# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/171 data_MSC98048 _audit_creation_method 'minor manual editing of SDT2CIF v. 1.1 BETA output' _chemical_formula_sum 'C42 H70 B K N4 O3' _chemical_formula_moiety 'C30 H44 B K N4, 2(C4 H8 O), C4 H10 O' _chemical_formula_weight 728.952 _cell_length_a 11.064(3) _cell_length_b 18.385(6) _cell_length_c 11.155(3) _cell_angle_alpha 90 _cell_angle_beta 110.465(15) _cell_angle_gamma 90 _cell_volume 2125.8(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 124 _cell_measurement_theta_min 10.73 _cell_measurement_theta_max 16.97 _cell_measurement_temperature 105 _exptl_crystal_colour colorless _exptl_crystal_description 'irregular tetrahedron' _exptl_crystal_size_max .30 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .30 _exptl_crystal_density_diffrn 1.139 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 796 _exptl_absorpt_coefficient_mu 0.1657 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 105 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9550 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_theta_min 3.1453 _diffrn_reflns_theta_max 25.1025 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 4 _diffrn_standards_decay_% 0.6 _diffrn_standards_interval_count 300 _reflns_number_total 7514 _reflns_number_gt 5463 _reflns_threshold_expression F>3.0\s(F) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.179 0.25 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 5464 _refine_ls_number_parameters 383 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.0000002(2) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack -0.02(10) _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.094 _refine_ls_wR_factor_ref 0.0904 _refine_ls_goodness_of_fit_ref 1.6176 _refine_ls_shift/su_max 0.1473 _refine_diff_density_max 0.69 _refine_diff_density_min -0.99 _refine_special_details ; In addition to the main molecule, the asymmetric unit contained one well defined thf molecule (one atom disordered but well defined), one poorly defined thf molecule (it eventually refined with very large thermal parameters), and one poorly defined and disordered ether molecule. Hydrogens were included in fixed calculated positions for the well defined carbons. Hydrogen thermal parameters were fixed at one plus the isotropic thermal parameter of the parent carbon atoms. Eight atoms in the main molecule had thermal parameters which did not converge to the anisotropic form and were then varied with isotropic thermal parameters as were most of the poorly defined solvent atoms. All other non-hydrogen atoms were varied with anisotropic thermal parameters. ; _computing_data_collection 'NPS, local program' _computing_cell_refinement 'XTEL, local package' _computing_data_reduction 'XTEL, local package' _computing_structure_solution MULTAN78 _computing_structure_refinement 'XTEL, local package' _computing_molecular_graphics 'XTEL, local package' _computing_publication_material 'XTEL, local package' 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_disorder_group _atom_site_disorder_assembly K1 K 0.09418(11) 0.6687 0.31971(12) 0.0264(5) Uani 1 0 . B2 B -0.1791(6) 0.6646(6) 0.4646(6) 0.0224(14) Uiso 1 0 . C3 C -0.0353(5) 0.6616(5) 0.5709(5) 0.022(2) Uani 1 0 . C4 C -0.0169(8) 0.5888(4) 0.6423(7) 0.024(3) Uani 1 0 . C5 C -0.1189(7) 0.5744(5) 0.7057(7) 0.028(3) Uani 1 0 . C6 C -0.2599(7) 0.5912(4) 0.6180(7) 0.025(3) Uani 1 0 . C7 C -0.2759(5) 0.6656(6) 0.5453(5) 0.027(2) Uani 1 0 . C8 C -0.2516(7) 0.7307(5) 0.6364(8) 0.032(3) Uani 1 0 . C9 C -0.1132(8) 0.7426(4) 0.7230(7) 0.030(3) Uani 1 0 . C10 C -0.0119(7) 0.7279(4) 0.6607(8) 0.029(3) Uani 1 0 . N11 N -0.1105(6) 0.7548(3) 0.3220(6) 0.023(2) Uani 1 0 . N12 N -0.1983(6) 0.7374(4) 0.3791(6) 0.020(2) Uani 1 0 . C13 C -0.3115(7) 0.7729(4) 0.3197(7) 0.0249(18) Uiso 1 0 . C14 C -0.2963(6) 0.8139(4) 0.2229(7) 0.020(2) Uani 1 0 . C15 C -0.3518(7) 0.8674(5) 0.1144(7) 0.031(3) Uani 1 0 . C16 C -0.2820(8) 0.9411(5) 0.1598(7) 0.036(3) Uani 1 0 . C17 C -0.1432(8) 0.9234(4) 0.1673(7) 0.034(3) Uani 1 0 . C18 C -0.1470(7) 0.8432(4) 0.1268(7) 0.0259(17) Uiso 1 0 . C19 C -0.1739(7) 0.8001(4) 0.2307(7) 0.0160(16) Uiso 1 0 . C20 C -0.2852(6) 0.8393(4) 0.0205(6) 0.027(3) Uani 1 0 . C21 C -0.3027(7) 0.8898(5) -0.0941(8) 0.038(3) Uani 1 0 . C22 C -0.3279(8) 0.7631(5) -0.0282(7) 0.035(3) Uani 1 0 . C23 C -0.0358(8) 0.8159(5) 0.0865(8) 0.037(3) Uani 1 0 . N24 N -0.1182(6) 0.5849(3) 0.3072(6) 0.0218(15) Uiso 1 0 . N25 N -0.2082(6) 0.6022(3) 0.3657(6) 0.0227(15) Uiso 1 0 . C26 C -0.3233(7) 0.5709(4) 0.3001(7) 0.026(3) Uani 1 0 . C27 C -0.3128(8) 0.5319(4) 0.1982(8) 0.0290(19) Uiso 1 0 . C28 C -0.3758(7) 0.4909(5) 0.0747(8) 0.036(3) Uani 1 0 . C29 C -0.3807(9) 0.5465(5) -0.0309(8) 0.047(4) Uani 1 0 . C30 C -0.2405(8) 0.5607(5) -0.0186(7) 0.039(3) Uani 1 0 . C31 C -0.1607(7) 0.5091(4) 0.0939(7) 0.0270(17) Uiso 1 0 . C32 C -0.1833(7) 0.5428(4) 0.2078(7) 0.025(3) Uani 1 0 . C33 C -0.2573(7) 0.4439(5) 0.0693(8) 0.037(3) Uani 1 0 . C34 C -0.2801(9) 0.4049(6) -0.0579(11) 0.064(5) Uani 1 0 . C35 C -0.2163(9) 0.3879(5) 0.1786(11) 0.053(4) Uani 1 0 . C36 C -0.0242(8) 0.4948(5) 0.1006(9) 0.037(3) Uani 1 0 . O37 O 0.2109(5) 0.6603(6) 0.1424(5) 0.071(3) Uani 1 0 . C38 C 0.1736(8) 0.6627(11) 0.0069(8) 0.088(5) Uani 1 0 . C39 C 0.2988(8) 0.6618(9) -0.0189(8) 0.086(5) Uani 1 0 . C40 C 0.3956(8) 0.6821(8) 0.0994(9) 0.067(4) Uani 1 0 . C41 C 0.3480(15) 0.6353(9) 0.1901(15) 0.025(4) Uiso 0.5 0 . C42 C 0.347(2) 0.6946(12) 0.198(2) 0.052(5) Uiso 0.5 0 . O43 O 0.2666(11) 0.7703(6) 0.4434(15) 0.185(9) Uani 1 0 . C44 C 0.3516(19) 0.8137(10) 0.3830(19) 0.138(6) Uiso 1 0 . C45 C 0.368(3) 0.8924(16) 0.472(3) 0.229(11) Uiso 1 0 . C46 C 0.223(3) 0.8906(18) 0.442(3) 0.227(12) Uiso 1 0 . C47 C 0.2154(16) 0.8291(11) 0.4962(17) 0.122(6) Uiso 1 0 . O48 O 0.2577(8) 0.5522(7) 0.4241(10) 0.128(6) Uani 1 0 . C49 C 0.369(2) 0.5750(12) 0.593(2) 0.177(8) Uiso 1 0 . C50 C 0.3779(10) 0.6696(10) 0.6477(10) 0.093(3) Uiso 1 0 . C51 C 0.175(2) 0.4976(12) 0.467(2) 0.057(5) Uiso 0.5 0 . C52 C 0.1991(16) 0.4425(10) 0.4549(16) 0.119(6) Uiso 1 0 . C53 C 0.330(2) 0.5015(14) 0.395(2) 0.077(7) Uiso 0.5 0 . H1 H 0.0238 0.6613 0.5244 0.0327 Uiso 1 0 . H2 H 0.0692 0.5871 0.7101 0.0417 Uiso 1 0 . H3 H -0.0158 0.5473 0.5868 0.0417 Uiso 1 0 . H4 H -0.0969 0.6019 0.7798 0.0456 Uiso 1 0 . H5 H -0.1133 0.5226 0.7289 0.0456 Uiso 1 0 . H6 H -0.3139 0.5912 0.6694 0.0484 Uiso 1 0 . H7 H -0.2917 0.5523 0.5554 0.0484 Uiso 1 0 . H8 H -0.3622 0.6666 0.4859 0.0395 Uiso 1 0 . H9 H -0.3055 0.7297 0.6868 0.0387 Uiso 1 0 . H10 H -0.2757 0.7756 0.5838 0.0387 Uiso 1 0 . H11 H -0.0972 0.7088 0.7945 0.0452 Uiso 1 0 . H12 H -0.1014 0.7905 0.7584 0.0452 Uiso 1 0 . H13 H -0.0106 0.7691 0.6062 0.0415 Uiso 1 0 . H14 H 0.0714 0.7224 0.7218 0.0415 Uiso 1 0 . H15 H -0.3893 0.7679 0.3393 0.0391 Uiso 1 0 . H16 H -0.4471 0.8697 0.0813 0.0446 Uiso 1 0 . H17 H -0.2846 0.9535 0.2442 0.0511 Uiso 1 0 . H18 H -0.3209 0.9791 0.1035 0.0511 Uiso 1 0 . H19 H -0.079 0.9298 0.2513 0.0492 Uiso 1 0 . H20 H -0.1163 0.9534 0.1095 0.0492 Uiso 1 0 . H21 H -0.2742 0.9375 -0.0626 0.0482 Uiso 1 0 . H22 H -0.3895 0.8912 -0.1477 0.0482 Uiso 1 0 . H23 H -0.2506 0.8733 -0.142 0.0482 Uiso 1 0 . H24 H -0.4148 0.7622 -0.0825 0.0459 Uiso 1 0 . H25 H -0.3156 0.7308 0.0423 0.0459 Uiso 1 0 . H26 H -0.2755 0.7444 -0.0759 0.0459 Uiso 1 0 . H27 H -0.0474 0.7657 0.0557 0.0501 Uiso 1 0 . H28 H 0.0461 0.8186 0.1529 0.0501 Uiso 1 0 . H29 H -0.0294 0.8443 0.0143 0.0501 Uiso 1 0 . H30 H -0.4011 0.5753 0.3197 0.0393 Uiso 1 0 . H31 H -0.4481 0.4638 0.0671 0.0492 Uiso 1 0 . H32 H -0.4248 0.5893 -0.0204 0.0557 Uiso 1 0 . H33 H -0.4326 0.5258 -0.1144 0.0557 Uiso 1 0 . H34 H -0.2147 0.6097 -0.0004 0.0522 Uiso 1 0 . H35 H -0.2235 0.5474 -0.0969 0.0522 Uiso 1 0 . H36 H -0.3442 0.367 -0.0716 0.0722 Uiso 1 0 . H37 H -0.201 0.3813 -0.0551 0.0722 Uiso 1 0 . H38 H -0.3063 0.4373 -0.1269 0.0722 Uiso 1 0 . H39 H -0.2804 0.3512 0.1644 0.0594 Uiso 1 0 . H40 H -0.2042 0.4116 0.2573 0.0594 Uiso 1 0 . H41 H -0.1374 0.3663 0.1809 0.0594 Uiso 1 0 . H42 H 0.0182 0.461 0.172 0.0499 Uiso 1 0 . H43 H 0.0252 0.538 0.1181 0.0499 Uiso 1 0 . H44 H -0.0212 0.4726 0.0255 0.0499 Uiso 1 0 . H45 H 0.1324 0.7113 -0.0233 0.1041 Uiso 1 0 . H46 H 0.1177 0.6274 -0.0371 0.1041 Uiso 1 0 . H47 H 0.3008 0.6951 -0.0859 0.0903 Uiso 1 0 . H48 H 0.314 0.6137 -0.0467 0.0903 Uiso 1 0 . H49 H 0.4338 0.7276 0.095 0.0812 Uiso 1 0 . H50 H 0.4702 0.6461 0.1191 0.0812 Uiso 1 0 . 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 K1 0.0173(14) 0.036(8) 0.027(2) -0.0014(9) 0.0091(5) 0.0004(10) C3 0.017(3) 0.035(9) 0.014(3) 0.006(4) 0.005(2) 0.003(4) C4 0.036(5) 0.026(7) 0.016(4) -0.007(3) 0.014(3) -0.007(3) C5 0.027(5) 0.036(9) 0.021(4) 0.001(3) 0.008(3) 0.000(3) C6 0.029(5) 0.039(10) 0.012(4) -0.006(4) 0.013(3) -0.004(3) C7 0.025(3) 0.037(9) 0.018(3) -0.005(5) 0.007(2) -0.008(5) C8 0.017(4) 0.049(12) 0.025(5) 0.007(4) 0.004(3) 0.012(4) C9 0.034(5) 0.035(9) 0.013(4) 0.004(4) -0.003(3) -0.005(3) C10 0.017(4) 0.036(9) 0.026(5) -0.001(3) -0.003(3) 0.010(3) N11 0.020(3) 0.029(7) 0.023(4) -0.007(2) 0.012(2) 0.002(3) N12 0.010(3) 0.032(8) 0.017(3) 0.000(2) 0.004(2) 0.000(3) C14 0.010(3) 0.025(7) 0.021(4) 0.003(3) 0.001(3) -0.003(3) C15 0.020(4) 0.040(10) 0.029(5) 0.003(3) 0.003(3) 0.007(4) C16 0.041(6) 0.037(10) 0.026(5) 0.007(4) 0.005(4) -0.005(4) C17 0.040(5) 0.030(8) 0.028(5) -0.006(4) 0.007(4) 0.000(3) C20 0.028(4) 0.030(8) 0.023(4) 0.008(3) 0.009(3) 0.013(3) C21 0.032(5) 0.050(12) 0.034(5) -0.000(4) 0.012(4) 0.011(4) C22 0.041(6) 0.040(10) 0.021(4) 0.005(4) 0.006(4) -0.005(4) C23 0.036(5) 0.039(10) 0.035(5) -0.001(4) 0.013(4) 0.018(4) C26 0.016(4) 0.032(8) 0.029(4) -0.000(3) 0.005(3) 0.006(3) C28 0.016(4) 0.044(11) 0.040(6) 0.003(3) 0.000(3) -0.024(4) C29 0.051(7) 0.062(15) 0.025(5) 0.027(5) 0.009(4) -0.004(4) C30 0.045(6) 0.048(12) 0.027(5) 0.015(4) 0.016(4) 0.007(4) C32 0.024(4) 0.026(7) 0.022(4) -0.001(3) 0.003(3) -0.002(3) C33 0.035(5) 0.033(9) 0.046(6) 0.005(4) 0.017(4) -0.013(4) C34 0.048(7) 0.068(17) 0.086(10) -0.006(5) 0.035(6) -0.037(6) C35 0.047(7) 0.022(7) 0.094(10) -0.006(4) 0.029(6) 0.005(5) C36 0.032(5) 0.039(10) 0.046(6) 0.001(4) 0.020(4) -0.017(4) O37 0.029(3) 0.15(3) 0.033(4) -0.002(5) 0.014(2) -0.001(6) C38 0.032(5) 0.19(4) 0.040(5) -0.008(9) 0.012(4) 0.005(10) C39 0.044(6) 0.16(4) 0.061(7) -0.027(8) 0.031(4) -0.071(9) C40 0.031(5) 0.11(3) 0.055(7) -0.005(6) 0.009(4) -0.004(6) O43 0.152(15) 0.14(3) 0.35(3) -0.137(8) 0.193(12) -0.193(12) O48 0.072(8) 0.22(5) 0.120(11) 0.059(7) 0.074(6) 0.124(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O37 C38 1.421(9) . . no O37 C41 1.494(16) . . no O37 C42 1.55(2) . . no O43 C44 1.56(2) . . no O43 C47 1.439(19) . . no O48 C49 1.90(2) . . no O48 C51 1.55(2) . . no O48 C53 1.34(3) . . no N11 N12 1.372(8) . . no N11 C19 1.312(9) . . no N12 C13 1.361(9) . . no N12 B2 1.613(11) . . no N24 N25 1.405(9) . . no N24 C32 1.338(9) . . no N25 C26 1.355(9) . . no N25 B2 1.546(11) . . no C3 C4 1.535(11) . . no C3 C10 1.542(11) . . no C3 B2 1.619(8) . . no C3 H1 0.966(5) . . no C4 C5 1.550(11) . . no C4 H2 0.989(8) . . no C4 H3 0.984(7) . . no C5 C6 1.556(11) . . no C5 H4 0.926(8) . . no C5 H5 0.982(8) . . no C6 C7 1.568(12) . . no C6 H6 0.962(7) . . no C6 H7 0.975(8) . . no C7 C8 1.532(12) . . no C7 B2 1.622(8) . . no C7 H8 0.954(5) . . no C8 C9 1.514(11) . . no C8 H9 0.953(9) . . no C8 H10 0.993(8) . . no C9 C10 1.534(12) . . no C9 H11 0.978(8) . . no C9 H12 0.954(8) . . no C10 H13 0.974(8) . . no C10 H14 0.941(7) . . no C13 C14 1.375(11) . . no C13 H15 0.964(8) . . no C14 C15 1.513(11) . . no C14 C19 1.351(9) . . no C15 C16 1.553(11) . . no C15 C20 1.565(10) . . no C15 H16 0.988(7) . . no C16 C17 1.543(11) . . no C16 H17 0.979(8) . . no C16 H18 0.938(8) . . no C17 C18 1.538(10) . . no C17 H19 0.965(7) . . no C17 H20 0.970(7) . . no C18 C19 1.517(10) . . no C18 C20 1.575(10) . . no C18 C23 1.534(11) . . no C20 C21 1.537(10) . . no C20 C22 1.516(11) . . no C21 H21 0.957(9) . . no C21 H22 0.938(8) . . no C21 H23 0.962(8) . . no C22 H24 0.940(8) . . no C22 H25 0.957(8) . . no C22 H26 0.977(8) . . no C23 H27 0.977(9) . . no C23 H28 0.950(8) . . no C23 H29 0.984(8) . . no C26 C27 1.383(11) . . no C26 H30 0.961(8) . . no C27 C28 1.511(11) . . no C27 C32 1.413(11) . . no C28 C29 1.546(13) . . no C28 C33 1.589(10) . . no C28 H31 0.921(8) . . no C29 C30 1.532(11) . . no C29 H32 0.954(8) . . no C29 H33 0.984(8) . . no C30 C31 1.575(10) . . no C30 H34 0.945(9) . . no C30 H35 0.986(7) . . no C31 C32 1.511(10) . . no C31 C33 1.565(10) . . no C31 C36 1.508(11) . . no C33 C34 1.530(12) . . no C33 C35 1.539(13) . . no C34 H36 0.968(10) . . no C34 H37 0.967(9) . . no C34 H38 0.935(12) . . no C35 H39 0.951(9) . . no C35 H40 0.947(11) . . no C35 H41 0.950(9) . . no C36 H42 0.990(9) . . no C36 H43 0.946(8) . . no C36 H44 0.943(8) . . no C38 C39 1.510(10) . . no C38 H45 1.006(19) . . no C38 H46 0.911(15) . . no C39 C40 1.429(12) . . no C39 H47 0.973(15) . . no C39 H48 0.970(15) . . no C40 C41 1.554(19) . . no C40 C42 1.40(2) . . no C40 H49 0.946(13) . . no C40 H50 1.020(11) . . no C41 C42 1.095(18) . . no C44 C45 1.73(3) . . no C45 C46 1.53(3) . . no C46 C47 1.30(3) . . no C49 C50 1.83(3) . . no C51 C52 1.07(2) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C38 O37 C41 105.6(8) . . . no C38 O37 C42 106.9(10) . . . no C41 O37 C42 42.1(7) . . . no C44 O43 C47 100.2(12) . . . no C49 O48 C51 94.8(11) . . . no C49 O48 C53 99.4(13) . . . no C51 O48 C53 95.5(15) . . . no N12 N11 C19 103.7(6) . . . no N11 N12 C13 110.0(6) . . . no N11 N12 B2 120.0(5) . . . no C13 N12 B2 126.4(6) . . . no N25 N24 C32 104.6(6) . . . no N24 N25 C26 109.8(6) . . . no N24 N25 B2 119.7(5) . . . no C26 N25 B2 128.5(6) . . . no C4 C3 C10 113.0(5) . . . no C4 C3 B2 109.1(6) . . . no C4 C3 H1 106.4(7) . . . no C10 C3 B2 110.3(6) . . . no C10 C3 H1 111.2(7) . . . no B2 C3 H1 106.5(5) . . . no C3 C4 C5 113.6(6) . . . no C3 C4 H2 110.0(6) . . . no C3 C4 H3 112.2(6) . . . no C5 C4 H2 107.9(6) . . . no C5 C4 H3 109.0(7) . . . no H2 C4 H3 103.7(7) . . . no C4 C5 C6 114.1(6) . . . no C4 C5 H4 107.9(7) . . . no C4 C5 H5 107.3(7) . . . no C6 C5 H4 110.2(7) . . . no C6 C5 H5 108.4(7) . . . no H4 C5 H5 108.8(8) . . . no C5 C6 C7 114.0(6) . . . no C5 C6 H6 108.7(6) . . . no C5 C6 H7 109.6(7) . . . no C7 C6 H6 109.0(7) . . . no C7 C6 H7 108.8(6) . . . no H6 C6 H7 106.5(7) . . . no C6 C7 C8 112.1(5) . . . no C6 C7 B2 107.4(6) . . . no C6 C7 H8 106.4(7) . . . no C8 C7 B2 112.3(6) . . . no C8 C7 H8 110.3(7) . . . no B2 C7 H8 108.0(5) . . . no C7 C8 C9 116.2(7) . . . no C7 C8 H9 112.0(7) . . . no C7 C8 H10 108.0(7) . . . no C9 C8 H9 109.2(7) . . . no C9 C8 H10 105.0(7) . . . no H9 C8 H10 105.7(8) . . . no C8 C9 C10 114.9(6) . . . no C8 C9 H11 106.4(8) . . . no C8 C9 H12 111.0(8) . . . no C10 C9 H11 107.7(7) . . . no C10 C9 H12 109.6(8) . . . no H11 C9 H12 106.8(7) . . . no C3 C10 C9 116.8(6) . . . no C3 C10 