# Electronic Supplementary Material (ESI) for RSC Advances # 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_shelxl #TrackingRef 'CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H18 N2 O2 S' _chemical_formula_sum 'C20 H18 N2 O2 S' _chemical_formula_weight 350.43 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' _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 8.337(5) _cell_length_b 8.480(5) _cell_length_c 12.878(5) _cell_angle_alpha 99.234(5) _cell_angle_beta 106.409(5) _cell_angle_gamma 93.053(5) _cell_volume 857.4(8) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 5193 _cell_measurement_theta_min 1.68 _cell_measurement_theta_max 30.42 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 368.0 _exptl_absorpt_coefficient_mu 0.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9824 _exptl_absorpt_correction_T_max 0.9843 _exptl_absorpt_process_details '(SADABS; Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker SMART APEXII CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20363 _diffrn_reflns_av_R_equivalents 0.0237 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 30.42 _reflns_number_total 5176 _reflns_number_gt 4166 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_reduction 'SAINT (Bruker, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0528P)^2^+0.1687P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5176 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.1128 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _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 0.43257(4) 0.81009(5) 0.12441(3) 0.05177(11) Uani 1 1 d . . . C14 C 0.62706(19) 0.72492(17) -0.01154(10) 0.0488(3) Uani 1 1 d . . . H14 H 0.5301 0.6643 -0.0587 0.059 Uiso 1 1 calc R . . O2 O 0.64756(13) 0.84823(11) 0.55049(7) 0.0445(2) Uani 1 1 d . . . N2 N 0.84229(12) 1.11749(11) 0.33334(7) 0.0332(2) Uani 1 1 d . . . O1 O 0.79165(15) 1.08592(12) 0.63597(7) 0.0558(3) Uani 1 1 d . . . C2 C 0.72221(14) 0.88534(13) 0.34649(9) 0.0334(2) Uani 1 1 d . . . C6 C 1.06615(18) 1.50911(15) 0.34117(12) 0.0482(3) Uani 1 1 d . . . H6 H 1.1426 1.5881 0.3923 0.058 Uiso 1 1 calc R . . C1 C 0.77521(14) 0.96625(13) 0.27544(9) 0.0326(2) Uani 1 1 d . . . C3 C 0.76366(15) 0.99693(13) 0.44660(8) 0.0335(2) Uani 1 1 d . . . C11 C 0.91768(16) 0.90230(14) 0.12909(10) 0.0386(2) Uani 1 1 d . . . H11 H 1.0161 0.9608 0.1761 0.046 Uiso 1 1 calc R . . C20 C 0.5135(2) 0.66761(18) 0.63111(13) 0.0542(3) Uani 1 1 d . . . H20A H 0.4113 0.6684 0.5735 0.081 Uiso 1 1 calc R . . H20B H 0.4872 0.6514 0.6968 0.081 Uiso 1 1 calc R . . H20C H 0.5746 0.5822 0.6088 0.081 Uiso 1 1 calc R . . N1 N 0.83592(13) 1.13684(11) 0.43825(7) 0.0352(2) Uani 1 1 d . . . C10 C 0.77370(15) 0.89598(13) 0.16295(9) 0.0336(2) Uani 1 1 d . . . C4 C 0.89908(14) 1.25501(13) 0.29711(9) 0.0326(2) Uani 1 1 d . . . C17 C 0.64190(17) 0.71563(14) 0.31367(10) 0.0410(3) Uani 1 1 d . . . H17B