#------------------------------------------------------------------------------ #$Date: 2019-02-22 01:08:25 +0200 (Fri, 22 Feb 2019) $ #$Revision: 213769 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/30/7123029.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_7123029 loop_ _publ_author_name 'Vrana, Jan' 'Holub, Josef' 'Samsonov, Maksim Andreevich' 'Ruzickova, Zdenka' 'Fanfrlik, Jindrich' 'Hnyk, Drahom\'ir' 'R\%u\ 2\s(I)' _cod_data_source_file c9cc00952c2.cif _cod_data_source_block 4a_prime _cod_original_cell_volume 1334.7(6) _cod_database_code 7123029 _shelx_shelxl_version_number 2017/1 _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 0.956 _shelx_estimated_absorpt_t_max 0.991 _exptl_absorpt_special_details ; The ratio of minimum to maximum apparent transmission was 0.972 ; _shelx_res_file ; TITL mo_jvr170323S2_0m_a.res in P-1 jvr170323S2.res created by SHELXL-2017/1 at 14:05:46 on 17-Jan-2019 CELL 0.71073 8.8307 10.8842 15.6345 71.461 76.041 71.517 ZERR 2.000 0.0028 0.0020 0.0027 0.005 0.012 0.012 LATT 1 SFAC C H B N S O UNIT 36 78 22 8 2 2 SIZE 0.320 0.162 0.061 TEMP -123.150 ACTA OMIT 0 52 OMIT -2 -5 8 OMIT -3 -7 6 OMIT -5 -9 2 OMIT -1 1 2 OMIT -6 -9 1 OMIT -5 -10 1 OMIT -2 2 4 OMIT -1 1 0 L.S. 17 BOND $H FMAP 2 PLAN 20 EADP O1 O1' EADP C15 C15' EADP C16 C16' EADP C17 C17' EADP C18 C18' EADP S7 B8' EADP S7' B8 DFIX 1.80 0.03 B8' B2 B8' b3 B8 B3 B8 B4 DFIX 1.25 0.03 H10 B10 H10 B9 H10' B10 H10' B11 ISOR 0.005 0.005 o1 o1' c15 c15' c16 c16' c17 c17' c18 c18' WGHT 0.122200 0.661100 FVAR 0.25603 0.51893 0.70534 PART 1 S7 5 0.376372 1.076928 0.081260 31.00000 0.05832 0.02541 = 0.02085 -0.00179 -0.00375 -0.00801 PART 2 B8' 3 0.358385 1.082596 0.097524 -31.00000 0.05832 0.02541 = 0.02085 -0.00179 -0.00375 -0.00801 AFIX 153 H8' 2 0.406605 1.139877 0.028458 -31.00000 -1.20000 AFIX 0 S7' 5 0.259968 0.962402 0.080422 -31.00000 0.05430 0.03244 = 0.02514 -0.01222 -0.00766 -0.00307 PART 1 B8 3 0.240508 0.969241 0.095654 31.00000 0.05430 0.03244 = 0.02514 -0.01222 -0.00766 -0.00307 AFIX 153 H8 2 0.227860 0.968977 0.026141 31.00000 -1.20000 AFIX 0 PART 0 N1 4 0.815113 0.643567 0.177405 11.00000 0.08494 0.02113 = 0.02615 0.00096 -0.02052 -0.01330 N2 4 1.239779 0.585061 -0.009886 11.00000 0.04068 0.05264 = 0.05981 -0.02903 -0.02928 0.01354 N3 4 0.706734 0.651357 0.341891 11.00000 0.06913 0.02345 = 0.02543 -0.00161 -0.01469 -0.01800 N4 4 0.835421 0.622453 0.588112 11.00000 0.07553 0.04359 = 0.03576 -0.01233 -0.02208 -0.01622 B1 3 0.197944 0.992421 0.276704 11.00000 0.06838 0.04446 = 0.02420 -0.01346 -0.00121 -0.02544 H1 2 0.087168 1.030473 0.333031 11.00000 -1.20000 B2 3 0.329830 1.096405 0.209832 11.00000 0.06843 0.02808 = 0.02918 -0.01125 -0.00582 -0.01513 H2 2 0.337488 1.200662 0.220181 11.00000 -1.20000 B3 3 0.161409 1.082603 0.164590 11.00000 0.04478 0.03848 = 0.03169 -0.01305 0.00179 -0.00657 H3 2 0.106775 1.173260 0.146205 11.00000 -1.20000 B4 3 0.145307 0.913976 0.209665 11.00000 0.06703 0.03751 = 0.02851 -0.00746 -0.00743 -0.01837 AFIX 153 H4 2 0.026151 0.889280 0.224739 11.00000 -1.20000 AFIX 0 B5 3 0.302141 0.823114 0.279610 11.00000 0.07619 0.04264 = 0.02198 0.00034 -0.00918 -0.02761 H5 2 0.261801 0.746450 0.350221 11.00000 -1.20000 B6 3 0.412032 0.933967 0.278124 11.00000 0.06888 0.03258 = 0.02221 -0.00495 -0.00753 -0.01448 H6 2 0.485717 0.918721 0.334149 11.00000 -1.20000 B9 3 0.333474 0.799612 0.167221 11.00000 0.06753 0.03169 = 0.02124 -0.00624 -0.01176 -0.01671 H9 2 0.333957 0.703151 0.158328 11.00000 -1.20000 B10 3 0.500053 0.811747 0.214563 11.00000 0.06674 0.02368 = 0.01882 -0.00349 -0.01410 -0.01418 PART 1 H10 2 0.465376 0.831571 0.137792 31.00000 -1.20000 PART 2 H10' 2 0.556296 0.881591 0.141564 -31.00000 -1.20000 PART 0 B11 3 0.517278 0.985227 0.168835 11.00000 0.03255 0.02482 = 0.03856 -0.00970 -0.00541 -0.00879 H11 2 0.631897 1.022478 0.160293 11.00000 -1.20000 B12 3 0.651832 0.664235 0.247918 11.00000 0.07637 0.02347 = 0.02523 0.00005 -0.01607 -0.01794 H12 2 0.584359 0.575428 0.265287 11.00000 -1.20000 C1 1 0.871329 0.747418 0.119037 11.00000 0.08090 0.02097 = 0.02204 -0.00241 -0.00850 -0.00855 AFIX 43 H1A 2 0.809708 0.835908 0.120903 11.00000 -1.20000 AFIX 0 C2 1 1.010134 0.733030 0.058059 11.00000 0.06146 0.02504 = 0.02955 -0.00122 -0.01183 0.00254 AFIX 43 H2A 2 1.043179 0.810410 0.019929 11.00000 -1.20000 AFIX 0 C3 1 1.106504 0.603499 0.050657 11.00000 0.05537 0.03183 = 0.03570 -0.01326 -0.02707 0.00354 C4 1 1.044362 0.495539 0.113051 11.00000 0.04374 0.02859 = 0.06068 -0.01052 -0.03879 0.00262 AFIX 43 H4A 2 1.102364 0.405626 0.113011 11.00000 -1.20000 AFIX 0 C5 1 0.904081 0.518869 0.172401 11.00000 0.07329 0.02121 = 0.04653 0.00140 -0.03484 -0.00985 AFIX 43 H5A 2 0.867120 0.444140 0.212055 11.00000 -1.20000 AFIX 0 C6 1 1.298148 0.702999 -0.070414 11.00000 0.06825 0.06596 = 0.03857 -0.01383 -0.01929 0.00979 AFIX 137 H6A 2 1.319110 0.751141 -0.032969 11.00000 -1.50000 H6B 2 1.215624 0.763203 -0.107749 11.00000 -1.50000 