data_lilx_0410_2 _audit_creation_date 2017-04-11 _audit_creation_method ; Olex2 1.2 (compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C32 H38 N2 O2 S' _chemical_formula_sum 'C32 H38 N2 O2 S' _chemical_formula_weight 514.70 _chemical_melting_point ? _chemical_oxdiff_formula 'C H N O S Cl' 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' 'N' 'N' 0.0061 0.0033 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 10.3221(13) _cell_length_b 12.3513(10) _cell_length_c 12.8970(19) _cell_angle_alpha 69.442(11) _cell_angle_beta 80.911(12) _cell_angle_gamma 66.205(10) _cell_volume 1408.4(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1665 _cell_measurement_temperature 292.0(3) _cell_measurement_theta_max 22.7890 _cell_measurement_theta_min 3.9660 _exptl_absorpt_coefficient_mu 0.146 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.92759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_unetI/netI 0.0691 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 9421 _diffrn_reflns_theta_full 26.02 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_min 3.37 _diffrn_ambient_temperature 292.0(3) _diffrn_detector_area_resol_mean 16.0733 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -20.00 16.00 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - -19.5055 -99.0000 -90.0000 24 #__ type_ start__ end____ width___ exp.time_ 2 omega -12.00 18.00 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - -19.5055 -99.0000 120.0000 20 #__ type_ start__ end____ width___ exp.time_ 3 omega 74.00 101.00 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - 22.7867 178.0000 -30.0000 18 #__ type_ start__ end____ width___ exp.time_ 4 omega -1.00 90.50 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - 22.7867 57.0000 120.0000 61 #__ type_ start__ end____ width___ exp.time_ 5 omega -32.00 88.00 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - 22.7867 19.0000 -60.0000 80 #__ type_ start__ end____ width___ exp.time_ 6 omega -48.00 46.50 1.5000 5.0000 omega____ theta____ kappa____ phi______ frames - 22.7867 -57.0000 -30.0000 63 ; _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0718259000 _diffrn_orient_matrix_UB_12 0.0067790000 _diffrn_orient_matrix_UB_13 0.0117977000 _diffrn_orient_matrix_UB_21 -0.0117451000 _diffrn_orient_matrix_UB_22 0.0175864000 _diffrn_orient_matrix_UB_23 -0.0573477000 _diffrn_orient_matrix_UB_31 0.0185690000 _diffrn_orient_matrix_UB_32 -0.0634607000 _diffrn_orient_matrix_UB_33 0.0048649000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'SuperNova (Mo) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 3339 _reflns_number_total 5538 _reflns_odcompleteness_completeness 99.79 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.179 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.043 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 335 _refine_ls_number_reflns 5538 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0610 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.4110P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1194 _refine_ls_wR_factor_ref 0.1511 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B) 2.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C27(H27), C28(H28), C30(H30), C31(H31) 2.c Idealised Me refined as rotating group: C32(H32A,H32B,H32C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn S1 S 0.44907(8) 0.49704(7) 0.24946(6) 0.0512(2) Uani 1 d . . . O1 O 0.3288(2) 0.60772(16) 0.20812(17) 0.0655(6) Uani 1 d . . . O2 O 0.5797(2) 0.5042(2) 0.26364(18) 0.0703(6) Uani 1 d . . . N1 N 0.0236(2) 0.34390(19) 0.33625(19) 0.0480(6) Uani 1 d . . . N2 N 0.4053(2) 0.4183(2) 0.37193(18) 0.0462(6) Uani 1 d . . . C1 C 0.1484(4) 0.2061(3) 0.1777(3) 0.0761(10) Uani 1 d . . . H1 H 0.2012 0.1817 0.2398 0.091 Uiso 1 calc . . R C2 C 0.1859(4) 0.1292(4) 0.1125(4) 0.0914(12) Uani 1 d . . . H2 H 0.2626 0.0534 0.1315 0.110 Uiso 1 calc . . R C3 C 0.1104(5) 0.1648(4) 0.0204(3) 0.0892(12) Uani 1 d . . . H3 H 0.1367 0.1142 -0.0244 0.107 Uiso 1 calc . . R C4 C -0.0033(5) 0.2740(4) -0.0054(3) 0.0967(14) Uani 1 d . . . H4 H -0.0560 0.2978 -0.0674 0.116 Uiso 1 calc . . R C5 C -0.0406(4) 0.3496(3) 0.0601(3) 0.0791(11) Uani 1 d . . . H5 H -0.1188 0.4243 0.0416 0.095 Uiso 1 calc . . R C6 C 0.0347(3) 0.3174(3) 0.1522(2) 0.0543(8) Uani 1 d . . . C7 C -0.0025(3) 0.4060(3) 0.2175(2) 0.0573(8) Uani 1 d . . . H7A H 0.0522 0.4587 0.1882 0.069 Uiso 1 calc . . R H7B H -0.1019 0.4596 0.2074 0.069 Uiso 1 calc . . R C8 C -0.0842(3) 0.2917(3) 0.3901(3) 0.0606(8) Uani 1 d . . . H8A H -0.0960 0.2463 0.3466 0.073 Uiso 1 calc . . R H8B H -0.1740 0.3595 0.3919 0.073 Uiso 1 calc . . R C9 C -0.0461(3) 0.2057(3) 0.5060(3) 0.0533(7) Uani 1 d . . . C10 C -0.1246(3) 0.2343(3) 0.5960(3) 0.0674(9) Uani 1 d . . . H10 H -0.2033 0.3085 0.5850 0.081 Uiso 1 calc . . R C11 C -0.0887(4) 0.1550(4) 0.7025(3) 0.0897(12) Uani 1 d . . . H11 H -0.1426 0.1758 0.7627 0.108 Uiso 1 calc . . R C12 C 0.0269(5) 0.0455(4) 0.7189(3) 0.0879(12) Uani 1 d . . . H12 H 0.0512 -0.0085 0.7904 0.105 Uiso 1 calc . . R C13 C 0.1070(4) 0.0149(3) 0.6304(3) 0.0750(10) Uani 1 d . . . H13 H 0.1857 -0.0593 0.6418 0.090 Uiso 1 calc . . R C14 C 0.0705(3) 0.0945(3) 0.5247(3) 0.0634(9) Uani 1 d . . . H14 H 0.1249 0.0733 0.4649 0.076 Uiso 1 calc . . R C15 C 0.0240(3) 0.4330(3) 0.3874(2) 0.0517(7) Uani 1 d . . . H15A H 0.0209 0.3965 0.4673 0.062 Uiso 1 calc . . R H15B H -0.0610 0.5076 0.3663 0.062 Uiso 1 calc . . R C16 C 0.1504(3) 0.4694(2) 0.3557(2) 0.0461(7) Uani 1 d . . . H16 H 0.1382 0.5499 0.3095 0.055 Uiso 1 calc . . R C17 C 0.2788(3) 0.3909(2) 0.3915(2) 0.0388(6) Uani 1 d . . . C18 C 0.3201(3) 0.2593(2) 0.4669(2) 0.0458(7) Uani 1 d . . . H18A H 0.3488 0.2014 0.4250 0.055 Uiso 1 calc . . R H18B H 0.2423 0.2479 0.5166 0.055 Uiso 1 calc . . R C19 C 0.4449(3) 0.2397(2) 0.5316(2) 0.0435(6) Uani 1 d . . . C20 C 0.5212(3) 0.3119(3) 0.4410(2) 0.0584(8) Uani 1 d . . . H20A H 0.5753 0.3410 0.4724 0.070 Uiso 1 calc . . R H20B H 0.5845 0.2604 0.3978 0.070 Uiso 1 calc . . R C21 C 0.3923(3) 0.2980(3) 0.6248(2) 0.0561(8) Uani 1 d . . . H21A H 0.4723 0.2984 0.6550 0.067 Uiso 1 calc . . R H21B H 0.3282 0.3839 0.5945 0.067 Uiso 1 calc . . R C22 C 0.3164(4) 0.2283(3) 0.7176(3) 0.0737(10) Uani 1 d . . . H22A H 0.2908 0.2652 0.7767 0.088 Uiso 1 calc . . R H22B H 0.2299 0.2361 0.6899 0.088 Uiso 1 calc . . R C23 C 0.4097(4) 0.0911(3) 0.7631(3) 0.0826(11) Uani 1 d . . . H23A H 0.4893 0.0830 0.8004 0.099 Uiso 1 calc . . R H23B H 0.3559 0.0474 0.8171 0.099 Uiso 1 calc . . R C24 C 0.4645(4) 0.0316(3) 0.6726(3) 0.0681(10) Uani 1 d . . . H24A H 0.3858 0.0295 0.6419 0.082 Uiso 1 calc . . R H24B H 0.5294 -0.0538 0.7039 0.082 Uiso 1 calc . . R C25 C 0.5399(3) 0.1022(2) 0.5806(2) 0.0559(8) Uani 1 d . . . H25A H 0.5692 0.0637 0.5226 0.067 Uiso 1 calc . . R H25B H 0.6242 0.0967 0.6097 0.067 Uiso 1 calc . . R C26 C 0.4836(3) 0.4043(2) 0.1647(2) 0.0459(7) Uani 1 d . . . C27 C 0.6167(3) 0.3191(3) 0.1558(3) 0.0644(9) Uani 1 d . . . H27 H 0.6914 0.3110 0.1936 0.077 Uiso 1 calc . . R C28 C 0.6393(4) 0.2449(3) 0.0901(3) 0.0737(10) Uani 1 d . . . H28 H 0.7299 0.1871 0.0846 0.088 Uiso 1 calc . . R C29 C 0.5322(4) 0.2544(3) 0.0330(3) 0.0647(9) Uani 1 d . . . C30 C 0.4001(4) 0.3406(3) 0.0425(3) 0.0718(10) Uani 1 d . . . H30 H 0.3255 0.3489 0.0044 0.086 Uiso 1 calc . . R C31 C 0.3753(3) 0.4151(3) 0.1069(3) 0.0633(9) Uani 1 d . . . H31 H 0.2847 0.4732 0.1117 0.076 Uiso 1 calc . . R C32 C 0.5580(5) 0.1745(3) -0.0396(3) 0.0991(15) Uani 1 d . . . H32A H 0.5181 0.1121 -0.0044 0.149 Uiso 1 calc . . GR H32B H 0.6581 0.1348 -0.0507 0.149 Uiso 1 calc . . GR H32C H 0.5143 0.2260 -0.1098 0.149 Uiso 1 calc . . GR 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 0.0591(5) 0.0526(4) 0.0518(5) -0.0210(4) 