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cyclopentane; dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopentyl)ethyl]phosphane; iron
cyclopentane; dicyclohexyl-[(1S)-1-(2-diphenylphosphanylcyclopentyl)ethyl]phosphane; iron ID: AN-31195
CAS:162291-02-3
Supplier:AN PharmaTech Co Ltd

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SMILES:[Fe].P(C1CCCCC1)(C1CCCCC1)[C@H]([C]1[C](P(c2ccccc2)c2ccccc2)[CH][CH][CH]1)C.[CH]1[CH][CH][CH][CH]1	16218652
FORMULA: C36H44FeP2
MASS: 594.5271
EXACT MASS: 594.2267622
TOTAL SPIN: 11
INTERATOMIC DISTANCES

             Fe   1      P   2      P   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Fe   1    0.0000 
   P   2    8.9528     0.0000 
   P   3    6.0499     3.1718     0.0000 
   C   4    9.7736     0.9999     3.8233     0.0000 
   C   5    9.1223     1.0000     3.7189     1.7320     0.0000 
   C   6   10.0823     1.7321     4.7072     2.0000     1.0000     0.0000 
   C   7    8.4170     1.7320     3.5032     2.6457     0.9999     1.7321 
   C   8    9.7704     1.7320     3.7213     1.0000     2.6458     3.0000 
   C   9   10.6752     1.7321     4.7901     1.0000     2.0000     1.7320 
   C  10    8.0448     1.0000     2.1756     1.7320     1.7320     2.6458 
   C  11   11.5035     2.6458     5.5229     1.7321     3.0001     2.6458 
   C  12   10.6692     2.6457     4.6267     1.7321     3.4641     3.6055 
   C  13    8.7698     2.6458     4.3638     3.4641     1.7320     2.0000 
   C  14   10.3787     2.6458     5.3784     3.0000     1.7321     1.0000 
   C  15   11.5007     3.0000     5.4528     2.0000     3.6056     3.4641 
   C  16    9.7645     3.0000     5.2317     3.6055     2.0000     1.7320 
   C  17    7.2350     1.7321     1.7820     2.6458     2.0000     3.0000 
   C  18    8.0407     1.7320     1.9908     2.0000     2.6457     3.4641 
   C  19    6.2788     2.6767     1.0000     3.5128     2.9963     3.9959 
   C  20    7.3418     2.0886     2.5876     3.0883     1.8366     2.7495 
   C  21    5.7438     3.3317     1.7820     4.2635     3.3804     4.3397 
   C  22    6.4761     3.0608     2.5876     4.0554     2.8220     3.6928 
   C  23    6.4812     3.4541     1.0000     3.8733     4.1956     5.1329 
   C  24    5.0636     4.0083     1.0000     4.7461     4.4069     5.4069 
   C  25    4.4813     4.8932     1.7320     5.5514     5.3650     6.3639 
   C  26    6.0372     4.4506     1.7320     4.8265     5.1929     6.1328 
   C  27    4.8204     4.1468     1.7320     5.0141     4.3183     5.2958 
   C  28    7.4811     2.9874     1.7320     3.1771     3.8746     4.7191 
   C  29    6.6971     4.9677     2.6457     5.1652     5.8085     6.6933 
   C  30    3.4813     5.7403     2.6458     6.4597     6.1135     7.1118 
   C  31    8.0231     3.7142     2.6457     3.6713     4.6675     5.4275 
   C  32    3.9082     5.1188     2.6457     6.0041     5.2190     6.1743 
   C  33    7.6690     4.6553     3.0000     4.6659     5.5811     6.3815 
   C  34    3.1170     5.8378     3.0000     6.6591     6.0500     7.0277 
   C  35    9.0830     7.6610     8.0331     8.5483     6.8219     6.9837 
   C  36    8.0844     7.3261     7.3428     8.2622     6.5679     6.8701 
   C  37    9.3935     6.9390     7.6525     7.7831     6.0511     6.1246 
   C  38    7.7781     6.3268     6.4333     7.2659     5.5779     5.9131 
   C  39    8.6394     6.0511     6.6526     6.9313     5.2041     5.3830 
   H  40    9.2249     0.8743     3.2341     0.6199     1.8397     2.3716 
   H  41    8.5318     0.8743     3.1100     1.8396     0.6199     1.6200 
   H  42   10.1600     1.4156     4.5561     1.4332     1.0812     0.6200 
   H  43   10.7004     2.1829     5.2635     2.1943     1.5967     0.6199 
   H  44    7.8723     2.1829     3.2941     3.1512     1.5967     2.3451 
   H  45    8.0546     1.4156     2.9074     2.4059     1.0812     2.0295 
   H  46    9.1557     1.4155     3.1090     1.0812     2.4059     2.9561 
   H  47    9.6047     2.1828     3.5762     1.5967     3.1512     3.5889 
   H  48   11.1263     2.1829     5.3198     1.5968     2.1944     1.6279 
   H  49   10.3371     1.4156     4.5815     1.0812     1.4332     1.1267 
   H  50    8.5669     0.8743     2.5890     1.2346     1.8397     2.6009 
   H  51   12.1092     3.2656     6.1117     2.3451     3.5889     3.1512 
   H  52   11.7562     2.8113     5.8506     2.0295     2.9561     2.4059 
   H  53   10.3280     2.8114     4.3267     2.0296     3.7221     4.0024 
   H  54   11.1178     3.2657     5.1019     2.3452     4.0762     4.1713 
   H  55    8.8321     3.2657     4.8074     4.0761     2.3451     2.5068 
   H  56    8.1690     2.8114     4.0204     3.7220     2.0295     2.5068 
   H  57   10.9205     2.8114     5.7461     2.9561     2.0295     1.0812 
   H  58   10.7868     3.2657     5.9511     3.5889     2.3451     1.5967 
   H  59   10.3271     3.4977     5.8476     4.0023     2.5068     2.0295 
   H  60    9.6162     3.4977     5.4447     4.1712     2.5068     2.3451 
   H  61   11.7503     3.4977     5.7064     2.5068     4.1712     4.0761 
   H  62   12.1072     3.4977     6.0622     2.5069     4.0024     3.7220 
   H  63    7.4219     2.1115     1.3724     2.5558     2.9083     3.8121 
   H  64    8.1005     2.2900     2.1191     2.3715     3.2379     4.0130 
   H  65    8.6598     1.5200     2.6100     1.4955     2.5121     3.1995 
   H  66    7.9038     1.9696     3.1609     2.9448     1.4355     2.2438 
   H  67    5.1302     3.9407     1.9763     4.8590     3.9982     4.9522 
   H  68    6.4645     3.5404     3.1609     4.5404     3.1618     3.9421 
   H  69    4.8163     4.9867     1.8396     5.5517     5.5576     6.5468 
   H  70    5.4235     4.8267     1.8397     5.2880     5.4952     6.4625 
   H  71    5.3204     3.7332     1.8397     4.6502     3.8036     4.7630 
   H  72    7.8127     2.3801     1.8397     2.5644     3.2911     4.1121 
   H  73    6.5596     5.5845     3.1408     5.7832     6.4163     7.3082 
   H  74    3.2090     6.2816     3.1408     6.9637     6.6936     7.6933 
   H  75    8.6402     3.6818     3.1408     3.4726     4.6694     5.3436 
   H  76    3.9253     5.3411     3.1407     6.2686     5.3276     6.2458 
   H  77    8.1023     5.1299     3.6200     5.0491     6.0805     6.8414 
   H  78    2.5305     6.4256     3.6200     7.2616     6.5994     7.5671 
   H  79    9.4845     8.2666     8.6438     9.1455     7.4165     7.5485 
   H  80    7.7664     7.7240     7.5077     8.6790     7.0090     7.3662 
   H  81    9.9937     7.0790     8.0247     7.8762     6.1522     6.1246 
   H  82    7.2055     6.0061     5.8910     6.9699     5.3232     5.7541 
   H  83    8.7388     5.4929     6.2982     6.3534     4.6225     4.7705 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7321     0.0000 
   C  10    2.0000     2.0000     2.6457     0.0000 
   C  11    4.0000     2.0000     1.0000     3.4641     0.0000 
   C  12    4.3589     1.0000     2.0000     3.0000     1.7320     0.0000 
   C  13    1.0000     4.3589     3.6056     3.0000     4.5826     5.1962 
   C  14    2.0000     4.0001     2.6458     3.4641     3.4642     4.5826 
   C  15    4.5825     1.7321     1.7320     3.6055     0.9999     1.0000 
   C  16    1.7321     4.5826     3.4641     3.6056     4.3589     5.2915 
   C  17    1.7320     3.0001     3.4642     1.0001     4.3589     4.0001 
   C  18    2.9999     1.7321     3.0000     1.0000     3.6056     2.6458 
   C  19    2.6082     3.6779     4.3965     1.7821     5.2445     4.6586 
