#------------------------------------------------------------------------------ #$Date: 2026-06-01 23:15:06 +0100 (Mon, 01 Jun 2026) $ #$Revision: 306154 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577328.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_1577328 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 'C42 H34 N4 O4 S, 1[C8H18]' _chemical_formula_sum 'C50 H52 N4 O4 S' _chemical_formula_weight 805.01 _chemical_name_systematic LQM-FOTPA-OME _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-03-07 _audit_creation_method ; Olex2 1.5 (compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172) ; _audit_update_record ; 2025-08-22 deposited with the CCDC. 2026-06-01 downloaded from the CCDC. ; _cell_angle_alpha 90.155(4) _cell_angle_beta 95.811(4) _cell_angle_gamma 100.637(4) _cell_formula_units_Z 4 _cell_length_a 10.3848(5) _cell_length_b 13.2592(6) _cell_length_c 31.5354(16) _cell_measurement_reflns_used 2134 _cell_measurement_temperature 200.00 _cell_measurement_theta_max 66.761 _cell_measurement_theta_min 2.817 _cell_volume 4244.7(4) _computing_cell_refinement 'SAINT V8.41 (?, 2016)' _computing_data_reduction 'SAINT V8.41 (?, 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 200.00 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker D8 Venture (PHOTON III detector)' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1183 _diffrn_reflns_av_unetI/netI 0.1109 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 50127 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.952 _diffrn_reflns_theta_min 3.392 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.075 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6226 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1332 before and 0.0768 after correction. The Ratio of minimum to maximum transmission is 0.8267. The \l/2 correction factor is Not present. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.260 _exptl_crystal_description needle _exptl_crystal_F_000 1712 _exptl_crystal_size_max 0.175 _exptl_crystal_size_mid 0.019 _exptl_crystal_size_min 0.005 _refine_diff_density_max 0.432 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef 0.00152(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 936 _refine_ls_number_reflns 15634 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.958 _refine_ls_R_factor_all 0.1194 _refine_ls_R_factor_gt 0.0703 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1745 _refine_ls_wR_factor_ref 0.2089 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8500 _reflns_number_total 15634 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc03309a2.cif _cod_data_source_block cu_20250306_y13230014_lq_dx_a _cod_database_code 1577328 _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 0.995 _shelx_estimated_absorpt_t_min 0.834 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Sof(HA)=Sof(HB)=Sof(C31)=Sof(H31A)=Sof(H31B)=1-FVAR(1) Sof(H02Y)=Sof(H)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(1) 3.a Secondary CH2 refined with riding coordinates: C011(H01A,H01B), C02I(H02Q,H02R), C02N(H02F,H02G), C02Q(H02K,H02L), C02R(H02Y, H), C02R(HA,HB), C30(H30A,H30B), C31(H31A,H31B) 3.b Aromatic/amide H refined with riding coordinates: C00K(H00K), C00O(H00O), C00S(H00S), C00U(H00U), C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01C), C01B(H01F), C01C(H01D), C01E(H01E), C01F(H01G), C01I(H01I), C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01X(H01X), C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C029(H029), C02C(H02C), C02D(H02D), C02E(H02P) 3.c Idealised Me refined as rotating group: C02J(H02A,H02B,H02E), C02M(H02S,H02T,H02U), C02O(H02H,H02I,H02J), C02P(H02V, H02W,H02X), C02S(H02Z,HC,HD), C02T(H02M,H02N,H02O) ; _smtbx_masks_special_details ; A solvent mask was calculated and 264 electrons were found in a volume of 1112\%A^3^ in 1 void per unit cell. This is consistent with the presence of 1[C8H18] per Asymmetric Unit which account for 264 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cu_20250306_Y13230014_LQ_DX_a.res in P-1 cu_20250306_y13230014_lq_dx_a.res created by SHELXL-2018/3 at 20:58:32 on 06-Mar-2025 REM Old TITL cu_20250306_Y13230014_LQ_DX in P-1 REM SHELXT solution in P-1: R1 0.229, Rweak 0.012, Alpha 0.064 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C89 N14 O2 S2 CELL 1.54178 10.3848 13.2592 31.5354 90.155 95.811 100.637 ZERR 4 0.0005 0.0006 0.0016 0.004 0.004 0.004 LATT 1 SFAC C H N O S UNIT 200 208 16 16 4 L.S. 10 PLAN 28 SIZE 0.005 0.019 0.175 TEMP -73.15 CONF BOND LIST 4 MORE -1 BOND $H ABIN fmap 2 acta OMIT -1 1 1 OMIT -1 1 2 OMIT -1 1 3 OMIT -1 1 5 OMIT -1 2 0 OMIT -1 2 1 OMIT -1 2 2 OMIT 0 -2 2 OMIT 0 -2 4 OMIT 0 -1 5 OMIT 0 0 2 OMIT 0 0 3 OMIT 0 1 2 OMIT 0 1 3 OMIT 0 1 4 OMIT 0 2 1 OMIT 1 -2 2 OMIT 1 -1 1 OMIT 1 0 0 OMIT 1 0 1 OMIT 1 0 3 REM REM REM WGHT 0.095700 EXTI 0.001520 FVAR 0.28127 0.51907 S001 5 1.192726 0.232957 0.714301 11.00000 0.04246 0.05513 = 0.04262 0.00310 -0.00628 0.00519 S002 5 0.297282 0.779908 0.289730 11.00000 0.04086 0.05572 = 0.04351 0.00185 -0.00496 0.00868 O1 4 1.745569 -0.055081 0.943617 11.00000 0.07812 0.06265 = 0.09139 0.01921 -0.01270 0.02214 O2 4 1.971438 0.681108 0.952943 11.00000 0.06437 0.05528 = 0.06707 -0.00878 -0.00764 0.01222 O3 4 -0.409505 0.351911 0.032349 11.00000 0.06497 0.05602 = 0.07759 -0.01499 -0.00942 0.00904 O003 4 1.330431 0.525087 0.719733 11.00000 0.06054 0.05649 = 0.05358 0.00048 -0.01373 0.00085 O4 4 -0.289814 1.095506 0.080315 11.00000 0.08591 0.05506 = 0.09823 0.01035 -0.00129 0.02256 O004 4 1.102462 0.471793 0.657781 11.00000 0.06577 0.05307 = 0.05255 0.00286 -0.01506 0.00875 O5 4 0.180014 0.488988 0.267181 11.00000 0.07089 0.05426 = 0.07995 -0.00453 -0.03279 0.01386 O6 4 0.407043 0.531256 0.330110 11.00000 0.06438 0.05425 = 0.06188 0.00309 -0.02307 0.01660 N008 3 0.741110 0.269032 0.563247 11.00000 0.03531 0.04294 = 0.03771 0.00166 0.00042 0.00094 N009 3 0.779864 0.728157 0.427013 11.00000 0.03458 0.04224 = 0.05462 0.00234 -0.00976 0.00556 N00B 3 -0.193533 0.708890 0.128558 11.00000 0.04827 0.05057 = 0.04517 -0.00165 -0.01317 0.01334 N00D 3 1.685715 0.321769 0.872666 11.00000 0.04567 0.05320 = 0.04572 0.00397 -0.01041 0.00632 C00F 1 0.937396 0.885550 0.441841 11.00000 0.03855 0.04253 = 0.04097 0.00094 0.00167 0.00325 C00G 1 0.800369 0.226450 0.597537 11.00000 0.03688 0.04744 = 0.03789 -0.00289 0.00050 0.00599 C00H 1 0.566051 0.121071 0.553883 11.00000 0.03946 0.04758 = 0.04092 0.00066 0.00548 0.00331 C00I 1 -0.219502 0.806167 0.115487 11.00000 0.03902 0.05006 = 0.04407 0.00128 -0.00653 0.01444 C00J 1 0.093171 0.682813 0.231769 11.00000 0.03674 0.05419 = 0.04120 0.00040 0.00107 0.01225 C00K 1 1.054595 0.937790 0.464899 11.00000 0.04797 0.04400 = 0.04782 0.00186 0.00063 0.00367 AFIX 43 H00K 2 1.090775 1.005631 0.457292 11.00000 -1.20000 AFIX 0 C00L 1 0.890897 0.781870 0.451758 11.00000 0.03627 0.04363 = 0.04600 0.00246 -0.00272 0.00675 C00M 1 0.625676 0.217851 0.539775 11.00000 0.03335 0.04566 = 0.03978 -0.00426 0.00174 0.00320 C00N 1 -0.250142 0.619402 0.102866 11.00000 0.03844 0.04758 = 0.04214 -0.00089 -0.00134 0.01310 C00O 1 1.116238 0.893462 0.497472 11.00000 0.03614 0.04486 = 0.05088 -0.00024 -0.00361 0.00052 AFIX 43 H00O 2 1.194353 0.931029 0.512501 11.00000 -1.20000 AFIX 0 C00P 1 1.404310 0.338496 0.767333 11.00000 0.03732 0.05660 = 0.03768 0.00114 -0.00016 0.00792 C00Q 1 0.394692 0.709031 0.320623 11.00000 0.04083 0.05221 = 0.04125 0.00441 -0.00332 0.01050 C00R 1 1.701610 0.225058 0.891621 11.00000 0.03835 0.05548 = 0.04205 0.00098 -0.00337 0.01105 C00S 1 0.866477 0.931981 0.410258 11.00000 0.05016 0.04086 = 0.04952 0.00328 -0.00012 0.00629 AFIX 43 H00S 2 0.897640 1.001253 0.403284 11.00000 -1.20000 AFIX 0 C00T 1 0.451149 0.207419 0.481418 11.00000 0.03940 0.04827 = 0.04767 -0.00144 -0.00238 0.00289 C00U 1 0.743755 0.126752 0.608560 11.00000 0.04600 0.04972 = 0.04089 0.00530 -0.00190 0.00611 AFIX 43 H00U 2 0.787282 0.094132 0.631030 11.00000 -1.20000 AFIX 0 C00V 1 0.707135 0.774671 0.397387 11.00000 0.03916 0.04964 = 0.04344 0.00163 -0.00105 0.00661 N00W 3 1.320475 0.857614 0.593181 11.00000 0.06827 0.07101 = 0.06203 0.00399 -0.02700 -0.00062 C00X 1 0.197039 0.672980 0.265203 11.00000 0.03544 0.05592 = 0.03986 0.00056 -0.00351 0.00732 C00Y 1 1.066998 0.792056 0.509763 11.00000 0.03495 0.04881 = 0.04629 0.00405 -0.00094 0.00353 C00Z 1 1.758571 0.412679 0.893761 11.00000 0.03497 0.05479 = 0.04441 -0.00215 -0.00667 0.01158 C010 1 0.000598 0.783909 0.176650 11.00000 0.03887 0.05193 = 0.04733 0.00410 -0.00201 0.00947 AFIX 43 H010 2 0.004587 0.847283 0.162407 11.00000 -1.20000 AFIX 0 C011 1 0.798637 0.375169 0.550956 11.00000 0.03845 0.04629 = 0.04631 0.00352 -0.00066 0.00138 AFIX 23 H01A 2 0.782848 0.381458 0.519668 11.00000 -1.20000 H01B 2 0.895024 0.388476 0.558953 11.00000 -1.20000 AFIX 0 C012 1 0.443997 0.072334 0.533059 11.00000 0.04199 0.05134 = 0.04884 0.00185 -0.00751 -0.00346 AFIX 43 H012 2 0.400752 0.009067 0.543345 11.00000 -1.20000 AFIX 0 C013 1 0.588877 0.716512 0.373568 11.00000 0.04076 0.04949 = 0.04285 -0.00352 -0.00718 0.00430 AFIX 43 H013 2 0.569018 0.644280 0.376859 11.00000 -1.20000 AFIX 0 C014 1 -0.106919 0.611733 0.187087 11.00000 0.04010 0.05040 = 0.04723 0.00339 0.00002 0.00464 AFIX 43 H014 2 -0.178062 0.556156 0.180109 11.00000 -1.20000 AFIX 0 C015 1 0.992453 0.243522 0.651631 11.00000 0.04268 0.05022 = 0.04221 -0.00147 0.00013 0.00383 AFIX 43 H015 2 0.972348 0.171216 0.654661 11.00000 -1.20000 AFIX 0 C016 1 0.752947 0.879283 0.389236 11.00000 0.04693 0.05229 = 0.04460 0.00317 -0.00623 0.01125 AFIX 43 H016 2 0.703694 0.913337 0.368758 11.00000 -1.20000 AFIX 0 C017 1 0.913696 0.285125 0.622430 11.00000 0.03906 0.05715 = 0.03866 -0.00230 -0.00370 0.00092 AFIX 43 H017 2 0.934344 0.356950 0.618132 11.00000 -1.20000 AFIX 0 C018 1 1.594345 0.326876 0.836983 11.00000 0.03752 0.05836 = 0.03975 0.00135 -0.00479 0.00988 C019 1 0.507052 0.760554 0.347251 11.00000 0.03975 0.05357 = 0.04026 0.00072 -0.00406 0.01010 AFIX 43 H019 2 0.525668 0.833343 0.346208 11.00000 -1.20000 AFIX 0 C01A 1 1.830163 0.513575 0.958383 11.00000 0.04949 0.06365 = 0.03818 0.00033 -0.00233 0.02188 AFIX 43 H01C 2 1.831177 0.520686 0.988405 11.00000 -1.20000 AFIX 0 C01B 1 -0.171077 0.550226 0.091977 11.00000 0.03858 0.05681 = 0.04548 0.00040 0.00076 0.01224 AFIX 43 H01F 2 -0.078989 0.563972 0.100422 11.00000 -1.20000 AFIX 0 C01C 1 1.454651 0.249739 0.775571 11.00000 0.04188 0.05932 = 0.04299 -0.00560 -0.00085 0.00860 AFIX 43 H01D 2 1.423295 0.191305 0.757367 11.00000 -1.20000 AFIX 0 C01D 1 -0.099989 0.701954 0.164163 11.00000 0.03562 0.05432 = 0.04023 0.00235 -0.00125 0.01235 C01E 1 0.387293 0.114431 0.498525 11.00000 0.03445 0.06053 = 0.05115 -0.00174 -0.00543 -0.00445 AFIX 43 H01E 2 0.303570 0.081301 0.485541 11.00000 -1.20000 AFIX 0 C01F 1 0.954759 0.736265 0.485129 11.00000 0.03752 0.04594 = 0.05150 0.00283 -0.00506 -0.00094 AFIX 43 H01G 2 0.922805 0.666738 0.491539 11.00000 -1.20000 AFIX 0 C01G 1 0.349019 0.607182 0.311958 11.00000 0.04456 0.06096 = 0.03884 0.00534 -0.00751 0.01336 C01H 1 -0.361867 0.442522 0.055194 11.00000 0.05272 0.04231 = 0.04758 -0.00069 -0.00089 0.00839 C01I 1 -0.010895 0.602337 0.219997 11.00000 0.04488 0.05563 = 0.04046 0.00339 0.00026 0.01049 AFIX 43 H01I 2 -0.016310 0.539641 0.234807 11.00000 -1.20000 AFIX 0 C01J 1 1.299294 0.343039 0.732996 11.00000 0.03834 0.05871 = 0.03799 0.00104 0.00215 0.00987 C01K 1 0.568144 0.258747 0.503599 11.00000 0.03916 0.04138 = 0.04871 0.00194 -0.00549 0.00210 AFIX 43 H01K 2 0.609492 0.323139 0.493766 11.00000 -1.20000 AFIX 0 C01L 1 1.154626 0.401513 0.681677 11.00000 0.04683 0.05291 = 0.03439 0.00522 -0.00283 0.00898 C01M 1 -0.235897 0.879122 0.145241 11.00000 0.04632 0.05630 = 0.05046 -0.00489 -0.00510 0.01534 AFIX 43 H01M 2 -0.231727 0.863514 0.174675 11.00000 -1.20000 AFIX 0 C01N 1 1.826621 0.207173 0.903227 11.00000 0.04358 0.06191 = 0.04707 -0.00130 -0.00035 0.01012 AFIX 43 H01N 2 1.900656 0.258708 0.899046 11.00000 -1.20000 AFIX 0 C01O 1 1.829045 0.490494 0.871324 11.00000 0.04200 0.06333 = 0.04424 0.00443 0.00343 0.00731 AFIX 43 H01O 2 1.830366 0.482390 0.841439 11.00000 -1.20000 AFIX 0 C01P 1 -0.382129 0.600283 0.088588 11.00000 0.04516 0.05557 = 0.04912 -0.00017 0.00098 0.01767 AFIX 43 H01P 2 -0.435643 0.647684 0.095407 11.00000 -1.20000 AFIX 0 C01Q 1 -0.229091 0.831003 0.072646 11.00000 0.04817 0.05858 = 0.04714 -0.00063 -0.00171 0.01601 AFIX 43 H01Q 2 -0.218741 0.781759 0.051930 11.00000 -1.20000 AFIX 0 C01R 1 1.896817 0.578961 0.891769 11.00000 0.04307 0.05987 = 0.05752 0.00844 0.00117 0.01238 AFIX 43 H01R 2 1.942793 0.632319 0.875958 11.00000 -1.20000 AFIX 0 C01S 1 -0.228702 0.461491 0.068742 11.00000 0.04211 0.05354 = 0.05566 -0.00340 -0.00076 0.01473 AFIX 43 H01S 2 -0.176072 0.413303 0.062083 11.00000 -1.20000 AFIX 0 C01T 1 0.095392 0.773811 0.209826 11.00000 0.04189 0.05272 = 0.05145 0.00141 -0.00252 0.00562 AFIX 43 H01T 2 0.163836 0.830720 0.217793 11.00000 -1.20000 AFIX 0 C01U 1 1.547667 0.418283 0.828252 11.00000 0.04919 0.05298 = 0.04199 -0.00189 -0.00642 0.00820 AFIX 43 H01U 2 1.580657 0.477154 0.846075 11.00000 -1.20000 AFIX 0 C01V 1 1.897989 0.590297 0.935837 11.00000 0.04522 0.05294 = 0.05227 -0.00926 -0.00879 0.01642 C01W 1 1.102448 0.298032 0.678179 11.00000 0.04006 0.05749 = 0.03898 0.00281 0.00165 0.00705 C01X 1 -0.438211 0.512788 0.064377 11.00000 0.03856 0.06027 = 0.05536 -0.00055 -0.00263 0.01086 AFIX 43 H01X 2 -0.529064 0.501335 0.054149 11.00000 -1.20000 AFIX 0 C01Y 1 0.393275 0.246303 0.443476 11.00000 0.04602 0.05639 = 0.05293 0.00294 -0.01085 0.00030 C01Z 1 1.131755 0.748370 0.545015 11.00000 0.04462 0.05345 = 0.05150 0.00405 -0.00588 0.00156 C020 1 0.236909 0.585878 0.281118 11.00000 0.04622 0.05574 = 0.04686 -0.00242 -0.01024 0.00873 C021 1 1.264819 0.425544 0.712297 11.00000 0.04531 0.05168 = 0.03949 -0.00192 -0.00373 0.00118 C022 1 1.548347 0.243150 0.809137 11.00000 0.04665 0.05573 = 0.05002 -0.00388 -0.00238 0.01580 AFIX 43 H022 2 1.581696 0.181453 0.813326 11.00000 -1.20000 AFIX 0 C023 1 0.628723 0.075366 0.588142 11.00000 0.04737 0.04294 = 0.04633 0.00265 0.00186 0.00240 AFIX 43 H023 2 0.591081 0.008979 0.597022 11.00000 -1.20000 AFIX 0 N024 3 1.053411 0.559643 0.561876 11.00000 0.06658 0.07239 = 0.09286 0.02682 -0.01658 -0.00295 C025 1 -0.253569 0.926590 0.059344 11.00000 0.05043 0.05845 = 0.05906 0.01128 0.00540 0.01847 AFIX 43 H025 2 -0.261545 0.941957 0.029895 11.00000 -1.20000 AFIX 0 C026 1 1.760339 0.425894 0.937309 11.00000 0.04195 0.05802 = 0.04685 0.00386 -0.00283 0.01264 AFIX 43 H026 2 1.712450 0.373486 0.953097 11.00000 -1.20000 AFIX 0 C027 1 1.595103 0.151490 0.898929 11.00000 0.04097 0.06591 = 0.05738 0.00788 0.00229 0.01369 AFIX 43 H027 2 1.508505 0.164490 0.892170 11.00000 -1.20000 AFIX 0 C028 1 -0.265965 0.998224 0.089589 11.00000 0.04912 0.05033 = 0.07259 0.00711 0.00012 0.01198 C029 1 1.454820 0.424220 0.794288 11.00000 0.04725 0.05384 = 0.04460 -0.00055 -0.00343 0.01260 AFIX 43 H029 2 1.424709 0.486928 0.789067 11.00000 -1.20000 AFIX 0 N02A 3 0.520787 0.399700 0.405887 11.00000 0.07703 0.08144 = 0.06405 0.01895 -0.01305 0.00153 C02B 1 1.235562 0.806903 0.571574 11.00000 0.04796 0.05840 = 0.05227 0.00428 -0.00606 0.00760 C02C 1 1.845752 0.115163 0.920888 11.00000 0.04301 0.06396 = 0.05528 -0.00149 -0.00226 0.02059 AFIX 43 H02C 2 1.932553 0.103798 0.928819 11.00000 -1.20000 AFIX 0 C02D 1 1.612850 0.058932 0.915994 11.00000 0.04600 0.06278 = 0.07055 0.01165 0.00077 0.00727 AFIX 43 H02D 2 1.538495 0.007793 0.920271 11.00000 -1.20000 AFIX 0 C02E 1 -0.258228 0.974211 0.132092 11.00000 0.05240 0.05815 = 0.07291 -0.01496 -0.00334 0.01720 AFIX 43 H02P 2 -0.268403 1.023794 0.152689 11.00000 -1.20000 AFIX 0 C02F 1 1.739214 0.040026 0.926992 11.00000 0.05711 0.05848 = 0.05765 0.00696 -0.00351 0.02008 C02G 1 0.463314 0.330133 0.422395 11.00000 0.05558 0.06560 = 0.04996 0.00416 -0.01323 0.00637 C02H 1 1.089372 0.645361 0.554895 11.00000 0.05063 0.06464 = 0.06291 0.01435 -0.00931 0.00395 C02I 1 0.747129 0.614646 0.433214 11.00000 0.05069 0.04783 = 0.06698 -0.00066 -0.00920 0.00214 AFIX 23 H02Q 2 0.700246 0.580686 0.406567 11.00000 -1.20000 H02R 2 0.829584 0.587667 0.439574 11.00000 -1.20000 AFIX 0 C02J 1 0.737924 0.453969 0.572900 11.00000 0.05125 0.05025 = 0.08581 -0.00100 0.01429 0.00767 AFIX 137 H02A 2 0.777504 0.522985 0.564531 11.00000 -1.50000 H02B 2 0.754217 0.448153 0.603873 11.00000 -1.50000 H02E 2 0.642783 0.441738 0.564488 11.00000 -1.50000 AFIX 0 C02K 1 0.271991 0.196506 0.423029 11.00000 0.05609 0.07755 = 0.05618 0.01664 -0.01195 0.00103 N02L 3 0.170966 0.155320 0.407002 11.00000 0.06937 0.11443 = 0.07962 0.02150 -0.03317 -0.02001 C02M 1 0.663725 0.590213 0.468479 11.00000 0.05710 0.06877 = 0.08072 0.00213 0.00288 0.00305 AFIX 137 H02S 2 0.579393 0.612408 0.461276 11.00000 -1.50000 H02T 2 0.708537 0.626027 0.494623 11.00000 -1.50000 H02U 2 0.647954 0.516006 0.472915 11.00000 -1.50000 AFIX 0 C02N 1 1.300447 0.589977 0.684391 11.00000 0.08263 0.05900 = 0.06469 0.01300 -0.01881 -0.00887 AFIX 23 H02F 2 1.344424 0.572964 0.659598 11.00000 -1.20000 H02G 2 1.335270 0.662753 0.692622 11.00000 -1.20000 AFIX 0 C02O 1 1.980107 0.692180 0.998112 11.00000 0.09226 0.06616 = 0.06597 -0.01861 -0.02217 0.02792 AFIX 137 H02H 2 2.030790 0.760139 1.006943 11.00000 -1.50000 H02I 2 2.024163 0.639126 1.011360 11.00000 -1.50000 H02J 2 1.891334 0.684896 1.007129 11.00000 -1.50000 AFIX 0 C02P 1 -0.547960 0.316193 0.027294 11.00000 0.06762 0.06570 = 0.08575 -0.00660 -0.01430 -0.00218 AFIX 137 H02V 2 -0.590374 0.363607 0.009433 11.00000 -1.50000 H02W 2 -0.581527 0.312523 0.055304 11.00000 -1.50000 H02X 2 -0.567475 0.247813 0.013660 11.00000 -1.50000 AFIX 0 C02Q 1 1.155613 0.575843 0.672097 11.00000 0.08688 0.04883 = 0.07403 0.00389 -0.02272 0.00718 AFIX 23 H02K 2 1.111511 0.592602 0.696900 11.00000 -1.20000 H02L 2 1.137901 0.623476 0.649031 11.00000 -1.20000 AFIX 0 C02R 1 0.342342 0.430882 0.316231 11.00000 0.08871 0.05651 = 0.09255 -0.00412 -0.03931 0.01836 PART 1 AFIX 23 H02Y 2 0.274828 0.406087 0.335707 21.00000 -1.20000 H 2 0.407802 0.385047 0.319156 21.00000 -1.20000 AFIX 23 PART 2 HA 2 0.391206 0.408521 0.293649 -21.00000 -1.20000 HB 2 0.351257 0.384601 0.340501 -21.00000 -1.20000 AFIX 0 PART 0 C02S 1 -0.292411 1.123767 0.036522 11.00000 0.13396 0.07596 = 0.12043 0.04321 0.02837 0.04335 AFIX 137 H02Z 2 -0.215518 1.106498 0.024559 11.00000 -1.50000 HC 2 -0.290421 1.197761 0.034445 11.00000 -1.50000 HD 2 -0.373073 1.086399 0.020567 11.00000 -1.50000 AFIX 0 C02T 1 1.872294 -0.083713 0.947855 11.00000 0.09079 0.08628 = 0.12217 0.00927 -0.01437 0.05076 AFIX 137 H02M 2 1.862808 -0.156577 0.954729 11.00000 -1.50000 H02N 2 1.928926 -0.042385 0.970751 11.00000 -1.50000 H02O 2 1.912034 -0.071808 0.920991 11.00000 -1.50000 AFIX 0 PART 1 C30 1 0.279326 0.420571 0.273096 21.00000 0.06780 0.05573 = 0.06323 -0.00126 -0.01048 0.02188 AFIX 23 H30A 2 0.235448 0.348387 0.267089 21.00000 -1.20000 H30B 2 0.346352 0.439118 0.252853 21.00000 -1.20000 AFIX 0 PART 2 C31 1 0.208786 0.414759 0.300505 -21.00000 0.08814 0.06797 = 0.11812 0.03056 -0.04595 0.00455 AFIX 23 H31A 2 