#------------------------------------------------------------------------------ #$Date: 2021-10-12 01:13:47 +0300 (Tue, 12 Oct 2021) $ #$Revision: 269889 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564902.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_1564902 loop_ _publ_author_name 'Su, Jian' 'Yuan, Shuai' 'Cheng, Yi-Xun' 'Yang, Zhi-Mei' 'Zuo, Jing-Lin' _publ_section_title ; Coordination-Bond-Directed Synthesis of Hydrogen-bonded Organic Frameworks from Metal--Organic Frameworks as Templates ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03962H _journal_year 2021 _chemical_formula_moiety 'C34 H20 O8 S4' _chemical_formula_sum 'C34 H20 O8 S4' _chemical_formula_weight 684.74 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-09-09 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-15 deposited with the CCDC. 2021-10-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.997(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.495(10) _cell_length_b 34.798(16) _cell_length_c 8.801(5) _cell_measurement_reflns_used 2604 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 23.88 _cell_measurement_theta_min 2.34 _cell_volume 6116(5) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1139 _diffrn_reflns_av_unetI/netI 0.1337 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 21673 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.525 _diffrn_reflns_theta_min 2.030 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.183 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5606 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1327 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.7521. The \l/2 correction factor is Not present. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 0.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle-like _exptl_crystal_F_000 1408 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.431 _refine_diff_density_min -0.317 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 213 _refine_ls_number_reflns 6285 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 0.989 _refine_ls_R_factor_all 0.1327 _refine_ls_R_factor_gt 0.0713 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1094P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2039 _refine_ls_wR_factor_ref 0.2313 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2902 _reflns_number_total 6285 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TTFTB_HOF.res created by SHELXL-2014/7 TITL TTFTB_HOF.res in C2/c REM Old TITL TTFTB_HOF in C2/c REM SHELXT solution in C2/c REM R1 0.341, Rweak 0.043, Alpha 0.093, Orientation as input REM Formula found by SHELXT: C14 N3 O3 S2 CELL 0.71073 20.4947 34.7982 8.8011 90 102.997 90 ZERR 4 0.01 0.0164 0.0045 0 0.013 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O S UNIT 136 80 32 16 DFIX 0.86 O4 H4a DFIX 1.81 H4a C18 DFIX 2.4 H4a O3 DELU 0.002 0.001 O4 C18 L.S. 10 PLAN 4 TEMP 23 LIST 6 ABIN fmap 2 acta REM REM REM WGHT 0.109400 FVAR 0.17795 S2 4 0.560341 0.412456 0.379287 11.00000 0.05262 0.02069 = 0.04295 -0.00046 -0.01117 0.00158 S1 4 0.563476 0.505023 0.368378 11.00000 0.05301 0.02159 = 0.05478 -0.00159 -0.01495 -0.00199 O2 3 0.736353 0.672165 0.698666 11.00000 0.09805 0.05811 = 0.08134 -0.02724 0.00781 -0.04129 AFIX 147 H2 2 0.748449 0.693116 0.737642 11.00000 -1.50000 AFIX 0 C10 1 0.500000 0.439709 0.250000 10.50000 0.04379 0.01827 = 0.02954 0.00000 -0.00945 0.00000 C9 1 0.500000 0.477535 0.250000 10.50000 0.03290 0.02453 = 0.04802 0.00000 -0.00592 0.00000 C11 1 0.526376 0.367561 0.308877 11.00000 0.04885 0.01797 = 0.03736 0.00078 -0.00474 0.00191 C8 1 0.530097 0.550367 0.305329 11.00000 0.05426 0.02930 = 0.03299 0.00018 0.00645 0.00158 O3 3 0.709695 0.231304 0.673743 11.00000 0.11728 0.08033 = 0.11579 0.05878 0.04676 0.06364 C5 1 0.572649 0.582950 0.371365 11.00000 0.05184 0.02346 = 0.04650 -0.00767 0.01018 -0.01032 C12 1 0.559740 0.333338 0.396905 11.00000 0.06250 0.02430 = 0.04556 -0.00106 -0.00978 0.00095 C6 1 0.612863 0.580200 0.517686 11.00000 0.06104 0.02704 = 0.04399 -0.00509 0.00772 -0.01326 AFIX 43 H6 2 0.612083 0.557914 0.575575 11.00000 -1.20000 AFIX 0 C7 1 0.655798 0.610916 0.582425 11.00000 0.07077 0.03850 = 0.04419 -0.01065 0.00481 -0.01628 AFIX 43 H7 2 0.682835 0.609062 0.682308 11.00000 -1.20000 AFIX 0 C4 1 0.577955 0.615432 0.284911 11.00000 0.07866 0.02970 = 0.04107 -0.00154 0.00502 -0.00853 AFIX 43 H4 2 0.553308 0.617069 0.182580 11.00000 -1.20000 AFIX 0 C15 1 0.618026 0.270279 0.570044 11.00000 0.07869 0.03335 = 0.05655 0.00066 0.00496 0.01493 C2 1 0.656525 0.642971 0.495574 11.00000 0.08677 0.02682 = 0.06063 -0.00839 0.01007 -0.01592 C17 1 0.628141 0.326096 0.416156 11.00000 0.05701 0.03661 = 0.06729 0.01310 0.00354 0.01450 AFIX 43 H17 2 0.654722 0.341946 0.370069 11.00000 -1.20000 AFIX 0 C13 1 0.520414 0.308471 0.463589 11.00000 0.06317 0.03703 = 0.06636 0.01883 -0.00463 -0.00150 AFIX 43 H13 2 0.474689 0.312694 0.450730 11.00000 -1.20000 AFIX 0 O4 3 0.616290 0.218469 0.738288 11.00000 0.11968 0.08085 = 0.17250 0.08991 0.00710 0.01709 C3 1 0.617954 0.644629 0.345733 11.00000 0.09493 0.03193 = 0.05459 -0.00101 0.01835 -0.01628 AFIX 43 H3 2 0.619731 0.666435 0.285701 11.00000 -1.20000 AFIX 0 C14 1 0.551060 0.277445 0.549123 11.00000 0.07516 0.03616 = 0.07482 0.02355 0.00185 -0.00263 AFIX 43 H14 2 0.525141 0.260874 0.593982 11.00000 -1.20000 AFIX 0 O1 3 0.698660 0.707059 0.488582 11.00000 0.22358 0.07739 = 0.10664 0.01304 -0.02159 -0.09641 C16 1 0.654995 0.295449 0.503517 11.00000 0.06857 0.04832 = 0.06164 0.00889 0.00706 0.02445 AFIX 43 H16 2 0.700847 0.291282 0.519129 11.00000 -1.20000 AFIX 0 C18 1 0.649524 0.236436 0.663312 11.00000 0.09822 0.04317 = 0.10442 0.03869 0.00277 0.02844 C1 1 0.700460 0.677014 0.562719 11.00000 0.11237 0.05526 = 0.06929 -0.01232 0.00603 -0.04498 H4A 2 0.630827 0.201321 0.800065 11.00000 -1.20000 HKLF 4 REM TTFTB_HOF.res in C2/c REM R1 = 0.0713 for 2902 Fo > 4sig(Fo) and 0.1327 for all 6285 data REM 213 parameters refined using 4 restraints END WGHT 0.1097 0.0000 REM Highest difference peak 0.431, deepest hole -0.317, 1-sigma level 0.059 Q1 1 0.4713 0.4531 0.3112 11.00000 0.05 0.43 Q2 1 0.6421 0.2063 0.5796 11.00000 0.05 0.35 Q3 1 0.6250 0.2040 0.5936 11.00000 0.05 0.35 Q4 1 0.6068 0.5940 0.2738 11.00000 0.05 0.34 REM The information below was added by Olex2. REM REM R1 = 0.0713 for 2902 Fo > 4sig(Fo) and 0.1327 for all 21833 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.43, deepest hole -0.32 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1327 REM R1_gt = 0.0713 REM wR_ref = 0.2313 REM GOOF = 0.988 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 21833 REM Reflections_gt = 2902 REM Parameters = n/a REM Hole = -0.32 REM Peak = 0.43 REM Flack = n/a ; _cod_data_source_file d1sc03962h2.cif _cod_data_source_block TTFTB_HOF _cod_database_code 1564902 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 2. Restrained distances O4-H4A 0.86 with sigma of 0.02 H4A-C18 1.81 with sigma of 0.02 H4A-O3 2.4 with sigma of 0.02 3. Rigid bond restraints O4, C18 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001 4.a Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C4(H4), C17(H17), C13(H13), C3(H3), C14(H14), C16(H16) 4.b Idealised tetrahedral OH refined as rotating group: O2(H2) ; _shelx_fab_file ; -25 1 1 -2.5143 0.0357 -25 1 2 1.6578 -0.0481 -25 1 3 -4.3658 0.0285 -25 1 4 -6.5539 -0.0262 -25 3 1 -11.2205 0.0335 -25 3 2 -7.8907 -0.0355 -25 3 3 -2.5095 0.0101 -25 3 4 2.9502 -0.0158 -25 5 1 -4.6901 0.0121 -25 5 2 -2.3768 -0.0350 -25 5 3 -1.4632 0.0131 -25 5 4 -0.3836 0.0186 -25 7 1 5.3917 -0.0279 -25 7 2 -5.5919 -0.0075 -25 7 4 -0.8197 0.0216 -25 9 2 -6.4973 -0.0388 -25 9 3 5.6842 -0.0051 -24 0 2 -6.8395 0.0062 -24 0 4 16.8793 -0.1278 -24 0 6 4.5137 -0.0076 -24 2 1 4.7291 0.0287 -24 2 2 2.9053 -0.0067 -24 2 3 -1.4961 0.0102 -24 2 4 6.2312 0.0255 -24 2 5 -1.9327 -0.0249 -24 2 6 -3.4925 0.0195 -24 4 1 6.4661 -0.0155 -24 4 2 5.3022 -0.0205 -24 4 3 -0.3991 0.0090 -24 4 4 4.0405 -0.0278 -24 4 5 3.7734 -0.0099 -24 6 1 7.1510 0.0131 -24 6 2 7.3280 -0.0107 -24 6 3 3.7228 -0.0069 -24 6 4 8.5074 0.0139 -24 6 5 -1.3084 0.0090 -24 8 1 -1.5182 -0.0503 -24 8 2 9.5410 -0.0059 -24 8 3 1.2847 -0.0004 -24 8 4 0.0445 -0.0281 -24 8 5 -2.3855 0.0383 -24 10 1 1.7013 -0.0497 -24 10 2 0.2892 -0.0168 -24 10 3 1.2031 -0.0146 -24 10 4 5.5054 -0.0479 -24 10 5 -2.3330 0.0293 -24 12 1 4.2878 -0.0157 -24 12 2 0.3722 -0.0313 -24 12 3 -1.2645 0.0034 -24 12 4 1.2828 -0.0745 -24 14 1 -1.3387 0.0163 -24 14 2 6.5253 -0.0280 -24 14 3 0.1600 0.0211 -23 1 1 0.9318 -0.0321 -23 1 2 2.7818 -0.0071 -23 1 3 1.2931 0.0317 -23 1 4 -6.2218 0.0263 -23 1 5 1.0335 -0.0175 -23 1 6 -9.7011 0.0119 -23 3 1 9.5580 0.0368 -23 3 2 1.8422 0.0101 -23 3 3 2.2618 -0.0226 -23 3 4 0.8610 -0.0088 -23 3 5 -2.5843 0.0096 -23 3 6 4.5974 -0.0137 -23 5 1 -2.3876 -0.0438 -23 5 2 0.1512 0.0038 -23 5 3 0.8865 0.0209 -23 5 4 -8.3403 -0.0165 -23 5 5 4.6911 0.0012 -23 5 6 0.1149 0.0246 -23 7 1 -4.0271 0.0220 -23 7 2 -5.9951 -0.0177 -23 7 3 -0.6648 -0.0061 -23 7 4 4.5274 -0.0054 -23 7 5 4.5932 0.0083 -23 7 6 -8.2829 0.0215 -23 9 1 1.9478 -0.0141 -23 9 2 2.4069 0.0155 -23 9 3 -0.4732 0.0070 -23 9 4 5.3348 -0.0263 -23 9 5 0.7058 0.0107 -23 9 6 -5.5242 0.0062 -23 11 1 2.4877 -0.0027 -23 11 2 3.9435 -0.0006 -23 11 3 -2.2176 -0.0016 -23 11 4 -9.5717 -0.0126 -23 11 5 -5.1040 0.0055 -23 11 6 -18.9823 -0.0071 -23 13 1 -1.1553 -0.0143 -23 13 2 -8.2787 0.0103 -23 13 3 4.6185 -0.0059 -23 13 4 1.7013 -0.0276 -23 13 5 -2.2517 0.0149 -23 15 1 1.4961 -0.0034 -23 15 2 3.7711 -0.0211 -23 15 3 -0.2093 0.0125 -23 15 4 14.4725 0.0022 -23 15 5 4.1150 -0.0032 -23 17 1 1.0980 -0.0233 -23 17 2 6.7107 -0.0269 -23 17 3 3.1703 -0.0132 -23 17 4 -3.7571 -0.0066 -23 19 2 -2.6569 -0.0224 -23 19 3 3.1203 -0.0446 -22 0 2 5.3811 0.1596 -22 0 4 -8.7431 -0.0998 -22 0 6 9.5693 -0.0826 -22 2 1 -4.7825 0.0093 -22 2 2 4.5130 -0.0314 -22 2 3 5.2501 0.0019 -22 2 4 -6.1221 0.0248 -22 2 5 1.4201 -0.0014 -22 2 6 -1.4786 0.0252 -22 2 7 -4.7577 -0.0099 -22 4 1 -1.2005 -0.0195 -22 4 2 -0.4768 0.0342 -22 4 3 0.6542 0.0011 -22 4 4 1.0069 -0.0162 -22 4 5 -7.5930 0.0123 -22 4 6 -5.4477 -0.0122 -22 4 7 -1.0510 -0.0132 -22 6 1 2.1442 0.0124 -22 6 2 -1.0445 -0.0227 -22 6 3 -1.1831 0.0048 -22 6 4 4.5544 0.0007 -22 6 5 -5.4847 -0.0046 -22 6 6 2.5744 0.0164 -22 6 7 9.4775 0.0017 -22 8 1 1.7531 0.0062 -22 8 2 1.1823 0.0256 -22 8 3 0.7276 0.0091 -22 8 4 -6.4641 -0.0147 -22 8 5 1.9460 -0.0004 -22 8 6 6.2880 -0.0042 -22 8 7 13.5771 0.0335 -22 10 1 -7.5620 0.0154 -22 10 2 -10.9207 -0.0146 -22 10 3 1.7091 0.0069 -22 10 4 6.4158 0.0153 -22 10 5 -2.8437 -0.0167 -22 10 6 14.5154 0.0040 -22 10 7 11.3679 0.0273 -22 12 1 2.7375 0.0045 -22 12 2 1.1598 0.0405 -22 12 3 -6.8075 -0.0104 -22 12 4 7.8634 -0.0007 -22 12 5 0.2937 0.0175 -22 12 6 7.4410 -0.0229 -22 14 1 -0.5852 -0.0239 -22 14 2 1.4117 -0.0107 -22 14 3 2.9370 0.0088 -22 14 4 2.4151 0.0080 -22 14 5 0.7841 -0.0075 -22 14 6 -6.8036 -0.0009 -22 16 1 -4.8172 -0.0016 -22 16 2 -5.2968 0.0001 -22 16 3 6.0427 -0.0247 -22 16 4 -6.4976 -0.0012 -22 16 5 0.4484 0.0246 -22 18 1 -4.6205 -0.0071 -22 18 2 4.1740 -0.0099 -22 18 3 -0.4833 0.0044 -22 18 4 11.5108 -0.0195 -22 18 5 5.3425 0.0068 -22 20 1 0.2340 -0.0200 -22 20 2 -6.0739 0.0152 -22 20 3 -1.2120 -0.0616 -22 20 4 3.1705 -0.0103 -22 22 2 -4.2783 0.0240 -22 22 3 -1.0960 -0.0725 -21 1 1 -4.7096 -0.1040 -21 1 2 -2.7206 -0.0491 -21 1 3 -4.8051 0.0328 -21 1 4 9.6724 0.0131 -21 1 5 -6.2339 0.0146 -21 1 6 0.8939 0.0243 -21 1 7 4.7700 -0.0278 -21 1 8 -8.7098 0.0228 -21 3 1 5.8841 0.0681 -21 3 2 -5.3764 0.0112 -21 3 3 -7.7031 -0.0248 -21 3 4 -3.5101 0.0027 -21 3 5 8.6740 0.0035 -21 3 6 6.0435 -0.0065 -21 3 7 -3.7814 0.0127 -21 3 8 0.5907 0.0148 -21 5 1 -1.7420 -0.0468 -21 5 2 4.6646 0.0102 -21 5 3 -6.5748 0.0117 -21 5 4 -3.8334 -0.0070 -21 5 5 1.5713 0.0005 -21 5 6 1.9480 0.0084 -21 5 7 -2.9361 -0.0028 -21 5 8 0.6645 0.0254 -21 7 1 0.4473 0.0464 -21 7 2 -4.8627 -0.0069 -21 7 3 -4.7996 0.0023 -21 7 4 -5.2150 0.0175 -21 7 5 -4.6373 -0.0113 -21 7 6 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-49.1340 0.0159 1 7 3 -0.2448 0.0274 1 7 4 -19.1858 0.0266 1 7 5 1.8366 -0.0232 1 7 6 -3.9864 0.0230 1 7 7 -2.3538 -0.0167 1 7 8 -0.2645 -0.0253 1 7 9 3.1323 0.0313 1 7 10 0.6861 -0.0233 1 9 0 -10.0180 -0.0163 1 9 1 -5.7125 0.0315 1 9 2 10.5571 -0.0391 1 9 3 -2.5300 -0.0246 1 9 4 9.6796 -0.0095 1 9 5 -1.6316 0.0053 1 9 6 2.3448 -0.0117 1 9 7 -2.7355 0.0127 1 9 8 -7.4080 0.0161 1 9 9 -0.7358 -0.0183 1 9 10 0.9233 0.0272 1 11 0 3.4811 0.0016 1 11 1 3.0158 -0.0391 1 11 2 -2.6007 0.0149 1 11 3 3.2920 0.0115 1 11 4 -7.0805 -0.0060 1 11 5 1.2971 -0.0069 1 11 6 -0.1895 0.0167 1 11 7 -4.8591 -0.0109 1 11 8 4.2118 0.0105 1 11 9 -3.0220 0.0239 1 11 10 -4.5247 -0.0070 1 13 0 0.0143 -0.0157 1 13 1 -0.0775 0.0333 1 13 2 -3.4107 -0.0397 1 13 3 -3.5965 -0.0050 1 13 4 9.6502 0.0020 1 13 5 -2.1586 0.0056 1 13 6 -1.9135 -0.0019 1 13 7 2.6449 0.0125 1 13 8 0.9521 0.0195 1 13 9 -0.7002 -0.0260 1 13 10 0.5039 -0.0102 1 15 0 3.3115 -0.0039 1 15 1 -2.2373 -0.0039 1 15 2 -2.2294 0.0094 1 15 3 9.4972 0.0101 1 15 4 2.3153 -0.0097 1 15 5 -6.1639 0.0204 1 15 6 0.5302 0.0100 1 15 7 -1.0016 -0.0034 1 15 8 1.0272 0.0210 1 15 9 -1.7574 -0.0095 1 17 0 -17.8006 -0.0027 1 17 1 -16.1938 0.0211 1 17 2 11.3843 -0.0131 1 17 3 -6.1026 0.0041 1 17 4 -1.7889 0.0045 1 17 5 1.5228 -0.0013 1 17 6 2.5938 -0.0049 1 17 7 -0.2118 0.0142 1 17 8 4.7965 0.0127 1 17 9 -4.0370 0.0096 1 19 0 -0.8035 0.0059 1 19 1 13.9353 -0.0005 1 19 2 -4.5685 0.0076 1 19 3 2.5593 0.0080 1 19 4 -0.0716 -0.0123 1 19 5 -0.6374 0.0220 1 19 6 0.4861 -0.0077 1 19 7 -5.4849 -0.0018 1 19 8 4.3625 0.0093 1 19 9 -1.1351 0.0175 1 21 0 -1.2315 0.0016 1 21 1 -13.7563 0.0040 1 21 2 0.1515 -0.0015 1 21 3 -2.2602 -0.0135 1 21 4 -4.3418 0.0092 1 21 5 -7.8266 -0.0099 1 21 6 -1.7189 0.0113 1 21 7 3.2385 0.0111 1 21 8 -0.6120 0.0031 1 21 9 -0.2838 0.0363 1 23 0 -5.1382 0.0096 1 23 1 -6.8025 0.0010 1 23 2 7.9345 0.0145 1 23 3 -6.1295 0.0141 1 23 4 8.0680 -0.0108 1 23 5 -8.7899 0.0188 1 23 6 6.6904 -0.0054 1 23 7 -7.8729 0.0027 1 23 8 3.8408 -0.0021 1 25 0 5.3661 0.0054 1 25 1 4.6318 0.0022 1 25 2 3.0466 0.0038 1 25 3 5.3095 -0.0124 1 25 4 -0.6433 0.0249 1 25 5 -2.7879 -0.0195 1 25 6 4.3067 0.0209 1 25 7 -9.4232 0.0010 1 25 8 -0.6529 -0.0236 1 27 0 -6.1772 0.0123 1 27 1 -4.4293 -0.0010 1 27 2 -2.8174 0.0190 1 27 3 -2.8048 0.0052 1 27 4 6.6646 -0.0008 1 27 5 -2.7244 0.0093 1 27 6 4.4143 -0.0069 1 27 7 -5.6372 -0.0009 1 27 8 -11.3733 -0.0175 1 29 0 -1.2305 -0.0027 1 29 1 0.2849 -0.0106 1 29 2 -0.5016 -0.0092 1 29 3 3.4313 -0.0123 1 29 4 -1.0352 0.0161 1 29 5 -9.0496 -0.0324 1 29 6 6.3323 0.0266 1 29 7 -2.3898 -0.0309 1 31 0 3.1270 0.0072 1 31 1 -1.1055 -0.0045 1 31 2 8.5229 0.0076 1 31 3 -2.6780 -0.0018 1 31 4 3.1980 0.0054 1 31 5 0.8565 0.0047 1 31 6 -0.2509 -0.0200 1 31 7 5.4275 0.0477 1 33 0 3.3836 -0.0182 1 33 1 1.8824 -0.0029 1 33 2 2.5963 -0.0139 1 33 3 -2.4931 -0.0034 1 33 4 3.2401 -0.0093 1 33 5 3.6811 -0.0184 1 33 6 -1.9802 -0.0043 1 35 0 0.6617 -0.0029 1 35 1 2.8237 -0.0044 1 35 2 0.9271 0.0079 1 35 3 -5.4562 -0.0035 1 35 4 -2.9331 0.0150 1 35 5 -0.4980 -0.0066 1 35 6 -3.5241 0.0133 1 37 0 4.8303 -0.0126 1 37 1 1.7885 0.0076 1 37 2 0.7174 -0.0424 1 37 3 5.3042 0.0028 1 37 4 5.7731 -0.0296 1 37 5 -0.8324 -0.0038 1 39 0 -0.5677 -0.0138 1 39 1 -3.5344 -0.0060 1 39 2 3.7748 0.0012 1 39 3 2.5283 -0.0215 1 39 4 -2.5550 0.0255 1 41 0 11.2025 0.0199 1 41 1 5.5321 -0.0013 1 41 2 1.6529 -0.0155 1 41 3 -3.9429 0.0996 1 43 0 4.9582 -0.0835 1 43 1 -4.4135 0.1069 2 0 0 -116.3648 -0.7362 2 0 2 -62.4732 -0.6238 2 0 6 3.2301 0.4618 2 0 8 4.4898 -0.3129 2 0 10 -2.0359 -0.1844 2 2 0 -103.9383 0.1010 2 2 1 37.5781 0.0209 2 2 2 56.2168 0.1748 2 2 3 8.9864 -0.0652 2 2 4 7.2491 -0.1491 2 2 5 0.1821 0.0252 2 2 6 -1.5536 -0.1317 2 2 7 1.7641 0.0377 2 2 8 -2.9773 0.0794 2 2 9 -3.8829 -0.0322 2 2 10 -5.0624 0.0849 2 4 0 -59.5938 -0.1283 2 4 1 41.2360 0.0146 2 4 2 -26.0111 -0.0816 2 4 3 -20.3280 0.0331 2 4 4 1.5493 0.0800 2 4 5 -10.6389 -0.0245 2 4 6 4.8717 0.0742 2 4 7 -4.1613 -0.0151 2 4 8 -0.3443 -0.0349 2 4 9 -4.8268 0.0293 2 4 10 5.0004 -0.0240 2 6 0 38.4446 0.0739 2 6 1 -10.9178 -0.0206 2 6 2 36.7872 0.0493 2 6 3 6.5427 -0.0107 2 6 4 -0.7885 -0.0562 2 6 5 9.8490 0.0257 2 6 6 -2.7243 -0.0501 2 6 7 -0.2520 0.0207 2 6 8 -0.8882 0.0144 2 6 9 0.2885 -0.0346 2 6 10 -6.9055 0.0258 2 8 0 37.7726 -0.0480 2 8 1 38.0100 -0.0016 2 8 2 -14.1232 -0.0455 2 8 3 -11.4305 0.0052 2 8 4 -0.8340 0.0428 2 8 5 1.5302 -0.0303 2 8 6 -2.2830 0.0439 2 8 7 -2.0723 -0.0061 2 8 8 2.3278 -0.0113 2 8 9 -5.8654 0.0390 2 8 10 -6.6926 -0.0552 2 10 0 -5.3446 0.0399 2 10 1 -2.8539 -0.0214 2 10 2 -5.8924 0.0242 2 10 3 13.2745 -0.0125 2 10 4 -6.2812 -0.0212 2 10 5 12.9367 0.0198 2 10 6 -0.7151 -0.0269 2 10 7 -0.2147 0.0072 2 10 8 3.6109 0.0136 2 10 9 1.4871 -0.0200 2 10 10 5.4619 -0.0048 2 12 0 14.9952 -0.0049 2 12 1 -2.5641 0.0088 2 12 2 9.2949 -0.0273 2 12 3 3.3161 0.0037 2 12 4 9.1195 0.0202 2 12 5 -5.2747 -0.0170 2 12 6 -2.7626 0.0425 2 12 7 -5.3673 -0.0058 2 12 8 -0.1191 0.0102 2 12 9 1.2637 0.0136 2 12 10 2.0479 -0.1204 2 14 0 -15.3359 0.0011 2 14 1 -15.6983 0.0048 2 14 2 -3.2506 0.0227 2 14 3 10.1892 -0.0001 2 14 4 -4.4202 -0.0073 2 14 5 1.2286 0.0285 2 14 6 2.4634 -0.0148 2 14 7 3.8718 0.0009 2 14 8 -1.9534 0.0107 2 14 9 0.7615 -0.0319 2 16 0 22.2749 0.0156 2 16 1 6.0979 0.0072 2 16 2 0.7189 -0.0172 2 16 3 -4.2689 0.0159 2 16 4 -3.0145 0.0063 2 16 5 1.1723 -0.0053 2 16 6 -1.7666 0.0237 2 16 7 -0.0699 -0.0162 2 16 8 -4.2904 0.0221 2 16 9 11.0587 0.0153 2 18 0 -2.2894 -0.0124 2 18 1 -0.9012 0.0234 2 18 2 -9.8911 0.0078 2 18 3 5.3658 -0.0038 2 18 4 8.9786 -0.0027 2 18 5 -0.4993 0.0173 2 18 6 -0.2265 -0.0169 2 18 7 1.0542 0.0022 2 18 8 -1.5103 0.0014 2 18 9 4.7685 -0.0191 2 20 0 2.1744 0.0063 2 20 1 -11.1235 -0.0103 2 20 2 3.8839 0.0047 2 20 3 6.7123 0.0021 2 20 4 -2.6353 -0.0048 2 20 5 3.8853 0.0005 2 20 6 4.5592 0.0147 2 20 7 -0.6236 0.0050 2 20 8 -1.8051 0.0011 2 20 9 9.8277 0.0351 2 22 0 -2.0991 -0.0017 2 22 1 5.4373 0.0141 2 22 2 -3.4081 0.0049 2 22 3 3.3250 0.0056 2 22 4 -1.7015 0.0093 2 22 5 -1.2443 0.0055 2 22 6 -3.3170 -0.0148 2 22 7 0.6748 0.0050 2 22 8 6.3912 -0.0154 2 24 0 0.4643 0.0010 2 24 1 -1.9085 -0.0063 2 24 2 -0.8405 0.0147 2 24 3 9.8295 -0.0058 2 24 4 -1.1912 0.0109 2 24 5 1.0563 -0.0000 2 24 6 1.1772 0.0035 2 24 7 -0.4276 0.0013 2 24 8 -6.9577 -0.0337 2 26 0 3.4105 -0.0013 2 26 1 -2.3633 -0.0001 2 26 2 6.4063 0.0041 2 26 3 -0.0717 -0.0049 2 26 4 0.8617 0.0092 2 26 5 2.1902 -0.0071 2 26 6 -1.0389 -0.0091 2 26 7 1.2539 0.0032 2 26 8 11.2476 -0.0247 2 28 0 -4.4549 0.0014 2 28 1 0.4868 -0.0131 2 28 2 -0.7459 -0.0008 2 28 3 3.9191 -0.0210 2 28 4 1.9115 0.0165 2 28 5 6.6791 -0.0168 2 28 6 -2.1346 0.0055 2 28 7 6.8019 -0.0217 2 30 0 -1.7731 -0.0026 2 30 1 -6.0160 -0.0094 2 30 2 -1.5902 0.0059 2 30 3 0.4336 -0.0193 2 30 4 3.6072 0.0014 2 30 5 4.5649 -0.0018 2 30 6 -3.1465 -0.0060 2 30 7 -0.6247 0.0223 2 32 0 -4.3760 -0.0006 2 32 1 -1.1810 -0.0096 2 32 2 -3.3162 -0.0029 2 32 3 -1.4570 0.0028 2 32 4 -4.7248 -0.0017 2 32 5 -0.8947 -0.0367 2 32 6 -3.0193 0.0265 2 32 7 -5.6298 -0.1661 2 34 0 -2.2877 0.0004 2 34 1 2.3981 0.0009 2 34 2 2.3034 -0.0173 2 34 3 0.5281 -0.0085 2 34 4 1.8853 0.0206 2 34 5 3.2139 0.0022 2 34 6 -2.0794 -0.0643 2 36 0 -1.8101 -0.0071 2 36 1 -1.9615 -0.0014 2 36 2 -0.9814 0.0010 2 36 3 -4.4212 -0.0067 2 36 4 -2.0599 -0.0278 2 36 5 7.1703 -0.0187 2 38 0 1.1479 0.0106 2 38 1 2.2071 0.0172 2 38 2 -0.4068 -0.0339 2 38 3 -9.8490 0.0331 2 38 4 -2.9581 0.0454 2 38 5 6.5465 -0.0005 2 40 0 -2.2362 -0.0291 2 40 1 0.3250 0.0019 2 40 2 0.1233 0.0065 2 40 3 -3.5298 -0.0860 2 40 4 4.0029 -0.1082 2 42 0 -4.3255 0.0442 2 42 1 2.3745 0.0420 2 42 2 -4.2465 -0.0139 3 1 0 58.9525 0.1484 3 1 1 1.9634 0.0905 3 1 2 16.5669 0.2307 3 1 3 -21.1485 -0.1018 3 1 4 -4.3537 -0.0760 3 1 5 -2.9293 -0.0064 3 1 6 -0.5689 -0.1352 3 1 7 -0.8526 0.0614 3 1 8 -5.7138 0.0493 3 1 9 -4.5183 0.0102 3 1 10 1.5851 0.0822 3 3 0 -55.0461 -0.0626 3 3 1 98.1290 -0.0405 3 3 2 1.6612 -0.0986 3 3 3 29.4727 0.0769 3 3 4 -2.5691 0.0442 3 3 5 3.1585 0.0015 3 3 6 3.1150 0.0861 3 3 7 -5.7510 -0.0543 3 3 8 -0.3756 -0.0091 3 3 9 3.9613 0.0039 3 3 10 -1.2111 -0.0406 3 5 0 17.8493 0.0085 3 5 1 41.3343 0.0936 3 5 2 -1.3272 0.0509 3 5 3 -18.0061 -0.0539 3 5 4 -5.2490 -0.0178 3 5 5 -1.7983 0.0049 3 5 6 -4.9002 -0.0499 3 5 7 2.4212 0.0526 3 5 8 0.9126 0.0003 3 5 9 -2.5038 -0.0158 3 5 10 -7.2370 0.0138 3 7 0 -65.3832 -0.0103 3 7 1 -31.1425 -0.0829 3 7 2 4.4524 -0.0113 3 7 3 9.6399 0.0411 3 7 4 6.9163 0.0024 3 7 5 -4.6181 0.0031 3 7 6 6.3983 0.0324 3 7 7 4.9843 -0.0272 3 7 8 5.4751 0.0094 3 7 9 1.9764 0.0044 3 7 10 15.0016 -0.0242 3 9 0 50.7282 0.0293 3 9 1 5.9220 0.0643 3 9 2 24.9474 -0.0064 3 9 3 3.2889 -0.0212 3 9 4 -2.1799 0.0070 3 9 5 -5.1381 -0.0037 3 9 6 -10.3679 -0.0137 3 9 7 2.3930 0.0301 3 9 8 3.5072 -0.0105 3 9 9 7.2678 0.0084 3 9 10 -1.1227 -0.0788 3 11 0 -29.9882 0.0004 3 11 1 -9.4005 -0.0595 3 11 2 -17.0018 0.0355 3 11 3 1.0260 -0.0010 3 11 4 2.3999 0.0143 3 11 5 -3.9214 0.0058 3 11 6 1.9595 0.0250 3 11 7 7.7900 -0.0157 3 11 8 -2.0883 0.0085 3 11 9 -1.4776 -0.0098 3 13 0 16.2802 0.0363 3 13 1 13.2422 0.0364 3 13 2 7.0984 -0.0144 3 13 3 3.8975 0.0091 3 13 4 -13.6285 0.0066 3 13 5 0.9033 -0.0021 3 13 6 0.9029 0.0068 3 13 7 -1.3248 0.0039 3 13 8 -1.6044 -0.0051 3 13 9 8.3359 0.0098 3 15 0 -7.7981 0.0021 3 15 1 -4.1020 -0.0217 3 15 2 8.9081 0.0369 3 15 3 -6.6897 -0.0067 3 15 4 9.8318 0.0148 3 15 5 -1.1479 0.0069 3 15 6 1.1206 0.0082 3 15 7 -4.1452 -0.0282 3 15 8 1.0098 0.0004 3 15 9 -1.2258 -0.0007 3 17 0 -1.9308 0.0034 3 17 1 1.0828 0.0233 3 17 2 -2.5496 -0.0214 3 17 3 12.6885 0.0087 3 17 4 -5.3650 -0.0068 3 17 5 -1.5575 -0.0047 3 17 6 3.0650 0.0084 3 17 7 3.3373 -0.0111 3 17 8 -7.4734 0.0039 3 17 9 -6.1202 -0.0278 3 19 0 2.4875 -0.0038 3 19 1 -5.4307 -0.0072 3 19 2 7.0892 0.0192 3 19 3 -6.1740 -0.0016 3 19 4 -6.2053 0.0072 3 19 5 0.7495 0.0078 3 19 6 0.0214 -0.0028 3 19 7 5.5642 -0.0045 3 19 8 -0.3514 -0.0063 3 19 9 4.1988 -0.0313 3 21 0 -6.0637 -0.0059 3 21 1 15.5391 0.0147 3 21 2 -1.7509 -0.0118 3 21 3 4.2802 0.0056 3 21 4 6.9328 0.0023 3 21 5 3.4033 0.0003 3 21 6 4.1096 -0.0010 3 21 7 8.3791 0.0025 3 21 8 -9.0021 -0.0253 3 23 0 10.0531 -0.0054 3 23 1 -1.5747 -0.0031 3 23 2 1.1190 0.0207 3 23 3 -1.7156 0.0005 3 23 4 -3.4896 0.0087 3 23 5 8.6194 0.0097 3 23 6 0.2510 -0.0193 3 23 7 1.5204 0.0048 3 23 8 -2.2543 -0.0294 3 25 0 -0.3493 -0.0079 3 25 1 -1.1269 -0.0036 3 25 2 -4.3036 -0.0141 3 25 3 -9.2208 -0.0039 3 25 4 2.7059 0.0045 3 25 5 -4.4360 -0.0140 3 25 6 1.2238 -0.0127 3 25 7 12.2497 -0.0090 3 25 8 3.4452 -0.0351 3 27 0 -1.7844 -0.0092 3 27 1 1.2901 -0.0042 3 27 2 -4.0114 0.0036 3 27 3 -1.8535 -0.0225 3 27 4 -4.8121 0.0036 3 27 5 -0.2971 0.0067 3 27 6 -0.1149 -0.0170 3 27 7 1.7655 0.0144 3 27 8 -0.2475 -0.0301 3 29 0 3.3132 -0.0064 3 29 1 -3.9641 -0.0150 3 29 2 1.2408 -0.0040 3 29 3 -3.5097 -0.0104 3 29 4 -3.8385 -0.0037 3 29 5 -2.0295 -0.0220 3 29 6 -0.7879 -0.0100 3 29 7 3.3789 -0.0064 3 31 0 1.3984 0.0063 3 31 1 2.7584 -0.0055 3 31 2 2.7971 -0.0007 3 31 3 2.1755 -0.0147 3 31 4 -2.2422 0.0159 3 31 5 -3.1085 -0.0078 3 31 6 3.6829 0.0201 3 31 7 -1.0061 -0.0453 3 33 0 4.4052 -0.0008 3 33 1 -5.2716 0.0001 3 33 2 2.2769 -0.0078 3 33 3 0.7789 -0.0086 3 33 4 -3.4539 -0.0051 3 33 5 -4.2910 -0.0155 3 33 6 0.7014 -0.0240 3 35 0 0.0914 0.0170 3 35 1 -0.8500 -0.0110 3 35 2 -2.8949 -0.0015 3 35 3 -4.3805 0.0017 3 35 4 -3.2931 0.0100 3 35 5 -4.5356 -0.0083 3 35 6 6.3454 0.1407 3 37 0 -1.1156 0.0040 3 37 1 0.9714 0.0187 3 37 2 4.4192 -0.0099 3 37 3 2.6526 0.0068 3 37 4 2.9639 0.0096 3 37 5 -1.2007 0.0025 3 39 0 -1.3057 0.0010 3 39 1 3.1780 0.0095 3 39 2 -0.8205 0.0295 3 39 3 -0.8888 -0.0177 3 39 4 -0.6672 -0.0034 3 41 0 0.8768 0.0100 3 41 1 2.0628 0.0310 3 41 2 -0.1918 -0.0350 3 41 3 0.6702 0.2382 3 43 0 -2.5688 -0.0419 3 43 1 4.2941 -0.0675 4 0 0 49.1306 0.0049 4 0 2 42.5925 -0.9260 4 0 4 6.6025 0.0547 4 0 6 -0.6503 0.6117 4 0 8 1.1940 0.0032 4 0 10 3.9786 -0.2982 4 2 0 114.8028 0.0788 4 2 1 -49.8776 0.0458 4 2 2 3.4815 0.2733 4 2 3 -4.5091 -0.0427 4 2 4 -13.2211 -0.0046 4 2 5 -0.8207 -0.0095 4 2 6 -2.1610 -0.1653 4 2 7 2.9927 0.0472 4 2 8 -1.3979 -0.0047 4 2 9 4.5551 -0.0007 4 2 10 0.9050 0.0277 4 4 0 0.4765 -0.0204 4 4 1 -58.4823 -0.0093 4 4 2 5.0193 -0.1308 4 4 3 -5.8189 0.0383 4 4 4 6.9058 -0.0002 4 4 5 3.4512 0.0006 4 4 6 2.1743 0.0937 4 4 7 1.5490 -0.0425 4 4 8 2.6109 0.0273 4 4 9 -1.2236 0.0035 4 4 10 2.1816 -0.0725 4 6 0 42.0661 0.0235 4 6 1 69.6694 0.0373 4 6 2 -8.2129 0.0771 4 6 3 8.2064 -0.0258 4 6 4 -1.7164 0.0091 4 6 5 -7.7939 0.0081 4 6 6 -4.7372 -0.0580 4 6 7 -9.0265 0.0349 4 6 8 2.3191 -0.0136 4 6 9 -0.6348 -0.0109 4 6 10 -5.3118 0.0134 4 8 0 -55.4974 -0.0092 4 8 1 -11.4066 0.0061 4 8 2 -18.2223 -0.0397 4 8 3 -15.5977 0.0169 4 8 4 2.7353 -0.0050 4 8 5 -2.9595 0.0011 4 8 6 1.7310 0.0416 4 8 7 1.0332 -0.0176 4 8 8 -4.2265 0.0163 4 8 9 -5.8088 0.0091 4 10 0 -11.8041 0.0160 4 10 1 11.5664 -0.0019 4 10 2 12.7775 0.0621 4 10 3 -5.7406 -0.0085 4 10 4 1.3320 0.0063 4 10 5 -6.1549 0.0151 4 10 6 7.1631 -0.0235 4 10 7 1.4119 0.0292 4 10 8 -4.9271 -0.0219 4 10 9 -2.5583 -0.0183 4 12 0 19.8729 0.0345 4 12 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4.3300 0.0186 9 27 3 6.7617 -0.0033 9 27 4 0.7340 0.0234 9 27 5 11.3660 -0.0342 9 27 6 4.7463 0.0381 9 29 0 -4.4477 0.0061 9 29 1 -3.3636 0.0027 9 29 2 1.2489 -0.0044 9 29 3 -0.5431 -0.0016 9 29 4 3.0034 0.0158 9 29 5 5.5703 -0.0171 9 29 6 5.0625 0.0065 9 31 0 -1.6829 -0.0177 9 31 1 -2.4748 -0.0058 9 31 2 -0.1956 -0.0057 9 31 3 0.0450 -0.0042 9 31 4 8.1987 0.0117 9 31 5 -0.3016 -0.0149 9 33 0 -0.5940 0.0045 9 33 1 -1.0735 0.0102 9 33 2 5.8414 -0.0200 9 33 3 -6.2885 0.0060 9 33 4 0.4721 -0.0320 9 33 5 0.9076 -0.0046 9 35 0 2.2168 -0.0361 9 35 1 7.0623 0.0089 9 35 2 0.7208 -0.0193 9 35 3 0.5319 -0.0008 9 35 4 -1.8091 -0.0887 9 37 0 -0.7247 0.0041 9 37 1 3.8618 -0.0104 9 37 2 4.4445 -0.0689 9 37 3 5.1280 0.0203 9 39 0 0.8917 -0.0144 9 39 1 8.3391 0.0633 9 39 2 -3.4487 -0.0165 10 0 0 -12.2490 0.5683 10 0 2 -8.5896 0.5239 10 0 4 0.0251 -0.5406 10 0 6 2.5160 -0.3611 10 0 8 -10.4161 0.3079 10 2 0 -20.8067 -0.1714 10 2 1 -2.4204 0.0112 10 2 2 -9.5100 -0.1454 10 2 3 6.8526 0.0604 10 2 4 -2.8158 0.1448 10 2 5 0.7283 -0.0333 10 2 6 4.2436 0.1127 10 2 7 2.0796 -0.0367 10 2 8 -1.3736 -0.0424 10 4 0 13.4734 0.0931 10 4 1 -2.6071 0.0066 10 4 2 -4.1725 0.0664 10 4 3 -1.1985 -0.0235 10 4 4 3.4250 -0.0728 10 4 5 9.2788 0.0301 10 4 6 1.8431 -0.0569 10 4 7 9.8750 0.0285 10 4 8 -2.5213 0.0428 10 6 0 10.3591 -0.0643 10 6 1 4.5442 0.0012 10 6 2 7.6490 -0.0335 10 6 3 9.1107 0.0214 10 6 4 6.2227 0.0452 10 6 5 -2.0757 -0.0218 10 6 6 -6.8186 0.0316 10 6 7 -0.0833 -0.0230 10 6 8 -4.4671 -0.0121 10 8 0 -6.2554 0.0513 10 8 1 1.8508 -0.0140 10 8 2 0.6185 0.0251 10 8 3 -1.5405 -0.0155 10 8 4 -11.3675 -0.0306 10 8 5 0.1640 0.0154 10 8 6 1.3581 -0.0290 10 8 7 1.5349 0.0186 10 8 8 -3.9075 0.0234 10 10 0 -3.0930 -0.0113 10 10 1 1.3601 -0.0074 10 10 2 3.7922 -0.0035 10 10 3 1.1459 -0.0074 10 10 4 0.5015 0.0315 10 10 5 -1.9761 -0.0240 10 10 6 2.8600 0.0508 10 10 7 -2.0644 -0.0199 10 10 8 -0.3508 0.0311 10 12 0 3.5191 0.0191 10 12 1 2.2894 -0.0015 10 12 2 3.8836 0.0295 10 12 3 3.4831 -0.0008 10 12 4 -2.3201 -0.0014 10 12 5 1.0008 0.0246 10 12 6 0.5806 0.0145 10 12 7 5.4482 0.0053 10 12 8 3.5406 0.0382 10 14 0 -12.9986 0.0061 10 14 1 0.9003 0.0031 10 14 2 -2.1153 -0.0009 10 14 3 1.3415 0.0079 10 14 4 9.9765 0.0256 10 14 5 -5.8270 -0.0161 10 14 6 2.2981 0.0321 10 14 7 -3.3464 -0.0175 10 14 8 -2.3893 0.0569 10 16 0 7.3945 0.0037 10 