Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 207 loop_ _publ_author_name 'Hattori, Tetsutaro' 'Ichihara, Naoki' 'Koshiishi, Eiji' 'Miyano, Sotaro' _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_requested_journal ; J. Chem. Soc., Perkin Trans. 1 ; _publ_contact_author 'Tetsutaro Hattori' _publ_contact_author_address ; Tetsutaro Hattori Department of Biochemistry and Engineering, Graduate School of Engineering, Tohoku University, Aramaki-Aoba 07, Aoba-ku, Sendai 980-8579, Japan ; _publ_contact_author_email 'HATTORI@ORGSYNTH.CHE.TOHOKU.AC.JP' _publ_section_title ; 2,2-Dimethyl-7-mesitylindan-1-ol: a novel alcohol which serves both as a chiral auxiliary and a protective group for carboxy function ; data_indanyl_ester_(Sa,S)-12 _database_code_CSD 172909 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Oct 12 12:04:10 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 590.76 _chemical_formula_analytical ? _chemical_formula_sum 'C42 H38 O3 ' _chemical_formula_moiety 'C42 H38 O3 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 15.260(2) _cell_length_b 16.228(2) _cell_length_c 13.263(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3284.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 295.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.195 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1256.00 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.01 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -3 -1 -2 3 -1 -2 1 -2 _diffrn_reflns_number 4224 _reflns_number_total 4223 _reflns_number_observed 3274 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 190.85 _diffrn_reflns_av_sigmaI/netI 0.034 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06525 _diffrn_orient_matrix_UB_12 -0.00227 _diffrn_orient_matrix_UB_13 -0.00635 _diffrn_orient_matrix_UB_21 -0.00562 _diffrn_orient_matrix_UB_22 0.04337 _diffrn_orient_matrix_UB_23 0.05317 _diffrn_orient_matrix_UB_31 0.00218 _diffrn_orient_matrix_UB_32 0.04372 _diffrn_orient_matrix_UB_33 -0.05308 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 168 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 152 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 12 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags O1 -1.06587(9) -0.06728(9) -0.5008(1) 0.0378(4) Uani d . 1.00 . O2 -1.2104(1) -0.0783(1) -0.5293(1) 0.0603(6) Uani d . 1.00 . O3 -1.0739(1) -0.2660(1) -0.6957(2) 0.0661(6) Uani d . 1.00 . C1 -1.0798(2) -0.0597(1) -0.3915(2) 0.0374(6) Uani d . 1.00 . C2 -1.0629(2) -0.1421(1) -0.3365(2) 0.0449(6) Uani d . 1.00 . C3 -0.9630(2) -0.1419(2) -0.3190(2) 0.0567(8) Uani d . 