#------------------------------------------------------------------------------ #$Date: 2024-06-18 04:43:06 +0300 (Tue, 18 Jun 2024) $ #$Revision: 292439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571933.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_1571933 loop_ _publ_author_name 'Duan, Tainan' 'Wang, Jia' 'Zuo, Xiaochan' 'Bi, Xingqi' 'Zhong, Cheng' 'Li, Yulu' 'Long, Yuhong' 'Tu, Kaihuai' 'Zhang, Weichao' 'Yang, Ke' 'Zhou, Huiqiong' 'Wan, Xiangjian' 'Zhao, Yan' 'Kan, Bin' 'Chen, Yongsheng' _publ_section_title ; Anti-Correlation Effect of Alkyl Chain Size on Photovoltaic Performance in Centrally Extended Non-Fullerene Acceptors ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D4MH00699B _journal_year 2024 _chemical_formula_moiety 'C106 H122 F4 N12 O2 S6' _chemical_formula_sum 'C106 H122 F4 N12 O2 S6' _chemical_formula_weight 1864.51 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2023-10-02 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-10-09 deposited with the CCDC. 2024-06-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.794(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 25.733(2) _cell_length_b 25.060(2) _cell_length_c 20.5893(16) _cell_measurement_reflns_used 9912 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 53.50 _cell_measurement_theta_min 3.07 _cell_volume 12642.2(17) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX5 V2022.08-RC130 (Bruker, 2023)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE Metaljet PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0768 _diffrn_reflns_av_unetI/netI 0.0633 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 71859 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 54.221 _diffrn_reflns_theta_min 3.138 _diffrn_source MetalJet _diffrn_source_current 2.86 _diffrn_source_power 0.19937059999999998 _diffrn_source_type 'Liquid Metal source' _diffrn_source_voltage 69.71 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.913 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.3896 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1502 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.5191. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 0.980 _exptl_crystal_description block _exptl_crystal_F_000 3960 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.402 _refine_diff_density_min -0.579 _refine_diff_density_rms 0.099 _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 587 _refine_ls_number_reflns 11642 _refine_ls_number_restraints 470 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.2404 _refine_ls_R_factor_gt 0.1854 _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^)+(0.1000P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4187 _refine_ls_wR_factor_ref 0.4500 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4985 _reflns_number_total 11642 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4mh00699b2.cif _cod_data_source_block 230929lu_lgpz261156_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 12642.1(18) _cod_database_code 1571933 _shelx_shelxl_version_number 2019/3 _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 0.914 _shelx_estimated_absorpt_t_min 0.890 _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. Restrained distances C27-C26 = C25-C26 = C25-C24 = C24-C17 = C18-C17 = C19-C18 = C20-C19 = C20-C21 = C22-C21 = C22-C23 1.5 with sigma of 0.01 C45-C44 1.5 with sigma of 0.01 C50-C51 = C51-C52 = C53-C52 1.5 with sigma of 0.01 C26-C53_$1 -3 with sigma of 0.02 C39-C40 = C41-C40 = C42-C41 = C43-C42 = C44-C43 1.5 with sigma of 0.01 C39-C46 1.5 with sigma of 0.01 C46-C47 = C48-C47 1.5 with sigma of 0.01 C49-C48 = C49-C50 1.5 with sigma of 0.01 C39-C38 1.5 with sigma of 0.01 N4-C38 1.5 with sigma of 0.01 C45-C43 2.5 with sigma of 0.01 C51-C53 2.5 with sigma of 0.01 C21-C23 2.5 with sigma of 0.01 C20-C22 2.5 with sigma of 0.01 C18-C20 2.5 with sigma of 0.01 C25-C27 2.5 with sigma of 0.01 C17-C19 2.5 with sigma of 0.01 C26-C24 2.5 with sigma of 0.01 C19-C21 2.5 with sigma of 0.01 C25-C17 2.5 with sigma of 0.01 C24-C18 2.5 with sigma of 0.01 C39-C47 2.5 with sigma of 0.01 C47-C49 2.5 with sigma of 0.01 C48-C50 2.5 with sigma of 0.01 C46-C48 2.5 with sigma of 0.01 C50-C52 2.5 with sigma of 0.01 C49-C51 2.5 with sigma of 0.01 C44-C42 2.5 with sigma of 0.01 C43-C41 2.5 with sigma of 0.01 C41-C39 2.5 with sigma of 0.01 C42-C40 2.5 with sigma of 0.01 C46-C40 2.5 with sigma of 0.01 C39-N4 2.5 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C24 \\sim C25: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A 4.a Riding coordinates: C38(H38A,H38B), C26(H26A,H26B), C22(H22A,H22B), C23(H23A,H23B,H23C), C46(H46A, H46B), C47(H47A,H47B), C50(H50A,H50B), C45(H45A,H45B,H45C), C52(H52A,H52B), C53(H53A,H53B,H53C), C51(H51A,H51B) 4.b Ternary CH refined with riding coordinates: C17(H17), C39(H39) 4.c Secondary CH2 refined with riding coordinates: C16(H16A,H16B), C18(H18A,H18B), C24(H24A,H24B), C19(H19A,H19B), C40(H40A, H40B), C21(H21A,H21B), C20(H20A,H20B), C25(H25A,H25B), C43(H43A,H43B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C48(H48A,H48B), C49(H49A,H49B) 4.d Aromatic/amide H refined with riding coordinates: C13(H13), C5(H5), C2(H2) 4.e Idealised Me refined as rotating group: C27(H27A,H27B,H27C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230929lu_lgpz261156_0m_a.res in C2/c 230929lu_lgpz261156_0m.res created by SHELXL-2019/3 at 21:04:16 on 02-Oct-2023 REM Old TITL 230929LU_LGPZ261156_0m in C2/c REM SHELXT solution in C2/c: R1 0.512, Rweak 0.020, Alpha 0.152 REM 0.830 for 279 systematic absences, Orientation as input REM Formula found by SHELXT: C32 N11 O5 S3 CELL 1.34139 25.7327 25.06 20.5893 90 107.794 90 ZERR 4 0.0021 0.002 0.0016 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H F N O S DISP C 0.0137 0.0067 57.1 DISP F 0.0583 0.04 317.7 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP S 0.2925 0.4295 3294.4 UNIT 424 488 16 48 8 24 EQIV $1 -0.5+X,0.5-Y,-0.5+Z DFIX 1.5 0.01 C27 C26 C25 C26 C25 C24 C24 C17 C18 C17 C19 C18 C20 C19 C20 = C21 C22 C21 C22 C23 SIMU 0.01 0.02 2 DFIX 1.5 0.01 C45 C44 DANG 2.5 0.01 C45 C43 DANG 2.5 0.01 C51 C53 DANG 2.5 0.01 C21 C23 DANG 2.5 0.01 C20 C22 DFIX 1.5 0.01 C50 C51 C51 C52 C53 C52 DFIX -3 C26 C53_$1 DANG 2.5 0.01 C18 C20 DANG 2.5 0.01 C25 C27 DANG 2.5 0.01 C17 C19 DANG 2.5 0.01 C26 C24 DANG 2.5 0.01 C19 C21 DANG 2.5 0.01 C25 C17 DANG 2.5 0.01 C24 C18 DFIX 1.5 0.01 C39 C40 C41 C40 C42 C41 C43 C42 C44 C43 DFIX 1.5 0.01 C39 C46 DFIX 1.5 0.01 C46 C47 C48 C47 DFIX 1.5 0.01 C49 C48 C49 C50 DANG 2.5 0.01 C39 C47 DANG 2.5 0.01 C47 C49 DANG 2.5 0.01 C48 C50 DANG 2.5 0.01 C46 C48 DANG 2.5 0.01 C50 C52 DANG 2.5 0.01 C49 C51 DANG 2.5 0.01 C44 C42 DANG 2.5 0.01 C43 C41 DANG 2.5 0.01 C41 C39 DANG 2.5 0.01 C42 C40 DFIX 1.5 0.01 C39 C38 DANG 2.5 0.01 C46 C40 DFIX 1.5 0.01 N4 C38 DANG 2.5 0.01 C39 N4 SIMU 0.005 0.01 2 C24 C25 L.S. 20 0 0 PLAN 99 SIZE 0.1 0.12 0.13 TEMP -80.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 53 acta SIZE 0.1 0.12 0.13 OMIT 0 2 0 OMIT -2 2 4 OMIT 4 2 5 OMIT 1 1 2 OMIT -3 1 10 OMIT 0 2 1 OMIT 1 3 1 OMIT -2 6 1 OMIT 3 3 1 OMIT -5 1 3 OMIT -7 3 2 OMIT -4 6 2 OMIT -5 5 4 OMIT -4 2 1 OMIT 0 0 6 OMIT 2 6 1 REM REM REM WGHT 0.100000 60.000000 FVAR 0.12877 S2 6 0.830367 0.130912 0.642897 11.00000 0.09112 0.24561 = 0.09292 0.00233 0.01700 -0.02020 S3 6 0.795750 0.294931 0.615240 11.00000 0.08344 0.24330 = 0.09535 0.00007 -0.00108 -0.00874 S1 6 0.883361 -0.103835 0.657762 11.00000 0.22144 0.25183 = 0.12739 -0.01467 0.06403 -0.05111 F2 3 0.642837 0.570200 0.512210 11.00000 0.18320 0.27473 = 0.13141 0.00199 0.03472 0.01531 N3 4 0.945055 0.058718 0.709167 11.00000 0.11849 0.21854 = 0.09169 -0.00032 0.03330 -0.01459 O1 5 0.747404 0.387576 0.572524 11.00000 0.10019 0.25416 = 0.13375 0.01420 -0.00578 -0.00340 C8 1 0.666036 0.331719 0.526122 11.00000 0.08726 0.26019 = 0.07929 0.00209 0.00909 -0.00227 N4 4 0.932402 0.245026 0.708572 11.00000 0.08830 0.24339 = 0.10779 0.00752 0.00614 -0.00220 F1 3 0.541290 0.538609 0.453384 11.00000 0.14931 0.28747 = 0.16939 0.01683 0.03524 0.02215 C11 1 0.566129 0.262198 0.454573 11.00000 0.08491 0.28524 = 0.10676 -0.01471 0.00100 0.00382 C13 1 0.683599 0.284976 0.540103 11.00000 0.08716 0.25684 = 0.08188 0.00381 0.00682 -0.00169 AFIX 43 H13 2 0.655653 0.259236 0.522997 11.00000 -1.20000 AFIX 0 C31 1 0.890489 0.165982 0.680606 11.00000 0.08071 0.23345 = 0.09084 0.00571 0.01094 -0.01177 C9 1 0.609970 0.351189 0.489023 11.00000 0.08769 0.26702 = 0.08192 -0.00057 0.01232 0.00198 C29 1 0.829039 0.236962 0.640966 11.00000 0.08590 0.24171 = 0.08861 0.00111 0.00968 -0.00818 C34 1 0.972173 0.016969 0.729567 11.00000 0.13461 0.21076 = 0.09159 -0.00088 0.03897 -0.01332 C1 1 0.609070 0.408337 0.490051 11.00000 0.10161 0.26959 = 0.08446 0.00402 0.02064 0.00545 C10 1 0.566252 0.319929 0.457692 11.00000 0.08591 0.28246 = 0.09728 -0.00753 0.00262 0.00478 C28 1 0.796789 0.192587 0.621120 11.00000 0.08989 0.24299 = 0.08458 0.00236 0.01689 -0.00978 N2 4 0.942461 -0.128136 0.703987 11.00000 0.21472 0.23571 = 0.11153 -0.00913 0.06050 -0.03309 C14 1 0.734679 0.260415 0.575045 11.00000 0.07722 0.25628 = 0.08706 0.00294 0.00714 -0.00994 C6 1 0.662195 0.430937 0.522186 11.00000 0.10896 0.26381 = 0.08648 -0.00007 0.01976 0.00591 C15 1 0.741289 0.205327 0.582871 11.00000 0.08213 