#------------------------------------------------------------------------------ #$Date: 2021-10-13 01:56:08 +0300 (Wed, 13 Oct 2021) $ #$Revision: 269904 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708547.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_7708547 loop_ _publ_author_name 'Su, Yu-Qiao' 'Fu, Lianshe' 'Cui, Guang Hua' _publ_section_title ; Two chemically robust Cd(II)-frameworks for efficient sensing of levofloxacin, benzaldehyde, and Fe3+ ions ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03205D _journal_year 2021 _chemical_formula_moiety 'C43 H36 Cd2 N6 O10 S2' _chemical_formula_sum 'C43 H36 Cd2 N6 O10 S2' _chemical_formula_weight 1085.70 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-12-22 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-08-15 deposited with the CCDC. 2021-10-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.661(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 23.9212(9) _cell_length_b 10.3352(3) _cell_length_c 34.8506(15) _cell_measurement_reflns_used 25933 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.9640 _cell_measurement_theta_min 2.2700 _cell_volume 8615.6(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _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 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -74.00 110.00 0.50 0.60 -- 20.00 54.00 -20.94 368 2 \w -74.00 110.00 0.50 0.60 -- 20.00 54.00 90.00 368 3 \w -74.00 110.00 0.50 0.60 -- 20.00 54.00 90.00 368 4 \w -74.00 91.00 0.50 0.60 -- 20.00 54.00 -95.10 330 5 \w -74.00 -49.00 0.50 0.60 -- 20.00 54.00 27.83 50 6 \w -17.00 48.00 0.50 0.60 -- 20.00 54.00 27.83 130 7 \w 62.00 106.00 0.50 0.60 -- 20.00 54.00 27.83 88 8 \w -74.00 -23.00 0.50 0.60 -- 20.00 54.00 -37.35 102 9 \w -21.00 5.00 0.50 0.60 -- 20.00 54.00 -37.35 52 10 \w 79.00 104.00 0.50 0.60 -- 20.00 54.00 -37.35 50 11 \w -74.00 93.00 0.50 0.60 -- 20.00 54.00-160.56 334 12 \w -74.00 44.00 0.50 0.60 -- 20.00 54.00-109.61 236 13 \w -63.00 58.00 0.50 0.60 -- 20.00 54.00 107.69 242 14 \w -73.00 -13.00 0.50 0.60 -- 20.00 54.00 60.00 120 15 \w 8.00 34.00 0.50 0.60 -- 20.00 54.00 60.00 52 16 \w -74.00 -29.00 0.50 0.60 -- 20.00 54.00 19.24 90 17 \w -74.00 68.00 0.50 0.60 -- 20.00 54.00 169.77 284 ; _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini II' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0208770500 _diffrn_orient_matrix_UB_12 -0.0114433500 _diffrn_orient_matrix_UB_13 0.0138892500 _diffrn_orient_matrix_UB_21 -0.0192445500 _diffrn_orient_matrix_UB_22 -0.0166175500 _diffrn_orient_matrix_UB_23 -0.0148141500 _diffrn_orient_matrix_UB_31 0.0085077000 _diffrn_orient_matrix_UB_32 -0.0656365000 _diffrn_orient_matrix_UB_33 0.0013022000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0633 _diffrn_reflns_av_unetI/netI 0.0314 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_number 116794 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.480 _diffrn_reflns_theta_min 2.054 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.150 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.39092 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.674 _exptl_crystal_description block _exptl_crystal_F_000 4352 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.951 _refine_diff_density_min -1.253 _refine_diff_density_rms 0.116 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 570 _refine_ls_number_reflns 12823 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.159 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0439 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+36.3857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0981 _refine_ls_wR_factor_ref 0.1123 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9849 _reflns_number_total 12823 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03205d2.cif _cod_data_source_block sys-148 _cod_database_code 7708547 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C1 H1 O1 N1 Cd1 S1' _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 0.770 _shelx_estimated_absorpt_t_min 0.754 _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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 O(H) groups 2.a Rotating group: O9(H9), O10(H10) 2.b Secondary CH2 refined with riding coordinates: C26(H26A,H26B), C27(H27A,H27B), C20(H20A,H20B), C29(H29A,H29B), C39(H39A, H39B), C28(H28A,H28B), C30(H30A,H30B) 2.c Aromatic/amide H refined with riding coordinates: C4(H4), C3(H3), C22(H22), C10(H10A), C24(H24), C42(H42), C9(H9A), C25(H25), C41(H41), C23(H23), C15(H15), C43(H43), C44(H44), C18(H18), C34(H34), C16(H16), C17(H17), C37(H37), C35(H35), C36(H36) ; _shelx_res_file ; TITL sys-148_a.res in I2/a sys-148.res created by SHELXL-2018/3 at 21:37:18 on 22-Dec-2020 REM Old TITL SYS-148 in I2/a REM SHELXT solution in I2/a: R1 0.094, Rweak 0.009, Alpha 0.039 REM 2.512 for 514 systematic absences, Orientation as input REM Formula found by SHELXT: C44 N5 O10 S2 Cd2 CELL 0.71073 23.9212 10.3352 34.8506 90 90.661 90 ZERR 8 0.0009 0.0003 0.0015 0 0.004 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Cd N O S UNIT 344 288 16 48 80 16 L.S. 30 PLAN 20 SIZE 0.24 0.25 0.26 BOND list 4 fmap 2 53 acta OMIT 0 1 1 OMIT 2 0 2 OMIT -1 1 2 OMIT 0 0 4 REM REM REM WGHT 0.033900 36.385704 FVAR 0.07647 CD1 3 0.673161 0.880458 0.446009 11.00000 0.03400 0.02219 = 0.03375 -0.00067 0.00253 0.00120 CD2 3 0.748015 1.070774 0.314637 11.00000 0.03093 0.02933 = 0.03163 -0.00010 -0.00232 0.00359 S2 6 0.730565 0.588099 0.326738 11.00000 0.04366 0.02914 = 0.03993 -0.00161 0.01372 0.00177 S1 6 0.692296 0.392130 0.453268 11.00000 0.03836 0.02460 = 0.05363 0.00389 0.00193 0.00460 O9 5 0.676490 0.892332 0.512953 11.00000 0.04061 0.03905 = 0.03165 -0.00019 -0.00158 -0.00281 AFIX 7 H9 2 0.699091 0.954140 0.520403 11.00000 -1.50000 AFIX 0 O1 5 0.672240 0.890516 0.379396 11.00000 0.05671 0.03347 = 0.03181 -0.00304 0.00697 0.00964 O4 5 0.762092 0.309179 0.309958 11.00000 0.04762 0.03493 = 0.04575 0.00148 0.00788 0.00793 O10 5 0.701513 1.072418 0.256382 11.00000 0.03369 0.06303 = 0.03554 0.00294 -0.00318 0.00765 AFIX 7 H10 2 0.669684 1.110223 0.258802 11.00000 -1.50000 AFIX 0 O2 5 0.716058 0.871882 0.324077 11.00000 0.05725 0.03093 = 0.03681 -0.00140 0.01230 -0.00575 O3 5 0.691269 0.222100 0.340182 11.00000 0.05247 0.02807 = 0.05253 -0.00244 0.00771 0.00006 O7 5 0.659524 0.113289 0.452791 11.00000 0.04290 0.02978 = 0.07073 0.00176 -0.00467 -0.00526 O8 5 0.744060 0.033246 0.446783 11.00000 0.05333 0.02281 = 0.05178 0.00086 0.00106 0.00314 O5 5 0.687873 0.673089 0.454012 11.00000 0.09951 0.02758 = 0.05399 0.00074 0.00478 0.01789 N6 4 0.319771 1.027624 0.277465 11.00000 0.03329 0.04974 = 0.03433 0.00509 0.00405 -0.00394 N3 4 0.319574 0.946180 0.360451 11.00000 0.03904 0.04372 = 0.03131 -0.00102 -0.00694 -0.00265 N2 4 0.489391 0.923676 0.452245 11.00000 0.02906 0.05757 = 0.03633 -0.01236 -0.00662 0.00665 N1 4 0.576662 0.853991 0.448120 11.00000 0.03095 0.03609 = 0.03216 0.00162 -0.00129 0.00166 N5 4 0.505431 1.217483 0.234423 11.00000 0.03094 0.05004 = 0.05619 0.01469 0.00613 -0.00224 O6 5 0.776734 0.711653 0.440068 11.00000 0.12131 0.03102 = 0.06695 -0.00647 0.00337 -0.03042 C11 1 0.734668 0.260195 0.449473 11.00000 0.04383 0.01910 = 0.03204 -0.00188 -0.00009 0.00174 N32 4 0.592425 1.147627 0.242043 11.00000 0.03603 0.05733 = 0.04069 0.00624 -0.00190 0.00129 C5 1 0.697682 0.448622 0.340607 11.00000 0.03891 0.02716 = 0.03045 -0.00014 -0.00242 -0.00049 C8 1 0.746997 0.495485 0.447496 11.00000 0.04966 0.02330 = 0.03420 -0.00041 -0.00104 -0.00295 C4 1 0.654075 0.474640 0.364195 11.00000 0.03763 0.03514 = 0.03666 -0.00232 0.00155 -0.00518 AFIX 43 H4 2 0.630928 0.411212 0.374302 11.00000 -1.20000 AFIX 0 C2 1 0.685901 0.681395 0.352770 11.00000 0.03228 0.03017 = 0.02967 -0.00306 0.00167 -0.00017 C1 1 0.691421 0.825972 0.352707 11.00000 0.03161 0.03010 = 0.02714 -0.00280 -0.00370 0.00127 C6 1 0.718246 0.318678 0.329522 11.00000 0.04343 0.02838 = 0.03434 -0.00032 -0.00668 0.00341 C21 1 0.402618 0.985987 0.415305 11.00000 0.02745 0.05977 = 0.03128 -0.01574 -0.00170 0.00131 C3 1 0.647739 0.607931 