#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/66/1516674.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1516674 loop_ _publ_author_name 'Rudebusch, Gabriel E.' 'Fix, Aaron G.' 'Henthorn, Hillary A.' 'Vonnegut, Chris L.' 'Zakharov, Lev N.' 'Haley, Michael M.' _publ_section_title ; Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials ; _journal_issue 9 _journal_name_full 'Chemical Science' _journal_page_first 3627 _journal_paper_doi 10.1039/C4SC01432D _journal_volume 5 _journal_year 2014 _chemical_formula_sum 'C20 H8 O2 S2' _chemical_formula_weight 344.38 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 111.93(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.983(4) _cell_length_b 3.9148(12) _cell_length_c 14.969(4) _cell_measurement_temperature 100(2) _cell_volume 705.8(4) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.929 _diffrn_measured_fraction_theta_max 0.967 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0777 _diffrn_reflns_av_unetI/netI 0.0730 _diffrn_reflns_Laue_measured_fraction_full 0.929 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 3991 _diffrn_reflns_point_group_measured_fraction_full 0.929 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 65.971 _diffrn_reflns_theta_min 3.670 _exptl_absorpt_coefficient_mu 3.500 _exptl_crystal_density_diffrn 1.621 _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.536 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.129 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1188 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0848 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1615P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2128 _refine_ls_wR_factor_ref 0.2292 _reflns_Friedel_coverage 0.000 _reflns_number_gt 870 _reflns_number_total 1188 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4sc01432d2.cif _cod_data_source_block cu_mh121_0m _cod_depositor_comments 'Adding full bibliography for 1516669--1516674.cif.' _cod_original_cell_volume 705.7(4) _cod_database_code 1516674 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.571 _shelx_estimated_absorpt_t_max 0.933 _shelxl_version_number 2013-4 _shelx_res_file ; TITL cu_mh121_0m in P2(1)/c CELL 1.54178 12.9827 3.9148 14.9690 90.000 