0.0076(4) -0.0301(4) O1 0.0753(15) 0.0447(11) 0.0641(14) -0.0124(10) 0.0132(12) -0.0197(11) O2 0.0751(15) 0.0948(16) 0.0745(15) -0.0385(13) 0.0143(12) -0.0609(13) N1 0.0429(13) 0.0510(13) 0.0534(15) -0.0163(11) -0.0092(12) -0.0182(11) N2 0.0473(14) 0.0560(13) 0.0414(13) -0.0158(11) 0.0009(11) -0.0259(11) C1 0.062(2) 0.080(2) 0.087(3) -0.034(2) -0.015(2) -0.0162(19) C2 0.081(3) 0.084(3) 0.111(3) -0.050(3) 0.001(3) -0.018(2) C3 0.121(4) 0.097(3) 0.071(3) -0.043(2) 0.020(3) -0.056(3) C4 0.135(4) 0.099(3) 0.060(2) -0.027(2) -0.023(3) -0.039(3) C5 0.095(3) 0.075(2) 0.061(2) -0.0163(19) -0.026(2) -0.022(2) C6 0.0540(19) 0.0592(18) 0.0511(18) -0.0124(15) -0.0061(15) -0.0254(15) C7 0.0560(19) 0.0567(17) 0.058(2) -0.0142(15) -0.0143(16) -0.0189(15) C8 0.0503(18) 0.072(2) 0.070(2) -0.0217(17) -0.0059(16) -0.0314(16) C9 0.0475(17) 0.0576(18) 0.065(2) -0.0202(16) -0.0003(16) -0.0295(15) C10 0.055(2) 0.071(2) 0.078(3) -0.0276(19) 0.0078(19) -0.0245(17) C11 0.085(3) 0.099(3) 0.070(3) -0.023(2) 0.017(2) -0.030(2) C12 0.089(3) 0.081(3) 0.077(3) 0.000(2) -0.003(2) -0.037(2) C13 0.062(2) 0.0532(19) 0.100(3) -0.012(2) -0.006(2) -0.0213(17) C14 0.060(2) 0.0573(18) 0.076(2) -0.0245(18) 0.0051(18) -0.0250(17) C15 0.0443(16) 0.0551(16) 0.0581(19) -0.0228(14) -0.0034(14) -0.0162(14) C16 0.0486(17) 0.0442(15) 0.0458(16) -0.0131(13) -0.0054(14) -0.0172(13) C17 0.0415(15) 0.0451(14) 0.0378(14) -0.0181(12) -0.0006(12) -0.0199(13) C18 0.0472(16) 0.0472(15) 0.0460(16) -0.0142(13) -0.0076(14) -0.0187(13) C19 0.0406(15) 0.0490(15) 0.0436(16) -0.0198(13) -0.0034(13) -0.0143(13) C20 0.0453(18) 0.0733(19) 0.059(2) -0.0211(16) -0.0048(15) -0.0228(16) C21 0.064(2) 0.0524(16) 0.0504(18) -0.0236(14) -0.0118(16) -0.0104(15) C22 0.091(3) 0.069(2) 0.0436(19) -0.0189(16) 0.0065(18) -0.0150(19) C23 0.107(3) 0.068(2) 0.053(2) -0.0106(18) -0.002(2) -0.021(2) C24 0.076(2) 0.0485(17) 0.068(2) -0.0119(16) -0.0180(19) -0.0113(17) C25 0.0503(18) 0.0559(17) 0.0579(19) -0.0262(15) -0.0102(15) -0.0063(15) C26 0.0538(18) 0.0447(15) 0.0407(16) -0.0111(12) 0.0026(14) -0.0233(14) C27 0.058(2) 0.071(2) 0.060(2) -0.0245(17) -0.0052(17) -0.0145(17) C28 0.079(3) 0.061(2) 0.065(2) -0.0281(18) 0.003(2) -0.0038(18) C29 0.105(3) 0.0489(18) 0.0419(18) -0.0116(15) 0.0032(19) -0.0342(19) C30 0.086(3) 0.095(3) 0.055(2) -0.0345(19) 0.0002(19) -0.046(2) C31 0.057(2) 0.079(2) 0.055(2) -0.0296(17) -0.0041(16) -0.0193(17) C32 0.182(5) 0.069(2) 0.062(2) -0.0295(19) 0.012(3) -0.060(3) _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 O1 1.422(2) . ? S1 O2 1.430(2) . ? S1 N2 