+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 12:51:08 on 03-Dec-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 02SRC701 (Smith) in P2(1)/c CELL 0.71073 16.4439 17.3353 15.1356 90.000 109.911 90.000 ZERR 4.00 0.0004 0.0003 0.0002 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P I PT UNIT 132 116 4 12 8 8 4 V = 4056.64 F(000) = 1888.0 Mu = 5.09 mm-1 Cell Wt = 3993.61 Rho = 1.635 MERG 2 OMIT -2 1 2 OMIT 3 3 0 OMIT 1 2 2 OMIT 3 0 0 OMIT 2 2 0 OMIT 3 2 0 SHEL 7 0.84 ISOR 0.001 C13A C14A C15A C16A C17A C13B C14B C15B C16B C17B C18A C18B EADP C13A C13B C14A C14B C15A C15B C16A C16B C17A C17B C18A C18B HTAB O3 O2_$1 EQIV $1 -x+1, -y+1, -z FMAP 2 PLAN 20 SIZE 0.02 0.02 0.04 ACTA HTAB 2.00000 BOND WGHT 0.07530 35.36480 L.S. 20 DAMP 500.00 15.00 TEMP -153.00 FVAR 0.14469 PT1 7 0.089369 0.305686 0.324776 11.00000 0.06548 0.03256 = 0.04053 -0.00333 0.03834 -0.00534 I1 6 -0.067006 0.327266 0.336648 11.00000 0.08628 0.03867 = 0.07669 0.00203 0.06672 0.00205 I2 6 0.113668 0.184730 0.438938 11.00000 0.08032 0.04405 = 0.04211 0.00531 0.03814 -0.00169 P1 5 0.066117 0.413491 0.237998 11.00000 0.06242 0.03347 = 0.04312 -0.00612 0.03778 -0.00862 P2 5 0.219228 0.278429 0.316149 11.00000 0.06114 0.04608 = 0.04286 -0.00577 0.03070 -0.00863 N1 3 0.233880 0.418382 0.239463 11.00000 0.06480 0.05691 = 0.04715 -0.00352 0.03519 -0.01458 O1 4 0.271997 0.546719 0.350751 11.00000 0.11656 0.12942 = 0.10264 -0.06194 0.08714 -0.06400 AFIX 147 H1 2 0.218173 0.548342 0.323504 11.00000 -1.50000 AFIX 0 O2 4 0.423978 0.452001 0.034568 11.00000 0.07646 0.08024 = 0.06672 -0.02719 0.04728 -0.03787 O3 4 0.493893 0.563460 0.084286 11.00000 0.08243 0.09669 = 0.07668 -0.02940 0.05793 -0.04681 AFIX 83 H3 2 0.514747 0.553217 0.042116 11.00000 -1.50000 AFIX 0 C1 1 -0.033045 0.413474 0.138899 11.00000 0.06813 0.03484 = 0.04659 -0.00772 0.04253 -0.01274 C2 1 -0.103082 0.466492 0.125687 11.00000 0.07259 0.03825 = 0.05860 -0.01363 0.04207 -0.00910 AFIX 43 H2 2 -0.098924 0.505163 0.171495 11.00000 -1.20000 AFIX 0 C3 1 -0.176035 0.461846 0.047465 11.00000 0.05684 0.03961 = 0.06307 -0.00425 0.03371 -0.00401 AFIX 43 H3A 2 -0.222092 0.497049 0.040447 11.00000 -1.20000 AFIX 0 C4 1 -0.184148 0.406768 -0.021846 11.00000 0.06661 0.04508 = 0.05087 -0.00209 0.03321 -0.00132 AFIX 43 H4 2 -0.235025 0.403903 -0.075711 11.00000 -1.20000 AFIX 0 C5 1 -0.115539 0.355818 -0.010139 11.00000 0.06961 0.04784 = 0.05104 -0.01669 0.03600 -0.01225 AFIX 43 H5 2 -0.119642 0.318459 -0.057386 11.00000 -1.20000 AFIX 0 C6 1 -0.041770 0.358490 0.068635 11.00000 0.06184 0.03581 = 0.04339 -0.00529 0.03639 -0.00186 AFIX 43 H6 2 0.003531 0.322568 0.075132 11.00000 -1.20000 AFIX 0 C7 1 0.068967 0.499334 0.307636 11.00000 0.07001 0.03414 = 0.04060 -0.00523 0.02874 -0.00846 C8 1 0.057385 0.572632 0.265261 11.00000 0.08987 0.03963 = 0.03997 0.00034 0.02624 -0.01857 AFIX 43 H8 2 0.045553 0.577165 0.199511 11.00000 -1.20000 AFIX 0 C9 1 0.063244 0.638344 0.319513 11.00000 0.10977 0.03978 = 0.04901 0.00313 0.02295 -0.00910 AFIX 43 H9 2 0.055738 0.687931 0.291138 11.00000 -1.20000 AFIX 0 C10 1 0.079961 0.631245 0.414484 11.00000 0.12938 0.02978 = 0.05488 -0.01032 0.03059 -0.00908 AFIX 43 H10 2 0.082343 0.676214 0.451156 11.00000 -1.20000 AFIX 0 C11 1 0.093304 0.560154 0.457356 11.00000 0.13171 0.04431 = 0.04201 0.00386 0.03082 0.00862 AFIX 43 H11 2 0.105415 0.556288 0.523212 11.00000 -1.20000 AFIX 0 C12 1 0.089019 0.493773 0.403971 11.00000 0.09698 0.03047 = 0.06025 -0.00055 0.04966 0.00142 AFIX 43 H12 2 0.099859 0.444725 0.433694 11.00000 -1.20000 PART 1 AFIX 66 C13A 1 0.302101 0.298515 0.420186 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 C14A 1 0.284718 0.334503 0.493877 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H14A 2 0.226763 0.346264 0.488355 10.50000 -1.20000 AFIX 65 C15A 1 0.352130 0.353282 0.575647 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H15A 2 0.340249 0.377878 0.626011 10.50000 -1.20000 AFIX 65 C16A 1 0.436926 0.336075 0.583727 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H16A 2 0.482999 0.348910 0.639613 10.50000 -1.20000 AFIX 65 C17A 1 0.454310 0.300087 0.510037 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H17A 2 0.512265 0.288326 0.515559 10.50000 -1.20000 AFIX 65 C18A 1 0.386899 0.281307 0.428266 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H18A 2 0.398780 0.256711 0.377902 10.50000 -1.20000 PART 2 AFIX 66 C13B 1 0.312069 0.280335 0.433596 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 C14B 1 0.299497 0.310557 0.513032 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H14B 2 0.244765 0.331169 0.508799 10.50000 -1.20000 AFIX 