#------------------------------------------------------------------------------ #$Date: 2024-05-24 01:11:07 +0300 (Fri, 24 May 2024) $ #$Revision: 292006 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571704.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_1571704 loop_ _publ_author_name 'He, Rongxing' 'Zhou, Lei' 'Li, Kailei' 'Chang, Yuanyuan' 'yao, Yuan' 'peng, Yuqi' 'Li, Ming' _publ_section_title ; High-efficiency of color-tunable ultralong room-temperature phosphorescence from organic-inorganic metal halides by synergistic inter/intramolecular interactions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC01630K _journal_year 2024 _chemical_formula_moiety 'Cl4 Zn, 2(C8 H10 N O), H2 O' _chemical_formula_sum 'C16 H22 Cl4 N2 O3 Zn' _chemical_formula_weight 497.52 _chemical_name_common A2ZnCl4,H2O _chemical_name_systematic A2ZnCl4,H2O _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2022-06-01 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2023-12-27 deposited with the CCDC. 2024-05-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.133(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.308(3) _cell_length_b 16.775(8) _cell_length_c 17.665(8) _cell_measurement_reflns_used 4279 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 28.14 _cell_measurement_theta_min 2.35 _cell_volume 2124.8(16) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1549 _diffrn_reflns_av_unetI/netI 0.1069 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 28478 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.304 _diffrn_reflns_theta_min 2.857 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.677 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.3157 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1816 before and 0.0913 after correction. The Ratio of minimum to maximum transmission is 0.4234. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.555 _exptl_crystal_description block _exptl_crystal_F_000 1016 _refine_diff_density_max 0.810 _refine_diff_density_min -0.959 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 242 _refine_ls_number_reflns 5275 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.215 _refine_ls_R_factor_all 0.1386 _refine_ls_R_factor_gt 0.0781 _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^)+(0.0262P)^2^+5.2806P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1267 _refine_ls_wR_factor_ref 0.1465 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3378 _reflns_number_total 5275 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; aaa.res created by SHELXL-2014/7 TITL aaa_a.res in P2(1)/n REM Old TITL AAA in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.161, Rweak 0.035, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C16 N3 O2 Cl4 Zn CELL 0.71073 7.3075 16.7753 17.6647 90 101.133 90 ZERR 4 0.0032 0.0079 0.0076 0 0.012 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O Zn UNIT 64 88 16 8 12 4 DFIX 2.1 H00u H00v DFIX 0.86 O00B H00v DFIX 0.86 O00B H00u L.S. 10 0 0 PLAN 5 TEMP 23 CONF BOND $H list 4 MORE -1 fmap 2 53 ACTA OMIT 0 0 2 OMIT 0 2 0 OMIT 0 1 2 OMIT 0 2 1 REM REM REM WGHT 0.026200 5.280600 FVAR 0.46757 ZN01 6 -0.009284 0.712046 0.728286 11.00000 0.03037 0.02741 = 0.03562 -0.00314 0.01181 -0.00068 CL02 3 -0.229818 0.754538 0.791317 11.00000 0.04505 0.03688 = 0.04339 -0.00595 0.02392 -0.00059 CL03 3 0.097574 0.820121 0.671366 11.00000 0.04649 0.03475 = 0.05494 0.00510 0.02175 -0.00661 CL04 3 0.242414 0.649164 0.800111 11.00000 0.04786 0.06991 = 0.03981 0.01489 0.01326 0.01928 CL05 3 -0.141996 0.621654 0.639142 11.00000 0.05069 0.04871 = 0.06393 -0.03135 0.01522 -0.00502 O006 5 0.495536 0.516621 0.687426 11.00000 0.06326 0.02833 = 0.03685 0.00504 -0.00312 -0.00004 O007 5 0.571321 0.819632 0.607730 11.00000 0.05650 0.03249 = 0.03771 -0.00130 0.01408 -0.01777 N008 4 0.726126 0.937236 0.702543 11.00000 0.04864 0.02290 = 0.03135 -0.00084 0.00552 -0.00305 AFIX 137 H00H 2 0.745863 0.885016 0.700237 11.00000 -1.20000 H00J 2 0.613102 0.945819 0.712683 11.00000 -1.20000 H00M 2 0.811683 0.958609 0.739717 11.00000 -1.20000 AFIX 0 N009 4 0.439659 0.669342 0.653226 11.00000 0.03878 0.02106 = 0.03304 -0.00436 0.00980 -0.00621 AFIX 137 H00A 2 0.444584 0.722223 0.650080 11.00000 -1.20000 H00B 2 0.554733 0.649523 0.660814 11.00000 -1.20000 H00C 2 0.385891 0.655746 0.692468 11.00000 -1.20000 AFIX 0 C00A 1 0.711103 0.929443 0.560161 11.00000 0.01997 0.02219 = 0.03498 0.00373 0.00437 0.00191 AFIX 6 O00B 5 0.112622 0.461015 0.759153 11.00000 0.05630 0.06756 = 0.09274 0.01510 0.03102 0.01636 H00U 2 0.198587 0.427268 0.757716 11.00000 -1.20000 H00V 2 0.143447 0.483099 0.803101 11.00000 -1.20000 AFIX 0 C00C 1 0.321072 0.555059 0.567095 11.00000 0.02176 0.02404 = 0.03452 -0.00323 0.01330 -0.00363 C00D 1 0.738834 0.973831 0.628561 11.00000 0.02668 0.02123 = 0.03429 0.00512 0.00298 0.00101 C00E 1 0.330206 0.637174 0.581035 11.00000 0.02364 0.02832 = 0.02727 -0.00321 0.01359 -0.00479 C00F 1 0.410280 0.494911 0.624608 11.00000 0.02589 0.02466 = 0.04030 -0.00220 0.01314 -0.00307 C00G 1 0.240723 0.690727 0.527535 11.00000 0.04066 0.02541 = 0.03649 0.00792 0.01434 0.00244 AFIX 43 H00G 2 0.247033 0.744965 0.538633 11.00000 -1.20000 AFIX 0 C00H 1 0.732704 0.968885 0.492920 11.00000 0.03294 0.03894 = 0.03627 0.00517 0.00943 0.00140 AFIX 43 H00N 2 0.717445 0.940867 0.446697 11.00000 -1.20000 AFIX 0 C00I 1 0.220796 0.530182 0.495126 11.00000 0.03614 0.02963 = 0.03946 -0.01116 0.00792 -0.00781 AFIX 43 H00I 2 0.212539 