H 0.6409 0.6741 0.3794 0.049 Uiso 1 1 calc R . . H17A H 0.7092 0.6506 0.2770 0.049 Uiso 1 1 calc R . . C9 C 0.83288(16) 1.27679(14) 0.18949(10) 0.0397(3) Uani 1 1 d . . . H9 H 0.7526 1.2003 0.1389 0.048 Uiso 1 1 calc R . . C5 C 1.01580(16) 1.37171(15) 0.37378(10) 0.0411(3) Uani 1 1 d . . . H5 H 1.0594 1.3574 0.4461 0.049 Uiso 1 1 calc R . . C19 C 0.61866(19) 0.82473(16) 0.65321(10) 0.0456(3) Uani 1 1 d . . . H19A H 0.5608 0.9114 0.6798 0.055 Uiso 1 1 calc R . . H19B H 0.7249 0.8233 0.7087 0.055 Uiso 1 1 calc R . . C16 C 0.46237(19) 0.69951(17) 0.23735(12) 0.0511(3) Uani 1 1 d . . . H16A H 0.3891 0.7362 0.2809 0.061 Uiso 1 1 calc R . . H16B H 0.4274 0.5866 0.2067 0.061 Uiso 1 1 calc R . . C15 C 0.62528(16) 0.80644(15) 0.09145(9) 0.0390(3) Uani 1 1 d . . . C13 C 0.7710(2) 0.73350(17) -0.04391(11) 0.0509(3) Uani 1 1 d . . . H13 H 0.7704 0.6794 -0.1128 0.061 Uiso 1 1 calc R . . C8 C 0.88782(19) 1.41419(16) 0.15801(11) 0.0464(3) Uani 1 1 d . . . H8 H 0.8460 1.4283 0.0855 0.056 Uiso 1 1 calc R . . C18 C 0.73855(15) 0.98499(14) 0.55429(9) 0.0364(2) Uani 1 1 d . . . C7 C 1.00413(19) 1.53009(15) 0.23368(13) 0.0487(3) Uani 1 1 d . . . H7 H 1.0404 1.6218 0.2121 0.058 Uiso 1 1 calc R . . C12 C 0.91645(19) 0.82234(16) 0.02596(11) 0.0455(3) Uani 1 1 d . . . H12 H 1.0132 0.8285 0.0038 0.055 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 S1 0.03807(18) 0.0661(2) 0.04463(18) -0.00223(15) 0.00933(13) 0.00130(15) C14 0.0534(8) 0.0512(7) 0.0326(6) -0.0074(5) 0.0077(5) -0.0017(6) O2 0.0611(6) 0.0409(4) 0.0321(4) 0.0039(3) 0.0180(4) -0.0037(4) N2 0.0396(5) 0.0303(4) 0.0268(4) 0.0006(3) 0.0086(4) -0.0021(4) O1 0.0752(7) 0.0537(6) 0.0319(4) -0.0046(4) 0.0162(4) -0.0141(5) C2 0.0380(6) 0.0308(5) 0.0300(5) 0.0011(4) 0.0107(4) 0.0002(4) C6 0.0451(7) 0.0343(6) 0.0597(8) 0.0003(5) 0.0129(6) -0.0059(5) C1 0.0362(5) 0.0297(5) 0.0289(5) -0.0008(4) 0.0091(4) -0.0011(4) C3 0.0374(6) 0.0337(5) 0.0274(5) 0.0023(4) 0.0083(4) 0.0018(4) C11 0.0447(6) 0.0362(5) 0.0351(5) 0.0040(4) 0.0142(5) -0.0013(5) C20 0.0596(9) 0.0506(8) 0.0599(8) 0.0168(6) 0.0264(7) 0.0036(6) N1 0.0416(5) 0.0343(5) 0.0263(4) 0.0004(3) 0.0083(4) -0.0007(4) C10 0.0419(6) 0.0294(5) 0.0277(5) 0.0011(4) 0.0101(4) 0.0009(4) C4 0.0348(5) 0.0289(5) 0.0337(5) 0.0022(4) 0.0117(4) 0.0016(4) C17 0.0537(7) 0.0300(5) 0.0393(6) -0.0006(4) 0.0189(5) -0.0039(5) C9 0.0460(7) 0.0350(5) 0.0352(5) 0.0039(4) 0.0093(5) 0.0019(5) C5 0.0426(6) 0.0370(6) 0.0380(6) 0.0007(5) 0.0075(5) -0.0036(5) C19 0.0582(8) 0.0476(7) 0.0354(6) 0.0095(5) 0.0203(6) 0.0038(6) C16 0.0500(8) 0.0462(7) 0.0528(7) -0.0070(6) 0.0203(6) -0.0128(6) C15 0.0416(6) 0.0396(6) 0.0317(5) -0.0019(4) 0.0096(5) 0.0007(5) C13 0.0667(9) 0.0523(7) 0.0323(6) -0.0034(5) 0.0192(6) 0.0038(6) C8 0.0596(8) 0.0404(6) 0.0438(6) 0.0132(5) 0.0185(6) 0.0101(6) C18 0.0408(6) 0.0380(6) 0.0289(5) 0.0044(4) 0.0091(4) 0.0032(4) C7 0.0528(8) 0.0343(6) 0.0653(8) 0.0132(6) 