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. 2021 Oct 21;77(Pt 11):1130–1134. doi: 10.1107/S2056989021010616
U11 U22 U33 U12 U13 U23
CO1 0.0263 (4) 0.0218 (4) 0.0233 (4) 0.0016 (3) 0.0025 (3) 0.0000 (3)
CO2 0.0425 (5) 0.0503 (6) 0.0267 (4) 0.0048 (4) 0.0078 (4) 0.0030 (4)
S1 0.0314 (7) 0.0277 (8) 0.0296 (7) 0.0071 (6) 0.0003 (6) −0.0016 (6)
S2 0.0382 (8) 0.0312 (8) 0.0276 (7) −0.0058 (6) 0.0093 (6) −0.0005 (6)
S3 0.0560 (10) 0.0562 (11) 0.0396 (9) 0.0177 (9) 0.0108 (8) 0.0019 (8)
S4 0.0524 (10) 0.0721 (13) 0.0316 (8) 0.0032 (9) 0.0135 (8) 0.0073 (8)
S5 0.0348 (8) 0.0428 (9) 0.0329 (8) 0.0039 (7) −0.0001 (6) −0.0040 (7)
S6 0.0367 (8) 0.0374 (10) 0.0634 (11) 0.0060 (7) −0.0021 (8) 0.0088 (8)
N1 0.026 (2) 0.017 (2) 0.029 (2) 0.0034 (18) 0.0072 (19) 0.0040 (18)
N2 0.034 (2) 0.024 (2) 0.027 (2) 0.006 (2) 0.003 (2) −0.0037 (19)
N3 0.041 (3) 0.045 (3) 0.034 (3) 0.018 (2) 0.004 (2) −0.005 (2)
N4 0.026 (2) 0.017 (2) 0.031 (2) 0.0037 (18) 0.0035 (19) 0.0031 (19)
N5 0.030 (2) 0.019 (2) 0.031 (2) −0.0073 (19) 0.005 (2) −0.0014 (19)
N6 0.044 (3) 0.033 (3) 0.036 (3) −0.008 (2) 0.014 (2) −0.005 (2)
N7 0.052 (3) 0.048 (3) 0.032 (3) 0.009 (3) 0.013 (3) 0.006 (2)
N8 0.068 (4) 0.050 (4) 0.041 (3) 0.009 (3) 0.013 (3) −0.005 (3)
N9 0.083 (4) 0.059 (4) 0.058 (4) 0.024 (4) 0.025 (3) −0.003 (3)
N10 0.029 (2) 0.045 (3) 0.029 (3) 0.002 (2) 0.003 (2) 0.009 (2)
N11 0.035 (3) 0.063 (4) 0.035 (3) −0.003 (3) 0.007 (2) 0.010 (3)
N12 0.047 (3) 0.091 (5) 0.043 (3) −0.004 (3) 0.014 (3) 0.016 (3)
N13 0.054 (4) 0.070 (5) 0.073 (4) 0.021 (3) 0.004 (3) −0.013 (4)
N14 0.044 (3) 0.040 (3) 0.054 (3) 0.007 (3) 0.007 (3) 0.005 (3)
N15 0.084 (5) 0.110 (7) 0.084 (6) 0.019 (5) 0.024 (5) 0.012 (5)
N16 0.055 (4) 0.070 (4) 0.057 (4) 0.027 (3) 0.024 (3) 0.021 (3)
O1 0.035 (2) 0.020 (2) 0.028 (2) 0.0018 (16) −0.0023 (17) −0.0023 (16)
O2 0.048 (2) 0.023 (2) 0.048 (2) 0.0123 (19) −0.011 (2) −0.0023 (19)
O3 0.0283 (18) 0.0203 (19) 0.0271 (19) −0.0009 (15) 0.0064 (16) −0.0025 (15)
O4 0.037 (2) 0.039 (2) 0.036 (2) −0.0066 (19) 0.0124 (18) −0.0034 (18)
O5 0.034 (2) 0.045 (3) 0.036 (2) −0.0006 (19) 0.0032 (18) 0.0029 (19)
O6 0.032 (2) 0.057 (3) 0.064 (3) 0.005 (2) 0.001 (2) 0.015 (3)
