data_FormB_100K _audit_creation_method SHELXL-97 _chemical_name_systematic ; S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate ; _chemical_name_common Dalcetrapib _chemical_melting_point ? _chemical_formula_moiety 'C23 H35 N O2 S' _chemical_formula_sum 'C23 H35 N O2 S' _chemical_formula_weight 389.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.697(2) _cell_length_b 9.840(2) _cell_length_c 20.854(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.15(3) _cell_angle_gamma 90.00 _cell_volume 2194.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 14955 _cell_measurement_theta_min 4.13 _cell_measurement_theta_max 57.96 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.179 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 1.429 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.50161 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; Form B measured at 100 K from a fragment of form A subsequent to the A--> B low-temperature phase transition. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device_type 'Goniometer Xcalibur, detector: Ruby (Gemini ultra Cu)' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 0.91 _diffrn_reflns_number 14955 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 4.13 _diffrn_reflns_theta_max 57.96 _reflns_number_total 3051 _reflns_number_gt 2675 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. All non-H-atoms were refined with anisotropic thermal parameters. Hydrogen atoms were placed in idealised positions and refined using a riding model with the exception of the amide (N)-H atom, for which position and an isotropic displacement parameter were freely refined. The following is the output of checkCIF/PLATON routine on the .cif and .fcf files: THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5498 The IUCr sin(theta)/lambda requirement of 0.6 has actually been reached. Copper radiation used. PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ..5.4 Ratio PLAT245_ALERT_2_C U(iso) H4 Smaller than U(eq) N4 by ... 0.013 AngSq Noted, no action taken. ; _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^)+(0.0557P)^2^+0.5918P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _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 3051 _refine_ls_number_parameters 252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0454 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.1037 _refine_ls_wR_factor_gt 0.0986 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 S1 S 0.27394(4) 0.68001(5) 0.15845(2) 0.03072(17) Uani 1 1 d . . . O2 O 0.44536(12) 0.72801(12) 0.26855(6) 0.0303(3) Uani 1 1 d . . . O3 O 0.19350(13) 0.55368(17) 0.05293(7) 0.0497(4) Uani 1 1 d . . . N4 N 0.46941(15) 0.51385(17) 0.23176(7) 0.0273(4) Uani 