#------------------------------------------------------------------------------ #$Date: 2019-10-28 01:55:41 +0200 (Mon, 28 Oct 2019) $ #$Revision: 219554 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127283.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_4127283 loop_ _publ_author_name 'Tan, Chunxia' 'Yang, Kuiwei' 'Dong, Jinqiao' 'Liu, Yuhao' 'Liu, Yan' 'Jiang, Jianwen' 'Cui, Yong' _publ_section_title ; Boosting Enantioselectivity of Chiral Organocatalysts with Ultrathin Two-Dimensional Metal-Organic Framework Nanosheets. ; _journal_name_full 'Journal of the American Chemical Society' _journal_paper_doi 10.1021/jacs.9b07633 _journal_year 2019 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C76 H76 O25 S4 Zn4, C2 H3 N, C3 H7 N O' _chemical_formula_sum 'C81 H86 N2 O26 S4 Zn4' _chemical_formula_weight 1893.23 _chemical_name_systematic T3145 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-06-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 112.7680(10) _cell_angle_beta 103.6510(10) _cell_angle_gamma 91.1570(10) _cell_formula_units_Z 1 _cell_length_a 13.9028(3) _cell_length_b 14.2795(3) _cell_length_c 16.7217(4) _cell_measurement_reflns_used 9959 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 21.85 _cell_measurement_theta_min 2.26 _cell_volume 2951.40(12) _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)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.942 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_Laue_measured_fraction_full 0.942 _diffrn_reflns_Laue_measured_fraction_max 0.942 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 32839 _diffrn_reflns_point_group_measured_fraction_full 0.936 _diffrn_reflns_point_group_measured_fraction_max 0.936 _diffrn_reflns_theta_full 61.695 _diffrn_reflns_theta_max 61.695 _diffrn_reflns_theta_min 4.544 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.054 _exptl_absorpt_correction_type none _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.065 _exptl_crystal_description block _exptl_crystal_F_000 978 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _platon_squeeze_details ; TITL T3145-a_0m_a.res in P1 CELL 13.9028 14.2795 16.7217 112.77 103.65 91.16 SPGR P1 # Solvent Accessible Volume = 1165 # Electrons Found in S.A.V. = 241 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.152 0.728 0.184 ! 6.37 eA-3 C102 0.015 0.387 0.904 ! 4.30 eA-3 C103 0.156 0.535 0.027 ! 3.49 eA-3 C104 0.029 0.276 0.064 ! 3.35 eA-3 C105 0.982 0.612 0.466 ! 3.21 eA-3 C106 0.957 0.579 0.522 ! 3.14 eA-3 C107 0.015 0.328 0.239 ! 3.12 eA-3 C108 0.302 0.733 0.611 ! 2.65 eA-3 C109 0.608 0.582 0.510 ! 2.58 eA-3 C110 0.140 0.139 0.940 ! 2.52 eA-3 C111 0.046 0.595 0.575 ! 2.45 eA-3 C112 0.948 0.506 0.325 ! 2.41 eA-3 C113 0.392 0.899 0.455 ! 2.40 eA-3 C114 0.873 0.556 0.539 ! 2.39 eA-3 C115 0.173 0.245 0.029 ! 2.36 eA-3 C116 0.336 0.781 0.314 ! 2.30 eA-3 C117 0.997 0.548 0.397 ! 2.29 eA-3 C118 0.784 0.553 0.473 ! 2.25 eA-3 C119 0.095 0.378 0.970 ! 2.23 eA-3 C120 0.094 0.454 0.970 ! 2.22 eA-3 C121 0.893 0.616 0.479 ! 2.12 eA-3 C122 0.256 0.273 0.487 ! 2.10 eA-3 C123 0.621 0.518 0.581 ! 2.07 eA-3 C124 0.108 0.306 0.058 ! 2.03 eA-3 C125 0.280 0.512 0.717 ! 2.03 eA-3 C126 0.582 0.511 0.534 ! 1.99 eA-3 C127 0.206 0.373 0.343 ! 1.99 eA-3 C128 0.360 0.654 0.828 ! 1.98 eA-3 C129 0.286 0.200 0.455 ! 1.89 eA-3 C130 0.344 0.030 0.458 ! 1.78 eA-3 C131 0.286 0.150 0.580 ! 1.74 eA-3 C132 0.448 0.846 0.486 ! 1.71 eA-3 C133 0.415 0.346 0.643 ! 1.66 eA-3 C134 0.533 0.511 0.454 ! 1.64 eA-3 C135 0.184 0.465 0.655 ! 1.63 eA-3 C136 0.341 0.842 0.596 ! 1.60 eA-3 C137 0.303 0.133 0.503 ! 1.60 eA-3 C138 0.107 0.266 0.968 ! 1.57 eA-3 C139 0.349 0.871 0.373 ! 1.56 eA-3 C140 0.281 0.270 0.063 ! 1.54 eA-3 C141 0.309 0.203 0.563 ! 1.51 eA-3 C142 0.393 0.848 0.565 ! 1.50 eA-3 C143 0.339 0.292 0.596 ! 1.46 eA-3 C144 0.377 0.456 0.705 ! 1.44 eA-3 C145 0.296 0.809 0.661 ! 1.44 eA-3 C146 0.375 0.546 0.253 ! 1.44 eA-3 C147 0.341 0.950 0.390 ! 1.43 eA-3 C148 0.320 0.323 0.629 ! 1.42 eA-3 C149 0.236 0.377 0.610 ! 1.39 eA-3 C150 0.247 0.549 0.652 ! 1.38 eA-3 C151 0.287 0.588 0.785 ! 1.34 eA-3 C152 0.066 0.680 0.546 ! 1.34 eA-3 C153 0.576 0.623 0.624 ! 1.32 eA-3 C154 0.597 0.441 0.568 ! 1.29 eA-3 C155 0.454 0.544 0.150 ! 1.27 eA-3 C156 0.407 0.925 0.533 ! 1.24 eA-3 C157 0.402 0.528 0.207 ! 1.21 eA-3 C158 0.504 0.726 0.572 ! 1.18 eA-3 C159 0.386 0.291 0.280 ! 1.16 eA-3 C160 0.056 0.314 0.923 ! 1.16 eA-3 C161 0.384 0.025 0.497 ! 1.14 eA-3 C162 0.171 0.560 0.280 ! 1.14 eA-3 C163 0.276 0.346 0.392 ! 1.12 eA-3 C164 0.307 0.492 0.345 ! 1.07 eA-3 C165 0.586 0.644 0.574 ! 1.06 eA-3 C166 0.470 0.798 0.544 ! 1.06 eA-3 C167 0.274 0.640 0.224 ! 1.05 eA-3 C168 0.280 0.683 0.518 ! 1.05 eA-3 C169 0.499 0.436 0.455 ! 1.04 eA-3 C170 0.287 0.648 0.283 ! 1.03 eA-3 C171 0.361 0.688 0.655 ! 1.02 eA-3 C172 0.325 0.311 0.508 ! 1.01 eA-3 C173 0.390 0.812 0.390 ! 1.01 eA-3 C174 0.194 0.531 0.097 ! 1.00 eA-3 C175 0.361 0.359 0.076 ! 0.99 eA-3 C176 0.298 0.592 0.476 ! 0.99 eA-3 C177 0.458 0.441 0.377 ! 0.96 eA-3 C178 0.313 0.415 0.659 ! 0.93 eA-3 C179 0.300 0.894 0.309 ! 0.90 eA-3 C180 0.070 0.579 0.387 ! 0.90 eA-3 C181 0.065 0.238 0.017 ! 0.87 eA-3 C182 0.524 0.682 0.635 ! 0.85 eA-3 C183 0.346 0.748 0.691 ! 0.85 eA-3 C184 0.363 0.846 0.493 ! 0.84 eA-3 C185 0.261 0.557 0.498 ! 0.83 eA-3 C186 0.267 0.474 0.644 ! 0.82 eA-3 Q187 0.028 0.081 0.893 ! 0.81 eA-3 C188 0.248 0.800 0.574 ! 0.79 eA-3 Q189 0.067 0.233 0.902 ! 0.76 eA-3 C190 0.152 0.599 0.587 ! 0.75 eA-3 C191 0.123 0.471 0.278 ! 0.75 eA-3 C192 0.340 0.639 0.708 ! 0.73 eA-3 C193 0.328 0.353 0.199 ! 0.71 eA-3 Q194 0.070 0.109 0.931 ! 0.71 eA-3 C195 0.285 0.273 0.165 ! 0.70 eA-3 C196 0.317 0.568 0.318 ! 0.70 eA-3 C197 0.286 0.486 0.502 ! 0.69 eA-3 C198 0.533 0.598 0.448 ! 0.68 eA-3 Q199 0.205 0.061 0.593 ! 0.67 eA-3 ; _refine_diff_density_max 0.398 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Flack x determined using 7560 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.032(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1056 _refine_ls_number_reflns 17236 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0243 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0608 _reflns_Friedel_coverage 0.988 _reflns_Friedel_fraction_full 0.930 _reflns_Friedel_fraction_max 0.930 _reflns_number_gt 16173 _reflns_number_total 17236 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL T3145-a_0m_a.res in P1 t3145-a_0m_sq.res created by SHELXL-2016/4 at 17:07:45 on 17-Jun-2018 REM REM {'C00Y': 'AtomInfo(hybridisation=3)', REM 'C018': 'AtomInfo(hybridisation=3)', REM 'C019': 'AtomInfo(hybridisation=3)', REM 'C012': 'AtomInfo(hybridisation=3)', REM 'C013': 'AtomInfo(hybridisation=3)', REM 'C010': 'AtomInfo(hybridisation=3)', REM 'C011': 'AtomInfo(hybridisation=3)', REM 'C016': 'AtomInfo(hybridisation=3)', REM 'C017': 'AtomInfo(hybridisation=3)', REM 'C014': 'AtomInfo(hybridisation=3)', REM 'C015': 'AtomInfo(hybridisation=3)', REM 'C01J': 'AtomInfo(hybridisation=3)', REM 'C01K': 'AtomInfo(hybridisation=3)', REM 'C01H': 'AtomInfo(hybridisation=3)', REM 'C01I': 'AtomInfo(hybridisation=3)', REM 'C01N': 'AtomInfo(hybridisation=3)', REM 'C01O': 'AtomInfo(hybridisation=3)', REM 'C01L': 'AtomInfo(hybridisation=3)', REM 'C01M': 'AtomInfo(hybridisation=3)', REM 'C01B': 'AtomInfo(hybridisation=3)', REM 'C01C': 'AtomInfo(hybridisation=3)', REM 'C01A': 'AtomInfo(hybridisation=3)', REM 'C01F': 'AtomInfo(hybridisation=3)', REM 'C01G': 'AtomInfo(hybridisation=3)', REM 'C01D': 'AtomInfo(hybridisation=3)', REM 'C01E': 'AtomInfo(hybridisation=3)', REM 'C01Z': 'AtomInfo(hybridisation=3)', REM 'C01X': 'AtomInfo(hybridisation=3)', REM 'C01Y': 'AtomInfo(hybridisation=3)', REM 'C01R': 'AtomInfo(hybridisation=3)', REM 'C01S': 'AtomInfo(hybridisation=3)', REM 'C01P': 'AtomInfo(hybridisation=3)', REM 'C01Q': 'AtomInfo(hybridisation=3)', REM 'C01V': 'AtomInfo(hybridisation=3)', REM 'C01W': 'AtomInfo(hybridisation=3)', REM 'C01T': 'AtomInfo(hybridisation=3)', REM 'C01U': 'AtomInfo(hybridisation=3)', REM 'O02B': 'AtomInfo(hybridisation=3)', REM 'O009': 'AtomInfo(hybridisation=3)', REM 'O00Q': 'AtomInfo(hybridisation=3)', REM 'O00P': 'AtomInfo(hybridisation=3)', REM 'O00S': 'AtomInfo(hybridisation=3)', REM 'O00R': 'AtomInfo(hybridisation=3)', REM 'O00U': 'AtomInfo(hybridisation=3)', REM 'O00T': 'AtomInfo(hybridisation=3)', REM 'O00W': 'AtomInfo(hybridisation=3)', REM 'O00V': 'AtomInfo(hybridisation=3)', REM 'O00X': 'AtomInfo(hybridisation=3)', REM 'O00Z': 'AtomInfo(hybridisation=3)', REM 'O00A': 'AtomInfo(hybridisation=3)', REM 'O00C': 'AtomInfo(hybridisation=3)', REM 'O00B': 'AtomInfo(hybridisation=3)', REM 'O00E': 'AtomInfo(hybridisation=3)', REM 'O00D': 'AtomInfo(hybridisation=3)', REM 'O00G': 'AtomInfo(hybridisation=3)', REM 'O00F': 'AtomInfo(hybridisation=3)', REM 'O00I': 'AtomInfo(hybridisation=3)', REM 'O00H': 'AtomInfo(hybridisation=3)', REM 'O00K': 'AtomInfo(hybridisation=3)', REM 'O00J': 'AtomInfo(hybridisation=3)', REM 'O00M': 'AtomInfo(hybridisation=3)', REM 'O00L': 'AtomInfo(hybridisation=3)', REM 'O00O': 'AtomInfo(hybridisation=3)', REM 'O00N': 'AtomInfo(hybridisation=3)', 'S005': 'AtomInfo()', REM 'S007': 'AtomInfo()', 'S006': 'AtomInfo()', 'S008': 'AtomInfo()', REM 'ZN04': 'AtomInfo()', 'ZN01': 'AtomInfo()', 'ZN02': 'AtomInfo()', REM 'ZN03': 'AtomInfo()', 'C02O': 'AtomInfo(hybridisation=3)', REM 'C02N': 'AtomInfo(hybridisation=3)', REM 'C02M': 'AtomInfo(hybridisation=3)', REM 'C02L': 'AtomInfo(hybridisation=3)', REM 'C02K': 'AtomInfo(hybridisation=3)', REM 'C02J': 'AtomInfo(hybridisation=3)', REM 'C02I': 'AtomInfo(hybridisation=3)', REM 'C02H': 'AtomInfo(hybridisation=3)', REM 'C02G': 'AtomInfo(hybridisation=3)', REM 'C02F': 'AtomInfo(hybridisation=3)', REM 'C02E': 'AtomInfo(hybridisation=3)', REM 'C02D': 'AtomInfo(hybridisation=3)', REM 'C02C': 'AtomInfo(hybridisation=3)', REM 'C02A': 'AtomInfo(hybridisation=3)', REM 'C02Z': 'AtomInfo(hybridisation=3)', REM 'C02Y': 'AtomInfo(hybridisation=3)', REM 'C02X': 'AtomInfo(hybridisation=3)', REM 'C02W': 'AtomInfo(hybridisation=3)', REM 'C02V': 'AtomInfo(hybridisation=3)', REM 'C02U': 'AtomInfo(hybridisation=3)', REM 'C02T': 'AtomInfo(hybridisation=3)', REM 'C02S': 'AtomInfo(hybridisation=3)', REM 'C02R': 'AtomInfo(hybridisation=3)', REM 'C02Q': 'AtomInfo(hybridisation=3)', REM 'C02P': 'AtomInfo(hybridisation=3)', REM 'C038': 'AtomInfo(hybridisation=3)', REM 'C039': 'AtomInfo(hybridisation=3)', REM 'C035': 'AtomInfo(hybridisation=3)', REM 'C036': 'AtomInfo(hybridisation=3)', REM 'C030': 'AtomInfo(hybridisation=3)', REM 'C031': 'AtomInfo(hybridisation=3)', REM 'C032': 'AtomInfo(hybridisation=3)', REM 'C033': 'AtomInfo(hybridisation=3)', REM 'C03A': 'AtomInfo(hybridisation=3)', REM 'C03B': 'AtomInfo(hybridisation=3)', REM 'O034': 'AtomInfo(hybridisation=3)', REM 'O037': 'AtomInfo(hybridisation=3)', REM 'C029': 'AtomInfo(hybridisation=3)', REM 'C028': 'AtomInfo(hybridisation=3)', REM 'C027': 'AtomInfo(hybridisation=3)', REM 'C026': 'AtomInfo(hybridisation=3)', REM 'C025': 'AtomInfo(hybridisation=3)', REM 'C024': 'AtomInfo(hybridisation=3)', REM 'C023': 'AtomInfo(hybridisation=3)', REM 'C022': 'AtomInfo(hybridisation=3)', REM 'C021': 'AtomInfo(hybridisation=3)', REM 'C020': 'AtomInfo(hybridisation=3)'} REM CELL 1.54178 13.9028 14.2795 16.7217 112.768 103.651 91.157 ZERR 1 0.0003 0.0003 0.0004 0.001 0.001 0.001 LATT -1 SFAC C H N O S Zn DISP C 0.003 0.001 9.716 DISP H -0 0 0.621 DISP O 0.009 0.005 26.173 DISP S 0.108 0.105 415.928 DISP Zn 0.342 1.261 4649.739 UNIT 81 86 2 26 4 4 L.S. 5 0 277 PLAN -20 0 0 TEMP 0 BOND $H ABIN fmap 2 acta OMIT 1 -5 2 OMIT -3 1 0 OMIT 3 -1 0 OMIT 0 2 -1 OMIT 1 -1 0 OMIT 2 2 -4 REM REM REM WGHT 0.028900 FVAR 0.56421 ZN4 6 0.726060 0.139904 0.579050 11.00000 0.02144 0.01746 = 0.01643 0.00644 0.00721 -0.00286 ZN3 6 0.937979 0.205433 0.596513 11.00000 0.02144 0.01702 = 0.02154 0.00648 0.00895 -0.00062 S005 5 0.671738 -0.247650 0.375842 11.00000 0.01849 0.01649 = 0.02024 0.00751 0.00449 -0.00312 S006 5 0.570631 0.143929 0.413718 11.00000 0.02456 0.02081 = 0.01993 0.00799 0.00660 0.00353 S007 5 1.068812 -0.117923 0.415635 11.00000 0.01943 0.01932 = 0.02994 0.00607 0.00831 -0.00139 S008 5 0.965217 0.269660 0.444039 11.00000 0.03454 0.02035 = 0.02960 0.01104 0.01757 -0.00046 O3 4 0.872115 -0.108202 0.476393 11.00000 0.01933 0.01686 = 0.02140 0.00159 0.00593 -0.00461 O14 4 0.737392 0.284643 0.672925 11.00000 0.02923 0.01908 = 0.02939 0.00681 0.01373 -0.00400 O4 4 0.987777 0.087278 0.505044 11.00000 0.02585 0.01930 = 0.02272 0.00960 0.01147 0.00000 O15 4 0.894523 0.329755 0.679676 11.00000 0.02171 0.02017 = 0.02895 0.00421 0.01042 -0.00266 O10 4 0.691094 -0.214512 0.472509 11.00000 0.02155 0.01995 = 0.02186 0.01017 0.00430 -0.00398 O9 4 1.142464 -0.173239 0.377469 11.00000 0.02653 0.02994 = 0.03629 0.00715 0.01203 0.00142 O7 4 1.006477 0.338318 0.413411 11.00000 0.04765 0.02939 = 0.04597 0.01814 0.02931 0.00159 O13 4 0.476767 0.166803 0.371594 11.00000 0.02697 0.03057 = 0.02898 0.01222 0.00158 0.00787 O8 4 1.087049 -0.083053 0.512514 11.00000 0.02138 0.02504 = 0.02693 0.00666 0.00628 0.00137 O19 4 1.008782 0.923144 0.662060 11.00000 0.02428 0.02789 = 0.03722 0.01937 -0.00222 -0.00504 O11 4 0.610793 -0.344245 0.321862 11.00000 0.02442 0.01680 = 0.02535 0.00358 0.00310 -0.00409 O16 4 0.957705 0.517020 0.734592 11.00000 0.02454 0.01848 = 0.03654 0.00478 0.01460 -0.00034 AFIX 147 H16 2 0.959857 0.455089 0.712949 11.00000 -1.50000 AFIX 0 O6 4 0.988346 0.300264 0.540600 11.00000 0.03239 0.02206 = 0.03005 0.01042 0.01514 -0.00532 O12 4 0.592157 0.171607 0.509830 11.00000 0.02934 0.02561 = 0.01976 0.00701 0.01029 0.00433 O17 4 0.808923 0.743661 0.709508 11.00000 0.02258 0.03430 = 0.02760 0.01974 -0.00218 -0.00360 AFIX 147 H17 2 0.797106 0.778142 0.679701 11.00000 -1.50000 AFIX 0 O18 4 0.851300 0.859988 0.635471 11.00000 0.02084 0.03123 = 0.03037 0.01882 0.00472 0.00033 O2 4 0.680890 -0.010857 0.482613 11.00000 0.02198 0.01497 = 0.01244 0.00071 0.00104 -0.00305 O5 4 0.799025 0.176353 0.496638 11.00000 0.02699 0.02620 = 0.02434 0.01717 0.01236 0.00257 N034 3 0.734031 0.002434 0.116438 11.00000 0.14501 0.09733 = 0.09035 0.05245 0.00970 0.04098 C59 1 0.811344 0.350007 0.698675 11.00000 0.03234 0.01661 = 0.01871 0.00746 0.00999 -0.00241 C26 1 0.700801 0.271567 0.285380 11.00000 0.04604 0.02396 = 0.02489 0.01450 0.00671 -0.00113 C6 1 0.953671 -0.195630 0.361791 11.00000 0.02433 0.02018 = 0.02933 0.01009 0.00650 -0.00059 C3 1 0.780299 -0.324932 0.258124 11.00000 0.01960 0.02232 = 0.01824 0.00514 0.00065 -0.00316 AFIX 43 H3 2 0.721660 -0.369135 0.225107 11.00000 -1.20000 AFIX 0 C77 1 0.938446 0.716950 0.814770 11.00000 0.02429 0.01592 = 0.01641 0.00599 0.00433 -0.00344 C12 1 1.055761 -0.013342 0.384231 11.00000 0.02541 0.02127 = 0.03373 0.00854 0.01091 -0.00422 C24 1 0.666041 0.203152 0.389218 11.00000 0.04018 0.01578 = 0.01768 0.00806 0.00820 0.00311 C72 1 1.072689 0.847977 0.795216 11.00000 0.02818 0.03070 = 0.02873 0.01364 0.00064 -0.01226 AFIX 43 H72 2 1.117790 0.892229 0.789240 11.00000 -1.20000 AFIX 0 C36 1 0.514895 -0.132227 0.210511 11.00000 0.01535 0.02713 = 0.02220 0.01017 0.00409 0.00038 C22 1 0.834947 0.252768 0.400293 11.00000 0.04049 0.01736 = 0.02289 0.00633 0.01199 0.00416 C64 1 0.784782 0.662377 0.850347 11.00000 0.03010 0.01865 = 0.02027 0.00561 0.00690 0.00164 C31 1 0.521004 -0.028587 0.266692 11.00000 0.02020 0.02765 = 0.01908 0.01306 0.00706 0.00671 AFIX 43 H31 2 0.488592 0.015270 0.243365 11.00000 -1.20000 AFIX 0 C1 1 0.870192 -0.181067 0.399608 11.00000 0.02340 0.01312 = 0.01875 0.00665 0.00646 -0.00091 C2 1 0.785517 -0.252606 0.344543 11.00000 0.02042 0.01613 = 0.02740 0.01201 0.00732 0.00157 C21 1 0.801577 0.282688 0.329279 11.00000 0.04875 0.02103 = 0.02627 0.01314 0.01370 -0.00048 AFIX 43 H21 2 0.848228 0.311038 0.310605 11.00000 -1.20000 AFIX 0 C23 1 0.767480 0.208632 0.432038 11.00000 0.02893 0.01517 = 0.01509 0.00381 0.01220 0.00025 C66 1 0.865730 0.638014 0.813579 11.00000 0.02135 0.01518 = 0.01719 0.00639 0.00266 -0.00257 C5 1 0.947294 -0.268619 0.275585 11.00000 0.02676 0.02552 = 0.02079 0.00937 0.01216 0.00081 AFIX 43 H5 2 1.003661 -0.274928 0.253930 11.00000 -1.20000 AFIX 0 C62 1 0.713407 0.585963 0.838647 11.00000 0.03007 0.02528 = 0.01929 0.00649 0.01274 0.00375 C33 1 0.626963 -0.049278 0.399504 11.00000 0.01408 0.02186 = 0.01097 0.00376 0.00538 -0.00464 C34 1 0.613304 -0.154846 0.342583 11.00000 0.01916 0.02145 = 0.01966 0.01123 0.00781 -0.00069 C25 1 0.634333 0.232348 0.317942 11.00000 0.04456 0.01694 = 0.02220 0.00391 0.01108 0.00404 AFIX 43 H25 2 0.566339 0.225314 0.291300 11.00000 -1.20000 AFIX 0 C75 1 1.037296 0.735888 0.863996 11.00000 0.02404 0.02547 = 0.02544 0.01137 0.00024 -0.00263 C73 1 1.105588 0.804124 0.854475 11.00000 0.03215 0.04305 = 0.03410 0.02154 -0.00548 -0.01391 C39 1 0.364278 -0.242127 0.095835 11.00000 0.03055 0.03010 = 0.02453 0.01180 -0.00214 -0.00079 AFIX 137 H39A 2 0.380675 -0.297886 0.112998 11.00000 -1.50000 H39B 2 0.328854 -0.268657 0.033327 11.00000 -1.50000 H39C 2 0.323127 -0.201624 0.131305 11.00000 -1.50000 AFIX 0 C40 1 0.527118 -0.241088 0.056337 11.00000 0.03320 0.03937 = 0.02491 0.00891 0.00825 0.00679 AFIX 137 H40A 2 0.586929 -0.199335 0.065278 11.00000 -1.50000 H40B 2 0.491859 -0.269719 -0.006261 11.00000 -1.50000 H40C 2 0.544135 -0.295349 0.075438 11.00000 -1.50000 AFIX 0 C16 1 1.068788 0.044408 0.267314 11.00000 0.06537 0.03952 = 0.05295 0.02174 0.04457 0.01220 C65 1 0.774223 0.773605 0.900680 11.00000 0.03419 0.02068 = 0.03559 0.00527 0.01410 0.00693 AFIX 137 H65A 2 0.839206 0.812224 0.929697 11.00000 -1.50000 H65B 2 0.739132 0.779430 0.945102 11.00000 -1.50000 H65C 2 0.737628 0.799790 0.859200 11.00000 -1.50000 AFIX 0 C78 1 0.791574 -0.049414 0.249290 11.00000 0.03927 0.04205 = 0.04403 0.01512 0.01254 -0.00438 AFIX 137 H78A 2 0.798621 -0.121061 0.227917 11.00000 -1.50000 H78B 2 0.743141 -0.035248 0.283605 11.00000 -1.50000 H78C 2 0.854614 -0.010343 0.286633 11.00000 -1.50000 AFIX 0 C27 1 0.663064 0.302855 0.205985 11.00000 0.06230 0.04035 = 0.03041 0.02216 0.01142 -0.00142 C38 1 0.436045 -0.091757 0.078506 11.00000 0.03062 0.03420 = 0.02400 0.01372 0.00348 -0.00948 AFIX 137 H38A 2 0.390160 -0.052139 0.108297 11.00000 -1.50000 H38B 2 0.406298 -0.121964 0.014781 11.00000 -1.50000 H38C 2 0.496086 -0.048125 0.091390 11.00000 -1.50000 AFIX 0 C7 1 0.855823 -0.408818 0.124009 11.00000 0.03891 0.03326 = 0.02436 0.00101 0.01204 -0.01130 C10 1 0.883791 -0.347929 0.072419 11.00000 0.06641 0.07125 = 0.02388 0.01259 0.00532 -0.03458 AFIX 137 H10A 2 0.878677 -0.393791 0.011404 11.00000 -1.50000 H10B 2 0.950980 -0.314670 0.100744 11.00000 -1.50000 H10C 2 0.839132 -0.297409 0.072982 11.00000 -1.50000 AFIX 0 C8 1 0.750569 -0.466438 0.073436 11.00000 0.04419 0.04595 = 0.02817 0.00211 0.01055 -0.01182 AFIX 137 H8A 2 0.702837 -0.418220 0.078357 11.00000 -1.50000 H8B 2 0.735422 -0.512643 0.099163 11.00000 -1.50000 H8C 2 0.747705 -0.504441 0.011198 11.00000 -1.50000 AFIX 0 C79 1 0.759273 -0.021953 0.174283 11.00000 0.05929 0.04640 = 0.05554 0.02672 0.01614 0.01121 C63 1 0.622534 0.607676 0.876372 11.00000 0.03985 0.03591 = 0.05414 0.01861 0.03002 0.01341 AFIX 137 H63A 2 0.644145 0.646316 0.940261 11.00000 -1.50000 H63B 2 0.584779 0.544154 0.863576 11.00000 -1.50000 H63C 2 0.581537 0.646211 0.849001 11.00000 -1.50000 AFIX 0 C74 1 1.213036 0.825285 0.907241 11.00000 0.03356 0.08231 = 0.06668 0.05618 -0.01819 -0.02262 AFIX 137 H74A 2 1.251660 0.857137 0.881895 11.00000 -1.50000 H74B 2 1.237431 0.762114 0.904909 11.00000 -1.50000 H74C 2 1.218715 0.870133 0.968654 11.00000 -1.50000 AFIX 0 C9 1 0.930981 -0.486391 0.128268 11.00000 0.05669 0.04401 = 0.03999 0.00048 0.02865 0.00801 AFIX 137 H9A 2 0.921595 -0.539791 0.069411 11.00000 -1.50000 H9B 2 0.920181 -0.515522 0.168899 11.00000 -1.50000 H9C 2 0.997774 -0.451964 0.149135 11.00000 -1.50000 AFIX 0 C11 1 1.081037 -0.027790 0.305375 11.00000 0.03748 0.03389 = 0.04165 0.01243 0.02854 0.00683 AFIX 43 H11 2 1.107037 -0.087474 0.276697 11.00000 -1.20000 AFIX 0 C76 1 1.074407 0.683865 0.926782 11.00000 0.03110 0.03698 = 0.03012 0.01696 -0.00406 -0.01250 AFIX 137 H76A 2 1.018541 0.654707 0.937641 11.00000 -1.50000 H76B 2 1.115865 0.733153 0.982693 11.00000 -1.50000 H76C 2 1.112390 0.630687 0.899898 11.00000 -1.50000 AFIX 0 C32 1 0.575396 0.010700 0.358076 11.00000 0.01557 0.02461 = 0.01795 0.00880 0.00634 -0.00153 C60 1 0.805000 0.457749 0.755497 11.00000 0.02617 0.02138 = 0.01728 0.00973 0.00618 0.00184 C70 1 0.973611 0.829069 0.742914 11.00000 0.02806 0.01792 = 0.01846 0.00476 0.00164 -0.00375 C69 1 0.905340 0.764918 0.755446 11.00000 0.02056 0.01576 = 0.02027 0.00447 0.00482 -0.00261 C67 1 0.876318 0.536458 0.767780 11.00000 0.01639 0.02472 = 0.02214 0.01389 0.00144 0.00198 C13 1 1.015623 0.076571 0.432444 11.00000 0.01709 0.02254 = 0.02334 0.00545 0.01404 -0.00202 C71 1 0.943406 0.873961 0.676014 11.00000 0.02394 0.02110 = 0.02355 0.01192 0.00080 0.00037 C35 1 0.559398 -0.193813 0.251997 11.00000 0.01509 0.01716 = 0.01935 0.00406 0.00371 -0.00139 AFIX 43 H35 2 0.553126 -0.263930 0.218165 11.00000 -1.20000 AFIX 0 C61 1 0.723948 0.483871 0.790211 11.00000 0.02122 0.02485 = 0.01735 0.00542 0.00688 -0.00409 AFIX 43 H61 2 0.675312 0.432465 0.781189 11.00000 -1.20000 AFIX 0 C14 1 1.008285 0.149454 0.394850 11.00000 0.03072 0.02413 = 0.03310 0.00969 0.02254 0.00321 C37 1 0.460587 -0.175251 0.111642 11.00000 0.02739 0.02257 = 0.01758 0.00454 0.00293 -0.00795 C15 1 1.032903 0.133006 0.315024 11.00000 0.04855 0.03648 = 0.04689 0.02776 0.03419 0.01441 AFIX 43 H15 2 1.024958 0.183566 0.292712 11.00000 -1.20000 AFIX 0 C4 1 0.859039 -0.332741 0.220475 11.00000 0.02819 0.02401 = 0.02026 0.00516 0.00605 -0.00503 C17 1 1.091508 0.023522 0.176379 11.00000 0.11470 0.05195 = 0.06873 0.02874 0.08079 0.02567 C18 1 1.200192 0.000333 0.185217 11.00000 0.10395 0.16442 = 0.08450 0.05453 0.07482 0.03878 AFIX 137 H18A 2 1.242991 0.053711 0.237628 11.00000 -1.50000 H18B 2 1.219600 -0.003265 0.132781 11.00000 -1.50000 H18C 2 1.205798 -0.063917 0.190755 11.00000 -1.50000 AFIX 0 C20 1 1.023023 -0.066614 0.103737 11.00000 0.11365 0.13124 = 0.05191 0.02636 0.04182 0.00500 AFIX 137 H20A 2 1.039335 -0.127604 0.112441 11.00000 -1.50000 H20B 2 1.030408 -0.072880 0.046294 11.00000 -1.50000 H20C 2 0.955332 -0.057263 0.105811 11.00000 -1.50000 AFIX 0 C29 1 0.741822 0.295416 0.156108 11.00000 0.14993 0.18838 = 0.08242 0.10854 0.06876 0.10433 AFIX 137 H29A 2 0.793679 0.351798 0.190634 11.00000 -1.50000 H29B 2 0.712397 0.297493 0.098883 11.00000 -1.50000 H29C 2 0.769541 0.232219 0.147049 11.00000 -1.50000 AFIX 0 C28 1 0.647463 0.411880 0.240222 11.00000 0.23554 0.09443 = 0.06980 0.05987 0.07097 0.10276 AFIX 137 H28A 2 0.595344 0.421500 0.270405 11.00000 -1.50000 H28B 2 0.628840 0.432309 0.190874 11.00000 -1.50000 H28C 2 0.708062 0.452704 0.281645 11.00000 -1.50000 AFIX 0 C19 1 1.080552 0.110499 0.151267 11.00000 0.34144 0.14620 = 0.13619 0.10469 0.19309 0.12442 AFIX 137 H19A 2 1.015275 0.130807 0.152163 11.00000 -1.50000 H19B 2 1.089089 0.091454 0.091897 11.00000 -1.50000 H19C 2 1.130072 0.166540 0.193197 11.00000 -1.50000 AFIX 0 ZN2 6 0.985725 -0.002141 0.579942 11.00000 0.01934 0.01764 = 0.02106 0.00725 0.00287 -0.00431 O1 4 0.864336 0.081344 0.616182 11.00000 0.01924 0.01509 = 0.01921 0.00244 0.00493 -0.00698 O20 4 0.653536 0.107743 0.657798 11.00000 0.03394 0.02175 = 0.02858 0.01099 0.01883 -0.00245 O22 4 0.531295 0.200331 0.741224 11.00000 0.03912 0.02192 = 0.03002 0.01247 0.02173 0.00365 AFIX 147 H22 2 0.569238 0.191034 0.708780 11.00000 -1.50000 AFIX 0 O21 4 0.688767 -0.046231 0.650713 11.00000 0.01967 0.02697 = 0.02510 0.01568 0.00945 0.00060 C42 1 0.532141 0.124139 0.771066 11.00000 0.02070 0.02232 = 0.02014 0.00936 0.00310 -0.00698 C41 1 0.647583 0.033543 0.681215 11.00000 0.01482 0.02720 = 0.01709 0.00922 -0.00200 -0.00772 C49 1 0.469169 0.128164 0.827300 11.00000 0.01361 0.02876 = 0.01882 0.00989 0.00156 -0.00429 C43 1 0.588302 0.042236 0.744791 11.00000 0.02108 0.02945 = 0.01613 0.01027 0.00065 -0.00848 C44 1 0.583508 -0.031191 0.779897 11.00000 0.02649 0.03360 = 0.02875 0.02126 0.01110 0.00471 AFIX 43 H44 2 0.620151 -0.085988 0.762893 11.00000 -1.20000 AFIX 0 C47 1 0.401939 0.057741 0.921659 11.00000 0.03302 0.04434 = 0.03912 0.02569 0.01865 0.00348 AFIX 137 H47A 2 0.396302 0.127915 0.956370 11.00000 -1.50000 H47B 2 0.429714 0.025690 0.961400 11.00000 -1.50000 H47C 2 0.337065 0.022537 0.885379 11.00000 -1.50000 AFIX 0 C48 1 0.468396 0.053203 0.862300 11.00000 0.01781 0.03644 = 0.02219 0.01400 0.00479 -0.00390 C45 1 0.527685 -0.026582 0.837979 11.00000 0.02084 0.04221 = 0.03738 0.02708 0.01013 0.00586 C46 1 0.526772 -0.108630 0.874163 11.00000 0.06049 0.07586 = 0.08213 0.06869 0.04421 0.02742 AFIX 137 H46A 2 0.551315 -0.167823 0.837051 11.00000 -1.50000 H46B 2 0.459804 -0.126981 0.873783 11.00000 -1.50000 H46C 2 0.568616 -0.083128 0.934605 11.00000 -1.50000 AFIX 0 O23 4 0.278285 0.061870 0.735932 11.00000 0.02210 0.01619 = 0.02896 0.00472 -0.00319 -0.00557 AFIX 147 H23 2 0.219371 0.046809 0.707605 11.00000 -1.50000 AFIX 0 C51 1 0.298254 0.165101 0.782718 11.00000 0.01867 0.01544 = 0.01600 -0.00153 0.00389 -0.00738 C50 1 0.395489 0.203058 0.835525 11.00000 0.02218 0.02558 = 0.02524 0.01170 0.00644 -0.00198 C55 1 0.347999 0.375990 0.880027 11.00000 0.03025 0.01713 = 0.03952 -0.00290 0.00459 -0.00442 C56 1 0.420479 0.309374 0.885459 11.00000 0.02482 0.02678 = 0.01816 0.00258 0.00469 -0.00686 C52 1 0.226334 0.230164 0.774463 11.00000 0.02116 0.02163 = 0.02814 0.00569 0.00937 -0.00462 C57 1 0.525900 0.351197 0.941279 11.00000 0.02595 0.04116 = 0.03912 0.01429 0.00112 -0.00836 AFIX 137 H57A 2 0.558416 0.298312 0.954666 11.00000 -1.50000 H57B 2 0.525220 0.407180 0.996340 11.00000 -1.50000 H57C 2 0.561334 0.374786 0.908448 11.00000 -1.50000 AFIX 0 C54 1 0.254347 0.335423 0.824156 11.00000 0.02943 0.01538 = 0.03695 0.00175 0.00797 0.00434 AFIX 43 H54 2 0.207455 0.379743 0.819072 11.00000 -1.20000 AFIX 0 C58 1 0.373649 0.488546 0.934644 11.00000 0.04216 0.03208 = 0.06866 -0.00039 -0.00003 -0.00131 AFIX 137 H58A 2 0.382613 0.502494 0.997072 11.00000 -1.50000 H58B 2 0.320585 0.523578 0.915744 11.00000 -1.50000 H58C 2 0.434233 0.511901 0.926215 11.00000 -1.50000 AFIX 0 O26 4 0.888426 0.142556 0.792956 11.00000 0.06056 N2 3 0.824402 0.127375 0.900131 11.00000 0.04595 C80 1 0.870799 0.096083 0.835067 11.00000 0.05018 AFIX 43 H80 2 0.891701 0.031508 0.820801 11.00000 -1.20000 AFIX 0 C81 1 0.786631 0.222363 0.923398 11.00000 0.07260 AFIX 137 H81A 2 0.825573 0.269063 0.981713 11.00000 -1.50000 H81B 2 0.718463 0.213168 0.924576 11.00000 -1.50000 H81C 2 0.790112 0.249604 0.879764 11.00000 -1.50000 AFIX 0 C82 1 0.814145 0.065423 0.949024 11.00000 0.09729 AFIX 137 H82A 2 0.840458 0.002074 0.923672 11.00000 -1.50000 H82B 2 0.744896 0.051565 0.944949 11.00000 -1.50000 H82C 2 0.850254 0.101404 1.010988 11.00000 -1.50000 AFIX 0 C30 1 0.573751 0.229153 0.138172 11.00000 0.15875 0.24057 = 0.11830 0.15481 -0.08244 -0.10429 AFIX 137 H30A 2 0.586196 0.160225 0.128477 11.00000 -1.50000 H30B 2 0.562623 0.237138 0.082400 11.00000 -1.50000 H30C 2 0.515827 0.243383 0.160659 11.00000 -1.50000 AFIX 0 ZN1 6 0.773048 -0.070986 0.561635 11.00000 0.01871 0.01914 = 0.01704 0.00826 0.00349 -0.00221 O24 4 0.104572 0.093224 0.675646 11.00000 0.02268 0.01807 = 0.02734 0.00389 -0.00232 -0.00809 O25 4 0.068525 0.251452 0.695271 11.00000 0.02009 0.02162 = 0.03230 0.00826 0.00236 0.00541 C53 1 0.124133 0.191186 0.710238 11.00000 0.02713 0.02447 = 0.02425 0.00222 0.00954 -0.00698 HKLF 4 REM T3145-a_0m_a.res in P1 REM R1 = 0.0243 for 16173 Fo > 4sig(Fo) and 0.0262 for all 17236 data REM 1056 parameters refined using 3 restraints END WGHT 0.0289 0.0000 REM Highest difference peak 0.398, deepest hole -0.346, 1-sigma level 0.040 Q1 1 0.9158 0.0988 0.7883 11.00000 0.05 0.40 Q2 1 0.6876 0.1274 0.6167 11.00000 0.05 0.38 Q3 1 0.8146 -0.0621 0.5259 11.00000 0.05 0.34 Q4 1 0.9856 0.2287 0.5596 11.00000 0.05 0.34 Q5 1 1.0209 0.0097 0.5340 11.00000 0.05 0.32 Q6 1 0.7775 0.1567 0.5497 11.00000 0.05 0.30 Q7 1 0.7224 -0.0758 0.5924 11.00000 0.05 0.28 Q8 1 0.8633 0.1797 0.7991 11.00000 0.05 0.28 Q9 1 0.1951 0.1227 0.2132 11.00000 0.05 0.25 Q10 1 0.6161 0.1726 0.3971 11.00000 0.05 0.25 Q11 1 0.9334 -0.0222 0.6126 11.00000 0.05 0.23 Q12 1 0.8800 0.1953 0.6239 11.00000 0.05 0.23 Q13 1 0.1560 0.7294 0.1816 11.00000 0.05 0.22 Q14 1 0.7822 0.0969 0.9519 11.00000 0.05 0.21 Q15 1 0.8592 0.1597 0.9726 11.00000 0.05 0.21 Q16 1 0.8393 -0.0759 0.2248 11.00000 0.05 0.21 Q17 1 1.1188 -0.0890 0.1300 11.00000 0.05 0.20 Q18 1 0.8505 0.0947 0.9067 11.00000 0.05 0.20 Q19 1 0.9178 0.2455 0.4790 11.00000 0.05 0.20 Q20 1 0.8876 0.1012 0.6872 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0243 for 16173 Fo > 4sig(Fo) and 0.0262 for all 32850 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.40, deepest hole -0.35 REM Mean Shift 0.001, Max Shift 0.019. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0262 REM R1_gt = 0.0243 REM wR_ref = 0.0608 REM GOOF = 1.006 REM Shift_max = 0.019 REM Shift_mean = 0.001 REM Reflections_all = 32850 REM Reflections_gt = 16173 REM Parameters = n/a REM Hole = -0.35 REM Peak = 0.40 REM Flack = 0.032(3) ; _cod_data_source_file ja9b07633_si_002.cif _cod_data_source_block t3145-a_0m_sq _cod_database_code 4127283 _shelx_shelxl_version_number 2016/4 _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 At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C72(H72), C31(H31), C21(H21), C5(H5), C25(H25), C11(H11), C35(H35), C61(H61), C15(H15), C44(H44), C54(H54), C80(H80) 2.b Idealised Me refined as rotating group: C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C65(H65A,H65B,H65C), C78(H78A,H78B, H78C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C63(H63A, H63B,H63C), C74(H74A,H74B,H74C), C9(H9A,H9B,H9C), C76(H76A,H76B,H76C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C28(H28A,H28B, H28C), C19(H19A,H19B,H19C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C57(H57A, H57B,H57C), C58(H58A,H58B,H58C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C30(H30A,H30B,H30C) 2.c Idealised tetrahedral OH refined as rotating group: O16(H16), O17(H17), O22(H22), O23(H23) ; _shelx_fab_file ; 2 0 0 -15.25 -10.91 3 0 0 29.43 -6.74 4 0 0 -7.27 13.78 5 0 0 4.44 -8.90 6 0 0 5.82 -2.04 7 0 0 5.39 5.19 8 0 0 2.32 4.33 9 0 0 -2.26 4.06 10 0 0 -2.12 -0.58 11 0 0 -1.08 -1.49 12 0 0 0.61 -0.83 13 0 0 1.44 0.10 14 0 0 0.44 1.72 15 0 0 -0.10 1.20 -15 1 0 1.11 -0.05 -14 1 0 0.17 1.38 -13 1 0 0.29 0.15 -12 1 0 0.87 -0.93 -11 1 0 2.99 -0.05 -10 1 0 1.51 1.10 -9 1 0 -0.09 -1.15 -8 1 0 2.66 0.64 -7 1 0 -3.40 4.82 -6 1 0 -0.92 -5.69 -5 1 0 1.31 -1.48 -4 1 0 -3.37 6.52 -2 1 0 -0.29 7.96 1 1 0 -23.54 -1.21 2 1 0 -13.84 -22.35 3 1 0 -1.67 20.27 4 1 0 -10.04 13.17 5 1 0 -18.62 -6.96 6 1 0 4.66 -3.00 7 1 0 -0.59 0.94 8 1 0 -2.40 -0.38 9 1 0 1.66 0.65 10 1 0 -2.72 3.23 11 1 0 -3.18 0.76 12 1 0 -1.35 -1.61 13 1 0 -0.93 -0.92 14 1 0 0.27 -1.67 15 1 0 1.20 -0.76 -15 2 0 0.67 0.82 -14 2 0 -0.25 1.47 -13 2 0 -2.60 -0.47 -12 2 0 -1.61 -0.81 -11 2 0 -2.15 -1.96 -10 2 0 -0.48 0.07 -9 2 0 -1.01 1.40 -8 2 0 2.43 0.16 -7 2 0 0.29 5.27 -6 2 0 -7.33 0.63 -5 2 0 6.17 -0.78 -4 2 0 -1.33 8.33 -3 2 0 -17.54 -4.25 -2 2 0 25.93 -4.95 -1 2 0 -14.55 38.11 0 2 0 10.76 7.38 1 2 0 5.14 -8.81 2 2 0 -2.56 3.98 3 2 0 7.33 -7.56 4 2 0 -9.00 -12.53 5 2 0 14.68 -1.94 6 2 0 0.51 2.97 7 2 0 -4.34 2.14 8 2 0 -2.72 -2.95 9 2 0 0.24 -5.54 10 2 0 4.12 -2.15 11 2 0 2.96 -0.97 12 2 0 1.12 0.95 13 2 0 0.80 0.47 14 2 0 0.45 1.40 -15 3 0 0.60 -1.05 -14 3 0 0.33 1.59 -13 3 0 -1.21 0.93 -12 3 0 -0.24 -0.62 -11 3 0 1.33 -0.69 -10 3 0 4.31 -2.49 -9 3 0 2.58 0.06 -8 3 0 0.98 -0.12 -7 3 0 -1.50 -0.33 -6 3 0 -0.20 -4.60 -5 3 0 -0.82 -7.64 -4 3 0 0.91 -9.35 -3 3 0 19.56 -14.81 -2 3 0 14.26 0.07 -1 3 0 18.12 -10.99 0 3 0 -2.83 -14.92 1 3 0 6.17 -0.67 2 3 0 0.33 -3.52 3 3 0 -0.88 -4.94 4 3 0 7.89 3.54 5 3 0 5.36 -2.87 6 3 0 -0.55 11.96 7 3 0 -4.30 -2.05 8 3 0 2.57 -3.12 9 3 0 1.76 3.24 10 3 0 -0.61 1.34 11 3 0 -1.50 2.04 12 3 0 0.03 0.16 13 3 0 0.03 0.78 14 3 0 -0.42 -0.04 -15 4 0 -1.72 0.33 -14 4 0 0.39 -1.88 -13 4 0 1.49 -0.50 -12 4 0 1.42 0.17 -11 4 0 -1.10 0.56 -10 4 0 -2.02 0.81 -9 4 0 -0.68 1.84 -8 4 0 -2.41 -0.18 -7 4 0 2.30 0.78 -6 4 0 3.03 4.08 -5 4 0 -1.08 10.96 -4 4 0 0.04 6.34 -3 4 0 -12.79 16.14 -2 4 0 -16.62 -4.70 -1 4 0 -0.49 6.56 0 4 0 -4.33 24.25 1 4 0 -5.19 3.97 2 4 0 0.73 11.47 3 4 0 -6.32 8.24 4 4 0 -7.92 -0.56 5 4 0 -5.09 -0.28 6 4 0 2.97 -2.21 7 4 0 -1.84 -0.49 8 4 0 2.06 3.30 9 4 0 -2.77 2.14 10 4 0 -2.28 -1.63 11 4 0 1.90 -1.81 12 4 0 -0.16 -0.03 13 4 0 -0.34 0.32 14 4 0 -0.49 -0.92 -15 5 0 0.76 0.30 -14 5 0 -0.78 -0.83 -13 5 0 0.47 -1.75 -12 5 0 1.56 0.65 -11 5 0 1.12 2.09 -10 5 0 0.88 0.28 -9 5 0 1.20 1.62 -8 5 0 -2.82 1.72 -7 5 0 -2.00 -7.76 -6 5 0 4.02 -2.20 -5 5 0 2.47 -5.05 -4 5 0 4.26 -2.87 -3 5 0 4.84 2.03 -2 5 0 1.03 4.13 -1 5 0 -0.36 -3.00 0 5 0 0.66 -14.96 1 5 0 5.29 -7.04 2 5 0 2.06 -3.26 3 5 0 2.83 -2.76 4 5 0 2.61 -0.18 5 5 0 2.25 -0.79 6 5 0 -3.03 -1.33 7 5 0 0.40 -2.60 8 5 0 3.51 -3.39 9 5 0 0.73 1.18 10 5 0 1.29 -0.04 11 5 0 -0.80 1.67 12 5 0 -0.60 1.04 13 5 0 -0.96 -0.91 -14 6 0 0.98 2.19 -13 6 0 -0.76 2.65 -12 6 0 -0.81 -0.61 -11 6 0 -0.02 0.06 -10 6 0 -1.26 -0.13 -9 6 0 0.49 -0.61 -8 6 0 -0.77 -0.07 -7 6 0 2.42 2.34 -6 6 0 0.02 3.05 -5 6 0 -5.15 3.54 -4 6 0 -2.56 -2.69 -3 6 0 5.35 -3.94 -2 6 0 -0.03 2.31 -1 6 0 -5.23 -1.30 0 6 0 -2.55 6.15 1 6 0 -8.05 3.33 2 6 0 -5.80 -3.71 3 6 0 -0.20 -5.70 4 6 0 3.67 1.99 5 6 0 -3.96 4.35 6 6 0 -1.08 0.16 7 6 0 0.02 1.31 8 6 0 -4.13 0.59 9 6 0 1.18 -1.31 10 6 0 -0.78 -0.01 11 6 0 1.20 -0.33 12 6 0 -0.46 1.05 13 6 0 -1.50 0.04 -13 7 0 0.14 -1.09 -12 7 0 -1.13 0.02 -11 7 0 -0.78 -1.01 -10 7 0 0.98 -0.80 -9 7 0 -1.00 -0.17 -8 7 0 2.12 -0.82 -7 7 0 0.11 0.26 -6 7 0 -1.22 3.94 -5 7 0 -3.27 -1.31 -4 7 0 1.09 -3.26 -3 7 0 -2.24 4.94 -2 7 0 -2.05 0.33 -1 7 0 5.00 0.88 0 7 0 6.41 1.06 1 7 0 3.47 3.50 2 7 0 2.08 2.68 3 7 0 -0.36 3.47 4 7 0 -0.57 -1.70 5 7 0 2.61 -1.14 6 7 0 1.03 -1.64 7 7 0 1.68 0.20 8 7 0 1.94 0.74 9 7 0 -0.60 0.98 10 7 0 -1.66 0.66 11 7 0 -0.25 -2.20 12 7 0 1.91 -0.78 -9 8 0 1.81 0.14 -8 8 0 -1.83 0.95 -7 8 0 1.36 -0.61 -6 8 0 2.42 -1.08 -5 8 0 0.76 2.93 -4 8 0 -0.20 2.36 -3 8 0 -0.10 -0.06 -2 8 0 -1.91 -3.85 -1 8 0 0.01 -4.76 0 8 0 -2.10 -2.02 1 8 0 -0.06 -1.57 2 8 0 -1.40 -0.61 3 8 0 -0.44 -0.91 4 8 0 -1.20 -0.44 5 8 0 -1.31 -0.02 6 8 0 -1.02 -0.76 7 8 0 2.20 0.13 8 8 0 -1.38 2.40 9 8 0 -0.75 -0.48 10 8 0 1.47 -0.21 11 8 0 -0.75 1.21 -9 9 0 -3.00 -0.95 -8 9 0 -0.25 0.53 -7 9 0 -3.65 -1.73 -6 9 0 -0.10 -2.20 -5 9 0 2.18 -1.01 -4 9 0 -1.28 -0.10 -3 9 0 0.02 -1.04 -2 9 0 2.06 3.47 -1 9 0 -1.97 7.29 0 9 0 -2.65 2.27 1 9 0 -1.09 -0.45 2 9 0 1.29 0.08 3 9 0 0.52 2.06 4 9 0 -0.79 1.29 5 9 0 -0.17 0.81 6 9 0 -0.63 -0.03 7 9 0 -0.63 -1.03 8 9 0 0.35 -0.61 9 9 0 -0.31 -0.64 10 9 0 -0.01 0.11 11 9 0 -0.66 0.70 -9 10 0 0.31 -1.01 -8 10 0 1.87 -0.64 -7 10 0 0.55 2.45 -6 10 0 -1.59 -0.80 -5 10 0 -0.45 -0.25 -4 10 0 -0.06 -0.56 -3 10 0 1.82 -1.27 -2 10 0 0.82 -1.04 -1 10 0 2.79 -3.04 0 10 0 -1.26 -0.24 1 10 0 -0.47 -3.69 2 10 0 1.07 -0.21 3 10 0 1.26 -3.08 4 10 0 2.95 1.74 5 10 0 -0.76 0.29 6 10 0 -0.31 0.31 7 10 0 -0.14 0.89 8 10 0 -1.38 -0.03 9 10 0 0.42 -0.89 10 10 0 0.28 -0.55 -10 11 0 0.12 -0.91 -9 11 0 0.63 -0.21 -8 11 0 0.68 0.01 -7 11 0 0.88 0.20 -6 11 0 -0.65 1.16 -5 11 0 0.26 -0.78 -4 11 0 -0.33 0.21 -3 11 0 -2.54 0.09 -2 11 0 -2.05 -1.75 -1 11 0 -0.35 -0.47 0 11 0 1.88 1.31 1 11 0 0.08 3.48 2 11 0 -0.90 -0.12 3 11 0 -2.89 2.62 4 11 0 -2.02 -3.04 5 11 0 0.68 -0.13 6 11 0 0.16 0.03 7 11 0 -0.01 -1.31 8 11 0 1.93 1.22 9 11 0 -1.98 0.73 -10 12 0 0.49 -1.30 -9 12 0 -0.73 0.53 -8 12 0 -0.99 -0.38 -7 12 0 -1.30 -0.65 -6 12 0 1.28 -1.02 -5 12 0 0.29 1.19 -4 12 0 0.38 1.65 -3 12 0 0.94 1.39 -2 12 0 0.64 1.72 -1 12 0 0.78 0.51 0 12 0 -1.29 -0.03 1 12 0 -0.56 -3.53 2 12 0 1.26 1.28 3 12 0 0.50 -0.77 4 12 0 0.01 0.07 5 12 0 0.24 -0.72 6 12 0 1.11 -0.76 7 12 0 1.20 1.19 -9 13 0 1.89 0.49 -8 13 0 0.25 0.50 -7 13 0 1.07 0.00 -6 13 0 0.12 -0.40 -5 13 0 1.06 -0.77 -4 13 0 0.56 -1.28 -3 13 0 0.96 -1.20 -2 13 0 0.13 -0.57 -1 13 0 -0.72 -0.39 0 13 0 0.17 -0.70 1 13 0 2.57 1.37 2 13 0 0.66 0.65 3 13 0 -0.64 1.01 4 13 0 0.75 0.29 5 13 0 0.49 1.31 -7 14 0 -0.64 -0.92 -6 14 0 -0.08 0.76 -5 14 0 -1.33 0.17 -4 14 0 0.07 -0.34 -3 14 0 -0.24 1.02 -2 14 0 0.04 2.01 -1 14 0 -1.01 0.39 0 14 0 0.72 0.10 1 14 0 -1.07 -0.15 2 14 0 -0.99 1.42 3 14 0 -0.63 -1.54 -2 15 0 -0.46 -0.31 -1 -15 1 -0.31 1.10 0 -15 1 0.59 1.13 1 -15 1 -1.48 1.17 2 -15 1 -0.61 -1.72 3 -15 1 -0.40 0.33 4 -15 1 -1.45 0.15 -4 -14 1 -0.25 -0.02 -3 -14 1 -1.75 -0.72 -2 -14 1 -1.13 -0.27 -1 -14 1 0.42 -0.91 0 -14 1 -2.55 -1.12 1 -14 1 0.79 -1.70 2 -14 1 0.32 1.10 3 -14 1 1.60 0.90 4 -14 1 -1.03 1.43 5 -14 1 -0.52 -1.18 6 -14 1 -0.53 0.12 7 -14 1 0.05 -2.42 -6 -13 1 0.60 -0.54 -5 -13 1 0.50 -0.84 -4 -13 1 -0.11 -0.33 -3 -13 1 1.36 0.89 -2 -13 1 -1.05 -1.01 -1 -13 1 -0.97 -1.58 0 -13 1 2.73 -1.11 1 -13 1 1.82 0.07 2 -13 1 0.55 -0.42 3 -13 1 -0.78 -1.71 4 -13 1 1.12 -1.51 5 -13 1 -0.19 -0.46 6 -13 1 1.91 -0.03 7 -13 1 -1.38 1.28 8 -13 1 0.56 -1.14 9 -13 1 0.01 0.44 -8 -12 1 1.76 0.06 -7 -12 1 -0.84 0.27 -6 -12 1 0.95 -0.93 -5 -12 1 -0.38 0.33 -4 -12 1 1.39 -0.21 -3 -12 1 1.28 0.38 -2 -12 1 0.06 4.25 -1 -12 1 -0.98 1.06 0 -12 1 -2.16 0.51 1 -12 1 -2.42 0.71 2 -12 1 -3.15 0.21 3 -12 1 -0.21 -0.99 4 -12 1 1.12 1.08 5 -12 1 1.22 1.98 6 -12 1 -1.34 1.26 7 -12 1 0.26 0.61 8 -12 1 -0.21 0.22 9 -12 1 1.08 0.46 -9 -11 1 0.37 0.10 -8 -11 1 -0.26 -0.20 -7 -11 1 1.96 1.03 -6 -11 1 -0.70 2.20 -5 -11 1 -2.03 1.84 -4 -11 1 -1.86 -2.13 -3 -11 1 -0.53 -0.19 -2 -11 1 0.90 -3.11 -1 -11 1 1.45 0.04 0 -11 1 1.85 0.71 1 -11 1 1.90 0.61 2 -11 1 2.19 -0.30 3 -11 1 0.80 -0.29 4 -11 1 -0.16 -0.45 5 -11 1 -1.83 -0.97 6 -11 1 0.32 -1.72 7 -11 1 0.15 -0.70 8 -11 1 -0.40 -0.28 -10 -10 1 -0.41 0.76 -9 -10 1 -0.93 -0.36 -8 -10 1 -0.29 -0.16 -7 -10 1 -1.08 -0.72 -6 -10 1 -0.48 -1.65 -5 -10 1 1.63 -2.32 -4 -10 1 0.54 -0.10 -3 -10 1 1.01 -1.37 -2 -10 1 -0.76 -0.30 -1 -10 1 1.18 -2.11 0 -10 1 0.19 0.30 1 -10 1 -0.96 -2.67 2 -10 1 1.57 0.74 3 -10 1 -0.96 3.08 4 -10 1 -1.83 -0.76 5 -10 1 2.71 -2.22 6 -10 1 2.75 -0.53 7 -10 1 2.54 1.36 8 -10 1 2.11 1.11 -11 -9 1 2.04 1.86 -10 -9 1 -0.31 1.48 -9 -9 1 1.27 -0.77 -8 -9 1 1.02 2.51 -7 -9 1 -1.73 1.58 -6 -9 1 -0.72 -0.51 -5 -9 1 1.29 1.55 -4 -9 1 -0.34 3.75 -3 -9 1 -0.76 3.94 -2 -9 1 -3.00 3.76 -1 -9 1 -2.74 1.33 0 -9 1 -1.63 1.67 1 -9 1 -2.29 3.07 2 -9 1 -1.09 -0.35 3 -9 1 1.49 -0.03 4 -9 1 -0.09 3.20 5 -9 1 -3.63 1.26 6 -9 1 -1.20 2.72 7 -9 1 -2.95 0.96 -12 -8 1 -0.93 -1.26 -11 -8 1 -1.16 -0.84 -10 -8 1 -0.44 -1.85 -9 -8 1 -0.42 0.45 -8 -8 1 -1.37 0.10 -7 -8 1 -1.63 -3.77 -6 -8 1 2.36 -1.45 -5 -8 1 -0.09 -0.93 -4 -8 1 0.23 -2.53 -3 -8 1 0.74 -4.71 -2 -8 1 2.73 -0.55 -1 -8 1 -1.89 -3.50 0 -8 1 4.29 -3.39 1 -8 1 -0.59 -3.21 2 -8 1 1.41 -6.23 3 -8 1 0.72 -1.43 4 -8 1 0.48 -2.11 5 -8 1 1.65 1.73 6 -8 1 -2.24 -3.66 7 -8 1 0.68 -0.51 -13 -7 1 1.42 0.19 -12 -7 1 0.52 1.74 -11 -7 1 -0.44 0.63 -10 -7 1 -1.07 -0.43 -9 -7 1 2.23 -2.17 -8 -7 1 1.87 0.40 -7 -7 1 2.17 3.28 -6 -7 1 -0.80 2.94 -5 -7 1 -4.47 1.36 -4 -7 1 -1.80 -2.76 -3 -7 1 0.98 1.34 -2 -7 1 -1.00 -0.87 -1 -7 1 3.39 1.76 0 -7 1 -4.79 4.30 1 -7 1 -2.79 1.18 2 -7 1 -0.98 5.86 3 -7 1 -2.34 1.29 4 -7 1 1.79 -1.20 5 -7 1 0.74 -0.39 6 -7 1 0.80 3.81 -13 -6 1 0.25 0.81 -12 -6 1 0.37 0.64 -11 -6 1 -0.51 1.00 -10 -6 1 0.03 2.34 -9 -6 1 -4.16 0.46 -8 -6 1 1.04 -0.59 -7 -6 1 -2.42 -1.80 -6 -6 1 2.69 -3.75 -5 -6 1 7.89 3.42 -4 -6 1 1.31 7.46 -3 -6 1 -4.43 2.20 -2 -6 1 0.18 -2.09 -1 -6 1 2.61 0.99 0 -6 1 8.19 1.76 1 -6 1 8.69 4.83 2 -6 1 3.33 3.68 3 -6 1 -4.21 3.72 4 -6 1 -5.17 -3.15 5 -6 1 1.20 -1.03 11 -6 1 -2.35 -0.36 12 -6 1 -2.31 -3.74 13 -6 1 0.40 -1.18 14 -6 1 0.47 -0.25 -14 -5 1 -2.31 1.85 -13 -5 1 -0.86 -1.63 -12 -5 1 -0.26 -0.81 -11 -5 1 0.87 -1.26 -10 -5 1 1.10 -1.78 -9 -5 1 1.60 1.03 -8 -5 1 -1.75 -1.08 -7 -5 1 -0.31 1.52 -6 -5 1 -3.08 0.24 -5 -5 1 -4.01 -5.99 -4 -5 1 0.23 -3.17 -3 -5 1 1.23 -0.08 -2 -5 1 -2.61 0.03 -1 -5 1 -6.58 0.09 0 -5 1 -18.52 -10.21 1 -5 1 -8.07 -17.85 2 -5 1 -3.41 -0.42 3 -5 1 -3.64 -6.38 4 -5 1 4.02 1.67 5 -5 1 -3.09 1.46 7 -5 1 -1.05 -5.54 8 -5 1 1.17 1.89 9 -5 1 -1.65 1.06 10 -5 1 -0.43 -0.95 11 -5 1 0.57 1.69 12 -5 1 0.86 1.20 13 -5 1 1.34 -0.78 14 -5 1 0.97 0.72 -14 -4 1 0.83 -0.90 -13 -4 1 -0.04 0.72 -12 -4 1 -0.65 1.24 -11 -4 1 -3.35 -1.64 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-0.45 -0.02 2 -11 19 -0.07 -0.52 3 -11 19 -0.36 -0.29 4 -11 19 0.43 -0.53 -11 -10 19 0.47 -0.25 -10 -10 19 0.18 0.36 -9 -10 19 0.17 0.44 -8 -10 19 0.03 -0.05 -7 -10 19 -0.17 0.55 -6 -10 19 -0.27 0.99 -5 -10 19 -0.85 -0.34 -4 -10 19 0.32 -0.19 -3 -10 19 0.24 0.26 -2 -10 19 0.24 0.63 -1 -10 19 -0.39 0.47 0 -10 19 -0.61 -0.13 1 -10 19 0.61 -0.29 2 -10 19 0.60 0.73 3 -10 19 0.21 0.17 4 -10 19 -0.22 0.51 -11 -9 19 -0.65 0.62 -10 -9 19 -0.71 -0.16 -9 -9 19 -0.57 -0.69 -8 -9 19 0.44 0.26 -7 -9 19 -0.29 0.22 -6 -9 19 0.26 -1.28 -5 -9 19 -0.08 0.81 -4 -9 19 0.02 -0.22 -3 -9 19 -0.08 1.01 -2 -9 19 -1.46 -0.36 -1 -9 19 -0.25 -0.73 0 -9 19 0.71 0.00 1 -9 19 -0.19 0.33 2 -9 19 -0.47 -0.19 3 -9 19 -0.26 0.50 4 -9 19 -0.30 0.12 -11 -8 19 -0.88 -0.24 -10 -8 19 -0.19 -1.36 -9 -8 19 1.16 -0.40 -8 -8 19 -0.39 -0.41 -7 -8 19 0.33 -0.23 -6 -8 19 -0.63 1.15 -5 -8 19 -0.36 -0.76 -4 -8 19 -0.81 -1.32 -3 -8 19 0.93 -1.17 -2 -8 19 0.71 0.73 -1 -8 19 -0.54 -0.12 0 -8 19 -0.37 -0.63 1 -8 19 -0.47 -0.16 2 -8 19 0.41 -0.56 3 -8 19 1.12 -0.41 4 -8 19 0.25 0.64 -12 -7 19 -0.23 -0.53 -11 -7 19 1.35 0.23 -10 -7 19 0.32 0.43 -9 -7 19 0.23 0.43 -8 -7 19 1.04 0.98 -7 -7 19 -0.10 0.27 -6 -7 19 0.93 -0.75 -2 -7 19 1.05 0.98 -1 -7 19 -0.26 0.57 0 -7 19 0.97 -0.08 1 -7 19 1.22 0.80 2 -7 19 -0.54 0.31 3 -7 19 -0.73 -0.07 4 -7 19 -0.19 -0.16 -12 -6 19 0.71 0.24 -11 -6 19 -0.66 0.51 -10 -6 19 -1.05 -0.33 -9 -6 19 0.30 -0.94 -8 -6 19 -1.52 -0.33 -7 -6 19 -0.09 -1.34 -6 -6 19 0.42 0.18 -2 -6 19 -0.39 -0.91 -1 -6 19 0.40 -0.34 0 -6 19 -0.81 0.34 1 -6 19 -0.90 -0.40 2 -6 19 -0.06 0.91 3 -6 19 -0.45 0.18 4 -6 19 -0.19 -0.29 -12 -5 19 -0.07 0.89 -11 -5 19 -1.34 0.33 -10 -5 19 -0.07 -0.96 -9 -5 19 -0.02 0.63 -8 -5 19 0.76 -0.06 -7 -5 19 0.58 0.13 -6 -5 19 0.96 1.11 -5 -5 19 -2.40 -0.15 -3 -5 19 1.67 -0.89 -2 -5 19 0.00 0.24 -1 -5 19 -0.85 0.01 0 -5 19 0.51 -0.03 1 -5 19 0.70 -0.01 2 -5 19 0.25 -0.10 3 -5 19 -0.57 0.08 4 -5 19 -0.09 -0.50 -12 -4 19 -0.55 -0.40 -11 -4 19 0.81 -1.09 -10 -4 19 1.03 -0.21 -9 -4 19 1.50 0.09 -8 -4 19 -0.27 0.91 -7 -4 19 -0.41 0.51 -6 -4 19 -1.30 -0.52 -5 -4 19 0.78 -0.05 -4 -4 19 0.30 -0.11 -3 -4 19 0.33 1.04 -2 -4 19 -0.44 1.28 -1 -4 19 -0.38 -0.39 0 -4 19 -0.62 -1.38 1 -4 19 -0.06 -0.90 2 -4 19 0.63 0.48 3 -4 19 -0.63 -0.13 4 -4 19 0.29 -0.37 -12 -3 19 0.01 0.16 -11 -3 19 -0.39 0.34 -10 -3 19 -0.85 -0.19 -9 -3 19 0.21 -0.75 -8 -3 19 0.66 0.86 -7 -3 19 -0.63 0.85 -6 -3 19 -0.54 -0.22 -5 -3 19 -0.22 -0.58 -4 -3 19 0.68 0.06 -3 -3 19 -0.03 0.12 -2 -3 19 -0.35 -0.46 -1 -3 19 -0.51 -0.33 0 -3 19 0.99 0.48 1 -3 19 0.18 0.92 2 -3 19 -0.79 -0.71 3 -3 19 1.09 -0.53 -11 -2 19 0.32 0.00 -10 -2 19 0.13 0.51 -9 -2 19 -0.53 0.69 -8 -2 19 -0.96 -0.25 -7 -2 19 0.17 -0.90 -6 -2 19 0.08 0.81 -5 -2 19 0.03 -0.68 -4 -2 19 -0.11 0.44 -3 -2 19 -0.98 0.88 -2 -2 19 -0.81 -1.24 -1 -2 19 1.22 0.08 0 -2 19 -1.17 -0.28 1 -2 19 0.29 -1.01 2 -2 19 0.94 0.12 3 -2 19 -0.40 0.92 -11 -1 19 -0.19 -0.17 -10 -1 19 0.63 -0.32 -9 -1 19 0.09 -0.02 -8 -1 19 -0.35 -0.73 -7 -1 19 0.75 -0.94 -6 -1 19 -0.16 -0.57 -5 -1 19 -0.18 -0.11 -4 -1 19 0.22 -0.01 -3 -1 19 -0.99 -1.19 -2 -1 19 0.53 -1.63 -1 -1 19 1.51 -0.62 0 -1 19 1.07 0.72 1 -1 19 -0.29 0.37 2 -1 19 -0.04 0.44 -10 0 19 -0.17 0.21 -9 0 19 -0.80 0.33 -8 0 19 0.41 -0.16 -7 0 19 -0.76 1.23 -6 0 19 0.08 -0.05 -5 0 19 0.43 -0.41 -4 0 19 0.01 -0.29 -3 0 19 1.58 0.52 -2 0 19 -0.39 1.39 -1 0 19 -0.97 -0.21 0 0 19 0.09 -0.11 1 0 19 0.47 0.21 -9 1 19 0.85 -0.42 -8 1 19 -0.07 0.38 -7 1 19 0.40 -0.94 -6 1 19 0.71 -0.20 -5 1 19 -0.23 1.61 -4 1 19 -0.71 -0.55 -3 1 19 0.19 -0.54 -2 1 19 0.51 0.25 -1 1 19 0.32 0.32 -6 2 19 0.32 0.04 -5 2 19 0.45 -0.38 -4 2 19 -0.14 0.47 -3 2 19 0.03 -0.18 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 120716) # 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 ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 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 Zn4 Zn 0.72606(3) 0.13990(3) 0.57905(3) 0.01824(11) Uani 1 1 d . Zn3 Zn 0.93798(3) 0.20543(3) 0.59651(3) 0.01986(11) Uani 1 1 d . S005 S 0.67174(7) -0.24765(7) 0.37584(6) 0.0186(2) Uani 1 1 d . S006 S 0.57063(7) 0.14393(7) 0.41372(7) 0.0217(2) Uani 1 1 d . S007 S 1.06881(7) -0.11792(7) 0.41563(7) 0.0239(2) Uani 1 1 d . S008 S 0.96522(8) 0.26966(7) 0.44404(7) 0.0262(2) Uani 1 1 d . O3 O 0.87212(18) -0.10820(19) 0.47639(17) 0.0211(6) Uani 1 1 d . O14 O 0.73739(19) 0.28464(19) 0.67292(18) 0.0258(6) Uani 1 1 d . O4 O 0.98778(19) 0.08728(19) 0.50504(17) 0.0214(6) Uani 1 1 d . O15 O 0.89452(19) 0.3298(2) 0.67968(18) 0.0248(6) Uani 1 1 d . O10 O 0.69109(18) -0.21451(19) 0.47251(17) 0.0209(6) Uani 1 1 d . O9 O 1.1425(2) -0.1732(2) 0.3775(2) 0.0322(7) Uani 1 1 d . O7 O 1.0065(2) 0.3383(2) 0.4134(2) 0.0370(7) Uani 1 1 d . O13 O 0.4768(2) 0.1668(2) 0.37159(19) 0.0298(7) Uani 1 1 d . O8 O 1.08705(19) -0.0831(2) 0.51251(18) 0.0257(6) Uani 1 1 d . O19 O 1.00878(19) 0.9231(2) 0.66206(19) 0.0298(7) Uani 1 1 d . O11 O 0.61079(19) -0.34424(19) 0.32186(18) 0.0245(6) Uani 1 1 d . O16 O 0.95770(19) 0.5170(2) 0.7346(2) 0.0274(6) Uani 1 1 d . H16 H 0.959857 0.455089 0.712949 0.041 Uiso 1 1 calc GR O6 O 0.9883(2) 0.3003(2) 0.54060(18) 0.0271(6) Uani 1 1 d . O12 O 0.59216(19) 0.1716(2) 0.50983(17) 0.0249(6) Uani 1 1 d . O17 O 0.80892(19) 0.7437(2) 0.70951(19) 0.0276(6) Uani 1 1 d . H17 H 0.797106 0.778142 0.679701 0.041 Uiso 1 1 calc GR O18 O 0.85130(19) 0.8600(2) 0.63547(19) 0.0259(6) Uani 1 1 d . O2 O 0.68089(18) -0.01086(18) 0.48261(16) 0.0187(6) Uani 1 1 d . O5 O 0.79902(19) 0.1764(2) 0.49664(17) 0.0226(6) Uani 1 1 d . N034 N 0.7340(6) 0.0024(5) 0.1164(5) 0.110(2) Uani 1 1 d . C59 C 0.8113(3) 0.3500(3) 0.6987(3) 0.0219(9) Uani 1 1 d . C26 C 0.7008(3) 0.2716(3) 0.2854(3) 0.0307(10) Uani 1 1 d . C6 C 0.9537(3) -0.1956(3) 0.3618(3) 0.0247(9) Uani 1 1 d . C3 C 0.7803(3) -0.3249(3) 0.2581(3) 0.0219(9) Uani 1 1 d . H3 H 0.721660 -0.369135 0.225107 0.026 Uiso 1 1 calc R C77 C 0.9384(3) 0.7170(3) 0.8148(3) 0.0193(8) Uani 1 1 d . C12 C 1.0558(3) -0.0133(3) 0.3842(3) 0.0272(9) Uani 1 1 d . C24 C 0.6660(3) 0.2032(3) 0.3892(3) 0.0240(9) Uani 1 1 d . C72 C 1.0727(3) 0.8480(3) 0.7952(3) 0.0302(10) Uani 1 1 d . H72 H 1.117790 0.892229 