0.155545 0.420782 0.324397 -21.00000 -1.20000 H31B 2 0.182183 0.344157 0.288378 -21.00000 -1.20000 AFIX 0 HKLF 4 REM cu_20250306_Y13230014_LQ_DX_a.res in P-1 REM wR2 = 0.2089, GooF = S = 0.958, Restrained GooF = 0.958 for all data REM R1 = 0.0703 for 8500 Fo > 4sig(Fo) and 0.1194 for all 15634 data REM 936 parameters refined using 0 restraints END WGHT 0.0957 0.0000 REM Highest difference peak 0.432, deepest hole -0.349, 1-sigma level 0.067 Q1 1 0.7819 0.5434 0.4377 11.00000 0.05 0.43 Q2 1 0.9876 0.5996 0.5870 11.00000 0.05 0.39 Q3 1 0.7043 0.6490 0.4504 11.00000 0.05 0.34 Q4 1 1.0439 0.6925 0.5734 11.00000 0.05 0.34 Q5 1 0.9230 0.8535 0.4461 11.00000 0.05 0.31 Q6 1 0.6267 0.8420 0.3721 11.00000 0.05 0.29 Q7 1 0.7899 0.2029 0.6005 11.00000 0.05 0.28 Q8 1 1.6204 0.3603 0.8176 11.00000 0.05 0.26 Q9 1 0.5640 0.8585 0.3357 11.00000 0.05 0.26 Q10 1 0.7134 0.8075 0.3995 11.00000 0.05 0.25 Q11 1 0.4809 0.2428 0.4920 11.00000 0.05 0.25 Q12 1 1.7423 0.1795 0.9351 11.00000 0.05 0.25 Q13 1 0.8321 0.7480 0.4362 11.00000 0.05 0.25 Q14 1 0.7475 0.7429 0.4382 11.00000 0.05 0.25 Q15 1 0.4029 0.8561 0.2850 11.00000 0.05 0.25 Q16 1 0.3359 0.3395 0.4375 11.00000 0.05 0.24 Q17 1 1.0991 0.3378 0.6778 11.00000 0.05 0.24 Q18 1 0.1487 0.6628 0.2532 11.00000 0.05 0.24 Q19 1 -0.0517 0.7557 0.1804 11.00000 0.05 0.23 Q20 1 1.3643 0.2436 0.7915 11.00000 0.05 0.23 Q21 1 0.1272 0.5065 0.2915 11.00000 0.05 0.23 Q22 1 1.3917 0.2991 0.7765 11.00000 0.05 0.23 Q23 1 0.3725 0.3451 0.4449 11.00000 0.05 0.23 Q24 1 0.6975 0.2627 0.5648 11.00000 0.05 0.22 Q25 1 -0.6825 0.4610 0.0680 11.00000 0.05 0.22 Q26 1 0.9421 0.2213 0.6563 11.00000 0.05 0.22 Q27 1 0.2831 0.5848 0.3024 11.00000 0.05 0.22 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-11.5422 -0.0151 1 -1 15 -3.6328 -0.0102 1 -1 16 6.0573 -0.0215 1 -1 17 3.5699 -0.0202 1 -1 18 -0.6212 -0.0040 1 -1 19 -1.2058 0.0014 1 -1 20 -1.9262 0.0116 1 -1 21 -0.7326 0.0149 1 -1 22 1.3560 0.0087 1 -1 23 -0.4178 0.0158 1 -1 24 -0.5700 0.0039 1 -1 25 1.9885 -0.0065 1 -1 26 1.2736 0.0043 1 -1 27 -1.5765 -0.0117 1 -1 28 -1.5875 -0.0134 1 -1 29 0.8299 0.0010 1 -1 30 0.3649 -0.0064 1 -1 31 -0.2128 -0.0052 1 -1 32 0.6390 -0.0055 1 -1 33 -0.2364 -0.0030 1 -1 34 -0.7933 0.0082 1 -1 35 -0.5756 0.0079 1 -1 36 1.1347 0.0189 1 -1 37 1.3651 0.0302 1 0 0 9.3099 -0.0469 1 0 1 2.5362 -0.0497 1 0 2 -12.6556 0.0043 1 0 3 -1.5652 0.0250 1 0 4 12.9149 0.0233 1 0 5 15.5167 0.0074 1 0 6 -6.9849 -0.0119 1 0 7 -26.1188 -0.0091 1 0 8 -5.8759 0.0209 1 0 9 16.2564 0.0338 1 0 10 10.5698 0.0068 1 0 11 2.3628 -0.0037 1 0 12 -2.1007 -0.0144 1 0 13 -9.4051 -0.0283 1 0 14 -5.9679 -0.0158 1 0 15 5.3490 -0.0113 1 0 16 6.6307 -0.0063 1 0 17 -0.7212 0.0103 1 0 18 -2.7430 0.0099 1 0 19 -0.8725 0.0114 1 0 20 -1.2608 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1.8213 0.0198 1 1 29 -3.1243 0.0047 1 1 30 -3.2739 0.0129 1 1 31 -0.7504 0.0124 1 1 32 2.9271 -0.0095 1 1 33 3.8808 -0.0059 1 1 34 -0.4738 -0.0088 1 1 35 -3.3711 -0.0022 1 1 36 -1.7011 0.0033 1 1 37 1.0915 -0.0474 1 2 0 -16.6711 -0.0278 1 2 1 -11.9020 -0.0230 1 2 2 -1.0348 0.0142 1 2 3 4.8673 0.0302 1 2 4 11.8627 0.0510 1 2 5 2.9437 0.0295 1 2 6 -15.3463 -0.0373 1 2 7 -5.5482 -0.0356 1 2 8 13.4676 -0.0369 1 2 9 5.5226 -0.0194 1 2 10 -7.3838 0.0252 1 2 11 -4.1295 0.0008 1 2 12 1.9117 0.0039 1 2 13 0.4201 0.0261 1 2 14 1.1453 0.0094 1 2 15 3.6582 0.0076 1 2 16 -2.1529 0.0071 1 2 17 -4.2529 -0.0020 1 2 18 0.6226 -0.0096 1 2 19 1.2465 -0.0135 1 2 20 1.1424 -0.0159 1 2 21 2.1407 -0.0123 1 2 22 -0.8408 -0.0020 1 2 23 -3.8634 -0.0041 1 2 24 -1.4004 0.0078 1 2 25 2.7145 0.0216 1 2 26 4.1724 0.0118 1 2 27 0.7109 0.0145 1 2 28 -4.4308 0.0038 1 2 29 -3.2229 -0.0115 1 2 30 1.1851 0.0028 1 2 31 2.9265 -0.0110 1 2 32 2.3809 -0.0164 1 2 33 0.2390 -0.0085 1 2 34 -3.2227 -0.0261 1 2 35 -3.7214 0.0194 1 2 36 1.6535 0.0291 1 2 37 3.2993 -0.0291 1 3 0 -13.7522 -0.0405 1 3 1 4.7137 0.0284 1 3 2 7.2200 0.0284 1 3 3 2.2841 0.0001 1 3 4 5.4075 0.0282 1 3 5 -3.9502 -0.0306 1 3 6 -11.6549 -0.0486 1 3 7 3.1008 -0.0132 1 3 8 9.6211 -0.0195 1 3 9 -0.7877 0.0278 1 3 10 -4.9735 0.0395 1 3 11 0.3552 0.0159 1 3 12 1.3051 0.0225 1 3 13 -1.3008 -0.0083 1 3 14 1.9209 -0.0180 1 3 15 1.4824 -0.0053 1 3 16 -3.8948 -0.0186 1 3 17 -2.2982 -0.0168 1 3 18 2.4825 -0.0065 1 3 19 2.8280 0.0002 1 3 20 1.0636 0.0115 1 3 21 -1.2071 0.0143 1 3 22 -3.8136 0.0024 1 3 23 -1.5056 0.0008 1 3 24 3.5397 0.0189 1 3 25 3.7501 0.0116 1 3 26 -0.3718 -0.0052 1 3 27 -3.5398 -0.0053 1 3 28 -2.1330 -0.0202 1 3 29 0.9115 -0.0125 1 3 30 2.1662 -0.0063 1 3 31 0.8028 -0.0168 1 3 32 -0.5338 0.0209 1 3 33 -0.3484 0.0092 1 3 34 -2.0505 -0.0173 1 3 35 -0.5673 0.0332 1 3 36 2.9142 0.0166 1 4 0 4.7238 0.0033 1 4 1 9.0312 0.0463 1 4 2 -4.7264 -0.0421 1 4 3 -5.7955 -0.0071 1 4 4 4.1192 0.0139 1 4 5 -0.5650 -0.0228 1 4 6 -1.8288 0.0162 1 4 7 3.4899 0.0003 1 4 8 1.4105 0.0022 1 4 9 -2.1637 0.0345 1 4 10 -0.9515 0.0048 1 4 11 -0.1234 0.0071 1 4 12 -1.0998 -0.0104 1 4 13 1.3840 -0.0430 1 4 14 2.1907 -0.0083 1 4 15 -1.5445 -0.0021 1 4 16 -2.6358 -0.0125 1 4 17 0.5265 0.0151 1 4 18 2.5626 0.0185 1 4 19 0.7137 0.0084 1 4 20 -1.0110 0.0135 1 4 21 -1.6974 0.0108 1 4 22 -0.8529 -0.0010 1 4 23 2.3535 -0.0063 1 4 24 2.5325 -0.0111 1 4 25 -1.4568 -0.0182 1 4 26 -3.0060 -0.0015 1 4 27 0.0446 -0.0019 1 4 28 1.0942 -0.0177 1 4 29 0.2161 0.0047 1 4 30 0.6114 0.0067 1 4 31 -0.1690 0.0140 1 4 32 -0.1378 0.0383 1 4 33 -0.2660 -0.0112 1 4 34 -0.8238 -0.0378 1 4 35 0.9930 0.0188 1 5 0 1.4842 0.0832 1 5 1 -5.5429 -0.0026 1 5 2 -10.2914 -0.0256 1 5 3 2.4874 0.0263 1 5 4 9.4115 -0.0137 1 5 5 1.9831 0.0167 1 5 6 -3.1623 0.0213 1 5 7 -2.2414 -0.0228 1 5 8 -1.1096 0.0072 1 5 9 0.5601 -0.0054 1 5 10 1.1143 -0.0192 1 5 11 -1.4327 0.0062 1 5 12 0.5806 -0.0177 1 5 13 2.5219 -0.0138 1 5 14 -1.1181 0.0160 1 5 15 -2.2362 0.0060 1 5 16 0.0161 0.0121 1 5 17 1.3052 0.0194 1 5 18 0.3037 0.0037 1 5 19 -0.1744 0.0016 1 5 20 0.7927 0.0034 1 5 21 0.1579 -0.0076 1 5 22 -0.6600 -0.0221 1 5 23 -0.1180 -0.0198 1 5 24 -0.5115 -0.0125 1 5 25 -1.2475 0.0021 1 5 26 0.8263 0.0222 1 5 27 1.6336 0.0045 1 5 28 -0.5282 -0.0003 1 5 29 -0.5675 0.0206 1 5 30 -0.0981 0.0040 1 5 31 -0.0337 -0.0059 1 5 32 0.2786 0.0095 1 5 33 -0.0874 -0.0143 1 5 34 0.4766 -0.0304 1 5 35 0.3450 0.0294 1 6 0 -7.9893 0.0284 1 6 1 -6.2051 -0.0419 1 6 2 1.3443 0.0242 1 6 3 8.2425 -0.0138 1 6 4 5.6752 -0.0162 1 6 5 -3.3751 0.0227 1 6 6 -5.3970 -0.0215 1 6 7 -1.5953 -0.0126 1 6 8 0.6059 0.0059 1 6 9 3.1508 -0.0146 1 6 10 1.2656 0.0037 1 6 11 -1.7953 0.0103 1 6 12 -0.3944 0.0034 1 6 13 -0.4465 0.0098 1 6 14 -0.8523 0.0000 1 6 15 0.9924 0.0082 1 6 16 1.6057 0.0159 1 6 17 -0.0942 -0.0044 1 6 18 -0.9186 -0.0076 1 6 19 0.1063 -0.0115 1 6 20 0.4779 -0.0221 1 6 21 -0.5133 -0.0139 1 6 22 -1.0123 0.0022 1 6 23 0.2288 0.0096 1 6 24 0.6442 0.0071 1 6 25 0.2327 0.0111 1 6 26 0.0866 0.0138 1 6 27 -0.6494 0.0111 1 6 28 -0.1753 0.0024 1 6 29 0.2138 -0.0123 1 6 30 0.1379 -0.0170 1 6 31 0.8060 -0.0040 1 6 32 0.1006 0.0231 1 6 33 -0.6129 -0.0081 1 6 34 -0.2715 -0.0436 1 7 0 -4.2743 -0.0888 1 7 1 3.6574 0.0500 1 7 2 5.9005 0.0318 1 7 3 3.2933 -0.0433 1 7 4 -1.4908 -0.0007 1 7 5 -4.9817 -0.0130 1 7 6 -2.9257 -0.0072 1 7 7 0.9040 0.0221 1 7 8 3.7990 -0.0060 1 7 9 2.7742 0.0048 1 7 10 -1.7966 0.0157 1 7 11 -3.7890 -0.0029 1 7 12 -1.3480 0.0134 1 7 13 2.0468 -0.0003 1 7 14 2.8239 -0.0155 1 7 15 1.0793 0.0133 1 7 16 -1.3039 -0.0066 1 7 17 -1.3605 -0.0278 1 7 18 -0.5919 -0.0037 1 7 19 -0.7711 -0.0036 1 7 20 0.9606 -0.0031 1 7 21 1.3928 0.0192 1 7 22 -0.2023 0.0115 1 7 23 -0.4674 -0.0019 1 7 24 -0.7651 0.0152 1 7 25 -0.5782 0.0070 1 7 26 0.4094 -0.0036 1 7 27 0.8863 0.0047 1 7 28 0.5647 -0.0254 1 7 29 -0.1093 -0.0272 1 7 30 -0.1065 0.0100 1 7 31 -0.2420 0.0181 1 7 32 -0.7120 0.0086 1 8 0 0.8100 0.0730 1 8 1 4.2500 0.1345 1 8 2 1.9503 -0.0428 1 8 3 -2.3078 -0.0345 1 8 4 -2.4586 -0.0074 1 8 5 -2.2766 -0.0271 1 8 6 -0.6380 0.0293 1 8 7 4.2082 0.0152 1 8 8 3.1694 -0.0079 1 8 9 -1.7846 0.0296 1 8 10 -3.5459 -0.0035 1 8 11 -2.2006 -0.0187 1 8 12 1.7158 0.0136 1 8 13 3.7123 -0.0143 1 8 14 1.5947 -0.0225 1 8 15 -1.8959 -0.0018 1 8 16 -1.8799 -0.0087 1 8 17 0.4334 0.0060 1 8 18 -1.2887 0.0229 1 8 19 -0.8656 0.0034 1 8 20 2.7370 -0.0013 1 8 21 1.0122 0.0113 1 8 22 -1.3500 -0.0020 1 8 23 -0.6886 0.0050 1 8 24 -0.5369 0.0126 1 8 25 0.6025 -0.0248 1 8 26 1.5280 -0.0210 1 8 27 -0.3069 0.0047 1 8 28 -0.9819 -0.0091 1 8 29 0.0837 -0.0063 1 8 30 0.0188 0.0219 1 8 31 -0.1181 0.0206 1 9 0 -1.7414 0.1924 1 9 1 3.4004 -0.0117 1 9 2 0.4557 -0.0915 1 9 3 -2.0616 -0.0083 1 9 4 -0.9321 -0.0322 1 9 5 -1.8969 0.0034 1 9 6 1.6332 0.0540 1 9 7 3.9067 0.0052 1 9 8 -0.1605 0.0026 1 9 9 -2.3959 0.0059 1 9 10 -2.1380 -0.0263 1 9 11 -0.1283 -0.0127 1 9 12 2.5073 -0.0038 1 9 13 2.4546 -0.0134 1 9 14 -0.4662 -0.0057 1 9 15 -2.5818 0.0126 1 9 16 -0.5609 0.0244 1 9 17 0.1465 0.0124 1 9 18 -1.2723 -0.0000 1 9 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0.1636 0.0081 10 0 14 -0.4484 -0.0093 10 0 15 0.7054 -0.0590 10 0 16 1.3114 0.0382 10 0 17 -0.7942 0.0145 10 0 18 -0.8793 -0.0542 10 0 19 0.5104 0.1062 10 1 0 -1.1059 -0.0545 10 1 1 -1.7899 0.2018 10 1 2 0.0311 0.0631 10 1 3 0.2109 -0.0041 10 1 4 0.4189 0.0318 10 1 5 1.0948 -0.0172 10 1 6 -0.8525 -0.0279 10 1 7 -1.3855 0.0004 10 1 8 1.1723 -0.0066 10 1 9 2.0905 -0.0256 10 1 10 -0.0841 -0.0051 10 1 11 -2.0771 0.0070 10 1 12 -1.2349 -0.0201 10 1 13 0.1892 0.0244 10 1 14 0.9935 0.0328 10 1 15 1.2297 -0.0497 10 1 16 0.1264 0.0107 10 1 17 -0.8343 0.0594 10 1 18 -0.7696 -0.0386 10 2 0 -0.6614 0.2985 10 2 1 -0.5615 0.1380 10 2 2 0.0297 -0.0831 10 2 3 -0.1544 -0.0327 10 2 4 0.7088 -0.0388 