1 1 d . . . C5 C -0.0396(2) 0.6974(2) 0.05418(11) 0.0458(6) Uani 1 1 d . . . H5A H 0.0033 0.7689 0.0300 0.069 Uiso 1 1 calc R . . H5B H -0.1239 0.7282 0.0654 0.069 Uiso 1 1 calc R . . H5C H -0.0453 0.6151 0.0279 0.069 Uiso 1 1 calc R . . C6 C -0.0291(2) 0.5556(3) 0.15524(12) 0.0510(6) Uani 1 1 d . . . H6A H -0.0332 0.4713 0.1304 0.076 Uiso 1 1 calc R . . H6B H -0.1139 0.5844 0.1667 0.076 Uiso 1 1 calc R . . H6C H 0.0197 0.5402 0.1944 0.076 Uiso 1 1 calc R . . C7 C 0.03343(19) 0.6665(2) 0.11509(10) 0.0380(5) Uani 1 1 d . . . H7 H 0.0383 0.7513 0.1414 0.046 Uiso 1 1 calc R . . C8 C 0.16630(19) 0.6215(2) 0.09880(10) 0.0350(5) Uani 1 1 d . . . C9 C 0.42059(18) 0.62446(18) 0.12869(9) 0.0282(4) Uani 1 1 d . . . C10 C 0.45653(19) 0.65776(19) 0.06635(9) 0.0317(5) Uani 1 1 d . . . H10 H 0.4030 0.7116 0.0403 0.038 Uiso 1 1 calc R . . C11 C 0.56978(19) 0.61275(19) 0.04226(9) 0.0333(5) Uani 1 1 d . . . H11 H 0.5929 0.6338 -0.0006 0.040 Uiso 1 1 calc R . . C12 C 0.64901(18) 0.5372(2) 0.08072(9) 0.0342(5) Uani 1 1 d . . . H12 H 0.7261 0.5050 0.0641 0.041 Uiso 1 1 calc R . . C13 C 0.61612(18) 0.50823(19) 0.14344(9) 0.0314(5) Uani 1 1 d . . . H13 H 0.6723 0.4588 0.1700 0.038 Uiso 1 1 calc R . . C14 C 0.50167(17) 0.55074(18) 0.16796(9) 0.0267(4) Uani 1 1 d . . . C15 C 0.44552(16) 0.60524(18) 0.27886(9) 0.0257(4) Uani 1 1 d . . . C16 C 0.42222(18) 0.54556(18) 0.34601(9) 0.0287(4) Uani 1 1 d . . . C17 C 0.34453(18) 0.41367(19) 0.34311(9) 0.0314(5) Uani 1 1 d . . . H17A H 0.3884 0.3467 0.3158 0.038 Uiso 1 1 calc R . . H17B H 0.3382 0.3749 0.3868 0.038 Uiso 1 1 calc R . . C18 C 0.21361(19) 0.4365(2) 0.31661(10) 0.0360(5) Uani 1 1 d . . . H18A H 0.1673 0.3494 0.3166 0.043 Uiso 1 1 calc R . . H18B H 0.2193 0.4687 0.2717 0.043 Uiso 1 1 calc R . . C19 C 0.14231(19) 0.5410(2) 0.35648(10) 0.0412(5) Uani 1 1 d . . . H19A H 0.0606 0.5600 0.3359 0.049 Uiso 1 1 calc R . . H19B H 0.1262 0.5034 0.3997 0.049 Uiso 1 1 calc R . . C20 C 0.21623(19) 0.6728(2) 0.36264(10) 0.0386(5) Uani 1 1 d . . . H20A H 0.1724 0.7344 0.3926 0.046 Uiso 1 1 calc R . . H20B H 0.2196 0.7181 0.3203 0.046 Uiso 1 1 calc R . . C21 C 0.34907(18) 0.6491(2) 0.38681(9) 0.0322(5) Uani 1 1 d . . . H21A H 0.3456 0.6160 0.4316 0.039 Uiso 1 1 calc R . . H21B H 0.3946 0.7366 0.3868 0.039 Uiso 1 1 calc R . . C22 C 0.55043(18) 0.51308(19) 0.37733(9) 0.0308(5) Uani 1 1 d . . . H22A H 0.5344 0.4762 0.4207 0.037 Uiso 1 1 calc R . . H22B H 0.5900 0.4396 0.3521 0.037 Uiso 1 1 calc R . . C23 C 0.64593(18) 0.6289(2) 0.38408(9) 0.0326(5) Uani 1 1 d . . . H23 H 0.5983 0.7163 0.3853 0.039 Uiso 1 1 calc R . . C24 C 0.73578(19) 0.6356(2) 0.32653(10) 0.0382(5) Uani 1 1 d . . . H24A H 0.7811 0.5481 0.3232 0.046 Uiso 1 1 calc R . . H24B H 0.6862 0.6473 0.2868 0.046 Uiso 1 1 calc