#------------------------------------------------------------------------------ #$Date: 2024-08-05 22:35:20 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293876 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571803.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_1571803 loop_ _publ_author_name 'Ye, Shounuan' 'Chen, Tianyi' 'Yu, Jinyang' 'Wang, Shanlu' 'Li, Shuixing' 'Wang, Jingxi' 'Fu, Yuang' 'Zhu, Yuxuan' 'Wang, Mengting' 'Lu, Xinhui' 'Ma, Zaifei' 'Li, Chang-Zhi' 'Shi, Minmin' 'Chen, Hongzheng' _publ_section_title ; Enhanced crystal network and charge transfer of non-fused ring electron acceptors via interchain interaction for efficient and stable organic solar cells ; _journal_issue 14 _journal_name_full 'Energy & Environmental Science' _journal_page_first 5137 _journal_page_last 5146 _journal_paper_doi 10.1039/D4EE02027H _journal_volume 17 _journal_year 2024 _chemical_formula_moiety 'C84 H74 F6 N4 O6 S6' _chemical_formula_sum 'C84 H74 F6 N4 O6 S6' _chemical_formula_weight 1541.83 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-03-12 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-08 deposited with the CCDC. 2024-06-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.450(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 20.4033(9) _cell_length_b 7.8689(3) _cell_length_c 25.4607(12) _cell_measurement_reflns_used 9957 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 68.469 _cell_measurement_theta_min 4.048 _cell_volume 4086.4(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 170.0 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 34671 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 66.596 _diffrn_reflns_theta_max 66.596 _diffrn_reflns_theta_min 2.166 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.101 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.4084 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1387 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.5423. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear light brown' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.253 _exptl_crystal_description block _exptl_crystal_F_000 1608 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.481 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 538 _refine_ls_number_reflns 7187 _refine_ls_number_restraints 98 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0877 _refine_ls_R_factor_gt 0.0821 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+6.1309P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2414 _refine_ls_wR_factor_ref 0.2464 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6323 _reflns_number_total 7187 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ee02027h2.cif _cod_data_source_block cu_20240307ysn_f_0m_a _cod_depositor_comments 'Adding full bibliography for 1571803--1571805.cif.' _cod_database_code 1571803 _shelx_shelxl_version_number 2016/6 _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 0.817 _shelx_estimated_absorpt_t_min 0.679 _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. Restrained distances C4B-C3B 1.54 with sigma of 0.02 C5B-C4B = C6B-C5B 1.54 with sigma of 0.02 C4B-C3B = C5B-C4B = C6B-C5B 1.54 with sigma of 0.02 C3B-C2B = C2B-C1B 1.54 with sigma of 0.02 C4B-C2B 2.5 with sigma of 0.02 C4-C1A 1.54 with sigma of 0.02 C5-C4 1.54 with sigma of 0.02 C2-C1 = C5-C1 1.54 with sigma of 0.02 C2-C0AA 1.54 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C0AA) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Fixed Sof: H01L(0.5) H01M(0.5) H01N(0.5) H01O(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) 5.a Riding coordinates: C01B(H01L,H01M), C01B(H01N,H01O) 5.b Ternary CH refined with riding coordinates: C00P(H00P), C011(H011) 5.c Secondary CH2 refined with riding coordinates: C017(H01G,H01H), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C5B(H5BA,H5BB), C4B(H4BA, H4BB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B) 5.d Aromatic/amide H refined with riding coordinates: C00H(H00H), C00I(H00I), C00K(H00K), C00S(H00S), C00T(H00T), C013(H013) 5.e Idealised Me refined as rotating group: C00Z(H00A,H00B,H00C), C012(H01A,H01B,H01C), C016(H01D,H01E,H01F), C018(H01I, H01J,H01K), C6B(H6BA,H6BB,H6BC), C0AA(H0AA,H0AB,H0AC) ; _shelx_res_file ; TITL cu_20240307YSN_F_0m_a.res in P2(1)/c cu_20240307ysn_f_0m_a.res created by SHELXL-2016/6 at 10:40:11 on 12-Mar-2024 REM Old TITL cu_20240307YSN_F_0m in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.196, Rweak 0.013, Alpha 0.058 REM 2.082 for 568 systematic absences, Orientation as input REM Formula found by SHELXT: C35 F2 N3 O4 S3 CELL 1.54178 20.4033 7.8689 25.4607 90 91.45 90 ZERR 2 0.0009 0.0003 0.0012 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N O S UNIT 168 148 12 8 12 12 DFIX 1.54 C4B C3B DFIX 1.54 C5B C4B C6B C5B DFIX 1.54 C4B C3B C5B C4B C6B C5B DFIX 1.54 C3B C2B C2B C1B DFIX 2.5 C4B C2B DFIX 1.54 C4 C1A DFIX 1.54 C5 C4 DFIX 1.54 C2 C1 C5 C1 DFIX 1.54 C2 C0AA ISOR 0.01 0.02 C0AA C2 C1 C5 C4 C2B C3B C4B C5B C6B C1A C1B C01B C017 L.S. 10 PLAN 20 SIZE 0.1 0.1 0.2 TEMP -103.15 BOND LIST 6 fmap 2 acta OMIT 1 0 4 OMIT 4 0 0 OMIT 0 1 5 OMIT 2 3 2 REM REM REM WGHT 0.152100 6.130900 FVAR 0.48929 S001 6 1.086110 0.567889 0.464378 11.00000 0.03696 0.03232 = 0.03428 0.00531 0.00558 -0.00666 F1 3 0.279181 -0.043133 0.493860 11.00000 0.05541 0.04544 = 0.17978 0.01032 0.01421 -0.01900 S002 6 0.638119 0.344019 0.459140 11.00000 0.03833 0.03845 = 0.05187 0.00356 0.00143 -0.01010 F2 3 0.206718 0.195432 0.448882 11.00000 0.04026 0.07002 = 0.11399 -0.01711 0.00408 -0.01313 S003 6 0.789594 0.675283 0.423037 11.00000 0.04008 0.04446 = 0.05278 0.01935 -0.00032 -0.00934 N3 4 0.270087 0.754010 0.382796 11.00000 0.05621 0.08719 = 0.19729 0.02366 -0.00698 0.01234 N4 4 0.462250 0.916530 0.366803 11.00000 0.06140 0.07491 = 0.12319 0.03107 0.01191 0.00307 F005 3 0.962868 0.683886 0.229540 11.00000 0.12206 0.06733 = 0.03108 0.00048 0.01009 -0.02730 O5 5 0.519379 0.206135 0.470783 11.00000 0.04471 0.05425 = 0.12571 0.01962 -0.00189 -0.01180 O6 5 0.890798 0.339296 0.369649 11.00000 0.06436 0.03253 = 0.04293 -0.00234 0.00180 -0.01716 C00A 1 0.945931 0.551851 0.443911 11.00000 0.03669 0.02102 = 0.03581 0.00015 0.00431 -0.00486 C8 1 0.918891 0.479669 0.350004 11.00000 0.04720 0.03265 = 0.03799 -0.00240 0.00354 -0.00673 O7 5 0.998535 0.849279 0.407890 11.00000 0.05545 0.02754 = 0.03539 0.00274 0.00274 -0.01175 C00B 1 1.004131 0.532845 0.475109 11.00000 0.03723 0.02255 = 0.03326 -0.00002 0.00528 -0.00774 C00C 1 0.945500 0.595209 0.387412 11.00000 0.03837 0.03001 = 0.03175 0.00017 0.00277 -0.00382 C00E 1 0.823820 0.505776 0.458400 11.00000 0.03834 0.03372 = 0.03788 0.00349 0.00315 -0.00602 C00F 1 0.975806 0.743356 0.369442 11.00000 0.04331 0.02783 = 0.03391 0.00043 0.00362 -0.00431 C00G 1 0.892914 0.504817 0.472761 11.00000 0.03911 0.02645 = 0.03482 0.00216 0.00436 -0.00780 C00H 1 0.777858 0.388130 0.472537 11.00000 0.03528 0.03523 = 0.04527 0.00640 0.00354 -0.00878 AFIX 43 H00H 2 0.787584 0.288244 0.492189 11.00000 -1.20000 AFIX 0 C00I 1 0.534608 0.550243 0.417922 11.00000 0.04616 0.05213 = 0.04749 0.00616 -0.00380 -0.00656 AFIX 43 H00I 2 0.525901 0.655623 0.400928 11.00000 -1.20000 AFIX 0 C00J 1 0.714415 0.433672 0.454316 11.00000 0.04027 0.03743 = 0.04061 0.00466 0.00556 -0.00856 C00K 1 0.980819 0.776625 0.315625 11.00000 0.06264 0.03659 = 0.03689 0.00480 0.00884 -0.00991 AFIX 43 H00K 2 1.000859 0.877449 0.303245 11.00000 -1.20000 AFIX 0 C00L 1 0.478527 0.459400 0.428299 11.00000 0.04149 0.05251 = 0.04888 -0.00549 -0.00146 -0.00684 C00M 1 0.411400 0.516369 0.416505 11.00000 0.04151 0.05574 = 0.04967 -0.00862 0.00339 -0.00752 C00N 1 0.712011 0.588349 0.427639 11.00000 0.04262 0.04271 = 0.04372 0.00822 0.00205 -0.01014 C00O 1 0.955429 0.656764 0.281614 11.00000 0.07232 0.04884 = 0.03123 -0.00148 0.00782 -0.00645 C00P 1 1.035843 0.999481 0.394304 11.00000 0.06378 0.02943 = 0.04687 0.00297 0.00405 -0.01608 AFIX 13 H00P 2 1.012873 1.060683 0.364749 11.00000 -1.20000 AFIX 0 C00Q 1 0.601985 0.520175 0.427131 11.00000 0.03983 0.05214 = 0.04537 0.00778 -0.00089 -0.00972 C00R 1 0.649154 0.641993 0.412608 11.00000 0.04332 0.05195 = 0.05149 0.01651 -0.00173 -0.00774 C00S 1 0.924137 0.511395 0.296341 11.00000 0.06937 0.04119 = 0.03423 -0.00547 0.00097 -0.00933 AFIX 43 H00S 2 0.906549 0.434532 0.270897 11.00000 -1.20000 AFIX 0 C00T 1 0.299037 0.361759 0.430453 11.00000 0.04443 0.05667 = 0.06682 -0.01438 0.00103 -0.00679 AFIX 43 H00T 2 0.272212 0.448119 0.415145 11.00000 -1.20000 