ed@ed Team Member :
Date : 30/8/15
Job Name : DMABN_rh1
Empirical Formula : H10 C9 N2
Structure Type : rhn

r-factors

RG16.38%
RD10.27%

Independent parameters

ParameterValuee.s.d.Original
p1 par11.41518.001791.40930
p2 par2.01523.00805.02350
p3 par3.01380.00479.01300
p4 par4.04466.00665.02660
p5 par5.05459.01262.06960
p6 par6.00960.01207.02500
p7 par71.17512.008121.16200
p8 par81.08421.006661.09000
p9 par9123.836181.75559118.50000
p10 par104.8886710.2977216.40000
p11 par11117.22920.37480117.50000
p12 par12118.47717.63313118.60000
p13 par13119.03281.29107119.00000
p14 par14110.78612.68137110.80000

Dependent parameters

ParameterValuee.s.d.
d1 c11n121.17512.00812
d2 c10n131.40104.01047
d3 c5n111.44923.00919
d4 c5c61.39806.00429
d5 c6c81.38972.00643
d6 c10c81.41186.00396
d7 c15n131.45882.00638
d8 c14n131.45882.00638
d9 c15n13c10117.97076.81952

Amplitudes of vibration

AmplitudeDistance (ra) (Å)e.s.d. (Å)Distance (rh) (Å)e.s.d. (Å)u-Value (Å)e.s.d. (Å)Mult.k-Value (Å)Anharmonicity (Å-1)AreaOrig. u-Value (Å)
u192 C(15)...H(18)1.0676.00671.0842.0067.0913Tied to u11.00-.0089.000015.7.0749
u188 C(14)...H(20)1.0676.00671.0842.0067.0913Tied to u11.00-.0089.000015.7.0749
u91 C(6)...H(7)1.0692.00671.0732.0067.0919Tied to u11.00.0039.000015.7.0754
u40 C(3)...H(4)1.0693.00671.0732.0067.0919Tied to u11.00.0040.000015.7.0754
u120 C(8)-H(9)1.0708.00671.0732.0067.0914Tied to u11.00.00542.000015.7.0750
u1 H(1)-C(2)1.0709.0067.0067.0067.0914.01491.00.00552.000015.7.0750
u189 C(14)...H(21)1.0764.00671.0842.0067.0941Tied to u11.00.0004.000015.6.0772
u191 C(15)...H(17)1.0765.00671.0842.0067.0940Tied to u11.00.0004.000015.6.0771
u187 C(14)...H(19)1.0991.00671.0842.0067.0981Tied to u11.00.0238.000015.3.0805
u190 C(15)...H(16)1.0991.00671.0842.0067.0981Tied to u11.00.0238.000015.3.0805
u156 C(11)...N(12)1.1752.0081.0081.0081.0342.00381.00.0011.0000100.0.0337
u147 C(10)...N(13)1.3683.0105.0105.0105.0414.00311.00-.0315.000085.9.0436
u92 C(6)...C(8)1.3872.00641.3897.0064.0425Tied to u1471.00-.0012.000072.6.0448
u21 C(2)...C(3)1.3875.00641.3897.0064.0425Tied to u1471.00-.0009.000072.6.0448
u75 C(5)...C(6)1.4007.00431.3981.0043.0437Tied to u1471.00.0040.000071.9.0461
u41 C(3)...C(5)1.4007.00431.3981.0043.0437Tied to u1471.00.0040.000071.9.0461
u28 C(2)...C(10)1.4148.00401.4119.0040.0446Tied to u1471.00.0043.000071.2.0470
u121 C(8)-C(10)1.4149.00401.4119.0040.0446Tied to u1471.00.00442.000071.2.0470
u80 C(5)...C(11)1.4482.00921.4492.0092.0440Tied to u1471.00.0003.000069.6.0464
u176 N(13)...C(15)1.4533.00641.4588.0064.0294Tied to u1471.00-.0049.000080.9.0310
u175 N(13)...C(14)1.4534.00641.4588.0064.0295Tied to u1471.00-.0048.000080.9.0311
u201 H(17)...H(18)1.7054.01371.7557.0137.1346(fixed)1.00-.0399.00001.6.1346
u210 H(20)...H(21)1.7055.01371.7557.0137.1346(fixed)1.00-.0398.00001.6.1346
u208 H(19)...H(20)1.7391.01371.7557.0137.1222(fixed)1.00-.0081.00001.6.1222
