# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A # 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___SQM1a _database_code_depnum_ccdc_archive 'CCDC 901550' #TrackingRef '13982_web_deposit_cif_file_0_TakeshiMaeda_1347714261.X-ray_data_SQM1a.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C39 H40 N4 O6 ' _chemical_formula_moiety 'C39 H40 N4 O6 ' _chemical_formula_weight 660.77 _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 10.684(8) _cell_length_b 13.943(9) _cell_length_c 15.095(11) _cell_angle_alpha 105.332(9) _cell_angle_beta 110.321(6) _cell_angle_gamma 93.504(11) _cell_volume 2004(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3108 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 30.6 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 700.00 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.989 _exptl_absorpt_correction_T_max 0.994 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 18394 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 31.06 _diffrn_measured_fraction_theta_max 0.839 _diffrn_reflns_theta_full 31.06 _diffrn_measured_fraction_theta_full 0.839 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 20 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 1.5 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10774 _reflns_number_gt 2734 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1127 _refine_ls_wR_factor_ref 0.0980 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3587 _refine_ls_number_parameters 480 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 13.0447 -5.7849 7.6257 ; _refine_ls_shift/su_max 0.0004 _refine_diff_density_max 0.92 _refine_diff_density_min -0.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; 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 O(1) O 0.5901(5) -0.0157(2) 0.2189(3) 0.0735(16) Uani 1.00 1 d . . . O(2) O 0.9361(5) 0.5561(3) 0.0819(3) 0.0730(16) Uani 1.00 1 d . . . O(3) O 0.9373(5) 0.3922(3) 0.0237(3) 0.0728(16) Uani 1.00 1 d . . . O(4) O 0.2725(6) -0.7215(3) 0.0305(4) 0.094(2) Uani 1.00 1 d . . . O(5) O 0.4059(6) -0.6353(3) -0.0149(4) 0.091(2) Uani 1.00 1 d . . . O(6) O 0.7426(7) 0.8883(4) 0.1132(5) 0.137(2) Uani 1.00 1 d . . . N(1) N 0.4284(8) 0.3149(4) 0.5240(5) 0.097(2) Uani 1.00 1 d . . . N(2) N 0.2511(8) 0.0182(5) 0.4991(5) 0.112(3) Uani 1.00 1 d . . . N(3) N 0.6238(5) 0.3750(3) 0.3025(3) 0.0542(16) Uani 1.00 1 d . . . N(4) N 0.3111(6) -0.2785(3) 0.2981(3) 0.0598(17) Uani 1.00 1 d . . . C(1) C 0.5335(7) 0.0213(4) 0.2737(4) 0.057(2) Uani 1.00 1 d . . . C(2) C 0.5220(6) 0.1242(4) 0.3246(4) 0.054(2) Uani 1.00 1 d . . . C(3) C 0.4470(6) 0.0833(4) 0.3720(4) 0.0506(19) Uani 1.00 1 d . . . C(4) C 0.4481(6) -0.0199(4) 0.3210(4) 0.054(2) Uani 1.00 1 d . . . C(5) C 0.3918(7) 0.1242(4) 0.4410(5) 0.061(2) Uani 1.00 1 d . . . C(6) C 0.4117(8) 0.2311(5) 0.4865(5) 0.071(2) Uani 1.00 1 d . . . C(7) C 0.3137(8) 0.0652(5) 0.4730(5) 0.076(2) Uani 1.00 1 d . . . C(8) C 0.5526(7) 0.2251(4) 0.3304(4) 0.059(2) Uani 1.00 1 d . . . C(9) C 0.6155(6) 0.2728(4) 0.2846(4) 0.0503(19) Uani 1.00 1 d . . . C(10) C 0.6862(7) 0.2327(4) 0.2140(4) 0.0494(19) Uani 1.00 1 d . . . C(11) C 0.5836(8) 0.1606(4) 0.1153(4) 0.069(2) Uani 1.00 1 d . . . C(12) C 0.8045(8) 0.1843(4) 0.2613(5) 0.071(2) Uani 1.00 1 d . . . C(13) C 0.7330(6) 0.3292(4) 0.1970(4) 0.0505(19) Uani 1.00 1 d . . . C(14) C 0.6923(6) 0.4088(4) 0.2498(4) 0.0465(18) Uani 1.00 1 d . . . C(15) C 0.7156(6) 0.5064(4) 0.2464(4) 0.057(2) Uani 1.00 1 d . . . C(16) C 0.7840(6) 0.5215(4) 0.1885(4) 0.057(2) Uani 1.00 1 d . . . C(17) C 0.8297(7) 0.4437(4) 0.1366(4) 0.056(2) Uani 1.00 1 d . . . C(18) C 0.8045(6) 0.3461(4) 0.1417(4) 0.054(2) Uani 1.00 1 d . . . C(19) C 0.9057(6) 0.4660(4) 0.0778(4) 0.055(2) Uani 1.00 1 d . . . C(20) C 0.5773(7) 0.4417(4) 0.3721(4) 0.056(2) Uani 1.00 1 d . . . C(21) C 0.6764(7) 0.4705(4) 0.4774(5) 0.064(2) Uani 1.00 1 d . . . C(22) C 0.8081(8) 0.5312(6) 0.4958(5) 0.080(2) Uani 1.00 1 d . . . C(23) C 0.9020(10) 0.5659(7) 0.6042(6) 0.118(4) Uani 1.00 1 d . . . C(24) C 0.3866(6) -0.1063(4) 0.3252(4) 0.0533(19) Uani 1.00 1 d . . . C(25) C 0.3791(6) -0.2075(4) 0.2785(4) 0.0502(19) Uani 