# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38 H32 N10 O2' _chemical_formula_moiety 'C38 H32 N10 O2' _chemical_formula_weight 660.74 _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 10.415(4) _cell_length_b 13.601(4) _cell_length_c 15.135(5) _cell_angle_alpha 100.335(7) _cell_angle_beta 108.711(9) _cell_angle_gamma 106.981(8) _cell_volume 1851.7(11) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4165 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 25.10 _cell_measurement_temperature 150 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.185 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 692.00 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.183 _exptl_absorpt_correction_T_max 0.985 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 150 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 14293 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _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 6508 _reflns_number_gt 3849 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1423 _refine_ls_wR_factor_ref 0.4437 _refine_ls_number_restraints 475 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6508 _refine_ls_number_parameters 452 _refine_ls_goodness_of_fit_ref 1.560 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^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 0.005 _refine_diff_density_max 0.430 _refine_diff_density_min -0.600 _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 0.0033 0.0016 ; 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 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; 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 0.2937(4) 0.7392(3) 0.0994(3) 0.0527(10) Uani 1.0 2 d . . . O2 O 0.5044(5) 0.8509(4) 0.2606(3) 0.0564(10) Uani 1.0 2 d . . . N1 N 0.0332(6) 0.7979(4) 0.1458(3) 0.0522(11) Uani 1.0 2 d . . . N2 N -0.1114(7) 0.7306(5) 0.2166(4) 0.0734(15) Uani 1.0 2 d . . . N3 N 0.3730(6) 0.5767(5) -0.0515(5) 0.0736(15) Uani 1.0 2 d . . . N4 N 0.5912(6) 0.6503(5) -0.0530(5) 0.0716(15) Uani 1.0 2 d . . . N5 N 0.5700(9) 0.9174(6) -0.1500(5) 0.0927(19) Uani 1.0 2 d . . . N6 N 0.9123(9) 1.0579(6) 0.0986(5) 0.100(3) Uani 1.0 2 d . . . N7 N 0.6301(7) 1.1638(5) 0.4411(4) 0.0665(14) Uani 1.0 2 d . . . N8 N 0.6391(9) 1.2825(6) 0.5642(6) 0.107(3) Uani 1.0 2 d . . . N9 N 0.6654(6) 0.6330(4) 0.3645(4) 0.0602(13) Uani 1.0 2 d . . . N10 N 0.7812(8) 0.5365(5) 0.4276(6) 0.0846(16) Uani 1.0 2 d . . . C1 C 0.4099(6) 0.8086(4) 0.0914(4) 0.0473(12) Uani 1.0 2 d . . . C2 C 0.4180(6) 0.8232(5) 0.0057(4) 0.0522(13) Uani 1.0 2 d . . . C3 C 0.5465(7) 0.8885(5) 0.0068(4) 0.0517(13) Uani 1.0 2 d . . . C4 C 0.6679(7) 0.9409(5) 0.0971(4) 0.0535(13) Uani 1.0 2 d . . . C5 C 0.6564(6) 0.9295(5) 0.1808(4) 0.0497(13) Uani 1.0 2 d . . . C6 C 0.5290(6) 0.8657(5) 0.1800(4) 0.0464(12) Uani 1.0 2 d . . . C7 C 0.1643(7) 0.6834(5) 0.0165(5) 0.0575(14) Uani 1.0 2 d . . . C8 C 0.0557(7) 0.7224(5) -0.0018(5) 0.0591(15) Uani 1.0 2 d . . . C9 C -0.0745(7) 0.6629(7) -0.0812(5) 0.082(3) Uani 1.0 2 d . . . C10 C -0.0947(8) 0.5625(8) -0.1388(7) 0.107(3) Uani 1.0 2 d . . . C11 C 0.0146(8) 0.5254(7) -0.1156(6) 0.100(3) Uani 1.0 2 d . . . C12 C 0.1496(8) 0.5830(6) -0.0384(6) 0.0775(19) Uani 1.0 2 d . . . C13 C 0.0743(7) 0.8246(5) 0.0661(4) 0.0542(13) Uani 1.0 2 d . . . C14 C 0.1198(8) 0.7834(5) 0.2272(5) 0.0639(15) Uani 1.0 2 d . . . C15 C 0.0316(9) 0.7435(6) 0.2703(5) 0.0745(17) Uani 1.0 2 d . . . C16 C -0.1000(8) 0.7657(5) 0.1425(5) 0.0635(15) Uani 1.0 2 d . . . C17 C -0.2344(9) 0.4923(10) -0.2220(8) 0.140(4) Uani 1.0 2 d . . . C18 C 0.2632(9) 0.5380(6) -0.0130(7) 0.087(2) Uani 1.0 2 d . . . C19 C 0.3504(9) 0.5777(8) -0.1460(6) 0.100(3) Uani 1.0 2 d . . . C20 C 0.4807(9) 0.6183(8) -0.1466(6) 0.094(3) Uani 1.0 2 d . . . C21 C 0.5200(7) 0.6228(5) 0.0009(6) 0.0657(16) Uani 1.0 2 d . . . C22 C 0.5576(8) 0.9034(6) -0.0807(5) 0.0664(16) Uani 1.0 2 d . . . C23 C 0.8028(8) 1.0073(6) 0.0977(5) 0.0673(16) Uani 1.0 2 d . . . C24 C 0.6244(7) 0.8892(5) 0.3505(4) 0.0522(13) Uani 1.0 2 d . . . C25 C 0.6640(8) 0.9924(5) 0.4090(4) 0.0644(16) Uani 1.0 2 d . . . C26 C 0.7733(8) 1.0235(5) 0.5008(5) 0.0637(16) Uani 1.0 2 d . . . C27 C 0.8391(7) 0.9568(5) 0.5335(4) 0.0610(15) Uani 1.0 2 d . . . C28 C 0.7963(7) 0.8544(5) 0.4722(4) 0.0562(14) Uani 1.0 2 d . . . C29 C 0.6845(7) 0.8189(5) 0.3801(4) 0.0531(13) Uani 1.0 2 d . . . C30 C 0.5836(10) 1.0625(6) 0.3722(5) 0.0785(19) Uani 1.0 2 d . . . C31 C 0.7451(10) 1.2523(7) 0.4631(7) 0.090(2) Uani 1.0 2 d . . . C32 C 0.7476(11) 1.3223(7) 0.5414(8) 0.103(3) Uani 1.0 2 d . . . C33 C 0.5697(9) 1.1866(6) 0.5026(6) 0.0798(18) Uani 1.0 2 d . . . C34 C 0.9615(8) 0.9920(6) 0.6344(5) 0.0713(18) Uani 1.0 2 d . . . C35 C 0.6347(8) 0.7077(5) 0.3126(5) 0.0634(16) Uani 1.0 2 d . . . C36 C 0.5956(8) 0.5874(6) 0.4153(5) 0.0690(16) Uani 1.0 2 d . . . C37 C 0.6675(9) 0.5266(6) 0.4525(6) 0.0773(17) Uani 1.0 2 d . . . C38 C 0.7777(9) 0.6002(6) 0.3754(6) 0.0733(17) Uani 1.0 2 d . . . H2 H 0.3346 0.7880 -0.0542 0.0627 Uiso 1.0 2 calc R . . H5 H 0.7385 0.9666 0.2412 0.0596 Uiso 1.0 2 calc R . . H9 H -0.1506 0.6900 -0.0968 0.0985 Uiso 1.0 2 calc R . . H11 H -0.0015 0.4562 -0.1542 0.1199 Uiso 1.0 2 calc R . . H13A H 0.1772 0.8756 0.0930 0.0651 Uiso 1.0 2 calc R . . H13B H 0.0112 0.8589 0.0307 0.0651 Uiso 1.0 2 calc R . . H14 H 0.2218 0.7986 0.2489 0.0766 Uiso 1.0 2 calc R . . H15 H 0.0626 0.7262 0.3298 0.0894 Uiso 1.0 2 calc R . . H16 H -0.1807 0.7673 0.0916 0.0762 Uiso 1.0 2 calc R . . H17A H -0.2150 0.4475 -0.2705 0.1680 Uiso 1.0 2 calc R . . H17B H -0.2823 0.5371 -0.2522 0.1680 Uiso 1.0 2 calc R . . H17C H -0.2984 0.4460 -0.1982 0.1680 Uiso 1.0 2 calc R . . H18A H 0.3113 0.5574 0.0591 0.1050 Uiso 1.0 2 calc R . . H18B H 0.2173 0.4583 -0.0391 0.1050 Uiso 1.0 2 calc R . . H19 H 0.2590 0.5539 -0.1998 0.1204 Uiso 1.0 2 calc R . . H20 H 0.4981 0.6250 -0.2035 0.1125 Uiso 1.0 2 calc R . . H21 H 0.5656 0.6338 0.0691 0.0788 Uiso 1.0 2 calc R . . H26 H 0.8038 1.0942 0.5428 0.0765 Uiso 1.0 2 calc R . . H28 H 0.8440 0.8079 0.4933 0.0674 Uiso 1.0 2 calc R . . H30A H 0.5975 1.0740 0.3126 0.0942 Uiso 1.0 2 calc R . . H30B H 0.4777 1.0240 0.3536 0.0942 Uiso 1.0 2 calc R . . H31 H 0.8112 1.2645 0.4315 0.1077 Uiso 1.0 2 calc R . . H32 H 0.8212 1.3923 0.5750 0.1238 Uiso 1.0 2 calc R . . H33 H 0.4831 1.1370 0.5018 0.0957 Uiso 1.0 2 calc R . . H34A H 1.0060 0.9379 0.6392 0.0856 Uiso 1.0 2 calc R . . H34B H 0.9214 0.9994 0.6845 0.0856 Uiso 1.0 2 calc R . . H34C H 1.0357 1.0615 0.6444 0.0856 Uiso 1.0 2 calc R . . H35A H 0.5280 0.6814 0.2738 0.0760 Uiso 1.0 2 calc R . . H35B H 0.6840 0.7107 0.2666 0.0760 Uiso 1.0 2 calc R . . H36 H 0.5123 0.5958 0.4236 0.0828 Uiso 1.0 2 calc R . . H37 H 0.6408 0.4829 0.4911 0.0928 Uiso 1.0 2 calc R . . H38 H 0.8467 0.6220 0.3473 0.0879 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 0.046(2) 0.046(2) 0.050(2) 0.0113(17) 0.0101(17) 0.0034(16) O2 0.047(3) 0.066(3) 0.0392(19) 0.0133(19) 0.0079(16) 0.0089(17) N1 0.057(3) 0.044(3) 0.042(3) 0.018(2) 0.011(2) -0.0008(18) N2 0.087(4) 0.051(3) 0.064(3) 0.005(3) 0.037(3) -0.003(3) N3 0.054(3) 0.054(3) 0.087(4) 0.014(3) 0.020(3) -0.013(3) N4 0.056(3) 0.073(4) 0.072(4) 0.027(3) 0.015(3) 0.005(3) N5 0.121(5) 0.106(5) 0.057(4) 0.055(4) 0.029(4) 0.026(4) N6 0.091(5) 0.101(5) 0.076(4) -0.009(4) 0.032(4) 0.029(4) N7 0.078(4) 0.056(3) 0.063(3) 0.029(3) 0.023(3) 0.017(3) N8 0.087(5) 0.077(4) 0.115(5) 0.037(4) 0.011(4) -0.018(4) N9 0.070(3) 0.044(3) 0.051(3) 0.011(3) 0.019(3) 0.005(2) N10 0.085(4) 0.065(4) 0.116(5) 0.030(3) 0.051(4) 0.029(3) C1 0.041(3) 0.037(3) 0.050(3) 0.012(2) 0.011(2) 0.000(2) C2 0.046(3) 0.052(3) 0.040(3) 0.018(3) 0.003(3) -0.002(3) C3 0.055(3) 0.046(3) 0.047(3) 0.022(3) 0.011(3) 0.009(3) C4 0.051(3) 0.046(3) 0.049(3) 0.016(3) 0.009(3) 0.006(3) C5 0.045(3) 0.045(3) 0.042(3) 0.009(3) 0.007(3) 0.003(3) C6 0.047(3) 0.044(3) 0.037(3) 0.014(3) 0.009(2) 0.005(2) C7 0.044(3) 0.038(3) 0.064(3) 0.004(3) 0.013(3) -0.008(3) C8 0.041(3) 0.061(3) 0.051(3) 0.010(3) 0.011(3) -0.009(3) C9 0.039(3) 0.096(5) 0.068(4) 0.010(3) 0.011(3) -0.030(4) C10 0.048(4) 0.118(5) 0.085(5) -0.007(4) 0.022(3) -0.057(4) C11 0.060(4) 0.081(4) 0.101(5) -0.009(3) 0.035(4) -0.054(4) C12 0.054(3) 0.054(3) 0.098(4) 0.003(3) 0.036(3) -0.019(3) C13 0.054(3) 0.050(3) 0.051(3) 0.021(3) 0.014(3) 0.007(3) C14 0.080(4) 0.050(3) 0.047(3) 0.021(3) 0.016(3) 0.003(3) C15 0.102(5) 0.052(4) 0.053(4) 0.020(4) 0.024(3) 0.003(3) C16 0.071(4) 0.049(3) 0.050(3) 0.008(3) 0.023(3) -0.004(3) C17 0.055(5) 0.156(8) 0.104(6) -0.017(5) 0.013(4) -0.071(6) C18 0.071(4) 0.045(3) 0.127(5) 0.013(3) 0.044(4) -0.012(4) C19 0.065(4) 0.127(6) 0.066(4) 0.030(4) 0.011(3) -0.030(4) C20 0.065(4) 0.130(6) 0.066(4) 0.040(4) 0.014(3) -0.000(4) C21 0.056(4) 0.052(4) 0.069(4) 0.024(3) 0.007(3) 0.001(3) C22 0.086(4) 0.069(4) 0.048(3) 0.038(4) 0.024(3) 0.015(3) C23 0.068(4) 0.065(4) 0.052(4) 0.007(3) 0.020(3) 0.017(3) C24 0.054(3) 0.053(3) 0.037(3) 0.014(3) 0.011(3) 0.008(2) C25 0.078(4) 0.057(3) 0.043(3) 0.024(3) 0.011(3) 0.006(3) C26 0.077(4) 0.049(3) 0.046(3) 0.018(3) 0.011(3) 0.003(3) C27 0.066(4) 0.053(3) 0.040(3) 0.014(3) 0.005(3) 0.001(3) C28 0.055(4) 0.052(3) 0.045(3) 0.015(3) 0.008(3) 0.008(3) C29 0.052(3) 0.048(3) 0.042(3) 0.011(3) 0.010(3) 0.004(3) C30 0.098(5) 0.067(4) 0.053(4) 0.036(4) 0.010(3) 0.007(3) C31 0.081(5) 0.070(4) 0.106(5) 0.021(4) 0.024(4) 0.035(4) C32 0.091(5) 0.054(4) 0.124(6) 0.023(4) 0.003(5) 0.013(4) C33 0.075(4) 0.069(4) 0.079(4) 0.024(3) 0.022(4) 0.007(3) C34 0.071(4) 0.065(4) 0.045(3) 0.012(4) 0.000(3) 0.005(3) C35 0.071(4) 0.044(3) 0.047(3) 0.004(3) 