H13 104.1(7) . . . no C3 C10 H14 106.5(7) . . . no C9 C10 H13 108.5(7) . . . no C9 C10 H14 112.2(8) . . . no H13 C10 H14 108.2(7) . . . no N12 C13 C14 107.5(7) . . . no N12 C13 H15 125.9(7) . . . no C14 C13 H15 126.5(7) . . . no C13 C14 C15 149.1(7) . . . no C13 C14 C19 103.9(6) . . . no C15 C14 C19 106.9(6) . . . no C14 C15 C16 106.9(6) . . . no C14 C15 C20 99.5(6) . . . no C14 C15 H16 114.0(7) . . . no C16 C15 C20 102.1(6) . . . no C16 C15 H16 115.4(7) . . . no C20 C15 H16 117.0(7) . . . no C15 C16 C17 101.9(6) . . . no C15 C16 H17 109.8(8) . . . no C15 C16 H18 111.8(7) . . . no C17 C16 H17 111.2(7) . . . no C17 C16 H18 114.1(8) . . . no H17 C16 H18 108.0(8) . . . no C16 C17 C18 105.1(6) . . . no C16 C17 H19 114.0(7) . . . no C16 C17 H20 112.0(7) . . . no C18 C17 H19 109.7(7) . . . no C18 C17 H20 109.4(7) . . . no H19 C17 H20 106.6(7) . . . no C17 C18 C19 105.7(6) . . . no C17 C18 C20 100.7(6) . . . no C17 C18 C23 117.2(6) . . . no C19 C18 C20 98.8(5) . . . no C19 C18 C23 116.4(6) . . . no C20 C18 C23 115.5(6) . . . no N11 C19 C14 114.9(7) . . . no N11 C19 C18 136.9(7) . . . no C14 C19 C18 108.2(6) . . . no C15 C20 C18 92.4(5) . . . no C15 C20 C21 113.9(6) . . . no C15 C20 C22 112.6(6) . . . no C18 C20 C21 113.9(6) . . . no C18 C20 C22 114.3(6) . . . no C21 C20 C22 109.1(6) . . . no C20 C21 H21 108.6(7) . . . no C20 C21 H22 110.5(7) . . . no C20 C21 H23 110.3(7) . . . no H21 C21 H22 110.0(8) . . . no H21 C21 H23 107.9(8) . . . no H22 C21 H23 109.5(8) . . . no C20 C22 H24 111.7(7) . . . no C20 C22 H25 110.0(6) . . . no C20 C22 H26 110.6(7) . . . no H24 C22 H25 109.7(9) . . . no H24 C22 H26 108.1(7) . . . no H25 C22 H26 106.7(8) . . . no C18 C23 H27 113.1(7) . . . no C18 C23 H28 113.5(8) . . . no C18 C23 H29 111.2(7) . . . no H27 C23 H28 107.2(8) . . . no H27 C23 H29 104.6(8) . . . no H28 C23 H29 106.7(8) . . . no N25 C26 C27 109.3(7) . . . no N25 C26 H30 126.0(8) . . . no C27 C26 H30 124.7(7) . . . no C26 C27 C28 149.8(8) . . . no C26 C27 C32 103.9(7) . . . no C28 C27 C32 105.8(7) . . . no C27 C28 C29 104.3(7) . . . no C27 C28 C33 100.5(6) . . . no C27 C28 H31 117.6(8) . . . no C29 C28 C33 98.1(7) . . . no C29 C28 H31 119.4(8) . . . no C33 C28 H31 113.8(7) . . . no C28 C29 C30 106.2(6) . . . no C28 C29 H32 109.6(7) . . . no C28 C29 H33 108.6(8) . . . no C30 C29 H32 113.2(9) . . . no C30 C29 H33 112.8(7) . . . no H32 C29 H33 106.3(8) . . . no C29 C30 C31 103.7(6) . . . no C29 C30 H34 113.7(7) . . . no C29 C30 H35 112.3(7) . . . no C31 C30 H34 111.1(7) . . . no C31 C30 H35 109.2(7) . . . no H34 C30 H35 106.9(8) . . . no C30 C31 C32 102.2(6) . . . no C30 C31 C33 99.4(6) . . . no C30 C31 C36 114.6(7) . . . no C32 C31 C33 99.1(6) . . . no C32 C31 C36 119.2(6) . . . no C33 C31 C36 119.0(6) . . . no N24 C32 C27 112.5(7) . . . no N24 C32 C31 137.3(7) . . . no C27 C32 C31 109.9(6) . . . no C28 C33 C31 95.7(6) . . . no C28 C33 C34 114.8(7) . . . no C28 C33 C35 110.7(7) . . . no C31 C33 C34 113.7(7) . . . no C31 C33 C35 112.3(7) . . . no C34 C33 C35 109.2(8) . . . no C33 C34 H36 110.9(9) . . . no C33 C34 H37 109.1(9) . . . no C33 C34 H38 111.6(9) . . . no H36 C34 H37 106.6(10) . . . no H36 C34 H38 109.2(10) . . . no H37 C34 H38 109.3(10) . . . no C33 C35 H39 110.3(9) . . . no C33 C35 H40 109.4(7) . . . no C33 C35 H41 108.4(9) . . . no H39 C35 H40 109.6(10) . . . no H39 C35 H41 109.4(9) . . . no H40 C35 H41 109.7(10) . . . no C31 C36 H42 109.5(8) . . . no C31 C36 H43 111.1(7) . . . no C31 C36 H44 112.2(8) . . . no H42 C36 H43 106.5(8) . . . no H42 C36 H44 106.8(8) . . . no H43 C36 H44 110.5(9) . . . no O37 C38 C39 104.9(6) . . . no O37 C38 H45 108.2(13) . . . no O37 C38 H46 116.2(13) . . . no C39 C38 H45 106.5(12) . . . no C39 C38 H46 112.6(12) . . . no H45 C38 H46 108.0(8) . . . no C38 C39 C40 105.2(7) . . . no C38 C39 H47 114.1(12) . . . no C38 C39 H48 110.1(12) . . . no C40 C39 H47 109.5(12) . . . no C40 C39 H48 112.0(12) . . . no H47 C39 H48 106.0(7) . . . no C39 C40 C41 98.1(10) . . . no C39 C40 C42 113.5(11) . . . no C39 C40 H49 112.8(11) . . . no C39 C40 H50 108.5(11) . . . no C41 C40 C42 43.1(8) . . . no C41 C40 H49 141.5(11) . . . no C41 C40 H50 86.1(10) . . . no C42 C40 H49 101.2(13) . . . no C42 C40 H50 116.2(13) . . . no H49 C40 H50 104.1(7) . . . no O37 C41 C40 97.5(10) . . . no O37 C41 C42 71.7(17) . . . no C40 C41 C42 60.8(16) . . . no O37 C42 C40 102.0(14) . . . no O37 C42 C41 66.2(16) . . . no C40 C42 C41 76.1(19) . . . no O43 C44 C45 98.0(15) . . . no C44 C45 C46 88(2) . . . no C45 C46 C47 99(3) . . . no O43 C47 C46 111(2) . . . no O48 C49 C50 118.7(13) . . . no O48 C51 C52 112(2) . . . no N12 B2 N25 104.0(4) . . . no N12 B2 C3 110.7(6) . . . no N12 B2 C7 110.1(6) . . . no N25 B2 C3 113.8(6) . . . no N25 B2 C7 113.0(6) . . . no C3 B2 C7 105.4(4) . . . no # The following lines may be used to test the character set of files sent by # network email or other means. They are not part of the CIF data archive. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ ############################################################################## # IUMSC CIF Archive file # ############################################################################## data_MSC98047 _audit_creation_method 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C46 H80 B1 K1 N4 O4' _chemical_formula_moiety ? _chemical_formula_weight 803.075 _cell_length_a 19.4597(19) _cell_length_b 21.273(2) _cell_length_c 10.8452(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4489.6(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 176 _cell_measurement_theta_min 9.61 _cell_measurement_theta_max 12.27 _cell_measurement_temperature 107. _exptl_crystal_colour colorless _exptl_crystal_description 'partially redisolved' _exptl_crystal_size_max '.30 .30 .35' _exptl_crystal_size_mid .30 _exptl_crystal_size_min .30 _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 0.1644 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature -166. _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_reflns_number 8532 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_min 3.05734 _diffrn_reflns_theta_max 24.9894 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 4 _diffrn_standards_decay_% 1.4 _diffrn_standards_interval_count 400 _reflns_number_total 7876 _reflns_number_gt 5181 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.179 0.25 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 5894 _refine_ls_number_parameters 506 _refine_ls_hydrogen_treatment 'fixed, idealized' _refine_ls_extinction_coef 0.00000060(7) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details ; absolute structure based on refinement using both possibilites ; _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_R_factor_gt 0.0707 _refine_ls_wR_factor_ref 0.0484 _refine_ls_goodness_of_fit_ref 1.4135 _refine_ls_shift/su_max 0.0215 _refine_diff_density_max 0.39 _refine_diff_density_min -0.34 _computing_data_collection 'NPS, local program' _computing_cell_refinement 'XTEL, local package' _computing_data_reduction 'XTEL, local package' _computing_structure_solution MULTAN78 _computing_structure_refinement 'XTEL, local package' _computing_molecular_graphics 'XTEL, local package' _computing_publication_material 'XTEL, local package' 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_disorder_group _atom_site_disorder_assembly K1 K 0.99402(6) 0.57352(5) 0.01939(9) 0.0199(3) Uani 1 0 . B2 B 1.0680(3) 0.6405(3) 0.3081(5) 0.0183(18) Uani 1 0 . C3 C 1.1013(2) 0.6749(2) 0.4284(4) 0.0178(16) Uani 1 0 . C4 C 1.1768(3) 0.6562(2) 0.4438(4) 0.0221(18) Uani 1 0 . C5 C 1.2223(3) 0.6657(2) 0.3305(5) 0.0241(17) Uani 1 0 . C6 C 1.1885(3) 0.6422(2) 0.2114(5) 0.0236(17) Uani 1 0 . C7 C 1.1135(2) 0.6637(2) 0.1947(4) 0.0166(15) Uani 1 0 . C8 C 1.1059(2) 0.7352(2) 0.1796(5) 0.0207(16) Uani 1 0 . C9 C 1.1197(3) 0.7739(2) 0.2948(5) 0.0270(18) Uani 1 0 . C10 C 1.0918(3) 0.7469(2) 0.4126(4) 0.0227(18) Uani 1 0 . N11 N 1.06947(18) 0.56650(17) 0.3240(3) 0.0146(12) Uani 1 0 . C12 C 1.0708(2) 0.5330(2) 0.4294(4) 0.0193(16) Uani 1 0 . C13 C 1.0637(2) 0.4695(2) 0.3999(4) 0.0180(16) Uani 1 0 . C14 C 1.0599(2) 0.4122(2) 0.4811(4) 0.0218(16) Uani 1 0 . C15 C 1.0243(3) 0.3602(2) 0.4063(5) 0.0242(18) Uani 1 0 . C16 C 1.0553(3) 0.3531(2) 0.2772(5) 0.0231(17) Uani 1 0 . C17 C 1.0438(2) 0.4118(2) 0.1947(5) 0.0219(16) Uani 1 0 . C18 C 1.0578(2) 0.4697(2) 0.2744(4) 0.0172(15) Uani 1 0 . C19 C 1.1294(3) 0.3906(2) 0.5287(5) 0.0294(18) Uani 1 0 . C20 C 1.0837(3) 0.4106(2) 0.0751(4) 0.0233(17) Uani 1 0 . C21 C 0.0598(3) 0.3571(2) 0.9901(5) 0.0328(19) Uani 1 0 . C22 C 1.1609(3) 0.4079(3) 0.0952(5) 0.036(2) Uani 1 0 . N23 N 0.98903(19) 0.65863(16) 0.2947(3) 0.0144(12) Uani 1 0 . C24 C 0.9437(3) 0.6683(2) 0.3853(4) 0.0200(16) Uani 1 0 . C25 C 0.8818(2) 0.6884(2) 0.3378(4) 0.0159(15) Uani 1 0 . C26 C 0.8156(3) 0.7061(2) 0.3959(4) 0.0234(18) Uani 1 0 . C27 C 0.7600(3) 0.7058(3) 0.2970(5) 0.039(2) Uani 1 0 . C28 C 0.7792(3) 0.7384(3) 0.1808(5) 0.036(2) Uani 1 0 . C29 C 0.8447(3) 0.7150(2) 0.1156(5) 0.0220(17) Uani 1 0 . C30 C 0.8940(2) 0.6897(2) 0.2108(4) 0.0149(15) Uani 1 0 . N31 N 0.95853(18) 0.67170(16) 0.1838(3) 0.0136(12) Uani 1 0 . C32 C 0.7960(3) 0.6651(3) 0.5038(6) 0.045(2) Uani 1 0 . C33 C 0.8333(2) 0.6709(2) 0.0048(5) 0.0248(17) Uani 1 0 . C34 C 0.8001(3) 0.7061(3) 0.8956(5) 0.0312(19) Uani 1 0 . C35 C 0.7889(3) 0.6140(3) 0.0363(6) 0.052(3) Uani 1 0 . N36 N 1.0611(2) 0.52772(18) 0.2246(3) 0.0158(13) Uani 1 0 . O37 O 1.0237(2) 0.67160(19) -0.1662(4) 0.0543(17) Uani 1 0 . C38 C 0.0920(3) 0.7008(3) 0.8288(6) 0.051(3) Uani 1 0 . C39 C 0.9759(4) 0.7214(4) -0.1894(11) 0.113(5) Uani 1 0 . C40 C 0.0123(4) 0.7771(3) 0.7711(6) 0.064(3) Uani 1 0 . C41 C 0.0809(3) 0.7704(3) 0.8309(6) 0.046(2) Uani 1 0 . O42 O 0.9324(2) 0.51534(18) 0.8251(3) 0.0497(16) Uani 1 0 . C43 C 0.9129(3) 0.5553(3) -0.2775(6) 0.051(3) Uani 1 0 . C44 C 0.9013(3) 0.5138(3) 0.6163(5) 0.048(2) Uani 1 0 . C45 C 0.8880(3) 0.4507(3) -0.3270(6) 0.047(2) Uani 1 0 . C46 C 0.9315(4) 0.4523(3) 0.7845(5) 0.049(2) Uani 1 0 . O47 O 0.1125(2) 0.54878(18) 0.8936(3) 0.0393(15) Uani 1 0 . C48 C 1.1141(3) 0.5359(3) -0.2348(5) 0.050(2) Uani 1 0 . C49 C 0.1874(3) 0.5413(3) 0.7254(5) 0.046(2) Uani 1 0 . C50 C 1.2253(3) 0.5215(3) -0.1604(6) 0.045(2) Uani 1 0 . C51 C 0.1821(3) 0.5525(3) 0.9366(5) 0.041(2) Uani 1 0 . O52 O 0.89580(17) 0.49861(17) 0.1397(3) 0.0272(12) Uani 1 0 . C53 C 0.8462(3) 0.4530(3) 0.1018(5) 0.031(2) Uani 1 0 . C54 C 0.7978(3) 0.4457(3) 0.2075(6) 0.048(2) Uani 1 0 . C55 C 0.8242(4) 0.4819(5) 0.3062(7) 0.116(4) Uani 1 0 . C56 C 0.8878(3) 0.5107(3) 0.2680(4) 0.0285(18) Uani 1 0 . H1 H 1.0766 0.6616 0.5005 0.0315 Uiso 1 0 . H2 H 1.1955 0.6808 0.5085 0.0353 Uiso 1 0 . H3 H 1.1784 0.6131 0.4647 0.0353 Uiso 1 0 . H4 H 1.2314 0.7094 0.3227 0.0363 Uiso 1 0 . H5 H 1.2635 0.6435 0.3431 0.0363 Uiso 1 0 . H6 H 1.2142 0.6577 0.1432 0.0372 Uiso 1 0 . H7 H 1.189 0.5977 0.2108 0.0372 Uiso 1 0 . H8 H 1.0962 0.6443 0.1218 0.0293 Uiso 1 0 . H9 H 1.1374 0.7483 0.1167 0.0327 Uiso 1 0 . H10 H 1.0604 0.7435 0.1527 0.0327 Uiso 1 0 . H11 H 1.1683 0.7785 0.3028 0.0403 Uiso 1 0 . H12 H 1.0998 0.8144 0.2826 0.0403 Uiso 1 0 . H13 H 1.0443 0.756 0.4167 0.0352 Uiso 1 0 . H14 H 1.1149 0.767 0.4797 0.0352 Uiso 1 0 . H15 H 1.0761 0.5496 0.5099 0.0322 Uiso 1 0 . H16 H 1.032 0.4218 0.5507 0.0337 Uiso 1 0 . H17 H 1.0282 0.3219 0.4484 0.0376 Uiso 1 0 . H18 H 0.9769 0.3713 0.3973 0.0376 Uiso 1 0 . H19 H 1.103 0.346 0.2856 0.0345 Uiso 1 0 . H20 H 1.0342 0.318 0.2385 0.0345 Uiso 1 0 . H21 H 0.9964 0.413 0.1744 0.0342 Uiso 1 0 . H22 H 1.1241 0.3558 0.5816 0.0424 Uiso 1 0 . H23 H 1.1573 0.378 0.459 0.0424 Uiso 1 0 . H24 H 1.1518 0.4239 0.5698 0.0424 Uiso 1 0 . H25 H 1.074 0.4489 0.034 0.0358 Uiso 1 0 . H26 H 1.0116 0.3602 -0.0228 0.0436 Uiso 1 0 . H27 H 1.0829 0.3601 -0.0866 0.0436 Uiso 1 0 . H28 H 1.0701 0.3177 0.0273 0.0436 Uiso 1 0 . H29 H 1.1727 0.3676 0.1258 0.0477 Uiso 1 0 . H30 H 1.1829 0.4141 0.0172 0.0477 Uiso 1 0 . H31 H 1.1741 0.4394 0.1504 0.0477 Uiso 1 0 . H32 H 0.9529 0.6625 0.4701 0.033 Uiso 1 0 . H33 H 0.8197 0.7478 0.4239 0.0388 Uiso 1 0 . H34 H 0.7499 0.6629 0.2786 0.0513 Uiso 1 0 . H35 H 0.7206 0.7251 0.3314 0.0513 Uiso 1 0 . H36 H 0.7421 0.7344 0.1244 0.0482 Uiso 1 0 . H37 H 0.7857 0.7821 0.1992 0.0482 Uiso 1 0 . H38 H 0.8665 0.7514 0.0832 0.0356 Uiso 1 0 . H39 H 0.7542 0.6784 0.5387 0.0586 Uiso 1 0 . H40 H 0.7929 0.6223 0.4792 0.0586 Uiso 1 0 . H41 H 0.8316 0.6681 0.5661 0.0586 Uiso 1 0 . H42 H 0.8763 0.656 0.979 0.0369 Uiso 1 0 . H43 H 0.8302 0.7388 -0.1301 0.0424 Uiso 1 0 . H44 H 0.7941 0.6772 -0.171 0.0424 Uiso 1 0 . H45 H 0.7574 0.7228 -0.0809 0.0424 Uiso 1 0 . H46 H 0.7428 0.6268 0.0522 0.0619 Uiso 1 0 . H47 H 0.7895 0.5849 0.9704 0.0619 Uiso 1 0 . H48 H 0.8068 0.5942 0.1089 0.0619 Uiso 1 0 . H49 H 1.1187 0.688 -0.1008 0.0601 Uiso 1 0 . H50 H 1.116 0.6886 -0.2438 0.0601 Uiso 1 0 . H51 H 0.9415 0.7089 0.7538 0.112 Uiso 1 0 . H52 H 0.9515 0.7307 -0.1109 0.112 Uiso 1 0 . H53 H 1.0162 0.7785 -0.3178 0.0733 Uiso 1 0 . H54 H 0.9897 0.816 -0.2047 0.0733 Uiso 1 0 . H55 H 0.0802 0.7865 0.9132 0.0571 Uiso 1 0 . H56 H 0.1161 0.7922 0.786 0.0571 Uiso 1 0 . H57 H 0.8728 0.5788 0.7422 0.0614 Uiso 1 0 . H58 H 0.9494 0.5844 -0.2955 0.0614 Uiso 1 0 . H59 H 0.8621 0.5274 -0.4288 0.0618 Uiso 1 0 . H60 H 0.94 0.5123 -0.4351 0.0618 Uiso 1 0 . H61 H 0.8406 0.446 -0.306 0.0629 Uiso 1 0 . H62 H 0.9012 0.418 -0.381 0.0629 Uiso 1 0 . H63 H 0.9766 0.438 0.7664 0.061 Uiso 1 0 . H64 H 0.9123 0.4258 -0.1525 0.061 Uiso 1 0 . H65 H 1.0959 0.4961 -0.2523 0.0626 Uiso 1 0 . H66 H 1.0863 0.5674 -0.2773 0.0626 Uiso 1 0 . H67 H 1.197 0.5141 -0.3434 0.0582 Uiso 1 0 . H68 H 1.1994 0.5834 -0.2991 0.0582 Uiso 1 0 . H69 H 1.2265 0.4766 -0.15 0.0559 Uiso 1 0 . H70 H 1.272 0.5363 -0.1578 0.0559 Uiso 1 0 . H71 H 1.195 0.5954 -0.0517 0.0515 Uiso 1 0 . H72 H 1.1861 0.5314 0.0151 0.0515 Uiso 1 0 . H73 H 0.8211 0.4683 0.0332 0.0452 Uiso 1 0 . H74 H 0.8674 0.4146 0.083 0.0452 Uiso 1 0 . H75 H 0.7548 0.4625 0.19 0.0651 Uiso 1 0 . H76 H 0.7929 0.4011 0.2256 0.0651 Uiso 1 0 . H77 H 0.7964 0.5033 0.3446 0.1685 Uiso 1 0 . H78 H 0.8429 0.4453 0.3679 0.1685 Uiso 1 0 . H79 H 0.9274 0.4976 0.3118 0.0412 Uiso 1 0 . H80 H 0.8803 0.5543 0.2811 0.0412 Uiso 1 0 . 