#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:35:55 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270119 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708608.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_7708608 loop_ _publ_author_name 'Zheng, Han-Wen' 'Yang, Dong-Dong' 'Liang, Qiong-Fang' 'Zheng, Xiangjun' _publ_section_title ; Multi-stimuli-responsive Zn(II)-Schiff base complexes adjusted by rotatable aromatic rings ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02476K _journal_year 2021 _chemical_formula_moiety 'C20 H14 N2 O S' _chemical_formula_sum 'C20 H14 N2 O S' _chemical_formula_weight 330.39 _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 mixed _atom_sites_solution_primary iterative _audit_creation_date 2021-06-02 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-07-26 deposited with the CCDC. 2021-10-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 120.899(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.8786(5) _cell_length_b 14.3556(6) _cell_length_c 11.6830(11) _cell_measurement_reflns_used 3762 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 72.0490 _cell_measurement_theta_min 4.7070 _cell_volume 1565.57(19) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -24.00 17.00 0.50 0.68 -- -46.45 19.00 -30.00 82 2 \w -24.00 28.00 0.50 0.68 -- -46.45 19.00 0.00 104 3 \w -56.00 25.00 0.50 0.68 -- -46.45 89.00-132.00 162 4 \w -66.00 -29.00 0.50 2.74 -- -102.00 61.00 60.00 74 5 \w -69.00 -29.00 0.50 2.74 -- -102.00 61.00 90.00 80 6 \w -68.00 -29.00 0.50 2.74 -- -102.00 61.00 30.00 78 7 \w -69.00 -30.00 0.50 2.74 -- -102.00 61.00 -60.00 78 8 \w -69.00 -43.00 0.50 2.74 -- -102.00 61.00-180.00 52 9 \w -127.00 -30.00 0.50 2.74 -- -102.00 89.00-132.00 194 10 \w -150.00-125.00 0.50 2.74 -- -102.00 -89.00 111.00 50 11 \w -104.00 -71.00 0.50 0.68 -- -46.45-125.00-120.00 66 12 \w 0.00 75.00 0.50 0.68 -- 46.45 -89.00 111.00 150 13 \w 61.00 87.00 0.50 2.74 -- 104.75 -89.00 111.00 52 14 \w 34.00 73.00 0.50 2.74 -- 104.75 -61.00 120.00 78 15 \w 33.00 73.00 0.50 2.74 -- 104.75 -61.00 150.00 80 16 \w 94.00 174.00 0.50 2.74 -- 104.75 30.00 150.00 160 17 \w 44.00 73.00 0.50 2.74 -- 104.75 -61.00 -60.00 58 18 \w 37.00 63.00 0.50 2.74 -- 104.75 -61.00 -90.00 52 19 \w 137.00 176.00 0.50 2.74 -- 104.75 45.00-150.00 78 20 \w 142.00 178.00 0.50 2.74 -- 104.75 30.00-180.00 72 21 \w 124.00 173.00 0.50 2.74 -- 104.75 89.00-132.00 98 22 \w 97.00 131.00 0.50 2.74 -- 104.75 45.00-150.00 68 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0716131000 _diffrn_orient_matrix_UB_12 -0.0954690000 _diffrn_orient_matrix_UB_13 0.0285741000 _diffrn_orient_matrix_UB_21 0.0525688000 _diffrn_orient_matrix_UB_22 0.0168256000 _diffrn_orient_matrix_UB_23 0.1508915000 _diffrn_orient_matrix_UB_31 -0.1301726000 _diffrn_orient_matrix_UB_32 -0.0459910000 _diffrn_orient_matrix_UB_33 -0.0048602000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_unetI/netI 0.0465 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.954 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9713 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.367 _diffrn_reflns_theta_min 4.737 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.898 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78514 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light red' _exptl_crystal_density_diffrn 1.402 _exptl_crystal_description block _exptl_crystal_F_000 688 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.607 _refine_diff_density_min -0.566 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 3132 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0744 _refine_ls_R_factor_gt 0.0671 _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^)+(0.0757P)^2^+2.4019P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1696 _refine_ls_wR_factor_ref 0.1745 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2783 _reflns_number_total 3132 