111.935 90.000 ZERR 4.00 0.0037 0.0012 0.0036 0.000 0.021 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H O S UNIT 40 16 4 4 OMIT -3 132 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 CONF HTAB TEMP -173 size 0.02 0.04 0.18 WGHT 0.161500 FVAR 0.27862 S1 4 0.002625 0.934953 0.140431 11.00000 0.02646 0.03372 = 0.02022 0.00164 0.01021 0.00140 O1 3 0.240184 0.509201 0.288100 11.00000 0.03748 0.04583 = 0.02136 0.00039 0.01073 0.00054 C1 1 0.121293 0.749820 0.134962 11.00000 0.02146 0.02900 = 0.02434 0.00267 0.00855 -0.00059 C2 1 0.218017 0.567756 0.203241 11.00000 0.02603 0.03280 = 0.02285 -0.00358 0.00814 -0.00583 C3 1 0.285497 0.477872 0.143682 11.00000 0.02740 0.02940 = 0.02544 -0.00195 0.00893 -0.00722 C4 1 0.385506 0.308723 0.171792 11.00000 0.03166 0.02956 = 0.02295 -0.00221 0.00776 -0.00632 AFIX 43 H4A 2 0.422479 0.234750 0.236389 11.00000 -1.20000 AFIX 0 C5 1 0.430931 0.249421 0.101502 11.00000 0.02549 0.03608 = 0.03355 -0.00322 0.00996 -0.00112 AFIX 43 H5A 2 0.500157 0.135008 0.118395 11.00000 -1.20000 AFIX 0 C6 1 0.374761 0.357891 0.007131 11.00000 0.03071 0.03294 = 0.03681 -0.00821 0.01976 -0.00670 AFIX 43 H6A 2 0.405956 0.313020 -0.039860 11.00000 -1.20000 AFIX 0 C7 1 0.274532 0.529577 -0.019827 11.00000 0.03070 0.03680 = 0.01963 -0.00322 0.00963 -0.00925 AFIX 43 H7A 2 0.237058 0.601381 -0.084563 11.00000 -1.20000 AFIX 0 C8 1 0.229885 0.594785 0.049063 11.00000 0.02544 0.02562 = 0.02649 0.00161 0.00992 -0.00385 C9 1 0.127774 0.768491 0.045129 11.00000 0.02756 0.03010 = 0.02297 -0.00495 0.00886 -0.00907 C10 1 0.038206 0.942745 -0.020783 11.00000 0.02822 0.02446 = 0.02371 -0.00252 0.01267 -0.00581 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM cu_mh121_0m in P2(1)/c REM R1 = 0.0848 for 870 Fo > 4sig(Fo) and 0.1084 for all 1188 data REM 109 parameters refined using 0 restraints END WGHT 0.1605 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.536, deepest hole -0.543, 1-sigma level 0.129 Q1 1 0.0223 1.0463 0.1001 11.00000 0.05 0.54 Q2 1 0.0241 1.0952 0.0145 11.00000 0.05 0.51 Q3 1 -0.0150 1.0468 0.1740 11.00000 0.05 0.50 Q4 1 0.0631 0.7755 0.1323 11.00000 0.05 0.47 Q5 1 0.3516 0.4582 0.1834 11.00000 0.05 0.41 Q6 1 0.1752 0.7014 0.0432 11.00000 0.05 0.40 Q7 1 0.2070 0.4394 0.2560 