2,4,6-TRIHEXYL-1,3,5-TRITHIANE Veldman, Nora; Spek, Anthony L.; Edema, Jilles J.H.; Kellogg, Richard M.

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1 University of Groningen 2,4,6-TRIHEXYL-1,3,5-TRITHIANE Veldman, Nora Spek, Anthony L. Edema, Jilles J.H. Kellogg, Richard M. Published in: Acta Crystallographica Section C: Crystal Structure Communications DOI: /S IMPORTANT NOTE: You are advised to consult the publisher's version (publisher's PDF) if you wish to cite from it. Please check the document version below. Document Version Publisher's PDF, also known as Version of record Publication date: 1995 Link to publication in University of Groningen/UMCG research database Citation for published version (APA): Veldman, N., Spek, A. L., Edema, J. J. H., & Kellogg, R. M. (1995). 2,4,6-TRIHEXYL-1,3,5-TRITHIANE. Acta Crystallographica Section C: Crystal Structure Communications, 51(1), DOI: /S Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons). Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Downloaded from the University of Groningen/UMCG research database (Pure): For technical reasons the number of authors shown on this cover page is limited to 10 maximum. Download date:

2 ############################################################################## ### ### ### Full Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section C. It conforms to the editorial and technical # # requirements of Notes for Authors for Section C, and has been peer # # reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, ]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'PLATON <TABLE ACC> option' _journal_date_recd_electronic _journal_date_accepted _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1995 _journal_volume C51 _journal_issue JAN95 _journal_page_first 88 _journal_page_last 91 _publ_contact_author Dr. A.L. Spek Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan CH Utrecht The Netherlands _publ_contact_author_ spea@xray.chem.ruu.nl _publ_contact_author_fax ' ' _publ_contact_author_phone ' ' _publ_section_title 2,4,6-Trihexyl-1,3,5-trithiane _publ_author_name _publ_author_address 'Veldman, Nora' Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan CH Utrecht The Netherlands 'Spek, Anthony L.' Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan CH Utrecht The Netherlands p. 1

3 'Edema, Jilles J.H.' Laboratory for Organic and Molecular Inorganic Chemistry University of Groningen Nijenborgh AG Groningen The Netherlands 'Kellogg, Richard M.' Laboratory for Organic and Molecular Inorganic Chemistry University of Groningen Nijenborgh AG Groningen The Netherlands data_s778b _chemical_name_systematic '2,4,6-trihexyl-1,3,5-trithiane' _chemical_formula_moiety 'C21 H42 S3' _chemical_formula_sum 'C21 H42 S3' _chemical_formula_weight _symmetry_cell_setting Monoclinic _symmetry_space_group_name_h-m 'P 21' _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a (12) _cell_length_b (3) _cell_length_c (2) _cell_angle_alpha 90 _cell_angle_beta (5) _cell_angle_gamma 90 _cell_volume (3) _cell_formula_units_z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 15.3 _cell_measurement_temperature 150 _exptl_crystal_description transparent _exptl_crystal_colour colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn _exptl_crystal_f_ _exptl_absorpt_coefficient_mu 0.31 _exptl_absorpt_correction_type none _exptl_absorpt_correction_t_min? _exptl_absorpt_correction_t_max? _exptl_special_details? _diffrn_ambient_temperature 150 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength _diffrn_radiation_source 'Rotating anode (Enraf Nonius) 60 kv/150ma' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf Nonius CAD4 Turbo' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 9710 _diffrn_reflns_av_r_equivalents 0.11 _diffrn_reflns_av_sigmai/neti 0.20 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 p. 2

