712
XYZ file for : shelx in C2/c
 Cl        8.31876        2.76503      -23.10972
  C        7.70165       -0.88172      -21.65814
  C        7.73631       -2.26908      -21.58329
  C       10.62701        2.43250      -21.19302
  C        6.61923        4.34914      -21.22859
  C       10.15138        1.16836      -20.86046
  C        7.78649        5.00371      -20.82182
 Ti        8.27863        2.69447      -20.73469
  O        7.12130        1.18719      -20.60948
  C        7.16937       -0.14186      -20.60206
  C        7.25346       -2.94280      -20.48886
  C       10.47129        3.26042      -20.08923
  C        6.13112        3.63005      -20.15637
  C        9.72513        1.20538      -19.53689
 Cl       -0.70067        6.77649      -19.70290
  C        8.00046        4.70523      -19.47973
  C        6.63323       -0.84570      -19.52159
  C        6.68832       -2.23245      -19.45621
  C        9.91287        2.50495      -19.04424
  C        7.00711        3.81055      -19.08065
 Cl       -7.36470       -1.17939      -18.54408
  C       -1.56751        4.12984      -18.61649
  N        6.02236       -0.12493      -18.49277
  O        9.97842       -4.71704      -18.10737
  C       -0.21653        3.85101      -18.38505
  C        1.45116        7.23871      -17.63691
  C        5.50603        0.43007      -17.61736
 Ti       -0.60025        5.99184      -17.46201
  C        9.59209       -4.23283      -17.15083
  O        4.23401        3.93505      -17.35882
  C       -2.21014        4.19585      -17.39679
  C       -2.50988        9.18663      -17.11356
  C       -7.98181       -4.82614      -17.09250
  C       -7.94715       -6.21350      -17.01765
  C        0.56943        8.03795      -16.91675
  O        8.67958       -0.73546      -16.86628
  O       -2.21791        6.82338      -16.89746
  C        1.68611        6.08174      -16.90597
  C       -0.03500        3.71732      -17.01202
  C       -2.98105       10.36928      -16.55595
  C       -9.06423        0.40472      -16.66294
  C        4.44340        2.92730      -16.86693
  C       -5.05645       -1.51192      -16.62737
  C        8.76933       -1.77416      -16.39767
  C       -2.65990        7.98426      -16.42232
  O        1.87642        0.50704      -16.68197
  O        7.99837        5.34326      -16.21760
  O        6.15332       -4.33927      -16.30516
  C       -7.89697        1.05929      -16.25617
  C        2.95380        0.78612      -16.46076
  C       -1.25712        3.98501      -16.39459
  C       -5.53208       -2.77606      -16.29482
  C       -8.43000       -6.88722      -15.92321
  C       -8.51410       -4.08628      -16.03642
 Ti       -7.40483       -1.24995      -16.16905
  O       -8.56217       -2.75723      -16.04384
  C        7.19578       -3.99894      -16.02613
 Cr        4.73878        1.28081      -15.98382
  C       -9.55234       -0.31437      -15.59072
  C        0.27861        7.38684      -15.72245
 Cr        8.96134       -3.46442      -15.55784
  C        0.96302        6.16288      -15.70383
  C       -3.60064       10.39033      -15.33101
  C        6.50435        1.81532      -15.51553
  C        7.61204        5.82746      -15.26105
  C       -5.21217       -0.68400      -15.52359
  C       10.74632       -2.96974      -15.08090
  O        6.69953        9.32484      -14.97651
  C       -3.34094        8.01663      -15.20355
  O        7.54681        2.15566      -15.23650
  O       11.82370       -2.69066      -14.85969
  C       -9.05023       -4.79012      -14.95594
  C       -8.99515       -6.17687      -14.89056
  C        4.93079       -0.40945      -15.14398
  C       -7.68300        0.76081      -14.91409
  C       -5.95833       -2.73904      -14.97125
  C        9.25672       -5.11091      -14.67473
  O       -3.66601        2.25902      -15.02036
  C       -3.79358        9.20954      -14.65359
  C        6.78928        8.28613      -14.50790
  C       -8.67635       -0.13387      -14.51501
  O        5.02055       -1.44816      -14.67538
  N       -3.57275        6.81145      -14.53651
  O        9.46611       -6.11866      -14.18284
  C       -5.77060       -1.43947      -14.47860
  O        4.17327        5.72103      -14.41538
  O        0.76106       -2.31753      -14.51018