H6C 2 1.398093 0.672213 -0.110328 11.00000 -1.50000 AFIX 0 C7 1 1.334136 0.449335 -0.017881 11.00000 0.08492 0.06979 = 0.11533 -0.05727 -0.04681 0.01097 AFIX 137 H7A 2 1.263058 0.402478 -0.026550 11.00000 -1.50000 H7B 2 1.381055 0.398944 0.037951 11.00000 -1.50000 H7C 2 1.420937 0.456474 -0.070350 11.00000 -1.50000 AFIX 0 C8 1 0.677423 0.554206 0.417816 11.00000 0.04972 0.02977 = 0.02953 -0.00119 -0.00848 -0.01865 AFIX 43 H8A 2 0.624367 0.492524 0.414815 11.00000 -1.20000 AFIX 0 C9 1 0.721455 0.541468 0.498938 11.00000 0.09986 0.03365 = 0.02054 0.00247 -0.01254 -0.02702 AFIX 43 H9A 2 0.699045 0.471044 0.550478 11.00000 -1.20000 AFIX 0 C10 1 0.798415 0.629519 0.507575 11.00000 0.05550 0.03045 = 0.03029 -0.01202 -0.01101 -0.00367 C11 1 0.832316 0.728004 0.426315 11.00000 0.05117 0.04752 = 0.03876 -0.01554 -0.00256 -0.02616 AFIX 43 H11A 2 0.888160 0.789360 0.426749 11.00000 -1.20000 AFIX 0 C12 1 0.785923 0.735326 0.348349 11.00000 0.08980 0.04293 = 0.02476 -0.00291 -0.00649 -0.03604 AFIX 43 H12A 2 0.810067 0.802922 0.295198 11.00000 -1.20000 AFIX 0 C13 1 0.921864 0.711155 0.595342 11.00000 0.08042 0.06757 = 0.05522 -0.02341 -0.02734 -0.02122 AFIX 137 H13A 2 1.021541 0.705929 0.550819 11.00000 -1.50000 H13B 2 0.948732 0.683849 0.657105 11.00000 -1.50000 H13C 2 0.853695 0.803590 0.582986 11.00000 -1.50000 AFIX 0 C14 1 0.790892 0.523224 0.671961 11.00000 0.11077 0.05994 = 0.03240 -0.00101 -0.02947 -0.02977 AFIX 137 H14A 2 0.861258 0.433802 0.670044 11.00000 -1.50000 H14B 2 0.678120 0.523440 0.676672 11.00000 -1.50000 H14C 2 0.803606 0.546263 0.725078 11.00000 -1.50000 AFIX 0 PART 1 O1 6 0.620266 0.297655 0.387756 21.00000 0.05070 0.04539 = 0.04847 -0.00978 -0.00872 -0.01522 C15 1 0.637579 0.202760 0.469749 21.00000 0.04790 0.05033 = 0.04075 -0.00993 -0.00929 -0.00527 AFIX 23 H15A 2 0.531494 0.187398 0.502349 21.00000 -1.20000 H15B 2 0.684184 0.232463 0.508892 21.00000 -1.20000 AFIX 0 C16 1 0.757238 0.067561 0.446019 21.00000 0.05958 0.05672 = 0.05998 -0.01202 -0.00662 -0.01776 AFIX 23 H16A 2 0.871817 0.062052 0.444709 21.00000 -1.20000 H16B 2 0.729534 -0.013871 0.489353 21.00000 -1.20000 AFIX 0 C17 1 0.719423 0.090293 0.347904 21.00000 0.08007 0.07960 = 0.07898 -0.02703 -0.01578 -0.02164 AFIX 23 H17A 2 0.820269 0.068737 0.304841 21.00000 -1.20000 H17B 2 0.649106 0.034245 0.349628 21.00000 -1.20000 AFIX 0 C18 1 0.636464 0.233034 0.321608 21.00000 0.04895 0.05265 = 0.04448 -0.01618 -0.01126 -0.01491 AFIX 23 H18A 2 0.697555 0.277007 0.264331 21.00000 -1.20000 H18B 2 0.527785 0.242860 0.309328 21.00000 -1.20000 AFIX 0 PART 2 O1' 6 0.736651 0.271705 0.379783 -21.00000 0.05070 0.04539 = 0.04847 -0.00978 -0.00872 -0.01522 C15' 1 0.721996 0.164505 0.462136 -21.00000 0.04790 0.05033 = 0.04075 -0.00993 -0.00929 -0.00527 AFIX 23 H15C 2 0.829807 0.104133 0.473443 -21.00000 -1.20000 H15D 2 0.670511 0.201622 0.515471 -21.00000 -1.20000 AFIX 0 C16' 1 0.625990 0.094786 0.447715 -21.00000 0.05958 0.05672 = 0.05998 -0.01202 -0.00662 -0.01776 AFIX 23 H16C 2 0.513553 0.122849 0.478374 -21.00000 -1.20000 H16D 2 0.668302 -0.002984 0.473034 -21.00000 -1.20000 AFIX 0 C17' 1 0.630127 0.126000 0.348443 -21.00000 0.08007 0.07960 = 0.07898 -0.02703 -0.01578 -0.02164 AFIX 23 H17C 2 0.519482 0.156731 0.332999 -21.00000 -1.20000 H17D 2 0.691066 0.046675 0.325047 -21.00000 -1.20000 AFIX 0 C18' 1 0.713372 0.234639 0.310653 -21.00000 0.04895 0.05265 = 0.04448 -0.01618 -0.01126 -0.01491 AFIX 23 H18C 2 0.818712 0.202846 0.273873 -21.00000 -1.20000 H18D 2 0.647087 0.312426 0.270406 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM mo_jvr170323S2_0m_a.res in P-1 REM R1 = 0.0813 for 1505 Fo > 4sig(Fo) and 0.1401 for all 2161 data REM 373 parameters refined using 68 restraints END WGHT 0.1122 0.6984 REM Highest difference peak 0.283, deepest hole -0.326, 1-sigma level 0.081 Q1 1 1.2571 0.3912 0.1509 11.00000 0.05 0.28 Q2 1 0.6339 0.6354 0.7568 11.00000 0.05 0.28 Q3 1 0.7536 0.3542 0.5145 11.00000 0.05 0.27 Q4 1 0.8065 0.0266 0.3886 11.00000 0.05 0.26 Q5 1 0.5176 0.2556 0.3459 11.00000 0.05 0.25 Q6 1 0.7863 0.1362 0.3158 11.00000 0.05 0.25 Q7 1 0.3462 0.8835 0.0840 11.00000 0.05 0.24 Q8 1 0.9829 0.1471 0.2393 11.00000 0.05 0.24 Q9 1 1.4541 0.4826 -0.1014 11.00000 0.05 0.23 Q10 1 0.9720 0.6648 0.4000 11.00000 0.05 0.23 Q11 1 0.2335 0.7392 0.4370 11.00000 0.05 0.23 Q12 1 1.4605 0.5356 -0.1596 11.00000 0.05 0.23 Q13 1 0.3388 1.2579 -0.0565 11.00000 0.05 0.22 Q14 1 0.5211 0.1893 0.3764 11.00000 0.05 0.22 Q15 1 0.7180 0.8942 0.3380 11.00000 0.05 0.21 Q16 1 1.2145 0.3681 0.0985 11.00000 0.05 0.21 Q17 1 0.9376 0.7012 0.0717 11.00000 0.05 0.21 Q18 1 0.1885 1.2376 0.2136 11.00000 0.05 0.21 Q19 1 0.8470 0.4819 0.4414 11.00000 0.05 0.21 Q20 1 0.8082 0.9049 0.4298 11.00000 0.05 0.20 ; _shelx_res_checksum 33817 _shelx_hkl_file ; -1 0 0 1.68 2.08 1 0 0 7.08 2.45 -2 0 0 695.68 22.03 2 0 0 742.66 22.82 -3 0 0 19.59 6.25 3 0 0 20.63 7.04 -4 0 0 6.64 8.00 4 0 0 7.23 8.06 -5 0 0 -9.25 10.56 5 0 0 -6.42 11.28 