4 _diffrn_reflns_reduction_process Helena (Spek, 1993) _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 3.5 _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l _reflns_number_total 4697 _reflns_number_observed 2159 _reflns_observed_criterion I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_r_factor_all _refine_ls_r_factor_obs _refine_ls_wr_factor_all _refine_ls_wr_factor_obs _refine_ls_goodness_of_fit_all _refine_ls_goodness_of_fit_obs _refine_ls_restrained_s_all _refine_ls_restrained_s_obs _refine_ls_number_reflns 4684 _refine_ls_number_parameters 438 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_weighting_scheme w = 1/[\s^2^(F~o~^2^) + (0.0498P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 _refine_ls_shift/esd_max _refine_ls_shift/esd_mean _refine_diff_density_max _refine_diff_density_min _refine_ls_extinction_method _refine_ls_extinction_coef? _refine_ls_abs_structure_details none 'Flack H D (1983), Acta Cryst. A39, ' _refine_ls_abs_structure_flack 0.0(3) _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 'International Tables Vol C Tables and ' H H 'International Tables Vol C Tables and ' C C 'International Tables Vol C Tables and ' _computing_data_collection locally modified version of CAD-4 Software (Enraf-Nonius, 1989) _computing_cell_refinement 'SET4 (Boer & Duisenberg, 1984)' _computing_data_reduction 'HELENA (Spek, 1993)' _computing_structure_solution 'DIRDIF (Beurskens et al., 1992)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' _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_occupancy S (14) (7) (8) (9) Uani S (14) (8) (8) (10) Uani p. 3

5 S (13) (8) (8) (10) Uani C (5) 0.408(3) (3) 0.023(4) Uani C (5) 0.418(3) (3) 0.019(3) Uani C (5) 0.443(3) (3) 0.017(3) Uani C (6) 0.440(3) (3) 0.027(4) Uani C (5) 0.308(3) (3) 0.024(3) Uani C (6) 0.252(3) (3) 0.033(4) Uani C (6) 0.129(3) (3) 0.026(3) Uani C (6) 0.048(4) (3) 0.031(4) Uani C (6) (3) (4) 0.040(4) Uani C (5) 0.478(3) (3) 0.020(3) Uani C (6) 0.377(3) (3) 0.025(4) Uani C (6) 0.412(3) (3) 0.028(4) Uani C (6) 0.318(3) (3) 0.032(4) Uani C (5) 0.338(4) (3) 0.041(5) Uani C (7) 0.252(5) (4) 0.061(6) Uani C (5) 0.528(3) (3) 0.025(4) Uani C (5) 0.445(3) (3) 0.020(3) Uani C (5) 0.515(3) (3) 0.029(4) Uani C (5) 0.448(3) (3) 0.026(4) Uani C (5) 0.525(3) (3) 0.025(4) Uani C (6) 0.458(3) (3) 0.030(4) Uani S (14) (8) (8) (10) Uani S (14) (7) (9) (11) Uani S (13) (8) (8) (11) Uani C (5) (3) (3) 0.023(4) Uani C (5) (3) (3) 0.016(3) Uani C (5) (3) (3) 0.023(4) Uani C (5) (3) (3) 0.022(3) Uani C (5) 0.064(3) (3) 0.019(3) Uani C (6) 0.120(3) (3) 0.028(4) Uani C (6) 0.245(3) (4) 0.033(4) Uani C (6) 0.319(4) (3) 0.037(4) Uani C (7) 0.434(3) (4) 0.045(5) Uani C (6) (3) (3) 0.025(4) Uani C (6) (3) (3) 0.027(4) Uani C (6) (3) (3) 0.032(4) Uani C (5) 0.040(3) (3) 0.032(4) Uani C (6) 0.007(3) (3) 0.034(4) Uani C (6) 0.097(5) (3) 0.056(5) Uani C (5) (4) (3) 0.024(4) Uani C (5) (3) (3) 0.020(3) Uani C (5) (3) (3) 0.025(4) Uani C (6) (3) (3) 0.030(4) Uani C (5) (3) (3) 0.031(4) Uani C (6) (3) (4) 0.044(5) Uani H (5) 0.178(3) (3) Uiso H (5) 0.184(3) (3) Uiso H (5) 0.208(3) (3) Uiso H7A (6) 0.665(3) (3) Uiso H7B (6) 0.324(3) (3) Uiso H8A (5) 0.461(3) (3) Uiso H8B (5) 0.108(3) (3) Uiso H9A (6) 0.098(3) (3) Uiso H9B (6) 0.452(3) (3) Uiso H10A (6) (3) (3) Uiso H10B (6) 0.290(3) (3) Uiso H11A (6) (4) (3) Uiso H11B (6) 0.242(4) (3) Uiso H12A 0.819(3) 0.082(5) (16) Uiso H12B (7) (16) (13) Uiso H12C 0.815(3) (12) (6) Uiso H13A (5) 0.706(3) (3) Uiso H13B (5) 0.367(3) (3) Uiso H14A (6) 0.503(3) (3) Uiso H14B (6) 0.153(3) (3) Uiso H15A (6) 0.634(3) (3) Uiso H15B (6) 0.279(3) (3) Uiso H16A (6) 0.456(3) (3) Uiso H16B (6) 0.099(3) (3) Uiso H17A (5) 0.556(4) (3) Uiso H17B (5) 0.197(4) (3) Uiso p. 4