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 K1 0.027(2) 0.0158(15) 0.0170(6) 0.0055(5) -0.0024(5) -0.0016(5) B2 0.017(3) 0.009(3) 0.029(3) 0.009(2) -0.004(3) -0.001(2) C3 0.016(3) 0.017(3) 0.021(3) 0.001(2) -0.001(2) -0.002(2) C4 0.025(4) 0.014(3) 0.027(3) 0.002(2) -0.006(2) -0.000(2) C5 0.023(3) 0.015(3) 0.034(3) 0.001(2) -0.008(2) 0.004(2) C6 0.018(3) 0.013(3) 0.040(3) -0.001(2) 0.005(2) 0.002(2) C7 0.020(3) 0.008(3) 0.022(3) 0.003(2) 0.002(2) -0.000(2) C8 0.018(3) 0.006(3) 0.038(3) -0.004(2) -0.002(2) 0.007(2) C9 0.025(4) 0.017(3) 0.039(3) 0.005(2) -0.009(3) 0.004(3) C10 0.022(3) 0.016(3) 0.030(3) 0.005(2) -0.003(2) -0.007(2) N11 0.019(3) 0.008(2) 0.017(2) 0.0002(18) -0.0004(17) 0.0006(18) C12 0.020(3) 0.020(3) 0.019(3) -0.001(2) -0.002(2) -0.003(2) C13 0.015(3) 0.015(3) 0.024(3) 0.000(2) 0.000(2) 0.000(2) C14 0.027(4) 0.012(3) 0.027(3) 0.000(2) -0.004(2) 0.007(2) C15 0.027(4) 0.017(3) 0.029(3) -0.001(2) 0.000(2) 0.005(2) C16 0.025(4) 0.006(3) 0.038(3) -0.008(2) -0.008(3) 0.000(2) C17 0.021(3) 0.012(3) 0.032(3) -0.001(2) -0.005(2) -0.002(2) C18 0.014(3) 0.011(3) 0.027(3) 0.002(2) 0.005(2) 0.004(2) C19 0.041(5) 0.015(3) 0.031(3) -0.002(2) -0.009(3) 0.003(2) C20 0.030(4) 0.014(3) 0.025(3) 0.003(2) -0.003(2) -0.002(2) C21 0.044(5) 0.021(4) 0.033(3) 0.008(3) -0.005(3) -0.001(3) C22 0.038(5) 0.036(5) 0.034(3) 0.001(3) 0.014(3) -0.003(3) N23 0.018(3) 0.008(2) 0.017(2) 0.0048(17) -0.0045(19) 0.0000(15) C24 0.024(3) 0.015(3) 0.021(3) 0.000(2) 0.002(2) -0.002(2) C25 0.016(3) 0.008(3) 0.023(3) -0.003(2) 0.004(2) -0.004(2) C26 0.025(4) 0.018(4) 0.027(3) -0.001(2) 0.009(2) -0.004(2) C27 0.021(4) 0.050(6) 0.044(4) 0.011(3) 0.008(3) 0.002(3) C28 0.026(4) 0.046(6) 0.037(4) 0.013(3) -0.003(3) 0.008(3) C29 0.021(3) 0.015(3) 0.030(3) -0.003(2) 0.001(2) 0.003(2) C30 0.014(3) 0.004(2) 0.027(3) -0.004(2) -0.002(2) -0.006(2) N31 0.015(3) 0.009(2) 0.017(2) -0.0034(17) -0.0027(17) -0.0032(17) C32 0.040(5) 0.042(5) 0.052(4) 0.005(3) 0.021(3) 0.010(3) C33 0.023(3) 0.022(4) 0.029(3) 0.003(2) -0.014(2) 0.000(2) C34 0.029(4) 0.030(4) 0.035(3) 0.003(3) -0.007(3) -0.002(3) C35 0.068(7) 0.030(5) 0.057(5) -0.017(3) -0.034(4) 0.010(3) N36 0.018(3) 0.010(2) 0.020(2) -0.0023(18) 0.0004(18) 0.0027(17) O37 0.050(5) 0.035(4) 0.078(4) 0.004(2) -0.000(2) 0.007(2) C38 0.035(5) 0.054(7) 0.064(5) -0.005(3) -0.005(3) 0.010(4) C39 0.035(5) 0.066(8) 0.238(13) -0.005(4) 0.001(6) 0.029(8) C40 0.072(8) 0.053(7) 0.066(5) 0.023(4) -0.008(4) 0.007(4) C41 0.047(5) 0.028(4) 0.063(5) 0.003(3) 0.005(3) 0.006(3) O42 0.072(6) 0.039(4) 0.038(3) 0.003(2) -0.020(2) -0.010(2) C43 0.049(6) 0.040(6) 0.063(5) 0.009(3) -0.018(3) -0.002(3) C44 0.057(6) 0.054(7) 0.032(3) 0.022(4) 0.002(3) 0.005(3) C45 0.036(5) 0.043(6) 0.064(5) -0.005(3) -0.005(3) -0.023(3) C46 0.065(7) 0.040(5) 0.041(4) 0.010(3) 0.015(3) 0.004(3) O47 0.040(4) 0.038(4) 0.039(3) 0.007(2) 0.010(2) 0.0000(19) C48 0.044(5) 0.075(8) 0.030(3) -0.010(4) 0.006(3) -0.013(3) C49 0.034(5) 0.055(7) 0.050(4) -0.003(3) 0.004(3) -0.011(3) C50 0.046(5) 0.038(5) 0.052(4) 0.008(3) 0.002(3) 0.008(3) C51 0.048(5) 0.042(6) 0.033(3) 0.008(3) -0.005(3) -0.002(3) O52 0.027(3) 0.030(3) 0.025(2) -0.0067(18) -0.0032(16) -0.0018(16) C53 0.036(4) 0.022(4) 0.036(3) 0.006(3) -0.012(3) 0.001(3) C54 0.039(5) 0.039(5) 0.068(5) -0.013(3) 0.013(3) -0.023(3) C55 0.105(10) 0.20(2) 0.044(4) -0.125(7) 0.028(4) -0.048(6) C56 0.026(4) 0.030(4) 0.030(3) 0.006(3) 0.001(2) -0.005(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O37 C38 1.468(6) . 1_654 no O37 C39 1.431(8) . . no O42 C43 1.451(7) . 1_556 no O42 C46 1.412(7) . . no O47 C48 1.420(6) . 1_456 no O47 C51 1.433(7) . . no O52 C53 1.429(6) . . no O52 C56 1.423(5) . . no N11 N36 1.367(5) . . no N11 C12 1.347(6) . . no N11 B2 1.585(6) . . no N23 N31 1.371(5) . . no N23 C24 1.336(6) . . no N23 B2 1.590(6) . . no N31 C30 1.345(5) . . no N36 C18 1.350(6) . . no C3 C4 1.532(6) . . no C3 C10 1.552(6) . . no C3 B2 1.630(7) . . no C3 H1 0.960(5) . . no C4 C5 1.527(7) . . no C4 H2 0.948(5) . . no C4 H3 0.944(5) . . no C5 C6 1.534(7) . . no C5 H4 0.951(5) . . no C5 H5 0.940(5) . . no C6 C7 1.541(6) . . no C6 H6 0.952(5) . . no C6 H7 0.945(5) . . no C7 C8 1.536(6) . . no C7 B2 1.594(7) . . no C7 H8 0.953(5) . . no C8 C9 1.521(7) . . no C8 H9 0.958(5) . . no C8 H10 0.949(5) . . no C9 C10 1.504(7) . . no C9 H11 0.954(5) . . no C9 H12 0.953(5) . . no C10 H13 0.946(5) . . no C10 H14 0.956(5) . . no C12 C13 1.395(6) . . no C12 H15 0.948(4) . . no C13 C14 1.507(6) . . no C13 C18 1.365(6) . . no C14 C15 1.536(6) . . no C14 C19 1.518(7) . . no C14 H16 0.952(5) . . no C15 C16 1.532(7) . . no C15 H17 0.937(5) . . no C15 H18 0.958(5) . . no C16 C17 1.551(6) . . no C16 H19 0.945(5) . . no C16 H20 0.951(5) . . no C17 C18 1.529(6) . . no C17 C20 1.512(7) . . no C17 H21 0.948(5) . . no C19 H22 0.942(5) . . no C19 H23 0.968(5) . . no C19 H24 0.944(5) . . no C20 C21 1.536(7) . 1_654 no C20 C22 1.519(7) . . no C20 H25 0.947(5) . . no C21 H26 0.951(6) . 1_456 no C21 H27 0.948(5) . 1_456 no C21 H28 0.952(5) . 1_456 no C22 H29 0.949(6) . . no C22 H30 0.957(5) . . no C22 H31 0.934(6) . . no C24 C25 1.378(6) . . no C24 H32 0.945(5) . . no C25 C26 1.483(6) . . no C25 C30 1.397(6) . . no C26 C27 1.524(7) . . no C26 C32 1.508(7) . . no C26 H33 0.942(5) . . no C27 C28 1.486(7) . . no C27 H34 0.953(6) . . no C27 H35 0.948(5) . . no C28 C29 1.540(7) . . no C28 H36 0.949(5) . . no C28 H37 0.960(6) . . no C29 C30 1.509(6) . . no C29 C33 1.540(7) . . no C29 H38 0.951(5) . . no C32 H39 0.941(6) . . no C32 H40 0.951(6) . . no C32 H41 0.970(6) . . no C33 C34 1.542(7) . 1_554 no C33 C35 1.527(7) . . no C33 H42 0.937(5) . 1_554 no C34 H43 0.950(5) . 1_556 no C34 H44 0.956(5) . 1_556 no C34 H45 0.940(5) . 1_556 no C35 H46 0.953(7) . . no C35 H47 0.944(6) . 1_554 no C35 H48 0.958(6) . . no C38 C41 1.496(8) . . no C38 H49 0.962(6) . 1_456 no C38 H50 0.952(7) . 1_456 no C39 C40 1.446(10) . 1_654 no C39 H51 0.948(10) . 1_554 no C39 H52 0.995(11) . . no C40 C41 1.491(9) . . no C40 H53 0.967(7) . 1_456 no C40 H54 0.972(7) . 1_456 no C41 H55 0.956(7) . . no C41 H56 0.961(6) . . no C43 C44 1.467(8) . 1_554 no C43 H57 0.951(6) . 1_554 no C43 H58 0.965(7) . . no C44 C45 1.499(8) . 1_556 no C44 H59 0.951(6) . 1_556 no C44 H60 0.938(6) . 1_556 no C45 C46 1.476(8) . 1_554 no C45 H61 0.957(6) . . no C45 H62 0.944(6) . . no C46 H63 0.950(7) . . no C46 H64 0.961(6) . 1_556 no C48 C49 1.495(8) . 1_654 no C48 H65 0.936(7) . . no C48 H66 0.977(7) . . no C49 C50 1.502(8) . 1_456 no C49 H67 0.962(6) . 1_456 no C49 H68 0.963(6) . 1_456 no C50 C51 1.500(8) . 1_654 no C50 H69 0.960(6) . . no C50 H70 0.964(6) . . no C51 H71 0.954(6) . 1_456 no C51 H72 0.965(6) . 1_456 no C53 C54 1.492(8) . . no C53 H73 0.947(5) . . no C53 H74 0.938(5) . . no C54 C55 1.416(8) . . no C54 H75 0.930(6) . . no C54 H76 0.973(6) . . no C55 C56 1.441(8) . . no C55 H77 0.821(10) . . no C55 H78 1.090(11) . . no C56 H79 0.948(5) . . no C56 H80 0.951(5) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C38 O37 C39 105.6(5) 1_654 . . no C43 O42 C46 108.3(4) 1_556 . . no C48 O47 C51 108.0(4) 1_456 . . no C53 O52 C56 109.3(4) . . . no N36 N11 C12 110.6(3) . . . no N36 N11 B2 120.8(4) . . . no C12 N11 B2 128.2(4) . . . no N31 N23 C24 109.2(4) . . . no N31 N23 B2 123.2(4) . . . no C24 N23 B2 127.4(4) . . . no N23 N31 C30 105.7(4) . . . no N11 N36 C18 104.0(4) . . . no C4 C3 C10 112.5(4) . . . no C4 C3 B2 110.6(4) . . . no C4 C3 H1 108.5(4) . . . no C10 C3 B2 107.9(4) . . . no C10 C3 H1 108.7(4) . . . no B2 C3 H1 108.7(4) . . . no C3 C4 C5 115.8(4) . . . no C3 C4 H2 107.8(4) . . . no C3 C4 H3 108.0(4) . . . no C5 C4 H2 107.5(4) . . . no C5 C4 H3 107.6(4) . . . no H2 C4 H3 110.1(5) . . . no C4 C5 C6 112.7(4) . . . no C4 C5 H4 108.0(5) . . . no C4 C5 H5 108.2(4) . . . no C6 C5 H4 108.8(4) . . . no C6 C5 H5 108.9(4) . . . no H4 C5 H5 110.2(5) . . . no C5 C6 C7 114.1(4) . . . no C5 C6 H6 108.5(4) . . . no C5 C6 H7 109.1(5) . . . no C7 C6 H6 107.6(4) . . . no C7 C6 H7 107.8(4) . . . no H6 C6 H7 109.7(5) . . . no C6 C7 C8 113.4(4) . . . no C6 C7 B2 110.1(4) . . . no C6 C7 H8 107.7(4) . . . no C8 C7 B2 109.6(4) . . . no C8 C7 H8 107.9(4) . . . no B2 C7 H8 108.0(4) . . . no C7 C8 C9 115.6(4) . . . no C7 C8 H9 107.7(4) . . . no C7 C8 H10 107.9(4) . . . no C9 C8 H9 108.3(4) . . . no C9 C8 H10 108.4(4) . . . no H9 C8 H10 108.9(5) . . . no C8 C9 C10 115.3(4) . . . no C8 C9 H11 107.8(5) . . . no C8 C9 H12 107.7(4) . . . no C10 C9 H11 108.7(4) . . . no C10 C9 H12 108.4(5) . . . no H11 C9 H12 108.8(5) . . . no C3 C10 C9 115.4(4) . . . no C3 C10 H13 108.3(4) . . . no C3 C10 H14 107.7(4) . . . no C9 C10 H13 108.3(4) . . . no C9 C10 H14 107.8(5) . . . no H13 C10 H14 109.3(5) . . . no N11 C12 C13 108.4(4) . . . no N11 C12 H15 125.9(5) . . . no C13 C12 H15 125.7(5) . . . no C12 C13 C14 130.9(4) . . . no C12 C13 C18 103.6(4) . . . no C14 C13 C18 125.5(4) . . . no C13 C14 C15 107.2(4) . . . no C13 C14 C19 113.5(4) . . . no C13 C14 H16 108.5(4) . . . no C15 C14 C19 111.3(4) . . . no C15 C14 H16 108.5(4) . . . no C19 C14 H16 107.7(4) . . . no C14 C15 C16 112.1(4) . . . no C14 C15 H17 109.4(4) . . . no C14 C15 H18 108.1(4) . . . no C16 C15 H17 109.2(5) . . . no C16 C15 H18 108.1(4) . . . no H17 C15 H18 109.9(5) . . . no C15 C16 C17 113.0(4) . . . no C15 C16 H19 108.3(4) . . . no C15 C16 H20 108.1(5) . . . no C17 C16 H19 109.1(4) . . . no C17 C16 H20 108.5(4) . . . no H19 C16 H20 109.8(5) . . . no C16 C17 C18 107.2(4) . . . no C16 C17 C20 114.0(4) . . . no C16 C17 H21 107.3(4) . . . no C18 C17 C20 114.0(4) . . . no C18 C17 H21 106.5(4) . . . no C20 C17 H21 107.5(4) . . . no N36 C18 C13 113.4(4) . . . no N36 C18 C17 121.3(4) . . . no C13 C18 C17 125.2(4) . . . no C14 C19 H22 110.3(5) . . . no C14 C19 H23 108.6(4) . . . no C14 C19 H24 110.2(4) . . . no H22 C19 H23 108.6(5) . . . no H22 C19 H24 110.7(5) . . . no H23 C19 H24 108.4(5) . . . no C17 C20 C21 111.8(4) . . 1_654 no C17 C20 C22 112.7(4) . . . no C17 C20 H25 106.8(4) . . . no C21 C20 C22 110.9(4) 1_654 . . no C21 C20 H25 107.1(4) 1_654 . . no C22 C20 H25 107.2(5) . . . no C20 C21 H26 109.6(5) 1_456 . 1_456 no C20 C21 H27 109.5(5) 1_456 . 1_456 no C20 C21 H28 109.6(5) 1_456 . 1_456 no H26 C21 H27 109.5(5) 1_456 . 1_456 no H26 C21 H28 109.2(6) 1_456 . 1_456 no H27 C21 H28 109.4(5) 1_456 . 1_456 no C20 C22 H29 108.9(5) . . . no C20 C22 H30 108.1(5) . . . no C20 C22 H31 109.7(5) . . . no H29 C22 H30 109.0(5) . . . no H29 C22 H31 110.9(6) . . . no H30 C22 H31 110.2(6) . . . no N23 C24 C25 110.5(4) . . . no N23 C24 H32 124.8(5) . . . no C25 C24 H32 124.8(5) . . . no C24 C25 C26 132.8(4) . . . no C24 C25 C30 103.1(4) . . . no C26 C25 C30 124.1(4) . . . no C25 C26 C27 108.4(4) . . . no C25 C26 C32 113.8(4) . . . no C25 C26 H33 107.6(4) . . . no C27 C26 C32 111.3(5) . . . no C27 C26 H33 106.9(5) . . . no C32 C26 H33 108.5(5) . . . no C26 C27 C28 114.7(5) . . . no C26 C27 H34 107.3(5) . . . no C26 C27 H35 107.2(5) . . . no C28 C27 H34 108.7(5) . . . no C28 C27 H35 109.5(5) . . . no H34 C27 H35 109.3(5) . . . no C27 C28 C29 116.5(4) . . . no C27 C28 H36 108.4(5) . . . no C27 C28 H37 108.0(5) . . . no C29 C28 H36 107.7(5) . . . no C29 C28 H37 107.4(5) . . . no H36 C28 H37 108.7(5) . . . no C28 C29 C30 109.1(4) . . . no C28 C29 C33 115.9(4) . . . no C28 C29 H38 106.1(5) . . . no C30 C29 C33 114.1(4) . . . no C30 C29 H38 105.0(4) . . . no C33 C29 H38 105.7(4) . . . no N31 C30 C25 111.6(4) . . . no N31 C30 C29 123.1(4) . . . no C25 C30 C29 125.0(4) . . . no C26 C32 H39 110.9(5) . . . no C26 C32 H40 110.7(5) . . . no C26 C32 H41 108.8(5) . . . no H39 C32 H40 110.2(6) . . . no H39 C32 H41 108.5(6) . . . no H40 C32 H41 107.7(6) . . . no C29 C33 C34 111.4(4) . . 1_554 no C29 C33 C35 112.9(4) . . . no C29 C33 H42 108.1(4) . . 1_554 no C34 C33 C35 108.7(4) 1_554 . . no C34 C33 H42 108.0(5) 1_554 . 1_554 no C35 C33 H42 107.6(5) . . 1_554 no C33 C34 H43 108.8(5) 1_556 . 1_556 no C33 C34 H44 108.7(5) 1_556 . 1_556 no C33 C34 H45 110.2(5) 1_556 . 1_556 no H43 C34 H44 109.0(5) 1_556 . 1_556 no H43 C34 H45 110.3(5) 1_556 . 1_556 no H44 C34 H45 109.8(5) 1_556 . 1_556 no C33 C35 H46 110.2(5) . . . no C33 C35 H47 110.0(6) . . 1_554 no C33 C35 H48 109.1(5) . . . no H46 C35 H47 109.7(6) . . 1_554 no H46 C35 H48 108.5(7) . . . no H47 C35 H48 109.3(6) 1_554 . . no O37 C38 C41 106.7(5) 1_456 . . no O37 C38 H49 109.9(6) 1_456 . 1_456 no O37 C38 H50 111.0(6) 1_456 . 1_456 no C41 C38 H49 110.3(6) . . 1_456 no C41 C38 H50 110.8(6) . . 1_456 no H49 C38 H50 108.2(6) 1_456 . 1_456 no O37 C39 C40 110.0(6) . . 1_654 no O37 C39 H51 111.5(8) . . 1_554 no O37 C39 H52 108.0(9) . . . no C40 C39 H51 112.5(10) 1_654 . 1_554 no C40 C39 H52 108.8(8) 1_654 . . no H51 C39 H52 105.9(7) 1_554 . . no C39 C40 C41 103.3(6) 1_456 . . no C39 C40 H53 111.0(8) 1_456 . 1_456 no C39 C40 H54 113.4(8) 1_456 . 1_456 no C41 C40 H53 111.5(7) . . 1_456 no C41 C40 H54 111.6(6) . . 1_456 no H53 C40 H54 106.2(6) 1_456 . 1_456 no C38 C41 C40 102.6(5) . . . no C38 C41 H55 111.8(6) . . . no C38 C41 H56 111.4(6) . . . no C40 C41 H55 111.2(6) . . . no C40 C41 H56 111.8(6) . . . no H55 C41 H56 108.0(6) . . . no O42 C43 C44 106.9(5) 1_554 . 1_554 no O42 C43 H57 110.6(6) 1_554 . 1_554 no O42 C43 H58 109.7(5) 1_554 . . no C44 C43 H57 111.6(6) 1_554 . 1_554 no C44 C43 H58 110.0(6) 1_554 . . no H57 C43 H58 108.1(6) 1_554 . . no C43 C44 C45 104.1(5) 1_556 . 1_556 no C43 C44 H59 110.2(6) 1_556 . 1_556 no C43 C44 H60 111.4(7) 1_556 . 1_556 no C45 C44 H59 110.1(6) 1_556 . 1_556 no C45 C44 H60 110.5(6) 1_556 . 1_556 no H59 C44 H60 110.4(6) 1_556 . 1_556 no C44 C45 C46 102.5(5) 1_554 . 1_554 no C44 C45 H61 111.0(6) 1_554 . . no C44 C45 H62 111.1(6) 1_554 . . no C46 C45 H61 111.1(6) 1_554 . . no C46 C45 H62 111.7(6) 1_554 . . no H61 C45 H62 109.4(6) . . . no O42 C46 C45 106.6(5) . . 1_556 no O42 C46 H63 110.9(6) . . . no O42 C46 H64 109.9(5) . . 1_556 no C45 C46 H63 110.6(6) 1_556 . . no C45 C46 H64 110.3(6) 1_556 . 1_556 no H63 C46 H64 108.5(6) . . 1_556 no O47 C48 C49 106.7(5) 1_654 . 1_654 no O47 C48 H65 111.5(5) 1_654 . . no O47 C48 H66 108.5(5) 1_654 . . no C49 C48 H65 111.8(6) 1_654 . . no C49 C48 H66 109.9(6) 1_654 . . no H65 C48 H66 108.4(6) . . . no C48 C49 C50 102.0(5) 1_456 . 1_456 no C48 C49 H67 111.2(6) 1_456 . 1_456 no C48 C49 H68 112.4(6) 1_456 . 1_456 no C50 C49 H67 112.1(6) 1_456 . 1_456 no C50 C49 H68 111.8(5) 1_456 . 1_456 no H67 C49 H68 107.4(6) 1_456 . 1_456 no C49 C50 C51 100.4(5) 1_654 . 1_654 no C49 C50 H69 112.8(6) 1_654 . . no C49 C50 H70 113.2(5) 1_654 . . no C51 C50 H69 111.7(5) 1_654 . . no C51 C50 H70 111.3(6) 1_654 . . no H69 C50 H70 107.4(6) . . . no O47 C51 C50 106.0(5) . . 1_456 no O47 C51 H71 110.2(5) . . 1_456 no O47 C51 H72 109.7(6) . . 1_456 no C50 C51 H71 111.5(6) 1_456 . 1_456 no C50 C51 H72 111.6(6) 1_456 . 1_456 no H71 C51 H72 107.8(5) 1_456 . 1_456 no O52 C53 C54 106.1(4) . . . no O52 C53 H73 110.0(5) . . . no O52 C53 H74 110.8(5) . . . no C54 C53 H73 108.4(5) . . . no C54 C53 H74 110.7(5) . . . no H73 C53 H74 110.8(5) . . . no C53 C54 C55 107.1(5) . . . no C53 C54 H75 111.8(6) . . . no C53 C54 H76 108.6(5) . . . no C55 C54 H75 105.8(6) . . . no C55 C54 H76 114.5(7) . . . no H75 C54 H76 109.1(6) . . . no C54 C55 C56 109.1(6) . . . no C54 C55 H77 116.5(8) . . . no C54 C55 H78 101.3(7) . . . no C56 C55 H77 118.5(8) . . . no C56 C55 H78 101.2(7) . . . no H77 C55 H78 107.7(7) . . . no O52 C56 C55 107.3(5) . . . no O52 C56 H79 110.4(4) . . . no O52 C56 H80 109.9(5) . . . no C55 C56 H79 115.5(6) . . . no C55 C56 H80 103.9(6) . . . no H79 C56 H80 109.6(5) . . . no N11 B2 N23 105.6(4) . . . no N11 B2 C3 110.5(4) . . . no N11 B2 C7 112.4(4) . . . no N23 B2 C3 110.4(4) . . . no N23 B2 C7 113.0(4) . . . no C3 B2 C7 105.0(4) . . . no # The following lines may be used to test the character set of files sent by # network email or other means. They are not part of the CIF data archive. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ ############################################################################## # IUMSC CIF Archive file # ############################################################################## data_MSC98102 _audit_creation_method 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C42 H68 B1 K1 N4 O3' _chemical_formula_moiety ? _chemical_formula_weight 726.936 _cell_length_a 12.445(5) _cell_length_b 17.492(7) _cell_length_c 11.194(4) _cell_angle_alpha 93.05(2) _cell_angle_beta 115.304(19) _cell_angle_gamma 69.30(2) _cell_volume 2046.9(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 38 _cell_measurement_theta_min 9.94 _cell_measurement_theta_max 12.07 _cell_measurement_temperature 103. _exptl_crystal_colour colorless _exptl_crystal_description 'irregular fragment' _exptl_crystal_size_max .35 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .30 _exptl_crystal_density_diffrn 1.179 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 0.1718 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 103. _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12419 _diffrn_reflns_av_R_equivalents 0.121 _diffrn_reflns_theta_min 3.03548 _diffrn_reflns_theta_max 28.0497 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 4 _diffrn_standards_decay_% .2 _diffrn_standards_interval_count 400 _reflns_number_total 7199 _reflns_number_gt 3556 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.179 0.25 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 3312 _refine_ls_number_parameters 637 _refine_ls_hydrogen_treatment constr _refine_ls_extinction_coef 0.00000083(17) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_R_factor_gt 0.072 _refine_ls_wR_factor_ref 0.0605 _refine_ls_goodness_of_fit_ref 1.8758 _refine_ls_shift/su_max 0.0387 _refine_diff_density_max 0.5 _refine_diff_density_min -0.61 _computing_data_collection 'NPS, local program' _computing_cell_refinement 'XTEL, local package' _computing_data_reduction 'XTEL, local package' _computing_structure_solution MULTAN78 _computing_structure_refinement 'XTEL, local package' _computing_molecular_graphics 'XTEL, local package' _computing_publication_material 'XTEL, local package' 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_disorder_group _atom_site_disorder_assembly K1 K 0.45658(10) 0.26739(7) 0.21997(11) 0.0278(6) Uani 1 0 . B2 B 0.7211(5) 0.2030(3) 0.0974(5) 0.023(3) Uani 1 0 . C3 C 0.5806(4) 0.2410(3) -0.0271(5) 0.022(2) Uani 1 0 . C4 C 0.5560(5) 0.1744(4) -0.1175(5) 0.031(3) Uani 1 0 . C5 C 0.6584(5) 0.1321(4) -0.1679(5) 0.029(3) Uani 1 0 . C6 C 0.7961(5) 0.1116(3) -0.0630(5) 0.029(3) Uani 1 0 . C7 C 0.8197(5) 0.1777(3) 0.0286(5) 0.026(3) Uani 1 0 . C8 C 0.8077(5) 0.2544(3) -0.0430(5) 0.030(3) Uani 1 0 . C9 C 0.6727(5) 0.3046(4) -0.1454(5) 0.035(3) Uani 1 0 . C10 C 0.5676(5) 0.3188(3) -0.0963(5) 0.030(3) Uani 1 0 . N11 N 0.6641(3) 0.3064(2) 0.2505(4) 0.024(2) Uani 1 0 . N12 N 0.7518(3) 0.2632(2) 0.2031(4) 0.026(2) Uani 1 0 . C13 C 0.8657(5) 0.2708(4) 0.2825(6) 0.037(3) Uani 1 0 . C14 C 0.8581(4) 0.3145(3) 0.3836(5) 0.030(3) Uani 1 0 . C15 C 0.9139(5) 0.3556(4) 0.5067(5) 0.044(3) Uani 1 0 . C16 C 0.8491(6) 0.4510(4) 0.4633(6) 0.044(3) Uani 1 0 . C17 C 0.7092(6) 0.4710(4) 0.4338(6) 0.045(3) Uani 1 0 . C18 C 0.7067(4) 0.3845(3) 0.4653(5) 0.031(3) Uani 1 0 . C19 C 0.7289(4) 0.3350(3) 0.3587(5) 0.028(2) Uani 1 0 . C20 C 0.8406(5) 0.3458(4) 0.5820(5) 0.041(3) Uani 1 0 . C21 C 0.8647(6) 0.3910(5) 0.7070(6) 0.050(4) Uani 1 0 . C22 C 0.8776(7) 0.2557(4) 0.6266(6) 0.040(3) Uani 1 0 . C23 C 0.5898(6) 0.3916(5) 0.4810(7) 0.041(3) Uani 1 0 . N24 N 0.6350(3) 0.1261(2) 0.2027(4) 0.0262(19) Uani 1 0 . N25 N 0.7366(3) 0.1259(2) 0.1766(4) 0.0249(19) Uani 1 0 . C26 C 0.8438(5) 0.0624(3) 0.2526(5) 0.031(3) Uani 1 0 . C27 C 0.8189(4) 0.0205(3) 0.3325(4) 0.025(2) Uani 1 0 . C28 C 0.8651(5) -0.0464(3) 0.4411(5) 0.031(3) Uani 1 0 . C29 C 0.8032(5) -0.1101(3) 0.3719(6) 0.039(3) Uani 1 0 . C30 C 0.6585(5) -0.0616(4) 0.3299(6) 0.045(3) Uani 1 0 . C31 C 0.6508(4) 0.0231(3) 0.3802(5) 0.035(3) Uani 1 0 . C32 C 0.6903(4) 0.0636(3) 0.2961(5) 0.022(2) Uani 1 0 . C33 C 0.7790(4) -0.0010(3) 0.5121(5) 0.030(2) Uani 1 0 . C34 C 0.8065(5) 0.0719(4) 0.5749(6) 0.038(3) Uani 1 0 . C35 C 0.7860(6) -0.0584(5) 0.6171(7) 0.045(3) Uani 1 0 . C36 C 0.5273(5) 0.0752(4) 0.3868(6) 0.045(3) Uani 1 0 . O37 O 0.3482(3) 0.3009(3) 0.3900(3) 0.049(2) Uani 1 0 . C38 C 0.3805(5) 0.2818(4) 0.5244(5) 0.051(3) Uani 1 0 . C39 C 0.2555(5) 0.3117(3) 0.5397(5) 0.037(3) Uani 1 0 . C40 C 0.1564(5) 0.3231(4) 0.3970(6) 0.047(3) Uani 1 0 . C41 C 0.2184(5) 0.3463(3) 0.3208(5) 0.042(3) Uani 1 0 . O42 O 0.2965(4) 0.4162(2) 0.0875(4) 0.067(2) Uani 1 0 . C43 C 0.1722(7) 0.4424(6) -0.0049(9) 0.164(6) Uani 1 0 . C44 C 0.1420(7) 0.5054(7) -0.1087(9) 0.174(6) Uani 1 0 . C45 C 0.2731(6) 0.5026(4) -0.0823(6) 0.071(4) Uani 1 0 . C46 C 0.3504(6) 0.4703(4) 0.0620(6) 0.060(4) Uani 1 0 . O47 O 0.2704(3) 0.2071(2) 0.0741(3) 0.042(2) Uani 1 0 . C48 C 0.1617(5) 0.1931(4) 0.0724(6) 0.054(3) Uani 1 0 . C49 C 0.1519(5) 0.1191(3) 0.0056(6) 0.038(3) Uani 1 0 . C50 C 0.2801(5) 0.0772(4) 0.0019(5) 0.041(3) Uani 1 0 . C51 C 0.3160(6) 0.1492(4) -0.0053(6) 0.059(4) Uani 1 0 . H1 H 0.516(4) 0.259(3) -0.008(4) 0.027(13) Uiso 1 0 . H2 H 0.564(4) 0.126(3) -0.063(4) 0.023(13) Uiso 1 0 . H3 H 0.477(4) 0.200(3) -0.200(4) 0.021(12) Uiso 1 0 . H4 H 0.655(4) 0.075(3) -0.184(4) 0.028(13) Uiso 1 0 . H5 H 0.636(3) 0.171(2) -0.241(4) 0.002(10) Uiso 1 0 . H6 H 0.818(3) 0.062(2) -0.012(4) -0.000(10) Uiso 1 0 . H7 H 0.852(4) 0.090(3) -0.108(5) 0.034(14) Uiso 1 0 . H8 H 0.896(4) 0.160(3) 0.081(4) 0.008(12) Uiso 1 0 . H9 H 0.832(3) 0.290(2) 0.019(4) -0.004(10) Uiso 1 0 . H10 H 0.871(5) 0.230(3) -0.089(5) 0.048(15) Uiso 1 0 . H11 H 0.668(4) 0.357(3) -0.167(4) 0.006(11) Uiso 1 0 . H12 H 0.643(4) 0.281(3) -0.238(4) 0.024(12) Uiso 1 0 . H13 H 0.478(4) 0.346(2) -0.182(4) 0.018(11) Uiso 1 0 . H14 H 0.563(4) 0.364(3) -0.039(4) 0.015(11) Uiso 1 0 . H15 H 0.923(4) 0.240(2) 0.283(4) 0.001(12) Uiso 1 0 . H16 H 1.013(4) 0.331(3) 0.560(4) 0.027(13) Uiso 1 0 . H17 H 0.893(4) 0.482(3) 0.529(4) 0.025(13) Uiso 1 0 . H18 H 0.844(5) 0.467(3) 0.391(6) 0.051(19) Uiso 1 0 . H19 H 0.682(5) 0.516(3) 0.493(5) 0.044(15) Uiso 1 0 . H20 H 0.642(4) 0.499(3) 0.331(4) 0.024(12) Uiso 1 0 . H21 H 0.969(5) 0.365(3) 0.775(5) 0.050(16) Uiso 1 0 . H22 H 0.848(4) 0.453(3) 0.680(4) 0.028(13) Uiso 1 0 . H23 H 0.808(9) 0.405(5) 0.749(9) 0.17(4) Uiso 1 0 . H24 H 0.780(6) 0.267(4) 0.618(6) 0.08(2) Uiso 1 0 . H25 H 0.885(4) 0.218(3) 0.562(4) 0.016(12) Uiso 1 0 . H26 H 0.963(5) 0.238(3) 0.698(5) 0.037(16) Uiso 1 0 . H27 H 0.588(4) 0.423(3) 0.554(4) 0.017(12) Uiso 1 0 . H28 H 0.514(5) 0.421(3) 0.401(5) 0.044(16) Uiso 1 0 . H29 H 0.605(6) 0.324(4) 0.507(6) 0.09(2) Uiso 1 0 . H30 H 0.904(5) 0.069(3) 0.263(6) 0.05(2) Uiso 1 0 . H31 H 0.955(4) -0.075(3) 0.498(4) 0.022(12) Uiso 1 0 . H32 H 0.820(5) -0.129(3) 0.299(5) 0.047(17) Uiso 1 0 . H33 H 0.842(4) -0.158(3) 0.436(4) 0.018(12) Uiso 1 0 . H34 H 0.609(4) -0.056(3) 0.232(5) 0.019(12) Uiso 1 0 . H35 H 0.626(4) -0.091(3) 0.373(4) 0.031(13) Uiso 1 0 . H36 H 0.884(4) 0.051(3) 0.666(4) 0.018(12) Uiso 1 0 . H37 H 0.789(3) 0.109(2) 0.512(4) -0.002(10) Uiso 1 0 . H38 H 0.739(5) 0.103(3) 0.613(5) 0.043(15) Uiso 1 0 . H39 H 0.741(6) -0.028(4) 0.647(6) 0.06(2) Uiso 1 0 . H40 H 0.769(4) -0.108(3) 0.584(4) 0.021(13) Uiso 1 0 . H41 H 0.872(5) -0.087(3) 0.701(5) 0.042(15) Uiso 1 0 . H42 H 0.531(5) 0.129(4) 0.421(5) 0.053(19) Uiso 1 0 . H43 H 0.465(4) 0.093(3) 0.297(4) 0.012(12) Uiso 1 0 . H44 H 0.529(4) 0.041(3) 0.441(4) 0.023(13) Uiso 1 0 . H45 H 0.42 0.2238 0.5492 0.054 Uiso 1 0 . H46 H 0.435 0.3076 0.5818 0.054 Uiso 1 0 . H47 H 0.254 0.2734 0.5926 0.0403 Uiso 1 0 . H48 H 0.2442 0.3632 0.575 0.0403 Uiso 1 0 . H49 H 0.1409 0.2735 0.3732 0.0459 Uiso 1 0 . H50 H 0.0773 0.3658 0.3835 0.0459 Uiso 1 0 . H51 H 0.199 0.4028 0.3147 0.0448 Uiso 1 0 . H52 H 0.1849 0.3302 0.2318 0.0448 Uiso 1 0 . H53 H 0.1555 0.3953 -0.0526 0.1108 Uiso 1 0 . H54 H 0.1151 0.4592 0.0362 0.1108 Uiso 1 0 . H55 H 0.0976 0.5041 -0.1931 0.1225 Uiso 1 0 . H56 H 0.1032 0.5628 -0.0837 0.1225 Uiso 1 0 . H57 H 0.301 0.4647 -0.1357 0.0723 Uiso 1 0 . H58 H 0.2754 0.5539 -0.099 0.0723 Uiso 1 0 . H59 H 0.3502 0.5135 0.1171 0.0706 Uiso 1 0 . H60 H 0.4399 0.4399 0.0798 0.0706 Uiso 1 0 . H61 H 0.1757 0.1858 0.1613 0.0634 Uiso 1 0 . H62 H 0.0883 0.2403 0.0258 0.0634 Uiso 1 0 . H63 H 0.1381 0.0846 0.0546 0.0555 Uiso 1 0 . H64 H 0.0842 0.1343 -0.0822 0.0555 Uiso 1 0 . H65 H 0.3405 0.0385 0.0768 0.0503 Uiso 1 0 . H66 H 0.2708 0.0484 -0.0772 0.0503 Uiso 1 0 . H67 H 0.2747 0.173 -0.095 0.0535 Uiso 1 0 . H68 H 0.4043 0.1317 0.0279 0.0535 Uiso 1 0 . 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 K1 0.020(2) 0.036(8) 0.031(3) -0.0144(5) 0.0176(5) -0.0063(6) B2 0.026(4) 0.027(7) 0.020(4) -0.008(3) 0.019(3) -0.006(3) C3 0.018(3) 0.033(8) 0.024(3) -0.011(2) 0.017(2) -0.010(2) C4 0.025(4) 0.041(10) 0.023(4) -0.012(3) 0.015(3) -0.002(3) C5 0.037(5) 0.031(8) 0.023(4) -0.012(3) 0.021(3) -0.008(3) C6 0.024(4) 0.037(9) 0.024(4) -0.010(3) 0.016(3) -0.004(3) C7 0.013(3) 0.037(9) 0.023(3) -0.004(2) 0.009(3) -0.003(3) C8 0.036(5) 0.038(9) 0.028(4) -0.020(3) 0.025(3) -0.013(3) C9 0.037(5) 0.033(8) 0.031(4) -0.020(3) 0.021(3) -0.004(3) C10 0.026(4) 0.035(9) 0.026(4) -0.012(3) 0.015(3) -0.004(3) N11 0.021(3) 0.035(9) 0.027(3) -0.009(2) 0.020(2) -0.008(2) N12 0.019(3) 0.034(8) 0.026(3) -0.011(2) 0.016(2) -0.004(2) C13 0.015(3) 0.059(14) 0.045(5) -0.016(3) 0.021(3) -0.010(3) C14 0.022(3) 0.049(12) 0.025(4) -0.017(3) 0.016(2) -0.013(3) C15 0.028(4) 0.070(17) 0.036(4) -0.025(3) 0.021(3) -0.012(3) C16 0.061(7) 0.045(11) 0.031(4) -0.036(3) 0.029(3) -0.015(3) C17 0.051(6) 0.043(11) 0.040(5) -0.014(3) 0.027(3) -0.010(3) C18 0.027(4) 0.037(9) 0.032(4) -0.017(3) 0.015(3) -0.013(3) C19 0.025(4) 0.037(9) 0.019(3) -0.017(2) 0.013(2) -0.005(2) C20 0.039(5) 0.058(14) 0.034(4) -0.026(3) 0.026(3) -0.016(3) C21 0.051(7) 0.075(18) 0.034(5) -0.039(4) 0.027(3) -0.026(4) C22 0.052(7) 0.035(9) 0.035(5) -0.021(3) 0.024(3) -0.013(3) C23 0.025(4) 0.067(16) 0.040(5) -0.014(3) 0.018(3) -0.022(4) N24 0.014(2) 0.036(9) 0.026(3) -0.0127(19) 0.0150(19) -0.000(2) N25 0.015(3) 0.033(8) 0.021(3) -0.009(2) 0.0096(19) -0.000(2) C26 0.023(4) 0.041(10) 0.023(3) -0.016(3) 0.013(3) -0.003(3) C27 0.026(4) 0.025(6) 0.020(3) -0.011(2) 0.012(2) -0.004(2) C28 0.020(3) 0.041(10) 0.028(4) -0.009(3) 0.013(2) -0.005(3) C29 0.051(6) 0.028(8) 0.030(4) -0.013(3) 0.022(3) 0.000(3) C30 0.035(5) 0.050(12) 0.030(4) -0.021(3) 0.012(3) 0.001(3) C31 0.029(4) 0.036(9) 0.033(4) -0.016(3) 0.020(3) 0.002(3) C32 0.015(3) 0.032(8) 0.023(3) -0.009(2) 0.015(2) -0.004(2) C33 0.027(4) 0.032(8) 0.025(4) -0.008(2) 0.017(2) 0.001(2) C34 0.038(5) 0.040(10) 0.023(4) -0.017(3) 0.015(3) 0.000(3) C35 0.035(5) 0.041(10) 0.037(5) -0.011(3) 0.017(3) 0.010(3) C36 0.030(5) 0.051(13) 0.033(5) -0.011(3) 0.021(3) 0.016(3) O37 0.026(3) 0.09(2) 0.026(3) -0.019(2) 0.0196(18) -0.005(2) C38 0.038(5) 0.076(18) 0.026(4) -0.016(3) 0.016(3) -0.007(3) C39 0.030(4) 0.041(10) 0.037(4) -0.014(3) 0.021(3) -0.001(3) C40 0.029(4) 0.053(13) 0.044(5) -0.013(3) 0.024(3) 0.007(3) C41 0.039(5) 0.044(11) 0.031(4) -0.017(3) 0.017(3) -0.002(3) O42 0.043(5) 0.059(14) 0.058(6) -0.007(2) 0.023(2) 0.025(2) C43 0.054(7) 0.17(4) 0.106(11) -0.038(6) 0.001(5) 0.091(7) C44 0.056(8) 0.19(4) 0.121(13) -0.016(6) 0.023(5) 0.107(7) C45 0.061(8) 0.063(15) 0.057(6) -0.022(4) 0.027(4) 0.013(4) C46 0.068(8) 0.041(10) 0.057(6) -0.027(4) 0.027(4) -0.008(3) O47 0.038(4) 0.056(13) 0.040(4) -0.033(2) 0.0257(19) -0.018(2) C48 0.024(4) 0.064(16) 0.081(8) -0.023(3) 0.030(3) -0.017(4) C49 0.031(4) 0.040(10) 0.055(6) -0.019(3) 0.026(3) -0.019(3) C50 0.042(5) 0.049(12) 0.034(4) -0.019(3) 0.018(3) -0.017(3) C51 0.061(7) 0.079(19) 0.051(6) -0.050(4) 0.038(4) -0.029(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O37 C38 1.406(6) . . no O37 C41 1.390(6) . . no O42 C43 1.362(8) . . no O42 C46 1.438(7) . . no O47 C48 1.449(5) . . no O47 C51 1.437(7) . . no N11 N12 1.383(5) . . no N11 C19 1.323(6) . . no N12 C13 1.364(6) . . no N12 B2 1.557(7) . . no N24 N25 1.412(5) . . no N24 C32 1.318(6) . . no N25 C26 1.349(6) . . no N25 B2 1.562(6) . . no C3 C4 1.528(7) . . no C3 C10 1.527(7) . . no C3 B2 1.623(7) . . no C3 H1 0.87(5) . . no C4 C5 1.547(7) . . no C4 H2 1.03(4) . . no C4 H3 0.99(4) . . no C5 C6 1.528(7) . . no C5 H4 1.02(5) . . no C5 H5 0.97(4) . . no C6 C7 1.527(7) . . no C6 H6 0.95(4) . . no C6 H7 0.99(5) . . no C7 C8 1.527(7) . . no C7 B2 1.638(7) . . no C7 H8 0.82(4) . . no C8 C9 1.525(7) . . no C8 H9 0.94(4) . . no C8 H10 1.08(5) . . no C9 C10 1.564(6) . . no C9 H11 0.93(4) . . no C9 H12 1.05(4) . . no C10 H13 1.07(4) . . no C10 H14 1.00(4) . . no C13 C14 1.349(7) . . no C13 H15 0.72(4) . . no C14 C15 1.526(7) . . no C14 C19 1.419(6) . . no C15 C16 1.573(8) . . no C15 C20 1.535(7) . . no C15 H16 1.04(4) . . no C16 C17 1.535(8) . . no C16 H17 0.98(5) . . no C16 H18 0.84(6) . . no C17 C18 1.585(7) . . no C17 H19 1.06(5) . . no C17 H20 1.10(4) . . no C18 C19 1.502(7) . . no C18 C20 1.542(7) . . no C18 C23 1.500(7) . . no C20 C21 1.537(8) . . no C20 C22 1.524(8) . . no C21 H21 1.11(5) . . no C21 H22 1.07(5) . . no C21 H23 0.96(10) . . no C22 H24 1.12(6) . . no C22 H25 0.97(4) . . no C22 H26 0.97(5) . . no C23 H27 0.97(5) . . no C23 H28 0.97(5) . . no C23 H29 1.16(7) . . no C26 C27 1.379(7) . . no C26 H30 0.76(5) . . no C27 C28 1.502(7) . . no C27 C32 1.385(6) . . no C28 C29 1.562(7) . . no C28 C33 1.571(7) . . no C28 H31 0.97(4) . . no C29 C30 1.557(8) . . no C29 H32 0.94(5) . . no C29 H33 0.97(4) . . no C30 C31 1.542(8) . . no C30 H34 0.99(4) . . no C30 H35 1.01(5) . . no C31 C32 1.531(6) . . no C31 C33 1.574(7) . . no C31 C36 1.515(7) . . no C33 C34 1.499(7) . . no C33 C35 1.541(7) . . no C34 H36 1.03(4) . . no C34 H37 0.88(4) . . no C34 H38 1.07(5) . . no C35 H39 0.79(6) . . no C35 H40 0.99(5) . . no C35 H41 1.04(5) . . no C36 H42 1.01(6) . . no C36 H43 0.95(4) . . no C36 H44 0.86(5) . . no C38 C39 1.538(7) . . no C38 H45 0.953(6) . . no C38 H46 0.943(6) . . no C39 C40 1.512(7) . . no C39 H47 0.926(5) . . no C39 H48 0.953(6) . . no C40 C41 1.519(7) . . no C40 H49 0.955(6) . . no C40 H50 0.957(5) . . no C41 H51 0.929(6) . . no C41 H52 0.972(5) . . no C43 C44 1.475(10) . . no C43 H53 0.993(11) . . no C43 H54 0.959(9) . . no C44 C45 1.511(9) . . no C44 H55 0.871(10) . . no C44 H56 1.030(12) . . no C45 C46 1.496(8) . . no C45 H57 0.944(7) . . no C45 H58 0.938(6) . . no C46 H59 0.950(6) . . no C46 H60 0.983(6) . . no C48 C49 1.476(7) . . no C48 H61 0.941(6) . . no C48 H62 0.945(6) . . no C49 C50 1.521(7) . . no C49 H63 0.939(5) . . no C49 H64 0.953(6) . . no C50 C51 