0.25743 = 0.09072 0.00434 0.01225 -0.01074 C5 1 0.674639 0.483317 0.529260 11.00000 0.12412 0.25157 = 0.10552 0.00504 0.02147 0.00458 AFIX 43 H5 2 0.710565 0.495683 0.551616 11.00000 -1.20000 AFIX 0 C3 1 0.581908 0.499553 0.475449 11.00000 0.13400 0.26043 = 0.11297 0.00972 0.02338 0.01502 C7 1 0.697305 0.382827 0.543304 11.00000 0.10738 0.26408 = 0.08454 0.00364 0.01896 0.00219 C33 1 0.970435 0.105817 0.729141 11.00000 0.10984 0.22325 = 0.08810 0.00299 0.03392 -0.00253 C2 1 0.566935 0.450091 0.466742 11.00000 0.11605 0.26595 = 0.10370 0.01322 0.01931 0.00701 AFIX 43 H2 2 0.529751 0.440854 0.445869 11.00000 -1.20000 AFIX 0 N1 4 0.895284 -0.039140 0.666272 11.00000 0.19234 0.24005 = 0.11788 -0.01022 0.06615 -0.03207 C30 1 0.883824 0.219418 0.676734 11.00000 0.08582 0.24468 = 0.09146 0.00812 0.00952 -0.00844 C37 1 0.971679 0.206325 0.731845 11.00000 0.08408 0.21969 = 0.09833 0.00132 0.01091 0.00203 C35 1 0.946736 -0.033354 0.707184 11.00000 0.16745 0.22808 = 0.09740 -0.00076 0.05349 -0.02237 C16 1 0.700169 0.160956 0.557215 11.00000 0.11204 0.28262 = 0.12104 0.01009 0.02693 -0.01765 AFIX 23 H16A 2 0.715982 0.133328 0.534494 11.00000 -1.20000 H16B 2 0.667164 0.175461 0.523216 11.00000 -1.20000 AFIX 0 C32 1 0.945181 0.156977 0.714202 11.00000 0.09508 0.22811 = 0.09179 0.00884 0.01506 0.00020 C38 1 0.932125 0.302679 0.715751 11.00000 0.12355 0.29672 = 0.15424 -0.00790 0.01046 0.01849 AFIX 3 H38A 2 0.966375 0.315279 0.708441 11.00000 -1.20000 H38B 2 0.910995 0.308449 0.667291 11.00000 -1.20000 AFIX 0 C36 1 0.971509 -0.084464 0.726740 11.00000 0.18790 0.22967 = 0.10052 -0.00492 0.06250 -0.03044 N6 4 0.471512 0.358121 0.397282 11.00000 0.11387 0.30142 = 0.12429 0.00232 -0.00201 0.01720 C17 1 0.684175 0.135475 0.616914 11.00000 0.16870 0.33631 = 0.17408 0.02885 0.06713 -0.03645 AFIX 13 H17 2 0.717814 0.129987 0.656443 11.00000 -1.20000 AFIX 0 C12 1 0.513734 0.341643 0.423381 11.00000 0.09620 0.29253 = 0.10424 -0.00550 -0.00204 0.00707 C18 1 0.658597 0.082616 0.593302 11.00000 0.20435 0.35547 = 0.21056 0.04571 0.08157 -0.04185 AFIX 23 H18A 2 0.641138 0.069136 0.626773 11.00000 -1.20000 H18B 2 0.629642 0.087388 0.549213 11.00000 -1.20000 AFIX 0 C24 1 0.647139 0.173340 0.637081 11.00000 0.24682 0.40021 = 0.23774 0.01255 0.10869 -0.02069 AFIX 23 H24A 2 0.654955 0.209861 0.624267 11.00000 -1.20000 H24B 2 0.609059 0.164760 0.610316 11.00000 -1.20000 AFIX 0 C19 1 0.698302 0.042167 0.584685 11.00000 0.24889 0.37123 = 0.25834 0.05217 0.07017 -0.05417 AFIX 23 H19A 2 0.731877 0.044297 0.624134 11.00000 -1.20000 H19B 2 0.708325 0.050776 0.543127 11.00000 -1.20000 AFIX 0 C40 1 0.920541 0.386981 0.786218 11.00000 0.31920 0.37530 = 0.25905 -0.04645 0.04381 0.04581 AFIX 23 H40A 2 0.956033 0.405749 0.797267 11.00000 -1.20000 H40B 2 0.906345 0.390999 0.825548 11.00000 -1.20000 AFIX 0 N5 4 0.565871 0.219259 0.446899 11.00000 0.10956 0.29258 = 0.15230 -0.03382 -0.00346 -0.00259 C4 1 0.634093 0.515807 0.503383 11.00000 0.14578 0.25198 = 0.11767 0.00699 0.02611 0.00134 C21 1 0.719631 -0.053364 0.577922 11.00000 0.35105 0.41358 = 0.33317 0.04671 0.04514 -0.05478 AFIX 23 H21A 2 0.715641 -0.085210 0.604454 11.00000 -1.20000 H21B 2 0.755948 -0.037582 0.600466 11.00000 -1.20000 AFIX 0 C20 1 0.676677 -0.013818 0.578979 11.00000 0.29718 0.39536 = 0.30309 0.05275 0.05293 -0.04938 AFIX 23 H20A 2 0.663098 -0.021446 0.618118 11.00000 -1.20000 H20B 2 0.645623 -0.017296 0.536649 11.00000 -1.20000 AFIX 0 C25 1 0.651056 0.173366 0.710200 11.00000 0.27340 0.42046 = 0.26873 0.00193 0.09978 -0.01099 AFIX 23 H25A 2 0.686340 0.189128 0.737125 11.00000 -1.20000 H25B 2 0.649603 0.136234 0.725967 11.00000 -1.20000 AFIX 0 C26 1 0.603298 0.206164 0.721697 11.00000 0.32897 0.46586 = 0.30540 -0.01873 0.10246 -0.01738 AFIX 3 H26A 2 0.612898 0.237804 0.698947 11.00000 -1.20000 H26B 2 0.575778 0.178214 0.702137 11.00000 -1.20000 AFIX 0 C27 1 0.620821 0.222307 0.797398 11.00000 0.46876 0.56681 = 0.34978 -0.04349 0.04438 -0.00363 AFIX 137 H27A 2 0.612958 0.193039 0.824544 11.00000 -1.50000 H27B 2 0.600622 0.254218 0.803067 11.00000 -1.50000 H27C 2 0.660046 0.229946 0.812806 11.00000 -1.50000 AFIX 0 C22 1 0.716955 -0.070256 0.507529 11.00000 0.40153 0.43455 = 0.36989 0.04463 0.03301 -0.06233 AFIX 3 H22A 2 0.752245 -0.062676 0.499479 11.00000 -1.20000 H22B 2 0.695675 -0.040366 0.480779 11.00000 -1.20000 AFIX 0 C23 1 0.705344 -0.129928 0.498998 11.00000 0.48546 0.46275 = 0.43301 0.08698 0.05453 -0.11626 AFIX 3 H23A 2 0.712304 -0.146598 0.543928 11.00000 -1.50000 H23B 2 0.736004 -0.149838 0.492088 11.00000 -1.50000 H23C 2 0.666204 -0.135508 0.491138 11.00000 -1.50000 AFIX 0 C43 1 0.847982 0.499868 0.665966 11.00000 0.38151 0.39746 = 0.30833 -0.03939 -0.01416 0.01901 AFIX 23 H43A 2 0.811232 0.483742 0.648159 11.00000 -1.20000 H43B 2 0.866950 0.494849 0.631197 11.00000 -1.20000 AFIX 0 C39 1 0.928768 0.329516 0.775039 11.00000 0.27226 0.37147 = 0.23155 -0.01661 0.03315 0.04958 AFIX 13 H39 2 0.888502 0.323161 0.761410 11.00000 -1.20000 AFIX 0 C41 1 0.880596 0.412403 0.723239 11.00000 0.34998 0.38184 = 0.27839 -0.05146 0.02155 0.02782 AFIX 23 H41A 2 0.891536 0.403190 0.682509 11.00000 -1.20000 H41B 2 0.843626 0.397726 0.716690 11.00000 -1.20000 AFIX 0 C42 1 0.879001 0.471768 0.729723 11.00000 0.37362 0.38826 = 0.29075 -0.05356 0.00737 0.02827 AFIX 23 H42A 2 0.862441 0.480611 0.765917 11.00000 -1.20000 H42B 2 0.916917 0.485417 0.744478 11.00000 -1.20000 AFIX 0 C44 1 0.842177 0.558479 0.676992 11.00000 0.39316 0.41564 = 0.32012 -0.02449 -0.01143 0.03185 AFIX 23 H44A 2 0.836566 0.563875 0.722011 11.00000 -1.20000 H44B 2 0.876504 0.576719 0.677835 11.00000 -1.20000 AFIX 0 C46 1 0.937098 0.293800 0.831681 11.00000 0.32621 0.44583 = 0.26131 -0.02011 0.02907 0.08001 AFIX 3 H46A 2 0.965268 0.316220 0.863491 11.00000 -1.20000 H46B 2 0.963558 0.266130 0.828091 11.00000 -1.20000 AFIX 0 C48 1 0.879495 0.279565 0.906182 11.00000 0.44640 0.58412 = 0.32944 -0.02309 0.00851 0.11990 AFIX 23 H48A 2 0.849690 0.257246 0.912578 11.00000 -1.20000 H48B 2 0.869126 0.317444 0.908069 11.00000 -1.20000 AFIX 0 C47 1 0.885862 0.268051 0.837251 11.00000 0.38734 0.51724 = 0.29896 -0.02246 0.01872 0.09966 AFIX 3 H47A 2 0.889002 0.228991 0.832260 11.00000 -1.20000 H47B 2 0.846122 0.268721 0.813400 11.00000 -1.20000 AFIX 0 C50 1 0.925437 0.282021 1.032564 11.00000 0.53367 0.67584 = 0.38095 0.02391 0.01092 0.12582 AFIX 3 H50A 2 0.886777 0.293231 1.020894 11.00000 -1.20000 H50B 2 0.937968 0.318561 1.047934 11.00000 -1.20000 AFIX 0 C49 1 0.931263 0.268575 0.963235 11.00000 0.49668 0.63838 = 0.36431 -0.00361 0.00271 0.12197 AFIX 23 H49A 2 0.961366 0.289936 0.955952 11.00000 -1.20000 H49B 2 0.940915 0.230397 0.962357 11.00000 -1.20000 AFIX 0 C45 1 0.796257 0.583243 0.623680 11.00000 0.44693 0.46709 = 0.36207 0.00476 -0.01474 0.00735 AFIX 3 H45A 2 0.805367 0.600033 0.585560 11.00000 -1.50000 H45B 2 0.781777 0.610233 0.647960 11.00000 -1.50000 H45C 2 0.768677 0.555463 0.606140 11.00000 -1.50000 AFIX 0 C52 1 1.014802 0.256358 1.118013 11.00000 0.55420 0.71769 = 0.40770 0.06432 0.02139 0.12063 AFIX 3 H52A 2 1.009652 0.267938 1.161613 11.00000 -1.20000 H52B 2 1.026302 0.281178 1.087593 11.00000 -1.20000 AFIX 0 C53 1 1.048827 0.205696 1.126626 11.00000 0.57837 0.76334 = 0.41237 0.09639 0.03989 0.11079 AFIX 3 H53A 2 1.083227 0.212336 1.116846 11.00000 -1.50000 H53B 2 1.025817 0.181956 1.091726 11.00000 -1.50000 H53C 2 1.056467 0.188896 1.171546 11.00000 -1.50000 AFIX 0 C51 1 0.955237 0.244055 1.086543 11.00000 0.54945 0.70171 = 0.39570 0.05545 0.01367 0.12202 AFIX 3 H51A 2 0.951657 0.207555 1.067283 11.00000 -1.20000 H51B 2 0.929217 0.255956 1.110423 11.00000 -1.20000 AFIX 0 HKLF 4 REM 230929lu_lgpz261156_0m_a.res in C2/c REM wR2 = 0.4500, GooF = S = 1.057, Restrained GooF = 1.134 for all data REM R1 = 0.1854 for 4985 Fo > 4sig(Fo) and 0.2404 for all 11642 data REM 587 parameters refined using 470 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.402, deepest hole -0.579, 1-sigma level 0.099 Q1 1 0.9625 0.3938 0.8198 11.00000 0.05 0.40 Q2 1 0.9315 0.2994 0.7396 11.00000 0.05 0.38 Q3 1 0.6585 0.1782 0.6564 11.00000 0.05 0.37 Q4 1 0.8629 0.4609 0.6229 11.00000 0.05 0.37 Q5 1 0.8952 0.3144 0.7762 11.00000 0.05 0.37 Q6 1 0.8868 0.2974 0.7920 11.00000 0.05 0.35 Q7 1 1.0767 0.1793 1.1456 11.00000 0.05 0.34 Q8 1 0.8991 0.3099 0.8890 11.00000 0.05 0.34 Q9 1 0.9371 0.3139 0.8169 11.00000 0.05 0.34 Q10 1 0.7661 0.3795 0.7572 11.00000 0.05 0.33 Q11 1 0.8720 0.4402 0.6358 11.00000 0.05 0.32 Q12 1 0.8318 0.0994 0.6477 11.00000 0.05 0.32 Q13 1 0.7979 0.6474 0.6941 11.00000 0.05 0.31 Q14 1 0.7991 0.3215 0.6190 11.00000 0.05 0.30 Q15 1 0.8237 0.1307 0.6265 11.00000 0.05 0.30 Q16 1 0.5933 0.1819 0.6202 11.00000 0.05 0.30 Q17 1 0.8029 0.0163 0.7806 11.00000 0.05 0.30 Q18 1 0.8227 0.5047 0.6872 11.00000 0.05 0.29 Q19 1 0.9393 0.0806 0.7043 11.00000 0.05 0.29 Q20 1 0.9293 0.3582 0.8428 11.00000 0.05 0.28 Q21 1 0.5667 0.2817 0.4449 11.00000 0.05 0.27 Q22 1 0.8026 0.2627 0.6204 11.00000 0.05 0.26 Q23 1 0.7151 -0.0342 0.5485 11.00000 0.05 0.26 Q24 1 0.5606 0.2170 0.6809 11.00000 0.05 0.26 Q25 1 0.5767 0.2425 0.4450 11.00000 0.05 0.25 Q26 1 0.9852 0.5335 0.8779 11.00000 0.05 0.25 Q27 1 0.8954 -0.0021 0.8409 11.00000 0.05 0.25 Q28 1 0.7642 -0.1621 0.5399 11.00000 0.05 0.25 Q29 1 0.9374 0.2575 0.6999 11.00000 0.05 0.25 Q30 1 0.9434 