10 2 5 0.5659 -0.0245 10 2 6 -0.2976 0.0026 10 2 7 0.4070 -0.0377 10 2 8 0.4666 0.0025 10 2 9 -0.6647 0.0159 10 2 10 -0.7382 0.0068 10 2 11 -0.6105 0.0552 10 2 12 -1.2417 0.0038 10 2 13 1.3440 -0.0232 10 2 14 3.1455 -0.0038 10 2 15 -0.5953 -0.0768 10 2 16 -1.8839 0.0203 10 2 17 -0.5075 0.1204 10 3 0 -0.0299 0.1468 10 3 1 -0.7536 -0.1573 10 3 2 -0.4992 -0.0796 10 3 3 0.4176 0.0052 10 3 4 1.1938 -0.0594 10 3 5 0.6448 0.0079 10 3 6 -0.5594 0.0161 10 3 7 -0.6640 -0.0028 10 3 8 -1.0241 0.0798 10 3 9 -0.8363 0.0129 10 3 10 1.8451 -0.0493 10 3 11 0.3288 0.0356 10 3 12 -1.5045 -0.0249 10 3 13 2.4108 -0.0734 10 3 14 0.9047 0.0241 10 3 15 -3.0311 0.0283 10 4 0 -0.8964 -0.1815 10 4 1 -0.5658 -0.0949 10 4 2 0.3069 0.0713 10 4 3 0.2900 -0.0029 10 4 4 0.6805 -0.0327 10 4 5 -0.1427 0.0688 10 4 6 -1.1398 0.0524 10 4 7 0.2617 -0.0467 10 4 8 0.0684 -0.0223 10 4 9 0.3300 0.0075 10 4 10 1.0997 -0.0086 10 4 11 -1.2702 0.0447 10 4 12 -0.5378 -0.0129 10 4 13 1.2790 -0.0755 10 5 0 -0.5666 -0.1084 10 5 1 0.3581 0.0708 10 5 2 0.1367 0.0602 10 5 3 -0.0697 0.0529 10 5 4 1.0733 0.0056 10 5 5 -0.0569 -0.0196 10 5 6 -0.8251 -0.0355 10 5 7 0.3132 -0.1200 10 5 8 0.1812 0.0744 10 5 9 -0.5088 0.1897 10 5 10 -0.6173 -0.0663 10 5 11 0.1644 -0.0953 10 6 0 -0.3367 0.0454 10 6 1 0.5863 0.0527 10 6 2 0.2168 0.0863 10 6 3 0.3573 0.1015 10 6 4 0.3437 -0.1751 10 6 5 -0.9999 -0.1204 10 6 6 -0.9389 0.0853 10 6 7 0.6853 0.0139 10 7 0 0.1985 0.0858 10 7 1 0.6083 -0.0470 11 -10 0 1.7054 -0.0213 11 -10 1 -0.8294 -0.0112 11 -9 0 -0.8283 -0.1215 11 -9 1 -2.8738 0.0241 11 -9 2 -0.8410 0.0755 11 -9 3 1.7076 -0.0863 11 -9 4 1.2334 -0.0293 11 -9 5 -0.9354 0.0955 11 -9 6 -0.4683 0.0657 11 -8 0 -1.2237 -0.0834 11 -8 1 -0.9691 0.0715 11 -8 2 1.0979 0.0470 11 -8 3 1.9044 -0.0211 11 -8 4 -0.5753 -0.0031 11 -8 5 -1.5213 0.0259 11 -8 6 0.3606 0.0357 11 -8 7 0.7917 -0.0541 11 -8 8 0.0901 -0.1008 11 -8 9 0.2845 0.0294 11 -7 0 0.3769 0.0198 11 -7 1 -0.7848 0.0588 11 -7 2 0.4833 0.0219 11 -7 3 0.3167 0.0237 11 -7 4 -1.0318 -0.0291 11 -7 5 -0.2411 -0.0341 11 -7 6 0.9675 0.0243 11 -7 7 1.1335 -0.0173 11 -7 8 0.2118 -0.0458 11 -7 9 -0.9393 0.0191 11 -7 10 -1.1742 0.0525 11 -7 11 -0.5620 0.0332 11 -6 0 -1.5791 0.0872 11 -6 1 -0.5842 -0.0226 11 -6 2 1.0069 -0.0155 11 -6 3 0.6070 0.0102 11 -6 4 0.6781 -0.0434 11 -6 5 0.1056 -0.0131 11 -6 6 0.2343 0.0308 11 -6 7 0.5653 0.0075 11 -6 8 -1.8573 -0.0148 11 -6 9 -1.6444 -0.0168 11 -6 10 0.7331 0.0238 11 -6 11 0.3030 0.0581 11 -6 12 0.7356 -0.0043 11 -6 13 1.0917 -0.0704 11 -5 0 0.3204 -0.0395 11 -5 1 2.2366 -0.1056 11 -5 2 1.0076 -0.0019 11 -5 3 0.4861 0.0304 11 -5 4 -0.1445 0.0159 11 -5 5 -1.9138 0.0056 11 -5 6 -0.4574 -0.0077 11 -5 7 -0.2518 0.0125 11 -5 8 -1.6178 0.0088 11 -5 9 1.4388 -0.0224 11 -5 10 2.0989 -0.0026 11 -5 11 -0.6229 0.0266 11 -5 12 0.1524 -0.0074 11 -5 13 0.3730 -0.0432 11 -5 14 -0.7273 -0.0065 11 -4 0 2.1810 -0.1093 11 -4 1 0.3396 -0.0009 11 -4 2 -1.7080 0.0462 11 -4 3 -0.4271 0.0255 11 -4 4 -0.5210 0.0265 11 -4 5 -1.4782 -0.0084 11 -4 6 0.4106 -0.0177 11 -4 7 0.6415 0.0112 11 -4 8 0.6159 -0.0104 11 -4 9 2.1307 -0.0340 11 -4 10 -0.1142 -0.0132 11 -4 11 -1.8095 0.0197 11 -4 12 -0.1628 0.0383 11 -4 13 0.0079 0.0164 11 -4 14 -0.0394 -0.0231 11 -3 0 -0.7907 0.0207 11 -3 1 -2.0001 0.0879 11 -3 2 -0.9883 -0.0001 11 -3 3 1.8762 0.0017 11 -3 4 0.3995 0.0201 11 -3 5 -1.2864 -0.0305 11 -3 6 0.6545 -0.0307 11 -3 7 1.1000 -0.0189 11 -3 8 0.9212 -0.0009 11 -3 9 -0.1162 0.0330 11 -3 10 -1.8216 0.0058 11 -3 11 -0.3588 0.0029 11 -3 12 0.3787 0.0321 11 -3 13 -0.2069 -0.0049 11 -3 14 0.7777 -0.0458 11 -3 15 0.2079 -0.0245 11 -2 0 -0.1979 0.1191 11 -2 1 0.2528 0.0274 11 -2 2 0.7403 -0.0522 11 -2 3 1.1971 -0.0148 11 -2 4 -0.8377 -0.0252 11 -2 5 -0.7896 -0.0141 11 -2 6 0.7789 0.0104 11 -2 7 1.1235 -0.0002 11 -2 8 0.1843 0.0347 11 -2 9 -1.7191 0.0194 11 -2 10 -0.6894 -0.0264 11 -2 11 1.2174 -0.0025 11 -2 12 -0.4729 0.0045 11 -2 13 -0.5792 0.0028 11 -2 14 1.3526 -0.0011 11 -1 0 2.3513 0.0182 11 -1 1 -0.6901 -0.0657 11 -1 2 -1.6381 -0.0192 11 -1 3 0.7144 -0.0059 11 -1 4 0.8196 -0.0037 11 -1 5 -0.1501 0.0333 11 -1 6 0.3493 0.0046 11 -1 7 0.3475 -0.0059 11 -1 8 -0.7158 0.0115 11 -1 9 -1.2050 0.0025 11 -1 10 0.1698 0.0127 11 -1 11 1.0861 -0.0133 11 -1 12 -0.7466 -0.0350 11 -1 13 -0.1557 0.0087 11 -1 14 1.7252 0.0074 11 0 0 0.2954 -0.0791 11 0 1 -3.3380 -0.0046 11 0 2 -0.1383 0.0456 11 0 3 3.0353 -0.0036 11 0 4 -0.1536 -0.0018 11 0 5 -0.6024 0.0108 11 0 6 0.2869 0.0065 11 0 7 -0.7771 0.0072 11 0 8 -0.1942 -0.0078 11 0 9 -0.3711 -0.0059 11 0 10 0.3389 -0.0125 11 0 11 1.0885 -0.0322 11 0 12 -0.8443 -0.0082 11 0 13 0.0051 0.0273 11 1 0 -1.4327 -0.0155 11 1 1 -1.7507 0.0454 11 1 2 2.5262 0.0212 11 1 3 0.9857 -0.0022 11 1 4 -1.0791 -0.0037 11 1 5 1.2356 -0.0122 11 1 6 -0.6062 -0.0067 11 1 7 -1.6716 -0.0174 11 1 8 0.4733 -0.0195 11 1 9 0.3737 0.0011 11 1 10 0.2262 0.0158 11 1 11 0.2069 0.0223 11 1 12 -0.4967 0.0034 11 2 0 -1.0266 0.0369 11 2 1 0.4661 0.0015 11 2 2 1.8211 -0.0110 11 2 3 -0.4155 0.0006 11 2 4 0.3435 -0.0398 11 2 5 0.5756 -0.0341 11 2 6 -2.3608 0.0126 11 2 7 -1.2513 0.0150 11 2 8 1.8305 0.0163 11 2 9 0.6561 0.0185 11 2 10 -0.5647 0.0108 11 2 11 0.3905 0.0001 11 3 0 -0.1289 0.0172 11 3 1 1.0032 -0.0480 11 3 2 0.3275 -0.0179 11 3 3 -0.6463 -0.0024 11 3 4 0.1643 -0.0165 11 3 5 -0.5186 0.0164 11 3 6 -1.7037 0.0196 11 3 7 0.7877 0.0068 11 3 8 1.8411 0.0176 11 4 0 0.6149 -0.0091 11 4 1 0.2734 -0.0187 11 4 2 -0.6217 -0.0011 11 4 3 -0.2406 -0.0022 11 4 4 0.4092 0.0116 11 4 5 -0.5005 0.0088 12 -7 0 0.6588 -0.0974 12 -7 1 -0.3539 -0.0021 12 -6 0 0.2118 -0.1357 12 -6 1 -0.9412 0.0491 12 -6 2 -0.8735 0.1451 12 -6 3 0.4189 0.0297 12 -6 4 0.3998 -0.1304 12 -5 0 -0.8838 0.0095 12 -5 1 -0.6935 0.1115 12 -5 2 -0.0786 0.0478 12 -5 3 0.2126 0.0134 12 -5 4 -0.0445 -0.0699 12 -5 5 0.4312 -0.0800 12 -5 6 0.3910 0.0540 12 -4 0 0.4589 0.1703 12 -4 1 1.1249 0.0061 12 -4 2 -0.1846 -0.0404 12 -4 3 -0.5482 0.0296 12 -4 4 0.7592 -0.0445 12 -4 5 0.9463 -0.0841 12 -4 6 -0.6210 0.0162 12 -4 7 -0.8181 0.0945 12 -3 0 2.2005 0.0032 12 -3 1 0.0378 -0.1366 12 -3 2 -1.5081 -0.0358 12 -3 3 0.2521 0.0267 12 -3 4 0.9430 -0.0189 12 -3 5 -0.1774 -0.0160 12 -3 6 -1.2015 0.0609 12 -3 7 -0.1645 0.0447 12 -2 0 0.3258 -0.1601 12 -2 1 -1.1752 -0.0620 12 -2 2 0.1729 0.0281 12 -2 3 0.8828 0.0322 12 -2 4 -0.0264 0.0214 12 -2 5 -0.4759 0.0239 12 -2 6 -0.4017 0.0105 12 -2 7 0.6011 -0.0445 12 -1 0 0.3186 -0.0852 12 -1 1 0.8027 0.0413 12 -1 2 0.6820 0.0277 12 -1 3 -0.1367 0.0479 12 -1 4 -0.4411 0.0421 12 -1 5 -0.4442 -0.0127 12 -1 6 0.0267 -0.0171 12 0 0 0.9132 0.0988 12 0 1 0.5895 0.0962 12 0 2 -0.1876 0.0055 12 0 3 -0.3625 0.0472 12 0 4 -0.6019 -0.0418 12 0 5 -0.1782 -0.0941 12 1 0 0.6544 0.1967 12 1 1 0.6226 -0.0587 12 1 2 -0.2070 -0.1364 0 0 0 0.0 0.0 ; _shelx_fab_checksum 31433 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 S001 S 1.19273(8) 0.23296(7) 0.71430(3) 0.0480(2) Uani 1 1 d . . . . . S002 S 0.29728(8) 0.77991(7) 0.28973(3) 0.0474(2) Uani 1 1 d . . . . . O1 O 1.7456(3) -0.0551(2) 0.94362(11) 0.0777(9) Uani 1 1 d . . . . . O2 O 1.9714(3) 0.6811(2) 0.95294(9) 0.0631(7) Uani 1 1 d . . . . . O3 O -0.4095(3) 0.3519(2) 0.03235(10) 0.0677(8) Uani 1 1 d . . . . . O003 O 1.3304(3) 0.5251(2) 0.71973(8) 0.0595(7) Uani 1 1 d . . . . . O4 O -0.2898(3) 1.0955(2) 0.08031(12) 0.0793(9) Uani 1 1 d . . . . . O004 O 1.1025(3) 0.4718(2) 0.65778(8) 0.0589(7) Uani 1 1 d . . . . . O5 O 0.1800(3) 0.4890(2) 0.26718(10) 0.0709(8) Uani 1 1 d . . . . . O6 O 0.4070(3) 0.5313(2) 0.33011(9) 0.0615(7) Uani 1 1 d . . . . . N008 N 0.7411(3) 0.2690(2) 0.56325(8) 0.0397(6) Uani 1 1 d . . . . . N009 N 0.7799(3) 0.7282(2) 0.42701(9) 0.0450(6) Uani 1 1 d . . . . . N00B N -0.1935(3) 0.7089(2) 0.12856(9) 0.0487(7) Uani 1 1 d . . . . . N00D N 1.6857(3) 0.3218(2) 0.87267(9) 0.0496(7) Uani 1 1 d . . . . . C00F C 0.9374(3) 0.8855(2) 0.44184(10) 0.0414(7) Uani 1 1 d . . . . . C00G C 0.8004(3) 0.2264(3) 0.59754(10) 0.0412(7) Uani 1 1 d . . . . . C00H C 0.5661(3) 0.1211(3) 0.55388(11) 0.0432(7) Uani 1 1 d . . . . . C00I C -0.2195(3) 0.8062(3) 0.11549(11) 0.0443(7) Uani 1 1 d . . . . . C00J C 0.0932(3) 0.6828(3) 0.23177(11) 0.0438(7) Uani 1 1 d . . . . . C00K C 1.0546(4) 0.9378(3) 0.46490(11) 0.0475(8) Uani 1 1 d . . . . . H00K H 1.090775 1.005631 0.457292 0.057 Uiso 1 1 calc R U . . . C00L C 0.8909(3) 0.7819(3) 0.45176(11) 0.0425(7) Uani 1 1 d . . . . . C00M C 0.6257(3) 0.2179(3) 0.53977(10) 0.0403(7) Uani 1 1 d . . . . . C00N C -0.2501(3) 0.6194(3) 0.10287(11) 0.0425(7) Uani 1 1 d . . . . . C00O C 1.1162(3) 0.8935(3) 0.49747(11) 0.0454(8) Uani 1 1 d . . . . . H00O H 1.194353 0.931029 0.512501 0.055 Uiso 1 1 calc R U . . . C00P C 1.4043(3) 0.3385(3) 0.76733(10) 0.0443(7) Uani 1 1 d . . . . . C00Q C 0.3947(3) 0.7090(3) 0.32062(11) 0.0450(8) Uani 1 1 d . . . . . C00R C 1.7016(3) 0.2251(3) 0.89162(11) 0.0455(8) Uani 1 1 d . . . . . C00S C 0.8665(4) 0.9320(3) 0.41026(11) 0.0475(8) Uani 1 1 d . . . . . H00S H 0.897640 1.001253 0.403284 0.057 Uiso 1 1 calc R U . . . C00T C 0.4511(3) 0.2074(3) 0.48142(11) 0.0463(8) Uani 1 1 d . . . . . C00U C 0.7438(3) 0.1268(3) 0.60856(11) 0.0463(8) Uani 1 1 d . . . . . H00U H 0.787282 0.094132 0.631030 0.056 Uiso 1 1 calc R U . . . C00V C 0.7071(3) 0.7747(3) 0.39739(11) 0.0447(7) Uani 1 1 d . . . . . N00W N 1.3205(4) 0.8576(3) 0.59318(12) 0.0712(10) Uani 1 1 d . . . . . C00X C 0.1970(3) 0.6730(3) 0.26520(11) 0.0444(8) Uani 1 1 d . . . . . C00Y C 1.0670(3) 0.7921(3) 0.50976(11) 0.0442(7) Uani 1 1 d . . . . . C00Z C 1.7586(3) 0.4127(3) 0.89376(11) 0.0451(8) Uani 1 1 d . . . . . C010 C 0.0006(3) 0.7839(3) 0.17665(11) 