   C  20    1.0943     3.6779     3.7047     1.7820     4.6798     4.6586 
   C  21    2.7111     4.5663     5.0580     2.5876     5.9717     5.5614 
   C  22    1.9713     4.5663     4.7031     2.5876     5.6742     5.5614 
   C  23    4.1871     3.5115     4.8730     2.4876     5.4605     4.2898 
   C  24    3.9951     4.7087     5.6868     3.0419     6.4652     5.6243 
   C  25    4.9908     5.3832     6.5219     3.9023     7.2395     6.2333 
   C  26    5.1458     4.3745     5.8258     3.4875     6.3582     5.0621 
   C  27    3.7016     5.1662     5.8771     3.2861     6.7443     6.1348 
   C  28    4.1040     2.6469     4.1655     2.1605     4.6389     3.3430 
   C  29    5.8939     4.5408     6.1433     4.0765     6.5376     5.0617 
   C  30    5.6212     6.3485     7.4115     4.7696     8.1675     7.2168 
   C  31    5.0102     2.9135     4.5990     3.0204     4.8820     3.3424 
   C  32    4.5156     6.1656     6.8509     4.2800     7.7319     7.1318 
   C  33    5.8352     3.9108     5.5988     3.8856     5.8689     4.2888 
   C  34    5.4165     6.6949     7.5585     4.9289     8.3901     7.6214 
   C  35    5.9292     9.3929     8.6780     7.7109     9.6277    10.2766 
   C  36    5.6165     9.0442     8.5044     7.2534     9.4825     9.9695 
   C  37    5.2143     8.6666     7.8404     7.0891     8.7693     9.5151 
   C  38    4.6204     8.0442     7.5263     6.2592     8.5095     8.9708 
   C  39    4.3191     7.7831     7.0667     6.1417     8.0228     8.6605 
   H  40    2.6008     0.8743     1.6200     1.2346     2.2900     1.8397 
   H  41    0.8743     2.6009     2.3716     1.2347     3.3533     3.5192 
   H  42    2.0295     2.4267     1.1267     2.4059     2.0784     2.9898 
   H  43    2.3451     3.1671     1.6278     3.1511     2.3875     3.6166 
   H  44    0.6200     3.8917     3.5889     2.1943     4.5875     4.8281 
   H  45    0.6199     3.1022     2.9561     1.4332     3.9400     4.0507 
   H  46    3.1021     0.6200     2.0295     1.4331     2.5068     1.5968 
   H  47    3.8916     0.6199     2.3451     2.1942     2.5068     1.0813 
   H  48    3.1671     2.3451     0.6200     3.1512     1.0812     2.5068 
   H  49    2.4267     2.0295     0.6200     2.4059     1.5968     2.5068 
   H  50    2.3715     1.3800     2.2146     0.6199     2.9436     2.3801 
   H  51    4.5874     2.5068     1.5967     4.0760     0.6199     2.0294 
   H  52    3.9399     2.5068     1.0812     3.7220     0.6200     2.3450 
   H  53    4.5429     1.0813     2.5069     2.9561     2.3451     0.6200 
   H  54    4.9779     1.5968     2.5069     3.5889     2.0295     0.6200 
   H  55    1.5968     4.9780     4.1712     3.5889     5.1332     5.8077 
   H  56    1.0813     4.5430     4.0023     2.9561     4.9969     5.4395 
   H  57    2.5068     3.9400     2.4059     3.7220     3.1022     4.3997 
   H  58    2.5068     4.5875     3.1512     4.0761     3.8917     5.1245 
   H  59    2.3451     4.9969     3.7220     4.1712     4.5429     5.6349 
   H  60    2.0295     5.1331     4.0761     4.0023     4.9779     5.8748 
   H  61    5.1331     2.0295     2.3451     4.0023     1.5967     1.0812 
   H  62    4.9969     2.3452     2.0295     4.1712     1.0812     1.5967 
   H  63    3.0634     2.3520     3.5505     1.1766     4.2047     3.2567 
   H  64    3.6200     1.8396     3.3532     1.6200     3.8241     2.6008 
   H  65    3.0633     1.1120     2.4825     1.1766     3.0148     2.0403 
   H  66    0.5178     3.6730     3.4126     1.9763     4.4089     4.6134 
   H  67    3.3023     5.1140     5.6699     3.1610     6.5749     6.1020 
   H  68    2.2173     5.1140     5.1146     3.1610     6.1024     6.1020 
   H  69    5.2852     5.2728     6.5418     3.9868     7.1937     6.0627 
   H  70    5.3414     4.9054     6.2873     3.8380     6.8700     5.6329 
   H  71    3.1272     4.9086     5.4629     2.9527     6.3665     5.8977 
   H  72    3.5944     2.1000     3.5572     1.6086     4.0700     2.8847 
   H  73    6.4738     5.1443     6.7592     4.6848     7.1376     5.6324 
   H  74    6.2265     6.7932     7.9294     5.2988     8.6551     7.6278 
   H  75    5.1283     2.6098     4.3371     3.1312     4.5070     2.8836 
   H  76    4.5403     6.5146     7.0656     4.5718     7.9807     7.4973 
   H  77    6.3871     4.2235     5.9436     4.4141     6.1240     4.4739 
   H  78    5.9253     7.3121     8.1510     5.5300     8.9934     8.2408 
   H  79    6.5345     9.9986     9.2529     8.3283    10.1942    10.8755 
   H  80    6.0382     9.4265     8.9700     7.5846     9.9563    10.3695 
   H  81    5.3784     8.7919     7.8547     7.3110     8.7533     9.6031 
   H  82    4.3392     7.7017     7.3043     5.8567     8.2983     8.6501 
   H  83    3.7648     7.2229     6.4619     5.6375     7.4129     8.0848 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    5.2915     4.3589     0.0000 
   C  16    1.0000     0.9999     5.1961     0.0000 
   C  17    2.6457     3.6056     4.5826     3.4641     0.0000 
   C  18    4.0000     4.3589     3.4642     4.5826     1.7320     0.0000 
   C  19    3.4083     4.5586     5.3564     4.3134     1.0000     2.0885 
   C  20    1.7912     3.0937     5.0881     2.7194     1.0000     2.6766 
   C  21    3.2676     4.7074     6.1914     4.2523     1.6180     3.0607 
   C  22    2.3412     3.9028     6.0499     3.3398     1.6180     3.3317 
   C  23    5.1190     5.9176     5.2101     5.9116     2.4732     1.8751 
   C  24    4.7239     5.9656     6.4378     5.6682     2.4070     2.9831 
   C  25    5.7226     6.9527     7.1112     6.6682     3.3693     3.6589 
   C  26    6.0529     6.9116     6.0224     6.8763     3.4170     2.8292 
   C  27    4.2607     5.7007     6.8581     5.2490     2.4191     3.5137 
   C  28    5.0923     5.5998     4.2933     5.7609     2.5493     1.2570 
   C  29    6.8409     7.5406     6.0565     7.6066     4.1973     3.2492 
   C  30    6.2468     7.6159     8.0798     7.2267     4.1196     4.6178 
   C  31    6.0077     6.3599     4.3410     6.6155     3.5270     2.0330 
   C  32    4.9423     6.4929     7.8579     5.9423     3.3867     4.5035 
   C  33    6.8210     7.2938     5.2885     7.4901     4.2425     2.9362 
   C  34    5.9043     7.4102     8.4185     6.9027     4.1267     4.9770 
   C  35    5.0994     6.2945    10.3847     5.3138     6.9335     8.6376 
   C  36    4.9002     6.2980    10.1711     5.2983     6.4045     8.1329 
   C  37    4.3191     5.3830     9.5620     4.4215     6.3895     8.0490 
   C  38    3.9284     5.3897     9.1829     4.3913     5.4232     7.1479 
   C  39    3.4816     4.7375     8.7692     3.7439     5.4123     7.0890 
   H  40    3.5191     3.3533     2.3716     3.8242     2.2146     1.3801 
   H  41    1.8397     2.2901     3.8242     2.3716     1.3801     2.2146 
   H  42    2.5068     1.5968     2.8556     2.3451     2.9561     3.1022 
   H  43    2.5068     1.0813     3.3038     2.0295     3.5889     3.8917 
   H  44    1.0812     2.5068     5.1245     2.0295     1.6278     3.1670 
   H  45    1.5967     2.5068     4.3998     2.3451     1.1267     2.4267 
   H  46    4.0507     3.9400     2.3451     4.3998     2.4267     1.1267 
   H  47    4.8281     4.5875     2.0295     5.1245     3.1671     1.6279 
   H  48    3.6168     2.3875     2.0295     3.3039     3.8918     3.5889 
   H  49    2.9898     2.0784     2.3451     2.8556     3.1022     2.9561 
   H  50    3.3532     3.5192     3.0074     3.8242     1.6200     0.8743 