0.1798 1.0136 11.00000 0.05 0.24 Q31 1 0.8805 0.2372 1.0597 11.00000 0.05 0.24 Q32 1 0.5584 0.3422 0.3876 11.00000 0.05 0.23 Q33 1 0.7141 0.4688 0.4672 11.00000 0.05 0.23 Q34 1 0.8396 0.2866 0.8166 11.00000 0.05 0.23 Q35 1 0.8161 -0.2015 0.5629 11.00000 0.05 0.23 Q36 1 0.6810 0.4670 0.7063 11.00000 0.05 0.22 Q37 1 0.6640 0.2653 0.8865 11.00000 0.05 0.22 Q38 1 0.7246 0.3556 0.7369 11.00000 0.05 0.22 Q39 1 0.8619 0.0416 0.8191 11.00000 0.05 0.22 Q40 1 0.6682 0.2763 0.9149 11.00000 0.05 0.22 Q41 1 0.8743 -0.0395 0.8250 11.00000 0.05 0.22 Q42 1 0.6825 -0.0820 0.5374 11.00000 0.05 0.22 Q43 1 0.5450 0.2440 0.4239 11.00000 0.05 0.22 Q44 1 0.6794 0.4770 0.4449 11.00000 0.05 0.21 Q45 1 0.9639 0.0074 0.7241 11.00000 0.05 0.21 Q46 1 1.1197 0.1183 1.1737 11.00000 0.05 0.21 Q47 1 0.4200 0.5552 0.3550 11.00000 0.05 0.20 Q48 1 1.0296 0.2611 1.2469 11.00000 0.05 0.20 Q49 1 0.8538 0.3958 0.8627 11.00000 0.05 0.20 Q50 1 0.9808 0.1803 1.0778 11.00000 0.05 0.20 Q51 1 0.9766 0.2390 1.2008 11.00000 0.05 0.20 Q52 1 0.9225 0.5186 0.6218 11.00000 0.05 0.20 Q53 1 0.9879 0.1136 0.7360 11.00000 0.05 0.20 Q54 1 0.9371 0.5185 0.6379 11.00000 0.05 0.19 Q55 1 0.7702 0.2178 0.7231 11.00000 0.05 0.18 Q56 1 0.5713 0.2542 0.3894 11.00000 0.05 0.18 Q57 1 0.7731 -0.1225 0.5247 11.00000 0.05 0.18 Q58 1 0.7154 0.0206 0.5961 11.00000 0.05 0.18 Q59 1 1.1682 0.1533 1.1964 11.00000 0.05 0.18 Q60 1 0.8986 -0.1182 0.6402 11.00000 0.05 0.18 Q61 1 0.6252 0.1281 0.6622 11.00000 0.05 0.17 Q62 1 0.7839 0.1967 0.6073 11.00000 0.05 0.17 Q63 1 0.7137 0.2878 0.6645 11.00000 0.05 0.17 Q64 1 0.7216 -0.0243 0.7026 11.00000 0.05 0.17 Q65 1 0.4974 0.3755 0.4194 11.00000 0.05 0.17 Q66 1 0.6644 0.3448 0.5222 11.00000 0.05 0.17 Q67 1 1.0134 0.3766 0.8021 11.00000 0.05 0.17 Q68 1 0.6771 -0.1008 0.6694 11.00000 0.05 0.17 Q69 1 1.0586 0.1210 1.1248 11.00000 0.05 0.17 Q70 1 0.6614 0.0609 0.5935 11.00000 0.05 0.17 Q71 1 0.8158 0.1726 0.7979 11.00000 0.05 0.17 Q72 1 1.0000 -0.0822 0.7500 10.50000 0.05 0.16 Q73 1 0.8946 0.6045 0.7080 11.00000 0.05 0.16 Q74 1 0.9317 0.3628 0.9475 11.00000 0.05 0.16 Q75 1 0.8230 0.2212 0.6304 11.00000 0.05 0.16 Q76 1 0.4642 0.3390 0.4401 11.00000 0.05 0.16 Q77 1 0.8660 -0.0825 0.6412 11.00000 0.05 0.16 Q78 1 0.8789 0.6070 0.7313 11.00000 0.05 0.16 Q79 1 0.7237 0.6871 0.6418 11.00000 0.05 0.16 Q80 1 0.8976 0.5185 0.5864 11.00000 0.05 0.16 Q81 1 0.9537 0.4824 0.8170 11.00000 0.05 0.15 Q82 1 0.9860 0.4004 0.7444 11.00000 0.05 0.15 Q83 1 0.6690 0.2837 0.6404 11.00000 0.05 0.15 Q84 1 0.7642 0.2562 0.9457 11.00000 0.05 0.14 Q85 1 0.6835 0.2755 0.7093 11.00000 0.05 0.14 Q86 1 0.9474 0.2004 0.9174 11.00000 0.05 0.14 Q87 1 0.8880 -0.1405 0.6519 11.00000 0.05 0.14 Q88 1 0.9345 0.2016 0.8862 11.00000 0.05 0.14 Q89 1 0.9067 0.4600 0.8580 11.00000 0.05 0.13 Q90 1 0.4936 0.1346 0.7171 11.00000 0.05 0.13 Q91 1 0.9584 0.3529 0.6496 11.00000 0.05 0.13 Q92 1 0.8843 0.1767 0.6668 11.00000 0.05 0.13 Q93 1 0.7137 0.2429 0.8190 11.00000 0.05 0.13 Q94 1 0.7662 -0.1611 0.6511 11.00000 0.05 0.13 Q95 1 0.6969 0.0384 0.5039 11.00000 0.05 0.13 Q96 1 0.9790 0.3444 1.1807 11.00000 0.05 0.13 Q97 1 0.6416 0.4243 0.5047 11.00000 0.05 0.12 Q98 1 0.9928 0.3208 1.1125 11.00000 0.05 0.12 Q99 1 0.6155 0.3650 0.4931 11.00000 0.05 0.12 ; _shelx_res_checksum 69785 _shelx_hkl_file ; 2 0 0 51.19 5.40 2 0 0 54.89 5.30 -2 0 0 49.80 5.40 -4 0 0 1033.00 107.29 4 0 0 1098.99 107.19 6 0 0 0.40 0.90 -6 0 0 -1.00 1.00 8 0 0 1550.74 147.99 -8 0 0 1389.16 148.09 10 0 0 74.69 7.90 10 0 0 80.89 8.00 10 0 0 76.79 7.90 10 0 0 80.09 7.90 -10 0 0 80.69 7.90 -12 0 0 9.40 0.90 12 0 0 10.00 0.90 12 0 0 6.10 1.20 12 0 0 14.20 2.40 12 0 0 8.10 1.00 14 0 0 94.79 9.50 14 0 0 111.29 10.70 14 0 0 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0 21.30 2.20 12 2 0 22.10 2.20 12 2 0 20.60 2.20 -12 2 0 21.00 2.20 12 2 0 19.60 2.40 -12 2 0 21.60 2.20 12 2 0 21.90 2.20 14 -2 0 38.50 4.10 14 -2 0 42.80 4.10 14 -2 0 42.30 4.30 14 -2 0 44.40 6.40 14 -2 0 42.90 4.10 -14 -2 0 41.40 4.10 -14 2 0 35.80 4.10 14 2 0 43.10 4.10 14 2 0 41.10 4.10 14 2 0 38.60 4.30 14 2 0 38.70 4.10 -14 2 0 43.50 4.10 16 -2 0 28.30 3.10 -16 -2 0 26.90 2.70 16 -2 0 34.20 5.40 16 -2 0 28.60 2.80 16 -2 0 27.00 2.80 16 2 0 28.90 2.80 16 2 0 26.80 2.70 16 2 0 27.00 2.80 16 2 0 26.80 3.10 -16 2 0 27.70 2.80 -16 2 0 24.50 2.70 -18 -2 0 0.40 0.30 18 -2 0 0.10 0.20 -18 -2 0 0.70 0.20 18 2 0 1.00 1.00 -18 2 0 0.30 0.30 18 2 0 0.20 0.20 18 2 0 1.20 0.30 -20 -2 0 -0.20 0.30 20 -2 0 0.20 0.30 20 2 0 0.20 0.30 20 2 0 -0.20 0.10 -20 2 0 -0.10 0.40 20 2 0 -0.10 0.30 20 2 0 0.10 1.20 -22 -2 0 22.10 2.40 22 -2 0 21.20 2.30 22 2 0 22.70 3.10 -22 2 0 24.20 2.40 22 2 0 20.20 2.30 22 2 0 23.90 2.30 24 -2 0 0.60 0.30 -24 -2 0 0.30 0.40 24 2 0 0.00 0.30 -24 2 0 0.20 0.20 -24 2 0 0.10 0.50 26 -2 0 0.00 0.30 -26 -2 0 -0.10 0.20 -26 -2 0 0.30 0.40 -26 2 0 0.80 0.50 26 2 0 -0.10 0.30 -26 2 0 -0.10 0.20 28 -2 0 -0.50 0.30 -28 -2 0 0.70 0.50 -28 -2 0 0.30 0.20 28 2 0 -0.30 0.30 -28 2 0 0.00 0.40 -28 2 0 -0.10 0.20 -1 3 0 88.69 8.80 1 3 0 87.39 8.80 -3 -3 0 0.40 0.40 -3 -3 0 0.70 0.70 3 -3 0 0.70 1.10 3 3 0 1.50 0.30 -3 3 0 -1.60 1.30 5 -3 0 962.30 94.19 -5 3 0 901.61 94.19 7 -3 0 752.82 73.29 -7 3 0 687.93 74.09 7 3 0 743.23 73.29 9 -3 0 5.60 0.60 9 -3 0 6.00 0.60 9 -3 0 6.20 0.90 9 -3 0 12.90 2.60 -9 3 0 7.40 2.70 9 3 0 4.50 0.80 9 3 0 5.40 0.60 9 3 0 6.70 0.60 -9 3 0 6.10 0.70 9 3 0 6.50 0.70 11 -3 0 24.10 2.50 11 -3 0 24.00 2.50 11 -3 0 25.30 2.70 11 -3 0 29.70 4.00 11 3 0 25.30 2.50 11 3 0 23.80 2.70 -11 3 0 25.90 2.50 -11 3 0 22.70 2.50 11 3 0 24.20 2.50 11 3 0 24.10 2.50 13 -3 0 10.30 1.10 13 -3 0 10.50 1.10 13 -3 0 6.80 2.90 13 -3 0 13.20 1.50 13 -3 0 9.10 3.10 13 3 0 9.10 1.30 -13 3 0 10.30 1.00 13 3 0 10.50 1.10 13 3 0 10.30 1.10 -13 3 0 10.60 1.10 13 3 0 9.30 1.00 -15 -3 0 92.99 9.50 15 -3 0 99.19 11.90 15 -3 0 88.99 9.50 15 -3 0 100.79 9.70 15 3 0 94.09 9.50 15 3 0 91.79 9.50 -15 3 0 93.39 9.50 15 3 0 97.99 9.70 15 3 0 95.69 9.50 17 -3 0 40.20 4.40 -17 -3 0 42.30 4.40 17 -3 0 51.79 10.70 17 3 0 46.10 4.40 17 3 0 46.20 4.40 -17 3 0 44.20 4.40 17 3 0 42.00 4.40 17 3 0 42.00 4.70 19 -3 0 0.40 0.30 -19 -3 0 0.50 0.30 19 3 0 0.20 0.20 19 3 0 -0.90 1.00 19 3 0 0.60 0.30 19 3 0 0.40 0.10 -19 3 0 0.40 0.40 21 -3 0 8.20 1.10 -21 -3 0 9.20 1.20 21 3 0 10.10 1.10 -21 3 0 9.80 1.20 21 3 0 8.70 1.00 21 3 0 10.10 1.00 21 3 0 10.30 1.90 -23 -3 0 -0.10 0.40 23 -3 0 0.20 0.30 23 3 0 0.10 0.30 -23 3 0 0.30 0.20 -23 3 0 -0.10 0.40 23 3 0 0.00 0.30 23 3 0 -1.20 1.40 -25 -3 0 0.50 0.40 25 -3 0 0.40 0.30 -25 3 0 0.20 0.20 -25 3 0 0.00 0.50 25 3 0 0.40 0.30 27 -3 0 -0.20 0.30 -27 -3 0 0.20 0.10 -27 -3 0 0.20 0.40 -27 3 0 -0.20 0.50 -27 3 0 0.10 0.10 27 3 0 0.00 0.30 -29 -3 0 -0.10 0.10 29 -3 0 -0.10 0.30 29 3 0 -0.30 0.20 -29 3 0 0.10 0.10 0 -4 0 215.08 22.10 0 4 0 210.88 21.60 0 4 0 220.48 22.10 -2 -4 0 114.49 12.50 -2 -4 0 131.49 12.40 -2 4 0 118.49 12.10 2 4 0 115.69 12.10 -2 4 0 124.99 12.90 4 -4 0 4.90 1.70 -4 -4 0 7.50 1.20 -4 -4 0 8.00 1.10 4 4 0 7.10 0.70 -4 4 0 7.00 0.80 4 4 0 7.20 0.70 -4 4 0 4.60 1.80 6 -4 0 83.89 11.00 6 -4 0 106.39 10.00 -6 4 0 97.49 10.00 -6 4 0 82.89 11.20 6 4 0 101.69 10.00 6 4 0 103.59 10.00 8 4 0 265.47 25.40 8 4 0 229.38 25.40 -8 4 0 240.08 26.70 8 4 0 266.67 25.50 -8 4 0 260.77 25.50 10 -4 0 1.60 2.40 10 -4 0 3.10 0.30 -10 4 0 2.50 0.30 -10 4 0 2.20 0.40 10 4 0 3.40 0.30 10 4 0 2.90 0.60 10 4 0 2.80 0.30 10 4 0 3.10 0.40 12 -4 0 1.90 0.30 12 -4 0 5.00 2.70 12 4 0 2.20 0.70 -12 4 0 2.20 0.30 12 4 0 2.60 0.30 12 4 0 2.20 0.30 -12 4 0 2.20 0.40 12 4 0 3.00 0.30 14 -4 0 133.19 13.70 14 -4 0 150.78 15.70 14 4 0 134.19 13.70 14 4 0 140.69 13.80 -14 4 0 139.09 13.70 -14 4 0 124.79 13.70 14 4 0 134.29 13.70 14 4 0 143.49 13.70 16 -4 0 10.40 5.20 16 -4 0 10.20 1.10 -16 4 0 9.90 1.10 16 4 0 9.10 1.40 16 4 0 10.80 1.10 16 4 0 11.10 1.10 16 4 0 9.20 1.00 18 -4 0 4.70 0.50 -18 -4 0 3.70 0.50 -18 4 0 4.80 0.60 18 4 0 4.90 0.50 18 4 0 3.90 0.50 18 4 0 3.70 1.20 18 4 0 3.80 0.50 20 -4 0 0.80 0.30 -20 -4 0 2.10 0.40 20 4 0 1.70 0.20 20 4 0 1.70 0.30 -20 4 0 1.30 0.50 20 4 0 2.60 0.40 20 4 0 1.30 1.20 22 -4 0 -0.40 0.30 -22 -4 0 0.30 0.40 22 4 0 -0.30 0.20 22 4 0 0.20 0.30 22 4 0 0.30 0.30 -22 4 0 -0.10 0.50 -22 4 0 0.20 0.20 22 4 0 -1.30 1.30 24 -4 0 0.60 0.40 -24 -4 0 0.20 0.40 -24 4 0 0.60 0.50 24 4 0 0.00 0.30 24 4 0 4.10 1.60 24 4 0 0.10 0.30 -24 4 0 0.70 0.20 26 -4 0 0.40 0.30 -26 -4 0 1.50 0.40 -26 4 0 0.20 0.20 -26 4 0 0.00 0.50 26 4 0 0.20 0.30 28 -4 0 0.10 0.30 -28 -4 0 0.10 0.10 28 4 0 0.00 0.30 -28 4 0 0.00 0.20 -28 4 0 -0.50 0.50 -1 -5 0 264.47 29.60 -1 5 0 316.37 29.10 1 5 0 285.97 29.10 -1 5 0 289.07 29.90 3 -5 0 117.09 12.80 -3 -5 0 111.99 12.20 -3 -5 0 107.49 12.30 -3 5 0 118.59 13.00 -3 5 0 131.29 11.90 3 5 0 122.39 11.90 -3 5 0 114.69 11.90 -5 -5 0 72.29 7.60 5 -5 0 76.59 8.80 -5 -5 0 73.79 7.80 5 -5 0 81.69 7.50 5 5 0 66.59 7.50 -5 5 0 74.49 9.00 5 5 0 73.99 7.50 -5 5 0 71.19 7.50 5 5 0 79.79 7.50 7 -5 0 4.30 0.40 7 -5 0 5.00 2.40 7 5 0 4.00 0.40 -7 5 0 4.80 0.50 7 5 0 3.10 0.40 7 5 0 3.10 0.60 7 5 0 3.90 0.40 -7 5 0 7.30 2.60 9 -5 0 0.80 2.00 -9 5 0 -5.20 2.40 9 5 0 0.60 0.50 -9 5 0 0.40 0.20 9 5 0 1.00 0.20 9 5 0 0.60 0.10 11 -5 0 7.70 3.10 11 -5 0 9.80 0.90 11 5 0 8.40 0.90 11 5 0 10.40 1.20 -11 5 0 7.60 0.90 11 5 0 9.10 0.90 -11 5 0 9.10 1.00 11 5 0 9.60 0.90 13 -5 0 0.40 0.20 13 -5 0 2.10 3.20 13 -5 0 -1.80 3.20 13 5 0 0.40 