#------------------------------------------------------------------------------ #$Date: 2021-09-21 01:14:29 +0300 (Tue, 21 Sep 2021) $ #$Revision: 269218 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564696.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_1564696 loop_ _publ_author_name 'Li, Mengke' 'Cai, Xinyi' 'Chen, Zijian' 'Liu, Kunkun' 'Qiu, Weidong' 'Xie, Wentao' 'Wang, Liangying' 'Su, Shi-Jian' _publ_section_title ; Boosting Purely Organic Room-Temperature Phosphorescence Performance through Host-Guest Strategy ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03420K _journal_year 2021 _chemical_formula_moiety 'C18 H11 N S2' _chemical_formula_sum 'C18 H11 N S2' _chemical_formula_weight 305.40 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-10-29 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-06-23 deposited with the CCDC. 2021-09-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.1703(3) _cell_length_b 7.5854(5) _cell_length_c 28.6310(15) _cell_measurement_reflns_used 2168 _cell_measurement_temperature 119.99(13) _cell_measurement_theta_max 73.0410 _cell_measurement_theta_min 7.3590 _cell_volume 1340.05(13) _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 119.99(13) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.960 _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 -51.00 -24.00 0.50 0.50 -- 0.00 -8.00 83.00 54 2 \w 18.00 43.00 0.50 2.00 -- 5.00 8.00-100.00 50 3 \w -85.00 -60.00 0.50 2.00 -- -98.80 8.00-100.00 50 4 \w -54.00 10.00 0.50 0.50 -- 0.00 -72.00 60.00 128 5 \w -36.00 -2.00 0.50 0.50 -- 0.00 -19.00 -60.00 68 6 \w -112.00 -10.00 0.50 2.00 -- -98.80 72.00 30.00 204 7 \w -82.00 -56.00 0.50 2.00 -- -98.80 19.00 -30.00 52 8 \w -112.00 -83.00 0.50 2.00 -- -98.80 72.00 60.00 58 9 \w -111.00 -9.00 0.50 2.00 -- -98.80 19.00 60.00 204 10 \w -167.00-127.00 0.50 2.00 -- -98.80 -19.00-120.00 80 11 \w -121.00 -86.00 0.50 2.00 -- -98.80 -19.00-120.00 70 12 \w -101.00 -76.00 0.50 2.00 -- -98.80 72.00 0.00 50 13 \w -53.00 -28.00 0.50 2.00 -- -98.80 72.00 -60.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RCD3): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0235461000 _diffrn_orient_matrix_UB_12 0.1778207000 _diffrn_orient_matrix_UB_13 -0.0255086000 _diffrn_orient_matrix_UB_21 -0.0022184000 _diffrn_orient_matrix_UB_22 0.0969234000 _diffrn_orient_matrix_UB_23 0.0472598000 _diffrn_orient_matrix_UB_31 0.2486289000 _diffrn_orient_matrix_UB_32 -0.0160905000 _diffrn_orient_matrix_UB_33 0.0027461000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_unetI/netI 0.0516 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 4558 _diffrn_reflns_point_group_measured_fraction_full 0.895 _diffrn_reflns_point_group_measured_fraction_max 0.862 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.867 _diffrn_reflns_theta_min 6.035 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.504 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.51014 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description needle _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.681 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.099 _refine_ls_abs_structure_details ; Flack x determined using 658 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 190 _refine_ls_number_reflns 2337 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0641 _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^)+(0.1208P)^2^+0.9177P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1710 _refine_ls_wR_factor_ref 0.1746 _reflns_Friedel_coverage 0.513 _reflns_Friedel_fraction_full 0.770 _reflns_Friedel_fraction_max 0.720 _reflns_number_gt 2135 _reflns_number_total 2337 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03420k2.cif _cod_data_source_block pte2 _cod_database_code 1564696 _shelx_shelxl_version_number 2018/3 _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. ; _reflns_odcompleteness_completeness 97.60 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 2.a Aromatic/amide H refined with riding coordinates: N003(H003), C004(H004), C006(H006), C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L) ; _shelx_res_file ; TITL pte2_a.res in P2(1)2(1)2(1) pte2.res created by SHELXL-2018/3 at 17:29:15 on 29-Oct-2019 REM Old TITL pte2 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.103, Rweak 0.045, Alpha 0.002 REM 0.685 for 22 systematic absences, Orientation as input REM Flack x = 0.100 ( 0.022 ) from 686 Parsons' quotients REM Formula found by SHELXT: C18 N Cl2 CELL 1.54184 6.1703 7.5854 28.631 90 90 90 ZERR 4 0.0003 0.0005 0.0015 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N S UNIT 72 44 4 8 L.S. 4 0 0 PLAN 20 BOND list 4 fmap 2 53 ACTA SHEL 999 0.8 OMIT 0 6 0 REM REM REM WGHT 0.120800 0.917700 FVAR 0.84321 S01 4 0.223384 0.096565 0.405713 11.00000 0.02563 0.03575 = 0.02950 0.00024 0.00076 -0.00319 S02 4 0.674756 0.289594 0.389259 11.00000 0.02169 0.04261 = 0.03631 -0.00364 0.00196 -0.00186 N003 3 0.448098 0.320224 0.213893 11.00000 0.02474 0.04205 = 0.03439 0.00243 0.00722 -0.00233 AFIX 43 H003 2 0.558362 0.372841 0.201925 11.00000 -1.20000 AFIX 0 C004 1 0.158439 0.136178 0.311312 11.00000 0.02174 0.03030 = 0.03079 -0.00277 0.00361 0.00358 AFIX 43 H004 2 0.025868 0.080538 0.315950 11.00000 -1.20000 AFIX 0 C005 1 0.221107 0.191682 0.266330 11.00000 0.02609 0.03116 = 0.03075 -0.00129 0.00114 0.00363 C006 1 0.401641 0.576645 0.492313 11.00000 0.04212 0.03293 = 0.03246 -0.00337 -0.00142 -0.00031 AFIX 43 H006 2 0.442415 0.670352 0.511328 11.00000 -1.20000 AFIX 0 C007 1 0.425497 0.272750 0.260525 11.00000 0.02487 0.02873 = 0.03594 0.00109 0.00501 0.00006 C008 1 0.264685 0.269085 0.189990 11.00000 0.02608 0.03312 = 0.03486 -0.00220 -0.00169 0.00452 C009 1 0.488099 0.373393 0.430199 11.00000 0.02939 0.03224 = 0.02928 0.00308 -0.00262 -0.00266 C00A 1 -0.079063 0.125611 0.204551 11.00000 0.02208 0.03507 = 0.03598 -0.00296 0.00316 0.00123 AFIX 43 H00A 2 -0.178930 0.074580 0.224777 11.00000 -1.20000 AFIX 0 C00B 1 0.145842 0.352215 0.471449 11.00000 0.02970 0.03866 = 0.02841 0.00364 -0.00097 0.00424 AFIX 43 H00B 2 0.011896 0.298293 0.475658 11.00000 -1.20000 AFIX 0 C00C 1 0.499115 0.250051 0.341585 11.00000 0.02461 0.03095 = 0.03500 -0.00587 0.00356 -0.00089 C00D 1 0.118573 0.188744 0.221025 11.00000 0.02843 0.02849 = 0.03085 -0.00204 0.00454 0.00510 C00E 1 0.285766 0.289246 0.437221 11.00000 0.02132 0.03476 = 0.02528 0.00402 -0.00136 -0.00211 C00F 1 0.202808 0.494034 0.499386 11.00000 0.03372 0.04200 = 0.02587 -0.00231 0.00343 0.00604 AFIX 43 H00F 2 0.109272 0.533590 0.522601 11.00000 -1.20000 AFIX 0 C00G 1 0.298353 0.165965 0.348818 11.00000 0.02220 0.02884 = 0.03206 -0.00633 0.00020 0.00165 C00H 1 0.021042 0.219056 0.126862 11.00000 0.03856 0.03692 = 0.02870 -0.00149 -0.00284 0.00562 AFIX 43 H00H 2 -0.015423 0.227422 0.095423 11.00000 -1.20000 AFIX 0 C00I 1 0.565989 0.305922 0.297524 11.00000 0.02350 0.03441 = 0.03497 -0.00087 0.00225 0.00274 AFIX 43 H00I 2 0.698023 0.362599 0.293057 11.00000 -1.20000 AFIX 0 C00J 1 0.538900 0.520104 0.457155 11.00000 0.02895 0.04069 = 0.03424 0.00192 0.00110 -0.00242 AFIX 43 H00J 2 0.666953 0.581116 0.451478 11.00000 -1.20000 AFIX 0 C00K 1 -0.122834 0.140588 0.157680 11.00000 0.04073 0.03018 = 0.03683 -0.00301 -0.00415 0.00640 AFIX 43 H00K 2 -0.253192 0.096668 0.146259 11.00000 -1.20000 AFIX 0 C00L 1 0.219510 0.285722 0.142108 11.00000 0.03616 0.03579 = 0.03333 0.00022 0.00664 0.00440 AFIX 43 H00L 2 0.316888 0.338461 0.121628 11.00000 -1.20000 AFIX 0 HKLF 4 REM pte2_a.res in P2(1)2(1)2(1) REM