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titl imported
inline shelx
TITL 04178m in Pna2(1)
CELL 0.71073 22.9263 16.7479 12.3409 90.000 90.000 90.000
ZERR 4.00 0.0021 0.0015 0.0010 0.000 0.000 0.000
LATT -1
SYMM -X, -Y, 0.5+Z
SYMM 0.5+X, 0.5-Y, Z
SYMM 0.5-X, 0.5+Y, 0.5+Z
SFAC C H N AL CL MO
UNIT 172 240 20 4 16 4
TEMP -173
BOND
FMAP
L.S. 4
PLAN 10
ACTA
WGHT 0.042900 1.357400
FVAR 0.32042
MO1 6 -0.789563 0.089626 0.194297 11.00000 0.01577 0.01386 =
0.01657 0.00117 -0.00005 0.00084
CL1 5 -0.642356 0.213833 0.577917 11.00000 0.04844 0.03103 =
0.03071 0.01162 0.01236 0.00977
AL1 4 -0.663276 0.166031 0.733816 11.00000 0.02623 0.02324 =
0.02376 0.00322 0.00464 0.00515
N1 3 -0.780830 0.203783 0.179273 11.00000 0.02088 0.01606 =
0.02420 0.00127 0.00204 0.00131
CL2 5 -0.604151 0.213450 0.852015 11.00000 0.04436 0.03759 =
0.03610 -0.00731 -0.00083 -0.00537
N2 3 -0.839486 0.038477 0.088092 11.00000 0.01774 0.01992 =
0.02048 -0.00128 -0.00121 0.00081
CL3 5 -0.653935 0.039038 0.734482 11.00000 0.02890 0.02342 =
0.03074 0.00456 0.00169 0.00074
N3 3 -0.808452 0.060202 0.342066 11.00000 0.02712 0.01807 =
0.01817 0.00471 0.00232 -0.00052
CL4 5 -0.750799 0.198358 0.772655 11.00000 0.03255 0.04870 =
0.04013 0.00855 0.01016 0.01710
N4 3 -0.720228 0.051439 0.173551 11.00000 0.01696 0.01838 =
0.02456 0.00071 -0.00317 0.00179
N5 3 -0.667312 0.018801 0.167237 11.00000 0.01778 0.02291 =
0.02576 -0.00328 -0.00313 0.00364
C11 1 -0.832384 0.241472 0.133001 11.00000 0.02460 0.01516 =
0.02323 0.00293 -0.00179 0.00097
C12 1 -0.874124 0.273604 0.202447 11.00000 0.02844 0.01905 =
0.02934 0.00322 0.00381 0.00113
AFIX 43
H12A 2 -0.869494 0.268871 0.278675 11.00000 -1.20000
AFIX 0
C13 1 -0.922921 0.312893 0.159837 11.00000 0.03323 0.02314 =
0.03714 0.00144 0.00313 0.00428
C14 1 -0.928938 0.318269 0.048125 11.00000 0.03273 0.02413 =
0.03837 0.00840 -0.00211 0.00788
AFIX 43
H14A 2 -0.962078 0.344711 0.019008 11.00000 -1.20000
AFIX 0
C15 1 -0.887717 0.285957 -0.022683 11.00000 0.03045 0.02597 =
0.02909 0.00824 -0.00244 0.00131
C16 1 -0.839234 0.247206 0.020682 11.00000 0.02584 0.01809 =
0.02466 0.00283 0.00030 -0.00128
AFIX 43
H16A 2 -0.810786 0.224645 -0.026173 11.00000 -1.20000
AFIX 0
C17 1 -0.726869 0.255897 0.186384 11.00000 0.02474 0.01707 =
0.02087 0.00231 -0.00148 -0.00371
C18 1 -0.685023 0.221681 0.270607 11.00000 0.03161 0.02645 =
0.02808 0.00542 -0.00811 -0.00616
AFIX 33
H18A 2 -0.673329 0.167691 0.249026 11.00000 -1.50000
H18B 2 -0.704473 0.219591 0.341263 11.00000 -1.50000
H18C 2 -0.650394 0.255788 0.275614 11.00000 -1.50000
AFIX 0
C19 1 -0.697012 0.257804 0.075832 11.00000 0.02607 0.02960 =
0.02242 0.00040 0.00242 -0.00871
AFIX 33
H19A 2 -0.723868 0.279987 0.021882 11.00000 -1.50000
