Table 2

1Oxaliplatin_1R_2R [31].

Pt-N1

Pt-N2

Pt-O1

Pt-O2

C1-C2

C1-N1

C2-N2

O1-C3

O2-C4

C3-O3

C4-O4

C3-C4

N1-Pt-N2

N1-Pt-O1

N2-Pt-O2

O1-Pt-O2

Pt-O2-C4

Pt-O1-C3

O2-C4-C3

O1-C3-C4

O2-C4-O4

O1-C3-O3

1R_2R

2.034
2.067

2.029
1.975

1.521
1.530

1.487
1.483

1.487
1.482

1.299
1.327

1.223
1.203

1.544
1.553

82.9
83.0

97.6
96.2

82.0
84.6

113.5
113.1

115.5
114.6

123.9
123.3

1S_2S

2.034
2.066

2.033
2.067

2.030
1.975

2.029
1.975

1.520
1.529

1.487
1.482

1.487
1.483

1.298
1.327

1.223
1.203

1.544
1.553

82.9
83.0

97.5
96.2

97.7
96.2

81.9
84.6

113.5
113.1

113.6
113.1

115.5
114.6

123.9
123.4

123.8
123.4

1R_2S

2.030
2.065

2.031
2.064

2.029
1.975

1.526
1.536

1.489
1.489

1.497
1.489

1.299
1.327

1.222
1.204

1.543
1.553

82.7
82.9

97.7
96.2

97.7
96.3

81.9
84.6

113.6
113.1

115.5
114.6

123.9
123.4

123/9
123.4

Expt1

2.040

2.060

2.040

2.010

1.490

1.540

1.320

1.210

1.190

1.290

1.560

83.8

98.6

96.0

82.5

112.0

141.0

122.0

110.0

124.0

Table 2: Gas-phase and solution-phase (bold) optimized geometries of oxaliplatin and the comparison of the geometries from experiment. All distances are in Å and angles are in º