6 H18A (11) 0.24(2) (8) Uiso H18B 0.842(4) 0.412(13) (16) Uiso H18C 0.856(5) 0.046(11) (10) Uiso H19A (5) 0.758(3) (3) Uiso H19B (5) 0.420(3) (3) Uiso H20A (5) 0.565(3) (3) Uiso H20B (5) 0.218(3) (3) Uiso H21A (5) 0.739(3) (3) Uiso H21B (5) 0.386(3) (3) Uiso H22A (5) 0.574(3) (3) Uiso H22B (5) 0.223(3) (3) Uiso H23A (5) 0.751(3) (3) Uiso H23B (5) 0.401(3) (3) Uiso H24A 0.326(3) 0.232(4) (14) Uiso H24B (10) 0.526(15) (9) Uiso H24C 0.344(2) 0.574(12) (7) Uiso H (5) 0.207(3) (3) Uiso H (5) 0.193(3) (3) Uiso H (5) 0.159(3) (3) Uiso H25A (5) (3) (3) Uiso H25B (5) 0.084(3) (3) Uiso H26A (5) (3) (3) Uiso H26B (5) 0.263(3) (3) Uiso H27A (6) (3) (3) Uiso H27B (6) 0.272(3) (3) Uiso H28A (6) 0.087(3) (4) Uiso H28B (6) 0.439(3) (4) Uiso H29A (6) 0.127(4) (3) Uiso H29B (6) 0.482(4) (3) Uiso H30A (7) 0.492(18) (11) Uiso H30B 0.342(3) 0.266(7) (17) Uiso H30C 0.345(4) 0.619(12) (9) Uiso H31A (6) (3) (3) Uiso H31B (6) 0.002(3) (3) Uiso H32A (6) (3) (3) Uiso H32B (6) 0.219(3) (3) Uiso H33A (6) 0.087(3) (3) Uiso H33B (6) (3) (3) Uiso H34A (5) (3) (3) Uiso H34B (5) 0.261(3) (3) Uiso H35A (6) (3) (3) Uiso H35B (6) 0.142(3) (3) Uiso H36A (17) 0.07(2) (5) Uiso H36B 0.333(4) 0.317(8) (12) Uiso H36C 0.306(3) (14) (15) Uiso H37A (5) (4) (3) Uiso H37B (5) (4) (3) Uiso H38A (5) (3) (3) Uiso H38B (5) 0.174(3) (3) Uiso H39A (5) (3) (3) Uiso H39B (5) (3) (3) Uiso H40A (6) (3) (3) Uiso H40B (6) 0.152(3) (3) Uiso H41A (5) (3) (3) Uiso H41B (5) (3) (3) Uiso H42A (3) (12) (9) Uiso H42B (6) (18) (8) Uiso H42C (3) 0.141(8) (15) Uiso _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 S (13) 0.017(2) (15) (15) (10) (14) S (13) 0.022(2) 0.026(2) (15) (11) (15) S (13) 0.021(2) 0.026(2) 0.004(2) (11) 0.001(2) C (6) 0.011(6) 0.039(7) 0.004(5) 0.007(5) (5) C (6) 0.011(6) 0.021(6) (5) 0.000(5) (5) C (5) 0.011(6) 0.025(6) (5) 0.003(4) 0.003(5) p. 5