5 -1 0 13.55 11.07 -5 1 0 -7.70 11.03 -4 1 0 51.82 11.26 3 -1 0 3.02 6.29 -3 1 0 4.39 5.29 2 -1 0 274.49 12.22 -1 1 0 47.63 3.55 -1 -1 0 327.10 10.49 1 1 0 335.23 10.60 -2 -1 0 92.33 6.48 2 1 0 80.20 6.50 -3 -1 0 28.20 7.38 3 1 0 11.52 6.25 -4 -1 0 25.30 9.18 4 1 0 19.47 9.72 -5 -1 0 39.80 13.27 5 1 0 47.96 14.06 4 -2 0 10.18 8.59 3 -2 0 6.69 5.90 -3 2 0 19.39 7.05 2 -2 0 3.93 4.21 -2 2 0 11.41 4.55 1 -2 0 322.20 10.39 -1 2 0 316.90 10.31 0 -2 0 11.17 0.28 -1 -2 0 167.12 7.41 1 2 0 221.36 7.68 -2 -2 0 -2.96 3.36 2 2 0 -0.93 3.80 -3 -2 0 48.10 7.09 3 2 0 54.53 9.85 -4 -2 0 -8.24 7.51 4 2 0 15.16 8.94 -5 -2 0 -9.51 9.59 5 2 0 16.57 12.19 4 -3 0 27.33 9.90 -4 3 0 11.59 10.31 3 -3 0 17.66 7.16 -3 3 0 26.92 8.20 2 -3 0 258.75 11.63 -2 3 0 265.05 11.48 1 -3 0 59.52 4.16 -1 3 0 64.55 4.15 0 -3 0 20.35 0.49 1 3 0 29.37 0.69 -2 -3 0 75.27 6.89 2 3 0 76.81 6.70 -3 -3 0 15.82 6.36 3 3 0 26.88 7.62 -4 -3 0 12.31 8.43 4 3 0 22.53 10.03 -5 -3 0 36.47 13.45 5 3 0 52.58 14.98 3 -4 0 22.15 8.19 -3 4 0 4.20 7.46 2 -4 0 6.71 4.66 -2 4 0 13.23 5.23 1 -4 0 19.93 3.60 -1 4 0 16.42 3.38 0 -4 0 34.43 0.81 -1 -4 0 12.03 0.32 1 4 0 11.69 0.32 2 4 0 3.58 0.15 -3 -4 0 -0.39 6.71 3 4 0 1.58 6.40 -4 -4 0 -2.06 8.81 4 4 0 18.21 9.81 -5 -4 0 0.38 11.73 5 4 0 -4.75 11.89 2 -5 0 12.93 5.52 -2 5 0 -3.44 5.47 -1 5 0 12.37 3.03 -1 5 0 6.73 3.09 0 -5 0 17.83 0.47 -1 -5 0 0.21 0.06 1 5 0 0.15 0.07 2 5 0 1.13 0.10 -3 -5 0 150.10 11.95 3 5 0 121.31 10.92 -4 -5 0 2.42 9.78 4 5 0 25.75 10.88 1 -6 0 5.96 0.25 0 -6 0 18.12 0.50 -1 -6 0 8.23 0.27 2 6 0 1.70 0.14 3 6 0 2.33 0.16 -4 -6 0 80.13 12.46 4 6 0 62.38 13.36 1 -7 0 0.17 0.11 0 -7 0 21.93 0.60 -1 -7 0 5.89 0.25 2 7 0 1.89 0.16 3 7 0 4.21 0.22 4 7 0 2.38 0.19 2 -8 0 5.78 0.31 1 -8 0 0.70 0.15 0 -8 0 0.06 0.11 -1 -8 0 160.16 3.60 3 8 0 53.76 1.31 4 8 0 20.91 0.61 5 8 0 3.71 0.26 3 -9 0 -0.04 0.18 2 -9 0 1.99 0.23 1 -9 0 0.34 0.15 0 -9 0 5.49 0.30 -1 -9 0 38.86 0.99 3 9 0 8.31 0.36 4 9 0 -0.02 0.12 5 9 0 2.60 0.24 6 9 0 13.20 0.51 4 -10 0 -0.31 0.27 3 -10 0 0.06 0.23 2 -10 0 1.64 0.23 1 -10 0 11.15 0.47 0 -10 0 0.07 0.15 4 10 0 11.63 0.47 5 10 0 1.98 0.23 7 10 0 4.37 0.36 8 10 0 0.95 0.30 2 -11 0 0.09 0.24 1 -11 0 9.78 0.51 4 11 0 0.44 0.20 6 11 0 16.96 0.66 7 11 0 -0.10 0.29 0 -12 0 3.11 0.30 5 12 0 1.12 0.28 6 12 0 0.43 0.29 5 12 -1 0.60 0.31 0 -12 1 -0.08 0.22 7 11 -1 0.04 0.33 6 11 -1 2.03 0.31 5 11 -1 0.31 0.24 0 -11 1 -0.04 0.20 1 -11 1 6.03 0.47 2 -11 1 1.78 0.30 8 10 -1 1.29 0.31 7 10 -1 0.59 0.25 6 10 -1 -0.23 0.22 5 10 -1 1.52 0.22 4 10 -1 8.84 0.43 0 -10 1 1.00 0.20 1 -10 1 9.24 0.53 2 -10 1 2.28 0.28 3 -10 1 0.12 0.26 4 -10 1 1.03 0.30 7 9 -1 0.01 0.22 6 9 -1 -0.37 0.28 5 9 -1 0.22 0.17 4 9 -1 1.51 0.18 3 9 -1 24.45 0.72 -1 -9 1 0.14 0.13 0 -9 1 17.74 0.57 1 -9 1 2.74 0.25 2 -9 1 1.98 0.24 3 -9 1 0.86 0.22 6 8 -1 4.74 0.33 5 8 -1 15.82 0.53 4 8 -1 0.63 0.14 3 8 -1 3.74 0.24 -1 -8 1 8.37 0.33 0 -8 1 2.04 0.19 1 -8 1 2.40 0.22 2 -8 1 2.26 0.22 5 7 -1 11.42 0.42 4 7 -1 34.52 0.90 3 7 -1 50.98 1.24 2 7 -1 0.21 0.10 -1 -7 1 15.05 0.45 0 -7 1 29.91 0.78 1 -7 1 13.79 0.45 3 6 -1 33.64 0.85 2 6 -1 27.23 0.70 -1 -6 1 7.86 0.28 0 -6 1 44.88 1.09 1 -6 1 7.43 0.29 4 5 -1 11.72 10.26 -4 -5 1 40.38 12.37 3 5 -1 36.64 0.90 2 5 -1 10.79 0.33 1 5 -1 0.30 0.07 -1 -5 1 0.53 0.09 0 -5 1 6.74 0.24 -1 5 -1 23.32 4.79 -1 5 -1 14.60 4.36 -2 5 -1 43.53 7.79 2 -5 1 45.22 7.80 5 4 -1 11.09 13.18 -5 -4 1 13.13 13.50 4 4 -1 15.48 10.00 -4 -4 1 -1.97 9.30 3 4 -1 0.22 6.59 -3 -4 1 -8.05 7.40 2 4 -1 40.63 0.96 1 4 -1 25.86 0.63 -1 -4 1 25.65 0.63 0 -4 1 9.92 0.29 -1 4 -1 11.86 3.79 -2 4 -1 -3.01 5.18 2 -4 1 -1.44 4.54 -3 4 -1 70.49 11.48 3 -4 1 45.67 10.25 5 3 -1 29.93 13.90 -5 -3 1 3.81 12.62 4 3 -1 5.36 9.65 -4 -3 1 5.04 9.46 3 3 -1 1.75 6.10 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11 4.75 0.32 4 -2 11 1.27 0.31 4 1 -11 0.00 0.15 3 1 -11 1.65 0.19 2 1 -11 11.70 0.43 1 1 -11 1.01 0.15 0 1 -11 91.23 2.14 1 -1 11 6.25 0.30 2 -1 11 31.01 0.84 3 -1 11 28.81 0.80 4 -1 11 1.47 0.21 2 0 -11 2.04 0.18 1 0 -11 5.05 0.26 0 0 -11 5.02 0.25 1 0 11 18.98 0.55 2 0 11 9.51 0.36 3 0 11 4.97 0.29 4 0 11 1.04 0.17 3 -1 -11 -0.09 0.12 2 -1 -11 0.10 0.10 1 -1 -11 24.84 0.67 0 -1 -11 15.62 0.47 1 1 11 1.03 0.13 2 1 11 1.01 0.14 3 1 11 2.69 0.22 2 -2 -11 0.15 0.11 1 -2 -11 0.32 0.10 0 -2 -11 94.46 2.16 2 2 11 0.94 0.12 3 2 11 17.32 0.50 2 -3 -11 2.65 0.19 1 -3 -11 1.28 0.13 0 -3 -11 19.04 0.51 2 3 11 6.34 0.23 3 3 11 9.01 0.30 1 -4 -11 2.37 0.16 0 -4 -11 0.24 0.07 3 4 11 9.98 0.30 1 -5 -11 8.72 0.28 0 -5 -11 0.18 0.07 3 5 11 2.63 0.14 1 -6 -11 14.03 0.38 4 6 11 14.81 0.39 7 11 11 -0.13 0.14 1 -7 12 1.17 0.31 3 6 -12 4.82 0.44 1 -6 12 -0.19 0.24 2 -6 12 -0.08 0.29 3 -6 12 -0.85 0.31 5 5 -12 1.25 0.49 4 5 -12 1.91 0.30 3 5 -12 0.77 0.26 2 5 -12 1.05 0.25 1 -5 12 0.00 0.22 2 -5 12 4.60 0.39 3 -5 12 3.39 0.35 4 -5 12 5.65 0.47 5 -5 12 0.59 0.33 5 4 -12 -0.39 0.26 4 4 -12 5.51 0.45 3 4 -12 3.86 0.37 2 4 -12 0.11 0.20 1 -4 12 0.23 0.19 2 -4 12 0.30 0.22 3 -4 12 13.18 0.61 