wR2 = 0.1746, GooF = S = 1.062, Restrained GooF = 1.062 for all data REM R1 = 0.0641 for 2135 Fo > 4sig(Fo) and 0.0680 for all 2337 data REM 190 parameters refined using 0 restraints END WGHT 0.1208 0.9173 REM Highest difference peak 0.681, deepest hole -0.532, 1-sigma level 0.099 Q1 1 0.6234 0.2944 0.3599 11.00000 0.05 0.68 Q2 1 0.2582 0.1185 0.4403 11.00000 0.05 0.56 Q3 1 0.2264 0.2544 0.4042 11.00000 0.05 0.52 Q4 1 0.6452 0.2808 0.4213 11.00000 0.05 0.51 Q5 1 0.2076 0.1382 0.3771 11.00000 0.05 0.51 Q6 1 0.2131 -0.0604 0.4053 11.00000 0.05 0.46 Q7 1 -0.0492 0.0951 0.2412 11.00000 0.05 0.41 Q8 1 0.6770 0.4268 0.3878 11.00000 0.05 0.38 Q9 1 0.2108 0.1011 0.2821 11.00000 0.05 0.37 Q10 1 0.6716 0.1382 0.3934 11.00000 0.05 0.35 Q11 1 0.5110 0.5176 0.4227 11.00000 0.05 0.31 Q12 1 0.4465 0.2858 0.4426 11.00000 0.05 0.31 Q13 1 0.2430 0.1177 0.3442 11.00000 0.05 0.31 Q14 1 0.1893 0.1990 0.2787 11.00000 0.05 0.30 Q15 1 0.4132 0.3048 0.1781 11.00000 0.05 0.29 Q16 1 -0.0082 0.2270 0.0809 11.00000 0.05 0.28 Q17 1 0.0893 0.1570 0.2771 11.00000 0.05 0.28 Q18 1 0.4306 0.2433 0.2976 11.00000 0.05 0.26 Q19 1 0.4107 0.5232 0.5220 11.00000 0.05 0.26 Q20 1 0.2974 0.3053 0.3412 11.00000 0.05 0.26 ; _shelx_res_checksum 27647 _shelx_hkl_file ; 0 0 -3 -0.97 1.79 0 0 -4 347.99 16.07 0 0 -5 1.99 2.93 0 0 -6 32.50 3.94 0 0 -7 -1.96 3.51 0 0 -8 549.96 25.76 0 0 -9 -2.33 3.84 0 0 -10 3418.24 151.76 0 0 -11 5.14 4.12 0 0 -12 97.35 7.37 0 0 -13 2.82 4.08 0 0 -14 131.34 9.05 0 0 -15 3.91 4.40 0 0 -16 476.48 22.95 0 0 -17 -0.38 4.58 0 0 -18 230.82 12.85 0 0 -19 1.22 5.05 0 0 -20 1209.03 55.42 0 0 -21 9.05 5.83 0 0 -22 45.55 6.82 0 0 -23 1.70 5.99 0 0 -24 143.89 10.46 0 0 -25 1.90 6.46 0 0 -26 126.75 10.11 0 0 -27 -1.89 6.74 0 0 -28 5.83 6.40 0 0 -29 -0.42 6.16 0 0 -30 96.34 8.40 0 0 -31 -0.26 5.49 0 0 -32 236.10 13.07 0 0 33 4.30 6.74 0 0 34 37.39 6.49 0 -1 1 5064.77 223.33 0 1 2 2.52 3.17 0 1 -2 0.20 3.61 0 -1 2 3.92 3.72 0 1 3 37.91 4.03 0 1 -3 40.40 4.66 0 1 -4 306.33 15.71 0 1 4 334.40 15.30 0 -1 -4 302.17 15.20 0 -1 -5 4871.26 222.18 0 1 -5 4981.36 222.66 0 1 5 5242.13 222.20 0 -1 -6 1919.25 86.61 0 1 6 1964.98 86.62 0 1 7 962.85 43.64 0 -1 -7 952.31 43.65 0 -1 -8 1613.88 74.21 0 1 8 1695.04 74.36 0 1 9 4.04 4.11 0 -1 -9 9.44 4.21 0 -1 -10 856.43 39.67 0 -1 -11 892.57 41.42 0 -1 -12 354.43 18.20 0 -1 -13 32.61 4.95 0 1 -13 24.50 4.58 0 1 -14 609.48 29.86 0 -1 -14 619.65 29.94 0 1 -15 2379.34 106.32 0 -1 -15 2330.66 106.33 0 -1 -16 2.28 4.08 0 1 -16 1.25 4.60 0 -1 -17 323.35 16.51 0 1 -17 329.09 16.72 0 1 -18 199.84 11.65 0 -1 -18 196.82 11.41 0 -1 -19 44.81 6.09 0 1 -19 43.70 6.20 0 1 -20 720.92 34.30 0 -1 -20 723.50 34.29 0 -1 -21 47.21 6.78 0 1 -21 53.32 6.90 0 1 -22 85.96 8.21 0 -1 -22 87.19 8.37 0 1 -23 1836.84 85.57 0 -1 -23 1942.57 85.68 0 1 -24 455.35 23.50 0 -1 -24 464.50 23.68 0 1 -25 26.89 6.98 0 -1 -25 36.98 7.64 0 1 -26 2.44 6.38 0 -1 -26 11.83 7.15 0 1 -27 12.33 6.72 0 -1 -27 4.80 7.03 0 -1 -28 80.77 8.66 0 1 -28 71.97 7.94 0 1 -29 89.82 8.26 0 -1 -29 81.21 8.62 0 -1 -30 321.19 17.63 0 1 -30 327.20 17.28 0 1 31 3.92 7.81 0 1 -31 0.58 5.17 0 1 32 32.33 8.00 0 1 -32 29.97 5.38 0 1 33 25.58 7.15 0 1 -33 25.88 4.55 0 1 34 63.29 6.90 0 -2 1 1895.32 85.48 0 2 2 9999.00 432.71 0 -2 2 9618.95 432.73 0 2 3 67.45 7.06 0 -2 3 53.75 6.89 0 -2 4 2606.88 122.73 0 2 4 2810.38 122.57 0 2 -4 2799.93 122.85 0 2 5 835.68 39.47 0 2 -5 853.86 39.93 0 2 6 334.79 17.78 0 2 -6 336.99 18.10 0 2 -7 87.06 8.41 0 2 7 91.41 7.66 0 2 -8 231.83 14.03 0 2 8 232.35 13.32 0 2 -9 161.11 11.49 0 2 9 177.21 11.10 0 2 -10 123.33 10.12 0 2 10 150.66 9.93 0 2 11 241.63 14.23 0 2 -11 238.85 14.93 0 2 12 1116.56 49.71 0 2 -12 968.13 49.85 0 2 13 747.22 37.94 0 2 -13 826.03 39.18 0 -2 -14 7.90 3.99 0 -2 -15 482.41 23.46 0 2 -15 499.97 23.69 