  C        4.10804        2.04922      -14.39083
  C        5.21573        6.06136      -14.13635
  N       -9.66110       -4.06935      -13.92712
  C       -3.80721        3.03254      -14.19387
  C        8.19409       -2.61369      -13.92430
  O        0.42149        2.02538      -14.18755
  C       -3.78814        5.83749      -13.94831
 Cr        6.98129        6.59588      -13.66806
  C        8.76627        7.09056      -13.19112
  C        0.49591       -1.55303      -13.70284
  O       -7.06332        4.11367      -13.35119
  O        9.84365        7.36964      -12.96991
  C      -10.17743       -3.51435      -13.05171
  O        3.72171        2.53343      -13.43429
  C        0.30635        1.13173      -13.48983
  C       -5.94615        4.19054      -13.16796
  O      -11.44945       -0.00937      -12.79318
  N        7.67776       -2.05868      -13.04889
  C        7.27667        4.94939      -12.78495
  O      -13.80704       -3.43738      -12.11633
  O       -2.86516       -0.33265      -12.89924
  O       -1.55857       12.08568      -12.29777
 Cr       -4.07579        4.25142      -12.77251
  O       -1.21899        7.74277      -12.62040
  C      -11.24006       -1.01712      -12.30128
  C        6.69301       -5.99416      -12.46101
  C       -1.75395       -0.34161      -12.68583
  C        3.78726       -4.68856      -12.49741
  C      -12.72966       -3.15830      -11.89511
  O        7.48606        3.94163      -12.29306
  C       -2.20944        4.27387      -12.40041
  C        6.21404        7.44661      -12.03452
  C        5.69967       -6.88884      -12.06192
 Cr        0.11240       -0.31916      -12.31373
  C        7.01181        0.04883      -12.08545
  O       -1.09823        4.26491      -12.18699
  C        7.06690       -1.33792      -12.02007
  C       -1.67370       11.19203      -11.60005
  C       -1.48414        8.50727      -11.81307
  C        3.97499       -3.38899      -12.00476
 Cr      -10.94468       -2.66361      -11.41817
  C        1.98276       -0.25828      -11.91827
  O       -7.68510        1.39884      -11.65195
  O        3.09994       -0.18141      -11.73504
  C        7.56900       -5.81366      -11.38529
  C       -4.26973        2.80053      -11.59640
  C        3.22883       -5.44403      -11.45243
  C       -4.45930        5.48529      -11.38339
  N        5.69771        8.00162      -11.15911
  O       -4.84521        9.72765      -11.00946
  C       -9.17911       -2.12910      -10.94988
  C       -3.73400        9.71869      -10.79605
  C        6.44667        0.75918      -11.05280
  O        6.57883       -3.37081      -10.93217
  C      -10.75267       -4.35387      -10.57834
  C       -0.17524       -1.90523      -11.13793
  C        6.53076       -2.04175      -10.93959
  C        5.91363       -7.18733      -10.71984
 Ti        5.42150       -4.87808      -10.80696
  O       -4.38487        1.90688      -10.89869
  C       -8.07142        1.88304      -10.69541
  O       -8.13666       -1.78876      -10.67085
  C       -0.15618        0.89972      -10.89237
  O       -8.98394        5.38042      -10.41086
 Cr       -1.86765        9.74114      -10.42395
  O       -4.72445        6.24979      -10.57606
  C        3.54874       -3.35198      -10.68120
  C        5.03176       10.10913      -10.19568
  C        1.80721        5.37174      -10.60764
  C        4.71296        4.06613      -10.57123
  O      -10.66292       -5.39258      -10.10973
  C        7.08090       -6.53275      -10.31307
  N       -0.39064       -2.87919      -10.54973
  C        5.08685        8.72238      -10.13029
  C       -0.16981       -5.27728      -10.43264
  C        3.07312       -4.61611      -10.34864
  C        0.00271        9.80202      -10.02850
  O      -11.51019        1.77661       -9.84974
  C      -11.57543       -1.89520       -9.82518
  C       -8.89418        4.34171       -9.94225
  C        1.99494        6.67131      -10.11499
  C        3.71962        3.17146      -10.17215
  O        1.11989        9.87889       -9.84527
 Cl        9.31043        5.82905       -9.62171
  C        5.96382        0.08547       -9.95836
  O       -0.29738        1.67325      -10.06588
  C      -10.46774        2.11694       -9.57071
  C        5.99847       -1.30189       -9.88352
