++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Version 2008/4 + + Copyright(c) 2008 Bruker Analytical X-ray Solutions All Rights Reserved + + UDel7Mo started at 10:32:34 on 30-Jan-2011 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL UDel7Mo in P2(1)/c CELL 0.71073 4.6880 15.1104 12.8275 90.000 97.727 90.000 ZERR 4.00 0.0011 0.0036 0.0030 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O F Cl UNIT 32 12 4 4 20 4 V = 900.42 F(000) = 512.0 Mu = 0.48 mm-1 Cell Wt = 1038.26 Rho = 1.915 L.S. 4 EXTI 0.002617 ACTA BOND $H FMAP 2 PLAN -2 SIZE 0.024 0.036 0.978 CONF WGHT 0.024200 0.595200 FVAR 0.201940 TEMP -173.150 C1 1 1.079075 0.771161 0.594733 11.000000 0.020100 = 0.022340 0.020010 -0.001410 0.001500 0.005450 F1 5 1.233707 0.745157 0.685268 11.000000 0.027520 = 0.029160 0.026710 -0.000450 -0.006770 0.002820 C2 1 1.154786 0.849273 0.549748 11.000000 0.017450 = 0.022020 0.028860 -0.007320 0.003440 -0.002440 F2 5 1.378670 0.897133 0.596160 11.000000 0.024620 = 0.028320 0.042000 -0.007050 -0.000640 -0.007750 C3 1 0.999722 0.878547 0.457681 11.000000 0.026850 = 0.017320 0.028690 0.000260 0.010000 -0.002410 F3 5 1.074784 0.953442 0.411940 11.000000 0.041460 = 0.023300 0.035000 0.003620 0.010410 -0.006810 C4 1 0.766848 0.830420 0.411920 11.000000 0.026420 = 0.024750 0.016910 0.000860 0.002210 0.002490 F4 5 0.608388 0.860279 0.323475 11.000000 0.040750 = 0.032260 0.024020 0.006010 -0.004100 -0.001750 C5 1 0.694440 0.752546 0.456881 11.000000 0.016820 = 0.022700 0.021520 -0.004920 0.002690 -0.000850 F5 5 0.465586 0.706641 0.410813 11.000000 0.021140 = 0.026970 0.027740 -0.001660 -0.002030 -0.003850 C6 1 0.850569 0.720389 0.548438 11.000000 0.017930 = 0.018900 0.021520 -0.000250 0.005410 0.001860 N1 3 0.773736 0.639466 0.592618 11.000000 0.015850 = 0.020590 0.024980 0.003210 0.007820 0.000880 AFIX 43 H1 2 0.597891 0.633073 0.608355 11.000000 0.031920 AFIX 0 C7 1 0.962367 0.571350 0.611533 11.000000 0.018900 = 0.022380 0.015850 -0.002730 0.000810 0.000100 O1 4 1.212025 0.575211 0.594150 11.000000 0.014660 = 0.024820 0.032050 0.001730 0.005740 0.000400 C8 1 0.830226 0.489690 0.654546 11.000000 0.017690 = 0.021850 0.025100 0.001060 0.003660 0.002680 AFIX 23 H3 2 0.694555 0.461926 0.598152 11.000000 0.030470 H2 2 0.720347 0.507162 0.711990 11.000000 0.031970 AFIX 0 Cl1 6 1.098800 0.412160 0.702904 11.000000 0.023160 = 0.025250 0.036450 0.006770 0.005100 0.004210 HKLF 4 1 1 0 0 0 1 0 0 0 1 Covalent radii and connectivity table for UDel7Mo in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 CL 0.990 C1 - F1 C2 C6 F1 - C1 C2 - F2 C3 C1 F2 - C2 C3 - F3 C2 C4 F3 - C3 C4 - F4 C5 C3 F4 - C4 C5 - F5 