#------------------------------------------------------------------------------ #$Date: 2019-11-11 16:43:32 +0200 (Mon, 11 Nov 2019) $ #$Revision: 226601 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/51/4035115.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_4035115 loop_ _publ_author_name 'Liu, Zhi-Wen' 'Zhang, Jian' 'Li, Song-Tao' 'Liu, Ming-Qun' 'Huang, Xiao-Jun' 'Ao, Yun-Lin' 'Fan, Chun-Lin' 'Zhang, Dong-Mei' 'Zhang, Qing-Wen' 'Ye, Wen-Cai' 'Zhang, Xiao-Qi' _publ_section_title ; Ervadivamines A and B, Two Unusual Trimeric Monoterpenoid Indole Alkaloids from Ervatamia divaricata. ; _journal_issue 17 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 10613 _journal_page_last 10618 _journal_paper_doi 10.1021/acs.joc.8b01371 _journal_volume 83 _journal_year 2018 _chemical_absolute_configuration ad _chemical_formula_sum 'C62 H79 Cl3 N6 O5' _chemical_formula_weight 1094.66 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.96003(19) _cell_length_b 17.9032(2) _cell_length_c 28.5501(4) _cell_measurement_reflns_used 15034 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 73.2400 _cell_measurement_theta_min 4.4770 _cell_volume 6113.23(15) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.01(10) _diffrn_detector_area_resol_mean 5.2684 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_unetI/netI 0.0415 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 30443 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.561 _diffrn_reflns_theta_min 3.961 _exptl_absorpt_coefficient_mu 1.740 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40461 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.172 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2304 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.557 _refine_diff_density_min -1.166 _refine_diff_density_rms 0.096 _refine_ls_abs_structure_details ; Flack x determined using 4370 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.078(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 695 _refine_ls_number_reflns 11848 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0747 _refine_ls_R_factor_gt 0.0709 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+2.6362P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2100 _refine_ls_wR_factor_ref 0.2162 _reflns_Friedel_coverage 0.782 _reflns_Friedel_fraction_full 0.978 _reflns_Friedel_fraction_max 0.939 _reflns_number_gt 10952 _reflns_number_total 11848 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo8b01371_si_002.cif _cod_data_source_block e_l_3_2 _cod_original_cell_volume 6113.22(15) _cod_database_code 4035115 _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. ; _shelx_estimated_absorpt_t_min 0.623 _shelx_estimated_absorpt_t_max 0.722 _shelx_res_file ; e_l_3_2.res created by SHELXL-2014/7 TITL e_l_3_2_a.res in P2(1)2(1)2(1) REM Old TITL e_l_3_2 in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.131, Rweak 0.035, Alpha 0.001, Orientation as input REM Flack x = -2.577 ( 0.094 ) from Parsons' quotients REM Formula found by SHELXT: C63 N7 O8 CELL 1.54184 11.960027 17.903205 28.550056 90 90 90 ZERR 4 0.000188 0.000242 0.000378 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cl N O UNIT 248 316 12 24 20 L.S. 20 PLAN 20 SIZE 0.3 0.2 0.2 BOND $H LIST 6 MORE -1 CONF ABIN fmap 2 53 acta OMIT 0 5 6 OMIT 2 0 0 OMIT 0 2 1 OMIT 0 1 3 OMIT 0 5 9 OMIT 4 0 1 REM REM REM WGHT 0.166800 2.636200 FVAR 0.38714 N1 4 0.668723 0.508853 0.423321 11.00000 0.01850 0.02033 = 0.02109 -0.00010 0.00512 -0.00053 N4 4 0.832361 0.281902 0.429057 11.00000 0.02086 0.02598 = 0.04152 0.00657 0.00408 0.00263 C2 1 0.735001 0.446013 0.431258 11.00000 0.02383 0.02264 = 0.01734 -0.00033 0.00169 0.00373 C3 1 0.878304 0.267262 0.474973 11.00000 0.03019 0.04300 = 0.04489 0.01433 -0.00606 0.00014 AFIX 23 H3A 2 0.945583 0.296567 0.479693 11.00000 -1.20000 H3B 2 0.897437 0.214818 0.477897 11.00000 -1.20000 AFIX 0 C5 1 0.904978 0.322367 0.396941 11.00000 0.02775 0.02733 = 0.03684 0.00307 0.01244 0.00510 AFIX 23 H5A 2 0.869646 0.322401 0.366359 11.00000 -1.20000 H5B 2 0.974219 0.294535 0.394047 11.00000 -1.20000 AFIX 0 C6 1 0.934756 0.403521 0.409322 11.00000 0.01909 0.02829 = 0.03478 0.00594 0.00624 0.00291 AFIX 23 H6A 2 0.970350 0.404048 0.439848 11.00000 -1.20000 H6B 2 0.988942 0.421612 0.386730 11.00000 -1.20000 AFIX 0 C7 1 0.838239 0.456264 0.410251 11.00000 0.02161 0.02148 = 0.02688 0.00488 0.00901 -0.00029 C8 1 0.835699 0.528701 0.388447 11.00000 0.02298 0.02109 = 0.02587 -0.00232 0.00007 0.00064 C9 1 0.913382 0.570116 0.362406 11.00000 0.02445 0.02936 = 0.02756 0.00049 0.00686 0.00169 AFIX 43 H9 2 0.984957 0.551582 0.357212 11.00000 -1.20000 AFIX 0 C10 1 0.882173 0.639196 0.344444 11.00000 0.02508 0.02726 = 0.02852 0.00034 0.00510 -0.00158 AFIX 43 H10 2 0.933622 0.666583 0.327077 11.00000 -1.20000 AFIX 0 C11 1 0.774452 0.668709 0.351923 11.00000 0.02035 0.02270 = 0.02020 -0.00027 -0.00029 -0.00216 C12 1 0.697879 0.628819 0.378604 11.00000 0.02210 0.02175 = 0.01759 0.00031 0.00060 0.00084 AFIX 43 H12 2 0.626693 0.647789 0.384108 11.00000 -1.20000 AFIX 0 C13 1 0.729509 0.559949 0.396969 11.00000 0.02213 0.01971 = 0.01859 -0.00284 0.00254 -0.00254 C14 1 0.788501 0.288788 0.512157 11.00000 0.04696 0.03564 = 0.02187 0.00693 -0.01114 -0.00682 AFIX 13 H14 2 0.819622 0.281842 0.543611 11.00000 -1.20000 AFIX 0 C15 1 0.687135 0.237095 0.505834 11.00000 0.03028 0.03237 = 0.02319 0.00414 -0.00009 -0.00162 AFIX 23 H15A 2 0.627397 0.252053 0.526813 11.00000 -1.20000 H15B 2 0.707753 0.185995 0.513112 11.00000 -1.20000 AFIX 0 C16 1 0.694560 0.378556 0.456469 11.00000 0.02697 0.02010 = 0.02985 0.00243 0.00738 0.00238 AFIX 13 H16 2 0.614103 0.383845 0.462057 11.00000 -1.20000 AFIX 0 C17 1 0.756147 0.369712 0.505683 11.00000 0.05557 0.03346 = 0.02293 0.00018 -0.00436 -0.00909 AFIX 23 H17A 2 0.822371 0.400962 0.506495 11.00000 -1.20000 H17B 2 0.706706 0.385267 0.530787 11.00000 -1.20000 AFIX 0 C18 1 0.569196 0.111809 0.442269 11.00000 0.04506 0.02967 = 0.03335 -0.00463 0.00239 -0.01089 AFIX 137 H18A 2 0.582393 0.065189 0.426602 11.00000 -1.50000 H18B 2 0.496698 0.130446 0.433799 11.00000 -1.50000 H18C 2 0.572366 0.104336 0.475539 11.00000 -1.50000 AFIX 0 C19 1 0.658572 0.168268 0.427722 11.00000 0.03657 0.02351 = 0.02720 -0.00093 0.00256 -0.00077 AFIX 23 H19A 2 0.653273 0.176912 0.394256 11.00000 -1.20000 H19B 2 0.731896 0.147504 0.434148 11.00000 -1.20000 AFIX 0 C20 1 0.646718 0.242796 0.453427 11.00000 0.02260 0.02412 = 0.02435 -0.00019 -0.00026 -0.00101 AFIX 13 H20 2 0.567764 0.257434 0.453194 11.00000 -1.20000 AFIX 0 C21 1 0.715249 0.304570 0.429833 11.00000 0.02217 0.02250 = 0.02266 0.00154 0.00072 0.00085 AFIX 13 H21 2 0.689183 0.310406 0.397497 11.00000 -1.20000 AFIX 0 O1' 5 0.738416 0.911447 0.295110 11.00000 0.03902 0.03249 = 0.03190 0.00389 -0.00836 -0.01151 O2' 5 0.556918 0.944184 0.297370 11.00000 0.04415 0.02547 = 0.02506 -0.00115 0.00104 -0.00393 N1' 4 0.671415 0.815195 0.394737 11.00000 0.02083 0.02161 = 0.02044 -0.00511 -0.00371 0.00079 AFIX 43 H1' 2 0.735371 0.815463 0.408504 11.00000 -1.20000 AFIX 0 N4' 4 0.453151 0.773693 0.212146 11.00000 0.03783 0.03410 = 0.01720 0.00171 -0.00518 -0.01201 C2' 1 0.647565 0.779321 0.352625 11.00000 0.02569 0.01961 = 0.01570 0.00152 0.00030 -0.00046 C3' 1 0.740287 0.740047 0.327296 11.00000 0.02511 0.02104 = 0.02056 0.00055 0.00276 -0.00455 AFIX 13 H3' 2 0.805231 0.773423 0.327087 11.00000 -1.20000 AFIX 0 C5' 1 0.484756 0.811492 0.256790 11.00000 0.03095 0.02994 = 0.01692 0.00089 -0.00170 -0.00566 AFIX 13 H5' 2 0.435183 0.854672 0.260504 11.00000 -1.20000 AFIX 0 C6' 1 0.470389 0.761930 0.300833 11.00000 0.02983 0.02690 = 0.01928 -0.00049 -0.00079 -0.00705 AFIX 23 H6'A 2 0.391692 0.759926 0.308952 11.00000 -1.20000 H6'B 2 0.494307 0.711530 0.293410 11.00000 -1.20000 AFIX 0 C7' 1 0.534690 0.788946 0.342256 11.00000 0.02510 0.02257 = 0.01599 0.00280 0.00063 -0.00319 C8' 1 0.488653 0.835301 0.378692 11.00000 0.02372 0.02644 = 0.01743 0.00465 0.00394 -0.00215 C9' 1 0.383923 0.869713 0.384696 11.00000 0.02189 0.02943 = 0.02882 0.00559 -0.00318 -0.00127 AFIX 43 H9' 2 0.326281 0.861189 0.363496 11.00000 -1.20000 AFIX 0 C10' 1 0.368346 0.916031 0.422347 11.00000 0.02918 0.02807 = 0.02703 0.00529 0.00400 0.00201 AFIX 43 H10' 2 0.299429 0.939196 0.426418 11.00000 -1.20000 AFIX 0 C11' 1 0.454134 0.929346 0.454966 11.00000 0.03398 0.02438 = 0.02567 -0.00146 0.00594 0.00053 AFIX 43 H11' 2 0.440490 0.960504 0.480396 11.00000 -1.20000 AFIX 0 C12' 1 0.559201 0.896729 0.449898 11.00000 0.02792 0.02525 = 0.01921 -0.00141 0.00071 -0.00190 AFIX 43 H12' 2 0.616018 0.905342 0.471472 11.00000 -1.20000 AFIX 0 C13' 1 0.575713 0.850405 0.410945 11.00000 0.02321 0.02330 = 0.01601 0.00134 0.00035 -0.00227 C14' 1 0.713134 0.720091 0.276155 11.00000 0.03317 0.02741 = 0.01704 0.00034 0.00304 0.00102 AFIX 23 H14A 2 0.647740 0.688056 0.276725 11.00000 -1.20000 H14B 2 0.774619 0.689930 0.264615 11.00000 -1.20000 AFIX 0 C15' 1 0.690886 0.781388 0.238979 11.00000 0.03270 0.02856 = 0.01627 0.00187 0.00294 -0.00298 AFIX 13 H15' 2 0.762030 0.806603 0.232654 11.00000 -1.20000 AFIX 0 C16' 1 0.603693 0.841690 0.249736 11.00000 0.02958 0.02520 = 0.01830 0.00264 0.00037 -0.00757 AFIX 13 H16' 2 0.598342 0.869581 0.220285 11.00000 -1.20000 AFIX 0 C18' 1 0.787174 0.811937 0.138771 11.00000 0.06005 0.08565 = 0.03711 0.02888 0.01523 0.00522 AFIX 137 H18D 2 0.794356 0.827661 0.106765 11.00000 -1.50000 H18E 2 0.835100 0.769837 0.144301 11.00000 -1.50000 H18F 2 0.808218 0.852201 0.159153 11.00000 -1.50000 AFIX 0 C19' 1 0.667529 0.790120 0.148345 11.00000 0.05045 0.04818 = 0.02092 0.00388 0.00403 0.00071 AFIX 23 H19C 2 0.639093 0.762389 0.121699 11.00000 -1.20000 H19D 2 0.622948 0.835108 0.151455 11.00000 -1.20000 AFIX 0 C20' 1 0.652979 0.742378 0.192840 11.00000 0.04487 0.03215 = 0.01970 -0.00017 0.00116 -0.00078 AFIX 13 H20' 2 0.699677 0.697823 0.188972 11.00000 -1.20000 AFIX 0 C21' 1 0.531817 0.715521 0.198089 11.00000 0.04666 0.03655 = 0.01501 -0.00482 0.00184 -0.00804 AFIX 23 H21A 2 0.507368 0.694661 0.168453 11.00000 -1.20000 H21B 2 0.529760 0.675782 0.221167 11.00000 -1.20000 AFIX 0 C22' 1 0.642799 0.900028 0.284539 11.00000 0.04081 0.02430 = 0.01902 0.00548 -0.00164 -0.00730 C23' 1 0.582847 1.003999 0.329656 11.00000 0.07848 0.02798 = 0.03397 -0.00481 -0.00332 -0.00721 AFIX 137 H23A 2 0.624660 1.042007 0.313664 11.00000 -1.50000 H23B 2 0.626417 0.984693 0.355170 11.00000 -1.50000 H23C 2 0.514673 1.024991 0.341561 11.00000 -1.50000 AFIX 0 C24' 1 0.337923 0.744027 0.214945 11.00000 0.03851 0.04372 = 0.02577 0.00135 -0.00652 -0.01485 AFIX 137 H24A 2 0.338334 0.697568 0.231734 11.00000 -1.50000 H24B 2 0.309534 0.736012 0.183897 11.00000 -1.50000 H24C 2 0.291115 0.779245 0.231020 11.00000 -1.50000 AFIX 0 O1* 5 0.360691 0.453363 0.491990 11.00000 0.03347 0.02448 = 0.03936 0.00051 0.01158 -0.00374 O2* 5 0.235375 0.540673 0.469522 11.00000 0.02632 0.02925 = 0.02588 -0.00236 0.00281 -0.00676 N1* 4 0.455384 0.520768 0.375249 11.00000 0.02683 0.02470 = 0.02214 -0.00523 -0.00036 0.00064 AFIX 43 H1* 2 0.487344 0.480228 0.366203 11.00000 -1.20000 AFIX 0 N4* 4 0.378870 0.709913 0.542198 11.00000 0.02437 0.02242 = 0.01928 -0.00186 0.00278 0.00296 C2* 1 0.479415 0.559192 0.415770 11.00000 0.02185 0.02362 = 0.01557 0.00368 0.00112 0.00089 C3* 1 0.564662 0.525946 0.448381 11.00000 0.01717 0.02185 = 0.01698 -0.00156 0.00397 0.00128 AFIX 13 H3* 2 0.534106 0.478153 0.459161 11.00000 -1.20000 AFIX 0 C5* 1 0.351881 0.659331 0.503061 11.00000 0.02009 0.02175 = 0.01983 -0.00189 0.00376 -0.00323 AFIX 13 H5* 2 0.270789 0.661799 0.498386 11.00000 -1.20000 AFIX 0 C6* 1 0.407381 0.681316 0.455704 11.00000 0.02887 0.01889 = 0.01690 0.00244 0.00275 0.00011 AFIX 23 H6*A 