0 -2 -16 17.21 4.67 0 2 -16 10.65 4.95 0 2 -17 269.29 14.80 0 -2 -17 284.03 14.80 0 -2 -18 80.77 7.21 0 2 -18 81.57 7.34 0 -2 -19 808.63 39.09 0 2 -19 857.61 39.20 0 2 -20 60.87 7.27 0 -2 -20 75.50 7.54 0 2 -21 41.89 6.94 0 -2 -21 43.52 7.18 0 2 -22 1149.00 54.90 0 -2 -22 1229.14 55.11 0 -2 -23 813.87 39.79 0 2 -23 852.63 39.65 0 2 -24 468.14 24.59 0 -2 -24 502.33 25.00 0 -2 -25 432.14 22.21 0 2 -25 393.61 21.44 0 2 -26 127.19 10.39 0 -2 -26 139.90 10.96 0 2 -27 322.69 17.70 0 2 -28 1.49 6.11 0 2 28 13.15 9.46 0 2 29 208.28 15.21 0 2 -29 212.85 12.61 0 2 -30 32.77 5.87 0 2 30 29.78 9.08 0 2 -31 99.69 7.59 0 2 31 87.80 9.80 0 2 -32 45.69 5.32 0 2 32 39.49 7.69 0 2 33 234.01 13.67 0 2 -33 230.37 11.81 0 2 34 2.44 4.92 0 -3 0 0.50 6.79 0 -3 1 4.08 6.39 0 -3 2 395.46 21.33 0 3 2 373.06 21.12 0 3 3 167.33 11.86 0 -3 3 150.57 11.64 0 -3 4 483.66 26.55 0 3 4 555.25 27.25 0 -3 5 929.84 45.59 0 3 5 955.31 45.58 0 3 6 24.09 6.98 0 3 7 441.43 24.05 0 3 8 236.76 15.37 0 3 9 5.11 6.16 0 3 -9 4.55 5.57 0 3 -10 99.40 10.53 0 3 10 149.37 10.88 0 3 -11 787.19 39.16 0 3 11 850.93 38.92 0 3 11 719.10 36.09 0 3 -12 85.89 7.21 0 3 12 105.70 9.45 0 3 12 92.15 8.53 0 3 -13 3.42 4.66 0 3 13 12.25 5.98 0 3 13 12.87 6.70 0 3 -14 119.40 8.46 0 3 14 128.56 10.07 0 3 15 17.90 7.22 0 3 -15 21.73 5.38 0 3 -16 21.64 5.55 0 3 16 20.03 7.59 0 3 -17 852.00 41.52 0 3 17 951.10 42.84 0 3 -18 76.26 7.64 0 3 18 94.91 10.08 0 3 19 614.06 30.11 0 3 -19 566.29 28.50 0 3 -20 823.61 39.56 0 3 20 858.99 41.17 0 3 -21 370.99 20.25 0 3 21 410.21 22.56 0 3 22 72.00 11.01 0 3 -22 60.06 7.89 0 3 23 722.14 37.73 0 3 -23 762.31 36.00 0 3 -24 498.41 24.88 0 3 24 471.54 26.91 0 3 -25 653.13 32.08 0 3 25 670.61 34.12 0 3 26 26.62 10.37 0 3 -26 33.83 7.06 0 3 -27 94.43 8.41 0 3 27 91.50 11.51 0 3 28 82.49 10.58 0 3 -28 79.36 7.72 0 3 -29 75.41 7.04 0 3 29 58.55 10.43 0 3 -30 2.61 4.85 0 3 30 -0.72 8.02 0 3 -31 400.35 19.40 0 3 31 403.76 21.40 0 3 32 0.18 6.64 0 3 33 74.33 7.13 0 -4 0 34.62 8.39 0 4 0 41.40 8.08 0 -4 -1 1272.47 58.76 0 -4 1 1312.01 59.01 0 -4 2 14.28 7.58 0 4 2 17.59 6.90 0 -4 -2 0.73 6.53 0 4 3 2058.83 100.44 0 -4 3 2284.67 100.93 0 4 4 15.09 6.93 0 4 4 16.29 8.67 0 -4 4 17.82 7.06 0 4 -5 196.78 13.09 0 4 5 207.46 14.21 0 4 6 54.74 8.89 0 4 -6 51.97 8.42 0 4 -7 129.22 10.36 0 4 7 144.67 11.58 0 4 -8 590.45 28.75 0 4 -9 345.02 17.71 0 4 -10 280.66 15.19 0 4 -11 1054.82 48.73 0 4 -12 132.48 9.36 0 4 -13 180.44 11.26 0 4 14 69.35 9.96 0 4 -14 71.14 7.44 0 4 -15 56.52 6.99 0 4 15 53.20 9.32 0 4 16 648.63 32.61 0 4 -16 631.31 30.92 0 4 -17 42.85 6.96 0 4 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-15 235.01 14.18 5 -1 -15 211.51 18.01 5 -1 -16 222.75 17.39 5 -1 -16 207.24 13.23 5 -1 -17 210.15 16.68 5 -1 -17 191.21 12.79 5 -1 -17 200.37 14.00 5 -1 -18 57.73 7.73 5 -1 -18 50.71 8.80 5 -1 -19 42.13 7.47 5 -1 -19 35.17 8.13 5 -1 -20 446.34 25.79 5 -1 -20 487.16 24.17 5 -1 -20 466.80 24.03 5 -1 -21 41.00 10.66 5 -1 -21 50.18 7.68 5 -1 -21 56.28 7.65 5 -1 -22 66.61 10.27 5 -1 -22 61.81 7.70 5 -1 -22 62.20 7.21 5 -1 -23 29.68 8.71 5 -1 -23 33.58 6.44 5 -1 -23 24.98 5.75 5 -1 -24 117.58 8.55 5 -1 -24 118.93 8.16 5 -1 -25 54.17 5.35 5 2 -24 99.01 8.17 5 2 -23 88.35 8.55 5 2 -23 52.97 5.25 5 2 -22 51.16 8.65 5 2 -22 30.84 5.14 5 2 -21 155.32 10.62 5 2 -21 178.41 15.20 5 2 -20 57.77 10.27 5 2 -20 41.75 6.76 5 2 -20 48.09 11.58 5 2 -19 73.90 11.43 5 2 -19 67.60 8.03 5 2 -19 78.78 13.43 5 2 -18 47.26 11.30 5 2 -18 46.60 12.91 5 2 -17 587.94 32.50 5 2 -17 682.59 35.27 5 2 -16 428.47 24.77 5 2 -15 54.85 11.87 5 2 -14 159.71 15.06 5 2 -12 127.08 16.65 5 2 -11 20.86 11.15 5 2 -10 375.85 22.85 5 2 -9 205.44 16.37 5 2 -8 26.61 11.16 5 2 -7 215.44 16.64 5 2 -6 624.25 32.91 5 2 -5 66.25 12.00 5 2 -4 346.08 21.40 5 2 -3 405.78 23.81 5 2 -2 402.49 23.75 5 2 -1 162.04 14.59 5 2 0 302.40 19.27 5 2 1 124.02 13.05 5 -2 -1 136.56 9.53 5 2 2 276.20 18.56 5 -2 -2 315.29 16.63 5 2 3 281.01 18.82 5 -2 -3 356.22 17.96 5 -2 -4 274.78 16.37 5 -2 -4 280.14 15.28 5 -2 -5 74.83 10.24 5 -2 -5 70.61 8.44 5 -2 -6 540.14 29.19 5 -2 -6 592.33 28.63 5 -2 -7 163.48 13.44 5 -2 -7 161.44 12.04 5 -2 -8 23.16 9.58 5 -2 -8 26.92 8.00 5 -2 -9 223.56 16.71 5 -2 -9 245.96 15.18 5 -2 -10 447.79 25.10 5 -2 -10 447.09 23.71 5 -2 -11 37.61 11.12 5 -2 -11 47.73 8.87 5 -2 -12 102.64 13.19 5 -2 -12 104.80 10.79 5 -2 -13 120.00 13.84 5 -2 -13 132.93 11.39 5 -2 -14 160.10 14.94 5 -2 -14 146.19 12.61 5 -2 -15 57.45 12.19 5 -2 -15 46.87 7.84 5 -2 -16 549.65 29.38 5 -2 -16 529.88 27.09 5 -2 -17 629.78 33.07 5 -2 -17 623.70 30.98 5 -2 -17 637.12 31.57 5 -2 -18 42.67 11.28 5 -2 -18 47.83 7.67 5 -2 -18 53.17 8.76 5 -2 -19 68.14 11.56 5 -2 -19 75.03 9.09 5 -2 -20 79.83 8.80 5 -2 -21 263.66 14.99 5 -2 -22 54.18 6.79 5 -2 -23 84.21 7.25 5 3 -22 5.10 6.43 5 3 -21 25.48 7.54 5 3 -20 29.67 9.05 5 3 -20 28.98 9.97 5 3 -19 140.58 12.56 5 3 -19 148.85 14.30 5 3 -18 396.06 23.05 5 3 -18 439.60 25.16 5 3 -17 115.51 12.85 5 3 -17 155.91 15.32 5 3 -16 87.83 12.19 5 3 -16 87.07 13.88 5 3 -15 194.68 16.41 5 3 -15 268.11 19.53 5 3 -14 6.70 10.23 5 3 -14 35.52 13.78 5 3 -13 33.92 11.17 5 3 -13 54.39 13.92 5 3 -12 246.11 18.23 5 3 -8 71.54 12.47 5 3 -7 62.33 12.39 5 3 -6 423.25 24.83 5 3 -5 33.49 12.01 5 3 -4 98.85 13.92 5 3 -3 96.34 13.88 5 3 -2 894.16 45.37 5 3 -1 385.24 24.25 5 3 0 231.78 18.69 5 3 1 478.08 28.36 5 3 2 761.43 37.41 5 -3 -2 683.85 34.15 5 3 3 55.64 12.39 5 -3 -3 62.26 8.06 5 3 4 78.26 12.38 5 -3 -4 87.23 9.11 5 3 5 31.30 11.04 5 -3 -5 35.94 7.88 5 -3 -6 426.97 22.10 5 -3 -6 448.32 21.69 5 -3 -7 64.02 10.21 5 -3 -7 69.62 9.28 5 -3 -8 78.73 10.94 5 -3 -8 83.33 9.96 5 -3 -9 273.29 18.03 5 -3 -9 273.31 16.94 5 -3 -10 43.28 10.69 5 -3 -10 45.15 9.09 5 -3 -11 117.44 13.12 5 -3 -11 117.33 11.42 5 -3 -12 224.51 17.15 5 -3 -12 230.55 15.26 5 -3 -13 52.19 11.19 5 -3 -13 58.71 9.68 5 -3 -14 10.81 8.56 5 -3 -17 170.29 12.69 5 -3 -18 424.49 22.50 5 4 -20 86.48 7.94 5 4 -19 20.34 7.58 5 4 -19 17.64 8.19 5 4 -18 141.53 11.82 5 4 -18 152.02 12.89 5 4 -17 185.13 13.90 5 4 -17 207.03 15.22 5 4 -16 187.26 14.88 5 4 -16 262.79 16.97 5 4 -15 75.94 10.96 5 4 -15 79.51 12.54 5 4 -14 123.31 12.86 5 4 -14 153.80 15.09 5 4 -13 219.58 16.70 5 4 -13 287.80 19.78 5 4 -12 82.24 11.75 5 4 -11 230.23 16.89 5 4 -10 39.46 12.12 5 4 -6 28.85 12.18 5 4 -5 602.81 33.18 5 4 -4 41.70 13.47 5 4 -3 191.20 17.73 5 4 -2 34.53 14.18 5 4 -1 100.86 15.87 5 4 0 31.58 14.67 5 4 1 116.65 16.78 5 4 2 35.44 15.05 5 4 3 194.04 19.17 5 4 4 42.53 15.12 5 4 5 549.52 31.70 5 4 6 11.49 12.61 5 4 7 45.23 12.13 5 4 8 18.30 10.45 5 5 -17 136.09 9.41 5 5 -17 145.74 9.49 5 5 -16 66.48 7.92 5 5 -16 71.19 8.14 5 5 -15 62.03 8.53 5 5 -15 65.07 8.66 5 5 -14 35.30 8.37 5 5 -14 36.32 8.76 5 5 -13 33.85 8.57 5 5 -13 32.40 9.39 5 5 -12 20.85 9.34 5 5 -12 19.26 8.88 5 5 -11 218.34 15.61 5 5 -11 244.81 16.82 5 5 -10 144.25 13.17 5 5 -9 8.63 10.29 5 5 -8 88.52 11.88 5 5 -4 202.34 17.07 5 5 -3 26.69 12.33 5 5 -2 92.57 14.48 5 5 -1 202.32 18.43 5 5 0 330.49 23.17 5 5 1 112.66 16.55 5 5 2 46.72 15.17 5 5 3 15.92 14.02 5 5 4 176.87 18.23 5 5 5 11.66 13.74 5 5 6 111.57 15.52 5 5 7 15.86 12.56 5 5 8 55.24 12.31 5 5 9 6.78 9.71 5 5 10 77.39 10.61 5 6 -13 36.88 5.50 5 6 -12 51.71 6.58 5 6 -11 0.34 5.04 5 6 -11 -1.63 6.08 5 6 -10 -0.10 5.87 5 6 -10 7.60 6.56 5 6 -9 42.01 7.42 5 6 -9 34.37 7.67 5 6 -8 34.78 7.92 5 6 -7 33.89 8.30 5 6 -6 20.79 8.41 5 6 -2 83.52 11.31 5 6 -1 58.44 10.76 5 6 0 46.58 10.90 5 6 1 91.42 12.20 5 6 2 71.84 11.98 5 6 3 53.71 11.55 5 6 4 52.82 11.51 5 6 5 199.24 15.34 5 6 6 17.11 10.05 5 6 7 37.03 9.83 5 6 8 25.39 8.82 5 