#------------------------------------------------------------------------------ #$Date: 2026-06-01 23:15:06 +0100 (Mon, 01 Jun 2026) $ #$Revision: 306154 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577325.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_1577325 loop_ _publ_author_name 'Liu, Qiang' 'Yan, Chenxu' 'Li, Xie' 'Huang, Haiyang' 'Fan, Zheyu' 'Zhang, Jizhan' 'Zhang, Weiwei' 'Shi, Ping' 'Zhao, Yuzheng' 'Guo, Zhiqian' 'Zhu, Weihong' _publ_section_title ; Hydroxyl-radical-specific cascade photogeneration for oxygen-chain photocatalytic therapy ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC03309A _journal_year 2026 _chemical_formula_moiety 'C28 H24 N4 S' _chemical_formula_sum 'C28 H24 N4 S' _chemical_formula_weight 448.57 _chemical_name_systematic LQM-FN _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-04-27 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2025-08-22 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.700(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 29.462(2) _cell_length_b 6.4244(5) _cell_length_c 24.987(2) _cell_measurement_reflns_used 1437 _cell_measurement_temperature 298.00 _cell_measurement_theta_max 68.306 _cell_measurement_theta_min 3.698 _cell_volume 4530.0(6) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 298.00 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device_type 'Bruker SMART CCD 6000' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1140 _diffrn_reflns_av_unetI/netI 0.0787 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 22517 _diffrn_reflns_point_group_measured_fraction_full 0.960 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 65.082 _diffrn_reflns_theta_max 65.082 _diffrn_reflns_theta_min 3.132 _diffrn_source_current 1.2 _diffrn_source_power 0.06 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.447 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.4399 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1850 before and 0.1145 after correction. The Ratio of minimum to maximum transmission is 0.5841. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light black' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.315 _exptl_crystal_description needle _exptl_crystal_F_000 1888 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.314 _refine_diff_density_min -0.611 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 301 _refine_ls_number_reflns 3721 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.1085 _refine_ls_R_factor_gt 0.0804 _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^)+(0.1451P)^2^+0.7989P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2039 _refine_ls_wR_factor_ref 0.2304 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2580 _reflns_number_total 3721 