u197 H(16)...H(18)1.7392.01371.7557.0137.1222(fixed)1.00-.0080.00001.6.1222
u196 H(16)...H(17)1.7897.01371.7557.0137.1144(fixed)1.00.0415.00001.6.1144
u209 H(19)...H(21)1.7897.01371.7557.0137.1144(fixed)1.00.0415.00001.6.1144
u198 H(16)...H(19)1.8369.02324.2074.0232.9870(fixed)1.00-2.1390.00001.5.9870
u181 N(13)...H(20)2.0299.0109.0109.0109.0419.00351.00-.0731.00009.6.0393
u179 N(13)...H(18)2.0299.01092.1039.0109.0417Tied to u1811.00-.0731.00009.6.0391
u139 H(9)...H(16)2.0836.03781.5805.0378.5166(fixed)1.00.6719.00001.3.5166
u18 H(1)...H(19)2.0908.03781.5805.0378.5158(fixed)1.00.6786.00001.3.5158
u178 N(13)...H(17)2.1015.01092.1039.0109.1079Tied to u1811.00.0032.00009.3.1012
u182 N(13)...H(21)2.1020.01092.1039.0109.1079Tied to u1811.00.0037.00009.3.1012
u58 H(4)...C(5)2.1250.00752.1360.0075.1059Tied to u1811.00-.0058.00007.9.0993
u106 H(7)...C(8)2.1271.01032.1393.0103.1056Tied to u1811.00-.0070.00007.9.0990
u76 C(5)...H(7)2.1321.00752.1360.0075.1059Tied to u1811.00.0013.00007.9.0993
u22 C(2)...H(4)2.1323.01032.1393.0103.1056Tied to u1811.00-.0018.00007.9.0990
u133 H(9)...C(10)2.1352.00732.1484.0073.1062Tied to u1811.00-.0080.00007.9.0996
u9 H(1)-C(10)2.1393.00732.1484.0073.1062Tied to u1811.00-.00392.30007.8.0996
u2 H(1)-C(3)2.1408.00942.1361.0094.1048Tied to u1811.00.00982.00007.8.0983
u93 C(6)...H(9)2.1423.00942.1361.0094.1048Tied to u1811.00.0113.00007.8.0983
u180 N(13)...H(19)2.1581.01092.1039.0109.1470Tied to u1811.00.0645.00009.1.1379
u177 N(13)...H(16)2.1584.01092.1039.0109.1470Tied to u1811.00.0648.00009.1.1379
u153 C(10)...H(19)2.2105.02352.5130.0235.4101Tied to u1811.00-.2356.00007.6.3845
u150 C(10)...H(16)2.2142.02352.5130.0235.4101Tied to u1811.00-.2319.00007.6.3844
u37 C(2)...H(19)2.2752.03392.2933.0339.5067Tied to u1811.00.0939.00007.4.4754
u127 C(8)...H(16)2.2773.03392.2933.0339.5061Tied to u1811.00.0957.00007.4.4749
u42 C(3)...C(6)2.4065.01062.4027.0106.0552Tied to u1241.00.0051.000041.9.0579
u124 C(8)-N(13)2.4176.0090.0090.0090.0563.00351.00-.03402.100048.6.0591
u31 C(2)...N(13)2.4197.00902.4529.0090.0563Tied to u1241.00-.0319.000048.6.0591
u77 C(5)...C(8)2.4227.00812.4254.0081.0547Tied to u1241.00-.0015.000041.6.0574
u23 C(2)...C(5)2.4255.00812.4254.0081.0547Tied to u1241.00.0013.000041.5.0574
u26 C(2)...C(8)2.4255.00812.4106.0081.0570Tied to u1241.00.0163.000041.5.0598
u46 C(3)...C(10)2.4274.00672.4411.0067.0546Tied to u1241.00-.0125.000041.5.0573
u94 C(6)...C(10)2.4298.00672.4411.0067.0546Tied to u1241.00-.0101.000041.5.0573
u107 H(7)...H(9)2.4663.01462.4595.0146.1619(fixed)1.00.0175.00001.1.1619
u95 C(6)...C(11)2.4683.00912.4754.0091.0684Tied to u1241.00-.0052.000040.8.0717
u138 H(9)...C(15)2.4687.02082.4446.0208.1749Tied to u1241.00.0366.00006.8.1835
u3 H(1)-H(4)2.4713.01462.4595.0146.1619(fixed)1.00.02252.00001.1.1619
u47 C(3)...C(11)2.4722.00912.4754.0091.0684Tied to u1241.00-.0013.000040.7.0717