  C       -0.62245       -4.08437       -9.88268
  C       -0.36275       -6.45806       -9.75523
  C        4.46662       10.81948       -9.16302
  C        5.58895        4.24663       -9.49551
  C        1.24878        4.61626       -9.56265
  C       -2.15529        8.15506       -9.24815
  C       -2.13623       10.96002       -9.00259
  C       -4.92640       -2.23062       -9.38241
  O      -11.96175       -1.41099       -8.86864
  C       -4.24200       -3.45457       -9.36379
 Cr       -8.70217        2.65146       -9.10242
  C        4.55071        8.01854       -9.04982
  O        4.59878        6.68949       -9.04240
 Ti        3.44145        5.18222       -8.91719
  C        1.56869        6.70832       -8.79142
  C        3.93358        2.87297       -8.83007
  N       -2.37069        7.18111       -8.65995
  C       -6.91719        3.14614       -8.62548
  O       -2.27743       11.73355       -8.17610
  C       -1.30349       -4.05199       -8.66391
  C       -2.70626       -0.05274       -8.69165
  C       -0.98234       -6.43701       -8.53029
 Cl        5.38137       -4.94865       -8.43194
  C       -2.14986        4.78302       -8.54287
  O       -5.83981        3.42522       -8.40426
  C        1.09307        5.44419       -8.45886
  C        5.10085        3.52754       -8.42329
  C        3.98377       10.14577       -8.06859
  C       -8.40679        1.00497       -8.21931
  C        8.69332        2.18229       -8.17013
  C       11.61868        5.49652       -7.70501
  C        8.72798        0.79493       -8.09529
  C        4.01842        8.75841       -7.99374
  C       -5.64949       -2.14948       -8.18027
  C       -4.53281       -4.10569       -8.16949
  O       -1.74548       -2.89112       -8.18878
  C        7.61090        7.41316       -7.74058
  C       -2.60250        5.97593       -7.99291
  C       -3.92839        0.21495       -8.07422
 Cl        2.27105       -0.21979       -8.10467
  C       -1.45351       -5.25437       -7.97268
  O       -8.19740       -0.00279       -7.72742
  C       11.14305        4.23238       -7.37245
  C       -6.90646        7.82968       -7.49263
  C        8.77816        8.06773       -7.33381
  C       -2.34280        3.60223       -7.86545
  C       -9.46942        3.50219       -7.46888
  C       -6.22205        6.60572       -7.47401
 Ti        9.27030        5.75848       -7.24669
  C       -1.75325       -0.26359       -7.68945
 Ti       -3.36313       -2.05958       -7.62423
  C       -5.41455       -3.30645       -7.44933
  O        8.11297        4.25121       -7.12148
  C        8.16104        2.92216       -7.11406
  C       11.46296        6.32444       -6.60122
  C       -4.68631       10.00756       -6.80187
  C        8.24513        0.12122       -7.00085
  N       -9.98575        4.05720       -6.59347
  C        7.12279        6.69407       -6.66836
  C        1.40421       -2.86644       -7.01826
  C       -3.28354        6.00831       -6.77414
  C      -13.87625        1.42732       -6.04199
  C        2.75519       -3.14527       -6.78682
  C       -7.62954        7.91082       -6.29049
  C       -5.90844       10.27524       -6.18444
  C       -3.74686        0.08125       -6.70119
  C       -2.96239        3.62328       -6.64051
 Cl        3.40132        5.11165       -6.54216
  C       10.71680        4.26939       -6.04889
  C       -6.51286        5.95461       -6.27971
  C        8.99213        7.76924       -5.99173
  O       -3.72553        7.16918       -6.29900
  C      -10.97050        0.12171       -6.00558
  C       -2.39588       -0.19757       -6.46974
  C      -13.68852        2.72689       -5.54934
  C        7.62490        2.21832       -6.03358
  C      -10.65170        6.16471       -5.63003
  C       -3.73330        9.79671       -5.79967
  C      -11.96385       -0.77296       -5.60650
  C       -3.43356        4.80593       -6.08290
  C        7.67998        0.83157       -5.96820
  C       10.90453        5.56896       -5.55624
  C      -10.59661        4.77796       -5.56465
 Ti       -5.34318        8.00072       -5.73445
  C        4.42288        0.24244       -6.03868
  C        7.99878        6.87457       -5.59265
  C       -7.39460        6.75385       -5.55956
  C      -14.43468        0.67184       -4.99701
 Ti        2.37147       -1.00444       -5.86378
