#------------------------------------------------------------------------------ #$Date: 2019-10-08 12:40:47 +0300 (Tue, 08 Oct 2019) $ #$Revision: 219163 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234477.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_7234477 loop_ _publ_author_name 'Karattu Chali Naeem' 'Akhila Subhakumari' 'Sunil Varughese' 'Vijayakumar C. Nair' _publ_section_title ; Heteroatom induced contrasting effects on the stimuli responsive properties of anthracene based donor-pi-acceptor fluorophores ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 10225 _journal_page_last 10231 _journal_paper_doi 10.1039/C5TC02062J _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C23 H15 N S' _chemical_formula_sum 'C23 H15 N S' _chemical_formula_weight 337.42 _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' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 107.08(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.853(14) _cell_length_b 14.006(19) _cell_length_c 12.99(2) _cell_measurement_reflns_used 2975 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 3.1 _cell_volume 1714(4) _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_data_collection ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1228 _diffrn_reflns_av_unetI/netI 0.0743 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12541 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.241 _diffrn_reflns_theta_min 3.340 _exptl_absorpt_coefficient_mu 0.193 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.733 _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.308 _exptl_crystal_description Block _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.345 _refine_diff_density_min -0.326 _refine_diff_density_rms 0.079 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3390 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.120 _refine_ls_R_factor_all 0.1057 _refine_ls_R_factor_gt 0.0811 _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^)+(0.1333P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2107 _refine_ls_wR_factor_ref 0.2467 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2651 _reflns_number_total 3390 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-10225.cif _cod_data_source_block 2 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7234477 _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 0.962 _shelx_estimated_absorpt_t_max 0.962 _shelxl_version_number 2013-4 _shelx_res_file ; TITL datam in P21/c CELL 0.71073 9.853 14.006 12.99 90 107.08 90 ZERR 4 0.014 0.019 0.02 0 0.02 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N S UNIT 92 60 4 4 L.S. 15 FMAP 2 ACTA BOND $H SIZE 0.2 0.2 0.2 CONF MERG 2 OMIT -2 52.5 REM D:\Data\Vijayakumar\abt\DATAM.hkl WGHT 0.133300 0.337100 FVAR 0.47545 C2 1 0.548127 0.055000 0.223716 11.00000 0.04066 0.04865 = 0.03803 -0.00107 0.01362 -0.00437 C4 1 0.415546 -0.056983 0.083817 11.00000 0.04246 0.04836 = 0.03958 0.00155 0.01656 -0.00715 C5 1 0.347446 0.029961 0.093223 11.00000 0.04155 0.05365 = 0.03615 -0.00113 0.01588 -0.00695 C6 1 0.210487 0.047888 0.024171 11.00000 0.04130 0.06804 = 0.05049 -0.00998 0.01287 0.00386 AFIX 43 H6 2 0.164281 0.104939 0.028688 11.00000 -1.20000 AFIX 0 C7 1 0.145651 -0.020947 -0.050686 11.00000 0.04075 0.07828 = 0.04605 -0.00685 0.00973 -0.01259 AFIX 43 H7 2 0.054371 -0.010242 -0.095766 11.00000 -1.20000 AFIX 0 C8 1 0.214845 -0.106042 -0.059651 11.00000 0.05721 0.06595 = 0.04174 -0.00443 0.01138 -0.02144 