H19B 2 -0.686016 0.203438 0.054732 11.00000 -1.50000
H19C 2 -0.661987 0.291212 0.079919 11.00000 -1.50000
AFIX 0
C21 1 -0.900190 0.031177 0.123823 11.00000 0.01917 0.02253 =
0.02243 -0.00315 -0.00088 -0.00167
C22 1 -0.938970 0.092939 0.101951 11.00000 0.02154 0.02700 =
0.02619 -0.00250 -0.00110 0.00197
AFIX 43
H22A 2 -0.925588 0.140439 0.068005 11.00000 -1.20000
AFIX 0
C23 1 -0.998064 0.084801 0.130276 11.00000 0.02295 0.03069 =
0.03053 -0.00362 -0.00135 0.00167
C24 1 -1.016666 0.014468 0.179182 11.00000 0.01842 0.03982 =
0.03222 -0.00299 0.00611 -0.00204
AFIX 43
H24A 2 -1.056747 0.008439 0.196918 11.00000 -1.20000
AFIX 0
C25 1 -0.978130 -0.047323 0.202836 11.00000 0.02685 0.02966 =
0.03061 -0.00032 0.00397 -0.00475
C26 1 -0.919527 -0.038370 0.175528 11.00000 0.02387 0.02353 =
0.02509 -0.00035 0.00134 0.00017
AFIX 43
H26A 2 -0.892551 -0.079664 0.192076 11.00000 -1.20000
AFIX 0
C27 1 -0.826806 -0.001905 -0.019104 11.00000 0.01969 0.01916 =
0.02211 -0.00230 -0.00006 -0.00093
C28 1 -0.763768 0.015469 -0.053081 11.00000 0.02262 0.02756 =
0.02434 -0.00379 0.00488 -0.00234
AFIX 33
H28A 2 -0.758165 0.073285 -0.059517 11.00000 -1.50000
H28B 2 -0.755853 -0.009941 -0.123087 11.00000 -1.50000
H28C 2 -0.736979 -0.005829 0.001636 11.00000 -1.50000
AFIX 0
C29 1 -0.834161 -0.092635 -0.008748 11.00000 0.03321 0.02192 =
0.03679 -0.00849 0.00943 -0.00251
AFIX 33
H29A 2 -0.807655 -0.112890 0.047161 11.00000 -1.50000
H29B 2 -0.825017 -0.118025 -0.078248 11.00000 -1.50000
H29C 2 -0.874509 -0.104947 0.011460 11.00000 -1.50000
AFIX 0
C31 1 -0.845153 0.119722 0.394808 11.00000 0.02995 0.02049 =
0.01918 0.00401 0.00413 0.00097
C32 1 -0.820055 0.183341 0.451897 11.00000 0.02705 0.02365 =
0.02243 0.00426 0.00133 -0.00043
AFIX 43
H32A 2 -0.778823 0.187253 0.457412 11.00000 -1.20000
AFIX 0
C33 1 -0.855358 0.241126 0.500817 11.00000 0.03309 0.02543 =
0.02194 0.00072 0.00350 -0.00100
C34 1 -0.916000 0.232766 0.493246 11.00000 0.03456 0.03286 =
0.02921 -0.00271 0.00961 0.00280
AFIX 43
H34A 2 -0.940327 0.271457 0.526808 11.00000 -1.20000
AFIX 0
C35 1 -0.941488 0.169828 0.438337 11.00000 0.02707 0.03867 =
0.02913 0.00083 0.00740 -0.00082
C36 1 -0.905205 0.113255 0.387415 11.00000 0.03002 0.02484 =
0.02268 -0.00039 0.00475 -0.00416
AFIX 43
H36A 2 -0.922048 0.070436 0.347790 11.00000 -1.20000
AFIX 0
C37 1 -0.781509 -0.002619 0.413907 11.00000 0.04752 0.02123 =
0.02358 0.00840 -0.00038 0.00674
C38 1 -0.822190 -0.019799 0.508505 11.00000 0.11681 0.05008 =
0.04982 0.03228 0.04143 0.04027
AFIX 33
H38A 2 -0.804539 -0.060185 0.555696 11.00000 -1.50000
H38B 2 -0.859557 -0.039649 0.480910 11.00000 -1.50000
H38C 2 -0.828672 0.029373 0.549833 11.00000 -1.50000
AFIX 0
C39 1 -0.772899 -0.078618 0.347678 11.00000 0.04708 0.02055 =