0.0464(8) Uani 1 1 d . . . . . H010 H 0.004587 0.847283 0.162407 0.056 Uiso 1 1 calc R U . . . C011 C 0.7986(3) 0.3752(3) 0.55096(11) 0.0449(8) Uani 1 1 d . . . . . H01A H 0.782848 0.381458 0.519668 0.054 Uiso 1 1 calc R U . . . H01B H 0.895024 0.388476 0.558953 0.054 Uiso 1 1 calc R U . . . C012 C 0.4440(3) 0.0723(3) 0.53306(11) 0.0498(8) Uani 1 1 d . . . . . H012 H 0.400752 0.009067 0.543345 0.060 Uiso 1 1 calc R U . . . C013 C 0.5889(3) 0.7165(3) 0.37357(11) 0.0457(8) Uani 1 1 d . . . . . H013 H 0.569018 0.644280 0.376859 0.055 Uiso 1 1 calc R U . . . C014 C -0.1069(3) 0.6117(3) 0.18709(11) 0.0467(8) Uani 1 1 d . . . . . H014 H -0.178062 0.556156 0.180109 0.056 Uiso 1 1 calc R U . . . C015 C 0.9925(3) 0.2435(3) 0.65163(11) 0.0460(8) Uani 1 1 d . . . . . H015 H 0.972348 0.171216 0.654661 0.055 Uiso 1 1 calc R U . . . C016 C 0.7529(4) 0.8793(3) 0.38924(11) 0.0484(8) Uani 1 1 d . . . . . H016 H 0.703694 0.913337 0.368758 0.058 Uiso 1 1 calc R U . . . C017 C 0.9137(3) 0.2851(3) 0.62243(11) 0.0465(8) Uani 1 1 d . . . . . H017 H 0.934344 0.356950 0.618132 0.056 Uiso 1 1 calc R U . . . C018 C 1.5943(3) 0.3269(3) 0.83698(11) 0.0457(8) Uani 1 1 d . . . . . C019 C 0.5071(3) 0.7606(3) 0.34725(11) 0.0449(8) Uani 1 1 d . . . . . H019 H 0.525668 0.833343 0.346208 0.054 Uiso 1 1 calc R U . . . C01A C 1.8302(4) 0.5136(3) 0.95838(11) 0.0495(8) Uani 1 1 d . . . . . H01C H 1.831177 0.520686 0.988405 0.059 Uiso 1 1 calc R U . . . C01B C -0.1711(3) 0.5502(3) 0.09198(11) 0.0468(8) Uani 1 1 d . . . . . H01F H -0.078989 0.563972 0.100422 0.056 Uiso 1 1 calc R U . . . C01C C 1.4547(3) 0.2497(3) 0.77557(11) 0.0485(8) Uani 1 1 d . . . . . H01D H 1.423295 0.191305 0.757367 0.058 Uiso 1 1 calc R U . . . C01D C -0.1000(3) 0.7020(3) 0.16416(11) 0.0432(7) Uani 1 1 d . . . . . C01E C 0.3873(3) 0.1144(3) 0.49853(12) 0.0511(9) Uani 1 1 d . . . . . H01E H 0.303570 0.081301 0.485541 0.061 Uiso 1 1 calc R U . . . C01F C 0.9548(3) 0.7363(3) 0.48513(11) 0.0468(8) Uani 1 1 d . . . . . H01G H 0.922805 0.666738 0.491539 0.056 Uiso 1 1 calc R U . . . C01G C 0.3490(3) 0.6072(3) 0.31196(11) 0.0485(8) Uani 1 1 d . . . . . C01H C -0.3619(4) 0.4425(3) 0.05519(11) 0.0480(8) Uani 1 1 d . . . . . C01I C -0.0109(3) 0.6023(3) 0.22000(11) 0.0471(8) Uani 1 1 d . . . . . H01I H -0.016310 0.539641 0.234807 0.057 Uiso 1 1 calc R U . . . C01J C 1.2993(3) 0.3430(3) 0.73300(11) 0.0450(8) Uani 1 1 d . . . . . C01K C 0.5681(3) 0.2587(3) 0.50360(11) 0.0445(7) Uani 1 1 d . . . . . H01K H 0.609492 0.323139 0.493766 0.053 Uiso 1 1 calc R U . . . C01L C 1.1546(3) 0.4015(3) 0.68168(10) 0.0452(8) Uani 1 1 d . . . . . C01M C -0.2359(4) 0.8791(3) 0.14524(12) 0.0510(8) Uani 1 1 d . . . . . H01M H -0.231727 0.863514 0.174675 0.061 Uiso 1 1 calc R U . . . C01N C 1.8266(4) 0.2072(3) 0.90323(11) 0.0512(8) Uani 1 1 d . . . . . H01N H 1.900656 0.258708 0.899046 0.061 Uiso 1 1 calc R U . . . C01O C 1.8290(3) 0.4905(3) 0.87132(12) 0.0502(8) Uani 1 1 d . . . . . H01O H 1.830366 0.482390 0.841439 0.060 Uiso 1 1 calc R U . . . C01P C -0.3821(4) 0.6003(3) 0.08859(11) 0.0492(8) Uani 1 1 d . . . . . H01P H -0.435643 0.647684 0.095407 0.059 Uiso 1 1 calc R U . . . C01Q C -0.2291(4) 0.8310(3) 0.07265(12) 0.0510(8) Uani 1 1 d . . . . . H01Q H -0.218741 0.781759 0.051930 0.061 Uiso 1 1 calc R U . . . C01R C 1.8968(4) 0.5790(3) 0.89177(13) 0.0534(9) Uani 1 1 d . . . . . H01R H 1.942793 0.632319 0.875958 0.064 Uiso 1 1 calc R U . . . C01S C -0.2287(3) 0.4615(3) 0.06874(12) 0.0501(8) Uani 1 1 d . . . . . H01S H -0.176072 0.413303 0.062083 0.060 Uiso 1 1 calc R U . . . C01T C 0.0954(3) 0.7738(3) 0.20983(12) 0.0496(8) Uani 1 1 d . . . . . H01T H 0.163836 0.830720 0.217793 0.060 Uiso 1 1 calc R U . . . C01U C 1.5477(4) 0.4183(3) 0.82825(11) 0.0490(8) Uani 1 1 d . . . . . H01U H 1.580657 0.477154 0.846075 0.059 Uiso 1 1 calc R U . . . C01V C 1.8980(4) 0.5903(3) 0.93584(12) 0.0502(8) Uani 1 1 d . . . . . C01W C 1.1024(3) 0.2980(3) 0.67818(11) 0.0459(8) Uani 1 1 d . . . . . C01X C -0.4382(4) 0.5128(3) 0.06438(12) 0.0517(9) Uani 1 1 d . . . . . H01X H -0.529064 0.501335 0.054149 0.062 Uiso 1 1 calc R U . . . C01Y C 0.3933(4) 0.2463(3) 0.44348(12) 0.0541(9) Uani 1 1 d . . . . . C01Z C 1.1318(4) 0.7484(3) 0.54501(12) 0.0516(8) Uani 1 1 d . . . . . C020 C 0.2369(4) 0.5859(3) 0.28112(12) 0.0508(8) Uani 1 1 d . . . . . C021 C 1.2648(3) 0.4255(3) 0.71230(11) 0.0471(8) Uani 1 1 d . . . . . C022 C 1.5483(4) 0.2431(3) 0.80914(12) 0.0505(8) Uani 1 1 d . . . . . H022 H 1.581696 0.181453 0.813326 0.061 Uiso 1 1 calc R U . . . C023 C 0.6287(3) 0.0754(3) 0.58814(11) 0.0465(8) Uani 1 1 d . . . . . H023 H 0.591081 0.008979 0.597022 0.056 Uiso 1 1 calc R U . . . N024 N 1.0534(4) 0.5596(3) 0.56188(14) 0.0810(12) Uani 1 1 d . . . . . C025 C -0.2536(4) 0.9266(3) 0.05934(13) 0.0549(9) Uani 1 1 d . . . . . H025 H -0.261545 0.941957 0.029895 0.066 Uiso 1 1 calc R U . . . C026 C 1.7603(3) 0.4259(3) 0.93731(11) 0.0490(8) Uani 1 1 d . . . . . H026 H 1.712450 0.373486 0.953097 0.059 Uiso 1 1 calc R U . . . C027 C 1.5951(4) 0.1515(3) 0.89893(12) 0.0545(9) Uani 1 1 d . . . . . H027 H 1.508505 0.164490 0.892170 0.065 Uiso 1 1 calc R U . . . C028 C -0.2660(4) 0.9982(3) 0.08959(14) 0.0574(9) Uani 1 1 d . . . . . C029 C 1.4548(4) 0.4242(3) 0.79429(11) 0.0487(8) Uani 1 1 d . . . . . H029 H 1.424709 0.486928 0.789067 0.058 Uiso 1 1 calc R U . . . N02A N 0.5208(4) 0.3997(3) 0.40589(12) 0.0772(11) Uani 1 1 d . . . . . C02B C 1.2356(4) 0.8069(3) 0.57157(12) 0.0539(9) Uani 1 1 d . . . . . C02C C 1.8458(4) 0.1152(3) 0.92089(12) 0.0532(9) Uani 1 1 d . . . . . H02C H 1.932553 0.103798 0.928819 0.064 Uiso 1 1 calc R U . . . C02D C 1.6129(4) 0.0589(3) 0.91599(14) 0.0605(10) Uani 1 1 d . . . . . H02D H 1.538495 0.007793 0.920271 0.073 Uiso 1 1 calc R U . . . C02E C -0.2582(4) 0.9742(3) 0.13209(14) 0.0610(10) Uani 1 1 d . . . . . H02P H -0.268403 1.023794 0.152689 0.073 Uiso 1 1 calc R U . . . C02F C 1.7392(4) 0.0400(3) 0.92699(13) 0.0572(9) Uani 1 1 d . . . . . C02G C 0.4633(4) 0.3301(3) 0.42239(13) 0.0590(10) Uani 1 1 d . . . . . C02H C 1.0894(4) 0.6454(3) 0.55490(14) 0.0613(10) Uani 1 1 d . . . . . C02I C 0.7471(4) 0.6146(3) 0.43321(13) 0.0571(9) Uani 1 1 d . . . . . H02Q H 0.700246 0.580686 0.406567 0.069 Uiso 1 1 calc R U . . . H02R H 0.829584 0.587667 0.439574 0.069 Uiso 1 1 calc R U . . . C02J C 0.7379(4) 0.4540(3) 0.57290(15) 0.0622(10) Uani 1 1 d . . . . . H02A H 0.777504 0.522985 0.564531 0.093 Uiso 1 1 calc R U . . . H02B H 0.754217 0.448153 0.603873 0.093 Uiso 1 1 calc R U . . . H02E H 0.642783 0.441738 0.564488 0.093 Uiso 1 1 calc R U . . . C02K C 0.2720(4) 0.1965(4) 0.42303(14) 0.0659(11) Uani 1 1 d . . . . . N02L N 0.1710(4) 0.1553(4) 0.40700(14) 0.0954(15) Uani 1 1 d . . . . . C02M C 0.6637(4) 0.5902(4) 0.46848(16) 0.0703(11) Uani 1 1 d . . . . . H02S H 0.579393 0.612408 0.461276 0.105 Uiso 1 1 calc R U . . . H02T H 0.708537 0.626027 0.494623 0.105 Uiso 1 1 calc R U . . . H02U H 0.647954 0.516006 0.472915 0.105 Uiso 1 1 calc R U . . . C02N C 1.3004(5) 0.5900(3) 0.68439(15) 0.0734(13) Uani 1 1 d . . . . . H02F H 1.344424 0.572964 0.659598 0.088 Uiso 1 1 calc R U . . . H02G H 1.335270 0.662753 0.692622 0.088 Uiso 1 1 calc R U . . . C02O C 1.9801(5) 0.6922(4) 0.99811(14) 0.0753(13) Uani 1 1 d . . . . . H02H H 2.030790 0.760139 1.006943 0.113 Uiso 1 1 calc R U . . . H02I H 2.024163 0.639126 1.011360 0.113 Uiso 1 1 calc R U . . . H02J H 1.891334 0.684896 1.007129 0.113 Uiso 1 1 calc R U . . . C02P C -0.5480(5) 0.3162(4) 0.02729(17) 0.0764(13) Uani 1 1 d . . . . . H02V H -0.590374 0.363607 0.009433 0.115 Uiso 1 1 calc R U . . . H02W H -0.581527 0.312523 0.055304 0.115 Uiso 1 1 calc R U . . . H02X H -0.567475 0.247813 0.013660 0.115 Uiso 1 1 calc R U . . . C02Q C 1.1556(5) 0.5758(3) 0.67210(16) 0.0728(13) Uani 1 1 d . . . . . H02K H 1.111511 0.592602 0.696900 0.087 Uiso 1 1 calc R U . . . H02L H 1.137901 0.623476 0.649031 0.087 Uiso 1 1 calc R U . . . C02R C 0.3423(5) 0.4309(3) 0.31623(17) 0.0820(15) Uani 1 1 d . . . . . H02Y H 0.274828 0.406087 0.335707 0.098 Uiso 0.519(17) 1 calc R U P A 1 H H 0.407802 0.385047 0.319156 0.098 Uiso 0.519(17) 1 calc R U P A 1 HA H 0.391206 0.408521 0.293649 0.098 Uiso 0.481(17) 1 calc R U P A 2 HB H 0.351257 0.384601 0.340501 0.098 Uiso 0.481(17) 1 calc R U P A 2 C02S C -0.2924(7) 1.1238(4) 0.0365(2) 0.106(2) Uani 1 1 d . . . . . H02Z H -0.215518 1.106498 0.024559 0.159 Uiso 1 1 calc R U . . . HC H -0.290421 1.197761 0.034445 0.159 Uiso 1 1 calc R U . . . HD H -0.373073 1.086399 0.020567 0.159 Uiso 1 1 calc R U . . . C02T C 1.8723(6) -0.0837(4) 0.9479(2) 0.0971(18) Uani 1 1 d . . . . . H02M H 1.862808 -0.156577 0.954729 0.146 Uiso 1 1 calc R U . . . H02N H 1.928926 -0.042385 0.970751 0.146 Uiso 1 1 calc R U . . . H02O H 1.912034 -0.071808 0.920991 0.146 Uiso 1 1 calc R U . . . C30 C 0.2793(11) 0.4206(7) 0.2731(3) 0.062(3) Uani 0.519(17) 1 d . . P A 1 H30A H 0.235448 0.348387 0.267089 0.075 Uiso 0.519(17) 1 calc R U P A 1 H30B H 0.346352 0.439118 0.252853 0.075 Uiso 0.519(17) 1 calc R U P A 1 C31 C 0.2088(15) 0.4148(9) 0.3005(6) 0.097(6) Uani 0.481(17) 1 d . . P A 2 H31A H 0.155545 0.420782 0.324397 0.116 Uiso 0.481(17) 1 calc R U P A 2 H31B H 0.182183 0.344157 0.288378 0.116 Uiso 0.481(17) 1 calc R U P A 2 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 0.0425(4) 0.0551(5) 0.0426(5) 0.0031(4) -0.0063(3) 0.0052(4) S002 0.0409(4) 0.0557(5) 0.0435(5) 0.0018(4) -0.0050(3) 0.0087(4) O1 0.078(2) 0.0627(18) 0.091(2) 0.0192(16) -0.0127(17) 0.0221(16) O2 0.0644(17) 0.0553(15) 0.0671(18) -0.0088(13) -0.0076(14) 0.0122(13) O3 0.0650(17) 0.0560(16) 