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. 2022 Feb 10;78(Pt 3):317–321. doi: 10.1107/S2056989022001475
x y z Uiso*/Ueq Occ. (<1)
Zn1 0.35835 (5) 0.13597 (4) 0.66026 (4) 0.0310 (2)
O1A 0.4279 (3) 0.2317 (3) 0.6185 (2) 0.0357 (9)
O2A 0.3745 (3) 0.0160 (3) 0.6213 (2) 0.0387 (9)
O3A 0.4400 (3) 0.3643 (3) 0.5675 (2) 0.0378 (9)
O4A 0.2400 (4) 0.0727 (4) 0.7382 (3) 0.0599 (13)
O5A 0.4161 (3) −0.1296 (2) 0.63054 (19) 0.0336 (8)
O6A 0.4062 (3) 0.1582 (3) 0.8736 (2) 0.0381 (9)
N1A 0.2344 (3) 0.1872 (3) 0.6256 (2) 0.0296 (9)
N2A 0.4552 (3) 0.1178 (3) 0.7425 (2) 0.0294 (9)
C1A 0.5839 (5) 0.4288 (5) 0.5533 (4) 0.0546 (17)
H1AA 0.652064 0.424680 0.566692 0.082*
H1AB 0.563027 0.487155 0.567718 0.082*
H1AC 0.565151 0.423313 0.503881 0.082*
C2A 0.5402 (4) 0.3538 (4) 0.5864 (4) 0.0427 (14)
H2AA 0.559064 0.294447 0.570998 0.051*
H2AB 0.560679 0.357198 0.636359 0.051*
C3A 0.3870 (4) 0.2986 (3) 0.5886 (3) 0.0308 (11)
C4A 0.2923 (4) 0.3166 (3) 0.5742 (3) 0.0333 (11)
H4AA 0.273743 0.371701 0.551227 0.040*
C5A 0.2205 (4) 0.2630 (3) 0.5896 (3) 0.0307 (11)
C6A 0.1225 (4) 0.2945 (4) 0.5617 (3) 0.0407 (13)
H6AA 0.089920 0.304226 0.599082 0.061*
H6AB 0.089376 0.248593 0.530828 0.061*
H6AC 0.124397 0.351271 0.536915 0.061*
C7A 0.1500 (5) 0.1396 (4) 0.6387 (4) 0.0441 (14)
H7AA 0.114516 0.180905 0.662741 0.053*
H7AB 0.109194 0.123153 0.594809 0.053*
C8A 0.1747 (5) 0.0567 (5) 0.6798 (4) 0.0551 (18)
H8AA 0.117505 0.031666 0.692046 0.066*
H8AB 0.199421 0.010996 0.652223 0.066*
C9A 0.2629 (5) −0.0069 (4) 0.7766 (4) 0.0471 (15)
H9AA 0.310156 0.006841 0.817306 0.071*
H9AB 0.287574 −0.051946 0.749208 0.071*
H9AC 0.206749 −0.030789 0.789955 0.071*
C10A 0.3544 (5) −0.2377 (5) 0.5466 (4) 0.0507 (16)
H10A 0.324122 −0.246308 0.498918 0.076*
H10B 0.316328 −0.265642 0.575795 0.076*
H10C 0.416370 −0.265792 0.555085 0.076*
C11A 0.3641 (5) −0.1402 (4) 0.5616 (3) 0.0425 (14)
H11A 0.397559 −0.110298 0.529497 0.051*
H11B 0.301623 −0.112036 0.556678 0.051*
C12A 0.4215 (4) −0.0453 (3) 0.6573 (3) 0.0285 (10)
C13A 0.4795 (4) −0.0382 (3) 0.7205 (3) 0.0281 (10)
H13A 0.509933 −0.091839 0.739392 0.034*
C14A 0.4976 (3) 0.0410 (3) 0.7595 (3) 0.0261 (10)
C15A 0.5742 (4) 0.0330 (4) 0.8228 (3) 0.0335 (11)
H15A 0.552400 0.059895 0.861251 0.050*
H15B 0.630200 0.064945 0.815761 0.050*
H15C 0.589160 −0.030845 0.832241 0.050*
C16A 0.4798 (4) 0.1990 (3) 0.7836 (3) 0.0320 (11)
H16A 0.489866 0.249702 0.753800 0.038*
H16B 0.539023 0.188423 0.816527 0.038*
C17A 0.4043 (4) 0.2243 (4) 0.8214 (3) 0.0338 (11)
H17A 0.416101 0.285244 0.841526 0.041*
H17B 0.342492 0.224453 0.790183 0.041*
C18A 0.3342 (5) 0.1735 (5) 0.9087 (4) 0.0500 (16)
H18A 0.338404 0.129244 0.945369 0.075*
H18B 0.273718 0.167358 0.877353 0.075*
H18C 0.340015 0.234610 0.927785 0.075*
Zn2 0.85410 (5) 0.09199 (5) 0.66562 (4) 0.0317 (2)
O1B 0.9268 (3) 0.0149 (3) 0.6119 (2) 0.0359 (9)
O2B 0.8621 (3) 0.2179 (2) 0.6254 (2) 0.0366 (9)
O3B 0.9421 (3) −0.1030 (3) 0.5452 (3) 0.0504 (12)
O4B 0.7311 (3) 0.1518 (3) 0.7363 (2) 0.0416 (10)
O5B 0.9141 (3) 0.3605 (3) 0.6238 (2) 0.0409 (10)
O6B 0.8534 (3) −0.0450 (3) 0.7393 (2) 0.0410 (9)