1.494(8) . . no C50 H65 0.943(6) . . no C50 H66 0.978(5) . . no C51 H67 0.948(6) . . no C51 H68 0.931(6) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C38 O37 C41 110.4(4) . . . no C43 O42 C46 106.4(5) . . . no C48 O47 C51 106.5(4) . . . no N12 N11 C19 105.3(3) . . . no N11 N12 C13 108.4(4) . . . no N11 N12 B2 120.4(3) . . . no C13 N12 B2 129.8(4) . . . no N25 N24 C32 102.9(3) . . . no N24 N25 C26 109.5(4) . . . no N24 N25 B2 119.5(4) . . . no C26 N25 B2 129.3(4) . . . no C4 C3 C10 114.8(4) . . . no C4 C3 B2 109.5(4) . . . no C4 C3 H1 104(3) . . . no C10 C3 B2 109.8(4) . . . no C10 C3 H1 102(3) . . . no B2 C3 H1 116(3) . . . no C3 C4 C5 115.0(4) . . . no C3 C4 H2 109(2) . . . no C3 C4 H3 109(3) . . . no C5 C4 H2 102(2) . . . no C5 C4 H3 104(2) . . . no H2 C4 H3 119(3) . . . no C4 C5 C6 114.7(4) . . . no C4 C5 H4 105(3) . . . no C4 C5 H5 103(2) . . . no C6 C5 H4 102(2) . . . no C6 C5 H5 112(2) . . . no H4 C5 H5 121(3) . . . no C5 C6 C7 115.5(4) . . . no C5 C6 H6 106(2) . . . no C5 C6 H7 107(3) . . . no C7 C6 H6 110(2) . . . no C7 C6 H7 117(3) . . . no H6 C6 H7 99(3) . . . no C6 C7 C8 112.9(4) . . . no C6 C7 B2 109.9(4) . . . no C6 C7 H8 107(3) . . . no C8 C7 B2 109.9(4) . . . no C8 C7 H8 102(3) . . . no B2 C7 H8 115(3) . . . no C7 C8 C9 114.8(4) . . . no C7 C8 H9 110(2) . . . no C7 C8 H10 103(3) . . . no C9 C8 H9 105(2) . . . no C9 C8 H10 112(3) . . . no H9 C8 H10 113(3) . . . no C8 C9 C10 114.1(4) . . . no C8 C9 H11 110(2) . . . no C8 C9 H12 115(2) . . . no C10 C9 H11 106(2) . . . no C10 C9 H12 108(2) . . . no H11 C9 H12 104(3) . . . no C3 C10 C9 113.3(4) . . . no C3 C10 H13 114(2) . . . no C3 C10 H14 110(2) . . . no C9 C10 H13 106(2) . . . no C9 C10 H14 113(2) . . . no H13 C10 H14 100(3) . . . no N12 C13 C14 110.9(5) . . . no N12 C13 H15 117(3) . . . no C14 C13 H15 126(3) . . . no C13 C14 C15 152.5(4) . . . no C13 C14 C19 102.7(4) . . . no C15 C14 C19 104.7(4) . . . no C14 C15 C16 106.7(5) . . . no C14 C15 C20 99.8(4) . . . no C14 C15 H16 116(2) . . . no C16 C15 C20 100.2(5) . . . no C16 C15 H16 117(2) . . . no C20 C15 H16 115(2) . . . no C15 C16 C17 103.9(4) . . . no C15 C16 H17 112(3) . . . no C15 C16 H18 117(4) . . . no C17 C16 H17 116(3) . . . no C17 C16 H18 103(4) . . . no H17 C16 H18 105(4) . . . no C16 C17 C18 103.4(5) . . . no C16 C17 H19 110(3) . . . no C16 C17 H20 113(2) . . . no C18 C17 H19 114(3) . . . no C18 C17 H20 112(2) . . . no H19 C17 H20 104(3) . . . no C17 C18 C19 104.7(4) . . . no C17 C18 C20 100.2(4) . . . no C17 C18 C23 113.0(5) . . . no C19 C18 C20 99.3(4) . . . no C19 C18 C23 116.6(4) . . . no C20 C18 C23 120.5(5) . . . no N11 C19 C14 112.7(4) . . . no N11 C19 C18 138.9(4) . . . no C14 C19 C18 108.4(4) . . . no C15 C20 C18 95.7(4) . . . no C15 C20 C21 112.7(5) . . . no C15 C20 C22 111.4(5) . . . no C18 C20 C21 115.4(5) . . . no C18 C20 C22 114.2(5) . . . no C21 C20 C22 107.2(5) . . . no C20 C21 H21 108(3) . . . no C20 C21 H22 109(2) . . . no C20 C21 H23 123(6) . . . no H21 C21 H22 104(3) . . . no H21 C21 H23 116(6) . . . no H22 C21 H23 94(6) . . . no C20 C22 H24 92(3) . . . no C20 C22 H25 116(2) . . . no C20 C22 H26 106(3) . . . no H24 C22 H25 104(4) . . . no H24 C22 H26 136(4) . . . no H25 C22 H26 104(4) . . . no C18 C23 H27 109(2) . . . no C18 C23 H28 110(3) . . . no C18 C23 H29 104(3) . . . no H27 C23 H28 108(4) . . . no H27 C23 H29 111(4) . . . no H28 C23 H29 116(4) . . . no N25 C26 C27 109.6(4) . . . no N25 C26 H30 112(4) . . . no C27 C26 H30 132(4) . . . no C26 C27 C28 149.8(5) . . . no C26 C27 C32 102.6(4) . . . no C28 C27 C32 107.5(4) . . . no C27 C28 C29 105.5(4) . . . no C27 C28 C33 99.4(4) . . . no C27 C28 H31 123(3) . . . no C29 C28 C33 101.3(4) . . . no C29 C28 H31 109(3) . . . no C33 C28 H31 116(3) . . . no C28 C29 C30 102.9(4) . . . no C28 C29 H32 113(3) . . . no C28 C29 H33 107(3) . . . no C30 C29 H32 112(3) . . . no C30 C29 H33 115(2) . . . no H32 C29 H33 106(4) . . . no C29 C30 C31 104.9(4) . . . no C29 C30 H34 111(2) . . . no C29 C30 H35 110(3) . . . no C31 C30 H34 111(3) . . . no C31 C30 H35 111(3) . . . no H34 C30 H35 109(4) . . . no C30 C31 C32 104.8(4) . . . no C30 C31 C33 101.3(4) . . . no C30 C31 C36 116.5(5) . . . no C32 C31 C33 97.7(3) . . . no C32 C31 C36 115.4(4) . . . no C33 C31 C36 118.4(5) . . . no N24 C32 C27 115.3(4) . . . no N24 C32 C31 137.0(4) . . . no C27 C32 C31 107.7(4) . . . no C28 C33 C31 94.1(4) . . . no C28 C33 C34 113.5(4) . . . no C28 C33 C35 113.1(5) . . . no C31 C33 C34 113.3(4) . . . no C31 C33 C35 113.5(4) . . . no C34 C33 C35 108.9(5) . . . no C33 C34 H36 108(2) . . . no C33 C34 H37 109(2) . . . no C33 C34 H38 109(3) . . . no H36 C34 H37 130(3) . . . no H36 C34 H38 96(3) . . . no H37 C34 H38 103(4) . . . no C33 C35 H39 103(5) . . . no C33 C35 H40 114(3) . . . no C33 C35 H41 120(3) . . . no H39 C35 H40 118(5) . . . no H39 C35 H41 103(5) . . . no H40 C35 H41 98(4) . . . no C31 C36 H42 111(3) . . . no C31 C36 H43 106(3) . . . no C31 C36 H44 98(3) . . . no H42 C36 H43 101(4) . . . no H42 C36 H44 115(4) . . . no H43 C36 H44 126(4) . . . no O37 C38 C39 107.4(4) . . . no O37 C38 H45 110.7(5) . . . no O37 C38 H46 112.2(5) . . . no C39 C38 H45 107.8(5) . . . no C39 C38 H46 109.1(5) . . . no H45 C38 H46 109.4(5) . . . no C38 C39 C40 102.0(4) . . . no C38 C39 H47 111.8(5) . . . no C38 C39 H48 109.5(5) . . . no C40 C39 H47 112.3(5) . . . no C40 C39 H48 110.1(5) . . . no H47 C39 H48 110.8(5) . . . no C39 C40 C41 102.3(4) . . . no C39 C40 H49 110.8(5) . . . no C39 C40 H50 111.2(5) . . . no C41 C40 H49 112.5(5) . . . no C41 C40 H50 111.7(5) . . . no H49 C40 H50 108.3(5) . . . no O37 C41 C40 105.4(4) . . . no O37 C41 H51 113.4(5) . . . no O37 C41 H52 110.3(5) . . . no C40 C41 H51 110.3(5) . . . no C40 C41 H52 108.2(5) . . . no H51 C41 H52 109.1(5) . . . no O42 C43 C44 112.7(6) . . . no O42 C43 H53 108.8(8) . . . no O42 C43 H54 111.5(8) . . . no C44 C43 H53 105.4(8) . . . no C44 C43 H54 112.7(8) . . . no H53 C43 H54 105.2(7) . . . no C43 C44 C45 102.2(6) . . . no C43 C44 H55 122.8(11) . . . no C43 C44 H56 108.9(8) . . . no C45 C44 H55 110.3(8) . . . no C45 C44 H56 101.7(8) . . . no H55 C44 H56 108.8(8) . . . no C44 C45 C46 102.7(5) . . . no C44 C45 H57 106.9(7) . . . no C44 C45 H58 114.0(7) . . . no C46 C45 H57 111.0(6) . . . no C46 C45 H58 111.2(6) . . . no H57 C45 H58 110.8(6) . . . no O42 C46 C45 106.2(5) . . . no O42 C46 H59 112.3(6) . . . no O42 C46 H60 110.4(5) . . . no C45 C46 H59 111.8(6) . . . no C45 C46 H60 109.5(6) . . . no H59 C46 H60 106.7(6) . . . no O47 C48 C49 108.6(4) . . . no O47 C48 H61 107.6(5) . . . no O47 C48 H62 107.6(5) . . . no C49 C48 H61 111.2(6) . . . no C49 C48 H62 111.3(5) . . . no H61 C48 H62 110.5(6) . . . no C48 C49 C50 104.5(4) . . . no C48 C49 H63 110.5(5) . . . no C48 C49 H64 110.4(5) . . . no C50 C49 H63 110.8(5) . . . no C50 C49 H64 110.7(5) . . . no H63 C49 H64 109.9(5) . . . no C49 C50 C51 101.4(5) . . . no C49 C50 H65 112.9(5) . . . no C49 C50 H66 111.0(5) . . . no C51 C50 H65 113.0(5) . . . no C51 C50 H66 111.0(5) . . . no H65 C50 H66 107.6(5) . . . no O47 C51 C50 106.6(4) . . . no O47 C51 H67 109.8(6) . . . no O47 C51 H68 111.1(5) . . . no C50 C51 H67 108.8(5) . . . no C50 C51 H68 109.2(6) . . . no H67 C51 H68 111.2(5) . . . no N12 B2 N25 104.7(4) . . . no N12 B2 C3 114.1(4) . . . no N12 B2 C7 111.4(4) . . . no N25 B2 C3 111.9(4) . . . no N25 B2 C7 110.7(4) . . . no C3 B2 C7 104.3(4) . . . no # The following lines may be used to test the character set of files sent by # network email or other means. They are not part of the CIF data archive. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ ############################################################################## # IUMSC CIF Archive file # ############################################################################## data_MSC98106 _audit_creation_method 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C30 H44 B1 N4 Tl1' _chemical_formula_moiety 'C30 H44 B1 N4 Tl1' _chemical_formula_weight 675.901 _cell_length_a 13.662(2) _cell_length_b 33.992(5) _cell_length_c 13.985(2) _cell_angle_alpha 90 _cell_angle_beta 119.107(7) _cell_angle_gamma 90 _cell_volume 5674.1(16) _cell_formula_units_Z 8 _cell_measurement_reflns_used 120 _cell_measurement_theta_min 9.77 _cell_measurement_theta_max 14.3 _cell_measurement_temperature 109 _exptl_crystal_colour colorless _exptl_crystal_description irregular _exptl_crystal_size_max .25 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .10 _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2704 _exptl_absorpt_coefficient_mu 5.7093 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'psi scans' _exptl_absorpt_correction_T_min 0.183 _exptl_absorpt_correction_T_max 0.213 _exptl_special_details ; There was some difficulty in obtaining a suitable crystal. All of the crystals in the sample were very large, a situation that would normally be welcomed. Unfortunately the crystals did not cleave well but instead would crumble into very small pieces. Eventually a small irregular shaped fragment was obtained that was a single crystal and which diffracted reasonably well. Data collection was complicated by the long b-axis which resulted in the overlap of neighboring peaks. A narrow 2theta scan range was used to minimize this problem, however it did not eliminate it. Weak peaks next to strong ones had high backgrounds and strong peaks were being clipped. Nevertheless it was hoped the data would be good enough to solve the structure. The absolute structure was of interest, therefore data collection included a complete set of Friedel related intensities (h, k, +-l and -h, -k, +-l) which were not averaged. Because of the irregular shape of the crystal, i.e., the lack of faces, an empirical absorption correction based on psi scans was used rather than an analytical one. ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 109 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 21679 _diffrn_reflns_av_R_equivalents 0.072 _diffrn_reflns_theta_min 3.0416 _diffrn_reflns_theta_max 25.0686 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 4 _diffrn_standards_decay_% 10.8 _diffrn_standards_interval_count 300 _reflns_number_total 20077 _reflns_number_gt 16018 _reflns_threshold_expression F>3.0\s(F) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source TL Tl -3.556 9.659 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 16019 _refine_ls_number_parameters 597 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.000000004(4) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack -0.02(1) _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.07F)^2^ _refine_ls_R_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.0528 _refine_ls_goodness_of_fit_ref 1.7485 _refine_ls_shift/su_max 0.1594 _refine_diff_density_max 3.78 _refine_diff_density_min -6.37 _refine_special_details ; Hydrogens were included in fixed calculated positions with thermal parameters fixed at one plus the isotropic thermal parameters of the parent carbons. There are four independent molecules in the asymmetric unit. Many of the light atoms did not converge to the anisotropic form, consequently, in the final cycles of refinement, only the Tl atoms were varied with anisotropic thermal parameters and the other non-hydrogen atoms were varied with isotropic thermal parameters. ; _computing_data_collection 'NPS, local program' _computing_cell_refinement 'XTEL, local package' _computing_data_reduction 'XTEL, local package' _computing_structure_solution DIRDIF-96 _computing_structure_refinement 'XTEL, local package' _computing_molecular_graphics 'XTEL, local package' _computing_publication_material 'XTEL, local package' 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_disorder_group _atom_site_disorder_assembly TL1 TL 0.96306(7) 0.5044 0.12384(6) 0.0193(4) Uani 1 0 . B2 B 1.209(2) 0.4553(8) 0.324(2) 0.024(6) Uiso 1 0 . C3 C 1.1949(19) 0.4510(7) 0.2026(19) 0.034(6) Uiso 1 0 . C4 C 1.1847(17) 0.4041(6) 0.1730(17) 0.027(6) Uiso 1 0 . C5 C 1.2701(17) 0.3787(6) 0.2511(17) 0.025(5) Uiso 1 0 . C6 C 1.3090(18) 0.3859(7) 0.3765(18) 0.031(6) Uiso 1 0 . C7 C 1.3215(19) 0.4312(7) 0.4010(17) 0.021(5) Uiso 1 0 . C8 C 1.4207(18) 0.4496(7) 0.4015(18) 0.030(6) Uiso 1 0 . C9 C 1.4092(17) 0.4566(6) 0.2855(17) 0.024(5) Uiso 1 0 . C10 C 1.2886(17) 0.4713(6) 0.1999(17) 0.025(5) Uiso 1 0 . N11 N 1.1379(12) 0.5228(5) 0.2901(12) 0.016(4) Uiso 1 0 . N12 N 1.2144(12) 0.4972(5) 0.3608(12) 0.021(4) Uiso 1 0 . C13 C 1.2712(14) 0.5126(5) 0.4634(14) 0.016(5) Uiso 1 0 . C14 C 1.2282(16) 0.5476(6) 0.4625(16) 0.022(5) Uiso 1 0 . C15 C 1.2279(16) 0.5858(6) 0.5238(16) 0.019(5) Uiso 1 0 . C16 C 1.2749(18) 0.6183(7) 0.4835(18) 0.031(6) Uiso 1 0 . C17 C 1.1791(18) 0.6240(7) 0.3612(17) 0.028(6) Uiso 1 0 . C18 C 1.0877(19) 0.5925(7) 0.3447(19) 0.028(6) Uiso 1 0 . C19 C 1.1449(16) 0.5540(6) 0.3579(15) 0.016(5) Uiso 1 0 . C20 C 1.0997(18) 0.5936(7) 0.4628(19) 0.029(6) Uiso 1 0 . C21 C 1.0624(18) 0.6350(7) 0.4887(18) 0.034(6) Uiso 1 0 . C22 C 1.0243(18) 0.5634(6) 0.4766(17) 0.028(6) Uiso 1 0 . C23 C 0.9734(18) 0.6012(6) 0.2459(18) 0.027(6) Uiso 1 0 . N24 N 0.9958(13) 0.4445(5) 0.2471(13) 0.017(4) Uiso 1 0 . N25 N 1.1021(14) 0.4372(5) 0.3275(13) 0.020(4) Uiso 1 0 . C26 C 1.0917(18) 0.4233(7) 0.4156(17) 0.030(6) Uiso 1 0 . C27 C 0.9849(17) 0.4229(6) 0.3913(15) 0.018(5) Uiso 1 0 . C28 C 0.9005(18) 0.4207(7) 0.4323(16) 0.025(5) Uiso 1 0 . C29 C 0.877(2) 0.4648(8) 0.445(2) 0.052(8) Uiso 1 0 . C30 C 0.8062(17) 0.4820(6) 0.3216(17) 0.030(6) Uiso 1 0 . C31 C 0.8065(17) 0.4443(6) 0.2530(17) 0.023(5) Uiso 1 0 . C32 C 0.9301(18) 0.4358(6) 0.2890(17) 0.022(5) Uiso 1 0 . C33 C 0.7893(18) 0.4099(6) 0.3231(17) 0.030(6) Uiso 1 0 . C34 C 0.6777(19) 0.4126(7) 0.3235(17) 0.030(6) Uiso 1 0 . C35 C 0.8009(18) 0.3686(7) 0.2853(17) 0.031(6) Uiso 1 0 . C36 C 0.7195(18) 0.4474(6) 0.1333(17) 0.027(6) Uiso 1 0 . TL37 TL 1.44708(7) 0.52421(3) 0.10009(6) 0.0199(4) Uani 1 0 . B38 B 1.199(2) 0.5713(8) -0.111(2) 0.028(7) Uiso 1 0 . C39 C 1.2069(16) 0.5745(6) 0.0070(16) 0.019(5) Uiso 1 0 . C40 C 1.1062(18) 0.5541(6) 0.0016(17) 0.027(6) Uiso 1 0 . C41 C 0.991(2) 0.5655(7) -0.094(2) 0.042(7) Uiso 1 0 . C42 C 0.9854(19) 0.5718(7) -0.2013(18) 0.035(6) Uiso 1 0 . C43 C 1.0803(17) 0.5932(6) -0.2018(17) 0.022(5) Uiso 1 0 . C44 C 1.085(2) 0.6359(7) -0.173(2) 0.040(7) Uiso 1 0 . C45 C 1.1175(18) 0.6454(7) -0.0480(18) 0.029(6) Uiso 1 0 . C46 C 1.2103(17) 0.6195(7) 0.0338(17) 0.028(6) Uiso 1 0 . N47 N 1.4094(14) 0.5792(5) -0.0339(13) 0.018(4) Uiso 1 0 . N48 N 1.3056(13) 0.5914(5) -0.1110(13) 0.014(4) Uiso 1 0 . C49 C 1.3202(17) 0.6112(6) -0.1888(17) 0.020(5) Uiso 1 0 . C50 C 1.4227(16) 0.6132(6) -0.1650(16) 0.019(5) Uiso 1 0 . C51 C 1.5099(17) 0.6245(6) -0.1957(16) 0.023(5) Uiso 1 0 . C52 C 1.5820(18) 0.6541(7) -0.1148(18) 0.034(6) Uiso 1 0 . C53 C 1.6500(18) 0.6314(7) -0.0002(18) 0.032(6) Uiso 1 0 . C54 C 1.5959(18) 0.5882(7) -0.0344(18) 0.028(6) Uiso 1 0 . C55 C 1.4797(16) 0.5910(6) -0.0656(16) 