***** INTEGRATE ***** (VERSION Nov 1, 2016 BUILT=20161205) 19-Dec-2016 NAME_TEMPLATE_OF_DATA_FRAMES=/home/teach02/Data_Protein_FG/2014/Jaromir-Marek/160112-Vyuka-Lyso-HD-/Images/160112-Vyuka-Lyso-HD-1?? DATA_RANGE= 1 600 NUMBER_OF_IMAGES_IN_CACHE= 76 MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 1000000 BACKGROUND_PIXEL= 6.00 SIGNAL_PIXEL= 3.00 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINPK= 75.00000 PROFILE_FITTING= TRUE SPACE_GROUP_NUMBER= 1 UNIT_CELL_CONSTANTS= 37.19 78.83 79.11 90.078 90.140 90.082 ROTATION_AXIS= -0.00082 0.99999 -0.00301 OSCILLATION_RANGE= 0.200000 DEGREES STARTING_ANGLE= -72.800 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 1.54187 ANGSTROM INCIDENT_BEAM_DIRECTION= -0.000803 0.001860 0.648560 NUMBER OF DETECTOR SEGMENTS 1 NX= 1042 NY= 1042 QX= 0.09000 QY= 0.09000 ORGX= 523.32 ORGY= 523.14 DETECTOR_DISTANCE= -43.000 DIRECTION_OF_DETECTOR_X-AXIS= -0.95631 0.00000 0.29237 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 SEGMENT= 1 1042 1 1042 ! x1,x2,y1,y2 (pixel units) SEGMENT_ORGX= 0.00 SEGMENT_ORGY= 0.00 SEGMENT_DISTANCE= 0.00 DIRECTION_OF_SEGMENT_X-AXIS= 1.000000 0.000000 0.000000 DIRECTION_OF_SEGMENT_Y-AXIS= 0.000000 1.000000 0.000000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 40.975 1.357 NUMBER OF TRUSTED DETECTOR PIXELS 861071 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 218924.016 MEAN VALUE OF NON-XRAY BACKGROUND (OFFSET)= 0.00 NUMBER OF X-RAY COUNTS EQUIVALENT TO PIXEL CONTENTS IN A DATA IMAGE (PIXEL VALUE - OFFSET)/GAIN , WITH GAIN= 4.36 ****************************************************************************** PROCESSING OF IMAGES 1 ... 75 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1 0 0.923 670214 0 2071 737 5 0.26446 0.49239 2 0 0.985 678785 0 2061 715 5 0.26032 0.50733 3 0 0.933 672606 0 2065 737 5 0.26272 0.50748 4 0 0.995 679223 0 2084 710 5 0.25853 0.48145 5 0 0.955 674324 0 2051 750 5 0.25881 0.49527 6 0 0.997 679428 0 2041 716 3 0.26054 0.48709 7 0 0.979 678049 0 2066 714 395 0.26464 0.12618 8 0 1.004 682919 0 2069 700 403 0.26618 0.11890 9 0 1.019 685729 0 2072 677 4 0.26312 0.48834 10 0 0.996 683714 0 2041 666 4 0.26925 0.50027 11 0 1.040 689341 0 2057 686 5 0.25568 0.49735 12 0 0.989 680646 1 2058 696 3 0.25837 0.51103 13 0 1.062 686780 0 2083 699 414 0.25899 0.12031 14 0 1.005 680089 0 2099 735 6 0.26359 0.47614 15 0 1.064 686431 0 2113 729 3 0.26019 0.46474 16 0 1.031 682149 0 2100 724 5 0.26256 0.46462 17 0 1.061 684406 0 2097 732 7 0.25758 0.48367 18 0 1.072 686230 0 2096 738 433 0.25346 0.12413 19 0 1.046 683270 0 2114 725 3 0.25620 0.48251 20 0 1.095 689775 0 2109 725 3 0.25716 0.50421 21 0 1.040 684702 0 2119 756 2 0.26222 0.50471 22 0 1.111 691756 0 2105 720 1 0.25428 0.48282 23 0 1.052 683155 0 2106 755 4 0.25831 0.48975 24 0 1.113 690950 0 2121 749 5 0.26185 0.47663 25 0 1.081 689228 0 2088 708 4 0.26079 0.46637 26 0 1.099 691730 0 2099 716 415 0.25935 0.12686 27 0 1.105 693550 0 2092 704 403 0.25613 0.12702 28 0 1.082 691594 0 2082 690 8 0.26082 0.49904 29 0 1.121 696867 0 2085 697 9 0.25199 0.48898 30 0 1.069 692422 1 2080 713 11 0.25686 0.45412 31 0 1.133 700077 1 2089 692 10 0.25817 0.46058 32 0 1.072 693213 0 2092 716 6 0.25641 0.49461 33 0 1.143 699423 0 2094 708 8 0.25621 0.47976 34 0 1.083 693432 0 2135 730 6 0.25242 0.49638 35 0 1.137 698607 0 2099 701 11 0.24689 0.47557 36 0 1.098 694943 0 2111 714 8 0.24899 0.49166 37 0 1.132 698551 0 2127 710 425 0.25567 0.12930 38 0 1.116 697416 0 2135 732 10 0.25379 0.50055 39 0 1.125 697666 0 2110 735 8 0.24870 0.48718 40 0 1.136 696955 0 2107 720 4 0.25163 0.49258 41 0 1.115 696376 1 2095 710 8 0.25273 0.49883 42 0 1.154 700683 1 2109 709 5 0.24776 0.49874 43 0 1.104 695442 1 2102 728 5 0.25103 0.49339 44 0 1.164 701343 1 2064 708 12 0.25313 0.47526 45 0 1.101 696278 0 2057 720 6 0.25084 0.46800 46 0 1.170 702077 0 2083 720 3 0.24643 0.47552 47 0 1.106 694753 0 2073 752 9 0.24946 0.47293 48 0 1.164 701378 0 2069 719 10 0.24869 0.45902 49 0 1.116 697337 0 2097 729 10 0.24710 0.49093 50 0 1.164 701620 0 2110 713 13 0.25012 0.47659 51 0 1.141 700170 0 2106 735 414 0.25258 0.12073 52 0 1.159 704280 0 2100 697 10 0.25214 0.47669 53 0 1.164 705240 0 2085 749 14 0.24676 0.46930 54 0 1.142 702346 0 2111 738 13 0.24540 0.46358 55 0 1.178 706155 0 2104 709 13 0.24157 0.45178 56 0 1.133 701890 0 2086 720 10 0.24761 0.45314 57 0 1.188 707738 0 2095 720 414 0.24117 0.12903 58 0 1.125 703467 0 2083 715 423 0.25022 0.12277 59 0 1.193 710149 1 2065 694 10 0.24363 0.48492 60 0 1.130 705139 1 2094 713 11 0.24614 0.51899 61 0 1.195 711506 1 2055 733 13 0.24411 0.50888 62 0 1.141 705335 0 2083 738 449 0.24602 0.12706 63 0 1.187 709299 0 2068 738 455 0.25112 0.12842 64 0 1.167 707922 0 2111 744 11 0.25068 0.51555 65 0 1.176 707496 0 2105 739 440 0.25128 0.12180 66 0 1.181 709642 0 2106 723 418 0.25119 0.12879 67 0 1.162 708479 0 2106 741 10 0.24913 0.50750 68 0 1.201 712466 0 2111 714 22 0.24436 0.44449 69 0 1.146 705707 0 2068 748 13 0.24825 0.49470 70 0 1.206 710656 1 2076 744 13 0.25136 0.49444 71 0 1.139 706250 1 2071 735 16 0.24926 0.52247 72 0 1.211 712895 1 2095 718 13 0.24420 0.50906 73 0 1.145 708551 1 2075 737 17 0.24616 0.54092 74 0 1.208 716310 0 2075 696 5 0.24470 0.55766 75 0 1.158 711476 0 2079 728 19 0.24804 0.53218 5032 OUT OF 8203 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.98 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.32 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.195 78.766 79.102 90.040 90.457 90.069 REC. CELL PARAMETERS 0.026886 0.012696 0.012642 89.960 89.543 89.931 COORDINATES OF UNIT CELL A-AXIS 4.811 -21.973 -29.623 COORDINATES OF UNIT CELL B-AXIS 1.825 -63.046 47.179 COORDINATES OF UNIT CELL C-AXIS -78.496 -7.171 -6.638 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.027 -0.111 -0.012 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000658 0.002066 0.648560 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 669.92 524.73 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5027 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1122 558 503 557 465 259 439 580 521 SIGMAB (degree) 0.274 0.265 0.266 0.273 0.277 0.282 0.273 0.275 0.272 SIGMAR (degree) 0.227 0.224 0.221 0.219 0.224 0.225 0.209 0.213 0.222 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5027 STRONG REFLECTIONS ***** 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 -1 -1 -1 -1 0 0 0 0 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 0 0 1 1 1 1 0 -1 -1 1 1 0 0 1 1 2 2 2 2 1 1 0 1 1 0 1 1 1 2 2 3 2 1 0 0 1 1 0 1 1 1 2 3 4 3 2 0 -1 1 1 0 1 1 2 2 3 3 3 2 1 1 1 1 1 1 1 2 3 4 4 4 3 1 0 0 1 1 1 2 2 4 6 8 8 5 1 0 -1 1 1 1 2 2 3 4 4 4 3 2 1 0 1 1 1 2 2 4 5 6 6 5 2 0 0 1 0 2 2 3 5 8 12 13 8 3 0 0 1 1 1 2 2 3 4 4 4 3 2 1 0 1 1 2 2 3 4 5 6 6 5 3 1 0 1 0 2 3 3 5 8 12 13 9 4 0 -1 1 1 1 2 2 3 3 4 3 3 2 1 0 1 0 1 2 2 3 4 5 5 4 2 0 0 1 0 1 2 3 4 7 9 9 6 3 0 0 1 1 0 2 2 2 3 3 2 2 1 1 1 1 1 0 2 2 3 3 3 3 2 1 0 0 1 0 1 2 2 3 4 5 5 3 1 0 -1 1 1 1 0 1 2 2 2 1 1 0 0 1 1 1 0 0 1 2 2 2 2 1 0 0 1 1 1 0 0 2 2 2 2 2 1 0 -1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 0 1 1 1 1 1 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 1 1 1 1 1 1 1 1 -2 -2 -3 1 1 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 1 1 1 0 0 0 0 1 2 1 1 0 -1 -2 1 1 0 0 0 1 1 2 2 1 -1 -2 -2 1 1 0 -1 0 1 2 3 2 1 -1 -2 -2 1 1 0 1 1 2 3 5 6 5 2 0 -1 1 1 0 1 1 2 4 8 9 6 2 -1 -2 1 1 0 1 1 3 6 10 9 6 2 -1 -2 1 1 0 1 2 3 6 12 18 16 8 2 -1 -2 1 0 1 2 4 10 23 29 19 8 2 -1 -2 1 0 1 2 6 19 35 31 16 6 1 -2 1 1 0 2 3 4 8 18 29 28 14 4 0 -1 1 1 2 3 6 17 41 55 37 14 3 -1 -2 1 1 2 3 10 36 72 66 29 9 2 -1 -2 1 0 2 3 4 8 18 29 28 14 5 0 -1 1 1 3 3 6 19 44 60 40 14 4 -1 -2 1 1 3 4 12 43 85 77 31 9 2 -1 -2 1 1 2 3 4 7 14 21 19 10 3 0 -1 1 0 2 3 5 15 34 44 28 10 2 -1 -2 1 0 2 4 10 35 69 59 23 6 1 -1 -1 1 0 1 2 3 4 8 11 9 5 1 -1 -2 1 -1 1 3 4 8 18 22 14 5 1 -1 -2 1 -1 1 3 6 18 36 30 13 4 0 -1 1 1 -1 -1 1 2 3 3 4 3 1 0 -1 1 1 -2 0 1 2 4 6 7 5 2 0 -2 1 1 -2 0 1 3 6 11 10 5 1 -1 -2 1 1 1 -1 0 1 1 1 1 0 -1 -1 -2 1 1 -2 -1 0 0 1 2 1 0 -1 -2 -2 1 1 -2 -1 0 0 1 3 3 1 -1 -2 -2 1 1 1 1 0 0 0 -1 -1 -1 -2 -2 1 1 1 1 1 0 0 -1 -1 -1 -1 -2 -2 1 1 1 1 -1 -1 0 -1 -1 -1 -1 -2 -2 1 1 1 1 1 1 1 1 1 -1 -2 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 -1 -2 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 1 1 1 1 1 1 1 1 -2 -2 -3 1 1 1 1 1 1 1 1 -2 -1 -1 -1 -1 -1 -1 -2 -1 1 1 1 1 -2 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 -2 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 -1 -1 0 1 2 3 2 1 -1 -1 -2 1 1 -1 -1 0 1 2 2 2 1 -1 -1 -2 1 1 -1 -1 -1 0 1 2 1 0 0 -1 -2 1 1 0 0 1 4 8 10 8 5 1 -1 -2 1 1 0 0 1 4 7 8 6 4 1 -1 -2 1 1 -1 0 1 3 5 6 4 3 1 -1 -2 1 1 0 1 3 9 27 36 23 10 4 1 -2 1 1 0 1 3 13 27 25 14 6 3 0 -2 1 1 0 1 4 11 17 14 8 4 2 0 -1 1 1 0 2 4 17 57 81 47 16 5 1 -1 1 1 0 2 6 26 59 52 