65 C15B 1 0.367004 0.310623 0.598661 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H15B 2 0.358411 0.331279 0.652952 10.50000 -1.20000 AFIX 65 C16B 1 0.447085 0.280465 0.604855 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H16B 2 0.493223 0.280509 0.663378 10.50000 -1.20000 AFIX 65 C17B 1 0.459659 0.250242 0.525419 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H17B 2 0.514390 0.229630 0.529653 10.50000 -1.20000 AFIX 65 C18B 1 0.392152 0.250176 0.439790 10.50000 0.09211 0.09210 = 0.09207 -0.00006 0.03128 -0.00001 AFIX 43 H18B 2 0.400745 0.229520 0.385499 10.50000 -1.20000 AFIX 0 PART 0 C19 1 0.224467 0.181874 0.272309 11.00000 0.05181 0.05029 = 0.03413 -0.00130 0.01946 0.00194 C20 1 0.277127 0.124777 0.321264 11.00000 0.08765 0.08950 = 0.08839 -0.01422 0.00289 0.01380 AFIX 43 H20 2 0.315648 0.136163 0.382646 11.00000 -1.20000 AFIX 0 C21 1 0.277916 0.051918 0.287355 11.00000 0.10630 0.08900 = 0.09739 -0.00500 0.01186 0.03454 AFIX 43 H21 2 0.316437 0.013842 0.323728 11.00000 -1.20000 AFIX 0 C22 1 0.221494 0.035332 0.199292 11.00000 0.09909 0.06627 = 0.08340 -0.02478 0.02740 0.01712 AFIX 43 H22 2 0.227316 -0.011492 0.169381 11.00000 -1.20000 AFIX 0 C23 1 0.158137 0.084906 0.155203 11.00000 0.07849 0.07385 = 0.06661 -0.03207 0.01658 0.01018 AFIX 43 H23 2 0.111376 0.069819 0.101032 11.00000 -1.20000 AFIX 0 C24 1 0.163143 0.159410 0.191514 11.00000 0.06708 0.07683 = 0.08446 -0.02551 0.00991 0.02235 AFIX 43 H24 2 0.121297 0.196209 0.157697 11.00000 -1.20000 AFIX 0 C25 1 0.296659 0.472112 0.228736 11.00000 0.05887 0.06906 = 0.04791 -0.01194 0.03468 -0.02286 C26 1 0.337787 0.463965 0.165107 11.00000 0.05245 0.05861 = 0.04763 -0.00804 0.02668 -0.01061 AFIX 43 H26 2 0.326028 0.420137 0.125043 11.00000 -1.20000 AFIX 0 C27 1 0.396788 0.518855 0.157854 11.00000 0.05088 0.07811 = 0.04723 -0.00865 0.02823 -0.02510 C28 1 0.412142 0.584962 0.214235 11.00000 0.09512 0.08658 = 0.10119 -0.04597 0.06798 -0.05392 AFIX 43 H28 2 0.451042 0.623316 0.207866 11.00000 -1.20000 AFIX 0 C29 1 0.371748 0.594335 0.277700 11.00000 0.11516 0.11812 = 0.10693 -0.06679 0.07795 -0.07298 AFIX 43 H29 2 0.383191 0.638586 0.317066 11.00000 -1.20000 AFIX 0 C30 1 0.312017 0.537611 0.285255 11.00000 0.09453 0.09347 = 0.08053 -0.03504 0.06583 -0.04360 C32 1 0.145023 0.435189 0.179938 11.00000 0.05664 0.04268 = 0.03805 -0.00353 0.02818 -0.01044 AFIX 23 H32A 2 0.130764 0.404476 0.121476 11.00000 -1.20000 H32B 2 0.140503 0.490425 0.162306 11.00000 -1.20000 AFIX 0 C33 1 0.254314 0.337803 0.233954 11.00000 0.07979 0.05490 = 0.07344 0.00317 0.05878 0.00350 AFIX 23 H33A 2 0.317501 0.332011 0.249077 11.00000 -1.20000 H33B 2 0.225346 0.319110 0.168974 11.00000 -1.20000 AFIX 0 C31 1 0.440319 0.510078 0.087032 11.00000 0.04756 0.07301 = 0.04427 -0.00577 0.02229 -0.02576 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 Covalent radii and connectivity table for 02SRC701 (Smith) in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 I 1.330 PT 1.370 Pt1 - P2 P1 I2 I1 I1 - Pt1 I2 - Pt1 P1 - C1 C7 C32 Pt1 P2 - C13A_a C19 C33 C13B_b Pt1 N1 - C25 C33 C32 O1 - C30 O2 - C31 O3 - C31 C1 - C6 C2 P1 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - C6 C4 C6 - C5 C1 C7 - C12 C8 P1 C8 - C9 C7 C9 - C10 C8 C10 - C9 C11 C11 - C10 C12 C12 - C7 C11 C13A_a - C14A_a C18A_a P2 C14A_a - C15A_a C13A_a C15A_a - C14A_a C16A_a C16A_a - C17A_a C15A_a C17A_a - C16A_a C18A_a C18A_a - C17A_a C13A_a C13B_b - C14B_b C18B_b P2 C14B_b - C13B_b C15B_b C15B_b - C16B_b C14B_b C16B_b - C15B_b C17B_b C17B_b - C16B_b C18B_b C18B_b - C17B_b C13B_b C19 - C24 C20 P2 C20 - C19 C21 C21 - C20 C22 C22 - C23 C21 C23 - C22 C24 C24 - C19 C23 C25 - C26 C30 N1 C26 - C25 C27 C27 - C26 C28 C31 C28 - C29 C27 C29 - C28 C30 C30 - O1 C25 C29 C32 - N1 P1 C33 - N1 P2 C31 - O2 O3 C27 Operators for generating equivalent atoms: $1 -x+1, -y+1, -z 56803 Reflections read, of which 7890 rejected -19 =< h =< 19, -20 =< k =< 19, -16 =< l =< 18, Max. 2-theta = 50.05 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Su of mean(Fo^2) 1 2 1 1387.13 18.26 10 142.56 10 16 1 32.47 3.59 7 18.78 -2 18 2 186.08 4.14 4 101.27 -1 18 2 90.42 3.62 5 21.90 3 18 2 180.84 3.82 7 29.69 -15 7 5 4.91 2.34 5 14.16 -9 18 5 4.12 3.69 3 22.53 12 8 7 -2.79 2.68 5 26.47 11 10 7 -2.25 3.37 4 33.55 -8 10 10 536.48 4.13 8 91.61 -7 7 14 115.74 4.72 9 29.29 -1 12 14 43.39 8.56 3 45.02 12 Inconsistent equivalents 7149 Unique reflections, of which 0 suppressed R(int) = 0.0642 R(sigma) = 0.0391 Friedel opposites merged Maximum memory for data reduction = 3857 / 71570 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 1 