0.0256(7) 0.0041(5) C12 0.0563(8) 0.0461(7) 0.0398(6) 0.0063(5) 0.0246(6) 0.0042(6) _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 C15 1.7745(16) . ? S1 C16 1.8206(17) . ? C14 C13 1.379(2) . ? C14 C15 1.3983(17) . ? O2 C18 1.3379(16) . ? O2 C19 1.4516(15) . ? N2 N1 1.3510(14) . ? N2 C1 1.3765(14) . ? N2 C4 1.4291(15) . ? O1 C18 1.2010(15) . ? C2 C1 1.3787(16) . ? C2 C3 1.4139(15) . ? C2 C17 1.4968(17) . ? C6 C7 1.378(2) . ? C6 C5 1.3837(19) . ? C1 C10 1.4716(16) . ? C3 N1 1.3354(16) . ? C3 C18 1.4779(16) . ? C11 C12 1.3879(18) . ? C11 C10 1.3894(18) . ? C20 C19 1.496(2) . ? C10 C15 1.4098(17) . ? C4 C9 1.3858(17) . ? C4 C5 1.3937(16) . ? C17 C16 1.526(2) . ? C9 C8 1.3897(18) . ? C13 C12 1.384(2) . ? C8 C7 1.383(2) . ? 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 C15 S1 C16 104.26(7) . . ? C13 C14 C15 120.71(12) . . ? C18 O2 C19 115.99(9) . . ? N1 N2 C1 111.68(9) . . ? N1 N2 C4 117.56(9) . . ? C1 N2 C4 130.43(10) . . ? C1 C2 C3 104.47(10) . . ? C1 C2 C17 122.98(10) . . ? C3 C2 C17 132.54(10) . . ? C7 C6 C5 120.69(12) . . ? N2 C1 C2 106.90(10) . . ? N2 C1 C10 127.46(10) . . ? C2 C1 C10 125.39(10) . . ? N1 C3 C2 111.83(10) . . ? N1 C3 C18 116.71(10) . . ? C2 C3 C18 131.46(11) . . ? C12 C11 C10 120.78(12) . . ? C3 N1 N2 105.11(9) . . ? C11 C10 C15 119.28(11) . . ? C11 C10 C1 121.99(10) . . ? C15 C10 C1 118.44(11) . . ? C9 C4 C5 120.40(11) . . ? C9 C4 N2 120.88(10) . . ? C5 C4 N2 118.63(10) . . ? C2 C17 C16 113.03(11) . . ? C4 C9 C8 119.26(11) . . ? C6 C5 C4 119.34(12) . . ? O2 C19 C20 107.58(11) . . ? C17 C16 S1 115.09(9) . . ? C14 C15 C10 119.12(12) . . ? C14 C15 S1 119.39(10) . . ? C10 C15 S1 121.24(9) . . ? C14 C13 C12 120.17(12) . . ? C7 C8 C9 120.54(13) . . ? O1 C18 O2 123.37(11) . . ? O1 C18 C3 124.55(11) . . ? O2 C18 C3 112.07(9) . . ? C6 C7 C8 119.74(12) . . ? C13 C12 C11 119.92(13) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.42 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.266 _refine_diff_density_min -0.267 _refine_diff_density_rms 0.040 _database_code_depnum_ccdc_archive 'CCDC 881015' ####################################################################### # # 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_shelxl #TrackingRef 'CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H16 N2 O2 S' _chemical_formula_weight 336.40 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 16.8526(2) _cell_length_b 9.00520(10) _cell_length_c 27.1364(4) _cell_angle_alpha 90.00 _cell_angle_beta 125.2820(10) _cell_angle_gamma 90.00 _cell_volume 3361.80(7) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6401 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408.0 _exptl_absorpt_coefficient_mu 0.206 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9977 _exptl_absorpt_correction_T_max 0.9979 _exptl_absorpt_process_details '(SADABS; Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker SMART