2 0.366743 0.723439 0.442789 11.00000 -1.20000 H6*B 2 0.483019 0.698032 0.462065 11.00000 -1.20000 AFIX 0 C7* 1 0.412537 0.621381 0.419181 11.00000 0.01945 0.02340 = 0.02139 0.00260 0.00332 -0.00087 C8* 1 0.340908 0.620186 0.378449 11.00000 0.02057 0.03049 = 0.01358 -0.00037 0.00130 -0.00181 C9* 1 0.253546 0.666079 0.362375 11.00000 0.02382 0.02991 = 0.02292 0.00507 0.00444 0.00458 AFIX 43 H9* 2 0.231684 0.707855 0.379431 11.00000 -1.20000 AFIX 0 C10* 1 0.200681 0.648116 0.320824 11.00000 0.02676 0.04085 = 0.02792 0.00582 -0.00363 0.00059 AFIX 43 H10* 2 0.141127 0.677216 0.310544 11.00000 -1.20000 AFIX 0 C11* 1 0.235116 0.586974 0.293957 11.00000 0.03737 0.04757 = 0.02391 0.00041 -0.00841 -0.00423 AFIX 43 H11* 2 0.200669 0.577848 0.265319 11.00000 -1.20000 AFIX 0 C12* 1 0.318743 0.540098 0.308960 11.00000 0.03971 0.03584 = 0.02648 -0.00629 -0.00507 -0.00340 AFIX 43 H12* 2 0.339518 0.498299 0.291689 11.00000 -1.20000 AFIX 0 C13* 1 0.371578 0.557923 0.351478 11.00000 0.03010 0.02463 = 0.01910 0.00080 0.00234 0.00185 C14* 1 0.589126 0.572410 0.492385 11.00000 0.02218 0.02743 = 0.01807 -0.00485 -0.00072 0.00224 AFIX 23 H14C 2 0.596229 0.624264 0.482999 11.00000 -1.20000 H14D 2 0.661089 0.556868 0.504655 11.00000 -1.20000 AFIX 0 C15* 1 0.502996 0.568317 0.532646 11.00000 0.02816 0.02437 = 0.01993 0.00066 0.00578 0.00509 AFIX 13 H15* 2 0.509984 0.518837 0.547031 11.00000 -1.20000 AFIX 0 C16* 1 0.378786 0.579867 0.520556 11.00000 0.02353 0.02238 = 0.01599 0.00231 0.00670 -0.00109 AFIX 13 H16* 2 0.340552 0.576553 0.550845 11.00000 -1.20000 AFIX 0 C18* 1 0.539060 0.651699 0.659138 11.00000 0.04593 0.06552 = 0.02321 -0.00783 -0.00512 0.01654 AFIX 137 H18G 2 0.527491 0.703975 0.653431 11.00000 -1.50000 H18H 2 0.617799 0.641542 0.660578 11.00000 -1.50000 H18I 2 0.504807 0.638085 0.688324 11.00000 -1.50000 AFIX 0 C19* 1 0.486814 0.606459 0.619585 11.00000 0.03916 0.04004 = 0.01827 -0.00040 0.00168 0.00636 AFIX 23 H19E 2 0.406598 0.614452 0.619661 11.00000 -1.20000 H19F 2 0.500129 0.553787 0.625266 11.00000 -1.20000 AFIX 0 C20* 1 0.533701 0.627280 0.570894 11.00000 0.02633 0.03458 = 0.01686 -0.00228 -0.00245 0.00387 AFIX 13 H20* 2 0.615385 0.627478 0.573600 11.00000 -1.20000 AFIX 0 C21* 1 0.498568 0.706109 0.555937 11.00000 0.02554 0.03070 = 0.01948 -0.00458 0.00095 -0.00153 AFIX 23 H21C 2 0.511807 0.740437 0.581631 11.00000 -1.20000 H21D 2 0.544437 0.721881 0.529721 11.00000 -1.20000 AFIX 0 C22* 1 0.327514 0.517355 0.491789 11.00000 0.02706 0.02644 = 0.02374 0.00041 0.01047 -0.00700 C23* 1 0.183033 0.486293 0.438931 11.00000 0.05385 0.04374 = 0.03274 -0.00688 -0.00036 -0.02724 AFIX 137 H23D 2 0.230828 0.476847 0.412574 11.00000 -1.50000 H23E 2 0.112600 0.505384 0.428126 11.00000 -1.50000 H23F 2 0.171018 0.440645 0.455840 11.00000 -1.50000 AFIX 0 C24* 1 0.349394 0.787129 0.530421 11.00000 0.04041 0.02281 = 0.02940 -0.00058 0.00803 0.00180 AFIX 137 H24D 2 0.392946 0.803271 0.504052 11.00000 -1.50000 H24E 2 0.364578 0.818883 0.556758 11.00000 -1.50000 H24F 2 0.271353 0.789805 0.522738 11.00000 -1.50000 AFIX 0 CL1 3 0.848632 0.067392 0.342167 11.00000 0.07350 0.06709 = 0.09600 -0.00909 -0.01435 -0.00517 CL2 3 0.959377 0.194872 0.300933 11.00000 0.08998 0.08275 = 0.06370 -0.00333 -0.01175 -0.00531 CL3 3 1.046010 0.127437 0.386448 11.00000 0.08738 0.08314 = 0.09515 0.00391 -0.02632 -0.00324 C1C 1 0.924882 0.145432 0.354086 11.00000 0.05438 0.06876 = 0.07722 -0.00883 -0.00008 0.00747 AFIX 13 H1C 2 0.877702 0.178533 0.372974 11.00000 -1.20000 AFIX 6 O1W 5 0.585287 0.401849 0.339380 11.00000 0.04352 0.05231 = 0.05064 -0.02946 -0.01933 0.01796 H1WA 2 0.614315 0.429688 0.318541 11.00000 -1.50000 H1WB 2 0.565084 0.360831 0.327096 11.00000 -1.50000 AFIX 0 HKLF 4 REM e_l_3_2_a.res in P2(1)2(1)2(1) REM R1 = 0.0709 for 10952 Fo > 4sig(Fo) and 0.0747 for all 11848 data REM 695 parameters refined using 0 restraints END WGHT 0.1606 2.5197 REM Highest difference peak 0.557, deepest hole -1.166, 1-sigma level 0.096 Q1 1 0.6766 0.3779 0.5002 11.00000 0.05 0.56 Q2 1 0.9595 0.1465 0.4431 11.00000 0.05 0.53 Q3 1 0.9895 0.2132 0.2593 11.00000 0.05 0.43 Q4 1 0.8567 0.3183 0.4963 11.00000 0.05 0.43 Q5 1 0.7637 0.6983 0.3399 11.00000 0.05 0.37 Q6 1 0.8146 0.7055 0.2637 11.00000 0.05 0.33 Q7 1 0.9919 0.1184 0.3365 11.00000 0.05 0.33 Q8 1 0.6057 0.5859 0.4971 11.00000 0.05 0.32 Q9 1 0.7999 0.6600 0.3469 11.00000 0.05 0.31 Q10 1 0.8723 0.5431 0.3954 11.00000 0.05 0.30 Q11 1 0.2141 0.6849 0.2214 11.00000 0.05 0.30 Q12 1 0.4949 0.7391 0.2195 11.00000 0.05 0.29 Q13 1 0.8321 0.4181 0.2811 11.00000 0.05 0.29 Q14 1 0.6824 0.7649 0.1605 11.00000 0.05 0.28 Q15 1 0.6487 0.5032 0.4162 11.00000 0.05 0.28 Q16 1 0.6582 0.1947 0.4401 11.00000 0.05 0.28 Q17 1 0.6129 0.6812 0.3965 11.00000 0.05 0.28 Q18 1 0.6338 0.8813 0.1593 11.00000 0.05 0.27 Q19 1 0.8396 0.4755 0.4020 11.00000 0.05 0.27 Q20 1 0.3454 0.5836 0.3626 11.00000 0.05 0.27 ; 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27.71 0 6 7 708.29 24.34 0 6 7 753.14 23.41 0 6 -7 723.01 26.54 0 6 -7 677.32 20.98 0 6 -8 1856.26 34.86 0 6 8 1858.34 41.60 0 6 -8 2024.20 45.10 0 6 8 1980.78 39.04 0 6 9 154.05 10.96 0 6 9 138.92 12.01 0 6 -9 167.24 13.06 0 6 -9 142.59 9.32 0 -6 -9 152.92 9.43 0 -6 -10 667.74 20.16 0 6 10 684.61 28.36 0 6 10 687.92 24.29 0 6 -10 675.84 20.42 0 6 -10 734.48 27.93 0 6 -11 757.31 28.59 0 -6 -11 757.44 21.84 0 6 11 696.39 30.17 0 6 11 707.03 26.07 0 6 -11 716.92 20.84 0 -6 -12 1145.71 27.76 0 6 -12 1186.88 36.74 0 6 12 1205.74 34.95 0 6 -13 36.53 6.91 0 -6 -13 28.68 4.69 0 6 -14 400.01 22.19 0 6 -15 17.18 5.03 0 6 -16 1382.54 42.88 0 6 -17 87.69 10.82 0 6 -18 3.40 2.44 0 -6 -19 99.38 6.17 0 6 -19 92.80 11.35 0 6 19 100.63 8.90 0 -6 -20 3.87 1.80 0 6 20 1.44 2.76 0 6 -20 1.20 2.11 0 -6 -21 107.24 6.85 0 6 21 114.88 10.00 0 6 -21 94.35 11.77 0 6 22 1.21 3.14 0 6 -22 13.79 5.28 0 -6 -22 8.35 2.34 0 -6 -23 10.54 3.05 0 6 23 -1.69 3.73 0 -6 -24 74.72 6.11 0 6 24 56.44 7.43 0 -6 -25 0.86 1.61 0 6 25 -0.48 3.19 0 6 26 6.63 4.04 0 -6 -26 14.29 3.23 0 6 27 48.29 6.78 0 -6 -27 53.37 5.35 0 -6 -28 46.19 4.91 0 6 28 32.44 5.74 0 6 29 20.38 4.82 0 -6 -29 28.88 3.94 0 6 -30 2.03 1.10 0 -6 -30 2.45 1.80 0 6 -31 -0.10 0.85 0 -6 -31 -0.44 1.78 0 6 31 -3.53 3.03 0 6 -32 7.60 1.38 0 6 32 12.72 3.10 0 -6 -32 10.93 2.44 0 -6 -33 5.62 1.77 0 6 -33 2.64 0.82 0 6 33 3.49 2.20 0 6 -34 1.30 0.74 0 7 0 0.49 1.30 0 7 0 0.08 2.09 0 7 -1 1382.63 21.76 0 7 1 1403.40 23.76 0 7 2 7.57 2.07 0 7 -2 11.98 3.63 0 7 -2 8.47 1.95 0 7 -3 466.10 14.22 0 7 3 488.74 19.30 0 7 3 463.09 15.36 0 7 -3 513.15 19.62 0 7 4 213.69 11.12 0 7 -4 219.29 10.64 0 7 4 236.96 13.51 0 7 -4 221.47 12.85 0 7 -5 98.19 8.83 0 7 5 89.26 8.82 0 7 5 80.78 7.50 0 7 6 947.62 28.12 0 7 -6 884.40 30.77 0 7 6 849.42 25.25 0 7 -6 885.50 26.11 0 7 7 813.86 26.29 0 7 7 874.06 27.53 0 7 -7 852.53 25.44 0 7 -7 902.49 31.56 0 7 -8 1406.13 32.71 0 7 8 1478.95 36.36 0 7 8 1410.67 36.98 0 7 -8 1479.96 40.91 0 7 -9 5.86 4.53 0 7 9 6.63 3.44 0 7 9 -0.30 2.32 0 7 -9 3.00 3.31 0 7 -10 83.31 9.96 0 7 10 84.95 10.36 0 7 -10 85.24 7.93 0 7 10 79.67 9.12 0 7 -11 429.65 22.76 0 7 -11 416.70 17.51 0 7 11 383.51 22.99 0 7 11 405.42 21.03 0 7 -12 140.75 13.06 0 7 12 118.57 11.89 0 7 -13 237.07 17.46 0 7 -14 1096.71 38.51 0 7 -15 485.00 26.22 0 7 -16 10.15 4.28 0 7 -17 4.99 2.69 0 7 18 300.91 14.38 0 -7 -18 274.37 10.38 0 7 -19 148.34 14.74 0 -7 -19 163.77 8.27 0 7 19 150.36 10.73 0 7 20 61.87 7.38 0 7 -20 48.01 8.52 0 -7 -20 66.42 5.60 0 7 21 368.26 17.14 0 -7 -21 362.79 12.96 0 7 -21 326.29 22.32 0 -7 -22 57.12 5.33 0 7 22 28.51 5.46 0 7 23 19.54 5.11 0 -7 -23 14.86 3.19 0 7 24 92.29 9.07 0 -7 -24 115.73 7.74 0 7 25 2.06 3.46 0 -7 -25 6.07 2.23 0 -7 -26 294.95 12.44 0 7 26 297.65 15.71 0 -7 -27 14.96 3.12 0 7 27 19.93 4.82 0 7 28 18.32 4.72 0 -7 -28 25.61 3.71 0 -7 -29 0.92 2.03 0 7 29 3.96 2.88 0 7 30 41.64 5.65 0 7 -30 43.30 3.06 0 -7 -30 49.38 4.80 0 7 31 1.29 2.40 0 7 -31 2.41 1.11 0 -7 -31 2.99 1.91 0 7 32 4.46 2.50 0 7 -32 2.96 0.98 0 -7 -32 6.63 2.04 0 7 33 18.60 2.99 0 8 0 1072.38 30.62 0 8 1 3502.04 56.35 0 8 -1 3413.28 56.89 0 8 2 7.27 1.91 0 8 -2 14.96 4.39 0 8 2 13.18 4.26 0 8 -2 9.98 1.83 0 8 -3 1024.92 29.69 0 8 3 1005.09 30.44 0 8 -3 974.60 20.72 0 8 -4 183.09 9.62 0 8 -4 191.70 12.77 0 8 4 172.71 10.30 0 8 4 190.18 13.14 0 8 5 4.34 2.30 0 8 5 6.55 3.28 0 8 -5 11.18 3.84 0 8 -5 7.35 2.64 0 8 6 75.70 8.91 0 8 -6 76.06 8.37 0 8 -6 70.50 7.30 0 8 -6 66.83 8.98 0 8 6 61.66 7.14 0 8 -7 625.32 23.38 0 8 -7 646.12 28.15 0 8 7 604.33 23.27 0 8 7 633.25 25.24 0 8 -8 2.39 1.86 0 8 8 5.57 3.29 0 8 -8 6.83 3.49 0 8 8 3.65 2.78 0 8 -9 198.78 15.93 0 8 9 178.38 14.30 0 8 9 197.33 14.60 0 8 -9 186.28 12.90 0 8 -10 3.40 2.68 0 8 10 0.44 3.17 0 8 10 4.54 3.10 0 8 -10 1.49 1.76 0 8 11 92.59 11.33 0 8 -11 97.61 9.45 0 8 -11 86.63 10.79 0 8 12 6.20 3.85 0 8 -12 10.49 4.89 0 8 -13 535.44 27.40 0 8 -14 117.53 13.29 0 8 -15 82.25 11.15 0 8 -16 603.09 30.40 0 8 17 107.30 8.56 0 -8 -17 121.29 7.15 0 8 18 477.42 18.14 0 -8 -18 548.07 15.43 0 8 -18 546.21 28.82 0 8 -19 7.37 3.50 0 -8 -19 4.49 1.87 0 8 19 3.72 3.05 0 8 -20 526.97 28.86 0 8 20 477.94 18.86 0 -8 -20 530.24 15.93 0 -8 -21 12.06 3.00 0 8 21 16.16 4.46 0 -8 -22 -0.35 1.83 0 8 22 -0.60 3.24 0 8 23 19.19 4.77 0 -8 -23 7.19 2.69 0 -8 -24 216.04 10.74 0 8 24 201.48 12.96 0 8 25 57.89 7.12 0 -8 -25 79.64 6.58 0 8 26 4.29 2.98 0 -8 -26 5.26 2.26 0 8 27 3.13 2.90 0 -8 -27 3.04 2.56 0 -8 -28 34.21 4.48 0 8 28 30.81 5.14 0 -8 -29 185.45 9.12 0 8 29 152.60 9.89 0 8 30 146.71 9.16 0 8 -30 159.83 5.53 0 -8 -30 168.97 8.29 0 8 31 12.40 3.32 0 -8 -31 10.34 2.51 0 8 -31 8.58 1.38 0 8 -32 11.95 1.38 0 8 32 11.75 2.74 0 9 0 0.22 2.37 0 9 1 21.73 5.36 0 9 -1 20.36 4.99 0 9 2 129.79 11.78 0 9 -2 137.39 11.96 0 9 -3 2553.12 51.24 0 9 3 2589.48 52.76 0 9 4 8.68 4.03 0 9 -4 14.26 4.55 0 9 -5 450.10 21.41 0 9 -5 400.30 23.31 0 9 5 441.92 22.15 0 9 -6 58.50 7.90 0 9 6 64.35 9.17 0 9 -6 54.99 8.87 0 9 -7 142.25 12.23 0 9 7 141.52 12.93 0 9 -7 146.17 14.10 0 9 -8 308.63 17.98 0 9 -8 276.80 19.58 0 9 8 294.25 18.90 0 9 -9 41.88 6.74 0 9 9 56.29 8.70 0 9 -9 47.99 8.24 0 9 -10 7.16 3.80 0 9 10 7.42 3.45 0 9 -10 6.41 3.14 0 9 -11 432.75 25.08 0 9 11 428.94 24.96 0 9 -11 407.66 20.84 0 9 -12 44.69 8.17 0 9 12 33.29 7.62 0 9 -13 111.58 13.03 0 9 -14 129.75 14.21 0 9 -15 12.72 4.48 0 -9 -16 5.18 2.24 0 9 16 10.01 3.45 0 9 -16 5.24 3.20 0 9 -17 33.39 7.58 0 -9 -17 31.96 4.25 0 9 17 43.18 5.88 0 9 18 60.63 6.86 0 9 -18 67.24 10.64 0 -9 -18 67.13 5.83 0 9 19 156.17 10.79 0 9 -19 158.16 15.86 0 -9 -19 163.61 9.18 0 -9 -20 14.43 2.89 0 9 20 15.71 3.93 0 -9 -21 152.08 9.10 0 9 21 160.44 11.23 0 9 22 418.12 17.83 0 -9 -22 426.11 15.30 0 -9 -23 95.91 7.45 0 9 23 68.97 7.62 0 -9 -24 157.83 9.46 0 9 24 138.07 10.41 0 -9 -25 57.35 5.83 0 9 25 43.49 6.02 0 -9 -26 47.83 5.31 0 9 26 30.68 5.17 0 -9 -27 5.43 2.40 0 9 27 2.39 2.68 0 9 28 32.95 5.57 0 -9 -28 17.12 3.22 0 9 29 40.19 5.13 0 -9 -29 45.38 4.57 0 9 -30 26.32 2.19 0 9 30 11.27 2.95 0 9 -31 62.83 2.94 0 9 31 53.45 4.85 0 9 -32 3.16 0.73 0 10 0 20.85 5.40 0 10 -1 226.26 16.15 0 10 1 209.00 15.62 0 10 2 10.01 4.10 0 10 -2 8.26 4.47 0 10 3 44.25 7.73 0 10 -3 44.17 7.81 0 10 -4 60.53 9.28 0 10 -4 75.77 9.53 0 10 4 78.39 10.05 0 10 -5 251.01 17.26 0 10 -5 201.42 17.63 0 10 5 250.54 17.76 0 10 -6 672.38 28.41 0 10 6 679.08 29.76 0 10 -6 612.03 29.85 0 10 -7 282.33 18.78 0 10 7 272.00 19.29 0 10 -7 248.15 19.55 0 10 -8 195.71 17.11 0 10 8 197.43 16.56 0 10 -8 206.56 15.87 0 10 -9 17.14 5.63 0 10 -9 16.58 4.76 0 10 9 13.85 4.83 0 10 10 243.44 19.74 0 10 -10 222.43 16.88 0 10 -10 224.56 18.75 0 10 -11 1399.06 46.91 0 10 -11 1363.54 41.36 0 10 11 1441.35 48.96 0 10 -12 259.58 20.36 0 10 12 253.21 21.35 0 10 -13 204.42 18.23 0 10 -14 0.23 2.25 0 -10 -15 