# Copyright The Royal Society of Chemistry, 1999 # CCDC Number :182/1211 data_s92 _audit_creation_method SHELXL-93 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H36 In P' _chemical_formula_weight 398.26 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1147(10) _cell_length_b 10.897(2) _cell_length_c 11.4273(10) _cell_angle_alpha 74.940(9) _cell_angle_beta 88.665(10) _cell_angle_gamma 81.840(10) _cell_volume 965.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _exptl_absorpt_coefficient_mu 1.298 _exptl_absorpt_correction_type Diffabs _exptl_absorpt_correction_T_min 0.959 _exptl_absorpt_correction_T_max 1.019 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CAD4 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4217 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 28.44 _reflns_number_total 4217 _reflns_number_gt 3950 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'WinGX' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0256P)^2^+0.5934P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4217 _refine_ls_number_parameters 193 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0229 _refine_ls_R_factor_gt 0.0199 _refine_ls_wR_factor_ref 0.0559 _refine_ls_wR_factor_gt 0.0513 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _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 In1 In 0.306351(15) 0.451772(12) 0.274900(11) 0.02104(5) Uani 1 1 d . . . H01 H 0.192(3) 0.3209(19) 0.3432(19) 0.014(5) Uiso 1 1 d . . . H02 H 0.321(4) 0.565(3) 0.340(3) 0.061(9) Uiso 1 1 d . . . H03 H 0.281(4) 0.495(3) 0.129(3) 0.060(9) Uiso 1 1 d . . . P1 P 0.62109(5) 0.34358(4) 0.30583(4) 0.01410(9) Uani 1 1 d . . . C1 C 0.6821(2) 0.22567(16) 0.21470(15) 0.0163(3) Uani 1 1 d . . . H1 H 0.6817 0.1404 0.2702 0.020 Uiso 1 1 calc R . . C2 C 0.5499(2) 0.23890(19) 0.11639(18) 0.0247(4) Uani 1 1 d . . . H2A H 0.4421 0.2310 0.1538 0.030 Uiso 1 1 calc R . . H2B H 0.5433 0.3233 0.0603 0.030 Uiso 1 1 calc R . . C3 C 0.5917(3) 0.1361(2) 0.04680(19) 0.0306(4) Uani 1 1 d . . . H3A H 0.5852 0.0523 0.1012 0.037 Uiso 1 1 calc R . . H3B H 0.5102 0.1505 -0.0178 0.037 Uiso 1 1 calc R . . C4 C 0.7643(3) 0.1379(2) -0.00688(18) 0.0312(5) Uani 1 1 d . . . H4A H 0.7679 0.2182 -0.0677 0.037 Uiso 1 1 calc R . . H4B H 0.7890 0.0685 -0.0460 0.037 Uiso 1 1 calc R . . C5 C 0.8946(3) 0.12294(18) 0.09156(18) 0.0253(4) Uani 1 1 d . . . H5A H 1.0033 0.1280 0.0550 0.030 Uiso 1 1 calc R . . H5B H 0.8978 0.0391 0.1481 0.030 Uiso 1 1 calc R . . C6 C 0.8568(2) 0.22677(17) 0.16042(17) 0.0204(4) Uani 1 1 d . . . H6A H 0.8641 0.3103 0.1056 0.024 Uiso 1 1 calc R . . H6B H 0.9388 0.2119 0.2248 0.024 Uiso 1 1 calc R . . C7 C 0.6716(2) 0.25565(16) 0.46477(15) 0.0163(3) Uani 1 1 d . . . H7 H 0.6571 0.3194 0.5123 0.020 Uiso 1 1 calc R . . C8 C 0.5469(2) 0.16125(19) 0.51346(17) 0.0235(4) Uani 1 1 d . . . H8A H 0.4347 0.2075 0.5047 0.028 Uiso 1 1 calc R . . H8B H 0.5538 0.0984 