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02476k2.cif _cod_data_source_block HL1 _cod_database_code 7708608 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C H O N S' _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. ; _diffrn_oxdiff_digest_frames ; 01f8f5ab2457e861510022145f791b4ba0000327fe2 ; _diffrn_oxdiff_digest_hkl ; 0131858c65b90976257e37989bd283524b08fa ; _reflns_odcompleteness_completeness 99.69 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 2.a Riding coordinates: O1(H1) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20) ; _shelx_res_file ; 20210601d.res created by SHELXL-2014/7 TITL 20210601d P 1 21/n 1 R = New: P21/c CELL 1.54184 10.8786 14.3556 11.683 90 120.899 90 ZERR 4 0.0005 0.0006 0.0011 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 80 56 8 4 4 L.S. 5 PLAN -20 BOND $H CONF fmap 2 acta REM REM REM WGHT 0.075700 2.401900 FVAR 0.42840 S1 5 0.386604 -0.528781 -0.171002 11.00000 0.02373 0.03101 = 0.02355 0.00212 0.00579 0.00109 O1 4 0.140107 -0.441465 -0.228514 11.00000 0.02714 0.04048 = 0.02439 0.00175 0.00737 0.00509 AFIX 3 H1 2 0.075307 -0.431775 -0.213704 11.00000 -1.50000 AFIX 0 N1 3 0.385750 -0.517150 -0.393634 11.00000 0.02053 0.03246 = 0.02882 0.00685 0.00530 0.00048 N2 3 -0.098438 -0.382185 -0.265042 11.00000 0.02639 0.02628 = 0.03183 -0.00301 0.00769 -0.00113 C1 1 0.098897 -0.414217 -0.352734 11.00000 0.02631 0.02386 = 0.02209 0.00074 0.00567 -0.00180 C2 1 -0.033720 -0.366205 -0.430527 11.00000 0.02452 0.02196 = 0.03244 -0.00153 0.00694 -0.00209 C3 1 -0.074448 -0.338000 -0.559202 11.00000 0.02375 0.01936 = 0.03336 0.00505 0.00539 -0.00077 AFIX 43 H3 2 -0.159954 -0.305719 -0.609883 11.00000 -1.20000 AFIX 0 C4 1 0.009740 -0.357111 -0.612549 11.00000 0.02894 0.02376 = 0.02768 0.00327 0.00306 -0.00127 AFIX 43 H4 2 -0.018434 -0.337287 -0.698384 11.00000 -1.20000 AFIX 0 C5 1 0.136860 -0.406033 -0.538176 11.00000 0.02550 0.02534 = 0.02952 0.00163 0.00934 -0.00368 AFIX 43 H5 2 0.192593 -0.419495 -0.575401 11.00000 -1.20000 AFIX 0 C6 1 0.182707 -0.435528 -0.407720 11.00000 0.01794 0.02295 = 0.02647 0.00096 0.00206 -0.00241 C7 1 0.315058 -0.491608 -0.336199 11.00000 0.02276 0.02247 = 0.02616 0.00012 0.00659 -0.00475 C8 1 0.505990 -0.569406 -0.305997 11.00000 0.02141 0.03159 = 0.02448 0.00256 0.00443 -0.00367 C9 1 0.603068 -0.607359 -0.336833 11.00000 0.03042 0.04049 = 0.03145 0.00219 0.01240 -0.00030 AFIX 43 H9 2 0.590785 -0.599327 -0.421082 11.00000 -1.20000 AFIX 0 C10 1 0.717569 -0.656996 -0.240246 11.00000 0.02829 0.03579 = 0.04102 0.00483 0.01633 0.00275 AFIX 43 H10 2 0.782972 -0.682967 -0.259839 11.00000 -1.20000 AFIX 0 C11 1 0.737558 -0.669195 -0.112497 11.00000 0.02280 0.02637 = 0.03652 0.00680 0.00463 0.00051 AFIX 43 H11 2 0.816143 -0.702825 -0.048719 11.00000 -1.20000 AFIX 0 C12 1 0.642134 -0.631942 -0.080294 11.00000 0.02778 0.02861 = 0.02520 0.00146 0.00531 -0.00309 AFIX 43 H12 2 0.655674 -0.639588 0.004483 11.00000 -1.20000 AFIX 0 C13 1 0.524392 -0.582321 -0.178957 11.00000 0.02306 0.02415 = 0.02663 -0.00094 0.00674 -0.00374 C14 1 -0.129584 -0.351851 -0.381278 11.00000 0.02853 0.02135 = 0.03224 -0.00016 0.00923 0.00085 AFIX 43 H14 2 -0.215319 -0.320244 -0.433925 11.00000 -1.20000 AFIX 0 C15 1 -0.192465 -0.371843 -0.215269 11.00000 0.02363 0.02223 = 0.03213 -0.00452 0.00812 -0.00137 C16 1 -0.138079 -0.398642 -0.082534 11.00000 0.02326 0.02415 = 0.03679 0.00396 0.00586 0.00123 AFIX 43 H16 2 -0.046048 -0.423123 -0.033559 11.00000 -1.20000 AFIX 0 C17 1 -0.219518 -0.389136 -0.023546 11.00000 0.03266 0.02867 = 0.03479 0.00415 0.01199 -0.00094 AFIX 43 H17 2 -0.183037 -0.408221 0.064163 11.00000 -1.20000 AFIX 0 C18 1 -0.356448 -0.350906 -0.095614 11.00000 0.03208 0.02303 = 0.04491 -0.00072 0.01900 -0.00395 AFIX 43 H18 2 -0.410666 -0.342763 -0.055509 11.00000 -1.20000 AFIX 0 C19 1 -0.411368 -0.325092 -0.227360 11.00000 0.02169 0.02779 = 0.04151 0.00172 0.00779 -0.00131 AFIX 43 H19 