0.03502 0.00712 0.00346 0.00686
AFIX 33
H39A 2 -0.746519 -0.067676 0.286984 11.00000 -1.50000
H39B 2 -0.810641 -0.096757 0.319675 11.00000 -1.50000
H39C 2 -0.756007 -0.120245 0.393829 11.00000 -1.50000
AFIX 0
C51 1 -0.635470 0.036201 0.084322 11.00000 0.01724 0.01805 =
0.02783 0.00234 -0.00390 0.00091
H51A 2 -0.648438 0.067932 0.028921 11.00000 0.01842
C52 1 -0.577576 0.002529 0.069806 11.00000 0.01591 0.01803 =
0.02940 -0.00220 -0.00525 -0.00140
C53 1 -0.551857 -0.046555 0.148980 11.00000 0.02141 0.02570 =
0.02776 0.00357 -0.00377 -0.00030
AFIX 43
H53A 2 -0.572299 -0.058416 0.213977 11.00000 -1.20000
AFIX 0
C54 1 -0.496720 -0.077469 0.131848 11.00000 0.02305 0.02988 =
0.04268 0.00488 -0.00730 0.00600
AFIX 43
H54A 2 -0.479187 -0.110430 0.185366 11.00000 -1.20000
AFIX 0
C55 1 -0.466890 -0.060527 0.036751 11.00000 0.01942 0.03343 =
0.04128 -0.00501 -0.00139 0.00618
AFIX 43
H55A 2 -0.428908 -0.081691 0.025698 11.00000 -1.20000
AFIX 0
C56 1 -0.492065 -0.013107 -0.041900 11.00000 0.02060 0.03851 =
0.03295 -0.00315 0.00354 0.00059
AFIX 43
H56A 2 -0.471605 -0.002241 -0.107197 11.00000 -1.20000
AFIX 0
C57 1 -0.547588 0.018868 -0.025455 11.00000 0.02063 0.02822 =
0.02848 0.00342 -0.00453 0.00334
AFIX 43
H57A 2 -0.564848 0.051765 -0.079349 11.00000 -1.20000
AFIX 0
C110 1 -0.745371 0.339971 0.222132 11.00000 0.03378 0.02059 =
0.03617 -0.00434 -0.00293 -0.00332
AFIX 33
H11A 2 -0.771913 0.362763 0.168115 11.00000 -1.50000
H11B 2 -0.710767 0.373971 0.228786 11.00000 -1.50000
H11C 2 -0.765242 0.336842 0.292312 11.00000 -1.50000
AFIX 0
C131 1 -0.966755 0.350944 0.235249 11.00000 0.03661 0.04029 =
0.04612 -0.00230 0.00770 0.01732
AFIX 33
H13A 2 -0.955104 0.341325 0.310530 11.00000 -1.50000
H13B 2 -1.005352 0.327630 0.222456 11.00000 -1.50000
H13C 2 -0.968245 0.408563 0.221683 11.00000 -1.50000
AFIX 0
C151 1 -0.894955 0.294472 -0.143811 11.00000 0.03469 0.04201 =
0.03213 0.01031 -0.00815 0.00524
AFIX 33
H15A 2 -0.862179 0.268534 -0.180682 11.00000 -1.50000
H15B 2 -0.895833 0.351234 -0.163034 11.00000 -1.50000
H15C 2 -0.931550 0.269171 -0.166292 11.00000 -1.50000
AFIX 0
C210 1 -0.868192 0.031048 -0.105366 11.00000 0.03023 0.04692 =
0.02592 -0.00225 -0.00406 0.00527
AFIX 33
H21A 2 -0.863096 0.088994 -0.111058 11.00000 -1.50000
H21B 2 -0.908567 0.019095 -0.084943 11.00000 -1.50000
H21C 2 -0.859439 0.006174 -0.175381 11.00000 -1.50000
AFIX 0
C231 1 -1.040465 0.151885 0.105414 11.00000 0.02252 0.04138 =
0.05202 0.00195 0.00230 0.01066
AFIX 33
H23A 2 -1.079652 0.136650 0.129473 11.00000 -1.50000
H23B 2 -1.040924 0.161938 0.027189 11.00000 -1.50000
H23C 2 -1.028210 0.200404 0.143521 11.00000 -1.50000
AFIX 0
C251 1 -0.999473 -0.122907 0.255196 11.00000 0.03183 0.03792 =
0.04820 0.00806 0.01056 -0.00448
AFIX 33