0.016(5) Uiso 1 0 . C56 C 1.5871(18) 0.5845(7) -0.1523(18) 0.030(6) Uiso 1 0 . C57 C 1.7069(19) 0.5869(7) -0.1466(19) 0.037(6) Uiso 1 0 . C58 C 1.5300(18) 0.5476(7) -0.2136(17) 0.032(6) Uiso 1 0 . C59 C 1.6703(17) 0.5564(6) 0.0477(16) 0.024(5) Uiso 1 0 . N60 N 1.2753(12) 0.5033(5) -0.0682(12) 0.017(4) Uiso 1 0 . N61 N 1.2006(12) 0.5268(5) -0.1440(12) 0.020(4) Uiso 1 0 . C62 C 1.1502(17) 0.5094(7) -0.2409(17) 0.034(6) Uiso 1 0 . C63 C 1.1883(17) 0.4731(6) -0.2346(17) 0.024(5) Uiso 1 0 . C64 C 1.1971(17) 0.4332(6) -0.2837(16) 0.021(5) Uiso 1 0 . C65 C 1.3082(18) 0.4349(6) -0.2826(17) 0.026(6) Uiso 1 0 . C66 C 1.4038(17) 0.4315(6) -0.1577(16) 0.023(5) Uiso 1 0 . C67 C 1.3206(19) 0.4292(6) -0.1054(17) 0.018(5) Uiso 1 0 . C68 C 1.2679(15) 0.4687(6) -0.1231(15) 0.013(5) Uiso 1 0 . C69 C 1.2198(16) 0.4055(6) -0.1893(16) 0.020(5) Uiso 1 0 . C70 C 1.2484(17) 0.3627(6) -0.2077(17) 0.028(5) Uiso 1 0 . C71 C 1.1202(18) 0.4008(7) -0.1659(18) 0.033(6) Uiso 1 0 . C72 C 1.3885(17) 0.4118(6) 0.0145(16) 0.024(5) Uiso 1 0 . TL73 TL 0.91876(7) 0.33881(3) 0.09957(6) 0.0196(4) Uani 1 0 . B74 B 0.666(2) 0.2846(7) -0.0673(19) 0.020(6) Uiso 1 0 . C75 C 0.6983(16) 0.2856(6) 0.0587(16) 0.020(5) Uiso 1 0 . C76 C 0.7295(16) 0.2410(6) 0.1059(15) 0.016(5) Uiso 1 0 . C77 C 0.6393(19) 0.2093(7) 0.0408(18) 0.036(6) Uiso 1 0 . C78 C 0.5854(18) 0.2145(6) -0.0870(17) 0.029(6) Uiso 1 0 . C79 C 0.5544(16) 0.2583(6) -0.1283(16) 0.022(5) Uiso 1 0 . C80 C 0.4582(17) 0.2737(6) -0.1196(17) 0.028(6) Uiso 1 0 . C81 C 0.4832(18) 0.2832(6) -0.0039(18) 0.030(6) Uiso 1 0 . C82 C 0.6006(16) 0.3003(6) 0.0698(16) 0.019(5) Uiso 1 0 . N83 N 0.7368(13) 0.3522(5) -0.0640(12) 0.018(4) Uiso 1 0 . N84 N 0.6495(13) 0.3276(5) -0.1162(12) 0.019(4) Uiso 1 0 . C85 C 0.5758(14) 0.3388(6) -0.2209(14) 0.017(4) Uiso 1 0 . C86 C 0.6121(16) 0.3723(6) -0.2425(15) 0.019(5) Uiso 1 0 . C87 C 0.6087(16) 0.4065(6) -0.3184(15) 0.017(5) Uiso 1 0 . C88 C 0.5784(17) 0.4450(6) -0.2780(17) 0.026(5) Uiso 1 0 . C89 C 0.6853(17) 0.4525(6) -0.1705(17) 0.022(5) Uiso 1 0 . C90 C 0.7723(17) 0.4165(6) -0.1581(16) 0.020(5) Uiso 1 0 . C91 C 0.7155(17) 0.3800(6) -0.1448(17) 0.025(5) Uiso 1 0 . C92 C 0.7318(17) 0.4103(6) -0.2839(17) 0.026(6) Uiso 1 0 . C93 C 0.7638(17) 0.4461(6) -0.3319(17) 0.028(6) Uiso 1 0 . C94 C 0.7911(19) 0.3765(7) -0.3047(18) 0.036(6) Uiso 1 0 . C95 C 0.8951(18) 0.4220(7) -0.0788(16) 0.025(5) Uiso 1 0 . N96 N 0.8746(13) 0.2772(5) -0.0157(13) 0.020(4) Uiso 1 0 . N97 N 0.7662(13) 0.2688(5) -0.0852(13) 0.016(4) Uiso 1 0 . C98 C 0.7629(16) 0.2505(6) -0.1750(15) 0.015(5) Uiso 1 0 . C99 C 0.8605(17) 0.2493(6) -0.1663(16) 0.021(5) Uiso 1 0 . C100 C 0.9398(17) 0.2436(6) -0.2141(16) 0.021(5) Uiso 1 0 . C101 C 0.9643(19) 0.2839(7) -0.2437(18) 0.035(6) Uiso 1 0 . C102 C 1.0390(17) 0.3048(6) -0.1295(17) 0.024(5) Uiso 1 0 . C103 C 1.0463(17) 0.2712(6) -0.0487(17) 0.020(5) Uiso 1 0 . C104 C 0.9346(17) 0.2661(6) -0.0656(17) 0.024(5) Uiso 1 0 . C105 C 1.0528(18) 0.2332(6) -0.1110(17) 0.029(5) Uiso 1 0 . C106 C 1.157(2) 0.2317(7) -0.1288(19) 0.040(7) Uiso 1 0 . C107 C 1.0446(17) 0.1944(6) -0.0573(17) 0.030(6) Uiso 1 0 . C108 C 1.1476(19) 0.2795(7) 0.0647(19) 0.036(6) Uiso 1 0 . TL109 TL 1.23736(7) 0.17741(3) 0.27926(6) 0.0202(4) Uani 1 0 . B110 B 1.404(2) 0.1477(7) 0.5573(19) 0.022(6) Uiso 1 0 . C111 C 1.3317(17) 0.1088(6) 0.4813(17) 0.023(5) Uiso 1 0 . C112 C 1.2478(18) 0.0950(7) 0.5137(19) 0.034(6) Uiso 1 0 . C113 C 1.3013(18) 0.0816(7) 0.6354(17) 0.028(6) Uiso 1 0 . C114 C 1.3877(17) 0.1117(6) 0.7139(17) 0.025(5) Uiso 1 0 . C115 C 1.4722(17) 0.1285(6) 0.6833(16) 0.024(5) Uiso 1 0 . C116 C 1.5574(16) 0.0959(6) 0.6833(16) 0.019(5) Uiso 1 0 . C117 C 1.5080(16) 0.0651(6) 0.5959(16) 0.021(5) Uiso 1 0 . C118 C 1.4175(19) 0.0789(7) 0.4825(18) 0.032(6) Uiso 1 0 . N119 N 1.4380(12) 0.1845(5) 0.4161(12) 0.021(4) Uiso 1 0 . N120 N 1.4833(13) 0.1679(5) 0.5230(12) 0.019(4) Uiso 1 0 . C121 C 1.5815(16) 0.1842(6) 0.5914(15) 0.022(5) Uiso 1 0 . C122 C 1.6030(16) 0.2133(6) 0.5322(15) 0.018(5) Uiso 1 0 . C123 C 1.6730(17) 0.2488(6) 0.5287(16) 0.024(5) Uiso 1 0 . C124 C 1.7329(18) 0.2357(7) 0.4660(18) 0.033(6) Uiso 1 0 . C125 C 1.6261(17) 0.2297(6) 0.3461(17) 0.026(5) Uiso 1 0 . C126 C 1.5209(17) 0.2410(6) 0.3518(16) 0.020(5) Uiso 1 0 . C127 C 1.5076(15) 0.2100(6) 0.4263(15) 0.014(5) Uiso 1 0 . C128 C 1.5750(18) 0.2755(7) 0.4458(17) 0.028(6) Uiso 1 0 . C129 C 1.6207(18) 0.3108(7) 0.4072(18) 0.034(6) Uiso 1 0 . C130 C 1.4949(17) 0.2911(6) 0.4808(17) 0.024(5) Uiso 1 0 . C131 C 1.4205(18) 0.2529(6) 0.2514(17) 0.027(6) Uiso 1 0 . N132 N 1.2326(14) 0.1980(5) 0.4532(13) 0.027(5) Uiso 1 0 . N133 N 1.3266(13) 0.1814(5) 0.5533(12) 0.023(4) Uiso 1 0 . C134 C 1.3358(16) 0.2086(6) 0.6312(16) 0.020(5) Uiso 1 0 . C135 C 1.2582(17) 0.2369(6) 0.5835(16) 0.020(5) Uiso 1 0 . C136 C 1.2062(18) 0.2733(7) 0.5919(17) 0.027(6) Uiso 1 0 . C137 C 1.2438(17) 0.3070(6) 0.5397(16) 0.024(5) Uiso 1 0 . C138 C 1.1783(18) 0.2955(7) 0.4151(18) 0.031(6) Uiso 1 0 . C139 C 1.1116(16) 0.2563(6) 0.4131(16) 0.017(5) Uiso 1 0 . C140 C 1.1961(17) 0.2275(6) 0.4723(16) 0.021(5) Uiso 1 0 . C141 C 1.0819(16) 0.2670(6) 0.5026(16) 0.017(5) Uiso 1 0 . C142 C 1.0053(18) 0.3026(6) 0.4773(17) 0.029(6) Uiso 1 0 . C143 C 1.0276(19) 0.2314(7) 0.5283(18) 0.037(6) Uiso 1 0 . C144 C 1.0161(16) 0.2458(6) 0.2979(16) 0.018(5) Uiso 1 0 . H1 H 1.1274 0.4636 0.1521 0.0458 Uiso 1 0 . H2 H 1.1148 0.3952 0.1644 0.0396 Uiso 1 0 . H3 H 1.1849 0.4014 0.1055 0.0396 Uiso 1 0 . H4 H 1.2429 0.3525 0.2339 0.0378 Uiso 1 0 . H5 H 1.3341 0.3815 0.2415 0.0378 Uiso 1 0 . H6 H 1.2547 0.3753 0.393 0.0426 Uiso 1 0 . H7 H 1.379 0.3733 0.4199 0.0426 Uiso 1 0 . H8 H 1.3336 0.4339 0.4737 0.033 Uiso 1 0 . H9 H 1.4338 0.4742 0.4374 0.0424 Uiso 1 0 . H10 H 1.4831 0.4328 0.4413 0.0424 Uiso 1 0 . H11 H 1.4619 0.4759 0.2915 0.0365 Uiso 1 0 . H12 H 1.4239 0.4326 0.2599 0.0365 Uiso 1 0 . H13 H 1.2798 0.4677 0.1285 0.037 Uiso 1 0 . H14 H 1.2833 0.4984 0.2124 0.037 Uiso 1 0 . H15 H 1.3318 0.5004 0.5251 0.0279 Uiso 1 0 . H16 H 1.2613 0.5834 0.6012 0.0313 Uiso 1 0 . H17 H 1.2872 0.6416 0.525 0.0434 Uiso 1 0 . H18 H 1.3432 0.6103 0.4866 0.0434 Uiso 1 0 . H19 H 1.1489 0.6498 0.3508 0.0401 Uiso 1 0 . H20 H 1.2069 0.6195 0.3119 0.0401 Uiso 1 0 . H21 H 1.0747 0.6351 0.5615 0.0458 Uiso 1 0 . H22 H 1.1052 0.6554 0.4801 0.0458 Uiso 1 0 . H23 H 0.9851 0.6392 0.4391 0.0458 Uiso 1 0 . H24 H 0.9483 0.5694 0.4272 0.0396 Uiso 1 0 . H25 H 1.0415 0.5379 0.4612 0.0396 Uiso 1 0 . H26 H 1.037 0.5642 0.5495 0.0396 Uiso 1 0 . H27 H 0.9487 0.6265 0.2542 0.0393 Uiso 1 0 . H28 H 0.9796 0.6008 0.1811 0.0393 Uiso 1 0 . H29 H 0.9209 0.5819 0.241 0.0393 Uiso 1 0 . H30 H 1.1522 0.4149 0.4836 0.0416 Uiso 1 0 . H31 H 0.9198 0.4042 0.4938 0.0366 Uiso 1 0 . H32 H 0.8351 0.4669 0.482 0.063 Uiso 1 0 . H33 H 0.9457 0.4787 0.4839 0.063 Uiso 1 0 . H34 H 0.7324 0.4892 0.3049 0.0421 Uiso 1 0 . H35 H 0.8424 0.5039 0.3101 0.0421 Uiso 1 0 . H36 H 0.6696 0.4381 0.3458 0.0427 Uiso 1 0 . H37 H 0.618 0.4076 0.2515 0.0427 Uiso 1 0 . H38 H 0.6762 0.3936 0.3723 0.0427 Uiso 1 0 . H39 H 0.8018 0.3497 0.3356 0.0431 Uiso 1 0 . H40 H 0.7387 0.3638 0.2148 0.0431 Uiso 1 0 . H41 H 0.8682 0.3672 0.2817 0.0431 Uiso 1 0 . H42 H 0.7355 0.4699 0.1025 0.0396 Uiso 1 0 . H43 H 0.7214 0.4246 0.0958 0.0396 Uiso 1 0 . H44 H 0.6475 0.4503 0.127 0.0396 Uiso 1 0 . H45 H 1.2736 0.562 0.0603 0.0323 Uiso 1 0 . H46 H 1.1159 0.5266 -0.0027 0.0387 Uiso 1 0 . H47 H 1.1054 0.5599 0.0677 0.0387 Uiso 1 0 . H48 H 0.94 0.5448 -0.103 0.053 Uiso 1 0 . H49 H 0.9674 0.589 -0.0747 0.053 Uiso 1 0 . H50 H 0.9807 0.5468 -0.2331 0.0475 Uiso 1 0 . H51 H 0.9194 0.5864 -0.2455 0.0475 Uiso 1 0 . H52 H 1.0733 0.591 -0.2726 0.0346 Uiso 1 0 . H53 H 1.1385 0.6482 -0.1871 0.0515 Uiso 1 0 . H54 H 1.0129 0.6469 -0.2186 0.0515 Uiso 1 0 . H55 H 1.1414 0.672 -0.0328 0.042 Uiso 1 0 . H56 H 1.053 0.6418 -0.0398 0.042 Uiso 1 0 . H57 H 1.2095 0.6214 0.101 0.0402 Uiso 1 0 . H58 H 1.2788 0.6294 0.0421 0.0402 Uiso 1 0 . H59 H 1.2603 0.622 -0.2538 0.0326 Uiso 1 0 . H60 H 1.4826 0.6312 -0.2705 0.0356 Uiso 1 0 . H61 H 1.6319 0.6652 -0.1363 0.046 Uiso 1 0 . H62 H 1.5371 0.6743 -0.1087 0.046 Uiso 1 0 . H63 H 1.7283 0.6311 0.0238 0.0444 Uiso 1 0 . H64 H 1.6375 0.6426 0.0548 0.0444 Uiso 1 0 . H65 H 1.7488 0.5639 -0.1125 0.0489 Uiso 1 0 . H66 H 1.697 0.589 -0.2184 0.0489 Uiso 1 0 . H67 H 1.7463 0.6094 -0.105 0.0489 Uiso 1 0 . H68 H 1.4601 0.5446 -0.215 0.044 Uiso 1 0 . H69 H 1.5178 0.5492 -0.2864 0.044 Uiso 1 0 . H70 H 1.5762 0.5254 -0.1781 0.044 Uiso 1 0 . H71 H 1.6367 0.5313 0.0234 0.0361 Uiso 1 0 . H72 H 1.7423 0.5564 0.0527 0.0361 Uiso 1 0 . H73 H 1.6781 0.5617 0.1177 0.0361 Uiso 1 0 . H74 H 1.0938 0.5213 -0.3057 0.0459 Uiso 1 0 . H75 H 1.1346 0.4266 -0.3522 0.0334 Uiso 1 0 . H76 H 1.3139 0.4135 -0.3236 0.0382 Uiso 1 0 . H77 H 1.315 0.459 -0.313 0.0382 Uiso 1 0 . H78 H 1.4483 0.4085 -0.1437 0.0358 Uiso 1 0 . H79 H 1.4511 0.454 -0.1337 0.0358 Uiso 1 0 . H80 H 1.1847 0.3513 -0.2676 0.0396 Uiso 1 0 . H81 H 1.3088 0.3635 -0.2234 0.0396 Uiso 1 0 . H82 H 1.2694 0.3477 -0.1436 0.0396 Uiso 1 0 . H83 H 1.0964 0.426 -0.1557 0.0458 Uiso 1 0 . H84 H 1.0595 0.3879 -0.2259 0.0458 Uiso 1 0 . H85 H 1.1432 0.3855 -0.1014 0.0458 Uiso 1 0 . H86 H 1.3414 0.4106 0.0467 0.0363 Uiso 1 0 . H87 H 1.414 0.386 0.0111 0.0363 Uiso 1 0 . H88 H 1.4511 0.4281 0.0574 0.0363 Uiso 1 0 . H89 H 0.761 0.3023 0.0982 0.0328 Uiso 1 0 . H90 H 0.7966 0.2338 0.1059 0.0291 Uiso 1 0 . H91 H 0.7419 0.2412 0.1789 0.0291 Uiso 1 0 . H92 H 0.6737 0.1841 0.0604 0.0481 Uiso 1 0 . H93 H 0.582 0.211 0.0603 0.0481 Uiso 1 0 . H94 H 0.6371 0.2051 -0.1088 0.0415 Uiso 1 0 . H95 H 0.5189 0.1992 -0.1212 0.0415 Uiso 1 0 . H96 H 0.5328 0.2583 -0.204 0.0341 Uiso 1 0 . H97 H 0.433 0.2971 -0.1618 0.0395 Uiso 1 0 . H98 H 0.4002 0.2546 -0.1488 0.0395 Uiso 1 0 . H99 H 0.4296 0.3018 -0.0077 0.0417 Uiso 1 0 . H100 H 0.4763 0.2596 0.0289 0.0417 Uiso 1 0 . H101 H 0.6183 0.2955 0.1434 0.0314 Uiso 1 0 . H102 H 0.5961 0.3278 0.0568 0.0314 Uiso 1 0 . H103 H 0.5097 0.3249 -0.27 0.0295 Uiso 1 0 . H104 H 0.5621 0.4015 -0.3945 0.0297 Uiso 1 0 . H105 H 0.5627 0.466 -0.3282 0.0384 Uiso 1 0 . H106 H 0.5159 0.4411 -0.2665 0.0384 Uiso 1 0 . H107 H 0.7163 0.4773 -0.1727 0.0345 Uiso 1 0 . H108 H 0.6699 0.4521 -0.1111 0.0345 Uiso 1 0 . H109 H 0.8431 0.4485 -0.2961 0.0398 Uiso 1 0 . H110 H 0.7361 0.4421 -0.408 0.0398 Uiso 1 0 . H111 H 0.732 0.4692 -0.3207 0.0398 Uiso 1 0 . H112 H 0.7759 0.3529 -0.2785 0.0481 Uiso 1 0 . H113 H 0.7646 0.3744 -0.3811 0.0481 Uiso 1 0 . H114 H 0.8693 0.3814 -0.2679 0.0481 Uiso 1 0 . H115 H 0.9351 0.3993 -0.0799 0.0373 Uiso 1 0 . H116 H 0.922 0.4444 -0.0994 0.0373 Uiso 1 0 . H117 H 0.9052 0.4256 -0.0072 0.0373 Uiso 1 0 . H118 H 0.6973 0.24 -0.2349 0.0276 Uiso 1 0 . H119 H 0.9151 0.2247 -0.2712 0.0341 Uiso 1 0 . H120 H 1.0036 0.2817 -0.2838 0.0465 Uiso 1 0 . H121 H 0.8966 0.2981 -0.2859 0.0465 Uiso 1 0 . H122 H 1.1113 0.3114 -0.1193 0.0367 Uiso 1 0 . H123 H 1.0043 0.3277 -0.1212 0.0367 Uiso 1 0 . H124 H 1.2227 0.2283 -0.06 0.0515 Uiso 1 0 . H125 H 1.1494 0.2102 -0.1752 0.0515 Uiso 1 0 . H126 H 1.162 0.2555 -0.1615 0.0515 Uiso 1 0 . H127 H 0.9814 0.1957 -0.0457 0.0422 Uiso 1 0 . H128 H 1.0355 0.173 -0.1043 0.0422 Uiso 1 0 . H129 H 1.1105 0.191 0.0107 0.0422 Uiso 1 0 . H130 H 1.1538 0.2594 0.1139 0.0483 Uiso 1 0 . H131 H 1.2139 0.2804 0.0584 0.0483 Uiso 1 0 . H132 H 1.1375 0.3042 0.0906 0.0483 Uiso 1 0 . H133 H 1.2901 0.1179 0.4081 0.0356 Uiso 1 0 . H134 H 1.1977 0.1161 0.5025 0.0456 Uiso 1 0 . H135 H 1.2078 0.0735 0.4681 0.0456 Uiso 1 0 . H136 H 1.2436 0.0787 0.6541 0.0405 Uiso 1 0 . H137 H 1.3375 0.057 0.6431 0.0405 Uiso 1 0 . H138 H 1.3474 0.1333 0.7205 0.0375 Uiso 1 0 . H139 H 1.4294 0.0993 0.7831 0.0375 Uiso 1 0 . H140 H 1.514 0.1487 0.7336 0.0368 Uiso 1 0 . H141 H 1.6141 0.1093 0.675 0.0306 Uiso 1 0 . H142 H 1.5904 0.083 0.7521 0.0306 Uiso 1 0 . H143 H 1.5676 0.0541 0.5879 0.0331 Uiso 1 0 . H144 H 1.4762 0.0455 0.6206 0.0331 Uiso 1 0 . H145 H 1.377 0.0563 0.4427 0.0439 Uiso 1 0 . H146 H 1.4536 0.0907 0.4466 0.0439 Uiso 1 0 . H147 H 1.6282 0.1774 0.6661 0.0346 Uiso 1 0 . H148 H 1.7203 0.2606 0.5978 0.036 Uiso 1 0 . H149 H 1.782 0.2554 0.466 0.0449 Uiso 1 0 . H150 H 1.773 0.2119 0.4943 0.0449 Uiso 1 0 . H151 H 1.6328 0.2459 0.2944 0.0383 Uiso 1 0 . H152 H 1.6208 0.2029 0.3244 0.0383 Uiso 1 0 . H153 H 1.6597 0.3287 0.4663 0.0471 Uiso 1 0 . H154 H 1.6707 0.3013 0.3832 0.0471 Uiso 1 0 . H155 H 1.5602 0.3242 0.3485 0.0471 Uiso 1 0 . H156 H 1.5321 0.3094 0.5387 0.036 Uiso 1 0 . H157 H 1.4342 0.3039 0.4205 0.036 Uiso 1 0 . H158 H 1.4666 0.27 0.5047 0.036 Uiso 1 0 . H159 H 1.4369 0.2752 0.2211 0.0398 Uiso 1 0 . H160 H 1.3969 0.2317 0.2004 0.0398 Uiso 1 0 . H161 H 1.3626 0.2591 0.268 0.0398 Uiso 1 0 . H162 H 1.3892 0.2077 0.7067 0.0331 Uiso 1 0 . H163 H 1.217 0.2787 0.663 0.0405 Uiso 1 0 . H164 H 1.2215 0.3321 0.5523 0.0367 Uiso 1 0 . H165 H 1.3225 0.3068 0.5673 0.0367 Uiso 1 0 . H166 H 1.1279 0.3158 0.3733 0.0432 Uiso 1 0 . H167 H 1.2288 0.2904 0.3883 0.0432 Uiso 1 0 . H168 H 0.9972 0.3086 0.5394 0.0408 Uiso 1 0 . H169 H 1.0373 0.3244 0.4601 0.0408 Uiso 1 0 . H170 H 0.934 0.2968 0.4168 0.0408 Uiso 1 0 . H171 H 1.0175 0.2376 0.589 0.049 Uiso 1 0 . H172 H 0.9566 0.2261 0.4661 0.049 Uiso 1 0 . H173 H 1.0744 0.2091 0.5441 0.049 Uiso 1 0 . H174 H 0.9637 0.2668 0.2708 0.0304 Uiso 1 0 . H175 H 1.046 0.2415 0.2502 0.0304 Uiso 1 0 . H176 H 0.9793 0.2226 0.3019 0.0304 Uiso 1 0 . 