Accuracy

li(i)n3br (jeprol) r   4127 Li(I)N3Br (JEPROL) (Geo)

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    #  Species Formula
  4117 1-BromopropaneC3H7Br
  4118 2-BromopropaneC3H7Br
  4119 BromobenzeneC6H5Br
  4120 1-BromonaphthaleneC10H7Br
  4121 2-BromonaphthaleneC10H7Br
  4122 1-Bromo-dodecaneC12H25Br
  4123 1-Bromo-hexadecaneC16H33Br
  4124 Cyanogen bromide (Geo)CNBr
  4125 Cyanogen bromideCNBr
  4126 3-Bromo-3-methyldiazirineC2H3N2Br
  4127 Li(I)N3Br (JEPROL) (Geo) H15LiC15N3Br
  4128 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4129 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4130 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4131 (MeCN)7.Br(-)C14H21N7Br
  4132 Bromine oxideOBr
  4133 Hypobromous acidHOBr
  4134 Bromoketene (Geo)HC2OBr
  4135 Acetyl bromideC2H3OBr
  4136 Acetyl bromide (Geo)C2H3OBr
  4137 Benzoyl bromideC7H5OBr


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PM7
Li(I)N3Br (JEPROL)
 <Li-Br> <Li-N><N-Li-Br> GR=CCDC
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.42402500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.06878100 +1  113.1744280 +1    0.0000000 +0     2     1     0
  C     1.34999796 +1  115.6123645 +1  110.6010304 +1     3     2     1
  C     1.39954393 +1  122.4278392 +1 -133.9714098 +1     4     3     2
  C     1.39355117 +1  118.6968037 +1    0.1057803 +1     5     4     3
  C     1.39299998 +1  119.2257607 +1   -0.7087091 +1     6     5     4
  C     1.35123815 +1  110.3781580 +1 -138.0337204 +1     3     2     4
  N     2.42782815 +1   91.7472428 +1   98.6930279 +1     2     1     3
  C     1.34901919 +1  103.1057137 +1  -23.3976716 +1     9     2     1
  C     1.40331592 +1  122.4611602 +1  118.1236180 +1    10     9     2
  C     1.39026459 +1  118.7133997 +1    0.1761806 +1    11    10     9
  C     1.39635459 +1  119.2125632 +1    1.5803859 +1    12    11    10
  C     1.35122790 +1  108.8006146 +1  126.3507828 +1     9     2    10
  N     2.25317377 +1  101.2545661 +1   99.3858828 +1     2     1     9
  C     1.34732838 +1  113.7160791 +1   -0.0487443 +1    15     2     1
  C     1.40299840 +1  122.2664421 +1 -147.7042357 +1    16    15     2
  C     1.39052570 +1  118.8192005 +1   -0.7198584 +1    17    16    15
  C     1.39584739 +1  119.1675388 +1   -0.7784518 +1    18    17    16
  C     1.35057782 +1  120.0745140 +1 -149.0841409 +1    15     2    16
  H     1.09959089 +1  116.5470310 +1  179.5464187 +1     4     3     5
  H     1.08591670 +1  120.3547643 +1  179.3488224 +1     5     4     6
  H     1.08984554 +1  120.3732323 +1  179.8003929 +1     6     5     7
  H     1.08726300 +1  121.0066421 +1  179.6581777 +1     7     6     5
  H     1.10161986 +1  116.8123956 +1  -43.9833731 +1     8     3     2
  H     1.09886666 +1  116.6136546 +1  179.5229607 +1    10     9    11
  H     1.08809302 +1  119.9648387 +1 -177.7097986 +1    11    10    12
  H     1.08991147 +1  120.4983203 +1 -179.8218905 +1    12    11    13
  H     1.08466355 +1  120.8136358 +1  179.0158651 +1    13    12    11
  H     1.09524611 +1  116.0202773 +1   65.4390458 +1    14     9     2
  H     1.10552852 +1  117.0418993 +1 -179.8946464 +1    16    15    17
  H     1.08786590 +1  119.9774639 +1  179.5578326 +1    17    16    18
  H     1.08962705 +1  120.5405448 +1 -179.7642020 +1    18    17    19
  H     1.08511582 +1  120.7642858 +1 -178.9126015 +1    19    18    17
  H     1.09696711 +1  116.3464449 +1  -34.6702447 +1    20    15     2