O7 0.051 (2) 0.041 (2) 0.028 (2) 0.007 (2) 0.0118 (19) −0.0003 (18)
O8 0.055 (3) 0.039 (3) 0.033 (2) 0.000 (2) 0.018 (2) 0.0006 (19)
O9 0.042 (2) 0.084 (4) 0.035 (2) 0.003 (2) 0.009 (2) −0.004 (2)
O10 0.048 (3) 0.039 (3) 0.045 (3) −0.003 (2) −0.007 (2) −0.015 (2)
O11 0.039 (2) 0.034 (2) 0.036 (2) 0.0010 (18) −0.0015 (18) 0.0002 (18)
O12 0.059 (3) 0.036 (3) 0.076 (3) 0.006 (2) 0.001 (3) 0.005 (2)
O13 0.056 (3) 0.052 (3) 0.085 (4) 0.018 (2) 0.027 (3) 0.003 (3)
O14 0.049 (3) 0.057 (3) 0.070 (3) −0.004 (2) −0.016 (2) 0.020 (3)
O15 0.051 (3) 0.068 (4) 0.079 (4) 0.008 (3) 0.012 (3) −0.022 (3)
O16 0.059 (3) 0.038 (3) 0.053 (3) −0.014 (2) 0.025 (2) −0.006 (2)
O17 0.080 (4) 0.089 (5) 0.128 (6) 0.033 (4) −0.036 (4) −0.007 (4)
O18 0.058 (3) 0.075 (4) 0.060 (3) −0.001 (3) −0.004 (3) 0.017 (3)
C1 0.029 (3) 0.024 (3) 0.028 (3) 0.001 (2) 0.004 (2) 0.000 (2)
C2 0.039 (3) 0.024 (3) 0.033 (3) 0.007 (3) −0.002 (3) −0.001 (2)
C3 0.039 (3) 0.029 (3) 0.037 (3) 0.009 (3) −0.002 (3) 0.006 (3)
C4 0.040 (3) 0.034 (3) 0.032 (3) 0.003 (3) −0.002 (3) 0.002 (3)
C5 0.033 (3) 0.026 (3) 0.030 (3) 0.001 (2) 0.003 (2) −0.001 (2)
C6 0.025 (3) 0.027 (3) 0.027 (3) −0.002 (2) 0.003 (2) 0.003 (2)
C7 0.055 (4) 0.026 (3) 0.057 (4) 0.014 (3) −0.007 (3) 0.000 (3)
C8 0.033 (3) 0.019 (3) 0.024 (3) 0.002 (2) 0.004 (2) 0.001 (2)
C9 0.037 (3) 0.025 (3) 0.031 (3) 0.006 (3) 0.008 (3) 0.001 (2)
C10 0.029 (3) 0.028 (3) 0.023 (3) 0.010 (2) 0.002 (2) 0.002 (2)
C11 0.029 (3) 0.032 (3) 0.031 (3) −0.001 (3) 0.005 (2) 0.000 (3)
C12 0.039 (3) 0.046 (4) 0.033 (3) 0.001 (3) 0.014 (3) 0.001 (3)
C13 0.054 (4) 0.043 (4) 0.036 (3) 0.002 (3) 0.018 (3) −0.006 (3)
C14 0.044 (3) 0.033 (3) 0.034 (3) 0.002 (3) 0.008 (3) −0.006 (3)
C15 0.034 (3) 0.026 (3) 0.027 (3) 0.004 (2) 0.005 (2) 0.004 (2)
C16 0.043 (4) 0.052 (4) 0.051 (4) −0.011 (3) 0.019 (3) −0.007 (3)
C17 0.027 (3) 0.024 (3) 0.026 (3) 0.002 (2) −0.003 (2) −0.005 (2)
C18 0.030 (3) 0.026 (3) 0.029 (3) 0.001 (2) 0.007 (2) 0.005 (2)
C19 0.038 (3) 0.057 (4) 0.033 (3) −0.007 (3) 0.011 (3) 0.003 (3)
C20 0.038 (3) 0.054 (4) 0.042 (4) −0.004 (3) 0.006 (3) 0.008 (3)
C21 0.037 (4) 0.075 (6) 0.056 (4) 0.000 (4) 0.009 (3) 0.012 (4)
C22 0.030 (3) 0.084 (6) 0.049 (4) −0.006 (4) 0.004 (3) −0.004 (4)