2 -0.503292 -0.300376 -0.275771 11.00000 -1.20000 AFIX 0 C20 1 -0.331807 -0.335520 -0.287500 11.00000 0.02457 0.03183 = 0.02878 -0.00025 0.00345 -0.00208 AFIX 43 H20 2 -0.370452 -0.318454 -0.376288 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 -1 0 -1 0 -1 REM 20210601d P 1 21/n 1 R = New: P21/c REM R1 = 0.0671 for 2783 Fo > 4sig(Fo) and 0.0744 for all 3132 data REM 217 parameters refined using 0 restraints END WGHT 0.0757 2.4019 REM Highest difference peak 0.607, deepest hole -0.566, 1-sigma level 0.080 Q1 1 0.3945 -0.5444 -0.4571 11.00000 0.05 0.61 Q2 1 -0.0533 -0.4720 -0.1616 11.00000 0.05 0.55 Q3 1 0.2833 -0.4697 -0.4993 11.00000 0.05 0.46 Q4 1 0.1339 -0.4608 -0.6345 11.00000 0.05 0.39 Q5 1 0.5118 -0.5752 -0.2393 11.00000 0.05 0.38 Q6 1 0.0436 -0.3693 -0.3793 11.00000 0.05 0.38 Q7 1 0.5401 -0.6135 -0.3128 11.00000 0.05 0.37 Q8 1 0.0000 -0.5000 0.0000 10.50000 0.05 0.36 Q9 1 0.3231 -0.5380 -0.1378 11.00000 0.05 0.35 Q10 1 -0.3730 -0.3509 -0.2438 11.00000 0.05 0.35 Q11 1 0.4557 -0.5309 -0.1989 11.00000 0.05 0.34 Q12 1 0.1584 -0.4128 -0.3784 11.00000 0.05 0.33 Q13 1 -0.3118 -0.3897 -0.2657 11.00000 0.05 0.33 Q14 1 -0.0236 -0.3445 -0.5843 11.00000 0.05 0.31 Q15 1 -0.1847 -0.4263 -0.0684 11.00000 0.05 0.31 Q16 1 0.6924 -0.6659 -0.0842 11.00000 0.05 0.30 Q17 1 -0.0607 -0.3425 -0.4078 11.00000 0.05 0.29 Q18 1 -0.2001 -0.4097 -0.1546 11.00000 0.05 0.29 Q19 1 0.7240 -0.6323 -0.1062 11.00000 0.05 0.28 Q20 1 -0.0866 -0.3968 -0.8170 11.00000 0.05 0.28 ; _shelx_res_checksum 96952 _shelx_hkl_file ; 0 0 -1 -0.10 0.63 0 0 -2 1314.49 61.94 0 0 -3 0.31 1.16 0 0 4 204.50 9.81 0 0 -4 209.60 10.56 0 0 -5 2.49 1.33 0 0 -6 148.40 8.42 0 0 -7 0.71 1.74 0 0 8 41.67 2.59 0 0 -8 41.06 4.09 0 0 -9 1.25 2.19 0 0 9 0.27 1.05 0 0 10 1.08 0.98 0 0 11 -0.07 0.78 0 0 -12 60.37 3.16 0 -1 -1 151.99 7.42 0 -1 -2 26.77 1.83 0 -1 -2 26.99 1.89 0 1 -3 0.46 1.11 0 -1 -3 1.58 1.19 0 -1 -4 40.44 3.08 0 1 -4 47.39 3.13 0 -1 4 45.29 2.55 0 -1 5 348.47 17.42 0 -1 -5 444.17 18.56 0 -1 -6 75.29 5.02 0 1 7 11.40 1.25 0 -1 7 12.79 1.38 0 1 -7 8.67 2.18 0 1 -8 0.83 1.87 0 -1 8 0.38 1.10 0 1 8 0.59 0.96 0 1 -9 18.38 3.23 0 -1 9 17.55 1.69 0 1 9 21.99 1.67 0 1 10 10.90 1.20 0 -1 10 8.96 1.24 0 1 11 25.95 1.64 0 -1 11 26.72 1.74 0 1 -12 0.45 0.63 0 -2 0 2612.40 122.47 0 -2 -1 171.82 8.26 0 -2 -2 256.53 12.60 0 -2 -3 244.55 12.71 0 -2 -3 266.30 12.81 0 -2 4 189.80 9.57 0 -2 -4 200.47 10.15 0 -2 5 288.57 14.55 0 -2 -5 331.31 15.45 0 -2 -6 395.07 19.34 0 2 -6 357.17 19.18 0 -2 -6 374.40 19.14 0 2 7 215.10 10.58 0 -2 -7 217.73 12.19 0 2 -7 211.50 12.19 0 -2 7 216.96 10.67 0 -2 7 222.80 10.73 0 -2 -7 214.84 12.04 0 -2 -8 82.14 5.88 0 2 -8 78.07 5.90 0 2 8 75.65 4.09 0 2 9 8.54 1.21 0 -2 9 14.19 1.48 0 2 -9 17.95 3.06 0 -2 -9 5.94 2.49 0 -2 -9 5.61 0.97 0 2 10 4.83 0.96 0 -2 10 4.45 1.09 0 -2 11 7.45 1.03 0 -2 -12 55.56 2.85 0 2 -12 57.32 2.87 0 -2 12 51.65 2.76 0 -3 0 1.64 1.04 0 -3 -1 3.20 1.08 0 -3 3 162.53 8.24 0 -3 -3 160.64 8.52 0 -3 4 103.38 5.35 0 -3 -4 93.56 5.67 0 -3 -4 93.17 5.72 0 -3 5 128.98 7.36 0 -3 -5 176.15 8.32 0 -3 6 115.40 5.94 0 -3 6 117.60 5.96 0 -3 -6 177.30 7.79 0 3 -6 105.34 6.99 0 -3 -6 172.95 7.72 0 -3 6 94.88 6.03 0 -3 -7 5.38 1.93 0 3 -7 6.11 2.14 0 -3 -7 4.05 1.81 0 -3 7 7.70 1.29 0 -3 7 7.39 1.33 0 -3 -8 24.03 3.14 0 -3 -8 23.82 3.19 0 -3 8 17.49 1.74 0 3 -9 109.40 7.56 0 -3 -9 100.09 7.33 0 -3 9 110.10 5.74 0 -3 10 79.17 4.29 0 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5.24 -10 0 0 101.61 5.26 -10 0 -1 1.08 1.20 -10 0 -2 30.79 2.10 -10 0 -3 0.29 0.87 -10 0 -4 0.95 0.60 -10 1 13 9.77 0.87 -10 1 12 -0.02 0.88 -10 1 11 33.19 2.24 -10 1 10 27.99 2.16 -10 1 10 30.00 2.22 -10 1 9 1.52 1.14 -10 1 9 0.39 1.28 -10 1 9 1.04 1.32 -10 1 8 24.89 2.11 -10 1 8 24.52 1.98 -10 1 8 23.10 2.08 -10 1 7 132.86 6.13 -10 1 7 121.62 6.18 -10 -1 7 111.04 6.08 -10 1 7 128.13 6.20 -10 1 7 120.91 8.00 -10 1 7 121.69 6.14 -10 1 6 3.85 1.51 -10 -1 6 5.97 1.19 -10 1 6 2.11 