1.00 . C4 -0.9393(2) -0.0519(2) -0.3169(2) 0.0481(7) Uani d . 1.00 . C5 -1.0071(1) -0.0044(1) -0.3551(2) 0.0378(6) Uani d . 1.00 . C6 -1.0040(2) 0.0810(1) -0.3577(2) 0.0426(6) Uani d . 1.00 . C7 -0.9266(2) 0.1179(2) -0.3243(2) 0.0586(8) Uani d . 1.00 . C8 -0.8578(2) 0.0703(2) -0.2881(2) 0.0698(10) Uani d . 1.00 . C9 -0.8634(2) -0.0138(2) -0.2825(2) 0.0643(9) Uani d . 1.00 . C10 -1.0941(2) -0.2177(1) -0.3943(2) 0.0602(8) Uani d . 1.00 . C11 -1.1122(2) -0.1365(2) -0.2358(2) 0.0618(8) Uani d . 1.00 . C12 -1.0828(2) 0.1302(1) -0.3863(2) 0.0410(6) Uani d . 1.00 . C13 -1.1004(2) 0.1518(1) -0.4862(2) 0.0463(7) Uani d . 1.00 . C14 -1.1788(2) 0.1916(2) -0.5091(2) 0.0565(8) Uani d . 1.00 . C15 -1.2396(2) 0.2109(2) -0.4352(2) 0.0605(8) Uani d . 1.00 . C16 -1.2196(2) 0.1917(2) -0.3361(2) 0.0569(8) Uani d . 1.00 . C17 -1.1426(2) 0.1517(1) -0.3104(2) 0.0477(7) Uani d . 1.00 . C18 -1.1246(2) 0.1308(2) -0.2014(2) 0.0611(8) Uani d . 1.00 . C19 -1.3273(2) 0.2502(2) -0.4607(3) 0.089(1) Uani d . 1.00 . C20 -1.0359(2) 0.1349(2) -0.5695(2) 0.0580(8) Uani d . 1.00 . C21 -1.1366(1) -0.0727(1) -0.5599(2) 0.0398(6) Uani d . 1.00 . C22 -1.0410(1) -0.1017(1) -0.7134(2) 0.0382(6) Uani d . 1.00 . C23 -1.1134(1) -0.0656(1) -0.6693(2) 0.0364(6) Uani d . 1.00 . C24 -1.1716(2) -0.0163(1) -0.7267(2) 0.0454(7) Uani d . 1.00 . C25 -1.1563(2) -0.0010(2) -0.8258(2) 0.0495(7) Uani d . 1.00 . C26 -1.0819(2) -0.0347(1) -0.8738(2) 0.0465(7) Uani d . 1.00 . C27 -1.0242(2) -0.0863(1) -0.8181(2) 0.0427(6) Uani d . 1.00 . C28 -0.9503(2) -0.1200(2) -0.8679(2) 0.0582(8) Uani d . 1.00 . C29 -0.9337(2) -0.1009(2) -0.9673(2) 0.0732(10) Uani d . 1.00 . C30 -0.9904(2) -0.0484(2) -1.0207(2) 0.0731(10) Uani d . 1.00 . C31 -1.0619(2) -0.0172(2) -0.9767(2) 0.0608(8) Uani d . 1.00 . C32 -0.9794(2) -0.1574(1) -0.6584(2) 0.0394(6) Uani d . 1.00 . C33 -0.9967(2) -0.2404(1) -0.6531(2) 0.0463(7) Uani d . 1.00 . C34 -0.9369(2) -0.2949(1) -0.6057(2) 0.0582(8) Uani d . 1.00 . C35 -0.8627(2) -0.2654(2) -0.5628(2) 0.0590(8) Uani d . 1.00 . C36 -0.8424(2) -0.1811(2) -0.5645(2) 0.0499(7) Uani d . 1.00 . C37 -0.9011(2) -0.1266(1) -0.6148(2) 0.0430(6) Uani d . 1.00 . C38 -0.8789(2) -0.0417(2) -0.6176(2) 0.0500(7) Uani d . 1.00 . C39 -0.8051(2) -0.0127(2) -0.5714(2) 0.0635(9) Uani d . 1.00 . C40 -0.7486(2) -0.0669(2) -0.5198(3) 0.0716(10) Uani d . 1.00 . C41 -0.7669(2) -0.1483(2) -0.5172(2) 0.0639(9) Uani d . 1.00 . C42 -1.0949(2) -0.3512(2) -0.6921(3) 0.0733(10) Uani d . 1.00 . H1 -1.1394 -0.0374 -0.3792 0.0349 Uiso calc . 1.00 . H2 -0.9369 -0.1694 -0.3759 0.0537 Uiso calc . 1.00 . H3 -0.9497 -0.1711 -0.2557 0.0606 Uiso calc . 1.00 . H4 -0.9270 0.1841 -0.3261 0.0892 Uiso calc . 