APEXII CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56553 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0283 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.81 _reflns_number_total 6401 _reflns_number_gt 4623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_reduction 'SAINT (Bruker, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0422P)^2^+1.1459P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6401 _refine_ls_number_parameters 435 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.1049 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _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 -1.07307(4) -0.29245(7) -0.88077(3) 0.05771(17) Uani 1 1 d . . . O1 O -0.92460(10) -0.25782(17) -1.03931(6) 0.0575(4) Uani 1 1 d . . . O2 O -1.06654(12) -0.2292(2) -1.05104(7) 0.0806(5) Uani 1 1 d . . . N1 N -0.82417(10) -0.43871(17) -0.87844(6) 0.0409(4) Uani 1 1 d . . . N2 N -0.84340(11) -0.38582(18) -0.93106(7) 0.0441(4) Uani 1 1 d . . . C1 C -0.93593(13) -0.3417(2) -0.96228(8) 0.0419(4) Uani 1 1 d . . . C2 C -0.97651(13) -0.3661(2) -0.92992(8) 0.0411(4) Uani 1 1 d . . . C3 C -0.90318(13) -0.4295(2) -0.87633(8) 0.0398(4) Uani 1 1 d . . . C4 C -0.72732(13) -0.4898(2) -0.83418(8) 0.0409(4) Uani 1 1 d . . . C5 C -0.67214(15) -0.4250(2) -0.77766(9) 0.0519(5) Uani 1 1 d . . . H5 H -0.6970 -0.3468 -0.7680 0.062 Uiso 1 1 calc R . . C6 C -0.57957(16) -0.4781(3) -0.73569(10) 0.0654(6) Uani 1 1 d . . . H6 H -0.5418 -0.4367 -0.6973 0.078 Uiso 1 1 calc R . . C7 C -0.54327(17) -0.5923(3) -0.75083(11) 0.0749(7) Uani 1 1 d . . . H7 H -0.4809 -0.6278 -0.7224 0.090 Uiso 1 1 calc R . . C8 C -0.59813(17) -0.6544(3) -0.80742(11) 0.0740(7) Uani 1 1 d . . . H8 H -0.5725 -0.7307 -0.8174 0.089 Uiso 1 1 calc R . . C9 C -0.69102(15) -0.6038(2) -0.84946(9) 0.0546(5) Uani 1 1 d . . . H9 H -0.7287 -0.6461 -0.8877 0.066 Uiso 1 1 calc R . . C10 C -0.91163(13) -0.4809(2) -0.82811(8) 0.0421(4) Uani 1 1 d . . . C11 C -0.98920(14) -0.4241(2) -0.82786(8) 0.0464(5) Uani 1 1 d . . . C12 C -0.99969(17) -0.4676(3) -0.78275(10) 0.0581(6) Uani 1 1 d . . . H12 H -1.0507 -0.4297 -0.7824 0.070 Uiso 1 1 calc R . . C13 C -0.93569(18) -0.5660(3) -0.73871(10) 0.0642(6) Uani 1 1 d . . . H13 H -0.9426 -0.5922 -0.7082 0.077 Uiso 1 1 calc R . . C14 C -0.86115(17) -0.6261(3) -0.73963(9) 0.0602(6) Uani 1 1 d . . . H14 H -0.8186 -0.6941 -0.7102 0.072 Uiso 1 1 calc R . . C15 C -0.84977(15) -0.5850(2) -0.78429(9) 0.0512(5) Uani 1 1 d . . . H15 H -0.8002 -0.6273 -0.7851 0.061 Uiso 1 1 calc R . . C16 C -1.07676(14) -0.3415(3) -0.94693(9) 0.0513(5) Uani 1 1 d . . . H16A H -1.1149 -0.4310 -0.9650 0.062 Uiso 1 1 calc R . . H16B H -1.1076 -0.2623 -0.9765 0.062 Uiso 1 1 calc R . . C17 C -0.98343(15) -0.2702(2) -1.02186(9) 0.0498(5) Uani 1 1 d . . . C18 C -0.95974(18) -0.1723(3) -1.09378(9) 0.0682(7) Uani 1 1 d . . . H18A H -0.9598 -0.0672 -1.0860 0.082 Uiso 1 1 calc R . . H18B H -1.0256 -0.2018 -1.1256 0.082 Uiso 1 1 calc R . . C19 C -0.8932(2) -0.2023(3) -1.11225(11) 0.0867(9) Uani 1 1 d . . . H19A H -0.9152 -0.1485 -1.1486 0.130 Uiso 1 1 calc R . . H19B H -0.8930 -0.3067 -1.1193 0.130 Uiso 1 1 calc R . . H19C H -0.8285 -0.1709 -1.0807 0.130 Uiso 1 1 calc R . . S2 S -0.42013(4) -0.39029(7) -0.40623(3) 0.06195(17) Uani 1 1 d . . . O3 O -0.31411(10) -0.43907(16) -0.58314(6) 0.0537(4) Uani 1 1 d . . . O4 O -0.23267(10) -0.43409(19) -0.48262(7) 0.0656(4) Uani 1 1 d . . . N3 N -0.52890(11) -0.22937(17) -0.58652(7) 0.0435(4) Uani 1 1 d . . . N4 N -0.46413(11) -0.28621(18) -0.59581(7) 0.0452(4) Uani 1 1 d . . . C20 C -0.39010(13) -0.3328(2) -0.54145(8) 0.0418(4) Uani 1 1 d . . . C21 C -0.40684(13) -0.3061(2) -0.49717(8) 0.0420(4) Uani 1 1 d . . . C22 C -0.49663(13) -0.2400(2) -0.52721(8) 0.0415(4) Uani 1 1 d . . . C23 C -0.61843(14) -0.1724(2) -0.63812(8) 0.0454(5) Uani 1 1 d . . . C24 C -0.61503(17) -0.0514(3) -0.66758(10) 0.0638(6) Uani 1 1 d . . . H24 H -0.5559 -0.0075 -0.6544 0.077 Uiso 1 1 calc R . . C25 C -0.7012(2) 0.0042(3) -0.71732(12) 0.0848(8) Uani 1 1 d . . . H25 H -0.7000 0.0864 -0.7376 0.102 Uiso 1 1 calc R . . C26 C -0.7879(2) -0.0606(4) -0.73686(11) 0.0837(8) Uani 1 1 d . . . H26 H -0.8454 -0.0221 -0.7703 0.100 Uiso 1 1 calc R . . C27 C -0.79063(17) -0.1820(3) -0.70745(12) 0.0756(7) Uani 1 1 d . . . H27 H -0.8498 -0.2262 -0.7211 0.091 Uiso 1 1 calc R . . C28 C -0.70559(15) -0.2387(3) -0.65766(10) 0.0610(6) Uani 1 1 d . . . H28 H -0.7071 -0.3210 -0.6375 0.073 Uiso 1 1 calc R . . C29 C -0.54740(14) -0.1963(2) -0.50021(9) 0.0453(5) Uani 1 1 d . . . C30 C -0.62260(15) -0.0923(2) -0.52559(10) 0.0574(6) Uani 1 1 d . . . H30 H -0.6399 -0.0416 -0.5603 0.069 Uiso 1 1 calc R . . C31 C -0.67167(17) -0.0637(3) -0.49977(12) 0.0704(7) Uani 1 1 d . . . H31 H -0.7219 0.0054 -0.5173 0.084 Uiso 1 1 calc R . . C32 C -0.6462(2) -0.1373(3) -0.44814(13) 0.0785(8) Uani 1 1 d . . . H32 H -0.6812 -0.1213 -0.4319 0.094 Uiso 1 1 calc R . . C33 C -0.56870(19) -0.2347(3) -0.42039(11) 0.0690(7) Uani 1 1 d . . . H33 H -0.5505 -0.2814 -0.3847 0.083 Uiso 1 1 calc R . . C34 C -0.51752(15) -0.2638(2) -0.44518(9) 0.0521(5) Uani 1 1 d . . . C35 C -0.34535(15) -0.3330(3) -0.43077(9) 0.0532(5) Uani 1 1 d . . . H35A H -0.3106 -0.2428 -0.4098 0.064 Uiso 1 1 calc R . . H35B H -0.2978 -0.4096 -0.4209 0.064 Uiso 1 1 calc R . . C36 C -0.30421(14) -0.4065(2) -0.53196(9) 0.0458(5) Uani 1 1 d . . . C37 C -0.23276(15) -0.5196(3) -0.57579(10) 0.0599(6) Uani 1 1 d . . . H37A H -0.2275 -0.6175 -0.5592 0.072 Uiso 1 1 calc R . . H37B H -0.1726 -0.4666 -0.5482 0.072 Uiso 1 1 calc R . . C38 C -0.2499(2) -0.5333(3) -0.63561(11) 0.0829(8) Uani 1 1 d . . . H38A H -0.1944 -0.5789 -0.6310 0.124 Uiso 1 1 calc R . . H38B H -0.2598 -0.4364 -0.6531 0.124 Uiso 1 1 calc R . . H38C H -0.3064 -0.5933 -0.6616 0.124 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 