AFIX 0 C00U 1 0.367043 0.377961 0.433181 11.00000 0.04388 0.05021 = 0.05456 -0.01293 0.00291 -0.00721 C00V 1 0.272287 0.217229 0.450580 11.00000 0.03941 0.05522 = 0.08661 -0.02440 0.00811 -0.00922 C00W 1 0.474286 0.293027 0.453697 11.00000 0.04427 0.04296 = 0.07377 -0.00842 -0.00317 -0.00686 C00Y 1 0.390386 0.667395 0.395367 11.00000 0.04645 0.06316 = 0.06324 0.00028 0.00063 -0.00208 C00Z 1 1.036231 1.108424 0.442363 11.00000 0.10332 0.03585 = 0.06722 -0.01220 0.01288 -0.02781 AFIX 137 H00A 2 1.061221 1.212372 0.435896 11.00000 -1.50000 H00B 2 1.056630 1.046138 0.471827 11.00000 -1.50000 H00C 2 0.991095 1.138229 0.450894 11.00000 -1.50000 AFIX 0 C010 1 0.404115 0.247347 0.455211 11.00000 0.04189 0.04290 = 0.07570 -0.01494 0.00699 -0.00730 C011 1 0.855040 0.223923 0.335186 11.00000 0.06265 0.03745 = 0.05659 -0.01008 -0.00261 -0.01481 AFIX 13 H011 2 0.882181 0.194753 0.304294 11.00000 -1.20000 AFIX 0 C012 1 1.103509 0.951852 0.378233 11.00000 0.06417 0.05849 = 0.06959 0.00024 0.00809 -0.02401 AFIX 137 H01A 2 1.100697 0.869346 0.349432 11.00000 -1.50000 H01B 2 1.127454 0.901415 0.408224 11.00000 -1.50000 H01C 2 1.126658 1.053626 0.366526 11.00000 -1.50000 AFIX 0 C013 1 0.377220 0.100690 0.476039 11.00000 0.05069 0.03607 = 0.10961 -0.00805 0.00401 -0.00987 AFIX 43 H013 2 0.403661 0.012497 0.490739 11.00000 -1.20000 AFIX 0 C014 1 0.310470 0.091267 0.474058 11.00000 0.05046 0.04011 = 0.11462 -0.01275 0.00969 -0.01433 C015 1 0.432805 0.804069 0.379974 11.00000 0.04873 0.06109 = 0.08049 0.01205 0.00696 0.00468 C016 1 0.844262 0.067777 0.367943 11.00000 0.08003 0.03844 = 0.07319 -0.00696 0.00048 -0.01877 AFIX 137 H01D 2 0.825718 -0.022770 0.345710 11.00000 -1.50000 H01E 2 0.813840 0.094372 0.395962 11.00000 -1.50000 H01F 2 0.886206 0.030005 0.383496 11.00000 -1.50000 AFIX 0 C017 1 0.635269 0.809119 0.385033 11.00000 0.05574 0.06650 = 0.07978 0.03658 -0.00820 -0.01014 AFIX 23 H01G 2 0.594346 0.857883 0.398696 11.00000 -1.20000 H01H 2 0.671334 0.889435 0.393575 11.00000 -1.20000 AFIX 0 C018 1 0.790982 0.304799 0.316582 11.00000 0.07444 0.06440 = 0.07994 0.00233 -0.01654 -0.01995 AFIX 137 H01I 2 0.800018 0.414519 0.300055 11.00000 -1.50000 H01J 2 0.762730 0.322205 0.346674 11.00000 -1.50000 H01K 2 0.768860 0.229864 0.291012 11.00000 -1.50000 AFIX 0 C01A 1 0.323207 0.711857 0.388957 11.00000 0.05181 0.06737 = 0.11042 0.01024 0.00102 0.00095 C01B 1 0.628358 0.792969 0.326512 11.00000 0.09582 0.11251 = 0.08002 0.04360 -0.00169 -0.00370 PART 1 AFIX 3 H01L 2 0.589588 0.722439 0.317192 10.50000 -1.20000 H01M 2 0.667748 0.737569 0.312372 10.50000 -1.20000 AFIX 3 PART 0 PART 2 H01N 2 0.588888 0.722909 0.319042 10.50000 -1.20000 H01O 2 0.619228 0.907509 0.312002 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C1A 1 0.619837 0.974017 0.303020 10.50000 0.10636 0.09941 = 0.11218 0.03372 -0.00818 -0.00350 AFIX 23 H1AA 2 0.577105 1.022018 0.313105 10.50000 -1.20000 H1AB 2 0.655033 1.049565 0.316839 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C1B 1 0.681638 0.733091 0.297078 10.50000 0.06197 0.11820 = 0.06013 0.00225 -0.00452 -0.00518 AFIX 23 H1BA 2 0.692511 0.616451 0.308984 10.50000 -1.20000 H1BB 2 0.720238 0.805615 0.305162 10.50000 -1.20000 AFIX 0 C6B 1 0.872070 1.002487 0.191623 10.50000 0.14541 0.07340 = 0.07445 0.00340 -0.01308 0.01573 AFIX 137 H6BA 2 0.904287 1.012252 0.163881 10.50000 -1.50000 H6BB 2 0.894935 0.989612 0.225705 10.50000 -1.50000 H6BC 2 0.844852 1.105072 0.192014 10.50000 -1.50000 AFIX 0 C5B 1 0.831299 0.856938 0.181775 10.50000 0.14032 0.13409 = 0.10371 0.00735 -0.03979 0.01692 AFIX 23 H5BA 2 0.854620 0.752481 0.193233 10.50000 -1.20000 H5BB 2 0.821061 0.847358 0.143674 10.50000 -1.20000 AFIX 0 C4B 1 0.771561 0.874697 0.210179 10.50000 0.14570 0.11721 = 0.08890 0.00322 -0.01376 -0.00577 AFIX 23 H4BA 2 0.744113 0.965880 0.194317 10.50000 -1.20000 H4BB 2 0.781707 0.905168 0.247224 10.50000 -1.20000 AFIX 0 C3B 1 0.733707 0.699889 0.207485 10.50000 0.13255 0.14111 = 0.06923 0.00723 0.00436 0.00173 AFIX 23 H3BA 2 0.724880 0.666136 0.170522 10.50000 -1.20000 H3BB 2 0.759689 0.609269 0.225167 10.50000 -1.20000 AFIX 0 C2B 1 0.669949 0.729742 0.235606 10.50000 0.09926 0.11896 = 0.09514 -0.00796 -0.01169 -0.01318 AFIX 23 H2BA 2 0.638455 0.638280 0.226230 10.50000 -1.20000 H2BB 2 0.650633 0.839241 0.223935 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C4 1 0.622990 0.962656 0.243760 10.50000 0.12649 0.12839 = 0.12085 0.03018 0.00925 -0.00541 AFIX 23 H4A 2 0.667946 0.929007 0.234342 10.50000 -1.20000 H4B 2 0.614545 1.076845 0.228733 10.50000 -1.20000 AFIX 0 C5 1 0.574408 0.836993 0.218564 10.50000 0.18816 0.18478 = 0.16432 0.00315 0.01339 0.00192 AFIX 23 H5A 2 0.580732 0.726827 0.236775 10.50000 -1.20000 H5B 2 0.587665 0.819993 0.181798 10.50000 -1.20000 AFIX 0 C1 1 0.500431 0.874141 0.217090 10.50000 0.08798 0.09992 = 0.10225 0.01271 0.01155 0.03179 AFIX 23 H1A 2 0.486130 0.917669 0.251437 10.50000 -1.20000 H1B 2 0.489179 0.958912 0.189581 10.50000 -1.20000 AFIX 0 C2 1 0.469506 0.709226 0.204993 10.50000 0.12189 0.13509 = 0.08082 -0.01777 0.01604 -0.01290 AFIX 23 H2A 2 0.479378 0.620422 0.231577 10.50000 -1.20000 H2B 2 0.478219 0.667299 0.169179 10.50000 -1.20000 AFIX 0 C0AA 1 0.403514 0.787001 0.210025 10.50000 0.23899 0.13974 = 0.20879 -0.03875 -0.01339 0.03419 AFIX 137 H0AA 2 0.377026 0.763733 0.178190 10.50000 -1.50000 H0AB 2 0.408092 0.910097 0.214669 10.50000 -1.50000 H0AC 2 0.381946 0.738412 0.240531 10.50000 -1.50000 AFIX 0 HKLF 4 REM cu_20240307YSN_F_0m_a.res in P2(1)/c REM R1 = 0.0821 for 6323 Fo > 4sig(Fo) and 0.0877 for all 7187 data REM 538 parameters refined using 98 restraints END WGHT 0.1521 6.1309 REM Highest difference peak 1.481, deepest hole -0.426, 1-sigma level 0.090 Q1 1 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13 -3 -9 46.00 4.70 -13 3 9 33.30 4.20 13 3 -9 41.80 4.10 -13 3 9 45.50 5.50 12 -3 -9 98.39 9.30 -12 3 9 122.79 9.70 -12 3 9 104.09 8.40 12 3 -9 115.89 8.20 12 3 -9 107.39 8.00 11 -3 -9 247.18 17.70 11 -3 -9 246.08 16.50 11 -3 -9 248.78 17.30 -11 3 9 265.87 18.00 11 3 -9 231.88 16.50 -11 3 9 231.68 16.30 10 -3 -9 15.00 3.20 10 -3 -9 22.30 4.30 -10 3 9 18.10 3.60 10 3 -9 14.70 2.30 10 3 -9 16.50 2.60 10 3 -9 15.80 2.60 -10 3 9 13.20 2.40 9 -3 -9 5.40 3.00 -9 3 9 4.30 1.70 -9 3 9 5.90 3.30 9 3 -9 3.70 1.40 9 3 -9 4.90 1.80 8 -3 -9 3.00 2.50 8 -3 -9 3.80 2.00 8 -3 -9 1.40 2.10 -8 3 9 1.00 1.40 8 3 -9 2.90 1.60 8 3 -9 5.10 1.70 -8 3 9 2.80 1.90 7 -3 -9 8.70 2.00 -7 -3 9 8.50 1.80 7 -3 -9 11.10 3.00 7 -3 -9 8.40 2.70 7 3 -9 8.90 2.10 7 3 -9 6.80 1.90 -7 3 9 -1.50 6.10 -7 3 9 12.10 2.80 7 3 -9 6.40 1.50 6 -3 -9 47.60 5.00 6 -3 -9 48.10 4.90 6 -3 -9 48.30 4.20 -6 -3 9 50.59 4.30 -6 3 9 45.10 4.90 6 3 -9 47.80 4.50 -6 3 9 44.40 4.40 6 3 -9 46.60 4.30 -6 3 9 37.60 7.70 6 3 -9 46.40 3.90 5 -3 -9 489.95 33.70 5 -3 -9 521.25 34.30 5 -3 -9 516.45 37.20 5 -3 -9 539.05 34.20 -5 -3 9 554.34 34.40 5 3 -9 514.25 33.70 -5 3 9 504.25 36.60 5 3 -9 505.75 39.70 5 3 -9 534.95 34.10 -5 3 9 507.75 34.80 5 3 -9 543.45 34.00 4 -3 -9 541.55 39.70 -4 -3 9 597.44 37.50 -4 -3 9 560.84 38.60 4 -3 -9 540.65 36.80 4 -3 -9 586.54 37.40 4 -3 -9 582.84 37.40 4 3 -9 552.14 36.80 4 3 -9 572.14 39.40 -4 3 9 588.74 39.70 4 3 -9 585.94 37.20 -4 3 9 577.04 38.00 4 3 -9 578.84 37.30 3 -3 -9 84.19 9.90 -3 -3 9 71.79 8.40 3 -3 -9 83.59 6.70 3 -3 -9 69.89 5.90 -3 -3 9 86.09 6.60 3 -3 -9 92.39 6.80 -3 3 9 79.59 7.90 -3 3 9 69.89 9.20 3 3 -9 79.59 5.90 3 3 -9 85.99 6.50 3 3 -9 70.59 11.90 -3 3 9 76.39 6.80 3 3 -9 76.39 6.40 2 -3 -9 93.59 7.40 2 -3 -9 101.19 8.00 -2 -3 9 90.79 7.20 2 -3 -9 71.19 11.60 -2 -3 9 75.39 8.70 2 -3 -9 85.89 6.70 2 3 -9 86.19 7.10 2 3 -9 91.69 7.10 2 3 -9 85.99 6.60 -2 3 9 105.09 7.80 2 3 -9 100.89 10.40 -2 3 9 109.39 10.00 -1 -3 9 247.58 17.60 1 -3 -9 237.08 19.40 1 -3 -9 246.38 17.30 1 -3 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52.99 -3 3 -9 821.52 54.59 3 3 9 796.92 54.09 -4 -3 -9 566.64 35.10 4 -3 9 542.55 35.90 4 -3 9 507.45 34.70 -4 3 -9 523.95 34.80 -4 3 -9 557.24 38.50 -4 3 -9 515.55 35.20 4 3 9 529.85 35.60 4 3 9 570.44 37.90 -4 3 -9 541.55 35.40 5 -3 9 46.30 4.70 5 -3 9 41.80 7.40 5 -3 9 44.60 4.10 -5 3 -9 41.80 4.10 -5 3 -9 49.20 5.00 5 3 9 39.00 7.60 5 3 9 44.20 5.20 -5 3 -9 36.10 6.80 6 -3 9 322.67 22.80 6 -3 9 324.67 25.20 6 -3 9 325.17 21.60 6 3 9 324.27 22.40 6 3 9 293.77 25.20 -6 3 -9 345.67 21.70 -6 3 -9 338.87 22.30 -7 -3 -9 277.47 18.80 7 -3 9 268.27 20.50 7 -3 9 309.37 24.10 7 -3 9 315.67 19.60 -7 3 -9 295.57 19.50 7 3 9 256.07 23.90 7 3 9 296.07 20.20 -7 3 -9 272.87 18.90 -7 3 -9 312.27 20.10 8 -3 9 372.66 23.10 -8 -3 -9 323.67 22.50 -8 3 -9 320.57 22.50 8 3 9 378.56 24.00 -8 3 -9 344.97 23.10 9 -3 9 568.54 35.90 -9 -3 -9 512.25 35.40 -9 3 -9 540.25 35.40 -9 3 -9 582.84 36.00 -10 -3 -9 106.69 7.70 10 -3 9 116.49 8.60 10 3 9 119.89 9.60 -10 3 -9 115.29 8.80 -10 3 -9 105.99 10.90 11 -3 9 21.90 3.90 -11 -3 -9 21.30 2.30 11 3 9 24.00 4.60 -11 3 -9 21.80 3.50 -11 3 -9 25.30 4.10 12 -3 9 24.80 4.00 -12 -3 -9 15.70 2.10 -12 3 -9 15.70 3.90 -12 3 -9 16.60 3.40 12 3 9 25.10 4.80 -12 3 -9 23.10 4.40 -13 -3 -9 2.00 4.30 13 -3 9 3.60 3.80 -13 3 -9 5.20 3.60 -13 3 -9 4.00 2.90 -13 3 -9 1.10 3.30 13 3 9 4.80 2.90 -14 -3 -9 895.31 65.79 14 -3 9 1030.80 64.69 -14 3 -9 1035.10 65.09 -14 3 -9 965.70 66.19 -14 3 -9 1122.79 65.29 14 3 9 967.30 65.69 -15 -3 -9 111.79 11.90 15 -3 9 150.28 10.40 15 3 9 128.49 11.20 -15 3 -9 140.09 10.80 -15 3 -9 137.69 11.50 -15 3 -9 141.09 10.90 -16 -3 -9 12.90 6.40 16 -3 9 12.10 2.90 -16 3 -9 11.80 3.10 16 3 9 9.30 3.40 -16 3 -9 16.70 6.10 -17 -3 -9 102.79 10.10 -17 3 -9 113.99 9.50 17 3 9 121.99 11.00 18 -3 9 6.50 2.50 -18 -3 -9 1.70 3.90 -18 3 -9 3.60 3.10 18 3 9 3.80 2.90 19 -3 9 18.30 3.40 -19 -3 -9 12.40 4.60 -19 3 -9 10.20 3.10 19 3 9 14.70 5.20 20 -3 9 0.50 2.00 -20 -3 -9 1.10 2.70 -20 3 -9 0.40 2.30 20 3 9 -0.20 2.20 21 -3 9 69.99 5.00 -21 -3 -9 64.59 5.60 -21 3 -9 52.99 5.00 20 -4 -9 72.69 6.00 -20 4 9 66.99 5.60 19 -4 -9 49.10 4.50 -19 4 9 40.40 4.20 -18 4 9 17.20 3.10 17 -4 -9 11.10 2.90 -17 4 9 10.70 2.70 16 -4 -9 35.80 4.80 -16 4 9 34.00 4.30 -15 4 9 86.99 8.20 -15 4 9 81.19 6.70 14 -4 -9 24.30 4.00 14 4 -9 21.10 3.20 -14 4 9 22.50 3.50 -14 4 9 25.50 4.80 14 4 -9 20.60 3.20 13 -4 -9 12.80 4.50 13 -4 -9 12.80 3.10 -13 4 9 15.30 4.10 13 4 -9 13.50 2.50 13 4 -9 12.70 2.70 -13 4 9 14.00 2.90 12 -4 -9 77.79 9.50 12 -4 -9 78.39 6.70 -12 4 9 73.19 6.00 -12 4 9 87.89 11.00 12 4 -9 68.39 6.10 12 4 -9 62.59 6.00 12 4 -9 72.29 7.70 11 -4 -9 6.80 4.00 11 4 -9 10.30 2.50 11 4 -9 6.80 2.00 11 4 -9 10.50 2.50 -11 4 9 11.70 2.60 -11 4 9 15.20 3.70 10 -4 -9 59.49 5.40 10 -4 -9 59.89 7.00 10 4 -9 55.39 5.40 -10 4 9 61.69 5.10 10 4 -9 54.29 5.40 -10 4 9 56.99 6.60 10 4 -9 54.19 5.00 9 -4 -9 337.77 22.90 9 -4 -9 333.07 21.90 -9 -4 9 334.87 21.10 -9 4 9 339.37 21.70 9 4 -9 338.37 22.20 -9 4 9 300.37 23.20 9 4 -9 324.57 22.20 9 4 -9 308.17 21.70 8 -4 -9 3.30 3.40 8 -4 -9 3.60 2.10 -8 -4 9 2.60 1.00 8 -4 -9 0.10 3.00 8 4 -9 7.50 2.50 8 4 -9 1.50 1.60 -8 4 9 4.10 1.90 -8 4 9 4.70 2.50 8 4 -9 4.00 2.30 -7 -4 9 480.15 32.60 7 -4 -9 536.15 34.30 7 -4 -9 468.75 33.10 7 4 -9 510.15 33.80 7 4 -9 507.55 33.20 7 4 -9 512.45 33.50 -7 4 9 555.14 33.50 -6 -4 9 46.50 3.60 6 -4 -9 46.30 5.80 6 -4 -9 49.40 6.00 6 -4 -9 51.29 4.70 6 4 -9 51.09 5.00 -6 4 9 47.10 4.90 -6 4 9 46.80 4.30 6 4 -9 47.80 4.80 -6 4 9 44.90 5.40 5 -4 -9 20.80 4.00 5 -4 -9 24.40 3.40 5 -4 -9 26.50 4.30 -5 4 9 9.40 15.90 5 4 -9 25.20 3.90 5 4 -9 37.60 5.80 -5 4 9 24.40 4.30 -5 4 9 17.40 3.10 4 -4 -9 1513.85 93.29 4 -4 -9 1338.37 92.79 4 4 -9 1475.55 93.39 -4 4 9 1491.45 94.09 -4 4 9 1430.46 96.69 3 -4 -9 104.09 9.00 3 -4 -9 108.09 7.90 -3 -4 9 106.59 8.50 3 -4 -9 99.99 9.00 3 4 -9 114.89 8.70 3 4 -9 114.59 8.60 -3 4 9 99.49 9.10 -3 4 9 96.99 15.50 3 4 -9 105.09 8.20 -3 4 9 109.59 10.50 2 -4 -9 564.84 36.00 -2 -4 9 575.14 36.90 2 -4 -9 562.24 36.80 2 4 -9 554.54 36.20 -2 4 9 533.35 40.40 2 4 -9 550.24 36.60 -2 4 9 560.54 37.40 2 4 -9 564.64 36.60 -2 4 9 529.35 37.50 1 -4 -9 7.00 1.40 1 -4 -9 6.20 3.00 -1 -4 9 7.30 2.20 1 -4 -9 5.50 2.00 -1 4 9 4.00 4.10 -1 4 9 5.60 3.90 1 4 -9 5.40 2.70 -1 4 9 12.70 8.00 1 4 -9 4.30 2.10 1 4 -9 4.10 2.40 0 -4 9 326.77 22.60 0 -4 -9 290.47 21.30 0 -4 -9 343.07 22.50 0 4 9 332.47 23.10 0 4 -9 346.67 22.10 0 4 -9 333.07 27.60 0 4 -9 349.77 22.40 0 4 -9 321.27 21.50 0 4 9 315.77 23.10 0 4 -9 344.77 22.40 0 4 9 308.87 26.70 1 -4 9 450.15 33.70 1 -4 9 472.45 31.40 -1 -4 -9 480.85 31.10 -1 -4 -9 414.76 30.00 1 4 9 452.15 35.10 -1 4 -9 467.65 35.90 1 4 9 440.76 31.90 -1 4 -9 489.15 31.10 -1 4 -9 487.75 31.00 1 4 9 467.55 31.50 -1 4 -9 497.75 30.90 2 -4 9 54.59 5.30 2 -4 9 44.10 8.50 2 -4 9 48.40 4.20 -2 -4 -9 56.59 5.60 -2 -4 -9 49.20 4.00 -2 4 -9 57.19 17.80 -2 4 -9 65.19 5.90 -2 4 -9 58.09 6.80 -2 4 -9 58.99 5.90 2 4 9 60.09 10.80 2 4 9 63.19 8.10 -2 4 -9 52.39 4.60 3 -4 9 13.40 2.30 -3 -4 -9 13.00 1.80 3 -4 9 17.60 3.20 -3 4 -9 18.50 2.50 -3 4 -9 15.10 3.30 -3 4 -9 21.90 11.10 3 4 9 -2.60 10.40 3 4 9 17.40 5.60 -3 4 -9 13.20 3.10 -3 4 -9 22.30 5.20 4 -4 9 138.79 17.40 4 -4 9 150.68 10.60 -4 -4 -9 152.18 10.90 4 -4 9 157.18 12.00 -4 4 -9 164.68 10.90 4 4 9 160.58 12.20 -4 4 -9 155.38 13.50 -4 4 -9 148.59 10.50 -4 4 -9 162.08 11.90 5 -4 9 16.70 3.30 5 -4 9 18.90 2.90 -5 -4 -9 18.10 2.20 5 -4 9 6.90 13.10 -5 4 -9 22.80 4.00 -5 4 -9 20.10 3.10 5 4 9 23.00 4.30 -5 4 -9 -6.90 13.70 -5 4 -9 19.10 6.80 -6 -4 -9 219.18 15.10 6 -4 9 212.18 15.20 6 -4 9 242.98 17.30 6 -4 9 228.98 15.50 6 4 9 240.18 16.90 -6 4 -9 230.38 15.60 -6 4 -9 247.58 16.80 -7 -4 -9 757.02 49.10 7 -4 9 739.83 49.40 -7 4 -9 751.02 50.59 -7 4 -9 806.22 49.60 7 4 9 783.52 50.69 8 -4 9 3.30 2.10 -8 -4 -9 2.60 1.40 8 -4 9 0.60 1.30 -8 4 -9 3.50 2.20 8 4 9 3.00 3.00 -8 4 -9 0.20 1.20 -9 -4 -9 34.30 3.20 9 -4 9 33.40 4.10 9 -4 9 28.40 3.20 9 4 9 33.30 5.60 -9 4 -9 34.20 4.30 10 -4 9 0.20 2.00 -10 -4 -9 1.30 1.50 -10 4 -9 3.10 2.40 10 4 9 4.30 3.10 -10 4 -9 -0.10 2.20 -11 -4 -9 138.69 10.00 11 -4 9 138.59 11.70 -11 4 -9 164.48 13.00 11 4 9 157.78 12.30 -11 4 -9 151.88 12.50 -12 -4 -9 4.70 3.50 12 -4 9 8.20 2.70 -12 4 -9 5.00 5.30 -12 4 -9 2.10 2.60 12 4 9 8.60 3.50 -12 4 -9 6.20 3.10 13 -4 9 97.59 7.10 -13 -4 -9 65.69 7.90 13 4 9 90.19 8.70 -13 4 -9 82.09 7.60 -13 4 -9 78.39 8.50 -13 4 -9 71.89 7.20 14 -4 9 160.98 11.30 14 4 9 166.78 12.80 -14 4 -9 137.29 12.70 -14 4 -9 143.09 11.90 15 -4 9 28.90 4.20 -15 -4 -9 15.60 4.00 15 4 9 27.00 4.80 -15 4 -9 22.10 3.80 16 -4 9 16.00 3.20 -16 -4 -9 14.40 3.60 16 4 9 20.00 4.10 -16 4 -9 9.60 2.90 -17 -4 -9 147.99 12.10 -17 4 -9 163.28 11.50 17 4 9 163.38 12.50 -18 -4 -9 34.90 4.20 18 -4 9 46.50 4.40 -18 4 -9 42.50 4.20 18 4 9 37.20 7.40 -19 4 -9 15.50 3.00 19 4 9 21.50 3.50 20 -4 9 4.90 1.90 -20 4 -9 2.10 2.00 -19 5 9 34.90 3.50 18 -5 -9 14.60 2.70 -18 5 9 9.80 1.90 17 -5 -9 12.60 2.60 -17 5 9 5.40 2.10 17 5 -9 8.10 2.60 -16 5 9 2.80 2.80 16 5 -9 0.70 2.30 15 -5 -9 16.50 3.60 -15 5 9 16.40 2.90 15 5 -9 15.00 3.30 14 -5 -9 27.20 4.20 14 5 -9 29.20 5.80 -14 5 9 22.30 4.90 -14 5 9 23.50 3.60 13 -5 -9 376.06 23.80 13 5 -9 329.17 23.80 -13 5 9 346.77 23.30 -13 5 9 358.96 26.30 12 -5 -9 239.88 18.30 12 5 -9 283.77 18.60 -12 5 9 285.57 20.20 12 5 -9 234.78 18.60 -12 5 9 294.07 18.20 -11 5 9 33.50 4.20 11 5 -9 34.00 4.90 11 5 -9 36.50 5.00 -11 5 9 35.00 5.80 11 5 -9 31.30 4.80 10 -5 -9 20.50 3.80 10 5 -9 12.10 3.10 -10 5 9 19.30 3.20 -10 5 9 13.40 3.80 10 5 -9 14.50 5.20 10 5 -9 13.20 3.30 -9 -5 9 30.70 2.80 9 5 -9 48.60 7.90 9 5 -9 25.30 4.50 9 5 -9 41.20 8.00 -9 5 9 23.50 4.80 -9 5 9 30.80 4.20 -8 -5 9 103.69 6.80 8 5 -9 98.59 8.30 -8 5 9 90.89 9.20 8 5 -9 93.09 8.70 8 5 -9 114.59 8.90 -8 5 9 79.19 9.00 -7 -5 9 2.80 1.90 7 -5 -9 5.20 1.70 7 5 -9 2.60 3.10 -7 5 9 1.90 2.50 7 5 -9 4.20 2.70 -7 5 9 0.50 1.20 7 5 -9 1.00 2.60 -7 5 9 3.00 2.20 -6 -5 9 102.79 7.70 6 -5 -9 105.69 7.90 6 -5 -9 96.49 7.40 -6 5 9 87.89 7.80 6 5 -9 115.39 9.30 6 5 -9 113.29 8.90 6 5 -9 116.59 8.80 -6 5 9 106.19 9.70 5 -5 -9 183.88 11.40 5 -5 -9 145.89 10.80 -5 -5 9 156.38 10.60 -5 5 9 147.19 13.00 5 5 -9 158.98 12.30 5 5 -9 156.68 11.90 -5 5 9 156.88 12.00 5 5 -9 158.78 12.10 4 -5 -9 16.90 3.40 4 -5 -9 17.60 2.30 -4 -5 9 18.80 2.10 -4 5 9 22.50 4.00 4 5 -9 24.50 4.30 4 5 -9 17.90 3.80 4 5 -9 18.30 3.80 -4 5 9 8.40 6.10 3 -5 -9 279.17 18.80 -3 -5 9 280.17 18.30 3 -5 -9 255.67 18.40 -3 5 9 277.67 20.90 -3 5 9 291.67 19.50 3 5 -9 280.57 19.80 3 5 -9 293.17 19.70 3 5 -9 292.77 19.70 -3 5 9 282.47 21.50 2 -5 -9 1.90 1.30 2 -5 -9 1.10 2.20 -2 -5 9 2.40 1.20 -2 5 9 -0.60 2.00 -2 5 9 -0.10 0.80 2 5 -9 3.00 2.90 -2 5 9 0.50 5.40 -2 5 9 2.80 2.50 2 5 -9 4.10 2.90 1 -5 -9 76.19 5.60 -1 -5 9 72.89 5.50 -1 5 9 67.09 10.00 1 5 -9 91.09 7.60 -1 5 9 76.99 7.00 -1 5 9 70.39 6.50 1 5 -9 84.19 8.60 -1 5 9 59.59 7.50 1 5 -9 82.09 7.60 0 -5 9 59.89 4.90 0 -5 -9 66.49 5.10 0 5 9 62.49 6.30 0 5 -9 78.79 7.30 0 5 9 66.09 7.60 0 5 -9 53.99 8.70 0 5 -9 71.19 7.30 0 5 9 65.09 9.70 1 -5 9 2.00 1.30 -1 -5 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-5 9 40.10 3.90 -9 -5 -9 47.00 4.00 9 -5 9 37.90 4.40 -9 5 -9 39.20 4.90 9 5 9 43.80 6.80 -9 5 -9 47.10 6.90 10 -5 9 127.59 9.20 