#------------------------------------------------------------------------------ #$Date: 2021-10-07 02:13:32 +0300 (Thu, 07 Oct 2021) $ #$Revision: 269807 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708527.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_7708527 loop_ _publ_author_name 'Ingram, Nicole E.' 'Jordan, Brian J.' 'Donnadieu, Bruno' 'Creutz, Sidney E.' _publ_section_title ; Barium and titanium dithiocarbamates as precursors for colloidal nanocrystals of emerging optoelectronic materials. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt03018c _journal_year 2021 _chemical_formula_moiety 'C36 H72 Ba2 N4 S8' _chemical_formula_sum 'C36 H72 Ba2 N4 S8' _chemical_formula_weight 1092.13 _chemical_name_systematic 'barium N,N'-diisobutyldithiocarbamate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-08-19 deposited with the CCDC. 2021-10-01 downloaded from the CCDC. ; _cell_angle_alpha 104.395(3) _cell_angle_beta 104.143(3) _cell_angle_gamma 100.801(3) _cell_formula_units_Z 2 _cell_length_a 11.5655(9) _cell_length_b 15.3903(12) _cell_length_c 16.1262(12) _cell_measurement_reflns_used 1890 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.645 _cell_measurement_theta_min 1.883 _cell_volume 2600.2(4) _computing_cell_refinement 'APEX3 v2019.11.0' _computing_data_collection 'APEX3 v2019.11.0' _computing_data_reduction 'Saint, APEX v2019.11.0.' _computing_molecular_graphics 'Mercury V.4.2.0,POV-Ray v 3.7' _computing_publication_material 'APEX3 v2019.11.0' _computing_structure_refinement SHELXTL-2018/3 _computing_structure_solution SHELXT _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker AXS D8 Venture ' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 86389 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.645 _diffrn_reflns_theta_min 1.883 _exptl_absorpt_coefficient_mu 1.853 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_correction_T_min 0.451 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.395 _exptl_crystal_description rod _exptl_crystal_F_000 1112 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether' _exptl_crystal_size_max 0.511 _exptl_crystal_size_mid 0.143 _exptl_crystal_size_min 0.125 _refine_diff_density_max 0.855 _refine_diff_density_min -0.865 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 467 _refine_ls_number_reflns 16021 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0245 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+1.1752P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.0508 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13489 _reflns_number_total 16021 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03018c2.cif _cod_data_source_block Mo_C_SC_012_Final _cod_database_code 7708527 _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 0.451 _shelx_estimated_absorpt_t_max 0.801 _shelx_res_file ; CELL 0.71073 11.56550 15.39030 16.12620 104.3949 104.1434 100.8010 ZERR 2.00 0.00090 0.00120 0.00120 0.0033 0.0033 0.0034 LATT 1 SFAC C H Ba N S UNIT 72 144 4 8 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 3000 ACTA BOND FMAP 2 PLAN 5 SIZE .125 .143 .511 HTAB CONF TEMP -173.15 WGHT 0.010900 1.175200 FVAR 0.09146 BA1 3 0.529848 0.501668 0.630088 11.00000 0.01644 0.01076 = 0.00948 0.00271 0.00312 0.00010 BA2 3 0.490636 0.494895 0.872096 11.00000 0.01988 0.01347 = 0.01015 0.00446 0.00507 0.00676 S1 5 0.346394 0.351523 0.676653 11.00000 0.01249 0.01221 = 0.01648 0.00459 0.00349 0.00318 S2 5 0.616023 0.372440 0.748079 11.00000 0.01233 0.01157 = 0.01595 0.00177 0.00254 0.00208 S3 5 0.397235 0.622102 0.748506 11.00000 0.01405 0.01092 = 0.01673 0.00381 0.00036 0.00133 S4 5 0.668300 0.654051 0.829113 11.00000 0.01477 0.01363 = 0.01615 0.00262 0.00108 0.00428 S5 5 0.406480 0.323047 0.441872 11.00000 0.01092 0.01111 = 0.01528 0.00276 0.00364 0.00298 S6 5 0.278530 0.472773 0.479556 11.00000 0.01353 0.00989 = 0.01994 0.00257 0.00511 0.00351 S7 5 0.556281 0.347414 0.977317 11.00000 0.01452 0.01107 = 0.01516 0.00296 0.00271 0.00264 S8 5 0.729217 0.537029 1.039845 11.00000 0.01503 0.01118 = 0.02564 0.00610 0.00321 0.00302 N1 4 0.451058 0.209855 0.655242 11.00000 0.01346 0.01035 = 0.02105 0.00502 0.00355 0.00272 N2 4 0.552098 0.789034 0.838082 11.00000 0.01557 0.01044 = 0.01365 0.00177 0.00161 0.00269 N3 4 0.162616 0.292872 0.411716 11.00000 0.01074 0.01191 = 0.01774 0.00105 0.00502 0.00170 N4 4 0.800821 0.382507 1.043302 11.00000 0.01477 0.01293 = 0.01719 0.00372 0.00307 0.00515 C1 1 0.469057 0.301855 0.690155 11.00000 0.01367 0.01142 = 0.01198 0.00478 0.00477 0.00301 C2 1 0.327626 0.147601 0.604235 11.00000 0.01621 0.01072 = 0.03380 0.00165 -0.00019 0.00066 AFIX 23 H2A 2 0.333474 0.103129 0.550280 11.00000 -1.20000 H2B 2 0.272484 0.185021 0.583429 11.00000 -1.20000 AFIX 0 C3 1 0.269427 0.092975 0.657373 11.00000 0.01930 0.02678 = 0.08126 0.03520 0.00612 0.00111 AFIX 13 H3 2 0.322310 0.051739 0.674149 11.00000 -1.20000 AFIX 0 C4 1 0.142032 0.031489 0.596564 11.00000 0.02198 0.02470 = 0.09947 0.01744 0.01048 -0.00270 AFIX 137 H4A 2 0.105228 -0.006598 0.628770 11.00000 -1.50000 H4B 2 0.150575 -0.009111 0.542262 11.00000 -1.50000 H4C 2 0.088640 0.070767 0.579686 11.00000 -1.50000 AFIX 0 C5 1 0.259075 0.155229 0.743046 11.00000 0.04235 0.07869 = 0.05529 0.04883 0.00979 -0.01386 AFIX 137 H5A 2 0.341554 0.193432 0.781601 11.00000 -1.50000 H5B 2 0.222338 0.116716 0.774942 11.00000 -1.50000 H5C 2 0.206652 0.195707 0.727876 11.00000 -1.50000 AFIX 0 C6 1 0.551781 0.164044 0.666976 11.00000 0.01697 0.01250 = 0.02600 0.00622 0.00398 0.00543 AFIX 23 H6A 2 0.523755 0.107243 0.682833 11.00000 -1.20000 H6B 2 0.622770 0.206203 0.718217 11.00000 -1.20000 AFIX 0 C7 1 0.596063 0.137004 0.584687 11.00000 0.02139 0.02163 = 0.02871 -0.00219 0.00487 0.00804 AFIX 13 H7 2 0.523598 0.095769 0.532748 11.00000 -1.20000 AFIX 0 C8 1 0.690190 0.081132 0.604458 11.00000 0.03408 0.02700 = 0.05315 0.00210 0.01411 0.01615 AFIX 137 H8A 2 0.717654 0.060958 0.551642 11.00000 -1.50000 H8B 2 0.651709 0.026501 0.618526 11.00000 -1.50000 H8C 2 0.761460 0.120171 0.655861 11.00000 -1.50000 AFIX 0 C9 1 0.651369 0.220055 0.558902 11.00000 0.03223 0.04113 = 0.02680 0.00896 0.01345 0.01684 AFIX 137 H9A 2 0.723594 0.260771 0.608649 11.00000 -1.50000 H9B 2 0.589598 0.254599 0.546117 11.00000 -1.50000 H9C 2 0.676623 0.198420 0.505288 11.00000 -1.50000 AFIX 0 C10 1 0.541052 0.697390 0.808074 11.00000 0.01703 0.01280 = 0.00945 0.00404 0.00280 0.00277 C11 1 0.444304 0.826928 0.819388 11.00000 0.01725 0.01205 = 0.01871 0.00181 0.00399 0.00482 AFIX 23 H11A 2 0.463607 0.889131 0.863799 11.00000 -1.20000 H11B 2 0.373935 0.786258 0.827946 11.00000 -1.20000 AFIX 0 C12 1 0.404648 0.835801 0.725053 11.00000 0.01822 0.01180 = 0.01990 0.00442 0.00146 0.00319 AFIX 13 H12 2 0.386359 0.772968 0.680476 11.00000 -1.20000 AFIX 0 C13 1 0.286091 0.866956 0.713450 11.00000 0.02051 0.02298 = 0.03309 0.00711 -0.00139 0.00526 AFIX 137 H13A 2 0.302139 0.928288 0.757054 11.00000 -1.50000 H13B 2 0.222981 0.822052 0.723460 11.00000 -1.50000 H13C 2 0.256719 0.870615 0.652357 11.00000 -1.50000 AFIX 0 C14 1 0.504825 0.902329 0.707825 11.00000 0.02572 0.02698 = 0.02894 0.01644 0.00417 0.00268 AFIX 137 H14A 2 0.524839 0.964157 0.751558 11.00000 -1.50000 H14B 2 0.475032 0.906229 0.646861 11.00000 -1.50000 H14C 2 0.579029 0.879388 0.713976 11.00000 -1.50000 AFIX 0 C15 1 0.672085 0.854804 0.893351 11.00000 0.01810 0.01241 = 0.01707 0.00184 0.00206 0.00049 AFIX 23 H15A 2 0.672497 0.916532 0.885236 11.00000 -1.20000 H15B 2 0.738068 0.833654 0.871491 11.00000 -1.20000 AFIX 0 C16 1 0.701890 0.865157 0.993679 11.00000 0.02352 0.02009 = 0.01575 0.00225 0.00068 0.00219 AFIX 13 H16 2 0.696430 0.801925 1.000777 11.00000 -1.20000 AFIX 0 C17 1 0.612578 0.906743 1.036116 11.00000 0.04287 0.02996 = 0.01691 0.00139 0.00829 0.01157 AFIX 137 H17A 2 0.637233 0.913326 1.100455 11.00000 -1.50000 H17B 2 0.528717 0.865682 1.007131 11.00000 -1.50000 H17C 2 0.614326 0.967978 1.028063 11.00000 -1.50000 AFIX 0 C18 1 0.835021 0.923970 1.040561 11.00000 0.03023 0.04481 = 0.02233 0.00238 -0.00492 -0.00501 AFIX 137 H18A 2 0.842677 0.986179 1.033869 11.00000 -1.50000 H18B 2 0.890570 0.894420 1.013336 11.00000 -1.50000 H18C 2 0.857286 0.929068 1.104577 11.00000 -1.50000 AFIX 0 C19 1 0.272071 0.356088 0.441513 11.00000 0.01170 0.01198 = 0.01202 0.00326 0.00314 0.00261 C20 1 0.150840 0.193028 0.374517 11.00000 0.01482 0.01051 = 0.02167 0.00199 0.00633 0.00081 AFIX 23 H20A 2 0.074045 0.157287 0.380099 11.00000 -1.20000 H20B 2 0.221227 0.177134 0.410951 11.00000 -1.20000 AFIX 0 C21 1 0.147715 0.162710 0.276046 11.00000 0.01362 0.01524 = 0.01889 -0.00202 0.00428 0.00161 AFIX 13 H21 2 0.229182 0.194106 0.272043 11.00000 -1.20000 AFIX 0 C22 1 