#------------------------------------------------------------------------------ #$Date: 2024-03-27 05:27:00 +0200 (Wed, 27 Mar 2024) $ #$Revision: 290680 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023075.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023075 loop_ _publ_author_name 'Mohamed-Ezzat, Reham A.' 'Kariuki, Benson M.' 'Elgemeie, Galal H.' _publ_section_title ; Synthesis and crystal structure of N-phenyl-2-(phenylsulfanyl)acetamide ; _journal_coeditor_code YZ2049 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024002573 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C14 H13 N O S' _chemical_formula_moiety 'C14 H13 N O S' _chemical_formula_sum 'C14 H13 N O S' _chemical_formula_weight 243.31 _chemical_name_systematic ; N-Phenyl-2-(phenylsulfanyl)acetamide ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method SHELXL-2018/1 _cell_angle_alpha 87.071(4) _cell_angle_beta 82.110(4) _cell_angle_gamma 81.110(4) _cell_formula_units_Z 4 _cell_length_a 5.6768(3) _cell_length_b 12.0747(6) _cell_length_c 18.1912(9) _cell_measurement_reflns_used 3492 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.1010 _cell_measurement_theta_min 3.7280 _cell_volume 1219.72(11) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2023 ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2023 ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2023) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.829 _diffrn_measurement_device_type 'Agilent SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_unetI/netI 0.0231 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 7742 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.718 _diffrn_reflns_theta_min 3.393 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.247 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.66203 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2023) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.325 _exptl_crystal_description needle _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.540 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.233 _refine_diff_density_min -0.226 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 314 _refine_ls_number_reflns 7742 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0578 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.5510P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1526 _refine_ls_wR_factor_ref 0.1622 _reflns_number_gt 5708 _reflns_number_total 7742 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yz2049.cif _cod_data_source_block I _cod_database_code 2023075 _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 0.878 _shelx_estimated_absorpt_t_max 0.978 _shelx_hkl_file ; 0 0 3 40.7651 13.0903 -2 0 0 -3 40.7651 13.0903 1 0 0 4 321009. 903.153 -2 0 0 -4 321009. 903.153 1 0 0 -5 2926.46 20.0579 -2 0 0 5 2926.46 20.0579 1 0 0 -6 44924.8 90.8048 -2 0 0 6 44924.8 90.8048 1 0 0 7 511.371 15.6857 -2 0 0 -7 511.371 15.6857 1 0 0 -8 41054.7 98.1246 -2 0 0 8 41054.7 98.1246 1 0 0 9 569.462 23.5832 -2 0 0 -9 569.462 23.5832 1 0 0 -10 4861.48 47.3060 -2 0 0 10 4861.48 47.3060 1 0 0 11 2220.42 31.2550 -2 0 0 -11 2220.42 31.2550 1 0 0 12 21960.2 104.211 -2 0 0 -12 21960.2 104.211 1 0 0 -13 1680.97 255.287 -2 0 0 13 1680.97 255.287 1 0 0 14 2972.93 32.7854 -2 0 0 -14 2972.93 32.7854 1 0 0 -15 1303.01 28.9140 -2 0 0 15 1303.01 28.9140 1 0 0 -16 2951.15 39.1646 -2 0 0 16 2951.15 39.1646 1 0 0 -17 1272.82 28.3429 -2 0 0 17 1272.82 28.3429 1 0 0 18 2072.96 48.5672 -2 0 0 -18 2072.96 48.5672 1 0 0 -19 370.924 58.8468 -2 0 0 19 370.924 58.8468 1 0 0 -20 851.423 72.2896 -2 0 0 20 851.423 72.2896 1 0 0 -21 485.865 71.0068 -2 0 0 21 485.865 71.0068 1 0 0 -22 355.335 73.1006 -2 0 0 22 355.335 73.1006 1 0 0 -23 273.002 78.6662 -2 0 0 23 273.002 78.6662 1 0 1 -23-0.77115 71.2772 -2 0 -1 23-0.77115 71.2772 1 0 1 -22 102.916 68.9808 -2 0 -1 22 102.916 68.9808 1 0 1 -21 889.473 79.3205 -2 0 -1 21 889.473 79.3205 1 0 1 -20 118.984 56.6966 -2 0 -1 20 118.984 56.6966 1 0 1 -19 1392.51 77.4090 -2 0 -1 19 1392.51 77.4090 1 0 1 -18 11.9135 23.8685 -2 0 -1 18 11.9135 23.8685 1 0 1 -17 673.435 29.2677 -2 0 -1 17 673.435 29.2677 1 0 1 -16 192.909 27.5665 -2 0 -1 16 192.909 27.5665 1 0 1 -15 259.082 23.4012 -2 0 -1 15 259.082 23.4012 1 0 1 -14 848.374 27.4372 -2 0 -1 14 848.374 27.4372 1 0 1 -13 56.3323 16.4795 -2 0 -1 13 56.3323 16.4795 1 0 1 -12 566.285 19.5706 -2 0 -1 12 566.285 19.5706 1 0 -1 11 1582.37 32.8923 -2 0 1 -11 1582.37 32.8923 1 0 -1 10 575.058 24.3911 -2 0 1 -10 575.058 24.3911 1 0 -1 9 40549.4 125.328 -2 0 1 -9 40549.4 125.328 1 0 -1 8 315.219 21.7919 -2 0 1 -8 315.219 21.7919 1 0 -1 7 63949.4 140.532 -2 0 1 -7 63949.4 140.532 1 0 -1 6 743.625 19.2035 -2 0 1 -6 743.625 19.2035 1 0 -1 5 19581.9 43.0858 -2 0 1 -5 19581.9 43.0858 1 0 -1 4 2634.91 16.3173 -2 0 1 -4 2634.91 16.3173 1 0 1 -3 32597.7 92.0868 -2 0 -1 3 32597.7 92.0868 1 0 1 3 420.910 7.46966 -2 0 -1 -3 420.910 7.46966 1 0 -1 -4 194.825 6.48710 -2 0 1 4 194.825 6.48710 1 0 1 5 252730. 536.448 -2 0 -1 -5 252730. 536.448 1 0 -1 -6 360.106 9.49425 -2 0 1 6 360.106 9.49425 1 0 -1 -7 175341. 655.762 -2 0 1 7 175341. 