0.789240 0.036 Uiso 1 1 calc R C36 C 0.5149(3) -0.1322(3) 0.2105(3) 0.0217(9) Uani 1 1 d . C22 C 0.8349(3) 0.2528(3) 0.4003(3) 0.0268(9) Uani 1 1 d . C64 C 0.7848(3) 0.6624(3) 0.8503(3) 0.0237(9) Uani 1 1 d . C31 C 0.5210(3) -0.0286(3) 0.2667(3) 0.0208(8) Uani 1 1 d . H31 H 0.488592 0.015270 0.243365 0.025 Uiso 1 1 calc R C1 C 0.8702(3) -0.1811(3) 0.3996(3) 0.0182(8) Uani 1 1 d . C2 C 0.7855(3) -0.2526(3) 0.3445(3) 0.0201(8) Uani 1 1 d . C21 C 0.8016(3) 0.2827(3) 0.3293(3) 0.0303(10) Uani 1 1 d . H21 H 0.848228 0.311038 0.310605 0.036 Uiso 1 1 calc R C23 C 0.7675(3) 0.2086(3) 0.4320(3) 0.0193(8) Uani 1 1 d . C66 C 0.8657(3) 0.6380(3) 0.8136(3) 0.0185(8) Uani 1 1 d . C5 C 0.9473(3) -0.2686(3) 0.2756(3) 0.0233(9) Uani 1 1 d . H5 H 1.003661 -0.274928 0.253930 0.028 Uiso 1 1 calc R C62 C 0.7134(3) 0.5860(3) 0.8386(3) 0.0245(9) Uani 1 1 d . C33 C 0.6270(3) -0.0493(3) 0.3995(2) 0.0163(8) Uani 1 1 d . C34 C 0.6133(3) -0.1548(3) 0.3426(3) 0.0187(8) Uani 1 1 d . C25 C 0.6343(3) 0.2323(3) 0.3179(3) 0.0287(10) Uani 1 1 d . H25 H 0.566339 0.225314 0.291300 0.034 Uiso 1 1 calc R C75 C 1.0373(3) 0.7359(3) 0.8640(3) 0.0259(9) Uani 1 1 d . C73 C 1.1056(3) 0.8041(4) 0.8545(3) 0.0374(11) Uani 1 1 d . C39 C 0.3643(3) -0.2421(3) 0.0958(3) 0.0299(10) Uani 1 1 d . H39A H 0.380675 -0.297886 0.112998 0.045 Uiso 1 1 calc GR H39B H 0.328854 -0.268657 0.033327 0.045 Uiso 1 1 calc GR H39C H 0.323127 -0.201624 0.131305 0.045 Uiso 1 1 calc GR C40 C 0.5271(3) -0.2411(3) 0.0563(3) 0.0336(10) Uani 1 1 d . H40A H 0.586929 -0.199335 0.065278 0.050 Uiso 1 1 calc GR H40B H 0.491859 -0.269719 -0.006261 0.050 Uiso 1 1 calc GR H40C H 0.544135 -0.295349 0.075438 0.050 Uiso 1 1 calc GR C16 C 1.0688(4) 0.0444(4) 0.2673(4) 0.0462(13) Uani 1 1 d . C65 C 0.7742(3) 0.7736(3) 0.9007(3) 0.0311(10) Uani 1 1 d . H65A H 0.839206 0.812224 0.929697 0.047 Uiso 1 1 calc GR H65B H 0.739132 0.779430 0.945102 0.047 Uiso 1 1 calc GR H65C H 0.737628 0.799790 0.859200 0.047 Uiso 1 1 calc GR C78 C 0.7916(3) -0.0494(4) 0.2493(3) 0.0424(12) Uani 1 1 d . H78A H 0.798621 -0.121061 0.227917 0.064 Uiso 1 1 calc GR H78B H 0.743141 -0.035248 0.283605 0.064 Uiso 1 1 calc GR H78C H 0.854614 -0.010343 0.286633 0.064 Uiso 1 1 calc GR C27 C 0.6631(4) 0.3029(4) 0.2060(3) 0.0421(12) Uani 1 1 d . C38 C 0.4360(3) -0.0918(3) 0.0785(3) 0.0299(10) Uani 1 1 d . H38A H 0.390160 -0.052139 0.108297 0.045 Uiso 1 1 calc GR H38B H 0.406298 -0.121964 0.014781 0.045 Uiso 1 1 calc GR H38C H 0.496086 -0.048125 0.091390 0.045 Uiso 1 1 calc GR C7 C 0.8558(3) -0.4088(3) 0.1240(3) 0.0351(11) Uani 1 1 d . C10 C 0.8838(4) -0.3479(4) 0.0724(3) 0.0578(16) Uani 1 1 d . H10A H 0.878677 -0.393791 0.011404 0.087 Uiso 1 1 calc GR H10B H 0.950980 -0.314670 0.100744 0.087 Uiso 1 1 calc GR H10C H 0.839132 -0.297409 0.072982 0.087 Uiso 1 1 calc GR C8 C 0.7506(4) -0.4664(4) 0.0734(3) 0.0436(11) Uani 1 1 d . H8A H 0.702837 -0.418220 0.078357 0.065 Uiso 1 1 calc GR H8B H 0.735422 -0.512643 0.099163 0.065 Uiso 1 1 calc GR H8C H 0.747705 -0.504441 0.011198 0.065 Uiso 1 1 calc GR C79 C 0.7593(4) -0.0220(4) 0.1743(4) 0.0515(13) Uani 1 1 d . C63 C 0.6225(3) 0.6077(4) 0.8764(3) 0.0398(12) Uani 1 1 d . H63A H 0.644145 0.646316 0.940261 0.060 Uiso 1 1 calc GR H63B H 0.584779 0.544154 0.863576 0.060 Uiso 1 1 calc GR H63C H 0.581537 0.646211 0.849001 0.060 Uiso 1 1 calc GR C74 C 1.2130(3) 0.8253(5) 0.9072(4) 0.0588(17) Uani 1 1 d . H74A H 1.251660 0.857137 0.881895 0.088 Uiso 1 1 calc GR H74B H 1.237431 0.762114 0.904909 0.088 Uiso 1 1 calc GR H74C H 1.218715 0.870133 0.968654 0.088 Uiso 1 1 calc GR C9 C 0.9310(4) -0.4864(4) 0.1283(4) 0.0492(13) Uani 1 1 d . H9A H 0.921595 -0.539791 0.069411 0.074 Uiso 1 1 calc GR H9B H 0.920181 -0.515522 0.168899 0.074 Uiso 1 1 calc GR H9C H 0.997774 -0.451964 0.149135 0.074 Uiso 1 1 calc GR C11 C 1.0810(3) -0.0278(3) 0.3054(3) 0.0352(11) Uani 1 1 d . H11 H 1.107037 -0.087474 0.276697 0.042 Uiso 1 1 calc R C76 C 1.0744(3) 0.6839(3) 0.9268(3) 0.0341(11) Uani 1 1 d . H76A H 1.018541 0.654707 0.937641 0.051 Uiso 1 1 calc GR H76B H 1.115865 0.733153 0.982693 0.051 Uiso 1 1 calc GR H76C H 1.112390 0.630687 0.899898 0.051 Uiso 1 1 calc GR C32 C 0.5754(3) 0.0107(3) 0.3581(2) 0.0190(8) Uani 1 1 d . C60 C 0.8050(3) 0.4577(3) 0.7555(3) 0.0209(8) Uani 1 1 d . C70 C 0.9736(3) 0.8291(3) 0.7429(3) 0.0232(9) Uani 1 1 d . C69 C 0.9053(3) 0.7649(3) 0.7554(3) 0.0199(8) Uani 1 1 d . C67 C 0.8763(3) 0.5365(3) 0.7678(3) 0.0204(8) Uani 1 1 d . C13 C 1.0156(3) 0.0766(3) 0.4324(3) 0.0207(8) Uani 1 1 d . C71 C 0.9434(3) 0.8740(3) 0.6760(3) 0.0230(9) Uani 1 1 d . C35 C 0.5594(3) -0.1938(3) 0.2520(3) 0.0185(8) Uani 1 1 d . H35 H 0.553126 -0.263930 0.218165 0.022 Uiso 1 1 calc R C61 C 0.7239(3) 0.4839(3) 0.7902(3) 0.0219(8) Uani 1 1 d . H61 H 0.675312 0.432465 0.781189 0.026 Uiso 1 1 calc R C14 C 1.0083(3) 0.1495(3) 0.3948(3) 0.0273(9) Uani 1 1 d . C37 C 0.4606(3) -0.1753(3) 0.1116(3) 0.0244(9) Uani 1 1 d . C15 C 1.0329(3) 0.1330(3) 0.3150(3) 0.0364(11) Uani 1 1 d . H15 H 1.024958 0.183566 0.292712 0.044 Uiso 1 1 calc R C4 C 0.8590(3) -0.3327(3) 0.2205(3) 0.0255(9) Uani 1 1 d . C17 C 1.0915(5) 0.0235(4) 0.1764(4) 0.0665(19) Uani 1 1 d . C18 C 1.2002(6) 0.0003(7) 0.1852(5) 0.107(3) Uani 1 1 d . H18A H 1.242991 0.053711 0.237628 0.160 Uiso 1 1 calc GR H18B H 1.219600 -0.003265 0.132781 0.160 Uiso 1 1 calc GR H18C H 1.205798 -0.063917 0.190755 0.160 Uiso 1 1 calc GR C20 C 1.0230(6) -0.0666(7) 0.1037(5) 0.099(3) Uani 1 1 d . H20A H 1.039335 -0.127604 0.112441 0.148 Uiso 1 1 calc GR H20B H 1.030408 -0.072880 0.046294 0.148 Uiso 1 1 calc GR H20C H 0.955332 -0.057263 0.105811 0.148 Uiso 1 1 calc GR C29 C 0.7418(6) 0.2954(7) 0.1561(5) 0.115(3) Uani 1 1 d . H29A H 0.793679 0.351798 0.190634 0.172 Uiso 1 1 calc GR H29B H 0.712397 0.297493 0.098883 0.172 Uiso 1 1 calc GR H29C H 0.769541 0.232219 0.147049 0.172 Uiso 1 1 calc GR C28 C 0.6475(8) 0.4119(6) 0.2402(5) 0.118(4) Uani 1 1 d . H28A H 0.595344 0.421500 0.270405 0.177 Uiso 1 1 calc GR H28B H 0.628840 0.432309 0.190874 0.177 Uiso 1 1 calc GR H28C H 0.708062 0.452704 0.281645 0.177 Uiso 1 1 calc GR C19 C 1.0806(10) 0.1105(7) 0.1513(7) 0.168(6) Uani 1 1 d . H19A H 1.015275 0.130807 0.152163 0.251 Uiso 1 1 calc GR H19B H 1.089089 0.091454 0.091897 0.251 Uiso 1 1 calc GR H19C H 1.130072 0.166540 0.193197 0.251 Uiso 1 1 calc GR Zn2 Zn 0.98572(3) -0.00214(3) 0.57994(3) 0.02008(11) Uani 1 1 d . O1 O 0.86434(17) 0.08134(18) 0.61618(16) 0.0194(6) Uani 1 1 d . O20 O 0.6535(2) 0.1077(2) 0.65780(18) 0.0260(6) Uani 1 1 d . O22 O 0.5313(2) 0.2003(2) 0.74122(19) 0.0274(6) Uani 1 1 d . H22 H 0.569238 0.191034 0.708780 0.041 Uiso 1 1 calc GR O21 O 0.68877(18) -0.0462(2) 0.65071(17) 0.0217(6) Uani 1 1 d . C42 C 0.5321(3) 0.1241(3) 0.7711(3) 0.0214(9) Uani 1 1 d . C41 C 0.6476(3) 0.0335(3) 0.6812(3) 0.0209(9) Uani 1 1 d . C49 C 0.4692(3) 0.1282(3) 0.8273(3) 0.0209(8) Uani 1 1 d . C43 C 0.5883(3) 0.0422(3) 0.7448(3) 0.0228(9) Uani 1 1 d . C44 C 0.5835(3) -0.0312(3) 0.7799(3) 0.0262(9) Uani 1 1 d . H44 H 0.620151 -0.085988 0.762893 0.031 Uiso 1 1 calc R C47 C 0.4019(3) 0.0577(4) 0.9217(3) 0.0344(10) Uani 1 1 d . H47A H 0.396302 0.127915 0.956370 0.052 Uiso 1 1 calc GR H47B H 0.429714 0.025690 0.961400 0.052 Uiso 1 1 calc GR H47C H 0.337065 0.022537 0.885379 0.052 Uiso 1 1 calc GR C48 C 0.4684(3) 0.0532(3) 0.8623(3) 0.0250(9) Uani 1 1 d . C45 C 0.5277(3) -0.0266(3) 0.8380(3) 0.0295(10) Uani 1 1 d . C46 C 0.5268(4) -0.1086(4) 0.8742(4) 0.0562(16) Uani 1 1 d . H46A H 0.551315 -0.167823 0.837051 0.084 Uiso 1 1 calc GR H46B H 0.459804 -0.126981 0.873783 0.084 Uiso 1 1 calc GR H46C H 0.568616 -0.083128 0.934605 0.084 Uiso 1 1 calc GR O23 O 0.27828(19) 0.06187(19) 0.73593(19) 0.0258(6) Uani 1 1 d . H23 H 0.219371 0.046809 0.707605 0.039 Uiso 1 1 calc GR C51 C 0.2983(3) 0.1651(3) 0.7827(2) 0.0195(8) Uani 1 1 d . C50 C 0.3955(3) 0.2031(3) 0.8355(3) 0.0239(9) Uani 1 1 d . C55 C 0.3480(3) 0.3760(3) 0.8800(3) 0.0345(11) Uani 1 1 d . C56 C 0.4205(3) 0.3094(3) 0.8855(3) 0.0256(9) Uani 1 1 d . C52 C 0.2263(3) 0.2302(3) 0.7745(3) 0.0246(9) Uani 1 1 d . C57 C 0.5259(3) 0.3512(4) 0.9413(3) 0.0376(11) Uani 1 1 d . H57A H 0.558416 0.298312 0.954666 0.056 Uiso 1 1 calc GR H57B H 0.525220 0.407180 0.996340 0.056 Uiso 1 1 calc GR H57C H 0.561334 0.374786 0.908448 0.056 Uiso 1 1 calc GR C54 C 0.2543(3) 0.3354(3) 0.8242(3) 0.0302(10) Uani 1 1 d . H54 H 0.207455 0.379743 0.819072 0.036 Uiso 1 1 calc R C58 C 0.3736(4) 0.4885(4) 0.9346(4) 0.0570(15) Uani 1 1 d . H58A H 0.382613 0.502494 0.997072 0.085 Uiso 1 1 calc GR H58B H 0.320585 0.523578 0.915744 0.085 Uiso 1 1 calc GR H58C H 0.434233 0.511901 0.926215 0.085 Uiso 1 1 calc GR O26 O 0.8884(3) 0.1426(3) 0.7930(3) 0.0606(10) Uiso 1 1 d . N2 N 0.8244(3) 0.1274(3) 0.9001(3) 0.0459(10) Uiso 1 1 d . C80 C 0.8708(4) 0.0961(4) 0.8351(4) 0.0502(13) Uiso 1 1 d . H80 H 0.891701 0.031508 0.820801 0.060 Uiso 1 1 calc R C81 C 0.7866(5) 0.2224(5) 0.9234(5) 0.0726(18) Uiso 1 1 d . H81A H 0.825573 0.269063 0.981713 0.109 Uiso 1 1 calc GR H81B H 0.718463 0.213168 0.924576 0.109 Uiso 1 1 calc GR H81C H 0.790112 0.249604 0.879764 0.109 Uiso 1 1 calc GR C82 C 0.8141(6) 0.0654(6) 0.9490(6) 0.097(2) Uiso 1 1 d . H82A H 0.840458 0.002074 0.923672 0.146 Uiso 1 1 calc GR H82B H 0.744896 0.051565 0.944949 0.146 Uiso 1 1 calc GR H82C H 0.850254 0.101404 1.010988 0.146 Uiso 1 1 calc GR C30 C 0.5738(7) 0.2292(9) 0.1382(6) 0.170(6) Uani 1 1 d . H30A H 0.586196 0.160225 0.128477 0.255 Uiso 1 1 calc GR H30B H 0.562623 0.237138 0.082400 0.255 Uiso 1 1 calc GR H30C H 0.515827 0.243383 0.160659 0.255 Uiso 1 1 calc GR Zn1 Zn 0.77305(3) -0.07099(3) 0.56163(3) 0.01828(11) Uani 1 1 d . O24 O 0.10457(19) 0.0932(2) 0.67565(18) 0.0262(6) Uani 1 1 d . O25 O 0.06853(19) 0.2515(2) 0.69527(19) 0.0263(6) Uani 1 1 d . C53 C 0.1241(3) 0.1912(3) 0.7102(3) 0.0273(10) Uani 1 1 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 Zn4 0.0214(2) 0.0175(2) 0.0164(3) 0.0064(2) 0.00721(19) -0.00286(19) Zn3 0.0214(2) 0.0170(2) 0.0215(3) 0.0065(2) 0.0089(2) -0.0006(2) S005 0.0185(5) 0.0165(5) 0.0202(5) 0.0075(4) 0.0045(4) -0.0031(4) S006 0.0246(5) 0.0208(5) 0.0199(5) 0.0080(4) 0.0066(4) 0.0035(4) S007 0.0194(5) 0.0193(5) 0.0299(6) 0.0061(5) 0.0083(4) -0.0014(4) S008 0.0345(6) 0.0203(5) 0.0296(6) 0.0110(5) 0.0176(5) -0.0005(5) O3 0.0193(13) 0.0169(14) 0.0214(15) 0.0016(12) 0.0059(11) -0.0046(11) O14 0.0292(15) 0.0191(14) 0.0294(17) 0.0068(13) 0.0137(13) -0.0040(13) O4 0.0259(14) 0.0193(14) 0.0227(15) 0.0096(12) 0.0115(12) 0.0000(12) O15 0.0217(14) 0.0202(14) 0.0289(16) 0.0042(13) 0.0104(12) -0.0027(12) O10 0.0215(13) 0.0199(14) 0.0219(15) 0.0102(12) 0.0043(11) -0.0040(11) O9 0.0265(15) 0.0299(16) 0.0363(18) 0.0072(14) 0.0120(13) 0.0014(13) O7 0.0476(18) 0.0294(16) 0.046(2) 0.0181(15) 0.0293(16) 0.0016(14) O13 0.0270(15) 0.0306(16) 0.0290(17) 0.0122(14) 0.0016(12) 0.0079(13) O8 0.0214(14) 0.0250(15) 0.0269(16) 0.0067(13) 0.0063(12) 0.0014(12) O19 0.0243(15) 0.0279(16) 0.0372(18) 0.0194(15) -0.0022(13) -0.0050(13) O11 0.0244(14) 0.0168(14) 0.0253(16) 0.0036(12) 0.0031(12) -0.0041(12) O16 0.0245(14) 0.0185(14) 0.0365(18) 0.0048(14) 0.0146(13) -0.0003(12) O6 0.0324(15) 0.0221(15) 0.0300(17) 0.0104(13) 0.0151(13) -0.0053(12) O12 0.0293(15) 0.0256(15) 0.0198(15) 0.0070(13) 0.0103(12) 0.0043(12) O17 0.0226(14) 0.0343(17) 0.0276(17) 0.0197(14) -0.0022(12) -0.0036(13) O18 0.0208(14) 0.0312(16) 0.0304(17) 0.0188(14) 0.0047(12) 0.0003(12) O2 0.0220(13) 0.0150(13) 0.0124(14) 0.0007(11) 0.0010(11) -0.0031(11) O5 0.0270(14) 0.0262(15) 0.0243(16) 0.0172(13) 0.0124(12) 0.0026(12) N034 0.145(6) 0.097(5) 0.090(5) 0.052(4) 0.010(4) 0.041(5) C59 0.032(2) 0.017(2) 0.019(2) 0.0075(18) 0.0100(18) -0.0024(19) C26 0.046(3) 0.024(2) 0.025(2) 0.015(2) 0.007(2) -0.001(2) C6 0.024(2) 0.020(2) 0.029(2) 0.0101(19) 0.0065(18) -0.0006(17) C3 0.0196(19) 0.022(2) 0.018(2) 0.0051(18) 0.0007(16) -0.0032(17) C77 0.024(2) 0.0159(19) 0.016(2) 0.0060(17) 0.0043(16) -0.0034(16) C12 0.025(2) 0.021(2) 0.034(3) 0.009(2) 0.0109(19) -0.0042(18) C24 0.040(2) 0.016(2) 0.018(2) 0.0081(18) 0.0082(18) 0.0031(18) C72 0.028(2) 0.031(2) 0.029(3) 0.014(2) 0.0006(19) -0.0123(19) C36 0.0154(18) 0.027(2) 0.022(2) 0.0102(19) 0.0041(16) 0.0004(17) C22 0.040(2) 0.017(2) 0.023(2) 0.0063(18) 0.0120(19) 0.0042(19) C64 0.030(2) 0.019(2) 0.020(2) 0.0056(18) 0.0069(17) 0.0016(18) C31 0.0202(19) 0.028(2) 0.019(2) 0.0131(19) 0.0071(16) 0.0067(17) C1 0.0234(19) 0.0131(19) 0.019(2) 0.0066(17) 0.0065(16) -0.0009(16) C2 0.0204(19) 0.016(2) 0.027(2) 0.0120(18) 0.0073(17) 0.0016(16) C21 0.049(3) 0.021(2) 0.026(2) 0.013(2) 0.014(2) 0.000(2) C23 0.029(2) 0.0152(19) 0.015(2) 0.0038(17) 0.0122(17) 0.0002(17) C66 0.0213(19) 0.0152(19) 0.017(2) 0.0064(17) 0.0027(16) -0.0026(16) C5 0.027(2) 0.026(2) 0.021(2) 0.0094(19) 0.0122(17) 0.0008(18) C62 0.030(2) 0.025(2) 0.019(2) 0.0065(19) 0.0127(18) 0.0037(18) C33 0.0141(18) 0.022(2) 0.011(2) 0.0038(17) 0.0054(15) -0.0046(16) C34 0.0192(19) 0.021(2) 0.020(2) 0.0112(18) 0.0078(16) -0.0007(17) C25 0.045(3) 0.017(2) 0.022(2) 0.0039(19) 0.011(2) 0.0040(19) C75 0.024(2) 0.025(2) 0.025(2) 0.0114(19) 0.0002(17) -0.0026(18) C73 0.032(2) 0.043(3) 0.034(3) 0.022(2) -0.005(2) -0.014(2) C39 0.031(2) 0.030(2) 0.025(2) 0.012(2) -0.0021(18) -0.0008(19) C40 0.033(2) 0.039(3) 0.025(2) 0.009(2) 0.0082(19) 0.007(2) C16 0.065(3) 0.040(3) 0.053(3) 0.022(3) 0.045(3) 0.012(3) C65 0.034(2) 0.021(2) 0.036(3) 0.005(2) 0.014(2) 0.0069(19) C78 0.039(3) 0.042(3) 0.044(3) 0.015(3) 0.013(2) -0.004(2) C27 0.062(3) 0.040(3) 0.030(3) 0.022(2) 0.011(2) -0.001(3) C38 0.031(2) 0.034(2) 0.024(2) 0.014(2) 0.0035(18) -0.0095(19) C7 0.039(3) 0.033(3) 0.024(2) 0.001(2) 0.012(2) -0.011(2) C10 0.066(4) 0.071(4) 0.024(3) 0.013(3) 0.005(2) -0.035(3) C8 0.044(3) 0.046(3) 0.028(3) 0.002(2) 0.011(2) -0.012(2) C79 0.059(3) 0.046(3) 0.056(4) 0.027(3) 0.016(3) 0.011(3) C63 0.040(3) 0.036(3) 0.054(3) 0.019(2) 0.030(2) 0.013(2) C74 0.034(3) 0.082(4) 0.067(4) 0.056(4) -0.018(3) -0.023(3) C9 0.057(3) 0.044(3) 0.040(3) 0.000(3) 0.029(3) 0.008(3) C11 0.037(2) 0.034(3) 0.042(3) 0.012(2) 0.029(2) 0.007(2) C76 0.031(2) 0.037(3) 0.030(3) 0.017(2) -0.0041(19) -0.013(2) C32 0.0156(18) 0.025(2) 0.018(2) 0.0088(18) 0.0063(16) -0.0015(16) C60 0.026(2) 0.021(2) 0.017(2) 0.0097(18) 0.0062(17) 0.0018(17) C70 0.028(2) 0.018(2) 0.018(2) 0.0048(17) 0.0016(17) -0.0038(17) C69 0.021(2) 0.0158(19) 0.020(2) 0.0045(17) 0.0048(16) -0.0026(16) C67 0.0164(18) 0.025(2) 0.022(2) 0.0139(18) 0.0014(16) 0.0020(17) C13 0.0171(19) 0.023(2) 0.023(2) 0.0054(18) 0.0140(17) -0.0020(17) C71 0.024(2) 0.021(2) 0.024(2) 0.0119(19) 0.0008(18) 0.0004(18) C35 0.0151(18) 0.0172(19) 0.019(2) 0.0041(17) 0.0037(16) -0.0014(16) C61 0.0212(19) 0.025(2) 0.017(2) 0.0054(18) 0.0069(16) -0.0041(17) C14 0.031(2) 0.024(2) 0.033(3) 0.010(2) 0.0225(19) 0.0032(19) C37 0.027(2) 0.023(2) 0.018(2) 0.0045(18) 0.0029(17) -0.0079(17) C15 0.049(3) 0.036(3) 0.047(3) 0.028(2) 0.034(2) 0.014(2) C4 0.028(2) 0.024(2) 0.020(2) 0.0052(19) 0.0061(18) -0.0050(18) C17 0.115(5) 0.052(3) 0.069(4) 0.029(3) 0.081(4) 0.026(4) C18 0.104(6) 0.164(8) 0.085(6) 0.055(6) 0.075(5) 0.039(6) C20 0.114(6) 0.131(7) 0.052(5) 0.026(5) 0.042(4) 0.005(5) C29 0.150(7) 0.188(9) 0.082(6) 0.109(7) 0.069(5) 0.104(7) C28 0.236(11) 0.094(6) 0.070(5) 0.060(5) 0.071(6) 0.103(7) C19 0.341(16) 0.146(8) 0.136(8) 0.105(8) 0.193(11) 0.124(10) Zn2 0.0193(2) 0.0176(2) 0.0211(3) 0.0073(2) 0.0029(2) -0.0043(2) O1 0.0192(13) 0.0151(13) 0.0192(14) 0.0024(12) 0.0049(12) -0.0070(11) O20 0.0339(15) 0.0218(15) 0.0286(16) 0.0110(13) 0.0188(13) -0.0025(12) O22 0.0391(17) 