0.132320 0.057982 0.246332 11.00000 0.02546 0.01724 = 0.03111 -0.00436 0.00856 0.00105 AFIX 137 H22A 2 0.053821 0.025931 0.251232 11.00000 -1.50000 H22B 2 0.200769 0.043329 0.284900 11.00000 -1.50000 H22C 2 0.132478 0.037390 0.183772 11.00000 -1.50000 AFIX 0 C23 1 0.046294 0.188470 0.214206 11.00000 0.02456 0.03331 = 0.01982 0.00072 0.00241 0.00945 AFIX 137 H23A 2 -0.034484 0.158313 0.217136 11.00000 -1.50000 H23B 2 0.048986 0.167547 0.152300 11.00000 -1.50000 H23C 2 0.059220 0.256099 0.233453 11.00000 -1.50000 AFIX 0 C24 1 0.047311 0.320205 0.412532 11.00000 0.01053 0.01719 = 0.02228 0.00199 0.00342 0.00276 AFIX 23 H24A 2 -0.022736 0.270886 0.366401 11.00000 -1.20000 H24B 2 0.051019 0.377834 0.395282 11.00000 -1.20000 AFIX 0 C25 1 0.021419 0.336829 0.503007 11.00000 0.01399 0.01629 = 0.02635 0.00134 0.00869 0.00197 AFIX 13 H25 2 0.091848 0.387253 0.549223 11.00000 -1.20000 AFIX 0 C26 1 0.008085 0.250708 0.533934 11.00000 0.01982 0.02492 = 0.02775 0.00641 0.01033 0.00483 AFIX 137 H26A 2 -0.008421 0.265240 0.591930 11.00000 -1.50000 H26B 2 0.084737 0.230979 0.540429 11.00000 -1.50000 H26C 2 -0.060643 0.200481 0.489347 11.00000 -1.50000 AFIX 0 C27 1 -0.095368 0.370689 0.494149 11.00000 0.02197 0.02285 = 0.04585 0.00712 0.01843 0.00931 AFIX 137 H27A 2 -0.083168 0.427902 0.477287 11.00000 -1.50000 H27B 2 -0.113064 0.383130 0.551746 11.00000 -1.50000 H27C 2 -0.164967 0.322807 0.447719 11.00000 -1.50000 AFIX 0 C28 1 0.705540 0.418685 1.021925 11.00000 0.01555 0.01298 = 0.01282 0.00411 0.00498 0.00413 C29 1 0.783303 0.281503 1.021913 11.00000 0.02169 0.01353 = 0.02467 0.00564 0.00425 0.00797 AFIX 23 H29A 2 0.709098 0.254371 1.036538 11.00000 -1.20000 H29B 2 0.855409 0.269255 1.060385 11.00000 -1.20000 AFIX 0 C30 1 0.768078 0.232903 0.923337 11.00000 0.02709 0.02000 = 0.02791 -0.00001 0.00646 0.01090 AFIX 13 H30 2 0.693547 0.244248 0.885372 11.00000 -1.20000 AFIX 0 C31 1 0.743848 0.128540 0.908894 11.00000 0.04686 0.02212 = 0.05581 -0.00447 0.01389 0.01259 AFIX 137 H31A 2 0.815490 0.115805 0.946035 11.00000 -1.50000 H31B 2 0.729967 0.095909 0.845392 11.00000 -1.50000 H31C 2 0.670516 0.106847 0.925974 11.00000 -1.50000 AFIX 0 C32 1 0.878209 0.269302 0.894610 11.00000 0.04476 0.04129 = 0.03586 -0.00282 0.01986 0.00982 AFIX 137 H32A 2 0.888252 0.335585 0.901318 11.00000 -1.50000 H32B 2 0.864527 0.234998 0.831572 11.00000 -1.50000 H32C 2 0.953003 0.260840 0.932381 11.00000 -1.50000 AFIX 0 C33 1 0.928562 0.439298 1.091396 11.00000 0.01271 0.01944 = 0.02407 0.00709 0.00424 0.00505 AFIX 23 H33A 2 0.936286 0.502543 1.085670 11.00000 -1.20000 H33B 2 0.985387 0.411617 1.062881 11.00000 -1.20000 AFIX 0 C34 1 0.967538 0.446625 1.191318 11.00000 0.01674 0.02195 = 0.02412 0.00683 -0.00103 0.00201 AFIX 13 H34 2 0.949976 0.382390 1.196529 11.00000 -1.20000 AFIX 0 C35 1 1.106727 0.490770 1.230369 11.00000 0.01741 0.04661 = 0.03396 0.00457 -0.00157 0.00778 AFIX 137 H35A 2 1.125594 0.553718 1.225408 11.00000 -1.50000 H35B 2 1.149902 0.453085 1.196976 11.00000 -1.50000 H35C 2 1.134016 0.493841 1.293788 11.00000 -1.50000 AFIX 0 C36 1 0.898996 0.502162 1.243739 11.00000 0.01985 0.04929 = 0.02097 0.00504 0.00282 0.00253 AFIX 137 H36A 2 0.918413 0.566237 1.241729 11.00000 -1.50000 H36B 2 0.924440 0.502272 1.306370 11.00000 -1.50000 H36C 2 0.809802 0.473898 1.217025 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM wR2 = 0.050815, GooF = S = 1.04374, Restrained GooF = 1.04374 for all data REM R1 = 0.024486 for 13489 Fo > 4sig(Fo) and 0.035470 for all 16021 data REM 467 parameters refined using 0 restraints END WGHT 0.0109 1.1755 REM Instructions for potential hydrogen bonds HTAB C2 S1 HTAB C6 S2 HTAB C12 S3 HTAB C16 S4 HTAB C21 S5 HTAB C25 S6 HTAB C30 S7 HTAB C33 S8 REM Highest difference peak 0.855, deepest hole -0.865, 1-sigma level 0.097 Q1 1 0.4224 0.4543 0.8639 11.00000 0.05 0.86 Q2 1 0.5372 0.4939 0.6923 11.00000 0.05 0.64 Q3 1 -0.0263 0.3634 0.4979 11.00000 0.05 0.53 Q4 1 0.5000 0.5472 0.6079 11.00000 0.05 0.51 Q5 1 0.4805 0.5035 0.8113 11.00000 0.05 0.50 ; _shelx_res_checksum 2646 _shelx_hkl_file ; -1 0 0 489.29 23.74 -1 0 0 598.93 23.84 -2 0 0 198.67 8.75 -2 0 0 199.11 8.79 2 0 0 189.69 8.70 2 0 0 202.57 8.79 2 0 0 204.47 8.74 -3 0 0 79.25 3.88 -3 0 0 84.64 3.71 3 0 0 85.09 3.82 3 0 0 83.87 3.88 3 0 0 89.25 3.76 -4 0 0 102.70 4.47 -4 0 0 95.16 4.70 4 0 0 96.97 4.70 4 0 0 99.05 4.62 4 0 0 114.38 4.56 -5 0 0 158.94 7.48 -5 0 0 157.41 7.17 5 0 0 159.07 7.46 5 0 0 163.41 7.47 5 0 0 181.45 7.28 5 0 0 160.91 7.35 -6 0 0 36.98 1.66 -6 0 0 34.11 2.03 6 0 0 35.73 1.94 6 0 0 40.87 1.80 6 0 0 36.08 2.03 6 0 0 35.47 1.88 6 0 0 36.17 2.01 -7 0 0 3.16 0.22 -7 0 0 2.52 0.52 7 0 0 2.20 0.46 7 0 0 3.36 0.49 7 0 0 2.81 0.38 7 0 0 2.28 0.43 7 0 0 2.38 0.52 7 0 0 2.54 0.42 -8 0 0 23.60 1.67 -8 0 0 24.70 1.16 8 0 0 24.50 1.56 8 0 0 23.88 1.50 8 0 0 24.51 1.72 8 0 0 26.54 1.37 8 0 0 23.51 1.57 8 0 0 25.33 1.70 -9 0 0 24.03 1.82 -9 0 0 27.49 1.25 9 0 0 27.34 1.75 9 0 0 24.94 1.75 9 0 0 27.42 1.99 9 0 0 28.63 1.90 9 0 0 26.56 1.96 9 0 0 26.36 1.49 -10 0 0 1.42 0.19 -10 0 0 1.54 0.62 10 0 0 2.18 0.61 10 0 0 1.53 0.54 10 0 0 0.61 0.90 10 0 0 1.33 0.53 10 0 0 1.60 0.68 -11 0 0 -0.23 0.10 -11 0 0 -1.13 0.55 11 0 0 0.07 0.45 11 0 0 -0.62 0.57 11 0 0 0.65 0.52 11 0 0 -0.29 0.52 -12 0 0 -0.15 0.14 12 0 0 0.03 0.61 12 0 0 0.63 0.70 12 0 0 0.17 0.72 12 0 0 -0.24 0.60 -13 0 0 0.17 0.17 13 0 0 -0.05 0.64 13 0 0 0.62 0.82 13 0 0 1.87 0.80 -14 0 0 2.04 0.27 14 0 0 4.38 1.14 14 0 0 1.48 0.93 14 0 0 2.27 1.15 15 0 0 14.31 2.28 15 0 0 14.33 2.57 15 -1 0 0.69 1.21 15 -1 0 0.00 1.26 15 -1 0 -0.85 0.94 -15 1 0 0.49 0.25 14 -1 0 1.51 1.02 14 -1 0 1.71 0.95 14 -1 0 2.49 0.84 -14 1 0 1.59 0.25 13 -1 0 11.44 1.72 13 -1 0 9.59 1.47 13 -1 0 10.26 1.46 -13 1 0 10.41 0.61 12 -1 0 -0.04 0.74 12 -1 0 0.15 0.64 12 -1 0 0.42 0.55 12 -1 0 0.22 0.67 -12 1 0 0.30 0.14 11 -1 0 14.72 1.41 11 -1 0 13.40 1.21 11 -1 0 17.55 1.54 -11 1 0 16.08 0.80 10 -1 0 6.86 0.97 10 -1 0 8.54 1.20 10 -1 0 7.06 0.98 10 -1 0 7.63 0.80 -10 1 0 8.67 0.47 9 -1 0 53.80 2.78 9 -1 0 51.84 2.88 9 -1 0 52.38 2.97 9 -1 0 51.30 2.80 9 -1 0 55.19 2.63 9 -1 0 51.18 2.96 -9 1 0 51.73 2.92 -9 1 0 46.80 2.47 8 -1 0 29.27 1.90 8 -1 0 31.91 1.62 8 -1 0 30.08 1.89 8 -1 0 28.45 1.71 8 -1 0 29.10 1.76 -8 1 0 31.35 1.40 -8 1 0 28.88 1.88 7 -1 0 147.10 6.93 7 -1 0 165.77 6.87 7 -1 0 145.55 7.08 7 -1 0 150.19 6.99 7 -1 0 154.21 7.09 -7 1 0 145.56 7.08 -7 1 0 152.85 6.67 6 -1 0 60.59 2.62 6 -1 0 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196.66 8.38 1 2 0 196.62 8.43 1 2 0 180.92 8.38 -2 -2 0 23.96 1.17 -2 -2 0 22.47 1.18 -2 -2 0 22.55 1.23 2 2 0 24.07 1.22 2 2 0 22.04 1.17 2 2 0 23.42 1.17 -3 -2 0 367.07 15.67 -3 -2 0 350.41 15.75 -3 -2 0 363.09 15.50 3 2 0 346.62 15.66 3 2 0 347.15 15.68 3 2 0 363.64 15.74 3 2 0 349.41 15.63 -4 -2 0 306.73 13.57 -4 -2 0 301.27 13.24 4 2 0 318.44 13.27 4 2 0 316.80 13.56 4 2 0 292.16 13.45 4 2 0 295.59 13.41 4 2 0 291.50 13.47 -5 -2 0 246.32 10.60 -5 -2 0 228.59 11.01 5 2 0 247.28 10.66 5 2 0 230.71 10.86 5 2 0 242.08 10.82 5 2 0 259.40 11.00 -6 -2 0 28.22 1.29 -6 -2 0 28.57 1.74 6 2 0 29.54 1.39 6 2 0 28.35 1.73 6 2 0 26.54 1.54 6 2 0 27.58 1.64 6 2 0 28.33 1.62 -7 -2 0 11.54 0.59 -7 -2 0 11.36 1.08 7 2 0 13.81 0.84 7 2 0 11.20 0.96 7 2 0 10.79 0.71 7 2 0 11.77 0.95 7 2 0 11.39 1.16 7 2 0 12.45 0.95 -8 -2 0 29.11 1.97 -8 -2 0 30.18 1.37 8 2 0 27.74 1.80 8 2 0 27.68 1.78 8 2 0 27.03 1.53 8 2 0 29.38 1.79 8 2 0 32.40 1.66 8 2 0 33.28 2.05 -9 -2 0 37.80 1.68 -9 -2 0 35.55 2.40 9 2 0 37.42 2.20 9 2 0 36.04 2.48 9 2 0 35.91 2.22 9 2 0 33.16 1.88 9 2 0 39.71 2.04 9 2 0 37.69 2.25 -10 -2 0 23.20 1.92 -10 -2 0 23.43 1.08 10 2 0 23.35 1.71 10 2 0 23.41 1.46 10 2 0 22.49 1.67 10 2 0 21.85 1.84 10 2 0 20.84 1.36 -11 -2 0 1.43 0.19 -11 -2 0 1.59 0.72 11 2 0 1.65 0.53 11 2 0 1.10 0.71 11 2 0 1.05 0.60 -12 -2 0 1.42 0.19 -12 -2 0 1.47 0.92 12 2 0 1.30 0.74 12 2 0 1.37 0.72 12 2 0 1.80 0.73 12 2 0 1.83 0.80 -13 -2 0 -0.36 0.18 -13 -2 0 -0.02 0.94 13 2 0 0.03 0.73 13 2 0 -0.92 0.80 14 2 0 7.72 1.31 14 2 0 8.07 1.44 15 2 0 12.09 1.78 15 2 0 9.46 1.52 15 2 0 7.67 1.23 15 -3 0 4.09 1.26 15 -3 0 0.86 1.24 15 -3 0 2.51 1.35 -15 3 0 2.96 0.34 14 -3 0 7.09 1.34 14 -3 0 8.04 1.50 14 -3 0 7.95 1.26 -14 3 0 9.29 0.58 13 -3 0 -0.01 0.84 13 -3 0 -0.74 0.74 -13 3 0 0.41 0.17 12 -3 0 6.40 1.04 12 -3 0 6.00 1.09 -12 3 0 5.68 0.41 11 -3 0 4.82 0.76 11 -3 0 5.08 1.35 -11 3 0 6.32 0.40 10 -3 0 3.06 0.71 10 -3 0 2.15 0.67 10 -3 0 5.01 0.84 10 -3 0 3.26 0.55 10 -3 0 3.18 0.84 -10 3 0 4.09 0.29 9 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73.24 3.49 2 -3 0 78.73 3.47 2 -3 0 77.51 3.50 -2 3 0 76.27 3.51 -2 3 0 74.23 3.42 -2 3 0 78.49 3.51 -2 3 0 77.39 3.51 1 -3 0 271.96 12.61 1 -3 0 289.87 12.60 1 -3 0 277.51 12.60 