655.762 1 0 1 8 2252.20 23.9354 -2 0 -1 -8 2252.20 23.9354 1 0 1 9 79997.8 164.667 -2 0 -1 -9 79997.8 164.667 1 0 1 10 754.460 23.3949 -2 0 -1 -10 754.460 23.3949 1 0 1 11 10436.4 60.1018 -2 0 -1 -11 10436.4 60.1018 1 0 1 12 330.132 23.0512 -2 0 -1 -12 330.132 23.0512 1 0 1 13 15708.3 91.5901 -2 0 -1 -13 15708.3 91.5901 1 0 1 14 151.512 15.5579 -2 0 -1 -14 151.512 15.5579 1 0 -1 -15 1827.71 27.5912 -2 0 1 15 1827.71 27.5912 1 0 -1 -16 31.5180 17.0342 -2 0 1 16 31.5180 17.0342 1 0 -1 -17 2334.87 47.5626 -2 0 1 17 2334.87 47.5626 1 0 -1 -18 219.949 31.0304 -2 0 1 18 219.949 31.0304 1 0 -1 -19 133.013 35.6540 -2 0 1 19 133.013 35.6540 1 0 -1 -20 190.449 61.2067 -2 0 1 20 190.449 61.2067 1 0 -1 -21 33.9663 48.3762 -2 0 1 21 33.9663 48.3762 1 0 -1 -22 258.165 71.0917 -2 0 1 22 258.165 71.0917 1 0 2 -23 19.9779 72.7542 -2 0 -2 23 19.9779 72.7542 1 0 2 -22 53.3665 67.6003 -2 0 -2 22 53.3665 67.6003 1 0 2 -21 198.812 65.1614 -2 0 -2 21 198.812 65.1614 1 0 2 -20 687.652 69.0656 -2 0 -2 20 687.652 69.0656 1 0 2 -19 133.419 55.6704 -2 0 -2 19 133.419 55.6704 1 0 2 -18 384.578 43.5497 -2 0 -2 18 384.578 43.5497 1 0 2 -17 204.741 37.6448 -2 0 -2 17 204.741 37.6448 1 0 2 -16 263.326 37.4192 -2 0 -2 16 263.326 37.4192 1 0 2 -15 8.94129 53.2562 -2 0 -2 15 8.94129 53.2562 1 0 2 -14 6651.78 71.2276 -2 0 -2 14 6651.78 71.2276 1 0 2 -13 212.814 22.5675 -2 0 -2 13 212.814 22.5675 1 0 -2 12 2165.13 34.7452 -2 0 2 -12 2165.13 34.7452 1 0 2 -11 713.932 21.2655 -2 0 -2 11 713.932 21.2655 1 0 2 -10 29062.5 91.0119 -2 0 -2 10 29062.5 91.0119 1 0 2 -9 253.516 22.7480 -2 0 -2 9 253.516 22.7480 1 0 -2 8 88477.7 225.383 -2 0 2 -8 88477.7 225.383 1 0 -2 7 147.341 13.9084 -2 0 2 -7 147.341 13.9084 1 0 2 -6 22180.7 64.1925 -2 0 -2 6 22180.7 64.1925 1 0 2 -5 139.517 10.6273 -2 0 -2 5 139.517 10.6273 1 0 -2 4 18607.3 60.2851 -2 0 2 -4 18607.3 60.2851 1 0 2 -3 53.4396 10.5094 -2 0 -2 3 53.4396 10.5094 1 0 -2 2 29240.9 260.929 -2 0 2 -2 29240.9 260.929 1 0 2 -1 1011.49 12.8725 -2 0 -2 1 1011.49 12.8725 1 0 -2 0 3743.68 27.7321 -2 0 2 0 3743.68 27.7321 1 0 2 1 12.4790 10.6404 -2 0 -2 -1 12.4790 10.6404 1 0 -2 -2 47094.8 333.336 -2 0 2 2 47094.8 333.336 1 0 -2 -3 434.106 8.27593 -2 0 2 3 434.106 8.27593 1 0 2 4 95631.5 388.993 -2 0 -2 -4 95631.5 388.993 1 0 2 5 274.157 8.33922 -2 0 -2 -5 274.157 8.33922 1 0 -2 -6 120524. 446.261 -2 0 2 6 120524. 446.261 1 0 2 7 1375.30 15.5571 -2 0 -2 -7 1375.30 15.5571 1 0 -2 -8 34917.3 65.7773 -2 0 2 8 34917.3 65.7773 1 0 -2 -9 14.5299 13.4137 -2 0 2 9 14.5299 13.4137 1 0 2 10 1804.89 30.7165 -2 0 -2 -10 1804.89 30.7165 1 0 2 11 552.547 23.1904 -2 0 -2 -11 552.547 23.1904 1 0 2 12 1308.98 30.5054 -2 0 -2 -12 1308.98 30.5054 1 0 2 13 694.664 27.6194 -2 0 -2 -13 694.664 27.6194 1 0 -2 -14 3754.45 49.5806 -2 0 2 14 3754.45 49.5806 1 0 -2 -15 281.810 26.8422 -2 0 2 15 281.810 26.8422 1 0 -2 -16 438.541 36.0369 -2 0 2 16 438.541 36.0369 1 0 2 17 280.416 30.3659 -2 0 -2 -17 280.416 30.3659 1 0 -2 -18 3646.62 58.1029 -2 0 2 18 3646.62 58.1029 1 0 2 19 70.2675 33.4061 -2 0 -2 -19 70.2675 33.4061 1 0 -2 -20 849.321 46.3406 -2 0 2 20 849.321 46.3406 1 0 -2 -21 191.646 67.3335 -2 0 2 21 191.646 67.3335 1 0 -2 -22 67.6253 54.8334 -2 0 2 22 67.6253 54.8334 1 0 3 -23 85.2896 58.7453 -2 0 -3 23 85.2896 58.7453 1 0 3 -22 158.633 70.1793 -2 0 -3 22 158.633 70.1793 1 0 3 -21 1553.86 92.5554 -2 0 -3 21 1553.86 92.5554 1 0 3 -20 243.447 63.5951 -2 0 -3 20 243.447 63.5951 1 0 3 -19 3175.77 63.8410 -2 0 -3 19 3175.77 63.8410 1 0 3 -18 62.4076 34.2443 -2 0 -3 18 62.4076 34.2443 1 0 3 -17 89.0683 27.2898 -2 0 -3 17 89.0683 27.2898 1 0 3 -16 196.300 34.4767 -2 0 -3 16 196.300 34.4767 1 0 3 -15 3219.57 54.0296 -2 0 -3 15 3219.57 54.0296 1 0 3 -14-2.98013 48.5394 -2 0 -3 14-2.98013 48.5394 1 0 3 -13 5197.40 118.966 -2 0 -3 13 5197.40 118.966 1 0 3 -12 272.478 32.2836 -2 0 -3 12 272.478 32.2836 1 0 -3 11 4749.76 66.1518 -2 0 3 -11 4749.76 66.1518 1 0 3 -10 1180.86 28.1298 -2 0 -3 10 1180.86 28.1298 1 0 3 -9 56529.7 112.011 -2 0 -3 9 56529.7 112.011 1 0 -3 8 1076.66 20.5204 -2 0 3 -8 1076.66 20.5204 1 0 3 -7 10846.9 46.7905 -2 0 -3 7 10846.9 46.7905 1 0 3 -6 59.0756 11.9874 -2 0 -3 6 59.0756 11.9874 1 0 3 -5 392.797 11.8144 -2 0 -3 5 392.797 11.8144 1 0 3 -4 122.747 10.5758 -2 0 -3 4 122.747 10.5758 1 0 -3 3 3099.43 29.9450 -2 0 3 -3 3099.43 29.9450 1 0 3 -2 14509.8 45.0729 -2 0 -3 2 14509.8 45.0729 1 0 -3 1 999999. 2071.26 -2 0 3 -1 999999. 2071.26 1 0 -3 0 18194.1 42.4444 -2 0 3 0 18194.1 42.4444 1 0 -3 -1 42598.5 81.4127 -2 0 3 1 42598.5 81.4127 1 0 3 2 220.363 13.0655 -2 0 -3 -2 220.363 13.0655 1 0 -3 -3 1377.50 28.7691 -2 0 3 3 1377.50 28.7691 1 0 -3 -4 2284.47 16.0382 -2 0 3 4 2284.47 16.0382 1 0 -3 -5 33510.9 53.4322 -2 0 3 5 33510.9 53.4322 1 0 -3 -6 261.374 9.89325 -2 0 3 6 261.374 9.89325 1 0 -3 -7 9362.03 32.6349 -2 0 3 7 9362.03 32.6349 1 0 -3 -8 732.010 16.7794 -2 0 3 8 732.010 16.7794 1 0 3 9 23.6072 13.0115 -2 0 -3 -9 23.6072 13.0115 1 0 -3 -10 2088.92 25.9974 -2 0 3 10 2088.92 25.9974 1 0 -3 -11 3326.68 36.8213 -2 0 3 11 3326.68 36.8213 1 0 3 12 10.5740 17.6133 -2 0 -3 -12 10.5740 17.6133 1 0 3 13 3055.02 43.5618 -2 0 -3 -13 3055.02 43.5618 1 0 3 14 1712.76 36.8773 -2 0 -3 -14 1712.76 36.8773 1 0 -3 -15 1956.52 404.256 -2 0 3 15 1956.52 404.256 1 0 -3 -16 1098.26 34.9123 -2 0 3 16 1098.26 34.9123 1 0 3 17 3252.67 53.7989 -2 0 -3 -17 3252.67 53.7989 1 0 3 18 141.465 35.8796 -2 0 -3 -18 141.465 35.8796 1 0 3 19 2011.97 57.7060 -2 0 -3 -19 2011.97 57.7060 1 0 -3 -20 872.852 78.0376 -2 0 3 20 872.852 78.0376 1 0 -3 -21 