| x | y | z | Uiso*/Ueq | ||
| S1 | 0.190030 (13) | 0.38390 (4) | 0.542685 (19) | 0.02176 (10) | |
| Cl1 | 0.019191 (13) | 0.34916 (5) | 0.39368 (3) | 0.03607 (12) | |
| O1 | 0.15205 (3) | 0.13842 (11) | 0.34074 (5) | 0.0218 (2) | |
| N1 | 0.16509 (4) | 0.51514 (13) | 0.39437 (6) | 0.0155 (2) | |
| N2 | 0.18602 (4) | 0.59175 (14) | 0.34375 (6) | 0.0168 (2) | |
| N3 | 0.24120 (4) | 0.53762 (13) | 0.45809 (6) | 0.0157 (2) | |
| N4 | 0.28746 (4) | 0.53417 (16) | 0.51708 (7) | 0.0214 (3) | |
| C1 | 0.19819 (5) | 0.47776 (16) | 0.46471 (7) | 0.0155 (3) | |
| C2 | 0.23249 (5) | 0.60456 (15) | 0.38496 (7) | 0.0159 (3) | |
| C3 | 0.11395 (4) | 0.45895 (16) | 0.36740 (7) | 0.0158 (3) | |
| H3 | 0.1105 | 0.3619 | 0.4024 | 0.019* | |
| C4 | 0.10039 (5) | 0.38305 (16) | 0.28491 (7) | 0.0175 (3) | |
| H4C | 0.0647 | 0.3617 | 0.2643 | 0.021* | |
| H4D | 0.1083 | 0.4716 | 0.2510 | 0.021* | |
| C5 | 0.12692 (4) | 0.21139 (16) | 0.28159 (7) | 0.0159 (3) | |
| C6 | 0.11887 (4) | 0.13029 (16) | 0.20350 (7) | 0.0159 (3) | |
| C7 | 0.12856 (4) | −0.05123 (17) | 0.20020 (8) | 0.0188 (3) | |
| H7 | 0.1405 | −0.1181 | 0.2468 | 0.023* | |
| C8 | 0.12069 (5) | −0.13266 (17) | 0.12925 (8) | 0.0217 (3) | |
| H8 | 0.1269 | −0.2557 | 0.1273 | 0.026* | |
| C9 | 0.10383 (5) | −0.03574 (19) | 0.06100 (8) | 0.0255 (3) | |
| H9 | 0.0985 | −0.0924 | 0.0125 | 0.031* | |
| C10 | 0.09476 (5) | 0.14466 (19) | 0.06362 (8) | 0.0255 (3) | |
| H10 | 0.0837 | 0.2115 | 0.0170 | 0.031* | |
| C11 | 0.10196 (5) | 0.22674 (18) | 0.13465 (8) | 0.0206 (3) | |
| H11 | 0.0953 | 0.3494 | 0.1363 | 0.025* | |
| C12 | 0.07870 (5) | 0.60609 (16) | 0.36975 (7) | 0.0163 (3) | |
| C13 | 0.03355 (5) | 0.56770 (17) | 0.37776 (8) | 0.0216 (3) | |
| C14 | −0.00095 (5) | 0.69742 (19) | 0.37456 (9) | 0.0270 (3) | |
| H14 | −0.0313 | 0.6667 | 0.3801 | 0.032* | |
| C15 | 0.00937 (5) | 0.87208 (18) | 0.36319 (8) | 0.0249 (3) | |
| H15 | −0.0141 | 0.9619 | 0.3602 | 0.030* | |
| C16 | 0.05417 (5) | 0.91481 (18) | 0.35614 (8) | 0.0227 (3) | |
| H16 | 0.0614 | 1.0345 | 0.3485 | 0.027* | |
| C17 | 0.08856 (5) | 0.78348 (17) | 0.36023 (7) | 0.0196 (3) | |
| H17 | 0.1194 | 0.8153 | 0.3565 | 0.024* | |
| C18 | 0.27199 (5) | 0.67570 (18) | 0.35804 (8) | 0.0203 (3) | |
| H18A | 0.2920 | 0.5760 | 0.3503 | 0.024* | |
| H18B | 0.2936 | 0.7530 | 0.3990 | 0.024* | |
| C19 | 0.25249 (5) | 0.7808 (2) | 0.28262 (9) | 0.0284 (3) | |
| H19A | 0.2305 | 0.7060 | 0.2420 | 0.043* | |
| H19B | 0.2799 | 0.8195 | 0.2666 | 0.043* | |
| H19C | 0.2345 | 0.8845 | 0.2908 | 0.043* | |
| H4A | 0.3003 (6) | 0.425 (2) | 0.5136 (10) | 0.040 (5)* | |
| H4B | 0.2814 (6) | 0.522 (2) | 0.5616 (10) | 0.035 (5)* |