C4 C6 F5 - C5 C6 - C1 C5 N1 N1 - C7 C6 C7 - O1 N1 C8 O1 - C7 C8 - C7 Cl1 Cl1 - C8 10040 Reflections read, of which 245 rejected -5 =< h =< 5, -18 =< k =< 18, -15 =< l =< 15, Max. 2-theta = 50.69 0 Systematic absence violations 0 Inconsistent equivalents 1653 Unique reflections, of which 0 suppressed R(int) = 0.0381 R(sigma) = 0.0249 Friedel opposites merged Maximum memory for data reduction = 1417 / 16408 Default effective X-H distances for T = -173.2 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 = 1776 / 188790 wR2 = 0.0671 before cycle 1 for 1653 data and 149 / 149 parameters GooF = S = 1.051; Restrained GooF = 1.051 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0242 * P )^2 + 0.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.20216 0.00043 0.521 OSF 2 0.00282 0.00116 0.178 EXTI Mean shift/esd = 0.384 Maximum = -1.255 for U11 Cl1 Max. shift = 0.003 A for C6 Max. dU = 0.002 for H2 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1776 / 188790 wR2 = 0.0655 before cycle 2 for 1653 data and 149 / 149 parameters GooF = S = 1.026; Restrained GooF = 1.026 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0242 * P )^2 + 0.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.20221 0.00042 0.104 OSF 2 0.00288 0.00114 0.048 EXTI Mean shift/esd = 0.127 Maximum = -0.468 for U11 Cl1 Max. shift = 0.001 A for C3 Max. dU = 0.001 for H2 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1776 / 188790 wR2 = 0.0654 before cycle 3 for 1653 data and 149 / 149 parameters GooF = S = 1.024; Restrained GooF = 1.024 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0242 * P )^2 + 0.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.20220 0.00042 -0.006 OSF 2 0.00288 0.00114 -0.001 EXTI Mean shift/esd = 0.003 Maximum = -0.017 for U11 Cl1 Max. shift = 0.000 A for C2 Max. dU = 0.000 for H1 Least-squares cycle 4 Maximum vector length = 511 Memory required = 1776 / 188790 wR2 = 0.0654 before cycle 4 for 1653 data and 149 / 149 parameters GooF = S = 1.024; Restrained GooF = 1.024 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0242 * P )^2 + 0.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.20220 0.00042 -0.010 OSF 2 0.00287 0.00114 -0.002 EXTI Mean shift/esd = 0.002 Maximum = -0.012 for U33 C3 Max. shift = 0.000 A for C2 Max. dU = 0.000 for H2 Largest correlation matrix elements 0.580 EXTI / OSF Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.5979 0.6332 0.6084 43 0.880 0.000 N1 C7 C6 H3 0.6947 0.4619 0.5981 23 0.990 0.000 C8 C7 Cl1 H2 0.7202 0.5071 0.7119 23 0.990 0.000 C8 C7 Cl1 UDel7Mo in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 1.07953 0.77114 0.59491 1.00000 