  C        0.76158       -2.80043       -5.79856
  C        0.46184        2.19035       -5.51533
  C        2.93672       -3.27896       -5.41379
 Cl       -3.26272       -2.84422       -5.38334
  C       -5.72691       10.14155       -4.81141
  C        4.65783       -0.91454       -5.30774
  C      -10.09451        0.30221       -4.92987
  C      -11.21685        6.87506       -4.59738
  C        3.54114        1.04167       -5.31852
  O        0.75381       -0.17290       -5.29923
  N        7.01403        2.93909       -5.00476
 Cl       -6.37303        1.88463       -5.05607
  O       10.97008       -1.65302       -4.61937
  C      -14.11477        2.76390       -4.22578
  C      -11.13275        4.07412       -4.48417
  C       -4.37593        9.86273       -4.57997
  O      -11.08468        2.74507       -4.47675
 Ti      -12.24202        1.23780       -4.35154
  C       -0.00933        3.37300       -4.95772
  C      -11.74988       -1.07145       -4.26442
  C      -14.59039        1.49976       -3.89322
  C        1.71460       -3.01127       -4.79636
  C        0.31182        0.98798       -4.82409
  C        6.49770        3.49409       -4.12935
  C      -10.58262       -0.41688       -3.85765
  C      -11.69970        6.20135       -3.50294
  O        5.22568        6.99907       -3.87081
  C       10.58376       -1.16882       -3.66282
  C        3.93474       -0.83340       -4.10560
  C        3.25033        0.39056       -4.12422
  C      -11.66504        4.81399       -3.42809
 Cl       -5.24277        7.21607       -3.49356
  C       -6.99014       -1.76213       -3.60449
  O        9.67125        2.32856       -3.37828
  C       -6.95548       -3.14949       -3.52964
  C       -0.62892        3.39405       -3.73278
  C        5.43507        5.99131       -3.37892
  C       -0.36922        1.02035       -3.60532
  C       -8.07257        3.46874       -3.17494
  O       -0.69429       -4.73726       -3.42213
  C        9.76100        1.28986       -2.90967
  O        2.86809        3.57106       -3.19397
  C       -4.06479        1.55210       -3.13937
  C        3.94547        3.85014       -2.97275
  C       -0.82186        2.21326       -3.05536
  C       -6.90530        4.12331       -2.76816
  O        7.14499       -1.27525       -2.81715
  N       -0.60103       -0.18483       -2.93828
  C       -4.54041        0.28796       -2.80681
 Ti       -6.41316        1.81406       -2.68104
  C        8.18745       -0.93492       -2.53812
  O       -7.57050        0.30679       -2.55583
  C       -7.52243       -1.02226       -2.54841
  C       -7.43834       -3.82320       -2.43521
 Cr        5.73045        4.34482       -2.49581
 Cl      -12.28215        1.16723       -1.97652
  C       -0.83549       -3.96374       -2.59564
 Cr        9.95301       -0.40040       -2.06983
  C       -8.56067        2.74965       -2.10272
  C        7.49602        4.87934       -2.02752
  C       -0.81642       -1.15878       -2.35008
  C       11.73799        0.09428       -1.59289
  O        8.53848        5.21968       -1.74849
  C       -4.22050        2.38002       -2.03558
  O       12.81537        0.37336       -1.37168
  O       -4.09161       -2.88261       -1.75296
  C        5.92246        2.65457       -1.65598
  C       -8.05857       -1.72610       -1.46794
  C       -8.00348       -3.11285       -1.40255
  C       -6.69133        3.82482       -1.42608
  C       10.24839       -2.04689       -1.18672
  C       -2.97443       -2.80574       -1.56973
  C       -4.96666        0.32497       -1.48324
  O        6.01222        1.61586       -1.18737
  C       -7.68468        2.93015       -1.02700
  O       10.45778       -3.05465       -0.69483
 Cr       -1.10407       -2.74486       -1.17428
  C        5.09971        5.11324       -0.90282
  C       -4.77893        1.62454       -0.99059
  O        1.75273        0.74649       -1.02217
  C        0.76228       -2.72241       -0.80218
  C        9.18576        0.45033       -0.43629
  O        1.41315        5.08940       -0.69954
  N       -8.66943       -1.00534       -0.43912
  O        1.87349       -2.73137       -0.58877
  O       -4.71338       -5.59744       -0.05372
  C        1.48758        1.51099       -0.21484
  O        4.71338        5.59745        0.05372