1.28 -10 1 6 1.16 2.42 -10 1 6 1.78 1.09 -10 1 6 1.74 1.40 -10 -1 6 5.79 1.40 -10 1 6 1.91 1.41 -10 -1 5 47.22 2.57 -10 1 5 35.06 2.52 -10 1 5 35.78 2.56 -10 -1 5 42.31 2.46 -10 1 5 34.00 2.60 -10 -1 5 45.71 2.62 -10 1 5 38.01 2.68 -10 1 5 37.26 4.17 -10 1 5 37.52 2.73 -10 1 4 6.68 1.52 -10 1 4 5.12 1.30 -10 -1 4 12.10 1.41 -10 -1 4 12.75 1.33 -10 1 4 5.66 1.30 -10 1 4 4.73 1.35 -10 1 4 6.20 1.55 -10 1 3 27.38 2.06 -10 -1 3 27.29 2.00 -10 1 3 28.04 2.07 -10 -1 3 29.29 2.00 -10 1 3 21.70 1.87 -10 1 3 24.68 2.14 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9.25 -10 4 8 210.46 9.38 -10 4 7 0.60 1.22 -10 -4 7 -0.07 1.28 -10 4 7 0.29 1.26 -10 -4 7 2.29 1.34 -10 4 7 1.02 1.28 -10 -4 6 107.83 5.75 -10 4 6 104.65 5.69 -10 4 6 109.50 5.67 -10 -4 6 110.51 5.68 -10 4 5 6.25 1.43 -10 -4 5 2.12 1.30 -10 -4 5 2.49 1.33 -10 4 5 5.55 1.38 -10 4 4 5.62 1.38 -10 -4 4 5.25 1.38 -10 4 4 5.03 1.34 -10 -4 4 5.46 1.48 -10 4 4 6.67 1.49 -10 4 3 17.77 1.71 -10 -4 3 12.82 1.67 -10 4 3 15.74 1.72 -10 -4 2 8.54 1.49 -10 4 2 10.93 1.55 -10 4 1 7.23 1.33 -10 -4 1 3.76 1.31 -10 4 1 8.33 1.42 -10 4 0 5.88 1.19 -10 -4 0 7.69 1.34 -10 4 0 3.44 1.21 -10 4 -1 -0.09 0.94 -10 -4 -1 1.43 1.07 -10 4 -1 1.43 1.10 -10 4 -2 5.23 1.02 -10 4 -3 2.17 0.69 -10 5 12 5.08 0.78 -10 5 11 4.98 0.87 -10 5 11 4.41 1.00 -10 5 10 49.12 2.93 -10 5 10 46.85 2.82 -10 5 9 26.78 2.13 -10 5 9 31.53 2.11 -10 5 9 30.45 2.07 -10 -5 9 32.14 2.10 -10 5 8 153.05 7.59 -10 -5 8 126.22 7.44 -10 5 8 161.54 7.51 -10 5 8 168.70 7.50 -10 -5 8 139.25 7.44 -10 -5 7 123.58 6.77 -10 5 7 134.91 6.76 -10 5 7 144.24 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1.31 -10 9 8 12.66 1.28 -10 9 7 7.55 1.15 -10 9 7 8.30 1.20 -10 9 6 8.13 1.21 -10 9 5 0.39 1.08 -10 9 5 2.63 1.10 -10 9 4 15.58 1.53 -10 9 4 16.14 1.45 -10 9 3 7.52 1.19 -10 9 3 7.98 1.14 -10 9 2 42.42 2.49 -10 9 1 17.11 1.34 10 -9 0 16.68 1.52 -10 9 0 28.76 1.49 10 -9 1 2.26 0.57 -10 10 9 0.31 0.62 -10 10 8 12.37 1.06 -10 10 8 9.84 1.04 -10 10 7 82.14 4.24 -10 10 7 84.82 4.28 -10 10 6 3.91 0.94 -10 10 6 3.77 1.05 -10 10 5 84.60 4.45 -10 10 5 84.73 4.34 -10 10 4 0.91 0.93 -10 10 4 0.53 0.85 -10 10 3 3.67 0.95 -10 10 2 4.05 0.90 -10 10 1 35.28 1.97 10 -10 0 0.75 0.65 -10 11 7 5.19 0.85 -10 11 7 5.02 0.78 -10 11 6 1.70 0.66 -10 11 6 1.91 0.83 -10 11 6 2.22 0.81 -10 11 5 24.43 1.63 -10 11 4 3.22 0.82 -10 11 3 20.82 1.39 -10 11 2 3.01 0.62 10 -11 -1 7.00 0.80 -10 12 6 0.50 0.52 -10 12 5 36.61 1.96 -10 12 5 36.35 1.99 -11 0 12 1.13 0.77 -11 0 11 3.19 1.05 -11 0 10 0.62 1.17 -11 0 10 0.50 1.16 -11 0 9 32.98 2.31 -11 0 9 33.70 2.27 -11 0 8 2.25 1.26 -11 0 8 0.46 1.21 -11 0 7 11.91 1.57 -11 0 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4.97 1.36 -11 1 1 4.99 1.15 -11 1 1 5.95 1.34 -11 1 0 13.56 1.43 -11 1 -1 2.05 0.99 -11 1 -2 62.49 3.24 -11 2 12 1.37 0.66 -11 -2 12 0.92 0.70 -11 2 11 8.85 1.11 -11 -2 11 6.29 1.09 -11 -2 10 21.34 1.76 -11 2 10 17.96 1.70 -11 2 10 20.81 1.73 -11 -2 10 23.94 1.73 -11 2 9 1.79 1.22 -11 -2 9 0.84 1.22 -11 2 9 1.30 1.04 -11 -2 9 2.65 1.27 -11 2 9 2.18 1.23 -11 2 9 0.97 1.18 -11 2 8 0.19 1.24 -11 -2 8 2.14 1.25 -11 2 8 1.74 1.14 -11 -2 8 0.68 1.29 -11 2 8 1.04 1.17 -11 2 8 1.59 1.24 -11 2 7 46.43 2.89 -11 2 7 47.61 2.99 -11 2 7 49.55 2.97 -11 -2 7 53.63 2.97 -11 -2 7 50.37 3.06 -11 2 7 41.66 2.94 -11 2 6 55.71 3.04 -11 2 6 58.29 3.15 -11 2 6 55.56 3.18 -11 2 6 64.87 3.22 -11 -2 6 39.40 3.04 -11 -2 6 37.86 3.12 -11 2 6 57.68 3.26 -11 2 5 15.82 1.59 -11 2 5 15.05 1.52 -11 2 5 12.08 1.57 -11 2 5 12.83 1.72 -11 2 5 14.50 1.69 -11 -2 5 20.23 1.78 -11 -2 5 19.66 1.85 -11 2 4 7.85 1.33 -11 2 4 7.34 1.25 -11 -2 4 7.46 1.52 -11 2 4 8.09 1.49 -11 2 3 16.10 1.55 -11 2 3 15.92 1.54 -11 -2 3 16.98 1.78 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-11 3 3 0.70 1.12 -11 3 3 0.38 1.04 -11 -3 3 0.28 1.24 -11 3 3 0.87 1.22 -11 3 2 12.43 1.41 -11 3 2 14.29 1.56 -11 -3 2 14.04 1.57 -11 -3 1 0.89 1.15 -11 3 1 -0.71 1.11 -11 -3 0 