AFIX 43 H8 2 0.169456 -0.150465 -0.111578 11.00000 -1.20000 AFIX 0 C9 1 0.349013 -0.125666 0.006799 11.00000 0.06050 0.04591 = 0.04935 -0.00572 0.01929 -0.01235 AFIX 43 H9 2 0.394222 -0.182787 0.000806 11.00000 -1.20000 AFIX 0 C10 1 0.652236 0.102617 0.311741 11.00000 0.04554 0.05097 = 0.04154 -0.00416 0.01000 -0.00627 AFIX 43 H10 2 0.627770 0.161278 0.334758 11.00000 -1.20000 AFIX 0 C11 1 0.779977 0.067651 0.361316 11.00000 0.05051 0.04281 = 0.04607 0.00055 0.01265 -0.00352 AFIX 43 H11 2 0.803675 0.010130 0.335228 11.00000 -1.20000 AFIX 0 C12 1 0.888808 0.110462 0.453749 11.00000 0.04733 0.03839 = 0.03533 0.00350 0.00736 0.00416 C13 1 1.063279 0.102396 0.346894 11.00000 0.05991 0.05367 = 0.04929 0.00622 0.01796 0.01122 AFIX 43 H13 2 0.995188 0.075305 0.288887 11.00000 -1.20000 AFIX 0 C14 1 1.195788 0.119342 0.338959 11.00000 0.06635 0.06896 = 0.08219 0.00750 0.04267 0.01301 AFIX 43 H14 2 1.217414 0.102424 0.276345 11.00000 -1.20000 AFIX 0 C15 1 1.299768 0.161800 0.423573 11.00000 0.04798 0.08438 = 0.09438 0.00797 0.02986 0.00481 AFIX 43 H15 2 1.388877 0.174490 0.415782 11.00000 -1.20000 AFIX 0 C16 1 1.272480 0.184767 0.516964 11.00000 0.04386 0.06623 = 0.08007 0.00249 0.01100 -0.00189 AFIX 43 H16 2 1.343242 0.212939 0.572360 11.00000 -1.20000 AFIX 0 C17 1 1.106365 0.184480 0.628382 11.00000 0.05269 0.04557 = 0.04544 -0.00464 -0.00134 0.00407 AFIX 43 H17 2 1.177256 0.210646 0.685257 11.00000 -1.20000 AFIX 0 C18 1 0.948751 0.176635 0.744469 11.00000 0.09173 0.04752 = 0.04340 -0.00078 0.01810 0.01030 AFIX 43 H18 2 1.022296 0.197512 0.802989 11.00000 -1.20000 AFIX 0 C19 1 0.820032 0.158196 0.757769 11.00000 0.10751 0.06313 = 0.05207 0.00623 0.03734 0.00770 AFIX 43 H19 2 0.806210 0.166304 0.825037 11.00000 -1.20000 AFIX 0 C20 1 0.706855 0.126759 0.670095 11.00000 0.07665 0.07552 = 0.07241 0.01356 0.04311 0.00672 AFIX 43 H20 2 0.617885 0.116774 0.679402 11.00000 -1.20000 AFIX 0 C21 1 0.726343 0.110781 0.571566 11.00000 0.05807 0.05957 = 0.05516 0.00882 0.02331 0.00211 AFIX 43 H21 2 0.651682 0.087047 0.515685 11.00000 -1.20000 AFIX 0 C22 1 0.860719 0.130159 0.553084 11.00000 0.04904 0.03793 = 0.04109 0.00729 0.01091 0.00343 C23 1 0.973882 0.164670 0.642374 11.00000 0.06222 0.03817 = 0.03822 -0.00146 0.01056 0.00914 C24 1 1.026309 0.125544 0.443252 11.00000 0.04052 0.04031 = 0.04177 0.00533 0.00804 0.00697 C25 1 1.134851 0.166102 0.531772 11.00000 0.04236 0.04328 = 0.04948 0.00360 0.00552 0.00710 N1 3 0.424801 0.092088 0.172652 11.00000 0.04049 0.05621 = 0.04033 -0.00610 0.01185 0.00496 S3 4 0.580658 -0.059857 0.179174 11.00000 0.04655 0.04693 = 0.04737 -0.00158 0.01037 0.00104 HKLF 4 1 -1 0 0 0 0 -1 0 -1 0 REM datam in P21/c REM R1 = 0.0811 for 2651 Fo > 4sig(Fo) and 0.1057 for all 3390 data REM 226 parameters refined using 0 restraints END WGHT 0.1349 0.2152 REM Highest difference peak 0.345, deepest hole -0.326, 1-sigma level 0.079 Q1 1 0.5738 0.0014 0.1831 11.00000 0.05 0.34 Q2 1 0.4882 -0.0612 0.1240 11.00000 0.05 0.27 Q3 1 0.1956 -0.2000 -0.0590 11.00000 0.05 0.26 Q4 1 1.2533 0.1754 0.8405 11.00000 0.05 0.26 Q5 1 0.7527 0.1378 0.8560 11.00000 0.05 0.26 Q6 1 1.0258 0.1242 0.8205 11.00000 0.05 0.25 Q7 1 0.1488 -0.1984 -0.0520 11.00000 0.05 0.25 Q8 1 0.3619 -0.1618 0.0168 11.00000 0.05 0.25 Q9 1 0.2113 0.1880 -0.0420 11.00000 0.05 0.25 Q10 1 0.1807 0.1227 0.0200 11.00000 0.05 0.24 Q11 1 0.2579 -0.1204 -0.0066 11.00000 0.05 0.24 Q12 1 0.7330 -0.1334 0.1201 11.00000 0.05 0.24 Q13 1 0.9204 0.0460 0.4162 11.00000 