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.036 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14439 0.00014 -2.105 OSF Mean shift/su = 0.034 Maximum = -2.105 for OSF Max. shift = 0.005 A for H15A_a Max. dU = 0.000 for C21 Least-squares cycle 2 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 2 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.034 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14429 0.00014 -0.768 OSF Mean shift/su = 0.028 Maximum = -0.768 for OSF Max. shift = 0.006 A for H15A_a Max. dU = 0.000 for C21 Least-squares cycle 3 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 3 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14420 0.00014 -0.606 OSF Mean shift/su = 0.019 Maximum = -0.606 for OSF Max. shift = 0.004 A for H15A_a Max. dU = 0.000 for C21 Least-squares cycle 4 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 4 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14414 0.00014 -0.419 OSF Mean shift/su = 0.014 Maximum = -0.419 for OSF Max. shift = 0.004 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 5 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 5 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14410 0.00014 -0.299 OSF Mean shift/su = 0.011 Maximum = -0.299 for OSF Max. shift = 0.004 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 6 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 6 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14407 0.00014 -0.224 OSF Mean shift/su = 0.008 Maximum = -0.224 for OSF Max. shift = 0.003 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 7 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 7 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14405 0.00014 -0.170 OSF Mean shift/su = 0.007 Maximum = -0.170 for OSF Max. shift = 0.003 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 8 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 8 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14403 0.00014 -0.130 OSF Mean shift/su = 0.006 Maximum = -0.130 for OSF Max. shift = 0.002 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 9 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 9 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14401 0.00014 -0.100 OSF Mean shift/su = 0.005 Maximum = -0.100 for OSF Max. shift = 0.002 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 10 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 10 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14400 0.00014 -0.078 OSF Mean shift/su = 0.004 Maximum = -0.078 for OSF Max. shift = 0.002 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 11 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 11 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14399 0.00014 -0.060 OSF Mean shift/su = 0.003 Maximum = -0.060 for OSF Max. shift = 0.002 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 12 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 12 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14399 0.00014 -0.047 OSF Mean shift/su = 0.003 Maximum = 0.054 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 13 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 13 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14398 0.00014 -0.038 OSF Mean shift/su = 0.002 Maximum = 0.053 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C21 Least-squares cycle 14 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 14 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14398 0.00014 -0.030 OSF Mean shift/su = 0.002 Maximum = 0.052 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 15 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14398 0.00014 -0.022 OSF Mean shift/su = 0.002 Maximum = 0.051 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 16 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14397 0.00014 -0.017 OSF Mean shift/su = 0.001 Maximum = 0.051 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 17 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14397 0.00014 -0.014 OSF Mean shift/su = 0.001 Maximum = 0.050 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 18 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1521 before cycle 18 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14397 0.00014 -0.010 OSF Mean shift/su = 0.001 Maximum = 0.049 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 19 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14397 0.00014 -0.008 OSF Mean shift/su = 0.001 Maximum = 0.049 for U11 C13A_a Max. shift = 0.001 A for H1 Max. dU = 0.000 for C13A_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 4963 / 437657 wR2 = 0.1520 before