1.00 . H5 -0.8079 0.0966 -0.2638 0.1020 Uiso calc . 1.00 . H6 -0.8169 -0.0477 -0.2522 0.0782 Uiso calc . 1.00 . H7 -1.0604 -0.2218 -0.4570 0.0823 Uiso calc . 1.00 . H8 -1.1563 -0.2157 -0.4055 0.0961 Uiso calc . 1.00 . H9 -1.0754 -0.2688 -0.3580 0.0782 Uiso calc . 1.00 . H10 -1.0928 -0.1821 -0.1891 0.0718 Uiso calc . 1.00 . H11 -1.1753 -0.1423 -0.2423 0.1075 Uiso calc . 1.00 . H12 -1.0943 -0.0888 -0.1968 0.0666 Uiso calc . 1.00 . H13 -1.1932 0.2056 -0.5827 0.0684 Uiso calc . 1.00 . H14 -1.2616 0.2075 -0.2821 0.0755 Uiso calc . 1.00 . H15 -0.9896 0.0922 -0.5504 0.1079 Uiso calc . 1.00 . H16 -1.0569 0.1107 -0.6252 0.1180 Uiso calc . 1.00 . H17 -1.0120 0.1815 -0.5920 0.0896 Uiso calc . 1.00 . H18 -1.3243 0.2835 -0.5223 0.1301 Uiso calc . 1.00 . H19 -1.3712 0.2108 -0.4953 0.1450 Uiso calc . 1.00 . H20 -1.3507 0.2847 -0.4041 0.1862 Uiso calc . 1.00 . H21 -1.1172 0.0750 -0.1892 0.1169 Uiso calc . 1.00 . H22 -1.0695 0.1630 -0.1750 0.1164 Uiso calc . 1.00 . H23 -1.1675 0.1435 -0.1610 0.0995 Uiso calc . 1.00 . H24 -1.2232 0.0082 -0.6901 0.0478 Uiso calc . 1.00 . H25 -1.1970 0.0342 -0.8676 0.0537 Uiso calc . 1.00 . H26 -1.1012 0.0169 -1.0154 0.0706 Uiso calc . 1.00 . H27 -0.9756 -0.0348 -1.0969 0.1010 Uiso calc . 1.00 . H28 -0.8834 -0.1291 -1.0025 0.0826 Uiso calc . 1.00 . H29 -0.9094 -0.1569 -0.8322 0.0545 Uiso calc . 1.00 . H30 -0.9517 -0.3522 -0.6008 0.0844 Uiso calc . 1.00 . H31 -0.8213 -0.3028 -0.5238 0.0599 Uiso calc . 1.00 . H32 -0.7248 -0.1870 -0.4787 0.0797 Uiso calc . 1.00 . H33 -0.6846 -0.0354 -0.4891 0.0776 Uiso calc . 1.00 . H34 -0.7910 0.0485 -0.5712 0.0562 Uiso calc . 1.00 . H35 -0.9200 -0.0061 -0.6548 0.0554 Uiso calc . 1.00 . H36 -1.1555 -0.3568 -0.7193 0.0702 Uiso calc . 1.00 . H37 -1.0936 -0.3715 -0.6241 0.0874 Uiso calc . 1.00 . H38 -1.0490 -0.3829 -0.7318 0.0819 Uiso calc . 1.00 . 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) 0.0382(8) 0.0453(8) 0.0299(7) -0.0005(7) -0.0022(7) -0.0006(7) O(2) 0.0378(9) 0.095(1) 0.048(1) -0.0096(10) 0.0005(8) -0.003(1) O(3) 0.073(1) 0.0427(10) 0.082(1) -0.0081(10) -0.015(1) 0.0008(10) C(1) 0.042(1) 0.039(1) 0.031(1) -0.001(1) 0.0009(10) -0.0017(9) C(2) 0.062(2) 0.038(1) 0.034(1) 0.000(1) -0.003(1) 0.001(1) C(3) 0.068(2) 0.053(2) 0.049(1) 0.016(1) -0.008(1) 0.002(1) C(4) 0.046(1) 0.061(2) 0.037(1) 0.006(1) -0.005(1) -0.004(1) C(5) 0.040(1) 0.043(1) 0.030(1) -0.002(1) -0.0007(10) -0.0033(9) C(6) 0.047(1) 0.045(1) 0.036(1) -0.006(1) 0.005(1) -0.005(1) C(7) 0.061(2) 0.059(2) 0.056(2) -0.017(1) -0.002(1) -0.010(1) C(8) 0.052(2) 0.089(2) 0.068(2) -0.018(2) -0.012(1) -0.016(2) C(9) 0.050(2) 0.083(2) 0.060(2) 0.005(2) -0.012(1) -0.005(2) C(10) 