0.05 0.24 Q14 1 0.5154 0.1379 0.1390 11.00000 0.05 0.24 Q15 1 1.1731 0.0056 0.3939 11.00000 0.05 0.23 Q16 1 1.3442 0.2687 0.6038 11.00000 0.05 0.23 Q17 1 0.6493 0.1318 0.6664 11.00000 0.05 0.23 Q18 1 0.9579 0.0556 0.5970 11.00000 0.05 0.23 Q19 1 0.8732 0.0681 0.5383 11.00000 0.05 0.23 Q20 1 0.9365 0.0643 0.2655 11.00000 0.05 0.23 ; _shelx_res_checksum 80807 _shelx_hkl_file ; 0 3 0 -0.02 0.87 0 -3 0 -0.20 0.66 0 4 0 0.64 1.26 0 -4 0 1.64 0.87 0 5 0 0.29 0.60 0 -5 0 0.54 0.68 0 6 0 205.16 4.48 0 7 0 0.96 0.74 0 8 0 314.02 7.76 0 9 0 -0.36 1.33 0 -10 0 176.11 7.96 0 10 0 188.11 8.75 0 -11 0 4.30 3.58 0 11 0 2.96 3.21 0 -12 0 26.43 3.91 0 12 0 38.61 6.35 0 -13 0 1.43 1.77 0 13 0 3.09 3.76 0 -14 0 8.89 3.57 0 14 0 40.88 8.78 0 -15 0 1.80 2.38 0 -16 0 9.46 3.13 0 2 -1 46.52 2.52 0 -2 1 37.02 1.59 0 -2 -1 31.25 3.47 0 -2 -1 40.29 1.64 0 2 -1 33.98 2.00 0 -2 1 41.75 1.47 0 3 -1 41.86 1.56 0 -3 1 41.94 1.30 0 -3 -1 45.64 1.95 0 3 1 36.98 1.48 0 -3 -1 35.24 1.16 0 3 -1 35.35 1.44 0 -3 1 30.54 3.13 0 -4 1 266.72 3.24 0 4 1 261.91 3.58 0 -5 -1 133.27 3.87 0 -5 1 136.32 2.70 0 -6 -1 0.89 1.37 0 6 1 1.35 0.96 0 6 -1 1.23 1.05 0 -7 -1 128.22 3.73 0 7 1 139.28 3.77 0 7 -1 113.92 3.54 0 -8 -1 13.32 2.88 0 8 1 10.34 2.19 0 8 -1 15.16 6.85 0 -9 -1 14.44 2.86 0 9 1 13.10 3.13 0 9 -1 12.32 4.50 0 -10 -1 40.30 6.39 0 10 1 50.29 5.02 0 10 -1 45.89 5.19 0 -11 -1 150.00 10.06 0 -11 1 213.48 13.70 0 11 1 135.74 9.47 0 11 -1 136.39 10.79 0 -12 -1 5.10 3.22 0 -12 1 4.77 3.03 0 12 1 4.58 3.03 0 12 -1 1.86 2.79 0 -13 -1 -0.75 1.92 0 -13 1 2.72 2.42 0 13 -1 1.13 2.13 0 -14 -1 4.15 3.12 0 -14 1 2.32 2.45 0 14 -1 2.82 2.15 0 -15 -1 15.49 4.08 0 -15 1 15.17 3.17 0 15 -1 17.62 4.18 0 -16 -1 1.87 2.91 0 -16 1 3.90 2.54 0 16 -1 28.58 3.90 0 1 -2 15.47 1.98 0 -1 2 11.19 1.38 0 -1 -2 11.91 1.56 0 1 2 10.89 1.36 0 1 -2 14.20 2.11 0 -1 2 9.55 1.44 0 2 -2 11.03 1.52 0 -2 2 7.79 1.20 0 -2 -2 8.73 1.44 0 2 2 7.52 0.93 0 2 -2 7.92 1.35 0 -2 2 6.46 1.05 0 -3 2 238.48 2.98 0 -3 -2 245.28 3.36 0 4 -2 117.18 2.94 0 -4 2 138.14 2.66 0 -4 -2 131.35 3.23 0 5 -2 6.72 1.94 0 -5 2 5.49 2.35 0 -5 -2 5.31 1.89 0 -5 -2 4.12 1.39 0 5 -2 3.56 1.73 0 -5 2 5.26 0.96 0 -6 -2 29.12 2.29 0 6 -2 28.77 2.21 0 -7 -2 33.16 2.45 0 7 -2 22.96 3.21 0 -8 -2 282.23 10.26 0 8 -2 236.72 11.86 0 -9 -2 5.80 2.14 0 9 -2 7.52 2.90 0 -10 -2 22.09 4.59 0 10 -2 16.96 5.08 0 -11 -2 5.33 3.46 0 11 -2 0.83 2.17 0 -12 -2 13.50 2.97 0 12 -2 9.80 4.80 0 -13 -2 32.54 5.77 0 -13 2 32.67 5.25 0 13 -2 22.58 10.05 0 -14 -2 4.78 2.63 0 -14 2 5.97 3.11 0 14 -2 6.86 2.95 0 -15 -2 1.88 1.55 0 -15 2 -0.35 1.59 0 15 -2 1.29 1.79 0 -16 2 0.47 1.54 0 0 -3 0.18 1.12 0 0 3 -0.40 0.85 0 0 -3 0.00 0.82 0 0 3 1.99 0.88 0 1 -3 6639.39 635.93 0 -1 3 7696.97 737.21 0 -1 -3 7068.60 677.04 0 1 3 6702.68 641.96 0 1 -3 4630.28 24.96 0 2 -3 699.99 5.50 0 -2 3 720.70 5.38 0 3 3 158.06 2.29 0 3 -3 137.13 2.81 0 -4 -3 591.04 5.39 0 5 -3 2.88 1.54 0 -5 3 1.94 0.93 0 -5 -3 0.78 0.91 0 5 -3 1.93 1.45 0 6 -3 25.35 3.15 0 -6 -3 26.81 3.41 0 6 -3 28.69 2.77 0 -7 -3 46.50 2.99 0 7 -3 32.20 3.64 0 -8 -3 49.26 3.48 0 8 -3 83.68 4.49 0 -9 -3 121.27 6.19 0 9 -3 74.84 8.72 0 -10 -3 31.03 4.71 0 10 -3 24.43 7.16 0 -11 -3 5.44 3.02 0 11 -3 7.81 4.35 0 -12 -3 17.53 4.22 0 12 -3 18.49 6.59 0 -13 -3 1.26 1.68 0 13 -3 5.15 3.35 0 -14 -3 5.30 2.61 0 -14 3 0.74 1.76 0 14 -3 1.09 2.00 0 -15 -3 4.62 3.02 0 -15 3 5.46 2.43 0 15 -3 2.23 1.46 0 0 -4 8772.30 840.22 0 0 4 7627.11 730.55 0 0 4 9999.99 957.75 0 2 -4 48.59 2.39 0 -2 4 65.22 1.82 0 -2 -4 