1.00 1 d . . . C(26) C 0.4364(7) -0.2569(4) 0.2023(4) 0.0498(19) Uani 1.00 1 d . . . C(27) C 0.3805(7) -0.2246(4) 0.1096(4) 0.064(2) Uani 1.00 1 d . . . C(28) C 0.5891(7) -0.2366(4) 0.2499(5) 0.065(2) Uani 1.00 1 d . . . C(29) C 0.3852(6) -0.3669(4) 0.1814(4) 0.0447(17) Uani 1.00 1 d . . . C(30) C 0.3093(6) -0.3765(4) 0.2376(4) 0.0521(19) Uani 1.00 1 d . . . C(31) C 0.2496(7) -0.4676(4) 0.2357(4) 0.061(2) Uani 1.00 1 d . . . C(32) C 0.2632(7) -0.5527(4) 0.1696(4) 0.057(2) Uani 1.00 1 d . . . C(33) C 0.3346(7) -0.5460(4) 0.1102(4) 0.0540(19) Uani 1.00 1 d . . . C(34) C 0.3963(6) -0.4526(4) 0.1168(4) 0.053(2) Uani 1.00 1 d . . . C(35) C 0.3414(7) -0.6361(4) 0.0350(5) 0.062(2) Uani 1.00 1 d . . . C(36) C 0.2493(9) -0.2618(5) 0.3717(5) 0.080(2) Uani 1.00 1 d . . . C(37) C 0.1110(11) -0.2462(7) 0.3366(8) 0.123(4) Uani 1.00 1 d . . . C(38) C 0.0597(17) -0.2336(10) 0.4260(13) 0.218(8) Uani 1.00 1 d . . . C(39) C -0.0532(19) -0.2172(15) 0.4207(14) 0.269(10) Uani 1.00 1 d . . . H(1) H 0.5249 0.2703 0.3764 0.073 Uiso 1.00 1 c R . . H(2) H 0.5789 0.0938 0.1196 0.086 Uiso 1.00 1 c R . . H(3) H 0.6111 0.1632 0.0624 0.086 Uiso 1.00 1 c R . . H(4) H 0.4970 0.1800 0.1034 0.086 Uiso 1.00 1 c R . . H(5) H 0.8843 0.2338 0.2941 0.097 Uiso 1.00 1 c R . . H(6) H 0.8165 0.1319 0.2115 0.097 Uiso 1.00 1 c R . . H(7) H 0.7869 0.1570 0.3080 0.097 Uiso 1.00 1 c R . . H(8) H 0.6838 0.5598 0.2818 0.073 Uiso 1.00 1 c R . . H(9) H 0.8019 0.5874 0.1844 0.071 Uiso 1.00 1 c R . . H(10) H 0.8367 0.2923 0.1071 0.069 Uiso 1.00 1 c R . . H(11) H 0.5642 0.5017 0.3540 0.073 Uiso 1.00 1 c R . . H(12) H 0.4935 0.4089 0.3671 0.073 Uiso 1.00 1 c R . . H(13) H 0.6369 0.5088 0.5195 0.080 Uiso 1.00 1 c R . . H(14) H 0.6948 0.4104 0.4940 0.080 Uiso 1.00 1 c R . . H(15) H 0.8514 0.4914 0.4576 0.101 Uiso 1.00 1 c R . . H(16) H 0.7896 0.5892 0.4749 0.101 Uiso 1.00 1 c R . . H(17) H 0.8856 0.6292 0.6369 0.139 Uiso 1.00 1 c R . . H(18) H 0.9937 0.5719 0.6098 0.139 Uiso 1.00 1 c R . . H(19) H 0.8847 0.5171 0.6340 0.139 Uiso 1.00 1 c R . . H(20) H 0.3370 -0.0948 0.3674 0.068 Uiso 1.00 1 c R . . H(21) H 0.3000 -0.2700 0.0644 0.084 Uiso 1.00 1 c R . . H(22) H 0.4451 -0.2252 0.0794 0.084 Uiso 1.00 1 c R . . H(23) H 0.3604 -0.1584 0.1271 0.084 Uiso 1.00 1 c R . . H(24) H 0.6227 -0.1762 0.2418 0.083 Uiso 1.00 1 c R . . H(25) H 0.6239 -0.2912 0.2189 0.083 Uiso 1.00 1 c R . . H(26) H 0.6169 -0.2297 0.3186 0.083 Uiso 1.00 1 c R . . H(27) H 0.2015 -0.4711 0.2775 0.077 Uiso 1.00 1 c R . . H(28) H 0.2223 -0.6171 0.1654 0.070 Uiso 1.00 1 c R . . H(29) H 0.4460 -0.4479 0.0763 0.068 Uiso 1.00 1 c R . . H(30) H 0.2517 -0.3186 0.3953 0.106 Uiso 1.00 1 c R . . H(31) H 0.3010 -0.2035 0.4250 0.106 Uiso 1.00 1 c R . . H(32) H 0.1047 -0.1858 0.3186 0.150 Uiso 1.00 1 c R . . H(33) H 0.0559 -0.3016 0.2812 0.150 Uiso 1.00 1 c R . . H(34) H 0.0624 -0.2967 0.4389 0.274 Uiso 1.00 1 c R . . H(35) H 0.1241 -0.1828 0.4815 0.274 Uiso 1.00 1 c R . . H(36) H -0.0469 -0.1460 0.4422 0.317 Uiso 1.00 1 c R . . H(37) H -0.0904 -0.2462 0.4583 0.317 Uiso 1.00 1 c R . . H(38) H -0.1101 -0.2430 0.3524 0.317 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.123(4) 0.042(2) 0.083(3) 0.008(2) 0.078(3) 0.012(2) O(2) 0.099(3) 0.065(2) 0.072(3) -0.003(2) 0.049(3) 0.028(2) O(3) 0.096(3) 0.064(2) 0.070(3) -0.003(2) 0.052(3) 0.014(2) O(4) 0.131(4) 0.041(2) 0.125(4) -0.003(2) 0.083(4) 0.006(2) O(5) 0.127(4) 0.055(2) 0.110(4) 0.002(2) 0.085(4) 0.004(2) O(6) 0.187(7) 0.071(3) 0.175(6) -0.000(3) 0.137(6) -0.017(3) N(1) 0.151(7) 0.047(3) 0.109(5) 0.010(3) 0.084(5) 0.005(3) N(2) 0.159(7) 0.076(4) 0.134(6) -0.008(4) 0.115(6) 0.013(4) N(3) 0.081(4) 0.035(2) 0.061(3) 0.004(2) 0.046(3) 0.013(2) N(4) 0.095(4) 0.039(2) 0.061(3) 0.003(2) 0.052(3) 0.011(2) C(1) 0.087(5) 0.042(3) 0.053(4) 0.004(3) 0.044(4) 0.009(2) C(2) 0.071(4) 0.042(3) 0.059(4) -0.001(3) 0.043(3) 0.010(2) C(3) 0.067(4) 0.040(3) 0.051(3) 0.004(3) 0.033(3) 0.010(2) C(4) 0.072(4) 0.041(3) 0.057(4) 0.006(3) 0.039(3) 0.009(2) C(5) 0.086(5) 0.038(3) 0.068(4) -0.001(3) 0.049(4) 0.006(3) C(6) 0.109(6) 0.051(4) 0.073(4) -0.002(3) 0.069(4) 0.007(3) C(7) 0.109(6) 0.051(3) 0.083(5) 0.002(4) 0.070(5) 0.001(3) C(8) 