0.476009 0.483797 11.00000 -1.20000 AFIX 0 C00J 1 0.651587 0.844415 0.557823 11.00000 0.03573 0.02530 = 0.03084 0.00032 0.00207 -0.00090 C00K 1 0.133876 0.584055 0.440563 11.00000 0.03440 0.05350 = 0.02723 -0.00609 0.00260 -0.00688 AFIX 43 H00K 2 0.070746 0.566046 0.392828 11.00000 -1.20000 AFIX 0 C00L 1 0.140856 0.664327 0.456945 11.00000 0.03597 0.04414 = 0.03545 0.00765 0.00733 -0.00074 AFIX 43 H00L 2 0.079241 0.700624 0.421070 11.00000 -1.20000 AFIX 0 C00M 1 0.787097 1.053029 0.629806 11.00000 0.05186 0.02725 = 0.04483 0.00100 -0.00280 -0.00566 AFIX 43 H00O 2 0.808038 1.081323 0.675948 11.00000 -1.20000 AFIX 0 C00N 1 0.776342 1.048793 0.494134 11.00000 0.04506 0.04264 = 0.05112 0.01564 0.01414 -0.00119 AFIX 43 H00P 2 0.786784 1.074512 0.448522 11.00000 -1.20000 AFIX 0 C00O 1 0.393599 0.408156 0.605224 11.00000 0.05016 0.02434 = 0.06128 -0.00088 0.00183 0.00196 AFIX 137 H00D 2 0.473144 0.378127 0.644711 11.00000 -1.50000 H00E 2 0.430284 0.399174 0.556589 11.00000 -1.50000 H00F 2 0.266655 0.391446 0.601923 11.00000 -1.50000 AFIX 0 C00P 1 0.804251 1.090355 0.561321 11.00000 0.06346 0.02475 = 0.06643 0.01722 0.00149 -0.00610 AFIX 43 H00Q 2 0.835050 1.144154 0.561504 11.00000 -1.20000 AFIX 0 C00Q 1 0.687276 0.792007 0.494983 11.00000 0.09276 0.03743 = 0.05047 -0.01526 0.02703 -0.00715 AFIX 137 H00R 2 0.676469 0.737296 0.509441 11.00000 -1.50000 H00S 2 0.810737 0.801623 0.485901 11.00000 -1.50000 H00T 2 0.597800 0.803065 0.448795 11.00000 -1.50000 AFIX 0 HKLF 4 REM aaa_a.res in P2(1)/n REM R1 = 0.0781 for 3378 Fo > 4sig(Fo) and 0.1386 for all 5275 data REM 242 parameters refined using 3 restraints END WGHT 0.0260 5.2982 REM Highest difference peak 0.810, deepest hole -0.959, 1-sigma level 0.111 Q1 1 0.0367 0.7156 0.6580 11.00000 0.05 0.81 Q2 1 0.1052 0.7141 0.7209 11.00000 0.05 0.73 Q3 1 -0.0486 0.7203 0.8015 11.00000 0.05 0.71 Q4 1 -0.1151 0.7154 0.7370 11.00000 0.05 0.70 Q5 1 0.0545 0.7407 0.7621 11.00000 0.05 0.61 REM The information below was added by Olex2. REM REM R1 = 0.0781 for 3378 Fo > 4sig(Fo) and 0.1386 for all 28965 data REM 242 parameters refined using n/a restraints REM Highest difference peak 0.81, deepest hole -0.96 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1386 REM R1_gt = 0.0781 REM wR_ref = 0.1465 REM GOOF = 1.078 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 28965 REM Reflections_gt = 3378 REM Parameters = 242 REM Hole = -0.96 REM Peak = 0.81 REM Flack = n/a ; _cod_data_source_file d4sc01630k2.cif _cod_data_source_block aaa_CCDC1 _cod_original_cell_volume 2124.7(16) _cod_database_code 1571704 _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. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H,H) groups, All O(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances H00U-H00V 2.1 with sigma of 0.02 O00B-H00V 0.86 with sigma of 0.02 O00B-H00U 0.86 with sigma of 0.02 3.a Free rotating group: O00B(H00U,H00V) 3.b Aromatic/amide H refined with riding coordinates: C00G(H00G), C00H(H00N), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00O), C00N(H00P), C00P(H00Q) 3.c Idealised Me refined as rotating group: N008(H00H,H00J,H00M), N009(H00A,H00B,H00C), C00O(H00D,H00E,H00F), C00Q(H00R, H00S,H00T) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn01 Zn -0.00928(8) 0.71205(4) 0.72829(4) 0.03041(17) Uani 1 1 d . . . . . Cl02 Cl -0.2298(2) 0.75454(8) 0.79132(8) 0.0397(3) Uani 1 1 d . . . . . Cl03 Cl 0.0976(2) 0.82012(8) 0.67137(9) 0.0438(4) Uani 1 1 d . . . . . Cl04 Cl 0.2424(2) 0.64916(10) 0.80011(8) 0.0519(4) Uani 1 1 d . . . . . Cl05 Cl -0.1420(2) 0.62165(9) 0.63914(10) 0.0539(4) Uani 1 1 d . . . . . O006 O 0.4955(6) 0.5166(2) 0.6874(2) 0.0445(10) Uani 1 1 d . . . . . O007 O 0.5713(6) 0.8196(2) 0.6077(2) 0.0416(10) Uani 1 1 d . . . . . N008 N 0.7261(6) 0.9372(2) 0.7025(2) 0.0346(10) Uani 1 1 d . . . . . H00H H 0.7459 0.8850 0.7002 0.042 Uiso 1 1 calc R U . . . H00J H 0.6131 0.9458 0.7127 0.042 Uiso 1 1 calc R U . . . H00M H 0.8117 0.9586 0.7397 0.042 Uiso 1 1 calc R U . . . N009 N 0.4397(6) 0.6693(2) 0.6532(2) 0.0306(10) Uani 1 1 d . . . . . H00A H 0.4446 0.7222 0.6501 0.037 Uiso 1 1 calc R U . . . H00B H 0.5547 0.6495 0.6608 0.037 Uiso 1 1 calc R U . . . H00C H 0.3859 0.6557 0.6925 0.037 Uiso 1 1 calc R U . . . C00A C 0.7111(6) 0.9294(3) 0.5602(3) 0.0258(11) Uani 1 1 d . . . . . O00B O 0.1126(7) 0.4610(3) 0.7592(3) 0.0700(14) Uani 1 1 d DG . . . . H00U H 0.1986 0.4273 0.7577 0.084 Uiso 1 1 d DG U . . . H00V H 0.1434 0.4831 0.8031 0.084 Uiso 1 1 d DG U . . . C00C C 0.3211(6) 0.5551(3) 0.5671(3) 0.0257(11) Uani 1 1 d . . . . . C00D C 0.7388(7) 0.9738(3) 0.6286(3) 0.0278(11) Uani 1 1 d . . . . . C00E C 0.3302(7) 0.6372(3) 0.5810(3) 0.0252(11) Uani 1 1 d . . . . . C00F C 0.4103(7) 0.4949(3) 0.6246(3) 0.0294(11) Uani 1 1 d . . . . . C00G C 0.2407(7) 0.6907(3) 0.5275(3) 0.0333(12) Uani 1 1 d . . . . . H00G H 0.2470 0.7450 0.5386 0.040 Uiso 1 1 calc R U . . . C00H C 0.7327(7) 0.9689(3) 0.4929(3) 0.0357(13) Uani 1 1 d . . . . . H00N H 0.7174 0.9409 0.4467 0.043 Uiso 1 1 calc R U . . . C00I C 0.2208(7) 0.5302(3) 0.4951(3) 0.0350(13) Uani 1 1 d . . . . . H00I H 0.2125 0.4760 0.4838 0.042 Uiso 1 1 calc R U . . . C00J C 0.6516(7) 0.8444(3) 0.5578(3) 0.0312(12) Uani 1 1 d . . . . . C00K C 0.1339(8) 0.5841(4) 0.4406(3) 0.0388(14) Uani 1 1 d . . . . . H00K H 0.0707 0.5660 0.3928 0.047 Uiso 1 1 calc R U . . . C00L C 0.1409(8) 0.6643(3) 0.4569(3) 0.0385(13) Uani 1 1 d . . . . . H00L H 0.0792 0.7006 0.4211 0.046 Uiso 1 1 calc R U . . . C00M