0.0776(19) -0.0150(14) -0.0094(15) 0.0090(14) O003 0.0605(16) 0.0565(15) 0.0536(15) 0.0005(12) -0.0137(12) 0.0008(13) O4 0.086(2) 0.0551(17) 0.098(2) 0.0103(16) -0.0013(19) 0.0226(16) O004 0.0658(16) 0.0531(15) 0.0525(15) 0.0029(12) -0.0151(13) 0.0087(13) O5 0.0709(18) 0.0543(16) 0.080(2) -0.0045(14) -0.0328(16) 0.0139(14) O6 0.0644(16) 0.0542(15) 0.0619(16) 0.0031(12) -0.0231(13) 0.0166(13) N008 0.0353(13) 0.0429(14) 0.0377(14) 0.0017(11) 0.0004(11) 0.0009(11) N009 0.0346(13) 0.0422(15) 0.0546(17) 0.0023(12) -0.0098(12) 0.0056(12) N00B 0.0483(16) 0.0506(17) 0.0452(16) -0.0016(13) -0.0132(13) 0.0133(13) N00D 0.0457(16) 0.0532(17) 0.0457(16) 0.0040(13) -0.0104(13) 0.0063(13) C00F 0.0385(16) 0.0425(17) 0.0410(17) 0.0009(13) 0.0017(13) 0.0033(14) C00G 0.0369(16) 0.0474(18) 0.0379(17) -0.0029(14) 0.0005(13) 0.0060(14) C00H 0.0395(17) 0.0476(18) 0.0409(18) 0.0007(14) 0.0055(14) 0.0033(14) C00I 0.0390(16) 0.0501(19) 0.0441(18) 0.0013(14) -0.0065(14) 0.0144(15) C00J 0.0367(16) 0.054(2) 0.0412(18) 0.0004(15) 0.0011(14) 0.0122(15) C00K 0.0480(19) 0.0440(18) 0.048(2) 0.0019(15) 0.0006(15) 0.0037(15) C00L 0.0363(16) 0.0436(18) 0.0460(18) 0.0025(14) -0.0027(14) 0.0068(14) C00M 0.0333(15) 0.0457(17) 0.0398(17) -0.0043(13) 0.0017(13) 0.0032(13) C00N 0.0384(16) 0.0476(18) 0.0421(18) -0.0009(14) -0.0013(14) 0.0131(14) C00O 0.0361(16) 0.0449(18) 0.051(2) -0.0002(15) -0.0036(14) 0.0005(14) C00P 0.0373(16) 0.057(2) 0.0377(17) 0.0011(14) -0.0002(13) 0.0079(15) C00Q 0.0408(17) 0.052(2) 0.0413(18) 0.0044(15) -0.0033(14) 0.0105(15) C00R 0.0384(17) 0.055(2) 0.0421(18) 0.0010(15) -0.0034(14) 0.0110(15) C00S 0.0502(19) 0.0409(18) 0.050(2) 0.0033(15) -0.0001(16) 0.0063(15) C00T 0.0394(17) 0.0483(19) 0.0477(19) -0.0014(15) -0.0024(14) 0.0029(15) C00U 0.0460(18) 0.0497(19) 0.0409(18) 0.0053(14) -0.0019(14) 0.0061(15) C00V 0.0392(17) 0.0496(19) 0.0434(18) 0.0016(15) -0.0010(14) 0.0066(15) N00W 0.068(2) 0.071(2) 0.062(2) 0.0040(17) -0.0270(18) -0.0006(19) C00X 0.0354(16) 0.056(2) 0.0399(17) 0.0006(15) -0.0035(13) 0.0073(15) C00Y 0.0349(16) 0.0488(19) 0.0463(19) 0.0041(15) -0.0009(14) 0.0035(14) C00Z 0.0350(16) 0.055(2) 0.0444(18) -0.0022(15) -0.0067(14) 0.0116(15) C010 0.0389(17) 0.0519(19) 0.0473(19) 0.0041(15) -0.0020(14) 0.0095(15) C011 0.0384(16) 0.0463(18) 0.0463(19) 0.0035(14) -0.0007(14) 0.0014(14) C012 0.0420(18) 0.051(2) 0.049(2) 0.0019(16) -0.0075(15) -0.0035(16) C013 0.0408(17) 0.0495(19) 0.0428(18) -0.0035(15) -0.0072(14) 0.0043(15) C014 0.0401(17) 0.0504(19) 0.0472(19) 0.0034(15) 0.0000(15) 0.0046(15) C015 0.0427(18) 0.0502(19) 0.0422(18) -0.0015(15) 0.0001(15) 0.0038(15) C016 0.0469(19) 0.052(2) 0.0446(19) 0.0032(15) -0.0062(15) 0.0112(16) C017 0.0391(17) 0.057(2) 0.0387(17) -0.0023(15) -0.0037(14) 0.0009(15) C018 0.0375(16) 0.058(2) 0.0398(18) 0.0014(15) -0.0048(14) 0.0099(15) C019 0.0398(17) 0.054(2) 0.0403(18) 0.0007(15) -0.0041(14) 0.0101(15) C01A 0.0495(19) 0.064(2) 0.0382(18) 0.0003(16) -0.0023(15) 0.0219(18) C01B 0.0386(17) 0.057(2) 0.0455(19) 0.0004(15) 0.0008(14) 0.0122(15) C01C 0.0419(17) 0.059(2) 0.0430(19) -0.0056(15) -0.0008(14) 0.0086(16) C01D 0.0356(16) 0.054(2) 0.0402(17) 0.0023(14) -0.0013(13) 0.0123(15) C01E 0.0344(16) 0.061(2) 0.051(2) -0.0017(17) -0.0054(15) -0.0044(16) C01F 0.0375(16) 0.0459(19) 0.052(2) 0.0028(15) -0.0051(15) -0.0009(14) C01G 0.0446(18) 0.061(2) 0.0388(18) 0.0053(15) -0.0075(14) 0.0134(17) C01H 0.053(2) 0.0423(18) 0.0476(19) -0.0007(14) -0.0009(16) 0.0084(16) C01I 0.0449(18) 0.056(2) 0.0405(18) 0.0034(15) 0.0003(14) 0.0105(16) C01J 0.0383(16) 0.059(2) 0.0380(17) 0.0010(15) 0.0022(14) 0.0099(15) C01K 0.0392(17) 0.0414(17) 0.0487(19) 0.0019(14) -0.0055(14) 0.0021(14) C01L 0.0468(18) 0.053(2) 0.0344(17) 0.0052(14) -0.0028(14) 0.0090(16) C01M 0.0463(19) 0.056(2) 0.050(2) -0.0049(16) -0.0051(16) 0.0153(17) C01N 0.0436(18) 0.062(2) 0.047(2) -0.0013(17) -0.0003(15) 0.0101(17) C01O 0.0420(18) 0.063(2) 0.0442(19) 0.0044(16) 0.0034(15) 0.0073(17) C01P 0.0452(18) 0.056(2) 0.049(2) -0.0002(16) 0.0010(15) 0.0177(16) C01Q 0.0482(19) 0.059(2) 0.047(2) -0.0006(16) -0.0017(16) 0.0160(17) C01R 0.0431(18) 0.060(2) 0.058(2) 0.0084(18) 0.0012(16) 0.0124(17) C01S 0.0421(18) 0.054(2) 0.056(2) -0.0034(16) -0.0008(15) 0.0147(16) C01T 0.0419(18) 0.053(2) 0.051(2) 0.0014(16) -0.0025(15) 0.0056(16) C01U 0.0492(19) 0.053(2) 0.0420(18) -0.0019(15) -0.0064(15) 0.0082(16) C01V 0.0452(18) 0.053(2) 0.052(2) -0.0093(16) -0.0088(16) 0.0164(16) C01W 0.0401(17) 0.057(2) 0.0390(18) 0.0028(15) 0.0016(14) 0.0070(16) C01X 0.0386(17) 0.060(2) 0.055(2) -0.0006(17) -0.0026(15) 0.0109(16) C01Y 0.0460(19) 0.056(2) 0.053(2) 0.0029(17) -0.0109(16) 0.0003(17) C01Z 0.0446(18) 0.053(2) 0.052(2) 0.0040(16) -0.0059(16) 0.0016(16) C020 0.0462(19) 0.056(2) 0.047(2) -0.0024(16) -0.0102(15) 0.0087(17) C021 0.0453(18) 0.052(2) 0.0395(18) -0.0019(15) -0.0037(14) 0.0012(16) C022 0.0466(19) 0.056(2) 0.050(2) -0.0039(16) -0.0024(16) 0.0158(16) C023 0.0474(18) 0.0429(18) 0.0463(19) 0.0026(14) 0.0019(15) 0.0024(15) N024 0.067(2) 0.072(3) 0.093(3) 0.027(2) -0.017(2) -0.003(2) C025 0.050(2) 0.058(2) 0.059(2) 0.0113(18) 0.0054(17) 0.0185(17) C026 0.0419(18) 0.058(2) 0.047(2) 0.0039(16) -0.0028(15) 0.0126(16) C027 0.0410(18) 0.066(2) 0.057(2) 0.0079(18) 0.0023(16) 0.0137(17) C028 0.049(2) 0.050(2) 0.073(3) 0.0071(18) 0.0001(18) 0.0120(17) C029 0.0472(19) 0.054(2) 0.0446(19) -0.0005(15) -0.0034(15) 0.0126(16) N02A 0.077(3) 0.081(3) 0.064(2) 0.019(2) -0.013(2) 0.002(2) C02B 0.048(2) 0.058(2) 0.052(2) 0.0043(17) -0.0061(17) 0.0076(17) C02C 0.0430(18) 0.064(2) 0.055(2) -0.0015(17) -0.0023(16) 0.0206(17) C02D 0.046(2) 0.063(2) 0.071(3) 0.012(2) 0.0008(18) 0.0073(18) C02E 0.052(2) 0.058(2) 0.073(3) -0.015(2) -0.0033(19) 0.0172(18) C02F 0.057(2) 0.058(2) 0.058(2) 0.0070(18) -0.0035(18) 0.0201(19) C02G 0.056(2) 0.066(3) 0.050(2) 0.0042(19) -0.0132(18) 0.006(2) C02H 0.051(2) 0.065(3) 0.063(2) 0.014(2) -0.0093(18) 0.0040(19) C02I 0.051(2) 0.048(2) 0.067(2) -0.0007(17) -0.0092(18) 0.0021(17) C02J 0.051(2) 0.050(2) 0.086(3) -0.0010(19) 0.014(2) 0.0077(18) C02K 0.056(2) 0.078(3) 0.056(2) 0.017(2) -0.0120(19) 0.001(2) N02L 0.069(3) 0.114(3) 0.080(3) 0.021(2) -0.033(2) -0.020(2) C02M 0.057(2) 0.069(3) 0.081(3) 0.002(2) 0.003(2) 0.003(2) C02N 0.083(3) 0.059(2) 0.065(3) 0.013(2) -0.019(2) -0.009(2) C02O 0.092(3) 0.066(3) 0.066(3) -0.019(2) -0.022(2) 0.028(2) C02P 0.068(3) 0.066(3) 0.086(3) -0.007(2) -0.014(2) -0.002(2) C02Q 0.087(3) 0.049(2) 0.074(3) 0.004(2) -0.023(2) 0.007(2) C02R 0.089(3) 0.057(3) 0.093(4) -0.004(2) -0.039(3) 0.018(2) C02S 0.134(5) 0.076(3) 0.120(5) 0.043(3) 0.028(4) 0.043(4) C02T 0.091(4) 0.086(4) 0.122(5) 0.009(3) -0.014(3) 0.051(3) C30 0.068(6) 0.056(5) 0.063(6) -0.001(4) -0.010(5) 0.022(4) C31 0.088(9) 0.068(6) 0.118(13) 0.031(7) -0.046(9) 0.005(6) 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 C01J S001 C01W 93.58(17) . . ? C00X S002 C00Q 93.95(17) . . ? C02F O1 C02T 116.5(4) . . ? C01V O2 C02O 115.8(4) . . ? C01H O3 C02P 117.9(3) . . ? C021 O003 C02N 111.0(3) . . ? C028 O4 C02S 116.6(4) . . ? C01L O004 C02Q 112.8(3) . . ? C020 O5 C30 109.4(4) . . ? C020 O5 C31 109.2(6) . . ? C01G O6 C02R 113.5(3) . . ? C00G N008 C00M 122.4(3) . . ? C00G N008 C011 119.1(3) . . ? C00M N008 C011 118.5(3) . . ? C00L N009 C02I 116.6(3) . . ? C00V N009 C00L 122.5(3) . . ? C00V N009 C02I 120.8(3) . . ? C00I N00B C00N 119.5(3) . . ? C00I N00B C01D 120.1(3) . . ? C01D N00B C00N 120.0(3) . . ? C00Z N00D C00R 117.1(3) . . ? C018 N00D C00R 121.8(3) . . ? C018 N00D C00Z 120.9(3) . . ? C00K C00F C00L 118.1(3) . . ? C00S C00F C00K 122.7(3) . . ? C00S C00F C00L 119.3(3) . . ? N008 C00G C00U 117.9(3) . . ? N008 C00G C017 120.2(3) . . ? C00U C00G C017 121.9(3) . . ? C012 C00H C00M 119.0(3) . . ? C023 C00H C00M 119.8(3) . . ? C023 C00H C012 121.3(3) . . ? C01M C00I N00B 120.8(3) . . ? C01Q C00I N00B 120.9(3) . . ? C01Q C00I C01M 118.3(3) . . ? C01I C00J C00X 122.0(3) . . ? C01T C00J C00X 120.7(3) . . ? C01T C00J C01I 117.3(3) . . ? C00F C00K H00K 119.3 . . ? C00O C00K C00F 121.5(3) . . ? C00O C00K H00K 119.3 . . ? N009 C00L C00F 118.0(3) . . ? C01F C00L N009 121.7(3) . . ? C01F C00L C00F 120.2(3) . . ? N008 C00M C00H 118.0(3) . . ? C01K C00M N008 122.7(3) . . ? C01K C00M C00H 119.3(3) . . ? C01B C00N N00B 120.1(3) . . ? C01P C00N N00B 120.6(3) . . ? C01P C00N C01B 119.3(3) . . ? C00K C00O H00O 119.3 . . ? C00K C00O C00Y 121.4(3) . . ? C00Y C00O H00O 119.3 . . ? C01C C00P C01J 122.1(3) . . ? C01C C00P C029 117.3(3) . . ? C029 C00P C01J 120.5(3) . . ? C019 C00Q S002 119.8(3) . . ? C01G C00Q S002 109.0(2) . . ? C01G C00Q C019 131.1(3) . . ? C01N C00R N00D 119.1(3) . . ? C027 C00R N00D 121.6(3) . . ? C027 C00R C01N 119.3(3) . . ? C00F C00S H00S 119.6 . . ? C016 C00S C00F 120.8(3) . . ? C016 C00S H00S 119.6 . . ? C01E C00T C01Y 119.8(3) . . ? C01K C00T C01E 117.8(3) . . ? C01K C00T C01Y 122.4(3) . . ? C00G C00U H00U 118.9 . . ? C023 C00U C00G 122.2(3) . . ? C023 C00U H00U 118.9 . . ? N009 C00V C013 120.6(3) . . ? N009 C00V C016 118.0(3) . . ? C016 C00V C013 121.3(3) . . ? C00J C00X S002 121.1(3) . . ? C020 C00X S002 109.4(3) . . ? C020 C00X C00J 129.4(3) . . ? C00O C00Y C01Z 120.2(3) . . ? C01F C00Y C00O 117.7(3) . . ? C01F C00Y C01Z 122.0(3) . . ? C01O C00Z N00D 121.2(3) . . ? C026 C00Z N00D 120.5(3) . . ? C026 C00Z C01O 118.2(3) . . ? C01D C010 H010 119.8 . . ? C01D C010 C01T 120.3(3) . . ? C01T C010 H010 119.8 . . ? N008 C011 H01A 109.5 . . ? N008 C011 H01B 109.5 . . ? N008 C011 C02J 110.9(3) . . ? H01A C011 H01B 108.1 . . ? C02J C011 H01A 109.5 . . ? C02J C011 H01B 109.5 . . ? C00H C012 H012 119.5 . . ? C01E