0.009(3) 0.004(3) C36 0.070(4) 0.064(4) 0.066(4) 0.019(3) 0.025(3) 0.019(3) C37 0.087(5) 0.064(4) 0.094(5) 0.033(4) 0.044(4) 0.031(3) C38 0.086(4) 0.047(4) 0.095(5) 0.024(3) 0.048(4) 0.019(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 C1 1.356(8) yes . . O1 C7 1.394(6) yes . . O2 C6 1.361(8) yes . . O2 C24 1.400(6) yes . . N1 C13 1.473(9) yes . . N1 C14 1.359(9) yes . . N1 C16 1.308(10) yes . . N2 C15 1.390(11) yes . . N2 C16 1.321(11) yes . . N3 C18 1.453(13) yes . . N3 C19 1.377(12) yes . . N3 C21 1.359(8) yes . . N4 C20 1.400(9) yes . . N4 C21 1.299(12) yes . . N5 C22 1.139(11) yes . . N6 C23 1.141(12) yes . . N7 C30 1.411(9) yes . . N7 C31 1.324(10) yes . . N7 C33 1.321(13) yes . . N8 C32 1.284(16) yes . . N8 C33 1.294(10) yes . . N9 C35 1.438(9) yes . . N9 C36 1.331(11) yes . . N9 C38 1.342(12) yes . . N10 C37 1.332(14) yes . . N10 C38 1.273(12) yes . . C1 C2 1.371(10) yes . . C1 C6 1.391(6) yes . . C2 C3 1.366(9) yes . . C3 C4 1.411(7) yes . . C3 C22 1.410(11) yes . . C4 C5 1.343(10) yes . . C4 C23 1.427(10) yes . . C5 C6 1.351(9) yes . . C7 C8 1.357(11) yes . . C7 C12 1.402(10) yes . . C8 C9 1.379(7) yes . . C8 C13 1.493(9) yes . . C9 C10 1.398(13) yes . . C10 C11 1.347(14) yes . . C10 C17 1.482(10) yes . . C11 C12 1.389(9) yes . . C12 C18 1.463(12) yes . . C14 C15 1.337(13) yes . . C19 C20 1.311(13) yes . . C24 C25 1.381(9) yes . . C24 C29 1.353(10) yes . . C25 C26 1.379(8) yes . . C25 C30 1.509(13) yes . . C26 C27 1.359(11) yes . . C27 C28 1.381(9) yes . . C27 C34 1.522(8) yes . . C28 C29 1.386(7) yes . . C29 C35 1.499(8) yes . . C31 C32 1.368(15) yes . . C36 C37 1.349(13) yes . . C2 H2 0.950 no . . C5 H5 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.990 no . . C18 H18B 0.990 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C26 H26 0.950 no . . C28 H28 0.950 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.990 no . . C35 H35B 0.990 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 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 C1 O1 C7 119.3(5) yes . . . C6 O2 C24 118.4(5) yes . . . C13 N1 C14 126.3(7) yes . . . C13 N1 C16 125.2(5) yes . . . C14 N1 C16 107.5(6) yes . . . C15 N2 C16 102.4(7) yes . . . C18 N3 C19 127.6(6) yes . . . C18 N3 C21 126.0(7) yes . . . C19 N3 C21 106.3(7) yes . . . C20 N4 C21 103.5(6) yes . . . C30 N7 C31 128.9(9) yes . . . C30 N7 C33 125.4(7) yes . . . C31 N7 C33 105.5(7) yes . . . C32 N8 C33 103.5(9) yes . . . C35 N9 C36 127.9(7) yes . . . C35 N9 C38 125.7(7) yes . . . C36 N9 C38 106.3(7) yes . . . C37 N10 C38 105.3(8) yes . . . O1 C1 C2 125.6(4) yes . . . O1 C1 C6 114.2(6) yes . . . C2 C1 C6 120.2(6) yes . . . C1 C2 C3 119.8(5) yes . . . C2 C3 C4 118.8(6) yes . . . C2 C3 C22 120.6(5) yes . . . C4 C3 C22 120.5(6) yes . . . C3 C4 C5 120.6(6) yes . . . C3 C4 C23 118.7(6) yes . . . C5 C4 C23 120.7(5) yes . . . C4 C5 C6 120.6(5) yes . . . O2 C6 C1 114.9(5) yes . . . O2 C6 C5 125.3(4) yes . . . C1 C6 C5 119.8(6) yes . . . O1 C7 C8 119.6(6) yes . . . O1 C7 C12 116.5(6) yes . . . C8 C7 C12 123.6(5) yes . . . C7 C8 C9 118.6(7) yes . . . C7 C8 C13 120.4(5) yes . . . C9 C8 C13 120.9(7) yes . . . C8 C9 C10 120.1(8) yes . . . C9 C10 C11 119.0(6) yes . . . C9 C10 C17 122.7(9) yes . . . C11 C10 C17 118.2(9) yes . . . C10 C11 C12 123.5(8) yes . . . C7 C12 C11 115.0(8) yes . . . C7 C12 C18 123.0(6) yes . . . C11 C12 C18 121.8(7) yes . . . N1 C13 C8 108.0(6) yes . . . N1 C14 C15 105.6(7) yes . . . N2 C15 C14 110.9(7) yes . . . N1 C16 N2 113.5(7) yes . . . N3 C18 C12 112.4(8) yes . . . N3 C19 C20 106.0(7) yes . . . N4 C20 C19 111.7(9) yes . . . N3 C21 N4 112.4(7) yes . . . N5 C22 C3 178.3(7) yes . . . N6 C23 C4 177.9(10) yes . . . O2 C24 C25 118.2(6) yes . . . O2 C24 C29 117.9(5) yes . . . C25 C24 C29 123.4(5) yes . . . C24 C25 C26 116.6(7) yes . . . C24 C25 C30 119.6(5) yes . . . C26 C25 C30 123.8(6) yes . . . C25 C26 C27 122.4(6) yes . . . C26 C27 C28 118.9(5) yes . . . C26 C27 C34 122.2(6) yes . . . C28 C27 C34 118.8(7) yes . . . C27 C28 C29 120.6(7) yes . . . C24 C29 C28 118.0(6) yes . . . C24 C29 C35 120.3(5) yes . . . C28 C29 C35 121.7(7) yes . . . N7 C30 C25 113.6(6) yes . . . N7 C31 C32 104.7(10) yes . . . N8 C32 C31 112.3(8) yes . . . N7 C33 N8 113.9(8) yes . . . N9 C35 C29 112.3(5) yes . . . N9 C36 C37 105.7(8) yes . . . N10 C37 C36 110.4(9) yes . . . N9 C38 N10 112.4(9) yes . . . C1 C2 H2 120.105 no . . . C3 C2 H2 120.123 no . . . C4 C5 H5 119.702 no . . . C6 C5 H5 119.713 no . . . C8 C9 H9 119.949 no . . . C10 C9 H9 119.933 no . . . C10 C11 H11 118.238 no . . . C12 C11 H11 118.246 no . . . N1 C13 H13A 110.120 no . . . N1 C13 H13B 110.107 no . . . C8 C13 H13A 110.116 no . . . C8 C13 H13B 110.110 no . . . H13A C13 H13B 108.431 no . . . N1 C14 H14 127.179 no . . . C15 C14 H14 127.179 no . . . N2 C15 H15 124.552 no . . . C14 C15 H15 124.551 no . . . N1 C16 H16 123.230 no . . . N2 C16 H16 123.226 no . . . C10 C17 H17A 109.472 no . . . C10 C17 H17B 109.468 no . . . C10 C17 H17C 109.474 no . . . H17A C17 H17B 109.472 no . . . H17A C17 H17C 109.465 no . . . H17B C17 H17C 109.476 no . . . N3 C18 H18A 109.134 no . . . N3 C18 H18B 109.126 no . . . C12 C18 H18A 109.129 no . . . C12 C18 H18B 109.132 no . . . H18A C18 H18B 107.850 no . . . N3 C19 H19 127.014 no . . . C20 C19 H19 127.003 no . . . N4 C20 H20 124.161 no . . . C19 C20 H20 124.161 no . . . N3 C21 H21 123.814 no . . . N4 C21 H21 123.820 no . . . C25 C26 H26 118.790 no . . . C27 C26 H26 118.800 no . . . C27 C28 H28 119.679 no . . . C29 C28 H28 119.688 no . . . N7 C30 H30A 108.833 no . . . N7 C30 H30B 108.837 no . . . C25 C30 H30A 108.840 no . . . C25 C30 H30B 108.833 no . . . H30A C30 H30B 107.699 no . . . N7 C31 H31 127.667 no . . . C32 C31 H31 127.673 no . . . N8 C32 H32 123.866 no . . . C31 C32 H32 123.862 no . . . N7 C33 H33 123.032 no . . . N8 C33 H33 123.038 no . . . C27 C34 H34A 109.472 no . . . C27 C34 H34B 109.472 no . . . C27 C34 H34C 109.476 no . . . H34A C34 H34B 109.464 no . . . H34A C34 H34C 109.472 no . . . H34B C34 H34C 109.472 no . . . N9 C35 H35A 109.143 no . . . N9 C35 H35B 109.151 no . . . C29 C35 H35A 109.139 no . . . C29 C35 H35B 109.140 no . . . H35A C35 H35B 107.862 no . . . N9 C36 H36 127.159 no . . . C37 C36 H36 127.179 no . . . N10 C37 H37 124.805 no . . . C36 C37 H37 124.798 no . . . N9 C38 H38 123.816 no . . . N10 C38 H38 123.799 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 C1 O1 C7 C8 -96.0(8) no . . . . C1 O1 C7 C12 90.2(7) no . . . . C7 O1 C1 C2 -6.2(9) no . . . . C7 O1 C1 C6 175.4(5) no . . . . C6 O2 C24 C25 91.4(7) no . . . . C6 O2 C24 C29 -96.0(7) no . . . . C24 O2 C6 C1 168.6(5) no . . . . C24 O2 C6 C5 -11.4(9) no . . . . C13 N1 C14 C15 -170.1(5) no . . . . C14 N1 C13 C8 82.5(6) no . . . . C13 N1 C16 N2 169.9(5) no . . . . C16 N1 C13 C8 -84.9(8) no . . . . C14 N1 C16 N2 0.5(7) no . . . . C16 N1 C14 C15 -0.8(7) no . . . . C15 N2 C16 N1 0.0(7) no . . . . C16 N2 C15 C14 -0.6(7) no . . . . C18 N3 C19 C20 -179.2(7) no . . . . C19 N3 C18 C12 -50.4(10) no . . . . C18 N3 C21 N4 -179.5(6) no . . . . C21 N3 C18 C12 127.1(7) no . . . . C19 N3 C21 N4 -1.5(9) no . . . . C21 N3 C19 C20 2.9(10) no . . . . C20 N4 C21 N3 -0.5(9) no . . . . C21 N4 C20 C19 2.4(10) no . . . . C30 N7 C31 C32 -173.6(7) no . . . . C31 N7 C30 C25 81.3(10) no . . . . C30 N7 C33 N8 174.7(7) no . . . . C33 N7 C30 C25 -93.9(10) no . . . . C31 N7 C33 N8 -1.4(10) no . . . . C33 N7 C31 C32 2.3(9) no . . . . C32 N8 C33 N7 -0.2(11) no . . . . C33 N8 C32 C31 1.7(11) no . . . . C35 N9 C36 C37 -178.2(4) no . . . . C36 N9 C35 C29 75.6(7) no . . . . C35 N9 C38 N10 177.8(4) no . . . . C38 N9 C35 C29 -100.5(7) no . . . . C36 N9 C38 N10 1.1(6) no . . . . C38 N9 C36 C37 -1.5(6) no . . . . C37 N10 C38 N9 -0.1(7) no . . . . C38 N10 C37 C36 -0.9(7) no . . . . O1 C1 C2 C3 -174.0(6) no . . . . O1 C1 C6 O2 -6.4(8) no . . . . O1 C1 C6 C5 173.6(5) no . . . . C2 C1 C6 O2 175.1(6) no . . . . C2 C1 C6 C5 -4.9(10) no . . . . C6 C1 C2 C3 4.3(10) no . . . . C1 C2 C3 C4 -0.9(10) no . . . . C1 C2 C3 C22 179.2(6) no . . . . C2 C3 C4 C5 -2.0(10) no . . . . C2 C3 C4 C23 178.7(6) no . . . . C22 C3 C4 C5 177.9(7) no . . . . C22 C3 C4 C23 -1.3(10) no . . . . C3 C4 C5 C6 1.4(10) no . . . . C23 C4 C5 C6 -179.3(6) no . . . . C4 C5 C6 O2 -178.0(6) no . . . . C4 C5 C6 C1 2.0(10) no . . . . O1 C7 C8 C9 -176.4(6) no . . . . O1 C7 C8 C13 0.2(10) no . . . . O1 C7 C12 C11 174.7(6) no . . . . O1 C7 C12 C18 -1.1(12) no . . . . C8 C7 C12 C11 1.2(12) no . . . . C8 C7 C12 C18 -174.7(7) no . . . . C12 C7 C8 C9 -3.0(12) no . . . . C12 C7 C8 C13 173.6(7) no . . . . C7 C8 C9 C10 2.4(11) no . . . . C7 C8 C13 N1 -85.1(8) no . . . . C9 C8 C13 N1 91.4(8) no . . . . C13 C8 C9 C10 -174.1(6) no . . . . C8 C9 C10 C11 -0.1(14) no . . . . C8 C9 C10 C17 176.8(8) no . . . . C9 C10 C11 C12 -1.9(15) no . . . . C17 C10 C11 C12 -179.0(9) no . . . . C10 C11 C12 C7 1.4(14) no . . . . C10 C11 C12 C18 177.3(9) no . . . . C7 C12 C18 N3 -84.9(10) no . . . . C11 C12 C18 N3 99.5(9) no . . . . N1 C14 C15 N2 0.9(8) no . . . . N3 C19 C20 N4 -3.3(12) no . . . . O2 C24 C25 C26 173.9(6) no . . . . O2 C24 C25 C30 -3.6(10) no . . . . O2 C24 C29 C28 -175.4(5) no . . . . O2 C24 C29 C35 7.1(10) no . . . . C25 C24 C29 C28 -3.1(11) no . . . . C25 C24 C29 C35 179.4(6) no . . . . C29 C24 C25 C26 1.7(11) no . . . . C29 C24 C25 C30 -175.8(6) no . . . . C24 C25 C26 C27 -0.4(12) no . . . . C24 C25 C30 N7 176.9(7) no . . . . C26 C25 C30 N7 -0.4(12) no . . . . C30 C25 C26 C27 177.0(7) no . . . . C25 C26 C27 C28 0.8(12) no . . . . C25 C26 C27 C34 179.0(7) no . . . . C26 C27 C28 C29 -2.3(11) no . . . . C34 C27 C28 C29 179.4(6) no . . . . C27 C28 C29 C24 3.4(10) no . . . . C27 C28 C29 C35 -179.2(6) no . . . . C24 C29 C35 N9 -157.8(6) no . . . . C28 C29 C35 N9 24.8(10) no . . . . N7 C31 C32 N8 -2.6(12) no . . . . N9 C36 C37 N10 1.6(7) 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 O2 2.522(5) no . . O1 N1 3.282(8) no . . O1 N3 3.355(9) no . . O1 C5 3.556(7) no . . O1 C13 2.800(9) no . . O1 C14 3.137(10) no . . O1 C18 2.822(9) no . . O2 C2 3.589(8) no . . O2 C30 2.791(9) no . . O2 C35 2.769(9) no . . N1 C7 3.160(10) no . . N1 C9 3.240(9) no . . N3 C1 3.330(9) no . . N3 C2 3.161(9) no . . N3 C7 3.260(11) no . . N3 C11 3.358(11) no . . N4 C2 3.511(11) no . . N4 C3 3.410(10) no . . N5 C2 3.463(11) no . . N5 C4 3.472(10) no . . N5 C23 3.495(9) no . . N6 C3 3.476(9) no . . N6 C5 3.448(11) no . . N6 C22 3.523(9) no . . N7 C26 2.845(11) no . . N8 C30 3.539(12) no . . N9 C28 2.828(7) no . . N10 C35 3.550(11) no . . C1 C4 2.727(9) no . . C1 C8 3.243(8) no . . C1 C12 3.192(7) no . . C1 C13 3.468(10) no . . C1 C18 3.385(9) no . . C1 C21 3.322(11) no . . C2 C5 2.754(7) no . . C2 C7 2.842(9) no . . C2 C8 3.575(10) no . . C2 C12 3.408(9) no . . C2 C19 3.428(12) no . . C2 C21 3.198(11) no . . C3 C6 2.750(9) no . . C3 C21 3.525(10) no . . C5 C24 2.820(10) no . . C5 C25 3.374(10) no . . C5 C29 3.572(9) no . . C5 C30 3.544(12) no . . C6 C25 3.205(8) no . . C6 C29 3.217(9) no . . C6 C30 3.348(10) no . . C6 C35 3.372(10) no . . C7 C10 2.731(8) no . . C7 C14 3.464(11) no . . C8 C11 2.744(11) no . . C8 C14 3.210(10) no . . C8 C16 3.180(12) no . . C9 C12 2.794(12) no . . C9 C16 3.547(12) no . . C11 C19 3.555(14) no . . C12 C19 3.043(15) no . . C12 C21 3.567(11) no . . C13 C15 3.576(11) no . . C18 C20 3.564(15) no . . C22 C23 2.812(8) no . . C24 C27 2.726(8) no . . C25 C28 2.765(11) no . . C25 C31 3.263(11) no . . C25 C33 3.318(13) no . . C26 C29 2.744(9) no . . C26 C31 3.340(13) no . . C26 C33 3.490(13) no . . C28 C36 3.405(9) no . . C28 C38 3.427(10) no . . C29 C36 3.205(10) no . . C29 C38 3.383(11) no . . C30 C32 3.518(11) no . . C35 C37 3.545(12) no . . N2 C35 3.369(12) no . 1_455 N2 C38 3.517(12) no . 1_455 N3 C21 3.340(11) no . 2_665 N4 C16 3.293(8) no . 1_655 N4 C18 3.474(12) no . 2_665 N5 C1 3.599(11) no . 2_675 N5 C5 3.553(12) no . 2_675 N5 C6 3.453(12) no . 2_675 N5 C30 3.328(11) no . 2_675 N6 C8 3.533(12) no . 2_675 N6 C13 3.210(11) no . 2_675 N8 C17 3.480(13) no . 1_666 N8 C36 3.467(14) no . 2_676 C1 N5 3.599(11) no . 2_675 C2 C22 3.596(10) no . 2_675 C3 C3 3.462(10) no . 2_675 C3 C22 3.445(11) no . 2_675 C4 C22 3.575(12) no . 2_675 C5 N5 3.553(12) no . 2_675 C6 N5 3.453(12) no . 2_675 C8 N6 3.533(12) no . 2_675 C10 C18 3.541(15) no . 2_565 C11 C12 3.585(14) no . 2_565 C12 C11 3.585(14) no . 2_565 C13 N6 3.210(11) no . 2_675 C15 C32 3.481(14) no . 2_676 C15 C34 3.598(11) no . 2_676 C16 N4 3.293(8) no . 1_455 C16 C21 3.550(9) no . 1_455 C17 N8 3.480(13) no . 1_444 C18 N4 3.474(12) no . 2_665 C18 C10 3.541(15) no . 2_565 C18 C21 3.561(12) no . 2_665 C19 C38 3.438(11) no . 2_665 C21 N3 3.340(11) no . 2_665 C21 C16 3.550(9) no . 1_655 C21 C18 3.561(12) no . 2_665 C21 C21 3.239(10) no . 2_665 C22 C2 3.596(10) no . 2_675 C22 C3 3.445(11) no . 2_675 C22 C4 3.575(12) no . 2_675 C24 C33 3.546(12) no . 2_676 C30 N5 3.328(11) no . 2_675 C32 C15 3.481(14) no . 2_676 C32 C37 3.493(14) no . 1_565 C33 C24 3.546(12) no . 2_676 C34 C15 3.598(11) no . 2_676 C35 N2 3.369(12) no . 1_655 C36 N8 3.467(14) no . 2_676 C37 C32 3.493(14) no . 1_545 C38 N2 3.517(12) no . 1_655 C38 C19 3.438(11) no . 2_665 O1 H2 2.6551 no . . O1 H13A 2.4945 no . . O1 H14 2.6669 no . . O1 H18A 2.5133 no . . O1 H35A 3.3581 no . . O2 H5 2.6243 no . . O2 H14 2.7562 no . . O2 H30A 2.7751 no . . O2 H30B 2.6538 no . . O2 H35A 2.4258 no . . O2 H35B 3.0304 no . . N1 H9 3.3494 no . . N1 H15 3.0655 no . . N2 H14 3.1645 no . . N3 H2 3.0207 no . . N3 H11 3.4321 no . . N3 H20 3.0647 no . . N4 H19 3.1623 no . . N5 H2 3.4477 no . . N6 H5 3.4108 no . . N7 H26 2.5042 no . . N7 H32 3.0438 no . . N8 H26 3.4969 no . . N8 H31 3.1130 no . . N9 H28 2.5183 no . . N9 H37 3.0520 no . . N10 H28 3.4499 no . . N10 H36 3.1183 no . . C1 H5 3.2322 no . . C1 H13A 2.8327 no . . C1 H14 3.5348 no . . C1 H18A 3.1618 no . . C1 H21 3.2728 no . . C1 H35A 3.5926 no . . C2 H13A 3.3730 no . . C2 H21 3.4886 no . . C3 H5 3.2513 no . . C4 H2 3.2552 no . . C5 H30A 2.8810 no . . C5 H35B 3.5020 no . . C6 H2 3.2528 no . . C6 H13A 3.5256 no . . C6 H14 3.5961 no . . C6 H21 3.4818 no . . C6 H30A 2.9028 no . . C6 H30B 3.3714 no . . C6 H35A 3.0936 no . . C6 H35B 3.2231 no . . C7 H2 2.5692 no . . C7 H9 3.2126 no . . C7 H11 3.2181 no . . C7 H13A 2.6083 no . . C7 H13B 3.2479 no . . C7 H14 3.3631 no . . C7 H18A 2.6441 no . . C7 H18B 3.2774 no . . C8 H2 3.1746 no . . C8 H14 3.4343 no . . C8 H16 3.3520 no . . C9 H11 3.2195 no . . C9 H13A 3.2556 no . . C9 H13B 2.6073 no . . C9 H16 3.3953 no . . C9 H17A 3.2749 no . . C9 H17B 2.6383 no . . C9 H17C 2.9551 no . . C11 H9 3.2225 no . . C11 H17A 2.5229 no . . C11 H17B 3.1881 no . . C11 H17C 2.8640 no . . C11 H18A 3.2081 no . . C11 H18B 2.5625 no . . C11 H19 3.1515 no . . C12 H2 2.9892 no . . C12 H19 3.0203 no . . C13 H9 2.6624 no . . C13 H14 2.8425 no . . C13 H16 2.7146 no . . C14 H13A 2.7031 no . . C14 H13B 3.2854 no . . C14 H16 3.0617 no . . C15 H16 3.0348 no . . C16 H9 3.4021 no . . C16 H13A 3.2245 no . . C16 H13B 2.6419 no . . C16 H14 3.0703 no . . C16 H15 3.0313 no . . C17 H9 2.7055 no . . C17 H11 2.5412 no . . C18 H2 3.4764 no . . C18 H11 2.6421 no . . C18 H19 2.8620 no . . C18 H21 2.7697 no . . C19 H2 3.0215 no . . C19 H11 3.5040 no . . C19 H18A 3.3064 no . . C19 H18B 2.8706 no . . C19 H21 3.1030 no . . C20 H2 3.4437 no . . C20 H21 3.0448 no . . C21 H2 3.4119 no . . C21 H18A 2.5843 no . . C21 H18B 3.0795 no . . C21 H19 3.1123 no . . C21 H20 3.0338 no . . C22 H2 2.5908 no . . C23 H5 2.5736 no . . C24 H5 2.5320 no . . C24 H26 3.2087 no . . C24 H28 3.2070 no . . C24 H30A 2.7487 no . . C24 H30B 2.7108 no . . C24 H35A 2.6003 no . . C24 H35B 2.8589 no . . C25 H5 2.8768 no . . C25 H31 3.4718 no . . C25 H33 3.5006 no . . C26 H28 3.2166 no . . C26 H30A 3.1678 no . . C26 H30B 3.1719 no . . C26 H31 3.5688 no . . C26 H34A 3.2992 no . . C26 H34B 2.8432 no . . C26 H34C 2.7238 no . . C28 H26 3.2149 no . . C28 H34A 2.5358 no . . C28 H34B 3.0745 no . . C28 H34C 3.1679 no . . C28 H35A 3.2560 no . . C28 H35B 3.0032 no . . C29 H5 3.2216 no . . C29 H36 3.3391 no . . C30 H5 3.2537 no . . C30 H26 2.7092 no . . C30 H31 2.8132 no . . C30 H33 2.6818 no . . C31 H26 2.7701 no . . C31 H30A 2.6505 no . . C31 H30B 3.2065 no . . C31 H33 3.0169 no . . C32 H26 3.3222 no . . C32 H33 2.9398 no . . C33 H26 3.0001 no . . C33 H30A 3.1487 no . . C33 H30B 2.5459 no . . C33 H31 3.0324 no . . C33 H32 2.9439 no . . C34 H26 2.6671 no . . C34 H28 2.6346 no . . C35 H21 3.4148 no . . C35 H28 2.6815 no . . C35 H36 2.8134 no . . C35 H38 2.7368 no . . C36 H28 3.0535 no . . C36 H35A 2.6942 no . . C36 H35B 3.2427 no . . C36 H38 3.0503 no . . C37 H28 3.5665 no . . C37 H38 2.9898 no . . C38 H28 2.8112 no . . C38 H35A 3.1726 no . . C38 H35B 2.5765 no . . C38 H36 3.0633 no . . C38 H37 2.9863 no . . H2 H13A 3.4063 no . . H2 H19 3.2424 no . . H5 H30A 2.6768 no . . H5 H35B 3.4702 no . . H9 H13A 3.5149 no . . H9 H13B 2.4296 no . . H9 H16 3.0048 no . . H9 H17A 3.5650 no . . H9 H17B 2.4990 no . . H9 H17C 3.0681 no . . H11 H17A 2.3051 no . . H11 H17B 3.4127 no . . H11 H17C 2.9014 no . . H11 H18A 3.4595 no . . H11 H18B 2.3715 no . . H11 H19 3.0053 no . . H13A H14 2.7101 no . . H13A H16 3.5776 no . . H13B H16 2.5567 no . . H14 H15 2.4497 no . . H14 H30B 3.1287 no . . H18A H21 2.4895 no . . H18A H35A 3.0983 no . . H18B H19 3.0458 no . . H18B H21 3.3562 no . . H19 H20 2.4173 no . . H21 H35A 3.2212 no . . H21 H35B 2.7032 no . . H26 H30A 3.3683 no . . H26 H30B 3.3959 no . . H26 H31 3.0953 no . . H26 H33 3.4364 no . . H26 H34A 3.5840 no . . H26 H34B 2.8266 no . . H26 H34C 2.6246 no . . H28 H34A 2.3055 no . . H28 H34B 3.2217 no . . H28 H34C 3.3655 no . . H28 H35A 3.5289 no . . H28 H35B 3.1173 no . . H28 H36 3.4807 no . . H28 H38 3.0580 no . . H30A H31 2.7004 no . . H30A H33 3.5009 no . . H30B H33 2.4550 no . . H31 H32 2.4786 no . . H35A H36 2.7557 no . . H35A H38 3.5249 no . . H35B H38 2.4930 no . . H36 H37 2.4657 no . . O1 H17C 3.1567 no . 2_565 O2 H33 3.5292 no . 2_676 N1 H11 3.4035 no . 2_565 N1 H18B 3.3947 no . 2_565 N1 H34B 3.2154 no . 2_676 N2 H11 3.2143 no . 2_565 N2 H18B 3.0008 no . 2_565 N2 H21 3.0945 no . 1_455 N2 H34B 3.3948 no . 2_676 N2 H34C 2.9231 no . 2_676 N2 H35B 2.4400 no . 1_455 N2 H38 2.7405 no . 1_455 N3 H21 3.0949 no . 2_665 N4 H9 2.8970 no . 1_655 N4 H16 2.4844 no . 1_655 N4 H18A 3.2660 no . 2_665 N4 H18B 2.9637 no . 2_665 N5 H13A 2.9903 no . 2_675 N5 H30A 2.5649 no . 2_675 N5 H30B 3.2414 no . 2_675 N6 H13A 3.1300 no . 2_675 N6 H13B 3.2793 no . 1_655 N6 H13B 2.6483 no . 2_675 N6 H34B 3.5280 no . 2_776 N7 H15 3.5673 no . 2_676 N8 H14 3.2779 no . 2_676 N8 H15 3.0538 no . 2_676 N8 H17A 2.6753 no . 1_666 N8 H35A 3.4773 no . 2_676 N8 H36 2.6195 no . 2_676 N8 H37 3.1169 no . 1_565 N9 H17C 3.5437 no . 2_565 N9 H20 3.4550 no . 2_665 N10 H19 3.2903 no . 2_665 N10 H20 3.4721 no . 2_665 N10 H32 3.2334 no . 1_545 C4 H16 3.2018 no . 1_655 C5 H16 3.4859 no . 1_655 C5 H34A 3.3797 no . 2_776 C5 H34C 3.3921 no . 2_776 C7 H11 3.5535 no . 2_565 C8 H18B 3.4790 no . 2_565 C9 H18A 3.4265 no . 2_565 C9 H18B 3.1029 no . 2_565 C10 H18A 3.0832 no . 2_565 C10 H18B 3.3513 no . 2_565 C12 H17C 3.5623 no . 2_565 C14 H11 2.9753 no . 2_565 C14 H26 3.2995 no . 