16 1 0.1453 0.0149 10 16 2 1.8094 0.0021 10 16 3 3.6292 0.0074 10 16 4 2.1804 -0.0072 10 16 5 -6.7446 0.0235 10 16 6 6.0491 -0.0155 10 16 7 1.7600 0.0110 10 16 8 0.0874 0.0586 10 18 0 -3.8255 -0.0038 10 18 1 -2.5976 0.0086 10 18 2 2.1205 -0.0032 10 18 3 0.4263 -0.0056 10 18 4 7.4304 0.0090 10 18 5 -0.6213 0.0002 10 18 6 0.0701 0.0060 10 18 7 2.7021 0.0196 10 20 0 -2.2704 0.0043 10 20 1 6.5760 0.0125 10 20 2 -0.6969 0.0064 10 20 3 3.1357 0.0107 10 20 4 1.7739 0.0118 10 20 5 1.5674 0.0273 10 20 6 -1.8538 0.0048 10 20 7 -1.5124 0.0255 10 22 0 0.7524 0.0050 10 22 1 -5.4519 0.0091 10 22 2 6.1433 0.0166 10 22 3 -0.0406 0.0005 10 22 4 -0.3639 0.0243 10 22 5 5.2935 0.0017 10 22 6 0.1947 0.0337 10 22 7 -2.1700 0.0489 10 24 0 -1.6084 0.0018 10 24 1 9.5969 0.0040 10 24 2 -3.5029 0.0148 10 24 3 5.8410 -0.0003 10 24 4 -0.8372 0.0279 10 24 5 1.1102 0.0044 10 24 6 3.0519 0.0335 10 26 0 3.0466 0.0035 10 26 1 2.7737 -0.0024 10 26 2 -2.0869 0.0107 10 26 3 1.7943 -0.0097 10 26 4 -4.9043 0.0194 10 26 5 -7.5736 -0.0345 10 26 6 0.7708 -0.0158 10 28 0 0.9194 -0.0093 10 28 1 0.7966 -0.0121 10 28 2 -1.4773 -0.0007 10 28 3 -4.6988 -0.0157 10 28 4 -1.5791 0.0219 10 28 5 -12.3220 -0.0413 10 28 6 1.4220 0.0076 10 30 0 -4.2414 0.0084 10 30 1 1.7542 -0.0018 10 30 2 0.2680 -0.0110 10 30 3 0.8710 -0.0237 10 30 4 -14.1826 0.0052 10 30 5 0.3068 -0.0538 10 32 0 -4.5198 -0.0030 10 32 1 0.7761 -0.0109 10 32 2 -2.3181 -0.0114 10 32 3 3.1469 -0.0042 10 32 4 -9.2262 -0.0229 10 32 5 -1.4100 -0.1138 10 34 0 -0.7322 0.0012 10 34 1 -6.7434 -0.0025 10 34 2 -2.6606 -0.0352 10 34 3 2.5920 -0.0121 10 34 4 -2.2448 -0.0380 10 36 0 -6.4752 -0.0034 10 36 1 -3.3662 -0.0039 10 36 2 4.7303 -0.0531 10 36 3 -6.8755 0.0049 10 38 0 -13.3145 0.0018 10 38 1 -4.7591 0.0354 10 38 2 -5.1147 0.0044 10 40 0 -3.1225 -0.0497 11 1 0 -7.6370 -0.0725 11 1 1 10.1983 -0.0501 11 1 2 1.9740 -0.1571 11 1 3 2.1445 0.0669 11 1 4 9.6158 0.0781 11 1 5 -0.9811 0.0159 11 1 6 -3.2825 0.1312 11 1 7 6.5473 -0.0873 11 1 8 8.0368 -0.0191 11 3 0 7.4892 0.0625 11 3 1 9.6575 0.0521 11 3 2 4.9254 0.0775 11 3 3 5.0153 -0.0480 11 3 4 -3.1261 -0.0352 11 3 5 -6.9210 -0.0084 11 3 6 -4.4126 -0.0500 11 3 7 -0.9450 0.0447 11 3 8 -3.0415 0.0493 11 5 0 -17.6405 -0.0554 11 5 1 3.9714 -0.0361 11 5 2 -2.7136 -0.0348 11 5 3 8.4546 0.0427 11 5 4 -12.7587 0.0144 11 5 5 -3.9811 0.0009 11 5 6 5.5469 0.0399 11 5 7 -1.2408 -0.0527 11 5 8 -0.3825 0.0266 11 7 0 8.6801 0.0415 11 7 1 4.1727 0.0351 11 7 2 1.8425 0.0179 11 7 3 -3.3747 -0.0265 11 7 4 3.0516 -0.0141 11 7 5 4.9007 -0.0029 11 7 6 -2.4629 -0.0251 11 7 7 -1.9291 0.0467 11 7 8 -8.3099 0.0194 11 9 0 1.0431 -0.0113 11 9 1 -1.8362 -0.0227 11 9 2 -0.3466 0.0149 11 9 3 2.1593 0.0158 11 9 4 5.2930 0.0184 11 9 5 -2.5118 0.0048 11 9 6 -1.0299 0.0337 11 9 7 3.4440 -0.0070 11 9 8 3.7153 0.0089 11 11 0 -3.4246 0.0369 11 11 1 -3.2356 0.0219 11 11 2 4.7718 0.0203 11 11 3 -2.5780 -0.0139 11 11 4 0.1492 0.0179 11 11 5 5.2165 0.0033 11 11 6 -0.7812 0.0285 11 11 7 2.3994 0.0220 11 11 8 -2.0218 -0.0086 11 13 0 2.2155 0.0032 11 13 1 6.0937 -0.0123 11 13 2 2.9250 0.0463 11 13 3 -3.2977 0.0016 11 13 4 -5.3770 0.0250 11 13 5 -3.9376 0.0005 11 13 6 -0.1877 0.0240 11 13 7 4.0674 -0.0251 11 13 8 0.5330 0.0153 11 15 0 4.1869 0.0069 11 15 1 -4.8754 0.0141 11 15 2 -2.7632 -0.0078 11 15 3 0.5450 0.0042 11 15 4 -9.9313 0.0045 11 15 5 6.7369 -0.0052 11 15 6 3.2009 0.0197 11 15 7 3.7463 -0.0109 11 17 0 -6.3642 -0.0007 11 17 1 1.3542 -0.0059 11 17 2 4.2212 0.0209 11 17 3 -1.1066 0.0020 11 17 4 0.3002 0.0138 11 17 5 2.7869 0.0051 11 17 6 1.4069 -0.0125 11 17 7 -5.7316 0.0219 11 19 0 3.9523 -0.0072 11 19 1 -1.8913 0.0249 11 19 2 1.4973 -0.0206 11 19 3 1.0378 0.0167 11 19 4 -1.7804 0.0077 11 19 5 -0.7068 0.0423 11 19 6 -0.8057 0.0085 11 19 7 1.4494 -0.0049 11 21 0 -0.5510 -0.0042 11 21 1 -4.2746 0.0072 11 21 2 -1.7111 0.0119 11 21 3 -5.1365 0.0138 11 21 4 0.6564 0.0093 11 21 5 -3.7082 0.0250 11 21 6 -2.0255 -0.0016 11 21 7 2.4596 0.0726 11 23 0 -2.4876 -0.0049 11 23 1 0.2304 0.0097 11 23 2 -4.2913 -0.0173 11 23 3 -1.6314 0.0061 11 23 4 0.5713 0.0082 11 23 5 -1.0095 0.0080 11 23 6 -0.8287 -0.0183 11 25 0 0.7917 -0.0092 11 25 1 -2.6146 -0.0022 11 25 2 1.2495 0.0026 11 25 3 -3.8384 -0.0031 11 25 4 0.5057 0.0044 11 25 5 0.0746 -0.0155 11 25 6 0.1653 -0.0964 11 27 0 -2.3654 -0.0086 11 27 1 1.9308 -0.0125 11 27 2 3.2185 -0.0237 11 27 3 1.2467 -0.0230 11 27 4 -4.0648 0.0052 11 27 5 -1.0654 -0.0336 11 29 0 4.8608 0.0105 11 29 1 1.3712 -0.0018 11 29 2 2.4924 0.0051 11 29 3 2.2697 -0.0209 11 29 4 0.9446 -0.0083 11 29 5 1.9413 -0.0421 11 31 0 14.3972 0.0034 11 31 1 1.7608 -0.0180 11 31 2 -3.2147 -0.0116 11 31 3 -2.8288 -0.0201 11 31 4 7.5678 -0.0214 11 33 0 5.0367 0.0273 11 33 1 5.6258 -0.0112 11 33 2 -0.8677 -0.0189 11 33 3 -3.0504 -0.0323 11 33 4 -1.1125 0.0373 11 35 0 1.0608 0.0033 11 35 1 2.3434 -0.0175 11 35 2 -2.0374 -0.0247 11 35 3 -2.9388 -0.0198 11 37 0 8.6397 0.0355 11 37 1 -0.7718 -0.0077 11 37 2 -3.6807 0.0515 11 39 0 10.5495 -0.0070 12 0 0 17.4047 0.0831 12 0 2 8.2502 0.6923 12 0 4 -9.1474 -0.0291 12 0 6 -0.2750 -0.5266 12 0 8 2.5782 0.0032 12 2 0 -0.7092 -0.0404 12 2 1 -2.3557 -0.0365 12 2 2 2.4082 -0.1835 12 2 3 -2.2901 0.0369 12 2 4 3.9337 0.0178 12 2 5 1.6381 0.0081 12 2 6 0.6208 0.1555 12 2 7 3.2940 -0.0609 12 2 8 8.9215 -0.0031 12 4 0 -4.7121 0.0315 12 4 1 5.9559 0.0127 12 4 2 1.4239 0.0998 12 4 3 0.0783 -0.0315 12 4 4 8.2032 -0.0016 12 4 5 1.1490 -0.0071 12 4 6 0.6722 -0.0682 12 4 7 4.8762 0.0087 12 4 8 1.7636 0.0177 12 6 0 4.5170 -0.0163 12 6 1 -5.3585 0.0014 12 6 2 -6.3901 -0.0637 12 6 3 3.0131 0.0248 12 6 4 6.5246 -0.0116 12 6 5 -5.9652 -0.0096 12 6 6 -1.1851 0.0527 12 6 7 2.7850 -0.0212 12 6 8 8.6153 0.0633 12 8 0 -8.7009 0.0034 12 8 1 -5.4849 0.0192 12 8 2 -1.9933 0.0497 12 8 3 9.7881 -0.0159 12 8 4 -3.2081 0.0105 12 8 5 -5.4287 0.0195 12 8 6 6.7955 -0.0183 12 8 7 0.5226 0.0576 12 8 8 6.0895 -0.0182 12 10 0 5.3148 0.0106 12 10 1 -1.3381 0.0064 12 10 2 3.9220 -0.0053 12 10 3 -2.4992 0.0215 12 10 4 -0.9232 0.0047 12 10 5 -0.4842 0.0022 12 10 6 -1.7346 0.0267 12 10 7 -5.9373 0.0046 12 12 0 -2.7779 0.0117 12 12 1 -4.2372 0.0089 12 12 2 -4.7315 0.0371 12 12 3 0.5453 -0.0082 12 12 4 -2.1084 0.0206 12 12 5 -0.0360 0.0094 12 12 6 0.0200 -0.0088 12 12 7 -4.9206 0.0213 12 14 0 -1.0451 0.0012 12 14 1 -0.4819 -0.0070 12 14 2 3.2490 0.0121 12 14 3 -0.9840 -0.0108 12 14 4 1.3347 0.0035 12 14 5 5.3590 -0.0219 12 14 6 -4.6818 0.0124 12 14 7 -6.9149 -0.0291 12 16 0 -3.9208 -0.0007 12 16 1 10.7442 -0.0011 12 16 2 -1.1473 0.0131 12 16 3 -1.9361 0.0015 12 16 4 0.1265 0.0095 12 16 5 2.3032 0.0149 12 16 6 -11.2623 0.0065 12 16 7 1.2245 -0.0067 12 18 0 3.5777 -0.0041 12 18 1 -0.5418 0.0002 12 18 2 -0.1488 0.0005 12 18 3 2.6770 0.0144 12 18 4 -6.0608 0.0057 12 18 5 0.4314 0.0014 12 18 6 -4.2291 0.0167 12 18 7 2.8321 0.0085 12 20 0 -4.1730 -0.0102 12 20 1 5.0004 0.0125 12 20 2 1.7023 -0.0161 12 20 3 -6.0949 0.0215 12 20 4 1.9135 -0.0015 12 20 5 -0.8771 0.0446 12 20 6 3.4537 -0.0343 12 22 0 6.3328 -0.0083 12 22 1 4.0414 0.0053 12 22 2 -1.6973 -0.0170 12 22 3 -1.2998 0.0074 12 22 4 2.8829 -0.0116 12 22 5 -5.2648 0.0178 12 22 6 0.5214 -0.0791 12 24 0 2.4327 -0.0182 12 24 1 -5.8532 -0.0062 12 24 2 1.5970 -0.0353 12 24 3 -8.5184 0.0088 12 24 4 -0.4280 -0.0295 12 24 5 -6.1862 0.0020 12 24 6 -4.2609 -0.1554 12 26 0 -1.0945 -0.0057 12 26 1 -3.4804 -0.0019 12 26 2 -3.6962 -0.0230 12 26 3 0.0708 -0.0187 12 26 4 0.7321 -0.0240 12 26 5 6.2804 -0.0045 12 28 0 0.4742 0.0004 12 28 1 -0.7070 -0.0073 12 28 2 -6.6633 -0.0138 12 28 3 5.0842 -0.0041 12 28 4 1.3932 -0.0348 12 28 5 1.4379 0.0091 12 30 0 -2.5958 0.0085 12 30 1 2.2116 -0.0082 12 30 2 2.2993 0.0053 12 30 3 -1.3741 -0.0085 12 30 4 -2.8560 -0.0089 12 32 0 -3.7395 0.0238 12 32 1 -0.0885 -0.0130 12 32 2 3.6323 0.0013 12 32 3 1.7257 -0.0555 12 32 4 6.5943 0.0583 12 34 0 -1.5890 0.0230 12 34 1 -1.5271 -0.0200 12 34 2 -3.7150 0.0117 12 34 3 4.0490 -0.0114 12 36 0 1.0422 0.0442 12 36 1 1.3412 -0.0289 12 36 2 -2.1393 0.1022 12 38 0 -6.2992 0.0147 13 1 0 2.1414 0.0453 13 1 1 -5.4744 -0.1207 13 1 2 5.2666 -0.1424 13 1 3 -0.4572 0.0531 13 1 4 -0.6161 -0.0485 13 1 5 -2.9463 0.0623 13 1 6 1.6187 0.1162 13 1 7 -3.1239 -0.0523 13 3 0 4.5296 0.0059 13 3 1 -8.3245 0.0614 13 3 2 0.1280 0.0734 13 3 3 -3.1980 -0.0256 13 3 4 -1.8326 0.0301 13 3 5 -0.2174 -0.0536 13 3 6 0.1989 -0.0674 13 3 7 -6.3576 0.0276 13 5 0 -2.4662 -0.0268 13 5 1 -6.4672 -0.0435 13 5 2 0.0146 -0.0419 13 5 3 -5.9265 0.0046 13 5 4 -2.9645 -0.0099 13 5 5 -3.8110 0.0241 13 5 6 -1.6166 0.0397 13 5 7 1.5166 -0.0406 13 7 0 -1.4862 0.0366 13 7 1 5.3012 0.0429 13 7 2 1.2445 0.0228 13 7 3 -6.1768 -0.0021 13 7 4 -10.6253 -0.0005 13 7 5 7.9443 -0.0150 13 7 6 2.1190 -0.0049 13 7 7 2.2981 0.0537 13 9 0 2.5656 -0.0452 13 9 1 -0.8998 -0.0037 13 9 2 -3.3589 -0.0091 13 9 3 -3.0849 0.0165 13 9 4 -1.5442 0.0026 13 9 5 1.4864 0.0374 13 9 6 -0.9860 -0.0075 13 9 7 4.3005 -0.0105 13 11 0 0.7211 0.0260 13 11 1 4.5901 0.0254 13 11 2 -4.5428 0.0038 13 11 3 6.3676 0.0061 13 11 4 0.2930 -0.0156 13 11 5 -3.1651 -0.0096 13 11 6 3.5736 -0.0304 13 11 7 3.8602 0.0405 13 13 0 -1.3610 -0.0266 13 13 1 4.0394 -0.0199 13 13 2 0.3134 0.0009 13 13 3 -0.3799 -0.0069 13 13 4 0.9410 -0.0000 13 13 5 0.6758 