# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data___y0801 _database_code_depnum_ccdc_archive 'CCDC 778372' #TrackingRef 'y0801.CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H40 O2 ' _chemical_formula_moiety 'C42 H40 O2 ' _chemical_formula_weight 576.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.855(2) _cell_length_b 6.2136(7) _cell_length_c 27.618(3) _cell_angle_alpha 90.0000 _cell_angle_beta 104.3513(17) _cell_angle_gamma 90.0000 _cell_volume 2968.5(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4378 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232.00 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.879 _exptl_absorpt_correction_T_max 0.989 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 28767 _diffrn_reflns_av_R_equivalents 0.075 _diffrn_reflns_theta_max 27.52 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6774 _reflns_number_gt 5762 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1180 _refine_ls_wR_factor_ref 0.2846 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6774 _refine_ls_number_parameters 398 _refine_ls_goodness_of_fit_ref 1.231 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1048P)^2^+6.4248P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.52 _refine_diff_density_min -0.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 0.61868(14) -0.6442(4) 0.40272(10) 0.0270(6) Uani 1.00 1 d . . . O(2) O -0.10757(15) 0.0844(4) 0.09838(10) 0.0283(6) Uani 1.00 1 d . . . C(1) C 0.5575(2) -0.7171(6) 0.36621(13) 0.0223(7) Uani 1.00 1 d . . . C(2) C 0.5685(2) -0.9238(6) 0.34785(13) 0.0237(8) Uani 1.00 1 d . . . C(3) C 0.5139(2) -1.0068(6) 0.30895(13) 0.0209(7) Uani 1.00 1 d . . . C(4) C 0.44556(18) -0.8915(5) 0.28684(13) 0.0168(6) Uani 1.00 1 d . . . C(5) C 0.39480(19) -0.9671(5) 0.24192(13) 0.0184(7) Uani 1.00 1 d . . . C(6) C 0.33666(19) -0.8412(5) 0.21617(12) 0.0162(6) Uani 1.00 1 d . . . C(7) C 0.31883(18) -0.6393(5) 0.23573(12) 0.0133(6) Uani 1.00 1 d . . . C(8) C 0.25852(18) -0.5005(5) 0.20592(12) 0.0159(6) Uani 1.00 1 d . . . C(9) C 0.22738(18) -0.5404(5) 0.15517(12) 0.0158(6) Uani 1.00 1 d . . . C(10) C 0.17840(18) -0.3954(5) 0.12441(12) 0.0173(7) Uani 1.00 1 d . . . C(11) C 0.15447(19) -0.2156(5) 0.14650(12) 0.0171(6) Uani 1.00 1 d . . . C(12) C 0.17657(18) -0.1795(5) 0.19827(12) 0.0147(6) Uani 1.00 1 d . . . C(13) C 0.14612(18) -0.0001(5) 0.22192(12) 0.0152(6) Uani 1.00 1 d . . . C(14) C 0.07571(19) 0.1166(5) 0.19787(12) 0.0172(7) Uani 1.00 1 d . . . C(15) C 0.01755(19) 0.0342(5) 0.15741(12) 0.0178(7) Uani 1.00 1 d . . . C(16) C -0.0479(2) 0.1536(6) 0.13676(13) 0.0210(7) Uani 1.00 1 d . . . C(17) C -0.0589(2) 0.3584(6) 0.15507(13) 0.0232(7) Uani 1.00 1 d . . . C(18) C -0.0055(2) 0.4380(6) 0.19499(14) 0.0215(7) Uani 1.00 1 d . . . C(19) C 0.06150(19) 0.3190(5) 0.21820(13) 0.0178(7) Uani 1.00 1 d . . . C(20) C 0.11112(18) 0.3921(5) 0.26364(13) 0.0166(6) Uani 1.00 1 d . . . C(21) C 0.16836(19) 0.2626(5) 0.29020(13) 0.0169(6) Uani 1.00 1 d . . . C(22) C 0.18608(18) 0.0628(5) 0.27030(12) 0.0154(6) Uani 1.00 1 d . . . C(23) C 0.24576(18) -0.0776(5) 0.30073(12) 0.0152(6) Uani 1.00 1 d . . . C(24) C 0.27670(19) -0.0374(5) 0.35150(13) 0.0187(7) Uani 1.00 1 d . . . C(25) C 0.32710(18) -0.1799(5) 0.38173(12) 0.0166(6) Uani 1.00 1 d . . . C(26) C 0.35238(18) -0.3581(5) 0.35967(12) 0.0174(7) Uani 1.00 1 d . . . C(27) C 0.32916(18) -0.3965(5) 0.30767(12) 0.0151(6) Uani 1.00 1 d . . . C(28) C 0.35946(18) -0.5754(5) 0.28374(12) 0.0159(6) Uani 1.00 1 d . . . C(29) C 0.43085(18) -0.6903(5) 0.30741(12) 0.0160(6) Uani 1.00 1 d . . . C(30) C 0.49040(18) -0.6025(6) 0.34671(12) 0.0182(7) Uani 1.00 1 d . . . C(31) C 0.26997(17) -0.2619(5) 0.27851(12) 0.0135(6) Uani 1.00 1 d . . . C(32) C 0.23543(18) -0.3125(5) 0.22730(12) 0.0137(6) Uani 1.00 1 d . . . C(33) C 0.1484(2) -0.4418(6) 0.06828(12) 0.0192(7) Uani 1.00 1 d . . . C(34) C 0.2089(2) -0.5622(7) 0.04790(14) 0.0293(9) Uani 1.00 1 d . . . C(35) C 0.0753(2) -0.5815(7) 0.06090(14) 0.0282(8) Uani 1.00 1 d . . . C(36) C 0.1283(2) -0.2329(6) 0.03777(14) 0.0315(9) Uani 1.00 1 d . . . C(37) C 0.3520(2) -0.1510(6) 0.43885(13) 0.0206(7) Uani 1.00 1 d . . . C(38) C 0.2957(2) -0.2830(7) 0.46130(14) 0.0314(9) Uani 1.00 1 d . . . C(39) C 0.3475(2) 0.0851(6) 0.45388(14) 0.0334(9) Uani 1.00 1 d . . . C(40) C 0.4341(2) -0.2314(7) 0.46096(14) 0.0337(10) Uani 1.00 1 d . . . C(41) C 0.6133(2) -0.4356(6) 0.42183(16) 0.0315(9) Uani 1.00 1 d . . . C(42) C -0.0995(2) -0.1153(7) 0.07617(17) 0.0383(10) Uani 1.00 1 d . . . H(1) H 0.6136 -1.0043 0.3625 0.028 Uiso 1.00 1 c R . . H(2) H 0.5218 -1.1450 0.2964 0.025 Uiso 1.00 1 c R . . H(3) H 0.4018 -1.1071 0.2299 0.022 Uiso 1.00 1 c R . . H(4) H 0.3070 -0.8877 0.1844 0.019 Uiso 1.00 1 c R . . H(5) H 0.2401 -0.6710 0.1412 0.019 Uiso 1.00 1 c R . . H(6) H 0.1220 -0.1134 0.1258 0.021 Uiso 1.00 1 c R . . H(7) H 0.0237 -0.1044 0.1444 0.021 Uiso 1.00 1 c R . . H(8) H -0.1033 0.4408 0.1398 0.028 Uiso 1.00 1 c R . . H(9) H -0.0132 0.5764 0.2076 0.026 Uiso 1.00 1 c R . . H(10) H 0.1044 0.5323 0.2756 0.020 Uiso 1.00 1 c R . . H(11) H 0.1969 0.3062 0.3225 0.020 Uiso 1.00 1 c R . . H(12) H 0.2628 0.0912 0.3657 0.022 Uiso 1.00 1 c R . . H(13) H 0.3864 -0.4574 0.3803 0.021 Uiso 1.00 1 c R . . H(14) H 0.4839 -0.4639 0.3596 0.022 Uiso 1.00 1 c R . . H(15) H 0.2421 -0.4582 0.0366 0.035 Uiso 1.00 1 c R . . H(16) H 0.1828 -0.6531 0.0198 0.035 Uiso 1.00 1 c R . . H(17) H 0.2404 -0.6524 0.0743 0.035 Uiso 1.00 1 c R . . H(18) H 0.0898 -0.7339 0.0626 0.034 Uiso 1.00 1 c R . . H(19) H 0.0406 -0.5506 0.0282 0.034 Uiso 1.00 1 c R . . H(20) H 0.0489 -0.5489 0.0872 0.034 Uiso 1.00 1 c R . . H(21) H 0.0742 -0.1951 0.0353 0.038 Uiso 1.00 1 c R . . H(22) H 0.1360 -0.2546 0.0042 0.038 Uiso 1.00 1 c R . . H(23) H 0.1619 -0.1163 0.0544 0.038 Uiso 1.00 1 c R . . H(24) H 0.2516 -0.1929 0.4633 0.038 Uiso 1.00 1 c R . . H(25) H 0.3224 -0.3321 0.4949 0.038 Uiso 1.00 1 c R . . H(26) H 0.2774 -0.4079 0.4400 0.038 Uiso 1.00 1 c R . . H(27) H 0.3972 0.1555 0.4556 0.040 Uiso 1.00 1 c R . . H(28) H 0.3358 0.0925 0.4867 0.040 Uiso 1.00 1 c R . . H(29) H 0.3068 0.1581 0.4290 0.040 Uiso 1.00 1 c R . . H(30) H 0.4327 -0.3840 0.4697 0.040 Uiso 1.00 1 c R . . H(31) H 0.4576 -0.1483 0.4911 0.040 Uiso 1.00 1 c R . . H(32) H 0.4649 -0.2135 0.4364 0.040 Uiso 1.00 1 c R . . H(33) H 0.6339 -0.3306 0.4020 0.038 Uiso 1.00 1 c R . . H(34) H 0.6433 -0.4293 0.4567 0.038 Uiso 1.00 1 c R . . H(35) H 0.5591 -0.4022 0.4200 0.038 Uiso 1.00 1 c R . . H(36) H -0.0752 -0.0937 0.0484 0.046 Uiso 1.00 1 c R . . H(37) H -0.1506 -0.1807 0.0636 0.046 Uiso 1.00 1 c R . . H(38) H -0.0672 -0.2107 0.1011 0.046 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.0192(12) 0.0299(15) 0.0277(13) 0.0063(11) -0.0023(10) -0.0010(11) O(2) 0.0209(12) 0.0336(16) 0.0251(13) 0.0068(11) -0.0043(10) -0.0022(12) C(1) 0.0181(16) 0.026(2) 0.0222(17) 0.0002(14) 0.0037(13) 0.0046(15) C(2) 0.0230(17) 0.025(2) 0.0220(17) 0.0061(14) 0.0046(13) 0.0067(15) C(3) 0.0249(17) 0.0150(18) 0.0245(17) 0.0091(14) 0.0095(14) 0.0060(14) C(4) 0.0142(14) 0.0176(17) 0.0204(16) 0.0027(12) 0.0079(12) 0.0024(13) C(5) 0.0229(16) 0.0141(17) 0.0214(16) 0.0032(13) 0.0116(13) 0.0025(13) C(6) 0.0196(15) 0.0142(17) 0.0160(15) -0.0021(12) 0.0067(12) -0.0033(13) C(7) 0.0160(14) 0.0108(16) 0.0145(14) 0.0009(11) 0.0062(11) 0.0014(12) C(8) 0.0129(14) 0.0180(17) 0.0175(15) -0.0017(12) 0.0049(12) 0.0014(13) C(9) 0.0158(14) 0.0147(17) 0.0183(15) 0.0020(12) 0.0068(12) -0.0017(13) C(10) 0.0145(14) 0.0205(18) 0.0165(15) 0.0006(12) 0.0032(11) -0.0008(13) C(11) 0.0166(15) 0.0166(17) 0.0185(15) 0.0020(12) 0.0049(12) 0.0020(13) C(12) 0.0123(14) 0.0151(17) 0.0177(15) 0.0001(12) 0.0059(11) 0.0012(13) C(13) 0.0140(14) 0.0129(16) 0.0205(16) -0.0010(12) 0.0080(12) -0.0004(13) C(14) 0.0172(15) 0.0188(18) 0.0170(15) 0.0021(13) 0.0071(12) 0.0045(13) C(15) 0.0184(15) 0.0161(17) 0.0197(16) 0.0012(13) 0.0062(12) 0.0015(13) C(16) 0.0185(16) 0.027(2) 0.0182(16) 0.0017(14) 0.0062(13) 0.0028(15) C(17) 0.0206(16) 0.026(2) 0.0228(17) 0.0069(14) 0.0053(13) 0.0069(15) C(18) 0.0242(17) 0.0171(18) 0.0267(18) 0.0078(14) 0.0131(14) 0.0039(15) C(19) 0.0201(15) 0.0159(17) 0.0199(16) 0.0057(13) 0.0097(13) 0.0067(13) C(20) 0.0179(15) 0.0120(16) 0.0231(16) -0.0013(12) 0.0112(13) -0.0004(13) C(21) 0.0189(15) 0.0129(17) 0.0214(16) -0.0010(12) 0.0099(12) 0.0008(13) C(22) 0.0133(14) 0.0159(17) 0.0180(15) -0.0008(12) 0.0056(12) -0.0014(13) C(23) 0.0138(14) 0.0141(17) 0.0191(15) -0.0012(12) 0.0064(12) 0.0003(13) C(24) 0.0184(15) 0.0165(18) 0.0219(17) -0.0005(13) 0.0063(13) -0.0049(14) C(25) 0.0144(14) 0.0177(17) 0.0167(15) -0.0036(12) 0.0020(11) -0.0035(13) C(26) 0.0152(14) 0.0214(18) 0.0155(15) 0.0033(13) 0.0034(12) 0.0007(13) C(27) 0.0164(14) 0.0124(16) 0.0171(15) -0.0032(12) 0.0055(12) 0.0001(12) C(28) 0.0150(14) 0.0149(17) 0.0190(15) 0.0019(12) 0.0065(12) 0.0037(13) C(29) 0.0156(14) 0.0135(16) 0.0200(15) 0.0016(12) 0.0068(12) 0.0034(13) C(30) 0.0159(15) 0.0204(18) 0.0174(15) 0.0033(13) 0.0027(12) 0.0012(13) C(31) 0.0123(13) 0.0126(16) 0.0174(15) -0.0003(11) 0.0070(11) 0.0006(12) C(32) 0.0138(14) 0.0127(16) 0.0164(15) -0.0022(11) 0.0068(11) 0.0009(12) C(33) 0.0223(16) 0.0214(19) 0.0132(15) 0.0002(13) 0.0029(12) 0.0009(13) C(34) 0.0308(19) 0.041(2) 0.0169(17) 0.0049(17) 0.0069(14) -0.0069(16) C(35) 0.0272(18) 0.035(2) 0.0192(17) -0.0075(16) -0.0003(14) -0.0042(16) C(36) 0.051(2) 0.025(2) 0.0174(17) 0.0089(18) 0.0049(16) 0.0030(16) C(37) 0.0197(16) 0.0216(19) 0.0186(16) 0.0012(13) 0.0008(12) -0.0055(14) C(38) 0.033(2) 0.042(2) 0.0203(18) -0.0034(18) 0.0078(15) -0.0001(17) C(39) 0.052(2) 0.026(2) 0.0179(18) -0.0006(18) -0.0003(17) -0.0068(16) C(40) 0.0245(19) 0.050(2) 0.0204(18) 0.0104(18) -0.0067(14) -0.0108(18) C(41) 0.0250(18) 0.024(2) 0.036(2) -0.0051(15) -0.0096(16) 0.0026(17) C(42) 0.037(2) 0.031(2) 0.036(2) 0.0042(18) -0.0121(18) -0.0040(19) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2002 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O(1) C(1) 1.367(3) yes . . O(1) C(41) 1.412(5) yes . . O(2) C(16) 1.373(4) yes . . O(2) C(42) 1.407(5) yes . . C(1) C(2) 1.412(5) yes . . C(1) C(30) 1.383(4) yes . . C(2) C(3) 1.360(4) yes . . C(3) C(4) 1.416(4) yes . . C(4) C(5) 1.423(4) yes . . C(4) C(29) 1.424(5) yes . . C(5) C(6) 1.353(4) yes . . C(6) C(7) 1.433(4) yes . . C(7) C(8) 1.463(4) yes . . C(7) C(28) 1.402(4) yes . . C(8) C(9) 1.396(4) yes . . C(8) C(32) 1.416(4) yes . . C(9) C(10) 1.389(4) yes . . C(10) C(11) 1.390(5) yes . . C(10) C(33) 1.537(4) yes . . C(11) C(12) 1.404(4) yes . . C(12) C(13) 1.463(4) yes . . C(12) C(32) 1.419(4) yes . . C(13) C(14) 1.461(4) yes . . C(13) C(22) 1.405(4) yes . . C(14) C(15) 1.419(4) yes . . C(14) C(19) 1.425(5) yes . . C(15) C(16) 1.382(4) yes . . C(16) C(17) 1.401(5) yes . . C(17) C(18) 1.360(4) yes . . C(18) C(19) 1.417(4) yes . . C(19) C(20) 1.420(4) yes . . C(20) C(21) 1.363(4) yes . . C(21) C(22) 1.424(4) yes . . C(22) C(23) 1.470(4) yes . . C(23) C(24) 1.396(4) yes . . C(23) C(31) 1.416(4) yes . . C(24) C(25) 1.385(4) yes . . C(25) C(26) 1.392(5) yes . . C(25) C(37) 1.540(4) yes . . C(26) C(27) 1.413(4) yes . . C(27) C(28) 1.464(4) yes . . C(27) C(31) 1.429(4) yes . . C(28) C(29) 1.466(4) yes . . C(29) C(30) 1.426(4) yes . . C(31) C(32) 1.431(4) yes . . C(33) C(34) 1.531(5) yes . . C(33) C(35) 1.538(5) yes . . C(33) C(36) 1.541(5) yes . . C(37) C(38) 1.542(6) yes . . C(37) C(39) 1.532(5) yes . . C(37) C(40) 1.526(5) yes . . C(2) H(1) 0.950(3) no . . C(3) H(2) 0.950(3) no . . C(5) H(3) 0.950(3) no . . C(6) H(4) 0.950(3) no . . C(9) H(5) 0.950(3) no . . C(11) H(6) 0.950(3) no . . C(15) H(7) 0.950(3) no . . C(17) H(8) 0.950(3) no . . C(18) H(9) 0.950(3) no . . C(20) H(10) 0.950(3) no . . C(21) H(11) 0.950(3) no . . C(24) H(12) 0.950(3) no . . C(26) H(13) 0.950(3) no . . C(30) H(14) 0.950(3) no . . C(34) H(15) 0.980 no . . C(34) H(16) 0.980 no . . C(34) H(17) 0.980 no . . C(35) H(18) 0.980 no . . C(35) H(19) 0.980 no . . C(35) H(20) 0.980 no . . C(36) H(21) 0.980 no . . C(36) H(22) 0.980 no . . C(36) H(23) 0.980 no . . C(38) H(24) 0.980 no . . C(38) H(25) 0.980 no . . C(38) H(26) 0.980 no . . C(39) H(27) 0.980 no . . C(39) H(28) 0.980 no . . C(39) H(29) 0.980 no . . C(40) H(30) 0.980 no . . C(40) H(31) 0.980 no . . C(40) H(32) 0.980 no . . C(41) H(33) 0.980 no . . C(41) H(34) 0.980 no . . C(41) H(35) 0.980 no . . C(42) H(36) 0.980 no . . C(42) H(37) 0.980 no . . C(42) H(38) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) O(1) C(41) 117.6(2) yes . . . C(16) O(2) C(42) 118.0(2) yes . . . O(1) C(1) C(2) 114.2(3) yes . . . O(1) C(1) C(30) 125.0(3) yes . . . C(2) C(1) C(30) 120.8(3) yes . . . C(1) C(2) C(3) 119.5(3) yes . . . C(2) C(3) C(4) 121.4(3) yes . . . C(3) C(4) C(5) 120.2(3) yes . . . C(3) C(4) C(29) 119.8(2) yes . . . C(5) C(4) C(29) 119.8(2) yes . . . C(4) C(5) C(6) 120.5(3) yes . . . C(5) C(6) C(7) 121.4(2) yes . . . C(6) C(7) C(8) 120.3(2) yes . . . C(6) C(7) C(28) 119.6(2) yes . . . C(8) C(7) C(28) 120.1(3) yes . . . C(7) C(8) C(9) 121.0(3) yes . . . C(7) C(8) C(32) 120.1(2) yes . . . C(9) C(8) C(32) 118.7(2) yes . . . C(8) C(9) C(10) 122.2(3) yes . . . C(9) C(10) C(11) 117.9(2) yes . . . C(9) C(10) C(33) 120.3(3) yes . . . C(11) C(10) C(33) 121.7(2) yes . . . C(10) C(11) C(12) 122.4(2) yes . . . C(11) C(12) C(13) 122.3(2) yes . . . C(11) C(12) C(32) 117.7(3) yes . . . C(13) C(12) C(32) 119.8(2) yes . . . C(12) C(13) C(14) 123.3(2) yes . . . C(12) C(13) C(22) 118.6(2) yes . . . C(14) C(13) C(22) 118.1(3) yes . . . C(13) C(14) C(15) 123.9(3) yes . . . C(13) C(14) C(19) 118.4(2) yes . . . C(15) C(14) C(19) 117.5(2) yes . . . C(14) C(15) C(16) 120.7(3) yes . . . O(2) C(16) C(15) 124.5(3) yes . . . O(2) C(16) C(17) 114.3(3) yes . . . C(15) C(16) C(17) 121.3(3) yes . . . C(16) C(17) C(18) 119.3(3) yes . . . C(17) C(18) C(19) 121.4(3) yes . . . C(14) C(19) C(18) 119.7(2) yes . . . C(14) C(19) C(20) 119.8(2) yes . . . C(18) C(19) C(20) 120.3(3) yes . . . C(19) C(20) C(21) 120.5(3) yes . . . C(20) C(21) C(22) 121.0(2) yes . . . C(13) C(22) C(21) 120.0(2) yes . . . C(13) C(22) C(23) 120.3(3) yes . . . C(21) C(22) C(23) 119.7(2) yes . . . C(22) C(23) C(24) 121.2(3) yes . . . C(22) C(23) C(31) 119.2(2) yes . . . C(24) C(23) C(31) 119.5(2) yes . . . C(23) C(24) C(25) 121.8(3) yes . . . C(24) C(25) C(26) 118.5(2) yes . . . C(24) C(25) C(37) 121.5(3) yes . . . C(26) C(25) C(37) 119.9(2) yes . . . C(25) C(26) C(27) 122.3(2) yes . . . C(26) C(27) C(28) 122.6(2) yes . . . C(26) C(27) C(31) 117.6(3) yes . . . C(28) C(27) C(31) 119.6(2) yes . . . C(7) C(28) C(27) 118.7(2) yes . . . C(7) C(28) C(29) 118.2(3) yes . . . C(27) C(28) C(29) 123.1(2) yes . . . C(4) C(29) C(28) 118.4(2) yes . . . C(4) C(29) C(30) 117.6(2) yes . . . C(28) C(29) C(30) 123.7(3) yes . . . C(1) C(30) C(29) 120.7(3) yes . . . C(23) C(31) C(27) 119.4(2) yes . . . C(23) C(31) C(32) 120.2(2) yes . . . C(27) C(31) C(32) 120.4(3) yes . . . C(8) C(32) C(12) 119.8(2) yes . . . C(8) C(32) C(31) 119.7(2) yes . . . C(12) C(32) C(31) 120.5(3) yes . . . C(10) C(33) C(34) 111.2(2) yes . . . C(10) C(33) C(35) 108.1(3) yes . . . C(10) C(33) C(36) 111.7(2) yes . . . C(34) C(33) C(35) 109.2(3) yes . . . C(34) C(33) C(36) 107.5(3) yes . . . C(35) C(33) C(36) 109.1(2) yes . . . C(25) C(37) C(38) 107.3(2) yes . . . C(25) C(37) C(39) 111.6(2) yes . . . C(25) C(37) C(40) 112.2(3) yes . . . C(38) C(37) C(39) 108.5(3) yes . . . C(38) C(37) C(40) 108.8(3) yes . . . C(39) C(37) C(40) 108.3(3) yes . . . C(1) C(2) H(1) 120.3(3) no . . . C(3) C(2) H(1) 120.2(3) no . . . C(2) C(3) H(2) 119.3(3) no . . . C(4) C(3) H(2) 119.3(3) no . . . C(4) C(5) H(3) 119.7(3) no . . . C(6) C(5) H(3) 119.7(3) no . . . C(5) C(6) H(4) 119.3(3) no . . . C(7) C(6) H(4) 119.3(3) no . . . C(8) C(9) H(5) 118.9(3) no . . . C(10) C(9) H(5) 118.9(3) no . . . C(10) C(11) H(6) 118.8(3) no . . . C(12) C(11) H(6) 118.8(3) no . . . C(14) C(15) H(7) 119.7(3) no . . . C(16) C(15) H(7) 119.7(3) no . . . C(16) C(17) H(8) 120.4(3) no . . . C(18) C(17) H(8) 120.4(3) no . . . C(17) C(18) H(9) 119.3(3) no . . . C(19) C(18) H(9) 119.3(3) no . . . C(19) C(20) H(10) 119.8(3) no . . . C(21) C(20) H(10) 119.8(3) no . . . C(20) C(21) H(11) 119.5(3) no . . . C(22) C(21) H(11) 119.5(3) no . . . C(23) C(24) H(12) 119.1(3) no . . . C(25) C(24) H(12) 119.1(3) no . . . C(25) C(26) H(13) 118.9(3) no . . . C(27) C(26) H(13) 118.9(3) no . . . C(1) C(30) H(14) 119.7(2) no . . . C(29) C(30) H(14) 119.7(3) no . . . C(33) C(34) H(15) 109.5 no . . . C(33) C(34) H(16) 109.5 no . . . C(33) C(34) H(17) 109.5 no . . . H(15) C(34) H(16) 109.5 no . . . H(15) C(34) H(17) 109.5 no . . . H(16) C(34) H(17) 109.5 no . . . C(33) C(35) H(18) 109.5 no . . . C(33) C(35) H(19) 109.5 no . . . C(33) C(35) H(20) 109.5 no . . . H(18) C(35) H(19) 109.5 no . . . H(18) C(35) H(20) 109.5 no . . . H(19) C(35) H(20) 109.5 no . . . C(33) C(36) H(21) 109.5 no . . . C(33) C(36) H(22) 109.5 no . . . C(33) C(36) H(23) 109.5 no . . . H(21) C(36) H(22) 109.5 no . . . H(21) C(36) H(23) 109.5 no . . . H(22) C(36) H(23) 109.5 no . . . C(37) C(38) H(24) 109.5 no . . . C(37) C(38) H(25) 109.5 no . . . C(37) C(38) H(26) 109.5 no . . . H(24) C(38) H(25) 109.5 no . . . H(24) C(38) H(26) 109.5 no . . . H(25) C(38) H(26) 109.5 no . . . C(37) C(39) H(27) 109.5 no . . . C(37) C(39) H(28) 109.5 no . . . C(37) C(39) H(29) 109.5 no . . . H(27) C(39) H(28) 109.5 no . . . H(27) C(39) H(29) 109.5 no . . . H(28) C(39) H(29) 109.5 no . . . C(37) C(40) H(30) 109.5 no . . . C(37) C(40) H(31) 109.5 no . . . C(37) C(40) H(32) 109.5 no . . . H(30) C(40) H(31) 109.5 no . . . H(30) C(40) H(32) 109.5 no . . . H(31) C(40) H(32) 109.5 no . . . O(1) C(41) H(33) 109.5 no . . . O(1) C(41) H(34) 109.5 no . . . O(1) C(41) H(35) 109.5 no . . . H(33) C(41) H(34) 109.5 no . . . H(33) C(41) H(35) 109.5 no . . . H(34) C(41) H(35) 109.5 no . . . O(2) C(42) H(36) 109.5 no . . . O(2) C(42) H(37) 109.5 no . . . O(2) C(42) H(38) 109.5 no . . . H(36) C(42) H(37) 109.5 no . . . H(36) C(42) H(38) 109.5 no . . . H(37) C(42) H(38) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(41) O(1) C(1) C(2) 177.9(3) ? . . . . C(41) O(1) C(1) C(30) -0.4(5) ? . . . . C(42) O(2) C(16) C(15) -4.6(5) ? . . . . C(42) O(2) C(16) C(17) 177.0(3) ? . . . . O(1) C(1) C(2) C(3) -175.3(3) ? . . . . O(1) C(1) C(30) C(29) 177.9(3) ? . . . . C(2) C(1) C(30) C(29) -0.3(5) ? . . . . C(30) C(1) C(2) C(3) 3.1(5) ? . . . . C(1) C(2) C(3) C(4) -0.9(6) ? . . . . C(2) C(3) C(4) C(5) 171.0(3) ? . . . . C(2) C(3) C(4) C(29) -3.9(5) ? . . . . C(3) C(4) C(5) C(6) -169.0(3) ? . . . . C(3) C(4) C(29) C(28) -179.8(3) ? . . . . C(3) C(4) C(29) C(30) 6.5(5) ? . . . . C(5) C(4) C(29) C(28) 5.3(5) ? . . . . C(5) C(4) C(29) C(30) -168.4(3) ? . . . . C(29) C(4) C(5) C(6) 5.9(5) ? . . . . C(4) C(5) C(6) C(7) -7.0(5) ? . . . . C(5) C(6) C(7) C(8) 176.5(3) ? . . . . C(5) C(6) C(7) C(28) -3.6(5) ? . . . . C(6) C(7) C(8) C(9) -12.0(5) ? . . . . C(6) C(7) C(8) C(32) 173.3(3) ? . . . . C(6) C(7) C(28) C(27) -165.9(3) ? . . . . C(6) C(7) C(28) C(29) 14.6(5) ? . . . . C(8) C(7) C(28) C(27) 14.0(5) ? . . . . C(8) C(7) C(28) C(29) -165.5(3) ? . . . . C(28) C(7) C(8) C(9) 168.1(3) ? . . . . C(28) C(7) C(8) C(32) -6.6(5) ? . . . . C(7) C(8) C(9) C(10) -170.6(3) ? . . . . C(7) C(8) C(32) C(12) -179.6(3) ? . . . . C(7) C(8) C(32) C(31) -1.6(5) ? . . . . C(9) C(8) C(32) C(12) 5.6(5) ? . . . . C(9) C(8) C(32) C(31) -176.3(3) ? . . . . C(32) C(8) C(9) C(10) 4.1(5) ? . . . . C(8) C(9) C(10) C(11) -6.2(5) ? . . . . C(8) C(9) C(10) C(33) 177.3(3) ? . . . . C(9) C(10) C(11) C(12) -1.5(5) ? . . . . C(9) C(10) C(33) C(34) -33.8(4) ? . . . . C(9) C(10) C(33) C(35) 86.0(3) ? . . . . C(9) C(10) C(33) C(36) -153.9(3) ? . . . . C(11) C(10) C(33) C(34) 149.8(3) ? . . . . C(11) C(10) C(33) C(35) -90.4(4) ? . . . . C(11) C(10) C(33) C(36) 29.7(4) ? . . . . C(33) C(10) C(11) C(12) 175.0(3) ? . . . . C(10) C(11) C(12) C(13) -174.7(3) ? . . . . C(10) C(11) C(12) C(32) 10.8(5) ? . . . . C(11) C(12) C(13) C(14) 18.6(5) ? . . . . C(11) C(12) C(13) C(22) -161.9(3) ? . . . . C(11) C(12) C(32) C(8) -12.7(5) ? . . . . C(11) C(12) C(32) C(31) 169.3(3) ? . . . . C(13) C(12) C(32) C(8) 172.6(3) ? . . . . C(13) C(12) C(32) C(31) -5.4(5) ? . . . . C(32) C(12) C(13) C(14) -167.1(3) ? . . . . C(32) C(12) C(13) C(22) 12.5(5) ? . . . . C(12) C(13) C(14) C(15) 19.9(5) ? . . . . C(12) C(13) C(14) C(19) -164.6(3) ? . . . . C(12) C(13) C(22) C(21) 166.5(3) ? . . . . C(12) C(13) C(22) C(23) -14.0(5) ? . . . . C(14) C(13) C(22) C(21) -13.9(5) ? . . . . C(14) C(13) C(22) C(23) 165.6(3) ? . . . . C(22) C(13) C(14) C(15) -159.6(3) ? . . . . C(22) C(13) C(14) C(19) 15.8(5) ? . . . . C(13) C(14) C(15) C(16) 179.5(3) ? . . . . C(13) C(14) C(19) C(18) 178.6(3) ? . . . . C(13) C(14) C(19) C(20) -6.3(5) ? . . . . C(15) C(14) C(19) C(18) -5.7(5) ? . . . . C(15) C(14) C(19) C(20) 169.4(3) ? . . . . C(19) C(14) C(15) C(16) 4.1(5) ? . . . . C(14) C(15) C(16) O(2) -178.5(3) ? . . . . C(14) C(15) C(16) C(17) -0.2(4) ? . . . . O(2) C(16) C(17) C(18) 176.3(3) ? . . . . C(15) C(16) C(17) C(18) -2.2(6) ? . . . . C(16) C(17) C(18) C(19) 0.5(6) ? . . . . C(17) C(18) C(19) C(14) 3.5(5) ? . . . . C(17) C(18) C(19) C(20) -171.6(3) ? . . . . C(14) C(19) C(20) C(21) -5.6(5) ? . . . . C(18) C(19) C(20) C(21) 169.5(3) ? . . . . C(19) C(20) C(21) C(22) 7.9(5) ? . . . . C(20) C(21) C(22) C(13) 2.2(5) ? . . . . C(20) C(21) C(22) C(23) -177.3(3) ? . . . . C(13) C(22) C(23) C(24) -168.8(3) ? . . . . C(13) C(22) C(23) C(31) 8.6(5) ? . . . . C(21) C(22) C(23) C(24) 10.6(5) ? . . . . C(21) C(22) C(23) C(31) -171.9(3) ? . . . . C(22) C(23) C(24) C(25) 173.4(3) ? . . . . C(22) C(23) C(31) C(27) 178.7(3) ? . . . . C(22) C(23) C(31) C(32) -1.3(4) ? . . . . C(24) C(23) C(31) C(27) -3.8(5) ? . . . . C(24) C(23) C(31) C(32) 176.2(3) ? . . . . C(31) C(23) C(24) C(25) -4.1(5) ? . . . . C(23) C(24) C(25) C(26) 5.6(5) ? . . . . C(23) C(24) C(25) C(37) -171.3(3) ? . . . . C(24) C(25) C(26) C(27) 0.8(5) ? . . . . C(24) C(25) C(37) C(38) 92.5(4) ? . . . . C(24) C(25) C(37) C(39) -26.2(4) ? . . . . C(24) C(25) C(37) C(40) -148.0(3) ? . . . . C(26) C(25) C(37) C(38) -84.4(4) ? . . . . C(26) C(25) C(37) C(39) 156.9(3) ? . . . . C(26) C(25) C(37) C(40) 35.1(4) ? . . . . C(37) C(25) C(26) C(27) 177.8(3) ? . . . . C(25) C(26) C(27) C(28) 175.8(3) ? . . . . C(25) C(26) C(27) C(31) -8.4(5) ? . . . . C(26) C(27) C(28) C(7) 162.1(3) ? . . . . C(26) C(27) C(28) C(29) -18.5(5) ? . . . . C(26) C(27) C(31) C(23) 9.8(4) ? . . . . C(26) C(27) C(31) C(32) -170.3(3) ? . . . . C(28) C(27) C(31) C(23) -174.3(3) ? . . . . C(28) C(27) C(31) C(32) 5.6(4) ? . . . . C(31) C(27) C(28) C(7) -13.6(4) ? . . . . C(31) C(27) C(28) C(29) 165.8(3) ? . . . . C(7) C(28) C(29) C(4) -15.4(5) ? . . . . C(7) C(28) C(29) C(30) 157.9(3) ? . . . . C(27) C(28) C(29) C(4) 165.2(3) ? . . . . C(27) C(28) C(29) C(30) -21.5(5) ? . . . . C(4) C(29) C(30) C(1) -4.5(5) ? . . . . C(28) C(29) C(30) C(1) -177.8(3) ? . . . . C(23) C(31) C(32) C(8) -178.2(3) ? . . . . C(23) C(31) C(32) C(12) -0.1(4) ? . . . . C(27) C(31) C(32) C(8) 1.9(5) ? . . . . C(27) C(31) C(32) C(12) 179.9(3) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(2) C(38) 3.455(4) ? . 