2_676 C14 H34B 3.2226 no . 2_676 C15 H11 2.8289 no . 2_565 C15 H26 2.8716 no . 2_676 C15 H32 3.4831 no . 2_676 C15 H34B 3.2963 no . 2_676 C15 H34C 3.1042 no . 2_676 C15 H35B 3.4963 no . 1_455 C15 H38 2.8400 no . 1_455 C16 H11 3.4915 no . 2_565 C16 H18B 2.8482 no . 2_565 C16 H21 3.1208 no . 1_455 C16 H34B 3.3059 no . 2_676 C16 H34C 3.3701 no . 2_676 C16 H35B 3.3732 no . 1_455 C17 H18A 2.9527 no . 2_565 C17 H32 3.4248 no . 1_444 C17 H35A 3.0207 no . 2_565 C17 H36 3.1812 no . 2_565 C18 H17C 3.0578 no . 2_565 C18 H21 3.4717 no . 2_665 C19 H21 3.5233 no . 2_665 C19 H38 3.2621 no . 2_665 C20 H9 3.4579 no . 1_655 C21 H16 2.8584 no . 1_655 C21 H18A 3.5588 no . 2_665 C21 H18B 3.1653 no . 2_665 C21 H21 3.2169 no . 2_665 C22 H13A 3.5187 no . 2_675 C22 H30A 3.4729 no . 2_675 C23 H2 3.5514 no . 2_675 C23 H13A 3.5710 no . 2_675 C23 H13B 3.5305 no . 2_675 C23 H16 3.3049 no . 1_655 C24 H33 2.8348 no . 2_676 C24 H34C 3.3773 no . 2_776 C25 H33 2.8059 no . 2_676 C26 H15 3.4267 no . 2_676 C26 H33 2.8973 no . 2_676 C26 H34A 3.5873 no . 2_776 C27 H33 3.0465 no . 2_676 C27 H34C 3.3478 no . 2_776 C28 H33 3.0917 no . 2_676 C28 H34C 3.0022 no . 2_776 C29 H33 2.9726 no . 2_676 C29 H34C 3.0680 no . 2_776 C31 H15 3.0366 no . 2_676 C32 H15 2.6252 no . 2_676 C32 H17A 2.8839 no . 1_666 C32 H36 3.3649 no . 2_676 C32 H37 2.8394 no . 1_565 C33 H15 3.5414 no . 2_676 C33 H36 3.4119 no . 2_676 C34 H5 2.9058 no . 2_776 C35 H17C 3.1881 no . 2_565 C36 H17B 3.1161 no . 2_565 C36 H17C 3.5632 no . 2_565 C36 H20 3.5494 no . 2_665 C36 H37 3.2142 no . 2_666 C37 H20 3.5208 no . 2_665 C37 H32 3.2185 no . 1_545 C37 H36 3.3685 no . 2_666 C37 H37 3.5512 no . 2_666 C38 H15 3.3144 no . 1_655 C38 H19 2.9133 no . 2_665 C38 H20 3.4075 no . 2_665 H2 C23 3.5514 no . 2_675 H5 C34 2.9058 no . 2_776 H5 H34A 2.4677 no . 2_776 H5 H34B 3.2137 no . 2_776 H5 H34C 2.6116 no . 2_776 H9 N4 2.8970 no . 1_455 H9 C20 3.4579 no . 1_455 H9 H18A 3.5304 no . 2_565 H9 H18B 3.2209 no . 2_565 H9 H20 3.2536 no . 1_455 H11 N1 3.4035 no . 2_565 H11 N2 3.2143 no . 2_565 H11 C7 3.5535 no . 2_565 H11 C14 2.9753 no . 2_565 H11 C15 2.8289 no . 2_565 H11 C16 3.4915 no . 2_565 H11 H14 3.2852 no . 2_565 H11 H15 3.0417 no . 2_565 H13A N5 2.9903 no . 2_675 H13A N6 3.1300 no . 2_675 H13A C22 3.5187 no . 2_675 H13A C23 3.5710 no . 2_675 H13B N6 3.2793 no . 1_455 H13B N6 2.6483 no . 2_675 H13B C23 3.5305 no . 2_675 H14 N8 3.2779 no . 2_676 H14 H11 3.2852 no . 2_565 H14 H17A 3.4027 no . 2_565 H14 H26 3.3539 no . 2_676 H15 N7 3.5673 no . 2_676 H15 N8 3.0538 no . 2_676 H15 C26 3.4267 no . 2_676 H15 C31 3.0366 no . 2_676 H15 C32 2.6252 no . 2_676 H15 C33 3.5414 no . 2_676 H15 C38 3.3144 no . 1_455 H15 H11 3.0417 no . 2_565 H15 H17A 3.3528 no . 2_565 H15 H26 2.4948 no . 2_676 H15 H31 3.3886 no . 2_676 H15 H32 2.6430 no . 2_676 H15 H34C 3.3351 no . 2_676 H15 H38 2.4059 no . 1_455 H16 N4 2.4844 no . 1_455 H16 C4 3.2018 no . 1_455 H16 C5 3.4859 no . 1_455 H16 C21 2.8584 no . 1_455 H16 C23 3.3049 no . 1_455 H16 H18B 2.9062 no . 2_565 H16 H21 2.6065 no . 1_455 H16 H35B 3.4753 no . 1_455 H17A N8 2.6753 no . 1_444 H17A C32 2.8839 no . 1_444 H17A H14 3.4027 no . 2_565 H17A H15 3.3528 no . 2_565 H17A H32 2.5041 no . 1_444 H17A H35A 3.1988 no . 2_565 H17A H36 3.0249 no . 2_565 H17B C36 3.1161 no . 2_565 H17B H18A 3.4594 no . 2_565 H17B H20 3.0924 no . 1_455 H17B H35A 3.1876 no . 2_565 H17B H36 2.7455 no . 2_565 H17B H37 3.5940 no . 1_454 H17C O1 3.1567 no . 2_565 H17C N9 3.5437 no . 2_565 H17C C12 3.5623 no . 2_565 H17C C18 3.0578 no . 2_565 H17C C35 3.1881 no . 2_565 H17C C36 3.5632 no . 2_565 H17C H18A 2.1594 no . 2_565 H17C H18B 3.3229 no . 2_565 H17C H35A 2.2676 no . 2_565 H17C H36 3.2570 no . 2_565 H18A N4 3.2660 no . 2_665 H18A C9 3.4265 no . 2_565 H18A C10 3.0832 no . 2_565 H18A C17 2.9527 no . 2_565 H18A C21 3.5588 no . 2_665 H18A H9 3.5304 no . 2_565 H18A H17B 3.4594 no . 2_565 H18A H17C 2.1594 no . 2_565 H18B N1 3.3947 no . 2_565 H18B N2 3.0008 no . 2_565 H18B N4 2.9637 no . 2_665 H18B C8 3.4790 no . 2_565 H18B C9 3.1029 no . 2_565 H18B C10 3.3513 no . 2_565 H18B C16 2.8482 no . 2_565 H18B C21 3.1653 no . 2_665 H18B H9 3.2209 no . 2_565 H18B H16 2.9062 no . 2_565 H18B H17C 3.3229 no . 2_565 H18B H21 3.0003 no . 2_665 H19 N10 3.2903 no . 2_665 H19 C38 2.9133 no . 2_665 H19 H38 2.6254 no . 2_665 H20 N9 3.4550 no . 2_665 H20 N10 3.4721 no . 2_665 H20 C36 3.5494 no . 2_665 H20 C37 3.5208 no . 2_665 H20 C38 3.4075 no . 2_665 H20 H9 3.2536 no . 1_655 H20 H17B 3.0924 no . 1_655 H21 N2 3.0945 no . 1_655 H21 N3 3.0949 no . 2_665 H21 C16 3.1208 no . 1_655 H21 C18 3.4717 no . 2_665 H21 C19 3.5233 no . 2_665 H21 C21 3.2169 no . 2_665 H21 H16 2.6065 no . 1_655 H21 H18B 3.0003 no . 2_665 H21 H21 3.4662 no . 2_665 H26 C14 3.2995 no . 2_676 H26 C15 2.8716 no . 2_676 H26 H14 3.3539 no . 2_676 H26 H15 2.4948 no . 2_676 H26 H33 3.4244 no . 2_676 H28 H34C 3.2815 no . 2_776 H30A N5 2.5649 no . 2_675 H30A C22 3.4729 no . 2_675 H30B N5 3.2414 no . 2_675 H30B H33 3.3796 no . 2_676 H31 H15 3.3886 no . 2_676 H32 N10 3.2334 no . 1_565 H32 C15 3.4831 no . 2_676 H32 C17 3.4248 no . 1_666 H32 C37 3.2185 no . 1_565 H32 H15 2.6430 no . 2_676 H32 H17A 2.5041 no . 1_666 H32 H36 3.5312 no . 2_676 H32 H37 2.6548 no . 1_565 H32 H38 3.3534 no . 2_776 H33 O2 3.5292 no . 2_676 H33 C24 2.8348 no . 2_676 H33 C25 2.8059 no . 2_676 H33 C26 2.8973 no . 2_676 H33 C27 3.0465 no . 2_676 H33 C28 3.0917 no . 2_676 H33 C29 2.9726 no . 2_676 H33 H26 3.4244 no . 2_676 H33 H30B 3.3796 no . 2_676 H33 H36 3.5888 no . 2_676 H34A C5 3.3797 no . 2_776 H34A C26 3.5873 no . 2_776 H34A H5 2.4677 no . 2_776 H34B N1 3.2154 no . 2_676 H34B N2 3.3948 no . 2_676 H34B N6 3.5280 no . 2_776 H34B C14 3.2226 no . 2_676 H34B C15 3.2963 no . 2_676 H34B C16 3.3059 no . 2_676 H34B H5 3.2137 no . 2_776 H34C N2 2.9231 no . 2_676 H34C C5 3.3921 no . 2_776 H34C C15 3.1042 no . 2_676 H34C C16 3.3701 no . 2_676 H34C C24 3.3773 no . 2_776 H34C C27 3.3478 no . 2_776 H34C C28 3.0022 no . 2_776 H34C C29 3.0680 no . 2_776 H34C H5 2.6116 no . 2_776 H34C H15 3.3351 no . 2_676 H34C H28 3.2815 no . 2_776 H34C H35B 3.2607 no . 2_776 H35A N8 3.4773 no . 2_676 H35A C17 3.0207 no . 2_565 H35A H17A 3.1988 no . 2_565 H35A H17B 3.1876 no . 2_565 H35A H17C 2.2676 no . 2_565 H35B N2 2.4400 no . 1_655 H35B C15 3.4963 no . 1_655 H35B C16 3.3732 no . 1_655 H35B H16 3.4753 no . 1_655 H35B H34C 3.2607 no . 2_776 H36 N8 2.6195 no . 2_676 H36 C17 3.1812 no . 2_565 H36 C32 3.3649 no . 2_676 H36 C33 3.4119 no . 2_676 H36 C37 3.3685 no . 2_666 H36 H17A 3.0249 no . 2_565 H36 H17B 2.7455 no . 2_565 H36 H17C 3.2570 no . 2_565 H36 H32 3.5312 no . 2_676 H36 H33 3.5888 no . 2_676 H36 H37 2.4859 no . 2_666 H37 N8 3.1169 no . 1_545 H37 C32 2.8394 no . 1_545 H37 C36 3.2142 no . 2_666 H37 C37 3.5512 no . 2_666 H37 H17B 3.5940 no . 1_656 H37 H32 2.6548 no . 1_545 H37 H36 2.4859 no . 2_666 H37 H37 3.1865 no . 2_666 H38 N2 2.7405 no . 1_655 H38 C15 2.8400 no . 1_655 H38 C19 3.2621 no . 2_665 H38 H15 2.4059 no . 1_655 H38 H19 2.6254 no . 2_665 H38 H32 3.3534 no . 2_776 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 938009' ####################################################################### # # 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_3 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H44 I4 N10 O2' _chemical_formula_moiety 'C42 H44 I4 N10 O2' _chemical_formula_weight 1228.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.3100(7) _cell_length_b 15.3725(7) _cell_length_c 23.6890(17) _cell_angle_alpha 90.0000 _cell_angle_beta 90.067(7) _cell_angle_gamma 90.0000 _cell_volume 4846.9(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 21040 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 150 #------------------------------------------------------------------------------ _exptl_crystal_description Platelet _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.683 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376.00 _exptl_absorpt_coefficient_mu 2.616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.530 _exptl_absorpt_correction_T_max 0.877 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 150 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 43208 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _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 11086 _reflns_number_gt 9412 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1009 _refine_ls_number_restraints 506 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11086 _refine_ls_number_parameters 529 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^+15.5228P] 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 0.007 _refine_diff_density_max 1.360 _refine_diff_density_min -2.810 _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 0.0033 0.0016 ; 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 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; I I -0.4742 1.8119 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.21341(2) 0.70005(2) 0.860453(13) 0.03315(8) Uani 1.0 4 d . . . I2 I 0.05576(3) 0.59689(2) 0.638432(13) 0.04028(10) Uani 1.0 4 d . . . I3 I -0.30343(2) 0.86828(2) 0.629333(13) 0.03325(8) Uani 1.0 4 d . . . I4 I 0.22390(2) 0.72034(2) 0.410472(15) 0.04157(10) Uani 1.0 4 d . . . O1 O 0.1062(3) 0.90481(19) 0.69048(12) 0.0250(4) Uani 1.0 4 d . . . O2 O 0.0993(3) 0.90054(18) 0.58417(11) 0.0230(4) Uani 1.0 4 d . . . N1 N -0.1030(3) 0.7214(3) 0.74868(17) 0.0326(5) Uani 1.0 4 d . . . N2 N -0.2136(4) 0.6195(3) 0.75978(19) 0.0384(5) Uani 1.0 4 d . . . N3 N 0.3131(3) 0.9652(3) 0.75965(16) 