6 9 29.90 8.03 5 7 -5 34.78 5.02 5 7 -4 11.30 4.88 5 7 0 28.42 5.91 5 7 1 22.08 5.67 5 7 2 14.65 5.43 5 7 3 8.42 5.20 5 7 4 10.68 5.00 6 0 -3 6.37 7.63 6 0 -3 -3.79 8.41 6 0 -4 566.53 29.58 6 0 -4 609.26 30.84 6 0 -5 8.01 8.69 6 0 -5 0.54 8.85 6 0 -6 24.76 9.37 6 0 -6 15.15 9.48 6 0 -7 490.45 26.95 6 0 -7 521.44 27.87 6 0 -8 123.37 12.83 6 0 -8 114.74 12.35 6 0 -9 1190.12 56.43 6 0 -9 1185.18 57.10 6 0 -10 29.90 10.60 6 0 -10 22.54 9.74 6 0 -11 275.45 17.94 6 0 -11 258.35 17.96 6 0 -12 65.15 11.14 6 0 -12 51.21 10.66 6 0 -13 33.81 9.89 6 0 -13 22.29 9.50 6 0 -14 188.14 14.47 6 0 -14 177.73 14.58 6 0 -14 189.64 12.42 6 0 -15 207.76 14.07 6 0 -15 166.34 13.93 6 0 -15 194.95 12.35 6 0 -16 35.46 8.99 6 0 -16 40.16 7.05 6 0 -17 2.93 7.88 6 0 -17 3.95 5.84 6 0 -18 213.73 13.75 6 0 -20 83.82 6.56 6 0 -21 115.49 8.43 6 0 -21 105.36 7.00 6 0 -22 173.91 9.09 6 1 -21 77.38 6.74 6 1 -21 61.32 5.14 6 1 -20 47.34 6.77 6 1 -20 46.13 5.18 6 1 -19 136.90 10.18 6 1 -17 23.91 8.58 6 1 -16 41.45 8.92 6 1 -16 38.98 9.30 6 1 -15 23.67 8.83 6 1 -15 34.75 9.23 6 1 -14 167.22 13.28 6 1 -14 175.08 14.13 6 1 -13 299.04 18.46 6 1 -13 293.96 18.95 6 1 -12 24.35 10.45 6 1 -12 29.76 10.06 6 1 -11 36.87 10.81 6 1 -11 45.04 10.28 6 1 -10 87.08 11.69 6 1 -10 88.21 11.95 6 1 -9 121.64 13.50 6 1 -9 125.98 13.19 6 1 -8 255.13 17.04 6 1 -8 226.77 17.30 6 1 -7 174.90 14.50 6 1 -7 172.68 15.05 6 1 -6 124.33 13.16 6 1 -6 124.34 13.24 6 1 -5 14.56 9.41 6 1 -4 572.91 29.53 6 1 -3 282.61 17.40 6 1 -2 105.76 10.68 6 1 -1 262.83 15.81 6 -1 -4 545.90 26.44 6 -1 -5 18.65 7.79 6 -1 -5 16.28 5.75 6 -1 -6 103.02 10.47 6 -1 -6 105.06 8.53 6 -1 -7 166.53 12.90 6 -1 -7 167.17 10.92 6 -1 -8 198.89 13.93 6 -1 -8 190.05 11.97 6 -1 -9 133.66 12.33 6 -1 -9 128.46 9.80 6 -1 -10 90.36 11.26 6 -1 -10 77.25 8.09 6 -1 -10 63.41 9.87 6 -1 -11 35.17 9.99 6 -1 -11 34.59 7.31 6 -1 -11 40.72 9.49 6 -1 -12 43.53 10.19 6 -1 -12 39.66 7.42 6 -1 -13 319.93 19.43 6 -1 -13 313.18 17.39 6 -1 -14 191.81 14.75 6 -1 -14 198.93 12.72 6 -1 -15 53.33 10.06 6 -1 -15 51.54 7.44 6 -1 -16 48.56 9.43 6 -1 -16 49.36 7.28 6 -1 -17 31.00 8.60 6 -1 -17 27.54 6.45 6 -1 -18 10.64 7.78 6 -1 -19 133.42 10.27 6 -1 -20 47.06 5.63 6 -1 -21 79.54 5.84 6 2 -20 70.68 6.41 6 2 -20 53.92 4.95 6 2 -19 11.89 6.13 6 2 -18 146.17 10.38 6 2 -17 47.00 8.24 6 2 -17 50.59 9.24 6 2 -16 38.19 9.44 6 2 -15 48.60 9.97 6 2 -14 253.64 16.25 6 2 -14 257.98 17.26 6 2 -13 102.51 11.35 6 2 -13 108.54 12.30 6 2 -12 16.30 9.73 6 2 -12 27.47 10.29 6 2 -11 62.92 10.62 6 2 -11 61.11 10.83 6 2 -10 96.23 12.08 6 2 -10 92.33 12.62 6 2 -9 129.46 12.64 6 2 -9 108.06 13.09 6 2 -8 321.83 19.41 6 2 -8 281.46 19.74 6 2 -7 260.77 17.65 6 2 -6 13.50 10.43 6 2 -5 82.43 11.62 6 2 -4 973.15 47.14 6 2 -3 391.43 22.35 6 2 -2 195.32 14.67 6 2 -1 184.61 13.84 6 2 0 123.68 11.36 6 2 1 120.60 10.79 6 -2 -4 832.93 38.98 6 -2 -5 67.45 7.40 6 -2 -6 22.84 6.21 6 -2 -7 276.43 16.44 6 -2 -7 283.55 15.61 6 -2 -8 307.72 17.96 6 -2 -8 316.06 17.14 6 -2 -9 98.68 10.38 6 -2 -9 95.05 8.81 6 -2 -10 79.45 10.25 6 -2 -10 74.58 8.22 6 -2 -11 66.64 9.96 6 -2 -11 60.39 7.97 6 -2 -12 19.90 9.18 6 -2 -12 26.76 6.98 6 -2 -13 116.43 11.33 6 -2 -13 103.41 9.30 6 -2 -14 264.50 17.05 6 -2 -14 289.71 15.92 6 -2 -15 32.25 8.85 6 -2 -15 37.80 7.11 6 -2 -16 36.55 6.98 6 -2 -17 60.13 7.13 6 3 -18 7.54 5.15 6 3 -18 4.34 6.05 6 3 -17 5.19 6.02 6 3 -17 11.60 6.97 6 3 -16 138.84 10.46 6 3 -16 150.99 12.03 6 3 -15 205.79 13.24 6 3 -12 136.04 11.91 6 3 -11 72.58 10.33 6 3 -11 86.39 11.84 6 3 -10 100.84 11.50 6 3 -10 108.98 12.33 6 3 -9 35.64 10.20 6 3 -9 30.92 10.59 6 3 -8 71.74 11.39 6 3 -7 17.14 10.17 6 3 -6 244.38 17.21 6 3 -5 496.65 27.32 6 3 -4 174.34 15.26 6 3 -3 137.52 14.09 6 3 -2 112.49 13.03 6 3 -1 92.29 12.22 6 3 0 32.24 10.58 6 3 1 77.28 11.12 6 3 2 