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc03309a2.cif _cod_data_source_block lqm_fn_0m _cod_database_code 1577325 _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. ; _shelx_estimated_absorpt_t_max 0.931 _shelx_estimated_absorpt_t_min 0.845 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00E(H00A,H00D) 2.b Aromatic/amide H refined with riding coordinates: C008(H008), C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T) 2.c Idealised Me refined as rotating group: C00U(H00E,H00G,H00H), C00W(H00I,H00J,H00R), C00X(H00S,H00U,H00V) ; _shelx_res_file ; TITL lqm_fn_0m_a.res in C2/c lqm_fn_0m.res created by SHELXL-2018/3 at 16:31:11 on 27-Apr-2023 REM Old TITL LQM_FN_0m in C2/c REM SHELXT solution in C2/c: R1 0.165, Rweak 0.013, Alpha 0.037 REM 0.283 for 366 systematic absences, Orientation as input REM Formula found by SHELXT: C29 N3 S CELL 1.54178 29.462 6.4244 24.987 90 106.7 90 ZERR 8 0.0022 0.0005 0.0021 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N S UNIT 224 192 32 8 L.S. 10 PLAN 5 SIZE 0.05 0.06 0.12 TEMP 24.85 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H REM REM REM WGHT 0.145100 0.798900 FVAR 0.21068 S001 4 0.308070 0.133950 0.698529 11.00000 0.06215 0.04016 = 0.04861 0.00075 0.01762 -0.00858 N002 3 0.429652 0.664377 0.835195 11.00000 0.04909 0.03753 = 0.03445 -0.00157 0.01758 0.00035 C003 1 0.445634 0.834689 0.870074 11.00000 0.04332 0.04147 = 0.03274 -0.00149 0.01170 0.00621 C004 1 0.396952 0.527648 0.844076 11.00000 0.04302 0.03887 = 0.04128 0.00502 0.01240 0.00448 N005 3 0.167333 -0.223536 0.453425 11.00000 0.06960 0.05733 = 0.05487 -0.00806 0.01268 -0.00203 C006 1 0.428296 0.858883 0.917731 11.00000 0.05273 0.04941 = 0.03263 -0.00290 0.01393 0.00095 C007 1 0.246948 -0.125805 0.621662 11.00000 0.04894 0.04096 = 0.05359 -0.00132 0.02101 0.00306 C008 1 0.375472 0.376062 0.801366 11.00000 0.05368 0.04339 = 0.04384 -0.00091 0.01697 -0.00278 AFIX 43 H008 2 0.375932 0.404183 0.765015 11.00000 -1.20000 AFIX 0 C009 1 0.354946 0.197964 0.810379 11.00000 0.04766 0.04055 = 0.04964 -0.00052 0.01543 0.00347 AFIX 43 H009 2 0.359099 0.159342 0.847348 11.00000 -1.20000 AFIX 0 N00A 3 0.564461 1.254001 0.806937 11.00000 0.11034 0.05382 = 0.07222 -0.00741 0.05212 -0.01049 C00B 1 0.473632 1.176271 0.941089 11.00000 0.06176 0.04754 = 0.04267 -0.00950 0.01681 -0.00151 AFIX 43 H00B 2 0.482366 1.292066 0.964089 11.00000 -1.20000 AFIX 0 C00C 1 0.199221 -0.349118 0.548581 11.00000 0.05972 0.04081 = 0.05952 -0.00846 0.01991 -0.00744 AFIX 43 H00C 2 0.185513 -0.478985 0.538396 11.00000 -1.20000 AFIX 0 C00D 1 0.327108 0.061860 0.767813 11.00000 0.04675 0.04023 = 0.04456 0.00022 0.01591 0.00339 C00E 1 0.448493 0.631050 0.787087 11.00000 0.05381 0.04488 = 0.04056 -0.00651 0.02326 -0.00007 AFIX 23 H00A 