0.20 13 5 0 0.00 0.60 13 5 0 0.70 0.20 -13 5 0 0.70 0.10 13 5 0 0.50 0.20 -13 5 0 1.00 0.30 15 -5 0 14.90 1.50 15 -5 0 24.70 5.60 15 5 0 14.60 1.90 15 5 0 13.80 1.50 -15 5 0 13.30 1.50 15 5 0 14.50 1.50 15 5 0 15.20 1.50 -15 5 0 15.60 1.60 17 -5 0 5.00 0.70 -17 5 0 6.30 0.70 17 5 0 5.90 0.60 17 5 0 5.00 1.30 17 5 0 5.70 0.70 17 5 0 7.00 0.70 -19 -5 0 10.20 1.20 19 -5 0 11.30 1.20 -19 5 0 11.70 1.40 19 5 0 12.80 1.20 19 5 0 13.20 1.20 19 5 0 11.00 1.20 19 5 0 12.50 1.90 21 -5 0 0.10 0.30 -21 -5 0 0.30 0.30 21 5 0 0.60 0.30 21 5 0 0.30 0.30 -21 5 0 0.50 0.20 21 5 0 -0.30 1.20 -21 5 0 0.10 0.50 21 5 0 0.50 0.20 23 -5 0 1.00 0.40 -23 -5 0 1.70 0.40 -23 5 0 1.80 0.60 23 5 0 1.00 0.30 23 5 0 2.80 1.40 23 5 0 2.50 0.40 -23 5 0 2.00 0.30 25 -5 0 0.60 0.40 -25 -5 0 1.30 0.40 25 5 0 0.80 0.30 -25 5 0 1.20 0.60 -25 5 0 1.50 0.20 25 5 0 1.80 0.40 27 -5 0 0.60 0.30 -27 -5 0 1.10 0.20 -27 -5 0 1.70 0.60 -27 5 0 1.90 0.20 27 5 0 0.80 0.30 -27 5 0 1.90 0.60 29 -5 0 0.70 0.30 -29 -5 0 0.40 0.10 -29 5 0 0.80 0.20 0 6 0 71.39 7.30 0 6 0 74.19 7.30 -2 -6 0 9.90 2.00 2 -6 0 6.30 2.00 -2 -6 0 11.00 1.80 2 6 0 9.00 0.90 -2 6 0 8.10 3.50 2 6 0 9.10 0.90 2 6 0 9.50 0.90 2 6 0 7.80 1.00 -2 6 0 9.50 1.00 -4 -6 0 14.20 2.40 4 -6 0 14.70 3.30 -4 -6 0 15.50 2.30 -4 6 0 15.80 4.60 4 6 0 16.00 1.70 -4 6 0 18.50 1.80 -4 6 0 17.50 1.70 -4 6 0 17.20 1.70 4 6 0 18.50 1.70 6 -6 0 56.59 7.20 -6 6 0 52.39 5.30 -6 6 0 52.99 5.30 6 6 0 53.29 5.30 -6 6 0 51.99 7.70 6 6 0 57.39 5.40 -6 6 0 54.89 5.30 6 6 0 49.99 5.30 6 6 0 51.39 5.30 8 -6 0 173.08 16.30 -8 6 0 169.78 18.30 8 6 0 163.88 16.30 8 6 0 152.68 16.20 8 6 0 170.78 16.30 -8 6 0 158.98 16.30 8 6 0 155.98 16.20 -8 6 0 155.58 16.20 10 -6 0 137.49 13.30 10 -6 0 146.79 15.30 10 6 0 139.49 13.40 -10 6 0 124.69 13.30 -10 6 0 135.59 13.30 10 6 0 128.19 13.30 10 6 0 131.99 13.30 10 6 0 125.19 13.30 12 -6 0 0.60 0.20 12 -6 0 -1.60 4.00 12 6 0 0.70 0.20 12 6 0 0.70 0.20 -12 6 0 0.20 0.20 -12 6 0 0.60 0.20 12 6 0 0.40 0.20 12 6 0 1.30 0.60 14 -6 0 1.20 0.20 14 -6 0 0.80 4.50 -14 6 0 1.30 0.30 14 6 0 0.60 0.70 14 6 0 1.00 0.30 14 6 0 1.10 0.20 14 6 0 1.20 0.20 -14 6 0 1.20 0.20 16 -6 0 3.50 0.50 16 6 0 4.00 0.50 16 6 0 3.90 0.50 16 6 0 4.50 1.00 -16 6 0 4.00 0.60 16 6 0 4.20 0.50 18 -6 0 -0.40 0.20 18 6 0 0.10 0.30 -18 6 0 -0.70 0.40 18 6 0 0.00 0.20 18 6 0 0.80 1.10 18 6 0 -0.20 0.20 20 -6 0 0.00 0.30 20 6 0 0.10 0.30 -20 6 0 -0.30 0.50 20 6 0 0.60 0.30 20 6 0 0.30 0.20 20 6 0 2.40 1.40 -20 6 0 0.40 0.20 -22 -6 0 0.20 0.30 22 -6 0 0.10 0.30 -22 6 0 -0.10 0.20 22 6 0 -0.10 0.30 22 6 0 -0.50 1.20 22 6 0 0.00 0.20 -22 6 0 0.10 0.50 22 6 0 0.10 0.30 24 -6 0 0.20 0.40 -24 -6 0 0.60 0.40 -24 6 0 0.60 0.20 24 6 0 1.10 0.30 -24 6 0 0.80 0.50 24 6 0 0.60 0.40 24 6 0 1.90 1.60 26 -6 0 0.50 0.40 -26 -6 0 0.90 0.40 -26 6 0 0.30 0.50 26 6 0 0.00 0.30 26 6 0 0.20 0.30 -26 6 0 0.40 0.20 28 -6 0 0.40 0.30 -28 -6 0 0.00 0.10 -28 6 0 -0.10 0.20 -28 6 0 -0.20 0.50 28 6 0 -0.20 0.30 1 -7 0 355.46 41.10 -1 -7 0 434.96 40.90 1 7 0 385.26 40.30 -1 7 0 425.46 40.30 3 -7 0 34.30 4.60 -3 -7 0 19.60 3.20 -3 -7 0 24.90 3.20 3 7 0 22.30 2.40 -3 7 0 19.70 3.70 -3 7 0 24.00 2.40 3 7 0 22.40 2.40 -3 7 0 26.20 2.30 3 7 0 22.50 2.40 -3 7 0 21.70 2.40 3 7 0 24.40 2.40 -5 -7 0 4.80 1.10 -5 -7 0 1.60 1.50 5 -7 0 8.10 4.10 5 7 0 3.80 0.40 5 7 0 4.30 0.50 -5 7 0 4.50 0.50 -5 7 0 4.50 0.40 -5 7 0 1.10 2.50 5 7 0 4.30 0.50 5 7 0 4.20 0.50 5 7 0 5.70 0.70 -5 7 0 4.40 0.60 7 -7 0 152.88 15.10 -7 7 0 133.69 13.10 -7 7 0 132.29 15.30 7 7 0 125.79 13.10 7 7 0 125.09 13.10 7 7 0 117.59 13.10 7 7 0 139.89 13.20 -7 7 0 128.09 13.10 -7 7 0 138.49 13.10 9 -7 0 2.20 0.20 9 -7 0 1.60 2.80 9 7 0 1.60 0.20 9 7 0 2.70 0.30 9 7 0 1.60 0.20 9 7 0 1.90 0.60 11 -7 0 25.00 2.50 11 -7 0 18.40 4.80 11 7 0 24.60 2.50 -11 7 0 23.80 2.50 11 7 0 23.60 2.50 11 7 0 26.80 2.70 -11 7 0 24.50 2.50 11 7 0 24.60 2.50 13 -7 0 0.10 0.20 13 7 0 0.20 0.20 13 7 0 0.30 0.20 -13 7 0 0.70 0.30 -13 7 0 0.30 0.20 13 7 0 0.10 0.20 13 7 0 0.10 0.60 15 -7 0 11.50 6.70 15 -7 0 0.40 0.20 -15 7 0 1.10 0.30 15 7 0 0.60 0.20 15 7 0 0.60 0.20 15 7 0 1.10 0.20 15 7 0 1.50 0.80 -15 7 0 1.10 0.20 17 -7 0 0.20 0.20 -17 7 0 0.80 0.40 17 7 0 0.00 0.30 17 7 0 0.50 0.20 17 7 0 0.50 0.20 17 7 0 0.40 0.90 -17 7 0 0.20 0.20 19 -7 0 2.30 0.40 -19 -7 0 2.50 0.30 19 7 0 2.00 0.40 19 7 0 0.60 1.30 19 7 0 2.40 0.40 19 7 0 3.30 0.30 -19 7 0 3.10 0.30 -19 7 0 1.70 0.50 21 -7 0 3.70 0.50 -21 -7 0 3.40 0.50 21 7 0 5.10 1.60 21 7 0 4.30 0.50 21 7 0 2.50 0.50 -21 7 0 4.10 0.70 -21 7 0 3.90 0.40 23 -7 0 -0.20 0.30 -23 -7 0 0.00 0.40 23 7 0 -0.80 1.40 -23 7 0 0.10 0.50 23 7 0 0.00 0.30 -23 7 0 0.00 0.20 23 7 0 0.30 0.30 23 7 0 -0.10 0.20 25 -7 0 0.20 0.40 -25 -7 0 0.50 0.40 25 7 0 -1.10 1.20 25 7 0 0.10 0.30 -25 7 0 0.60 0.50 25 7 0 0.60 0.30 -25 7 0 0.60 0.20 27 -7 0 0.30 0.40 -27 -7 0 0.50 0.10 27 7 0 1.20 0.30 27 7 0 0.40 0.30 -27 7 0 0.90 0.20 -27 7 0 0.30 0.60 0 8 0 26.60 2.60 0 8 0 23.10 2.60 0 8 0 24.60 2.60 0 8 0 28.30 2.60 2 -8 0 7.80 3.50 -2 -8 0 3.60 1.70 -2 -8 0 4.10 1.70 2 8 0 5.00 0.60 -2 8 0 5.60 0.60 -2 8 0 4.70 0.60 2 8 0 5.30 0.50 2 8 0 5.80 0.60 2 8 0 5.50 0.60 2 8 0 6.00 0.60 -2 8 0 5.60 0.70 -2 8 0 5.40 0.50 -4 -8 0 6.00 1.80 -4 -8 0 5.80 1.50 4 -8 0 13.80 4.70 4 8 0 4.00 0.50 4 8 0 2.90 0.60 -4 8 0 3.80 0.50 -4 8 0 3.00 0.40 4 8 0 3.90 0.40 4 8 0 4.40 0.40 4 8 0 3.40 0.40 -4 8 0 3.90 3.00 6 -8 0 6.60 3.20 -6 -8 0 1.00 0.80 -6 -8 0 1.20 1.40 -6 8 0 -0.10 0.30 -6 8 0 1.50 4.70 -6 8 0 1.00 0.10 6 8 0 0.50 0.20 -6 8 0 0.50 0.20 6 8 0 1.40 0.10 6 8 0 0.70 0.50 8 -8 0 4.60 3.60 8 -8 0 7.50 0.80 8 8 0 7.80 0.80 8 8 0 6.90 1.00 8 8 0 7.10 0.80 -8 8 0 7.20 0.80 -8 8 0 8.20 0.90 8 8 0 7.30 0.80 10 -8 0 1.90 0.30 10 -8 0 1.60 2.80 -10 8 0 2.40 0.30 -10 8 0 1.20 0.40 -10 8 0 2.00 0.20 10 8 0 1.70 0.20 10 8 0 2.10 0.30 10 8 0 1.90 0.70 10 8 0 1.80 0.20 12 -8 0 84.49 12.20 12 -8 0 80.69 8.30 12 -8 0 82.19 12.60 -12 8 0 82.29 8.30 -12 8 0 82.19 8.30 12 8 0 82.59 8.40 12 8 0 76.39 8.30 -12 8 0 81.49 8.20 12 8 0 88.89 8.30 14 -8 0 38.00 10.70 14 -8 0 50.19 5.20 14 8 0 48.70 5.20 14 8 0 50.89 5.50 -14 8 0 56.49 5.30 -14 8 0 52.39 5.20 -14 8 0 52.99 5.20 16 -8 0 -0.10 0.20 16 8 0 -0.40 0.80 16 8 0 -0.20 0.20 16 8 0 -0.20 0.20 -16 8 0 0.20 0.40 -16 8 0 -0.20 0.20 16 8 0 0.10 0.20 18 -8 0 0.30 0.30 18 8 0 1.40 0.90 -18 8 0 0.20 0.20 -18 8 0 0.30 0.50 18 8 0 0.50 0.20 18 8 0 0.90 0.20 18 8 0 0.40 0.30 20 -8 0 10.30 1.20 -20 -8 0 9.50 1.10 20 8 0 12.70 1.20 -20 8 0 13.20 1.40 -20 8 0 11.20 1.10 20 8 0 9.40 1.10 20 8 0 12.80 2.20 22 -8 0 0.40 0.30 -22 -8 0 1.00 0.40 -22 8 0 0.80 0.20 -22 8 0 0.60 0.60 22 8 0 1.40 0.40 22 8 0 0.40 1.40 22 8 0 1.60 0.30 22 8 0 0.70 0.30 24 -8 0 0.30 0.30 -24 -8 0 0.80 0.30 24 8 0 -0.10 0.20 -24 8 0 -0.30 0.50 24 8 0 0.00 0.30 24 8 0 -0.20 0.20 24 8 0 0.50 1.40 -24 8 0 0.20 0.20 26 -8 0 0.10 0.40 -26 8 0 -0.30 0.60 26 8 0 0.00 0.20 26 8 0 0.00 0.30 -26 8 0 0.00 0.20 28 -8 0 0.20 0.30 28 8 0 0.10 0.20 -28 8 0 0.00 0.20 -1 -9 0 21.60 3.80 -1 -9 0 18.30 3.30 1 -9 0 13.50 3.30 -1 9 0 20.80 2.10 1 9 0 19.20 2.10 1 9 0 20.00 2.10 1 9 0 20.80 2.10 -1 9 0 19.30 2.10 1 9 0 22.90 2.10 -1 9 0 21.60 2.10 -1 9 0 20.50 2.10 1 9 0 21.10 2.10 -3 -9 0 66.09 8.00 3 -9 0 63.99 9.20 3 9 0 71.69 7.20 3 9 0 73.49 7.20 3 9 0 65.29 7.10 -3 9 0 69.19 7.10 -3 9 0 65.99 7.10 -3 9 0 73.69 7.20 -3 9 0 79.99 7.20 3 9 0 74.09 7.10 5 -9 0 25.50 5.50 -5 -9 0 17.90 3.30 -5 -9 0 15.60 2.70 5 9 0 19.40 2.00 5 9 0 21.80 2.00 -5 9 0 19.30 2.00 -5 9 0 19.10 2.00 5 9 0 22.10 2.20 5 9 0 22.20 2.10 5 9 0 19.30 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2 8 -2.8098 0.0168 20 2 9 7.2344 0.0193 20 2 10 -2.5881 0.0702 20 2 11 -1.4213 -0.0597 20 2 12 0.4954 -0.0017 20 2 13 -2.3297 -0.0092 20 4 0 -1.0929 -0.0558 20 4 1 2.4697 0.1401 20 4 2 4.2721 -0.0268 20 4 3 3.3292 -0.0169 20 4 4 -7.4727 0.0574 20 4 5 -2.0180 -0.1133 20 4 6 -0.5592 0.0561 20 4 7 3.7182 0.0713 20 4 8 1.6469 -0.0346 20 4 9 4.6798 0.0357 20 4 10 -1.3524 -0.0404 20 4 11 -2.1631 -0.0507 20 4 12 -0.0845 0.0556 20 6 0 1.3850 0.0148 20 6 1 1.1084 0.1042 20 6 2 -0.5672 -0.0259 20 6 3 1.9875 -0.0050 20 6 4 -3.9029 0.0247 20 6 5 -1.7121 -0.0673 20 6 6 -0.5194 0.0064 20 6 7 -0.2303 0.0485 20 6 8 8.0491 0.0179 20 6 9 -1.3775 0.0364 20 6 10 -4.0479 -0.0127 20 6 11 -2.4240 -0.0134 20 6 12 0.6750 0.0075 20 8 0 0.6119 -0.0437 20 8 1 -0.0833 0.0701 20 8 2 -3.0026 0.0707 20 8 3 -1.2112 -0.0176 20 8 4 -0.8486 0.0095 20 8 5 1.6119 -0.0172 20 8 6 1.8358 -0.0716 20 8 7 0.6720 0.0335 20 8 8 -0.9345 0.0289 20 8 9 -1.5057 0.0197 20 8 10 -1.0669 0.0218 20 8 11 0.4090 -0.0210 20 8 12 1.1323 -0.0189 20 10 0 0.6574 -0.0503 20 10 1 -3.2492 0.0533 20 10 2 -1.8508 0.0139 20 10 3 0.5555 -0.0550 20 10 4 0.6942 0.0546 20 10 5 1.9620 -0.0090 20 10 6 0.2950 -0.0202 20 10 7 0.7839 0.0159 20 10 8 -1.8514 -0.0195 20 10 9 -0.2172 -0.0085 20 10 10 -0.9641 0.0136 20 10 11 -0.1119 -0.0213 20 12 0 1.2496 0.0041 20 12 1 -0.2121 0.0081 20 12 2 -0.4519 0.0284 20 12 3 -2.3922 -0.0055 20 12 4 -1.1573 0.0001 20 12 5 0.3672 0.0113 20 12 6 0.0506 -0.0139 20 12 7 -2.1396 0.0043 20 12 8 1.4357 -0.0047 20 12 9 0.6191 -0.0033 20 12 10 0.2515 0.0270 20 14 0 1.8191 -0.0230 20 14 1 -2.3299 0.0005 20 14 2 0.4435 0.0386 20 14 3 -5.1761 -0.0290 20 14 4 -3.5941 -0.0136 20 14 5 -0.0659 -0.0051 20 14 6 1.9603 -0.0360 20 14 7 -0.5530 0.0010 20 14 8 -0.1511 -0.0035 20 14 9 0.6807 -0.0064 20 16 0 -0.6473 -0.0240 20 