53.23 1.73 0 2 4 54.57 1.35 0 2 -4 49.83 2.22 0 3 -4 -0.67 0.94 0 -3 4 2.18 1.04 0 -3 -4 -0.26 0.99 0 3 4 0.31 0.62 0 3 -4 0.50 1.04 0 -3 4 1.05 0.91 0 4 -4 7.73 2.85 0 -4 4 4.53 0.94 0 -4 -4 8.29 1.37 0 4 4 5.53 0.96 0 4 -4 6.92 1.95 0 -4 4 5.30 0.85 0 5 -4 120.19 3.25 0 -5 -4 149.20 3.30 0 5 -4 148.84 3.80 0 6 -4 143.92 3.74 0 7 -4 12.71 2.46 0 -7 -4 12.95 2.39 0 7 -4 15.00 3.01 0 -8 -4 67.71 4.86 0 8 -4 56.85 4.60 0 -10 -4 93.70 5.59 0 10 -4 87.88 6.01 0 -11 -4 4.77 2.39 0 11 -4 2.46 1.66 0 -12 -4 6.31 2.60 0 12 -4 2.85 3.02 0 -13 -4 18.29 4.13 0 13 -4 17.98 7.55 0 -14 -4 5.99 2.44 0 -14 4 0.23 1.75 0 14 -4 0.46 1.44 0 -15 -4 3.56 2.33 0 -15 4 4.13 2.21 0 15 -4 6.04 3.14 0 0 -5 -1.47 1.44 0 0 5 1.15 1.33 0 0 -5 0.18 0.79 0 0 5 -0.06 0.58 0 0 5 0.45 0.38 0 -1 -5 68.31 2.21 0 -1 -5 62.80 1.68 0 1 -5 66.28 2.57 0 3 -5 23.69 2.67 0 -3 5 24.08 2.51 0 -3 -5 18.18 2.01 0 3 5 27.15 2.56 0 3 -5 28.07 3.21 0 -3 5 21.19 2.47 0 4 5 299.64 3.57 0 4 -5 288.37 4.58 0 5 -5 56.71 4.00 0 -5 -5 53.65 2.26 0 5 -5 32.43 2.34 0 6 -5 34.02 5.15 0 -6 -5 34.40 3.94 0 6 -5 31.46 4.01 0 7 -5 82.17 4.60 0 -7 -5 61.10 3.66 0 7 -5 51.11 3.83 0 8 -5 66.85 4.73 0 -8 -5 76.03 5.32 0 8 -5 74.03 5.36 0 -9 -5 57.36 4.37 0 9 -5 43.14 4.63 0 -10 -5 54.65 5.18 0 10 -5 61.05 5.84 0 -11 -5 15.90 3.22 0 11 -5 7.21 4.96 0 -12 -5 6.22 2.30 0 12 -5 2.10 2.57 0 -13 -5 2.73 1.74 0 13 -5 1.57 1.47 0 -14 -5 3.01 2.22 0 14 -5 4.32 2.82 0 -15 -5 2.20 2.06 0 -15 5 1.27 2.19 0 15 -5 0.45 1.71 0 0 -6 8.95 1.79 0 0 6 10.82 1.53 0 0 -6 13.99 1.75 0 0 6 9.14 1.02 0 0 6 0.75 0.50 0 -1 6 224.13 3.64 0 -1 -6 227.36 3.41 0 3 -6 0.04 0.99 0 -3 -6 -0.37 0.86 0 3 6 0.99 0.79 0 3 -6 1.37 1.24 0 4 -6 78.90 2.80 0 -4 -6 89.22 2.56 0 4 6 86.57 2.30 0 4 -6 66.86 2.91 0 5 -6 114.41 5.28 0 -5 -6 128.43 4.97 0 5 -6 123.02 5.55 0 6 -6 225.43 10.81 0 -6 -6 244.35 8.92 0 6 -6 208.74 8.02 0 7 -6 114.85 6.57 0 -7 -6 153.58 7.80 0 7 -6 115.34 6.85 0 8 -6 279.98 10.67 0 -8 -6 233.49 8.97 0 8 -6 329.84 12.43 0 9 -6 24.13 4.09 0 -9 -6 19.16 3.39 0 9 -6 22.74 4.12 0 -10 -6 11.65 3.24 0 10 -6 12.53 4.20 0 -11 -6 13.17 3.05 0 11 -6 16.12 4.14 0 -12 -6 4.17 2.26 0 12 -6 6.54 4.11 0 -13 -6 3.88 2.73 0 13 -6 2.79 2.79 0 -14 -6 0.57 1.32 0 14 -6 1.31 1.13 0 -15 -6 10.62 2.79 0 15 -6 6.28 4.09 0 0 -7 2.39 1.75 0 0 -7 -0.01 0.75 0 0 7 -0.12 0.61 0 0 7 0.79 0.51 0 -1 7 260.90 3.67 0 2 -7 36.18 2.37 0 -2 -7 51.88 2.67 0 -2 7 48.14 1.98 0 -2 -7 58.67 2.75 0 2 7 42.05 1.84 0 2 -7 41.08 2.61 0 4 -7 22.16 3.07 0 -4 -7 34.67 3.76 0 4 -7 16.12 2.65 0 6 -7 1.45 1.37 0 -6 -7 0.67 0.97 0 6 -7 1.07 1.34 0 -6 -7 0.38 0.62 0 7 -7 44.30 4.14 0 -7 -7 41.32 6.04 0 7 -7 64.13 4.36 0 8 -7 31.49 5.31 0 -8 -7 24.23 4.20 0 8 -7 21.59 4.45 0 9 -7 94.02 7.19 0 -9 -7 136.38 9.12 0 9 -7 142.93 9.85 0 10 -7 124.67 10.61 0 -10 -7 179.60 14.32 0 10 -7 110.95 9.35 0 -11 -7 24.85 3.71 0 11 -7 20.70 3.89 0 -12 -7 0.51 1.43 0 12 -7 1.85 1.83 0 13 -7 1.07 1.18 0 -14 -7 -0.59 1.27 0 14 -7 -1.41 1.51 0 -1 -8 349.15 5.41 0 1 8 367.89 4.21 0 1 -8 321.06 5.34 0 2 -8 274.79 9.85 0 -2 -8 312.18 5.45 0 -2 8 264.29 9.02 0 -2 -8 288.63 11.57 0 2 8 293.07 9.65 0 2 -8 256.03 9.28 0 -2 8 265.31 9.11 0 3 -8 35.22 2.97 0 -3 -8 32.15 4.05 0 -3 -8 37.38 3.92 0 3 8 34.08 3.57 0 3 -8 34.56 4.07 0 4 -8 5.51 1.82 0 -4 -8 5.27 2.11 0 -4 -8 2.26 1.27 0 4 -8 4.48 1.82 0 5 -8 44.55 3.67 0 -5 -8 58.79 3.72 0 5 -8 34.39 3.03 0 6 -8 27.31 5.71 0 -6 -8 28.08 4.21 0 6 -8 26.94 4.72 0 -6 -8 19.86 2.88 0 7 -8 54.14 4.92 0 -7 -8 62.26 3.56 0 7 -8 51.53 3.99 