#------------------------------------------------------------------------------ #$Date: 2021-10-05 02:02:16 +0300 (Tue, 05 Oct 2021) $ #$Revision: 269551 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708507.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_7708507 loop_ _publ_author_name 'Cheng, Hao' 'Song, Fu-Qiang' 'Zhao, NaNa' 'Song, Xue-Qin' _publ_section_title ; A hydrostable Zn2+ Coordination Polymer for Multifunction Detection of Inorganic and Organic Contaminants in Water ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03022A _journal_year 2021 _chemical_formula_moiety 'C20 H10 N2 O8 Zn' _chemical_formula_sum 'C20 H9 N2 O8 Zn' _chemical_formula_weight 470.66 _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 difmap _audit_creation_date 2021-04-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-01 deposited with the CCDC. 2021-10-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.1320(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0213(5) _cell_length_b 17.0939(8) _cell_length_c 15.5201(7) _cell_measurement_reflns_used 8881 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.35 _cell_measurement_theta_min 2.27 _cell_volume 2794.2(2) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 99.99 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0943 _diffrn_reflns_av_unetI/netI 0.0550 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 36502 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.474 _diffrn_reflns_theta_min 2.271 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.915 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6238 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0886 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.8369. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.119 _exptl_crystal_description block _exptl_crystal_F_000 948 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.730 _refine_diff_density_min -0.788 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 320 _refine_ls_number_reflns 5758 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.102 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0644 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+13.4198P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1792 _refine_ls_wR_factor_ref 0.1858 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4686 _reflns_number_total 5758 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03022a2.cif _cod_data_source_block zn_sq_s _cod_database_code 7708507 _shelx_shelxl_version_number 2014/7 _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. ; _olex2_refinement_description ; 1. Restrained distances O8-H8 0.85 with sigma of 0.02 C18-H18 0.95 with sigma of 0.02 2. Uiso/Uaniso restraints and constraints Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 ; _shelx_res_file ; zn_sq_s.res created by SHELXL-2014/7 TITL 1_a.res in P2(1)/c REM Old TITL 1 in P2/c REM SHELXT solution in P2(1)/c REM R1 0.164, Rweak 0.011, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C32 N3 O9 Br CELL 0.71073 11.0213 17.0939 15.5201 90 107.132 90 ZERR 4 0.0005 0.0008 0.0007 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 80 36 8 32 4 DFIX 0.85 O8 H8 DFIX 0.95 C18 H18 ISOR 0.001 0.002 O8 L.S. 4 PLAN 10 TEMP -173.16 FREE C20 H8 CONF list 4 MORE -1 ABIN fmap 2 acta REM REM REM WGHT 0.071800 13.419800 FVAR 0.32342 ZN1 5 0.909727 0.293499 0.287713 11.00000 0.01495 0.01769 = 0.01981 -0.00101 0.01188 -0.00133 O1 4 -0.126130 0.356507 0.567768 11.00000 0.02331 0.02839 = 0.02296 0.00780 0.01186 0.00432 H1 2 -0.122612 0.388793 0.532337 11.00000 0.09796 O2 4 -0.174571 0.290379 0.677791 11.00000 0.01825 0.02728 = 0.02321 0.00412 0.01233 0.00647 O3 4 0.057096 0.124696 0.858829 11.00000 0.02158 0.02392 = 0.02289 0.00718 0.01082 0.00125 O4 4 0.238317 0.069394 0.849074 11.00000 0.02835 0.02913 = 0.03619 0.01307 0.01658 0.00945 O5 4 0.591573 0.434667 0.247570 11.00000 0.02421 0.03319 = 0.03516 0.01516 0.01602 0.01069 O6 4 0.776174 0.386212 0.236296 11.00000 0.02088 0.02776 = 0.02572 0.00522 0.01314 -0.00042 O7 4 0.987550 0.194943 0.379910 11.00000 0.01869 0.02261 = 0.02167 0.00336 0.01237 0.00202 O8 4 0.934916 0.114089 0.476123 11.00000 0.02929 0.03187 = 0.03790 0.00902 0.01754 0.00581 N1 3 0.035127 0.209136 0.715376 11.00000 0.01620 0.01671 = 0.01662 0.00257 0.01009 0.00295 N2 3 0.782760 0.278302 0.356512 11.00000 0.01681 0.01758 = 0.01695 -0.00329 0.00849 0.00017 C1 1 -0.105854 0.306694 0.627308 11.00000 0.01534 0.01672 = 0.01946 -0.00022 0.00665 0.00246 C2 1 0.016751 0.257931 0.645251 11.00000 0.01477 0.01580 = 0.01802 -0.00022 0.00801 -0.00221 C3 1 0.102403 0.264359 0.597005 11.00000 0.01854 0.01857 = 0.01584 -0.00063 0.00987 -0.00135 H3 2 0.089351 0.305462 0.541564 11.00000 0.07399 C4 1 0.212747 0.218236 0.622402 11.00000 0.00759 0.02607 = 0.02057 -0.00130 0.00712 -0.00007 C5 1 0.229180 0.166450 0.695459 11.00000 0.01525 0.02341 = 0.02071 -0.00149 0.00829 0.00204 H5 2 0.294870 0.133480 0.710903 11.00000 0.01128 C6 1 0.138729 0.164570 0.741265 11.00000 0.01713 0.01838 = 0.01872 0.00085 0.00821 0.00045 C7 1 0.145451 0.114422 0.822752 11.00000 0.02071 0.01435 = 0.02846 0.00261 0.01166 0.00269 C8 1 0.311176 0.224141 0.574644 11.00000 0.01450 0.02255 = 0.02029 0.00116 0.00874 -0.00148 C9 1 0.279116 0.246246 0.484214 11.00000 0.01704 0.03252 = 0.02087 0.00179 0.01091 0.00241 H9 2 0.183184 0.256874 0.451379 11.00000 0.04709 C10 1 0.372776 0.255072 0.440809 11.00000 0.01991 0.02869 = 0.02369 0.00466 0.01141 -0.00064 H10 2 0.346778 0.267537 0.367728 11.00000 0.01710 C11 1 0.500137 0.240888 0.487604 11.00000 0.01513 0.02499 = 0.01893 0.00298 0.00996 -0.00039 C12 1 0.532836 0.218770 0.577201 11.00000 0.01446 0.04294 = 0.02559 0.00854 0.00813 0.00410 H12 2 0.623245 0.211852 0.612425 11.00000 0.03234 C13 1 0.437965 0.209906 0.619738 11.00000 0.02480 0.04242 = 0.02355 0.00520 0.01235 0.00372 H13 2 0.464443 0.204773 0.685220 11.00000 0.03724 C14 1 0.598319 0.253620 0.441239 11.00000 0.02224 0.02121 = 0.01551 -0.00076 0.01105 -0.00374 C15 1 0.587517 0.315329 0.379977 11.00000 0.01706 0.01889 = 0.01911 -0.00106 0.00826 0.00107 H15 2 0.518561 0.347035 0.366515 11.00000 0.01167 C16 1 0.681923 0.325646 0.338657 11.00000 0.01403 0.01627 = 0.01477 -0.00138 0.00438 -0.00095 C17 1 0.681384 0.389521 0.267957 11.00000 0.02180 0.02340 = 0.02254 0.00359 0.01097 0.00127 C18 1 0.704920 0.205608 0.458153 11.00000 0.02147 0.01656 = 0.02183 0.00146 0.01102 0.00050 H18 2 0.714949 0.166290 0.501441 11.00000 0.05125 C19 1 0.795595 0.219765 0.415043 11.00000 0.01842 0.01737 = 0.01786 -0.00225 0.00709 -0.00338 C20 1 0.915479 0.171158 0.425926 11.00000 0.01458 0.02188 = 0.02415 0.00147 0.01164 0.00294 H8 2 1.004370 0.097479 0.469055 11.00000 0.33031 HKLF 4 REM 1_a.res in P2(1)/c REM R1 = 0.0644 for 4686 Fo > 4sig(Fo) and 0.0778 for all 5758 data REM 320 parameters refined using 8 restraints END WGHT 0.0523 13.0155 REM Highest difference peak 0.730, deepest hole -0.788, 1-sigma level 0.113 Q1 1 -0.1069 0.5091 0.4445 11.00000 0.05 0.73 Q2 1 1.0389 0.0268 0.2958 11.00000 0.05 0.66 Q3 1 0.6211 0.2644 0.2583 11.00000 0.05 0.56 Q4 1 1.1640 0.0392 0.5053 11.00000 0.05 0.53 Q5 1 0.3375 -0.0741 0.8379 11.00000 0.05 0.52 Q6 1 0.4345 0.4843 0.0643 11.00000 0.05 0.50 Q7 1 1.1397 0.0715 0.3572 11.00000 0.05 0.49 Q8 1 -0.3454 0.4523 0.5282 11.00000 0.05 0.47 Q9 1 0.8800 0.3325 0.3410 11.00000 0.05 0.45 Q10 1 0.8206 0.3363 0.2450 11.00000 0.05 0.45 ; _shelx_res_checksum 82975 _shelx_hkl_file ; -2 0 0 392.46 24.40 -2 0 0 356.26 25.40 2 0 0 420.16 24.40 2 0 0 384.46 25.50 -3 0 0 168.28 12.60 -3 0 0 171.48 10.60 3 0 0 157.08 12.60 3 0 0 154.78 10.50 -4 0 0 138.99 8.90 -4 0 0 133.79 11.50 4 0 0 129.19 8.80 4 0 0 125.39 11.40 -5 0 0 292.67 18.40 -5 0 0 255.27 21.00 5 0 0 283.17 18.30 5 0 0 310.57 21.40 -6 0 0 759.12 49.70 -6 0 0 727.63 46.50 6 0 0 739.93 49.60 -7 0 0 230.08 15.40 -7 0 0 251.67 35.30 -8 0 0 43.80 23.10 -8 0 0 36.50 3.90 8 0 0 29.40 8.30 -9 0 0 236.38 15.70 -9 0 0 232.48 39.80 9 0 0 215.18 21.40 -10 0 0 474.35 30.50 -10 0 0 387.86 55.59 10 0 0 502.25 37.00 -11 0 0 5.00 3.00 -11 0 0 -11.20 22.40 11 0 0 2.30 9.20 -12 0 0 61.29 35.00 -12 0 0 61.89 6.70 -13 0 0 97.69 8.50 -13 0 0 71.99 35.80 -12 0 -1 -23.50 24.80 -12 0 -1 -0.90 2.80 11 0 1 -2.00 9.40 -11 0 -1 56.49 31.80 10 0 1 15.20 9.10 -10 0 -1 20.30 25.50 9 0 1 3.20 7.70 -9 0 -1 3.80 21.70 -9 0 -1 2.80 2.50 8 0 1 6.10 7.10 -8 0 -1 -3.00 17.50 -8 0 -1 -1.90 2.00 7 0 1 0.00 5.30 -7 0 -1 -9.40 16.20 -7 0 -1 -0.90 1.80 6 0 1 -6.60 4.30 -6 0 -1 0.50 1.60 -6 0 -1 -9.00 13.60 5 0 1 0.30 1.40 5 0 1 1.40 4.40 -5 0 -1 10.80 14.70 -5 0 -1 -0.50 1.50 4 0 1 -1.00 3.70 4 0 1 1.80 1.20 -4 0 -1 -13.60 12.10 -4 0 -1 -0.60 1.20 3 0 1 1.80 1.10 3 0 1 -3.30 3.40 -3 0 -1 -14.60 11.20 -3 0 -1 -1.50 1.00 2 0 1 3.30 1.00 2 0 1 5.60 3.40 -2 0 -1 13.10 10.20 -2 0 -1 2.90 0.90 1 0 1 0.70 0.40 1 0 1 4.30 6.30 -1 0 -1 -1.30 6.20 -1 0 -1 0.00 0.40 -2 0 1 0.60 1.20 -2 0 1 -0.50 2.60 2 0 -1 0.50 2.70 -3 0 1 0.80 3.30 -3 0 1 0.20 1.40 3 0 -1 3.70 1.30 3 0 -1 0.70 3.30 -4 0 1 2.40 3.70 -4 0 1 -0.50 1.50 4 0 -1 -0.10 1.40 4 0 -1 -0.60 3.50 -5 0 1 2.20 1.80 -5 0 1 -1.00 4.20 5 0 -1 3.70 4.50 -6 0 1 