1 -3 0 293.69 12.56 1 -3 0 293.38 12.54 -1 3 0 279.04 12.61 -1 3 0 297.44 12.55 -1 3 0 284.43 12.61 -1 3 0 281.21 12.50 -1 3 0 299.86 12.63 0 -3 0 315.18 13.92 0 -3 0 325.90 13.85 0 -3 0 311.65 13.96 0 -3 0 305.55 13.92 0 3 0 309.92 13.92 0 3 0 332.54 13.96 0 3 0 318.73 13.93 -1 -3 0 114.12 5.26 -1 -3 0 116.43 5.07 -1 -3 0 113.98 5.19 -1 -3 0 116.70 5.19 1 3 0 124.14 5.26 1 3 0 115.87 5.18 1 3 0 108.04 5.18 -2 -3 0 164.06 7.25 -2 -3 0 159.68 7.23 -2 -3 0 172.47 7.08 -2 -3 0 161.64 7.32 2 3 0 148.30 7.21 2 3 0 166.13 7.30 2 3 0 158.55 7.23 -3 -3 0 464.00 19.19 -3 -3 0 431.94 19.43 -3 -3 0 434.75 19.38 -3 -3 0 449.38 19.50 3 3 0 436.36 19.38 3 3 0 424.12 19.40 -4 -3 0 505.19 22.58 -4 -3 0 525.33 22.35 -4 -3 0 520.00 22.74 4 3 0 513.86 22.68 4 3 0 507.56 22.59 4 3 0 523.02 22.55 4 3 0 493.41 22.60 -5 -3 0 343.23 15.09 -5 -3 0 345.29 15.54 5 3 0 357.52 15.50 5 3 0 338.81 15.42 5 3 0 351.58 15.35 5 3 0 337.77 15.38 -6 -3 0 8.61 0.46 -6 -3 0 8.21 0.88 6 3 0 8.99 0.82 6 3 0 9.29 0.79 6 3 0 9.03 0.93 6 3 0 8.82 0.74 -7 -3 0 13.37 1.22 -7 -3 0 13.39 0.65 7 3 0 12.97 1.23 7 3 0 12.82 1.06 7 3 0 12.56 1.05 7 3 0 13.40 1.04 -8 -3 0 12.24 1.30 -8 -3 0 13.14 0.65 8 3 0 12.90 1.10 8 3 0 14.26 0.93 8 3 0 12.75 1.14 8 3 0 14.21 1.42 8 3 0 11.83 0.79 -9 -3 0 9.17 0.49 -9 -3 0 9.55 1.26 9 3 0 8.02 1.05 9 3 0 8.14 1.02 -10 -3 0 2.66 0.26 -10 -3 0 2.03 0.83 10 3 0 3.59 0.77 10 3 0 2.73 0.90 10 3 0 2.36 0.60 -11 -3 0 -0.33 0.73 -11 -3 0 0.29 0.17 11 3 0 -0.42 0.70 11 3 0 0.57 0.56 -12 -3 0 0.45 0.17 -12 -3 0 0.55 0.89 12 3 0 0.98 0.69 12 3 0 2.13 0.87 -13 -3 0 0.46 1.03 13 3 0 1.94 0.91 13 3 0 0.78 0.75 -14 -3 0 -0.19 1.32 14 3 0 1.95 0.79 14 3 0 4.70 1.31 14 3 0 -1.02 1.43 16 -4 0 3.04 1.49 15 -4 0 1.03 1.22 15 -4 0 0.92 1.15 15 -4 0 -0.32 0.95 14 -4 0 -0.12 1.04 14 -4 0 -1.11 0.86 -14 4 0 -0.21 0.17 13 -4 0 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308.66 13.74 -4 4 0 303.27 13.73 -4 4 0 305.90 13.50 3 -4 0 201.61 9.29 3 -4 0 210.22 9.29 3 -4 0 215.38 9.21 3 -4 0 204.63 9.28 3 -4 0 228.11 9.25 -3 4 0 212.99 9.32 -3 4 0 203.09 9.30 -3 4 0 201.32 9.17 -3 4 0 204.04 9.12 -3 4 0 204.57 9.30 2 -4 0 194.61 8.81 2 -4 0 201.11 8.80 2 -4 0 198.34 8.80 2 -4 0 209.21 8.76 2 -4 0 188.26 8.71 -2 4 0 203.62 8.72 -2 4 0 195.53 8.66 -2 4 0 197.24 8.82 -2 4 0 201.53 8.83 -2 4 0 192.15 8.81 1 -4 0 8.10 0.46 1 -4 0 7.91 0.52 1 -4 0 7.53 0.42 1 -4 0 7.52 0.49 1 -4 0 7.78 0.49 -1 4 0 7.25 0.49 -1 4 0 7.35 0.43 -1 4 0 7.86 0.50 -1 4 0 7.65 0.53 0 -4 0 27.47 1.47 0 -4 0 27.17 1.41 0 -4 0 30.59 1.33 0 -4 0 29.92 1.42 0 4 0 29.95 1.47 0 4 0 28.13 1.35 0 4 0 26.85 1.41 0 4 0 27.06 1.40 -1 -4 0 55.49 2.31 -1 -4 0 51.10 2.31 -1 -4 0 51.69 2.53 -1 -4 0 51.34 2.45 -1 -4 0 51.65 2.45 1 4 0 50.72 2.38 1 4 0 50.87 2.52 1 4 0 49.75 2.43 -2 -4 0 309.40 13.70 -2 -4 0 304.60 13.80 -2 -4 0 337.01 13.52 2 4 0 292.61 13.70 2 4 0 303.42 13.69 -3 -4 0 634.13 27.70 -3 -4 0 628.39 27.56 -3 -4 0 661.46 27.34 -3 -4 0 627.59 27.59 3 4 0 592.95 27.56 3 4 0 610.80 27.55 3 4 0 635.13 27.65 -4 -4 0 285.40 11.86 -4 -4 0 262.07 12.26 4 4 0 259.01 12.14 4 4 0 281.79 12.24 4 4 0 264.58 12.11 4 4 0 272.59 12.07 -5 -4 0 95.10 4.30 -5 -4 0 93.44 3.98 -5 -4 0 86.08 4.44 5 4 0 87.16 4.22 5 4 0 92.48 4.42 5 4 0 87.81 4.27 5 4 0 85.61 4.31 -6 -4 0 10.15 1.03 -6 -4 0 9.81 0.53 6 4 0 9.58 0.86 6 4 0 10.59 0.85 6 4 0 11.98 1.09 -7 -4 0 18.83 1.54 -7 -4 0 19.81 0.93 7 4 0 19.68 1.37 7 4 0 19.30 1.33 7 4 0 17.39 1.31 7 4 0 22.53 1.66 -8 -4 0 23.61 1.11 -8 -4 0 24.17 1.85 8 4 0 23.92 2.00 8 4 0 22.57 1.57 8 4 0 23.49 1.64 -9 -4 0 4.42 0.31 -9 -4 0 4.09 0.89 9 4 0 5.46 0.89 9 4 0 3.36 0.66 -10 -4 0 0.96 0.16 -10 -4 0 0.77 1.14 10 4 0 1.17 0.54 10 4 0 0.52 0.54 -11 -4 0 1.77 0.99 -11 -4 0 2.04 0.27 11 4 0 2.99 0.82 11 4 0 0.61 0.67 -12 -4 0 0.10 0.30 -12 -4 0 0.62 0.97 12 4 0 -0.15 0.70 12 4 0 1.20 0.85 -13 -4 0 5.10 1.38 13 4 0 3.48 1.06 13 4 0 4.76 1.12 13 4 0 2.76 0.98 -14 -4 0 0.21 1.40 14 4 0 2.11 0.86 14 4 0 2.05 1.08 14 4 0 3.99 1.38 16 -5 0 7.55 1.85 16 -5 0 7.89 1.75 16 -5 0 7.38 2.18 16 -5 0 10.32 1.99 15 -5 0 3.64 1.37 15 -5 0 2.29 1.43 -15 5 0 5.03 0.50 14 -5 0 3.00 1.23 -14 5 0 3.02 0.35 13 -5 0 0.85 0.84 -12 5 0 -0.14 0.15 11 -5 0 12.73 1.82 -11 5 0 15.10 0.79 10 -5 0 64.71 3.48 10 -5 0 73.82 3.69 10 -5 0 65.68 3.67 10 -5 0 63.50 3.67 -10 5 0 70.17 3.08 9 -5 0 24.39 1.54 9 -5 0 23.69 1.63 9 -5 0 24.98 1.75 9 -5 0 23.93 1.67 9 -5 0 25.16 1.54 -9 5 0 24.15 1.18 8 -5 0 4.67 0.62 8 -5 0 4.76 0.72 8 -5 0 4.30 0.62 8 -5 0 5.44 0.71 8 -5 0 5.87 0.62 -8 5 0 3.66 0.63 -8 5 0 4.69 0.32 7 -5 0 0.41 0.33 7 -5 0 0.13 0.33 7 -5 0 0.15 0.35 7 -5 0 0.52 0.24 7 -5 0 0.88 0.27 -7 5 0 -0.03 0.30 -7 5 0 0.47 0.12 -7 5 0 0.20 0.19 -7 5 0 0.22 0.28 6 -5 0 190.42 8.49 6 -5 0 187.63 8.49 6 -5 0 181.73 8.44 6 -5 0 208.89 8.42 6 -5 0 171.72 8.44 -6 5 0 183.58 8.31 -6 5 0 180.12 8.53 -6 5 0 184.74 8.18 5 -5 0 503.50 19.96 5 -5 0 411.58 19.99 5 -5 0 467.27 19.90 5 -5 0 452.60 20.01 5 -5 0 451.49 19.99 -5 5 0 458.82 20.06 -5 5 0 438.40 19.75 -5 5 0 436.57 19.84 4 -5 0 628.32 27.52 4 -5 0 642.68 27.63 4 -5 0 623.95 27.64 4 -5 0 576.45 27.72 -4 5 0 649.08 27.41 -4 5 0 644.64 27.67 -4 5 0 660.59 27.68 -4 5 0 605.78 27.48 3 -5 0 354.88 13.74 3 -5 0 310.18 13.75 3 -5 0 307.23 13.64 3 -5 0 310.20 13.77 3 -5 0 311.08 13.75 -3 5 0 299.61 13.77 -3 5 0 309.45 13.56 -3 5 0 307.35 13.62 -3 5 0 298.57 13.77 -3 5 0 297.42 13.77 2 -5 0 164.53 7.24 2 -5 0 183.82 7.20 2 -5 0 161.32 7.12 2 -5 0 164.98 7.24 2 -5 0 156.52 7.25 -2 5 0 152.43 7.24 -2 5 0 156.64 7.13 -2 5 0 153.23 7.24 -2 5 0 162.85 7.27 -2 5 0 156.38 7.06 1 -5 0 287.69 11.32 1 -5 0 257.47 11.39 1 -5 0 261.07 11.38 1 -5 0 251.61 11.26 1 -5 0 250.24 11.42 -1 5 0 244.35 11.29 -1 5 0 253.26 11.40 -1 5 0 250.44 11.38 -1 5 0 254.72 11.42 0 -5 0 364.81 16.15 0 -5 0 395.50 16.04 0 -5 0 368.68 16.15 0 -5 0 362.98 16.22 0 5 0 348.93 16.15 0 5 0 348.42 16.06 0 5 0 349.77 16.12 0 5 0 389.37 16.23 -1 -5 0 227.61 10.27 -1 -5 0 233.69 10.11 -1 -5 0 226.69 10.35 -1 -5 0 231.73 10.27 -1 -5 0 246.01 10.09 1 5 0 226.19 10.18 1 5 0 211.46 10.23 1 5 0 226.09 10.27 1 5 0 242.35 10.38 -2 -5 0 129.18 6.12 -2 -5 0 130.22 6.13 -2 -5 0 137.34 6.26 -2 -5 0 141.43 5.92 2 5 0 131.30 6.13 2 5 0 133.36 6.11 2 5 0 137.56 6.22 -3 -5 0 115.93 4.73 -3 -5 0 102.43 5.08 -3 -5 0 112.80 5.02 -3 -5 0 100.26 5.14 3 5 0 106.10 4.95 3 5 0 111.34 5.09 3 5 0 98.65 5.00 -4 -5 0 41.28 2.35 -4 -5 0 40.08 2.22 -4 -5 0 44.06 1.91 -4 -5 0 40.62 2.17 4 5 0 43.39 2.14 4 5 0 41.29 2.17 4 5 0 44.63 2.33 4 5 0 39.33 2.19 -5 -5 0 58.25 2.53 -5 -5 0 56.89 3.08 -5 -5 0 57.83 2.86 5 5 0 51.63 2.87 5 5 0 57.40 2.86 5 5 0 55.49 2.81 5 5 0 55.67 3.00 -6 -5 0 13.53 0.69 -6 -5 0 13.12 1.25 6 5 0 14.00 1.30 6 5 0 14.18 1.07 6 5 0 13.26 1.05 6 5 0 13.96 1.10 -7 -5 0 53.34 2.41 -7 -5 0 53.96 3.11 7 5 0 54.19 2.86 7 5 0 55.92 3.12 7 5 0 50.96 2.90 -8 -5 0 50.91 3.13 -8 -5 0 52.16 2.33 8 5 0 52.91 2.86 8 5 0 51.04 2.91 -9 -5 0 9.05 0.52 -9 -5 0 10.52 1.54 9 5 0 11.87 1.20 9 5 0 9.92 1.17 -10 -5 0 4.03 0.33 -10 -5 0 4.96 1.04 10 5 0 3.61 0.79 10 5 0 2.63 0.78 -11 -5 0 4.82 0.40 -11 -5 0 4.54 1.15 11 5 0 4.19 0.94 11 5 0 4.87 0.98 -12 -5 0 3.16 1.22 12 5 0 4.32 1.05 12 5 0 2.52 0.61 12 5 0 3.25 1.02 -13 -5 0 9.93 1.75 13 5 0 7.98 1.31 13 5 0 8.56 1.34 13 5 0 7.82 1.44 -14 -5 0 0.90 1.43 14 5 0 1.71 1.10 14 5 0 1.48 1.32 16 -6 0 11.51 1.94 16 -6 0 8.99 1.91 15 -6 0 4.31 1.39 15 -6 0 5.71 1.55 -15 6 0 5.36 0.53 14 -6 0 0.51 1.08 14 -6 0 -0.98 0.95 -14 6 0 0.61 0.23 13 -6 0 7.02 1.27 -13 6 0 8.93 0.57 12 -6 0 4.45 0.96 -12 6 0 4.55 0.39 11 -6 0 21.38 2.11 11 -6 0 25.62 2.09 11 -6 0 20.34 1.71 -11 6 0 21.88 1.12 10 -6 0 18.96 1.70 10 -6 0 16.32 1.68 10 -6 0 18.31 1.45 10 -6 0 17.44 1.49 -10 6 0 19.66 0.95 9 -6 0 1.66 0.50 9 -6 0 1.15 0.51 9 -6 0 1.97 0.64 9 -6 0 1.31 0.45 9 -6 0 0.87 0.42 9 -6 0 1.04 0.59 -9 6 0 0.84 0.15 -9 6 0 1.54 0.53 8 -6 0 -0.17 0.38 8 -6 0 -0.39 0.32 8 -6 0 0.18 0.29 8 -6 0 0.29 0.33 8 -6 0 -0.16 0.42 8 -6 0 0.26 0.42 -8 6 0 -0.53 0.33 -8 6 0 0.24 0.11 -8 6 0 0.34 0.25 -8 6 0 0.16 0.36 7 -6 0 1.96 0.41 7 -6 0 2.82 0.51 7 -6 0 2.61 0.50 7 -6 0 2.62 0.46 -7 6 0 1.89 0.19 -7 6 0 2.36 0.35 -7 6 0 2.00 0.46 -7 6 0 1.88 0.43 6 -6 0 58.63 2.86 6 -6 0 60.90 2.98 6 -6 0 55.82 2.95 6 -6 0 64.63 2.91 6 -6 0 57.39 2.95 -6 6 0 58.43 2.78 -6 6 0 58.06 2.67 -6 6 0 61.19 3.04 -6 6 0 57.72 3.04 5 -6 0 153.52 7.20 5 -6 0 158.74 7.20 5 -6 0 176.24 7.15 5 -6 0 153.49 7.18 5 -6 0 163.59 7.08 -5 6 0 153.08 6.92 -5 6 0 158.53 7.24 -5 6 0 148.27 7.00 -5 6 0 151.15 7.23 4 -6 0 115.49 5.46 4 -6 0 134.73 5.43 4 -6 0 117.05 5.33 4 -6 0 115.05 5.47 4 -6 0 114.57 5.45 -4 6 0 121.15 5.53 -4 6 0 114.51 5.23 -4 6 0 118.28 5.29 -4 6 0 116.27 5.49 3 -6 0 165.68 6.51 3 -6 0 143.04 6.41 3 -6 0 143.12 6.54 3 -6 0 139.85 6.56 3 -6 0 142.90 6.55 -3 6 0 141.80 6.33 -3 6 0 142.09 6.57 -3 6 0 136.71 6.40 -3 6 0 142.44 6.57 2 -6 0 460.52 20.31 2 -6 0 453.49 20.46 2 -6 0 465.82 20.50 2 -6 0 463.13 20.46 -2 6 0 470.15 20.48 -2 6 0 472.18 20.34 -2 6 0 465.64 20.47 1 -6 0 581.57 25.29 1 -6 0 661.88 25.21 1 -6 0 576.37 25.14 1 -6 0 593.23 25.36 1 -6 0 489.74 25.37 -1 6 0 583.50 25.20 -1 6 0 555.55 25.30 -1 6 0 579.62 25.37 -1 6 0 558.44 25.28 0 -6 0 575.57 25.80 0 -6 0 628.35 25.59 0 -6 0 596.90 25.72 0 6 0 571.40 25.72 0 6 0 604.13 25.80 0 6 0 555.54 25.61 0 6 0 563.38 25.69 -1 -6 0 215.05 9.65 -1 -6 0 210.57 9.82 -1 -6 0 235.10 9.62 -1 -6 0 217.18 9.93 1 6 0 210.84 9.83 1 6 0 215.08 9.73 1 6 0 225.57 9.92 1 6 0 222.97 9.81 -2 -6 0 73.68 3.61 -2 -6 0 74.13 3.60 -2 -6 0 74.68 3.74 -2 -6 0 74.64 3.36 2 6 0 77.00 3.71 2 6 0 75.42 3.50 2 6 0 76.48 3.57 -3 -6 0 78.64 3.79 -3 -6 0 78.29 3.83 -3 -6 0 75.21 3.95 -3 -6 0 80.44 3.52 3 6 0 76.76 3.81 3 6 0 79.93 3.77 3 6 0 81.89 3.93 -4 -6 0 37.04 2.16 -4 -6 0 38.78 2.31 -4 -6 0 40.75 2.12 -4 -6 0 40.87 1.82 4 6 0 39.34 2.06 4 6 0 40.27 2.26 4 6 0 40.38 2.11 4 6 0 39.03 2.14 -5 -6 0 45.84 1.96 -5 -6 0 42.12 2.54 -5 -6 0 44.41 2.30 5 6 0 42.50 2.25 5 6 0 40.97 2.45 5 6 0 40.35 2.31 5 6 0 41.94 2.35 -6 -6 0 27.95 1.99 -6 -6 0 29.65 1.76 -6 -6 0 30.19 1.36 6 6 0 27.47 1.70 6 6 0 27.77 2.00 6 6 0 29.16 1.81 6 6 0 28.89 1.75 -7 -6 0 39.78 2.61 -7 -6 0 41.73 1.88 7 6 0 42.63 2.44 7 6 0 39.97 2.34 -8 -6 0 20.96 1.00 -8 -6 0 20.41 1.83 8 6 0 21.75 1.59 8 6 0 20.32 1.59 -9 -6 0 2.21 0.27 -9 -6 0 2.14 0.85 9 6 0 2.18 0.69 9 6 0 2.04 0.66 -10 -6 0 15.57 2.03 -10 -6 0 14.68 0.78 10 6 0 15.64 1.66 10 6 0 16.57 1.56 -11 -6 0 3.29 1.21 11 6 0 3.98 0.77 11 6 0 5.88 0.98 11 6 0 3.80 0.98 -12 -6 0 -0.61 1.06 12 6 0 0.60 0.79 12 6 0 0.02 0.55 12 6 0 -0.97 1.32 -13 -6 0 1.28 1.50 13 6 0 1.04 0.71 13 6 0 -1.12 1.04 13 6 0 0.03 1.03 16 -7 0 1.98 1.49 16 -7 0 1.28 1.35 15 -7 0 1.31 1.43 15 -7 0 1.60 1.21 14 -7 0 5.41 1.49 14 -7 0 5.13 1.23 -14 7 0 4.60 0.47 13 -7 0 7.25 1.27 -13 7 0 8.41 0.58 12 -7 0 5.13 1.02 -12 7 0 4.59 0.42 11 -7 0 4.95 1.06 11 -7 0 3.99 0.82 11 -7 0 2.91 0.74 -11 7 0 3.93 0.36 10 -7 0 12.56 1.59 10 -7 0 13.28 1.17 10 -7 0 12.53 1.27 -10 7 0 12.36 0.70 -10 7 0 11.32 1.31 9 -7 0 8.58 1.21 9 -7 0 10.13 0.92 9 -7 0 7.99 0.95 9 -7 0 9.10 1.12 -9 7 0 8.21 1.07 -9 7 0 8.77 0.52 8 -7 0 6.01 0.92 8 -7 0 5.02 0.72 8 -7 0 5.05 0.76 8 -7 0 3.80 0.61 8 -7 0 5.58 0.87 8 -7 0 6.10 0.76 -8 7 0 3.80 0.73 -8 7 0 4.38 0.33 -8 7 0 4.58 0.79 -8 7 0 4.69 0.51 7 -7 0 32.01 1.93 7 -7 0 32.66 1.95 7 -7 0 35.86 1.83 7 -7 0 36.25 1.89 7 -7 0 35.59 1.96 -7 7 0 33.59 2.04 -7 7 0 33.21 1.60 -7 7 0 33.88 2.01 -7 7 0 34.50 1.72 6 -7 0 92.48 4.14 6 -7 0 89.73 4.06 6 -7 0 85.19 4.18 6 -7 0 87.59 4.20 -6 7 0 87.24 3.98 -6 7 0 88.48 3.89 -6 7 0 81.53 4.24 -6 7 0 83.04 4.26 5 -7 0 110.53 4.58 5 -7 0 96.74 4.61 5 -7 0 98.16 4.64 5 -7 0 96.92 4.61 5 -7 0 101.68 4.48 -5 7 0 85.15 4.36 -5 7 0 90.83 4.65 -5 7 0 101.02 4.42 -5 7 0 97.33 4.68 4 -7 0 43.21 1.93 4 -7 0 36.50 1.98 4 -7 0 35.61 1.80 4 -7 0 38.17 1.97 4 -7 0 37.88 1.96 -4 7 0 36.22 2.00 -4 7 0 34.61 2.00 -4 7 0 37.71 1.78 -4 7 0 36.36 1.71 -4 7 0 38.58 2.01 3 -7 0 104.13 4.83 3 -7 0 107.00 4.86 3 -7 0 101.83 4.86 3 -7 0 119.93 4.79 3 -7 0 100.75 4.66 -3 7 0 107.73 4.90 -3 7 0 88.24 4.94 -3 7 0 103.14 4.86 -3 7 0 102.44 4.68 -3 7 0 103.96 4.60 2 -7 0 332.14 13.03 2 -7 0 290.12 13.11 2 -7 0 287.74 12.92 2 -7 0 280.02 13.14 2 -7 0 296.54 13.09 -2 7 0 277.04 12.96 -2 7 0 284.74 13.11 -2 7 0 301.24 13.16 -2 7 0 298.38 13.13 1 -7 0 883.63 39.17 1 -7 0 878.88 39.22 1 -7 0 912.34 39.15 1 -7 0 1000.00 39.06 -1 7 0 888.01 39.22 -1 7 0 862.78 39.14 -1 7 0 854.66 39.03 -1 7 0 865.98 39.17 0 -7 0 483.89 20.38 0 -7 0 447.27 20.52 0 -7 0 473.97 20.53 0 7 0 505.95 20.65 0 7 0 448.75 20.50 0 7 0 428.16 20.40 -1 -7 0 59.46 2.53 -1 -7 0 54.66 2.89 -1 -7 0 54.15 2.57 -1 -7 0 55.64 2.77 1 7 0 53.87 2.72 1 7 0 54.04 2.77 1 7 0 58.87 2.87 1 7 0 54.51 2.66 -2 -7 0 127.59 5.36 -2 -7 0 115.73 5.78 -2 -7 0 121.37 5.65 -2 -7 0 120.64 5.64 2 7 0 111.78 5.62 2 7 0 127.76 5.77 2 7 0 120.61 5.60 -3 -7 0 69.13 3.71 -3 -7 0 71.93 3.56 -3 -7 0 73.67 3.23 -3 -7 0 72.14 3.53 3 7 0 77.00 3.70 3 7 0 70.78 3.42 3 7 0 68.86 3.54 3 7 0 70.60 3.49 -4 -7 0 44.56 2.46 -4 -7 0 45.01 2.39 -4 -7 0 47.03 2.65 -4 -7 0 47.20 2.06 4 7 0 42.99 2.41 4 7 0 42.73 2.38 4 7 0 43.33 2.30 4 7 0 44.13 2.28 4 7 0 45.51 2.55 -5 -7 0 47.72 2.12 -5 -7 0 49.09 2.52 -5 -7 0 42.89 2.56 -5 -7 0 44.04 2.73 5 7 0 47.00 2.70 5 7 0 45.36 2.54 5 7 0 46.90 2.44 5 7 0 45.61 2.47 -6 -7 0 33.37 2.35 -6 -7 0 35.57 1.62 -6 -7 0 35.08 2.07 6 7 0 36.11 2.06 6 7 0 33.22 2.10 -7 -7 0 61.14 2.77 -7 -7 0 61.90 3.62 7 7 0 63.10 3.28 7 7 0 60.40 3.35 -8 -7 0 50.94 3.26 -8 -7 0 49.10 2.26 8 7 0 49.78 2.82 8 7 0 50.97 2.94 -9 -7 0 -0.01 0.71 -9 -7 0 -0.22 0.16 9 7 0 -0.25 0.56 9 7 0 0.44 0.42 9 7 0 0.11 0.61 -10 -7 0 0.86 1.03 10 7 0 1.43 0.77 10 7 0 2.59 0.76 10 7 0 1.44 0.56 -11 -7 0 6.11 1.40 11 7 0 5.32 0.91 11 7 0 7.28 1.26 11 7 0 6.62 1.18 -12 -7 0 3.43 1.37 12 7 0 1.34 0.73 12 7 0 2.89 1.05 12 7 0 2.11 1.01 -13 -7 0 -2.37 1.39 13 7 0 -0.68 0.78 13 7 0 3.03 1.26 13 7 0 0.26 1.06 15 -8 0 4.07 1.64 15 -8 0 2.03 1.27 -15 8 0 1.82 0.33 14 -8 0 8.42 1.72 14 -8 0 8.44 1.50 -14 8 0 8.97 0.64 13 -8 0 1.28 0.87 -13 8 0 1.00 0.24 12 -8 0 1.94 0.87 -12 8 0 1.07 0.23 11 -8 0 0.30 0.64 11 -8 0 0.54 1.08 11 -8 0 2.82 0.80 -11 8 0 1.33 0.22 -11 8 0 0.86 0.71 10 -8 0 46.44 2.86 10 -8 0 51.53 2.78 10 -8 0 48.92 3.03 -10 8 0 51.84 2.36 -10 8 0 53.85 3.02 9 -8 0 13.46 1.43 9 -8 0 16.09 1.34 9 -8 0 19.17 1.56 9 -8 0 16.62 1.20 -9 8 0 14.03 1.33 -9 8 0 13.47 1.35 -9 8 0 15.60 0.82 8 -8 0 45.91 2.51 8 -8 0 44.67 2.50 8 -8 0 41.05 2.50 8 -8 0 46.22 2.34 8 -8 0 46.38 2.45 -8 8 0 42.09 2.35 -8 8 0 45.16 2.58 -8 8 0 43.13 2.58 -8 8 0 46.27 2.08 7 -8 0 56.78 2.74 7 -8 0 53.08 2.88 7 -8 0 54.90 2.90 7 -8 0 54.13 2.88 7 -8 0 58.78 2.84 -7 8 0 55.25 2.52 -7 8 0 55.55 2.97 -7 8 0 52.59 2.99 -7 8 0 55.03 2.63 6 -8 0 67.01 3.43 6 -8 0 65.16 3.40 6 -8 0 69.02 3.24 6 -8 0 73.47 3.36 6 -8 0 70.36 3.41 -6 8 0 67.72 3.15 -6 8 0 65.23 3.45 -6 8 0 67.67 3.49 -6 8 0 68.48 3.08 5 -8 0 127.32 5.73 5 -8 0 129.79 5.93 5 -8 0 124.18 5.92 5 -8 0 125.47 5.95 5 -8 0 137.93 5.88 -5 8 0 124.78 5.62 -5 8 0 122.71 5.97 -5 8 0 126.40 5.69 -5 8 0 132.67 6.00 -5 8 0 118.93 5.97 4 -8 0 46.99 2.17 4 -8 0 41.25 2.02 4 -8 0 41.14 2.22 4 -8 0 44.80 2.22 -4 8 0 43.21 2.28 -4 8 0 42.92 2.02 -4 8 0 41.48 1.96 -4 8 0 41.36 2.26 -4 8 0 41.21 2.26 3 -8 0 59.68 2.93 3 -8 0 59.24 2.73 3 -8 0 66.15 2.88 3 -8 0 57.10 2.95 -3 8 0 58.27 2.97 -3 8 0 56.30 2.96 -3 8 0 58.60 2.77 -3 8 0 60.49 3.00 2 -8 0 228.17 10.09 2 -8 0 226.75 10.30 2 -8 0 209.96 10.37 2 -8 0 261.33 10.24 2 -8 0 233.42 10.34 -2 8 0 225.95 10.32 -2 8 0 214.34 10.32 -2 8 0 222.82 10.16 -2 8 0 237.84 10.40 1 -8 0 490.09 19.33 1 -8 0 445.67 19.47 1 -8 0 439.07 19.54 1 -8 0 444.93 19.44 -1 8 0 439.54 19.52 -1 8 0 405.62 19.43 -1 8 0 420.45 19.46 -1 8 0 424.14 19.31 0 -8 0 237.49 10.75 0 -8 0 244.29 10.74 0 -8 0 246.89 10.57 0 -8 0 233.59 10.85 0 8 0 233.91 10.62 0 8 0 241.50 10.85 0 8 0 230.15 10.75 -1 -8 0 72.04 3.55 -1 -8 0 69.04 3.66 -1 -8 0 69.62 3.33 -1 -8 0 80.19 3.28 1 8 0 70.61 3.42 1 8 0 73.51 3.65 1 8 0 70.83 3.55 -2 -8 0 20.54 1.30 -2 -8 0 22.67 1.34 -2 -8 0 19.34 1.45 -2 -8 0 20.56 1.02 2 8 0 19.31 1.22 2 8 0 18.30 1.27 2 8 0 20.26 1.18 2 8 0 21.23 1.43 -3 -8 0 73.02 3.82 -3 -8 0 71.48 3.59 -3 -8 0 75.68 3.27 3 8 0 69.81 3.61 3 8 0 74.66 3.76 3 8 0 69.16 3.47 3 8 0 71.00 3.53 -4 -8 0 79.97 4.41 -4 -8 0 88.43 3.82 -4 -8 0 87.59 4.21 -4 -8 0 81.94 4.24 4 8 0 87.28 4.15 4 8 0 84.83 4.08 4 8 0 84.47 4.10 4 8 0 83.41 4.22 4 8 0 85.28 4.37 -5 -8 0 25.49 1.68 -5 -8 0 27.97 1.31 -5 -8 0 25.56 1.94 5 8 0 34.02 2.98 5 8 0 28.11 1.68 5 8 0 26.21 1.68 5 8 0 26.19 1.74 5 8 0 27.21 1.60 -6 -8 0 18.89 1.78 -6 -8 0 22.89 1.56 -6 -8 0 21.12 1.05 6 8 0 22.33 1.52 6 8 0 21.11 1.39 6 8 0 20.36 1.55 -7 -8 0 46.71 3.06 -7 -8 0 48.41 2.18 -7 -8 0 51.35 2.76 7 8 0 47.23 2.62 7 8 0 45.57 2.68 7 8 0 45.89 2.78 -8 -8 0 38.66 1.81 -8 -8 0 39.91 2.85 8 8 0 39.36 2.33 8 8 0 40.45 2.44 8 8 0 39.88 2.53 -9 -8 0 3.10 1.11 9 8 0 1.77 0.74 9 8 0 1.85 0.76 9 8 0 2.27 0.58 -10 -8 0 3.26 1.31 10 8 0 3.87 0.93 10 8 0 2.52 0.87 10 8 0 2.97 0.73 -11 -8 0 0.51 1.22 11 8 0 1.21 0.97 11 8 0 2.36 0.73 11 8 0 2.46 1.00 12 8 0 1.76 1.13 12 8 0 0.22 0.75 12 8 0 0.45 0.95 15 -9 0 9.29 1.64 15 -9 0 7.79 1.78 14 -9 0 3.96 1.23 -14 9 0 2.73 0.38 13 -9 0 3.92 1.07 -13 9 0 3.75 0.42 12 -9 0 12.11 1.64 -12 9 0 9.34 0.65 11 -9 0 1.74 0.79 11 -9 0 1.43 0.64 -11 9 0 1.20 0.25 -11 9 0 0.32 0.67 10 -9 0 29.91 2.38 10 -9 0 31.81 2.07 10 -9 0 33.12 1.96 -10 9 0 28.96 2.14 -10 9 0 30.83 1.52 -10 9 0 30.06 2.18 9 -9 0 35.76 2.36 9 -9 0 38.83 