0 -7 -8 40.07 5.49 0 8 -8 31.11 5.88 0 -8 -8 29.82 4.16 0 8 -8 32.55 4.07 0 -8 -8 1.71 1.17 0 9 -8 34.62 5.44 0 -9 -8 24.98 3.48 0 9 -8 22.48 3.73 0 10 -8 18.12 4.11 0 -10 -8 13.55 2.50 0 10 -8 24.03 4.20 0 11 -8 20.18 4.31 0 -11 -8 13.58 2.96 0 11 -8 13.42 3.30 0 -12 -8 6.29 2.43 0 12 -8 3.54 1.87 0 -13 -8 3.78 2.09 0 13 -8 1.45 1.38 0 -14 -8 6.30 2.65 0 14 -8 5.43 3.37 0 0 -9 -0.06 1.19 0 0 9 0.12 0.32 0 0 9 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4.46 -11 3 4 27.44 3.60 -11 2 -4 5.69 2.18 -11 2 -4 11.56 2.82 -11 2 4 6.91 2.39 -11 1 -4 3.81 1.84 -11 1 -4 4.74 2.25 -11 1 4 8.73 3.24 -11 0 -4 3.67 1.81 -11 0 -4 6.83 2.34 -11 0 4 5.49 2.20 -11 -1 -4 9.04 4.37 -11 -1 -4 15.87 3.62 -11 -1 4 16.09 3.08 -11 -2 -4 2.96 1.13 -11 -2 -4 5.91 3.05 -11 -2 4 2.83 2.16 -11 -3 -4 3.48 2.18 -11 -3 -4 3.21 2.71 -11 -3 4 7.99 3.26 -11 10 5 -0.11 1.07 -11 10 -5 1.20 1.14 -11 9 5 0.92 1.27 -11 9 -5 0.84 2.16 -11 8 5 3.80 1.94 -11 8 -5 1.27 1.56 -11 7 -5 1.27 1.74 -11 7 5 1.56 1.65 -11 6 -5 2.98 1.57 -11 6 5 5.97 3.38 -11 5 -5 2.00 1.70 -11 5 5 2.08 1.40 -11 4 -5 12.73 3.68 -11 4 -5 12.34 5.75 -11 4 5 19.67 4.51 -11 3 -5 -0.16 1.41 -11 3 -5 2.50 2.27 -11 3 5 0.51 1.59 -11 2 -5 4.52 2.01 -11 2 -5 0.47 1.72 -11 2 5 6.85 2.52 -11 1 -5 0.95 0.88 -11 1 -5 0.62 1.58 -11 1 5 1.40 1.20 -11 0 -5 7.81 3.55 -11 0 -5 4.02 1.67 -11 0 5 4.80 2.51 -11 -1 -5 1.09 1.33 -11 -1 -5 1.54 1.52 -11 -1 5 0.17 1.45 -11 -2 -5 13.48 7.48 -11 -2 -5 26.49 3.59 -11 -2 5 24.86 3.43 -11 10 -6 0.82 1.54 -11 9 -6 6.53 3.06 -11 9 6 6.07 3.57 -11 8 -6 1.40 1.54 -11 8 6 0.19 0.56 -11 7 -6 1.55 1.25 -11 7 6 0.75 1.26 -11 6 -6 9.78 6.03 -11 6 6 8.74 4.87 -11 5 -6 1.93 1.85 -11 5 6 0.90 1.96 -11 4 -6 3.22 2.59 -11 4 6 1.25 1.24 -11 3 -6 6.51 2.03 -11 3 -6 6.13 2.73 -11 3 6 5.02 1.73 -11 2 -6 8.71 2.85 -11 2 -6 5.62 2.77 -11 2 6 7.75 2.39 -11 1 -6 6.53 2.64 -11 1 -6 1.25 1.67 -11 1 6 7.85 2.83 -11 0 -6 0.60 1.70 -11 0 -6 34.49 6.61 -11 0 6 3.18 2.59 -11 -1 -6 4.21 2.28 -11 -1 -6 8.04 2.97 -11 -1 6 8.61 3.38 -11 9 -7 2.25 2.50 -11 8 -7 3.00 2.08 -11 7 -7 1.07 1.33 -11 7 7 2.16 1.90 -11 6 -7 1.40 2.17 -11 6 7 0.92 1.09 -11 5 -7 3.23 3.23 -11 5 7 1.44 0.73 -11 4 -7 -0.25 1.65 -11 4 7 8.39 2.43 -11 3 -7 3.30 2.60 -11 3 -7 1.65 1.17 -11 3 7 3.42 1.60 -11 2 -7 1.43 1.50 -11 2 -7 3.05 2.15 -11 2 7 0.63 1.57 -11 1 -7 3.64 2.88 -11 1 -7 2.56 2.57 -11 1 7 8.22 2.64 -11 0 -7 1.06 1.36 -11 0 -7 6.74 2.54 -11 0 7 3.83 2.26 -11 -1 -7 5.12 2.53 -11 -1 -7 1.53 1.37 -11 -1 7 5.64 2.99 -11 8 -8 7.56 4.15 -11 7 -8 0.16 0.84 -11 6 -8 1.31 0.68 -11 5 -8 3.02 2.15 -11 5 8 2.69 1.71 -11 4 -8 1.86 1.56 -11 4 8 1.37 0.94 -11 3 -8 1.91 1.67 -11 3 -8 2.92 1.41 -11 3 8 2.65 1.45 -11 2 -8 18.65 4.56 -11 2 -8 8.40 3.55 -11 2 8 19.79 4.81 -11 1 -8 3.16 2.27 -11 1 -8 4.32 2.09 -11 1 8 1.53 1.53 -11 5 -9 1.97 1.88 -11 4 -9 -0.19 1.44 -11 3 -9 1.75 2.46 -11 3 -9 2.15 2.56 -12 9 0 1.80 2.44 -12 8 0 7.03 3.20 -12 7 0 1.11 1.10 -12 6 0 12.07 6.47 -12 5 0 2.15 1.85 -12 4 0 0.91 1.42 -12 3 0 2.54 1.22 -12 3 0 0.63 1.57 -12 2 0 3.99 1.60 -12 2 0 4.12 2.22 -12 1 0 1.68 0.95 -12 1 0 0.81 1.55 -12 0 0 1.45 0.98 -12 0 0 6.21 3.49 -12 9 -1 10.16 3.94 -12 9 1 7.31 6.01 -12 8 1 0.82 0.83 -12 8 -1 0.92 1.29 -12 7 1 1.27 1.37 -12 7 -1 1.20 1.69 -12 6 1 2.29 1.67 -12 6 -1 7.36 4.05 -12 5 1 0.91 1.58 -12 5 -1 1.83 0.85 -12 4 -1 3.66 2.55 -12 4 1 1.24 1.41 -12 3 -1 2.99 1.45 -12 3 -1 1.61 1.67 -12 3 1 6.98 2.44 -12 2 -1 0.37 1.00 -12 2 1 1.54 1.24 -12 2 1 1.87 1.48 -12 2 -1 4.18 2.28 -12 1 -1 6.57 2.82 -12 1 1 9.64 4.59 -12 1 -1 13.23 4.18 -12 1 1 8.72 3.45 -12 0 1 0.36 0.92 -12 0 -1 1.24 1.37 -12 0 1 1.42 1.55 -12 0 -1 1.47 1.44 -12 9 -2 7.98 4.39 -12 9 2 11.78 4.70 -12 8 2 6.70 3.19 -12 8 -2 4.35 3.45 -12 7 2 0.53 0.61 -12 7 -2 1.21 2.73 -12 6 2 2.31 1.83 -12 6 -2 1.06 1.48 -12 5 2 0.43 0.84 -12 5 -2 1.69 1.60 -12 4 -2 1.13 1.59 -12 4 2 1.84 1.83 -12 3 -2 0.94 1.61 -12 3 -2 1.21 2.69 -12 3 2 2.11 1.85 -12 2 -2 -0.07 1.07 -12 2 2 -0.85 1.33 -12 2 -2 2.27 2.16 -12 1 -2 5.27 3.38 -12 1 -2 9.79 3.13 -12 1 2 8.95 3.36 -12 0 -2 1.99 2.00 -12 0 -2 3.45 2.16 -12 0 2 5.96 3.13 -12 9 3 1.62 1.49 -12 9 -3 1.70 1.40 -12 8 3 3.80 1.93 -12 8 -3 3.31 2.30 -12 7 3 1.26 1.17 -12 7 -3 3.24 2.62 -12 6 3 5.66 2.68 -12 6 -3 2.27 2.04 -12 5 -3 1.74 1.61 -12 5 3 1.10 0.85 -12 4 -3 4.86 3.74 -12 4 3 8.13 2.70 -12 3 -3 0.46 1.10 -12 3 -3 0.25 1.43 -12 3 3 0.65 1.22 -12 2 -3 4.32 2.13 -12 2 3 5.06 2.34 -12 1 -3 2.03 1.25 -12 1 -3 1.13 1.45 -12 1 3 0.26 1.35 -12 0 -3 -0.13 1.26 -12 0 -3 0.54 1.55 -12 0 3 1.22 1.35 -12 8 4 4.90 2.81 -12 8 -4 4.77 3.49 -12 7 4 3.13 2.30 -12 7 -4 7.45 4.82 -12 6 -4 5.38 2.24 -12 6 4 3.95 2.45 -12 5 -4 1.30 1.90 -12 5 4 1.49 1.53 -12 4 -4 1.74 1.58 -12 4 4 0.71 1.12 -12 3 -4 0.27 1.24 -12 3 -4 4.92 1.92 -12 3 4 0.91 1.13 -12 2 -4 3.78 2.13 -12 2 -4 1.88 1.98 -12 2 4 1.13 1.16 -12 1 -4 10.95 7.29 -12 1 -4 23.43 5.58 -12 1 4 28.50 3.10 -12 7 -5 0.30 1.27 -12 7 5 -0.79 0.99 -12 6 -5 6.37 4.39 -12 6 5 4.07 1.85 -12 5 -5 9.95 6.44 -12 5 5 0.23 1.03 -12 4 -5 8.63 3.91 -12 4 5 4.70 1.48 -12 3 -5 0.20 1.16 -12 3 -5 1.00 1.90 -12 3 5 2.33 1.64 -12 2 -5 7.04 2.92 -12 2 -5 4.73 2.58 -12 2 5 4.41 1.92 -12 5 6 3.91 1.88 -12 4 -6 5.70 3.12 -12 4 6 0.90 1.06 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 59289 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.5481(3) 0.0550(2) 0.2237(3) 0.0420(7) Uani 1 1 d . . . . . C4 C 0.4155(3) -0.0570(2) 0.0838(3) 0.0425(7) Uani 1 1 d . . . . . C5 C 0.3474(3) 0.0300(2) 0.0932(3) 0.0428(7) Uani 1 1 d . . . . . C6 C 0.2105(3) 0.0479(3) 0.0242(3) 0.0534(9) Uani 1 1 d . . . . . H6 H 0.1643 0.1049 0.0287 0.064 Uiso 1 1 calc R U . . . C7 C 0.1457(3) -0.0209(3) -0.0507(3) 0.0557(9) Uani 1 1 d . . . . . H7 H 0.0544 -0.0102 -0.0958 0.067 Uiso 1 1 calc R U . . . C8 C 0.2148(4) -0.1060(3) -0.0597(3) 0.0556(9) Uani 1 1 d . . . . . H8 H 0.1695 -0.1505 -0.1116 0.067 Uiso 1 1 calc R U . . . C9 C 0.3490(4) -0.1257(2) 0.0068(3) 0.0512(9) Uani 1 1 d . . . . . H9 H 0.3942 -0.1828 0.0008 0.061 Uiso 1 1 calc R U . . . C10 C 0.6522(3) 0.1026(2) 0.3117(3) 0.0466(8) Uani 1 1 d . . . . . H10 H 0.6278 0.1613 0.3348 0.056 Uiso 1 1 calc R U . . . C11 C 0.7800(3) 0.0677(2) 0.3613(3) 0.0468(8) Uani 1 1 d . . . . . H11 H 0.8037 0.0101 0.3352 0.056 Uiso 1 1 calc R U . . . C12 C 0.8888(3) 0.1105(2) 0.4537(3) 0.0414(7) Uani 1 1 d . . . . . C13 C 1.0633(4) 0.1024(3) 0.3469(3) 0.0539(9) Uani 1 1 d . . . . . H13 H 0.9952 0.0753 0.2889 0.065 Uiso 1 1 calc R U . . . C14 C 1.1958(4) 0.1193(3) 0.3390(4) 0.0680(12) Uani 1 1 d . . . . . H14 H 1.2174 0.1024 0.2763 0.082 Uiso 1 1 calc R U . . . C15 C 1.2998(4) 0.1618(3) 0.4236(4) 0.0737(13) Uani 1 1 d . . . . . H15 H 1.3889 0.1745 0.4158 0.088 Uiso 1 1 calc R U . . . C16 C 1.2725(4) 0.1848(3) 0.5170(4) 0.0649(11) Uani 1 1 d . . . . . H16 H 1.3432 0.2129 0.5724 0.078 Uiso 1 1 calc R U . . . C17 C 1.1064(3) 0.1845(2) 0.6284(3) 0.0513(9) Uani 1 1 d . . . . . H17 H 1.1773 0.2106 0.6853 0.062 Uiso 1 1 calc R U . . . C18 C 0.9488(5) 0.1766(3) 0.7445(3) 0.0613(10) Uani 