16 1 0.5429 -0.0180 20 16 2 1.6565 0.0015 20 16 3 -2.3245 0.0008 20 16 4 1.1209 0.0146 20 16 5 1.0890 0.0154 20 16 6 0.0202 -0.0081 20 16 7 0.3612 -0.0048 20 16 8 -1.6189 0.0020 20 18 0 -0.7271 0.0152 20 18 1 -1.9141 -0.0093 20 18 2 2.8870 0.0058 20 18 3 0.2309 0.0134 20 18 4 0.6380 -0.0188 20 18 5 -1.1677 0.0199 20 18 6 0.8022 -0.0025 20 20 0 -1.1039 0.0158 20 20 1 0.3775 0.0041 20 20 2 1.3863 0.0181 20 20 3 0.4076 0.0155 20 20 4 -0.5475 -0.0137 20 22 0 -1.2955 0.0150 21 1 0 5.4348 0.2399 21 1 1 -1.7283 -0.0916 21 1 2 0.3088 0.0280 21 1 3 -3.4891 0.0626 21 1 4 -1.4930 -0.0848 21 1 5 -0.3098 0.1447 21 1 6 0.3158 0.0133 21 1 7 -3.2231 -0.0254 21 1 8 2.7953 0.0828 21 1 9 -1.2986 -0.0831 21 1 10 0.5602 -0.0330 21 1 11 -0.7988 -0.0107 21 1 12 0.0488 -0.0541 21 3 0 1.0365 -0.1138 21 3 1 -7.0065 0.1748 21 3 2 -0.8711 0.0315 21 3 3 -1.6159 0.0842 21 3 4 -0.4713 -0.0030 21 3 5 -0.0708 -0.1582 21 3 6 -2.0167 0.0125 21 3 7 -2.7853 -0.0401 21 3 8 2.1896 -0.0096 21 3 9 -3.1539 0.1353 21 3 10 0.2569 0.0224 21 3 11 0.2138 -0.0315 21 3 12 -1.8643 0.0039 21 5 0 -3.8630 0.0069 21 5 1 -4.9421 -0.0045 21 5 2 4.8063 -0.0394 21 5 3 -0.5603 0.1357 21 5 4 -0.5305 -0.0113 21 5 5 -3.4671 -0.0719 21 5 6 -1.1723 0.0291 21 5 7 -0.6577 -0.0435 21 5 8 1.3633 0.0152 21 5 9 0.5965 0.0387 21 5 10 0.0159 -0.0074 21 5 11 0.7441 -0.0075 21 7 0 -2.6299 -0.0339 21 7 1 -4.1067 -0.0335 21 7 2 3.4736 0.0310 21 7 3 3.7605 0.0454 21 7 4 2.9916 0.0003 21 7 5 -5.2544 -0.0094 21 7 6 -3.0298 -0.0034 21 7 7 2.6594 0.0017 21 7 8 -1.0658 -0.0017 21 7 9 1.5926 0.0075 21 7 10 0.0576 0.0105 21 7 11 -2.5475 -0.0334 21 9 0 -2.9189 -0.0412 21 9 1 1.9835 0.0682 21 9 2 2.2945 -0.0065 21 9 3 -1.4388 0.0131 21 9 4 -0.7310 0.0512 21 9 5 -1.0644 -0.0746 21 9 6 0.2007 -0.0300 21 9 7 -0.8708 0.0083 21 9 8 0.6288 -0.0389 21 9 9 2.4474 0.0458 21 9 10 1.9380 0.0185 21 11 0 0.0165 -0.0345 21 11 1 -0.2857 0.0008 21 11 2 1.0834 -0.0390 21 11 3 0.9926 0.0222 21 11 4 -2.5668 0.0128 21 11 5 -0.1407 -0.0154 21 11 6 1.3456 -0.0064 21 11 7 0.5387 -0.0179 21 11 8 1.1291 -0.0275 21 11 9 -0.7634 0.0066 21 11 10 -1.2698 0.0010 21 13 0 2.5861 -0.0495 21 13 1 -0.5202 -0.0165 21 13 2 0.7021 0.0260 21 13 3 1.5458 -0.0240 21 13 4 -0.2963 0.0378 21 13 5 0.5395 0.0184 21 13 6 0.7396 -0.0016 21 13 7 2.1601 0.0215 21 13 8 0.3282 -0.0058 21 13 9 -1.7324 -0.0384 21 15 0 -2.1559 -0.0102 21 15 1 2.8197 0.0252 21 15 2 -1.6376 -0.0021 21 15 3 -0.5864 -0.0347 21 15 4 -0.8307 0.0245 21 15 5 0.0756 -0.0303 21 15 6 0.4588 -0.0130 21 15 7 3.1330 0.0242 21 17 0 0.6653 -0.0016 21 17 1 0.0111 -0.0273 21 17 2 0.5534 0.0111 21 17 3 2.2445 0.0085 21 17 4 -0.7000 0.0084 21 17 5 0.1080 0.0003 21 17 6 -0.0628 0.0148 21 19 0 0.2989 -0.0028 21 19 1 -2.2478 -0.0146 21 19 2 -0.6657 0.0112 21 19 3 -0.7869 -0.0105 21 19 4 -0.5320 0.0215 21 21 0 0.7415 0.0122 22 0 0 -0.9297 0.1409 22 0 2 -0.1892 0.2048 22 0 4 0.5800 -0.2242 22 0 6 1.4684 -0.1367 22 0 8 0.3260 0.1614 22 0 10 1.0175 0.1069 22 2 0 0.4153 -0.1089 22 2 1 -3.3856 -0.1075 22 2 2 -1.0023 -0.0283 22 2 3 1.7365 0.0177 22 2 4 -1.6890 0.1015 22 2 5 0.1934 0.0171 22 2 6 0.4234 0.0315 22 2 7 5.4567 -0.0538 22 2 8 -0.1431 -0.0769 22 2 9 4.2180 0.0262 22 2 10 -0.1675 -0.0307 22 2 11 -1.0064 0.0397 22 4 0 3.4201 0.0097 22 4 1 -0.3142 -0.0752 22 4 2 -2.6241 -0.0187 22 4 3 0.0943 0.0746 22 4 4 -2.3477 -0.0362 22 4 5 3.8274 0.0129 22 4 6 5.1195 -0.0099 22 4 7 2.1442 -0.0933 22 4 8 1.1227 0.0332 22 4 9 1.3091 0.0093 22 4 10 -0.2824 -0.0405 22 4 11 -0.3000 0.1021 22 6 0 -0.4667 0.0107 22 6 1 0.8451 -0.0774 22 6 2 -1.6629 -0.0032 22 6 3 -1.8956 0.0619 22 6 4 -5.3673 -0.0078 22 6 5 1.2623 0.0309 22 6 6 4.7270 -0.0187 22 6 7 1.1655 -0.0787 22 6 8 -0.2534 -0.0133 22 6 9 0.9105 0.0050 22 6 10 2.0278 0.0169 22 8 0 0.7646 -0.0336 22 8 1 -1.3039 -0.0196 22 8 2 -0.2556 -0.0283 22 8 3 0.0287 0.0225 22 8 4 0.1785 0.0514 22 8 5 1.1694 -0.0067 22 8 6 -0.3133 0.0340 22 8 7 0.8436 -0.0174 22 8 8 -0.8432 -0.0286 22 8 9 -0.9174 0.0116 22 8 10 -0.7212 0.0062 22 10 0 0.1473 0.0312 22 10 1 -0.3407 0.0030 22 10 2 -2.5993 -0.0575 22 10 3 1.2840 0.0679 22 10 4 3.0598 0.0021 22 10 5 2.7852 -0.0265 22 10 6 -0.7148 0.0360 22 10 7 -0.5806 -0.0098 22 10 8 -1.9258 0.0036 22 10 9 2.0064 0.0113 22 12 0 -2.5024 -0.0240 22 12 1 -1.9653 0.0094 22 12 2 -0.0761 -0.0285 22 12 3 1.0202 0.0080 22 12 4 0.7453 0.0067 22 12 5 -1.9891 -0.0066 22 12 6 -0.8588 -0.0001 22 12 7 -0.7281 0.0079 22 12 8 0.3123 -0.0413 22 14 0 -0.0712 -0.0328 22 14 1 -2.1638 0.0262 22 14 2 -0.2551 -0.0297 22 14 3 0.4197 -0.0001 22 14 4 1.4069 0.0429 22 14 5 -1.4714 0.0079 22 14 6 -3.3302 0.0114 22 14 7 0.1577 0.0165 22 16 0 2.0851 0.0031 22 16 1 -1.9017 0.0213 22 16 2 -0.2998 -0.0134 22 16 3 -0.9076 -0.0016 22 16 4 0.6971 -0.0080 22 16 5 -0.5089 -0.0048 22 18 0 0.1987 -0.0296 22 18 1 3.0835 0.0231 22 18 2 1.9964 0.0196 22 18 3 -0.3184 -0.0080 22 20 0 1.1304 -0.0279 23 1 0 0.3889 -0.1593 23 1 1 -0.5209 0.0593 23 1 2 0.5468 0.0248 23 1 3 1.6853 -0.0943 23 1 4 -0.5363 0.0766 23 1 5 -0.9251 -0.0539 23 1 6 -1.4699 -0.0581 23 1 7 0.1348 0.0651 23 1 8 -1.4058 -0.0229 23 1 9 -1.1584 -0.0173 23 1 10 -1.0479 0.0494 23 3 0 -1.5011 -0.0038 23 3 1 -0.0985 -0.1530 23 3 2 0.8753 -0.0341 23 3 3 0.7690 0.0668 23 3 4 -2.7472 -0.0021 23 3 5 -3.9837 0.1378 23 3 6 -0.8809 0.0167 23 3 7 -1.4867 -0.1053 23 3 8 1.1113 -0.0137 23 3 9 -1.7984 -0.0598 23 3 10 -2.2868 0.0111 23 5 0 3.7369 0.0104 23 5 1 0.3415 -0.1136 23 5 2 -0.0287 0.0214 23 5 3 -0.7892 -0.0365 23 5 4 1.6185 -0.0053 23 5 5 -0.8059 0.0683 23 5 6 -0.0786 -0.0106 23 5 7 0.6422 0.0055 23 5 8 -1.6913 0.0193 23 5 9 0.4976 -0.0492 23 7 0 -0.1017 0.0320 23 7 1 0.5306 -0.0480 23 7 2 1.9250 -0.0498 23 7 3 -1.9207 -0.0002 23 7 4 -0.6863 0.0285 23 7 5 -1.3473 0.0183 23 7 6 -0.5577 0.0041 23 7 7 1.3507 0.0154 23 7 8 1.5278 0.0035 23 7 9 -0.1194 -0.0016 23 9 0 -0.2675 0.0208 23 9 1 2.0290 -0.0244 23 9 2 2.8851 -0.0436 23 9 3 -1.0565 0.0518 23 9 4 -3.5178 -0.0102 23 9 5 -1.7485 0.0500 23 9 6 0.1511 0.0495 23 9 7 3.7160 -0.0503 23 9 8 0.2670 -0.0022 23 11 0 3.8735 0.0465 23 11 1 0.2503 -0.0394 23 11 2 -0.1939 0.0092 23 11 3 -1.7615 -0.0059 23 11 4 -0.1287 -0.0090 23 11 5 0.2708 0.0075 23 11 6 1.6330 0.0361 23 11 7 0.2965 -0.0374 23 13 0 1.5061 0.0239 23 13 1 -0.3489 0.0121 23 13 2 -2.5806 -0.0311 23 13 3 -1.3451 -0.0067 23 13 4 -0.8450 -0.0018 23 13 5 2.3861 -0.0090 23 13 6 1.5680 0.0245 23 15 0 0.0772 0.0033 23 15 1 -0.0974 0.0020 23 15 2 -0.4841 -0.0278 23 15 3 -1.0300 0.0349 23 15 4 0.4625 -0.0045 23 15 5 2.6583 -0.0045 23 17 0 -0.1809 0.0048 23 17 1 -1.4655 -0.0129 23 17 2 -0.5161 0.0021 23 17 3 -0.8553 -0.0037 23 19 0 1.7075 -0.0021 24 0 0 2.0448 -0.3505 24 0 2 -3.7294 0.0551 24 0 4 1.6517 0.2448 24 0 6 2.2319 -0.0010 24 0 8 -0.6173 -0.1744 24 2 0 -1.7273 0.0468 24 2 1 0.0882 0.0870 24 2 2 -1.2867 -0.0525 24 2 3 -1.9192 -0.0656 24 2 4 2.3927 -0.0526 24 2 5 2.8632 0.0132 24 2 6 1.7271 0.0307 24 2 7 -0.8594 0.0100 24 2 8 0.0547 0.0218 24 2 9 1.8138 -0.0076 24 4 0 -2.5809 0.0316 24 4 1 0.9223 -0.0318 24 4 2 -0.6272 0.0242 24 4 3 -0.3812 -0.0907 24 4 4 1.2829 0.0211 24 4 5 -0.3223 0.0867 24 4 6 0.8559 -0.0265 24 4 7 0.8728 0.0047 24 4 8 -2.1917 0.0141 24 6 0 0.6277 0.0031 24 6 1 -1.4007 0.0035 24 6 2 -0.2330 0.0169 24 6 3 0.8784 -0.0721 24 6 4 0.9966 -0.0383 24 6 5 -0.0789 0.0471 24 6 6 0.6960 0.0364 24 6 7 -0.1144 0.0315 24 6 8 1.8889 -0.0113 24 8 0 0.7537 0.0558 24 8 1 -2.0693 -0.0233 24 8 2 -1.5434 -0.0110 24 8 3 -0.0012 -0.0046 24 8 4 -1.3763 -0.0859 24 8 5 1.0081 0.0132 24 8 6 -1.1241 0.0242 24 8 7 -0.0073 -0.0197 24 10 0 -1.2191 0.0445 24 10 1 0.1755 -0.0375 24 10 2 0.8280 0.0317 24 10 3 1.0062 0.0096 24 10 4 1.3368 -0.0351 24 10 5 -0.4625 0.0268 24 10 6 -0.2405 -0.0360 24 10 7 -1.1283 0.0311 24 12 0 -0.5176 0.0253 24 12 1 1.9681 -0.0096 24 12 2 -0.2197 -0.0124 24 12 3 1.7064 0.0013 24 12 4 1.0230 -0.0083 24 12 5 -0.7359 0.0189 24 14 0 -0.5540 0.0401 24 14 1 0.6446 -0.0255 24 14 2 1.8147 -0.0147 24 14 3 -1.1207 0.0037 24 14 4 -2.5634 -0.0095 24 16 0 1.1171 -0.0093 24 16 1 1.9124 -0.0068 24 16 2 0.5977 -0.0001 25 1 0 -2.0014 0.0564 25 1 1 -0.3218 0.0617 25 1 2 1.4587 -0.0713 25 1 3 0.3697 0.0588 25 1 4 -0.5222 -0.0253 25 1 5 0.5668 -0.0180 25 1 6 0.0524 0.0371 25 1 7 1.2011 0.0224 25 3 0 -0.5640 0.0544 25 3 1 2.6746 0.0444 25 3 2 -4.4145 0.0152 25 3 3 -0.8244 -0.1196 25 3 4 1.4349 -0.0095 25 3 5 -0.2051 -0.0411 25 3 6 -1.0448 -0.0100 25 3 7 3.9116 0.1061 25 5 0 0.4238 -0.0433 25 5 1 0.5947 0.0581 25 5 2 -3.2299 0.0095 25 5 3 -1.1230 -0.0512 25 5 4 0.0336 0.0290 25 5 5 -1.2859 -0.0575 25 5 6 0.6067 -0.0073 25 5 7 1.1924 0.0410 25 7 0 0.6491 0.0091 25 7 1 1.7396 0.0728 25 7 2 -1.5689 0.0004 25 7 3 -1.2922 -0.0356 25 7 4 0.8702 0.0085 25 7 5 1.3225 -0.0023 25 7 6 1.5446 0.0312 25 9 0 0.9614 0.0178 25 9 1 -1.9995 -0.0174 25 9 2 -1.5694 0.0561 25 9 3 -2.6751 -0.0570 25 9 4 0.7886 -0.0253 25 9 5 1.3576 0.0195 25 9 6 1.3658 0.0020 25 11 0 -0.7987 -0.0473 25 11 1 -0.7262 0.0018 25 11 2 -0.1213 0.0483 25 11 3 -0.6912 -0.0177 25 11 4 -0.2285 0.0193 25 11 5 -0.2488 -0.0061 25 13 0 -0.1681 -0.0005 25 13 1 -2.6814 0.0109 25 13 2 0.4159 0.0003 25 13 3 1.2895 0.0385 25 15 0 -1.2165 0.0217 25 15 1 -2.4488 -0.0264 26 0 0 1.8425 0.3249 26 0 2 -0.7300 -0.1697 26 0 4 0.2882 -0.1069 26 0 6 -2.6422 0.1231 26 2 0 1.6200 0.0448 26 2 1 1.1848 0.0101 26 2 2 0.9661 0.0556 26 2 3 -1.5519 0.0095 26 2 4 0.6278 0.0109 26 2 5 -0.2713 -0.0140 26 2 6 -1.1360 -0.0347 26 4 0 0.5471 -0.0274 26 4 1 -1.6894 0.1173 26 4 2 5.0911 -0.0220 26 4 3 -0.3761 0.0036 26 4 4 -1.1588 -0.0143 26 4 5 -1.4469 -0.0304 26 4 6 1.2392 0.0053 26 6 0 0.4164 -0.0531 26 6 1 0.7112 0.0755 26 6 2 0.9264 -0.0104 26 6 3 -1.3789 0.0203 26 6 4 -1.1571 -0.0219 26 6 5 0.5339 -0.0000 26 8 0 1.2558 -0.0267 26 8 1 -0.0032 0.0175 26 8 2 -0.5127 0.0214 26 8 3 0.5527 0.0151 26 8 4 -0.6104 0.0182 26 8 5 1.1733 -0.0261 26 10 0 1.5491 -0.0529 26 10 1 0.2684 0.0280 26 10 2 -0.9564 0.0208 26 10 3 0.9061 -0.0287 26 10 4 0.2415 0.0231 26 12 0 -0.2046 -0.0204 26 12 1 0.3787 0.0089 26 12 2 0.7844 0.0314 26 14 0 0.5159 0.0045 27 1 0 -2.8726 0.0155 27 1 1 0.3472 -0.0466 27 1 2 1.5345 0.0456 27 1 3 0.3829 0.0014 27 1 4 0.2066 -0.0545 27 1 5 1.4632 -0.0341 27 3 0 -1.4621 -0.0215 27 3 1 -2.8925 0.0051 27 3 2 -2.6303 0.0157 27 3 3 1.0149 0.0890 27 3 4 1.2129 0.0125 27 5 0 -2.1027 0.0280 27 5 1 1.8906 -0.0256 27 5 2 -2.7556 -0.0140 27 5 3 -3.7847 0.0562 27 5 4 0.9101 0.0662 27 7 0 -0.5622 -0.0270 27 7 1 -1.7897 -0.0053 27 7 2 1.1303 0.0156 27 7 3 -0.8383 0.0058 27 9 0 -2.9972 -0.0274 27 9 1 -0.3334 0.0483 27 9 2 1.7698 -0.0025 27 11 0 -0.5564 -0.0210 27 11 1 0.4666 0.0729 28 0 0 -1.5543 -0.1549 28 0 2 0.3867 0.1329 28 2 0 0.6379 -0.0819 28 2 1 1.0205 -0.0465 28 2 2 1.9144 -0.0375 28 2 3 -0.1060 0.0286 28 4 0 -0.0127 -0.0338 28 4 1 0.6115 -0.0619 28 4 2 3.0839 0.0037 28 6 0 2.1360 0.0013 28 6 1 -1.6265 -0.0483 28 6 2 -2.0656 -0.0014 28 8 0 1.2877 -0.0168 28 8 1 -0.2587 -0.0396 29 1 0 0.7996 -0.0922 29 1 1 -0.4188 -0.1062 29 3 0 -0.1505 0.0080 29 3 1 -1.1842 -0.0713 29 5 0 -1.0074 0.0607 0 0 0 0.0 0.0 ; _shelx_fab_checksum 88 _olex2_submission_special_instructions 'No special instructions were received' _site XU 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 S2 S 0.83037(9) 0.13091(13) 0.64290(11) 0.1457(10) Uani 1 1 d . U . . . S3 S 0.79575(8) 0.29493(13) 0.61524(11) 0.1471(10) Uani 1 1 d . U . . . S1 S 0.88336(17) -0.10384(18) 0.65776(17) 0.1978(15) Uani 1 1 d . U . . . F2 F 0.6428(3) 0.5702(4) 0.5122(3) 0.199(3) Uani 1 1 d . U . . . N3 N 0.9451(3) 0.0587(4) 0.7092(4) 0.143(2) Uani 1 1 d . U . . . O1 O 0.7474(2) 0.3876(3) 0.5725(3) 0.172(3) Uani 1 1 d . U . . . C8 C 0.6660(4) 0.3317(6) 0.5261(4) 0.146(3) Uani 1 1 d . U . . . N4 N 0.9324(3) 0.2450(4) 0.7086(4) 0.152(2) Uani 1 1 d D U . . . F1 F 0.5413(3) 0.5386(3) 0.4534(3) 0.205(3) Uani 1 1 d . U . . . C11 C 0.5661(5) 0.2622(8) 0.4546(6) 0.165(4) Uani 1 1 d . U . . . C13 C 0.6836(3) 0.2850(5) 0.5401(4) 0.146(3) Uani 1 1 d . U . . . H13 H 0.655653 0.259236 0.522997 0.175 Uiso 1 1 calc R U . . . C31 C 0.8905(3) 0.1660(5) 0.6806(4) 0.138(2) Uani 1 1 d . U . . . C9 C 0.6100(3) 0.3512(6) 0.4890(4) 0.149(3) Uani 1 1 d . U . . . C29 C 0.8290(3) 0.2370(5) 0.6410(4) 0.143(2) Uani 1 1 d . U . . . C34 C 0.9722(4) 0.0170(5) 0.7296(5) 0.145(3) Uani 1 1 d . U . . . C1 C 0.6091(4) 0.4083(6) 0.4901(4) 0.154(3) Uani 1 1 d . U . . . C10 C 0.5663(4) 0.3199(6) 0.4577(5) 0.161(3) Uani 1 1 d . U . . . C28 C 0.7968(3) 0.1926(5) 0.6211(4) 0.141(2) Uani 1 1 d . U . . . N2 N 0.9425(5) -0.1281(5) 0.7040(5) 0.185(3) Uani 1 1 d . U . . . C14 C 0.7347(3) 0.2604(5) 0.5750(4) 0.144(2) Uani 1 1 d . U . . . C6 C 0.6622(4) 0.4309(6) 0.5222(5) 0.155(3) Uani 1 1 d . U . . . C15 C 0.7413(3) 0.2053(6) 0.5829(4) 0.147(3) Uani 1 1 d . U . . . C5 C 0.6746(5) 0.4833(6) 0.5293(5) 0.163(3) Uani 1 1 d . U . . . H5 H 0.710565 0.495683 0.551616 0.196 Uiso 1 1 calc R U . . . C3 C 0.5819(5) 0.4996(7) 0.4754(6) 0.172(3) Uani 1 1 d . U . . . C7 C 0.6973(4) 0.3828(5) 0.5433(4) 0.154(3) Uani 1 1 d . U . . . C33 C 0.9704(4) 0.1058(5) 0.7291(4) 0.140(3) Uani 1 1 d . U . . . C2 C 0.5669(5) 0.4501(6) 0.4667(5) 0.165(3) Uani 1 1 d . U . . . H2 H 0.529751 0.440854 0.445869 0.198 Uiso 1 1 calc R U . . . N1 N 0.8953(4) -0.0391(5) 0.6663(4) 0.179(3) Uani 1 1 d . U . . . C30 C 0.8838(3) 0.2194(5) 0.6767(4) 0.145(3) Uani 1 1 d . U . . . C37 C 0.9717(3) 0.2063(5) 0.7318(4) 0.138(3) Uani 1 1 d . U . . . C35 C 0.9467(5) -0.0334(6) 0.7072(5) 0.161(3) Uani 1 1 d . U . . . C16 C 0.7002(4) 0.1610(5) 0.5572(5) 0.174(3) Uani 1 1 d . U . . . H16A H 0.715982 0.133328 0.534494 0.209 Uiso 1 1 calc R U . . . H16B H 0.667164 0.175461 0.523216 0.209 Uiso 1 1 calc R U . . . C32 C 0.9452(4) 0.1570(5) 0.7142(4) 0.141(2) Uani 1 1 d . U . . . C38 C 0.9321(5) 0.3027(5) 0.7158(6) 0.199(4) Uani 1 1 d D U . . . H38A H 0.966375 0.315279 0.708441 0.238 Uiso 1 1 d R U . . . H38B H 0.910995 0.308449 0.667291 0.238 Uiso 1 1 d R U . . . C36 C 0.9715(5) -0.0845(6) 0.7267(5) 0.169(3) Uani 1 1 d . U . . . N6 N 0.4715(4) 0.3581(5) 0.3973(4) 0.188(4) Uani 1 1 d . U . . . C17 C 0.6842(5) 0.1355(5) 0.6169(6) 0.223(4) Uani 1 1 d D U . . . H17 H 0.717814 0.129987 0.656443 0.268 Uiso 1 1 calc R U . . . C12 C 0.5137(4) 0.3416(6) 0.4234(5) 0.172(3) Uani 1 1 d . U . . . C18 C 0.6586(5) 0.0826(5) 0.5933(8) 0.253(5) Uani 1 1 d D U . . . H18A H 0.641138 0.069136 0.626773 0.303 Uiso 1 1 calc R U . . . H18B H 0.629642 0.087388 0.549213 0.303 Uiso 1 1 calc R U . . . C24 C 0.6471(6) 0.1733(6) 0.6371(7) 0.287(5) Uani 1 1 d D U . . . H24A H 0.654955 0.209861 0.624267 0.345 Uiso 1 1 calc R U . . . H24B H 0.609059 0.164760 0.610316 0.345 Uiso 1 1 calc R U . . . C19 C 0.6983(6) 0.0422(5) 0.5847(10) 0.294(6) Uani 1 1 d D U . . . H19A H 0.731877 0.044297 0.624134 0.353 Uiso 1 1 calc R U . . . H19B H 0.708325 0.050776 0.543127 0.353 Uiso 1 1 calc R U . . . C40 C 0.9205(8) 0.3870(5) 0.7862(8) 0.328(6) Uani 1 1 d D U . . . H40A H 0.956033 0.405749 0.797267 0.393 Uiso 1 1 calc R U . . . H40B H 0.906345 0.390999 0.825548 0.393 Uiso 1 1 calc R U . . . N5 N 0.5659(5) 0.2193(6) 0.4469(7) 0.195(5) Uani 1 1 d . U . . . C4 C 0.6341(6) 0.5158(7) 0.5034(6) 0.175(3) Uani 1 1 d . U . . . C21 C 0.7196(8) -0.0534(6) 0.5779(9) 0.379(8) Uani 1 1 d D U . . . H21A H 0.715641 -0.085210 0.604454 0.455 Uiso 1 1 calc R U . . . H21B H 0.755948 -0.037582 0.600466 0.455 Uiso 1 1 calc R U . . . C20 C 0.6767(7) -0.0138(5) 0.5790(10) 0.341(7) Uani 1 1 d D U . . . H20A H 0.663098 -0.021446 0.618118 0.409 Uiso 1 1 calc R U . . . H20B H 0.645623 -0.017296 0.536649 0.409 Uiso 1 1 calc R U . . . C25 C 0.6511(7) 0.1734(8) 0.7102(7) 0.317(5) Uani 1 1 d D U . . . H25A H 0.686340 0.189128 0.737125 0.380 Uiso 1 1 calc R U . . . H25B H 0.649603 0.136234 0.725967 0.380 Uiso 1 1 calc R U . . . C26 C 0.6033(7) 0.2062(9) 0.7217(8) 0.365(7) Uani 1 1 d D U . . . H26A H 0.612898 0.237804 0.698947 0.439 Uiso 1 1 d R U . . . H26B H 0.575778 0.178214 0.702137 0.439 Uiso 1 1 d R U . . . C27 C 0.6208(10) 0.2223(12) 0.7974(10) 0.480(12) Uani 1 1 d D U . . . H27A H 0.612958 0.193039 0.824544 0.720 Uiso 1 1 calc R U . . . H27B H 0.600622 0.254218 0.803067 0.720 Uiso 1 1 calc R U . . . H27C H 0.660046 0.229946 0.812806 0.720 Uiso 1 1 calc R U . . . C22 C 0.7170(11) -0.0703(8) 0.5075(11) 0.421(9) Uani 1 1 d D U . . . H22A H 0.752245 -0.062676 0.499479 0.505 Uiso 1 1 d R U . . . H22B H 0.695675 -0.040366 0.480779 0.505 Uiso 1 1 d R U . . . C23 C 0.7053(13) -0.1299(9) 0.4990(12) 0.480(12) Uani 1 1 d D U . . . H23A H 0.712304 -0.146598 0.543928 0.720 Uiso 1 1 d R U . . . H23B H 0.736004 -0.149838 0.492088 0.720 Uiso 1 1 d R U . . . H23C H 0.666204 -0.135508 0.491138 0.720 Uiso 1 1 d R U . . . C43 C 0.8480(11) 0.4999(6) 0.6660(8) 0.389(8) Uani 1 1 d D U . . . H43A H 0.811232 0.483742 0.648159 0.467 Uiso 1 1 calc R U . . . H43B H 0.866950 0.494849 0.631197 0.467 Uiso 1 1 calc R U . . . C39 C 0.9288(7) 0.3295(5) 0.7750(7) 0.302(5) Uani 1 1 d D U . . . H39 H 0.888502 0.323161 0.761410 0.362 Uiso 1 1 calc R U . . . C41 C 0.8806(9) 0.4124(6) 0.7232(9) 0.353(6) Uani 1 1 d D U . . . H41A H 0.891536 0.403190 0.682509 0.424 Uiso 1 1 calc R U . . . H41B H 0.843626 0.397726 0.716690 0.424 Uiso 1 1 calc R U . . . C42 C 0.8790(10) 0.4718(6) 0.7297(9) 0.372(7) Uani 1 1 d D U . . . H42A H 0.862441 0.480611 0.765917 0.446 Uiso 1 1 calc R U . . . H42B H 0.916917 0.485417 0.744478 0.446 Uiso 1 1 calc R U . . . C44 C 0.8422(10) 0.5585(6) 0.6770(11) 0.403(8) Uani 1 1 d D U . . . H44A H 0.836566 0.563875 0.722011 0.484 Uiso 1 1 calc R U . . . H44B H 0.876504 0.576719 0.677835 0.484 Uiso 1 1 calc R U . . . C46 C 0.9371(7) 0.2938(6) 0.8317(8) 0.358(6) Uani 1 1 d D U . . . H46A H 0.965268 0.316220 0.863491 0.430 Uiso 1 1 d R U . . . H46B H 0.963558 0.266130 0.828091 0.430 Uiso 1 1 d R U . . . C48 C 0.8795(8) 0.2796(12) 0.9062(10) 0.478(8) Uani 1 1 d D U . . . H48A H 0.849690 0.257246 0.912578 0.574 Uiso 1 1 calc R U . . . H48B H 0.869126 0.317444 0.908069 0.574 Uiso 1 1 calc R U . . . C47 C 0.8859(8) 0.2681(8) 0.8373(9) 0.421(7) Uani 1 1 d D U . . . H47A H 0.889002 0.228991 0.832260 0.505 Uiso 1 1 d R U . . . H47B H 0.846122 0.268721 0.813400 0.505 Uiso 1 1 d R U . . . C50 C 0.9254(11) 0.2820(11) 1.0326(10) 0.559(10) Uani 1 1 d D U . . . H50A H 0.886777 0.293231 1.020894 0.671 Uiso 1 1 d R U . . . H50B H 0.937968 0.318561 1.047934 0.671 Uiso 1 1 d R U . . . C49 C 0.9313(9) 0.2686(14) 0.9632(10) 0.529(9) Uani 1 1 d D U . . . H49A H 0.961366 0.289936 0.955952 0.634 Uiso 1 1 calc R U . . . H49B H 0.940915 0.230397 0.962357 0.634 Uiso 1 1 calc R U . . . C45 C 0.7963(10) 0.5832(8) 0.6237(14) 0.456(12) Uani 1 1 d D U . . . H45A H 0.805367 0.600033 0.585560 0.685 Uiso 1 1 d R U . . . H45B H 0.781777 0.610233 0.647960 0.685 Uiso 1 1 d R