Accuracy

Nd_(JIRHAT) r   6679 Neodymium complex, CCDC: JIRHAT (Geo)

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    #  Species Formula
  6669 Neodymium complex, CCDC: FAHFID (Geo)C48H40N3O13S4Nd
  6670 Neodymium complex, CCDC: ELENOY (Geo)C34H58ClNd
  6671 Neodymium complex, CCDC: WAGWIK (Geo)C18H28N2ClNd
  6672 Neodymium complex, CCDC: NUFPUZ (Geo)C26H28O2ClNd
  6673 Neodymium complex, CCDC: AGUVIH (Geo)C28H30O2ClNd
  6674 Neodymium complex, CCDC: BOKPEW (Geo)C22H42Si4Cl2Nd
  6675 Neodymium complex, CCDC: YODYEV (Geo)C30H16N4O6Cl9Nd
  6676 Neodymium complex, CCDC: WIPLUC (Geo)C23H33NSiINd
  6677 Neodymium complex, CCDC: TAZJEJ (Geo)C52H62Nd2
  6678 Neodymium complex, CCDC: PAPMIC (Geo)C36H54O2Nd2
  6679 Neodymium complex, CCDC: JIRHAT (Geo) C38H58N12O2Nd2
  6680 Neodymium complex, CCDC: GUQFIH (Geo)C28H42O4Nd2
  6681 Neodymium complex, CCDC: NIKLEY (Geo)C46H46O4Nd2
  6682 Neodymium complex, CCDC: XIFMAA (Geo)C48H36N6O14Nd2
  6683 Neodymium complex, CCDC: QQQCGM01 (Geo)C36H32N6O16Nd2
  6684 Neodymium complex, CCDC: MOCDOX (Geo)C44H54O2S2Nd2
  6685 Neodymium complex, CCDC: SUQSEC (Geo)C28H52O4Cl2Nd2
  6686 Samarium complex, CCDC: NUQYUT (Geo)C30H48N6Sm
  6687 Samarium complex, CCDC: XEPLAF (Geo)C40H32N8Sm
  6688 Samarium complex, CCDC: YUBPAM (Geo)C80H62N8Sm
  6689 Samarium complex, CCDC: HARNUJ (Geo)C30H44B2N12Sm


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PM7 SPARKLES
Neodymium complex, CCDC: JIRHAT
 <Nd-N2> <> <> <Nd-N4> <> <> <> <> <> <Nd-N6> <> <> <Nd-N7> <> <> <Nd-O8> GR=CCDC
 Nd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.39960041 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.37668606 +1  106.9915250 +1    0.0000000 +0     2     1     0
  N     2.42150016 +1  127.8763484 +1  -66.1994215 +1     1     2     3
  N     1.37659282 +1  104.6489486 +1   80.3477099 +1     4     1     2
  N     2.50940023 +1   87.9817207 +1  174.5679716 +1     1     2     3
  N     2.51120029 +1   96.6858837 +1   57.5216833 +1     1     2     3
  O     2.75749993 +1  154.5490246 +1  133.6613222 +1     1     2     3
  O     4.56060451 +1   56.4964631 +1   91.9429337 +1     1     2     3
  N     1.37358552 +1  120.6038378 +1  -85.3932022 +1     6     1     2
  N     1.37466685 +1  123.0179849 +1  110.9534980 +1     7     1     2
  N     3.86495710 +1  118.7492299 +1  -15.2713225 +1     8     1     2
  N     4.33122623 +1  104.8682422 +1  116.9379897 +1     9     1     2
  N     1.37561481 +1   37.9678479 +1  120.3962914 +1    13     9     1
  N     1.37331027 +1   89.7206091 +1 -106.8138741 +1    12     8     1
 Nd     3.05801484 +1   57.3133497 +1   77.4852665 +1    15    12     8
  C     1.39662449 +1  145.3269332 +1 -175.6243770 +1     2     1     3
  C     1.39552589 +1  109.2311267 +1  175.0781886 +1    17     2     1
  C     1.34831861 +1  108.9566614 +1 -176.8946416 +1     3     2     1
  C     1.47615581 +1  122.6617581 +1   -5.6804863 +1    17     2     1
  C     1.47781146 +1  122.9779997 +1  179.7133170 +1    19     3     2
  C     1.38865982 +1  131.1633908 +1   84.0549295 +1     6     1     2
  C     1.40224352 +1  109.6235532 +1 -170.2521942 +1    22     6     1