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 TL1 0.0250(14) 0.019(7) 0.0126(7) 0.0014(4) 0.0079(4) 0.0032(4) TL37 0.0256(14) 0.019(7) 0.0129(8) -0.0010(4) 0.0080(4) 0.0025(4) TL73 0.0228(13) 0.020(7) 0.0132(8) -0.0029(4) 0.0066(4) -0.0013(4) TL109 0.0259(14) 0.023(8) 0.0113(7) -0.0002(4) 0.0086(4) -0.0002(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag TL1 N11 2.470(14) . . no TL1 N24 2.563(16) . . no TL37 N47 2.516(16) . . no TL37 N60 2.485(14) . . no TL73 N83 2.467(15) . . no TL73 N96 2.530(16) . . no TL109 N119 2.476(15) . . no TL109 N132 2.562(16) . . no N11 N12 1.35(2) . . no N11 C19 1.39(2) . . no N12 C13 1.36(2) . . no N12 B2 1.50(3) . . no N24 N25 1.36(2) . . no N24 C32 1.32(2) . . no N25 C26 1.39(2) . . no N25 B2 1.60(3) . . no N47 N48 1.364(19) . . no N47 C55 1.30(2) . . no N48 C49 1.37(2) . . no N48 B38 1.61(3) . . no N60 N61 1.32(2) . . no N60 C68 1.38(2) . . no N61 C62 1.32(2) . . no N61 B38 1.59(3) . . no N83 N84 1.343(19) . . no N83 C91 1.39(2) . . no N84 C85 1.37(2) . . no N84 B74 1.58(3) . . no N96 N97 1.35(2) . . no N96 C104 1.36(2) . . no N97 C98 1.38(2) . . no N97 B74 1.59(3) . . no N119 N120 1.427(19) . . no N119 C127 1.24(2) . . no N120 C121 1.33(2) . . no N120 B110 1.55(3) . . no N132 N133 1.48(2) . . no N132 C140 1.21(2) . . no N133 C134 1.39(2) . . no N133 B110 1.54(3) . . no C3 C4 1.64(3) . . no C3 C10 1.47(3) . . no C3 B2 1.63(3) . . no C3 H1 0.95(2) . . no C4 C5 1.44(3) . . no C4 H2 0.95(2) . . no C4 H3 0.95(2) . . no C5 C6 1.58(3) . . no C5 H4 0.95(2) . . no C5 H5 0.95(2) . . no C6 C7 1.57(3) . . no C6 H6 0.95(2) . . no C6 H7 0.95(2) . . no C7 C8 1.49(3) . . no C7 B2 1.61(3) . . no C7 H8 0.95(2) . . no C8 C9 1.57(3) . . no C8 H9 0.95(2) . . no C8 H10 0.95(2) . . no C9 C10 1.57(3) . . no C9 H11 0.95(2) . . no C9 H12 0.95(2) . . no C10 H13 0.95(2) . . no C10 H14 0.95(2) . . no C13 C14 1.32(2) . . no C13 H15 0.953(17) . . no C14 C15 1.56(3) . . no C14 C19 1.36(3) . . no C15 C16 1.52(3) . . no C15 C20 1.55(3) . . no C15 H16 0.951(19) . . no C16 C17 1.58(3) . . no C16 H17 0.95(2) . . no C16 H18 0.95(2) . . no C17 C18 1.57(3) . . no C17 H19 0.95(2) . . no C17 H20 0.95(2) . . no C18 C19 1.49(3) . . no C18 C20 1.58(3) . . no C18 C23 1.53(3) . . no C20 C21 1.60(3) . . no C20 C22 1.53(3) . . no C21 H21 0.95(2) . . no C21 H22 0.95(2) . . no C21 H23 0.95(2) . . no C22 H24 0.95(2) . . no C22 H25 0.95(2) . . no C22 H26 0.95(2) . . no C23 H27 0.95(2) . . no C23 H28 0.95(2) . . no C23 H29 0.95(2) . . no C26 C27 1.33(3) . . no C26 H30 0.95(2) . . no C27 C28 1.52(3) . . no C27 C32 1.33(3) . . no C28 C29 1.56(3) . . no C28 C33 1.59(3) . . no C28 H31 0.95(2) . . no C29 C30 1.62(3) . . no C29 H32 0.95(3) . . no C29 H33 0.95(3) . . no C30 C31 1.60(3) . . no C30 H34 0.95(2) . . no C30 H35 0.95(2) . . no C31 C32 1.54(3) . . no C31 C33 1.62(3) . . no C31 C36 1.51(3) . . no C33 C34 1.53(3) . . no C33 C35 1.53(3) . . no C34 H36 0.95(2) . . no C34 H37 0.95(2) . . no C34 H38 0.95(2) . . no C35 H39 0.95(2) . . no C35 H40 0.95(2) . . no C35 H41 0.95(2) . . no C36 H42 0.95(2) . . no C36 H43 0.94(2) . . no C36 H44 0.95(2) . . no C39 C40 1.51(3) . . no C39 C46 1.57(3) . . no C39 B38 1.60(3) . . no C39 H45 0.95(2) . . no C40 C41 1.54(3) . . no C40 H46 0.95(2) . . no C40 H47 0.95(2) . . no C41 C42 1.48(3) . . no C41 H48 0.95(2) . . no C41 H49 0.95(2) . . no C42 C43 1.49(3) . . no C42 H50 0.95(2) . . no C42 H51 0.95(2) . . no C43 C44 1.50(3) . . no C43 B38 1.67(3) . . no C43 H52 0.95(2) . . no C44 C45 1.61(3) . . no C44 H53 0.95(2) . . no C44 H54 0.95(2) . . no C45 C46 1.51(3) . . no C45 H55 0.95(2) . . no C45 H56 0.95(2) . . no C46 H57 0.95(2) . . no C46 H58 0.95(2) . . no C49 C50 1.27(3) . . no C49 H59 0.95(2) . . no C50 C51 1.50(3) . . no C50 C55 1.43(3) . . no C51 C52 1.48(3) . . no C51 C56 1.64(3) . . no C51 H60 0.95(2) . . no C52 C53 1.61(3) . . no C52 H61 0.95(2) . . no C52 H62 0.95(2) . . no C53 C54 1.61(3) . . no C53 H63 0.95(2) . . no C53 H64 0.95(2) . . no C54 C55 1.43(3) . . no C54 C56 1.60(3) . . no C54 C59 1.54(3) . . no C56 C57 1.60(3) . . no C56 C58 1.50(3) . . no C57 H65 0.95(2) . . no C57 H66 0.95(2) . . no C57 H67 0.95(2) . . no C58 H68 0.95(2) . . no C58 H69 0.95(2) . . no C58 H70 0.95(2) . . no C59 H71 0.95(2) . . no C59 H72 0.95(2) . . no C59 H73 0.95(2) . . no C62 C63 1.33(3) . . no C62 H74 0.95(2) . . no C63 C64 1.55(3) . . no C63 C68 1.41(3) . . no C64 C65 1.51(3) . . no C64 C69 1.53(3) . . no C64 H75 0.95(2) . . no C65 C66 1.60(3) . . no C65 H76 0.95(2) . . no C65 H77 0.95(2) . . no C66 C67 1.63(3) . . no C66 H78 0.95(2) . . no C66 H79 0.95(2) . . no C67 C68 1.49(3) . . no C67 C69 1.53(3) . . no C67 C72 1.58(3) . . no C69 C70 1.56(3) . . no C69 C71 1.56(3) . . no C70 H80 0.95(2) . . no C70 H81 0.95(2) . . no C70 H82 0.95(2) . . no C71 H83 0.95(2) . . no C71 H84 0.95(2) . . no C71 H85 0.95(2) . . no C72 H86 0.95(2) . . no C72 H87 0.95(2) . . no C72 H88 0.95(2) . . no C75 C76 1.63(3) . . no C75 C82 1.50(3) . . no C75 B74 1.60(3) . . no C75 H89 0.95(2) . . no C76 C77 1.56(3) . . no C76 H90 0.950(19) . . no C76 H91 0.950(19) . . no C77 C78 1.58(3) . . no C77 H92 0.95(2) . . no C77 H93 0.95(2) . . no C78 C79 1.58(3) . . no C78 H94 0.95(2) . . no C78 H95 0.95(2) . . no C79 C80 1.47(3) . . no C79 B74 1.61(3) . . no C79 H96 0.95(2) . . no C80 C81 1.52(3) . . no C80 H97 0.95(2) . . no C80 H98 0.95(2) . . no C81 C82 1.54(3) . . no C81 H99 0.95(2) . . no C81 H100 0.95(2) . . no C82 H101 0.950(19) . . no C82 H102 0.95(2) . . no C85 C86 1.33(3) . . no C85 H103 0.951(18) . . no C86 C87 1.56(3) . . no C86 C91 1.43(3) . . no C87 C88 1.56(3) . . no C87 C92 1.51(3) . . no C87 H104 0.952(19) . . no C88 C89 1.52(3) . . no C88 H105 0.95(2) . . no C88 H106 0.95(2) . . no C89 C90 1.66(3) . . no C89 H107 0.95(2) . . no C89 H108 0.95(2) . . no C90 C91 1.52(3) . . no C90 C92 1.58(3) . . no C90 C95 1.51(3) . . no C92 C93 1.55(3) . . no C92 C94 1.51(3) . . no C93 H109 0.95(2) . . no C93 H110 0.95(2) . . no C93 H111 0.94(2) . . no C94 H112 0.95(2) . . no C94 H113 0.95(2) . . no C94 H114 0.95(2) . . no C95 H115 0.95(2) . . no C95 H116 0.95(2) . . no C95 H117 0.949(19) . . no C98 C99 1.28(3) . . no C98 H118 0.949(19) . . no C99 C100 1.54(3) . . no C99 C104 1.40(3) . . no C100 C101 1.52(3) . . no C100 C105 1.56(3) . . no C100 H119 0.95(2) . . no C101 C102 1.58(3) . . no C101 H120 0.95(2) . . no C101 H121 0.95(2) . . no C102 C103 1.57(3) . . no C102 H122 0.95(2) . . no C102 H123 0.95(2) . . no C103 C104 1.44(3) . . no C103 C105 1.58(3) . . no C103 C108 1.54(3) . . no C105 C106 1.56(3) . . no C105 C107 1.55(3) . . no C106 H124 0.95(2) . . no C106 H125 0.95(2) . . no C106 H126 0.95(2) . . no C107 H127 0.95(2) . . no C107 H128 0.95(2) . . no C107 H129 0.95(2) . . no C108 H130 0.95(2) . . no C108 H131 0.95(2) . . no C108 H132 0.95(2) . . no C111 C112 1.50(3) . . no C111 C118 1.54(3) . . no C111 B110 1.68(3) . . no C111 H133 0.95(2) . . no C112 C113 1.56(3) . . no C112 H134 0.95(2) . . no C112 H135 0.95(2) . . no C113 C114 1.54(3) . . no C113 H136 0.95(2) . . no C113 H137 0.95(2) . . no C114 C115 1.52(3) . . no C114 H138 0.95(2) . . no C114 H139 0.95(2) . . no C115 C116 1.61(3) . . no C115 B110 1.67(3) . . no C115 H140 0.95(2) . . no C116 C117 1.50(3) . . no C116 H141 0.95(2) . . no C116 H142 0.95(2) . . no C117 C118 1.54(3) . . no C117 H143 0.951(19) . . no C117 H144 0.95(2) . . no C118 H145 0.95(2) . . no C118 H146 0.95(2) . . no C121 C122 1.41(3) . . no C121 H147 0.950(19) . . no C122 C123 1.55(3) . . no C122 C127 1.42(2) . . no C123 C124 1.53(3) . . no C123 C128 1.57(3) . . no C123 H148 0.95(2) . . no C124 C125 1.61(3) . . no C124 H149 0.95(2) . . no C124 H150 0.95(2) . . no C125 C126 1.53(3) . . no C125 H151 0.95(2) . . no C125 H152 0.95(2) . . no C126 C127 1.55(3) . . no C126 C128 1.65(3) . . no C126 C131 1.46(3) . . no C128 C129 1.56(3) . . no C128 C130 1.50(3) . . no C129 H153 0.95(2) . . no C129 H154 0.95(2) . . no C129 H155 0.95(2) . . no C130 H156 0.95(2) . . no C130 H157 0.95(2) . . no C130 H158 0.95(2) . . no C131 H159 0.95(2) . . no C131 H160 0.95(2) . . no C131 H161 0.95(2) . . no C134 C135 1.34(3) . . no C134 H162 0.948(19) . . no C135 C136 1.46(3) . . no C135 C140 1.40(3) . . no C136 C137 1.57(3) . . no C136 C141 1.56(3) . . no C136 H163 0.95(2) . . no C137 C138 1.57(3) . . no C137 H164 0.95(2) . . no C137 H165 0.95(2) . . no C138 C139 1.61(3) . . no C138 H166 0.95(2) . . no C138 H167 0.95(2) . . no C139 C140 1.43(3) . . no C139 C141 1.53(3) . . no C139 C144 1.54(3) . . no C141 C142 1.53(3) . . no C141 C143 1.55(3) . . no C142 H168 0.95(2) . . no C142 H169 0.95(2) . . no C142 H170 0.95(2) . . no C143 H171 0.95(2) . . no C143 H172 0.95(2) . . no C143 H173 0.95(2) . . no C144 H174 0.95(2) . . no C144 H175 0.95(2) . . no C144 H176 0.95(2) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 TL1 N24 78.2(5) . . . no N47 TL37 N60 75.5(5) . . . no N83 TL73 N96 75.0(5) . . . no N119 TL109 N132 76.7(5) . . . no TL1 N11 N12 125.1(12) . . . no TL1 N11 C19 123.3(12) . . . no N12 N11 C19 102.8(14) . . . no N11 N12 C13 111.4(16) . . . no N11 N12 B2 118.0(16) . . . no C13 N12 B2 129.1(18) . . . no TL1 N24 N25 117.9(12) . . . no TL1 N24 C32 122.7(14) . . . no N25 N24 C32 106.0(16) . . . no N24 N25 C26 105.4(16) . . . no N24 N25 B2 121.8(17) . . . no C26 N25 B2 129.9(18) . . . no TL37 N47 N48 125.0(12) . . . no TL37 N47 C55 124.4(14) . . . no N48 N47 C55 106.9(16) . . . no N47 N48 C49 106.3(16) . . . no N47 N48 B38 117.6(16) . . . no C49 N48 B38 133.5(17) . . . no TL37 N60 N61 126.3(13) . . . no TL37 N60 C68 123.4(12) . . . no N61 N60 C68 104.4(15) . . . no N60 N61 C62 111.4(18) . . . no N60 N61 B38 117.2(16) . . . no C62 N61 B38 130.7(19) . . . no TL73 N83 N84 128.1(12) . . . no TL73 N83 C91 126.7(13) . . . no N84 N83 C91 101.6(15) . . . no N83 N84 C85 114.0(16) . . . no N83 N84 B74 115.8(15) . . . no C85 N84 B74 126.5(17) . . . no TL73 N96 N97 118.1(12) . . . no TL73 N96 C104 122.6(13) . . . no N97 N96 C104 107.2(16) . . . no N96 N97 C98 106.8(15) . . . no N96 N97 B74 122.7(16) . . . no C98 N97 B74 129.9(16) . . . no TL109 N119 N120 121.6(11) . . . no TL109 N119 C127 130.9(14) . . . no N120 N119 C127 103.7(15) . . . no N119 N120 C121 111.2(15) . . . no N119 N120 B110 119.3(15) . . . no C121 N120 B110 125.1(17) . . . no TL109 N132 N133 112.6(11) . . . no TL109 N132 C140 129.9(15) . . . no N133 N132 C140 111.8(17) . . . no N132 N133 C134 101.2(15) . . . no N132 N133 B110 125.7(15) . . . no C134 N133 B110 132.0(17) . . . no C4 C3 C10 114.7(18) . . . no C4 C3 B2 107.8(18) . . . no C4 C3 H1 109(2) . . . no C10 C3 B2 108.9(19) . . . no C10 C3 H1 108(2) . . . no B2 C3 H1 108(2) . . . no C3 C4 C5 117.1(18) . . . no C3 C4 H2 107.4(19) . . . no C3 C4 H3 107.7(19) . . . no C5 C4 H2 107(2) . . . no C5 C4 H3 108(2) . . . no H2 C4 H3 109(2) . . . no C4 C5 C6 117.4(18) . . . no C4 C5 H4 107.4(19) . . . no C4 C5 H5 107.2(19) . . . no C6 C5 H4 107.7(18) . . . no C6 C5 H5 107.7(18) . . . no H4 C5 H5 109(2) . . . no C5 C6 C7 109.6(17) . . . no C5 C6 H6 109.2(19) . . . no C5 C6 H7 109.2(19) . . . no C7 C6 H6 110(2) . . . no C7 C6 H7 109.6(19) . . . no H6 C6 H7 110(2) . . . no C6 C7 C8 114.5(19) . . . no C6 C7 B2 112.8(19) . . . no C6 C7 H8 105.8(19) . . . no C8 C7 B2 111.3(19) . . . no C8 C7 H8 106(2) . . . no B2 C7 H8 105.9(19) . . . no C7 C8 C9 115.2(18) . . . no C7 C8 H9 108(2) . . . no C7 C8 H10 108(2) . . . no C9 C8 H9 108(2) . . . no C9 C8 H10 107.9(19) . . . no H9 C8 H10 110(2) . . . no C8 C9 C10 112.1(17) . . . no C8 C9 H11 108.9(19) . . . no C8 C9 H12 109.1(19) . . . no C10 C9 H11 108.5(19) . . . no C10 C9 H12 108.7(18) . . . no H11 C9 H12 110(2) . . . no C3 C10 C9 115.7(18) . . . no C3 C10 H13 107.4(19) . . . no C3 C10 H14 107.8(19) . . . no C9 C10 H13 108.0(18) . . . no C9 C10 H14 108.3(18) . . . no H13 C10 H14 110(2) . . . no N12 C13 C14 108.2(17) . . . no N12 C13 H15 125.9(19) . . . no C14 C13 H15 125.8(19) . . . no C13 C14 C15 149.7(19) . . . no C13 C14 C19 106.8(19) . . . no C15 C14 C19 103.5(17) . . . no C14 C15 C16 106.8(17) . . . no C14 C15 C20 98.3(16) . . . no C14 C15 H16 115.4(19) . . . no C16 C15 C20 103.8(17) . . . no C16 C15 H16 115.4(19) . . . no C20 C15 H16 115.3(19) . . . no C15 C16 C17 102.3(17) . . . no C15 C16 H17 111(2) . . . no C15 C16 H18 111(2) . . . no C17 C16 H17 112(2) . . . no C17 C16 H18 111(2) . . . no H17 C16 H18 109(2) . . . no C16 C17 C18 104.8(17) . . . no C16 C17 H19 110(2) . . . no C16 C17 H20 110.7(19) . . . no C18 C17 H19 110.6(19) . . . no C18 C17 H20 111(2) . . . no H19 C17 H20 110(2) . . . no C17 C18 C19 104.4(18) . . . no C17 C18 C20 99.1(17) . . . no C17 C18 C23 112.9(19) . . . no C19 C18 C20 96.3(17) . . . no C19 C18 C23 121.8(19) . . . no C20 C18 C23 118.8(18) . . . no N11 C19 C14 110.6(17) . . . no N11 C19 C18 136.5(18) . . . no C14 C19 C18 112.8(18) . . . no C15 C20 C18 94.9(16) . . . no C15 C20 C21 115.2(18) . . . no C15 C20 C22 117.6(19) . . . no C18 C20 C21 112.1(18) . . . no C18 C20 C22 112.4(18) . . . no C21 C20 C22 104.7(18) . . . no C20 C21 H21 110(2) . . . no C20 C21 H22 109(2) . . . no C20 C21 H23 109(2) . . . no H21 C21 H22 110(2) . . . no H21 C21 H23 110(2) . . . no H22 C21 H23 109(2) . . . no C20 C22 H24 109(2) . . . no C20 C22 H25 109.1(19) . . . no C20 C22 H26 109(2) . . . no H24 C22 H25 110(2) . . . no H24 C22 H26 110(2) . . . no H25 C22 H26 110(2) . . . no C18 C23 H27 109(2) . . . no C18 C23 H28 109(2) . . . no C18 C23 H29 110(2) . . . no H27 C23 H28 109(2) . . . no H27 C23 H29 109(2) . . . no H28 C23 H29 110(2) . . . no N25 C26 C27 110.5(18) . . . no N25 C26 H30 125(2) . . . no C27 C26 H30 124(2) . . . no C26 C27 C28 148(2) . . . no C26 C27 C32 104.3(19) . . . no C28 C27 C32 106.9(19) . . . no C27 C28 C29 103.2(18) . . . no C27 C28 C33 101.3(16) . . . no C27 C28 H31 116(2) . . . no C29 C28 C33 100.2(18) . . . no C29 C28 H31 117(2) . . . no C33 C28 H31 117(2) . . . no C28 C29 C30 106.1(19) . . . no C28 C29 H32 110(2) . . . no C28 C29 H33 110(2) . . . no C30 C29 H32 110(2) . . . no C30 C29 H33 110(2) . . . no H32 C29 H33 110(3) . . . no C29 C30 C31 100.1(17) . . . no C29 C30 H34 111.8(19) . . . no C29 C30 H35 112(2) . . . no C31 C30 H34 111.8(19) . . . no C31 C30 H35 111.8(19) . . . no H34 C30 H35 109(2) . . . no C30 C31 C32 106.0(16) . . . no C30 C31 C33 99.8(16) . . . no C30 C31 C36 112.1(17) . . . no C32 C31 C33 97.3(16) . . . no C32 C31 C36 121.5(18) . . . no C33 C31 C36 117.1(17) . . . no N24 C32 C27 114(2) . . . no N24 C32 C31 133.6(19) . . . no C27 C32 C31 111.7(19) . . . no C28 C33 C31 93.6(16) . . . no C28 C33 C34 118.2(18) . . . no C28 C33 C35 109.4(18) . . . no C31 C33 C34 113.5(18) . . . no C31 C33 C35 112.4(17) . . . no C34 C33 C35 109.1(18) . . . no C33 C34 H36 109(2) . . . no C33 C34 H37 109.2(19) . . . no C33 C34 H38 109(2) . . . no H36 C34 H37 109(2) . . . no H36 C34 H38 110(2) . . . no H37 C34 H38 109(2) . . . no C33 C35 H39 109.1(19) . . . no C33 C35 H40 109(2) . . . no C33 C35 H41 109(2) . . . no H39 C35 H40 109(2) . . . no H39 C35 H41 110(2) . . . no H40 C35 H41 110(2) . . . no C31 C36 H42 109.1(19) . . . no C31 C36 H43 110(2) . . . no C31 C36 H44 109.3(19) . . . no H42 C36 H43 110(2) . . . no H42 C36 H44 109(2) . . . no H43 C36 H44 110(2) . . . no C40 C39 C46 112.3(17) . . . no C40 C39 B38 108.2(17) . . . no C40 C39 H45 109.7(19) . . . no C46 C39 B38 106.8(17) . . . no C46 C39 H45 109.9(18) . . . no B38 C39 H45 109.8(19) . . . no C39 C40 C41 116.8(18) . . . no C39 C40 H46 107.6(19) . . . no C39 C40 H47 107.3(19) . . . no C41 C40 H46 107.9(19) . . . no C41 C40 H47 107.5(19) . . . no H46 C40 H47 110(2) . . . no C40 C41 C42 116(2) . . . no C40 C41 H48 108(2) . . . no C40 C41 H49 108(2) . . . no C42 C41 H48 107(2) . . . no C42 C41 H49 108(2) . . . no H48 C41 H49 109(2) . . . no C41 C42 C43 117(2) . . . no C41 C42 H50 108(2) . . . no C41 C42 H51 107(2) . . . no C43 C42 H50 107(2) . . . no C43 C42 H51 107(2) . . . no H50 C42 H51 110(2) . . . no C42 C43 C44 113.1(19) . . . no C42 C43 B38 107.6(19) . . . no C42 C43 H52 108.6(19) . . . no C44 C43 B38 109.1(18) . . . no C44 C43 H52 109(2) . . . no B38 C43 H52 109.2(19) . . . no C43 C44 C45 116.2(19) . . . no C43 C44 H53 108(2) . . . no C43 C44 H54 108(2) . . . no C45 C44 H53 108(2) . . . no C45 C44 H54 108(2) . . . no H53 C44 H54 110(2) . . . no C44 C45 C46 113.1(18) . . . no C44 C45 H55 109(2) . . . no C44 C45 H56 108.7(19) . . . no C46 C45 H55 108.4(19) . . . no C46 C45 H56 109(2) . . . no H55 C45 H56 109(2) . . . no C39 C46 C45 118.1(18) . . . no C39 C46 H57 106.9(19) . . . no C39 C46 H58 106.8(19) . . . no C45 