395.17 13.96 0 10 -15 427.66 27.15 0 -10 -16 5.97 2.86 0 10 -16 0.34 2.79 0 10 -17 8.00 3.84 0 10 17 6.77 2.71 0 -10 -17 10.86 3.13 0 -10 -18 32.13 4.64 0 10 18 28.05 4.95 0 10 -18 26.08 6.62 0 10 19 287.49 14.31 0 -10 -19 300.01 12.68 0 10 20 -0.86 2.72 0 -10 -20 5.75 2.74 0 -10 -21 22.07 3.82 0 10 21 15.38 4.20 0 10 22 70.42 7.41 0 -10 -22 95.37 7.48 0 10 23 48.59 6.26 0 -10 -23 51.44 5.65 0 10 24 -1.74 2.95 0 -10 -24 8.07 3.06 0 10 25 6.58 2.89 0 -10 -25 6.26 2.70 0 -10 -26 34.59 4.56 0 10 26 23.34 4.37 0 -10 -27 12.72 3.08 0 10 27 6.79 3.09 0 -10 -28 36.66 4.24 0 10 28 23.12 3.85 0 10 29 0.54 1.97 0 10 30 0.33 1.92 0 10 -30 0.33 0.73 0 10 -31 28.32 1.84 0 11 0 -0.18 2.76 0 11 -1 30.83 6.74 0 11 1 32.64 6.97 0 11 -2 9.34 4.62 0 11 2 10.18 4.28 0 11 3 81.48 10.95 0 11 -3 81.34 10.87 0 11 -3 72.36 10.97 0 11 -4 53.81 9.48 0 11 -4 46.43 8.76 0 11 4 48.59 8.79 0 11 -5 198.51 16.36 0 11 5 183.31 16.40 0 11 -5 164.49 16.11 0 11 -6 264.79 19.44 0 11 -6 232.96 19.24 0 11 6 252.83 19.57 0 11 -7 35.27 7.85 0 11 7 50.29 9.32 0 11 -7 47.71 8.55 0 11 8 5.51 4.29 0 11 -8 8.30 4.39 0 11 -8 5.70 3.82 0 11 9 5.52 4.88 0 11 -9 6.61 4.11 0 11 -9 13.52 5.24 0 11 10 59.42 11.01 0 11 -10 61.75 9.93 0 11 -10 54.89 10.00 0 11 11 345.08 25.63 0 11 -11 343.37 22.29 0 11 -11 361.24 24.70 0 11 12 84.56 13.14 0 11 -12 88.36 12.18 0 11 -13 13.89 5.57 0 -11 -14 98.96 7.36 0 11 -14 106.92 14.07 0 -11 -15 144.78 8.87 0 11 -15 159.49 16.89 0 11 -16 28.55 7.14 0 -11 -16 24.63 4.05 0 -11 -17 188.47 10.32 0 -11 -18 112.67 8.06 0 11 -18 105.27 6.30 0 -11 -19 2.93 2.47 0 11 19 4.98 3.10 0 11 20 2.73 2.82 0 -11 -20 8.29 2.95 0 11 21 188.54 11.45 0 -11 -21 191.87 10.63 0 11 22 53.09 6.33 0 -11 -22 54.57 5.83 0 11 23 12.72 3.42 0 -11 -23 21.90 3.95 0 -11 -24 12.27 3.28 0 11 24 4.07 2.77 0 -11 -25 7.46 2.47 0 11 25 4.82 2.57 0 11 26 7.81 3.07 0 11 27 35.66 4.50 0 11 28 17.15 3.27 0 11 -30 7.04 1.06 0 12 0 336.70 22.86 0 12 -1 14.63 5.36 0 12 1 21.50 6.33 0 12 -2 361.65 23.78 0 12 -2 385.32 24.58 0 12 2 380.03 24.55 0 12 -3 59.71 9.97 0 12 -3 47.82 8.95 0 12 3 50.16 8.79 0 12 4 15.29 5.45 0 12 -4 11.12 4.25 0 12 -4 17.09 5.78 0 12 -5 634.37 32.36 0 12 5 688.50 33.79 0 12 -5 704.37 33.19 0 12 -6 53.25 9.71 0 12 -6 53.49 9.54 0 12 6 53.47 9.93 0 12 -7 80.48 11.54 0 12 7 73.46 11.76 0 12 -7 75.26 11.42 0 12 8 25.33 7.59 0 12 -8 18.90 5.94 0 12 -8 22.61 6.68 0 12 8 20.22 3.41 0 12 -9 13.75 5.27 0 12 9 6.81 2.27 0 12 9 14.19 6.62 0 -12 9 13.11 3.30 0 12 -9 13.45 5.31 0 12 -10 -0.80 3.09 0 12 -10 2.35 3.42 0 12 10 -0.08 2.31 0 12 10 2.82 3.90 0 12 11 178.90 19.95 0 12 11 183.22 9.47 0 12 -11 176.15 17.70 0 12 -12 126.35 15.17 0 12 -13 45.41 9.21 0 12 -14 31.90 7.52 0 12 -17 228.18 9.32 0 12 -18 3.48 1.63 0 -12 -18 0.17 1.87 0 -12 -19 -0.16 2.33 0 12 -19 0.84 1.39 0 -12 -20 0.96 1.93 0 12 22 16.16 3.73 0 12 23 81.63 6.91 0 12 24 52.58 5.56 0 12 25 12.05 3.20 0 12 26 219.49 10.06 0 12 -29 11.77 1.32 0 13 0 0.78 1.66 0 13 0 0.23 2.94 0 13 1 0.01 3.13 0 13 -1 -0.23 2.87 0 13 -1 2.96 2.19 0 13 1 3.43 2.06 0 13 2 109.08 6.86 0 13 -2 112.64 6.73 0 13 -2 121.25 14.56 0 13 2 101.92 13.65 0 13 -3 3.88 2.14 0 13 -3 -1.17 3.49 0 13 3 5.20 2.25 0 13 3 4.04 3.55 0 13 -4 245.71 10.06 0 13 4 271.33 22.41 0 13 4 238.99 10.13 0 13 -4 259.72 21.68 0 13 -5 62.87 10.75 0 -13 5 67.73 6.53 0 13 -5 60.57 10.27 0 13 -5 61.80 5.31 0 13 5 60.58 5.51 0 13 5 57.75 10.80 0 13 6 0.47 1.79 0 13 6 0.33 3.26 0 13 -6 2.79 3.36 0 13 -6 0.63 2.90 0 13 -6 2.63 1.94 0 -13 6 2.13 2.02 0 13 -7 22.01 3.28 0 13 7 27.24 7.83 0 -13 7 24.23 4.14 0 13 7 19.94 3.35 0 13 -7 26.20 7.25 0 13 -7 22.17 7.15 0 -13 8 375.88 14.83 0 13 -8 400.70 27.44 0 13 -8 365.13 12.27 0 13 -8 393.54 26.64 0 13 8 364.81 13.09 0 13 8 390.57 29.02 0 13 9 224.76 10.68 0 13 9 221.40 22.53 0 13 -9 233.53 9.95 0 13 -9 228.40 21.02 0 13 -9 214.19 19.71 0 13 10 36.56 9.76 0 13 10 25.81 3.70 0 13 -10 27.63 7.45 0 13 -10 44.87 9.37 0 13 -11 4.60 3.56 0 13 11 -1.29 4.66 0 13 11 -1.40 2.99 0 13 12 52.73 5.67 0 13 -12 38.94 8.64 0 13 -16 3.13 1.98 0 13 -17 165.58 8.15 0 13 -18 50.60 4.40 0 13 -19 1.74 1.48 0 13 -20 94.38 5.66 0 14 0 212.61 10.02 0 14 0 202.62 20.43 0 14 -1 131.33 16.75 0 14 -1 111.38 7.19 0 14 1 117.84 7.32 0 14 -2 11.26 2.91 0 14 2 13.63 3.38 0 14 -2 10.72 5.89 0 14 2 11.37 5.94 0 14 3 10.99 3.03 0 14 -3 10.63 2.91 0 14 3 13.67 5.85 0 14 -3 11.46 5.30 0 14 4 0.82 4.04 0 14 -4 4.70 4.09 0 14 4 1.45 1.81 0 -14 4 1.15 2.53 0 14 -4 4.22 2.30 0 14 5 57.38 5.54 0 14 5 45.06 10.19 0 -14 5 55.86 6.15 0 14 -5 56.21 5.19 0 14 -5 58.43 11.16 0 14 6 135.42 8.13 0 14 6 135.61 17.48 0 14 -6 136.95 8.04 0 14 -6 147.11 17.48 0 -14 6 135.02 9.06 0 -14 7 30.79 4.77 0 14 7 25.81 8.50 0 14 -7 19.26 7.21 0 14 -7 29.34 3.90 0 14 7 24.88 4.13 0 14 -8 -0.35 2.13 0 14 8 -4.35 5.30 0 14 -8 2.12 4.09 0 14 8 -1.03 2.68 0 14 -9 2.31 4.13 0 14 9 -0.33 2.84 0 14 9 2.15 3.36 0 14 -9 0.60 1.92 0 14 10 191.62 10.29 0 14 -10 212.34 9.85 0 14 11 184.52 10.50 0 14 12 285.59 13.03 0 14 -15 73.46 5.60 0 14 -16 67.45 5.31 0 14 -17 3.63 1.91 0 14 -18 8.79 1.95 0 14 -19 23.15 3.01 0 14 -20 10.07 2.18 0 15 0 3.64 3.82 0 15 0 1.27 2.21 0 15 1 440.00 31.82 0 15 -1 447.63 31.66 0 15 1 436.32 14.52 0 15 -1 436.75 14.70 0 15 2 100.90 15.35 0 15 -2 97.88 6.91 0 15 -2 111.73 15.99 0 15 2 98.40 7.06 0 15 3 122.48 8.15 0 15 3 111.30 16.46 0 15 -3 121.40 7.87 0 15 -3 122.39 16.84 0 15 4 26.51 4.26 0 15 -4 35.53 4.62 0 15 -5 63.62 5.60 0 15 5 65.10 5.94 0 -15 5 69.83 6.34 0 -15 6 13.76 3.40 0 15 -6 9.23 2.79 0 15 6 7.67 2.27 0 15 -7 24.20 3.71 0 15 7 23.85 3.98 0 15 -8 206.75 10.13 0 15 8 185.82 10.32 0 15 -9 2.34 1.93 0 15 9 -2.84 3.04 0 15 10 4.64 2.28 0 15 -10 4.45 2.03 0 15 11 0.93 2.18 0 15 12 109.84 8.44 0 15 13 20.39 4.02 0 15 -13 20.58 3.29 0 15 -14 68.45 5.55 0 15 -15 15.02 2.98 0 15 -16 59.93 4.96 0 15 -17 -0.03 1.33 0 15 -18 29.38 3.32 0 15 -19 22.55 2.84 0 15 -20 1.32 1.18 0 16 0 37.55 4.88 0 16 1 19.98 3.73 0 16 -1 18.20 3.55 0 16 -2 57.95 5.94 0 16 2 55.87 5.77 0 16 2 65.97 4.98 0 16 3 18.42 3.36 0 16 -3 18.50 3.39 0 16 -4 150.24 8.90 0 16 4 149.02 9.09 0 16 -5 91.49 6.93 0 16 5 84.39 6.84 0 16 6 17.54 3.24 0 16 -6 15.82 3.39 0 16 -7 60.99 5.90 0 16 7 48.88 5.68 0 16 -8 -1.83 2.11 0 16 8 -2.58 3.11 0 16 -9 -0.98 2.30 0 16 9 -3.36 3.10 0 16 -10 10.13 2.45 0 16 10 15.16 3.58 0 16 -11 241.21 9.97 0 16 11 194.19 10.91 0 16 12 -0.10 2.27 0 16 -12 1.10 1.93 0 16 13 47.15 5.59 0 16 -13 47.20 4.66 0 16 -14 58.27 4.98 0 16 -15 12.62 2.66 0 16 -16 39.95 3.96 0 16 -17 35.82 3.61 0 16 -18 7.44 1.80 0 16 -19 24.56 2.88 0 16 -20 0.34 1.10 0 17 0 -4.94 3.29 0 17 0 2.22 1.75 0 17 -1 35.84 4.74 0 17 -1 40.97 4.13 0 17 1 37.11 4.75 0 17 1 41.35 4.03 0 17 2 8.98 3.28 0 17 -2 12.63 3.31 0 17 2 12.30 2.42 0 17 -2 12.04 2.93 0 17 3 118.93 8.35 0 17 -3 116.03 8.26 0 17 4 72.61 6.55 0 17 -4 78.75 6.84 0 17 -5 131.13 7.29 0 17 -5 114.35 8.13 0 17 5 107.89 8.13 0 17 -6 4.51 2.31 0 17 -6 -1.72 2.34 0 17 6 -6.49 3.73 0 17 -7 28.91 3.81 0 17 7 19.67 3.81 0 17 -7 18.51 3.42 0 17 -8 -2.58 2.77 0 17 8 0.80 2.37 0 17 -8 1.75 1.69 0 17 9 18.62 4.16 0 17 -9 19.00 3.12 0 17 -9 9.96 2.66 0 17 -10 -2.28 2.37 0 17 10 -0.60 2.36 0 17 -10 2.90 2.13 0 17 11 63.98 6.32 0 17 -11 78.45 5.74 0 17 -12 7.20 2.22 0 17 12 7.14 2.72 0 17 -13 77.11 5.49 0 17 13 73.75 6.60 0 17 -14 57.79 4.72 0 17 -15 1.24 1.44 0 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39.11 5.91 -2 7 -4 43.62 5.79 -2 7 -5 295.77 16.53 2 7 5 275.35 15.18 -2 7 -5 262.25 16.37 -2 7 -5 303.05 14.88 -2 7 -6 1678.87 37.55 -2 7 -6 1590.38 39.91 2 7 6 1607.96 36.62 2 7 7 366.08 17.57 -2 7 -7 349.66 19.17 -2 7 -7 396.25 18.68 2 7 8 79.78 8.38 -2 7 -8 88.71 9.73 -2 7 -8 83.58 8.72 2 7 9 155.97 11.41 -2 7 -9 179.84 13.10 -2 7 -9 156.02 12.73 2 7 10 117.38 9.90 -2 7 -10 114.49 10.93 -2 7 -10 115.61 10.62 -2 7 -11 98.40 10.04 2 7 11 93.38 8.79 -2 7 -12 62.40 8.07 -2 7 -13 387.50 20.54 -2 7 -14 134.04 12.34 -2 7 -15 24.90 5.74 -2 7 -16 33.10 6.54 2 7 17 56.55 6.21 -2 7 -17 82.77 10.19 2 7 18 36.81 5.35 -2 7 -18 40.48 7.34 2 7 19 68.51 7.45 -2 7 -19 45.31 8.27 2 7 20 104.46 9.39 -2 7 -20 110.65 12.71 2 7 21 201.28 12.76 2 7 22 84.06 8.65 2 7 23 86.73 8.88 2 7 24 112.41 9.76 2 7 25 86.45 8.83 2 7 26 5.15 3.44 2 7 27 251.62 14.00 2 7 28 73.22 7.62 -2 7 -28 97.16 5.04 2 7 29 11.61 3.81 -2 7 -29 15.69 2.14 2 7 30 2.19 2.67 -2 7 -30 6.28 1.46 2 7 31 25.17 4.13 -2 7 -31 23.74 2.19 2 7 32 72.59 5.70 -2 7 -32 69.39 3.29 2 7 33 114.18 6.26 -2 7 -33 124.56 3.82 -2 -8 -32 4.32 1.73 -2 -8 -31 79.56 5.63 2 8 -31 75.90 3.07 -2 -8 -30 5.77 2.25 -2 8 29 12.53 3.39 -2 -8 -29 20.51 3.63 -2 8 28 28.31 4.77 -2 -8 -28 45.71 5.30 -2 -8 -27 24.90 4.18 -2 8 27 14.85 4.07 -2 -8 -26 2.86 2.38 -2 8 26 2.76 2.99 -2 -8 -25 92.36 7.39 -2 8 25 72.75 8.01 -2 8 24 235.04 14.02 -2 -8 -24 244.61 12.05 -2 -8 -23 95.29 7.54 -2 8 23 92.35 9.10 -2 -8 -22 139.17 9.06 -2 8 22 118.49 10.05 -2 8 21 43.60 6.57 -2 -8 -21 39.54 5.17 -2 -8 -20 39.69 4.98 -2 8 20 41.39 6.21 -2 8 19 184.88 11.99 -2 -8 -19 199.75 10.25 2 8 -19 201.51 18.84 2 8 -18 14.03 5.15 -2 8 18 9.44 3.47 -2 -8 -18 11.76 2.79 -2 -8 -17 328.86 12.61 -2 8 17 312.65 15.17 2 8 -17 320.95 23.39 -2 8 16 34.25 5.36 -2 -8 -16 36.68 4.34 2 8 -16 39.95 8.56 -2 8 16 33.39 9.73 -2 8 15 45.10 10.17 2 8 -15 55.00 10.03 -2 8 14 43.15 9.89 2 8 -14 47.89 9.20 -2 8 13 107.72 14.90 2 8 -13 105.28 13.05 -2 8 13 96.14 13.70 -2 8 12 19.72 6.48 2 8 -12 19.65 6.07 -2 8 12 17.68 6.40 2 8 -12 26.75 5.77 -2 8 11 317.92 22.69 2 8 -11 287.44 21.27 -2 8 11 307.76 23.79 2 8 -11 313.42 18.05 -2 8 10 9.31 5.58 2 8 -10 5.98 3.72 -2 8 10 12.36 5.15 2 8 -10 12.11 4.38 2 8 -9 678.99 26.21 -2 8 9 672.56 33.59 -2 8 9 684.65 30.70 -2 8 8 25.30 6.18 2 8 -8 26.63 5.79 -2 8 8 21.52 6.74 -2 8 7 14.34 5.71 2 8 -7 9.44 3.78 -2 8 7 8.06 3.67 -2 8 6 232.44 15.87 2 8 -6 247.43 15.64 -2 8 6 233.57 18.67 -2 8 5 205.14 17.27 -2 8 5 202.35 14.40 2 8 -5 207.72 14.27 2 8 -4 1566.10 39.00 -2 8 4 1527.34 37.71 -2 8 4 1605.30 46.65 2 8 -3 261.44 15.99 -2 8 3 262.63 18.98 -2 8 3 236.18 14.07 -2 8 2 51.29 6.61 -2 8 2 54.57 9.11 2 8 -2 52.90 7.38 -2 8 1 1852.49 48.44 2 8 -1 1906.71 42.72 -2 8 1 1914.97 38.77 -2 8 0 20.70 3.86 2 8 0 25.49 5.86 -2 8 0 26.67 7.02 -2 8 0 24.06 4.50 -2 8 -1 1719.40 33.04 2 8 1 1850.42 41.69 -2 8 -1 1795.61 46.79 -2 8 -2 43.64 5.60 2 8 2 46.22 7.07 -2 8 -2 45.12 6.27 -2 8 -2 43.33 7.80 2 8 3 288.14 16.47 -2 8 -3 290.70 15.51 -2 8 -3 276.48 18.52 -2 8 -3 277.56 14.40 2 8 4 1513.70 37.93 -2 8 -4 1558.63 37.34 -2 8 -4 1496.13 34.40 2 8 5 212.69 14.18 -2 8 -5 204.09 13.95 -2 8 -5 179.68 14.89 -2 8 -5 204.44 13.40 -2 8 -6 251.79 15.93 -2 8 -6 202.88 16.00 2 8 6 248.18 15.30 -2 8 -6 254.64 15.07 -2 8 -7 7.44 3.48 -2 8 -7 6.42 3.51 -2 8 -7 6.09 2.65 2 8 7 7.32 3.50 2 8 8 36.73 6.35 -2 8 -8 35.82 6.75 -2 8 -8 33.88 6.97 -2 8 -8 40.70 6.59 2 8 9 672.94 25.34 -2 8 -9 661.16 28.37 -2 8 -9 723.20 27.73 -2 8 -10 10.81 3.61 -2 8 -10 13.51 4.50 2 8 10 11.93 4.05 -2 8 -11 373.41 20.37 2 8 11 349.04 18.49 -2 8 -12 24.84 5.42 -2 8 -13 126.35 12.10 -2 8 -14 42.23 7.28 -2 8 -15 58.60 8.83 -2 8 -16 42.23 7.64 2 8 16 30.89 5.06 2 8 17 301.19 14.11 -2 8 -17 343.66 21.55 -2 8 -18 15.70 5.07 2 8 18 5.18 3.00 -2 8 -19 217.44 17.67 2 8 19 176.42 11.47 2 8 20 40.00 5.93 2 8 21 43.27 6.45 2 8 22 121.76 9.95 2 8 23 92.89 8.87 2 8 24 235.28 13.80 2 8 25 63.99 7.51 2 8 26 3.99 3.36 2 8 27 13.87 3.81 -2 8 -28 40.61 3.24 2 8 28 30.16 5.00 -2 8 -29 17.76 2.13 2 8 29 12.98 3.49 2 8 30 5.10 2.77 -2 8 -30 2.36 1.15 2 8 31 80.15 6.27 -2 8 -31 85.21 3.74 -2 8 -32 4.18 0.98 2 8 32 4.78 2.16 -2 -9 -31 63.33 4.80 2 9 -31 63.64 2.60 -2 -9 -30 2.83 1.88 -2 -9 -29 2.85 2.05 -2 9 28 27.71 4.54 -2 -9 -28 32.97 4.50 -2 -9 -27 78.64 6.83 -2 9 27 63.42 6.71 -2 -9 -26 67.44 6.58 -2 9 26 55.70 6.48 -2 9 25 29.65 5.34 -2 -9 -25 43.31 5.51 -2 -9 -24 16.91 3.92 -2 9 24 16.12 4.66 -2 9 23 6.01 3.55 -2 -9 -23 8.81 3.16 -2 -9 -22 54.62 6.01 -2 9 22 46.79 6.52 -2 -9 -21 28.25 4.70 -2 9 21 35.35 5.81 -2 9 20 147.80 10.73 -2 -9 -20 176.86 10.21 -2 -9 -19 256.71 12.27 -2 9 19 246.75 13.79 -2 -9 -18 562.25 17.81 -2 9 18 549.46 20.11 2 9 -18 582.14 33.13 -2 9 17 230.40 12.93 -2 -9 -17 213.23 10.92 2 9 -17 205.45 19.42 2 9 -16 154.28 16.38 -2 9 16 146.88 18.93 -2 9 16 137.79 9.82 -2 -9 -16 158.64 9.20 2 9 -15 263.78 21.50 -2 -9 -15 272.73 11.89 -2 9 15 276.92 13.56 -2 9 15 260.25 24.39 2 9 -14 56.37 10.06 -2 -9 -14 50.71 5.18 -2 9 14 47.41 10.39 -2 9 13 10.57 5.98 2 9 -13 15.87 5.64 -2 9 13 8.12 4.97 2 9 -12 242.57 16.72 2 9 -12 230.18 19.79 -2 9 12 240.27 22.62 -2 9 12 237.51 21.35 2 9 -11 295.47 18.54 2 9 -11 255.80 20.88 -2 9 11 280.18 21.95 -2 9 11 281.42 23.67 -2 9 10 814.43 36.33 2 9 -10 754.20 35.59 2 9 -10 815.42 30.67 -2 9 10 818.95 39.81 -2 9 9 394.66 24.37 2 9 -9 376.87 20.97 -2 9 9 385.09 27.09 -2 9 8 194.22 16.43 -2 9 8 212.05 19.89 2 9 -8 199.40 15.06 2 9 -7 754.27 28.87 -2 9 7 750.20 30.96 -2 9 7 815.72 37.83 -2 9 6 65.38 8.96 2 9 -6 67.45 8.77 -2 9 6 63.11 10.63 -2 9 5 157.67 13.35 -2 9 5 155.51 16.20 2 9 -5 159.40 13.23 2 9 -4 190.39 14.52 -2 9 4 202.46 17.99 -2 9 4 200.14 14.52 2 9 -3 147.28 12.80 -2 9 3 168.71 16.26 -2 9 3 141.73 11.79 -2 9 2 370.26 18.09 2 9 -2 358.92 19.36 -2 9 2 377.55 23.81 -2 9 1 135.18 10.84 -2 9 1 153.76 14.99 2 9 -1 139.28 12.43 2 9 0 361.86 19.34 -2 9 0 374.56 17.67 -2 9 0 341.62 21.85 2 9 1 147.64 12.60 -2 9 -1 144.75 10.97 -2 9 -1 140.60 9.95 -2 9 -1 148.63 14.64 -2 9 -2 346.81 16.41 -2 9 -2 410.92 18.81 2 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7.57 8 6 23 212.29 11.88 -8 6 -24 78.56 4.66 8 6 24 74.42 7.03 -8 6 -25 71.84 4.18 8 6 25 61.41 6.16 -8 6 -26 1.25 1.13 8 6 26 -0.05 2.05 -8 6 -27 60.14 3.40 8 6 27 56.37 4.90 8 6 28 7.62 2.00 -8 -7 -26 6.20 1.79 -8 -7 -26 5.55 1.82 -8 -7 -25 2.23 1.62 -8 -7 -25 7.61 2.15 -8 -7 -24 -1.50 1.86 -8 -7 -24 1.68 1.59 -8 -7 -23 17.04 3.06 -8 -7 -23 23.72 3.41 -8 -7 -22 -2.39 2.17 -8 -7 -22 1.72 2.20 -8 -7 -21 42.92 5.00 -8 -7 -21 49.40 5.30 -8 -7 -20 45.84 5.31 -8 -7 -20 51.17 5.42 -8 -7 -19 75.64 6.84 -8 -7 -19 93.73 7.14 -8 -7 -18 29.31 4.72 -8 -7 -18 36.50 5.02 -8 -7 -17 24.91 4.29 -8 -7 -17 29.87 4.87 -8 -7 -16 4.20 2.57 -8 -7 -16 2.36 2.50 -8 -7 -15 229.59 12.39 -8 7 15 258.34 15.35 -8 -7 -15 270.50 12.73 -8 -7 -14 146.78 10.08 -8 7 14 144.27 12.06 -8 -7 -14 150.61 9.59 -8 -7 -13 84.22 7.91 -8 7 13 89.68 9.87 -8 -7 -13 87.42 7.55 -8 -7 -12 207.09 12.01 -8 7 12 205.61 14.58 -8 -7 -12 236.88 12.03 -8 -7 -11 194.25 11.78 -8 7 11 210.82 14.99 -8 -7 -11 228.11 11.79 -8 -7 -10 14.16 3.82 -8 7 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40.03 7.22 -8 -7 0 46.18 6.12 8 7 0 34.15 10.93 -8 7 0 39.23 5.64 -8 7 -1 118.88 10.63 8 7 1 141.72 20.48 -8 -7 1 110.48 8.73 -8 7 -1 114.92 8.92 -8 7 -1 113.28 15.66 -8 7 -2 29.76 7.98 -8 7 -2 33.33 6.57 8 7 2 40.39 11.25 -8 -7 2 34.42 5.20 -8 7 -2 30.99 5.26 -8 7 -3 145.79 11.67 8 7 3 180.79 22.21 -8 -7 3 170.27 10.71 -8 7 -3 142.75 10.03 -8 7 -3 144.28 17.58 -8 7 -4 11.58 4.63 -8 -7 4 11.53 3.50 8 7 4 6.06 5.85 -8 7 -4 9.53 3.58 -8 7 -4 6.46 4.96 -8 7 -5 190.12 12.89 8 7 5 234.81 24.59 -8 -7 5 241.74 12.50 -8 7 -5 213.55 12.06 -8 7 -5 249.29 23.37 -8 7 -6 39.99 6.45 -8 -7 6 35.22 5.35 8 7 6 49.00 12.05 -8 7 -6 28.52 5.12 -8 7 -6 35.20 9.53 -8 -7 7 46.51 5.92 -8 7 -7 46.71 6.19 8 7 7 48.76 11.29 -8 7 -7 42.37 9.97 -8 -7 8 12.88 3.68 -8 7 -8 9.79 3.15 -8 7 -8 14.90 6.63 8 7 8 15.34 4.18 -8 -7 9 92.09 7.74 -8 7 -9 73.65 7.19 -8 7 -9 86.60 14.39 8 7 9 82.69 7.76 8 7 10 23.97 5.11 -8 7 -10 18.48 4.35 8 7 10 18.05 4.27 8 7 11 239.13 13.54 -8 7 -11 223.05 12.29 8 7 11 236.79 13.27 8 7 12 221.21 13.03 -8 7 -12 210.95 11.76 8 7 12 223.77 13.14 8 7 13 90.31 8.74 -8 7 -13 76.26 7.61 8 7 13 85.46 8.42 8 7 14 144.53 11.37 -8 7 -14 141.70 9.55 8 7 14 158.27 11.45 8 7 15 260.01 14.53 -8 7 -15 237.98 12.29 8 7 15 261.43 14.43 8 7 16 1.97 2.87 -8 7 -16 5.77 2.80 8 7 16 5.46 3.52 8 7 17 15.69 4.10 -8 7 -17 25.02 3.09 8 7 17 19.96 4.83 -8 7 -18 36.99 3.56 8 7 18 32.18 5.53 -8 7 -19 88.32 5.21 8 7 19 76.48 8.08 -8 7 -20 53.57 4.09 8 7 20 44.95 6.32 -8 7 -21 64.79 4.46 8 7 21 49.51 6.48 -8 7 -22 1.77 1.24 8 7 22 2.38 2.71 -8 7 -23 25.78 2.78 8 7 23 22.76 4.08 -8 7 -24 1.26 1.13 8 7 24 3.04 2.83 -8 7 -25 6.27 1.52 8 7 25 3.21 2.41 -8 7 -26 8.00 1.47 8 7 26 3.15 2.13 -8 7 -27 18.18 1.81 8 7 27 13.81 2.70 -8 -8 -26 1.20 1.18 -8 -8 -25 37.15 3.84 -8 -8 -25 42.39 3.86 -8 -8 -24 5.06 1.95 -8 -8 -24 3.91 1.76 -8 -8 -23 2.90 1.84 -8 -8 -23 4.66 2.02 -8 -8 -22 4.10 2.04 -8 -8 -22 0.29 2.16 -8 -8 -21 12.30 3.02 -8 -8 -21 10.59 2.82 -8 -8 -20 25.31 3.87 -8 -8 -20 28.55 4.05 -8 -8 -19 34.71 4.88 -8 -8 -19 39.95 4.81 -8 -8 -18 28.51 4.46 -8 -8 -18 32.41 4.51 -8 -8 -17 44.44 5.59 -8 -8 -17 49.38 5.55 -8 -8 -16 64.02 6.64 -8 8 16 61.65 7.81 -8 -8 -16 69.38 6.62 -8 -8 -15 97.16 8.54 -8 -8 -15 110.40 8.43 -8 8 15 115.60 10.68 -8 -8 -14 39.10 5.57 -8 8 14 52.63 7.64 -8 -8 -14 38.15 5.21 -8 -8 -13 187.67 11.67 -8 8 13 201.82 14.26 -8 -8 -13 203.28 11.33 -8 8 12 19.49 5.39 -8 -8 -12 13.73 3.70 -8 -8 -12 20.04 4.01 -8 -8 -11 23.04 4.30 -8 8 11 26.02 5.98 -8 -8 -11 33.11 4.75 -8 -8 -10 85.83 8.37 -8 8 10 90.95 9.92 -8 -8 -10 97.85 8.18 -8 -8 -9 11.95 3.66 -8 8 9 9.61 4.95 -8 -8 -9 9.35 2.93 -8 -8 -8 11.03 3.74 -8 8 8 8.50 4.83 -8 -8 -8 6.36 2.61 -8 -8 -7 152.51 11.11 -8 8 7 171.89 13.88 8 8 -7 185.77 21.64 -8 8 7 191.46 22.77 -8 -8 -7 185.61 11.37 -8 -8 -6 49.06 6.75 -8 8 6 44.44 7.67 8 8 -6 45.92 11.58 -8 8 6 62.53 6.89 -8 -8 -6 52.07 6.14 -8 8 6 51.08 11.94 -8 -8 -5 5.11 2.59 -8 8 5 8.88 4.87 8 8 -5 7.20 5.31 -8 8 5 12.04 3.83 -8 -8 -5 6.92 2.92 -8 8 5 4.84 5.06 -8 -8 -4 17.87 4.34 -8 8 4 21.59 6.00 8 8 -4 22.37 8.30 -8 8 4 16.14 6.79 -8 8 4 27.09 4.92 -8 -8 -4 22.73 4.20 -8 -8 -3 13.81 3.65 -8 8 3 14.43 5.24 8 8 -3 21.06 8.95 -8 8 3 11.34 5.18 -8 8 3 20.10 4.33 -8 -8 -3 15.56 3.81 -8 8 2 231.11 22.95 -8 -8 -2 217.10 12.35 8 8 -2 267.39 27.18 -8 8 2 211.02 11.96 -8 8 2 220.68 15.02 -8 -8 -2 210.97 12.98 -8 8 1 214.80 22.05 -8 8 1 258.85 16.34 8 8 -1 267.43 27.33 -8 -8 -1 239.34 13.26 -8 8 1 251.50 13.42 -8 -8 -1 249.20 13.80 -8 8 0 533.66 22.87 -8 -8 0 521.76 19.17 -8 8 0 534.14 19.05 -8 -8 0 587.21 20.90 -8 8 0 534.89 34.53 -8 8 -1 254.04 15.79 8 8 1 280.96 28.02 -8 -8 1 256.66 13.53 -8 8 -1 244.13 13.19 -8 8 -1 248.43 23.61 -8 -8 1 268.09 14.14 -8 8 -2 222.92 14.80 8 8 2 248.57 26.05 -8 -8 2 224.86 12.60 -8 8 -2 210.04 11.95 -8 8 -2 242.26 22.79 -8 -8 2 238.47 12.95 -8 8 -3 17.14 6.12 -8 -8 3 23.20 4.29 -8 8 -3 30.04 6.34 8 8 3 37.42 10.65 -8 -8 3 30.06 5.14 -8 8 -3 24.31 4.72 -8 8 -4 10.64 4.75 8 8 4 12.10 6.77 -8 -8 4 16.35 3.89 -8 8 -4 13.35 3.60 -8 8 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1.55 8 8 23 2.77 2.45 -8 8 -24 7.68 1.56 8 8 24 10.81 2.97 -8 8 -25 52.94 3.11 8 8 25 52.75 5.04 8 8 26 1.77 1.91 -8 -9 -25 7.89 2.07 -8 -9 -24 10.93 2.44 -8 -9 -24 1.97 1.42 -8 -9 -23 2.51 1.60 -8 -9 -23 3.01 1.61 -8 -9 -22 22.21 3.29 -8 -9 -22 17.09 3.12 -8 -9 -21 -0.41 1.97 -8 -9 -21 6.19 2.22 -8 -9 -20 8.18 2.56 -8 -9 -20 9.36 2.46 -8 -9 -19 31.56 4.53 -8 -9 -19 27.23 4.08 -8 -9 -18 57.60 6.24 -8 -9 -18 60.67 6.02 -8 -9 -17 121.19 9.04 -8 -9 -17 145.54 9.24 -8 -9 -16 64.95 6.99 -8 9 16 67.64 7.73 -8 -9 -16 72.24 6.58 -8 -9 -15 49.66 6.25 -8 9 15 59.99 7.92 -8 -9 -15 62.45 6.38 -8 9 14 1.59 3.29 -8 -9 -14 0.82 2.54 -8 -9 -14 3.42 2.46 -8 -9 -13 44.64 5.96 -8 9 13 54.35 8.17 -8 -9 -13 45.81 5.83 -8 -9 -12 221.76 13.04 -8 9 12 239.13 15.89 -8 -9 -12 200.25 11.57 -8 -9 -11 15.53 4.18 -8 9 11 10.60 4.71 -8 -9 -11 10.41 3.39 -8 -9 -10 13.70 4.61 -8 9 10 22.95 6.49 -8 -9 -10 12.74 4.14 -8 -9 -9 532.14 20.64 -8 -9 -9 568.30 19.67 -8 9 9 536.53 24.11 -8 -9 -8 52.29 7.08 -8 9 8 63.58 9.06 -8 -9 -8 55.41 6.51 -8 -9 -7 119.42 9.91 -8 9 7 103.80 11.07 -8 -9 -7 135.62 9.72 -8 -9 -6 85.46 8.74 -8 9 6 84.85 10.14 -8 -9 -6 86.99 8.16 -8 9 6 101.91 8.36 -8 9 5 102.17 10.99 -8 -9 -5 126.10 9.69 -8 9 5 124.19 9.25 -8 -9 -5 110.82 9.71 -8 9 4 96.29 10.60 -8 9 4 81.22 14.49 -8 -9 -4 100.83 8.73 -8 9 4 106.64 8.73 -8 -9 -4 90.79 8.97 -8 -9 -3 9.74 4.11 -8 9 3 13.26 5.38 -8 9 3 -2.90 6.70 -8 -9 -3 14.36 4.44 -8 9 3 14.83 4.35 -8 9 2 354.16 28.65 8 9 -2 443.01 34.73 -8 -9 -2 380.74 16.89 -8 9 2 428.56 17.10 -8 9 2 390.16 20.17 -8 -9 -2 381.68 17.70 -8 9 1 237.41 23.62 8 9 -1 291.97 27.97 -8 9 1 256.74 16.66 -8 -9 -1 251.24 13.87 -8 9 1 270.93 13.83 -8 -9 -1 230.18 14.20 -8 9 0 500.90 33.83 8 9 0 546.83 38.33 -8 9 0 452.30 21.47 -8 -9 0 480.93 18.78 -8 9 0 517.38 18.96 -8 -9 0 467.06 19.42 8 9 1 267.74 26.66 -8 9 -1 259.49 16.47 -8 -9 1 268.21 13.99 -8 9 -1 264.47 13.88 -8 -9 1 273.19 14.62 -8 9 -1 246.18 24.18 8 9 2 368.27 31.29 -8 9 -2 323.06 17.77 -8 -9 2 342.39 16.00 -8 9 -2 332.80 15.46 -8 -9 2 361.34 16.62 -8 9 -2 329.32 27.27 -8 -9 3 15.42 3.95 -8 9 -3 5.45 4.30 -8 9 -3 11.59 5.13 8 9 3 14.17 7.13 -8 -9 3 15.25 4.06 -8 9 -3 14.86 3.96 8 9 4 103.10 16.52 -8 9 -4 101.46 10.31 -8 -9 4 98.37 8.76 -8 9 -4 96.80 8.49 -8 9 -4 97.18 14.75 -8 -9 4 94.76 8.43 -8 9 -5 101.05 10.11 -8 -9 5 122.09 9.55 -8 9 -5 112.64 9.11 -8 -9 5 119.56 9.21 8 9 6 96.98 8.78 -8 9 -6 83.12 9.00 -8 -9 6 95.16 8.33 -8 9 -6 92.68 8.42 -8 -9 6 93.24 8.15 -8 9 -7 112.90 10.05 -8 -9 7 133.10 9.71 -8 9 -7 125.57 9.37 8 9 7 124.55 9.81 -8 -9 7 135.76 9.62 8 9 8 75.90 8.03 -8 -9 8 70.56 7.26 -8 9 -8 66.95 7.19 -8 -9 8 65.14 7.12 8 9 9 540.79 20.73 -8 9 -9 546.18 19.55 8 9 10 23.18 5.38 -8 9 -10 22.06 4.64 8 9 11 9.80 3.93 -8 9 -11 16.52 4.05 8 9 12 258.75 14.95 -8 9 -12 235.12 12.65 8 9 13 45.10 6.49 -8 9 -13 47.30 5.83 8 9 14 0.37 3.41 -8 9 -14 5.12 2.86 8 9 15 59.17 7.83 -8 9 -15 53.56 6.00 8 9 15 66.61 7.31 -8 9 -16 59.15 6.21 8 9 16 74.84 7.78 -8 9 -17 130.61 8.46 8 9 17 160.57 10.92 -8 9 -18 67.18 5.88 8 9 18 89.93 8.31 8 9 19 40.34 5.52 8 9 20 13.02 3.59 8 9 21 5.94 3.07 8 9 22 24.82 4.08 8 9 23 4.17 2.70 8 9 24 8.90 2.59 -8 -10 -24 10.24 2.32 -8 -10 -23 22.89 3.21 -8 -10 -23 23.40 2.96 -8 -10 -22 33.45 4.02 -8 -10 -22 28.39 3.49 -8 -10 -21 31.66 4.13 -8 -10 -21 29.10 3.77 -8 -10 -20 14.63 3.43 -8 -10 -20 11.48 2.71 -8 -10 -19 7.90 2.94 -8 -10 -19 6.46 2.52 -8 -10 -18 31.44 4.97 -8 -10 -18 29.88 4.35 -8 -10 -17 15.31 3.71 -8 -10 -17 13.11 3.10 -8 10 16 0.18 2.83 -8 -10 -16 6.29 2.97 -8 -10 -16 -0.65 2.40 -8 -10 -15 85.60 8.01 -8 10 15 90.81 9.19 -8 -10 -15 79.34 7.23 -8 -10 -14 103.39 9.10 -8 -10 -14 112.26 8.53 -8 10 14 114.76 10.42 -8 -10 -13 47.87 6.63 -8 10 13 51.61 7.66 -8 -10 -13 48.75 5.89 -8 -10 -12 142.46 10.63 -8 10 12 146.41 12.68 -8 -10 -12 137.93 9.85 -8 -10 -11 199.11 12.70 -8 10 11 190.20 14.19 -8 -10 -11 210.81 11.98 -8 -10 -10 138.06 10.95 -8 10 10 162.38 13.33 -8 -10 -10 138.59 9.81 -8 -10 -9 5.16 3.74 -8 10 9 8.64 5.15 -8 -10 -9 5.49 2.89 -8 -10 -8 50.73 6.96 -8 10 8 63.11 8.85 -8 -10 -8 48.93 6.43 -8 -10 -7 42.52 6.29 -8 -10 -7 54.50 6.54 -8 -10 -6 8.63 3.80 -8 10 6 18.66 6.15 -8 10 6 13.43 3.65 -8 -10 -6 10.54 3.22 -8 10 5 146.93 13.20 -8 -10 -5 158.83 10.97 -8 10 5 155.13 10.33 -8 -10 -5 127.87 10.93 -8 -10 -4 27.35 6.02 -8 10 4 34.09 7.35 -8 -10 -4 39.63 6.09 -8 10 4 42.69 5.80 -8 10 3 179.66 14.45 -8 -10 -3 189.50 12.12 -8 10 3 177.98 11.17 -8 -10 -3 153.30 11.95 -8 10 2 120.03 11.68 -8 -10 -2 108.28 9.19 -8 10 2 121.58 9.52 -8 -10 -2 117.15 10.29 -8 10 1 67.11 9.18 -8 -10 -1 55.14 7.05 -8 10 1 65.02 7.39 -8 -10 -1 52.14 7.34 -8 10 0 116.91 11.48 -8 -10 0 133.58 10.13 -8 10 0 136.74 9.84 -8 -10 0 137.71 10.81 -8 10 -1 52.99 8.54 -8 -10 1 52.52 6.83 -8 10 -1 50.03 6.77 -8 -10 1 38.21 6.40 -8 10 -2 127.68 11.76 -8 -10 2 122.39 9.85 -8 10 -2 140.24 10.07 -8 -10 2 135.51 10.44 -8 10 -3 169.92 13.36 -8 -10 3 176.76 