   H  51    5.1245     3.8917     1.0812     4.8281     4.9779     4.1712 
   H  52    4.3998     3.1022     1.5967     4.0507     4.5429     4.0024 
   H  53    5.4395     4.9969     1.5967     5.6350     3.9400     2.4060 
   H  54    5.8078     5.1332     1.0813     5.8749     4.5876     3.1513 
   H  55    0.6200     2.0295     5.8749     1.0812     3.1512     4.5875 
   H  56    0.6199     2.3451     5.6350     1.5967     2.4060     3.9399 
   H  57    2.3451     0.6200     4.0507     1.5967     4.0024     4.5429 
   H  58    2.0295     0.6199     4.8281     1.0812     4.1712     4.9779 
   H  59    1.5968     1.0811     5.4394     0.6200     4.0761     5.1331 
   H  60    1.0812     1.5967     5.8077     0.6200     3.7220     4.9968 
   H  61    5.8749     4.9780     0.6200     5.8077     4.9969     3.7220 
   H  62    5.6350     4.5430     0.6200     5.4395     5.1332     4.0762 
   H  63    4.0478     4.6403     4.0841     4.7391     1.5201     0.6199 
   H  64    4.6200     4.9340     3.5191     5.1927     2.2901     0.6200 
   H  65    4.0477     4.1517     2.8441     4.5067     2.1115     0.6200 
   H  66    1.2039     2.4931     4.9251     2.1031     1.4537     2.9537 
   H  67    3.7897     5.2897     6.7655     4.7854     2.2160     3.5404 
   H  68    2.3192     4.0003     6.5404     3.3048     2.2159     3.9406 
   H  69    6.0789     7.2028     6.9806     6.9948     3.5973     3.5881 
   H  70    6.1993     7.1878     6.5800     7.0710     3.6144     3.2908 
   H  71    3.6482     5.1202     6.5575     4.6399     2.0075     3.3448 
   H  72    4.5920     5.0075     3.7946     5.2119     2.1625     0.6492 
   H  73    7.4089     8.1481     6.6305     8.1935     4.7632     3.8685 
   H  74    6.8640     8.2178     8.5185     7.8420     4.6948     5.0726 
   H  75    6.1276     6.3089     3.8815     6.6557     3.7817     2.1347 
   H  76    4.8446     6.4704     8.1753     5.8393     3.6236     4.9034 
   H  77    7.3791     7.7757     5.4633     8.0177     4.8277     3.4393 
   H  78    6.3540     7.9073     9.0342     7.3541     4.7050     5.5960 
   H  79    5.6894     6.8300    10.9660     5.8604     7.5534     9.2569 
   H  80    5.3783     6.8357    10.6142     5.8361     6.6976     8.4296 
   H  81    4.4344     5.3149     9.5855     4.3961     6.6728     8.2893 
   H  82    3.7540     5.3266     8.9217     4.3435     4.9791     6.7108 
   H  83    2.8929     4.1174     8.1704     3.1240     4.9585     6.6019 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.6180     0.0000 
   C  21    1.0000     1.6180     0.0000 
   C  22    1.6181     1.0000     0.9999     0.0000 
   C  23    1.9318     3.4048     2.7812     3.5487     0.0000 
   C  24    1.4142     2.9488     1.5993     2.5876     1.7320     0.0000 
   C  25    2.3941     3.9487     2.5493     3.5486     2.0000     1.0000 
   C  26    2.7320     4.3000     3.4170     4.3000     1.0000     2.0000 
   C  27    1.5060     2.6073     0.9992     1.9489     2.6457     1.0000 
   C  28    2.3941     3.5487     3.3694     3.9488     1.0000     2.6457 
   C  29    3.6326     5.1369     4.3858     5.2333     1.7320     3.0000 
   C  30    3.1196     4.5380     2.9801     3.9488     3.0000     1.7321 
   C  31    3.3858     4.5266     4.3488     4.9488     1.7320     3.4641 
   C  32    2.5036     3.4348     1.8386     2.6073     3.4641     1.7320 
   C  33    3.8982     5.2333     4.7805     5.5125     2.0000     3.6055 
   C  34    3.1623     4.3238     2.7059     3.5631     3.6056     2.0000 
   C  35    7.0997     5.9611     6.2695     5.4879     9.0187     7.7532 
   C  36    6.4512     5.4741     5.5620     4.8718     8.3396     6.9775 
   C  37    6.6817     5.3946     5.9396     5.0668     8.6135     7.4921 
   C  38    5.5161     4.4823     4.6620     3.9174     7.4241     6.1353 
   C  39    5.6831     4.4223     4.9415     4.0675     7.6149     6.4996 
   H  40    3.0019     2.8189     3.8199     3.7328     3.2536     4.1769 
   H  41    2.3769     1.3349     2.8002     2.3347     3.6314     3.7869 
   H  42    3.9521     2.9157     4.4310     3.9032     4.8690     5.3378 
   H  43    4.5880     3.3694     4.9570     4.3104     5.6321     5.9943 
   H  44    2.3291     0.7111     2.2349     1.3982     4.0857     3.6470 
   H  45    2.0520     0.7624     2.3109     1.7599     3.5686     3.4596 
   H  46    3.0639     3.1739     3.9667     4.0198     2.9547     4.0928 
   H  47    3.7007     3.9587     4.6478     4.7773     3.2085     4.5761 
   H  48    4.8569     4.0011     5.4471     4.9986     5.4551     6.1869 
   H  49    4.0756     3.2124     4.6503     4.2116     4.7895     5.4229 
   H  50    2.3513     2.3513     3.1981     3.1981     2.6901     3.5217 
   H  51    5.8576     5.2935     6.5913     6.2894     6.0071     7.0632 
   H  52    5.4776     4.7354     6.1301     5.7352     5.8755     6.7601 
   H  53    4.4845     4.6997     5.4324     5.5436     3.8806     5.3258 
   H  54    5.2047     5.2703     6.1282     6.1627     4.6771     6.1019 
   H  55    3.8253     2.2216     3.5418     2.5595     5.6135     5.0721 
   H  56    3.0335     1.4435     2.7578     1.7907     4.8474     4.2763 
   H  57    4.9827     3.5960     5.2138     4.4532     6.2069     6.3967 
   H  58    5.1031     3.5855     5.1805     4.3231     6.5180     6.4999 
   H  59    4.9330     3.3390     4.8620     3.9357     6.5137     6.2877 
   H  60    4.4852     2.8671     4.2842     3.3170     6.1944     5.7815 
   H  61    5.7073     5.5732     6.5852     6.5138     5.3606     6.7032 
   H  62    5.9367     5.5814     6.7486     6.5585     5.8301     7.0436 
   H  63    1.5937     2.5191     2.5917     3.0115     1.3488     2.3678 
   H  64    2.4703     3.2622     3.4685     3.8518     1.6924     3.1120 
   H  65    2.6368     2.9584     3.5762     3.7284     2.4458     3.6001 
   H  66    2.2160     0.6200     2.2159     1.4537     3.9234     3.5665 
   H  67    1.4537     2.2160     0.6200     1.4537     2.9534     1.4520 
   H  68    2.2160     1.4537     1.4537     0.6200     4.1379     3.0434 
   H  69    2.6814     4.2887     3.0149     4.0017     1.7732     1.4158 
   H  70    2.8015     4.4153     3.3253     4.2726     1.4158     1.7733 
   H  71    1.2564     2.0362     0.4235     1.3290     2.8292     1.4158 
   H  72    2.2456     3.1529     3.2456     3.6825     1.4158     2.8292 
   H  73    4.1394     5.6823     4.8274     5.7157     2.2901     3.3533 
   H  74    3.6973     5.1472     3.5984     4.5688     3.3533     2.2901 
   H  75    3.7853     4.7681     4.7728     5.2891     2.2901     4.0130 
   H  76    2.8387     3.4994     2.0095     2.5741     4.0130     2.2901 
   H  77    4.5138     5.8231     5.4004     6.1261     2.6200     4.2100 
   H  78    3.7556     4.8394     3.2284     4.0224     4.2100     2.6200 
   H  79    7.7147     6.5805     6.8764     6.1045     9.6313     8.3473 
   H  80    6.6577     5.8031     5.7283     5.1217     8.5077     7.0655 
   H  81    7.0398     5.6729     6.3499     5.4390     8.9672     7.9244 
   H  82    4.9978     4.0748     4.1115     3.4249     6.8870     5.5524 
   H  83    5.3115     3.9599     4.6417     3.7150     7.2384     6.2279 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.7320     3.0000     0.0000 
   C  28    2.9999     1.7320     3.4641     0.0000 
   C  29    2.6457     1.0000     4.0000     2.0000     0.0000 
   C  30    1.0001     2.6458     2.0000     4.0000     3.4641     0.0000 