0.02041 0.02295 0.02080 -0.00187 0.00214 0.00518 0.02145 0.00328 0.00038 0.00012 0.00014 0.00000 0.00094 0.00098 0.00096 0.00075 0.00076 0.00076 0.00041 F1 1.23379 0.74515 0.68532 1.00000 0.02716 0.02909 0.02676 -0.00053 -0.00711 0.00302 0.02865 0.00187 0.00023 0.00007 0.00008 0.00000 0.00060 0.00063 0.00061 0.00048 0.00047 0.00050 0.00028 C2 1.15521 0.84939 0.54987 1.00000 0.01854 0.02240 0.02916 -0.00723 0.00285 -0.00229 0.02340 0.00329 0.00039 0.00012 0.00015 0.00000 0.00093 0.00098 0.00102 0.00079 0.00079 0.00076 0.00042 F2 1.37865 0.89715 0.59617 1.00000 0.02448 0.02863 0.04204 -0.00680 -0.00057 -0.00767 0.03218 0.00193 0.00023 0.00007 0.00009 0.00000 0.00060 0.00064 0.00071 0.00052 0.00051 0.00049 0.00029 C3 0.99992 0.87870 0.45748 1.00000 0.02786 0.01817 0.02910 -0.00023 0.01021 -0.00245 0.02446 0.00347 0.00041 0.00012 0.00015 0.00000 0.00104 0.00094 0.00104 0.00078 0.00083 0.00078 0.00043 F3 1.07493 0.95345 0.41190 1.00000 0.04111 0.02358 0.03555 0.00368 0.01042 -0.00652 0.03294 0.00208 0.00025 0.00007 0.00009 0.00000 0.00072 0.00061 0.00067 0.00050 0.00054 0.00051 0.00030 C4 0.76634 0.83054 0.41176 1.00000 0.02651 0.02562 0.01839 0.00079 0.00238 0.00212 0.02357 0.00341 0.00041 0.00013 0.00014 0.00000 0.00104 0.00102 0.00092 0.00077 0.00077 0.00080 0.00042 F4 0.60830 0.86030 0.32346 1.00000 0.04074 0.03246 0.02415 0.00606 -0.00405 -0.00208 0.03322 0.00204 0.00026 0.00008 0.00009 0.00000 0.00072 0.00066 0.00059 0.00049 0.00051 0.00053 0.00030 C5 0.69396 0.75245 0.45679 1.00000 0.01734 0.02318 0.02123 -0.00447 0.00213 -0.00044 0.02063 0.00314 0.00037 0.00012 0.00014 0.00000 0.00090 0.00098 0.00093 0.00076 0.00074 0.00076 0.00040 F5 0.46559 0.70662 0.41077 1.00000 0.02114 0.02728 0.02799 -0.00190 -0.00204 -0.00385 0.02596 0.00184 0.00022 0.00007 0.00008 0.00000 0.00057 0.00060 0.00060 0.00047 0.00044 0.00046 0.00027 C6 0.85023 0.72033 0.54867 1.00000 0.01857 0.01941 0.02258 -0.00054 0.00596 0.00197 0.01990 0.00330 0.00038 0.00012 0.00014 0.00000 0.00090 0.00093 0.00095 0.00073 0.00074 0.00072 0.00040 N1 0.77382 0.63955 0.59269 1.00000 0.01588 0.02130 0.02495 0.00295 0.00678 0.00035 0.02034 0.00275 0.00032 0.00010 0.00012 0.00000 0.00077 0.00081 0.00083 0.00063 0.00063 0.00062 0.00035 H1 0.59794 0.63320 0.60840 1.00000 0.03123 0.00000 0.00587 C7 0.96191 0.57128 0.61166 1.00000 0.01904 0.02246 0.01725 -0.00259 0.00122 0.00041 0.01969 0.00320 0.00038 0.00012 0.00014 0.00000 0.00094 0.00098 0.00090 0.00071 0.00071 0.00073 0.00040 O1 1.21189 0.57515 0.59417 1.00000 0.01492 0.02540 0.03272 0.00190 0.00592 0.00033 0.02410 0.00232 0.00026 0.00008 0.00010 0.00000 0.00066 0.00072 0.00076 0.00057 