cycle 20 for 7149 data and 344 / 344 parameters Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.14397 0.00014 -0.006 OSF Mean shift/su = 0.001 Maximum = 0.048 for U11 C13A_a Max. shift = 0.000 A for H1 Max. dU = 0.000 for C13A_a Largest correlation matrix elements 0.531 U33 C13A_a / U22 C13A_a 0.517 U22 C13A_a / U11 C13A_a 0.501 U13 C33 / U33 C33 0.523 U33 C13A_a / U11 C13A_a 0.503 U13 O1 / U33 O1 0.521 U13 I1 / U33 I1 0.502 y C13B_b / rotX C13B_b Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.2185 0.5502 0.3236 147 0.840 0.000 O1 C30 H1 H3 0.5147 0.5532 0.0421 83 0.840 0.000 O3 C31 H3 H2 -0.0988 0.5050 0.1717 43 0.950 0.000 C2 C3 C1 H3A -0.2220 0.4971 0.0405 43 0.950 0.000 C3 C2 C4 H4 -0.2351 0.4039 -0.0757 43 0.950 0.000 C4 C3 C5 H5 -0.1197 0.3185 -0.0575 43 0.950 0.000 C5 C6 C4 H6 0.0036 0.3226 0.0752 43 0.950 0.000 C6 C5 C1 H8 0.0456 0.5771 0.1995 43 0.950 0.000 C8 C9 C7 H9 0.0558 0.6880 0.2912 43 0.950 0.000 C9 C10 C8 H10 0.0821 0.6762 0.4512 43 0.950 0.000 C10 C9 C11 H11 0.1055 0.5562 0.5232 43 0.950 0.000 C11 C10 C12 H12 0.0997 0.4447 0.4336 43 0.950 0.000 C12 C7 C11 H14A 0.2271 0.3468 0.4882 43 0.950 0.000 C14A_a C15A_a C13A_a H15A 0.3409 0.3795 0.6252 43 0.950 0.000 C15A_a C14A_a C16A_a H16A 0.4836 0.3506 0.6384 43 0.950 0.000 C16A_a C17A_a C15A_a H17A 0.5125 0.2889 0.5148 43 0.950 0.000 C17A_a C16A_a C18A_a H18A 0.3987 0.2562 0.3779 43 0.950 0.000 C18A_a C17A_a C13A_a H14B 0.2444 0.3312 0.5085 43 0.950 0.000 C14B_b C13B_b C15B_b H15B 0.3579 0.3317 0.6528 43 0.950 0.000 C15B_b C16B_b C14B_b H16B 0.4929 0.2811 0.6636 43 0.950 0.000 C16B_b C15B_b C17B_b H17B 0.5143 0.2299 0.5302 43 0.950 0.000 C17B_b C16B_b C18B_b H18B 0.4008 0.2294 0.3859 43 0.950 0.000 C18B_b C17B_b C13B_b H20 0.3157 0.1362 0.3827 43 0.950 0.000 C20 C19 C21 H21 0.3168 0.0140 0.3235 43 0.950 0.000 C21 C20 C22 H22 0.2271 -0.0115 0.1694 43 0.950 0.000 C22 C23 C21 H23 0.1114 0.0698 0.1010 43 0.950 0.000 C23 C22 C24 H24 0.1212 0.1962 0.1577 43 0.950 0.000 C24 C19 C23 H26 0.3260 0.4201 0.1250 43 0.950 0.000 C26 C25 C27 H28 0.4511 0.6233 0.2079 43 0.950 0.000 C28 C29 C27 H29 0.3831 0.6386 0.3169 43 0.950 0.000 C29 C28 C30 H32A 0.1307 0.4045 0.1215 23 0.990 0.000 C32 N1 P1 H32B 0.1405 0.4904 0.1623 23 0.990 0.000 C32 N1 P1 H33A 0.3175 0.3319 0.2490 23 0.990 0.000 C33 N1 P2 H33B 0.2253 0.3190 0.1690 23 0.990 0.000 C33 N1 P2 02SRC701 (Smith) in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pt1 0.08937 0.30568 0.32478 1.00000 0.06521 0.03229 0.04024 -0.00333 0.03822 -0.00534 0.04071 0.00057 0.00002 0.00002 0.00002 0.00000 0.00017 0.00015 0.00014 0.00010 0.00012 0.00012 0.00008 I1 -0.06700 0.32728 0.33665 1.00000 0.08604 0.03837 0.07643 0.00205 0.06662 0.00206 0.05694 0.00118 0.00004 0.00003 0.00004 0.00000 0.00031 0.00026 0.00029 0.00022 0.00025 0.00024 0.00014 I2 0.11367 0.18473 0.43894 1.00000 0.08007 0.04380 0.04183 0.00532 0.03803 -0.00166 0.05080 0.00109 0.00004 0.00003 0.00003 0.00000 0.00034 0.00028 0.00024 0.00019 0.00024 0.00024 0.00014 P1 0.06611 0.41350 0.23799 1.00000 0.06214 0.03321 0.04285 -0.00610 0.03764 -0.00861 0.04099 0.00380 0.00013 0.00011 0.00013 0.00000 0.00107 0.00091 0.00088 0.00072 0.00081 0.00082 0.00044 P2 0.21922 0.27842 0.31615 1.00000 0.06089 0.04579 0.04250 -0.00567 0.03053 -0.00858 0.04641 0.00412 0.00014 0.00013 0.00014 0.00000 0.00117 0.00109 0.00096 0.00084 0.00087 0.00095 0.00050 N1 0.23389 0.41833 0.23952 1.00000 0.06448 0.05644 0.04703 -0.00370 0.03525 -0.01451 0.05181 0.01321 0.00045 0.00041 0.00045 0.00000 0.00391 0.00407 0.00328 0.00297 0.00299 0.00335 0.00175 O1 0.27216 0.54653 0.35094 1.00000 0.11564 0.12872 0.10193 -0.06156 0.08641 -0.06321 0.10275 0.01430 0.00049 0.00052 0.00052 0.00000 0.00451 0.00613 0.00421 0.00414 0.00358 0.00467 0.00241 H1 0.21849 0.55020 0.32357 1.00000 0.15413 0.00000 0.00000 O2 0.42391 0.45205 0.03455 1.00000 0.07653 0.07990 0.06635 -0.02727 0.04734 -0.03774 0.06835 0.01168 0.00040 0.00040 0.00042 0.00000 0.00357 0.00417 0.00331 0.00307 0.00286 0.00329 0.00174 O3 0.49387 0.56344 0.08428 1.00000 0.08273 0.09687 0.07621 -0.02954 0.05803 -0.04709 0.07732 0.01225 0.00041 0.00043 0.00045 0.00000 0.00365 0.00483 0.00361 0.00332 0.00300 0.00361 0.00193 H3 0.51472 0.55319 0.04211 1.00000 0.11597 0.00000 0.00000 C1 -0.03303 0.41346 0.13888 1.00000 0.06719 0.03446 0.04630 -0.00751 0.04200 -0.01252 0.04349 0.01458 0.00050 0.00042 0.00050 0.00000 0.00431 0.00363 0.00350 0.00292 0.00323 0.00335 0.00176 C2 -0.10298 0.46642 0.12583 1.00000 0.07187 0.03820 0.05765 -0.01347 0.04130 -0.00912 0.05097 0.01608 0.00055 0.00046 0.00057 0.00000 0.00489 0.00406 0.00429 0.00339 0.00380 0.00375 