============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C5 1 0.29268 0.15704 -4.10611 0.00000 0.00000 0.00000 C5 1 -1.13999 0.15704 -3.95553 0.00000 0.00000 0.00000 C4 1 0.79371 -1.20602 -3.85821 0.00000 0.00000 0.00000 C8 1 1.06184 1.27442 -3.70516 0.00000 0.00000 0.00000 C4 1 -1.57854 -1.20602 -3.60888 0.00000 0.00000 0.00000 C3 1 -0.37547 -2.06385 -3.57236 0.00000 0.00000 0.00000 C8 1 -1.80898 1.27442 -3.40342 0.00000 0.00000 0.00000 C12 1 0.37529 2.44666 -3.29331 0.00000 0.00000 0.00000 C13 1 2.35623 1.06390 -3.21310 0.00000 0.00000 0.00000 C7 1 2.01492 -1.41039 -3.20634 0.00000 0.00000 0.00000 C12 1 -1.05181 2.44666 -3.14332 0.00000 0.00000 0.00000 C11 1 2.84773 -0.28205 -2.93423 0.00000 0.00000 0.00000 C7 1 -2.63753 -1.41039 -2.71735 0.00000 0.00000 0.00000 C13 1 -2.97278 1.06390 -2.65300 0.00000 0.00000 0.00000 C6 1 -0.27783 -3.11517 -2.64336 0.00000 0.00000 0.00000 C10 1 2.15438 -2.55118 -2.37792 0.00000 0.00000 0.00000 C11 1 -3.39556 -0.28205 -2.27803 0.00000 0.00000 0.00000 C17 1 0.96224 3.31383 -2.27185 0.00000 0.00000 0.00000 C16 1 2.91795 1.92845 -2.18038 0.00000 0.00000 0.00000 C9 1 0.99526 -3.39326 -2.06999 0.00000 0.00000 0.00000 C17 1 -1.41356 3.31383 -2.02214 0.00000 0.00000 0.00000 C10 1 -2.60170 -2.55118 -1.87803 0.00000 0.00000 0.00000 C9 1 -1.40389 -3.39326 -1.81783 0.00000 0.00000 0.00000 C18 1 3.71592 -0.29060 -1.78034 0.00000 0.00000 0.00000 C22 1 2.17412 2.99888 -1.61282 0.00000 0.00000 0.00000 C16 1 -3.30752 1.92845 -1.52606 0.00000 0.00000 0.00000 C19 1 -0.15943 3.88763 -1.51684 0.00000 0.00000 0.00000 C20 1 3.75305 1.08833 -1.33045 0.00000 0.00000 0.00000 C15 1 3.03028 -2.51605 -1.22379 0.00000 0.00000 0.00000 C22 1 -2.46194 2.99888 -1.12555 0.00000 0.00000 0.00000 C18 1 -4.00487 -0.29060 -0.96885 0.00000 0.00000 0.00000 C23 1 3.72121 -1.34660 -0.84359 0.00000 0.00000 0.00000 C14 1 1.12442 -3.90324 -0.72807 0.00000 0.00000 0.00000 C15 1 -3.21850 -2.51605 -0.56702 0.00000 0.00000 0.00000 C20 1 -3.94765 1.08833 -0.52107 0.00000 0.00000 0.00000 C14 1 -1.25122 -3.90324 -0.47838 0.00000 0.00000 0.00000 C21 1 2.35886 -3.34116 -0.24856 0.00000 0.00000 0.00000 C22 1 2.32200 3.29958 -0.20589 0.00000 0.00000 0.00000 C19 1 -0.01964 4.17188 -0.18688 0.00000 0.00000 0.00000 C23 1 -3.81528 -1.34660 -0.05147 0.00000 0.00000 0.00000 C20 1 3.89297 1.37285 0.00080 0.00000 0.00000 0.00000 C24 1 0.01473 -4.09215 0.14009 0.00000 0.00000 0.00000 C21 1 -2.35899 -3.34116 0.24731 0.00000 0.00000 0.00000 C22 1 -2.31407 3.29958 0.28137 0.00000 0.00000 0.00000 C17 1 1.25316 3.90541 0.49605 0.00000 0.00000 0.00000 C23 1 3.86847 -1.04715 0.55750 0.00000 0.00000 0.00000 C16 1 3.20869 2.51966 0.58576 0.00000 0.00000 0.00000 C17 1 -1.12264 3.90541 0.74575 0.00000 0.00000 