0.080(5) 0.036(3) 0.067(4) -0.003(3) 0.048(4) 0.004(2) C(9) 0.074(4) 0.038(3) 0.047(3) 0.004(2) 0.032(3) 0.015(2) C(10) 0.077(4) 0.034(2) 0.046(3) 0.003(3) 0.036(3) 0.010(2) C(11) 0.100(6) 0.050(3) 0.063(4) -0.005(3) 0.048(4) 0.008(3) C(12) 0.102(6) 0.054(3) 0.087(5) 0.016(4) 0.061(4) 0.033(3) C(13) 0.066(4) 0.042(3) 0.050(3) 0.000(3) 0.032(3) 0.012(2) C(14) 0.056(4) 0.043(3) 0.048(3) 0.004(2) 0.026(3) 0.017(2) C(15) 0.077(4) 0.041(3) 0.065(4) 0.006(3) 0.043(3) 0.016(3) C(16) 0.071(4) 0.050(3) 0.056(4) 0.004(3) 0.025(3) 0.028(3) C(17) 0.079(5) 0.055(3) 0.043(3) 0.002(3) 0.031(3) 0.021(2) C(18) 0.066(4) 0.053(3) 0.054(3) 0.002(3) 0.037(3) 0.016(3) C(19) 0.064(4) 0.055(3) 0.048(3) -0.003(3) 0.023(3) 0.020(3) C(20) 0.076(5) 0.043(3) 0.064(4) 0.012(3) 0.046(4) 0.016(3) C(21) 0.085(5) 0.050(3) 0.065(4) 0.007(3) 0.043(4) 0.014(3) C(22) 0.089(5) 0.093(5) 0.071(5) 0.003(4) 0.049(4) 0.024(4) C(23) 0.123(8) 0.135(8) 0.091(6) -0.023(6) 0.050(6) 0.021(6) C(24) 0.081(4) 0.036(3) 0.054(3) -0.000(3) 0.043(3) 0.011(2) C(25) 0.074(4) 0.040(3) 0.047(3) 0.003(3) 0.037(3) 0.013(2) C(26) 0.068(4) 0.034(2) 0.053(3) 0.000(2) 0.035(3) 0.009(2) C(27) 0.105(6) 0.048(3) 0.057(4) 0.012(3) 0.053(4) 0.018(3) C(28) 0.091(5) 0.049(3) 0.068(4) 0.010(3) 0.049(4) 0.011(3) C(29) 0.057(4) 0.043(3) 0.036(3) 0.003(2) 0.020(3) 0.014(2) C(30) 0.066(4) 0.039(3) 0.053(3) 0.001(3) 0.029(3) 0.010(2) C(31) 0.078(5) 0.043(3) 0.072(4) 0.003(3) 0.047(4) 0.013(3) C(32) 0.075(5) 0.039(3) 0.060(4) 0.002(3) 0.029(3) 0.017(3) C(33) 0.077(4) 0.036(3) 0.054(3) 0.004(3) 0.037(3) 0.007(2) C(34) 0.072(4) 0.040(3) 0.058(3) 0.007(3) 0.038(3) 0.012(2) C(35) 0.069(5) 0.045(3) 0.073(4) -0.000(3) 0.034(4) 0.011(3) C(36) 0.115(7) 0.058(4) 0.092(5) 0.003(4) 0.080(5) 0.012(3) C(37) 0.119(8) 0.087(6) 0.168(9) -0.006(5) 0.101(8) -0.011(6) C(38) 0.193(14) 0.170(12) 0.32(2) -0.001(10) 0.213(16) -0.025(12) C(39) 0.191(18) 0.33(2) 0.28(2) -0.020(16) 0.165(17) -0.021(18) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O(1) C(1) 1.215(10) yes . . O(2) C(19) 1.257(8) yes . . O(3) C(19) 1.276(8) yes . . O(4) C(35) 1.333(9) yes . . O(5) C(35) 1.186(12) yes . . N(1) C(6) 1.127(8) yes . . N(2) C(7) 1.140(13) yes . . N(3) C(9) 1.369(7) yes . . N(3) C(14) 1.397(10) yes . . N(3) C(20) 1.456(9) yes . . N(4) C(25) 1.346(9) yes . . N(4) C(30) 1.423(7) yes . . N(4) C(36) 1.455(12) yes . . C(1) C(2) 1.472(8) yes . . C(1) C(4) 1.510(11) yes . . C(2) C(3) 1.427(11) yes . . C(2) C(8) 1.397(8) yes . . C(3) C(4) 1.444(7) yes . . C(3) C(5) 1.383(11) yes . . C(4) C(24) 1.364(9) yes . . C(5) C(6) 1.435(8) yes . . C(5) C(7) 1.418(12) yes . . C(8) C(9) 1.373(11) yes . . C(9) C(10) 1.521(10) yes . . C(10) C(11) 1.540(7) yes . . C(10) C(12) 1.514(10) yes . . C(10) C(13) 1.522(9) yes . . C(13) C(14) 1.374(8) yes . . C(13) C(18) 1.364(11) yes . . C(14) C(15) 1.386(8) yes . . C(15) C(16) 1.366(11) yes . . C(16) C(17) 1.381(9) yes . . C(17) C(18) 1.398(9) yes . . C(17) C(19) 1.470(11) yes . . C(20) C(21) 1.499(8) yes . . C(21) C(22) 1.494(11) yes . . C(22) C(23) 1.517(10) yes . . C(24) C(25) 1.384(7) yes . . C(25) C(26) 1.515(10) yes . . C(26) C(27) 1.517(9) yes . . C(26) C(28) 1.511(10) yes . . C(26) C(29) 1.507(7) yes . . C(29) C(30) 1.386(11) yes . . C(29) C(34) 1.369(8) yes . . C(30) C(31) 1.375(9) yes . . C(31) C(32) 1.385(9) yes . . C(32) C(33) 1.381(11) yes . . C(33) C(34) 1.386(9) yes . . C(33) C(35) 1.478(9) yes . . C(36) C(37) 1.438(14) yes . . C(37) C(38) 1.60(2) yes . . C(38) C(39) 1.22(2) yes . . C(8) H(1) 0.950 no . . C(11) H(2) 0.950 no . . C(11) H(3) 0.950 no . . C(11) H(4) 0.950 no . . C(12) H(5) 0.950 no . . C(12) H(6) 0.950 no . . C(12) H(7) 0.950 no . . C(15) H(8) 0.950 no . . C(16) H(9) 0.950 no . . C(18) H(10) 0.950 no . . C(20) H(11) 0.950 no . . C(20) H(12) 0.950 no . . C(21) H(13) 0.950 no . . C(21) H(14) 0.950 no . . C(22) H(15) 0.950 no . . C(22) H(16) 0.950 no . . C(23) H(17) 0.950 no . . C(23) H(18) 0.950 no . . C(23) H(19) 0.950 no . . C(24) H(20) 0.950 no . . C(27) H(21) 0.950 no . . C(27) H(22) 0.950 no . . C(27) H(23) 0.950 no . . C(28) H(24) 0.950 no . . C(28) H(25) 0.950 no . . C(28) H(26) 0.950 no . . C(31) H(27) 