11.00000 0.05 0.40 Q8 1 0.2827 0.0905 0.0402 11.00000 0.05 0.39 Q9 1 -0.0347 0.8036 0.1515 11.00000 0.05 0.38 Q10 1 0.0258 1.4133 -0.0374 11.00000 0.05 0.38 Q11 1 -0.0510 0.7811 0.2408 11.00000 0.05 0.38 Q12 1 0.2402 0.1731 -0.0911 11.00000 0.05 0.37 Q13 1 0.2271 0.5999 0.3404 11.00000 0.05 0.36 Q14 1 0.0935 0.6644 0.0840 11.00000 0.05 0.36 Q15 1 -0.0861 0.7258 -0.0819 11.00000 0.05 0.36 Q16 1 0.0462 1.0877 0.2779 11.00000 0.05 0.34 Q17 1 0.3794 -0.1120 -0.0189 11.00000 0.05 0.33 Q18 1 0.0298 0.5968 0.2418 11.00000 0.05 0.33 Q19 1 0.1385 0.9268 0.2497 11.00000 0.05 0.32 Q20 1 0.3205 0.3557 0.3009 11.00000 0.05 0.32 ; _shelx_res_checksum 5966 _shelx_hkl_file ; 1 0 0 158.69 6.40 2 0 0 9.47 1.19 2 0 0 9.60 1.00 3 0 0 210.37 6.93 3 0 0 198.11 8.61 4 0 0 316.60 10.40 4 0 0 314.47 12.93 -4 0 0 309.50 12.01 -5 0 0 272.78 10.61 5 0 0 271.55 11.44 -6 0 0 22.81 2.95 -7 0 0 116.47 5.54 -8 0 0 310.25 12.39 -9 0 0 73.22 4.86 10 0 0 22.58 1.91 10 0 0 16.39 1.65 10 0 0 19.12 2.18 11 0 0 4.27 1.71 11 0 0 4.16 1.90 11 0 0 2.29 1.50 12 0 0 2.23 1.57 12 0 0 -0.04 1.79 13 0 0 11.78 1.58 14 0 0 27.41 2.03 0 -1 0 -0.74 1.53 -1 -1 0 16.96 2.48 1 -1 0 20.99 2.42 2 -1 0 575.57 18.91 -2 -1 0 592.52 21.81 2 -1 0 595.65 23.51 -3 -1 0 73.75 3.93 3 -1 0 70.40 4.22 3 -1 0 75.71 3.59 -4 -1 0 20.37 2.90 4 -1 0 18.90 1.87 4 -1 0 19.81 2.32 -5 -1 0 1.19 1.96 5 -1 0 0.23 2.11 5 -1 0 0.66 1.65 6 -1 0 25.50 3.08 6 -1 0 24.83 3.86 -6 -1 0 29.11 3.46 -7 -1 0 5.53 2.38 7 -1 0 3.29 2.69 -8 -1 0 14.19 2.72 8 -1 0 15.65 2.82 -8 1 0 9.84 3.34 9 -1 0 13.26 1.53 9 -1 0 13.42 2.10 9 -1 0 10.24 1.64 9 1 0 14.37 1.69 -9 1 0 13.59 1.75 9 1 0 14.05 2.07 9 1 0 13.69 2.58 10 -1 0 24.78 1.95 10 -1 0 21.89 1.79 10 -1 0 22.43 2.63 10 1 0 22.81 1.94 10 1 0 21.75 3.00 10 1 0 22.86 2.60 -10 1 0 22.71 2.07 11 -1 0 1.12 1.86 11 -1 0 4.24 1.62 11 -1 0 1.85 1.69 11 1 0 4.03 1.97 11 1 0 1.54 1.62 -11 1 0 1.53 1.82 12 -1 0 1.66 1.68 12 -1 0 0.78 1.71 -12 1 0 1.11 1.84 12 1 0 -0.64 1.55 12 1 0 0.53 1.79 13 -1 0 -1.84 1.55 -13 -1 0 0.23 1.62 13 1 0 0.81 1.54 -13 1 0 1.25 1.48 14 1 0 5.68 1.24 0 -2 0 93.35 4.78 1 -2 0 91.49 4.70 -1 -2 0 89.75 4.64 1 -2 0 94.34 4.28 2 -2 0 32.87 3.04 -2 -2 0 31.61 3.09 -3 -2 0 123.58 5.84 3 -2 0 131.26 5.22 -4 -2 0 576.00 21.81 -5 -2 0 34.87 