10 -5 9 126.59 9.60 -10 -5 -9 132.79 9.10 10 5 9 149.88 12.10 -10 5 -9 119.19 11.80 -10 5 -9 126.29 9.90 11 -5 9 226.38 16.30 11 -5 9 248.28 16.60 -11 -5 -9 234.98 16.00 11 5 9 271.57 18.80 -11 5 -9 244.48 19.00 12 -5 9 82.39 6.80 12 5 9 89.69 9.00 -12 5 -9 74.19 8.40 13 -5 9 12.80 2.60 -13 5 -9 10.60 5.00 13 5 9 13.90 4.20 15 -5 9 8.70 2.50 15 5 9 9.00 3.60 16 -5 9 25.90 3.60 16 5 9 24.00 4.40 17 -5 9 11.10 2.30 17 5 9 7.50 3.20 18 -5 9 12.00 2.60 18 5 9 13.00 3.10 19 -5 9 3.80 1.70 17 -6 -9 8.80 2.40 16 6 -9 21.00 4.30 15 -6 -9 28.00 4.00 15 6 -9 31.00 5.90 14 -6 -9 24.20 3.80 14 6 -9 18.10 4.50 13 6 -9 4.00 4.10 12 -6 -9 79.39 7.30 11 -6 -9 5.10 2.60 11 6 -9 1.40 4.30 10 -6 -9 44.80 4.00 10 -6 -9 35.50 4.70 -10 6 9 32.00 7.40 10 6 -9 24.80 5.30 9 -6 -9 146.39 12.00 -9 -6 9 173.38 11.30 9 -6 -9 173.68 12.70 -9 6 9 155.78 13.90 9 6 -9 170.38 13.40 9 6 -9 198.58 14.40 -8 -6 9 25.10 2.50 8 6 -9 27.30 6.10 8 6 -9 32.70 5.00 -8 6 9 17.00 4.30 -7 -6 9 15.50 2.00 7 -6 -9 23.70 3.10 7 -6 -9 15.40 3.10 7 6 -9 23.00 6.00 7 6 -9 16.60 4.10 -7 6 9 13.70 3.90 7 6 -9 21.30 4.90 -6 -6 9 275.27 17.60 6 -6 -9 267.07 17.90 -6 6 9 216.08 20.10 6 6 -9 278.07 20.40 6 6 -9 278.27 19.40 6 6 -9 284.57 19.90 5 -6 -9 2.80 1.90 5 -6 -9 5.10 1.90 -5 -6 9 3.10 1.50 -5 6 9 6.80 4.60 5 6 -9 6.30 4.10 5 6 -9 -1.40 5.80 5 6 -9 8.90 3.40 -5 6 9 2.80 4.00 -4 -6 9 18.80 2.20 4 6 -9 11.60 6.30 -4 6 9 14.30 4.10 4 6 -9 13.50 4.40 -4 6 9 4.40 4.10 -3 -6 9 27.80 2.90 3 6 -9 11.80 6.90 3 6 -9 19.90 6.50 -3 6 9 24.30 5.80 2 -6 -9 10.10 2.10 -2 -6 9 7.70 1.70 2 6 -9 8.70 7.40 -2 6 9 5.60 3.40 2 6 -9 7.50 4.00 2 6 -9 5.70 4.60 -1 -6 9 20.90 2.70 1 -6 -9 19.30 2.60 -1 6 9 17.80 3.90 1 6 -9 20.30 4.70 -1 6 9 28.70 14.80 1 6 -9 17.00 8.10 0 -6 -9 65.69 5.40 0 -6 9 63.39 5.00 0 6 9 78.19 11.70 0 6 -9 58.69 7.70 0 6 -9 66.69 7.90 0 6 9 61.59 6.80 0 6 -9 64.49 13.00 -1 -6 -9 124.59 8.60 1 -6 9 122.39 8.40 -1 6 -9 133.19 16.30 1 6 9 120.79 10.50 -1 6 -9 121.59 10.90 1 6 9 91.79 13.80 1 6 9 119.89 9.90 2 -6 9 40.10 3.90 -2 -6 -9 44.40 4.10 2 6 9 34.70 8.10 -2 6 -9 57.29 11.40 2 6 9 58.29 8.60 2 6 9 43.90 5.90 -2 6 -9 55.59 7.80 3 -6 9 52.69 4.50 -3 -6 -9 51.39 4.50 -3 6 -9 39.00 11.30 3 6 9 55.19 8.30 3 6 9 48.40 8.60 3 6 9 65.09 9.10 -4 -6 -9 7.00 1.90 4 -6 9 7.30 1.90 -4 6 -9 4.20 10.00 4 6 9 1.30 4.00 4 6 9 1.00 3.50 4 6 9 8.20 6.00 -5 -6 -9 -0.70 1.50 5 -6 9 0.40 1.60 -5 6 -9 -0.60 2.00 -5 6 -9 5.90 4.60 5 6 9 1.00 3.20 5 6 9 1.90 5.50 5 6 9 0.10 2.80 6 -6 9 23.60 3.30 -6 -6 -9 26.00 3.40 6 6 9 40.80 6.00 6 6 9 31.40 5.00 6 6 9 31.50 6.90 -6 6 -9 33.60 6.70 -6 6 -9 25.40 6.50 7 -6 9 192.58 13.00 -7 -6 -9 209.38 13.10 7 6 9 213.48 14.70 7 6 9 184.08 14.80 -7 6 -9 164.48 16.00 7 6 9 175.78 15.90 -8 -6 -9 29.80 3.40 8 -6 9 23.80 3.30 8 -6 9 22.30 3.40 -8 6 -9 32.50 6.00 8 6 9 21.30 5.30 8 6 9 33.50 5.20 8 6 9 37.50 5.40 -9 -6 -9 60.79 4.70 9 -6 9 38.90 4.60 9 -6 9 50.29 4.50 9 6 9 55.89 7.30 -9 6 -9 53.79 9.30 9 6 9 49.30 7.80 9 6 9 54.99 7.00 10 -6 9 33.90 3.90 -10 -6 -9 25.70 3.20 10 -6 9 35.20 3.40 10 6 9 31.80 6.00 -10 6 -9 15.80 4.80 11 -6 9 7.80 2.10 11 -6 9 5.90 2.80 11 6 9 4.30 5.20 12 -6 9 135.79 10.70 12 -6 9 143.59 10.20 12 6 9 154.08 12.60 13 -6 9 2.70 2.10 13 6 9 0.40 3.50 14 -6 9 42.30 4.20 14 6 9 34.90 6.10 15 -6 9 8.20 2.60 15 6 9 7.60 3.80 16 -6 9 6.90 2.00 16 6 9 6.30 2.90 17 -6 9 10.80 2.40 17 6 9 6.00 3.00 14 7 -9 42.20 6.70 13 7 -9 16.70 6.50 12 7 -9 4.90 6.80 11 -7 -9 3.50 2.20 11 -7 -9 5.80 1.90 11 7 -9 1.60 6.90 10 -7 -9 41.10 4.30 10 7 -9 58.59 11.50 9 7 -9 2.60 7.80 8 -7 -9 275.77 18.10 -8 -7 9 240.38 17.60 8 7 -9 324.47 23.10 7 -7 -9 109.49 7.60 -7 -7 9 93.69 7.00 7 7 -9 128.29 18.80 -6 -7 9 165.48 11.80 6 -7 -9 184.58 12.30 6 7 -9 198.98 18.70 -5 -7 9 211.08 14.00 5 -7 -9 210.58 14.30 5 7 -9 244.98 18.70 5 7 -9 184.38 20.30 5 7 -9 218.48 17.60 -4 -7 9 29.10 3.10 4 -7 -9 30.90 3.70 4 7 -9 41.80 6.40 4 7 -9 32.10 10.70 4 7 -9 18.80 5.50 -3 -7 9 25.30 2.90 3 -7 -9 32.70 3.60 3 7 -9 36.40 9.50 -3 7 9 20.60 5.40 3 7 -9 16.00 5.90 3 7 -9 31.20 11.30 2 -7 -9 102.89 7.80 -2 -7 9 110.49 7.60 2 7 -9 107.69 17.20 2 7 -9 107.09 13.70 2 7 -9 101.99 13.30 1 -7 -9 116.09 8.40 -1 -7 9 108.39 8.10 1 7 -9 138.39 12.80 1 7 -9 151.68 13.30 -1 7 9 90.29 16.70 1 7 -9 102.59 18.00 0 -7 -9 2.10 1.90 0 -7 9 1.70 1.70 0 7 -9 1.30 11.20 0 7 -9 5.00 4.90 0 7 -9 9.20 4.70 0 7 9 0.30 5.20 0 7 9 2.50 9.70 1 -7 9 80.69 5.90 -1 -7 -9 85.99 6.20 -1 7 -9 53.39 9.50 -1 7 -9 92.29 17.10 1 7 9 79.49 8.50 2 -7 9 20.80 2.80 -2 -7 -9 24.00 3.00 -2 7 -9 21.20 6.80 -2 7 -9 23.50 11.70 2 7 9 23.00 10.00 2 7 9 13.40 6.90 2 7 9 21.50 5.20 3 7 9 268.47 19.60 -3 7 -9 264.17 20.50 4 -7 9 3.30 1.70 -4 -7 -9 1.70 1.70 -4 7 -9 6.20 6.80 4 7 9 6.30 8.80 4 7 9 -0.10 3.10 4 7 9 4.30 4.30 5 -7 9 34.40 3.50 -5 -7 -9 40.10 3.60 5 7 9 47.60 9.40 5 7 9 18.30 8.90 -6 -7 -9 22.00 3.00 6 -7 9 21.90 2.90 6 7 9 12.50 7.80 7 -7 9 41.80 3.90 -7 -7 -9 49.10 4.00 7 7 9 27.20 9.00 8 -7 9 27.20 3.10 -8 -7 -9 28.80 3.10 8 7 9 29.20 7.90 9 -7 9 8.00 2.00 9 7 9 7.10 6.50 10 -7 9 189.38 12.00 10 7 9 164.88 15.50 11 -7 9 2.80 1.70 11 7 9 2.40 5.00 12 -7 9 3.50 1.80 12 7 9 0.10 4.60 13 7 9 1.40 4.30 14 7 9 27.60 4.90 10 -8 -9 4.40 1.50 10 8 -9 7.10 8.20 9 8 -9 -3.60 9.10 8 -8 -9 51.99 4.20 8 8 -9 38.40 11.20 7 -8 -9 206.68 14.00 7 8 -9 211.18 20.00 -6 -8 9 37.70 2.90 6 -8 -9 43.60 4.10 6 8 -9 25.70 10.20 5 -8 -9 57.79 4.90 -5 -8 9 48.40 3.80 5 8 -9 36.20 11.00 -4 -8 9 107.69 7.30 4 -8 -9 104.59 7.50 4 8 -9 93.99 16.50 -3 -8 9 2.00 1.20 3 -8 -9 3.00 1.70 3 8 -9 6.40 10.80 2 -8 -9 52.19 4.20 -2 -8 9 42.60 3.80 2 8 -9 45.20 11.50 -1 -8 9 5.20 1.50 1 8 -9 0.70 10.60 0 -8 9 157.28 10.20 0 -8 -9 155.18 10.30 0 8 -9 120.59 17.60 1 -8 9 16.90 2.30 1 8 9 10.70 8.90 2 -8 9 2.30 1.40 2 8 9 2.20 9.40 -3 -8 -9 10.20 1.90 3 -8 9 5.70 1.50 3 8 9 7.50 9.20 4 -8 9 135.79 8.60 -4 -8 -9 124.69 8.70 4 8 9 98.79 15.40 -5 -8 -9 36.70 4.10 5 -8 9 44.60 4.40 5 8 9 48.70 9.30 -6 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4.10 8 0 -10 44.80 4.10 -8 0 10 42.30 6.70 8 0 -10 44.40 6.70 7 0 -10 574.64 38.10 -7 0 10 620.64 38.60 7 0 -10 573.94 39.40 -6 0 10 4.40 1.60 6 0 -10 4.90 1.70 -6 0 10 7.20 3.00 6 0 -10 2.80 2.90 6 0 -10 8.30 1.80 5 0 -10 169.28 13.30 5 0 -10 178.38 12.00 -5 0 10 178.78 12.40 -5 0 10 175.08 13.50 5 0 -10 177.68 12.00 -4 0 10 720.63 45.40 4 0 -10 675.53 45.80 -4 0 10 685.53 45.90 -3 0 10 528.65 34.80 -3 0 10 531.25 35.50 2 0 -10 291.97 19.50 -2 0 10 308.57 20.10 2 0 -10 289.27 20.60 -2 0 10 300.37 20.80 2 0 -10 293.07 19.50 -1 0 10 1872.31 122.79 1 0 -10 1947.81 122.69 0 0 -10 100.89 8.70 0 0 -10 107.19 7.70 0 0 -10 100.69 7.50 0 0 10 109.79 8.10 0 0 10 106.29 9.00 1 0 10 594.24 39.90 -1 0 -10 624.44 40.50 1 0 10 610.24 40.60 -2 0 -10 104.89 7.50 2 0 10 100.49 8.00 -2 0 -10 101.69 8.70 2 0 10 100.79 8.90 -2 0 -10 104.39 7.50 -3 0 -10 117.69 8.10 -3 0 -10 104.49 9.20 -3 0 -10 112.89 8.10 3 0 10 111.39 8.70 3 0 10 115.39 9.70 -4 0 -10 651.83 42.50 4 0 10 604.24 42.00 -4 0 -10 665.73 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7 5 -10 172.68 13.10 6 -5 -10 115.79 9.30 6 -5 -10 147.49 10.00 -6 -5 10 127.79 9.00 6 5 -10 141.49 11.10 -6 5 10 116.39 11.30 6 5 -10 138.29 11.10 6 5 -10 143.09 10.60 5 -5 -10 40.80 4.30 5 -5 -10 28.50 3.40 -5 5 10 35.20 5.70 5 5 -10 35.10 5.30 -5 5 10 33.10 5.00 5 5 -10 31.60 5.10 -5 5 10 23.60 3.80 5 5 -10 37.90 5.50 4 -5 -10 8.60 1.80 4 -5 -10 10.40 2.60 -4 -5 10 7.70 1.60 -4 5 10 10.60 3.50 -4 5 10 22.30 5.60 4 5 -10 3.40 3.10 -4 5 10 5.60 2.80 4 5 -10 9.70 3.40 4 5 -10 9.90 3.40 3 -5 -10 21.90 3.60 3 -5 -10 18.70 2.40 -3 -5 10 17.50 2.10 3 5 -10 16.40 3.80 -3 5 10 13.20 3.90 3 5 -10 19.00 4.40 3 5 -10 22.20 4.30 -3 5 10 23.60 4.20 -3 5 10 10.30 6.20 2 -5 -10 143.29 9.90 -2 -5 10 140.69 9.70 -2 5 10 155.28 14.00 2 5 -10 147.99 11.90 -2 5 10 147.19 12.50 2 5 -10 142.49 11.60 -2 5 10 141.99 10.90 2 5 -10 142.69 11.50 -1 -5 10 596.24 40.20 1 -5 -10 605.04 40.40 1 5 -10 626.04 41.70 1 5 -10 691.73 41.80 -1 5 10 588.34 43.10 -1 5 10 652.53 42.70 1 5 -10 625.04 41.60 -1 5 10 631.84 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5 -10 217.28 14.20 8 -5 10 71.69 5.70 8 -5 10 67.59 6.10 -8 -5 -10 72.49 5.80 -8 5 -10 99.69 9.50 8 5 10 79.29 9.00 -8 5 -10 71.39 8.30 -9 -5 -10 24.60 3.20 9 -5 10 23.80 3.60 9 -5 10 24.70 3.20 -9 5 -10 21.70 3.40 9 5 10 21.70 4.80 -9 5 -10 18.20 5.00 -10 -5 -10 52.09 4.60 10 -5 10 53.09 5.10 10 -5 10 52.79 4.60 10 5 10 49.70 7.60 -10 5 -10 52.29 5.70 -10 5 -10 50.79 7.10 11 -5 10 170.88 12.40 -11 -5 -10 162.38 12.00 11 -5 10 163.28 12.20 11 5 10 182.48 14.50 -11 5 -10 202.08 13.00 -11 5 -10 189.28 14.90 12 -5 10 24.40 3.90 -12 5 -10 27.80 5.70 12 5 10 34.30 5.90 13 -5 10 20.50 3.70 -13 5 -10 16.60 4.30 13 5 10 26.30 5.00 14 -5 10 422.56 27.30 14 5 10 399.46 28.60 15 -5 10 0.80 2.10 15 5 10 1.20 3.10 16 -5 10 17.90 3.10 16 5 10 14.70 3.60 17 -5 10 34.30 3.40 17 5 10 26.90 4.70 18 -5 10 6.40 1.80 18 5 10 6.90 3.10 17 -6 -10 3.90 2.30 16 -6 -10 122.49 8.30 16 6 -10 92.19 9.40 15 -6 -10 13.00 2.90 15 6 -10 14.00 4.30 14 -6 -10 39.50 4.50 14 6 -10 39.20 6.70 13 -6 -10 106.49 9.30 13 6 -10 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42.80 6 -4 -14 622.34 43.80 6 -4 -14 625.74 42.40 6 4 -14 679.83 43.70 6 4 -14 673.83 43.70 -6 4 14 629.04 44.90 6 4 -14 679.53 43.00 5 -4 -14 15.50 2.40 5 -4 -14 25.80 5.10 -5 -4 14 18.90 3.50 -5 4 14 26.10 5.10 5 4 -14 19.30 4.10 5 4 -14 11.80 2.90 5 4 -14 14.90 3.80 -5 4 14 19.10 3.20 -4 -4 14 70.19 6.50 4 -4 -14 60.69 7.00 4 -4 -14 60.49 5.80 4 -4 -14 59.79 5.00 -4 4 14 55.69 5.40 4 4 -14 61.59 6.80 -4 4 14 59.69 7.40 4 4 -14 65.29 6.00 4 4 -14 64.19 6.70 3 -4 -14 123.09 10.20 -3 -4 14 131.19 10.00 3 -4 -14 116.89 8.30 3 4 -14 122.19 9.90 -3 4 14 103.09 10.90 3 4 -14 114.39 10.00 3 4 -14 92.79 9.40 -3 4 14 123.99 11.20 3 4 -14 126.09 9.20 2 -4 -14 0.70 1.60 2 -4 -14 3.20 1.60 2 -4 -14 4.50 3.50 -2 -4 14 14.20 3.20 -2 4 14 -1.10 5.40 2 4 -14 1.80 3.00 2 4 -14 3.10 3.30 -2 4 14 1.90 2.80 2 4 -14 4.10 3.10 2 4 -14 1.00 2.00 1 -4 -14 26.10 3.10 1 -4 -14 30.80 5.00 -1 -4 14 33.70 5.00 1 -4 -14 28.50 3.60 -1 4 14 29.80 6.00 1 4 -14 28.30 3.80 1 4 -14 28.40 4.50 1 4 -14 22.60 4.20 1 4 -14 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20.70 7 -5 -14 303.07 21.10 7 -5 -14 290.67 21.40 7 5 -14 321.27 22.80 -7 5 14 283.87 23.60 7 5 -14 366.46 22.40 7 5 -14 318.57 22.90 6 -5 -14 214.18 14.70 -6 -5 14 226.28 13.80 6 -5 -14 193.38 14.10 6 5 -14 198.58 15.60 6 5 -14 224.58 16.10 6 5 -14 203.08 15.80 -6 5 14 185.58 16.80 5 -5 -14 139.59 10.20 -5 -5 14 147.89 9.90 5 5 -14 146.79 12.20 5 5 -14 138.69 11.90 5 5 -14 150.68 12.10 -4 -5 14 1.80 1.40 4 -5 -14 1.30 1.80 4 5 -14 2.70 4.30 4 5 -14 4.80 4.90 -4 5 14 4.80 4.80 -4 5 14 -0.10 2.90 4 5 -14 2.80 5.10 3 -5 -14 177.78 11.80 3 -5 -14 152.08 14.10 -3 -5 14 173.28 11.50 3 -5 -14 178.18 12.70 -3 5 14 159.38 14.80 -3 5 14 165.28 13.10 2 -5 -14 374.26 25.30 -2 -5 14 391.46 27.40 -2 -5 14 393.06 25.10 2 5 -14 402.36 27.20 2 5 -14 372.86 26.90 -2 5 14 385.06 26.40 1 -5 -14 8.40 2.10 -1 -5 14 11.20 3.30 1 5 -14 5.50 4.20 -1 5 14 10.50 8.50 1 5 -14 4.10 4.00 1 5 -14 3.40 5.50 -1 5 14 1.90 1.50 0 -5 14 379.86 27.60 0 -5 -14 395.86 25.70 0 5 -14 396.86 27.60 0 5 -14 366.56 27.40 0 5 -14 417.96 29.00 -1 -5 -14 277.37 17.80 1 -5 14 271.07 20.00 1 5 14 247.28 21.80 -1 5 -14 273.27 18.10 -1 5 -14 301.07 23.20 -1 5 -14 227.28 19.70 2 -5 14 112.19 10.30 -2 -5 -14 119.79 8.20 2 -5 14 107.39 7.90 -2 5 -14 109.69 15.30 -2 5 -14 117.29 8.60 2 5 14 95.29 12.60 -2 5 -14 103.99 12.00 3 -5 14 1.40 1.50 -3 -5 -14 -1.30 1.80 3 -5 14 2.20 2.70 3 5 14 -1.60 6.10 -3 5 -14 -2.30 8.80 -3 5 -14 -1.50 2.30 -3 5 -14 1.20 4.90 -4 -5 -14 131.09 8.80 4 -5 14 120.89 11.80 4 -5 14 118.09 8.50 -4 5 -14 131.79 9.40 -4 5 -14 103.99 14.00 4 5 14 122.59 12.80 -4 5 -14 101.19 13.10 5 -5 14 28.90 3.40 -5 -5 -14 26.80 3.70 -5 5 -14 31.30 4.50 -5 5 -14 41.40 7.10 5 5 14 37.30 7.40 6 -5 14 434.56 28.70 -6 -5 -14 460.75 28.80 -6 5 -14 403.26 31.00 6 5 14 429.16 31.00 -6 5 -14 473.85 29.30 7 -5 14 94.59 7.30 -7 -5 -14 105.59 7.40 7 -5 14 96.49 7.20 7 5 14 96.09 11.00 -7 5 -14 98.39 8.20 8 -5 14 37.70 4.20 -8 -5 -14 50.19 4.10 8 -5 14 43.90 4.30 -8 5 -14 40.60 5.10 -8 5 -14 40.30 6.80 8 5 14 31.50 6.30 9 -5 14 194.38 14.90 -9 -5 -14 242.78 15.00 9 -5 14 219.08 14.80 9 5 14 231.38 17.90 -9 5 -14 225.28 20.60 -9 5 -14 227.08 15.70 10 -5 14 20.90 3.00 -10 -5 -14 21.80 2.90 10 -5 14 17.00 3.30 -10 5 -14 14.90 4.50 -10 5 -14 27.80 4.00 10 5 14 29.80 6.10 -11 -5 -14 29.10 3.00 11 -5 14 24.60 4.00 11 -5 14 28.00 3.30 -11 5 -14 21.30 4.40 11 5 14 35.20 6.40 12 -5 14 7.00 2.20 12 5 14 4.90 4.00 -12 5 -14 7.10 2.90 13 -5 14 208.28 13.80 13 5 14 194.18 15.60 14 -5 14 7.20 2.10 14 5 14 8.40 3.90 15 5 14 15.70 3.80 16 -5 14 3.80 1.60 16 5 14 2.70 2.90 15 6 -14 74.79 9.80 14 6 -14 25.20 5.70 13 6 -14 5.80 6.00 12 6 -14 20.00 6.10 11 6 -14 9.60 6.00 10 -6 -14 168.28 12.30 10 6 -14 192.88 15.80 9 -6 -14 7.00 2.10 9 6 -14 7.30 6.50 -8 -6 14 174.48 12.20 8 -6 -14 185.38 12.90 8 6 -14 233.18 21.20 -7 -6 14 12.60 1.70 7 -6 -14 12.50 2.40 7 6 -14 16.40 7.40 -6 -6 14 210.58 13.40 6 -6 -14 206.38 13.90 6 6 -14 199.08 17.80 6 6 -14 191.78 15.80 -5 -6 14 19.60 2.50 5 -6 -14 22.60 2.90 5 6 -14 27.70 8.20 5 6 -14 17.20 6.90 5 6 -14 16.80 5.90 -4 -6 14 17.70 2.20 4 -6 -14 13.20 2.50 4 6 -14 21.20 6.40 4 6 -14 12.30 7.50 -4 6 14 17.80 5.10 -3 6 14 114.29 11.50 3 6 -14 100.19 13.40 3 6 -14 126.59 14.70 3 6 -14 128.59 11.20 2 -6 -14 28.70 4.70 -2 -6 14 26.90 3.80 2 6 -14 18.80 5.40 2 6 -14 11.20 5.40 2 6 -14 26.20 9.30 -2 6 14 14.70 4.10 1 -6 -14 204.98 13.70 -1 -6 14 214.58 13.40 1 6 -14 192.48 15.40 -1 6 14 162.78 16.70 1 6 -14 191.08 19.00 -1 6 14 196.28 14.60 1 6 -14 166.48 15.50 0 -6 -14 47.10 4.70 0 -6 14 50.29 4.50 0 6 14 42.60 6.00 0 6 -14 35.50 10.40 0 6 14 51.29 9.80 0 6 -14 47.10 7.50 -1 -6 -14 84.49 6.90 1 -6 14 76.09 6.50 1 6 14 85.89 8.00 -1 6 -14 76.49 9.20 -1 6 -14 50.09 11.60 -2 -6 -14 3.20 3.50 2 6 14 0.50 3.10 -2 6 -14 -4.30 10.10 2 6 14 -0.60 2.60 2 6 14 -2.80 7.60 -2 6 -14 6.40 4.70 -3 -6 -14 2.00 3.20 3 -6 14 2.80 1.70 3 6 14 1.30 3.80 3 6 14 -0.20 3.90 -3 6 -14 1.50 6.00 3 6 14 -2.40 7.20 -4 -6 -14 4.30 2.00 4 -6 14 1.10 1.50 4 6 14 1.10 3.80 4 6 14 -1.30 3.40 4 6 14 4.00 7.30 -4 6 -14 5.80 6.10 5 -6 14 66.29 5.30 -5 -6 -14 70.29 5.60 5 6 14 73.39 7.60 5 6 14 71.39 7.60 5 6 14 49.60 9.30 -6 -6 -14 320.47 20.90 6 -6 14 294.47 20.80 6 6 14 346.67 24.20 7 -6 14 105.09 7.60 -7 -6 -14 109.89 7.70 7 6 14 93.89 12.40 8 -6 14 77.29 6.00 -8 -6 -14 84.39 6.10 8 6 14 71.99 11.60 9 -6 14 45.70 4.10 -9 -6 -14 44.90 3.80 9 6 14 44.90 7.60 10 -6 14 57.39 4.60 -10 -6 -14 48.40 4.40 10 6 14 50.79 9.00 11 -6 14 93.89 6.60 11 6 14 86.29 9.90 12 -6 14 74.49 5.60 12 6 14 56.79 8.20 13 6 14 54.59 8.00 14 6 14 -0.10 3.60 11 7 -14 2.40 7.40 10 -7 -14 11.10 2.20 10 7 -14 17.10 11.30 9 -7 -14 42.40 3.90 9 7 -14 39.50 9.20 8 -7 -14 134.49 9.80 8 7 -14 161.48 16.30 -7 -7 14 5.50 1.00 7 -7 -14 5.00 1.90 7 7 -14 16.40 9.10 6 -7 -14 8.30 3.30 -6 -7 14 3.20 1.30 6 7 -14 3.30 8.70 5 -7 -14 6.10 1.90 -5 -7 14 7.20 1.30 5 7 -14 9.20 9.50 -4 -7 14 45.40 3.60 4 -7 -14 44.30 4.20 4 7 -14 34.40 10.20 -3 -7 14 31.30 3.00 3 -7 -14 35.90 3.70 3 7 -14 19.60 10.00 -2 -7 14 6.30 1.70 2 -7 -14 4.90 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1.90 3.60 5 2 -22 1.20 2.40 4 -2 -22 30.10 4.60 -4 -2 22 32.60 5.50 4 -2 -22 18.50 4.60 4 -2 -22 32.80 3.70 4 -2 -22 37.50 4.60 4 2 -22 32.90 4.90 4 2 -22 26.70 5.70 -4 2 22 34.00 6.50 4 2 -22 32.90 4.60 3 -2 -22 5.50 4.20 3 -2 -22 1.30 2.70 -3 -2 22 9.40 3.50 3 -2 -22 5.70 2.70 3 -2 -22 6.10 2.10 3 2 -22 9.50 4.40 3 2 -22 3.40 3.00 -3 2 22 5.90 3.80 3 2 -22 5.20 2.40 3 2 -22 3.50 2.70 3 2 -22 7.70 4.50 2 -2 -22 51.39 6.90 2 -2 -22 51.79 4.70 -2 -2 22 50.69 6.70 2 -2 -22 47.10 5.40 2 -2 -22 43.70 5.10 2 2 -22 49.20 6.10 2 2 -22 50.39 7.10 -2 2 22 39.20 7.10 2 2 -22 51.09 4.90 2 2 -22 50.89 5.60 1 -2 -22 6.80 2.80 -1 -2 22 4.60 3.20 1 -2 -22 11.50 4.40 1 -2 -22 10.00 2.30 1 2 -22 7.40 4.10 -1 2 22 4.50 4.00 1 2 -22 9.20 3.00 1 2 -22 9.40 2.50 1 2 -22 2.60 3.60 0 -2 -22 171.18 11.70 0 -2 -22 157.98 11.10 0 -2 22 155.48 13.80 0 -2 -22 156.98 13.10 0 2 -22 164.78 11.30 0 2 -22 161.58 11.80 0 2 -22 162.88 13.40 0 2 -22 136.99 12.50 -1 -2 -22 337.37 21.20 -1 -2 -22 324.77 23.00 -1 -2 -22 332.47 21.90 1 -2 22 302.77 24.00 -1 2 -22 312.07 23.20 -1 2 -22 281.87 22.30 -1 2 -22 335.27 21.80 -1 2 -22 330.97 21.30 2 -2 22 368.16 29.20 -2 -2 -22 424.76 27.00 -2 -2 -22 403.06 26.20 -2 2 -22 428.26 26.30 2 2 22 335.07 26.80 -2 2 -22 415.66 28.30 -2 2 -22 423.06 26.90 -3 -2 -22 405.96 26.60 -3 -2 -22 422.36 27.50 3 2 22 361.66 27.60 -3 2 -22 425.16 27.30 -3 2 -22 426.66 26.70 -3 2 -22 406.76 28.80 -4 -2 -22 112.59 9.50 -4 -2 -22 115.29 8.20 -4 2 -22 119.39 10.80 4 2 22 104.09 10.20 -4 2 -22 106.09 8.20 -4 2 -22 115.89 9.30 -5 -2 -22 52.99 6.50 -5 -2 -22 51.59 4.90 -5 2 -22 48.60 5.90 5 2 22 54.79 7.70 -5 2 -22 55.59 5.60 6 -2 22 51.29 5.10 -6 -2 -22 53.59 6.50 -6 2 -22 64.19 5.70 -6 2 -22 63.79 6.70 6 2 22 49.40 7.80 -7 -2 -22 37.30 5.20 7 -2 22 35.50 4.40 -7 -2 -22 45.10 4.10 7 2 22 43.40 7.30 -7 2 -22 37.40 4.20 -7 2 -22 40.70 5.70 -8 -2 -22 5.50 1.80 -8 -2 -22 2.30 4.10 8 -2 22 5.50 2.90 8 2 22 4.30 4.20 -8 2 -22 4.40 2.00 -8 2 -22 2.60 3.10 -9 -2 -22 10.70 2.00 -9 -2 -22 11.60 3.70 9 -2 22 15.60 3.00 9 2 22 11.40 6.60 -9 2 -22 11.80 2.20 -9 2 -22 19.50 5.90 -10 -2 -22 0.50 2.90 -10 -2 -22 1.10 1.50 10 -2 22 0.60 2.20 -10 2 -22 -3.00 3.10 10 2 22 -0.40 3.80 -10 2 -22 0.10 1.80 11 -2 22 4.40 2.30 -11 -2 -22 3.80 1.70 -11 -2 -22 7.00 2.90 -11 2 -22 2.10 3.40 -11 2 -22 5.50 2.00 -11 2 -22 3.20 3.40 11 2 22 4.60 3.80 12 -2 22 8.40 2.40 -12 -2 -22 4.70 2.50 -12 2 -22 7.20 2.00 -12 2 -22 2.60 3.30 -12 2 -22 3.70 3.40 12 2 22 4.20 3.60 -13 -2 -22 4.70 1.40 13 -2 22 3.30 2.30 -13 2 -22 5.00 3.20 13 2 22 8.00 3.40 -13 2 -22 2.50 2.80 -14 -2 -22 1.80 3.90 14 -2 22 0.60 1.80 14 2 22 2.10 3.10 -14 2 -22 0.90 2.50 15 -2 22 47.90 4.10 -15 -2 -22 36.80 5.60 -15 2 -22 45.90 5.00 15 2 22 50.39 4.80 15 -3 -22 4.10 1.90 15 -3 -22 4.40 1.90 15 3 -22 2.30 2.60 14 -3 -22 1.30 2.00 14 -3 -22 0.80 2.00 14 3 -22 0.80 2.60 13 -3 -22 23.40 3.60 13 -3 -22 17.90 3.20 13 3 -22 15.00 3.20 12 -3 -22 74.49 6.30 12 -3 -22 75.39 6.20 12 3 -22 72.69 6.80 11 -3 -22 17.80 3.10 11 -3 -22 14.90 2.90 11 3 -22 14.20 3.30 10 -3 -22 177.58 12.60 10 -3 -22 176.48 12.70 10 3 -22 178.18 12.90 9 -3 -22 -1.10 2.30 9 -3 -22 0.00 2.50 9 3 -22 -0.10 3.40 9 3 -22 2.20 2.80 8 -3 -22 116.19 10.00 8 3 -22 129.59 9.60 8 3 -22 130.99 11.10 7 -3 -22 14.20 2.60 7 -3 -22 14.10 4.00 -7 -3 22 16.40 4.50 7 -3 -22 11.80 2.90 7 3 -22 23.40 4.00 7 3 -22 13.80 3.20 6 -3 -22 21.30 3.50 6 -3 -22 20.40 4.10 6 -3 -22 24.40 3.10 6 -3 -22 13.70 4.50 -6 -3 22 23.50 4.10 -6 3 22 21.70 5.80 6 3 -22 17.60 5.80 6 3 -22 21.90 4.80 6 3 -22 19.70 6.50 6 3 -22 17.60 3.90 5 -3 -22 186.48 16.30 5 -3 -22 179.48 13.80 5 -3 -22 211.38 14.00 5 -3 -22 209.88 13.60 -5 -3 22 188.78 17.40 5 3 -22 198.18 14.40 -5 3 22 185.98 16.60 5 3 -22 186.68 15.90 5 3 -22 213.78 16.30 5 3 -22 198.18 13.90 4 -3 -22 133.19 10.80 4 -3 -22 161.88 11.10 4 -3 -22 160.68 10.70 -4 -3 22 153.38 15.00 4 3 -22 142.29 11.60 -4 3 22 154.58 16.70 4 3 -22 151.08 11.10 4 3 -22 109.29 13.90 4 3 -22 188.28 15.40 -3 -3 22 146.09 12.00 3 -3 -22 130.99 10.00 3 -3 -22 149.29 13.10 3 -3 -22 146.49 10.20 3 3 -22 106.59 14.80 3 3 -22 153.38 10.50 3 3 -22 120.29 11.10 3 3 -22 128.09 12.30 2 -3 -22 99.39 8.00 2 -3 -22 74.29 6.90 2 -3 -22 79.69 9.70 -2 -3 22 74.09 8.20 2 3 -22 66.89 8.90 2 3 -22 68.39 8.60 2 3 -22 79.19 7.10 2 3 -22 80.99 7.20 -1 -3 22 1.90 2.90 1 -3 -22 2.40 2.70 1 -3 -22 -0.70 4.40 1 3 -22 -0.10 4.00 1 3 -22 -0.90 3.70 1 3 -22 0.10 4.90 1 3 -22 -1.00 2.80 1 3 -22 1.80 4.80 0 -3 -22 49.70 7.40 0 -3 22 24.10 5.10 0 -3 -22 31.10 4.80 0 -3 -22 31.10 4.90 0 3 -22 30.10 5.00 0 3 -22 21.10 6.40 0 3 -22 51.49 7.30 0 3 -22 36.40 5.70 -1 -3 -22 198.08 14.20 1 -3 22 196.28 17.10 -1 3 -22 210.78 16.40 -1 3 -22 211.68 14.30 -1 3 -22 174.58 16.00 -2 -3 -22 10.70 3.30 2 -3 22 3.10 3.90 -2 -3 -22 16.20 3.80 -2 3 -22 1.80 5.90 2 3 22 12.00 3.90 -2 3 -22 9.90 2.80 -2 3 -22 11.10 3.30 -3 -3 -22 35.10 5.30 -3 -3 -22 36.80 4.20 3 3 22 33.10 6.80 -3 3 -22 44.50 4.60 -3 3 -22 43.00 7.80 -3 3 -22 39.40 5.30 -4 -3 -22 5.60 2.00 -4 -3 -22 1.50 2.60 -4 3 -22 2.40 2.20 4 3 22 4.90 4.70 -4 3 -22 3.10 2.90 -4 3 -22 1.20 4.20 -5 -3 -22 36.40 3.80 -5 -3 -22 35.30 6.40 5 3 22 25.10 5.80 -5 3 -22 36.10 4.80 -5 3 -22 33.60 4.20 -6 -3 -22 59.79 7.30 -6 -3 -22 82.69 5.90 -6 3 -22 80.19 7.20 -6 3 -22 78.59 6.20 6 3 22 64.39 9.60 -7 -3 -22 2.40 1.80 -7 -3 -22 1.40 1.70 7 3 22 1.60 7.30 -7 3 -22 0.90 2.60 -7 3 -22 1.50 4.00 -7 3 -22 1.90 2.00 -8 -3 -22 29.10 3.20 8 3 22 19.80 5.20 -8 3 -22 26.60 3.40 -8 3 -22 20.90 3.70 -9 -3 -22 20.90 2.70 9 -3 22 12.00 2.10 9 3 22 18.70 5.00 -9 3 -22 13.20 3.20 -9 3 -22 21.40 2.70 -9 3 -22 18.60 3.60 -10 -3 -22 1.10 1.40 10 -3 22 0.70 1.70 10 -3 22 0.60 2.30 -10 3 -22 0.80 2.90 -10 3 -22 1.70 1.70 10 3 22 1.40 4.10 -10 3 -22 1.90 3.10 -11 -3 -22 122.49 7.70 11 -3 22 91.49 7.60 11 3 22 98.89 9.30 -11 3 -22 100.99 8.40 12 -3 22 26.30 3.10 -12 -3 -22 29.10 2.70 12 3 22 33.20 5.50 -12 3 -22 33.80 4.60 -13 -3 -22 14.00 3.90 13 -3 22 22.60 2.80 13 3 22 26.90 4.60 -13 3 -22 18.90 3.50 -14 -3 -22 -1.70 2.90 -14 3 -22 1.40 2.20 14 3 22 -0.30 2.60 13 -4 -22 17.50 2.70 13 -4 -22 14.90 2.50 13 4 -22 23.50 4.20 12 -4 -22 2.00 1.80 12 -4 -22 2.70 2.00 12 4 -22 2.50 3.60 11 -4 -22 6.40 2.30 11 -4 -22 7.40 2.40 11 4 -22 7.40 3.80 10 -4 -22 -0.40 1.90 10 -4 -22 2.60 2.80 10 4 -22 0.70 3.70 -9 -4 22 39.80 2.70 9 -4 -22 26.30 4.10 9 -4 -22 37.70 4.20 9 4 -22 36.10 5.90 -8 -4 22 114.99 7.60 8 -4 -22 112.99 8.30 8 -4 -22 103.89 8.50 8 4 -22 123.79 10.00 7 -4 -22 2.10 2.40 7 -4 -22 3.20 2.30 7 -4 -22 3.00 2.30 7 4 -22 3.80 4.00 6 -4 -22 14.70 2.80 6 -4 -22 16.20 2.60 6 4 -22 23.00 5.10 5 -4 -22 5.00 2.50 5 -4 -22 12.10 2.40 5 4 -22 7.00 5.30 4 -4 -22 9.10 2.30 4 -4 -22 7.70 2.70 4 4 -22 7.40 2.80 4 4 -22 11.20 6.20 3 -4 -22 0.90 1.90 3 -4 -22 -0.70 2.40 3 4 -22 1.30 2.50 2 -4 -22 47.90 4.40 2 -4 -22 35.40 5.40 2 4 -22 39.80 11.00 2 4 -22 48.80 5.10 2 4 -22 47.10 5.40 1 -4 -22 -0.80 2.30 1 -4 -22 1.90 1.90 1 4 -22 0.30 7.30 1 4 -22 -2.10 2.20 1 4 -22 2.40 2.80 0 -4 -22 24.80 3.10 0 4 -22 11.60 7.40 0 4 -22 21.60 4.50 0 4 -22 19.80 3.10 -1 -4 -22 27.80 3.50 -1 -4 -22 24.20 3.90 -1 4 -22 30.10 4.20 -1 4 -22 18.80 3.60 -2 -4 -22 8.10 2.10 -2 -4 -22 2.90 1.90 -2 4 -22 2.80 2.30 -2 4 -22 1.80 2.60 2 4 22 -0.60 1.50 -3 -4 -22 7.70 2.10 -3 4 -22 6.10 2.40 -3 4 -22 2.80 2.60 3 4 22 9.10 4.20 -4 -4 -22 24.80 2.80 4 4 22 17.40 4.90 -4 4 -22 13.60 3.20 -4 4 -22 18.10 2.80 -5 -4 -22 0.60 1.70 -5 4 -22 1.90 2.90 5 4 22 -1.00 4.70 -5 4 -22 1.20 2.10 -6 -4 -22 68.59 5.30 6 4 22 61.09 8.40 -6 4 -22 71.19 6.70 7 -4 22 11.70 2.00 -7 -4 -22 7.90 1.80 7 4 22 9.20 4.70 -7 4 -22 9.70 2.70 -8 -4 -22 1.30 1.40 8 -4 22 1.80 1.50 8 4 22 -0.60 4.50 -8 4 -22 1.10 2.60 9 -4 22 26.20 2.80 -9 -4 -22 17.90 2.50 -9 4 -22 24.90 3.80 9 4 22 22.60 5.00 10 -4 22 -0.90 1.30 -10 -4 -22 0.30 1.30 10 4 22 0.50 3.90 -10 4 -22 -0.20 2.50 -11 -4 -22 23.30 2.40 -11 4 -22 27.20 3.80 11 4 22 29.40 5.80 -12 -4 -22 6.90 2.80 -12 4 -22 5.60 2.10 12 4 22 5.80 3.40 10 -5 -22 20.60 3.10 10 5 -22 22.70 5.30 9 -5 -22 60.19 5.00 9 5 -22 78.89 11.80 8 -5 -22 9.40 1.70 8 -5 -22 12.20 1.90 8 5 -22 8.10 5.40 -7 -5 22 7.80 1.10 7 -5 -22 4.20 1.70 7 -5 -22 9.80 2.00 7 5 -22 8.00 5.40 6 -5 -22 1.60 1.90 6 -5 -22 3.30 1.80 -6 -5 22 6.30 1.30 6 5 -22 1.50 5.50 -5 -5 22 193.58 11.90 5 -5 -22 181.98 12.60 5 -5 -22 174.48 12.10 5 5 -22 161.58 14.60 4 -5 -22 88.69 6.50 4 -5 -22 64.99 5.90 -4 -5 22 72.29 5.20 4 5 -22 60.69 9.90 3 -5 -22 23.60 3.30 3 -5 -22 22.50 3.40 -3 -5 22 24.40 2.60 3 5 -22 13.80 6.60 -2 -5 22 2.90 1.40 2 -5 -22 4.30 1.90 2 5 -22 6.40 6.60 -1 -5 22 0.40 1.30 1 -5 -22 2.70 1.80 1 5 -22 1.80 7.10 1 -5 22 2.80 1.40 -1 -5 -22 5.10 1.90 -2 -5 -22 82.79 6.50 2 -5 22 84.59 6.10 -2 5 -22 86.39 7.50 -3 -5 -22 2.40 1.70 3 -5 22 2.80 1.50 -3 5 -22 5.70 2.40 4 -5 22 103.49 7.30 -4 -5 -22 89.69 7.20 -4 5 -22 108.99 8.60 5 -5 22 8.30 1.60 -5 -5 -22 8.30 1.80 5 5 22 5.00 4.00 -5 5 -22 3.00 2.30 -6 -5 -22 109.79 7.10 6 -5 22 101.89 6.80 6 5 22 79.59 8.30 -6 5 -22 89.09 7.30 -7 -5 -22 0.50 1.30 7 -5 22 0.30 1.10 -7 5 -22 -0.90 1.80 7 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0 -29 -0.20 2.20 4 0 -29 0.60 1.70 4 0 -29 -1.30 2.20 3 0 -29 -1.50 2.40 3 0 -29 -0.50 1.60 2 0 -29 -0.80 1.80 2 0 -29 0.10 2.70 1 0 -29 0.10 1.60 1 0 -29 -0.10 2.60 0 0 -29 0.70 1.50 0 0 -29 1.40 2.50 -1 0 -29 0.10 2.60 -1 0 -29 -0.40 1.60 -2 0 -29 0.80 1.50 -2 0 -29 0.80 2.40 -3 0 -29 -1.00 1.40 -3 0 -29 -0.50 2.60 -4 0 -29 -0.50 1.30 -4 0 -29 0.60 2.00 -5 0 -29 0.30 1.30 -5 0 -29 0.70 2.00 -6 0 -29 0.70 2.10 -6 0 -29 -0.40 1.20 7 -1 -29 -0.20 1.80 7 1 -29 -0.50 2.10 6 -1 -29 1.70 2.10 6 1 -29 -0.20 1.80 5 -1 -29 33.60 3.90 5 1 -29 34.10 3.80 4 -1 -29 50.79 5.20 4 -1 -29 49.80 4.40 4 1 -29 58.99 5.20 3 -1 -29 6.80 1.90 3 -1 -29 8.60 3.30 3 1 -29 11.60 2.10 3 1 -29 6.20 2.30 2 -1 -29 2.20 1.70 2 -1 -29 0.70 3.20 2 1 -29 2.90 1.90 2 1 -29 3.20 2.60 1 -1 -29 50.59 4.30 1 1 -29 56.09 5.00 0 -1 -29 47.40 4.00 0 1 -29 46.20 4.00 -1 -1 -29 0.50 2.60 -1 -1 -29 0.30 1.50 -1 1 -29 -0.70 2.50 -1 1 -29 -0.60 1.40 -2 -1 -29 8.30 1.60 -2 -1 -29 9.90 2.90 -2 1 -29 10.60 3.00 -2 1 -29 9.50 1.80 -3 -1 -29 5.90 2.20 -3 -1 -29 10.80 1.90 -3 1 -29 10.80 2.70 -3 1 -29 10.20 1.90 -4 -1 -29 2.90 1.40 -4 -1 -29 2.30 2.00 -4 1 -29 3.00 2.40 -4 1 -29 5.10 1.60 -5 -1 -29 6.90 2.20 -5 -1 -29 8.60 1.60 -5 1 -29 6.10 1.50 -5 1 -29 9.40 2.60 5 -2 -29 1.20 1.70 5 2 -29 0.90 1.80 4 -2 -29 42.10 4.30 4 -2 -29 44.70 3.80 4 2 -29 52.39 4.70 3 -2 -29 1.50 2.10 3 -2 -29 4.50 1.50 3 2 -29 1.10 1.70 2 -2 -29 0.20 1.50 2 -2 -29 1.30 2.10 2 2 -29 0.90 1.50 2 2 -29 -0.90 1.90 1 -2 -29 39.40 3.40 1 -2 -29 36.40 4.00 1 2 -29 39.90 4.10 1 2 -29 41.20 3.60 0 -2 -29 0.40 1.20 0 -2 -29 1.90 2.00 0 2 -29 0.20 1.70 0 2 -29 2.20 1.70 -1 -2 -29 2.70 1.50 -1 -2 -29 3.00 2.10 -1 2 -29 2.50 2.10 -1 2 -29 -0.10 1.70 -2 -2 -29 14.70 2.50 -2 -2 -29 9.20 1.60 -2 2 -29 7.30 2.10 -3 -2 -29 135.89 8.60 -3 -2 -29 109.89 9.20 -3 2 -29 129.09 8.70 -3 2 -29 125.69 9.00 -4 -2 -29 2.60 2.60 -4 -2 -29 3.80 1.40 -4 2 -29 3.40 1.50 -4 2 -29 1.10 2.10 4 0 -30 72.09 5.80 3 0 -30 1.70 1.90 3 0 -30 5.00 1.90 2 0 -30 2.00 1.30 2 0 -30 4.10 2.20 1 0 -30 76.79 6.20 1 0 -30 76.09 5.60 0 0 -30 21.20 2.90 0 0 -30 24.90 3.20 -1 0 -30 -0.60 1.60 -1 0 -30 0.00 1.90 -2 0 -30 46.10 4.00 2 -1 -30 0.60 1.20 2 -1 -30 1.00 2.10 2 1 -30 0.90 1.40 2 1 -30 1.50 1.70 1 -1 -30 36.20 3.30 1 -1 -30 41.60 4.30 1 1 -30 39.70 3.50 1 1 -30 35.40 4.00 0 -1 -30 -0.50 1.80 0 -1 -30 0.90 1.50 0 1 -30 0.40 1.30 0 1 -30 2.20 2.10 -1 -1 -30 0.10 1.70 -1 -1 -30 0.10 1.50 -1 1 -30 0.20 2.00 -1 1 -30 0.00 1.