u13 H(1)...C(14)2.4791.02082.4446.0208.1742Tied to u1241.00.0469.00006.8.1827
u148 C(10)...C(14)2.4877.01352.4512.0135.0691Tied to u1241.00.0385.000040.5.0725
u149 C(10)...C(15)2.4892.01352.4512.0135.0691Tied to u1241.00.0400.000040.5.0725
u141 H(9)...H(18)2.5026.08703.1006.0870.3684(fixed)1.00-.5542.00001.1.3684
u19 H(1)...H(20)2.5127.08703.1006.0870.3672(fixed)1.00-.5444.00001.1.3672
u81 C(5)...N(12)2.6132.01062.6243.0106.0483Tied to u1241.00-.0103.000045.0.0507
u183 C(14)...C(15)2.6219.02262.5742.0226.0745Tied to u1241.00.0499.000038.4.0781
u184 C(14)...H(16)2.6261.01773.4650.0177.3744Tied to u1241.00-.7984.00006.4.3928
u193 C(15)...H(19)2.6266.01773.4650.0177.3754Tied to u1241.00-.7977.00006.4.3937
u136 H(9)...N(13)2.6275.00932.6748.0093.1264Tied to u1241.00-.0413.00007.5.1326
u12 H(1)...N(13)2.6378.00932.6748.0093.1264Tied to u1241.00-.0310.00007.4.1326
u64 H(4)...C(11)2.6624.01072.6778.0107.1430Tied to u1241.00-.0077.00006.3.1500
u109 H(7)...C(11)2.6675.01072.6778.0107.1430Tied to u1241.00-.0026.00006.3.1500
u44 C(3)...C(8)2.7816.0064.0064.0064.0675.00911.00.0042.000036.2.0671
u24 C(2)...C(6)2.7860.00642.7791.0064.0675Tied to u441.00.0086.000036.2.0671
u79 C(5)...C(10)2.8213.00982.8401.0098.0650Tied to u441.00-.0173.000035.7.0646
u204 H(17)...H(21)2.8377.04722.7760.0472.3178(fixed)1.00.0981.00001.0.3178
u126 C(8)...C(15)2.8648.01842.8223.0184.1083Tied to u441.00.0466.000035.2.1077
u32 C(2)...C(14)2.8659.01842.8223.0184.1084Tied to u441.00.0477.000035.1.1078
u185 C(14)...H(17)2.8936.03082.8847.0308.2187Tied to u441.00.0255.00005.8.2175
u195 C(15)...H(21)2.8948.03082.8847.0308.2163Tied to u441.00.0264.00005.8.2151
u200 H(16)...H(21)3.1166.02913.8421.0291.4093(fixed)1.00-.6819.0000.9.4093
u202 H(17)...H(19)3.1177.02913.8421.0291.4119(fixed)1.00-.6803.0000.9.4119
u140 H(9)...H(17)3.1700.08203.1771.0820.2213(fixed)1.00.0083.0000.9.2213
u20 H(1)...H(21)3.1802.08203.1771.0820.2204(fixed)1.00.0183.0000.9.2204
u155 C(10)...H(21)3.1841.0649.0649.0649.1100.00951.00-.0168.00005.3.1055
u151 C(10)...H(17)3.1847.06493.2047.0649.1103Tied to u1551.00-.0162.00005.3.1058
u130 C(8)...H(19)3.2826.02243.9244.0224.5086Tied to u1551.00-.5759.00005.1.4877
u34 C(2)...H(16)3.2867.02243.9244.0224.5091Tied to u1551.00-.5717.00005.1.4883
u59 H(4)...C(6)3.3629.01123.3737.0112.0999Tied to u1551.00-.0078.00005.0.0958
u43 C(3)...H(7)3.3672.01123.3737.0112.0999Tied to u1551.00-.0035.00005.0.0958
u27 C(2)...H(9)3.3816.00993.3856.0099.1008Tied to u1551.00-.0010.00005.0.0967
u7 H(1)-C(8)3.3841.00993.3856.0099.1008Tied to u1551.00.00152.10005.0.0967
u108 H(7)...C(10)3.3909.01003.4108.0100.1003Tied to u1551.00-.0170.00005.0.0962
u78 C(5)...H(9)3.3917.01023.3933.0102.0998Tied to u1551.00.0013.00005.0.0957
u4 H(1)-C(5)3.3924.01023.3933.0102.0998Tied to u1551.00.00202.00004.9.0957
u63 H(4)...C(10)3.3925.01003.4108.0100.1003Tied to u1551.00-.0154.00004.9.0962