7 C (7) 0.026(7) 0.016(6) (6) 0.002(5) 0.000(5) C (5) 0.015(6) 0.036(6) (6) 0.004(4) 0.010(6) C (7) 0.027(8) 0.033(7) (7) (5) 0.006(6) C (6) 0.017(6) 0.028(6) 0.004(6) (5) (5) C (6) 0.031(7) 0.024(6) (7) (5) 0.002(6) C (8) 0.031(8) 0.038(7) 0.009(7) (6) 0.000(6) C (5) 0.021(7) 0.028(6) 0.003(5) 0.006(4) (5) C (6) 0.009(7) 0.044(7) (10) 0.004(5) (5) C (6) 0.030(7) 0.033(7) (6) 0.007(5) 0.001(5) C (6) 0.020(7) 0.045(7) 0.003(7) 0.006(5) 0.002(7) C (6) 0.066(10) 0.036(7) (7) 0.013(5) (8) C (9) 0.077(13) 0.040(8) (10) 0.005(6) 0.011(9) C (6) 0.014(7) 0.044(7) 0.000(6) (5) (6) C (6) 0.014(6) 0.021(6) 0.000(5) 0.010(5) (5) C (5) 0.034(9) 0.037(7) 0.008(6) 0.001(5) 0.011(6) C (6) 0.016(6) 0.037(7) (5) (5) 0.002(5) C (6) 0.018(7) 0.033(6) (5) (5) 0.001(5) C (6) 0.031(7) 0.032(7) 0.004(6) 0.003(5) (5) S (13) 0.016(2) 0.028(2) (15) (11) 0.003(2) S (14) 0.019(2) 0.031(2) (15) (11) 0.002(2) S (14) 0.019(2) 0.026(2) 0.000(2) (11) (15) C (5) 0.017(7) 0.039(7) 0.010(5) 0.001(5) 0.003(5) C (6) 0.012(6) 0.015(6) (5) (4) (4) C (6) 0.009(6) 0.032(7) 0.005(6) 0.011(5) 0.001(5) C (5) 0.017(6) 0.038(7) (5) (5) 0.007(5) C (5) 0.011(6) 0.027(6) (5) 0.005(4) 0.013(6) C (7) 0.019(7) 0.022(6) (6) (5) 0.008(5) C (6) 0.025(8) 0.056(8) 0.000(6) 0.008(5) 0.004(6) C (7) 0.033(8) 0.037(7) (7) 0.010(5) 0.011(7) C (9) 0.039(9) 0.037(8) 0.004(7) 0.012(6) (6) C (6) 0.021(7) 0.024(6) 0.004(5) (5) (5) C (6) 0.019(7) 0.035(7) (5) 0.006(5) 0.003(5) C (7) 0.018(7) 0.042(8) (6) 0.016(6) 0.015(6) C (6) 0.032(7) 0.039(7) 0.002(6) (5) 0.010(7) C (7) 0.039(9) 0.026(6) 0.000(6) 0.009(5) 0.001(6) C (8) 0.079(11) 0.030(7) 0.013(10) 0.001(6) 0.014(9) C (5) 0.029(8) 0.032(6) 0.001(6) (4) 0.002(6) C (6) 0.016(6) 0.025(6) 0.005(5) (4) (5) C (6) 0.013(7) 0.041(7) 0.003(5) (5) 0.005(5) C (6) 0.028(7) 0.037(7) (6) 0.010(5) 0.002(6) C (6) 0.038(9) 0.035(7) (6) (5) 0.004(6) C (7) 0.049(9) 0.057(8) (7) 0.017(6) (7) _geom_special_details Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C (10) yes S1 C (10) yes S2 C (10) yes S2 C (10) yes S3 C (10) yes S3 C (10) yes C1 C (13) no C2 C (13) no C3 C (13) no C7 C (14) no C8 C (13) no C9 C (14) no C10 C (14) no C11 C (16) no C13 C (14) no p. 6