0.0219(15) 0.0300(17) 0.0125(13) 0.0217(13) 0.0036(13) O21 0.0197(13) 0.0270(15) 0.0251(15) 0.0157(13) 0.0095(11) 0.0006(12) C42 0.0207(19) 0.022(2) 0.020(2) 0.0094(18) 0.0031(16) -0.0070(17) C41 0.0148(19) 0.027(2) 0.017(2) 0.0092(19) -0.0020(16) -0.0077(18) C49 0.0136(18) 0.029(2) 0.019(2) 0.0099(18) 0.0016(16) -0.0043(17) C43 0.021(2) 0.029(2) 0.016(2) 0.0103(18) 0.0007(16) -0.0085(17) C44 0.026(2) 0.034(2) 0.029(2) 0.021(2) 0.0111(18) 0.0047(19) C47 0.033(2) 0.044(3) 0.039(3) 0.026(2) 0.019(2) 0.003(2) C48 0.0178(19) 0.036(2) 0.022(2) 0.014(2) 0.0048(17) -0.0039(18) C45 0.021(2) 0.042(3) 0.037(3) 0.027(2) 0.0101(19) 0.006(2) C46 0.060(3) 0.076(4) 0.082(4) 0.069(4) 0.044(3) 0.027(3) O23 0.0221(14) 0.0162(14) 0.0290(17) 0.0047(13) -0.0032(12) -0.0056(12) C51 0.0187(19) 0.015(2) 0.016(2) -0.0015(17) 0.0039(16) -0.0074(16) C50 0.022(2) 0.026(2) 0.025(2) 0.0117(19) 0.0064(17) -0.0020(17) C55 0.030(2) 0.017(2) 0.040(3) -0.003(2) 0.005(2) -0.0044(19) C56 0.025(2) 0.027(2) 0.018(2) 0.0026(19) 0.0047(17) -0.0069(18) C52 0.021(2) 0.022(2) 0.028(2) 0.0057(19) 0.0094(17) -0.0046(17) C57 0.026(2) 0.041(3) 0.039(3) 0.014(2) 0.001(2) -0.008(2) C54 0.029(2) 0.015(2) 0.037(3) 0.002(2) 0.008(2) 0.0043(18) C58 0.042(3) 0.032(3) 0.069(4) 0.000(3) 0.000(3) -0.001(2) C30 0.159(8) 0.241(12) 0.118(8) 0.155(9) -0.082(7) -0.104(9) Zn1 0.0187(2) 0.0191(2) 0.0170(3) 0.0083(2) 0.00349(19) -0.00221(19) O24 0.0227(14) 0.0181(15) 0.0273(16) 0.0039(13) -0.0023(12) -0.0081(12) O25 0.0201(14) 0.0216(15) 0.0323(17) 0.0083(13) 0.0024(12) 0.0054(13) C53 0.027(2) 0.024(2) 0.024(2) 0.002(2) 0.0095(18) -0.007(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0010 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1080 0.1050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.3420 1.2610 '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 Zn3 Zn4 Zn1 91.327(15) . . O14 Zn4 Zn3 82.16(7) . . O14 Zn4 O12 86.17(10) . . O14 Zn4 O2 167.21(10) . . O14 Zn4 O5 96.89(10) . . O14 Zn4 O1 106.56(10) . . O14 Zn4 Zn1 141.21(8) . . O12 Zn4 Zn3 130.59(7) . . O12 Zn4 O1 165.45(10) . . O12 Zn4 Zn1 124.69(7) . . O2 Zn4 Zn3 110.58(7) . . O2 Zn4 O12 84.50(10) . . O2 Zn4 O1 83.89(9) . . O2 Zn4 Zn1 43.12(7) . . O5 Zn4 Zn3 45.93(7) . . O5 Zn4 O12 88.72(10) . . O5 Zn4 O2 91.64(10) . . O5 Zn4 O1 82.89(9) . . O5 Zn4 Zn1 105.75(7) . . O1 Zn4 Zn3 47.30(6) . . O1 Zn4 Zn1 47.70(6) . . O20 Zn4 Zn3 134.98(8) . . O20 Zn4 O14 82.21(11) . . O20 Zn4 O12 89.95(11) . . O20 Zn4 O2 89.04(10) . . O20 Zn4 O5 178.44(10) . . O20 Zn4 O1 98.58(10) . . O20 Zn4 Zn1 75.69(8) . . O4 Zn3 Zn4 107.69(7) . . O4 Zn3 O6 86.93(10) . . O4 Zn3 O5 88.74(10) . . O4 Zn3 Zn2 45.22(7) . . O4 Zn3 O1 83.51(9) . . O15 Zn3 Zn4 76.04(7) . . O15 Zn3 O4 173.90(10) . . O15 Zn3 O6 86.97(11) . . O15 Zn3 O5 90.82(10) . . O15 Zn3 Zn2 140.58(8) . . O15 Zn3 O1 102.43(10) . . O15 Zn3 O25 83.49(11) . 1_655 O6 Zn3 Zn4 126.56(8) . . O6 Zn3 O5 86.45(10) . . O6 Zn3 Zn2 129.66(8) . . O6 Zn3 O1 164.33(10) . . O5 Zn3 Zn4 44.59(6) . . O5 Zn3 Zn2 103.83(7) . . O5 Zn3 O1 80.96(9) . . Zn2 Zn3 Zn4 89.014(15) . . O1 Zn3 Zn4 46.34(6) . . O1 Zn3 Zn2 46.32(6) . . O25 Zn3 Zn4 136.69(8) 1_655 . O25 Zn3 O4 96.49(11) 1_655 . O25 Zn3 O6 89.23(11) 1_655 . O25 Zn3 O5 173.04(10) 1_655 . O25 Zn3 Zn2 83.13(7) 1_655 . O25 Zn3 O1 104.14(10) 1_655 . O10 S005 C2 110.42(17) . . O10 S005 C34 109.86(17) . . O11 S005 O10 116.05(15) . . O11 S005 C2 108.28(17) . . O11 S005 C34 107.31(16) . . C34 S005 C2 104.22(17) . . O13 S006 O12 116.65(16) . . O13 S006 C24 107.79(17) . . O13 S006 C32 107.78(17) . . O12 S006 C24 110.09(18) . . O12 S006 C32 109.27(17) . . C24 S006 C32 104.57(17) . . O9 S007 O8 116.02(17) . . O9 S007 C6 107.78(18) . . O9 S007 C12 107.51(18) . . O8 S007 C6 109.71(18) . . O8 S007 C12 110.38(18) . . C6 S007 C12 104.82(19) . . O7 S008 O6 116.59(18) . . O7 S008 C22 107.35(19) . . O7 S008 C14 107.21(18) . . O6 S008 C22 109.01(18) . . O6 S008 C14 108.86(18) . . C22 S008 C14 107.48(19) . . C1 O3 Zn2 133.6(2) . . C1 O3 Zn1 134.5(2) . . Zn2 O3 Zn1 90.48(10) . . C59 O14 Zn4 123.9(2) . . Zn3 O4 Zn2 91.10(10) . . C13 O4 Zn3 133.4(2) . . C13 O4 Zn2 135.4(2) . . C59 O15 Zn3 133.3(2) . . S005 O10 Zn1 121.01(14) . . S007 O8 Zn2 121.27(15) . . C71 O19 Zn2 126.6(2) . 1_565 C67 O16 H16 109.5 . . S008 O6 Zn3 121.34(16) . . S006 O12 Zn4 120.34(15) . . C69 O17 H17 109.5 . . C71 O18 Zn1 130.9(2) . 1_565 C33 O2 Zn4 132.9(2) . . C33 O2 Zn1 133.6(2) . . Zn1 O2 Zn4 92.73(10) . . Zn4 O5 Zn3 89.48(9) . . C23 O5 Zn4 132.2(2) . . C23 O5 Zn3 133.1(2) . . O14 C59 O15 123.9(3) . . O14 C59 C60 119.3(3) . . O15 C59 C60 116.9(3) . . C21 C26 C27 122.8(4) . . C25 C26 C21 116.5(4) . . C25 C26 C27 120.7(4) . . C1 C6 S007 123.2(3) . . C5 C6 S007 114.5(3) . . C5 C6 C1 122.1(4) . . C2 C3 H3 119.0 . . C4 C3 H3 119.0 . . C4 C3 C2 122.0(4) . . C75 C77 C66 122.5(3) . . C75 C77 C69 120.2(3) . . C69 C77 C66 116.9(3) . . C11 C12 S007 114.6(3) . . C11 C12 C13 122.2(4) . . C13 C12 S007 123.0(3) . . C23 C24 S006 121.7(3) . . C25 C24 S006 115.0(3) . . C25 C24 C23 122.8(4) . . C73 C72 H72 118.6 . . C73 C72 C70 122.7(4) . . C70 C72 H72 118.6 . . C31 C36 C37 122.3(3) . . C35 C36 C31 115.7(3) . . C35 C36 C37 122.0(4) . . C21 C22 S008 115.1(3) . . C21 C22 C23 121.7(4) . . C23 C22 S008 123.2(3) . . C66 C64 C65 119.1(3) . . C62 C64 C66 120.5(3) . . C62 C64 C65 120.4(3) . . C36 C31 H31 119.3 . . C36 C31 C32 121.3(4) . . C32 C31 H31 119.3 . . O3 C1 C6 123.1(3) . . O3 C1 C2 123.6(3) . . C2 C1 C6 113.4(3) . . C3 C2 S005 114.5(3) . . C3 C2 C1 123.5(3) . . C1 C2 S005 121.6(3) . . C26 C21 C22 122.3(4) . . C26 C21 H21 118.8 . . C22 C21 H21 118.8 . . O5 C23 C24 123.6(3) . . O5 C23 C22 121.8(3) . . C24 C23 C22 114.5(3) . . C64 C66 C77 122.9(3) . . C67 C66 C77 117.4(3) . . C67 C66 C64 119.6(3) . . C6 C5 H5 118.8 . . C6 C5 C4 122.3(4) . . C4 C5 H5 118.8 . . C64 C62 C63 123.0(4) . . C64 C62 C61 119.2(3) . . C61 C62 C63 117.8(4) . . O2 C33 C34 123.7(3) . . O2 C33 C32 122.8(3) . . C32 C33 C34 113.5(3) . . C33 C34 S005 123.4(3) . . C35 C34 S005 113.6(3) . . C35 C34 C33 122.7(3) . . C26 C25 C24 122.1(4) . . C26 C25 H25 119.0 . . C24 C25 H25 119.0 . . C77 C75 C73 119.7(3) . . C77 C75 C76 120.9(4) . . C73 C75 C76 119.3(3) . . C72 C73 C75 119.2(4) . . C72 C73 C74 120.4(4) . . C75 C73 C74 120.4(4) . . H39A C39 H39B 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . C37 C39 H39A 109.5 . . C37 C39 H39B 109.5 . . C37 C39 H39C 109.5 . . H40A C40 H40B 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C37 C40 H40A 109.5 . . C37 C40 H40B 109.5 . . C37 C40 H40C 109.5 . . C11 C16 C17 121.2(4) . . C15 C16 C11 115.9(4) . . C15 C16 C17 122.9(4) . . C64 C65 H65A 109.5 . . C64 C65 H65B 109.5 . . C64 C65 H65C 109.5 . . H65A C65 H65B 109.5 . . H65A C65 H65C 109.5 . . H65B C65 H65C 109.5 . . H78A C78 H78B 109.5 . . H78A C78 H78C 109.5 . . H78B C78 H78C 109.5 . . C79 C78 H78A 109.5 . . C79 C78 H78B 109.5 . . C79 C78 H78C 109.5 . . C29 C27 C26 110.2(4) . . C29 C27 C30 105.7(7) . . C28 C27 C26 109.8(4) . . C28 C27 C29 105.1(6) . . C28 C27 C30 115.4(7) . . C30 C27 C26 110.4(4) . . H38A C38 H38B 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . C37 C38 H38A 109.5 . . C37 C38 H38B 109.5 . . C37 C38 H38C 109.5 . . C10 C7 C9 110.0(4) . . C10 C7 C4 108.5(4) . . C8 C7 C10 108.0(4) . . C8 C7 C9 109.6(4) . . C8 C7 C4 111.1(4) . . C4 C7 C9 109.5(4) . . C7 C10 H10A 109.5 . . C7 C10 H10B 109.5 . . C7 C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C7 C8 H8A 109.5 . . C7 C8 H8B 109.5 . . C7 C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . N034 C79 C78 178.2(7) . . C62 C63 H63A 109.5 . . C62 C63 H63B 109.5 . . C62 C63 H63C 109.5 . . H63A C63 H63B 109.5 . . H63A C63 H63C 109.5 . . H63B C63 H63C 109.5 . . C73 C74 H74A 109.5 . . C73 C74 H74B 109.5 . . C73 C74 H74C 109.5 . . H74A C74 H74B 109.5 . . H74A C74 H74C 109.5 . . H74B C74 H74C 109.5 . . C7 C9 H9A 109.5 . . C7 C9 H9B 109.5 . . C7 C9 H9C 109.5 . . H9A C9 H9B 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C12 C11 C16 122.2(4) . . C12 C11 H11 118.9 . . C16 C11 H11 118.9 . . C75 C76 H76A 109.5 . . C75 C76 H76B 109.5 . . C75 C76 H76C 109.5 . . H76A C76 H76B 109.5 . . H76A C76 H76C 109.5 . . H76B C76 H76C 109.5 . . C31 C32 S006 112.0(3) . . C33 C32 S006 124.4(3) . . C33 C32 C31 123.6(4) . . C67 C60 C59 120.5(3) . . C61 C60 C59 120.7(3) . . C61 C60 C67 118.5(4) . . C72 C70 C69 117.8(3) . . C72 C70 C71 120.4(3) . . C69 C70 C71 121.7(3) . . O17 C69 C77 117.6(3) . . O17 C69 C70 122.1(3) . . C77 C69 C70 120.2(3) . . O16 C67 C66 117.1(3) . . O16 C67 C60 122.1(3) . . C66 C67 C60 120.8(3) . . O4 C13 C12 121.6(3) . . O4 C13 C14 124.2(3) . . C14 C13 C12 114.2(4) . . O19 C71 O18 123.6(3) . . O19 C71 C70 119.1(3) . . O18 C71 C70 117.3(3) . . C36 C35 C34 122.8(4) . . C36 C35 H35 118.6 . . C34 C35 H35 118.6 . . C62 C61 H61 119.3 . . C60 C61 C62 121.4(4) . . C60 C61 H61 119.3 . . C13 C14 S008 123.1(3) . . C15 C14 S008 114.2(3) . . C15 C14 C13 122.6(4) . . C36 C37 C39 109.1(3) . . C36 C37 C40 109.6(3) . . C40 C37 C39 109.2(3) . . C38 C37 C36 112.0(3) . . C38 C37 C39 109.9(3) . . C38 C37 C40 107.1(3) . . C16 C15 C14 122.7(4) . . C16 C15 H15 118.7 . . C14 C15 H15 118.7 . . C3 C4 C5 116.3(4) . . C3 C4 C7 124.0(4) . . C5 C4 C7 119.7(3) . . C18 C17 C16 107.6(5) . . C20 C17 C16 109.9(5) . . C20 C17 C18 109.7(6) . . C19 C17 C16 112.8(5) . . C19 C17 C18 108.5(7) . . C19 C17 C20 108.4(8) . . C17 C18 H18A 109.5 . . C17 C18 H18B 109.5 . . C17 C18 H18C 109.5 . . H18A C18 H18B 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C17 C20 H20A 109.5 . . C17 C20 H20B 109.5 . . C17 C20 H20C 109.5 . . H20A C20 H20B 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C27 C29 H29A 109.5 . . C27 C29 H29B 109.5 . . C27 C29 H29C 109.5 . . H29A C29 H29B 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C27 C28 H28A 109.5 . . C27 C28 H28B 109.5 . . C27 C28 H28C 109.5 . . H28A C28 H28B 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C17 C19 H19A 109.5 . . C17 C19 H19B 109.5 . . C17 C19 H19C 109.5 . . H19A C19 H19B 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . Zn3 Zn2 Zn1 91.734(16) . . O3 Zn2 Zn3 107.47(7) . . O3 Zn2 O4 91.33(10) . . O3 Zn2 O8 87.34(10) . . O3 Zn2 O1 83.78(9) . . O3 Zn2 Zn1 45.43(7) . . O4 Zn2 Zn3 43.68(7) . . O4 Zn2 O1 83.26(9) . . O4 Zn2 Zn1 109.12(7) . . O8 Zn2 Zn3 125.55(7) . . O8 Zn2 O4 85.30(10) . . O8 Zn2 O1 165.33(10) . . O8 Zn2 Zn1 129.13(7) . . O19 Zn2 Zn3 135.77(9) 1_545 . O19 Zn2 O3 97.63(11) 1_545 . O19 Zn2 O4 170.00(10) 1_545 . O19 Zn2 O8 90.66(11) 1_545 . O19 Zn2 O1 102.05(11) 1_545 . O19 Zn2 Zn1 80.49(8) 1_545 . O19 Zn2 O24 81.83(11) 1_545 1_655 O1 Zn2 Zn3 47.56(6) . . O1 Zn2 Zn1 47.85(6) . . O24 Zn2 Zn3 75.96(7) 1_655 . O24 Zn2 O3 175.05(11) 1_655 . O24 Zn2 O4 88.86(10) 1_655 . O24 Zn2 O8 87.75(11) 1_655 . O24 Zn2 O1 101.14(10) 1_655 . O24 Zn2 Zn1 138.88(8) 1_655 . Zn4 O1 Zn3 86.36(9) . . Zn4 O1 Zn1 86.48(8) . . Zn3 O1 Zn1 151.04(12) . . Zn2 O1 Zn4 150.49(13) . . Zn2 O1 Zn3 86.12(9) . . Zn2 O1 Zn1 86.44(9) . . C41 O20 Zn4 134.5(3) . . C42 O22 H22 109.5 . . C41 O21 Zn1 125.1(2) . . O22 C42 C49 116.6(3) . . O22 C42 C43 122.6(3) . . C43 C42 C49 120.7(3) . . O20 C41 C43 117.2(4) . . O21 C41 O20 122.8(3) . . O21 C41 C43 120.0(3) . . C42 C49 C50 117.5(3) . . C48 C49 C42 119.5(4) . . C48 C49 C50 122.4(3) . . C42 C43 C41 120.9(3) . . C44 C43 C42 117.5(4) . . C44 C43 C41 121.5(4) . . C43 C44 H44 118.4 . . C45 C44 C43 123.2(4) . . C45 C44 H44 118.4 . . H47A C47 H47B 109.5 . . H47A C47 H47C 109.5 . . H47B C47 H47C 109.5 . . C48 C47 H47A 109.5 . . C48 C47 H47B 109.5 . . C48 C47 H47C 109.5 . . C49 C48 C47 119.3(4) . . C49 C48 C45 119.2(4) . . C45 C48 C47 121.4(4) . . C44 C45 C48 119.8(4) . . C44 C45 C46 120.3(4) . . C48 C45 C46 119.9(4) . . C45 C46 H46A 109.5 . . C45 C46 H46B 109.5 . . C45 C46 H46C 109.5 . . H46A C46 H46B 109.5 . . H46A C46 H46C 109.5 . . H46B C46 H46C 109.5 . . C51 O23 H23 109.5 . . O23 C51 C50 116.6(3) . . O23 C51 C52 121.7(3) . . C50 C51 C52 121.6(4) . . C51 C50 C49 116.6(4) . . C51 C50 C56 119.0(4) . . C56 C50 C49 124.0(4) . . C56 C55 C58 120.1(4) . . C54 C55 C56 118.8(4) . . C54 C55 C58 121.1(4) . . C50 C56 C55 120.0(4) . . C50 C56 C57 119.4(4) . . C55 C56 C57 120.5(4) . . C51 C52 C54 117.6(4) . . C51 C52 C53 122.3(4) . . C54 C52 C53 120.0(4) . . C56 C57 H57A 109.5 . . C56 C57 H57B 109.5 . . C56 C57 H57C 109.5 . . H57A C57 H57B 109.5 . . H57A C57 H57C 109.5 . . H57B C57 H57C 109.5 . . C55 C54 C52 122.8(4) . . C55 C54 H54 118.6 . . C52 C54 H54 118.6 . . C55 C58 H58A 109.5 . . C55 C58 H58B 109.5 . . C55 C58 H58C 109.5 . . H58A C58 H58B 109.5 . . H58A C58 H58C 109.5 . . H58B C58 H58C 109.5 . . C80 N2 C81 120.4(5) . . C80 N2 C82 120.3(5) . . C81 N2 C82 119.3(5) . . O26 C80 N2 126.6(5) . . O26 C80 H80 116.7 . . N2 C80 H80 116.7 . . N2 C81 H81A 109.5 . . N2 C81 H81B 109.5 . . N2 C81 H81C 109.5 . . H81A C81 H81B 109.5 . . H81A C81 H81C 109.5 . . H81B C81 H81C 109.5 . . N2 C82 H82A 109.5 . . N2 C82 H82B 109.5 . . N2 C82 H82C 109.5 . . H82A C82 H82B 109.5 . . H82A C82 H82C 109.5 . . H82B C82 H82C 109.5 . . C27 C30 H30A 109.5 . . C27 C30 H30B 109.5 . . C27 C30 H30C 109.5 . . H30A C30 H30B 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . O3 Zn1 Zn4 104.37(7) . . O3 Zn1 Zn2 44.09(7) . . O3 Zn1 O1 80.81(9) . . O10 Zn1 Zn4 129.00(7) . . O10 Zn1 O3 85.52(10) . . O10 Zn1 Zn2 126.38(7) . . O10 Zn1 O1 162.35(9) . . O18 Zn1 Zn4 139.69(8) 1_545 . O18 Zn1 O3 90.31(10) 1_545 . O18 Zn1 O10 88.81(10) 1_545 . O18 Zn1 O2 174.31(10) 1_545 . O18 Zn1 Zn2 76.87(7) 1_545 . O18 Zn1 O1 102.31(10) 1_545 . O18 Zn1 O21 82.37(10) 1_545 . O2 Zn1 Zn4 44.14(7) . . O2 Zn1 O3 92.27(10) . . O2 Zn1 O10 86.35(9) . . O2 Zn1 Zn2 108.44(7) . . O2 Zn1 O1 83.12(9) . . Zn2 Zn1 Zn4 87.925(15) . . O1 Zn1 Zn4 45.83(6) . . O1 Zn1 Zn2 45.70(6) . . O21 Zn1 Zn4 81.81(7) . . O21 Zn1 O3 172.66(10) . . O21 Zn1 O10 93.68(10) . . O21 Zn1 O2 94.96(10) . . O21 Zn1 Zn2 133.63(8) . . O21 Zn1 O1 101.29(10) . . C53 O24 Zn2 131.5(3) . 1_455 C53 O25 Zn3 122.7(3) . 1_455 O24 C53 C52 113.6(4) . . O25 C53 C52 120.2(4) . . O25 C53 O24 126.2(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn4 Zn3 2.9854(6) . Zn4 O14 2.030(3) . Zn4 O12 2.105(3) . Zn4 O2 2.100(2) . Zn4 O5 2.096(2) . Zn4 O1 2.164(2) . Zn4 O20 2.009(2) . Zn4 Zn1 3.0117(6) . Zn3 O4 2.053(3) . Zn3 O15 1.995(3) . Zn3 O6 2.109(3) . Zn3 O5 2.145(3) . Zn3 Zn2 2.9721(6) . Zn3 O1 2.198(2) . Zn3 O25 2.037(3) 1_655 S005 O10 1.451(3) . S005 O11 1.436(3) . S005 C2 1.774(4) . S005 C34 1.768(4) . S006 O13 1.438(3) . S006 O12 1.451(3) . S006 C24 1.767(4) . S006 C32 1.776(4) . S007 O9 1.425(3) . S007 O8 1.454(3) . S007 C6 1.755(4) . S007 C12 1.764(4) . S008 O7 1.434(3) . S008 O6 1.451(3) . S008 C22 1.759(4) . S008 C14 1.778(4) . O3 C1 1.296(5) . O3 Zn2 2.090(3) . O3 Zn1 2.140(3) . O14 C59 1.247(4) . O4 C13 1.314(5) . O4 Zn2 2.110(2) . O15 C59 1.280(5) . O10 Zn1 2.112(3) . O8 Zn2 2.097(3) . O19 C71 1.255(5) . O19 Zn2 2.017(3) 1_565 O16 H16 0.8200 . O16 C67 1.362(4) . O17 H17 0.8200 . O17 C69 1.340(4) . O18 C71 1.271(5) . O18 Zn1 2.008(2) 1_565 O2 C33 1.302(4) . O2 Zn1 2.061(2) . O5 C23 1.320(5) . N034 C79 1.134(7) . C59 C60 1.480(5) . C26 C21 1.394(6) . C26 C25 1.384(6) . C26 C27 1.542(6) . C6 C1 1.430(5) . C6 C5 1.395(6) . C3 H3 0.9300 . C3 C2 1.397(5) . C3 C4 1.372(5) . C77 C66 1.490(5) . C77 C75 1.385(5) . C77 C69 1.410(5) . C12 C11 1.384(6) . C12 C13 1.432(6) . C24 C23 1.408(6) . C24 C25 1.390(6) . C72 H72 0.9300 . C72 C73 1.364(6) . C72 C70 1.403(5) . C36 C31 1.400(6) . C36 C35 1.389(5) . C36 C37 1.512(5) . C22 C21 1.396(6) . C22 C23 1.424(6) . C64 C66 1.394(5) . C64 C62 1.383(5) . C64 C65 1.512(5) . C31 H31 0.9300 . C31 C32 1.413(5) . C1 C2 1.410(5) . C21 H21 0.9300 . C66 C67 1.383(5) . C5 H5 0.9300 . C5 C4 1.400(6) . C62 C63 1.527(5) . C62 C61 1.398(5) . C33 C34 1.417(5) . C33 C32 1.406(5) . C34 C35 1.400(5) . C25 H25 0.9300 . C75 C73 1.425(6) . C75 C76 1.511(6) . C73 C74 1.502(6) . C39 H39A 0.9600 . C39 H39B 0.9600 . C39 H39C 0.9600 . C39 C37 1.536(5) . C40 H40A 0.9600 . C40 H40B 0.9600 . C40 H40C 0.9600 . C40 C37 1.536(6) . C16 C11 1.400(6) . C16 C15 1.385(6) . C16 C17 1.543(7) . C65 H65A 0.9600 . C65 H65B 0.9600 . C65 H65C 0.9600 . C78 H78A 0.9600 . C78 H78B 0.9600 . C78 H78C 0.9600 . C78 C79 1.432(7) . C27 C29 1.508(8) . C27 C28 1.477(8) . C27 C30 1.515(9) . C38 H38A 0.9600 . C38 H38B 0.9600 . C38 H38C 0.9600 . C38 C37 1.511(5) . C7 C10 1.542(7) . C7 C8 1.537(6) . C7 C9 1.548(7) . C7 C4 1.547(6) . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . C63 H63A 0.9600 . C63 H63B 0.9600 . C63 H63C 0.9600 . C74 H74A 0.9600 . C74 H74B 0.9600 . C74 H74C 0.9600 . C9 H9A 0.9600 . C9 H9B 0.9600 . C9 H9C 0.9600 . C11 H11 0.9300 . C76 H76A 0.9600 . C76 H76B 0.9600 . C76 H76C 0.9600 . C60 C67 1.403(5) . C60 C61 1.380(5) . C70 C69 1.411(5) . C70 C71 1.477(5) . C13 C14 1.403(6) . C35 H35 0.9300 . C61 H61 0.9300 . C14 C15 1.389(6) . C15 H15 0.9300 . C17 C18 1.539(9) . C17 C20 1.494(10) . C17 C19 1.457(9) . C18 H18A 0.9600 . C18 H18B 0.9600 . C18 H18C 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C29 H29A 0.9600 . C29 H29B 0.9600 . C29 H29C 0.9600 . C28 H28A 0.9600 . C28 H28B 0.9600 . C28 H28C 0.9600 . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . Zn2 O19 2.017(3) 1_545 Zn2 O1 2.154(2) . Zn2 Zn1 3.0042(6) . Zn2 O24 2.030(3) 1_655 O1 Zn1 2.232(2) . O20 C41 1.271(5) . O22 H22 0.8200 . O22 C42 1.360(4) . O21 C41 1.265(5) . O21 Zn1 2.037(2) . C42 C49 1.415(5) . C42 C43 1.404(6) . C41 C43 1.463(5) . C49 C48 1.406(6) . C49 C50 1.486(5) . C43 C44 1.393(5) . C44 H44 0.9300 . C44 C45 1.363(6) . C47 H47A 0.9600 . C47 H47B 0.9600 . C47 H47C 0.9600 . C47 C48 1.493(6) . C48 C45 1.407(6) . C45 C46 1.513(6) . C46 H46A 0.9600 . C46 H46B 0.9600 . C46 H46C 0.9600 . O23 H23 0.8200 . O23 C51 1.360(4) . C51 C50 1.392(5) . C51 C52 1.398(6) . C50 C56 1.408(6) . C55 C56 1.411(6) . C55 C54 1.371(6) . C55 C58 1.494(6) . C56 C57 1.504(6) . C52 C54 1.399(6) . C52 C53 1.506(6) . C57 H57A 0.9600 . C57 H57B 0.9600 . C57 H57C 0.9600 . C54 H54 0.9300 . C58 H58A 0.9600 . C58 H58B 0.9600 . C58 H58C 0.9600 . O26 C80 1.197(6) . N2 C80 1.329(6) . N2 C81 1.408(7) . N2 C82 1.443(8) . C80 H80 0.9300 . C81 H81A 0.9600 . C81 H81B 0.9600 . C81 H81C 0.9600 . C82 H82A 0.9600 . C82 H82B 0.9600 . C82 H82C 0.9600 . C30 H30A 0.9600 . C30 H30B 0.9600 . C30 H30C 0.9600 . Zn1 O18 2.008(2) 1_545 O24 Zn2 2.030(3) 1_455 O24 C53 1.284(5) . O25 Zn3 2.037(3) 1_455 O25 C53 1.226(5) . 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 0.253 0.496 0.393 1164 247 ' ' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -2 0 0 467.35 19.4 -2 0 0 450.35 19.4 2 0 0 479.75 19.4 2 0 0 475.75 19.4 -3 0 0 1927.01 75.79 -3 0 0 1866.51 75.69 3 0 0 1870.21 75.69 3 0 0 1827.32 75.69 -4 0 0 1657.33 71.09 -4 0 0 1613.04 70.99 4 0 0 1905.51 71.19 4 0 0 1817.72 71.19 -5 0 0 871.01 36.8 -5 0 0 865.51 36.8 5 0 0 877.41 36.7 5 0 0 893.11 36.9 -6 0 0 284.07 13.4 -6 0 0 276.07 13.4 6 0 0 262.07 13.1 6 0 0 258.97 13.4 -7 0 0 320.97 15.6 -7 0 0 319.87 15.7 7 0 0 301.97 15.3 7 0 0 313.37 15.7 -8 0 0 120.89 9 -8 0 0 127.69 9.2 8 0 0 115.59 8.7 8 0 0 127.89 9.3 -9 0 0 237.98 14 -9 0 0 239.48 14.2 9 0 0 252.97 14.4 9 0 0 259.47 14 -10 0 0 572.64 28 -10 0 0 593.54 28.1 10 0 0 599.44 28.1 10 0 0 605.94 27.8 -11 0 0 160.08 12.4 -11 0 0 155.38 12.3 11 0 0 147.09 12.6 11 0 0 155.28 12.1 -12 0 0 20.8 6.9 -12 0 0 21.4 6.7 12 0 0 26.5 6.8 12 0 0 15.2 7 -13 0 0 54.29 9.3 -13 0 0 52.09 9 13 0 0 63.89 10.2 13 0 0 65.69 9.5 -14 0 0 231.38 18.9 -14 0 0 239.48 18.4 14 0 0 281.77 18.7 14 0 0 283.07 20.2 -15 0 0 202.98 18.6 -15 0 0 180.18 18.9 15 0 0 239.88 21.8 15 0 0 229.48 20.4 15 -1 0 159.38 19.4 15 -1 0 163.78 17.6 -15 1 0 169.88 16.2 -15 1 0 173.48 17.3 14 -1 0 372.66 22.1 14 -1 0 355.56 20.6 -14 1 0 338.57 21.4 -14 1 0 333.17 20.8 13 -1 0 382.96 20.4 13 -1 0 361.16 21 -13 1 0 362.26 21 -13 1 0 347.17 20.4 12 -1 0 82.19 10.9 12 -1 0 92.49 10.2 -12 1 0 79.89 10.6 -12 1 0 81.99 10.2 11 -1 0 422.86 21.7 11 -1 0 448.46 21.4 -11 1 0 409.36 21.5 -11 1 0 420.26 21.5 10 -1 0 904.41 40.8 10 -1 0 892.71 40.4 -10 1 0 941.11 40.8 -10 1 0 995.4 41 9 -1 0 328.67 17.1 9 -1 0 333.07 17.5 -9 1 0 368.26 17.6 -9 1 0 368.16 17.6 8 -1 0 75.79 7 8 -1 0 76.79 6.6 -8 1 0 63.49 6.7 -8 1 0 66.59 6.7 7 -1 0 541.85 24.1 7 -1 0 547.45 24.4 -7 1 0 557.84 24.4 -7 1 0 559.44 24.3 6 -1 0 147.49 7.9 6 -1 0 130.39 8 -6 1 0 147.79 8.1 -6 1 0 145.79 8 5 -1 0 201.08 9.9 5 -1 0 192.58 9.8 -5 1 0 211.88 10 -5 1 0 221.48 10 4 -1 0 266.87 11.6 4 -1 0 256.67 11.5 -4 1 0 261.47 11.5 -4 1 0 248.98 11.4 3 -1 0 386.56 15.8 3 -1 0 367.76 15.8 -3 1 0 380.36 15.8 -3 1 0 368.56 15.7 2 -1 0 1975.3 79.09 1 -1 0 480.05 19.4 -1 -1 0 1548.25 60.09 -1 -1 0 1590.14 60.09 1 1 0 1359.56 59.99 1 1 0 1452.55 59.99 -2 -1 0 2299.77 91.69 -2 -1 0 2326.77 91.69 2 1 0 2265.77 91.69 2 1 0 2200.88 91.69 -3 -1 0 3252.07 132.89 -3 -1 0 3230.38 132.89 3 1 0 3391.86 132.99 3 1 0 3322.47 132.99 -4 -1 0 4356.96 181.78 -4 -1 0 4309.47 181.68 4 1 0 4686.83 181.88 4 1 0 4710.93 181.78 -5 -1 0 209.38 10.8 -5 -1 0 193.68 10.6 -6 -1 0 260.17 13.6 -6 -1 0 254.57 14.2 6 1 0 287.67 14.4 6 1 0 251.77 13.4 -7 -1 0 272.87 14.7 -7 -1 0 273.77 14.6 7 1 0 283.77 15 7 1 0 270.07 14.2 -8 -1 0 247.68 13.9 -8 -1 0 240.58 13.8 8 1 0 244.58 14.1 8 1 0 232.58 13.5 -9 -1 0 790.72 36.5 -9 -1 0 794.32 36.6 9 1 0 835.12 36.5 9 1 0 842.12 36.8 -10 -1 0 520.15 26.1 -10 -1 0 542.15 26.2 10 1 0 533.25 26.4 10 1 0 536.65 26 -11 -1 0 438.66 22.7 -11 -1 0 409.06 22.5 11 1 0 436.56 22.5 11 1 0 407.76 22.8 -12 -1 0 361.66 21.3 -12 -1 0 363.86 21.5 12 1 0 373.66 21.9 12 1 0 375.66 21.2 -13 -1 0 276.27 19.5 -13 -1 0 291.17 19.6 13 1 0 302.67 19.3 13 1 0 303.07 20.8 -14 -1 0 26 9.5 -14 -1 0 25.1 9.1 14 1 0 40.9 10 14 1 0 30.4 10.8 -15 -1 0 73.39 12.2 -15 -1 0 72.19 12.9 15 1 0 44.7 13.3 15 1 0 58.79 12.7 15 -2 0 357.76 22.6 15 -2 0 364.96 22.6 -15 2 0 362.36 21.5 -15 2 0 371.06 22 14 -2 0 391.76 22.1 14 -2 0 392.56 21.2 -14 2 0 377.46 21.3 -14 2 0 350.86 21.1 13 -2 0 284.97 16.7 13 -2 0 291.27 17.4 -13 2 0 261.77 16.9 -13 2 0 267.27 16.6 12 -2 0 32.4 6.8 12 -2 0 31.2 6.4 -12 2 0 43.6 6.8 -12 2 0 34.9 6.9 11 -2 0 969.8 40 11 -2 0 1005.7 39.7 -11 2 0 829.92 39.5 -11 2 0 819.82 39.5 10 -2 0 853.81 37.6 10 -2 0 838.62 37.1 -10 2 0 882.71 37.7 -10 2 0 868.71 37.5 9 -2 0 507.35 23.4 9 -2 0 503.65 23.7 -9 2 0 530.85 23.8 -9 2 0 545.95 23.8 8 -2 0 122.49 8 8 -2 0 130.69 8.4 -8 2 0 142.49 8.4 -8 2 0 139.09 8.5 7 -2 0 924.51 37.3 7 -2 0 872.51 37 -7 2 0 861.81 37.1 -7 2 0 878.41 37.2 6 -2 0 218.78 10.1 6 -2 0 231.78 9.9 -6 2 0 164.68 9.6 -6 2 0 174.88 9.7 5 -2 0 597.34 24.6 5 -2 0 597.94 24.5 -5 2 0 572.44 24.5 -5 2 0 578.54 24.5 4 -2 0 382.36 16.2 4 -2 0 370.76 16.2 -4 2 0 407.16 16.3 -4 2 0 384.26 16.2 3 -2 0 760.32 31.4 3 -2 0 751.32 31.4 -3 2 0 792.22 31.4 -3 2 0 795.12 31.5 2 -2 0 699.63 28.1 -2 2 0 689.13 28 -2 2 0 689.33 28.1 1 -2 0 1456.55 61.09 1 -2 0 1465.75 60.99 -1 2 0 1606.84 61.19 -1 2 0 1538.05 61.09 0 -2 0 1251.67 53.59 0 -2 0 1299.67 53.69 0 2 0 1376.96 53.69 0 2 0 1372.36 53.79 -1 -2 0 697.43 30.8 -1 -2 0 820.72 31 1 2 0 736.33 30.9 1 2 0 722.73 30.9 -2 -2 0 174.28 8.6 -2 -2 0 172.88 8.6 2 2 0 165.68 8.6 2 2 0 158.88 8.6 -3 -2 0 1731.93 68.29 -3 -2 0 1753.32 68.39 3 2 0 1577.74 68.19 3 2 0 1595.34 68.19 4 2 0 163.08 9.4 4 2 0 163.58 9.2 -5 -2 0 515.35 24.4 -5 -2 0 518.25 24.4 5 2 0 571.14 24.6 5 2 0 573.04 24.7 -6 -2 0 21.5 4.6 -6 -2 0 18.2 4.3 6 2 0 36.1 5.4 6 2 0 26.4 4.5 -7 -2 0 1192.58 51.59 -7 -2 0 1182.48 51.59 7 2 0 1231.28 51.59 7 2 0 1223.78 51.79 -8 -2 0 1312.37 57.39 -8 -2 0 1362.76 57.59 8 2 0 1348.67 57.29 8 2 0 1344.17 57.59 -9 -2 0 1259.07 51.59 -9 -2 0 1214.48 51.29 9 2 0 1103.89 50.79 9 2 0 1116.59 51.29 -10 -2 0 208.48 15.4 -10 -2 0 216.18 15.7 10 2 0 265.97 16.6 10 2 0 278.37 16 -11 -2 0 74.79 9.8 -11 -2 0 77.29 9.9 11 2 0 79.19 11.3 11 2 0 94.19 11.5 -12 -2 0 255.57 18.4 -12 -2 0 244.58 18.4 12 2 0 283.07 18.5 12 2 0 270.37 19.4 -13 -2 0 351.56 22.3 -13 -2 0 356.06 22.8 13 2 0 357.66 22.5 13 2 0 319.27 23.1 -14 -2 0 106.59 13.6 -14 -2 0 77.49 12.3 14 2 0 106.09 14.3 14 2 0 114.09 15.1 15 -3 0 105.79 13.7 15 -3 0 107.29 12 -15 3 0 97.29 12.5 -15 3 0 99.29 12.4 14 -3 0 66.59 9.1 14 -3 0 72.39 10.2 -14 3 0 72.29 10.5 -14 3 0 77.09 10.8 13 -3 0 19.3 6.4 13 -3 0 18.2 5.9 -13 3 0 14.3 5.7 -13 3 0 12.3 5.6 12 -3 0 4.3 4.6 12 -3 0 6.7 5.3 -12 3 0 7.3 4.9 -12 3 0 8.8 4.9 11 -3 0 1358.86 54.19 11 -3 0 1357.76 54.69 -11 3 0 1197.68 54.29 -11 3 0 1251.47 54.29 10 -3 0 929.81 39 10 -3 0 945.61 39.5 -10 3 0 905.41 39.2 -10 3 0 894.71 39.4 9 -3 0 2064.19 86.59 9 -3 0 2103.59 86.89 -9 3 0 2158.28 86.79 -9 3 0 2177.38 86.89 8 -3 0 389.26 17.7 8 -3 0 396.66 17.5 -8 3 0 403.26 17.7 -8 3 0 378.86 17.7 7 -3 0 568.94 24.5 7 -3 0 565.54 24.7 -7 3 0 602.24 24.7 -7 3 0 583.24 24.7 6 -3 0 1674.93 68.79 6 -3 0 1659.33 68.69 -6 3 0 1748.33 68.79 -6 3 0 1702.93 68.79 5 -3 0 2951.6 117.69 5 -3 0 2974.6 117.79 -5 3 0 2873.51 117.69 -5 3 0 2929.41 117.79 4 -3 0 1176.08 48.7 4 -3 0 1202.68 48.6 -4 3 0 1190.78 48.7 -4 3 0 1247.68 48.8 3 -3 0 830.52 33 -3 3 0 789.62 33 -3 3 0 814.52 33.1 2 -3 0 183.98 7.8 2 -3 0 178.98 7.8 -2 3 0 139.99 7.6 1 -3 0 2656.93 111.69 1 -3 0 2711.23 111.79 -1 3 0 2832.32 111.79 -1 3 0 2909.71 111.89 0 -3 0 1602.34 65.69 0 -3 0 1636.94 65.79 0 3 0 1613.24 65.79 0 3 0 1610.04 65.69 -1 -3 0 462.85 20.4 -1 -3 0 454.05 20.3 1 3 0 482.15 20.5 1 3 0 466.65 20.4 -2 -3 0 48.9 4.8 -2 -3 0 46.6 4.7 2 3 0 40.1 4.5 2 3 0 43.9 4.8 -3 -3 0 785.12 32.7 -3 -3 0 775.12 32.7 3 3 0 730.33 32.7 3 3 0 741.43 32.6 -4 -3 0 331.97 16 -4 -3 0 327.97 16 4 3 0 321.47 15.9 4 3 0 319.57 16.1 -5 -3 0 457.05 22.1 -5 -3 0 435.56 21.2 5 3 0 456.65 22.1 5 3 0 436.16 21.1 -6 -3 0 537.05 25.1 -6 -3 0 532.25 25.5 6 3 0 531.65 25 6 3 0 535.05 25.8 -7 -3 0 184.08 12.4 -7 -3 0 195.48 12.6 7 3 0 189.58 12.2 7 3 0 191.58 13 -8 -3 0 428.76 22.3 -8 -3 0 433.86 22.3 8 3 0 445.26 22.2 8 3 0 438.66 22.8 -9 -3 0 44.1 7.6 -9 -3 0 72.09 9.5 9 3 0 48.3 7.9 9 3 0 49.8 8.6 -10 -3 0 149.19 13.7 -10 -3 0 153.88 13.8 10 3 0 169.58 13.4 10 3 0 161.98 14.3 -11 -3 0 106.29 13.4 -11 -3 0 97.29 13.3 11 3 0 95.99 14.1 11 3 0 112.69 13 -12 -3 0 394.16 24.3 -12 -3 0 381.26 24.1 12 3 0 410.16 25.3 12 3 0 441.36 24.5 -13 -3 0 807.62 40.2 -13 -3 0 802.02 39.8 13 3 0 793.42 39.7 13 3 0 781.22 40.7 -14 -3 0 621.44 34.2 -14 -3 0 574.54 33.5 14 3 0 612.14 35.8 14 3 0 611.54 35.2 15 -4 0 6.7 6.2 15 -4 0 1.8 6.9 -15 4 0 2.8 6 -15 4 0 4.1 6.5 14 -4 0 127.09 12.4 14 -4 0 142.99 11.2 -14 4 0 143.89 11.8 -14 4 0 140.69 11.6 13 -4 0 24.8 6.3 13 -4 0 25 5.3 -13 4 0 23.8 5.4 -13 4 0 17.3 5.4 12 -4 0 75.89 7.6 12 -4 0 77.89 8.7 -12 4 0 76.19 8.1 -12 4 0 77.29 8.2 11 -4 0 307.07 15.9 11 -4 0 308.27 15.3 -11 4 0 324.87 15.8 -11 4 0 317.57 15.8 10 -4 0 125.69 8.7 10 -4 0 123.79 8.1 -10 4 0 144.19 8.8 -10 4 0 142.89 8.7 9 -4 0 1.4 2.7 9 -4 0 3.8 3 -9 4 0 6.3 3.1 -9 4 0 8.5 3.3 8 -4 0 1097.59 46 8 -4 0 1125.99 46.2 -8 4 0 1134.09 46.2 -8 4 0 1119.29 46.1 7 -4 0 4970.3 197.58 7 -4 0 4900.41 197.38 -7 4 0 4858.71 197.48 -7 4 0 4976.1 197.58 6 -4 0 2506.15 101.09 6 -4 0 2460.45 100.99 -6 4 0 2578.04 101.19 -6 4 0 2502.95 101.09 5 -4 0 2141.19 91.09 -5 4 0 2368.66 91.29 -5 4 0 2286.77 91.09 4 -4 0 482.35 21.3 4 -4 0 489.35 21.4 -4 4 0 525.15 21.3 -4 4 0 547.65 21.4 3 -4 0 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1353.86 55.99 -3 8 -3 1347.97 55.69 3 -8 3 1374.46 55.79 3 -8 3 1339.37 55.69 -4 8 -3 1003.9 42.2 -4 8 -3 1008.8 41.9 4 -8 3 1038.3 42 4 -8 3 1019.8 41.9 -5 8 -3 124.39 6.1 13 7 -3 497.45 33 13 7 -3 499.45 31 -13 -7 3 446.76 31 -13 -7 3 423.56 31.6 12 7 -3 444.26 30.7 12 7 -3 483.85 29.1 -12 -7 3 451.15 29.4 -12 -7 3 461.15 29.7 11 7 -3 508.45 28.8 11 7 -3 505.35 30.3 -11 -7 3 491.65 29.4 -11 -7 3 464.65 29.2 10 7 -3 8.8 7.4 10 7 -3 21.4 9.8 -10 -7 3 10.1 7.9 -10 -7 3 13 8.2 9 7 -3 440.36 23.6 9 7 -3 410.46 24.4 -9 -7 3 352.56 23.3 -9 -7 3 350.76 23.3 8 7 -3 570.04 28.9 8 7 -3 585.74 29.8 -8 -7 3 529.85 28.9 -8 -7 3 546.25 29 7 7 -3 896.31 42.7 7 7 -3 927.61 42.3 -7 -7 3 921.11 42.4 -7 -7 3 930.41 42.5 6 7 -3 1755.32 74.89 6 7 -3 1706.03 75.19 -6 -7 3 1771.42 75.09 -6 -7 3 1800.32 75.19 5 7 -3 54.59 8.1 5 7 -3 39.5 6.4 -5 -7 3 52.59 7.7 -5 -7 3 43.7 6.6 4 7 -3 3336.97 133.99 4 7 -3 3269.57 133.69 -4 -7 3 3173.18 133.69 -4 -7 3 3238.78 133.69 3 7 -3 1932.31 80.89 3 7 -3 1938.21 81.19 -3 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561.74 26.4 -11 -3 3 471.15 25.8 10 3 -3 3598.54 149.79 10 3 -3 3661.03 150.18 -10 -3 3 3624.54 149.99 -10 -3 3 3695.83 150.18 9 3 -3 4390.76 185.08 9 3 -3 4584.94 184.98 -9 -3 3 4608.14 185.18 -9 -3 3 4559.54 185.08 8 3 -3 1784.32 73.59 8 3 -3 1766.22 73.79 -8 -3 3 1730.03 73.59 -8 -3 3 1704.63 73.59 7 3 -3 61.69 7.5 7 3 -3 32.5 5.4 -7 -3 3 44.9 6.3 -7 -3 3 50.79 7.1 6 3 -3 41.1 5.8 6 3 -3 57.19 6.7 -6 -3 3 45.7 6.5 -6 -3 3 44.2 6.5 5 3 -3 124.49 8.1 5 3 -3 125.09 8.4 -5 -3 3 100.39 7.9 -5 -3 3 102.29 7.9 4 3 -3 1143.89 48.6 4 3 -3 1102.49 48.4 -4 -3 3 1197.78 48.7 -4 -3 3 1186.48 48.6 3 3 -3 793.22 32.3 3 3 -3 763.42 32.3 -3 -3 3 754.82 32.2 -3 -3 3 708.93 32.1 2 3 -3 397.66 17.2 2 3 -3 371.76 17.2 -2 -3 3 366.36 17.1 -2 -3 3 395.96 17.2 1 3 -3 2158.98 85.79 1 3 -3 2119.99 85.89 -1 -3 3 2084.89 85.79 -1 -3 3 2110.49 85.79 -1 3 -3 3312.97 127.09 1 -3 3 3025.3 127.09 -2 3 -3 1113.29 43.6 -2 3 -3 1159.78 43.6 2 -3 3 1055.09 43.6 2 -3 3 988 43.5 -3 3 -3 162.48 7 -3 3 -3 154.28 6.8 3 -3 3 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189.88 14.6 -13 2 -3 198.28 14.4 13 -2 3 175.08 15.7 13 -2 3 163.58 14 -14 2 -3 154.88 14.4 -14 2 -3 163.28 14.8 14 -2 3 124.69 15.2 14 -2 3 138.69 16 15 1 -3 46 13.3 15 1 -3 64.99 12.5 -15 -1 3 35.7 10.4 -15 -1 3 37.5 10.9 14 1 -3 47.7 9.7 14 1 -3 78.89 12.4 -14 -1 3 59.69 10.7 -14 -1 3 61.89 10.5 13 1 -3 128.09 13.9 13 1 -3 138.49 15.4 -13 -1 3 123.19 14.6 -13 -1 3 155.18 14.5 12 1 -3 25.8 8 12 1 -3 23.8 7 -12 -1 3 16.3 7.1 -12 -1 3 23.5 7.9 11 1 -3 180.88 13.8 11 1 -3 180.58 13.3 -11 -1 3 175.28 13.6 -11 -1 3 177.28 13.9 10 1 -3 32.3 6 10 1 -3 28.2 6.2 9 1 -3 1038.1 45.7 9 1 -3 1023.7 45.3 -9 -1 3 1079.49 45.7 -9 -1 3 1047.5 45.6 8 1 -3 535.45 25.3 8 1 -3 560.44 25.7 -8 -1 3 555.44 25.7 -8 -1 3 553.64 25.6 7 1 -3 219.98 12.1 7 1 -3 218.18 12.4 -7 -1 3 221.68 12.4 -7 -1 3 220.68 12.5 6 1 -3 115.19 8.3 6 1 -3 121.29 8.7 -6 -1 3 156.18 9.1 -6 -1 3 158.48 9.1 5 1 -3 1642.74 72.09 5 1 -3 1621.14 71.99 -5 -1 3 1878.31 72.39 -5 -1 3 1886.41 72.39 4 1 -3 6982.2 280.07 3 1 -3 6776.52 271.67 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17.3 -4 -8 8 302.67 17.5 -4 -8 8 301.47 17.6 3 8 -8 60.79 9 3 8 -8 60.99 8.7 -3 -8 8 76.69 9.2 -3 -8 8 60.69 8.8 2 8 -8 55.19 7.7 2 8 -8 71.19 8.3 -2 -8 8 50.19 6.7 -2 -8 8 55.09 8.3 1 8 -8 45.8 6 1 8 -8 47.5 6.5 -1 -8 8 39.1 5.8 -1 -8 8 45 6.3 0 8 -8 251.57 14.3 0 8 -8 262.67 13.8 0 -8 8 258.57 13.9 0 -8 8 259.47 14.2 -1 8 -8 31.6 4.8 -1 8 -8 28.6 5.1 1 -8 8 35 5.3 1 -8 8 37.8 5.2 -2 8 -8 126.39 8.1 -2 8 -8 107.49 8.1 2 -8 8 94.79 7.7 2 -8 8 102.99 8.1 -3 8 -8 116.39 8.3 -3 8 -8 110.39 7.9 3 -8 8 145.99 8.4 3 -8 8 138.99 8.4 -4 8 -8 34.4 4.9 -4 8 -8 40 4.6 4 -8 8 37.9 5.1 4 -8 8 38.8 4.5 -5 8 -8 78.29 5.7 5 -8 8 64.79 5.5 5 -8 8 67.09 5.4 -6 8 -8 88.79 5.6 6 -8 8 65.39 4.9 6 -8 8 69.19 