  C        1.29802        4.19575       -0.00183
  C       -1.29801       -4.19575        0.00183
  C       -9.18576       -0.45033        0.43629
  N        8.66943        1.00534        0.43912
  O      -10.45778        3.05465        0.69483
  C       -1.48758       -1.51099        0.21484
  O       -1.87349        2.73137        0.58877
  O       -1.41315       -5.08940        0.69954
  O      -12.81537       -0.37336        1.37168
  C       -5.09971       -5.11324        0.90282
  C      -10.24839        2.04689        1.18672
  C        7.68468       -2.93015        1.02700
  C       -0.76228        2.72241        0.80218
  C        4.77893       -1.62454        0.99059
  C      -11.73799       -0.09428        1.59289
  O       -6.01222       -1.61586        1.18737
  O       -1.75273       -0.74649        1.02217
  C        8.00348        3.11285        1.40255
 Cr        1.10407        2.74486        1.17428
  C        6.69134       -3.82482        1.42608
  C        8.05857        1.72610        1.46794
 Cl       12.28215       -1.16723        1.97652
  O       -8.53848       -5.21967        1.74849
  C        4.96666       -0.32497        1.48324
  C       -5.92246       -2.65457        1.65598
  C        2.97443        2.80574        1.56973
 Cr       -9.95301        0.40040        2.06983
  O        4.09161        2.88261        1.75296
  C       -7.49602       -4.87934        2.02752
  C        8.56067       -2.74964        2.10271
  C        4.22050       -2.38002        2.03558
  C        7.43834        3.82320        2.43521
  C       -8.18744        0.93492        2.53812
 Cr       -5.73045       -4.34482        2.49581
  C        7.52243        1.02226        2.54841
  O        7.57050       -0.30679        2.55583
  C        0.81642        1.15879        2.35008
  C       -9.76100       -1.28985        2.90967
  C        6.90530       -4.12331        2.76816
 Ti        6.41317       -1.81406        2.68104
  C        0.83549        3.96374        2.59564
  O       -7.14499        1.27525        2.81715
  C       11.69970       -6.20134        3.50294
  C       11.66504       -4.81398        3.42809
  C        4.54041       -0.28796        2.80681
  C        8.07257       -3.46874        3.17494
  C       -3.94547       -3.85014        2.97275
  C       14.59039       -1.49976        3.89322
  O       -9.67125       -2.32856        3.37828
  N        0.60103        0.18483        2.93828
  C        0.82186       -2.21326        3.05536
  C        4.06479       -1.55209        3.13937
  C       -5.43507       -5.99131        3.37892
  O       -2.86809       -3.57106        3.19397
 Cl        5.24277       -7.21607        3.49356
  C      -10.58376        1.16882        3.66282
  C       14.11477       -2.76390        4.22578
  C        6.95548        3.14949        3.52964
  C       10.58262        0.41688        3.85765
  O        0.69429        4.73727        3.42213
  C        6.99014        1.76213        3.60449
  O       -5.22568       -6.99907        3.87081
  C       11.74988        1.07145        4.26442
  C        0.36922       -1.02035        3.60532
 Ti       12.24202       -1.23779        4.35154
  C        0.62892       -3.39405        3.73278
  C       11.21685       -6.87506        4.59738
  C       11.13275       -4.07412        4.48417
  O       11.08468       -2.74507        4.47675
  C       -6.49770       -3.49409        4.12935
  C       14.43468       -0.67184        4.99701
  C        4.37593       -9.86272        4.57997
  O      -10.97008        1.65302        4.61937
  C       -3.93474        0.83340        4.10560
  C       -3.25033       -0.39055        4.12421
  C        5.72691      -10.14155        4.81141
  C       10.09451       -0.30221        4.92987
  C       13.68852       -2.72689        5.54934
  N       -7.01403       -2.93908        5.00476
  C       -1.71460        3.01128        4.79636
  C      -10.90453       -5.56896        5.55624
  C       -0.31182       -0.98797        4.82409
 Cl        6.37303       -1.88463        5.05607
  C       10.65170       -6.16471        5.63003
  C       11.96385        0.77297        5.60650
  C       10.59662       -4.77796        5.56465
  C        0.00933       -3.37300        4.95772
  C       -7.99878       -6.87457        5.59265