0.0006 13 13 6 1.4040 -0.0346 13 13 7 -0.3618 -0.0111 13 15 0 -0.4500 0.0127 13 15 1 2.4356 0.0032 13 15 2 -1.7397 -0.0001 13 15 3 6.5149 -0.0106 13 15 4 -1.1724 -0.0102 13 15 5 0.3584 -0.0123 13 15 6 1.5440 0.0119 13 15 7 -0.9086 0.0099 13 17 0 7.3395 -0.0128 13 17 1 -3.2069 -0.0145 13 17 2 -1.1526 0.0134 13 17 3 -3.0945 -0.0002 13 17 4 -0.1418 0.0151 13 17 5 -2.6879 0.0133 13 17 6 3.6358 0.0064 13 19 0 3.1871 0.0036 13 19 1 1.1970 -0.0011 13 19 2 -0.3653 -0.0144 13 19 3 0.8081 0.0127 13 19 4 -0.0813 -0.0237 13 19 5 -0.9433 -0.0157 13 19 6 2.6391 0.0106 13 21 0 3.6985 -0.0096 13 21 1 -4.5806 -0.0059 13 21 2 1.6109 -0.0087 13 21 3 0.6548 0.0026 13 21 4 -7.4692 -0.0075 13 21 5 2.2839 0.0147 13 21 6 -0.4728 -0.1589 13 23 0 -3.5547 -0.0134 13 23 1 -1.6636 -0.0071 13 23 2 1.1641 -0.0477 13 23 3 8.6783 0.0048 13 23 4 -0.2706 -0.0538 13 23 5 2.4187 0.0061 13 23 6 3.3819 -0.1721 13 25 0 -0.3643 -0.0040 13 25 1 3.5423 -0.0023 13 25 2 -1.0529 -0.0183 13 25 3 12.8999 -0.0059 13 25 4 1.1422 -0.0483 13 25 5 -4.4128 0.0219 13 27 0 1.5813 -0.0011 13 27 1 2.5292 -0.0041 13 27 2 5.0972 -0.0228 13 27 3 -5.9692 0.0160 13 27 4 5.4665 -0.0528 13 27 5 -6.2363 0.0489 13 29 0 -2.6847 0.0052 13 29 1 1.1333 0.0081 13 29 2 -3.1552 0.0004 13 29 3 -1.7022 0.0073 13 29 4 5.6706 0.0008 13 31 0 -5.2788 -0.0034 13 31 1 -2.8346 -0.0131 13 31 2 -6.9876 0.0206 13 31 3 4.6938 -0.0269 13 31 4 -1.8544 0.0279 13 33 0 5.0448 0.0233 13 33 1 1.8828 -0.0058 13 33 2 2.0542 0.0413 13 33 3 -1.5512 0.0259 13 35 0 1.5148 0.0257 13 35 1 -2.9102 -0.0007 13 35 2 1.3133 0.1192 13 37 0 3.6830 -0.0062 14 0 0 -10.1695 -0.3912 14 0 2 -3.3374 0.4663 14 0 4 5.5875 0.3642 14 0 6 7.1264 -0.3701 14 2 0 0.2684 0.0850 14 2 1 2.9044 -0.0392 14 2 2 -2.7555 -0.1333 14 2 3 -3.0397 0.0108 14 2 4 -4.2733 -0.1113 14 2 5 0.7485 0.0300 14 2 6 -4.0328 0.0658 14 2 7 -2.1332 -0.0178 14 4 0 -0.5570 -0.0450 14 4 1 0.1270 0.0149 14 4 2 2.3012 0.0754 14 4 3 -2.9308 -0.0205 14 4 4 -2.2944 0.0550 14 4 5 -0.1441 -0.0301 14 4 6 -0.6171 -0.0472 14 4 7 1.4791 0.0695 14 6 0 5.6554 0.0289 14 6 1 -4.7843 -0.0082 14 6 2 -0.1852 -0.0487 14 6 3 0.8799 0.0157 14 6 4 8.8207 -0.0280 14 6 5 -0.8504 0.0203 14 6 6 -1.5169 0.0261 14 6 7 -3.3004 -0.0389 14 8 0 1.6812 -0.0228 14 8 1 -1.3124 0.0156 14 8 2 -3.7518 0.0263 14 8 3 1.9585 -0.0046 14 8 4 9.7395 0.0188 14 8 5 -5.1440 0.0015 14 8 6 -7.3226 -0.0238 14 8 7 -3.3105 0.0093 14 10 0 -1.0825 0.0019 14 10 1 1.8848 0.0025 14 10 2 -0.9962 -0.0434 14 10 3 -2.4234 0.0241 14 10 4 -0.0766 -0.0393 14 10 5 3.5801 0.0087 14 10 6 -3.9277 -0.0367 14 10 7 -0.3492 -0.0538 14 12 0 0.4914 -0.0278 14 12 1 -2.0704 0.0016 14 12 2 4.7928 -0.0095 14 12 3 -3.0810 -0.0162 14 12 4 2.2869 -0.0133 14 12 5 -0.4571 -0.0068 14 12 6 -2.1990 -0.0582 14 12 7 2.4470 0.0316 14 14 0 1.1258 -0.0001 14 14 1 -5.0910 -0.0100 14 14 2 1.4030 -0.0211 14 14 3 -3.8270 0.0150 14 14 4 2.5437 -0.0292 14 14 5 -7.9915 0.0052 14 14 6 -0.9534 -0.0078 14 16 0 -3.9922 -0.0031 14 16 1 -4.3782 -0.0118 14 16 2 3.4402 -0.0033 14 16 3 -4.4607 -0.0187 14 16 4 2.0264 0.0079 14 16 5 -7.4099 -0.0145 14 16 6 8.7269 -0.0057 14 18 0 -5.0849 0.0038 14 18 1 1.3528 -0.0055 14 18 2 -4.1259 0.0070 14 18 3 0.1423 -0.0085 14 18 4 -3.5941 -0.0100 14 18 5 4.5959 -0.0106 14 18 6 0.2864 -0.0080 14 20 0 -1.4580 0.0006 14 20 1 -2.7884 -0.0275 14 20 2 -7.3605 -0.0076 14 20 3 2.7903 -0.0127 14 20 4 1.1395 -0.0230 14 20 5 -0.4645 -0.0457 14 20 6 -5.0145 -0.0565 14 22 0 -3.8735 -0.0033 14 22 1 -1.1625 -0.0063 14 22 2 0.8069 -0.0105 14 22 3 -1.9213 -0.0166 14 22 4 0.8169 -0.0365 14 22 5 3.3626 -0.0492 14 24 0 0.5984 0.0053 14 24 1 3.2982 -0.0114 14 24 2 -1.7491 -0.0148 14 24 3 -10.9921 0.0029 14 24 4 3.1491 -0.0483 14 24 5 8.5939 0.0302 14 26 0 0.3427 0.0021 14 26 1 -1.7234 0.0102 14 26 2 1.8484 -0.0012 14 26 3 -8.0253 0.0172 14 26 4 -2.2600 -0.0150 14 28 0 -1.1473 0.0036 14 28 1 1.1239 0.0034 14 28 2 -3.6857 0.0075 14 28 3 -2.0693 0.0252 14 28 4 -3.9947 0.0025 14 30 0 4.1624 -0.0161 14 30 1 -2.0194 0.0151 14 30 2 4.3032 -0.0072 14 30 3 -2.7937 0.0125 14 32 0 -3.2338 -0.0111 14 32 1 0.7015 -0.0103 14 32 2 -2.7919 0.0661 14 32 3 -1.5607 0.1267 14 34 0 -1.3193 -0.0313 14 34 1 -1.3268 0.0595 14 34 2 -0.4072 0.0962 14 36 0 -0.8063 -0.0560 15 1 0 2.3687 0.1052 15 1 1 -4.8338 -0.0499 15 1 2 -3.5684 -0.0721 15 1 3 4.9990 -0.0396 15 1 4 -0.7157 -0.1265 15 1 5 0.7141 0.0802 15 1 6 -10.7103 0.0150 15 1 7 5.1230 0.0175 15 3 0 0.4743 -0.0461 15 3 1 -0.4114 0.0427 15 3 2 0.3904 0.0342 15 3 3 5.5571 0.0131 15 3 4 5.3155 0.0499 15 3 5 -1.0715 -0.0412 15 3 6 5.6254 -0.0409 15 3 7 -2.8827 0.1337 15 5 0 1.2713 0.0056 15 5 1 0.2792 -0.0275 15 5 2 -1.3995 -0.0195 15 5 3 1.3142 -0.0149 15 5 4 -3.3269 -0.0312 15 5 5 5.6466 0.0478 15 5 6 -3.0483 0.0105 15 5 7 -6.1404 0.0043 15 7 0 -2.8458 0.0162 15 7 1 2.8897 0.0129 15 7 2 5.1946 0.0126 15 7 3 -5.4232 0.0199 15 7 4 0.1512 0.0208 15 7 5 2.0673 -0.0315 15 7 6 0.9891 -0.0146 15 7 7 1.4695 -0.0561 15 9 0 0.5637 -0.0254 15 9 1 -2.5431 -0.0143 15 9 2 6.8501 -0.0332 15 9 3 -1.6141 -0.0123 15 9 4 -0.3533 -0.0181 15 9 5 -1.8624 0.0067 15 9 6 5.2173 -0.0239 15 11 0 -2.4863 0.0159 15 11 1 -2.1467 -0.0047 15 11 2 0.3178 -0.0208 15 11 3 1.2217 0.0080 15 11 4 0.5414 -0.0331 15 11 5 -0.3443 -0.0231 15 11 6 1.3125 -0.0189 15 13 0 3.6277 -0.0325 15 13 1 1.8266 0.0012 15 13 2 -2.9220 -0.0338 15 13 3 -1.1862 0.0017 15 13 4 0.3732 -0.0040 15 13 5 3.3951 0.0171 15 13 6 2.0888 -0.0056 15 15 0 2.1275 0.0195 15 15 1 0.6860 -0.0066 15 15 2 -0.1206 -0.0121 15 15 3 4.3190 0.0077 15 15 4 2.3177 -0.0291 15 15 5 8.8440 0.0018 15 15 6 -1.0254 -0.0044 15 17 0 -1.7645 -0.0078 15 17 1 1.9036 -0.0088 15 17 2 3.6856 0.0040 15 17 3 3.3614 -0.0159 15 17 4 1.0222 0.0138 15 17 5 2.0123 -0.0354 15 17 6 -10.1485 -0.0425 15 19 0 -0.2018 0.0115 15 19 1 -3.0553 -0.0167 15 19 2 10.6887 -0.0050 15 19 3 -2.6644 -0.0325 15 19 4 2.4510 -0.0216 15 19 5 0.6463 -0.0365 15 21 0 -1.7940 0.0007 15 21 1 3.0003 -0.0203 15 21 2 0.6913 0.0232 15 21 3 -3.5995 -0.0337 15 21 4 1.6586 -0.0025 15 21 5 4.2187 -0.1214 15 23 0 4.9371 0.0132 15 23 1 0.0653 -0.0072 15 23 2 1.1764 0.0130 15 23 3 -2.8568 -0.0122 15 23 4 -2.0458 -0.0308 15 23 5 -4.7937 -0.0770 15 25 0 -1.1497 0.0146 15 25 1 0.7384 0.0079 15 25 2 2.6830 0.0316 15 25 3 -3.7862 0.0121 15 25 4 0.0695 0.0860 15 27 0 2.3522 -0.0001 15 27 1 -3.8123 0.0149 15 27 2 -1.3159 0.0255 15 27 3 5.2125 0.0159 15 27 4 3.7149 0.0538 15 29 0 -1.9998 -0.0208 15 29 1 -1.0244 0.0033 15 29 2 8.9641 -0.0023 15 29 3 -0.5987 0.0381 15 31 0 1.1576 0.0038 15 31 1 -1.8994 0.0268 15 31 2 -2.2515 0.0022 15 33 0 -1.9731 -0.1262 15 33 1 -3.9312 0.0547 15 35 0 -5.0076 -0.1385 16 0 0 4.5378 -0.5042 16 0 2 -2.1071 0.0347 16 0 4 0.6188 0.4937 16 0 6 11.0231 -0.0238 16 2 0 -5.4675 0.1474 16 2 1 8.4342 -0.0181 16 2 2 -10.8947 -0.0150 16 2 3 -8.4658 -0.0208 16 2 4 -1.7341 -0.1406 16 2 5 -1.1068 0.0507 16 2 6 2.9489 0.0169 16 4 0 -1.1191 -0.0755 16 4 1 3.9078 0.0261 16 4 2 -0.0929 0.0029 16 4 3 -2.0616 0.0137 16 4 4 -1.6924 0.0662 16 4 5 3.2254 0.0016 16 4 6 -0.8286 0.0028 16 6 0 -3.8199 0.0503 16 6 1 4.5268 -0.0182 16 6 2 -2.3185 -0.0025 16 6 3 3.5795 -0.0006 16 6 4 -2.7955 -0.0370 16 6 5 -2.4381 0.0211 16 6 6 3.3499 -0.0107 16 8 0 -0.6483 -0.0273 16 8 1 1.6501 -0.0045 16 8 2 -1.7232 -0.0050 16 8 3 8.2949 -0.0153 16 8 4 -5.5918 0.0256 16 8 5 2.8427 -0.0523 16 8 6 2.3396 0.0005 16 10 0 6.1711 0.0251 16 10 1 1.1878 -0.0266 16 10 2 -1.3953 -0.0125 16 10 3 1.2681 -0.0007 16 10 4 1.2572 -0.0202 16 10 5 4.8877 -0.0068 16 10 6 0.6051 0.0443 16 12 0 2.7785 -0.0053 16 12 1 -7.1965 0.0023 16 12 2 0.4994 -0.0205 16 12 3 7.7174 -0.0050 16 12 4 0.5450 0.0133 16 12 5 1.2786 -0.0122 16 12 6 -1.1687 0.1028 16 14 0 -0.1233 0.0135 16 14 1 -4.4871 0.0034 16 14 2 2.2269 -0.0055 16 14 3 4.0640 0.0180 16 14 4 -5.5371 -0.0048 16 14 5 -2.7222 0.0191 16 14 6 -1.8786 0.0146 16 16 0 1.8542 0.0017 16 16 1 -1.8262 0.0024 16 16 2 -0.2502 -0.0091 16 16 3 -6.3222 -0.0034 16 16 4 -0.2800 -0.0027 16 16 5 2.2010 0.0004 16 18 0 -0.6349 -0.0001 16 18 1 -2.2040 -0.0047 16 18 2 -6.7611 0.0049 16 18 3 -0.9152 -0.0119 16 18 4 5.2495 -0.0101 16 18 5 -2.6296 -0.0667 16 20 0 0.8056 0.0064 16 20 1 6.0787 -0.0112 16 20 2 -0.6066 0.0148 16 20 3 2.1339 -0.0406 16 20 4 -1.2734 0.0223 16 20 5 -2.7302 -0.0789 16 22 0 -0.1767 0.0104 16 22 1 -2.7296 0.0045 16 22 2 3.3654 0.0395 16 22 3 5.2216 -0.0132 16 22 4 1.3203 0.0451 16 24 0 -3.4208 0.0097 16 24 1 1.4775 0.0048 16 24 2 -3.6141 0.0597 16 24 3 9.0923 -0.0114 16 24 4 -1.2545 0.1297 16 26 0 -1.4894 0.0065 16 26 1 0.4902 0.0116 16 26 2 0.4385 0.0415 16 26 3 3.4964 0.0052 16 28 0 0.5420 -0.0149 16 28 1 2.1208 0.0010 16 28 2 -6.3145 0.0049 16 28 3 -0.1439 0.0099 16 30 0 -2.9373 -0.0026 16 30 1 -2.1894 0.0278 16 30 2 -2.7714 -0.0042 16 32 0 1.4627 -0.0565 16 32 1 6.7089 0.0303 17 1 0 0.6454 0.1104 17 1 1 -3.3662 -0.0168 17 1 2 7.1777 0.0400 17 1 3 8.9784 -0.0531 17 1 4 -3.7791 -0.1080 17 1 5 3.9672 0.0519 17 1 6 -0.7194 0.1165 17 3 0 1.5761 -0.0455 17 3 1 -6.9970 0.0061 17 3 2 3.5694 -0.0132 17 3 3 1.6612 0.0504 17 3 4 3.3488 0.0615 17 3 5 -0.3078 -0.0157 17 3 6 1.0870 0.0836 17 5 0 -1.2570 0.0330 17 5 1 2.3512 0.0100 17 5 2 -1.1209 -0.0021 17 5 3 4.9281 -0.0233 17 5 4 2.7453 -0.0221 17 5 5 -8.2028 