u55 C(3)...H(19)3.4374.0326.0326.0326.5402.03431.00-.0960.00004.9.5367
u100 C(6)...H(16)3.4379.03263.6141.0326.5397Tied to u551.00-.0956.00004.9.5362
u154 C(10)...H(20)3.4613.07863.1386.0786.3965Tied to u551.00.3728.00004.9.3939
u152 C(10)...H(18)3.4621.07863.1386.0786.3967Tied to u551.00.3736.00004.8.3941
u65 H(4)...N(12)3.4879.01323.5170.0132.2067Tied to u971.00-.0169.00005.6.2103
u110 H(7)...N(12)3.4899.01323.5170.0132.2067Tied to u971.00-.0149.00005.6.2103
u129 C(8)...H(18)3.5241.10393.5179.1039.4339Tied to u971.00.0597.00004.8.4415
u96 C(6)...N(12)3.5252.01103.5489.0110.1041Tied to u971.00-.0207.000033.3.1059
u38 C(2)...H(20)3.5262.10393.5179.1039.4333Tied to u971.00.0617.00004.8.4407
u48 C(3)...N(12)3.5310.01103.5489.0110.1041Tied to u971.00-.0149.000033.3.1059
u128 C(8)...H(17)3.5943.09043.6076.0904.1372Tied to u971.00-.0081.00004.7.1396
u39 C(2)...H(21)3.5956.09043.6076.0904.1363Tied to u971.00-.0068.00004.7.1387
u97 C(6)-N(13)3.6754.0092.0092.0092.0607.00521.00-.04872.300032.0.0618
u49 C(3)...N(13)3.6754.00923.7251.0092.0607Tied to u971.00-.0487.000032.0.0618
u122 C(8)-C(11)3.7381.01123.7528.0112.0680Tied to u971.00-.01352.100026.9.0692
u29 C(2)...C(11)3.7425.01123.7528.0112.0680Tied to u971.00-.0091.000026.9.0692
u142 H(9)...H(19)3.7553.01904.5270.0190.4707(fixed)1.00-.7228.0000.7.4707
u15 H(1)...H(16)3.7658.01904.5270.0190.4718(fixed)1.00-.7121.0000.7.4718
u194 C(15)...H(20)3.7766.03122.8847.0312.4222Tied to u971.00.9537.00004.4.4294
u186 C(14)...H(18)3.7778.03122.8847.0312.4219Tied to u971.00.9548.00004.4.4293
u125 C(8)-C(14)3.7998.01073.7644.0107.0829Tied to u971.00.03722.300026.5.0843
u33 C(2)...C(15)3.8019.01073.7644.0107.0837Tied to u971.00.0394.000026.5.0851
u61 H(4)...C(8)3.8436.00923.8523.0092.0960Tied to u971.00-.0063.00004.4.0977
u45 C(3)...H(9)3.8445.00923.8523.0092.0957Tied to u971.00-.0054.00004.4.0973
u25 C(2)...H(7)3.8479.00923.8523.0092.0960Tied to u971.00-.0020.00004.4.0977
u5 H(1)-C(6)3.8489.00923.8523.0092.0957Tied to u971.00-.00102.00004.4.0973
u203 H(17)...H(20)3.9279.03893.2846.0389.4867(fixed)1.00.7155.0000.7.4867
u207 H(18)...H(21)3.9317.03893.2846.0389.4859(fixed)1.00.7190.0000.7.4859
u199 H(16)...H(20)3.9435.02883.8421.0288.2026(fixed)1.00.1121.0000.7.2026
u205 H(18)...H(19)3.9444.02883.8421.0288.2029(fixed)1.00.1130.0000.7.2029
u114 H(7)...H(16)4.0468.03364.0397.0336.5309(fixed)1.00.0769.0000.7.5309
u72 H(4)...H(19)4.0568.03364.0397.0336.5316(fixed)1.00.0871.0000.7.5316
u137 H(9)...C(14)4.1199.01074.1214.0107.1615Tied to u821.00.0048.00004.1.1507
u14 H(1)...C(15)4.1297.01074.1214.0107.1624Tied to u821.00.0147.00004.1.1516
u103 C(6)...H(19)4.1361.02654.8136.0265.6211Tied to u821.00-.5974.00004.1.5796
u52 C(3)...H(16)4.1367.02664.8136.0266.6216Tied to u821.00-.5967.00004.1.5801
u82 C(5)...N(13)4.1833.0105.0105.0105.0705.00571.00-.0566.000028.1.0658