2 0.445650 0.484799 0.777027 11.00000 -1.20000 H00D 2 0.481894 0.666663 0.797939 11.00000 -1.20000 AFIX 0 C00F 1 0.226097 -0.315936 0.603106 11.00000 0.06394 0.03808 = 0.05612 -0.00312 0.02319 -0.00293 AFIX 43 H00F 2 0.230369 -0.425581 0.628371 11.00000 -1.20000 AFIX 0 C00G 1 0.547490 1.272710 0.842665 11.00000 0.06686 0.03474 = 0.05177 -0.00297 0.01534 -0.00440 C00H 1 0.526447 1.294512 0.886537 11.00000 0.05521 0.04333 = 0.04437 -0.00628 0.01837 -0.00195 C00I 1 0.274890 -0.093091 0.679212 11.00000 0.04883 0.03601 = 0.05707 -0.00157 0.02217 -0.00112 C00J 1 0.492627 1.149457 0.894913 11.00000 0.05290 0.04304 = 0.04180 -0.00064 0.01503 0.00450 C00K 1 0.476967 0.979259 0.859579 11.00000 0.05105 0.04308 = 0.03731 -0.00258 0.01802 0.00052 AFIX 43 H00K 2 0.487797 0.962624 0.828357 11.00000 -1.20000 AFIX 0 C00L 1 0.238612 0.032867 0.581619 11.00000 0.05932 0.04079 = 0.05934 -0.00354 0.01869 -0.00370 AFIX 43 H00L 2 0.251394 0.163904 0.592417 11.00000 -1.20000 AFIX 0 C00M 1 0.382243 0.546216 0.892121 11.00000 0.05990 0.04727 = 0.04489 0.00282 0.02061 -0.00396 AFIX 43 H00M 2 0.361573 0.448677 0.899658 11.00000 -1.20000 AFIX 0 C00N 1 0.309541 -0.131264 0.775556 11.00000 0.05063 0.03687 = 0.05132 0.00317 0.01669 -0.00040 AFIX 43 H00N 2 0.315960 -0.197638 0.810004 11.00000 -1.20000 AFIX 0 C00O 1 0.280731 -0.216471 0.725232 11.00000 0.05630 0.03416 = 0.06713 0.00364 0.02301 -0.00293 AFIX 43 H00O 2 0.266737 -0.347013 0.723493 11.00000 -1.20000 AFIX 0 C00P 1 0.398337 0.709023 0.928392 11.00000 0.06332 0.05617 = 0.04386 0.00334 0.02391 0.00255 AFIX 43 H00P 2 0.388868 0.718472 0.960751 11.00000 -1.20000 AFIX 0 C00Q 1 0.443146 1.035820 0.951855 11.00000 0.06146 0.06044 = 0.03954 -0.00758 0.01996 -0.00195 AFIX 43 H00Q 2 0.431692 1.056293 0.982474 11.00000 -1.20000 AFIX 0 C00R 1 0.192134 -0.190714 0.508122 11.00000 0.04544 0.04945 = 0.05767 -0.01286 0.01834 0.00122 N00S 3 0.553695 1.607626 0.951273 11.00000 0.10323 0.06832 = 0.08142 -0.02774 0.04821 -0.02509 C00T 1 0.212206 0.003144 0.526735 11.00000 0.06186 0.04738 = 0.05653 0.00288 0.01579 0.00019 AFIX 43 H00T 2 0.207695 0.113775 0.501749 11.00000 -1.20000 AFIX 0 C00U 1 0.422954 0.759210 0.736705 11.00000 0.07089 0.05500 = 0.04104 0.00383 0.02519 0.00241 AFIX 137 H00E 2 0.435924 0.729635 0.706406 11.00000 -1.50000 H00G 2 0.426873 0.904459 0.745899 11.00000 -1.50000 H00H 2 0.389843 0.724939 0.725811 11.00000 -1.50000 AFIX 0 C00V 1 0.541246 1.466827 0.922255 11.00000 0.06679 0.04791 = 0.05324 -0.00671 0.02554 -0.00873 C00W 1 0.144329 -0.419999 0.434820 11.00000 0.07623 0.06974 = 0.07090 -0.01990 0.01914 -0.00759 AFIX 137 H00I 2 0.167533 -0.529271 0.442483 11.00000 -1.50000 H00J 2 0.128981 -0.413829 0.395368 11.00000 -1.50000 H00R 2 0.121190 -0.447439 0.454244 11.00000 -1.50000 AFIX 0 