0.00054 0.00053 0.00031 C8 0.83024 0.48969 0.65452 1.00000 0.01779 0.02203 0.02611 0.00120 0.00344 0.00214 0.02193 0.00339 0.00038 0.00012 0.00015 0.00000 0.00091 0.00096 0.00099 0.00078 0.00075 0.00075 0.00041 H3 0.69474 0.46192 0.59808 1.00000 0.03244 0.00000 0.00568 H2 0.72017 0.50710 0.71193 1.00000 0.03450 0.00000 0.00579 Cl1 1.09884 0.41217 0.70292 1.00000 0.02270 0.02499 0.03636 0.00661 0.00498 0.00404 0.02792 0.00090 0.00010 0.00003 0.00004 0.00000 0.00026 0.00026 0.00029 0.00020 0.00019 0.00019 0.00015 Final Structure Factor Calculation for UDel7Mo in P2(1)/c Total number of l.s. parameters = 149 Maximum vector length = 511 Memory required = 1627 / 25039 wR2 = 0.0654 before cycle 5 for 1653 data and 0 / 149 parameters GooF = S = 1.023; Restrained GooF = 1.023 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0242 * P )^2 + 0.60 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0273 for 1408 Fo > 4sig(Fo) and 0.0358 for all 1653 data wR2 = 0.0654, GooF = S = 1.023, Restrained GooF = 1.023 for all data Occupancy sum of asymmetric unit = 16.00 for non-hydrogen and 3.00 for hydrogen atoms Principal mean square atomic displacements U 0.0279 0.0204 0.0161 C1 0.0400 0.0286 0.0173 F1 0.0338 0.0200 0.0165 C2 0.0455 0.0341 0.0169 F2 0.0343 0.0219 0.0172 C3 0.0445 0.0353 0.0190 F3 0.0283 0.0241 0.0183 C4 0.0472 0.0328 0.0197 F4 0.0268 0.0180 0.0171 C5 0.0318 0.0289 0.0172 F5 0.0240 0.0204 0.0152 C6 0.0273 0.0201 0.0136 N1 0.0238 0.0192 0.0160 C7 0.0333 0.0249 0.0140 O1 0.0265 0.0225 0.0169 C8 0.0395 0.0250 0.0193 Cl1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.014 0.025 0.037 0.051 0.066 0.086 0.109 0.139 0.194 1.000 Number in group 180. 155. 171. 166. 160. 162. 163. 165. 166. 165. GooF 0.859 1.036 0.886 1.051 1.028 1.131 0.971 1.105 1.051 1.104 K 0.766 1.009 0.982 1.026 1.006 1.022 1.013 0.997 0.994 1.002 Resolution(A) 0.83 0.86 0.89 0.93 0.98 1.05 1.13 1.23 1.42 1.79 inf Number in group 171. 162. 165. 166. 164. 171. 157. 166. 167. 164. GooF 0.997 0.924 0.866 0.938 0.815 0.898 0.906 0.837 1.306 1.518 K 1.009 1.004 0.991 1.001 0.994 0.996 1.001 0.998 1.015 1.000 R1 0.077 0.062 0.060 0.047 0.034 0.035 0.029 0.021 0.027 0.022 Recommended weighting scheme: WGHT 0.0311 0.4288 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)/esd Fc/Fc(max) Resolution(A) 2 4 1 1095.76 931.43 4.57 0.195 1.92 -1 7 3 421.30 344.31 4.22 0.118 1.82 2 0 0 181.00 131.51 4.09 0.073 2.32 -1 5 5 147.66 111.10 3.77 0.067 1.86 -2 1 1 753.55 869.19 3.70 0.188 2.31 2 5 3 421.64 354.37 3.65 0.120 1.63 3 6 10 240.20 180.45 3.62 0.086 0.87 1 3 5 1881.98 1683.61 3.52 0.262 1.95 -2 0 2 419.90 347.16 3.50 0.119 2.28 2 