  C        7.39460       -6.75384        5.55956
  C       13.87625       -1.42732        6.04199
  C       -4.65783        0.91454        5.30774
  C        3.73330       -9.79671        5.79967
  C       -3.54114       -1.04167        5.31852
 Ti        5.34319       -8.00072        5.73445
  C       -8.99213       -7.76924        5.99173
 Cl        3.26272        2.84422        5.38334
  O       -0.75381        0.17290        5.29923
  C       -2.93672        3.27896        5.41379
  C      -10.71680       -4.26939        6.04889
  C       10.97050       -0.12171        6.00558
  C        5.90844      -10.27524        6.18444
  C       -0.46184       -2.19035        5.51533
  C       -7.67998       -0.83157        5.96820
  C        7.62954       -7.91082        6.29049
  C       -7.62490       -2.21832        6.03358
  C      -11.46296       -6.32444        6.60122
  C       -0.76158        2.80043        5.79856
 Ti       -2.37147        1.00444        5.86378
  C        6.51286       -5.95461        6.27971
  C        3.43356       -4.80592        6.08290
  C       -4.42288       -0.24243        6.03867
  O        3.72553       -7.16918        6.29900
  N        9.98575       -4.05719        6.59347
  C        4.68632      -10.00756        6.80187
  C       -7.12279       -6.69407        6.66836
 Cl       -3.40132       -5.11165        6.54216
  C        2.39588        0.19757        6.46974
  C        2.96239       -3.62328        6.64051
  C        3.28354       -6.00830        6.77414
  C       -8.77816       -8.06773        7.33381
  C        3.74686       -0.08125        6.70118
 Ti       -9.27030       -5.75848        7.24669
  C      -11.14305       -4.23238        7.37245
  C       -8.24513       -0.12122        7.00085
  O       -8.11296       -4.25121        7.12148
  C       -2.75519        3.14527        6.78682
  C       -8.16104       -2.92216        7.11406
  C      -11.61868       -5.49651        7.70501
  C        6.90646       -7.82968        7.49263
  C        9.46942       -3.50219        7.46888
  C       -1.40421        2.86645        7.01826
  C        6.22205       -6.60572        7.47402
  C       -7.61090       -7.41316        7.74058
  C        5.41455        3.30645        7.44933
  O        8.19740        0.00279        7.72742
  O        2.27743      -11.73354        8.17610
  C       -3.98376      -10.14577        8.06859
  C       -4.01842       -8.75840        7.99374
 Ti        3.36314        2.05958        7.62423
  C        1.75325        0.26359        7.68945
  C       -8.72798       -0.79493        8.09529
  C       -8.69332       -2.18229        8.17014
  C        2.34280       -3.60223        7.86545
  C        2.60250       -5.97593        7.99291
  C        1.45351        5.25437        7.97268
  C        8.40679       -1.00496        8.21931
  C        4.53281        4.10569        8.16949
  C        5.64949        2.14948        8.18027
  C        3.92839       -0.21494        8.07422
 Cl       -2.27105        0.21979        8.10466
  O       11.96175        1.41099        8.86864
  O        1.74548        2.89112        8.18878
 Cl       -5.38137        4.94865        8.43194
  O        5.83981       -3.42522        8.40426
  C       -5.10085       -3.52754        8.42329
  C       -1.09307       -5.44418        8.45886
  C        0.98234        6.43701        8.53029
  C        6.91719       -3.14614        8.62548
  C        2.13623      -10.96002        9.00259
  N        2.37069       -7.18111        8.65995
  C        2.14986       -4.78302        8.54287
  C       -4.46662      -10.81948        9.16302
  C       -1.56869       -6.70832        8.79142
  C        1.30349        4.05199        8.66392
  C       -4.55071       -8.01854        9.04982
  C        2.70626        0.05274        8.69165
 Cr        8.70217       -2.65146        9.10242
  O       -4.59878       -6.68949        9.04240
  C       -3.93358       -2.87297        8.83007
 Ti       -3.44145       -5.18222        8.91719
  C        2.15529       -8.15506        9.24815
  C       10.46774       -2.11694        9.57071
 Cl       -9.31043       -5.82905        9.62171
  C       11.57543        1.89520        9.82518
  O       11.51020       -1.77660        9.84974
  C        4.24200        3.45457        9.36379