   C  31    3.6055     2.0000     4.3589     1.0000     1.7320     4.5826 
   C  32    2.0000     3.6055     1.0000     4.3589     4.5826     1.7321 
   C  33    3.4641     1.7320     4.5826     1.7320     1.0000     4.3589 
   C  34    1.7321     3.4641     1.7321     4.5826     4.3589     1.0000 
   C  35    8.5148     9.6813     6.8048     9.4210    10.6553     8.4312 
   C  36    7.6867     8.9414     6.0044     8.8193     9.9288     7.5402 
   C  37    8.3268     9.3486     6.5954     8.9231    10.2970     8.3610 
   C  38    6.9012     8.0685     5.1877     7.8652     9.0461     6.8470 
   C  39    7.3458     8.3489     5.6138     7.9373     9.2970     7.4127 
   H  40    4.9558     4.2071     4.5077     2.5689     4.5636     5.8777 
   H  41    4.7460     4.6229     3.7183     3.3938     5.2807     5.4950 
   H  42    6.2590     5.8643     5.3425     4.3559     6.3514     7.0647 
   H  43    6.9407     6.6305     5.9089     5.1473     7.1400     7.7072 
   H  44    4.6466     4.9983     3.2341     4.1525     5.8159     5.2001 
   H  45    4.4459     4.5313     3.2690     3.4956     5.2740     5.1267 
   H  46    4.7854     3.8574     4.5482     2.1552     4.1163     5.7433 
   H  47    5.1573     3.9939     5.1415     2.2677     4.0566     6.1441 
   H  48    7.0506     6.4181     6.3103     4.7729     6.7564     7.9177 
   H  49    6.3067     5.7712     5.5188     4.1860     6.1852     7.1549 
   H  50    4.3168     3.6700     3.8560     2.1301     4.1234     5.2283 
   H  51    7.8203     6.8813     7.3592     5.1526     7.0060     8.7575 
   H  52    7.5802     6.8030     6.9576     5.1041     7.0408     8.4812 
   H  53    5.8606     4.5871     5.9182     2.9008     4.5145     6.8551 
   H  54    6.6545     5.3782     6.6623     3.6976     5.2699     7.6477 
   H  55    6.0615     6.5213     4.5084     5.6476     7.3435     6.5083 
   H  56    5.2672     5.7406     3.7354     4.9371     6.5794     5.7330 
   H  57    7.3706     7.2066     6.1975     5.7988     7.7745     8.0763 
   H  58    7.4934     7.5090     6.1791     6.2169     8.1518     8.1231 
   H  59    7.2876     7.4835     5.8567     6.3314     8.1998     7.8391 
   H  60    6.7775     7.1330     5.2630     6.1310     7.9124     7.2607 
   H  61    7.3126     6.1056     7.1944     4.4007     6.0374     8.2973 
   H  62    7.7275     6.6401     7.4413     4.9120     6.6581     8.6935 
   H  63    3.0439     2.3405     2.9446     1.0469     2.9007     3.9986 
   H  64    3.6403     2.5360     3.7830     0.8187     2.7937     4.6310 
   H  65    4.2754     3.3616     4.0977     1.6832     3.6701     5.2372 
   H  66    4.5662     4.8501     3.2122     3.9578     5.6503     5.1556 
   H  67    2.2645     3.4267     0.5398     3.6770     4.4226     2.5161 
   H  68    3.9578     4.8501     2.2654     4.5663     5.8012     4.2350 
   H  69    0.6200     1.2346     2.2901     2.7430     2.0699     1.4158 
   H  70    1.2346     0.6201     2.7431     2.2901     1.4158     2.0699 
   H  71    2.2900     3.3533     0.6200     3.5191     4.3433     2.6200 
   H  72    3.3533     2.2901     3.5192     0.6201     2.6200     4.3434 
   H  73    2.8292     1.4158     4.3433     2.6200     0.6201     3.5191 
   H  74    1.4158     2.8292     2.6200     4.3433     3.5192     0.6200 
   H  75    4.2100     2.6200     4.8708     1.4158     2.2901     5.1928 
   H  76    2.6200     4.2100     1.4158     4.8707     5.1927     2.2901 
   H  77    4.0130     2.2901     5.1927     2.2901     1.4158     4.8708 
   H  78    2.2901     4.0130     2.2901     5.1927     4.8708     1.4158 
   H  79    9.0932    10.2846     7.3912    10.0400    11.2614     8.9805 
   H  80    7.7131     9.0527     6.0750     9.0457    10.0482     7.4865 
   H  81    8.7871     9.7379     7.0556     9.2201    10.6697     8.8665 
   H  82    6.2993     7.5022     4.5938     7.3692     8.4858     6.2296 
   H  83    7.1157     8.0150     5.3908     7.5016     8.9424     7.2632 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    5.1961     0.0000 
   C  33    1.0000     5.2915     0.0000 
   C  34    5.2915     1.0001     5.1962     0.0000 
   C  35   10.4194     6.6997    10.9979     7.5682     0.0000 
   C  36    9.8189     5.8156    10.3350     6.6500     1.0000     0.0000 
   C  37    9.9123     6.6386    10.5573     7.5680     1.0000     1.6180 
   C  38    8.8652     5.1154     9.4115     6.0127     1.6181     1.0000 
   C  39    8.9292     5.7010     9.5628     6.6497     1.6181     1.6180 
   H  40    3.1186     5.5051     4.1036     6.1173     8.5261     8.1702 
   H  41    4.2465     4.6362     5.1202     5.4479     6.7940     6.4518 
   H  42    4.9923     6.2670     5.9671     7.0682     7.5567     7.4052 
   H  43    5.7888     6.7927     6.7641     7.6410     7.3431     7.2965 
   H  44    5.1073     3.9885     5.8630     4.9193     5.5411     5.1527 
   H  45    4.4160     4.1476     5.2248     5.0001     6.3367     5.9457 
   H  46    2.5903     5.5472     3.5859     6.0763     9.0007     8.6048 
   H  47    2.3765     6.1308     3.3622     6.5761     9.7972     9.4003 
   H  48    5.2190     7.2661     6.2187     8.0145     8.6000     8.4979 
   H  49    4.7405     6.4711     5.7306     7.2280     8.0581     7.8898 
   H  50    2.8409     4.8547     3.7820     5.4591     8.2170     7.7976 
   H  51    5.3180     8.3482     6.2888     8.9979    10.1277    10.0170 
   H  52    5.4169     7.9295     6.4112     8.6394     9.3595     9.2746 
   H  53    2.7845     6.9043     3.7063     7.3249    10.4703    10.1080 
   H  54    3.5381     7.6544     4.4236     8.1019    10.8928    10.5894 
   H  55    6.5800     5.0933     7.3697     6.0793     4.5099     4.3636 
   H  56    5.8914     4.3676     6.6457     5.3416     4.8500     4.5431 
   H  57    6.4911     7.0220     7.4527     7.9195     6.8367     6.8795 
   H  58    6.9798     6.9293     7.9132     7.8688     6.1066     6.2070 
   H  59    7.1639     6.5301     8.0558     7.4979     5.3253     5.4250 
   H  60    7.0225     5.8721     7.8628     6.8550     4.7002     4.7146 
   H  61    4.3057     8.1933     5.2039     8.6990    10.9729    10.7387 
   H  62    4.9362     8.4401     5.8709     9.0188    10.6987    10.5338 
   H  63    2.0079     3.9235     2.7732     4.3650     8.4376     7.8740 
   H  64    1.4296     4.7439     2.3687     5.1061     9.2199     8.6914 
   H  65    2.2367     5.0931     3.2126     5.5910     8.8765     8.4296 
   H  66    4.9057     4.0058     5.6742     4.9171     5.7635     5.3723 
   H  67    4.6192     1.2222     4.9353     2.1245     6.3040     5.5263 
   H  68    5.5661     2.7208     6.1142     3.7155     4.8838     4.2532 
   H  69    3.2069     2.6200     2.9435     2.2901     9.0932     8.2790 
   H  70    2.6200     3.2069     2.2901     2.9435     9.5264     8.7447 
   H  71    4.4726     1.4157     4.8212     2.2901     6.3441     5.5883 
   H  72    1.4158     4.4726     2.2901     4.8213     9.0939     8.5414 
   H  73    2.2901     4.8212     1.4158     4.4726    11.0834    10.3273 
   H  74    4.8212     2.2901     4.4726     1.4158     8.9661     8.0577 
   H  75    0.6201     5.7415     1.4158     5.8809    10.7138    10.1557 
   H  76    5.7414     0.6200     5.8808     1.4158     6.1604     5.2549 
   H  77    1.4158     5.8808     0.6200     5.7415    11.6128    10.9539 
   H  78    5.8808     1.4158     5.7415     0.6200     7.6172     6.6681 
   H  79   11.0385     7.2520    11.6128     8.0995     0.6200     1.4537 