C00X 1 0.159015 -0.053557 0.413370 11.00000 0.08164 0.07686 = 0.05625 0.00135 0.01604 0.00095 AFIX 137 H00S 2 0.140854 0.053198 0.424595 11.00000 -1.50000 H00U 2 0.141867 -0.104480 0.377070 11.00000 -1.50000 H00V 2 0.188832 0.002859 0.411993 11.00000 -1.50000 AFIX 0 HKLF 4 REM lqm_fn_0m_a.res in C2/c REM wR2 = 0.2304, GooF = S = 1.057, Restrained GooF = 1.057 for all data REM R1 = 0.0804 for 2580 Fo > 4sig(Fo) and 0.1085 for all 3721 data REM 301 parameters refined using 0 restraints END WGHT 0.1447 0.8860 REM Highest difference peak 0.314, deepest hole -0.611, 1-sigma level 0.085 Q1 1 0.2648 -0.6281 0.6482 11.00000 0.05 0.31 Q2 1 0.2008 -0.5263 0.5337 11.00000 0.05 0.31 Q3 1 0.4090 0.8437 0.8418 11.00000 0.05 0.30 Q4 1 0.2575 -0.6689 0.6553 11.00000 0.05 0.30 Q5 1 0.4049 0.1070 0.8385 11.00000 0.05 0.29 ; _shelx_res_checksum 88914 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 S001 S 0.30807(4) 0.13395(14) 0.69853(4) 0.0500(4) Uani 1 1 d . . . . . N00A N 0.56446(16) 1.2540(6) 0.80694(19) 0.0734(12) Uani 1 1 d . . . . . N00S N 0.55370(16) 1.6076(7) 0.95127(19) 0.0798(13) Uani 1 1 d . . . . . N002 N 0.42965(10) 0.6644(4) 0.83519(12) 0.0392(7) Uani 1 1 d . . . . . N005 N 0.16733(13) -0.2235(6) 0.45343(16) 0.0617(10) Uani 1 1 d . . . . . C00B C 0.47363(14) 1.1763(6) 0.94109(17) 0.0503(10) Uani 1 1 d . . . . . H00B H 0.482366 1.292066 0.964089 0.060 Uiso 1 1 calc R U . . . C00C C 0.19922(14) -0.3491(6) 0.54858(19) 0.0528(10) Uani 1 1 d . . . . . H00C H 0.185513 -0.478985 0.538396 0.063 Uiso 1 1 calc R U . . . C00D C 0.32711(13) 0.0619(6) 0.76781(16) 0.0433(9) Uani 1 1 d . . . . . C00E C 0.44849(13) 0.6310(6) 0.78709(16) 0.0444(9) Uani 1 1 d . . . . . H00A H 0.445650 0.484799 0.777027 0.053 Uiso 1 1 calc R U . . . H00D H 0.481894 0.666663 0.797939 0.053 Uiso 1 1 calc R U . . . C00F C 0.22610(15) -0.3159(6) 0.60311(19) 0.0515(10) Uani 1 1 d . . . . . H00F H 0.230369 -0.425581 0.628371 0.062 Uiso 1 1 calc R U . . . C00G C 0.54749(15) 1.2727(6) 0.84266(18) 0.0515(10) Uani 1 1 d . . . . . C00H C 0.52645(14) 1.2945(6) 0.88654(17) 0.0468(9) Uani 1 1 d . . . . . C00I C 0.27489(13) -0.0931(5) 0.67921(18) 0.0458(9) Uani 1 1 d . . . . . C00J C 0.49263(13) 1.1495(6) 0.89491(16) 0.0456(9) Uani 1 1 d . . . . . C00K C 0.47697(13) 0.9793(5) 0.85958(16) 0.0427(9) Uani 1 1 d . . . . . H00K H 0.487797 0.962624 0.828357 0.051 Uiso 1 1 calc R U . . . C00L C 0.23861(14) 0.0329(6) 0.58162(19) 0.0528(10) Uani 1 1 d . . . . . H00L H 0.251394 0.163904 0.592417 0.063 Uiso 1 1 calc R U . . . C00M C 0.38224(14) 0.5462(6) 0.89212(17) 0.0495(10) Uani 1 1 d . . . . . H00M H 0.361573 0.448677 0.899658 0.059 Uiso 1 1 calc R U . . . C00N C 0.30954(13) -0.1313(5) 0.77556(18) 0.0458(9) Uani 1 1 d . . . . . H00N H 0.315960 -0.197638 0.810004 0.055 