717.215 79.5103 -2 0 3 21 717.215 79.5103 1 0 -3 -22 668.894 84.8769 -2 0 3 22 668.894 84.8769 1 0 4 -23 40.6786 71.4266 -2 0 -4 23 40.6786 71.4266 1 0 4 -22-9.13843 68.4275 -2 0 -4 22-9.13843 68.4275 1 0 4 -21 148.588 66.7517 -2 0 -4 21 148.588 66.7517 1 0 4 -20 2320.09 97.3422 -2 0 -4 20 2320.09 97.3422 1 0 4 -19 20.7408 39.5993 -2 0 -4 19 20.7408 39.5993 1 0 4 -18 1418.46 51.4736 -2 0 -4 18 1418.46 51.4736 1 0 4 -17 297.967 37.5125 -2 0 -4 17 297.967 37.5125 1 0 4 -16 760.098 41.4021 -2 0 -4 16 760.098 41.4021 1 0 4 -15 159.587 33.0527 -2 0 -4 15 159.587 33.0527 1 0 4 -14 9225.68 75.1024 -2 0 -4 14 9225.68 75.1024 1 0 4 -13 28.3240 31.5717 -2 0 -4 13 28.3240 31.5717 1 0 4 -12 5841.43 124.745 -2 0 -4 12 5841.43 124.745 1 0 4 -11 43.7626 28.5094 -2 0 -4 11 43.7626 28.5094 1 0 4 -10 416.749 22.8017 -2 0 -4 10 416.749 22.8017 1 0 -4 9 645.605 23.7674 -2 0 4 -9 645.605 23.7674 1 0 4 -8 48030.4 123.532 -2 0 -4 8 48030.4 123.532 1 0 -4 7 1728.11 25.3134 -2 0 4 -7 1728.11 25.3134 1 0 4 -6 262.912 13.3235 -2 0 -4 6 262.912 13.3235 1 0 4 -5 106.975 12.1161 -2 0 -4 5 106.975 12.1161 1 0 4 -4 4512.45 33.7953 -2 0 -4 4 4512.45 33.7953 1 0 -4 3 3181.82 33.1951 -2 0 4 -3 3181.82 33.1951 1 0 -4 2 183545. 1080.72 -2 0 4 -2 183545. 1080.72 1 0 -4 1 16533.2 72.0279 -2 0 4 -1 16533.2 72.0279 1 0 -4 0 142440. 437.903 -2 0 4 0 142440. 437.903 1 0 -4 -1 499.948 12.5683 -2 0 4 1 499.948 12.5683 1 0 -4 -2 180.539 9.69008 -2 0 4 2 180.539 9.69008 1 0 -4 -3 869.186 28.9532 -2 0 4 3 869.186 28.9532 1 0 -4 -4 16992.6 71.2599 -2 0 4 4 16992.6 71.2599 1 0 -4 -5 218.027 16.9814 -2 0 4 5 218.027 16.9814 1 0 4 6 66738.2 99.5977 -2 0 -4 -6 66738.2 99.5977 1 0 -4 -7 5751.48 32.3905 -2 0 4 7 5751.48 32.3905 1 0 4 8 8615.39 39.1792 -2 0 -4 -8 8615.39 39.1792 1 0 4 9 28.6159 11.6629 -2 0 -4 -9 28.6159 11.6629 1 0 -4 -10 6340.87 32.8919 -2 0 4 10 6340.87 32.8919 1 0 -4 -11 281.734 13.4242 -2 0 4 11 281.734 13.4242 1 0 4 12 14718.6 102.969 -2 0 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2 -5 4 -6 1.38668 51.4863 2 -5 4 -7 17.4479 46.1143 2 -5 4 -8 334.508 56.0872 2 -5 4 -9 36.9482 47.1396 2 -5 4 -10-19.8469 46.0052 2 -5 4 -11 140.026 46.4739 2 -5 4 -12 96.8353 46.9046 2 -5 4 -13 89.0576 47.5958 2 -5 4 -14-22.6489 44.6706 2 -5 4 -15 72.2049 46.8009 2 5 -3 -15 82.6283 63.7399 2 5 -3 -14 170.645 61.7433 2 -5 3 13 171.612 49.8103 2 -5 3 12 3.95285 46.9961 2 -5 3 11 392.673 52.8244 2 -5 3 10 936.913 86.0299 2 -5 3 9 75.9233 65.0488 2 -5 3 8 396.924 73.0939 2 -5 3 7 126.478 64.9939 2 -5 3 6 233.068 66.0786 2 -5 3 5 212.226 64.7999 2 -5 3 4 663.759 71.9902 2 -5 3 3 327.590 64.1895 2 -5 3 2-1.59730 53.7180 2 -5 3 1 14.1563 57.4611 2 -5 3 0 15.0946 58.7844 2 -5 3 -1 264.868 63.4187 2 -5 3 -2 1303.34 81.4647 2 -5 3 -3 1972.60 88.6846 2 -5 3 -4 33.1772 53.8259 2 -5 3 -5 445.214 61.2591 2 -5 3 -6 312.194 54.8068 2 -5 3 -7 538.035 56.3275 2 -5 3 -8 133.372 48.5792 2 -5 3 -9 116.668 45.7095 2 -5 3 -10 477.643 51.7725 2 -5 3 -11 501.873 52.4687 2 -5 3 -12 0.59907 40.3066 2 -5 3 -13 6.15932 41.7593 2 -5 3 -14 34.2893 40.9246 2 -5 3 -15 125.581 43.6521 2 5 -2 -14 45.0455 62.1389 2 -5 2 13 40.2106 48.5633 2 -5 2 12 734.549 56.0406 2 -5 2 11 79.1502 48.4689 2 -5 2 10 324.752 70.7944 2 -5 2 9 1066.92 84.3540 2 -5 2 8 49.1226 60.8642 2 -5 2 7 376.968 65.9418 2 -5 2 6 3345.92 111.337 2 -5 2 5 2408.69 96.7318 2 -5 2 4 24.4156 53.2970 2 -5 2 3 42.5430 53.2905 2 -5 2 2 8.22310 52.7320 2 -5 2 1 35.0507 60.2114 2 -5 2 0-23.7001 56.6091 2 -5 2 -1 2.31356 54.7538 2 -5 2 -2 158.549 62.9216 2 -5 2 -3 15.4003 58.7436 2 -5 2 -4 750.613 63.2451 2 -5 2 -5 155.543 51.4283 2 -5 2 -6 20.3779 45.9037 2 -5 2 -7 143.508 50.5136 2 -5 2 -8 432.391 51.4821 2 -5 2 -9 864.841 57.2175 2 -5 2 -10 167.187 42.2104 2 -5 2 -11 0.62975 40.0828 2 -5 2 -12 110.077 42.2449 2 -5 2 -13-6.87175 38.3546 2 -5 2 -14 115.918 41.1933 2 -5 2 -15 93.8243 40.6483 2 5 -1 -14 100.308 64.8028 2 -5 1 13 498.591 53.2883 2 -5 1 12 413.086 51.9666 2 -5 1 11 103.288 47.9539 2 -5 1 10 704.543 80.2949 2 -5 1 9 505.420 73.0035 2 -5 1 8 735.605 76.2802 2 -5 1 7 1077.63 80.0726 2 -5 1 6 1994.15 89.8863 2 -5 1 5 435.511 61.8947 2 -5 1 4 860.679 69.9317 2 -5 1 3 85.4431 56.6939 2 -5 1 2 88.4286 57.0278 2 -5 1 1 429.427 65.5894 2 -5 1 0-29.9628 53.6013 2 -5 1 -1 4850.81 120.084 2 -5 1 -2 3474.08 108.558 2 -5 1 -3 1801.28 87.3296 2 -5 1 -4-24.2556 52.7694 2 -5 1 -5-4.82677 48.2525 2 -5 1 -6 174.093 47.6465 2 -5 1 -7 232.449 45.7427 2 -5 1 -8 328.546 45.7398 2 -5 1 -9 37.5409 39.9663 2 -5 1 -10 136.636 41.6940 2 -5 1 -11 259.840 43.2601 2 -5 1 -12 428.127 45.9113 2 -5 1 -13 324.237 43.8634 2 -5 1 -14 99.4169 38.4685 2 -5 0 14 202.151 76.1017 2 -5 0 13 110.728 70.1210 2 -5 0 12 33.8224 45.6692 2 -5 0 11 774.077 55.5579 2 -5 0 10-1.05888 64.3736 2 -5 0 9 302.120 67.8284 2 -5 0 8 16.7379 59.6054 2 -5 0 7 47.6982 60.5134 2 -5 0 6 305.277 64.5087 2 -5 0 5 1693.62 86.2359 2 -5 0 4 683.928 69.0110 2 -5 0 3 2099.11 90.8518 2 -5 0 2 702.079 70.5239 2 -5 0 1 516.523 65.5675 2 -5 0 0 66.8046 57.7063 2 -5 0 -1 6542.72 133.300 2 -5 0 -2 8078.47 144.735 2 -5 0 -3 2164.82 85.5047 2 -5 0 -4 1247.08 68.9397 2 -5 0 -5 554.412 56.6629 2 -5 0 -6 5.56415 42.8256 2 -5 0 -7 202.280 43.5070 2 -5 0 -8 10.6357 38.8717 2 -5 0 -9 1250.36 58.2559 2 -5 0 -10 487.845 44.4584 2 -5 0 -11 2.55348 34.9928 2 -5 0 -12 54.6731 34.8177 2 -5 -1 14 346.324 78.1340 2 -5 -1 13 510.232 76.6238 2 -5 -1 12 343.373 72.3837 2 -5 -1 11 273.086 70.7347 2 -5 -1 10 1071.57 84.7127 2 -5 -1 9 13.8664 61.6275 2 -5 -1 8 325.325 67.6249 2 -5 -1 7 3000.87 106.901 2 -5 -1 6 504.856 68.4543 2 -5 -1 5 213.484 61.1689 2 -5 -1 4 219.122 63.9182 2 -5 -1 3 91.5110 60.4557 2 -5 -1 2 5053.05 125.547 2 -5 -1 1 933.424 72.9163 2 -5 -1 0 968.303 72.0769 2 -5 -1 -1 50.7076 57.0574 2 -5 -1 -2 1146.32 72.6294 2 -5 -1 -3 333.080 58.5823 2 -5 -1 -4 582.763 61.0594 2 -5 -1 -5 99.4396 46.6800 2 -5 -1 -6-9.49404 42.1739 2 -5 -1 -7 12.4090 39.7810 2 -5 -1 -8 1170.02 55.1648 2 -5 -1 -9 645.090 45.8479 2 -5 -1 -10 14.7438 30.7001 2 -5 -2 13 84.2132 67.9976 2 -5 -2 12 163.803 68.6764 2 -5 -2 11 429.614 71.4012 2 -5 -2 10-18.4543 58.9700 2 -5 -2 9 1092.50 78.1038 2 -5 -2 8 537.165 69.8626 2 -5 -2 7 1815.26 90.2521 2 -5 -2 6 4.74309 55.1515 2 -5 -2 5 38.5670 58.0774 2 -5 -2 4 673.285 69.9261 2 -5 -2 3 885.259 73.7485 2 -5 -2 2 410.537 62.9826 2 -5 -2 1 2771.47 94.5087 2 -5 -2 0 7398.52 133.961 2 -5 -2 -1 4913.18 111.185 2 -5 -2 -2 88.9471 51.6663 2 5 2 3 4136.05 67.3982 2 5 2 4 2121.96 53.3504 2 -5 -2 -5 168.661 47.0573 2 -5 -2 -6 2207.56 71.1952 2 -5 -2 -7 3875.51 83.8691 2 -5 -2 -8 364.181 41.4976 2 -5 -2 -12 402.656 36.2752 2 -5 -2 -13 610.638 34.1895 2 -5 -3 13 88.8057 65.1189 2 -5 -3 12 391.589 71.6736 2 -5 -3 11-1.87166 64.9578 2 -5 -3 10 69.9452 60.4546 2 -5 -3 9 28.4860 57.4291 2 -5 -3 8 33.9682 58.2564 2 -5 -3 7-33.4193 57.1943 2 -5 -3 6 216.387 59.4732 2 -5 -3 5-18.2730 54.5350 2 -5 -3 4 576.118 66.8374 2 -5 -3 3-1.50622 56.2677 2 -5 -3 2-22.6821 56.1294 2 -5 -3 1-23.9100 52.9046 2 -5 -3 0 1555.30 76.4436 2 -5 -3 -1 2228.75 82.0524 2 5 3 2 1703.54 51.4941 2 5 3 3 2470.46 57.6698 2 5 3 4 6709.78 79.5600 2 5 3 5 502.389 34.0199 2 -5 -3 -6 1163.83 58.9089 2 -5 -3 -7 451.533 46.0772 2 -5 -3 -11 268.578 31.6069 2 -5 -3 -12 294.909 27.3675 2 -5 -4 13 707.829 78.8963 2 -5 -4 12-28.9248 62.2710 2 -5 -4 11 608.275 72.9933 2 -5 -4 10 71.3932 58.3377 2 -5 -4 9 17.3835 55.5539 2 -5 -4 8 516.767 68.7750 2 -5 -4 7 856.418 73.2236 2 -5 -4 6-27.0996 54.3593 2 -5 -4 5 138.961 56.1175 2 -5 -4 4 18.0201 52.0201 2 -5 -4 3 1684.09 80.9126 2 -5 -4 2 49.3850 53.5153 2 -5 -4 1 1166.11 69.9511 2 -5 -4 0 15.7676 50.4017 2 -5 -4 -1 261.637 54.2517 2 5 4 2 771.527 43.3829 2 5 4 3 1747.10 51.0094 2 -5 -4 -4 96.5779 31.5149 2 5 4 5 279.495 31.3122 2 -5 -4 -6 93.8535 25.5462 2 5 4 7 1361.49 37.1320 2 -5 -4 -10 323.344 30.8010 2 -5 -4 -11 26.5462 25.1964 2 -5 -5 12 257.925 73.2926 2 -5 -5 11-7.91889 64.5649 2 -5 -5 10 838.373 76.6807 2 -5 -5 9 337.340 65.7040 2 -5 -5 8 1120.99 77.7986 2 -5 -5 7 47.2048 54.0537 2 -5 -5 6 439.421 61.0838 2 -5 -5 5 94.9359 51.4044 2 -5 -5 4 1052.07 70.9397 2 -5 -5 3 253.872 57.0464 2 -5 -5 2 52.2379 52.4588 2 -5 -5 1 495.809 60.9615 2 -5 -5 0 2344.30 84.4411 2 -5 -5 -1 14.9807 49.5803 2 -5 -5 -2 887.985 66.0145 2 -5 -5 -3 209.277 36.9196 2 -5 -5 -4 127.726 31.2414 2 -5 -5 -5 210.535 29.5271 2 5 5 6 1085.09 36.3409 2 5 5 7 190.721 33.9517 2 5 5 8 112.949 30.0536 2 -5 -5 -9 86.3369 26.9529 2 -5 -5 -10 1016.44 36.6273 2 -5 -5 -11 14.1639 24.4247 2 -5 -6 12 90.2946 72.5504 2 -5 -6 11 1159.69 88.0338 2 -5 -6 10 163.512 66.6265 2 -5 -6 9 43.6483 60.0054 2 -5 -6 8 153.471 61.9196 2 -5 -6 7-7.31639 57.3001 2 -5 -6 6 34.4449 57.3398 2 -5 -6 5 2252.75 91.6155 2 -5 -6 4 7.16360 55.4473 2 -5 -6 3 472.918 62.2742 2 -5 -6 2 205.197 55.2056 2 -5 -6 1 3904.54 101.579 2 -5 -6 0 744.122 62.2338 2 -5 -6 -1-40.5574 50.1955 2 -5 -6 -2 32.1454 49.0567 2 5 6 3 1598.98 48.6840 2 -5 -6 -4 240.857 32.9792 2 5 6 5 2566.39 51.4528 2 -5 -6 -6 0.63213 25.2383 2 5 6 7 502.924 26.9386 2 -5 -6 -9 107.579 29.6082 2 -5 -7 11 8.79171 64.1632 2 -5 -7 10 166.713 62.7156 2 -5 -7 9 129.236 62.8447 2 -5 -7 8 137.154 63.2376 2 -5 -7 7 189.038 63.1072 2 -5 -7 6 665.285 70.0805 2 -5 -7 5 24.2715 57.1164 2 -5 -7 4 3127.65 102.714 2 -5 -7 3 563.459 65.4823 2 -5 -7 2 834.133 66.8288 2 -5 -7 1 11.9864 52.9292 2 -5 -7 0 563.841 62.5134 2 -5 -7 -1 46.7097 56.0751 2 -5 -7 -2 3287.42 91.7694 2 -5 -7 -3 163.817 50.7619 2 5 7 4 1673.23 47.8098 2 -5 -7 -5 183.937 30.2246 2 5 7 6 927.466 33.7517 2 -5 -7 -7 136.714 37.6851 2 -5 -8 10 24.2522 61.2363 2 -5 -8 9 12.1545 60.2421 2 -5 -8 8-17.2811 58.6594 2 -5 -8 7 273.163 65.7432 2 -5 -8 6 33.0206 59.9623 2 -5 -8 5 721.352 71.1448 2 -5 -8 4-30.8420 54.8142 2 -5 -8 3 34.9232 53.3641 2 -5 -8 2 5.11249 52.3880 2 -5 -8 1 41.9463 52.6337 2 -5 -8 0 58.7924 53.7111 2 -5 -8 -1 2089.61 78.7865 2 -5 -8 -2 65.2457 49.8020 2 -5 -8 -3 426.904 53.8895 2 -5 -8 -4 111.817 45.0002 2 -5 -8 -5 1923.85 68.3638 2 -5 -8 -6 22.3018 37.5191 2 -5 -9 9 29.5535 61.9135 2 -5 -9 8 46.4393 59.4021 2 -5 -9 7-8.89576 57.6776 2 -5 -9 6 1065.69 76.8160 2 -5 -9 5 110.859 58.2099 2 -5 -9 4 297.271 59.3318 2 -5 -9 3 13.8722 54.4543 2 -5 -9 2 468.997 61.7993 2 -5 -9 1 40.4141 52.1831 2 -5 -9 0 36.6438 52.1148 2 -5 -9 -1 79.4577 48.4690 2 -5 -9 -2 2747.29 90.2080 2 -5 -9 -3 55.2439 48.8918 2 -5 -10 8 20.6533 64.2982 2 -5 -10 7 663.737 77.2263 2 -5 -10 6 96.9154 62.7976 2 -5 -10 5 1593.76 88.7119 2 -5 -10 4 191.293 64.3054 2 -5 -10 3 1159.76 81.2283 2 -5 -10 2 25.6563 60.1719 2 5 13 -5 120.503 51.5116 2 -6 3 -13 208.019 59.2652 2 -6 0 -12 103.313 45.5042 2 -6 -2 -11 478.353 52.6987 2 -7 4 -7 36.9678 69.1807 2 -7 4 -8-20.9040 70.7341 2 -7 4 -9-6.96656 63.2332 