0.093(2) 0.036(1) 0.052(1) -0.004(1) -0.004(2) 0.001(1) C(11) 0.092(2) 0.053(2) 0.041(1) -0.001(2) 0.011(1) 0.007(1) C(12) 0.050(1) 0.031(1) 0.042(1) -0.006(1) 0.004(1) -0.0021(10) C(13) 0.057(1) 0.035(1) 0.047(1) -0.004(1) 0.009(1) 0.000(1) C(14) 0.070(2) 0.047(1) 0.053(2) 0.003(1) 0.002(1) 0.008(1) C(15) 0.062(2) 0.043(1) 0.077(2) 0.007(1) 0.005(2) 0.007(1) C(16) 0.062(2) 0.047(1) 0.061(2) 0.005(1) 0.018(1) -0.001(1) C(17) 0.059(1) 0.038(1) 0.047(1) -0.004(1) 0.010(1) -0.003(1) C(18) 0.071(2) 0.071(2) 0.041(1) -0.002(2) 0.011(1) -0.002(1) C(19) 0.081(2) 0.087(2) 0.101(3) 0.032(2) -0.005(2) 0.014(2) C(20) 0.072(2) 0.057(2) 0.044(1) -0.002(1) 0.014(1) 0.002(1) C(21) 0.041(1) 0.038(1) 0.040(1) -0.002(1) -0.005(1) -0.001(1) C(22) 0.046(1) 0.035(1) 0.034(1) -0.0014(10) -0.0048(10) 0.0005(9) C(23) 0.041(1) 0.035(1) 0.033(1) -0.0017(10) -0.0064(9) 0.0001(9) C(24) 0.042(1) 0.045(1) 0.049(1) 0.003(1) -0.008(1) 0.004(1) C(25) 0.054(1) 0.049(1) 0.046(1) -0.001(1) -0.015(1) 0.011(1) C(26) 0.063(2) 0.043(1) 0.034(1) -0.010(1) -0.010(1) 0.002(1) C(27) 0.053(1) 0.041(1) 0.034(1) -0.004(1) -0.003(1) -0.0013(10) C(28) 0.072(2) 0.059(2) 0.043(1) 0.010(1) 0.006(1) -0.001(1) C(29) 0.088(2) 0.085(2) 0.047(2) 0.006(2) 0.018(2) -0.005(2) C(30) 0.100(2) 0.083(2) 0.035(1) -0.011(2) 0.005(2) 0.002(1) C(31) 0.081(2) 0.063(2) 0.038(1) -0.009(2) -0.013(1) 0.009(1) C(32) 0.047(1) 0.038(1) 0.033(1) 0.009(1) 0.0017(10) 0.0004(9) C(33) 0.058(1) 0.038(1) 0.043(1) 0.006(1) 0.002(1) 0.000(1) C(34) 0.074(2) 0.038(1) 0.063(2) 0.012(1) 0.004(2) 0.006(1) C(35) 0.066(2) 0.055(2) 0.056(2) 0.026(1) -0.002(2) 0.007(1) C(36) 0.051(1) 0.053(1) 0.046(1) 0.017(1) 0.001(1) 0.000(1) C(37) 0.044(1) 0.047(1) 0.038(1) 0.012(1) 0.001(1) -0.002(1) C(38) 0.047(1) 0.047(1) 0.056(2) 0.006(1) 0.001(1) 0.002(1) C(39) 0.054(2) 0.057(2) 0.080(2) -0.003(1) -0.004(2) -0.010(2) C(40) 0.049(2) 0.085(2) 0.081(2) 0.004(2) -0.013(2) -0.017(2) C(41) 0.051(2) 0.080(2) 0.061(2) 0.024(2) -0.012(1) -0.007(2) C(42) 0.085(2) 0.051(2) 0.084(2) -0.016(2) 0.016(2) -0.002(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0054(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3274 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0329 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0291 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.677 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.10 _refine_diff_density_max 0.11 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) C(1) 1.471(2) 1_555 1_555 yes O(1) C(21) 1.337(3) 1_555 1_555 yes O(2) C(21) 1.201(3) 1_555 1_555 yes O(3) C(33) 1.370(3) 1_555 1_555 yes O(3) C(42) 1.421(3) 1_555 1_555 yes