Uiso 1 1 calc R U . . . C00O C 0.28073(14) -0.2165(6) 0.72523(19) 0.0514(10) Uani 1 1 d . . . . . H00O H 0.266737 -0.347013 0.723493 0.062 Uiso 1 1 calc R U . . . C00P C 0.39834(15) 0.7090(6) 0.92839(18) 0.0527(10) Uani 1 1 d . . . . . H00P H 0.388868 0.718472 0.960751 0.063 Uiso 1 1 calc R U . . . C00Q C 0.44315(14) 1.0358(6) 0.95186(17) 0.0527(10) Uani 1 1 d . . . . . H00Q H 0.431692 1.056293 0.982474 0.063 Uiso 1 1 calc R U . . . C00R C 0.19213(13) -0.1907(6) 0.50812(18) 0.0501(10) Uani 1 1 d . . . . . C00T C 0.21221(15) 0.0031(6) 0.52673(19) 0.0555(11) Uani 1 1 d . . . . . H00T H 0.207695 0.113775 0.501749 0.067 Uiso 1 1 calc R U . . . C00U C 0.42295(15) 0.7592(6) 0.73671(17) 0.0537(10) Uani 1 1 d . . . . . H00E H 0.435924 0.729635 0.706406 0.081 Uiso 1 1 calc R U . . . H00G H 0.426873 0.904459 0.745899 0.081 Uiso 1 1 calc R U . . . H00H H 0.389843 0.724939 0.725811 0.081 Uiso 1 1 calc R U . . . C00V C 0.54125(15) 1.4668(6) 0.92225(19) 0.0543(10) Uani 1 1 d . . . . . C00W C 0.14433(18) -0.4200(8) 0.4348(2) 0.0727(13) Uani 1 1 d . . . . . H00I H 0.167533 -0.529271 0.442483 0.109 Uiso 1 1 calc R U . . . H00J H 0.128981 -0.413829 0.395368 0.109 Uiso 1 1 calc R U . . . H00R H 0.121190 -0.447439 0.454244 0.109 Uiso 1 1 calc R U . . . C00X C 0.15902(18) -0.0536(8) 0.4134(2) 0.0724(13) Uani 1 1 d . . . . . H00S H 0.140854 0.053198 0.424595 0.109 Uiso 1 1 calc R U . . . H00U H 0.141867 -0.104480 0.377070 0.109 Uiso 1 1 calc R U . . . H00V H 0.188832 0.002859 0.411993 0.109 Uiso 1 1 calc R U . . . C003 C 0.44563(12) 0.8347(5) 0.87007(15) 0.0390(8) Uani 1 1 d . . . . . C004 C 0.39695(12) 0.5276(5) 0.84408(16) 0.0410(9) Uani 1 1 d . . . . . C006 C 0.42830(13) 0.8589(6) 0.91773(16) 0.0446(9) Uani 1 1 d . . . . . C007 C 0.24695(13) -0.1258(6) 0.62166(18) 0.0465(9) Uani 1 1 d . . . . . C008 C 0.37547(13) 0.3761(6) 0.80137(17) 0.0464(9) Uani 1 1 d . . . . . H008 H 0.375932 0.404183 0.765015 0.056 Uiso 1 1 calc R U . . . C009 C 0.35495(13) 0.1980(5) 0.81038(17) 0.0456(9) Uani 1 1 d . . . . . H009 H 0.359099 0.159342 0.847348 0.055 Uiso 1 1 calc R U . . . 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 S001 0.0622(6) 0.0402(6) 0.0486(6) 0.0007(4) 0.0176(5) -0.0086(4) N00A 0.110(3) 0.054(2) 0.072(3) -0.007(2) 0.052(3) -0.010(2) N00S 0.103(3) 0.068(3) 0.081(3) -0.028(2) 0.048(3) -0.025(2) N002 0.0491(17) 0.0375(16) 0.0344(17) -0.0016(13) 0.0176(14) 0.0003(13) N005 0.070(2) 0.057(2) 0.055(2) -0.0081(19) 0.0127(19) -0.0020(18) C00B 0.062(2) 0.048(2) 0.043(2) -0.0095(18) 0.0168(19) -0.0015(18) C00C 0.060(2) 0.041(2) 0.060(3) -0.008(2) 0.020(2) -0.0074(18) C00D 0.0468(19) 0.0402(19) 0.045(2) 0.0002(18) 0.0159(17) 0.0034(16) C00E 0.054(2) 0.045(2) 0.041(2) -0.0065(17) 0.0233(18) -0.0001(17) C00F 0.064(2) 0.038(2) 0.056(3) -0.0031(19) 