0.950 no . . C(32) H(28) 0.950 no . . C(34) H(29) 0.950 no . . C(36) H(30) 0.950 no . . C(36) H(31) 0.950 no . . C(37) H(32) 0.950 no . . C(37) H(33) 0.950 no . . C(38) H(34) 0.950 no . . C(38) H(35) 0.950 no . . C(39) H(36) 0.950 no . . C(39) H(37) 0.950 no . . C(39) H(38) 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 C(9) N(3) C(14) 110.7(5) yes . . . C(9) N(3) C(20) 125.5(6) yes . . . C(14) N(3) C(20) 123.7(4) yes . . . C(25) N(4) C(30) 110.6(6) yes . . . C(25) N(4) C(36) 126.6(5) yes . . . C(30) N(4) C(36) 122.7(5) yes . . . O(1) C(1) C(2) 136.0(7) yes . . . O(1) C(1) C(4) 134.8(5) yes . . . C(2) C(1) C(4) 89.2(5) yes . . . C(1) C(2) C(3) 89.6(5) yes . . . C(1) C(2) C(8) 142.1(7) yes . . . C(3) C(2) C(8) 128.2(6) yes . . . C(2) C(3) C(4) 93.6(5) yes . . . C(2) C(3) C(5) 134.6(5) yes . . . C(4) C(3) C(5) 131.8(6) yes . . . C(1) C(4) C(3) 87.5(5) yes . . . C(1) C(4) C(24) 144.1(6) yes . . . C(3) C(4) C(24) 128.4(7) yes . . . C(3) C(5) C(6) 121.5(7) yes . . . C(3) C(5) C(7) 123.5(5) yes . . . C(6) C(5) C(7) 115.0(7) yes . . . N(1) C(6) C(5) 178.7(8) yes . . . N(2) C(7) C(5) 179.7(6) yes . . . C(2) C(8) C(9) 133.7(6) yes . . . N(3) C(9) C(8) 119.6(6) yes . . . N(3) C(9) C(10) 109.0(6) yes . . . C(8) C(9) C(10) 131.3(5) yes . . . C(9) C(10) C(11) 110.3(6) yes . . . C(9) C(10) C(12) 111.5(5) yes . . . C(9) C(10) C(13) 101.1(4) yes . . . C(11) C(10) C(12) 112.4(5) yes . . . C(11) C(10) C(13) 109.3(5) yes . . . C(12) C(10) C(13) 111.7(5) yes . . . C(10) C(13) C(14) 109.2(6) yes . . . C(10) C(13) C(18) 131.3(5) yes . . . C(14) C(13) C(18) 119.5(5) yes . . . N(3) C(14) C(13) 109.9(5) yes . . . N(3) C(14) C(15) 127.2(6) yes . . . C(13) C(14) C(15) 122.8(7) yes . . . C(14) C(15) C(16) 116.8(6) yes . . . C(15) C(16) C(17) 121.8(6) yes . . . C(16) C(17) C(18) 119.8(7) yes . . . C(16) C(17) C(19) 118.8(6) yes . . . C(18) C(17) C(19) 121.3(6) yes . . . C(13) C(18) C(17) 119.1(6) yes . . . O(2) C(19) O(3) 122.7(7) yes . . . O(2) C(19) C(17) 119.2(6) yes . . . O(3) C(19) C(17) 118.1(6) yes . . . N(3) C(20) C(21) 113.0(5) yes . . . C(20) C(21) C(22) 114.2(7) yes . . . C(21) C(22) C(23) 113.0(8) yes . . . C(4) C(24) C(25) 132.9(7) yes . . . N(4) C(25) C(24) 120.1(6) yes . . . N(4) C(25) C(26) 110.0(4) yes . . . C(24) C(25) C(26) 129.9(6) yes . . . C(25) C(26) C(27) 111.2(5) yes . . . C(25) C(26) C(28) 109.2(4) yes . . . C(25) C(26) C(29) 101.2(5) yes . . . C(27) C(26) C(28) 113.8(6) yes . . . C(27) C(26) C(29) 111.1(4) yes . . . C(28) C(26) C(29) 109.5(5) yes . . . C(26) C(29) C(30) 109.7(5) yes . . . C(26) C(29) C(34) 132.0(7) yes . . . C(30) C(29) C(34) 118.2(5) yes . . . N(4) C(30) C(29) 108.3(5) yes . . . N(4) C(30) C(31) 127.9(7) yes . . . C(29) C(30) C(31) 123.7(5) yes . . . C(30) C(31) C(32) 116.4(7) yes . . . C(31) C(32) C(33) 121.6(6) yes . . . C(32) C(33) C(34) 119.9(5) yes . . . C(32) C(33) C(35) 121.5(6) yes . . . C(34) C(33) C(35) 118.4(7) yes . . . C(29) C(34) C(33) 120.1(7) yes . . . O(4) C(35) O(5) 121.8(6) yes . . . O(4) C(35) C(33) 113.9(7) yes . . . O(5) C(35) C(33) 124.3(6) yes . . . N(4) C(36) C(37) 115.0(7) yes . . . C(36) C(37) C(38) 107.6(9) yes . . . C(37) C(38) C(39) 123.8(17) yes . . . C(2) C(8) H(1) 113.1 no . . . C(9) C(8) H(1) 113.2 no . . . C(10) C(11) H(2) 109.0 no . . . C(10) C(11) H(3) 110.0 no . . . C(10) C(11) H(4) 109.3 no . . . H(2) C(11) H(3) 109.5 no . . . H(2) C(11) H(4) 109.5 no . . . H(3) C(11) H(4) 109.5 no . . . C(10) C(12) H(5) 109.4 no . . . C(10) C(12) H(6) 109.6 no . . . C(10) C(12) H(7) 109.4 no . . . H(5) C(12) H(6) 109.5 no . . . H(5) C(12) H(7) 109.5 no . . . H(6) C(12) H(7) 109.5 no . . . C(14) C(15) H(8) 121.3 no . . . C(16) C(15) H(8) 121.9 no . . . C(15) C(16) H(9) 119.2 no . . . C(17) C(16) H(9) 119.0 no . . . C(13) C(18) H(10) 120.5 no . . . C(17) C(18) H(10) 120.5 no . . . N(3) C(20) H(11) 108.2 no . . . N(3) C(20) H(12) 108.4 no . . . C(21) C(20) H(11) 108.1 no . . . C(21) C(20) H(12) 109.6 no . . . H(11) C(20) H(12) 109.5 no . . . C(20) C(21) H(13) 108.9 no . . . C(20) C(21) H(14) 108.2 no . . . C(22) C(21) H(13) 108.1 no . . . C(22) C(21) H(14) 107.9 no . . . H(13) C(21) H(14) 109.5 no . . . C(21) C(22) H(15) 108.6 no . . . C(21) C(22) H(16) 108.2 no . . . C(23) C(22) H(15) 109.3 no . . . C(23) C(22) H(16) 108.3 no . . . H(15) C(22) H(16) 109.5 no . . . C(22) C(23) H(17) 110.0 no . . . C(22) C(23) H(18) 110.1 no . . . C(22) C(23) H(19) 108.3 no . . . H(17) C(23) H(18) 109.5 no . . . H(17) C(23) H(19) 109.5 no . . . H(18) C(23) H(19) 109.5 no . . . C(4) C(24) H(20) 113.7 no . . . C(25) C(24) H(20) 113.4 no . . . C(26) C(27) H(21) 109.1 no . . . C(26) C(27) H(22) 110.1 no . . . C(26) C(27) H(23) 109.2 no . . . H(21) C(27) H(22) 109.5 no . . . H(21) C(27) H(23) 109.5 no . . . H(22) C(27) H(23) 109.5 no . . . C(26) C(28) H(24) 109.3 no . . . C(26) C(28) H(25) 109.4 no . . . C(26) C(28) H(26) 109.7 no . . . H(24) C(28) H(25) 109.5 no . . . H(24) C(28) H(26) 109.5 no . . . H(25) C(28) H(26) 109.5 no . . . C(30) C(31) H(27) 121.1 no . . . C(32) C(31) H(27) 122.6 no . . . C(31) C(32) H(28) 118.9 no . . . C(33) C(32) H(28) 119.4 no . . . C(29) C(34) H(29) 119.8 no . . . C(33) C(34) H(29) 120.1 no . . . N(4) C(36) H(30) 108.8 no . . . N(4) C(36) H(31) 108.0 no . . . C(37) C(36) H(30) 107.6 no . . . C(37) C(36) H(31) 107.8 no . . . H(30) C(36) H(31) 109.5 no . . . C(36) C(37) H(32) 110.8 no . . . C(36) C(37) H(33) 110.8 no . . . C(38) C(37) H(32) 107.6 no . . . C(38) C(37) H(33) 110.4 no . . . H(32) C(37) H(33) 109.5 no . . . C(37) C(38) H(34) 104.9 no . . . C(37) C(38) H(35) 106.9 no . . . C(39) C(38) H(34) 103.2 no . . . C(39) C(38) H(35) 108.0 no . . . H(34) C(38) H(35) 109.5 no . . . C(38) C(39) H(36) 106.6 no . . . C(38) C(39) H(37) 115.6 no . . . C(38) C(39) H(38) 106.1 no . . . H(36) C(39) H(37) 109.5 no . . . H(36) C(39) H(38) 109.5 no . . . H(37) C(39) H(38) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(9) N(3) C(14) C(13) -1.1(6) ? . . . . C(9) N(3) C(14) C(15) 177.4(5) ? . . . . C(14) N(3) C(9) C(8) 179.5(5) ? . . . . C(14) N(3) C(9) C(10) 0.7(6) ? . . . . C(9) N(3) C(20) C(21) 81.0(7) ? . . . . C(20) N(3) C(9) C(8) 3.7(8) ? . . . . C(20) N(3) C(9) C(10) -175.1(4) ? . . . . C(14) N(3) C(20) C(21) -94.3(7) ? . . . . C(20) N(3) C(14) C(13) 174.8(5) ? . . . . C(20) N(3) C(14) C(15) -6.8(8) ? . . . . C(25) N(4) C(30) C(29) 3.1(6) ? . . . . C(25) N(4) C(30) C(31) -179.7(6) ? . . . . C(30) N(4) C(25) C(24) 176.4(5) ? . . . . C(30) N(4) C(25) C(26) -2.8(6) ? . . . . C(25) N(4) C(36) C(37) 89.9(8) ? . . . . C(36) N(4) C(25) C(24) -5.2(9) ? . . . . C(36) N(4) C(25) C(26) 175.6(5) ? . . . . C(30) N(4) C(36) C(37) -91.8(8) ? . . . . C(36) N(4) C(30) C(29) -175.4(5) ? . . . . C(36) N(4) C(30) C(31) 1.8(9) ? . . . . O(1) C(1) C(2) C(3) -175.7(7) ? . . . . O(1) C(1) C(2) C(8) 8.6(14) ? . . . . O(1) C(1) C(4) C(3) 175.8(7) ? . . . . O(1) C(1) C(4) C(24) -5.5(14) ? . . . . C(2) C(1) C(4) C(3) -2.6(4) ? . . . . C(2) C(1) C(4) C(24) 176.1(8) ? . . . . C(4) C(1) C(2) C(3) 2.7(4) ? . . . . C(4) C(1) C(2) C(8) -173.0(8) ? . . . . C(1) C(2) C(3) C(4) -2.8(4) ? . . . . C(1) C(2) C(3) C(5) 177.4(7) ? . . . . C(1) C(2) C(8) C(9) -0.9(13) ? . . . . C(3) C(2) C(8) C(9) -175.3(6) ? . . . . C(8) C(2) C(3) C(4) 173.8(6) ? . . . . C(8) C(2) C(3) C(5) -6.0(11) ? . . . . C(2) C(3) C(4) C(1) 2.7(4) ? . . . . C(2) C(3) C(4) C(24) -176.3(6) ? . . . . C(2) C(3) C(5) C(6) -4.2(11) ? . . . . C(2) C(3) C(5) C(7) 176.5(6) ? . . . . C(4) C(3) C(5) C(6) 176.0(6) ? . . . . C(4) C(3) C(5) C(7) -3.3(11) ? . . . . C(5) C(3) C(4) C(1) -177.4(6) ? . . . . C(5) C(3) C(4) C(24) 3.5(11) ? . . . . C(1) C(4) C(24) C(25) 0.1(11) ? . . . . C(3) C(4) C(24) C(25) 178.5(6) ? . . . . C(3) C(5) C(6) N(1) -120(47) ? . . . . C(3) C(5) C(7) N(2) 154(151) ? . . . . C(6) C(5) C(7) N(2) -25(152) ? . . . . C(7) C(5) C(6) N(1) 59(47) ? . . . . C(2) C(8) C(9) N(3) 176.3(6) ? . . . . C(2) C(8) C(9) C(10) -5.3(11) ? . . . . N(3) C(9) C(10) C(11) -115.7(5) ? . . . . N(3) C(9) C(10) C(12) 118.7(5) ? . . . . N(3) C(9) C(10) C(13) -0.1(4) ? . . . . C(8) C(9) C(10) C(11) 65.8(8) ? . . . . C(8) C(9) C(10) C(12) -59.8(7) ? . . . . C(8) C(9) C(10) C(13) -178.7(6) ? . . . . C(9) C(10) C(13) C(14) -0.5(5) ? . . . . C(9) C(10) C(13) C(18) 179.0(5) ? . . . . C(11) C(10) C(13) C(14) 