2.12 9 -9 0 39.70 2.31 -9 9 0 38.47 1.80 -9 9 0 36.12 2.33 -9 9 0 36.67 2.40 8 -9 0 72.39 3.57 8 -9 0 74.16 3.78 8 -9 0 74.84 3.79 -8 9 0 74.91 3.34 -8 9 0 72.18 3.45 -8 9 0 73.15 3.86 -8 9 0 72.94 3.92 7 -9 0 81.32 4.13 7 -9 0 85.62 4.16 7 -9 0 84.44 4.07 7 -9 0 81.52 4.11 -7 9 0 83.30 4.21 -7 9 0 84.50 3.74 -7 9 0 79.50 4.22 -7 9 0 82.89 3.82 6 -9 0 131.40 5.62 6 -9 0 120.13 5.67 6 -9 0 118.93 5.42 6 -9 0 114.44 5.62 6 -9 0 117.04 5.65 -6 9 0 113.17 5.71 -6 9 0 122.67 5.37 -6 9 0 115.68 5.71 -6 9 0 116.41 5.29 5 -9 0 32.68 1.92 5 -9 0 32.74 1.92 5 -9 0 32.61 1.88 5 -9 0 33.55 1.67 5 -9 0 37.93 1.87 -5 9 0 37.71 2.02 -5 9 0 33.45 1.59 -5 9 0 32.29 1.95 -5 9 0 32.23 1.94 -5 9 0 33.49 1.64 4 -9 0 1.75 0.29 4 -9 0 1.83 0.44 4 -9 0 2.20 0.39 4 -9 0 2.03 0.39 -4 9 0 1.78 0.41 -4 9 0 1.19 0.34 -4 9 0 1.53 0.24 -4 9 0 1.60 0.42 3 -9 0 64.24 3.14 3 -9 0 65.17 2.91 3 -9 0 59.57 3.20 3 -9 0 70.06 3.08 3 -9 0 61.83 3.17 -3 9 0 58.96 3.17 -3 9 0 61.95 3.18 -3 9 0 65.02 3.23 -3 9 0 62.62 2.96 2 -9 0 153.05 7.01 2 -9 0 168.70 6.93 2 -9 0 142.54 7.07 2 -9 0 160.53 7.07 -2 9 0 144.59 7.04 -2 9 0 152.01 7.10 -2 9 0 149.35 6.86 -2 9 0 146.19 7.01 1 -9 0 129.61 6.08 1 -9 0 124.28 5.96 1 -9 0 138.02 5.81 1 -9 0 126.76 5.93 -1 9 0 123.69 5.80 -1 9 0 122.38 5.92 -1 9 0 128.59 6.04 -1 9 0 124.72 5.98 0 -9 0 117.35 5.39 0 -9 0 107.14 5.27 0 -9 0 116.70 5.36 0 -9 0 113.11 5.50 0 9 0 110.64 5.32 0 9 0 110.21 5.38 0 9 0 118.85 5.49 0 9 0 113.58 5.23 -1 -9 0 53.08 2.95 -1 -9 0 51.56 2.56 -1 -9 0 57.64 2.50 -1 -9 0 54.99 2.80 -1 -9 0 52.71 2.80 1 9 0 59.04 2.98 1 9 0 52.00 2.66 1 9 0 52.21 2.74 1 9 0 53.49 2.82 -2 -9 0 92.91 4.25 -2 -9 0 91.48 4.77 -2 -9 0 95.12 4.60 -2 -9 0 88.26 4.29 -2 -9 0 109.35 4.38 -2 -9 0 92.93 4.60 2 9 0 92.80 4.61 2 9 0 100.36 4.76 2 9 0 89.76 4.51 2 9 0 91.42 4.46 -3 -9 0 348.29 15.89 -3 -9 0 356.69 15.71 -3 -9 0 330.04 15.26 -3 -9 0 366.26 15.68 3 9 0 345.72 15.68 3 9 0 327.32 15.56 3 9 0 344.39 15.53 3 9 0 365.98 15.83 -4 -9 0 153.87 6.72 -4 -9 0 150.21 7.43 -4 -9 0 152.67 7.15 4 9 0 154.84 7.08 4 9 0 150.04 7.18 4 9 0 152.84 7.03 4 9 0 145.50 7.01 -5 -9 0 45.87 2.58 -5 -9 0 46.94 2.12 -5 -9 0 45.41 2.86 5 9 0 44.83 2.49 5 9 0 43.38 2.57 5 9 0 45.84 2.45 -6 -9 0 7.19 1.15 -6 -9 0 3.88 0.87 -6 -9 0 5.06 0.43 6 9 0 3.97 0.82 6 9 0 5.04 0.74 6 9 0 6.09 0.86 -7 -9 0 4.19 0.89 -7 -9 0 5.15 0.42 -7 -9 0 5.22 1.12 7 9 0 3.55 0.70 7 9 0 6.06 1.00 7 9 0 5.94 0.82 -8 -9 0 9.34 1.49 -8 -9 0 9.52 0.57 8 9 0 8.50 1.26 8 9 0 8.91 1.21 8 9 0 9.92 1.09 -9 -9 0 4.29 1.32 9 9 0 3.93 0.78 9 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6 -10 0 114.05 5.77 6 -10 0 115.59 5.78 6 -10 0 122.60 5.50 -6 10 0 123.19 5.40 -6 10 0 120.91 5.45 -6 10 0 118.99 5.84 -6 10 0 128.15 5.88 -6 10 0 116.05 5.85 5 -10 0 89.00 4.38 5 -10 0 86.82 4.05 5 -10 0 85.93 4.36 5 -10 0 89.76 4.34 5 -10 0 97.58 4.30 -5 10 0 92.71 4.06 -5 10 0 89.63 4.42 -5 10 0 84.01 4.39 -5 10 0 84.50 4.40 4 -10 0 43.38 2.29 4 -10 0 45.18 2.21 4 -10 0 42.04 2.00 4 -10 0 41.31 2.35 -4 10 0 42.23 2.04 -4 10 0 41.79 2.33 -4 10 0 38.38 2.32 -4 10 0 43.13 2.38 3 -10 0 86.08 4.18 3 -10 0 88.23 3.91 3 -10 0 87.57 4.25 3 -10 0 84.30 4.28 3 -10 0 94.97 4.12 -3 10 0 80.40 3.98 -3 10 0 83.73 4.24 -3 10 0 87.03 4.30 -3 10 0 84.42 4.22 2 -10 0 97.65 4.95 2 -10 0 110.02 4.75 2 -10 0 104.65 4.91 2 -10 0 100.12 4.84 -2 10 0 105.93 4.98 -2 10 0 98.97 4.69 -2 10 0 95.95 4.89 -2 10 0 98.14 4.85 1 -10 0 122.11 5.83 1 -10 0 124.89 5.80 1 -10 0 129.67 5.66 1 -10 0 117.56 5.91 -1 10 0 118.68 5.78 -1 10 0 121.07 5.85 -1 10 0 121.89 5.66 -1 10 0 127.26 5.93 0 -10 0 44.87 2.53 0 -10 0 43.27 2.41 0 -10 0 43.93 2.17 0 -10 0 43.74 2.38 0 10 0 41.67 2.38 0 10 0 46.92 2.51 0 10 0 42.51 2.33 0 10 0 42.40 2.37 -1 -10 0 83.86 3.99 -1 -10 0 92.95 3.90 -1 -10 0 84.96 4.25 -1 -10 0 81.95 4.41 1 10 0 88.02 4.40 1 10 0 84.00 4.26 1 10 0 86.21 4.17 1 10 0 84.26 4.09 -2 -10 0 244.32 10.40 -2 -10 0 236.42 10.79 -2 -10 0 232.11 11.00 -2 -10 0 231.44 10.80 2 10 0 233.31 10.81 2 10 0 235.01 10.70 2 10 0 242.05 10.95 2 10 0 228.73 10.63 -3 -10 0 399.33 16.55 -3 -10 0 369.44 17.21 -3 -10 0 372.22 16.97 3 10 0 372.81 16.84 3 10 0 381.19 16.90 3 10 0 366.18 17.00 -4 -10 0 121.88 5.79 -4 -10 0 122.76 6.12 -4 -10 0 117.99 5.31 4 10 0 114.11 5.67 4 10 0 118.85 5.82 4 10 0 119.96 5.65 4 10 0 115.63 5.62 -5 -10 0 14.52 0.78 -5 -10 0 14.23 1.58 -5 -10 0 13.69 1.35 5 10 0 14.26 1.28 5 10 0 12.52 1.08 5 10 0 13.01 1.16 -6 -10 0 -0.02 0.22 -6 -10 0 -0.43 0.63 -6 -10 0 2.04 0.79 6 10 0 0.33 0.46 6 10 0 0.22 0.34 6 10 0 0.02 0.42 -7 -10 0 9.63 1.51 -7 -10 0 8.29 1.16 -7 -10 0 9.75 0.62 7 10 0 10.67 1.22 7 10 0 9.03 1.20 7 10 0 9.78 1.07 -8 -10 0 8.34 1.40 8 10 0 9.86 1.29 8 10 0 9.37 1.34 8 10 0 8.24 1.10 -9 -10 0 0.82 1.09 9 10 0 2.35 0.62 9 10 0 1.18 0.77 9 10 0 0.36 0.71 -10 -10 0 3.23 1.44 10 10 0 0.27 0.71 10 10 0 -0.60 0.85 -11 -10 0 0.61 1.53 11 10 0 3.30 1.17 11 10 0 1.64 0.88 11 10 0 2.26 0.82 15 -11 0 0.79 1.39 15 -11 0 2.07 1.43 14 -11 0 5.73 1.41 13 -11 0 9.13 1.45 -13 11 0 12.04 1.91 12 -11 0 0.39 0.79 -12 11 0 0.03 0.20 -12 11 0 0.21 0.76 11 -11 0 14.97 1.63 11 -11 0 16.94 1.76 -11 11 0 15.99 1.73 -11 11 0 17.12 1.76 -11 11 0 16.78 0.95 10 -11 0 47.73 2.71 10 -11 0 40.00 2.39 -10 11 0 45.39 2.76 -10 11 0 43.61 2.07 -10 11 0 37.26 2.74 9 -11 0 8.08 0.96 9 -11 0 9.12 1.20 -9 11 0 9.57 1.31 -9 11 0 6.19 0.99 -9 11 0 9.51 0.57 8 -11 0 5.85 0.76 8 -11 0 6.39 0.99 -8 11 0 7.56 1.05 -8 11 0 6.72 0.56 -8 11 0 7.47 0.49 -8 11 0 6.17 0.98 7 -11 0 52.57 2.90 7 -11 0 53.03 2.57 7 -11 0 52.50 2.92 -7 11 0 53.24 3.01 -7 11 0 52.18 2.49 -7 11 0 54.15 3.00 6 -11 0 187.89 8.57 6 -11 0 191.21 8.92 6 -11 0 189.42 8.96 -6 11 0 193.21 9.01 -6 11 0 186.91 9.02 -6 11 0 202.40 8.57 -6 11 0 197.07 9.03 5 -11 0 225.29 10.20 5 -11 0 229.26 10.54 5 -11 0 241.17 10.49 5 -11 0 223.39 10.60 -5 11 0 236.55 10.67 -5 11 0 221.65 10.62 -5 11 0 238.82 10.23 -5 11 0 229.51 10.66 4 -11 0 149.60 6.64 4 -11 0 142.73 7.02 4 -11 0 161.93 6.93 4 -11 0 150.63 6.99 4 -11 0 143.82 7.05 -4 11 0 156.73 7.13 -4 11 0 143.99 7.04 -4 11 0 151.24 6.73 -4 11 0 141.96 7.05 3 -11 0 117.02 6.05 3 -11 0 126.16 5.98 3 -11 0 125.16 6.04 3 -11 0 131.49 5.88 -3 11 0 126.89 6.06 -3 11 0 142.40 6.17 -3 11 0 120.43 5.75 -3 11 0 121.51 6.01 2 -11 0 103.92 5.03 2 -11 0 100.45 4.97 2 -11 0 101.36 5.12 2 -11 0 110.79 4.87 -2 11 0 103.47 4.81 -2 11 0 99.85 4.98 -2 11 0 108.86 5.15 -2 11 0 97.94 5.03 1 -11 0 90.26 3.95 1 -11 0 84.74 4.11 1 -11 0 80.54 4.25 1 -11 0 81.67 4.13 -1 11 0 78.94 4.05 -1 11 0 83.38 4.26 -1 11 0 80.08 3.93 -1 11 0 79.77 4.14 0 -11 0 43.17 2.70 0 -11 0 49.00 2.58 0 -11 0 47.13 2.34 0 -11 0 48.11 2.61 0 11 0 45.17 2.59 0 11 0 49.88 2.76 0 11 0 45.91 2.41 0 11 0 46.24 2.51 -1 -11 0 90.68 4.81 -1 -11 0 96.40 4.23 -1 -11 0 89.56 4.36 -1 -11 0 91.99 4.63 1 11 0 92.66 4.80 1 11 0 93.79 4.54 1 11 0 92.31 4.64 1 11 0 95.56 4.47 -2 -11 0 139.56 6.83 -2 -11 0 131.44 6.22 -2 -11 0 138.44 6.60 2 11 0 135.05 6.48 2 11 0 139.99 6.63 2 11 0 140.90 6.44 -3 -11 0 88.13 4.82 -3 -11 0 87.60 4.54 -3 -11 0 96.51 4.11 3 11 0 91.21 4.46 3 11 0 86.58 4.35 3 11 0 89.07 4.41 3 11 0 91.50 4.59 -4 -11 0 25.85 1.86 -4 -11 0 23.93 2.04 -4 -11 0 23.74 1.23 4 11 0 24.13 1.61 4 11 0 25.19 1.62 4 11 0 22.73 1.74 -5 -11 0 -0.21 0.73 -5 -11 0 -0.26 0.21 -5 -11 0 1.13 0.72 5 11 0 -0.14 0.37 5 11 0 0.37 0.42 5 11 0 -0.20 0.42 -6 -11 0 1.45 0.92 -6 -11 0 0.14 0.85 6 11 0 -0.07 0.51 6 11 0 -0.15 0.55 6 11 0 0.15 0.43 -7 -11 0 1.51 0.30 -7 -11 0 2.26 0.99 7 11 0 2.02 0.71 7 11 0 2.06 0.70 7 11 0 1.63 0.57 -8 -11 0 2.73 1.10 8 11 0 1.96 0.85 8 11 0 2.97 0.83 8 11 0 1.48 0.67 -9 -11 0 1.19 1.08 9 11 0 0.04 0.68 9 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2 12 0 108.41 5.35 2 12 0 108.88 5.31 -3 -12 0 29.60 2.08 -3 -12 0 29.92 2.37 -3 -12 0 32.69 1.57 3 12 0 33.38 2.13 3 12 0 33.12 2.46 3 12 0 29.56 1.90 3 12 0 30.71 1.88 -4 -12 0 19.36 1.97 -4 -12 0 22.90 1.85 4 12 0 20.03 1.65 4 12 0 20.76 1.48 4 12 0 19.48 1.46 -5 -12 0 4.03 0.44 -5 -12 0 3.90 1.08 5 12 0 4.50 0.76 5 12 0 4.10 0.73 5 12 0 3.88 0.81 -6 -12 0 5.83 1.25 -6 -12 0 9.09 0.63 6 12 0 8.23 1.22 6 12 0 8.67 1.20 6 12 0 8.31 1.10 -7 -12 0 12.77 2.02 7 12 0 10.11 1.30 7 12 0 10.36 1.34 7 12 0 7.16 1.13 -8 -12 0 1.65 1.16 8 12 0 2.58 0.84 8 12 0 1.40 0.74 8 12 0 3.06 0.92 9 12 0 0.72 1.28 9 12 0 0.69 0.88 9 12 0 2.93 1.13 -10 -12 0 1.20 1.72 10 12 0 1.11 1.12 10 12 0 -0.06 0.86 10 12 0 -0.27 0.97 14 -13 0 6.46 1.53 -14 13 0 6.75 1.54 13 -13 0 8.72 1.48 -13 13 0 7.95 1.35 12 -13 0 9.28 1.43 -12 13 0 11.25 1.77 -12 13 0 12.72 1.83 11 -13 0 23.68 2.08 -11 13 0 21.19 2.03 -11 13 0 21.02 2.11 10 -13 0 2.79 0.85 10 -13 0 3.06 0.69 -10 13 0 1.48 0.77 -10 13 0 2.99 0.86 9 -13 0 2.60 0.58 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-5 