#------------------------------------------------------------------------------ #$Date: 2022-10-28 09:12:02 +0100 (Fri, 28 Oct 2022) $ #$Revision: 278857 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/04/3000409.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_3000409 loop_ _publ_author_name 'Augustina Jozeli\=unait\.e' 'Aiman Rahmanudin' 'Emilie Baudat' 'Saulius Gra\ 2\s(I)' _journal_article_reference e202202698 _cod_data_source_file PTS_T6_IV-v0.4.0.cif _cod_data_source_block shelx _cod_depositor_comments 'Releasing structure 3000409 into public domain as published material.' _cod_database_code 3000409 _shelx_shelxl_version_number 2018/3 _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_max 0.874 _shelx_estimated_absorpt_t_min 0.874 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C2AA \\sim C01Q: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C0AA \\sim C01G: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C01T \\sim C4AA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C01U \\sim C01V: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C01S \\sim C3AA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C01O \\sim C1AA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Uanis(C1AA) \\sim Ueq, Uanis(C01O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others Sof(H01D)=Sof(H01E)=Sof(H01Q)=Sof(H01R)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)= Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C3AA)= Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=Sof(C01V)=Sof(H6)=Sof(HC)=1-FVAR(1) Sof(H012)=Sof(H01B)=Sof(H01C)=Sof(C01G)=Sof(H01L)=Sof(H01M)=Sof(H01O)= Sof(H01P)=Sof(C01O)=Sof(H01Z)=Sof(H)=Sof(C01Q)=Sof(H1)=Sof(HA)=Sof(C01S)= Sof(H3)=Sof(HB)=Sof(C01T)=Sof(H4)=Sof(C01U)=Sof(H5)=FVAR(1) 4.a Secondary CH2 refined with riding coordinates: C00Y(H00E,H00G), C01B(H01B,H01C), C01B(H01D,H01E), C01G(H01L,H01M), C01J(H01Q, H01R), C01N(H01X,H01Y), C01O(H01Z,H), C01Q(H1,HA), C01S(H3,HB), C0AA(H0AA, H0AB), C1AA(H1AA,H1AB), C3AA(H3AA,H3AB), C01V(H6,HC) 4.b Secondary CH2 refined with riding coordinates and stretchable bonds: C01J(H01O,H01P), C2AA(H2AA,H2AB) 4.c Aromatic/amide H refined with riding coordinates: C00B(H00B), C00F(H00F), C00K(H00K), C00O(H00O), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C016(H016), C019(H019), C01A(H01A), C01C(H01F), C01D(H01G), C01F(H01K), C01I(H01N), C01K(H01S), C01M(H01W), C01P(H01), C01R(H2), C01T(H4), C01U(H5), C4AA(H4AA) 4.d Idealised Me refined as rotating group: C00R(H00A,H00C,H00D), C01E(H01H,H01I,H01J), C01L(H01T,H01U,H01V) ; _shelx_res_file ; TITL shelx_a.res in C2/c shelx.res created by SHELXL-2018/3 at 19:34:46 on 10-Aug-2022 REM Old TITL shelx in C2/c #15 REM SHELXT solution in C2/c: R1 0.131, Rweak 0.005, Alpha 0.040 REM 0.226 for 236 systematic absences, Orientation as input REM Formula found by SHELXT: C55 N2 O3 S6 CELL 1.54187 16.1211 24.605 27.4779 90 106.823 90 ZERR 8 0.0011 0.0017 0.0019 0.004 0.004 0.004 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O S UNIT 440 384 16 24 48 SIMU 0.001 0.002 2 C2AA C01Q SIMU 0.001 0.002 2 C0AA C01G SIMU 0.001 0.002 2 C01T C4AA SIMU 0.001 0.002 2 C01U C01V SIMU 0.001 0.002 2 C01S C3AA SIMU 0.001 0.002 2 C01O C1AA ISOR 0.01 0.02 C1AA C01O L.S. 10 PLAN 13 SIZE 0.05 0.05 0.05 TEMP 289.15 CONF BOND list 4 ABIN MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.063600 3.436100 FVAR 0.20495 0.74760 S001 5 0.758312 0.677601 0.434031 11.00000 0.01619 0.01513 = 0.02506 -0.00150 0.00358 -0.00140 S002 5 0.931418 0.401472 0.399238 11.00000 0.02098 0.01621 = 0.03762 0.00060 0.01634 0.00006 S003 5 0.904868 0.526398 0.454277 11.00000 0.01460 0.01595 = 0.03567 -0.00020 0.00750 -0.00053 S004 5 0.973967 0.226268 0.406669 11.00000 0.03084 0.01753 = 0.02969 -0.00115 0.01688 0.00102 S005 5 0.998600 0.098155 0.386536 11.00000 0.02768 0.02413 = 0.02729 0.00283 0.00827 0.00565 S006 5 0.862896 0.840940 0.470243 11.00000 0.03210 0.02138 = 0.03656 -0.00522 0.01219 -0.00651 O007 4 0.885351 0.434721 0.544526 11.00000 0.01987 0.02773 = 0.03293 -0.01021 0.00932 -0.00493 O008 4 0.697819 0.307665 0.444070 11.00000 0.02100 0.02293 = 0.02622 -0.00318 0.01045 -0.00696 O009 4 0.172154 0.188917 0.247824 11.00000 0.02445 0.03222 = 0.02941 -0.00151 0.00407 -0.01289 N00A 3 0.454164 0.355651 0.352508 11.00000 0.02161 0.02433 = 0.02997 -0.00293 0.00851 -0.00622 C00B 1 0.709062 0.803115 0.433335 11.00000 0.02261 0.01192 = 0.01413 -0.00134 0.00480 0.00202 AFIX 43 H00B 2 0.662049 0.779955 0.421068 11.00000 -1.20000 AFIX 0 N00C 3 0.437004 0.338900 0.307908 11.00000 0.03429 0.03223 = 0.03258 -0.01040 0.01622 -0.01735 C00D 1 0.828733 0.731318 0.452638 11.00000 0.02123 0.01857 = 0.01660 -0.00240 0.00659 -0.00396 C00E 1 0.614497 0.448559 0.432302 11.00000 0.01803 0.01572 = 0.02748 0.00123 0.00583 0.00194 C00F 1 1.061688 0.124123 0.314141 11.00000 0.02214 0.01874 = 0.02551 -0.00202 0.01146 0.00077 AFIX 43 H00F 2 1.082998 0.143772 0.291439 11.00000 -1.20000 AFIX 0 C00G 1 0.749489 0.490802 0.422750 11.00000 0.01745 0.01767 = 0.02579 -0.00124 0.00820 -0.00139 C00H 1 0.815115 0.402108 0.539270 11.00000 0.01716 0.01907 = 0.02893 0.00009 0.00495 0.00125 C00I 1 1.031835 0.147739 0.352360 11.00000 0.01621 0.02227 = 0.02368 -0.00365 0.00264 0.00012 C00J 1 0.719068 0.336411 0.487922 11.00000 0.02060 0.01633 = 0.02443 0.00234 0.00655 0.00200 C00K 1 0.673319 0.334000 0.523721 11.00000 0.02292 0.02033 = 0.02929 0.00310 0.01145 -0.00112 AFIX 43 H00K 2 0.625358 0.311353 0.518543 11.00000 -1.20000 AFIX 0 C00L 1 0.790835 0.370667 0.495131 11.00000 0.01635 0.01844 = 0.02508 0.00265 0.00687 0.00345 C00M 1 0.795805 0.786169 0.450569 11.00000 0.02766 0.01709 = 0.01720 -0.00232 0.00765 -0.00349 C00N 1 0.822598 0.573519 0.441515 11.00000 0.01716 0.01703 = 0.02373 -0.00091 0.00684 0.00182 C00O 1 0.874608 0.323453 0.441484 11.00000 0.01619 0.01632 = 0.02446 -0.00042 0.00520 -0.00105 AFIX 43 H00O 2 0.863349 0.288795 0.451507 11.00000 -1.20000 AFIX 0 C00P 1 0.924607 0.332708 0.409896 11.00000 0.01552 0.01714 = 0.02603 -0.00236 0.00536 -0.00093 C00Q 1 0.672568 0.455157 0.403558 11.00000 0.01668 0.01309 = 0.03001 0.00105 0.00597 0.00079 C00R 1 0.625184 0.477949 0.481599 11.00000 0.01988 0.02342 = 0.02829 -0.00132 0.00669 -0.00147 AFIX 137 H00A 2 0.685484 0.479134 0.500365 11.00000 -1.50000 H00C 2 0.593539 0.459189 0.501177 11.00000 -1.50000 H00D 2 0.603365 0.514321 0.474787 11.00000 -1.50000 AFIX 0 C00S 1 0.841155 0.630756 0.448126 11.00000 0.01696 0.01902 = 0.02079 -0.00147 0.00617 0.00002 C00T 1 0.919329 0.656403 0.465828 11.00000 0.01676 0.02207 = 0.02639 -0.00211 0.00530 -0.00104 AFIX 43 H00T 2 0.972064 0.638114 0.475288 11.00000 -1.20000 AFIX 0 C00U 1 0.965757 0.292766 0.385724 11.00000 0.01625 0.01775 = 0.02461 -0.00121 0.00460 -0.00010 C00V 1 0.833349 0.472787 0.437063 11.00000 0.01832 0.01645 = 0.02989 -0.00011 0.01011 -0.00246 C00W 1 0.699713 0.365449 0.566867 11.00000 0.02785 0.02733 = 0.02641 0.00335 0.01350 0.00202 AFIX 43 H00W 2 0.669195 0.363623 0.590825 11.00000 -1.20000 AFIX 0 C00X 1 1.017800 0.205037 0.359656 11.00000 0.01479 0.02180 = 0.02160 -0.00418 0.00418 0.00028 C00Y 1 0.626340 0.271084 0.435050 11.00000 0.01917 0.02086 = 0.02829 0.00262 0.00824 -0.00454 AFIX 23 H00E 2 0.573392 0.290900 0.432926 11.00000 -1.20000 H00G 2 0.635811 0.244948 0.462545 11.00000 -1.20000 AFIX 0 C00Z 1 0.543470 0.414799 0.413976 11.00000 0.01720 0.02098 = 0.02853 0.00182 0.00808 -0.00140 AFIX 43 H00Z 2 0.505986 0.408635 0.433534 11.00000 -1.20000 AFIX 0 C010 1 0.912015 0.713202 0.468298 11.00000 0.01913 0.02259 = 0.02561 -0.00561 0.00569 -0.00675 AFIX 43 H010 2 0.959521 0.736186 0.479552 11.00000 -1.20000 AFIX 0 C011 1 0.583110 0.398754 0.337477 11.00000 0.02499 0.01896 = 0.03017 -0.00444 0.01094 -0.00219 AFIX 43 H011 2 0.571037 0.383126 0.305366 11.00000 -1.20000 AFIX 0 C012 1 0.770258 0.399584 0.575450 11.00000 0.02684 0.02558 = 0.02426 -0.00150 0.00838 0.00245 PART 1 AFIX 43 H012 2 0.787493 0.420502 0.604852 21.00000 -1.20000 AFIX 0 PART 0 C013 1 0.841222 0.371363 0.457744 11.00000 0.01406 0.01793 = 0.02502 -0.00045 0.00468 -0.00014 C014 1 0.527750 0.390226 0.367027 11.00000 0.01965 0.01779 = 0.03162 -0.00084 0.00847 -0.00355 C015 1 0.656245 0.430471 0.355713 11.00000 0.02019 0.01572 = 0.03311 -0.00126 0.01090 -0.00071 C016 1 0.744295 0.548178 0.425963 11.00000 0.01664 0.01719 = 0.02736 -0.00264 0.00693 0.00043 AFIX 43 H016 2 0.691936 0.566859 0.418124 11.00000 -1.20000 AFIX 0 C017 1 0.235846 0.227389 0.260450 11.00000 0.02351 0.02725 = 0.02577 0.00074 0.00404 -0.00878 C018 1 0.864162 0.417213 0.436345 11.00000 0.01539 0.01908 = 0.03040 -0.00124 0.00979 0.00004 C019 1 1.055526 0.067275 0.314285 11.00000 0.03099 0.02876 = 0.03232 -0.00998 0.00735 0.00351 AFIX 43 H019 2 1.073335 0.045224 0.291705 11.00000 -1.20000 AFIX 0 C01A 1 0.998104 0.297716 0.345251 11.00000 0.02469 0.02183 = 0.02799 0.00278 0.00929 0.00202 AFIX 43 H01A 2 1.000392 0.330576 0.328964 11.00000 -1.20000 AFIX 0 C01B 1 0.619331 0.242586 0.385908 11.00000 0.02147 0.02646 = 0.02641 0.00075 0.00752 -0.00296 PART 1 AFIX 23 H01B 2 0.674686 0.225997 0.387616 21.00000 -1.20000 H01C 2 0.606700 0.269134 0.358650 21.00000 -1.20000 AFIX 23 PART 2 H01D 2 0.670705 0.220795 0.388882 -21.00000 -1.20000 H01E 2 0.614200 0.268946 0.358946 -21.00000 -1.20000 AFIX 0 PART 0 C01C 1 0.256086 0.246951 0.309539 11.00000 0.02351 0.04306 = 0.02314 0.00296 0.00658 -0.01258 AFIX 43 H01F 2 0.225627 0.234565 0.331384 11.00000 -1.20000 AFIX 0 C01D 1 1.021606 0.047480 0.349942 11.00000 0.02496 0.01980 = 0.03614 -0.00048 0.00096 0.00269 AFIX 43 H01G 2 1.011868 0.010763 0.354172 11.00000 -1.20000 AFIX 0 C01E 1 0.714482 0.437976 0.322366 11.00000 0.02862 0.03157 = 0.03559 -0.00755 0.01623 -0.00972 AFIX 137 H01H 2 0.743835 0.472260 0.329877 11.00000 -1.50000 H01I 2 0.680479 0.437314 