15.26 1.42 -11 3 0 13.76 1.41 -11 -3 -1 0.74 0.85 -11 3 -1 1.34 0.89 -11 4 11 4.22 0.77 -11 4 10 29.48 1.67 -11 4 10 26.98 1.72 -11 4 9 30.26 2.01 -11 4 9 28.12 2.04 -11 -4 9 24.32 2.01 -11 4 9 29.43 1.99 -11 4 9 30.05 1.93 -11 -4 9 27.38 1.93 -11 4 8 29.53 2.03 -11 4 8 28.60 1.99 -11 -4 8 27.30 1.97 -11 -4 8 27.91 2.05 -11 4 8 26.24 1.99 -11 4 7 77.40 4.39 -11 4 7 85.09 4.47 -11 4 7 81.82 4.49 -11 4 7 89.69 4.46 -11 -4 7 90.08 4.46 -11 -4 7 79.06 4.46 -11 4 7 77.19 4.41 -11 4 6 14.76 1.49 -11 4 6 14.89 1.50 -11 4 6 15.23 1.64 -11 -4 6 9.37 1.51 -11 -4 6 8.34 1.46 -11 4 6 16.37 1.60 -11 4 6 12.77 1.51 -11 4 5 4.32 1.29 -11 -4 5 5.84 1.25 -11 4 5 4.29 1.19 -11 4 5 4.59 1.28 -11 -4 5 3.93 1.31 -11 4 5 3.37 1.25 -11 4 4 8.78 1.33 -11 -4 4 6.53 1.42 -11 4 4 8.92 1.42 -11 4 3 43.86 2.79 -11 -4 3 46.03 2.86 -11 4 3 47.33 2.84 -11 -4 2 15.24 1.62 -11 4 2 20.15 1.67 -11 -4 1 7.12 1.21 -11 4 1 6.55 1.20 -11 4 0 1.19 0.88 -11 4 0 0.63 0.94 -11 4 -1 7.90 0.94 -11 5 11 15.60 1.14 -11 5 10 36.79 2.18 -11 5 10 44.96 2.36 -11 5 9 8.67 1.08 -11 5 9 9.32 1.21 -11 5 9 7.82 1.12 -11 5 9 9.21 1.29 -11 5 8 2.73 1.04 -11 5 8 1.02 1.03 -11 5 7 0.59 1.10 -11 -5 7 1.44 1.09 -11 5 7 2.25 1.07 -11 5 7 0.03 1.04 -11 5 7 0.49 1.22 -11 5 6 2.64 1.16 -11 -5 6 4.19 1.17 -11 5 6 3.03 1.14 -11 5 6 3.90 1.28 -11 -5 6 3.05 1.22 -11 5 6 4.02 1.15 -11 5 5 6.59 1.29 -11 5 5 7.92 1.34 -11 -5 5 6.87 1.29 -11 5 5 7.10 1.27 -11 5 4 2.92 1.23 -11 5 4 2.11 1.15 -11 5 4 1.22 1.12 -11 5 3 30.52 2.12 -11 5 3 31.50 2.11 -11 5 2 12.07 1.33 -11 5 1 0.51 0.91 -11 5 1 1.65 0.95 -11 5 0 0.93 0.82 -11 5 0 1.59 0.82 -11 6 11 2.49 0.64 -11 6 9 2.01 0.99 -11 6 8 132.56 6.69 -11 6 7 5.08 1.18 -11 6 7 2.40 1.09 -11 6 7 2.52 0.95 -11 6 6 9.72 1.37 -11 6 6 10.10 1.32 -11 6 6 8.46 1.12 -11 6 6 9.63 1.39 -11 6 5 6.77 1.31 -11 6 5 6.94 1.26 -11 6 5 7.37 1.12 -11 6 4 0.90 1.10 -11 6 4 1.11 0.94 -11 6 3 16.48 1.48 -11 6 3 15.91 1.39 -11 6 2 3.31 0.99 -11 6 1 19.65 1.49 -11 6 0 3.07 0.78 -11 7 9 27.11 1.72 -11 7 9 25.33 1.70 -11 7 8 8.72 1.17 -11 7 8 7.43 1.09 -11 7 8 8.45 1.22 -11 7 7 81.08 4.40 -11 7 7 88.62 4.41 -11 7 7 82.06 4.43 -11 7 6 0.56 1.00 -11 7 6 0.16 1.06 -11 7 5 47.00 2.78 -11 7 4 17.75 1.55 -11 7 3 43.18 2.56 -11 7 2 21.22 1.58 -11 7 1 4.41 0.86 11 -7 -1 1.56 0.77 -11 8 10 44.75 2.31 -11 8 9 51.46 2.69 -11 8 9 49.59 2.67 -11 8 8 38.00 2.10 -11 8 8 36.13 2.10 -11 8 7 42.82 2.36 -11 8 7 40.22 2.36 -11 8 7 36.49 2.39 -11 8 6 23.04 1.75 -11 8 6 26.21 1.76 -11 8 5 14.59 1.37 -11 8 4 0.86 0.93 -11 8 4 1.22 0.98 -11 8 3 0.23 0.84 -11 8 2 3.15 0.84 -11 8 1 11.59 0.92 11 -8 -1 5.29 0.82 -11 9 8 5.36 0.82 -11 9 8 3.29 0.80 -11 9 8 3.30 0.76 -11 9 7 6.83 1.02 -11 9 7 8.01 0.97 -11 9 7 8.91 1.00 -11 9 6 0.20 0.84 -11 9 6 0.56 0.91 -11 9 5 30.42 1.89 -11 9 5 30.14 1.85 -11 9 4 1.43 0.82 -11 9 3 16.06 1.22 -11 9 2 6.42 0.80 -11 10 7 9.73 0.89 -11 10 6 7.25 0.94 -11 10 6 8.04 0.86 -11 10 6 8.31 0.78 -11 10 5 0.70 0.76 -11 10 5 -0.33 0.66 -11 10 4 24.87 1.53 -11 10 3 3.29 0.60 -12 0 11 0.49 0.73 -12 0 10 11.70 1.31 -12 0 10 13.59 1.25 -12 0 9 1.31 1.08 -12 0 9 1.44 1.06 -12 0 8 8.27 1.33 -12 0 8 9.13 1.32 -12 0 7 0.03 1.20 -12 0 7 2.06 1.19 -12 0 6 1.41 1.22 -12 0 6 2.68 1.17 -12 0 5 -0.10 1.21 -12 0 4 0.80 1.22 -12 0 3 0.15 1.14 -12 0 2 0.45 1.05 -12 0 1 1.55 0.96 -12 0 0 19.74 1.37 -12 1 11 6.57 0.85 -12 1 10 9.58 1.19 -12 1 10 10.86 1.16 -12 1 9 12.48 1.38 -12 1 9 12.90 1.34 -12 1 8 5.78 1.23 -12 1 8 6.61 1.24 -12 1 7 29.76 2.21 -12 1 7 35.60 2.23 -12 1 6 2.29 1.22 -12 1 6 2.43 1.18 -12 1 5 1.03 1.20 -12 1 5 0.56 0.97 -12 1 4 2.79 1.26 -12 1 3 6.02 1.29 -12 1 2 2.69 1.09 -12 1 1 27.06 1.80 -12 1 0 0.66 0.74 -12 2 11 4.34 0.71 -12 -2 11 4.29 0.74 -12 2 10 8.43 1.06 -12 -2 10 10.61 1.11 -12 -2 9 15.66 1.51 -12 2 9 20.38 1.52 -12 2 9 18.06 1.46 -12 -2 9 14.78 1.40 -12 2 8 5.39 1.22 -12 -2 8 8.91 1.30 -12 2 8 5.19 1.21 -12 -2 7 2.27 1.14 -12 2 7 7.57 1.10 -12 2 7 9.74 1.28 -12 -2 7 2.59 1.23 -12 2 7 7.08 