0.00202 H2 -0.09880 0.50501 0.17173 1.00000 0.06116 0.00000 0.00000 C3 -0.17602 0.46185 0.04752 1.00000 0.05722 0.03934 0.06342 -0.00451 0.03427 -0.00424 0.04980 0.01612 0.00055 0.00046 0.00058 0.00000 0.00452 0.00413 0.00459 0.00356 0.00382 0.00358 0.00202 H3A -0.22204 0.49709 0.04052 1.00000 0.05976 0.00000 0.00000 C4 -0.18417 0.40673 -0.02188 1.00000 0.06620 0.04477 0.05051 -0.00213 0.03287 -0.00154 0.05049 0.01672 0.00057 0.00047 0.00057 0.00000 0.00489 0.00436 0.00409 0.00344 0.00371 0.00387 0.00206 H4 -0.23507 0.40386 -0.07572 1.00000 0.06059 0.00000 0.00000 C5 -0.11557 0.35581 -0.01022 1.00000 0.07001 0.04705 0.05121 -0.01650 0.03643 -0.01192 0.05203 0.01614 0.00056 0.00049 0.00057 0.00000 0.00499 0.00447 0.00409 0.00347 0.00375 0.00395 0.00209 H5 -0.11966 0.31847 -0.05748 1.00000 0.06244 0.00000 0.00000 C6 -0.04171 0.35853 0.06868 1.00000 0.06141 0.03551 0.04320 -0.00528 0.03610 -0.00204 0.04201 0.01462 0.00051 0.00042 0.00049 0.00000 0.00426 0.00374 0.00351 0.00292 0.00323 0.00332 0.00176 H6 0.00361 0.32263 0.07519 1.00000 0.05042 0.00000 0.00000 C7 0.06897 0.49935 0.30759 1.00000 0.06961 0.03384 0.04006 -0.00509 0.02856 -0.00826 0.04529 0.01503 0.00054 0.00043 0.00051 0.00000 0.00494 0.00383 0.00364 0.00296 0.00350 0.00346 0.00195 C8 0.05739 0.57259 0.26525 1.00000 0.08948 0.03932 0.03978 0.00021 0.02617 -0.01842 0.05513 0.01623 0.00062 0.00046 0.00056 0.00000 0.00603 0.00422 0.00386 0.00327 0.00401 0.00413 0.00232 H8 0.04556 0.57712 0.19950 1.00000 0.06615 0.00000 0.00000 C9 0.06324 0.63838 0.31956 1.00000 0.10920 0.03949 0.04860 0.00335 0.02296 -0.00903 0.06677 0.01866 0.00074 0.00053 0.00061 0.00000 0.00765 0.00457 0.00471 0.00369 0.00496 0.00480 0.00288 H9 0.05580 0.68798 0.29121 1.00000 0.08012 0.00000 0.00000 C10 0.07984 0.63127 0.41449 1.00000 0.12922 0.02970 0.05437 -0.01038 0.03025 -0.00894 0.07136 0.01913 0.00078 0.00049 0.00064 0.00000 0.00868 0.00416 0.00488 0.00367 0.00537 0.00485 0.00313 H10 0.08209 0.67621 0.45116 1.00000 0.08563 0.00000 0.00000 C11 0.09326 0.56013 0.45734 1.00000 0.13173 0.04396 0.04169 0.00370 0.03071 0.00841 0.07216 0.02018 0.00078 0.00053 0.00062 0.00000 0.00872 0.00480 0.00430 0.00373 0.00506 0.00528 0.00312 H11 0.10545 0.55625 0.52321 1.00000 0.08659 0.00000 0.00000 C12 0.08893 0.49377 0.40395 1.00000 0.09708 0.03012 0.05975 -0.00043 0.04952 0.00148 0.05645 0.01735 0.00061 0.00046 0.00059 0.00000 0.00595 0.00386 0.00441 0.00334 0.00423 0.00393 0.00222 H12 0.09968 0.44471 0.43365 1.00000 0.06774 0.00000 0.00000 C13A_a 0.30219 0.29846 0.42018 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.02494 0.00090 0.00086 0.00092 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 C14A_a 0.28502 0.33508 0.49363 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03164 0.00089 0.00097 0.00110 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H14A_a 0.22710 0.34683 0.48824 0.50000 0.11102 0.00000 0.00000 C15A_a 0.35261 0.35450 0.57497 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03081 0.00113 0.00099 0.00100 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H15A_a 0.34088 0.37952 0.62516 0.50000 0.11102 0.00000 0.00000 C16A_a 0.43736 0.33729 0.58286 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.02513 0.00099 0.00105 0.00100 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H16A_a 0.48356 0.35057 0.63844 0.50000 0.11102 0.00000 0.00000 C17A_a 0.45453 0.30068 0.50941 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03153 0.00083 0.00109 0.00117 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H17A_a 0.51245 0.28892 0.51480 0.50000 0.11102 0.00000 0.00000 C18A_a 0.38694 0.28126 0.42808 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03054 0.00100 0.00093 0.00100 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H18A_a 0.39868 0.25623 0.37788 0.50000 0.11102 0.00000 0.00000 C13B_b 0.31194 0.28026 0.43366 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.02627 0.00091 0.00088 0.00093 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 C14B_b 0.29920 0.31064 0.51294 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03256 0.00093 0.00096 0.00111 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H14B_b 0.24441 0.33121 0.50855 0.50000 0.11102 0.00000 0.00000 C15B_b 0.36663 0.31094 0.59863 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03114 0.00113 0.00100 0.00097 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H15B_b 0.35792 0.33171 0.65281 0.50000 0.11102 0.00000 0.00000 C16B_b 0.44680 0.28086 0.60505 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.02797 0.00099 0.00108 0.00097 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H16B_b 