C 0.7871(8) 1.0530(3) 0.6298(3) 0.0429(15) Uani 1 1 d . . . . . H00O H 0.8080 1.0813 0.6759 0.052 Uiso 1 1 calc R U . . . C00N C 0.7763(8) 1.0488(4) 0.4941(4) 0.0456(15) Uani 1 1 d . . . . . H00P H 0.7868 1.0745 0.4485 0.055 Uiso 1 1 calc R U . . . C00O C 0.3936(9) 0.4082(3) 0.6052(4) 0.0465(15) Uani 1 1 d . . . . . H00D H 0.4731 0.3781 0.6447 0.070 Uiso 1 1 calc R U . . . H00E H 0.4303 0.3992 0.5566 0.070 Uiso 1 1 calc R U . . . H00F H 0.2667 0.3914 0.6019 0.070 Uiso 1 1 calc R U . . . C00P C 0.8043(9) 1.0904(4) 0.5613(4) 0.0530(17) Uani 1 1 d . . . . . H00Q H 0.8350 1.1442 0.5615 0.064 Uiso 1 1 calc R U . . . C00Q C 0.6873(10) 0.7920(4) 0.4950(4) 0.0585(18) Uani 1 1 d . . . . . H00R H 0.6765 0.7373 0.5094 0.088 Uiso 1 1 calc R U . . . H00S H 0.8107 0.8016 0.4859 0.088 Uiso 1 1 calc R U . . . H00T H 0.5978 0.8031 0.4488 0.088 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn01 0.0304(3) 0.0274(3) 0.0356(3) -0.0031(3) 0.0118(2) -0.0007(3) Cl02 0.0451(8) 0.0369(7) 0.0434(8) -0.0060(6) 0.0239(6) -0.0006(6) Cl03 0.0465(9) 0.0348(7) 0.0549(9) 0.0051(7) 0.0217(7) -0.0066(6) Cl04 0.0479(9) 0.0699(11) 0.0398(8) 0.0149(8) 0.0133(7) 0.0193(8) Cl05 0.0507(9) 0.0487(9) 0.0639(10) -0.0313(8) 0.0152(8) -0.0050(7) O006 0.063(3) 0.028(2) 0.037(2) 0.0050(18) -0.0031(19) 0.0000(19) O007 0.056(3) 0.032(2) 0.038(2) -0.0013(18) 0.0141(19) -0.0178(19) N008 0.049(3) 0.023(2) 0.031(2) -0.0008(19) 0.006(2) -0.003(2) N009 0.039(3) 0.021(2) 0.033(2) -0.0044(18) 0.0098(19) -0.0062(18) C00A 0.020(2) 0.022(3) 0.035(3) 0.004(2) 0.004(2) 0.0019(19) O00B 0.056(3) 0.068(4) 0.093(4) 0.015(3) 0.031(3) 0.016(3) C00C 0.022(3) 0.024(3) 0.035(3) -0.003(2) 0.013(2) -0.004(2) C00D 0.027(3) 0.021(2) 0.034(3) 0.005(2) 0.003(2) 0.001(2) C00E 0.024(3) 0.028(3) 0.027(3) -0.003(2) 0.014(2) -0.005(2) C00F 0.026(3) 0.025(3) 0.040(3) -0.002(2) 0.013(2) -0.003(2) C00G 0.041(3) 0.025(3) 0.036(3) 0.008(2) 0.014(2) 0.002(2) C00H 0.033(3) 0.039(3) 0.036(3) 0.005(3) 0.009(2) 0.001(2) C00I 0.036(3) 0.030(3) 0.039(3) -0.011(2) 0.008(2) -0.008(2) C00J 0.036(3) 0.025(3) 0.031(3) 0.000(2) 0.002(2) -0.001(2) C00K 0.034(3) 0.054(4) 0.027(3) -0.006(3) 0.003(2) -0.007(3) C00L 0.036(3) 0.044(3) 0.035(3) 0.008(3) 0.007(2) -0.001(3) C00M 0.052(4) 0.027(3) 0.045(3) 0.001(3) -0.003(3) -0.006(3) C00N 0.045(4) 0.043(4) 0.051(4) 0.016(3) 0.014(3) -0.001(3) C00O 0.050(4) 0.024(3) 0.061(4) -0.001(3) 0.002(3) 0.002(3) C00P 0.063(4) 0.025(3) 0.066(5) 0.017(3) 0.001(3) -0.006(3) C00Q 0.093(5) 0.037(4) 0.050(4) -0.015(3) 0.027(4) -0.007(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' Cl Cl 0.1484 0.1585 '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_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 1 0 0 0.1 1.9 -1 0 0 2.5 2.1 1 0 0 -5.6 4.3 -1 0 0 -0.1 1.8 2 0 0 3099.29 268.87 2 0 0 3964.6 265.77 3 0 0 5.9 6 3 0 0 12.4 13.4 4 0 0 1746.83 152.08 4 0 0 1890.31 141.09 5 0 0 6.7 22.1 6 0 0 -2.7 18.6 6 0 0 12.6 14.3 7 0 0 65.29 50.19 7 0 0 0.5 29.1 7 0 0 22.1 16.2 8 0 0 366.16 103.79 8 0 0 520.65 75.89 9 0 0 55.89 58.79 9 0 0 28 97.69 -1 -1 0 20.2 5.9 -1 -1 0 21.2 6.4 -1 -1 0 19.4 5.1 1 -1 0 24.3 11.1 1 -1 0 17.2 3.4 1 -1 0 15.9 5 1 -1 0 5.9 6.3 1 1 0 14.8 5.5 -1 1 0 21 7.6 1 1 0 12 9.6 1 1 0 9.3 5.6 -1 1 0 10.8 4.2 -1 1 0 25.2 3.8 2 -1 0 709.83 53.09 2 -1 0 661.23 56.39 -2 -1 0 695.83 51.49 2 1 0 665.03 51.09 2 1 0 658.13 60.39 2 1 0 616.14 53.29 -2 1 0 665.63 52.19 3 -1 0 305.47 27 3 -1 0 324.17 34.7 -3 1 0 292.47 26 3 1 0 327.27 28.6 3 1 0 311.67 40.8 4 -1 0 1.9 8 4 -1 0 5.5 13.4 4 1 0 2.8 20.9 4 1 0 8.9 9.2 5 -1 0 53.59 13.9 5 -1 0 42.9 20.9 5 1 0 54.79 15.9 5 1 0 58.79 31.2 6 -1 0 122.59 23.6 6 -1 0 149.39 70.19 6 -1 0 94.69 33.7 6 1 0 110.89 41.1 6 1 0 122.39 24.8 7 -1 0 53.49 32.7 7 -1 0 44.7 58.69 7 -1 0 30.7 17.8 7 1 0 84.99 39.5 7 1 0 34 19.5 8 -1 0 154.88 32.6 8 -1 0 92.19 71.49 8 -1 0 126.79 41.8 8 1 0 109.49 44.8 8 1 0 183.58 34.5 8 1 0 68.99 62.89 9 -1 0 22.9 85.29 9 -1 0 101.89 60.79 9 1 0 91.69 67.99 0 -2 0 -0.1 2.5 0 2 0 9.2 3.6 -1 -2 0 1655.83 127.79 -1 -2 0 1807.22 127.09 1 -2 0 1701.63 129.49 -1 2 0 1642.44 128.79 1 2 0 1690.63 127.49 -1 2 0 1682.83 125.29 1 2 0 1501.55 128.99 2 -2 0 2325.57 168.58 2 -2 0 2085.19 165.48 2 -2 0 1899.81 175.18 -2 -2 0 2123.69 166.48 -2 -2 0 2235.88 164.28 2 2 0 2094.89 165.28 2 2 0 2195.18 163.38 -2 2 0 2434.76 163.68 2 2 0 1991.9 172.18 -2 2 0 2188.98 165.68 3 -2 0 1681.53 137.79 3 -2 0 1989.4 133.29 3 -2 0 1463.15 152.88 3 -2 0 1682.13 138.79 -3 2 0 1735.63 134.09 3 2 0 1811.42 135.59 3 2 0 1722.83 146.79 3 2 0 1749.92 131.79 4 -2 0 590.34 48.2 4 -2 0 568.94 55.99 4 -2 0 466.25 76.39 4 2 0 591.44 51.09 4 2 0 510.65 65.59 -4 2 0 589.44 46.8 5 -2 0 241.38 26.9 5 -2 0 428.56 89.59 5 -2 0 221.18 33.3 5 2 0 253.57 30.2 5 2 0 178.78 41.3 6 -2 0 93.49 21.2 6 -2 0 55.99 52.39 6 -2 0 75.79 31 6 2 0 89.89 39.1 6 2 0 89.29 22.2 7 -2 0 6.4 39.2 7 -2 0 15.9 21.1 7 -2 0 18.8 18.5 7 2 0 -1.8 16.5 7 2 0 7.9 30.2 8 -2 0 64.39 60.19 8 -2 0 107.19 40.6 8 -2 0 138.39 30.4 8 2 0 206.58 54.79 8 2 0 95.19 28.5 8 2 0 -5 59.29 0 -3 0 16.5 10.5 0 -3 0 8.1 6.5 0 -3 0 10.8 5.5 0 3 0 2.5 3.8 0 3 0 7.2 5.3 0 3 0 13.5 13.1 1 -3 0 1888.61 130.69 -1 -3 0 1532.85 133.79 -1 -3 0 1885.21 131.09 -1 3 0 1740.53 135.79 1 3 0 1613.74 133.49 1 3 0 1630.14 135.09 2 -3 0 19.8 7.7 2 -3 0 17.4 7.5 -2 -3 0 30.5 13.3 2 -3 0 33.7 18.7 -2 -3 0 23.5 11.2 2 3 0 47.1 12.6 2 3 0 32.6 13.6 -2 3 0 40.6 15.6 -3 -3 0 388.66 38.7 3 -3 0 437.06 39.3 3 -3 0 351.66 54.39 3 -3 0 506.45 36.4 3 3 0 407.06 52.29 3 3 0 398.76 35.7 -3 