1.24 -12 2 6 2.76 1.20 -12 -2 6 2.72 1.18 -12 2 6 1.67 1.04 -12 -2 6 1.49 1.17 -12 2 6 1.32 1.09 -12 2 5 2.29 1.05 -12 -2 5 2.85 1.21 -12 2 5 2.37 1.19 -12 -2 4 15.15 1.54 -12 2 4 12.77 1.48 -12 2 4 12.02 1.27 -12 -2 3 5.05 1.22 -12 2 3 5.60 1.21 -12 2 3 4.94 1.00 -12 -2 2 5.94 1.16 -12 2 2 5.14 1.11 -12 2 2 4.42 0.95 -12 -2 1 4.92 0.99 -12 2 1 4.16 0.98 -12 -2 0 4.90 0.83 -12 2 0 7.01 0.86 -12 3 10 20.56 1.47 -12 -3 10 23.26 1.47 -12 3 9 2.79 1.01 -12 -3 9 5.09 1.01 -12 -3 9 4.11 1.05 -12 3 9 3.76 1.04 -12 3 8 55.71 3.32 -12 -3 8 63.81 3.33 -12 3 8 61.43 3.31 -12 -3 8 59.97 3.36 -12 3 8 59.73 3.34 -12 3 8 64.13 3.30 -12 3 7 59.73 3.38 -12 3 7 63.82 3.39 -12 -3 7 67.05 3.42 -12 -3 7 59.95 3.41 -12 3 7 58.82 3.39 -12 3 7 60.47 3.36 -12 3 6 2.12 1.04 -12 -3 6 -0.08 1.10 -12 3 6 0.08 1.08 -12 -3 5 20.05 1.69 -12 3 5 18.11 1.67 -12 3 5 21.91 1.64 -12 -3 4 2.90 1.15 -12 3 4 2.68 1.14 -12 3 4 2.71 0.93 -12 -3 3 20.84 1.76 -12 3 3 25.33 1.77 -12 3 3 25.37 1.70 -12 3 2 7.81 1.10 -12 -3 2 8.43 1.15 -12 3 2 6.98 1.02 -12 -3 1 12.21 1.17 -12 3 1 13.01 1.14 -12 4 9 35.72 2.11 -12 4 9 37.07 2.13 -12 4 9 38.14 2.14 -12 4 8 3.05 0.99 -12 -4 8 2.43 0.96 -12 4 8 2.76 0.96 -12 4 8 3.38 0.97 -12 4 8 2.11 1.00 -12 4 7 4.93 1.10 -12 4 7 5.17 1.08 -12 4 7 5.07 1.15 -12 4 6 1.45 1.01 -12 4 6 0.67 0.98 -12 -4 6 1.64 1.06 -12 4 5 9.31 1.22 -12 -4 5 12.84 1.33 -12 4 5 9.63 1.26 -12 4 5 9.72 1.15 -12 4 4 6.09 1.10 -12 4 4 5.40 1.01 -12 4 3 19.07 1.55 -12 4 3 21.55 1.52 -12 4 2 6.61 0.99 -12 4 2 5.48 0.93 -12 5 10 0.95 0.63 -12 5 9 15.36 1.23 -12 5 8 80.69 3.95 -12 5 8 68.48 3.81 -12 5 8 80.58 3.93 -12 5 7 51.82 2.77 -12 5 7 45.84 2.62 -12 5 6 20.42 1.51 -12 5 6 16.97 1.40 -12 5 6 18.57 1.42 -12 5 5 23.10 1.65 -12 5 5 28.26 1.75 -12 5 4 0.11 0.85 -12 5 4 0.02 0.84 -12 5 3 19.58 1.49 -12 5 3 26.08 1.59 -12 6 7 1.41 0.91 -12 6 6 5.27 1.00 -12 6 6 4.26 0.88 -12 6 6 3.85 1.00 -12 6 5 21.00 1.51 -12 6 5 19.19 1.45 -12 6 4 3.41 0.88 -12 6 2 2.31 0.73 -12 7 8 6.65 0.85 -12 7 7 7.86 0.95 -12 7 6 23.53 1.58 -12 7 6 27.85 1.63 -12 7 6 23.73 1.61 -12 7 5 0.75 0.76 -12 7 3 3.82 0.74 -12 7 2 4.24 0.64 -12 8 7 5.73 0.67 -12 8 7 7.92 0.78 -12 8 6 2.14 0.63 -12 8 6 3.19 0.71 -12 8 5 20.25 1.31 -12 8 3 23.20 1.35 -13 0 9 17.82 1.31 -13 0 8 0.62 0.87 -13 0 7 41.90 2.42 -13 0 6 -1.39 0.98 -13 0 5 -0.35 0.90 -13 0 4 1.78 0.88 -13 0 3 1.24 0.81 -13 1 9 3.30 0.81 -13 1 8 24.11 1.62 -13 1 7 1.34 0.89 -13 1 6 -0.99 0.93 -13 1 5 0.02 0.89 -13 1 4 23.07 1.57 -13 1 3 5.60 0.87 -13 -2 8 3.61 0.89 -13 2 8 4.25 0.85 -13 -2 7 14.12 1.33 -13 2 7 17.53 1.30 -13 -2 6 7.53 1.05 -13 2 6 8.86 1.07 -13 -2 5 2.80 0.87 -13 2 5 2.28 0.90 -13 -2 4 1.46 0.86 -13 2 4 2.61 0.82 -13 -2 3 0.91 0.68 -13 2 3 1.38 0.72 -13 3 7 2.16 0.75 -13 -3 6 5.16 0.89 -13 3 6 7.24 0.88 -13 3 5 5.26 0.86 -13 3 4 2.50 0.70 0 0 0 0.00 0.00 TITL 20210601d in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 10.878641 14.355576 11.149053 90.0000 115.9515 90.0000 ZERR 22.00 0.000543 0.000578 0.000554 0.0000 0.0061 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O S UNIT 22.00 22.00 22.00 22.00 22.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 65095 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.251 _oxdiff_exptl_absorpt_empirical_full_min 0.837 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 S1 S 0.38660(7) -0.52878(5) -0.17100(7) 0.0290(2) Uani 1 1 d . . . . . O1 O 0.1401(2) -0.44146(16) -0.2285(2) 0.0334(5) Uani 1 1 d . . . . . H1 H 0.0753 -0.4318 -0.2137 0.050 Uiso 1 1 d R . . . . N1 N 0.3857(3) -0.51715(18) -0.3936(2) 0.0307(6) Uani 1 1 d . . . . . N2 N -0.0984(3) -0.38219(18) -0.2650(3) 0.0315(6) Uani 1 1 d . . . . . C1 C 0.0989(3) -0.4142(2) -0.3527(3) 0.0272(6) Uani 1 1 d . . . . . C2 C -0.0337(3) -0.3662(2) -0.4305(3) 0.0299(6) Uani 1 1 d . . . . . C3 C -0.0744(3) -0.3380(2) -0.5592(3) 0.0298(6) Uani 1 1 d . . . . . H3 H -0.1600 -0.3057 -0.6099 0.036 Uiso 1 1 calc R . . . . C4 C 0.0097(3) -0.3571(2) -0.6125(3) 