0.49288 0.28106 0.66361 0.50000 0.11102 0.00000 0.00000 C17B_b 0.45954 0.25047 0.52578 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03368 0.00089 0.00108 0.00117 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H17B_b 0.51433 0.22991 0.53016 0.50000 0.11102 0.00000 0.00000 C18B_b 0.39211 0.25017 0.44008 0.50000 0.09251 0.09251 0.09247 -0.00006 0.03142 -0.00002 0.09252 0.03085 0.00103 0.00093 0.00100 0.00000 0.00036 0.00037 0.00039 0.00024 0.00022 0.00024 0.00032 H18B_b 0.40082 0.22941 0.38591 0.50000 0.11102 0.00000 0.00000 C19 0.22443 0.18189 0.27226 1.00000 0.05143 0.04970 0.03410 -0.00120 0.01925 0.00211 0.04387 0.01536 0.00053 0.00046 0.00052 0.00000 0.00434 0.00441 0.00353 0.00314 0.00325 0.00359 0.00193 C20 0.27721 0.12482 0.32132 1.00000 0.08768 0.08935 0.08860 -0.01438 0.00316 0.01337 0.09544 0.02493 0.00085 0.00076 0.00093 0.00000 0.00848 0.00840 0.00807 0.00685 0.00684 0.00692 0.00427 H20 0.31565 0.13620 0.38274 1.00000 0.11452 0.00000 0.00000 C21 0.27811 0.05201 0.28727 1.00000 0.10723 0.08937 0.09896 -0.00745 0.00999 0.03599 0.10497 0.02697 0.00092 0.00080 0.00097 0.00000 0.00965 0.00854 0.00909 0.00729 0.00779 0.00752 0.00475 H21 0.31685 0.01399 0.32346 1.00000 0.12597 0.00000 0.00000 C22 0.22139 0.03540 0.19923 1.00000 0.09948 0.06558 0.08307 -0.02443 0.02754 0.01740 0.08362 0.02237 0.00078 0.00065 0.00080 0.00000 0.00796 0.00627 0.00688 0.00542 0.00621 0.00595 0.00352 H22 0.22706 -0.01149 0.16937 1.00000 0.10034 0.00000 0.00000 C23 0.15815 0.08487 0.15520 1.00000 0.07832 0.07316 0.06626 -0.03171 0.01655 0.01020 0.07465 0.02020 0.00072 0.00062 0.00072 0.00000 0.00670 0.00625 0.00561 0.00497 0.00503 0.00544 0.00313 H23 0.11141 0.06977 0.10101 1.00000 0.08958 0.00000 0.00000 C24 0.16312 0.15940 0.19153 1.00000 0.06745 0.07680 0.08316 -0.02568 0.00931 0.02248 0.08000 0.02101 0.00071 0.00066 0.00081 0.00000 0.00648 0.00660 0.00694 0.00568 0.00560 0.00544 0.00345 H24 0.12122 0.19617 0.15774 1.00000 0.09600 0.00000 0.00000 C25 0.29670 0.47212 0.22878 1.00000 0.05837 0.06853 0.04774 -0.01197 0.03460 -0.02282 0.05397 0.01608 0.00054 0.00054 0.00055 0.00000 0.00445 0.00540 0.00395 0.00373 0.00348 0.00411 0.00217 C26 0.33782 0.46395 0.16510 1.00000 0.05187 0.05831 0.04733 -0.00781 0.02640 -0.01080 0.05006 0.01597 0.00052 0.00052 0.00055 0.00000 0.00441 0.00494 0.00403 0.00361 0.00349 0.00389 0.00208 H26 0.32604 0.42012 0.12504 1.00000 0.06007 0.00000 0.00000 C27 0.39681 0.51885 0.15784 1.00000 0.05061 0.07780 0.04701 -0.00851 0.02810 -0.02504 0.05553 0.01627 0.00053 0.00058 0.00056 0.00000 0.00439 0.00594 0.00408 0.00392 0.00355 0.00419 0.00231 C28 0.41216 0.58494 0.21422 1.00000 0.09389 0.08619 0.09989 -0.04538 0.06686 -0.05338 0.08462 0.01966 0.00069 0.00065 0.00077 0.00000 0.00610 0.00666 0.00645 0.00531 0.00514 0.00541 0.00302 H28 0.45108 0.62328 0.20788 1.00000 0.10155 0.00000 0.00000 C29 0.37172 0.59431 0.27766 1.00000 0.11468 0.11757 0.10586 -0.06629 0.07748 -0.07231 0.10245 0.02137 0.00076 0.00076 0.00083 0.00000 0.00714 0.00834 0.00684 0.00608 0.00572 0.00653 0.00358 H29 0.38307 0.63861 0.31694 1.00000 0.12294 0.00000 0.00000 C30 0.31216 0.53758 0.28531 1.00000 0.09294 0.09378 0.07983 -0.03489 0.06495 -0.04352 0.07972 0.01969 0.00067 0.00068 0.00071 0.00000 0.00581 0.00722 0.00538 0.00503 0.00461 0.00553 0.00292 C32 0.14501 0.43519 0.17992 1.00000 0.05659 0.04240 0.03763 -0.00351 0.02810 -0.01041 0.04244 0.01454 0.00049 0.00045 0.00049 0.00000 0.00423 0.00402 0.00342 0.00300 0.00318 0.00345 0.00181 H32A 0.13075 0.40449 0.12145 1.00000 0.05093 0.00000 0.00000 H32B 0.14052 0.49043 0.16231 1.00000 0.05093 0.00000 0.00000 C33 0.25428 0.33770 0.23395 1.00000 0.07958 0.05490 0.07281 0.00352 0.05841 0.00324 0.06076 0.01935 0.00061 0.00053 0.00065 0.00000 0.00511 0.00505 0.00485 0.00405 0.00413 0.00435 0.00227 H33A 0.31746 0.33187 0.24903 1.00000 0.07292 0.00000 0.00000 H33B 0.22527 0.31902 0.16897 1.00000 0.07292 0.00000 0.00000 C31 0.44031 0.51007 0.08703 1.00000 0.04751 0.07267 0.04408 -0.00575 0.02241 -0.02584 0.05301 0.01585 0.00053 0.00055 0.00056 0.00000 0.00431 0.00556 0.00399 0.00390 0.00344 0.00412 0.00222 Final Structure Factor Calculation for 02SRC701 (Smith) in P2(1)/c Total number of l.s. parameters = 344 Maximum vector length = 511 Memory required = 4619 / 26061 wR2 = 0.1521 before cycle 21 for 7149 data and 0 / 344 parameters Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 0. 72. 0. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.041; Restrained GooF = 1.035 for 72 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0753 * P )^2 + 35.36 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0522 for 5580 Fo > 4sig(Fo) and 0.0713 for all 7149 data wR2 = 0.1521, GooF = S = 1.041, Restrained GooF = 1.035 for all data Occupancy sum of asymmetric unit = 42.00 for non-hydrogen and 29.00 for hydrogen atoms Principal mean square atomic displacements U 0.0722 0.0315 0.0184 Pt1 0.1107 0.0383 0.0219 I1 0.0825 0.0459 0.0240 I2 0.0717 0.0310 0.0203 P1 0.0680 0.0421 0.0291 P2 0.0782 0.0501 0.0272 N1 0.2141 0.0610 0.0332 O1 may be split into 0.2629 0.5540 0.3455 and 0.2814 0.5390 0.3564 0.1254 0.0453 0.0344 O2 0.1481 0.0559 0.0280 O3 0.0796 0.0311 0.0198 C1 0.0841 0.0402 0.0286 C2 0.0718 0.0393 0.0383 C3 0.0704 0.0447 0.0363 C4 0.0824 0.0450 0.0288 C5 0.0685 0.0361 0.0214 C6 0.0722 0.0331 0.0306 C7 0.0962 0.0398 0.0293 C8 0.1144 0.0496 0.0363 C9 0.1325 0.0556 0.0259 C10 0.1349 0.0441 0.0375 C11 0.1022 0.0373 0.0298 C12 0.0926 0.0925 0.0924 C13A_a 0.0926 0.0925 0.0924 C14A_a 0.0926 0.0925 0.0924 C15A_a 0.0926 0.0925 0.0924 C16A_a 0.0926 0.0925 0.0924 C17A_a 0.0926 0.0925 0.0924 C18A_a 0.0926 0.0925 0.0924 C13B_b 0.0926 0.0925 0.0924 C14B_b 0.0926 0.0925 0.0924 C15B_b 0.0926 0.0925 0.0924 C16B_b 0.0926 0.0925 0.0924 C17B_b 0.0926 0.0925 0.0924 C18B_b 0.0529 0.0487 0.0301 C19 0.1403 0.0779 0.0681 C20 0.1630 0.0907 0.0612 C21 0.1215 0.0893 0.0401 C22 0.1161 0.0725 0.0354 C23 0.1328 0.0629 0.0442 C24 0.0901 0.0459 0.0259 C25 0.0693 0.0461 0.0348 C26 0.0933 0.0465 0.0267 C27 0.1671 0.0512 0.0356 C28 0.2145 0.0495 0.0433 C29 may be split into 0.3620 0.6020 0.2720 and 0.3814 0.5866 0.2833 0.1530 0.0546 0.0316 C30 0.0640 0.0384 0.0249 C32 0.1010 0.0545 0.0268 C33 0.0888 0.0433 0.0269 C31 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.015 0.028 0.042 0.058 0.076 0.098 0.126 0.167 0.239 1.000 Number in group 718. 742. 717. 710. 692. 724. 699. 719. 708. 720. GooF 0.956 1.055 1.074 1.096 0.999 1.058 1.107 0.972 0.997 1.082 K 2.069 1.007 0.964 1.007 1.005 0.986 0.993 1.009 1.025 1.002 Resolution(A) 0.84 0.87 0.91 0.95 1.00 1.06 1.14 1.25 1.43 1.79 inf Number in group 748. 697. 721. 702. 716. 711. 706. 717. 712. 719. GooF 0.926 0.874 0.862 0.874 0.904 0.866 0.896 0.915 1.010 1.860 K 1.034 1.003 1.006 1.006 1.018 1.031 1.037 1.026 1.016 0.981 R1 0.153 0.122 0.100 0.091 0.075 0.056 0.053 0.046 0.043 0.059 Recommended weighting scheme: WGHT 0.0745 36.1295 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/su Fc/Fc(max) Resolution(A) -1 2 3 22404.21 11242.63 7.88 0.197 4.36 1 4 3 5782.90 2200.48 7.75 0.087 3.00 -3 2 2 773.83 3648.67 7.43 0.112 4.38 -3 2 3 1426.33 187.59 7.10 0.025 3.85 -2 2 1 9672.53 4276.66 7.00 0.121 5.89 -3 0 4 5555.28 12547.40 6.96 0.208 3.55 4 3 0 890.97 3498.21 6.87 0.110 3.21 -1 7 3 1441.25 214.85 6.85 0.027 2.22 -3 0 2 50777.44 93604.01 6.46 0.568 5.07 -6 0 4 14134.74 7142.76 6.34 0.157 2.54 2 4 0 8699.21 4471.58 6.29 0.124 3.78 -2 3 4 815.99 2412.51 5.20 0.091 3.15 1 6 2 2244.46 917.17 5.14 0.056 2.58 0 2 3 19852.19 32031.52 5.10 0.332 4.16 4 0 2 20353.42 12898.27 5.00 0.211 3.00 -2 4 5 6201.92 3539.50 4.92 0.111 2.48 3 0 2 1863.55 581.80 4.89 0.045 3.63 1 3 1 11311.59 7050.30 4.85 0.156 4.87 0 4 2 1270.18 382.77 4.81 0.036 3.70 -7 2 4 649.90 1961.59 4.69 0.082 2.18 1 3 0 21261.49 32053.56 4.43 0.333 5.41 -3 4 2 209.53 1129.22 4.43 0.062 3.30 0 3 2 75262.67 106408.66 4.04 0.606 4.49 -2 3 2 9312.60 6179.90 4.02 0.146 4.30 -4 0 4 4623.63 7612.95 3.91 0.162 3.22 -4 1 4 1466.31 625.97 3.89 0.046 3.17 2 3 1 30979.16 22373.63 3.85 0.278 4.16 2 2 2 681.90 1703.09 3.83 0.077 4.01 1 3 2 40909.19 29866.04 3.83 0.321 4.08 2 1 1 419.27 1620.96 3.82 0.075 5.66 3 3 3 13547.57 19569.67 3.81 0.260 2.67 4 1 0 1264.86 482.30 3.79 0.041 3.77 -13 1 2 704.66 82.08 3.75 0.017 1.24 -4 3 1 7127.08 4658.02 3.69 0.127 3.34 -2 4 2 4449.35 2824.83 3.66 0.099 3.60 4 2 3 3999.33 2502.42 3.64 0.093 2.49 2 1 6 1977.02 1055.33 3.58 0.060 2.06 -7 0 4 1758.78 3146.93 3.45 0.104 2.25 -1 3 8 4938.34 3276.91 3.43 0.106 1.75 -4 5 1 1283.96 591.30 3.40 0.045 2.65 3 1 2 23553.37 17512.39 3.38 0.246 3.55 1 2 1 66925.20 100087.14 3.34 0.588 6.26 -4 4 1 2548.15 1526.75 3.29 0.073 2.98 1 3 4 2781.52 4360.12 3.29 0.123 2.82 -5 6 2 20549.51 15334.02 3.29 0.230 2.17 -6 2 4 33784.29 25497.67 3.29 0.297 2.44 -2 5 11 1247.69 600.97 3.23 0.046 1.26 -2 6 6 1623.37 878.37 3.22 0.055 1.90 0 1 7 5897.75 8408.22 3.18 0.170 2.02 -2 6 2 21926.54 29154.10 3.14 0.317 2.64 Bond lengths and angles Pt1 - Distance Angles P2 2.2337 (0.0023) P1 2.2411 (0.0019) 96.77 (0.08) I2 2.6593 (0.0006) 86.33 (0.06) 175.06 (0.05) I1 2.6645 (0.0006) 175.84 (0.06) 86.93 (0.05) 90.11 (0.02) Pt1 - P2 P1 I2 I1 - Distance Angles Pt1 2.6645 (0.0006) I1 - I2 - Distance Angles