2_555 C(3) C(6) 3.583(5) ? . 2_645 C(3) C(7) 3.599(5) ? . 2_645 C(5) C(23) 3.512(5) ? . 1_545 C(5) C(27) 3.584(5) ? . 1_545 C(5) C(31) 3.234(5) ? . 1_545 C(5) C(32) 3.507(4) ? . 1_545 C(6) C(3) 3.583(5) ? . 2_655 C(6) C(12) 3.483(4) ? . 1_545 C(6) C(13) 3.584(4) ? . 1_545 C(6) C(22) 3.437(5) ? . 1_545 C(6) C(23) 3.482(5) ? . 1_545 C(6) C(31) 3.497(4) ? . 1_545 C(6) C(32) 3.495(4) ? . 1_545 C(7) C(3) 3.599(5) ? . 2_655 C(7) C(21) 3.443(5) ? . 1_545 C(7) C(22) 3.328(4) ? . 1_545 C(8) C(20) 3.463(5) ? . 1_545 C(8) C(21) 3.469(5) ? . 1_545 C(12) C(6) 3.483(4) ? . 1_565 C(12) C(20) 3.572(5) ? . 1_545 C(13) C(6) 3.584(4) ? . 1_565 C(20) C(8) 3.463(5) ? . 1_565 C(20) C(12) 3.572(5) ? . 1_565 C(20) C(31) 3.501(4) ? . 1_565 C(20) C(32) 3.226(5) ? . 1_565 C(21) C(7) 3.443(5) ? . 1_565 C(21) C(8) 3.469(5) ? . 1_565 C(21) C(27) 3.504(4) ? . 1_565 C(21) C(31) 3.524(4) ? . 1_565 C(21) C(32) 3.529(5) ? . 1_565 C(22) C(6) 3.437(5) ? . 1_565 C(22) C(7) 3.328(4) ? . 1_565 C(23) C(5) 3.512(5) ? . 1_565 C(23) C(6) 3.482(5) ? . 1_565 C(27) C(5) 3.584(5) ? . 1_565 C(27) C(21) 3.504(4) ? . 1_545 C(31) C(5) 3.234(5) ? . 1_565 C(31) C(6) 3.497(4) ? . 1_565 C(31) C(20) 3.501(4) ? . 1_545 C(31) C(21) 3.524(4) ? . 1_545 C(32) C(5) 3.507(4) ? . 1_565 C(32) C(6) 3.495(4) ? . 1_565 C(32) C(20) 3.226(5) ? . 1_545 C(32) C(21) 3.529(5) ? . 1_545 C(38) O(2) 3.455(4) ? . 2_545 O(1) H(3) 3.598(2) ? . 2_655 O(1) H(4) 3.417(2) ? . 2_655 O(1) H(15) 3.275 ? . 2_645 O(1) H(25) 2.767 ? . 3_646 O(2) H(10) 3.481(2) ? . 2_545 O(2) H(11) 3.469(3) ? . 2_545 O(2) H(22) 2.948 ? . 3_555 O(2) H(24) 3.043 ? . 2_555 O(2) H(26) 2.954 ? . 2_555 C(1) H(3) 3.000(3) ? . 2_655 C(2) H(3) 3.055(3) ? . 2_655 C(2) H(33) 3.021 ? . 1_545 C(3) H(3) 3.223(3) ? . 2_655 C(3) H(14) 3.269(3) ? . 1_545 C(3) H(33) 3.538 ? . 1_545 C(4) H(2) 2.938(3) ? . 2_655 C(4) H(3) 3.375(3) ? . 2_655 C(5) H(2) 2.850(3) ? . 2_655 C(6) H(1) 3.295(3) ? . 2_655 C(6) H(2) 2.903(3) ? . 2_655 C(6) H(33) 3.433 ? . 2_645 C(7) H(1) 3.339(3) ? . 2_655 C(7) H(2) 3.184(3) ? . 2_655 C(8) H(1) 3.306(3) ? . 2_655 C(8) H(3) 3.481(3) ? . 1_565 C(9) H(1) 3.007(3) ? . 2_655 C(11) H(4) 3.355(3) ? . 1_565 C(12) H(4) 3.050(3) ? . 1_565 C(12) H(10) 3.286(3) ? . 1_545 C(13) H(4) 3.360(3) ? . 1_565 C(13) H(9) 3.456(3) ? . 2_545 C(13) H(10) 3.427(3) ? . 1_545 C(14) H(9) 3.094(3) ? . 2_545 C(14) H(10) 3.510(3) ? . 2_545 C(15) H(9) 3.270(3) ? . 1_545 C(15) H(10) 3.187(3) ? . 2_545 C(15) H(18) 3.503 ? . 1_565 C(15) H(20) 3.365 ? . 1_565 C(16) H(10) 2.941(3) ? . 2_545 C(16) H(20) 3.074 ? . 1_565 C(17) H(10) 3.033(3) ? . 2_545 C(17) H(20) 3.057 ? . 1_565 C(17) H(38) 3.051 ? . 1_565 C(18) H(7) 3.266(3) ? . 1_565 C(18) H(9) 3.458(3) ? . 2_545 C(18) H(10) 3.293(3) ? . 2_545 C(18) H(20) 3.353 ? . 1_565 C(18) H(38) 3.360 ? . 1_565 C(19) H(9) 2.845(3) ? . 2_545 C(19) H(10) 3.497(3) ? . 2_545 C(20) H(9) 2.869(3) ? . 2_545 C(21) H(8) 3.194(3) ? . 2_545 C(21) H(9) 3.017(3) ? . 2_545 C(22) H(4) 3.595(3) ? . 1_565 C(22) H(8) 3.279(3) ? . 2_545 C(22) H(9) 3.293(3) ? . 2_545 C(23) H(8) 3.355(3) ? . 2_545 C(23) H(10) 3.444(3) ? . 1_545 C(24) H(8) 3.167(3) ? . 2_545 C(26) H(11) 3.421(3) ? . 1_545 C(27) H(3) 3.302(3) ? . 1_565 C(27) H(11) 3.105(3) ? . 1_545 C(28) H(2) 3.450(3) ? . 2_655 C(28) H(3) 3.436(3) ? . 1_565 C(28) H(11) 3.414(3) ? . 1_545 C(29) H(2) 3.195(3) ? . 2_655 C(29) H(3) 3.433(3) ? . 2_655 C(30) H(2) 3.273(3) ? . 1_565 C(30) H(3) 3.195(3) ? . 2_655 C(31) H(3) 3.136(3) ? . 1_565 C(31) H(10) 3.204(3) ? . 1_545 C(31) H(11) 3.342(3) ? . 1_545 C(32) H(3) 3.217(3) ? . 1_565 C(32) H(4) 3.279(3) ? . 1_565 C(32) H(10) 3.120(3) ? . 1_545 C(34) H(1) 3.522(3) ? . 2_655 C(34) H(23) 3.559 ? . 1_545 C(34) H(24) 3.071 ? . 4_544 C(34) H(28) 3.151 ? . 4_544 C(34) H(33) 3.264 ? . 2_645 C(34) H(34) 3.514 ? . 2_645 C(34) H(37) 3.395 ? . 3_545 C(35) H(19) 2.913 ? . 3_545 C(35) H(21) 3.549 ? . 3_545 C(36) H(18) 3.285 ? . 1_565 C(36) H(19) 3.391 ? . 3_545 C(36) H(24) 3.395 ? . 4_544 C(36) H(36) 3.092 ? . 3_555 C(38) H(15) 2.910 ? . 4_545 C(38) H(22) 3.357 ? . 4_545 C(38) H(34) 2.879 ? . 3_646 C(38) H(37) 3.523 ? . 2_545 C(39) H(15) 3.393 ? . 4_545 C(39) H(26) 3.377 ? . 1_565 C(39) H(31) 3.457 ? . 3_656 C(39) H(34) 3.240 ? . 3_656 C(40) H(27) 3.340 ? . 3_656 C(40) H(30) 3.575 ? . 3_646 C(40) H(31) 3.128 ? . 3_656 C(41) H(1) 3.141(4) ? . 1_565 C(41) H(4) 3.577(4) ? . 2_655 C(41) H(17) 3.129 ? . 2_655 C(41) H(25) 2.717 ? . 3_646 C(41) H(28) 3.259 ? . 3_656 C(41) H(30) 3.483 ? . 3_646 C(42) H(8) 3.280(4) ? . 1_545 C(42) H(16) 3.057 ? . 3_545 C(42) H(22) 3.149 ? . 3_555 C(42) H(26) 3.354 ? . 2_555 H(1) C(6) 3.295(3) ? . 2_645 H(1) C(7) 3.339(3) ? . 2_645 H(1) C(8) 3.306(3) ? . 2_645 H(1) C(9) 3.007(3) ? . 2_645 H(1) C(34) 3.522(3) ? . 2_645 H(1) C(41) 3.141(4) ? . 1_545 H(1) H(3) 3.513 ? . 2_655 H(1) H(4) 3.206 ? . 2_645 H(1) H(5) 2.836 ? . 2_645 H(1) H(15) 3.305 ? . 2_645 H(1) H(17) 2.903 ? . 2_645 H(1) H(33) 2.288 ? . 1_545 H(1) H(35) 3.217 ? . 1_545 H(2) C(4) 2.938(3) ? . 2_645 H(2) C(5) 2.850(3) ? . 2_645 H(2) C(6) 2.903(3) ? . 2_645 H(2) C(7) 3.184(3) ? . 2_645 H(2) C(28) 3.450(3) ? . 2_645 H(2) C(29) 3.195(3) ? . 2_645 H(2) C(30) 3.273(3) ? . 1_545 H(2) H(3) 3.335 ? . 2_645 H(2) H(4) 3.331 ? . 2_645 H(2) H(14) 2.832 ? . 1_545 H(2) H(33) 3.310 ? . 1_545 H(3) O(1) 3.598(2) ? . 2_645 H(3) C(1) 3.000(3) ? . 2_645 H(3) C(2) 3.055(3) ? . 2_645 H(3) C(3) 3.223(3) ? . 2_645 H(3) C(4) 3.375(3) ? . 2_645 H(3) C(8) 3.481(3) ? . 1_545 H(3) C(27) 3.302(3) ? . 1_545 H(3) C(28) 3.436(3) ? . 1_545 H(3) C(29) 3.433(3) ? . 2_645 H(3) C(30) 3.195(3) ? . 2_645 H(3) C(31) 3.136(3) ? . 1_545 H(3) C(32) 3.217(3) ? . 1_545 H(3) H(1) 3.513 ? . 2_645 H(3) H(2) 3.335 ? . 2_655 H(4) O(1) 3.417(2) ? . 2_645 H(4) C(11) 3.355(3) ? . 1_545 H(4) C(12) 3.050(3) ? . 1_545 H(4) C(13) 3.360(3) ? . 1_545 H(4) C(22) 3.595(3) ? . 1_545 H(4) C(32) 3.279(3) ? . 1_545 H(4) C(41) 3.577(4) ? . 2_645 H(4) H(1) 3.206 ? . 2_655 H(4) H(2) 3.331 ? . 2_655 H(4) H(6) 3.585 ? . 1_545 H(4) H(33) 2.861 ? . 2_645 H(5) H(1) 2.836 ? . 2_655 H(5) H(6) 3.427 ? . 1_545 H(5) H(33) 2.966 ? . 2_645 H(6) H(4) 3.585 ? . 1_565 H(6) H(5) 3.427 ? . 1_565 H(6) H(18) 2.905 ? . 1_565 H(7) C(18) 3.266(3) ? . 1_545 H(7) H(9) 2.825 ? . 1_545 H(8) C(21) 3.194(3) ? . 2_555 H(8) C(22) 3.279(3) ? . 2_555 H(8) C(23) 3.355(3) ? . 2_555 H(8) C(24) 3.167(3) ? . 2_555 H(8) C(42) 3.280(4) ? . 1_565 H(8) H(10) 3.453 ? . 2_545 H(8) H(11) 3.146 ? . 2_555 H(8) H(12) 2.965 ? . 2_555 H(8) H(20) 3.385 ? . 1_565 H(8) H(24) 3.474 ? . 2_555 H(8) H(37) 3.129 ? . 1_565 H(8) H(38) 2.568 ? . 1_565 H(9) C(13) 3.456(3) ? . 2_555 H(9) C(14) 3.094(3) ? . 2_555 H(9) C(15) 3.270(3) ? . 1_565 H(9) C(18) 3.458(3) ? . 2_555 H(9) C(19) 2.845(3) ? . 2_555 H(9) C(20) 2.869(3) ? . 2_555 H(9) C(21) 3.017(3) ? . 2_555 H(9) C(22) 3.293(3) ? . 2_555 H(9) H(7) 2.825 ? . 1_565 H(9) H(10) 3.357 ? . 2_555 H(9) H(11) 3.484 ? . 2_555 H(9) H(38) 3.151 ? . 1_565 H(10) O(2) 3.481(2) ? . 2_555 H(10) C(12) 3.286(3) ? . 1_565 H(10) C(13) 3.427(3) ? . 1_565 H(10) C(14) 3.510(3) ? . 2_555 H(10) C(15) 3.187(3) ? . 2_555 H(10) C(16) 2.941(3) ? . 2_555 H(10) C(17) 3.033(3) ? . 2_555 H(10) C(18) 3.293(3) ? . 2_555 H(10) C(19) 3.497(3) ? . 2_555 H(10) C(23) 3.444(3) ? . 1_565 H(10) C(31) 3.204(3) ? . 1_565 H(10) C(32) 3.120(3) ? . 1_565 H(10) H(8) 3.453 ? . 2_555 H(10) H(9) 3.357 ? . 2_545 H(11) O(2) 3.469(3) ? . 2_555 H(11) C(26) 3.421(3) ? . 1_565 H(11) C(27) 3.105(3) ? . 1_565 H(11) C(28) 3.414(3) ? . 1_565 H(11) C(31) 3.342(3) ? . 1_565 H(11) H(8) 3.146 ? . 2_545 H(11) H(9) 3.484 ? . 2_545 H(11) H(37) 3.447 ? . 2_555 H(11) H(38) 3.501 ? . 2_555 H(12) H(8) 2.965 ? . 2_545 H(12) H(13) 3.530 ? . 1_565 H(12) H(37) 3.432 ? . 2_555 H(13) H(12) 3.530 ? . 1_545 H(13) H(27) 3.154 ? . 1_545 H(13) H(29) 3.239 ? . 1_545 H(14) C(3) 3.269(3) ? . 1_565 H(14) H(2) 2.832 ? . 1_565 H(15) O(1) 3.275 ? . 2_655 H(15) C(38) 2.910 ? . 4_544 H(15) C(39) 3.393 ? . 4_544 H(15) H(1) 3.305 ? . 2_655 H(15) H(24) 2.274 ? . 4_544 H(15) H(25) 2.730 ? . 4_544 H(15) H(28) 2.556 ? . 4_544 H(15) H(33) 3.358 ? . 2_645 H(15) H(34) 3.550 ? . 2_645 H(16) C(42) 3.057 ? . 3_545 H(16) H(23) 3.085 ? . 1_545 H(16) H(24) 3.083 ? . 4_544 H(16) H(28) 3.110 ? . 4_544 H(16) H(34) 3.465 ? . 2_645 H(16) H(36) 2.814 ? . 3_545 H(16) H(37) 2.457 ? . 3_545 H(16) H(38) 3.564 ? . 3_545 H(17) C(41) 3.129 ? . 2_645 H(17) H(1) 2.903 ? . 2_655 H(17) H(23) 3.193 ? . 1_545 H(17) H(28) 3.308 ? . 4_544 H(17) H(33) 2.442 ? . 2_645 H(17) H(34) 2.981 ? . 2_645 H(18) C(15) 3.503 ? . 1_545 H(18) C(36) 3.285 ? . 1_545 H(18) H(6) 2.905 ? . 1_545 H(18) H(19) 3.456 ? . 3_545 H(18) H(21) 2.959 ? . 1_545 H(18) H(21) 3.487 ? . 3_545 H(18) H(23) 2.738 ? . 1_545 H(18) H(36) 3.197 ? . 3_545 H(19) C(35) 2.913 ? . 3_545 H(19) C(36) 3.391 ? . 3_545 H(19) H(18) 3.456 ? . 3_545 H(19) H(19) 1.950 ? . 3_545 H(19) H(20) 3.250 ? . 3_545 H(19) H(21) 2.826 ? . 3_545 H(19) H(22) 3.288 ? . 3_545 H(19) H(36) 3.222 ? . 3_545 H(20) C(15) 3.365 ? . 1_545 H(20) C(16) 3.074 ? . 1_545 H(20) C(17) 3.057 ? . 1_545 H(20) C(18) 3.353 ? . 1_545 H(20) H(8) 3.385 ? . 1_545 H(20) H(19) 3.250 ? . 3_545 H(21) C(35) 3.549 ? . 3_545 H(21) H(18) 2.959 ? . 1_565 H(21) H(18) 3.487 ? . 3_545 H(21) H(19) 2.826 ? . 3_545 H(21) H(36) 2.929 ? . 3_555 H(22) O(2) 2.948 ? . 3_555 H(22) C(38) 3.357 ? . 4_544 H(22) C(42) 3.149 ? . 3_555 H(22) H(19) 3.288 ? . 3_545 H(22) H(24) 2.606 ? . 4_544 H(22) H(25) 3.444 ? . 4_544 H(22) H(26) 3.572 ? . 4_544 H(22) H(36) 2.682 ? . 3_555 H(22) H(37) 3.336 ? . 3_555 H(23) C(34) 3.559 ? . 1_565 H(23) H(16) 3.085 ? . 1_565 H(23) H(17) 3.193 ? . 1_565 H(23) H(18) 2.738 ? . 1_565 H(23) H(24) 3.507 ? . 4_544 H(23) H(36) 3.160 ? . 3_555 H(24) O(2) 3.043 ? . 2_545 H(24) C(34) 3.071 ? . 4_545 H(24) C(36) 3.395 ? . 4_545 H(24) H(8) 3.474 ? . 2_545 H(24) H(15) 2.274 ? . 4_545 H(24) H(16) 3.083 ? . 4_545 H(24) H(22) 2.606 ? . 4_545 H(24) H(23) 3.507 ? . 4_545 H(24) H(34) 3.444 ? . 3_646 H(24) H(37) 3.511 ? . 2_545 H(25) O(1) 2.767 ? . 3_646 H(25) C(41) 2.717 ? . 3_646 H(25) H(15) 2.730 ? . 4_545 H(25) H(22) 3.444 ? . 4_545 H(25) H(28) 3.594 ? . 1_545 H(25) H(33) 3.466 ? . 3_646 H(25) H(34) 1.989 ? . 3_646 H(25) H(35) 3.203 ? . 3_646 H(26) O(2) 2.954 ? . 2_545 H(26) C(39) 3.377 ? . 1_545 H(26) C(42) 3.354 ? . 2_545 H(26) H(22) 3.572 ? . 4_545 H(26) H(27) 3.415 ? . 1_545 H(26) H(28) 3.423 ? . 1_545 H(26) H(29) 2.778 ? . 1_545 H(26) H(34) 3.028 ? . 3_646 H(26) H(37) 2.811 ? . 2_545 H(27) C(40) 3.340 ? . 3_656 H(27) H(13) 3.154 ? . 1_565 H(27) H(26) 3.415 ? . 1_565 H(27) H(30) 2.936 ? . 1_565 H(27) H(30) 3.520 ? . 3_656 H(27) H(31) 2.645 ? . 3_656 H(27) H(32) 3.384 ? . 3_656 H(27) H(34) 3.187 ? . 3_656 H(28) C(34) 3.151 ? . 4_545 H(28) C(41) 3.259 ? . 3_656 H(28) H(15) 2.556 ? . 4_545 H(28) H(16) 3.110 ? . 4_545 H(28) H(17) 3.308 ? . 4_545 H(28) H(25) 3.594 ? . 1_565 H(28) H(26) 3.423 ? . 1_565 H(28) H(33) 3.333 ? . 3_656 H(28) H(34) 2.584 ? . 3_656 H(28) H(35) 3.387 ? . 3_656 H(28) H(37) 3.545 ? . 2_555 H(29) H(13) 3.239 ? . 1_565 H(29) H(26) 2.778 ? . 1_565 H(29) H(34) 3.493 ? . 3_656 H(29) H(37) 3.017 ? . 2_555 H(30) C(40) 3.575 ? . 3_646 H(30) C(41) 3.483 ? . 3_646 H(30) H(27) 2.936 ? . 1_545 H(30) H(27) 3.520 ? . 3_656 H(30) H(30) 2.944 ? . 3_646 H(30) H(31) 3.523 ? . 3_646 H(30) H(34) 2.948 ? . 3_646 H(30) H(35) 3.293 ? . 3_646 H(31) C(39) 3.457 ? . 3_656 H(31) C(40) 3.128 ? . 3_656 H(31) H(27) 2.645 ? . 3_656 H(31) H(30) 3.523 ? . 3_646 H(31) H(31) 2.358 ? . 3_656 H(31) H(32) 3.100 ? . 3_656 H(32) H(27) 3.384 ? . 3_656 H(32) H(31) 3.100 ? . 3_656 H(33) C(2) 3.021 ? . 1_565 H(33) C(3) 3.538 ? . 1_565 H(33) C(6) 3.433 ? . 2_655 H(33) C(34) 3.264 ? . 2_655 H(33) H(1) 2.288 ? . 1_565 H(33) H(2) 3.310 ? . 1_565 H(33) H(4) 2.861 ? . 2_655 H(33) H(5) 2.966 ? . 2_655 H(33) H(15) 3.358 ? . 2_655 H(33) H(17) 2.442 ? . 2_655 H(33) H(25) 3.466 ? . 3_646 H(33) H(28) 3.333 ? . 3_656 H(34) C(34) 3.514 ? . 2_655 H(34) C(38) 2.879 ? . 3_646 H(34) C(39) 3.240 ? . 3_656 H(34) H(15) 3.550 ? . 2_655 H(34) H(16) 3.465 ? . 2_655 H(34) H(17) 2.981 ? . 2_655 H(34) H(24) 3.444 ? . 3_646 H(34) H(25) 1.989 ? . 3_646 H(34) H(26) 3.028 ? . 3_646 H(34) H(27) 3.187 ? . 3_656 H(34) H(28) 2.584 ? . 3_656 H(34) H(29) 3.493 ? . 3_656 H(34) H(30) 2.948 ? . 3_646 H(35) H(1) 3.217 ? . 1_565 H(35) H(25) 3.203 ? . 3_646 H(35) H(28) 3.387 ? . 3_656 H(35) H(30) 3.293 ? . 3_646 H(36) C(36) 3.092 ? . 3_555 H(36) H(16) 2.814 ? . 3_545 H(36) H(18) 3.197 ? . 3_545 H(36) H(19) 3.222 ? . 3_545 H(36) H(21) 2.929 ? . 3_555 H(36) H(22) 2.682 ? . 3_555 H(36) H(23) 3.160 ? . 3_555 H(37) C(34) 3.395 ? . 3_545 H(37) C(38) 3.523 ? . 2_555 H(37) H(8) 3.129 ? . 1_545 H(37) H(11) 3.447 ? . 2_545 H(37) H(12) 3.432 ? . 2_545 H(37) H(16) 2.457 ? . 3_545 H(37) H(22) 3.336 ? . 3_555 H(37) H(24) 3.511 ? . 2_555 H(37) H(26) 2.811 ? . 2_555 H(37) H(28) 3.545 ? . 2_545 H(37) H(29) 3.017 ? . 2_545 H(38) C(17) 3.051 ? . 1_545 H(38) C(18) 3.360 ? . 1_545 H(38) H(8) 2.568 ? . 1_545 H(38) H(9) 3.151 ? . 1_545 H(38) H(11) 3.501 ? . 2_545 H(38) H(16) 3.564 ? . 3_545 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data_7c _database_code_depnum_ccdc_archive 'CCDC 870212' #TrackingRef 'Yamato.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H42' _chemical_formula_sum 'C44 H42' _chemical_formula_weight 570.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3212(6) _cell_length_b 11.3699(6) _cell_length_c 25.0897(14) _cell_angle_alpha 96.268(4) _cell_angle_beta 96.618(4) _cell_angle_gamma 90.287(4) _cell_volume 3188.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8583 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 33.68 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.994 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_process_details 'SADABS v2008/1, Sheldrick, G.M., (2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.7749 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Station 11.3.1 at the ALS' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker APEX 2 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 38306 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 30.00 _reflns_number_total 14294 _reflns_number_gt 10105 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX 2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+1.4160P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary 'all non-H atoms found by direct methods' _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0058(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 14294 _refine_ls_number_parameters 814 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0609 _refine_ls_wR_factor_ref 0.1721 _refine_ls_wR_factor_gt 0.1558 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.04512(16) 0.55443(16) 0.26398(8) 0.0207(4) Uani 1 1 d . . . C2 C 0.14233(17) 0.53368(16) 0.30215(8) 0.0222(4) Uani 1 1 d . . . C3 C 0.20289(18) 0.63106(17) 0.33248(8) 0.0238(4) Uani 1 1 d . . . H3 H 0.2728 0.6180 0.3557 0.029 Uiso 1 1 calc R . . C4 C 0.16372(18) 0.74658(17) 0.32964(8) 0.0242(4) Uani 1 1 d . . . C5 C 0.06192(18) 0.76398(17) 0.29491(8) 0.0244(4) Uani 1 1 d . . . H5 H 0.0320 0.8417 0.2941 0.029 Uiso 1 1 calc R . . C6 C 0.00217(17) 0.67120(16) 0.26122(8) 0.0217(4) Uani 1 1 d . . . C7 C -0.10249(17) 0.68989(16) 0.22340(8) 0.0218(4) Uani 1 1 d . . . C8 C -0.16291(17) 0.59311(16) 0.19295(8) 0.0213(4) Uani 1 1 d . . . C9 C -0.10178(16) 0.48011(16) 0.18743(8) 0.0210(4) Uani 1 1 d . . . C10 C -0.12961(16) 0.39773(16) 0.14222(8) 0.0214(4) Uani 1 1 d . . . H10 H -0.1922 0.4146 0.1157 0.026 Uiso 1 1 calc R . . C11 C -0.06944(16) 0.29180(16) 0.13445(8) 0.0204(4) Uani 1 1 d . . . C12 C 0.02326(17) 0.27004(16) 0.17385(8) 0.0216(4) Uani 1 1 d . . . H12 H 0.0622 0.1962 0.1706 0.026 Uiso 1 1 calc R . . C13 C 0.06053(16) 0.35331(16) 0.21785(8) 0.0206(4) Uani 1 1 d . . . C14 C 0.16140(17) 0.33291(16) 0.25731(8) 0.0218(4) Uani 1 1 d . . . C15 C 0.18849(17) 0.41413(17) 0.30336(8) 0.0224(4) Uani 1 1 d . . . C16 C -0.00200(16) 0.46075(16) 0.22434(8) 0.0206(4) Uani 1 1 d . . . C17 C -0.14264(18) 0.80611(17) 0.21494(9) 0.0250(4) Uani 1 1 d . . . H17 H -0.1061 0.8727 0.2370 0.030 Uiso 1 1 calc R . . C18 C -0.23222(17) 0.82263(17) 0.17589(9) 0.0258(4) Uani 1 1 d . . . H18 H -0.2482 0.9003 0.1667 0.031 Uiso 1 1 calc R . . C19 C -0.30250(17) 0.72614(17) 0.14840(8) 0.0238(4) Uani 1 1 d . . . C20 C -0.27598(17) 0.61035(16) 0.16195(8) 0.0216(4) Uani 1 1 d . . . C21 C -0.36586(17) 0.52075(17) 0.14612(8) 0.0231(4) Uani 1 1 d . . . C22 C -0.46123(18) 0.54296(18) 0.10988(8) 0.0258(4) Uani 1 1 d . . . H22 H -0.5184 0.4814 0.0981 0.031 Uiso 1 1 calc R . . C23 C -0.47835(18) 0.65279(19) 0.08925(9) 0.0271(4) Uani 1 1 d . . . C24 C -0.40180(18) 0.74416(18) 0.11077(9) 0.0264(4) Uani 1 1 d . . . H24 H -0.4158 0.8210 0.1002 0.032 Uiso 1 1 calc R . . C25 C 0.23766(18) 0.23462(17) 0.24834(8) 0.0255(4) Uani 1 1 d . . . H25 H 0.2202 0.1794 0.2171 0.031 Uiso 1 1 calc R . . C26 C 0.33467(19) 0.21914(18) 0.28385(9) 0.0279(4) Uani 1 1 d . . . H26 H 0.3913 0.1614 0.2745 0.033 Uiso 1 1 calc R . . C27 C 0.35249(19) 0.28856(17) 0.33496(8) 0.0271(4) Uani 1 1 d . . . C28 C 0.27186(18) 0.38019(17) 0.34729(8) 0.0250(4) Uani 1 1 d . . . C29 C 0.2731(2) 0.42586(18) 0.40285(9) 0.0296(5) Uani 1 1 d . . . C30 C 0.3623(2) 0.39152(19) 0.44003(9) 0.0358(5) Uani 1 1 d . . . H30 H 0.3633 0.4230 0.4767 0.043 Uiso 1 1 calc R . . C31 C 0.4514(2) 0.31253(19) 0.42631(10) 0.0364(5) Uani 1 1 d . . . C32 C 0.4438(2) 0.25963(19) 0.37444(9) 0.0338(5) Uani 1 1 d . . . H32 H 0.5007 0.2025 0.3648 0.041 Uiso 1 1 calc R . . C33 C 0.22644(19) 0.85254(18) 0.36487(9) 0.0281(4) Uani 1 1 d . . . C34 C 0.3444(2) 0.8193(2) 0.39483(11) 0.0461(7) Uani 1 1 d . . . H34A H 0.3809 0.8894 0.4169 0.069 Uiso 1 1 calc R . . H34B H 0.3978 0.7888 0.3687 0.069 Uiso 1 1 calc R . . H34C H 0.3302 0.7583 0.4182 0.069 Uiso 1 1 calc R . . C35 C 0.1436(3) 0.8998(2) 0.40581(11) 0.0502(7) Uani 1 1 d . . . H35A H 0.1305 0.8391 0.4295 0.075 Uiso 1 1 calc R . . H35B H 0.0673 0.9204 0.3867 0.075 Uiso 1 1 calc R . . H35C H 0.1798 0.9705 0.4276 0.075 Uiso 1 1 calc R . . C36 C 0.2526(2) 0.9505(2) 0.33042(10) 0.0407(6) Uani 1 1 d . . . H36A H 0.1777 0.9777 0.3125 0.061 Uiso 1 1 calc R . . H36B H 0.3032 0.9198 0.3031 0.061 Uiso 1 1 calc R . . H36C H 0.2935 1.0169 0.3536 0.061 Uiso 1 1 calc R . . C37 C -0.10404(17) 0.20109(16) 0.08537(8) 0.0227(4) Uani 1 1 d . . . C38 C 0.00641(19) 0.1551(2) 0.06046(9) 0.0324(5) Uani 1 1 d . . . H38A H -0.0180 0.1020 0.0275 0.049 Uiso 1 1 calc R . . H38B H 0.0555 0.1119 0.0863 0.049 Uiso 1 1 calc R . . H38C H 0.0525 0.2220 0.0515 0.049 Uiso 1 1 calc R . . C39 C -0.16908(19) 0.09592(18) 0.10377(9) 0.0301(5) Uani 1 1 d . . . H39A H -0.2427 0.1233 0.1178 0.045 Uiso 1 1 calc R . . H39B H -0.1177 0.0622 0.1322 0.045 Uiso 1 1 calc R . . H39C H -0.1882 0.0353 0.0730 0.045 Uiso 1 1 calc R . . C40 C -0.18470(19) 0.25309(18) 0.04104(8) 0.0283(4) Uani 1 1 d . . . H40A H -0.2599 0.2766 0.0545 0.043 Uiso 1 1 calc R . . H40B H -0.2005 0.1935 0.0097 0.043 Uiso 1 1 calc R . . H40C H -0.1454 0.3225 0.0305 0.043 Uiso 1 1 calc R . . C41 C -0.58358(19) 0.6693(2) 0.04873(9) 0.0338(5) Uani 1 1 d . . . H41A H -0.5898 0.7531 0.0432 0.051 Uiso 1 1 calc R . . H41B H -0.6562 0.6430 0.0621 0.051 Uiso 1 1 calc R . . H41C H -0.5735 0.6225 0.0144 0.051 Uiso 1 1 calc R . . C42 C -0.36983(18) 0.40809(17) 0.17308(8) 0.0251(4) Uani 1 1 d . . . H42A H -0.4510 0.3937 0.1812 0.038 Uiso 1 1 calc R . . H42B H -0.3155 0.4163 0.2067 0.038 Uiso 1 1 calc R . . H42C H -0.3456 0.3414 0.1488 0.038 Uiso 1 1 calc R . . C43 C 0.1727(2) 0.4966(2) 0.42474(9) 0.0365(5) Uani 1 1 d . . . H43A H 0.1627 0.4758 0.4609 0.055 Uiso 1 1 calc R . . H43B H 0.0988 0.4784 0.4007 0.055 Uiso 1 1 calc R . . H43C H 0.1915 0.5813 0.4268 0.055 Uiso 1 1 calc R . . C44 C 0.5479(3) 0.2822(2) 0.46927(11) 0.0515(7) Uani 1 1 d . . . H44A H 0.5179 0.2213 0.4893 0.077 Uiso 1 1 calc R . . H44B H 0.5711 0.3532 0.4941 0.077 Uiso 1 1 calc R . . H44C H 0.6171 0.2524 0.4522 0.077 Uiso 1 1 calc R . . C1A C 0.49103(17) 0.91223(16) 0.22213(8) 0.0221(4) Uani 1 1 d . . . C2A C 0.39068(17) 0.87608(16) 0.18528(8) 0.0219(4) Uani 1 1 d . . . C3A C 0.36302(17) 0.93856(16) 0.14062(8) 0.0222(4) Uani 1 1 d . . . H3A H 0.3003 0.9095 0.1139 0.027 Uiso 1 1 calc R . . C4A C 0.42347(16) 1.04123(16) 0.13381(8) 0.0207(4) Uani 1 1 d . . . C5A C 0.51680(17) 1.08120(16) 0.17312(8) 0.0222(4) Uani 1 1 d . . . H5A H 0.5559 1.1540 0.1703 0.027 Uiso 1 1 calc R . . C6A C 0.55451(17) 1.01767(16) 0.21640(8) 0.0218(4) Uani 1 1 d . . . C7A C 0.65593(17) 1.05614(17) 0.25588(8) 0.0232(4) Uani 1 1 d . . . C8A C 0.68261(18) 0.99672(17) 0.30157(8) 0.0234(4) Uani 1 1 d . . . C9A C 0.63510(18) 0.87645(17) 0.29990(8) 0.0236(4) Uani 1 1 d . . . C10A C 0.69427(19) 0.79304(17) 0.32985(8) 0.0263(4) Uani 1 1 d . . . H10A H 0.7643 0.8169 0.3532 0.032 Uiso 1 1 calc R . . C11A C 0.65414(19) 0.67630(17) 0.32655(8) 0.0263(4) Uani 1 1 d . . . C12A C 0.55251(19) 0.64194(17) 0.29137(8) 0.0268(4) Uani 1 1 d . . . H12A H 0.5220 0.5636 0.2902 0.032 Uiso 1 1 calc R . . C13A C 0.49388(18) 0.71854(17) 0.25775(8) 0.0239(4) Uani 1 1 d . . . C14A C 0.38966(17) 0.68213(17) 0.21964(8) 0.0239(4) Uani 1 1 d . . . C15A C 0.32912(17) 0.76468(16) 0.18978(8) 0.0227(4) Uani 1 1 d . . . C16A C 0.53761(17) 0.83745(16) 0.26144(8) 0.0222(4) Uani 1 1 d . . . C17A C 0.73390(18) 1.14935(17) 0.24727(8) 0.0268(4) Uani 1 1 d . . . H17A H 0.7171 1.1898 0.2162 0.032 Uiso 1 1 calc R . . C18A C 0.8312(2) 1.18131(18) 0.28245(9) 0.0306(5) Uani 1 1 d . . . H18A H 0.8883 1.2344 0.2730 0.037 Uiso 1 1 calc R . . C19A C 0.84916(19) 1.13661(18) 0.33331(9) 0.0283(4) Uani 1 1 d . . . C20A C 0.76728(19) 1.05029(17) 0.34569(9) 0.0268(4) Uani 1 1 d . . . C21A C 0.7689(2) 1.03059(19) 0.40111(9) 0.0312(5) Uani 1 1 d . . . C22A C 0.8595(2) 1.0815(2) 0.43791(9) 0.0370(5) Uani 1 1 d . . . H22A H 0.8608 1.0667 0.4745 0.044 Uiso 1 1 calc R . . C23A C 0.9500(2) 1.1538(2) 0.42456(10) 0.0385(6) Uani 1 1 d . . . C24A C 0.9415(2) 1.1830(2) 0.37265(10) 0.0351(5) Uani 1 1 d . . . H24A H 0.9990 1.2354 0.3630 0.042 Uiso 1 1 calc R . . C25A C 0.34992(18) 0.56086(17) 0.20984(9) 0.0271(4) Uani 1 1 d . . . H25A H 0.3870 