1 4 69.37 47.26 3.31 0.044 1.75 -2 12 4 30.30 13.14 3.29 0.023 1.07 -3 11 7 375.77 315.49 3.20 0.113 0.93 1 3 7 92.68 121.25 3.16 0.070 1.54 0 5 5 462.87 526.99 2.94 0.146 1.95 1 5 1 144.11 177.00 2.88 0.085 2.45 0 8 2 33.67 51.04 2.88 0.046 1.81 -2 4 4 737.30 658.16 2.87 0.164 1.77 3 13 5 101.43 72.31 2.86 0.054 0.85 -1 6 5 305.77 262.81 2.82 0.103 1.73 1 7 3 11.54 2.52 2.81 0.010 1.74 0 1 8 27.35 14.97 2.78 0.025 1.58 -3 1 1 157.81 126.74 2.77 0.072 1.55 2 2 2 234.75 198.76 2.76 0.090 2.02 2 4 3 3373.72 3113.60 2.75 0.356 1.72 -1 3 5 186.85 156.27 2.72 0.080 2.14 -1 6 4 610.82 546.63 2.67 0.149 1.87 1 7 4 51.37 35.19 2.64 0.038 1.63 1 10 0 130.77 106.35 2.63 0.066 1.44 -2 0 14 48.43 74.08 2.62 0.055 0.89 -3 9 11 63.63 88.19 2.56 0.060 0.85 2 2 1 2630.56 2436.05 2.53 0.315 2.14 2 3 5 236.85 202.82 2.52 0.091 1.53 1 5 5 730.53 661.95 2.51 0.164 1.73 -1 5 4 7101.57 6629.90 2.51 0.519 2.06 -3 0 12 -4.35 12.20 2.50 0.022 0.93 -3 7 10 226.70 190.04 2.49 0.088 0.95 1 3 10 214.85 250.99 2.48 0.101 1.15 1 0 4 1785.43 1939.20 2.47 0.281 2.47 1 2 1 2038.55 2198.50 2.44 0.299 3.66 0 10 0 112.18 88.30 2.44 0.060 1.51 0 2 5 66.81 84.55 2.41 0.059 2.41 1 5 12 823.97 917.46 2.41 0.193 0.95 -2 0 4 699.91 773.08 2.41 0.177 2.01 2 9 6 61.21 40.24 2.38 0.040 1.11 -1 3 4 123.64 102.39 2.37 0.065 2.45 0 0 10 3009.06 3249.95 2.33 0.363 1.27 3 9 7 74.00 54.06 2.31 0.047 0.92 -3 0 2 -4.42 6.11 2.30 0.016 1.55 -2 6 1 404.22 361.20 2.30 0.121 1.71 0 6 2 301.31 339.04 2.30 0.117 2.34 Bond lengths and angles C1 - Distance Angles F1 1.3404 (0.0020) C2 1.3830 (0.0027) 118.23 (0.16) C6 1.3876 (0.0026) 120.30 (0.16) 121.47 (0.17) C1 - F1 C2 F1 - Distance Angles C1 1.3404 (0.0020) F1 - C2 - Distance Angles F2 1.3429 (0.0021) C3 1.3780 (0.0027) 119.88 (0.17) C1 1.3830 (0.0027) 120.22 (0.17) 119.90 (0.17) C2 - F2 C3 F2 - Distance Angles C2 1.3429 (0.0021) F2 - C3 - Distance Angles F3 1.3403 (0.0022) C2 1.3780 (0.0027) 120.44 (0.17) C4 1.3784 (0.0027) 119.96 (0.17) 119.60 (0.17) C3 - F3 C2 F3 - Distance Angles C3 1.3403 (0.0022) F3 - C4 - Distance Angles F4 1.3448 (0.0021) C5 1.3761 (0.0026) 120.08 (0.17) C3 1.3784 (0.0027) 119.87 (0.17) 120.05 (0.17) C4 - F4 C5 F4 - Distance Angles C4 1.3448 (0.0021) F4 - C5 - Distance Angles F5 1.3432 (0.0020) C4 1.3761 (0.0026) 118.98 (0.16) C6 1.3890 (0.0025) 119.41 (0.16) 121.60 (0.17) C5 - F5 C4 F5 - Distance Angles C5 1.3432 (0.0020) F5 - C6 - Distance Angles C1 1.3876 (0.0026) C5 1.3890 (0.0025) 117.34 (0.17) N1 1.4111 (0.0023) 122.10 (0.16) 120.56 (0.16) C6 - C1 C5 N1 - Distance Angles C7 1.3577 (0.0023) C6 1.4111 (0.0023) 122.36 (0.15) H1 0.8800 118.82 118.82 N1 - C7 C6 C7 - Distance