92.64 10.92 6 3 3 87.47 9.95 6 4 -16 75.75 6.16 6 4 -15 58.31 6.49 6 4 -14 3.59 5.99 6 4 -14 -0.64 6.61 6 4 -13 15.47 6.72 6 4 -13 9.50 6.84 6 4 -12 161.47 12.08 6 4 -11 39.61 8.87 6 4 -10 97.20 10.14 6 4 -10 104.87 11.15 6 4 -9 67.44 9.63 6 4 -8 93.66 10.50 6 4 -7 99.01 11.15 6 4 -6 48.38 10.19 6 4 -5 151.49 13.61 6 4 -4 136.85 13.35 6 4 -3 44.44 11.22 6 4 -2 132.08 13.47 6 4 -1 17.29 10.97 6 4 0 42.40 11.24 6 4 1 16.27 10.53 6 4 2 99.03 11.85 6 4 3 29.72 9.39 6 4 4 82.91 9.78 6 5 -11 17.66 4.98 6 5 -11 14.00 4.70 6 5 -10 77.09 7.22 6 5 -9 27.29 6.38 6 5 -8 6.81 6.16 6 5 -8 14.57 6.23 6 5 -7 68.42 8.07 6 5 -7 73.39 8.23 6 5 -6 35.14 7.39 6 5 -5 19.63 7.60 6 5 -4 55.12 8.70 6 5 -3 164.10 12.34 6 5 -2 45.26 9.17 6 5 -1 33.60 8.95 6 5 0 27.63 8.92 6 5 1 32.22 8.83 6 5 2 40.29 8.72 6 5 3 106.50 9.95 6 5 4 11.12 6.50 7 0 -9 66.91 6.91 7 0 -9 72.06 5.74 7 0 -10 172.55 10.82 7 0 -10 181.74 9.84 7 0 -11 1.27 5.34 7 0 -11 8.01 4.14 7 0 -12 151.81 9.98 7 0 -12 166.57 9.15 7 0 -13 104.07 6.75 7 1 -13 63.92 6.42 7 1 -12 37.11 6.16 7 1 -12 32.92 4.63 7 1 -11 142.45 9.56 7 1 -11 120.56 7.81 7 1 -10 9.13 6.33 7 1 -10 9.96 4.13 7 1 -10 9.01 5.89 7 1 -9 29.42 6.96 7 1 -9 31.21 6.91 7 1 -8 98.62 8.68 7 1 -8 100.05 8.86 7 1 -7 269.64 14.91 7 1 -7 271.75 15.48 7 2 -11 26.03 5.91 7 2 -11 30.90 5.73 7 2 -10 238.52 13.15 7 2 -10 211.55 13.08 7 2 -9 100.90 8.70 7 2 -9 88.33 8.53 7 2 -8 61.33 7.79 7 2 -8 58.75 7.79 7 2 -7 9.20 6.79 7 2 -7 8.94 6.86 7 2 -6 315.66 17.22 7 2 -6 329.63 18.14 7 2 -5 55.24 7.46 7 2 -5 60.60 8.46 7 2 -4 29.81 7.65 7 2 -3 41.61 8.23 7 2 -2 34.31 7.77 7 2 -1 39.17 7.83 7 3 -8 86.72 7.58 7 3 -7 3.01 5.76 7 3 -6 26.34 6.61 7 3 -5 10.33 6.25 7 3 -4 245.68 14.92 7 3 -3 21.22 7.21 7 3 -2 42.61 8.17 7 3 -1 56.06 8.30 7 3 0 34.61 7.95 7 3 1 49.14 7.49 7 3 2 26.92 6.45 0 0 0 0.00 0.00 TITL pte2 in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 6.170294 7.585361 28.631006 90.0000 90.0000 90.0000 ZERR 6.00 0.000327 0.000454 0.001472 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 49007 _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 2.060 _oxdiff_exptl_absorpt_empirical_full_min 0.520 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 S01 S 0.2234(3) 0.09657(19) 0.40571(5) 0.0303(4) Uani 1 1 d . . . . . S02 S 0.6748(2) 0.2896(2) 0.38926(5) 0.0335(4) Uani 1 1 d . . . . . N003 N 0.4481(9) 0.3202(7) 0.21389(17) 0.0337(12) Uani 1 1 d . . . . . H003 H 0.558362 0.372841 0.201925 0.040 Uiso 1 1 calc R . . . . C004 C 0.1584(10) 0.1362(8) 0.3113(2) 0.0276(12) Uani 1 1 d . . . . . H004 H 0.025868 0.080538 0.315950 0.033 Uiso 1 1 calc R . . . . C005 C 0.2211(11) 0.1917(8) 0.26633(19) 0.0293(13) Uani 1 1 d . . . . . C006 C 0.4016(12) 0.5766(9) 0.4923(2) 0.0358(15) Uani 1 1 d . . . . . H006 H 0.442415 0.670352 0.511328 0.043 Uiso 1 1 calc R . . . . C007 C 0.4255(10) 0.2728(8) 0.2605(2) 0.0298(13) Uani 1 1 d . . . . . C008 C 0.2647(11) 0.2691(8) 0.1900(2) 0.0314(13) Uani 1 1 d . . . . . C009 C 0.4881(11) 0.3734(8) 0.4302(2) 0.0303(13) Uani 1 1 d . . . . . C00A C -0.0791(11) 0.1256(9) 0.2046(2) 0.0310(13) Uani 1 1 d . . . . . H00A H -0.178930 0.074580 0.224777 0.037 Uiso 1 1 calc R . . . . C00B C 0.1458(12) 0.3522(9) 0.47145(19) 0.0323(14) Uani 1 1 d . . . . . H00B H 0.011896 0.298293 0.475658 0.039 Uiso 1 1 calc R . . . . C00C C 0.4991(11) 0.2501(8) 0.3416(2) 0.0302(13) Uani 1 1 d . . . . . C00D C 0.1186(11) 0.1887(8) 0.2210(2) 0.0293(13) Uani 1 1 d . . . . . C00E C 0.2858(10) 0.2892(8) 0.43722(18) 0.0271(12) Uani 1 1 d . . . . . C00F C 0.2028(11) 0.4940(8) 0.49939(19) 0.0339(14) Uani 1 1 d . . . . . H00F H 0.109272 0.533590 0.522601 0.041 Uiso 1 1 calc R . . . . C00G C 0.2984(10) 0.1660(7) 0.3488(2) 0.0277(12) Uani 1 1 d . . . . . C00H C 0.0210(12) 0.2191(9) 0.1269(2) 0.0347(14) Uani 1 1 