24 9 3 1 -1 1 0 0 2 7 25 36 25 13 5 3 1 -1 1 1 0 2 5 22 72100 55 17 5 1 -1 1 0 0 2 7 33 73 64 27 9 3 1 -1 1 -1 0 3 10 33 44 29 13 6 2 1 0 1 1 0 2 5 18 60 81 43 13 4 1 -1 1 1 0 2 7 28 60 51 22 7 3 1 -1 1 -1 0 2 10 28 36 24 10 4 2 1 0 1 1 -1 1 4 10 30 41 23 8 2 0 -1 1 1 -1 1 5 14 30 27 12 5 2 0 -1 1 1 -1 1 6 14 19 13 6 3 1 0 -1 1 1 -2 -1 1 4 9 13 10 4 1 -1 -1 1 1 -2 -1 1 5 9 10 6 3 1 0 -1 1 1 -1 -1 1 4 6 5 3 1 0 0 -1 1 1 -2 -1 -1 0 2 4 3 1 0 -1 -2 1 1 -2 -1 -1 0 2 3 2 1 0 -1 -1 1 1 -2 -1 -1 0 1 2 1 0 -1 -1 -1 1 1 1 -1 -1 -1 -1 0 0 -1 -2 -2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 1 1 1 1 -2 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 -1 -2 1 1 1 1 1 1 1 1 1 1 -2 -1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 1 1 1 1 1 1 1 1 -2 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 1 -1 -1 -1 -1 -1 0 0 1 1 1 1 1 1 -1 -1 -1 -1 0 0 0 1 1 1 1 1 -1 -1 0 0 1 1 1 0 0 -1 1 1 1 -1 -1 0 0 1 1 1 1 0 -1 1 1 1 0 -1 0 0 0 1 1 1 0 1 1 1 1 0 0 1 3 4 4 3 2 0 -1 -1 1 1 0 0 1 2 3 3 2 2 0 -1 1 1 1 0 0 1 2 3 3 2 1 1 0 1 1 0 0 1 3 7 10 8 5 3 2 0 -1 1 0 0 1 3 5 6 5 4 2 2 0 -1 1 1 0 1 3 4 4 4 3 2 2 0 1 1 0 0 2 7 15 18 13 7 4 2 1 0 1 0 0 2 5 9 9 8 5 3 2 1 0 1 0 0 2 4 5 6 5 4 3 2 1 0 1 0 0 3 10 20 21 15 8 4 2 1 0 1 0 0 3 6 10 11 8 5 3 2 1 0 1 0 0 2 5 6 6 5 4 3 2 1 0 1 0 0 3 9 17 17 12 6 3 2 1 0 1 0 0 2 6 9 9 7 4 3 2 1 0 1 1 0 2 4 5 5 4 3 2 2 1 0 1 1 0 1 5 9 9 7 4 2 1 0 0 1 1 0 1 4 5 5 4 3 2 1 0 0 1 1 0 1 3 3 3 3 2 2 1 0 0 1 1 -1 0 1 3 4 3 2 1 0 0 0 1 1 0 0 1 2 2 2 2 1 1 0 0 1 1 0 0 1 2 2 2 2 1 1 0 0 1 1 -1 -1 0 0 1 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 0 -1 -1 0 0 -1 -1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 -1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 1 1 0 0 1 2 2 2 2 1 1 1 1 1 1 0 1 2 3 3 3 2 2 1 0 1 1 0 1 2 3 4 4 4 3 2 2 1 1 1 1 1 2 4 4 4 4 3 2 1 1 0 1 1 1 2 3 3 3 3 3 2 1 1 0 1 1 0 1 2 2 2 2 2 2 1 0 0 1 1 0 1 1 2 2 2 1 1 1 0 0 1 1 0 0 0 1 1 1 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14638 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 76 ... 150 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 76 0 1.195 713597 0 2070 768 12 0.24409 0.52830 77 0 1.171 710231 0 2082 733 16 0.24919 0.51301 78 0 1.185 713904 0 2069 732 16 0.24757 0.48279 79 0 1.193 715584 0 2076 737 12 0.24106 0.52652 80 0 1.172 715064 0 2076 746 19 0.24497 0.50160 81 0 1.212 717049 0 2088 751 14 0.24250 0.49810 82 0 1.153 711824 0 2058 757 439 0.24532 0.12252 83 0 1.212 715345 0 2065 730 17 0.23671 0.48146 84 0 1.138 709290 0 2036 756 12 0.23616 0.51650 85 0 1.213 716265 0 2054 710 11 0.23692 0.52371 86 0 1.152 712109 0 2071 725 12 0.23979 0.52504 87 0 54.825 852807 0 2068 56 5 0.11990 0.17156 88 0 1.171 711811 0 2060 765 203 0.23921 0.24679 89 0 1.169 709342 0 2064 791 15 0.23160 0.51656 90 0 1.187 709068 0 2054 759 21 0.24414 0.50546 91 0 1.147 705935 0 2074 779 16 0.24221 0.53941 92 0 1.192 712739 0 2105 746 12 0.24322 0.54396 93 0 1.126 707756 0 2099 744 7 0.24579 0.57643 94 0 1.191 717052 0 2103 705 439 0.25031 0.13193 95 0 1.119 710935 0 2071 729 310 0.24089 0.19263 96 0 1.187 714798 0 2079 743 439 0.24248 0.12092 97 0 1.123 707306 0 2072 766 15 0.24567 0.51721 98 0 1.179 709116 0 2072 752 20 0.24176 0.52446 99 0 1.136 704925 0 2097 735 12 0.25055 0.49135 100 0 1.168 708031 0 2105 757 17 0.24430 0.48084 101 0 1.151 706581 0 2102 782 23 0.24129 0.50588 102 0 1.155 706866 0 2103 784 11 0.24541 0.51218 103 0 1.175 709165 0 2096 773 14 0.23848 0.53265 104 0 1.139 705766 0 2099 777 23 0.23827 0.53476 105 0 1.184 710448 0 2091 771 24 0.23581 0.51493 106 0 1.118 704904 1 2091 795 482 0.23692 0.12390 107 0 1.182 711368 0 2102 754 37 0.23527 0.49612 108 0 1.114 705237 0 2113 753 43 0.24097 0.46343 109 0 1.181 711105 0 2086 751 16 0.24033 0.54284 110 0 1.117 704392 0 2081 769 25 0.24093 0.54840 111 0 1.176 712053 0 2089 765 17 0.24474 0.52969 112 0 1.132 706491 0 2075 793 107 0.23750 0.36558 113 0 1.168 709200 0 2096 779 25 0.24145 0.52468 114 0 1.158 708151 0 2093 781 18 0.24227 0.53695 115 0 1.147 707658 0 2080 777 39 0.23634 0.49238 116 0 1.171 709530 0 2065 748 27 0.23740 0.53338 117 0 1.132 706570 0 2067 786 20 0.24065 0.57389 118 0 1.187 711219 0 2098 789 24 0.24076 0.58442 119 0 1.091 700429 1 2090 817 22 0.24453 0.58810 120 0 1.183 707860 1 2090 806 23 0.23921 0.56374 121 0 1.117 700305 0 2096 802 17 0.24614 0.57516 122 0 1.180 707126 0 2092 757 99 0.24771 0.36735 123 0 1.130 702720 1 2085 812 22 0.24153 0.56278 124 0 1.168 708277 0 2089 772 109 0.24138 0.35224 125 0 1.153 708936 0 2084 754 24 0.23894 0.53410 126 0 1.140 708164 1 2097 758 28 0.24567 0.56266 127 0 1.172 711051 1 2102 754 73 0.24037 0.43789 128 0 1.118 704626 2 2105 800 31 0.23865 0.57111 129 0 1.178 711875 2 2103 780 75 0.23647 0.44262 130 0 1.108 704946 0 2114 807 29 0.24169 0.54046 131 0 1.177 711232 0 2109 777 24 0.23975 0.57147 132 0 1.108 704240 0 2074 805 21 0.24365 0.59887 133 0 1.169 711649 0 2061 771 23 0.23849 0.59184 134 0 1.117 707547 0 2075 746 22 0.24068 0.57969 135 0 1.159 711914 0 2080 740 23 0.24002 0.63264 136 0 1.125 710169 0 2086 754 476 0.23568 0.12431 137 0 1.153 711253 0 2098 778 467 0.23533 0.12942 138 0 1.146 707209 0 2105 791 30 0.24176 0.58113 139 0 1.150 704415 0 2081 800 20 0.24096 0.61530 140 0 1.166 704426 1 2083 802 30 0.24015 0.62194 141 0 1.136 701371 1 2104 815 30 0.23643 0.62989 142 0 1.166 705352 1 2126 796 28 0.23899 0.62217 143 0 1.131 702385 1 2136 807 23 0.23930 0.62919 144 0 1.182 709288 1 2125 791 41 0.23896 0.57601 145 0 1.129 704708 1 2116 793 17 0.23810 0.65414 146 0 1.195 710334 0 2116 787 23 0.23439 0.60857 147 0 1.129 705410 0 2094 825 30 0.23245 0.63796 148 0 1.199 711282 0 2087 793 26 0.23563 0.57288 149 0 1.133 705304 0 2096 828 156 0.23583 0.36604 150 0 1.194 713092 0 2085 776 18 0.23528 0.66138 5631 OUT OF 8640 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.06 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.31 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.162 78.720 79.206 90.153 90.247 90.027 REC. CELL PARAMETERS 0.026910 0.012703 0.012626 89.847 89.753 89.972 COORDINATES OF UNIT CELL A-AXIS 4.735 -21.971 -29.595 COORDINATES OF UNIT CELL B-AXIS 1.830 -63.026 47.130 COORDINATES OF UNIT CELL C-AXIS -78.586 -7.137 -6.846 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.009 -0.065 -0.007 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000663 0.002048 0.648560 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 669.92 524.72 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 5624 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1358 574 523 546 547 485 479 546 534 SIGMAB (degree) 0.275 0.257 0.261 0.271 0.277 0.279 0.279 0.276 0.266 SIGMAR (degree) 0.220 0.218 0.213 0.211 0.215 0.214 0.215 0.221 0.220 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 5624 STRONG REFLECTIONS ***** 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 0 1 1 1 1 -1 -1 -1 0 0 0 0 0 -1 1 1 1 0 0 0 0 1 1 2 2 1 0 0 1 1 0 0 0 0 1 1 2 2 1 0 -1 1 1 0 0 0 0 1 2 2 2 0 0 -1 1 1 0 0 0 1 2 2 2 2 2 1 0 1 1 0 0 0 1 2 3 3 3 2 0 -1 1 1 0 0 0 1 2 3 4 4 2 0 -1 1 1 0 1 1 2 2 3 3 3 2 1 0 1 1 0 0 1 2 3 4 4 4 3 1 0 1 1 0 1 1 2 4 5 7 6 4 1 -1 1 1 0 1 1 2 3 4 4 3 3 2 1 0 1 0 1 2 2 3 4 5 5 4 2 0 -1 1 0 1 2 3 4 7 9 9 6 3 0 1 1 0 1 2 2 3 4 4 4 3 2 1 0 1 0 1 2 3 3 5 5 5 4 2 0 0 1 0 1 3 3 5 7 9 9 7 3 0 -1 1 0 1 2 3 3 3 4 3 3 2 0 0 1 0 1 3 3 3 4 5 4 3 2 0 -1 1 0 1 3 3 4 6 8 7 5 2 0 -1 1 1 1 1 3 3 3 3 2 2 1 0 0 1 0 1 2 3 3 3 3 3 2 1 0 -1 1 0 0 2 3 4 5 5 4 3 1 -1 -2 1 1 1 1 2 2 2 2 1 1 0 0 1 1 1 0 1 2 3 3 2 2 1 0 -1 1 1 0 0 1 2 3 3 3 2 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 0 0 -1 -1 1 1 1 1 0 1 1 1 1 0 -1 -1 -2 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 0 0 -1 -1 -2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 0 0 -1 -2 1 1 1 1 -1 -1 -1 -1 -1 0 -1 -2 -2 1 1 1 1 -1 -2 -1 -1 -1 -1 -1 -2 1 1 1 1 0 0 0 0 1 2 2 1 0 -1 -2 1 1 -1 -1 0 0 1 2 2 1 0 -1 -2 1 1 -1 -1 0 1 2 2 2 1 0 -1 -2 1 1 0 0 0 1 3 5 6 5 2 0 -2 1 1 0 0 1 2 4 7 9 7 2 0 -2 1 1 0 0 1 3 6 9 9 7 2 0 -2 1 1 0 1 1 3 5 9 14 13 7 1 -1 1 1 0 1 2 3 9 19 26 19 9 1 -1 1 -1 0 1 2 5 16 32 31 17 7 1 -1 1 1 0 1 2 3 7 14 21 20 11 4 0 1 1 0 1 2 5 14 32 46 34 14 3 -1 1 1 0 2 3 9 31 65 64 31 10 2 -1 1 1 0 2 3 4 8 15 21 20 11 4 0 -2 1 0 2 3 6 16 36 49 34 13 4 -1 -2 1 0 2 4 11 38 78 73 33 10 2 -1 -2 1 0 1 3 4 7 12 16 14 8 3 0 -2 1 0 2 3 5 14 30 37 23 9 2 -1 -2 1 0 2 4 9 33 64 55 24 8 2 -1 -2 1 0 0 3 4 5 8 9 7 4 1 -1 -2 1 0 1 4 5 8 16 19 12 5 1 -2 -3 1 -1 1 4 6 17 32 28 12 4 0 -2 -3 1 -1 0 1 3 4 4 4 3 1 0 -2 1 1 -1 0 1 3 4 6 6 4 1 -1 -2 1 1 -1 0 1 4 6 9 8 4 1 -1 -2 1 1 1 1 0 1 1 1 1 0 -1 -2 -3 1 1 1 -1 0 1 1 2 2 0 -1 -2 -3 1 1 1 -1 0 1 2 3 2 1 -1 -2 -3 1 1 1 1 1 0 0 0 -1 -1 -2 -2 1 1 1 1 1 1 0 0 0 -1 -1 -2 -3 1 1 1 1 1 -1 0 0 0 -1 -2 -2 -3 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 -3 -2 1 1 