Angles O1 1.2238 (0.0021) N1 1.3577 (0.0023) 123.07 (0.17) C8 1.5147 (0.0026) 123.54 (0.16) 113.39 (0.15) C7 - O1 N1 O1 - Distance Angles C7 1.2238 (0.0021) O1 - C8 - Distance Angles C7 1.5147 (0.0026) Cl1 1.7700 (0.0018) 111.13 (0.13) H3 0.9900 109.41 109.41 H2 0.9900 109.41 109.41 108.02 C8 - C7 Cl1 H3 Cl1 - Distance Angles C8 1.7700 (0.0018) Cl1 - Selected torsion angles 0.30 ( 0.26) F1 - C1 - C2 - F2 -179.81 ( 0.16) C6 - C1 - C2 - F2 -179.37 ( 0.16) F1 - C1 - C2 - C3 0.52 ( 0.28) C6 - C1 - C2 - C3 1.76 ( 0.27) F2 - C2 - C3 - F3 -178.58 ( 0.16) C1 - C2 - C3 - F3 -178.36 ( 0.17) F2 - C2 - C3 - C4 1.30 ( 0.28) C1 - C2 - C3 - C4 -2.30 ( 0.27) F3 - C3 - C4 - F4 177.83 ( 0.17) C2 - C3 - C4 - F4 178.13 ( 0.16) F3 - C3 - C4 - C5 -1.75 ( 0.29) C2 - C3 - C4 - C5 0.48 ( 0.27) F4 - C4 - C5 - F5 -179.95 ( 0.16) C3 - C4 - C5 - F5 -179.19 ( 0.16) F4 - C4 - C5 - C6 0.39 ( 0.28) C3 - C4 - C5 - C6 178.06 ( 0.15) F1 - C1 - C6 - C5 -1.83 ( 0.26) C2 - C1 - C6 - C5 -1.30 ( 0.26) F1 - C1 - C6 - N1 178.81 ( 0.16) C2 - C1 - C6 - N1 -178.28 ( 0.16) F5 - C5 - C6 - C1 1.38 ( 0.26) C4 - C5 - C6 - C1 1.08 ( 0.25) F5 - C5 - C6 - N1 -179.26 ( 0.17) C4 - C5 - C6 - N1 -57.19 ( 0.25) C1 - C6 - N1 - C7 123.47 ( 0.19) C5 - C6 - N1 - C7 1.52 ( 0.27) C6 - N1 - C7 - O1 -177.41 ( 0.15) C6 - N1 - C7 - C8 13.24 ( 0.23) O1 - C7 - C8 - Cl1 -167.83 ( 0.13) N1 - C7 - C8 - Cl1 FMAP and GRID set by program FMAP 2 1 13 GRID -5.000 24 -2 5.000 1 2 R1 = 0.0356 for 1653 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.27 at -0.0012 0.7324 0.5585 [ 0.71 A from C6 ] Deepest hole -0.25 at 0.0618 0.4118 0.7614 [ 0.79 A from CL1 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 2025 / 19768 Molecule 1 scale 0.607 inches = 1.543 cm per Angstrom F1 F5 F5 CL1 F3 C8 F4 O1 O1 F4 C7 O1 N1 F1 F5 2 F1 C6 1 CL1 C1 F5 CL1 C5 C2 F2 C4 F1 C3 F4 F3 F3 N1 F2 CL1 Atom Peak x y z Sof Height Distances and Angles C1 0.00 1.0795 0.7711 0.5949 1.000 2.9 0 F1 1.340 0 C2 1.383 118.2 0 C6 1.388 120.3 121.5 0 1 0.810 116.3 120.2 22.9 0 2 1.828 104.2 137.2 16.9 22.2 F1 0.00 1.2338 0.7451 0.6853 1.000 2.8 0 C1 1.340 0 F2 2.693 61.3 0 N1 2.814 60.5 121.8 0 O1 2.818 85.6 126.7 47.5 0 1 1.848 23.1 82.5 40.3 63.6 13 H1 2.684 99.4 99.9 88.7 42.5 86.8 7 F4 2.815 158.2 125.3 108.8 74.3 138.0 60.1 11 F5 3.038 146.7 97.0 133.9 127.0 163.2 109.7 54.8 22 CL1 3.385 85.5 72.6 103.4 149.6 101.3 167.9 116.1 62.9 C2 0.00 1.1552 0.8494 0.5499 1.000 2.8 0 C1 1.383 0 F2 1.343 120.2 0 C3 1.378 119.9 119.9 0 1 1.922 21.4 138.5 100.6 F2 0.00 1.3787 0.8971 0.5962 1.000 2.6 0 F1 2.693 0 C2 1.343 60.2 0 F3 2.726 120.1 59.9 5 F3 3.094 115.2 83.4 57.8 C3 0.00 0.9999 0.8787 0.4575 1.000 2.9 0 C2 