0.5043 0.2312 0.033 Uiso 1 1 calc R . . C26A C 0.26055(18) 0.52593(17) 0.17071(9) 0.0277(4) Uani 1 1 d . . . H26A H 0.2447 0.4438 0.1610 0.033 Uiso 1 1 calc R . . C27A C 0.18982(18) 0.60953(17) 0.14382(9) 0.0257(4) Uani 1 1 d . . . C28A C 0.21613(17) 0.73187(16) 0.15844(8) 0.0235(4) Uani 1 1 d . . . C29A C 0.12560(18) 0.81360(17) 0.14363(8) 0.0248(4) Uani 1 1 d . . . C30A C 0.02917(19) 0.77293(18) 0.10724(9) 0.0273(4) Uani 1 1 d . . . H30A H -0.0288 0.8282 0.0963 0.033 Uiso 1 1 calc R . . C31A C 0.01271(19) 0.65352(18) 0.08563(9) 0.0290(4) Uani 1 1 d . . . C32A C 0.09082(19) 0.57302(18) 0.10623(9) 0.0292(4) Uani 1 1 d . . . H32A H 0.0777 0.4911 0.0949 0.035 Uiso 1 1 calc R . . C33A C 0.38958(17) 1.11168(17) 0.08586(8) 0.0227(4) Uani 1 1 d . . . C34A C 0.30210(18) 1.04291(18) 0.04208(8) 0.0273(4) Uani 1 1 d . . . H34D H 0.3369 0.9674 0.0299 0.041 Uiso 1 1 calc R . . H34E H 0.2858 1.0895 0.0115 0.041 Uiso 1 1 calc R . . H34F H 0.2277 1.0280 0.0569 0.041 Uiso 1 1 calc R . . C35A C 0.33226(19) 1.22771(18) 0.10573(9) 0.0287(4) Uani 1 1 d . . . H35D H 0.2585 1.2101 0.1205 0.043 Uiso 1 1 calc R . . H35E H 0.3144 1.2750 0.0755 0.043 Uiso 1 1 calc R . . H35F H 0.3872 1.2722 0.1339 0.043 Uiso 1 1 calc R . . C36A C 0.50046(19) 1.1402(2) 0.05973(9) 0.0319(5) Uani 1 1 d . . . H36D H 0.5542 1.1922 0.0855 0.048 Uiso 1 1 calc R . . H36E H 0.4771 1.1799 0.0275 0.048 Uiso 1 1 calc R . . H36F H 0.5411 1.0666 0.0495 0.048 Uiso 1 1 calc R . . C37A C 0.7155(2) 0.58737(18) 0.36187(9) 0.0306(5) Uani 1 1 d . . . C38A C 0.7422(3) 0.4726(2) 0.32743(10) 0.0437(6) Uani 1 1 d . . . H38D H 0.7913 0.4910 0.2996 0.066 Uiso 1 1 calc R . . H38E H 0.6674 0.4348 0.3102 0.066 Uiso 1 1 calc R . . H38F H 0.7850 0.4187 0.3505 0.066 Uiso 1 1 calc R . . C39A C 0.6314(3) 0.5598(3) 0.40250(11) 0.0504(7) Uani 1 1 d . . . H39D H 0.6668 0.4999 0.4244 0.076 Uiso 1 1 calc R . . H39E H 0.5553 0.5296 0.3831 0.076 Uiso 1 1 calc R . . H39F H 0.6183 0.6320 0.4260 0.076 Uiso 1 1 calc R . . C40A C 0.8336(3) 0.6359(2) 0.39258(12) 0.0482(7) Uani 1 1 d . . . H40D H 0.8196 0.7096 0.4149 0.072 Uiso 1 1 calc R . . H40E H 0.8889 0.6514 0.3668 0.072 Uiso 1 1 calc R . . H40F H 0.8678 0.5777 0.4157 0.072 Uiso 1 1 calc R . . C41A C 1.0476(3) 1.2040(3) 0.46730(12) 0.0538(8) Uani 1 1 d . . . H41D H 1.1142 1.2317 0.4499 0.081 Uiso 1 1 calc R . . H41E H 1.0750 1.1425 0.4901 0.081 Uiso 1 1 calc R . . H41F H 1.0169 1.2705 0.4896 0.081 Uiso 1 1 calc R . . C42A C 0.6682(2) 0.9710(2) 0.42309(9) 0.0370(5) Uani 1 1 d . . . H42D H 0.6873 0.8880 0.4263 0.056 Uiso 1 1 calc R . . H42E H 0.5949 0.9753 0.3985 0.056 Uiso 1 1 calc R . . H42F H 0.6570 1.0112 0.4587 0.056 Uiso 1 1 calc R . . C43A C 0.12172(18) 0.93765(17) 0.17208(9) 0.0268(4) Uani 1 1 d . . . H43D H 0.1500 0.9943 0.1494 0.040 Uiso 1 1 calc R . . H43E H 0.1728 0.9431 0.2066 0.040 Uiso 1 1 calc R . . H43F H 0.0398 0.9559 0.1787 0.040 Uiso 1 1 calc R . . C44A C -0.0933(2) 0.6157(2) 0.04552(10) 0.0359(5) Uani 1 1 d . . . H44D H -0.0851 0.5329 0.0312 0.054 Uiso 1 1 calc R . . H44E H -0.0981 0.6656 0.0159 0.054 Uiso 1 1 calc R . . H44F H -0.1659 0.6240 0.0634 0.054 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0242(9) 0.0153(9) 0.0225(9) 0.0021(7) 0.0026(7) -0.0006(7) C2 0.0273(9) 0.0175(9) 0.0219(9) 0.0023(7) 0.0030(8) 0.0000(7) C3 0.0289(10) 0.0192(9) 0.0225(9) 0.0019(7) 0.0004(8) 0.0002(7) C4 0.0327(10) 0.0176(9) 0.0216(9) -0.0008(7) 0.0025(8) -0.0028(8) C5 0.0318(10) 0.0144(9) 0.0269(10) 0.0009(7) 0.0038(8) 0.0011(7) C6 0.0251(9) 0.0157(9) 0.0247(10) 0.0023(7) 0.0048(8) 0.0008(7) C7 0.0241(9) 0.0171(9) 0.0251(10) 0.0035(7) 0.0050(8) 0.0010(7) C8 0.0248(9) 0.0162(9) 0.0240(9) 0.0044(7) 0.0047(8) 0.0020(7) C9 0.0233(9) 0.0162(9) 0.0244(10) 0.0051(7) 0.0044(7) 0.0014(7) C10 0.0220(9) 0.0182(9) 0.0237(9) 0.0036(7) 0.0007(7) -0.0001(7) C11 0.0221(9) 0.0140(8) 0.0249(9) 0.0027(7) 0.0017(7) -0.0013(7) C12 0.0246(9) 0.0136(8) 0.0256(10) 0.0010(7) 0.0001(8) 0.0019(7) C13 0.0222(9) 0.0163(9) 0.0236(9) 0.0036(7) 0.0024(7) 0.0012(7) C14 0.0259(9) 0.0159(9) 0.0235(10) 0.0035(7) 0.0018(8) 0.0009(7) C15 0.0257(9) 0.0188(9) 0.0223(9) 0.0034(7) 0.0007(8) 0.0012(7) C16 0.0237(9) 0.0165(9) 0.0225(9) 0.0037(7) 0.0043(7) 0.0005(7) C17 0.0280(10) 0.0154(9) 0.0323(11) 0.0019(8) 0.0064(8) 0.0017(7) C18 0.0283(10) 0.0159(9) 0.0355(11) 0.0070(8) 0.0092(8) 0.0046(7) C19 0.0248(9) 0.0196(9) 0.0286(10) 0.0060(8) 0.0070(8) 0.0046(7) C20 0.0241(9) 0.0172(9) 0.0240(9) 0.0024(7) 0.0044(8) 0.0028(7) C21 0.0250(9) 0.0181(9) 0.0267(10) 0.0032(8) 0.0047(8) 0.0032(7) C22 0.0248(9) 0.0245(10) 0.0283(10) 0.0041(8) 0.0027(8) 0.0020(8) C23 0.0251(10) 0.0284(11) 0.0297(11) 0.0098(9) 0.0049(8) 0.0085(8) C24 0.0281(10) 0.0230(10) 0.0303(11) 0.0093(8) 0.0059(8) 0.0070(8) C25 0.0301(10) 0.0185(9) 0.0264(10) 0.0007(8) -0.0013(8) 0.0035(8) C26 0.0320(10) 0.0212(10) 0.0293(11) 0.0024(8) -0.0012(9) 0.0066(8) C27 0.0321(10) 0.0200(9) 0.0280(11) 0.0043(8) -0.0036(8) 0.0014(8) C28 0.0308(10) 0.0181(9) 0.0250(10) 0.0027(8) -0.0025(8) -0.0017(8) C29 0.0426(12) 0.0202(10) 0.0252(10) 0.0041(8) -0.0005(9) -0.0005(8) C30 0.0563(14) 0.0243(11) 0.0245(11) 0.0034(8) -0.0059(10) -0.0005(10) C31 0.0473(13) 0.0242(11) 0.0344(12) 0.0074(9) -0.0130(10) 0.0010(9) C32 0.0389(12) 0.0235(10) 0.0359(12) 0.0043(9) -0.0101(10) 0.0034(9) C33 0.0375(11) 0.0185(9) 0.0267(10) 0.0002(8) -0.0008(9) -0.0040(8) C34 0.0574(16) 0.0253(11) 0.0483(15) -0.0009(10) -0.0202(13) -0.0070(11) C35 0.0639(17) 0.0407(14) 0.0427(15) -0.0181(12) 0.0147(13) -0.0128(13) C36 0.0560(15) 0.0249(11) 0.0391(13) 0.0059(10) -0.0051(11) -0.0144(10) C37 0.0243(9) 0.0179(9) 0.0244(10) -0.0008(7) -0.0011(8) 0.0011(7) C38 0.0289(10) 0.0355(12) 0.0308(11) -0.0050(9) 0.0026(9) 0.0059(9) C39 0.0336(11) 0.0208(10) 0.0341(11) 0.0020(8) -0.0030(9) -0.0034(8) C40 0.0339(11) 0.0232(10) 0.0250(10) -0.0007(8) -0.0059(9) 0.0034(8) C41 0.0298(11) 0.0383(12) 0.0339(12) 0.0121(10) -0.0012(9) 0.0060(9) C42 0.0258(9) 0.0190(9) 0.0304(11) 0.0041(8) 0.0013(8) -0.0006(7) C43 0.0531(14) 0.0309(12) 0.0261(11) 0.0039(9) 0.0062(10) 0.0037(10) C44 0.0701(18) 0.0365(14) 0.0405(14) 0.0032(11) -0.0242(13) 0.0097(13) C1A 0.0264(9) 0.0161(9) 0.0250(10) 0.0026(7) 0.0072(8) 0.0011(7) C2A 0.0266(9) 0.0141(8) 0.0257(10) 0.0013(7) 0.0066(8) 0.0006(7) C3A 0.0241(9) 0.0167(9) 0.0256(10) 0.0004(7) 0.0039(8) 0.0002(7) C4A 0.0235(9) 0.0157(9) 0.0234(9) 0.0017(7) 0.0048(7) 0.0015(7) C5A 0.0255(9) 0.0147(9) 0.0268(10) 0.0022(7) 0.0047(8) -0.0009(7) C6A 0.0263(9) 0.0151(9) 0.0243(10) 0.0014(7) 0.0043(8) 0.0010(7) C7A 0.0284(10) 0.0168(9) 0.0245(10) 0.0019(7) 0.0036(8) 0.0001(7) C8A 0.0295(10) 0.0165(9) 0.0244(10) 0.0016(7) 0.0050(8) 0.0013(7) C9A 0.0301(10) 0.0174(9) 0.0241(10) 0.0030(7) 0.0060(8) 0.0015(7) C10A 0.0343(10) 0.0202(9) 0.0246(10) 0.0035(8) 0.0034(8) 0.0024(8) C11A 0.0366(11) 0.0187(9) 0.0251(10) 0.0060(8) 0.0062(8) 0.0051(8) C12A 0.0372(11) 0.0151(9) 0.0294(11) 0.0051(8) 0.0065(9) 0.0017(8) C13A 0.0292(10) 0.0167(9) 0.0268(10) 0.0026(8) 0.0074(8) 0.0007(7) C14A 0.0274(10) 0.0162(9) 0.0293(10) 0.0020(8) 0.0092(8) 0.0009(7) C15A 0.0267(9) 0.0151(9) 0.0272(10) 0.0016(7) 0.0085(8) -0.0005(7) C16A 0.0277(9) 0.0164(9) 0.0235(10) 0.0031(7) 0.0065(8) 0.0006(7) C17A 0.0334(10) 0.0197(9) 0.0271(10) 0.0051(8) 0.0004(8) -0.0020(8) C18A 0.0357(11) 0.0228(10) 0.0329(11) 0.0059(9) 0.0003(9) -0.0078(8) C19A 0.0335(11) 0.0188(9) 0.0313(11) 0.0031(8) -0.0016(9) 0.0007(8) C20A 0.0340(11) 0.0177(9) 0.0278(10) 0.0036(8) -0.0010(9) 0.0013(8) C21A 0.0449(12) 0.0218(10) 0.0257(10) 0.0011(8) 0.0008(9) 0.0020(9) C22A 0.0574(15) 0.0265(11) 0.0251(11) 0.0033(9) -0.0046(10) -0.0006(10) C23A 0.0484(14) 0.0255(11) 0.0375(13) 0.0032(9) -0.0121(11) -0.0031(10) C24A 0.0400(12) 0.0254(11) 0.0381(13) 0.0057(9) -0.0053(10) -0.0058(9) C25A 0.0311(10) 0.0161(9) 0.0363(11) 0.0055(8) 0.0103(9) 0.0016(8) C26A 0.0307(10) 0.0139(9) 0.0394(12) -0.0005(8) 0.0112(9) -0.0020(7) C27A 0.0277(10) 0.0198(9) 0.0308(11) -0.0001(8) 0.0105(8) -0.0038(7) C28A 0.0279(10) 0.0159(9) 0.0278(10) 0.0011(7) 0.0091(8) -0.0024(7) C29A 0.0287(10) 0.0194(9) 0.0274(10) 0.0035(8) 0.0079(8) -0.0028(7) C30A 0.0297(10) 0.0233(10) 0.0295(11) 0.0039(8) 0.0054(8) -0.0028(8) C31A 0.0313(10) 0.0254(10) 0.0311(11) 0.0018(8) 0.0083(9) -0.0081(8) C32A 0.0339(11) 0.0203(10) 0.0336(11) -0.0020(8) 0.0106(9) -0.0088(8) C33A 0.0246(9) 0.0191(9) 0.0243(10) 0.0042(7) 0.0015(8) -0.0015(7) C34A 0.0297(10) 0.0240(10) 0.0273(10) 0.0026(8) -0.0003(8) -0.0028(8) C35A 0.0330(11) 0.0205(10) 0.0313(11) 0.0031(8) -0.0017(9) 0.0011(8) C36A 0.0299(11) 0.0360(12) 0.0310(11) 0.0070(9) 0.0050(9) -0.0048(9) C37A 0.0467(12) 0.0191(10) 0.0266(11) 0.0069(8) 0.0024(9) 0.0059(9) C38A 0.0651(17) 0.0259(12) 0.0382(13) 0.0036(10) -0.0025(12) 0.0150(11) C39A 0.0702(18) 0.0471(15) 0.0402(14) 0.0227(12) 0.0148(13) 0.0136(13) C40A 0.0585(16) 0.0339(13) 0.0499(16) 0.0148(12) -0.0133(13) 0.0028(12) C41A 0.0678(18) 0.0426(15) 0.0443(15) 0.0068(12) -0.0229(14) -0.0144(13) C42A 0.0535(14) 0.0319(12) 0.0264(11) 0.0028(9) 0.0084(10) -0.0003(10) C43A 0.0278(10) 0.0196(9) 0.0329(11) 0.0028(8) 0.0032(8) 0.0017(8) C44A 0.0386(12) 0.0330(12) 0.0346(12) 0.0013(10) 0.0009(10) -0.0102(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.412(3) . ? C1 C6 1.422(3) . ? C1 C16 1.431(3) . ? C2 C3 1.401(3) . ? C2 C15 1.461(3) . ? C3 C4 1.395(3) . ? C4 C5 1.391(3) . ? C4 C33 1.533(3) . ? C5 C6 1.397(3) . ? C6 C7 1.462(3) . ? C7 C8 1.397(3) . ? C7 C17 1.429(3) . ? C8 C20 1.445(3) . ? C8 C9 1.463(3) . ? C9 C10 1.395(3) . ? C9 C16 1.410(3) . ? C10 C11 1.393(3) . ? C11 C12 1.399(3) . ? C11 C37 1.530(3) . ? C12 C13 1.398(3) . ? C13 C16 1.418(3) . ? C13 C14 1.460(3) . ? C14 C15 1.401(3) . ? C14 C25 1.430(3) . ? C15 C28 1.453(3) . ? C17 C18 1.355(3) . ? C18 C19 1.418(3) . ? C19 C24 1.413(3) . ? C19 C20 1.420(3) . ? C20 C21 1.428(3) . ? C21 C22 1.372(3) . ? C21 C42 1.515(3) . ? C22 C23 1.409(3) . ? C23 C24 1.372(3) . ? C23 C41 1.501(3) . ? C25 C26 1.357(3) . ? C26 C27 1.423(3) . ? C27 C32 1.413(3) . ? C27 C28 1.421(3) . ? C28 C29 1.432(3) . ? C29 C30 1.382(3) . ? C29 C43 1.516(3) . ? C30 C31 1.402(4) . ? C31 C32 1.366(3) . ? C31 C44 1.512(3) . ? C33 C34 1.525(3) . ? C33 C35 1.527(4) . ? C33 C36 1.530(3) . ? C37 C40 1.528(3) . ? C37 C38 1.531(3) . ? C37 C39 1.541(3) . ? C1A C2A 1.409(3) . ? C1A C6A 1.424(2) . ? C1A C16A 1.429(3) . ? C2A C3A 1.398(3) . ? C2A C15A 1.464(2) . ? C3A C4A 1.387(2) . ? C4A C5A 1.397(3) . ? C4A C33A 1.531(3) . ? C5A C6A 1.397(3) . ? C6A C7A 1.459(3) . ? C7A C8A 1.398(3) . ? C7A C17A 1.426(3) . ? C8A C20A 1.455(3) . ? C8A C9A 1.461(3) . ? C9A C10A 1.400(3) . ? C9A C16A 1.415(3) . ? C10A C11A 1.392(3) . ? C11A C12A 1.393(3) . ? C11A C37A 1.533(3) . ? C12A C13A 1.396(3) . ? C13A C16A 1.427(3) . ? C13A C14A 1.458(3) . ? C14A C15A 1.398(3) . ? C14A C25A 1.435(3) . ? C15A C28A 1.447(3) . ? C17A C18A 1.351(3) . ? C18A C19A 1.418(3) . ? C19A C24A 1.410(3) . ? C19A C20A 1.429(3) . ? C20A C21A 1.430(3) . ? C21A C22A 1.378(3) . ? C21A C42A 1.510(3) . ? C22A C23A 1.403(3) . ? C23A C24A 1.372(3) . ? C23A C41A 1.511(3) . ? C25A C26A 1.352(3) . ? C26A C27A 1.422(3) . ? C27A C32A 1.409(3) . ? C27A C28A 1.420(3) . ? C28A C29A 1.431(3) . ? C29A C30A 1.383(3) . ? C29A C43A 1.513(3) . ? C30A C31A 1.409(3) . ? C31A C32A 1.376(3) . ? C31A C44A 1.503(3) . ? C33A C36A 1.530(3) . ? C33A C35A 1.533(3) . ? C33A C34A 1.534(3) . ? C37A C39A 1.528(3) . ? C37A C40A 1.532(3) . ? C37A C38A 1.536(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 119.89(17) . . ? C2 C1 C16 120.07(17) . . ? C6 C1 C16 119.70(17) . . ? C3 C2 C1 118.65(17) . . ? C3 C2 C15 121.22(17) . . ? C1 C2 C15 119.46(17) . . ? C4 C3 C2 122.08(18) . . ? C5 C4 C3 118.09(18) . . ? C5 C4 C33 119.79(17) . . ? C3 C4 C33 122.09(18) . . ? C4 C5 C6 122.34(18) . . ? C5 C6 C1 118.55(17) . . ? C5 C6 C7 122.42(17) . . ? C1 C6 C7 119.03(17) . . ? C8 C7 C17 118.44(17) . . ? C8 C7 C6 119.99(17) . . ? C17 C7 C6 121.52(17) . . ? C7 C8 C20 119.59(17) . . ? C7 C8 C9 118.38(17) . . ? C20 C8 C9 121.46(17) . . ? C10 C9 C16 118.76(17) . . ? C10 C9 C8 121.15(17) . . ? C16 C9 C8 119.48(17) . . ? C11 C10 C9 122.67(17) . . ? C10 C11 C12 117.44(17) . . ? C10 C11 C37 121.73(16) . . ? C12 C11 C37 120.82(16) . . ? C13 C12 C11 122.18(17) . . ? C12 C13 C16 118.85(17) . . ? C12 C13 C14 122.05(17) . . ? C16 C13 C14 119.10(17) . . ? C15 C14 C25 119.04(17) . . ? C15 C14 C13 119.83(17) . . ? C25 C14 C13 121.03(18) . . ? C14 C15 C28 118.63(17) . . ? C14 C15 C2 118.05(16) . . ? C28 C15 C2 122.93(17) . . ? C9 C16 C13 119.70(17) . . ? C9 C16 C1 120.14(17) . . ? C13 C16 C1 119.69(17) . . ? C18 C17 C7 120.87(19) . . ? C17 C18 C19 121.28(18) . . ? C24 C19 C18 121.32(18) . . ? C24 C19 C20 119.97(18) . . ? C18 C19 C20 118.59(18) . . ? C19 C20 C21 117.29(17) . . ? C19 C20 C8 117.81(17) . . ? C21 C20 C8 124.82(16) . . ? C22 C21 C20 119.06(17) . . ? C22 C21 C42 117.60(17) . . ? C20 C21 C42 122.81(17) . . ? C21 C22 C23 123.10(19) . . ? C24 C23 C22 117.55(18) . . ? C24 C23 C41 122.34(18) . . ? C22 C23 C41 119.89(19) . . ? C23 C24 C19 121.29(18) . . ? C26 C25 C14 120.87(19) . . ? C25 C26 C27 120.69(19) . . ? C32 C27 C28 120.6(2) . . ? C32 C27 C26 119.83(19) . . ? C28 C27 C26 119.40(18) . . ? C27 C28 C29 117.26(18) . . ? C27 C28 C15 117.69(18) . . ? C29 C28 C15 124.87(19) . . ? C30 C29 C28 118.7(2) . . ? C30 C29 C43 117.2(2) . . ? C28 C29 C43 123.51(19) . . ? C29 C30 C31 123.3(2) . . ? C32 C31 C30 118.1(2) . . ? C32 C31 C44 121.9(2) . . ? C30 C31 C44 119.9(2) . . ? C31 C32 C27 121.0(2) . . ? C34 C33 C35 109.2(2) . . ? C34 C33 C36 107.51(19) . . ? C35 C33 C36 109.1(2) . . ? C34 C33 C4 112.39(18) . . ? C35 C33 C4 107.87(18) . . ? C36 C33 C4 110.70(17) . . ? C40 C37 C11 112.33(16) . . ? C40 C37 C38 107.16(17) . . ? C11 C37 C38 110.83(16) . . ? C40 C37 C39 109.14(16) . . ? C11 C37 C39 108.67(16) . . ? C38 C37 C39 108.63(17) . . ? C2A C1A C6A 119.75(17) . . ? C2A C1A C16A 120.49(17) . . ? C6A C1A C16A 119.38(17) . . ? C3A C2A C1A 118.67(17) . . ? C3A C2A C15A 121.12(17) . . ? C1A C2A C15A 119.54(17) . . ? C4A C3A C2A 122.60(18) . . ? C3A C4A C5A 117.78(17) . . ? C3A C4A C33A 122.27(17) . . ? C5A C4A C33A 119.94(16) . . ? C6A C5A C4A 122.19(17) . . ? C5A C6A C1A 118.59(17) . . ? C5A C6A C7A 122.23(17) . . ? C1A C6A C7A 119.18(17) . . ? C8A C7A C17A 118.58(18) . . ? C8A C7A C6A 120.08(17) . . ? C17A C7A C6A 121.23(17) . . ? C7A C8A C20A 119.11(17) . . ? C7A C8A C9A 117.85(17) . . ? C20A C8A C9A 122.59(17) . . ? C10A C9A C16A 118.37(17) . . ? C10A C9A C8A 121.37(18) . . ? C16A C9A C8A 119.57(17) . . ? C11A C10A C9A 122.30(19) . . ? C10A C11A C12A 118.23(18) . . ? C10A C11A C37A 121.91(19) . . ? C12A C11A C37A 119.82(18) . . ? C11A C12A C13A 122.34(18) . . ? C12A C13A C16A 118.29(18) . . ? C12A C13A C14A 122.65(17) . . ? C16A C13A C14A 119.05(17) . . ? C15A C14A C25A 118.29(18) . . ? C15A C14A C13A 120.27(17) . . ? C25A C14A C13A 121.38(18) . . ? C14A C15A C28A 119.57(16) . . ? C14A C15A C2A 118.09(17) . . ? C28A C15A C2A 121.76(17) . . ? C9A C16A C13A 120.10(17) . . ? C9A C16A C1A 120.23(17) . . ? C13A C16A C1A 119.29(17) . . ? C18A C17A C7A 121.38(19) . . ? C17A C18A C19A 120.89(19) . . ? C24A C19A C18A 120.37(19) . . ? C24A C19A C20A 120.29(19) . . ? C18A C19A C20A 119.18(18) . . ? C19A C20A C21A 117.32(19) . . ? C19A C20A C8A 117.27(18) . . ? C21A C20A C8A 125.20(19) . . ? C22A C21A C20A 118.6(2) . . ? C22A C21A C42A 117.4(2) . . ? C20A C21A C42A 123.6(2) . . ? C21A C22A C23A 123.9(2) . . ? C24A C23A C22A 117.5(2) . . ? C24A C23A C41A 121.9(2) . . ? C22A C23A C41A 120.5(2) . . ? C23A C24A C19A 121.3(2) . . ? C26A C25A C14A 120.98(19) . . ? C25A C26A C27A 121.39(18) . . ? C32A C27A C28A 120.30(19) . . ? C32A C27A C26A 121.13(18) . . ? C28A C27A C26A 118.43(18) . . ? C27A C28A C29A 117.28(18) . . ? C27A C28A C15A 117.96(18) . . ? C29A C28A C15A 124.65(17) . . ? C30A C29A C28A 118.69(18) . . ? C30A C29A C43A 118.13(18) . . ? C28A C29A C43A 122.55(18) . . ? C29A C30A C31A 123.2(2) . . ? C32A C31A C30A 117.38(19) . . ? C32A C31A C44A 121.93(19) . . ? C30A C31A C44A 120.4(2) . . ? C31A C32A C27A 121.40(19) . . ? C36A C33A C4A 110.15(16) . . ? C36A C33A C35A 109.05(16) . . ? C4A C33A C35A 109.23(16) . . ? C36A C33A C34A 107.42(17) . . ? C4A C33A C34A 112.14(15) . . ? C35A C33A C34A 108.78(16) . . ? C39A C37A C40A 109.0(2) . . ? C39A C37A C11A 107.74(19) . . ? C40A C37A C11A 112.32(18) . . ? C39A C37A C38A 109.4(2) . . ? C40A C37A C38A 107.4(2) . . ? C11A C37A C38A 110.88(18) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -7.1(3) . . . . ? C16 C1 C2 C3 166.22(18) . . . . ? C6 C1 C2 C15 -177.81(18) . . . . ? C16 C1 C2 C15 -4.5(3) . . . . ? C1 C2 C3 C4 5.9(3) . . . . ? C15 C2 C3 C4 176.46(19) . . . . ? C2 C3 C4 C5 -0.7(3) . . . . ? C2 C3 C4 C33 176.93(19) . . . . ? C3 C4 C5 C6 -3.4(3) . . . . ? C33 C4 C5 C6 178.91(19) . . . . ? C4 C5 C6 C1 2.1(3) . . . . ? C4 C5 C6 C7 -177.89(19) . . . . ? C2 C1 C6 C5 3.2(3) . . . . ? C16 C1 C6 C5 -170.10(18) . . . . ? C2 C1 C6 C7 -176.77(17) . . . . ? C16 C1 C6 C7 9.9(3) . . . . ? C5 C6 C7 C8 -176.24(19) . . . . ? C1 C6 C7 C8 3.8(3) . . . . ? C5 C6 C7 C17 6.3(3) . . . . ? C1 C6 C7 C17 -173.67(18) . . . . ? C17 C7 C8 C20 -11.9(3) . . . . ? C6 C7 C8 C20 170.62(17) . . . . ? C17 C7 C8 C9 159.68(18) . . . . ? C6 C7 C8 C9 -17.8(3) . . . . ? C7 C8 C9 C10 -152.17(18) . . . . ? C20 C8 C9 C10 19.2(3) . . . . ? C7 C8 C9 C16 18.8(3) . . . . ? C20 C8 C9 C16 -169.84(17) . . . . ? C16 C9 C10 C11 5.9(3) . . . . ? C8 C9 C10 C11 176.91(18) . . . . ? C9 C10 C11 C12 -0.8(3) . . . . ? C9 C10 C11 C37 178.12(17) . . . . ? C10 C11 C12 C13 -4.0(3) . . . . ? C37 C11 C12 C13 177.04(18) . . . . ? C11 C12 C13 C16 3.6(3) . . . . ? C11 C12 C13 C14 -176.64(18) . . . . ? C12 C13 C14 C15 -174.13(18) . . . . ? C16 C13 C14 C15 5.7(3) . . . . ? C12 C13 C14 C25 9.5(3) . . . . ? C16 C13 C14 C25 -170.70(18) . . . . ? C25 C14 C15 C28 -16.6(3) . . . . ? C13 C14 C15 C28 166.97(17) . . . . ? C25 C14 C15 C2 156.34(18) . . . . ? C13 C14 C15 C2 -20.1(3) . . . . ? C3 C2 C15 C14 -150.81(19) . . . . ? C1 C2 C15 C14 19.7(3) . . . . ? C3 C2 C15 C28 21.8(3) . . . . ? C1 C2 C15 C28 -167.73(18) . . . . ? C10 C9 C16 C13 -6.2(3) . . . . ? C8 C9 C16 C13 -177.40(17) . . . . ? C10 C9 C16 C1 165.85(17) . . . . ? C8 C9 C16 C1 -5.3(3) . . . . ? C12 C13 C16 C9 1.7(3) . . . . ? C14 C13 C16 C9 -178.11(17) . . . . ? C12 C13 C16 C1 -170.44(17) . . . . ? C14 C13 C16 C1 9.8(3) . . . . ? C2 C1 C16 C9 177.70(17) . . . . ? C6 C1 C16 C9 -9.0(3) . . . . ? C2 C1 C16 C13 -10.2(3) . . . . ? C6 C1 C16 C13 163.11(18) . . . . ? C8 C7 C17 C18 -4.2(3) . . . . ? C6 C7 C17 C18 173.23(19) . . . . ? C7 C17 C18 C19 10.9(3) . . . . ? C17 C18 C19 C24 174.9(2) . . . . ? C17 C18 C19 C20 -1.1(3) . . . . ? C24 C19 C20 C21 -13.7(3) . . . . ? C18 C19 C20 C21 162.28(18) . . . . ? C24 C19 C20 C8 169.30(18) . . . . ? C18 C19 C20 C8 -14.7(3) . . . . ? C7 C8 C20 C19 21.2(3) . . . . ? C9 C8 C20 C19 -150.03(18) . . . . ? C7 C8 C20 C21 -155.5(2) . . . . ? C9 C8 C20 C21 33.2(3) . . . . ? C19 C20 C21 C22 13.2(3) . . . . ? C8 C20 C21 C22 -170.03(19) . . . . ? C19 C20 C21 C42 -158.24(19) . . . . ? C8 C20 C21 C42 18.5(3) . . . . ? C20 C21 C22 C23 -3.3(3) . . . . ? C42 C21 C22 C23 168.6(2) . . . . ? C21 C22 C23 C24 -6.6(3) . . . . ? C21 C22 C23 C41 178.6(2) . . . . ? C22 C23 C24 C19 6.1(3) . . . . ? C41 C23 C24 C19 -179.3(2) . . . . ? C18 C19 C24 C23 -171.8(2) . . . . ? C20 C19 C24 C23 4.1(3) . . . . ? C15 C14 C25 C26 0.4(3) . . . . ? C13 C14 C25 C26 176.78(19) . . . . ? C14 C25 C26 C27 10.3(3) . . . . ? C25 C26 C27 C32 170.6(2) . . . . ? C25 C26 C27 C28 -4.2(3) . . . . ? C32 C27 C28 C29 -11.2(3) . . . . ? C26 C27 C28 C29 163.59(19) . . . . ? C32 C27 C28 C15 173.42(19) . . . . ? C26 C27 C28 C15 -11.8(3) . . . . ? C14 C15 C28 C27 22.2(3) . . . . ? C2 C15 C28 C27 -150.41(19) . . . . ? C14 C15 C28 C29 -152.9(2) . . . . ? C2 C15 C28 C29 34.5(3) . . . . ? C27 C28 C29 C30 9.1(3) . . . . ? C15 C28 C29 C30 -175.8(2) . . . . ? C27 C28 C29 C43 -162.1(2) . . . . ? C15 C28 C29 C43 12.9(3) . . . . ? C28 C29 C30 C31 -0.9(3) . . . . ? C43 C29 C30 C31 170.9(2) . . . . ? C29 C30 C31 C32 -5.6(4) . . . . ? C29 C30 C31 C44 178.3(2) . . . . ? C30 C31 C32 C27 3.5(3) . . . . ? C44 C31 C32 C27 179.5(2) . . . . ? C28 C27 C32 C31 4.9(3) . . . . ? C26 C27 C32 C31 -169.8(2) . . . . ? C5 C4 C33 C34 -172.7(2) . . . . ? C3 C4 C33 C34 9.6(3) . . . . ? C5 C4 C33 C35 66.8(3) . . . . ? C3 C4 C33 C35 -110.8(2) . . . . ? C5 C4 C33 C36 -52.5(3) . . . . ? C3 C4 C33 C36 129.9(2) . . . . ? C10 C11 C37 C40 15.1(3) . . . . ? C12 C11 C37 C40 -165.98(18) . . . . ? C10 C11 C37 C38 134.96(19) . . . . ? C12 C11 C37 C38 -46.1(2) . . . . ? C10 C11 C37 C39 -105.7(2) . . . . ? C12 C11 C37 C39 73.2(2) . . . . ? C6A C1A C2A C3A 6.4(3) . . . . ? C16A C1A C2A C3A -166.51(18) . . . . ? C6A C1A C2A C15A 177.08(18) . . . . ? C16A C1A C2A C15A 4.2(3) . . . . ? C1A C2A C3A C4A -6.3(3) . . . . ? C15A C2A C3A C4A -176.80(18) . . . . ? C2A C3A C4A C5A 1.2(3) . . . . ? C2A C3A C4A C33A -177.65(18) . . . . ? C3A C4A C5A C6A 3.9(3) . . . . ? C33A C4A C5A C6A -177.23(18) . . . . ? C4A C5A C6A C1A -3.7(3) . . . . ? C4A C5A C6A C7A 176.71(19) . . . . ? C2A C1A C6A C5A -1.6(3) . . . . ? C16A C1A C6A C5A 171.36(18) . . . . ? C2A C1A C6A C7A 178.01(18) . . . . ? C16A C1A C6A C7A -9.0(3) . . . . ? C5A C6A C7A C8A 173.23(19) . . . . ? C1A C6A C7A C8A -6.4(3) . . . . ? C5A C6A C7A C17A -10.8(3) . . . . ? C1A C6A C7A C17A 169.62(19) . . . . ? C17A C7A C8A C20A 16.6(3) . . . . ? C6A C7A C8A C20A -167.23(19) . . . . ? C17A C7A C8A C9A -155.87(19) . . . . ? C6A C7A C8A C9A 20.2(3) . . . . ? C7A C8A C9A C10A 151.0(2) . . . . ? C20A C8A C9A C10A -21.2(3) . . . . ? C7A C8A C9A C16A -19.3(3) . . . . ? C20A C8A C9A C16A 168.44(19) . . . . ? C16A C9A C10A C11A -5.9(3) . . . . ? C8A C9A C10A C11A -176.4(2) . . . . ? C9A C10A C11A C12A 1.1(3) . . . . ? C9A C10A C11A C37A -176.5(2) . . . . ? C10A C11A C12A C13A 3.3(3) . . . . ? C37A C11A C12A C13A -179.11(19) . . . . ? C11A C12A C13A C16A -2.5(3) . . . . ? C11A C12A C13A C14A 178.0(2) . . . . ? C12A C13A C14A C15A 175.26(19) . . . . ? C16A C13A C14A C15A -4.1(3) . . . . ? C12A C13A C14A C25A -7.7(3) . . . . ? C16A C13A C14A C25A 172.89(19) . . . . ? C25A C14A C15A C28A 12.3(3) . . . . ? C13A C14A C15A C28A -170.62(18) . . . . ? C25A C14A C15A C2A -159.17(19) . . . . ? C13A C14A C15A C2A 17.9(3) . . . . ? C3A C2A C15A C14A 152.33(19) . . . . ? C1A C2A C15A C14A -18.1(3) . . . . ? C3A C2A C15A C28A -18.9(3) . . . . ? C1A C2A C15A C28A 170.65(18) . . . . ? C10A C9A C16A C13A 6.5(3) . . . . ? C8A C9A C16A C13A 177.13(18) . . . . ? C10A C9A C16A C1A -166.42(19) . . . . ? C8A C9A C16A C1A 4.2(3) . . . . ? C12A C13A C16A C9A -2.4(3) . . . . ? C14A C13A C16A C9A 176.99(18) . . . . ? C12A C13A C16A C1A 170.55(19) . . . . ? C14A C13A C16A C1A -10.0(3) . . . . ? C2A C1A C16A C9A -177.15(19) . . . . ? C6A C1A C16A C9A 9.9(3) . . . . ? C2A C1A C16A C13A 9.9(3) . . . . ? C6A C1A C16A C13A -163.06(19) . . . . ? C8A C7A C17A C18A -0.6(3) . . . . ? C6A C7A C17A C18A -176.7(2) . . . . ? C7A C17A C18A C19A -10.1(3) . . . . ? C17A C18A C19A C24A -171.0(2) . . . . ? C17A C18A C19A C20A 4.4(3) . . . . ? C24A C19A C20A C21A 11.6(3) . . . . ? C18A C19A C20A C21A -163.9(2) . . . . ? C24A C19A C20A C8A -173.3(2) . . . . ? C18A C19A C20A C8A 11.2(3) . . . . ? C7A C8A C20A C19A -21.8(3) . . . . ? C9A C8A C20A C19A 150.4(2) . . . . ? C7A C8A C20A C21A 152.9(2) . . . . ? C9A C8A C20A C21A -35.0(3) . . . . ? C19A C20A C21A C22A -9.6(3) . . . . ? C8A C20A C21A C22A 175.7(2) . . . . ? C19A C20A C21A C42A 161.8(2) . . . . ? C8A C20A C21A C42A -12.9(3) . . . . ? C20A C21A C22A C23A 1.2(4) . . . . ? C42A C21A C22A C23A -170.7(2) . . . . ? C21A C22A C23A C24A 5.6(4) . . . . ? C21A C22A C23A C41A -178.7(3) . . . . ? C22A C23A C24A C19A -3.5(4) . . . . ? C41A C23A C24A C19A -179.2(2) . . . . ? C18A C19A C24A C23A 170.3(2) . . . . ? C20A C19A C24A C23A -5.0(4) . . . . ? C15A C14A C25A C26A 3.6(3) . . . . ? C13A C14A C25A C26A -173.4(2) . . . . ? C14A C25A C26A C27A -10.4(3) . . . . ? C25A C26A C27A C32A -174.8(2) . . . . ? C25A C26A C27A C28A 0.9(3) . . . . ? C32A C27A C28A C29A 13.9(3) . . . . ? C26A C27A C28A C29A -161.84(18) . . . . ? C32A C27A C28A C15A -169.60(19) . . . . ? C26A C27A C28A C15A 14.7(3) . . . . ? C14A C15A C28A C27A -21.4(3) . . . . ? C2A C15A C28A C27A 149.74(19) . . . . ? C14A C15A C28A C29A 154.9(2) . . . . ? C2A C15A C28A C29A -34.0(3) . . . . ? C27A C28A C29A C30A -12.9(3) . . . . ? C15A C28A C29A C30A 170.86(19) . . . . ? C27A C28A C29A C43A 157.88(19) . . . . ? C15A C28A C29A C43A -18.4(3) . . . . ? C28A C29A C30A C31A 2.8(3) . . . . ? C43A C29A C30A C31A -168.34(19) . . . . ? C29A C30A C31A C32A 6.6(3) . . . . ? C29A C30A C31A C44A -179.0(2) . . . . ? C30A C31A C32A C27A -5.7(3) . . . . ? C44A C31A C32A C27A -179.9(2) . . . . ? C28A C27A C32A C31A -4.6(3) . . . . ? C26A C27A C32A C31A 171.0(2) . . . . ? C3A C4A C33A C36A -131.5(2) . . . . ? C5A C4A C33A C36A 49.7(2) . . . . ? C3A C4A C33A C35A 108.7(2) . . . . ? C5A C4A C33A C35A -70.0(2) . . . . ? C3A C4A C33A C34A -11.9(3) . . . . ? C5A C4A C33A C34A 169.30(18) . . . . ? C10A C11A C37A C39A 110.6(2) . . . . ? C12A C11A C37A C39A -67.0(3) . . . . ? C10A C11A C37A C40A -9.5(3) . . . . ? C12A C11A C37A C40A 173.0(2) . . . . ? C10A C11A C37A C38A -129.7(2) . . . . ? C12A C11A C37A C38A 52.