8 C14 C (14) no C15 C (14) no C16 C (13) no C17 C (16) no C19 C (13) no C20 C (13) no C21 C (13) no C22 C (13) no C23 C (14) no C1 H (18) no C2 H (18) no C3 H (18) no C7 H7A (18) no C7 H7B (16) no C8 H8A (15) no C8 H8B (17) no C9 H9A (16) no C9 H9B (17) no C10 H10A (17) no C10 H10B (17) no C11 H11A (2) no C11 H11B (2) no C12 H12A (4) no C12 H12B (4) no C12 H12C (5) no C13 H13A (18) no C13 H13B (14) no C14 H14A (16) no C14 H14B (18) no C15 H15A (18) no C15 H15B (16) no C16 H16A (16) no C16 H16B (18) no C17 H17A (2) no C17 H17B (18) no C18 H18A (3) no C18 H18B (7) no C18 H18C (6) no C19 H19A (18) no C19 H19B (14) no C20 H20A (14) no C20 H20B (18) no C21 H21A (18) no C21 H21B (15) no C22 H22A (15) no C22 H22B (18) no C23 H23A (18) no C23 H23B (15) no C24 H24A (2) no C24 H24B (3) no C24 H24C (3) no S4 C (10) yes S4 C (10) yes S5 C (10) yes S5 C (10) yes S6 C (10) yes S6 C (10) yes C4 C (13) no C5 C (14) no C6 C (13) no C25 C (13) no C26 C (13) no C27 C (16) no C28 C (16) no C29 C (16) no C31 C (14) no C32 C (14) no C33 C (14) no C34 C (13) no C35 C (15) no C37 C (14) no C38 C (13) no p. 7

9 C39 C (13) no C40 C (14) no C41 C (15) no C4 H (18) no C5 H (18) no C6 H (18) no C25 H25A (18) no C25 H25B (15) no C26 H26A (15) no C26 H26B (17) no C27 H27A (17) no C27 H27B (16) no C28 H28A (17) no C28 H28B (17) no C29 H29A (2) no C29 H29B (2) no C30 H30A (3) no C30 H30B (4) no C30 H30C (6) no C31 H31A (18) no C31 H31B (16) no C32 H32A (16) no C32 H32B (18) no C33 H33A (16) no C33 H33B (18) no C34 H34A (15) no C34 H34B (18) no C35 H35A (18) no C35 H35B (16) no C36 H36A (3) no C36 H36B (4) no C36 H36C (6) no C37 H37A (2) no C37 H37B (15) no C38 H38A (14) no C38 H38B (18) no C39 H39A (18) no C39 H39B (14) no C40 H40A (15) no C40 H40B (18) no C41 H41A (18) no C41 H41B (14) no C42 H42A (4) no C42 H42B (17) no C42 H42C (4) no _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 S1 C (5) yes C1 S2 C (5) yes C2 S3 C (5) yes S1 C1 S (6) yes S1 C1 C (7) yes S2 C1 C (7) yes S2 C2 S (6) yes S2 C2 C (7) yes S3 C2 C (7) yes S1 C3 S (6) yes S1 C3 C (7) yes S3 C3 C (7) yes C1 C7 C (8) no C7 C8 C (8) no C8 C9 C (9) no C9 C10 C (9) no C10 C11 C (9) no C2 C13 C (8) no p. 8

10 C13 C14 C (9) no C14 C15 C (9) no C15 C16 C (9) no C16 C17 C (9) no C3 C19 C (8) no C19 C20 C (8) no C20 C21 C (8) no C21 C22 C (8) no C22 C23 C (8) no S1 C1 H (9) no S2 C1 H (9) no C7 C1 H (11) no S2 C2 H (9) no S3 C2 H (9) no C13 C2 H (11) no S1 C3 H (9) no S3 C3 H (9) no C19 C3 H (10) no C1 C7 H7A (11) no C1 C7 H7B (10) no C8 C7 H7A (11) no C8 C7 H7B (11) no H7A C7 H7B (14) no C7 C8 H8A (12) no C7 C8 H8B (10) no C9 C8 H8A (10) no C9 C8 H8B (12) no H8A C8 H8B (12) no C8 C9 H9A (10) no C8 C9 H9B (12) no C10 C9 H9A (12) no C10 C9 H9B (10) no H9A C9 H9B (14) no C9 C10 H10A (10) no C9 C10 H10B (12) no C11 C10 H10A (13) no C11 C10 H10B (11) no H10A C10 H10B (14) no C10 C11 H11A (10) no C10 C11 H11B (14) no C12 C11 H11A (15) no C12 C11 H11B (11) no H11A C11 H11B (15) no C11 C12 H12A (3) no C11 C12 H12B (19) no C11 C12 H12C (2) no H12A C12 H12B (4) no H12A C12 H12C (4) no H12B C12 H12C (5) no C2 C13 H13A (11) no C2 C13 H13B (11) no C14 C13 H13A (11) no C14 C13 H13B (11) no H13A C13 H13B (13) no C13 C14 H14A (11) no C13 C14 H14B (11) no C15 C14 H14A (11) no C15 C14 H14B (11) no H14A C14 H14B (14) no C14 C15 H15A (11) no C14 C15 H15B (11) no C16 C15 H15A (11) no C16 C15 H15B (11) no H15A C15 H15B (14) no C15 C16 H16A (11) no C15 C16 H16B (11) no C17 C16 H16A (11) no C17 C16 H16B (12) no H16A C16 H16B (14) no C16 C17 H17A (13) no C16 C17 H17B (12) no C18 C17 H17A (13) no p. 9