1.378 0 F3 1.340 120.4 0 C4 1.378 119.6 120.0 F3 0.00 1.0749 0.9534 0.4119 1.000 2.9 0 F2 2.726 0 C3 1.340 59.7 0 F4 2.718 119.8 60.1 5 F3 2.830 67.6 87.9 108.6 20 H2 2.925 173.3 113.7 53.7 115.2 4 F2 3.093 122.2 114.2 81.5 54.6 61.0 23 CL1 3.377 143.8 153.1 95.2 111.9 42.0 68.3 C4 0.00 0.7663 0.8305 0.4118 1.000 3.1 0 C3 1.378 0 F4 1.345 119.9 0 C5 1.376 120.0 120.1 F4 0.00 0.6083 0.8603 0.3235 1.000 3.3 0 F3 2.718 0 C4 1.345 60.0 0 F5 2.701 120.2 60.2 20 H2 2.557 67.3 127.0 170.6 14 H1 2.754 107.7 142.1 118.3 52.3 3 F1 2.815 162.7 124.6 66.8 104.4 57.6 12 N1 3.159 96.1 127.8 119.7 51.7 15.2 67.8 C5 0.00 0.6940 0.7524 0.4568 1.000 3.2 0 C4 1.376 0 F5 1.343 119.0 0 C6 1.389 121.6 119.4 0 2 1.771 139.4 101.2 19.0 0 1 1.826 103.2 136.8 20.5 36.3 F5 0.04 0.4656 0.7066 0.4108 1.000 3.4 0 F4 2.701 0 C5 1.343 60.8 0 N1 2.766 122.3 61.5 0 H1 2.760 133.5 74.7 18.3 18 H3 2.653 153.1 135.9 78.3 71.4 3 F1 3.038 58.4 117.2 166.0 168.0 97.3 21 CL1 3.212 94.8 88.3 83.5 96.6 68.8 82.5 C6 0.00 0.8502 0.7203 0.5487 1.000 3.0 0 C1 1.388 0 C5 1.389 117.3 0 N1 1.411 122.1 120.6 0 2 0.643 124.1 116.3 15.4 0 1 0.715 26.2 116.8 116.4 111.0 N1 0.00 0.7738 0.6396 0.5927 1.000 3.1 0 F1 2.814 0 F5 2.766 115.6 0 C6 1.411 57.1 58.5 0 H1 0.880 130.8 80.4 118.8 0 C7 1.358 85.0 133.0 122.4 118.8 0 H3 2.712 130.5 109.0 155.4 75.6 48.0 0 H2 2.552 108.9 135.3 165.7 66.8 53.9 35.3 0 2 0.809 60.6 56.9 12.2 127.0 113.4 143.5 165.8 0 1 1.844 40.4 76.8 20.3 136.2 104.0 147.6 147.7 20.3 15 O1 2.811 149.2 75.5 126.2 18.7 108.8 61.7 63.7 130.4 146.3 8 F4 3.160 82.8 128.6 118.8 55.2 93.9 85.7 51.9 130.3 116.3 69.2 H1 0.00 0.5979 0.6332 0.6084 1.000 3.5 0 F5 2.760 0 N1 0.880 81.2 0 2 1.512 61.1 25.3 15 O1 1.997 90.2 153.2 149.9 1 F1 2.684 90.5 132.6 113.6 72.4 8 F4 2.754 151.3 109.6 119.3 90.1 62.3 C7 0.00 0.9619 0.5713 0.6117 1.000 2.5 0 N1 1.358 0 O1 1.224 123.1 0 C8 1.515 113.4 123.5 0 2 1.836 23.8 99.6 136.6 O1 0.00 1.2119 0.5752 0.5942 1.000 1.8 0 F1 2.818 0 C7 1.224 87.1 0 H3 2.973 120.1 33.5 0 CL1 2.914 124.8 68.4 45.9 13 H1 1.997 65.2 151.9 169.1 123.2 19 H3 2.622 125.7 116.6 97.6 109.5 85.2 17 H3 2.833 124.0 138.6 107.7 71.2 63.4 69.7 C8 0.00 0.8302 0.4897 0.6545 1.000 2.6 0 C7 1.515 0 H3 0.990 109.4 0 H2 0.990 109.4 108.0 0 CL1 1.770 111.1 109.4 109.4 H3 0.00 0.6947 0.4619 0.5981 1.000 2.6 0 N1 2.712 0 O1 2.973 46.8 0 C8 0.990 61.5 47.5 16 O1 2.622 98.4 82.4 127.3 9 F5 2.653 171.0 141.1 126.0 80.6 15 O1 2.833 60.9 107.7 100.9 110.3 111.0 H2 0.00 0.7202 0.5071 0.7119 1.000 3.2 0 N1 2.552 0 C8 0.990 70.1 8 F4 2.557 76.4 142.3 15 O1 2.837 62.6 100.6 78.1 6 F3 2.925 106.0 114.5 59.0 137.0 CL1 0.01 1.0988 0.4122 0.7029 1.000 1.9 0 O1 