0.023(2) -0.0029(18) C00G 0.067(3) 0.035(2) 0.052(3) -0.0030(19) 0.015(2) -0.0044(18) C00H 0.055(2) 0.043(2) 0.044(2) -0.0063(18) 0.0184(19) -0.0019(17) C00I 0.049(2) 0.0360(19) 0.057(3) -0.0016(18) 0.0222(19) -0.0011(16) C00J 0.053(2) 0.043(2) 0.042(2) -0.0006(18) 0.0150(18) 0.0045(17) C00K 0.051(2) 0.043(2) 0.037(2) -0.0026(17) 0.0180(17) 0.0005(16) C00L 0.059(2) 0.041(2) 0.059(3) -0.004(2) 0.019(2) -0.0037(18) C00M 0.060(2) 0.047(2) 0.045(2) 0.0028(19) 0.0206(19) -0.0040(18) C00N 0.051(2) 0.0369(19) 0.051(2) 0.0032(18) 0.0167(19) -0.0004(16) C00O 0.056(2) 0.0342(19) 0.067(3) 0.004(2) 0.023(2) -0.0029(17) C00P 0.063(2) 0.056(2) 0.044(2) 0.003(2) 0.024(2) 0.0025(19) C00Q 0.061(2) 0.060(2) 0.040(2) -0.008(2) 0.0200(19) -0.002(2) C00R 0.045(2) 0.049(2) 0.058(3) -0.013(2) 0.018(2) 0.0012(17) C00T 0.062(2) 0.047(2) 0.057(3) 0.003(2) 0.016(2) 0.0002(19) C00U 0.071(3) 0.055(2) 0.041(2) 0.004(2) 0.025(2) 0.002(2) C00V 0.067(3) 0.048(2) 0.053(3) -0.007(2) 0.026(2) -0.009(2) C00W 0.076(3) 0.070(3) 0.071(3) -0.020(3) 0.019(3) -0.008(2) C00X 0.082(3) 0.077(3) 0.056(3) 0.001(3) 0.016(3) 0.001(3) C003 0.0433(19) 0.0415(19) 0.0327(19) -0.0015(16) 0.0117(16) 0.0062(15) C004 0.0430(19) 0.0389(19) 0.041(2) 0.0050(17) 0.0124(17) 0.0045(15) C006 0.053(2) 0.049(2) 0.033(2) -0.0029(17) 0.0139(17) 0.0010(17) C007 0.049(2) 0.041(2) 0.054(2) -0.0013(19) 0.0210(19) 0.0031(16) C008 0.054(2) 0.043(2) 0.044(2) -0.0009(18) 0.0170(18) -0.0028(17) C009 0.048(2) 0.041(2) 0.050(2) -0.0005(18) 0.0154(18) 0.0035(16) 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 C00D S001 C00I 92.75(19) . . ? C003 N002 C00E 119.0(3) . . ? C004 N002 C00E 119.1(3) . . ? C004 N002 C003 122.0(3) . . ? C00R N005 C00W 121.5(4) . . ? C00R N005 C00X 120.5(4) . . ? C00W N005 C00X 117.6(4) . . ? C00J C00B H00B 119.5 . . ? C00Q C00B H00B 119.5 . . ? C00Q C00B C00J 121.1(4) . . ? C00F C00C H00C 119.3 . . ? C00F C00C C00R 121.4(4) . . ? C00R C00C H00C 119.3 . . ? C00N C00D S001 110.8(3) . . ? C00N C00D C009 126.9(4) . . ? C009 C00D S001 122.1(3) . . ? N002 C00E H00A 109.1 . . ? N002 C00E H00D 109.1 . . ? N002 C00E C00U 112.7(3) . . ? H00A C00E H00D 107.8 . . ? C00U C00E H00A 109.1 . . ? C00U C00E H00D 109.1 . . ? C00C C00F H00F 118.7 . . ? C00C C00F C007 122.6(4) . . ? C007 C00F H00F 118.7 . . ? N00A C00G C00H 179.6(5) . . ? C00G C00H C00J 122.1(3) . . ? C00V C00H C00G 116.4(3) . . ? C00V C00H C00J 121.6(4) . . ? C00O C00I S001 109.1(3) . . ? C00O C00I C007 130.4(4) . . ? C007 C00I S001 120.5(3) . . ? C00H C00J C00B 119.5(3) . . ? C00K C00J C00B 118.0(3) . . ? C00K C00J C00H 122.5(4) . . ? C00J C00K H00K 119.3 . . ? C003 C00K C00J 121.4(3) . . ? C003 C00K H00K 119.3 . . ? C00T C00L H00L 118.6 . . ? C00T C00L C007 122.8(4) . . ? C007 C00L H00L 118.6 . . ? C00P