3.98 5 2 0 29.25 3.20 -6 -2 0 10.48 3.27 7 -2 0 1.51 1.39 7 2 0 0.79 1.82 7 2 0 -0.21 1.68 7 2 0 3.51 3.67 8 -2 0 9.49 1.60 8 2 0 8.47 2.22 8 2 0 11.40 1.92 9 -2 0 2.35 1.51 9 2 0 4.16 2.13 9 2 0 3.73 2.60 9 2 0 1.60 1.85 10 -2 0 2.29 1.54 10 2 0 4.06 1.76 10 2 0 6.74 2.70 10 2 0 5.91 1.92 11 -2 0 12.57 1.63 11 2 0 15.10 2.00 11 2 0 12.72 2.60 11 2 0 10.99 1.72 12 -2 0 12.26 1.50 12 2 0 12.74 2.33 -12 2 0 11.10 1.64 12 2 0 11.22 1.61 13 -2 0 7.29 1.08 13 2 0 10.04 1.35 -13 2 0 7.82 1.26 0 -3 0 -4.77 2.96 0 -3 0 -1.93 2.39 0 3 0 -0.30 1.59 -1 -3 0 5.53 3.09 -1 -3 0 5.87 2.41 -1 3 0 5.79 1.47 -2 3 0 5.51 1.52 2 3 0 5.33 2.25 -3 3 0 4.23 1.49 3 3 0 8.75 2.21 -4 3 0 2.95 1.61 4 3 0 5.57 2.14 5 3 0 47.40 3.24 -5 3 0 47.40 3.04 5 3 0 39.80 2.89 6 3 0 28.52 2.94 -6 3 0 28.99 2.37 6 3 0 25.55 2.01 7 3 0 1.50 2.14 -7 3 0 1.25 1.99 7 3 0 4.16 1.72 8 3 0 -3.18 1.70 -8 3 0 -2.04 1.86 8 3 0 -2.22 2.09 -9 3 0 -1.50 1.81 9 3 0 1.35 1.58 9 3 0 -2.85 2.57 9 3 0 1.65 1.95 10 3 0 2.24 1.30 -10 3 0 1.84 1.62 10 3 0 3.30 1.71 10 3 0 -1.72 2.72 -11 3 0 1.70 1.19 0 4 0 9.08 2.04 1 4 0 1.06 1.82 -1 4 0 0.65 1.44 -1 4 0 -1.18 1.90 2 4 0 1.01 1.75 -2 4 0 0.58 1.49 -2 4 0 -0.31 2.07 3 4 0 -0.68 1.76 -3 4 0 3.82 1.61 4 4 0 0.57 1.89 -4 4 0 -0.41 1.64 -5 4 0 8.62 1.83 5 4 0 6.42 1.95 -6 4 0 4.83 1.67 6 4 0 3.34 1.83 -7 4 0 13.73 1.54 7 4 0 18.39 1.99 7 4 0 11.58 2.61 14 0 -1 -0.52 1.18 13 0 -1 -0.47 1.49 13 0 -1 -0.85 1.74 -12 0 1 -0.12 1.66 12 0 -1 -1.42 1.56 12 0 -1 -3.10 1.59 12 0 -1 0.31 1.88 11 0 -1 0.30 1.64 11 0 -1 -0.77 1.44 11 0 -1 2.17 1.98 10 0 -1 -0.40 1.90 10 0 -1 2.13 1.57 10 0 -1 0.07 1.32 -9 0 1 4.77 2.27 -8 0 1 2.99 2.02 7 0 -1 -0.16 1.86 -7 0 1 0.27 1.78 -6 0 1 -1.49 1.69 6 0 -1 0.16 1.76 -5 0 1 0.81 1.68 5 0 -1 1.26 1.66 4 0 -1 -0.80 1.52 -4 0 1 0.28 1.57 3 0 -1 0.19 1.34 -3 0 1 1.98 1.43 2 0 -1 -0.18 0.96 -2 0 1 0.16 1.01 0 0 1 -0.36 0.33 1 0 1 -0.04 0.55 1 0 1 -0.02 0.59 1 0 1 0.32 0.77 2 0 1 -0.01 1.11 3 0 1 -0.54 1.32 4 0 1 -0.82 1.38 -5 0 -1 -0.32 1.94 5 0 1 -0.69 1.45 -6 0 -1 1.58 2.11 -7 0 -1 2.03 2.36 -8 0 -1 4.86 2.68 9 0 1 0.20 1.76 9 0 1 0.47 1.41 -9 0 -1 7.42 3.01 10 0 1 -0.24 1.46 10 0 1 1.05 1.81 11 0 1 0.42 1.49 12 0 1 -1.47 1.47 -12 0 -1 0.90 1.67 13 0 1 -2.13 1.45 -14 -1 1 1.04 1.42 14 -1 -1 -0.06 