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.383 _refine_diff_density_min -0.227 _refine_diff_density_rms 0.054 _iucr_refine_instruction_details ; TITL ty12 in P-1 CELL 0.7749 11.3212 11.3699 25.0897 96.268 96.618 90.287 ZERR 4.00 0.0006 0.0006 0.0014 0.004 0.004 0.004 LATT 1 SFAC C H UNIT 176 168 TEMP -123 SIZE 0.09 0.09 0.02 ACTA CONF WPDB -1 OMIT -3 60 OMIT -2 -4 7 OMIT -2 -10 2 L.S. 10 BOND FMAP 2 PLAN 10 WGHT 0.086900 1.416000 EXTI 0.005813 FVAR 0.14992 C1 1 0.045123 0.554426 0.263982 11.00000 0.02422 0.01530 = 0.02253 0.00212 0.00264 -0.00058 C2 1 0.142329 0.533682 0.302153 11.00000 0.02731 0.01745 = 0.02186 0.00227 0.00301 0.00001 C3 1 0.202886 0.631058 0.332477 11.00000 0.02893 0.01925 = 0.02246 0.00186 0.00042 0.00017 AFIX 43 H3 2 0.272833 0.618000 0.355707 11.00000 -1.20000 AFIX 0 C4 1 0.163721 0.746576 0.329637 11.00000 0.03271 0.01759 = 0.02159 -0.00077 0.00255 -0.00280 C5 1 0.061916 0.763980 0.294914 11.00000 0.03179 0.01435 = 0.02685 0.00094 0.00380 0.00115 AFIX 43 H5 2 0.031953 0.841736 0.294083 11.00000 -1.20000 AFIX 0 C6 1 0.002172 0.671196 0.261222 11.00000 0.02510 0.01566 = 0.02470 0.00234 0.00477 0.00078 C7 1 -0.102489 0.689889 0.223402 11.00000 0.02411 0.01713 = 0.02506 0.00346 0.00497 0.00099 C8 1 -0.162913 0.593113 0.192946 11.00000 0.02478 0.01623 = 0.02397 0.00441 0.00474 0.00204 C9 1 -0.101778 0.480115 0.187431 11.00000 0.02333 0.01621 = 0.02441 0.00506 0.00440 0.00135 C10 1 -0.129613 0.397732 0.142225 11.00000 0.02202 0.01823 = 0.02369 0.00358 0.00067 -0.00010 AFIX 43 H10 2 -0.192153 0.414556 0.115661 11.00000 -1.20000 AFIX 0 C11 1 -0.069439 0.291797 0.134447 11.00000 0.02210 0.01404 = 0.02487 0.00271 0.00170 -0.00129 C12 1 0.023265 0.270035 0.173850 11.00000 0.02464 0.01358 = 0.02563 0.00102 0.00012 0.00194 AFIX 43 H12 2 0.062182 0.196204 0.170596 11.00000 -1.20000 AFIX 0 C13 1 0.060530 0.353307 0.217846 11.00000 0.02224 0.01628 = 0.02358 0.00359 0.00237 0.00115 C14 1 0.161395 0.332909 0.257313 11.00000 0.02591 0.01595 = 0.02347 0.00355 0.00175 0.00090 C15 1 0.188494 0.414135 0.303359 11.00000 0.02571 0.01883 = 0.02232 0.00341 0.00073 0.00122 C16 1 -0.002001 0.460746 0.224340 11.00000 0.02369 0.01648 = 0.02246 0.00369 0.00432 0.00050 C17 1 -0.142644 0.806110 0.214944 11.00000 0.02800 0.01535 = 0.03225 0.00191 0.00641 0.00175 AFIX 43 H17 2 -0.106067 0.872654 0.236987 11.00000 -1.20000 AFIX 0 C18 1 -0.232217 0.822630 0.175889 11.00000 0.02834 0.01593 = 0.03546 0.00697 0.00915 0.00459 AFIX 43 H18 2 -0.248238 0.900340 0.166744 11.00000 -1.20000 AFIX 0 C19 1 -0.302504 0.726141 0.148405 11.00000 0.02480 0.01964 = 0.02858 0.00598 0.00695 0.00461 C20 1 -0.275980 0.610352 0.161945 11.00000 0.02412 0.01718 = 0.02401 0.00239 0.00440 0.00280 C21 1 -0.365861 0.520747 0.146121 11.00000 0.02498 0.01809 = 0.02670 0.00321 0.00466 0.00320 C22 1 -0.461231 0.542958 0.109876 11.00000 0.02483 0.02448 = 0.02826 0.00409 0.00270 0.00201 AFIX 43 H22 2 -0.518411 0.481379 0.098139 11.00000 -1.20000 AFIX 0 C23 1 -0.478349 0.652794 0.089247 11.00000 0.02514 0.02845 = 0.02974 0.00982 0.00490 0.00846 C24 1 -0.401802 0.744165 0.110774 11.00000 0.02812 0.02297 = 0.03029 0.00932 0.00592 0.00702 AFIX 43 H24 2 -0.415829 0.821049 0.100176 11.00000 -1.20000 AFIX 0 C25 1 0.237663 0.234622 0.248342 11.00000 0.03015 0.01846 = 0.02639 0.00068 -0.00128 0.00350 AFIX 43 H25 2 0.220190 0.179430 0.217114 11.00000 -1.20000 AFIX 0 C26 1 0.334675 0.219144 0.283849 11.00000 0.03202 0.02125 = 0.02931 0.00240 -0.00119 0.00658 AFIX 43 H26 2 0.391287 0.161377 0.274494 11.00000 -1.20000 AFIX 0 C27 1 0.352491 0.288557 0.334961 11.00000 0.03211 0.01999 = 0.02803 0.00435 -0.00362 0.00135 C28 1 0.271857 0.380190 0.347292 11.00000 0.03079 0.01808 = 0.02495 0.00266 -0.00249 -0.00166 C29 1 0.273079 0.425856 0.402854 11.00000 0.04262 0.02018 = 0.02522 0.00409 -0.00047 -0.00049 C30 1 0.362317 0.391521 0.440030 11.00000 0.05631 0.02429 = 0.02447 0.00345 -0.00593 -0.00049 AFIX 43 H30 2 0.363320 0.423047 0.476742 11.00000 -1.20000 AFIX 0 C31 1 0.451432 0.312527 0.426311 11.00000 0.04731 0.02416 = 0.03439 0.00744 -0.01302 0.00097 C32 1 0.443761 0.259627 0.374440 11.00000 0.03895 0.02353 = 0.03587 0.00429 -0.01007 0.00344 AFIX 43 H32 2 0.500698 0.202481 0.364758 11.00000 -1.20000 AFIX 0 C33 1 0.226437 0.852535 0.364866 11.00000 0.03753 0.01850 = 0.02674 0.00017 -0.00077 -0.00398 C34 1 0.344381 0.819308 0.394825 11.00000 0.05738 0.02533 = 0.04827 -0.00094 -0.02022 -0.00705 AFIX 137 H34A 2 0.380895 0.889450 0.416865 11.00000 -1.50000 H34B 2 0.397791 0.788848 0.368662 11.00000 -1.50000 H34C 2 0.330238 0.758277 0.418197 11.00000 -1.50000 AFIX 0 C35 1 0.143603 0.899845 0.405814 11.00000 0.06395 0.04069 = 0.04269 -0.01811 0.01467 -0.01284 AFIX 137 H35A 2 0.130462 0.839061 0.429455 11.00000 -1.50000 H35B 2 0.067341 0.920352 0.386718 11.00000 -1.50000 H35C 2 0.179834 0.970490 0.427554 11.00000 -1.50000 AFIX 0 C36 1 0.252551 0.950533 0.330423 11.00000 0.05596 0.02486 = 0.03907 0.00590 -0.00511 -0.01438 AFIX 137 H36A 2 0.177674 0.977657 0.312528 11.00000 -1.50000 H36B 2 0.303204 0.919781 0.303127 11.00000 -1.50000 H36C 2 0.293498 1.016924 0.353557 11.00000 -1.50000 AFIX 0 C37 1 -0.104043 0.201087 0.085372 11.00000 0.02430 0.01788 = 0.02443 -0.00078 -0.00108 0.00114 C38 1 0.006413 0.155115 0.060456 11.00000 0.02888 0.03551 = 0.03077 -0.00504 0.00257 0.00590 AFIX 137 H38A 2 -0.018018 0.101972 0.027539 11.00000 -1.50000 H38B 2 0.055490 0.111941 0.086334 11.00000 -1.50000 H38C 2 0.052483 0.222001 0.051544 11.00000 -1.50000 AFIX 0 C39 1 -0.169078 0.095924 0.103771 11.00000 0.03360 0.02080 = 0.03409 0.00205 -0.00296 -0.00344 AFIX 137 H39A 2 -0.242659 0.123319 0.117766 11.00000 -1.50000 H39B 2 -0.117718 0.062244 0.132218 11.00000 -1.50000 H39C 2 -0.188213 0.035335 0.073028 11.00000 -1.50000 AFIX 0 C40 1 -0.184703 0.253094 0.041039 11.00000 0.03393 0.02318 = 0.02500 -0.00073 -0.00591 0.00340 AFIX 137 H40A 2 -0.259925 0.276566 0.054548 11.00000 -1.50000 H40B 2 -0.200510 0.193548 0.009652 11.00000 -1.50000 H40C 2 -0.145395 0.322516 0.030488 11.00000 -1.50000 AFIX 0 C41 1 -0.583579 0.669262 0.048730 11.00000 0.02982 0.03827 = 0.03392 0.01214 -0.00119 0.00600 AFIX 137 H41A 2 -0.589778 0.753114 0.043202 11.00000 -1.50000 H41B 2 -0.656156 0.642958 0.062115 11.00000 -1.50000 H41C 2 -0.573519 0.622469 0.014417 11.00000 -1.50000 AFIX 0 C42 1 -0.369835 0.408089 0.173078 11.00000 0.02584 0.01897 = 0.03039 0.00411 0.00128 -0.00061 AFIX 137 H42A 2 -0.450977 0.393716 0.181161 11.00000 -1.50000 H42B 2 -0.315532 0.416270 0.206685 11.00000 -1.50000 H42C 2 -0.345564 0.341415 0.148823 11.00000 -1.50000 AFIX 0 C43 1 0.172664 0.496566 0.424735 11.00000 0.05306 0.03087 = 0.02611 0.00385 0.00617 0.00375 AFIX 137 H43A 2 0.162727 0.475771 0.460867 11.00000 -1.50000 H43B 2 0.098791 0.478385 0.400710 11.00000 -1.50000 H43C 2 0.191540 0.581268 0.426779 11.00000 -1.50000 AFIX 0 C44 1 0.547854 0.282198 0.469268 11.00000 0.07013 0.03648 = 0.04050 0.00324 -0.02423 0.00967 AFIX 137 H44A 2 0.517937 0.221312 0.489332 11.00000 -1.50000 H44B 2 0.571072 0.353234 0.494123 11.00000 -1.50000 H44C 2 0.617052 0.252391 0.452194 11.00000 -1.50000 AFIX 0 C1A 1 0.491033 0.912235 0.222134 11.00000 0.02642 0.01605 = 0.02499 0.00262 0.00721 0.00111 C2A 1 0.390679 0.876081 0.185277 11.00000 0.02658 0.01414 = 0.02566 0.00131 0.00660 0.00057 C3A 1 0.363018 0.938557 0.140619 11.00000 0.02412 0.01674 = 0.02562 0.00043 0.00391 0.00023 AFIX 43 H3A 2 0.300326 0.909537 0.113871 11.00000 -1.20000 AFIX 0 C4A 1 0.423466 1.041231 0.133809 11.00000 0.02353 0.01568 = 0.02341 0.00169 0.00481 0.00145 C5A 1 0.516800 1.081198 0.173120 11.00000 0.02551 0.01473 = 0.02679 0.00225 0.00474 -0.00088 AFIX 43 H5A 2 0.555900 1.154009 0.170312 11.00000 -1.20000 AFIX 0 C6A 1 0.554510 1.017669 0.216397 11.00000 0.02633 0.01506 = 0.02429 0.00136 0.00428 0.00095 C7A 1 0.655934 1.056144 0.255877 11.00000 0.02845 0.01684 = 0.02445 0.00194 0.00363 0.00007 C8A 1 0.682605 0.996716 0.301573 11.00000 0.02952 0.01645 = 0.02438 0.00163 0.00497 0.00133 C9A 1 0.635100 0.876451 0.299901 11.00000 0.03005 0.01737 = 0.02408 0.00303 0.00601 0.00149 C10A 1 0.694274 0.793036 0.329847 11.00000 0.03433 0.02015 = 0.02459 0.00347 0.00343 0.00236 AFIX 43 H10A 2 0.764291 0.816949 0.353240 11.00000 -1.20000 AFIX 0 C11A 1 0.654142 0.676299 0.326555 11.00000 0.03659 0.01867 = 0.02506 0.00599 0.00622 0.00511 C12A 1 0.552511 0.641936 0.291373 11.00000 0.03719 0.01511 = 0.02944 0.00505 0.00649 0.00175 AFIX 43 H12A 2 0.522049 0.563582 0.290232 11.00000 -1.20000 AFIX 0 C13A 1 0.493880 0.718541 0.257752 11.00000 0.02919 0.01670 = 0.02682 0.00262 0.00737 0.00073 C14A 1 0.389656 0.682133 0.219637 11.00000 0.02740 0.01617 = 0.02934 0.00204 0.00917 0.00090 C15A 1 0.329120 0.764681 0.189784 11.00000 0.02674 0.01512 = 0.02724 0.00165 0.00847 -0.00046 C16A 1 0.537606 0.837448 0.261438 11.00000 0.02773 0.01643 = 0.02347 0.00314 0.00646 0.00064 C17A 1 0.733898 1.149348 0.247273 11.00000 0.03335 0.01971 = 0.02711 0.00510 0.00040 -0.00200 AFIX 43 H17A 2 0.717094 1.189822 0.216158 11.00000 -1.20000 AFIX 0 C18A 1 0.831192 1.181311 0.282452 11.00000 0.03567 0.02281 = 0.03289 0.00593 0.00028 -0.00777 AFIX 43 H18A 2 0.888321 1.234438 0.272981 11.00000 -1.20000 AFIX 0 C19A 1 0.849158 1.136612 0.333315 11.00000 0.03347 0.01884 = 0.03135 0.00313 -0.00159 0.00065 C20A 1 0.767278 1.050289 0.345695 11.00000 0.03404 0.01771 = 0.02780 0.00360 -0.00101 0.00131 C21A 1 0.768883 1.030588 0.401114 11.00000 0.04486 0.02178 = 0.02571 0.00107 0.00076 0.00195 C22A 1 0.859526 1.081479 0.437910 11.00000 0.05742 0.02648 = 0.02513 0.00332 -0.00457 -0.00060 AFIX 43 H22A 2 0.860826 1.066699 0.474514 11.00000 -1.20000 AFIX 0 C23A 1 0.949985 1.153795 0.424561 11.00000 0.04844 0.02547 = 0.03752 0.00317 -0.01208 -0.00309 C24A 1 0.941521 1.182953 0.372647 11.00000 0.04001 0.02539 = 0.03812 0.00572 -0.00526 -0.00576 AFIX 43 H24A 2 0.999043 1.235421 0.363000 11.00000 -1.20000 AFIX 0 C25A 1 0.349917 0.560863 0.209842 11.00000 0.03107 0.01610 = 0.03632 0.00547 0.01032 0.00160 AFIX 43 H25A 2 0.386956 0.504275 0.231177 11.00000 -1.20000 AFIX 0 C26A 1 0.260554 0.525926 0.170707 11.00000 0.03070 0.01394 = 0.03941 -0.00045 0.01124 -0.00202 AFIX 43 H26A 2 0.244661 0.443797 0.160954 11.00000 -1.20000 AFIX 0 C27A 1 0.189819 0.609534 0.143823 11.00000 0.02766 0.01977 = 0.03075 -0.00007 0.01048 -0.00377 C28A 1 0.216134 0.731872 0.158444 11.00000 0.02786 0.01593 = 0.02784 0.00115 0.00908 -0.00243 C29A 1 0.125604 0.813601 0.143633 11.00000 0.02873 0.01938 = 0.02744 0.00347 0.00792 -0.00281 C30A 1 0.029174 0.772927 0.107240 11.00000 0.02972 0.02333 = 0.02952 0.00390 0.00542 -0.00282 AFIX 43 H30A 2 -0.028831 0.828220 0.096270 11.00000 -1.20000 AFIX 0 C31A 1 0.012706 0.653522 0.085628 11.00000 0.03130 0.02540 = 0.03109 0.00177 0.00825 -0.00814 C32A 1 0.090821 0.573016 0.106225 11.00000 0.03386 0.02032 = 0.03364 -0.00200 0.01063 -0.00884 AFIX 43 H32A 2 0.077718 0.491062 0.094850 11.00000 -1.20000 AFIX 0 C33A 1 0.389581 1.111680 0.085860 11.00000 0.02461 0.01907 = 0.02435 0.00424 0.00147 -0.00146 C34A 1 0.302099 1.042913 0.042082 11.00000 0.02970 0.02395 = 0.02731 0.00264 -0.00027 -0.00275 AFIX 137 H34D 2 0.336875 0.967361 0.029879 11.00000 -1.50000 H34E 2 0.285787 1.089460 0.011489 11.00000 -1.50000 H34F 2 0.227742 1.027980 0.056909 11.00000 -1.50000 AFIX 0 C35A 1 0.332257 1.227715 0.105725 11.00000 0.03299 0.02047 = 0.03134 0.00315 -0.00172 0.00111 AFIX 137 H35D 2 0.258475 1.210122 0.120474 11.00000 -1.50000 H35E 2 0.314407 1.275027 0.075493 11.00000 -1.50000 H35F 2 0.387240 1.272179 0.133908 11.00000 -1.50000 AFIX 0 C36A 1 0.500458 1.140156 0.059728 11.00000 0.02993 0.03598 = 0.03098 0.00702 0.00505 -0.00479 AFIX 137 H36D 2 0.554232 1.192230 0.085463 11.00000 -1.50000 H36E 2 0.477069 1.179855 0.027471 11.00000 -1.50000 H36F 2 0.541072 1.066617 0.049516 11.00000 -1.50000 AFIX 0 C37A 1 0.715515 0.587368 0.361872 11.00000 0.04666 0.01913 = 0.02659 0.00694 0.00239 0.00594 C38A 1 0.742245 0.472568 0.327432 11.00000 0.06511 0.02586 = 0.03823 0.00364 -0.00248 0.01497 AFIX 137 H38D 2 0.791336 0.490961 0.299601 11.00000 -1.50000 H38E 2 0.667427 0.434767 0.310206 11.00000 -1.50000 H38F 2 0.785025 0.418739 0.350520 11.00000 -1.50000 AFIX 0 C39A 1 0.631418 0.559757 0.402501 11.00000 0.07018 0.04707 = 0.04016 0.02267 0.01482 0.01357 AFIX 137 H39D 2 0.666773 0.499882 0.424440 11.00000 -1.50000 H39E 2 0.555285 0.529650 0.383133 11.00000 -1.50000 H39F 2 0.618261 0.632029 0.425988 11.00000 -1.50000 AFIX 0 C40A 1 0.833617 0.635893 0.392584 11.00000 0.05846 0.03387 = 0.04994 0.01476 -0.01333 0.00279 AFIX 137 H40D 2 0.819632 0.709610 0.414902 11.00000 -1.50000 H40E 2 0.888908 0.651428 0.366755 11.00000 -1.50000 H40F 2 0.867839 0.577673 0.415738 11.00000 -1.50000 AFIX 0 C41A 1 1.047597 1.204047 0.467302 11.00000 0.06784 0.04261 = 0.04427 0.00684 -0.02294 -0.01438 AFIX 137 H41D 2 1.114164 1.231710 0.449920 11.00000 -1.50000 H41E 2 1.074996 1.142518 0.490066 11.00000 -1.50000 H41F 2 1.016923 1.270496 0.489634 11.00000 -1.50000 AFIX 0 C42A 1 0.668174 0.971035 0.423095 11.00000 0.05349 0.03194 = 0.02643 0.00281 0.00839 -0.00027 AFIX 137 H42D 2 0.687260 0.887955 0.426342 11.00000 -1.50000 H42E 2 0.594891 0.975290 0.398498 11.00000 -1.50000 H42F 2 0.657028 1.011220 0.458706 11.00000 -1.50000 AFIX 0 C43A 1 0.121715 0.937653 0.172082 11.00000 0.02782 0.01964 = 0.03289 0.00279 0.00319 0.00168 AFIX 137 H43D 2 0.150030 0.994281 0.149422 11.00000 -1.50000 H43E 2 0.172801 0.943084 0.206589 11.00000 -1.50000 H43F 2 0.039796 0.955950 0.178664 11.00000 -1.50000 AFIX 0 C44A 1 -0.093328 0.615708 0.045525 11.00000 0.03856 0.03297 = 0.03465 0.00127 0.00087 -0.01021 AFIX 137 H44D 2 -0.085120 0.532855 0.031161 11.00000 -1.50000 H44E 2 -0.098123 0.665572 0.015886 11.00000 -1.50000 H44F 2 -0.165860 0.624049 0.063385 11.00000 -1.50000 HKLF 4 REM ty12 in P-1 REM R1 = 0.0609 for 10105 Fo > 4sig(Fo) and 0.0890 for all 14294 data REM 814 parameters refined using 0 restraints END WGHT 0.0868 1.4201 REM Highest difference peak 0.383, deepest hole -0.227, 1-sigma level 0.054 Q1 1 -0.6695 0.7004 0.1056 11.00000 0.05 0.38 Q2 1 -0.1864 0.7256 0.0426 11.00000 0.05 0.38 Q3 1 -0.0147 0.9416 0.2196 11.00000 0.05 0.35 Q4 1 -0.1079 0.6847 0.0878 11.00000 0.05 0.35 Q5 1 -0.6842 0.5139 0.0415 11.00000 0.05 0.34 Q6 1 -0.5029 0.6365 0.0602 11.00000 0.05 0.34 Q7 1 0.2617 0.8789 0.3443 11.00000 0.05 0.34 Q8 1 0.1782 0.9064 0.3007 11.00000 0.05 0.33 Q9 1 0.7739 0.5213 0.4022 11.00000 0.05 0.33 Q10 1 0.5905 1.2254 0.1072 11.00000 0.05 0.33 ; data_9 _database_code_depnum_ccdc_archive 'CCDC 870213' #TrackingRef 'Yamato.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H38 O2' _chemical_formula_sum 'C42 H38 O2' _chemical_formula_weight 574.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.1439(9) _cell_length_b 20.8219(16) _cell_length_c 30.084(3) _cell_angle_alpha 72.507(5) _cell_angle_beta 85.489(6) _cell_angle_gamma 89.879(6) _cell_volume 6040.0(9) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9996 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 25.75 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.981 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_process_details 'SADABS v2008/1, Sheldrick, G.M., (2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.7749 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'ALS Station 11.3.1' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker APEX 2 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 95933 _diffrn_reflns_av_R_equivalents 0.0809 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 26.42 _reflns_number_total 18813 _reflns_number_gt 12842 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX 2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution Superflip _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+6.1442P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'charge flipping' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0013(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 18813 _refine_ls_number_parameters 1643 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.1079 _refine_ls_R_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.2123 _refine_ls_wR_factor_gt 0.1907 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2916(3) 0.21733(16) 0.25912(12) 0.0293(8) Uani 1 1 d . . . C2 C 0.2923(3) 0.22187(16) 0.21090(11) 0.0286(7) Uani 1 1 d . . . C3 C 0.1990(3) 0.26147(16) 0.18337(11) 0.0298(8) Uani 1 1 d . . . C4 C 0.1711(4) 0.24755(16) 0.14231(12) 0.0327(8) Uani 1 1 d . . . H4 H 0.1051 0.2727 0.1242 0.039 Uiso 1 1 calc R . . C5 C 0.2360(3) 0.19859(16) 0.12704(12) 0.0310(8) Uani 1 1 d . . . C6 C 0.3399(3) 0.16689(16) 0.15161(11) 0.0302(8) Uani 1 1 d . . . H6 H 0.3897 0.1357 0.1402 0.036 Uiso 1 1 calc R . . C7 C 0.3744(3) 0.17889(16) 0.19248(11) 0.0288(7) Uani 1 1 d . . . C8 C 0.4813(3) 0.14464(16) 0.21914(11) 0.0292(7) Uani 1 1 d . . . C9 C 0.5920(3) 0.11570(16) 0.19827(12) 0.0313(8) Uani 1 1 d . . . C10 C 0.6289(3) 0.13377(16) 0.15000(12) 0.0335(8) Uani 1 1 d . . . H10 H 0.5806 0.1670 0.1290 0.040 Uiso 1 1 calc R . . C11 C 0.7352(4) 0.10362(17) 0.13268(13) 0.0365(9) Uani 1 1 d . . . C12 C 0.8073(4) 0.05549(18) 0.16287(14) 0.0406(9) Uani 1 1 d . . . H12 H 0.8769 0.0336 0.1506 0.049 Uiso 1 1 calc R . . C13 C 0.7795(4) 0.03950(18) 0.20954(15) 0.0414(9) Uani 1 1 d . . . H13 H 0.8316 0.0074 0.2299 0.050 Uiso 1 1 calc R . . C14 C 0.6729(3) 0.07017(16) 0.22864(13) 0.0331(8) Uani 1 1 d . . . C15 C 0.6532(4) 0.05777(17) 0.27724(13) 0.0369(9) Uani 1 1 d . . . H15 H 0.7027 0.0243 0.2975 0.044 Uiso 1 1 calc R . . C16 C 0.5634(3) 0.09356(17) 0.29520(13) 0.0345(8) Uani 1 1 d . . . H16 H 0.5595 0.0892 0.3276 0.041 Uiso 1 1 calc R . . C17 C 0.4755(3) 0.13717(16) 0.26694(12) 0.0307(8) Uani 1 1 d . . . C18 C 0.3759(3) 0.17252(16) 0.28808(12) 0.0308(8) Uani 1 1 d . . . C19 C 0.3600(4) 0.16235(17) 0.33585(12) 0.0348(8) Uani 1 1 d . . . H19 H 0.4177 0.1326 0.3553 0.042 Uiso 1 1 calc R . . C20 C 0.2622(4) 0.19413(17) 0.35658(12) 0.0349(8) Uani 1 1 d . . . C21 C 0.1816(4) 0.23786(17) 0.32788(12) 0.0344(8) Uani 1 1 d . . . H21 H 0.1146 0.2596 0.3415 0.041 Uiso 1 1 calc R . . C22 C 0.1942(3) 0.25150(16) 0.27960(12) 0.0303(8) Uani 1 1 d . . . C23 C 0.1109(3) 0.29962(16) 0.24922(12) 0.0310(8) Uani 1 1 d . . . C24 C 0.0162(4) 0.33709(17) 0.26836(13) 0.0365(8) Uani 1 1 d . . . H24 H 0.0039 0.3285 0.3013 0.044 Uiso 1 1 calc R . . C25 C -0.0558(3) 0.38450(17) 0.24022(13) 0.0358(8) Uani 1 1 d . . . H25 H -0.1250 0.4051 0.2537 0.043 Uiso 1 1 calc R . . C26 C -0.0309(3) 0.40398(17) 0.19169(13) 0.0349(8) Uani 1 1 d . . . C27 C -0.0880(4) 0.46076(19) 0.16244(15) 0.0448(10) Uani 1 1 d . . . H27 H -0.1532 0.4838 0.1758 0.054 Uiso 1 1 calc R . . C28 C -0.0545(4) 0.48402(19) 0.11636(15) 0.0466(10) Uani 1 1 d . . . H28 H -0.0960 0.5226 0.0977 0.056 Uiso 1 1 calc R . . C29 C 0.0425(4) 0.45100(18) 0.09578(13) 0.0401(9) Uani 1 1 d . . . C30 C 0.0985(4) 0.39413(17) 0.12219(13) 0.0358(8) Uani 1 1 d . . . H30 H 0.1627 0.3719 0.1078 0.043 Uiso 1 1 calc R . . C31 C 0.0627(3) 0.36773(16) 0.17062(12) 0.0313(8) Uani 1 1 d . . . C32 C 0.1240(3) 0.31031(16) 0.20112(12) 0.0302(8) Uani 1 1 d . . . C33 C 0.1988(4) 0.17853(17) 0.08470(12) 0.0361(8) Uani 1 1 d . . . C34 C 0.0814(4) 0.2174(2) 0.06253(15) 0.0535(11) Uani 1 1 d . . . H34A H 0.0032 0.2065 0.0850 0.080 Uiso 1 1 calc R . . H34B H 0.0640 0.2050 0.0346 0.080 Uiso 1 1 calc R . . H34C H 0.1014 0.2659 0.0538 0.080 Uiso 1 1 calc R . . C35 C 0.3171(4) 0.1924(2) 0.04818(14) 0.0521(11) Uani 1 1 d . . . H35A H 0.3454 0.2398 0.0403 0.078 Uiso 1 1 calc R . . H35B H 0.2918 0.1829 0.0200 0.078 Uiso 1 1 calc R . . H35C H 0.3901 0.1635 0.0608 0.078 Uiso 1 1 calc R . . C36 C 0.1624(5) 0.10339(19) 0.09954(15) 0.0519(11) Uani 1 1 d . . . H36A H 0.2402 0.0771 0.1104 0.078 Uiso 1 1 calc R . . H36B H 0.1321 0.0915 0.0728 0.078 Uiso 1 1 calc R . . H36C H 0.0916 0.0934 0.1249 0.078 Uiso 1 1 calc R . . C37 C 0.2531(4) 0.18098(18) 