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 81478 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 1.08611(4) 0.56789(11) 0.46438(3) 0.0344(3) Uani 1 1 d . . . . . F1 F 0.27918(15) -0.0431(4) 0.49386(18) 0.0934(12) Uani 1 1 d . . . . . S002 S 0.63812(5) 0.34402(12) 0.45914(4) 0.0429(3) Uani 1 1 d . . . . . F2 F 0.20672(13) 0.1954(4) 0.44888(14) 0.0747(9) Uani 1 1 d . . . . . S003 S 0.78959(5) 0.67528(13) 0.42304(4) 0.0458(3) Uani 1 1 d . . . . . N3 N 0.2701(3) 0.7540(8) 0.3828(3) 0.114(2) Uani 1 1 d . . . . . N4 N 0.4623(2) 0.9165(7) 0.3668(2) 0.0863(15) Uani 1 1 d . . . . . F005 F 0.96287(17) 0.6839(4) 0.22954(9) 0.0734(9) Uani 1 1 d . . . . . O5 O 0.51938(17) 0.2061(5) 0.47078(18) 0.0750(10) Uani 1 1 d . . . . . O6 O 0.89080(15) 0.3393(3) 0.36965(10) 0.0466(7) Uani 1 1 d . . . . . C00A C 0.94593(17) 0.5519(4) 0.44391(13) 0.0311(7) Uani 1 1 d . . . . . C8 C 0.91889(19) 0.4797(5) 0.35000(14) 0.0392(8) Uani 1 1 d . . . . . O7 O 0.99854(14) 0.8493(3) 0.40789(9) 0.0394(6) Uani 1 1 d . . . . . C00B C 1.00413(17) 0.5328(4) 0.47511(13) 0.0309(7) Uani 1 1 d . . . . . C00C C 0.94550(17) 0.5952(4) 0.38741(13) 0.0333(7) Uani 1 1 d . . . . . C00E C 0.82382(18) 0.5058(5) 0.45840(14) 0.0366(8) Uani 1 1 d . . . . . C00F C 0.97581(18) 0.7434(4) 0.36944(13) 0.0350(7) Uani 1 1 d . . . . . C00G C 0.89291(17) 0.5048(4) 0.47276(13) 0.0334(7) Uani 1 1 d . . . . . C00H C 0.77786(18) 0.3881(5) 0.47254(14) 0.0386(8) Uani 1 1 d . . . . . H00H H 0.787584 0.288244 0.492189 0.046 Uiso 1 1 calc R . . . . C00I C 0.5346(2) 0.5502(6) 0.41792(16) 0.0487(10) Uani 1 1 d . . . . . H00I H 0.525901 0.655623 0.400928 0.058 Uiso 1 1 calc R . . . . C00J C 0.71441(19) 0.4337(5) 0.45432(14) 0.0394(8) Uani 1 1 d . . . . . C00K C 0.9808(2) 0.7766(5) 0.31563(14) 0.0452(9) Uani 1 1 d . . . . . H00K H 1.000859 0.877449 0.303245 0.054 Uiso 1 1 calc R . . . . C00L C 0.4785(2) 0.4594(6) 0.42830(16) 0.0477(9) Uani 1 1 d . . . . . C00M C 0.4114(2) 0.5164(6) 0.41650(16) 0.0489(10) Uani 1 1 d . . . . . C00N C 0.7120(2) 0.5883(5) 0.42764(15) 0.0430(9) Uani 1 1 d . . . . . C00O C 0.9554(2) 0.6568(6) 0.28161(15) 0.0507(10) Uani 1 1 d . . . . . C00P C 1.0358(2) 0.9995(5) 0.39430(15) 0.0466(9) Uani 1 1 d . . . . . H00P H 1.012873 1.060683 0.364749 0.056 Uiso 1 1 calc R . . . . C00Q C 0.60198(19) 0.5202(6) 0.42713(15) 0.0458(9) Uani 1 1 d . . . . . C00R C 0.6492(2) 0.6420(6) 0.41261(16) 0.0490(10) Uani 1 1 d . . . . . C00S C 0.9241(2) 0.5114(5) 0.29634(15) 0.0483(10) Uani 1 1 d . . . . . H00S H 0.906549 0.434532 0.270897 0.058 Uiso 1 1 calc R . . . . C00T C 0.2990(2) 0.3618(6) 0.43045(19) 0.0560(11) Uani 1 1 d . . . . . H00T H 0.272212 0.448119 0.415145 0.067 Uiso 1 1 calc R . . . . C00U C 0.3670(2) 0.3780(6) 0.43318(17) 0.0495(10) Uani 1 1 d . . . . . C00V C 0.2723(2) 0.2172(6) 0.4506(2) 0.0603(12) Uani 1 1 d . . . . . C00W C 0.4743(2) 0.2930(6) 0.45370(19) 0.0537(10) Uani 1 1 d . . . . . C00Y C 0.3904(2) 0.6674(6) 0.39537(19) 0.0576(11) Uani 1 1 d . . . . . C00Z C 1.0362(3) 1.1084(6) 0.4424(2) 0.0686(14) Uani 1 1 d . . . . . H00A H 1.061221 1.212372 0.435896 0.103 Uiso 1 1 calc GR . . . . H00B H 1.056630 1.046138 0.471827 0.103 Uiso 1 1 calc GR . . . . H00C H 0.991095 1.138229 0.450894 0.103 Uiso 1 1 calc GR . . . . C010 C 0.4041(2) 0.2473(6) 0.45521(19) 0.0534(11) Uani 1 1 d . . . . . C011 C 0.8550(2) 0.2239(5) 0.33519(17) 0.0523(10) Uani 1 1 d . . . . . H011 H 0.882181 0.194753 0.304294 0.063 Uiso 1 1 calc R . . . . C012 C 1.1035(2) 0.9519(7) 0.3782(2) 0.0640(13) Uani 1 1 d . . . . . H01A H 1.100697 0.869346 0.349432 0.096 Uiso 1 1 calc GR . . . . H01B H 1.127454 0.901415 0.408224 0.096 Uiso 1 1 calc GR . . . . H01C H 1.126658 1.053626 0.366526 0.096 Uiso 1 1 calc GR . . . . C013 C 0.3772(2) 0.1007(6) 0.4760(2) 0.0654(13) Uani 1 1 d . . . . . H013 H 0.403661 0.012497 0.490739 0.079 Uiso 1 1 calc R . . . . C014 C 0.3105(2) 0.0913(6) 0.4741(3) 0.0683(14) Uani 1 1 d . . . . . C015 C 0.4328(2) 0.8041(7) 0.3800(2) 0.0634(12) Uani 1 1 d . . . . . C016 C 0.8443(3) 0.0678(6) 0.3679(2) 0.0639(13) Uani 1 1 d . . . . . H01D H 0.825718 -0.022770 0.345710 0.096 Uiso 1 1 calc GR . . . . H01E H 0.813840 0.094372 0.395962 0.096 Uiso 1 1 calc GR . . . . H01F H 0.886206 0.030005 0.383496 0.096 Uiso 1 1 calc GR . . . . C017 C 0.6353(3) 0.8091(7) 0.3850(2) 0.0675(14) Uani 1 1 d . U . . . H01G H 0.594346 0.857883 0.398696 0.081 Uiso 1 1 calc R . . . . H01H H 0.671334 0.889435 0.393575 0.081 Uiso 1 1 calc R . . . . C018 C 0.7910(3) 0.3048(7) 0.3166(2) 0.0732(15) Uani 1 1 d . . . . . H01I H 0.800018 0.414519 0.300055 0.110 Uiso 1 1 calc GR . . . . H01J H 0.762730 0.322205 0.346674 0.110 Uiso 1 1 calc GR . . . . H01K H 0.768860 0.229864 0.291012 0.110 Uiso 1 1 calc GR . . . . C01A C 0.3232(3) 0.7119(8) 0.3890(3) 0.0766(15) Uani 1 1 d . . . . . C01B C 0.6284(4) 0.7930(10) 0.3265(3) 0.096(2) Uani 1 1 d . U . . . H01L H 0.589588 0.722439 0.317192 0.115 Uiso 0.5 1 d R . P A 1 H01M H 0.667748 0.737569 0.312372 0.115 Uiso 0.5 1 d R . P A 1 H01N H 0.588888 0.722909 0.319042 0.115 Uiso 0.5 1 d R . P B 2 H01O H 0.619228 0.907509 0.312002 0.115 Uiso 0.5 1 d R . P B 2 C1A C 0.6198(8) 0.974(2) 0.3030(6) 0.106(5) Uani 0.5 1 d D U P C 1 H1AA H 0.577105 1.022018 0.313105 0.127 Uiso 0.5 1 calc R . P C 1 H1AB H 0.655033 1.049565 0.316839 0.127 Uiso 0.5 1 calc R . P C 1 C1B C 0.6816(6) 0.733(2) 0.2971(4) 0.080(3) Uani 0.5 1 d D U P C 2 H1BA H 0.692511 0.616451 0.308984 0.096 Uiso 0.5 1 calc R . P C 2 H1BB H 0.720238 0.805615 0.305162 0.096 Uiso 0.5 1 calc R . P C 2 C6B C 0.8721(8) 1.0025(17) 0.1916(5) 0.098(4) Uani 0.5 1 d D U P C 2 H6BA H 0.904287 1.012252 0.163881 0.147 Uiso 0.5 1 calc GR . P C 2 H6BB H 0.894935 0.989612 0.225705 0.147 Uiso 0.5 1 calc GR . P C 2 H6BC H 0.844852 1.105072 0.192014 0.147 Uiso 0.5 1 calc GR . P C 2 C5B C 0.8313(8) 0.857(2) 0.1818(6) 0.127(6) Uani 0.5 1 d D U P C 2 H5BA H 0.854620 0.752481 0.193233 0.152 Uiso 0.5 1 calc R . P C 2 H5BB H 0.821061 0.847358 0.143674 0.152 Uiso 0.5 1 calc R . P C 2 C4B C 0.7716(8) 0.875(2) 0.2102(6) 0.118(5) Uani 0.5 1 d D U P C 2 H4BA H 0.744113 0.965880 0.194317 0.141 Uiso 0.5 1 calc R . P C 2 H4BB H 0.781707 0.905168 0.247224 0.141 Uiso 0.5 1 calc R . P C 2 C3B C 0.7337(8) 0.700(2) 0.2075(5) 0.114(5) Uani 0.5 1 d D U P C 2 H3BA H 0.724880 0.666136 0.170522 0.137 Uiso 0.5 1 calc R . P C 2 H3BB H 0.759689 0.609269 0.225167 0.137 Uiso 0.5 1 calc R . P C 2 C2B C 0.6699(7) 0.730(2) 0.2356(5) 0.105(4) Uani 0.5 1 d D U P C 2 H2BA H 0.638455 0.638280 0.226230 0.126 Uiso 0.5 1 calc R . P C 2 H2BB H 0.650633 0.839241 0.223935 0.126 Uiso 0.5 1 calc R . P C 2 C4 C 0.6230(9) 0.963(2) 0.2438(6) 0.125(6) Uani 0.5 1 d D U P C 1 H4A H 0.667946 0.929007 0.234342 0.150 Uiso 0.5 1 calc R . P C 1 H4B H 0.614545 1.076845 0.228733 0.150 Uiso 0.5 1 calc R . P C 1 C5 C 0.5744(9) 0.837(3) 0.2186(10) 0.179(10) Uani 0.5 1 d D U P C 1 H5A H 0.580732 0.726827 0.236775 0.215 Uiso 0.5 1 calc R . P C 1 H5B H 0.587665 0.819993 0.181798 0.215 Uiso 0.5 1 calc R . P C 1 C1 C 0.5004(7) 0.8741(19) 0.2171(6) 0.097(4) Uani 0.5 1 d D U P C 1 H1A H 0.486130 0.917669 0.251437 0.116 Uiso 0.5 1 calc R . P C 1 H1B H 0.489179 0.958912 0.189581 0.116 Uiso 0.5 1 calc R . P C 1 C2 C 0.4695(9) 0.709(2) 0.2050(6) 0.112(5) Uani 0.5 1 d D U P C 1 H2A H 0.479378 0.620422 0.231577 0.135 Uiso 0.5 1 calc R . P C 1 H2B H 0.478219 0.667299 0.169179 0.135 