C(1) C(2) 1.546(3) 1_555 1_555 yes C(1) C(5) 1.506(3) 1_555 1_555 yes C(1) H(1) 0.993 1_555 1_555 no C(2) C(3) 1.542(4) 1_555 1_555 yes C(2) C(10) 1.522(3) 1_555 1_555 yes C(2) C(11) 1.536(3) 1_555 1_555 yes C(3) C(4) 1.504(4) 1_555 1_555 yes C(3) H(2) 0.964 1_555 1_555 no C(3) H(3) 0.985 1_555 1_555 no C(4) C(5) 1.386(3) 1_555 1_555 yes C(4) C(9) 1.390(4) 1_555 1_555 yes C(5) C(6) 1.388(3) 1_555 1_555 yes C(6) C(7) 1.397(3) 1_555 1_555 yes C(6) C(12) 1.491(3) 1_555 1_555 yes C(7) C(8) 1.390(4) 1_555 1_555 yes C(7) H(4) 1.074 1_555 1_555 no C(8) C(9) 1.369(4) 1_555 1_555 yes C(8) H(5) 0.931 1_555 1_555 no C(9) H(6) 0.984 1_555 1_555 no C(10) H(7) 0.981 1_555 1_555 no C(10) H(8) 0.960 1_555 1_555 no C(10) H(9) 1.001 1_555 1_555 no C(11) H(10) 1.009 1_555 1_555 no C(11) H(11) 0.972 1_555 1_555 no C(11) H(12) 0.970 1_555 1_555 no C(12) C(13) 1.397(3) 1_555 1_555 yes C(12) C(17) 1.403(3) 1_555 1_555 yes C(13) C(14) 1.392(4) 1_555 1_555 yes C(13) C(20) 1.505(3) 1_555 1_555 yes C(14) C(15) 1.387(4) 1_555 1_555 yes C(14) H(13) 1.026 1_555 1_555 no C(15) C(16) 1.384(4) 1_555 1_555 yes C(15) C(19) 1.520(4) 1_555 1_555 yes C(16) C(17) 1.385(4) 1_555 1_555 yes C(16) H(14) 0.995 1_555 1_555 no C(17) C(18) 1.510(4) 1_555 1_555 yes C(18) H(21) 0.926 1_555 1_555 no C(18) H(22) 1.050 1_555 1_555 no C(18) H(23) 0.871 1_555 1_555 no C(19) H(18) 0.980 1_555 1_555 no C(19) H(19) 1.033 1_555 1_555 no C(19) H(20) 1.003 1_555 1_555 no C(20) H(15) 1.022 1_555 1_555 no C(20) H(16) 0.896 1_555 1_555 no C(20) H(17) 0.891 1_555 1_555 no C(21) C(23) 1.499(3) 1_555 1_555 yes C(22) C(23) 1.380(3) 1_555 1_555 yes C(22) C(27) 1.434(3) 1_555 1_555 yes C(22) C(32) 1.494(3) 1_555 1_555 yes C(23) C(24) 1.417(3) 1_555 1_555 yes C(24) C(25) 1.358(3) 1_555 1_555 yes C(24) H(24) 1.007 1_555 1_555 no C(25) C(26) 1.411(4) 1_555 1_555 yes C(25) H(25) 1.010 1_555 1_555 no C(26) C(27) 1.421(3) 1_555 1_555 yes C(26) C(31) 1.427(3) 1_555 1_555 yes C(27) C(28) 1.417(3) 1_555 1_555 yes C(28) C(29) 1.377(4) 1_555 1_555 yes C(28) H(29) 0.987 1_555 1_555 no C(29) C(30) 1.406(4) 1_555 1_555 yes C(29) H(28) 1.009 1_555 1_555 no C(30) C(31) 1.337(4) 1_555 1_555 yes C(30) H(27) 1.059 1_555 1_555 no C(31) H(26) 0.964 1_555 1_555 no C(32) C(33) 1.375(3) 1_555 1_555 yes C(32) C(37) 1.420(3) 1_555 1_555 yes C(33) C(34) 1.418(3) 1_555 1_555 yes C(34) C(35) 1.353(4) 1_555 1_555 yes C(34) H(30) 0.960 1_555 1_555 no C(35) C(36) 1.403(4) 1_555 1_555 yes C(35) H(31) 1.018 1_555 1_555 no C(36) C(37) 1.425(3) 1_555 1_555 yes C(36) C(41) 1.415(4) 1_555 1_555 yes C(37) C(38) 1.418(3) 1_555 1_555 yes C(38) C(39) 1.366(4) 1_555 1_555 yes C(38) H(35) 0.986 1_555 