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 1 1 1 1 1 -2 -2 -1 -1 -1 -1 -1 -1 1 1 1 1 1 -2 -2 -2 -1 -1 -1 0 1 1 1 1 1 -1 -1 0 1 2 2 2 1 0 -1 -1 1 1 -1 -1 0 1 1 2 2 1 0 -1 1 1 1 -1 -1 0 0 1 1 1 1 0 -1 1 1 1 0 0 1 3 7 9 7 5 1 0 -1 1 1 -1 0 1 3 6 6 5 4 1 0 -1 1 1 -1 0 1 3 4 5 4 3 1 0 -1 1 -1 0 1 2 9 25 34 23 10 5 1 -1 1 -1 0 1 3 12 25 23 13 6 3 1 -1 1 -1 -1 1 3 11 16 12 8 5 3 0 -1 1 0 0 2 4 16 53 79 49 18 6 2 -1 1 -1 0 2 5 25 57 52 24 9 4 1 -1 1 -1 0 2 7 25 35 24 12 6 3 1 -1 1 1 0 2 5 21 70100 60 20 6 2 -1 1 1 0 2 7 32 73 67 30 10 4 1 -1 1 1 0 3 10 32 44 30 14 6 3 1 -1 1 1 0 2 5 18 59 81 46 16 5 1 -1 -2 1 0 2 7 28 59 53 24 9 3 1 -1 -2 1 0 2 9 26 35 25 12 5 2 0 -1 -2 1 0 1 5 10 28 38 23 9 3 0 -2 -3 1 -1 1 5 14 27 25 13 5 2 0 -1 -2 1 -1 1 5 12 17 13 7 3 1 0 -1 -2 1 -1 0 1 5 8 11 8 4 1 -1 -2 1 1 -1 0 1 5 8 8 5 2 0 -1 -2 1 1 -1 0 1 4 5 5 3 2 0 -1 -1 1 1 -1 -1 0 1 2 3 2 1 0 -2 -3 1 1 -2 -1 0 1 2 2 2 0 -1 -1 -2 1 1 -2 -1 0 1 2 2 1 0 -1 -1 -2 1 1 1 1 -1 -1 0 0 -1 -1 -2 -2 1 1 1 1 1 -1 -1 -1 0 -1 -1 -2 -2 1 1 1 1 -2 -1 -1 -1 0 -1 -1 -2 -2 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 -2 -1 -1 0 0 1 1 1 1 1 1 -1 -1 -1 -1 0 0 1 1 1 1 1 1 1 -1 -1 0 0 1 1 1 1 1 1 1 1 -1 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 -1 -1 0 0 1 1 1 0 1 1 1 1 -1 -1 0 0 1 1 1 1 1 1 1 1 1 -1 0 1 2 3 4 3 3 1 0 -1 1 1 0 0 1 2 3 3 3 2 1 0 -1 1 1 0 0 1 1 2 3 3 2 1 0 1 1 -1 0 1 3 6 9 8 6 4 2 0 -1 1 -1 0 1 2 4 5 5 4 3 2 0 -1 1 0 0 1 2 3 4 4 4 3 2 0 -1 1 0 0 2 6 14 16 12 8 4 2 1 -1 1 0 0 2 4 7 8 7 6 4 2 0 -1 1 0 0 2 3 4 5 5 4 3 2 0 0 1 0 0 3 9 18 19 14 8 4 2 1 -1 1 0 1 3 5 8 9 8 6 3 2 0 -1 1 0 1 2 3 5 5 5 4 3 2 0 0 1 1 0 3 8 15 16 12 7 3 2 0 -1 1 1 1 2 5 7 8 7 5 3 1 0 -1 1 1 1 2 3 4 5 5 4 2 1 0 0 1 1 0 1 4 8 9 7 4 2 1 0 -1 1 1 0 1 3 4 5 5 3 2 1 0 0 1 1 0 2 3 3 4 3 2 2 1 0 0 1 1 -1 0 2 3 4 3 2 1 0 -1 -1 1 1 0 0 2 3 3 3 2 1 0 0 -1 1 1 0 0 2 2 2 2 2 1 0 0 0 1 1 -1 -1 0 1 2 1 1 0 -1 -1 -1 1 1 -1 0 1 1 2 1 1 0 0 0 -1 1 1 0 0 1 1 1 1 1 0 0 0 0 1 1 1 -1 -1 -1 0 0 0 -1 -1 -1 1 1 1 1 -1 0 0 0 0 0 0 -1 -1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 1 2 2 2 2 1 1 1 1 0 0 1 2 2 3 3 3 2 1 0 1 1 0 1 2 2 3 4 4 3 2 1 0 0 1 0 1 2 3 3 4 4 3 2 1 0 0 1 1 1 2 2 3 4 4 3 2 1 0 0 1 1 1 2 2 2 3 3 2 1 1 0 0 1 1 0 1 2 2 2 2 2 1 1 0 0 1 1 0 0 1 1 1 1 1 0 0 0 0 1 1 1 1 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14616 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 151 ... 225 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 151 0 1.138 709780 0 2081 782 21 0.24064 0.71569 152 0 1.185 713294 0 2108 784 508 0.23455 0.12950 153 0 1.153 709226 1 2094 778 516 0.23947 0.12119 154 0 1.175 710054 0 2105 819 27 0.23748 0.66701 155 0 1.157 706139 0 2099 815 503 0.24155 0.12123 156 0 1.162 704613 0 2083 819 47 0.24187 0.53293 157 0 1.167 702886 0 2062 856 506 0.23638 0.11864 158 0 1.154 699143 0 2060 845 22 0.23755 0.63995 159 0 1.175 703150 0 2102 813 151 0.23612 0.36999 160 0 1.150 703992 0 2099 793 487 0.23960 0.11879 161 0 1.195 710458 0 2118 802 32 0.24078 0.67027 162 0 1.142 706286 0 2104 805 40 0.23785 0.62750 163 0 1.201 712719 0 2078 781 33 0.23518 0.64498 164 0 1.135 706753 0 2071 806 131 0.23664 0.41731 165 0 1.203 712937 0 2071 754 153 0.23135 0.36375 166 0 1.136 706040 0 2086 786 525 0.23896 0.11789 167 0 1.200 713050 0 2087 766 28 0.23697 0.64072 168 0 1.141 707429 0 2126 785 369 0.23631 0.19269 169 0 1.203 711909 0 2106 772 484 0.23738 0.12011 170 0 1.147 704341 0 2097 815 512 0.23906 0.13316 171 0 1.197 707332 0 2094 787 24 0.23312 0.68944 172 0 1.156 703115 0 2087 806 24 0.24282 0.67554 173 0 1.190 707704 0 2072 784 93 0.23654 0.46386 174 0 1.166 704874 0 2081 784 17 0.23809 0.69799 175 0 1.177 706005 0 2073 770 487 0.23808 0.11544 176 0 1.175 709808 0 2083 767 498 0.23465 0.12674 177 0 1.170 710944 0 2051 751 57 0.23832 0.58179 178 0 1.185 711185 0 2089 782 48 0.23724 0.61925 179 0 1.158 705786 0 2069 804 33 0.24016 0.66748 180 0 1.191 706924 0 2062 798 87 0.23737 0.49273 181 0 1.147 701220 0 2083 786 476 0.24147 0.12290 182 0 1.197 706141 0 2068 806 81 0.23513 0.50301 183 0 1.141 700608 0 2107 837 278 0.23858 0.25480 184 0 1.206 707011 0 2096 824 41 0.23926 0.65511 185 0 1.143 702683 0 2102 819 528 0.23621 0.11750 186 0 1.206 710690 0 2095 809 292 0.23719 0.26303 187 0 1.139 703425 0 2075 801 515 0.23836 0.12561 188 0 1.200 709250 0 2074 797 511 0.22908 0.12433 189 0 1.138 702050 1 2095 808 132 0.23390 0.42802 190 0 1.199 707674 0 2090 768 502 0.23374 0.12197 191 0 1.146 701637 0 2117 791 23 0.23567 0.69063 192 0 1.198 707399 0 2089 784 127 0.22849 0.41150 193 0 1.163 702563 0 2097 787 111 0.23754 0.42138 194 0 1.187 703826 0 2097 803 34 0.23482 0.63152 195 0 1.171 702442 1 2078 812 65 0.23266 0.55700 196 0 1.183 705825 0 2087 778 28 0.23681 0.63829 197 0 1.187 706778 0 2105 813 27 0.23108 0.69541 198 0 1.174 707082 0 2098 797 28 0.23263 0.62912 199 0 1.200 709054 0 2093 786 495 0.22892 0.12467 200 0 1.167 704918 0 2082 840 551 0.23056 0.11588 201 0 1.207 707321 0 2083 834 30 0.23177 0.67927 202 0 1.156 700502 0 2080 848 23 0.23228 0.72237 203 0 1.211 706994 0 2072 830 22 0.23123 0.73163 204 0 1.151 702633 2 2091 860 25 0.23542 0.70379 205 0 1.225 710717 1 2092 790 155 0.23186 0.37786 206 0 1.158 704420 1 2088 796 25 0.23553 0.67968 207 0 1.222 711480 0 2078 783 265 0.23322 0.26133 208 0 1.158 706209 0 2074 785 366 0.23127 0.18773 209 0 1.216 713089 0 2075 765 362 0.23251 0.18727 210 0 1.166 710284 0 2073 785 163 0.23762 0.39019 211 0 1.213 713621 0 2092 780 513 0.23444 0.12774 212 0 1.177 708767 0 2097 828 548 0.23248 0.11461 213 0 1.205 710267 0 2103 816 382 0.23694 0.19526 214 0 1.194 708024 0 2089 817 381 0.23803 0.18752 215 0 1.199 708420 0 2087 826 389 0.23438 0.18514 216 0 1.204 710536 0 2083 786 500 0.23613 0.12140 217 0 1.180 708150 0 2070 815 103 0.23290 0.47166 218 0 1.210 711238 0 2120 795 30 0.22979 0.66782 219 0 1.173 708415 0 2125 788 100 0.23183 0.45393 220 0 1.220 713815 0 2096 755 120 0.23090 0.40665 221 0 1.164 708793 0 2078 820 41 0.23326 0.64319 222 0 1.222 713535 0 2091 811 67 0.22933 0.53932 223 0 1.160 704763 0 2059 838 379 0.23210 0.19201 224 0 1.220 710315 0 2046 815 284 0.22974 0.25285 225 0 1.152 705319 0 2089 820 229 0.23688 0.31528 7476 OUT OF 8515 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.04 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.34 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.113 78.753 79.200 90.191 90.061 89.999 REC. CELL PARAMETERS 0.026944 0.012698 0.012626 89.809 89.939 90.001 COORDINATES OF UNIT CELL A-AXIS 4.660 -21.951 -29.561 COORDINATES OF UNIT CELL B-AXIS 1.821 -63.074 47.121 COORDINATES OF UNIT CELL C-AXIS -78.568 -7.147 -6.972 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.007 -0.023 0.003 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000897 0.001999 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.11 524.68 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 7471 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1689 579 519 645 940 925 911 653 545 SIGMAB (degree) 0.273 0.253 0.255 0.265 0.268 0.275 0.276 0.277 0.263 SIGMAR (degree) 0.218 0.219 0.212 0.202 0.207 0.216 0.215 0.218 0.220 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 7471 STRONG REFLECTIONS ***** 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 1 1 1 1 1 1 0 -1 -1 0 0 1 0 1 1 1 1 1 1 -1 -1 -1 -1 0 0 -1 1 1 1 1 1 1 0 0 0 0 1 1 2 1 1 1 1 1 0 0 0 0 0 1 2 2 1 1 1 1 1 -1 -1 -1 -1 0 1 2 2 1 0 1 1 1 1 0 0 1 1 2 2 2 2 1 1 1 1 0 0 0 0 1 2 3 3 3 1 -1 1 1 0 -1 0 0 2 3 5 5 4 1 -1 1 1 0 1 1 1 2 3 3 3 3 2 0 1 1 0 0 0 1 3 4 5 5 4 2 0 1 0 0 0 0 1 3 6 8 8 5 2 -1 1 1 0 1 1 2 2 3 4 3 3 2 1 1 1 0 0 1 2 3 5 5 5 4 3 0 -1 1 0 0 1 2 5 8 10 10 7 3 0 -2 1 0 1 2 2 3 3 4 3 3 2 0 -1 1 0 1 2 2 4 5 6 5 4 2 0 -1 1 0 1 2 3 5 8 10 9 6 3 0 -2 1 0 0 2 2 3 3 4 3 2 1 0 -1 1 0 0 3 3 4 5 5 4 3 1 0 -2 1 0 0 3 3 5 7 8 7 4 2 -1 -3 1 1 0 1 3 3 3 3 2 1 0 -1 -1 1 0 0 1 3 4 4 4 3 1 0 -1 -2 1 0 0 2 4 4 5 5 4 2 0 -2 -3 1 1 1 1 1 2 3 2 1 1 0 -1 1 1 1 1 1 2 3 3 2 1 0 -1 -2 1 1 1 0 1 2 4 4 3 1 0 -2 -3 1 1 1 1 1 1 1 1 1 0 0 -1 -2 1 1 1 1 1 1 1 1 1 0 -1 -2 -3 1 1 1 1 1 1 1 2 1 0 -1 -3 -3 1 1 1 1 1 1 1 1 0 0 -1 -2 1 1 1 1 1 1 1 1 0 0 -1 -2 -2 1 1 1 1 1 1 1 1 0 0 -1 -2 -3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -3 1 1 1 1 1 1 1 1 1 1 1 1 -4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 -2 -1 -1 -1 -1 1 1 1 1 1 1 -2 -2 -2 -2 -1 -1 -1 1 1 1 1 1 1 -3 -3 -2 -2 -1 -1 -1 1 1 1 1 1 -1 -1 -1 -1 0 2 2 2 0 -1 1 1 1 -2 -2 -1 -1 1 2 3 1 0 -1 1 1 1 -2 -2 -2 -1 1 2 3 1 0 -1 1 1 1 -1 -1 -1 0 2 5 7 7 4 0 -2 1 1 -1 -1 -1 1 4 8 10 9 3 0 -2 1 1 -1 -1 -1 1 5 10 11 8 2 -1 -2 1 0 0 0 0 2 5 10 15 15 9 1 -1 1 -1 -1 0 0 2 9 20 28 22 11 1 -2 1 -1 -1 0 1 4 16 33 36 21 8 0 -2 1 1 0 0 1 3 8 15 21 21 12 4 -1 -3 -1 0 0 1 4 15 33 44 34 15 3 -2 -3 -1 0 1 2 8 32 65 65 34 11 2 -2 1 1 0 1 2 4 9 16 21 19 11 3 -1 -3 1 0 1 2 6 18 36 45 32 13 3 -2 -3 -1 0 1 3 11 40 76 70 33 11 2 -2 -3 1 0 1 3 4 8 13 16 13 7 2 -2 -3 1 0 1 3 6 15 30 34 22 9 1 -2 -4 1 0 1 4 10 34 62 53 24 7 1 -3 -4 1 0 0 2 4 6 8 9 7 3 0 -3 -4 1 -1 0 3 5 9 17 18 11 4 0 -3 -5 1 -1 0 4 7 18 32 27 12 4 -1 -3 -4 1 1 -1 1 3 4 4 4 2 0 -2 -4 1 1 -1 -1 1 3 5 6 6 3 0 -2 -4 1 1 -1 -1 1 4 7 10 8 4 0 -2 -4 1 1 1 1 0 1 1 2 1 0 -2 -3 -4 1 1 1 1 0 1 2 2 1 0 -2 -3 -5 1 1 1 1 0 1 2 3 2 0 -2 -3 -4 1 1 1 1 1 1 0 0 -1 -2 -3 -4 1 1 1 1 1 1 1 0 0 -1 -3 -3 -4 1 1 1 1 1 1 -1 0 0 -1 -2 -3 -4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -3 -3 -2 -2 -1 -1 -1 1 1 1 1 1 1 -3 -3 -2 -2 -1 -1 -1 1 1 1 1 1 1 -3 -3 -3 -2 -1 -1 1 1 1 1 1 1 -2 -2 -1 0 1 2 2 1 0 -1 1 1 1 -2 -2 -1 0 1 2 2 1 0 1 1 1 1 -3 -2 -2 -1 1 1 1 1 0 1 1 1 1 -1 -1 0 2 6 10 9 6 2 0 -2 1 1 -2 -1 0 2 5 7 6 4 1 0 -1 1 1 -2 -1 0 1 4 5 4 3 1 0 -1 1 -1 -1 0 1 7 24 37 28 13 5 0 -1 1 -1 -1 -1 2 10 23 25 15 7 3 0 -1 1 -2 -1 0 2 8 14 12 8 4 2 0 -1 1 -1 0 1 3 16 53 81 55 21 6 1 -1 1 -1 -1 1 4 23 55 56 28 10 4 1 -1 1 -2 -1 1 5 20 31 24 13 6 3 0 -1 1 -1 0 1 4 21 70100 63 22 7 1 -2 -2 -1 0 1 6 31 71 71 34 12 4 0 -2 -2 -1 0 2 8 26 40 31 15 6 2 0 -1 -2 1 0 1 5 18 58 79 47 17 5 0 -2 -3 1 -1 2 6 25 56 55 27 10 3 0 -2 -3 1 0 2 7 21 31 25 13 5 2 0 -2 -2 1 -1 0 4 10 27 38 24 9 3 -1 -3 -4 1 -1 0 5 12 25 26 14 6 2 -1 -2 -3 1 -1 1 4 10 15 14 8 3 1 -1 -2 -3 1 -1 0 1 5 8 11 8 3 0 -2 -3 1 1 -1 0 2 4 7 8 5 2 0 -2 -3 1 1 -1 0 2 3 5 5 3 2 0 -2 -3 1 1 1 -1 0 1 2 3 2 0 -1 -3 -4 1 1 1 -1 0 1 2 2 1 0 -1 -2 -3 1 1 1 -1 0 1 2 2 1 0 -1 -2 -3 1 1 1 1 1 -1 -1 -1 -1 -2 -3 -4 1 1 1 1 1 1 -1 -1 -1 -1 -2 -3 -3 1 1 1 1 1 1 -1 -1 0 -1 -1 -2 -3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -3 -2 -2 -1 0 0 1 1 1 1 1 1 1 -2 -2 -1 0 0 1 1 1 1 1 1 1 1 -1 -1 0 0 0 1 1 1 1 1 1 1 -3 -2 -1 -1 0 1 1 1 0 1 1 1 1 -2 -2 -1 0 0 1 1 1 1 1 1 1 1 -2 -1 0 0 1 1 1 1 1 1 1 1 1 -2 -1 0 1 3 4 4 3 1 0 1 1 1 -1 -1 0 1 2 3 3 2 1 1 1 1 1 -1 0 0 1 2 3 3 2 1 1 1 1 -1 -1 0 1 5 7 7 6 4 2 0 -1 1 -1 -1 0 1 3 4 5 5 3 2 0 0 1 -1 0 0 1 2 3 4 4 3 1 0 0 1 -1 0 1 4 10 13 11 8 4 2 0 -1 1 -1 0 1 3 5 7 7 5 3 2 0 -1 1 -1 0 1 2 3 4 5 4 2 1 0 -1 1 -1 0 2 6 13 17 14 8 4 2 0 -1 1 -1 1 2 4 6 8 8 6 3 1 0 -1 1 0 1 2 2 4 5 5 4 2 1 0 -1 1 1 0 2 5 11 14 12 7 3 1 -1 -1 -2 1 1 2 4 6 7 7 5 2 1 0 -1 -1 1 1 2 3 4 5 5 3 2 1 0 -1 1 1 0 1 3 6 8 8 5 2 0 -1 -2 -2 1 0 2 3 4 5 5 4 2 0 -1 -1 -1 1 1 2 2 3 4 4 3 1 0 0 -1 1 1 -1 1 2 3 4 4 3 1 0 -1 -2 1 1 0 1 2 2 3 3 2 1 0 -1 -1 1 1 0 1 2 2 2 2 2 1 0 0 0 1 1 1 -1 0 1 2 1 1 0 -1 -2 -2 1 1 1 0 1 2 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 1 -1 0 0 0 -1 -1 -2 1 1 1 1 1 1 0 0 1 0 0 -1 -1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -2 1 1 1 1 1 1 1 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 0 1 1 1 1 1 1 1 1 -1 -1 0 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 2 2 2 1 1 1 1 1 -1 0 1 1 2 3 3 3 2 1 0 1 1 0 1 1 2 3 3 4 3 2 1 0 0 1 1 1 2 2 3 4 4 3 2 1 0 -1 1 1 1 2 2 3 3 4 3 1 1 0 -1 1 1 1 2 2 2 3 3 2 1 0 0 0 1 1 1 1 2 2 2 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14637 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 226 ... 300 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 226 0 1.216 713464 0 2053 801 18 0.22626 0.72728 227 0 1.157 709844 0 2086 806 22 0.22603 0.73493 228 0 1.221 714948 0 2095 784 63 0.22719 0.55620 229 0 1.168 708337 0 2085 818 171 0.22945 0.37693 230 0 1.214 711331 0 2061 779 106 0.23332 0.44679 231 0 1.171 706270 0 2079 819 102 0.23227 0.46882 232 0 1.208 709716 0 2102 815 15 0.22698 0.73643 233 0 1.177 705038 0 2097 817 73 0.23405 0.49956 234 0 1.197 706825 0 2062 814 127 0.23021 0.40020 235 0 1.191 707583 1 2056 807 161 0.23014 0.36138 236 0 1.192 708753 1 2070 802 335 0.22939 0.19036 237 0 1.211 712302 2 2071 783 127 0.23272 0.39844 238 0 1.182 712114 2 2080 776 490 0.23358 0.12116 239 0 1.221 715087 2 2096 771 24 0.23281 0.68677 240 0 1.167 708443 1 2081 811 123 0.22918 0.43282 241 0 1.227 713047 0 2073 771 238 0.23570 0.24775 242 0 1.162 708623 0 2061 817 56 0.22988 0.62168 243 0 1.233 716752 0 2079 772 33 0.23040 0.65117 244 0 1.165 711233 0 2066 803 25 0.23456 0.68914 245 0 1.232 717406 1 2116 773 24 0.23690 0.68280 246 0 1.173 711903 0 2121 804 45 0.23469 0.62633 247 0 1.228 714740 1 2104 780 174 0.23135 0.36322 248 0 1.181 709596 0 2080 803 271 0.23338 0.25073 249 0 1.220 710380 0 2078 792 471 0.22955 0.11952 250 0 1.194 706235 0 2055 841 393 0.23310 0.18371 251 0 1.210 707274 0 2062 832 169 0.22958 0.37884 252 0 1.211 707320 0 2060 825 107 0.23155 0.47323 253 0 1.192 706854 2 2089 820 149 0.22898 0.41420 254 0 1.212 709573 1 2086 777 367 0.23403 0.19053 255 0 1.188 706822 1 2069 787 275 0.23682 0.26026 256 0 1.217 709984 1 2058 771 26 0.23305 0.66852 257 0 1.181 705415 0 2094 807 152 0.23721 0.37450 258 0 1.221 708520 0 2077 815 19 0.23570 0.69700 259 0 1.174 705222 0 2066 826 12 0.23752 0.74158 260 0 1.233 712083 1 2060 833 224 0.23138 0.32540 261 0 1.174 706426 1 2081 829 521 0.23964 0.12054 262 0 1.240 713442 0 2093 815 520 0.23115 0.12296 263 0 1.173 709327 0 2097 814 399 0.23220 0.19410 264 0 1.241 715275 0 2100 783 18 0.23594 0.71806 265 0 1.173 708960 0 2117 815 20 0.23260 0.68904 266 0 1.241 715703 0 2089 798 378 0.23495 0.19143 267 0 1.184 711539 0 2057 792 287 0.23393 0.24976 268 0 1.234 715227 0 2058 766 267 0.23224 0.24761 269 0 1.197 710178 0 2064 797 270 0.23822 0.24618 270 0 1.229 714205 0 2082 762 251 0.22803 0.24812 271 0 1.208 713063 0 2088 785 226 0.23088 0.32031 272 0 1.222 715853 0 2081 792 20 0.23317 0.73373 273 0 1.222 716492 0 2100 753 13 0.23453 0.68389 274 0 1.216 716570 0 2082 794 20 0.22667 0.71750 275 0 1.239 718963 0 2060 749 26 0.22937 0.65105 276 0 1.207 717998 0 2105 777 501 0.23263 0.11603 277 0 1.247 721331 0 2126 766 42 0.23375 0.61060 278 0 1.196 714801 0 2134 770 41 0.23484 0.61924 279 0 1.255 717913 0 2120 759 480 0.23291 0.13081 280 0 1.185 708178 0 2099 812 510 0.23976 0.12009 281 0 1.251 714322 0 2086 795 490 0.23442 0.12400 282 0 1.178 706990 0 2080 804 26 0.24086 0.68304 283 0 1.252 712772 0 2086 778 27 0.23385 0.63259 284 0 1.186 708015 0 2104 781 118 0.24009 0.44113 285 0 1.253 715601 0 2129 759 46 0.23781 0.59528 286 0 1.206 712984 0 2107 766 469 0.23712 0.12019 287 0 1.237 715525 0 2092 778 439 0.22789 0.12121 288 0 1.213 711555 0 2059 790 23 0.23264 0.68177 289 0 1.221 712747 0 2016 778 465 0.23546 0.12840 290 0 1.222 714224 0 2051 768 500 0.23608 0.12149 291 0 1.206 713738 0 2106 766 215 0.23430 0.32681 292 0 1.236 717466 0 2107 756 492 0.23987 0.12070 293 0 1.200 716017 0 2099 751 375 0.24056 0.19551 294 0 1.253 721063 0 2072 755 508 0.23302 0.11666 295 0 1.195 714351 0 2032 790 513 0.23408 0.12568 296 0 1.263 720479 0 2039 787 25 0.23504 0.70310 297 0 1.192 713612 0 2048 799 28 0.23711 0.71922 298 0 1.273 720121 0 2073 749 97 0.23656 0.44443 299 0 1.202 713616 0 2088 772 486 0.23911 0.12650 300 0 1.271 720670 0 2092 762 218 0.23565 0.32812 7969 OUT OF 8653 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.08 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.35 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.086 78.756 79.243 90.369 89.814 90.062 REC. CELL PARAMETERS 0.026964 0.012698 0.012620 89.631 90.186 89.939 COORDINATES OF UNIT CELL A-AXIS 4.598 -21.929 -29.553 COORDINATES OF UNIT CELL B-AXIS 1.892 -63.035 47.174 COORDINATES OF UNIT CELL C-AXIS -78.586 -7.145 -7.249 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.015 0.004 0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001303 0.002073 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.44 524.74 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 7962 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1722 576 520 694 1067 1057 1023 704 541 SIGMAB (degree) 0.265 0.250 0.251 0.257 0.261 0.263 0.273 0.273 0.259 SIGMAR (degree) 0.212 0.226 0.220 0.203 0.203 0.209 0.213 0.214 0.223 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 7962 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -2 -2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 1 1 0 0 0 1 1 1 1 0 0 0 0 0 0 -1 -1 0 1 1 1 1 0 0 0 0 0 -1 -1 -1 0 1 1 1 1 0 0 0 0 1 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 1 3 3 3 2 1 0 0 0 0 -1 -1 0 1 4 5 5 3 1 0 0 0 1 0 0 1 2 3 3 3 2 1 0 0 0 0 0 0 1 2 4 5 5 3 2 -1 0 0 0 0 0 1 3 7 9 9 5 2 -1 0 0 0 0 0 1 2 3 4 3 2 1 0 0 0 0 0 1 1 3 5 6 6 4 2 0 0 0 0 0 0 1 4 8 11 11 6 2 -1 0 0 0 0 1 1 2 3 4 3 2 1 0 0 0 0 0 1 1 3 5 6 5 3 1 -1 0 0 0 0 1 2 5 9 10 9 5 2 -1 -3 0 0 0 1 2 2 3 3 3 1 0 -1 0 0 0 0 1 2 3 5 5 4 2 0 -2 -3 0 0 0 1 2 5 8 9 7 3 0 -2 -4 0 0 0 0 1 2 3 3 2 1 -1 -2 0 0 0 0 0 2 3 4 4 2 1 -1 -3 0 0 -1 0 0 2 4 5 5 3 1 -1 -4 -5 0 0 0 0 1 1 1 1 1 0 -2 -3 0 0 0 0 0 1 2 2 2 1 -1 -2 -3 0 0 0 0 0 1 2 3 2 1 -1 -3 -4 0 0 0 0 0 0 0 0 0 -1 -2 -3 0 0 0 0 0 0 0 0 0 0 -1 -2 -3 -4 0 0 0 0 0 0 0 0 0 -1 -2 -4 -5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -2 -4 -5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -3 -2 -2 -2 -2 0 0 0 0 0 0 0 -3 -3 -3 -3 -3 -3 0 0 0 0 0 0 0 -4 -4 -3 -3 -3 -3 0 0 0 0 0 0 -2 -2 -2 -2 -1 1 1 1 0 0 0 0 0 -2 -3 -2 -2 -1 0 1 1 0 0 0 0 0 -3 -3 -3 -2 -1 1 1 0 0 0 0 0 0 -1 -2 -1 0 2 5 8 6 3 0 -3 0 0 -2 -2 -2 0 3 7 9 7 2 -1 -3 0 0 -3 -2 -2 0 4 9 10 6 1 -1 -3 0 0 -1 -1 -1 1 5 12 17 14 7 1 -2 0 -1 -1 -1 -1 2 9 21 26 19 7 0 -3 0 -2 -2 -1 0 3 16 31 31 17 6 -1 -3 0 -1 0 0 0 2 8 17 23 20 9 2 -2 0 -1 -1 0 0 4 16 35 41 29 11 2 -3 -4 -2 -1 -1 1 8 33 62 57 29 8 0 -3 0 0 0 0 1 3 9 18 22 18 9 2 -2 -5 0 -1 0 1 5 20 39 43 28 11 2 -3 -5 -2 -1 0 2 11 43 75 64 30 9 1 -3 -5 0 -1 0 1 3 8 15 17 13 6 1 -3 -5 0 -1 0 2 5 17 32 33 20 7 0 -4 -6 0 -1 0 2 10 37 62 50 23 7 0 -4 -6 0 -1 0 1 3 6 9 9 6 2 -1 -4 -6 0 -1 0 2 4 10 17 18 10 3 -2 -5 -7 0 -1 0 3 6 19 33 27 12 3 -2 -5 -7 0 -1 -1 0 1 3 3 3 1 -1 -3 -5 0 0 -1 -1 0 2 4 5 5 2 -1 -4 -6 0 0 -2 -1 0 3 6 9 8 3 -1 -4 -6 0 0 0 0 -1 0 1 1 0 -1 -3 -5 -6 0 0 0 0 -1 0 1 1 0 -1 -3 -5 -7 0 0 0 0 -1 0 2 2 1 -1 -3 -5 -7 0 0 0 0 0 0 0 -1 -2 -3 -4 -6 0 0 0 0 0 0 0 -1 -1 -2 -3 -5 -7 0 0 0 0 0 0 0 -1 -1 -2 -3 -5 -6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4 -4 -3 -3 -2 -2 0 0 0 0 0 0 0 -4 -3 -3 -2 -2 -2 0 0 0 0 0 0 0 -4 -3 -3 -2 -2 -1 0 0 0 0 0 0 -4 -3 -3 -2 0 1 1 1 0 0 0 0 0 -4 -3 -3 -2 0 1 1 0 0 0 0 0 0 -4 -3 -3 -1 0 1 0 0 0 0 0 0 0 -3 -3 -2 1 5 8 8 5 1 -1 -2 0 0 -3 -3 -2 1 5 6 5 3 1 -1 -2 0 0 -3 -3 -2 1 3 4 3 2 0 -1 -2 0 -2 -2 -2 0 7 23 34 25 11 3 -1 -3 0 -3 -3 -2 1 10 24 25 14 6 2 -1 -2 0 -3 -3 -1 1 9 15 13 7 3 1 -1 -2 0 -2 -1 -1 2 16 54 78 51 19 5 0 -3 0 -3 -2 -1 4 24 58 59 29 9 2 -1 -2 0 -2 -1 0 5 22 35 27 13 5 1 -1 -2 0 -2 -1 0 3 23 74100 61 22 6 0 -3 -4 -2 -1 0 6 33 77 77 37 12 3 -1 -3 -3 -2 -1 1 7 28 45 35 16 6 1 -1 -2 -3 0 -1 1 4 20 62 82 49 18 5 -1 -4 -5 0 -1 1 5 26 62 62 31 11 3 -1 -3 -4 0 -1 1 6 21 36 29 15 6 1 -1 -3 -3 0 -1 0 3 10 29 41 26 10 2 -2 -4 -6 0 -2 0 3 11 27 30 17 6 1 -2 -4 -5 0 -1 1 3 9 17 16 9 3 0 -2 -3 -4 0 -2 -1 1 4 8 11 8 3 -1 -3 -5 0 0 -3 -1 1 3 7 8 5 2 -1 -3 -4 0 0 -2 0 1 3 5 5 3 1 -1 -3 -3 0 0 0 0 -1 1 2 2 1 -1 -3 -5 -6 0 0 0 0 0 1 1 1 0 -1 -3 -4 -5 0 0 0 0 0 1 1 1 0 -1 -2 -3 -4 0 0 0 0 0 0 -1 -1 -2 -3 -5 -6 0 0 0 0 0 0 0 -2 -2 -2 -3 -4 -5 0 0 0 0 0 0 0 -2 -1 -2 -2 -3 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3 -2 -2 -2 -1 0 0 0 0 0 0 0 0 -3 -2 -2 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4 -3 -2 -1 0 1 0 0 0 0 0 0 0 -3 -2 -1 -1 0 0 0 0 0 0 0 0 0 -2 -2 -1 0 0 0 0 0 0 0 0 0 0 -3 -2 -1 0 2 3 2 1 0 0 0 0 0 -2 -1 0 0 2 2 2 1 0 0 0 0 0 -1 0 0 1 1 2 1 1 0 0 0 0 -3 -2 -1 1 5 7 7 4 2 1 0 -1 0 0 -1 0 1 2 4 4 3 2 1 0 0 0 0 0 1 1 2 3 3 2 1 1 0 0 0 -2 -1 0 4 11 14 11 6 3 1 0 -1 0 -1 0 1 2 5 6 6 4 2 1 0 -1 0 0 0 1 2 3 4 4 3 1 1 0 0 0 -1 0 1 6 15 18 14 8 3 1 -1 -1 -2 0 1 2 3 6 8 7 4 2 0 -1 -1 0 0 1 2 2 4 5 4 3 1 0 0 0 0 0 0 2 5 12 16 13 7 3 0 -1 -2 -2 0 1 2 3 6 7 7 4 2 0 -1 -1 -1 0 1 2 2 3 4 4 2 1 0 -1 0 0 0 -1 2 3 6 9 8 5 2 0 -1 -2 -2 0 0 2 2 4 5 5 3 1 0 -1 -1 -1 0 0 2 2 3 3 3 2 1 0 0 0 0 0 -2 0 1 2 3 4 2 0 -1 -2 -2 0 0 0 1 1 2 2 2 1 0 0 -1 -1 0 0 0 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -2 -2 0 0 0 0 1 1 1 1 0 0 0 -1 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -2 -2 -2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 2 2 2 2 1 1 0 0 0 0 1 2 2 2 3 3 2 1 1 0 0 0 0 1 2 3 3 3 3 2 1 0 0 0 0 0 1 2 2 3 3 3 2 1 0 0 0 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 14655 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 301 ... 375 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 301 0 1.221 715766 0 2105 762 135 0.23926 0.43407 302 0 1.261 717073 0 2082 737 19 0.24144 0.71108 303 0 1.235 717305 1 2051 731 17 0.23943 0.68207 304 0 1.247 718618 1 2068 751 493 0.23546 0.12229 305 0 1.252 718249 1 2070 748 487 0.23338 0.11943 306 0 1.224 716656 1 2075 757 286 0.23552 0.25987 307 0 1.267 720876 0 2056 722 343 0.23154 0.19265 308 0 1.213 715247 0 2092 722 340 0.23974 0.18077 309 0 1.283 721884 0 2092 717 431 0.23177 0.12156 310 0 1.209 715309 1 2092 751 478 0.23837 0.12767 311 0 1.286 720574 1 2121 737 23 0.23661 0.74824 312 0 1.217 712654 0 2115 765 505 0.23663 0.12508 313 0 1.270 718695 0 2101 737 17 0.23600 0.68453 314 0 1.232 718166 0 2084 728 452 0.23556 0.12005 315 0 1.255 720641 0 2063 721 461 0.23387 0.11257 316 0 1.258 719691 1 2068 716 442 0.23214 0.12283 317 0 1.233 717541 1 2067 694 228 0.23274 0.24733 318 0 1.270 723922 0 2082 663 417 0.23326 0.12236 319 0 1.217 719419 0 2087 709 29 0.23419 0.66892 320 0 1.280 722008 0 2084 707 15 0.23399 0.71904 321 0 1.206 713245 0 2062 755 17 0.23609 0.71784 322 0 1.283 718261 0 2069 725 17 0.23522 0.72075 323 0 1.211 711798 0 2070 735 73 0.23773 0.51265 324 0 1.285 719058 0 2081 726 100 0.23309 0.46604 325 0 1.225 715050 0 2117 725 124 0.23602 0.41700 326 0 1.275 721222 0 2133 716 439 0.23648 0.12263 327 0 1.240 717052 0 2104 728 125 0.23651 0.42688 328 0 1.266 718384 0 2117 729 461 0.23038 0.11686 329 0 1.264 716325 0 2107 762 267 0.23578 0.25760 330 0 1.249 716540 0 2123 739 25 0.23844 0.66087 331 0 1.289 721143 0 2135 715 19 0.24242 0.69792 332 0 1.225 711668 0 2129 775 22 0.24189 0.69433 333 0 1.295 716767 0 2123 727 22 0.23451 0.68890 334 0 1.217 708946 0 2121 765 15 0.23964 0.69490 335 0 1.295 717353 0 2120 737 454 0.23829 0.11772 336 0 1.229 711058 0 2126 768 33 0.23886 0.64996 337 0 1.287 717068 0 2154 761 465 0.23828 0.12422 338 0 1.260 715825 1 2159 733 189 0.24022 0.31602 339 0 1.261 716284 0 2140 716 119 0.24046 0.41290 340 0 1.277 717616 0 2118 729 24 0.23186 0.64951 341 0 1.237 714762 0 2112 732 453 0.23471 0.12473 342 0 1.283 718169 0 2113 755 48 0.23724 0.58317 343 0 1.215 711517 0 2102 754 21 0.24175 0.65987 344 0 1.294 717706 0 2130 730 438 0.24245 0.12177 345 0 1.216 710006 0 2112 760 263 0.24428 0.24981 346 0 1.293 717696 0 2092 760 268 0.23405 0.25546 347 0 1.227 713663 0 2099 718 146 0.24065 0.38164 348 0 1.289 720776 0 2100 726 17 0.23390 0.71247 349 0 1.257 717451 0 2094 734 276 0.24345 0.25583 350 0 1.271 719718 0 2101 728 473 0.24089 0.11839 351 0 1.280 720240 0 2099 739 478 0.24050 0.11544 352 0 1.247 718366 0 2091 753 33 0.24015 0.68526 353 0 1.294 725334 0 2090 696 260 0.23906 0.25889 354 0 1.237 721070 0 2098 699 24 0.23894 0.74108 355 0 1.301 727763 0 2086 697 58 0.23554 0.57488 356 0 1.226 722274 0 2085 705 459 0.23860 0.12807 357 0 1.304 727409 0 2102 687 454 0.23826 0.12124 358 0 1.226 720231 0 2103 696 462 0.24228 0.12321 359 0 1.301 726980 0 2092 671 25 0.24194 0.69289 360 0 1.243 719900 0 2093 730 20 0.24208 0.73475 361 0 1.298 725449 0 2095 703 202 0.24263 0.33222 362 0 1.263 722302 0 2058 707 466 0.24095 0.11808 363 0 1.287 722967 0 2073 719 350 0.24025 0.19008 364 0 1.287 721338 0 2072 712 466 0.24447 0.12735 365 0 1.267 720769 0 2073 714 480 0.24288 0.12021 366 0 1.307 725207 0 2064 682 16 0.24260 0.69124 367 0 1.250 722147 0 2068 707 476 0.24196 0.12126 368 0 1.314 725768 0 2040 707 256 0.23839 0.26207 369 0 1.236 716404 0 2046 713 273 0.24404 0.24489 370 0 1.319 721991 0 2067 720 334 0.24605 0.18775 371 0 1.244 717947 0 2068 726 359 0.25157 0.19474 372 0 1.318 725731 0 2042 675 14 0.24580 0.67626 373 0 1.267 720911 0 2070 705 453 0.24446 0.11554 374 0 1.302 720618 0 2064 730 345 0.24689 0.19418 375 0 1.295 720031 0 2031 747 473 0.24029 0.12016 7048 OUT OF 7712 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.16 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.38 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.172 78.801 79.014 90.152 89.948 90.138 REC. CELL PARAMETERS 0.026902 0.012690 0.012656 89.848 90.051 89.862 COORDINATES OF UNIT CELL A-AXIS 4.578 -21.951 -29.646 COORDINATES OF UNIT CELL B-AXIS 1.820 -63.064 47.215 COORDINATES OF UNIT CELL C-AXIS -78.387 -7.160 -6.891 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.004 0.032 0.010 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001085 0.001946 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.26 524.64 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 7044 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1635 586 522 654 869 768 767 643 554 SIGMAB (degree) 0.260 0.253 0.248 0.246 0.247 0.253 0.265 0.269 0.259 SIGMAR (degree) 0.203 0.227 0.216 0.199 0.189 0.186 0.192 0.206 0.223 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 7044 STRONG REFLECTIONS ***** 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -2 -4 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -2 0 0 0 0 0 0 0 0 -1 -1 -1 -2 -2 0 0 0 0 0 0 -1 -1 -2 -2 -2 -3 -2 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 1 0 0 0 0 1 2 3 2 0 0 0 0 1 0 0 0 0 2 3 3 2 -1 0 0 0 0 0 -1 -1 0 3 5 4 2 -1 0 0 0 1 0 0 0 1 2 4 4 3 1 0 0 0 1 0 0 0 1 4 6 6 4 1 0 0 1 1 0 0 0 2 6 10 10 6 1 0 0 0 1 0 0 0 1 3 4 4 3 1 -1 0 0 1 0 0 0 2 4 6 7 4 1 -1 0 0 1 0 0 0 3 7 11 12 7 2 -2 0 0 0 0 0 0 1 2 4 3 2 0 -1 0 0 0 0 0 0 2 4 6 6 3 1 -2 0 0 0 1 0 1 3 7 11 10 6 1 -2 0 0 0 0 0 0 1 2 3 3 1 0 -2 0 