1.642(2) . ? S1 C26 1.750(3) . ? N1 C7 1.465(3) . ? N1 C8 1.469(4) . ? N1 C15 1.470(3) . ? N2 C17 1.440(3) . ? N2 C20 1.483(3) . ? C1 H1 0.9300 . ? C1 C2 1.385(5) . ? C1 C6 1.370(4) . ? C2 H2 0.9300 . ? C2 C3 1.365(5) . ? C3 H3 0.9300 . ? C3 C4 1.356(5) . ? C4 H4 0.9300 . ? C4 C5 1.377(5) . ? C5 H5 0.9300 . ? C5 C6 1.372(4) . ? C6 C7 1.504(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.500(4) . ? C9 C10 1.374(4) . ? C9 C14 1.385(4) . ? C10 H10 0.9300 . ? C10 C11 1.381(5) . ? C11 H11 0.9300 . ? C11 C12 1.369(5) . ? C12 H12 0.9300 . ? C12 C13 1.372(5) . ? C13 H13 0.9300 . ? C13 C14 1.374(4) . ? C14 H14 0.9300 . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.500(4) . ? C16 H16 0.9300 . ? C16 C17 1.324(3) . ? C17 C18 1.495(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C19 1.536(3) . ? C19 C20 1.525(4) . ? C19 C21 1.532(4) . ? C19 C25 1.530(3) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C22 1.521(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.519(4) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C24 1.510(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.518(4) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.370(4) . ? C26 C31 1.377(4) . ? C27 H27 0.9300 . ? C27 C28 1.386(4) . ? C28 H28 0.9300 . ? C28 C29 1.368(5) . ? C29 C30 1.370(5) . ? C29 C32 1.509(4) . ? C30 H30 0.9300 . ? C30 C31 1.372(4) . ? C31 H31 0.9300 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? 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 O1 S1 O2 120.42(13) . . ? O1 S1 N2 107.53(12) . . ? O1 S1 C26 108.29(13) . . ? O2 S1 N2 105.86(12) . . ? O2 S1 C26 107.72(13) . . ? N2 S1 C26 106.18(12) . . ? C7 N1 C8 110.6(2) . . ? C7 N1 C15 109.8(2) . . ? C8 N1 C15 110.3(2) . . ? C17 N2 S1 122.59(17) . . ? C17 N2 C20 109.7(2) . . ? C20 N2 S1 117.30(19) . . ? C2 C1 H1 119.4 . . ? C6 C1 H1 119.4 . . ? C6 C1 C2 121.1(3) . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 119.9(4) . . ? C3 C2 H2 120.0 . . ? C2 C3 H3 120.1 . . ? C4 C3 C2 119.8(4) . . ? C4 C3 H3 120.1 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0(4) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 119.2 . . ? C6 C5 C4 121.6(3) . . ? C6 C5 H5 119.2 . . ? C1 C6 C5 117.6(3) . . ? C1 C6 C7 122.0(3) . . ? C5 C6 C7 120.3(3) . . ? N1 C7 C6 113.8(2) . . ? N1 C7 H7A 108.8 . . ? N1 C7 H7B 108.8 . . ? C6 C7 H7A 108.8 . . ? C6 C7 H7B 108.8 . . ? H7A C7 H7B 107.7 . . ? N1 C8 H8A 109.1 . . ? N1 C8 H8B 109.1 . . ? N1 C8 C9 112.4(2) . . ? H8A C8 H8B 107.8 . . ? C9 C8 H8A 109.1 . . ? C9 C8 H8B 109.1 . . ? C10 C9 C8 121.5(3) . . ? C10 C9 C14 118.2(3) . . ? C14 C9 C8 120.3(3) . . ? C9 C10 H10 119.4 . . ? C9 C10 C11 121.3(3) . . ? C11 C10 H10 119.4 . . ? C10 C11 H11 120.3 . . ? C12 C11 C10 119.4(4) . . ? C12 C11 H11 120.3 . . ? C11 C12 H12 119.8 . . ? C11 C12 C13 120.4(4) . . ? C13 C12 H12 119.8 . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.7(3) . . ? C14 C13 H13 120.1 . . ? C9 C14 H14 119.5 . . ? C13 C14 C9 121.0(3) . . ? C13 C14 H14 119.5 . . ? N1 C15 H15A 108.8 . . ? N1 C15 H15B 108.8 . . ? N1 C15 C16 113.9(2) . . ? H15A C15 H15B 107.7 . . ? C16 C15 H15A 108.8 . . ? C16 C15 H15B 108.8 . . ? C15 C16 H16 118.9 . . ? C17 C16 C15 122.1(2) . . ? C17 C16 H16 118.9 . . ? N2 C17 C18 106.0(2) . . ? C16 C17 N2 126.7(2) . . ? C16 C17 C18 127.2(2) . . ? C17 C18 H18A 110.9 . . ? C17 C18 H18B 110.9 . . ? C17 C18 C19 104.2(2) . . ? H18A C18 H18B 108.9 . . ? C19 C18 H18A 110.9 . . ? C19 C18 H18B 110.9 . . ? C20 C19 C18 100.8(2) . . ? C20 C19 C21 110.7(2) . . ? C20 C19 C25 112.0(2) . . ? C21 C19 C18 110.9(2) . . ? C25 C19 C18 113.3(2) . . ? C25 C19 C21 109.0(2) . . ? N2 C20 C19 104.1(2) . . ? N2 C20 H20A 110.9 . . ? N2 C20 H20B 110.9 . . ? C19 C20 H20A 110.9 . . ? C19 C20 H20B 110.9 . . ? H20A C20 H20B 109.0 . . ? C19 C21 H21A 109.1 . . ? C19 C21 H21B 109.1 . . ? H21A C21 H21B 107.8 . . ? C22 C21 C19 112.6(2) . . ? C22 C21 H21A 109.1 . . ? C22 C21 H21B 109.1 . . ? C21 C22 H22A 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? C23 C22 C21 111.0(3) . . ? C23 C22 H22A 109.4 . . ? C23 C22 H22B 109.4 . . ? C22 C23 H23A 109.3 . . ? C22 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? C24 C23 C22 111.8(3) . . ? C24 C23 H23A 109.3 . . ? C24 C23 H23B 109.3 . . ? C23 C24 H24A 109.3 . . ? C23 C24 H24B 109.3 . . ? C23 C24 C25 111.7(3) . . ? H24A C24 H24B 107.9 . . ? C25 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C19 C25 H25A 109.3 . . ? C19 C25 H25B 109.3 . . ? C24 C25 C19 111.8(2) . . ? C24 C25 H25A 109.3 . . ? C24 C25 H25B 109.3 . . ? H25A C25 H25B 107.9 . . ? C27 C26 S1 121.2(2) . . ? C27 C26 C31 119.0(3) . . ? C31 C26 S1 119.9(2) . . ? C26 C27 H27 120.2 . . ? C26 C27 C28 119.6(3) . . ? C28 C27 H27 120.2 . . ? C27 C28 H28 119.1 . . ? C29 C28 C27 121.9(3) . . ? C29 C28 H28 119.1 . . ? C28 C29 C30 117.7(3) . . ? C28 C29 C32 121.6(4) . . ? C30 C29 C32 120.8(3) . . ? C29 C30 H30 119.3 . . ? C29 C30 C31 121.4(3) . . ? C31 C30 H30 119.3 . . ? C26 C31 H31 119.8 . . ? C30 C31 C26 120.5(3) . . ? C30 C31 H31 119.8 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 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 S1 N2 C17 C16 -45.5(4) . . . . ? S1 N2 C17 C18 