| x | y | z | Uiso*/Ueq | ||
| Cu1 | 0.53009 (2) | 0.529307 (15) | 0.136932 (15) | 0.00981 (7) | |
| K1 | 0.10262 (4) | 0.38634 (3) | −0.06404 (3) | 0.01425 (9) | |
| K2 | 0.86027 (5) | 0.61378 (3) | 0.38164 (3) | 0.01645 (9) | |
| O1 | 0.86577 (14) | 0.45133 (10) | 0.22512 (10) | 0.0138 (2) | |
| O1A | 0.20044 (14) | 0.60207 (10) | 0.03346 (10) | 0.0151 (2) | |
| O2 | 0.41091 (14) | 0.39928 (10) | 0.08061 (10) | 0.0139 (2) | |
| O2A | 0.65548 (14) | 0.66325 (10) | 0.16771 (9) | 0.0117 (2) | |
| O3 | 0.43256 (15) | 0.22059 (10) | 0.09720 (10) | 0.0160 (3) | |
| O3A | 0.61938 (14) | 0.84124 (10) | 0.16679 (10) | 0.0140 (2) | |
| O1W | 0.52488 (16) | 0.52800 (10) | 0.30436 (10) | 0.0160 (3) | |
| H11W | 0.4781 (7) | 0.4699 (8) | 0.3201 (2) | 0.024* | |
| H21W | 0.5029 (3) | 0.5835 (8) | 0.3278 (3) | 0.024* | |
| O2W | 0.10231 (16) | 0.33982 (12) | 0.13939 (11) | 0.0205 (3) | |
| H12W | 0.0333 (11) | 0.3648 (4) | 0.1612 (4) | 0.031* | |
| H22W | 0.1900 (14) | 0.3541 (3) | 0.1987 (10) | 0.031* | |
| O3W | 0.89136 (15) | 0.65821 (11) | 0.59001 (11) | 0.0194 (3) | |
| H13W | 0.8132 (13) | 0.6471 (2) | 0.6103 (4) | 0.029* | |
| H23W | 0.9754 (14) | 0.6349 (4) | 0.6428 (9) | 0.029* | |
| N1 | 0.71631 (17) | 0.42739 (12) | 0.18069 (11) | 0.0111 (3) | |
| N1A | 0.34617 (17) | 0.62774 (12) | 0.07855 (11) | 0.0113 (3) | |
| N2 | 0.86325 (19) | 0.16875 (13) | 0.23004 (13) | 0.0203 (3) | |
| N2A | 0.19141 (19) | 0.88673 (13) | 0.03683 (13) | 0.0186 (3) | |
| C1 | 0.7741 (2) | 0.23825 (14) | 0.20181 (13) | 0.0125 (3) | |
| C1A | 0.2811 (2) | 0.81670 (14) | 0.06281 (13) | 0.0128 (3) | |
| C2 | 0.66627 (19) | 0.32726 (14) | 0.16742 (13) | 0.0111 (3) | |
| C2A | 0.3926 (2) | 0.72992 (14) | 0.09515 (13) | 0.0114 (3) | |
| C3 | 0.4904 (2) | 0.31178 (13) | 0.11168 (13) | 0.0114 (3) | |
| C3A | 0.5671 (2) | 0.74813 (14) | 0.14657 (13) | 0.0109 (3) |