4 -4 12 0.96 0.28 5 -4 12 11.64 0.65 6 -4 12 1.35 0.38 6 3 -12 0.76 0.32 5 3 -12 0.72 0.23 4 3 -12 0.26 0.20 3 3 -12 5.66 0.38 2 3 -12 1.54 0.22 1 3 -12 25.83 0.78 1 -3 12 13.73 0.52 2 -3 12 4.90 0.37 3 -3 12 2.41 0.27 4 -3 12 0.81 0.24 5 -3 12 14.44 0.67 6 -3 12 -0.15 0.28 6 2 -12 -0.26 0.24 5 2 -12 -0.57 0.20 4 2 -12 0.32 0.17 3 2 -12 5.36 0.36 2 2 -12 2.70 0.24 1 2 -12 0.87 0.18 1 -2 12 11.38 0.46 2 -2 12 26.69 0.79 4 -2 12 2.86 0.30 5 -2 12 1.38 0.28 5 1 -12 2.00 0.27 4 1 -12 0.25 0.18 3 1 -12 0.24 0.16 2 1 -12 36.47 0.99 1 -1 12 0.63 0.16 2 -1 12 32.92 0.90 3 -1 12 5.85 0.34 4 -1 12 0.53 0.19 5 -1 12 0.13 0.20 4 0 -12 -0.02 0.18 3 0 -12 1.28 0.20 2 0 -12 43.96 1.15 1 0 -12 9.65 0.37 0 0 -12 50.28 1.25 1 0 12 0.14 0.12 2 0 12 3.13 0.25 3 0 12 0.76 0.16 4 0 12 3.01 0.29 2 -1 -12 0.36 0.13 1 -1 -12 21.24 0.61 0 -1 -12 2.70 0.21 2 1 12 2.64 0.21 3 1 12 2.44 0.23 4 1 12 0.05 0.14 3 -2 -12 9.14 0.37 2 -2 -12 2.12 0.19 1 -2 -12 11.94 0.39 0 -2 -12 8.30 0.31 2 2 12 1.72 0.16 3 2 12 3.27 0.23 4 2 12 16.53 0.51 2 -3 -12 0.18 0.11 1 -3 -12 2.17 0.18 0 -3 -12 4.56 0.22 2 3 12 7.10 0.26 3 3 12 16.84 0.48 4 3 12 10.66 0.37 2 -4 -12 0.76 0.13 1 -4 -12 6.07 0.25 0 -4 -12 2.15 0.16 3 4 12 15.90 0.44 4 4 12 11.12 0.36 1 -5 -12 0.19 0.09 0 -5 -12 0.12 0.07 3 5 12 3.10 0.16 4 5 12 0.15 0.09 1 -6 -12 5.98 0.22 4 6 12 3.76 0.17 1 -7 -12 1.05 0.10 1 -6 13 2.25 0.36 2 -6 13 0.37 0.32 3 5 -13 2.01 0.32 2 5 -13 0.95 0.28 1 -5 13 -0.41 0.23 2 -5 13 -0.40 0.26 3 -5 13 2.56 0.37 4 -5 13 0.00 0.33 4 4 -13 -0.18 0.26 3 4 -13 1.94 0.29 2 4 -13 5.93 0.46 1 -4 13 -0.07 0.21 2 -4 13 2.39 0.32 3 -4 13 9.73 0.58 4 -4 13 3.83 0.39 5 -4 13 0.41 0.33 5 3 -13 1.55 0.33 4 3 -13 0.14 0.23 3 3 -13 3.44 0.32 2 3 -13 0.75 0.21 1 3 -13 5.34 0.40 1 -3 13 1.03 0.21 2 -3 13 2.67 0.29 3 -3 13 10.36 0.53 4 -3 13 6.88 0.51 5 -3 13 3.79 0.38 6 -3 13 0.61 0.33 5 2 -13 2.54 0.31 4 2 -13 0.73 0.23 3 2 -13 3.76 0.36 2 2 -13 0.48 0.18 1 2 -13 16.96 0.60 2 -2 13 0.51 0.19 3 -2 13 0.04 0.18 4 -2 13 2.33 0.28 5 -2 13 -0.29 0.23 6 -2 13 0.39 0.29 5 1 -13 0.25 0.23 4 1 -13 0.40 0.21 3 1 -13 3.92 0.35 2 1 -13 0.52 0.16 1 1 -13 19.33 0.63 1 -1 13 15.43 0.53 2 -1 13 0.13 0.16 3 -1 13 2.13 0.25 4 -1 13 4.04 0.35 5 -1 13 0.05 0.22 6 0 -13 0.45 0.29 5 0 -13 -0.27 0.21 4 0 -13 1.68 0.24 3 0 -13 3.02 0.27 2 0 -13 3.16 0.28 2 0 13 -0.17 0.13 3 0 13 17.19 0.57 4 0 13 1.27 0.21 5 0 13 0.25 0.24 5 -1 -13 0.65 0.22 4 -1 -13 0.05 0.19 3 -1 -13 16.70 0.56 2 -1 -13 15.99 0.61 1 -1 -13 16.73 0.53 0 -1 -13 5.42 0.28 2 1 13 2.12 0.19 3 1 13 0.11 0.13 4 1 13 3.99 0.31 5 1 13 0.42 0.18 4 -2 -13 -0.23 0.17 3 -2 -13 3.64 0.29 2 -2 -13 5.67 0.31 1 -2 -13 29.36 0.78 0 -2 -13 0.28 0.12 2 2 13 3.76 0.24 3 2 13 0.96 0.16 4 2 13 5.22 0.30 3 -3 -13 18.11 0.57 2 -3 -13 -0.03 0.12 1 -3 -13 1.52 0.16 0 -3 -13 0.14 0.11 3 3 13 0.92 0.15 4 3 13 2.05 0.19 3 -4 -13 1.01 0.17 2 -4 -13 9.31 0.35 1 -4 -13 0.03 0.10 0 -4 -13 0.08 0.10 3 4 13 0.39 0.11 4 4 13 10.93 0.36 2 -5 -13 1.16 0.15 1 -5 -13 4.06 0.22 4 5 13 24.17 0.62 2 -6 -13 0.11 0.13 1 -6 -13 1.56 0.13 4 6 13 0.08 0.09 5 6 13 1.56 0.15 2 -7 -13 0.82 0.14 1 -7 -13 0.70 0.10 5 7 13 0.50 0.10 2 -8 -13 1.11 0.14 2 -5 14 2.17 0.37 3 4 -14 0.47 0.30 2 4 -14 0.89 0.26 2 -4 14 2.26 0.33 3 -4 14 0.99 0.34 4 -4 14 0.71 0.33 4 3 -14 7.47 0.56 3 3 -14 0.03 0.25 2 3 -14 1.22 0.26 2 -3 14 2.62 0.31 3 -3 14 7.83 0.53 4 -3 14 1.85 0.35 5 -3 14 1.86 0.34 4 2 -14 5.47 0.48 3 2 -14 -0.23 0.20 2 2 -14 1.67 0.26 1 2 -14 3.49 0.31 2 -2 14 0.19 0.21 3 -2 14 2.74 0.29 4 -2 14 14.83 0.65 5 -2 14 2.25 0.34 6 -2 14 1.54 0.39 5 1 -14 0.13 0.27 4 1 -14 1.62 0.26 3 1 -14 1.45 0.24 2 1 -14 1.12 0.22 1 1 -14 0.82 0.19 3 -1 14 0.05 0.19 4 -1 14 2.90 0.31 5 -1 14 0.85 0.26 6 -1 14 0.98 0.30 5 0 -14 0.85 0.26 4 0 -14 1.02 0.25 3 0 -14 0.08 0.19 2 0 -14 14.90 0.55 1 0 -14 0.22 0.17 2 0 14 1.99 0.23 3 0 14 1.82 0.23 5 0 14 2.62 0.31 6 0 14 -0.42 0.22 5 -1 -14 0.44 0.26 4 -1 -14 2.04 0.24 3 -1 -14 -0.08 0.18 2 -1 -14 -0.23 0.15 2 1 14 1.20 0.18 3 1 14 1.11 0.19 4 1 14 2.40 0.24 5 1 14 3.90 0.32 5 -2 -14 1.66 0.30 4 -2 -14 2.41 0.27 3 -2 -14 6.79 0.38 1 -2 -14 0.64 0.15 2 2 14 0.99 0.16 3 2 14 13.76 0.48 4 2 14 3.21 0.29 5 2 14 2.15 0.25 4 -3 -14 10.97 0.49 3 -3 -14 1.15 0.20 2 -3 -14 10.66 0.41 1 -3 -14 6.59 0.30 3 3 14 0.16 0.13 4 3 14 0.34 0.14 5 3 14 0.52 0.17 4 -4 -14 1.43 0.23 3 -4 -14 0.93 0.19 2 -4 -14 -0.32 0.13 1 -4 -14 1.85 0.17 3 4 14 2.52 0.18 4 4 14 28.38 0.75 5 4 14 0.17 0.15 3 -5 -14 1.01 0.20 2 -5 -14 2.72 0.25 1 -5 -14 0.07 0.12 4 5 14 1.92 0.16 5 5 14 4.42 0.27 3 -6 -14 1.85 0.22 2 -6 -14 0.45 0.15 1 -6 -14 0.39 0.11 4 6 14 0.23 0.10 5 6 14 2.34 0.21 3 -7 -14 0.33 0.18 2 -7 -14 0.00 0.13 1 -7 -14 0.18 0.10 5 7 14 0.01 0.10 2 -8 -14 1.04 0.15 6 8 14 0.03 0.11 2 -4 15 0.05 0.30 3 -4 15 0.41 0.37 3 3 -15 1.46 0.33 2 3 -15 -0.23 0.29 2 -3 15 1.58 0.31 3 -3 15 2.04 0.34 4 -3 15 -0.01 0.32 3 2 -15 2.09 0.32 2 2 -15 0.03 0.24 2 -2 15 0.10 0.23 3 -2 15 2.97 0.33 4 -2 15 -0.05 0.26 5 -2 15 2.47 0.39 4 1 -15 4.19 