  C        4.92641        2.23062        9.38241
  C       -5.58895       -4.24663        9.49551
  O       -1.11989       -9.87889        9.84527
  O       10.66292        5.39258       10.10973
  C        8.89418       -4.34171        9.94225
  C       -1.24878       -4.61626        9.56265
  C       -0.00271       -9.80202       10.02850
  C       -5.03176      -10.10913       10.19568
  C        0.36275        6.45806        9.75523
  C       -5.08685       -8.72238       10.13029
  C       -5.99847        1.30189        9.88352
  C       -5.96381       -0.08547        9.95836
  C        0.62245        4.08437        9.88268
  C       -7.08090        6.53275       10.31307
  O        8.98394       -5.38042       10.41086
  C       -1.99494       -6.67131       10.11499
  C       10.75267        4.35387       10.57834
 Cr        1.86765       -9.74114       10.42395
  C       -3.71962       -3.17145       10.17215
  O        0.29738       -1.67325       10.06588
  C       -3.07312        4.61611       10.34864
  C        3.73400       -9.71869       10.79605
  O        4.72445       -6.24979       10.57606
  C       -5.91363        7.18733       10.71984
  C        0.16981        5.27728       10.43264
  O        8.13666        1.78876       10.67086
  C        8.07143       -1.88304       10.69541
  C       -4.71296       -4.06613       10.57123
  O        4.84521       -9.72765       11.00947
  C       -1.80721       -5.37174       10.60764
  C        9.17911        2.12910       10.94989
  N        0.39064        2.87919       10.54973
 Ti       -5.42150        4.87808       10.80696
  C       -3.54874        3.35198       10.68120
  O       -6.57883        3.37081       10.93217
  N       -5.69771       -8.00161       11.15911
  C       -6.53076        2.04176       10.93959
 Cr       10.94468        2.66362       11.41817
  O        4.38487       -1.90688       10.89869
  C       -6.44667       -0.75918       11.05280
  C        0.15618       -0.89972       10.89237
  C       -7.56900        5.81366       11.38529
  C        1.67370      -11.19203       11.60006
  C       12.72966        3.15830       11.89511
  O       13.80704        3.43738       12.11633
  C        4.45930       -5.48529       11.38340
  C        0.17524        1.90523       11.13793
  C       -3.22883        5.44404       11.45243
  O        7.68510       -1.39883       11.65195
  C        1.48414       -8.50727       11.81307
  C        4.26973       -2.80053       11.59641
  O        1.55857      -12.08568       12.29777
  C       -6.21404       -7.44661       12.03452
  C       11.24006        1.01712       12.30128
  C       -5.69967        6.88884       12.06192
  O       -3.09994        0.18141       11.73504
  C       -7.06690        1.33792       12.02007
  C       -7.01181       -0.04883       12.08545
  C       -3.97499        3.38899       12.00477
  C       -1.98276        0.25828       11.91827
  O       -7.48606       -3.94163       12.29306
  C       -6.69301        5.99416       12.46101
  O        1.09823       -4.26491       12.18700
  O       11.44945        0.00937       12.79318
  O       -9.84365       -7.36964       12.96991
  C        2.20944       -4.27387       12.40041
  O        1.21899       -7.74276       12.62040
  C       -3.78726        4.68856       12.49741
 Cr       -0.11240        0.31916       12.31373
  C       -7.27667       -4.94939       12.78495
  C       10.17743        3.51435       13.05171
  C       -8.76627       -7.09056       13.19112
 Cr        4.07579       -4.25142       12.77251
  C        1.75395        0.34161       12.68583
  N       -7.67776        2.05868       13.04889
  O        2.86516        0.33265       12.89924
  C        5.94615       -4.19054       13.16796
  O        7.06332       -4.11367       13.35119
 Cr       -6.98129       -6.59588       13.66806
  O       -3.72171       -2.53343       13.43429
  N        9.66110        4.06935       13.92712
  C       -0.30635       -1.13173       13.48983
  O       -9.46611        6.11867       14.18284
  C       -8.19409        2.61369       13.92430
  C        3.78814       -5.83749       13.94831
  C       -0.49591        1.55303       13.70284
  C       -5.21573       -6.06136       14.13635
  C       -6.78928       -8.28613       14.50790