C012 C00H 120.9(3) . . ? C01E C012 H012 119.5 . . ? C00V C013 H013 118.6 . . ? C019 C013 C00V 122.8(3) . . ? C019 C013 H013 118.6 . . ? C01D C014 H014 119.7 . . ? C01I C014 H014 119.7 . . ? C01I C014 C01D 120.6(3) . . ? C017 C015 H015 116.9 . . ? C017 C015 C01W 126.1(3) . . ? C01W C015 H015 116.9 . . ? C00S C016 C00V 121.1(3) . . ? C00S C016 H016 119.5 . . ? C00V C016 H016 119.5 . . ? C00G C017 H017 118.2 . . ? C015 C017 C00G 123.7(3) . . ? C015 C017 H017 118.2 . . ? C01U C018 N00D 120.2(3) . . ? C022 C018 N00D 121.9(3) . . ? C022 C018 C01U 118.0(3) . . ? C00Q C019 H019 116.7 . . ? C013 C019 C00Q 126.5(3) . . ? C013 C019 H019 116.7 . . ? C01V C01A H01C 120.1 . . ? C01V C01A C026 119.8(3) . . ? C026 C01A H01C 120.1 . . ? C00N C01B H01F 120.3 . . ? C01S C01B C00N 119.3(3) . . ? C01S C01B H01F 120.3 . . ? C00P C01C H01D 118.7 . . ? C022 C01C C00P 122.5(3) . . ? C022 C01C H01D 118.7 . . ? C010 C01D N00B 121.1(3) . . ? C010 C01D C014 118.4(3) . . ? C014 C01D N00B 120.5(3) . . ? C00T C01E H01E 119.5 . . ? C012 C01E C00T 121.1(3) . . ? C012 C01E H01E 119.5 . . ? C00L C01F C00Y 120.8(3) . . ? C00L C01F H01G 119.6 . . ? C00Y C01F H01G 119.6 . . ? O6 C01G C020 122.2(3) . . ? C00Q C01G O6 123.4(3) . . ? C00Q C01G C020 114.4(3) . . ? C01S C01H O3 116.1(3) . . ? C01X C01H O3 124.1(3) . . ? C01X C01H C01S 119.8(3) . . ? C00J C01I H01I 119.3 . . ? C014 C01I C00J 121.4(3) . . ? C014 C01I H01I 119.3 . . ? C00P C01J S001 120.6(3) . . ? C021 C01J S001 109.5(3) . . ? C021 C01J C00P 129.9(3) . . ? C00M C01K C00T 121.6(3) . . ? C00M C01K H01K 119.2 . . ? C00T C01K H01K 119.2 . . ? O004 C01L C01W 122.2(3) . . ? O004 C01L C021 124.4(3) . . ? C01W C01L C021 113.4(3) . . ? C00I C01M H01M 119.9 . . ? C02E C01M C00I 120.1(4) . . ? C02E C01M H01M 119.9 . . ? C00R C01N H01N 119.6 . . ? C00R C01N C02C 120.8(4) . . ? C02C C01N H01N 119.6 . . ? C00Z C01O H01O 119.6 . . ? C01R C01O C00Z 120.9(3) . . ? C01R C01O H01O 119.6 . . ? C00N C01P H01P 119.5 . . ? C00N C01P C01X 120.9(3) . . ? C01X C01P H01P 119.5 . . ? C00I C01Q H01Q 119.2 . . ? C00I C01Q C025 121.5(3) . . ? C025 C01Q H01Q 119.2 . . ? C01O C01R H01R 120.1 . . ? C01O C01R C01V 119.8(4) . . ? C01V C01R H01R 120.1 . . ? C01B C01S H01S 119.7 . . ? C01H C01S C01B 120.7(3) . . ? C01H C01S H01S 119.7 . . ? C00J C01T H01T 119.0 . . ? C010 C01T C00J 121.9(3) . . ? C010 C01T H01T 119.0 . . ? C018 C01U H01U 119.4 . . ? C029 C01U C018 121.2(3) . . ? C029 C01U H01U 119.4 . . ? O2 C01V C01R 114.7(4) . . ? C01A C01V O2 125.5(3) . . ? C01A C01V C01R 119.8(3) . . ? C015 C01W S001 120.3(3) . . ? C01L C01W S001 109.0(3) . . ? C01L C01W C015 130.7(3) . . ? C01H C01X C01P 119.9(3) . . ? C01H C01X H01X 120.1 . . ? C01P C01X H01X 120.1 . . ? C02G C01Y C00T 120.9(3) . . ? C02K C01Y C00T 121.4(3) . . ? C02K C01Y C02G 117.3(3) . . ? C02B C01Z C00Y 121.6(3) . . ? C02H C01Z C00Y 120.0(3) . . ? C02H C01Z C02B 118.3(3) . . ? O5 C020 C00X 123.7(3) . . ? O5 C020 C01G 123.0(3) . . ? C00X C020 C01G 113.2(3) . . ? O003 C021 C01L 121.4(3) . . ? C01J C021 O003 124.1(3) . . ? C01J C021 C01L 114.4(3) . . ? C018 C022 H022 119.9 . . ? C01C C022 C018 120.1(3) . . ? C01C C022 H022 119.9 . . ? C00H C023 H023 120.3 . . ? C00U C023 C00H 119.5(3) . . ? C00U C023 H023 120.3 . . ? C01Q C025 H025 120.5 . . ? C028 C025 C01Q 118.9(4) . . ? C028 C025 H025 120.5 . . ? C00Z C026 H026 119.3 . . ? C01A C026 C00Z 121.5(4) . . ? C01A C026 H026 119.3 . . ? C00R C027 H027 119.8 . . ? C00R C027 C02D 120.5(4) . . ? C02D C027 H027 119.8 . . ? C025 C028 O4 124.2(4) . . ? C025 C028 C02E 120.1(4) . . ? C02E C028 O4 115.7(4) . . ? C00P C029 H029 119.7 . . ? C01U C029 C00P 120.7(3) . . ? C01U C029 H029 119.7 . . ? N00W C02B C01Z 178.3(4) . . ? C01N C02C H02C 120.0 . . ? C02F C02C C01N 120.0(3) . . ? C02F C02C H02C 120.0 . . ? C027 C02D H02D 119.9 . . ? C027 C02D C02F 120.3(4) . . ? C02F C02D H02D 119.9 . . ? C01M C02E H02P 119.5 . . ? C028 C02E C01M 121.0(4) . . ? C028 C02E H02P 119.5 . . ? O1 C02F C02D 115.4(4) . . ? C02C C02F O1 125.4(4) . . ? C02C C02F C02D 119.1(4) . . ? N02A C02G C01Y 178.7(5) . . ? N024 C02H C01Z 178.1(5) . . ? N009 C02I H02Q 109.4 . . ? N009 C02I H02R 109.4 . . ? H02Q C02I H02R 108.0 . . ? C02M C02I N009 111.1(3) . . ? C02M C02I H02Q 109.4 . . ? C02M C02I H02R 109.4 . . ? C011 C02J H02A 109.5 . . ? C011 C02J H02B 109.5 . . ? C011 C02J H02E 109.5 . . ? H02A C02J H02B 109.5 . . ? H02A C02J H02E 109.5 . . ? H02B C02J H02E 109.5 . . ? N02L C02K C01Y 178.6(5) . . ? C02I C02M H02S 109.5 . . ? C02I C02M H02T 109.5 . . ? C02I C02M H02U 109.5 . . ? H02S C02M H02T 109.5 . . ? H02S C02M H02U 109.5 . . ? H02T C02M H02U 109.5 . . ? O003 C02N H02F 109.4 . . ? O003 C02N H02G 109.4 . . ? O003 C02N C02Q 111.2(4) . . ? H02F C02N H02G 108.0 . . ? C02Q C02N H02F 109.4 . . ? C02Q C02N H02G 109.4 . . ? O2 C02O H02H 109.5 . . ? O2 C02O H02I 109.5 . . ? O2 C02O H02J 109.5 . . ? H02H C02O H02I 109.5 . . ? H02H C02O H02J 109.5 . . ? H02I C02O H02J 109.5 . . ? O3 C02P H02V 109.5 . . ? O3 C02P H02W 109.5 . . ? O3 C02P H02X 109.5 . . ? H02V C02P H02W 109.5 . . ? H02V C02P H02X 109.5 . . ? H02W C02P H02X 109.5 . . ? O004 C02Q C02N 111.0(4) . . ? O004 C02Q H02K 109.4 . . ? O004 C02Q H02L 109.4 . . ? C02N C02Q H02K 109.4 . . ? C02N C02Q H02L 109.4 . . ? H02K C02Q H02L 108.0 . . ? O6 C02R H02Y 108.2 . . ? O6 C02R H 108.2 . . ? O6 C02R HA 107.5 . . ? O6 C02R HB 107.5 . . ? O6 C02R C30 116.4(5) . . ? H02Y C02R H 107.3 . . ? HA C02R HB 107.0 . . ? C30 C02R H02Y 108.2 . . ? C30 C02R H 108.2 . . ? C31 C02R O6 119.1(7) . . ? C31 C02R HA 107.5 . . ? C31 C02R HB 107.5 . . ? O4 C02S H02Z 109.5 . . ? O4 C02S HC 109.5 . . ? O4 C02S HD 109.5 . . ? H02Z C02S HC 109.5 . . ? H02Z C02S HD 109.5 . . ? HC C02S HD 109.5 . . ? O1 C02T H02M 109.5 . . ? O1 C02T H02N 109.5 . . ? O1 C02T H02O 109.5 . . ? H02M C02T H02N 109.5 . . ? H02M C02T H02O 109.5 . . ? H02N C02T H02O 109.5 . . ? O5 C30 H30A 109.7 . . ? O5 C30 H30B 109.7 . . ? C02R C30 O5 110.0(7) . . ? C02R C30 H30A 109.7 . . ? C02R C30 H30B 109.7 . . ? H30A C30 H30B 108.2 . . ? O5 C31 H31A 109.1 . . ? O5 C31 H31B 109.1 . . ? C02R C31 O5 112.7(11) . . ? C02R C31 H31A 109.1 . . ? C02R C31 H31B 109.1 . . ? H31A C31 H31B 107.8 . . ? 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 C01J 1.723(4) . ? S001 C01W 1.735(4) . ? S002 C00Q 1.735(3) . ? S002 C00X 1.726(4) . ? O1 C02F 1.377(5) . ? O1 C02T 1.429(6) . ? O2 C01V 1.377(5) . ? O2 C02O 1.424(5) . ? O3 C01H 1.382(4) . ? O3 C02P 1.421(6) . ? O003 C021 1.377(4) . ? O003 C02N 1.454(5) . ? O4 C028 1.384(5) . ? O4 C02S 1.431(7) . ? O004 C01L 1.355(4) . ? O004 C02Q 1.441(5) . ? O5 C020 1.363(5) . ? O5 C30 1.493(9) . ? O5 C31 1.488(11) . ? O6 C01G 1.364(4) . ? O6 C02R 1.422(5) . ? N008 C00G 1.365(4) . ? N008 C00M 1.401(4) . ? N008 C011 1.492(4) . ? N009 C00L 1.399(4) . ? N009 C00V 1.362(4) . ? N009 C02I 1.498(5) . ? N00B C00I 1.420(4) . ? N00B C00N 1.432(4) . ? N00B C01D 1.423(4) . ? N00D C00R 1.446(5) . ? N00D C00Z 1.423(5) . ? N00D C018 1.407(4) . ? C00F C00K 1.413(5) . ? C00F C00L 1.417(5) . ? C00F C00S 1.391(5) . ? C00G C00U 1.404(5) . ? C00G C017 1.442(5) . ? C00H C00M 1.412(5) . ? C00H C012 1.408(5) . ? C00H C023 1.402(5) . ? C00I C01M 1.390(5) . ? C00I C01Q 1.390(5) . ? C00J C00X 1.454(5) . ? C00J C01I 1.391(5) . ? C00J C01T 1.390(5) . ? C00K H00K 0.9500 . ? C00K C00O 1.349(5) . ? C00L C01F 1.387(5) . ? C00M C01K 1.392(5) . ? C00N C01B 1.402(5) . ? C00N C01P 1.375(5) . ? C00O H00O 0.9500 . ? C00O C00Y 1.417(5) . ? C00P C01C 1.388(5) . ? C00P C01J 1.467(5) . ? C00P C029 1.405(5) . ? C00Q C019 1.427(5) . ? C00Q C01G 1.363(5) . ? C00R C01N 1.376(5) . ? C00R C027 1.372(5) . ? C00S H00S 0.9500 . ? C00S C016 1.361(5) . ? C00T C01E 1.423(5) . ? C00T C01K 1.396(5) . ? C00T C01Y 1.425(5) . ? C00U H00U 0.9500 . ? C00U C023 1.359(5) . ? C00V C013 1.459(5) . ? C00V C016 1.414(5) . ? N00W C02B 1.162(5) . ? C00X C020 1.376(5) . ? C00Y C01F 1.416(5) . ? C00Y C01Z 1.421(5) . ? C00Z C01O 1.390(5) . ? C00Z C026 1.382(5) . ? C010 H010 0.9500 . ? C010 C01D 1.387(5) . ? C010 C01T 1.387(5) . ? C011 H01A 0.9900 . ? C011 H01B 0.9900 . ? C011 C02J 1.515(5) . ? C012 H012 0.9500 . ? C012 C01E 1.356(5) . ? C013 H013 0.9500 . ? C013 C019 1.340(5) . ? C014 H014 0.9500 . ? C014 C01D 1.394(5) . ? C014 C01I 1.387(5) . ? C015 H015 0.9500 . ? C015 C017 1.356(5) . ? C015 C01W 1.423(5) . ? C016 H016 0.9500 . ? C017 H017 0.9500 . ? C018 C01U 1.404(5) . ? C018 C022 1.395(5) . ? C019 H019 0.9500 . ? C01A H01C 0.9500 . ? C01A C01V 1.370(6) . ? C01A C026 1.381(5) . ? C01B H01F 0.9500 . ? C01B C01S 1.388(5) . ? C01C H01D 0.9500 . ? C01C C022 1.378(5) . ? C01E H01E 0.9500 . ? C01F H01G 0.9500 . ? C01G C020 1.424(5) . ? C01H C01S 1.382(5) . ? C01H C01X 1.378(5) . ? C01I H01I 0.9500 . ? C01J C021 1.361(5) . ? C01K H01K 0.9500 . ? C01L C01W 1.379(5) . ? C01L C021 1.408(5) . ? C01M H01M 0.9500 . ? C01M C02E 1.381(6) . ? C01N H01N 0.9500 . ? C01N C02C 1.382(5) . ? C01O H01O 0.9500 . ? C01O C01R 1.373(6) . ? C01P H01P 0.9500 . ? C01P C01X 1.387(5) . ? C01Q H01Q 0.9500 . ? C01Q C025 1.395(5) . ? C01R H01R 0.9500 . ? C01R C01V 1.396(5) . ? C01S H01S 0.9500 . ? C01T H01T 0.9500 . ? C01U H01U 0.9500 . ? C01U C029 1.379(5) . ? C01X H01X 0.9500 . ? C01Y C02G 1.418(6) . ? C01Y C02K 1.402(5) . ? C01Z C02B 1.404(5) . ? C01Z C02H 1.402(6) . ? C022 H022 0.9500 . ? C023 H023 0.9500 . ? N024 C02H 1.158(5) . ? C025 H025 0.9500 . ? C025 C028 1.376(6) . ? C026 H026 0.9500 . ? C027 H027 0.9500 . ? C027 C02D 1.377(6) . ? C028 C02E 1.376(6) . ? C029 H029 0.9500 . ? N02A C02G 1.158(6) . ? C02C H02C 0.9500 . ? C02C C02F 1.375(6) . ? C02D H02D 0.9500 . ? C02D C02F 1.391(6) . ? C02E H02P 0.9500 . ? C02I H02Q 0.9900 . ? C02I H02R 0.9900 . ? C02I C02M 1.478(6) . ? C02J H02A 0.9800 . ? C02J H02B 0.9800 . ? C02J H02E 0.9800 . ? C02K N02L 1.155(6) . ? C02M H02S 0.9800 . ? C02M H02T 0.9800 . ? C02M H02U 0.9800 . ? C02N H02F 0.9900 . ? C02N H02G 0.9900 . ? C02N C02Q 1.492(7) . ? C02O H02H 0.9800 . ? C02O H02I 0.9800 . ? C02O H02J 0.9800 . ? C02P H02V 0.9800 . ? C02P H02W 0.9800 . ? C02P H02X 0.9800 . ? C02Q H02K 0.9900 . ? C02Q H02L 0.9900 . ? C02R H02Y 0.9900 . ? C02R H 0.9900 . ? C02R HA 0.9900 . ? C02R HB 0.9900 . ? C02R C30 1.443(10) . ? C02R C31 1.402(13) . ? C02S H02Z 0.9800 . ? C02S HC 0.9800 . ? C02S HD 0.9800 . ? C02T H02M 0.9800 . ? C02T H02N 0.9800 . ? C02T H02O 0.9800 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? 