0.371668 11.00000 0.03409 0.03611 = 0.03441 -0.00662 0.00509 0.00083 AFIX 43 H3 2 0.620583 0.641859 0.387686 11.00000 -1.20000 AFIX 0 C12 1 0.711147 0.128067 0.450086 11.00000 0.04926 0.02371 = 0.03234 0.00316 -0.00231 -0.00004 C22 1 0.367601 1.086121 0.403932 11.00000 0.04032 0.04096 = 0.03958 -0.01325 -0.00433 0.00155 AFIX 43 H22 2 0.371745 1.168278 0.414472 11.00000 -1.20000 AFIX 0 C10 1 0.788637 0.295334 0.444954 11.00000 0.04103 0.03344 = 0.07593 -0.00403 0.00851 0.00289 AFIX 43 H10A 2 0.817972 0.236684 0.443132 11.00000 -1.20000 AFIX 0 C13 1 0.539859 0.938505 0.435114 11.00000 0.03477 0.04173 = 0.02830 -0.00421 -0.00653 0.00296 C24 1 0.354519 0.851281 0.370412 11.00000 0.04345 0.04192 = 0.03995 -0.00606 -0.00786 -0.00100 AFIX 43 H24 2 0.350604 0.771078 0.358584 11.00000 -1.20000 AFIX 0 C7 1 0.737448 0.637709 0.447366 11.00000 0.08948 0.02176 = 0.03242 -0.00164 -0.00415 -0.00032 C42 1 0.311113 1.151837 0.268112 11.00000 0.02864 0.06617 = 0.05032 0.02401 0.00193 0.00379 AFIX 43 H42 2 0.275032 1.184594 0.269940 11.00000 -1.20000 AFIX 0 C14 1 0.548943 0.779589 0.475251 11.00000 0.03603 0.03809 = 0.03158 -0.00311 0.00076 -0.00749 C9 1 0.795581 0.431456 0.443299 11.00000 0.04444 0.03561 = 0.07401 -0.00334 0.00827 -0.00937 AFIX 43 H9A 2 0.829838 0.471979 0.439716 11.00000 -1.20000 AFIX 0 C40 1 0.406230 1.186949 0.253518 11.00000 0.03410 0.03805 = 0.05000 0.00523 0.00793 0.00162 C38 1 0.517501 1.148980 0.201696 11.00000 0.03548 0.05178 = 0.04753 0.01285 -0.00295 -0.00919 C25 1 0.396575 0.867575 0.397792 11.00000 0.03767 0.04400 = 0.04186 -0.00612 -0.00834 0.00640 AFIX 43 H25 2 0.420289 0.799399 0.404179 11.00000 -1.20000 AFIX 0 C41 1 0.352698 1.233468 0.255957 11.00000 0.03669 0.04748 = 0.05378 0.01972 0.00611 0.00680 AFIX 43 H41 2 0.344655 1.318823 0.249497 11.00000 -1.20000 AFIX 0 C26 1 0.550750 1.033745 0.404296 11.00000 0.05043 0.03602 = 0.03518 -0.00141 -0.00833 0.00791 AFIX 23 H26A 2 0.589534 1.060881 0.405759 11.00000 -1.20000 H26B 2 0.527542 1.109494 0.408153 11.00000 -1.20000 AFIX 0 C31 1 0.551784 1.213141 0.257998 11.00000 0.04013 0.04386 = 0.04272 0.01386 0.00608 -0.00274 C23 1 0.326646 1.062180 0.376834 11.00000 0.04185 0.04312 = 0.03983 -0.00182 -0.00999 0.00482 AFIX 43 H23 2 0.302902 1.129364 0.369606 11.00000 -1.20000 AFIX 0 C19 1 0.494149 0.823293 0.478192 11.00000 0.03449 0.05312 = 0.03392 -0.01001 -0.00081 -0.00646 C15 1 0.568382 0.678721 0.498421 11.00000 0.05421 0.04037 = 0.04369 0.00692 0.00360 -0.00474 AFIX 43 H15 2 0.604717 0.647586 0.496487 11.00000 -1.20000 AFIX 0 C43 1 0.371518 0.982966 0.274942 11.00000 0.04864 0.03223 = 0.07491 0.00074 0.02174 0.00057 AFIX 43 H43 2 0.378283 0.896838 0.281173 11.00000 -1.20000 AFIX 0 C33 1 0.572397 1.106060 0.206936 11.00000 0.04245 0.04895 = 0.03660 0.00834 0.00209 -0.00689 C27 1 0.538624 0.977595 0.364672 11.00000 0.06083 0.04528 = 0.03245 -0.00014 -0.00025 -0.00147 AFIX 23 H27A 2 0.498591 0.966408 0.361407 11.00000 -1.20000 H27B 2 0.555994 0.893077 0.362728 11.00000 -1.20000 AFIX 0 C44 1 0.415774 1.058595 0.263484 11.00000 0.03574 0.03844 = 0.08756 0.00839 0.02218 0.00638 AFIX 43 H44 2 0.451626 1.024073 0.262436 11.00000 -1.20000 AFIX 0 C18 1 0.456870 0.770473 0.504317 11.00000 0.04000 0.08056 = 0.05108 -0.01792 0.01060 -0.02130 AFIX 43 H18 2 0.420304 0.800143 0.506223 11.00000 -1.20000 AFIX 0 C20 1 0.441785 1.011893 0.448812 11.00000 0.03629 0.07244 = 0.04474 -0.02482 -0.01292 0.01543 AFIX 23 H20A 2 0.455930 1.099492 0.446565 11.00000 -1.20000 H20B 2 0.420504 1.007336 0.472298 11.00000 -1.20000 AFIX 0 C29 1 0.531765 1.193459 0.328832 11.00000 0.07263 0.05455 = 0.04025 0.00492 0.00930 0.00753 AFIX 23 H29A 2 0.535721 1.240343 0.352821 11.00000 -1.20000 H29B 2 0.492195 1.179344 0.324096 11.00000 -1.20000 AFIX 0 C34 1 0.598325 1.034026 0.178697 11.00000 0.06231 0.07657 = 0.04624 -0.00279 0.01401 -0.00334 AFIX 43 H34 2 0.634860 1.004655 0.181719 11.00000 -1.20000 AFIX 0 C39 1 0.452072 1.278732 0.241524 11.00000 0.03888 0.04396 = 0.10116 0.02128 0.01523 0.00185 AFIX 23 H39A 2 0.440049 1.323377 0.218379 11.00000 -1.20000 H39B 2 0.457173 1.343303 0.261458 11.00000 -1.20000 AFIX 0 C28 1 0.560570 1.065264 0.332482 11.00000 0.06550 0.05168 = 0.03779 -0.00501 0.01052 0.00504 AFIX 23 H28A 2 0.600125 1.080417 0.336972 11.00000 -1.20000 H28B 2 0.556736 1.019592 0.308279 11.00000 -1.20000 AFIX 0 C30 1 0.555613 1.275446 0.296295 11.00000 0.07609 0.05067 = 0.04710 0.00424 0.00839 -0.00357 AFIX 23 H30A 2 0.535749 1.357224 0.295322 11.00000 -1.20000 H30B 2 0.594556 1.294069 0.302059 11.00000 -1.20000 AFIX 0 C16 1 0.531265 0.627142 0.524363 11.00000 0.07545 0.05270 = 0.05489 0.01053 0.01037 -0.01704 AFIX 43 H16 2 0.543041 0.560352 0.540408 11.00000 -1.20000 AFIX 0 C17 1 0.477026 0.672333 0.527074 11.00000 0.07651 0.07859 = 0.05001 -0.00379 0.02172 -0.03340 AFIX 43 H17 2 0.453410 0.634885 0.544944 11.00000 -1.20000 AFIX 0 C37 1 0.486713 1.122037 0.168797 11.00000 0.05924 0.07858 = 0.06968 0.01568 -0.02599 -0.01430 AFIX 43 H37 2 0.450139 1.150987 0.165632 11.00000 -1.20000 AFIX 0 C35 1 0.567392 1.007776 0.145799 11.00000 0.11458 0.08758 = 0.04606 -0.00860 0.01348 -0.02046 AFIX 43 H35 2 0.583562 0.960070 0.126209 11.00000 -1.20000 AFIX 0 C36 1 0.512500 1.051310 0.141385 11.00000 0.10012 0.10676 = 0.05812 0.00066 -0.02763 -0.02920 AFIX 43 H36 2 0.492957 1.031224 0.118943 11.00000 -1.20000 AFIX 0 HKLF 4 REM sys-148_a.res in I2/a REM wR2 = 0.1123, GooF = S = 1.159, Restrained GooF = 1.159 for all data REM R1 = 0.0439 for 9849 Fo > 4sig(Fo) and 0.0684 for all 12823 data REM 570 parameters refined using 0 restraints END WGHT 0.0339 36.4034 REM Highest difference peak 0.951, deepest hole -1.253, 1-sigma level 0.116 Q1 1 0.6785 0.2423 0.3199 11.00000 0.05 0.95 Q2 1 0.4001 1.3120 0.4187 11.00000 0.05 0.76 Q3 1 0.6950 0.8265 0.5231 11.00000 0.05 0.62 Q4 1 0.3996 0.9241 0.4185 11.00000 0.05 0.61 Q5 1 0.6590 0.3972 0.4583 11.00000 0.05 0.59 Q6 1 0.7198 1.1224 0.2424 11.00000 0.05 0.57 Q7 1 0.7631 1.0151 0.3227 11.00000 0.05 0.51 Q8 1 0.7978 0.1576 0.4816 11.00000 0.05 0.42 Q9 1 0.7396 1.1447 0.2762 11.00000 0.05 0.42 Q10 1 0.8306 0.5174 0.4212 11.00000 0.05 0.40 Q11 1 0.7171 0.9629 0.2608 11.00000 0.05 0.39 Q12 1 0.7000 0.9649 0.4147 11.00000 0.05 0.38 Q13 1 0.7600 0.5683 0.2990 11.00000 0.05 0.37 Q14 1 0.3826 1.0126 0.4176 11.00000 0.05 0.36 Q15 1 0.6857 0.8795 0.4125 11.00000 0.05 0.36 Q16 1 0.6805 0.6240 0.3213 11.00000 0.05 0.36 Q17 1 0.7244 0.9856 0.3426 11.00000 0.05 0.36 Q18 1 0.5210 0.8746 0.3413 11.00000 0.05 0.35 Q19 1 0.4194 1.0128 0.4238 11.00000 0.05 0.35 Q20 1 0.7840 0.2727 0.3211 11.00000 0.05 0.35 ; _shelx_res_checksum 99220 _shelx_hkl_file ; 0 0 -4 295.74 11.36 0 0 -4 296.17 11.37 0 0 4 278.42 11.35 0 0 4 285.04 11.36 0 0 -4 224.23 11.42 0 0 -4 279.47 11.43 0 0 4 379.56 11.43 0 0 -4 209.38 11.35 0 0 4 317.84 11.53 0 0 6 188.19 9.24 0 0 6 187.53 9.17 0 0 6 181.82 9.19 0 0 6 185.86 9.34 0 0 -6 225.58 9.31 0 0 6 179.29 9.16 0 0 -6 186.63 9.24 0 0 6 190.26 9.24 0 0 -6 185.33 9.18 0 0 -6 181.17 9.29 0 0 -6 184.95 9.28 0 0 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7.57 0.61 0 -2 10 8.95 0.85 0 -2 10 6.63 0.80 0 2 10 13.57 0.91 0 -2 -10 7.26 0.85 0 -2 -10 8.79 0.81 0 2 -10 8.33 0.96 0 -2 10 9.08 0.86 0 2 -10 7.99 0.98 0 2 -10 8.31 0.84 0 2 10 13.04 1.01 0 -2 -10 8.82 1.05 0 2 10 14.43 1.05 0 -2 10 9.86 1.31 0 2 10 7.67 0.63 0 2 -10 7.16 0.61 0 -2 10 7.36 1.17 0 2 -10 9.25 0.97 0 -2 -10 8.93 0.82 0 2 -10 7.93 0.95 0 2 -10 10.22 1.02 0 2 10 9.07 0.92 0 2 10 8.84 0.85 0 -2 10 10.69 1.27 0 -2 10 15.16 1.07 0 2 10 6.90 0.91 0 -2 10 7.96 0.71 0 2 -10 9.54 0.86 0 2 -10 8.37 0.69 0 2 10 9.95 0.97 0 -2 -10 5.54 0.79 0 -2 -10 8.55 1.01 0 2 12 96.22 4.59 0 -2 12 91.49 4.97 0 -2 -12 86.37 4.50 0 2 -12 77.68 4.24 0 2 12 92.09 4.57 0 2 -12 83.98 4.58 0 2 12 82.77 4.39 0 -2 -12 78.18 4.38 0 -2 12 83.93 4.33 0 -2 -12 87.80 4.49 0 2 -12 103.77 4.71 0 2 -12 84.30 4.45 0 2 -12 78.09 4.46 0 2 12 85.86 4.40 0 2 -12 91.50 4.69 0 -2 12 73.16 4.20 0 -2 12 91.16 4.55 0 2 -12 74.95 4.18 0 -2 12 92.32 4.60 0 2 12 90.84 4.65 0 -2 -12 77.33 4.38 0 2 12 91.61 4.50 0 2 12 