2 -7 3 -2 65.1676 68.5150 2 -7 3 -3 151.415 76.2833 2 -7 3 -4 45.4989 64.5285 2 -7 3 -5 8.63702 66.2104 2 -7 3 -6 49.0867 64.7353 2 -7 3 -7-17.9255 62.9482 2 -7 3 -8-10.2356 58.1554 2 -7 3 -9 316.528 68.3029 2 -7 3 -10 56.2191 59.2244 2 -7 2 0 13.4316 66.6668 2 -7 2 -1 5.93206 63.3012 2 -7 2 -2 48.8426 62.3213 2 -7 2 -3 27.7912 69.3058 2 -7 2 -4 138.775 67.1609 2 -7 2 -5 7.91057 62.6625 2 -7 2 -6 123.339 66.3086 2 -7 2 -7 38.2026 61.0691 2 -7 2 -8 242.911 64.2068 2 -7 2 -9 36.9708 59.5348 2 -7 2 -10 18.5996 59.3122 2 -7 1 1 854.563 89.3014 2 -7 1 0 246.639 79.4564 2 -7 1 -1 94.9255 72.8940 2 -7 1 -2 1.71914 67.6444 2 -7 1 -3 64.8660 64.9229 2 -7 1 -4 28.5663 66.0293 2 -7 1 -5 236.856 69.2492 2 -7 1 -6 65.4601 62.0305 2 -7 1 -7-60.1159 60.8294 2 -7 1 -8 6.63552 61.5487 2 -7 1 -9-20.8256 61.4879 2 -7 0 -1 27.1497 68.1153 2 -7 0 -2 193.812 73.7620 2 -7 0 -3 56.5449 70.1209 2 -7 0 -4 39.7629 66.5717 2 -7 0 -5-1.77829 65.7897 2 -7 0 -6 53.2351 61.6820 2 -7 0 -7 92.9721 62.8087 2 -7 0 -8 166.491 59.6189 2 -7 0 -9 3.25119 54.6238 2 -7 -1 3-0.60208 78.9058 2 -7 -1 2 55.9551 82.1491 2 -7 -1 1 145.081 81.0514 2 -7 -1 0 24.3106 76.5253 2 -7 -1 -1 395.510 78.1330 2 -7 -1 -2-54.8131 72.4463 2 -7 -1 -3-27.1235 73.3981 2 -7 -1 -4 2.12321 69.8097 2 -7 -1 -5 347.498 72.1030 2 -7 -1 -6 17.9038 61.4249 2 -7 -1 -7 573.936 69.1234 2 -7 -1 -8 41.5732 57.1845 2 -7 -2 3 325.516 85.1755 2 -7 -2 1 71.8472 76.2307 2 -7 -2 0 453.909 83.4481 2 -7 -2 -1 50.2299 71.1695 2 -7 -2 -2-16.3246 71.2483 2 -7 -2 -3 2.57182 70.1715 2 -7 -2 -4 303.836 72.2674 2 -7 -2 -5 171.689 70.7197 2 -7 -2 -6 78.1705 65.3250 2 -7 -2 -7 10.9693 62.8169 2 -7 -2 -8-50.4174 62.0104 2 -7 -3 3 37.4934 78.5116 2 -7 -3 2 507.428 86.4137 2 -7 -3 1 80.0545 77.3472 2 -7 -3 0 16.1356 71.5947 2 -7 -3 -1 535.843 81.3516 2 -7 -3 -2 163.053 71.2927 2 -7 -3 -3 121.966 69.0970 2 -7 -3 -4 9.70336 64.3440 2 -7 -3 -5 23.4363 64.7184 2 -7 -3 -6-7.14523 62.5389 2 -7 -3 -7 413.164 68.5439 2 -7 -4 3-16.2251 73.3333 2 -7 -4 2 81.8132 74.5188 2 -7 -4 1 60.6452 72.8696 2 -7 -4 0 308.703 74.8719 2 -7 -4 -1 52.8099 68.7448 2 -7 -4 -2 53.5357 66.6885 2 -7 -4 -3 145.064 66.4540 2 -7 -4 -4 13.0275 60.5861 2 -7 -4 -5 47.5678 62.1455 2 -7 -4 -6 501.777 68.2975 2 -7 -4 -7 46.2244 56.6447 2 -7 -5 3 184.011 74.4753 2 -7 -5 2 36.6406 69.0608 2 -7 -5 1 24.6528 67.1889 2 -7 -5 0 75.3246 71.1420 2 -7 -5 -1 369.831 74.4158 2 -7 -5 -2 47.7017 64.7642 2 -7 -5 -3 54.0944 66.5556 2 -7 -5 -4 27.1198 64.4234 2 -7 -5 -5 231.539 63.6196 2 -7 -5 -6 177.127 61.3465 2 -7 -6 2 175.495 71.5045 2 -7 -6 1 39.4559 60.9541 2 -7 -6 0 316.618 68.2710 2 -7 -6 -1 25.3855 62.6142 2 -7 -6 -2 489.952 72.7576 2 -7 -6 -3 74.9802 60.5981 2 -7 -6 -4 71.7213 61.5106 2 -7 -6 -5 44.4345 53.2939 2 -7 -7 1 110.561 68.3106 2 -7 -7 0 319.221 75.7306 2 -7 -7 -1 707.752 82.5596 2 -7 -7 -2 93.4119 66.1170 2 -7 -7 -3 0.89899 62.1457 2 -7 -7 -4 10.4056 61.6747 2 -7 -7 -5 5.60207 57.2023 2 -7 -8 1 120.074 72.1806 2 -7 -8 0 339.123 76.7336 2 -7 -8 -1 49.9311 69.4122 2 -7 -8 -2 45.7644 62.2014 2 -7 -8 -3 28.6863 63.0364 2 -7 -9 0 136.426 71.3992 2 -7 -9 -1 327.783 69.7075 2 -7 -9 -2-23.0645 60.9603 2 0 0 0 0.00000 0.00000 0 TITL bmk2337c_twin1_hklf4 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 5.676828 12.074696 18.191215 87.0711 82.1105 81.1102 ZERR 4.00 0.000324 0.000603 0.000853 0.0040 0.0043 0.0044 LATT 1 SFAC C H N O S UNIT 40.00 48.00 16.00 8.00 4.00 SIZE 0.09 0.17 0.54 TREF HKLF 5 BASF 0.43358 END ; _shelx_hkl_checksum 69865 _shelx_res_file ; TITL bmk2337c in P-1 shelx.res created by SHELXL-2018/1 at 11:19:06 on 29-Jan-2024 CELL 0.71073 5.6768 12.0747 18.1912 87.071 82.110 81.110 ZERR 4.00 0.0003 0.0006 0.0009 0.004 0.004 0.004 LATT 1 SFAC C H N O S UNIT 56 52 4 4 4 MERG 2 MPLA C1 C2 C3 C4 C5 C6 S1 MPLA C7 C8 N1 O1 MPLA C9 C10 C11 C12 C13 C14 MPLA C15 C16 C17 C18 C19 C21 S2 MPLA C22 C23 N2 O2 MPLA C24 C25 C26 C27 C28 C29 eqiv $1 x+1, y, z eqiv $2 x-1, y, z htab n1 o1_$1 htab n2 o2_$2 FMAP 2 PLAN 10 SIZE 0.090 0.170 0.540 ACTA BOND $H CONF LIST 4 L.S. 4 WGHT 0.073700 0.551000 BASF 0.45074 FVAR 4.99157 C1 1 1.164123 -0.113049 0.110134 11.00000 0.04215 0.04849 = 0.03491 -0.00664 -0.00479 -0.00880 C2 1 1.381500 -0.180593 0.088986 11.00000 0.04430 0.06522 = 0.04926 -0.00498 0.00395 -0.01330 AFIX 43 H2 2 1.506625 -0.150022 0.060835 11.00000 -1.20000 AFIX 0 C3 1 1.412228 -0.291606 0.109340 11.00000 0.04659 0.06071 = 0.06606 -0.00472 0.00166 0.00590 AFIX 43 H3 2 1.558973 -0.335965 0.095112 11.00000 -1.20000 AFIX 0 C4 1 1.229420 -0.339041 0.150620 11.00000 0.05695 0.05073 = 0.06671 -0.00014 -0.00526 -0.00225 AFIX 43 H4 2 1.251613 -0.414900 0.164104 11.00000 -1.20000 AFIX 0 C5 1 1.014686 -0.272967 0.171508 11.00000 0.04920 0.05427 = 0.06220 -0.00196 0.00473 -0.01142 AFIX 43 H5 2 0.890629 -0.304415 0.199571 11.00000 -1.20000 AFIX 0 C6 1 0.979187 -0.160776 0.151696 11.00000 0.03978 0.05349 = 0.05645 -0.00613 0.00586 -0.00383 AFIX 43 H6 2 0.831850 -0.116989 0.166072 11.00000 -1.20000 AFIX 0 C7 1 0.838738 0.085907 0.109853 11.00000 0.05883 0.05379 = 0.05071 0.00359 -0.00992 -0.00155 AFIX 23 H7A 2 0.807561 0.158969 0.085390 11.00000 -1.20000 H7B 2 0.741087 0.037878 0.090528 11.00000 -1.20000 AFIX 0 C8 1 0.750516 0.099350 0.192497 11.00000 0.05069 0.04083 = 0.05004 0.00068 -0.00542 -0.00089 C9 1 0.878426 0.128283 0.313383 11.00000 0.04441 0.03804 = 