0.00000 C20 1 -3.80773 1.37285 0.81017 0.00000 0.00000 0.00000 C18 1 4.00474 0.29670 0.96756 0.00000 0.00000 0.00000 C21 1 2.50104 -3.05205 1.10417 0.00000 0.00000 0.00000 C16 1 -3.01678 2.51966 1.24009 0.00000 0.00000 0.00000 C23 1 -3.66802 -1.04715 1.34961 0.00000 0.00000 0.00000 C15 1 3.31734 -1.93233 1.50737 0.00000 0.00000 0.00000 C24 1 0.16053 -3.79566 1.52733 0.00000 0.00000 0.00000 C21 1 -2.21681 -3.05205 1.60003 0.00000 0.00000 0.00000 C18 1 -3.71606 0.29670 1.77905 0.00000 0.00000 0.00000 C12 1 0.91854 3.55135 1.87539 0.00000 0.00000 0.00000 C13 1 2.90089 2.17147 1.96907 0.00000 0.00000 0.00000 C14 1 1.41169 -3.31908 2.00512 0.00000 0.00000 0.00000 C12 1 -0.50856 3.55135 2.02538 0.00000 0.00000 0.00000 C15 1 -2.93144 -1.93233 2.16415 0.00000 0.00000 0.00000 C11 1 3.38387 0.80818 2.16681 0.00000 0.00000 0.00000 C14 1 -0.96395 -3.31908 2.25481 0.00000 0.00000 0.00000 C13 1 -2.42811 2.17147 2.52917 0.00000 0.00000 0.00000 C8 1 1.72250 2.61787 2.58062 0.00000 0.00000 0.00000 C10 1 2.69083 -1.46032 2.72603 0.00000 0.00000 0.00000 C11 1 -2.85942 0.80818 2.82301 0.00000 0.00000 0.00000 C8 1 -1.14832 2.61787 2.88236 0.00000 0.00000 0.00000 C9 1 1.53049 -2.30488 3.02237 0.00000 0.00000 0.00000 C7 1 2.67058 -0.07713 3.03180 0.00000 0.00000 0.00000 C10 1 -2.06525 -1.46032 3.22592 0.00000 0.00000 0.00000 C9 1 -0.86866 -2.30488 3.27453 0.00000 0.00000 0.00000 C7 1 -1.98187 -0.07713 3.52080 0.00000 0.00000 0.00000 C5 1 1.09669 1.79198 3.54352 0.00000 0.00000 0.00000 C6 1 0.38625 -1.76477 3.67494 0.00000 0.00000 0.00000 C5 1 -0.33598 1.79198 3.69410 0.00000 0.00000 0.00000 C4 1 1.59589 0.42518 3.77394 0.00000 0.00000 0.00000 C4 1 -0.77637 0.42518 4.02327 0.00000 0.00000 0.00000 C3 1 0.43076 -0.42440 4.09836 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 10811.70 10794.05 10763.76 3 1 0.99628 0.72028 3.93180 2 0.99628 -0.72028 3.93180 3 -0.39914 1.19266 3.92282 4 1.98962 1.44332 3.23080 5 -0.39914 -1.19266 3.92282 6 -1.27192 0.00000 3.94264 7 1.98962 -1.44331 3.23080 8 3.06601 0.71748 2.65663 9 1.65383 2.67918 2.66356 10 -0.76038 2.33904 3.20632 11 3.06601 -0.71748 2.65664 12 0.26894 3.13884 2.62186 13 -0.76037 -2.33904 3.20632 14 1.65383 -2.67918 2.66356 15 -2.49448 0.00000 3.24752 16 -2.05056 2.39114 2.62336 17 0.26894 -3.13884 2.62186 18 3.69026 1.19444 1.42266 19 2.27374 3.12988 1.42176 20 -2.91272 1.20618 2.61740 21 3.69026 -1.19444 1.42266 22 -2.05056 -2.39114 2.62336 23 -2.91272 -1.20618 2.61740 24 0.00312 3.88166 1.41238 25 3.21958 2.33080 0.72314 26 2.27374 -3.12988 1.42176 27 4.11978 0.00000 0.68358 28 1.25808 3.87156 0.68424 29 -2.27388 3.14160 1.40378 30 3.21959 -2.33080 0.72314 31 0.00312 -3.88166 1.41238 32 -1.22361 3.78900 0.72014 33 -3.69184 1.19436 1.40482 