H25A 2 -0.966626 -0.159576 0.265493 11.00000 -1.50000
H25B 2 -1.028784 -0.148091 0.208582 11.00000 -1.50000
H25C 2 -1.016924 -0.110333 0.325650 11.00000 -1.50000
AFIX 0
C310 1 -0.721657 0.025196 0.454163 11.00000 0.07717 0.03740 =
0.06094 -0.00012 -0.04093 0.01034
AFIX 33
H31A 2 -0.696198 0.035568 0.391946 11.00000 -1.50000
H31B 2 -0.704295 -0.016445 0.499684 11.00000 -1.50000
H31C 2 -0.726190 0.074258 0.496611 11.00000 -1.50000
AFIX 0
C331 1 -0.828593 0.312084 0.557330 11.00000 0.04157 0.02209 =
0.03264 -0.00566 0.00351 -0.00105
AFIX 33
H33A 2 -0.859610 0.346475 0.585746 11.00000 -1.50000
H33B 2 -0.804767 0.342317 0.505721 11.00000 -1.50000
H33C 2 -0.804014 0.293561 0.617239 11.00000 -1.50000
AFIX 0
C351 1 -1.006804 0.161413 0.431720 11.00000 0.02975 0.05447 =
0.04255 -0.00823 0.00843 0.00084
AFIX 33
H35A 2 -1.025322 0.205697 0.470589 11.00000 -1.50000
H35B 2 -1.018616 0.110685 0.464661 11.00000 -1.50000
H35C 2 -1.018969 0.162383 0.355604 11.00000 -1.50000
HKLF 4
box 0.000 Black
background White
finish 0.70 0.30 0.08 0.01
ellipsoids 0.50
axislines 0.02 Black
cutout Grey20
molcomp 2.02
view 73.9 -35.7 100.7
origin 0.23 0.09 0.19
bond AL CL 0.050 2.033 2.233 Red
bond MO N 0.050 1.632 1.832 Copper
bond MO N 0.050 1.632 1.832 Copper
bond MO N 0.050 1.838 2.038 Copper
bond N N 0.050 1.233 1.433 Copper
bond N C 0.050 1.357 1.557 Copper
bond N C 0.050 1.190 1.390 Copper
bond N C 0.050 1.190 1.390 Copper
bond C C 0.050 1.300 1.600 Copper
pack 0.20 0.25 0.05 0.30 0.15 0.30
ellipcolor MO 1 Magenta
ellipcolor CL 1 Green
ellipcolor AL 1 White
ellipcolor N 1 Blue
ellipcolor CL 2 Green
ellipcolor N 2 Blue
ellipcolor CL 3 Green
ellipcolor N 3 Blue
ellipcolor CL 4 Green
ellipcolor N 4 Blue
ellipcolor N 5 Blue
ellipcolor C 11 Flesh
ellipcolor C 12 Flesh
ellipcolor C 13 Flesh
ellipcolor C 14 Flesh
ellipcolor C 15 Flesh
ellipcolor C 16 Flesh
ellipcolor C 17 Flesh
ellipcolor C 18 Flesh
ellipcolor C 19 Flesh
ellipcolor C 21 Flesh
ellipcolor C 22 Flesh
ellipcolor C 23 Flesh
ellipcolor C 24 Flesh
ellipcolor C 25 Flesh
ellipcolor C 26 Flesh
ellipcolor C 27 Flesh
ellipcolor C 28 Flesh
ellipcolor C 29 Flesh
ellipcolor C 31 Flesh
ellipcolor C 32 Flesh
ellipcolor C 33 Flesh
ellipcolor C 34 Flesh
ellipcolor C 35 Flesh
ellipcolor C 36 Flesh
ellipcolor C 37 Flesh
ellipcolor C 38 Flesh
ellipcolor C 39 Flesh
ellipcolor C 51 Flesh
ellipcolor C 52 Flesh
ellipcolor C 53 Flesh
ellipcolor C 54 Flesh
ellipcolor C 55 Flesh
ellipcolor C 56 Flesh
ellipcolor C 57 Flesh
ellipcolor C 110 Flesh
ellipcolor C 131 Flesh
ellipcolor C 151 Flesh
ellipcolor C 210 Flesh
ellipcolor C 231 Flesh
ellipcolor C 251 Flesh
ellipcolor C 310 Flesh
ellipcolor C 331 Flesh
ellipcolor C 351 Flesh
end
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