1 1 d . . . . . H18 H 1.0223 0.1975 0.8030 0.074 Uiso 1 1 calc R U . . . C19 C 0.8200(5) 0.1582(3) 0.7578(4) 0.0713(12) Uani 1 1 d . . . . . H19 H 0.8062 0.1663 0.8250 0.086 Uiso 1 1 calc R U . . . C20 C 0.7069(5) 0.1268(3) 0.6701(4) 0.0703(12) Uani 1 1 d . . . . . H20 H 0.6179 0.1168 0.6794 0.084 Uiso 1 1 calc R U . . . C21 C 0.7263(4) 0.1108(3) 0.5716(3) 0.0562(9) Uani 1 1 d . . . . . H21 H 0.6517 0.0870 0.5157 0.067 Uiso 1 1 calc R U . . . C22 C 0.8607(3) 0.1302(2) 0.5531(3) 0.0432(7) Uani 1 1 d . . . . . C23 C 0.9739(4) 0.1647(2) 0.6424(3) 0.0471(8) Uani 1 1 d . . . . . C24 C 1.0263(3) 0.1255(2) 0.4433(3) 0.0417(7) Uani 1 1 d . . . . . C25 C 1.1349(3) 0.1661(2) 0.5318(3) 0.0467(8) Uani 1 1 d . . . . . N1 N 0.4248(3) 0.0921(2) 0.1727(2) 0.0457(7) Uani 1 1 d . . . . . S3 S 0.58066(8) -0.05986(6) 0.17917(7) 0.0477(3) 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 C2 0.0407(16) 0.0486(18) 0.0380(18) -0.0011(13) 0.0136(14) -0.0044(12) C4 0.0425(16) 0.0484(17) 0.0396(18) 0.0016(13) 0.0166(14) -0.0072(12) C5 0.0416(16) 0.0537(18) 0.0361(18) -0.0011(14) 0.0159(13) -0.0069(13) C6 0.0413(18) 0.068(2) 0.050(2) -0.0100(17) 0.0129(16) 0.0039(14) C7 0.0407(18) 0.078(3) 0.046(2) -0.0069(18) 0.0097(15) -0.0126(16) C8 0.057(2) 0.066(2) 0.042(2) -0.0044(17) 0.0114(16) -0.0214(17) C9 0.061(2) 0.0459(19) 0.049(2) -0.0057(15) 0.0193(17) -0.0123(14) C10 0.0455(17) 0.0510(19) 0.0415(19) -0.0042(15) 0.0100(14) -0.0063(13) C11 0.0505(18) 0.0428(18) 0.046(2) 0.0005(14) 0.0127(15) -0.0035(13) C12 0.0473(17) 0.0384(16) 0.0353(17) 0.0035(13) 0.0074(13) 0.0042(12) C13 0.060(2) 0.054(2) 0.049(2) 0.0062(16) 0.0180(17) 0.0112(16) C14 0.066(2) 0.069(3) 0.082(3) 0.008(2) 0.043(2) 0.0130(19) C15 0.048(2) 0.084(3) 0.094(4) 0.008(3) 0.030(2) 0.0048(19) C16 0.0439(19) 0.066(2) 0.080(3) 0.002(2) 0.0110(19) -0.0019(16) C17 0.0527(19) 0.0456(18) 0.045(2) -0.0046(15) -0.0013(15) 0.0041(14) C18 0.092(3) 0.048(2) 0.043(2) -0.0008(16) 0.018(2) 0.0103(18) C19 0.108(3) 0.063(3) 0.052(3) 0.006(2) 0.037(3) 0.008(2) C20 0.077(3) 0.076(3) 0.072(3) 0.014(2) 0.043(2) 0.007(2) C21 0.058(2) 0.060(2) 0.055(2) 0.0088(17) 0.0233(18) 0.0021(16) C22 0.0490(17) 0.0379(16) 0.0411(19) 0.0073(13) 0.0109(14) 0.0034(12) C23 0.062(2) 0.0382(16) 0.0382(18) -0.0015(13) 0.0106(15) 0.0091(14) C24 0.0405(15) 0.0403(16) 0.0418(18) 0.0053(13) 0.0080(13) 0.0070(12) C25 0.0424(16) 0.0433(18) 0.049(2) 0.0036(14) 0.0055(14) 0.0071(12) N1 0.0405(14) 0.0562(16) 0.0403(16) -0.0061(13) 0.0118(12) 0.0050(11) S3 0.0465(5) 0.0469(5) 0.0474(6) -0.0016(4) 0.0104(4) 0.0010(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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 C2 C10 123.5(3) . . N1 C2 S3 115.2(2) . . C10 C2 S3 121.3(2) . . C9 C4 C5 121.2(3) . . C9 C4 S3 129.6(3) . . C5 C4 S3 109.2(2) . . N1 C5 C6 125.1(3) . . N1 C5 C4 115.6(3) . . C6 C5 C4 119.3(3) . . C7 C6 C5 118.8(3) . . C7 C6 H6 120.6 . . C5 C6 H6 120.6 . . C6 C7 C8 121.2(3) . . C6 C7 H7 119.4 . . C8 C7 H7 119.4 . . C9 C8 C7 121.4(3) . . C9 C8 H8 119.3 . . C7 C8 H8 119.3 . . C8 C9 C4 118.1(3) . . C8 C9 H9 120.9 . . C4 C9 H9 120.9 . . C11 C10 C2 124.2(3) . . C11 C10 H10 117.9 . . C2 C10 H10 117.9 . . C10 C11 C12 127.0(3) . . C10 C11 H11 116.5 . . C12 C11 H11 116.5 . . C24 C12 C22 120.3(3) . . C24 C12 C11 117.9(3) . . C22 C12 C11 121.7(3) . . C14 C13 C24 121.3(4) . . C14 C13 H13 119.3 . . C24 C13 H13 119.3 . . C13 C14 C15 120.9(4) . . C13 C14 H14 119.6 . . C15 C14 H14 119.6 . . C16 C15 C14 120.8(4) . . C16 C15 