1.27 14 1 -1 0.93 1.20 13 -1 -1 7.71 1.72 -13 -1 1 7.30 1.71 -13 1 1 8.68 1.57 13 1 -1 3.73 1.58 13 1 -1 6.30 1.76 12 -1 -1 28.53 2.69 12 -1 -1 32.22 2.61 12 1 -1 34.47 2.75 12 1 -1 30.25 2.82 -12 1 1 38.85 2.89 11 -1 -1 0.86 1.94 11 -1 -1 1.72 1.60 -11 1 1 4.52 1.77 11 1 -1 2.18 1.55 11 1 -1 -0.18 1.98 10 -1 -1 0.90 1.97 10 -1 -1 2.10 1.56 10 1 -1 2.60 1.98 10 1 -1 2.43 1.56 -10 1 1 1.36 1.63 9 -1 -1 16.77 1.62 9 -1 -1 14.83 2.26 -9 1 1 12.37 1.71 9 1 -1 17.05 2.15 9 1 -1 16.97 1.71 -8 -1 1 25.67 3.45 8 -1 -1 21.45 3.19 -7 -1 1 83.71 4.80 7 -1 -1 90.25 5.46 6 -1 -1 45.87 4.07 -6 -1 1 48.94 3.57 5 -1 -1 0.08 1.97 -5 -1 1 0.39 1.82 4 -1 -1 56.23 3.96 -4 -1 1 53.88 3.48 -3 -1 1 295.29 11.34 3 -1 -1 295.94 12.22 2 -1 -1 518.56 19.04 2 -1 -1 503.17 20.58 -2 -1 1 504.54 19.09 2 -1 -1 516.31 16.50 -2 1 1 526.57 16.61 1 -1 -1 -0.26 1.43 -1 -1 1 -0.33 1.60 -1 -1 1 -0.05 0.60 0 -1 -1 4.86 1.56 0 -1 1 7.08 1.71 1 -1 1 968.18 31.45 1 -1 1 1000.00 36.21 -1 -1 -1 993.67 36.20 2 -1 1 423.68 14.07 -2 -1 -1 439.80 16.17 -3 -1 -1 27.62 2.95 3 -1 1 27.84 2.96 3 -1 1 22.48 2.93 3 1 1 23.92 3.00 -4 -1 -1 7.33 2.23 4 -1 1 6.61 2.10 4 -1 1 4.77 1.82 4 1 1 7.51 2.14 5 -1 1 159.21 7.44 -5 -1 -1 145.68 6.92 5 -1 1 168.43 6.13 5 1 1 150.59 6.13 6 -1 1 139.80 7.02 6 -1 1 139.39 5.80 -6 -1 -1 136.82 6.61 7 -1 1 0.04 2.16 -7 -1 -1 7.53 2.58 -8 -1 -1 11.98 2.87 -8 1 -1 -0.36 3.64 9 -1 1 22.21 2.25 9 -1 1 30.20 2.54 9 -1 1 26.18 2.40 9 1 1 25.99 2.96 9 1 1 28.77 2.66 -9 1 -1 24.31 2.05 9 1 1 21.94 2.37 10 -1 1 6.49 1.82 10 -1 1 6.23 1.56 10 -1 1 5.32 1.88 -10 1 -1 4.65 1.90 10 1 1 7.82 1.76 10 1 1 7.09 1.97 10 1 1 9.87 2.76 11 -1 1 2.33 1.59 11 -1 1 2.47 1.73 -11 1 -1 -3.87 1.91 11 1 1 1.30 2.46 11 1 1 0.66 1.65 12 -1 1 1.78 1.76 12 1 1 0.39 1.61 13 -1 1 1.28 1.48 13 1 1 0.30 1.48 -13 1 -1 0.79 1.40 13 -2 -1 3.32 1.12 13 2 -1 5.27 1.38 -13 2 1 3.97 1.33 12 -2 -1 1.22 1.38 12 2 -1 2.14 1.80 -12 2 1 2.83 1.77 12 2 -1 1.38 1.50 11 -2 -1 3.29 1.43 11 2 -1 0.24 1.55 11 2 -1 1.43 1.77 11 2 -1 1.41 2.38 10 -2 -1 17.20 1.73 10 2 -1 19.69 1.95 10 2 -1 22.63 2.33 10 2 -1 18.03 2.84 9 -2 -1 -0.60 1.46 9 2 -1 2.71 2.34 9 2 -1 1.10 2.12 9 2 -1 -0.47 1.73 8 -2 -1 0.39 1.38 8 -2 -1 1.69 2.13 8 2 -1 3.42 1.71 8 2 -1 1.16 1.93 -7 -2 1 28.36 3.71 -6 -2 1 9.75 