S1 0.0621(4) 0.0669(4) 0.0575(3) 0.0018(3) 0.0422(3) 0.0131(3) O1 0.0582(9) 0.0747(10) 0.0404(8) 0.0119(7) 0.0289(7) -0.0043(8) O2 0.0657(11) 0.1149(15) 0.0591(10) 0.0311(10) 0.0348(9) 0.0330(10) N1 0.0396(8) 0.0503(9) 0.0362(8) 0.0043(7) 0.0238(7) 0.0013(7) N2 0.0452(9) 0.0536(10) 0.0380(9) 0.0044(7) 0.0267(8) 0.0015(8) C1 0.0433(11) 0.0456(11) 0.0376(10) 0.0008(8) 0.0239(9) -0.0003(9) C2 0.0402(10) 0.0466(11) 0.0384(10) 0.0002(8) 0.0238(9) 0.0016(8) C3 0.0404(10) 0.0440(11) 0.0388(10) -0.0008(8) 0.0250(9) 0.0002(8) C4 0.0388(10) 0.0490(11) 0.0376(10) 0.0025(8) 0.0236(9) -0.0014(8) C5 0.0545(13) 0.0569(13) 0.0452(12) -0.0065(10) 0.0293(11) -0.0059(10) C6 0.0488(13) 0.0918(18) 0.0416(12) -0.0062(12) 0.0180(11) -0.0157(13) C7 0.0421(12) 0.112(2) 0.0580(15) 0.0094(15) 0.0219(12) 0.0122(14) C8 0.0583(15) 0.098(2) 0.0629(16) 0.0002(14) 0.0331(13) 0.0238(14) C9 0.0494(12) 0.0673(14) 0.0424(11) -0.0037(10) 0.0237(10) 0.0070(11) C10 0.0462(11) 0.0455(11) 0.0378(10) -0.0021(8) 0.0261(9) -0.0068(9) C11 0.0526(12) 0.0497(11) 0.0442(11) -0.0059(9) 0.0321(10) -0.0072(9) C12 0.0723(15) 0.0625(14) 0.0619(14) -0.0053(11) 0.0516(13) -0.0069(12) C13 0.0891(17) 0.0682(15) 0.0533(14) -0.0016(12) 0.0515(14) -0.0149(13) C14 0.0710(15) 0.0597(14) 0.0484(13) 0.0095(10) 0.0336(12) -0.0052(12) C15 0.0519(12) 0.0560(13) 0.0462(12) 0.0059(10) 0.0285(10) -0.0018(10) C16 0.0469(12) 0.0656(14) 0.0452(11) 0.0019(10) 0.0288(10) 0.0074(10) C17 0.0542(13) 0.0526(12) 0.0419(11) 0.0040(9) 0.0274(10) 0.0027(10) C18 0.0819(17) 0.0716(16) 0.0401(12) 0.0104(11) 0.0289(12) -0.0138(13) C19 0.133(2) 0.0860(19) 0.0654(16) -0.0043(14) 0.0712(18) -0.0270(18) S2 0.0721(4) 0.0661(4) 0.0583(4) 0.0081(3) 0.0438(3) -0.0010(3) O3 0.0506(8) 0.0640(9) 0.0540(9) 0.0040(7) 0.0346(7) 0.0129(7) O4 0.0446(8) 0.0894(12) 0.0509(9) -0.0018(8) 0.0207(8) 0.0118(8) N3 0.0407(9) 0.0482(9) 0.0437(9) 0.0005(7) 0.0256(8) 0.0041(7) N4 0.0437(9) 0.0502(10) 0.0468(10) -0.0003(7) 0.0291(8) 0.0017(7) C20 0.0391(10) 0.0432(11) 0.0441(11) -0.0005(8) 0.0247(9) 0.0005(8) C21 0.0419(11) 0.0423(11) 0.0436(11) -0.0020(8) 0.0256(9) -0.0015(8) C22 0.0455(11) 0.0391(10) 0.0432(11) -0.0042(8) 0.0275(9) -0.0029(8) C23 0.0433(11) 0.0481(11) 0.0430(11) -0.0021(9) 0.0239(9) 0.0049(9) C24 0.0598(14) 0.0664(15) 0.0631(15) 0.0107(12) 0.0343(12) 0.0051(12) C25 0.088(2) 0.092(2) 0.0720(17) 0.0308(15) 0.0444(16) 0.0283(17) C26 0.0616(17) 0.116(2) 0.0520(15) 0.0072(16) 0.0204(13) 0.0316(17) C27 0.0451(14) 0.096(2) 0.0679(16) -0.0128(15) 0.0225(13) 0.0060(13) C28 0.0502(13) 0.0607(14) 0.0662(15) -0.0012(11) 0.0302(12) 0.0018(11) C29 0.0448(11) 0.0436(11) 0.0536(12) -0.0118(9) 0.0320(10) -0.0076(9) C30 0.0556(13) 0.0547(13) 0.0699(15) -0.0106(11) 0.0409(12) -0.0020(10) C31 0.0615(15) 0.0696(16) 0.0962(19) -0.0197(14) 0.0549(15) -0.0020(12) C32 0.0821(18) 0.0890(19) 0.102(2) -0.0297(17) 0.0748(18) -0.0184(16) C33 