115.8(6) ? . . . . C(11) C(10) C(13) C(18) -64.7(8) ? . . . . C(12) C(10) C(13) C(14) -119.2(6) ? . . . . C(12) C(10) C(13) C(18) 60.3(8) ? . . . . C(10) C(13) C(14) N(3) 1.0(6) ? . . . . C(10) C(13) C(14) C(15) -177.6(5) ? . . . . C(10) C(13) C(18) C(17) 177.7(5) ? . . . . C(14) C(13) C(18) C(17) -2.8(8) ? . . . . C(18) C(13) C(14) N(3) -178.6(5) ? . . . . C(18) C(13) C(14) C(15) 2.9(8) ? . . . . N(3) C(14) C(15) C(16) -179.3(5) ? . . . . C(13) C(14) C(15) C(16) -1.0(8) ? . . . . C(14) C(15) C(16) C(17) -0.8(8) ? . . . . C(15) C(16) C(17) C(18) 0.8(8) ? . . . . C(15) C(16) C(17) C(19) -178.4(5) ? . . . . C(16) C(17) C(18) C(13) 1.0(8) ? . . . . C(16) C(17) C(19) O(2) 5.3(8) ? . . . . C(16) C(17) C(19) O(3) -174.2(5) ? . . . . C(18) C(17) C(19) O(2) -174.0(5) ? . . . . C(18) C(17) C(19) O(3) 6.6(8) ? . . . . C(19) C(17) C(18) C(13) -179.7(5) ? . . . . N(3) C(20) C(21) C(22) 64.3(7) ? . . . . C(20) C(21) C(22) C(23) 175.6(7) ? . . . . C(4) C(24) C(25) N(4) 179.2(6) ? . . . . C(4) C(24) C(25) C(26) -1.8(11) ? . . . . N(4) C(25) C(26) C(27) 119.5(5) ? . . . . N(4) C(25) C(26) C(28) -114.0(5) ? . . . . N(4) C(25) C(26) C(29) 1.4(6) ? . . . . C(24) C(25) C(26) C(27) -59.5(8) ? . . . . C(24) C(25) C(26) C(28) 66.9(8) ? . . . . C(24) C(25) C(26) C(29) -177.7(6) ? . . . . C(25) C(26) C(29) C(30) 0.5(6) ? . . . . C(25) C(26) C(29) C(34) 177.4(6) ? . . . . C(27) C(26) C(29) C(30) -117.7(6) ? . . . . C(27) C(26) C(29) C(34) 59.2(9) ? . . . . C(28) C(26) C(29) C(30) 115.7(6) ? . . . . C(28) C(26) C(29) C(34) -67.4(8) ? . . . . C(26) C(29) C(30) N(4) -2.1(6) ? . . . . C(26) C(29) C(30) C(31) -179.4(5) ? . . . . C(26) C(29) C(34) C(33) -177.8(6) ? . . . . C(30) C(29) C(34) C(33) -1.1(8) ? . . . . C(34) C(29) C(30) N(4) -179.5(5) ? . . . . C(34) C(29) C(30) C(31) 3.2(9) ? . . . . N(4) C(30) C(31) C(32) -179.8(5) ? . . . . C(29) C(30) C(31) C(32) -3.0(9) ? . . . . C(30) C(31) C(32) C(33) 1.0(9) ? . . . . C(31) C(32) C(33) C(34) 0.8(9) ? . . . . C(31) C(32) C(33) C(35) -175.9(6) ? . . . . C(32) C(33) C(34) C(29) -0.8(9) ? . . . . C(32) C(33) C(35) O(4) 0.5(9) ? . . . . C(32) C(33) C(35) O(5) -176.7(6) ? . . . . C(34) C(33) C(35) O(4) -176.3(5) ? . . . . C(34) C(33) C(35) O(5) 6.5(10) ? . . . . C(35) C(33) C(34) C(29) 176.1(5) ? . . . . N(4) C(36) C(37) C(38) 177.9(7) ? . . . . C(36) C(37) C(38) C(39) 178.5(15) ? . . . . 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 O(1) O(6) 2.817(10) ? . 1_545 O(2) O(2) 3.315(8) ? . 2_765 O(2) O(3) 2.623(8) ? . 2_765 O(2) C(19) 3.356(10) ? . 2_765 O(2) C(31) 3.444(8) ? . 1_665 O(2) C(33) 3.272(7) ? . 2_655 O(2) C(35) 3.312(8) ? . 2_655 O(3) O(2) 2.623(8) ? . 2_765 O(3) O(3) 3.556(7) ? . 2_765 O(3) C(19) 3.471(10) ? . 2_765 O(3) C(27) 3.583(7) ? . 2_655 O(3) C(32) 3.319(7) ? . 1_665 O(4) O(6) 2.681(8) ? . 2_655 O(5) O(6) 3.475(7) ? . 2_655 O(5) C(16) 3.521(8) ? . 2_655 O(5) C(27) 3.522(10) ? . 2_645 O(5) C(28) 3.545(9) ? . 2_645 O(5) C(34) 3.358(10) ? . 2_645 O(6) O(1) 2.817(10) ? . 1_565 O(6) O(4) 2.681(8) ? . 2_655 O(6) O(5) 3.475(7) ? . 2_655 O(6) C(35) 3.498(7) ? . 2_655 N(1) N(4) 3.304(9) ? . 2_656 N(1) C(20) 3.355(8) ? . 2_666 N(1) C(21) 3.261(9) ? . 2_666 N(1) C(22) 3.399(11) ? . 2_666 N(1) C(30) 3.550(8) ? . 2_656 N(1) C(36) 3.471(12) ? . 2_656 N(2) C(4) 3.406(9) ? . 2_656 N(4) N(1) 3.304(9) ? . 2_656 N(4) C(6) 3.423(8) ? . 2_656 C(4) N(2) 3.406(9) ? . 2_656 C(4) C(7) 3.505(9) ? . 2_656 C(5) C(24) 3.585(9) ? . 2_656 C(6) N(4) 3.423(8) ? . 2_656 C(6) C(25) 3.590(9) ? . 2_656 C(6) C(36) 3.439(11) ? . 2_656 C(7) C(4) 3.505(9) ? . 2_656 C(7) C(24) 3.455(9) ? . 2_656 C(15) C(34) 3.461(9) ? . 1_565 C(16) O(5) 3.521(8) ? . 2_655 C(18) C(27) 3.487(7) ? . 2_655 C(19) O(2) 3.356(10) ? . 2_765 C(19) O(3) 3.471(10) ? . 2_765 C(19) C(31) 3.517(8) ? . 1_665 C(19) C(33) 3.585(9) ? . 2_655 C(19) C(34) 3.483(8) ? . 2_655 C(20) N(1) 3.355(8) ? . 2_666 C(21) N(1) 3.261(9) ? . 2_666 C(22) N(1) 3.399(11) ? . 2_666 C(24) C(5) 3.585(9) ? . 2_656 C(24) C(7) 3.455(9) ? . 2_656 C(25) C(6) 3.590(9) ? . 2_656 C(27) O(3) 3.583(7) ? . 2_655 C(27) O(5) 3.522(10) ? . 2_645 C(27) C(18) 3.487(7) ? . 2_655 C(28) O(5) 3.545(9) ? . 2_645 C(30) N(1) 3.550(8) ? . 2_656 C(31) O(2) 3.444(8) ? . 