u88 C(5)...H(19)4.2237.02994.7106.0299.6317Tied to u821.00-.4022.00004.0.5897
u85 C(5)...H(16)4.2243.02994.7106.0299.6317Tied to u821.00-.4016.00004.0.5897
u60 H(4)...H(7)4.2352.01494.2577.0149.1303(fixed)1.00-.0185.0000.7.1303
u99 C(6)-C(15)4.2491.01694.2115.0169.1182Tied to u821.00.04092.100023.7.1103
u50 C(3)...C(14)4.2506.01694.2115.0169.1183Tied to u821.00.0424.000023.7.1104
u8 H(1)-H(9)4.2507.01454.2772.0145.1304(fixed)1.00-.02252.1000.7.1304
u145 C(10)...C(11)4.2596.01224.2893.0122.0749Tied to u821.00-.0284.000023.6.0699
u132 C(8)...H(21)4.3992.06894.4392.0689.1420Tied to u821.00-.0354.00003.8.1325
u35 C(2)...H(17)4.4007.06894.4392.0689.1428Tied to u821.00-.0339.00003.8.1333
u111 H(7)...N(13)4.5324.0123.0123.0123.1073.00961.00-.0547.00004.3.1073
u66 H(4)...N(13)4.5391.01234.5896.0123.1073Tied to u1111.00-.0480.00004.3.1073
u134 H(9)...C(11)4.5998.01284.6099.0128.1145Tied to u1111.00-.0072.00003.6.1145
u10 H(1)...C(11)4.6022.01284.6099.0128.1145Tied to u1111.00-.0048.00003.6.1145
u144 H(9)...H(21)4.6171.04894.6869.0489.2073(fixed)1.00-.0607.0000.6.2073
u16 H(1)...H(17)4.6268.04894.6869.0489.2081(fixed)1.00-.0509.0000.6.2081
u206 H(18)...H(20)4.8367.05282.7760.05281.0166(fixed)1.002.4330.0000.61.0166
u123 C(8)-N(12)4.8446.0126.0126.0126.1038.00851.00-.03352.100024.3.0924
u30 C(2)...N(12)4.8504.01264.8803.0126.1038Tied to u1231.00-.0277.000024.2.0924
u113 H(7)...C(15)4.8545.02064.8246.0206.1825Tied to u1231.00.0368.00003.5.1624
u67 H(4)...C(14)4.8658.02064.8246.0206.1824Tied to u1231.00.0481.00003.5.1623
u62 H(4)...H(9)4.9042.01474.9254.0147.1208(fixed)1.00-.0183.0000.6.1208
u6 H(1)-H(7)4.9085.01474.9254.0147.1208(fixed)1.00-.01402.1000.6.1208
u51 C(3)...C(15)4.9230.01204.8910.0120.0973Tied to u1231.00.0339.000020.5.0866
u98 C(6)-C(14)4.9241.01204.8910.0120.0968Tied to u1231.00.03502.300020.5.0861
u101 C(6)...H(17)4.9396.10594.9734.1059.1589Tied to u1231.00-.0287.00003.4.1414
u57 C(3)...H(21)4.9411.10594.9734.1059.1571Tied to u1231.00-.0273.00003.4.1398
u131 C(8)...H(20)5.0321.08784.3666.0878.5894Tied to u1231.00.7451.00003.3.5244
u36 C(2)...H(18)5.0334.08784.3666.0878.5887Tied to u1231.00.7462.00003.3.5239
u102 C(6)...H(18)5.0523.12484.8662.1248.6375Tied to u1231.00.2696.00003.3.5671
u56 C(3)...H(20)5.0563.12484.8662.1248.6367Tied to u1231.00.2734.00003.3.5665
u117 H(7)-H(19)5.0589.02665.8509.0266.6141(fixed)1.00-.72752.0000.6.6141
u69 H(4)...H(16)5.0634.02665.8509.0266.6150(fixed)1.00-.7228.0000.6.6150
u84 C(5)...C(15)5.1229.01395.0910.0139.1111Tied to u1231.00.0343.000019.7.0989
u83 C(5)...C(14)5.1242.01395.0910.0139.1111Tied to u1231.00.0356.000019.7.0989
u143 H(9)...H(20)5.3997.06514.6354.0651.5084(fixed)1.00.8201.0000.5.5084
u17 H(1)...H(18)5.4083.06514.6354.0651.5076(fixed)1.00.8285.0000.5.5076
u146 C(10)...N(12)5.4144.01345.4644.0134.0740(fixed)1.00-.0490.000021.7.0740
u116 H(7)...H(18)5.4709.12785.4431.1278.5672(fixed)1.00.0869.0000.5.5672