0.0803(17) 0.0779(17) 0.0757(16) -0.0136(13) 0.0605(15) -0.0148(14) C34 0.0572(13) 0.0524(12) 0.0574(13) -0.0127(10) 0.0392(11) -0.0145(10) C35 0.0496(12) 0.0625(13) 0.0458(12) 0.0027(10) 0.0265(10) -0.0007(10) C36 0.0436(11) 0.0469(11) 0.0489(12) -0.0008(9) 0.0279(10) -0.0014(9) C37 0.0511(12) 0.0655(14) 0.0722(15) -0.0002(12) 0.0407(12) 0.0098(11) C38 0.0801(18) 0.107(2) 0.0746(17) -0.0096(15) 0.0522(15) 0.0187(16) _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 C11 1.766(2) . ? S1 C16 1.8146(19) . ? O1 C17 1.327(2) . ? O1 C18 1.455(2) . ? O2 C17 1.202(2) . ? N1 N2 1.355(2) . ? N1 C3 1.368(2) . ? N1 C4 1.433(2) . ? N2 C1 1.335(2) . ? C1 C2 1.407(2) . ? C1 C17 1.475(3) . ? C2 C3 1.375(2) . ? C2 C16 1.489(3) . ? C3 C10 1.470(2) . ? C4 C9 1.376(3) . ? C4 C5 1.382(3) . ? C5 C6 1.381(3) . ? C5 H5 0.9300 . ? C6 C7 1.375(3) . ? C6 H6 0.9300 . ? C7 C8 1.373(3) . ? C7 H7 0.9300 . ? C8 C9 1.377(3) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C15 1.396(3) . ? C10 C11 1.407(3) . ? C11 C12 1.390(3) . ? C12 C13 1.374(3) . ? C12 H12 0.9300 . ? C13 C14 1.381(3) . ? C13 H13 0.9300 . ? C14 C15 1.383(3) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C18 C19 1.494(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? S2 C34 1.762(2) . ? S2 C35 1.807(2) . ? O3 C36 1.332(2) . ? O3 C37 1.459(2) . ? O4 C36 1.201(2) . ? N3 N4 1.355(2) . ? N3 C22 1.373(2) . ? N3 C23 1.435(2) . ? N4 C20 1.335(2) . ? C20 C21 1.405(3) . ? C20 C36 1.473(3) . ? C21 C22 1.373(3) . ? C21 C35 1.490(3) . ? C22 C29 1.465(2) . ? C23 C24 1.372(3) . ? C23 C28 1.377(3) . ? C24 C25 1.385(3) . ? C24 H24 0.9300 . ? C25 C26 1.364(4) . ? C25 H25 0.9300 . ? C26 C27 1.369(4) . ? C26 H26 0.9300 . ? C27 C28 1.380(3) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.396(3) . ? C29 C34 1.409(3) . ? C30 C31 1.382(3) . ? C30 H30 0.9300 . ? C31 C32 1.375(4) . ? C31 H31 0.9300 . ? C32 C33 1.381(4) . ? C32 H32 0.9300 . ? C33 C34 1.391(3) . ? C33 H33 0.9300 . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C37 C38 1.481(3) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 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 C11 S1 C16 101.26(9) . . ? C17 O1 C18 117.21(17) . . ? N2 N1 C3 112.12(14) . . ? N2 N1 C4 117.36(14) . . ? C3 N1 C4 130.49(15) . . ? C1 N2 N1 104.72(14) . . ? N2 C1 C2 111.60(16) . . ? N2 C1 C17 121.42(17) . . ? C2 C1 C17 126.91(17) . . ? C3 C2 C1 105.12(16) . . ? C3 C2 C16 123.74(17) . . ? C1 C2 C16 131.05(17) . . ? N1 C3 C2 106.43(15) . . ? N1 C3 C10 127.95(16) . . ? C2 C3 C10 125.58(16) . . ? C9 C4 C5 121.22(18) . . ? C9 C4 N1 118.45(17) . . ? C5 C4 N1 120.33(17) . . ? C6 C5 C4 119.0(2) . . ? C6 C5 H5 120.5 . . ? C4 C5 H5 120.5 . . ? C7 C6 C5 119.9(2) . . ? C7 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C8 C7 C6 120.7(2) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C9 120.0(2) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C4 C9 C8 