0.0283(4) Uani 1.0 4 d . . . N4 N 0.4374(3) 0.8820(3) 0.78177(17) 0.0319(5) Uani 1.0 4 d . . . N5 N 0.4539(3) 0.6683(3) 0.71778(16) 0.0297(6) Uani 1.0 4 d . . . N6 N 0.4257(4) 0.6416(3) 0.55329(17) 0.0360(6) Uani 1.0 4 d . . . N7 N -0.0886(4) 0.7054(3) 0.51995(17) 0.0346(5) Uani 1.0 4 d . . . N8 N -0.1885(4) 0.5994(3) 0.5004(2) 0.0461(6) Uani 1.0 4 d . . . N9 N 0.3064(3) 0.9706(3) 0.51622(16) 0.0278(4) Uani 1.0 4 d . . . N10 N 0.4287(3) 0.8829(3) 0.49780(18) 0.0325(5) Uani 1.0 4 d . . . C1 C 0.1724(4) 0.8475(3) 0.66692(16) 0.0229(4) Uani 1.0 4 d . . . C2 C 0.2396(4) 0.7964(3) 0.69604(17) 0.0233(4) Uani 1.0 4 d . . . C3 C 0.3086(4) 0.7459(3) 0.66560(17) 0.0245(4) Uani 1.0 4 d . . . C4 C 0.3024(4) 0.7416(3) 0.60679(17) 0.0256(4) Uani 1.0 4 d . . . C5 C 0.2306(4) 0.7898(3) 0.57723(17) 0.0235(5) Uani 1.0 4 d . . . C6 C 0.1688(4) 0.8455(3) 0.60749(16) 0.0225(4) Uani 1.0 4 d . . . C7 C 0.0833(4) 0.9020(3) 0.74848(17) 0.0258(4) Uani 1.0 4 d . . . C8 C 0.0016(4) 0.8532(3) 0.76565(18) 0.0281(4) Uani 1.0 4 d . . . C9 C -0.0314(4) 0.8616(3) 0.82113(19) 0.0301(5) Uani 1.0 4 d . . . C10 C 0.0164(4) 0.9177(3) 0.85828(19) 0.0319(5) Uani 1.0 4 d . . . C11 C 0.0983(4) 0.9651(3) 0.83984(18) 0.0293(5) Uani 1.0 4 d . . . C12 C 0.1335(4) 0.9592(3) 0.78469(18) 0.0271(4) Uani 1.0 4 d . . . C13 C -0.0502(4) 0.7951(3) 0.72285(19) 0.0301(5) Uani 1.0 4 d . . . C14 C -0.0634(4) 0.6630(3) 0.7868(2) 0.0350(5) Uani 1.0 4 d . . . C15 C -0.1330(4) 0.6002(4) 0.7943(3) 0.0372(5) Uani 1.0 4 d . . . C16 C -0.1932(4) 0.6928(4) 0.7325(3) 0.0355(5) Uani 1.0 4 d . . . C17 C -0.3030(4) 0.5636(4) 0.7509(3) 0.0425(7) Uani 1.0 4 d . . . C18 C -0.0197(4) 0.9254(4) 0.9185(2) 0.0359(6) Uani 1.0 4 d . . . C19 C 0.2191(4) 1.0150(3) 0.76487(18) 0.0279(5) Uani 1.0 4 d . . . C20 C 0.3840(4) 0.9766(3) 0.7191(2) 0.0304(5) Uani 1.0 4 d . . . C21 C 0.4626(4) 0.9237(3) 0.7324(2) 0.0321(5) Uani 1.0 4 d . . . C22 C 0.3475(4) 0.9089(3) 0.79815(19) 0.0295(5) Uani 1.0 4 d . . . C23 C 0.5027(4) 0.8240(4) 0.8150(2) 0.0353(6) Uani 1.0 4 d . . . C24 C 0.3884(4) 0.7017(3) 0.69509(18) 0.0265(5) Uani 1.0 4 d . . . C25 C 0.3706(4) 0.6862(3) 0.57630(19) 0.0307(5) Uani 1.0 4 d . . . C26 C 0.0796(4) 0.8977(3) 0.52607(17) 0.0230(4) Uani 1.0 4 d . . . C27 C 0.0047(4) 0.8430(3) 0.50667(17) 0.0245(4) Uani 1.0 4 d . . . C28 C -0.0237(4) 0.8483(3) 0.45006(17) 0.0239(5) Uani 1.0 4 d . . . C29 C 0.0226(4) 0.9072(3) 0.41372(17) 0.0244(4) Uani 1.0 4 d . . . C30 C 0.0975(4) 0.9612(3) 0.43423(17) 0.0235(5) Uani 1.0 4 d . . . C31 C 0.1273(4) 0.9574(3) 0.49083(17) 0.0233(4) Uani 1.0 4 d . . . C32 C -0.0464(4) 0.7816(3) 0.54790(18) 0.0287(5) Uani 1.0 4 d . . . C33 C -0.0372(5) 0.6485(4) 0.4862(2) 0.0382(6) Uani 1.0 4 d . . . C34 C -0.1012(5) 0.5830(4) 0.4736(3) 0.0431(6) Uani 1.0 4 d . . . C35 C -0.1800(5) 0.6741(4) 0.5283(3) 0.0410(5) Uani 1.0 4 d . . . C36 C -0.2759(5) 0.5404(4) 0.4998(3) 0.0518(7) Uani 1.0 4 d . . . C37 C -0.0072(4) 0.9111(3) 0.35245(17) 0.0267(6) Uani 1.0 4 d . . . C38 C 0.2086(4) 1.0167(3) 0.51248(18) 0.0257(4) Uani 1.0 4 d . . . C39 C 0.3754(4) 0.9805(3) 0.5585(2) 0.0304(5) Uani 1.0 4 d . . . C40 C 0.4531(4) 0.9257(3) 0.5471(2) 0.0325(5) Uani 1.0 4 d . . . C41 C 0.3404(4) 0.9114(3) 0.4797(2) 0.0296(5) Uani 1.0 4 d . . . C42 C 0.4901(4) 0.8173(4) 0.4696(3) 0.0357(6) Uani 1.0 4 d . . . H2 H 0.2392 0.7952 0.7361 0.0279 Uiso 1.0 4 calc R . . H5 H 0.2243 0.7846 0.5374 0.0282 Uiso 1.0 4 calc R . . H9 H -0.0874 0.8284 0.8337 0.0361 Uiso 1.0 4 calc R . . H11 H 0.1315 1.0028 0.8656 0.0352 Uiso 1.0 4 calc R . . H13A H -0.0990 0.8303 0.7011 0.0362 Uiso 1.0 4 calc R . . H13B H 0.0006 0.7726 0.6961 0.0362 Uiso 1.0 4 calc R . . H14 H 0.0006 0.6664 0.8045 0.0420 Uiso 1.0 4 calc R . . H15 H -0.1276 0.5515 0.8188 0.0446 Uiso 1.0 4 calc R . . H16 H -0.2359 0.7204 0.7058 0.0426 Uiso 1.0 4 calc R . . H17A H -0.3630 0.6001 0.7474 0.0510 Uiso 1.0 4 calc R . . H17B H -0.3107 0.5241 0.7831 0.0510 Uiso 1.0 4 calc R . . H17C H -0.2943 0.5295 0.7162 0.0510 Uiso 1.0 4 calc R . . H18A H -0.0913 0.9110 0.9203 0.0431 Uiso 1.0 4 calc R . . H18B H -0.0095 0.9852 0.9318 0.0431 Uiso 1.0 4 calc R . . H18C H 0.0183 0.8852 0.9425 0.0431 Uiso 1.0 4 calc R . . H19A H 0.2018 1.0406 0.7278 0.0335 Uiso 1.0 4 calc R . . H19B H 0.2292 1.0633 0.7919 0.0335 Uiso 1.0 4 calc R . . H20 H 0.3795 1.0143 0.6875 0.0364 Uiso 1.0 4 calc R . . H21 H 0.5232 0.9170 0.7117 0.0386 Uiso 1.0 4 calc R . . H22 H 0.3133 0.8912 0.8314 0.0354 Uiso 1.0 4 calc R . . H23A H 0.5456 0.7904 0.7894 0.0424 Uiso 1.0 4 calc R . . H23B H 0.4611 0.7842 0.8373 0.0424 Uiso 1.0 4 calc R . . H23C H 0.5447 0.8588 0.8403 0.0424 Uiso 1.0 4 calc R . . H28 H -0.0753 0.8113 0.4361 0.0287 Uiso 1.0 4 calc R . . H30 H 0.1291 1.0014 0.4095 0.0281 Uiso 1.0 4 calc R . . H32A H 0.0031 0.7624 0.5766 0.0344 Uiso 1.0 4 calc R . . H32B H -0.1007 0.8132 0.5677 0.0344 Uiso 1.0 4 calc R . . H33 H 0.0305 0.6540 0.4739 0.0459 Uiso 1.0 4 calc R . . H34 H -0.0873 0.5344 0.4501 0.0517 Uiso 1.0 4 calc R . . H35 H -0.2310 0.7006 0.5504 0.0492 Uiso 1.0 4 calc R . . H36A H -0.3331 0.5699 0.4821 0.0621 Uiso 1.0 4 calc R . . H36B H -0.2933 0.5243 0.5386 0.0621 Uiso 1.0 4 calc R . . H36C H -0.2593 0.4880 0.4783 0.0621 Uiso 1.0 4 calc R . . H37A H 0.0045 0.9699 0.3379 0.0320 Uiso 1.0 4 calc R . . H37B H -0.0785 0.8964 0.3486 0.0320 Uiso 1.0 4 calc R . . H37C H 0.0332 0.8694 0.3309 0.0320 Uiso 1.0 4 calc R . . H38A H 0.2153 1.0672 0.4869 0.0308 Uiso 1.0 4 calc R . . H38B H 0.1897 1.0386 0.5503 0.0308 Uiso 1.0 4 calc R . . H39 H 0.3702 1.0184 0.5900 0.0364 Uiso 1.0 4 calc R . . H40 H 0.5125 0.9184 0.5688 0.0390 Uiso 1.0 4 calc R . . H41 H 0.3070 0.8929 0.4463 0.0356 Uiso 1.0 4 calc R . . H42A H 0.5435 0.8460 0.4481 0.0429 Uiso 1.0 4 calc R . . H42B H 0.4479 0.7832 0.4439 0.0429 Uiso 1.0 4 calc R . . H42C H 0.5201 0.7786 0.4979 0.0429 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 I1 0.02825(16) 0.03727(17) 0.03393(16) 0.00084(12) -0.00111(12) 0.00612(12) I2 0.0651(3) 0.02673(16) 0.02900(16) 0.00771(14) -0.00724(15) 0.00151(12) I3 0.02462(15) 0.04265(18) 0.03250(16) 0.00586(12) 0.00157(11) 0.00565(12) I4 0.02644(17) 0.0499(2) 0.0484(2) 0.00417(13) -0.00032(14) -0.02023(15) O1 0.0291(9) 0.0262(8) 0.0196(7) 0.0049(7) 0.0013(7) 0.0004(7) O2 0.0260(9) 0.0250(8) 0.0180(7) 0.0049(7) -0.0014(7) -0.0008(7) N1 0.0328(10) 0.0320(9) 0.0330(10) 0.0003(7) -0.0006(9) 0.0005(8) N2 0.0347(11) 0.0369(10) 0.0437(11) -0.0015(8) 0.0003(9) 0.0044(9) N3 0.0302(9) 0.0277(9) 0.0270(9) -0.0010(7) 0.0010(8) -0.0009(8) N4 0.0321(10) 0.0301(10) 0.0334(10) 0.0007(8) -0.0017(9) -0.0018(8) N5 0.0317(13) 0.0300(12) 0.0273(12) 0.0056(10) -0.0064(10) 0.0004(11) N6 0.0418(14) 0.0373(13) 0.0290(12) 0.0153(11) 0.0034(11) 0.0008(11) N7 0.0411(11) 0.0343(9) 0.0285(9) -0.0063(8) -0.0007(9) -0.0015(8) N8 0.0522(12) 0.0454(11) 0.0408(11) -0.0152(9) -0.0005(10) -0.0066(10) N9 0.0244(8) 0.0291(9) 0.0300(9) 0.0011(7) -0.0020(8) 0.0005(8) N10 0.0255(10) 0.0326(10) 0.0393(11) 0.0023(8) 0.0001(9) 0.0006(9) C1 0.0267(8) 0.0237(8) 0.0182(7) 0.0029(7) -0.0005(7) 0.0002(7) C2 0.0274(9) 0.0237(9) 0.0187(8) 0.0025(7) -0.0021(8) 0.0005(8) C3 0.0283(9) 0.0246(9) 0.0207(8) 0.0039(7) -0.0025(7) 0.0008(7) C4 0.0302(9) 0.0262(9) 0.0206(8) 0.0063(7) -0.0007(7) 0.0011(8) C5 0.0278(10) 0.0244(9) 0.0184(8) 0.0045(7) -0.0004(8) 0.0005(8) C6 0.0259(8) 0.0236(8) 0.0180(7) 0.0035(7) -0.0012(7) 0.0004(7) C7 0.0297(8) 0.0273(8) 0.0205(7) 0.0025(7) 0.0021(7) -0.0007(7) C8 0.0311(9) 0.0297(9) 0.0234(8) 0.0006(7) 0.0025(7) -0.0012(7) C9 0.0333(10) 0.0321(10) 0.0247(9) -0.0023(9) 0.0050(8) -0.0022(8) C10 0.0364(10) 0.0344(10) 0.0250(9) -0.0042(9) 0.0061(8) -0.0041(8) C11 0.0339(10) 0.0310(10) 0.0230(9) -0.0019(8) 0.0038(8) -0.0038(8) C12 0.0310(8) 0.0281(9) 0.0221(8) 0.0007(7) 0.0025(7) -0.0014(7) C13 0.0323(10) 0.0309(10) 0.0272(9) 0.0005(8) 0.0002(9) -0.0018(8) C14 0.0348(11) 0.0333(11) 0.0368(11) 0.0008(9) -0.0010(9) 0.0029(9) C15 0.0358(11) 0.0350(11) 0.0407(12) 0.0003(9) 0.0005(10) 0.0043(9) C16 0.0330(10) 0.0351(10) 0.0385(11) -0.0003(8) -0.0005(9) 0.0027(9) C17 0.0364(13) 0.0411(13) 0.0500(14) -0.0039(10) 0.0007(12) 0.0047(13) C18 0.0410(13) 0.0394(13) 0.0272(10) -0.0079(12) 0.0086(10) -0.0061(11) C19 0.0311(9) 0.0281(9) 0.0247(9) 0.0001(7) 0.0019(8) -0.0003(8) C20 0.0310(10) 0.0299(11) 0.0302(10) -0.0007(9) 0.0029(8) -0.0009(9) C21 0.0316(10) 0.0311(11) 0.0337(11) 0.0002(9) 0.0019(9) -0.0020(9) C22 0.0313(10) 0.0279(10) 0.0293(10) -0.0007(8) -0.0008(9) -0.0010(9) C23 0.0348(13) 0.0334(13) 0.0378(13) 0.0024(10) -0.0050(12) -0.0016(11) C24 0.0295(11) 0.0265(11) 0.0235(10) 0.0043(8) -0.0044(9) 0.0003(9) C25 0.0362(11) 0.0316(11) 0.0244(10) 0.0114(9) 0.0013(9) 0.0015(9) C26 0.0254(8) 0.0251(8) 0.0185(7) 0.0040(6) -0.0019(7) -0.0002(7) C27 0.0276(9) 0.0263(8) 0.0196(8) 0.0025(7) -0.0018(7) -0.0001(7) C28 0.0263(10) 0.0255(10) 0.0200(8) 0.0030(8) -0.0024(8) -0.0005(8) C29 0.0273(10) 0.0260(9) 0.0197(8) 0.0033(8) -0.0024(8) 0.0002(8) C30 0.0257(10) 0.0250(10) 0.0197(8) 0.0040(8) -0.0013(8) 0.0008(8) C31 0.0246(8) 0.0250(8) 0.0202(8) 0.0038(7) -0.0018(7) 0.0003(7) C32 0.0337(10) 0.0297(9) 0.0227(9) -0.0014(8) -0.0006(9) 0.0008(8) C33 0.0473(12) 0.0357(11) 0.0317(11) -0.0069(10) -0.0006(10) -0.0051(9) C34 0.0525(13) 0.0402(11) 0.0365(12) -0.0109(10) -0.0017(10) -0.0066(10) C35 0.0456(12) 0.0419(11) 0.0354(11) -0.0115(9) 0.0003(10) -0.0039(9) C36 0.0567(14) 0.0509(14) 0.0477(15) -0.0192(11) -0.0010(13) -0.0070(13) C37 0.0307(13) 0.0285(12) 0.0208(10) 0.0021(11) -0.0039(10) 0.0011(10) C38 0.0251(9) 0.0270(9) 0.0249(9) 0.0019(7) -0.0021(8) -0.0000(8) C39 0.0250(10) 