   H  80   10.0419     5.7846    10.5077     6.5599     1.4537     0.6200 
   H  81   10.1993     7.1542    10.8831     8.0993     1.4537     2.2160 
   H  82    8.3685     4.4976     8.8817     5.3927     2.2160     1.4538 
   H  83    8.4853     5.5840     9.1568     6.5596     2.2161     2.2161 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.6180     0.0000 
   C  39    1.0000     1.0000     0.0000 
   H  40    7.8119     7.1701     6.9190     0.0000 
   H  41    6.0881     5.4525     5.1877     1.7320     0.0000 
   H  42    6.7142     6.4352     5.9482     1.8828     1.6309     0.0000 
   H  43    6.4471     6.3610     5.7660     2.6761     2.2127     0.7970 
   H  44    4.8954     4.1527     3.9556     3.0175     1.3134     2.6462 
   H  45    5.6771     4.9458     4.7467     2.2280     0.5870     2.1561 
   H  46    8.3142     7.6056     7.4032     0.5870     2.2280     2.4519 
   H  47    9.1056     8.4014     8.1984     1.3134     3.0175     3.0298 
   H  48    7.7240     7.5389     7.0054     2.2128     2.6762     1.1418 
   H  49    7.2214     6.9143     6.4470     1.6309     1.8828     0.5110 
   H  50    7.5567     6.7997     6.6295     0.6582     1.5143     2.2280 
   H  51    9.2494     9.0522     8.5324     2.8866     3.9640     2.6201 
   H  52    8.4714     8.3190     7.7715     2.6367     3.4017     1.9227 
   H  53    9.7478     9.1080     8.8620     1.9445     3.6764     3.4020 
   H  54   10.1257     9.5908     9.2761     2.4531     4.1392     3.5519 
   H  55    3.7087     3.4138     2.8959     4.1391     2.4530     3.0556 
   H  56    4.1556     3.5501     3.2435     3.6763     1.9445     2.9499 
   H  57    5.9050     5.9850     5.3028     3.4017     2.6367     1.5278 
   H  58    5.1579     5.3483     4.6082     3.9640     2.8866     2.1652 
   H  59    4.3826     4.5763     3.8241     4.2855     2.9378     2.6462 
   H  60    3.8022     3.8309     3.1421     4.3462     2.7883     2.9531 
   H  61   10.1603     9.7470     9.3559     2.7883     4.3462     3.4641 
   H  62    9.8466     9.5548     9.0905     2.9379     4.2855     3.1424 
   H  63    7.9090     6.9049     6.9295     1.9418     2.3869     3.5240 
   H  64    8.6489     7.7126     7.6830     1.7732     2.8292     3.6063 
   H  65    8.2336     7.4348     7.2979     0.8983     2.2092     2.7563 
   H  66    5.1152     4.3723     4.1773     2.7987     1.1051     2.5028 
   H  67    6.0700     4.6859     5.0847     4.3956     3.4201     5.0509 
   H  68    4.4986     3.3037     3.4988     4.2642     2.7504     4.2315 
   H  69    8.8764     7.4769     7.8891     4.9399     4.9466     6.3850 
   H  70    9.2550     7.9085     8.2596     4.6687     4.9021     6.2410 
   H  71    6.0777     4.7271     5.0867     4.1874     3.2212     4.8521 
   H  72    8.5475     7.5694     7.5736     1.9527     2.8404     3.7382 
   H  73   10.7628     9.4682     9.7634     5.1828     5.8809     6.9706 
   H  74    8.9284     7.3957     7.9898     6.3704     6.0739     7.6261 
   H  75   10.1609     9.1868     9.1903     2.9796     4.3153     4.8592 
   H  76    6.1533     4.5977     5.2415     5.8062     4.7749     6.3978 
   H  77   11.1639    10.0286    10.1707     4.5169     5.6463     6.3968 
   H  78    7.6976     6.1086     6.8158     6.7258     6.0049     7.6315 
   H  79    1.4537     2.2160     2.2160     9.1335     7.4017     8.1290 
   H  80    2.2160     1.4538     2.2160     8.5526     6.8518     7.8843 
   H  81    0.6200     2.2160     1.4538     7.9529     6.2501     6.7299 
   H  82    2.2160     0.6200     1.4537     6.8283     5.1364     6.2410 
   H  83    1.4538     1.4538     0.6201     6.3646     4.6379     5.3408 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.9531     0.0000 
   H  45    2.6462     0.7970     0.0000 
   H  46    3.2390     3.4641     2.6671     0.0000 
   H  47    3.7808     4.2611     3.4641     0.7970     0.0000 
   H  48    1.3080     3.7809     3.2391     2.6463     2.9532     0.0000 
   H  49    1.1417     3.0298     2.4519     2.1561     2.6462     0.7971 
   H  50    3.0175     2.6761     1.8828     0.8251     1.6081     2.7751 
   H  51    2.8120     5.1825     4.5499     3.0556     2.9499     1.5277 
   H  52    2.0259     4.5499     3.9768     2.9499     3.0556     0.7846 
   H  53    4.0851     4.9563     4.1623     1.5279     0.7848     3.0557 
   H  54    4.1347     5.4479     4.6695     2.1652     1.5279     2.9499 
   H  55    2.9499     1.5278     2.1652     4.6694     5.4478     4.1347 
   H  56    3.0556     0.7847     1.5278     4.1622     4.9562     4.0851 
   H  57    0.7847     3.0556     2.9499     3.9768     4.5499     2.0259 
   H  58    1.5278     2.9499     3.0556     4.5499     5.1826     2.8121 
   H  59    2.1561     2.6463     2.9532     4.8694     5.5634     3.4641 
   H  60    2.6462     2.1561     2.6462     4.9110     5.6563     3.9238 
   H  61    3.9238     5.6563     4.9110     2.6462     2.1561     2.6462 
   H  62    3.4641     5.5634     4.8694     2.9532     2.6463     2.1561 
   H  63    4.2935     3.1077     2.4517     1.7448     2.2178     4.1207 
   H  64    4.4026     3.7773     3.0448     1.3368     1.5204     3.9640 
   H  65    3.5531     3.3424     2.5566     0.5129     1.0721     3.0901 
   H  66    2.8593     0.2224     0.5751     3.2420     4.0391     3.6289 
   H  67    5.5705     2.7948     2.9255     4.5053     5.1543     6.0654 
   H  68    4.5463     1.5985     2.1634     4.5860     5.3552     5.3562 
   H  69    7.1012     4.9977     4.7102     4.6994     4.9815     7.0978 
   H  70    6.9878     5.1251     4.7410     4.3632     4.5574     6.8660 
   H  71    5.3805     2.6351     2.7343     4.3010     4.9551     5.8614 
   H  72    4.5308     3.7051     3.0014     1.5673     1.8054     4.1612 
   H  73    7.7585     6.3710     5.8544     4.7309     4.6463     7.3731 
   H  74    8.2834     5.8142     5.7220     6.1986     6.5484     8.4500 
   H  75    5.6475     5.2962     4.5613     2.4085     2.0194     4.9534 
   H  76    6.8656     3.9713     4.2464     5.9022     6.5282     7.4416 
   H  77    7.1922     6.4406     5.7826     3.9703     3.6390     6.5620 
   H  78    8.1835     5.4039     5.5376     6.6931     7.1960     8.5966 
   H  79    7.8890     6.1553     6.9501     9.6124    10.4085     9.1576 
   H  80    7.8140     5.5414     6.3248     8.9636     9.7552     8.9913 
   H  81    6.3933     5.1222     5.8826     8.4763     9.2594     7.6902 
   H  82    6.2424     3.8235     4.6015     7.2350     8.0263     7.3658 
   H  83    5.1472     3.4433     4.2235     6.8624     7.6548     6.3907 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.1012     0.0000 
   H  51    2.1652     3.5435     0.0000 
   H  52    1.5278     3.2637     0.7970     0.0000 
   H  53    2.9499     2.3530     2.6462     2.9532     0.0000 
   H  54    3.0557     2.9702     2.1562     2.6463     0.7970     0.0000 
   H  55    3.5519     3.9640     5.6563     4.9110     6.0583     6.4173 
   H  56    3.4020     3.4017     5.5634     4.8694     5.6203     6.0583 
   H  57    1.9228     3.6763     3.4641     2.6671     4.8694     4.9111 
   H  58    2.6202     4.1391     4.2611     3.4641     5.5634     5.6564 
   H  59    3.1423     4.3462     4.9562     4.1621     6.0229     6.1969 
   H  60    3.4641     4.2854     5.4478     4.6694     6.1969     6.4651 
   H  61    2.9531     3.3874     1.5278     2.1652     1.5278     0.7847 