0 0 0 0 1 2 4 5 4 2 0 -2 0 0 0 0 1 1 3 6 8 7 3 0 -3 0 0 0 0 0 0 1 2 2 1 0 -1 -3 0 0 0 0 0 1 2 3 3 1 0 -1 -3 0 0 0 0 0 1 2 4 4 2 0 -2 -4 0 0 0 0 0 0 0 1 1 0 -1 -2 0 0 0 0 0 0 0 1 1 1 0 -1 -3 -4 0 0 0 0 0 0 1 1 0 -1 -2 -3 -5 0 0 0 0 0 0 0 0 -1 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -2 -3 0 0 0 0 0 0 0 -1 0 0 -1 -2 -3 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -3 -3 -3 -3 0 0 0 0 0 0 0 -2 -3 -3 -4 -4 -3 0 0 0 0 0 0 0 -3 -3 -3 -3 -3 -3 0 0 0 0 0 0 -1 -1 -1 -2 -1 -1 0 -1 -2 0 0 0 0 -2 -2 -2 -2 -2 -1 -1 -1 -2 0 0 0 0 -2 -3 -3 -3 -2 -1 -1 -1 -2 0 0 0 0 0 -1 -1 -1 1 4 6 5 2 -1 0 0 0 -1 -1 -2 -1 1 6 8 5 1 -2 0 0 0 -2 -2 -2 -1 3 7 7 3 0 -2 0 0 0 0 0 -1 0 4 11 17 15 7 1 -3 0 0 -1 -1 -1 1 7 20 25 17 6 0 -4 0 0 -1 -1 -1 2 14 30 28 13 3 -1 -4 0 0 1 0 0 1 6 15 23 21 10 2 -3 0 0 0 0 0 2 14 34 42 29 11 2 -4 0 0 0 0 0 6 30 63 58 27 8 1 -3 0 0 1 1 0 1 7 16 22 19 9 2 -3 0 0 0 0 0 3 16 36 44 30 12 2 -4 0 0 0 0 1 9 38 75 69 32 10 1 -3 0 0 0 0 1 1 6 12 16 13 6 0 -4 0 0 0 1 1 3 12 28 33 22 8 1 -4 0 0 0 1 1 7 30 59 54 26 8 0 -4 -6 0 0 0 0 1 3 7 8 5 1 -2 -5 0 0 -1 0 1 2 6 14 16 10 3 -2 -6 0 0 -1 0 1 4 14 28 27 13 3 -2 -5 -7 0 0 -1 0 0 1 2 1 -1 -2 -4 -6 0 0 0 -1 0 1 2 3 3 1 -2 -4 -6 0 0 0 -1 0 2 4 6 6 2 -1 -4 -6 0 0 0 0 0 -1 0 -1 -2 -3 -4 -5 -6 0 0 0 0 -1 0 0 -1 -2 -3 -4 -6 -7 0 0 0 0 -1 0 0 0 -1 -3 -4 -5 -7 0 0 0 0 0 0 0 -2 -3 -5 -6 0 0 0 0 0 0 0 0 0 -2 -3 -4 -6 -7 0 0 0 0 0 0 0 -1 -2 -3 -4 -5 -6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3 -3 -3 -3 -3 -2 0 0 0 0 0 0 0 -3 -3 -2 -2 -2 -2 0 0 0 0 0 0 0 -3 -2 -2 -2 -1 0 0 0 0 0 0 0 -3 -3 -3 -2 -1 0 0 0 -1 0 0 0 0 -3 -2 -2 -2 -1 0 0 0 -1 0 0 0 0 -2 -2 -2 -2 -1 0 0 0 -1 0 0 0 0 -3 -2 -2 0 4 6 5 2 0 -1 0 0 0 -3 -2 -2 0 3 4 2 1 0 -1 0 0 0 -2 -2 -1 0 1 2 1 0 0 -1 0 0 0 -2 -1 0 5 22 31 20 7 2 0 -3 0 0 -2 -1 0 8 20 19 9 3 1 -1 -3 0 0 -2 -1 1 6 10 8 4 1 1 -1 -2 0 0 -1 0 1 15 53 76 47 16 4 0 -3 0 0 -1 0 3 22 52 48 22 7 2 -1 -2 0 0 -1 0 4 17 25 18 9 3 1 0 -2 0 0 0 0 3 20 70100 62 22 6 0 -3 0 0 -1 0 5 30 70 67 32 11 3 -1 -3 0 0 0 1 6 22 33 25 13 5 1 -1 -2 0 0 0 1 3 16 56 81 51 19 5 0 -4 -5 0 0 1 4 23 54 54 27 10 3 -1 -3 -4 0 0 1 5 16 26 21 12 5 1 -1 -2 -2 0 -1 1 2 7 24 37 26 10 2 -1 -4 -5 0 -2 1 2 9 22 25 15 6 1 -1 -3 -5 0 -2 1 2 6 12 11 7 3 0 -1 -2 -3 0 0 -1 1 2 5 8 6 2 -1 -3 -5 0 0 0 -1 1 2 4 5 4 1 -1 -3 -4 0 0 0 -1 1 1 3 3 2 1 -1 -2 -3 0 0 0 0 -1 0 0 0 -1 -2 -3 -5 -6 0 0 0 0 -1 0 0 -1 -1 -2 -3 -4 -4 0 0 0 0 -1 -1 -1 -1 -1 -1 -2 -3 -3 0 0 0 0 0 0 -2 -2 -3 -4 -5 -6 0 0 0 0 0 0 0 -2 -3 -3 -3 -4 -4 0 0 0 0 0 0 0 -2 -2 -2 -2 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -2 -1 -1 0 0 0 0 0 0 0 0 0 0 -2 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -2 -1 0 0 1 1 1 0 0 -1 0 0 0 -2 0 0 1 1 1 1 0 0 -1 0 0 0 -2 0 1 1 1 1 0 0 0 0 0 0 0 -1 0 1 3 4 4 2 1 1 0 -1 0 0 0 1 1 2 3 3 2 1 1 0 -1 0 0 0 1 2 2 2 2 1 1 0 0 0 0 0 0 1 3 7 9 7 4 2 0 0 -1 0 0 1 2 2 3 4 4 3 1 0 0 0 0 0 1 2 3 3 3 3 2 1 0 0 0 0 0 1 2 5 9 12 10 6 3 0 -1 -1 0 0 2 2 3 4 5 5 4 1 0 0 0 0 0 2 2 3 3 3 3 2 1 0 0 0 0 0 1 2 4 8 10 9 6 3 0 -1 -1 -1 0 1 2 3 4 5 5 3 1 0 0 -1 0 0 1 2 3 3 3 3 2 1 0 0 0 0 0 -1 1 2 4 5 6 4 2 0 -1 -1 -1 0 0 1 2 2 3 3 2 1 0 0 -1 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 0 1 2 2 2 1 -1 -1 -1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 2 2 2 1 1 1 0 0 0 0 0 1 2 3 2 2 2 1 0 0 0 0 0 0 1 2 3 3 2 2 1 0 0 0 0 0 0 1 1 3 2 2 1 1 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 14630 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 376 ... 450 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 376 0 1.270 720165 0 2039 757 481 0.23998 0.12198 377 0 1.302 724254 0 2070 733 251 0.23932 0.26072 378 0 1.250 719494 0 2067 726 260 0.24500 0.25808 379 0 1.316 725850 0 2058 727 452 0.23593 0.12264 380 0 1.243 719751 0 2093 743 361 0.23992 0.19393 381 0 1.324 726672 0 2060 710 17 0.23693 0.69466 382 0 1.249 720567 0 2044 730 246 0.23924 0.24857 383 0 1.326 728098 0 2058 722 28 0.23670 0.67988 384 0 1.279 725263 0 2060 709 178 0.23908 0.33498 385 0 1.315 727022 0 2043 722 466 0.24243 0.11842 386 0 1.299 723826 0 2058 739 475 0.23487 0.11909 387 0 1.288 720614 0 2065 751 20 0.23954 0.67152 388 0 1.320 724211 0 2038 711 244 0.23736 0.25579 389 0 1.266 719163 0 2055 746 468 0.24582 0.12712 390 0 1.339 724053 0 2045 717 20 0.24448 0.63780 391 0 1.258 716645 0 2065 734 473 0.24261 0.12447 392 0 1.338 725124 0 2050 716 13 0.23855 0.71083 393 0 1.274 717595 0 2056 758 369 0.23968 0.19448 394 0 1.324 722479 0 2056 743 482 0.23579 0.11849 395 0 1.293 718835 0 2085 745 357 0.23902 0.19488 396 0 1.302 719846 0 2060 739 354 0.23925 0.19405 397 0 1.313 720807 0 2066 741 44 0.23978 0.58889 398 0 1.280 716921 0 2057 774 35 0.23825 0.63129 399 0 1.331 723086 0 2064 717 468 0.23773 0.12001 400 0 1.263 717453 1 2080 742 358 0.24089 0.19057 401 0 1.346 724029 0 2066 726 473 0.23709 0.12382 402 0 1.269 717159 0 2047 767 19 0.24153 0.72341 403 0 1.345 724870 0 2039 737 24 0.23692 0.69030 404 0 1.292 719986 0 2058 729 481 0.23536 0.12498 405 0 1.323 721836 0 2083 741 377 0.24012 0.19402 406 0 1.321 720942 0 2064 756 474 0.23355 0.12449 407 0 1.290 717078 0 2049 750 471 0.23703 0.12265 408 0 1.346 721848 0 2048 760 490 0.24096 0.12649 409 0 1.278 716396 0 2055 771 22 0.24048 0.73715 410 0 1.357 723089 0 2059 758 16 0.23749 0.76241 411 0 1.276 712558 0 2054 776 379 0.23481 0.19203 412 0 1.349 718291 0 2063 758 15 0.23998 0.69712 413 0 1.300 714373 0 2053 777 17 0.24169 0.68869 414 0 1.325 718010 0 2068 756 16 0.23928 0.67187 415 0 1.323 719693 0 2052 711 14 0.23952 0.66280 416 0 1.293 717083 0 2037 750 274 0.24056 0.24700 417 0 1.336 720117 0 2051 742 476 0.24218 0.12172 418 0 1.272 713495 0 2047 783 14 0.24051 0.70417 419 0 1.355 723523 0 2040 730 473 0.24487 0.11733 420 0 1.275 717383 0 2049 757 15 0.23794 0.74641 421 0 1.355 724039 0 2050 722 350 0.24293 0.18875 422 0 1.300 718606 0 2032 750 9 0.23964 0.75404 423 0 1.340 722188 0 2031 740 126 0.23805 0.43875 424 0 1.332 720256 0 2027 728 471 0.24175 0.12996 425 0 1.313 719542 0 2022 712 454 0.23682 0.11765 426 0 1.360 724500 0 2033 712 16 0.23547 0.73760 427 0 1.291 718219 0 2015 733 211 0.23556 0.32222 428 0 1.371 724634 0 2063 720 459 0.23983 0.12003 429 0 1.289 717388 0 2046 723 465 0.23473 0.11905 430 0 1.369 723174 0 2010 701 347 0.23775 0.19349 431 0 1.315 715913 0 2037 753 381 0.24140 0.19548 432 0 1.349 719184 0 2031 721 348 0.24125 0.19269 433 0 1.348 718880 0 2056 747 490 0.24011 0.12891 434 0 1.321 717404 0 2045 737 19 0.24468 0.71107 435 0 1.379 721934 0 2054 735 494 0.23939 0.11117 436 0 1.297 714095 0 2078 806 529 0.24259 0.13096 437 0 1.385 721506 0 2066 723 484 0.23741 0.12036 438 0 1.301 715165 0 2051 736 287 0.24281 0.27149 439 0 1.379 719634 0 2053 739 486 0.23909 0.12445 440 0 1.336 714672 0 2052 751 491 0.24302 0.11557 441 0 1.356 717818 0 2031 739 512 0.24228 0.11521 442 0 1.362 719588 0 2020 743 318 0.23958 0.27770 443 0 1.325 717374 0 2044 699 14 0.24825 0.78412 444 0 1.388 722948 0 2033 690 460 0.24475 0.11466 445 0 1.299 715978 0 2003 727 379 0.24234 0.19640 446 0 1.384 724707 0 2014 681 275 0.23975 0.26408 447 0 1.299 714250 0 2034 726 375 0.23839 0.18981 448 0 1.377 719817 0 2052 730 376 0.23771 0.19096 449 0 1.336 716730 0 2040 719 380 0.24665 0.19385 450 0 1.358 719501 0 2049 692 201 0.23580 0.33529 7049 OUT OF 7692 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.17 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.39 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.166 78.861 78.917 90.220 89.794 90.265 REC. CELL PARAMETERS 0.026907 0.012681 0.012672 89.781 90.205 89.736 COORDINATES OF UNIT CELL A-AXIS 4.570 -21.926 -29.659 COORDINATES OF UNIT CELL B-AXIS 1.788 -63.046 47.340 COORDINATES OF UNIT CELL C-AXIS -78.267 -7.179 -7.109 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.026 0.019 -0.003 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001509 0.002023 0.648558 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.60 524.70 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 7048 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1622 577 503 601 846 824 832 655 541 SIGMAB (degree) 0.255 0.252 0.248 0.242 0.245 0.250 0.258 0.263 0.258 SIGMAR (degree) 0.211 0.239 0.226 0.215 0.203 0.190 0.186 0.202 0.231 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 7048 STRONG REFLECTIONS ***** 0 0 0 0 0 -1 -2 0 0 0 0 0 0 0 0 0 0 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -2 0 0 0 0 0 0 0 -1 -1 -2 -2 -2 -3 0 0 0 0 0 0 -1 -2 -2 -3 -3 -3 -4 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 0 1 0 0 -1 0 0 1 0 -1 0 0 0 0 0 -1 -1 -1 -1 0 0 -1 -3 0 0 0 0 1 1 0 0 1 2 4 4 3 0 0 0 0 0 0 0 0 1 3 5 5 2 -1 0 0 0 0 0 -1 -1 0 3 6 5 1 -3 0 0 0 1 1 0 0 1 3 5 6 4 1 0 0 0 1 1 0 0 1 5 8 8 5 1 0 0 0 1 1 -1 0 2 8 13 11 6 0 0 0 0 1 1 0 0 2 4 5 6 4 1 -2 0 0 1 1 0 0 2 6 8 8 5 1 -2 0 0 1 1 0 0 4 10 14 13 7 1 -3 0 0 1 