0.90 2.00 -6 0 1 5.00 5.10 6 0 -1 -0.90 4.50 -7 0 1 -8.80 4.60 7 0 -1 4.60 5.50 -8 0 1 3.60 5.90 -8 0 1 2.40 2.40 8 0 -1 3.80 5.90 -9 0 1 -3.20 2.60 -9 0 1 -25.50 17.90 9 0 -1 5.40 7.40 -10 0 1 14.60 23.60 -10 0 1 1.30 3.00 10 0 -1 -1.90 7.50 -11 0 1 -0.70 3.00 -11 0 1 -38.10 20.10 11 0 -1 -3.60 8.20 -12 0 1 -8.10 22.90 -12 0 1 0.00 3.10 -13 0 1 5.70 3.60 -13 0 1 -17.00 25.20 -12 0 -2 110.29 39.30 -12 0 -2 164.78 11.40 11 0 2 93.49 15.30 -11 0 -2 82.59 6.90 -11 0 -2 119.59 36.30 10 0 2 125.29 16.60 -10 0 -2 108.39 8.20 -10 0 -2 74.79 31.00 9 0 2 100.89 15.00 -9 0 -2 109.89 32.50 -9 0 -2 115.29 8.40 8 0 2 174.28 18.30 -8 0 -2 196.68 36.60 -8 0 -2 180.48 12.10 7 0 2 167.98 16.80 -7 0 -2 185.88 12.00 -7 0 -2 177.38 31.40 6 0 2 260.27 21.90 -6 0 -2 301.87 18.20 -6 0 -2 257.67 35.30 5 0 2 692.03 42.60 5 0 2 683.93 45.60 -5 0 -2 713.23 42.60 -5 0 -2 569.34 55.29 4 0 2 5.00 4.40 4 0 2 1.90 1.40 -4 0 -2 -3.90 12.20 -4 0 -2 3.50 1.20 3 0 2 277.97 19.00 3 0 2 312.87 21.30 -3 0 -2 303.17 30.80 -3 0 -2 322.97 19.00 2 0 2 316.97 29.40 2 0 2 311.47 18.30 -2 0 -2 269.57 18.20 1 0 2 2435.96 155.68 0 0 2 1288.77 82.79 0 0 -2 1295.87 82.79 -1 0 2 358.36 23.50 -1 0 2 369.26 23.50 1 0 -2 367.26 23.50 1 0 -2 373.66 23.50 -2 0 2 24.90 2.40 -2 0 2 21.70 3.60 2 0 -2 23.70 3.80 -3 0 2 328.07 19.30 -3 0 2 255.77 20.50 3 0 -2 315.67 20.80 -4 0 2 446.26 33.50 -4 0 2 510.85 32.00 4 0 -2 562.94 33.90 -5 0 2 220.48 14.60 -5 0 2 215.88 17.40 5 0 -2 225.18 17.10 -6 0 2 375.56 23.30 -6 0 2 347.37 26.10 6 0 -2 352.26 26.00 -7 0 2 59.39 5.20 -7 0 2 36.20 7.70 7 0 -2 39.60 7.50 -8 0 2 117.09 14.20 -8 0 2 130.09 9.70 8 0 -2 127.89 13.80 -9 0 2 1322.87 89.69 -9 0 2 1382.26 85.39 9 0 -2 1368.96 89.69 -10 0 2 5.00 3.30 -10 0 2 17.20 9.50 10 0 -2 -2.30 6.90 -11 0 2 37.40 30.10 -11 0 2 44.10 5.40 11 0 -2 35.70 11.00 -12 0 2 20.20 27.60 -13 0 2 4.80 3.70 -13 0 2 24.60 28.70 -12 0 -3 26.70 29.60 11 0 3 18.10 17.60 -11 0 -3 15.30 23.70 10 0 3 8.30 10.10 -10 0 -3 -0.80 2.00 -10 0 -3 54.19 31.00 9 0 3 -0.70 8.20 -9 0 -3 -1.00 1.90 -9 0 -3 11.20 25.50 8 0 3 16.50 8.20 -8 0 -3 8.00 20.70 7 0 3 0.60 5.70 -7 0 -3 11.80 18.00 -7 0 -3 -1.20 1.40 6 0 3 -1.90 4.50 -6 0 -3 -3.10 15.30 -6 0 -3 0.20 1.20 5 0 3 -1.00 4.60 5 0 3 -1.50 1.20 -5 0 -3 -2.30 13.30 -5 0 -3 0.50 1.10 4 0 3 -0.10 4.20 4 0 3 -0.70 1.00 -4 0 -3 -0.60 0.90 -4 0 -3 -3.50 11.50 3 0 3 14.30 13.20 3 0 3 1.60 0.90 -3 0 -3 -0.70 12.70 2 0 3 -25.20 11.00 2 0 3 1.90 0.70 -2 0 -3 0.30 10.90 1 0 3 -3.20 15.60 -1 0 -3 -3.50 10.10 0 0 3 6.00 5.10 0 0 3 3.50 8.80 0 0 -3 10.50 8.70 -1 0 3 2.60 3.80 -1 0 3 6.80 2.50 1 0 -3 1.00 2.30 1 0 -3 0.10 3.80 -2 0 3 3.10 3.10 -2 0 3 5.00 3.30 -2 0 3 -1.40 1.40 2 0 -3 1.20 3.10 2 0 -3 4.40 3.30 -3 0 3 -1.10 3.00 -3 0 3 -2.10 1.50 3 0 -3 0.00 3.00 3 0 -3 -2.30 3.70 -4 0 3 -1.00 1.70 -4 0 3 0.90 3.60 4 0 -3 -3.50 3.30 -5 0 3 5.50 2.40 -5 0 3 1.70 4.50 5 0 -3 -1.00 3.90 -6 0 3 -0.50 2.10 -6 0 3 -0.30 4.70 6 0 -3 5.60 4.70 -7 0 3 -1.70 2.20 -7 0 3 -4.50 4.50 7 0 -3 -0.60 4.60 -8 0 3 5.20 6.20 -8 0 3 1.20 2.60 8 0 -3 5.70 5.60 -9 0 3 -3.10 3.00 -9 0 3 0.80 7.00 9 0 -3 6.00 6.80 -10 0 3 -11.20 7.00 -10 0 3 -3.50 3.10 10 0 -3 1.70 7.10 -11 0 3 -4.70 7.50 -11 0 3 5.90 3.40 11 0 -3 1.10 7.80 -12 0 3 -2.80 24.50 -12 0 3 -1.60 3.60 -13 0 3 -28.20 23.50 -13 0 3 0.20 3.90 12 0 4 23.60 17.30 -12 0 -4 71.09 35.20 -11 0 -4 -16.70 22.70 10 0 4 -1.10 10.10 -10 0 -4 -24.30 20.70 -10 0 -4 5.10 1.80 9 0 4 96.99 14.60 -9 0 -4 106.29 7.20 -9 0 -4 51.59 37.00 8 0 4 334.87 26.60 -8 0 -4 299.37 19.20 -8 0 -4 239.48 41.60 7 0 4 190.48 19.10 -7 0 -4 218.08 13.50 -7 0 -4 197.28 33.60 6 0 4 199.28 24.60 -6 0 -4 197.08 31.50 -6 0 -4 239.88 14.60 5 0 4 248.68 21.10 5 0 4 281.77 17.40 -5 0 -4 287.27 36.00 4 0 4 48.10 7.60 4 0 4 49.90 3.50 4 0 4 37.60 18.00 -4 0 -4 32.30 17.50 3 0 4 498.05 44.70 3 0 4 493.35 30.40 -3 0 -4 430.06 55.89 2 0 4 3.80 12.80 2 0 4 7.20 1.00 -2 0 -4 15.70 12.00 1 0 4 192.98 24.70 -1 0 -4 207.78 23.80 0 0 4 80.19 10.80 0 0 4 88.09 14.90 0 0 -4 66.79 13.60 -1 0 4 104.19 8.90 -1 0 4 110.99 11.30 1 0 -4 129.79 8.90 -2 0 4 36.80 5.10 -2 0 4 56.09 4.20 -2 0 4 47.20 6.40 2 0 -4 47.00 5.80 2 0 -4 43.80 5.70 -3 0 4 117.09 9.50 3 0 -4 111.39 9.40 3 0 -4 96.39 8.90 -4 0 4 1547.15 107.39 -4 0 4 1713.33 105.99 4 0 -4 1756.52 107.49 4 0 -4 1783.92 107.49 -5 0 4 1041.40 71.99 5 0 -4 1195.18 72.09 -6 0 4 76.69 6.30 -6 0 4 72.29 9.30 6 0 -4 57.99 8.40 -7 0 4 27.70 3.60 -7 0 4 22.10 6.50 7 0 -4 18.20 5.90 -8 0 4 342.27 28.50 -8 0 4 394.66 25.20 8 0 -4 403.96 28.80 -9 0 4 232.88 16.00 -9 0 4 216.08 20.70 9 0 -4 223.98 20.20 -10 0 4 74.59 7.50 -10 0 4 73.69 12.90 10 0 -4 44.70 10.20 -11 0 4 21.00 9.70 -11 0 4 22.50 4.60 11 0 -4 6.40 9.30 -12 0 4 -5.20 8.80 -12 0 4 3.80 3.90 12 0 -4 2.80 9.00 -13 0 4 35.50 30.40 -13 0 4 16.50 8.20 11 0 5 20.50 19.00 -11 0 -5 26.00 27.10 10 0 5 -3.10 10.10 -10 0 -5 20.20 24.10 9 0 5 -11.50 8.30 -9 0 -5 0.60 23.80 8 0 5 -10.30 7.30 -8 0 -5 -15.90 19.00 7 0 5 1.10 6.30 -7 0 -5 -11.40 17.90 6 0 5 -2.10 5.60 -6 0 -5 -5.80 15.90 5 0 5 -4.60 4.90 -5 0 -5 12.70 16.40 4 0 5 -6.40 13.70 -4 0 -5 0.50 13.60 3 0 5 0.90 0.80 3 0 5 -3.00 14.10 -3 0 -5 -8.10 13.10 2 0 5 0.30 13.90 -2 0 -5 5.40 12.90 1 0 5 2.60 11.40 -1 0 -5 -14.40 10.40 0 0 5 4.40 9.50 0 0 5 -0.40 5.70 0 0 -5 6.40 10.60 -1 0 5 2.60 5.00 -1 0 5 8.90 9.00 -1 0 5 0.10 2.60 -2 0 5 3.70 3.90 -2 0 5 -0.40 1.60 -2 0 5 -3.40 2.80 2 0 -5 -4.60 5.20 2 0 -5 -1.00 2.80 -3 0 5 -2.90 3.20 -3 0 5 0.10 3.50 -3 0 5 -0.40 1.80 3 0 -5 -2.50 2.90 3 0 -5 -1.40 3.50 -4 0 5 -2.40 1.90 -4 0 5 0.90 3.80 4 0 -5 -5.40 5.70 4 0 -5 -0.30 3.50 -5 0 5 1.40 2.40 -5 0 5 -0.10 4.00 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3 0 97.09 7.00 -7 3 0 116.89 12.10 6 -3 0 34.40 6.70 -6 3 0 26.20 6.60 -6 3 0 34.70 3.60 5 -3 0 50.79 7.10 -5 3 0 60.29 8.00 -5 3 0 53.99 4.40 4 -3 0 173.98 14.40 -4 3 0 202.98 15.00 3 -3 0 49.70 5.90 -3 3 0 32.70 5.20 2 -3 0 2138.19 152.08 -2 3 0 2749.12 152.38 1 -3 0 238.78 15.30 1 -3 0 226.28 17.90 -1 3 0 218.28 17.80 -1 3 0 232.38 15.30 0 -3 0 4.50 4.20 0 3 0 10.20 4.50 0 3 0 9.70 1.40 -1 -3 0 210.08 16.60 -1 -3 0 206.68 13.70 1 3 0 210.18 16.70 1 3 0 221.58 16.70 1 3 0 221.58 13.70 -2 -3 0 2224.28 164.98 -2 -3 0 2632.64 166.48 2 3 0 2804.92 167.18 2 3 0 2812.92 163.38 2 3 0 2689.93 165.28 -3 -3 0 37.00 3.80 -3 -3 0 18.20 11.20 3 3 0 51.59 6.30 3 3 0 44.60 3.80 3 3 0 55.19 9.00 -4 -3 0 187.08 11.50 -4 -3 0 188.08 23.30 4 3 0 164.58 17.10 4 3 0 171.18 14.10 4 3 0 158.68 11.50 -5 -3 0 42.00 4.40 -5 -3 0 44.20 16.00 5 3 0 44.80 4.50 5 3 0 72.09 11.90 5 3 0 46.70 7.20 -6 -3 0 44.80 17.80 6 3 0 31.00 10.70 6 3 0 40.10 4.30 6 3 0 34.80 7.10 -7 -3 0 96.69 7.30 -7 -3 0 85.89 22.40 7 3 0 115.89 16.00 7 3 0 93.79 11.70 7 3 0 83.19 7.30 -8 -3 0 73.39 24.30 -8 -3 0 69.69 6.40 8 3 0 60.89 6.20 8 3 0 68.79 10.80 8 3 0 96.49 17.60 -9 -3 0 97.99 8.10 -9 -3 0 134.69 30.60 9 3 0 91.09 8.10 9 3 0 98.39 13.90 9 3 0 87.19 17.60 -10 -3 0 123.49 34.00 -10 -3 0 113.19 9.50 10 3 0 143.09 17.40 10 3 0 121.79 20.70 10 3 0 111.79 9.50 -11 -3 0 6.40 3.30 11 3 0 -13.30 12.40 11 3 0 13.00 10.40 -12 -3 0 33.30 30.00 -12 -3 0 5.20 3.40 12 3 0 2.80 15.30 -13 -3 0 14.60 28.50 -13 -3 0 47.90 5.40 13 3 0 33.00 16.60 -12 3 -1 23.10 28.60 11 -3 1 18.80 10.20 -11 3 -1 15.90 27.60 -11 3 -1 4.90 2.60 10 -3 1 42.80 11.20 -10 3 -1 45.80 30.00 -10 3 -1 47.50 4.80 9 -3 1 234.78 21.00 -9 3 -1 207.88 14.20 -9 3 -1 165.28 36.70 8 -3 1 430.56 34.70 -8 3 -1 499.65 30.40 -8 3 -1 424.26 51.39 -8 3 -1 508.05 35.40 -7 3 -1 240.38 19.40 -7 3 -1 216.88 14.70 6 -3 1 60.39 8.10 -6 3 -1 50.99 8.30 -6 3 -1 61.69 4.80 5 -3 1 74.39 9.10 -5 3 -1 80.89 5.60 -5 3 -1 73.29 9.50 4 -3 1 996.40 65.19 -4 3 -1 1037.80 65.39 3 -3 1 447.06 30.50 -3 3 -1 480.05 30.70 2 -3 1 260.07 18.90 -2 3 -1 309.37 19.20 1 -3 1 30.10 2.60 1 -3 1 29.40 3.40 -1 3 -1 36.00 3.60 -1 3 -1 31.00 2.60 0 -3 1 20.50 5.80 0 -3 1 13.20 1.60 0 3 -1 19.70 1.90 0 3 -1 19.10 5.30 -1 -3 1 45.90 3.50 -1 -3 1 55.39 7.00 1 3 -1 30.80 3.40 1 3 -1 34.40 5.70 -2 -3 1 500.95 31.40 -2 -3 1 450.45 34.10 2 3 -1 494.85 33.40 2 3 -1 513.45 31.40 2 3 -1 521.95 32.40 -3 -3 1 367.56 22.60 -3 -3 1 355.26 28.80 3 3 -1 341.87 24.10 3 3 -1 339.67 25.20 3 3 -1 363.56 22.60 -4 -3 1 68.09 5.10 -4 -3 1 76.09 15.10 4 3 -1 66.39 9.90 4 3 -1 54.09 6.80 4 3 -1 47.20 4.90 -5 -3 1 22.00 13.90 -5 -3 1 28.40 3.30 5 3 -1 30.90 3.30 5 3 -1 25.90 5.90 5 3 -1 31.60 8.70 -6 -3 1 100.59 7.80 6 3 -1 99.59 7.80 6 3 -1 101.19 11.40 6 3 -1 135.69 15.60 -7 -3 1 154.78 26.60 -7 -3 1 133.89 8.90 7 3 -1 100.49 8.70 7 3 -1 125.49 15.70 7 3 -1 105.99 12.60 -8 -3 1 405.66 25.30 -8 -3 1 403.66 43.50 8 3 -1 359.66 25.20 8 3 -1 375.66 29.40 8 3 -1 409.56 33.30 -9 -3 1 338.77 21.70 -9 -3 1 314.97 42.90 9 3 -1 320.17 31.40 9 3 -1 314.57 21.80 9 3 -1 325.07 27.00 -10 -3 1 59.69 28.10 -10 -3 1 70.09 7.00 10 3 -1 66.59 12.10 10 3 -1 62.49 6.40 10 3 -1 49.10 14.60 -11 -3 1 12.30 3.70 -11 -3 1 17.00 25.50 11 3 -1 -10.80 7.10 11 3 -1 -7.40 11.90 -12 -3 1 -21.60 23.30 -12 -3 1 20.90 4.40 12 3 -1 8.90 19.90 -13 -3 1 28.10 28.50 -13 -3 1 46.40 5.50 13 3 -1 7.00 14.70 -12 3 -2 76.39 36.30 11 -3 2 40.00 12.70 -11 3 -2 53.09 5.00 -11 3 -2 12.10 27.80 10 -3 2 368.36 30.80 -10 3 -2 353.16 23.20 -10 3 -2 425.76 55.59 9 -3 2 91.99 12.60 -9 3 -2 94.49 30.70 -9 3 -2 65.79 5.60 8 -3 2 128.19 15.30 -8 3 -2 139.79 9.40 -8 3 -2 132.29 32.20 7 -3 2 22.30 7.30 -7 3 -2 27.10 2.70 -7 3 -2 45.50 21.40 6 -3 2 6.30 5.20 -6 3 -2 12.20 1.80 -6 3 -2 5.40 15.90 5 -3 2 5.00 4.40 -5 3 -2 5.60 4.60 -5 3 -2 24.80 17.50 -5 3 -2 1.30 1.20 4 -3 2 983.70 67.39 -4 3 -2 1065.99 67.59 -4 3 -2 1099.19 65.39 3 -3 2 37.30 5.40 -3 3 -2 51.39 6.00 2 -3 2 1247.98 82.69 -2 3 -2 1348.67 82.69 -2 3 -2 1353.16 81.69 1 -3 2 1309.37 79.19 1 -3 2 1286.27 79.59 -1 3 -2 1221.48 79.19 -1 3 -2 1291.07 79.59 0 -3 2 143.49 10.70 0 3 -2 187.88 10.80 0 3 -2 178.78 17.30 -1 -3 2 81.89 8.70 -1 -3 2 78.19 6.40 1 3 -2 97.79 6.50 1 3 -2 99.79 6.90 1 3 -2 104.79 9.10 -2 -3 2 1492.75 98.99 -2 -3 2 1617.54 99.99 -2 -3 2 1523.15 99.69 2 3 -2 1618.34 99.69 2 3 -2 1634.04 99.89 2 3 -2 1668.03 99.09 -3 -3 2 742.13 43.60 -3 -3 2 611.54 44.60 3 3 -2 696.73 44.70 3 3 -2 671.93 44.90 3 3 -2 736.83 43.60 -4 -3 2 123.79 12.00 -4 -3 2 167.38 10.20 4 3 -2 147.19 10.10 4 3 -2 135.69 13.60 4 3 -2 145.49 12.20 -5 -3 2 22.80 3.10 -5 -3 2 13.20 5.10 5 3 -2 33.20 7.80 5 3 -2 21.50 5.70 5 3 -2 16.00 2.70 -6 -3 2 383.16 28.70 -6 -3 2 414.16 26.00 6 3 -2 389.26 26.00 6 3 -2 408.26 28.80 6 3 -2 420.76 30.60 -7 -3 2 181.38 12.60 -7 -3 2 199.68 28.30 7 3 -2 176.28 19.40 7 3 -2 175.68 20.80 7 3 -2 172.98 12.50 -8 -3 2 185.48 30.90 -8 -3 2 149.99 11.10 8 3 -2 137.19 15.30 8 3 -2 170.58 19.80 8 3 -2 144.99 11.00 -9 -3 2 37.60 23.50 -9 -3 2 46.50 5.10 9 3 -2 39.30 13.50 9 3 -2 36.40 9.20 9 3 -2 33.00 4.60 -10 -3 2 2.50 21.30 -10 -3 2 11.80 3.60 10 3 -2 8.90 12.30 10 3 -2 4.10 7.90 -11 -3 2 5.30 23.90 -11 -3 2 -1.70 3.30 11 3 -2 -7.00 11.10 11 3 -2 -9.50 8.00 -12 -3 2 52.69 31.90 12 3 -2 33.80 15.40 -13 -3 2 4.10 27.90 -13 -3 2 5.40 6.40 13 3 -2 2.60 13.70 -12 3 -3 -9.60 29.20 11 -3 3 17.70 11.00 -11 3 -3 -9.00 27.30 10 -3 3 141.79 17.70 -10 3 -3 133.89 37.70 -10 3 -3 111.59 7.80 9 -3 3 132.59 15.50 -9 3 -3 108.59 7.60 -9 3 -3 109.19 36.60 8 -3 3 51.59 10.00 -8 3 -3 2.90 21.50 -8 3 -3 50.89 4.00 7 -3 3 14.10 6.80 -7 3 -3 8.50 18.10 6 -3 3 7.30 5.30 -6 3 -3 -19.40 13.10 5 -3 3 538.45 36.60 -5 3 -3 530.75 50.59 4 -3 3 1479.75 93.39 -4 3 -3 1448.46 104.19 3 -3 3 66.59 7.30 -3 3 -3 44.90 17.80 2 -3 3 399.86 25.60 -2 3 -3 374.86 24.20 -2 3 -3 402.26 36.00 1 -3 3 20.00 2.00 -1 3 -3 21.10 1.90 -1 3 -3 37.10 12.80 0 -3 3 2013.00 126.79 0 3 -3 2003.80 126.59 0 3 -3 1910.01 122.39 -1 -3 3 2528.35 158.18 -1 -3 3 2684.83 159.28 1 3 -3 2437.46 158.48 1 3 -3 2472.35 156.98 -2 -3 3 2055.59 124.79 -2 -3 3 1789.42 124.19 2 3 -3 2066.69 124.19 2 3 -3 2083.39 124.79 -3 -3 3 321.17 22.30 -3 -3 3 282.97 21.10 3 3 -3 364.46 21.20 3 3 -3 353.26 22.40 -4 -3 3 68.89 7.90 -4 -3 3 78.29 6.10 4 3 -3 70.79 5.90 4 3 -3 63.49 7.80 4 3 -3 78.69 9.00 -5 -3 3 545.85 41.00 -5 -3 3 683.23 39.20 5 3 -3 588.44 39.00 5 3 -3 632.84 41.50 5 3 -3 620.34 41.10 -6 -3 3 149.59 14.90 -6 -3 3 185.58 12.30 6 3 -3 167.38 12.10 6 3 -3 192.58 16.90 6 3 -3 174.68 14.90 -7 -3 3 585.34 34.70 -7 -3 3 483.45 37.50 7 3 -3 562.74 39.00 7 3 -3 558.64 37.70 7 3 -3 506.75 34.60 -8 -3 3 929.31 56.29 -8 -3 3 855.61 59.79 8 3 -3 877.71 56.19 8 3 -3 907.61 61.29 8 3 -3 854.71 59.49 -9 -3 3 399.36 46.50 -9 -3 3 458.95 28.90 9 3 -3 442.56 35.80 9 3 -3 422.66 33.00 9 3 -3 437.36 28.80 -10 -3 3 8.60 3.60 -10 -3 3 6.40 20.90 10 3 -3 20.30 8.70 10 3 -3 15.30 12.00 -11 -3 3 83.79 8.40 -11 -3 3 75.09 29.60 11 3 -3 100.39 18.20 11 3 -3 64.59 12.50 -12 -3 3 145.49 11.50 -12 -3 3 103.69 47.20 12 3 -3 116.79 19.50 -13 -3 3 15.10 4.60 -13 -3 3 7.60 26.40 13 3 -3 2.10 18.20 -11 3 -4 50.39 30.50 10 -3 4 129.69 18.10 -10 3 -4 89.09 36.20 9 -3 4 164.28 19.20 -9 3 -4 141.39 35.20 8 -3 4 17.20 8.10 -8 3 -4 11.90 22.60 7 -3 4 78.19 11.30 -7 3 -4 99.59 27.40 6 -3 4 -4.00 5.20 -6 3 -4 -6.40 13.90 5 -3 4 364.96 26.10 -5 3 -4 346.17 40.70 4 -3 4 81.89 9.20 -4 3 -4 83.69 21.20 3 -3 4 73.19 8.10 -3 3 -4 76.09 21.10 2 -3 4 11.70 3.50 2 -3 4 8.00 0.90 -2 3 -4 3.70 13.60 1 -3 4 690.83 44.10 1 -3 4 737.23 53.29 -1 3 -4 720.23 44.20 -1 3 -4 693.33 52.79 0 -3 4 393.06 30.70 0 -3 4 318.47 22.20 0 3 -4 358.26 29.70 0 3 -4 370.16 22.30 -1 -3 4 499.15 33.50 -1 -3 4 530.05 33.70 -1 -3 4 618.64 38.90 1 3 -4 533.75 33.60 1 3 -4 527.85 33.60 1 3 -4 523.15 37.10 -2 -3 4 558.64 35.80 -2 -3 4 514.65 33.40 -2 -3 4 461.75 32.80 2 3 -4 551.74 32.90 2 3 -4 522.25 33.30 -3 -3 4 99.39 8.60 -3 -3 4 73.69 6.90 3 3 -4 96.39 8.40 3 3 -4 109.79 7.10 -4 -3 4 34.80 6.00 -4 -3 4 29.20 3.60 4 3 -4 38.80 5.50 4 3 -4 35.80 3.70 -5 -3 4 1817.82 104.39 -5 -3 4 1587.14 107.19 5 3 -4 1648.04 105.39 5 3 -4 1663.13 105.99 5 3 -4 1625.04 104.29 -6 -3 4 1235.08 87.39 -6 -3 4 1485.55 85.39 6 3 -4 1304.17 85.19 6 3 -4 1385.56 87.29 6 3 -4 1386.96 87.59 -7 -3 4 333.47 22.40 -7 -3 4 326.77 25.50 7 3 -4 336.27 25.20 7 3 -4 341.97 22.30 7 3 -4 347.17 26.30 -8 -3 4 269.17 17.10 -8 -3 4 253.27 21.10 8 3 -4 238.58 20.40 8 3 -4 253.87 22.60 8 3 -4 215.38 16.70 -9 -3 4 19.30 4.00 -9 -3 4 20.80 8.10 9 3 -4 12.70 7.40 9 3 -4 31.50 11.70 9 3 -4 17.40 3.70 -10 -3 4 2.10 7.60 -10 -3 4 6.10 3.80 10 3 -4 1.60 7.00 10 3 -4 2.50 10.90 -11 -3 4 145.09 11.70 -11 -3 4 115.89 32.80 11 3 -4 140.69 17.50 11 3 -4 133.09 19.50 -12 -3 4 259.97 19.40 -12 -3 4 261.67 45.80 12 3 -4 243.98 28.90 -13 -3 4 105.59 37.40 -13 -3 4 108.29 10.40 13 3 -4 109.89 21.10 -11 3 -5 159.78 38.20 10 -3 5 201.28 22.00 -10 3 -5 123.89 39.30 9 -3 5 23.50 9.90 -9 3 -5 7.70 25.20 8 -3 5 0.40 7.60 -8 3 -5 3.40 28.90 7 -3 5 40.70 9.00 -7 3 -5 28.00 22.30 6 -3 5 37.70 7.90 -6 3 -5 16.70 19.90 5 -3 5 224.18 18.00 -5 3 -5 197.58 32.20 4 -3 5 95.09 10.00 -4 3 -5 65.49 20.50 3 -3 5 61.89 7.40 -3 3 -5 58.69 20.30 2 -3 5 28.80 16.50 2 -3 5 27.20 2.10 -2 3 -5 39.20 17.70 1 -3 5 533.85 45.10 1 -3 5 548.55 34.50 -1 3 -5 551.34 34.50 -1 3 -5 583.84 45.60 0 -3 5 301.87 28.40 0 -3 5 294.27 18.90 0 3 -5 277.07 27.40 0 3 -5 303.37 18.90 -1 -3 5 367.26 24.70 -1 -3 5 409.56 25.10 1 3 -5 385.86 29.90 1 3 -5 392.66 24.70 -2 -3 5 152.48 10.80 -2 -3 5 140.29 11.50 -2 -3 5 162.08 17.00 2 3 -5 169.98 10.80 2 3 -5 172.88 11.40 -3 -3 5 27.30 4.60 -3 -3 5 25.90 3.30 3 3 -5 29.50 4.50 3 3 -5 28.10 3.20 -4 -3 5 217.18 16.70 -4 -3 5 217.78 14.90 4 3 -5 225.98 14.90 4 3 -5 222.88 16.30 -5 -3 5 0.80 4.40 -5 -3 5 4.90 2.60 5 3 -5 20.60 5.10 5 3 -5 18.40 2.70 -6 -3 5 9.80 3.30 -6 -3 5 16.60 5.80 6 3 -5 14.20 2.80 6 3 -5 19.60 5.30 -7 -3 5 6.80 3.00 -7 -3 5 0.70 5.50 7 3 -5 3.70 6.30 7 3 -5 -0.50 4.50 7 3 -5 1.90 2.50 -8 -3 5 167.48 17.00 -8 -3 5 197.58 13.30 8 3 -5 188.78 16.70 8 3 -5 163.18 12.90 8 3 -5 176.18 18.10 -9 -3 5 15.30 3.90 -9 -3 5 17.30 8.20 9 3 -5 31.20 16.40 9 3 -5 16.30 3.80 9 3 -5 27.80 7.80 -10 -3 5 27.40 4.80 -10 -3 5 8.80 8.70 10 3 -5 29.00 9.00 10 3 -5 16.80 11.00 -11 -3 5 235.48 22.50 -11 -3 5 190.28 15.10 11 3 -5 219.48 23.90 11 3 -5 174.68 20.20 -12 -3 5 198.58 41.20 -12 -3 5 271.07 19.10 12 3 -5 283.07 29.20 12 3 -5 240.48 34.10 -13 -3 5 134.99 12.30 -13 -3 5 112.59 33.40 13 3 -5 165.28 23.30 -11 3 -6 30.80 28.00 10 -3 6 140.09 17.80 -10 3 -6 58.29 28.70 9 -3 6 9.00 10.00 -9 3 -6 28.90 22.20 8 -3 6 15.80 9.50 -8 3 -6 8.40 25.30 7 -3 6 83.89 12.30 -7 3 -6 105.59 27.40 6 -3 6 170.88 18.80 -6 3 -6 158.48 30.40 5 -3 6 500.15 34.90 -5 3 -6 485.55 50.89 4 -3 6 391.76 28.10 -4 3 -6 407.56 43.10 3 -3 6 66.39 8.30 -3 3 -6 54.39 18.70 2 -3 6 99.79 22.70 2 -3 6 117.69 7.70 -2 3 -6 153.68 25.00 1 -3 6 637.44 41.00 1 -3 6 634.54 52.49 -1 3 -6 726.63 53.09 0 -3 6 1246.88 91.59 0 -3 6 1313.67 83.39 0 3 -6 1370.66 83.29 0 3 -6 1419.66 91.59 -1 -3 6 300.57 20.80 -1 -3 6 301.47 28.50 -1 -3 6 314.97 20.30 1 3 -6 333.07 27.50 1 3 -6 326.77 20.20 -2 -3 6 99.79 8.00 -2 -3 6 103.59 14.80 -2 -3 6 88.29 6.90 2 3 -6 83.99 6.70 2 3 -6 84.99 7.50 -3 -3 6 84.09 8.70 3 3 -6 92.09 8.40 3 3 -6 99.39 7.20 -4 -3 6 15.00 4.50 -4 -3 6 11.80 2.80 4 3 -6 10.60 2.50 4 3 -6 8.10 3.90 -5 -3 6 177.08 12.80 -5 -3 6 177.88 15.00 5 3 -6 183.78 14.70 5 3 -6 186.28 12.70 -6 -3 6 772.82 51.89 -6 -3 6 783.62 49.60 6 3 -6 723.33 51.39 6 3 -6 833.92 49.60 -7 -3 6 84.99 7.40 -7 -3 6 74.39 10.40 7 3 -6 67.39 9.40 7 3 -6 67.29 6.80 -8 -3 6 14.20 3.80 -8 -3 6 4.90 6.30 8 3 -6 17.60 8.00 8 3 -6 23.10 3.90 8 3 -6 17.50 6.60 -9 -3 6 19.40 8.80 -9 -3 6 30.70 4.90 9 3 -6 32.20 9.70 9 3 -6 21.10 7.70 -10 -3 6 17.50 4.50 -10 -3 6 18.80 9.40 10 3 -6 32.60 8.90 10 3 -6 21.70 10.90 -11 -3 6 250.07 23.90 -11 -3 6 214.98 17.10 11 3 -6 228.38 23.70 11 3 -6 249.08 25.10 -12 -3 6 156.68 12.40 -12 -3 6 123.99 17.90 12 3 -6 152.28 23.90 12 3 -6 112.19 18.90 -13 -3 6 5.90 24.90 -13 -3 6 14.20 5.10 13 3 -6 25.90 13.90 10 -3 7 44.90 13.60 -10 3 -7 15.30 27.20 9 -3 7 37.60 18.40 -9 3 -7 -0.70 23.80 8 -3 7 -5.80 8.60 -8 3 -7 6.30 20.60 7 -3 7 1.50 7.50 -6 3 -7 14.80 19.20 5 -3 7 110.99 12.90 -5 3 -7 119.49 29.10 -4 3 -7 91.69 24.40 3 -3 7 31.00 18.50 -3 3 -7 -10.40 14.70 2 -3 7 52.69 19.70 2 -3 7 111.99 7.20 -2 3 -7 150.78 25.40 1 -3 7 16.30 2.10 1 -3 7 6.10 13.20 -1 3 -7 31.60 15.10 0 -3 7 36.70 3.80 0 -3 7 38.20 14.50 0 3 -7 45.80 14.70 -1 -3 7 173.88 12.70 -1 -3 7 186.48 22.80 -1 -3 7 178.18 12.00 1 3 -7 182.18 21.30 -2 -3 7 199.28 15.00 -2 -3 7 243.28 23.60 -2 -3 7 201.48 14.10 2 3 -7 200.78 14.70 2 3 -7 