0.0401 17 5 6 4.4302 -0.0152 17 7 0 4.3877 -0.0088 17 7 1 2.2960 -0.0189 17 7 2 4.4880 0.0062 17 7 3 -5.8717 0.0051 17 7 4 0.8435 0.0110 17 7 5 5.3567 -0.0540 17 7 6 3.2251 0.0123 17 9 0 -0.0723 0.0072 17 9 1 0.1301 -0.0089 17 9 2 -2.4167 -0.0036 17 9 3 -1.3825 -0.0297 17 9 4 1.6488 0.0182 17 9 5 -4.1949 0.0023 17 9 6 -4.0093 0.0867 17 11 0 -0.8960 0.0238 17 11 1 3.9274 -0.0159 17 11 2 0.8631 0.0239 17 11 3 -1.9301 0.0030 17 11 4 -2.4315 0.0238 17 11 5 -7.7297 -0.0248 17 13 0 0.5615 0.0073 17 13 1 5.7563 0.0098 17 13 2 -1.1541 0.0009 17 13 3 -3.7454 0.0003 17 13 4 0.1688 0.0370 17 13 5 0.9949 0.0173 17 15 0 -1.9770 0.0181 17 15 1 4.7830 0.0033 17 15 2 -7.4263 0.0125 17 15 3 2.5306 0.0135 17 15 4 1.2976 -0.0078 17 15 5 -5.0958 -0.0090 17 17 0 1.9057 -0.0124 17 17 1 -1.2201 0.0164 17 17 2 -0.8023 -0.0152 17 17 3 5.2876 -0.0004 17 17 4 -4.9276 0.0185 17 17 5 -3.8871 0.0045 17 19 0 0.7339 0.0055 17 19 1 2.3249 0.0028 17 19 2 -1.8444 0.0212 17 19 3 0.4647 0.0153 17 19 4 -1.1482 -0.0317 17 21 0 -5.0334 -0.0015 17 21 1 -0.9447 0.0221 17 21 2 -2.8313 0.0122 17 21 3 1.8909 -0.0124 17 21 4 -1.4964 0.1496 17 23 0 -0.2844 0.0055 17 23 1 3.6770 0.0230 17 23 2 -1.2675 0.0613 17 23 3 -0.7305 0.0291 17 23 4 -1.7587 0.1507 17 25 0 -0.5578 -0.0207 17 25 1 -0.5059 -0.0078 17 25 2 2.8229 0.0270 17 25 3 3.8144 -0.0336 17 27 0 3.2165 0.0122 17 27 1 0.7611 0.0026 17 27 2 0.5718 -0.0035 17 29 0 2.3334 -0.0152 17 29 1 4.0620 -0.0004 17 29 2 5.7875 0.0177 17 31 0 3.4147 0.0369 17 31 1 -3.1774 0.0010 18 0 0 1.0727 -0.3292 18 0 2 -1.6269 -0.2977 18 0 4 -6.2940 0.3260 18 2 0 -2.2554 0.1113 18 2 1 3.7220 -0.0013 18 2 2 2.5128 0.0853 18 2 3 -6.4764 -0.0193 18 2 4 -3.0356 -0.0583 18 2 5 -0.4309 0.0225 18 4 0 5.2175 -0.0537 18 4 1 -0.3626 -0.0011 18 4 2 3.7822 -0.0356 18 4 3 -1.1672 0.0181 18 4 4 -5.4473 0.0471 18 4 5 10.2810 -0.0475 18 6 0 -6.0688 0.0365 18 6 1 -6.7058 -0.0045 18 6 2 -3.1165 0.0211 18 6 3 -1.8779 -0.0128 18 6 4 10.5600 -0.0222 18 6 5 0.0956 0.0187 18 8 0 -5.2042 -0.0224 18 8 1 -2.4940 -0.0008 18 8 2 -2.6790 -0.0090 18 8 3 3.4234 -0.0062 18 8 4 -1.0724 0.0262 18 8 5 -4.6773 -0.0085 18 10 0 -5.9188 0.0247 18 10 1 4.1967 0.0007 18 10 2 -1.2253 0.0400 18 10 3 -5.3678 -0.0102 18 10 4 2.8881 0.0296 18 10 5 6.9517 0.0453 18 12 0 -4.2070 0.0019 18 12 1 5.0113 0.0007 18 12 2 -2.4079 0.0287 18 12 3 -2.2158 -0.0003 18 12 4 -2.0887 0.0442 18 12 5 -0.7255 -0.0111 18 14 0 5.4515 0.0108 18 14 1 -1.6608 0.0055 18 14 2 -3.3525 0.0223 18 14 3 -4.9293 -0.0009 18 14 4 0.2604 0.0159 18 14 5 -1.2070 -0.0172 18 16 0 4.1583 -0.0053 18 16 1 1.8161 0.0032 18 16 2 2.5290 0.0017 18 16 3 -0.8022 0.0058 18 16 4 -4.3369 0.0008 18 18 0 2.8616 -0.0028 18 18 1 -1.2230 0.0260 18 18 2 -2.1009 -0.0127 18 18 3 0.5317 0.0407 18 18 4 -4.0724 0.0064 18 20 0 -1.4168 -0.0026 18 20 1 -3.6193 0.0278 18 20 2 8.1734 0.0143 18 20 3 -0.1834 0.0447 18 20 4 -0.7041 0.0434 18 22 0 2.3615 -0.0138 18 22 1 3.6023 0.0361 18 22 2 0.4406 -0.0037 18 22 3 -1.2512 0.0891 18 24 0 7.0647 -0.0204 18 24 1 -2.6020 -0.0065 18 24 2 -1.2104 -0.0329 18 24 3 -6.0700 0.0151 18 26 0 -5.6824 -0.0144 18 26 1 -4.5923 -0.0027 18 26 2 1.4346 -0.0515 18 28 0 -6.1507 0.0115 18 28 1 -4.5268 -0.0330 18 30 0 -1.1081 0.0916 19 1 0 -5.3413 0.0498 19 1 1 1.3968 0.0334 19 1 2 2.8057 0.0899 19 1 3 7.2668 -0.0462 19 1 4 11.3409 -0.0183 19 1 5 -2.4843 0.0031 19 3 0 -4.8961 -0.0370 19 3 1 -0.5134 -0.0365 19 3 2 1.8962 -0.0337 19 3 3 3.3622 0.0250 19 3 4 5.7465 0.0384 19 3 5 -2.2450 -0.1114 19 5 0 4.7330 0.0290 19 5 1 3.0725 0.0084 19 5 2 1.0451 0.0174 19 5 3 -0.2862 -0.0319 19 5 4 -7.6345 -0.0164 19 5 5 -4.3099 -0.0060 19 7 0 2.8866 -0.0364 19 7 1 1.7758 -0.0034 19 7 2 2.8849 -0.0050 19 7 3 -2.5874 0.0210 19 7 4 -4.4538 0.0006 19 7 5 5.7537 0.0458 19 9 0 -2.0895 0.0188 19 9 1 2.5538 0.0270 19 9 2 2.0167 0.0170 19 9 3 2.2584 0.0006 19 9 4 0.9140 0.0048 19 11 0 0.9642 -0.0214 19 11 1 -1.4503 0.0055 19 11 2 -0.4628 0.0333 19 11 3 -0.5167 0.0092 19 11 4 -5.8230 0.0135 19 13 0 -4.1030 -0.0048 19 13 1 -0.4663 0.0072 19 13 2 4.8455 0.0176 19 13 3 -0.1727 -0.0187 19 13 4 2.5347 -0.0008 19 15 0 -4.4985 -0.0125 19 15 1 1.3392 -0.0098 19 15 2 5.5806 0.0170 19 15 3 0.3779 0.0010 19 15 4 1.3070 -0.0048 19 17 0 -4.4455 -0.0033 19 17 1 -1.2875 0.0044 19 17 2 5.6844 -0.0122 19 17 3 2.2336 0.0050 19 17 4 11.1931 -0.0020 19 19 0 3.3207 0.0038 19 19 1 3.8427 0.0360 19 19 2 -2.3797 -0.0100 19 19 3 -1.6112 0.0981 19 21 0 8.6888 -0.0171 19 21 1 -3.8538 0.0080 19 21 2 -9.5484 -0.0338 19 21 3 -1.1686 0.1457 19 23 0 -7.3363 -0.0168 19 23 1 -9.7211 0.0002 19 23 2 1.0248 -0.1400 19 25 0 -2.2387 -0.0081 19 25 1 3.4014 -0.0207 19 27 0 10.2772 0.0091 19 27 1 4.5160 -0.0130 20 0 0 1.1450 -0.0385 20 0 2 2.8986 -0.3730 20 0 4 4.3499 0.0215 20 2 0 4.0609 0.0198 20 2 1 -0.5205 0.0027 20 2 2 0.4618 0.1079 20 2 3 0.6097 -0.0329 20 2 4 1.9844 -0.0178 20 4 0 -5.5133 -0.0250 20 4 1 0.3756 -0.0165 20 4 2 1.7452 -0.0629 20 4 3 5.9038 0.0037 20 4 4 0.4130 -0.0144 20 6 0 2.7868 -0.0008 20 6 1 0.8542 -0.0006 20 6 2 -1.8233 0.0378 20 6 3 -1.9624 -0.0163 20 6 4 -0.1637 -0.0102 20 8 0 8.3818 -0.0170 20 8 1 -5.4407 0.0242 20 8 2 -3.0388 -0.0224 20 8 3 -5.2236 0.0407 20 8 4 -5.5134 -0.0392 20 10 0 3.8467 -0.0177 20 10 1 -7.7900 0.0219 20 10 2 0.4558 0.0132 20 10 3 -1.8853 0.0085 20 10 4 4.1460 -0.0568 20 12 0 1.3958 -0.0357 20 12 1 -6.7365 0.0111 20 12 2 0.7830 -0.0119 20 12 3 4.3243 0.0067 20 12 4 4.1353 -0.0760 20 14 0 -3.0155 -0.0113 20 14 1 -1.6660 -0.0173 20 14 2 -2.6919 -0.0027 20 14 3 4.4239 -0.0293 20 16 0 -3.1408 -0.0225 20 16 1 -1.1765 0.0096 20 16 2 -1.7786 0.0025 20 16 3 -5.4825 -0.0187 20 18 0 -0.1672 0.0196 20 18 1 -0.7639 -0.0258 20 18 2 -1.4656 0.0115 20 18 3 -3.8934 0.0386 20 20 0 1.2890 -0.0042 20 20 1 -5.9934 0.0000 20 20 2 3.7894 -0.0795 20 22 0 1.3469 -0.0016 20 22 1 0.8394 -0.0745 20 22 2 3.7820 -0.1545 20 24 0 6.8723 0.0427 20 24 1 3.3875 -0.0313 20 26 0 -5.1412 0.0268 21 1 0 4.1017 -0.0285 21 1 1 -3.2820 0.0255 21 1 2 -9.0458 0.0672 21 1 3 -3.7389 -0.0335 21 1 4 -11.3749 -0.0923 21 3 0 12.8679 -0.0159 21 3 1 3.6539 -0.0347 21 3 2 -13.1730 -0.0479 21 3 3 -12.0644 0.0099 21 3 4 -3.9887 -0.0859 21 5 0 0.8632 0.0127 21 5 1 -6.3282 0.0207 21 5 2 -1.9738 0.0195 21 5 3 -2.4365 -0.0124 21 7 0 -4.5914 -0.0279 21 7 1 5.3942 -0.0056 21 7 2 6.5526 -0.0076 21 7 3 8.0989 0.0254 21 9 0 -1.5284 -0.0028 21 9 1 0.2781 0.0134 21 9 2 1.8148 -0.0187 21 9 3 4.2525 0.0030 21 11 0 2.9730 -0.0373 21 11 1 5.0208 0.0101 21 11 2 1.5889 -0.0456 21 11 3 1.8226 0.0243 21 13 0 -2.7829 -0.0217 21 13 1 3.9620 -0.0046 21 13 2 4.9311 -0.0505 21 13 3 -3.8280 -0.0157 21 15 0 5.5926 -0.0041 21 15 1 -2.4324 -0.0002 21 15 2 1.0843 -0.0009 21 17 0 2.0795 0.0050 21 17 1 2.9915 -0.0001 21 17 2 -2.5833 0.0215 21 19 0 -8.3447 0.0083 21 19 1 0.8606 -0.0948 21 21 0 -6.4169 0.0384 21 21 1 9.1756 -0.1325 21 23 0 -5.3796 0.1042 22 0 0 6.3270 0.1764 22 0 2 3.9665 -0.2323 22 2 0 2.9238 -0.0632 22 2 1 -5.2594 0.0191 22 2 2 2.3787 0.0452 22 2 3 2.1303 -0.0052 22 4 0 -13.0266 0.0187 22 4 1 -5.6439 -0.0040 22 4 2 6.1350 -0.0289 22 4 3 4.7429 0.0391 22 6 0 4.9300 -0.0007 22 6 1 -5.7839 0.0162 22 6 2 -11.7307 0.0257 22 6 3 1.6290 -0.0161 22 8 0 0.2637 0.0089 22 8 1 0.8130 -0.0254 22 8 2 2.3203 -0.0123 22 8 3 0.3343 -0.0050 22 10 0 2.0797 -0.0120 22 10 1 5.3749 -0.0195 22 10 2 2.0238 -0.0521 22 12 0 2.2993 0.0093 22 12 1 -2.5375 -0.0138 22 12 2 -4.9611 -0.0967 22 14 0 2.2331 0.0128 22 14 1 0.8941 0.0335 22 14 2 -5.9069 -0.0235 22 16 0 -8.0832 0.0184 22 16 1 3.2627 0.0071 22 18 0 3.3781 0.0063 22 18 1 -0.6382 -0.0603 22 20 0 1.0072 0.0289 23 1 0 -10.7216 -0.0450 23 1 1 -4.2021 0.0566 23 1 2 1.7771 0.0029 23 3 0 1.7802 0.0140 23 3 1 9.5222 0.0116 23 3 2 3.5231 0.0076 23 5 0 3.4449 0.0142 23 5 1 6.6918 0.0127 23 5 2 5.4612 0.0276 23 7 0 -4.9684 0.0068 23 7 1 -0.9182 -0.0147 23 7 2 0.5808 0.0091 23 9 0 -10.1646 0.0606 23 9 1 -11.8819 -0.0610 23 11 0 -0.8076 0.0153 23 11 1 -4.0901 -0.0581 23 13 0 -5.9012 0.0989 23 13 1 0.7065 0.0284 23 15 0 8.1516 0.0428 24 0 0 -6.1587 0.2291 24 2 0 -5.4122 -0.0340 24 2 1 5.4910 0.0654 24 4 0 -4.1527 0.0472 24 4 1 -1.8142 0.0182 24 6 0 -0.0672 -0.0141 24 6 1 5.7342 -0.0079 24 8 0 4.6028 0.0513 24 10 0 -0.1303 0.1106 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S2 S 0.56034(6) 0.41246(3) 0.37929(13) 0.0422(3) Uani 1 1 d . . . . . S1 S 0.56348(6) 0.50502(3) 0.36838(15) 0.0474(4) Uani 1 1 d . . . . . O2 O 0.7364(2) 0.67217(10) 0.6987(5) 0.0811(12) Uani 1 1 d . . . . . H2 H 0.7484 0.6931 0.7376 0.122 Uiso 1 1 calc GR . . . . C10 C 0.5000 0.43971(14) 0.2500 0.0333(14) Uani 1 2 d S T P . . C9 C 0.5000 0.47754(15) 0.2500 0.0375(14) Uani 1 2 d S T P . . C11 C 0.52638(19) 0.36756(9) 0.3089(5) 0.0370(10) Uani 1 1 d . . . . . C8 C 0.5301(2) 0.55037(10) 0.3053(5) 0.0394(11) Uani 1 1 d . . . . . O3 O 0.7097(2) 0.23130(11) 0.6737(5) 0.1012(16) Uani 1 1 d D . . . . C5 C 0.5726(2) 0.58295(10) 0.3714(5) 0.0407(11) Uani 1 1 d . . . . . C12 C 0.5597(2) 0.33334(11) 0.3969(5) 0.0476(12) Uani 1 1 d . . . . . C6 C 0.6129(2) 0.58020(11) 0.5177(5) 0.0447(11) Uani 1 1 d . . . . . H6 H 0.6121 0.5579 0.5756 0.054 Uiso 1 1 calc R . . . . C7 C 0.6558(2) 0.61092(12) 0.5824(5) 0.0524(13) Uani 1 1 d . . . . . H7 H 0.6828 0.6091 0.6823 0.063 Uiso 1 1 calc R . . . . C4 C 0.5780(2) 0.61543(11) 0.2849(5) 0.0511(12) Uani 1 1 d . . . . . H4 H 0.5533 0.6171 0.1826 0.061 Uiso 1 1 calc R . . . . C15 C 0.6180(3) 0.27028(12) 0.5700(6) 0.0578(14) Uani 1 1 d . . . . . C2 C 0.6565(3) 0.64297(12) 0.4956(6) 0.0591(14) Uani 1 1 d . . . . . C17 C 0.6281(2) 0.32610(12) 0.4162(6) 0.0553(13) Uani 1 1 d . . . . . H17 H 0.6547 0.3419 0.3701 0.066 Uiso 1 1 calc R . . . . C13 C 0.5204(2) 0.30847(12) 0.4636(6) 0.0586(14) Uani 1 1 d . . . . . H13 H 0.4747 0.3127 0.4507 0.070 Uiso 1 1 calc R . . . . O4 O 0.6163(2) 0.21847(13) 0.7383(7) 0.128(2) Uani 1 1 d D U . . . C3 C 0.6180(3) 0.64463(12) 0.3457(6) 0.0602(14) Uani 1 1 d . . . . . H3 H 0.6197 0.6664 0.2857 0.072 Uiso 1 1 calc R . . . . C14 C 0.5511(3) 0.27744(12) 0.5491(6) 0.0644(15) Uani 1 1 d . . . . . H14 H 0.5251 0.2609 0.5940 0.077 Uiso 1 1 calc R . . . . O1 O 0.6987(3) 0.70706(13) 0.4886(6) 0.145(2) Uani 1 1 d . . . . . C16 C 0.6550(3) 0.29545(13) 0.5035(6) 0.0607(14) Uani 1 1 d . . . . . H16 H 0.7008 0.2913 0.5191 0.073 Uiso 1 1 calc R . . . . C18 C 0.6495(4) 0.23644(15) 0.6633(8) 0.085(2) Uani 1 1 d D U . . . C1 C 0.7005(3) 0.67701(16) 0.5627(8) 0.0812(19) Uani 1 1 d . . . . . H4A H 0.6308(14) 0.2013(12) 0.800(5) 0.097 Uiso 1 1 d DR . . . . 