cell 14.628 4.79 19.407 90 120.93 90 Cu1 29 0.0000 0.0000 0.0000 C1 6 0.1451 -0.4009 -0.0095 C10 6 -0.2023 -0.3910 -0.2216 C11 6 -0.2919 -0.4490 -0.2954 C12 6 -0.2852 -0.6523 -0.3424 C13 6 -0.1884 -0.7928 -0.3187 C14 6 -0.0971 -0.7358 -0.2445 C15 6 -0.1064 -0.5336 -0.1982 C16 6 -0.0282 -0.4164 -0.1196 C2 6 0.2563 -0.4937 0.0324 C3 6 0.3090 -0.6928 0.0135 C4 6 0.4166 -0.7296 0.0668 C5 6 0.4706 -0.5687 0.1378 C6 6 0.4179 -0.3747 0.1557 C7 6 0.3084 -0.3342 0.1020 C8 6 0.2292 -0.1547 0.1021 C9 6 -0.1788 -0.1968 -0.1582 H11 1 -0.3654 -0.3364 -0.3156 H12 1 -0.3555 -0.7064 -0.3988 H13 1 -0.1850 -0.9456 -0.3582 H3 1 0.2673 -0.8146 -0.0409 H4 1 0.4600 -0.8832 0.0542 H5 1 0.5549 -0.6002 0.1784 H6 1 0.4597 -0.2538 0.2103 N1 7 0.0724 -0.5072 -0.0798 N2 7 0.1316 -0.1945 0.0326 N3 7 0.2521 0.0294 0.1598 N4 7 0.0738 0.2144 0.0987 N2B 7 -0.1316 0.1945 -0.0326 N4B 7 -0.0738 -0.2144 -0.0987 N3B 7 -0.2521 -0.0294 -0.1598 C9B 6 0.1788 0.1968 0.1582 C16B 6 0.0282 0.4164 0.1196 C1B 6 -0.1451 0.4009 0.0095 C8B 6 -0.2292 0.1547 -0.1021 C10B 6 0.2023 0.3910 0.2216 C15B 6 0.1064 0.5336 0.1982 N1B 7 -0.0724 0.5072 0.0798 C2B 6 -0.2563 0.4937 -0.0324 C7B 6 -0.3084 0.3342 -0.1020 C11B 6 0.2919 0.4490 0.2954 C14B 6 0.0971 0.7358 0.2445 C3B 6 -0.3090 0.6928 -0.0135 C6B 6 -0.4179 0.3747 -0.1557 C12B 6 0.2852 0.6523 0.3424 H11B 1 0.3654 0.3364 0.3156 C13B 6 0.1884 0.7928 0.3187 C4B 6 -0.4166 0.7296 -0.0668 H3B 1 -0.2673 0.8146 0.0409 C5B 6 -0.4706 0.5687 -0.1378 H6B 1 -0.4597 0.2538 -0.2103 H12B 1 0.3555 0.7064 0.3988 H13B 1 0.1850 0.9456 0.3582 H4B 1 -0.4600 0.8832 -0.0542 H5B 1 -0.5549 0.6002 -0.1784 rgnr 14