  C     1.38894496 +1  127.6067242 +1  -85.8774571 +1     7     1     2
  C     1.47625218 +1  123.4802238 +1    8.6681925 +1    22     6     1
  C     1.47374138 +1  122.9548080 +1   16.8816043 +1    24     7     1
  C     1.39435694 +1  147.1037892 +1 -111.1632208 +1     4     1     2
  C     1.39519386 +1  109.2715711 +1 -168.0703962 +1    27     4     1
  C     1.34918851 +1  108.9634180 +1  173.2436173 +1     5     4     1
  C     1.47802538 +1  122.5593409 +1   12.0680102 +1    27     4     1
  C     1.47720988 +1  122.9683249 +1  179.6851257 +1    29     5     4
  C     1.42900916 +1  114.4760654 +1   29.3931286 +1     9     1     2
  C     1.53245826 +1  108.0049653 +1 -108.6609610 +1    32     9     1
  C     1.54028962 +1  104.8607520 +1   -0.2814322 +1    33    32     9
  C     1.42803079 +1   84.0672264 +1  -79.4801213 +1     9     1     2
  H     1.06036615 +1  128.5006726 +1  179.4671044 +1    18    17     2
  H     1.09992647 +1  111.5869732 +1  165.8304395 +1    20    17     2
  H     1.10002911 +1  112.8779317 +1   45.2066258 +1    20    17     2
  H     1.10129034 +1  111.4324215 +1  -75.0266781 +1    20    17     2
  H     1.09953277 +1  111.2035288 +1 -117.5394164 +1    21    19     3
  H     1.10118946 +1  110.9286111 +1  122.8956253 +1    21    19     3
  H     1.10131099 +1  111.9002663 +1    3.0375024 +1    21    19     3
  H     1.06239274 +1  127.9194166 +1  179.8358614 +1    23    22     6
  H     1.10396624 +1  110.8536841 +1  173.0153015 +1    25    22     6
  H     1.10231208 +1  112.1270463 +1  -69.0834489 +1    25    22     6
  H     1.09968628 +1  112.9646099 +1   54.2495668 +1    25    22     6
  H     1.09977734 +1  111.6584162 +1  170.3891531 +1    26    24     7
  H     1.10594363 +1  112.5100566 +1   50.6814576 +1    26    24     7
  H     1.10798339 +1  112.1437171 +1  -70.3948549 +1    26    24     7
  H     1.06020532 +1  128.6385112 +1 -179.9099037 +1    28    27     4
  H     1.10199123 +1  110.9089989 +1 -169.6299440 +1    30    27     4
  H     1.10056318 +1  111.4427059 +1   72.1354971 +1    30    27     4
  H     1.09841258 +1  112.3564869 +1  -50.6082007 +1    30    27     4
  H     1.09950210 +1  111.4168785 +1  141.1701837 +1    31    29     5
  H     1.10079402 +1  111.9874846 +1   20.4087275 +1    31    29     5
  H     1.10174081 +1  110.7706557 +1  -99.2265983 +1    31    29     5
  H     1.10411185 +1  106.3742123 +1   12.2427603 +1    32     9     1
  H     1.10345184 +1  104.5489899 +1  129.7280793 +1    32     9     1
  H     1.10132005 +1  112.1029042 +1 -121.6232919 +1    33    32     9
  H     1.10675713 +1  110.5742691 +1  119.0570640 +1    33    32     9
  H     1.10239743 +1  111.6954448 +1  135.5768025 +1    34    33    32
  H     1.10243557 +1  111.2009142 +1 -105.1000488 +1    34    33    32
  H     1.09930868 +1  104.7230623 +1  -97.6959059 +1    35     9     1
  H     1.10646130 +1  107.1389443 +1   19.5986419 +1    35     9     1
  C     1.36934488 +1  108.5614869 +1  171.0994346 +1    10     6     1
  C     1.40550848 +1  109.4427882 +1 -162.8074753 +1    24     7     1
  C     1.44671289 +1  120.7054578 +1 -129.4709796 +1     8     1     2
  C     1.43917766 +1  126.8236511 +1   71.6257967 +1     8     1     2