H15 119.6 . . C14 C15 H15 119.6 . . C15 C16 C25 121.0(4) . . C15 C16 H16 119.5 . . C25 C16 H16 119.5 . . C25 C17 C23 121.7(3) . . C25 C17 H17 119.2 . . C23 C17 H17 119.2 . . C19 C18 C23 121.3(4) . . C19 C18 H18 119.3 . . C23 C18 H18 119.3 . . C18 C19 C20 120.3(4) . . C18 C19 H19 119.8 . . C20 C19 H19 119.8 . . C21 C20 C19 120.8(4) . . C21 C20 H20 119.6 . . C19 C20 H20 119.6 . . C20 C21 C22 121.0(4) . . C20 C21 H21 119.5 . . C22 C21 H21 119.5 . . C12 C22 C23 119.1(3) . . C12 C22 C21 123.2(3) . . C23 C22 C21 117.6(3) . . C17 C23 C18 121.4(3) . . C17 C23 C22 119.7(3) . . C18 C23 C22 119.0(3) . . C12 C24 C25 119.3(3) . . C12 C24 C13 122.9(3) . . C25 C24 C13 117.8(3) . . C17 C25 C24 119.7(3) . . C17 C25 C16 122.2(3) . . C24 C25 C16 118.1(4) . . C2 N1 C5 110.6(3) . . C4 S3 C2 89.45(16) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C2 N1 1.309(4) . C2 C10 1.454(5) . C2 S3 1.770(4) . C4 C9 1.404(5) . C4 C5 1.413(5) . C4 S3 1.732(4) . C5 N1 1.393(4) . C5 C6 1.406(5) . C6 C7 1.385(5) . C6 H6 0.9300 . C7 C8 1.395(6) . C7 H7 0.9300 . C8 C9 1.378(5) . C8 H8 0.9300 . C9 H9 0.9300 . C10 C11 1.328(5) . C10 H10 0.9300 . C11 C12 1.481(5) . C11 H11 0.9300 . C12 C24 1.417(5) . C12 C22 1.424(5) . C13 C14 1.360(5) . C13 C24 1.440(5) . C13 H13 0.9300 . C14 C15 1.396(6) . C14 H14 0.9300 . C15 C16 1.356(7) . C15 H15 0.9300 . C16 C25 1.448(5) . C16 H16 0.9300 . C17 C25 1.388(5) . C17 C23 1.398(5) . C17 H17 0.9300 . C18 C19 1.354(6) . C18 C23 1.429(6) . C18 H18 0.9300 . C19 C20 1.410(7) . C19 H19 0.9300 . C20 C21 1.367(6) . C20 H20 0.9300 . C21 C22 1.439(5) . C21 H21 0.9300 . C22 C23 1.436(5) . C24 C25 1.437(5) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C9 C4 C5 N1 -179.9(3) . . . . S3 C4 C5 N1 0.6(3) . . . . C9 C4 C5 C6 0.0(5) . . . . S3 C4 C5 C6 -179.4(2) . . . . N1 C5 C6 C7 -179.5(3) . . . . C4 C5 C6 C7 0.6(5) . . . . C5 C6 C7 C8 -1.2(5) . . . . C6 C7 C8 C9 1.2(5) . . . . C7 C8 C9 C4 -0.6(5) . . . . C5 C4 C9 C8 -0.1(5) . . . . S3 C4 C9 C8 179.3(3) . . . . N1 C2 C10 C11 -177.1(3) . . . . S3 C2 C10 C11 3.6(5) . . . . C2 C10 C11 C12 -177.6(3) . . . . C10 C11 C12 C24 -125.9(4) . . . . C10 C11 C12 C22 58.3(5) . . . . C24 C13 C14 C15 -1.4(6) . . . . C13 C14 C15 C16 1.9(7) . . . . C14 C15 C16 C25 -0.1(7) . . . . C23 C18 C19 C20 -0.2(6) . . . . C18 C19 C20 C21 2.6(6) . . . . C19 C20 C21 C22 -3.2(6) . . . . C24 C12 C22 C23 -0.5(4) . . . . C11 C12 C22 C23 175.1(3) . . . . C24 C12 C22 C21 -175.9(3) . . . . C11 C12 C22 C21 -0.2(5) . . . . C20 C21 C22 C12 176.8(3) . . . . C20 C21 C22 C23 1.4(5) . . . . C25 C17 C23 C18 175.0(3) . . . . C25 C17 C23 C22 -4.1(5) . . . . C19 C18 C23 C17 179.4(3) . . . . C19 C18 C23 C22 -1.5(5) . . . . C12 C22 C23 C17 4.3(4) . . . . C21 C22 C23 C17 180.0(3) . . . . C12 C22 C23 C18 -174.7(3) . . . . C21 C22 C23 C18 0.9(4) . . . . C22 C12 C24 C25 -3.6(4) . . . . C11 C12 C24 C25 -179.4(3) . . . . C22 C12 C24 C13 176.7(3) . . . . C11 C12 C24 C13 0.9(4) . . . . C14 C13 C24 C12 178.9(3) . . . . C14 C13 C24 C25 -0.8(5) . . . . C23 C17 C25 C24 -0.1(5) . . . . C23 C17 C25 C16 -178.9(3) . . . . C12 C24 C25 C17 3.9(4) . . . . C13 C24 C25 C17 -176.3(3) . . . . C12 C24 C25 C16 -177.2(3) . . . . C13 C24 C25 C16 2.5(5) . . . . C15 C16 C25 C17 176.7(4) . . . . C15 C16 C25 C24 -2.1(6) . . . . C10 C2 N1 C5 -179.4(3) . . . . S3 C2 N1 C5 -0.1(3) . . . . C6 C5 N1 C2 179.7(3) . . . . C4 C5 N1 C2 -0.3(4) . . . . C9 C4 S3 C2 -179.9(3) . . . . C5 C4 S3 C2 -0.6(2) . . . . N1 C2 S3 C4 0.4(3) . . . . C10 C2 S3 C4 179.8(3) . . . .