Pt1 2.6593 (0.0006) I2 - P1 - Distance Angles C1 1.8006 (0.0078) C7 1.8146 (0.0076) 108.73 (0.36) C32 1.8369 (0.0078) 100.84 (0.33) 103.12 (0.36) Pt1 2.2411 (0.0019) 114.41 (0.25) 112.22 (0.25) 116.34 (0.26) P1 - C1 C7 C32 P2 - Distance Angles C13A_a 1.7316 (0.0121) C19 1.8133 (0.0081) 113.41 (0.57) C33 1.8507 (0.0091) 99.82 (0.60) 101.64 (0.40) C13B_b 1.9085 (0.0123) 10.62 (0.71) 103.55 (0.53) 106.52 (0.57) Pt1 2.2337 (0.0023) 112.16 (0.55) 112.46 (0.29) 116.41 (0.31) 114.72 (0.50) P2 - C13A_a C19 C33 C13B_b N1 - Distance Angles C25 1.4412 (0.0107) C33 1.4466 (0.0114) 115.42 (0.71) C32 1.4619 (0.0100) 113.92 (0.65) 111.11 (0.66) N1 - C25 C33 O1 - Distance Angles C30 1.3741 (0.0118) O1 - O2 - Distance Angles C31 1.2527 (0.0106) O2 - O3 - Distance Angles C31 1.2878 (0.0104) O3 - C1 - Distance Angles C6 1.3974 (0.0100) C2 1.4318 (0.0113) 117.57 (0.70) P1 1.8006 (0.0078) 117.57 (0.59) 124.85 (0.56) C1 - C6 C2 C2 - Distance Angles C3 1.3726 (0.0113) C1 1.4318 (0.0113) 120.51 (0.72) C2 - C3 C3 - Distance Angles C2 1.3726 (0.0114) C4 1.3923 (0.0114) 121.48 (0.79) C3 - C2 C4 - Distance Angles C3 1.3923 (0.0114) C5 1.3953 (0.0120) 118.22 (0.77) C4 - C3 C5 - Distance Angles C6 1.3841 (0.0110) C4 1.3953 (0.0120) 121.44 (0.74) C5 - C6 C6 - Distance Angles C5 1.3841 (0.0109) C1 1.3974 (0.0100) 120.77 (0.74) C6 - C5 C7 - Distance Angles C12 1.3849 (0.0109) C8 1.4057 (0.0109) 119.33 (0.70) P1 1.8146 (0.0076) 120.26 (0.59) 120.23 (0.57) C7 - C12 C8 C8 - Distance Angles C9 1.3900 (0.0123) C7 1.4057 (0.0109) 120.02 (0.74) C8 - C9 C9 - Distance Angles C10 1.3736 (0.0126) C8 1.3900 (0.0123) 119.60 (0.82) C9 - C10 C10 - Distance Angles C9 1.3736 (0.0126) C11 1.3757 (0.0126) 121.10 (0.84) C10 - C9 C11 - Distance Angles C10 1.3757 (0.0126) C12 1.3938 (0.0121) 119.88 (0.82) C11 - C10 C12 - Distance Angles C7 1.3849 (0.0109) C11 1.3938 (0.0121) 120.00 (0.76) C12 - C7 C13A_a - Distance Angles C14A_a 1.3900 C18A_a 1.3900 120.00 P2 1.7316 (0.0121) 120.47 (0.85) 119.44 (0.85) C13A_a - C14A_a C18A_a C14A_a - Distance Angles C15A_a 1.3900 C13A_a 1.3900 120.00 C14A_a - C15A_a C15A_a - Distance Angles C14A_a 1.3900 C16A_a 1.3900 120.00 C15A_a - C14A_a C16A_a - Distance Angles C17A_a 1.3900 C15A_a 1.3900 120.00 C16A_a - C17A_a C17A_a - Distance Angles C16A_a 1.3900 C18A_a 1.3900 120.00 C17A_a - C16A_a C18A_a - Distance Angles C17A_a 1.3900 C13A_a 1.3900 120.00 C18A_a - C17A_a C13B_b - Distance Angles C14B_b 1.3900 C18B_b 1.3900 120.00 P2 1.9085 (0.0123) 120.22 (0.81) 119.77 (0.81) C13B_b - C14B_b C18B_b C14B_b - Distance Angles C13B_b 1.3900 C15B_b 1.3900 120.00 C14B_b - C13B_b C15B_b - Distance Angles C16B_b 1.3900 C14B_b 1.3900 120.00 C15B_b - C16B_b C16B_b - Distance Angles C15B_b 1.3900 C17B_b 1.3900 120.00 C16B_b - C15B_b C17B_b - Distance Angles C16B_b 1.3900 C18B_b 1.3900 120.00 C17B_b - C16B_b C18B_b - Distance Angles C17B_b 1.3900 C13B_b 1.3900 120.00 C18B_b - C17B_b C19 - Distance Angles C24 1.3500 (0.0127) C20 1.3580 (0.0145) 115.20 (0.92) P2 1.8133 (0.0081) 118.96 (0.69) 124.97 (0.73) C19 - C24 C20 C20 - Distance Angles C19 1.3580 (0.0145) C21 1.3654 (0.0180) 123.65 (1.13) C20 - C19 C21 - Distance Angles C20 1.3654 (0.0180) C22 1.3719 (0.0162) 118.00 (1.17) C21 - C20 C22 - Distance Angles C23 1.3375 (0.0148) C21 1.3719 (0.0162) 120.36 (1.06) C22 - C23 C23 - Distance Angles C22 1.3375 (0.0148) C24 1.3956 (0.0145) 117.77 (0.97) C23 - C22 C24 - Distance Angles C19 1.3500 (0.0127) C23 1.3956 (0.0145) 123.33 (0.98) C24 - C19 C25 - Distance Angles C26 1.3601 (0.0115) C30 1.3915 (0.0136) 119.33 (0.82) N1 1.4412 (0.0106) 124.12 (0.78) 116.49 (0.76) C25 - C26 C30 C26 - Distance Angles C25 1.3601 (0.0115) C27 1.3897 (0.0119) 120.91 (0.82) C26 - C25 C27 - Distance Angles C26 1.3897 (0.0119) C28 1.3993 (0.0138) 119.88 (0.82) C31 1.4851 (0.0117) 120.51 (0.81) 119.53 (0.82) C27 - C26 C28 C28 - Distance Angles C29 1.3510 (0.0154) C27 1.3993 (0.0138) 120.12 (0.96) C28 - C29 C29 - Distance Angles C28 1.3510 (0.0154) C30 1.4203 (0.0151) 119.65 (1.02) C29 - C28 C30 - Distance Angles O1 1.3741 (0.0118) C25 1.3915 (0.0136) 120.29 (0.89) C29 1.4203 (0.0152) 119.60 (0.95) 120.08 (0.91) C30 - O1 C25 C32 - Distance Angles N1 1.4619 (0.0100) P1 1.8369 (0.0077) 112.61 (0.50) C32 - N1 C33 - Distance Angles N1 1.4466 (0.0114) P2 1.8507 (0.0090) 111.46 (0.59) C33 - N1 C31 - Distance Angles O2 1.2527 (0.0106) O3 1.2878 (0.0104) 123.92 (0.80) C27 1.4851 (0.0117) 119.17 (0.76) 116.91 (0.79) C31 - O2 O3 Specified hydrogen bonds (with su's except fixed and riding H) D-H H...A D...A <(DHA) 0.84 1.78 2.606(9) 167.0 O3-H3...O2_$1 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)