  C     1.37023793 +1  108.4257011 +1  162.8773731 +1    11     7     1
  C     1.47604574 +1  123.6891759 +1 -179.2341352 +1    65    10     6
  H     1.06171254 +1  127.6790171 +1  178.8346198 +1    66    24     7
  C     1.52413292 +1  108.1015210 +1 -164.6455890 +1    67     8     1
  H     1.10294406 +1  104.7357028 +1   73.5890048 +1    67     8     1
  H     1.10544025 +1  104.7815427 +1  -43.8394418 +1    67     8     1
  C     1.53724904 +1  104.1290999 +1   17.7728835 +1    72    67     8
  H     1.10023027 +1  105.2006074 +1   24.2554167 +1    68     8     1
  H     1.10286883 +1  105.6215735 +1  -92.7532217 +1    68     8     1
  C     1.35494632 +1  108.5445504 +1  -95.3836787 +1    15    12     8
  C     1.38218727 +1   96.0034712 +1  144.6940620 +1    12     8     1
  C     1.38622983 +1  108.3560118 +1  105.9005258 +1    14    13     9
  C     1.35310199 +1  114.4254948 +1 -150.5218070 +1    13     9     1
  C     1.47683272 +1  122.9971624 +1 -176.4118455 +1    69    11     7
  H     1.10006065 +1  112.4962232 +1  -76.7454331 +1    70    65    10
  H     1.10320045 +1  113.5732688 +1   47.2185257 +1    70    65    10
  H     1.10393756 +1  110.8626742 +1  165.2321117 +1    70    65    10
  H     1.10212795 +1  112.3658381 +1  139.2251660 +1    72    67     8
  H     1.10803723 +1  111.1939509 +1 -101.2132812 +1    72    67     8
  H     1.10296653 +1  111.4855195 +1 -145.9154735 +1    75    72    67
  H     1.10438201 +1  111.0219348 +1   94.8740584 +1    75    72    67
  C     1.42791753 +1  109.3642736 +1   -0.5543532 +1    78    15    12
  C     1.47729603 +1  122.7210163 +1  179.3897668 +1    78    15    12
  C     1.47730577 +1  121.9415062 +1  -89.6441305 +1    79    12     8
  C     1.39876354 +1  108.8998014 +1    0.3262253 +1    80    14    13
  C     1.47646807 +1  121.5632816 +1 -179.0293195 +1    80    14    13
  C     1.47690659 +1  123.0111239 +1  139.0418419 +1    81    13     9
  H     1.10413767 +1  110.5547140 +1  155.9544044 +1    82    69    11
  H     1.10430130 +1  112.7833913 +1   38.5971169 +1    82    69    11
  H     1.09784722 +1  112.6685893 +1  -85.9556604 +1    82    69    11
  H     1.06076892 +1  126.9635868 +1 -179.1393262 +1    90    78    15
  H     1.09976040 +1  111.7005610 +1 -172.0423065 +1    91    78    15
  H     1.10100298 +1  111.6659545 +1  -51.2798531 +1    91    78    15
  H     1.10213513 +1  111.0338003 +1   68.0461365 +1    91    78    15
  H     1.10111368 +1  111.3769561 +1  159.4827783 +1    92    79    12
  H     1.10345578 +1  110.8343910 +1  -81.8515532 +1    92    79    12
  H     1.09835573 +1  112.9017928 +1   38.9222470 +1    92    79    12
  H     1.06103235 +1  128.4040201 +1  179.6805096 +1    93    80    14
  H     1.10082999 +1  111.3259608 +1  169.2745509 +1    94    80    14
  H     1.09927815 +1  111.8694778 +1  -71.4859690 +1    94    80    14
  H     1.10432704 +1  111.8372911 +1   50.1230307 +1    94    80    14
  H     1.10042279 +1  111.4069231 +1  146.7262631 +1    95    81    13
  H     1.10197813 +1  110.8777215 +1  -93.7144020 +1    95    81    13
  H     1.10047044 +1  112.0322230 +1   26.2275085 +1    95    81    13