229.58 14.10 -3 -3 7 63.89 5.80 -3 -3 7 61.59 7.40 -3 -3 7 63.29 13.10 3 3 -7 59.69 6.70 3 3 -7 55.99 5.40 -4 -3 7 267.27 18.40 -4 -3 7 227.68 16.40 4 3 -7 255.17 16.40 4 3 -7 230.58 17.60 -5 -3 7 260.47 17.60 -5 -3 7 251.57 19.60 5 3 -7 271.47 19.40 5 3 -7 259.67 17.50 -6 -3 7 130.89 11.00 -6 -3 7 146.29 13.90 6 3 -7 169.98 11.30 6 3 -7 141.99 13.20 -7 -3 7 29.30 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124.99 16.30 -9 6 -7 101.89 38.00 8 -6 7 114.99 14.50 -8 6 -7 66.19 34.50 7 -6 7 4.20 7.70 -7 6 -7 -7.70 17.30 6 -6 7 10.60 7.20 -6 6 -7 -11.70 19.10 5 -6 7 122.39 13.20 -5 6 -7 150.68 31.20 4 -6 7 147.59 13.10 -4 6 -7 122.59 26.70 3 -6 7 92.39 9.30 -3 6 -7 99.29 24.50 2 -6 7 56.49 6.60 2 -6 7 56.79 4.40 -2 6 -7 97.79 21.90 1 -6 7 151.98 10.60 -1 6 -7 160.48 10.60 -1 6 -7 193.68 26.40 0 -6 7 7.80 12.80 0 -6 7 10.30 2.30 0 6 -7 11.30 12.30 0 6 -7 14.00 2.30 -1 -6 7 162.38 21.40 1 6 -7 157.28 19.40 1 6 -7 130.89 9.70 -2 -6 7 312.47 21.70 -2 -6 7 354.46 24.90 -2 -6 7 311.97 29.10 2 6 -7 347.97 21.70 -3 -6 7 349.17 22.50 -3 -6 7 342.07 23.20 -3 -6 7 341.77 27.50 -3 -6 7 332.17 21.80 3 6 -7 312.37 22.00 3 6 -7 314.37 21.70 -4 -6 7 806.12 50.29 -4 -6 7 793.92 52.49 -4 -6 7 686.53 49.00 4 6 -7 803.92 49.20 4 6 -7 784.52 49.99 -5 -6 7 50.99 5.50 -5 -6 7 54.79 8.80 5 6 -7 54.39 7.20 -6 -6 7 37.70 4.80 -6 -6 7 45.90 7.50 6 6 -7 44.30 6.80 6 6 -7 26.40 4.00 -7 -6 7 681.83 49.50 -7 -6 7 754.62 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96.89 10.30 -4 11 -8 121.69 8.60 -4 11 -8 94.19 29.30 3 -11 8 57.79 17.20 -3 11 -8 93.29 25.70 -3 11 -8 46.40 4.60 2 -11 8 7.90 2.40 2 -11 8 0.80 10.20 -2 11 -8 3.70 16.50 -2 11 -8 10.50 2.90 1 -11 8 39.90 4.30 1 -11 8 22.50 12.30 -1 11 -8 33.50 18.00 -1 11 -8 50.79 4.80 0 -11 8 280.57 18.90 0 11 -8 281.07 18.90 0 11 -8 284.17 31.50 -1 -11 8 109.09 16.10 -1 -11 8 80.59 7.60 1 11 -8 102.89 17.70 1 11 -8 78.09 7.50 -2 -11 8 58.49 11.60 -2 -11 8 39.80 5.10 2 11 -8 39.60 5.00 -3 -11 8 80.89 13.00 -3 -11 8 74.99 7.70 3 11 -8 82.79 7.70 -4 -11 8 119.29 9.70 -4 -11 8 118.09 14.50 4 11 -8 90.69 9.10 -5 -11 8 287.97 19.50 -5 -11 8 280.37 22.90 5 11 -8 277.77 19.40 5 11 -8 261.87 20.00 -6 -11 8 344.37 22.30 6 11 -8 300.57 22.00 6 11 -8 310.77 23.50 -7 -11 8 59.49 7.00 7 11 -8 67.89 9.90 7 11 -8 57.49 7.10 -8 -11 8 51.09 6.50 8 11 -8 50.69 6.70 8 11 -8 37.30 8.90 -9 -11 8 223.38 17.50 9 11 -8 212.48 17.30 9 11 -8 253.07 21.50 -10 -11 8 548.05 36.70 10 11 -8 541.85 40.80 11 11 -8 166.98 19.50 7 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17.00 12.00 9 12 -2 6.60 4.60 -10 -12 2 118.99 10.90 10 12 -2 115.19 19.40 10 12 -2 123.19 13.00 10 12 -2 110.19 16.90 -11 -12 2 73.29 7.90 -11 -12 2 58.79 21.20 11 12 -2 64.99 21.20 10 -12 3 -11.40 13.10 -10 12 -3 4.30 2.70 -10 12 -3 -11.80 26.00 -10 12 -3 1.40 2.10 9 -12 3 -1.30 7.50 -9 12 -3 5.90 2.40 -9 12 -3 -9.30 25.70 8 -12 3 3.10 6.90 -8 12 -3 0.90 2.30 7 -12 3 88.19 22.00 7 -12 3 113.29 13.60 -7 12 -3 123.39 8.90 -7 12 -3 125.09 13.90 6 -12 3 12.60 13.40 6 -12 3 2.80 5.20 -6 12 -3 0.20 5.50 -6 12 -3 7.00 2.60 5 -12 3 -3.00 11.70 5 -12 3 11.60 4.80 -5 12 -3 8.00 5.50 -5 12 -3 7.30 2.50 4 -12 3 165.68 24.50 4 -12 3 166.58 13.20 -4 12 -3 167.38 11.60 -4 12 -3 162.98 13.80 3 -12 3 81.49 16.60 -3 12 -3 79.59 6.90 -3 12 -3 88.89 8.70 2 -12 3 6.10 10.20 -2 12 -3 6.00 2.40 1 -12 3 96.99 15.70 1 -12 3 98.79 7.80 -1 12 -3 100.59 7.90 0 -12 3 22.50 3.30 0 -12 3 22.30 10.60 -1 -12 3 2.30 2.30 -1 -12 3 0.70 8.00 1 12 -3 6.90 3.00 1 12 -3 0.30 2.40 1 12 -3 8.00 8.30 -2 -12 3 29.90 4.10 -2 -12 3 35.70 10.70 2 12 -3 32.70 10.30 2 12 -3 38.00 4.60 -3 -12 3 5.10 2.80 -3 -12 3 7.90 7.60 3 12 -3 4.80 8.20 3 12 -3 3.10 2.80 3 12 -3 6.10 4.40 -4 -12 3 3.50 3.00 -4 -12 3 7.80 9.10 4 12 -3 3.70 8.30 4 12 -3 6.90 3.20 4 12 -3 7.80 4.80 -5 -12 3 106.29 16.30 -5 -12 3 78.19 8.10 5 12 -3 92.29 11.00 5 12 -3 87.79 8.30 5 12 -3 79.59 14.10 -6 -12 3 19.40 11.30 -6 -12 3 26.60 4.50 6 12 -3 24.60 4.40 6 12 -3 20.60 9.90 6 12 -3 21.70 6.70 -7 -12 3 10.20 4.40 7 12 -3 7.60 4.00 7 12 -3 7.00 6.30 7 12 -3 8.80 9.60 -8 -12 3 6.10 3.90 8 12 -3 1.40 9.70 8 12 -3 7.80 7.30 8 12 -3 10.30 6.10 -9 -12 3 86.79 9.20 9 12 -3 87.39 9.30 9 12 -3 89.99 16.50 9 12 -3 90.09 14.00 -10 -12 3 -2.00 3.80 10 12 -3 -7.30 10.90 10 12 -3 -11.30 8.50 -11 -12 3 16.70 16.20 -11 -12 3 8.70 4.50 11 12 -3 11.80 12.10 9 -12 4 18.50 8.70 -9 12 -4 27.80 2.90 -9 12 -4 25.80 29.90 8 -12 4 312.07 22.70 -8 12 -4 244.38 49.60 -8 12 -4 233.98 16.70 7 -12 4 171.88 30.80 7 -12 4 272.57 21.60 -7 12 -4 300.17 49.99 -7 12 -4 272.67 17.30 6 -12 4 125.09 12.60 6 -12 4 156.38 42.20 -6 12 -4 118.19 9.10 -6 12 -4 178.48 35.30 5 -12 4 7.10 13.30 5 -12 4 20.50 5.50 -5 12 -4 16.00 3.00 4 -12 4 42.40 5.80 4 -12 4 30.50 14.10 -4 12 -4 45.60 6.50 -4 12 -4 39.50 4.40 3 -12 4 867.61 60.59 -3 12 -4 739.23 49.40 2 -12 4 104.89 18.10 -2 12 -4 140.29 9.80 1 -12 4 133.29 19.10 1 -12 4 136.59 9.50 -1 12 -4 117.99 9.50 0 -12 4 58.19 15.20 0 -12 4 49.30 5.30 -1 -12 4 106.29 8.90 -1 -12 4 160.88 19.50 1 12 -4 113.49 9.00 -2 -12 4 128.19 16.70 -2 -12 4 92.89 8.30 2 12 -4 93.49 8.40 2 12 -4 136.59 17.40 -3 -12 4 162.88 13.00 -3 -12 4 184.68 19.90 3 12 -4 187.38 19.50 3 12 -4 182.18 14.10 3 12 -4 190.38 13.20 -4 -12 4 424.46 28.90 -4 -12 4 390.96 34.30 4 12 -4 436.76 34.40 4 12 -4 468.45 29.10 4 12 -4 461.35 30.50 -5 -12 4 304.47 29.10 -5 -12 4 385.96 23.50 5 12 -4 329.97 23.40 5 12 -4 337.57 28.80 5 12 -4 350.86 25.40 -6 -12 4 16.60 4.30 -6 -12 4 6.10 9.60 6 12 -4 17.80 4.20 6 12 -4 24.20 10.10 7 12 -4 124.59 14.70 7 12 -4 132.69 17.80 7 12 -4 138.79 11.70 -8 -12 4 128.29 10.70 8 12 -4 113.39 13.50 8 12 -4 96.89 15.80 8 12 -4 120.99 15.00 -9 -12 4 212.48 16.50 9 12 -4 214.18 24.00 9 12 -4 228.58 17.10 9 12 -4 226.28 21.70 -10 -12 4 58.39 7.00 10 12 -4 42.60 11.80 10 12 -4 61.09 14.80 -11 -12 4 38.50 6.00 11 12 -4 28.30 13.10 9 -12 5 39.00 9.80 -9 12 -5 -6.90 26.60 8 -12 5 14.70 7.40 -8 12 -5 37.00 29.70 7 -12 5 8.30 10.50 7 -12 5 29.40 20.10 -7 12 -5 4.70 23.40 -7 12 -5 9.60 2.40 6 -12 5 9.30 15.90 6 -12 5 -1.60 5.00 -6 12 -5 3.70 2.30 5 -12 5 -3.50 14.00 5 -12 5 3.50 4.60 -5 12 -5 -13.20 19.40 -5 12 -5 -2.60 2.20 4 -12 5 93.19 20.60 -4 12 -5 81.89 6.90 -4 12 -5 69.39 25.60 3 -12 5 101.99 19.40 -3 12 -5 59.59 23.50 -3 12 -5 53.89 5.70 2 -12 5 24.20 11.90 -2 12 -5 68.89 22.00 -2 12 -5 48.70 5.10 1 -12 5 45.20 12.50 1 -12 5 35.90 4.20 -1 12 -5 46.50 17.90 -1 12 -5 41.60 4.50 0 -12 5 7.90 2.60 0 12 -5 13.20 12.80 -1 -12 5 16.20 10.20 -1 -12 5 26.30 3.90 1 12 -5 33.00 11.70 1 12 -5 26.40 3.90 -2 -12 5 84.29 7.90 -2 -12 5 119.19 17.10 2 12 -5 92.99 8.00 -3 -12 5 40.00 5.00 -3 -12 5 30.60 10.10 3 12 -5 40.50 10.50 3 12 -5 43.50 5.90 3 12 -5 44.40 5.40 -4 -12 5 6.80 8.10 -4 -12 5 2.50 2.90 4 12 -5 3.80 7.70 4 12 -5 11.10 3.50 4 12 -5 6.90 4.60 -5 -12 5 -9.70 8.00 -5 -12 5 10.90 3.70 5 12 -5 17.40 8.60 5 12 -5 6.40 3.80 5 12 -5 2.80 5.10 -6 -12 5 7.20 8.90 -6 -12 5 2.00 3.40 6 12 -5 -5.90 7.40 6 12 -5 2.90 3.70 6 12 -5 -5.90 4.90 -7 -12 5 116.89 10.20 7 12 -5 96.49 14.70 7 12 -5 108.59 13.00 7 12 -5 113.59 10.50 -8 -12 5 19.70 4.50 8 12 -5 1.90 7.10 8 12 -5 4.80 4.10 8 12 -5 2.90 8.50 -9 -12 5 63.59 7.40 9 12 -5 52.79 10.90 9 12 -5 71.19 13.50 9 12 -5 74.19 8.40 -10 -12 5 12.20 4.80 10 12 -5 28.90 9.80 10 12 -5 21.20 11.10 -11 -12 5 -2.20 4.20 11 12 -5 0.90 9.90 8 -12 6 -0.30 6.20 -8 12 -6 -13.30 22.70 7 -12 6 41.10 14.00 -7 12 -6 30.50 26.80 6 -12 6 -0.80 5.10 6 -12 6 -17.60 13.50 -6 12 -6 4.20 2.10 -6 12 -6 3.40 21.50 5 -12 6 5.90 4.50 5 -12 6 -6.60 14.70 -5 12 -6 2.30 2.40 -5 12 -6 -5.90 19.90 4 -12 6 1199.38 85.09 -4 12 -6 1177.28 71.99 -4 12 -6 1017.40 91.29 3 -12 6 627.14 49.00 -3 12 -6 584.04 56.19 -3 12 -6 555.04 36.80 2 -12 6 105.29 19.10 2 -12 6 96.89 7.70 -2 12 -6 117.19 25.20 -2 12 -6 101.09 8.10 1 -12 6 16.50 10.30 1 -12 6 33.00 4.20 -1 12 -6 50.49 18.20 -1 12 -6 55.09 4.80 0 -12 6 5.80 10.10 0 -12 6 11.50 3.00 0 12 -6 13.80 4.10 0 12 -6 -0.90 12.40 -1 -12 6 143.29 18.30 -1 -12 6 133.69 10.20 1 12 -6 125.99 10.10 1 12 -6 145.19 19.80 -2 -12 6 315.87 27.30 -2 -12 6 302.47 20.60 2 12 -6 300.87 20.50 -3 -12 6 273.77 25.70 -3 -12 6 299.27 20.20 3 12 -6 303.77 20.20 -4 -12 6 173.08 12.80 -4 -12 6 150.88 18.40 4 12 -6 173.48 13.70 4 12 -6 169.68 12.90 -5 -12 6 157.88 12.90 -5 -12 6 169.28 19.00 5 12 -6 170.38 14.50 5 12 -6 175.48 18.40 5 12 -6 163.48 13.00 -6 -12 6 27.80 5.40 -6 -12 6 41.50 11.40 6 12 -6 47.70 6.20 6 12 -6 49.40 8.20 6 12 -6 43.40 10.10 -7 -12 6 18.60 4.50 7 12 -6 18.50 4.90 7 12 -6 15.30 7.20 7 12 -6 21.70 8.70 -8 -12 6 63.19 7.40 8 12 -6 60.99 10.80 8 12 -6 88.39 8.50 8 12 -6 55.79 11.50 -9 -12 6 406.66 27.50 9 12 -6 412.56 32.10 9 12 -6 396.16 31.40 9 12 -6 383.46 27.60 -10 -12 6 246.68 18.50 10 12 -6 246.18 26.10 10 12 -6 239.08 23.50 -11 -12 6 25.10 5.90 11 12 -6 19.80 10.30 8 -12 7 16.80 8.10 -8 12 -7 -1.20 24.60 7 -12 7 2.60 7.50 -7 12 -7 9.40 25.60 6 -12 7 -2.50 16.20 6 -12 7 -4.20 5.00 -6 12 -7 10.80 24.20 -6 12 -7 5.20 1.80 5 -12 7 25.40 15.90 -5 12 -7 12.70 24.00 -5 12 -7 11.90 2.50 4 -12 7 13.80 15.70 -4 12 -7 -11.00 18.20 -4 12 -7 1.90 2.30 3 -12 7 -8.60 10.60 -3 12 -7 3.40 2.50 -3 12 -7 -2.30 16.70 2 -12 7 6.30 10.30 2 -12 7 10.50 2.60 -2 12 -7 9.80 2.90 -2 12 -7 14.40 17.90 1 -12 7 -3.10 9.00 1 -12 7 11.10 2.80 -1 12 -7 18.80 15.70 -1 12 -7 8.60 2.90 0 -12 7 -5.30 9.10 0 -12 7 4.20 2.70 0 12 -7 1.10 2.60 -1 -12 7 5.40 9.70 -1 -12 7 5.20 3.10 1 12 -7 11.30 3.10 1 12 -7 20.00 12.00 -2 -12 7 27.70 10.20 -2 -12 7 26.90 4.20 2 12 -7 19.50 3.90 -3 -12 7 -6.40 2.90 -3 -12 7 -5.70 7.70 3 12 -7 1.30 3.00 -4 -12 7 11.40 3.80 -4 -12 7 12.50 8.50 4 12 -7 14.00 3.60 4 12 -7 7.70 4.00 -5 -12 7 9.20 3.80 -5 -12 7 10.40 8.30 5 12 -7 9.70 5.00 5 12 -7 15.10 3.80 -6 -12 7 137.09 16.90 6 12 -7 148.69 13.80 6 12 -7 133.09 11.60 -7 -12 7 93.39 9.50 7 12 -7 72.09 10.70 7 12 -7 103.19 12.10 7 12 -7 98.29 13.10 -8 -12 7 4.40 4.10 8 12 -7 1.10 6.30 8 12 -7 4.80 7.40 8 12 -7 1.40 3.90 -9 -12 7 2.00 4.20 9 12 -7 16.70 8.40 -10 -12 7 5.30 4.60 10 12 -7 3.40 9.40 -11 -12 7 1.30 4.70 11 12 -7 -9.00 8.50 7 -12 8 14.70 7.20 -7 12 -8 40.20 27.30 6 -12 8 8.10 5.50 -6 12 -8 3.40 24.40 5 -12 8 29.20 18.90 -5 12 -8 63.39 28.90 -5 12 -8 63.79 5.20 4 -12 8 132.79 22.90 -4 12 -8 151.48 10.60 -4 12 -8 170.18 34.30 3 -12 8 448.86 41.70 -3 12 -8 451.55 48.30 -3 12 -8 407.86 27.30 2 -12 8 76.79 16.40 2 -12 8 108.49 7.70 -2 12 -8 88.19 8.00 -2 12 -8 113.89 25.80 1 -12 8 19.20 3.30 1 -12 8 44.10 14.30 -1 12 -8 19.40 3.60 -1 12 -8 28.90 17.30 0 -12 8 -0.50 2.70 0 -12 8 -5.90 8.80 0 12 -8 0.70 13.20 0 12 -8 1.30 2.80 -1 -12 8 84.59 15.20 -1 -12 8 78.79 7.50 1 12 -8 74.79 15.90 1 12 -8 73.39 7.40 -2 -12 8 144.99 11.60 -2 -12 8 148.89 18.80 2 12 -8 159.88 11.70 -3 -12 8 162.48 12.20 -3 -12 8 156.18 18.50 3 12 -8 150.88 12.10 -4 -12 8 102.69 14.50 -4 -12 8 105.89 9.60 4 12 -8 101.69 9.30 -5 -12 8 35.10 5.60 -5 -12 8 58.49 10.70 5 12 -8 55.39 6.40 5 12 -8 44.30 6.50 -6 -12 8 22.10 8.40 -6 -12 8 20.80 4.80 6 12 -8 19.60 4.70 6 12 -8 28.80 6.50 -7 -12 8 15.80 4.80 7 12 -8 17.00 8.70 7 12 -8 9.80 4.00 -8 -12 8 70.09 7.70 8 12 -8 63.79 7.80 8 12 -8 83.89 11.30 -9 -12 8 293.87 22.20 9 12 -8 325.57 26.10 -10 -12 8 5.90 4.80 10 12 -8 -8.10 7.70 -11 -12 8 11.90 5.30 11 12 -8 16.90 10.00 7 -12 9 10.90 6.40 -7 12 -9 28.10 27.30 6 -12 9 -5.30 4.70 -6 12 -9 4.90 25.40 5 -12 9 12.90 18.50 -5 12 -9 30.00 24.30 4 -12 9 54.69 19.20 -4 12 -9 34.70 24.20 -4 12 -9 58.79 5.30 3 -12 9 181.98 27.30 -3 12 -9 154.08 11.00 -3 12 -9 111.89 29.60 2 -12 9 22.80 3.30 2 -12 9 28.10 14.30 -2 12 -9 8.40 18.60 -2 12 -9 26.00 3.70 1 -12 9 6.60 2.70 1 -12 9 6.80 11.00 -1 12 -9 4.60 2.90 -1 12 -9 12.40 16.90 0 -12 9 25.80 11.90 0 -12 9 15.20 3.40 0 12 -9 18.30 3.60 0 12 -9 16.60 16.00 -1 -12 9 95.29 8.20 1 12 -9 77.79 8.00 1 12 -9 100.19 18.00 -2 -12 9 14.90 4.10 -2 -12 9 15.10 9.90 2 12 -9 17.20 3.80 -3 -12 9 45.30 5.60 -3 -12 9 43.30 11.20 3 12 -9 39.50 5.20 -4 -12 9 -1.50 3.40 -4 -12 9 10.00 8.00 4 12 -9 1.20 3.50 -5 -12 9 19.40 5.20 -5 -12 9 28.20 8.50 5 12 -9 14.50 4.00 -6 -12 9 260.17 18.10 6 12 -9 229.98 18.80 6 12 -9 239.18 18.10 -7 -12 9 32.50 5.60 7 12 -9 23.30 5.40 -8 -12 9 5.20 4.50 8 12 -9 7.00 4.40 8 12 -9 -4.10 6.00 -9 -12 9 10.80 5.10 9 12 -9 13.30 8.10 -10 -12 9 12.80 5.20 10 12 -9 27.20 9.40 6 -12 10 1.60 4.80 -6 12 -10 14.20 25.70 -5 12 -10 45.90 24.80 4 -12 10 158.68 26.80 -4 12 -10 191.48 36.60 3 -12 10 60.69 20.50 -3 12 -10 34.40 22.60 -3 12 -10 71.29 6.10 2 -12 10 24.60 16.20 2 -12 10 6.40 2.50 -2 12 -10 9.20 2.90 -2 12 -10 -8.80 17.00 1 -12 10 1.80 2.70 1 -12 10 -1.60 11.00 -1 12 -10 -1.40 15.50 -1 12 -10 0.20 3.40 0 -12 10 213.08 15.00 0 -12 10 219.98 25.20 0 12 -10 203.78 15.00 0 12 -10 244.28 31.70 -1 -12 10 481.45 40.30 -1 -12 10 520.95 32.80 1 12 -10 516.15 42.60 1 12 -10 487.05 32.70 -2 -12 10 468.05 38.30 -2 -12 10 517.05 32.00 2 12 -10 465.25 31.80 -3 -12 10 190.68 13.90 -3 -12 10 180.28 20.30 3 12 -10 169.48 13.60 -4 -12 10 30.10 5.30 -4 -12 10 48.90 10.30 4 12 -10 31.00 5.00 -5 -12 10 4.30 4.30 5 12 -10 19.30 4.60 -6 -12 10 108.99 10.30 6 12 -10 89.19 9.50 6 12 -10 91.19 10.10 -7 -12 10 30.40 5.40 7 12 -10 20.90 6.50 7 12 -10 13.40 5.10 -8 -12 10 35.80 5.70 8 12 -10 12.10 7.10 -9 -12 10 35.00 6.10 9 12 -10 39.70 9.30 -10 -12 10 4.50 4.80 10 12 -10 15.10 9.00 -5 12 -11 -18.10 20.30 4 -12 11 27.10 19.60 -4 12 -11 13.80 22.40 3 -12 11 18.40 17.90 -3 12 -11 16.80 2.90 -3 12 -11 -11.40 19.00 2 -12 11 14.40 15.30 -2 12 -11 34.00 20.20 -2 12 -11 1.00 2.60 1 -12 11 39.70 16.30 1 -12 11 26.20 3.80 -1 12 -11 33.00 18.80 0 -12 11 4.80 12.00 0 -12 11 -1.00 3.10 0 12 -11 -1.90 14.10 0 12 -11 5.00 3.20 -1 -12 11 69.19 14.60 -1 -12 11 81.89 7.70 1 12 -11 66.19 6.80 1 12 -11 70.29 18.00 -2 -12 11 26.70 4.70 -2 -12 11 23.80 11.20 2 12 -11 34.00 5.00 -3 -12 11 -1.20 8.50 -3 -12 11 4.20 3.80 3 12 -11 7.00 3.60 -4 -12 11 -0.20 7.70 -4 -12 11 -0.40 4.70 4 12 -11 -2.10 3.30 -5 -12 11 16.90 4.90 5 12 -11 15.30 4.90 -6 -12 11 112.29 11.00 6 12 -11 103.79 10.10 6 12 -11 103.19 10.20 -7 -12 11 -8.00 4.00 7 12 -11 1.30 4.20 7 12 -11 -2.40 5.00 -8 -12 11 9.80 4.90 8 12 -11 8.00 6.50 9 12 -11 42.70 9.60 -10 -12 11 7.30 5.20 10 12 -11 16.20 8.20 -4 12 -12 37.40 25.00 3 -12 12 17.40 18.20 -3 12 -12 18.20 21.70 2 -12 12 14.90 22.40 -2 12 -12 3.70 18.80 1 -12 12 65.49 18.30 1 -12 12 65.09 6.30 -1 12 -12 65.29 22.90 -1 12 -12 54.49 6.50 0 -12 12 229.28 15.90 0 -12 12 252.37 27.80 0 12 -12 224.08 32.10 0 12 -12 212.98 15.80 -1 -12 12 209.08 14.50 -1 -12 12 219.18 24.60 1 12 -12 175.88 14.30 -2 -12 12 103.09 9.10 2 12 -12 81.39 8.80 -3 -12 12 13.50 9.90 -3 -12 12 14.20 4.40 3 12 -12 10.20 3.80 -4 -12 12 74.69 12.00 -4 -12 12 66.79 7.30 4 12 -12 55.09 6.70 -5 -12 12 522.45 32.40 5 12 -12 437.36 32.00 -6 -12 12 159.68 13.70 6 12 -12 156.58 13.10 -7 -12 12 106.69 11.10 7 12 -12 104.89 11.30 -8 -12 12 49.60 7.00 8 12 -12 68.69 9.50 -9 -12 12 8.60 5.10 9 12 -12 15.20 7.50 -3 12 -13 -0.20 19.60 2 -12 13 16.10 3.00 2 -12 13 5.60 15.40 1 -12 13 10.30 14.70 1 -12 13 3.90 2.90 -1 12 -13 -20.30 15.50 0 -12 13 9.90 12.50 0 -12 13 25.40 4.20 0 12 -13 20.30 17.10 0 12 -13 27.80 4.30 -1 -12 13 0.00 10.50 -1 -12 13 -4.10 3.30 1 12 -13 8.20 3.50 -2 -12 13 9.10 10.80 -2 -12 13 6.40 3.80 2 12 -13 4.60 3.60 -3 -12 13 1.50 8.90 3 12 -13 -0.40 3.40 -4 -12 13 5.70 4.20 -5 -12 13 10.60 5.00 5 12 -13 9.00 4.10 -6 -12 13 14.70 5.20 6 12 -13 14.10 5.10 -7 -12 13 77.49 8.60 7 12 -13 74.09 8.40 -8 -12 13 2.30 4.70 8 12 -13 8.80 5.90 -9 -12 13 9.70 5.30 9 12 -13 13.50 7.20 2 -12 14 21.10 19.30 2 -12 14 60.79 5.50 -2 12 -14 62.59 26.00 1 -12 14 111.99 9.10 -1 12 -14 123.49 29.30 0 -12 14 66.29 17.60 0 -12 14 101.19 8.70 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14 -6 0.70 2.50 5 -14 6 -2.10 13.90 -5 14 -6 5.70 2.80 4 -14 6 85.99 24.20 -4 14 -6 106.99 8.80 -4 14 -6 145.19 32.30 3 -14 6 59.79 17.90 -3 14 -6 76.19 7.00 -3 14 -6 87.29 27.60 2 -14 6 180.58 25.00 -2 14 -6 154.28 12.00 -2 14 -6 197.78 31.60 1 -14 6 83.69 17.10 1 -14 6 65.49 6.40 -1 14 -6 57.39 6.20 -1 14 -6 65.29 20.40 0 -14 6 40.80 4.70 0 -14 6 24.20 11.40 0 14 -6 34.30 4.60 -1 -14 6 71.99 15.90 -1 -14 6 51.69 5.70 1 14 -6 41.50 5.30 1 14 -6 39.80 13.50 -2 -14 6 7.20 9.70 -2 -14 6 12.90 3.80 2 14 -6 5.30 3.30 -3 -14 6 114.89 20.50 -3 -14 6 134.69 10.40 3 14 -6 108.59 10.20 -4 -14 6 278.17 19.20 -4 -14 6 286.57 26.50 4 14 -6 247.48 19.00 4 14 -6 275.97 19.80 -5 -14 6 69.29 14.10 -5 -14 6 66.79 7.20 5 14 -6 83.89 14.30 5 14 -6 80.29 9.90 5 14 -6 63.19 7.20 -6 -14 6 23.90 5.10 -6 -14 6 32.90 11.20 6 14 -6 24.40 5.50 6 14 -6 30.50 10.80 6 14 -6 27.10 7.20 -7 -14 6 136.19 17.90 -7 -14 6 151.88 12.40 7 14 -6 139.99 18.90 7 14 -6 146.39 12.70 7 14 -6 142.99 15.30 -8 -14 6 8.80 4.80 8 14 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33.50 5.20 -2 -14 14 2.10 3.90 -2 -14 14 4.10 11.40 2 14 -14 0.60 4.20 -3 -14 14 54.59 14.00 -3 -14 14 63.29 7.00 3 14 -14 44.00 6.20 -4 -14 14 79.79 13.90 -4 -14 14 69.59 7.80 -5 -14 14 76.89 8.30 -5 15 13 1.70 14.80 -5 15 13 -12.50 7.30 -4 15 13 29.00 18.70 -4 15 13 45.40 11.80 -3 15 13 31.50 17.50 -3 15 13 64.59 12.70 -2 15 13 38.70 22.20 -2 15 13 34.10 11.60 -1 15 13 4.00 18.10 -1 15 13 11.20 9.00 0 15 13 0.60 8.60 0 15 13 2.00 16.50 -7 15 12 2.80 8.80 -7 15 12 14.20 16.00 -6 15 12 12.90 8.70 -6 15 12 14.20 16.10 -5 15 12 6.60 8.60 -5 15 12 -0.70 13.90 -4 15 12 11.00 8.40 -4 15 12 24.50 17.40 -3 15 12 39.90 11.00 -3 15 12 29.30 17.10 -2 15 12 14.50 15.80 -2 15 12 18.00 9.30 -1 15 12 15.20 17.10 -1 15 12 37.10 11.40 0 15 12 7.30 17.80 0 15 12 0.50 7.90 1 15 12 -6.20 15.90 1 15 12 6.30 8.70 2 15 12 -5.50 7.70 2 15 12 -15.90 15.80 -7 15 11 -5.30 8.00 -7 15 11 -1.90 15.20 -6 15 11 67.89 13.40 -6 15 11 93.89 21.90 -5 15 11 50.49 11.80 -5 15 11 66.49 19.90 -4 15 11 127.29 16.50 -4 15 11 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5 15 9 -15.70 23.20 5 15 9 5.00 15.10 -9 15 8 3.70 8.50 -8 15 8 3.30 8.20 7 -15 -8 43.80 33.70 -7 15 8 52.99 11.30 6 -15 -8 65.29 19.70 -6 15 8 47.00 11.30 -6 15 8 56.19 18.80 5 -15 -8 23.90 19.00 -5 15 8 27.80 5.00 -5 15 8 20.00 15.00 -5 15 8 40.70 10.10 4 -15 -8 -9.20 13.50 -4 15 8 6.30 13.80 -4 15 8 0.30 7.20 -4 15 8 -0.70 3.60 3 -15 -8 39.00 17.30 -3 15 8 39.00 5.30 -3 15 8 30.50 8.60 -3 15 8 24.70 15.90 2 -15 -8 22.00 18.30 -2 15 8 8.80 3.90 -2 15 8 1.80 6.60 -2 15 8 19.50 14.60 1 -15 -8 10.60 14.90 -1 15 8 7.00 3.90 -1 15 8 10.00 7.70 -1 15 8 1.00 11.20 