34 -2.27388 -3.14160 1.40378 35 1.25808 -3.87156 0.68424 36 -3.69184 -1.19436 1.40482 37 -3.26802 2.37192 0.69528 38 3.21958 2.33080 -0.72315 39 4.11978 0.00000 -0.68358 40 -1.22361 -3.78900 0.72014 41 1.25808 3.87156 -0.68425 42 -4.03201 0.00001 0.71302 43 -3.26802 -2.37192 0.69528 44 3.21959 -2.33080 -0.72313 45 3.69026 1.19444 -1.42266 46 -1.22362 3.78900 -0.72014 47 2.27375 3.12988 -1.42176 48 3.69026 -1.19444 -1.42266 49 1.25808 -3.87156 -0.68424 50 0.00312 3.88166 -1.41238 51 -3.26802 2.37192 -0.69528 52 2.27375 -3.12988 -1.42176 53 -1.22361 -3.78900 -0.72014 54 -2.27388 3.14160 -1.40378 55 -4.03201 0.00000 -0.71302 56 -3.26802 -2.37192 -0.69528 57 0.00312 -3.88167 -1.41238 58 3.06600 0.71748 -2.65664 59 1.65382 2.67917 -2.66356 60 -3.69183 1.19436 -1.40482 61 3.06600 -0.71748 -2.65664 62 -2.27388 -3.14160 -1.40378 63 0.26894 3.13884 -2.62186 64 -3.69183 -1.19436 -1.40482 65 1.65382 -2.67918 -2.66356 66 1.98963 1.44331 -3.23080 67 -2.05056 2.39114 -2.62336 68 0.26894 -3.13884 -2.62186 69 1.98963 -1.44332 -3.23081 70 -2.91272 1.20618 -2.61740 71 -0.76038 2.33904 -3.20632 72 -2.05056 -2.39114 -2.62336 73 -2.91272 -1.20618 -2.61740 74 -0.76038 -2.33904 -3.20632 75 0.99628 0.72028 -3.93180 76 -2.49448 0.00000 -3.24752 77 0.99628 -0.72028 -3.93180 78 -0.39914 1.19266 -3.92282 79 -0.39914 -1.19266 -3.92281 80 -1.27192 0.00000 -3.94265 ORTHOGONALIZATION MATRIX -0.021733 0.978148 -0.206773 0.994522 0.000000 -0.104529 -0.102245 -0.207912 -0.972789 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C5 0.99628 0.72028 3.93180 0.01434 0.01398 -0.00139 C5 0.99628 -0.72028 3.93180 0.01434 -0.01398 -0.00139 C4 -0.39914 1.19266 3.92282 0.01312 -0.00460 0.00759 C8 1.98962 1.44332 3.23080 0.00534 0.00611 -0.00645 C4 -0.39914 -1.19266 3.92282 0.01312 0.00460 0.00759 C3 -1.27192 0.00000 3.94264 0.02272 0.00000 -0.01223 C8 1.98962 -1.44331 3.23080 0.00534 -0.00611 -0.00644 C12 3.06601 0.71748 2.65663 -0.00132 0.01094 -0.02004 C13 1.65383 2.67918 2.66356 -0.01402 0.01042 -0.02696 C7 -0.76038 2.33904 3.20632 -0.00163 0.00619 0.01804 C12 3.06601 -0.71748 2.65664 -0.00132 -0.01094 -0.02004 C11 0.26894 3.13884 2.62186 -0.01467 0.00094 0.01473 C7 -0.76037 -2.33904 3.20632 -0.00163 -0.00618 0.01804 C13 1.65383 -2.67918 2.66356 -0.01402 -0.01042 -0.02697 C6 -2.49448 0.00000 3.24752 0.02857 0.00000 -0.02316 C10 -2.05056 2.39114 2.62336 -0.00067 -0.00046 0.01323 C11 0.26894 -3.13884 2.62186 -0.01467 -0.00095 0.01473 C17 3.69026 1.19444 1.42266 -0.00281 0.00457 -0.00958 C16 2.27374 3.12988 1.42176 0.00608 0.00658 -0.00867 C9 -2.91272 1.20618 2.61740 0.00518 0.00590 0.01919 C17 3.69026 -1.19444 1.42266 -0.00281 -0.00457 -0.00958 C10 -2.05056 -2.39114 2.62336 -0.00067 0.00046 0.01324 C9 -2.91272 -1.20618 2.61740 0.00518 -0.00589 0.01919 C18 0.00312 3.88166 1.41238 -0.00396 -0.00417 0.00070 C22 3.21958 2.33080 0.72314 0.00756 0.01386 -0.00322 C16 2.27374 -3.12988 1.42176 0.00608 -0.00657 -0.00868 C19 4.11978 0.00000 0.68358 -0.05225 0.00000 0.00495 C20 1.25808 3.87156 0.68424 -0.00115 -0.00311 0.00429 C15 -2.27388 3.14160 1.40378 -0.00457 -0.00415 0.00931 C22 3.21959 -2.33080 0.72314 0.00756 -0.01386 -0.00322 C18 0.00312 -3.88166 1.41238 -0.00396 0.00417 0.00070 C23 -1.22361 3.78900 0.72014 -0.00904 0.00473 -0.00022 C14 -3.69184 1.19436 1.40482 0.00386 0.00304 0.00826 C15 -2.27388 -3.14160 1.40378 -0.00457 0.00415 0.00930 C20 1.25808 -3.87156 0.68424 -0.00115 0.00311 0.00429 C14 -3.69184 -1.19436 1.40482 0.00386 -0.00305 0.00826 C21 -3.26802 2.37192 0.69528 -0.02268 0.01891 -0.00676 C22 3.21958 2.33080 -0.72315 0.00756 0.01385 0.00323 C19 4.11978 0.00000 -0.68358 -0.05225 0.00000 -0.00495 C23 -1.22361 -3.78900 0.72014 -0.00904 -0.00473 -0.00022 C20 1.25808 3.87156 -0.68425 -0.00114 -0.00311 -0.00428 C24 -4.03201 0.00001 0.71302 0.04305 -0.00001 0.00689 C21 -3.26802 -2.37192 0.69528 -0.02268 -0.01892 -0.00675 C22 3.21959 -2.33080 -0.72313 0.00755 -0.01385 0.00322 C17 3.69026 1.19444 -1.42266 -0.00281 0.00457 0.00958 C23 -1.22362 3.78900 -0.72014 -0.00904 0.00473 0.00023 C16 2.27375 3.12988 -1.42176 0.00607 0.00657 0.00867 C17 3.69026 -1.19444 -1.42266 -0.00281 -0.00457 0.00957 C20 1.25808 -3.87156 -0.68424 -0.00115 0.00311 -0.00429 C18 0.00312 3.88166 -1.41238 -0.00396 -0.00417 -0.00070 C21 -3.26802 2.37192 -0.69528 -0.02268 0.01891 0.00676 C16 2.27375 -3.12988 -1.42176 0.00607 -0.00658 0.00868 C23 -1.22361 -3.78900 -0.72014 -0.00904 -0.00473 0.00022 C15 -2.27388 3.14160 -1.40378 -0.00457 -0.00415 -0.00931 C24 -4.03201 0.00000 -0.71302 0.04305 0.00000 -0.00690 C21 -3.26802 -2.37192 -0.69528 -0.02268 -0.01892 0.00675 C18 0.00312 -3.88167 -1.41238 -0.00396 0.00418 -0.00070 C12 3.06600 0.71748 -2.65664 -0.00131 0.01094 0.02005 C13 1.65382 2.67917 -2.66356 -0.01402 0.01042 0.02697 C14 -3.69183 1.19436 -1.40482 0.00386 0.00304 -0.00826 C12 3.06600 -0.71748 -2.65664 -0.00131 -0.01093 0.02004 C15 -2.27388 -3.14160 -1.40378 -0.00456 0.00415 -0.00930 C11 0.26894 3.13884 -2.62186 -0.01466 0.00095 -0.01473 C14 -3.69183 -1.19436 -1.40482 0.00386 -0.00304 -0.00827 C13 1.65382 -2.67918 -2.66356 -0.01402 -0.01042 0.02697 C8 1.98963 1.44331 -3.23080 0.00534 0.00611 0.00644 C10 -2.05056 2.39114 -2.62336 -0.00068 -0.00046 -0.01324 C11 0.26894 -3.13884 -2.62186 -0.01466 -0.00094 -0.01473 C8 1.98963 -1.44332 -3.23081 0.00534 -0.00611 0.00645 C9 -2.91272 1.20618 -2.61740 0.00518 0.00590 -0.01919 C7 -0.76038 2.33904 -3.20632 -0.00163 0.00618 -0.01804 C10 -2.05056 -2.39114 -2.62336 -0.00067 