0.38 3 1 -15 0.61 0.23 2 1 -15 1.28 0.25 1 1 -15 25.24 0.80 2 -1 15 4.57 0.39 3 -1 15 0.76 0.24 4 -1 15 9.17 0.53 5 -1 15 0.65 0.29 6 -1 15 1.44 0.32 4 0 -15 0.63 0.26 3 0 -15 4.15 0.40 2 0 -15 1.44 0.23 1 0 -15 12.05 0.50 2 0 15 2.01 0.25 3 0 15 -0.04 0.19 4 0 15 2.81 0.31 5 0 15 4.70 0.44 6 0 15 0.81 0.30 7 0 15 1.97 0.36 4 -1 -15 4.85 0.45 3 -1 -15 0.46 0.21 2 -1 -15 10.41 0.46 1 -1 -15 3.41 0.29 2 1 15 2.75 0.25 3 1 15 -0.07 0.19 4 1 15 0.90 0.23 5 1 15 4.05 0.34 6 1 15 0.96 0.30 4 -2 -15 0.40 0.24 3 -2 -15 7.46 0.43 2 -2 -15 3.28 0.31 3 2 15 9.26 0.41 4 2 15 3.37 0.32 5 2 15 1.57 0.23 6 2 15 0.77 0.26 4 -3 -15 -0.49 0.22 3 -3 -15 0.59 0.20 1 -3 -15 6.78 0.34 3 3 15 5.77 0.32 4 3 15 3.43 0.30 5 3 15 3.32 0.32 6 3 15 12.19 0.54 4 -4 -15 4.02 0.33 3 -4 -15 6.53 0.39 2 -4 -15 0.64 0.16 1 -4 -15 3.32 0.24 4 4 15 4.47 0.29 6 4 15 0.02 0.19 3 -5 -15 11.41 0.55 2 -5 -15 0.23 0.16 1 -5 -15 -0.16 0.12 4 5 15 3.42 0.24 5 5 15 -0.05 0.15 6 5 15 2.14 0.24 3 -6 -15 2.34 0.24 2 -6 -15 0.25 0.16 1 -6 -15 -0.10 0.13 5 6 15 4.52 0.26 6 6 15 0.61 0.18 2 -7 -15 0.25 0.15 5 7 15 9.81 0.31 6 7 15 0.12 0.15 2 -8 -15 0.67 0.14 2 -3 16 1.64 0.36 3 -3 16 0.62 0.35 2 2 -16 2.76 0.35 2 -2 16 5.17 0.48 3 -2 16 1.60 0.33 4 -2 16 0.42 0.33 3 1 -16 0.90 0.28 2 1 -16 0.89 0.29 2 -1 16 1.45 0.27 3 -1 16 0.53 0.28 4 -1 16 3.00 0.36 5 -1 16 2.04 0.37 3 0 -16 0.49 0.26 2 0 -16 0.27 0.24 1 0 -16 13.23 0.55 3 0 16 0.20 0.22 4 0 16 2.73 0.34 5 0 16 2.18 0.33 6 0 16 0.50 0.33 3 -1 -16 -0.32 0.23 2 -1 -16 0.25 0.21 1 -1 -16 5.28 0.38 3 1 16 6.44 0.63 4 1 16 2.24 0.29 5 1 16 -0.38 0.24 6 1 16 0.46 0.30 3 -2 -16 1.88 0.27 2 -2 -16 4.23 0.36 1 -2 -16 11.40 0.48 3 2 16 1.45 0.23 4 2 16 -0.13 0.21 5 2 16 7.97 0.56 6 2 16 0.10 0.26 7 2 16 0.95 0.34 3 -3 -16 2.35 0.30 2 -3 -16 0.17 0.19 1 -3 -16 0.94 0.23 3 3 16 0.30 0.17 4 3 16 0.03 0.18 5 3 16 6.25 0.42 7 3 16 0.31 0.27 3 -4 -16 -0.39 0.21 2 -4 -16 3.00 0.45 1 -4 -16 3.14 0.29 4 4 16 13.11 0.47 5 4 16 7.52 0.40 6 4 16 0.45 0.23 7 4 16 19.04 0.70 3 -5 -16 1.46 0.24 2 -5 -16 0.50 0.19 1 -5 -16 0.39 0.16 4 5 16 0.23 0.14 5 5 16 4.97 0.32 6 5 16 0.13 0.21 7 5 16 -0.18 0.22 2 -6 -16 -0.14 0.17 1 -6 -16 -0.06 0.14 5 6 16 0.18 0.15 6 6 16 0.26 0.17 7 6 16 1.01 0.25 2 -7 -16 0.20 0.16 6 7 16 -0.36 0.15 7 7 16 0.17 0.22 7 8 16 2.52 0.23 3 -1 17 0.24 0.30 4 -1 17 0.49 0.33 2 0 -17 0.21 0.28 3 0 17 0.24 0.28 4 0 17 0.01 0.29 5 0 17 2.92 0.39 2 -1 -17 2.29 0.31 3 1 17 1.68 0.27 4 1 17 0.21 0.25 5 1 17 0.73 0.30 6 1 17 -0.02 0.31 2 -2 -17 0.25 0.24 1 -2 -17 -0.10 0.20 3 2 17 0.63 0.22 4 2 17 0.34 0.28 5 2 17 7.98 0.52 6 2 17 0.36 0.29 2 -3 -17 0.24 0.24 1 -3 -17 0.57 0.20 4 3 17 2.85 0.28 5 3 17 2.68 0.31 6 3 17 12.76 0.61 2 -4 -17 3.67 0.30 1 -4 -17 0.56 0.20 4 4 17 -0.24 0.18 5 4 17 7.59 0.44 6 4 17 4.53 0.44 7 4 17 -0.51 0.29 2 -5 -17 0.34 0.23 5 5 17 4.10 0.36 6 5 17 7.60 0.45 7 5 17 0.33 0.27 5 6 17 0.63 0.19 6 6 17 2.78 0.27 7 6 17 0.01 0.27 6 7 17 1.57 0.22 7 7 17 1.80 0.26 3 0 18 7.23 0.56 4 1 18 0.29 0.29 4 2 18 -0.31 0.27 5 2 18 0.45 0.30 4 3 18 0.29 0.24 5 3 18 0.31 0.28 5 4 18 -0.17 0.24 6 4 18 6.47 0.51 5 5 18 0.38 0.24 6 5 18 5.73 0.48 6 6 18 1.86 0.27 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 80014 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 S7 S 0.3764(5) 1.0769(6) 0.08126(16) 0.0371(9) Uani 0.705(6) 1 d . . P A 1 B8' B 0.358(5) 1.083(7) 0.098(2) 0.0371(9) Uani 0.295(6) 1 d D . P A 2 H8' H 0.406605 1.139877 0.028458 0.045 Uiso 0.295(6) 1 calc R U P A 2 S7' S 0.260(4) 0.9624(17) 0.0804(10) 0.038(2) Uani 0.295(6) 1 d . . P A 2 B8 B 0.241(9) 0.969(3) 0.096(2) 0.038(2) Uani 0.705(6) 1 d D . P A 1 H8 H 0.227860 0.968977 0.026141 0.045 Uiso 0.705(6) 1 calc R U P A 1 N1 N 0.8151(9) 0.6436(4) 0.1774(2) 0.044(2) Uani 1 1 d . . . . . N2 N 1.2398(12) 0.5851(5) -0.0099(3) 0.050(3) Uani 1 1 d . . . . . N3 N 0.7067(8) 0.6514(4) 0.3419(2) 0.038(2) Uani 1 1 d . . . . . N4 N 0.8354(10) 0.6225(5) 0.5881(3) 0.049(3) Uani 1 1 d . . . . . B1 B 0.1979(13) 0.9924(6) 0.2767(3) 0.043(3) Uani 1 1 d . . . . . H1 H 0.087(13) 1.030(6) 0.333(3) 0.052 Uiso 1 1 d . U . . . B2 B 0.3298(12) 1.0964(6) 0.2098(3) 0.041(3) Uani 1 1 d D . . . . H2 H 0.337(12) 1.201(5) 0.220(3) 0.049 Uiso 1 1 d . U . . . B3 B 0.1614(13) 1.0826(6) 0.1646(4) 0.040(3) Uani 1 1 d D . . . . H3 H 0.107(13) 1.173(6) 0.146(3) 0.048 Uiso 1 1 d . U . . . B4 B 0.1453(13) 0.9140(6) 0.2097(3) 0.043(3) Uani 1 1 d D . . . . H4 H 0.026151 0.889280 0.224739 0.052 Uiso 1 1 calc R U . A 1 B5 B 0.3021(13) 0.8231(6) 0.2796(3) 0.046(3) Uani 1 1 d . . . . . H5 H 0.262(13) 0.746(6) 0.350(3) 0.055 Uiso 1 1 d . U . . . B6 B 0.4120(12) 0.9340(6) 0.2781(3) 0.041(3) Uani 1 1 d . . . . . H6 H 0.486(12) 0.919(5) 0.334(3) 0.050 Uiso 1 1 d . U . . . B9 B 0.3335(12) 0.7996(6) 0.1672(3) 0.039(3) Uani 1 1 d D . . . . H9 H 0.334(12) 0.703(5) 0.158(3) 0.046 Uiso 1 1 d . U . . . B10 B 0.5001(11) 0.8117(5) 0.2146(3) 0.035(3) Uani 1 1 d D . . . . H10 H 0.465(6) 0.832(8) 0.138(2) 0.042 Uiso 0.705(6) 1 d D U P A 1 