22 13.33 2.13 7 5 -22 11.05 1.74 7 5 -22 9.80 1.99 7 5 -22 10.14 0.99 -7 -5 22 14.25 2.12 6 5 -22 2.50 1.44 6 5 -22 2.27 1.16 6 5 -22 3.17 0.57 -6 -5 22 4.20 1.17 5 5 -22 2.42 1.34 5 5 -22 3.45 1.20 5 5 -22 2.68 0.52 -5 -5 22 0.27 1.79 4 5 -22 0.06 0.96 4 5 -22 -0.85 0.34 4 5 -22 -0.31 1.17 -4 -5 22 -0.73 0.90 -4 -5 22 -0.09 1.53 3 5 -22 4.39 0.63 3 5 -22 4.32 1.03 3 5 -22 4.16 1.42 -3 -5 22 6.22 1.19 -3 -5 22 6.70 1.54 2 5 -22 8.95 0.95 -2 -5 22 10.31 1.51 -2 -5 22 8.48 1.87 1 5 -22 7.55 1.69 -1 -5 22 5.78 1.41 0 5 -22 2.99 0.62 0 5 -22 2.10 1.21 0 -5 22 3.38 1.63 0 -5 22 0.54 1.20 8 4 -22 4.56 0.63 8 4 -22 5.25 1.85 8 4 -22 2.23 1.32 -8 -4 22 3.35 1.14 7 4 -22 1.88 1.37 7 4 -22 2.60 0.53 7 4 -22 1.27 1.10 -7 -4 22 2.77 1.12 6 4 -22 6.15 1.54 6 4 -22 8.28 1.47 6 4 -22 6.47 0.86 -6 -4 22 6.02 1.40 5 4 -22 -0.43 1.20 5 4 -22 0.64 1.02 5 4 -22 0.52 0.45 -5 -4 22 -0.58 0.83 -5 -4 22 -1.45 1.00 4 4 -22 0.91 0.46 4 4 -22 0.95 0.89 4 4 -22 5.32 1.60 -4 -4 22 2.23 1.35 -4 -4 22 0.41 0.83 3 4 -22 6.75 1.09 3 4 -22 8.42 1.87 3 4 -22 5.31 0.78 -3 -4 22 9.30 2.52 -3 -4 22 5.61 1.10 2 4 -22 5.80 0.77 2 4 -22 5.92 1.71 -2 -4 22 5.86 1.75 1 4 -22 7.78 0.96 1 4 -22 7.01 1.66 -1 -4 22 5.71 1.42 -1 -4 22 5.23 1.38 0 4 -22 4.34 1.58 0 4 -22 3.35 0.62 0 -4 22 5.78 1.39 0 -4 22 4.28 1.53 8 3 -22 1.40 1.64 8 3 -22 3.17 0.63 8 3 -22 4.19 1.33 -8 -3 22 3.34 1.14 7 3 -22 2.38 0.56 7 3 -22 4.16 1.31 7 3 -22 1.71 1.47 -7 -3 22 2.28 1.12 6 3 -22 4.33 1.44 6 3 -22 5.20 1.21 6 3 -22 4.39 0.68 -6 -3 22 7.26 1.39 5 3 -22 0.73 1.03 5 3 -22 -0.61 1.33 5 3 -22 0.63 0.42 -5 -3 22 -1.62 0.81 -5 -3 22 -1.31 0.96 4 3 -22 0.34 0.39 4 3 -22 -1.00 1.27 4 3 -22 -1.55 0.87 -4 -3 22 1.32 0.94 -4 -3 22 1.51 1.15 3 3 -22 0.07 0.84 3 3 -22 0.89 1.24 3 3 -22 -0.38 0.43 -3 -3 22 0.94 1.11 -3 -3 22 1.43 0.95 2 3 -22 -0.14 1.23 -2 -3 22 -0.48 1.11 -2 -3 22 0.98 1.10 1 3 -22 2.79 1.39 1 3 -22 1.78 0.45 -1 -3 22 1.24 1.20 -1 -3 22 4.63 1.19 0 3 -22 14.27 2.50 0 3 -22 9.42 1.03 0 -3 22 8.72 1.67 0 -3 22 9.99 1.82 8 2 -22 4.96 1.36 8 2 -22 6.28 0.84 8 2 -22 3.20 1.89 -8 -2 22 5.09 1.30 7 2 -22 0.33 1.12 7 2 -22 0.22 1.61 7 2 -22 0.89 0.46 -7 -2 22 1.94 1.11 6 2 -22 -1.72 1.03 6 2 -22 -1.22 1.36 6 2 -22 0.13 0.41 -6 -2 22 1.14 1.01 5 2 -22 3.18 1.02 5 2 -22 2.66 1.37 5 2 -22 0.32 0.41 -5 -2 22 1.40 1.07 -5 -2 22 1.29 0.89 4 2 -22 -0.67 1.28 4 2 -22 1.67 0.51 4 2 -22 0.65 0.98 -4 -2 22 0.87 0.90 -4 -2 22 2.58 1.09 3 2 -22 0.63 0.87 3 2 -22 4.30 1.56 -3 -2 22 2.69 1.03 -3 -2 22 3.56 1.38 2 2 -22 2.31 1.51 2 2 -22 2.16 0.56 -2 -2 22 3.06 1.20 -2 -2 22 4.15 1.35 1 2 -22 3.03 1.55 -1 -2 22 3.22 1.48 -1 -2 22 4.81 1.23 8 1 -22 4.55 0.72 8 1 -22 4.88 1.53 8 1 -22 7.02 2.23 -8 -1 22 6.23 1.41 7 1 -22 0.67 1.54 7 1 -22 1.07 1.18 7 1 -22 -0.07 0.46 -7 -1 22 0.57 1.26 6 1 -22 -0.14 1.32 6 1 -22 -1.43 1.06 6 1 -22 0.98 0.41 -6 -1 22 -0.90 1.10 5 1 -22 1.28 0.96 5 1 -22 -0.31 0.42 5 1 -22 1.25 1.41 -5 -1 22 2.22 1.15 -5 -1 22 -1.45 1.10 4 1 -22 -0.15 0.92 4 1 -22 -2.27 1.29 -4 -1 22 0.99 1.08 -4 -1 22 1.44 0.95 3 1 -22 -0.02 1.20 3 1 -22 -0.02 0.39 -3 -1 22 0.76 1.01 -3 -1 22 1.51 1.17 2 1 -22 3.30 1.64 2 1 -22 1.93 0.55 -2 -1 22 1.41 1.16 -2 -1 22 1.67 1.20 7 0 -22 2.24 1.89 7 0 -22 -0.07 1.22 7 0 -22 0.32 0.47 -7 0 22 1.97 1.10 6 0 -22 -1.44 1.01 6 0 -22 0.08 0.49 6 0 -22 3.15 1.67 -6 0 22 0.76 1.16 5 0 -22 1.06 1.04 5 0 -22 0.40 1.43 -5 0 22 -0.19 1.26 -5 0 22 0.85 1.12 4 0 -22 1.01 1.30 4 0 -22 0.37 1.05 4 0 -22 -0.45 0.42 -4 0 22 0.25 1.20 -4 0 22 -0.82 1.37 -4 0 22 1.26 1.01 3 0 -22 0.91 0.47 3 0 -22 -1.45 1.24 -3 0 22 1.78 1.02 -3 0 22 2.05 1.31 -3 0 22 0.65 1.59 6 -1 -22 1.02 1.48 6 -1 -22 -0.04 0.47 -6 1 22 -0.07 1.34 -6 1 22 -0.57 1.14 5 -1 -22 -1.55 1.56 5 -1 -22 -0.86 1.06 5 -1 -22 0.27 0.46 -5 1 22 0.20 1.34 -5 1 22 0.42 1.24 4 -1 -22 1.62 1.71 4 -1 -22 1.70 0.55 -4 1 22 4.03 1.44 -4 1 22 1.30 1.40 4 7 -23 -0.32 0.33 4 7 -23 -0.60 1.43 4 7 -23 -0.85 1.04 -4 -7 23 0.52 1.07 -4 -7 23 0.54 1.21 3 7 -23 0.05 0.37 3 7 -23 -0.62 1.26 -3 -7 23 -1.35 1.13 5 6 -23 1.43 1.09 5 6 -23 0.07 0.39 5 6 -23 0.36 1.29 -5 -6 23 1.42 1.14 -5 -6 23 2.65 1.11 4 6 -23 -0.71 1.00 4 6 -23 3.02 1.48 4 6 -23 1.58 0.51 -4 -6 23 -1.24 1.00 -4 -6 23 2.32 1.20 3 6 -23 2.59 1.52 3 6 -23 -1.84 0.99 -3 -6 23 2.25 1.07 -3 -6 23 0.72 1.28 5 5 -23 0.43 1.13 5 5 -23 0.69 0.43 5 5 -23 0.31 1.44 -5 -5 23 -1.02 1.03 -5 -5 23 -0.53 1.08 4 5 -23 -0.42 1.34 4 5 -23 0.49 0.46 4 5 -23 3.86 1.10 -4 -5 23 1.10 1.16 -4 -5 23 -0.97 0.99 3 5 -23 -0.92 1.34 3 5 -23 -1.55 0.93 3 5 -23 0.24 0.46 -3 -5 23 2.70 1.09 -3 -5 23 -0.12 1.20 5 4 -23 -1.58 1.31 5 4 -23 -2.09 1.03 -5 -4 23 -0.90 1.16 4 4 -23 3.41 1.10 4 4 -23 3.79 1.50 -4 -4 23 4.76 1.46 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 12713 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.52985(2) 0.50167(2) 0.63009(2) 0.01296(3) Uani 1 1 d . . . . . Ba2 Ba 0.49064(2) 0.49489(2) 0.87210(2) 0.01392(3) Uani 1 1 d . . . . . S1 S 0.34639(4) 0.35152(3) 0.67665(3) 0.01389(8) Uani 1 1 d . . . . . S2 S 0.61602(4) 0.37244(3) 0.74808(3) 0.01425(8) Uani 1 1 d . . . . . S3 S 0.39724(4) 0.62210(3) 0.74851(3) 0.01509(8) Uani 1 1 d . . . . . S4 S 0.66830(4) 0.65405(3) 0.82911(3) 0.01584(8) Uani 1 1 d . . . . . S5 S 0.40648(4) 0.32305(3) 0.44187(3) 0.01275(7) Uani 1 1 d . . . . . S6 S 0.27853(4) 0.47277(3) 0.47956(3) 0.01478(8) Uani 1 1 d . . . . . S7 S 0.55628(4) 0.34741(3) 0.97732(3) 0.01424(8) Uani 1 1 d . . . . . S8 S 0.72922(4) 0.53703(3) 1.03985(3) 0.01784(8) Uani 1 1 d . . . . . N1 N 0.45106(13) 0.20985(9) 0.65524(9) 0.0153(3) Uani 1 1 d . . . . . N2 N 0.55210(13) 0.78903(9) 0.83808(9) 0.0142(3) Uani 1 1 d . . . . . N3 N 0.16262(12) 0.29287(9) 0.41172(9) 0.0142(3) Uani 1 1 d . . . . . N4 N 0.80082(13) 0.38251(9) 1.04330(9) 0.0153(3) Uani 1 1 d . . . . . C1 C 0.46906(14) 0.30186(10) 0.69015(10) 0.0120(3) Uani 1 1 d . . . . . C2 C 0.32763(16) 0.14760(12) 0.60423(13) 0.0231(4) Uani 1 1 d . . . . . H2A H 0.333474 0.103129 0.550280 0.028 Uiso 1 1 calc R U . . . H2B H 0.272484 0.185021 0.583429 0.028 Uiso 1 1 calc R U . . . C3 C 0.26943(19) 0.09298(15) 0.65737(18) 0.0413(6) Uani 1 1 d . . . . . H3 H 0.322310 0.051739 0.674149 0.050 Uiso 1 1 calc R U . . . C4 C 0.1420(2) 0.03149(16) 0.5966(2) 0.0518(7) Uani 1 1 d . . . . . H4A H 0.105228 -0.006598 0.628770 0.078 Uiso 1 1 calc R U . . . H4B H 0.150575 -0.009111 0.542262 0.078 Uiso 1 1 calc R U . . . H4C H 0.088640 0.070767 0.579686 0.078 Uiso 1 1 calc R U . . . C5 C 0.2591(2) 0.1552(2) 0.74305(18) 0.0586(8) Uani 1 1 d . . . . . H5A H 0.341554 0.193432 0.781601 0.088 Uiso 1 1 calc R U . . . H5B H 0.222338 0.116716 0.774942 0.088 Uiso 1 1 calc R U . . . H5C H 0.206652 0.195707 0.727876 0.088 Uiso 1 1 calc R U . . . C6 C 0.55178(16) 0.16404(11) 0.66698(12) 0.0187(3) Uani 1 1 d . . . . . H6A H 0.523755 0.107243 0.682833 0.022 Uiso 1 1 calc R U . . . H6B H 0.622770 0.206203 0.718217 0.022 Uiso 1 1 calc R U . . . C7 C 0.59606(18) 0.13700(13) 0.58469(13) 0.0260(4) Uani 1 1 d . . . . . H7 H 0.523598 0.095769 0.532748 0.031 Uiso 1 1 calc R U . . . C8 C 0.6902(2) 0.08113(15) 0.60446(16) 0.0388(5) Uani 1 1 d . . . . . H8A H 0.717654 0.060958 0.551642 0.058 Uiso 1 1 calc R U . . . H8B H 0.651709 0.026501 0.618526 0.058 Uiso 1 1 calc R U . . . H8C H 0.761460 0.120171 0.655861 0.058 Uiso 1 1 calc R U . . . C9 C 0.6514(2) 0.22006(15) 0.55890(13) 0.0318(5) Uani 1 1 d . . . . . H9A H 0.723594 0.260771 0.608649 0.048 Uiso 1 1 calc R U . . . H9B H 0.589598 0.254599 0.546117 0.048 Uiso 1 1 calc R U . . . H9C H 0.676623 0.198420 0.505288 0.048 Uiso 1 1 calc R U . . . C10 C 0.54105(15) 0.69739(11) 0.80807(10) 0.0134(3) Uani 1 1 d . . . . . C11 C 0.44430(16) 0.82693(11) 0.81939(11) 0.0167(3) Uani 1 1 d . . . . . H11A H 0.463607 0.889131 0.863799 0.020 Uiso 1 1 calc R U . . . H11B H 0.373935 0.786258 0.827946 0.020 Uiso 1 1 calc R U . . . C12 C 0.40465(16) 0.83580(11) 0.72505(11) 0.0177(3) Uani 1 1 d . . . . . H12 H 0.386359 0.772968 0.680476 0.021 Uiso 1 1 calc R U . . . C13 C 0.28609(17) 0.86696(13) 0.71345(13) 0.0277(4) Uani 1 1 d . . . . . H13A H 0.302139 0.928288 0.757054 0.042 Uiso 1 1 calc R U . . . H13B H 0.222981 0.822052 0.723460 0.042 Uiso 1 1 calc R U . . . H13C H 0.256719 0.870615 0.652357 0.042 Uiso 1 1 calc R U . . . C14 C 0.50482(18) 0.90233(13) 0.70782(13) 0.0271(4) Uani 1 1 d . . . . . H14A H 0.524839 0.964157 0.751558 0.041 Uiso 1 1 calc R U . . . H14B H 0.475032 0.906229 0.646861 0.041 Uiso 1 1 calc R U . . . H14C H 0.579029 0.879388 0.713976 0.041 Uiso 1 1 calc R U . . . C15 C 0.67208(16) 0.85480(11) 0.89335(11) 0.0175(3) Uani 1 1 d . . . . . H15A H 0.672497 0.916532 0.885236 0.021 Uiso 1 1 calc R U . . . H15B H 0.738068 0.833654 0.871491 0.021 Uiso 1 1 calc R U . . . C16 C 0.70189(17) 0.86516(12) 0.99368(11) 