11.70 -8 10 -3 175.99 11.38 -8 -10 3 187.26 12.12 8 10 4 44.59 6.18 -8 10 -4 38.48 7.07 -8 -10 4 41.88 6.05 -8 10 -4 37.48 5.62 -8 -10 4 40.63 5.95 -8 10 -5 145.10 12.30 -8 -10 5 165.29 11.17 8 10 5 166.01 11.37 -8 10 -5 141.92 10.25 -8 -10 5 150.03 10.75 8 10 6 10.46 3.97 -8 10 -6 15.50 5.07 -8 -10 6 14.85 4.07 -8 10 -6 12.45 3.79 -8 -10 6 16.14 4.07 8 10 7 60.66 7.08 -8 10 -7 53.64 7.34 -8 -10 7 59.25 6.94 -8 10 -7 53.49 6.76 -8 -10 7 57.85 6.68 8 10 8 57.88 7.29 -8 10 -8 59.14 7.16 -8 -10 8 62.11 6.91 8 10 9 8.44 3.91 -8 10 -9 14.13 4.26 -8 -10 9 13.26 4.02 8 10 10 166.66 11.95 -8 10 -10 147.44 10.29 8 10 11 196.15 13.09 -8 10 -11 195.27 11.71 8 10 12 154.56 12.08 -8 10 -12 151.31 10.12 8 10 13 36.65 6.16 -8 10 -13 38.65 5.40 8 10 14 113.58 10.17 -8 10 -14 107.41 8.36 -8 10 -15 92.06 7.55 -8 10 -16 3.34 2.32 -8 10 -17 9.89 2.78 -8 10 -18 25.19 3.82 -8 -11 -23 8.29 2.08 -8 -11 -22 17.56 3.07 -8 -11 -22 21.09 2.88 -8 -11 -21 9.20 2.52 -8 -11 -21 8.68 2.23 -8 -11 -20 35.49 4.42 -8 -11 -20 33.15 4.00 -8 -11 -19 8.77 2.92 -8 -11 -19 0.40 2.26 -8 -11 -18 13.65 3.08 -8 -11 -18 14.03 3.63 -8 -11 -17 2.47 2.43 -8 -11 -17 0.84 2.00 -8 -11 -16 88.77 7.95 -8 11 16 100.81 8.70 -8 -11 -16 86.34 7.08 -8 11 15 21.89 5.33 -8 -11 -15 18.96 4.06 -8 -11 -15 19.61 4.48 -8 -11 -14 158.61 10.80 -8 11 14 146.34 11.36 -8 -11 -14 139.57 9.50 -8 -11 -13 30.65 5.51 -8 -11 -13 30.73 4.94 -8 11 13 30.34 6.25 -8 -11 -12 48.88 6.60 -8 -11 -12 52.96 6.20 -8 11 12 56.52 8.12 -8 -11 -11 22.79 4.92 -8 11 11 16.26 5.14 -8 -11 -11 18.26 3.93 -8 -11 -10 23.60 5.11 -8 11 10 24.31 6.01 -8 -11 -10 19.24 4.38 -8 11 9 88.71 10.29 -8 -11 -9 71.97 7.41 -8 -11 -9 68.83 8.19 -8 11 8 219.24 15.53 -8 -11 -8 227.19 12.76 -8 -11 -8 209.34 13.34 -8 11 7 123.63 12.13 -8 -11 -7 113.93 9.39 -8 -11 -7 87.33 9.18 -8 11 6 115.93 11.67 -8 -11 -6 117.75 9.72 -8 -11 -6 103.39 9.76 -8 -11 -5 10.38 4.03 -8 11 5 10.36 4.81 -8 -11 -5 14.12 4.24 -8 11 5 10.67 3.40 -8 -11 -4 79.84 7.99 -8 11 4 77.09 7.54 -8 11 4 67.52 9.50 -8 -11 -4 70.71 8.22 -8 11 3 231.54 16.14 -8 -11 -3 234.14 13.45 -8 11 3 236.73 12.72 -8 -11 -3 225.08 14.14 -8 -11 -2 29.30 5.84 -8 11 2 27.49 6.80 -8 -11 -2 31.90 6.15 -8 11 2 36.26 5.65 -8 11 1 152.17 13.40 -8 -11 -1 173.96 11.95 -8 11 1 172.20 11.00 -8 -11 -1 141.07 11.59 8 11 0 219.65 11.99 -8 11 0 199.75 15.04 -8 -11 0 196.72 12.49 -8 11 0 203.02 12.14 -8 -11 0 187.26 12.88 8 11 1 164.13 10.74 -8 11 -1 149.31 12.92 -8 -11 1 154.14 11.10 -8 11 -1 156.04 10.76 -8 -11 1 157.24 11.69 -8 -11 2 37.08 6.13 -8 11 -2 26.43 5.98 8 11 2 35.25 5.35 -8 -11 2 33.97 5.95 -8 11 -2 39.59 5.94 8 11 3 265.99 13.82 -8 11 -3 242.37 15.85 -8 -11 3 250.03 13.89 -8 11 -3 265.12 13.75 -8 -11 3 244.49 14.24 8 11 4 76.89 7.65 -8 11 -4 52.54 7.60 -8 -11 4 65.03 7.25 -8 11 -4 70.85 7.29 -8 -11 4 73.89 7.77 8 11 5 15.63 4.47 -8 11 -5 11.31 4.49 -8 -11 5 13.98 3.97 -8 11 -5 13.98 4.19 -8 -11 5 12.07 3.59 8 11 6 128.20 10.20 -8 11 -6 123.30 11.03 -8 -11 6 129.84 9.91 -8 11 -6 125.31 9.61 -8 -11 6 123.14 9.76 8 11 7 103.68 9.55 -8 11 -7 106.28 10.04 -8 11 -7 112.57 9.22 -8 -11 7 117.82 9.63 8 11 8 208.00 13.27 -8 11 -8 208.19 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8 17 0.74 2.71 10 8 18 19.47 3.99 10 8 19 10.40 3.10 10 8 20 4.83 2.58 10 8 21 10.12 2.62 -10 -9 -21 5.20 1.63 -10 -9 -20 61.33 4.64 -10 -9 -19 1.70 1.54 -10 -9 -18 0.98 1.64 -10 -9 -17 1.54 1.67 -10 9 16 9.17 3.24 -10 -9 -16 8.09 2.45 -10 9 15 4.87 2.74 -10 -9 -15 6.48 2.58 -10 9 14 -2.14 3.44 -10 -9 -14 1.73 2.11 -10 9 13 17.13 4.35 -10 -9 -13 14.75 3.60 -10 9 12 83.66 8.66 -10 -9 -12 74.19 6.75 -10 9 11 11.96 4.56 -10 -9 -11 16.48 3.93 -10 9 10 31.99 6.21 -10 -9 -10 37.92 5.49 -10 9 9 28.86 5.94 -10 -9 -9 36.31 5.23 -10 9 8 28.78 6.04 -10 -9 -8 24.93 4.66 -10 9 7 11.51 4.74 -10 9 7 17.21 3.99 -10 -9 -7 19.19 4.22 -10 9 6 -2.07 3.73 -10 9 6 0.98 2.43 -10 -9 -6 1.75 3.06 -10 9 5 7.88 4.21 -10 9 5 16.22 4.18 -10 -9 -5 17.55 4.65 -10 9 4 54.85 8.32 -10 -9 -4 59.51 7.15 -10 9 4 58.37 6.73 -10 9 3 48.50 7.50 -10 -9 -3 44.63 6.20 -10 9 3 48.67 6.47 -10 9 2 98.27 10.35 -10 -9 -2 103.75 9.19 -10 9 2 123.61 9.75 -10 9 1 2.61 3.75 -10 -9 -1 8.10 4.20 -10 9 1 4.84 3.32 -10 9 0 57.68 8.05 -10 -9 0 66.89 7.22 -10 9 0 75.33 7.94 -10 9 -1 6.61 4.04 -10 -9 1 6.06 3.28 -10 9 -1 8.95 3.40 -10 9 -2 98.98 10.04 -10 -9 2 109.34 8.97 -10 9 -2 111.89 9.49 -10 9 -3 42.01 6.99 -10 -9 3 50.08 6.58 -10 9 -3 48.35 6.66 -10 9 -4 51.85 7.26 -10 -9 4 57.83 6.50 -10 9 -4 56.13 6.78 10 9 5 14.75 3.96 -10 9 -5 12.83 4.60 -10 -9 5 14.37 3.80 -10 9 -5 11.65 3.87 -10 9 -6 -0.95 3.16 10 9 6 3.35 3.24 -10 9 -6 2.30 3.23 10 9 7 15.11 4.09 -10 9 -7 10.84 3.95 -10 9 -7 18.95 4.49 10 9 8 36.80 5.86 -10 9 -8 28.38 5.00 10 9 9 37.93 6.24 -10 9 -9 33.20 5.35 10 9 10 36.60 5.96 -10 9 -10 30.58 5.02 10 9 11 14.63 4.33 -10 9 -11 15.80 3.97 10 9 12 73.44 8.01 -10 9 -12 64.32 6.56 -10 9 -13 13.12 3.57 10 9 13 9.98 3.55 10 9 14 1.24 2.86 -10 9 -14 -0.16 2.18 -10 9 -15 8.12 2.89 -10 9 -16 14.33 3.04 -10 9 -17 4.71 2.12 -10 -10 -20 5.06 1.64 -10 -10 -19 6.84 1.98 -10 -10 -18 29.00 3.47 -10 -10 -17 27.72 3.61 -10 -10 -16 0.93 1.53 -10 10 16 6.04 2.56 -10 -10 -16 5.07 2.29 -10 10 15 189.18 10.37 -10 -10 -15 207.77 9.87 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6.64 3.69 -10 10 -1 10.15 4.14 10 10 2 81.92 7.95 -10 10 -2 52.71 7.58 -10 -10 2 64.01 7.02 -10 10 -2 69.89 7.56 10 10 3 45.63 6.31 -10 10 -3 30.24 6.00 -10 -10 3 33.51 5.21 -10 10 -3 38.33 5.75 10 10 4 14.11 4.13 -10 10 -4 8.44 4.12 -10 -10 4 9.09 3.36 -10 10 -4 13.00 4.12 10 10 5 90.52 8.55 -10 10 -5 64.71 7.65 -10 -10 5 75.24 7.16 -10 10 -5 71.32 7.66 10 10 6 16.44 4.25 -10 10 -6 9.13 4.02 -10 10 -6 10.77 3.56 10 10 7 22.94 4.62 -10 10 -7 14.12 3.91 -10 10 -7 16.19 4.19 10 10 8 -0.88 3.12 -10 10 -8 0.02 3.08 10 10 9 70.13 7.86 -10 10 -9 58.86 6.49 10 10 10 37.08 5.77 -10 10 -10 29.76 5.10 10 10 11 86.54 8.63 -10 10 -11 79.39 7.49 10 10 12 38.25 6.15 -10 10 -12 35.64 5.14 10 10 13 97.38 8.85 -10 10 -13 80.47 6.71 -10 10 -14 5.13 2.57 -10 10 -15 196.92 9.39 -10 10 -16 5.00 2.10 -10 10 -17 25.73 3.19 -10 -11 -19 4.35 1.46 -10 -11 -18 14.48 2.37 -10 -11 -17 4.03 1.87 -10 -11 -16 0.03 1.37 -10 -11 -16 0.79 1.56 -10 -11 -15 11.90 2.52 -10 11 15 19.03 3.61 -10 -11 -15 13.07 2.86 -10 11 14 62.01 6.17 -10 -11 -14 60.11 5.34 -10 -11 -14 53.78 4.91 -10 -11 -13 2.43 1.99 -10 11 13 5.02 2.98 -10 -11 -13 5.99 2.48 -10 -11 -12 22.64 3.75 -10 11 12 28.05 4.99 -10 -11 -12 25.17 4.03 -10 11 11 37.18 5.67 -10 -11 -11 41.66 5.16 -10 -11 -11 37.59 4.62 -10 -11 -10 16.01 3.27 -10 11 10 17.53 4.88 -10 -11 -10 20.69 4.01 -10 11 9 74.50 8.37 -10 -11 -9 68.85 6.74 -10 -11 -9 67.07 6.27 -10 -11 -8 -0.11 1.84 -10 11 8 6.19 4.05 -10 -11 -8 0.30 2.55 -10 -11 -7 3.98 2.40 -10 11 7 6.96 4.22 -10 -11 -7 8.80 3.46 -10 11 6 62.46 8.38 -10 -11 -6 73.57 7.13 -10 -11 -6 67.20 6.45 -10 -11 -5 4.51 3.06 -10 11 5 0.80 3.79 -10 -11 -5 2.57 3.42 -10 11 5 3.93 2.41 -10 -11 -4 34.15 4.94 -10 11 4 31.32 6.56 -10 -11 -4 37.78 5.41 -10 11 4 34.36 5.02 -10 -11 -3 7.30 3.11 -10 11 3 4.28 4.01 -10 -11 -3 12.26 4.08 -10 11 3 11.74 3.37 -10 11 2 0.13 3.54 -10 -11 -2 2.17 2.53 -10 11 2 3.30 2.65 -10 -11 -2 0.42 2.58 10 11 -1 65.20 6.31 -10 11 1 44.94 7.10 -10 -11 -1 55.33 6.46 -10 11 1 54.26 6.33 10 11 0 69.17 6.92 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21.88 3.15 -10 12 13 96.69 7.20 -10 -12 -13 101.04 6.51 -10 -12 -13 86.86 5.92 -10 -12 -12 6.97 2.21 -10 12 12 2.02 2.71 -10 -12 -12 7.41 2.54 -10 -12 -11 10.10 2.70 -10 12 11 5.06 2.78 -10 -12 -11 7.69 2.45 -10 -12 -10 16.28 3.19 -10 12 10 15.01 4.31 -10 -12 -10 19.61 3.37 -10 -12 -9 8.08 2.59 -10 12 9 8.84 3.59 -10 -12 -9 3.84 2.42 -10 12 8 53.70 6.93 -10 -12 -8 53.26 5.68 -10 -12 -8 48.02 5.19 -10 -12 -7 10.37 2.88 -10 12 7 12.58 4.42 -10 -12 -7 12.12 3.57 -10 -12 -6 17.27 3.75 -10 12 6 18.98 5.15 -10 -12 -6 21.81 4.52 -10 12 5 77.09 8.49 -10 -12 -5 79.06 7.02 -10 12 5 81.90 6.41 -10 -12 -5 72.84 6.46 -10 12 4 6.32 3.92 -10 -12 -4 3.42 2.78 -10 12 4 5.52 2.85 -10 -12 -4 4.04 2.41 -10 12 3 20.25 5.29 -10 -12 -3 21.70 4.22 -10 12 3 22.16 4.15 -10 -12 -3 15.90 3.48 -10 12 2 6.96 4.22 -10 -12 -2 12.28 4.13 -10 12 2 7.90 3.07 -10 -12 -2 7.18 3.48 -10 12 1 100.71 9.69 -10 -12 -1 100.37 7.97 -10 12 1 110.72 8.15 -10 -12 -1 77.87 6.93 -10 12 0 5.70 4.65 -10 -12 0 1.93 2.50 -10 12 0 6.50 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17.11 3.43 -14 4 -1 26.85 3.79 14 4 1 23.89 2.90 14 -4 -1 27.36 3.58 -14 4 -2 5.51 2.27 14 4 2 3.51 1.87 14 -4 -2 2.81 1.95 14 4 3 8.20 2.50 -14 4 -3 2.55 1.96 14 4 3 4.15 1.80 14 4 4 3.76 2.10 -14 4 -4 0.73 1.86 14 4 4 2.86 2.00 14 4 5 15.44 2.87 -14 4 -5 9.38 2.48 14 4 5 14.52 2.57 14 4 6 4.02 1.96 -14 4 -6 0.53 1.61 14 4 6 2.21 1.94 14 4 7 20.86 3.10 -14 4 -7 18.69 2.84 14 4 8 9.43 2.35 -14 4 -8 7.43 2.00 14 4 9 1.27 1.58 14 -5 7 16.49 2.41 14 -5 6 38.84 3.62 14 -5 5 15.03 2.41 14 -5 4 19.24 2.82 14 -5 3 10.72 2.36 -14 5 2 8.80 2.48 14 -5 2 8.33 2.37 -14 5 1 10.80 2.84 14 -5 1 9.34 2.58 -14 5 0 44.28 4.54 14 -5 0 47.27 4.27 14 5 1 15.34 2.81 14 -5 -1 10.68 2.99 14 5 2 11.46 2.65 -14 5 -2 5.40 2.18 14 -5 -2 9.19 2.56 14 5 3 16.20 2.84 -14 5 -3 7.54 2.37 14 5 4 25.20 3.46 -14 5 -4 17.36 2.96 14 5 5 24.39 3.36 -14 5 -5 16.88 2.95 14 5 6 56.63 4.73 -14 5 -6 28.30 3.52 14 5 7 22.71 3.17 -14 5 -7 16.20 2.64 14 5 8 -1.73 1.66 14 6 -4 15.06 2.10 14 -6 4 12.18 2.19 14 6 -3 8.88 1.95 14 -6 3 7.20 2.18 14 6 -2 37.23 3.44 -14 6 2 27.62 3.33 14 -6 2 30.37 3.23 14 6 -1 43.98 3.76 -14 6 1 34.45 3.74 14 -6 1 33.80 3.41 14 6 0 30.97 3.54 -14 6 0 30.88 3.67 14 -6 0 23.23 3.18 14 6 1 42.88 3.91 -14 6 -1 32.22 3.81 14 -6 -1 31.81 3.54 14 6 2 36.46 3.66 -14 6 -2 26.30 3.41 14 -6 -2 28.68 3.23 14 6 3 9.81 2.29 -14 6 -3 4.58 1.94 14 -6 -3 6.11 1.97 14 6 4 16.30 2.68 -14 6 -4 7.42 2.16 14 -6 -4 12.23 2.23 14 6 5 27.06 3.38 -14 6 -5 13.00 2.46 14 6 6 35.66 3.64 -14 6 -6 22.58 2.90 14 6 7 19.52 2.84 -14 7 0 6.39 1.94 14 7 1 6.63 1.83 -14 7 -1 2.68 1.63 14 7 2 2.91 1.52 -14 7 -2 2.19 1.53 14 7 3 2.82 1.46 -14 7 -3 4.60 1.82 -14 7 -4 16.66 2.52 0 0 0 0.00 0.00 TITL e_l_3_2 in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 11.960027 17.903205 28.550056 90.0000 90.0000 90.0000 ZERR 27.00 0.000188 0.000242 0.000378 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 297.00 270.00 27.00 27.00 TREF HKLF 4 END 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0.1491 12 4 17 -0.1716 -0.2979 12 4 18 0.4346 0.4285 12 4 19 0.5516 0.2204 12 5 0 -0.3681 0.0000 12 5 1 -0.5584 0.2180 12 5 2 0.7019 -1.1413 12 5 3 0.2828 -0.2621 12 5 4 -0.5723 1.3358 12 5 5 -0.4654 -0.7155 12 5 6 0.2299 -1.6347 12 5 7 0.1723 1.6485 12 5 8 -0.5575 0.9713 12 5 9 -0.2181 -1.5337 12 5 10 0.5511 -0.5825 12 5 11 1.0855 1.5425 12 5 12 -0.4738 -0.0297 12 5 13 -0.6225 -1.7432 12 5 14 0.5837 0.5253 12 5 15 0.5416 1.6225 12 5 16 -0.5822 -0.0471 12 5 17 -0.7558 -1.0735 12 5 18 0.8768 0.0923 12 6 0 -0.8231 -0.0000 12 6 1 1.1743 0.3345 12 6 2 0.7627 0.0159 12 6 3 0.2198 -0.8736 12 6 4 -1.1058 -0.1568 12 6 5 0.1303 1.0898 12 6 6 0.6653 -0.1341 12 6 7 -0.0853 -0.6937 12 6 8 0.3714 0.8984 12 6 9 0.1256 -0.1132 12 6 10 -0.9791 -0.7859 12 6 11 -0.4108 0.3353 12 6 12 1.3727 0.3503 12 6 13 0.0408 -0.8608 12 6 14 -1.0594 0.0282 12 6 15 0.1516 0.9328 12 6 16 0.5301 -0.1880 12 6 17 -0.1742 0.2168 12 7 0 0.4692 -0.0000 12 7 1 -0.2213 0.0271 12 7 2 -0.2504 -0.6751 12 7 3 0.0894 -0.4967 12 7 4 0.0602 1.1715 12 7 5 -0.9780 0.2160 12 7 6 -0.1636 -0.9161 12 7 7 1.1497 -0.2145 12 7 8 0.2153 0.6108 12 7 9 -1.0985 0.5062 12 7 10 0.5734 -0.4797 12 7 11 1.0998 0.2155 12 7 12 -0.4257 -0.0107 12 7 13 -0.4615 -0.6053 12 7 14 -0.1647 0.1904 12 8 0 0.2712 0.0000 12 8 1 -0.8613 0.0698 12 8 2 0.4930 0.2512 12 8 3 1.0821 -0.1859 12 8 4 -0.5387 -0.6739 12 8 5 -0.3215 