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4.79 1.94 0 2 -26 7.31 1.86 0 2 26 8.91 2.16 0 2 26 5.41 1.46 0 2 26 4.65 1.42 0 -2 26 6.12 2.09 0 -2 -26 5.30 1.76 0 -2 28 2.44 2.05 0 2 28 6.56 2.31 0 2 28 0.28 1.61 0 2 28 0.57 1.70 0 -2 28 0.55 2.17 0 -2 -28 3.83 1.67 0 2 -28 1.37 1.98 0 2 -28 0.97 1.68 0 2 -28 2.36 1.88 0 -2 28 1.92 2.14 0 -2 -28 1.43 1.83 0 -2 30 55.61 4.54 0 -2 30 53.88 4.33 0 -2 -30 47.43 3.90 0 2 30 46.76 4.25 0 2 -30 47.87 4.15 0 2 30 53.39 4.56 0 2 -30 50.29 3.91 0 -2 30 54.99 4.28 0 -2 -30 60.39 4.32 0 2 -30 46.18 3.98 0 -2 30 59.34 4.58 0 -2 -32 5.34 2.26 0 -2 32 9.53 2.61 0 -2 32 8.62 2.57 0 2 32 9.21 2.64 0 -2 32 8.30 2.45 0 2 -32 10.52 2.55 0 2 -32 4.63 2.27 0 -2 -32 7.34 1.94 0 2 -34 6.61 2.59 0 -2 -34 8.20 2.23 0 -2 34 8.15 2.71 0 -2 34 9.01 2.56 0 2 34 9.31 2.98 0 -2 34 12.62 2.75 0 -2 -34 7.42 2.46 0 2 34 3.91 2.72 0 -2 36 0.61 2.25 0 -2 -36 1.40 2.09 0 2 36 -0.79 2.75 0 -2 36 -0.61 2.27 0 -2 36 -0.88 2.62 0 2 -36 -1.19 2.71 0 2 36 -1.92 2.88 0 -2 38 1.70 2.50 0 -2 38 7.06 2.44 0 2 -38 2.74 2.48 0 2 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6.05 1.09 0 -5 -11 5.40 0.88 0 5 -11 4.22 1.20 0 5 -11 4.08 1.36 0 -5 -11 5.00 0.85 0 5 13 258.79 13.17 0 5 -13 262.27 13.32 0 -5 -13 268.83 13.73 0 -5 13 235.56 12.88 0 5 -13 260.72 13.40 0 5 13 283.70 13.37 0 -5 13 256.60 13.73 0 -5 13 253.57 13.20 0 -5 -13 246.26 12.97 0 5 13 254.49 13.05 0 -5 13 271.62 13.78 0 -5 -13 247.31 12.98 0 5 -13 312.89 13.42 0 5 -13 273.71 13.11 0 5 13 265.90 13.07 0 -5 -13 220.84 12.85 0 -5 -15 202.67 11.10 0 -5 -15 223.80 11.89 0 5 15 204.26 11.17 0 -5 15 223.91 11.41 0 5 15 240.37 11.55 0 5 15 225.41 11.63 0 5 -15 265.49 11.64 0 -5 15 207.31 11.98 0 5 -15 221.59 11.29 0 -5 15 202.40 11.93 0 5 15 209.35 11.32 0 5 -15 210.16 11.59 0 5 -15 219.65 11.55 0 5 15 209.74 11.18 0 -5 17 320.75 17.23 0 -5 17 322.84 16.48 0 5 17 309.74 16.22 0 5 -17 363.21 16.70 0 5 17 326.26 16.66 0 -5 -17 328.75 16.94 0 5 17 350.31 16.61 0 -5 17 297.38 17.07 0 5 -17 315.72 16.68 0 5 17 315.78 16.38 0 5 -17 320.25 16.61 0 5 17 305.09 16.23 0 5 -19 31.51 2.80 0 -5 19 24.90 3.00 0 5 19 23.14 2.10 0 5 19 24.64 2.56 0 -5 19 22.40 2.26 0 5 -19 23.99 2.28 0 5 19 24.01 2.13 0 -5 19 29.49 3.19 0 5 -19 22.11 2.62 0 5 -19 28.39 2.73 0 5 19 23.86 2.49 0 5 19 22.08 2.28 0 -5 -19 24.83 2.85 0 -5 21 288.47 15.14 0 5 -21 308.26 15.32 0 5 21 264.94 14.75 0 -5 21 296.28 15.91 0 -5 -21 293.09 15.55 0 5 21 297.24 15.20 0 5 21 284.09 14.98 0 5 -21 344.87 15.42 0 -5 21 291.30 15.97 0 5 21 294.59 15.23 0 5 -21 291.82 14.94 0 5 -21 296.62 15.38 0 5 21 267.64 14.76 0 5 -23 23.80 2.78 0 -5 -23 22.88 2.91 0 5 23 25.79 2.62 0 5 23 25.48 2.82 0 -5 23 20.03 3.20 0 5 -23 22.05 2.80 0 5 -23 20.05 2.50 0 5 -23 28.37 2.94 0 -5 23 24.35 3.36 0 5 -25 117.63 6.45 0 5 -25 99.07 6.24 0 -5 25 102.28 6.80 0 5 25 94.73 6.12 0 5 25 105.92 6.21 0 5 25 88.19 5.89 0 5 -25 95.15 5.88 0 -5 -25 91.42 6.29 0 -5 25 99.20 6.84 0 5 27 1.99 1.74 0 5 27 2.02 1.80 0 -5 27 4.36 2.41 0 5 -27 -2.89 2.17 0 5 -27 2.24 2.05 0 5 27 2.14 2.04 0 -5 27 1.52 2.26 0 5 -27 1.06 1.70 0 -5 -27 -0.22 1.97 0 -5 29 149.71 8.96 0 5 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2.74 0 5 -45 39.07 4.65 0 6 0 346.00 18.70 0 6 0 377.56 18.99 0 -6 0 401.24 19.07 0 6 0 358.42 19.16 0 6 0 374.44 18.69 0 6 0 379.64 19.04 0 -6 0 385.85 18.93 0 6 0 374.15 18.82 0 6 0 380.46 18.73 0 6 0 387.19 18.97 0 6 0 384.12 19.04 0 -6 -2 66.35 4.01 0 6 2 59.73 3.92 0 6 2 60.87 3.84 0 6 2 73.30 4.07 0 6 -2 63.31 3.75 0 6 2 65.05 3.70 0 6 -2 53.99 4.04 0 6 -2 61.31 3.74 0 6 -2 63.96 4.21 0 6 2 55.88 3.63 0 6 -2 62.25 3.83 0 6 2 63.18 4.00 0 -6 -2 71.22 4.09 0 6 2 64.78 3.88 0 6 -2 58.88 3.92 0 6 2 62.75 3.96 0 -6 -2 56.92 3.52 0 6 -2 61.58 3.76 0 6 -2 61.15 4.05 0 6 2 66.24 3.56 0 -6 -2 61.94 3.56 0 -6 2 65.53 3.92 0 -6 -4 2.43 0.75 0 -6 -4 2.07 1.16 0 6 -4 -0.06 1.27 0 6 4 2.53 0.97 0 6 -4 1.87 0.93 0 6 -4 1.24 0.97 0 6 -4 -0.58 1.40 0 6 -4 2.71 1.21 0 6 4 -0.05 1.10 0 6 -4 1.49 0.92 0 6 4 0.60 1.01 0 -6 -4 1.97 0.73 0 6 -4 4.60 0.79 0 6 4 1.10 0.76 0 6 4 2.62 1.11 0 -6 4 2.14 1.15 0 -6 4 2.14 1.00 0 -6 4 2.02 1.21 0 6 -4 2.76 1.18 0 6 -6 86.73 6.00 0 6 6 98.64 5.52 0 -6 6 95.43 5.47 0 6 -6 98.31 5.54 0 6 6 126.97 5.94 0 -6 -6 95.46 5.29 0 -6 6 97.95 5.68 0 -6 -6 93.41 5.87 0 -6 -6 93.27 5.18 0 6 6 95.77 5.49 0 6 6 93.56 5.38 0 6 -6 108.24 5.46 0 6 -6 97.57 5.69 0 6 -6 95.51 5.34 0 6 -6 108.22 5.54 0 -6 6 105.49 5.76 0 6 6 100.17 5.64 0 6 -6 81.44 5.12 0 6 -8 330.71 16.06 0 6 -8 329.62 16.21 0 -6 8 323.67 16.46 0 6 8 299.71 15.98 0 6 8 325.67 16.18 0 6 -8 332.04 16.31 0 6 -8 312.13 16.39 0 -6 -8 326.73 16.73 0 6 8 372.48 16.53 0 -6 8 307.77 16.10 0 6 8 338.08 16.30 0 6 -8 300.18 15.92 0 -6 8 316.43 16.48 0 6 -8 288.62 16.86 0 6 8 303.32 16.12 0 6 10 16.34 1.70 0 -6 10 20.10 2.21 0 -6 -10 15.98 2.15 0 -6 10 15.70 1.58 0 6 10 16.52 1.44 0 6 -10 17.85 2.52 0 6 10 16.50 1.71 0 6 10 16.04 1.92 0 6 -10 13.76 1.93 0 6 -10 13.33 2.00 0 6 -10 13.96 1.66 0 -6 10 16.15 2.10 0 6 -10 17.41 1.88 0 6 12 9.61 1.59 0 6 -12 13.03 1.59 0 6 12 8.35 1.46 0 6 -12 8.40 1.85 0 -6 12 22.14 2.00 0 -6 12 12.49 2.03 0 6 12 9.84 1.54 0 6 -12 8.24 1.82 0 6 -12 14.40 1.81 0 6 12 22.99 2.18 0 6 -12 10.61 2.25 0 -6 12 10.56 1.34 0 -6 -12 12.77 2.08 0 -6 12 12.44 2.02 0 6 14 233.14 12.43 0 -6 14 242.74 13.28 0 6 14 285.58 12.91 0 6 -14 225.09 12.82 0 6 14 241.61 12.61 0 6 -14 240.16 12.46 0 -6 -14 248.32 13.22 0 6 14 219.04 12.39 0 6 -14 273.86 12.79 0 6 -14 234.28 13.43 0 6 -14 242.47 12.81 0 -6 14 231.92 12.59 0 -6 14 243.54 13.23 0 6 16 226.97 12.48 0 -6 -16 237.48 13.31 0 6 -16 256.03 12.62 0 -6 16 240.40 12.74 0 6 -16 238.02 12.91 0 -6 16 238.37 13.46 0 6 16 226.28 12.48 0 6 -16 235.40 13.42 0 6 -16 230.32 12.97 0 6 16 266.84 12.93 0 6 -16 279.86 12.97 0 6 16 256.67 13.03 0 6 16 237.05 12.67 0 -6 16 238.77 13.44 0 6 18 3.59 1.24 0 -6 18 6.57 1.57 0 6 -18 6.93 1.86 0 6 18 3.29 1.32 0 6 18 7.58 1.92 0 6 -18 0.53 2.09 0 6 18 6.59 1.57 0 6 -18 4.78 2.10 0 -6 -18 4.54 2.08 0 6 18 6.81 1.98 0 -6 18 4.29 2.33 0 -6 18 4.73 2.13 0 6 -18 6.81 1.92 0 6 20 1.64 1.73 0 6 -20 6.18 2.13 0 -6 20 8.51 1.73 0 6 -20 6.13 1.54 0 6 -20 8.56 2.11 0 -6 -20 6.41 2.13 0 6 -20 5.06 1.95 0 6 20 10.16 2.06 0 -6 20 6.98 2.31 0 -6 20 5.67 2.41 0 6 20 11.02 2.11 0 6 -20 4.72 2.15 0 6 -22 42.99 3.85 0 6 22 37.09 3.30 0 -6 -22 52.97 4.06 0 6 -22 49.10 3.72 0 6 22 41.21 3.67 0 6 -22 41.83 3.73 0 -6 22 43.68 4.20 0 6 -22 38.83 3.26 0 6 -22 46.23 4.02 0 -6 22 40.74 4.23 0 -6 24 11.50 2.91 0 6 24 15.77 2.45 0 -6 24 13.38 2.92 0 6 -24 12.75 2.01 0 6 24 22.77 2.49 0 -6 -24 13.11 2.47 0 6 -24 16.75 2.59 0 6 -24 15.45 2.59 0 6 -24 14.75 2.50 0 6 24 10.58 2.07 0 6 26 -0.85 1.67 0 -6 -26 -0.24 1.96 0 6 26 0.90 1.73 0 6 -26 -1.51 2.23 0 6 -26 1.34 1.93 0 6 -26 -1.66 1.75 0 6 -26 0.51 2.03 0 6 26 -1.39 1.92 0 -6 26 -1.36 2.32 0 -6 26 0.31 2.31 0 6 28 -1.88 2.15 0 6 -28 -2.91 2.41 0 6 -28 1.38 1.78 0 -6 -28 0.73 2.07 0 6 28 0.24 1.82 0 6 -28 -0.92 1.95 0 -6 28 0.30 2.49 0 6 -28 -2.17 2.50 0 -6 28 -0.46 2.61 0 6 28 -1.55 1.97 0 6 30 24.44 3.17 0 -6 30 32.94 3.92 0 -6 -30 23.93 3.35 0 6 -30 26.31 3.38 0 6 -30 26.62 3.09 0 6 -30 23.35 3.47 0 6 30 29.34 2.97 0 -6 30 31.24 3.91 0 6 -30 25.66 3.44 0 6 30 31.56 3.46 0 6 32 9.75 2.64 0 6 -32 11.70 2.54 0 -6 32 14.02 3.09 0 6 -32 10.01 2.96 0 -6 32 17.23 3.37 0 6 32 20.89 3.09 0 6 -32 11.34 2.76 0 6 -32 14.44 2.91 0 -6 -32 12.10 2.80 0 -6 34 1.72 2.53 0 -6 34 0.95 2.41 0 6 -34 -3.35 3.00 0 6 -34 -5.53 2.83 0 6 -34 0.84 2.18 0 6 -34 1.59 2.19 0 -6 -34 -0.13 2.26 0 6 34 0.75 2.39 0 -6 36 17.51 3.34 0 6 -36 11.82 2.71 0 6 -36 14.77 3.03 0 6 36 13.38 3.17 0 6 -36 18.28 3.35 0 -6 -36 17.81 2.93 0 -6 36 15.69 3.22 0 6 -36 13.88 3.05 0 -6 38 14.39 3.22 0 6 -38 11.73 2.73 0 6 -38 9.09 3.01 0 6 38 11.10 3.11 0 -6 38 12.10 3.16 0 6 -38 9.95 2.94 0 -6 -38 12.67 2.79 0 -6 40 15.28 3.29 0 6 40 13.67 3.44 0 6 -40 13.49 3.24 0 -6 40 18.98 3.33 0 6 -40 13.16 2.79 0 6 -40 11.71 2.93 0 -6 -40 16.01 2.91 0 -6 -42 -0.14 2.28 0 6 -42 -2.93 2.86 0 -6 42 1.16 2.74 0 -6 42 -0.16 2.61 0 6 42 -3.03 3.12 0 -6 -44 -0.29 2.25 0 6 -44 1.43 2.86 0 -6 44 2.81 2.69 0 -6 44 