C46 H57 107(2) . . . no C45 C46 H58 107(2) . . . no H57 C46 H58 110(2) . . . no N48 C49 C50 112.6(19) . . . no N48 C49 H59 124(2) . . . no C50 C49 H59 124(2) . . . no C49 C50 C51 150(2) . . . no C49 C50 C55 103.7(19) . . . no C51 C50 C55 106.2(17) . . . no C50 C51 C52 106.4(17) . . . no C50 C51 C56 98.0(16) . . . no C50 C51 H60 115.8(19) . . . no C52 C51 C56 102.2(17) . . . no C52 C51 H60 116(2) . . . no C56 C51 H60 116.3(18) . . . no C51 C52 C53 106.4(18) . . . no C51 C52 H61 110(2) . . . no C51 C52 H62 110(2) . . . no C53 C52 H61 111(2) . . . no C53 C52 H62 110.1(19) . . . no H61 C52 H62 110(2) . . . no C52 C53 C54 100.6(17) . . . no C52 C53 H63 111(2) . . . no C52 C53 H64 112(2) . . . no C54 C53 H63 112(2) . . . no C54 C53 H64 111.8(19) . . . no H63 C53 H64 110(2) . . . no C53 C54 C55 108.1(18) . . . no C53 C54 C56 99.9(17) . . . no C53 C54 C59 112.1(17) . . . no C55 C54 C56 100.0(17) . . . no C55 C54 C59 120.4(19) . . . no C56 C54 C59 113.8(18) . . . no N47 C55 C50 110.5(18) . . . no N47 C55 C54 140(2) . . . no C50 C55 C54 109.3(18) . . . no C51 C56 C54 91.6(15) . . . no C51 C56 C57 115.6(18) . . . no C51 C56 C58 114.6(18) . . . no C54 C56 C57 112.5(17) . . . no C54 C56 C58 114.4(19) . . . no C57 C56 C58 107.7(18) . . . no C56 C57 H65 109(2) . . . no C56 C57 H66 110(2) . . . no C56 C57 H67 109(2) . . . no H65 C57 H66 110(2) . . . no H65 C57 H67 109(2) . . . no H66 C57 H67 110(2) . . . no C56 C58 H68 110(2) . . . no C56 C58 H69 110(2) . . . no C56 C58 H70 110(2) . . . no H68 C58 H69 109(2) . . . no H68 C58 H70 109(2) . . . no H69 C58 H70 109(2) . . . no C54 C59 H71 109.5(18) . . . no C54 C59 H72 109.7(19) . . . no C54 C59 H73 109.6(19) . . . no H71 C59 H72 109(2) . . . no H71 C59 H73 109(2) . . . no H72 C59 H73 109(2) . . . no N61 C62 C63 111(2) . . . no N61 C62 H74 124(2) . . . no C63 C62 H74 125(2) . . . no C62 C63 C64 154(2) . . . no C62 C63 C68 103.8(19) . . . no C64 C63 C68 102.3(17) . . . no C63 C64 C65 104.8(16) . . . no C63 C64 C69 100.6(16) . . . no C63 C64 H75 115.4(19) . . . no C65 C64 C69 103.5(16) . . . no C65 C64 H75 115.2(18) . . . no C69 C64 H75 115.5(19) . . . no C64 C65 C66 107.0(16) . . . no C64 C65 H76 109.9(19) . . . no C64 C65 H77 110.2(19) . . . no C66 C65 H76 110.0(18) . . . no C66 C65 H77 110.2(18) . . . no H76 C65 H77 109(2) . . . no C65 C66 C67 96.7(15) . . . no C65 C66 H78 112.6(18) . . . no C65 C66 H79 112.5(18) . . . no C67 C66 H78 112.6(18) . . . no C67 C66 H79 112.6(18) . . . no H78 C66 H79 109(2) . . . no C66 C67 C68 105.6(16) . . . no C66 C67 C69 104.1(16) . . . no C66 C67 C72 108.5(17) . . . no C68 C67 C69 99.6(17) . . . no C68 C67 C72 120.1(17) . . . no C69 C67 C72 117.3(18) . . . no N60 C68 C63 109.5(17) . . . no N60 C68 C67 141.1(17) . . . no C63 C68 C67 109.3(17) . . . no C64 C69 C67 93.8(16) . . . no C64 C69 C70 113.3(17) . . . no C64 C69 C71 114.5(17) . . . no C67 C69 C70 114.4(17) . . . no C67 C69 C71 116.3(17) . . . no C70 C69 C71 104.8(17) . . . no C69 C70 H80 109.2(18) . . . no C69 C70 H81 109.0(18) . . . no C69 C70 H82 109.3(18) . . . no H80 C70 H81 109(2) . . . no H80 C70 H82 110(2) . . . no H81 C70 H82 110(2) . . . no C69 C71 H83 110(2) . . . no C69 C71 H84 109.7(19) . . . no C69 C71 H85 109.6(19) . . . no H83 C71 H84 109(2) . . . no H83 C71 H85 109(2) . . . no H84 C71 H85 109(2) . . . no C67 C72 H86 109.6(18) . . . no C67 C72 H87 109.3(18) . . . no C67 C72 H88 109.5(18) . . . no H86 C72 H87 109(2) . . . no H86 C72 H88 110(2) . . . no H87 C72 H88 109(2) . . . no C76 C75 C82 109.8(16) . . . no C76 C75 B74 107.7(16) . . . no C76 C75 H89 109.8(17) . . . no C82 C75 B74 110.0(17) . . . no C82 C75 H89 109.7(18) . . . no B74 C75 H89 109.9(18) . . . no C75 C76 C77 115.7(16) . . . no C75 C76 H90 107.6(17) . . . no C75 C76 H91 107.7(17) . . . no C77 C76 H90 108.1(18) . . . no C77 C76 H91 108.1(18) . . . no H90 C76 H91 109.5(19) . . . no C76 C77 C78 112.6(18) . . . no C76 C77 H92 108(2) . . . no C76 C77 H93 109(2) . . . no C78 C77 H92 109(2) . . . no C78 C77 H93 109(2) . . . no H92 C77 H93 110(2) . . . no C77 C78 C79 114.5(17) . . . no C77 C78 H94 108.3(19) . . . no C77 C78 H95 108.3(19) . . . no C79 C78 H94 108.0(19) . . . no C79 C78 H95 108.2(19) . . . no H94 C78 H95 109(2) . . . no C78 C79 C80 113.3(17) . . . no C78 C79 B74 108.2(17) . . . no C78 C79 H96 106.9(18) . . . no C80 C79 B74 114.6(18) . . . no C80 C79 H96 106.5(18) . . . no B74 C79 H96 106.8(18) . . . no C79 C80 C81 114.6(18) . . . no C79 C80 H97 108.4(19) . . . no C79 C80 H98 108.2(19) . . . no C81 C80 H97 108.1(19) . . . no C81 C80 H98 108.0(19) . . . no H97 C80 H98 109(2) . . . no C80 C81 C82 114.5(18) . . . no C80 C81 H99 108(2) . . . no C80 C81 H100 108(2) . . . no C82 C81 H99 108.1(19) . . . no C82 C81 H100 108.2(19) . . . no H99 C81 H100 110(2) . . . no C75 C82 C81 119.6(17) . . . no C75 C82 H101 106.5(17) . . . no C75 C82 H102 106.6(18) . . . no C81 C82 H101 107.0(18) . . . no C81 C82 H102 107.2(18) . . . no H101 C82 H102 109.7(19) . . . no N84 C85 C86 108.5(17) . . . no N84 C85 H103 126(2) . . . no C86 C85 H103 125.9(19) . . . no C85 C86 C87 154.1(18) . . . no C85 C86 C91 104.1(17) . . . no C87 C86 C91 101.6(16) . . . no C86 C87 C88 107.8(15) . . . no C86 C87 C92 100.6(15) . . . no C86 C87 H104 114.0(18) . . . no C88 C87 C92 105.3(16) . . . no C88 C87 H104 114.0(17) . . . no C92 C87 H104 114.0(18) . . . no C87 C88 C89 101.7(16) . . . no C87 C88 H105 111.5(18) . . . no C87 C88 H106 111.3(18) . . . no C89 C88 H105 111.5(19) . . . no C89 C88 H106 111.4(19) . . . no H105 C88 H106 109(2) . . . no C88 C89 C90 105.9(17) . . . no C88 C89 H107 110.2(19) . . . no C88 C89 H108 110.2(18) . . . no C90 C89 H107 110.6(18) . . . no C90 C89 H108 110.5(18) . . . no H107 C89 H108 109(2) . . . no C89 C90 C91 103.5(16) . . . no C89 C90 C92 97.9(16) . . . no C89 C90 C95 118.1(18) . . . no C91 C90 C92 95.9(16) . . . no C91 C90 C95 117.5(18) . . . no C92 C90 C95 119.9(17) . . . no N83 C91 C86 111.7(18) . . . no N83 C91 C90 137.3(19) . . . no C86 C91 C90 111.0(18) . . . no C87 C92 C90 95.8(16) . . . no C87 C92 C93 115.5(17) . . . no C87 C92 C94 119.4(18) . . . no C90 C92 C93 110.8(17) . . . no C90 C92 C94 112.7(18) . . . no C93 C92 C94 102.9(17) . . . no C92 C93 H109 109.1(19) . . . no C92 C93 H110 109.1(19) . . . no C92 C93 H111 109.3(19) . . . no H109 C93 H110 109(2) . . . no H109 C93 H111 110(2) . . . no H110 C93 H111 110(2) . . . no C92 C94 H112 109(2) . . . no C92 C94 H113 109(2) . . . no C92 C94 H114 109(2) . . . no H112 C94 H113 110(2) . . . no H112 C94 H114 110(2) . . . no H113 C94 H114 110(2) . . . no C90 C95 H115 109(2) . . . no C90 C95 H116 109.4(19) . . . no C90 C95 H117 109.4(19) . . . no H115 C95 H116 110(2) . . . no H115 C95 H117 109(2) . . . no H116 C95 H117 110(2) . . . no N97 C98 C99 110.9(18) . . . no N97 C98 H118 124.8(19) . . . no C99 C98 H118 124(2) . . . no C98 C99 C100 152(2) . . . no C98 C99 C104 107.0(19) . . . no C100 C99 C104 99.9(17) . . . no C99 C100 C101 107.5(17) . . . no C99 C100 C105 102.6(16) . . . no C99 C100 H119 114.4(19) . . . no C101 C100 C105 101.9(17) . . . no C101 C100 H119 114.6(19) . . . no C105 C100 H119 114.5(19) . . . no C100 C101 C102 104.4(17) . . . no C100 C101 H120 111(2) . . . no C100 C101 H121 111(2) . . . no C102 C101 H120 111(2) . . . no C102 C101 H121 111(2) . . . no H120 C101 H121 109(2) . . . no C101 C102 C103 100.6(16) . . . no C101 C102 H122 111.7(19) . . . no C101 C102 H123 112.1(19) . . . no C103 C102 H122 111.4(18) . . . no C103 C102 H123 111.6(18) . . . no H122 C102 H123 109(2) . . . no C102 C103 C104 106.2(17) . . . no C102 C103 C105 101.3(16) . . . no C102 C103 C108 108.5(17) . . . no C104 C103 C105 98.7(17) . . . no C104 C103 C108 122.8(19) . . . no C105 C103 C108 117.0(18) . . . no N96 C104 C99 108.0(18) . . . no N96 C104 C103 138(2) . . . no C99 C104 C103 113.9(19) . . . no C100 C105 C103 91.7(16) . . . no C100 C105 C106 115.5(18) . . . no C100 C105 C107 111.6(17) . . . no C103 C105 C106 114.6(18) . . . no C103 C105 C107 113.0(18) . . . no C106 C105 C107 109.6(18) . . . no C105 C106 H124 109(2) . . . no C105 C106 H125 109(2) . . . no C105 C106 H126 110(2) . . . no H124 C106 H125 109(2) . . . no H124 C106 H126 109(2) . . . no H125 C106 H126 110(2) . . . no C105 C107 H127 109.1(19) . . . no C105 C107 H128 109.6(19) . . . no C105 C107 H129 109.6(19) . . . no H127 C107 H128 109(2) . . . no H127 C107 H129 109(2) . . . no H128 C107 H129 110(2) . . . no C103 C108 H130 110(2) . . . no C103 C108 H131 109(2) . . . no C103 C108 H132 109(2) . . . no H130 C108 H131 110(2) . . . no H130 C108 H132 110(2) . . . no H131 C108 H132 109(2) . . . no C112 C111 C118 118.7(19) . . . no C112 C111 B110 110.8(18) . . . no C112 C111 H133 106.5(19) . . . no C118 C111 B110 107.5(17) . . . no C118 C111 H133 106.2(19) . . . no B110 C111 H133 106.5(18) . . . no C111 C112 C113 113.6(18) . . . no C111 C112 H134 108(2) . . . no C111 C112 H135 108(2) . . . no C113 C112 H134 109(2) . . . no C113 C112 H135 109(2) . . . no H134 C112 H135 110(2) . . . no C112 C113 C114 111.9(18) . . . no C112 C113 H136 108.6(19) . . . no C112 C113 H137 109(2) . . . no C114 C113 H136 108.8(19) . . . no C114 C113 H137 109.0(19) . . . no H136 C113 H137 110(2) . . . no C113 C114 C115 118.1(18) . . . no C113 C114 H138 107.7(19) . . . no C113 C114 H139 107.7(19) . . . no C115 C114 H138 106.8(19) . . . no C115 C114 H139 106.9(18) . . . no H138 C114 H139 110(2) . . . no C114 C115 C116 112.9(17) . . . no C114 C115 B110 109.4(17) . . . no C114 C115 H140 109.1(18) . . . no C116 C115 B110 107.5(16) . . . no C116 C115 H140 108.9(18) . . . no B110 C115 H140 108.9(18) . . . no C115 C116 C117 116.3(17) . . . no C115 C116 H141 107.7(18) . . . no C115 C116 H142 107.9(18) . . . no C117 C116 H141 107.7(18) . . . no C117 C116 H142 107.9(19) . . . no H141 C116 H142 109.3(19) . . . no C116 C117 C118 116.5(18) . . . no C116 C117 H143 107.5(18) . . . no C116 C117 H144 107.4(18) . . . no C118 C117 H143 107.7(18) . . . no C118 C117 H144 108.1(18) . . . no H143 C117 H144 110(2) . . . no C111 C118 C117 115.9(18) . . . no C111 C118 H145 107.5(19) . . . no C111 C118 H146 108(2) . . . no C117 C118 H145 108(2) . . . no C117 C118 H146 108(2) . . . no H145 C118 H146 110(2) . . . no N120 C121 C122 107.1(17) . . . no N120 C121 H147 126(2) . . . no C122 C121 H147 127(2) . . . no C121 C122 C123 150.4(18) . . . no C121 C122 C127 102.2(17) . . . no C123 C122 C127 107.0(16) . . . no C122 C123 C124 107.6(17) . . . no C122 C123 C128 99.0(16) . . . no C122 C123 H148 115.0(19) . . . no C124 C123 C128 104.3(17) . . . no C124 C123 H148 114.6(19) . . . no C128 C123 H148 114.7(19) . . . no C123 C124 C125 99.6(17) . . . no C123 C124 H149 112(2) . . . no C123 C124 H150 112(2) . . . no C125 C124 H149 112(2) . . . no C125 C124 H150 112(2) . . . no H149 C124 H150 110(2) . . . no C124 C125 C126 108.2(16) . . . no C124 C125 H151 110.1(19) . . . no C124 C125 H152 110.1(19) . . . no C126 C125 H151 109.6(19) . . . no C126 C125 H152 109.3(19) . . . no H151 C125 H152 110(2) . . . no C125 C126 C127 106.6(16) . . . no C125 C126 C128 98.8(16) . . . no C125 C126 C131 119.1(18) . . . no C127 C126 C128 95.8(15) . . . no C127 C126 C131 118.1(17) . . . no C128 C126 C131 114.5(17) . . . no N119 C127 C122 115.8(18) . . . no N119 C127 C126 136.7(18) . . . no C122 C127 C126 107.4(16) . . . no C123 C128 C126 93.8(16) . . . no C123 C128 C129 111.1(17) . . . no C123 C128 C130 117.5(18) . . . no C126 C128 C129 111.8(17) . . . no C126 C128 C130 113.5(17) . . . no C129 C128 C130 108.6(18) . . . no C128 C129 H153 110(2) . . . no C128 C129 H154 110(2) . . . no C128 C129 H155 109.8(19) . . . no H153 C129 H154 109(2) . . . no H153 C129 H155 109(2) . . . no H154 C129 H155 109(2) . . . no C128 C130 H156 109.7(19) . . . no C128 C130 H157 109.4(19) . . . no C128 C130 H158 109.5(19) . . . no H156 C130 H157 109(2) . . . no H156 C130 H158 110(2) . . . no H157 C130 H158 109(2) . . . no C126 C131 H159 109.6(19) . . . no C126 C131 H160 109(2) . . . no C126 C131 H161 109.3(19) . . . no H159 C131 H160 110(2) . . . no H159 C131 H161 110(2) . . . no H160 C131 H161 109(2) . . . no N133 C134 C135 109.9(17) . . . no N133 C134 H162 125(2) . . . no C135 C134 H162 125(2) . . . no C134 C135 C136 150(2) . . . no C134 C135 C140 107.1(18) . . . no C136 C135 C140 103.1(18) . . . no C135 C136 C137 107.4(17) . . . no C135 C136 C141 101.7(17) . . . no C135 C136 H163 115(2) . . . no C137 C136 C141 101.7(16) . . . no C137 C136 H163 115(2) . . . no C141 C136 H163 114.9(19) . . . no C136 C137 C138 101.2(16) . . . no C136 C137 H164 111.3(18) . . . no C136 C137 H165 111.4(18) . . . no C138 C137 H164 111.6(18) . . . no C138 C137 H165 111.6(18) . . . no H164 C137 H165 110(2) . . . no C137 C138 C139 103.8(16) . . . no C137 C138 H166 110.6(19) . . . no C137 C138 H167 110.7(19) . . . no C139 C138 H166 110.9(19) . . . no C139 C138 H167 111.0(19) . . . no H166 C138 H167 110(2) . . . no C138 C139 C140 105.4(16) . . . no C138 C139 C141 99.4(15) . . . no C138 C139 C144 113.2(16) . . . no C140 C139 C141 98.6(16) . . . no C140 C139 C144 118.8(17) . . . no C141 C139 C144 118.8(16) . . . no N132 C140 C135 110.1(19) . . . no N132 C140 C139 138(2) . . . no C135 C140 C139 111.7(18) . . . no C136 C141 C139 94.0(15) . . . no C136 C141 C142 115.7(17) . . . no C136 C141 C143 112.3(17) . . . no C139 C141 C142 114.9(17) . . . no C139 C141 C143 110.6(17) . . . no C142 C141 C143 108.8(17) . . . no C141 C142 H168 109.3(19) . . . no C141 C142 H169 109.3(19) . . . no C141 C142 H170 109.4(19) . . . no H168 C142 H169 110(2) . . . no H168 C142 H170 109(2) . . . no H169 C142 H170 110(2) . . . no C141 C143 H171 109(2) . . . no C141 C143 H172 109(2) . . . no C141 C143 H173 110(2) . . . no H171 C143 H172 109(2) . . . no H171 C143 H173 110(2) . . . no H172 C143 H173 110(2) . . . no C139 C144 H174 109.5(18) . . . no C139 C144 H175 109.6(18) . . . no C139 C144 H176 109.3(18) . . . no H174 C144 H175 110(2) . . . no H174 C144 H176 109.3(19) . . . no H175 C144 H176 109(2) . . . no N12 B2 N25 104.7(17) . . . no N12 B2 C3 114(2) . . . no N12 B2 C7 112.6(19) . . . no N25 B2 C3 110.4(18) . . . no N25 B2 C7 112.0(19) . . . no C3 B2 C7 103.8(19) . . . no N48 B38 N61 105.1(17) . . . no N48 B38 C39 111.3(18) . . . no N48 B38 C43 110.7(18) . . . no N61 B38 C39 111.2(19) . . . no N61 B38 C43 110.4(18) . . . no C39 B38 C43 108.2(18) . . . no N84 B74 N97 101.6(16) . . . no N84 B74 C75 111.1(17) . . . no N84 B74 C79 112.4(17) . . . no N97 B74 C75 112.7(17) . . . no N97 B74 C79 113.3(17) . . . no C75 B74 C79 105.9(17) . . . no N120 B110 N133 103.3(17) . . . no N120 B110 C111 116.0(17) . . . no N120 B110 C115 112.7(17) . . . no N133 B110 C111 112.3(17) . . . no N133 B110 C115 110.4(17) . . . no C111 B110 C115 102.4(17) . . . no # The following lines may be used to test the character set of files sent by # network email or other means. They are not part of the CIF data archive. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./