Table 4. Atomic charges in electrons along with their SSD values.

Q _topo (e) charges are integrated over the atomic basins of the molecule isolated from the crystal. Q _val = N _val − P _val are the atomic charges derived from the valence populations. The e.s.d. values are the estimated standard deviations of P _val directly derived from the full normal matrix inversion.

Atom	Q topo	SSD	Q val	e.s.d.	SSD
C1	−0.093	0.035	−0.017	0.054	0.067
C2	−0.048	0.038	−0.208	0.057	0.054
C3	−0.262	0.035	−0.128	0.063	0.036
C4	−0.116	0.048	−0.112	0.062	0.047
C5	−0.197	0.058	−0.227	0.059	0.059
C6	−0.160	0.045	−0.175	0.054	0.059
C7	0.020	0.034	−0.112	0.047	0.057
C8	−0.012	0.031	−0.25	0.048	0.051
C9	0.026	0.027	−0.241	0.048	0.051
C10	−0.024	0.028	−0.238	0.043	0.052
C11	−0.823	0.029	0.228	0.055	0.059
H2	0.094	0.015	0.129	0.024	0.019
H3	0.126	0.016	0.090	0.024	0.021
H4	0.068	0.017	0.064	0.025	0.024
H5	0.136	0.017	0.144	0.023	0.019
H6	0.110	0.025	0.131	0.022	0.027
H71	−0.005	0.010	0.069	0.023	0.021
H72	0.003	0.014	0.054	0.023	0.024
H81	0.060	0.014	0.159	0.019	0.020
H82	0.005	0.017	0.136	0.021	0.025
H91	−0.009	0.021	0.126	0.024	0.027
H92	0.043	0.013	0.163	0.021	0.026
H10	0.054	0.017	0.157	0.021	0.020
H11	0.067	0.013	0.022	0.021	0.023
H1O	0.584	0.012	0.355	0.015	0.014
H2O	0.561	0.008	0.325	0.015	0.010
O1	−1.326	0.019	−0.241	0.024	0.025
O2	−1.291	0.018	−0.237	0.024	0.020
B1	2.409	0.013	−0.171	0.057	0.048