H10' H 0.56(3) 0.882(8) 0.142(6) 0.042 Uiso 0.295(6) 1 d D U P A 2 B11 B 0.5173(12) 0.9852(5) 0.1688(4) 0.031(3) Uani 1 1 d D . . . . H11 H 0.632(12) 1.022(5) 0.160(3) 0.038 Uiso 1 1 d . U . . . B12 B 0.6518(12) 0.6642(5) 0.2479(3) 0.041(3) Uani 1 1 d . . . . . H12 H 0.584(13) 0.575(6) 0.265(3) 0.049 Uiso 1 1 d . U . . . C1 C 0.8713(11) 0.7474(5) 0.1190(3) 0.043(3) Uani 1 1 d . . . . . H1A H 0.809708 0.835908 0.120903 0.052 Uiso 1 1 calc R U . . . C2 C 1.0101(11) 0.7330(4) 0.0581(3) 0.043(3) Uani 1 1 d . . . . . H2A H 1.043179 0.810410 0.019929 0.051 Uiso 1 1 calc R U . . . C3 C 1.1065(12) 0.6035(5) 0.0507(3) 0.040(3) Uani 1 1 d . . . . . C4 C 1.0444(13) 0.4955(5) 0.1131(4) 0.042(3) Uani 1 1 d . . . . . H4A H 1.102364 0.405626 0.113011 0.050 Uiso 1 1 calc R U . . . C5 C 0.9041(12) 0.5189(5) 0.1724(4) 0.045(3) Uani 1 1 d . . . . . H5A H 0.867120 0.444140 0.212055 0.055 Uiso 1 1 calc R U . . . C6 C 1.2981(14) 0.7030(6) -0.0704(3) 0.062(4) Uani 1 1 d . . . . . H6A H 1.319110 0.751141 -0.032969 0.093 Uiso 1 1 calc R U . . . H6B H 1.215624 0.763203 -0.107749 0.093 Uiso 1 1 calc R U . . . H6C H 1.398093 0.672213 -0.110328 0.093 Uiso 1 1 calc R U . . . C7 C 1.334(2) 0.4493(8) -0.0179(7) 0.084(6) Uani 1 1 d . . . . . H7A H 1.263058 0.402478 -0.026550 0.126 Uiso 1 1 calc R U . . . H7B H 1.381055 0.398944 0.037951 0.126 Uiso 1 1 calc R U . . . H7C H 1.420937 0.456474 -0.070350 0.126 Uiso 1 1 calc R U . . . C8 C 0.6774(9) 0.5542(5) 0.4178(3) 0.036(2) Uani 1 1 d . . . . . H8A H 0.624367 0.492524 0.414815 0.043 Uiso 1 1 calc R U . . . C9 C 0.7215(11) 0.5415(5) 0.4989(3) 0.051(3) Uani 1 1 d . . . . . H9A H 0.699045 0.471044 0.550478 0.061 Uiso 1 1 calc R U . . . C10 C 0.7984(10) 0.6295(5) 0.5076(3) 0.039(3) Uani 1 1 d . . . . . C11 C 0.8323(11) 0.7280(6) 0.4263(3) 0.042(3) Uani 1 1 d . . . . . H11A H 0.888160 0.789360 0.426749 0.051 Uiso 1 1 calc R U . . . C12 C 0.7859(11) 0.7353(5) 0.3483(3) 0.050(3) Uani 1 1 d . . . . . H12A H 0.810067 0.802922 0.295198 0.060 Uiso 1 1 calc R U . . . C13 C 0.9219(16) 0.7112(7) 0.5953(4) 0.062(4) Uani 1 1 d . . . . . H13A H 1.021541 0.705929 0.550819 0.094 Uiso 1 1 calc R U . . . H13B H 0.948732 0.683849 0.657105 0.094 Uiso 1 1 calc R U . . . H13C H 0.853695 0.803590 0.582986 0.094 Uiso 1 1 calc R U . . . C14 C 0.7909(13) 0.5232(6) 0.6720(3) 0.065(4) Uani 1 1 d . . . . . H14A H 0.861258 0.433802 0.670044 0.098 Uiso 1 1 calc R U . . . H14B H 0.678120 0.523440 0.676672 0.098 Uiso 1 1 calc R U . . . H14C H 0.803606 0.546263 0.725078 0.098 Uiso 1 1 calc R U . . . O1 O 0.620(2) 0.2977(8) 0.3878(5) 0.048(2) Uani 0.519(11) 1 d . U P B 1 C15 C 0.638(3) 0.2028(13) 0.4697(8) 0.048(2) Uani 0.519(11) 1 d . U P B 1 H15A H 0.531494 0.187398 0.502349 0.058 Uiso 0.519(11) 1 calc R U P B 1 H15B H 0.684184 0.232463 0.508892 0.058 Uiso 0.519(11) 1 calc R U P B 1 C16 C 0.757(4) 0.0676(13) 0.4460(8) 0.059(3) Uani 0.519(11) 1 d . U P B 1 H16A H 0.871817 0.062052 0.444709 0.071 Uiso 0.519(11) 1 calc R U P B 1 H16B H 0.729534 -0.013871 0.489353 0.071 Uiso 0.519(11) 1 calc R U P B 1 C17 C 0.719(4) 0.0903(17) 0.3479(12) 0.077(4) Uani 0.519(11) 1 d . U P B 1 H17A H 0.820269 0.068737 0.304841 0.093 Uiso 0.519(11) 1 calc R U P B 1 H17B H 0.649106 0.034245 0.349628 0.093 Uiso 0.519(11) 1 calc R U P B 1 C18 C 0.636(3) 0.2330(16) 0.3216(9) 0.047(3) Uani 0.519(11) 1 d . U P B 1 H18A H 0.697555 0.277007 0.264331 0.056 Uiso 0.519(11) 1 calc R U P B 1 H18B H 0.527785 0.242860 0.309328 0.056 Uiso 0.519(11) 1 calc R U P B 1 O1' O 0.737(2) 0.2717(10) 0.3798(6) 0.048(2) Uani 0.481(11) 1 d . U P B 2 C15' C 0.722(3) 0.1645(15) 0.4621(8) 0.048(2) Uani 0.481(11) 1 d . U P B 2 H15C H 0.829807 0.104133 0.473443 0.058 Uiso 0.481(11) 1 calc R U P B 2 H15D H 0.670511 0.201622 0.515471 0.058 Uiso 0.481(11) 1 calc R U P B 2 C16' C 0.626(4) 0.0948(15) 0.4477(8) 0.059(3) Uani 0.481(11) 1 d . U P B 2 H16C H 0.513553 0.122849 0.478374 0.071 Uiso 0.481(11) 1 calc R U P B 2 H16D H 0.668302 -0.002984 0.473034 0.071 Uiso 0.481(11) 1 calc R U P B 2 C17' C 0.630(5) 0.126(2) 0.3484(12) 0.077(4) Uani 0.481(11) 1 d . U P B 2 H17C H 0.519482 0.156731 0.332999 0.093 Uiso 0.481(11) 1 calc R U P B 2 H17D H 0.691066 0.046675 0.325047 0.093 Uiso 0.481(11) 1 calc R U P B 2 C18' C 0.713(3) 0.2346(17) 0.3107(10) 0.047(3) Uani 0.481(11) 1 d . U P B 2 H18C H 0.818712 0.202846 0.273873 0.056 Uiso 0.481(11) 1 calc R U P B 2 H18D H 0.647087 0.312426 0.270406 0.056 Uiso 0.481(11) 1 calc R U P B 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 S7 0.058(3) 0.0254(10) 0.0208(15) -0.0018(13) -0.0037(9) -0.0080(13) B8' 0.058(3) 0.0254(10) 0.0208(15) -0.0018(13) -0.0037(9) -0.0080(13) S7' 0.054(11) 0.032(2) 0.025(6) -0.012(3) -0.008(5) -0.003(4) B8 0.054(11) 0.032(2) 0.025(6) -0.012(3) -0.008(5) -0.003(4) N1 0.085(9) 0.0211(18) 0.0262(19) 0.0010(17) -0.021(2) -0.013(3) N2 0.041(12) 0.053(3) 0.060(3) -0.029(2) -0.029(3) 0.014(4) N3 0.069(8) 0.0235(17) 0.0254(18) -0.0016(16) -0.015(2) -0.018(3) N4 0.076(10) 