1 1 0 1 3 4 4 3 0 -2 0 0 1 1 0 0 2 5 7 7 4 0 -3 0 0 1 1 0 1 4 9 12 10 5 0 -3 0 0 1 1 0 0 1 2 3 3 1 -1 -3 0 0 1 1 1 0 2 4 5 4 2 -1 -3 0 0 0 1 1 1 3 7 8 6 2 -1 -4 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 1 2 2 1 0 -2 -4 0 0 0 1 1 1 2 3 4 2 0 -2 -4 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -2 -3 0 0 0 0 0 0 0 1 1 0 -1 -3 -5 -6 0 0 0 0 0 0 -1 -1 -1 -2 0 0 0 0 0 0 0 0 0 -1 -1 -1 -2 -3 0 0 0 0 0 0 0 -1 0 -1 -2 -3 -4 -6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 -3 -3 -4 -4 -4 0 0 0 0 0 0 0 -3 -4 -5 -5 -5 -4 0 0 0 0 0 0 0 -5 -5 -6 -5 -4 -3 0 0 0 0 0 0 -1 -2 -2 -2 -2 -1 0 -2 -3 0 0 0 0 -2 -2 -3 -3 -2 -1 -2 -2 -3 0 0 0 0 -4 -4 -3 -4 -3 -2 -2 -2 0 0 0 0 0 -1 -1 -1 -1 0 5 8 5 1 -4 0 0 0 -2 -2 -2 -2 1 6 8 4 -1 -4 0 0 0 -3 -2 -2 -1 2 6 6 2 -1 -3 0 0 0 0 0 -1 0 4 14 20 15 6 -1 0 0 0 -1 -1 -1 0 8 22 26 15 4 -2 0 0 0 -2 -1 -1 2 15 31 27 12 2 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4 -3 -2 -2 -1 -1 -1 0 0 0 0 0 0 0 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 -3 -2 -1 0 1 1 0 0 0 0 0 0 0 -2 -1 0 1 1 1 0 0 0 0 0 0 0 0 -1 0 1 1 1 0 1 0 0 0 0 0 -2 -1 1 4 6 4 2 0 0 -1 0 0 0 -1 0 2 3 3 3 1 0 0 0 0 0 0 -1 1 2 2 2 2 1 1 0 0 0 0 0 0 1 4 10 13 9 5 2 0 -1 -2 0 0 0 2 3 5 6 5 3 1 0 -1 -1 0 0 0 2 3 3 3 3 2 1 0 0 0 0 0 0 2 5 13 17 12 7 3 1 -1 -1 0 0 1 3 4 6 7 6 4 2 0 -1 -1 0 0 1 2 3 4 4 4 3 1 0 -1 0 0 0 0 2 4 10 13 11 6 3 1 -1 -1 0 0 0 2 3 5 6 5 3 2 0 -1 -1 0 0 0 1 3 3 4 3 2 1 0 -1 0 0 0 0 1 2 4 7 7 4 2 0 -1 -1 0 0 0 0 2 2 4 4 2 1 0 -1 -1 0 0 0 0 2 2 2 2 1 0 0 0 0 0 0 0 -1 -1 0 1 2 2 0 -1 -1 -2 0 0 0 -1 0 1 1 1 1 0 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 0 1 0 0 0 0 -2 -2 -1 -1 -1 -1 -2 -2 -2 0 0 0 0 -2 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -2 -2 -2 -2 -2 -2 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 1 2 2 1 1 1 1 0 0 0 0 0 0 1 3 2 2 2 2 1 0 0 0 0 0 1 2 3 2 3 3 2 1 0 -1 0 0 0 0 1 2 2 2 2 1 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 -1 -1 0 0 0 0 0 1 2 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 14599 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 451 ... 525 ****************************************************************************** USING 4 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 451 0 1.367 720804 0 2055 679 456 0.23873 0.12345 452 0 1.319 713489 0 2043 700 279 0.24347 0.26686 453 0 1.383 718758 0 2058 703 20 0.24251 0.76369 454 0 1.303 712552 0 2080 713 472 0.24831 0.12887 455 0 1.391 718793 0 2074 683 356 0.24163 0.19865 456 0 1.306 710413 0 2087 704 470 0.24248 0.13441 457 0 1.372 715534 0 2087 723 492 0.23904 0.12310 458 0 1.322 710474 0 2095 714 483 0.24639 0.13368 459 0 1.345 712908 0 2079 695 9 0.24253 0.77464 460 0 1.342 712232 0 2094 710 14 0.24048 0.77503 461 0 1.325 709872 0 2086 709 368 0.24518 0.20130 462 0 1.369 712926 0 2081 718 14 0.23891 0.73668 463 0 1.301 705995 0 2097 755 531 0.24247 0.11799 464 0 1.385 712360 0 2097 735 369 0.23388 0.19495 465 0 1.294 704037 0 2118 761 490 0.24126 0.12414 466 0 1.384 711551 0 2122 739 473 0.23495 0.12078 467 0 1.322 704548 0 2138 771 500 0.24087 0.12967 468 0 1.365 708756 0 2159 749 488 0.23696 0.11435 469 0 1.355 706262 0 2153 747 370 0.23857 0.19305 470 0 1.330 703232 0 2138 747 10 0.24129 0.79837 471 0 1.360 707482 0 2136 752 484 0.23919 0.12441 472 0 1.301 701925 0 2146 790 10 0.23903 0.78602 473 0 1.384 709962 0 2147 770 519 0.23912 0.12252 474 0 1.307 701747 0 2137 812 265 0.23715 0.33330 475 0 1.391 708422 0 2147 772 518 0.23670 0.12379 476 0 1.317 701556 0 2165 780 402 0.23928 0.19966 477 0 1.377 706861 0 2166 773 413 0.23882 0.19154 478 0 1.349 704005 0 2163 767 527 0.24216 0.11749 479 0 1.341 703503 0 2184 762 237 0.24007 0.33220 480 0 1.374 707554 0 2161 756 507 0.24259 0.12406 481 0 1.310 700024 0 2157 805 539 0.23955 0.12564 482 0 1.390 706352 0 2167 783 400 0.24012 0.19861 483 0 1.298 696226 0 2160 817 37 0.24192 0.72049 484 0 1.383 703937 0 2122 781 523 0.23387 0.13169 485 0 1.320 698453 0 2148 814 569 0.24019 0.12073 486 0 1.363 702562 0 2133 781 533 0.23832 0.12543 487 0 1.350 702075 0 2121 790 264 0.23755 0.34722 488 0 1.334 700724 0 2106 764 535 0.24716 0.13336 489 0 1.386 706410 0 2124 755 304 0.24229 0.27508 490 0 1.305 699338 0 2117 783 535 0.24613 0.12538 491 0 1.394 707716 0 2111 761 534 0.23821 0.12764 492 0 1.305 698236 0 2088 763 416 0.23882 0.19973 493 0 1.391 706251 0 2091 766 542 0.23510 0.12618 494 0 1.333 699062 0 2097 779 422 0.24663 0.20071 495 0 1.369 702924 1 2093 764 517 0.24551 0.12933 496 0 1.360 702041 0 2053 778 193 0.24169 0.39377 497 0 1.341 700691 0 2055 790 411 0.24330 0.19322 498 0 1.382 703920 0 2056 764 510 0.24461 0.12249 499 0 1.310 697053 0 2056 772 525 0.24020 0.12450 500 0 1.403 706678 0 2058 734 16 0.23481 0.78258 501 0 1.310 695785 0 2037 773 549 0.24265 0.11720 502 0 1.388 703810 0 2031 753 516 0.23520 0.12559 503 0 1.331 697439 0 2024 774 434 0.24753 0.19727 504 0 1.367 701294 0 2000 766 277 0.24805 0.33731 505 0 1.364 700397 0 2018 769 552 0.24328 0.12773 506 0 1.325 696799 0 2019 766 540 0.24632 0.13375 507 0 1.372 702886 0 1998 755 542 0.24107 0.12680 508 0 1.295 694131 0 2031 776 553 0.24920 0.12416 509 0 1.385 702722 0 2032 751 433 0.24319 0.19398 510 0 1.296 692916 0 2046 788 549 0.24952 0.12536 511 0 1.387 702496 0 2058 738 420 0.24144 0.19597 512 0 1.322 693806 0 2047 794 370 0.24709 0.28373 513 0 1.364 699344 0 2090 781 564 0.24989 0.12671 514 0 1.350 696517 0 2099 790 571 0.24451 0.13220 515 0 1.327 693546 0 2106 792 284 0.24137 0.34968 516 0 1.374 698577 0 2091 788 277 0.23636 0.34269 517 0 1.291 689663 0 2114 839 606 0.24547 0.12501 518 0 1.383 696298 0 2098 835 584 0.23616 0.12939 519 0 1.290 685630 0 2094 859 479 0.24281 0.19872 520 0 1.370 694383 0 2132 821 574 0.23398 0.12367 521 0 1.316 687565 0 2134 856 604 0.23611 0.12734 522 0 1.347 691684 0 2136 835 584 0.23628 0.13215 523 0 1.357 694759 0 2136 835 471 0.23800 0.19488 524 0 1.313 690408 0 2158 834 582 0.23732 0.13296 525 0 1.379 700782 0 2161 784 562 0.23661 0.12156 6612 OUT OF 7428 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.27 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.44 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.245 78.849 78.949 90.025 90.077 90.270 REC. CELL PARAMETERS 0.026849 0.012683 0.012666 89.974 89.923 89.730 COORDINATES OF UNIT CELL A-AXIS 4.613 -21.969 -29.721 COORDINATES OF UNIT CELL B-AXIS 1.782 -63.034 47.335 COORDINATES OF UNIT CELL C-AXIS -78.334 -7.203 -6.701 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.004 0.016 -0.011 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001289 0.001861 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.43 524.57 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 6611 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 521.0 909.3 795.6 521.0 246.4 132.7 246.4 521.0 795.6 Y-COORDINATE (pixel) 521.0 521.0 795.6 909.3 795.6 521.0 246.4 132.7 246.4 NUMBER 1600 574 516 613 793 726 672 553 503 SIGMAB (degree) 0.259 0.258 0.255 0.239 0.237 0.245 0.257 0.261 0.260 SIGMAR (degree) 0.224 0.248 0.233 0.223 0.206 0.191 0.191 0.210 0.246 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 6611 STRONG REFLECTIONS ***** 0 0 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 -1 -2 -3 0 0 0 0 0 0 -1 -1 -1 -1 -2 -3 -3 0 0 0 0 0 0 -1 -1 -2 -2 -3 -4 -4 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 -1 0 0 0 0 0 1 0 -2 0 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -4 0 0 0 0 0 0 1 1 2 3 5 6 5 2 0 0 0 0 0 0 0 1 3 6 6 4 -1 0 0 0 -1 0 0 0 1 4 7 6 2 -4 0 0 0 1 1 1 1 2 6 9 10 7 4 0 0 0 0 1 1 1 3 8 13 13 8 3 0 0 0 -1 1 1 1 3 11 18 16 8 1 0 0 0 1 2 2 1 3 6 9 9 7 3 -1 0 0 0 2 2 1 3 9 13 13 9 4 -2 0 0 0 2 2 1 5 14 21 19 11 3 -3 0 0 0 2 2 1 2 5 7 6 4 1 -2 0 0 0 2 2 1 3 7 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THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 526 0 1.289 689624 0 2137 854 611 0.24312 0.12803 527 0 1.384 698386 0 2134 792 345 0.24266 0.27411 528 0 1.302 688783 0 2115 845 605 0.24095 0.12635 529 0 1.370 694191 0 2140 842 598 0.23729 0.12182 530 0 1.338 688112 0 2138 857 614 0.24710 0.12632 531 0 1.335 687540 0 2121 859 611 0.24277 0.12382 532 0 1.365 691095 0 2120 846 235 0.24183 0.40557 533 0 1.300 684527 0 2071 872 599 0.24739 0.13095 534 0 1.382 692798 0 2070 829 431 0.24562 0.20012 535 0 1.285 684322 0 2069 888 490 0.24503 0.19759 536 0 1.381 693948 0 2086 843 596 0.24300 0.13133 537 0 1.314 690229 0 2067 848 416 0.24825 0.28521 538 0 1.359 695670 0 2077 807 483 0.24408 0.20202 539 0 1.343 694978 0 2037 796 570 0.24530 0.11462 540 0 1.318 692235 0 2048 834 598 0.24031 0.12123 541 0 1.366 697304 0 2014 838 390 0.24232 0.27369 542 0 1.285 688302 0 2025 846 388 0.24654 0.27471 543 0 1.378 697192 0 2025 823 448 0.24556 0.19515 544 0 1.285 687331 0 2051 843 605 0.24958 0.11922 545 0 1.366 693724 0 2041 822 474 