0.4304 12 8 6 0.0601 0.3921 12 8 7 -0.1503 0.1207 12 8 8 -0.0028 -0.1100 12 8 9 0.7238 -0.6083 12 8 10 -0.6451 -0.1226 12 8 11 -0.7369 0.6508 12 8 12 0.8427 0.4271 12 8 13 0.4938 -0.7743 12 8 14 -0.6414 0.1206 12 9 0 1.3266 0.0000 12 9 1 1.4965 0.0967 12 9 2 -1.5774 0.4602 12 9 3 -1.0944 0.0375 12 9 4 1.0139 -0.4330 12 9 5 -0.1933 0.0056 12 9 6 -0.5438 0.9399 12 9 7 1.4947 -0.7742 12 9 8 0.6046 -0.4123 12 9 9 -1.8224 1.0149 12 9 10 0.0932 0.1182 12 9 11 1.2362 -0.6425 12 9 12 -0.1444 0.2035 12 9 13 -1.0340 0.1645 12 10 0 0.9158 0.0000 12 10 1 -0.0335 -0.2380 12 10 2 -0.4508 0.0526 12 10 3 -0.1363 0.2319 12 10 4 0.3642 -0.2786 12 10 5 -0.0469 -0.3030 12 10 6 -0.1930 0.2578 12 10 7 -0.3809 0.5792 12 10 8 0.0099 -0.3935 12 10 9 0.3588 -0.3740 12 10 10 -0.2391 -0.1054 12 10 11 -0.2463 0.6168 12 10 12 0.0470 -0.0117 12 11 0 0.4345 -0.0000 12 11 1 2.1864 -0.0311 12 11 2 -0.5066 0.5695 12 11 3 -1.3029 0.8756 12 11 4 0.2373 -1.2367 12 11 5 0.6802 -0.7269 12 11 6 -0.1150 1.2537 12 11 7 0.8390 -0.2474 12 11 8 0.2599 -0.6645 12 11 9 -1.4409 0.5722 12 11 10 -0.4196 0.2184 12 12 0 -0.0411 -0.0000 12 12 1 0.7333 -0.2551 12 12 2 -0.1501 -0.1387 12 12 3 -0.5863 0.1224 12 12 4 0.2414 0.2590 12 12 5 0.2710 0.0279 12 12 6 -0.5127 0.2062 12 12 7 -0.3828 -0.3154 12 12 8 0.4559 -0.1096 13 0 1 -0.0000 0.0536 13 0 2 0.0315 -0.0000 13 0 3 -0.0000 -0.4902 13 0 4 0.7911 -0.0000 13 0 5 0.0000 1.6081 13 0 6 -0.1903 0.0000 13 0 7 -0.0000 -1.0077 13 0 8 -0.1390 0.0000 13 0 9 0.0000 -0.0057 13 0 10 -0.2081 0.0000 13 0 11 0.0000 0.5391 13 0 12 -1.0510 0.0000 13 0 13 -0.0000 -1.8218 13 0 14 2.1123 -0.0000 13 0 15 0.0000 2.4207 13 0 16 -1.3351 0.0000 13 0 17 -0.0000 -1.5800 13 1 0 0.0000 -1.2250 13 1 1 0.4641 0.8048 13 1 2 -0.5429 1.2463 13 1 3 -1.1529 -0.5907 13 1 4 0.5141 -1.0908 13 1 5 1.3715 0.1164 13 1 6 -0.0677 0.7506 13 1 7 -1.1105 0.0150 13 1 8 -0.3730 -0.6609 13 1 9 1.1932 0.0651 13 1 10 0.3930 0.1401 13 1 11 -1.2260 0.2496 13 1 12 -0.5963 0.8351 13 1 13 0.8765 -0.1428 13 1 14 0.8110 -0.3097 13 1 15 -1.3918 -0.3515 13 1 16 -0.3710 -0.5292 13 1 17 1.4291 0.2243 13 2 0 0.0000 0.7986 13 2 1 0.4552 0.5905 13 2 2 -0.2052 -0.6063 13 2 3 -0.5938 -0.5613 13 2 4 0.5516 1.0922 13 2 5 1.2273 0.8946 13 2 6 -0.1026 -1.1649 13 2 7 -2.4941 -0.5754 13 2 8 -0.0804 0.2238 13 2 9 1.9774 -0.0612 13 2 10 0.1438 -0.1814 13 2 11 -1.4142 0.5987 13 2 12 -1.0148 0.1486 13 2 13 1.5804 -1.1247 13 2 14 1.4723 0.3742 13 2 15 -0.9244 1.2621 13 2 16 -1.2487 -0.4969 13 3 0 -0.0000 -0.9170 13 3 1 -0.1353 3.0690 13 3 2 -0.7361 0.8194 13 3 3 -0.0438 -1.9601 13 3 4 0.8177 -0.7558 13 3 5 0.3294 0.5761 13 3 6 -0.1322 0.4447 13 3 7 -0.2378 0.3015 13 3 8 -0.6421 0.1645 13 3 9 0.2536 -0.3170 13 3 10 0.4163 -0.5754 13 3 11 -0.1718 0.6688 13 3 12 -0.5912 0.8350 13 3 13 0.3056 -0.8143 13 3 14 0.5825 -0.6011 13 3 15 -0.5613 -0.1595 13 3 16 0.0236 -0.1756 13 4 0 -0.0000 0.6045 13 4 1 0.4911 0.5630 13 4 2 0.0716 -0.2856 13 4 3 -0.9006 -0.2026 13 4 4 -0.7073 0.6547 13 4 5 1.8324 -0.5011 13 4 6 0.3920 -1.0572 13 4 7 -2.7414 0.3560 13 4 8 -0.2033 0.4971 13 4 9 1.8910 -0.3281 13 4 10 0.5900 -0.0358 13 4 11 -1.4338 0.3778 13 4 12 -0.2767 -0.1731 13 4 13 1.2164 -0.0573 13 4 14 0.2843 0.5174 13 4 15 -0.3573 -0.1775 13 5 0 -0.0000 -1.1910 13 5 1 -0.4514 3.6719 13 5 2 0.0599 1.1556 13 5 3 0.7464 -2.2950 13 5 4 0.3485 -0.6779 13 5 5 -0.7904 0.7173 13 5 6 0.1257 0.0290 13 5 7 0.4112 0.3501 13 5 8 -0.6469 0.6936 13 5 9 0.0052 -0.4347 13 5 10 0.2264 -1.4008 13 5 11 -0.2488 0.5564 13 5 12 0.0569 0.9076 13 5 13 0.6152 -0.7821 13 6 0 0.0000 0.5659 13 6 1 0.0159 -0.9645 13 6 2 0.5877 -0.4847 13 6 3 -0.5503 0.9801 13 6 4 -1.3219 0.2449 13 6 5 1.1879 -1.6992 13 6 6 0.3448 -0.4511 13 6 7 -1.1129 1.5253 13 6 8 0.0834 0.2697 13 6 9 1.0148 -0.8838 13 6 10 -0.0021 0.2706 13 6 11 -0.5535 0.1915 13 6 12 0.5521 -0.0958 13 7 0 -0.0000 -0.7657 13 7 1 -0.0517 2.1049 13 7 2 0.0822 0.7032 13 7 3 0.6051 -1.5179 13 7 4 0.4327 -0.3471 13 7 5 -0.9475 0.5395 13 7 6 -0.0965 0.1151 13 7 7 0.3035 -0.3532 13 7 8 -0.0599 0.4520 13 7 9 0.1315 0.0751 13 7 10 0.0876 -0.9240 13 7 11 -0.3658 0.2461 13 8 0 0.0000 1.4610 13 8 1 -0.1442 -0.2286 13 8 2 0.4388 -1.5339 13 8 3 -0.5466 0.6369 13 8 4 -0.4177 0.9679 13 8 5 0.8647 -1.2897 13 8 6 -0.1345 -0.4761 13 8 7 -0.4731 1.7709 13 8 8 0.6285 0.1732 13 8 9 0.6586 -1.1020 13 8 10 -0.6916 0.0690 13 9 0 -0.0000 -0.5442 13 9 1 0.3314 1.1118 13 9 2 -0.0846 0.3050 13 9 3 -0.0956 -0.8827 13 9 4 0.1310 -0.4252 13 9 5 0.0875 0.7870 13 9 6 -0.4295 0.3817 13 9 7 -0.3481 -0.9346 13 9 8 0.5649 0.3383 13 9 9 0.3058 0.2561 13 10 0 0.0000 0.7659 13 10 1 -0.0120 1.5261 13 10 2 0.1678 -0.5519 13 10 3 -0.3977 -0.7838 13 10 4 0.2768 0.4772 13 10 5 0.5750 0.1217 13 10 6 -0.1811 -0.2915 14 0 0 0.4978 0.0000 14 0 1 0.0000 0.9177 14 0 2 -1.1850 0.0000 14 0 3 -0.0000 -1.9726 14 0 4 1.2464 -0.0000 14 0 5 0.0000 1.7479 14 0 6 -0.5353 0.0000 14 0 7 -0.0000 -1.3678 14 0 8 0.7394 0.0000 14 0 9 0.0000 1.3975 14 0 10 -0.0756 0.0000 14 0 11 -0.0000 -0.8101 14 0 12 -0.9033 -0.0000 14 1 0 0.2649 0.0000 14 1 1 -0.1143 0.2411 14 1 2 0.0905 0.0827 14 1 3 0.7758 -0.4495 14 1 4 -0.6904 0.3398 14 1 5 -0.8196 0.6154 14 1 6 0.5944 -0.0743 14 1 7 0.2276 -0.7981 14 1 8 -0.2382 -0.0772 14 1 9 0.1270 0.4257 14 1 10 0.2331 -0.1913 14 1 11 -0.3041 -0.1997 14 2 0 1.3812 -0.0000 14 2 1 -1.1074 0.3454 14 2 2 -1.5142 -0.5322 14 2 3 1.1210 -1.2172 14 2 4 1.2115 0.2275 14 2 5 -0.0703 1.3393 14 2 6 -0.4793 0.5328 14 2 7 -0.1519 -0.9709 14 2 8 0.1738 -0.6863 14 2 9 -0.2737 0.9355 14 2 10 0.3621 0.4312 14 3 0 0.9110 -0.0000 14 3 1 -0.8955 0.3507 14 3 2 -0.1440 0.3073 14 3 3 0.4330 -0.4864 14 3 4 -0.8512 -0.2720 14 3 5 0.0229 0.7532 14 3 6 1.1519 0.2818 14 3 7 0.0113 -1.2956 14 3 8 -0.9328 -0.3442 14 3 9 0.1710 0.9738 14 4 0 1.9746 0.0000 14 4 1 -1.4630 -0.3070 14 4 2 -1.5199 0.2294 14 4 3 1.1324 0.5176 14 4 4 0.9628 0.0835 14 4 5 -0.0863 -0.2028 14 4 6 -0.4780 0.5684 14 4 7 -0.2085 -0.1574 14 4 8 -0.4283 -0.4882 14 4 9 -0.0524 0.1973 14 5 0 0.3358 0.0000 14 5 1 0.1968 0.0599 14 5 2 -0.1568 0.2026 14 5 3 -0.6777 0.2073 14 5 4 -0.1310 -0.5547 14 5 5 0.4355 -0.1611 14 5 6 0.7224 0.3281 14 5 7 -0.4285 -0.5352 14 5 8 -0.6094 -0.1942 14 6 0 0.5716 -0.0000 14 6 1 -1.2161 -0.2198 14 6 2 -0.2976 0.1573 14 6 3 0.6380 1.2610 14 6 4 0.1814 0.0611 14 6 5 -0.0080 -1.2152 14 6 6 -0.3060 -0.1427 14 6 7 -0.3090 0.2156 14 7 0 -1.0051 0.0000 14 7 1 1.0233 -0.1534 14 7 2 0.3843 0.0024 14 7 3 -0.8177 0.1550 14 7 4 -0.1458 -0.4729 ; _shelx_fab_checksum 98625 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 _atom_site_refinement_flags_adp N1 N 0.6687(3) 0.50885(19) 0.42332(12) 0.0200(7) Uani 1 1 d . . N4 N 0.8324(3) 0.2819(2) 0.42906(16) 0.0295(8) Uani 1 1 d . . C2 C 0.7350(4) 0.4460(2) 0.43126(14) 0.0213(8) Uani 1 1 d . . C3 C 0.8783(5) 0.2673(3) 0.4750(2) 0.0394(12) Uani 1 1 d . . H3A H 0.9456 0.2966 0.4797 0.047 Uiso 1 1 calc R U H3B H 0.8974 0.2148 0.4779 0.047 Uiso 1 1 calc R U C5 C 0.9050(4) 0.3224(3) 0.39694(18) 0.0306(10) Uani 1 1 d . . H5A H 0.8696 0.3224 0.3664 0.037 Uiso 1 1 calc R U H5B H 0.9742 0.2945 0.3940 0.037 Uiso 1 1 calc R U C6 C 0.9348(4) 0.4035(3) 0.40932(18) 0.0274(9) Uani 1 1 d . . H6A H 0.9703 0.4040 0.4398 0.033 Uiso 1 1 calc R U H6B H 0.9889 0.4216 0.3867 0.033 Uiso 1 1 calc R U C7 C 0.8382(4) 0.4563(2) 0.41025(16) 0.0233(8) Uani 1 1 d . . C8 C 0.8357(4) 0.5287(2) 0.38845(16) 0.0233(8) Uani 1 1 d . . C9 C 0.9134(4) 0.5701(3) 0.36241(16) 0.0271(9) Uani 1 1 d . . H9 H 0.9850 0.5516 0.3572 0.033 Uiso 1 1 calc R U C10 C 0.8822(4) 0.6392(3) 0.34444(16) 0.0270(9) Uani 1 1 d . . H10 H 0.9336 0.6666 0.3271 0.032 Uiso 1 1 calc R U C11 C 0.7745(3) 0.6687(2) 0.35192(14) 0.0211(8) Uani 1 1 d . . C12 C 0.6979(3) 0.6288(2) 0.37860(14) 0.0205(8) Uani 1 1 d . . H12 H 0.6267 0.6478 0.3841 0.025 Uiso 1 1 calc R U C13 C 0.7295(4) 0.5599(2) 0.39697(14) 0.0201(8) Uani 1 1 d . . C14 C 0.7885(5) 0.2888(3) 0.51216(17) 0.0348(11) Uani 1 1 d . . H14 H 0.8196 0.2818 0.5436 0.042 Uiso 1 1 calc R U C15 C 0.6871(4) 0.2371(3) 0.50583(16) 0.0286(9) Uani 1 1 d . . H15A H 0.6274 0.2521 0.5268 0.034 Uiso 1 1 calc R U H15B H 0.7078 0.1860 0.5131 0.034 Uiso 1 1 calc R U C16 C 0.6946(4) 0.3786(2) 0.45647(16) 0.0256(9) Uani 1 1 d . . H16 H 0.6141 0.3838 0.4621 0.031 Uiso 1 1 calc R U C17 C 0.7561(5) 0.3697(3) 0.50568(17) 0.0373(11) Uani 1 1 d . . H17A H 0.8224 0.4010 0.5065 0.045 Uiso 1 1 calc R U H17B H 0.7067 0.3853 0.5308 0.045 Uiso 1 1 calc R U C18 C 0.5692(5) 0.1118(3) 0.44227(19) 0.0360(11) Uani 1 1 d . . H18A H 0.5824 0.0652 0.4266 0.054 Uiso 1 1 calc R U H18B H 0.4967 0.1304 0.4338 0.054 Uiso 1 1 calc R U H18C H 0.5724 0.1043 0.4755 0.054 Uiso 1 1 calc R U C19 C 0.6586(4) 0.1683(2) 0.42772(16) 0.0291(9) Uani 1 1 d . . H19A H 0.6533 0.1769 0.3943 0.035 Uiso 1 1 calc R U H19B H 0.7319 0.1475 0.4341 0.035 Uiso 1 1 calc R U C20 C 0.6467(4) 0.2428(2) 0.45343(15) 0.0237(8) Uani 1 1 d . . H20 H 0.5678 0.2574 0.4532 0.028 Uiso 1 1 calc R U C21 C 0.7152(3) 0.3046(2) 0.42983(15) 0.0224(8) Uani 1 1 d . . H21 H 0.6892 0.3104 0.3975 0.027 Uiso 1 1 calc R U O1' O 0.7384(3) 0.9114(2) 0.29511(13) 0.0345(8) Uani 1 1 d . . O2' O 0.5569(3) 0.94418(18) 0.29737(12) 0.0316(7) Uani 1 1 d . . N1' N 0.6714(3) 0.81520(19) 0.39474(12) 0.0210(7) Uani 1 1 d . . H1' H 0.7354 0.8155 0.4085 0.025 Uiso 1 1 calc R U N4' N 0.4532(4) 0.7737(2) 0.21215(13) 0.0297(8) Uani 1 1 d . . C2' C 0.6476(4) 0.7793(2) 0.35263(14) 0.0203(8) Uani 1 1 d . . C3' C 0.7403(4) 0.7400(2) 0.32730(14) 0.0222(8) Uani 1 1 d . . H3' H 0.8052 0.7734 0.3271 0.027 Uiso 1 1 calc R U C5' C 0.4848(4) 0.8115(3) 0.25679(14) 0.0259(9) Uani 1 1 d . . H5' H 0.4352 0.8547 0.2605 0.031 Uiso 1 1 calc R U C6' C 0.4704(4) 0.7619(3) 0.30083(15) 0.0253(9) Uani 1 1 d . . H6'A H 0.3917 0.7599 0.3090 0.030 Uiso 1 1 calc R U H6'B H 0.4943 0.7115 0.2934 0.030 Uiso 1 1 calc R U C7' C 0.5347(4) 0.7889(2) 0.34226(14) 0.0212(8) Uani 1 1 d . . C8' C 0.4887(4) 0.8353(2) 0.37869(14) 0.0225(8) Uani 1 1 d . . C9' C 0.3839(4) 0.8697(3) 0.38470(16) 0.0267(9) Uani 1 1 d . . H9' H 0.3263 0.8612 0.3635 0.032 Uiso 1 1 calc R U C10' C 0.3683(4) 0.9160(3) 0.42235(16) 0.0281(9) Uani 1 1 d . . H10' H 0.2994 0.9392 0.4264 0.034 Uiso 1 1 calc R U C11' C 0.4541(4) 0.9293(3) 0.45497(16) 0.0280(9) Uani 1 1 d . . H11' H 0.4405 0.9605 0.4804 0.034 Uiso 1 1 calc R U C12' C 0.5592(4) 0.8967(2) 0.44990(15) 0.0241(8) Uani 1 1 d . . H12' H 0.6160 0.9053 0.4715 0.029 Uiso 1 1 calc R U C13' C 0.5757(4) 0.8504(2) 0.41095(14) 0.0208(8) Uani 1 1 d . . C14' C 0.7131(4) 0.7201(3) 0.27616(15) 0.0259(9) Uani 1 1 d . . H14A H 0.6477 0.6881 0.2767 0.031 Uiso 1 1 calc R U H14B H 0.7746 0.6899 0.2646 0.031 Uiso 1 1 calc R U C15' C 0.6909(4) 0.7814(3) 0.23898(15) 0.0258(9) Uani 1 1 d . . H15' H 0.7620 0.8066 0.2327 0.031 Uiso 1 1 calc R U C16' C 0.6037(4) 0.8417(2) 0.24974(15) 0.0244(9) Uani 1 1 d . . H16' H 0.5983 0.8696 0.2203 0.029 Uiso 1 1 calc R U C18' C 0.7872(6) 0.8119(5) 0.1388(2) 0.0609(19) Uani 1 1 d . . H18D H 0.7944 0.8277 0.1068 0.091 Uiso 1 1 calc R U H18E H 0.8351 0.7698 0.1443 0.091 Uiso 1 1 calc R U H18F H 0.8082 0.8522 0.1592 0.091 Uiso 1 1 calc R U C19' C 0.6675(5) 0.7901(3) 0.14835(17) 0.0398(12) Uani 1 1 d . . H19C H 0.6391 0.7624 0.1217 0.048 Uiso 1 1 calc R U H19D H 0.6229 0.8351 0.1515 0.048 Uiso 1 1 calc R U C20' C 0.6530(5) 0.7424(3) 0.19284(16) 0.0322(10) Uani 1 1 d . . H20' H 0.6997 0.6978 0.1890 0.039 Uiso 1 1 calc R U C21' C 0.5318(5) 0.7155(3) 0.19809(15) 0.0327(10) Uani 1 1 d . . H21A H 0.5074 0.6947 0.1685 0.039 Uiso 1 1 calc R U H21B H 0.5298 0.6758 0.2212 0.039 Uiso 1 1 calc R U C22' C 0.6428(4) 0.9000(3) 0.28454(15) 0.0280(10) Uani 1 1 d . . C23' C 0.5828(6) 1.0040(3) 0.3297(2) 0.0468(14) Uani 1 1 d . . H23A H 0.6247 1.0420 0.3137 0.070 Uiso 1 1 calc R U H23B H 0.6264 0.9847 0.3552 0.070 