0.0219(4) Uani 1 1 d . . . . . H16 H 0.696430 0.801925 1.000777 0.026 Uiso 1 1 calc R U . . . C17 C 0.6126(2) 0.90674(14) 1.03612(12) 0.0309(4) Uani 1 1 d . . . . . H17A H 0.637233 0.913326 1.100455 0.046 Uiso 1 1 calc R U . . . H17B H 0.528717 0.865682 1.007131 0.046 Uiso 1 1 calc R U . . . H17C H 0.614326 0.967978 1.028063 0.046 Uiso 1 1 calc R U . . . C18 C 0.8350(2) 0.92397(16) 1.04056(14) 0.0386(5) Uani 1 1 d . . . . . H18A H 0.842677 0.986179 1.033869 0.058 Uiso 1 1 calc R U . . . H18B H 0.890570 0.894420 1.013336 0.058 Uiso 1 1 calc R U . . . H18C H 0.857286 0.929068 1.104577 0.058 Uiso 1 1 calc R U . . . C19 C 0.27207(14) 0.35609(10) 0.44151(10) 0.0122(3) Uani 1 1 d . . . . . C20 C 0.15084(15) 0.19303(11) 0.37452(11) 0.0165(3) Uani 1 1 d . . . . . H20A H 0.074045 0.157287 0.380099 0.020 Uiso 1 1 calc R U . . . H20B H 0.221227 0.177134 0.410951 0.020 Uiso 1 1 calc R U . . . C21 C 0.14772(15) 0.16271(11) 0.27605(11) 0.0178(3) Uani 1 1 d . . . . . H21 H 0.229182 0.194106 0.272043 0.021 Uiso 1 1 calc R U . . . C22 C 0.13232(18) 0.05798(12) 0.24633(13) 0.0276(4) Uani 1 1 d . . . . . H22A H 0.053821 0.025931 0.251232 0.041 Uiso 1 1 calc R U . . . H22B H 0.200769 0.043329 0.284900 0.041 Uiso 1 1 calc R U . . . H22C H 0.132478 0.037390 0.183772 0.041 Uiso 1 1 calc R U . . . C23 C 0.04629(18) 0.18847(14) 0.21421(12) 0.0279(4) Uani 1 1 d . . . . . H23A H -0.034484 0.158313 0.217136 0.042 Uiso 1 1 calc R U . . . H23B H 0.048986 0.167547 0.152300 0.042 Uiso 1 1 calc R U . . . H23C H 0.059220 0.256099 0.233453 0.042 Uiso 1 1 calc R U . . . C24 C 0.04731(15) 0.32020(12) 0.41253(11) 0.0179(3) Uani 1 1 d . . . . . H24A H -0.022736 0.270886 0.366401 0.021 Uiso 1 1 calc R U . . . H24B H 0.051019 0.377834 0.395282 0.021 Uiso 1 1 calc R U . . . C25 C 0.02142(16) 0.33683(12) 0.50301(12) 0.0197(3) Uani 1 1 d . . . . . H25 H 0.091848 0.387253 0.549223 0.024 Uiso 1 1 calc R U . . . C26 C 0.00808(17) 0.25071(13) 0.53393(13) 0.0241(4) Uani 1 1 d . . . . . H26A H -0.008421 0.265240 0.591930 0.036 Uiso 1 1 calc R U . . . H26B H 0.084737 0.230979 0.540429 0.036 Uiso 1 1 calc R U . . . H26C H -0.060643 0.200481 0.489347 0.036 Uiso 1 1 calc R U . . . C27 C -0.09537(18) 0.37069(13) 0.49415(15) 0.0289(4) Uani 1 1 d . . . . . H27A H -0.083168 0.427902 0.477287 0.043 Uiso 1 1 calc R U . . . H27B H -0.113064 0.383130 0.551746 0.043 Uiso 1 1 calc R U . . . H27C H -0.164967 0.322807 0.447719 0.043 Uiso 1 1 calc R U . . . C28 C 0.70554(15) 0.41869(11) 1.02192(10) 0.0136(3) Uani 1 1 d . . . . . C29 C 0.78330(17) 0.28150(11) 1.02191(12) 0.0201(4) Uani 1 1 d . . . . . H29A H 0.709098 0.254371 1.036538 0.024 Uiso 1 1 calc R U . . . H29B H 0.855409 0.269255 1.060385 0.024 Uiso 1 1 calc R U . . . C30 C 0.76808(18) 0.23290(13) 0.92334(13) 0.0261(4) Uani 1 1 d . . . . . H30 H 0.693547 0.244248 0.885372 0.031 Uiso 1 1 calc R U . . . C31 C 0.7438(2) 0.12854(14) 0.90889(17) 0.0446(6) Uani 1 1 d . . . . . H31A H 0.815490 0.115805 0.946035 0.067 Uiso 1 1 calc R U . . . H31B H 0.729967 0.095909 0.845392 0.067 Uiso 1 1 calc R U . . . H31C H 0.670516 0.106847 0.925974 0.067 Uiso 1 1 calc R U . . . C32 C 0.8782(2) 0.26930(16) 0.89461(15) 0.0423(6) Uani 1 1 d . . . . . H32A H 0.888252 0.335585 0.901318 0.063 Uiso 1 1 calc R U . . . H32B H 0.864527 0.234998 0.831572 0.063 Uiso 1 1 calc R U . . . H32C H 0.953003 0.260840 0.932381 0.063 Uiso 1 1 calc R U . . . C33 C 0.92856(15) 0.43930(12) 1.09140(11) 0.0188(3) Uani 1 1 d . . . . . H33A H 0.936286 0.502543 1.085670 0.023 Uiso 1 1 calc R U . . . H33B H 0.985387 0.411617 1.062881 0.023 Uiso 1 1 calc R U . . . C34 C 0.96754(16) 0.44662(13) 1.19132(12) 0.0228(4) Uani 1 1 d . . . . . H34 H 0.949976 0.382390 1.196529 0.027 Uiso 1 1 calc R U . . . C35 C 1.10673(18) 0.49077(16) 1.23037(15) 0.0361(5) Uani 1 1 d . . . . . H35A H 1.125594 0.553718 1.225408 0.054 Uiso 1 1 calc R U . . . H35B H 1.149902 0.453085 1.196976 0.054 Uiso 1 1 calc R U . . . H35C H 1.134016 0.493841 1.293788 0.054 Uiso 1 1 calc R U . . . C36 C 0.89900(18) 0.50216(16) 1.24374(13) 0.0327(5) Uani 1 1 d . . . . . H36A H 0.918413 0.566237 1.241729 0.049 Uiso 1 1 calc R U . . . H36B H 0.924440 0.502272 1.306370 0.049 Uiso 1 1 calc R U . . . H36C H 0.809802 0.473898 1.217025 0.049 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.01644(5) 0.01076(5) 0.00948(4) 0.00271(3) 0.00312(3) 0.00010(4) Ba2 0.01988(5) 0.01347(5) 0.01015(5) 0.00446(3) 0.00507(4) 0.00676(4) S1 0.01249(18) 0.01221(18) 0.01648(19) 0.00459(14) 0.00349(14) 0.00318(15) S2 0.01233(18) 0.01157(18) 0.01595(19) 0.00177(14) 0.00254(14) 0.00208(15) S3 0.01405(19) 0.01092(18) 0.01673(19) 0.00381(14) 0.00036(15) 0.00133(15) S4 0.01477(19) 0.01363(18) 0.01615(19) 0.00262(15) 0.00108(15) 0.00428(15) S5 0.01092(17) 0.01111(17) 0.01528(18) 0.00276(14) 0.00364(14) 0.00298(14) S6 0.01353(18) 0.00989(17) 0.0199(2) 0.00257(14) 0.00511(15) 0.00351(15) S7 0.01452(18) 0.01107(17) 0.01516(18) 0.00296(14) 0.00271(14) 0.00264(15) S8 0.01503(19) 0.01118(18) 0.0256(2) 0.00610(16) 0.00321(16) 0.00302(15) N1 0.0135(7) 0.0103(6) 0.0211(7) 0.0050(5) 0.0036(5) 0.0027(5) N2 0.0156(7) 0.0104(6) 0.0137(6) 0.0018(5) 0.0016(5) 0.0027(5) N3 0.0107(6) 0.0119(6) 0.0177(7) 0.0011(5) 0.0050(5) 0.0017(5) N4 0.0148(7) 0.0129(6) 0.0172(7) 0.0037(5) 0.0031(5) 0.0051(5) C1 0.0137(7) 0.0114(7) 0.0120(7) 0.0048(6) 0.0048(6) 0.0030(6) C2 0.0162(8) 0.0107(8) 0.0338(10) 0.0016(7) -0.0002(7) 0.0007(7) C3 0.0193(10) 0.0268(11) 0.0813(18) 0.0352(12) 0.0061(11) 0.0011(8) C4 0.0220(11) 0.0247(11) 0.099(2) 0.0174(12) 0.0105(12) -0.0027(9) C5 0.0423(15) 0.079(2) 0.0553(17) 0.0488(16) 0.0098(12) -0.0139(14) C6 0.0170(8) 0.0125(8) 0.0260(9) 0.0062(6) 0.0040(7) 0.0054(7) C7 0.0214(9) 0.0216(9) 0.0287(10) -0.0022(7) 0.0049(7) 0.0080(8) C8 0.0341(12) 0.0270(11) 0.0531(14) 0.0021(10) 0.0141(10) 0.0161(9) C9 0.0322(11) 0.0411(12) 0.0268(10) 0.0090(9) 0.0135(8) 0.0168(10) C10 0.0170(8) 0.0128(7) 0.0094(7) 0.0040(6) 0.0028(6) 0.0028(6) C11 0.0172(8) 0.0120(7) 0.0187(8) 0.0018(6) 0.0040(6) 0.0048(6) C12 0.0182(8) 0.0118(7) 0.0199(8) 0.0044(6) 0.0015(6) 0.0032(6) C13 0.0205(9) 0.0230(9) 0.0331(11) 0.0071(8) -0.0014(8) 0.0053(8) C14 0.0257(10) 0.0270(10) 0.0289(10) 0.0164(8) 0.0042(8) 0.0027(8) C15 0.0181(8) 0.0124(7) 0.0171(8) 0.0018(6) 0.0021(6) 0.0005(6) C16 0.0235(9) 0.0201(9) 0.0158(8) 0.0023(7) 0.0007(7) 0.0022(7) C17 0.0429(12) 0.0300(10) 0.0169(9) 0.0014(8) 0.0083(8) 0.0116(9) C18 0.0302(11) 0.0448(13) 0.0223(10) 0.0024(9) -0.0049(8) -0.0050(10) C19 0.0117(7) 0.0120(7) 0.0120(7) 0.0033(6) 0.0031(6) 0.0026(6) C20 0.0148(8) 0.0105(7) 0.0217(8) 0.0020(6) 0.0063(6) 0.0008(6) C21 0.0136(8) 0.0152(8) 0.0189(8) -0.0020(6) 0.0043(6) 0.0016(6) C22 0.0255(10) 0.0172(9) 0.0311(10) -0.0044(7) 0.0086(8) 0.0010(8) C23 0.0246(10) 0.0333(11) 0.0198(9) 0.0007(8) 0.0024(7) 0.0094(8) C24 0.0105(7) 0.0172(8) 0.0223(9) 0.0020(6) 0.0034(6) 0.0028(6) C25 0.0140(8) 0.0163(8) 0.0264(9) 0.0013(7) 0.0087(7) 0.0020(7) C26 0.0198(9) 0.0249(9) 0.0278(10) 0.0064(7) 0.0103(7) 0.0048(8) C27 0.0220(10) 0.0228(10) 0.0458(12) 0.0071(8) 0.0184(9) 0.0093(8) C28 0.0155(8) 0.0130(7) 0.0128(7) 0.0041(6) 0.0050(6) 0.0041(6) C29 0.0217(9) 0.0135(8) 0.0247(9) 0.0056(7) 0.0043(7) 0.0080(7) C30 0.0271(10) 0.0200(9) 0.0279(10) 0.0000(7) 0.0065(8) 0.0109(8) C31 0.0469(14) 0.0221(11) 0.0558(15) -0.0045(10) 0.0139(12) 0.0126(10) C32 0.0448(14) 0.0413(13) 0.0359(12) -0.0028(10) 0.0199(11) 0.0098(11) C33 0.0127(8) 0.0194(8) 0.0241(9) 0.0071(7) 0.0042(6) 0.0051(7) C34 0.0167(8) 0.0219(9) 0.0241(9) 0.0068(7) -0.0010(7) 0.0020(7) C35 0.0174(9) 0.0466(13) 0.0340(12) 0.0046(10) -0.0016(8) 0.0078(9) C36 0.0199(9) 0.0493(13) 0.0210(10) 0.0050(9) 0.0028(7) 0.0025(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S6 Ba1 S6 100.411(11) . 2_666 ? S6 Ba1 S3 80.582(12) . . ? S6 Ba1 S3 139.976(11) 2_666 . ? S6 Ba1 S1 79.201(12) . . ? S6 Ba1 S1 144.091(11) 2_666 . ? S3 Ba1 S1 75.796(12) . . ? S6 Ba1 S2 131.061(11) . . ? S6 Ba1 S2 106.205(12) 2_666 . ? S3 Ba1 S2 102.339(12) . . ? S1 Ba1 S2 55.365(11) . . ? S6 Ba1 S5 78.042(12) . 2_666 ? S6 Ba1 S5 55.468(10) 2_666 2_666 ? S3 Ba1 S5 86.377(12) . 2_666 ? S1 Ba1 S5 153.046(10) . 2_666 ? S2 Ba1 S5 150.348(11) . 2_666 ? S6 Ba1 S4 132.983(11) . . ? S6 Ba1 S4 104.603(12) 2_666 . ? S3 Ba1 S4 54.890(11) . . ? S1 Ba1 S4 101.056(12) . . ? S2 Ba1 S4 78.172(12) . . ? S5 Ba1 S4 84.293(12) 2_666 . ? S6 Ba1 S5 54.542(10) . . ? S6 Ba1 S5 76.423(12) 2_666 . ? S3 Ba1 S5 129.612(11) . . ? S1 Ba1 S5 74.464(12) . . ? S2 Ba1 S5 92.936(12) . . ? S5 Ba1 S5 103.256(10) 2_666 . ? S4 Ba1 S5 171.012(10) . . ? S6 Ba1 Ba2 114.440(10) . . ? S6 Ba1 Ba2 145.147(8) 2_666 . ? S3 Ba1 Ba2 51.815(8) . . ? S1 Ba1 Ba2 50.448(8) . . ? S2 Ba1 Ba2 50.541(8) . . ? S5 Ba1 Ba2 129.776(8) 2_666 . ? S4 Ba1 Ba2 50.669(9) . . ? S5 Ba1 Ba2 124.018(9) . . ? S6 Ba1 Ba1 50.303(9) . 