N1B 0.7292 (3) 0.0503 (3) 0.6164 (2) 0.0298 (9)
N2B 0.9467 (3) 0.1229 (3) 0.7504 (3) 0.0351 (10)
C1B 1.0900 (6) −0.1661 (6) 0.5398 (5) 0.058 (2) 0.717 (13)
H1B1 1.064868 −0.225616 0.547854 0.087* 0.717 (13)
H1B2 1.157226 −0.164792 0.559060 0.087* 0.717 (13)
H1B3 1.079517 −0.154666 0.490931 0.087* 0.717 (13)
C2B 1.0416 (7) −0.0943 (6) 0.5732 (6) 0.054 (2) 0.717 (13)
H2B1 1.054296 −0.103284 0.623011 0.065* 0.717 (13)
H2B2 1.064031 −0.033569 0.563575 0.065* 0.717 (13)
C1D 1.0829 (14) −0.1511 (10) 0.6037 (8) 0.056 (3) 0.283 (13)
H1D1 1.056637 −0.139070 0.643915 0.084* 0.283 (13)
H1D2 1.150822 −0.142764 0.615077 0.084* 0.283 (13)
H1D3 1.068639 −0.213407 0.588584 0.084* 0.283 (13)
C2D 1.0410 (18) −0.0867 (11) 0.5477 (8) 0.054 (3) 0.283 (13)
H2D1 1.058486 −0.023274 0.559738 0.065* 0.283 (13)
H2D2 1.059044 −0.102287 0.504327 0.065* 0.283 (13)
C3B 0.8874 (4) −0.0465 (4) 0.5736 (3) 0.0348 (12)
C4B 0.7930 (4) −0.0664 (4) 0.5550 (3) 0.0367 (12)
H4BA 0.776373 −0.116307 0.525303 0.044*
C5B 0.7193 (4) −0.0205 (4) 0.5756 (3) 0.0316 (11)
C6B 0.6228 (4) −0.0594 (4) 0.5486 (3) 0.0417 (14)
H6BA 0.595931 −0.080524 0.586662 0.063*
H6BB 0.627730 −0.110194 0.518323 0.063*
H6BC 0.582572 −0.012613 0.523557 0.063*
C7B 0.6456 (4) 0.0888 (4) 0.6343 (3) 0.0371 (12)
H7BA 0.617737 0.043994 0.660856 0.044*
H7BB 0.599232 0.102002 0.592303 0.044*
C8B 0.6667 (4) 0.1750 (4) 0.6755 (3) 0.0411 (14)
H8BA 0.694399 0.220785 0.649594 0.049*
H8BB 0.608736 0.200129 0.686307 0.049*
C9B 0.7565 (5) 0.2290 (5) 0.7778 (4) 0.0518 (17)
H9BA 0.800679 0.211271 0.819136 0.078*
H9BB 0.700500 0.255088 0.789992 0.078*
H9BC 0.785691 0.273847 0.752968 0.078*
C10B 0.8568 (10) 0.4667 (6) 0.5372 (7) 0.056 (3) 0.68 (3)
H10G 0.817213 0.502189 0.561370 0.083* 0.68 (3)
H10H 0.833107 0.471962 0.488221 0.083* 0.68 (3)
H10I 0.920972 0.489476 0.548616 0.083* 0.68 (3)
C11B 0.8552 (12) 0.3684 (6) 0.5581 (7) 0.0503 (18) 0.68 (3)
H11E 0.790662 0.349670 0.559684 0.060* 0.68 (3)
H11F 0.878482 0.329484 0.525158 0.060* 0.68 (3)
C10D 0.8820 (18) 0.4511 (9) 0.5240 (10) 0.054 (3) 0.32 (3)
H10D 0.880279 0.502662 0.554221 0.081* 0.32 (3)
H10E 0.836771 0.460627 0.481408 0.081* 0.32 (3)
H10F 0.944796 0.445283 0.514391 0.081* 0.32 (3)
C11D 0.857 (2) 0.3656 (9) 0.5578 (11) 0.051 (2) 0.32 (3)
H11C 0.790534 0.366555 0.560710 0.061* 0.32 (3)
H11D 0.868203 0.312119 0.530835 0.061* 0.32 (3)
C12B 0.9140 (4) 0.2785 (3) 0.6554 (3) 0.0330 (11)
C13B 0.9754 (4) 0.2754 (4) 0.7185 (3) 0.0349 (12)
H13B 1.009261 0.328896 0.733501 0.042*
C14B 0.9910 (3) 0.2003 (4) 0.7615 (3) 0.0332 (12)
C15B 1.0658 (5) 0.2141 (5) 0.8255 (4) 0.0558 (18)
H15D 1.111591 0.165104 0.829503 0.084*
H15E 1.036701 0.213985 0.865293 0.084*
H15F 1.097111 0.272146 0.822763 0.084*
C16B 0.9706 (5) 0.0497 (4) 0.7992 (4) 0.0479 (16)
H16C 0.998356 0.075424 0.844182 0.058*
H16D 1.018013 0.010487 0.785051 0.058*
C17B 0.8880 (5) −0.0057 (4) 0.8052 (3) 0.0461 (15)
H17C 0.906039 −0.053657 0.839618 0.055*
H17D 0.839432 0.032532 0.818823 0.055*
C18B 0.7731 (5) −0.1005 (5) 0.7379 (4) 0.0502 (16)
H18D 0.754932 −0.128955 0.693186 0.075*
H18E 0.721432 −0.063302 0.746750 0.075*
H18F 0.787777 −0.147470 0.772798 0.075*