4.9 14 7 -8 200.38 26.6 -14 -7 8 247.68 26 -14 -7 8 210.58 25.3 13 7 -8 472.45 32.3 13 7 -8 476.45 29.7 -13 -7 8 454.65 31.1 -13 -7 8 467.35 31.4 12 7 -8 482.85 28.2 12 7 -8 458.55 29.7 -12 -7 8 418.46 28.6 -12 -7 8 422.76 28.2 11 7 -8 67.29 10.4 -11 -7 8 57.09 10.9 10 7 -8 122.39 14.4 10 7 -8 111.29 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6 -8 87.49 10.6 6 6 -8 97.59 10 -6 -6 8 89.09 10.6 -6 -6 8 84.89 10.2 5 6 -8 620.04 30.4 5 6 -8 629.24 30 -5 -6 8 667.43 30.6 -5 -6 8 669.03 30.4 4 6 -8 1953.6 83.59 4 6 -8 1991.4 83.29 -4 -6 8 1970.6 83.49 -4 -6 8 2084.39 83.59 3 6 -8 3399.46 141.19 3 6 -8 3363.96 140.79 -3 -6 8 3524.75 141.09 -3 -6 8 3531.75 141.29 2 6 -8 359.46 18.3 2 6 -8 358.56 18.7 -2 -6 8 388.56 18.6 -2 -6 8 389.96 18.9 1 6 -8 488.65 23.1 1 6 -8 502.55 22.8 -1 -6 8 493.05 23 -1 -6 8 492.75 23 0 6 -8 1474.05 60.19 0 6 -8 1481.05 59.99 0 -6 8 1425.76 59.99 0 -6 8 1369.06 59.89 -1 6 -8 450.35 19.6 -1 6 -8 445.86 19.8 1 -6 8 394.76 19.5 1 -6 8 387.86 19.4 -2 6 -8 100.29 7.6 -2 6 -8 94.29 7.2 2 -6 8 114.69 7.8 2 -6 8 116.79 7.8 -3 6 -8 609.54 27.1 -3 6 -8 625.64 26.9 3 -6 8 622.84 27.2 3 -6 8 630.74 27 -4 6 -8 115.79 8 4 -6 8 127.49 8.2 4 -6 8 129.59 8 -5 6 -8 128.99 9 -5 6 -8 125.59 8.2 5 -6 8 124.99 8.1 5 -6 8 125.09 8 -6 6 -8 142.79 9.6 -6 6 -8 135.49 9 6 -6 8 166.48 9 6 -6 8 171.38 9.2 -7 6 -8 71.99 6.7 -7 6 -8 65.69 7.1 7 -6 8 79.19 6.5 7 -6 8 82.39 6.9 -8 6 -8 375.66 17.7 -8 6 -8 376.56 18 8 -6 8 398.26 17.6 8 -6 8 364.96 17.5 -9 6 -8 16.7 4.3 -9 6 -8 16.7 4.5 9 -6 8 17.3 4.3 9 -6 8 16.6 4.1 -10 6 -8 48.4 6 -10 6 -8 44.1 5.7 10 -6 8 45.5 5.5 10 -6 8 42.3 5.4 -11 6 -8 130.99 9.8 -11 6 -8 132.59 10 11 -6 8 134.29 9.6 11 -6 8 140.99 9.6 -12 6 -8 28.2 6.1 -12 6 -8 27.8 5.9 12 -6 8 32.7 5.6 12 -6 8 35.4 5.8 14 5 -8 345.57 27.4 14 5 -8 352.66 26 -14 -5 8 356.96 26.4 -14 -5 8 351.76 26.6 13 5 -8 224.48 19.9 13 5 -8 208.68 22 -13 -5 8 239.08 21.4 -13 -5 8 237.18 21.2 12 5 -8 16.9 9.3 12 5 -8 21.3 8.6 -12 -5 8 15.4 8.8 -12 -5 8 12.8 8.2 11 5 -8 116.09 14.4 11 5 -8 123.09 15.6 -11 -5 8 123.89 15.6 -11 -5 8 123.69 15 10 5 -8 205.58 17 10 5 -8 219.68 16.7 -10 -5 8 206.58 16.9 -10 -5 8 229.68 17.5 9 5 -8 326.47 19.5 9 5 -8 298.17 19.8 -9 -5 8 341.87 20.1 -9 -5 8 316.97 19.9 8 5 -8 41.1 8 8 5 -8 40.2 7.3 -8 -5 8 41.5 7.5 -8 -5 8 42.3 7.5 7 5 -8 243.58 15.1 7 5 -8 251.47 15.9 -7 -5 8 228.28 15.5 -7 -5 8 223.98 15.2 6 5 -8 14.4 4.9 6 5 -8 24.3 6.9 -6 -5 8 15 5 -6 -5 8 27.6 6.8 5 5 -8 638.64 31.1 5 5 -8 673.63 30.8 -5 -5 8 677.43 31.2 -5 -5 8 696.43 31.1 4 5 -8 790.02 36.1 4 5 -8 827.42 35.8 -4 -5 8 822.82 36.2 -4 -5 8 784.72 35.8 3 5 -8 1873.31 75.69 3 5 -8 1843.22 76.19 -3 -5 8 1800.72 75.89 -3 -5 8 1762.82 75.99 2 5 -8 1104.19 47.7 2 5 -8 1110.19 47.5 -2 -5 8 1122.49 47.7 -2 -5 8 1129.39 47.8 1 5 -8 109.39 8.6 1 5 -8 107.29 8.2 -1 -5 8 109.39 8.5 -1 -5 8 114.89 8.4 0 5 -8 1932.21 81.89 0 5 -8 1981.4 82.09 0 -5 8 1991 82.09 0 -5 8 2067.89 82.09 -1 5 -8 1422.76 61.69 -1 5 -8 1486.25 61.49 1 -5 8 1524.65 61.69 1 -5 8 1506.85 61.69 -2 5 -8 842.52 35.7 -2 5 -8 830.82 35.3 2 -5 8 813.32 35.6 2 -5 8 833.52 35.5 -3 5 -8 1221.68 50.49 3 -5 8 1189.88 50.39 3 -5 8 1202.48 50.29 -4 5 -8 755.82 33.7 -4 5 -8 730.43 33.1 4 -5 8 793.32 33.1 4 -5 8 794.12 33.2 -5 5 -8 1689.23 68.69 -5 5 -8 1663.93 68.29 5 -5 8 1632.44 68.09 5 -5 8 1624.44 68.19 -6 5 -8 705.63 30.5 -6 5 -8 739.33 30.9 6 -5 8 656.43 30.2 6 -5 8 677.43 30.2 -7 5 -8 263.77 15.2 -7 5 -8 274.27 15.6 7 -5 8 335.17 15.6 7 -5 8 337.77 15.1 -8 5 -8 130.59 9.9 -8 5 -8 137.49 10.4 8 -5 8 138.19 9.7 8 -5 8 143.59 9.4 -9 5 -8 93.49 8.9 -9 5 -8 102.59 9.1 9 -5 8 77.39 8.3 9 -5 8 79.89 8.4 -10 5 -8 66.59 8.8 -10 5 -8 68.39 9.4 10 -5 8 58.89 8.4 10 -5 8 66.99 8.4 -11 5 -8 29.3 6.8 -11 5 -8 37.8 7 11 -5 8 33.6 6.3 11 -5 8 36.1 6.2 -12 5 -8 39.6 7.8 -12 5 -8 34.9 7.4 12 -5 8 46.8 7.3 12 -5 8 39.1 7 15 4 -8 228.28 25.3 15 4 -8 233.08 24.9 -15 -4 8 249.08 23.4 -15 -4 8 220.58 23.1 14 4 -8 939.21 45.9 14 4 -8 935.01 44.6 -14 -4 8 882.41 45 -14 -4 8 830.82 44.6 13 4 -8 495.85 30.4 13 4 -8 530.85 29.5 -13 -4 8 536.85 30.1 -13 -4 8 534.25 30.4 12 4 -8 82.39 11.6 12 4 -8 82.19 12.9 -12 -4 8 101.59 14.7 -12 -4 8 101.59 15.2 11 4 -8 112.29 13.5 11 4 -8 121.49 14.4 -11 -4 8 105.39 14.1 -11 -4 8 102.29 13.9 10 4 -8 513.15 28.8 10 4 -8 511.55 28.1 -10 -4 8 629.64 29.4 -10 -4 8 573.44 29 9 4 -8 521.05 26.9 9 4 -8 517.65 28 -9 -4 8 557.54 27.9 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49.3 -5 4 -8 1166.28 48.8 5 -4 8 1129.89 48.4 5 -4 8 1135.99 48.7 -6 4 -8 1593.34 64.19 -6 4 -8 1571.14 63.89 6 -4 8 1478.15 63.29 6 -4 8 1465.45 63.69 -7 4 -8 115.09 10.2 -7 4 -8 113.39 10 7 -4 8 134.39 9.3 7 -4 8 144.09 10.2 -8 4 -8 157.88 11.4 -8 4 -8 171.58 12 8 -4 8 157.38 11.2 8 -4 8 146.99 10.6 -9 4 -8 180.08 12.6 -9 4 -8 181.08 12.8 9 -4 8 159.28 11.9 -10 4 -8 736.33 34.4 -10 4 -8 763.42 34.7 10 -4 8 771.32 34.4 -11 4 -8 246.48 16.2 -11 4 -8 245.78 15.8 11 -4 8 236.18 15.4 -12 4 -8 2.1 6.9 -12 4 -8 1.3 6.9 12 -4 8 3.3 6.3 15 3 -8 145.89 21.5 15 3 -8 100.69 15.2 -15 -3 8 166.08 20.3 -15 -3 8 175.18 20.7 14 3 -8 408.46 26.2 14 3 -8 426.66 27.7 -14 -3 8 423.06 26.9 -14 -3 8 415.56 26.7 13 3 -8 324.47 21.6 13 3 -8 297.27 22.8 -13 -3 8 314.77 22.2 -13 -3 8 326.17 22.3 12 3 -8 141.49 16.4 12 3 -8 154.08 15.1 -12 -3 8 176.28 16.3 -12 -3 8 159.78 16.1 11 3 -8 7.8 6.2 11 3 -8 20.2 8.4 -11 -3 8 12.8 7.7 -11 -3 8 12.1 7.4 10 3 -8 1455.65 66.39 10 3 -8 1503.65 65.89 -10 -3 8 1564.24 66.69 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23.6 -4 3 -8 489.85 24 4 -3 8 500.45 23.5 4 -3 8 519.65 23.2 -5 3 -8 926.21 41.1 -5 3 -8 913.81 40.8 5 -3 8 939.31 40.2 5 -3 8 970 40.8 -6 3 -8 504.15 23.7 -6 3 -8 493.25 23.3 6 -3 8 473.95 22.6 6 -3 8 460.35 23 -7 3 -8 41.5 6.7 -7 3 -8 54.49 7.6 7 -3 8 43.6 6.8 -8 3 -8 32.9 7 -8 3 -8 37.8 6.9 8 -3 8 43.1 6.9 -9 3 -8 629.84 30.3 -9 3 -8 618.94 29.9 9 -3 8 642.64 29.8 -10 3 -8 1385.86 59.79 -10 3 -8 1422.46 60.09 10 -3 8 1349.56 59.69 -11 3 -8 396.56 22.4 -11 3 -8 419.96 23 11 -3 8 412.46 22.4 -12 3 -8 4.2 7.6 -12 3 -8 5.9 7.5 12 -3 8 3.5 8.1 15 2 -8 22.2 12.4 15 2 -8 16.7 11.2 -15 -2 8 11.1 10.4 -15 -2 8 15 10.4 14 2 -8 18.5 9 14 2 -8 25.5 10.9 -14 -2 8 11.2 9.2 -14 -2 8 27.9 10.7 13 2 -8 69.29 10.2 13 2 -8 78.49 11.6 -13 -2 8 90.89 12.2 -13 -2 8 69.69 10.6 12 2 -8 34 9.6 12 2 -8 35.9 8.1 -12 -2 8 36.2 8.6 -12 -2 8 19.1 7.9 11 2 -8 196.48 15.4 11 2 -8 207.28 16.6 -11 -2 8 231.38 16.7 -11 -2 8 226.68 16.9 10 2 -8 683.63 33.3 10 2 -8 684.93 32.6 -10 -2 8 686.03 33.3 -10 -2 8 686.13 33.3 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74.39 11.7 -9 -9 9 111.49 16.7 8 9 -9 67.59 11.2 8 9 -9 71.39 11.4 -8 -9 9 77.59 11.7 -8 -9 9 60.09 10.4 7 9 -9 261.37 18.2 7 9 -9 247.18 18.8 -7 -9 9 257.27 18.5 -7 -9 9 239.68 18.4 6 9 -9 197.98 15.8 6 9 -9 182.98 14.9 -6 -9 9 172.68 15.2 -6 -9 9 159.58 14.9 5 9 -9 31.5 7.3 5 9 -9 19.6 7 -5 -9 9 22.5 7 -5 -9 9 20.9 6.6 4 9 -9 160.38 12.9 4 9 -9 151.58 14 -4 -9 9 161.68 13.7 -4 -9 9 146.89 12.8 3 9 -9 388.96 20.5 3 9 -9 386.36 19.9 -3 -9 9 348.67 19.9 -3 -9 9 343.77 20 2 9 -9 173.98 13 2 9 -9 175.48 12 -2 -9 9 164.18 12.5 -2 -9 9 146.29 12 1 9 -9 92.59 10 1 9 -9 90.29 9.1 -1 -9 9 83.99 9.5 -1 -9 9 89.69 9.1 0 9 -9 118.49 9.4 0 9 -9 112.69 10.4 0 -9 9 127.19 9.8 0 -9 9 126.09 10.2 -1 9 -9 187.78 11.8 -1 9 -9 185.28 12.3 1 -9 9 201.68 12.1 1 -9 9 215.08 12.3 -2 9 -9 699.63 32.2 -2 9 -9 692.63 31.9 2 -9 9 756.82 32.1 2 -9 9 763.02 32.2 -3 9 -9 308.97 15.3 -3 9 -9 284.07 15.6 3 -9 9 327.87 15.6 3 -9 9 331.17 15.6 -4 9 -9 23 4.4 -4 9 -9 14.7 3.9 4 -9 9 17.1 4.3 4 -9 9 16 4.1 -5 9 -9 108.69 7.5 5 -9 9 117.99 7.4 5 -9 9 113.59 7.5 -6 9 -9 325.57 14.9 -6 9 -9 331.17 15.2 6 -9 9 341.17 14.8 6 -9 9 334.67 14.8 13 8 -9 383.46 31.2 13 8 -9 400.66 29 -13 -8 9 426.46 30.8 -13 -8 9 434.76 30.8 12 8 -9 770.62 41.3 -12 -8 9 733.23 40.4 -12 -8 9 717.13 40.3 11 8 -9 585.24 32.3 11 8 -9 580.84 33.7 -11 -8 9 558.24 32.9 -11 -8 9 565.94 33.1 10 8 -9 105.39 14.3 10 8 -9 81.89 12.5 -10 -8 9 77.29 11.9 -10 -8 9 114.29 14.7 9 8 -9 661.83 31.4 9 8 -9 567.34 31.4 -9 -8 9 546.95 31 -9 -8 9 513.15 30.5 8 8 -9 347.77 22.2 8 8 -9 373.06 21.9 -8 -8 9 313.37 21.4 -8 -8 9 328.47 21.5 7 8 -9 878.41 41.8 7 8 -9 925.71 41.6 -7 -8 9 868.21 41.4 -7 -8 9 855.11 41.5 6 8 -9 192.48 15.6 6 8 -9 181.38 14.7 -6 -8 9 188.38 15.4 -6 -8 9 200.18 15.1 5 8 -9 110.09 12.1 5 8 -9 118.99 11.5 -5 -8 9 103.19 11.6 -5 -8 9 98.09 11.8 4 8 -9 163.38 13.3 4 8 -9 174.88 12.7 -4 -8 9 151.18 12.6 -4 -8 9 157.18 13.1 3 8 -9 437.46 22.3 3 8 -9 423.16 21.5 -3 -8 9 420.66 21.7 -3 -8 9 419.76 22.1 2 8 -9 162.98 12 2 8 -9 150.58 11.1 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522.85 25 5 -5 9 544.05 24.5 5 -5 9 510.35 24.1 -6 5 -9 92.39 9.2 -6 5 -9 86.79 8.6 -7 5 -9 283.47 15.9 -7 5 -9 268.87 16.2 7 -5 9 321.97 15.6 7 -5 9 317.47 16.1 -8 5 -9 110.99 10.2 -8 5 -9 114.19 10.7 8 -5 9 124.29 9.7 8 -5 9 124.79 10.3 -9 5 -9 76.89 9.7 -9 5 -9 81.69 10.2 9 -5 9 100.69 9.3 9 -5 9 92.69 9.3 -10 5 -9 123.09 11.3 -10 5 -9 113.09 11 10 -5 9 100.29 10.5 10 -5 9 100.49 10.3 -11 5 -9 17.1 6.9 -11 5 -9 16 6.8 11 -5 9 23.5 6.7 11 -5 9 13.8 6.4 15 4 -9 414.96 30.4 15 4 -9 420.56 29.7 -15 -4 9 371.46 28.7 -15 -4 9 375.56 28.3 14 4 -9 570.84 32.7 14 4 -9 548.65 30.9 -14 -4 9 456.95 30.8 -14 -4 9 480.75 31 13 4 -9 538.05 30.1 13 4 -9 493.05 31.3 -13 -4 9 552.34 31.1 -13 -4 9 575.54 31.3 12 4 -9 852.61 40.7 12 4 -9 817.32 41.7 -12 -4 9 828.92 41.2 -12 -4 9 861.51 41.5 11 4 -9 40.4 10.2 11 4 -9 19.4 7.2 -11 -4 9 17.3 7.8 -11 -4 9 34.3 9.4 10 4 -9 745.23 37.4 10 4 -9 759.92 36.5 -10 -4 9 774.02 37.1 -10 -4 9 780.32 37.4 9 4 -9 350.16 20.7 9 4 -9 351.36 19.8 -9 -4 9 307.77 20 -9 -4 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793.92 35.6 -6 4 -9 188.78 13.5 -6 4 -9 190.78 13.9 6 -4 9 264.77 14 6 -4 9 269.17 13.6 -7 4 -9 297.87 17.9 -7 4 -9 298.37 17.6 7 -4 9 350.26 17.8 7 -4 9 355.16 17.3 -8 4 -9 48.3 7.6 -8 4 -9 50.69 8 8 -4 9 67.29 8.1 8 -4 9 65.99 7.6 -9 4 -9 354.76 20.1 -9 4 -9 394.76 20.7 9 -4 9 365.86 19.9 9 -4 9 373.06 19.4 -10 4 -9 549.05 27.2 -10 4 -9 512.85 26.8 10 -4 9 544.25 26.3 10 -4 9 563.24 26.9 -11 4 -9 301.77 18.8 -11 4 -9 319.37 19.3 11 -4 9 296.77 18.4 15 3 -9 167.78 23.2 15 3 -9 193.28 22.5 -15 -3 9 170.08 21.5 -15 -3 9 161.78 21.5 14 3 -9 209.28 19.9 14 3 -9 210.58 21.8 -14 -3 9 208.78 20.6 -14 -3 9 198.68 20.6 13 3 -9 353.76 24.7 13 3 -9 362.06 23.6 -13 -3 9 375.46 24.4 -13 -3 9 357.56 24.3 12 3 -9 228.78 19.5 12 3 -9 237.28 18.1 -12 -3 9 246.98 19.5 -12 -3 9 231.48 19.3 11 3 -9 474.45 25.8 11 3 -9 468.95 26.8 -11 -3 9 508.15 27.1 -11 -3 9 476.35 26.9 10 3 -9 1158.18 53.69 10 3 -9 1171.38 53.09 -10 -3 9 1216.68 53.89 -10 -3 9 1243.88 53.99 9 3 -9 1263.57 57.49 9 3 -9 1287.77 56.89 -9 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30.5 -5 3 -9 759.62 33.5 -5 3 -9 747.03 33.8 5 -3 9 699.63 33 5 -3 9 717.63 32.6 -6 3 -9 233.38 14.7 -6 3 -9 232.48 14.2 6 -3 9 203.08 13.8 6 -3 9 195.98 13.1 -7 3 -9 205.88 14.5 -7 3 -9 195.98 14 7 -3 9 204.18 14 7 -3 9 202.38 13.3 -8 3 -9 70.79 9.5 -8 3 -9 70.49 9 8 -3 9 75.29 10.6 -9 3 -9 567.54 27.9 -9 3 -9 545.45 27.3 9 -3 9 517.85 27.1 -10 3 -9 808.22 36.9 -10 3 -9 763.92 36.3 10 -3 9 740.13 36.1 -11 3 -9 193.88 16.1 -11 3 -9 185.78 16 11 -3 9 169.78 17.6 15 2 -9 -0.4 11.5 15 2 -9 15.4 12.6 -15 -2 9 18.1 11 -15 -2 9 8.7 11.2 14 2 -9 15 9.6 14 2 -9 19.4 9.9 -14 -2 9 25.5 11.4 -14 -2 9 22.5 10.6 13 2 -9 3.2 7.9 13 2 -9 -3 8.6 -13 -2 9 1.1 8.4 -13 -2 9 2.5 9 12 2 -9 43.3 9.3 12 2 -9 68.29 11.9 -12 -2 9 29.7 8.7 -12 -2 9 42.9 9.8 11 2 -9 234.48 17.1 11 2 -9 226.48 17.9 -11 -2 9 223.88 17.6 -11 -2 9 241.98 17.9 10 2 -9 368.76 21.6 10 2 -9 396.06 22.8 -10 -2 9 398.56 22.7 -10 -2 9 381.86 22.4 9 2 -9 414.36 22.9 9 2 -9 409.16 22 -9 -2 9 398.36 22.4 -9 -2 9 396.46 22.4 8 2 -9 415.86 22.4 8 2 -9 428.66 23.2 -8 -2 9 436.86 23 -8 -2 9 442.16 22.9 7 2 -9 257.87 15.2 7 2 -9 248.98 15.8 -7 -2 9 223.48 15.5 -7 -2 9 238.88 15.5 6 2 -9 217.38 13.8 6 2 -9 228.58 13.2 -6 -2 9 159.68 12.9 -6 -2 9 154.18 12.9 5 2 -9 3089.49 130.59 5 2 -9 3046 130.69 -5 -2 9 3301.17 131.09 -5 -2 9 3302.07 130.89 4 2 -9 901.21 42.4 4 2 -9 941.91 42.1 -4 -2 9 1018.9 42.7 -4 -2 9 994.2 42.4 3 2 -9 370.26 17.9 3 2 -9 368.76 18.6 -3 -2 9 321.07 18 -3 -2 9 326.17 18 2 2 -9 883.91 37.5 2 2 -9 859.21 38 -2 -2 9 859.61 37.9 -2 -2 9 812.72 37.8 1 2 -9 682.83 28.9 1 2 -9 641.14 29.4 -1 -2 9 602.14 29 -1 -2 9 614.04 29.3 0 2 -9 1022.7 46.3 0 -2 9 1098.49 46.5 0 -2 9 1090.49 46.3 -1 2 -9 600.24 28.1 1 -2 9 611.64 28.1 1 -2 9 599.74 27.7 -2 2 -9 251.67 14.9 -2 2 -9 250.47 15.8 2 -2 9 263.37 14.5 2 -2 9 242.48 14.6 -3 2 -9 678.73 32.2 -3 2 -9 663.93 31.4 3 -2 9 695.23 31 3 -2 9 690.33 31.4 -4 2 -9 13.9 5.5 -4 2 -9 9.8 5.8 4 -2 9 12.7 5.6 4 -2 9 14.2 5.1 -5 2 -9 466.35 24.3 -5 2 -9 468.15 24.1 5 -2 9 474.25 23.6 5 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10 229.28 23.5 -14 -5 10 243.28 23.9 13 5 -10 479.45 28.9 13 5 -10 481.25 30.7 -13 -5 10 494.45 30 -13 -5 10 463.05 30.1 12 5 -10 279.87 22.8 12 5 -10 314.07 21.8 -12 -5 10 305.37 23.1 -12 -5 10 314.37 22.8 11 5 -10 59.89 11.3 11 5 -10 57.69 12 -11 -5 10 64.49 12.1 -11 -5 10 51.49 11.8 10 5 -10 200.18 17.6 10 5 -10 174.78 16.1 -10 -5 10 191.78 17.5 -10 -5 10 210.88 17.5 9 5 -10 48.7 9.7 9 5 -10 37 7.6 -9 -5 10 43.7 8.5 -9 -5 10 59.59 9.9 8 5 -10 51.49 8.5 8 5 -10 31.7 7.8 -8 -5 10 35.6 7.9 -8 -5 10 44.8 8.3 7 5 -10 29.8 6.3 7 5 -10 50.89 9.4 -7 -5 10 51.89 9.5 -7 -5 10 30.5 6.9 6 5 -10 -3.9 4.5 6 5 -10 -3.5 5.4 -6 -5 10 -2.9 5.2 -6 -5 10 0.4 4.8 5 5 -10 376.56 21 5 5 -10 374.86 20.3 -5 -5 10 401.06 21.1 -5 -5 10 402.96 21 4 5 -10 725.13 33.8 4 5 -10 733.63 33.4 -4 -5 10 720.73 33.6 -4 -5 10 728.03 33.7 3 5 -10 989.4 43.3 3 5 -10 1013 43.1 -3 -5 10 950.5 43.1 -3 -5 10 953.8 43.1 2 5 -10 457.85 22.2 2 5 -10 447.06 22 -2 -5 10 433.36 22 -2 -5 10 440.96 22 1 5 -10 121.79 10.3 1 5 -10 125.99 9.9 -1 -5 10 150.18 10.5 -1 -5 10 132.09 10.4 0 5 -10 1977.9 84.19 0 5 -10 2021.9 83.89 0 -5 10 2023.4 84.19 0 -5 10 2081.09 84.09 -1 5 -10 3251.47 137.49 -1 5 -10 3400.96 137.09 1 -5 10 3374.26 137.59 1 -5 10 3440.26 137.39 -2 5 -10 1373.56 57.89 2 -5 10 1347.07 57.79 2 -5 10 1369.66 57.69 -3 5 -10 111.19 9.5 3 -5 10 119.39 9.7 3 -5 10 109.49 9.5 -4 5 -10 415.16 20.9 -4 5 -10 415.46 20.2 4 -5 10 371.86 19.6 4 -5 10 367.06 19.5 -5 5 -10 95.99 10.6 -5 5 -10 98.69 9.4 -6 5 -10 339.17 19.8 -6 5 -10 352.46 20.6 6 -5 10 448.96 20.5 6 -5 10 451.25 20.1 -7 5 -10 452.65 22.9 -7 5 -10 461.45 22.4 7 -5 10 434.66 22.3 7 -5 10 444.56 21.8 -8 5 -10 118.69 11.9 -8 5 -10 120.89 11.3 8 -5 10 132.29 10.9 8 -5 10 130.19 11.6 -9 5 -10 96.29 11.6 -9 5 -10 91.69 11.1 9 -5 10 86.79 10.4 9 -5 10 93.09 10.7 -10 5 -10 171.38 13.9 -10 5 -10 164.48 13.8 10 -5 10 172.58 13.2 10 -5 10 167.48 13.4 -11 5 -10 166.38 14.5 -11 5 -10 159.48 14.3 11 -5 10 168.48 13.8 14 4 -10 633.04 36.9 14 4 -10 654.93 35.7 -14 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47.6 1 4 -10 210.98 13 1 4 -10 203.08 12.3 -1 -4 10 197.78 12.8 -1 -4 10 187.78 12.6 0 4 -10 34.2 6.1 0 4 -10 35.3 5.5 0 -4 10 25.1 5.9 0 -4 10 18.8 5.3 -1 4 -10 95.19 8.7 -1 4 -10 89.49 9 1 -4 10 93.79 9.3 1 -4 10 85.49 9.2 -2 4 -10 221.58 13.4 2 -4 10 198.68 13.1 2 -4 10 208.68 13.2 -3 4 -10 364.46 19.2 -3 4 -10 396.16 20.5 3 -4 10 369.36 19 3 -4 10 350.66 18.9 -4 4 -10 1001.7 43 -4 4 -10 983.5 43.6 4 -4 10 960.2 42.4 4 -4 10 954.7 42.8 -5 4 -10 786.72 37.9 -5 4 -10 774.22 38.5 5 -4 10 922.61 37.9 5 -4 10 932.61 38.5 -6 4 -10 928.71 44.8 -6 4 -10 927.21 45.3 6 -4 10 1126.39 44.8 6 -4 10 1121.89 45.4 -7 4 -10 67.79 9.2 -7 4 -10 68.89 10.2 7 -4 10 64.39 