675 H34C H16B 2.7766 no . 2_585 H34C H33B 3.2108 no . 2_585 #============================================================================== #============================================================================== # 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 #==============================================================================