0.04808 -0.00176 -0.00254 -0.00997 C10 1 1.065478 0.092831 0.354183 11.00000 0.04241 0.05928 = 0.05730 -0.00271 -0.00273 -0.00671 AFIX 43 H10 2 1.212546 0.058503 0.330670 11.00000 -1.20000 AFIX 0 C11 1 1.034971 0.108169 0.429850 11.00000 0.06277 0.08001 = 0.05591 -0.00024 -0.01634 -0.01754 AFIX 43 H11 2 1.161619 0.084293 0.457099 11.00000 -1.20000 AFIX 0 C12 1 0.818040 0.158592 0.464895 11.00000 0.06942 0.09032 = 0.05128 -0.01011 0.00116 -0.03078 AFIX 43 H12 2 0.796532 0.167685 0.515957 11.00000 -1.20000 AFIX 0 C13 1 0.634338 0.195261 0.424453 11.00000 0.05563 0.07665 = 0.06500 -0.02459 0.00912 -0.01716 AFIX 43 H13 2 0.488293 0.230248 0.448232 11.00000 -1.20000 AFIX 0 C14 1 0.661836 0.181235 0.348682 11.00000 0.04711 0.05433 = 0.06425 -0.01250 -0.00427 -0.00194 AFIX 43 H14 2 0.535726 0.207188 0.321611 11.00000 -1.20000 AFIX 0 C15 1 0.695377 0.625142 0.387394 11.00000 0.04217 0.05992 = 0.04170 -0.01337 0.00689 -0.01089 C16 1 0.837892 0.699919 0.405613 11.00000 0.05802 0.06994 = 0.05448 -0.01162 -0.00630 -0.02016 AFIX 43 H16 2 0.958419 0.676480 0.435258 11.00000 -1.20000 AFIX 0 C17 1 0.800002 0.809303 0.379540 11.00000 0.07258 0.06511 = 0.06981 -0.01157 -0.00168 -0.02768 AFIX 43 H17 2 0.897550 0.859209 0.391344 11.00000 -1.20000 AFIX 0 C18 1 0.622306 0.846243 0.336703 11.00000 0.06046 0.05595 = 0.07408 -0.00681 0.00979 -0.00520 AFIX 43 H18 2 0.598021 0.920754 0.320109 11.00000 -1.20000 AFIX 0 C19 1 0.479266 0.772311 0.318248 11.00000 0.04725 0.07637 = 0.07342 -0.00346 -0.00703 0.00041 AFIX 43 H19 2 0.357922 0.796749 0.289068 11.00000 -1.20000 AFIX 0 C21 1 0.516605 0.661552 0.343246 11.00000 0.04547 0.06669 = 0.06435 -0.01675 -0.00311 -0.01620 AFIX 43 H21 2 0.421285 0.611422 0.330344 11.00000 -1.20000 AFIX 0 C22 1 1.032556 0.430922 0.389163 11.00000 0.05706 0.06254 = 0.04698 0.00187 0.00008 -0.00456 AFIX 23 H22A 2 1.133364 0.478430 0.407477 11.00000 -1.20000 H22B 2 1.070250 0.356802 0.411605 11.00000 -1.20000 AFIX 0 C23 1 1.105152 0.422038 0.306508 11.00000 0.04832 0.04096 = 0.04753 0.00254 0.00110 -0.00460 C24 1 0.962788 0.390593 0.188391 11.00000 0.04107 0.03293 = 0.04684 -0.00173 0.00131 -0.00941 C25 1 0.770669 0.425337 0.149922 11.00000 0.03809 0.05716 = 0.06024 0.00004 0.00001 -0.00377 AFIX 43 H25 2 0.626080 0.460022 0.174787 11.00000 -1.20000 AFIX 0 C26 1 0.791280 0.409077 0.075047 11.00000 0.05393 0.07288 = 0.06137 0.00207 -0.01397 -0.01302 AFIX 43 H26 2 0.661178 0.434012 0.049420 11.00000 -1.20000 AFIX 0 C27 1 1.003212 0.356074 0.037371 11.00000 0.06289 0.07396 = 0.04711 -0.01101 0.00121 -0.02316 AFIX 43 H27 2 1.017265 0.344880 -0.013342 11.00000 -1.20000 AFIX 0 C28 1 1.192258 0.320364 0.076396 11.00000 0.04453 0.06650 = 0.06530 -0.02158 0.00598 -0.00623 AFIX 43 H28 2 1.335639 0.284254 0.051660 11.00000 -1.20000 AFIX 0 C29 1 1.174729 0.336770 0.151607 11.00000 0.04190 0.04961 = 0.05935 -0.01265 -0.00577 0.00117 AFIX 43 H29 2 1.304784 0.311726 0.177232 11.00000 -1.20000 AFIX 0 N1 3 0.916851 0.111302 0.236065 11.00000 0.04208 0.05215 = 0.04910 -0.00451 -0.00017 -0.00558 H1 2 1.062410 0.103189 0.214586 11.00000 -1.20000 N2 3 0.932008 0.408489 0.265900 11.00000 0.03948 0.05535 = 0.04747 -0.00372 0.00582 -0.00880 H2A 2 0.789860 0.419481 0.286261 11.00000 -1.20000 O1 4 0.538019 0.100296 0.214741 11.00000 0.04607 0.08783 = 0.06262 -0.01050 -0.00686 -0.00657 O2 4 1.314232 0.423842 0.281347 11.00000 0.05082 0.08187 = 0.05263 -0.00837 0.00205 -0.01551 S1 5 1.148012 0.030149 0.082805 11.00000 0.05693 0.05475 = 0.04882 0.00041 0.00077 -0.01239 S2 5 0.724634 0.484043 0.422679 11.00000 0.05793 0.06553 = 0.04868 -0.00268 0.01185 -0.01617 HKLF 5 REM bmk2337c in P-1 REM R1 = 0.0578 for 5708 Fo > 4sig(Fo) and 0.0778 for all 7742 data REM 314 parameters refined using 0 restraints END WGHT 0.0734 0.5580 REM Highest difference peak 0.233, deepest hole -0.226, 1-sigma level 0.049 Q1 1 0.6668 0.4561 0.3773 11.00000 0.05 0.23 Q2 1 0.6424 0.5600 0.4183 11.00000 0.05 0.23 Q3 1 1.1214 0.0178 0.0322 11.00000 0.05 0.22 Q4 1 0.9077 0.0914 0.4551 11.00000 0.05 0.22 Q5 1 0.9351 0.5838 0.4311 11.00000 0.05 0.22 Q6 1 1.3699 -0.2877 0.1548 11.00000 0.05 0.21 Q7 1 1.1513 -0.0580 0.1025 11.00000 0.05 0.20 Q8 1 0.9081 0.1290 0.2778 11.00000 0.05 0.20 Q9 1 0.9243 0.4235 0.0484 11.00000 0.05 0.20 Q10 1 1.0276 0.3265 0.1857 11.00000 0.05 0.19 ; _shelx_res_checksum 38705 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 1.1641(5) -0.1130(2) 0.11013(13) 0.0415(6) Uani d 1 . . C C2 1.3815(5) -0.1806(3) 0.08899(15) 0.0532(7) Uani d 1 . . H H2 1.506625 -0.150022 0.060835 0.064 Uiso calc 1 . . C C3 1.4122(6) -0.2916(3) 0.10934(17) 0.0600(8) Uani d 1 . . H H3 1.558973 -0.335965 0.095112 0.072 Uiso calc 1 . . C C4 1.2294(6) -0.3390(3) 0.15062(17) 0.0591(8) Uani d 1 . . H H4 1.251613 -0.414900 0.164104 0.071 Uiso calc 1 . . C C5 1.0147(6) -0.2730(3) 0.17151(17) 0.0560(8) Uani d 1 . . H H5 0.890629 -0.304415 0.199571 0.067 Uiso calc 1 . . C C6 0.9792(5) -0.1608(2) 0.15170(15) 0.0512(7) Uani d 1 . . H H6 0.831850 -0.116989 0.166072 0.061 Uiso calc 1 . . C C7 0.8387(6) 0.0859(3) 0.10985(15) 0.0551(8) Uani d 1 . . H H7A 0.807561 0.158969 0.085390 0.066 Uiso calc 1 . . H H7B 0.741087 0.037878 0.090528 0.066 Uiso calc 1 . . C C8 0.7505(6) 0.0994(2) 0.19250(15) 0.0480(7) Uani d 1 . . C C9 0.8784(5) 0.1283(2) 0.31338(14) 0.0434(6) Uani d 1 . . C C10 1.0655(5) 