0 -15 -8 29.40 18.80 0 15 8 38.80 17.40 0 15 8 42.70 5.60 0 15 8 26.30 19.00 0 15 8 42.10 8.90 -1 -15 -8 251.57 35.00 1 15 8 193.08 19.00 1 15 8 169.68 27.70 1 15 8 158.58 32.10 1 15 8 182.08 14.20 -2 -15 -8 71.49 21.50 2 15 8 2.10 14.40 2 15 8 25.80 22.50 2 15 8 22.50 5.00 3 15 8 -1.40 18.30 3 15 8 -7.60 13.90 3 15 8 -1.20 3.60 4 15 8 83.49 28.60 4 15 8 48.40 6.40 4 15 8 33.70 18.10 5 15 8 32.40 18.30 5 15 8 3.40 23.80 6 15 8 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15 4 14.20 13.50 1 15 4 13.30 3.80 1 15 4 3.90 13.00 1 15 4 3.50 5.30 -2 -15 -4 84.89 19.90 2 15 4 48.80 16.60 2 15 4 72.19 7.80 2 15 4 75.09 20.20 -3 -15 -4 30.80 15.20 3 15 4 24.60 4.90 3 15 4 38.20 18.70 3 15 4 38.00 16.90 -4 -15 -4 1.80 13.50 4 15 4 23.60 7.40 4 15 4 13.50 13.70 4 15 4 16.50 18.20 -5 -15 -4 26.70 16.80 5 15 4 38.10 6.00 5 15 4 47.30 16.60 5 15 4 10.80 19.10 -6 -15 -4 7.80 16.90 6 15 4 21.20 5.10 6 15 4 0.80 13.50 6 15 4 -11.60 19.90 7 15 4 26.00 24.60 7 15 4 18.40 16.30 8 15 4 0.20 13.20 9 -15 -3 13.10 8.30 -9 15 3 16.50 8.50 -9 15 3 13.90 7.50 8 -15 -3 53.29 10.10 -8 15 3 45.20 5.80 -8 15 3 37.40 10.00 7 -15 -3 352.96 25.90 7 -15 -3 307.57 38.60 -7 15 3 295.37 26.10 -7 15 3 311.07 21.80 6 -15 -3 307.27 37.00 -6 15 3 312.27 26.10 -6 15 3 333.07 22.10 -5 15 3 2.50 3.30 -5 15 3 3.50 5.80 4 -15 -3 20.60 15.90 -4 15 3 6.70 6.70 -4 15 3 4.90 3.30 -4 15 3 14.40 13.00 3 -15 -3 115.69 22.60 -3 15 3 90.59 11.70 -3 15 3 78.59 8.00 -3 15 3 76.89 17.30 2 -15 -3 50.49 16.00 -2 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15 -4 2.00 25.20 -8 15 -4 -1.70 3.10 7 -15 4 19.40 7.40 -7 15 -4 11.10 3.40 -7 15 -4 3.80 28.30 6 -15 4 9.00 5.40 -6 15 -4 10.00 24.30 -6 15 -4 13.70 3.50 5 -15 4 33.70 17.20 -5 15 -4 43.30 4.90 4 -15 4 35.30 20.10 -4 15 -4 32.30 4.40 3 -15 4 40.30 17.20 -3 15 -4 24.70 4.20 2 -15 4 92.79 19.10 -2 15 -4 82.19 7.90 1 -15 4 5.60 11.30 -1 15 -4 7.20 3.30 0 -15 4 177.88 12.50 0 -15 4 189.98 25.60 0 15 -4 152.98 12.50 -1 -15 4 63.29 16.50 -1 -15 4 57.09 6.30 1 15 -4 59.59 6.40 -2 -15 4 38.40 4.80 -2 -15 4 41.20 12.60 2 15 -4 34.00 5.00 2 15 -4 43.80 5.60 2 15 -4 27.80 11.70 2 15 -4 42.60 6.20 -3 -15 4 25.90 4.20 -3 -15 4 14.90 10.80 3 15 -4 20.30 4.50 3 15 -4 24.40 5.70 3 15 -4 19.60 10.70 -4 -15 4 27.10 4.80 -4 -15 4 6.80 10.90 4 15 -4 30.40 5.30 4 15 -4 24.00 11.10 4 15 -4 22.20 6.10 -5 -15 4 39.30 13.10 -5 -15 4 51.69 6.20 5 15 -4 76.19 15.10 5 15 -4 59.39 9.00 -6 -15 4 392.66 35.50 -6 -15 4 407.86 27.50 6 15 -4 393.26 30.20 6 15 -4 410.36 27.80 6 15 -4 418.96 35.30 -7 -15 4 140.69 11.80 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35.30 13.60 -3 -15 6 8.20 6.80 3 15 -6 12.10 4.10 -4 -15 6 9.20 10.40 -4 -15 6 -0.40 3.50 4 15 -6 -2.90 4.10 4 15 -6 3.30 3.60 -5 -15 6 24.10 13.00 -5 -15 6 11.60 4.40 5 15 -6 17.30 6.00 5 15 -6 25.00 11.30 5 15 -6 24.50 5.10 -6 -15 6 96.39 9.80 6 15 -6 105.59 16.90 6 15 -6 95.59 11.70 6 15 -6 100.99 10.30 -7 -15 6 48.90 6.80 7 15 -6 66.19 10.50 7 15 -6 49.10 12.50 -8 -15 6 59.49 7.40 8 15 -6 73.09 14.20 8 15 -6 76.99 12.00 -9 -15 6 14.50 5.00 9 15 -6 23.80 9.70 9 15 -6 36.10 12.30 -6 15 -7 16.20 27.10 -6 15 -7 23.50 3.60 -5 15 -7 -3.20 23.50 4 -15 7 64.09 21.50 -4 15 -7 6.70 22.30 -4 15 -7 26.60 4.10 3 -15 7 14.40 13.40 -3 15 -7 4.40 19.80 -3 15 -7 1.90 3.00 2 -15 7 41.00 17.10 -2 15 -7 40.90 21.60 -2 15 -7 44.20 5.30 1 -15 7 112.59 9.40 1 -15 7 176.18 25.30 -1 15 -7 147.39 26.10 -1 15 -7 107.69 9.80 0 -15 7 184.38 13.20 0 -15 7 175.88 24.10 0 15 -7 225.18 28.50 0 15 -7 164.08 13.40 -1 -15 7 239.58 26.80 -1 -15 7 239.38 16.30 1 15 -7 228.38 25.00 1 15 -7 211.98 16.40 -2 -15 7 8.10 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68.09 18.50 -2 15 -11 52.99 5.90 -2 15 -11 44.00 22.50 1 -15 11 153.58 11.60 -1 15 -11 154.58 12.10 -1 15 -11 157.88 28.20 0 -15 11 -2.40 3.10 0 -15 11 -0.60 12.30 0 15 -11 0.50 3.30 0 15 -11 -1.30 14.40 -1 -15 11 10.00 4.80 -1 -15 11 34.00 14.00 1 15 -11 14.50 4.40 -2 -15 11 0.10 11.10 -2 -15 11 -0.50 3.80 2 15 -11 3.50 3.80 -3 -15 11 14.30 11.20 -3 -15 11 1.70 4.00 3 15 -11 9.60 4.50 -4 -15 11 162.88 19.40 -4 -15 11 141.79 12.20 4 15 -11 115.59 11.60 -5 -15 11 68.29 8.00 -5 -15 11 88.99 13.50 -6 -15 11 97.69 10.40 -7 -15 11 3.80 4.80 -8 -15 11 123.49 12.50 8 15 -11 128.99 16.20 -2 15 -12 3.50 3.10 -2 15 -12 16.70 19.70 1 -15 12 5.20 14.80 1 -15 12 4.70 3.30 -1 15 -12 27.40 17.80 -1 15 -12 1.80 3.30 0 -15 12 -2.40 3.20 0 -15 12 -16.50 13.00 0 15 -12 3.40 3.60 0 15 -12 7.60 13.90 -1 -15 12 31.90 5.60 -1 -15 12 48.20 14.80 1 15 -12 29.00 5.00 -2 -15 12 41.70 6.00 -2 -15 12 86.99 17.00 -3 -15 12 67.79 14.70 -3 -15 12 47.50 6.60 3 15 -12 63.59 7.40 -4 -15 12 14.80 4.90 -4 -15 12 13.30 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17.40 2 21 -2 71.49 9.50 2 21 -3 5.70 5.10 2 21 -3 -3.60 4.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 98285 _shelx_fab_file ; 2 0 0 27.04 -0.13 3 0 0 -13.93 0.18 4 0 0 -3.49 0.16 5 0 0 3.58 -0.38 6 0 0 18.06 -0.40 7 0 0 4.87 0.25 8 0 0 0.06 -1.11 9 0 0 3.63 0.21 10 0 0 -1.88 0.55 11 0 0 -0.34 -0.29 12 0 0 1.15 0.00 13 0 0 -2.25 -0.43 1 1 0 -28.31 0.04 2 1 0 -23.45 -0.08 3 1 0 0.83 -0.10 4 1 0 14.70 0.37 5 1 0 -2.97 -0.22 6 1 0 4.28 -0.05 7 1 0 0.95 0.04 8 1 0 -6.03 0.20 9 1 0 1.40 0.08 10 1 0 0.24 -0.18 11 1 0 -0.49 0.15 12 1 0 -3.16 -0.39 13 1 0 1.29 -0.05 1 2 0 15.73 0.04 2 2 0 28.57 0.23 3 2 0 -4.28 0.01 4 2 0 -1.43 -0.28 5 2 0 2.87 -0.48 6 2 0 15.83 -0.59 7 2 0 1.44 0.12 8 2 0 -0.43 -0.08 9 2 0 5.40 -0.19 10 2 0 -2.38 0.69 11 2 0 -1.78 -0.41 12 2 0 1.13 -0.08 13 2 0 -1.75 -0.21 1 3 0 -25.74 -0.07 2 3 0 -49.83 0.82 3 3 0 -0.67 -0.36 4 3 0 26.24 0.34 5 3 0 -6.66 0.21 6 3 0 6.64 -0.21 7 3 0 2.64 0.31 8 3 0 -12.94 0.77 9 3 0 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-0.08 -4 7 15 -4.53 0.09 -3 7 15 -4.01 -0.15 -2 7 15 -7.29 -0.08 -1 7 15 -3.13 -0.07 0 7 15 -0.80 0.09 1 7 15 2.05 0.11 2 7 15 0.31 0.11 3 7 15 -1.54 -0.14 4 7 15 -1.58 0.09 -9 8 15 0.08 0.15 -8 8 15 -4.05 0.32 -7 8 15 1.75 0.16 -6 8 15 0.43 0.25 -5 8 15 -6.02 0.06 -4 8 15 -0.10 -0.40 -3 8 15 -8.48 0.23 -2 8 15 1.53 0.11 -1 8 15 2.59 0.46 0 8 15 -2.06 0.07 1 8 15 1.77 -0.26 2 8 15 -3.97 -0.02 3 8 15 -2.05 -0.05 -9 9 15 -0.45 -0.22 -8 9 15 1.51 0.15 -7 9 15 3.19 0.07 -6 9 15 0.95 -0.08 -5 9 15 -3.68 -0.35 -4 9 15 -3.63 0.14 -3 9 15 -3.23 0.01 -2 9 15 -4.08 -0.18 -1 9 15 -2.56 0.07 0 9 15 -0.90 0.02 1 9 15 0.41 0.23 2 9 15 0.83 -0.17 3 9 15 -0.11 -0.05 -8 10 15 0.37 0.29 -7 10 15 1.13 0.15 -6 10 15 0.75 -0.02 -5 10 15 -5.97 -0.22 -4 10 15 -3.34 0.13 -3 10 15 -0.87 0.00 -2 10 15 -2.36 0.35 -1 10 15 1.86 0.35 0 10 15 0.40 -0.10 1 10 15 2.43 -0.12 2 10 15 -4.21 0.15 -8 11 15 0.68 -0.15 -7 11 15 3.90 0.04 -6 11 15 -1.97 -0.14 -5 11 15 -3.93 -0.05 -4 11 15 -0.70 0.02 -3 11 15 -3.16 0.32 -2 11 15 -3.25 -0.23 -1 11 15 2.06 -0.08 0 11 15 0.05 -0.08 1 11 15 -2.05 0.12 -7 12 15 1.62 -0.16 -6 12 15 -3.04 -0.17 -5 12 15 -2.38 -0.09 -4 12 15 -2.08 0.28 -3 12 15 1.71 -0.05 -2 12 15 -1.84 0.09 -1 12 15 1.10 0.10 0 12 15 1.07 -0.33 -5 13 15 -1.85 0.33 -4 13 15 0.92 -0.15 -3 13 15 -2.47 0.03 -2 13 15 -2.36 -0.04 -1 13 15 4.60 -0.30 -10 0 16 -0.99 0.17 -9 0 16 1.51 -0.22 -8 0 16 1.99 0.13 -7 0 16 8.23 0.47 -6 0 16 -8.89 0.34 -5 0 16 0.23 0.27 -4 0 16 -10.29 0.09 -3 0 16 0.82 -0.93 -2 0 16 -7.22 0.21 -1 0 16 0.93 -0.06 0 0 16 0.44 -0.10 1 0 16 2.41 -0.13 2 0 16 -1.44 -0.03 3 0 16 -0.86 -0.01 4 0 16 -1.83 0.25 -10 1 16 1.27 0.23 -9 1 16 -1.81 -0.01 -8 1 16 1.38 0.20 -7 1 16 1.69 0.05 -6 1 16 -2.58 0.15 -5 1 16 0.88 0.05 -4 1 16 0.66 0.10 -3 1 16 0.33 -0.08 -2 1 16 -2.45 0.04 -1 1 16 4.43 -0.55 0 1 16 0.32 0.25 1 1 16 0.48 -0.07 2 1 16 -2.18 0.09 3 1 16 0.89 0.11 4 1 16 0.18 0.07 -10 2 16 -2.60 0.14 -9 2 16 3.58 -0.42 -8 2 16 3.58 0.28 -7 2 16 5.42 0.18 -6 2 16 -6.86 0.33 -5 2 16 -1.41 0.05 -4 2 16 -8.38 0.11 -3 2 16 -3.59 -0.26 -2 2 16 -1.83 -0.08 -1 2 16 0.55 0.04 0 2 16 -0.16 -0.20 1 2 16 1.01 0.02 2 2 16 -1.71 -0.26 3 2 16 -0.41 0.14 4 2 16 0.55 0.18 -10 3 16 2.84 0.22 -9 3 16 -1.36 -0.04 -8 3 16 1.08 0.36 -7 3 16 1.60 -0.06 -6 3 16 -4.88 0.34 -5 3 16 2.66 0.24 -4 3 16 0.80 -0.06 -3 3 16 1.40 0.27 -2 3 16 -1.34 0.08 -1 3 16 4.70 -0.88 0 3 16 2.03 0.02 1 3 16 -1.01 -0.09 2 3 16 -1.84 -0.24 3 3 16 2.38 0.31 -10 4 16 -2.92 0.06 -9 4 16 4.56 -0.16 -8 4 16 3.47 0.10 -7 4 16 3.33 0.07 -6 4 16 -2.44 0.10 -5 4 16 -4.10 0.02 -4 4 16 -6.80 0.31 -3 4 16 -7.64 0.00 -2 4 16 3.30 -0.22 -1 4 16 1.50 -0.17 0 4 16 -0.56 0.08 1 4 16 -1.33 -0.25 2 4 16 -0.26 -0.05 3 4 16 -0.77 0.41 -10 5 16 2.83 -0.17 -9 5 16 1.73 0.07 -8 5 16 -0.18 0.26 -7 5 16 -0.94 -0.13 -6 5 16 -4.40 0.39 -5 5 16 2.82 0.08 -4 5 16 -0.14 0.12 -3 5 16 4.60 -0.09 -2 5 16 3.78 -0.12 -1 5 16 -0.55 -0.48 0 5 16 1.43 -0.23 1 5 16 -3.21 0.01 2 5 16 3.36 -0.04 3 5 16 -0.57 -0.11 -9 6 16 3.52 0.03 -8 6 16 -1.21 0.22 -7 6 16 5.06 -0.03 -6 6 16 -0.22 -0.11 -5 6 16 -4.80 0.35 -4 6 16 -6.35 -0.06 -3 6 16 -5.53 0.20 -2 6 16 2.79 -0.43 -1 6 16 1.10 0.10 0 6 16 1.21 0.22 1 6 16 -0.99 -0.15 2 6 16 -0.13 -0.13 3 6 16 -1.90 0.23 -9 7 16 0.81 -0.12 -8 7 16 0.68 0.29 -7 7 16 -1.30 -0.08 -6 7 16 -3.55 0.02 -5 7 16 -0.15 -0.11 -4 7 16 2.69 0.27 -3 7 16 5.52 -0.44 -2 7 16 6.60 0.00 -1 7 16 -0.50 -0.21 0 7 16 -2.11 0.02 1 7 16 -3.09 -0.12 2 7 16 3.98 