C23 0.053 (4) 0.069 (5) 0.041 (4) −0.020 (4) 0.016 (3) −0.014 (4)
C24 0.049 (4) 0.062 (5) 0.029 (3) 0.000 (4) 0.014 (3) 0.008 (3)
C25 0.039 (4) 0.064 (5) 0.074 (5) 0.006 (4) 0.001 (4) 0.012 (4)
C26 0.058 (4) 0.050 (4) 0.031 (3) −0.006 (3) 0.016 (3) −0.008 (3)
C27 0.074 (5) 0.052 (4) 0.045 (4) 0.019 (4) 0.027 (4) 0.009 (3)
C28 0.038 (3) 0.043 (4) 0.027 (3) 0.012 (3) 0.010 (3) 0.003 (3)
C29 0.043 (3) 0.036 (4) 0.034 (3) 0.011 (3) 0.007 (3) 0.004 (3)
C30 0.057 (4) 0.042 (4) 0.034 (3) 0.016 (3) 0.020 (3) 0.012 (3)
C31 0.060 (4) 0.046 (4) 0.034 (3) 0.009 (3) 0.014 (3) 0.001 (3)
C32 0.046 (4) 0.037 (4) 0.041 (4) 0.009 (3) 0.006 (3) 0.000 (3)
C33 0.042 (3) 0.036 (4) 0.032 (3) 0.015 (3) 0.006 (3) 0.008 (3)
C34 0.064 (4) 0.046 (4) 0.042 (4) 0.002 (3) 0.021 (3) −0.001 (3)
C35 0.035 (3) 0.037 (4) 0.033 (3) 0.004 (3) 0.002 (3) 0.003 (3)
C36 0.029 (3) 0.059 (4) 0.042 (4) 0.003 (3) 0.003 (3) 0.013 (3)
C37 0.054 (4) 0.067 (5) 0.038 (4) 0.020 (4) 0.000 (3) −0.009 (4)
C38 0.089 (6) 0.070 (6) 0.065 (5) 0.020 (5) −0.008 (5) −0.010 (4)
C39 0.079 (6) 0.113 (8) 0.127 (9) 0.035 (6) 0.033 (6) −0.019 (7)
C40 0.039 (3) 0.046 (4) 0.052 (4) 0.003 (3) 0.013 (3) 0.005 (3)
C41 0.083 (5) 0.048 (5) 0.069 (5) 0.017 (4) 0.026 (4) 0.012 (4)
C42 0.063 (5) 0.048 (4) 0.062 (5) 0.011 (4) 0.006 (4) −0.011 (4)
C43 0.074 (6) 0.085 (7) 0.084 (7) 0.023 (5) 0.015 (5) 0.007 (6)
C44 0.155 (11) 0.081 (8) 0.146 (10) −0.028 (8) 0.078 (9) −0.018 (7)
C45 0.131 (10) 0.274 (18) 0.099 (9) 0.093 (11) 0.064 (8) 0.046 (10)
C46 0.050 (4) 0.082 (6) 0.042 (4) 0.018 (4) 0.005 (3) 0.014 (4)
C47 0.133 (9) 0.106 (8) 0.131 (9) 0.060 (7) 0.098 (8) 0.035 (7)
C48 0.085 (6) 0.066 (5) 0.055 (5) 0.015 (5) 0.014 (4) −0.002 (4)
C49 0.087 (7) 0.076 (7) 0.136 (9) −0.008 (6) 0.034 (7) 0.008 (6)
O19 0.085 (4) 0.071 (4) 0.146 (6) 0.010 (4) 0.000 (4) 0.027 (4)
C50 0.063 (5) 0.095 (7) 0.092 (7) 0.011 (5) 0.027 (5) 0.010 (5)
O20 0.062 (4) 0.134 (7) 0.200 (8) 0.019 (4) 0.026 (5) 0.105 (7)
C51A 0.053 (16) 0.071 (7) 0.078 (12) 0.009 (6) 0.005 (13) 0.014 (8)
O21A 0.099 (8) 0.059 (7) 0.069 (8) −0.010 (6) 0.034 (7) 0.010 (5)
C51B 0.053 (16) 0.071 (7) 0.078 (12) 0.009 (6) 0.005 (13) 0.014 (8)
O21B 0.140 (16) 0.069 (12) 0.073 (14) 0.009 (11) 0.024 (11) 0.002 (9)