0.40942(13) 0.0401(9) Uani 1 1 d . . . C38 C 0.2504(5) 0.1050(2) 0.43509(13) 0.0530(11) Uani 1 1 d . . . H38A H 0.1752 0.0836 0.4262 0.079 Uiso 1 1 calc R . . H38B H 0.2416 0.0978 0.4689 0.079 Uiso 1 1 calc R . . H38C H 0.3328 0.0854 0.4265 0.079 Uiso 1 1 calc R . . C39 C 0.3753(4) 0.2142(2) 0.42077(14) 0.0508(11) Uani 1 1 d . . . H39A H 0.4550 0.1921 0.4126 0.076 Uiso 1 1 calc R . . H39B H 0.3694 0.2096 0.4542 0.076 Uiso 1 1 calc R . . H39C H 0.3798 0.2620 0.4027 0.076 Uiso 1 1 calc R . . C40 C 0.1292(4) 0.2116(2) 0.42709(14) 0.0511(11) Uani 1 1 d . . . H40A H 0.1323 0.2605 0.4127 0.077 Uiso 1 1 calc R . . H40B H 0.1263 0.2011 0.4612 0.077 Uiso 1 1 calc R . . H40C H 0.0500 0.1926 0.4186 0.077 Uiso 1 1 calc R . . O1 O 0.7771(3) 0.11721(13) 0.08649(9) 0.0462(7) Uani 1 1 d . . . C41 C 0.7104(5) 0.1656(2) 0.05332(14) 0.0543(11) Uani 1 1 d . . . H41A H 0.6174 0.1515 0.0553 0.081 Uiso 1 1 calc R . . H41B H 0.7515 0.1701 0.0219 0.081 Uiso 1 1 calc R . . H41C H 0.7155 0.2090 0.0596 0.081 Uiso 1 1 calc R . . O2 O 0.0727(3) 0.48029(13) 0.04923(9) 0.0525(7) Uani 1 1 d . . . C42 C 0.1548(5) 0.4444(2) 0.02494(15) 0.0625(13) Uani 1 1 d . . . H42A H 0.2427 0.4398 0.0368 0.094 Uiso 1 1 calc R . . H42B H 0.1627 0.4690 -0.0085 0.094 Uiso 1 1 calc R . . H42C H 0.1157 0.3995 0.0298 0.094 Uiso 1 1 calc R . . C1A C 0.5722(3) 0.32964(16) 0.24047(12) 0.0295(8) Uani 1 1 d . . . C2A C 0.5772(3) 0.32433(16) 0.28853(11) 0.0278(7) Uani 1 1 d . . . C3A C 0.4993(3) 0.36761(15) 0.30831(11) 0.0287(7) Uani 1 1 d . . . C4A C 0.5423(3) 0.37985(16) 0.34807(11) 0.0297(8) Uani 1 1 d . . . H4A H 0.4970 0.4121 0.3598 0.036 Uiso 1 1 calc R . . C5A C 0.6474(3) 0.34723(16) 0.37122(12) 0.0301(8) Uani 1 1 d . . . C6A C 0.7075(3) 0.29726(17) 0.35512(12) 0.0311(8) Uani 1 1 d . . . H6A H 0.7748 0.2714 0.3720 0.037 Uiso 1 1 calc R . . C7A C 0.6715(3) 0.28410(16) 0.31475(12) 0.0313(8) Uani 1 1 d . . . C8A C 0.7429(3) 0.23518(16) 0.29584(12) 0.0318(8) Uani 1 1 d . . . C9A C 0.8055(3) 0.17868(17) 0.32555(13) 0.0338(8) Uani 1 1 d . . . C10A C 0.7712(4) 0.15215(17) 0.37399(13) 0.0379(9) Uani 1 1 d . . . H10A H 0.7041 0.1729 0.3884 0.045 Uiso 1 1 calc R . . C11A C 0.8328(4) 0.09721(19) 0.40067(14) 0.0432(9) Uani 1 1 d . . . C12A C 0.9342(4) 0.0663(2) 0.37986(16) 0.0491(10) Uani 1 1 d . . . H12A H 0.9804 0.0296 0.3987 0.059 Uiso 1 1 calc R . . C13A C 0.9651(4) 0.08894(19) 0.33315(16) 0.0468(10) Uani 1 1 d . . . H13A H 1.0327 0.0675 0.3195 0.056 Uiso 1 1 calc R . . C14A C 0.8994(4) 0.14373(18) 0.30420(14) 0.0388(9) Uani 1 1 d . . . C15A C 0.9195(4) 0.16250(18) 0.25514(14) 0.0403(9) Uani 1 1 d . . . H15A H 0.9879 0.1423 0.2409 0.048 Uiso 1 1 calc R . . C16A C 0.8434(4) 0.20854(17) 0.22804(13) 0.0365(9) Uani 1 1 d . . . H16A H 0.8512 0.2161 0.1952 0.044 Uiso 1 1 calc R . . C17A C 0.7508(3) 0.24636(16) 0.24783(12) 0.0327(8) Uani 1 1 d . . . C18A C 0.6674(3) 0.29518(16) 0.21860(12) 0.0314(8) Uani 1 1 d . . . C19A C 0.6763(4) 0.31144(17) 0.17013(12) 0.0358(9) Uani 1 1 d . . . H19A H 0.7414 0.2902 0.1553 0.043 Uiso 1 1 calc R . . C20A C 0.5947(4) 0.35714(17) 0.14247(12) 0.0353(8) Uani 1 1 d . . . C21A C 0.4982(4) 0.38713(17) 0.16487(12) 0.0352(8) Uani 1 1 d . . . H21A H 0.4387 0.4172 0.1466 0.042 Uiso 1 1 calc R . . C22A C 0.4863(3) 0.37451(16) 0.21292(12) 0.0299(8) Uani 1 1 d . . . C23A C 0.3884(3) 0.40882(16) 0.23588(12) 0.0299(8) Uani 1 1 d . . . C24A C 0.2953(3) 0.45147(16) 0.20959(12) 0.0336(8) Uani 1 1 d . . . H24A H 0.2967 0.4578 0.1769 0.040 Uiso 1 1 calc R . . C25A C 0.2040(4) 0.48360(17) 0.23013(13) 0.0370(8) Uani 1 1 d . . . H25A H 0.1488 0.5156 0.2112 0.044 Uiso 1 1 calc R . . C26A C 0.1900(3) 0.47034(16) 0.27849(12) 0.0327(8) Uani 1 1 d . . . C27A C 0.0843(4) 0.49729(18) 0.30028(14) 0.0384(9) Uani 1 1 d . . . H27A H 0.0247 0.5264 0.2814 0.046 Uiso 1 1 calc R . . C28A C 0.0658(4) 0.48277(18) 0.34722(14) 0.0410(9) Uani 1 1 d . . . H28A H -0.0048 0.5023 0.3610 0.049 Uiso 1 1 calc R . . C29A C 0.1514(4) 0.43878(18) 0.37543(13) 0.0363(8) Uani 1 1 d . . . C30A C 0.2544(3) 0.41036(16) 0.35566(12) 0.0322(8) Uani 1 1 d . . . H30A H 0.3088 0.3787 0.3753 0.039 Uiso 1 1 calc R . . C31A C 0.2800(3) 0.42776(16) 0.30660(12) 0.0304(8) Uani 1 1 d . . . C32A C 0.3887(3) 0.40094(15) 0.28354(11) 0.0280(7) Uani 1 1 d . . . C33A C 0.6931(4) 0.36232(17) 0.41406(12) 0.0347(8) Uani 1 1 d . . . C34A C 0.6853(5) 0.4382(2) 0.40858(16) 0.0598(13) Uani 1 1 d . . . H34D H 0.7365 0.4637 0.3797 0.090 Uiso 1 1 calc R . . H34E H 0.7218 0.4473 0.4354 0.090 Uiso 1 1 calc R . . H34F H 0.5928 0.4517 0.4072 0.090 Uiso 1 1 calc R . . C35A C 0.6043(4) 0.3235(2) 0.45699(14) 0.0554(11) Uani 1 1 d . . . H35D H 0.5122 0.3360 0.4522 0.083 Uiso 1 1 calc R . . H35E H 0.6308 0.3345 0.4845 0.083 Uiso 1 1 calc R . . H35F H 0.6130 0.2750 0.4618 0.083 Uiso 1 1 calc R . . C36A C 0.8357(4) 0.3416(2) 0.42269(14) 0.0477(10) Uani 1 1 d . . . H36D H 0.8407 0.2924 0.4318 0.072 Uiso 1 1 calc R . . H36E H 0.8648 0.3578 0.4478 0.072 Uiso 1 1 calc R . . H36F H 0.8931 0.3613 0.3940 0.072 Uiso 1 1 calc R . . C37A C 0.6066(4) 0.37525(19) 0.08917(13) 0.0419(9) Uani 1 1 d . . . C38A C 0.7448(5) 0.3610(2) 0.07034(15) 0.0587(12) Uani 1 1 d . . . H38D H 0.8115 0.3845 0.0819 0.088 Uiso 1 1 calc R . . H38E H 0.7514 0.3769 0.0361 0.088 Uiso 1 1 calc R . . H38F H 0.7597 0.3124 0.0810 0.088 Uiso 1 1 calc R . . C39A C 0.5049(5) 0.3337(2) 0.07454(14) 0.0538(11) Uani 1 1 d . . . H39D H 0.5229 0.2857 0.0876 0.081 Uiso 1 1 calc R . . H39E H 0.5100 0.3458 0.0403 0.081 Uiso 1 1 calc R . . H39F H 0.4161 0.3429 0.0863 0.081 Uiso 1 1 calc R . . C40A C 0.5821(6) 0.4503(2) 0.06656(14) 0.0641(14) Uani 1 1 d . . . H40D H 0.4900 0.4601 0.0742 0.096 Uiso 1 1 calc R . . H40E H 0.5994 0.4616 0.0325 0.096 Uiso 1 1 calc R . . H40F H 0.6413 0.4773 0.0785 0.096 Uiso 1 1 calc R . . O1A O 0.8043(3) 0.06668(14) 0.44769(10) 0.0541(7) Uani 1 1 d . . . C41A C 0.6940(5) 0.0897(2) 0.46987(16) 0.0636(13) Uani 1 1 d . . . H41D H 0.7082 0.1373 0.4673 0.095 Uiso 1 1 calc R . . H41E H 0.6831 0.0631 0.5029 0.095 Uiso 1 1 calc R . . H41F H 0.6142 0.0847 0.4547 0.095 Uiso 1 1 calc R . . O2A O 0.1253(3) 0.42691(13) 0.42249(9) 0.0446(7) Uani 1 1 d . . . C42A C 0.2196(4) 0.3912(2) 0.45200(13) 0.0474(10) Uani 1 1 d . . . H42D H 0.2239 0.3450 0.4502 0.071 Uiso 1 1 calc R . . H42E H 0.1939 0.3902 0.4843 0.071 Uiso 1 1 calc R . . H42F H 0.3065 0.4135 0.4420 0.071 Uiso 1 1 calc R . . C1B C 0.0832(3) 0.71903(16) 0.26187(11) 0.0289(8) Uani 1 1 d . . . C2B C 0.1055(3) 0.72301(15) 0.21356(11) 0.0279(7) Uani 1 1 d . . . C3B C 0.0329(3) 0.67909(16) 0.19581(12) 0.0303(8) Uani 1 1 d . . . C4B C 0.0873(3) 0.66676(16) 0.15506(11) 0.0301(8) Uani 1 1 d . . . H4B H 0.0432 0.6354 0.1437 0.036 Uiso 1 1 calc R . . C5B C 0.2022(3) 0.69818(16) 0.13048(12) 0.0308(8) Uani 1 1 d . . . C6B C 0.2595(3) 0.74819(16) 0.14474(12) 0.0303(8) Uani 1 1 d . . . H6B H 0.3331 0.7734 0.1263 0.036 Uiso 1 1 calc R . . C7B C 0.2114(3) 0.76257(16) 0.18568(11) 0.0289(7) Uani 1 1 d . . . C8B C 0.2775(3) 0.81204(16) 0.20272(12) 0.0292(8) Uani 1 1 d . . . C9B C 0.3540(3) 0.86864(16) 0.17215(12) 0.0318(8) Uani 1 1 d . . . C10B C 0.3420(3) 0.89428(16) 0.12358(12) 0.0331(8) Uani 1 1 d . . . H10B H 0.2836 0.8723 0.1094 0.040 Uiso 1 1 calc R . . C11B C 0.4130(4) 0.95033(17) 0.09635(13) 0.0372(9) Uani 1 1 d . . . C12B C 0.4997(4) 0.98363(18) 0.11637(14) 0.0444(10) Uani 1 1 d . . . H12B H 0.5502 1.0217 0.0973 0.053 Uiso 1 1 calc R . . C13B C 0.5114(4) 0.96126(18) 0.16311(14) 0.0417(9) Uani 1 1 d . . . H13B H 0.5708 0.9840 0.1764 0.050 Uiso 1 1 calc R . . C14B C 0.4374(3) 0.90508(17) 0.19242(13) 0.0351(8) Uani 1 1 d . . . C15B C 0.4382(3) 0.88737(17) 0.24119(13) 0.0351(8) Uani 1 1 d . . . H15B H 0.5002 0.9086 0.2546 0.042 Uiso 1 1 calc R . . C16B C 0.3520(3) 0.84049(17) 0.26943(13) 0.0342(8) Uani 1 1 d . . . H16B H 0.3479 0.8329 0.3023 0.041 Uiso 1 1 calc R . . C17B C 0.2667(3) 0.80213(16) 0.25083(12) 0.0300(8) Uani 1 1 d . . . C18B C 0.1707(3) 0.75400(16) 0.28160(11) 0.0301(8) Uani 1 1 d . . . C19B C 0.1599(4) 0.74089(17) 0.32989(12) 0.0358(8) Uani 1 1 d . . . H19B H 0.2194 0.7635 0.3433 0.043 Uiso 1 1 calc R . . C20B C 0.0669(4) 0.69660(17) 0.35928(12) 0.0359(8) Uani 1 1 d . . . C21B C -0.0191(4) 0.66416(17) 0.33900(12) 0.0359(8) Uani 1 1 d . . . H21B H -0.0848 0.6341 0.3587 0.043 Uiso 1 1 calc R . . C22B C -0.0133(3) 0.67381(16) 0.29126(12) 0.0318(8) Uani 1 1 d . . . C23B C -0.1029(3) 0.63786(16) 0.27040(12) 0.0295(8) Uani 1 1 d . . . C24B C -0.2031(3) 0.59418(17) 0.29927(12) 0.0333(8) Uani 1 1 d . . . H24B H -0.2137 0.5900 0.3317 0.040 Uiso 1 1 calc R . . C25B C -0.2838(4) 0.55832(18) 0.28151(13) 0.0381(9) Uani 1 1 d . . . H25B H -0.3437 0.5256 0.3019 0.046 Uiso 1 1 calc R . . C26B C -0.2796(3) 0.56915(17) 0.23309(13) 0.0353(8) Uani 1 1 d . . . C27B C -0.3763(4) 0.53830(18) 0.21417(14) 0.0404(9) Uani 1 1 d . . . H27B H -0.4371 0.5062 0.2347 0.048 Uiso 1 1 calc R . . C28B C -0.3840(4) 0.55351(18) 0.16756(14) 0.0407(9) Uani 1 1 d . . . H28B H -0.4477 0.5313 0.1555 0.049 Uiso 1 1 calc R . . C29B C -0.2970(4) 0.60258(17) 0.13696(13) 0.0363(8) Uani 1 1 d . . . C30B C -0.2010(3) 0.63281(16) 0.15413(13) 0.0339(8) Uani 1 1 d . . . H30B H -0.1435 0.6662 0.1331 0.041 Uiso 1 1 calc R . . C31B C -0.1865(3) 0.61497(16) 0.20263(12) 0.0319(8) Uani 1 1 d . . . C32B C -0.0863(3) 0.64443(16) 0.22283(12) 0.0298(8) Uani 1 1 d . . . C33B C 0.2618(4) 0.67739(17) 0.08823(12) 0.0357(8) Uani 1 1 d . . . C34B C 0.2943(5) 0.60240(19) 0.10506(15) 0.0533(11) Uani 1 1 d . . . H34G H 0.2129 0.5759 0.1179 0.080 Uiso 1 1 calc R . . H34H H 0.3566 0.5948 0.1293 0.080 Uiso 1 1 calc R . . H34I H 0.3341 0.5887 0.0787 0.080 Uiso 1 1 calc R . . C35B C 0.1621(4) 0.6878(2) 0.05192(13) 0.0510(11) Uani 1 1 d . . . H35G H 0.1372 0.7352 0.0420 0.076 Uiso 1 1 calc R . . H35H H 0.0833 0.6594 0.0654 0.076 Uiso 1 1 calc R . . H35I H 0.2012 0.6756 0.0248 0.076 Uiso 1 1 calc R . . C36B C 0.3883(4) 0.7168(2) 0.06574(15) 0.0519(11) Uani 1 1 d . . . H36G H 0.4202 0.7033 0.0383 0.078 Uiso 1 1 calc R . . H36H H 0.4557 0.7073 0.0883 0.078 Uiso 1 1 calc R . . H36I H 0.3705 0.7651 0.0561 0.078 Uiso 1 1 calc R . . C37B C 0.0552(4) 0.68327(18) 0.41229(12) 0.0397(9) Uani 1 1 d . . . C38B C 0.1710(4) 0.7143(2) 0.42847(14) 0.0544(11) Uani 1 1 d . . . H38G H 0.1761 0.7629 0.4125 0.082 Uiso 1 1 calc R . . H38H H 0.2533 0.6937 0.4210 0.082 Uiso 1 1 calc R . . H38I H 0.1580 0.7064 0.4623 0.082 Uiso 1 1 calc R . . C39B C -0.0735(4) 0.7141(2) 0.42573(13) 0.0450(10) Uani 1 1 d . . . H39G H -0.1489 0.6927 0.4169 0.068 Uiso 1 1 calc R . . H39H H -0.0717 0.7626 0.4094 0.068 Uiso 1 1 calc R . . H39I H -0.0823 0.7069 0.4596 0.068 Uiso 1 1 calc R . . C40B C 0.0510(5) 0.6075(2) 0.43750(14) 0.0570(12) Uani 1 1 d . . . H40G H 0.0472 0.5999 0.4714 0.085 Uiso 1 1 calc R . . H40H H 0.1307 0.5871 0.4275 0.085 Uiso 1 1 calc R . . H40I H -0.0275 0.5870 0.4298 0.085 Uiso 1 1 calc R . . O1B O 0.4062(3) 0.97860(13) 0.04973(9) 0.0491(7) Uani 1 1 d . . . C41B C 0.3363(5) 0.9427(2) 0.02573(14) 0.0567(11) Uani 1 1 d . . . H41G H 0.3752 0.8984 0.0300 0.085 Uiso 1 1 calc R . . H41H H 0.3416 0.9678 -0.0076 0.085 Uiso 1 1 calc R . . H41I H 0.2434 0.9371 0.0382 0.085 Uiso 1 1 calc R . . O2B O -0.3185(3) 0.61558(13) 0.09103(9) 0.0465(7) Uani 1 1 d . . . C42B C -0.2390(5) 0.6649(2) 0.05761(14) 0.0525(11) Uani 1 1 d . . . H42G H -0.2471 0.7079 0.0645 0.079 Uiso 1 1 calc R . . H42H H -0.2679 0.6700 0.0264 0.079 Uiso 1 1 calc R . . H42I H -0.1466 0.6511 0.0586 0.079 Uiso 1 1 calc R . . C1C C -0.1857(3) 0.82974(15) 0.23658(11) 0.0288(7) Uani 1 1 d . . . C2C C -0.2165(3) 0.82416(15) 0.28492(11) 0.0279(7) Uani 1 1 d . . . C3C C -0.3258(3) 0.78402(16) 0.30992(11) 0.0290(7) Uani 1 1 d . . . C4C C -0.3814(3) 0.79662(16) 0.35036(11) 0.0296(8) Uani 1 1 d . . . H4C H -0.4569 0.7708 0.3668 0.036 Uiso 1 1 calc R . . C5C C -0.3305(3) 0.84544(16) 0.36725(11) 0.0297(8) Uani 1 1 d . A . C6C C -0.2133(3) 0.87767(16) 0.34551(11) 0.0298(8) Uani 1 1 d . . . H6C H -0.1736 0.9088 0.3583 0.036 Uiso 1 1 calc R . . C7C C -0.1503(3) 0.86640(15) 0.30534(11) 0.0269(7) Uani 1 1 d . . . C8C C -0.0274(3) 0.90070(15) 0.28178(11) 0.0285(7) Uani 1 1 d . . . C9C C 0.0671(3) 0.92820(16) 0.30553(12) 0.0306(8) Uani 1 1 d . . . C10C C 0.0683(3) 0.91048(17) 0.35484(12) 0.0334(8) Uani 1 1 d . . . H10C H 0.0067 0.8776 0.3741 0.040 Uiso 1 1 calc R . . C11C C 0.1569(4) 0.94023(18) 0.37495(13) 0.0359(8) Uani 1 1 d . . . C12C C 0.2511(4) 0.98667(19) 0.34726(14) 0.0414(9) Uani 1 1 d . . . H12C H 0.3112 1.0076 0.3615 0.050 Uiso 1 1 calc R . . C13C C 0.2575(4) 1.00206(17) 0.30033(13) 0.0382(9) Uani 1 1 d . . . H13C H 0.3240 1.0328 0.2819 0.046 Uiso 1 1 calc R . . C14C C 0.1670(3) 0.97321(16) 0.27802(12) 0.0327(8) Uani 1 1 d . . . C15C C 0.1798(3) 0.98669(17) 0.22919(12) 0.0335(8) Uani 1 1 d . . . H15C H 0.2430 1.0194 0.2108 0.040 Uiso 1 1 calc R . . C16C C 0.1032(3) 0.95365(16) 0.20822(12) 0.0314(8) Uani 1 1 d . . . H16C H 0.1192 0.9601 0.1756 0.038 Uiso 1 1 calc R . . C17C C -0.0009(3) 0.90938(16) 0.23401(12) 0.0295(8) Uani 1 1 d . . . C18C C -0.0858(3) 0.87546(16) 0.21029(11) 0.0300(8) Uani 1 1 d . . . C19C C -0.0724(4) 0.88859(17) 0.16199(12) 0.0332(8) Uani 1 1 d . . . H19C H -0.0029 0.9182 0.1444 0.040 Uiso 1 1 calc R . . C20C C -0.1567(3) 0.86009(16) 0.13850(12) 0.0314(8) Uani 1 1 d . . . C21C C -0.2524(4) 0.81395(17) 0.16533(12) 0.0332(8) Uani 1 1 d . . . H21C H -0.3090 0.7929 0.1499 0.040 Uiso 1 1 calc R . . C22C C -0.2688(3) 0.79732(16) 0.21371(12) 0.0301(8) Uani 1 1 d . . . C23C C -0.3688(3) 0.74879(16) 0.24180(12) 0.0309(8) Uani 1 1 d . . . C24C C -0.4506(3) 0.71217(17) 0.22090(13) 0.0337(8) Uani 1 1 d . . . H24C H -0.4397 0.7198 0.1881 0.040 Uiso 1 1 calc R . . C25C C -0.5434(3) 0.66693(17) 0.24686(13) 0.0352(8) Uani 1 1 d . . . H25C H -0.6041 0.6479 0.2316 0.042 Uiso 1 1 calc R . . C26C C -0.5517(3) 0.64756(17) 0.29598(13) 0.0328(8) Uani 1 1 d . . . C27C C -0.6344(4) 0.59403(18) 0.32394(14) 0.0414(9) Uani 1 1 d . . . H27C H -0.6963 0.5744 0.3094 0.050 Uiso 1 1 calc R . . C28C C -0.6288(4) 0.56964(18) 0.37077(14) 0.0432(10) Uani 1 1 d . . . H28C H -0.6864 0.5338 0.3888 0.052 Uiso 1 1 calc R . . C29C C -0.5370(4) 0.59784(17) 0.39245(13) 0.0387(9) Uani 1 1 d . . . C30C C -0.4603(3) 0.65259(17) 0.36695(13) 0.0344(8) Uani 1 1 d . . . H30C H -0.4005 0.6720 0.3823 0.041 Uiso 1 1 calc R . . C31C C -0.4684(3) 0.68068(16) 0.31832(12) 0.0306(8) Uani 1 1 d . . . C32C C -0.3866(3) 0.73668(16) 0.28984(12) 0.0283(7) Uani 1 1 d . . . C33C C -0.4025(3) 0.86346(17) 0.40859(12) 0.0345(8) Uani 1 1 d DU . . C34C C -0.4118(7) 0.9414(3) 0.3967(2) 0.0561(19) Uani 0.719(7) 1 d PDU A 1 H34J H -0.4636 0.9587 0.3696 0.084 Uiso 0.719(7) 1 calc PR A 1 H34K H -0.3226 0.9618 0.3894 0.084 Uiso 0.719(7) 1 calc PR A 1 H34L H -0.4549 0.9527 0.4236 0.084 Uiso 0.719(7) 1 calc PR A 1 C35C C -0.5425(6) 0.8353(3) 0.4205(2) 0.0520(18) Uani 0.719(7) 1 d PDU A 1 H35J H -0.5939 0.8526 0.3934 0.078 Uiso 0.719(7) 1 calc PR A 1 H35K H -0.5831 0.8490 0.4468 0.078 Uiso 0.719(7) 1 calc PR A 1 H35L H -0.5411 0.7860 0.4292 0.078 Uiso 0.719(7) 1 calc PR A 1 C36C C -0.3236(7) 0.8381(4) 0.4501(2) 0.074(3) Uani 0.719(7) 1 d PDU A 1 H36J H -0.2332 0.8568 0.4421 0.111 Uiso 0.719(7) 1 calc PR A 1 H36K H -0.3212 0.7888 0.4590 0.111 Uiso 0.719(7) 1 calc PR A 1 H36L H -0.3646 0.8520 0.4762 0.111 Uiso 0.719(7) 1 calc PR A 1 C34X C -0.5276(14) 0.8949(10) 0.3900(5) 0.070(6) Uani 0.281(7) 1 d PDU A 2 H34M H -0.5763 0.8632 0.3785 0.105 Uiso 0.281(7) 1 calc PR A 2 H34N H -0.5062 0.9362 0.3642 0.105 Uiso 0.281(7) 1 calc PR A 2 H34O H -0.5823 0.9058 0.4149 0.105 Uiso 0.281(7) 1 calc PR A 2 C35X C -0.4386(17) 0.7974(6) 0.4478(4) 0.054(5) Uani 0.281(7) 1 d PDU A 2 H35M H -0.3577 0.7768 0.4610 0.081 Uiso 0.281(7) 1 calc PR A 2 H35N H -0.4838 0.7662 0.4349 0.081 Uiso 0.281(7) 1 calc PR A 2 H35O H -0.4971 0.8070 0.4724 0.081 Uiso 0.281(7) 1 calc PR A 2 C36X C -0.3222(15) 0.9090(8) 0.4270(5) 0.057(5) Uani 0.281(7) 1 d PDU A 2 H36M H -0.2410 0.8864 0.4383 0.086 Uiso 0.281(7) 1 calc PR A 2 H36N H -0.3738 0.9193 0.4528 0.086 Uiso 0.281(7) 1 calc PR A 2 H36O H -0.2993 0.9508 0.4020 0.086 Uiso 0.281(7) 1 calc PR A 2 C37C C -0.1417(4) 0.87918(17) 0.08527(12) 0.0374(9) Uani 1 1 d . . . C38C C -0.1006(5) 0.9533(2) 0.06340(14) 0.0570(12) Uani 1 1 d . . . H38J H -0.1039 0.9657 0.0294 0.085 Uiso 1 1 calc R . . H38K H -0.0104 0.9604 0.0707 0.085 Uiso 1 1 calc R . . H38L H -0.1613 0.9814 0.0760 0.085 Uiso 1 1 calc R . . C39C C -0.0344(4) 0.8352(2) 0.07101(14) 0.0514(11) Uani 1 1 d . . . H39J H -0.0625 0.7877 0.0833 0.077 Uiso 1 1 calc R . . H39K H 0.0486 0.8419 0.0838 0.077 Uiso 1 1 calc R . . H39L H -0.0211 0.8479 0.0368 0.077 Uiso 1 1 calc R . . C40C C -0.2705(4) 0.8682(2) 0.06572(14) 0.0493(10) Uani 1 1 d . . . H40J H -0.2921 0.8199 0.0749 0.074 Uiso 1 1 calc R . . H40K H -0.2608 0.8861 0.0315 0.074 Uiso 1 1 calc R . . H40L H -0.3417 0.8915 0.0781 0.074 Uiso 1 1 calc R . . O1C O 0.1626(3) 0.92748(13) 0.42214(9) 0.0451(7) Uani 1 1 d . . . C41C C 0.0588(4) 0.8887(2) 0.45244(14) 0.0513(11) Uani 1 1 d . . . H41J H -0.0264 0.9074 0.4423 0.077 Uiso 1 1 calc R . . H41K H 0.0676 0.8899 0.4844 0.077 Uiso 1 1 calc R . . H41L H 0.0632 0.8421 0.4516 0.077 Uiso 1 1 calc R . . O2C O -0.5323(3) 0.56552(12) 0.43911(9) 0.0473(7) Uani 1 1 d . . . C42C C -0.4284(5) 0.5849(2) 0.46154(14) 0.0547(11) Uani 1 1 d . . . H42J H -0.3433 0.5804 0.4451 0.082 Uiso 1 1 calc R . . H42K H -0.4309 0.5559 0.4940 0.082 Uiso 1 1 calc R . . H42L H -0.4392 0.6319 0.4611 0.082 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0313(19) 0.0199(16) 0.0400(19) -0.0140(14) -0.0034(15) -0.0038(14) C2 0.0282(18) 0.0196(16) 0.0404(19) -0.0130(14) -0.0013(15) -0.0030(14) C3 0.033(2) 0.0195(17) 0.0369(19) -0.0088(14) -0.0034(15) 0.0016(15) C4 0.035(2) 0.0221(17) 0.0401(19) -0.0087(15) -0.0033(16) 0.0042(15) C5 0.032(2) 0.0233(17) 0.0380(19) -0.0100(15) -0.0012(15) -0.0026(15) C6 0.0307(19) 0.0223(17) 0.0387(19) -0.0116(14) -0.0008(15) 0.0021(14) C7 0.0263(18) 0.0217(17) 0.0388(19) -0.0101(14) -0.0011(15) 0.0004(14) C8 0.0285(19) 0.0202(16) 0.0395(19) -0.0101(14) -0.0018(15) -0.0010(14) C9 0.0307(19) 0.0167(16) 0.050(2) -0.0142(15) -0.0065(16) 0.0030(14) C10 0.033(2) 0.0214(17) 0.048(2) -0.0136(15) -0.0016(16) 0.0005(15) C11 0.035(2) 0.0236(18) 0.054(2) -0.0167(16) 0.0025(17) -0.0026(16) C12 0.032(2) 0.030(2) 0.064(3) -0.0203(18) -0.0013(18) 0.0085(16) C13 0.033(2) 0.0278(19) 0.067(3) -0.0194(18) -0.0096(19) 0.0111(16) C14 0.0290(19) 0.0233(17) 0.051(2) -0.0160(16) -0.0088(16) 0.0032(15) C15 0.036(2) 0.0216(18) 0.055(2) -0.0122(16) -0.0149(17) 0.0039(16) C16 0.033(2) 0.0270(18) 0.046(2) -0.0124(16) -0.0085(16) -0.0001(16) C17 0.0288(19) 0.0224(17) 0.044(2) -0.0140(15) -0.0060(15) -0.0013(15) C18 0.0310(19) 0.0228(17) 0.041(2) -0.0118(15) -0.0048(15) -0.0011(15) C19 0.038(2) 0.0242(18) 0.043(2) -0.0103(15) -0.0076(16) -0.0025(16) C20 0.039(2) 0.0298(19) 0.039(2) -0.0154(16) 0.0021(16) -0.0082(16) C21 0.035(2) 0.0300(19) 0.041(2) -0.0147(16) -0.0006(16) -0.0018(16) C22 0.0282(19) 0.0241(17) 0.041(2) -0.0139(15) 0.0001(15) -0.0032(14) C23 0.0295(19) 0.0221(17) 0.044(2) -0.0137(15) -0.0013(15) -0.0022(15) C24 0.035(2) 0.0303(19) 0.048(2) -0.0186(17) 0.0017(17) -0.0004(16) C25 0.0273(19) 0.0286(19) 0.058(2) -0.0223(17) -0.0018(17) 0.0030(16) C26 0.0296(19) 0.0247(18) 0.057(2) -0.0215(17) -0.0086(17) 0.0048(15) C27 0.044(2) 0.036(2) 0.063(3) -0.0245(19) -0.017(2) 0.0177(18) C28 0.055(3) 0.030(2) 0.063(3) -0.0213(19) -0.023(2) 0.0157(19) C29 0.050(2) 0.0263(19) 0.047(2) -0.0121(17) -0.0175(18) 0.0089(17) C30 0.032(2) 0.0290(19) 0.050(2) -0.0158(17) -0.0099(17) 0.0054(16) C31 0.0290(19) 0.0221(17) 0.045(2) -0.0125(15) -0.0077(15) 0.0005(14) C32 0.0263(18) 0.0225(17) 0.044(2) -0.0138(15) -0.0016(15) 0.0017(14) C33 0.044(2) 0.0282(19) 0.039(2) -0.0137(16) -0.0063(16) 0.0039(16) C34 0.060(3) 0.049(2) 0.064(3) -0.029(2) -0.028(2) 0.015(2) C35 0.063(3) 0.055(3) 0.044(2) -0.024(2) -0.004(2) -0.003(2) C36 0.065(3) 0.035(2) 0.063(3) -0.024(2) -0.013(2) -0.004(2) C37 0.047(2) 0.032(2) 0.044(2) -0.0144(16) -0.0031(18) -0.0058(17) C38 0.078(3) 0.041(2) 0.039(2) -0.0101(18) -0.005(2) -0.009(2) C39 0.064(3) 0.047(2) 0.047(2) -0.0207(19) -0.009(2) -0.007(2) C40 0.056(3) 0.059(3) 0.041(2) -0.020(2) 0.0025(19) -0.002(2) O1 0.0444(16) 0.0386(15) 0.0551(17) -0.0163(13) 0.0074(13) 0.0073(13) C41 0.066(3) 0.045(2) 0.052(2) -0.017(2) 0.007(2) 0.010(2) O2 0.069(2) 0.0344(15) 0.0525(17) -0.0092(13) -0.0127(14) 0.0175(14) C42 0.066(3) 0.057(3) 0.054(3) -0.004(2) 0.001(2) 0.022(2) C1A 0.0294(19) 0.0218(17) 0.0402(19) -0.0145(15) 0.0016(15) -0.0043(14) C2A 0.0257(18) 0.0201(16) 0.0394(19) -0.0125(14) 0.0017(15) -0.0014(14) C3A 0.0303(19) 0.0183(16) 0.0387(19) -0.0117(14) 0.0020(15) -0.0016(14) C4A 0.033(2) 0.0223(17) 0.0350(18) -0.0125(14) 0.0040(15) -0.0009(15) C5A 0.0320(19) 0.0217(17) 0.0386(19) -0.0134(14) 0.0010(15) -0.0003(15) C6A 0.0263(18) 0.0265(18) 0.042(2) -0.0111(15) -0.0056(15) 0.0037(15) C7A 0.0280(19) 0.0253(18) 0.042(2) -0.0144(15) 0.0035(15) -0.0010(15) C8A 0.0244(18) 0.0245(18) 0.049(2) -0.0163(16) -0.0001(15) -0.0025(14) C9A 0.0305(19) 0.0249(18) 0.055(2) -0.0241(16) -0.0073(17) 0.0043(15) C10A 0.035(2) 0.0265(19) 0.058(2) -0.0204(17) -0.0093(18) 0.0068(16) C11A 0.046(2) 0.034(2) 0.056(2) -0.0227(19) -0.0107(19) 0.0045(18) C12A 0.051(3) 0.034(2) 0.071(3) -0.024(2) -0.022(2) 0.0176(19) C13A 0.040(2) 0.034(2) 0.078(3) -0.033(2) -0.013(2) 0.0125(18) C14A 0.029(2) 0.0289(19) 0.065(3) -0.0240(18) -0.0060(18) 0.0046(16) C15A 0.033(2) 0.032(2) 0.064(3) -0.0272(19) 0.0009(18) 0.0027(17) C16A 0.034(2) 0.0304(19) 0.052(2) -0.0244(17) 0.0025(17) -0.0012(16) C17A 0.0282(19) 0.0250(18) 0.049(2) -0.0188(16) 0.0013(16) -0.0013(15) C18A 0.0298(19) 0.0227(17) 0.047(2) -0.0199(15) 0.0009(16) -0.0044(15) C19A 0.035(2) 0.0288(19) 0.048(2) -0.0216(17) 0.0057(17) -0.0053(16) C20A 0.039(2) 0.0278(19) 0.043(2) -0.0176(16) 0.0014(17) -0.0077(16) C21A 0.038(2) 0.0278(19) 0.042(2) -0.0142(16) -0.0039(16) -0.0014(16) C22A 0.0290(19) 0.0196(17) 0.044(2) -0.0137(15) -0.0018(15) -0.0033(14) C23A 0.0273(19) 0.0213(17) 0.043(2) -0.0125(15) -0.0029(15) -0.0030(14) C24A 0.036(2) 0.0237(18) 0.042(2) -0.0108(15) -0.0080(16) -0.0019(16) C25A 0.034(2) 0.0226(18) 0.055(2) -0.0115(16) -0.0111(17) 0.0029(15) C26A 0.0301(19) 0.0213(17) 0.050(2) -0.0145(15) -0.0071(16) 0.0022(15) C27A 0.029(2) 0.0273(19) 0.063(3) -0.0185(17) -0.0088(18) 0.0050(16) C28A 0.031(2) 0.033(2) 0.064(3) -0.0245(19) 0.0011(18) 0.0042(17) C29A 0.030(2) 0.0313(19) 0.053(2) -0.0209(17) 0.0016(17) -0.0004(16) C30A 0.0303(19) 0.0228(17) 0.047(2) -0.0155(15) -0.0033(16) 0.0015(15) C31A 0.0277(19) 