2.69 2.97 0 -7 1 13.53 1.66 0 7 1 9.24 1.62 0 7 -1 11.14 1.46 0 -7 -1 12.96 1.74 0 7 -1 11.98 1.75 0 7 -1 7.88 1.66 0 -7 -1 10.89 1.56 0 7 1 13.86 1.83 0 7 -1 9.52 1.63 0 7 1 14.41 1.60 0 7 1 8.83 1.60 0 7 1 10.10 1.43 0 7 1 13.01 1.72 0 7 -1 13.70 1.68 0 -7 3 220.44 10.97 0 -7 -3 202.31 11.02 0 7 -3 199.24 10.98 0 7 3 235.33 11.15 0 7 -3 195.58 11.27 0 7 3 220.40 10.99 0 7 -3 203.25 10.83 0 7 3 193.11 10.87 0 7 -3 207.96 11.03 0 7 -3 184.12 10.63 0 7 -3 206.63 11.05 0 7 3 220.99 11.01 0 7 -5 168.60 9.91 0 7 -5 189.94 10.02 0 7 -5 191.67 9.81 0 -7 -5 174.74 10.05 0 7 -5 174.79 9.91 0 7 -5 172.69 10.30 0 7 5 167.97 9.66 0 7 -5 188.31 9.69 0 7 5 193.74 9.99 0 -7 5 194.03 9.81 0 7 5 188.48 9.83 0 7 5 185.83 9.81 0 7 5 189.95 10.01 0 7 -7 40.19 3.18 0 7 7 38.93 3.08 0 -7 7 45.10 2.93 0 -7 -7 37.67 3.38 0 7 -7 42.43 3.25 0 7 -7 39.72 3.05 0 -7 7 38.35 3.24 0 7 -7 37.86 3.23 0 7 -7 35.56 3.55 0 -7 7 43.47 3.22 0 7 7 44.34 3.01 0 7 -7 48.29 3.01 0 7 7 41.27 2.82 0 7 7 47.84 3.36 0 7 7 42.46 2.99 0 7 -9 28.59 2.33 0 -7 9 28.49 2.58 0 7 -9 24.00 2.05 0 7 9 26.92 2.23 0 -7 9 24.31 2.11 0 7 -9 22.18 2.89 0 -7 9 26.77 2.58 0 7 -9 23.29 2.51 0 7 9 26.66 2.38 0 7 -9 21.93 2.39 0 -7 -9 21.64 2.63 0 7 9 24.76 2.21 0 7 -11 255.69 15.36 0 7 11 275.26 14.63 0 7 11 272.53 14.46 0 7 -11 277.31 14.85 0 -7 11 287.19 15.04 0 7 -11 286.92 14.72 0 -7 11 283.91 15.03 0 7 -11 284.95 14.39 0 7 11 301.32 14.89 0 7 11 287.19 14.50 0 7 -11 279.45 14.56 0 -7 -11 285.92 15.19 0 -7 13 27.96 3.07 0 7 -13 31.85 2.43 0 7 -13 25.88 3.24 0 7 -13 33.79 2.65 0 7 13 25.57 2.56 0 7 13 33.25 2.89 0 7 13 28.99 2.44 0 -7 -13 27.00 3.05 0 7 13 25.23 2.32 0 7 -13 29.92 2.91 0 7 -13 30.77 2.82 0 -7 13 31.43 3.12 0 7 -15 1.38 1.89 0 7 15 1.15 1.32 0 7 -15 6.11 1.82 0 7 -15 5.03 1.55 0 -7 15 3.07 1.95 0 7 15 2.78 1.50 0 7 -15 5.47 1.78 0 -7 -15 4.34 2.18 0 7 15 1.16 1.36 0 7 15 5.51 2.02 0 -7 15 5.65 1.95 0 7 -15 3.80 2.29 0 7 -17 2.46 2.22 0 -7 17 3.79 2.39 0 -7 -17 5.39 2.26 0 7 17 7.59 1.80 0 -7 17 6.91 2.44 0 7 -17 7.35 2.02 0 -7 17 8.92 1.73 0 7 -17 6.54 2.18 0 7 17 12.14 2.16 0 7 17 6.67 2.20 0 7 -17 8.66 2.04 0 7 19 300.75 15.42 0 7 -19 324.44 15.74 0 7 19 309.58 15.72 0 7 -19 282.91 15.82 0 7 -19 302.20 15.74 0 -7 19 286.25 16.40 0 -7 19 294.49 16.46 0 -7 19 284.31 15.47 0 7 -19 283.53 16.25 0 -7 -19 298.87 16.11 0 7 19 317.37 15.93 0 7 -19 279.31 15.20 0 -7 21 17.32 3.15 0 7 -21 20.58 2.17 0 7 21 16.66 2.70 0 7 -21 14.92 2.93 0 7 -21 19.98 2.72 0 7 -21 21.55 2.59 0 -7 -21 19.29 2.82 0 7 21 13.30 2.23 0 7 21 17.23 2.52 0 -7 21 16.24 3.15 0 7 -23 27.40 2.65 0 7 -23 24.74 3.31 0 -7 -23 29.22 3.31 0 7 -23 32.16 3.18 0 -7 23 22.54 3.54 0 7 23 26.78 3.03 0 7 -23 27.53 3.15 0 7 23 30.04 3.20 0 7 23 25.54 2.75 0 -7 23 29.93 3.73 0 7 -25 -0.68 1.77 0 7 -25 0.70 2.08 0 -7 25 2.95 2.58 0 -7 -25 -0.26 2.17 0 7 25 1.60 1.77 0 7 25 2.84 2.18 0 7 -25 -1.53 2.25 0 7 25 1.06 1.97 0 -7 25 0.33 2.57 0 7 -25 1.64 2.26 0 7 -27 112.20 6.94 0 -7 27 102.53 7.56 0 7 27 90.90 6.26 0 7 -27 96.07 7.11 0 7 -27 110.60 6.39 0 -7 -27 100.82 7.02 0 7 27 105.01 6.68 0 -7 27 111.06 7.73 0 7 27 101.64 6.77 0 7 -27 109.26 7.02 0 7 -29 -4.81 2.99 0 7 29 1.38 2.25 0 7 29 -0.23 2.30 0 7 -29 0.12 2.42 0 -7 29 0.34 2.71 0 -7 -29 1.60 2.49 0 7 -29 -1.97 2.16 0 -7 29 1.54 2.75 0 7 -29 1.72 2.20 0 -7 31 -0.17 2.87 0 7 31 -0.46 2.45 0 7 -31 3.06 2.16 0 7 -31 -2.51 2.96 0 -7 -31 1.36 2.43 0 -7 31 -0.51 2.75 0 7 31 0.12 2.04 0 7 -31 0.74 2.30 0 7 -31 -1.19 2.03 0 -7 33 34.73 4.40 0 -7 33 38.95 4.42 0 7 33 23.43 3.39 0 7 -33 30.39 3.94 0 -7 -33 32.26 3.86 0 7 -33 34.77 3.39 0 7 33 29.49 3.76 0 7 -33 37.50 3.95 0 7 -33 31.79 3.82 0 -7 35 99.20 7.17 0 7 -35 86.88 6.67 0 -7 -35 81.73 6.45 0 -7 35 107.48 7.27 0 7 -35 79.81 6.50 0 7 -35 90.36 6.04 0 7 35 75.04 6.34 0 7 -35 95.00 6.67 0 -7 -37 4.74 2.43 0 7 -37 3.22 2.86 0 7 -37 -1.43 2.65 0 -7 37 6.83 2.95 0 7 -37 0.66 2.43 0 7 -37 4.75 2.35 0 7 37 2.65 2.97 0 -7 37 4.34 2.70 0 -7 39 10.27 3.00 0 7 39 7.08 2.94 0 7 -39 12.08 3.16 0 -7 -39 9.92 2.79 0 7 -39 8.61 3.04 0 -7 39 9.23 3.17 0 7 -41 0.88 2.80 0 -7 -41 5.62 2.58 0 7 41 0.48 2.96 0 7 -41 6.51 2.96 0 -7 41 5.42 2.76 0 -7 41 8.24 3.04 0 7 43 18.75 3.92 0 -7 -43 21.19 3.40 0 -7 43 26.66 4.00 0 -7 43 26.80 3.93 0 8 0 9.89 1.95 0 8 0 8.12 2.30 0 8 0 5.10 2.06 0 -8 0 9.17 2.09 0 8 0 2.34 1.87 0 8 2 544.57 26.86 0 8 -2 504.59 26.85 0 -8 -2 517.92 26.70 0 8 2 596.06 27.09 0 8 2 545.65 26.85 0 8 2 491.88 26.74 0 8 -2 539.87 26.69 0 8 -2 522.29 26.86 0 -8 2 567.60 26.83 0 8 -2 494.06 27.02 0 8 -4 29.99 2.73 0 8 4 24.13 2.57 0 8 -4 27.45 3.03 0 8 4 27.99 2.76 0 8 4 31.53 3.00 0 8 -4 23.32 3.02 0 -8 -4 29.84 2.89 0 8 -4 19.53 2.93 0 -8 4 33.25 2.85 0 8 4 24.31 2.73 0 8 -6 234.02 15.08 0 8 6 308.55 15.28 0 8 6 301.26 15.06 0 -8 6 296.71 14.98 0 -8 -6 285.86 15.33 0 8 6 295.45 15.04 0 8 -6 260.08 15.58 0 8 6 338.78 15.46 0 8 -6 296.47 15.05 0 8 -6 279.20 15.26 0 8 -6 273.90 15.23 0 8 8 6.54 2.06 0 8 -8 7.68 2.46 0 8 -8 3.68 2.03 0 -8 8 5.80 1.67 0 8 8 5.51 1.66 0 8 -8 2.49 2.07 0 8 -8 0.85 2.01 0 8 -8 7.08 2.04 0 8 8 7.37 1.66 0 8 8 8.48 1.90 0 -8 8 7.51 1.96 0 -8 -8 3.11 2.05 0 -8 8 8.39 1.94 0 8 -10 300.76 15.72 0 8 10 302.10 15.49 0 -8 10 301.93 15.91 0 8 10 333.19 16.00 0 8 10 313.76 15.67 0 -8 10 299.43 15.91 0 8 -10 265.96 16.33 0 8 -10 279.65 15.84 0 -8 -10 273.23 16.05 0 8 10 305.99 15.52 0 8 12 275.89 14.16 0 8 -12 284.30 14.10 0 8 12 264.82 13.94 0 8 -12 241.54 14.88 0 8 -12 273.76 14.30 0 8 -12 261.90 14.37 0 -8 -12 253.09 14.70 0 8 12 251.66 13.89 0 8 12 301.94 14.52 0 -8 12 266.28 14.56 0 -8 12 265.14 14.56 0 -8 14 54.26 4.66 0 -8 -14 56.65 4.67 0 8 -14 51.33 4.13 0 8 14 56.60 3.98 0 8 14 61.15 4.40 0 8 -14 45.98 4.39 0 8 -14 47.48 4.75 0 8 -14 58.62 4.09 0 -8 14 60.09 4.60 0 8 16 5.86 1.72 0 8 -16 2.77 2.12 0 8 16 6.13 2.49 0 8 -16 3.17 2.27 0 -8 16 5.72 2.54 0 8 16 9.43 2.24 0 8 -16 2.63 1.95 0 -8 16 6.79 2.51 0 -8 -16 3.40 2.37 0 -8 18 283.71 16.23 0 8 18 306.62 15.84 0 8 -18 305.97 15.43 0 -8 -18 291.74 16.02 0 8 -18 283.94 15.55 0 8 18 306.67 15.59 0 8 -18 267.99 16.14 0 -8 18 272.88 16.07 0 8 18 287.54 15.25 0 8 20 133.72 8.09 0 8 20 155.49 8.56 0 8 -20 157.87 8.47 0 -8 -20 148.00 8.97 0 8 20 152.93 8.78 0 -8 20 133.98 9.11 0 -8 20 136.22 9.26 0 8 -20 136.27 8.48 0 8 -20 124.73 8.93 0 -8 22 -1.03 2.58 0 8 -22 -0.69 1.96 0 8 22 -2.43 2.30 0 -8 -22 -0.55 2.19 0 8 22 -0.58 1.80 0 8 22 -2.12 2.44 0 8 -22 0.15 2.26 0 -8 22 1.18 2.63 0 8 -22 -1.55 2.25 0 -8 24 37.51 4.63 0 8 -24 35.53 3.74 0 8 -24 32.58 3.84 0 -8 -24 37.24 4.00 0 -8 24 38.74 4.59 0 8 -24 31.49 3.52 0 8 24 33.06 3.56 0 8 24 37.64 3.86 0 8 26 79.48 5.71 0 -8 -26 80.40 6.11 0 -8 26 80.11 6.70 0 8 -26 74.62 6.07 0 8 -26 91.25 5.90 0 8 -26 78.32 5.91 0 8 26 78.52 5.94 0 -8 26 81.18 6.67 0 -8 -28 149.01 9.43 0 8 -28 142.24 9.45 0 8 28 139.98 8.88 0 -8 28 163.72 10.26 0 8 -28 168.66 9.22 0 -8 28 150.25 10.07 0 8 28 141.19 9.13 0 8 -28 146.26 9.28 0 8 -30 1.11 2.49 0 8 -30 -1.06 2.74 0 -8 30 4.95 3.12 0 -8 -30 4.32 2.57 0 8 30 0.12 2.38 0 8 30 3.86 2.44 0 -8 30 5.04 3.10 0 8 -30 8.39 2.57 0 -8 32 71.10 6.14 0 8 32 57.03 5.07 0 8 -32 57.65 5.41 0 8 -32 58.46 5.35 0 -8 -32 57.52 5.19 0 -8 32 67.66 6.06 0 8 -32 71.42 5.45 0 8 32 62.81 5.29 0 8 -34 12.44 2.94 0 8 34 6.33 2.78 0 8 -34 0.85 2.92 0 8 -34 7.79 2.69 0 -8 34 7.08 3.35 0 8 34 7.13 2.77 0 -8 34 4.75 3.04 0 -8 -34 7.98 2.68 0 -8 36 30.10 4.22 0 8 36 25.15 3.60 0 8 -36 30.60 3.89 0 -8 -36 23.34 3.49 0 8 -36 23.35 3.47 0 -8 36 29.86 4.21 0 8 -36 23.88 3.66 0 -8 -38 11.79 2.80 0 8 -38 8.47 2.70 0 -8 38 5.84 2.95 0 -8 38 10.89 3.36 0 8 -38 8.50 2.86 0 8 38 6.84 2.85 0 8 -38 9.31 3.00 0 8 40 28.27 4.01 0 8 -40 36.09 4.35 0 -8 40 37.70 4.51 0 -8 -40 35.54 4.01 0 -8 40 29.40 4.24 0 8 -40 33.89 4.29 0 9 1 32.78 2.92 0 9 1 34.79 3.11 0 9 -1 29.82 3.06 0 9 -1 31.56 2.92 0 9 1 30.81 2.97 0 9 -1 27.78 2.93 0 9 -1 27.80 2.87 0 9 1 27.17 2.78 0 -9 3 145.51 8.03 0 9 -3 121.43 8.15 0 9 -3 139.03 8.08 0 9 3 141.55 8.01 0 9 3 136.57 8.02 0 9 -3 130.52 8.06 0 9 3 156.83 8.33 0 9 -5 17.07 2.60 0 9 5 34.96 3.00 0 9 -5 26.42 2.83 0 -9 5 30.05 2.76 0 -9 -5 24.08 2.75 0 9 5 27.19 2.76 0 9 5 29.78 2.82 