138.69(19) . . . . ? S1 N2 C20 C19 -165.35(17) . . . . ? S1 C26 C27 C28 178.3(2) . . . . ? S1 C26 C31 C30 -178.3(2) . . . . ? O1 S1 N2 C17 50.3(2) . . . . ? O1 S1 N2 C20 -168.35(19) . . . . ? O1 S1 C26 C27 154.9(2) . . . . ? O1 S1 C26 C31 -26.1(3) . . . . ? O2 S1 N2 C17 -179.73(19) . . . . ? O2 S1 N2 C20 -38.4(2) . . . . ? O2 S1 C26 C27 23.2(3) . . . . ? O2 S1 C26 C31 -157.8(2) . . . . ? N1 C8 C9 C10 114.5(3) . . . . ? N1 C8 C9 C14 -65.5(4) . . . . ? N1 C15 C16 C17 -70.7(3) . . . . ? N2 S1 C26 C27 -89.9(3) . . . . ? N2 S1 C26 C31 89.1(3) . . . . ? N2 C17 C18 C19 27.5(3) . . . . ? C1 C2 C3 C4 -1.5(6) . . . . ? C1 C6 C7 N1 -35.9(4) . . . . ? C2 C1 C6 C5 0.2(5) . . . . ? C2 C1 C6 C7 -176.1(3) . . . . ? C2 C3 C4 C5 1.1(7) . . . . ? C3 C4 C5 C6 0.0(6) . . . . ? C4 C5 C6 C1 -0.6(6) . . . . ? C4 C5 C6 C7 175.7(3) . . . . ? C5 C6 C7 N1 147.9(3) . . . . ? C6 C1 C2 C3 0.9(6) . . . . ? C7 N1 C8 C9 168.5(2) . . . . ? C7 N1 C15 C16 -70.7(3) . . . . ? C8 N1 C7 C6 -74.2(3) . . . . ? C8 N1 C15 C16 167.2(2) . . . . ? C8 C9 C10 C11 -179.8(3) . . . . ? C8 C9 C14 C13 179.8(3) . . . . ? C9 C10 C11 C12 -0.3(6) . . . . ? C10 C9 C14 C13 -0.2(5) . . . . ? C10 C11 C12 C13 0.3(6) . . . . ? C11 C12 C13 C14 -0.3(6) . . . . ? C12 C13 C14 C9 0.2(5) . . . . ? C14 C9 C10 C11 0.2(5) . . . . ? C15 N1 C7 C6 163.8(2) . . . . ? C15 N1 C8 C9 -69.9(3) . . . . ? C15 C16 C17 N2 -175.8(2) . . . . ? C15 C16 C17 C18 -0.8(4) . . . . ? C16 C17 C18 C19 -148.3(3) . . . . ? C17 N2 C20 C19 -19.4(3) . . . . ? C17 C18 C19 C20 -38.2(3) . . . . ? C17 C18 C19 C21 79.0(3) . . . . ? C17 C18 C19 C25 -158.1(2) . . . . ? C18 C19 C20 N2 34.8(3) . . . . ? C18 C19 C21 C22 69.5(3) . . . . ? C18 C19 C25 C24 -68.1(3) . . . . ? C19 C21 C22 C23 55.3(4) . . . . ? C20 N2 C17 C16 170.7(3) . . . . ? C20 N2 C17 C18 -5.1(3) . . . . ? C20 C19 C21 C22 -179.6(2) . . . . ? C20 C19 C25 C24 178.7(2) . . . . ? C21 C19 C20 N2 -82.6(3) . . . . ? C21 C19 C25 C24 55.8(3) . . . . ? C21 C22 C23 C24 -53.7(4) . . . . ? C22 C23 C24 C25 54.4(4) . . . . ? C23 C24 C25 C19 -56.1(3) . . . . ? C25 C19 C20 N2 155.5(2) . . . . ? C25 C19 C21 C22 -55.9(3) . . . . ? C26 S1 N2 C17 -65.4(2) . . . . ? C26 S1 N2 C20 75.9(2) . . . . ? C26 C27 C28 C29 0.2(5) . . . . ? C27 C26 C31 C30 0.7(5) . . . . ? C27 C28 C29 C30 0.2(5) . . . . ? C27 C28 C29 C32 179.2(3) . . . . ? C28 C29 C30 C31 -0.1(5) . . . . ? C29 C30 C31 C26 -0.4(5) . . . . ? C31 C26 C27 C28 -0.6(5) . . . . ? C32 C29 C30 C31 -179.1(3) . . . . ? _olex2_date_sample_data_collection 2017-04-11 _olex2_submission_special_instructions 'No special instructions were received'