0.0928(3) 0.35418(16) 0.0534(7) Uani d 1 . . H H10 1.212546 0.058503 0.330670 0.064 Uiso calc 1 . . C C11 1.0350(7) 0.1082(3) 0.42985(17) 0.0648(9) Uani d 1 . . H H11 1.161619 0.084293 0.457099 0.078 Uiso calc 1 . . C C12 0.8180(7) 0.1586(3) 0.46490(18) 0.0689(10) Uani d 1 . . H H12 0.796532 0.167685 0.515957 0.083 Uiso calc 1 . . C C13 0.6343(6) 0.1953(3) 0.42445(18) 0.0658(9) Uani d 1 . . H H13 0.488293 0.230248 0.448232 0.079 Uiso calc 1 . . C C14 0.6618(6) 0.1812(2) 0.34868(17) 0.0557(7) Uani d 1 . . H H14 0.535726 0.207188 0.321611 0.067 Uiso calc 1 . . C C15 0.6954(5) 0.6251(2) 0.38739(14) 0.0483(7) Uani d 1 . . C C16 0.8379(6) 0.6999(3) 0.40561(17) 0.0594(8) Uani d 1 . . H H16 0.958419 0.676480 0.435258 0.071 Uiso calc 1 . . C C17 0.8000(7) 0.8093(3) 0.37954(19) 0.0677(9) Uani d 1 . . H H17 0.897550 0.859209 0.391344 0.081 Uiso calc 1 . . C C18 0.6223(6) 0.8462(3) 0.33670(19) 0.0655(9) Uani d 1 . . H H18 0.598021 0.920754 0.320109 0.079 Uiso calc 1 . . C C19 0.4793(6) 0.7723(3) 0.31825(19) 0.0667(9) Uani d 1 . . H H19 0.357922 0.796749 0.289068 0.080 Uiso calc 1 . . C C21 0.5166(6) 0.6616(3) 0.34325(17) 0.0579(8) Uani d 1 . . H H21 0.421285 0.611422 0.330344 0.069 Uiso calc 1 . . C C22 1.0326(6) 0.4309(3) 0.38916(15) 0.0568(8) Uani d 1 . . H H22A 1.133364 0.478430 0.407477 0.068 Uiso calc 1 . . H H22B 1.070250 0.356802 0.411605 0.068 Uiso calc 1 . . C C23 1.1052(6) 0.4220(2) 0.30651(15) 0.0467(7) Uani d 1 . . C C24 0.9628(5) 0.3906(2) 0.18839(14) 0.0405(6) Uani d 1 . . C C25 0.7707(5) 0.4253(3) 0.14992(16) 0.0529(7) Uani d 1 . . H H25 0.626080 0.460022 0.174787 0.063 Uiso calc 1 . . C C26 0.7913(6) 0.4091(3) 0.07505(18) 0.0619(8) Uani d 1 . . H H26 0.661178 0.434012 0.049420 0.074 Uiso calc 1 . . C C27 1.0032(6) 0.3561(3) 0.03737(16) 0.0604(8) Uani d 1 . . H H27 1.017265 0.344880 -0.013342 0.072 Uiso calc 1 . . C C28 1.1923(6) 0.3204(3) 0.07640(17) 0.0596(8) Uani d 1 . . H H28 1.335639 0.284254 0.051660 0.071 Uiso calc 1 . . C C29 1.1747(5) 0.3368(2) 0.15161(16) 0.0508(7) Uani d 1 . . H H29 1.304784 0.311726 0.177232 0.061 Uiso calc 1 . . N N1 0.9169(5) 0.1113(2) 0.23607(13) 0.0484(6) Uani d 1 . . H H1 1.062(6) 0.103(3) 0.2146(16) 0.058 Uiso d 1 . . N N2 0.9320(5) 0.4085(2) 0.26590(13) 0.0483(6) Uani d 1 . . H H2A 0.790(6) 0.419(3) 0.2863(17) 0.058 Uiso d 1 . . O O1 0.5380(4) 0.1003(2) 0.21474(12) 0.0656(6) Uani d 1 . . O O2 1.3142(4) 0.4238(2) 0.28135(11) 0.0618(6) Uani d 1 . . S S1 1.14801(15) 0.03015(6) 0.08281(4) 0.0539(2) Uani d 1 . . S S2 0.72463(16) 0.48404(7) 0.42268(4) 0.0584(2) Uani d 1 . . loop_ _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 C1 0.0422(15) 0.0485(15) 0.0349(12) -0.0088(13) -0.0048(11) -0.0066(11) C2 0.0443(17) 0.0652(19) 0.0493(15) -0.0133(15) 0.0039(13) -0.0050(14) C3 0.0466(18) 0.061(2) 0.0661(18) 0.0059(16) 0.0017(15) -0.0047(15) C4 0.057(2) 0.0507(17) 0.0667(19) -0.0023(16) -0.0053(16) -0.0001(14) C5 0.0492(18) 0.0543(18) 0.0622(18) -0.0114(15) 0.0047(15) -0.0020(14) C6 0.0398(16) 0.0535(17) 0.0564(16) -0.0038(14) 0.0059(13) -0.0061(13) C7 0.0588(19) 0.0538(17) 0.0507(16) -0.0015(15) -0.0099(14) 0.0036(13) C8 0.0507(18) 0.0408(15) 0.0500(15) -0.0009(14) -0.0054(14) 0.0007(12) C9 0.0444(16) 0.0380(14) 0.0481(14) -0.0100(12) -0.0025(12) -0.0018(11) C10 0.0424(16) 0.0593(18) 0.0573(16) -0.0067(14) -0.0027(14) -0.0027(13) C11 0.063(2) 0.080(2) 0.0559(17) -0.0175(19) -0.0163(17) -0.0002(16) C12 0.069(2) 0.090(3) 0.0513(17) -0.031(2) 0.0012(17) -0.0101(17) C13 0.056(2) 0.077(2) 0.065(2) -0.0172(18) 0.0091(17) -0.0246(17) C14 0.0471(17) 0.0543(18) 0.0642(18) -0.0019(15) -0.0043(15) -0.0125(14) C15 0.0422(16) 0.0599(17) 0.0417(13) -0.0109(14) 0.0069(12) -0.0134(12) C16 0.058(2) 0.070(2) 0.0545(17) -0.0202(17) -0.0063(15) -0.0116(15) C17 0.073(2) 0.065(2) 0.070(2) -0.0277(19) -0.0017(18) -0.0116(17) C18 0.060(2) 0.0559(19) 0.074(2) -0.0052(17) 0.0098(18) -0.0068(16) C19 0.0473(19) 0.076(2) 0.073(2) 0.0004(18) -0.0070(17) -0.0035(18) C21 0.0455(17) 0.067(2) 0.0643(18) -0.0162(16) -0.0031(15) -0.0167(16) C22 0.0571(19) 0.0625(19) 0.0470(16) -0.0046(16) 0.0001(14) 0.0019(14) C23 0.0483(17) 0.0410(15) 0.0475(15) -0.0046(13) 0.0011(14) 0.0025(12) C24 0.0411(15) 0.0329(13) 0.0468(14) -0.0094(12) 0.0013(12) -0.0017(10) C25 0.0381(16) 0.0572(18) 0.0602(18) -0.0038(14) 0.0000(14) 0.0000(14) C26 0.0539(19) 0.073(2) 0.0614(19) -0.0130(17) -0.0140(16) 0.0021(16) C27 0.063(2) 0.074(2) 0.0471(15) -0.0232(18) 0.0012(15) -0.0110(14) C28 0.0445(18) 0.066(2) 0.0653(19) -0.0062(16) 0.0060(15) -0.0216(15) C29 0.0419(16) 0.0496(16) 0.0593(17) 0.0012(14) -0.0058(14) -0.0126(13) N1 0.0421(14) 0.0522(14) 0.0491(13) -0.0056(12) -0.0002(11) -0.0045(11) N2 0.0395(13) 0.0554(14) 0.0475(13) -0.0088(12) 0.0058(11) -0.0037(10) O1 0.0461(13) 0.0878(16) 0.0626(13) -0.0066(12) -0.0069(11) -0.0105(11) O2 0.0508(13) 0.0819(15) 0.0526(11) -0.0155(12) 0.0021(10) -0.0084(10) S1 0.0569(5) 0.0547(4) 0.0488(4) -0.0124(4) 0.0008(4) 0.0004(3) S2 0.0579(5) 0.0655(5) 0.0487(4) -0.0162(4) 0.0119(4) -0.0027(3) 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' loop_ _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_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 . . 118.9(3) ? C2 C1 S1 . . 116.2(2) ? C6 C1 S1 . . 124.9(2) ? C3 C2 C1 . . 120.2(3) ? C3 C2 H2 . . 119.9 ? C1 C2 H2 . . 119.9 ? C2 C3 C4 . . 