0 9 5 31.66 3.11 0 9 -5 28.18 2.67 0 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289.34 13.72 2 -3 -11 254.47 13.42 2 3 -11 280.92 13.80 -2 3 11 280.61 13.56 2 3 -11 274.42 13.69 -2 -3 11 282.17 13.58 2 3 -11 285.40 13.63 2 -3 -11 264.59 13.27 -2 -3 11 314.35 13.75 2 3 -11 306.67 13.77 2 -3 -11 270.41 13.61 2 3 -11 293.82 14.21 -2 3 11 294.08 13.81 -2 3 11 303.98 13.78 2 3 -11 322.62 13.63 -2 -3 11 268.30 13.69 -2 -3 11 270.77 13.99 2 -3 -11 262.47 13.53 -2 3 11 241.26 13.18 2 -3 -11 307.80 14.15 2 3 -11 287.70 13.54 2 3 -11 281.58 13.44 -2 -3 11 276.81 13.99 -2 3 11 286.75 13.59 2 -3 -9 38.83 2.29 -2 3 9 46.44 2.52 -2 3 9 51.88 2.85 2 -3 -9 47.86 2.65 2 -3 -9 45.10 2.58 2 3 -9 50.50 2.76 2 -3 -9 42.50 2.48 -2 -3 9 50.78 2.97 -2 -3 9 45.16 2.77 -2 -3 9 46.12 2.92 2 3 -9 49.65 2.58 2 3 -9 48.16 2.73 -2 -3 9 51.96 2.74 2 3 -9 48.92 3.19 -2 3 9 46.84 2.53 -2 3 9 54.10 2.85 2 3 -9 56.11 2.70 -2 -3 9 45.99 2.62 2 3 -9 48.48 2.55 -2 3 9 41.49 2.31 -2 -3 9 44.96 2.58 2 -3 -9 43.95 2.50 -2 3 9 52.41 2.62 2 3 -9 52.06 2.88 -2 3 9 45.88 2.62 -2 3 9 39.38 2.27 2 3 -9 48.25 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1628.41 85.90 4 -4 -6 1778.18 86.13 4 4 -6 1953.91 86.43 -4 -4 6 1893.50 86.57 -4 4 6 1738.01 86.52 4 4 -6 1873.08 86.64 -4 -4 6 1759.11 86.19 4 4 -6 1733.40 86.01 -4 4 6 2055.23 86.48 -4 -4 6 2004.88 86.61 -4 -4 6 1866.06 86.59 -4 -4 6 2018.12 86.48 -4 4 6 1847.93 86.15 4 4 -6 1869.90 86.38 -4 4 6 1891.95 86.16 -4 4 6 1794.02 86.22 4 4 -6 1359.05 86.13 4 4 -6 1846.44 86.88 4 4 -6 1997.62 86.34 4 -4 -6 1987.19 86.47 -4 -4 6 1743.60 85.99 -4 4 6 2013.07 86.56 -4 -4 6 1917.54 86.55 4 4 -6 1936.18 86.61 -4 4 6 1701.79 86.11 4 4 -6 1634.24 86.02 -4 4 6 1742.71 86.18 -4 -4 6 1885.14 86.44 -4 -4 6 1598.30 86.05 -4 -4 4 400.85 20.33 4 4 -4 472.12 20.95 -4 4 4 428.48 20.51 4 -4 -4 459.58 20.75 -4 -4 4 390.78 20.44 4 4 -4 447.27 20.92 -4 4 4 461.52 20.72 4 4 -4 420.70 21.08 -4 -4 4 474.38 20.73 -4 4 4 416.83 20.76 -4 4 4 407.53 20.48 -4 -4 4 456.79 20.87 -4 -4 4 485.25 21.09 4 4 -4 419.43 20.39 -4 4 4 436.99 20.55 4 4 -4 411.27 20.30 4 4 -4 481.91 20.97 -4 4 4 484.98 20.65 4 4 -4 277.20 20.47 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47.72 2.60 4 4 0 43.08 2.73 4 -4 0 38.52 2.59 -4 4 0 48.95 2.59 -4 4 0 47.31 2.49 -4 4 0 40.45 2.46 -4 4 0 39.97 2.43 4 4 0 40.67 2.18 4 4 0 40.15 2.73 -4 4 0 42.78 2.41 4 -4 0 46.28 2.55 4 4 0 42.10 2.75 4 4 0 36.67 2.05 -4 -4 -2 1674.11 63.99 -4 4 -2 1723.85 64.03 4 -4 2 1594.26 63.96 4 4 2 1693.13 64.13 -4 4 -2 1590.81 63.85 -4 -4 -2 1480.38 63.95 -4 -4 -2 1663.79 63.98 4 4 2 1349.04 63.39 -4 -4 -2 1657.78 64.13 4 4 2 1598.88 63.83 4 -4 2 1472.74 63.87 -4 4 -2 1533.38 63.94 -4 4 -2 1439.69 63.78 -4 4 -2 1633.68 63.80 -4 -4 -2 1523.22 63.70 4 4 2 1594.42 64.07 4 4 2 1644.49 64.09 4 4 2 1618.57 64.07 -4 4 -2 1519.98 64.00 -4 4 -2 1512.53 63.89 -4 -4 -2 1625.49 64.09 4 -4 2 1522.50 63.88 -4 4 -2 1600.01 63.96 4 -4 2 1565.52 63.99 4 4 2 1202.81 63.36 -4 4 -2 1492.50 63.81 4 4 2 1518.84 63.74 -4 4 -2 1825.45 64.07 -4 4 -4 444.98 21.23 -4 -4 -4 450.38 21.22 4 4 4 458.81 21.11 4 -4 4 448.04 21.20 -4 -4 -4 429.58 21.11 -4 4 -4 434.88 21.07 -4 4 -4 457.47 21.30 4 4 4 438.06 21.22 4 4 4 390.91 20.97 -4 -4 -4 438.78 21.12 -4 -4 -4 418.91 21.21 4 4 4 444.18 21.04 4 4 4 460.64 21.28 -4 4 -4 436.40 21.21 4 -4 4 440.82 21.24 -4 4 -4 458.51 21.22 -4 4 -4 400.54 21.16 4 4 4 444.44 21.17 4 -4 4 417.25 21.20 -4 -4 -4 422.12 21.25 -4 4 -4 412.93 21.05 -4 4 -4 462.08 21.22 -4 -4 -4 375.06 20.82 -4 4 -4 415.19 21.05 -4 4 -4 387.21 20.90 4 -4 4 422.19 21.19 -4 4 -4 405.73 20.93 4 4 4 446.15 21.23 -4 4 -6 139.77 7.37 -4 -4 -6 146.09 7.27 -4 4 -6 151.54 7.21 4 -4 6 146.75 7.42 4 4 6 146.21 7.38 -4 4 -6 142.96 7.25 4 4 6 140.98 7.24 -4 -4 -6 125.70 6.90 4 4 6 153.16 7.45 -4 -4 -6 137.02 7.26 4 4 6 126.80 6.99 -4 -4 -6 144.02 7.26 -4 4 -6 133.64 7.06 -4 4 -6 135.51 7.13 -4 4 -6 132.81 7.38 -4 -4 -6 152.62 7.34 4 4 6 138.88 7.22 -4 4 -6 158.07 7.42 -4 4 -6 147.61 7.44 -4 4 -6 143.64 7.20 4 4 6 152.70 7.30 -4 4 -6 121.60 6.99 -4 -4 -6 144.16 7.44 4 4 6 149.65 7.36 4 4 6 149.28 7.39 -4 4 -6 148.43 7.42 -4 4 -6 157.61 7.55 4 4 6 114.73 6.87 4 -4 6 144.07 7.51 -4 -4 -6 146.43 7.44 4 -4 6 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4.74 0.77 4 5 5 3.62 0.90 -4 5 -5 4.08 0.87 -4 5 -5 3.06 0.66 -4 5 -5 5.16 1.06 4 -5 5 2.75 1.02 -4 5 -5 1.50 0.58 4 -5 5 3.66 1.02 -4 5 -5 2.53 0.76 -4 5 -5 3.70 0.60 -4 5 -5 2.25 0.79 -4 5 -5 5.23 0.82 -4 5 -5 2.47 0.80 -4 -5 -5 2.26 0.63 -4 -5 -5 2.62 0.82 -4 -5 -5 2.64 1.12 -4 5 -5 2.05 1.11 4 5 5 3.28 1.08 -4 -5 -5 3.07 1.01 -4 5 -5 4.98 0.82 4 5 5 2.77 0.98 -4 -5 -5 1.85 0.43 4 -5 7 79.83 4.48 4 5 7 71.95 4.33 4 5 7 76.46 4.22 -4 -5 -7 71.66 4.42 4 -5 7 75.33 4.52 4 5 7 66.19 3.91 -4 -5 -7 76.17 4.32 -4 5 -7 76.63 4.13 -4 5 -7 71.76 4.07 -4 5 -7 75.28 4.05 -4 5 -7 63.56 3.91 4 5 7 79.71 4.47 4 -5 7 74.16 4.49 -4 5 -7 65.40 4.33 -4 -5 -7 80.64 4.58 -4 5 -7 82.80 4.53 4 5 7 75.32 4.37 -4 5 -7 75.75 4.39 -4 5 -9 23.12 2.06 4 5 9 18.53 1.81 -4 -5 -9 18.02 2.02 -4 -5 -9 22.58 2.04 -4 5 -9 19.18 1.49 -4 -5 -9 16.33 1.64 -4 5 -9 15.54 1.53 4 -5 9 22.06 2.14 4 5 9 19.42 1.81 4 5 9 16.05 1.93 -4 5 -9 15.88 1.48 4 5 9 19.22 1.60 4 -5 9 22.60 2.16 -4 5 -9 18.69 1.91 -4 5 -9 23.82 2.14 4 5 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2.06 7 6 -5 11.40 1.96 7 -6 -5 12.66 1.84 -7 6 5 10.22 1.42 -7 6 5 12.97 1.63 -7 -6 5 14.56 2.02 -7 6 5 14.82 1.79 7 -6 -5 11.70 1.76 7 6 -3 123.12 7.20 7 6 -3 122.31 7.14 7 -6 -3 123.56 6.67 -7 6 3 120.48 6.60 7 6 -3 125.69 7.09 -7 6 3 116.62 6.56 -7 6 3 126.33 6.72 7 -6 -3 125.26 6.95 -7 6 3 122.09 7.23 -7 -6 3 135.44 7.03 -7 6 3 115.40 6.58 -7 6 3 124.92 6.84 7 -6 -3 109.99 6.87 7 6 -1 140.25 7.55 7 -6 -1 137.62 7.22 -7 6 1 135.67 7.14 7 -6 -1 125.89 7.02 7 6 -1 126.26 7.54 -7 -6 1 131.34 7.21 -7 6 1 135.63 7.39 7 6 -1 136.13 7.55 -7 6 1 128.10 7.59 -7 6 1 124.16 7.15 7 6 -1 141.76 7.56 7 -6 -1 136.81 7.41 7 -6 -1 128.42 7.01 -7 -6 1 143.59 7.51 -7 6 1 129.78 7.27 7 -6 -1 121.38 7.36 7 -6 1 242.98 12.46 7 -6 1 245.52 12.61 7 6 1 262.27 12.89 7 6 1 228.69 12.67 7 -6 1 246.78 12.48 7 -6 1 258.62 12.79 7 6 1 248.36 12.87 -7 -6 -1 242.30 12.68 -7 6 -1 231.57 12.76 -7 -6 -1 261.77 12.89 -7 6 -1 246.10 12.69 7 6 1 264.65 12.92 -7 6 -1 233.03 12.52 7 -6 1 227.37 12.71 -7 6 -1 220.57 12.43 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121.60 8.20 10 -2 0 149.11 7.94 -10 2 0 194.76 8.43 -10 2 0 148.52 7.92 10 -2 0 144.56 8.27 10 2 0 163.20 8.24 -10 -2 0 187.48 8.54 10 2 0 180.21 8.35 -10 2 0 179.07 8.59 10 2 0 145.78 8.17 -10 2 0 184.43 8.62 -10 2 0 198.22 8.53 10 2 0 163.69 8.32 -10 2 0 157.98 8.06 -10 -2 0 168.17 8.51 10 2 0 191.96 8.41 10 2 0 191.52 8.34 -10 2 0 152.24 8.65 10 -2 0 190.36 8.82 10 -2 0 141.84 8.27 10 2 0 165.36 8.41 10 2 0 152.26 8.12 10 -2 0 172.91 8.59 -10 -2 0 177.30 8.39 10 -2 0 176.92 8.63 -10 2 0 167.57 8.07 -10 -2 0 126.27 8.04 10 2 2 152.30 7.83 -10 -2 -2 135.97 7.52 10 2 2 158.35 7.87 -10 -2 -2 162.32 7.79 -10 2 -2 125.02 7.69 -10 -2 -2 174.72 7.81 10 -2 2 134.04 7.40 -10 2 -2 170.89 8.01 10 -2 2 158.79 7.58 10 -2 2 167.73 8.09 -10 2 -2 141.14 7.43 -10 -2 -2 150.08 7.70 10 2 2 138.77 7.58 10 2 2 155.89 7.78 -10 -2 -2 162.99 7.85 10 -2 2 146.05 7.84 10 2 2 146.91 7.70 -10 -2 -2 163.73 7.92 -10 -2 -2 137.86 7.75 -10 2 -2 167.93 7.93 -10 2 -2 166.55 8.02 10 2 2 170.85 7.83 -10 2 -2 146.52 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3.19 31 4 -1 15.78 3.41 31 -4 -1 19.37 3.32 -31 4 1 21.17 3.46 -31 4 1 17.01 3.52 31 -4 1 -3.77 2.94 31 4 1 0.16 2.33 31 4 1 -0.63 2.52 31 -4 1 -4.00 2.67 -31 4 -1 1.58 2.56 -31 4 -1 -1.46 2.67 31 -4 3 0.16 2.58 31 4 3 2.99 2.34 31 4 3 4.68 2.62 31 -4 3 0.32 2.35 -31 -4 -3 2.29 2.54 -31 4 -3 -1.38 2.79 -31 4 -3 3.53 2.65 31 -4 5 2.84 2.48 31 4 5 4.03 2.48 31 4 5 4.17 2.69 -31 4 -5 4.45 2.73 -31 -4 -5 6.51 2.67 -31 4 -5 4.14 2.58 31 -4 7 1.40 2.35 31 4 7 -0.15 2.44 -31 4 -7 -0.68 2.72 -31 -4 -7 0.50 2.41 -31 4 -7 0.34 2.45 31 -4 9 0.62 2.39 31 4 9 0.60 2.39 -31 4 -9 -1.68 2.74 -31 -4 -9 -2.44 2.53 -31 4 -9 0.82 2.46 31 -4 11 8.33 2.82 31 4 11 10.45 