0.287342 11.00000 -1.50000 H01J 2 0.756379 0.409152 0.328552 11.00000 -1.50000 AFIX 0 C01F 1 1.027726 0.248280 0.330469 11.00000 0.02299 0.02810 = 0.02506 -0.00159 0.00982 0.00218 AFIX 43 H01K 2 1.051635 0.245312 0.303574 11.00000 -1.20000 AFIX 0 PART 1 C01G 1 0.550071 0.199376 0.373599 21.00000 0.01499 0.02406 = 0.02974 0.00243 0.00338 0.00073 AFIX 23 H01L 2 0.493794 0.216325 0.368161 21.00000 -1.20000 H01M 2 0.559147 0.174759 0.402238 21.00000 -1.20000 AFIX 0 PART 0 C01H 1 0.366129 0.302686 0.293776 11.00000 0.03022 0.02755 = 0.02836 -0.00326 0.01146 -0.01173 C01I 1 0.320712 0.284470 0.326275 11.00000 0.02494 0.04011 = 0.02058 -0.00320 0.00496 -0.01056 AFIX 43 H01N 2 0.334044 0.297667 0.359358 11.00000 -1.20000 AFIX 0 C01J 1 0.263202 0.114179 0.234373 11.00000 0.03491 0.03407 = 0.03411 -0.00399 0.00985 -0.01226 PART 1 AFIX 24 H01O 2 0.311754 0.137144 0.237035 21.00000 -1.20000 H01P 2 0.264759 0.085854 0.211113 21.00000 -1.20000 AFIX 23 PART 2 H01Q 2 0.268753 0.089811 0.207742 -21.00000 -1.20000 H01R 2 0.311696 0.139218 0.241275 -21.00000 -1.20000 AFIX 0 PART 0 C01K 1 0.702859 0.860491 0.437186 11.00000 0.03936 0.02494 = 0.02887 0.00096 0.00725 0.00884 AFIX 43 H01S 2 0.650362 0.879040 0.427595 11.00000 -1.20000 AFIX 0 C01L 1 0.898643 0.476408 0.581933 11.00000 0.02540 0.03222 = 0.04408 -0.01695 0.01229 -0.00637 AFIX 137 H01T 2 0.940675 0.501841 0.577039 11.00000 -1.50000 H01U 2 0.919300 0.460582 0.615193 11.00000 -1.50000 H01V 2 0.844915 0.494909 0.578791 11.00000 -1.50000 AFIX 0 C01M 1 0.779316 0.885485 0.455852 11.00000 0.05257 0.01666 = 0.03556 -0.00181 0.01473 -0.00104 AFIX 43 H01W 2 0.785711 0.922873 0.460366 11.00000 -1.20000 AFIX 0 C01N 1 0.181779 0.146433 0.213879 11.00000 0.03217 0.03525 = 0.02328 -0.00256 -0.00057 -0.01607 AFIX 23 H01X 2 0.181880 0.162450 0.181640 11.00000 -1.20000 H01Y 2 0.132384 0.122162 0.207586 11.00000 -1.20000 AFIX 0 PART 1 C01O 1 0.270643 0.088994 0.287218 21.00000 0.02705 0.03304 = 0.02362 -0.00410 0.00398 -0.01196 AFIX 23 H01Z 2 0.257515 0.116768 0.308932 21.00000 -1.20000 H 2 0.227628 0.060479 0.283179 21.00000 -1.20000 AFIX 0 PART 0 C01P 1 0.279303 0.246232 0.227477 11.00000 0.05725 0.04414 = 0.02585 -0.01055 0.01790 -0.02798 AFIX 43 H01 2 0.264661 0.233808 0.194102 11.00000 -1.20000 AFIX 0 PART 1 C01Q 1 0.550888 0.166793 0.325749 21.00000 0.02814 0.03935 = 0.02861 -0.00733 0.00889 -0.00971 AFIX 23 H1 2 0.539618 0.191701 0.297215 21.00000 -1.20000 HA 2 0.608627 0.152118 0.330852 21.00000 -1.20000 AFIX 0 PART 0 C01R 1 0.344786 0.283740 0.244527 11.00000 0.06240 0.04593 = 0.03297 -0.01325 0.02848 -0.03415 AFIX 43 H2 2 0.374854 0.296380 0.222572 11.00000 -1.20000 AFIX 0 PART 1 C01S 1 0.359828 0.065314 0.313394 21.00000 0.03528 0.03006 = 0.03645 0.00269 0.00367 -0.00738 AFIX 23 H3 2 0.357052 0.043457 0.342260 21.00000 -1.20000 HB 2 0.378056 0.042064 0.289882 21.00000 -1.20000 AFIX 0 C01T 1 0.487675 0.121298 0.311906 21.00000 0.03175 0.03936 = 0.03311 -0.01088 0.00774 -0.00510 AFIX 43 H4 2 0.494141 0.097862 0.286700 21.00000 -1.20000 AFIX 0 C01U 1 0.424042 0.110354 0.331002 21.00000 0.02913 0.02610 = 0.02761 -0.00062 -0.00044 -0.00506 AFIX 43 H5 2 0.418247 0.132156 0.357473 21.00000 -1.20000 AFIX 0 PART 2 C0AA 1 0.538096 0.205827 0.373515 -21.00000 0.01494 0.02386 = 0.02955 0.00228 0.00322 0.00068 AFIX 23 H0AA 2 0.542563 0.181447 0.401901 -21.00000 -1.20000 H0AB 2 0.487294 0.228407 0.369729 -21.00000 -1.20000 AFIX 0 C1AA 1 0.271531 0.083417 0.277930 -21.00000 0.02698 0.03321 = 0.02376 -0.00463 0.00419 -0.01165 AFIX 23 H1AA 2 0.226962 0.055616 0.270372 -21.00000 -1.20000 H1AB 2 0.261223 0.106795 0.304009 -21.00000 -1.20000 AFIX 0 C2AA 1 0.526383 0.173943 0.327802 -21.00000 0.02796 0.03942 = 0.02873 -0.00712 0.00887 -0.00909 AFIX 24 H2AA 2 0.582631 0.145179 0.333171 -21.00000 -1.20000 H2AB 2 0.525839 0.201809 0.295214 -21.00000 -1.20000 AFIX 0 C3AA 1 0.356306 0.056981 0.298392 -21.00000 0.03528 0.02984 = 0.03628 0.00319 0.00398 -0.00781 AFIX 23 H3AA 2 0.360527 0.028567 0.274754 -21.00000 -1.20000 H3AB 2 0.356314 0.039250 0.329923 -21.00000 -1.20000 AFIX 0 C4AA 1 0.443574 0.141999 0.314895 -21.00000 0.03104 0.03902 = 0.03239 -0.01060 0.00785 -0.00504 AFIX 43 H4AA 2 0.392730 0.161610 0.310937 -21.00000 -1.20000 AFIX 0 C01V 1 0.435776 0.089950 0.308722 -21.00000 0.02909 0.02677 = 0.02751 -0.00043 -0.00042 -0.00531 AFIX 23 H6 2 0.475090 0.074382 0.339155 -21.00000 -1.20000 HC 2 0.460399 0.081683 0.281278 -21.00000 -1.20000 AFIX 0 HKLF 4 REM shelx_a.res in C2/c REM wR2 = 0.1040, GooF = S = 1.086, Restrained GooF = 1.084 for all data REM R1 = 0.0349 for 8306 Fo > 4sig(Fo) and 0.0385 for all 9514 data REM 655 parameters refined using 48 restraints END WGHT 0.0636 3.4239 REM Highest difference peak 0.446, deepest hole -0.472, 1-sigma level 0.059 Q1 1 0.7427 0.7996 0.4335 11.00000 0.05 0.45 Q2 1 0.7060 0.8223 0.4328 11.00000 0.05 0.40 Q3 1 0.6997 0.7998 0.4220 11.00000 0.05 0.37 Q4 1 1.0414 0.1323 0.3258 11.00000 0.05 0.37 Q5 1 1.0162 0.1317 0.3709 11.00000 0.05 0.32 Q6 1 1.0213 0.1775 0.3555 11.00000 0.05 0.31 Q7 1 1.0473 0.1316 0.3023 11.00000 0.05 0.30 Q8 1 1.0707 0.1132 0.3217 11.00000 0.05 0.30 Q9 1 1.0129 0.2168 0.3852 11.00000 0.05 0.30 Q10 1 0.7958 0.4820 0.4252 11.00000 0.05 0.29 Q11 1 0.9235 0.3653 0.3980 11.00000 0.05 0.29 Q12 1 0.8692 0.4968 0.4351 11.00000 0.05 0.28 Q13 1 0.9137 0.3284 0.4331 11.00000 0.05 0.28 ; _shelx_res_checksum 69681 _shelx_hkl_file ; 0 0 3 -7.74 6.33 0 0 4 694.48 27.78 0 0 5 1.41 4.66 0 0 6 3891.00 138.20 0 0 7 3.37 5.13 0 0 9 0.39 4.10 0 0 10 3211.96 114.56 0 0 11 -0.60 3.52 0 0 12 111.67 9.07 0 0 -12 113.94 8.57 0 0 13 -0.65 3.21 0 0 -13 -0.08 2.59 0 0 -13 0.30 1.17 0 0 14 740.38 42.43 0 0 -14 755.62 43.09 0 0 -14 707.56 40.37 0 0 -14 597.75 34.15 0 0 15 -0.46 3.49 0 0 -15 -0.55 3.28 0 0 -15 1.20 4.10 0 0 -15 1.15 2.27 0 0 16 290.28 18.85 0 0 -16 309.35 19.78 0 0 -16 316.05 20.57 0 0 -16 299.63 19.00 0 0 17 -0.24 3.59 0 0 -17 -0.48 3.82 0 0 -17 0.50 5.43 0 0 -17 -0.32 2.57 0 0 18 58.45 6.31 0 0 -18 58.93 6.20 0 0 -18 70.05 8.08 0 0 -19 -1.01 4.45 0 0 -19 1.11 5.95 0 0 -20 232.87 14.65 0 0 -20 216.99 13.81 0 0 -20 245.09 16.05 0 0 -21 -0.19 4.04 0 0 -21 1.16 4.28 0 0 -21 0.11 6.15 0 0 -22 0.72 3.94 0 0 -22 4.43 4.55 0 0 -22 3.98 6.52 0 0 -23 -0.31 3.79 0 0 -23 1.02 4.19 0 0 -23 -1.81 5.95 0 0 -24 262.55 14.18 0 0 -24 331.76 15.40 0 0 -24 355.04 16.88 0 0 -25 -0.90 4.13 0 0 -25 -1.23 5.47 0 0 -26 15.53 4.20 0 0 -26 15.82 5.74 0 0 -27 -0.10 3.91 0 0 -27 -2.48 5.15 0 0 -27 1.52 6.18 0 0 -28 187.05 14.53 0 0 -28 161.46 13.00 0 0 -28 203.67 16.51 0 0 -29 0.81 4.90 0 0 -29 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199.41 12.64 0 12 -15 253.24 16.33 0 12 -15 249.90 15.72 0 -12 -16 132.63 8.77 0 12 -16 106.11 7.72 0 12 -16 140.85 10.58 0 12 -16 140.65 9.92 0 -12 -17 288.45 17.66 0 12 -17 228.28 20.12 0 -12 -17 248.56 16.22 0 12 -17 304.03 19.04 0 -12 -18 6.23 2.69 0 12 -18 8.97 5.80 0 -12 -18 7.23 5.50 0 12 -18 10.81 4.38 0 -12 -19 252.04 12.56 0 12 -19 234.67 12.91 0 -12 -19 232.07 12.74 0 12 -19 277.26 14.29 0 -12 -20 385.80 17.02 0 12 -20 389.36 17.81 0 -12 -20 380.17 17.75 0 12 -20 413.43 18.62 0 -12 -21 15.36 2.22 0 12 -21 15.73 4.68 0 -12 -21 18.66 5.17 0 12 -21 15.89 3.93 0 12 21 12.67 9.81 0 12 -22 249.18 15.74 0 -12 -22 251.04 16.30 0 12 22 193.13 15.61 0 12 -23 421.42 16.34 0 -12 -23 440.98 18.01 0 12 23 347.24 16.10 0 -12 -24 120.08 10.28 0 12 -24 101.08 8.63 0 -12 -24 144.05 9.89 0 12 24 119.49 12.67 0 -12 -25 145.41 9.76 0 12 -25 114.33 8.60 0 -12 -25 157.46 10.81 0 12 25 129.65 11.54 0 -12 -26 2.25 4.53 0 -12 -26 4.44 5.41 0 12 26 2.44 7.59 0 -12 -27 -0.33 4.35 0 12 27 0.29 5.91 0 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159.38 10.52 0 14 -14 204.04 13.23 0 -14 -15 193.35 12.22 0 14 -15 169.00 10.52 0 -14 -15 168.27 10.93 0 14 -15 230.00 14.73 0 14 15 154.04 13.69 0 -14 -16 104.43 5.53 0 14 -16 101.16 8.18 0 -14 -16 87.68 6.31 0 14 -16 113.37 6.58 0 14 16 75.87 11.54 0 -14 -17 923.58 29.68 0 14 -17 905.32 30.09 0 -14 -17 875.39 29.16 0 -14 -18 364.69 16.15 0 14 -18 360.39 16.85 0 -14 -18 370.87 17.18 0 14 18 303.57 17.36 0 -14 -19 2.17 2.52 0 14 -19 0.29 5.00 0 -14 -19 0.73 4.58 0 14 19 3.41 9.40 0 -14 -20 26.21 2.75 0 14 -20 30.62 5.19 0 -14 -20 31.28 5.50 0 14 20 27.68 9.81 0 -14 -21 4.91 2.31 0 14 -21 5.00 4.92 0 -14 -21 5.18 5.19 0 14 21 2.93 9.54 0 -14 -22 124.98 8.95 0 14 -22 125.73 10.02 0 -14 -22 132.35 11.00 0 14 22 125.41 13.07 0 14 -23 5.04 4.25 0 -14 -23 6.07 5.00 0 14 23 5.64 8.83 0 -14 -24 20.83 4.36 0 14 -24 18.06 3.83 0 -14 -24 20.41 5.03 0 14 24 23.64 7.95 0 -14 -25 92.27 11.01 0 14 -25 73.76 6.28 0 -14 -25 86.80 10.57 0 14 25 83.89 11.89 0 -14 -26 4.18 4.58 0 -14 -26 4.42 4.08 0 14 26 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0.50 3.72 0 18 25 0.38 4.37 0 -20 0 0.14 2.99 0 -20 1 214.77 13.46 0 -20 -1 250.47 15.61 0 -20 -2 681.51 24.60 0 20 -2 334.16 115.54 0 -20 -3 11.64 3.48 0 20 -3 3.76 4.93 0 20 3 9.47 5.16 0 -20 -4 941.65 25.18 0 20 -4 888.36 24.35 0 20 4 958.03 26.11 0 -20 -5 44.50 3.87 0 20 -5 49.28 5.65 0 20 -5 43.90 5.31 0 20 5 53.67 5.53 0 -20 -6 190.32 9.92 0 20 -6 177.45 12.06 0 20 -6 181.12 12.27 0 20 6 172.61 11.82 0 -20 -7 3.50 4.25 0 20 -7 7.87 4.80 0 20 -7 4.26 5.32 0 20 7 6.20 6.68 0 -20 -8 1128.02 35.97 0 20 -8 1117.56 36.18 0 20 -8 1128.57 36.74 0 20 8 1130.37 36.82 0 -20 -9 164.25 10.87 0 20 -9 159.76 11.02 0 20 -9 155.31 11.14 0 20 9 152.90 11.41 0 -20 -10 333.05 15.05 0 20 -10 306.04 14.23 0 20 -10 332.62 15.70 0 20 10 345.18 16.56 0 -20 -11 46.53 3.85 0 20 -11 40.26 3.97 0 20 -11 38.43 5.70 0 20 11 39.58 6.83 0 -20 -12 69.36 3.85 0 20 -12 58.41 3.60 0 20 -12 56.81 5.98 0 20 12 60.56 6.60 0 20 -13 4.78 5.66 0 20 13 10.31 6.60 0 20 -14 22.36 5.76 0 20 14 22.48 6.45 0 -20 -15 5.91 3.72 0 20 -15 3.04 5.84 0 20 15 7.35 7.21 0 -20 -16 355.65 13.93 