1_445 C(31) C(19) 3.517(8) ? . 1_445 C(32) O(3) 3.319(7) ? . 1_445 C(33) O(2) 3.272(7) ? . 2_655 C(33) C(19) 3.585(9) ? . 2_655 C(34) O(5) 3.358(10) ? . 2_645 C(34) C(15) 3.461(9) ? . 1_545 C(34) C(19) 3.483(8) ? . 2_655 C(35) O(2) 3.312(8) ? . 2_655 C(35) O(6) 3.498(7) ? . 2_655 C(36) N(1) 3.471(12) ? . 2_656 C(36) C(6) 3.439(11) ? . 2_656 O(2) H(27) 3.436 ? . 1_665 O(2) H(33) 2.913 ? . 1_665 O(3) H(21) 2.652 ? . 2_655 O(3) H(28) 3.088 ? . 1_665 O(4) H(4) 2.867 ? . 1_545 O(5) H(4) 3.507 ? . 1_545 O(5) H(9) 3.010 ? . 2_655 O(5) H(22) 2.778 ? . 2_645 O(5) H(25) 2.872 ? . 2_645 O(5) H(29) 2.464 ? . 2_645 O(6) H(2) 3.444 ? . 1_565 O(6) H(4) 3.223 ? . 2_665 O(6) H(6) 3.249 ? . 1_565 O(6) H(22) 3.272 ? . 1_565 O(6) H(24) 2.954 ? . 1_565 N(1) H(11) 2.706 ? . 2_666 N(1) H(13) 2.775 ? . 2_666 N(1) H(16) 2.758 ? . 2_666 N(1) H(26) 3.084 ? . 2_656 N(1) H(30) 3.197 ? . 2_656 N(1) H(31) 3.316 ? . 2_656 N(2) H(26) 3.281 ? . 2_656 N(2) H(36) 3.115 ? . 2_556 C(2) H(31) 3.415 ? . 2_656 C(3) H(31) 3.233 ? . 2_656 C(5) H(20) 3.447 ? . 2_656 C(5) H(26) 3.574 ? . 2_656 C(5) H(31) 3.138 ? . 2_656 C(6) H(16) 3.463 ? . 2_666 C(6) H(26) 3.067 ? . 2_656 C(6) H(30) 3.386 ? . 2_656 C(6) H(31) 2.987 ? . 2_656 C(7) H(20) 3.598 ? . 2_656 C(7) H(26) 3.173 ? . 2_656 C(8) H(31) 3.579 ? . 2_656 C(11) H(22) 3.217 ? . 2_655 C(12) H(18) 3.561 ? . 2_766 C(13) H(18) 3.225 ? . 2_766 C(14) H(18) 3.236 ? . 2_766 C(15) H(18) 3.541 ? . 2_766 C(15) H(25) 3.125 ? . 1_565 C(15) H(29) 3.354 ? . 1_565 C(15) H(38) 3.524 ? . 1_665 C(16) H(25) 3.227 ? . 1_565 C(16) H(29) 3.524 ? . 1_565 C(16) H(33) 3.310 ? . 1_665 C(16) H(38) 3.390 ? . 1_665 C(17) H(21) 3.127 ? . 2_655 C(17) H(29) 3.542 ? . 2_655 C(18) H(18) 3.441 ? . 2_766 C(18) H(21) 2.785 ? . 2_655 C(18) H(22) 3.374 ? . 2_655 C(19) H(21) 3.130 ? . 2_655 C(19) H(27) 3.390 ? . 1_665 C(19) H(28) 3.566 ? . 1_665 C(20) H(13) 3.254 ? . 2_666 C(21) H(12) 3.588 ? . 2_666 C(21) H(13) 3.392 ? . 2_666 C(21) H(27) 3.468 ? . 2_656 C(21) H(30) 3.177 ? . 2_656 C(22) H(15) 3.509 ? . 2_766 C(22) H(18) 3.256 ? . 2_766 C(22) H(37) 3.475 ? . 1_665 C(23) H(5) 3.145 ? . 2_766 C(23) H(15) 3.165 ? . 2_766 C(23) H(27) 2.933 ? . 2_656 C(27) H(3) 2.969 ? . 2_655 C(27) H(10) 3.132 ? . 2_655 C(28) H(8) 3.169 ? . 1_545 C(28) H(38) 3.063 ? . 1_655 C(29) H(8) 3.373 ? . 1_545 C(30) H(11) 3.495 ? . 1_545 C(31) H(11) 3.329 ? . 1_545 C(31) H(12) 3.529 ? . 1_545 C(31) H(19) 2.994 ? . 2_656 C(32) H(11) 3.322 ? . 1_545 C(32) H(12) 3.338 ? . 1_545 C(33) H(11) 3.499 ? . 1_545 C(34) H(8) 3.172 ? . 1_545 C(35) H(4) 3.335 ? . 1_545 C(35) H(9) 3.402 ? . 2_655 C(35) H(29) 3.567 ? . 2_645 C(36) H(14) 3.208 ? . 2_656 C(37) H(9) 3.541 ? . 1_445 C(38) H(7) 3.592 ? . 2_656 C(39) H(16) 3.515 ? . 1_445 C(39) H(25) 3.584 ? . 1_455 C(39) H(26) 3.292 ? . 1_455 H(1) H(30) 3.301 ? . 2_656 H(1) H(31) 3.337 ? . 2_656 H(2) O(6) 3.444 ? . 1_545 H(3) C(27) 2.969 ? . 2_655 H(3) H(21) 3.063 ? . 2_655 H(3) H(22) 2.416 ? . 2_655 H(3) H(23) 2.965 ? . 2_655 H(4) O(4) 2.867 ? . 1_565 H(4) O(5) 3.507 ? . 1_565 H(4) O(6) 3.223 ? . 2_665 H(4) C(35) 3.335 ? . 1_565 H(4) H(22) 3.233 ? . 2_655 H(5) C(23) 3.145 ? . 2_766 H(5) H(17) 2.715 ? . 2_766 H(5) H(18) 2.705 ? . 2_766 H(5) H(37) 3.570 ? . 2_656 H(6) O(6) 3.249 ? . 1_545 H(7) C(38) 3.592 ? . 2_656 H(7) H(34) 3.521 ? . 2_656 H(7) H(35) 2.897 ? . 2_656 H(8) C(28) 3.169 ? . 1_565 H(8) C(29) 3.373 ? . 1_565 H(8) C(34) 3.172 ? . 1_565 H(8) H(25) 2.531 ? . 1_565 H(8) H(26) 3.016 ? . 1_565 H(8) H(29) 3.226 ? . 1_565 H(8) H(37) 3.340 ? . 1_665 H(8) H(38) 3.103 ? . 1_665 H(9) O(5) 3.010 ? . 2_655 H(9) C(35) 3.402 ? . 2_655 H(9) C(37) 3.541 ? . 1_665 H(9) H(25) 2.714 ? . 1_565 H(9) H(29) 3.522 ? . 1_565 H(9) H(33) 2.726 ? . 1_665 H(9) H(38) 2.794 ? . 1_665 H(10) C(27) 3.132 ? . 2_655 H(10) H(21) 2.414 ? . 2_655 H(10) H(22) 3.200 ? . 2_655 H(10) H(23) 3.359 ? . 2_655 H(11) N(1) 2.706 ? . 2_666 H(11) C(30) 3.495 ? . 1_565 H(11) C(31) 3.329 ? . 1_565 H(11) C(32) 3.322 ? . 1_565 H(11) C(33) 3.499 ? . 1_565 H(11) H(13) 3.354 ? . 2_666 H(12) C(21) 3.588 ? . 2_666 H(12) C(31) 3.529 ? . 1_565 H(12) C(32) 3.338 ? . 1_565 H(12) H(13) 2.645 ? . 2_666 H(12) H(28) 3.311 ? . 1_565 H(13) N(1) 2.775 ? . 