2.90 -5 -2 1 46.71 4.03 -4 -2 1 3.85 2.23 3 -2 -1 0.63 1.67 -3 -2 1 -0.35 1.93 -2 -2 1 103.19 5.01 2 -2 -1 106.58 4.45 2 -2 -1 99.50 5.02 -1 -2 1 20.46 2.48 1 -2 -1 19.08 2.55 -1 2 1 14.07 2.31 0 -2 -1 20.20 2.52 0 -2 1 19.93 2.56 0 2 1 14.82 2.27 1 -2 1 11.10 2.36 -1 -2 -1 12.73 2.31 1 -2 1 10.89 1.93 1 2 1 11.33 2.28 -2 -2 -1 19.14 2.42 2 -2 1 17.18 2.12 2 2 1 18.21 2.51 3 -2 1 244.84 8.71 -3 -2 -1 234.09 9.83 3 2 1 250.19 9.09 4 -2 1 13.72 2.37 -4 -2 -1 19.16 2.89 4 2 1 16.69 2.74 -5 -2 -1 1.54 2.83 -6 -2 -1 60.15 5.58 7 -2 1 28.73 2.41 7 2 1 46.93 4.97 7 2 1 31.63 2.23 7 2 1 29.46 2.52 8 -2 1 41.28 2.58 8 2 1 40.66 4.40 8 2 1 38.10 3.18 8 2 1 28.38 3.01 9 -2 1 4.95 1.62 9 2 1 6.34 2.76 9 2 1 3.31 1.87 9 2 1 6.18 2.05 10 -2 1 3.84 1.56 10 2 1 4.25 1.76 10 2 1 4.58 1.88 10 2 1 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15 1.02 1.83 -2 2 15 2.44 2.22 -2 2 15 0.28 1.86 -1 2 15 3.10 2.06 -1 2 15 1.25 1.81 0 2 15 4.58 1.71 11 0 -16 10.49 0.96 10 0 -16 0.72 0.86 -9 0 16 3.53 1.66 -8 0 16 2.18 1.79 -7 0 16 0.46 2.17 -7 0 16 0.23 1.88 -6 0 16 1.40 2.05 -6 0 16 2.07 2.32 -5 0 16 5.81 2.42 -5 0 16 5.33 2.14 -4 0 16 4.14 2.08 -4 0 16 6.43 2.49 -3 0 16 0.04 2.42 -3 0 16 -1.15 2.12 -2 0 16 2.80 2.44 -2 0 16 1.98 2.14 -1 0 16 1.45 2.17 -1 0 16 3.00 2.05 0 0 16 0.69 1.87 -10 -1 16 2.76 1.27 10 1 -16 3.66 1.12 10 1 -16 3.02 0.79 -9 -1 16 9.85 1.62 9 1 -16 14.16 1.39 -8 -1 16 1.95 2.04 -8 -1 16 0.96 1.54 8 1 -16 3.47 1.24 -7 -1 16 7.53 2.26 -7 -1 16 3.17 1.71 -7 1 16 5.37 2.31 -7 1 16 4.61 1.83 7 1 -16 4.09 1.24 -6 -1 16 6.76 1.91 -6 -1 16 9.13 2.37 -6 1 16 7.93 2.48 -6 1 16 5.96 1.98 -5 -1 16 4.94 2.01 -5 -1 16 7.99 2.37 -5 1 16 5.03 2.04 -5 1 16 7.83 2.62 -4 -1 16 5.20 2.06 -4 -1 16 2.08 2.31 -4 1 16 1.59 2.06 -4 1 16 5.18 2.56 -3 -1 16 -0.22 2.20 -3 -1 16 1.09 2.02 -3 1 16 3.98 2.04 -3 1 16 3.68 2.42 -2 -1 16 7.25 2.13 -2 1 16 3.90 1.96 -2 1 16 4.53 2.37 -1 -1 16 0.43 1.81 -1 1 16 1.15 1.89 -1 1 16 -0.82 2.01 0 1 16 2.45 1.72 7 2 -16 1.70 1.21 -6 -2 16 2.04 1.68 -5 -2 16 1.25 1.71 -4 -2 16 6.55 1.80 -4 2 16 9.39 2.16 -3 2 16 1.42 1.97 -9 0 17 -0.32 1.32 -8 0 17 0.10 1.49 -7 0 17 1.15 1.71 -7 0 17 1.27 2.27 -6 0 17 -0.90 2.41 -6 0 17 0.26 1.68 -5 0 17 -0.48 1.72 -5 0 17 -0.80 2.41 -4 0 17 0.58 1.82 -4 0 17 