11 C18 C17 H17B (14) no H17A C17 H17B (14) no C17 C18 H18A (2) no C17 C18 H18B (3) no C17 C18 H18C (3) no H18A C18 H18B (5) no H18A C18 H18C (6) no H18B C18 H18C (6) no C3 C19 H19A (11) no C3 C19 H19B (11) no C20 C19 H19A (11) no C20 C19 H19B (11) no H19A C19 H19B (13) no C19 C20 H20A (11) no C19 C20 H20B (11) no C21 C20 H20A (11) no C21 C20 H20B (11) no H20A C20 H20B (13) no C20 C21 H21A (11) no C20 C21 H21B (11) no C22 C21 H21A (11) no C22 C21 H21B (11) no H21A C21 H21B (13) no C21 C22 H22A (11) no C21 C22 H22B (11) no C23 C22 H22A (11) no C23 C22 H22B (11) no H22A C22 H22B (13) no C22 C23 H23A (11) no C22 C23 H23B (11) no C24 C23 H23A (11) no C24 C23 H23B (11) no H23A C23 H23B (13) no C23 C24 H24A (3) no C23 C24 H24B (2) no C23 C24 H24C (2) no H24A C24 H24B (5) no H24A C24 H24C (4) no H24B C24 H24C (4) no C4 S4 C (5) yes C4 S5 C (5) yes C5 S6 C (5) yes S4 C4 S (6) yes S4 C4 C (7) yes S5 C4 C (7) yes S5 C5 S (6) yes S5 C5 C (7) yes S6 C5 C (7) yes S4 C6 S (6) yes S4 C6 C (7) yes S6 C6 C (7) yes C4 C25 C (8) no C25 C26 C (8) no C26 C27 C (9) no C27 C28 C (9) no C28 C29 C (9) no C5 C31 C (9) no C31 C32 C (9) no C32 C33 C (9) no C33 C34 C (8) no C34 C35 C (9) no C6 C37 C (9) no C37 C38 C (8) no C38 C39 C (8) no C39 C40 C (8) no C40 C41 C (8) no S4 C4 H (9) no S5 C4 H (9) no C25 C4 H (11) no S5 C5 H (9) no S6 C5 H (9) no C31 C5 H (11) no p. 10