0.0321(7) Uani 1 1 d . . . . . H4 H -0.0184 -0.3373 -0.6984 0.039 Uiso 1 1 calc R . . . . C5 C 0.1369(3) -0.4060(2) -0.5382(3) 0.0290(6) Uani 1 1 d . . . . . H5 H 0.1926 -0.4195 -0.5754 0.035 Uiso 1 1 calc R . . . . C6 C 0.1827(3) -0.4355(2) -0.4077(3) 0.0268(6) Uani 1 1 d . . . . . C7 C 0.3151(3) -0.4916(2) -0.3362(3) 0.0266(6) Uani 1 1 d . . . . . C8 C 0.5060(3) -0.5694(2) -0.3060(3) 0.0292(6) Uani 1 1 d . . . . . C9 C 0.6031(3) -0.6074(2) -0.3368(3) 0.0357(7) Uani 1 1 d . . . . . H9 H 0.5908 -0.5993 -0.4211 0.043 Uiso 1 1 calc R . . . . C10 C 0.7176(3) -0.6570(2) -0.2402(3) 0.0357(7) Uani 1 1 d . . . . . H10 H 0.7830 -0.6830 -0.2598 0.043 Uiso 1 1 calc R . . . . C11 C 0.7376(3) -0.6692(2) -0.1125(3) 0.0335(7) Uani 1 1 d . . . . . H11 H 0.8161 -0.7028 -0.0487 0.040 Uiso 1 1 calc R . . . . C12 C 0.6421(3) -0.6319(2) -0.0803(3) 0.0311(7) Uani 1 1 d . . . . . H12 H 0.6557 -0.6396 0.0045 0.037 Uiso 1 1 calc R . . . . C13 C 0.5244(3) -0.5823(2) -0.1790(3) 0.0274(6) Uani 1 1 d . . . . . C14 C -0.1296(3) -0.3519(2) -0.3813(3) 0.0303(6) Uani 1 1 d . . . . . H14 H -0.2153 -0.3202 -0.4339 0.036 Uiso 1 1 calc R . . . . C15 C -0.1925(3) -0.3718(2) -0.2153(3) 0.0289(6) Uani 1 1 d . . . . . C16 C -0.1381(3) -0.3986(2) -0.0825(3) 0.0325(7) Uani 1 1 d . . . . . H16 H -0.0460 -0.4231 -0.0336 0.039 Uiso 1 1 calc R . . . . C17 C -0.2195(3) -0.3891(2) -0.0235(3) 0.0345(7) Uani 1 1 d . . . . . H17 H -0.1830 -0.4082 0.0642 0.041 Uiso 1 1 calc R . . . . C18 C -0.3564(3) -0.3509(2) -0.0956(3) 0.0337(7) Uani 1 1 d . . . . . H18 H -0.4107 -0.3428 -0.0555 0.040 Uiso 1 1 calc R . . . . C19 C -0.4114(3) -0.3251(2) -0.2274(3) 0.0343(7) Uani 1 1 d . . . . . H19 H -0.5033 -0.3004 -0.2758 0.041 Uiso 1 1 calc R . . . . C20 C -0.3318(3) -0.3355(2) -0.2875(3) 0.0332(7) Uani 1 1 d . . . . . H20 H -0.3705 -0.3185 -0.3763 0.040 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0237(4) 0.0310(4) 0.0235(4) 0.0021(3) 0.0058(3) 0.0011(3) O1 0.0271(10) 0.0405(12) 0.0244(10) 0.0018(9) 0.0074(9) 0.0051(9) N1 0.0205(11) 0.0325(14) 0.0288(12) 0.0068(10) 0.0053(10) 0.0005(10) N2 0.0264(12) 0.0263(13) 0.0318(13) -0.0030(10) 0.0077(11) -0.0011(10) C1 0.0263(14) 0.0239(14) 0.0221(13) 0.0007(11) 0.0057(11) -0.0018(11) C2 0.0245(14) 0.0220(14) 0.0324(15) -0.0015(11) 0.0069(12) -0.0021(11) C3 0.0237(13) 0.0194(14) 0.0334(15) 0.0050(11) 0.0054(12) -0.0008(11) C4 0.0289(14) 0.0238(14) 0.0277(14) 0.0033(12) 0.0031(12) -0.0013(12) C5 0.0255(13) 0.0253(14) 0.0295(15) 0.0016(11) 0.0093(12) -0.0037(11) C6 0.0179(12) 0.0230(14) 0.0265(14) 0.0010(11) 0.0021(11) -0.0024(11) C7 0.0228(13) 0.0225(14) 0.0262(13) 0.0001(11) 0.0066(11) -0.0048(11) C8 0.0214(13) 0.0316(15) 0.0245(14) 0.0026(12) 0.0044(11) -0.0037(11) C9 0.0304(15) 0.0405(18) 0.0314(16) 0.0022(13) 0.0124(13) -0.0003(13) C10 0.0283(15) 0.0358(17) 0.0410(17) 0.0048(14) 0.0163(14) 0.0027(13) C11 0.0228(14) 0.0264(15) 0.0365(16) 0.0068(12) 0.0046(12) 0.0005(12) C12 0.0278(14) 0.0286(15) 0.0252(14) 0.0015(12) 0.0053(12) -0.0031(12) C13 0.0231(13) 0.0241(14) 0.0266(14) -0.0009(11) 0.0067(11) -0.0037(11) C14 0.0285(14) 0.0214(14) 0.0322(15) -0.0002(12) 0.0092(12) 0.0008(11) C15 0.0236(13) 0.0222(14) 0.0321(15) -0.0045(11) 0.0081(12) -0.0014(11) C16 0.0233(13) 0.0241(14) 0.0368(16) 0.0040(12) 0.0059(12) 0.0012(12) C17 0.0327(16) 0.0287(16) 0.0348(16) 0.0041(13) 0.0120(14) -0.0009(13) C18 0.0321(15) 0.0230(15) 0.0449(18) -0.0007(13) 0.0190(14) -0.0040(12) C19 0.0217(13) 0.0278(15) 0.0415(17) 0.0017(13) 0.0078(13) -0.0013(12) C20 0.0246(14) 0.0318(16) 0.0288(15) -0.0003(12) 0.0034(12) -0.0021(12) 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' N N 0.0311 0.0180 '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 _geom_angle_publ_flag C13 S1 C7 89.04(14) . . ? C1 O1 H1 109.5 . . ? C7 N1 C8 110.6(3) . . ? C14 N2 C15 122.6(3) . . ? O1 C1 C2 119.9(3) . . ? O1 C1 C6 120.1(3) . . ? C6 C1 C2 120.0(3) . . ? C1 C2 C14 121.1(3) . . ? C3 