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 S2 0.0526(7) 0.0207(5) 0.0430(7) -0.0005(5) -0.0112(5) 0.0016(4) S1 0.0530(7) 0.0216(5) 0.0548(8) -0.0016(5) -0.0149(6) -0.0020(5) O2 0.098(3) 0.058(2) 0.081(3) -0.027(2) 0.008(2) -0.041(2) C10 0.044(3) 0.018(3) 0.030(3) 0.000 -0.009(3) 0.000 C9 0.033(3) 0.025(3) 0.048(4) 0.000 -0.006(3) 0.000 C11 0.049(3) 0.0180(18) 0.037(3) 0.0008(16) -0.0047(18) 0.0019(16) C8 0.054(3) 0.029(2) 0.033(3) 0.0002(17) 0.006(2) 0.0016(17) O3 0.117(4) 0.080(3) 0.116(4) 0.059(3) 0.047(3) 0.064(3) C5 0.052(3) 0.023(2) 0.046(3) -0.0077(19) 0.010(2) -0.0103(18) C12 0.063(3) 0.024(2) 0.046(3) -0.0011(19) -0.010(2) 0.001(2) C6 0.061(3) 0.027(2) 0.044(3) -0.0051(18) 0.008(2) -0.0133(19) C7 0.071(3) 0.038(3) 0.044(3) -0.011(2) 0.005(2) -0.016(2) C4 0.079(4) 0.030(2) 0.041(3) -0.002(2) 0.005(2) -0.009(2) C15 0.079(4) 0.033(3) 0.057(3) 0.001(2) 0.005(3) 0.015(2) C2 0.087(4) 0.027(2) 0.061(3) -0.008(2) 0.010(3) -0.016(2) C17 0.057(3) 0.037(2) 0.067(4) 0.013(2) 0.004(3) 0.014(2) C13 0.063(3) 0.037(3) 0.066(4) 0.019(2) -0.005(3) -0.002(2) O4 0.120(4) 0.081(3) 0.173(5) 0.090(3) 0.007(3) 0.017(3) C3 0.095(4) 0.032(2) 0.055(3) -0.001(2) 0.018(3) -0.016(2) C14 0.075(4) 0.036(3) 0.075(4) 0.024(2) 0.002(3) -0.003(2) O1 0.224(6) 0.077(3) 0.107(4) 0.013(3) -0.022(4) -0.096(3) C16 0.069(4) 0.048(3) 0.062(4) 0.009(3) 0.007(3) 0.024(2) C18 0.098(5) 0.043(3) 0.104(5) 0.039(3) 0.003(4) 0.028(3) C1 0.112(5) 0.055(4) 0.069(4) -0.012(3) 0.006(4) -0.045(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 S2 C11 94.92(18) . . ? C9 S1 C8 96.76(19) . . ? S2 C10 S2 114.7(3) . 2_655 ? C9 C10 S2 122.65(13) . . ? C9 C10 S2 122.65(14) . 2_655 ? S1 C9 S1 114.0(3) 2_655 . ? C10 C9 S1 123.01(14) . 2_655 ? C10 C9 S1 123.01(14) . . ? C11 C11 S2 117.70(12) 2_655 . ? C11 C11 C12 127.2(2) 2_655 . ? C12 C11 S2 115.1(3) . . ? C8 C8 S1 116.24(13) 2_655 . ? C8 C8 C5 129.2(2) 2_655 . ? C5 C8 S1 114.4(3) . . ? C6 C5 C8 119.8(4) . . ? C6 C5 C4 118.1(4) . . ? C4 C5 C8 121.8(4) . . ? C17 C12 C11 122.3(4) . . ? C17 C12 C13 119.7(4) . . ? C13 C12 C11 118.0(4) . . ? C5 C6 C7 120.9(4) . . ? C2 C7 C6 118.6(4) . . ? C3 C4 C5 121.2(4) . . ? C14 C15 C16 117.4(4) . . ? C14 C15 C18 120.9(5) . . ? C16 C15 C18 121.7(5) . . ? C7 C2 C3 119.9(4) . . ? C7 C2 C1 120.1(5) . . ? C3 C2 C1 120.0(5) . . ? C16 C17 C12 118.6(5) . . ? C14 C13 C12 118.5(5) . . ? C4 C3 C2 121.2(4) . . ? C15 C14 C13 122.4(5) . . ? C17 C16 C15 123.4(5) . . ? O3 C18 C15 117.2(6) . . ? O4 C18 O3 123.9(5) . . ? O4 C18 C15 118.4(6) . . ? O2 C1 C2 115.4(5) . . ? O1 C1 O2 123.8(5) . . ? O1 C1 C2 120.7(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S2 C10 1.758(3) . ? S2 C11 1.765(4) . ? S1 C9 1.756(3) . ? S1 C8 1.759(4) . ? O2 C1 1.267(6) . ? C10 S2 1.758(3) 2_655 ? C10 C9 1.316(7) . ? C9 S1 1.756(3) 2_655 ? C11 C11 1.319(7) 2_655 ? C11 C12 1.499(5) . ? C8 C8 1.389(8) 2_655 ? C8 C5 1.468(5) . ? O3 C18 1.229(7) . ? C5 C6 1.367(6) . ? C5 C4 1.380(5) . ? C12 C17 1.397(6) . ? C12 C13 1.398(6) . ? C6 C7 1.420(5) . ? C7 C2 1.354(6) . ? C4 C3 1.339(6) . ? C15 C14 1.366(6) . ? C15 C16 1.372(7) . ? C15 C18 1.496(6) . ? C2 C3 1.378(6) . ? C2 C1 1.524(6) . ? C17 C16 1.357(6) . ? C13 C14 1.384(6) . ? O4 C18 1.222(7) . ? O1 C1 1.229(7) . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 2 0 0 466.65 19.4 -4 0 0 51.39 4 -4 0 0 54.29 5.8 4 0 0 60.89 3.8 4 0 0 54.79 5.8 -6 0 0 122.59 6.2 6 0 0 131.99 6.5 -6 0 0 122.39 8.8 -6 0 0 124.09 6.3 8 0 0 69.19 5 -8 0 0 69.09 5.1 -8 0 0 80.89 5.4 -8 0 0 81.99 7.5 -10 0 0 422.86 18 -10 0 0 436.66 18.4 -12 0 0 25.7 5.1 -12 0 0 26.2 6 -14 0 0 90.29 8.1 -16 0 0 136.79 10.4 -18 0 0 60.19 8.8 -20 0 0 1.1 7.9 -22 0 0 38.6 9.8 -24 0 0 16.4 9.7 3 -1 0 632.04 24.6 3 -1 0 639.14 23.8 -3 -1 0 639.34 24.6 3 -1 0 606.94 23.8 -3 -1 0 607.84 23.9 -3 1 0 589.04 23.8 -3 1 0 601.14 24.6 3 1 0 612.14 23.8 -3 1 0 627.74 23.8 -5 -1 0 172.48 8.2 -5 -1 0 183.98 9.9 5 -1 0 176.58 8 5 -1 0 188.68 10 -5 1 0 165.68 8.1 -5 1 0 191.28 8.1 5 1 0 170.98 8 -5 1 0 175.88 9.8 -7 -1 0 518.05 22.4 -7 -1 0 503.55 20.6 7 -1 0 515.85 20.5 7 -1 0 507.65 22.2 7 1 0 502.45 20.5 -7 1 0 483.95 22.3 -7 1 0 500.45 20.5 -7 1 0 541.55 20.4 -9 -1 0 253.87 12.3 -9 1 0 254.87 11.7 -9 1 0 273.67 12 -11 -1 0 100.39 6.7 -11 -1 0 113.59 7.3 -11 1 0 92.49 6.6 -11 1 0 103.69 7.2 -13 -1 0 53.39 6.6 -13 -1 0 55.79 6 -13 1 0 59.09 5.7 -13 1 0 59.49 6.6 -15 -1 0 113.79 9.4 -15 1 0 131.19 9.6 -17 -1 0 71.09 9.3 -17 1 0 93.89 9.6 -19 -1 0 8.9 8.1 -19 1 0 -5.2 7.3 -21 -1 0 14.5 8.3 -21 1 0 10.7 8.7 -23 -1 0 58.49 10.8 -23 1 0 27.7 9.9 2 -2 0 1331.27 48.2 2 -2 0 1136.59 47.6 -2 -2 0 1283.07 47.6 -2 -2 0 1074.79 47.7 2 -2 0 1287.27 47.6 2 2 0 1337.67 47.5 -2 2 0 1298.27 47.6 4 -2 0 1245.28 49.2 4 -2 0 1282.97 48.1 -4 -2 0 1234.28 48.1 4 -2 0 1228.38 48 -4 2 0 1376.96 49.1 4 2 0 1231.68 48 -4 2 0 1197.58 48 -4 2 0 1220.18 48 6 -2 0 1084.99 45.1 6 -2 0 1163.08 43.8 -6 -2 0 1128.29 43.8 -6 2 0 1089.59 43.7 -6 2 0 1150.58 43.7 -6 2 0 1170.48 46.2 -8 -2 0 354.16 15 8 -2 0 358.36 14.8 -8 -2 0 322.27 16.7 8 -2 0 364.56 17 8 2 0 341.07 14.7 -8 2 0 345.07 16.9 -8 2 0 339.87 14.7 -8 2 0 360.96 14.7 -10 -2 0 107.99 7.1 -10 2 0 100.49 6.6 -10 2 0 98.79 6.7 -12 -2 0 106.99 9.4 -12 -2 0 106.29 7.6 -12 2 0 88.39 6.4 -12 2 0 87.29 7.2 -14 -2 0 32.5 6.4 -14 -2 0 58.39 6 -14 2 0 41.4 5.5 -14 2 0 59.49 7 -16 -2 0 54.89 8.2 -16 2 0 71.29 8.5 -18 -2 0 8.3 7.6 -18 2 0 11.6 7.7 -20 -2 0 -5.4 7.4 -20 2 0 -12.1 7.3 -22 -2 0 3.6 8.7 -22 2 0 0 8.2 -24 -2 0 19.7 10.2 -24 2 0 14 10.2 -1 -3 0 23.6 1.8 1 -3 0 17 1.7 3 -3 0 479.05 19.9 -3 -3 0 479.95 19.1 -3 -3 0 471.15 18.9 3 -3 0 502.85 19.1 3 -3 0 522.65 19.2 -3 3 0 466.15 19 3 3 0 478.95 19.1 -3 3 0 513.95 20 -3 3 0 494.45 19.1 3 3 0 471.45 18.9 5 -3 0 23 5 5 -3 0 24.4 3.4 5 -3 0 27.7 3 -5 -3 0 20.5 3.5 5 3 0 24.9 3 -5 3 0 20.2 2.9 -5 3 0 11.2 4.1 -5 3 0 25.4 3.1 -7 -3 0 31.6 3.8 7 -3 0 27.8 5.3 -7 -3 0 19.8 4.7 7 -3 0 33.4 3.9 7 -3 0 33.7 3.5 7 3 0 33.7 3.5 -7 3 0 21.4 4.6 -7 3 0 39 3.7 -7 3 0 32.8 3.5 9 -3 0 12.3 6.2 -9 3 0 14.1 3.9 -9 3 0 10.3 3.6 -11 -3 0 53.99 6.1 -11 3 0 75.89 9.3 -11 3 0 60.19 5.9 -13 -3 0 8 4.3 -13 -3 0 12.6 5.1 -13 3 0 8.3 4.8 -13 3 0 12.3 4.2 -15 -3 0 44.9 7.5 -15 3 0 57.99 6 -15 3 0 48.5 7.1 -17 -3 0 23.1 7.6 -17 3 0 15.9 7.2 -19 -3 0 -10.9 6.8 -19 3 0 14.4 8.1 -21 -3 0 17.1 8.7 -21 3 0 4.6 8.4 -23 -3 0 -1.7 8.4 -23 3 0 1.6 8.7 0 -4 0 77.19 3.7 2 -4 0 223.88 8.9 -2 -4 0 210.48 8.6 -2 -4 0 212.08 8.8 2 -4 0 210.78 8.7 2 -4 0 210.48 9.3 2 4 0 215.98 8.7 -2 4 0 214.98 9.3 -2 4 0 211.78 8.8 2 4 0 216.48 8.6 -2 4 0 215.38 8.6 -4 -4 0 39 4.1 -4 -4 0 32.6 3.5 4 -4 0 35.4 3.5 4 -4 0 50.59 4.3 4 -4 0 37.1 5.4 -4 4 0 40.3 3.8 -4 4 0 47.3 5.3 -4 4 0 36.1 4 4 4 0 44.3 3.9 -6 -4 0 12.2 2.9 -6 -4 0 5.2 2 6 -4 0 11 3 6 -4 0 8.1 4.3 6 -4 0 7.6 2.4 -6 4 0 10.3 6 6 4 0 11.3 2.5 -6 4 0 9.4 2.4 -6 4 0 4.5 2.3 -8 -4 0 2.7 3.5 -8 -4 0 0.3 4.8 -8 -4 0 -3.9 2.6 8 -4 0 7.9 2.8 8 -4 0 5.4 3.9 8 -4 0 1.8 5.1 -8 4 0 5.3 3.2 -8 4 0 3.5 2.9 8 4 0 5.6 3.2 -8 4 0 4.5 4.5 10 -4 0 47.1 7.6 -10 -4 0 54.99 5.8 -10 4 0 46.3 5 -10 4 0 53.39 5.3 -12 -4 0 25.8 5.4 -12 4 0 32.4 5 -12 4 0 25.6 4.1 -14 -4 0 10.8 5.7 -14 4 0 15.5 5.8 -14 4 0 14 4.3 -16 -4 0 7.9 6.7 -16 4 0 14.6 6.4 -18 -4 0 14.5 7.4 -18 4 0 2.1 7.2 -20 -4 0 -8.3 7.5 -20 4 0 7 7.7 -22 -4 0 9.8 9.1 -22 4 0 -6.9 8.6 -24 -4 0 4.8 9.6 -24 4 0 -11.1 9 1 -5 0 44.1 3 -1 -5 0 41.8 2.7 -1 -5 0 41.4 2.9 -1 5 0 41.5 2.7 -1 5 0 39.8 2.8 1 5 0 35.9 2.6 1 5 0 40.1 2.5 3 -5 0 46.8 4.9 3 -5 0 51.49 4.4 -3 -5 0 50.29 3.6 3 -5 0 36.7 3.4 -3 -5 0 47.4 4.2 -3 5 0 49 4.6 -3 5 0 44.7 3.4 -3 5 0 56.79 4.2 3 5 0 54.79 4 3 5 0 31.3 3.5 -5 -5 0 300.07 12.3 -5 -5 0 302.67 12.8 5 -5 0 302.97 14 5 -5 0 308.57 12.6 5 -5 0 307.47 12.8 -5 5 0 295.87 12.6 5 5 0 299.47 12.6 -5 5 0 302.17 13.9 -5 5 0 308.87 12.5 -7 -5 0 39.2 4.3 -7 -5 0 34.8 3.2 7 -5 0 40.6 4.4 7 -5 0 40.1 6 -7 5 0 37.4 3.7 -7 5 0 32.1 5.1 -7 5 0 35.1 3.9 7 5 0 36.9 3.7 -9 -5 0 6.7 4.3 -9 -5 0 -1.2 2.8 9 -5 0 3.4 