Uiso 1 1 calc R U H23C H 0.5147 1.0250 0.3416 0.070 Uiso 1 1 calc R U C24' C 0.3379(5) 0.7440(3) 0.21494(17) 0.0360(11) Uani 1 1 d . . H24A H 0.3383 0.6976 0.2317 0.054 Uiso 1 1 calc R U H24B H 0.3095 0.7360 0.1839 0.054 Uiso 1 1 calc R U H24C H 0.2911 0.7792 0.2310 0.054 Uiso 1 1 calc R U O1* O 0.3607(3) 0.45336(18) 0.49199(13) 0.0324(7) Uani 1 1 d . . O2* O 0.2354(3) 0.54067(18) 0.46952(11) 0.0272(7) Uani 1 1 d . . N1* N 0.4554(3) 0.5208(2) 0.37525(13) 0.0246(7) Uani 1 1 d . . H1* H 0.4873 0.4802 0.3662 0.029 Uiso 1 1 calc R U N4* N 0.3789(3) 0.7099(2) 0.54220(12) 0.0220(7) Uani 1 1 d . . C2* C 0.4794(3) 0.5592(2) 0.41577(14) 0.0203(8) Uani 1 1 d . . C3* C 0.5647(3) 0.5259(2) 0.44838(14) 0.0187(8) Uani 1 1 d . . H3* H 0.5341 0.4782 0.4592 0.022 Uiso 1 1 calc R U C5* C 0.3519(3) 0.6593(2) 0.50306(14) 0.0206(8) Uani 1 1 d . . H5* H 0.2708 0.6618 0.4984 0.025 Uiso 1 1 calc R U C6* C 0.4074(4) 0.6813(2) 0.45570(14) 0.0216(8) Uani 1 1 d . . H6*A H 0.3667 0.7234 0.4428 0.026 Uiso 1 1 calc R U H6*B H 0.4830 0.6980 0.4621 0.026 Uiso 1 1 calc R U C7* C 0.4125(3) 0.6214(2) 0.41918(15) 0.0214(8) Uani 1 1 d . . C8* C 0.3409(3) 0.6202(3) 0.37845(14) 0.0215(8) Uani 1 1 d . . C9* C 0.2535(4) 0.6661(3) 0.36237(15) 0.0255(9) Uani 1 1 d . . H9* H 0.2317 0.7079 0.3794 0.031 Uiso 1 1 calc R U C10* C 0.2007(4) 0.6481(3) 0.32082(17) 0.0318(10) Uani 1 1 d . . H10* H 0.1411 0.6772 0.3105 0.038 Uiso 1 1 calc R U C11* C 0.2351(5) 0.5870(3) 0.29396(17) 0.0363(11) Uani 1 1 d . . H11* H 0.2007 0.5778 0.2653 0.044 Uiso 1 1 calc R U C12* C 0.3187(5) 0.5401(3) 0.30896(18) 0.0340(10) Uani 1 1 d . . H12* H 0.3395 0.4983 0.2917 0.041 Uiso 1 1 calc R U C13* C 0.3716(4) 0.5579(2) 0.35148(15) 0.0246(9) Uani 1 1 d . . C14* C 0.5891(4) 0.5724(2) 0.49238(14) 0.0226(8) Uani 1 1 d . . H14C H 0.5962 0.6243 0.4830 0.027 Uiso 1 1 calc R U H14D H 0.6611 0.5569 0.5047 0.027 Uiso 1 1 calc R U C15* C 0.5030(4) 0.5683(2) 0.53265(15) 0.0242(8) Uani 1 1 d . . H15* H 0.5100 0.5188 0.5470 0.029 Uiso 1 1 calc R U C16* C 0.3788(4) 0.5799(2) 0.52056(14) 0.0206(8) Uani 1 1 d . . H16* H 0.3406 0.5766 0.5508 0.025 Uiso 1 1 calc R U C18* C 0.5391(5) 0.6517(4) 0.65914(18) 0.0449(14) Uani 1 1 d . . H18G H 0.5275 0.7040 0.6534 0.067 Uiso 1 1 calc R U H18H H 0.6178 0.6415 0.6606 0.067 Uiso 1 1 calc R U H18I H 0.5048 0.6381 0.6883 0.067 Uiso 1 1 calc R U C19* C 0.4868(4) 0.6065(3) 0.61958(16) 0.0325(10) Uani 1 1 d . . H19E H 0.4066 0.6145 0.6197 0.039 Uiso 1 1 calc R U H19F H 0.5001 0.5538 0.6253 0.039 Uiso 1 1 calc R U C20* C 0.5337(4) 0.6273(3) 0.57089(14) 0.0259(9) Uani 1 1 d . . H20* H 0.6154 0.6275 0.5736 0.031 Uiso 1 1 calc R U C21* C 0.4986(4) 0.7061(3) 0.55594(15) 0.0252(9) Uani 1 1 d . . H21C H 0.5118 0.7404 0.5816 0.030 Uiso 1 1 calc R U H21D H 0.5444 0.7219 0.5297 0.030 Uiso 1 1 calc R U C22* C 0.3275(4) 0.5174(2) 0.49179(16) 0.0257(9) Uani 1 1 d . . C23* C 0.1830(5) 0.4863(3) 0.43893(19) 0.0434(13) Uani 1 1 d . . H23D H 0.2308 0.4768 0.4126 0.065 Uiso 1 1 calc R U H23E H 0.1126 0.5054 0.4281 0.065 Uiso 1 1 calc R U H23F H 0.1710 0.4406 0.4558 0.065 Uiso 1 1 calc R U C24* C 0.3494(4) 0.7871(3) 0.53042(17) 0.0309(10) Uani 1 1 d . . H24D H 0.3929 0.8033 0.5041 0.046 Uiso 1 1 calc R U H24E H 0.3646 0.8189 0.5568 0.046 Uiso 1 1 calc R U H24F H 0.2714 0.7898 0.5227 0.046 Uiso 1 1 calc R U Cl1 Cl 0.8486(2) 0.06739(13) 0.34217(9) 0.0789(6) Uani 1 1 d . . Cl2 Cl 0.9594(2) 0.19487(14) 0.30093(8) 0.0788(6) Uani 1 1 d . . Cl3 Cl 1.0460(2) 0.12744(15) 0.38645(10) 0.0886(7) Uani 1 1 d . . C1C C 0.9249(7) 0.1454(5) 0.3541(3) 0.067(2) Uani 1 1 d . . H1C H 0.8777 0.1785 0.3730 0.080 Uiso 1 1 calc R U O1W O 0.5853(4) 0.4018(3) 0.33938(16) 0.0488(11) Uani 1 1 d G . H1WA H 0.6143 0.4297 0.3185 0.073 Uiso 1 1 d G U H1WB H 0.5651 0.3608 0.3271 0.073 Uiso 1 1 d G U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0185(16) 0.0203(15) 0.0211(16) -0.0001(14) 0.0051(13) -0.0005(13) N4 0.0209(17) 0.0260(17) 0.042(2) 0.0066(17) 0.0041(16) 0.0026(15) C2 0.0238(19) 0.0226(19) 0.0173(17) -0.0003(15) 0.0017(15) 0.0037(16) C3 0.030(2) 0.043(3) 0.045(3) 0.014(2) -0.006(2) 0.000(2) C5 0.028(2) 0.027(2) 0.037(2) 0.003(2) 0.0124(19) 0.0051(18) C6 0.019(2) 0.028(2) 0.035(2) 0.0059(18) 0.0062(17) 0.0029(17) C7 0.0216(19) 0.0215(18) 0.027(2) 0.0049(17) 0.0090(16) -0.0003(16) C8 0.023(2) 0.0211(18) 0.026(2) -0.0023(17) 0.0001(16) 0.0006(16) C9 0.024(2) 0.029(2) 0.028(2) 0.0005(19) 0.0069(17) 0.0017(17) C10 0.025(2) 0.027(2) 0.029(2) 0.0003(18) 0.0051(17) -0.0016(17) C11 0.0204(18) 0.0227(19) 0.0202(18) -0.0003(16) -0.0003(15) -0.0022(16) C12 0.0221(19) 0.0218(18) 0.0176(17) 0.0003(16) 0.0006(15) 0.0008(15) C13 0.0221(19) 0.0197(18) 0.0186(17) -0.0028(16) 0.0025(15) -0.0025(15) C14 0.047(3) 0.036(2) 0.022(2) 0.0069(19) -0.0111(19) -0.007(2) C15 0.030(2) 0.032(2) 0.023(2) 0.0041(19) -0.0001(17) -0.0016(18) C16 0.027(2) 0.0201(18) 0.030(2) 0.0024(18) 0.0074(17) 0.0024(17) C17 0.056(3) 0.033(2) 0.023(2) 0.000(2) -0.004(2) -0.009(2) C18 0.045(3) 0.030(2) 0.033(2) -0.005(2) 0.002(2) -0.011(2) C19 0.037(2) 0.024(2) 0.027(2) -0.0009(18) 0.0026(18) -0.0008(18) C20 0.023(2) 0.0241(19) 0.0244(19) -0.0002(17) -0.0003(16) -0.0010(16) C21 0.022(2) 0.0225(19) 0.0227(19) 0.0015(17) 0.0007(15) 0.0008(15) O1' 0.0390(19) 0.0325(17) 0.0319(16) 0.0039(14) -0.0084(15) -0.0115(15) O2' 0.0442(19) 0.0255(15) 0.0251(15) -0.0011(13) 0.0010(14) -0.0039(14) N1' 0.0208(16) 0.0216(15) 0.0204(16) -0.0051(14) -0.0037(13) 0.0008(13) N4' 0.038(2) 0.034(2) 0.0172(16) 0.0017(15) -0.0052(15) -0.0120(17) C2' 0.026(2) 0.0196(17) 0.0157(17) 0.0015(15) 0.0003(15) -0.0005(15) C3' 0.025(2) 0.0210(18) 0.0206(18) 0.0006(16) 0.0028(16) -0.0046(16) C5' 0.031(2) 0.030(2) 0.0169(18) 0.0009(18) -0.0017(16) -0.0057(18) C6' 0.030(2) 0.027(2) 0.0193(19) -0.0005(17) -0.0008(16) -0.0070(17) C7' 0.025(2) 0.0226(18) 0.0160(17) 0.0028(15) 0.0006(15) -0.0032(16) C8' 0.024(2) 0.0264(19) 0.0174(17) 0.0046(16) 0.0039(15) -0.0022(16) C9' 0.022(2) 0.029(2) 0.029(2) 0.0056(19) -0.0032(17) -0.0013(17) C10' 0.029(2) 0.028(2) 0.027(2) 0.0053(18) 0.0040(18) 0.0020(18) C11' 0.034(2) 0.024(2) 0.026(2) -0.0015(17) 0.0059(18) 0.0005(18) C12' 0.028(2) 0.025(2) 0.0192(18) -0.0014(16) 0.0007(16) -0.0019(17) C13' 0.023(2) 0.0233(18) 0.0160(17) 0.0013(16) 0.0003(15) -0.0023(15) C14' 0.033(2) 0.027(2) 0.0170(18) 0.0003(17) 0.0030(16) 0.0010(18) C15' 0.033(2) 0.029(2) 0.0163(18) 0.0019(17) 0.0029(16) -0.0030(18) C16' 0.030(2) 0.0252(19) 0.0183(18) 0.0026(17) 0.0004(16) -0.0076(17) C18' 0.060(4) 0.086(5) 0.037(3) 0.029(3) 0.015(3) 0.005(4) C19' 0.050(3) 0.048(3) 0.021(2) 0.004(2) 0.004(2) 0.001(3) C20' 0.045(3) 0.032(2) 0.020(2) -0.0002(19) 0.0012(19) -0.001(2) C21' 0.047(3) 0.037(2) 0.0150(18) -0.0048(18) 0.0018(18) -0.008(2) C22' 0.041(3) 0.024(2) 0.0190(19) 0.0055(17) -0.0016(18) -0.0073(18) C23' 0.078(4) 0.028(2) 0.034(3) -0.005(2) -0.003(3) -0.007(3) C24' 0.039(3) 0.044(3) 0.026(2) 0.001(2) -0.0065(19) -0.015(2) O1* 0.0335(17) 0.0245(15) 0.0394(18) 0.0005(14) 0.0116(14) -0.0037(13) O2* 0.0263(15) 0.0293(15) 0.0259(15) -0.0024(13) 0.0028(12) -0.0068(13) N1* 0.0268(18) 0.0247(17) 0.0221(17) -0.0052(14) -0.0004(14) 0.0006(14) N4* 0.0244(17) 0.0224(16) 0.0193(15) -0.0019(14) 0.0028(13) 0.0030(13) C2* 0.0219(19) 0.0236(18) 0.0156(17) 0.0037(16) 0.0011(15) 0.0009(15) C3* 0.0172(18) 0.0218(18) 0.0170(17) -0.0016(15) 0.0040(14) 0.0013(14) C5* 0.0201(18) 0.0217(18) 0.0198(18) -0.0019(16) 0.0038(15) -0.0032(15) C6* 0.029(2) 0.0189(18) 0.0169(17) 0.0024(16) 0.0027(15) 0.0001(16) C7* 0.0195(18) 0.0234(19) 0.0214(19) 0.0026(17) 0.0033(15) -0.0009(15) C8* 0.0206(18) 0.030(2) 0.0136(16) -0.0004(16) 0.0013(15) -0.0018(16) C9* 0.024(2) 0.030(2) 0.0229(19) 0.0051(18) 0.0044(16) 0.0046(17) C10* 0.027(2) 0.041(3) 0.028(2) 0.006(2) -0.0036(18) 0.0006(19) C11* 0.037(3) 0.048(3) 0.024(2) 0.000(2) -0.008(2) -0.004(2) C12* 0.040(3) 0.036(2) 0.026(2) -0.006(2) -0.005(2) -0.003(2) C13* 0.030(2) 0.0246(19) 0.0191(18) 0.0008(17) 0.0023(17) 0.0018(17) C14* 0.0222(19) 0.027(2) 0.0181(18) -0.0049(17) -0.0007(15) 0.0022(16) C15* 0.028(2) 0.0244(19) 0.0199(18) 0.0007(17) 0.0058(16) 0.0051(17) C16* 0.0235(19) 0.0224(19) 0.0160(17) 0.0023(16) 0.0067(15) -0.0011(15) C18* 0.046(3) 0.066(4) 0.023(2) -0.008(2) -0.005(2) 0.017(3) C19* 0.039(3) 0.040(3) 0.0183(19) -0.0004(19) 0.0017(18) 0.006(2) C20* 0.026(2) 0.035(2) 0.0169(18) -0.0023(18) -0.0025(16) 0.0039(18) C21* 0.026(2) 0.031(2) 0.0195(18) -0.0046(17) 0.0010(16) -0.0015(17) C22* 0.027(2) 0.026(2) 0.024(2) 0.0004(17) 0.0105(17) -0.0070(17) C23* 0.054(3) 0.044(3) 0.033(3) -0.007(2) 0.000(2) -0.027(3) C24* 0.040(3) 0.023(2) 0.029(2) -0.0006(18) 0.008(2) 0.0018(19) Cl1 0.0735(13) 0.0671(11) 0.0960(16) -0.0091(11) -0.0144(11) -0.0052(10) Cl2 0.0900(15) 0.0828(13) 0.0637(11) -0.0033(10) -0.0118(10) -0.0053(11) Cl3 0.0874(15) 0.0831(14) 0.0952(16) 0.0039(13) -0.0263(13) -0.0032(12) C1C 0.054(4) 0.069(5) 0.077(5) -0.009(4) 0.000(4) 0.007(3) O1W 0.044(2) 0.052(2) 0.051(2) -0.029(2) -0.0193(19) 0.0180(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 0.0492 0.0322 '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 C13 N1 C2 108.8(3) C13 N1 C3* 124.8(3) C2 N1 C3* 124.8(3) C3 N4 C5 115.8(4) C3 N4 C21 113.7(4) C5 N4 C21 116.4(4) C7 C2 N1 109.2(4) C7 C2 C16 127.4(4) N1 C2 C16 123.3(4) N4 C3 C14 108.1(4) N4 C3 H3A 110.1 C14 C3 H3A 110.1 N4 C3 H3B 110.1 C14 C3 H3B 110.1 H3A C3 H3B 108.4 N4 C5 C6 117.6(4) N4 C5 H5A 107.9 C6 C5 H5A 107.9 N4 C5 H5B 107.9 C6 C5 H5B 107.9 H5A C5 H5B 107.2 C7 C6 C5 115.0(4) C7 C6 H6A 108.5 C5 C6 H6A 108.5 C7 C6 H6B 108.5 C5 C6 H6B 108.5 H6A C6 H6B 107.5 C2 C7 C8 106.7(4) C2 C7 C6 127.9(4) C8 C7 C6 125.4(4) C9 C8 C13 118.6(4) C9 C8 C7 133.8(4) C13 C8 C7 107.6(4) C10 C9 C8 119.2(4) C10 C9 H9 120.4 C8 C9 H9 120.4 C9 C10 C11 121.6(4) C9 C10 H10 119.2 C11 C10 H10 119.2 C12 C11 C10 119.6(4) C12 C11 C3' 120.7(4) C10 C11 C3' 119.5(4) C11 C12 C13 118.9(4) C11 C12 H12 120.6 C13 C12 H12 120.6 N1 C13 C12 130.1(4) N1 C13 C8 107.7(4) C12 C13 C8 122.1(4) C17 C14 C15 111.2(5) C17 C14 C3 109.3(4) C15 C14 C3 108.4(4) C17 C14 H14 109.3 C15 C14 H14 109.3 C3 C14 H14 109.3 C14 C15 C20 108.3(4) C14 C15 H15A 110.0 C20 C15 H15A 110.0 C14 C15 H15B 110.0 C20 C15 H15B 110.0 H15A C15 H15B 108.4 C2 C16 C21 113.9(4) C2 C16 C17 110.9(4) C21 C16 C17 105.9(4) C2 C16 H16 108.6 C21 C16 H16 108.6 C17 C16 H16 108.6 C14 C17 C16 108.7(4) C14 C17 H17A 109.9 C16 C17 H17A 109.9 C14 C17 H17B 109.9 C16 C17 H17B 109.9 H17A C17 H17B 108.3 C19 C18 H18A 109.5 C19 C18 H18B 109.5 H18A C18 H18B 109.5 C19 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C18 C19 C20 112.4(4) C18 C19 H19A 109.1 C20 C19 H19A 109.1 C18 C19 H19B 109.1 C20 C19 H19B 109.1 H19A C19 H19B 107.8 C19 C20 C21 111.7(4) C19 C20 C15 111.8(4) C21 C20 C15 107.5(4) C19 C20 H20 108.6 C21 C20 H20 108.6 C15 C20 H20 108.6 N4 C21 C20 108.6(3) N4 C21 C16 113.5(4) C20 C21 C16 108.4(3) N4 C21 H21 108.7 C20 C21 H21 108.7 C16 C21 H21 108.7 C22' O2' C23' 116.4(4) C13' N1' C2' 109.2(3) C13' N1' H1' 125.4 C2' N1' H1' 125.4 C21' N4' C24' 111.1(4) C21' N4' C5' 113.3(4) C24' N4' C5' 110.7(4) N1' C2' C7' 109.0(4) N1' C2' C3' 118.8(4) C7' C2' C3' 132.3(4) C2' C3' C11 111.8(3) C2' C3' C14' 114.3(4) C11 C3' C14' 107.6(3) C2' C3' H3' 107.7 C11 C3' H3' 107.7 C14' C3' H3' 107.7 N4' C5' C16' 106.4(3) N4' C5' C6' 113.9(4) C16' C5' C6' 114.3(4) N4' C5' H5' 107.3 C16' C5' H5' 107.3 C6' C5' H5' 107.3 C7' C6' C5' 113.6(4) C7' C6' H6'A 108.8 C5' C6' H6'A 108.8 C7' C6' H6'B 108.8 C5' C6' H6'B 108.8 H6'A C6' H6'B 107.7 C2' C7' C8' 106.8(4) C2' C7' C6' 128.9(4) C8' C7' C6' 124.2(4) C9' C8' C13' 119.5(4) C9' C8' C7' 132.9(4) C13' C8' C7' 107.4(4) C10' C9' C8' 118.8(4) C10' C9' H9' 120.6 C8' C9' H9' 120.6 C9' C10' C11' 121.5(4) C9' C10' H10' 119.2 C11' C10' H10' 119.2 C12' C11' C10' 