U . . . H45C H 0.768677 0.555463 0.606140 0.685 Uiso 1 1 d R U . . . C52 C 1.0148(11) 0.2564(9) 1.1180(17) 0.588(11) Uani 1 1 d D U . . . H52A H 1.009652 0.267938 1.161613 0.706 Uiso 1 1 d R U . . . H52B H 1.026302 0.281178 1.087593 0.706 Uiso 1 1 d R U . . . C53 C 1.0488(11) 0.2057(11) 1.1266(17) 0.610(15) Uani 1 1 d D U . . . H53A H 1.083227 0.212336 1.116846 0.915 Uiso 1 1 d R U . . . H53B H 1.025817 0.181956 1.091726 0.915 Uiso 1 1 d R U . . . H53C H 1.056467 0.188896 1.171546 0.915 Uiso 1 1 d R U . . . C51 C 0.9552(10) 0.2441(12) 1.0865(12) 0.578(10) Uani 1 1 d D U . . . H51A H 0.951657 0.207555 1.067283 0.694 Uiso 1 1 d R U . . . H51B H 0.929217 0.255956 1.110423 0.694 Uiso 1 1 d 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 S2 0.0911(13) 0.246(3) 0.0929(13) 0.0023(15) 0.0170(10) -0.0202(15) S3 0.0834(12) 0.243(3) 0.0953(13) 0.0001(15) -0.0011(10) -0.0087(15) S1 0.221(3) 0.252(4) 0.127(2) -0.015(2) 0.064(2) -0.051(3) F2 0.183(6) 0.275(8) 0.131(4) 0.002(5) 0.035(4) 0.015(6) N3 0.118(5) 0.219(8) 0.092(4) 0.000(5) 0.033(4) -0.015(5) O1 0.100(4) 0.254(7) 0.134(5) 0.014(5) -0.006(3) -0.003(4) C8 0.087(4) 0.260(7) 0.079(4) 0.002(5) 0.009(3) -0.002(5) N4 0.088(4) 0.243(6) 0.108(4) 0.008(5) 0.006(3) -0.002(5) F1 0.149(5) 0.287(8) 0.169(5) 0.017(5) 0.035(4) 0.022(5) C11 0.085(5) 0.285(11) 0.107(5) -0.015(9) 0.001(4) 0.004(10) C13 0.087(4) 0.257(8) 0.082(4) 0.004(5) 0.007(3) -0.002(5) C31 0.081(4) 0.233(6) 0.091(4) 0.006(5) 0.011(3) -0.012(5) C9 0.088(4) 0.267(7) 0.082(4) -0.001(5) 0.012(3) 0.002(5) C29 0.086(4) 0.242(6) 0.089(4) 0.001(4) 0.010(3) -0.008(4) C34 0.135(6) 0.211(8) 0.092(5) -0.001(5) 0.039(4) -0.013(5) C1 0.102(4) 0.270(7) 0.084(4) 0.004(5) 0.021(3) 0.005(6) C10 0.086(4) 0.282(8) 0.097(4) -0.008(6) 0.003(3) 0.005(6) C28 0.090(4) 0.243(6) 0.085(4) 0.002(4) 0.017(3) -0.010(4) N2 0.215(7) 0.236(7) 0.112(5) -0.009(5) 0.060(5) -0.033(6) C14 0.077(4) 0.256(6) 0.087(4) 0.003(5) 0.007(3) -0.010(5) C6 0.109(5) 0.264(8) 0.086(4) 0.000(5) 0.020(4) 0.006(6) C15 0.082(4) 0.257(7) 0.091(4) 0.004(5) 0.012(3) -0.011(5) C5 0.124(6) 0.252(9) 0.106(5) 0.005(6) 0.021(5) 0.005(7) C3 0.134(6) 0.260(9) 0.113(5) 0.010(7) 0.023(5) 0.015(7) C7 0.107(5) 0.264(8) 0.085(4) 0.004(5) 0.019(4) 0.002(5) C33 0.110(5) 0.223(8) 0.088(4) 0.003(5) 0.034(4) -0.003(5) C2 0.116(6) 0.266(9) 0.104(5) 0.013(6) 0.019(4) 0.007(6) N1 0.192(6) 0.240(6) 0.118(5) -0.010(5) 0.066(4) -0.032(6) C30 0.086(4) 0.245(6) 0.091(4) 0.008(5) 0.010(3) -0.008(5) C37 0.084(4) 0.220(7) 0.098(4) 0.001(5) 0.011(4) 0.002(5) C35 0.167(6) 0.228(7) 0.097(5) -0.001(5) 0.053(4) -0.022(6) C16 0.112(5) 0.283(8) 0.121(5) 0.010(6) 0.027(5) -0.018(6) C32 0.095(4) 0.228(7) 0.092(4) 0.009(5) 0.015(4) 0.000(5) C38 0.124(6) 0.297(9) 0.154(6) -0.008(8) 0.010(6) 0.018(7) C36 0.188(7) 0.230(8) 0.101(5) -0.005(6) 0.063(5) -0.030(6) N6 0.114(6) 0.301(11) 0.124(6) 0.002(6) -0.002(5) 0.017(7) C17 0.169(7) 0.336(9) 0.174(7) 0.029(7) 0.067(6) -0.036(7) C12 0.096(5) 0.293(9) 0.104(5) -0.006(6) -0.002(4) 0.007(6) C18 0.204(9) 0.355(11) 0.211(8) 0.046(9) 0.082(7) -0.042(8) C24 0.247(9) 0.400(11) 0.238(9) 0.013(10) 0.109(8) -0.021(9) C19 0.249(11) 0.371(13) 0.258(9) 0.052(11) 0.070(9) -0.054(10) C40 0.319(10) 0.375(12) 0.259(10) -0.046(10) 0.044(9) 0.046(11) N5 0.110(6) 0.293(13) 0.152(7) -0.034(10) -0.003(5) -0.003(9) C4 0.146(6) 0.252(8) 0.118(6) 0.007(6) 0.026(5) 0.001(7) C21 0.351(13) 0.414(16) 0.333(13) 0.047(14) 0.045(13) -0.055(13) C20 0.297(12) 0.395(15) 0.303(11) 0.053(12) 0.053(11) -0.049(11) C25 0.273(10) 0.420(12) 0.269(9) 0.002(10) 0.100(9) -0.011(9) C26 0.329(13) 0.466(14) 0.305(12) -0.019(13) 0.102(12) -0.017(12) C27 0.47(2) 0.57(2) 0.35(2) -0.04(2) 0.04(2) 0.00(2) C22 0.402(15) 0.435(18) 0.370(15) 0.045(16) 0.033(15) -0.062(15) C23 0.49(2) 0.46(2) 0.43(2) 0.09(2) 0.05(2) -0.12(2) C43 0.382(14) 0.397(16) 0.308(14) -0.039(14) -0.014(11) 0.019(15) C39 0.272(8) 0.371(10) 0.232(8) -0.017(9) 0.033(8) 0.050(9) C41 0.350(12) 0.382(14) 0.278(11) -0.051(12) 0.022(10) 0.028(12) C42 0.374(13) 0.388(15) 0.291(12) -0.054(13) 0.007(10) 0.028(14) C44 0.393(16) 0.416(18) 0.320(15) -0.024(15) -0.011(13) 0.032(16) C46 0.326(11) 0.446(12) 0.261(10) -0.020(10) 0.029(10) 0.080(11) C48 0.446(15) 0.584(15) 0.329(14) -0.023(14) 0.009(14) 0.120(14) C47 0.387(13) 0.517(14) 0.299(12) -0.022(12) 0.019(12) 0.100(12) C50 0.534(18) 0.676(18) 0.381(17) 0.024(17) 0.011(16) 0.126(17) C49 0.497(16) 0.638(17) 0.364(16) -0.004(16) 0.003(15) 0.122(15) C45 0.45(2) 0.47(2) 0.36(2) 0.00(2) -0.015(19) 0.01(2) C52 0.55(2) 0.72(2) 0.408(18) 0.06(2) 0.021(19) 0.12(2) C53 0.58(3) 0.76(3) 0.41(2) 0.10(3) 0.04(2) 0.11(3) C51 0.55(2) 0.70(2) 0.396(17) 0.055(18) 0.014(17) 0.122(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2925 0.4295 '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 C31 S2 C28 88.3(5) . . ? C29 S3 C14 91.1(5) . . ? N2 S1 N1 101.2(6) . . ? C34 N3 C33 117.3(10) . . ? C13 C8 C9 130.2(12) . . ? C13 C8 C7 127.9(9) . . ? C9 C8 C7 101.9(11) . . ? C30 N4 C38 118.6(10) . . ? C37 N4 C30 107.5(10) . . ? C37 N4 C38 133.7(9) . . ? N5 C11 C10 174.3(18) . . ? C8 C13 H13 111.7 . . ? C8 C13 C14 136.6(11) . . ? C14 C13 H13 111.7 . . ? C30 C31 S2 113.3(7) . . ? C30 C31 C32 106.4(10) . . ? C32 C31 S2 140.3(11) . . ? C1 C9 C8 109.7(10) . . ? C10 C9 C8 125.7(13) . . ? C10 C9 C1 124.6(11) . . ? C28 C29 S3 113.7(7) . . ? C28 C29 C30 108.2(10) . . ? C30 C29 S3 138.1(9) . . ? N3 C34 C34 123.6(7) . 2_756 ? N3 C34 C35 118.3(11) . . ? C34 C34 C35 118.0(8) 2_756 . ? C9 C1 C6 112.5(11) . . ? C9 C1 C2 135.8(11) . . ? C6 C1 C2 111.7(13) . . ? C9 C10 C11 125.9(11) . . ? C9 C10 C12 122.4(14) . . ? C12 C10 C11 111.7(11) . . ? C29 C28 S2 115.5(7) . . ? C29 C28 C15 113.0(11) . . ? C15 C28 S2 131.4(9) . . ? C36 N2 S1 102.7(10) . . ? C13 C14 S3 125.1(10) . . ? C15 C14 S3 111.8(7) . . ? C15 C14 C13 123.0(10) . . ? C1 C6 C7 102.8(12) . . ? C5 C6 C1 126.4(13) . . ? C5 C6 C7 130.8(11) . . ? C28 C15 C16 119.9(11) . . ? C14 C15 C28 110.4(10) . . ? C14 C15 C16 129.7(9) . . ? C6 C5 H5 122.3 . . ? C4 C5 C6 115.5(14) . . ? C4 C5 H5 122.3 . . ? C2 C3 F1 117.6(13) . . ? C2 C3 C4 124.2(16) . . ? C4 C3 F1 118.2(16) . . ? O1 C7 C8 126.6(11) . . ? O1 C7 C6 120.5(12) . . ? C6 C7 C8 112.9(10) . . ? N3 C33 C33 119.0(6) . 2_756 ? N3 C33 C32 125.0(9) . . ? C32 C33 C33 116.0(6) . 2_756 ? C1 C2 H2 120.8 . . ? C3 C2 C1 118.4(13) . . ? C3 C2 H2 120.8 . . ? C35 N1 S1 106.8(11) . . ? N4 C30 C29 134.6(12) . . ? C31 C30 N4 110.7(9) . . ? C31 C30 C29 114.7(10) . . ? N4 C37 C37 135.2(6) . 2_756 ? N4 C37 C32 106.5(8) . . ? C32 C37 C37 118.3(6) . 2_756 ? C34 C35 C36 125.2(13) . . ? N1 C35 C34 124.3(14) . . ? N1 C35 C36 110.4(13) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 C17 110.7(9) . . ? H16A C16 H16B 108.1 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? C31 C32 C33 125.5(11) . . ? C31 C32 C37 108.9(11) . . ? C37 C32 C33 125.6(9) . . ? N4 C38 H38A 105.6 . . ? N4 C38 H38B 93.5 . . ? H38A C38 H38B 92.3 . . ? C39 C38 N4 124.2(10) . . ? C39 C38 H38A 105.7 . . ? C39 C38 H38B 129.7 . . ? N2 C36 C35 118.9(13) . . ? N2 C36 C36 124.5(8) . 2_756 ? C35 C36 C36 116.6(8) . 2_756 ? C16 C17 H17 109.2 . . ? C18 C17 C16 107.8(11) . . ? C18 C17 H17 109.2 . . ? C24 C17 C16 107.8(10) . . ? C24 C17 H17 109.2 . . ? C24 C17 C18 113.6(8) . . ? N6 C12 C10 178.2(14) . . ? C17 C18 H18A 109.0 . . ? C17 C18 H18B 109.0 . . ? H18A C18 H18B 107.8 . . ? C19 C18 C17 113.1(8) . . ? C19 C18 H18A 109.0 . . ? C19 C18 H18B 109.0 . . ? C17 C24 H24A 108.4 . . ? C17 C24 H24B 108.4 . . ? H24A C24 H24B 107.4 . . ? C25 C24 C17 115.7(9) . . ? C25 C24 H24A 108.4 . . ? C25 C24 H24B 108.4 . . ? C18 C19 H19A 108.9 . . ? C18 C19 H19B 108.9 . . ? C18 C19 C20 113.2(9) . . ? H19A C19 H19B 107.7 . . ? C20 C19 H19A 108.9 . . ? C20 C19 H19B 108.9 . . ? H40A C40 H40B 108.0 . . ? C39 C40 H40A 109.4 . . ? C39 C40 H40B 109.4 . . ? C39 C40 C41 111.4(9) . . ? C41 C40 H40A 109.4 . . ? C41 C40 H40B 109.4 . . ? C5 C4 F2 119.0(14) . . ? C5 C4 C3 123.6(17) . . ? C3 C4 F2 116.9(15) . . ? H21A C21 H21B 107.8 . . ? C20 C21 H21A 109.0 . . ? C20 C21 H21B 109.0 . . ? C20 C21 C22 112.9(10) . . ? C22 C21 H21A 109.0 . . ? C22 C21 H21B 109.0 . . ? C19 C20 H20A 109.4 . . ? C19 C20 H20B 109.4 . . ? C21 C20 C19 111.4(9) . . ? C21 C20 H20A 109.4 . . ? C21 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C24 C25 H25A 109.6 . . ? C24 C25 H25B 109.6 . . ? C24 C25 C26 110.1(9) . . ? H25A C25 H25B 108.1 . . ? C26 C25 H25A 109.6 . . ? C26 C25 H25B 109.6 . . ? C25 C26 H26A 91.6 . . ? C25 C26 H26B 93.7 . . ? H26A C26 H26B 128.7 . . ? C27 C26 C25 107.0(9) . . ? C27 C26 H26A 103.3 . . ? C27 C26 H26B 123.4 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C21 C22 H22A 109.6 . . ? C21 C22 H22B 100.3 . . ? C21 C22 C23 109.9(10) . . ? H22A C22 H22B 98.1 . . ? C23 C22 H22A 109.1 . . ? C23 C22 H22B 128.5 . . ? C22 C23 H23A 109.7 . . ? C22 C23 H23B 112.2 . . ? C22 C23 H23C 108.3 . . ? H23A C23 H23B 89.8 . . ? H23A C23 H23C 88.7 . . ? H23B C23 H23C 137.4 . . ? H43A C43 H43B 107.9 . . ? C42 C43 H43A 109.1 . . ? C42 C43 H43B 109.1 . . ? C42 C43 C44 112.4(10) . . ? C44 C43 H43A 109.1 . . ? C44 C43 H43B 109.1 . . ? C38 C39 C40 130.0(12) . . ? C38 C39 H39 90.8 . . ? C38 C39 C46 111.8(10) . . ? C40 C39 H39 90.8 . . ? C46 C39 C40 118.2(9) . . ? C46 C39 H39 90.8 . . ? C40 C41 H41A 109.3 . . ? C40 C41 H41B 109.3 . . ? H41A C41 