C00M H00M 120.0 . . ? C00P C00M C004 119.9(4) . . ? C004 C00M H00M 120.0 . . ? C00D C00N H00N 123.9 . . ? C00D C00N C00O 112.2(4) . . ? C00O C00N H00N 123.9 . . ? C00I C00O C00N 115.0(3) . . ? C00I C00O H00O 122.5 . . ? C00N C00O H00O 122.5 . . ? C00M C00P H00P 119.3 . . ? C00M C00P C006 121.4(4) . . ? C006 C00P H00P 119.3 . . ? C00B C00Q H00Q 119.2 . . ? C00B C00Q C006 121.6(4) . . ? C006 C00Q H00Q 119.2 . . ? N005 C00R C00C 122.2(4) . . ? N005 C00R C00T 121.5(4) . . ? C00T C00R C00C 116.3(4) . . ? C00L C00T C00R 121.1(4) . . ? C00L C00T H00T 119.5 . . ? C00R C00T H00T 119.5 . . ? C00E C00U H00E 109.5 . . ? C00E C00U H00G 109.5 . . ? C00E C00U H00H 109.5 . . ? H00E C00U H00G 109.5 . . ? H00E C00U H00H 109.5 . . ? H00G C00U H00H 109.5 . . ? N00S C00V C00H 179.4(5) . . ? N005 C00W H00I 109.5 . . ? N005 C00W H00J 109.5 . . ? N005 C00W H00R 109.5 . . ? H00I C00W H00J 109.5 . . ? H00I C00W H00R 109.5 . . ? H00J C00W H00R 109.5 . . ? N005 C00X H00S 109.5 . . ? N005 C00X H00U 109.5 . . ? N005 C00X H00V 109.5 . . ? H00S C00X H00U 109.5 . . ? H00S C00X H00V 109.5 . . ? H00U C00X H00V 109.5 . . ? N002 C003 C006 117.9(3) . . ? C00K C003 N002 122.1(3) . . ? C00K C003 C006 120.0(3) . . ? N002 C004 C00M 119.5(3) . . ? N002 C004 C008 119.4(3) . . ? C00M C004 C008 120.9(3) . . ? C00P C006 C00Q 123.2(4) . . ? C00P C006 C003 119.0(3) . . ? C00Q C006 C003 117.8(3) . . ? C00F C007 C00I 122.0(4) . . ? C00F C007 C00L 115.6(4) . . ? C00L C007 C00I 122.4(3) . . ? C004 C008 H008 117.6 . . ? C009 C008 C004 124.9(4) . . ? C009 C008 H008 117.6 . . ? C00D C009 H009 117.2 . . ? C008 C009 C00D 125.6(4) . . ? C008 C009 H009 117.2 . . ? 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 S001 C00D 1.723(4) . ? S001 C00I 1.745(4) . ? N00A C00G 1.148(5) . ? N00S C00V 1.151(5) . ? N002 C00E 1.477(4) . ? N002 C003 1.394(5) . ? N002 C004 1.368(4) . ? N005 C00R 1.368(5) . ? N005 C00W 1.445(6) . ? N005 C00X 1.454(6) . ? C00B H00B 0.9300 . ? C00B C00J 1.430(5) . ? C00B C00Q 1.354(5) . ? C00C H00C 0.9300 . ? C00C C00F 1.382(6) . ? C00C C00R 1.407(6) . ? C00D C00N 1.379(5) . ? C00E H00A 0.9700 . ? C00E H00D 0.9700 . ? C00E C00U 1.511(6) . ? C00F H00F 0.9300 . ? C00G C00H 1.413(6) . ? C00H C00J 1.423(5) . ? C00H C00V 1.410(6) . ? C00I C00O 1.366(6) . ? C00J C00K 1.398(5) . ? C00K H00K 0.9300 . ? C00L H00L 0.9300 . ? C00L C00T 1.382(6) . ? C00M H00M 0.9300 . ? C00M C00P 1.376(6) . ? C00N H00N 0.9300 . ? C00N C00O 1.410(6) . ? C00O H00O 0.9300 . ? C00P H00P 0.9300 . ? C00Q H00Q 0.9300 . ? C00R C00T 1.400(5) . ? C00T H00T 0.9300 . ? C00U H00E 0.9600 . ? C00U H00G 0.9600 . ? C00U H00H 0.9600 . ? C00W H00I 0.9600 . ? C00W H00J 0.9600 . ? C00W H00R 0.9600 . ? C00X H00S 0.9600 . ? C00X H00U 0.9600 . ? C00X H00V 0.9600 . ? C003 C00K 1.387(5) . ? C003 C006 