1.52 2.30 -3 0 17 -1.55 2.23 -3 0 17 -0.51 1.81 -2 0 17 0.70 1.71 -2 0 17 2.22 2.08 -8 -1 17 26.71 2.34 -7 -1 17 14.27 2.07 -7 -1 17 12.15 1.70 -7 1 17 10.11 1.63 7 1 -17 11.42 1.27 -6 -1 17 11.97 1.79 -6 -1 17 11.65 2.19 -6 1 17 10.19 1.78 -6 1 17 12.55 2.36 -5 -1 17 17.85 2.23 -5 -1 17 12.78 1.90 -5 1 17 17.06 2.49 -5 1 17 11.35 1.82 -4 -1 17 12.53 2.16 -4 -1 17 7.97 1.77 -4 1 17 8.04 1.80 -4 1 17 12.64 2.34 -3 -1 17 33.33 3.12 -3 1 17 28.79 3.01 -3 1 17 37.57 3.26 -2 1 17 15.41 2.03 -6 0 18 14.16 1.79 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 71455 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp S1 S 0.00263(11) 0.9350(4) 0.14043(10) 0.0264(5) Uani 1 1 d . . O1 O 0.2402(4) 0.5092(12) 0.2881(3) 0.0350(11) Uani 1 1 d . . C1 C 0.1213(4) 0.7498(14) 0.1350(4) 0.0249(13) Uani 1 1 d . . C2 C 0.2180(5) 0.5678(16) 0.2032(4) 0.0275(13) Uani 1 1 d . . C3 C 0.2855(5) 0.4779(16) 0.1437(4) 0.0277(13) Uani 1 1 d . . C4 C 0.3855(5) 0.3087(16) 0.1718(4) 0.0288(13) Uani 1 1 d . . H4A H 0.4225 0.2347 0.2364 0.035 Uiso 1 1 calc R U C5 C 0.4309(5) 0.2494(16) 0.1015(5) 0.0320(14) Uani 1 1 d . . H5A H 0.5002 0.1350 0.1184 0.038 Uiso 1 1 calc R U C6 C 0.3748(5) 0.3579(16) 0.0071(4) 0.0314(14) Uani 1 1 d . . H6A H 0.4060 0.3130 -0.0399 0.038 Uiso 1 1 calc R U C7 C 0.2745(5) 0.5296(16) -0.0198(4) 0.0290(13) Uani 1 1 d . . H7A H 0.2371 0.6014 -0.0846 0.035 Uiso 1 1 calc R U C8 C 0.2299(5) 0.5948(15) 0.0491(4) 0.0258(12) Uani 1 1 d . . C9 C 0.1278(5) 0.7685(15) 0.0451(4) 0.0270(13) Uani 1 1 d . . C10 C 0.0382(5) 0.9427(15) -0.0208(4) 0.0246(12) Uani 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 0.0265(8) 0.0337(9) 0.0202(8) 0.0016(6) 0.0102(6) 0.0014(6) O1 0.037(2) 0.046(3) 0.021(2) 0.0004(19) 0.0107(18) 0.001(2) C1 0.021(3) 0.029(3) 0.024(3) 0.003(2) 0.009(2) -0.001(2) C2 0.026(3) 0.033(3) 0.023(3) -0.004(2) 0.008(2) -0.006(2) C3 0.027(3) 0.029(3) 0.025(3) -0.002(2) 0.009(2) -0.007(2) C4 0.032(3) 0.030(3) 0.023(3) -0.002(2) 0.008(2) -0.006(2) C5 0.025(3) 0.036(3) 0.034(4) -0.003(3) 0.010(3) -0.001(3) C6 0.031(3) 0.033(3) 0.037(4) -0.008(3) 0.020(3) -0.007(3) C7 0.031(3) 0.037(3) 0.020(3) -0.003(2) 0.010(2) -0.009(3) C8 0.025(3) 0.026(3) 0.026(3) 0.002(2) 0.010(2) -0.004(2) C9 0.028(3) 0.030(3) 0.023(3) -0.005(2) 0.009(2) -0.009(2) C10 0.028(3) 0.024(3) 0.024(3) -0.003(2) 0.013(2) -0.006(2) 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' 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' 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 C1 S1 C10 90.0(3) . 