   H  62    2.6463     3.5854     0.7847     1.5278     2.1652     1.5279 
   H  63    3.4424     1.3471     4.7787     4.5783     2.9834     3.7457 
   H  64    3.4016     1.4158     4.3462     4.2854     2.2280     3.0175 
   H  65    2.5288     0.6950     3.5680     3.4416     1.8563     2.5688 
   H  66    2.8660     2.4538     5.0086     4.3912     4.7360     5.2329 
   H  67    5.2688     3.7611     7.1939     6.7441     5.9383     6.6551 
   H  68    4.5867     3.7611     6.7104     6.1141     6.1134     6.7100 
   H  69    6.3834     4.3278     7.7547     7.5766     5.6428     6.4398 
   H  70    6.1880     4.0948     7.4088     7.2909     5.1755     5.9696 
   H  71    5.0650     3.5538     6.9854     6.5377     5.7394     6.4529 
   H  72    3.5663     1.5156     4.6029     4.5149     2.5157     3.3053 
   H  73    6.8051     4.7425     7.5958     7.6478     5.0710     5.8110 
   H  74    7.6971     5.7292     9.2360     8.9914     7.2337     8.0300 
   H  75    4.5538     2.8322     4.8982     5.0711     2.2930     3.0093 
   H  76    6.6446     5.1693     8.6002     8.1352     7.3092     8.0405 
   H  77    6.1264     4.2566     6.4998     6.6909     3.8666     4.5252 
   H  78    7.8068     6.0679     9.6030     9.2322     7.9446     8.7219 
   H  79    8.6330     8.8314    10.6847     9.9108    11.0771    11.4906 
   H  80    8.3601     8.1476    10.5028     9.7719    10.4792    10.9893 
   H  81    7.2406     7.7451     9.2053     8.4171     9.8716    10.2059 
   H  82    6.7024     6.4186     8.8600     8.1501     8.7517     9.2695 
   H  83    5.8420     6.1030     7.9181     7.1550     8.3036     8.6984 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    2.6462     2.9531     0.0000 
   H  58    2.1561     2.6462     0.7970     0.0000 
   H  59    1.5279     2.1652     1.5277     0.7846     0.0000 
   H  60    0.7846     1.5278     2.1652     1.5278     0.7971     0.0000 
   H  61    6.4651     6.1968     4.6694     5.4478     6.0582     6.4172 
   H  62    6.1969     6.0229     4.1622     4.9563     5.6202     6.0582 
   H  63    4.6008     3.8924     4.8916     5.2512     5.3200     5.0924 
   H  64    5.2069     4.5535     5.0842     5.5539     5.7360     5.6144 
   H  65    4.6575     4.0822     4.2565     4.7700     5.0165     4.9772 
   H  66    1.6995     0.9881     3.0171     2.9701     2.7231     2.2851 
   H  67    4.0054     3.2440     5.8089     5.7442     5.3861     4.7689 
   H  68    2.3836     1.7082     4.5861     4.3482     3.8627     3.1672 
   H  69    6.4587     5.6617     7.5832     7.7651     7.6144     7.1491 
   H  70    6.6267     5.8340     7.5232     7.7709     7.6863     7.2794 
   H  71    3.8885     3.1168     5.6321     5.5846     5.2449     4.6443 
   H  72    5.1662     4.4873     5.1900     5.6263     5.7701     5.6088 
   H  73    7.8983     7.1257     8.3894     8.7577     8.7908     8.4845 
   H  74    7.1283     6.3525     8.6697     8.7309     8.4553     7.8801 
   H  75    6.7200     6.0726     6.3812     6.9257     7.1759     7.1032 
   H  76    4.9211     4.2442     7.0269     6.8642     6.4048     5.7057 
   H  77    7.9376     7.2247     7.9021     8.3956     8.5724     8.4095 
   H  78    6.4857     5.7735     8.4321     8.3449     7.9381     7.2677 
   H  79    5.0928     5.4572     7.3573     6.6116     5.8360     5.2428 
   H  80    4.8675     4.9796     7.4261     6.7714     5.9927     5.2651 
   H  81    3.8147     4.3554     5.7971     5.0238     4.2705     3.7797 
   H  82    3.3045     3.3020     5.9373     5.3570     4.6083     3.8295 
   H  83    2.2958     2.7022     4.6839     3.9947     3.2113     2.5223 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    4.3354     4.6959     0.0000 
   H  64    3.6763     4.1391     0.8768     0.0000 
   H  65    3.1112     3.4564     1.2400     0.8768     0.0000 
   H  66    5.4513     5.3729     2.9115     3.5660     3.1210     0.0000 
   H  67    7.1407     7.3314     3.0197     3.8880     4.0890     2.7973 
   H  68    7.0265     7.0268     3.6311     4.4684     4.3177     1.7288 
   H  69    7.1320     7.6004     2.9983     3.4652     4.1867     4.8953 
   H  70    6.6867     7.1994     2.7479     3.0686     3.8571     4.9980 
   H  71    6.9346     7.1229     2.8331     3.7046     3.8882     2.6271 
   H  72    3.9615     4.4145     0.6722     0.2878     1.0769     3.4997 
   H  73    6.5857     7.2262     3.5081     3.4119     4.2886     6.2122 
   H  74    8.7043     9.1359     4.4589     5.0281     5.6877     5.7658 
   H  75    3.7886     4.4582     2.2821     1.5191     2.1621     5.0851 
   H  76    8.5432     8.7425     4.3495     5.1959     5.4717     4.0227 
   H  77    5.3096     6.0200     3.3370     2.8437     3.6456     6.2474 
   H  78    9.3180     9.6331     4.9845     5.7251     6.2093     5.4179 
   H  79   11.5578    11.2685     9.0575     9.8397     9.4928     6.3776 
   H  80   11.1710    10.9967     8.1330     8.9696     8.7602     5.7571 
   H  81   10.1928     9.8344     8.1914     8.8983     8.4318     5.3367 
   H  82    9.4693     9.3234     6.4330     7.2592     7.0326     4.0368 
   H  83    8.7608     8.4829     6.4786     7.2048     6.7800     3.6625 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    1.7288     0.0000 
   H  69    2.8069     4.4553     0.0000 
   H  70    3.2237     4.7788     0.6581     0.0000 
   H  71    0.2088     1.6695     2.8059     3.1864     0.0000 
   H  72    3.6431     4.3019     3.1864     2.8060     3.4641     0.0000 
   H  73    4.8017     6.2648     2.2146     1.6200     4.7432     3.2401 
   H  74    3.1348     4.8507     1.6200     2.2145     3.2400     4.7432 
   H  75    5.0927     5.9091     3.8242     3.2401     4.9340     1.6200 
   H  76    1.4113     2.5429     3.2400     3.8242     1.6199     4.9340 
   H  77    5.5523     6.7297     3.4641     2.8059     5.4400     2.8059 
   H  78    2.6236     4.1033     2.8059     3.4641     2.8059     5.4400 
   H  79    6.8963     5.4987     9.6768    10.1200     6.9418     9.7139 
   H  80    5.6260     4.5027     8.3178     8.8159     5.7093     8.8043 
   H  81    6.5233     4.8977     9.3224     9.6747     6.5167     8.8145 
   H  82    4.1007     2.8052     6.8802     7.3243     4.1520     7.1022 
   H  83    4.8532     3.1881     7.6347     7.9662     4.8312     7.1101 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    3.4641     0.0000 
   H  75    2.8060     5.4400     0.0000 
   H  76    5.4400     2.8059     6.2700     0.0000 
   H  77    1.6200     4.9340     1.6200     6.4759     0.0000 
   H  78    4.9340     1.6200     6.4759     1.6200     6.2700     0.0000 
   H  79   11.6838     9.5047    11.3338     6.6997    12.2283     8.1217 
   H  80   10.4175     7.9754    10.4077     5.1977    11.1277     6.5209 
   H  81   11.1537     9.4433    10.4164     6.6886    11.4828     8.2518 
   H  82    8.8951     6.7764     8.7131     3.9777     9.5005     5.4921 
   H  83    9.4306     7.8564     8.7195     5.1744     9.7582     6.7798 

              H  79      H  80      H  81      H  82      H  83
              -------------------------------------------------------
   H  79    0.0000 
   H  80    1.7289     0.0000 
   H  81    1.7289     2.7974     0.0000 
   H  82    2.7974     1.7289     2.7974     0.0000 
   H  83    2.7974     2.7975     1.7289     1.7289     0.0000 



ATOMIC CHARGES
  Fe   1    0.0000000000
   P   2    0.0000000000
   P   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000