0.15 -9 8 16 1.78 0.13 -8 8 16 0.33 0.10 -7 8 16 2.03 0.05 -6 8 16 0.93 -0.11 -5 8 16 -4.34 0.26 -4 8 16 -5.24 -0.07 -3 8 16 1.52 0.16 -2 8 16 -1.92 -0.11 -1 8 16 -0.80 0.06 0 8 16 3.95 0.30 1 8 16 0.24 0.17 2 8 16 -0.05 -0.11 -8 9 16 0.14 -0.09 -7 9 16 -1.79 0.17 -6 9 16 -2.84 0.00 -5 9 16 -1.41 -0.32 -4 9 16 5.01 0.46 -3 9 16 4.95 -0.22 -2 9 16 4.92 -0.04 -1 9 16 3.39 0.02 0 9 16 -1.16 0.24 1 9 16 -4.95 -0.32 -7 10 16 1.32 0.30 -6 10 16 -1.44 -0.16 -5 10 16 -1.54 0.29 -4 10 16 -0.87 0.18 -3 10 16 2.71 -0.20 -2 10 16 -2.98 0.27 -1 10 16 -1.36 -0.20 0 10 16 2.51 0.08 -6 11 16 -2.08 0.07 -5 11 16 0.35 -0.15 -4 11 16 3.02 0.34 -3 11 16 3.40 -0.20 -2 11 16 2.76 0.07 -1 11 16 5.20 -0.16 -4 12 16 2.41 -0.10 -3 12 16 -0.87 -0.05 -9 1 17 -0.35 -0.13 -8 1 17 3.84 0.40 -7 1 17 2.02 0.27 -6 1 17 0.12 0.03 -5 1 17 1.75 -0.07 -4 1 17 4.26 -0.29 -3 1 17 -4.60 0.52 -2 1 17 0.95 -0.30 -1 1 17 2.46 -0.60 0 1 17 3.40 0.08 1 1 17 2.21 0.06 2 1 17 -2.35 -0.16 -9 2 17 0.66 0.12 -8 2 17 0.50 0.07 -7 2 17 0.20 -0.21 -6 2 17 1.71 0.28 -5 2 17 -0.57 -0.24 -4 2 17 3.42 0.15 -3 2 17 -3.36 0.40 -2 2 17 5.10 0.14 -1 2 17 1.34 0.01 0 2 17 -1.41 0.02 1 2 17 -0.98 -0.21 2 2 17 1.03 0.41 -9 3 17 2.45 0.10 -8 3 17 2.39 0.23 -7 3 17 -1.85 0.21 -6 3 17 3.55 0.07 -5 3 17 1.19 0.08 -4 3 17 2.19 -0.18 -3 3 17 -2.31 0.13 -2 3 17 3.55 -0.34 -1 3 17 -3.83 -0.25 0 3 17 4.22 -0.22 1 3 17 0.33 0.14 2 3 17 2.61 -0.08 -9 4 17 -1.06 0.16 -8 4 17 -2.31 0.12 -7 4 17 4.57 -0.05 -6 4 17 2.74 0.06 -5 4 17 -0.75 0.08 -4 4 17 3.08 -0.12 -3 4 17 -1.46 0.19 -2 4 17 3.10 0.06 -1 4 17 1.98 -0.10 0 4 17 0.05 0.12 1 4 17 -0.46 -0.26 2 4 17 1.37 0.22 -9 5 17 2.26 0.10 -8 5 17 3.66 0.22 -7 5 17 -2.47 0.29 -6 5 17 4.13 -0.12 -5 5 17 -1.69 0.04 -4 5 17 2.50 -0.04 -3 5 17 -0.62 -0.34 -2 5 17 2.60 -0.01 -1 5 17 -2.70 -0.26 0 5 17 0.68 -0.14 1 5 17 1.20 -0.09 2 5 17 3.09 0.29 -8 6 17 -1.95 0.16 -7 6 17 4.35 -0.12 -6 6 17 3.14 0.04 -5 6 17 -0.64 0.13 -4 6 17 2.32 -0.34 -3 6 17 1.40 0.09 -2 6 17 0.22 -0.31 -1 6 17 -0.65 0.02 0 6 17 2.39 0.21 1 6 17 0.95 0.03 -8 7 17 3.83 0.14 -7 7 17 -1.17 0.23 -6 7 17 2.67 -0.01 -5 7 17 -2.81 -0.20 -4 7 17 2.82 0.25 -3 7 17 -0.27 -0.25 -2 7 17 -0.92 0.16 -1 7 17 1.72 -0.03 0 7 17 -0.36 -0.20 1 7 17 0.59 -0.22 -7 8 17 1.62 0.00 -6 8 17 2.42 -0.09 -5 8 17 -0.07 0.15 -4 8 17 2.95 0.02 -3 8 17 1.07 -0.47 -2 8 17 -1.66 0.01 -1 8 17 -0.42 -0.33 0 8 17 0.97 0.32 -6 9 17 0.97 0.17 -5 9 17 -0.41 -0.29 -4 9 17 -0.47 0.32 -3 9 17 -0.26 -0.10 -2 9 17 -2.53 0.13 -1 9 17 3.28 0.18 -5 10 17 1.16 0.18 -4 10 17 2.82 0.00 -3 10 17 -2.11 -0.27 -2 10 17 0.78 -0.10 -8 0 18 4.00 -0.13 -7 0 18 8.06 0.36 -6 0 18 -2.64 -0.04 -5 0 18 -0.19 0.14 -4 0 18 -1.29 -0.06 -3 0 18 -2.52 0.41 -2 0 18 4.92 0.29 -1 0 18 3.12 0.02 0 0 18 0.14 -0.22 1 0 18 0.82 0.05 -8 1 18 -0.63 -0.09 -7 1 18 -2.02 -0.17 -6 1 18 0.81 -0.30 -5 1 18 0.18 0.09 -4 1 18 -1.57 -0.21 -3 1 18 0.64 0.03 -2 1 18 0.36 -0.03 -1 1 18 -1.89 0.10 0 1 18 -0.02 0.04 1 1 18 -0.84 -0.10 -8 2 18 3.11 -0.14 -7 2 18 8.18 0.26 -6 2 18 -1.85 0.12 -5 2 18 -0.20 0.21 -4 2 18 -3.09 0.11 -3 2 18 -0.02 -0.02 -2 2 18 2.40 0.21 -1 2 18 2.90 -0.12 0 2 18 0.94 -0.19 1 2 18 0.68 -0.04 -8 3 18 -0.25 -0.18 -7 3 18 -3.22 -0.09 -6 3 18 -0.19 -0.09 -5 3 18 -1.25 -0.12 -4 3 18 -1.70 -0.28 -3 3 18 1.09 -0.15 -2 3 18 -0.97 0.02 -1 3 18 -0.95 -0.06 0 3 18 -2.49 0.11 -8 4 18 1.53 0.04 -7 4 18 5.46 -0.06 -6 4 18 -1.35 0.05 -5 4 18 0.66 0.04 -4 4 18 -4.62 0.13 -3 4 18 2.24 -0.03 -2 4 18 0.59 -0.54 -1 4 18 -0.13 0.19 0 4 18 2.34 0.03 -7 5 18 -2.05 -0.14 -6 5 18 -2.36 0.09 -5 5 18 -2.38 -0.02 -4 5 18 0.33 -0.28 -3 5 18 0.40 -0.17 -2 5 18 -3.25 0.02 -1 5 18 1.92 0.01 0 5 18 -4.12 0.16 -7 6 18 0.19 -0.02 -6 6 18 -0.31 -0.11 -5 6 18 0.27 -0.11 -4 6 18 -3.38 0.27 -3 6 18 1.60 -0.18 -2 6 18 -1.07 -0.43 -1 6 18 -0.59 0.00 -6 7 18 -2.99 0.22 -5 7 18 -0.65 -0.01 -4 7 18 -0.79 0.13 -3 7 18 0.67 -0.31 -2 7 18 -2.99 -0.05 -4 8 18 -1.72 0.11 -6 1 19 -1.06 0.10 -5 1 19 0.84 -0.47 -4 1 19 -0.59 -0.12 -3 1 19 -3.54 -0.03 -2 1 19 2.18 -0.23 -6 2 19 -0.25 0.02 -5 2 19 -0.08 -0.28 -4 2 19 -1.45 0.23 -3 2 19 1.36 -0.24 -2 2 19 -0.91 -0.29 -6 3 19 -1.18 0.04 -5 3 19 -1.13 -0.15 -4 3 19 1.22 -0.19 -3 3 19 -3.14 0.00 -2 3 19 0.51 -0.32 -5 4 19 -0.60 -0.29 -4 4 19 -1.05 0.23 -3 4 19 0.07 -0.13 0 0 0 0.00 0.00 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.035 0.000 -0.013 626 158 ' ' 2 -0.054 0.500 0.123 626 158 ' ' _platon_squeeze_details TITL zn P 1 21/c 1 R = 0.18 CELL 11.0213 17.0939 15.5201 90.00 107.13 90.00 SPGR P21/c # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.892 0.989 0.942 ! 7.56 eA-3 C102 0.031 0.468 0.806 ! 6.90 eA-3 C103 0.624 0.074 0.249 ! 6.05 eA-3 C104 0.170 0.030 0.520 ! 5.81 eA-3 C105 0.343 0.947 0.986 ! 5.69 eA-3 C106 0.440 0.022 0.558 ! 5.44 eA-3 C107 0.485 0.527 0.093 ! 5.23 eA-3 C108 0.968 1.005 0.036 ! 5.10 eA-3 C109 0.858 0.924 0.647 ! 5.09 eA-3 C110 0.717 0.883 0.758 ! 4.63 eA-3 C111 0.671 0.416 0.674 ! 4.61 eA-3 C112 0.159 0.470 0.830 ! 4.53 eA-3 C113 0.471 0.413 0.699 ! 4.46 eA-3 C114 0.216 0.413 0.790 ! 4.03 eA-3 C115 0.596 0.610 0.232 ! 3.89 eA-3 C116 0.222 0.026 0.438 ! 3.56 eA-3 C117 0.419 0.427 0.609 ! 3.36 eA-3 C118 0.549 0.425 0.586 ! 2.95 eA-3 Q119 0.816 0.631 0.127 ! 1.25 eA-3 Q120 0.988 0.593 0.181 ! 1.25 eA-3 Q121 0.655 0.739 0.626 ! 1.17 eA-3 Q122 0.035 0.043 0.079 ! 1.07 eA-3 Q123 0.532 0.357 0.373 ! 1.06 eA-3 Q124 0.937 0.478 0.236 ! 1.04 eA-3 Q125 0.829 0.753 0.541 ! 1.03 eA-3 Q126 0.370 0.789 0.371 ! 1.02 eA-3 Q127 0.482 0.186 0.695 ! 1.02 eA-3 C128 0.488 0.014 0.458 ! 0.95 eA-3 Q129 0.142 0.661 0.446 ! 0.95 eA-3 Q130 0.892 0.620 0.316 ! 0.92 eA-3 C131 0.590 0.547 0.449 ! 0.92 eA-3 Q132 0.341 0.234 0.462 ! 0.92 eA-3 Q133 0.284 0.364 0.206 ! 0.91 eA-3 C134 0.577 0.672 0.235 ! 0.90 eA-3 C135 0.357 0.043 0.542 ! 0.90 eA-3 C136 0.826 0.644 0.250 ! 0.89 eA-3 Q137 0.904 0.881 0.635 ! 0.89 eA-3 Q138 0.090 0.295 0.544 ! 0.88 eA-3 C139 0.638 0.846 0.726 ! 0.86 eA-3 Q140 0.785 0.802 0.012 ! 0.86 eA-3 Q141 0.891 0.874 0.813 ! 0.86 eA-3 Q142 0.331 0.210 0.593 ! 0.85 eA-3 C143 0.593 0.021 0.952 ! 0.85 eA-3 C144 0.480 0.813 0.721 ! 0.84 eA-3 Q145 0.019 0.156 0.845 ! 0.83 eA-3 Q146 0.921 0.062 0.036 ! 0.83 eA-3 C147 0.578 0.049 0.165 ! 0.83 eA-3 Q148 0.609 0.267 0.726 ! 0.83 eA-3 C149 0.951 0.981 0.833 ! 0.81 eA-3 C150 0.284 0.584 0.267 ! 0.81 eA-3 C151 0.231 0.494 0.503 ! 0.81 eA-3 Q152 0.176 0.373 0.326 ! 0.80 eA-3 Q153 0.877 0.085 0.231 ! 0.79 eA-3 Q154 0.875 0.562 0.487 ! 0.79 eA-3 C155 0.502 0.378 0.631 ! 0.79 eA-3 C156 0.733 0.532 0.923 ! 0.78 eA-3 C157 0.500 0.478 0.995 ! 0.78 eA-3 C158 0.311 0.966 0.611 ! 0.78 eA-3 C159 0.453 0.114 0.060 ! 0.78 eA-3 Q160 0.908 0.032 0.897 ! 0.77 eA-3 Q161 0.310 0.182 0.408 ! 0.77 eA-3 Q162 0.828 0.874 0.812 ! 0.77 eA-3 Q163 0.573 0.212 0.902 ! 0.77 eA-3 Q164 0.107 0.178 0.724 ! 0.77 eA-3 Q165 0.846 0.988 0.418 ! 0.77 eA-3 C166 0.843 1.000 0.004 ! 0.77 eA-3 Q167 0.106 0.374 0.645 ! 0.77 eA-3 Q168 0.308 0.634 0.328 ! 0.76 eA-3 Q169 0.877 0.939 0.983 ! 0.76 eA-3 Q170 0.779 0.353 0.718 ! 0.75 eA-3 C171 0.521 0.578 0.487 ! 0.75 eA-3 Q172 0.078 0.396 0.487 ! 0.74 eA-3 Q173 0.645 0.801 0.673 ! 0.74 eA-3 Q174 0.877 0.744-0.005 ! 0.74 eA-3 Q175 0.690 0.699 0.127 ! 0.74 eA-3 Q176 0.080 0.694 0.643 ! 0.73 eA-3 Q177 0.295 0.822 0.523 ! 0.73 eA-3 Q178 0.030 0.797 0.472 ! 0.73 eA-3 Q179 0.656 0.942 0.755 ! 0.73 eA-3 Q180 0.217 0.675 0.502 ! 0.72 eA-3 Q181 0.548 0.476 0.715 ! 0.72 eA-3 Q182 0.764 0.251 0.051 ! 0.72 eA-3 Q183 0.295 0.898 0.769 ! 0.72 eA-3 Q184 0.922 0.761 0.544 ! 0.72 eA-3 Q185 0.943 0.718 0.554 ! 0.72 eA-3 Q186 0.514 0.768 0.962 ! 0.71 eA-3 Q187 0.844 0.219 0.718 ! 0.71 eA-3 Q188 0.862 0.814 0.028 ! 0.71 eA-3 Q189 0.870 0.096 0.018 ! 0.71 eA-3 Q190 0.797 0.970 0.731 ! 0.71 eA-3 Q191 0.470 0.186 0.198 ! 0.71 eA-3 Q192 0.907 0.675 0.099 ! 0.71 eA-3 C193 0.502 0.136 0.281 ! 0.70 eA-3 C194 0.613 0.402 0.808 ! 0.70 eA-3 Q195 0.361 0.763 0.217 ! 0.70 eA-3 Q196 0.969 0.729 0.047 ! 0.70 eA-3 Q197 0.156 0.643 0.719 ! 0.69 eA-3 C198 0.109 0.070 0.110 ! 0.69 eA-3 C199 0.955 0.459 0.718 ! 