0.4664 0.028 Uiso 1 1 calc R . . C9 C 0.5834(3) 0.0926(2) 0.64717(17) 0.0277(4) Uani 1 1 d . . . H9A H 0.5661 0.1548 0.6950 0.033 Uiso 1 1 calc R . . H9B H 0.5065 0.0309 0.6749 0.033 Uiso 1 1 calc R . . C10 C 0.7608(3) 0.02364(19) 0.66650(18) 0.0290(4) Uani 1 1 d . . . H10A H 0.7762 -0.0431 0.6236 0.035 Uiso 1 1 calc R . . H10B H 0.7812 -0.0166 0.7521 0.035 Uiso 1 1 calc R . . C11 C 0.8842(3) 0.11832(19) 0.62046(17) 0.0266(4) Uani 1 1 d . . . H11A H 0.9967 0.0725 0.6306 0.032 Uiso 1 1 calc R . . H11B H 0.8749 0.1807 0.6681 0.032 Uiso 1 1 calc R . . C12 C 0.8515(2) 0.18825(18) 0.48631(16) 0.0213(4) Uani 1 1 d . . . H12A H 0.9273 0.2512 0.4609 0.026 Uiso 1 1 calc R . . H12B H 0.8726 0.1269 0.4377 0.026 Uiso 1 1 calc R . . C13 C 0.7594(2) 0.46812(15) 0.26566(15) 0.0163(3) Uani 1 1 d . . . H13 H 0.8741 0.4261 0.2631 0.020 Uiso 1 1 calc R . . C14 C 0.7109(2) 0.55708(17) 0.13952(16) 0.0193(3) Uani 1 1 d . . . H14A H 0.7178 0.5068 0.0804 0.023 Uiso 1 1 calc R . . H14B H 0.5968 0.5980 0.1403 0.023 Uiso 1 1 calc R . . C15 C 0.8259(2) 0.65965(18) 0.10299(17) 0.0229(4) Uani 1 1 d . . . H15A H 0.9391 0.6189 0.0975 0.027 Uiso 1 1 calc R . . H15B H 0.7923 0.7154 0.0238 0.027 Uiso 1 1 calc R . . C16 C 0.8198(3) 0.73935(18) 0.19526(18) 0.0249(4) Uani 1 1 d . . . H16A H 0.8991 0.8000 0.1732 0.030 Uiso 1 1 calc R . . H16B H 0.7096 0.7877 0.1939 0.030 Uiso 1 1 calc R . . C17 C 0.8605(2) 0.65426(18) 0.32268(17) 0.0228(4) Uani 1 1 d . . . H17A H 0.8454 0.7068 0.3799 0.027 Uiso 1 1 calc R . . H17B H 0.9764 0.6162 0.3267 0.027 Uiso 1 1 calc R . . C18 C 0.7512(2) 0.54717(17) 0.35958(16) 0.0209(4) Uani 1 1 d . . . H18A H 0.6369 0.5845 0.3670 0.025 Uiso 1 1 calc R . . H18B H 0.7884 0.4913 0.4379 0.025 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 In1 0.01800(8) 0.02597(8) 0.01929(8) -0.00763(5) -0.00064(5) -0.00016(5) P1 0.0162(2) 0.01473(19) 0.0120(2) -0.00412(15) -0.00037(15) -0.00293(15) C1 0.0221(9) 0.0147(7) 0.0129(7) -0.0048(6) -0.0003(6) -0.0029(6) C2 0.0246(9) 0.0276(9) 0.0255(10) -0.0152(8) -0.0074(8) 0.0017(7) C3 0.0375(12) 0.0305(10) 0.0279(10) -0.0176(8) -0.0111(9) 0.0022(8) C4 0.0481(13) 0.0256(9) 0.0194(9) -0.0109(7) -0.0012(9) 0.0065(9) C5 0.0321(10) 0.0210(8) 0.0228(9) -0.0084(7) 0.0056(8) 0.0008(7) C6 0.0208(9) 0.0196(8) 0.0213(9) -0.0073(7) 0.0028(7) -0.0014(7) C7 0.0203(8) 0.0164(7) 0.0127(7) -0.0041(6) -0.0010(6) -0.0035(6) C8 0.0263(10) 0.0267(9) 0.0177(9) -0.0019(7) 0.0006(7) -0.0117(8) C9 0.0383(11) 0.0284(10) 0.0175(9) -0.0021(7) 0.0048(8) -0.0161(8) C10 0.0432(12) 0.0221(9) 0.0193(9) 0.0004(7) -0.0059(8) -0.0063(8) C11 0.0305(10) 0.0276(9) 0.0192(9) -0.0009(7) -0.0077(8) -0.0040(8) C12 0.0215(9) 0.0242(9) 0.0166(8) -0.0018(7) -0.0030(7) -0.0041(7) C13 0.0198(8) 0.0153(7) 0.0146(8) -0.0042(6) 0.0012(6) -0.0047(6) C14 0.0233(9) 0.0194(8) 0.0150(8) -0.0028(6) -0.0017(7) -0.0050(7) C15 0.0272(10) 0.0208(8) 0.0191(9) -0.0005(7) 