3 0 394.86 39.2 3 3 0 414.96 39.8 4 -3 0 122.29 16.8 4 -3 0 126.49 23.2 4 -3 0 130.19 41.2 -4 -3 0 135.09 20.4 4 3 0 120.09 15.7 4 3 0 153.28 39.4 -4 3 0 115.99 17.5 5 -3 0 474.85 95.39 5 -3 0 685.83 55.19 5 -3 0 675.23 64.09 -5 3 0 586.74 51.29 5 3 0 664.23 58.39 5 3 0 578.94 78.49 6 -3 0 699.83 58.59 6 -3 0 712.13 122.29 6 -3 0 572.44 67.79 6 3 0 579.24 59.39 6 3 0 604.44 85.69 7 -3 0 348.47 40.9 7 -3 0 258.77 80.69 7 -3 0 326.97 55.09 7 3 0 265.07 49.5 7 3 0 369.46 69.29 8 -3 0 75.79 24.4 8 -3 0 45.4 64.09 8 -3 0 28 24.6 8 3 0 61.29 40.7 8 3 0 27 24.5 9 3 0 90.99 55.09 9 3 0 -27.5 69.39 0 -4 0 331.17 26.8 0 -4 0 292.87 25.9 0 4 0 253.17 32 0 4 0 283.27 26.1 0 4 0 243.58 35.1 1 -4 0 557.84 51.09 -1 -4 0 607.64 49.1 1 -4 0 664.03 48.8 -1 -4 0 602.74 50.89 1 4 0 530.25 54.89 -1 4 0 594.34 55.99 1 4 0 623.64 54.69 2 -4 0 415.06 33.3 -2 -4 0 366.46 34.4 2 -4 0 276.87 38.5 -2 4 0 345.27 37.3 2 4 0 403.56 38.5 2 4 0 364.26 35.5 3 -4 0 40.5 11.3 -3 -4 0 28.4 16.5 3 -4 0 57.49 26.5 3 -4 0 34.2 10.2 3 4 0 56.79 15 -3 4 0 39.5 18.9 3 4 0 26.8 20.7 3 4 0 38.5 16.8 4 -4 0 2145.49 169.08 4 -4 0 1891.11 188.38 4 -4 0 2379.16 164.98 4 4 0 1857.51 179.88 -4 4 0 2112.89 166.98 4 4 0 2184.68 164.08 4 4 0 2231.38 169.48 5 -4 0 3.6 13 5 -4 0 18 32.7 -5 -4 0 2.6 12.9 5 -4 0 10 13.2 5 4 0 24.9 35.5 -5 4 0 21.3 11.6 5 4 0 0.6 16.1 5 4 0 8.9 11.6 6 -4 0 3.3 15.4 6 -4 0 -9.2 34.5 6 -4 0 -1 15.6 6 4 0 -7 20.5 6 4 0 34.1 39.6 7 -4 0 27.5 22.2 7 -4 0 -7.3 42.5 7 -4 0 73.99 23.1 7 4 0 11.8 20.2 7 4 0 30.5 38 8 -4 0 62.79 55.99 8 -4 0 97.19 31.9 8 4 0 39.9 26.9 8 4 0 31.6 34.2 9 -4 0 13.3 25.1 9 4 0 -36.1 39 9 4 0 -50.59 22.9 9 4 0 55.79 43.1 0 -5 0 33.9 10.1 0 -5 0 8.5 7.1 0 5 0 -11.5 16.5 0 5 0 -17.8 16.6 1 -5 0 330.67 33.1 -1 -5 0 409.46 32.7 -1 -5 0 376.66 34.6 1 -5 0 333.77 31.6 -1 5 0 364.66 41.1 1 5 0 418.36 40.5 -1 5 0 358.76 40 1 5 0 330.17 39.9 2 -5 0 22 14.5 2 -5 0 51.49 10.1 -2 -5 0 34.1 12.3 2 5 0 82.49 20.3 -2 5 0 95.19 24.3 2 5 0 44.9 16.5 -3 -5 0 871.01 75.89 3 -5 0 862.21 73.59 3 5 0 924.91 75.39 -3 5 0 884.61 78.59 4 -5 0 159.98 23.8 4 -5 0 171.88 22.6 4 -5 0 184.48 45.8 4 5 0 181.98 32.4 4 5 0 191.68 23.4 4 5 0 162.08 42.9 -4 5 0 178.58 26.9 5 -5 0 705.23 102.19 5 -5 0 1008.9 89.29 5 -5 0 1005.5 79.89 -5 5 0 843.82 79.69 5 5 0 1094.19 87.29 5 5 0 983.1 78.59 6 -5 0 14.4 17.4 6 -5 0 7.7 39.4 6 -5 0 35.1 17.3 -6 5 0 2.8 10.7 6 5 0 38.9 26.8 6 5 0 27.2 34.4 7 -5 0 133.09 27.7 7 -5 0 152.18 32.6 7 -5 0 46.6 51.59 7 5 0 138.79 34.7 7 5 0 182.18 59.19 8 -5 0 32.7 58.79 8 5 0 86.69 44.8 8 5 0 79.29 29 9 -5 0 51.79 26.9 9 -5 0 63.49 70.49 9 5 0 -40.3 55.79 9 5 0 90.99 42.8 9 5 0 44.4 49.1 0 -6 0 614.24 50.69 0 -6 0 635.84 51.69 0 6 0 588.44 59.59 0 6 0 592.44 59.89 1 -6 0 553.84 50.89 -1 -6 0 624.74 50.29 1 -6 0 602.84 49.6 -1 -6 0 613.54 52.19 1 6 0 585.94 58.99 -1 6 0 559.44 57.79 1 6 0 638.94 58.89 -1 6 0 595.24 57.99 2 -6 0 846.62 65.19 -2 -6 0 758.82 65.69 2 -6 0 702.83 69.59 2 6 0 878.91 72.59 2 6 0 760.82 73.19 -2 6 0 790.72 73.99 3 -6 0 262.47 26.4 -3 -6 0 193.48 28.2 3 6 0 287.97 40.9 3 6 0 204.98 30.2 -3 6 0 219.38 35 4 -6 0 157.38 23.1 4 -6 0 160.18 41.4 4 6 0 156.48 26 -4 6 0 195.98 34.5 4 6 0 154.88 38.9 4 6 0 163.18 34.2 5 -6 0 41.9 14.8 5 -6 0 149.19 48 5 6 0 55.79 26.4 -5 6 0 59.79 22.7 5 6 0 90.19 21.5 5 6 0 27.7 38.1 6 -6 0 130.99 55.79 6 -6 0 91.09 24.4 6 6 0 102.29 48.5 -6 6 0 119.59 23.1 6 6 0 149.29 34 7 -6 0 62.99 51.69 7 6 0 3.7 24.9 7 6 0 22.9 25.5 8 -6 0 8.5 15.4 8 -6 0 71.29 57.09 8 6 0 -14.1 22.3 8 6 0 52.49 44.2 9 -6 0 101.29 69.49 9 -6 0 51.49 30.8 9 6 0 31.1 31.8 9 6 0 42.9 36.4 0 -7 0 3.2 10 0 -7 0 9.2 10.2 0 7 0 7.9 16 0 7 0 -10.3 18.8 -1 -7 0 2080.59 164.98 -1 -7 0 2287.67 163.68 1 -7 0 2101.49 164.78 1 -7 0 2088.89 163.68 1 7 0 1990 171.88 1 7 0 2282.77 174.18 -1 7 0 1986.3 171.98 -1 7 0 2206.68 174.98 2 -7 0 1017.7 76.29 -2 -7 0 950.9 76.29 2 -7 0 809.72 78.99 2 7 0 910.01 84.09 -2 7 0 900.11 85.39 2 7 0 994.4 84.59 -2 7 0 834.12 84.49 3 -7 0 2201.18 169.08 3 -7 0 1759.72 175.78 -3 -7 0 2156.18 170.48 -3 7 0 2315.87 178.18 3 7 0 2170.78 177.48 3 7 0 2391.56 175.88 4 -7 0 76.79 17.5 -4 -7 0 40.6 21.1 4 -7 0 63.19 29.1 -4 7 0 80.69 28.5 4 7 0 63.39 28.5 4 7 0 113.19 27.5 5 -7 0 379.66 42.3 5 -7 0 417.06 72.59 -5 7 0 337.07 46.2 5 7 0 395.56 43.2 5 7 0 374.26 51.79 5 7 0 300.47 64.09 6 -7 0 2.6 34.2 6 -7 0 10.9 14.2 6 7 0 10.1 25.6 6 7 0 -17.8 38.1 -6 7 0 32.2 15.5 6 7 0 -3.6 15 7 -7 0 97.69 26.5 7 -7 0 142.29 59.19 7 7 0 72.69 35.7 7 7 0 51.69 43 8 -7 0 103.89 66.49 8 -7 0 25.4 21.8 8 7 0 36.7 31.5 8 7 0 98.69 34.3 9 -7 0 49.9 64.49 9 -7 0 65.89 29.7 9 7 0 94.69 39.6 9 7 0 20.8 38.8 0 -8 0 833.12 64.79 0 8 0 697.83 74.99 0 8 0 734.43 76.39 -1 -8 0 938.91 68.49 1 -8 0 786.72 68.89 1 -8 0 823.52 68.89 -1 -8 0 782.22 69.39 -1 8 0 804.42 79.49 -1 8 0 840.42 79.69 1 8 0 737.33 79.29 1 8 0 815.72 80.29 -2 -8 0 254.07 29.5 2 -8 0 249.68 31.9 2 -8 0 290.57 28.9 -2 -8 0 211.58 28.8 2 8 0 268.27 44.3 -2 8 0 305.87 47.6 -2 8 0 271.27 48.4 2 8 0 298.27 46.4 3 -8 0 48.1 21.1 -3 -8 0 95.39 20.4 3 -8 0 66.39 15.8 -3 8 0 94.89 31.7 3 8 0 97.19 34.1 4 -8 0 4.4 17.8 4 -8 0 15.7 12.5 -4 -8 0 6.6 17.4 4 8 0 7.9 24.2 4 8 0 21.9 34.4 -4 8 0 -23.4 19.1 5 -8 0 165.48 29.1 5 8 0 205.58 38.1 -5 8 0 223.88 41.4 5 8 0 120.19 38.1 5 8 0 84.89 39.6 6 -8 0 10.1 34.4 6 -8 0 25.1 15.5 6 8 0 10.3 38.6 6 8 0 9.5 18.9 -6 8 0 5.7 18.7 6 8 0 13.2 28.9 7 -8 0 15.9 17.7 7 8 0 3.6 28 7 8 0 8.8 44.5 8 -8 0 54.79 24.7 8 -8 0 89.99 59.69 8 8 0 -12 28 8 8 0 17 33.3 0 -9 0 11.2 12.8 0 -9 0 12.7 