0 20 -16 322.37 13.41 0 20 16 310.31 21.78 0 -20 -17 0.04 3.08 0 20 -17 1.39 5.57 0 20 17 3.30 6.07 0 -20 -18 0.34 2.98 0 -20 -19 0.06 2.93 0 -20 -19 0.30 3.79 0 -20 -20 61.15 4.77 0 -20 -20 44.55 4.19 0 -20 -21 1.87 2.37 0 -20 -21 2.63 3.78 0 20 -21 2.54 3.76 0 20 -22 391.67 20.93 0 -20 -23 29.39 4.48 0 20 -23 46.60 6.07 0 20 23 33.74 4.92 0 -22 0 30.34 3.31 0 -22 1 1.58 2.65 0 -22 -1 0.53 2.98 0 -22 -2 4.55 3.15 0 22 -2 5.78 5.21 0 -22 -3 131.57 9.04 0 22 -3 125.31 9.69 0 22 -3 107.37 5.62 0 -22 -4 454.15 20.16 0 22 -4 424.28 19.48 0 22 -4 347.40 27.56 0 -22 -5 20.69 5.25 0 22 -5 25.26 5.27 0 22 -5 13.32 5.10 0 22 5 12.38 5.46 0 -22 -6 2181.03 62.37 0 22 -6 2231.52 64.20 0 22 -6 1811.45 85.57 0 22 6 1922.32 55.48 0 -22 -7 92.00 6.56 0 22 -7 91.01 7.30 0 22 -7 69.87 11.47 0 22 7 90.55 7.79 0 -22 -8 16.01 3.73 0 22 -8 13.10 4.28 0 22 -8 10.23 4.82 0 22 8 16.86 5.41 0 -22 -9 133.64 7.50 0 22 -9 136.34 8.01 0 22 -9 131.63 8.33 0 22 9 133.69 8.32 0 -22 -10 275.45 17.00 0 22 -10 254.17 15.83 0 22 -10 258.57 16.56 0 22 10 266.47 16.98 0 -22 -11 87.53 6.00 0 22 -11 79.36 7.46 0 22 11 89.59 7.31 0 -22 -12 748.98 27.76 0 22 -12 671.22 25.67 0 22 12 690.22 26.34 0 -22 -13 30.04 3.74 0 22 -13 28.43 5.19 0 22 13 38.62 6.08 0 22 -14 308.97 19.76 0 22 14 285.72 18.49 0 22 -15 32.16 5.44 0 22 15 26.21 5.57 0 -22 -16 38.38 5.19 0 22 -16 34.34 6.04 0 22 16 29.12 5.65 0 -22 -17 5.53 3.15 0 22 -17 4.90 4.45 0 22 17 3.69 5.11 0 -22 -18 134.77 12.34 0 22 -18 116.76 11.26 0 22 18 107.35 5.60 0 -22 -19 1.80 2.68 0 22 -19 1.42 3.98 0 22 19 1.08 4.71 0 -22 -20 142.42 14.52 0 22 20 103.05 11.59 0 22 21 6.10 3.94 0 -24 0 286.04 17.51 0 24 0 265.98 16.96 0 -24 -1 8.41 3.23 0 24 -1 9.31 5.39 0 -24 -2 18.91 3.43 0 24 -2 15.99 5.15 0 -24 -3 110.98 6.57 0 24 -3 114.75 8.07 0 -24 -4 157.68 10.40 0 24 -4 183.40 12.42 0 24 -4 142.86 9.53 0 -24 -5 20.65 3.42 0 24 -5 19.56 4.93 0 24 -5 18.14 3.62 0 -24 -6 417.59 16.12 0 24 -6 435.44 17.26 0 24 -6 367.28 14.54 0 -24 -7 18.06 3.56 0 24 -7 21.55 4.35 0 24 -7 18.28 4.19 0 -24 -8 0.01 3.49 0 24 -8 0.68 3.80 0 24 -8 -1.12 4.56 0 -24 -9 3.40 3.35 0 24 -9 1.02 3.61 0 24 -9 1.27 4.43 0 24 9 3.48 4.22 0 -24 -10 50.62 4.16 0 24 -10 43.65 4.58 0 24 10 38.49 5.22 0 -24 -11 8.66 3.38 0 24 -11 8.17 4.44 0 24 11 5.12 4.57 0 -24 -12 -1.19 3.37 0 24 -12 1.38 4.61 0 24 12 -0.28 4.54 0 -24 -13 90.00 8.59 0 24 -13 80.31 8.33 0 24 13 81.84 8.61 0 -24 -14 31.18 3.50 0 24 -14 24.99 4.55 0 24 14 21.54 5.05 0 24 -15 115.16 11.17 0 24 15 113.55 11.21 0 -24 -16 15.85 3.26 0 24 -16 11.51 3.81 0 24 16 11.60 4.42 0 -24 -17 155.22 15.84 0 24 -17 135.36 14.09 0 24 17 130.31 13.74 0 -24 -18 37.21 4.02 0 24 -18 31.85 3.74 0 24 18 33.62 4.70 0 26 0 423.42 21.12 0 -26 -1 56.98 3.64 0 26 -1 63.24 5.43 0 26 1 57.27 5.55 0 -26 -2 135.13 8.71 0 26 -2 106.15 10.92 0 26 2 113.87 8.45 0 -26 -3 558.79 26.90 0 26 -3 505.70 24.70 0 26 3 492.55 24.33 0 -26 -4 173.97 13.55 0 26 -4 142.99 9.67 0 -26 -5 1017.12 9.93 0 26 -5 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124.27 8.96 2 12 -22 134.26 5.91 -2 12 22 118.15 11.72 2 -12 -21 24.89 2.62 2 12 -21 22.73 5.61 2 -12 -21 18.84 5.36 2 12 -21 21.93 4.75 -2 12 21 16.22 9.33 2 -12 -20 5.50 2.78 2 12 -20 6.99 5.50 2 -12 -20 3.35 5.41 2 12 -20 7.67 4.96 -2 12 20 4.30 8.71 2 -12 -19 276.80 13.53 2 12 -19 275.96 15.00 2 -12 -19 259.05 13.80 2 12 -19 288.72 14.85 -2 12 19 237.75 16.16 2 -12 -18 526.11 23.51 2 12 -18 528.04 24.69 2 -12 -18 484.75 22.37 2 12 -18 530.06 24.27 -2 12 18 444.84 23.48 2 -12 -17 19.37 2.93 2 12 -17 20.28 7.02 2 -12 -17 17.63 4.82 2 12 -17 19.02 5.08 -2 12 17 10.95 9.31 2 -12 -16 229.52 14.06 2 12 -16 235.27 15.75 2 -12 -16 228.68 14.65 2 12 -16 251.88 16.16 -2 12 16 218.90 16.85 2 -12 -15 49.04 5.39 2 -12 -15 54.83 6.96 2 12 -15 64.44 7.95 -2 12 15 54.29 11.79 2 -12 -14 209.83 11.07 2 -12 -14 191.36 15.48 2 12 -14 220.07 12.55 -2 12 14 183.07 17.30 2 -12 -13 245.81 4.75 -2 12 13 258.28 21.15 2 12 -13 267.38 21.36 2 -12 -13 230.58 14.40 2 12 -13 263.01 20.60 -2 12 13 230.47 16.98 2 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1076.50 58.02 2 12 8 27.81 9.30 -2 12 -8 34.04 4.08 -2 12 -8 31.99 5.12 -2 12 -8 34.94 3.37 2 12 9 12.14 9.07 -2 12 -9 13.93 4.27 -2 12 -9 19.22 5.02 -2 12 -9 17.67 2.97 2 12 10 50.38 10.41 -2 -12 -10 51.45 6.63 -2 12 -10 44.87 5.33 -2 12 -10 46.51 4.74 2 12 11 103.70 12.67 -2 -12 -11 96.89 9.03 -2 12 -11 112.29 8.32 -2 12 -11 104.75 8.58 -2 -12 -12 11.20 5.50 -2 12 -12 7.95 4.15 -2 12 -12 6.92 5.95 -2 12 -12 8.92 2.88 -2 -12 -13 1096.45 29.27 -2 12 -13 1053.40 27.81 -2 12 -13 1108.70 29.29 -2 -12 -14 557.01 21.09 -2 12 -14 522.72 26.48 -2 12 -14 573.17 22.61 -2 -12 -15 885.14 31.57 -2 12 -15 851.24 31.01 -2 12 -15 842.63 33.34 -2 -12 -16 143.49 8.93 -2 12 -16 133.40 9.21 -2 12 -16 154.33 11.00 -2 -12 -17 1.44 2.66 -2 12 -17 3.92 4.39 -2 12 -17 1.42 5.20 -2 -12 -18 4.00 2.51 -2 12 -18 2.58 3.95 -2 12 -18 4.73 4.83 -2 -12 -19 77.64 3.91 -2 12 -19 70.80 5.01 -2 12 -19 79.22 5.48 -2 -12 -19 68.73 6.29 -2 -12 -20 61.61 2.86 -2 12 -20 48.17 3.96 -2 12 -20 60.07 8.46 -2 -12 -20 54.34 5.38 -2 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767.89 29.00 -9 7 15 802.31 30.93 9 7 -15 780.60 62.66 9 7 -14 36.82 4.22 9 -7 -14 35.65 3.28 9 -7 -14 30.17 4.16 -9 -7 14 35.47 4.53 9 7 -14 35.56 6.03 -9 7 14 36.08 5.64 -9 7 14 39.79 7.29 9 7 -14 46.74 5.30 9 7 -13 492.74 25.05 9 -7 -13 487.05 23.42 9 -7 -13 378.50 34.45 -9 -7 13 477.70 23.39 9 7 -13 469.45 23.27 -9 7 13 491.09 24.68 -9 7 13 483.53 24.18 9 7 -13 532.78 25.61 9 7 -12 7.03 2.32 9 -7 -12 3.89 3.09 -9 -7 12 6.63 4.19 9 -7 -12 6.07 2.12 9 7 -12 6.23 5.73 -9 7 12 5.03 3.37 -9 7 12 5.62 5.81 9 7 -12 4.86 2.77 9 7 -11 10.52 2.53 9 -7 -11 7.35 3.00 -9 -7 11 9.60 4.27 9 -7 -11 10.93 2.16 9 7 -11 8.16 5.68 -9 7 11 9.34 3.38 -9 7 11 6.82 5.76 9 7 -11 8.70 3.08 9 7 -10 49.91 4.88 9 -7 -10 51.53 5.14 9 -7 -10 31.49 7.20 -9 -7 10 50.61 6.17 9 7 -10 51.90 6.66 -9 7 10 60.10 5.82 -9 7 10 52.46 7.52 9 7 -10 59.91 5.58 9 7 -9 289.16 22.05 9 -7 -9 287.18 21.95 9 -7 -9 195.16 22.10 -9 -7 9 266.19 20.83 -9 7 9 217.63 39.32 9 -7 -9 244.46 4.34 9 7 -9 298.68 23.18 -9 7 9 323.27 24.75 -9 7 9 301.98 23.64 9 7 -9 318.95 24.42 9 7 -8 534.77 28.83 9 -7 -8 526.60 28.45 -9 -7 8 513.49 28.23 -9 7 8 440.69 33.89 9 -7 -8 495.92 26.73 -9 7 8 564.46 30.64 -9 7 8 523.00 28.86 9 7 -8 559.86 30.29 9 7 -7 588.08 31.66 9 -7 -7 587.64 31.66 -9 -7 7 607.43 33.19 -9 7 7 598.59 32.53 -9 7 7 607.72 32.99 9 -7 -7 579.49 31.16 -9 7 7 652.41 35.12 -9 7 7 617.10 33.73 9 7 -7 664.95 35.88 9 7 -6 67.75 5.74 9 -7 -6 65.87 5.75 -9 7 6 61.43 4.77 -9 -7 6 60.77 6.71 -9 7 6 60.32 5.26 -9 7 6 60.95 4.89 9 -7 -6 57.15 3.64 -9 7 6 63.75 3.85 -9 7 6 58.85 6.30 9 -7 -5 2042.98 193.49 -9 7 5 1850.19 175.36 -9 -7 5 1964.71 186.30 -9 7 5 1868.76 177.09 -9 7 5 2008.24 190.36 9 -7 -5 1912.60 181.09 -9 7 5 2011.51 190.46 9 -7 -4 53.71 3.75 -9 7 4 48.78 4.58 -9 -7 4 52.39 5.46 -9 7 4 48.45 4.48 -9 7 4 55.34 4.81 9 -7 -4 53.92 3.56 9 7 -4 56.81 4.37 9 7 -3 194.12 12.63 9 -7 -3 201.01 13.05 -9 7 3 176.09 12.02 -9 -7 3 200.08 13.81 -9 7 3 188.42 12.78 -9 7 3 198.51 13.30 9 -7 -3 196.76 12.69 9 7 -3 214.65 14.00 9 7 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4.18 -10 18 22 5.24 5.07 10 -18 -21 7.87 2.45 10 18 -21 6.87 4.64 -10 18 21 7.74 5.49 10 -18 -20 28.23 2.99 10 18 -20 25.83 5.16 -10 18 20 23.09 5.47 10 18 -19 136.73 11.41 -10 18 19 141.46 12.15 10 18 -18 147.05 12.30 -10 18 18 139.68 11.01 -10 18 18 142.20 12.09 10 18 -17 206.23 16.23 -10 18 17 208.67 15.91 -10 18 17 210.67 15.72 -10 18 17 223.03 17.45 10 -18 -16 66.94 7.03 10 18 -16 55.46 5.62 -10 18 16 55.37 4.18 -10 18 16 57.46 3.30 -10 18 16 57.71 10.95 10 -18 -15 100.42 7.98 10 18 -15 85.87 8.47 -10 18 15 90.57 8.06 -10 18 15 95.26 7.61 -10 18 15 97.87 9.28 10 -18 -14 2.54 3.30 -10 18 14 1.57 3.62 10 18 -14 1.59 5.51 -10 18 14 0.35 4.42 -10 18 14 1.63 2.97 -10 18 14 0.74 6.00 10 -18 -13 278.02 18.63 -10 18 13 251.07 17.21 10 18 -13 257.55 18.05 -10 18 13 200.25 33.50 -10 18 13 263.37 17.90 10 -18 -12 11.38 3.34 -10 18 12 7.74 4.25 10 18 -12 7.02 5.17 -10 18 12 6.07 4.68 -10 18 12 8.17 3.04 10 -18 -11 347.37 20.91 -10 18 11 341.16 21.06 10 18 -11 307.50 19.27 -10 18 11 312.23 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5.19 -11 13 -15 252.59 14.07 11 13 15 152.72 13.92 -11 13 -16 9.31 3.40 -11 15 26 9.13 3.27 11 -15 -25 39.18 3.65 -11 15 25 34.04 4.53 11 -15 -24 12.45 2.18 11 15 -24 9.07 4.41 -11 15 24 10.47 3.68 11 -15 -23 86.73 9.64 11 15 -23 84.26 10.44 -11 15 23 80.96 9.55 11 -15 -22 78.41 8.81 11 15 -22 74.76 7.22 -11 15 22 78.35 9.37 11 -15 -21 16.62 2.62 11 15 -21 16.42 5.23 -11 15 21 16.99 3.93 11 -15 -20 11.45 2.65 11 15 -20 11.09 5.38 -11 15 20 9.67 3.91 -11 15 20 11.72 6.29 11 -15 -19 23.90 3.15 11 15 -19 20.88 5.97 -11 15 19 20.71 4.10 -11 15 19 22.79 6.58 11 15 -18 3.17 5.75 -11 15 18 1.68 4.28 -11 15 18 4.47 2.55 -11 15 18 4.04 6.13 11 15 -17 266.96 18.77 -11 15 17 286.07 19.42 -11 15 17 281.64 18.83 -11 15 17 284.37 20.03 11 -15 -16 5.39 3.18 11 15 -16 4.71 6.29 -11 15 16 5.34 4.23 -11 15 16 6.65 3.71 -11 15 16 6.78 3.22 -11 15 16 3.91 6.47 11 -15 -15 1355.74 33.76 11 15 -15 1198.23 32.01 -11 15 15 1293.24 32.55 -11 15 15 1228.81 31.02 -11 15 15 1334.60 33.47 -11 15 15 1286.24 33.14 11 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10.65 -11 17 15 132.30 5.03 -11 17 15 136.50 8.07 11 -17 -14 2.22 3.23 11 17 -14 1.05 5.39 -11 17 14 3.21 4.15 -11 17 14 2.27 2.89 11 -17 -13 88.25 3.94 11 17 -13 83.22 5.82 -11 17 13 87.92 7.71 -11 17 13 85.14 3.76 11 -17 -12 19.85 3.21 11 17 -12 18.46 5.31 -11 17 12 13.83 5.05 -11 17 12 22.01 3.45 11 -17 -11 151.44 10.89 -11 17 11 141.46 10.73 11 17 -11 138.49 10.86 -11 17 11 139.16 13.94 -11 17 11 156.92 11.26 11 -17 -10 384.06 23.05 -11 17 10 366.24 22.38 11 17 -10 333.65 20.71 -11 17 10 358.28 