0.044(2) 0.036(2) -0.012(2) -0.022(3) -0.016(3) B1 0.068(13) 0.044(3) 0.024(3) -0.013(2) -0.001(3) -0.025(5) B2 0.068(12) 0.028(3) 0.029(3) -0.011(2) -0.006(3) -0.015(4) B3 0.045(12) 0.038(3) 0.032(3) -0.013(2) 0.002(3) -0.007(4) B4 0.067(12) 0.038(3) 0.029(3) -0.007(2) -0.007(3) -0.018(4) B5 0.076(12) 0.043(3) 0.022(3) 0.000(2) -0.009(3) -0.028(5) B6 0.069(12) 0.033(3) 0.022(2) -0.005(2) -0.008(3) -0.014(4) B9 0.068(11) 0.032(3) 0.021(2) -0.006(2) -0.012(3) -0.017(4) B10 0.067(11) 0.024(2) 0.019(2) -0.003(2) -0.014(3) -0.014(4) B11 0.033(11) 0.025(2) 0.039(3) -0.010(2) -0.005(3) -0.009(4) B12 0.076(11) 0.023(2) 0.025(3) 0.000(2) -0.016(3) -0.018(4) C1 0.081(10) 0.021(2) 0.022(2) -0.0024(19) -0.008(2) -0.009(3) C2 0.061(10) 0.025(2) 0.030(2) -0.0012(19) -0.012(3) 0.003(3) C3 0.055(12) 0.032(2) 0.036(3) -0.013(2) -0.027(3) 0.004(4) C4 0.044(12) 0.029(2) 0.061(4) -0.011(3) -0.039(4) 0.003(4) C5 0.073(12) 0.021(2) 0.047(3) 0.001(2) -0.035(3) -0.010(4) C6 0.068(13) 0.066(4) 0.039(3) -0.014(3) -0.019(3) 0.010(5) C7 0.08(2) 0.070(4) 0.115(6) -0.057(4) -0.047(7) 0.011(6) C8 0.050(9) 0.030(2) 0.030(2) -0.0012(19) -0.008(2) -0.019(3) C9 0.100(10) 0.034(2) 0.021(2) 0.002(2) -0.013(2) -0.027(4) C10 0.056(10) 0.030(2) 0.030(2) -0.012(2) -0.011(2) -0.004(3) C11 0.051(11) 0.048(3) 0.039(3) -0.016(2) -0.003(3) -0.026(4) C12 0.090(11) 0.043(3) 0.025(2) -0.003(2) -0.006(2) -0.036(4) C13 0.080(15) 0.068(4) 0.055(3) -0.023(3) -0.027(4) -0.021(5) C14 0.111(14) 0.060(3) 0.032(3) -0.001(3) -0.029(3) -0.030(5) O1 0.051(5) 0.045(3) 0.048(2) -0.010(2) -0.009(3) -0.015(3) C15 0.048(5) 0.050(4) 0.041(3) -0.010(3) -0.009(3) -0.005(3) C16 0.060(5) 0.057(4) 0.060(3) -0.012(3) -0.007(3) -0.018(4) C17 0.080(6) 0.080(4) 0.079(4) -0.027(3) -0.016(4) -0.022(4) C18 0.049(5) 0.053(3) 0.044(3) -0.016(2) -0.011(4) -0.015(3) O1' 0.051(5) 0.045(3) 0.048(2) -0.010(2) -0.009(3) -0.015(3) C15' 0.048(5) 0.050(4) 0.041(3) -0.010(3) -0.009(3) -0.005(3) C16' 0.060(5) 0.057(4) 0.060(3) -0.012(3) -0.007(3) -0.018(4) C17' 0.080(6) 0.080(4) 0.079(4) -0.027(3) -0.016(4) -0.022(4) C18' 0.049(5) 0.053(3) 0.044(3) -0.016(2) -0.011(4) -0.015(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' O O 0.0106 0.0060 '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 B8 S7 B11 107(2) B8 S7 B2 98.7(9) B11 S7 B2 55.5(4) B8 S7 B3 53.8(9) B11 S7 B3 99.6(3) B2 S7 B3 54.8(4) B2 B8' B3 62.9(9) B2 B8' B11 60.8(14) B3 B8' B11 110(2) B2 B8' S7' 116(2) B3 B8' S7' 65.6(16) B11 B8' S7' 109(4) B2 B8' H8' 135.1 B3 B8' H8' 135.9 B11 B8' H8' 112.8 S7' B8' H8' 107.8 B9 S7' B8' 104(2) B9 S7' B3 99.0(8) B8' S7' B3 54.9(11) B9 S7' B4 56.6(5) B8' S7' B4 96.6(12) B3 S7' B4 52.7(3) B3 B8 B4 60.5(7) B3 B8 S7 67.8(16) B4 B8 S7 115(3) B3 B8 B9 109(2) B4 B8 B9 60.9(13) S7 B8 B9 107(4) B3 B8 H8 135.7 B4 B8 H8 136.3 S7 B8 H8 108.1 B9 B8 H8 113.8 C5 N1 C1 116.6(6) C5 N1 B12 120.6(4) C1 N1 B12 122.8(5) C3 N2 C7 121.4(7) C3 N2 C6 119.7(6) C7 N2 C6 118.9(9) C8 N3 C12 117.1(4) C8 N3 B12 121.0(4) C12 N3 B12 121.9(4) C10 N4 C13 121.5(4) C10 N4 C14 121.0(6) C13 N4 C14 117.4(4) B4 B1 B3 60.8(3) B4 B1 B5 61.6(4) B3 B1 B5 109.9(4) B4 B1 B2 111.6(4) B3 B1 B2 62.9(4) B5 B1 B2 108.4(6) B4 B1 B6 109.4(6) B3 B1 B6 109.5(5) B5 B1 B6 59.3(5) B2 B1 B6 59.2(4) B4 B1 H1 113(4) B3 B1 H1 111(3) B5 B1 H1 126(2) B2 B1 H1 121(3) B6 B1 H1 131(4) B8' B2 B6 107(2) B8' B2 B1 105.7(17) B6 B2 B1 60.4(4) B8' B2 B11 61.8(19) B6 B2 B11 58.0(4) B1 B2 B11 106.9(4) B8' B2 B3 59.6(13) B6 B2 B3 106.4(5) B1 B2 B3 57.8(4) B11 B2 B3 108.7(5) B6 B2 S7 105.2(4) B1 B2 S7 107.5(4) B11 B2 S7 58.8(3) B3 B2 S7 62.7(3) B8' B2 H2 118(3) B6 B2 H2 124(3) B1 B2 H2 128(4) B11 B2 H2 118(5) B3 B2 H2 124(4) S7 B2 H2 118(2) B8 B3 B1 107.5(18) B8 B3 B4 60.2(9) B1 B3 B4 59.5(3) B1 B3 B8' 105.3(18) B4 B3 B8' 109(2) B8 B3 B2 109(3) B1 B3 B2 59.4(4) B4 B3 B2 107.8(5) B8' B3 B2 57.5(12) B1 B3 S7' 109.8(9) B4 B3 S7' 63.9(6) B8' B3 S7' 59(2) B2 B3 S7' 107.0(13) B8 B3 S7 58(2) B1 B3 S7 108.5(6) B4 B3 S7 107.1(5) B2 B3 S7 62.5(4) B8 B3 H3 127(4) B1 B3 H3 126(3) B4 B3 H3 147(6) B8' B3 H3 101(6) B2 B3 H3 100(5) S7' B3 H3 124(3) S7 B3 H3 102(5) B1 B4 B8 107.1(19) B1 B4 B3 59.8(3) B8 B4 B3 59.3(9) B1 B4 B5 59.5(4) B8 B4 B5 108(3) B3 B4 B5 107.4(6) B1 B4 B9 107.3(7) B8 B4 B9 62.0(18) B3 B4 B9 109.1(6) B5 B4 B9 58.9(4) B1 B4 S7' 109.6(10) B3 B4 S7' 63.4(5) B5 B4 S7' 106.0(12) B9 B4 S7' 58.3(8) B1 B4 H4 122.6 B8 B4 H4 121.5 B3 B4 H4 121.7 B5 B4 H4 122.5 B9 B4 H4 121.0 B6 B5 B1 61.1(5) B6 B5 B10 60.2(4) B1 B5 B10 110.7(5) B6 B5 B9 109.5(4) B1 B5 B9 109.2(4) B10 B5 B9 62.3(4) B6 B5 B4 108.8(4) B1 B5 B4 58.9(4) B10 B5 B4 112.3(4) B9 B5 B4 61.8(4) B6 B5 H5 121(4) B1 B5 H5 112(4) B10 B5 H5 127(5) B9 B5 H5 126(3) B4 B5 H5 115(5) B11 B6 B5 110.5(5) B11 B6 B2 62.4(4) B5 B6 B2 109.6(6) B11 B6 B10 62.7(3) B5 B6 B10 60.5(4) B2 B6 B10 113.2(4) B11 B6 B1 110.3(5) B5 B6 B1 59.6(5) B2 B6 B1 60.4(5) B10 B6 B1 109.8(5) B11 B6 H6 112(4) B5 B6 H6 124(3) B2 B6 H6 121(3) B10 B6 H6 112(4) B1 B6 H6 131(4) B5 B9 B4 59.3(4) B5 B9 B10 