   H  46    0.0000000000
   H  47    0.0000000000
   H  48    0.0000000000
   H  49    0.0000000000
   H  50    0.0000000000
   H  51    0.0000000000
   H  52    0.0000000000
   H  53    0.0000000000
   H  54    0.0000000000
   H  55    0.0000000000
   H  56    0.0000000000
   H  57    0.0000000000
   H  58    0.0000000000
   H  59    0.0000000000
   H  60    0.0000000000
   H  61    0.0000000000
   H  62    0.0000000000
   H  63    0.0000000000
   H  64    0.0000000000
   H  65    0.0000000000
   H  66    0.0000000000
   H  67    0.0000000000
   H  68    0.0000000000
   H  69    0.0000000000
   H  70    0.0000000000
   H  71    0.0000000000
   H  72    0.0000000000
   H  73    0.0000000000
   H  74    0.0000000000
   H  75    0.0000000000
   H  76    0.0000000000
   H  77    0.0000000000
   H  78    0.0000000000
   H  79    0.0000000000
   H  80    0.0000000000
   H  81    0.0000000000
   H  82    0.0000000000
   H  83    0.0000000000


BOND ANGLES
   4    2    5   C3    P   C3    120.001
   4    2   10   C3    P   C3    120.001
   5    2   10   C3    P   C3    119.998
  19    3   23   C3    P  Car    149.999
  19    3   24   C3    P  Car     90.000
  23    3   24  Car    P  Car    120.001
   2    4    8    P   C3   C3    120.001
   2    4    9    P   C3   C3    120.002
   2    4   40    P   C3   HC     60.000
   8    4    9   C3   C3   C3    119.997
   8    4   40   C3   C3   HC     60.001
   9    4   40   C3   C3   HC    179.974
   2    5    6    P   C3   C3    119.997
   2    5    7    P   C3   C3    120.001
   2    5   41    P   C3   HC     60.001
   6    5    7   C3   C3   C3    120.002
   6    5   41   C3   C3   HC    179.974
   7    5   41   C3   C3   HC     60.000
   5    6   14   C3   C3   C3    119.997
   5    6   42   C3   C3   HC     79.998
   5    6   43   C3   C3   HC    159.999
  14    6   42   C3   C3   HC    160.005
  14    6   43   C3   C3   HC     80.004
  42    6   43   HC   C3   HC     80.001
   5    7   13   C3   C3   C3    120.001
   5    7   44   C3   C3   HC    160.004
   5    7   45   C3   C3   HC     80.003
  13    7   44   C3   C3   HC     79.995
  13    7   45   C3   C3   HC    159.995
  44    7   45   HC   C3   HC     80.000
   4    8   12   C3   C3   C3    119.997
   4    8   46   C3   C3   HC     79.995
   4    8   47   C3   C3   HC    159.995
  12    8   46   C3   C3   HC    160.008
  12    8   47   C3   C3   HC     80.008
  46    8   47   HC   C3   HC     80.000
   4    9   11   C3   C3   C3    119.998
   4    9   48   C3   C3   HC    160.003
   4    9   49   C3   C3   HC     79.993
  11    9   48   C3   C3   HC     79.999
  11    9   49   C3   C3   HC    160.009
  48    9   49   HC   C3   HC     80.010
   2   10   17    P   C3   C3    120.001
   2   10   18    P   C3   C3    120.005
   2   10   50    P   C3   HC     60.001
  17   10   18   C3   C3   C3    119.994
  17   10   50   C3   C3   HC    179.974
  18   10   50   C3   C3   HC     60.004
   9   11   15   C3   C3   C3    120.003
   9   11   51   C3   C3   HC    159.992
   9   11   52   C3   C3   HC     79.994
  15   11   51   C3   C3   HC     80.005
  15   11   52   C3   C3   HC    160.003
  51   11   52   HC   C3   HC     79.998
   8   12   15   C3   C3   C3    120.005
   8   12   53   C3   C3   HC     79.999
   8   12   54   C3   C3   HC    159.989
  15   12   53   C3   C3   HC    159.996
  15   12   54   C3   C3   HC     80.006
  53   12   54   HC   C3   HC     79.990
   7   13   16   C3   C3   C3    119.997
   7   13   55   C3   C3   HC    160.005
   7   13   56   C3   C3   HC     80.004
  16   13   55   C3   C3   HC     79.998
  16   13   56   C3   C3   HC    159.999
  55   13   56   HC   C3   HC     80.001
   6   14   16   C3   C3   C3    120.001
   6   14   57   C3   C3   HC     79.995
   6   14   58   C3   C3   HC    159.995
  16   14   57   C3   C3   HC    160.004
  16   14   58   C3   C3   HC     80.003
  57   14   58   HC   C3   HC     80.000
  11   15   12   C3   C3   C3    120.000
  11   15   61   C3   C3   HC    160.003
  11   15   62   C3   C3   HC     80.001
  12   15   61   C3   C3   HC     79.997
  12   15   62   C3   C3   HC    159.999
  61   15   62   HC   C3   HC     80.003
  13   16   14   C3   C3   C3    120.002
  13   16   59   C3   C3   HC    160.003
  13   16   60   C3   C3   HC     79.993
  14   16   59   C3   C3   HC     79.995
  14   16   60   C3   C3   HC    160.005
  59   16   60   HC   C3   HC     80.010
  10   17   19   C3   C3   C3    125.997
  10   17   20   C3   C3   C3    125.999
  19   17   20   C3   C3   C3    108.004
  10   18   63   C3   C3   HC     90.012
  10   18   64   C3   C3   HC    179.974
  10   18   65   C3   C3   HC     89.994
  63   18   64   HC   C3   HC     90.003
  63   18   65   HC   C3   HC    179.974
  64   18   65   HC   C3   HC     89.991
   3   19   17    P   C3   C3    126.005
   3   19   21    P   C3   C3    126.002
  17   19   21   C3   C3   C3    107.993
  17   20   22   C3   C3   C3    108.001
  17   20   66   C3   C3   HC    126.002
  22   20   66   C3   C3   HC    125.997
  19   21   22   C3   C3   C3    108.004
  19   21   67   C3   C3   HC    125.995
  22   21   67   C3   C3   HC    126.001
  20   22   21   C3   C3   C3    107.999
  20   22   68   C3   C3   HC    126.000
  21   22   68   C3   C3   HC    126.001
   3   23   26    P  Car  Car    120.001
   3   23   28    P  Car  Car    120.001
  26   23   28  Car  Car  Car    119.999
   3   24   25    P  Car  Car    119.999
   3   24   27    P  Car  Car    120.001
  25   24   27  Car  Car  Car    120.001
  24   25   30  Car  Car  Car    120.001
  24   25   69  Car  Car   HC    120.001
  30   25   69  Car  Car   HC    119.998
  23   26   29  Car  Car  Car    120.001
  23   26   70  Car  Car   HC    120.002
  29   26   70  Car  Car   HC    119.997
  24   27   32  Car  Car  Car    120.001
  24   27   71  Car  Car   HC    120.002
  32   27   71  Car  Car   HC    119.998
  23   28   31  Car  Car  Car    120.001
  23   28   72  Car  Car   HC    120.002
  31   28   72  Car  Car   HC    119.997
  26   29   33  Car  Car  Car    120.001
  26   29   73  Car  Car   HC    119.997
  33   29   73  Car  Car   HC    120.002
  25   30   34  Car  Car  Car    119.998
  25   30   74  Car  Car   HC    120.000
  34   30   74  Car  Car   HC    120.002
  28   31   33  Car  Car  Car    120.001
  28   31   75  Car  Car   HC    119.997
  33   31   75  Car  Car   HC    120.002
  27   32   34  Car  Car  Car    120.001
  27   32   76  Car  Car   HC    120.001
  34   32   76  Car  Car   HC    119.998
  29   33   31  Car  Car  Car    119.999
  29   33   77  Car  Car   HC    120.001
  31   33   77  Car  Car   HC    120.001
  30   34   32  Car  Car  Car    119.998
  30   34   78  Car  Car   HC    120.002
  32   34   78  Car  Car   HC    120.000
  36   35   37   C3   C3   C3    107.997
  36   35   79   C3   C3   HC    126.001
  37   35   79   C3   C3   HC    126.001
  35   36   38   C3   C3   C3    108.003
  35   36   80   C3   C3   HC    125.999
  38   36   80   C3   C3   HC    125.998
  35   37   39   C3   C3   C3    108.003
  35   37   81   C3   C3   HC    125.999
  39   37   81   C3   C3   HC    125.998
  36   38   39   C3   C3   C3    107.998
  36   38   82   C3   C3   HC    126.004
  39   38   82   C3   C3   HC    125.997
  37   39   38   C3   C3   C3    107.998
  37   39   83   C3   C3   HC    125.997
  38   39   83   C3   C3   HC    126.005


TORSION ANGLES
   5    2    4    8    179.974
   5    2    4    9      0.026
   5    2    4   40    179.974
