x

y

z

U11

U22

U33

U23

U13

U12

O1

0.6120 (2)

0.23565 (19)

0.81538 (17)

0.0794 (14)

0.0611 (12)

0.0475 (12)

0.0134 (10)

−0.0083 (10)

−0.0118 (10)

O2

0.36879 (18)

0.0421 (2)

0.60740 (14)

0.0477 (10)

0.0435 (11)

0.0545 (11)

0.0061 (9)

0.0017 (8)

−0.0011 (9)

O3

0.53124 (18)

0.20801 (15)

0.49461 (12)

0.0787 (12)

0.0440 (10)

0.0434 (10)

0.0106 (8)

0.0179 (8)

0.0030 (8)

O4

0.30057 (19)

−0.21099 (18)

0.96169 (14)

0.0603 (12)

0.0710 (12)

0.0572 (11)

0.0229 (9)

0.0109 (9)

−0.0081 (9)

O5

0.5371 (2)

−0.34443 (17)

0.94371 (14)

0.0761 (13)

0.0565 (11)

0.0658 (12)

0.0278 (9)

0.0028 (10)

−0.0003 (10)

O6

−0.1251 (3)

0.5089 (3)

0.6447 (2)

0.0814 (18)

0.181 (3)

0.134 (2)

0.043 (2)

0.0021 (16)

0.0539 (18)

O7

−0.0249 (3)

0.6177 (3)

0.7944 (3)

0.0937 (19)

0.114 (2)

0.154 (3)

−0.0142 (19)

0.0383 (17)

0.0309 (16)

N1

−0.0210 (3)

0.5385 (3)

0.7069 (3)

0.078 (2)

0.082 (2)

0.107 (2)

0.0345 (18)

0.0209 (18)

0.0207 (17)

C1

0.4955 (3)

0.1416 (2)

0.77417 (19)

0.0510 (15)

0.0450 (14)

0.0457 (14)

0.0097 (11)

0.0051 (11)

−0.0020 (12)

C2

0.4969 (2)

0.1182 (2)

0.65100 (18)

0.0417 (13)

0.0407 (13)

0.0436 (14)

0.0080 (11)

0.0045 (10)

0.0013 (11)

C3

0.5055 (2)

0.2514 (2)

0.60727 (18)

0.0509 (15)

0.0418 (13)

0.0409 (14)

0.0064 (11)

0.0052 (11)

−0.0022 (11)

C4

0.5069 (3)

0.0076 (2)

0.81300 (17)

0.0508 (15)

0.0491 (14)

0.0364 (13)

0.0089 (11)

0.0028 (11)

0.0009 (12)

C5

0.3935 (3)

−0.0399 (2)

0.86605 (18)

0.0478 (14)

0.0513 (14)

0.0377 (13)

0.0083 (11)

0.0040 (11)

0.0023 (11)

C6

0.4059 (3)

−0.1582 (2)

0.90683 (18)

0.0522 (15)

0.0541 (15)

0.0349 (13)

0.0086 (11)

0.0038 (11)

−0.0083 (13)

C7

0.5334 (3)

−0.2320 (2)

0.89612 (18)

0.0613 (17)

0.0430 (14)

0.0412 (14)

0.0106 (11)

−0.0011 (12)

−0.0034 (12)

C8

0.6445 (3)

−0.1885 (3)

0.8414 (2)

0.0548 (16)

0.0557 (16)

0.0587 (16)

0.0169 (13)

0.0057 (13)

0.0079 (13)

C9

0.6302 (3)

−0.0691 (3)

0.8001 (2)

0.0533 (16)

0.0587 (16)

0.0580 (16)

0.0227 (13)

0.0151 (12)

0.0021 (13)

C10

0.1663 (3)

−0.1405 (3)

0.9743 (2)

0.0593 (19)

0.109 (2)

0.069 (2)

0.0317 (18)

0.0157 (15)

−0.0071 (18)

C11

0.6712 (3)

−0.4123 (3)

0.9493 (3)

0.085 (2)

0.0691 (19)

0.099 (2)

0.0404 (18)

−0.0097 (18)

0.0076 (17)

C12

0.3714 (3)

0.3352 (2)

0.62752 (18)

0.0566 (15)

0.0383 (13)

0.0431 (14)

0.0122 (11)

0.0051 (11)

0.0008 (11)

C13

0.2505 (3)

0.3101 (3)

0.5557 (2)

0.0708 (18)

0.0520 (15)

0.0476 (15)

0.0109 (12)

−0.0013 (13)

0.0081 (14)

C14

0.1236 (3)

0.3791 (3)

0.5810 (2)

0.0624 (18)

0.0700 (19)

0.0663 (19)

0.0229 (16)

−0.0057 (14)

0.0102 (15)

C15

0.1182 (3)

0.4722 (3)

0.6767 (2)

0.0595 (18)

0.0565 (17)

0.076 (2)

0.0273 (15)

0.0160 (15)

0.0183 (14)

C16

0.2352 (3)

0.5030 (3)

0.7482 (2)

0.076 (2)

0.0447 (15)

0.0626 (18)

0.0056 (13)

0.0171 (15)

0.0111 (14)

C17

0.3622 (3)

0.4345 (2)

0.7223 (2)

0.0620 (17)

0.0441 (14)

0.0532 (16)

0.0052 (12)

0.0006 (12)

0.0011 (13)

C18

0.5765 (4)

0.3155 (3)

0.4431 (2)

0.120 (3)

0.0597 (18)

0.0667 (19)

0.0247 (15)

0.0331 (18)

0.0003 (17)

C19

0.9596 (3)

0.9382 (3)

0.3274 (2)

0.0501 (16)

0.102 (2)

0.0696 (19)

0.0283 (17)

0.0043 (14)

−0.0037 (16)

Cl1

1.11226 (8)

0.89769 (11)

0.40021 (8)

0.0561 (5)

0.1662 (9)

0.1054 (7)

0.0613 (6)

−0.0027 (4)

0.0031 (5)

Cl2

0.94001 (10)

0.82527 (10)

0.20156 (7)

0.0989 (7)

0.1206 (7)

0.0786 (6)

0.0141 (5)

0.0146 (5)

0.0067 (6)

Cl3

0.97372 (11)

1.10876 (10)

0.31141 (8)

0.1141 (8)

0.1031 (7)

0.1045 (7)

0.0405 (6)

−0.0134 (5)

−0.0159 (6)