0.69 eA-3 ; _shelx_fab_checksum 62097 _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 Zn1 Zn 0.90973(5) 0.29350(3) 0.28771(3) 0.01604(17) Uani 1 1 d . . . . . O1 O -0.1261(3) 0.3565(2) 0.5678(2) 0.0238(7) Uani 1 1 d . . . . . H1 H -0.123(9) 0.389(6) 0.532(7) 0.10(3) Uiso 1 1 d . . . . . O2 O -0.1746(3) 0.29038(19) 0.6778(2) 0.0216(7) Uani 1 1 d . . . . . O3 O 0.0571(3) 0.12470(19) 0.8588(2) 0.0219(7) Uani 1 1 d . . . . . O4 O 0.2383(3) 0.0694(2) 0.8491(3) 0.0297(8) Uani 1 1 d . . . . . O5 O 0.5916(3) 0.4347(2) 0.2476(3) 0.0293(8) Uani 1 1 d . . . . . O6 O 0.7762(3) 0.38621(19) 0.2363(2) 0.0234(7) Uani 1 1 d . . . . . O7 O 0.9876(3) 0.19494(18) 0.3799(2) 0.0196(7) Uani 1 1 d . . . . . O8 O 0.9349(4) 0.1141(2) 0.4761(3) 0.0314(8) Uani 1 1 d D U . . . N1 N 0.0351(3) 0.2091(2) 0.7154(2) 0.0154(7) Uani 1 1 d . . . . . N2 N 0.7828(3) 0.2783(2) 0.3565(3) 0.0164(7) Uani 1 1 d . . . . . C1 C -0.1059(4) 0.3067(2) 0.6273(3) 0.0168(9) Uani 1 1 d . . . . . C2 C 0.0168(4) 0.2579(2) 0.6453(3) 0.0155(8) Uani 1 1 d . . . . . C3 C 0.1024(4) 0.2644(3) 0.5970(3) 0.0166(9) Uani 1 1 d . . . . . H3 H 0.089(8) 0.305(5) 0.542(6) 0.07(3) Uiso 1 1 d . . . . . C4 C 0.2127(4) 0.2182(3) 0.6224(3) 0.0174(9) Uani 1 1 d . . . . . C5 C 0.2292(4) 0.1665(3) 0.6955(3) 0.0191(9) Uani 1 1 d . . . . . H5 H 0.295(5) 0.133(3) 0.711(3) 0.011(11) Uiso 1 1 d . . . . . C6 C 0.1387(4) 0.1646(3) 0.7413(3) 0.0174(9) Uani 1 1 d . . . . . C7 C 0.1455(4) 0.1144(3) 0.8228(3) 0.0202(9) Uani 1 1 d . . . . . C8 C 0.3112(4) 0.2241(3) 0.5746(3) 0.0183(9) Uani 1 1 d . . . . . C9 C 0.2791(4) 0.2462(3) 0.4842(3) 0.0223(10) Uani 1 1 d . . . . . H9 H 0.183(6) 0.257(4) 0.451(4) 0.047(18) Uiso 1 1 d . . . . . C10 C 0.3728(4) 0.2551(3) 0.4408(3) 0.0230(10) Uani 1 1 d . . . . . H10 H 0.347(5) 0.268(3) 0.368(3) 0.017(12) Uiso 1 1 d . . . . . C11 C 0.5001(4) 0.2409(3) 0.4876(3) 0.0186(9) Uani 1 1 d . . . . . C12 C 0.5328(5) 0.2188(3) 0.5772(4) 0.0272(11) Uani 1 1 d . . . . . H12 H 0.623(6) 0.212(3) 0.612(4) 0.032(15) Uiso 1 1 d . . . . . C13 C 0.4380(5) 0.2099(3) 0.6197(4) 0.0291(11) Uani 1 1 d . . . . . H13 H 0.464(6) 0.205(4) 0.685(4) 0.037(16) Uiso 1 1 d . . . . . C14 C 0.5983(4) 0.2536(3) 0.4412(3) 0.0185(9) Uani 1 1 d . . . . . C15 C 0.5875(4) 0.3153(3) 0.3800(3) 0.0177(9) Uani 1 1 d . . . . . H15 H 0.519(5) 0.347(3) 0.367(3) 0.012(11) Uiso 1 1 d . . . . . C16 C 0.6819(4) 0.3256(2) 0.3387(3) 0.0150(8) Uani 1 1 d . . . . . C17 C 0.6814(4) 0.3895(3) 0.2680(3) 0.0216(10) Uani 1 1 d . . . . . C18 C 0.7049(4) 0.2056(3) 0.4582(3) 0.0190(9) Uani 1 1 d D . . . . H18 H 0.715(6) 0.166(3) 0.501(4) 0.051(19) Uiso 1 1 d D . . . . C19 C 0.7956(4) 0.2198(2) 0.4150(3) 0.0175(9) Uani 1 1 d . . . . . C20 C 0.9155(4) 0.1712(3) 0.4259(3) 0.0189(9) Uani 1 1 d . . . . . H8 H 1.004(12) 0.097(13) 0.469(16) 0.33(12) Uiso 1 1 d D . . . . 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 Zn1 0.0150(3) 0.0177(3) 0.0198(3) -0.0010(2) 0.0119(2) -0.00133(19) O1 0.0233(17) 0.0284(18) 0.0230(18) 0.0078(15) 0.0119(15) 0.0043(14) O2 0.0183(16) 0.0273(17) 0.0232(17) 0.0041(14) 0.0123(14) 0.0065(13) O3 0.0216(17) 0.0239(17) 0.0229(17) 0.0072(14) 0.0108(14) 0.0012(13) O4 0.0284(19) 0.0291(19) 0.036(2) 0.0131(16) 0.0166(17) 0.0094(15) O5 0.0242(18) 0.0332(19) 0.035(2) 0.0152(16) 0.0160(16) 0.0107(15) O6 0.0209(17) 0.0278(17) 0.0257(18) 0.0052(14) 0.0131(15) -0.0004(13) O7 0.0187(16) 0.0226(16) 0.0217(16) 0.0034(13) 0.0124(14) 0.0020(12) O8 0.0293(14) 0.0319(15) 0.0379(16) 0.0090(13) 0.0175(13) 0.0058(12) N1 0.0162(18) 0.0167(17) 0.0166(18) 0.0026(15) 0.0101(15) 0.0030(14) N2 0.0168(18) 0.0176(18) 0.0169(18) -0.0033(15) 0.0085(15) 0.0002(14) C1 0.015(2) 0.017(2) 0.019(2) -0.0002(17) 0.0066(18) 0.0025(16) C2 0.015(2) 0.016(2) 0.018(2) -0.0002(17) 0.0080(18) -0.0022(16) C3 0.019(2) 0.019(2) 0.016(2) -0.0006(17) 0.0099(18) -0.0013(17) C4 0.0076(19) 0.026(2) 0.021(2) -0.0013(18) 0.0071(17) -0.0001(16) C5 0.015(2) 0.023(2) 0.021(2) -0.0015(18) 0.0083(19) 0.0020(18) C6 0.017(2) 0.018(2) 0.019(2) 0.0009(17) 0.0082(18) 0.0005(17) C7 0.021(2) 0.014(2) 0.028(2) 0.0026(18) 0.012(2) 0.0027(17) C8 0.014(2) 0.023(2) 0.020(2) 0.0012(18) 0.0087(18) -0.0015(16) C9 0.017(2) 0.033(3) 0.021(2) 0.002(2) 0.011(2) 0.0024(19) C10 0.020(2) 0.029(2) 0.024(2) 0.005(2) 0.011(2) -0.0006(19) C11 0.015(2) 0.025(2) 0.019(2) 0.0030(18) 0.0100(18) -0.0004(17) C12 0.014(2) 0.043(3) 0.026(3) 0.009(2) 0.008(2) 0.004(2) C13 0.025(3) 0.042(3) 0.024(3) 0.005(2) 0.012(2) 0.004(2) C14 0.022(2) 0.021(2) 0.016(2) -0.0008(18) 0.0110(19) -0.0037(18) C15 0.017(2) 0.019(2) 0.019(2) -0.0011(17) 0.0083(19) 0.0011(17) C16 0.014(2) 0.016(2) 0.015(2) -0.0014(16) 0.0044(17) -0.0010(16) C17 0.022(2) 0.023(2) 0.023(2) 0.0036(19) 0.011(2) 0.0013(18) C18 0.021(2) 0.017(2) 0.022(2) 0.0015(18) 0.0110(19) 0.0005(17) C19 0.018(2) 0.017(2) 0.018(2) -0.0023(17) 0.0071(18) -0.0034(16) C20 0.015(2) 0.022(2) 0.024(2) 0.0015(19) 0.0116(19) 0.0029(17) 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' 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' Zn Zn 0.2839 1.4301 '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 O2 Zn1 O7 90.00(13) 4_665 . ? O3 Zn1 O2 152.47(11) 4_665 4_665 ? O3 Zn1 O7 94.12(12) 4_665 . ? O6 Zn1 O2 96.05(13) . 4_665 ? O6 Zn1 O3 92.38(13) . 4_665 ? O6 Zn1 O7 153.33(11) . . ? N1 Zn1 O2 75.99(13) 4_665 4_665 ? N1 Zn1 O3 76.48(13) 4_665 4_665 ? N1 Zn1 O6 108.40(13) 4_665 . ? N1 Zn1 O7 98.28(13) 4_665 . ? N2 Zn1 O2 97.23(13) . 4_665 ? N2 Zn1 O3 110.18(13) . 4_665 ? N2 Zn1 O6 77.58(13) . . ? N2 Zn1 O7 75.89(13) . . ? N2 Zn1 N1 171.21(14) . 4_665 ? C1 O2 Zn1 115.2(3) . 4_466 ? C7 O3 Zn1 114.8(3) . 4_466 ? C17 O6 Zn1 115.9(3) . . ? C20 O7 Zn1 114.6(3) . . ? C2 N1 Zn1 120.1(3) . 4_466 ? C6 N1 Zn1 119.0(3) . 4_466 ? C6 N1 C2 120.8(4) . . ? C16 N2 Zn1 118.5(3) . . ? C19 N2 Zn1 120.6(3) . . ? C19 N2 C16 120.8(4) . . ? O1 C1 O2 127.4(4) . . ? O1 C1 C2 117.8(4) . . ? O2 C1 C2 114.8(4) . . ? N1 C2 C1 113.5(3) . . ? N1 C2 C3 122.0(4) . . ? C3 C2 C1 124.5(4) . . ? C2 C3 C4 118.7(4) . . ? C3 C4 C5 118.3(4) . . ? C3 C4 C8 121.4(4) . . ? C5 C4 C8 120.3(4) . . ? C6 C5 C4 119.1(4) . . ? N1 C6 C5 121.0(4) . . ? N1 C6 C7 113.8(4) . . ? C5 C6 C7 125.3(4) . . ? O3 C7 C6 115.8(4) . . ? O4 C7 O3 127.0(4) . . ? O4 C7 C6 117.2(4) . . ? C9 C8 C4 121.0(4) . . ? C13 C8 C4 120.7(4) . . ? C13 C8 C9 118.3(4) . . ? C8 C9 C10 120.7(4) . . ? C9 C10 C11 120.1(4) . . ? C10 C11 C14 119.2(4) . . ? C12 C11 C10 119.6(4) . . ? C12 C11 C14 121.2(4) . . ? C11 C12 C13 119.6(5) . . ? C8 C13 C12 121.6(5) . . ? C15 C14 C11 120.8(4) . . ? C18 C14 C11 121.2(4) . . ? C18 C14 C15 118.0(4) . . ? C16 C15 C14 119.0(4) . . ? N2 C16 C15 121.3(4) . . ? N2 C16 C17 113.8(4) . . ? C15 C16 C17 124.9(4) . . ? O5 C17 O6 128.3(4) . . ? O5 C17 C16 117.6(4) . . ? O6 C17 C16 114.1(4) . . ? C19 C18 C14 119.8(4) . . ? N2 C19 C18 121.1(4) . . ? N2 C19 C20 113.5(4) . . ? C18 C19 C20 125.3(4) . . ? O7 C20 C19 115.1(4) . . ? O8 C20 O7 125.8(4) . . ? O8 C20 C19 119.1(4) . . ? 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 Zn1 O2 2.213(3) 4_665 ? Zn1 O3 2.181(3) 4_665 ? Zn1 O6 2.150(3) . ? Zn1 O7 2.213(3) . ? Zn1 N1 2.022(3) 4_665 ? Zn1 N2 2.011(4) . ? O1 C1 1.228(6) . ? O2 Zn1 2.213(3) 4_466 ? O2 C1 1.271(5) . ? O3 Zn1 2.181(3) 4_466 ? O3 C7 1.270(5) . ? O4 C7 1.249(6) . ? O5 C17 1.221(6) . ? O6 C17 1.280(5) . ? O7 C20 1.281(5) . ? O8 C20 1.227(6) . ? N1 Zn1 2.022(3) 4_466 ? N1 C2 1.338(6) . ? N1 C6 1.332(6) . ? N2 C16 1.336(6) . ? N2 C19 1.331(6) . ? C1 C2 1.542(6) . ? C2 C3 1.371(6) . ? C3 C4 1.405(6) . ? C4 C5 1.407(6) . ? C4 C8 1.487(6) . ? C5 C6 1.385(6) . ? C6 C7 1.511(6) . ? C8 C9 1.395(6) . ? C8 C13 1.388(7) . ? C9 C10 1.397(6) . ? C10 C11 1.399(7) . ? C11 C12 1.382(7) . ? C11 C14 1.482(6) . ? C12 C13 1.400(7) . ? C14 C15 1.401(6) . ? C14 C18 1.393(6) . ? C15 C16 1.385(6) . ? C16 C17 1.547(6) . ? C18 C19 1.378(6) . ? C19 C20 1.527(6) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O2 C1 O1 -172.6(4) 4_466 . . . ? Zn1 O2 C1 C2 6.7(5) 4_466 . . . ? Zn1 O3 C7 O4 -178.1(4) 4_466 . . . ? Zn1 O3 C7 C6 4.3(5) 4_466 . . . ? Zn1 O6 C17 O5 -177.4(4) . . . . ? Zn1 O6 C17 C16 0.5(5) . . . . ? Zn1 O7 C20 O8 174.5(4) . . . . ? Zn1 O7 C20 C19 -5.3(5) . . . . ? Zn1 N1 C2 C1 -1.3(5) 4_466 . . . ? Zn1 N1 C2 C3 176.8(3) 4_466 . . . ? Zn1 N1 C6 C5 -177.9(3) 4_466 . . . ? Zn1 N1 C6 C7 2.0(5) 4_466 . . . ? Zn1 N2 C16 C15 176.3(3) . . . . ? Zn1 N2 C16 C17 -2.5(5) . . . . ? Zn1 N2 C19 C18 -175.7(3) . . . . ? Zn1 N2 C19 C20 2.7(5) . . . . ? O1 C1 C2 N1 175.5(4) . . . . ? O1 C1 C2 C3 -2.6(7) . . . . ? O2 C1 C2 N1 -3.9(6) . . . . ? O2 C1 C2 C3 178.0(4) . . . . ? N1 C2 C3 C4 -0.1(7) . . . . ? N1 C6 C7 O3 -4.2(6) . . . . ? N1 C6 C7 O4 177.9(4) . . . . ? N2 C16 C17 O5 179.4(4) . . . . ? N2 C16 C17 O6 1.3(6) . . . . ? N2 C19 C20 O7 2.1(6) . . . . ? N2 C19 C20 O8 -177.7(4) . . . . ? C1 C2 C3 C4 177.8(4) . . . . ? C2 N1 C6 C5 -1.1(7) . . . . ? C2 N1 C6 C7 178.7(4) . . . . ? C2 C3 C4 C5 1.1(6) . . . . ? C2 C3 C4 C8 -178.2(4) . . . . ? C3 C4 C5 C6 -2.0(7) . . . . ? C3 C4 C8 C9 -28.4(7) . . . . ? C3 C4 C8 C13 149.7(5) . . . . ? C4 C5 C6 N1 2.1(7) . . . . ? C4 C5 C6 C7 -177.7(4) . . . . ? C4 C8 C9 C10 177.1(4) . . . . ? C4 C8 C13 C12 -176.9(5) . . . . ? C5 C4 C8 C9 152.3(5) . . . . ? C5 C4 C8 C13 -29.5(7) . . . . ? C5 C6 C7 O3 175.6(4) . . . . ? C5 C6 C7 O4 -2.3(7) . . . . ? C6 N1 C2 C1 -178.0(4) . . . . ? C6 N1 C2 C3 0.1(7) . . . . ? C8 C4 C5 C6 177.2(4) . . . . ? C8 C9 C10 C11 0.7(7) . . . . ? C9 C8 C13 C12 1.3(8) . . . . ? C9 C10 C11 C12 -0.6(7) . . . . ? C9 C10 C11 C14 -177.6(4) . . . . ? C10 C11 C12 C13 0.8(8) . . . . ? C10 C11 C14 C15 36.4(7) . . . . ? C10 C11 C14 C18 -144.6(5) . . . . ? C11 C12 C13 C8 -1.2(8) . . . . ? C11 C14 C15 C16 179.4(4) . . . . ? C11 C14 C18 C19 -178.9(4) . . . . ? C12 C11 C14 C15 -140.6(5) . . . . ? C12 C11 C14 C18 38.3(7) . . . . ? C13 C8 C9 C10 -1.1(7) . . . . ? C14 C11 C12 C13 177.8(5) . . . . ? C14 C15 C16 N2 -0.4(7) . . . . ? C14 C15 C16 C17 178.3(4) . . . . ? C14 C18 C19 N2 -0.7(7) . . . . ? C14 C18 C19 C20 -178.9(4) . . . . ? C15 C14 C18 C19 0.1(7) . . . . ? C15 C16 C17 O5 0.7(7) . . . . ? C15 C16 C17 O6 -177.5(4) . . . . ? C16 N2 C19 C18 0.8(7) . . . . ? C16 N2 C19 C20 179.2(4) . . . . ? C18 C14 C15 C16 0.4(7) . . . . ? C18 C19 C20 O7 -179.6(4) . . . . ? C18 C19 C20 O8 0.6(7) . . . . ? C19 N2 C16 C15 -0.2(6) . . . . ? C19 N2 C16 C17 -179.0(4) . . . . ?