4.2 9 -5 0 9.1 7.5 -9 5 0 1.3 3.4 -9 5 0 11.6 3.9 11 -5 0 27.1 7.3 -11 -5 0 34.2 5.5 -11 -5 0 39.6 4.2 -11 5 0 38 4.8 -11 5 0 38 5.2 -13 -5 0 4.9 5 -13 -5 0 2.4 3.4 -13 5 0 -0.1 4.2 -13 5 0 -5 4.4 -15 -5 0 -4.8 6.4 -15 5 0 8.9 6 -17 -5 0 4.1 6.8 -17 5 0 0.2 6.7 -19 -5 0 -0.1 7.5 -19 5 0 -5.4 7.2 -21 -5 0 2.4 8.1 -21 5 0 -8.7 8.2 -23 -5 0 1.5 8.8 -23 5 0 3.5 9.2 0 -6 0 109.39 5.3 0 -6 0 102.09 5.2 0 6 0 111.39 5.2 0 6 0 97.89 5.1 -2 -6 0 23.5 3.4 2 -6 0 20.6 3.6 2 -6 0 23.8 2.7 2 -6 0 23.7 3.6 -2 -6 0 21.1 3 -2 6 0 24.2 2.5 -2 6 0 26.2 3.4 2 6 0 24.3 2.8 2 6 0 17.7 3.1 4 -6 0 579.64 22.9 -4 -6 0 523.35 21.8 -4 -6 0 527.05 21.5 4 -6 0 549.74 21.9 4 -6 0 566.64 21.6 -4 6 0 548.85 22.6 4 6 0 536.05 21.5 -4 6 0 550.34 21.7 4 6 0 560.14 21.7 -4 6 0 531.35 21.5 -6 -6 0 84.59 5.5 6 -6 0 86.19 6.9 -6 -6 0 88.69 4.7 6 -6 0 87.99 5.1 6 -6 0 95.09 5.6 -6 6 0 88.59 5 6 6 0 85.59 5 -6 6 0 91.89 7 -6 6 0 80.59 5 8 -6 0 12.9 5.8 8 -6 0 7.1 4.1 8 -6 0 12.4 3.2 -8 -6 0 8.2 2.8 -8 -6 0 11.3 4 -8 6 0 6.6 4.8 -8 6 0 9.1 3.5 -8 6 0 15.1 3.4 10 -6 0 3.7 4.4 -10 -6 0 -1 4.2 -10 -6 0 -4.7 2.9 10 -6 0 6.5 6 -10 6 0 7.1 3.7 -10 6 0 3.1 3.7 -12 -6 0 12 4.8 12 -6 0 10.1 6.8 -12 -6 0 11.2 3.4 -12 6 0 9.3 3.9 -12 6 0 11.9 4.5 -14 -6 0 1.8 3.7 -14 -6 0 5 5.4 -14 6 0 1.4 4.9 -16 -6 0 -11.4 6.2 -16 6 0 8.2 6.5 -18 -6 0 9.3 8.7 -18 6 0 0.6 6.9 -20 -6 0 -0.5 7.9 -20 6 0 1.8 7.5 -22 -6 0 -0.3 8.6 -22 6 0 -9.5 8.4 -24 -6 0 1.9 10 -24 6 0 -6.3 8.8 -1 -7 0 43.7 4.2 -1 -7 0 48.1 4.1 1 -7 0 56.29 4.7 1 7 0 46.8 3.9 1 7 0 57.39 4.1 -1 7 0 52.79 4.1 -1 7 0 59.39 4.2 3 -7 0 667.73 26 -3 -7 0 622.74 25.6 -3 -7 0 655.33 25.9 3 -7 0 648.94 25.6 3 -7 0 696.03 26.6 3 7 0 644.44 25.6 3 7 0 646.44 25.7 -3 7 0 670.03 25.8 -3 7 0 655.53 25.5 -3 7 0 651.93 26.5 5 -7 0 38 3.4 5 -7 0 45.3 4.2 -5 -7 0 38 4 -5 -7 0 40.2 3.3 5 -7 0 34.2 4.9 5 7 0 31.1 3.1 -5 7 0 38.9 4.8 5 7 0 38.6 3.6 -5 7 0 46.3 3.9 -5 7 0 30.4 3.2 7 -7 0 18 3.3 -7 -7 0 22.3 4.1 -7 -7 0 21.8 3 7 -7 0 22.6 5.4 7 -7 0 26.6 4.3 -7 7 0 18.3 4.6 -7 7 0 23.2 3.3 7 7 0 13.3 3 -7 7 0 21.1 3.4 -9 -7 0 3.4 2.9 9 -7 0 -3.3 4.2 -9 -7 0 -0.4 4.1 -9 7 0 0.7 3.4 -9 7 0 2.1 3.7 11 -7 0 3.7 6.3 -11 -7 0 3.8 3 11 -7 0 3.5 4.5 -11 -7 0 -1.2 4.3 -11 7 0 3.4 4 -11 7 0 0.7 3.6 13 -7 0 4.1 7.7 -13 -7 0 7.5 5.2 -13 -7 0 4.4 3.5 -13 7 0 13.2 5 -13 7 0 13.4 5.1 -15 -7 0 0.5 6.3 -15 -7 0 5.3 4.1 -15 7 0 2.8 5.8 -17 -7 0 1.3 6.7 -17 7 0 -2.8 6.6 -19 -7 0 -4.3 7.5 -19 7 0 -5.8 7.4 -21 -7 0 10.4 8.4 -21 7 0 -0.3 8.4 -23 -7 0 2.6 8.7 -23 7 0 9.5 9 0 -8 0 118.59 6.2 0 -8 0 106.79 6 0 8 0 105.29 5.7 0 8 0 99.79 5.9 -2 -8 0 246.58 11 2 -8 0 271.17 11.5 -2 -8 0 257.87 11.2 2 -8 0 276.57 11.8 -2 8 0 268.57 11.3 2 8 0 258.37 11 2 8 0 243.88 11 -2 8 0 264.07 10.7 -2 8 0 254.57 11.2 4 -8 0 742.03 28.1 4 -8 0 737.53 27.8 4 -8 0 723.53 28.9 -4 -8 0 673.03 27.7 -4 -8 0 705.43 27.9 -4 8 0 706.23 27.9 -4 8 0 691.53 27.6 4 8 0 715.73 27.8 4 8 0 700.33 27.7 -4 8 0 695.53 28.7 6 -8 0 58.99 5.1 6 -8 0 55.09 6.3 6 -8 0 54.49 4.4 -6 -8 0 63.09 4 -6 -8 0 58.39 4.9 -6 8 0 56.59 5.8 6 8 0 65.39 4.5 6 8 0 53.39 4 -6 8 0 57.79 4.5 -6 8 0 55.09 4.2 -8 -8 0 139.79 8.2 8 -8 0 136.29 8.3 -8 -8 0 144.69 6.9 8 -8 0 127.39 7.6 8 -8 0 117.79 10 -8 8 0 114.69 7.3 -8 8 0 140.79 7.4 -10 -8 0 75.59 6.9 -10 -8 0 95.99 5.5 10 -8 0 88.69 7.1 10 -8 0 84.19 9.4 -10 8 0 72.99 6 -10 8 0 87.69 6.2 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9.9 7 -5 -10 22 9.2 -7 -5 10 7.1 11.7 7 -5 -10 6.7 7.9 7 5 -10 16.5 9.6 5 -5 -10 9.1 8.4 5 -5 -10 -0.7 7.7 5 5 -10 17.3 9.5 3 -5 -10 4.4 7.9 3 5 -10 8.9 10.1 1 -5 -10 0.4 8.6 1 5 -10 12.8 10 -1 -5 -10 -4.2 8.4 -1 5 -10 -2.1 9.3 -3 -5 -10 22.9 9.4 -3 5 -10 3.7 9.3 -14 -6 10 12.4 12.3 14 -6 -10 -2.8 6.7 14 -6 -10 -4.6 13.3 14 6 -10 9.6 11 -14 6 10 18.1 11 12 -6 -10 5.7 6.8 -12 -6 10 16.6 11.6 12 -6 -10 18 13.3 -12 6 10 -5.2 10 12 6 -10 -17.2 9.4 -10 -6 10 -19.1 11.3 10 -6 -10 14.3 13 10 -6 -10 5.4 12.9 -10 6 10 3.2 9.6 10 6 -10 1.4 10.3 8 -6 -10 12.5 12.5 -8 -6 10 5.9 11.1 8 -6 -10 15.5 8.7 8 6 -10 26.7 9.8 6 -6 -10 -7.2 7.7 6 -6 -10 1.9 7.7 6 6 -10 13.8 9.4 4 -6 -10 8.1 8.2 4 -6 -10 2.5 8.1 4 6 -10 1.6 10.1 2 -6 -10 -10.1 8.1 2 6 -10 -2.6 9 0 -6 -10 0 8.4 0 6 -10 -9 8.7 -2 -6 -10 17.1 8.7 -2 6 -10 3.3 8.6 -4 -6 -10 -3.6 8.5 -4 6 -10 8.8 10.2 13 -7 -10 -1.1 6.7 13 -7 -10 7.9 12.6 -13 -7 10 8.1 12.6 13 7 -10 -3.4 11.3 -13 7 10 6.6 9.6 11 -7 -10 -3.5 7.4 11 -7 -10 -11.2 11.6 -11 -7 10 10.2 11.5 11 7 -10 -3.1 10.2 -11 7 10 3.4 9.3 -9 -7 10 -11.1 10.6 9 -7 -10 10.9 13.4 9 -7 -10 0.5 6.9 9 7 -10 -1.2 9.8 7 -7 -10 18.9 12.4 -7 -7 10 -8.1 11.4 7 -7 -10 -16.9 7.4 7 7 -10 -8.8 9.3 5 -7 -10 14.1 9 5 -7 -10 13 8.4 5 7 -10 10.3 9.2 3 -7 -10 -2.7 7.7 3 -7 -10 6.3 7.2 3 7 -10 -1.4 10 1 -7 -10 3.3 7.9 1 -7 -10 -6.4 8.6 1 7 -10 15.4 10.3 -1 -7 -10 3.7 8.2 -1 7 -10 -1.9 8.5 -3 -7 -10 5.4 8.7 -3 7 -10 27.9 10.5 -14 -8 10 7.1 12.1 14 -8 -10 3 6.4 14 -8 -10 -9.5 12.1 -14 8 10 -0.8 9.6 12 -8 -10 -17.9 12.8 -12 -8 10 11.2 11.8 12 -8 -10 -1.4 6.7 12 8 -10 -0.7 10.2 -12 8 10 19.8 9.8 -10 -8 10 15.3 11.9 10 -8 -10 -10 12.6 10 -8 -10 -5 6.4 10 8 -10 3.1 9.4 -10 8 10 16.6 18.1 -8 -8 10 8.2 11.2 8 -8 -10 8.1 7.6 8 -8 -10 11.1 10.9 8 8 -10 -3 8.7 6 -8 -10 -3.8 8.3 6 -8 -10 9.7 10.3 -6 -8 10 23 11.5 6 8 -10 6.8 9.4 4 -8 -10 12.4 8.6 4 -8 -10 -12.8 9.4 4 8 -10 5.2 10.6 4 8 -10 4.5 8.8 2 -8 -10 17.5 8.3 2 -8 -10 27.1 9.6 2 8 -10 8 10 0 -8 -10 0.3 8.2 0 -8 -10 1.2 7.9 0 8 -10 -10.8 8.7 -2 -8 -10 4.2 8.5 -2 -8 -10 2.9 8.5 -2 8 -10 -5.4 9.5 13 -9 -10 -11.1 6.3 -13 -9 10 3.8 11.8 13 -9 -10 -13.3 13.6 -13 9 10 17 10 13 9 -10 -1.3 9.9 -11 -9 10 30.1 11.9 11 -9 -10 40.2 13.7 11 -9 -10 16.4 8.5 -11 9 10 -0.2 11.8 11 9 -10 3.8 9.5 -9 -9 10 1.5 11.2 9 -9 -10 0.4 6.9 9 -9 -10 17.3 13.6 9 9 -10 0.5 9.3 7 -9 -10 3 8.3 -7 -9 10 16.4 12.2 7 -9 -10 -1.5 8.1 7 9 -10 4.2 8 5 -9 -10 -0.7 8.6 5 -9 -10 12.9 9.1 5 9 -10 16.3 8.7 3 -9 -10 22 9.6 3 -9 -10 38.1 14 3 9 -10 35.8 12.2 1 -9 -10 -6 7.7 1 -9 -10 4.6 8.7 1 9 -10 6.8 9.6 -1 -9 -10 12.9 9.6 -1 -9 -10 12 8.3 -1 9 -10 -12.8 8.7 -3 -9 -10 -2.9 8 -3 -9 -10 6.3 9.8 -3 9 -10 5.1 10 -14 -10 10 7.7 12.6 -14 10 10 8.3 10 -12 -10 10 -10.3 10.6 12 -10 -10 10.4 12.8 12 -10 -10 -3 14 12 10 -10 -7.3 9.5 -12 10 10 10.9 9.9 10 -10 -10 4.7 13.8 -10 -10 10 12.7 11.7 10 -10 -10 5.5 6.9 10 10 -10 -5.7 8.7 -8 -10 10 -0.7 10.2 8 -10 -10 9.1 9.6 8 -10 -10 10.8 7.4 8 10 -10 -1.5 9 -6 -10 10 10.4 12.4 6 -10 -10 27.7 8.8 6 -10 -10 14.1 7.8 6 10 -10 2.4 8.3 4 -10 -10 40.7 9.4 4 -10 -10 28 9.3 4 10 -10 23 11.7 4 10 -10 31.7 9.1 2 -10 -10 2.4 9.7 2 -10 -10 27.5 10.3 2 10 -10 13 10 0 -10 -10 -4.2 9 0 -10 -10 -9.4 8.1 0 10 -10 -1.1 9.7 -2 -10 -10 15.5 9.6 -2 -10 -10 0.8 8 -2 10 -10 7.9 9.5 -13 -11 10 12 13 13 -11 -10 -0.5 13.6 13 -11 -10 8.7 6.2 -13 11 10 26.6 10.2 13 11 -10 -3.2 10.2 11 -11 -10 -4.5 6.9 11 -11 -10 8.6 13.9 -11 -11 10 15.4 12.5 11 11 -10 1.6 8.9 9 -11 -10 -5.9 13.1 -9 -11 10 -0.1 11.6 9 -11 -10 8.5 9.4 9 -11 -10 8.2 7.2 9 11 -10 -13.9 8.3 7 -11 -10 0 8.1 -7 -11 10 5.9 11.6 7 -11 -10 15.6 7.6 7 11 -10 3.2 8.6 5 -11 -10 35 9.5 5 -11 -10 32.8 9.3 5 11 -10 25.9 8.6 3 -11 -10 25.2 8.8 3 -11 -10 16.1 9.1 3 11 -10 48 12.8 3 11 -10 41.5 9 1 -11 -10 4 9.1 1 -11 -10 5 8.4 1 11 -10 5.4 9.2 -1 -11 -10 4.9 8 -1 -11 -10 -7.6 9.3 -1 11 -10 1.1 8.9 12 -12 -10 21 7.3 12 -12 -10 12.1 14.4 -12 -12 10 24.7 14 -12 12 10 29.6 10.2 12 12 -10 -8.7 9.6 10 -12 -10 -18 13 -10 -12 10 11.9 12.3 10 -12 -10 0.9 6.7 10 12 -10 4 8.9 -8 -12 10 -2.3 11.4 8 -12 -10 -1.9 8.3 8 -12 -10 3 7.4 8 12 -10 -25.4 7.8 6 -12 -10 21.9 8.3 -6 -12 10 26.5 13.1 6 -12 -10 24.8 9.8 4 -12 -10 13.6 8.8 4 -12 -10 5.3 8.5 4 12 -10 39.7 12.8 2 -12 -10 1.9 8.4 2 -12 -10 -6.1 7.7 2 12 -10 9.5 9.7 0 -12 -10 -4.2 8.9 0 -12 -10 -15.4 7.4 0 12 -10 -1.6 9.7 -2 -12 -10 -2.2 7.1 -2 -12 -10 19.1 10.3 -2 12 -10 7.6 9.6 11 -13 -10 -6.5 6.5 11 -13 -10 20.1 13.4 -11 -13 10 -14.6 12.1 11 13 -10 5 9.1 9 -13 -10 -10.4 13.2 9 -13 -10 3.6 6.9 -9 -13 10 3.7 11.2 9 -13 -10 22.9 9.3 7 -13 -10 10 7.5 -7 -13 10 14.4 12.3 7 -13 -10 6 8.6 5 -13 -10 7.1 8.2 5 -13 -10 -8.1 7.8 3 -13 -10 -11.7 8.1 3 -13 -10 5.4 8.7 3 13 -10 16.6 11.5 1 -13 -10 0.5 8.4 1 -13 -10 -2.9 8.6 1 13 -10 -5.2 9.8 -1 -13 -10 -8 9.2 -1 -13 -10 -3.9 8 -1 13 -10 0 8.9 -12 -14 10 18.3 13.1 10 -14 -10 32.5 9.4 10 -14 -10 6.2 15.4 -10 -14 10 20.2 13.4 10 -14 -10 3 6.9 -8 -14 10 9.7 13.1 8 -14 -10 2.8 8.4 8 -14 -10 4.2 7.1 6 -14 -10 8.8 8 -6 -14 10 -5.8 12.9 6 -14 -10 -7.8 7.4 4 -14 -10 -7.6 7.8 4 -14 -10 1.2 8.1 4 14 -10 4.5 12.3 2 -14 -10 -1.8 7.2 2 -14 -10 12.5 9 2 14 -10 16.5 11.7 0 -14 -10 -1.5 9 0 -14 -10 -8.9 11.3 0 14 -10 19.6 11.4 -11 -15 10 -12.1 12.1 9 -15 -10 6.9 6.9 -9 -15 10 -2.4 11.5 -7 -15 10 1.3 11.7 7 -15 -10 -0.9 7.3 5 -15 -10 7.7 7.8 3 -15 -10 -1.2 7.9 3 -15 -10 -18.9 7.1 3 15 -10 1.5 11.2 1 -15 -10 -1.1 8.1 1 -15 -10 -15.7 7.3 1 15 -10 -0.1 9.5 -10 -16 10 10.7 12.5 8 -16 -10 -4.7 7.5 -8 -16 10 14.5 12.7 -6 -16 10 13.7 12.8 6 -16 -10 0.8 7.5 4 -16 -10 -0.2 8.6 4 16 -10 10.6 12.8 2 -16 -10 3.1 8.9 2 16 -10 3.9 11.8 -9 -17 10 10.7 13.6 -7 -17 10 -8.7 12.8 7 -17 -10 3.8 7.7 5 -17 -10 0.1 7.4 3 -17 -10 -3.8 7.7 3 17 -10 6.5 12.3 -6 -18 10 10.8 13.7 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.500 -0.575 1745.5 431.2 0.5(Cu(OH)2(H2O)4) 2 0.500 0.000 -0.369 1745.5 431.2 1(CH3COCH3)