  10    2    4    8      0.026
  10    2    4    9    179.974
  10    2    4   40      0.026
   4    2    5    6      0.026
   4    2    5    7    179.974
   4    2    5   41    179.974
  10    2    5    6    179.974
  10    2    5    7      0.026
  10    2    5   41      0.026
   4    2   10   17    179.974
   4    2   10   18      0.026
   4    2   10   50      0.026
   5    2   10   17      0.026
   5    2   10   18    179.974
   5    2   10   50    179.974
  23    3   19   17      0.026
  23    3   19   21    179.974
  24    3   19   17    179.974
  24    3   19   21      0.026
  19    3   23   26    179.974
  19    3   23   28      0.026
  24    3   23   26      0.026
  24    3   23   28    179.974
  19    3   24   25    179.974
  19    3   24   27      0.026
  23    3   24   25      0.026
  23    3   24   27    179.974
   2    4    8   12    179.974
   2    4    8   46      0.026
   2    4    8   47      0.026
   9    4    8   12      0.026
   9    4    8   46    179.974
   9    4    8   47    179.974
  40    4    8   12    179.974
  40    4    8   46      0.026
  40    4    8   47      0.026
   2    4    9   11    179.974
   2    4    9   48      0.026
   2    4    9   49      0.026
   8    4    9   11      0.026
   8    4    9   48    179.974
   8    4    9   49    179.974
  40    4    9   11      0.026
  40    4    9   48    179.974
  40    4    9   49    179.974
   2    5    6   14    179.974
   2    5    6   42      0.026
   2    5    6   43      0.026
   7    5    6   14      0.026
   7    5    6   42    179.974
   7    5    6   43    179.974
  41    5    6   14    179.974
  41    5    6   42      0.026
  41    5    6   43      0.026
   2    5    7   13    179.974
   2    5    7   44      0.026
   2    5    7   45      0.026
   6    5    7   13      0.026
   6    5    7   44    179.974
   6    5    7   45    179.974
  41    5    7   13    179.974
  41    5    7   44      0.026
  41    5    7   45      0.026
   5    6   14   16      0.026
   5    6   14   57    179.974
   5    6   14   58    179.974
  42    6   14   16    179.974
  42    6   14   57      0.026
  42    6   14   58      0.026
  43    6   14   16    179.974
  43    6   14   57      0.026
  43    6   14   58      0.026
   5    7   13   16      0.026
   5    7   13   55    179.974
   5    7   13   56    179.974
  44    7   13   16    179.974
  44    7   13   55      0.026
  44    7   13   56      0.026
  45    7   13   16    179.974
  45    7   13   55      0.026
  45    7   13   56      0.026
   4    8   12   15      0.026
   4    8   12   53    179.974
   4    8   12   54    179.974
  46    8   12   15    179.974
  46    8   12   53      0.026
  46    8   12   54      0.026
  47    8   12   15    179.974
  47    8   12   53      0.026
  47    8   12   54      0.026
   4    9   11   15      0.026
   4    9   11   51    179.974
   4    9   11   52    179.974
  48    9   11   15    179.974
  48    9   11   51      0.026
  48    9   11   52      0.026
  49    9   11   15    179.974
  49    9   11   51      0.026
  49    9   11   52      0.026
   2   10   17   19    179.974
   2   10   17   20      0.026
  18   10   17   19      0.026
  18   10   17   20    179.974
  50   10   17   19      0.026
  50   10   17   20    179.974
   2   10   18   63    179.974
   2   10   18   64      0.026
   2   10   18   65      0.026
  17   10   18   63      0.026
  17   10   18   64    179.974
  17   10   18   65    179.974
  50   10   18   63    179.974
  50   10   18   64      0.026
  50   10   18   65      0.026
   9   11   15   12      0.026
   9   11   15   61    179.974
   9   11   15   62    179.974
  51   11   15   12    179.974
  51   11   15   61      0.026
  51   11   15   62      0.026
  52   11   15   12    179.974
  52   11   15   61      0.026
  52   11   15   62      0.026
   8   12   15   11      0.026
   8   12   15   61    179.974
   8   12   15   62    179.974
  53   12   15   11    179.974
  53   12   15   61      0.026
  53   12   15   62      0.026
  54   12   15   11    179.974
  54   12   15   61      0.026
  54   12   15   62      0.026
   7   13   16   14      0.026
   7   13   16   59    179.974
   7   13   16   60    179.974
  55   13   16   14    179.974
  55   13   16   59      0.026
  55   13   16   60      0.026
  56   13   16   14    179.974
  56   13   16   59      0.026
  56   13   16   60      0.026
   6   14   16   13      0.026
   6   14   16   59    179.974
   6   14   16   60    179.974
  57   14   16   13    179.974
  57   14   16   59      0.026
  57   14   16   60      0.026
  58   14   16   13    179.974
  58   14   16   59      0.026
  58   14   16   60      0.026
  10   17   19    3      0.026
  10   17   19   21    179.974
  20   17   19    3    179.974
  20   17   19   21      0.026
  10   17   20   22    179.974
  10   17   20   66      0.026
  19   17   20   22      0.026
  19   17   20   66    179.974
   3   19   21   22    179.974
   3   19   21   67      0.026
  17   19   21   22      0.026
  17   19   21   67    179.974
  17   20   22   21      0.026
  17   20   22   68    179.974
  66   20   22   21    179.974
  66   20   22   68      0.026
  19   21   22   20      0.026
  19   21   22   68    179.974
  67   21   22   20    179.974
  67   21   22   68      0.026
   3   23   26   29    179.974
   3   23   26   70      0.026
  28   23   26   29      0.026
  28   23   26   70    179.974
   3   23   28   31    179.974
   3   23   28   72      0.026
  26   23   28   31      0.026
  26   23   28   72    179.974
   3   24   25   30    179.974
   3   24   25   69      0.026
  27   24   25   30      0.026
  27   24   25   69    179.974
   3   24   27   32    179.974
   3   24   27   71      0.026
  25   24   27   32      0.026
  25   24   27   71    179.974
  24   25   30   34      0.026
  24   25   30   74    179.974
  69   25   30   34    179.974
  69   25   30   74      0.026
  23   26   29   33      0.026
  23   26   29   73    179.974
  70   26   29   33    179.974
  70   26   29   73      0.026
  24   27   32   34      0.026
  24   27   32   76    179.974
  71   27   32   34    179.974
  71   27   32   76      0.026
  23   28   31   33      0.026
  23   28   31   75    179.974
  72   28   31   33    179.974
  72   28   31   75      0.026
  26   29   33   31      0.026
  26   29   33   77    179.974
  73   29   33   31    179.974
  73   29   33   77      0.026
  25   30   34   32      0.026
  25   30   34   78    179.974
  74   30   34   32    179.974
  74   30   34   78      0.026
  28   31   33   29      0.026
  28   31   33   77    179.974
  75   31   33   29    179.974
  75   31   33   77      0.026
  27   32   34   30      0.026
  27   32   34   78    179.974
  76   32   34   30    179.974
  76   32   34   78      0.026
  37   35   36   38      0.026
  37   35   36   80    179.974
  79   35   36   38    179.974
  79   35   36   80      0.026
  36   35   37   39      0.026
  36   35   37   81    179.974
  79   35   37   39    179.974
  79   35   37   81      0.026
  35   36   38   39      0.026
  35   36   38   82    179.974
  80   36   38   39    179.974
  80   36   38   82      0.026
  35   37   39   38      0.026
  35   37   39   83    179.974
  81   37   39   38    179.974
  81   37   39   83      0.026
  36   38   39   37      0.026
  36   38   39   83    179.974
  82   38   39   37    179.974
  82   38   39   83      0.026


CHIRAL ATOMS
  82   38   39   83      0.026
  82   38   39   83      0.026
  82   38   39   83      0.026