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 C01J C021 O003 -179.8(3) . . . . ? S001 C01J C021 C01L -0.2(4) . . . . ? S002 C00Q C019 C013 178.1(3) . . . . ? S002 C00Q C01G O6 177.9(3) . . . . ? S002 C00Q C01G C020 -0.3(4) . . . . ? S002 C00X C020 O5 -177.8(3) . . . . ? S002 C00X C020 C01G -1.4(4) . . . . ? O3 C01H C01S C01B -179.9(3) . . . . ? O3 C01H C01X C01P 178.2(4) . . . . ? O003 C02N C02Q O004 -62.0(5) . . . . ? O4 C028 C02E C01M 179.5(4) . . . . ? O004 C01L C01W S001 -178.8(3) . . . . ? O004 C01L C01W C015 -0.1(6) . . . . ? O004 C01L C021 O003 -1.2(5) . . . . ? O004 C01L C021 C01J 179.2(3) . . . . ? O6 C01G C020 O5 -0.6(6) . . . . ? O6 C01G C020 C00X -177.1(3) . . . . ? O6 C02R C30 O5 -57.7(10) . . . . ? O6 C02R C31 O5 50.5(18) . . . . ? N008 C00G C00U C023 -4.5(5) . . . . ? N008 C00G C017 C015 -167.3(3) . . . . ? N008 C00M C01K C00T -178.3(3) . . . . ? N009 C00L C01F C00Y 180.0(3) . . . . ? N009 C00V C013 C019 173.2(3) . . . . ? N009 C00V C016 C00S 0.2(5) . . . . ? N00B C00I C01M C02E 178.6(3) . . . . ? N00B C00I C01Q C025 -179.5(3) . . . . ? N00B C00N C01B C01S 177.0(3) . . . . ? N00B C00N C01P C01X -178.8(3) . . . . ? N00D C00R C01N C02C -179.1(3) . . . . ? N00D C00R C027 C02D 178.3(4) . . . . ? N00D C00Z C01O C01R 178.6(3) . . . . ? N00D C00Z C026 C01A -179.9(3) . . . . ? N00D C018 C01U C029 -177.8(3) . . . . ? N00D C018 C022 C01C 177.2(3) . . . . ? C00F C00K C00O C00Y 0.7(6) . . . . ? C00F C00L C01F C00Y 0.0(5) . . . . ? C00F C00S C016 C00V -3.1(6) . . . . ? C00G N008 C00M C00H 3.4(4) . . . . ? C00G N008 C00M C01K -176.9(3) . . . . ? C00G N008 C011 C02J -91.1(4) . . . . ? C00G C00U C023 C00H 2.4(5) . . . . ? C00H C00M C01K C00T 1.4(5) . . . . ? C00H C012 C01E C00T 2.0(6) . . . . ? C00I N00B C00N C01B 131.2(4) . . . . ? C00I N00B C00N C01P -48.8(5) . . . . ? C00I N00B C01D C010 -24.6(5) . . . . ? C00I N00B C01D C014 156.0(3) . . . . ? C00I C01M C02E C028 0.6(6) . . . . ? C00I C01Q C025 C028 1.2(6) . . . . ? C00J C00X C020 O5 -0.7(6) . . . . ? C00J C00X C020 C01G 175.8(3) . . . . ? C00K C00F C00L N009 -175.8(3) . . . . ? C00K C00F C00L C01F 4.2(5) . . . . ? C00K C00F C00S C016 -179.0(3) . . . . ? C00K C00O C00Y C01F 3.6(5) . . . . ? C00K C00O C00Y C01Z -178.1(4) . . . . ? C00L N009 C00V C013 -177.4(3) . . . . ? C00L N009 C00V C016 5.3(5) . . . . ? C00L N009 C02I C02M 86.9(4) . . . . ? C00L C00F C00K C00O -4.6(5) . . . . ? C00L C00F C00S C016 0.6(5) . . . . ? C00M N008 C00G C00U 1.5(5) . . . . ? C00M N008 C00G C017 -175.6(3) . . . . ? C00M N008 C011 C02J 87.1(4) . . . . ? C00M C00H C012 C01E 3.6(5) . . . . ? C00M C00H C023 C00U 2.7(5) . . . . ? C00N N00B C00I C01M 143.1(3) . . . . ? C00N N00B C00I C01Q -36.9(5) . . . . ? C00N N00B C01D C010 148.1(3) . . . . ? C00N N00B C01D C014 -31.3(5) . . . . ? C00N C01B C01S C01H 2.0(6) . . . . ? C00N C01P C01X C01H 1.5(6) . . . . ? C00O C00Y C01F C00L -3.8(5) . . . . ? C00O C00Y C01Z C02B 7.5(6) . . . . ? C00O C00Y C01Z C02H -174.7(4) . . . . ? C00P C01C C022 C018 1.4(6) . . . . ? C00P C01J C021 O003 2.5(6) . . . . ? C00P C01J C021 C01L -177.8(3) . . . . ? C00Q S002 C00X C00J -176.4(3) . . . . ? C00Q S002 C00X C020 1.0(3) . . . . ? C00Q C01G C020 O5 177.6(4) . . . . ? C00Q C01G C020 C00X 1.1(5) . . . . ? C00R N00D C00Z C01O 133.1(3) . . . . ? C00R N00D C00Z C026 -47.2(5) . . . . ? C00R N00D C018 C01U 157.8(3) . . . . ? C00R N00D C018 C022 -22.8(5) . . . . ? C00R C01N C02C C02F 0.1(6) . . . . ? C00R C027 C02D C02F 1.6(6) . . . . ? C00S C00F C00K C00O 175.1(3) . . . . ? C00S C00F C00L N009 4.5(5) . . . . ? C00S C00F C00L C01F -175.4(3) . . . . ? C00U C00G C017 C015 15.8(5) . . . . ? C00V N009 C00L C00F -7.6(5) . . . . ? C00V N009 C00L C01F 172.3(3) . . . . ? C00V N009 C02I C02M -95.6(4) . . . . ? C00V C013 C019 C00Q 175.4(3) . . . . ? C00X S002 C00Q C019 175.8(3) . . . . ? C00X S002 C00Q C01G -0.4(3) . . . . ? C00X C00J C01I C014 -177.8(3) . . . . ? C00X C00J C01T C010 177.3(3) . . . . ? C00Z N00D C00R C01N -48.8(5) . . . . ? C00Z N00D C00R C027 130.1(4) . . . . ? C00Z N00D C018 C01U -16.8(5) . . . . ? C00Z N00D C018 C022 162.5(3) . . . . ? C00Z C01O C01R C01V 1.6(6) . . . . ? C011 N008 C00G C00U 179.6(3) . . . . ? C011 N008 C00G C017 2.5(4) . . . . ? C011 N008 C00M C00H -174.8(3) . . . . ? C011 N008 C00M C01K 5.0(5) . . . . ? C012 C00H C00M N008 174.5(3) . . . . ? C012 C00H C00M C01K -5.2(5) . . . . ? C012 C00H C023 C00U -177.3(3) . . . . ? C013 C00V C016 C00S -177.1(3) . . . . ? C016 C00V C013 C019 -9.6(5) . . . . ? C017 C00G C00U C023 172.5(3) . . . . ? C017 C015 C01W S001 179.6(3) . . . . ? C017 C015 C01W C01L 1.0(6) . . . . ? C018 N00D C00R C01N 136.3(4) . . . . ? C018 N00D C00R C027 -44.8(5) . . . . ? C018 N00D C00Z C01O -52.0(5) . . . . ? C018 N00D C00Z C026 127.7(4) . . . . ? C018 C01U C029 C00P -0.1(6) . . . . ? C019 C00Q C01G O6 2.2(6) . . . . ? C019 C00Q C01G C020 -176.0(4) . . . . ? C01B C00N C01P C01X 1.3(6) . . . . ? C01C C00P C01J S001 24.1(5) . . . . ? C01C C00P C01J C021 -158.5(4) . . . . ? C01C C00P C029 C01U -2.0(5) . . . . ? C01D N00B C00I C01M -44.1(5) . . . . ? C01D N00B C00I C01Q 135.8(4) . . . . ? C01D N00B C00N C01B -41.6(5) . . . . ? C01D N00B C00N C01P 138.5(4) . . . . ? C01D C010 C01T C00J -0.4(5) . . . . ? C01D C014 C01I C00J 1.4(5) . . . . ? C01E C00T C01K C00M 4.0(5) . . . . ? C01E C00T C01Y C02G -170.8(4) . . . . ? C01E C00T C01Y C02K 1.9(6) . . . . ? C01F C00Y C01Z C02B -174.2(4) . . . . ? C01F C00Y C01Z C02H 3.5(6) . . . . ? C01G O6 C02R C30 31.8(8) . . . . ? C01G O6 C02R C31 -24.1(12) . . . . ? C01G C00Q C019 C013 -6.7(6) . . . . ? C01I C00J C00X S002 -161.4(3) . . . . ? C01I C00J C00X C020 21.7(6) . . . . ? C01I C00J C01T C010 -1.9(5) . . . . ? C01I C014 C01D N00B 175.7(3) . . . . ? C01I C014 C01D C010 -3.7(5) . . . . ? C01J S001 C01W C015 -179.6(3) . . . . ? C01J S001 C01W C01L -0.7(3) . . . . ? C01J C00P C01C C022 -176.5(3) . . . . ? C01J C00P C029 C01U 175.9(3) . . . . ? C01K C00T C01E C012 -5.7(5) . . . . ? C01K C00T C01Y C02G 10.9(6) . . . . ? C01K C00T C01Y C02K -176.4(4) . . . . ? C01L O004 C02Q C02N 40.8(5) . . . . ? C01M C00I C01Q C025 0.4(5) . . . . ? C01N C00R C027 C02D -2.8(6) . . . . ? C01N C02C C02F O1 178.9(4) . . . . ? C01N C02C C02F C02D -1.3(6) . . . . ? C01O C00Z C026 C01A -0.2(5) . . . . ? C01O C01R C01V O2 178.6(3) . . . . ? C01O C01R C01V C01A -0.8(5) . . . . ? C01P C00N C01B C01S -3.0(5) . . . . ? C01Q C00I C01M C02E -1.4(5) . . . . ? C01Q C025 C028 O4 179.8(4) . . . . ? C01Q C025 C028 C02E -2.0(6) . . . . ? C01S C01H C01X C01P -2.5(6) . . . . ? C01T C00J C00X S002 19.4(5) . . . . ? C01T C00J C00X C020 -157.5(4) . . . . ? C01T C00J C01I C014 1.4(5) . . . . ? C01T C010 C01D N00B -176.2(3) . . . . ? C01T C010 C01D C014 3.2(5) . . . . ? C01U C018 C022 C01C -3.4(5) . . . . ? C01V C01A C026 C00Z 1.0(5) . . . . ? C01W S001 C01J C00P 178.4(3) . . . . ? C01W S001 C01J C021 0.5(3) . . . . ? C01W C015 C017 C00G -177.5(3) . . . . ? C01W C01L C021 O003 179.3(3) . . . . ? C01W C01L C021 C01J -0.4(5) . . . . ? C01X C01H C01S C01B 0.7(6) . . . . ? C01Y C00T C01E C012 175.9(4) . . . . ? C01Y C00T C01K C00M -177.7(4) . . . . ? C01Z C00Y C01F C00L 177.9(3) . . . . ? C020 O5 C30 C02R 50.9(9) . . . . ? C020 O5 C31 C02R -48.2(16) . . . . ? C021 O003 C02N C02Q 48.8(5) . . . . ? C021 C01L C01W S001 0.8(4) . . . . ? C021 C01L C01W C015 179.5(4) . . . . ? C022 C018 C01U C029 2.8(5) . . . . ? C023 C00H C00M N008 -5.5(5) . . . . ? C023 C00H C00M C01K 174.8(3) . . . . ? C023 C00H C012 C01E -176.5(4) . . . . ? C025 C028 C02E C01M 1.1(6) . . . . ? C026 C00Z C01O C01R -1.1(5) . . . . ? C026 C01A C01V O2 -179.8(3) . . . . ? C026 C01A C01V C01R -0.5(5) . . . . ? C027 C00R C01N C02C 1.9(5) . . . . ? C027 C02D C02F O1 -179.8(4) . . . . ? C027 C02D C02F C02C 0.5(6) . . . . ? C029 C00P C01C C022 1.4(5) . . . . ? C029 C00P C01J S001 -153.7(3) . . . . ? C029 C00P C01J C021 23.7(6) . . . . ? C02I N009 C00L C00F 169.8(3) . . . . ? C02I N009 C00L C01F -10.3(5) . . . . ? C02I N009 C00V C013 5.3(5) . . . . ? C02I N009 C00V C016 -172.0(3) . . . . ? C02N O003 C021 C01J 161.1(4) . . . . ? C02N O003 C021 C01L -18.6(5) . . . . ? C02O O2 C01V C01A 2.7(5) . . . . ? C02O O2 C01V C01R -176.7(3) . . . . ? C02P O3 C01H C01S 164.1(4) . . . . ? C02P O3 C01H C01X -16.6(6) . . . . ? C02Q O004 C01L C01W 168.8(4) . . . . ? C02Q O004 C01L C021 -10.7(5) . . . . ? C02R O6 C01G C00Q -179.9(4) . . . . ? C02R O6 C01G C020 -1.9(6) . . . . ? C02S O4 C028 C025 -4.4(6) . . . . ? C02S O4 C028 C02E 177.3(5) . . . . ? C02T O1 C02F C02C -11.4(7) . . . . ? C02T O1 C02F C02D 168.9(4) . . . . ? C30 O5 C020 C00X 151.7(6) . . . . ? C30 O5 C020 C01G -24.4(7) . . . . ? C31 O5 C020 C00X -158.6(9) . . . . ? C31 O5 C020 C01G 25.3(10) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.765 0.162 0.234 555.6 132.2 '2 C8H18' 2 -0.007 -0.162 0.766 555.6 132.1 '2 C8H18'