R . . C25 C 0.8309(2) 0.7506(2) 0.33117(11) 0.0489(6) Uani 1 1 d . . . H25A H 0.7870 0.8377 0.3343 0.073 Uiso 1 1 calc R . . H25B H 0.8838 0.7504 0.2929 0.073 Uiso 1 1 calc R . . H25C H 0.8831 0.7376 0.3694 0.073 Uiso 1 1 calc R . . C26 C 0.7179(2) 0.6162(2) 0.44787(10) 0.0369(5) Uani 1 1 d . . . H26A H 0.7676 0.6999 0.4545 0.044 Uiso 1 1 calc R . . H26B H 0.6567 0.6103 0.4833 0.044 Uiso 1 1 calc R . . C27 C 0.8049(2) 0.4946(2) 0.45180(10) 0.0406(5) Uani 1 1 d . . . H27A H 0.7575 0.4112 0.4433 0.061 Uiso 1 1 calc R . . H27B H 0.8418 0.4898 0.4948 0.061 Uiso 1 1 calc R . . H27C H 0.8714 0.5042 0.4199 0.061 Uiso 1 1 calc R . . H4 H 0.4848(16) 0.436(2) 0.2409(8) 0.014(5) Uiso 1 1 d . . . 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 S1 0.0269(3) 0.0348(3) 0.0305(3) -0.0009(2) 0.0023(2) 0.0022(2) O2 0.0339(8) 0.0259(8) 0.0311(7) 0.0001(5) 0.0032(6) -0.0005(6) O3 0.0360(9) 0.0681(10) 0.0451(9) -0.0218(8) 0.0022(7) -0.0032(8) N4 0.0310(9) 0.0218(9) 0.0290(9) 0.0021(7) 0.0048(7) 0.0021(7) C5 0.0365(13) 0.0486(13) 0.0523(14) 0.0042(11) -0.0050(10) -0.0016(10) C6 0.0321(12) 0.0654(15) 0.0555(15) 0.0111(12) 0.0069(11) 0.0033(11) C7 0.0300(11) 0.0405(12) 0.0434(12) -0.0039(9) 0.0002(9) 0.0005(9) C8 0.0302(11) 0.0400(12) 0.0347(12) 0.0007(10) 0.0022(9) -0.0034(9) C9 0.0280(10) 0.0279(10) 0.0288(10) -0.0043(8) 0.0042(8) -0.0038(8) C10 0.0349(11) 0.0306(10) 0.0297(11) 0.0009(8) 0.0003(9) -0.0044(9) C11 0.0365(12) 0.0344(11) 0.0292(11) -0.0038(8) 0.0085(9) -0.0100(9) C12 0.0281(11) 0.0369(11) 0.0378(12) -0.0066(9) 0.0112(9) -0.0064(9) C13 0.0281(11) 0.0302(11) 0.0359(11) -0.0023(8) 0.0032(9) -0.0027(8) C14 0.0277(10) 0.0255(10) 0.0271(10) -0.0030(8) 0.0047(8) -0.0033(8) C15 0.0211(10) 0.0269(11) 0.0291(10) 0.0003(8) 0.0007(8) -0.0013(8) C16 0.0284(10) 0.0295(10) 0.0281(10) 0.0016(8) 0.0037(8) 0.0008(8) C17 0.0346(11) 0.0303(10) 0.0293(10) 0.0024(8) 0.0059(9) -0.0020(8) C18 0.0345(11) 0.0401(11) 0.0334(11) 0.0035(9) 0.0037(9) -0.0079(9) C19 0.0304(11) 0.0530(13) 0.0403(12) 0.0050(10) 0.0056(9) 0.0005(10) C20 0.0355(12) 0.0411(12) 0.0391(12) 0.0002(9) 0.0088(9) 0.0057(9) C21 0.0342(11) 0.0345(11) 0.0278(10) 0.0002(8) 0.0065(8) -0.0002(9) C22 0.0310(11) 0.0316(10) 0.0299(11) 0.0028(8) 0.0017(8) 0.0015(8) C23 0.0311(11) 0.0312(10) 0.0354(11) -0.0002(8) 0.0009(9) 0.0011(9) C24 0.0328(12) 0.0449(12) 0.0370(12) 0.0047(9) -0.0006(9) -0.0010(9) C25 0.0407(13) 0.0522(14) 0.0539(14) 0.0124(11) 0.0006(11) -0.0087(11) C26 0.0354(12) 0.0409(12) 0.0344(11) -0.0058(9) 0.0006(9) -0.0001(9) C27 0.0373(12) 0.0500(13) 0.0346(12) 0.0010(9) -0.0019(10) 0.0030(10) _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 S1 C9 1.7748(19) . ? S1 C8 1.788(2) . ? O2 C15 1.227(2) . ? O3 C8 1.203(2) . ? N4 C15 1.357(2) . ? N4 