12.6 0 9 0 25.3 26 0 9 0 17.2 25.3 1 -9 0 953.7 77.39 -1 -9 0 909.91 75.89 1 -9 0 888.81 76.29 -1 -9 0 921.41 78.99 1 9 0 769.22 85.49 -1 9 0 999.4 91.89 1 9 0 1055.69 91.69 -1 9 0 859.21 85.79 -2 -9 0 978.1 88.99 2 -9 0 1104.59 87.19 2 -9 0 961.3 88.49 2 9 0 1074.19 100.69 -2 9 0 907.41 95.59 2 9 0 1174.48 99.49 -2 9 0 1144.49 100.99 -3 -9 0 202.28 31.7 3 -9 0 177.58 36.5 3 -9 0 227.38 27.4 3 9 0 327.47 44.8 3 9 0 248.88 49.5 -3 9 0 324.87 52.79 -3 9 0 259.57 45.3 4 -9 0 2.1 22.8 -4 -9 0 15.5 20.4 4 9 0 35.8 32.2 4 9 0 43.3 29 -4 9 0 40.1 25.8 5 -9 0 127.49 26.2 5 -9 0 87.49 39.5 5 9 0 167.28 37.6 5 9 0 183.98 46.2 5 9 0 69.59 43.9 -5 9 0 168.18 38.6 6 -9 0 56.09 19.5 6 -9 0 17.6 31.6 -6 9 0 127.39 30.1 6 9 0 104.39 38.7 6 9 0 54.79 35.5 7 -9 0 55.39 46.4 7 -9 0 82.49 26.3 7 9 0 95.49 39.6 7 9 0 42.5 45.5 8 -9 0 2.7 49.7 8 -9 0 31.5 21 8 9 0 76.29 40.8 8 9 0 31.4 36.7 0 -10 0 37 17.2 0 -10 0 45.1 16.7 0 10 0 22.9 29.9 0 10 0 60.79 32.6 1 -10 0 18.3 14.3 -1 -10 0 -7.2 12.7 -1 -10 0 2.9 15.5 1 -10 0 15.5 13.2 -1 10 0 38.7 27.3 -1 10 0 -21.9 24.5 1 10 0 7.4 26.8 1 10 0 -12.3 25.9 -2 -10 0 2960.4 248.18 2 -10 0 3467.85 247.38 -2 -10 0 3368.76 246.38 2 10 0 3338.57 260.27 -2 10 0 3126.59 260.17 -2 10 0 2771.82 255.57 2 10 0 3336.77 261.87 -3 -10 0 171.58 31.2 3 -10 0 190.38 25.7 3 -10 0 201.68 37 -3 10 0 328.17 56.59 3 10 0 284.57 51.49 3 10 0 152.98 47.3 -3 10 0 239.08 47.1 -4 -10 0 21.6 21.9 4 -10 0 15.8 14.7 4 -10 0 29.7 22.3 -4 10 0 57.99 29.7 4 10 0 14.6 27.2 4 10 0 65.19 32.7 -4 10 0 36.3 33.5 5 -10 0 18.4 15.7 5 -10 0 67.59 33.4 5 10 0 41.3 38.2 -5 10 0 29.1 26.7 5 10 0 58.79 30.3 -5 10 0 4.5 28.3 5 10 0 10.1 25.6 6 -10 0 143.09 47.5 6 -10 0 157.58 31.7 6 10 0 246.38 52.89 6 10 0 242.18 39.1 6 10 0 120.39 77.69 -6 10 0 173.98 37.3 7 -10 0 50.39 43.3 7 -10 0 51.69 23.9 7 10 0 104.49 40.3 7 10 0 18.2 40.6 8 -10 0 75.89 48.8 8 -10 0 39.8 24.7 8 10 0 14.9 60.49 8 10 0 47 38.1 0 -11 0 -8.8 15.2 0 -11 0 11.7 16.6 0 11 0 9.5 23.6 0 11 0 -0.1 20.9 1 -11 0 1017.1 85.99 -1 -11 0 1044.9 83.19 1 -11 0 1002 84.39 -1 -11 0 883.81 86.49 1 11 0 971.7 98.39 1 11 0 1117.99 103.09 -1 11 0 850.91 97.59 -1 11 0 1037.3 99.39 -2 -11 0 181.28 28.7 2 -11 0 171.88 27.8 2 -11 0 202.88 29.4 -2 -11 0 203.98 34.4 2 11 0 228.38 48.2 2 11 0 228.98 53.39 -2 11 0 238.08 52.19 -2 11 0 259.77 51.39 3 -11 0 48.9 22 -3 -11 0 66.79 21 3 11 0 98.79 42.6 -3 11 0 113.89 43.1 3 11 0 84.19 42.8 -3 11 0 49.3 36.6 4 -11 0 39.6 24.7 4 -11 0 33.4 16.1 -4 -11 0 14.4 21.3 4 11 0 37.5 30.6 -4 11 0 16.3 32.4 -4 11 0 55.59 33.1 4 11 0 -1.3 25.5 5 -11 0 30.6 23.4 5 -11 0 -4.4 10.3 -5 11 0 1.3 27.8 -5 11 0 -22.2 25.8 5 11 0 48.6 30.5 5 11 0 18.9 35.3 6 -11 0 28.5 18.2 6 -11 0 20.2 31.1 -6 11 0 49.5 25.7 6 11 0 117.39 33.9 6 11 0 -8 34.5 6 11 0 0.1 43.4 -6 11 0 60.89 34.4 7 -11 0 19.2 19.5 7 -11 0 58.89 46.2 7 11 0 29.5 39.9 7 11 0 75.79 47.7 8 -11 0 21.8 23 8 -11 0 99.79 56.09 8 11 0 18.5 44.9 8 11 0 100.69 51.39 0 -12 0 159.88 31.7 0 12 0 294.67 57.59 0 12 0 265.97 56.49 -1 -12 0 384.76 48.1 1 -12 0 431.96 49.8 -1 -12 0 415.16 43 1 -12 0 386.76 42.7 -1 12 0 398.96 61.99 1 12 0 390.26 69.09 -1 12 0 404.46 68.79 1 12 0 406.36 61.89 -2 -12 0 257.37 34.4 2 -12 0 291.27 38.2 2 -12 0 324.27 39.3 -2 12 0 363.36 67.89 2 12 0 298.57 62.49 2 12 0 337.07 64.39 -2 12 0 353.06 61.69 3 -12 0 3.5 15.8 3 -12 0 10.3 16.3 -3 -12 0 -17.1 14.8 -3 12 0 37.4 38.4 3 12 0 0.8 31.7 -3 12 0 21.7 34.2 3 12 0 -9.1 26.9 4 -12 0 201.88 39.3 4 -12 0 193.18 29.5 -4 -12 0 160.38 40.5 -4 12 0 230.88 53.89 -4 12 0 205.48 49.6 4 12 0 183.58 56.79 4 12 0 292.97 57.89 5 -12 0 13.7 22.8 5 -12 0 46.2 21.1 -5 12 0 54.19 35.1 5 12 0 83.09 37.6 5 12 0 26.9 29.6 -5 12 0 31.1 32.9 6 -12 0 462.05 53.99 6 -12 0 302.97 69.29 6 12 0 543.45 74.09 6 12 0 547.75 63.09 -6 12 0 462.85 58.29 -6 12 0 365.76 63.99 7 -12 0 45.2 22.7 7 -12 0 44.7 36.5 7 12 0 -25.9 39.2 7 12 0 -3.3 47.6 8 -12 0 53.19 52.79 8 -12 0 24.9 26.4 8 12 0 108.19 51.49 8 12 0 50.99 54.49 0 -13 0 5.7 18.6 0 13 0 -16.9 32.7 0 13 0 -26.7 33.5 1 -13 0 13.5 24.3 1 -13 0 48.4 21.6 -1 -13 0 19.3 17.9 -1 -13 0 18.1 22.9 1 13 0 33.4 40.6 1 13 0 64.99 44.6 -1 13 0 39 40.5 -1 13 0 81.59 43 2 -13 0 342.57 39.6 -2 -13 0 268.77 45.4 -2 -13 0 291.27 37.2 2 -13 0 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1631.04 119.39 4 -3 2 15.3 10.4 4 -3 2 -8.2 9.2 -4 3 -2 -2.4 16.8 4 3 2 11.4 15 4 3 2 3.1 24.7 4 3 2 7.6 10.7 5 -3 2 596.64 60.29 5 -3 2 700.23 54.89 5 -3 2 524.45 100.69 5 3 2 627.74 56.39 5 3 2 515.95 75.29 -5 3 -2 500.15 52.89 6 -3 2 85.69 26.9 6 -3 2 136.79 25.3 6 -3 2 72.59 57.29 6 3 2 100.39 25.8 6 3 2 109.79 38.6 7 -3 2 217.28 84.09 7 -3 2 327.37 41 7 -3 2 299.27 44.8 7 3 2 280.27 63.59 7 3 2 286.57 39.3 8 -3 2 36.8 23.1 8 -3 2 113.29 69.19 8 -3 2 5.4 18.8 8 3 2 82.19 38.3 8 3 2 -5.4 24.1 9 -3 2 41.3 28.4 9 -3 2 55.69 61.79 9 3 2 -86.59 51.89 9 3 2 158.98 51.09 9 3 2 -4.9 25 9 -4 -2 92.09 73.79 9 4 -2 41.5 69.79 8 -4 -2 60.29 28.8 8 -4 -2 68.99 46.4 8 4 -2 49.4 32.5 8 4 -2 30.8 60.49 8 4 -2 75.79 26.4 7 -4 -2 52.79 59.39 7 -4 -2 65.29 17.9 7 -4 -2 21.9 21.6 7 4 -2 20.8 21.3 7 4 -2 20.2 37.6 6 -4 -2 319.57 84.19 6 -4 -2 317.57 46 6 -4 -2 354.96 36.4 -6 4 2 324.87 29.5 6 4 -2 384.16 44.1 6 4 -2 275.67 58.69 5 -4 -2 35.3 37.8 5 -4 -2 111.89 17.7 5 -4 -2 42.8 19 5 4 -2 90.09 26.3 -5 4 2 93.19 18.3 5 4 -2 86.49 11.2 5 4 -2 57.99 37.2 4 -4 -2 720.13 89.19 4 -4 -2 918.31 72.79 -4 4 2 815.12 68.69 4 4 -2 844.42 67.49 4 4 -2 778.92 86.19 4 4 -2 739.23 71.59 3 -4 -2 51.49 27.8 3 -4 -2 48.2 12.9 -3 4 2 60.79 