C2 C1 119.1(3) . . ? C3 C2 C14 119.7(3) . . ? C2 C3 H3 119.5 . . ? C4 C3 C2 121.0(3) . . ? C4 C3 H3 119.5 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 119.9(3) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 119.4 . . ? C4 C5 C6 121.1(3) . . ? C6 C5 H5 119.4 . . ? C1 C6 C5 118.9(3) . . ? C1 C6 C7 122.5(3) . . ? C5 C6 C7 118.6(3) . . ? N1 C7 S1 115.8(2) . . ? N1 C7 C6 121.5(3) . . ? C6 C7 S1 122.8(2) . . ? N1 C8 C13 114.7(3) . . ? C9 C8 N1 124.8(3) . . ? C9 C8 C13 120.5(3) . . ? C8 C9 H9 120.7 . . ? C10 C9 C8 118.6(3) . . ? C10 C9 H9 120.7 . . ? C9 C10 H10 119.4 . . ? C9 C10 C11 121.2(3) . . ? C11 C10 H10 119.4 . . ? C10 C11 H11 119.5 . . ? C12 C11 C10 120.9(3) . . ? C12 C11 H11 119.5 . . ? C11 C12 H12 121.0 . . ? C11 C12 C13 118.1(3) . . ? C13 C12 H12 121.0 . . ? C8 C13 S1 109.9(2) . . ? C12 C13 S1 129.3(2) . . ? C12 C13 C8 120.7(3) . . ? N2 C14 C2 121.2(3) . . ? N2 C14 H14 119.4 . . ? C2 C14 H14 119.4 . . ? C16 C15 N2 116.2(3) . . ? C16 C15 C20 118.7(3) . . ? C20 C15 N2 125.1(3) . . ? C15 C16 H16 119.6 . . ? C17 C16 C15 120.7(3) . . ? C17 C16 H16 119.6 . . ? C16 C17 H17 120.1 . . ? C16 C17 C18 119.9(3) . . ? C18 C17 H17 120.1 . . ? C17 C18 H18 120.2 . . ? C19 C18 C17 119.6(3) . . ? C19 C18 H18 120.2 . . ? C18 C19 H19 119.6 . . ? C20 C19 C18 120.9(3) . . ? C20 C19 H19 119.6 . . ? C15 C20 H20 119.9 . . ? C19 C20 C15 120.2(3) . . ? C19 C20 H20 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C7 1.753(3) . ? S1 C13 1.729(3) . ? O1 H1 0.8194 . ? O1 C1 1.339(3) . ? N1 C7 1.306(4) . ? N1 C8 1.395(4) . ? N2 C14 1.295(4) . ? N2 C15 1.420(4) . ? C1 C2 1.427(4) . ? C1 C6 1.393(4) . ? C2 C3 1.391(4) . ? C2 C14 1.441(5) . ? C3 H3 0.9300 . ? C3 C4 1.374(5) . ? C4 H4 0.9300 . ? C4 C5 1.388(4) . ? C5 H5 0.9300 . ? C5 C6 1.404(4) . ? C6 C7 1.478(4) . ? C8 C9 1.390(5) . ? C8 C13 1.404(4) . ? C9 H9 0.9300 . ? C9 C10 1.374(4) . ? C10 H10 0.9300 . ? C10 C11 1.404(5) . ? C11 H11 0.9300 . ? C11 C12 1.381(5) . ? C12 H12 0.9300 . ? C12 C13 1.400(4) . ? C14 H14 0.9300 . ? C15 C16 1.400(4) . ? C15 C20 1.403(4) . ? C16 H16 0.9300 . ? C16 C17 1.380(5) . ? C17 H17 0.9300 . ? C17 C18 1.393(4) . ? C18 H18 0.9300 . ? C18 C19 1.385(5) . ? C19 H19 0.9300 . ? C19 C20 1.375(5) . ? C20 H20 0.9300 . ? 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 _geom_torsion_publ_flag O1 C1 C2 C3 179.7(3) . . . . ? O1 C1 C2 C14 -4.3(4) . . . . ? O1 C1 C6 C5 -180.0(3) . . . . ? O1 C1 C6 C7 2.8(4) . . . . ? N1 C8 C9 C10 179.6(3) . . . . ? N1 C8 C13 S1 0.7(3) . . . . ? N1 C8 C13 C12 -178.8(3) . . . . ? N2 C15 C16 C17 178.3(3) . . . . ? N2 C15 C20 C19 -177.3(3) . . . . ? C1 C2 C3 C4 1.1(4) . . . . ? C1 C2 C14 N2 -0.1(4) . . . . ? C1 C6 C7 S1 -5.2(4) . . . . ? C1 C6 C7 N1 174.4(3) . . . . ? C2 C1 C6 C5 2.3(4) . . . . ? C2 C1 C6 C7 -175.0(3) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? C3 C2 C14 N2 175.9(3) . . . . ? C3 C4 C5 C6 -0.9(4) . . . . ? C4 C5 C6 C1 -0.6(4) . . . . ? C4 C5 C6 C7 176.8(3) . . . . ? C5 C6 C7 S1 177.6(2) . . . . ? C5 C6 C7 N1 -2.9(4) . . . . ? C6 C1 C2 C3 -2.6(4) . . . . ? C6 C1 C2 C14 173.4(3) . . . . ? C7 S1 C13 C8 -0.7(2) . . . . ? C7 S1 C13 C12 178.7(3) . . . . ? C7 N1 C8 C9 179.6(3) . . . . ? C7 N1 C8 C13 -0.3(4) . . . . ? C8 N1 C7 S1 -0.3(3) . . . . ? C8 N1 C7 C6 -179.9(2) . . . . ? C8 C9 C10 C11 -0.3(5) . . . . ? C9 C8 C13 S1 -179.2(2) . . . . ? C9 C8 C13 C12 1.3(4) . . . . ? C9 C10 C11 C12 0.3(5) . . . . ? C10 C11 C12 C13 0.5(5) . . . . ? C11 C12 C13 S1 179.3(2) . . . . ? C11 C12 C13 C8 -1.3(4) . . . . ? C13 S1 C7 N1 0.6(2) . . . . ? C13 S1 C7 C6 -179.9(2) . . . . ? C13 C8 C9 C10 -0.5(5) . . . . ? C14 N2 C15 C16 -173.1(3) . . . . ? C14 N2 C15 C20 5.4(5) . . . . ? C14 C2 C3 C4 -175.0(3) . . . . ? C15 N2 C14 C2 -177.9(3) . . . . ? C15 C16 C17 C18 -1.2(5) . . . . ? C16 C15 C20 C19 1.2(4) . . . . ? C16 C17 C18 C19 1.8(5) . . . . ? C17 C18 C19 C20 -0.9(5) . . . . ? C18 C19 C20 C15 -0.6(5) . . . . ? C20 C15 C16 C17 -0.3(4) . . . . ?