121.2(4) C12' C11' H11' 119.4 C10' C11' H11' 119.4 C11' C12' C13' 117.2(4) C11' C12' H12' 121.4 C13' C12' H12' 121.4 N1' C13' C12' 130.6(4) N1' C13' C8' 107.7(4) C12' C13' C8' 121.7(4) C3' C14' C15' 121.5(4) C3' C14' H14A 107.0 C15' C14' H14A 107.0 C3' C14' H14B 107.0 C15' C14' H14B 107.0 H14A C14' H14B 106.7 C16' C15' C14' 118.6(4) C16' C15' C20' 106.7(4) C14' C15' C20' 108.2(4) C16' C15' H15' 107.7 C14' C15' H15' 107.7 C20' C15' H15' 107.7 C22' C16' C15' 114.0(4) C22' C16' C5' 116.3(4) C15' C16' C5' 114.1(4) C22' C16' H16' 103.4 C15' C16' H16' 103.4 C5' C16' H16' 103.4 C19' C18' H18D 109.5 C19' C18' H18E 109.5 H18D C18' H18E 109.5 C19' C18' H18F 109.5 H18D C18' H18F 109.5 H18E C18' H18F 109.5 C18' C19' C20' 113.6(5) C18' C19' H19C 108.8 C20' C19' H19C 108.8 C18' C19' H19D 108.8 C20' C19' H19D 108.8 H19C C19' H19D 107.7 C21' C20' C19' 111.2(4) C21' C20' C15' 109.4(4) C19' C20' C15' 114.5(4) C21' C20' H20' 107.1 C19' C20' H20' 107.1 C15' C20' H20' 107.1 N4' C21' C20' 114.3(4) N4' C21' H21A 108.7 C20' C21' H21A 108.7 N4' C21' H21B 108.7 C20' C21' H21B 108.7 H21A C21' H21B 107.6 O1' C22' O2' 123.9(4) O1' C22' C16' 125.2(5) O2' C22' C16' 110.3(4) O2' C23' H23A 109.5 O2' C23' H23B 109.5 H23A C23' H23B 109.5 O2' C23' H23C 109.5 H23A C23' H23C 109.5 H23B C23' H23C 109.5 N4' C24' H24A 109.5 N4' C24' H24B 109.5 H24A C24' H24B 109.5 N4' C24' H24C 109.5 H24A C24' H24C 109.5 H24B C24' H24C 109.5 C22* O2* C23* 115.6(4) C2* N1* C13* 108.9(4) C2* N1* H1* 125.6 C13* N1* H1* 125.6 C24* N4* C5* 110.7(3) C24* N4* C21* 109.6(4) C5* N4* C21* 112.5(3) C7* C2* N1* 110.1(4) C7* C2* C3* 132.2(4) N1* C2* C3* 117.7(4) N1 C3* C2* 110.8(3) N1 C3* C14* 110.5(3) C2* C3* C14* 114.9(3) N1 C3* H3* 106.7 C2* C3* H3* 106.7 C14* C3* H3* 106.7 N4* C5* C16* 106.0(3) N4* C5* C6* 114.2(3) C16* C5* C6* 115.2(3) N4* C5* H5* 107.0 C16* C5* H5* 107.0 C6* C5* H5* 107.0 C7* C6* C5* 116.2(3) C7* C6* H6*A 108.2 C5* C6* H6*A 108.2 C7* C6* H6*B 108.2 C5* C6* H6*B 108.2 H6*A C6* H6*B 107.4 C2* C7* C8* 106.0(4) C2* C7* C6* 130.8(4) C8* C7* C6* 123.1(4) C13* C8* C9* 118.6(4) C13* C8* C7* 107.4(4) C9* C8* C7* 134.0(4) C10* C9* C8* 118.9(4) C10* C9* H9* 120.5 C8* C9* H9* 120.5 C9* C10* C11* 121.2(5) C9* C10* H10* 119.4 C11* C10* H10* 119.4 C12* C11* C10* 121.4(5) C12* C11* H11* 119.3 C10* C11* H11* 119.3 C11* C12* C13* 117.3(5) C11* C12* H12* 121.4 C13* C12* H12* 121.4 N1* C13* C8* 107.6(4) N1* C13* C12* 129.9(4) C8* C13* C12* 122.5(4) C3* C14* C15* 117.1(4) C3* C14* H14C 108.0 C15* C14* H14C 108.0 C3* C14* H14D 108.0 C15* C14* H14D 108.0 H14C C14* H14D 107.3 C16* C15* C14* 118.1(3) C16* C15* C20* 107.0(3) C14* C15* C20* 109.3(4) C16* C15* H15* 107.3 C14* C15* H15* 107.3 C20* C15* H15* 107.3 C22* C16* C15* 114.3(4) C22* C16* C5* 114.9(4) C15* C16* C5* 113.5(3) C22* C16* H16* 104.1 C15* C16* H16* 104.1 C5* C16* H16* 104.1 C19* C18* H18G 109.5 C19* C18* H18H 109.5 H18G C18* H18H 109.5 C19* C18* H18I 109.5 H18G C18* H18I 109.5 H18H C18* H18I 109.5 C18* C19* C20* 112.9(5) C18* C19* H19E 109.0 C20* C19* H19E 109.0 C18* C19* H19F 109.0 C20* C19* H19F 109.0 H19E C19* H19F 107.8 C21* C20* C19* 111.9(4) C21* C20* C15* 111.3(3) C19* C20* C15* 112.4(4) C21* C20* H20* 107.0 C19* C20* H20* 107.0 C15* C20* H20* 107.0 N4* C21* C20* 112.3(4) N4* C21* H21C 109.1 C20* C21* H21C 109.1 N4* C21* H21D 109.1 C20* C21* H21D 109.1 H21C C21* H21D 107.9 O1* C22* O2* 124.5(4) O1* C22* C16* 124.2(4) O2* C22* C16* 111.1(4) O2* C23* H23D 109.5 O2* C23* H23E 109.5 H23D C23* H23E 109.5 O2* C23* H23F 109.5 H23D C23* H23F 109.5 H23E C23* H23F 109.5 N4* C24* H24D 109.5 N4* C24* H24E 109.5 H24D C24* H24E 109.5 N4* C24* H24F 109.5 H24D C24* H24F 109.5 H24E C24* H24F 109.5 Cl1 C1C Cl3 113.5(5) Cl1 C1C Cl2 110.9(5) Cl3 C1C Cl2 110.2(5) Cl1 C1C H1C 107.3 Cl3 C1C H1C 107.3 Cl2 C1C H1C 107.3 H1WA O1W H1WB 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C13 1.390(5) N1 C2 1.395(5) N1 C3* 1.468(5) N4 C3 1.445(7) N4 C5 1.456(6) N4 C21 1.458(5) C2 C7 1.385(6) C2 C16 1.487(6) C3 C14 1.559(8) C3 H3A 0.9700 C3 H3B 0.9700 C5 C6 1.537(7) C5 H5A 0.9700 C5 H5B 0.9700 C6 C7 1.492(6) C6 H6A 0.9700 C6 H6B 0.9700 C7 C8 1.439(6) C8 C9 1.402(6) C8 C13 1.409(6) C9 C10 1.390(7) C9 H9 0.9300 C10 C11 1.409(6) C10 H10 0.9300 C11 C12 1.389(6) C11 C3' 1.514(6) C12 C13 1.392(6) C12 H12 0.9300 C14 C17 1.511(7) C14 C15 1.536(7) C14 H14 0.9800 C15 C20 1.576(6) C15 H15A 0.9700 C15 H15B 0.9700 C16 C21 1.547(6) C16 C17 1.594(7) C16 H16 0.9800 C17 H17A 0.9700 C17 H17B 0.9700 C18 C19 1.529(7) C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C19 C20 1.529(6) C19 H19A 0.9700 C19 H19B 0.9700 C20 C21 1.533(6) C20 H20 0.9800 C21 H21 0.9800 O1' C22' 1.200(7) O2' C22' 1.347(6) O2' C23' 1.447(6) N1' C13' 1.386(5) N1' C2' 1.393(5) N1' H1' 0.8600 N4' C21' 1.460(7) N4' C24' 1.479(6) N4' C5' 1.492(5) C2' C7' 1.393(6) C2' C3' 1.499(6) C3' C14' 1.538(6) C3' H3' 0.9800 C5' C16' 1.535(6) C5' C6' 1.549(6) C5' H5' 0.9800 C6' C7' 1.491(6) C6' H6'A 0.9700 C6' H6'B 0.9700 C7' C8' 1.440(6) C8' C9' 1.406(6) C8' C13' 1.416(6) C9' C10' 1.370(7) C9' H9' 0.9300 C10' C11' 1.406(7) C10' H10' 0.9300 C11' C12' 1.393(7) C11' H11' 0.9300 C12' C13' 1.401(6) C12' H12' 0.9300 C14' C15' 1.550(6) C14' H14A 0.9700 C14' H14B 0.9700 C15' C16' 1.532(7) C15' C20' 1.558(6) C15' H15' 0.9800 C16' C22' 1.516(6) C16' H16' 0.9800 C18' C19' 1.508(9) C18' H18D 0.9600 C18' H18E 0.9600 C18' H18F 0.9600 C19' C20' 1.541(7) C19' H19C 0.9700 C19' H19D 0.9700 C20' C21' 1.534(7) C20' H20' 0.9800 C21' H21A 0.9700 C21' H21B 0.9700 C23' H23A 0.9600 C23' H23B 0.9600 C23' H23C 0.9600 C24' H24A 0.9600 C24' H24B 0.9600 C24' H24C 0.9600 O1* C22* 1.212(6) O2* C22* 1.339(6) O2* C23* 1.450(6) N1* C2* 1.376(5) N1* C13* 1.381(6) N1* H1* 0.8600 N4* C24* 1.466(6) N4* C5* 1.474(5) N4* C21* 1.486(6) C2* C7* 1.374(6) C2* C3* 1.504(6) C3* C14* 1.535(6) C3* H3* 0.9800 C5* C16* 1.542(6) C5* C6* 1.557(5) C5* H5* 0.9800 C6* C7* 1.497(6) C6* H6*A 0.9700 C6* H6*B 0.9700 C7* C8* 1.445(6) C8* C13* 1.404(6) C8* C9* 1.406(6) C9* C10* 1.382(7) C9* H9* 0.9300 C10* C11* 1.399(8) C10* H10* 0.9300 C11* C12* 1.374(8) C11* H11* 0.9300 C12* C13* 1.405(6) C12* H12* 0.9300 C14* C15* 1.545(6) C14* H14C 0.9700 C14* H14D 0.9700 C15* C16* 1.539(6) C15* C20* 1.563(6) C15* H15* 0.9800 C16* C22* 1.518(6) C16* H16* 0.9800 C18* C19* 1.524(7) C18* H18G 0.9600 C18* H18H 0.9600 C18* H18I 0.9600 C19* C20* 1.545(6) C19* H19E 0.9700 C19* H19F 0.9700 C20* C21* 1.533(6) C20* H20* 0.9800 C21* H21C 0.9700 C21* H21D 0.9700 C23* H23D 0.9600 C23* H23E 0.9600 C23* H23F 0.9600 C24* H24D 0.9600 C24* H24E 0.9600 C24* H24F 0.9600 Cl1 C1C 1.703(9) Cl2 C1C 1.805(10) Cl3 C1C 1.748(9) C1C H1C 0.9800 O1W H1WA 0.8502 O1W H1WB 0.8489 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C13 N1 C2 C7 0.1(5) C3* N1 C2 C7 -165.7(4) C13 N1 C2 C16 -177.0(4) C3* N1 C2 C16 17.1(6) C5 N4 C3 C14 132.8(4) C21 N4 C3 C14 -5.8(6) C3 N4 C5 C6 -65.8(6) C21 N4 C5 C6 71.7(6) N4 C5 C6 C7 -63.8(6) N1 C2 C7 C8 0.1(5) C16 C2 C7 C8 177.1(4) N1 C2 C7 C6 -179.4(4) C16 C2 C7 C6 -2.4(8) C5 C6 C7 C2 46.5(7) C5 C6 C7 C8 -132.9(5) C2 C7 C8 C9 179.8(5) C6 C7 C8 C9 -0.6(8) C2 C7 C8 C13 -0.3(5) C6 C7 C8 C13 179.3(4) C13 C8 C9 C10 -2.3(7) C7 C8 C9 C10 177.6(5) C8 C9 C10 C11 0.2(7) C9 C10 C11 C12 1.3(7) C9 C10 C11 C3' -173.3(4) C10 C11 C12 C13 -0.6(6) C3' C11 C12 C13 173.9(4) C2 N1 C13 C12 176.7(4) C3* N1 C13 C12 -17.5(7) C2 N1 C13 C8 -0.2(5) C3* N1 C13 C8 165.6(4) C11 C12 C13 N1 -178.1(4) C11 C12 C13 C8 -1.5(6) C9 C8 C13 N1 -179.8(4) C7 C8 C13 N1 0.3(5) C9 C8 C13 C12 3.0(6) C7 C8 C13 C12 -176.9(4) N4 C3 C14 C17 -57.3(6) N4 C3 C14 C15 64.0(5) C17 C14 C15 C20 65.2(5) C3 C14 C15 C20 -54.9(5) C7 C2 C16 C21 -47.8(6) N1 C2 C16 C21 128.8(4) C7 C2 C16 C17 71.6(6) N1 C2 C16 C17 -111.8(5) C15 C14 C17 C16 -53.6(6) C3 C14 C17 C16 66.0(5) C2 C16 C17 C14 -136.4(4) C21 C16 C17 C14 -12.3(5) C18 C19 C20 C21 -165.0(4) C18 C19 C20 C15 74.6(5) C14 C15 C20 C19 116.4(4) C14 C15 C20 C21 -6.4(5) C3 N4 C21 C20 -58.4(5) C5 N4 C21 C20 163.2(4) C3 N4 C21 C16 62.3(5) C5 N4 C21 C16 -76.0(5) C19 C20 C21 N4 -58.7(5) C15 C20 C21 N4 64.2(4) C19 C20 C21 C16 177.4(4) C15 C20 C21 C16 -59.7(4) C2 C16 C21 N4 72.2(5) C17 C16 C21 N4 -49.9(5) C2 C16 C21 C20 -166.9(4) C17 C16 C21 C20 70.9(4) C13' N1' C2' C7' -2.2(5) C13' N1' C2' C3' 177.3(3) N1' C2' C3' C11 72.4(5) C7' C2' C3' C11 -108.2(5) N1' C2' C3' C14' -165.1(4) C7' C2' C3' C14' 14.2(6) C12 C11 C3' C2' 28.6(5) C10 C11 C3' C2' -156.8(4) C12 C11 C3' C14' -97.6(4) C10 C11 C3' C14' 77.0(5) C21' N4' C5' C16' 55.9(5) C24' N4' C5' C16' -178.6(4) C21' N4' C5' C6' -70.9(5) C24' N4' C5' C6' 54.5(5) N4' C5' C6' C7' 161.2(4) C16' C5' C6' C7' 38.6(5) N1' C2' C7' C8' 2.4(5) C3' C2' C7' C8' -177.0(4) N1' C2' C7' C6' 179.1(4) C3' C2' C7' C6' -0.3(8) C5' C6' C7' C2' -80.6(6) C5' C6' C7' C8' 95.5(5) C2' C7' C8' C9' 172.5(5) C6' C7' C8' C9' -4.4(8) C2' C7' C8' C13' -1.7(5) C6' C7' C8' C13' -178.6(4) C13' C8' C9' C10' -1.3(6) C7' C8' C9' C10' -175.0(4) C8' C9' C10' C11' -0.4(7) C9' C10' C11' C12' 1.0(7) C10' C11' C12' C13' 0.2(7) C2' N1' C13' C12' -175.8(4) C2' N1' C13' C8' 1.0(5) C11' C12' C13' N1' 174.6(4) C11' C12' C13' C8' -1.9(6) C9' C8' C13' N1' -174.7(4) C7' C8' C13' N1' 0.4(5) C9' C8' C13' C12' 2.4(6) C7' C8' C13' C12' 177.6(4) C2' C3' C14' C15' 63.8(5) C11 C3' C14' C15' -171.4(4) C3' C14' C15' C16' -52.1(6) C3' C14' C15' C20' -173.6(4) C14' C15' C16' C22' 74.9(5) C20' C15' C16' C22' -162.8(4) C14' C15' C16' C5' -62.0(5) C20' C15' C16' C5' 60.2(4) N4' C5' C16' C22' 163.8(4) C6' C5' C16' C22' -69.6(5) N4' C5' C16' C15' -60.3(5) C6' C5' C16' C15' 66.4(5) C18' C19' C20' C21' -174.4(5) C18' C19' C20' C15' 60.9(7) C16' C15' C20' C21' -53.5(5) C14' C15' C20' C21' 75.1(5) C16' C15' C20' C19' 72.1(5) C14' C15' C20' C19' -159.3(4) C24' N4' C21' C20' 178.2(4) C5' N4' C21' C20' -56.6(5) C19' C20' C21' N4' -73.2(5) C15' C20' C21' N4' 54.3(5) C23' O2' C22' O1' -6.5(6) C23' O2' C22' C16' -178.3(4) C15' C16' C22' O1' 17.3(6) C5' C16' C22' O1' 153.3(4) C15' C16' C22' O2' -170.9(3) C5' C16' C22' O2' -34.9(5) C13* N1* C2* C7* 0.0(5) C13* N1* C2* C3* 176.8(4) C13 N1 C3* C2* 54.7(5) C2 N1 C3* C2* -141.7(4) C13 N1 C3* C14* -73.9(5) C2 N1 C3* C14* 89.7(5) C7* C2* C3* N1 -131.4(5) N1* C2* C3* N1 52.7(5) C7* C2* C3* C14* -5.2(6) N1* C2* C3* C14* 178.8(4) C24* N4* C5* C16* -176.3(4) C21* N4* C5* C16* 60.7(4) C24* N4* C5* C6* 55.8(5) C21* N4* C5* C6* -67.2(5) N4* C5* C6* C7* 161.9(4) C16* C5* C6* C7* 38.9(5) N1* C2* C7* C8* 1.3(5) C3* C2* C7* C8* -174.9(4) N1* C2* C7* C6* -178.9(4) C3* C2* C7* C6* 5.0(8) C5* C6* C7* C2* -74.3(6) C5* C6* C7* C8* 105.5(5) C2* C7* C8* C13* -2.1(5) C6* C7* C8* C13* 178.0(4) C2* C7* C8* C9* 177.9(5) C6* C7* C8* C9* -2.0(7) C13* C8* C9* C10* 0.3(6) C7* C8* C9* C10* -179.6(5) C8* C9* C10* C11* -2.2(7) C9* C10* C11* C12* 3.5(8) C10* C11* C12* C13* -2.7(8) C2* N1* C13* C8* -1.3(5) C2* N1* C13* C12* -179.4(5) C9* C8* C13* N1* -177.8(4) C7* C8* C13* N1* 2.1(5) C9* C8* C13* C12* 0.4(7) C7* C8* C13* C12* -179.7(4) C11* C12* C13* N1* 178.6(5) C11* C12* C13* C8* 0.7(7) N1 C3* C14* C15* -155.4(3) C2* C3* C14* C15* 78.2(5) C3* C14* C15* C16* -49.6(5) C3* C14* C15* C20* -172.2(4) C14* C15* C16* C22* 68.7(5) C20* C15* C16* C22* -167.6(3) C14* C15* C16* C5* -65.7(5) C20* C15* C16* C5* 58.0(4) N4* C5* C16* C22* 163.4(3) C6* C5* C16* C22* -69.3(5) N4* C5* C16* C15* -62.4(4) C6* C5* C16* C15* 64.9(5) C18* C19* C20* C21* -68.3(5) C18* C19* C20* C15* 165.7(4) C16* C15* C20* C21* -51.3(4) C14* C15* C20* C21* 77.6(4) C16* C15* C20* C19* 75.1(4) C14* C15* C20* C19* -156.0(4) C24* N4* C21* C20* 177.4(3) C5* N4* C21* C20* -59.0(4) C19* C20* C21* N4* -73.6(5) C15* C20* C21* N4* 53.1(5) C23* O2* C22* O1* -8.7(6) C23* O2* C22* C16* 176.8(4) C15* C16* C22* O1* 26.3(6) C5* C16* C22* O1* 160.0(4) C15* C16* C22* O2* -159.2(3) C5* C16* C22* O2* -25.4(5)