23.20 -11 17 10 344.45 20.87 11 -17 -9 81.03 5.25 -11 17 9 80.51 6.16 11 17 -9 71.92 4.98 -11 17 9 84.77 6.48 -11 17 9 80.35 5.42 11 -17 -8 31.19 3.03 -11 17 8 33.87 4.87 -11 17 8 34.24 5.23 -11 17 8 33.71 3.86 11 -17 -7 47.86 3.07 -11 17 7 47.97 5.19 -11 17 7 48.06 5.54 -11 17 7 52.87 3.95 11 -17 -6 6.38 2.72 -11 17 6 6.55 4.76 -11 17 6 6.02 5.13 -11 17 6 6.95 3.61 11 -17 -5 75.79 3.46 -11 17 5 76.20 5.63 -11 17 5 80.99 6.88 11 -17 -4 236.58 14.54 -11 17 4 281.14 17.83 -11 17 4 273.63 17.39 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4.43 -11 19 17 16.19 3.22 -11 19 17 17.44 2.37 11 -19 -16 24.17 2.90 11 19 -16 20.64 4.59 -11 19 16 22.01 3.80 -11 19 16 21.27 2.77 11 -19 -15 27.77 3.21 11 19 -15 24.08 4.76 -11 19 15 23.71 3.94 -11 19 15 25.39 2.76 11 -19 -14 40.67 5.07 11 19 -14 32.26 4.70 -11 19 14 32.69 5.28 -11 19 14 32.32 2.92 11 -19 -13 -0.20 2.78 11 19 -13 -1.29 4.22 -11 19 13 -0.06 4.12 -11 19 13 -0.16 2.68 11 -19 -12 146.92 9.12 -11 19 12 128.77 8.74 11 19 -12 115.47 8.17 -11 19 12 120.01 8.68 -11 19 12 115.75 7.51 11 -19 -11 334.90 16.42 -11 19 11 318.66 16.12 -11 19 11 289.01 22.24 -11 19 11 294.77 14.57 11 -19 -10 56.65 3.91 -11 19 10 53.04 4.55 -11 19 10 42.31 8.46 -11 19 10 60.92 4.02 11 -19 -9 35.43 2.97 -11 19 9 33.75 4.90 -11 19 9 33.97 5.24 -11 19 9 38.83 3.41 11 -19 -8 7.78 2.85 -11 19 8 7.83 4.97 -11 19 8 5.46 4.79 -11 19 8 8.14 3.28 11 -19 -7 317.96 19.54 -11 19 7 336.15 17.02 -11 19 7 318.05 20.27 -11 19 7 350.53 17.18 11 -19 -6 95.54 7.54 -11 19 6 101.77 10.07 -11 19 6 103.07 9.61 -11 19 6 98.04 8.03 11 -19 -5 274.55 16.97 -11 19 5 317.77 20.04 -11 19 5 312.04 20.10 11 -19 -4 105.48 8.11 -11 19 4 138.24 9.22 -11 19 4 129.71 10.99 -11 19 3 67.99 6.32 -11 19 3 69.93 6.45 -11 19 3 69.14 4.52 -11 19 2 126.73 10.87 -11 19 2 140.87 9.52 -11 19 2 139.72 8.26 -11 19 1 738.11 35.35 -11 19 1 661.33 32.21 -11 19 1 678.08 32.17 -11 19 0 15.37 5.64 -11 19 0 19.42 3.05 -11 19 -1 66.45 8.34 -11 19 -1 68.42 6.99 -11 19 -2 28.00 5.68 -11 19 -2 24.41 3.12 -11 19 -3 2.44 5.38 -11 19 -3 4.45 4.48 -11 19 -3 2.64 2.57 -11 19 -4 131.89 11.44 -11 19 -4 123.94 10.44 -11 19 -4 117.66 9.10 -11 19 -5 1.54 5.34 -11 19 -5 2.35 4.38 -11 19 -5 2.23 1.89 -11 19 -6 14.89 5.23 -11 19 -6 13.26 4.30 -11 19 -7 12.92 5.08 -11 19 -7 12.80 4.27 -11 19 -8 2.84 5.02 -11 19 -8 2.21 4.08 -11 19 -9 10.33 4.47 -11 19 -9 10.75 4.02 -11 -19 -10 1.95 2.80 -11 19 -10 2.00 3.45 11 -21 -18 13.82 2.50 11 21 -18 7.62 3.21 11 -21 -17 8.34 2.41 11 21 -17 6.94 3.27 -11 21 17 5.54 2.89 11 -21 -16 8.46 2.66 11 21 -16 7.26 3.24 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151.53 15.67 12 -16 -22 5.61 2.24 12 16 -22 5.80 4.25 -12 16 22 4.23 3.53 12 -16 -21 147.02 12.60 12 16 -21 129.47 11.61 -12 16 21 139.44 12.25 12 -16 -20 49.37 4.05 12 16 -20 46.13 4.89 -12 16 20 49.87 5.10 12 16 -19 343.28 16.54 -12 16 19 367.12 17.12 12 16 -18 322.76 16.05 -12 16 18 352.96 16.91 -12 16 18 341.52 15.95 12 -16 -17 732.26 34.76 12 16 -17 646.59 31.65 -12 16 17 710.82 34.07 -12 16 17 700.36 33.29 12 -16 -16 32.53 3.24 12 16 -16 26.93 5.62 -12 16 16 29.17 3.76 -12 16 16 31.02 2.97 12 -16 -15 126.82 9.80 12 16 -15 108.52 9.50 -12 16 15 120.74 9.62 -12 16 15 120.81 9.22 12 -16 -14 496.03 23.70 12 16 -14 446.59 22.09 -12 16 14 480.90 23.39 -12 16 14 481.73 23.03 12 -16 -13 142.93 8.61 12 16 -13 122.91 10.37 -12 16 13 137.41 8.88 -12 16 13 139.28 8.33 12 -16 -12 444.66 16.87 12 16 -12 379.45 15.59 -12 16 12 424.72 16.82 -12 16 12 405.17 15.53 12 -16 -11 403.09 15.37 12 16 -11 328.22 13.56 -12 16 11 362.49 15.05 -12 16 11 361.47 14.03 12 -16 -10 2.39 3.02 12 16 -10 2.04 4.45 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640.40 21.18 -13 -7 9 633.42 22.35 -13 7 9 624.86 21.72 -13 7 9 607.90 20.52 -13 7 9 626.60 20.74 13 -7 -8 208.86 10.86 -13 -7 8 197.08 12.50 -13 7 8 202.02 12.07 -13 7 8 192.46 10.84 -13 7 8 192.86 10.42 13 -7 -7 340.33 16.49 -13 -7 7 343.88 17.92 -13 7 7 344.87 8.11 -13 7 7 337.03 17.12 -13 7 7 345.94 6.31 13 7 -7 356.68 16.14 13 -7 -6 114.91 5.84 -13 -7 6 118.63 6.95 -13 7 6 116.79 8.14 -13 7 6 119.41 5.82 13 7 -6 126.72 8.69 13 -7 -6 137.50 9.20 13 7 -5 24.29 3.62 13 -7 -5 24.07 3.40 -13 -7 5 24.74 6.61 -13 7 5 22.98 5.92 -13 7 5 22.03 5.36 13 7 -5 21.05 3.94 13 -7 -5 22.61 3.53 13 7 -4 77.93 4.46 13 -7 -4 82.99 4.38 -13 -7 4 81.08 7.10 -13 7 4 77.42 6.24 -13 7 4 83.02 6.27 -13 7 4 83.25 4.72 13 7 -4 83.81 4.95 13 -7 -4 91.22 4.45 13 7 -3 169.85 11.05 13 -7 -3 174.82 11.26 -13 -7 3 176.53 13.05 -13 7 3 158.94 11.38 -13 7 3 167.49 11.60 -13 7 3 172.63 11.15 13 7 -3 157.92 10.49 13 -7 -3 177.20 11.49 13 -7 -2 189.57 10.01 -13 7 2 142.31 10.45 -13 -7 2 172.51 12.24 -13 7 2 167.85 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13.06 13 9 -25 131.71 12.72 -13 9 25 127.48 12.67 13 -9 -25 137.60 12.49 13 -9 -24 1.72 2.16 13 9 -24 2.58 4.85 -13 9 24 1.97 5.33 13 -9 -24 2.04 2.60 13 -9 -23 7.08 2.34 13 -9 -23 7.23 3.19 -13 9 23 3.88 5.65 13 -9 -23 3.44 2.98 13 -9 -22 161.09 12.18 13 -9 -22 167.21 12.79 -13 9 22 162.39 13.30 -13 9 22 164.64 13.73 13 -9 -21 23.98 2.89 13 -9 -21 22.34 3.38 -13 9 21 19.88 5.51 -13 9 21 16.66 6.02 13 -9 -20 58.50 3.95 -13 9 20 61.16 5.67 -13 9 20 68.96 7.09 13 -9 -19 131.38 9.49 -13 9 19 133.02 10.78 -13 9 19 134.38 11.66 13 -9 -18 12.55 3.26 -13 9 18 11.09 5.25 -13 9 18 11.40 7.06 13 9 -18 10.44 2.31 13 -9 -17 435.82 11.87 -13 -9 17 446.41 13.53 -13 9 17 437.08 13.03 -13 9 17 471.87 13.36 -13 9 17 440.85 40.16 13 9 -17 430.09 11.71 -13 -9 16 257.06 16.50 -13 9 16 252.02 16.30 -13 9 16 290.45 17.95 -13 9 16 256.79 17.02 13 9 -16 253.84 15.51 -13 -9 15 61.27 5.72 -13 9 15 56.14 5.65 -13 9 15 60.63 3.89 -13 9 15 54.84 6.82 13 9 -15 54.29 3.45 13 -9 -14 246.39 13.62 -13 -9 14 249.53 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9.31 13 11 -26 21.92 4.08 -13 11 26 23.06 4.14 13 -11 -26 23.37 2.27 13 -11 -25 52.81 5.91 -13 11 25 50.84 6.81 -13 11 25 49.64 7.07 13 -11 -25 54.81 6.28 13 -11 -24 0.29 2.18 -13 11 24 -1.06 4.46 -13 11 24 1.88 4.94 13 -11 -24 0.38 2.38 13 -11 -23 79.55 8.89 13 11 -23 73.13 6.98 -13 11 23 74.53 6.88 -13 11 23 77.68 9.96 13 -11 -22 71.49 4.47 13 11 -22 67.88 6.35 -13 11 22 73.05 6.48 -13 11 22 74.55 6.97 13 -11 -21 142.87 10.96 13 11 -21 130.53 11.09 -13 11 21 142.64 11.75 -13 11 21 144.31 12.04 13 -11 -20 0.78 2.67 -13 11 20 -0.01 5.01 -13 11 20 -2.91 6.54 13 -11 -19 6.93 2.78 -13 11 19 5.85 5.34 -13 11 19 4.22 5.60 13 -11 -18 52.53 3.38 -13 11 18 52.72 5.55 -13 11 18 53.36 3.70 -13 11 18 53.07 7.41 -13 11 17 213.43 15.29 -13 11 17 224.43 15.33 -13 11 17 205.69 15.15 -13 11 16 200.52 14.58 -13 11 16 214.95 14.83 -13 11 16 190.88 14.64 13 -11 -15 139.70 4.26 -13 11 15 140.72 10.51 -13 11 15 154.43 10.37 13 -11 -14 70.01 3.91 -13 11 14 74.74 5.69 -13 11 14 84.59 5.70 13 -11 -13 572.54 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1.65 4.95 -13 13 17 1.33 4.29 -13 13 17 0.70 2.92 13 -13 -16 210.46 13.28 -13 13 16 213.80 14.31 -13 13 16 223.18 14.11 13 -13 -15 86.69 3.91 -13 13 15 85.78 6.59 -13 13 15 81.21 4.54 13 -13 -14 17.78 3.44 -13 13 14 11.13 3.16 13 -13 -13 98.61 4.06 -13 13 13 102.75 5.77 -13 13 13 105.62 4.72 -13 13 13 107.35 4.23 13 -13 -12 50.98 3.66 -13 13 12 46.62 5.07 -13 13 12 45.20 4.50 -13 13 12 43.76 3.65 13 -13 -11 590.22 15.63 -13 13 11 592.85 16.61 -13 13 11 603.03 16.69 -13 13 11 583.36 15.53 13 -13 -10 543.84 14.45 -13 13 10 534.45 15.24 -13 13 10 543.09 22.61 -13 13 10 538.14 14.60 13 -13 -9 36.55 3.70 -13 13 9 32.34 4.64 -13 13 9 30.73 4.81 -13 13 9 32.60 3.76 13 -13 -8 211.19 13.31 -13 -13 8 206.48 13.83 -13 13 8 198.17 13.06 -13 13 8 215.65 14.83 -13 13 8 211.46 13.67 -13 -13 7 1919.91 48.00 -13 13 7 1971.39 23.59 -13 13 7 1950.35 16.05 13 -13 -6 2.04 3.15 -13 13 6 0.04 4.14 -13 13 6 -0.77 4.79 13 -13 -5 296.48 18.02 -13 13 5 286.05 17.85 -13 -13 5 304.06 19.13 -13 13 5 298.28 19.09 13 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42.15 5.67 -13 17 13 47.58 5.48 13 -17 -12 6.53 2.73 13 17 -12 1.75 3.96 -13 17 12 4.00 3.91 -13 17 12 2.94 2.83 13 -17 -11 83.48 7.68 -13 17 11 89.45 8.86 -13 17 11 87.56 8.02 13 -17 -10 5.32 2.72 -13 17 10 3.26 4.80 -13 17 10 5.60 2.77 13 -17 -9 49.38 2.99 -13 17 9 42.78 5.02 -13 17 9 40.80 3.19 13 -17 -8 204.56 15.28 -13 17 8 193.70 15.46 -13 17 8 201.23 15.15 13 -17 -7 176.05 13.29 -13 17 7 176.51 13.75 -13 17 7 173.35 13.84 -13 17 7 185.41 14.00 13 -17 -6 208.09 15.51 -13 17 6 216.63 16.62 -13 17 6 171.53 16.16 13 -17 -5 64.69 3.25 -13 17 5 78.40 8.61 -13 17 5 66.16 6.56 -13 17 4 17.34 4.74 -13 17 4 15.62 4.86 -13 17 4 14.74 3.17 -13 17 3 17.03 4.72 -13 17 3 17.95 4.94 -13 17 3 16.34 3.05 -13 17 2 -1.75 4.93 -13 17 2 -0.53 5.16 -13 17 2 -0.03 2.81 -13 17 1 46.50 6.94 -13 17 1 47.35 7.01 -13 17 1 44.24 5.33 -13 17 0 -0.73 5.33 -13 17 0 0.34 4.93 -13 17 0 2.02 2.60 -13 17 -1 274.17 20.31 -13 17 -1 273.15 20.14 -13 17 -1 257.02 18.40 -13 17 -2 27.97 5.26 -13 17 -2 27.61 5.03 -13 17 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-0.5744 13 3 0 0.4956 -0.3775 13 3 1 -0.5818 -0.0586 13 3 2 -3.3195 -0.2384 13 3 3 -0.7025 -0.1949 13 3 4 1.6023 0.1479 13 3 5 -0.4979 -0.1063 13 3 6 1.1486 0.3138 13 3 7 0.5860 0.1441 13 3 8 -0.7219 0.0738 13 3 9 0.2215 0.1335 13 3 10 -1.9885 -0.0975 13 3 11 -0.4335 0.3155 13 3 12 2.4256 -0.0386 13 3 13 0.7917 -0.3066 13 3 14 -0.6828 -0.0888 13 3 15 -0.2423 -0.0119 13 3 16 0.0632 -0.1134 13 5 0 1.2015 -0.1495 13 5 1 0.5865 -0.0569 13 5 2 -2.7613 -0.1470 13 5 3 -2.6219 -0.1004 13 5 4 1.2694 0.0810 13 5 5 0.5854 -0.2260 13 5 6 0.8739 0.0423 13 5 7 0.2020 0.2000 13 5 8 -0.6135 0.0274 13 5 9 0.9081 0.2627 13 5 10 -1.5836 -0.0109 13 5 11 -1.3277 0.0805 13 5 12 1.4458 0.1604 13 5 13 1.4698 -0.2839 13 5 14 0.2555 -0.2023 13 5 15 -0.5139 0.0104 13 5 16 -0.2085 0.0091 13 7 0 1.0595 0.0399 13 7 1 1.0470 0.0870 13 7 2 -1.1429 0.0045 13 7 3 -3.3605 -0.0520 13 7 4 -0.1466 -0.0306 13 7 5 1.1558 -0.2148 13 7 6 1.2424 -0.1646 13 7 7 0.0116 0.2029 13 7 8 -1.0024 -0.0134 13 7 9 1.0349 0.2249 13 7 10 -0.5109 0.1147 13 7 11 -1.1632 -0.0332 13 7 12 0.2531 0.1669 13 7 13 0.8298 -0.2649 13 7 14 0.6677 -0.0909 13 7 15 0.0343 0.0378 13 9 0 1.1196 0.1063 13 9 1 0.6044 -0.0663 13 9 2 0.1815 0.1172 13 9 3 -2.8628 0.1556 13 9 4 -1.5177 -0.1268 13 9 5 0.9778 -0.1127 13 9 6 1.6165 -0.2202 13 9 7 0.2183 0.0623 13 9 8 -1.0932 0.0070 13 9 9 0.4417 0.1871 13 9 10 -0.0492 0.0874 13 9 11 -0.1691 -0.1144 13 9 12 -0.0567 0.2160 13 9 13 -0.0578 -0.2223 13 9 14 0.3942 -0.1108 13 9 15 0.1311 0.1656 13 11 0 2.2064 0.2956 13 11 1 0.4718 -0.1371 13 11 2 0.2458 -0.0697 13 11 3 -2.0647 0.1838 13 11 4 -1.9138 -0.0481 13 11 5 0.5192 0.0453 13 11 6 1.7132 -0.1296 13 11 7 0.1935 -0.0326 13 11 8 -0.9474 -0.0493 13 11 9 0.3968 0.0624 13 11 10 -0.2296 0.1600 13 11 11 0.1950 -0.1192 13 11 12 0.3075 0.0055 13 11 13 -0.3726 -0.0381 13 13 0 2.1881 0.1390 13 13 1 1.4628 -0.0368 13 13 2 0.4577 -0.0061 13 13 3 -2.1215 0.0069 13 13 4 -1.9382 -0.0598 13 13 5 0.1749 0.1627 13 13 6 1.9856 -0.0012 13 13 7 0.5557 0.0103 13 13 8 -1.4846 0.0098 13 13 9 0.1914 -0.1959 13 13 10 0.3222 0.0786 13 13 11 0.2310 0.1616 13 13 12 0.0455 -0.1322 13 15 0 1.2508 -0.0292 13 15 1 1.1191 -0.1738 13 15 2 1.0939 -0.0152 13 15 3 -1.6274 0.0072 13 15 4 -1.6702 0.0558 13 15 5 -0.5846 0.0451 13 15 6 1.3636 -0.0338 13 15 7 1.6813 0.1951 13 15 8 -0.9998 0.2217 13 15 9 -0.8488 -0.3810 13 15 10 0.2957 -0.1577 13 17 0 1.6728 -0.0907 13 17 1 0.7398 0.0466 13 17 2 0.4031 -0.1206 13 17 3 -1.4017 -0.2862 13 17 4 -0.4801 0.2848 13 17 5 -0.3014 0.1085 13 17 6 -0.0895 -0.3384 13 17 7 1.2596 0.1622 13 17 8 0.2574 0.6633 13 19 0 0.9535 -0.4312 13 19 1 1.3472 0.0756 13 19 2 0.4706 0.1959 13 19 3 -1.7332 -0.3753 13 19 4 -0.3354 0.1251 13 19 5 0.5962 0.2450 13 21 0 -0.2788 -0.2236 14 0 0 -1.9766 -0.8607 14 0 2 -1.0698 0.2640 14 0 4 2.7585 0.5039 14 0 6 -1.0728 0.2303 14 0 8 -1.4228 -0.0975 14 0 10 1.3358 -0.4262 14 0 12 0.3404 -0.0057 14 0 14 -1.0312 0.0785 14 2 0 -3.2090 -0.6911 14 2 1 0.3017 -0.3941 14 2 2 -0.0300 0.3512 14 2 3 -0.9013 0.0241 14 2 4 2.3455 0.3075 14 2 5 0.3385 0.1022 14 2 6 -1.2236 0.0804 14 2 7 0.2944 0.1182 14 2 8 -1.2117 0.0151 14 2 9 -0.2450 0.0715 14 2 10 1.2994 -0.2861 14 2 11 0.2748 0.1267 14 2 12 -0.0001 0.0658 14 2 13 0.2704 -0.5036 14 2 14 -0.2462 -0.1607 14 4 0 -3.5196 -0.2456 14 4 1 -1.6943 -0.2791 14 4 2 0.6246 0.1801 14 4 3 -0.4136 -0.0584 14 4 4 1.7919 0.1293 14 4 5 0.6458 0.1321 14 4 6 -1.1017 -0.0588 14 4 7 0.1324 0.1366 14 4 8 -1.1057 0.0763 14 4 9 -0.2872 0.1144 14 4 10 0.9188 -0.1030 14 4 11 0.6353 -0.0884 14 4 12 0.2884 0.2366 14 4 13 -0.1833 -0.2983 14 4 14 -0.0103 -0.5307 14 6 0 -1.4249 -0.1181 14 6 1 -2.9295 -0.1014 14 6 2 -0.4458 0.1662 14 6 3 0.0506 -0.0615 14 6 4 1.7187 -0.1404 14 6 5 0.6969 0.0819 14 6 6 -0.8811 -0.0912 14 6 7 0.3129 0.1783 14 6 8 -1.0199 0.0835 14 6 9 -0.4197 0.0239 14 6 10 0.6156 0.0553 14 6 11 0.3434 -0.2130 14 6 12 0.4386 0.3000 14 6 13 0.2452 -0.0416 14 6 14 0.0382 -0.5582 14 8 0 0.3429 0.1233 14 8 1 -2.5032 -0.0524 14 8 2 -1.6064 -0.0546 14 8 3 -0.2779 0.1090 14 8 4 1.8075 -0.1554 14 8 5 1.1738 -0.0344 14 8 6 -1.0507 -0.1720 14 8 7 -0.1320 0.1405 14 8 8 -0.3613 0.1940 14 8 9 -0.0683 -0.0271 14 8 10 0.2568 -0.0228 14 8 11 0.0817 -0.3200 14 8 12 0.0688 0.3816 14 8 13 0.2232 0.2288 14 10 0 1.0574 0.1788 14 10 1 -1.6872 0.1537 14 10 2 -2.0444 -0.1863 14 10 3 -0.8076 0.0715 14 10 4 1.2949 -0.0774 14 10 5 1.7058 0.0742 14 10 6 -0.1956 -0.1231 14 10 7 -1.0199 -0.1285 14 10 8 -0.9645 0.1666 14 10 9 0.8150 0.0813 14 10 10 0.7193 -0.0497 14 10 11 -0.2736 -0.3304 14 10 12 -0.2817 0.1943 14 12 0 1.5590 0.0592 14 12 1 -1.1756 0.0194 14 12 2 -2.0595 -0.0878 14 12 3 -1.0240 0.1442 14 12 4 0.9920 -0.1013 14 12 5 1.3336 0.0504 14 12 6 0.4208 0.1260 14 12 7 -0.3208 -0.1863 14 12 8 -1.7187 -0.0183 14 12 9 0.0541 0.0649 14 12 10 1.3562 -0.1127 14 14 0 1.9622 0.1999 14 14 1 -0.6769 -0.0734 14 14 2 -1.6804 -0.1440 14 14 3 -1.4731 0.0869 14 14 4 0.8320 0.1500 14 14 5 1.5907 0.0270 14 14 6 0.0516 0.0135 14 14 7 0.0059 -0.1053 14 14 8 -0.8222 0.0551 14 14 9 -0.6493 0.0429 14 16 0 1.5406 -0.0006 14 16 1 -0.5602 -0.0742 14 16 2 -0.8312 0.1416 14 16 3 -1.3362 -0.2387 14 16 4 -0.0711 0.1339 14 16 5 1.6725 0.3979 14 16 6 0.4443 -0.0106 14 18 0 1.2567 0.0567 14 18 1 -0.5344 -0.4473 14 18 2 -0.5783 0.3004 14 18 3 -0.7125 -0.1593 15 1 0 -2.0742 0.2866 15 1 1 -0.5108 0.0786 15 1 2 2.3889 0.1741 15 1 3 -0.1099 0.2175 15 1 4 -0.2239 0.2280 15 1 5 0.4943 -0.1197 15 1 6 -1.7455 0.0386 15 1 7 -0.4078 0.0120 15 1 8 1.3136 -0.2168 15 1 9 0.2962 -0.2228 15 1 10 0.0244 -0.3469 15 1 11 0.0172 0.4121 15 1 12 -0.2519 0.4263 15 3 0 -1.1306 0.0649 15 3 1 -0.6324 0.1181 15 3 2 2.2279 0.1528 15 3 3 -0.0241 0.1166 15 3 4 -0.7537 0.1355 15 3 5 0.5636 -0.0547 15 3 6 -1.0763 -0.0438 15 3 7 -0.3317 -0.0199 15 3 8 0.7218 0.0107 15 3 9 0.3511 0.0047 15 3 10 0.2626 -0.2221 15 3 11 -0.0327 -0.1104 15 3 12 -0.0248 0.1187 15 5 0 -1.6627 0.0275 15 5 1 -0.7544 -0.0191 15 5 2 2.2815 0.0580 15 5 3 0.5185 0.0798 15 5 4 -0.5907 0.0069 15 5 5 0.3537 -0.0454 15 5 6 -1.4677 -0.0883 15 5 7 -0.2017 0.0008 15 5 8 1.1096 0.0986 15 5 9 0.0940 0.0116 15 5 10 0.0016 0.1198 15 5 11 0.2015 -0.2126 15 5 12 0.1114 -0.2238 15 7 0 -1.9853 0.0949 15 7 1 -1.5656 0.0204 15 7 2 1.7639 -0.1252 15 7 3 1.0707 0.0644 15 7 4 -0.4351 0.0033 15 7 5 0.7628 -0.0685 15 7 6 -1.1406 -0.1019 15 7 7 -1.2293 -0.0711 15 7 8 1.0246 0.0056 15 7 9 0.9320 0.0387 15 7 10 -0.3621 0.4661 15 7 11 -0.2110 -0.2575 15 9 0 -1.7280 -0.0256 15 9 1 -1.8709 0.1020 15 9 2 0.7660 -0.1590 15 9 3 1.5427 0.0559 15 9 4 -0.2017 0.0652 15 9 5 0.0050 -0.1245 15 9 6 -0.2053 -0.0665 15 9 7 -0.7388 -0.0392 15 9 8 -0.1456 -0.1931 15 9 9 0.9642 -0.1714 15 9 10 0.3902 0.6462 15 11 0 -1.4187 -0.0173 15 11 1 -1.8470 0.0108 15 11 2 0.0603 -0.1502 15 11 3 1.3957 0.1228 15 11 4 0.7122 0.2410 15 11 5 -0.5246 -0.1168 15 11 6 -1.0363 -0.1953 15 11 7 0.1491 -0.0714 15 11 8 0.3305 -0.0936 15 13 0 -0.5462 0.0520 15 13 1 -1.9268 -0.0712 15 13 2 -0.2880 -0.1095 15 13 3 1.1600 0.0152 15 13 4 0.9882 0.3166 15 13 5 0.0973 0.2206 15 13 6 -1.4678 -0.1933 15 13 7 -0.6582 -0.3720 15 15 0 0.4197 0.1381 15 15 1 -1.3677 -0.3263 15 15 2 -0.8803 0.0870 15 15 3 0.9091 0.0293 15 15 4 1.0446 -0.0137 15 17 0 0.3065 0.4980 15 17 1 -0.4244 -0.4871 16 0 0 1.0302 -0.3800 16 0 2 0.5107 0.3531 16 0 4 -1.1070 0.1781 16 0 6 0.2369 -0.1109 16 0 8 0.8182 -0.4432 16 0 10 -0.5804 0.2370 16 2 0 1.3402 -0.1268 16 2 1 -0.3003 -0.1359 16 2 2 0.0657 0.3472 16 2 3 0.2383 0.0127 16 2 4 -0.8369 0.0596 16 2 5 0.3058 -0.3403 16 2 6 0.2048 -0.0348 16 2 7 -0.4393 -0.0958 16 2 8 0.6443 -0.4462 16 2 9 0.3882 0.4224 16 4 0 1.3908 0.0035 16 4 1 0.3849 -0.2772 16 4 2 0.1555 0.3150 16 4 3 -0.2289 0.0668 16 4 4 -1.3543 -0.0691 16 4 5 0.8230 -0.2865 16 4 6 0.8899 -0.1594 16 4 7 -0.8736 0.1006 16 4 8 0.1184 0.0893 16 4 9 0.5962 -0.0444 16 6 0 0.4232 0.1176 16 6 1 0.5801 -0.2450 16 6 2 0.9469 0.0864 16 6 3 0.5407 -0.0091 16 6 4 -2.0974 -0.0629 16 6 5 -0.3381 -0.1156 16 6 6 1.8149 -0.2922 16 6 7 -0.1524 0.0142 16 6 8 -0.7243 0.5475 16 8 0 -0.3157 0.0022 16 8 1 0.2000 -0.0767 16 8 2 0.6829 0.1595 16 8 3 1.2436 -0.0635 16 8 4 -0.8585 -0.2529 16 8 5 -1.5279 -0.0953 16 8 6 0.7898 -0.1994 16 8 7 1.0724 -0.1061 16 10 0 -0.7339 0.0054 16 10 1 0.1181 -0.1422 16 10 2 0.6118 0.1008 16 10 3 0.5127 0.2893 16 10 4 -0.1373 -0.1647 16 10 5 -0.6830 -0.4834 16 10 6 -0.2357 -0.2066 16 12 0 -0.9071 0.1336 16 12 1 -0.3907 0.0370 16 12 2 0.7537 -0.1197 16 12 3 0.5099 0.3636 16 12 4 -0.6104 0.2118 16 14 0 -0.3203 0.0799 16 14 1 -0.4887 0.0722 16 14 2 0.2266 -0.0574 17 1 0 0.5370 -0.0611 17 1 1 0.4240 -0.0844 17 1 2 -0.2892 0.5013 17 1 3 0.0026 -0.4064 17 1 4 -0.1838 -0.0421 17 1 5 -0.2278 -0.2637 17 1 6 0.8137 -0.4532 17 3 0 -0.4548 0.3021 17 3 1 -0.2625 -0.3224 17 3 2 0.1117 0.2823 17 3 3 0.7544 -0.1228 17 3 4 -0.0248 -0.4520 17 3 5 -0.5976 -0.2360 17 3 6 0.3136 0.1384 17 5 0 0.7098 0.3886 17 5 1 -0.6011 -0.2422 17 5 2 -1.1069 0.0526 17 5 3 0.7518 0.1169 17 5 4 0.9127 -0.5845 17 5 5 -0.4675 -0.4059 17 7 0 0.9217 0.2537 17 7 1 0.8581 -0.3010 17 7 2 -0.8228 -0.1702 17 7 3 -0.6759 0.3156 17 7 4 0.7728 -0.3135 17 9 0 -0.0819 0.2872 17 9 1 0.3876 0.0687 17 9 2 0.5613 -0.4359 17 9 3 -0.3121 -0.1449 17 11 0 0.4047 -0.1892 17 11 1 -0.3557 0.4787 18 0 0 -0.0004 0.2410 18 0 2 0.3973 0.6680 18 2 0 0.7618 0.3524 18 2 1 -0.1385 -0.5966 18 2 2 -0.0579 -0.1457 18 4 0 0.3819 0.2793 18 6 0 -0.6882 0.2402 18 6 1 0.1728 -0.0386 0 0 0 0.0 0.0 ; _shelx_fab_checksum 3589 _olex2_submission_original_sample_id PTS_T6_IV _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.75831(2) 0.67760(2) 0.43403(2) 0.01930(10) Uani 1 1 d . . . . . S002 S 0.93142(2) 0.40147(2) 0.39924(2) 0.02328(11) Uani 1 1 d . . . . . S003 S 0.90487(2) 0.52640(2) 0.45428(2) 0.02203(11) Uani 1 1 d . . . . . S004 S 0.97397(3) 0.22627(2) 0.40667(2) 0.02431(11) Uani 1 1 d . . . . . S005 S 0.99860(3) 0.09816(2) 0.38654(2) 0.02630(11) Uani 1 1 d . . . . . S006 S 0.86290(3) 0.84094(2) 0.47024(2) 0.02954(12) Uani 1 1 d . . . . . O007 O 0.88535(7) 0.43472(5) 0.54453(5) 0.0265(3) Uani 1 1 d . . . . . O008 O 0.69782(7) 0.30766(5) 0.44407(4) 0.0226(2) Uani 1 1 d . . . . . O009 O 0.17215(7) 0.18892(5) 0.24782(5) 0.0295(3) Uani 1 1 d . . . . . N00A N 0.45416(9) 0.35565(6) 0.35251(5) 0.0251(3) Uani 1 1 d . . . . . C00B C 0.70906(10) 0.80312(6) 0.43334(5) 0.0163(3) Uani 1 1 d . . . . . H00B H 0.662049 0.779955 0.421068 0.020 Uiso 1 1 calc R U . . . N00C N 0.43700(10) 0.33890(7) 0.30791(6) 0.0317(4) Uani 1 1 d . . . . . C00D C 0.82873(10) 0.73132(6) 0.45264(6) 0.0186(3) Uani 1 1 d . . . . . C00E C 0.61450(10) 0.44856(6) 0.43230(6) 0.0206(3) Uani 1 1 d . . . . . C00F C 1.06169(10) 0.12412(7) 0.31414(6) 0.0212(3) Uani 1 1 d . . . . . H00F H 1.082998 0.143772 0.291439 0.025 Uiso 1 1 calc R U . . . C00G C 0.74949(10) 0.49080(7) 0.42275(6) 0.0199(3) Uani 1 1 d . . . . . C00H C 0.81512(10) 0.40211(7) 0.53927(6) 0.0221(3) Uani 1 1 d . . . . . C00I C 1.03184(10) 0.14774(7) 0.35236(6) 0.0214(3) Uani 1 1 d . . . . . C00J C 0.71907(10) 0.33641(6) 0.48792(6) 0.0204(3) Uani 1 1 d . . . . . C00K C 0.67332(11) 0.33400(7) 0.52372(6) 0.0234(3) Uani 1 1 d . . . . . H00K H 0.625358 0.311353 0.518543 0.028 Uiso 1 1 calc R U . . . C00L C 0.79084(10) 0.37067(7) 0.49513(6) 0.0198(3) Uani 1 1 d . . . . . C00M C 0.79580(10) 0.78617(7) 0.45057(6) 0.0204(3) Uani 1 1 d . . . . . C00N C 0.82260(10) 0.57352(6) 0.44152(6) 0.0191(3) Uani 1 1 d . . . . . C00O C 0.87461(9) 0.32345(6) 0.44148(6) 0.0191(3) Uani 1 1 d . . . . . H00O H 0.863349 0.288795 0.451507 0.023 Uiso 1 1 calc R U . . . C00P C 0.92461(10) 0.33271(6) 0.40990(6) 0.0197(3) Uani 1 1 d . . . . . C00Q C 0.67257(10) 0.45516(6) 0.40356(6) 0.0201(3) Uani 1 1 d . . . . . C00R C 0.62518(10) 0.47795(7) 0.48160(6) 0.0239(3) Uani 1 1 d . . . . . H00A H 0.685484 0.479134 0.500365 0.036 Uiso 1 1 calc R U . . . H00C H 0.593539 0.459189 0.501177 0.036 Uiso 1 1 calc R U . . . H00D H 0.603365 0.514321 0.474787 0.036 Uiso 1 1 calc R U . . . C00S C 0.84115(10) 0.63076(6) 0.44813(6) 0.0188(3) Uani 1 1 d . . . . . C00T C 0.91933(10) 0.65640(7) 0.46583(6) 0.0219(3) Uani 1 1 d . . . . . H00T H 0.972064 0.638114 0.475288 0.026 Uiso 1 1 calc R U . . . C00U C 0.96576(10) 0.29277(6) 0.38572(6) 0.0198(3) Uani 1 1 d . . . . . C00V C 0.83335(10) 0.47279(6) 0.43706(6) 0.0209(3) Uani 1 1 d . . . . . C00W C 0.69971(11) 0.36545(7) 0.56687(6) 0.0260(4) Uani 1 1 d . . . . . H00W H 0.669195 0.363623 0.590825 0.031 Uiso 1 1 calc R U . . . C00X C 1.01780(9) 0.20504(7) 0.35966(6) 0.0196(3) Uani 1 1 d . . . . . C00Y C 0.62634(10) 0.27108(7) 0.43505(6) 0.0225(3) Uani 1 1 d . . . . . H00E H 0.573392 0.290900 0.432926 0.027 Uiso 1 1 calc R U . . . H00G H 0.635811 0.244948 0.462545 0.027 Uiso 1 1 calc R U . . . C00Z C 0.54347(10) 0.41480(7) 0.41398(6) 0.0219(3) Uani 1 1 d . . . . . H00Z H 0.505986 0.408635 0.433534 0.026 Uiso 1 1 calc R U . . . C010 C 0.91201(10) 0.71320(7) 0.46830(6) 0.0226(3) Uani 1 1 d . . . . . H010 H 0.959521 0.736186 0.479552 0.027 Uiso 1 1 calc R U . . . C011 C 0.58311(11) 0.39875(7) 0.33748(7) 0.0241(3) Uani 1 1 d . . . . . H011 H 0.571037 0.383126 0.305366 0.029 Uiso 1 1 calc R U . . . C012 C 0.77026(11) 0.39958(7) 0.57545(7) 0.0254(4) Uani 1 1 d . . . . . H012 H 0.787493 0.420502 0.604852 0.030 Uiso 0.748(3) 1 calc R U P A 1 C013 C 0.84122(9) 0.37136(6) 0.45774(6) 0.0192(3) Uani 1 1 d . . . . . C014 C 0.52775(10) 0.39023(7) 0.36703(7) 0.0228(3) Uani 1 1 d . . . . . C015 C 0.65624(10) 0.43047(6) 0.35571(7) 0.0223(3) Uani 1 1 d . . . . . C016 C 0.74429(10) 0.54818(7) 0.42596(6) 0.0203(3) Uani 1 1 d . . . . . H016 H 0.691936 0.566859 0.418124 0.024 Uiso 1 1 calc R U . . . C017 C 0.23585(11) 0.22739(7) 0.26045(6) 0.0262(4) Uani 1 1 d . . . . . C018 C 0.86416(10) 0.41721(7) 0.43635(6) 0.0210(3) Uani 1 1 d . . . . . C019 C 1.05553(11) 0.06728(8) 0.31428(7) 0.0311(4) Uani 1 1 d . . . . . H019 H 1.073335 0.045224 0.291705 0.037 Uiso 1 1 calc R U . . . C01A C 0.99810(10) 0.29772(7) 0.34525(6) 0.0245(3) Uani 1 1 d . . . . . H01A H 1.000392 0.330576 0.328964 0.029 Uiso 1 1 calc R U . . . C01B C 0.61933(10) 0.24259(7) 0.38591(6) 0.0247(4) Uani 1 1 d . . . . . H01B H 0.674686 0.225997 0.387616 0.030 Uiso 0.748(3) 1 calc R U P A 1 H01C H 0.606700 0.269134 0.358650 0.030 Uiso 0.748(3) 1 calc R U P A 1 H01D H 0.670705 0.220795 0.388882 0.030 Uiso 0.252(3) 1 calc R U P A 2 H01E H 0.614200 0.268946 0.358946 0.030 Uiso 0.252(3) 1 calc R U P A 2 C01C C 0.25609(11) 0.24695(8) 0.30954(6) 0.0299(4) Uani 1 1 d . . . . . H01F H 0.225627 0.234565 0.331384 0.036 Uiso 1 1 calc R U . . . C01D C 1.02161(11) 0.04748(7) 0.34994(7) 0.0286(4) Uani 1 1 d . . . . . H01G H 1.011868 0.010763 0.354172 0.034 Uiso 1 1 calc R U . . . C01E C 0.71448(12) 0.43798(8) 0.32237(7) 0.0305(4) Uani 1 1 d . . . . . H01H H 0.743835 0.472260 0.329877 0.046 Uiso 1 1 calc R U . . . H01I H 0.680479 0.437314 0.287342 0.046 Uiso 1 1 calc R U . . . H01J H 0.756379 0.409152 0.328552 0.046 Uiso 1 1 calc R U . . . C01F C 1.02773(10) 0.24828(7) 0.33047(6) 0.0248(4) Uani 1 1 d . . . . . H01K H 1.051635 0.245312 0.303574 0.030 Uiso 1 1 calc R U . . . C01G C 0.5501(6) 0.1994(5) 0.3736(5) 0.0236(12) Uani 0.748(3) 1 d . U P A 1 H01L H 0.493794 0.216325 0.368161 0.028 Uiso 0.748(3) 1 calc R U P A 1 H01M H 0.559147 0.174759 0.402238 0.028 Uiso 0.748(3) 1 calc R U P A 1 C01H C 0.36613(11) 0.30269(7) 0.29378(7) 0.0281(4) Uani 1 1 d . . . . . C01I C 0.32071(11) 0.28447(8) 0.32627(7) 0.0289(4) Uani 1 1 d . . . . . H01N H 0.334044 0.297667 0.359358 0.035 Uiso 1 1 calc R U . . . C01J C 0.26320(12) 0.11418(8) 0.23437(7) 0.0344(4) Uani 1 1 d . . . . . H01O H 0.3118(11) 0.1371(5) 0.23704(9) 0.041 Uiso 0.748(3) 1 calc R U P A 1 H01P H 0.26476(13) 0.0859(6) 0.2111(5) 0.041 Uiso 0.748(3) 1 calc R U P A 1 H01Q H 0.268753 0.089811 0.207742 0.041 Uiso 0.252(3) 1 calc R U P A 2 H01R H 0.311696 0.139218 0.241275 0.041 Uiso 0.252(3) 1 calc R U P A 2 C01K C 0.70286(13) 0.86049(8) 0.43719(7) 0.0316(4) Uani 1 1 d . . . . . H01S H 0.650362 0.879040 0.427595 0.038 Uiso 1 1 calc R U . . . C01L C 0.89864(12) 0.47641(8) 0.58193(8) 0.0334(4) Uani 1 1 d . . . . . H01T H 0.940675 0.501841 0.577039 0.050 Uiso 1 1 calc R U . . . H01U H 0.919300 0.460582 0.615193 0.050 Uiso 1 1 calc R U . . . H01V H 0.844915 0.494909 0.578791 0.050 Uiso 1 1 calc R U . . . C01M C 0.77932(13) 0.88549(7) 0.45585(7) 0.0345(4) Uani 1 1 d . . . . . H01W H 0.785711 0.922873 0.460366 0.041 Uiso 1 1 calc R U . . . C01N C 0.18178(12) 0.14643(8) 0.21388(7) 0.0320(4) Uani 1 1 d . . . . . H01X H 0.181880 0.162450 0.181640 0.038 Uiso 1 1 calc R U . . . H01Y H 0.132384 0.122162 0.207586 0.038 Uiso 1 1 calc R U . . . C01O C 0.2706(6) 0.0890(4) 0.2872(2) 0.0286(10) Uani 0.748(3) 1 d . U P A 1 H01Z H 0.257515 0.116768 0.308932 0.034 Uiso 0.748(3) 1 calc R U P A 1 H H 0.227628 0.060479 0.283179 0.034 Uiso 0.748(3) 1 calc R U P A 1 C01P C 0.27930(14) 0.24623(9) 0.22748(7) 0.0412(5) Uani 1 1 d . . . . . H01 H 0.264661 0.233808 0.194102 0.049 Uiso 1 1 calc R U . . . C01Q C 0.5509(2) 0.1668(2) 0.32575(18) 0.0319(8) Uani 0.748(3) 1 d . U P A 1 H1 H 0.539618 0.191701 0.297215 0.038 Uiso 0.748(3) 1 calc R U P A 1 HA H 0.608627 0.152118 0.330852 0.038 Uiso 0.748(3) 1 calc R U P A 1 C01R C 0.34479(15) 0.28374(9) 0.24453(8) 0.0440(5) Uani 1 1 d . . . . . H2 H 0.374854 0.296380 0.222572 0.053 Uiso 1 1 calc R U . . . C01S C 0.3598(4) 0.0653(2) 0.31339(14) 0.0353(9) Uani 0.748(3) 1 d . U P A 1 H3 H 0.357052 0.043457 0.342260 0.042 Uiso 0.748(3) 1 calc R U P A 1 HB H 0.378056 0.042064 0.289882 0.042 Uiso 0.748(3) 1 calc R U P A 1 C01T C 0.48767(17) 0.12130(12) 0.31191(10) 0.0351(6) Uani 0.748(3) 1 d . U P A 1 H4 H 0.494141 0.097862 0.286700 0.042 Uiso 0.748(3) 1 calc R U P A 1 C01U C 0.42404(16) 0.11035(11) 0.33100(10) 0.0294(6) Uani 0.748(3) 1 d . U P A 1 H5 H 0.418247 0.132156 0.357473 0.035 Uiso 0.748(3) 1 calc R U P A 1 C0AA C 0.538(2) 0.2058(16) 0.3735(17) 0.0235(14) Uani 0.252(3) 1 d . U P A 2 H0AA H 0.542563 0.181447 0.401901 0.028 Uiso 0.252(3) 1 calc R U P A 2 H0AB H 0.487294 0.228407 0.369729 0.028 Uiso 0.252(3) 1 calc R U P A 2 C1AA C 0.272(2) 0.0834(12) 0.2779(9) 0.0287(12) Uani 0.252(3) 1 d . U P A 2 H1AA H 0.226962 0.055616 0.270372 0.034 Uiso 0.252(3) 1 calc R U P A 2 H1AB H 0.261223 0.106795 0.304009 0.034 Uiso 0.252(3) 1 calc R U P A 2 C2AA C 0.5264(8) 0.1739(7) 0.3278(6) 0.0319(10) Uani 0.252(3) 1 d . U P A 2 H2AA H 0.583(3) 0.1452(18) 0.3332(7) 0.038 Uiso 0.252(3) 1 calc R U P A 2 H2AB H 0.5258(8) 0.2018(17) 0.295(2) 0.038 Uiso 0.252(3) 1 calc R U P A 2 C3AA C 0.3563(13) 0.0570(8) 0.2984(6) 0.0351(11) Uani 0.252(3) 1 d . U P A 2 H3AA H 0.360527 0.028567 0.274754 0.042 Uiso 0.252(3) 1 calc R U P A 2 H3AB H 0.356314 0.039250 0.329923 0.042 Uiso 0.252(3) 1 calc R U P A 2 C4AA C 0.4436(5) 0.1420(4) 0.3149(3) 0.0344(8) Uani 0.252(3) 1 d . U P A 2 H4AA H 0.392730 0.161610 0.310937 0.041 Uiso 0.252(3) 1 calc R U P A 2 C01V C 0.4358(5) 0.0899(3) 0.3087(3) 0.0296(8) Uani 0.252(3) 1 d . U P A 2 H6 H 0.475090 0.074382 0.339155 0.036 Uiso 0.252(3) 1 calc R U P A 2 HC H 0.460399 0.081683 0.281278 0.036 Uiso 0.252(3) 1 calc R U P A 2 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 S001 0.01619(18) 0.0151(2) 0.0251(2) -0.00150(14) 0.00358(15) -0.00140(13) S002 0.0210(2) 0.0162(2) 0.0376(2) 0.00060(16) 0.01634(17) 0.00006(14) S003 0.01460(19) 0.0160(2) 0.0357(2) -0.00020(16) 0.00750(16) -0.00053(14) S004 0.0308(2) 0.0175(2) 0.0297(2) -0.00115(16) 0.01688(18) 0.00102(15) S005 0.0277(2) 0.0241(2) 0.0273(2) 0.00283(16) 0.00827(17) 0.00565(16) S006 0.0321(2) 0.0214(2) 0.0366(2) -0.00522(18) 0.01219(19) -0.00651(17) O007 0.0199(5) 0.0277(6) 0.0329(7) -0.0102(5) 0.0093(5) -0.0049(5) O008 0.0210(5) 0.0229(6) 0.0262(6) -0.0032(5) 0.0105(5) -0.0070(5) O009 0.0244(6) 0.0322(7) 0.0294(6) -0.0015(5) 0.0041(5) -0.0129(5) N00A 0.0216(7) 0.0243(7) 0.0300(8) -0.0029(6) 0.0085(6) -0.0062(6) C00B 0.0226(7) 0.0119(7) 0.0141(7) -0.0013(5) 0.0048(6) 0.0020(6) N00C 0.0343(8) 0.0322(8) 0.0326(8) -0.0104(7) 0.0162(7) -0.0174(7) C00D 0.0212(8) 0.0186(8) 0.0166(7) -0.0024(6) 0.0066(6) -0.0040(6) C00E 0.0180(7) 0.0157(8) 0.0275(9) 0.0012(6) 0.0058(6) 0.0019(6) C00F 0.0221(8) 0.0187(8) 0.0255(8) -0.0020(6) 0.0115(7) 0.0008(6) C00G 0.0174(7) 0.0177(8) 0.0258(8) -0.0012(6) 0.0082(6) -0.0014(6) C00H 0.0172(7) 0.0191(8) 0.0289(9) 0.0001(7) 0.0049(7) 0.0012(6) C00I 0.0162(7) 0.0223(9) 0.0237(8) -0.0037(7) 0.0026(6) 0.0001(6) C00J 0.0206(7) 0.0163(8) 0.0244(8) 0.0023(6) 0.0066(6) 0.0020(6) C00K 0.0229(8) 0.0203(8) 0.0293(9) 0.0031(7) 0.0115(7) -0.0011(6) C00L 