0.0202(17) 0.047(2) -0.0161(15) -0.0021(15) -0.0001(14) C32A 0.0271(18) 0.0167(16) 0.0414(19) -0.0112(14) -0.0010(15) 0.0024(14) C33A 0.035(2) 0.0317(19) 0.041(2) -0.0155(16) -0.0042(16) 0.0025(16) C34A 0.085(3) 0.039(2) 0.073(3) -0.033(2) -0.040(3) 0.016(2) C35A 0.056(3) 0.070(3) 0.043(2) -0.021(2) -0.001(2) -0.006(2) C36A 0.042(2) 0.055(3) 0.056(2) -0.029(2) -0.0129(19) 0.005(2) C37A 0.051(2) 0.038(2) 0.040(2) -0.0175(17) 0.0031(18) -0.0074(18) C38A 0.064(3) 0.074(3) 0.046(2) -0.032(2) 0.009(2) -0.005(2) C39A 0.062(3) 0.057(3) 0.047(2) -0.022(2) -0.005(2) -0.009(2) C40A 0.111(4) 0.033(2) 0.044(2) -0.0093(19) 0.010(2) -0.002(2) O1A 0.063(2) 0.0404(16) 0.0609(18) -0.0158(14) -0.0132(15) 0.0156(14) C41A 0.065(3) 0.066(3) 0.055(3) -0.012(2) -0.001(2) 0.020(3) O2A 0.0380(15) 0.0489(16) 0.0508(16) -0.0229(13) 0.0032(12) 0.0049(13) C42A 0.056(3) 0.042(2) 0.044(2) -0.0142(18) 0.0045(19) 0.006(2) C1B 0.0273(19) 0.0213(17) 0.0393(19) -0.0106(14) -0.0032(15) 0.0120(14) C2B 0.0259(18) 0.0201(16) 0.0383(19) -0.0098(14) -0.0023(15) 0.0094(14) C3B 0.0321(19) 0.0210(17) 0.0380(19) -0.0089(14) -0.0037(15) 0.0099(15) C4B 0.032(2) 0.0230(17) 0.0378(19) -0.0130(14) -0.0043(15) 0.0078(15) C5B 0.0321(19) 0.0246(17) 0.0373(19) -0.0125(15) -0.0001(15) 0.0088(15) C6B 0.0303(19) 0.0223(17) 0.0383(19) -0.0097(14) 0.0004(15) 0.0031(14) C7B 0.0284(18) 0.0222(17) 0.0370(18) -0.0105(14) -0.0030(15) 0.0071(14) C8B 0.0222(17) 0.0247(17) 0.043(2) -0.0148(15) 0.0011(15) 0.0071(14) C9B 0.0277(19) 0.0240(17) 0.046(2) -0.0165(15) 0.0049(15) 0.0055(15) C10B 0.0302(19) 0.0255(18) 0.046(2) -0.0153(16) 0.0037(16) 0.0022(15) C11B 0.039(2) 0.0269(19) 0.044(2) -0.0116(16) 0.0089(17) -0.0018(16) C12B 0.048(2) 0.0266(19) 0.057(3) -0.0161(18) 0.015(2) -0.0129(18) C13B 0.035(2) 0.034(2) 0.061(3) -0.0235(19) 0.0067(18) -0.0068(17) C14B 0.032(2) 0.0247(18) 0.051(2) -0.0175(16) 0.0053(16) 0.0027(15) C15B 0.0287(19) 0.0309(19) 0.050(2) -0.0195(17) -0.0029(16) 0.0040(16) C16B 0.032(2) 0.0293(19) 0.045(2) -0.0176(16) -0.0020(16) 0.0077(16) C17B 0.0265(18) 0.0238(17) 0.042(2) -0.0127(15) -0.0054(15) 0.0085(14) C18B 0.0319(19) 0.0229(17) 0.0377(19) -0.0129(15) -0.0018(15) 0.0083(15) C19B 0.038(2) 0.0302(19) 0.042(2) -0.0156(16) -0.0009(16) 0.0068(16) C20B 0.039(2) 0.0290(19) 0.040(2) -0.0118(16) 0.0022(16) 0.0121(16) C21B 0.039(2) 0.0237(18) 0.042(2) -0.0074(15) 0.0052(17) 0.0054(16) C22B 0.035(2) 0.0203(17) 0.040(2) -0.0098(14) 0.0023(16) 0.0088(15) C23B 0.0233(18) 0.0203(17) 0.044(2) -0.0090(15) -0.0009(15) 0.0086(14) C24B 0.031(2) 0.0258(18) 0.042(2) -0.0108(15) 0.0063(16) 0.0040(15) C25B 0.031(2) 0.0262(19) 0.052(2) -0.0074(17) 0.0060(17) 0.0045(16) C26B 0.030(2) 0.0221(17) 0.054(2) -0.0125(16) 0.0014(17) 0.0067(15) C27B 0.034(2) 0.0250(19) 0.062(3) -0.0135(17) 0.0017(18) 0.0008(16) C28B 0.034(2) 0.0280(19) 0.063(3) -0.0177(18) -0.0056(18) 0.0019(16) C29B 0.032(2) 0.0252(18) 0.055(2) -0.0155(17) -0.0086(17) 0.0095(16) C30B 0.033(2) 0.0181(17) 0.051(2) -0.0118(15) -0.0004(16) 0.0037(15) C31B 0.0285(19) 0.0195(17) 0.049(2) -0.0125(15) -0.0009(16) 0.0089(14) C32B 0.0263(18) 0.0191(16) 0.044(2) -0.0104(14) -0.0002(15) 0.0064(14) C33B 0.042(2) 0.0285(19) 0.040(2) -0.0165(16) 0.0034(16) 0.0071(16) C34B 0.060(3) 0.034(2) 0.067(3) -0.021(2) 0.011(2) 0.011(2) C35B 0.055(3) 0.060(3) 0.042(2) -0.023(2) 0.0011(19) 0.013(2) C36B 0.054(3) 0.045(2) 0.059(3) -0.027(2) 0.021(2) -0.003(2) C37B 0.043(2) 0.036(2) 0.038(2) -0.0095(16) 0.0014(17) 0.0070(17) C38B 0.053(3) 0.068(3) 0.042(2) -0.016(2) -0.0025(19) 0.002(2) C39B 0.053(3) 0.039(2) 0.042(2) -0.0138(17) 0.0072(18) 0.0073(19) C40B 0.077(3) 0.044(2) 0.045(2) -0.0087(19) 0.002(2) 0.019(2) O1B 0.0632(19) 0.0335(14) 0.0480(16) -0.0115(12) 0.0086(14) -0.0097(13) C41B 0.061(3) 0.056(3) 0.049(2) -0.009(2) -0.005(2) -0.010(2) O2B 0.0505(17) 0.0374(15) 0.0531(17) -0.0140(13) -0.0107(13) 0.0023(13) C42B 0.064(3) 0.043(2) 0.052(2) -0.015(2) -0.012(2) 0.003(2) C1C 0.0318(19) 0.0184(16) 0.0385(19) -0.0127(14) -0.0010(15) 0.0055(14) C2C 0.0270(18) 0.0184(16) 0.0388(19) -0.0096(14) -0.0031(15) 0.0058(14) C3C 0.0288(19) 0.0214(17) 0.0385(19) -0.0113(14) -0.0039(15) 0.0064(14) C4C 0.0298(19) 0.0239(17) 0.0350(18) -0.0095(14) 0.0010(15) 0.0023(14) C5C 0.0311(19) 0.0237(17) 0.0363(18) -0.0122(14) -0.0030(15) 0.0045(15) C6C 0.0316(19) 0.0231(17) 0.0363(18) -0.0117(14) -0.0008(15) -0.0013(15) C7C 0.0293(18) 0.0173(16) 0.0346(18) -0.0086(14) -0.0020(14) 0.0041(14) C8C 0.0325(19) 0.0147(15) 0.0398(19) -0.0105(14) -0.0026(15) 0.0053(14) C9C 0.0320(19) 0.0175(16) 0.044(2) -0.0132(15) -0.0014(16) 0.0058(14) C10C 0.032(2) 0.0235(17) 0.046(2) -0.0136(15) 0.0008(16) 0.0038(15) C11C 0.033(2) 0.033(2) 0.048(2) -0.0210(17) -0.0060(17) 0.0056(16) C12C 0.031(2) 0.038(2) 0.063(3) -0.0265(19) -0.0054(18) -0.0007(17) C13C 0.033(2) 0.0273(19) 0.057(2) -0.0190(17) 0.0040(17) -0.0064(16) C14C 0.0276(19) 0.0203(17) 0.051(2) -0.0136(15) 0.0023(16) 0.0028(15) C15C 0.0282(19) 0.0231(17) 0.048(2) -0.0113(16) 0.0061(16) 0.0011(15) C16C 0.0285(19) 0.0241(17) 0.042(2) -0.0112(15) 0.0001(15) 0.0059(15) C17C 0.0309(19) 0.0183(16) 0.0409(19) -0.0114(14) -0.0020(15) 0.0068(14) C18C 0.0309(19) 0.0210(17) 0.0392(19) -0.0114(14) 0.0003(15) 0.0093(14) C19C 0.035(2) 0.0241(18) 0.041(2) -0.0123(15) 0.0031(16) 0.0057(15) C20C 0.037(2) 0.0221(17) 0.0388(19) -0.0151(15) -0.0003(16) 0.0093(15) C21C 0.038(2) 0.0258(18) 0.041(2) -0.0176(15) -0.0088(16) 0.0096(16) C22C 0.0275(19) 0.0232(17) 0.042(2) -0.0136(15) -0.0045(15) 0.0098(14) C23C 0.0291(19) 0.0230(17) 0.046(2) -0.0173(15) -0.0058(15) 0.0098(15) C24C 0.0296(19) 0.0298(19) 0.048(2) -0.0199(16) -0.0086(16) 0.0094(16) C25C 0.0285(19) 0.0250(18) 0.060(2) -0.0237(17) -0.0067(17) 0.0051(15) C26C 0.0242(18) 0.0270(18) 0.052(2) -0.0198(16) -0.0013(16) 0.0044(15) C27C 0.035(2) 0.030(2) 0.066(3) -0.0246(19) -0.0032(19) -0.0004(17) C28C 0.043(2) 0.0263(19) 0.063(3) -0.0183(18) 0.0045(19) -0.0047(17) C29C 0.041(2) 0.0264(19) 0.049(2) -0.0147(17) 0.0072(17) 0.0002(16) C30C 0.0302(19) 0.0257(18) 0.051(2) -0.0188(16) 0.0035(16) -0.0003(15) C31C 0.0277(19) 0.0199(17) 0.049(2) -0.0181(15) 0.0000(15) 0.0021(14) C32C 0.0196(17) 0.0245(17) 0.044(2) -0.0154(15) -0.0024(14) 0.0040(14) C33C 0.034(2) 0.0364(19) 0.0361(19) -0.0171(16) 0.0021(15) 0.0016(16) C34C 0.060(4) 0.040(3) 0.074(4) -0.033(3) 0.022(3) 0.001(3) C35C 0.046(3) 0.057(4) 0.058(4) -0.030(3) 0.019(3) -0.010(3) C36C 0.070(5) 0.114(7) 0.038(3) -0.025(4) -0.004(3) 0.030(5) C34X 0.049(9) 0.104(15) 0.059(10) -0.029(9) 0.004(7) 0.043(9) C35X 0.079(13) 0.039(7) 0.045(8) -0.018(5) 0.013(7) -0.007(7) C36X 0.062(9) 0.056(10) 0.064(10) -0.042(9) 0.026(8) -0.017(8) C37C 0.047(2) 0.0282(19) 0.040(2) -0.0154(16) -0.0008(17) 0.0086(17) C38C 0.089(4) 0.038(2) 0.041(2) -0.0079(18) -0.008(2) -0.003(2) C39C 0.057(3) 0.052(3) 0.049(2) -0.022(2) 0.004(2) 0.015(2) C40C 0.057(3) 0.053(3) 0.042(2) -0.0201(19) -0.0059(19) 0.011(2) O1C 0.0441(16) 0.0474(16) 0.0484(16) -0.0204(13) -0.0071(12) -0.0009(13) C41C 0.058(3) 0.051(3) 0.047(2) -0.019(2) -0.001(2) -0.010(2) O2C 0.0569(18) 0.0315(14) 0.0508(16) -0.0104(12) 0.0034(13) -0.0093(13) C42C 0.074(3) 0.040(2) 0.049(2) -0.0127(19) -0.005(2) -0.013(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C18 1.409(5) . ? C1 C22 1.424(5) . ? C1 C2 1.425(5) . ? C2 C3 1.404(5) . ? C2 C7 1.423(4) . ? C3 C4 1.400(5) . ? C3 C32 1.469(4) . ? C4 C5 1.384(5) . ? C5 C6 1.385(5) . ? C5 C33 1.528(5) . ? C6 C7 1.396(5) . ? C7 C8 1.455(5) . ? C8 C17 1.395(5) . ? C8 C9 1.460(5) . ? C9 C10 1.406(5) . ? C9 C14 1.415(5) . ? C10 C11 1.390(5) . ? C11 O1 1.365(4) . ? C11 C12 1.385(5) . ? C12 C13 1.349(5) . ? C13 C14 1.424(5) . ? C14 C15 1.404(5) . ? C15 C16 1.356(5) . ? C16 C17 1.412(5) . ? C17 C18 1.465(5) . ? C18 C19 1.385(5) . ? C19 C20 1.399(5) . ? C20 C21 1.371(5) . ? C20 C37 1.525(5) . ? C21 C22 1.389(5) . ? C22 C23 1.456(5) . ? C23 C32 1.392(5) . ? C23 C24 1.429(5) . ? C24 C25 1.348(5) . ? C25 C26 1.395(5) . ? C26 C27 1.400(5) . ? C26 C31 1.436(5) . ? C27 C28 1.340(6) . ? C28 C29 1.408(5) . ? C29 O2 1.359(5) . ? C29 C30 1.363(5) . ? C30 C31 1.412(5) . ? C31 C32 1.444(5) . ? C33 C34 1.521(5) . ? C33 C35 1.528(5) . ? C33 C36 1.530(5) . ? C37 C39 1.531(5) . ? C37 C38 1.536(5) . ? C37 C40 1.537(6) . ? O1 C41 1.403(5) . ? O2 C42 1.421(5) . ? C1A C22A 1.401(5) . ? C1A C2A 1.422(5) . ? C1A C18A 1.435(5) . ? C2A C7A 1.399(5) . ? C2A C3A 1.427(4) . ? C3A C4A 1.397(5) . ? C3A C32A 1.453(5) . ? C4A C5A 1.383(5) . ? C5A C6A 1.394(4) . ? C5A C33A 1.521(5) . ? C6A C7A 1.398(5) . ? C7A C8A 1.472(4) . ? C8A C17A 1.388(5) . ? C8A C9A 1.428(5) . ? C9A C10A 1.409(5) . ? C9A C14A 1.426(5) . ? C10A C11A 1.366(5) . ? C11A O1A 1.373(5) . ? C11A C12A 1.416(5) . ? C12A C13A 1.352(6) . ? C13A C14A 1.412(5) . ? C14A C15A 1.407(5) . ? C15A C16A 1.343(5) . ? C16A C17A 1.431(5) . ? C17A C18A 1.449(5) . ? C18A C19A 1.390(5) . ? C19A C20A 1.383(5) . ? C20A C21A 1.396(5) . ? C20A C37A 1.528(5) . ? C21A C22A 1.385(5) . ? C22A C23A 1.470(5) . ? C23A C32A 1.394(5) . ? C23A C24A 1.413(5) . ? C24A C25A 1.358(5) . ? C25A C26A 1.392(5) . ? C26A C31A 1.415(5) . ? C26A C27A 1.415(5) . ? C27A C28A 1.350(5) . ? C28A C29A 1.400(5) . ? C29A O2A 1.366(4) . ? C29A C30A 1.381(5) . ? C30A C31A 1.412(5) . ? C31A C32A 1.456(4) . ? C33A C35A 1.525(5) . ? C33A C36A 1.528(5) . ? C33A C34A 1.540(5) . ? C37A C39A 1.520(5) . ? C37A C38A 1.532(6) . ? C37A C40A 1.534(6) . ? O1A C41A 1.414(5) . ? O2A C42A 1.411(5) . ? C1B C22B 1.412(5) . ? C1B C18B 1.420(5) . ? C1B C2B 1.431(4) . ? C2B C7B 1.408(5) . ? C2B C3B 1.422(5) . ? C3B C4B 1.398(4) . ? C3B C32B 1.462(5) . ? C4B C5B 1.383(5) . ? C5B C6B 1.384(5) . ? C5B C33B 1.542(4) . ? C6B C7B 1.404(4) . ? C7B C8B 1.465(5) . ? C8B C17B 1.394(5) . ? C8B C9B 1.441(5) . ? C9B C10B 1.412(5) . ? C9B C14B 1.423(5) . ? C10B C11B 1.374(5) . ? C11B O1B 1.355(4) . ? C11B C12B 1.398(5) . ? C12B C13B 1.356(5) . ? C13B C14B 1.410(5) . ? C14B C15B 1.402(5) . ? C15B C16B 1.352(5) . ? C16B C17B 1.431(5) . ? C17B C18B 1.454(5) . ? C18B C19B 1.391(5) . ? C19B C20B 1.380(5) . ? C20B C21B 1.388(5) . ? C20B C37B 1.529(5) . ? C21B C22B 1.385(5) . ? C22B C23B 1.468(5) . ? C23B C32B 1.393(5) . ? C23B C24B 1.416(5) . ? C24B C25B 1.351(5) . ? C25B C26B 1.403(5) . ? C26B C31B 1.408(5) . ? C26B C27B 1.418(5) . ? C27B C28B 1.350(5) . ? C28B C29B 1.407(5) . ? C29B O2B 1.361(4) . ? C29B C30B 1.374(5) . ? C30B C31B 1.413(5) . ? C31B C32B 1.450(5) . ? C33B C35B 1.515(6) . ? C33B C36B 1.520(5) . ? C33B C34B 1.533(5) . ? C37B C38B 1.522(6) . ? C37B C40B 1.530(5) . ? C37B C39B 1.534(5) . ? O1B C41B 1.411(5) . ? O2B C42B 1.403(5) . ? C1C C18C 1.409(5) . ? C1C C22C 1.418(5) . ? C1C C2C 1.433(4) . ? C2C C3C 1.410(5) . ? C2C C7C 1.412(5) . ? C3C C4C 1.397(4) . ? C3C C32C 1.461(5) . ? C4C C5C 1.383(5) . ? C5C C6C 1.382(5) . ? C5C C33C 1.535(4) . ? C6C C7C 1.404(4) . ? C7C C8C 1.459(5) . ? C8C C17C 1.397(5) . ? C8C C9C 1.454(5) . ? C9C C14C 1.413(5) . ? C9C C10C 1.418(5) . ? C10C C11C 1.368(5) . ? C11C O1C 1.370(4) . ? C11C C12C 1.391(5) . ? C12C C13C 1.347(5) . ? C13C C14C 1.413(5) . ? C14C C15C 1.406(5) . ? C15C C16C 1.347(5) . ? C16C C17C 1.418(5) . ? C17C C18C 1.467(5) . ? C18C C19C 1.391(5) . ? C19C C20C 1.390(5) . ? C20C C21C 1.390(5) . ? C20C C37C 1.525(5) . ? C21C C22C 1.388(5) . ? C22C C23C 1.456(5) . ? C23C C32C 1.388(5) . ? C23C C24C 1.428(5) . ? C24C C25C 1.352(5) . ? C25C C26C 1.406(5) . ? C26C C27C 1.408(5) . ? C26C C31C 1.419(5) . ? C27C C28C 1.352(5) . ? C28C C29C 1.401(5) . ? C29C O2C 1.367(4) . ? C29C C30C 1.370(5) . ? C30C C31C 1.412(5) . ? C31C C32C 1.440(5) . ? C33C C36C 1.495(7) . ? C33C C34X 1.497(11) . ? C33C C36X 1.504(11) . ? C33C C35C 1.512(6) . ? C33C C35X 1.542(12) . ? C33C C34C 1.557(6) . ? C37C C40C 1.519(6) . ? C37C C38C 1.529(5) . ? C37C C39C 1.539(5) . ? O1C C41C 1.415(5) . ? O2C C42C 1.416(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C18 C1 C22 119.3(3) . . ? C18 C1 C2 120.3(3) . . ? C22 C1 C2 120.0(3) . . ? C3 C2 C7 119.8(3) . . ? C3 C2 C1 119.9(3) . . ? C7 C2 C1 119.7(3) . . ? C4 C3 C2 118.2(3) . . ? C4 C3 C32 122.4(3) . . ? C2 C3 C32 119.1(3) . . ? C5 C4 C3 122.5(3) . . ? C4 C5 C6 117.6(3) . . ? C4 C5 C33 123.2(3) . . ? C6 C5 C33 119.2(3) . . ? C5 C6 C7 122.8(3) . . ? C6 C7 C2 117.6(3) . . ? C6 C7 C8 123.2(3) . . ? C2 C7 C8 118.9(3) . . ? C17 C8 C7 118.6(3) . . ? C17 C8 C9 118.7(3) . . ? C7 C8 C9 122.7(3) . . ? C10 C9 C14 117.8(3) . . ? C10 C9 C8 124.1(3) . . ? C14 C9 C8 118.0(3) . . ? C11 C10 C9 120.8(3) . . ? O1 C11 C12 114.6(3) . . ? O1 C11 C10 125.0(3) . . ? C12 C11 C10 120.4(3) . . ? C13 C12 C11 120.6(3) . . ? C12 C13 C14 120.6(3) . . ? C15 C14 C9 120.5(3) . . ? C15 C14 C13 119.8(3) . . ? C9 C14 C13 119.6(3) . . ? C16 C15 C14 120.0(3) . . ? C15 C16 C17 121.7(3) . . ? C8 C17 C16 119.7(3) . . ? C8 C17 C18 120.3(3) . . ? C16 C17 C18 120.0(3) . . ? C19 C18 C1 118.8(3) . . ? C19 C18 C17 122.1(3) . . ? C1 C18 C17 119.2(3) . . ? C18 C19 C20 122.5(3) . . ? C21 C20 C19 117.9(3) . . ? C21 C20 C37 122.9(3) . . ? C19 C20 C37 119.1(3) . . ? C20 C21 C22 122.4(3) . . ? C21 C22 C1 119.0(3) . . ? C21 C22 C23 122.1(3) . . ? C1 C22 C23 118.9(3) . . ? C32 C23 C24 119.2(3) . . ? C32 C23 C22 120.3(3) . . ? C24 C23 C22 120.4(3) . . ? C25 C24 C23 120.7(3) . . ? C24 C25 C26 121.5(3) . . ? C25 C26 C27 122.2(3) . . ? C25 C26 C31 119.7(3) . . ? C27 C26 C31 118.0(3) . . ? C28 C27 C26 122.8(4) . . ? C27 C28 C29 119.6(4) . . ? O2 C29 C30 124.9(3) . . ? O2 C29 C28 114.8(3) . . ? C30 C29 C28 120.3(4) . . ? C29 C30 C31 121.1(3) . . ? C30 C31 C26 118.0(3) . . ? C30 C31 C32 123.9(3) . . ? C26 C31 C32 117.7(3) . . ? C23 C32 C31 119.6(3) . . ? C23 C32 C3 118.0(3) . . ? C31 C32 C3 122.4(3) . . ? C34 C33 C35 108.7(3) . . ? C34 C33 C5 112.1(3) . . ? C35 C33 C5 109.1(3) . . ? C34 C33 C36 108.1(3) . . ? C35 C33 C36 109.0(3) . . ? C5 C33 C36 109.8(3) . . ? C20 C37 C39 107.3(3) . . ? C20 C37 C38 110.9(3) . . ? C39 C37 C38 109.8(3) . . ? C20 C37 C40 112.2(3) . . ? C39 C37 C40 108.4(3) . . ? C38 C37 C40 108.3(3) . . ? C11 O1 C41 118.7(3) . . ? C29 O2 C42 117.6(3) . . ? C22A C1A C2A 120.6(3) . . ? C22A C1A C18A 119.4(3) . . ? C2A C1A C18A 119.5(3) . . ? C7A C2A C1A 120.3(3) . . ? C7A C2A C3A 119.4(3) . . ? C1A C2A C3A 119.7(3) . . ? C4A C3A C2A 117.3(3) . . ? C4A C3A C32A 124.2(3) . . ? C2A C3A C32A 118.2(3) . . ? C5A C4A C3A 123.2(3) . . ? C4A C5A C6A 117.5(3) . . ? C4A C5A C33A 122.0(3) . . ? C6A C5A C33A 120.4(3) . . ? C5A C6A C7A 121.8(3) . . ? C6A C7A C2A 119.1(3) . . ? C6A C7A C8A 121.4(3) . . ? C2A C7A C8A 119.0(3) . . ? C17A C8A C9A 120.5(3) . . ? C17A C8A C7A 118.0(3) . . ? C9A C8A C7A 121.4(3) . . ? C10A C9A C14A 118.2(3) . . ? C10A C9A C8A 123.7(3) . . ? C14A C9A C8A 117.8(3) . . ? C11A C10A C9A 121.3(3) . . ? C10A C11A O1A 125.7(3) . . ? C10A C11A C12A 120.0(4) . . ? O1A C11A C12A 114.3(3) . . ? C13A C12A C11A 119.9(4) . . ? C12A C13A C14A 121.6(4) . . ? C15A C14A C13A 121.9(3) . . ? C15A C14A C9A 119.4(3) . . ? C13A C14A C9A 118.6(4) . . ? C16A C15A C14A 121.1(3) . . ? C15A C16A C17A 121.1(3) . . ? C8A C17A C16A 118.3(3) . . ? C8A C17A C18A 120.7(3) . . ? C16A C17A C18A 121.0(3) . . ? C19A C18A C1A 118.0(3) . . ? C19A C18A C17A 123.3(3) . . ? C1A C18A C17A 118.7(3) . . ? C20A C19A C18A 123.0(3) . . ? C19A C20A C21A 117.7(3) . . ? C19A C20A C37A 122.5(3) . . ? C21A C20A C37A 119.8(3) . . ? C22A C21A C20A 122.2(3) . . ? C21A C22A C1A 119.6(3) . . ? C21A C22A C23A 121.6(3) . . ? C1A C22A C23A 118.8(3) . . ? C32A C23A C24A 119.4(3) . . ? C32A C23A C22A 120.3(3) . . ? C24A C23A C22A 120.3(3) . . ? C25A C24A C23A 121.2(3) . . ? C24A C25A C26A 121.0(3) . . ? C25A C26A C31A 119.9(3) . . ? C25A C26A C27A 120.9(3) . . ? C31A C26A C27A 119.1(3) . . ? C28A C27A C26A 121.8(3) . . ? C27A C28A C29A 119.5(3) . . ? O2A C29A C30A 123.9(3) . . ? O2A C29A C28A 115.5(3) . . ? C30A C29A C28A 120.6(3) . . ? C29A C30A C31A 120.8(3) . . ? C30A C31A C26A 117.9(3) . . ? C30A C31A C32A 123.6(3) . . ? C26A C31A C32A 118.4(3) . . ? C23A C32A C3A 118.8(3) . . ? C23A C32A C31A 118.9(3) . . ? C3A C32A C31A 122.2(3) . . ? C5A C33A C35A 109.0(3) . . ? C5A C33A C36A 112.4(3) . . ? C35A C33A C36A 108.1(3) . . ? C5A C33A C34A 110.8(3) . . ? C35A C33A C34A 109.0(3) . . ? C36A C33A C34A 107.5(3) . . ? C39A C37A C20A 108.7(3) . . ? C39A C37A C38A 109.0(3) . . ? C20A C37A C38A 111.7(3) . . ? C39A C37A C40A 109.1(4) . . ? C20A C37A C40A 111.1(3) . . ? C38A C37A C40A 107.1(4) . . ? C11A O1A C41A 117.6(3) . . ? C29A O2A C42A 117.6(3) . . ? C22B C1B C18B 119.6(3) . . ? C22B C1B C2B 120.5(3) . . ? C18B C1B C2B 119.3(3) . . ? C7B C2B C3B 119.9(3) . . ? C7B C2B C1B 120.2(3) . . ? C3B C2B C1B 119.2(3) . . ? C4B C3B C2B 117.2(3) . . ? C4B C3B C32B 123.3(3) . . ? C2B C3B C32B 119.2(3) . . ? C5B C4B C3B 123.0(3) . . ? C4B C5B C6B 118.2(3) . . ? C4B C5B C33B 119.7(3) . . ? C6B C5B C33B 122.2(3) . . ? C5B C6B C7B 121.7(3) . . ? C6B C7B C2B 118.5(3) . . ? C6B C7B C8B 121.8(3) . . ? C2B C7B C8B 119.3(3) . . ? C17B C8B C9B 119.6(3) . . ? C17B C8B C7B 117.5(3) . . ? C9B C8B C7B 122.8(3) . . ? C10B C9B C14B 117.5(3) . . ? C10B C9B C8B 123.9(3) . . ? C14B C9B C8B 118.4(3) . . ? C11B C10B C9B 121.5(3) . . ? O1B C11B C10B 125.3(3) . . ? O1B C11B C12B 114.4(3) . . ? C10B C11B C12B 120.4(3) . . ? C13B C12B C11B 119.7(3) . . ? C12B C13B C14B 121.7(4) . . ? C15B C14B C13B 121.1(3) . . ? C15B C14B C9B 119.6(3) . . ? C13B C14B C9B 119.2(3) . . ? C16B C15B C14B 121.0(3) . . ? C15B C16B C17B 121.3(3) . . ? C8B C17B C16B 118.6(3) . . ? C8B C17B C18B 120.9(3) . . ? C16B C17B C18B 120.5(3) . . ? C19B C18B C1B 118.1(3) . . ? C19B C18B C17B 122.7(3) . . ? C1B C18B C17B 119.1(3) . . ? C20B C19B C18B 123.2(3) . . ? C19B C20B C21B 117.5(3) . . ? C19B C20B C37B 122.6(3) . . ? C21B C20B C37B 119.9(3) . . ? C22B C21B C20B 122.7(3) . . ? C21B C22B C1B 118.8(3) . . ? C21B C22B C23B 122.2(3) . . ? C1B C22B C23B 119.0(3) . . ? C32B C23B C24B 120.0(3) . . ? C32B C23B C22B 120.3(3) . . ? C24B C23B C22B 119.6(3) . . ? C25B C24B C23B 121.1(3) . . ? C24B C25B C26B 120.4(3) . . ? C25B C26B C31B 120.4(3) . . ? C25B C26B C27B 120.0(3) . . ? C31B C26B C27B 119.4(3) . . ? C28B C27B C26B 121.4(3) . . ? C27B C28B C29B 119.5(4) . . ? O2B C29B C30B 125.6(3) . . ? O2B C29B C28B 113.9(3) . . ? C30B C29B C28B 120.4(4) . . ? C29B C30B C31B 121.0(3) . . ? C26B C31B C30B 118.0(3) . . ? C26B C31B C32B 118.3(3) . . ? C30B C31B C32B 123.5(3) . . ? C23B C32B C31B 118.3(3) . . ? C23B C32B C3B 118.6(3) . . ? C31B C32B C3B 123.0(3) . . ? C35B C33B C36B 109.1(3) . . ? C35B C33B C34B 108.7(3) . . ? C36B C33B C34B 108.2(3) . . ? C35B C33B C5B 109.8(3) . . ? C36B C33B C5B 112.4(3) . . ? C34B C33B C5B 108.5(3) . . ? C38B C37B C20B 111.9(3) . . ? C38B C37B C40B 108.0(3) . . ? C20B C37B C40B 110.6(3) . . ? C38B C37B C39B 109.0(3) . . ? C20B C37B C39B 108.1(3) . . ? C40B C37B C39B 109.2(3) . . ? C11B O1B C41B 117.8(3) . . ? C29B O2B C42B 118.5(3) . . ? C18C C1C C22C 119.9(3) . . ? C18C C1C C2C 119.7(3) . . ? C22C C1C C2C 119.8(3) . . ? C3C C2C C7C 119.8(3) . . ? C3C C2C C1C 119.7(3) . . ? C7C C2C C1C 119.8(3) . . ? C4C C3C C2C 118.4(3) . . ? C4C C3C C32C 122.1(3) . . ? C2C C3C C32C 119.1(3) . . ? C5C C4C C3C 122.3(3) . . ? C6C C5C C4C 117.8(3) . . ? C6C C5C C33C 121.2(3) . . ? C4C C5C C33C 121.0(3) . . ? C5C C6C C7C 122.7(3) . . ? C6C C7C C2C 117.5(3) . . ? C6C C7C C8C 123.2(3) . . ? C2C C7C C8C 119.1(3) . . ? C17C C8C C9C 118.4(3) . . ? C17C C8C C7C 118.8(3) . . ? C9C C8C C7C 122.8(3) . . ? C14C C9C C10C 117.8(3) . . ? C14C C9C C8C 118.3(3) . . ? C10C C9C C8C 123.8(3) . . ? C11C C10C C9C 120.8(3) . . ? C10C C11C O1C 124.6(3) . . ? C10C C11C C12C 120.4(3) . . ? O1C C11C C12C 114.9(3) . . ? C13C C12C C11C 120.4(3) . . ? C12C C13C C14C 121.1(3) . . ? C15C C14C C9C 120.3(3) . . ? C15C C14C C13C 120.4(3) . . ? C9C C14C C13C 119.2(3) . . ? C16C C15C C14C 120.7(3) . . ? C15C C16C C17C 121.1(3) . . ? C8C C17C C16C 120.0(3) . . ? C8C C17C C18C 119.7(3) . . ? C16C C17C C18C 120.3(3) . . ? C19C C18C C1C 118.8(3) . . ? C19C C18C C17C 121.5(3) . . ? C1C C18C C17C 119.7(3) . . ? C20C C19C C18C 122.5(3) . . ? C21C C20C C19C 117.5(3) . . ? C21C C20C C37C 122.3(3) . . ? C19C C20C C37C 120.2(3) . . ? C22C C21C C20C 122.8(3) . . ? C21C C22C C1C 118.5(3) . . ? C21C C22C C23C 122.7(3) . . ? C1C C22C C23C 118.8(3) . . ? C32C C23C C24C 118.1(3) . . ? C32C C23C C22C 120.7(3) . . ? C24C C23C C22C 121.2(3) . . ? C25C C24C C23C 121.4(3) . . ? C24C C25C C26C 121.3(3) . . ? C25C C26C C27C 122.5(3) . . ? C25C C26C C31C 118.8(3) . . ? C27C C26C C31C 118.6(3) . . ? C28C C27C C26C 122.2(4) . . ? C27C C28C C29C 119.3(3) . . ? O2C C29C C30C 125.5(3) . . ? O2C C29C C28C 114.2(3) . . ? C30C C29C C28C 120.3(4) . . ? C29C C30C C31C 121.3(3) . . ? C30C C31C C26C 117.8(3) . . ? C30C C31C C32C 123.3(3) . . ? C26C C31C C32C 118.6(3) . . ? C23C C32C C31C 120.2(3) . . ? C23C C32C C3C 118.1(3) . . ? C31C C32C C3C 121.6(3) . . ? C36C C33C C34X 147.3(7) . . ? C36C C33C C36X 56.9(7) . . ? C34X C33C C36X 112.7(10) . . ? C36C C33C C35C 109.9(5) . . ? C34X C33C C35C 51.4(8) . . ? C36X C33C C35C 133.0(6) . . ? C36C C33C C5C 108.3(3) . . ? C34X C33C C5C 104.2(6) . . ? C36X C33C C5C 113.3(6) . . ? C35C C33C C5C 113.5(3) . . ? C36C C33C C35X 57.5(7) . . ? C34X C33C C35X 108.5(10) . . ? C36X C33C C35X 109.8(9) . . ? C35C C33C C35X 57.4(7) . . ? C5C C33C C35X 108.1(6) . . ? C36C C33C C34C 108.6(5) . . ? C34X C33C C34C 62.6(8) . . ? C36X C33C C34C 53.1(7) . . ? C35C C33C C34C 106.7(4) . . ? C5C C33C C34C 109.8(3) . . ? C35X C33C C34C 142.2(6) . . ? C40C C37C C20C 111.5(3) . . ? C40C C37C C38C 107.4(3) . . ? C20C C37C C38C 111.4(3) . . ? C40C C37C C39C 109.3(3) . . ? C20C C37C C39C 108.3(3) . . ? C38C C37C C39C 109.0(3) . . ? C11C O1C C41C 118.3(3) . . ? C29C O2C C42C 117.0(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18 C1 C2 C3 173.6(3) . . . . ? C22 C1 C2 C3 1.7(5) . . . . ? C18 C1 C2 C7 2.6(5) . . . . ? C22 C1 C2 C7 -169.3(3) . . . . ? C7 C2 C3 C4 12.7(5) . . . . ? C1 C2 C3 C4 -158.3(3) . . . . ? C7 C2 C3 C32 -174.2(3) . . . . ? C1 C2 C3 C32 14.9(5) . . . . ? C2 C3 C4 C5 -2.9(5) . . . . ? C32 C3 C4 C5 -175.9(3) . . . . ? C3 C4 C5 C6 -5.7(5) . . . . ? C3 C4 C5 C33 174.5(3) . . . . ? C4 C5 C6 C7 4.7(5) . . . . ? C33 C5 C6 C7 -175.5(3) . . . . ? C5 C6 C7 C2 4.7(5) . . . . ? C5 C6 C7 C8 178.5(3) . . . . ? C3 C2 C7 C6 -13.5(5) . . . . ? C1 C2 C7 C6 157.5(3) . . . . ? C3 C2 C7 C8 172.5(3) . . . . ? C1 C2 C7 C8 -16.6(5) . . . . ? C6 C7 C8 C17 -153.5(3) . . . . ? C2 C7 C8 C17 20.1(5) . . . . ? C6 C7 C8 C9 24.3(5) . . . . ? C2 C7 C8 C9 -162.1(3) . . . . ? C17 C8 C9 C10 -162.8(3) . . . . ? C7 C8 C9 C10 19.4(5) . . . . ? C17 C8 C9 C14 12.6(4) . . . . ? C7 C8 C9 C14 -165.2(3) . . . . ? C14 C9 C10 C11 5.0(5) . . . . ? C8 C9 C10 