119.2(2) . . ? C4 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? C15 C10 C11 118.60(17) . . ? C15 C10 C3 124.13(17) . . ? C11 C10 C3 117.23(17) . . ? C12 C11 C10 119.51(19) . . ? C12 C11 S1 117.13(16) . . ? C10 C11 S1 123.31(14) . . ? C13 C12 C11 120.8(2) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C12 C13 C14 120.2(2) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C13 C14 C15 119.9(2) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 C10 120.9(2) . . ? C14 C15 H15 119.6 . . ? C10 C15 H15 119.6 . . ? C2 C16 S1 110.20(14) . . ? C2 C16 H16A 109.6 . . ? S1 C16 H16A 109.6 . . ? C2 C16 H16B 109.6 . . ? S1 C16 H16B 109.6 . . ? H16A C16 H16B 108.1 . . ? O2 C17 O1 124.44(19) . . ? O2 C17 C1 123.01(19) . . ? O1 C17 C1 112.55(17) . . ? O1 C18 C19 107.5(2) . . ? O1 C18 H18A 110.2 . . ? C19 C18 H18A 110.2 . . ? O1 C18 H18B 110.2 . . ? C19 C18 H18B 110.2 . . ? H18A C18 H18B 108.5 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C34 S2 C35 101.58(10) . . ? C36 O3 C37 115.14(15) . . ? N4 N3 C22 112.08(15) . . ? N4 N3 C23 117.37(15) . . ? C22 N3 C23 130.54(16) . . ? C20 N4 N3 104.61(15) . . ? N4 C20 C21 111.74(16) . . ? N4 C20 C36 122.09(17) . . ? C21 C20 C36 126.15(17) . . ? C22 C21 C20 105.26(16) . . ? C22 C21 C35 123.15(17) . . ? C20 C21 C35 131.56(17) . . ? C21 C22 N3 106.31(16) . . ? C21 C22 C29 125.52(17) . . ? N3 C22 C29 128.13(17) . . ? C24 C23 C28 121.0(2) . . ? C24 C23 N3 118.57(19) . . ? C28 C23 N3 120.47(19) . . ? C23 C24 C25 118.8(2) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? C26 C25 C24 120.6(3) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C27 120.2(2) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C26 C27 C28 120.1(3) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C23 C28 C27 119.3(2) . . ? C23 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? C30 C29 C34 118.62(18) . . ? C30 C29 C22 123.98(19) . . ? C34 C29 C22 117.40(18) . . ? C31 C30 C29 120.9(2) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C32 C31 C30 120.0(2) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.2(2) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C32 C33 C34 120.7(2) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C33 C34 C29 119.3(2) . . ? C33 C34 S2 117.04(18) . . ? C29 C34 S2 123.61(15) . . ? C21 C35 S2 110.23(14) . . ? C21 C35 H35A 109.6 . . ? S2 C35 H35A 109.6 . . ? C21 C35 H35B 109.6 . . ? S2 C35 H35B 109.6 . . ? H35A C35 H35B 108.1 . . ? O4 C36 O3 123.84(18) . . ? O4 C36 C20 122.70(18) . . ? O3 C36 C20 113.46(17) . . ? O3 C37 C38 108.58(18) . . ? O3 C37 H37A 110.0 . . ? C38 C37 H37A 110.0 . . ? O3 C37 H37B 110.0 . . ? C38 C37 H37B 110.0 . . ? H37A C37 H37B 108.4 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.81 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.276 _refine_diff_density_min -0.257 _refine_diff_density_rms 0.034 _database_code_depnum_ccdc_archive 'CCDC 881793'