1.433(5) . ? C004 C00M 1.394(5) . ? C004 C008 1.449(5) . ? C006 C00P 1.383(5) . ? C006 C00Q 1.413(5) . ? C007 C00F 1.386(5) . ? C007 C00I 1.452(6) . ? C007 C00L 1.400(6) . ? C008 H008 0.9300 . ? C008 C009 1.343(5) . ? C009 C00D 1.438(5) . ? C009 H009 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 S001 C00D C00N C00O -0.4(4) . . . . ? S001 C00I C00O C00N 2.1(4) . . . . ? N002 C003 C00K C00J 179.9(3) . . . . ? N002 C003 C006 C00P 2.7(5) . . . . ? N002 C003 C006 C00Q -177.7(3) . . . . ? N002 C004 C00M C00P 4.1(5) . . . . ? N002 C004 C008 C009 158.6(3) . . . . ? N005 C00R C00T C00L -177.7(4) . . . . ? C00B C00J C00K C003 -2.9(5) . . . . ? C00C C00R C00T C00L 1.8(6) . . . . ? C00D S001 C00I C00O -2.0(3) . . . . ? C00D S001 C00I C007 178.0(3) . . . . ? C00D C00N C00O C00I -1.2(5) . . . . ? C00E N002 C003 C00K 3.1(5) . . . . ? C00E N002 C003 C006 -177.5(3) . . . . ? C00E N002 C004 C00M 174.1(3) . . . . ? C00E N002 C004 C008 -10.7(5) . . . . ? C00F C00C C00R N005 177.1(4) . . . . ? C00F C00C C00R C00T -2.4(6) . . . . ? C00F C007 C00I S001 170.0(3) . . . . ? C00F C007 C00I C00O -10.1(6) . . . . ? C00F C007 C00L C00T -1.3(6) . . . . ? C00G C00H C00J C00B 178.1(4) . . . . ? C00G C00H C00J C00K -1.8(6) . . . . ? C00H C00J C00K C003 177.0(3) . . . . ? C00I S001 C00D C00N 1.4(3) . . . . ? C00I S001 C00D C009 -174.9(3) . . . . ? C00I C007 C00F C00C 179.6(4) . . . . ? C00I C007 C00L C00T 179.8(4) . . . . ? C00J C00B C00Q C006 -0.9(6) . . . . ? C00K C003 C006 C00P -177.8(3) . . . . ? C00K C003 C006 C00Q 1.8(5) . . . . ? C00L C007 C00F C00C 0.7(6) . . . . ? C00L C007 C00I S001 -11.2(5) . . . . ? C00L C007 C00I C00O 168.8(4) . . . . ? C00M C004 C008 C009 -26.2(6) . . . . ? C00P C006 C00Q C00B 178.0(4) . . . . ? C00Q C00B C00J C00H -176.8(4) . . . . ? C00Q C00B C00J C00K 3.1(6) . . . . ? C00Q C006 C00P C00M 175.7(4) . . . . ? C00R C00C C00F C007 1.1(6) . . . . ? C00V C00H C00J C00B -1.0(6) . . . . ? C00V C00H C00J C00K 179.1(4) . . . . ? C00W N005 C00R C00C 4.1(6) . . . . ? C00W N005 C00R C00T -176.4(4) . . . . ? C00X N005 C00R C00C 177.3(4) . . . . ? C00X N005 C00R C00T -3.2(6) . . . . ? C003 N002 C00E C00U -83.2(4) . . . . ? C003 N002 C004 C00M -6.1(5) . . . . ? C003 N002 C004 C008 169.1(3) . . . . ? C003 C006 C00P C00M -4.8(6) . . . . ? C003 C006 C00Q C00B -1.6(6) . . . . ? C004 N002 C00E C00U 96.6(4) . . . . ? C004 N002 C003 C00K -176.7(3) . . . . ? C004 N002 C003 C006 2.7(5) . . . . ? C004 C00M C00P C006 1.4(6) . . . . ? C004 C008 C009 C00D 169.7(3) . . . . ? C006 C003 C00K C00J 0.5(5) . . . . ? C007 C00I C00O C00N -177.8(4) . . . . ? C007 C00L C00T C00R 0.0(6) . . . . ? C008 C004 C00M C00P -171.1(4) . . . . ? C008 C009 C00D S001 -11.3(5) . . . . ? C008 C009 C00D C00N 173.1(4) . . . . ? C009 C00D C00N C00O 175.6(3) . . . . ?