58.5(4) B4 B9 B10 107.2(4) B5 B9 B8 104.2(10) B4 B9 B8 57.0(10) B10 B9 B8 109(2) B5 B9 S7' 111.8(6) B4 B9 S7' 65.2(6) B10 B9 S7' 109.4(11) B5 B9 H9 121(2) B4 B9 H9 122(5) B10 B9 H9 120(5) B8 B9 H9 125(4) S7' B9 H9 121(3) B5 B9 H10 98(2) B4 B9 H10 123(4) B10 B9 H10 42.0(14) B8 B9 H10 86(4) H9 B9 H10 115(6) B12 B10 B6 124.3(4) B12 B10 B5 117.7(4) B6 B10 B5 59.3(4) B12 B10 B11 128.5(6) B6 B10 B11 57.7(3) B5 B10 B11 105.5(5) B12 B10 B9 117.8(4) B6 B10 B9 106.2(6) B5 B10 B9 59.2(4) B11 B10 B9 107.4(4) B12 B10 H10 115(4) B6 B10 H10 121(4) B5 B10 H10 99(2) B11 B10 H10 83(3) B9 B10 H10 42.5(15) B12 B10 H10' 108(10) B6 B10 H10' 100.3(18) B5 B10 H10' 134(10) B11 B10 H10' 42.7(15) B9 B10 H10' 94(10) B6 B11 B2 59.6(4) B6 B11 B10 59.6(3) B2 B11 B10 108.5(5) B6 B11 B8' 104.6(11) B2 B11 B8' 57.4(11) B10 B11 B8' 109(2) B6 B11 S7 111.9(6) B2 B11 S7 65.7(4) B10 B11 S7 108.3(5) B6 B11 H10' 101.8(18) B2 B11 H10' 137(10) B10 B11 H10' 42.4(15) B8' B11 H10' 97(10) B6 B11 H11 119(3) B2 B11 H11 114(4) B10 B11 H11 127(4) B8' B11 H11 121(3) S7 B11 H11 118(3) H10' B11 H11 110(10) N1 B12 N3 105.0(6) N1 B12 B10 116.3(3) N3 B12 B10 112.9(5) N1 B12 H12 113(4) N3 B12 H12 105(3) B10 B12 H12 104(4) N1 C1 C2 124.2(5) N1 C1 H1A 117.9 C2 C1 H1A 117.9 C1 C2 C3 120.7(5) C1 C2 H2A 119.6 C3 C2 H2A 119.6 N2 C3 C2 122.7(5) N2 C3 C4 123.3(6) C2 C3 C4 113.9(7) C5 C4 C3 121.5(6) C5 C4 H4A 119.2 C3 C4 H4A 119.2 N1 C5 C4 123.0(5) N1 C5 H5A 118.5 C4 C5 H5A 118.5 N2 C6 H6A 109.5 N2 C6 H6B 109.5 H6A C6 H6B 109.5 N2 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 N2 C7 H7A 109.5 N2 C7 H7B 109.5 H7A C7 H7B 109.5 N2 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 N3 C8 C9 122.3(5) N3 C8 H8A 118.9 C9 C8 H8A 118.9 C8 C9 C10 121.4(4) C8 C9 H9A 119.3 C10 C9 H9A 119.3 N4 C10 C9 122.1(4) N4 C10 C11 122.6(5) C9 C10 C11 115.3(4) C12 C11 C10 120.5(5) C12 C11 H11A 119.7 C10 C11 H11A 119.7 C11 C12 N3 123.4(4) C11 C12 H12A 118.3 N3 C12 H12A 118.3 N4 C13 H13A 109.5 N4 C13 H13B 109.5 H13A C13 H13B 109.5 N4 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 N4 C14 H14A 109.5 N4 C14 H14B 109.5 H14A C14 H14B 109.5 N4 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C15 O1 C18 108.4(10) O1 C15 C16 106.4(10) O1 C15 H15A 110.5 C16 C15 H15A 110.5 O1 C15 H15B 110.5 C16 C15 H15B 110.5 H15A C15 H15B 108.6 C17 C16 C15 99.5(15) C17 C16 H16A 111.9 C15 C16 H16A 111.9 C17 C16 H16B 111.9 C15 C16 H16B 111.9 H16A C16 H16B 109.6 C18 C17 C16 103.9(14) C18 C17 H17A 111.0 C16 C17 H17A 111.0 C18 C17 H17B 111.0 C16 C17 H17B 111.0 H17A C17 H17B 109.0 O1 C18 C17 113.0(14) O1 C18 H18A 109.0 C17 C18 H18A 109.0 O1 C18 H18B 109.0 C17 C18 H18B 109.0 H18A C18 H18B 107.8 C18' O1' C15' 107.8(11) C16' C15' O1' 106.2(14) C16' C15' H15C 110.5 O1' C15' H15C 110.5 C16' C15' H15D 110.5 O1' C15' H15D 110.5 H15C C15' H15D 108.7 C15' C16' C17' 107.7(17) C15' C16' H16C 110.2 C17' C16' H16C 110.2 C15' C16' H16D 110.2 C17' C16' H16D 110.2 H16C C16' H16D 108.5 C16' C17' C18' 103.6(19) C16' C17' H17C 111.0 C18' C17' H17C 111.0 C16' C17' H17D 111.0 C18' C17' H17D 111.0 H17C C17' H17D 109.0 O1' C18' C17' 109.2(13) O1' C18' H18C 109.8 C17' C18' H18C 109.8 O1' C18' H18D 109.8 C17' C18' H18D 109.8 H18C C18' H18D 108.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S7 B8 1.86(6) S7 B11 1.893(9) S7 B2 2.018(6) S7 B3 2.022(10) B8' B2 1.76(3) B8' B3 1.80(3) B8' B11 1.84(6) B8' S7' 1.90(6) B8' H8' 1.1200 S7' B9 1.89(2) S7' B3 2.005(14) S7' B4 2.015(13) B8 B3 1.76(2) B8 B4 1.78(2) B8 B9 1.87(5) B8 H8 1.1200 N1 C5 1.352(8) N1 C1 1.356(7) N1 B12 1.591(10) N2 C3 1.325(12) N2 C7 1.476(10) N2 C6 1.490(10) N3 C8 1.350(5) N3 C12 1.354(8) N3 B12 1.607(7) N4 C10 1.349(7) N4 C13 1.451(9) N4 C14 1.470(7) B1 B4 1.760(9) B1 B3 1.766(7) B1 B5 1.771(11) B1 B2 1.796(10) B1 B6 1.797(14) B1 H1 1.21(8) B2 B6 1.776(8) B2 B11 1.824(12) B2 B3 1.858(14) B2 H2 1.22(6) B3 B4 1.783(8) B3 H3 0.93(7) B4 B5 1.807(12) B4 B9 1.853(12) B4 H4 1.1200 B5 B6 1.764(11) B5 B10 1.786(13) B5 B9 1.799(8) B5 H5 1.21(5) B6 B11 1.747(9) B6 B10 1.781(9) B6 H6 1.15(8) B9 B10 1.855(12) B9 H9 1.10(6) B9 H10 1.26(3) B10 B12 1.757(10) B10 B11 1.836(7) B10 H10 1.25(3) B10 H10' 1.24(3) B11 H10' 1.25(3) B11 H11 1.17(9) B12 H12 1.22(7) C1 C2 1.358(11) C1 H1A 0.9500 C2 C3 1.422(8) C2 H2A 0.9500 C3 C4 1.434(9) C4 C5 1.362(12) C4 H4A 0.9500 C5 H5A 0.9500 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 C9 1.368(7) C8 H8A 0.9500 C9 C10 1.392(9) C9 H9A 0.9500 C10 C11 1.417(6) C11 C12 1.349(8) C11 H11A 0.9500 C12 H12A 0.9500 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 O1 C15 1.373(12) O1 C18 1.383(18) C15 C16 1.61(3) C15 H15A 0.9900 C15 H15B 0.9900 C16 C17 1.57(2) C16 H16A 0.9900 C16 H16B 0.9900 C17 C18 1.46(3) C17 H17A 0.9900 C17 H17B 0.9900 C18 H18A 0.9900 C18 H18B 0.9900 O1' C18' 1.345(19) O1' C15' 1.448(14) C15' C16' 1.40(3) C15' H15C 0.9900 C15' H15D 0.9900 C16' C17' 1.47(2) C16' H16C 0.9900 C16' H16D 0.9900 C17' C18' 1.48(3) C17' H17C 0.9900 C17' H17D 0.9900 C18' H18C 0.9900 C18' H18D 0.9900