C11 -179.6(3) . . . . ? C9 C10 C11 O1 179.1(3) . . . . ? C9 C10 C11 C12 -0.5(5) . . . . ? O1 C11 C12 C13 177.2(3) . . . . ? C10 C11 C12 C13 -3.2(5) . . . . ? C11 C12 C13 C14 2.0(6) . . . . ? C10 C9 C14 C15 170.6(3) . . . . ? C8 C9 C14 C15 -5.1(5) . . . . ? C10 C9 C14 C13 -6.1(5) . . . . ? C8 C9 C14 C13 178.2(3) . . . . ? C12 C13 C14 C15 -174.0(3) . . . . ? C12 C13 C14 C9 2.7(5) . . . . ? C9 C14 C15 C16 -5.4(5) . . . . ? C13 C14 C15 C16 171.2(3) . . . . ? C14 C15 C16 C17 8.6(5) . . . . ? C7 C8 C17 C16 168.0(3) . . . . ? C9 C8 C17 C16 -9.8(5) . . . . ? C7 C8 C17 C18 -9.9(5) . . . . ? C9 C8 C17 C18 172.3(3) . . . . ? C15 C16 C17 C8 -0.8(5) . . . . ? C15 C16 C17 C18 177.1(3) . . . . ? C22 C1 C18 C19 0.9(5) . . . . ? C2 C1 C18 C19 -171.1(3) . . . . ? C22 C1 C18 C17 179.7(3) . . . . ? C2 C1 C18 C17 7.7(5) . . . . ? C8 C17 C18 C19 174.8(3) . . . . ? C16 C17 C18 C19 -3.1(5) . . . . ? C8 C17 C18 C1 -3.9(5) . . . . ? C16 C17 C18 C1 178.2(3) . . . . ? C1 C18 C19 C20 0.9(5) . . . . ? C17 C18 C19 C20 -177.8(3) . . . . ? C18 C19 C20 C21 -1.3(5) . . . . ? C18 C19 C20 C37 -179.0(3) . . . . ? C19 C20 C21 C22 -0.3(5) . . . . ? C37 C20 C21 C22 177.4(3) . . . . ? C20 C21 C22 C1 2.0(5) . . . . ? C20 C21 C22 C23 -178.0(3) . . . . ? C18 C1 C22 C21 -2.3(5) . . . . ? C2 C1 C22 C21 169.7(3) . . . . ? C18 C1 C22 C23 177.7(3) . . . . ? C2 C1 C22 C23 -10.3(5) . . . . ? C21 C22 C23 C32 -178.0(3) . . . . ? C1 C22 C23 C32 2.0(5) . . . . ? C21 C22 C23 C24 2.9(5) . . . . ? C1 C22 C23 C24 -177.2(3) . . . . ? C32 C23 C24 C25 -3.0(5) . . . . ? C22 C23 C24 C25 176.1(3) . . . . ? C23 C24 C25 C26 -7.1(5) . . . . ? C24 C25 C26 C27 -168.5(4) . . . . ? C24 C25 C26 C31 7.4(5) . . . . ? C25 C26 C27 C28 172.9(4) . . . . ? C31 C26 C27 C28 -3.1(6) . . . . ? C26 C27 C28 C29 -0.4(6) . . . . ? C27 C28 C29 O2 -177.5(4) . . . . ? C27 C28 C29 C30 2.6(6) . . . . ? O2 C29 C30 C31 179.0(3) . . . . ? C28 C29 C30 C31 -1.1(6) . . . . ? C29 C30 C31 C26 -2.3(5) . . . . ? C29 C30 C31 C32 -175.9(3) . . . . ? C25 C26 C31 C30 -171.7(3) . . . . ? C27 C26 C31 C30 4.4(5) . . . . ? C25 C26 C31 C32 2.2(5) . . . . ? C27 C26 C31 C32 178.3(3) . . . . ? C24 C23 C32 C31 12.6(5) . . . . ? C22 C23 C32 C31 -166.6(3) . . . . ? C24 C23 C32 C3 -166.6(3) . . . . ? C22 C23 C32 C3 14.3(5) . . . . ? C30 C31 C32 C23 161.5(3) . . . . ? C26 C31 C32 C23 -12.1(5) . . . . ? C30 C31 C32 C3 -19.4(5) . . . . ? C26 C31 C32 C3 167.0(3) . . . . ? C4 C3 C32 C23 150.0(3) . . . . ? C2 C3 C32 C23 -22.9(5) . . . . ? C4 C3 C32 C31 -29.2(5) . . . . ? C2 C3 C32 C31 158.0(3) . . . . ? C4 C5 C33 C34 -1.2(5) . . . . ? C6 C5 C33 C34 179.0(3) . . . . ? C4 C5 C33 C35 119.2(4) . . . . ? C6 C5 C33 C35 -60.5(4) . . . . ? C4 C5 C33 C36 -121.4(4) . . . . ? C6 C5 C33 C36 58.8(4) . . . . ? C21 C20 C37 C39 -108.4(4) . . . . ? C19 C20 C37 C39 69.1(4) . . . . ? C21 C20 C37 C38 131.7(4) . . . . ? C19 C20 C37 C38 -50.7(5) . . . . ? C21 C20 C37 C40 10.5(5) . . . . ? C19 C20 C37 C40 -171.9(3) . . . . ? C12 C11 O1 C41 -179.7(3) . . . . ? C10 C11 O1 C41 0.7(5) . . . . ? C30 C29 O2 C42 9.0(6) . . . . ? C28 C29 O2 C42 -170.9(4) . . . . ? C22A C1A C2A C7A -174.1(3) . . . . ? C18A C1A C2A C7A -2.0(5) . . . . ? C22A C1A C2A C3A -3.4(5) . . . . ? C18A C1A C2A C3A 168.7(3) . . . . ? C7A C2A C3A C4A 15.1(5) . . . . ? C1A C2A C3A C4A -155.8(3) . . . . ? C7A C2A C3A C32A -170.7(3) . . . . ? C1A C2A C3A C32A 18.5(4) . . . . ? C2A C3A C4A C5A -6.5(5) . . . . ? C32A C3A C4A C5A 179.7(3) . . . . ? C3A C4A C5A C6A -3.7(5) . . . . ? C3A C4A C5A C33A 179.1(3) . . . . ? C4A C5A C6A C7A 5.4(5) . . . . ? C33A C5A C6A C7A -177.3(3) . . . . ? C5A C6A C7A C2A 3.2(5) . . . . ? C5A C6A C7A C8A 174.9(3) . . . . ? C1A C2A C7A C6A 157.2(3) . . . . ? C3A C2A C7A C6A -13.6(5) . . . . ? C1A C2A C7A C8A -14.7(5) . . . . ? C3A C2A C7A C8A 174.5(3) . . . . ? C6A C7A C8A C17A -149.0(3) . . . . ? C2A C7A C8A C17A 22.7(5) . . . . ? C6A C7A C8A C9A 29.3(5) . . . . ? C2A C7A C8A C9A -159.0(3) . . . . ? C17A C8A C9A C10A -160.3(3) . . . . ? C7A C8A C9A C10A 21.4(5) . . . . ? C17A C8A C9A C14A 13.9(5) . . . . ? C7A C8A C9A C14A -164.4(3) . . . . ? C14A C9A C10A C11A 4.6(5) . . . . ? C8A C9A C10A C11A 178.8(3) . . . . ? C9A C10A C11A O1A -178.2(3) . . . . ? C9A C10A C11A C12A 0.8(6) . . . . ? C10A C11A C12A C13A -3.5(6) . . . . ? O1A C11A C12A C13A 175.6(4) . . . . ? C11A C12A C13A C14A 0.7(6) . . . . ? C12A C13A C14A C15A -172.2(4) . . . . ? C12A C13A C14A C9A 4.7(6) . . . . ? C10A C9A C14A C15A 169.7(3) . . . . ? C8A C9A C14A C15A -4.8(5) . . . . ? C10A C9A C14A C13A -7.2(5) . . . . ? C8A C9A C14A C13A 178.2(3) . . . . ? C13A C14A C15A C16A 170.8(3) . . . . ? C9A C14A C15A C16A -6.1(5) . . . . ? C14A C15A C16A C17A 8.1(5) . . . . ? C9A C8A C17A C16A -12.2(5) . . . . ? C7A C8A C17A C16A 166.2(3) . . . . ? C9A C8A C17A C18A 167.9(3) . . . . ? C7A C8A C17A C18A -13.8(5) . . . . ? C15A C16A C17A C8A 1.1(5) . . . . ? C15A C16A C17A C18A -179.0(3) . . . . ? C22A C1A C18A C19A 4.3(5) . . . . ? C2A C1A C18A C19A -167.9(3) . . . . ? C22A C1A C18A C17A -176.8(3) . . . . ? C2A C1A C18A C17A 11.0(5) . . . . ? C8A C17A C18A C19A 176.1(3) . . . . ? C16A C17A C18A C19A -3.9(5) . . . . ? C8A C17A C18A C1A -2.7(5) . . . . ? C16A C17A C18A C1A 177.3(3) . . . . ? C1A C18A C19A C20A -2.5(5) . . . . ? C17A C18A C19A C20A 178.7(3) . . . . ? C18A C19A C20A C21A -1.0(5) . . . . ? C18A C19A C20A C37A 179.2(3) . . . . ? C19A C20A C21A C22A 2.7(5) . . . . ? C37A C20A C21A C22A -177.5(3) . . . . ? C20A C21A C22A C1A -0.8(5) . . . . ? C20A C21A C22A C23A 177.1(3) . . . . ? C2A C1A C22A C21A 169.3(3) . . . . ? C18A C1A C22A C21A -2.8(5) . . . . ? C2A C1A C22A C23A -8.6(5) . . . . ? C18A C1A C22A C23A 179.3(3) . . . . ? C21A C22A C23A C32A -172.7(3) . . . . ? C1A C22A C23A C32A 5.2(5) . . . . ? C21A C22A C23A C24A 5.7(5) . . . . ? C1A C22A C23A C24A -176.4(3) . . . . ? C32A C23A C24A C25A -1.7(5) . . . . ? C22A C23A C24A C25A 180.0(3) . . . . ? C23A C24A C25A C26A -6.7(5) . . . . ? C24A C25A C26A C31A 6.1(5) . . . . ? C24A C25A C26A C27A -172.0(3) . . . . ? C25A C26A C27A C28A 177.2(3) . . . . ? C31A C26A C27A C28A -0.9(5) . . . . ? C26A C27A C28A C29A -1.3(5) . . . . ? C27A C28A C29A O2A -179.9(3) . . . . ? C27A C28A C29A C30A 0.1(5) . . . . ? O2A C29A C30A C31A -176.5(3) . . . . ? C28A C29A C30A C31A 3.4(5) . . . . ? C29A C30A C31A C26A -5.6(5) . . . . ? C29A C30A C31A C32A 178.4(3) . . . . ? C25A C26A C31A C30A -173.8(3) . . . . ? C27A C26A C31A C30A 4.3(5) . . . . ? C25A C26A C31A C32A 2.4(5) . . . . ? C27A C26A C31A C32A -179.5(3) . . . . ? C24A C23A C32A C3A -168.5(3) . . . . ? C22A C23A C32A C3A 9.9(4) . . . . ? C24A C23A C32A C31A 10.1(5) . . . . ? C22A C23A C32A C31A -171.6(3) . . . . ? C4A C3A C32A C23A 152.2(3) . . . . ? C2A C3A C32A C23A -21.6(4) . . . . ? C4A C3A C32A C31A -26.3(5) . . . . ? C2A C3A C32A C31A 159.8(3) . . . . ? C30A C31A C32A C23A 165.6(3) . . . . ? C26A C31A C32A C23A -10.4(4) . . . . ? C30A C31A C32A C3A -15.9(5) . . . . ? C26A C31A C32A C3A 168.1(3) . . . . ? C4A C5A C33A C35A 81.4(4) . . . . ? C6A C5A C33A C35A -95.7(4) . . . . ? C4A C5A C33A C36A -158.8(3) . . . . ? C6A C5A C33A C36A 24.1(5) . . . . ? C4A C5A C33A C34A -38.5(5) . . . . ? C6A C5A C33A C34A 144.4(4) . . . . ? C19A C20A C37A C39A 97.6(4) . . . . ? C21A C20A C37A C39A -82.3(4) . . . . ? C19A C20A C37A C38A -22.7(5) . . . . ? C21A C20A C37A C38A 157.4(3) . . . . ? C19A C20A C37A C40A -142.3(4) . . . . ? C21A C20A C37A C40A 37.9(5) . . . . ? C10A C11A O1A C41A 6.3(6) . . . . ? C12A C11A O1A C41A -172.8(4) . . . . ? C30A C29A O2A C42A 9.1(5) . . . . ? C28A C29A O2A C42A -170.8(3) . . . . ? C22B C1B C2B C7B -173.0(3) . . . . ? C18B C1B C2B C7B -1.5(4) . . . . ? C22B C1B C2B C3B -2.3(4) . . . . ? C18B C1B C2B C3B 169.1(3) . . . . ? C7B C2B C3B C4B 13.0(4) . . . . ? C1B C2B C3B C4B -157.6(3) . . . . ? C7B C2B C3B C32B -172.8(3) . . . . ? C1B C2B C3B C32B 16.6(4) . . . . ? C2B C3B C4B C5B -4.0(5) . . . . ? C32B C3B C4B C5B -177.9(3) . . . . ? C3B C4B C5B C6B -5.7(5) . . . . ? C3B C4B C5B C33B 174.9(3) . . . . ? C4B C5B C6B C7B 6.4(5) . . . . ? C33B C5B C6B C7B -174.1(3) . . . . ? C5B C6B C7B C2B 2.5(5) . . . . ? C5B C6B C7B C8B 175.5(3) . . . . ? C3B C2B C7B C6B -12.4(5) . . . . ? C1B C2B C7B C6B 158.2(3) . . . . ? C3B C2B C7B C8B 174.4(3) . . . . ? C1B C2B C7B C8B -15.0(4) . . . . ? C6B C7B C8B C17B -150.6(3) . . . . ? C2B C7B C8B C17B 22.4(4) . . . . ? C6B C7B C8B C9B 28.1(5) . . . . ? C2B C7B C8B C9B -159.0(3) . . . . ? C17B C8B C9B C10B -161.5(3) . . . . ? C7B C8B C9B C10B 19.9(5) . . . . ? C17B C8B C9B C14B 12.2(4) . . . . ? C7B C8B C9B C14B -166.4(3) . . . . ? C14B C9B C10B C11B 3.2(5) . . . . ? C8B C9B C10B C11B 176.9(3) . . . . ? C9B C10B C11B O1B -179.2(3) . . . . ? C9B C10B C11B C12B 0.0(5) . . . . ? O1B C11B C12B C13B 177.8(3) . . . . ? C10B C11B C12B C13B -1.5(6) . . . . ? C11B C12B C13B C14B -0.3(6) . . . . ? C12B C13B C14B C15B -172.2(3) . . . . ? C12B C13B C14B C9B 3.6(5) . . . . ? C10B C9B C14B C15B 171.0(3) . . . . ? C8B C9B C14B C15B -3.1(5) . . . . ? C10B C9B C14B C13B -4.9(5) . . . . ? C8B C9B C14B C13B -179.0(3) . . . . ? C13B C14B C15B C16B 169.4(3) . . . . ? C9B C14B C15B C16B -6.3(5) . . . . ? C14B C15B C16B C17B 6.8(5) . . . . ? C9B C8B C17B C16B -11.9(5) . . . . ? C7B C8B C17B C16B 166.8(3) . . . . ? C9B C8B C17B C18B 167.9(3) . . . . ? C7B C8B C17B C18B -13.4(4) . . . . ? C15B C16B C17B C8B 2.5(5) . . . . ? C15B C16B C17B C18B -177.3(3) . . . . ? C22B C1B C18B C19B 1.6(4) . . . . ? C2B C1B C18B C19B -169.9(3) . . . . ? C22B C1B C18B C17B -178.0(3) . . . . ? C2B C1B C18B C17B 10.5(4) . . . . ? C8B C17B C18B C19B 177.7(3) . . . . ? C16B C17B C18B C19B -2.5(5) . . . . ? C8B C17B C18B C1B -2.8(4) . . . . ? C16B C17B C18B C1B 177.0(3) . . . . ? C1B C18B C19B C20B -1.2(5) . . . . ? C17B C18B C19B C20B 178.3(3) . . . . ? C18B C19B C20B C21B -0.1(5) . . . . ? C18B C19B C20B C37B -179.3(3) . . . . ? C19B C20B C21B C22B 1.1(5) . . . . ? C37B C20B C21B C22B -179.7(3) . . . . ? C20B C21B C22B C1B -0.7(5) . . . . ? C20B C21B C22B C23B 178.4(3) . . . . ? C18B C1B C22B C21B -0.7(4) . . . . ? C2B C1B C22B C21B 170.7(3) . . . . ? C18B C1B C22B C23B -179.8(3) . . . . ? C2B C1B C22B C23B -8.4(4) . . . . ? C21B C22B C23B C32B -174.3(3) . . . . ? C1B C22B C23B C32B 4.8(4) . . . . ? C21B C22B C23B C24B 3.1(5) . . . . ? C1B C22B C23B C24B -177.8(3) . . . . ? C32B C23B C24B C25B 0.0(5) . . . . ? C22B C23B C24B C25B -177.4(3) . . . . ? C23B C24B C25B C26B -7.1(5) . . . . ? C24B C25B C26B C31B 3.3(5) . . . . ? C24B C25B C26B C27B -171.3(3) . . . . ? C25B C26B C27B C28B 172.5(3) . . . . ? C31B C26B C27B C28B -2.2(5) . . . . ? C26B C27B C28B C29B -2.0(5) . . . . ? C27B C28B C29B O2B -177.1(3) . . . . ? C27B C28B C29B C30B 2.8(5) . . . . ? O2B C29B C30B C31B -179.4(3) . . . . ? C28B C29B C30B C31B 0.6(5) . . . . ? C25B C26B C31B C30B -169.2(3) . . . . ? C27B C26B C31B C30B 5.5(5) . . . . ? C25B C26B C31B C32B 7.0(5) . . . . ? C27B C26B C31B C32B -178.3(3) . . . . ? C29B C30B C31B C26B -4.8(5) . . . . ? C29B C30B C31B C32B 179.2(3) . . . . ? C24B C23B C32B C31B 10.3(4) . . . . ? C22B C23B C32B C31B -172.3(3) . . . . ? C24B C23B C32B C3B -168.1(3) . . . . ? C22B C23B C32B C3B 9.2(4) . . . . ? C26B C31B C32B C23B -13.6(4) . . . . ? C30B C31B C32B C23B 162.4(3) . . . . ? C26B C31B C32B C3B 164.7(3) . . . . ? C30B C31B C32B C3B -19.3(5) . . . . ? C4B C3B C32B C23B 153.8(3) . . . . ? C2B C3B C32B C23B -20.1(4) . . . . ? C4B C3B C32B C31B -24.6(5) . . . . ? C2B C3B C32B C31B 161.6(3) . . . . ? C4B C5B C33B C35B 58.8(4) . . . . ? C6B C5B C33B C35B -120.6(4) . . . . ? C4B C5B C33B C36B -179.6(3) . . . . ? C6B C5B C33B C36B 1.0(5) . . . . ? C4B C5B C33B C34B -59.9(4) . . . . ? C6B C5B C33B C34B 120.7(4) . . . . ? C19B C20B C37B C38B -10.0(5) . . . . ? C21B C20B C37B C38B 170.8(3) . . . . ? C19B C20B C37B C40B -130.5(4) . . . . ? C21B C20B C37B C40B 50.3(5) . . . . ? C19B C20B C37B C39B 110.1(4) . . . . ? C21B C20B C37B C39B -69.1(4) . . . . ? C10B C11B O1B C41B -9.8(5) . . . . ? C12B C11B O1B C41B 170.9(3) . . . . ? C30B C29B O2B C42B -1.4(5) . . . . ? C28B C29B O2B C42B 178.6(3) . . . . ? C18C C1C C2C C3C 173.1(3) . . . . ? C22C C1C C2C C3C 2.8(4) . . . . ? C18C C1C C2C C7C 2.6(5) . . . . ? C22C C1C C2C C7C -167.7(3) . . . . ? C7C C2C C3C C4C 12.2(5) . . . . ? C1C C2C C3C C4C -158.3(3) . . . . ? C7C C2C C3C C32C -175.2(3) . . . . ? C1C C2C C3C C32C 14.3(4) . . . . ? C2C C3C C4C C5C -2.0(5) . . . . ? C32C C3C C4C C5C -174.4(3) . . . . ? C3C C4C C5C C6C -6.4(5) . . . . ? C3C C4C C5C C33C 173.2(3) . . . . ? C4C C5C C6C C7C 4.8(5) . . . . ? C33C C5C C6C C7C -174.7(3) . . . . ? C5C C6C C7C C2C 5.0(5) . . . . ? C5C C6C C7C C8C 179.3(3) . . . . ? C3C C2C C7C C6C -13.5(5) . . . . ? C1C C2C C7C C6C 157.0(3) . . . . ? C3C C2C C7C C8C 171.9(3) . . . . ? C1C C2C C7C C8C -17.6(4) . . . . ? C6C C7C C8C C17C -153.4(3) . . . . ? C2C C7C C8C C17C 20.9(4) . . . . ? C6C C7C C8C C9C 24.6(5) . . . . ? C2C C7C C8C C9C -161.2(3) . . . . ? C17C C8C C9C C14C 12.1(4) . . . . ? C7C C8C C9C C14C -165.9(3) . . . . ? C17C C8C C9C C10C -165.3(3) . . . . ? C7C C8C C9C C10C 16.7(5) . . . . ? C14C C9C C10C C11C 5.1(5) . . . . ? C8C C9C C10C C11C -177.5(3) . . . . ? C9C C10C C11C O1C 178.2(3) . . . . ? C9C C10C C11C C12C -2.5(5) . . . . ? C10C C11C C12C C13C -1.1(5) . . . . ? O1C C11C C12C C13C 178.3(3) . . . . ? C11C C12C C13C C14C 1.9(5) . . . . ? C10C C9C C14C C15C 172.9(3) . . . . ? C8C C9C C14C C15C -4.7(5) . . . . ? C10C C9C C14C C13C -4.3(5) . . . . ? C8C C9C C14C C13C 178.2(3) . . . . ? C12C C13C C14C C15C -176.2(3) . . . . ? C12C C13C C14C C9C 0.9(5) . . . . ? C9C C14C C15C C16C -4.5(5) . . . . ? C13C C14C C15C C16C 172.6(3) . . . . ? C14C C15C C16C C17C 6.3(5) . . . . ? C9C C8C C17C C16C -10.6(4) . . . . ? C7C C8C C17C C16C 167.5(3) . . . . ? C9C C8C C17C C18C 172.7(3) . . . . ? C7C C8C C17C C18C -9.2(4) . . . . ? C15C C16C C17C C8C 1.5(5) . . . . ? C15C C16C C17C C18C 178.1(3) . . . . ? C22C C1C C18C C19C 1.0(4) . . . . ? C2C C1C C18C C19C -169.2(3) . . . . ? C22C C1C C18C C17C 179.4(3) . . . . ? C2C C1C C18C C17C 9.2(4) . . . . ? C8C C17C C18C C19C 172.7(3) . . . . ? C16C C17C C18C C19C -4.0(5) . . . . ? C8C C17C C18C C1C -5.7(4) . . . . ? C16C C17C C18C C1C 177.7(3) . . . . ? C1C C18C C19C C20C 2.3(5) . . . . ? C17C C18C C19C C20C -176.1(3) . . . . ? C18C C19C C20C C21C -3.7(5) . . . . ? C18C C19C C20C C37C 176.8(3) . . . . ? C19C C20C C21C C22C 2.0(5) . . . . ? C37C C20C C21C C22C -178.5(3) . . . . ? C20C C21C C22C C1C 1.1(5) . . . . ? C20C C21C C22C C23C -179.8(3) . . . . ? C18C C1C C22C C21C -2.7(5) . . . . ? C2C C1C C22C C21C 167.6(3) . . . . ? C18C C1C C22C C23C 178.2(3) . . . . ? C2C C1C C22C C23C -11.6(4) . . . . ? C21C C22C C23C C32C -176.2(3) . . . . ? C1C C22C C23C C32C 2.9(4) . . . . ? C21C C22C C23C C24C 4.1(5) . . . . ? C1C C22C C23C C24C -176.8(3) . . . . ? C32C C23C C24C C25C 0.1(5) . . . . ? C22C C23C C24C C25C 179.8(3) . . . . ? C23C C24C C25C C26C -8.4(5) . . . . ? C24C C25C C26C C27C -170.9(3) . . . . ? C24C C25C C26C C31C 5.5(5) . . . . ? C25C C26C C27C C28C 170.7(3) . . . . ? C31C C26C C27C C28C -5.8(5) . . . . ? C26C C27C C28C C29C -0.6(6) . . . . ? C27C C28C C29C O2C -174.6(3) . . . . ? C27C C28C C29C C30C 4.5(5) . . . . ? O2C C29C C30C C31C 177.1(3) . . . . ? C28C C29C C30C C31C -2.0(5) . . . . ? C29C C30C C31C C26C -4.4(5) . . . . ? C29C C30C C31C C32C -177.8(3) . . . . ? C25C C26C C31C C30C -168.5(3) . . . . ? C27C C26C C31C C30C 8.1(5) . . . . ? C25C C26C C31C C32C 5.2(5) . . . . ? C27C C26C C31C C32C -178.2(3) . . . . ? C24C C23C C32C C31C 10.8(4) . . . . ? C22C C23C C32C C31C -169.0(3) . . . . ? C24C C23C C32C C3C -166.3(3) . . . . ? C22C C23C C32C C3C 13.9(4) . . . . ? C30C C31C C32C C23C 160.0(3) . . . . ? C26C C31C C32C C23C -13.4(5) . . . . ? C30C C31C C32C C3C -23.1(5) . . . . ? C26C C31C C32C C3C 163.6(3) . . . . ? C4C C3C C32C C23C 149.7(3) . . . . ? C2C C3C C32C C23C -22.7(4) . . . . ? C4C C3C C32C C31C -27.4(5) . . . . ? C2C C3C C32C C31C 160.3(3) . . . . ? C6C C5C C33C C36C -71.0(5) . . . . ? C4C C5C C33C C36C 109.5(5) . . . . ? C6C C5C C33C C34X 113.0(9) . . . . ? C4C C5C C33C C34X -66.6(9) . . . . ? C6C C5C C33C C36X -9.9(9) . . . . ? C4C C5C C33C C36X 170.6(8) . . . . ? C6C C5C C33C C35C 166.7(4) . . . . ? C4C C5C C33C C35C -12.9(5) . . . . ? C6C C5C C33C C35X -131.8(8) . . . . ? C4C C5C C33C C35X 48.7(8) . . . . ? C6C C5C C33C C34C 47.4(5) . . . . ? C4C C5C C33C C34C -132.1(4) . . . . ? C21C C20C C37C C40C 24.9(4) . . . . ? C19C C20C C37C C40C -155.6(3) . . . . ? C21C C20C C37C C38C 144.8(4) . . . . ? C19C C20C C37C C38C -35.7(5) . . . . ? C21C C20C C37C C39C -95.4(4) . . . . ? C19C C20C C37C C39C 84.1(4) . . . . ? C10C C11C O1C C41C -9.8(5) . . . . ? C12C C11C O1C C41C 170.8(3) . . . . ? C30C C29C O2C C42C -8.4(5) . . . . ? C28C C29C O2C C42C 170.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.307 _refine_diff_density_min -0.332 _refine_diff_density_rms 0.066 _iucr_refine_instruction_details ; TITL TY15 in P-1 CELL 0.7749 10.1439 20.8219 30.084 72.507 85.489 89.879 ZERR 8.00 0.0009 0.0016 0.003 0.005 0.006 0.006 LATT 1 SFAC C H O UNIT 336 304 16 TEMP -123 SIZE 0.25 0.03 0.01 REM colourless needle REM Data cut at 0.89 Ang as I/simga(I) < 2 REM Cell refinement by SAINT v7.60a REM 9996 input reflections Min.2Th 5.159 Max.2Th 51.503 REM Solved by Superflip through WinGX ACTA CONF WPDB -1 OMIT 5 16 7 OMIT -2 5 1 L.S. 6 BOND FMAP 2 PLAN 10 SIMU C33C > C36X DELU C33C > C36X WGHT 0.094400 6.144200 EXTI 0.001349 FVAR 0.06982 0.71926 C1 1 0.291620 0.217328 0.259123 11.00000 0.03133 0.01985 = 0.04001 -0.01400 -0.00345 -0.00384 C2 1 0.292276 0.221870 0.210903 11.00000 0.02822 0.01956 = 0.04044 -0.01299 -0.00132 -0.00299 C3 1 0.199003 0.261465 0.183372 11.00000 0.03316 0.01951 = 0.03693 -0.00878 -0.00344 0.00157 C4 1 0.171119 0.247546 0.142311 11.00000 0.03529 0.02212 = 0.04014 -0.00871 -0.00326 0.00420 AFIX 43 H4 2 0.105098 0.272673 0.124243 11.00000 -1.20000 AFIX 0 C5 1 0.236042 0.198594 0.127039 11.00000 0.03198 0.02332 = 0.03800 -0.00999 -0.00122 -0.00265 C6 1 0.339875 0.166891 0.151609 11.00000 0.03069 0.02233 = 0.03873 -0.01158 -0.00080 0.00206 AFIX 43 H6 2 0.389702 0.135656 0.140177 11.00000 -1.20000 AFIX 0 C7 1 0.374438 0.178891 0.192477 11.00000 0.02631 0.02172 = 0.03885 -0.01009 -0.00115 0.00045 C8 1 0.481317 0.144641 0.219144 11.00000 0.02847 0.02015 = 0.03952 -0.01007 -0.00180 -0.00101 C9 1 0.592007 0.115705 0.198273 11.00000 0.03072 0.01666 = 0.04985 -0.01416 -0.00647 0.00298 C10 1 0.628877 0.133771 0.150002 11.00000 0.03326 0.02137 = 0.04773 -0.01360 -0.00160 0.00049 AFIX 43 H10 2 0.580601 0.166977 0.128970 11.00000 -1.20000 AFIX 0 C11 1 0.735153 0.103617 0.132682 11.00000 0.03461 0.02355 = 0.05358 -0.01668 0.00253 -0.00258 C12 1 0.807256 0.055488 0.162865 11.00000 0.03182 0.02969 = 0.06389 -0.02034 -0.00133 0.00849 AFIX 43 H12 2 0.876855 0.033553 0.150588 11.00000 -1.20000 AFIX 0 C13 1 0.779499 0.039495 0.209541 11.00000 0.03326 0.02775 = 0.06731 -0.01942 -0.00964 0.01107 AFIX 43 H13 2 0.831579 0.007448 0.229874 11.00000 -1.20000 AFIX 0 C14 1 0.672912 0.070171 0.228641 11.00000 0.02900 0.02326 = 0.05125 -0.01600 -0.00878 0.00319 C15 1 0.653151 0.057771 0.277244 11.00000 0.03607 0.02162 = 0.05534 -0.01223 -0.01488 0.00394 AFIX 43 H15 2 0.702705 0.024297 0.297549 11.00000 -1.20000 AFIX 0 C16 1 0.563363 0.093561 0.295199 11.00000 0.03255 0.02704 = 0.04565 -0.01238 -0.00850 -0.00014 AFIX 43 H16 2 0.559476 0.089181 0.327635 11.00000 -1.20000 AFIX 0 C17 1 0.475486 0.137173 0.266938 11.00000 0.02882 0.02242 = 0.04409 -0.01398 -0.00598 -0.00129 C18 1 0.375852 0.172521 0.288080 11.00000 0.03096 0.02283 = 0.04051 -0.01183 -0.00480 -0.00111 C19 1 0.359972 0.162351 0.335851 11.00000 0.03808 0.02420 = 0.04293 -0.01027 -0.00757 -0.00251 AFIX 43 H19 2 0.417676 0.132649 0.355309 11.00000 -1.20000 AFIX 0 C20 1 0.262216 0.194131 0.356579 11.00000 0.03874 0.02980 = 0.03884 -0.01543 0.00208 -0.00818 C21 1 0.181574 0.237858 0.327876 11.00000 0.03462 0.02998 = 0.04074 -0.01472 -0.00055 -0.00176 AFIX 43 H21 2 0.114561 0.259635 0.341508 11.00000 -1.20000 AFIX 0 C22 1 0.194213 0.251504 0.279599 11.00000 0.02820 0.02409 = 0.04102 -0.01391 0.00008 -0.00318 C23 1 0.110945 0.299622 0.249222 11.00000 0.02948 0.02209 = 0.04371 -0.01370 -0.00132 -0.00223 C24 1 0.016227 0.337090 0.268358 11.00000 0.03474 0.03034 = 0.04809 -0.01862 0.00174 -0.00037 AFIX 43 H24 2 0.003883 0.328479 0.301278 11.00000 -1.20000 AFIX 0 C25 1 -0.055761 0.384499 0.240216 11.00000 0.02727 0.02863 = 0.05753 -0.02228 -0.00185 0.00297 AFIX 43 H25 2 -0.125044 0.405122 0.253735 11.00000 -1.20000 AFIX 0 C26 1 -0.030877 0.403981 0.191695 11.00000 0.02956 0.02466 = 0.05730 -0.02149 -0.00860 0.00476 C27 1 -0.087968 0.460760 0.162438 11.00000 0.04355 0.03605 = 0.06326 -0.02445 -0.01743 0.01767 AFIX 43 H27 2 -0.153217 0.483767 0.175826 11.00000 -1.20000 AFIX 0 C28 1 -0.054483 0.484023 0.116364 11.00000 0.05499 0.02954 = 0.06302 -0.02126 -0.02339 0.01567 AFIX 43 H28 2 -0.095979 0.522591 0.097677 11.00000 -1.20000 AFIX 0 C29 1 0.042541 0.451002 0.095784 11.00000 0.05005 0.02633 = 0.04693 -0.01206 -0.01746 0.00890 C30 1 0.098488 0.394129 0.122194 11.00000 0.03243 0.02904 = 0.04955 -0.01581 -0.00991 0.00541 AFIX 43 H30 2 0.162683 0.371875 0.107760 11.00000 -1.20000 AFIX 0 C31 1 0.062680 0.367730 0.170620 11.00000 0.02895 0.02209 = 0.04526 -0.01250 -0.00767 0.00047 C32 1 0.123978 0.310314 0.201123 11.00000 0.02626 0.02246 = 0.04413 -0.01378 -0.00156 0.00175 C33 1 0.198758 0.178528 0.084704 11.00000 0.04428 0.02819 = 0.03877 -0.01368 -0.00625 0.00385 C34 1 0.081395 0.217433 0.062530 11.00000 0.05973 0.04871 = 0.06383 -0.02888 -0.02810 0.01457 AFIX 137 H34A 2 0.003230 0.206509 0.084970 11.00000 -1.50000 H34B 2 0.063970 0.204980 0.034576 11.00000 -1.50000 H34C 2 0.101385 0.265870 0.053761 11.00000 -1.50000 AFIX 0 C35 1 0.317112 0.192413 0.048182 11.00000 0.06271 0.05532 = 0.04416 -0.02387 -0.00356 -0.00342 AFIX 137 H35A 2 0.345405 0.239757 0.040308 11.00000 -1.50000 H35B 2 0.291755 0.182915 0.019982 11.00000 -1.50000 H35C 2 0.390077 0.163471 0.060834 11.00000 -1.50000 AFIX 0 C36 1 0.162410 0.103390 0.099539 11.00000 0.06541 0.03454 = 0.06327 -0.02393 -0.01313 -0.00400 AFIX 137 H36A 2 0.240235 0.077116 0.110388 11.00000 -1.50000 H36B 2 0.132074 0.091531 0.072818 11.00000 -1.50000 H36C 2 0.091634 0.093382 0.124913 11.00000 -1.50000 AFIX 0 C37 1 0.253125 0.180976 0.409421 11.00000 0.04688 0.03164 = 0.04377 -0.01441 -0.00306 -0.00580 C38 1 0.250405 0.105048 0.435088 11.00000 0.07760 0.04093 = 0.03914 -0.01012 -0.00499 -0.00900 AFIX 137 H38A 2 0.175156 0.083561 0.426179 11.00000 -1.50000 H38B 