d . . . . . H00H H -0.015423 0.227422 0.095423 0.042 Uiso 1 1 calc R . . . . C00I C 0.5660(10) 0.3059(8) 0.29752(19) 0.0310(13) Uani 1 1 d . . . . . H00I H 0.698023 0.362599 0.293057 0.037 Uiso 1 1 calc R . . . . C00J C 0.5389(11) 0.5201(9) 0.4572(2) 0.0346(14) Uani 1 1 d . . . . . H00J H 0.666953 0.581116 0.451478 0.042 Uiso 1 1 calc R . . . . C00K C -0.1228(12) 0.1406(9) 0.1577(2) 0.0359(15) Uani 1 1 d . . . . . H00K H -0.253192 0.096668 0.146259 0.043 Uiso 1 1 calc R . . . . C00L C 0.2195(11) 0.2857(8) 0.1421(2) 0.0351(14) Uani 1 1 d . . . . . H00L H 0.316888 0.338461 0.121628 0.042 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 S01 0.0256(8) 0.0357(7) 0.0295(7) 0.0002(5) 0.0008(5) -0.0032(6) S02 0.0217(8) 0.0426(8) 0.0363(8) -0.0036(6) 0.0020(6) -0.0019(7) N003 0.025(3) 0.042(3) 0.034(3) 0.002(2) 0.007(2) -0.002(2) C004 0.022(3) 0.030(3) 0.031(3) -0.003(2) 0.004(2) 0.004(2) C005 0.026(3) 0.031(3) 0.031(3) -0.001(2) 0.001(2) 0.004(3) C006 0.042(4) 0.033(3) 0.032(3) -0.003(2) -0.001(3) 0.000(3) C007 0.025(3) 0.029(3) 0.036(3) 0.001(2) 0.005(2) 0.000(3) C008 0.026(3) 0.033(3) 0.035(3) -0.002(2) -0.002(2) 0.005(3) C009 0.029(3) 0.032(3) 0.029(3) 0.003(2) -0.003(2) -0.003(3) C00A 0.022(3) 0.035(3) 0.036(3) -0.003(2) 0.003(2) 0.001(3) C00B 0.030(4) 0.039(3) 0.028(3) 0.004(2) -0.001(2) 0.004(3) C00C 0.025(3) 0.031(3) 0.035(3) -0.006(2) 0.004(2) -0.001(2) C00D 0.028(3) 0.028(3) 0.031(3) -0.002(2) 0.005(2) 0.005(3) C00E 0.021(3) 0.035(3) 0.025(3) 0.004(2) -0.001(2) -0.002(3) C00F 0.034(4) 0.042(3) 0.026(3) -0.002(2) 0.003(2) 0.006(3) C00G 0.022(3) 0.029(3) 0.032(3) -0.006(2) 0.000(2) 0.002(2) C00H 0.039(4) 0.037(3) 0.029(3) -0.001(2) -0.003(3) 0.006(3) C00I 0.024(3) 0.034(3) 0.035(3) -0.001(2) 0.002(2) 0.003(3) C00J 0.029(3) 0.041(3) 0.034(3) 0.002(3) 0.001(3) -0.002(3) C00K 0.041(4) 0.030(3) 0.037(3) -0.003(2) -0.004(3) 0.006(3) C00L 0.036(4) 0.036(3) 0.033(3) 0.000(3) 0.007(3) 0.004(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' 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 C00E S01 C00G 99.6(3) . . ? C009 S02 C00C 100.0(3) . . ? C008 N003 C007 108.8(5) . . ? C00G C004 C005 119.0(6) . . ? C004 C005 C007 118.8(5) . . ? C004 C005 C00D 134.1(6) . . ? C007 C005 C00D 107.0(5) . . ? C00J C006 C00F 120.4(6) . . ? N003 C007 C005 108.4(5) . . ? N003 C007 C00I 128.4(6) . . ? C00I C007 C005 123.0(5) . . ? N003 C008 C00D 109.6(5) . . ? N003 C008 C00L 128.5(6) . . ? C00L C008 C00D 121.9(6) . . ? C00E C009 S02 120.5(5) . . ? C00J C009 S02 120.7(5) . . ? C00J C009 C00E 118.7(6) . . ? C00K C00A C00D 118.3(6) . . ? C00F C00B C00E 121.1(6) . . ? C00G C00C S02 120.1(5) . . ? C00I C00C S02 117.8(5) . . ? C00I C00C C00G 122.1(6) . . ? C008 C00D C005 106.3(6) . . ? C00A C00D C005 133.9(6) . . ? C00A C00D C008 119.8(6) . . ? C009 C00E S01 119.6(5) . . ? C00B C00E S01 120.7(5) . . ? C00B C00E C009 119.5(6) . . ? C00B C00F C006 119.3(6) . . ? C004 C00G S01 119.8(5) . . ? C004 C00G C00C 120.3(5) . . ? C00C C00G S01 119.9(5) . . ? C00K C00H C00L 121.3(6) . . ? C007 C00I C00C 116.7(6) . . ? C006 C00J C009 120.9(7) . . ? C00A C00K C00H 122.1(7) . . ? C00H C00L C008 116.6(6) . . ? 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 S01 C00E 1.760(6) . ? S01 C00G 1.773(6) . ? S02 C009 1.762(7) . ? S02 C00C 1.768(6) . ? N003 C007 1.390(8) . ? N003 C008 1.378(8) . ? C004 C005 1.409(8) . ? C004 C00G 1.396(8) . ? C005 C007 1.413(9) . ? C005 C00D 1.443(8) . ? C006 C00F 1.392(10) . ? C006 C00J 1.384(9) . ? C007 C00I 1.392(8) . ? C008 C00D 1.405(9) . ? C008 C00L 1.405(8) . ? C009 C00E 1.417(9) . ? C009 C00J 1.390(9) . ? C00A C00D 1.392(9) . ? C00A C00K 1.374(9) . ? C00B C00E 1.391(8) . ? C00B C00F 1.386(9) . ? C00C C00G 1.409(9) . ? C00C C00I 1.393(8) . ? C00H C00K 1.386(10) . ? C00H C00L 1.395(10) . ?