u73 H(4)...H(20)5.4850.12775.4431.1277.5663(fixed)1.00.1008.0000.5.5663
u115 H(7)...H(17)5.5201.11115.5537.1111.1942(fixed)1.00-.0268.0000.5.1942
u74 H(4)...H(21)5.5313.11115.5537.1111.1927(fixed)1.00-.0157.0000.5.1927
u160 C(11)...H(16)5.5437.03176.0420.0317.6130Tied to u1571.00-.4361.00003.0.6181
u163 C(11)...H(19)5.5455.03176.0420.0317.6130Tied to u1571.00-.4343.00003.0.6180
u53 C(3)...H(17)5.5505.09015.6040.0901.1278Tied to u1571.00-.0506.00003.0.1289
u105 C(6)...H(21)5.5514.09015.6040.0901.1265Tied to u1571.00-.0497.00003.0.1276
u157 C(11)...N(13)5.6195.0108.0108.0108.0700.00661.00-.0700.000020.9.0706
u135 H(9)...N(12)5.6465.01435.6771.0143.1485Tied to u1571.00-.0268.00003.5.1497
u11 H(1)...N(12)5.6507.01435.6771.0143.1485Tied to u1571.00-.0226.00003.5.1497
u86 C(5)...H(17)5.7924.10615.8448.1061.1276Tied to u1571.00-.0496.00002.9.1287
u90 C(5)...H(21)5.7936.10615.8448.1061.1259Tied to u1571.00-.0484.00002.9.1270
u112 H(7)...C(14)5.8715.01395.8512.0139.1191Tied to u1571.00.0227.00002.9.1201
u68 H(4)...C(15)5.8757.01395.8512.0139.1197Tied to u1571.00.0270.00002.9.1207
u54 C(3)...H(18)6.2187.11295.5090.1129.6136Tied to u1571.00.7780.00002.7.6189
u104 C(6)...H(20)6.2217.11295.5090.1129.6141Tied to u1571.00.7811.00002.7.6194
u87 C(5)...H(18)6.2485.12795.7352.1279.6330Tied to u1571.00.5832.00002.7.6385
u89 C(5)...H(20)6.2521.12795.7352.1279.6330Tied to u1571.00.5868.00002.7.6385
u119 H(7)-H(21)6.4617.08896.5317.0889.1655(fixed)1.00-.06582.0000.4.1655
u70 H(4)...H(17)6.4675.08896.5317.0889.1667(fixed)1.00-.0599.0000.4.1667
u159 C(11)...C(15)6.5231.0158.0158.0158.1101.00921.00.0215.000015.4.1093
u158 C(11)...C(14)6.5260.01586.5034.0158.1101Tied to u1591.00.0244.000015.4.1093
u169 N(12)...H(16)6.6303.03297.1553.0329.6331Tied to u1661.00-.4690.00003.0.6332
u172 N(12)...H(19)6.6341.03297.1553.0329.6325Tied to u1661.00-.4653.00003.0.6330
u166 N(12)...N(13)6.7707.0127.0127.0127.0743.00671.00-.0939.000020.3.0743
u161 C(11)...H(17)7.1793.1149.1149.1149.1386.00971.00-.0685.00002.3.1379
u165 C(11)...H(21)7.1817.11497.2504.1149.1363Tied to u1611.00-.0661.00002.3.1356
u118 H(7)-H(20)7.2641.11266.4379.1126.6522(fixed)1.00.89232.0000.4.6522
u71 H(4)...H(18)7.2655.11266.4379.1126.6514(fixed)1.00.8935.0000.4.6514
u168 N(12)...C(15)7.6535.0178.0178.0178.1250.00931.00-.0033.000015.4.1226
u167 N(12)...C(14)7.6577.01787.6588.0178.1250Tied to u1681.00.0009.000015.3.1226
u162 C(11)...H(18)7.6637.13777.1320.1377.7008Tied to u1681.00.6005.00002.2.6874
u164 C(11)...H(20)7.6696.13777.1320.1377.7012Tied to u1681.00.6065.00002.2.6875
u170 N(12)...H(17)8.3008.1197.1197.1197.1484.01451.00-.0977.00002.4.1474
u174 N(12)...H(21)8.3041.11968.4011.1196.1460Tied to u1701.00-.0944.00002.4.1450
u171 N(12)...H(18)8.8040.1432.1432.1432.7173.06801.00.5883.00002.2.7172
u173 N(12)...H(20)8.8120.14328.2779.1432.7176Tied to u1711.00.5963.00002.2.7175