2 0.241551 0.097772 0.468928 11.00000 -1.50000 H38C 2 0.332774 0.085369 0.426533 11.00000 -1.50000 AFIX 0 C39 1 0.375344 0.214162 0.420768 11.00000 0.06363 0.04735 = 0.04659 -0.02071 -0.00855 -0.00681 AFIX 137 H39A 2 0.455032 0.192077 0.412600 11.00000 -1.50000 H39B 2 0.369409 0.209648 0.454246 11.00000 -1.50000 H39C 2 0.379839 0.262006 0.402724 11.00000 -1.50000 AFIX 0 C40 1 0.129220 0.211582 0.427087 11.00000 0.05607 0.05868 = 0.04102 -0.02031 0.00248 -0.00238 AFIX 137 H40A 2 0.132310 0.260549 0.412725 11.00000 -1.50000 H40B 2 0.126343 0.201116 0.461165 11.00000 -1.50000 H40C 2 0.050024 0.192591 0.418632 11.00000 -1.50000 AFIX 0 O1 3 0.777145 0.117213 0.086494 11.00000 0.04442 0.03861 = 0.05511 -0.01633 0.00740 0.00727 C41 1 0.710358 0.165599 0.053322 11.00000 0.06620 0.04465 = 0.05177 -0.01743 0.00740 0.00957 AFIX 137 H41A 2 0.617440 0.151466 0.055293 11.00000 -1.50000 H41B 2 0.751500 0.170087 0.021920 11.00000 -1.50000 H41C 2 0.715490 0.209036 0.059584 11.00000 -1.50000 AFIX 0 O2 3 0.072678 0.480290 0.049231 11.00000 0.06908 0.03443 = 0.05254 -0.00923 -0.01269 0.01752 C42 1 0.154804 0.444362 0.024938 11.00000 0.06640 0.05723 = 0.05426 -0.00371 0.00051 0.02195 AFIX 137 H42A 2 0.242689 0.439806 0.036798 11.00000 -1.50000 H42B 2 0.162719 0.468954 -0.008540 11.00000 -1.50000 H42C 2 0.115660 0.399542 0.029797 11.00000 -1.50000 AFIX 0 C1A 1 0.572202 0.329640 0.240467 11.00000 0.02936 0.02176 = 0.04023 -0.01455 0.00163 -0.00431 C2A 1 0.577236 0.324333 0.288529 11.00000 0.02571 0.02007 = 0.03942 -0.01254 0.00170 -0.00145 C3A 1 0.499327 0.367615 0.308309 11.00000 0.03035 0.01831 = 0.03872 -0.01173 0.00203 -0.00159 C4A 1 0.542256 0.379851 0.348069 11.00000 0.03336 0.02226 = 0.03503 -0.01247 0.00400 -0.00094 AFIX 43 H4A 2 0.497032 0.412141 0.359787 11.00000 -1.20000 AFIX 0 C5A 1 0.647436 0.347232 0.371217 11.00000 0.03201 0.02174 = 0.03861 -0.01339 0.00100 -0.00027 C6A 1 0.707539 0.297260 0.355118 11.00000 0.02628 0.02648 = 0.04155 -0.01109 -0.00561 0.00366 AFIX 43 H6A 2 0.774818 0.271444 0.372040 11.00000 -1.20000 AFIX 0 C7A 1 0.671510 0.284101 0.314750 11.00000 0.02799 0.02532 = 0.04224 -0.01442 0.00352 -0.00103 C8A 1 0.742868 0.235179 0.295836 11.00000 0.02437 0.02454 = 0.04942 -0.01632 -0.00014 -0.00248 C9A 1 0.805455 0.178678 0.325550 11.00000 0.03049 0.02492 = 0.05478 -0.02411 -0.00728 0.00429 C10A 1 0.771245 0.152154 0.373991 11.00000 0.03528 0.02652 = 0.05775 -0.02041 -0.00926 0.00676 AFIX 43 H10A 2 0.704080 0.172892 0.388371 11.00000 -1.20000 AFIX 0 C11A 1 0.832768 0.097212 0.400669 11.00000 0.04594 0.03445 = 0.05629 -0.02274 -0.01075 0.00452 C12A 1 0.934176 0.066255 0.379862 11.00000 0.05067 0.03366 = 0.07120 -0.02423 -0.02196 0.01759 AFIX 43 H12A 2 0.980380 0.029620 0.398674 11.00000 -1.20000 AFIX 0 C13A 1 0.965138 0.088944 0.333150 11.00000 0.03980 0.03422 = 0.07824 -0.03285 -0.01320 0.01247 AFIX 43 H13A 2 1.032700 0.067519 0.319480 11.00000 -1.20000 AFIX 0 C14A 1 0.899437 0.143735 0.304195 11.00000 0.02931 0.02893 = 0.06489 -0.02397 -0.00597 0.00461 C15A 1 0.919485 0.162499 0.255136 11.00000 0.03310 0.03171 = 0.06385 -0.02725 0.00090 0.00267 AFIX 43 H15A 2 0.987948 0.142279 0.240929 11.00000 -1.20000 AFIX 0 C16A 1 0.843424 0.208537 0.228041 11.00000 0.03400 0.03043 = 0.05199 -0.02444 0.00254 -0.00122 AFIX 43 H16A 2 0.851241 0.216112 0.195180 11.00000 -1.20000 AFIX 0 C17A 1 0.750839 0.246359 0.247830 11.00000 0.02815 0.02496 = 0.04940 -0.01881 0.00134 -0.00126 C18A 1 0.667352 0.295184 0.218596 11.00000 0.02977 0.02267 = 0.04738 -0.01989 0.00091 -0.00442 C19A 1 0.676262 0.311441 0.170130 11.00000 0.03533 0.02885 = 0.04834 -0.02158 0.00570 -0.00531 AFIX 43 H19A 2 0.741423 0.290174 0.155322 11.00000 -1.20000 AFIX 0 C20A 1 0.594679 0.357136 0.142465 11.00000 0.03940 0.02780 = 0.04267 -0.01758 0.00137 -0.00769 C21A 1 0.498195 0.387126 0.164874 11.00000 0.03836 0.02776 = 0.04217 -0.01422 -0.00394 -0.00138 AFIX 43 H21A 2 0.438743 0.417184 0.146553 11.00000 -1.20000 AFIX 0 C22A 1 0.486288 0.374510 0.212920 11.00000 0.02900 0.01963 = 0.04351 -0.01365 -0.00179 -0.00333 C23A 1 0.388394 0.408824 0.235879 11.00000 0.02730 0.02133 = 0.04305 -0.01251 -0.00289 -0.00301 C24A 1 0.295310 0.451474 0.209589 11.00000 0.03616 0.02373 = 0.04240 -0.01080 -0.00795 -0.00185 AFIX 43 H24A 2 0.296653 0.457778 0.176941 11.00000 -1.20000 AFIX 0 C25A 1 0.204005 0.483602 0.230135 11.00000 0.03442 0.02264 = 0.05501 -0.01146 -0.01110 0.00290 AFIX 43 H25A 2 0.148802 0.515634 0.211224 11.00000 -1.20000 AFIX 0 C26A 1 0.190011 0.470335 0.278490 11.00000 0.03008 0.02129 = 0.04977 -0.01452 -0.00709 0.00217 C27A 1 0.084321 0.497290 0.300282 11.00000 0.02943 0.02732 = 0.06258 -0.01846 -0.00884 0.00505 AFIX 43 H27A 2 0.024730 0.526417 0.281352 11.00000 -1.20000 AFIX 0 C28A 1 0.065796 0.482775 0.347222 11.00000 0.03128 0.03304 = 0.06426 -0.02445 0.00108 0.00423 AFIX 43 H28A 2 -0.004806 0.502263 0.360997 11.00000 -1.20000 AFIX 0 C29A 1 0.151446 0.438779 0.375434 11.00000 0.02980 0.03128 = 0.05257 -0.02087 0.00156 -0.00043 C30A 1 0.254416 0.410355 0.355657 11.00000 0.03025 0.02278 = 0.04690 -0.01546 -0.00333 0.00151 AFIX 43 H30A 2 0.308753 0.378705 0.375285 11.00000 -1.20000 AFIX 0 C31A 1 0.279951 0.427759 0.306604 11.00000 0.02769 0.02017 = 0.04705 -0.01609 -0.00210 -0.00006 C32A 1 0.388733 0.400942 0.283541 11.00000 0.02711 0.01670 = 0.04138 -0.01119 -0.00102 0.00236 C33A 1 0.693131 0.362317 0.414055 11.00000 0.03489 0.03167 = 0.04082 -0.01552 -0.00416 0.00255 C34A 1 0.685345 0.438154 0.408584 11.00000 0.08459 0.03867 = 0.07277 -0.03345 -0.03956 0.01636 AFIX 137 H34D 2 0.736509 0.463693 0.379681 11.00000 -1.50000 H34E 2 0.721752 0.447296 0.435353 11.00000 -1.50000 H34F 2 0.592821 0.451729 0.407236 11.00000 -1.50000 AFIX 0 C35A 1 0.604339 0.323502 0.456990 11.00000 0.05551 0.07000 = 0.04280 -0.02113 -0.00080 -0.00624 AFIX 137 H35D 2 0.512160 0.335995 0.452199 11.00000 -1.50000 H35E 2 0.630805 0.334528 0.484523 11.00000 -1.50000 H35F 2 0.612990 0.275038 0.461841 11.00000 -1.50000 AFIX 0 C36A 1 0.835711 0.341615 0.422686 11.00000 0.04233 0.05518 = 0.05557 -0.02938 -0.01291 0.00460 AFIX 137 H36D 2 0.840672 0.292412 0.431794 11.00000 -1.50000 H36E 2 0.864838 0.357831 0.447789 11.00000 -1.50000 H36F 2 0.893080 0.361324 0.394013 11.00000 -1.50000 AFIX 0 C37A 1 0.606629 0.375252 0.089167 11.00000 0.05057 0.03753 = 0.04045 -0.01749 0.00306 -0.00739 C38A 1 0.744753 0.360961 0.070337 11.00000 0.06377 0.07352 = 0.04577 -0.03182 0.00867 -0.00513 AFIX 137 H38D 2 0.811501 0.384492 0.081899 11.00000 -1.50000 H38E 2 0.751433 0.376855 0.036078 11.00000 -1.50000 H38F 2 0.759674 0.312394 0.080989 11.00000 -1.50000 AFIX 0 C39A 1 0.504854 0.333721 0.074540 11.00000 0.06241 0.05663 = 0.04674 -0.02200 -0.00499 -0.00897 AFIX 137 H39D 2 0.522855 0.285736 0.087585 11.00000 -1.50000 H39E 2 0.509983 0.345804 0.040344 11.00000 -1.50000 H39F 2 0.416119 0.342850 0.086264 11.00000 -1.50000 AFIX 0 C40A 1 0.582130 0.450338 0.066556 11.00000 0.11143 0.03251 = 0.04412 -0.00933 0.01015 -0.00176 AFIX 137 H40D 2 0.490019 0.460061 0.074208 11.00000 -1.50000 H40E 2 0.599435 0.461600 0.032545 11.00000 -1.50000 H40F 2 0.641289 0.477310 0.078475 11.00000 -1.50000 AFIX 0 O1A 3 0.804332 0.066678 0.447686 11.00000 0.06259 0.04038 = 0.06092 -0.01581 -0.01324 0.01564 C41A 1 0.694011 0.089712 0.469865 11.00000 0.06517 0.06551 = 0.05531 -0.01209 -0.00070 0.01997 AFIX 137 H41D 2 0.708221 0.137271 0.467309 11.00000 -1.50000 H41E 2 0.683137 0.063125 0.502937 11.00000 -1.50000 H41F 2 0.614232 0.084702 0.454718 11.00000 -1.50000 AFIX 0 O2A 3 0.125327 0.426910 0.422486 11.00000 0.03804 0.04890 = 0.05083 -0.02290 0.00317 0.00487 C42A 1 0.219586 0.391173 0.451998 11.00000 0.05553 0.04210 = 0.04396 -0.01418 0.00453 0.00628 AFIX 137 H42D 2 0.223853 0.344997 0.450178 11.00000 -1.50000 H42E 2 0.193862 0.390183 0.484290 11.00000 -1.50000 H42F 2 0.306533 0.413510 0.442030 11.00000 -1.50000 AFIX 0 C1B 1 0.083190 0.719032 0.261873 11.00000 0.02728 0.02125 = 0.03928 -0.01058 -0.00318 0.01198 C2B 1 0.105526 0.723007 0.213559 11.00000 0.02591 0.02013 = 0.03828 -0.00984 -0.00231 0.00938 C3B 1 0.032882 0.679089 0.195809 11.00000 0.03207 0.02098 = 0.03798 -0.00888 -0.00371 0.00995 C4B 1 0.087251 0.666762 0.155059 11.00000 0.03239 0.02300 = 0.03777 -0.01302 -0.00431 0.00778 AFIX 43 H4B 2 0.043168 0.635359 0.143740 11.00000 -1.20000 AFIX 0 C5B 1 0.202244 0.698185 0.130478 11.00000 0.03210 0.02457 = 0.03729 -0.01246 -0.00006 0.00876 C6B 1 0.259466 0.748194 0.144736 11.00000 0.03026 0.02226 = 0.03826 -0.00974 0.00041 0.00308 AFIX 43 H6B 2 0.333131 0.773438 0.126347 11.00000 -1.20000 AFIX 0 C7B 1 0.211422 0.762570 0.185682 11.00000 0.02839 0.02222 = 0.03704 -0.01054 -0.00304 0.00711 C8B 1 0.277487 0.812038 0.202723 11.00000 0.02220 0.02469 = 0.04322 -0.01479 0.00105 0.00709 C9B 1 0.354003 0.868641 0.172146 11.00000 0.02768 0.02402 = 0.04617 -0.01648 0.00494 0.00547 C10B 1 0.342036 0.894280 0.123579 11.00000 0.03016 0.02546 = 0.04560 -0.01527 0.00372 0.00219 AFIX 43 H10B 2 0.283550 0.872271 0.109398 11.00000 -1.20000 AFIX 0 C11B 1 0.413032 0.950332 0.096355 11.00000 0.03882 0.02694 = 0.04427 -0.01162 0.00888 -0.00181 C12B 1 0.499711 0.983634 0.116371 11.00000 0.04849 0.02656 = 0.05735 -0.01606 0.01503 -0.01294 AFIX 43 H12B 2 0.550216 1.021747 0.097339 11.00000 -1.20000 AFIX 0 C13B 1 0.511361 0.961263 0.163105 11.00000 0.03479 0.03378 = 0.06086 -0.02352 0.00670 -0.00681 AFIX 43 H13B 2 0.570845 0.984018 0.176424 11.00000 -1.20000 AFIX 0 C14B 1 0.437395 0.905075 0.192422 11.00000 0.03224 0.02470 = 0.05096 -0.01750 0.00530 0.00274 C15B 1 0.438184 0.887369 0.241187 11.00000 0.02867 0.03088 = 0.05039 -0.01951 -0.00290 0.00397 AFIX 43 H15B 2 0.500206 0.908623 0.254587 11.00000 -1.20000 AFIX 0 C16B 1 0.351973 0.840488 0.269427 11.00000 0.03218 0.02931 = 0.04505 -0.01762 -0.00199 0.00765 AFIX 43 H16B 2 0.347923 0.832867 0.302270 11.00000 -1.20000 AFIX 0 C17B 1 0.266726 0.802130 0.250828 11.00000 0.02646 0.02381 = 0.04192 -0.01271 -0.00536 0.00850 C18B 1 0.170670 0.754003 0.281599 11.00000 0.03190 0.02292 = 0.03775 -0.01287 -0.00178 0.00830 C19B 1 0.159893 0.740894 0.329889 11.00000 0.03769 0.03021 = 0.04226 -0.01561 -0.00088 0.00677 AFIX 43 H19B 2 0.219394 0.763526 0.343287 11.00000 -1.20000 AFIX 0 C20B 1 0.066945 0.696600 0.359280 11.00000 0.03854 0.02905 = 0.04019 -0.01185 0.00225 0.01209 C21B 1 -0.019140 0.664163 0.338996 11.00000 0.03885 0.02370 = 0.04216 -0.00739 0.00516 0.00538 AFIX 43 H21B 2 -0.084785 0.634091 0.358657 11.00000 -1.20000 AFIX 0 C22B 1 -0.013340 0.673808 0.291262 11.00000 0.03483 0.02026 = 0.03982 -0.00981 0.00235 0.00884 C23B 1 -0.102878 0.637865 0.270396 11.00000 0.02331 0.02027 = 0.04404 -0.00899 -0.00089 0.00862 C24B 1 -0.203072 0.594183 0.299273 11.00000 0.03068 0.02583 = 0.04226 -0.01077 0.00628 0.00400 AFIX 43 H24B 2 -0.213718 0.590031 0.331681 11.00000 -1.20000 AFIX 0 C25B 1 -0.283766 0.558318 0.281512 11.00000 0.03127 0.02621 = 0.05231 -0.00743 0.00599 0.00449 AFIX 43 H25B 2 -0.343671 0.525580 0.301928 11.00000 -1.20000 AFIX 0 C26B 1 -0.279601 0.569147 0.233086 11.00000 0.02972 0.02212 = 0.05402 -0.01250 0.00135 0.00670 C27B 1 -0.376342 0.538301 0.214172 11.00000 0.03390 0.02501 = 0.06156 -0.01346 0.00171 0.00076 AFIX 43 H27B 2 -0.437120 0.506222 0.234745 11.00000 -1.20000 AFIX 0 C28B 1 -0.383990 0.553514 0.167560 11.00000 0.03370 0.02803 = 0.06313 -0.01770 -0.00559 0.00195 AFIX 43 H28B 2 -0.447652 0.531258 0.155504 11.00000 -1.20000 AFIX 0 C29B 1 -0.296990 0.602576 0.136956 11.00000 0.03159 0.02524 = 0.05501 -0.01551 -0.00862 0.00955 C30B 1 -0.200982 0.632806 0.154134 11.00000 0.03304 0.01809 = 0.05086 -0.01179 -0.00037 0.00366 AFIX 43 H30B 2 -0.143518 0.666175 0.133092 11.00000 -1.20000 AFIX 0 C31B 1 -0.186522 0.614973 0.202628 11.00000 0.02847 0.01946 = 0.04886 -0.01246 -0.00090 0.00890 C32B 1 -0.086263 0.644429 0.222828 11.00000 0.02632 0.01908 = 0.04402 -0.01036 -0.00018 0.00638 C33B 1 0.261833 0.677392 0.088229 11.00000 0.04166 0.02846 = 0.03999 -0.01646 0.00338 0.00714 C34B 1 0.294294 0.602404 0.105058 11.00000 0.06036 0.03357 = 0.06734 -0.02126 0.01065 0.01096 AFIX 137 H34G 2 0.212884 0.575853 0.117922 11.00000 -1.50000 H34H 2 0.356616 0.594774 0.129327 11.00000 -1.50000 H34I 2 0.334127 0.588662 0.078681 11.00000 -1.50000 AFIX 0 C35B 1 0.162076 0.687845 0.051919 11.00000 0.05464 0.06027 = 0.04210 -0.02297 0.00110 0.01261 AFIX 137 H35G 2 0.137155 0.735236 0.042043 11.00000 -1.50000 H35H 2 0.083287 0.659417 0.065407 11.00000 -1.50000 H35I 2 0.201249 0.675645 0.024815 11.00000 -1.50000 AFIX 0 C36B 1 0.388276 0.716772 0.065741 11.00000 0.05404 0.04526 = 0.05925 -0.02669 0.02113 -0.00252 AFIX 137 H36G 2 0.420215 0.703290 0.038333 11.00000 -1.50000 H36H 2 0.455678 0.707345 0.088336 11.00000 -1.50000 H36I 2 0.370470 0.765074 0.056053 11.00000 -1.50000 AFIX 0 C37B 1 0.055240 0.683265 0.412287 11.00000 0.04329 0.03565 = 0.03830 -0.00948 0.00140 0.00705 C38B 1 0.170961 0.714346 0.428470 11.00000 0.05274 0.06847 = 0.04169 -0.01646 -0.00248 0.00200 AFIX 137 H38G 2 0.176120 0.762918 0.412515 11.00000 -1.50000 H38H 2 0.253306 0.693699 0.420982 11.00000 -1.50000 H38I 2 0.157971 0.706436 0.462332 11.00000 -1.50000 AFIX 0 C39B 1 -0.073535 0.714141 0.425730 11.00000 0.05332 0.03890 = 0.04199 -0.01380 0.00724 0.00731 AFIX 137 H39G 2 -0.148903 0.692696 0.416855 11.00000 -1.50000 H39H 2 -0.071724 0.762584 0.409353 11.00000 -1.50000 H39I 2 -0.082251 0.706868 0.459570 11.00000 -1.50000 AFIX 0 C40B 1 0.051008 0.607542 0.437502 11.00000 0.07701 0.04411 = 0.04549 -0.00874 0.00186 0.01860 AFIX 137 H40G 2 0.047150 0.599932 0.471352 11.00000 -1.50000 H40H 2 0.130655 0.587133 0.427531 11.00000 -1.50000 H40I 2 -0.027494 0.587045 0.429780 11.00000 -1.50000 AFIX 0 O1B 3 0.406228 0.978604 0.049731 11.00000 0.06325 0.03348 = 0.04796 -0.01148 0.00865 -0.00968 C41B 1 0.336273 0.942731 0.025734 11.00000 0.06098 0.05571 = 0.04873 -0.00857 -0.00469 -0.00970 AFIX 137 H41G 2 0.375180 0.898382 0.029968 11.00000 -1.50000 H41H 2 0.341628 0.967805 -0.007648 11.00000 -1.50000 H41I 2 0.243408 0.937085 0.038210 11.00000 -1.50000 AFIX 0 O2B 3 -0.318500 0.615584 0.091034 11.00000 0.05055 0.03736 = 0.05307 -0.01403 -0.01067 0.00231 C42B 1 -0.239032 0.664876 0.057613 11.00000 0.06369 0.04327 = 0.05206 -0.01505 -0.01191 0.00333 AFIX 137 H42G 2 -0.247112 0.707877 0.064520 11.00000 -1.50000 H42H 2 -0.267924 0.670022 0.026425 11.00000 -1.50000 H42I 2 -0.146569 0.651149 0.058558 11.00000 -1.50000 AFIX 0 C1C 1 -0.185709 0.829739 0.236582 11.00000 0.03175 0.01845 = 0.03849 -0.01271 -0.00098 0.00547 C2C 1 -0.216483 0.824162 0.284915 11.00000 0.02701 0.01844 = 0.03880 -0.00961 -0.00310 0.00581 C3C 1 -0.325811 0.784016 0.309916 11.00000 0.02880 0.02143 = 0.03848 -0.01126 -0.00386 0.00642 C4C 1 -0.381448 0.796621 0.350363 11.00000 0.02982 0.02385 = 0.03498 -0.00945 0.00100 0.00233 AFIX 43 H4C 2 -0.456893 0.770779 0.366832 11.00000 -1.20000 AFIX 0 C5C 1 -0.330455 0.845435 0.367255 11.00000 0.03112 0.02366 = 0.03630 -0.01215 -0.00295 0.00447 C6C 1 -0.213254 0.877674 0.345507 11.00000 0.03155 0.02309 = 0.03629 -0.01173 -0.00083 -0.00129 AFIX 43 H6C 2 -0.173615 0.908759 0.358261 11.00000 -1.20000 AFIX 0 C7C 1 -0.150297 0.866403 0.305338 11.00000 0.02931 0.01726 = 0.03465 -0.00856 -0.00198 0.00411 C8C 1 -0.027362 0.900698 0.281776 11.00000 0.03254 0.01466 = 0.03983 -0.01047 -0.00256 0.00533 C9C 1 0.067126 0.928203 0.305529 11.00000 0.03205 0.01753 = 0.04442 -0.01325 -0.00137 0.00577 C10C 1 0.068257 0.910483 0.354842 11.00000 0.03211 0.02353 = 0.04585 -0.01362 0.00076 0.00378 AFIX 43 H10C 2 0.006719 0.877554 0.374149 11.00000 -1.20000 AFIX 0 C11C 1 0.156894 0.940234 0.374947 11.00000 0.03303 0.03262 = 0.04834 -0.02098 -0.00603 0.00562 C12C 1 0.251085 0.986669 0.347257 11.00000 0.03147 0.03775 = 0.06270 -0.02647 -0.00541 -0.00073 AFIX 43 H12C 2 0.311215 1.007640 0.361540 11.00000 -1.20000 AFIX 0 C13C 1 0.257515 1.002062 0.300326 11.00000 0.03325 0.02725 = 0.05705 -0.01900 0.00405 -0.00636 AFIX 43 H13C 2 0.324035 1.032840 0.281912 11.00000 -1.20000 AFIX 0 C14C 1 0.167001 0.973209 0.278023 11.00000 0.02762 0.02025 = 0.05110 -0.01360 0.00229 0.00276 C15C 1 0.179758 0.986688 0.229193 11.00000 0.02823 0.02312 = 0.04797 -0.01132 0.00607 0.00108 AFIX 43 H15C 2 0.243026 1.019443 0.210790 11.00000 -1.20000 AFIX 0 C16C 1 0.103210 0.953647 0.208218 11.00000 0.02852 0.02414 = 0.04183 -0.01124 0.00007 0.00591 AFIX 43 H16C 2 0.119213 0.960097 0.175611 11.00000 -1.20000 AFIX 0 C17C 1 -0.000887 0.909385 0.234014 11.00000 0.03085 0.01834 = 0.04086 -0.01137 -0.00197 0.00680 C18C 1 -0.085763 0.875464 0.210289 11.00000 0.03092 0.02097 = 0.03915 -0.01136 0.00035 0.00933 C19C 1 -0.072356 0.888590 0.161987 11.00000 0.03533 0.02411 = 0.04088 -0.01227 0.00313 0.00570 AFIX 43 H19C 2 -0.002941 0.918159 0.144383 11.00000 -1.20000 AFIX 0 C20C 1 -0.156666 0.860086 0.138498 11.00000 0.03657 0.02208 = 0.03883 -0.01507 -0.00034 0.00929 C21C 1 -0.252394 0.813952 0.165328 11.00000 0.03832 0.02575 = 0.04138 -0.01758 -0.00875 0.00956 AFIX 43 H21C 2 -0.308997 0.792915 0.149891 11.00000 -1.20000 AFIX 0 C22C 1 -0.268771 0.797325 0.213715 11.00000 0.02745 0.02321 = 0.04227 -0.01360 -0.00447 0.00981 C23C 1 -0.368755 0.748791 0.241797 11.00000 0.02908 0.02303 = 0.04567 -0.01732 -0.00576 0.00980 C24C 1 -0.450637 0.712174 0.220899 11.00000 0.02955 0.02982 = 0.04809 -0.01986 -0.00865 0.00936 AFIX 43 H24C 2 -0.439718 0.719770 0.188055 11.00000 -1.20000 AFIX 0 C25C 1 -0.543366 0.666927 0.246856 11.00000 0.02849 0.02500 = 0.05996 -0.02374 -0.00669 0.00509 AFIX 43 H25C 2 -0.604064 0.647857 0.231599 11.00000 -1.20000 AFIX 0 C26C 1 -0.551703 0.647557 0.295981 11.00000 0.02418 0.02701 = 0.05216 -0.01980 -0.00132 0.00438 C27C 1 -0.634424 0.594033 0.323936 11.00000 0.03502 0.03000 = 0.06582 -0.02456 -0.00320 -0.00039 AFIX 43 H27C 2 -0.696251 0.574410 0.309418 11.00000 -1.20000 AFIX 0 C28C 1 -0.628752 0.569642 0.370774 11.00000 0.04274 0.02626 = 0.06250 -0.01831 0.00447 -0.00471 AFIX 43 H28C 2 -0.686379 0.533756 0.388799 11.00000 -1.20000 AFIX 0 C29C 1 -0.537005 0.597842 0.392449 11.00000 0.04088 0.02643 = 0.04921 -0.01474 0.00717 0.00019 C30C 1 -0.460309 0.652586 0.366954 11.00000 0.03022 0.02575 = 0.05101 -0.01879 0.00354 -0.00032 AFIX 43 H30C 2 -0.400513 0.672028 0.382304 11.00000 -1.20000 AFIX 0 C31C 1 -0.468377 0.680683 0.318318 11.00000 0.02765 0.01992 = 0.04894 -0.01815 0.00002 0.00214 C32C 1 -0.386648 0.736681 0.289844 11.00000 0.01958 0.02451 = 0.04416 -0.01536 -0.00238 0.00405 SAME 0.02 C33C C36C < C34C SAME 0.02 C33C C34X > C36X C33C 1 -0.402486 0.863457 0.408588 11.00000 0.03425 0.03636 = 0.03611 -0.01709 0.00207 0.00164 PART 1 C34C 1 -0.411759 0.941365 0.396720 21.00000 0.06016 0.04031 = 0.07398 -0.03328 0.02196 0.00112 AFIX 33 H34J 2 -0.463620 0.958694 0.369643 21.00000 -1.50000 H34K 2 -0.322619 0.961754 0.389425 21.00000 -1.50000 H34L 2 -0.454874 0.952685 0.423622 21.00000 -1.50000 AFIX 0 C35C 1 -0.542452 0.835301 0.420550 21.00000 0.04582 0.05739 = 0.05757 -0.03032 0.01947 -0.01045 AFIX 33 H35J 2 -0.593870 0.852643 0.393357 21.00000 -1.50000 H35K 2 -0.583075 0.848978 0.446846 21.00000 -1.50000 H35L 2 -0.541146 0.786029 0.429201 21.00000 -1.50000 AFIX 0 C36C 1 -0.323604 0.838063 0.450073 21.00000 0.06999 0.11437 = 0.03845 -0.02490 -0.00379 0.03022 AFIX 33 H36J 2 -0.233235 0.856785 0.442145 21.00000 -1.50000 H36K 2 -0.321242 0.788791 0.459050 21.00000 -1.50000 H36L 2 -0.364638 0.851970 0.476212 21.00000 -1.50000 AFIX 0 PART 2 C34X 1 -0.527633 0.894868 0.389955 -21.00000 0.04902 0.10401 = 0.05939 -0.02926 0.00436 0.04291 AFIX 33 H34M 2 -0.576305 0.863221 0.378529 -21.00000 -1.50000 H34N 2 -0.506197 0.936162 0.364210 -21.00000 -1.50000 H34O 2 -0.582312 0.905783 0.414931 -21.00000 -1.50000 AFIX 0 C35X 1 -0.438554 0.797370 0.447787 -21.00000 0.07921 0.03941 = 0.04475 -0.01776 0.01301 -0.00674 AFIX 33 H35M 2 -0.357732 0.776826 0.460986 -21.00000 -1.50000 H35N 2 -0.483763 0.766249 0.434910 -21.00000 -1.50000 H35O 2 -0.497093 0.807026 0.472384 -21.00000 -1.50000 AFIX 0 C36X 1 -0.322151 0.908977 0.427029 -21.00000 0.06176 0.05649 = 0.06423 -0.04236 0.02552 -0.01722 AFIX 33 H36M 2 -0.240961 0.886426 0.438305 -21.00000 -1.50000 H36N 2 -0.373843 0.919333 0.452837 -21.00000 -1.50000 H36O 2 -0.299286 0.950840 0.401964 -21.00000 -1.50000 AFIX 0 PART 0 C37C 1 -0.141736 0.879180 0.085270 11.00000 0.04715 0.02823 = 0.03984 -0.01544 -0.00081 0.00863 C38C 1 -0.100619 0.953310 0.063403 11.00000 0.08892 0.03826 = 0.04147 -0.00789 -0.00769 -0.00289 AFIX 137 H38J 2 -0.103886 0.965685 0.029406 11.00000 -1.50000 H38K 2 -0.010362 0.960358 0.070744 11.00000 -1.50000 H38L 2 -0.161258 0.981396 0.076045 11.00000 -1.50000 AFIX 0 C39C 1 -0.034443 0.835155 0.071008 11.00000 0.05666 0.05154 = 0.04903 -0.02187 0.00382 0.01506 AFIX 137 H39J 2 -0.062483 0.787664 0.083340 11.00000 -1.50000 H39K 2 0.048593 0.841889 0.083774 11.00000 -1.50000 H39L 2 -0.021107 0.847873 0.036827 11.00000 -1.50000 AFIX 0 C40C 1 -0.270463 0.868203 0.065717 11.00000 0.05730 0.05301 = 0.04180 -0.02007 -0.00592 0.01072 AFIX 137 H40J 2 -0.292056 0.819893 0.074937 11.00000 -1.50000 H40K 2 -0.260752 0.886098 0.031525 11.00000 -1.50000 H40L 2 -0.341650 0.891534 0.078069 11.00000 -1.50000 AFIX 0 O1C 3 0.162599 0.927482 0.422143 11.00000 0.04406 0.04741 = 0.04842 -0.02038 -0.00706 -0.00087 C41C 1 0.058756 0.888728 0.452440 11.00000 0.05847 0.05116 = 0.04676 -0.01900 -0.00115 -0.00979 AFIX 137 H41J 2 -0.026434 0.907403 0.442260 11.00000 -1.50000 H41K 2 0.067620 0.889879 0.484397 11.00000 -1.50000 H41L 2 0.063159 0.842058 0.451649 11.00000 -1.50000 AFIX 0 O2C 3 -0.532261 0.565521 0.439107 11.00000 0.05690 0.03148 = 0.05077 -0.01036 0.00344 -0.00933 C42C 1 -0.428426 0.584900 0.461544 11.00000 0.07425 0.03999 = 0.04939 -0.01269 -0.00496 -0.01316 AFIX 137 H42J 2 -0.343323 0.580365 0.445066 11.00000 -1.50000 H42K 2 -0.430909 0.555879 0.493995 11.00000 -1.50000 H42L 2 -0.439187 0.631868 0.461098 11.00000 -1.50000 HKLF 4 REM TY15 in P-1 REM R1 = 0.0752 for 12842 Fo > 4sig(Fo) and 0.1079 for all 18813 data REM 1643 parameters refined using 98 restraints END WGHT 0.0938 6.2122 REM Highest difference peak 0.307, deepest hole -0.332, 1-sigma level 0.066 Q1 1 0.0819 0.6589 0.3570 11.00000 0.05 0.31 Q2 1 0.5488 0.0717 0.3359 11.00000 0.05 0.28 Q3 1 0.8621 0.2268 0.1850 11.00000 0.05 0.28 Q4 1 -0.5792 0.5345 0.4749 11.00000 0.05 0.27 Q5 1 0.0767 0.6343 0.4077 11.00000 0.05 0.26 Q6 1 -0.3320 0.7601 0.3463 11.00000 0.05 0.25 Q7 1 0.1856 0.7770 0.2338 11.00000 0.05 0.25 Q8 1 0.1148 0.9779 0.1704 11.00000 0.05 0.25 Q9 1 0.1575 0.7217 0.2759 11.00000 0.05 0.25 Q10 1 -0.3725 0.6433 0.0585 11.00000 0.05 0.25 ; #===END