3.01 -31 4 -11 9.48 2.99 -31 -4 -11 13.56 2.94 -31 4 -11 9.35 2.85 -31 4 -13 18.28 3.33 31 -5 -12 1.47 2.29 -31 5 10 10.22 3.18 31 -5 -10 10.83 2.86 31 5 -8 0.19 2.73 31 -5 -8 0.36 2.66 -31 5 8 1.00 2.77 -31 -5 8 0.63 2.84 31 -5 -8 0.17 2.20 31 -5 -6 46.77 5.02 31 5 -6 41.83 4.83 31 5 -6 49.66 4.88 31 -5 -6 43.73 4.66 -31 5 6 47.85 4.96 -31 5 6 40.35 4.99 -31 -5 6 44.61 4.91 -31 5 4 4.66 3.00 31 -5 -4 4.83 2.84 31 5 -4 6.62 3.01 31 5 -4 5.18 2.67 31 -5 -4 5.15 2.70 -31 5 4 7.35 2.89 -31 5 4 6.17 3.08 -31 -5 4 6.58 2.84 -31 5 2 -1.44 2.90 31 -5 -2 0.87 2.49 31 5 -2 1.67 2.51 31 5 -2 2.83 2.69 31 -5 -2 0.17 2.51 -31 5 2 0.18 2.60 -31 5 2 -2.70 2.93 -31 -5 2 2.77 2.53 -31 5 0 -5.21 3.20 31 -5 0 -0.68 2.52 31 5 0 4.49 2.80 31 5 0 2.81 2.86 31 -5 0 -0.50 2.54 -31 5 0 0.72 2.49 -31 5 0 0.93 2.66 -31 5 -2 38.78 4.69 31 -5 2 31.76 4.23 31 5 2 42.14 4.37 31 5 2 38.64 4.48 31 -5 2 32.52 4.18 -31 5 -2 36.43 4.49 -31 5 -2 36.34 4.54 -31 5 -4 -0.36 2.99 31 -5 4 1.14 2.60 31 5 4 3.85 2.88 31 -5 4 3.61 2.59 -31 5 -4 3.66 2.79 -31 5 -4 4.73 2.84 -31 5 -6 -1.08 3.22 31 -5 6 0.64 2.54 31 5 6 -1.26 2.76 31 -5 6 1.96 2.28 -31 -5 -6 -1.37 2.50 -31 5 -6 -1.02 2.57 -31 5 -8 -2.87 3.19 -31 5 -8 -1.52 3.15 31 -5 8 0.82 2.29 -31 -5 -8 1.50 2.47 -31 5 -8 3.49 2.79 -31 5 -10 33.41 4.40 -31 5 -10 37.20 4.72 31 -6 -3 3.06 2.79 31 6 -3 0.87 2.47 31 -6 -1 -4.90 2.64 31 6 -1 -2.48 2.80 -31 -6 -1 8.01 2.80 32 0 -16 -2.97 3.20 32 0 -14 8.64 3.22 -32 0 14 6.20 3.72 32 0 -12 26.80 4.15 -32 0 12 20.37 4.32 32 0 -10 12.01 3.24 32 0 -8 -0.73 2.81 -32 0 8 -3.23 3.26 32 0 -6 29.91 3.93 -32 0 6 23.56 4.05 32 0 -4 1.53 2.45 -32 0 4 0.21 2.94 -32 0 2 18.69 3.78 -32 0 0 -1.92 2.80 -32 0 -2 51.22 5.18 -32 0 -2 64.19 5.66 -32 0 -4 -0.68 2.32 -32 0 -4 -1.26 2.98 -32 0 -6 4.32 2.67 -32 0 -6 5.23 2.76 -32 0 -8 1.15 2.28 -32 0 -8 -2.90 3.07 -32 0 -10 28.46 3.72 -32 0 -10 20.17 3.54 -32 0 -12 -0.64 2.30 -32 0 -12 -0.16 2.65 32 0 14 4.07 2.44 -32 0 -14 0.47 2.67 32 0 16 0.14 2.34 32 -1 -17 -3.82 3.28 32 -1 -15 11.17 3.38 32 1 -15 11.76 3.30 -32 -1 15 10.94 3.99 -32 1 15 11.90 4.01 32 -1 -13 1.76 2.78 32 1 -13 -0.58 2.63 -32 -1 13 -2.45 3.77 -32 1 13 -2.89 3.76 32 -1 -11 37.48 4.70 32 1 -11 38.80 4.76 -32 1 11 35.42 4.98 -32 -1 11 40.19 5.23 32 -1 -9 -0.56 2.77 32 1 -9 0.37 2.65 -32 1 9 4.35 3.15 -32 -1 9 1.08 2.99 32 1 -7 14.76 3.33 -32 1 7 8.30 3.24 32 1 -5 24.13 3.92 -32 -1 5 30.97 4.35 -32 1 5 27.14 4.43 32 1 -3 17.76 3.58 -32 -1 3 27.07 4.21 -32 1 3 19.59 3.85 32 1 -1 -0.81 2.35 -32 1 1 -3.82 2.78 -32 -1 1 -2.15 3.01 -32 1 1 -1.56 3.05 -32 1 -1 10.09 3.09 -32 -1 -1 4.92 3.04 -32 1 -1 8.32 2.99 32 1 3 47.29 4.70 -32 1 -3 46.15 4.89 -32 1 -3 51.89 5.10 -32 -1 -3 47.33 5.16 -32 1 -5 14.90 3.06 -32 -1 -5 9.06 3.25 -32 1 -5 16.63 3.32 -32 -1 -7 9.76 2.81 -32 1 -7 3.83 2.64 -32 -1 -7 3.11 2.75 -32 1 -7 3.61 2.80 -32 -1 -9 9.26 2.91 -32 1 -9 7.57 2.68 -32 -1 -9 2.87 2.71 -32 1 -9 2.18 2.71 32 -1 11 45.12 4.48 -32 1 -11 46.68 4.66 -32 -1 -11 42.99 4.47 -32 -1 -11 42.69 4.56 -32 1 -11 39.14 4.55 32 -1 13 10.67 2.79 -32 -1 -13 11.85 2.88 -32 1 -13 13.26 3.12 -32 1 -13 12.21 3.15 32 -1 15 2.52 2.49 32 2 -12 -0.19 2.80 -32 2 12 0.22 2.92 -32 -2 12 -0.74 3.68 32 2 -10 -0.94 2.67 -32 2 10 -1.32 2.73 -32 -2 10 -1.83 3.48 32 2 -8 -0.37 2.81 -32 2 8 3.24 2.97 -32 -2 8 4.44 3.03 32 2 -6 1.07 2.82 -32 2 6 0.64 2.89 32 2 -4 0.86 2.75 -32 2 4 -2.65 2.73 -32 2 4 -2.26 3.17 32 2 -2 -0.50 2.40 -32 2 2 -2.22 2.80 -32 -2 2 -2.79 3.10 -32 2 2 -1.78 2.88 32 2 0 3.84 2.40 -32 2 0 0.90 2.77 -32 -2 0 1.74 2.77 -32 2 0 -0.19 2.75 32 2 2 -0.15 2.33 32 2 2 2.93 2.69 -32 2 -2 -0.89 2.67 -32 -2 -2 0.75 2.62 -32 2 -2 -0.74 2.79 32 2 4 -1.83 2.62 -32 2 -4 -1.21 2.76 -32 -2 -4 -0.72 2.77 -32 2 -4 -2.52 2.99 32 2 6 0.76 2.41 -32 2 -6 0.17 2.58 -32 -2 -6 -1.06 2.73 -32 2 -6 1.92 2.50 32 -2 8 4.91 2.69 32 2 8 8.56 2.78 -32 2 -8 4.85 2.86 -32 -2 -8 9.75 2.96 -32 2 -8 6.28 2.74 32 -2 10 11.26 2.98 -32 -2 -10 10.83 2.90 -32 2 -10 13.24 3.16 -32 -2 -10 13.53 3.39 -32 2 -10 16.30 3.24 32 -2 12 3.48 2.53 -32 -2 -12 -0.62 2.31 32 -3 -13 -0.19 2.71 32 -3 -11 0.55 2.75 -32 3 11 3.54 3.10 -32 -3 11 1.92 3.31 32 3 -9 10.39 3.29 32 -3 -9 13.22 3.22 -32 3 9 7.22 3.47 -32 -3 9 13.56 3.72 32 3 -7 5.51 3.01 -32 3 7 8.66 2.99 -32 3 7 5.78 3.34 -32 -3 7 4.71 3.05 32 3 -5 2.84 2.56 -32 3 5 0.96 2.71 -32 3 5 1.05 3.15 -32 -3 5 3.59 2.76 32 3 -3 3.42 2.55 -32 3 3 2.26 2.68 -32 3 3 1.42 2.77 32 3 -1 8.91 2.98 32 3 -1 9.66 2.96 -32 3 1 9.03 3.32 -32 3 1 7.22 3.04 32 3 1 9.84 2.80 32 3 1 13.21 3.14 -32 3 -1 3.61 2.76 -32 -3 -1 7.23 3.21 -32 3 -1 11.10 3.23 32 -3 3 2.27 2.43 32 3 3 4.44 2.50 32 3 3 5.30 2.77 -32 3 -3 1.59 2.80 -32 -3 -3 1.47 2.58 -32 3 -3 3.30 2.82 32 -3 5 2.23 2.58 32 3 5 2.96 2.24 32 3 5 0.15 2.42 -32 3 -5 1.92 2.67 -32 -3 -5 -0.71 2.56 -32 3 -5 2.48 2.62 32 -3 7 0.94 2.46 32 3 7 3.36 2.59 -32 3 -7 -0.86 2.66 -32 -3 -7 4.16 2.77 -32 3 -7 1.72 2.60 32 -3 9 2.49 2.63 32 3 9 4.37 2.61 -32 -3 -9 3.21 2.59 -32 3 -9 4.54 2.68 -32 4 10 4.54 2.89 32 -4 -8 2.50 2.61 -32 4 8 1.82 2.56 -32 -4 8 7.29 3.30 32 4 -6 0.73 2.68 32 -4 -6 2.95 2.56 -32 4 6 1.18 2.56 -32 -4 6 -0.40 2.64 32 4 -4 -1.77 2.80 32 4 -4 -4.25 3.06 32 -4 -4 0.17 2.30 -32 4 4 0.19 2.60 -32 -4 4 0.19 2.51 32 -4 -2 0.71 2.70 32 4 -2 6.47 2.92 32 4 -2 4.08 2.79 32 -4 -2 4.66 2.54 -32 4 2 3.57 2.73 -32 4 2 8.37 3.29 32 -4 0 9.44 3.07 32 4 0 7.20 2.71 32 4 0 10.42 3.20 32 -4 0 8.38 2.83 -32 4 0 6.43 3.06 -32 4 0 8.28 3.00 32 -4 2 10.88 3.04 32 4 2 15.74 3.07 32 4 2 9.36 2.98 -32 4 -2 10.65 3.20 -32 4 -2 12.63 3.18 32 -4 4 -2.95 2.69 32 4 4 -0.91 2.30 32 4 4 -1.59 2.64 -32 -4 -4 -1.45 2.72 -32 -4 -6 2.11 2.49 -32 5 3 6.96 3.11 -32 5 1 -6.22 3.47 -32 5 -1 8.42 3.38 32 5 1 8.42 2.78 -32 5 -3 19.28 3.87 33 0 -9 -0.76 2.86 33 0 -7 -1.66 2.73 -33 0 7 -3.29 3.23 -33 0 5 0.21 2.94 -33 0 3 1.67 2.79 -33 0 1 -1.42 2.83 -33 0 -1 -0.59 2.82 -33 0 -3 -4.93 3.18 -33 0 -5 -3.12 2.85 -33 0 -5 -4.77 3.27 -33 0 -7 1.88 2.41 -33 0 -9 1.01 2.33 -33 1 10 1.12 2.97 -33 -1 10 5.93 3.32 -33 1 8 9.12 3.36 33 1 -6 8.02 3.14 -33 1 6 8.47 3.33 33 1 -4 -0.18 2.55 -33 -1 4 0.64 2.76 -33 1 4 3.61 2.95 33 1 -2 5.95 2.83 -33 -1 2 2.48 3.10 -33 1 2 0.82 2.79 -33 1 0 25.59 3.89 -33 -1 0 28.78 4.21 -33 1 0 26.17 4.21 -33 1 -2 0.90 2.53 -33 -1 -2 -1.16 2.71 -33 1 -2 -4.23 3.07 -33 1 -4 1.41 2.62 -33 -1 -4 -1.50 2.95 -33 1 -4 0.56 2.68 -33 1 -6 -0.69 2.40 -33 -1 -6 2.73 2.86 -33 -1 -8 12.83 3.10 -33 1 -8 13.65 3.01 -33 -1 -10 -0.33 2.57 -33 -2 9 9.89 3.50 -33 2 7 -0.44 2.99 33 2 -5 16.83 3.57 -33 2 5 15.98 3.80 33 2 -3 1.40 2.73 -33 2 3 3.87 2.88 -33 2 3 3.55 3.08 33 2 -1 39.37 4.37 -33 2 1 41.33 4.74 -33 -2 1 38.15 4.98 -33 2 1 36.90 4.65 33 2 1 7.63 2.71 -33 2 -1 9.46 3.11 -33 -2 -1 3.36 2.91 -33 2 -1 4.51 2.89 33 2 3 -3.00 2.77 -33 2 -3 -5.60 2.75 -33 -2 -3 -0.77 2.96 33 2 5 0.63 2.52 -33 2 -5 -2.12 2.57 -33 -2 -5 -2.04 2.78 -33 3 6 11.31 3.61 -33 3 4 0.79 2.89 -33 3 2 4.82 3.13 33 3 0 61.86 5.50 33 3 2 3.37 2.60 33 3 2 0.48 2.72 -33 -3 -2 2.73 2.84 0 0 0 0.00 0.00 TITL SYS-148 in I2/a REM I2/a (#15 in standard setting) CELL 0.71073 23.921167 10.335197 34.850644 90.0000 90.6607 90.0000 ZERR 48.00 0.000935 0.000349 0.001471 0.0000 0.0038 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O S Cd UNIT 48.00 48.00 48.00 48.00 48.00 48.