9.4 3 4 -2 59.69 30.8 3 4 -2 67.69 20.5 -3 4 2 40.8 15.1 3 4 -2 48.1 19.6 2 -4 -2 78.19 20.7 2 -4 -2 96.69 13.1 -2 4 2 100.59 16.6 2 4 -2 104.79 26.9 2 4 -2 99.49 22.9 -2 4 2 85.79 18.1 -2 4 2 73.69 9.4 1 -4 -2 437.56 36.3 -1 -4 2 387.56 36.9 -1 -4 2 417.06 35.7 1 -4 -2 404.36 39.3 1 4 -2 447.36 35.4 1 4 -2 433.96 46.8 1 4 -2 496.95 50.29 -1 4 2 443.76 41.7 0 -4 -2 1620.44 115.29 0 -4 2 1569.04 110.79 0 -4 2 1631.34 112.99 0 -4 -2 1508.35 113.99 0 4 -2 1299.17 111.09 0 4 2 1466.85 118.09 0 4 2 1260.97 115.49 0 4 -2 1469.15 123.99 1 -4 2 0.6 4.2 1 -4 2 -0.5 7.8 -1 -4 -2 1.9 10.1 -1 -4 -2 4 10.5 1 4 2 12.9 13.4 -1 4 -2 31.3 25.4 1 4 2 2.1 12.1 2 -4 2 3222.58 234.08 -2 -4 -2 3032.9 235.08 2 -4 2 3141.39 233.88 2 4 2 3216.68 236.68 -2 4 -2 2946.91 242.38 2 4 2 2968.7 236.58 3 -4 2 898.11 74.39 -3 -4 -2 875.11 75.59 3 -4 2 1046 73.89 3 -4 2 781.32 89.29 3 4 2 858.61 75.99 3 4 2 986.5 75.49 -3 4 -2 796.32 80.89 3 4 2 797.62 87.29 4 -4 2 75.69 38.1 4 -4 2 42.9 14.9 -4 -4 -2 19.8 16.7 4 4 2 44.7 17.1 -4 4 -2 36.7 21.3 4 4 2 72.39 19.6 4 4 2 53.39 31.9 5 -4 2 188.58 29.6 5 -4 2 163.68 56.99 5 -4 2 173.28 31 5 4 2 156.18 30.6 5 4 2 217.58 32.5 -5 4 -2 166.28 30.7 5 4 2 176.58 56.19 6 -4 2 172.48 34 6 -4 2 229.28 30.6 6 -4 2 165.48 59.59 -6 4 -2 149.79 21.9 6 4 2 213.08 39.4 6 4 2 103.19 49.8 7 -4 2 163.08 37.8 7 -4 2 214.88 36.4 7 -4 2 198.08 74.29 7 4 2 182.28 36.3 8 -4 2 57.39 66.49 8 -4 2 89.59 28.4 8 -4 2 37.8 27.5 8 4 2 35.4 24.9 8 4 2 134.19 49.2 9 -4 2 3.7 24.3 9 -4 2 140.89 73.09 9 4 2 41 34.6 9 4 2 21.8 27.5 9 -5 -2 -5.3 20.7 9 5 -2 -9.3 27.4 8 -5 -2 182.38 78.59 8 -5 -2 100.19 34.6 8 5 -2 143.49 37.6 8 5 -2 119.69 54.49 8 5 -2 16.7 58.99 7 -5 -2 349.57 88.59 7 -5 -2 231.28 44.6 7 5 -2 256.57 60.39 6 -5 -2 110.69 50.09 6 -5 -2 71.39 24.9 -6 5 2 110.59 19.7 6 5 -2 93.59 47.4 6 5 -2 101.99 32.3 5 -5 -2 391.26 44.6 5 -5 -2 326.57 71.59 5 5 -2 498.55 51.59 5 5 -2 320.97 63.29 5 5 -2 399.76 37.1 4 -5 -2 738.43 85.39 4 -5 -2 809.62 69.99 4 5 -2 860.71 69.79 4 5 -2 772.72 86.69 -4 5 2 740.83 69.49 4 5 -2 884.21 75.59 3 -5 -2 1290.37 99.49 3 -5 -2 1065.39 109.59 3 5 -2 1276.77 103.79 -3 5 2 1253.67 101.89 3 5 -2 1221.68 105.19 2 -5 -2 646.24 63.19 -2 -5 2 606.94 57.09 2 -5 -2 757.12 56.89 -2 5 2 619.64 58.19 2 5 -2 690.93 65.69 -2 5 2 719.93 61.79 2 5 -2 753.62 66.89 -1 -5 2 175.78 21.2 -1 -5 2 195.58 18.6 1 -5 -2 188.78 19 1 -5 -2 196.78 22.6 -1 5 2 170.58 25.7 -1 5 2 191.18 27.4 1 5 -2 176.78 18.7 1 5 -2 237.68 40.1 1 5 -2 201.18 35.6 0 -5 -2 982.7 73.19 0 -5 2 990.3 71.39 0 -5 -2 880.81 71.99 0 -5 2 943.81 68.69 0 5 -2 824.72 68.99 0 5 -2 851.51 80.89 0 5 2 794.02 74.69 0 5 2 897.51 77.29 0 5 -2 880.41 84.09 1 -5 2 185.48 18.2 -1 -5 -2 175.28 22.8 -1 -5 -2 202.18 22.5 1 5 2 174.78 26.7 1 5 2 167.58 24.7 -1 5 -2 139.49 27.2 -1 5 -2 220.98 39 -2 -5 -2 69.29 15.7 2 -5 2 71.89 10.8 2 -5 2 50.89 18.7 2 5 2 95.09 20 2 5 2 51.09 19 -2 5 -2 87.09 30.1 3 -5 2 1967.1 142.59 3 -5 2 1498.85 154.18 3 -5 2 1878.11 142.89 -3 -5 -2 1768.62 144.49 -3 5 -2 1765.92 151.28 3 5 2 1919.71 144.99 3 5 2 1884.11 146.69 4 -5 2 258.27 31.9 -4 -5 -2 238.18 36.4 4 -5 2 303.97 33 4 -5 2 351.46 65.79 -4 5 -2 292.87 41 4 5 2 342.87 38.4 4 5 2 348.37 35.8 4 5 2 281.07 56.19 5 -5 2 258.67 35.2 5 -5 2 219.88 61.59 5 5 2 198.58 53.29 5 5 2 235.48 36.9 5 5 2 208.98 36.3 -5 5 -2 166.08 34.6 6 -5 2 145.39 59.99 6 -5 2 99.79 26.2 6 -5 2 139.39 28.8 6 5 2 69.89 44.9 -6 5 -2 110.39 22.7 6 5 2 164.08 32.8 7 -5 2 204.28 61.59 7 -5 2 241.38 40.4 7 -5 2 138.79 69.39 7 5 2 210.68 55.49 7 5 2 219.68 41 8 -5 2 25.4 19.1 8 -5 2 67.89 27.1 8 -5 2 77.39 61.49 8 5 2 85.79 41.6 9 -5 2 107.99 75.79 9 -5 2 36.2 25.7 9 5 2 56.59 35.6 9 5 2 80.49 47.3 9 -6 -2 -30.5 50.89 9 -6 -2 23.6 21.3 9 6 -2 66.79 67.69 9 6 -2 58.59 42.9 9 6 -2 25.6 51.19 8 -6 -2 35.9 44.7 8 -6 -2 31.6 20.5 8 6 -2 0.1 23.8 8 6 -2 69.59 40.1 7 -6 -2 83.79 47 7 6 -2 48.6 30.1 7 6 -2 -13.5 36.5 6 -6 -2 27.4 37.7 6 -6 -2 43.6 17.5 6 6 -2 -37.6 32.2 -6 6 2 36.8 17.5 6 6 -2 -0.3 22.2 5 -6 -2 17 13.4 5 -6 -2 -21.5 17.6 5 6 -2 -16.5 12.7 -5 6 2 -0.8 14.9 5 6 -2 5.2 23.3 4 -6 -2 212.68 48 4 -6 -2 274.17 30.6 -4 6 2 227.28 32 4 6 -2 317.57 46.4 4 6 -2 247.28 33.9 4 6 -2 231.48 49.5 3 -6 -2 234.48 26.2 3 -6 -2 196.98 39 3 6 -2 277.87 42.6 3 6 -2 276.87 36.3 -3 6 2 184.88 31 -3 6 2 220.78 29.9 2 -6 -2 25 9.5 -2 -6 2 14.8 10 2 -6 -2 24.2 14.5 -2 6 2 7.9 14.2 2 6 -2 26.2 24.3 -2 6 2 44.2 20.8 2 6 -2 12.6 21.8 -1 -6 2 1470.95 118.59 -1 -6 2 1649.04 116.59 1 -6 -2 1497.65 120.49 1 -6 -2 1579.64 118.49 1 6 -2 1592.44 130.99 1 6 -2 1477.35 127.59 -1 6 2 1585.34 125.59 -1 6 2 1285.97 120.99 0 -6 2 4.1 6.3 0 -6 2 7.1 7.8 0 -6 -2 3 9.5 0 -6 -2 18.5 11 0 6 2 -9.2 10.1 0 6 -2 -0.4 4.7 0 6 2 20.4 15.6 0 6 -2 3.3 21.3 0 6 -2 -6.5 24.2 1 -6 2 359.96 38.4 -1 -6 -2 438.96 40.9 -1 -6 -2 499.65 41.7 1 -6 2 455.15 38.7 -1 6 -2 577.34 58.19 1 6 2 447.56 44.6 1 6 2 483.75 47.2 2 -6 2 808.72 63.59 -2 -6 -2 796.42 65.09 2 6 2 784.62 70.19 -2 6 -2 745.43 77.09 2 6 2 664.93 69.19 -3 -6 -2 218.48 28.3 3 -6 2 221.88 41.1 3 -6 2 228.18 24.5 -3 6 -2 222.78 43.8 3 6 2 201.98 28.7 3 6 2 180.08 28.8 4 -6 2 14.5 10.3 -4 -6 -2 -1.1 14.6 4 -6 2 39.6 26.7 4 -6 2 25.3 13.8 -4 6 -2 11.2 23.9 4 6 2 28.3 21.7 4 6 2 -7 20 4 6 2 14.8 16 5 -6 2 471.95 52.39 5 -6 2 506.75 91.29 5 -6 2 559.84 53.19 5 6 2 474.55 71.89 -5 6 -2 463.75 57.89 5 6 2 668.53 57.89 5 6 2 634.04 60.89 6 -6 2 30.8 45.3 6 -6 2 122.39 28.2 6 -6 2 77.59 22.8 -6 6 -2 88.09 23.7 6 6 2 131.69 33.3 6 6 2 138.79 30 6 6 2 35 42.5 7 -6 2 25.9 22.7 7 -6 