7.9 7 -4 10 75.99 8.9 -8 4 -10 138.39 13.8 -8 4 -10 150.58 13.4 8 -4 10 187.78 13.7 8 -4 10 178.28 13 -9 4 -10 444.96 24.4 -9 4 -10 434.96 23.9 9 -4 10 452.95 23.1 9 -4 10 467.65 23.9 -10 4 -10 502.95 25.8 -10 4 -10 498.75 26 10 -4 10 475.65 24.7 10 -4 10 452.85 25.5 -11 4 -10 209.68 16.7 -11 4 -10 198.18 16.5 11 -4 10 188.08 15.6 11 -4 10 193.68 16.1 15 3 -10 156.58 22.9 -15 -3 10 150.18 21.1 -15 -3 10 129.39 17 14 3 -10 491.15 29.2 14 3 -10 455.65 30.3 -14 -3 10 466.65 30.1 -14 -3 10 496.75 30.2 13 3 -10 324.47 22.5 13 3 -10 305.97 24.2 -13 -3 10 341.07 24 -13 -3 10 325.97 24.1 12 3 -10 20.7 10.6 12 3 -10 22.3 8.2 -12 -3 10 25.3 10.5 -12 -3 10 24.9 10.1 11 3 -10 186.18 18 11 3 -10 184.58 16.1 -11 -3 10 174.88 17.3 -11 -3 10 194.38 17.3 10 3 -10 972.5 43.4 10 3 -10 966.3 44.2 -10 -3 10 907.81 43.7 -10 -3 10 876.51 43.6 9 3 -10 769.02 37.5 9 3 -10 785.92 36.9 -9 -3 10 766.22 37.4 -9 -3 10 785.32 37.5 8 3 -10 632.74 32.9 8 3 -10 630.84 31.9 -8 -3 10 717.73 33 -8 -3 10 687.93 32.8 7 3 -10 279.37 17.9 7 3 -10 270.87 17.1 -7 -3 10 284.87 17.5 -7 -3 10 291.07 17.9 6 3 -10 276.67 16.5 6 3 -10 288.27 17.3 -6 -3 10 265.17 17 -6 -3 10 271.67 17 5 3 -10 3479.45 146.59 5 3 -10 3566.34 146.49 -5 -3 10 3652.63 146.79 -5 -3 10 3585.74 146.49 4 3 -10 424.56 21.7 4 3 -10 435.06 22.1 -4 -3 10 428.06 22.1 -4 -3 10 437.16 22.1 3 3 -10 113.39 9.6 3 3 -10 109.79 10.3 -3 -3 10 91.89 9.9 -3 -3 10 98.59 10 2 3 -10 171.98 11.4 2 3 -10 161.88 12.2 -2 -3 10 161.68 12.1 -2 -3 10 169.38 12.1 1 3 -10 180.58 11.7 1 3 -10 167.68 12.2 -1 -3 10 179.88 12.4 -1 -3 10 180.88 12.3 0 3 -10 395.76 19.8 0 3 -10 404.66 20.6 0 -3 10 389.06 20.5 0 -3 10 412.96 20.5 -1 3 -10 99.89 9.8 1 -3 10 111.29 10 1 -3 10 103.69 9.9 -2 3 -10 536.25 25.7 2 -3 10 541.15 25.7 2 -3 10 518.05 25.3 -3 3 -10 60.89 9.2 -3 3 -10 79.09 9.5 3 -3 10 58.99 8.9 3 -3 10 65.59 9.3 -4 3 -10 204.28 14 -4 3 -10 195.18 14.4 4 -3 10 154.88 12.6 4 -3 10 164.18 12.7 -5 3 -10 505.05 24.6 -5 3 -10 524.65 25.5 5 -3 10 467.55 24.4 5 -3 10 465.35 23.8 -6 3 -10 161.28 13.7 -6 3 -10 150.88 13.3 6 -3 10 162.48 12.3 6 -3 10 176.18 13.3 -7 3 -10 13.2 6.7 -7 3 -10 16.3 7.4 7 -3 10 27 7.3 7 -3 10 16.8 6.5 -8 3 -10 181.28 15.7 -8 3 -10 191.78 15.2 8 -3 10 196.28 15 8 -3 10 188.58 14.2 -9 3 -10 575.54 30.2 -9 3 -10 576.84 29.4 9 -3 10 567.44 29.3 9 -3 10 595.04 28.7 -10 3 -10 307.77 20.6 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207.98 13.2 3 -10 11 196.28 12.8 3 -10 11 206.48 12.8 -4 10 -11 166.98 10.8 -4 10 -11 177.88 11.5 4 -10 11 173.38 11.7 4 -10 11 171.68 11.3 -5 10 -11 62.19 7.8 5 -10 11 70.69 7.8 5 -10 11 72.49 8.1 -6 10 -11 302.47 16.4 -6 10 -11 312.47 15.7 6 -10 11 336.27 15.6 6 -10 11 333.07 15.8 -7 10 -11 529.95 22.9 -7 10 -11 526.05 23.2 12 9 -11 389.46 28.5 12 9 -11 360.86 30.5 -12 -9 11 405.16 30.5 -12 -9 11 403.16 30.3 11 9 -11 12.9 11.8 11 9 -11 9.9 9.6 -11 -9 11 8.7 10.2 -11 -9 11 9.1 10.9 10 9 -11 35 10.7 10 9 -11 28.8 10.4 -10 -9 11 34.6 11.2 -10 -9 11 30.7 10.1 9 9 -11 130.29 17.1 9 9 -11 87.09 13 -9 -9 11 130.49 17.3 -9 -9 11 147.79 17.9 8 9 -11 77.19 11.8 -8 -9 11 51.09 10.8 -8 -9 11 54.19 10.7 7 9 -11 29.2 8.6 7 9 -11 26.9 9.7 -7 -9 11 24.4 8.6 -7 -9 11 18.5 8.8 6 9 -11 394.26 23.8 6 9 -11 405.26 22.9 -6 -9 11 375.06 23 -6 -9 11 383.86 23.2 5 9 -11 249.68 17 5 9 -11 251.27 18.1 -5 -9 11 245.98 17.7 -5 -9 11 234.38 17.2 4 9 -11 380.46 22.1 4 9 -11 369.76 21 -4 -9 11 389.86 21.9 -4 -9 11 388.76 21.6 3 9 -11 594.44 27.6 3 9 -11 549.35 28.2 -3 -9 11 527.65 27.6 -3 -9 11 560.64 28 2 9 -11 486.55 24.6 2 9 -11 485.75 23.9 -2 -9 11 457.05 24.1 -2 -9 11 460.25 24.2 1 9 -11 328.97 18.6 1 9 -11 339.37 19.2 -1 -9 11 342.77 18.9 -1 -9 11 335.57 18.9 0 9 -11 166.78 12.9 0 9 -11 182.08 12.6 0 -9 11 156.18 12.2 0 -9 11 170.18 12.5 -1 9 -11 390.06 20.8 -1 9 -11 392.06 20.5 1 -9 11 413.96 20.7 1 -9 11 429.36 20.8 -2 9 -11 1337.87 57.79 -2 9 -11 1295.87 58.19 2 -9 11 1438.76 58.29 2 -9 11 1419.96 58.29 -3 9 -11 706.83 32.1 -3 9 -11 727.73 31.7 3 -9 11 706.93 32.1 3 -9 11 720.93 32 -4 9 -11 60.79 8.4 4 -9 11 64.89 8 4 -9 11 82.99 8.9 -5 9 -11 19.7 5.2 5 -9 11 31.9 5.5 5 -9 11 34.1 5.3 -6 9 -11 754.52 33.8 -6 9 -11 739.63 33.1 6 -9 11 780.92 33.2 6 -9 11 782.22 33 -7 9 -11 1265.47 51.39 -7 9 -11 1245.98 50.99 7 -9 11 1199.78 50.79 7 -9 11 1184.48 50.89 -8 9 -11 192.18 11.4 -8 9 -11 196.38 10.8 8 -9 11 201.78 10.5 8 -9 11 191.68 10.5 13 8 -11 561.34 37.6 13 8 -11 601.54 35.1 -13 -8 11 565.94 36.7 -13 -8 11 595.24 36.4 12 8 -11 239.38 25.2 12 8 -11 271.77 23.1 -12 -8 11 269.07 24.8 -12 -8 11 270.57 24.4 11 8 -11 13.9 12.7 11 8 -11 5 10.5 -11 -8 11 27 11.8 -11 -8 11 42.1 13.5 10 8 -11 148.99 19 10 8 -11 130.29 16.6 -10 -8 11 129.09 18.2 -10 -8 11 149.39 18.5 9 8 -11 500.85 28.7 9 8 -11 477.05 29.5 -9 -8 11 568.34 29.8 -9 -8 11 521.35 29.6 -8 -8 11 116.39 15.2 -8 -8 11 114.39 15.1 7 8 -11 216.58 17.7 7 8 -11 216.48 16.4 -7 -8 11 182.38 17.1 -7 -8 11 189.18 16.5 6 8 -11 594.14 30.7 6 8 -11 616.34 29.9 -6 -8 11 581.14 30.1 -6 -8 11 574.54 30.4 5 8 -11 129.79 13.9 5 8 -11 137.59 12.7 -5 -8 11 131.79 13.1 -5 -8 11 140.29 13.8 4 8 -11 494.05 25.2 4 8 -11 500.65 26.2 -4 -8 11 492.95 25.7 -4 -8 11 514.45 25.9 3 8 -11 159.28 14.4 3 8 -11 154.48 12.5 -3 -8 11 172.88 14.4 -3 -8 11 178.38 13.4 2 8 -11 95.29 11.2 2 8 -11 96.89 10.3 -2 -8 11 118.69 11.1 -2 -8 11 115.79 11.5 1 8 -11 15.2 5.9 1 8 -11 8.9 5.2 -1 -8 11 12.4 5.6 -1 -8 11 15.4 5.9 0 8 -11 81.39 11.2 0 8 -11 78.39 9.5 0 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538.35 28.9 9 4 -11 532.85 27.7 -9 -4 11 506.85 28.4 -9 -4 11 508.75 28.5 8 4 -11 256.07 17.5 8 4 -11 253.47 18.5 -8 -4 11 278.27 18.5 -8 -4 11 272.47 18.4 7 4 -11 68.59 10 7 4 -11 56.19 8.8 -7 -4 11 42.2 7.9 -7 -4 11 70.19 10.2 6 4 -11 211.88 15.4 6 4 -11 220.78 14.9 -6 -4 11 195.78 15 -6 -4 11 181.58 14.8 5 4 -11 99.09 11.2 5 4 -11 116.89 12 -5 -4 11 113.49 12 -5 -4 11 121.79 12.1 4 4 -11 146.89 12.5 4 4 -11 134.49 11.8 -4 -4 11 157.38 12.5 -4 -4 11 152.48 12.7 3 4 -11 164.68 13.1 3 4 -11 177.78 12.6 -3 -4 11 182.48 13.3 -3 -4 11 190.98 13.2 2 4 -11 116.89 11 2 4 -11 118.89 10.1 -2 -4 11 109.79 10.8 -2 -4 11 103.79 10.8 1 4 -11 66.49 9.6 1 4 -11 75.19 8.6 -1 -4 11 68.79 9.5 -1 -4 11 69.29 9.5 0 4 -11 63.39 9.5 0 4 -11 65.29 8.5 0 -4 11 93.89 10 0 -4 11 95.99 10.2 -1 4 -11 210.98 14.4 1 -4 11 233.98 14.7 1 -4 11 234.88 14.5 -2 4 -11 383.66 20.3 2 -4 11 380.86 20.2 2 -4 11 378.36 20.2 -3 4 -11 76.09 11.4 -3 4 -11 69.69 9.7 3 -4 11 68.59 9.7 3 -4 11 63.59 9.3 -4 4 -11 313.17 19.2 -4 4 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1166.08 52.29 -9 -3 11 1099.89 51.79 -9 -3 11 1149.98 52.09 8 3 -11 909.51 44.2 8 3 -11 904.21 43.7 -8 -3 11 992.4 44.5 -8 -3 11 1017.2 44.7 7 3 -11 250.07 17.7 7 3 -11 251.47 16.8 -7 -3 11 250.97 17.5 -7 -3 11 254.77 17.5 6 3 -11 697.33 33.6 6 3 -11 699.13 33.2 -6 -3 11 715.33 33.7 -6 -3 11 672.73 33.4 5 3 -11 1608.14 68.39 5 3 -11 1594.14 68.09 -5 -3 11 1626.24 68.49 -5 -3 11 1533.65 67.99 4 3 -11 720.43 33.9 4 3 -11 712.63 33.3 -4 -3 11 720.03 33.8 -4 -3 11 720.33 33.7 3 3 -11 208.38 13.7 3 3 -11 218.08 14.8 -3 -3 11 215.18 14.6 -3 -3 11 208.68 14.5 2 3 -11 158.08 13 2 3 -11 167.28 12 -2 -3 11 166.78 13 -2 -3 11 163.68 12.8 1 3 -11 17.9 6 1 3 -11 28.3 5.6 -1 -3 11 24.2 6 -1 -3 11 39.9 7.1 0 3 -11 142.09 11.8 0 -3 11 107.89 11.4 0 -3 11 117.79 11.4 -1 3 -11 22.1 6 1 -3 11 17.5 5.8 1 -3 11 24.3 6.1 -2 3 -11 180.58 13.5 2 -3 11 175.18 13.4 2 -3 11 181.58 13.1 -3 3 -11 59.49 9.4 -3 3 -11 72.89 8.8 3 -3 11 54.29 7.5 3 -3 11 74.19 10.4 -4 3 -11 360.76 20.7 -4 3 -11 355.06 19.7 4 -3 11 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2 -11 293.37 19 8 2 -11 275.27 19.4 -8 -2 11 318.47 20 -8 -2 11 321.27 19.9 7 2 -11 47.9 8.9 7 2 -11 47.9 9.2 -7 -2 11 30.5 8.6 -7 -2 11 38.2 8.6 6 2 -11 2384.86 96.79 6 2 -11 2247.78 96.99 -6 -2 11 2313.87 97.09 -6 -2 11 2280.77 96.79 5 2 -11 2156.78 88.39 5 2 -11 2158.78 89.09 -5 -2 11 2041 88.49 -5 -2 11 2062.79 88.79 4 2 -11 225.68 13.9 4 2 -11 215.08 14.6 -4 -2 11 152.58 13.7 -4 -2 11 158.58 13.7 3 2 -11 73.49 8.9 3 2 -11 50.99 7.9 -3 -2 11 52.79 7.9 -3 -2 11 70.39 10.2 2 2 -11 243.98 16.1 2 2 -11 239.08 14.9 -2 -2 11 248.48 16 -2 -2 11 245.38 16.1 1 2 -11 1273.27 57.19 -1 -2 11 1316.77 57.19 -1 -2 11 1358.86 57.39 0 2 -11 1366.26 59.99 0 -2 11 1380.96 59.79 0 -2 11 1410.26 60.09 -1 2 -11 338.97 19.9 1 -2 11 371.26 19.8 1 -2 11 367.16 20.1 -2 2 -11 22.5 7.2 -2 2 -11 25.1 7.6 2 -2 11 34.8 7.5 2 -2 11 35.4 7.5 -3 2 -11 216.58 15.5 -3 2 -11 220.18 16.9 3 -2 11 196.98 15.3 3 -2 11 198.88 14.2 -4 2 -11 603.14 31.4 -4 2 -11 636.74 32.5 4 -2 11 687.93 32 4 -2 11 656.13 30.9 -5 2 -11 560.44 29.4 -5 2 -11 579.04 30.2 5 -2 11 583.84 29.5 5 -2 11 596.64 28.5 -6 2 -11 24 9 -6 2 -11 23.2 8.6 6 -2 11 24.7 8.4 6 -2 11 17.4 7.2 -7 2 -11 70.09 11.1 -7 2 -11 91.59 13.6 7 -2 11 82.89 12.3 7 -2 11 92.09 13.5 -8 2 -11 72.79 11.3 -8 2 -11 66.19 11.9 8 -2 11 60.39 10.5 8 -2 11 70.89 10.3 -9 2 -11 169.08 18.1 -9 2 -11 160.98 17.1 9 -2 11 169.38 20 -10 2 -11 185.48 19.3 10 -2 11 220.48 23.1 14 1 -11 77.69 14.4 14 1 -11 68.99 14 -14 -1 11 55.39 12.9 -14 -1 11 54.49 12.3 13 1 -11 30.6 10.5 13 1 -11 30.2 12 -13 -1 11 32.3 12.7 -13 -1 11 20.3 10.7 12 1 -11 -6.3 8.9 12 1 -11 -6 9.8 -12 -1 11 0.4 10.2 -12 -1 11 1.2 9.1 11 1 -11 252.57 20.8 11 1 -11 264.77 19.6 -11 -1 11 250.77 20.4 -11 -1 11 268.27 20.8 10 1 -11 161.38 15.5 10 1 -11 149.29 16.6 -10 -1 11 172.08 16.7 -10 -1 11 161.98 16.8 9 1 -11 25.4 7.5 9 1 -11 30 9.6 -9 -1 11 36.5 9.9 -9 -1 11 18.8 7.8 8 1 -11 195.98 15.9 8 1 -11 184.78 15.1 -8 -1 11 199.28 16.1 -8 -1 11 203.68 16.3 7 1 -11 79.09 11 7 1 -11 68.99 9.8 -7 -1 11 72.89 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44.8 8 9 -14 937.41 46.2 -8 -9 14 904.71 45.5 -8 -9 14 858.31 45.6 7 9 -14 209.98 20.5 7 9 -14 216.58 19.1 -7 -9 14 221.38 20 -7 -9 14 198.08 20.4 6 9 -14 37.2 10.3 6 9 -14 34.3 10.3 -6 -9 14 63.39 12.3 -6 -9 14 49.9 11.4 5 9 -14 323.57 23.2 5 9 -14 342.87 22 -5 -9 14 305.07 22.6 -5 -9 14 357.16 22.8 4 9 -14 130.19 16.1 4 9 -14 139.79 15.1 -4 -9 14 130.09 15.7 -4 -9 14 153.08 15.8 3 9 -14 17.9 9 3 9 -14 12.3 7.9 -3 -9 14 7.7 7.6 -3 -9 14 0.9 8.2 2 9 -14 147.69 15.4 2 9 -14 137.69 14 -2 -9 14 134.49 14.6 -2 -9 14 130.89 14.5 1 9 -14 113.89 14.3 1 9 -14 118.39 13.1 -1 -9 14 121.09 13.7 -1 -9 14 121.59 13.7 0 9 -14 189.48 14.7 0 9 -14 195.18 16 0 -9 14 190.18 15.4 0 -9 14 194.48 15.7 -1 9 -14 158.58 13.5 -1 9 -14 169.68 14.7 1 -9 14 147.19 13.9 1 -9 14 144.09 14.3 -2 9 -14 221.58 14.5 -2 9 -14 197.58 15.3 2 -9 14 175.98 14.9 2 -9 14 169.58 15.3 -3 9 -14 60.59 9.1 3 -9 14 38.2 8.4 3 -9 14 44.1 8.2 -4 9 -14 9 6.8 4 -9 14 7.9 6.9 4 -9 14 10.9 7.3 -5 9 -14 210.38 17.1 -5 9 -14 189.78 14.7 5 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371.06 27 -9 -7 14 379.26 26 8 7 -14 587.44 32.5 8 7 -14 600.04 33.6 -8 -7 14 592.14 33.3 -8 -7 14 578.34 32.8 7 7 -14 184.98 19.2 7 7 -14 175.58 17.7 -7 -7 14 159.48 17.8 -7 -7 14 174.28 18.7 6 7 -14 284.17 20.9 6 7 -14 275.77 20 -6 -7 14 282.17 20.4 -6 -7 14 245.38 20.1 5 7 -14 448.56 27.6 5 7 -14 452.75 26.9 -5 -7 14 528.05 28 -5 -7 14 537.55 28.3 4 7 -14 691.63 37.5 4 7 -14 705.13 37.1 -4 -7 14 856.71 38.4 -4 -7 14 849.12 38.3 3 7 -14 1110.79 52.39 3 7 -14 1070.49 52.79 -3 -7 14 1275.97 53.49 -3 -7 14 1252.67 53.39 2 7 -14 189.38 15.9 2 7 -14 184.88 15 -2 -7 14 161.68 15.4 -2 -7 14 183.08 15.8 1 7 -14 637.84 32.6 1 7 -14 670.83 32.1 -1 -7 14 696.93 32.8 -1 -7 14 650.53 32.8 0 7 -14 252.17 17.2 0 7 -14 276.27 16.9 0 -7 14 217.28 17.2 0 -7 14 214.68 16.4 -1 7 -14 5.5 6.3 -1 7 -14 4 6.7 1 -7 14 18.5 8.1 1 -7 14 21.4 7.3 -2 7 -14 123.29 13.5 2 -7 14 159.68 14.4 2 -7 14 144.59 13.5 -3 7 -14 49.1 8.6 3 -7 14 44.1 8.4 3 -7 14 35.1 8.4 -4 7 -14 36.2 8.4 -4 7 -14 48.2 10.5 4 -7 14 30 7.8 4 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441.36 24.8 4 4 -14 310.97 20.7 4 4 -14 312.67 19.9 -4 -4 14 301.07 20.8 -4 -4 14 323.57 20.7 3 4 -14 -2.7 6.5 3 4 -14 2.5 6.3 -3 -4 14 0.3 6.8 -3 -4 14 3.3 7.1 2 4 -14 0.9 6.2 2 4 -14 1.4 7.1 -2 -4 14 4.9 6.9 -2 -4 14 0.9 7.2 1 4 -14 110.09 13.7 1 4 -14 108.89 13 -1 -4 14 103.59 13.6 -1 -4 14 103.99 14 0 4 -14 455.85 25.5 0 -4 14 465.75 25.3 0 -4 14 438.56 25.5 -1 4 -14 212.78 17.1 1 -4 14 225.38 17.5 1 -4 14 210.08 16.9 -2 4 -14 21.2 8 -2 4 -14 19.4 9.6 2 -4 14 22.9 8.7 2 -4 14 21.2 8.5 -3 4 -14 1.7 9.7 -3 4 -14 3 7.5 3 -4 14 -3 7.9 3 -4 14 1 7.4 -4 4 -14 162.98 16.6 -4 4 -14 177.08 18.8 4 -4 14 170.08 16.7 4 -4 14 170.68 15.9 -5 4 -14 394.56 23.8 -5 4 -14 391.56 25.3 5 -4 14 337.87 22.2 5 -4 14 334.97 23.2 -6 4 -14 252.07 19.7 -6 4 -14 231.28 20.3 6 -4 14 197.78 20.6 6 -4 14 222.68 18.2 -7 4 -14 4.5 9.2 -7 4 -14 -0.9 10.7 7 -4 14 3.2 8.9 7 -4 14 -1 12.7 13 3 -14 164.18 20.3 13 3 -14 153.58 21.3 -13 -3 14 146.29 19.9 -13 -3 14 124.59 18.1 12 3 -14 22 13.4 12 3 -14 35.8 12.4 -12 -3 14 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8.4 2 -3 14 1.9 7.5 -3 3 -14 18.4 9.5 -3 3 -14 29.5 11.6 3 -3 14 24.7 9.7 3 -3 14 22.9 9 -4 3 -14 110.69 13.9 -4 3 -14 118.39 15.5 4 -3 14 124.79 15 4 -3 14 126.89 16.4 -5 3 -14 89.49 13.7 -5 3 -14 110.59 16.8 5 -3 14 132.39 15.7 5 -3 14 123.99 17.3 -6 3 -14 39.8 11 -6 3 -14 26.4 10.9 6 -3 14 31.8 12.9 6 -3 14 41.1 10.2 -7 3 -14 5 11.1 -7 3 -14 13.3 10.8 7 -3 14 10.9 9.8 7 -3 14 14.1 13.8 13 2 -14 241.68 24 13 2 -14 242.38 27.6 -13 -2 14 195.68 26.4 -13 -2 14 222.88 26 12 2 -14 93.69 17.3 12 2 -14 78.69 13.7 -12 -2 14 77.69 14.9 -12 -2 14 121.09 18.6 11 2 -14 10.3 11.3 11 2 -14 14.4 10.9 -11 -2 14 -0.3 10.7 -11 -2 14 11.9 12.3 10 2 -14 189.78 21.3 10 2 -14 181.18 18.9 -10 -2 14 145.19 20.5 -10 -2 14 143.49 20.4 9 2 -14 67.59 11.8 9 2 -14 53.39 12.2 -9 -2 14 84.89 13.6 -9 -2 14 89.89 14.9 8 2 -14 20.5 9.9 8 2 -14 30.4 9.1 -8 -2 14 17.2 9.7 -8 -2 14 30.6 11.2 7 2 -14 136.49 17.4 7 2 -14 154.38 16.1 -7 -2 14 185.08 18 -7 -2 14 166.78 18.7 6 2 -14 341.77 21.7 6 2 -14 309.77 22.6 -6 -2 14 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201.48 26.8 1 -5 18 230.78 26.7 1 -5 18 215.08 23.6 8 4 -18 336.77 26.8 8 4 -18 301.17 31 -8 -4 18 323.17 29.3 -8 -4 18 331.77 31.5 7 4 -18 0.7 13.7 7 4 -18 -8.6 13.1 -7 -4 18 5.4 14.5 -7 -4 18 -0.7 14.4 6 4 -18 259.07 25.9 6 4 -18 222.18 23.5 -6 -4 18 248.78 25.6 -6 -4 18 239.68 26.1 5 4 -18 327.67 25.9 5 4 -18 343.57 28.3 -5 -4 18 342.87 28.3 -5 -4 18 338.77 28.5 4 4 -18 95.29 15 4 4 -18 121.49 17.1 -4 -4 18 129.69 18.2 -4 -4 18 133.49 18 3 4 -18 1.1 11.6 -3 -4 18 5.8 13.5 -3 -4 18 1.4 12 2 4 -18 5.2 13.4 -2 -4 18 2.1 12.3 -2 -4 18 12.9 13.5 1 4 -18 74.59 15 -1 -4 18 86.29 15.9 -1 -4 18 106.59 16.8 0 4 -18 47.9 13 0 -4 18 36.7 13.5 0 -4 18 77.09 14.9 -8 -3 18 54.29 17.5 7 3 -18 99.59 17 7 3 -18 85.29 15.1 -7 -3 18 116.89 18.3 -7 -3 18 90.19 16.8 6 3 -18 640.84 36.9 6 3 -18 645.24 39 -6 -3 18 639.84 39.1 -6 -3 18 644.44 39.3 5 3 -18 751.12 41.5 -5 -3 18 710.73 41.3 -5 -3 18 685.23 40.6 -4 -3 18 109.59 16.7 -4 -3 18 123.69 18.4 3 3 -18 20.1 14.5 -3 -3 18 25.9 14.3 -3 -3 18 33.1 14.3 2 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16.2 -3 -6 19 134.59 19.1 -4 -5 19 -1.4 14.4 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 3.297 -3 1 0 10.093 -1 1 0 4.422 0 1 0 3.383 4 -4 1 17.877 3 -3 1 13.376 2 -2 1 9.039 0 -1 1 3.488 1 -1 1 5.048 -3 0 1 9.584 -1 0 1 3.811 0 0 1 2.972 1 0 1 4.992 3 0 1 11.118 -1 1 1 5.600 3 1 1 12.339 -1 2 1 8.449 -1 3 1 11.627 1 -5 2 15.934 4 -5 2 20.423 3 -4 2 15.982 4 -4 2 18.314 5 -4 2 20.987 1 -3 2 10.176 3 -3 2 14.047 1 -1 2 7.015 0 0 2 5.951 -2 1 2 8.986 -1 2 2 10.468 4 -5 3 21.064 1 -4 3 13.557 3 -4 3 16.859 4 -4 3 19.243 5 -4 3 21.951 0 -3 3 10.518 -1 -1 3 8.067 4 -5 4 22.134