Amplitude Constraints

u147 = 1.4019u175
u147 = 1.4065u176
u147 = .9397u80
u147 = .9277u121
u147 = .9277u28
u147 = .9458u41
u147 = .9458u75
u147 = .9732u21
u147 = .9732u92
u181 = .1022u150
u181 = .1022u153
u181 = .2850u177
u181 = .2850u180
u181 = .3998u93
u181 = .3946u9
u181 = .3998u2
u181 = .3946u133
u181 = .3970u22
u181 = .3958u76
u181 = .3970u106
u181 = .3958u58
u181 = .3883u182
u181 = .3883u178
u181 = 1.0051u179
u124 = 1.0207u42
u124 = .3940u109
u124 = .3940u64
u124 = 1.1657u81
u124 = .4457u12
u124 = .4457u136
u124 = .1501u193
u124 = .1505u184
u124 = .7567u183
u124 = .8152u149
u124 = .8152u148
u124 = .3235u13
u124 = .3221u138
u124 = .8243u47
u124 = .8243u95
u124 = 1.0314u94
u124 = 1.0314u46
u124 = .9883u26
u124 = 1.0296u23
u124 = 1.0296u77
u124 = 1.0000u31
u181 = .0827u37
u181 = .0828u127
u44 = .6224u32
u44 = .6230u126
u44 = .3119u195
u44 = .3085u185
u44 = 1.0387u79
u44 = 1.0000u24
u155 = 1.0967u108
u155 = 1.1024u4
u155 = 1.1024u78
u155 = 1.0910u7
u155 = 1.0910u27
u155 = 1.1013u43
u155 = 1.1013u59
u155 = .2161u34
u155 = .2163u130
u155 = .9972u151
u155 = 1.0967u63
u55 = 1.3618u152
u55 = 1.3625u154
u55 = 1.0009u100
u97 = .6351u5
u97 = .6325u25
u97 = .6351u45
u97 = .6325u61
u97 = .7262u33
u97 = .7331u125
u97 = .1440u186
u97 = .1439u194
u97 = .8931u29
u97 = .8931u122
u97 = 1.0000u49
u97 = .4456u39
u97 = .4427u128
u97 = .1402u38
u97 = .1400u129
u97 = .5836u48
u97 = .5836u96
u97 = .2939u110
u97 = .2939u65
u82 = .4936u35
u82 = .4966u132
u82 = .5960u50
u82 = .5966u99
u82 = .1116u85
u82 = .1116u88
u82 = .9413u145
u82 = .1134u52
u82 = .1135u103
u82 = .4340u14
u82 = .4366u137
u111 = .9371u10
u111 = .9371u134
u111 = 1.0000u66
u123 = .9343u83
u123 = .9343u84
u123 = .1631u56
u123 = .1629u102
u123 = .1764u36
u123 = .1762u131
u123 = .6609u57
u123 = .6535u101
u123 = 1.0732u98
u123 = 1.0670u51
u123 = .5693u67
u123 = .5690u113
u123 = 1.0000u30
u157 = .1106u89
u157 = .1106u87
u157 = .1140u104
u157 = .1141u54
u157 = .5849u68
u157 = .5878u112
u157 = .5559u90
u157 = .5486u86
u157 = .4716u11
u157 = .4716u135
u157 = .1142u163
u157 = .1142u160
u157 = .5533u105
u157 = .5477u53
u159 = 1.0000u158
u166 = .1174u172
u166 = .1173u169
u161 = 1.0170u165
u168 = .1783u164
u168 = 1.0000u167
u168 = .1784u162
u170 = 1.0166u174
u171 = .9996u173
u1 = 1.0013u192
u1 = 1.0013u188
u1 = .9947u91
u1 = .9947u40
u1 = 1.0000u120
u1 = .9715u189
u1 = .9728u191
u1 = .9317u187
u1 = .9317u190