  O      -11.82370        2.69066       14.85969
  C       -9.25672        5.11091       14.67473
  C        3.80721       -3.03254       14.19387
  C        8.67635        0.13387       14.51501
  C        3.79358       -9.20954       14.65359
  O       -4.17327       -5.72102       14.41538
  O       -0.42148       -2.02538       14.18755
  N        3.57275       -6.81145       14.53651
  C        8.99515        6.17687       14.89056
  O       -6.69953       -9.32484       14.97651
  C       -4.10804       -2.04922       14.39083
  C        5.77060        1.43948       14.47860
  C        9.05024        4.79012       14.95594
  C      -10.74632        2.96974       15.08090
  O       -0.76106        2.31753       14.51018
  O       -5.02055        1.44816       14.67537
  C        7.68300       -0.76081       14.91409
  C        3.60064      -10.39032       15.33101
  C        5.95833        2.73905       14.97125
  C       -7.61204       -5.82746       15.26105
  C        3.34094       -8.01663       15.20355
  O       -7.54681       -2.15566       15.23650
  O        3.66601       -2.25901       15.02036
  C       -4.93079        0.40945       15.14398
 Cr       -8.96134        3.46442       15.55784
  C        9.55234        0.31437       15.59072
  C       -6.50435       -1.81532       15.51553
  C        8.43001        6.88722       15.92321
  C        5.21217        0.68400       15.52359
  C       -0.27861       -7.38683       15.72245
  C       -0.96302       -6.16288       15.70383
  C        8.51410        4.08628       16.03642
  O        8.56217        2.75723       16.04384
  C       -7.19578        3.99894       16.02613
  O       -7.99836       -5.34325       16.21759
 Cr       -4.73878       -1.28080       15.98382
 Ti        7.40483        1.24995       16.16905
  C        7.89697       -1.05929       16.25617
  C        2.98105      -10.36928       16.55595
  C       -8.76933        1.77416       16.39767
  O       -6.15332        4.33927       16.30516
  C        2.65990       -7.98425       16.42232
  C        5.53208        2.77606       16.29482
  C        9.06424       -0.40472       16.66294
  C        1.25712       -3.98500       16.39459
  C       -2.95380       -0.78612       16.46076
  O       -8.67958        0.73546       16.86628
  C        7.94715        6.21350       17.01765
  C        5.05646        1.51192       16.62737
  C       -9.59209        4.23283       17.15083
  C       -0.56943       -8.03795       16.91675
  C        7.98181        4.82614       17.09250
  C        2.50988       -9.18663       17.11356
  O        2.21791       -6.82338       16.89746
  O       -1.87642       -0.50704       16.68197
  C       -1.68611       -6.08174       16.90597
  C       -4.44340       -2.92730       16.86693
  C        0.03500       -3.71732       17.01202
  O       -4.23401       -3.93505       17.35882
 Ti        0.60025       -5.99184       17.46201
  C        2.21014       -4.19585       17.39679
  C       -1.45116       -7.23871       17.63691
  O       -9.97842        4.71704       18.10737
  C       -5.50603       -0.43007       17.61736
 Cl        7.36470        1.17939       18.54407
  N       -6.02236        0.12493       18.49277
  C        0.21653       -3.85101       18.38505
  C       -9.91286       -2.50494       19.04424
  C        1.56751       -4.12983       18.61649
  C       -7.00711       -3.81055       19.08065
  C       -9.72513       -1.20537       19.53689
  C       -8.00046       -4.70523       19.47973
  C       -6.68831        2.23245       19.45621
  C       -6.63323        0.84570       19.52159
  C      -10.47129       -3.26042       20.08923
 Cl        0.70067       -6.77648       19.70290
  C       -6.13112       -3.63005       20.15637
  C       -7.25346        2.94280       20.48886
  C      -10.15138       -1.16836       20.86046
 Ti       -8.27863       -2.69447       20.73469
  C       -7.16937        0.14186       20.60206
  O       -7.12130       -1.18719       20.60948
  C       -7.78649       -5.00371       20.82182
  C      -10.62701       -2.43250       21.19302
  C       -6.61923       -4.34914       21.22859
  C       -7.73631        2.26908       21.58330
  C       -7.70166        0.88172       21.65814
 Cl       -8.31876       -2.76503       23.10972