12 S4 C6 H (9) no S6 C6 H (9) no C37 C6 H (11) no C4 C25 H25A (11) no C4 C25 H25B (10) no C26 C25 H25A (11) no C26 C25 H25B (11) no H25A C25 H25B (12) no C25 C26 H26A (12) no C25 C26 H26B (10) no C27 C26 H26A (10) no C27 C26 H26B (12) no H26A C26 H26B (12) no C26 C27 H27A (12) no C26 C27 H27B (10) no C28 C27 H27A (10) no C28 C27 H27B (12) no H27A C27 H27B (14) no C27 C28 H28A (13) no C27 C28 H28B (13) no C29 C28 H28A (13) no C29 C28 H28B (14) no H28A C28 H28B (14) no C28 C29 H29A (14) no C28 C29 H29B (11) no C30 C29 H29A (11) no C30 C29 H29B (15) no H29A C29 H29B (15) no C29 C30 H30A (2) no C29 C30 H30B (3) no C29 C30 H30C (2) no H30A C30 H30B (5) no H30A C30 H30C (5) no H30B C30 H30C (5) no C5 C31 H31A (11) no C5 C31 H31B (11) no C32 C31 H31A (11) no C32 C31 H31B (11) no H31A C31 H31B (14) no C31 C32 H32A (11) no C31 C32 H32B (11) no C33 C32 H32A (11) no C33 C32 H32B (11) no H32A C32 H32B (14) no C32 C33 H33A (11) no C32 C33 H33B (11) no C34 C33 H33A (11) no C34 C33 H33B (11) no H33A C33 H33B (14) no C33 C34 H34A (11) no C33 C34 H34B (11) no C35 C34 H34A (11) no C35 C34 H34B (11) no H34A C34 H34B (12) no C34 C35 H35A (11) no C34 C35 H35B (11) no C36 C35 H35A (12) no C36 C35 H35B (12) no H35A C35 H35B (14) no C35 C36 H36A (2) no C35 C36 H36B (3) no C35 C36 H36C (3) no H36A C36 H36B (6) no H36A C36 H36C (5) no H36B C36 H36C (5) no C6 C37 H37A (12) no C6 C37 H37B (12) no C38 C37 H37A (11) no C38 C37 H37B (12) no H37A C37 H37B (15) no C37 C38 H38A (11) no C37 C38 H38B (11) no p. 11

13 C39 C38 H38A (11) no C39 C38 H38B (11) no H38A C38 H38B (13) no C38 C39 H39A (11) no C38 C39 H39B (11) no C40 C39 H39A (11) no C40 C39 H39B (11) no H39A C39 H39B (13) no C39 C40 H40A (12) no C39 C40 H40B (11) no C41 C40 H40A (12) no C41 C40 H40B (12) no H40A C40 H40B (13) no C40 C41 H41A (11) no C40 C41 H41B (11) no C42 C41 H41A (11) no C42 C41 H41B (11) no H41A C41 H41B (13) no C41 C42 H42A (3) no C41 C42 H42B (2) no C41 C42 H42C (3) no H42A C42 H42B (5) no H42A C42 H42C (4) no H42B C42 H42C (5) no _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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C3 S1 C1 S (7) no C3 S1 C1 C (8) no C1 S1 C3 S (7) no C1 S1 C3 C (8) no C2 S2 C1 S (7) no C2 S2 C1 C (8) no C1 S2 C2 S (7) no C1 S2 C2 C (8) no C3 S3 C2 S (7) no C3 S3 C2 C (8) no C2 S3 C3 S (7) no C2 S3 C3 C (8) no S1 C1 C7 C (12) no S2 C1 C7 C (8) no S2 C2 C13 C (9) no S3 C2 C13 C (13) no S1 C3 C19 C (13) no S3 C3 C19 C (9) no C1 C7 C8 C (10) no C7 C8 C9 C (11) no C8 C9 C10 C (11) no C9 C10 C11 C (11) no C2 C13 C14 C (10) no C13 C14 C15 C (10) no C14 C15 C16 C (11) no C15 C16 C17 C (14) no C3 C19 C20 C (10) no C19 C20 C21 C (10) no C20 C21 C22 C (10) no C21 C22 C23 C (10) no C6 S4 C4 S (7) no C6 S4 C4 C (8) no C4 S4 C6 S (7) no C4 S4 C6 C (9) no C5 S5 C4 S (7) no C5 S5 C4 C (9) no C4 S5 C5 S (7) no p. 12

14 C4 S5 C5 C (8) no C6 S6 C5 S (7) no C6 S6 C5 C (8) no C5 S6 C6 S (7) no C5 S6 C6 C (9) no S4 C4 C25 C (13) no S5 C4 C25 C (9) no S5 C5 C31 C (8) no S6 C5 C31 C (12) no S4 C6 C37 C (14) no S6 C6 C37 C (9) no C4 C25 C26 C (11) no C25 C26 C27 C (11) no C26 C27 C28 C (11) no C27 C28 C29 C (12) no C5 C31 C32 C (10) no C31 C32 C33 C (11) no C32 C33 C34 C (10) no C33 C34 C35 C (12) no C6 C37 C38 C (11) no C37 C38 C39 C (11) no C38 C39 C40 C (11) no C39 C40 C41 C (10) no p. 13