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 69676 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.948 _oxdiff_exptl_absorpt_empirical_full_min 0.679 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 Cd1 Cd 0.67316(2) 0.88046(2) 0.44601(2) 0.02996(6) Uani 1 1 d . . . . . Cd2 Cd 0.74802(2) 1.07077(2) 0.31464(2) 0.03065(7) Uani 1 1 d . . . . . S2 S 0.73056(4) 0.58810(9) 0.32674(3) 0.0375(2) Uani 1 1 d . . . . . S1 S 0.69230(4) 0.39213(9) 0.45327(3) 0.0389(2) Uani 1 1 d . . . . . O9 O 0.67649(11) 0.8923(3) 0.51295(7) 0.0371(6) Uani 1 1 d . . . . . H9 H 0.699091 0.954140 0.520403 0.056 Uiso 1 1 d GR . . . . O1 O 0.67224(12) 0.8905(3) 0.37940(7) 0.0406(6) Uani 1 1 d . . . . . O4 O 0.76209(12) 0.3092(3) 0.30996(8) 0.0427(6) Uani 1 1 d . . . . . O10 O 0.70151(11) 1.0724(3) 0.25638(8) 0.0441(6) Uani 1 1 d . . . . . H10 H 0.669684 1.110223 0.258802 0.066 Uiso 1 1 d GR . . . . O2 O 0.71606(12) 0.8719(3) 0.32408(8) 0.0416(6) Uani 1 1 d . . . . . O3 O 0.69127(12) 0.2221(3) 0.34018(9) 0.0443(6) Uani 1 1 d . . . . . O7 O 0.65952(12) 0.1133(3) 0.45279(10) 0.0478(7) Uani 1 1 d . . . . . O8 O 0.74406(12) 0.0332(2) 0.44678(8) 0.0426(6) Uani 1 1 d . . . . . O5 O 0.68787(17) 0.6731(3) 0.45401(9) 0.0603(9) Uani 1 1 d . . . . . N6 N 0.31977(13) 1.0276(3) 0.27747(9) 0.0391(7) Uani 1 1 d . . . . . N3 N 0.31957(13) 0.9462(3) 0.36045(9) 0.0381(7) Uani 1 1 d . . . . . N2 N 0.48939(13) 0.9237(4) 0.45224(9) 0.0410(7) Uani 1 1 d . . . . . N1 N 0.57666(12) 0.8540(3) 0.44812(9) 0.0331(6) Uani 1 1 d . . . . . N5 N 0.50543(13) 1.2175(4) 0.23442(11) 0.0457(8) Uani 1 1 d . . . . . O6 O 0.77673(18) 0.7117(3) 0.44007(11) 0.0731(11) Uani 1 1 d . . . . . C11 C 0.73467(15) 0.2602(3) 0.44947(10) 0.0317(7) Uani 1 1 d . . . . . N32 N 0.59243(14) 1.1476(4) 0.24204(10) 0.0447(8) Uani 1 1 d . . . . . C5 C 0.69768(15) 0.4486(3) 0.34061(10) 0.0322(7) Uani 1 1 d . . . . . C8 C 0.74700(16) 0.4955(3) 0.44750(10) 0.0357(7) Uani 1 1 d . . . . . C4 C 0.65408(15) 0.4746(4) 0.36419(11) 0.0365(7) Uani 1 1 d . . . . . H4 H 0.630928 0.411212 0.374302 0.044 Uiso 1 1 calc R . . . . C2 C 0.68590(14) 0.6814(3) 0.35277(10) 0.0307(7) Uani 1 1 d . . . . . C1 C 0.69142(14) 0.8260(3) 0.35271(9) 0.0296(6) Uani 1 1 d . . . . . C6 C 0.71825(16) 0.3187(3) 0.32952(10) 0.0354(7) Uani 1 1 d . . . . . C21 C 0.40262(14) 0.9860(4) 0.41531(10) 0.0395(9) Uani 1 1 d . . . . . C3 C 0.64774(15) 0.6079(4) 0.37167(10) 0.0348(7) Uani 1 1 d . . . . . H3 H 0.620583 0.641859 0.387686 0.042 Uiso 1 1 calc R . . . . C12 C 0.71115(16) 0.1281(3) 0.45009(10) 0.0351(7) Uani 1 1 d . . . . . C22 C 0.36760(16) 1.0861(4) 0.40393(11) 0.0403(8) Uani 1 1 d . . . . . H22 H 0.371745 1.168278 0.414472 0.048 Uiso 1 1 calc R . . . . C10 C 0.78864(18) 0.2953(4) 0.44495(14) 0.0501(10) Uani 1 1 d . . . . . H10A H 0.817972 0.236684 0.443132 0.060 Uiso 1 1 calc R . . . . C13 C 0.53986(15) 0.9385(4) 0.43511(10) 0.0350(7) Uani 1 1 d . . . . . C24 C 0.35452(16) 0.8513(4) 0.37041(11) 0.0418(9) Uani 1 1 d . . . . . H24 H 0.350604 0.771078 0.358584 0.050 Uiso 1 1 calc R . . . . C7 C 0.7374(2) 0.6377(4) 0.44737(11) 0.0479(11) Uani 1 1 d . . . . . C42 C 0.31111(16) 1.1518(5) 0.26811(12) 0.0484(10) Uani 1 1 d . . . . . H42 H 0.275032 1.184594 0.269940 0.058 Uiso 1 1 calc R . . . . C14 C 0.54894(15) 0.7796(4) 0.47525(10) 0.0352(7) Uani 1 1 d . . . . . C9 C 0.79558(19) 0.4315(4) 0.44330(15) 0.0513(11) Uani 1 1 d . . . . . H9A H 0.829838 0.471979 0.439716 0.062 Uiso 1 1 calc R . . . . C40 C 0.40623(16) 1.1869(4) 0.25352(12) 0.0407(8) Uani 1 1 d . . . . . C38 C 0.51750(16) 1.1490(4) 0.20170(12) 0.0450(9) Uani 1 1 d . . . . . C25 C 0.39658(16) 0.8676(4) 0.39779(11) 0.0412(9) Uani 1 1 d . . . . . H25 H 0.420289 0.799399 0.404179 0.049 Uiso 1 1 calc R . . . . C41 C 0.35270(16) 1.2335(4) 0.25596(12) 0.0459(10) Uani 1 1 d . . . . . H41 H 0.344655 1.318823 0.249497 0.055 Uiso 1 1 calc R . . . . C26 C 0.55075(17) 1.0337(4) 0.40430(11) 0.0406(8) Uani 1 1 d . . . . . H26A H 0.589534 1.060881 0.405759 0.049 Uiso 1 1 calc R . . . . H26B H 0.527542 1.109494 0.408153 0.049 Uiso 1 1 calc R . . . . C31 C 0.55178(16) 1.2131(4) 0.25800(12) 0.0422(9) Uani 1 1 d . . . . . C23 C 0.32665(17) 1.0622(4) 0.37683(11) 0.0417(9) Uani 1 1 d . . . . . H23 H 0.302902 1.129364 0.369606 0.050 Uiso 1 1 calc R . . . . C19 C 0.49415(15) 0.8233(4) 0.47819(11) 0.0405(8) Uani 1 1 d . . . . . C15 C 0.56838(19) 0.6787(4) 0.49842(12) 0.0461(9) Uani 1 1 d . . . . . H15 H 0.604717 0.647586 0.496487 0.055 Uiso 1 1 calc R . . . . C43 C 0.37152(18) 0.9830(4) 0.27494(14) 0.0518(11) Uani 1 1 d . . . . . H43 H 0.378283 0.896838 0.281173 0.062 Uiso 1 1 calc R . . . . C33 C 0.57240(17) 1.1061(4) 0.20694(11) 0.0427(9) Uani 1 1 d . . . . . C27 C 0.53862(19) 0.9776(4) 0.36467(11) 0.0462(9) Uani 1 1 d . . . . . H27A H 0.498591 0.966408 0.361407 0.055 Uiso 1 1 calc R . . . . H27B H 0.555994 0.893077 0.362728 0.055 Uiso 1 1 calc R . . . . C44 C 0.41577(18) 1.0586(4) 0.26348(16) 0.0537(12) Uani 1 1 d . . . . . H44 H 0.451626 1.024073 0.262436 0.064 Uiso 1 1 calc R . . . . C18 C 0.45687(19) 0.7705(5) 0.50432(14) 0.0571(13) Uani 1 1 d . . . . . H18 H 0.420304 0.800143 0.506223 0.069 Uiso 1 1 calc R . . . . C20 C 0.44178(17) 1.0119(5) 0.44881(12) 0.0513(11) Uani 1 1 d . . . . . H20A H 0.455930 1.099492 0.446565 0.062 Uiso 1 1 calc R . . . . H20B H 0.420504 1.007336 0.472298 0.062 Uiso 1 1 calc R . . . . C29 C 0.5318(2) 1.1935(5) 0.32883(13) 0.0557(11) Uani 1 1 d . . . . . H29A H 0.535721 1.240343 0.352821 0.067 Uiso 1 1 calc R . . . . H29B H 0.492195 1.179344 0.324096 0.067 Uiso 1 1 calc R . . . . C34 C 0.5983(2) 1.0340(6) 0.17870(14) 0.0616(13) Uani 1 1 d . . . . . H34 H 0.634860 1.004655 0.181719 0.074 Uiso 1 1 calc R . . . . C39 C 0.45207(18) 1.2787(5) 0.24152(18) 0.0612(14) Uani 1 1 d . . . . . H39A H 0.440049 1.323377 0.218379 0.073 Uiso 1 1 calc R . . . . H39B H 0.457173 1.343303 0.261458 0.073 Uiso 1 1 calc R . . . . C28 C 0.5606(2) 1.0653(4) 0.33248(13) 0.0516(10) Uani 1 1 d . . . . . H28A H 0.600125 1.080417 0.336972 0.062 Uiso 1 1 calc R . . . . H28B H 0.556736 1.019592 0.308279 0.062 Uiso 1 1 calc R . . . . C30 C 0.5556(2) 1.2754(5) 0.29629(13) 0.0579(12) Uani 1 1 d . . . . . H30A H 0.535749 1.357224 0.295322 0.069 Uiso 1 1 calc R . . . . H30B H 0.594556 1.294069 0.302059 0.069 Uiso 1 1 calc R . . . . C16 C 0.5313(2) 0.6271(5) 0.52436(15) 0.0609(13) Uani 1 1 d . . . . . H16 H 0.543041 0.560352 0.540408 0.073 Uiso 1 1 calc R . . . . C17 C 0.4770(2) 0.6723(6) 0.52707(15) 0.0682(15) Uani 1 1 d . . . . . H17 H 0.453410 0.634885 0.544944 0.082 Uiso 1 1 calc R . . . . C37 C 0.4867(2) 1.1220(6) 0.16880(17) 0.0694(15) Uani 1 1 d . . . . . H37 H 0.450139 1.150987 0.165632 0.083 Uiso 1 1 calc R . . . . C35 C 0.5674(3) 1.0078(7) 0.14580(16) 0.0826(19) Uani 1 1 d . . . . . H35 H 0.583562 0.960070 0.126209 0.099 Uiso 1 1 calc R . . . . C36 C 0.5125(3) 1.0513(7) 0.14138(18) 0.089(2) Uani 1 1 d . . . . . H36 H 0.492957 1.031224 0.118943 0.106 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.03400(12) 0.02219(11) 0.03375(13) -0.00067(9) 0.00253(9) 0.00120(9) Cd2 0.03093(12) 0.02933(13) 0.03163(13) -0.00010(9) -0.00232(9) 0.00359(9) S2 0.0437(5) 0.0291(4) 0.0399(5) -0.0016(3) 0.0137(4) 0.0018(3) S1 0.0384(5) 0.0246(4) 0.0536(6) 0.0039(4) 0.0019(4) 0.0046(3) O9 0.0406(14) 0.0391(14) 0.0316(13) -0.0002(10) -0.0016(10) -0.0028(11) O1 0.0567(16) 0.0335(13) 0.0318(13) -0.0030(10) 0.0070(11) 0.0096(12) O4 0.0476(15) 0.0349(14) 0.0458(16) 0.0015(12) 0.0079(12) 0.0079(11) O10 0.0337(13) 0.0630(19) 0.0355(14) 0.0029(13) -0.0032(11) 0.0076(12) O2 0.0572(17) 0.0309(13) 0.0368(14) -0.0014(11) 0.0123(12) -0.0058(12) O3 0.0525(16) 0.0281(13) 0.0525(17) -0.0024(12) 0.0077(13) 0.0001(11) O7 0.0429(15) 0.0298(14) 0.071(2) 0.0018(13) -0.0047(14) -0.0053(11) O8 0.0533(16) 0.0228(12) 0.0518(17) 0.0009(11) 0.0011(13) 0.0031(11) O5 0.100(3) 0.0276(15) 0.0540(19) 0.0007(13) 0.0048(18) 0.0179(16) N6 0.0333(15) 0.0497(19) 0.0343(16) 0.0051(14) 0.0040(12) -0.0039(13) N3 0.0390(16) 0.0437(18) 0.0313(15) -0.0010(13) -0.0069(12) -0.0027(13) N2 0.0291(14) 0.058(2) 0.0363(16) -0.0124(15) -0.0066(12) 0.0067(14) N1 0.0309(14) 0.0361(16) 0.0322(15) 0.0016(12) -0.0013(11) 0.0017(11) N5 0.0309(15) 0.050(2) 0.056(2) 0.0147(17) 0.0061(14) -0.0022(14) O6 0.121(3) 0.0310(16) 0.067(2) -0.0065(15) 0.003(2) -0.0304(19) C11 0.0438(18) 0.0191(14) 0.0320(17) -0.0019(12) -0.0001(14) 0.0017(13) N32 0.0360(16) 0.057(2) 0.0407(18) 0.0062(15) -0.0019(13) 0.0013(15) C5 0.0389(17) 0.0272(16) 0.0304(17) -0.0001(13) -0.0024(13) -0.0005(13) C8 0.050(2) 0.0233(16) 0.0342(18) -0.0004(13) -0.0010(15) -0.0030(14) C4 0.0376(18) 0.0351(18) 0.0367(19) -0.0023(14) 0.0015(14) -0.0052(14) C2 0.0323(16) 0.0302(17) 0.0297(16) -0.0031(13) 0.0017(12) -0.0002(13) C1 0.0316(15) 0.0301(16) 0.0271(16) -0.0028(12) -0.0037(12) 0.0013(12) C6 0.0434(19) 0.0284(17) 0.0343(18) -0.0003(14) -0.0067(15) 0.0034(14) C21 0.0274(16) 0.060(2) 0.0313(18) -0.0157(17) -0.0017(13) 0.0013(15) C3 0.0341(17) 