1_555 no C(39) C(40) 1.409(4) 1_555 1_555 yes C(39) H(34) 1.015 1_555 1_555 no C(40) C(41) 1.351(4) 1_555 1_555 yes C(40) H(33) 1.175 1_555 1_555 no C(41) H(32) 1.034 1_555 1_555 no C(42) H(36) 0.996 1_555 1_555 no C(42) H(37) 0.960 1_555 1_555 no C(42) H(38) 1.016 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) O(1) C(21) 117.8(2) 1_555 1_555 1_555 yes C(33) O(3) C(42) 118.4(2) 1_555 1_555 1_555 yes O(1) C(1) C(2) 111.7(2) 1_555 1_555 1_555 yes O(1) C(1) C(5) 105.0(2) 1_555 1_555 1_555 yes O(1) C(1) H(1) 109.0(2) 1_555 1_555 1_555 no C(2) C(1) C(5) 104.0(2) 1_555 1_555 1_555 yes C(2) C(1) H(1) 113.0(2) 1_555 1_555 1_555 no C(5) C(1) H(1) 113.9(2) 1_555 1_555 1_555 no C(1) C(2) C(3) 103.5(2) 1_555 1_555 1_555 yes C(1) C(2) C(10) 114.0(2) 1_555 1_555 1_555 yes C(1) C(2) C(11) 106.1(2) 1_555 1_555 1_555 yes C(3) C(2) C(10) 112.8(2) 1_555 1_555 1_555 yes C(3) C(2) C(11) 110.7(2) 1_555 1_555 1_555 yes C(10) C(2) C(11) 109.5(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 104.1(2) 1_555 1_555 1_555 yes C(2) C(3) H(2) 106.9(2) 1_555 1_555 1_555 no C(2) C(3) H(3) 109.3(2) 1_555 1_555 1_555 no C(4) C(3) H(2) 111.4(3) 1_555 1_555 1_555 no C(4) C(3) H(3) 113.7(2) 1_555 1_555 1_555 no H(2) C(3) H(3) 111.0(3) 1_555 1_555 1_555 no C(3) C(4) C(5) 110.7(2) 1_555 1_555 1_555 yes C(3) C(4) C(9) 129.7(2) 1_555 1_555 1_555 yes C(5) C(4) C(9) 119.6(2) 1_555 1_555 1_555 yes C(1) C(5) C(4) 109.6(2) 1_555 1_555 1_555 yes C(1) C(5) C(6) 127.7(2) 1_555 1_555 1_555 yes C(4) C(5) C(6) 122.7(2) 1_555 1_555 1_555 yes C(5) C(6) C(7) 116.6(2) 1_555 1_555 1_555 yes C(5) C(6) C(12) 120.9(2) 1_555 1_555 1_555 yes C(7) C(6) C(12) 122.2(2) 1_555 1_555 1_555 yes C(6) C(7) C(8) 120.7(2) 1_555 1_555 1_555 yes C(6) C(7) H(4) 114.6(3) 1_555 1_555 1_555 no C(8) C(7) H(4) 124.6(3) 1_555 1_555 1_555 no C(7) C(8) C(9) 121.7(3) 1_555 1_555 1_555 yes C(7) C(8) H(5) 118.8(3) 1_555 1_555 1_555 no C(9) C(8) H(5) 119.3(3) 1_555 1_555 1_555 no C(4) C(9) C(8) 118.5(3) 1_555 1_555 1_555 yes C(4) C(9) H(6) 119.1(3) 1_555 1_555 1_555 no C(8) C(9) H(6) 122.3(3) 1_555 1_555 1_555 no C(2) C(10) H(7) 108.5(2) 1_555 1_555 1_555 no C(2) C(10) H(8) 111.1(2) 1_555 1_555 1_555 no C(2) C(10) H(9) 109.6(2) 1_555 1_555 1_555 no H(7) C(10) H(8) 112.9(3) 1_555 1_555 1_555 no H(7) C(10) H(9) 101.6(3) 1_555 1_555 1_555 no H(8) C(10) H(9) 112.7(3) 1_555 1_555 1_555 no C(2) C(11) H(10) 110.2(2) 1_555 1_555 1_555 no C(2) C(11) H(11) 113.7(2) 1_555 1_555 1_555 no C(2) C(11) H(12) 111.9(2) 1_555 1_555 1_555 no H(10) C(11) H(11) 105.9(2) 1_555 1_555 1_555 no H(10) C(11) H(12) 100.1(2) 1_555 1_555 1_555 no H(11) C(11) H(12) 113.9(3) 1_555 1_555 1_555 