0.00046 -0.01323 C9 -2.91272 -1.20618 -2.61740 0.00518 -0.00589 -0.01920 C7 -0.76038 -2.33904 -3.20632 -0.00163 -0.00618 -0.01804 C5 0.99628 0.72028 -3.93180 0.01434 0.01398 0.00139 C6 -2.49448 0.00000 -3.24752 0.02857 0.00000 0.02316 C5 0.99628 -0.72028 -3.93180 0.01434 -0.01398 0.00139 C4 -0.39914 1.19266 -3.92282 0.01312 -0.00460 -0.00759 C4 -0.39914 -1.19266 -3.92281 0.01312 0.00461 -0.00760 C3 -1.27192 0.00000 -3.94265 0.02272 0.00000 0.01223 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C5 1 1.01062 0.73426 3.93041 0.01439 0.01157 0.00733 * C5 1 1.01062 -0.73426 3.93041 0.01439 0.01157 0.00733 C4 1 -0.38602 1.18806 3.93041 0.00865 0.01632 0.00733 C8 1 1.99496 1.44943 3.22436 0.01159 0.00846 0.01594 * C4 1 -0.38602 -1.18806 3.93041 0.00865 0.01632 0.00733 C3 1 -1.24920 0.00000 3.93041 0.01699 0.00722 0.00733 C8 1 1.99496 -1.44943 3.22436 0.01159 0.00846 0.01594 C12 1 3.06469 0.72842 2.63660 0.00305 0.01147 0.01944 * C13 1 1.63981 2.68960 2.63660 0.01010 0.00624 0.01944 C7 1 -0.76201 2.34522 3.22436 0.00456 0.01361 0.01594 C12 1 3.06469 -0.72842 2.63660 0.00305 0.01147 0.01944 C11 1 0.25428 3.13978 2.63660 0.01174 0.00174 0.01944 C7 1 -0.76201 -2.34522 3.22436 0.00456 0.01361 0.01594 C13 1 1.63981 -2.68960 2.63660 0.01010 0.00624 0.01944 C6 1 -2.46591 0.00000 3.22436 0.01430 0.00116 0.01594 C10 1 -2.05123 2.39068 2.63660 0.00898 0.00776 0.01944 C11 1 0.25428 -3.13978 2.63660 0.01174 0.00174 0.01944 C17 1 3.68745 1.19901 1.41308 0.00457 0.00447 0.00803 * C16 1 2.27981 3.13646 1.41308 0.00453 0.00451 0.00803 C9 1 -2.90754 1.21208 2.63660 0.00474 0.01088 0.01944 C17 1 3.68745 -1.19901 1.41308 0.00457 0.00447 0.00803 C10 1 -2.05123 -2.39068 2.63660 0.00898 0.00776 0.01944 C9 1 -2.90754 -1.21208 2.63660 0.00474 0.01088 0.01944 C18 1 -0.00084 3.87749 1.41308 0.00443 0.00460 0.00803 C22 1 3.22714 2.34466 0.71992 0.01797 0.01374 0.00370 * C16 1 2.27981 -3.13646 1.41308 0.00453 0.00451 0.00803 C19 1 4.06753 0.00000 0.68853 0.02996 0.00125 0.00552 * C20 1 1.25694 3.86845 0.68853 0.00934 0.02850 0.00552 C15 1 -2.27845 3.13745 1.41308 0.00446 0.00458 0.00803 C22 1 3.22714 -2.34466 0.71992 0.01797 0.01374 0.00370 C18 1 -0.00084 -3.87749 1.41308 0.00443 0.00460 0.00803 C23 1 -1.23266 3.79373 0.71992 0.00896 0.02078 0.00370 C14 1 -3.68797 1.19741 1.41308 0.00461 0.00443 0.00803 C15 1 -2.27845 -3.13745 1.41308 0.00446 0.00458 0.00803 C20 1 1.25694 -3.86845 0.68853 0.00934 0.02850 0.00552 C14 1 -3.68797 -1.19741 1.41308 0.00461 0.00443 0.00803 C21 1 -3.29070 2.39083 0.68853 0.02425 0.01764 0.00552 C22 1 3.22714 2.34466 -0.71992 0.01797 0.01374 0.00370 C19 1 4.06753 0.00000 -0.68853 0.02996 0.00125 0.00552 C23 1 -1.23266 -3.79373 0.71992 0.00896 0.02078 0.00370 C20 1 1.25694 3.86845 -0.68853 0.00934 0.02850 0.00552 C24 1 -3.98897 0.00000 0.71992 0.02175 0.00622 0.00370 C21 1 -3.29070 -2.39083 0.68853 0.02425 0.01764 0.00552 C22 1 3.22714 -2.34466 -0.71992 0.01797 0.01374 0.00370 C17 1 3.68745 1.19901 -1.41308 0.00457 0.00447 0.00803 C23 1 -1.23266 3.79373 -0.71992 0.00896 0.02078 0.00370 C16 1 2.27981 3.13646 -1.41308 0.00453 0.00451 0.00803 C17 1 3.68745 -1.19901 -1.41308 0.00457 0.00447 0.00803 C20 1 1.25694 -3.86845 -0.68853 0.00934 0.02850 0.00552 C18 1 -0.00084 3.87749 -1.41308 0.00443 0.00460 0.00803 C21 1 -3.29070 2.39083 -0.68853 0.02425 0.01764 0.00552 C16 1 2.27981 -3.13646 -1.41308 0.00453 0.00451 0.00803 C23 1 -1.23266 -3.79373 -0.71992 0.00896 0.02078 0.00370 C15 1 -2.27845 3.13745 -1.41308 0.00446 0.00458 0.00803 C24 1 -3.98897 0.00000 -0.71992 0.02175 0.00622 0.00370 C21 1 -3.29070 -2.39083 -0.68853 0.02425 0.01764 0.00552 C18 1 -0.00084 -3.87749 -1.41308 0.00443 0.00460 0.00803 C12 1 3.06469 0.72842 -2.63660 0.00305 0.01147 0.01944 C13 1 1.63981 2.68960 -2.63660 0.01010 0.00624 0.01944 C14 1 -3.68797 1.19741 -1.41308 0.00461 0.00443 0.00803 C12 1 3.06469 -0.72842 -2.63660 0.00305 0.01147 0.01944 C15 1 -2.27845 -3.13745 -1.41308 0.00446 0.00458 0.00803 C11 1 0.25428 3.13978 -2.63660 0.01174 0.00174 0.01944 C14 1 -3.68797 -1.19741 -1.41308 0.00461 0.00443 0.00803 C13 1 1.63981 -2.68960 -2.63660 0.01010 0.00624 0.01944 C8 1 1.99496 1.44943 -3.22436 0.01159 0.00846 0.01594 C10 1 -2.05123 2.39068 -2.63660 0.00898 0.00776 0.01944 C11 1 0.25428 -3.13978 -2.63660 0.01174 0.00174 0.01944 C8 1 1.99496 -1.44943 -3.22436 0.01159 0.00846 0.01594 C9 1 -2.90754 1.21208 -2.63660 0.00474 0.01088 0.01944 C7 1 -0.76201 2.34522 -3.22436 0.00456 0.01361 0.01594 C10 1 -2.05123 -2.39068 -2.63660 0.00898 0.00776 0.01944 C9 1 -2.90754 -1.21208 -2.63660 0.00474 0.01088 0.01944 C7 1 -0.76201 -2.34522 -3.22436 0.00456 0.01361 0.01594 C5 1 1.01062 0.73426 -3.93041 0.01439 0.01157 0.00733 C6 1 -2.46591 0.00000 -3.22436 0.01430 0.00116 0.01594 C5 1 1.01062 -0.73426 -3.93041 0.01439 0.01157 0.00733 C4 1 -0.38602 1.18806 -3.93041 0.00865 0.01632 0.00733 C4 1 -0.38602 -1.18806 -3.93041 0.00865 0.01632 0.00733 C3 1 -1.24920 0.00000 -3.93041 0.01699 0.00722 0.00733 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.01026 0.00613 0.01011 0.01833 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.05225 0.01892 0.02697 0.05249 DUE TO THE ATOMS C19 C21 C13 C19 Bond lengths and bond angles after symmetrization C5 -C5 1.4685 C5 -C4 1.4685 C5 -C8 1.4067 C8 -C5 1.4067 C8 -C12 1.4176 C8 -C13 1.4176 C12 -C8 1.4176 C12 -C12 1.4568 C12 -C17 1.4513 C17 -C12 1.4513 C17 -C22 1.4159 C17 -C19 1.4516 C22 -C17 1.4159 C22 -C16 1.4159 C22 -C22 1.4398 C19 -C17 1.4516 C19 -C17 1.4516 C19 -C19 