0.0361(19) 0.0344(18) -0.0066(14) 0.0051(14) 0.0008(14) C12 0.049(2) 0.0237(16) 0.0323(17) 0.0032(13) -0.0023(15) 0.0000(14) C22 0.0403(19) 0.041(2) 0.040(2) -0.0133(16) -0.0043(15) 0.0015(15) C10 0.041(2) 0.033(2) 0.076(3) -0.004(2) 0.009(2) 0.0029(16) C13 0.0348(17) 0.042(2) 0.0283(16) -0.0042(14) -0.0065(13) 0.0030(14) C24 0.043(2) 0.042(2) 0.040(2) -0.0061(16) -0.0079(16) -0.0010(16) C7 0.089(3) 0.0218(17) 0.0324(19) -0.0016(14) -0.004(2) -0.0003(19) C42 0.0286(17) 0.066(3) 0.050(2) 0.024(2) 0.0019(16) 0.0038(17) C14 0.0360(17) 0.0381(19) 0.0316(18) -0.0031(14) 0.0008(14) -0.0075(14) C9 0.044(2) 0.036(2) 0.074(3) -0.003(2) 0.008(2) -0.0094(17) C40 0.0341(18) 0.038(2) 0.050(2) 0.0052(17) 0.0079(16) 0.0016(15) C38 0.0355(19) 0.052(2) 0.048(2) 0.0129(18) -0.0029(16) -0.0092(17) C25 0.0377(19) 0.044(2) 0.042(2) -0.0061(16) -0.0083(16) 0.0064(16) C41 0.0367(19) 0.047(2) 0.054(2) 0.0197(19) 0.0061(17) 0.0068(16) C26 0.050(2) 0.0360(19) 0.0352(19) -0.0014(15) -0.0083(16) 0.0079(16) C31 0.0401(19) 0.044(2) 0.043(2) 0.0139(17) 0.0061(16) -0.0027(16) C23 0.042(2) 0.043(2) 0.040(2) -0.0018(16) -0.0100(16) 0.0048(16) C19 0.0345(18) 0.053(2) 0.0339(19) -0.0100(16) -0.0008(14) -0.0065(16) C15 0.054(2) 0.040(2) 0.044(2) 0.0069(17) 0.0036(18) -0.0047(18) C43 0.049(2) 0.032(2) 0.075(3) 0.001(2) 0.022(2) 0.0006(17) C33 0.042(2) 0.049(2) 0.037(2) 0.0083(17) 0.0021(16) -0.0069(17) C27 0.061(3) 0.045(2) 0.0324(19) -0.0001(16) -0.0003(17) -0.0015(19) C44 0.036(2) 0.038(2) 0.088(4) 0.008(2) 0.022(2) 0.0064(16) C18 0.040(2) 0.081(4) 0.051(3) -0.018(2) 0.0106(19) -0.021(2) C20 0.0363(19) 0.072(3) 0.045(2) -0.025(2) -0.0129(17) 0.0154(19) C29 0.073(3) 0.055(3) 0.040(2) 0.005(2) 0.009(2) 0.008(2) C34 0.062(3) 0.077(4) 0.046(3) -0.003(2) 0.014(2) -0.003(3) C39 0.039(2) 0.044(2) 0.101(4) 0.021(3) 0.015(2) 0.0019(18) C28 0.065(3) 0.052(3) 0.038(2) -0.0050(19) 0.0105(19) 0.005(2) C30 0.076(3) 0.051(3) 0.047(3) 0.004(2) 0.008(2) -0.004(2) C16 0.075(3) 0.053(3) 0.055(3) 0.011(2) 0.010(2) -0.017(2) C17 0.077(4) 0.079(4) 0.050(3) -0.004(3) 0.022(3) -0.033(3) C37 0.059(3) 0.079(4) 0.070(4) 0.016(3) -0.026(3) -0.014(3) C35 0.115(5) 0.088(5) 0.046(3) -0.009(3) 0.013(3) -0.020(4) C36 0.100(5) 0.107(5) 0.058(4) 0.001(3) -0.028(3) -0.029(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 O9 Cd1 O7 81.64(10) . 1_565 ? O9 Cd1 C12 83.74(10) . 1_565 ? O1 Cd1 O9 174.25(10) . . ? O1 Cd1 O7 93.03(10) . 1_565 ? O1 Cd1 N1 92.23(10) . . ? O1 Cd1 C12 90.54(10) . 1_565 ? O7 Cd1 C12 27.34(10) 1_565 1_565 ? O8 Cd1 O9 86.34(10) 1_565 . ? O8 Cd1 O1 88.83(10) 1_565 . ? O8 Cd1 O7 54.93(9) 1_565 1_565 ? O8 Cd1 N1 143.71(10) 1_565 . ? O8 Cd1 C12 27.60(10) 1_565 1_565 ? O5 Cd1 O9 85.45(11) . . ? O5 Cd1 O1 99.83(11) . . ? O5 Cd1 O7 167.04(12) . 1_565 ? O5 Cd1 O8 123.31(13) . 1_565 ? O5 Cd1 N1 92.23(13) . . ? O5 Cd1 C12 149.51(13) . 1_565 ? N1 Cd1 O9 89.83(10) . . ? N1 Cd1 O7 88.80(10) . 1_565 ? N1 Cd1 C12 116.11(11) . 1_565 ? O4 Cd2 C6 27.65(10) 1_565 1_565 ? O10 Cd2 O4 89.96(10) . 1_565 ? O10 Cd2 N6 82.41(10) . 6_675 ? O10 Cd2 N3 161.14(11) . 6_675 ? O10 Cd2 C6 92.09(11) . 1_565 ? O2 Cd2 O4 166.54(10) . 1_565 ? O2 Cd2 O10 88.50(11) . . ? O2 Cd2 O3 111.91(10) . 1_565 ? O2 Cd2 N6 86.39(11) . 6_675 ? O2 Cd2 N3 94.60(11) . 6_675 ? O2 Cd2 C6 139.06(11) . 1_565 ? O3 Cd2 O4 54.83(9) 1_565 1_565 ? O3 Cd2 O10 93.21(11) 1_565 . ? O3 Cd2 N6 161.16(11) 1_565 6_675 ? O3 Cd2 N3 102.80(11) 1_565 6_675 ? O3 Cd2 C6 27.18(11) 1_565 1_565 ? N6 Cd2 O4 106.67(11) 6_675 1_565 ? N6 Cd2 C6 134.26(12) 6_675 1_565 ? N3 Cd2 O4 91.17(11) 6_675 1_565 ? N3 Cd2 N6 79.23(11) 6_675 6_675 ? N3 Cd2 C6 97.60(11) 6_675 1_565 ? C2 S2 C5 91.90(17) . . ? C8 S1 C11 91.96(18) . . ? C1 O1 Cd1 136.7(2) . . ? C6 O4 Cd2 85.9(2) . 1_545 ? C1 O2 Cd2 129.2(2) . . ? C6 O3 Cd2 97.0(2) . 1_545 ? C12 O7 Cd1 88.8(2) . 1_545 ? C12 O8 Cd1 94.2(2) . 1_545 ? C7 O5 Cd1 114.2(3) . . ? C42 N6 Cd2 115.4(3) . 6_575 ? C43 N6 Cd2 124.4(3) . 6_575 ? C43 N6 C42 117.4(3) . . ? C24 N3 Cd2 125.2(3) . 6_575 ? C24 N3 C23 118.2(3) . . ? C23 N3 Cd2 116.6(2) . 6_575 ? C13 N2 C19 107.8(3) . . ? C13 N2 C20 126.0(4) . . ? C19 N2 C20 125.5(4) . . ? C13 N1 Cd1 124.8(3) . . ? C13 N1 C14 106.2(3) . . ? C14 N1 Cd1 124.5(2) . . ? C38 N5 C39 124.1(4) . . ? C31 N5 C38 107.7(3) . . ? C31 N5 C39 128.2(4) . . ? C12 C11 S1 120.8(3) . . ? C10 C11 S1 111.3(3) . . ? C10 C11 C12 127.9(3) . . ? C31 N32 C33 106.6(3) . . ? C4 C5 S2 111.2(3) . . ? C4 C5 C6 126.5(3) . . ? C6 C5 S2 122.2(3) . . ? C7 C8 S1 120.1(3) . . ? C9 C8 S1 111.7(3) . . ? C9 C8 C7 128.2(4) . . ? C5 C4 C3 112.9(3) . . ? C1 C2 S2 120.4(3) . . ? C3 C2 S2 111.6(3) . . ? C3 C2 C1 128.0(3) . . ? O1 C1 O2 125.1(3) . . ? O1 C1 C2 120.2(3) . . ? O2 C1 C2 114.8(3) . . ? O4 C6 Cd2 66.5(2) . 1_545 ? O4 C6 C5 119.5(3) . . ? O3 C6 Cd2 55.86(19) . 1_545 ? O3 C6 O4 122.3(3) . . ? O3 C6 C5 118.2(3) . . ? C5 C6 Cd2 173.9(3) . 1_545 ? C22 C21 C20 117.1(4) . . ? C25 C21 C22 118.5(3) . . ? C25 C21 C20 124.2(4) . . ? C2 C3 C4 112.4(3) . . ? O7 C12 Cd1 63.8(2) . 1_545 ? O7 C12 O8 122.0(3) . . ? O7 C12 C11 119.4(3) . . ? O8 C12 Cd1 58.22(19) . 1_545 ? O8 C12 C11 118.6(3) . . ? C11 C12 Cd1 175.2(3) . 1_545 ? C23 C22 C21 119.0(4) . . ? C11 C10 C9 112.6(4) . . ? N2 C13 C26 123.8(3) . . ? N1 C13 N2 111.5(3) . . ? N1 C13 C26 124.6(3) . . ? N3 C24 C25 122.5(4) . . ? O5 C7 C8 115.4(4) . . ? O6 C7 O5 125.0(4) . . ? O6 C7 C8 119.5(5) . . ? N6 C42 C41 123.5(4) . . ? N1 C14 C15 130.3(4) . . ? C19 C14 N1 109.1(3) . . ? C19 C14 C15 120.5(4) . . ? C8 C9 C10 112.4(4) . . ? C41 C40 C44 118.0(4) . . ? C41 C40 C39 118.5(4) . . ? C44 C40 C39 123.4(4) . . ? N5 C38 C33 105.1(4) . . ? N5 C38 C37 132.5(5) . . ? C37 C38 C33 122.4(5) . . ? C21 C25 C24 119.0(4) . . ? C40 C41 C42 118.9(4) . . ? C13 C26 C27 111.8(3) . . ? N5 C31 C30 124.4(4) . . ? N32 C31 N5 111.1(4) . . ? N32 C31 C30 124.5(4) . . ? N3 C23 C22 122.7(4) . . ? N2 C19 C14 105.5(3) . . ? N2 C19 C18 132.4(4) . . ? C14 C19 C18 122.1(4) . . ? C16 C15 C14 117.0(4) . . ? N6 C43 C44 122.9(4) . . ? N32 C33 C38 109.5(4) . . ? N32 C33 C34 130.1(4) . . ? C34 C33 C38 120.4(4) . . ? C26 C27 C28 111.9(4) . . ? C43 C44 C40 119.3(4) . . ? C17 C18 C19 116.4(5) . . ? N2 C20 C21 115.3(3) . . ? C28 C29 C30 112.2(4) . . ? C35 C34 C33 117.0(5) . . ? N5 C39 C40 114.6(4) . . ? C29 C28 C27 115.0(4) . . ? C31 C30 C29 114.0(4) . . ? C15 C16 C17 121.7(5) . . ? C18 C17 C16 122.3(5) . . ? C36 C37 C38 116.7(5) . . ? C34 C35 C36 121.4(6) . . ? C37 C36 C35 122.1(5) . . ? 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 Cd1 O9 2.337(3) . ? Cd1 O1 2.324(3) . ? Cd1 O7 2.440(3) 1_565 ? Cd1 O8 2.317(3) 1_565 ? Cd1 O5 2.189(3) . ? Cd1 N1 2.327(3) . ? Cd1 C12 2.719(4) 1_565 ? Cd2 O4 2.492(3) 1_565 ? Cd2 O10 2.304(3) . ? Cd2 O2 2.219(3) . ? Cd2 O3 2.260(3) 1_565 ? Cd2 N6 2.390(3) 6_675 ? Cd2 N3 2.334(3) 6_675 ? Cd2 C6 2.711(4) 1_565 ? S2 C5 1.714(4) . ? S2 C2 1.708(3) . ? S1 C11 1.705(3) . ? S1 C8 1.703(4) . ? O1 C1 1.237(4) . ? O4 C6 1.261(5) . ? O2 C1 1.258(4) . ? O3 C6 1.248(5) . ? O7 C12 1.249(5) . ? O8 C12 1.263(4) . ? O5 C7 1.265(6) . ? N6 C42 1.340(6) . ? N6 C43 1.325(5) . ? N3 C24 1.332(5) . ? N3 C23 1.338(5) . ? N2 C13 1.362(5) . ? N2 C19 1.380(6) . ? N2 C20 1.463(5) . ? N1 C13 1.317(4) . ? N1 C14 1.393(5) . ? N5 C38 1.376(6) . ? N5 C31 1.373(5) . ? N5 C39 1.449(5) . ? O6 C7 1.240(6) . ? C11 C12 1.477(5) . ? C11 C10 1.352(5) . ? N32 C31 1.314(5) . ? N32 C33 1.377(5) . ? C5 C4 1.362(5) . ? C5 C6 1.483(5) . ? C8 C7 1.488(5) . ? C8 C9 1.347(6) . ? C4 C3 1.410(5) . ? C2 C1 1.500(5) . ? C2 C3 1.363(5) . ? C21 C22 1.386(6) . ? C21 C25 1.374(5) . ? C21 C20 1.513(5) . ? C22 C23 1.375(5) . ? C10 C9 1.418(6) . ? C13 C26 1.482(5) . ? C24 C25 1.389(5) . ? C42 C41 1.375(6) . ? C14 C19 1.391(5) . ? C14 C15 1.395(5) . ? C40 C41 1.371(5) . ? C40 C44 1.389(6) . ? C40 C39 1.512(6) . ? C38 C33 1.396(6) . ? C38 C37 1.384(6) . ? C26 C27 1.523(5) . ? C31 C30 1.484(6) . ? C19 C18 1.393(6) . ? C15 C16 1.381(6) . ? C43 C44 1.379(6) . ? C33 C34 1.386(6) . ? C27 C28 1.539(6) . ? C18 C17 1.372(8) . ? C29 C28 1.498(6) . ? C29 C30 1.531(6) . ? C34 C35 1.384(8) . ? C16 C17 1.383(8) . ? C37 C36 1.357(9) . ? C35 C36 1.395(10) . ?