2_666 H(13) C(20) 3.254 ? . 2_666 H(13) C(21) 3.392 ? . 2_666 H(13) H(11) 3.354 ? . 2_666 H(13) H(12) 2.645 ? . 2_666 H(13) H(13) 2.757 ? . 2_666 H(13) H(27) 3.153 ? . 2_656 H(13) H(30) 3.351 ? . 2_656 H(14) C(36) 3.208 ? . 2_656 H(14) H(27) 3.087 ? . 2_656 H(14) H(30) 2.304 ? . 2_656 H(14) H(31) 3.414 ? . 2_656 H(14) H(34) 3.129 ? . 2_656 H(15) C(22) 3.509 ? . 2_766 H(15) C(23) 3.165 ? . 2_766 H(15) H(15) 2.950 ? . 2_766 H(15) H(18) 2.329 ? . 2_766 H(15) H(19) 3.540 ? . 2_766 H(15) H(34) 3.494 ? . 2_656 H(16) N(1) 2.758 ? . 2_666 H(16) C(6) 3.463 ? . 2_666 H(16) C(39) 3.515 ? . 1_665 H(16) H(34) 3.511 ? . 1_665 H(16) H(37) 2.673 ? . 1_665 H(17) H(5) 2.715 ? . 2_766 H(17) H(27) 3.081 ? . 2_656 H(17) H(28) 3.592 ? . 2_656 H(18) C(12) 3.561 ? . 2_766 H(18) C(13) 3.225 ? . 2_766 H(18) C(14) 3.236 ? . 2_766 H(18) C(15) 3.541 ? . 2_766 H(18) C(18) 3.441 ? . 2_766 H(18) C(22) 3.256 ? . 2_766 H(18) H(5) 2.705 ? . 2_766 H(18) H(15) 2.329 ? . 2_766 H(18) H(18) 3.443 ? . 2_766 H(18) H(27) 3.549 ? . 2_656 H(19) C(31) 2.994 ? . 2_656 H(19) H(15) 3.540 ? . 2_766 H(19) H(27) 2.070 ? . 2_656 H(19) H(28) 3.577 ? . 2_656 H(19) H(30) 2.896 ? . 2_656 H(19) H(33) 3.574 ? . 2_656 H(19) H(34) 3.135 ? . 2_656 H(20) C(5) 3.447 ? . 2_656 H(20) C(7) 3.598 ? . 2_656 H(21) O(3) 2.652 ? . 2_655 H(21) C(17) 3.127 ? . 2_655 H(21) C(18) 2.785 ? . 2_655 H(21) C(19) 3.130 ? . 2_655 H(21) H(3) 3.063 ? . 2_655 H(21) H(10) 2.414 ? . 2_655 H(22) O(5) 2.778 ? . 2_645 H(22) O(6) 3.272 ? . 1_545 H(22) C(11) 3.217 ? . 2_655 H(22) C(18) 3.374 ? . 2_655 H(22) H(3) 2.416 ? . 2_655 H(22) H(4) 3.233 ? . 2_655 H(22) H(10) 3.200 ? . 2_655 H(23) H(3) 2.965 ? . 2_655 H(23) H(10) 3.359 ? . 2_655 H(24) O(6) 2.954 ? . 1_545 H(24) H(38) 3.106 ? . 1_655 H(25) O(5) 2.872 ? . 2_645 H(25) C(15) 3.125 ? . 1_545 H(25) C(16) 3.227 ? . 1_545 H(25) C(39) 3.584 ? . 1_655 H(25) H(8) 2.531 ? . 1_545 H(25) H(9) 2.714 ? . 1_545 H(25) H(38) 2.769 ? . 1_655 H(26) N(1) 3.084 ? . 2_656 H(26) N(2) 3.281 ? . 2_656 H(26) C(5) 3.574 ? . 2_656 H(26) C(6) 3.067 ? . 2_656 H(26) C(7) 3.173 ? . 2_656 H(26) C(39) 3.292 ? . 1_655 H(26) H(8) 3.016 ? . 1_545 H(26) H(36) 3.380 ? . 1_655 H(26) H(37) 3.169 ? . 1_655 H(26) H(38) 2.808 ? . 1_655 H(27) O(2) 3.436 ? . 1_445 H(27) C(19) 3.390 ? . 1_445 H(27) C(21) 3.468 ? . 2_656 H(27) C(23) 2.933 ? . 2_656 H(27) H(13) 3.153 ? . 2_656 H(27) H(14) 3.087 ? . 2_656 H(27) H(17) 3.081 ? . 2_656 H(27) H(18) 3.549 ? . 2_656 H(27) H(19) 2.070 ? . 2_656 H(28) O(3) 3.088 ? . 1_445 H(28) C(19) 3.566 ? . 1_445 H(28) H(12) 3.311 ? . 1_545 H(28) H(17) 3.592 ? . 2_656 H(28) H(19) 3.577 ? . 2_656 H(29) O(5) 2.464 ? . 2_645 H(29) C(15) 3.354 ? . 1_545 H(29) C(16) 3.524 ? . 1_545 H(29) C(17) 3.542 ? . 2_655 H(29) C(35) 3.567 ? . 2_645 H(29) H(8) 3.226 ? . 1_545 H(29) H(9) 3.522 ? . 1_545 H(29) H(29) 3.006 ? . 2_645 H(30) N(1) 3.197 ? . 2_656 H(30) C(6) 3.386 ? . 2_656 H(30) C(21) 3.177 ? . 2_656 H(30) H(1) 3.301 ? . 2_656 H(30) H(13) 3.351 ? . 2_656 H(30) H(14) 2.304 ? . 2_656 H(30) H(19) 2.896 ? . 2_656 H(31) N(1) 3.316 ? . 2_656 H(31) C(2) 3.415 ? . 2_656 H(31) C(3) 3.233 ? . 2_656 H(31) C(5) 3.138 ? . 2_656 H(31) C(6) 2.987 ? . 2_656 H(31) C(8) 3.579 ? . 2_656 H(31) H(1) 3.337 ? . 2_656 H(31) H(14) 3.414 ? . 2_656 H(33) O(2) 2.913 ? . 1_445 H(33) C(16) 3.310 ? . 1_445 H(33) H(9) 2.726 ? . 1_445 H(33) H(19) 3.574 ? . 2_656 H(34) H(7) 3.521 ? . 2_656 H(34) H(14) 3.129 ? . 2_656 H(34) H(15) 3.494 ? . 2_656 H(34) H(16) 3.511 ? . 1_445 H(34) H(19) 3.135 ? . 2_656 H(35) H(7) 2.897 ? . 2_656 H(36) N(2) 3.115 ? . 2_556 H(36) H(26) 3.380 ? . 1_455 H(37) C(22) 3.475 ? . 1_445 H(37) H(5) 3.570 ? . 2_656 H(37) H(8) 3.340 ? . 1_445 H(37) H(16) 2.673 ? . 1_445 H(37) H(26) 3.169 ? . 1_455 H(38) C(15) 3.524 ? . 1_445 H(38) C(16) 3.390 ? . 1_445 H(38) C(28) 3.063 ? . 1_455 H(38) H(8) 3.103 ? . 1_445 H(38) H(9) 2.794 ? . 1_445 H(38) H(24) 3.106 ? . 1_455 H(38) H(25) 2.769 ? . 1_455 H(38) H(26) 2.808 ? . 1_455 #============================================================================== # 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 #==============================================================================