1.3771 C5 -C5 -C4 108.000 C5 -C5 -C8 120.556 C4 -C5 -C8 120.556 C5 -C8 -C12 118.525 C5 -C8 -C13 118.525 C12 -C8 -C13 117.522 C8 -C12 -C12 120.571 C8 -C12 -C17 120.559 C12 -C12 -C17 108.921 C12 -C17 -C22 122.383 C12 -C17 -C19 105.386 C22 -C17 -C19 120.603 C17 -C22 -C16 115.487 C17 -C22 -C22 119.311 C16 -C22 -C22 119.311 C17 -C19 -C17 111.381 C17 -C19 -C19 119.944 C17 -C19 -C19 119.944 Schoenflies symbol = D5h CSM = 0.0445 Molecular RMS = 0.0211 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 2 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE C5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE C5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE C5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE C5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE C2 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 7 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 8 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 9 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0270 TYPE C2 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 10 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE S5 0.3090169944 -0.9510565163 0.0000000000 0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 11 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0270 TYPE Cs 0.3090169944 0.9510565163 0.0000000000 0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 12 CSM = 0.03 MAX. DIFF. (Angstrom)=0.0413 TYPE C2 -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 13 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE S5 -0.8090169944 -0.5877852523 0.0000000000 0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 14 CSM = 0.03 MAX. DIFF. (Angstrom)=0.0413 TYPE Cs -0.8090169944 0.5877852523 0.0000000000 0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 15 CSM = 0.03 MAX. DIFF. (Angstrom)=0.0413 TYPE C2 -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 16 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE S5 -0.8090169944 0.5877852523 0.0000000000 -0.5877852523 -0.8090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 17 CSM = 0.03 MAX. DIFF. (Angstrom)=0.0413 TYPE Cs -0.8090169944 -0.5877852523 0.0000000000 -0.5877852523 0.8090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000 18 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0270 TYPE C2 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 19 CSM = 0.04 MAX. DIFF. (Angstrom)=0.0525 TYPE S5 0.3090169944 0.9510565163 0.0000000000 -0.9510565163 0.3090169944 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 20 CSM = 0.02 MAX. DIFF. (Angstrom)=0.0270 TYPE Cs 0.3090169944 -0.9510565163 0.0000000000 -0.9510565163 -0.3090169944 0.0000000000 0.0000000000 0.0000000000 1.0000000000