0.24497 0.19819 546 0 1.306 686884 0 2034 845 393 0.24002 0.26938 547 0 1.330 688727 0 2069 819 560 0.24316 0.11095 548 0 1.339 689746 0 2083 822 452 0.23873 0.19397 549 0 1.288 685743 0 2087 863 495 0.23995 0.19879 550 0 1.360 692823 0 2115 829 15 0.24669 0.86328 551 0 1.256 678938 0 2114 882 638 0.24394 0.12783 552 0 1.347 685998 1 2126 865 619 0.24352 0.12046 553 0 1.264 674895 0 2133 877 416 0.24413 0.26730 554 0 1.333 682299 0 2124 872 608 0.24522 0.12541 555 0 1.294 677363 0 2128 879 624 0.24719 0.12497 556 0 1.311 678063 0 2146 892 271 0.24290 0.40254 557 0 1.335 682570 0 2144 852 599 0.23785 0.12731 558 0 1.270 675429 0 2169 870 14 0.24221 0.90938 559 0 1.345 683094 0 2159 829 594 0.24819 0.13005 560 0 1.252 671505 0 2142 859 620 0.24382 0.12478 561 0 1.347 681169 0 2139 855 606 0.24243 0.13163 562 0 1.275 674538 0 2112 876 619 0.24240 0.12486 563 0 1.329 680870 0 2082 866 484 0.24160 0.19798 564 0 1.310 680226 0 2073 851 483 0.24271 0.19537 565 0 1.292 678613 0 2059 888 621 0.24770 0.11639 566 0 1.337 686486 0 2049 825 478 0.24730 0.19878 567 0 1.258 677953 0 2059 835 411 0.25088 0.28218 568 0 1.346 686739 0 2062 817 7 0.24812 0.86718 569 0 1.254 676093 0 2037 886 515 0.24087 0.19751 570 0 1.344 684730 0 2020 816 566 0.24898 0.12777 571 0 1.282 676432 0 2022 866 629 0.24956 0.12424 572 0 1.317 681321 0 2000 866 625 0.24305 0.12432 573 0 1.316 682069 0 2027 877 650 0.24204 0.12926 574 0 1.284 678400 0 2035 854 628 0.24702 0.13398 575 0 1.338 686317 0 2059 827 487 0.25086 0.19995 576 0 1.253 679484 0 2064 852 635 0.25290 0.12804 577 0 1.342 689840 0 2092 818 618 0.23771 0.12427 578 0 1.253 679370 0 2099 856 629 0.24633 0.12637 579 0 1.322 685171 0 2108 816 574 0.24475 0.12343 580 0 1.268 678988 0 2131 876 629 0.24766 0.12299 581 0 1.294 678445 0 2127 878 626 0.24646 0.12444 582 0 1.279 675752 0 2134 887 635 0.24493 0.12645 583 0 1.264 672679 0 2147 880 640 0.25099 0.12264 584 0 1.304 675898 0 2151 874 624 0.25504 0.12908 585 0 1.242 670506 0 2175 879 650 0.25339 0.12403 586 0 1.318 678203 0 2173 832 615 0.24414 0.12948 587 0 1.226 667017 0 2164 866 333 0.25282 0.34908 588 0 1.311 675199 0 2123 848 627 0.24806 0.13142 589 0 1.236 666334 0 2099 902 546 0.25456 0.19966 590 0 1.293 672624 0 2068 842 617 0.24855 0.13299 591 0 1.260 666677 0 2076 880 648 0.25594 0.12453 592 0 1.266 666786 2 2066 876 649 0.25535 0.12632 593 0 1.290 669365 1 2081 851 505 0.25119 0.20155 594 0 1.231 662105 2 2051 900 9 0.25273 0.89503 595 0 1.300 669208 2 2054 887 638 0.25505 0.12265 596 0 1.208 657716 2 2021 917 656 0.25580 0.12579 597 0 1.291 666503 2 2030 893 633 0.25182 0.12898 598 0 1.209 656912 1 2062 891 649 0.25690 0.12938 599 0 1.280 666382 2 2052 845 626 0.24757 0.13344 600 0 1.225 659665 2 2055 868 652 0.25107 0.12697 6886 OUT OF 7808 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: BEAM ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.50 SPACE GROUP NUMBER 1 UNIT CELL PARAMETERS 37.279 78.839 78.887 89.951 90.067 90.405 REC. CELL PARAMETERS 0.026825 0.012684 0.012676 90.049 89.933 89.595 COORDINATES OF UNIT CELL A-AXIS 4.621 -22.004 -29.736 COORDINATES OF UNIT CELL B-AXIS 1.696 -62.897 47.506 COORDINATES OF UNIT CELL C-AXIS -78.268 -7.246 -6.686 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.034 0.009 -0.090 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.227 LAB COORDINATES OF ROTATION AXIS -0.000824 0.999995 -0.003007 DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.001516 0.001907 0.648559 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 670.61 524.61 DETECTOR ORIGIN (PIXELS) AT 523.32 523.14 CRYSTAL TO DETECTOR DISTANCE (mm) -43.00 LAB COORDINATES OF DETECTOR X-AXIS -0.956305 0.000000 0.292372 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 6883 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 5 2 0 0 0 0 0 0 0 0 0 0 10 5 3 0 0 0 0 0 0 0 0 0 0 9 4 2 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STANDARD DEVIATION (DEGREES) OF BEAM DIVERGENCE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.205 0.194 0.194 0.208 0.218 0.219 0.208 0.207 0.201 2 0.204 0.186 0.190 0.206 0.213 0.219 0.215 0.209 0.196 3 0.202 0.182 0.184 0.198 0.207 0.213 0.214 0.210 0.195 4 0.192 0.180 0.181 0.187 0.193 0.198 0.207 0.206 0.192 5 0.187 0.180 0.177 0.176 0.184 0.194 0.198 0.198 0.191 6 0.182 0.180 0.179 0.174 0.178 0.184 0.189 0.190 0.189 7 0.186 0.186 0.185 0.174 0.172 0.179 0.190 0.188 0.189 8 0.192 0.196 0.200 0.180 0.171 0.183 0.188 0.191 0.198 STANDARD DEVIATION (DEGREES) OF REFLECTING RANGE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.262 0.236 0.225 0.234 0.254 0.258 0.210 0.211 0.234 2 0.230 0.218 0.213 0.220 0.232 0.228 0.217 0.218 0.227 3 0.224 0.217 0.206 0.213 0.217 0.223 0.210 0.211 0.224 4 0.219 0.229 0.222 0.211 0.210 0.208 0.204 0.210 0.236 5 0.199 0.235 0.208 0.198 0.195 0.193 0.184 0.192 0.222 6 0.204 0.270 0.227 0.220 0.205 0.186 0.180 0.192 0.247 7 0.232 0.278 0.240 0.226 0.204 0.188 0.187 0.200 0.282 8 0.284 0.357 0.307 0.270 0.236 0.229 0.234 0.267 0.349 ***** SUGGESTED VALUES FOR INPUT PARAMETERS ***** BEAM_DIVERGENCE= 1.93208 BEAM_DIVERGENCE_E.S.D.= 0.19321 REFLECTING_RANGE= 1.58919 REFLECTING_RANGE_E.S.D.= 0.22703 NUMBER OF STRONG REFLECTIONS USED FOR LEARNING REFERENCE PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1122 558 503 557 465 259 439 580 521 2 1358 574 523 546 547 485 479 546 534 3 1689 579 519 645 940 925 911 653 545 4 1722 576 520 694 1067 1057 1023 704 541 5 1635 586 522 654 869 768 767 643 554 6 1622 577 503 601 846 824 832 655 541 7 1600 574 516 613 793 726 672 553 503 8 1652 582 508 583 791 808 788 599 494 margin 12400 4604 4114 4895 6317 5851 5911 4932 4234 NUMBER OF GRID POINTS IN REFERENCE PROFILES WITH SIGNAL > 2.% OF MAXIMUM BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 368 311 320 315 324 347 288 305 327 2 349 280 284 298 305 321 340 344 311 3 327 270 263 252 253 309 323 343 311 4 285 274 257 220 227 245 297 308 296 5 252 281 247 187 181 200 235 269 300 6 231 291 253 187 179 185 201 223 302 7 250 338 262 192 159 159 198 221 331 8 303 398 354 230 179 197 215 251 383 margin 384 383 381 335 339 361 350 367 395 MINIMUM INTEGRATION VOLUME IS 159 GRID POINTS CORRELATIONS BETWEEN REFERENCE PROFILES WITH CENTRAL PROFILE #1 BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1.00 0.89 0.90 0.88 0.85 0.93 0.89 0.91 0.89 2 1.00 0.95 0.93 0.89 0.91 0.90 0.93 0.92 0.91 3 1.00 0.93 0.91 0.89 0.88 0.91 0.91 0.91 0.90 4 1.00 0.86 0.83 0.84 0.85 0.87 0.88 0.89 0.89 5 1.00 0.95 0.90 0.91 0.90 0.90 0.90 0.90 0.92 6 1.00 0.92 0.87 0.86 0.87 0.89 0.86 0.88 0.92 7 1.00 0.87 0.88 0.89 0.90 0.90 0.84 0.81 0.86 8 1.00 0.68 0.80 0.89 0.93 0.92 0.81 0.71 0.70 margin 1.00 0.92 0.91 0.91 0.92 0.93 0.91 0.90 0.91 CORRELATIONS BETWEEN REFERENCE PROFILES WITH RUN-AVERAGED PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.98 2 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.99 3 0.99 0.99 1.00 0.99 0.98 0.99 0.99 0.99 0.99 4 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 5 0.99 0.99 0.99 1.00 0.99 0.99 0.99 0.99 0.99 6 0.99 0.99 0.99 0.99 0.98 0.99 0.99 0.99 0.99 7 0.99 0.98 0.99 0.99 0.98 0.98 0.98 0.97 0.96 8 0.93 0.90 0.95 0.84 0.85 0.93 0.95 0.91 0.85 margin 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CORRELATION BETWEEN OBSERVED AND EXPECTED PROFILES I/Sigma = mean of intensity/Sigma, where Sigma^2 = 4.0*[variance(I; from counting statistics) + 0.00010*I^2] CORR = mean correlation factor between observed and expected reflection profiles. E.S.D. = estimated standard deviation of CORR. = mean LP-corrected reflection intensity, assuming unpolarized incident beam. NUMBER = number of accepted reflections used to calculate I/Sigma, CORR, E.S.D., and . I/Sigma CORR E.S.D. NUMBER -3...-2 -0.155 0.060 -9084. 861 -2...-1 -0.116 0.035 -3825. 1523 -1... 0 -0.100 0.036 -1225. 4097 0... 1 0.106 0.039 1640. 6693 1... 2 0.141 0.048 4557. 6668 2... 3 0.190 0.060 7633. 5561 3... 6 0.289 0.095 13471. 11274 6... 9 0.431 0.123 23678. 6974 9...12 0.539 0.136 34716. 5007 12...15 0.604 0.149 46149. 4008 15...18 0.654 0.157 58854. 3541 18...21 0.691 0.157 71597. 3067 21...24 0.722 0.160 86967. 2853 24...27 0.749 0.159 104582. 2632 27...30 0.762 0.165 124761. 2515 30...33 0.779 0.160 146730. 2703 33...36 0.791 0.152 175203. 2831 36...39 0.802 0.153 213049. 2888 39...42 0.810 0.147 265286. 3414 42...45 0.813 0.142 355225. 4362 45...48 0.818 0.128 543389. 6784 48...51 0.803 0.109 1571565. 9342 99598 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" Time spent in the multi-tasking/processing part of INTEGRATE job # cpu-time wall-clock time (sec) 1 132.3 40.7 2 144.1 44.7 3 137.5 42.3 4 136.3 41.7 Time spent in the final, sequential part of INTEGRATE cpu-time wall-clock time (sec) 0.8 0.8 total cpu time used 551.0 sec total elapsed wall-clock time 45.5 sec