2 56.59 23.9 7 -6 2 108.09 50.39 7 6 2 85.39 47.5 7 6 2 11 23.6 8 -6 2 27.1 22.8 8 -6 2 38 54.19 8 6 2 25.9 35.5 8 6 2 -5.6 26.4 9 -6 2 103.29 75.09 9 6 2 60.39 33.3 9 -7 -2 -17 63.69 9 -7 -2 53.09 27.7 9 7 -2 110.49 53.99 9 7 -2 63.09 37.1 9 7 -2 14.2 63.89 8 -7 -2 3 49.6 8 -7 -2 8.9 21 8 7 -2 -18.5 25.2 8 7 -2 37.4 35.9 7 -7 -2 231.78 66.79 7 -7 -2 260.47 42.9 7 7 -2 287.57 52.19 7 7 -2 180.68 58.99 6 -7 -2 187.88 33.1 6 -7 -2 105.59 52.59 -6 7 2 171.78 27.6 6 7 -2 121.09 43.1 6 7 -2 192.58 25.6 6 7 -2 179.78 45.8 5 -7 -2 482.15 46.2 -5 7 2 341.47 45.9 5 7 -2 472.25 48 5 7 -2 453.15 74.79 5 7 -2 450.25 57.79 4 -7 -2 29.5 11.6 4 -7 -2 11.2 20 4 7 -2 71.79 26.6 -4 7 2 22.4 19 4 7 -2 84.29 33.6 -4 7 2 32.6 18.5 4 7 -2 49.3 24.7 3 -7 -2 2324.57 209.28 3 -7 -2 2774.52 201.38 3 7 -2 2977.3 210.98 -3 7 2 2719.73 207.08 -3 7 2 2170.18 201.68 3 7 -2 2602.94 210.18 -2 -7 2 90.69 17 2 -7 -2 68.39 15.2 2 -7 -2 66.59 19.7 2 7 -2 79.09 31.6 -2 7 2 108.79 24 -2 7 2 106.69 28.1 2 7 -2 78.09 27.8 1 -7 -2 611.54 51.39 1 -7 -2 588.64 52.89 -1 -7 2 565.24 51.59 -1 -7 2 660.13 48.9 1 7 -2 625.44 66.39 -1 7 2 484.85 54.99 1 7 -2 564.14 63.69 -1 7 2 574.94 57.89 0 -7 2 2005.2 148.79 0 -7 -2 1983.7 149.88 0 -7 -2 2084.19 150.38 0 -7 2 1992.2 146.99 0 7 -2 1679.53 146.59 0 7 -2 1994.3 161.48 0 7 2 1582.44 153.18 0 7 -2 2064.39 163.38 0 7 2 1998.1 157.48 1 -7 2 3493.65 279.27 -1 -7 -2 3745.43 281.17 1 -7 2 3912.31 279.97 1 7 2 3572.84 290.57 -1 7 -2 3677.93 293.77 1 7 2 3816.12 288.57 -2 -7 -2 29.2 14.3 2 -7 2 43.8 11.9 2 -7 2 29.5 14.3 2 7 2 61.19 24 2 7 2 75.89 25.1 3 -7 2 388.36 36.1 -3 -7 -2 345.47 39.3 3 7 2 352.86 45.2 -3 7 -2 397.56 51.19 3 7 2 378.56 43.8 4 -7 2 34.9 11.8 4 -7 2 29 27.5 -4 -7 -2 -8.8 15.1 4 7 2 46.4 22.3 4 7 2 6.2 15.7 -4 7 -2 34.3 27.7 5 -7 2 299.37 37.2 5 -7 2 238.58 59.69 -5 -7 -2 293.27 47.8 5 7 2 284.67 59.79 -5 7 -2 306.37 45.2 5 7 2 356.26 42.4 5 7 2 356.46 52.29 6 -7 2 85.59 22.6 6 -7 2 142.89 56.59 6 7 2 119.79 30.7 -6 7 -2 110.19 27 6 7 2 119.29 34.8 6 7 2 45.1 35 7 -7 2 119.49 28.4 7 -7 2 87.29 57.09 7 7 2 158.68 40.9 7 7 2 72.19 46.3 8 -7 2 31.4 23.6 8 -7 2 64.79 54.49 8 7 2 43.4 38.9 8 7 2 30 30.3 9 -8 -2 -5 22.8 9 -8 -2 26.1 60.29 9 8 -2 51.59 34.4 9 8 -2 88.79 70.99 9 8 -2 62.49 39 8 -8 -2 3.7 18 8 -8 -2 12.4 39.1 8 8 -2 7.8 28.8 8 8 -2 -60.99 30 7 -8 -2 4.3 17.3 7 8 -2 -31.5 35.6 7 8 -2 48.7 30.1 6 -8 -2 205.28 35.3 6 -8 -2 297.97 71.19 6 8 -2 89.19 46.6 6 8 -2 303.57 52.49 6 8 -2 213.38 32.4 -6 8 2 184.98 34.1 5 -8 -2 44 15.1 5 -8 -2 43.1 32.4 5 8 -2 34.5 39.5 5 8 -2 0.9 29.3 -5 8 2 -3 20.6 -5 8 2 43.6 24.8 5 8 -2 35.4 25.2 4 -8 -2 182.38 27.9 4 -8 -2 181.98 42.3 -4 8 2 269.67 36.1 4 8 -2 277.17 43.6 -4 8 2 235.18 35.1 4 8 -2 326.87 53.09 -3 -8 2 88.79 20.6 3 -8 -2 88.29 17.3 3 -8 -2 84.29 25.5 -3 8 2 78.19 25.7 3 8 -2 83.19 35.6 3 8 -2 112.39 31 -3 8 2 104.59 30.7 -2 -8 2 65.49 15.3 2 -8 -2 67.09 15.3 -2 8 2 42 25.4 -2 8 2 75.89 27 2 8 -2 106.49 35.3 2 8 -2 29.7 29.5 -1 -8 2 690.43 67.19 -1 -8 2 844.42 64.39 1 -8 -2 767.02 68.49 1 -8 -2 833.12 67.69 1 8 -2 820.72 83.79 -1 8 2 880.71 78.49 1 8 -2 857.71 80.49 -1 8 2 704.23 72.79 0 -8 2 293.57 30.8 0 -8 -2 293.47 33.4 0 -8 -2 249.18 31.5 0 -8 2 299.97 27.4 0 8 -2 320.97 55.19 0 8 2 286.67 44.7 0 8 -2 303.27 52.29 0 8 2 279.17 40.1 -1 -8 -2 383.06 39.9 -1 -8 -2 372.36 37.7 1 -8 2 376.66 33.9 1 -8 2 375.86 36.8 1 8 2 326.17 45.2 1 8 2 310.67 44.3 -1 8 -2 399.56 48 -1 8 -2 361.86 53.49 -2 -8 -2 3125.69 264.67 -2 -8 -2 3352.36 263.97 2 -8 2 3712.93 263.37 2 8 2 3487.25 271.57 2 8 2 3590.64 272.37 -2 8 -2 3460.95 277.97 -3 -8 -2 -11.6 12 3 -8 2 8.6 14.9 3 -8 2 14.3 9.9 3 8 2 4.9 18.3 3 8 2 -3.3 16.4 -3 8 -2 -0.9 24.4 4 -8 2 5 21.7 -4 -8 -2 -4 12.2 4 -8 2 -9.9 7.8 -4 8 -2 11.7 30.7 4 8 2 32 28.1 4 8 2 25.2 23.2 -5 -8 -2 234.78 42.2 5 -8 2 211.78 30.7 5 -8 2 159.98 48.4 5 8 2 113.89 53.69 -5 8 -2 233.38 46.5 5 8 2 308.87 46.3 5 8 2 225.48 37.4 6 -8 2 -19.9 27.8 6 -8 2 -3.7 12.2 6 8 2 26.8 40.7 6 8 2 27.3 26.6 -6 8 -2 29.7 23.1 6 8 2 26.4 23.2 7 -8 2 20.6 19 7 8 2 8.1 26.5 7 8 2 64.59 40 8 -8 2 37.7 19.9 8 -8 2 71.39 53.99 8 8 2 36.4 41.8 8 8 2 55.49 34.6 8 -9 -2 116.09 61.19 8 -9 -2 51.69 22.2 8 9 -2 68.19 41.5 8 9 -2 36.6 33.6 7 -9 -2 221.48 72.69 7 -9 -2 313.27 45.4 7 9 -2 486.85 61.99 7 9 -2 276.07 68.89 6 -9 -2 148.09 52.69 6 -9 -2 210.28 35.9 6 9 -2 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23 1 -2 -22 36.5 39.7 -1 -2 22 66.39 25.6 -1 2 22 78.99 30.5 1 2 -22 80.19 31.4 0 -2 -22 28 31.2 0 -2 22 19.8 23.5 0 2 22 2.1 20.7 0 2 -22 -0.9 82.59 -1 -2 -22 77.59 29.8 1 -2 22 25.1 23.2 -1 2 -22 -73.29 77.39 4 -3 -22 -80.99 49 4 3 -22 -2.1 90.99 3 -3 -22 46.9 49.1 3 3 -22 8.5 99.79 2 -3 -22 -85.59 35.4 2 3 -22 -39.3 89.09 -2 3 22 10.6 20.5 1 -3 -22 -4.5 41 -1 3 22 48.1 25.3 0 -3 22 13.4 21.3 0 -3 -22 -7.4 27.4 0 3 -22 20.9 73.39 0 3 22 6.8 20.1 -1 -3 -22 81.29 30.7 1 -3 22 32.1 26.6 -1 3 -22 -34.5 75.69 4 -4 -22 8.5 56.59 4 4 -22 2.3 153.58 3 -4 -22 -103.59 48.5 2 -4 -22 -57.09 45.5 -2 4 22 15.4 29.1 1 -4 -22 -57.29 32.6 1 4 -22 14.4 88.19 -1 4 22 69.19 28.1 0 -4 -22 35.2 35.9 0 4 -22 -87.99 71.69 0 4 22 32.3 23.2 1 -4 22 12.4 24.9 -1 -4 -22 25 27.3 1 4 22 48.7 34.7 -1 4 -22 -44.4 70.19 4 -5 -22 -21.8 66.59 4 5 -22 173.78 145.69 3 -5 -22 2.9 50.99 3 5 -22 123.39 126.39 2 -5 -22 -48.6 44 2 5 -22 240.18 114.69 -2 5 22 39.5 20.9 1 -5 -22 26.7 42 -1 5 22 46.7 24 1 5 -22 55.79 91.89 0 -5 -22 11.8 33 0 5 -22 73.39 89.09 0 5 22 7.3 24.2 4 -6 -22 -57.19 57.99 4 6 -22 -9.7 99.59 3 -6 -22 -36.1 51.89 3 6 -22 