121.0(3) ? C2 C3 H3 . . 119.5 ? C4 C3 H3 . . 119.5 ? C5 C4 C3 . . 119.0(3) ? C5 C4 H4 . . 120.5 ? C3 C4 H4 . . 120.5 ? C4 C5 C6 . . 121.1(3) ? C4 C5 H5 . . 119.5 ? C6 C5 H5 . . 119.5 ? C5 C6 C1 . . 119.8(3) ? C5 C6 H6 . . 120.1 ? C1 C6 H6 . . 120.1 ? C8 C7 S1 . . 118.2(2) ? C8 C7 H7A . . 107.8 ? S1 C7 H7A . . 107.8 ? C8 C7 H7B . . 107.8 ? S1 C7 H7B . . 107.8 ? H7A C7 H7B . . 107.1 ? O1 C8 N1 . . 124.2(3) ? O1 C8 C7 . . 119.3(3) ? N1 C8 C7 . . 116.5(3) ? C10 C9 C14 . . 119.4(3) ? C10 C9 N1 . . 118.5(3) ? C14 C9 N1 . . 122.0(3) ? C9 C10 C11 . . 120.2(3) ? C9 C10 H10 . . 119.9 ? C11 C10 H10 . . 119.9 ? C12 C11 C10 . . 120.1(3) ? C12 C11 H11 . . 119.9 ? C10 C11 H11 . . 119.9 ? C13 C12 C11 . . 119.7(3) ? C13 C12 H12 . . 120.2 ? C11 C12 H12 . . 120.2 ? C12 C13 C14 . . 121.0(3) ? C12 C13 H13 . . 119.5 ? C14 C13 H13 . . 119.5 ? C13 C14 C9 . . 119.5(3) ? C13 C14 H14 . . 120.2 ? C9 C14 H14 . . 120.2 ? C16 C15 C21 . . 119.5(3) ? C16 C15 S2 . . 121.9(2) ? C21 C15 S2 . . 118.5(2) ? C17 C16 C15 . . 119.4(3) ? C17 C16 H16 . . 120.3 ? C15 C16 H16 . . 120.3 ? C18 C17 C16 . . 121.5(3) ? C18 C17 H17 . . 119.3 ? C16 C17 H17 . . 119.3 ? C17 C18 C19 . . 119.5(3) ? C17 C18 H18 . . 120.2 ? C19 C18 H18 . . 120.2 ? C18 C19 C21 . . 119.8(3) ? C18 C19 H19 . . 120.1 ? C21 C19 H19 . . 120.1 ? C19 C21 C15 . . 120.2(3) ? C19 C21 H21 . . 119.9 ? C15 C21 H21 . . 119.9 ? C23 C22 S2 . . 118.5(2) ? C23 C22 H22A . . 107.7 ? S2 C22 H22A . . 107.7 ? C23 C22 H22B . . 107.7 ? S2 C22 H22B . . 107.7 ? H22A C22 H22B . . 107.1 ? O2 C23 N2 . . 124.4(3) ? O2 C23 C22 . . 118.9(3) ? N2 C23 C22 . . 116.6(3) ? C25 C24 C29 . . 119.6(3) ? C25 C24 N2 . . 118.3(2) ? C29 C24 N2 . . 122.2(3) ? C26 C25 C24 . . 120.4(3) ? C26 C25 H25 . . 119.8 ? C24 C25 H25 . . 119.8 ? C25 C26 C27 . . 120.7(3) ? C25 C26 H26 . . 119.7 ? C27 C26 H26 . . 119.7 ? C28 C27 C26 . . 118.5(3) ? C28 C27 H27 . . 120.8 ? C26 C27 H27 . . 120.8 ? C27 C28 C29 . . 121.5(3) ? C27 C28 H28 . . 119.3 ? C29 C28 H28 . . 119.3 ? C24 C29 C28 . . 119.4(3) ? C24 C29 H29 . . 120.3 ? C28 C29 H29 . . 120.3 ? C8 N1 C9 . . 127.0(3) ? C8 N1 H1 . . 115(2) ? C9 N1 H1 . . 118(2) ? C23 N2 C24 . . 126.2(2) ? C23 N2 H2A . . 118(2) ? C24 N2 H2A . . 115(2) ? C1 S1 C7 . . 103.55(14) ? C15 S2 C22 . . 102.38(14) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.388(4) ? C1 C6 . 1.389(4) ? C1 S1 . 1.767(3) ? C2 C3 . 1.363(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.376(5) ? C3 H3 . 0.9300 ? C4 C5 . 1.368(4) ? C4 H4 . 0.9300 ? C5 C6 . 1.375(4) ? C5 H5 . 0.9300 ? C6 H6 . 0.9300 ? C7 C8 . 1.527(4) ? C7 S1 . 1.791(3) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 O1 . 1.217(4) ? C8 N1 . 1.342(4) ? C9 C10 . 1.380(4) ? C9 C14 . 1.384(4) ? C9 N1 . 1.414(3) ? C10 C11 . 1.382(4) ? C10 H10 . 0.9300 ? C11 C12 . 1.373(5) ? C11 H11 . 0.9300 ? C12 C13 . 1.364(5) ? C12 H12 . 0.9300 ? C13 C14 . 1.382(4) ? C13 H13 . 0.9300 ? C14 H14 . 0.9300 ? C15 C16 . 1.382(4) ? C15 C21 . 1.385(4) ? C15 S2 . 1.781(3) ? C16 C17 . 1.375(5) ? C16 H16 . 0.9300 ? C17 C18 . 1.366(5) ? C17 H17 . 0.9300 ? C18 C19 . 1.378(5) ? C18 H18 . 0.9300 ? C19 C21 . 1.385(5) ? C19 H19 . 0.9300 ? C21 H21 . 0.9300 ? C22 C23 . 1.508(4) ? C22 S2 . 1.800(3) ? C22 H22A . 0.9700 ? C22 H22B . 0.9700 ? C23 O2 . 1.215(4) ? C23 N2 . 1.342(4) ? C24 C25 . 1.376(4) ? C24 C29 . 1.378(4) ? C24 N2 . 1.420(3) ? C25 C26 . 1.373(4) ? C25 H25 . 0.9300 ? C26 C27 . 1.381(5) ? C26 H26 . 0.9300 ? C27 C28 . 1.370(5) ? C27 H27 . 0.9300 ? C28 C29 . 1.380(4) ? C28 H28 . 0.9300 ? C29 H29 . 0.9300 ? N1 H1 . 0.86(3) ? N2 H2A . 0.83(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O1 1_655 0.86(3) 2.70(3) 3.477(3) 152(3) yes N2 H2A O2 1_455 0.83(3) 2.71(4) 3.456(3) 150(3) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . . . . -0.5(4) ? S1 C1 C2 C3 . . . . 178.3(2) ? C1 C2 C3 C4 . . . . 0.4(5) ? C2 C3 C4 C5 . . . . -0.3(5) ? C3 C4 C5 C6 . . . . 0.3(5) ? C4 C5 C6 C1 . . . . -0.4(5) ? C2 C1 C6 C5 . . . . 0.5(4) ? S1 C1 C6 C5 . . . . -178.2(2) ? S1 C7 C8 O1 . . . . -155.7(3) ? S1 C7 C8 N1 . . . . 25.3(4) ? C14 C9 C10 C11 . . . . 1.3(4) ? N1 C9 C10 C11 . . . . 179.9(3) ? C9 C10 C11 C12 . . . . 0.1(5) ? C10 C11 C12 C13 . . . . -1.2(5) ? C11 C12 C13 C14 . . . . 0.8(5) ? C12 C13 C14 C9 . . . . 0.6(5) ? C10 C9 C14 C13 . . . . -1.6(4) ? N1 C9 C14 C13 . . . . 179.8(3) ? C21 C15 C16 C17 . . . . -0.1(4) ? S2 C15 C16 C17 . . . . -177.0(2) ? C15 C16 C17 C18 . . . . 0.8(5) ? C16 C17 C18 C19 . . . . -0.8(5) ? C17 C18 C19 C21 . . . . 0.0(5) ? C18 C19 C21 C15 . . . . 0.7(5) ? C16 C15 C21 C19 . . . . -0.7(4) ? S2 C15 C21 C19 . . . . 176.3(2) ? S2 C22 C23 O2 . . . . 155.3(3) ? S2 C22 C23 N2 . . . . -27.0(4) ? C29 C24 C25 C26 . . . . -1.6(4) ? N2 C24 C25 C26 . . . . -179.5(3) ? C24 C25 C26 C27 . . . . 1.1(5) ? C25 C26 C27 C28 . . . . -0.1(5) ? C26 C27 C28 C29 . . . . -0.3(5) ? C25 C24 C29 C28 . . . . 1.2(4) ? N2 C24 C29 C28 . . . . 179.0(3) ? C27 C28 C29 C24 . . . . -0.2(5) ? O1 C8 N1 C9 . . . . -0.9(5) ? C7 C8 N1 C9 . . . . 178.0(2) ? C10 C9 N1 C8 . . . . 153.0(3) ? C14 C9 N1 C8 . . . . -28.4(4) ? O2 C23 N2 C24 . . . . 2.1(5) ? C22 C23 N2 C24 . . . . -175.4(2) ? C25 C24 N2 C23 . . . . -152.4(3) ? C29 C24 N2 C23 . . . . 29.7(4) ? C2 C1 S1 C7 . . . . 173.7(2) ? C6 C1 S1 C7 . . . . -7.6(3) ? C8 C7 S1 C1 . . . . 72.1(3) ? C16 C15 S2 C22 . . . . -59.3(3) ? C21 C15 S2 C22 . . . . 123.7(2) ? C23 C22 S2 C15 . . . . -65.1(3) ?