H41B 107.9 . . ? C42 C41 C40 111.7(9) . . ? C42 C41 H41A 109.3 . . ? C42 C41 H41B 109.3 . . ? C43 C42 C41 114.4(9) . . ? C43 C42 H42A 108.6 . . ? C43 C42 H42B 108.6 . . ? C41 C42 H42A 108.6 . . ? C41 C42 H42B 108.6 . . ? H42A C42 H42B 107.6 . . ? C43 C44 H44A 109.0 . . ? C43 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? C45 C44 C43 113.1(10) . . ? C45 C44 H44A 109.0 . . ? C45 C44 H44B 109.0 . . ? C39 C46 H46A 94.7 . . ? C39 C46 H46B 108.2 . . ? C39 C46 C47 114.4(10) . . ? H46A C46 H46B 93.8 . . ? C47 C46 H46A 132.5 . . ? C47 C46 H46B 110.1 . . ? H48A C48 H48B 107.9 . . ? C47 C48 H48A 109.2 . . ? C47 C48 H48B 109.2 . . ? C47 C48 C49 112.0(10) . . ? C49 C48 H48A 109.2 . . ? C49 C48 H48B 109.2 . . ? C46 C47 C48 109.9(9) . . ? C46 C47 H47A 108.4 . . ? C46 C47 H47B 138.8 . . ? C48 C47 H47A 108.9 . . ? C48 C47 H47B 94.1 . . ? H47A C47 H47B 94.0 . . ? H50A C50 H50B 91.2 . . ? C49 C50 H50A 102.4 . . ? C49 C50 H50B 112.9 . . ? C51 C50 H50A 127.9 . . ? C51 C50 H50B 108.1 . . ? C51 C50 C49 112.6(10) . . ? C48 C49 C50 112.0(10) . . ? C48 C49 H49A 109.2 . . ? C48 C49 H49B 109.2 . . ? C50 C49 H49A 109.2 . . ? C50 C49 H49B 109.2 . . ? H49A C49 H49B 107.9 . . ? C44 C45 H45A 116.2 . . ? C44 C45 H45B 104.6 . . ? C44 C45 H45C 107.4 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.4 . . ? H52A C52 H52B 122.6 . . ? C53 C52 H52A 111.8 . . ? C53 C52 H52B 109.0 . . ? C51 C52 H52A 92.8 . . ? C51 C52 H52B 108.6 . . ? C51 C52 C53 110.7(10) . . ? C52 C53 H53A 111.0 . . ? C52 C53 H53B 102.9 . . ? C52 C53 H53C 114.3 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C51 C52 114.6(11) . . ? C50 C51 H51A 109.2 . . ? C50 C51 H51B 84.6 . . ? C52 C51 H51A 108.7 . . ? C52 C51 H51B 118.7 . . ? H51A C51 H51B 118.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S2 C31 1.742(9) . ? S2 C28 1.761(11) . ? S3 C29 1.687(11) . ? S3 C14 1.763(9) . ? S1 N2 1.645(11) . ? S1 N1 1.649(11) . ? F2 C4 1.384(15) . ? N3 C34 1.257(12) . ? N3 C33 1.351(12) . ? O1 C7 1.251(10) . ? C8 C13 1.257(14) . ? C8 C9 1.493(12) . ? C8 C7 1.496(15) . ? N4 C30 1.380(11) . ? N4 C37 1.377(12) . ? N4 C38 1.453(8) . ? F1 C3 1.402(14) . ? C11 C10 1.448(18) . ? C11 N5 1.087(18) . ? C13 H13 0.9500 . ? C13 C14 1.430(13) . ? C31 C30 1.349(13) . ? C31 C32 1.384(11) . ? C9 C1 1.433(15) . ? C9 C10 1.361(15) . ? C29 C28 1.373(13) . ? C29 C30 1.445(12) . ? C34 C34 1.42(2) 2_756 ? C34 C35 1.431(15) . ? C1 C6 1.440(14) . ? C1 C2 1.477(15) . ? C10 C12 1.428(14) . ? C28 C15 1.440(11) . ? N2 C36 1.327(13) . ? C14 C15 1.394(14) . ? C6 C5 1.348(15) . ? C6 C7 1.490(15) . ? C15 C16 1.514(14) . ? C5 H5 0.9500 . ? C5 C4 1.302(16) . ? C3 C2 1.294(16) . ? C3 C4 1.352(17) . ? C33 C33 1.501(17) 2_756 ? C33 C32 1.428(14) . ? C2 H2 0.9500 . ? N1 C35 1.342(13) . ? C37 C37 1.420(15) 2_756 ? C37 C32 1.405(13) . ? C35 C36 1.433(16) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.548(14) . ? C38 H38A 0.9900 . ? C38 H38B 0.9902 . ? C38 C39 1.419(8) . ? C36 C36 1.49(2) 2_756 ? N6 C12 1.133(11) . ? C17 H17 1.0000 . ? C17 C18 1.493(8) . ? C17 C24 1.491(8) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.488(9) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.478(9) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.501(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C39 1.484(9) . ? C40 C41 1.526(9) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C20 1.490(9) . ? C21 C22 1.491(10) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C26 1.556(9) . ? C26 H26A 0.9899 . ? C26 H26B 0.9899 . ? C26 C27 1.538(9) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C22 H22A 0.9901 . ? C22 H22B 0.9899 . ? C22 C23 1.525(10) . ? C23 H23A 0.9804 . ? C23 H23B 0.9799 . ? C23 H23C 0.9801 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C42 1.489(9) . ? C43 C44 1.501(9) . ? C39 H39 1.0000 . ? C39 C46 1.433(9) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.495(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C44 C45 1.481(9) . ? C46 H46A 0.9899 . ? C46 H46B 0.9903 . ? C46 C47 1.503(10) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C47 1.505(9) . ? C48 C49 1.508(10) . ? C47 H47A 0.9901 . ? C47 H47B 0.9901 . ? C50 H50A 0.9901 . ? C50 H50B 0.9901 . ? C50 C49 1.518(10) . ? C50 C51 1.486(10) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9798 . ? C45 H45C 0.9809 . ? C52 H52A 0.9901 . ? C52 H52B 0.9900 . ? C52 C53 1.522(10) . ? C52 C51 1.502(10) . ? C53 H53A 0.9802 . ? C53 H53B 0.9802 . ? C53 H53C 0.9799 . ? C51 H51A 0.9900 . ? C51 H51B 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 S2 C31 C30 N4 178.8(5) . . . . ? S2 C31 C30 C29 -1.5(11) . . . . ? S2 C31 C32 C33 -0.2(17) . . . . ? S2 C31 C32 C37 -179.6(8) . . . . ? S2 C28 C15 C14 -176.0(7) . . . . ? S2 C28 C15 C16 3.5(13) . . . . ? S3 C29 C28 S2 176.9(4) . . . . ? S3 C29 C28 C15 -0.3(10) . . . . ? S3 C29 C30 N4 4.2(18) . . . . ? S3 C29 C30 C31 -175.5(8) . . . . ? S3 C14 C15 C28 -0.7(10) . . . . ? S3 C14 C15 C16 179.8(8) . . . . ? S1 N2 C36 C35 -0.2(12) . . . . ? S1 N2 C36 C36 178.2(11) . . . 2_756 ? S1 N1 C35 C34 -177.3(8) . . . . ? S1 N1 C35 C36 0.8(10) . . . . ? N3 C34 C35 N1 -0.9(15) . . . . ? N3 C34 C35 C36 -178.7(10) . . . . ? N3 C33 C32 C31 3.9(15) . . . . ? N3 C33 C32 C37 -176.8(9) . . . . ? C8 C13 C14 S3 1.4(17) . . . . ? C8 C13 C14 C15 179.4(12) . . . . ? C8 C9 C1 C6 3.6(11) . . . . ? C8 C9 C1 C2 -175.8(10) . . . . ? C8 C9 C10 C11 0.0(17) . . . . ? C8 C9 C10 C12 179.8(9) . . . . ? N4 C37 C32 C31 0.0(10) . . . . ? N4 C37 C32 C33 -179.4(8) . . . . ? N4 C38 C39 C40 -170.7(16) . . . . ? N4 C38 C39 C46 12(2) . . . . ? F1 C3 C2 C1 -179.6(8) . . . . ? F1 C3 C4 F2 4.2(17) . . . . ? F1 C3 C4 C5 175.8(11) . . . . ? C13 C8 C9 C1 175.8(11) . . . . ? C13 C8 C9 C10 -5.3(17) . . . . ? C13 C8 C7 O1 3.1(17) . . . . ? C13 C8 C7 C6 -176.5(10) . . . . ? C13 C14 C15 C28 -179.0(7) . . . . ? C13 C14 C15 C16 1.6(17) . . . . ? C31 S2 C28 C29 0.1(7) . . . . ? C31 S2 C28 C15 176.7(8) . . . . ? C9 C8 C13 C14 -179.1(9) . . . . ? C9 C8 C7 O1 -176.9(9) . . . . ? C9 C8 C7 C6 3.5(10) . . . . ? C9 C1 C6 C5 178.1(10) . . . . ? C9 C1 C6 C7 -1.3(11) . . . . ? C9 C1 C2 C3 -178.6(12) . . . . ? C29 S3 C14 C13 178.7(8) . . . . ? C29 S3 C14 C15 0.5(8) . . . . ? C29 C28 C15 C14 0.7(11) . . . . ? C29 C28 C15 C16 -179.8(8) . . . . ? C34 N3 C33 C33 3.2(15) . . . 2_756 ? C34 N3 C33 C32 -176.2(9) . . . . ? C34 C34 C35 N1 -177.2(10) 2_756 . . . ? C34 C34 C35 C36 5.0(17) 2_756 . . . ? C34 C35 C36 N2 177.6(9) . . . . ? C34 C35 C36 C36 -0.9(18) . . . 2_756 ? C1 C9 C10 C11 178.7(11) . . . . ? C1 C9 C10 C12 -1.5(16) . . . . ? C1 C6 C5 C4 -0.9(18) . . . . ? C1 C6 C7 O1 178.9(8) . . . . ? C1 C6 C7 C8 -1.5(10) . . . . ? C10 C9 C1 C6 -175.3(9) . . . . ? C10 C9 C1 C2 5.3(19) . . . . ? C28 S2 C31 C30 0.8(8) . . . . ? C28 S2 C31 C32 -178.6(11) . . . . ? C28 C29 C30 N4 -178.8(9) . . . . ? C28 C29 C30 C31 1.5(12) . . . . ? C28 C15 C16 C17 72.7(12) . . . . ? N2 S1 N1 C35 -0.9(8) . . . . ? C14 S3 C29 C28 -0.1(7) . . . . ? C14 S3 C29 C30 176.8(10) . . . . ? C14 C15 C16 C17 -108.0(12) . . . . ? C6 C1 C2 C3 2.0(15) . . . . ? C6 C5 C4 F2 176.1(10) . . . . ? C6 C5 C4 C3 4.7(19) . . . . ? C15 C16 C17 C18 -162.3(10) . . . . ? C15 C16 C17 C24 74.7(12) . . . . ? C5 C6 C7 O1 -0.5(17) . . . . ? C5 C6 C7 C8 179.1(11) . . . . ? C7 C8 C13 C14 1(2) . . . . ? C7 C8 C9 C1 -4.1(10) . . . . ? C7 C8 C9 C10 174.7(9) . . . . ? C7 C6 C5 C4 178.4(10) . . . . ? C33 N3 C34 C34 -1.8(17) . . . 2_756 ? C33 N3 C34 C35 -177.9(8) . . . . ? C33 C33 C32 C31 -175.5(9) 2_756 . . . ? C33 C33 C32 C37 3.8(15) 2_756 . . . ? C2 C1 C6 C5 -2.3(15) . . . . ? C2 C1 C6 C7 178.3(8) . . . . ? C2 C3 C4 F2 -176.8(12) . . . . ? C2 C3 C4 C5 -5(2) . . . . ? N1 S1 N2 C36 0.6(8) . . . . ? N1 C35 C36 N2 -0.4(14) . . . . ? N1 C35 C36 C36 -179.0(10) . . . 2_756 ? C30 N4 C37 C37 -179.5(13) . . . 2_756 ? C30 N4 C37 C32 -1.0(10) . . . . ? C30 N4 C38 C39 95.9(15) . . . . ? C30 C31 C32 C33 -179.6(9) . . . . ? C30 C31 C32 C37 1.0(11) . . . . ? C30 C29 C28 S2 -0.9(9) . . . . ? C30 C29 C28 C15 -178.2(7) . . . . ? C37 N4 C30 C31 1.7(11) . . . . ? C37 N4 C30 C29 -178.0(10) . . . . ? C37 N4 C38 C39 -78.1(18) . . . . ? C37 C37 C32 C31 178.8(10) 2_756 . . . ? C37 C37 C32 C33 -0.6(16) 2_756 . . . ? C16 C17 C18 C19 70.5(17) . . . . ? C16 C17 C24 C25 -147.6(15) . . . . ? C32 C31 C30 N4 -1.7(11) . . . . ? C32 C31 C30 C29 178.1(7) . . . . ? C38 N4 C30 C31 -173.8(9) . . . . ? C38 N4 C30 C29 6.5(15) . . . . ? C38 N4 C37 C37 -5(2) . . . 2_756 ? C38 N4 C37 C32 173.5(10) . . . . ? C38 C39 C46 C47 -89.6(17) . . . . ? C17 C18 C19 C20 165.0(15) . . . . ? C17 C24 C25 C26 -169.3(15) . . . . ? C18 C17 C24 C25 93.1(18) . . . . ? C18 C19 C20 C21 -173.9(15) . . . . ? C24 C17 C18 C19 -170.1(14) . . . . ? C24 C25 C26 C27 -159(2) . . . . ? C40 C39 C46 C47 93(2) . . . . ? C40 C41 C42 C43 170(2) . . . . ? C4 C3 C2 C1 1(2) . . . . ? C20 C21 C22 C23 -118(2) . . . . ? C22 C21 C20 C19 -97.1(19) . . . . ? C39 C40 C41 C42 -171(2) . . . . ? C39 C46 C47 C48 -123.6(17) . . . . ? C41 C40 C39 C38 38(3) . . . . ? C41 C40 C39 C46 -145.2(17) . . . . ? C42 C43 C44 C45 -159(3) . . . . ? C44 C43 C42 C41 174(2) . . . . ? C47 C48 C49 C50 178(2) . . . . ? C49 C48 C47 C46 -49(3) . . . . ? C49 C50 C51 C52 84(3) . . . . ? C53 C52 C51 C50 -137(3) . . . . ? C51 C50 C49 C48 143(3) . . . . ? 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 -0.371 -0.537 -0.504 4938.3 548.2 ?