0.0163(7) 0.0184(8) 0.0251(8) 0.0026(6) 0.0069(6) 0.0034(6) C00M 0.0277(8) 0.0171(8) 0.0172(8) -0.0023(6) 0.0077(6) -0.0035(6) C00N 0.0172(7) 0.0170(8) 0.0237(8) -0.0009(6) 0.0068(6) 0.0018(6) C00O 0.0162(7) 0.0163(8) 0.0245(8) -0.0004(6) 0.0052(6) -0.0010(6) C00P 0.0155(7) 0.0171(8) 0.0260(8) -0.0024(6) 0.0054(6) -0.0009(6) C00Q 0.0167(7) 0.0131(7) 0.0300(9) 0.0011(6) 0.0060(6) 0.0008(6) C00R 0.0199(7) 0.0234(9) 0.0283(9) -0.0013(7) 0.0067(7) -0.0015(6) C00S 0.0170(7) 0.0190(8) 0.0208(8) -0.0015(6) 0.0062(6) 0.0000(6) C00T 0.0168(7) 0.0221(9) 0.0264(8) -0.0021(7) 0.0053(6) -0.0010(6) C00U 0.0162(7) 0.0177(8) 0.0246(8) -0.0012(6) 0.0046(6) -0.0001(6) C00V 0.0183(7) 0.0164(8) 0.0299(8) -0.0001(6) 0.0101(7) -0.0025(6) C00W 0.0278(8) 0.0273(9) 0.0264(9) 0.0034(7) 0.0135(7) 0.0020(7) C00X 0.0148(7) 0.0218(8) 0.0216(8) -0.0042(6) 0.0042(6) 0.0003(6) C00Y 0.0192(7) 0.0209(8) 0.0283(9) 0.0026(7) 0.0082(6) -0.0045(6) C00Z 0.0172(7) 0.0210(8) 0.0285(9) 0.0018(7) 0.0081(6) -0.0014(6) C010 0.0191(7) 0.0226(8) 0.0256(8) -0.0056(7) 0.0057(6) -0.0068(6) C011 0.0250(8) 0.0190(8) 0.0302(9) -0.0044(7) 0.0109(7) -0.0022(6) C012 0.0268(8) 0.0256(9) 0.0243(8) -0.0015(7) 0.0084(7) 0.0024(7) C013 0.0141(7) 0.0179(8) 0.0250(8) -0.0004(6) 0.0047(6) -0.0001(6) C014 0.0197(8) 0.0178(8) 0.0316(9) -0.0008(7) 0.0085(7) -0.0035(6) C015 0.0202(8) 0.0157(8) 0.0331(9) -0.0013(7) 0.0109(7) -0.0007(6) C016 0.0166(7) 0.0172(8) 0.0274(8) -0.0026(6) 0.0069(6) 0.0004(6) C017 0.0235(8) 0.0273(9) 0.0258(9) 0.0007(7) 0.0040(7) -0.0088(7) C018 0.0154(7) 0.0191(8) 0.0304(9) -0.0012(7) 0.0098(6) 0.0000(6) C019 0.0310(9) 0.0288(10) 0.0323(10) -0.0100(8) 0.0074(8) 0.0035(7) C01A 0.0247(8) 0.0218(9) 0.0280(9) 0.0028(7) 0.0093(7) 0.0020(6) C01B 0.0215(8) 0.0265(9) 0.0264(9) 0.0007(7) 0.0075(7) -0.0030(7) C01C 0.0235(8) 0.0431(11) 0.0231(9) 0.0030(8) 0.0066(7) -0.0126(8) C01D 0.0250(8) 0.0198(9) 0.0361(10) -0.0005(7) 0.0010(7) 0.0027(7) C01E 0.0286(9) 0.0316(10) 0.0356(10) -0.0075(8) 0.0162(8) -0.0097(7) C01F 0.0230(8) 0.0281(9) 0.0251(8) -0.0016(7) 0.0098(7) 0.0022(7) C01G 0.015(3) 0.024(3) 0.0297(9) 0.0024(19) 0.003(2) 0.0007(19) C01H 0.0302(9) 0.0275(9) 0.0284(9) -0.0033(7) 0.0115(7) -0.0117(7) C01I 0.0249(8) 0.0401(11) 0.0206(8) -0.0032(7) 0.0050(7) -0.0106(8) C01J 0.0349(10) 0.0341(11) 0.0341(10) -0.0040(8) 0.0099(8) -0.0123(8) C01K 0.0394(10) 0.0249(9) 0.0289(9) 0.0010(7) 0.0072(8) 0.0088(8) C01L 0.0254(9) 0.0322(10) 0.0441(11) -0.0169(8) 0.0123(8) -0.0064(7) C01M 0.0526(12) 0.0167(9) 0.0356(10) -0.0018(7) 0.0147(9) -0.0010(8) C01N 0.0322(9) 0.0353(10) 0.0233(9) -0.0026(8) -0.0006(7) -0.0161(8) C01O 0.0270(9) 0.033(2) 0.024(3) -0.0041(18) 0.004(2) -0.0120(13) C01P 0.0573(13) 0.0441(12) 0.0258(9) -0.0106(8) 0.0179(9) -0.0280(10) C01Q 0.028(2) 0.0393(18) 0.0286(11) -0.0073(11) 0.0089(16) -0.0097(18) C01R 0.0624(13) 0.0459(12) 0.0330(10) -0.0132(9) 0.0285(10) -0.0342(11) C01S 0.0353(12) 0.030(2) 0.036(3) 0.0027(18) 0.004(2) -0.0074(13) C01T 0.0317(14) 0.0394(15) 0.0331(12) -0.0109(11) 0.0077(11) -0.0051(11) C01U 0.0291(11) 0.0261(14) 0.0276(14) -0.0006(10) -0.0004(10) -0.0051(10) C0AA 0.015(3) 0.024(3) 0.0295(12) 0.002(2) 0.003(2) 0.001(2) C1AA 0.0270(12) 0.033(2) 0.024(3) -0.005(2) 0.004(2) -0.0117(16) C2AA 0.028(3) 0.039(2) 0.0287(14) -0.0071(14) 0.009(2) -0.009(2) C3AA 0.0353(15) 0.030(2) 0.036(3) 0.003(2) 0.004(2) -0.0078(16) C4AA 0.0310(17) 0.0390(18) 0.0324(15) -0.0106(15) 0.0078(15) -0.0050(14) C01V 0.0291(14) 0.0268(17) 0.0275(17) -0.0004(13) -0.0004(14) -0.0053(14) 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' 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' S S 0.3331 0.5567 '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 C00D S001 C00S 92.60(8) . . C00P S002 C018 92.17(8) . . C00N S003 C00V 92.57(8) . . C00X S004 C00U 92.63(8) . . C01D S005 C00I 92.37(9) . . C01M S006 C00M 92.78(9) . . C00H O007 C01L 116.63(12) . . C00J O008 C00Y 117.92(12) . . C017 O009 C01N 117.01(13) . . N00C N00A C014 113.84(13) . . C00M C00B H00B 124.6 . . C00M C00B C01K 110.77(15) . . C01K C00B H00B 124.6 . . N00A N00C C01H 114.27(14) . . C00M C00D S001 120.15(12) . . C010 C00D S001 110.37(12) . . C010 C00D C00M 129.48(15) . . C00Q C00E C00R 122.22(14) . . C00Z C00E C00Q 118.83(15) . . C00Z C00E C00R 118.92(14) . . C00I C00F H00F 124.1 . . C00I C00F C019 111.80(15) . . C019 C00F H00F 124.1 . . C00V C00G C00Q 124.39(14) . . C00V C00G C016 112.08(14) . . C016 C00G C00Q 123.47(14) . . O007 C00H C00L 115.76(14) . . O007 C00H C012 122.66(15) . . C012 C00H C00L 121.58(15) . . C00F C00I S005 110.14(12) . . C00F C00I C00X 127.40(15) . . C00X C00I S005 121.94(12) . . O008 C00J C00K 123.92(14) . . O008 C00J C00L 115.28(13) . . C00K C00J C00L 120.78(15) . . C00J C00K H00K 120.3 . . C00W C00K C00J 119.36(15) . . C00W C00K H00K 120.3 . . C00H C00L C00J 118.01(14) . . C00H C00L C013 121.57(14) . . C00J C00L C013 120.36(14) . . C00B C00M S006 110.42(12) . . C00B C00M C00D 127.54(14) . . C00D C00M S006 122.04(12) . . C00S C00N S003 120.91(11) . . C016 C00N S003 110.22(12) . . C016 C00N C00S 128.86(14) . . C00P C00O H00O 122.9 . . C00P C00O C013 114.15(14) . . C013 C00O H00O 122.9 . . C00O C00P S002 110.49(12) . . C00O C00P C00U 127.69(15) . . C00U C00P S002 121.78(12) . . C00E C00Q C00G 119.65(14) . . C00E C00Q C015 120.31(14) . . C015 C00Q C00G 119.96(13) . . C00E C00R H00A 109.5 . . C00E C00R H00C 109.5 . . C00E C00R H00D 109.5 . . H00A C00R H00C 109.5 . . H00A C00R H00D 109.5 . . H00C C00R H00D 109.5 . . C00N C00S S001 120.47(11) . . C00T C00S S001 110.26(12) . . C00T C00S C00N 129.26(14) . . C00S C00T H00T 123.4 . . C00S C00T C010 113.24(14) . . C010 C00T H00T 123.4 . . C00P C00U S004 119.39(12) . . C01A C00U S004 110.24(12) . . C01A C00U C00P 130.30(15) . . C00G C00V S003 110.94(12) . . C00G C00V C018 127.79(15) . . C018 C00V S003 121.19(11) . . C00K C00W H00W 119.2 . . C00K C00W C012 121.62(15) . . C012 C00W H00W 119.2 . . C00I C00X S004 120.82(12) . . C01F C00X S004 110.26(12) . . C01F C00X C00I 128.66(15) . . O008 C00Y H00E 110.2 . . O008 C00Y H00G 110.2 . . O008 C00Y C01B 107.38(12) . . H00E C00Y H00G 108.5 . . C01B C00Y H00E 110.2 . . C01B C00Y H00G 110.2 . . C00E C00Z H00Z 119.6 . . C014 C00Z C00E 120.73(14) . . C014 C00Z H00Z 119.6 . . C00D C010 C00T 113.53(14) . . C00D C010 H010 123.2 . . C00T C010 H010 123.2 . . C014 C011 H011 120.0 . . C015 C011 H011 120.0 . . C015 C011 C014 120.00(16) . . C00H C012 H012 120.7 . . C00W C012 C00H 118.64(16) . . C00W C012 H012 120.7 . . C00O C013 C00L 122.80(14) . . C018 C013 C00L 125.19(14) . . C018 C013 C00O 111.96(14) . . C00Z C014 N00A 115.95(14) . . C00Z C014 C011 120.42(15) . . C011 C014 N00A 123.62(15) . . C00Q C015 C01E 122.56(14) . . C011 C015 C00Q 119.58(14) . . C011 C015 C01E 117.84(15) . . C00G C016 H016 122.9 . . C00N C016 C00G 114.16(14) . . C00N C016 H016 122.9 . . O009 C017 C01C 115.98(15) . . O009 C017 C01P 123.70(16) . . C01P C017 C01C 120.32(16) . . C00V C018 S002 119.43(12) . . C013 C018 S002 111.13(12) . . C013 C018 C00V 129.12(14) . . C00F C019 H019 123.0 . . C01D C019 C00F 114.06(16) . . C01D C019 H019 123.0 . . C00U C01A H01A 123.2 . . C00U C01A C01F 113.55(15) . . C01F C01A H01A 123.2 . . C00Y C01B H01B 109.0 . . C00Y C01B H01C 109.0 . . C00Y C01B H01D 110.1 . . C00Y C01B H01E 110.1 . . C00Y C01B C01G 113.0(5) . . C00Y C01B C0AA 108.1(16) . . H01B C01B H01C 107.8 . . H01D C01B H01E 108.4 . . C01G C01B H01B 109.0 . . C01G C01B H01C 109.0 . . C0AA C01B H01D 110.1 . . C0AA C01B H01E 110.1 . . C017 C01C H01F 119.8 . . C01I C01C C017 120.38(15) . . C01I C01C H01F 119.8 . . S005 C01D H01G 124.2 . . C019 C01D S005 111.59(14) . . C019 C01D H01G 124.2 . . C015 C01E H01H 109.5 . . C015 C01E H01I 109.5 . . C015 C01E H01J 109.5 . . H01H C01E H01I 109.5 . . H01H C01E H01J 109.5 . . H01I C01E H01J 109.5 . . C00X C01F C01A 113.28(14) . . C00X C01F H01K 123.4 . . C01A C01F H01K 123.4 . . C01B C01G H01L 109.3 . . C01B C01G H01M 109.3 . . C01B C01G C01Q 111.7(7) . . H01L C01G H01M 107.9 . . C01Q C01G H01L 109.3 . . C01Q C01G H01M 109.3 . . C01I C01H N00C 124.36(16) . . C01R C01H N00C 115.84(15) . . C01R C01H C01I 119.75(16) . . C01C C01I C01H 119.71(16) . . C01C C01I H01N 120.1 . . C01H C01I H01N 120.1 . . H01O C01J H01P 107.8 . . H01Q C01J H01R 107.2 . . C01N C01J H01O 109.1 . . C01N C01J H01P 109.1 . . C01N C01J H01Q 107.8 . . C01N C01J H01R 107.8 . . C01N C01J C01O 112.7(4) . . C01O C01J H01O 109.1 . . C01O C01J H01P 109.1 . . C1AA C01J H01Q 107.8 . . C1AA C01J H01R 107.8 . . C1AA C01J C01N 117.9(13) . . C00B C01K H01S 123.0 . . C01M C01K C00B 114.06(17) . . C01M C01K H01S 123.0 . . O007 C01L H01T 109.5 . . O007 C01L H01U 109.5 . . O007 C01L H01V 109.5 . . H01T C01L H01U 109.5 . . H01T C01L H01V 109.5 . . H01U C01L H01V 109.5 . . S006 C01M H01W 124.0 . . C01K C01M S006 111.98(14) . . C01K C01M H01W 124.0 . . O009 C01N C01J 112.86(14) . . O009 C01N H01X 109.0 . . O009 C01N H01Y 109.0 . . C01J C01N H01X 109.0 . . C01J C01N H01Y 109.0 . . H01X C01N H01Y 107.8 . . C01J C01O H01Z 108.8 . . C01J C01O H 108.8 . . H01Z C01O H 107.7 . . C01S C01O C01J 113.6(6) . . C01S C01O H01Z 108.8 . . C01S C01O H 108.8 . . C017 C01P H01 120.4 . . C017 C01P C01R 119.18(17) . . C01R C01P H01 120.4 . . C01G C01Q H1 108.3 . . C01G C01Q HA 108.3 . . H1 C01Q HA 107.4 . . C01T C01Q C01G 115.8(5) . . C01T C01Q H1 108.3 . . C01T C01Q HA 108.3 . . C01H C01R C01P 120.63(16) . . C01H C01R H2 119.7 . . C01P C01R H2 119.7 . . C01O C01S H3 109.7 . . C01O C01S HB 109.7 . . H3 C01S HB 108.2 . . C01U C01S C01O 109.8(5) . . C01U C01S H3 109.7 . . C01U C01S HB 109.7 . . C01Q C01T H4 116.2 . . C01U C01T C01Q 127.7(3) . . C01U C01T H4 116.2 . . C01S C01U H5 117.6 . . C01T C01U C01S 124.9(3) . . C01T C01U H5 117.6 . . C01B C0AA H0AA 108.9 . . C01B C0AA H0AB 108.9 . . H0AA C0AA H0AB 107.7 . . C2AA C0AA C01B 113(3) . . C2AA C0AA H0AA 108.9 . . C2AA C0AA H0AB 108.9 . . C01J C1AA H1AA 108.6 . . C01J C1AA H1AB 108.6 . . C01J C1AA C3AA 115(2) . . H1AA C1AA H1AB 107.6 . . C3AA C1AA H1AA 108.6 . . C3AA C1AA H1AB 108.6 . . C0AA C2AA H2AA 109.2 . . C0AA C2AA H2AB 109.2 . . C0AA C2AA C4AA 111.9(17) . . H2AA C2AA H2AB 107.9 . . C4AA C2AA H2AA 109.2 . . C4AA C2AA H2AB 109.2 . . C1AA C3AA H3AA 107.5 . . C1AA C3AA H3AB 107.5 . . C1AA C3AA C01V 119.4(18) . . H3AA C3AA H3AB 107.0 . . C01V C3AA H3AA 107.5 . . C01V C3AA H3AB 107.5 . . C2AA C4AA H4AA 116.7 . . C01V C4AA C2AA 126.6(10) . . C01V C4AA H4AA 116.7 . . C3AA C01V H6 105.3 . . C3AA C01V HC 105.3 . . C4AA C01V C3AA 128.1(10) . . C4AA C01V H6 105.3 . . C4AA C01V HC 105.3 . . H6 C01V HC 106.