Non-ed Data

NameTypeValueCalculatedDifferenceUncertainty
par2Parameter.02350.01523.00827.00950
par3Parameter.01300.01380-.00080.00500
par9Parameter118.50000123.83618-5.336184.40000
par11Parameter117.50000117.22920.27080.40000
par12Parameter118.60000118.47717.12283.70000
par8Parameter1.090001.08421.00579.00800
par13Parameter119.00000119.03281-.03281.30000
par14Parameter110.80000110.78612.01388.72000
par4Parameter.02660.04466-.01806.00880
par6Parameter.02500.00960.01540.01400
par5Parameter.06960.05459.01501.01900
u147Amplitude.04360.04137.00223.00400
u181Amplitude.03930.04191-.00261.00400
u124Amplitude.05910.05634.00276.00600
u155Amplitude.10550.11001-.00451.01000
u55Amplitude.53670.54020-.00350.05000
u55Amplitude.53670.54020-.00350.05000
u97Amplitude.06180.06075.00105.00600
u82Amplitude.06580.07049-.00469.00700
u111Amplitude.10730.10733-.00003.01000
u123Amplitude.09240.10384-.01144.01000
u157Amplitude.07060.07001.00059.00700
u159Amplitude.10930.11010-.00080.01000
u166Amplitude.07430.07426.00004.00700
u161Amplitude.13790.13865-.00075.01000
u168Amplitude.12260.12502-.00242.01000
u170Amplitude.14740.14838-.00098.01500
u171Amplitude.71720.71728-.00008.07000
par7Parameter1.162001.17512-.01312.01000
u156Amplitude.03370.03416-.00046.00400

Experimental datasets

DatasetRGRDScale Factor, ke.s.d.Corr. Parameterdel-s (nm-1)smin (nm-1)sw1 (nm-1)sw2 (nm-1)smax (nm-1)Camera Dist.
(mm)
Electron Wavelength
(pm)
short13.40%8.00%.2661.0092.45782.00100.00120.00200.00232.00140.33006.4500
long19.10%12.17%.1378.0037.47122.0032.0052.00114.00132.00250.59006.4500

Least Squares Correlation Matrix

p1p2p3p4p5p6p7p8p9p10p11p12p13p14u1u44u55u82u97u111u123u124u147u155u156u157u159u161u166u168u170u171u181k1k2
p110050
p2100
p3100
p4100
p5100
p6100
p7100
p8100
p9100
p10100
p11100
p12100
p13100
p14100
u1100
u44100
u55100
u82100
u97100
u111100
u123100
u124100
u147100
u155100
u156100
u157100
u159100
u161100
u166100
u168100
u170100
u171100
u181100
k1100
k2100