0.0017(7) -0.0069(7) C16 0.0281(10) 0.0191(8) 0.0284(10) -0.0048(7) 0.0007(8) -0.0088(7) C17 0.0253(9) 0.0225(9) 0.0241(9) -0.0095(7) -0.0001(7) -0.0086(7) C18 0.0280(10) 0.0218(8) 0.0165(8) -0.0080(7) 0.0017(7) -0.0100(7) _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 In1 P1 2.6474(6) . ? In1 H01 1.81(2) . ? In1 H02 1.62(3) . ? In1 H03 1.62(3) . ? P1 C13 1.8433(17) . ? P1 C7 1.8448(17) . ? P1 C1 1.8632(17) . ? C1 C6 1.535(2) . ? C1 C2 1.536(2) . ? C1 H1 0.9800 . ? C2 C3 1.531(3) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.516(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.523(3) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.532(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C12 1.533(2) . ? C7 C8 1.537(2) . ? C7 H7 0.9800 . ? C8 C9 1.532(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.518(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.527(3) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.535(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C18 1.536(2) . ? C13 C14 1.538(2) . ? C13 H13 0.9800 . ? C14 C15 1.526(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.526(3) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.524(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.532(2) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? 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 P1 In1 H01 103.4(7) . . ? P1 In1 H02 97.3(11) . . ? H01 In1 H02 121.3(13) . . ? P1 In1 H03 103.6(11) . . ? H01 In1 H03 111.0(13) . . ? H02 In1 H03 116.4(16) . . ? C13 P1 C7 106.23(8) . . ? C13 P1 C1 108.09(8) . . ? C7 P1 C1 105.79(8) . . ? C13 P1 In1 109.84(6) . . ? C7 P1 In1 112.50(6) . . ? C1 P1 In1 113.98(6) . . ? C6 C1 C2 110.94(15) . . ? C6 C1 P1 115.63(12) . . ? C2 C1 P1 110.64(12) . . ? C6 C1 H1 106.3 . . ? C2 C1 H1 106.3 . . ? P1 C1 H1 106.3 . . ? C3 C2 C1 111.28(15) . . ? C3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C4 C3 C2 111.83(17) . . ? C4 C3 H3A 109.3 . . ? C2 C3 H3A 109.3 . . ? C4 C3 H3B 109.3 . . ? C2 C3 H3B 109.3 . . ? H3A C3 H3B 107.9 . . ? C3 C4 C5 110.54(17) . . ? C3 C4 H4A 109.5 . . ? C5 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C4 C5 C6 111.70(16) . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? C5 C6 C1 110.72(15) . . ? C5 C6 H6A 109.5 . . ? C1 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C12 C7 C8 111.18(15) . . ? C12 C7 P1 114.30(12) . . ? C8 C7 P1 110.61(12) . . ? C12 C7 H7 106.8 . . ? C8 C7 H7 106.8 . . ? P1 C7 H7 106.8 . . ? C9 C8 C7 110.77(15) . . ? C9 C8 H8A 109.5 . . ? C7 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? C10 C9 C8 111.54(17) . . ? C10 C9 H9A 109.3 . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C8 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? C9 C10 C11 110.29(16) . . ? C9 C10 H10A 109.6 . . ? C11 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? C11 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C10 C11 C12 111.22(16) . . ? C10 C11 H11A 109.4 . . ? C12 C11 H11A 109.4 . . ? C10 C11 H11B 109.4 . . ? C12 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? C7 C12 C11 111.23(15) . . ? C7 C12 H12A 109.4 . . ? C11 C12 H12A 109.4 . . ? C7 C12 H12B 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C18 C13 C14 109.87(14) . . ? C18 C13 P1 111.34(12) . . ? C14 C13 P1 109.72(12) . . ? C18 C13 H13 108.6 . . ? C14 C13 H13 108.6 . . ? P1 C13 H13 108.6 . . ? C15 C14 C13 110.77(15) . . ? C15 C14 H14A 109.5 . . ? C13 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C16 C15 C14 110.79(15) . . ? C16 C15 H15A 109.5 . . ? C14 C15 H15A 109.5 . . ? C16 C15 H15B 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 108.1 . . ? C17 C16 C15 111.22(15) . . ? C17 C16 H16A 109.4 . . ? C15 C16 H16A 109.4 . . ? C17 C16 H16B 109.4 . . ? C15 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C16 C17 C18 112.56(15) . . ? C16 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C16 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C17 C18 C13 111.04(15) . . ? C17 C18 H18A 109.4 . . ? C13 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? C13 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? 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 C13 P1 C1 C6 18.73(15) . . . . ? C7 P1 C1 C6 -94.72(14) . . . . ? In1 P1 C1 C6 141.15(11) . . . . ? C13 P1 C1 C2 -108.45(14) . . . . ? C7 P1 C1 C2 138.11(13) . . . . ? In1 P1 C1 C2 13.97(14) . . . . ? C6 C1 C2 C3 54.5(2) . . . . ? P1 C1 C2 C3 -175.79(14) . . . . ? C1 C2 C3 C4 -55.3(2) . . . . ? C2 C3 C4 C5 55.8(2) . . . . ? C3 C4 C5 C6 -56.5(2) . . . . ? C4 C5 C6 C1 56.4(2) . . . . ? C2 C1 C6 C5 -54.96(19) . . . . ? P1 C1 C6 C5 178.02(12) . . . . ? C13 P1 C7 C12 -61.40(14) . . . . ? C1 P1 C7 C12 53.34(14) . . . . ? In1 P1 C7 C12 178.39(11) . . . . ? C13 P1 C7 C8 172.21(12) . . . . ? C1 P1 C7 C8 -73.06(14) . . . . ? In1 P1 C7 C8 52.00(13) . . . . ? C12 C7 C8 C9 54.5(2) . . . . ? P1 C7 C8 C9 -177.37(13) . . . . ? C7 C8 C9 C10 -56.5(2) . . . . ? C8 C9 C10 C11 57.5(2) . . . . ? C9 C10 C11 C12 -56.9(2) . . . . ? C8 C7 C12 C11 -54.4(2) . . . . ? P1 C7 C12 C11 179.53(13) . . . . ? C10 C11 C12 C7 55.7(2) . . . . ? C7 P1 C13 C18 -51.13(14) . . . . ? C1 P1 C13 C18 -164.29(12) . . . . ? In1 P1 C13 C18 70.79(13) . . . . ? C7 P1 C13 C14 -172.98(12) . . . . ? C1 P1 C13 C14 73.87(13) . . . . ? In1 P1 C13 C14 -51.05(12) . . . . ? C18 C13 C14 C15 58.38(19) . . . . ? P1 C13 C14 C15 -178.89(12) . . . . ? C13 C14 C15 C16 -58.3(2) . . . . ? C14 C15 C16 C17 55.3(2) . . . . ? C15 C16 C17 C18 -53.5(2) . . . . ? C16 C17 C18 C13 54.0(2) . . . . ? C14 C13 C18 C17 -55.7(2) . . . . ? P1 C13 C18 C17 -177.47(13) . . . . ? _diffrn_measured_fraction_theta_max 0.868 _diffrn_reflns_theta_full 28.44 _diffrn_measured_fraction_theta_full 0.868 _refine_diff_density_max 0.430 _refine_diff_density_min -0.397 _refine_diff_density_rms 0.071