no C(6) C(12) C(13) 122.0(2) 1_555 1_555 1_555 yes C(6) C(12) C(17) 118.4(2) 1_555 1_555 1_555 yes C(13) C(12) C(17) 119.6(2) 1_555 1_555 1_555 yes C(12) C(13) C(14) 119.2(2) 1_555 1_555 1_555 yes C(12) C(13) C(20) 121.7(2) 1_555 1_555 1_555 yes C(14) C(13) C(20) 119.1(2) 1_555 1_555 1_555 yes C(13) C(14) C(15) 121.7(2) 1_555 1_555 1_555 yes C(13) C(14) H(13) 119.6(3) 1_555 1_555 1_555 no C(15) C(14) H(13) 118.7(3) 1_555 1_555 1_555 no C(14) C(15) C(16) 118.2(3) 1_555 1_555 1_555 yes C(14) C(15) C(19) 121.8(3) 1_555 1_555 1_555 yes C(16) C(15) C(19) 120.0(3) 1_555 1_555 1_555 yes C(15) C(16) C(17) 121.8(2) 1_555 1_555 1_555 yes C(15) C(16) H(14) 118.9(3) 1_555 1_555 1_555 no C(17) C(16) H(14) 119.3(3) 1_555 1_555 1_555 no C(12) C(17) C(16) 119.4(2) 1_555 1_555 1_555 yes C(12) C(17) C(18) 120.9(2) 1_555 1_555 1_555 yes C(16) C(17) C(18) 119.7(2) 1_555 1_555 1_555 yes C(17) C(18) H(21) 114.1(2) 1_555 1_555 1_555 no C(17) C(18) H(22) 110.7(2) 1_555 1_555 1_555 no C(17) C(18) H(23) 113.6(3) 1_555 1_555 1_555 no H(21) C(18) H(22) 109.2(3) 1_555 1_555 1_555 no H(21) C(18) H(23) 102.4(3) 1_555 1_555 1_555 no H(22) C(18) H(23) 106.2(3) 1_555 1_555 1_555 no C(15) C(19) H(18) 112.1(3) 1_555 1_555 1_555 no C(15) C(19) H(19) 114.2(3) 1_555 1_555 1_555 no C(15) C(19) H(20) 112.4(3) 1_555 1_555 1_555 no H(18) C(19) H(19) 90.1(3) 1_555 1_555 1_555 no H(18) C(19) H(20) 109.4(3) 1_555 1_555 1_555 no H(19) C(19) H(20) 116.5(4) 1_555 1_555 1_555 no C(13) C(20) H(15) 113.2(2) 1_555 1_555 1_555 no C(13) C(20) H(16) 116.9(3) 1_555 1_555 1_555 no C(13) C(20) H(17) 111.1(2) 1_555 1_555 1_555 no H(15) C(20) H(16) 98.9(2) 1_555 1_555 1_555 no H(15) C(20) H(17) 112.0(3) 1_555 1_555 1_555 no H(16) C(20) H(17) 104.0(3) 1_555 1_555 1_555 no O(1) C(21) O(2) 124.4(2) 1_555 1_555 1_555 yes O(1) C(21) C(23) 111.8(2) 1_555 1_555 1_555 yes O(2) C(21) C(23) 123.7(2) 1_555 1_555 1_555 yes C(23) C(22) C(27) 118.6(2) 1_555 1_555 1_555 yes C(23) C(22) C(32) 123.6(2) 1_555 1_555 1_555 yes C(27) C(22) C(32) 117.7(2) 1_555 1_555 1_555 yes C(21) C(23) C(22) 124.6(2) 1_555 1_555 1_555 yes C(21) C(23) C(24) 114.5(2) 1_555 1_555 1_555 yes C(22) C(23) C(24) 120.9(2) 1_555 1_555 1_555 yes C(23) C(24) C(25) 121.0(2) 1_555 1_555 1_555 yes C(23) C(24) H(24) 117.0(2) 1_555 1_555 1_555 no C(25) C(24) H(24) 121.9(2) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.2(2) 1_555 1_555 1_555 yes C(24) C(25) H(25) 122.0(3) 1_555 1_555 1_555 no C(26) C(25) H(25) 117.8(2) 1_555 1_555 1_555 no C(25) C(26) C(27) 119.5(2) 1_555 1_555 1_555 yes C(25) C(26) C(31) 121.7(2) 1_555 1_555 1_555 yes C(27) C(26) C(31) 118.8(3) 1_555 1_555 1_555 yes C(22) C(27) C(26) 