2_666 ? S6 Ba1 Ba1 50.108(8) 2_666 2_666 ? S3 Ba1 Ba1 118.127(9) . 2_666 ? S1 Ba1 Ba1 119.174(9) . 2_666 ? S2 Ba1 Ba1 136.947(9) . 2_666 ? S5 Ba1 Ba1 52.765(8) 2_666 2_666 ? S4 Ba1 Ba1 136.811(9) . 2_666 ? S5 Ba1 Ba1 50.490(8) . 2_666 ? Ba2 Ba1 Ba1 164.738(5) . 2_666 ? S8 Ba2 S1 141.841(11) . . ? S8 Ba2 S2 89.172(12) . . ? S1 Ba2 S2 55.477(11) . . ? S8 Ba2 S7 77.837(12) . 2_667 ? S1 Ba2 S7 139.345(11) . 2_667 ? S2 Ba2 S7 163.832(11) . 2_667 ? S8 Ba2 S4 81.929(12) . . ? S1 Ba2 S4 102.337(12) . . ? S2 Ba2 S4 79.060(12) . . ? S7 Ba2 S4 89.504(12) 2_667 . ? S8 Ba2 S8 101.838(12) . 2_667 ? S1 Ba2 S8 97.495(13) . 2_667 ? S2 Ba2 S8 138.338(11) . 2_667 ? S7 Ba2 S8 55.302(12) 2_667 2_667 ? S4 Ba2 S8 141.860(11) . 2_667 ? S8 Ba2 S7 55.229(11) . . ? S1 Ba2 S7 98.736(12) . . ? S2 Ba2 S7 77.161(12) . . ? S7 Ba2 S7 102.508(11) 2_667 . ? S4 Ba2 S7 130.596(11) . . ? S8 Ba2 S7 76.827(11) 2_667 . ? S8 Ba2 S3 131.701(11) . . ? S1 Ba2 S3 74.826(12) . . ? S2 Ba2 S3 100.859(12) . . ? S7 Ba2 S3 81.290(12) 2_667 . ? S4 Ba2 S3 54.709(11) . . ? S8 Ba2 S3 101.028(12) 2_667 . ? S7 Ba2 S3 173.002(11) . . ? S8 Ba2 C28 100.60(3) . 2_667 ? S1 Ba2 C28 112.20(3) . 2_667 ? S2 Ba2 C28 166.08(3) . 2_667 ? S7 Ba2 C28 30.00(3) 2_667 2_667 ? S4 Ba2 C28 111.91(3) . 2_667 ? S8 Ba2 C28 29.95(3) 2_667 2_667 ? S7 Ba2 C28 100.20(3) . 2_667 ? S3 Ba2 C28 80.09(3) . 2_667 ? S8 Ba2 Ba2 51.271(10) . 2_667 ? S1 Ba2 Ba2 136.426(9) . 2_667 ? S2 Ba2 Ba2 125.738(9) . 2_667 ? S7 Ba2 Ba2 51.683(8) 2_667 2_667 ? S4 Ba2 Ba2 121.070(9) . 2_667 ? S8 Ba2 Ba2 50.566(8) 2_667 2_667 ? S7 Ba2 Ba2 50.825(8) . 2_667 ? S3 Ba2 Ba2 132.643(9) . 2_667 ? C28 Ba2 Ba2 56.95(3) 2_667 2_667 ? S8 Ba2 Ba1 119.914(10) . . ? S1 Ba2 Ba1 50.553(9) . . ? S2 Ba2 Ba1 50.695(8) . . ? S7 Ba2 Ba1 128.784(9) 2_667 . ? S4 Ba2 Ba1 51.846(8) . . ? S8 Ba2 Ba1 138.211(9) 2_667 . ? S7 Ba2 Ba1 127.608(8) . . ? S3 Ba2 Ba1 50.181(8) . . ? C28 Ba2 Ba1 128.89(3) 2_667 . ? Ba2 Ba2 Ba1 171.057(5) 2_667 . ? C1 S1 Ba2 86.70(5) . . ? C1 S1 Ba1 83.24(5) . . ? Ba2 S1 Ba1 78.998(11) . . ? C1 S2 Ba2 86.55(5) . . ? C1 S2 Ba1 83.01(5) . . ? Ba2 S2 Ba1 78.764(11) . . ? C10 S3 Ba1 87.68(6) . . ? C10 S3 Ba2 83.39(5) . . ? Ba1 S3 Ba2 78.004(10) . . ? C10 S4 Ba2 84.89(6) . . ? C10 S4 Ba1 85.09(5) . . ? Ba2 S4 Ba1 77.485(11) . . ? C19 S5 Ba1 83.17(5) . 2_666 ? C19 S5 Ba1 83.97(5) . . ? Ba1 S5 Ba1 76.745(10) 2_666 . ? C19 S6 Ba1 88.84(5) . . ? C19 S6 Ba1 84.42(5) . 2_666 ? Ba1 S6 Ba1 79.589(11) . 2_666 ? C28 S7 Ba2 81.99(5) . 2_667 ? C28 S7 Ba2 87.08(5) . . ? Ba2 S7 Ba2 77.493(11) 2_667 . ? C28 S8 Ba2 89.00(5) . . ? C28 S8 Ba2 81.62(6) . 2_667 ? Ba2 S8 Ba2 78.163(11) . 2_667 ? C1 N1 C2 121.83(14) . . ? C1 N1 C6 122.84(14) . . ? C2 N1 C6 115.31(13) . . ? C10 N2 C11 121.29(14) . . ? C10 N2 C15 121.05(14) . . ? C11 N2 C15 117.63(13) . . ? C19 N3 C20 121.79(13) . . ? C19 N3 C24 121.51(13) . . ? C20 N3 C24 116.68(13) . . ? C28 N4 C29 121.29(14) . . ? C28 N4 C33 123.38(14) . . ? C29 N4 C33 115.31(13) . . ? N1 C1 S2 120.17(12) . . ? N1 C1 S1 120.81(12) . . ? S2 C1 S1 119.02(9) . . ? N1 C2 C3 114.05(16) . . ? C5 C3 C2 112.83(17) . . ? C5 C3 C4 110.5(2) . . ? C2 C3 C4 108.5(2) . . ? N1 C6 C7 114.73(14) . . ? C9 C7 C6 113.18(15) . . ? C9 C7 C8 110.73(17) . . ? C6 C7 C8 107.98(16) . . ? N2 C10 S4 120.85(12) . . ? N2 C10 S3 119.53(12) . . ? S4 C10 S3 119.62(9) . . ? N2 C11 C12 114.37(14) . . ? C13 C12 C14 111.42(15) . . ? C13 C12 C11 107.88(15) . . ? C14 C12 C11 112.39(14) . . ? N2 C15 C16 113.81(14) . . ? C17 C16 C18 111.29(16) . . ? C17 C16 C15 112.95(15) . . ? C18 C16 C15 108.15(16) . . ? N3 C19 S5 121.04(12) . . ? N3 C19 S6 119.43(12) . . ? S5 C19 S6 119.53(9) . . ? N3 C20 C21 114.09(13) . . ? C22 C21 C23 110.81(15) . . ? C22 C21 C20 108.18(14) . . ? C23 C21 C20 113.18(14) . . ? N3 C24 C25 114.55(14) . . ? C26 C25 C27 110.86(15) . . ? C26 C25 C24 112.95(14) . . ? C27 C25 C24 107.85(15) . . ? N4 C28 S8 120.66(12) . . ? N4 C28 S7 120.14(12) . . ? S8 C28 S7 119.19(9) . . ? N4 C28 Ba2 136.35(10) . 2_667 ? S8 C28 Ba2 68.42(5) . 2_667 ? S7 C28 Ba2 68.01(5) . 2_667 ? N4 C29 C30 113.47(14) . . ? C32 C30 C31 111.50(18) . . ? C32 C30 C29 112.83(16) . . ? C31 C30 C29 108.28(17) . . ? N4 C33 C34 112.69(14) . . ? C36 C34 C35 110.42(16) . . ? C36 C34 C33 112.77(15) . . ? C35 C34 C33 108.25(16) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 S6 3.1733(5) . ? Ba1 S6 3.1822(5) 2_666 ? Ba1 S3 3.1893(5) . ? Ba1 S1 3.1952(4) . ? Ba1 S2 3.2042(4) . ? Ba1 S5 3.2243(5) 2_666 ? Ba1 S4 3.2716(5) . ? Ba1 S5 3.3272(5) . ? Ba1 Ba2 4.0616(3) . ? Ba1 Ba1 4.0678(4) 2_666 ? Ba2 S8 3.1877(5) . ? Ba2 S1 3.1904(5) . ? Ba2 S2 3.1972(4) . ? Ba2 S7 3.2076(5) 2_667 ? Ba2 S4 3.2181(5) . ? Ba2 S8 3.2197(5) 2_667 ? Ba2 S7 3.2463(4) . ? Ba2 S3 3.2638(4) . ? Ba2 C28 3.4254(16) 2_667 ? Ba2 Ba2 4.0395(3) 2_667 ? S1 C1 1.7270(16) . ? S2 C1 1.7232(16) . ? S3 C10 1.7249(17) . ? S4 C10 1.7211(17) . ? S5 C19 1.7229(16) . ? S6 C19 1.7281(16) . ? S7 C28 1.7297(17) . ? S8 C28 1.7287(16) . ? N1 C1 1.342(2) . ? N1 C2 1.468(2) . ? N1 C6 1.468(2) . ? N2 C10 1.343(2) . ? N2 C11 1.470(2) . ? N2 C15 1.471(2) . ? N3 C19 1.337(2) . ? N3 C20 1.471(2) . ? N3 C24 1.474(2) . ? N4 C28 1.335(2) . ? N4 C29 1.469(2) . ? N4 C33 1.472(2) . ? C2 C3 1.524(3) . ? C3 C5 1.519(4) . ? C3 C4 1.529(3) . ? C6 C7 1.528(3) . ? C7 C9 1.518(3) . ? C7 C8 1.531(3) . ? C11 C12 1.526(2) . ? C12 C13 1.520(2) . ? C12 C14 1.524(2) . ? C15 C16 1.530(2) . ? C16 C17 1.523(3) . ? C16 C18 1.526(3) . ? C20 C21 1.529(2) . ? C21 C22 1.525(2) . ? C21 C23 1.525(2) . ? C24 C25 1.530(2) . ? C25 C26 1.523(2) . ? C25 C27 1.524(2) . ? C29 C30 1.530(3) . ? C30 C32 1.517(3) . ? C30 C31 1.525(3) . ? C33 C34 1.532(2) . ? C34 C36 1.515(3) . ? C34 C35 1.527(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 N1 C1 S2 -179.00(13) . . . . ? C6 N1 C1 S2 2.6(2) . . . . ? C2 N1 C1 S1 0.1(2) . . . . ? C6 N1 C1 S1 -178.29(12) . . . . ? Ba2 S2 C1 N1 -145.84(13) . . . . ? Ba1 S2 C1 N1 135.07(13) . . . . ? Ba2 S2 C1 S1 35.00(8) . . . . ? Ba1 S2 C1 S1 -44.09(8) . . . . ? Ba2 S1 C1 N1 145.76(13) . . . . ? Ba1 S1 C1 N1 -134.93(13) . . . . ? Ba2 S1 C1 S2 -35.08(8) . . . . ? Ba1 S1 C1 S2 44.22(8) . . . . ? C1 N1 C2 C3 -102.08(19) . . . . ? C6 N1 C2 C3 76.5(2) . . . . ? N1 C2 C3 C5 57.1(2) . . . . ? N1 C2 C3 C4 179.96(17) . . . . ? C1 N1 C6 C7 -103.37(18) . . . . ? C2 N1 C6 C7 78.10(19) . . . . ? N1 C6 C7 C9 63.1(2) . . . . ? N1 C6 C7 C8 -173.90(15) . . . . ? C11 N2 C10 S4 179.11(12) . . . . ? C15 N2 C10 S4 -2.8(2) . . . . ? C11 N2 C10 S3 -1.4(2) . . . . ? C15 N2 C10 S3 176.60(12) . . . . ? Ba2 S4 C10 N2 137.06(13) . . . . ? Ba1 S4 C10 N2 -145.11(13) . . . . ? Ba2 S4 C10 S3 -42.39(9) . . . . ? Ba1 S4 C10 S3 35.45(9) . . . . ? Ba1 S3 C10 N2 144.16(12) . . . . ? Ba2 S3 C10 N2 -137.65(13) . . . . ? Ba1 S3 C10 S4 -36.39(9) . . . . ? Ba2 S3 C10 S4 41.80(8) . . . . ? C10 N2 C11 C12 -78.99(19) . . . . ? C15 N2 C11 C12 102.90(16) . . . . ? N2 C11 C12 C13 174.75(14) . . . . ? N2 C11 C12 C14 -62.02(19) . . . . ? C10 N2 C15 C16 -84.70(19) . . . . ? C11 N2 C15 C16 93.41(17) . . . . ? N2 C15 C16 C17 -64.3(2) . . . . ? N2 C15 C16 C18 172.12(16) . . . . ? C20 N3 C19 S5 -2.6(2) . . . . ? C24 N3 C19 S5 178.94(12) . . . . ? C20 N3 C19 S6 176.99(11) . . . . ? C24 N3 C19 S6 -1.5(2) . . . . ? Ba1 S5 C19 N3 137.86(13) 2_666 . . . ? Ba1 S5 C19 N3 -144.82(13) . . . . ? Ba1 S5 C19 S6 -41.72(8) 2_666 . . . ? Ba1 S5 C19 S6 35.60(8) . . . . ? Ba1 S6 C19 N3 143.04(12) . . . . ? Ba1 S6 C19 N3 -137.31(12) 2_666 . . . ? Ba1 S6 C19 S5 -37.38(9) . . . . ? Ba1 S6 C19 S5 42.27(8) 2_666 . . . ? C19 N3 C20 C21 -81.69(18) . . . . ? C24 N3 C20 C21 96.86(17) . . . . ? N3 C20 C21 C22 -178.69(14) . . . . ? N3 C20 C21 C23 -55.51(19) . . . . ? C19 N3 C24 C25 -82.41(19) . . . . ? C20 N3 C24 C25 99.04(17) . . . . ? N3 C24 C25 C26 -60.95(19) . . . . ? N3 C24 C25 C27 176.19(14) . . . . ? C29 N4 C28 S8 -175.06(12) . . . . ? C33 N4 C28 S8 6.7(2) . . . . ? C29 N4 C28 S7 5.9(2) . . . . ? C33 N4 C28 S7 -172.37(12) . . . . ? C29 N4 C28 Ba2 94.81(18) . . . 2_667 ? C33 N4 C28 Ba2 -83.4(2) . . . 2_667 ? Ba2 S8 C28 N4 149.74(13) . . . . ? Ba2 S8 C28 N4 -132.08(13) 2_667 . . . ? Ba2 S8 C28 S7 -31.19(9) . . . . ? Ba2 S8 C28 S7 46.99(8) 2_667 . . . ? Ba2 S8 C28 Ba2 -78.182(13) . . . 2_667 ? Ba2 S7 C28 N4 131.90(13) 2_667 . . . ? Ba2 S7 C28 N4 -150.32(13) . . . . ? Ba2 S7 C28 S8 -47.17(8) 2_667 . . . ? Ba2 S7 C28 S8 30.61(9) . . . . ? Ba2 S7 C28 Ba2 77.773(12) . . . 2_667 ? C28 N4 C29 C30 78.3(2) . . . . ? C33 N4 C29 C30 -103.33(17) . . . . ? N4 C29 C30 C32 59.1(2) . . . . ? N4 C29 C30 C31 -177.01(16) . . . . ? C28 N4 C33 C34 101.73(18) . . . . ? C29 N4 C33 C34 -76.62(18) . . . . ? N4 C33 C34 C36 -67.97(19) . . . . ? N4 C33 C34 C35 169.57(15) . . . . ?