0.0324(11) 0.0338(11) 0.0010(9) -0.0040(9) 0.0009(9) C40 0.0255(10) 0.0340(11) 0.0381(11) 0.0018(9) -0.0030(9) 0.0019(9) C41 0.0246(10) 0.0304(10) 0.0339(10) 0.0015(8) 0.0000(9) -0.0003(9) C42 0.0278(12) 0.0347(13) 0.0448(14) 0.0040(10) 0.0024(12) -0.0001(11) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 C1 1.366(5) yes . . O1 C7 1.409(5) yes . . O2 C6 1.369(5) yes . . O2 C26 1.402(5) yes . . N1 C13 1.468(6) yes . . N1 C14 1.378(7) yes . . N1 C16 1.335(7) yes . . N2 C15 1.380(7) yes . . N2 C16 1.326(7) yes . . N2 C17 1.483(7) yes . . N3 C19 1.472(6) yes . . N3 C20 1.357(6) yes . . N3 C22 1.338(6) yes . . N4 C21 1.375(7) yes . . N4 C22 1.325(7) yes . . N4 C23 1.472(7) yes . . N5 C24 1.146(6) yes . . N6 C25 1.143(7) yes . . N7 C32 1.459(6) yes . . N7 C33 1.370(7) yes . . N7 C35 1.323(8) yes . . N8 C34 1.350(8) yes . . N8 C35 1.330(8) yes . . N8 C36 1.474(8) yes . . N9 C38 1.484(6) yes . . N9 C39 1.367(6) yes . . N9 C41 1.336(6) yes . . N10 C40 1.378(7) yes . . N10 C41 1.325(6) yes . . N10 C42 1.462(7) yes . . C1 C2 1.375(6) yes . . C1 C6 1.409(6) yes . . C2 C3 1.403(6) yes . . C3 C4 1.397(6) yes . . C3 C24 1.441(7) yes . . C4 C5 1.397(6) yes . . C4 C25 1.439(7) yes . . C5 C6 1.388(6) yes . . C7 C8 1.382(7) yes . . C7 C12 1.398(6) yes . . C8 C9 1.392(7) yes . . C8 C13 1.516(7) yes . . C9 C10 1.387(7) yes . . C10 C11 1.382(7) yes . . C10 C18 1.510(7) yes . . C11 C12 1.392(6) yes . . C12 C19 1.501(7) yes . . C14 C15 1.351(8) yes . . C20 C21 1.362(7) yes . . C26 C27 1.383(6) yes . . C26 C31 1.393(6) yes . . C27 C28 1.395(6) yes . . C27 C32 1.519(6) yes . . C28 C29 1.393(6) yes . . C29 C30 1.385(6) yes . . C29 C37 1.505(6) yes . . C30 C31 1.399(6) yes . . C31 C38 1.504(6) yes . . C33 C34 1.352(8) yes . . C39 C40 1.360(7) yes . . C2 H2 0.950 no . . C5 H5 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C18 H18A 0.980 no . . C18 H18B 0.980 no . . C18 H18C 0.980 no . . C19 H19A 0.990 no . . C19 H19B 0.990 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . C28 H28 0.950 no . . C30 H30 0.950 no . . C32 H32A 0.990 no . . C32 H32B 0.990 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.980 no . . C37 H37B 0.980 no . . C37 H37C 0.980 no . . C38 H38A 0.990 no . . C38 H38B 0.990 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42A 0.980 no . . C42 H42B 0.980 no . . C42 H42C 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 C1 O1 C7 121.3(4) yes . . . C6 O2 C26 120.2(3) yes . . . C13 N1 C14 126.4(4) yes . . . C13 N1 C16 124.5(4) yes . . . C14 N1 C16 108.5(4) yes . . . C15 N2 C16 108.2(5) yes . . . C15 N2 C17 125.6(5) yes . . . C16 N2 C17 126.0(5) yes . . . C19 N3 C20 125.7(4) yes . . . C19 N3 C22 124.7(4) yes . . . C20 N3 C22 109.2(4) yes . . . C21 N4 C22 109.0(4) yes . . . C21 N4 C23 126.3(4) yes . . . C22 N4 C23 124.4(4) yes . . . C32 N7 C33 125.8(5) yes . . . C32 N7 C35 125.3(5) yes . . . C33 N7 C35 108.4(5) yes . . . C34 N8 C35 108.8(5) yes . . . C34 N8 C36 124.1(5) yes . . . C35 N8 C36 127.1(5) yes . . . C38 N9 C39 125.4(4) yes . . . C38 N9 C41 125.7(4) yes . . . C39 N9 C41 108.8(4) yes . . . C40 N10 C41 109.0(4) yes . . . C40 N10 C42 125.9(4) yes . . . C41 N10 C42 125.2(5) yes . . . O1 C1 C2 125.7(4) yes . . . O1 C1 C6 113.6(4) yes . . . C2 C1 C6 120.7(4) yes . . . C1 C2 C3 118.9(4) yes . . . C2 C3 C4 120.0(4) yes . . . C2 C3 C24 119.6(4) yes . . . C4 C3 C24 120.3(4) yes . . . C3 C4 C5 121.0(4) yes . . . C3 C4 C25 119.4(4) yes . . . C5 C4 C25 119.6(4) yes . . . C4 C5 C6 118.3(4) yes . . . O2 C6 C1 114.4(4) yes . . . O2 C6 C5 125.0(4) yes . . . C1 C6 C5 120.6(4) yes . . . O1 C7 C8 118.4(4) yes . . . O1 C7 C12 118.4(4) yes . . . C8 C7 C12 122.4(4) yes . . . C7 C8 C9 118.5(4) yes . . . C7 C8 C13 118.7(4) yes . . . C9 C8 C13 122.8(4) yes . . . C8 C9 C10 120.7(5) yes . . . C9 C10 C11 119.3(5) yes . . . C9 C10 C18 120.1(5) yes . . . C11 C10 C18 120.6(5) yes . . . C10 C11 C12 122.0(5) yes . . . C7 C12 C11 117.1(4) yes . . . C7 C12 C19 122.0(4) yes . . . C11 C12 C19 120.9(4) yes . . . N1 C13 C8 113.2(4) yes . . . N1 C14 C15 106.8(5) yes . . . N2 C15 C14 107.5(5) yes . . . N1 C16 N2 108.9(5) yes . . . N3 C19 C12 112.0(4) yes . . . N3 C20 C21 107.1(4) yes . . . N4 C21 C20 106.6(5) yes . . . N3 C22 N4 108.1(4) yes . . . N5 C24 C3 177.9(5) yes . . . N6 C25 C4 178.4(5) yes . . . O2 C26 C27 118.6(4) yes . . . O2 C26 C31 118.9(4) yes . . . C27 C26 C31 122.0(4) yes . . . C26 C27 C28 118.6(4) yes . . . C26 C27 C32 119.2(4) yes . . . C28 C27 C32 122.2(4) yes . . . C27 C28 C29 120.8(4) yes . . . C28 C29 C30 119.4(4) yes . . . C28 C29 C37 120.4(4) yes . . . C30 C29 C37 120.2(4) yes . . . C29 C30 C31 121.0(4) yes . . . C26 C31 C30 118.2(4) yes . . . C26 C31 C38 121.5(4) yes . . . C30 C31 C38 120.3(4) yes . . . N7 C32 C27 112.3(4) yes . . . N7 C33 C34 106.8(5) yes . . . N8 C34 C33 107.5(5) yes . . . N7 C35 N8 108.5(5) yes . . . N9 C38 C31 111.2(4) yes . . . N9 C39 C40 107.2(4) yes . . . N10 C40 C39 106.6(5) yes . . . N9 C41 N10 108.4(4) yes . . . C1 C2 H2 120.534 no . . . C3 C2 H2 120.516 no . . . C4 C5 H5 120.841 no . . . C6 C5 H5 120.851 no . . . C8 C9 H9 119.642 no . . . C10 C9 H9 119.637 no . . . C10 C11 H11 119.022 no . . . C12 C11 H11 119.025 no . . . N1 C13 H13A 108.935 no . . . N1 C13 H13B 108.939 no . . . C8 C13 H13A 108.941 no . . . C8 C13 H13B 108.945 no . . . H13A C13 H13B 107.744 no . . . N1 C14 H14 126.595 no . . . C15 C14 H14 126.591 no . . . N2 C15 H15 126.227 no . . . C14 C15 H15 126.238 no . . . N1 C16 H16 125.560 no . . . N2 C16 H16 125.536 no . . . N2 C17 H17A 109.464 no . . . N2 C17 H17B 109.474 no . . . N2 C17 H17C 109.469 no . . . H17A C17 H17B 109.467 no . . . H17A C17 H17C 109.472 no . . . H17B C17 H17C 109.481 no . . . C10 C18 H18A 109.481 no . . . C10 C18 H18B 109.472 no . . . C10 C18 H18C 109.476 no . . . H18A C18 H18B 109.468 no . . . H18A C18 H18C 109.466 no . . . H18B C18 H18C 109.464 no . . . N3 C19 H19A 109.211 no . . . N3 C19 H19B 109.214 no . . . C12 C19 H19A 109.215 no . . . C12 C19 H19B 109.211 no . . . H19A C19 H19B 107.895 no . . . N3 C20 H20 126.443 no . . . C21 C20 H20 126.459 no . . . N4 C21 H21 126.687 no . . . C20 C21 H21 126.674 no . . . N3 C22 H22 125.975 no . . . N4 C22 H22 125.960 no . . . N4 C23 H23A 109.470 no . . . N4 C23 H23B 109.472 no . . . N4 C23 H23C 109.470 no . . . H23A C23 H23B 109.475 no . . . H23A C23 H23C 109.472 no . . . H23B C23 H23C 109.469 no . . . C27 C28 H28 119.607 no . . . C29 C28 H28 119.585 no . . . C29 C30 H30 119.498 no . . . C31 C30 H30 119.507 no . . . N7 C32 H32A 109.139 no . . . N7 C32 H32B 109.135 no . . . C27 C32 H32A 109.135 no . . . C27 C32 H32B 109.132 no . . . H32A C32 H32B 107.870 no . . . N7 C33 H33 126.608 no . . . C34 C33 H33 126.612 no . . . N8 C34 H34 126.254 no . . . C33 C34 H34 126.262 no . . . N7 C35 H35 125.755 no . . . N8 C35 H35 125.725 no . . . N8 C36 H36A 109.465 no . . . N8 C36 H36B 109.470 no . . . N8 C36 H36C 109.466 no . . . H36A C36 H36B 109.481 no . . . H36A C36 H36C 109.471 no . . . H36B C36 H36C 109.475 no . . . C29 C37 H37A 109.477 no . . . C29 C37 H37B 109.480 no . . . C29 C37 H37C 109.473 no . . . H37A C37 H37B 109.474 no . . . H37A C37 H37C 109.466 no . . . H37B C37 H37C 109.457 no . . . N9 C38 H38A 109.384 no . . . N9 C38 H38B 109.384 no . . . C31 C38 H38A 109.381 no . . . C31 C38 H38B 109.397 no . . . H38A C38 H38B 108.003 no . . . N9 C39 H39 126.391 no . . . C40 C39 H39 126.402 no . . . N10 C40 H40 126.704 no . . . C39 C40 H40 126.703 no . . . N9 C41 H41 125.813 no . . . N10 C41 H41 125.796 no . . . N10 C42 H42A 109.466 no . . . N10 C42 H42B 109.463 no . . . N10 C42 H42C 109.459 no . . . H42A C42 H42B 109.482 no . . . H42A C42 H42C 109.481 no . . . H42B C42 H42C 109.476 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 C1 O1 C7 C8 -92.4(5) no . . . . C1 O1 C7 C12 97.7(5) no . . . . C7 O1 C1 C2 -15.7(6) no . . . . C7 O1 C1 C6 165.7(4) no . . . . C6 O2 C26 C27 90.3(5) no . . . . C6 O2 C26 C31 -97.4(4) no . . . . C26 O2 C6 C1 -172.5(3) no . . . . C26 O2 C6 C5 6.1(6) no . . . . C13 N1 C14 C15 -172.7(4) no . . . . C14 N1 C13 C8 -51.4(6) no . . . . C13 N1 C16 N2 172.6(4) no . . . . C16 N1 C13 C8 138.9(5) no . . . . C14 N1 C16 N2 1.4(6) no . . . . C16 N1 C14 C15 -1.7(5) no . . . . C15 N2 C16 N1 -0.5(6) no . . . . C16 N2 C15 C14 -0.5(6) no . . . . C17 N2 C15 C14 174.2(5) no . . . . C17 N2 C16 N1 -175.3(5) no . . . . C19 N3 C20 C21 174.4(4) no . . . . C20 N3 C19 C12 143.3(4) no . . . . C19 N3 C22 N4 -174.8(4) no . . . . C22 N3 C19 C12 -45.2(6) no . . . . C20 N3 C22 N4 -2.1(5) no . . . . C22 N3 C20 C21 1.8(5) no . . . . C21 N4 C22 N3 1.6(5) no . . . . C22 N4 C21 C20 -0.5(5) no . . . . C23 N4 C21 C20 -174.4(4) no . . . . C23 N4 C22 N3 175.7(4) no . . . . C32 N7 C33 C34 174.1(4) no . . . . C33 N7 C32 C27 55.4(6) no . . . . C32 N7 C35 N8 -173.4(4) no . . . . C35 N7 C32 C27 -133.0(5) no . . . . C33 N7 C35 N8 -0.5(6) no . . . . C35 N7 C33 C34 1.2(6) no . . . . C34 N8 C35 N7 -0.4(6) no . . . . C35 N8 C34 C33 1.2(6) no . . . . C36 N8 C34 C33 -176.6(5) no . . . . C36 N8 C35 N7 177.3(5) no . . . . C38 N9 C39 C40 178.6(4) no . . . . C39 N9 C38 C31 -140.9(4) no . . . . C38 N9 C41 N10 -178.1(4) no . . . . C41 N9 C38 C31 37.4(6) no . . . . C39 N9 C41 N10 0.5(5) no . . . . C41 N9 C39 C40 0.0(5) no . . . . C40 N10 C41 N9 -0.8(5) no . . . . C41 N10 C40 C39 0.8(5) no . . . . C42 N10 C40 C39 -179.7(4) no . . . . C42 N10 C41 N9 179.7(4) no . . . . O1 C1 C2 C3 -174.7(4) no . . . . O1 C1 C6 O2 -0.5(5) no . . . . O1 C1 C6 C5 -179.2(3) no . . . . C2 C1 C6 O2 -179.2(4) no . . . . C2 C1 C6 C5 2.1(6) no . . . . C6 C1 C2 C3 3.7(6) no . . . . C1 C2 C3 C4 -6.1(6) no . . . . C1 C2 C3 C24 171.3(4) no . . . . C2 C3 C4 C5 2.7(7) no . . . . C2 C3 C4 C25 -177.0(4) no . . . . C24 C3 C4 C5 -174.6(4) no . . . . C24 C3 C4 C25 5.7(6) no . . . . C3 C4 C5 C6 3.1(6) no . . . . C25 C4 C5 C6 -177.2(4) no . . . . C4 C5 C6 O2 175.9(4) no . . . . C4 C5 C6 C1 -5.5(6) no . . . . O1 C7 C8 C9 -169.5(4) no . . . . O1 C7 C8 C13 8.6(6) no . . . . O1 C7 C12 C11 169.9(4) no . . . . O1 C7 C12 C19 -7.6(6) no . . . . C8 C7 C12 C11 0.4(7) no . . . . C8 C7 C12 C19 -177.1(4) no . . . . C12 C7 C8 C9 -0.0(7) no . . . . C12 C7 C8 C13 178.1(4) no . . . . C7 C8 C9 C10 0.1(7) no . . . . C7 C8 C13 N1 154.8(4) no . . . . C9 C8 C13 N1 -27.2(6) no . . . . C13 C8 C9 C10 -177.9(4) no . . . . C8 C9 C10 C11 -0.6(7) no . . . . C8 C9 C10 C18 -179.4(4) no . . . . C9 C10 C11 C12 1.0(7) no . . . . C18 C10 C11 C12 179.8(4) no . . . . C10 C11 C12 C7 -0.9(7) no . . . . C10 C11 C12 C19 176.6(4) no . . . . C7 C12 C19 N3 -77.5(5) no . . . . C11 C12 C19 N3 105.2(5) no . . . . N1 C14 C15 N2 1.3(6) no . . . . N3 C20 C21 N4 -0.7(5) no . . . . O2 C26 C27 C28 171.9(3) no . . . . O2 C26 C27 C32 -5.9(6) no . . . . O2 C26 C31 C30 -172.0(3) no . . . . O2 C26 C31 C38 7.9(6) no . . . . C27 C26 C31 C30 0.0(6) no . . . . C27 C26 C31 C38 179.9(4) no . . . . C31 C26 C27 C28 -0.2(6) no . . . . C31 C26 C27 C32 -178.0(4) no . . . . C26 C27 C28 C29 0.3(6) no . . . . C26 C27 C32 N7 -155.0(4) no . . . . C28 C27 C32 N7 27.3(6) no . . . . C32 C27 C28 C29 178.0(4) no . . . . C27 C28 C29 C30 -0.2(6) no . . . . C27 C28 C29 C37 178.7(4) no . . . . C28 C29 C30 C31 0.0(6) no . . . . C37 C29 C30 C31 -178.9(4) no . . . . C29 C30 C31 C26 0.1(6) no . . . . C29 C30 C31 C38 -179.8(4) no . . . . C26 C31 C38 N9 80.0(5) no . . . . C30 C31 C38 N9 -100.2(5) no . . . . N7 C33 C34 N8 -1.5(6) no . . . . N9 C39 C40 N10 -0.5(5) 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 O2 2.521(4) no . . O1 N3 3.335(5) no . . O1 C13 2.787(6) no . . O1 C19 2.868(6) no . . O2 N9 3.370(5) no . . O2 C32 2.800(6) no . . O2 C38 2.862(5) no . . N1 C9 2.914(6) no . . N2 C13 3.576(7) no . . N3 C1 3.406(6) no . . N3 C2 3.156(6) no . . N3 C7 3.220(6) no . . N3 C11 3.435(6) no . . N3 C23 3.575(7) no . . N4 C2 3.574(6) no . . N4 C19 3.574(6) no . . N4 C24 3.510(6) no . . N5 C2 3.504(6) no . . N5 C4 3.499(6) no . . N5 C23 3.383(7) no . . N5 C25 3.540(6) no . . N6 C3 3.476(6) no . . N6 C5 3.501(6) no . . N6 C24 3.519(6) no . . N6 C42 3.459(7) no . . N7 C28 2.884(6) no . . N7 C36 3.586(8) no . . N8 C32 3.562(7) no . . N9 C5 3.291(6) no . . N9 C6 3.426(6) no . . N9 C26 3.228(6) no . . N9 C30 3.393(6) no . . N9 C42 3.573(7) no . . N10 C5 3.543(6) no . . N10 C38 3.596(6) no . . C1 C4 2.770(6) no . . C1 C8 3.265(6) no . . C1 C12 3.317(6) no . . C1 C13 3.345(7) no . . C1 C19 3.521(6) no . . C2 C5 2.819(6) no . . C2 C7 2.918(6) no . . C2 C12 3.560(6) no . . C2 C20 3.415(7) no . . C2 C22 3.301(6) no . . C3 C6 2.775(6) no . . C5 C26 2.873(6) no . . C5 C27 3.534(6) no . . C5 C31 3.565(6) no . . C5 C39 3.536(7) no . . C5 C41 3.314(7) no . . C6 C27 3.234(6) no . . C6 C31 3.301(6) no . . C6 C32 3.339(7) no . . C6 C38 3.503(6) no . . C7 C10 2.761(7) no . . C8 C11 2.774(7) no . . C8 C14 3.091(7) no . . C9 C12 2.797(7) no . . C9 C14 3.187(7) no . . C11 C22 3.568(7) no . . C12 C22 2.968(7) no . . C24 C25 2.834(7) no . . C26 C29 2.771(6) no . . C27 C30 2.788(6) no . . C27 C33 3.080(7) no . . C28 C31 2.789(6) no . . C28 C33 3.194(7) no . . C30 C41 3.491(7) no . . C31 C41 2.935(7) no . . C32 C34 3.598(7) no . . C33 C36 3.600(9) no . . I2 C22 3.502(5) no . 2_546 O1 C37 3.284(6) no . 3_576 O2 C29 3.372(5) no . 3_576 O2 C30 3.401(5) no . 3_576 O2 C37 3.486(6) no . 3_576 N5 C11 3.479(6) no . 2_546 N5 C12 3.419(6) no . 2_546 N5 C19 3.321(6) no . 2_546 N5 C37 3.454(6) no . 4_565 N6 C18 3.435(7) no . 4_564 N10 C40 3.502(7) no . 3_676 C11 N5 3.479(6) no . 2_556 C12 N5 3.419(6) no . 2_556 C15 C21 3.592(7) no . 2_546 C18 N6 3.435(7) no . 4_465 C19 N5 3.321(6) no . 2_556 C19 C24 3.346(7) no . 2_556 C21 C15 3.592(7) no . 2_556 C22 I2 3.502(5) no . 2_556 C24 C19 3.346(7) no . 2_546 C26 C29 3.589(6) no . 3_576 C26 C30 3.339(6) no . 3_576 C26 C31 3.564(6) no . 3_576 C27 C30 3.589(6) no . 3_576 C27 C31 3.537(6) no . 3_576 C27 C38 3.594(6) no . 3_576 C28 C31 3.576(6) no . 3_576 C28 C38 3.340(6) no . 3_576 C29 O2 3.372(5) no . 3_576 C29 C26 3.589(6) no . 3_576 C30 O2 3.401(5) no . 3_576 C30 C26 3.339(6) no . 3_576 C30 C27 3.589(6) no . 3_576 C31 C26 3.564(6) no . 3_576 C31 C27 3.537(6) no . 3_576 C31 C28 3.576(6) no . 3_576 C37 O1 3.284(6) no . 3_576 C37 O2 3.486(6) no . 3_576 C37 N5 3.454(6) no . 4_464 C38 C27 3.594(6) no . 3_576 C38 C28 3.340(6) no . 3_576 C40 N10 3.502(7) no . 3_676 C40 C40 3.428(7) no . 3_676 O1 H2 2.6713 no . . O1 H13A 2.9727 no . . O1 H13B 2.4749 no . . O1 H19A 2.5984 no . . O2 H5 2.6780 no . . O2 H13B 3.5537 no . . O2 H32A 2.4860 no . . O2 H32B 3.0072 no . . O2 H38B 2.5688 no . . N1 H9 2.6085 no . . N1 H15 3.1124 no . . N2 H14 3.1247 no . . N3 H2 2.8466 no . . N3 H11 3.5343 no . . N3 H21 3.1083 no . . N4 H2 3.1461 no . . N4 H20 3.1170 no . . N5 H2 3.4882 no . . N5 H23A 2.8087 no . . N5 H23B 3.3454 no . . N6 H5 3.4861 no . . N6 H42B 3.3977 no . . N6 H42C 2.7821 no . . N7 H28 2.5748 no . . N7 H34 3.1058 no . . N8 H33 3.0987 no . . N9 H5 3.1014 no . . N9 H30 3.4889 no . . N9 H40 3.1164 no . . N10 H5 3.2507 no . . N10 H39 3.1174 no . . C1 H5 3.2904 no . . C1 H13B 2.6523 no . . C1 H19A 3.3227 no . . C1 H32A 3.3705 no . . C2 H13B 3.2016 no . . C3 H5 3.2903 no . . C4 H2 3.2835 no . . C5 H32A 3.0574 no . . C6 H2 3.2800 no . . C6 H13B 3.2680 no . . C6 H32A 2.6509 no . . C6 H38B 3.2749 no . . C7 H2 2.6627 no . . C7 H9 3.2439 no . . C7 H11 3.2407 no . . C7 H13A 2.8906 no . . C7 H13B 2.5899 no . . C7 H19A 2.6959 no . . C7 H19B 3.3125 no . . C8 H2 3.3598 no . . C8 H14 3.0166 no . . C9 H11 3.2432 no . . C9 H13A 3.0205 no . . C9 H13B 3.2914 no . . C9 H14 3.0567 no . . C9 H18A 2.5944 no . . C9 H18B 3.2501 no . . C9 H18C 2.9711 no . . C11 H9 3.2464 no . . C11 H18A 3.2713 no . . C11 H18B 2.6274 no . . C11 H18C 2.9249 no . . C11 H19A 3.2098 no . . C11 H19B 2.5712 no . . C11 H22 3.0862 no . . C12 H2 3.1075 no . . C12 H22 2.8352 no . . C13 H9 2.7207 no . . C13 H14 2.8482 no . . C13 H16 2.7562 no . . C13 H32A 3.5738 no . . C14 H9 2.7927 no . . C14 H13A 3.3108 no . . C14 H13B 2.8618 no . . C14 H16 3.1190 no . . C15 H16 3.1111 no . . C15 H17A 3.2554 no . . C15 H17B 2.6520 no . . C15 H17C 3.0329 no . . C16 H9 3.4742 no . . C16 H13A 2.5691 no . . C16 H13B 2.9855 no . . C16 H14 3.1179 no . . C16 H15 3.1077 no . . C16 H17A 2.6951 no . . C16 H17B 3.2570 no . . C16 H17C 2.8730 no . . C17 H15 2.8410 no . . C17 H16 2.7839 no . . C18 H9 2.6583 no . . C18 H11 2.6530 no . . C19 H2 3.4561 no . . C19 H11 2.6633 no . . C19 H20 2.8159 no . . C19 H22 2.7702 no . . C20 H2 3.4126 no . . C20 H19A 2.6250 no . . C20 H19B 3.0000 no . . C20 H22 3.1127 no . . C20 H39 3.1316 no . . C21 H2 3.5711 no . . C21 H22 3.1161 no . . C21 H23A 2.6901 no . . C21 H23B 3.2817 no . . C21 H23C 2.9524 no . . C22 H2 2.6982 no . . C22 H11 3.5933 no . . C22 H19A 3.2606 no . . C22 H19B 2.8519 no . . C22 H20 3.1122 no . . C22 H21 3.1132 no . . C22 H23A 3.2115 no . . C22 H23B 2.6111 no . . C22 H23C 2.9117 no . . C23 H21 2.8473 no . . C23 H22 2.7518 no . . C24 H2 2.6381 no . . C24 H23A 3.3493 no . . C25 H5 2.6309 no . . C25 H42C 3.0720 no . . C26 H5 2.6081 no . . C26 H28 3.2474 no . . C26 H30 3.2557 no . . C26 H32A 2.6069 no . . C26 H32B 2.9032 no . . C26 H38A 3.3036 no . . C26 H38B 2.6769 no . . C26 H41 3.5700 no . . C27 H5 3.1423 no . . C27 H33 3.0269 no . . C28 H30 3.2554 no . . C28 H32A 3.2934 no . . C28 H32B 3.0192 no . . C28 H33 3.1247 no . . C28 H37A 3.2698 no . . C28 H37B 2.6166 no . . C28 H37C 2.9420 no . . C30 H28 3.2547 no . . C30 H37A 2.5977 no . . C30 H37B 3.2523 no . . C30 H37C 2.9513 no . . C30 H38A 2.5824 no . . C30 H38B 3.2371 no . . C30 H41 2.9928 no . . C31 H5 3.1518 no . . C31 H41 2.7965 no . . C32 H13B 3.5670 no . . C32 H28 2.7141 no . . C32 H33 2.8231 no . . C32 H35 2.7553 no . . C33 H28 2.8157 no . . C33 H32A 2.8174 no . . C33 H32B 3.2960 no . . C33 H35 3.1024 no . . C34 H35 3.0945 no . . C34 H36A 3.1003 no . . C34 H36B 3.1202 no . . C34 H36C 2.5645 no . . C35 H28 3.3418 no . . C35 H32A 3.0137 no . . C35 H32B 2.5602 no . . C35 H33 3.1003 no . . C35 H34 3.0943 no . . C35 H36A 2.8126 no . . C35 H36B 2.7636 no . . C35 H36C 3.2717 no . . C36 H34 2.7759 no . . C36 H35 2.8030 no . . C37 H28 2.6655 no . . C37 H30 2.6523 no . . C38 H30 2.6685 no . . C38 H39 2.8262 no . . C38 H41 2.7923 no . . C39 H20 3.0995 no . . C39 H38A 3.0322 no . . C39 H38B 2.6355 no . . C39 H41 3.1146 no . . C40 H41 3.1182 no . . C40 H42A 2.9082 no . . C40 H42B 3.2838 no . . C40 H42C 2.6965 no . . C41 H5 2.8393 no . . C41 H30 3.5459 no . . C41 H38A 2.9227 no . . C41 H38B 3.2640 no . . C41 H39 3.1132 no . . C41 H40 3.1157 no . . C41 H42A 2.9811 no . . C41 H42B 2.5800 no . . C41 H42C 3.1735 no . . C42 H40 2.8338 no . . C42 H41 2.7557 no . . H2 H13B 3.3319 no . . H2 H22 2.8705 no . . H5 H32A 3.1069 no . . H5 H33 3.5978 no . . H5 H41 2.9398 no . . H9 H13A 3.1451 no . . H9 H13B 3.5698 no . . H9 H14 2.8388 no . . H9 H18A 2.4126 no . . H9 H18B 3.5035 no . . H9 H18C 3.0618 no . . H11 H18A 3.5319 no . . H11 H18B 2.4618 no . . H11 H18C 2.9762 no . . H11 H19A 3.4465 no . . H11 H19B 2.3682 no . . H11 H22 3.0757 no . . H13A H16 2.4883 no . . H13A H32A 3.4121 no . . H13A H32B 3.1699 no . . H13B H14 3.0438 no . . H13B H16 3.2577 no . . H13B H32A 2.8356 no . . H13B H32B 3.3829 no . . H14 H15 2.4786 no . . H15 H17B 2.6147 no . . H15 H17C 3.3068 no . . H16 H17A 2.6937 no . . H16 H17C 3.0451 no . . H19A H20 2.5834 no . . H19B H20 3.2713 no . . H19B H22 3.0207 no . . H20 H21 2.4936 no . . H20 H39 2.3133 no . . H21 H23A 2.6955 no . . H21 H23C 3.1890 no . . H21 H40 3.3880 no . . H22 H23A 3.5995 no . . H22 H23B 2.5682 no . . H22 H23C 3.1269 no . . H28 H32A 3.5654 no . . H28 H32B 3.1361 no . . H28 H33 2.9381 no . . H28 H37A 3.5333 no . . H28 H37B 2.4507 no . . H28 H37C 3.0176 no . . H30 H37A 2.4191 no . . H30 H37B 3.5080 no . . H30 H37C 3.0340 no . . H30 H38A 2.3871 no . . H30 H38B 3.4784 no . . H30 H41 3.0236 no . . H32A H33 2.9705 no . . H32A H35 3.3147 no . . H32B H35 2.4834 no . . H33 H34 2.4801 no . . H34 H36A 3.4039 no . . H34 H36B 3.4577 no . . H34 H36C 2.4904 no . . H35 H36A 2.9155 no . . H35 H36B 2.8481 no . . H38A H39 3.2813 no . . H38A H41 3.0986 no . . H38B H39 2.5966 no . . H39 H40 2.4917 no . . H40 H42A 3.0969 no . . H40 H42C 2.7302 no . . H41 H42A 3.2304 no . . H41 H42B 2.5232 no . . H41 H42C 3.5517 no . . I1 H2 3.3066 no . . I1 H14 3.1682 no . . I1 H19A 3.4142 no . 