C14 1.422(2) . ? N4 H4 0.805(19) . ? C5 C7 1.520(3) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.530(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.528(3) . ? C7 H7 1.0000 . ? C9 C14 1.395(3) . ? C9 C10 1.396(3) . ? C10 C11 1.385(3) . ? C10 H10 0.9500 . ? C11 C12 1.382(3) . ? C11 H11 0.9500 . ? C12 C13 1.385(3) . ? C12 H12 0.9500 . ? C13 C14 1.392(3) . ? C13 H13 0.9500 . ? C15 C16 1.539(3) . ? C16 C21 1.542(3) . ? C16 C17 1.542(3) . ? C16 C22 1.551(3) . ? C17 C18 1.521(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.527(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.524(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.525(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.537(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C26 1.540(3) . ? C23 C24 1.541(3) . ? C23 H23 1.0000 . ? C24 C25 1.525(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.518(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? 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 C9 S1 C8 103.05(9) . . ? C15 N4 C14 123.69(16) . . ? C15 N4 H4 119.8(12) . . ? C14 N4 H4 114.5(12) . . ? C7 C5 H5A 109.5 . . ? C7 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C7 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 C8 110.39(18) . . ? C5 C7 C6 112.06(18) . . ? C8 C7 C6 108.88(17) . . ? C5 C7 H7 108.5 . . ? C8 C7 H7 108.5 . . ? C6 C7 H7 108.5 . . ? O3 C8 C7 124.38(19) . . ? O3 C8 S1 125.12(16) . . ? C7 C8 S1 110.48(15) . . ? C14 C9 C10 119.77(17) . . ? C14 C9 S1 120.24(14) . . ? C10 C9 S1 119.96(15) . . ? C11 C10 C9 120.41(19) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C12 C11 C10 119.79(18) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 120.11(18) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C12 C13 C14 120.72(19) . . ? C12 C13 H13 119.6 . . ? C14 C13 H13 119.6 . . ? C13 C14 C9 119.12(17) . . ? C13 C14 N4 118.86(17) . . ? C9 C14 N4 122.00(17) . . ? O2 C15 N4 121.73(17) . . ? O2 C15 C16 122.33(16) . . ? N4 C15 C16 115.92(16) . . ? C15 C16 C21 109.50(15) . . ? C15 C16 C17 111.96(15) . . ? C21 C16 C17 107.65(15) . . ? C15 C16 C22 108.46(15) . . ? C21 C16 C22 110.69(15) . . ? C17 C16 C22 108.60(15) . . ? C18 C17 C16 112.66(16) . . ? C18 C17 H17A 109.1 . . ? C16 C17 H17A 109.1 . . ? C18 C17 H17B 109.1 . . ? C16 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C17 C18 C19 111.25(17) . . ? C17 C18 H18A 109.4 . . ? C19 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? C19 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? C20 C19 C18 111.03(17) . . ? C20 C19 H19A 109.4 . . ? C18 C19 H19A 109.4 . . ? C20 C19 H19B 109.4 . . ? C18 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C19 C20 C21 112.35(17) . . ? C19 C20 H20A 109.1 . . ? C21 C20 H20A 