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S001 C00D 1.7208(15) . S001 C00S 1.7213(15) . S002 C00P 1.7260(16) . S002 C018 1.7335(15) . S003 C00N 1.7196(15) . S003 C00V 1.7255(16) . S004 C00U 1.7268(16) . S004 C00X 1.7232(15) . S005 C00I 1.7171(17) . S005 C01D 1.7085(18) . S006 C00M 1.7146(16) . S006 C01M 1.693(2) . O007 C00H 1.3609(19) . O007 C01L 1.424(2) . O008 C00J 1.353(2) . O008 C00Y 1.4262(18) . O009 C017 1.365(2) . O009 C01N 1.439(2) . N00A N00C 1.246(2) . N00A C014 1.420(2) . C00B H00B 0.9300 . C00B C00M 1.404(2) . C00B C01K 1.421(2) . N00C C01H 1.412(2) . C00D C00M 1.445(2) . C00D C010 1.361(2) . C00E C00Q 1.398(2) . C00E C00R 1.501(2) . C00E C00Z 1.386(2) . C00F H00F 0.9300 . C00F C00I 1.402(2) . C00F C019 1.402(3) . C00G C00Q 1.485(2) . C00G C00V 1.368(2) . C00G C016 1.418(2) . C00H C00L 1.396(2) . C00H C012 1.390(2) . C00I C00X 1.451(2) . C00J C00K 1.391(2) . C00J C00L 1.398(2) . C00K H00K 0.9300 . C00K C00W 1.376(2) . C00L C013 1.483(2) . C00N C00S 1.440(2) . C00N C016 1.361(2) . C00O H00O 0.9300 . C00O C00P 1.364(2) . C00O C013 1.421(2) . C00P C00U 1.450(2) . C00Q C015 1.402(2) . C00R H00A 0.9600 . C00R H00C 0.9600 . C00R H00D 0.9600 . C00S C00T 1.367(2) . C00T H00T 0.9300 . C00T C010 1.406(2) . C00U C01A 1.364(2) . C00V C018 1.457(2) . C00W H00W 0.9300 . C00W C012 1.378(2) . C00X C01F 1.369(2) . C00Y H00E 0.9700 . C00Y H00G 0.9700 . C00Y C01B 1.496(2) . C00Z H00Z 0.9300 . C00Z C014 1.380(2) . C010 H010 0.9300 . C011 H011 0.9300 . C011 C014 1.385(2) . C011 C015 1.381(2) . C012 H012 0.9300 . C013 C018 1.372(2) . C015 C01E 1.501(2) . C016 H016 0.9300 . C017 C01C 1.379(2) . C017 C01P 1.376(2) . C019 H019 0.9300 . C019 C01D 1.344(3) . C01A H01A 0.9300 . C01A C01F 1.409(2) . C01B H01B 0.9700 . C01B H01C 0.9700 . C01B H01D 0.9700 . C01B H01E 0.9700 . C01B C01G 1.508(13) . C01B C0AA 1.55(4) . C01C H01F 0.9300 . C01C C01I 1.368(2) . C01D H01G 0.9300 . C01E H01H 0.9600 . C01E H01I 0.9600 . C01E H01J 0.9600 . C01F H01K 0.9300 . C01G H01L 0.9700 . C01G H01M 0.9700 . C01G C01Q 1.543(13) . C01H C01I 1.383(2) . C01H C01R 1.378(3) . C01I H01N 0.9300 . C01J H01O 0.95(2) . C01J H01P 0.95(2) . C01J H01Q 0.9700 . C01J H01R 0.9700 . C01J C01N 1.497(3) . C01J C01O 1.551(8) . C01J C1AA 1.39(3) . C01K H01S 0.9300 . C01K C01M 1.340(3) . C01L H01T 0.9600 . C01L H01U 0.9600 . C01L H01V 0.9600 . C01M H01W 0.9300 . C01N H01X 0.9700 . C01N H01Y 0.9700 . C01O H01Z 0.9700 . C01O H 0.9700 . C01O C01S 1.525(11) . C01P H01 0.9300 . C01P C01R 1.378(3) . C01Q H1 0.9700 . C01Q HA 0.9700 . C01Q C01T 1.487(5) . C01R H2 0.9300 . C01S H3 0.9700 . C01S HB 0.9700 . C01S C01U 1.498(5) . C01T H4 0.9300 . C01T C01U 1.308(4) . C01U H5 0.9300 . C0AA H0AA 0.9700 . C0AA H0AB 0.9700 . C0AA C2AA 1.45(5) . C1AA H1AA 0.9700 . C1AA H1AB 0.9700 . C1AA C3AA 1.47(4) . C2AA H2AA 1.13(6) . C2AA H2AB 1.13(6) . C2AA C4AA 1.501(17) . C3AA H3AA 0.9700 . C3AA H3AB 0.9700 . C3AA C01V 1.47(2) . C4AA H4AA 0.9300 . C4AA C01V 1.293(13) . C01V H6 0.9700 . C01V HC 0.9700 . 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 S001 C00D C00M S006 178.22(8) . . . . S001 C00D C00M C00B -1.7(2) . . . . S001 C00D C010 C00T -0.54(18) . . . . S001 C00S C00T C010 0.48(18) . . . . S002 C00P C00U S004 167.98(9) . . . . S002 C00P C00U C01A -15.5(2) . . . . S003 C00N C00S S001 178.72(9) . . . . S003 C00N C00S C00T -2.5(2) . . . . S003 C00N C016 C00G -1.67(18) . . . . S003 C00V C018 S002 -57.12(18) . . . . S003 C00V C018 C013 129.96(16) . . . . S004 C00U C01A C01F 1.19(18) . . . . S004 C00X C01F C01A -1.52(18) . . . . S005 C00I C00X S004 4.90(19) . . . . S005 C00I C00X C01F -168.66(14) . . . . O007 C00H C00L C00J 179.95(14) . . . . O007 C00H C00L C013 2.5(2) . . . . O007 C00H C012 C00W 179.87(15) . . . . O008 C00J C00K C00W -179.19(15) . . . . O008 C00J C00L C00H 178.93(14) . . . . O008 C00J C00L C013 -3.6(2) . . . . O008 C00Y C01B C01G 175.7(4) . . . . O008 C00Y C01B C0AA -175.9(14) . . . . O009 C017 C01C C01I 178.15(17) . . . . O009 C017 C01P C01R -177.7(2) . . . . N00A N00C C01H C01I -2.9(3) . . . . N00A N00C C01H C01R 179.40(19) . . . . C00B C01K C01M S006 -0.5(2) . . . . N00C N00A C014 C00Z 172.81(16) . . . . N00C N00A C014 C011 -8.7(2) . . . . N00C C01H C01I C01C -176.29(18) . . . . N00C C01H C01R C01P 176.9(2) . . . . C00D S001 C00S C00N 178.31(13) . . . . C00D S001 C00S C00T -0.67(12) . . . . C00E C00Q C015 C011 -1.1(2) . . . . C00E C00Q C015 C01E 177.52(16) . . . . C00E C00Z C014 N00A 178.80(15) . . . . C00E C00Z C014 C011 0.3(3) . . . . C00F C00I C00X S004 175.79(13) . . . . C00F C00I C00X C01F 2.2(3) . . . . C00F C019 C01D S005 -1.9(2) . . . . C00G C00Q C015 C011 -177.99(15) . . . . C00G C00Q C015 C01E 0.7(2) . . . . C00G C00V C018 S002 119.27(17) . . . . C00G C00V C018 C013 -53.6(3) . . . . C00H C00L C013 C00O 125.23(17) . . . . C00H C00L C013 C018 -52.1(2) . . . . C00I S005 C01D C019 1.80(14) . . . . C00I C00F C019 C01D 0.9(2) . . . . C00I C00X C01F C01A 172.59(15) . . . . C00J O008 C00Y C01B -177.14(13) . . . . C00J C00K C00W C012 0.3(3) . . . . C00J C00L C013 C00O -52.1(2) . . . . C00J C00L C013 C018 130.55(18) . . . . C00K C00J C00L C00H 0.2(2) . . . . C00K C00J C00L C013 177.62(15) . . . . C00K C00W C012 C00H 0.2(3) . . . . C00L C00H C012 C00W -0.6(2) . . . . C00L C00J C00K C00W -0.5(2) . . . . C00L C013 C018 S002 174.28(12) . . . . C00L C013 C018 C00V -12.3(3) . . . . C00M S006 C01M C01K 0.50(15) . . . . C00M C00B C01K C01M 0.2(2) . . . . C00M C00D C010 C00T 178.88(15) . . . . C00N S003 C00V C00G -0.78(13) . . . . C00N S003 C00V C018 176.17(14) . . . . C00N C00S C00T C010 -178.38(16) . . . . C00O C00P C00U S004 -14.4(2) . . . . C00O C00P C00U C01A 162.17(18) . . . . C00O C013 C018 S002 -3.30(18) . . . . C00O C013 C018 C00V 170.09(16) . . . . C00P S002 C018 C00V -171.36(14) . . . . C00P S002 C018 C013 2.75(13) . . . . C00P C00O C013 C00L -175.35(14) . . . . C00P C00O C013 C018 2.3(2) . . . . C00P C00U C01A C01F -175.59(16) . . . . C00Q C00E C00Z C014 -3.2(2) . . . . C00Q C00G C00V S003 177.09(12) . . . . C00Q C00G C00V C018 0.4(3) . . . . C00Q C00G C016 C00N -176.02(14) . . . . C00R C00E C00Q C00G 2.2(2) . . . . C00R C00E C00Q C015 -174.67(15) . . . . C00R C00E C00Z C014 175.14(15) . . . . C00S S001 C00D C00M -178.79(13) . . . . C00S S001 C00D C010 0.69(12) . . . . C00S C00N C016 C00G 178.94(15) . . . . C00S C00T C010 C00D 0.0(2) . . . . C00U S004 C00X C00I -172.78(13) . . . . C00U S004 C00X C01F 1.86(13) . . . . C00U C01A C01F C00X 0.2(2) . . . . C00V S003 C00N C00S -179.16(13) . . . . C00V S003 C00N C016 1.40(13) . . . . C00V C00G C00Q C00E 113.70(18) . . . . C00V C00G C00Q C015 -69.4(2) . . . . C00V C00G C016 C00N 1.1(2) . . . . C00X S004 C00U C00P 175.44(13) . . . . C00X S004 C00U C01A -1.74(13) . . . . C00Y O008 C00J C00K -2.6(2) . . . . C00Y O008 C00J C00L 178.64(13) . . . . C00Y C01B C01G C01Q -174.1(4) . . . . C00Y C01B C0AA C2AA -177.2(18) . . . . C00Z C00E C00Q C00G -179.49(14) . . . . C00Z C00E C00Q C015 3.6(2) . . . . C010 C00D C00M S006 -1.1(2) . . . . C010 C00D C00M C00B 178.94(16) . . . . C012 C00H C00L C00J 0.4(2) . . . . C012 C00H C00L C013 -176.99(15) . . . . C013 C00O C00P S002 -0.18(18) . . . . C013 C00O C00P C00U -178.07(15) . . . . C014 N00A N00C C01H 177.49(15) . . . . C014 C011 C015 C00Q -1.9(2) . . . . C014 C011 C015 C01E 179.43(16) . . . . C015 C011 C014 N00A -176.10(16) . . . . C015 C011 C014 C00Z 2.3(3) . . . . C016 C00G C00Q C00E -69.5(2) . . . . C016 C00G C00Q C015 107.35(18) . . . . C016 C00G C00V S003 -0.02(18) . . . . C016 C00G C00V C018 -176.72(16) . . . . C016 C00N C00S S001 -2.0(2) . . . . C016 C00N C00S C00T 176.80(17) . . . . C017 O009 C01N C01J 59.4(2) . . . . C017 C01C C01I C01H -0.2(3) . . . . C017 C01P C01R C01H -0.7(4) . . . . C018 S002 C00P C00O -1.44(13) . . . . C018 S002 C00P C00U 176.59(14) . . . . C019 C00F C00I S005 0.43(18) . . . . C019 C00F C00I C00X -171.34(15) . . . . C01B C01G C01Q C01T 177.1(5) . . . . C01B C0AA C2AA C4AA -175.7(17) . . . . C01C C017 C01P C01R 1.7(3) . . . . C01D S005 C00I C00F -1.25(13) . . . . C01D S005 C00I C00X 171.05(13) . . . . C01G C01Q C01T C01U 10.3(6) . . . . C01I C01H C01R C01P -0.9(3) . . . . C01J C01O C01S C01U 71.7(5) . . . . C01J C1AA C3AA C01V 53(2) . . . . C01K C00B C00M S006 0.20(16) . . . . C01K C00B C00M C00D -179.88(15) . . . . C01L O007 C00H C00L 165.01(15) . . . . C01L O007 C00H C012 -15.5(2) . . . . C01M S006 C00M C00B -0.39(12) . . . . C01M S006 C00M C00D 179.68(14) . . . . C01N O009 C017 C01C -144.13(17) . . . . C01N O009 C017 C01P 35.3(3) . . . . C01N C01J C01O C01S -168.9(4) . . . . C01N C01J C1AA C3AA -174.6(12) . . . . C01O C01J C01N O009 56.2(4) . . . . C01O C01S C01U C01T -111.3(4) . . . . C01P C017 C01C C01I -1.3(3) . . . . C01Q C01T C01U C01S 176.8(4) . . . . C01R C01H C01I C01C 1.3(3) . . . . C0AA C2AA C4AA C01V -123.6(19) . . . . C1AA C01J C01N O009 65.1(13) . . . . C1AA C3AA C01V C4AA 20(2) . . . . C2AA C4AA C01V C3AA 176.9(12) . . . . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.505 -0.057 0.250 378.3 82.0 2 0.225 0.057 0.750 378.3 82.0 3 0.052 0.443 0.250 378.3 82.0 4 0.014 0.557 0.750 378.3 82.0