3_575 C9 C1 C2 110.8(5) . . C9 C1 S1 113.8(4) . . C2 C1 S1 135.4(4) . . O1 C2 C1 128.6(5) . . O1 C2 C3 127.7(6) . . C1 C2 C3 103.6(5) . . C4 C3 C8 122.4(5) . . C4 C3 C2 128.5(6) . . C8 C3 C2 109.1(5) . . C3 C4 C5 117.6(6) . . C3 C4 H4A 121.2 . . C5 C4 H4A 121.2 . . C6 C5 C4 120.2(6) . . C6 C5 H5A 119.9 . . C4 C5 H5A 119.9 . . C7 C6 C5 121.5(5) . . C7 C6 H6A 119.2 . . C5 C6 H6A 119.2 . . C8 C7 C6 118.9(5) . . C8 C7 H7A 120.6 . . C6 C7 H7A 120.6 . . C7 C8 C3 119.4(5) . . C7 C8 C9 132.7(6) . . C3 C8 C9 107.9(5) . . C1 C9 C10 112.2(5) . . C1 C9 C8 108.6(5) . . C10 C9 C8 139.2(5) . . C9 C10 C10 112.2(6) . 3_575 C9 C10 S1 136.1(4) . 3_575 C10 C10 S1 111.7(6) 3_575 3_575 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C1 1.732(5) . S1 C10 1.735(6) 3_575 O1 C2 1.215(7) . C1 C9 1.380(8) . C1 C2 1.473(8) . C2 C3 1.507(7) . C3 C4 1.376(9) . C3 C8 1.405(8) . C4 C5 1.404(8) . C4 H4A 0.9500 . C5 C6 1.392(9) . C5 H5A 0.9500 . C6 C7 1.384(8) . C6 H6A 0.9500 . C7 C8 1.382(8) . C7 H7A 0.9500 . C8 C9 1.471(8) . C9 C10 1.391(9) . C10 C10 1.426(10) 3_575 C10 S1 1.735(6) 3_575 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_4 C10 S1 C1 C9 -2.2(5) 3_575 . C10 S1 C1 C2 179.3(6) 3_575 . C9 C1 C2 O1 178.8(6) . . S1 C1 C2 O1 -2.6(10) . . C9 C1 C2 C3 0.3(6) . . S1 C1 C2 C3 178.8(5) . . O1 C2 C3 C4 0.7(11) . . C1 C2 C3 C4 179.2(6) . . O1 C2 C3 C8 -179.6(6) . . C1 C2 C3 C8 -1.0(6) . . C8 C3 C4 C5 -1.0(9) . . C2 C3 C4 C5 178.7(6) . . C3 C4 C5 C6 -0.5(9) . . C4 C5 C6 C7 0.9(9) . . C5 C6 C7 C8 0.2(9) . . C6 C7 C8 C3 -1.7(9) . . C6 C7 C8 C9 179.6(6) . . C4 C3 C8 C7 2.2(9) . . C2 C3 C8 C7 -177.6(5) . . C4 C3 C8 C9 -178.9(5) . . C2 C3 C8 C9 1.4(7) . . C2 C1 C9 C10 -179.3(5) . . S1 C1 C9 C10 1.8(7) . . C2 C1 C9 C8 0.5(7) . . S1 C1 C9 C8 -178.4(4) . . C7 C8 C9 C1 177.6(6) . . C3 C8 C9 C1 -1.2(7) . . C7 C8 C9 C10 -2.7(12) . . C3 C8 C9 C10 178.5(7) . . C1 C9 C10 C10 -0.3(8) . 3_575 C8 C9 C10 C10 -180.0(7) . 3_575 C1 C9 C10 S1 177.9(5) . 3_575 C8 C9 C10 S1 -1.8(12) . 3_575