119.7(2) 1_555 1_555 1_555 yes C(22) C(27) C(28) 121.8(2) 1_555 1_555 1_555 yes C(26) C(27) C(28) 118.5(2) 1_555 1_555 1_555 yes C(27) C(28) C(29) 120.4(3) 1_555 1_555 1_555 yes C(27) C(28) H(29) 120.9(2) 1_555 1_555 1_555 no C(29) C(28) H(29) 118.6(3) 1_555 1_555 1_555 no C(28) C(29) C(30) 120.3(3) 1_555 1_555 1_555 yes C(28) C(29) H(28) 118.8(3) 1_555 1_555 1_555 no C(30) C(29) H(28) 120.7(3) 1_555 1_555 1_555 no C(29) C(30) C(31) 120.8(3) 1_555 1_555 1_555 yes C(29) C(30) H(27) 118.4(3) 1_555 1_555 1_555 no C(31) C(30) H(27) 120.8(3) 1_555 1_555 1_555 no C(26) C(31) C(30) 121.1(3) 1_555 1_555 1_555 yes C(26) C(31) H(26) 119.4(3) 1_555 1_555 1_555 no C(30) C(31) H(26) 119.5(3) 1_555 1_555 1_555 no C(22) C(32) C(33) 119.8(2) 1_555 1_555 1_555 yes C(22) C(32) C(37) 121.0(2) 1_555 1_555 1_555 yes C(33) C(32) C(37) 119.1(2) 1_555 1_555 1_555 yes O(3) C(33) C(32) 116.2(2) 1_555 1_555 1_555 yes O(3) C(33) C(34) 123.2(2) 1_555 1_555 1_555 yes C(32) C(33) C(34) 120.6(2) 1_555 1_555 1_555 yes C(33) C(34) C(35) 120.3(2) 1_555 1_555 1_555 yes C(33) C(34) H(30) 118.8(3) 1_555 1_555 1_555 no C(35) C(34) H(30) 120.7(3) 1_555 1_555 1_555 no C(34) C(35) C(36) 121.5(2) 1_555 1_555 1_555 yes C(34) C(35) H(31) 121.5(3) 1_555 1_555 1_555 no C(36) C(35) H(31) 116.9(3) 1_555 1_555 1_555 no C(35) C(36) C(37) 118.3(2) 1_555 1_555 1_555 yes C(35) C(36) C(41) 122.7(2) 1_555 1_555 1_555 yes C(37) C(36) C(41) 119.0(2) 1_555 1_555 1_555 yes C(32) C(37) C(36) 120.1(2) 1_555 1_555 1_555 yes C(32) C(37) C(38) 122.2(2) 1_555 1_555 1_555 yes C(36) C(37) C(38) 117.7(2) 1_555 1_555 1_555 yes C(37) C(38) C(39) 121.4(2) 1_555 1_555 1_555 yes C(37) C(38) H(35) 115.5(2) 1_555 1_555 1_555 no C(39) C(38) H(35) 123.1(3) 1_555 1_555 1_555 no C(38) C(39) C(40) 120.5(3) 1_555 1_555 1_555 yes C(38) C(39) H(34) 120.8(3) 1_555 1_555 1_555 no C(40) C(39) H(34) 118.7(3) 1_555 1_555 1_555 no C(39) C(40) C(41) 119.7(3) 1_555 1_555 1_555 yes C(39) C(40) H(33) 113.9(3) 1_555 1_555 1_555 no C(41) C(40) H(33) 126.1(3) 1_555 1_555 1_555 no C(36) C(41) C(40) 121.7(3) 1_555 1_555 1_555 yes C(36) C(41) H(32) 119.8(3) 1_555 1_555 1_555 no C(40) C(41) H(32) 118.5(3) 1_555 1_555 1_555 no O(3) C(42) H(36) 106.6(3) 1_555 1_555 1_555 no O(3) C(42) H(37) 111.1(3) 1_555 1_555 1_555 no O(3) C(42) H(38) 108.6(3) 1_555 1_555 1_555 no H(36) C(42) H(37) 109.2(3) 1_555 1_555 1_555 no H(36) C(42) H(38) 114.0(3) 1_555 1_555 1_555 no H(37) C(42) H(38) 107.5(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(2) C(18) 3.503(3) 1_555 2_254 ? C(16) C(24) 3.600(4) 1_555 2_255 ? #------------------------------------------------------------------------------