2.914 0 C8 1.770 55.9 10 F5 3.212 95.0 132.5 9 F5 3.363 115.3 73.7 90.9 6 F3 3.377 84.2 77.4 141.9 123.8 2 F1 3.385 163.1 107.2 97.6 53.5 92.6 1 0.27 0.9988 0.7324 0.5585 1.000 2.8 0 C1 0.810 0 F1 1.848 40.6 0 C2 1.922 38.5 76.6 0 C5 1.826 123.5 158.2 94.3 0 C6 0.715 130.9 129.3 126.5 42.8 0 N1 1.844 130.6 99.3 161.5 83.0 43.3 0 2 1.120 141.9 113.8 158.7 69.2 32.4 14.5 2 0.24 0.8328 0.6792 0.5589 1.000 3.0 0 C1 1.828 0 C5 1.771 82.4 0 C6 0.643 39.0 44.7 0 N1 0.809 132.6 137.8 152.4 0 H1 1.512 135.6 112.5 130.5 27.7 0 C7 1.836 114.6 153.9 152.7 42.7 70.1 0 1 1.120 15.9 74.6 36.5 145.2 151.4 116.4 Code Atom x y z Height Symmetry Transformation 1 F1 0.2338 0.7451 0.6853 5.1 -1.0000+X 0.0000+Y 0.0000+Z 2 F1 0.7662 0.2451 0.8147 2.5 2.0000-X -0.5000+Y 1.5000-Z 3 F1 0.2338 0.7549 0.1853 3.2 -1.0000+X 1.5000-Y -0.5000+Z 4 F2 0.6213 1.1029 0.4038 4.5 2.0000-X 2.0000-Y 1.0000-Z 5 F3 0.9251 1.0466 0.5881 4.2 2.0000-X 2.0000-Y 1.0000-Z 6 F3 1.0749 0.5466 0.9119 3.3 0.0000+X 1.5000-Y 0.5000+Z 7 F4 1.6083 0.6397 0.8235 2.0 1.0000+X 1.5000-Y 0.5000+Z 8 F4 0.6083 0.6397 0.8235 4.4 0.0000+X 1.5000-Y 0.5000+Z 9 F5 0.5344 0.2934 0.5892 2.4 1.0000-X 1.0000-Y 1.0000-Z 10 F5 1.5344 0.2934 0.5892 0.0 2.0000-X 1.0000-Y 1.0000-Z 11 F5 1.4656 0.7934 0.9108 3.2 1.0000+X 1.5000-Y 0.5000+Z 12 N1 0.7738 0.8604 0.0927 2.0 0.0000+X 1.5000-Y -0.5000+Z 13 H1 1.5979 0.6332 0.6084 1.2 1.0000+X 0.0000+Y 0.0000+Z 14 H1 0.5979 0.8668 0.1084 2.5 0.0000+X 1.5000-Y -0.5000+Z 15 O1 0.2119 0.5751 0.5942 4.2 -1.0000+X 0.0000+Y 0.0000+Z 16 O1 0.7881 0.4249 0.4058 1.6 2.0000-X 1.0000-Y 1.0000-Z 17 H3 1.6947 0.4619 0.5981 0.3 1.0000+X 0.0000+Y 0.0000+Z 18 H3 0.3053 0.5381 0.4019 3.1 1.0000-X 1.0000-Y 1.0000-Z 19 H3 1.3053 0.5381 0.4019 0.7 2.0000-X 1.0000-Y 1.0000-Z 20 H2 0.7202 0.9929 0.2119 3.1 0.0000+X 1.5000-Y -0.5000+Z 21 CL1 0.9012 0.5878 0.2971 1.5 2.0000-X 1.0000-Y 1.0000-Z 22 CL1 0.9012 0.9122 0.7971 4.6 2.0000-X 0.5000+Y 1.5000-Z 23 CL1 1.0988 1.0878 0.2029 2.5 0.0000+X 1.5000-Y -0.5000+Z Time profile in seconds ----------------------- 0.02: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.03: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.00: Set up l.s. refinement 0.00: Generate idealized H-atoms 0.02: Structure factors and derivatives 0.09: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.02: Solve l.s. equations 0.00: Generate HTAB table 0.00: Other dependent quantities, CIF, tables 0.02: Analysis of variance 0.02: Merge reflections for Fourier and .fcf 0.02: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + udel7mo finished at 10:32:34 Total CPU time: 0.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++