36.1 96.09 2 -6 -22 -102.29 44.2 -2 6 22 25.6 24.6 2 6 -22 -92.79 93.19 1 -6 -22 -11.1 41.5 -1 6 22 32.6 21.4 1 6 -22 -110.69 81.79 0 -6 -22 15.9 40.1 0 6 -22 18.4 97.39 0 6 22 13.4 23.3 3 -7 -22 -19.5 57.89 3 7 -22 18.4 104.39 2 7 -22 -73.29 101.49 1 -7 -22 18.4 50.59 1 7 -22 34.3 94.59 -1 7 22 64.29 28.7 3 0 -23 -51.59 38.9 2 0 -23 -66.29 29.5 1 0 -23 15.7 28.8 -1 0 23 14.2 24.2 0 0 -23 53.59 27.9 0 0 23 -28 17.2 3 -1 -23 -29.4 44.5 3 1 -23 -28.6 37.6 2 -1 -23 -89.49 37.1 -2 1 23 2.6 20.7 2 1 -23 -54.29 32.8 -1 -1 23 11.7 25 1 -1 -23 8.2 36.6 1 1 -23 -4.2 30.2 -1 1 23 12.7 25.9 0 -1 -23 39.1 29.9 0 1 23 28.5 27.9 3 2 -23 32.4 92.79 2 -2 -23 -30.6 39.1 -2 2 23 36.5 20.4 2 2 -23 19.7 91.39 1 -2 -23 -52.99 35.3 -1 2 23 43.2 24.8 1 2 -23 71.09 103.79 0 2 -23 52.99 99.99 3 -3 -23 -83.49 46 3 3 -23 7.9 98.09 2 -3 -23 -48.7 39.5 -2 3 23 28.6 24 2 3 -23 61.29 97.39 1 -3 -23 -66.09 35.6 -1 3 23 1 21.6 1 3 -23 -76.89 79.89 3 4 -23 31.7 108.59 2 -4 -23 41 49.8 2 4 -23 43.3 100.49 -2 4 23 91.29 28 1 -4 -23 10.3 40.1 -1 4 23 32.9 26.4 1 4 -23 134.49 97.19 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 Cl02 Zn01 Cl03 107.80(6) . . ? Cl02 Zn01 Cl04 116.74(7) . . ? Cl02 Zn01 Cl05 107.79(7) . . ? Cl04 Zn01 Cl03 107.73(7) . . ? Cl05 Zn01 Cl03 111.25(7) . . ? Cl05 Zn01 Cl04 105.55(7) . . ? H00H N008 H00J 109.5 . . ? H00H N008 H00M 109.5 . . ? H00J N008 H00M 109.5 . . ? C00D N008 H00H 109.5 . . ? C00D N008 H00J 109.5 . . ? C00D N008 H00M 109.5 . . ? H00A N009 H00B 109.5 . . ? H00A N009 H00C 109.5 . . ? H00B N009 H00C 109.5 . . ? C00E N009 H00A 109.5 . . ? C00E N009 H00B 109.5 . . ? C00E N009 H00C 109.5 . . ? C00D C00A C00J 121.7(4) . . ? C00H C00A C00D 117.5(5) . . ? C00H C00A C00J 120.7(5) . . ? H00U O00B H00V 104.5 . . ? C00E C00C C00F 123.2(4) . . ? C00E C00C C00I 116.8(5) . . ? C00I C00C C00F 120.0(5) . . ? C00A C00D N008 121.6(4) . . ? C00M C00D N008 116.9(5) . . ? C00M C00D C00A 121.5(5) . . ? C00C C00E N009 120.9(4) . . ? C00G C00E N009 117.6(4) . . ? C00G C00E C00C 121.5(5) . . ? O006 C00F C00C 119.9(4) . . ? O006 C00F C00O 120.3(5) . . ? C00C C00F C00O 119.8(5) . . ? C00E C00G H00G 119.8 . . ? C00E C00G C00L 120.4(5) . . ? C00L C00G H00G 119.8 . . ? C00A C00H H00N 119.6 . . ? C00N C00H C00A 120.8(5) . . ? C00N C00H H00N 119.6 . . ? C00C C00I H00I 119.1 . . ? C00K C00I C00C 121.8(5) . . ? C00K C00I H00I 119.1 . . ? O007 C00J C00A 118.9(5) . . ? O007 C00J C00Q 121.2(5) . . ? C00Q C00J C00A 119.8(5) . . ? C00I C00K H00K 120.0 . . ? C00L C00K C00I 120.0(5) . . ? C00L C00K H00K 120.0 . . ? C00G C00L H00L 120.3 . . ? C00K C00L C00G 119.5(5) . . ? C00K C00L H00L 120.3 . . ? C00D C00M H00O 120.4 . . ? C00D C00M C00P 119.2(5) . . ? C00P C00M H00O 120.4 . . ? C00H C00N H00P 119.7 . . ? C00P C00N C00H 120.6(6) . . ? C00P C00N H00P 119.7 . . ? C00F C00O H00D 109.5 . . ? C00F C00O H00E 109.5 . . ? C00F C00O H00F 109.5 . . ? H00D C00O H00E 109.5 . . ? H00D C00O H00F 109.5 . . ? H00E C00O H00F 109.5 . . ? C00M C00P H00Q 119.8 . . ? C00N C00P C00M 120.4(6) . . ? C00N C00P H00Q 119.8 . . ? C00J C00Q H00R 109.5 . . ? C00J C00Q H00S 109.5 . . ? C00J C00Q H00T 109.5 . . ? H00R C00Q H00S 109.5 . . ? H00R C00Q H00T 109.5 . . ? H00S C00Q H00T 109.5 . . ? 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 Zn01 Cl02 2.2445(16) . ? Zn01 Cl03 2.2827(17) . ? Zn01 Cl04 2.2813(17) . ? Zn01 Cl05 2.2649(17) . ? O006 C00F 1.219(6) . ? O007 C00J 1.222(6) . ? N008 H00H 0.8900 . ? N008 H00J 0.8900 . ? N008 H00M 0.8900 . ? N008 C00D 1.463(6) . ? N009 H00A 0.8900 . ? N009 H00B 0.8900 . ? N009 H00C 0.8900 . ? N009 C00E 1.471(6) . ? C00A C00D 1.400(7) . ? C00A C00H 1.395(7) . ? C00A C00J 1.489(7) . ? O00B H00U 0.8497 . ? O00B H00V 0.8504 . ? C00C C00E 1.399(6) . ? C00C C00F 1.490(7) . ? C00C C00I 1.403(7) . ? C00D C00M 1.374(7) . ? C00E C00G 1.374(7) . ? C00F C00O 1.495(7) . ? C00G H00G 0.9300 . ? C00G C00L 1.390(7) . ? C00H H00N 0.9300 . ? C00H C00N 1.377(8) . ? C00I H00I 0.9300 . ? C00I C00K 1.383(8) . ? C00J C00Q 1.478(7) . ? C00K H00K 0.9300 . ? C00K C00L 1.376(8) . ? C00L H00L 0.9300 . ? C00M H00O 0.9300 . ? C00M C00P 1.389(8) . ? C00N H00P 0.9300 . ? C00N C00P 1.358(9) . ? C00O H00D 0.9600 . ? C00O H00E 0.9600 . ? C00O H00F 0.9600 . ? C00P H00Q 0.9300 . ? C00Q H00R 0.9600 . ? C00Q H00S 0.9600 . ? C00Q H00T 0.9600 . ? 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 N008 C00D C00M C00P 178.9(5) . . . . ? N009 C00E C00G C00L 177.6(5) . . . . ? C00A C00D C00M C00P 1.6(8) . . . . ? C00A C00H C00N C00P 1.8(9) . . . . ? C00C C00E C00G C00L -1.2(8) . . . . ? C00C C00I C00K C00L -1.5(8) . . . . ? C00D C00A C00H C00N -1.1(7) . . . . ? C00D C00A C00J O007 22.7(7) . . . . ? C00D C00A C00J C00Q -158.3(5) . . . . ? C00D C00M C00P C00N -1.0(10) . . . . ? C00E C00C C00F O006 0.3(7) . . . . ? C00E C00C C00F C00O 179.9(5) . . . . ? C00E C00C C00I C00K -0.4(7) . . . . ? C00E C00G C00L C00K -0.7(8) . . . . ? C00F C00C C00E N009 3.5(7) . . . . ? C00F C00C C00E C00G -177.7(5) . . . . ? C00F C00C C00I C00K 179.1(5) . . . . ? C00H C00A C00D N008 -177.7(5) . . . . ? C00H C00A C00D C00M -0.6(7) . . . . ? C00H C00A C00J O007 -154.2(5) . . . . ? C00H C00A C00J C00Q 24.8(8) . . . . ? C00H C00N C00P C00M -0.7(10) . . . . ? C00I C00C C00E N009 -177.0(4) . . . . ? C00I C00C C00E C00G 1.8(7) . . . . ? C00I C00C C00F O006 -179.2(5) . . . . ? C00I C00C C00F C00O 0.4(7) . . . . ? C00I C00K C00L C00G 2.1(8) . . . . ? C00J C00A C00D N008 5.2(7) . . . . ? C00J C00A C00D C00M -177.6(5) . . . . ? C00J C00A C00H C00N 175.9(5) . . . . ?