Uiso 0.5 1 calc R . P C 1 C0AA C 0.4035(12) 0.787(3) 0.2100(11) 0.196(11) Uani 0.5 1 d D U P C 1 H0AA H 0.377026 0.763733 0.178190 0.294 Uiso 0.5 1 calc GR . P C 1 H0AB H 0.408092 0.910097 0.214669 0.294 Uiso 0.5 1 calc GR . P C 1 H0AC H 0.381946 0.738412 0.240531 0.294 Uiso 0.5 1 calc GR . P C 1 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 0.0370(5) 0.0323(5) 0.0343(4) 0.0053(3) 0.0056(3) -0.0067(3) F1 0.0554(18) 0.0454(16) 0.180(4) 0.0103(19) 0.014(2) -0.0190(13) S002 0.0383(5) 0.0384(5) 0.0519(5) 0.0036(4) 0.0014(4) -0.0101(4) F2 0.0403(14) 0.0700(19) 0.114(2) -0.0171(17) 0.0041(14) -0.0131(13) S003 0.0401(5) 0.0445(6) 0.0528(6) 0.0193(4) -0.0003(4) -0.0093(4) N3 0.056(3) 0.087(4) 0.197(7) 0.024(4) -0.007(3) 0.012(3) N4 0.061(3) 0.075(3) 0.123(4) 0.031(3) 0.012(3) 0.003(3) F005 0.122(3) 0.0673(18) 0.0311(12) 0.0005(11) 0.0101(13) -0.0273(17) O5 0.0447(18) 0.054(2) 0.126(3) 0.020(2) -0.0019(18) -0.0118(16) O6 0.0644(18) 0.0325(14) 0.0429(14) -0.0023(11) 0.0018(12) -0.0172(12) C00A 0.0367(18) 0.0210(15) 0.0358(17) 0.0002(12) 0.0043(13) -0.0049(13) C8 0.047(2) 0.0326(19) 0.0380(18) -0.0024(14) 0.0035(15) -0.0067(16) O7 0.0554(16) 0.0275(12) 0.0354(12) 0.0027(9) 0.0027(11) -0.0117(11) C00B 0.0372(18) 0.0226(15) 0.0333(16) 0.0000(12) 0.0053(13) -0.0077(13) C00C 0.0384(18) 0.0300(17) 0.0317(16) 0.0002(13) 0.0028(13) -0.0038(14) C00E 0.0383(19) 0.0337(19) 0.0379(17) 0.0035(14) 0.0031(14) -0.0060(15) C00F 0.043(2) 0.0278(17) 0.0339(16) 0.0004(13) 0.0036(14) -0.0043(15) C00G 0.0391(19) 0.0265(17) 0.0348(16) 0.0022(13) 0.0044(13) -0.0078(14) C00H 0.0353(18) 0.0352(19) 0.0453(19) 0.0064(15) 0.0035(14) -0.0088(15) C00I 0.046(2) 0.052(2) 0.047(2) 0.0062(18) -0.0038(17) -0.0066(19) C00J 0.040(2) 0.037(2) 0.0406(18) 0.0047(15) 0.0056(15) -0.0086(16) C00K 0.063(3) 0.037(2) 0.0369(18) 0.0048(15) 0.0088(16) -0.0099(18) C00L 0.041(2) 0.053(2) 0.049(2) -0.0055(18) -0.0015(16) -0.0068(18) C00M 0.042(2) 0.056(3) 0.050(2) -0.0086(19) 0.0034(16) -0.0075(19) C00N 0.043(2) 0.043(2) 0.0437(19) 0.0082(16) 0.0020(15) -0.0101(17) C00O 0.072(3) 0.049(2) 0.0312(18) -0.0015(16) 0.0078(17) -0.006(2) C00P 0.064(3) 0.0294(19) 0.047(2) 0.0030(15) 0.0041(18) -0.0161(18) C00Q 0.040(2) 0.052(2) 0.045(2) 0.0078(17) -0.0009(15) -0.0097(18) C00R 0.043(2) 0.052(2) 0.051(2) 0.0165(18) -0.0017(17) -0.0077(18) C00S 0.069(3) 0.041(2) 0.0342(18) -0.0055(16) 0.0010(17) -0.009(2) C00T 0.044(2) 0.057(3) 0.067(3) -0.014(2) 0.0010(19) -0.007(2) C00U 0.044(2) 0.050(2) 0.055(2) -0.0129(19) 0.0029(17) -0.0072(19) C00V 0.039(2) 0.055(3) 0.087(3) -0.024(2) 0.008(2) -0.009(2) C00W 0.044(2) 0.043(2) 0.074(3) -0.008(2) -0.003(2) -0.0069(19) C00Y 0.046(2) 0.063(3) 0.063(3) 0.000(2) 0.0006(19) -0.002(2) C00Z 0.103(4) 0.036(2) 0.067(3) -0.012(2) 0.013(3) -0.028(3) C010 0.042(2) 0.043(2) 0.076(3) -0.015(2) 0.0070(19) -0.0073(18) C011 0.063(3) 0.037(2) 0.057(2) -0.0101(18) -0.0026(19) -0.015(2) C012 0.064(3) 0.058(3) 0.070(3) 0.000(2) 0.008(2) -0.024(2) C013 0.051(3) 0.036(2) 0.110(4) -0.008(2) 0.004(2) -0.010(2) C014 0.050(3) 0.040(2) 0.115(4) -0.013(3) 0.010(3) -0.014(2) C015 0.049(3) 0.061(3) 0.080(3) 0.012(2) 0.007(2) 0.005(2) C016 0.080(3) 0.038(2) 0.073(3) -0.007(2) 0.000(2) -0.019(2) C017 0.056(3) 0.066(3) 0.080(3) 0.037(3) -0.008(2) -0.010(2) C018 0.074(4) 0.064(3) 0.080(3) 0.002(3) -0.017(3) -0.020(3) C01A 0.052(3) 0.067(3) 0.110(4) 0.010(3) 0.001(3) 0.001(3) C01B 0.096(4) 0.113(5) 0.080(4) 0.044(4) -0.002(3) -0.004(4) C1A 0.106(8) 0.099(8) 0.112(8) 0.034(7) -0.008(7) -0.003(7) C1B 0.062(5) 0.118(8) 0.060(5) 0.002(5) -0.005(4) -0.005(6) C6B 0.145(11) 0.073(8) 0.074(7) 0.003(6) -0.013(7) 0.016(8) C5B 0.140(9) 0.134(9) 0.104(8) 0.007(7) -0.040(7) 0.017(8) C4B 0.146(9) 0.117(9) 0.089(7) 0.003(7) -0.014(7) -0.006(8) C3B 0.133(9) 0.141(9) 0.069(6) 0.007(7) 0.004(6) 0.002(8) C2B 0.099(8) 0.119(8) 0.095(7) -0.008(7) -0.012(6) -0.013(7) C4 0.126(9) 0.128(9) 0.121(9) 0.030(8) 0.009(7) -0.005(8) C5 0.188(13) 0.185(13) 0.164(12) 0.003(9) 0.013(9) 0.002(9) C1 0.088(7) 0.100(8) 0.102(7) 0.013(6) 0.012(6) 0.032(6) C2 0.122(9) 0.135(9) 0.081(7) -0.018(7) 0.016(6) -0.013(8) C0AA 0.239(19) 0.140(15) 0.209(18) -0.039(14) -0.013(15) 0.034(15) 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' F F 0.0727 0.0534 '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 C00B S001 C00G 91.07(16) . 3_766 ? C00J S002 C00Q 90.76(19) . . ? C00N S003 C00E 91.01(18) . . ? C8 O6 C011 120.1(3) . . ? C00B C00A C00C 123.6(3) . . ? C00G C00A C00B 109.3(3) . . ? C00G C00A C00C 126.7(3) . . ? O6 C8 C00C 115.9(3) . . ? O6 C8 C00S 123.7(3) . . ? C00S C8 C00C 120.4(3) . . ? C00F O7 C00P 119.9(3) . . ? C00A C00B S001 134.1(3) . . ? C00B C00B S001 110.3(3) 3_766 . ? C00B C00B C00A 115.6(4) 3_766 . ? C8 C00C C00A 120.0(3) . . ? C00F C00C C00A 121.2(3) . . ? C00F C00C C8 118.7(3) . . ? C00G C00E S003 120.6(3) . . ? C00H C00E S003 112.6(3) . . ? C00H C00E C00G 126.7(3) . . ? O7 C00F C00C 114.9(3) . . ? O7 C00F C00K 123.9(3) . . ? C00K C00F C00C 121.2(3) . . ? C00A C00G S001 113.6(3) . 3_766 ? C00A C00G C00E 129.7(3) . . ? C00E C00G S001 116.7(2) . 3_766 ? C00E C00H C00J 111.7(3) . . ? C00L C00I C00Q 133.7(4) . . ? C00H C00J S002 134.3(3) . . ? C00N C00J S002 111.9(3) . . ? C00N C00J C00H 113.8(3) . . ? C00O C00K C00F 116.9(4) . . ? C00I C00L C00M 125.3(4) . . ? C00I C00L C00W 127.3(4) . . ? C00W C00L C00M 107.4(4) . . ? C00L C00M C00U 106.9(4) . . ? C00Y C00M C00L 128.9(4) . . ? C00Y C00M C00U 124.2(4) . . ? C00J C00N S003 110.9(3) . . ? C00J C00N C00R 114.8(4) . . ? C00R C00N S003 134.3(3) . . ? F005 C00O C00K 117.3(4) . . ? F005 C00O C00S 117.7(4) . . ? C00S C00O C00K 125.0(4) . . ? O7 C00P C00Z 105.3(3) . . ? O7 C00P C012 110.7(3) . . ? C00Z C00P C012 112.4(4) . . ? C00I C00Q S002 127.2(3) . . ? C00I C00Q C00R 120.7(4) . . ? C00R C00Q S002 112.0(3) . . ? C00N C00R C00Q 110.5(4) . . ? C00N C00R C017 123.4(4) . . ? C00Q C00R C017 126.1(4) . . ? C00O C00S C8 117.8(4) . . ? C00V C00T C00U 117.6(5) . . ? C00T C00U C00M 131.8(4) . . ? C010 C00U C00M 109.2(4) . . ? C010 C00U C00T 119.0(4) . . ? F2 C00V C00T 119.9(5) . . ? F2 C00V C014 118.0(4) . . ? C00T C00V C014 122.1(4) . . ? O5 C00W C00L 127.4(4) . . ? O5 C00W C010 125.3(4) . . ? C00L C00W C010 107.3(4) . . ? C00M C00Y C015 124.8(4) . . ? C00M C00Y C01A 123.4(5) . . ? C01A C00Y C015 111.7(5) . . ? C00U C010 C00W 109.2(4) . . ? C00U C010 C013 123.6(4) . . ? C013 C010 C00W 127.2(4) . . ? O6 C011 C016 104.8(3) . . ? O6 C011 C018 110.1(4) . . ? C016 C011 C018 112.2(4) . . ? C014 C013 C010 115.8(5) . . ? F1 C014 C00V 117.3(4) . . ? F1 C014 C013 120.9(5) . . ? C013 C014 C00V 121.8(5) . . ? N4 C015 C00Y 175.3(6) . . ? C01B C017 C00R 113.5(5) . . ? N3 C01A C00Y 177.0(7) . . ? C017 C01B C1A 108.2(8) . . ? C1B C01B C017 120.0(7) . . ? C4 C1A C01B 108.8(13) . . ? C01B C1B C2B 115.6(9) . . ? C6B C5B C4B 109.2(14) . . ? C5B C4B C3B 108.3(13) . . ? C2B C3B C4B 105.6(11) . . ? C3B C2B C1B 111.1(11) . . ? C1A C4 C5 114.4(16) . . ? C4 C5 C1 120.9(19) . . ? C2 C1 C5 104.6(14) . . ? C1 C2 C0AA 90.2(16) . . ? 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 C00B 1.724(3) . ? S001 C00G 1.743(3) 3_766 ? F1 C014 1.340(6) . ? S002 C00J 1.716(4) . ? S002 C00Q 1.760(4) . ? F2 C00V 1.348(5) . ? S003 C00E 1.745(4) . ? S003 C00N 1.731(4) . ? N3 C01A 1.140(7) . ? N4 C015 1.125(7) . ? F005 C00O 1.355(4) . ? O5 C00W 1.218(6) . ? O6 C8 1.347(4) . ? O6 C011 1.447(5) . ? C00A C00B 1.420(5) . ? C00A C00C 1.478(4) . ? C00A C00G 1.374(5) . ? C8 C00C 1.415(5) . ? C8 C00S 1.396(5) . ? O7 C00F 1.358(4) . ? O7 C00P 1.452(4) . ? C00B C00B 1.383(6) 3_766 ? C00C C00F 1.402(5) . ? C00E C00G 1.447(5) . ? C00E C00H 1.372(5) . ? C00F C00K 1.401(5) . ? C00H C00J 1.410(5) . ? C00I C00L 1.380(6) . ? C00I C00Q 1.409(6) . ? C00J C00N 1.394(5) . ? C00K C00O 1.373(6) . ? C00L C00M 1.465(6) . ? C00L C00W 1.464(6) . ? C00M C00U 1.485(6) . ? C00M C00Y 1.369(7) . ? C00N C00R 1.394(6) . ? C00O C00S 1.367(6) . ? C00P C00Z 1.494(6) . ? C00P C012 1.498(7) . ? C00Q C00R 1.414(6) . ? C00R C017 1.514(6) . ? C00T C00U 1.393(6) . ? C00T C00V 1.367(7) . ? C00U C010 1.386(7) . ? C00V C014 1.387(8) . ? C00W C010 1.478(6) . ? C00Y C015 1.441(7) . ? C00Y C01A 1.420(7) . ? C010 C013 1.389(7) . ? C011 C016 1.504(6) . ? C011 C018 1.519(7) . ? C013 C014 1.364(7) . ? C017 C01B 1.498(8) . ? C01B C1A 1.553(16) . ? C01B C1B 1.417(14) . ? C1A C4 1.514(15) . ? C1B C2B 1.577(13) . ? C6B C5B 1.434(12) . ? C5B C4B 1.440(13) . ? C4B C3B 1.578(12) . ? C3B C2B 1.519(15) . ? C4 C5 1.530(17) . ? C5 C1 1.537(16) . ? C1 C2 1.472(15) . ? C2 C0AA 1.487(17) . ?