109.1 . . ? C19 C20 H20B 109.1 . . ? C21 C20 H20B 109.1 . . ? H20A C20 H20B 107.9 . . ? C20 C21 C16 113.13(16) . . ? C20 C21 H21A 109.0 . . ? C16 C21 H21A 109.0 . . ? C20 C21 H21B 109.0 . . ? C16 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? C23 C22 C16 118.21(15) . . ? C23 C22 H22A 107.8 . . ? C16 C22 H22A 107.8 . . ? C23 C22 H22B 107.8 . . ? C16 C22 H22B 107.8 . . ? H22A C22 H22B 107.1 . . ? C22 C23 C26 110.46(16) . . ? C22 C23 C24 112.10(16) . . ? C26 C23 C24 111.40(17) . . ? C22 C23 H23 107.5 . . ? C26 C23 H23 107.5 . . ? C24 C23 H23 107.5 . . ? C25 C24 C23 113.58(18) . . ? C25 C24 H24A 108.9 . . ? C23 C24 H24A 108.9 . . ? C25 C24 H24B 108.9 . . ? C23 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 C23 114.54(16) . . ? C27 C26 H26A 108.6 . . ? C23 C26 H26A 108.6 . . ? C27 C26 H26B 108.6 . . ? C23 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? 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 C5 C7 C8 O3 -36.1(3) . . . . ? C6 C7 C8 O3 87.3(3) . . . . ? C5 C7 C8 S1 145.47(15) . . . . ? C6 C7 C8 S1 -91.11(18) . . . . ? C9 S1 C8 O3 4.2(2) . . . . ? C9 S1 C8 C7 -177.40(14) . . . . ? C8 S1 C9 C14 -128.65(16) . . . . ? C8 S1 C9 C10 53.10(17) . . . . ? C14 C9 C10 C11 3.0(3) . . . . ? S1 C9 C10 C11 -178.79(14) . . . . ? C9 C10 C11 C12 -1.6(3) . . . . ? C10 C11 C12 C13 -0.9(3) . . . . ? C11 C12 C13 C14 2.1(3) . . . . ? C12 C13 C14 C9 -0.7(3) . . . . ? C12 C13 C14 N4 177.35(16) . . . . ? C10 C9 C14 C13 -1.8(3) . . . . ? S1 C9 C14 C13 179.94(14) . . . . ? C10 C9 C14 N4 -179.79(16) . . . . ? S1 C9 C14 N4 2.0(2) . . . . ? C15 N4 C14 C13 120.0(2) . . . . ? C15 N4 C14 C9 -62.0(2) . . . . ? C14 N4 C15 O2 3.0(3) . . . . ? C14 N4 C15 C16 -175.44(16) . . . . ? O2 C15 C16 C21 23.1(2) . . . . ? N4 C15 C16 C21 -158.44(16) . . . . ? O2 C15 C16 C17 142.43(17) . . . . ? N4 C15 C16 C17 -39.1(2) . . . . ? O2 C15 C16 C22 -97.8(2) . . . . ? N4 C15 C16 C22 80.68(19) . . . . ? C15 C16 C17 C18 -63.6(2) . . . . ? C21 C16 C17 C18 56.8(2) . . . . ? C22 C16 C17 C18 176.63(15) . . . . ? C16 C17 C18 C19 -57.9(2) . . . . ? C17 C18 C19 C20 54.0(2) . . . . ? C18 C19 C20 C21 -52.5(2) . . . . ? C19 C20 C21 C16 54.5(2) . . . . ? C15 C16 C21 C20 67.1(2) . . . . ? C17 C16 C21 C20 -54.8(2) . . . . ? C22 C16 C21 C20 -173.38(16) . . . . ? C15 C16 C22 C23 56.7(2) . . . . ? C21 C16 C22 C23 -63.4(2) . . . . ? C17 C16 C22 C23 178.63(16) . . . . ? C16 C22 C23 C26 142.45(17) . . . . ? C16 C22 C23 C24 -92.7(2) . . . . ? C22 C23 C24 C25 179.26(17) . . . . ? C26 C23 C24 C25 -56.4(2) . . . . ? C22 C23 C26 C27 68.1(2) . . . . ? C24 C23 C26 C27 -57.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 57.96 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.170 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.043