2_546 I1 H20 3.3121 no . 2_546 I1 H22 3.2982 no . . I1 H23B 3.5846 no . . I1 H28 3.3379 no . 4_565 I1 H37B 3.1542 no . 4_565 I1 H38B 3.5048 no . 2_546 I1 H39 3.2270 no . 2_546 I1 H42A 3.1514 no . 4_465 I2 H13B 3.1146 no . . I2 H19B 3.3420 no . 2_546 I2 H32A 3.0190 no . . I2 H34 2.9407 no . 3_566 I3 H13A 3.2593 no . . I3 H15 3.2077 no . 2_456 I3 H16 3.0420 no . . I3 H17B 3.5138 no . 2_456 I3 H21 3.1150 no . 1_455 I3 H30 3.2022 no . 3_576 I3 H32B 3.1838 no . . I3 H35 3.3271 no . . I3 H38A 3.1540 no . 3_576 I3 H40 2.9401 no . 1_455 I4 H5 3.1656 no . . I4 H9 3.1925 no . 4_564 I4 H18A 3.1897 no . 4_564 I4 H23C 3.1495 no . 4_464 I4 H33 3.1521 no . . I4 H41 2.9959 no . . I4 H42B 3.2312 no . . O1 H37A 2.5162 no . 3_576 O1 H37B 3.2147 no . 3_576 O2 H30 3.3971 no . 3_576 O2 H37A 3.0475 no . 3_576 O2 H37B 3.5154 no . 3_576 N5 H11 3.4145 no . 2_546 N5 H17A 2.7428 no . 1_655 N5 H19A 3.1337 no . 2_546 N5 H19B 2.9326 no . 2_546 N5 H37B 3.2841 no . 4_565 N5 H37C 2.9361 no . 4_565 N6 H11 2.9718 no . 2_546 N6 H18A 3.2611 no . 4_564 N6 H18B 2.6750 no . 2_546 N6 H18B 3.5829 no . 4_564 N6 H18C 2.9312 no . 4_564 N6 H36A 3.5769 no . 3_566 N6 H36C 3.0707 no . 3_566 N9 H40 3.5750 no . 3_676 N9 H42A 3.5571 no . 3_676 N10 H40 3.5250 no . 3_676 C3 H19B 3.0249 no . 2_546 C7 H37A 3.0700 no . 3_576 C9 H17C 3.5811 no . 2_456 C10 H36A 3.5555 no . 4_565 C11 H36A 3.5320 no . 4_565 C14 H20 3.4040 no . 2_546 C15 H21 3.1760 no . 2_546 C17 H37A 3.3313 no . 4_465 C17 H37C 3.0687 no . 4_465 C18 H36A 2.9049 no . 4_565 C18 H36B 3.0897 no . 2_456 C18 H42B 3.2913 no . 4_465 C19 H37B 3.5464 no . 3_576 C20 H14 3.3447 no . 2_556 C20 H15 3.5574 no . 2_556 C21 H15 3.1874 no . 2_556 C23 H37C 3.0244 no . 4_565 C24 H11 3.3892 no . 2_546 C24 H19A 3.3049 no . 2_546 C24 H19B 2.6602 no . 2_546 C25 H11 3.1384 no . 2_546 C25 H36C 3.3215 no . 3_566 C26 H30 3.5301 no . 3_576 C27 H30 3.5843 no . 3_576 C27 H38A 3.2404 no . 3_576 C27 H38B 3.4385 no . 3_576 C28 H23B 3.3658 no . 4_464 C28 H38A 3.2284 no . 3_576 C28 H38B 2.8111 no . 3_576 C29 H23B 3.5497 no . 4_464 C29 H38B 3.0675 no . 3_576 C30 H32B 3.4691 no . 3_576 C32 H38A 3.3356 no . 3_576 C33 H34 3.5957 no . 3_566 C34 H22 3.5745 no . 4_464 C34 H34 3.5803 no . 3_566 C36 H11 3.4732 no . 4_464 C36 H18A 3.2680 no . 2_446 C36 H18B 3.3943 no . 2_446 C36 H18B 3.5231 no . 4_464 C36 H18C 3.2630 no . 4_464 C37 H17A 3.1482 no . 4_564 C37 H17B 3.2466 no . 4_564 C37 H19A 3.2961 no . 3_576 C37 H23A 3.5101 no . 4_464 C37 H23B 3.0518 no . 4_464 C37 H38B 3.4385 no . 3_576 C38 H28 3.4099 no . 3_576 C38 H32B 3.5361 no . 3_576 C39 H42A 2.8824 no . 3_676 C40 H42A 3.5119 no . 3_676 C41 H40 3.4631 no . 3_676 C42 H18C 3.2005 no . 4_564 C42 H39 3.4401 no . 3_676 H2 I1 3.3066 no . . H5 I4 3.1656 no . . H9 I4 3.1925 no . 4_465 H9 H42B 3.1580 no . 4_465 H11 N5 3.4145 no . 2_556 H11 N6 2.9718 no . 2_556 H11 C24 3.3892 no . 2_556 H11 C25 3.1384 no . 2_556 H11 C36 3.4732 no . 4_565 H11 H36A 3.0147 no . 4_565 H11 H36C 3.0415 no . 4_565 H13A I3 3.2593 no . . H13A H17B 3.2347 no . 2_456 H13A H37A 3.4457 no . 3_576 H13B I2 3.1146 no . . H14 I1 3.1682 no . . H14 C20 3.3447 no . 2_546 H14 H20 2.8369 no . 2_546 H14 H42A 3.4532 no . 4_465 H14 H42B 3.4639 no . 4_465 H15 I3 3.2077 no . 2_446 H15 C20 3.5574 no . 2_546 H15 C21 3.1874 no . 2_546 H15 H20 3.3545 no . 2_546 H15 H21 2.5944 no . 2_546 H15 H41 3.2578 no . 4_465 H16 I3 3.0420 no . . H17A N5 2.7428 no . 1_455 H17A C37 3.1482 no . 4_465 H17A H23A 3.3213 no . 1_455 H17A H37A 2.9790 no . 4_465 H17A H37C 2.4581 no . 4_465 H17B I3 3.5138 no . 2_446 H17B C37 3.2466 no . 4_465 H17B H13A 3.2347 no . 2_446 H17B H30 3.1260 no . 4_465 H17B H37A 2.7849 no . 4_465 H17B H37C 2.8780 no . 4_465 H17C C9 3.5811 no . 2_446 H18A I4 3.1897 no . 4_465 H18A N6 3.2611 no . 4_465 H18A C36 3.2680 no . 2_456 H18A H36A 3.5122 no . 2_456 H18A H36B 2.5195 no . 2_456 H18A H36C 3.3384 no . 2_456 H18A H42B 3.0807 no . 4_465 H18B N6 2.6750 no . 2_556 H18B N6 3.5829 no . 4_465 H18B C36 3.3943 no . 2_456 H18B C36 3.5231 no . 4_565 H18B H18B 3.2741 no . 3_577 H18B H18C 3.5860 no . 3_577 H18B H36A 3.2027 no . 2_456 H18B H36A 2.7651 no . 4_565 H18B H36B 2.7838 no . 2_456 H18B H36C 3.5311 no . 4_565 H18C N6 2.9312 no . 4_465 H18C C36 3.2630 no . 4_565 H18C C42 3.2005 no . 4_465 H18C H18B 3.5860 no . 3_577 H18C H36A 2.2946 no . 4_565 H18C H42A 3.5724 no . 4_465 H18C H42B 2.7535 no . 4_465 H18C H42C 2.8400 no . 4_465 H19A I1 3.4142 no . 2_556 H19A N5 3.1337 no . 2_556 H19A C24 3.3049 no . 2_556 H19A C37 3.2961 no . 3_576 H19A H37A 3.1583 no . 3_576 H19A H37B 2.6270 no . 3_576 H19B I2 3.3420 no . 2_556 H19B N5 2.9326 no . 2_556 H19B C3 3.0249 no . 2_556 H19B C24 2.6602 no . 2_556 H20 I1 3.3121 no . 2_556 H20 C14 3.4040 no . 2_556 H20 H14 2.8369 no . 2_556 H20 H15 3.3545 no . 2_556 H21 I3 3.1150 no . 1_655 H21 C15 3.1760 no . 2_556 H21 H15 2.5944 no . 2_556 H22 I1 3.2982 no . . H22 C34 3.5745 no . 4_565 H22 H34 3.3082 no . 4_565 H23A C37 3.5101 no . 4_565 H23A H17A 3.3213 no . 1_655 H23A H37B 3.5986 no . 4_565 H23A H37C 2.6514 no . 4_565 H23B I1 3.5846 no . . H23B C28 3.3658 no . 4_565 H23B C29 3.5497 no . 4_565 H23B C37 3.0518 no . 4_565 H23B H28 2.8069 no . 4_565 H23B H33 3.4975 no . 4_565 H23B H37B 2.8379 no . 4_565 H23B H37C 2.5526 no . 4_565 H23C I4 3.1495 no . 4_565 H23C H33 3.1769 no . 4_565 H23C H34 3.5418 no . 4_565 H23C H37C 3.5189 no . 4_565 H28 I1 3.3379 no . 4_464 H28 C38 3.4099 no . 3_576 H28 H23B 2.8069 no . 4_464 H28 H38A 3.2076 no . 3_576 H28 H38B 2.7829 no . 3_576 H30 I3 3.2022 no . 3_576 H30 O2 3.3971 no . 3_576 H30 C26 3.5301 no . 3_576 H30 C27 3.5843 no . 3_576 H30 H17B 3.1260 no . 4_564 H30 H32B 2.9258 no . 3_576 H32A I2 3.0190 no . . H32B I3 3.1838 no . . H32B C30 3.4691 no . 3_576 H32B C38 3.5361 no . 3_576 H32B H30 2.9258 no . 3_576 H32B H38A 2.7147 no . 3_576 H33 I4 3.1521 no . . H33 H23B 3.4975 no . 4_464 H33 H23C 3.1769 no . 4_464 H33 H34 3.4932 no . 3_566 H34 I2 2.9407 no . 3_566 H34 C33 3.5957 no . 3_566 H34 C34 3.5803 no . 3_566 H34 H22 3.3082 no . 4_464 H34 H23C 3.5418 no . 4_464 H34 H33 3.4932 no . 3_566 H34 H34 3.4793 no . 3_566 H35 I3 3.3271 no . . H36A N6 3.5769 no . 3_566 H36A C10 3.5555 no . 4_464 H36A C11 3.5320 no . 4_464 H36A C18 2.9049 no . 4_464 H36A H11 3.0147 no . 4_464 H36A H18A 3.5122 no . 2_446 H36A H18B 3.2027 no . 2_446 H36A H18B 2.7651 no . 4_464 H36A H18C 2.2946 no . 4_464 H36B C18 3.0897 no . 2_446 H36B H18A 2.5195 no . 2_446 H36B H18B 2.7838 no . 2_446 H36C N6 3.0707 no . 3_566 H36C C25 3.3215 no . 3_566 H36C H11 3.0415 no . 4_464 H36C H18A 3.3384 no . 2_446 H36C H18B 3.5311 no . 4_464 H37A O1 2.5162 no . 3_576 H37A O2 3.0475 no . 3_576 H37A C7 3.0700 no . 3_576 H37A C17 3.3313 no . 4_564 H37A H13A 3.4457 no . 3_576 H37A H17A 2.9790 no . 4_564 H37A H17B 2.7849 no . 4_564 H37A H19A 3.1583 no . 3_576 H37B I1 3.1542 no . 4_464 H37B O1 3.2147 no . 3_576 H37B O2 3.5154 no . 3_576 H37B N5 3.2841 no . 4_464 H37B C19 3.5464 no . 3_576 H37B H19A 2.6270 no . 3_576 H37B H23A 3.5986 no . 4_464 H37B H23B 2.8379 no . 4_464 H37B H38B 2.9885 no . 3_576 H37C N5 2.9361 no . 4_464 H37C C17 3.0687 no . 4_564 H37C C23 3.0244 no . 4_464 H37C H17A 2.4581 no . 4_564 H37C H17B 2.8780 no . 4_564 H37C H23A 2.6514 no . 4_464 H37C H23B 2.5526 no . 4_464 H37C H23C 3.5189 no . 4_464 H38A I3 3.1540 no . 3_576 H38A C27 3.2404 no . 3_576 H38A C28 3.2284 no . 3_576 H38A C32 3.3356 no . 3_576 H38A H28 3.2076 no . 3_576 H38A H32B 2.7147 no . 3_576 H38B I1 3.5048 no . 2_556 H38B C27 3.4385 no . 3_576 H38B C28 2.8111 no . 3_576 H38B C29 3.0675 no . 3_576 H38B C37 3.4385 no . 3_576 H38B H28 2.7829 no . 3_576 H38B H37B 2.9885 no . 3_576 H39 I1 3.2270 no . 2_556 H39 C42 3.4401 no . 3_676 H39 H42A 2.5455 no . 3_676 H40 I3 2.9401 no . 1_655 H40 N9 3.5750 no . 3_676 H40 N10 3.5250 no . 3_676 H40 C41 3.4631 no . 3_676 H41 I4 2.9959 no . . H41 H15 3.2578 no . 4_564 H42A I1 3.1514 no . 4_564 H42A N9 3.5571 no . 3_676 H42A C39 2.8824 no . 3_676 H42A C40 3.5119 no . 3_676 H42A H14 3.4532 no . 4_564 H42A H18C 3.5724 no . 4_564 H42A H39 2.5455 no . 3_676 H42B I4 3.2312 no . . H42B C18 3.2913 no . 4_564 H42B H9 3.1580 no . 4_564 H42B H14 3.4639 no . 4_564 H42B H18A 3.0807 no . 4_564 H42B H18C 2.7535 no . 4_564 H42C H18C 2.8400 no . 4_564 #============================================================================== #============================================================================== # 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 938010'