####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### @MOLECULE IYOQOC 446 496 5 0 0 SMALL USER_CHARGES **** Generated from the CSD @ATOM 1 Zn1 13.3636 7.1386 5.6666 Zn 1 RES1 2.0000 2 F1 12.5105 4.7681 1.7508 F 1 RES1 0.0000 3 O1 14.4534 10.3859 11.0169 O.3 1 RES1 0.0000 4 N1 12.9076 5.2806 6.8305 N.2 1 RES1 0.0000 5 C1 12.1698 10.7804 13.8306 C.2 1 RES1 0.0000 6 H1 11.9283 10.3083 14.6196 H 1 RES1 0.0000 7 C2 13.1081 10.2409 12.9568 C.2 1 RES1 0.0000 8 H2 13.5092 9.3979 13.1525 H 1 RES1 0.0000 9 C3 13.4605 10.9254 11.8026 C.2 1 RES1 0.0000 10 C4 12.8745 12.1562 11.5190 C.2 1 RES1 0.0000 11 H3 13.1179 12.6249 10.7300 H 1 RES1 0.0000 12 C5 11.9361 12.6957 12.3928 C.2 1 RES1 0.0000 13 H4 11.5370 13.5354 12.1972 H 1 RES1 0.0000 14 C6 11.5857 12.0078 13.5470 C.2 1 RES1 0.0000 15 C7 12.4521 8.8078 8.3303 C.2 1 RES1 0.0000 16 H5 11.5526 8.6122 8.0956 H 1 RES1 0.0000 17 C8 12.7266 9.4990 9.5041 C.2 1 RES1 0.0000 18 H6 12.0199 9.7722 10.0714 H 1 RES1 0.0000 19 C9 14.0446 9.7857 9.8497 C.2 1 RES1 0.0000 20 C10 15.0822 9.3844 9.0215 C.2 1 RES1 0.0000 21 H7 15.9817 9.5800 9.2563 H 1 RES1 0.0000 22 C11 14.8077 8.6931 7.8445 C.2 1 RES1 0.0000 23 N2 13.4936 8.4065 7.4989 N.2 1 RES1 0.0000 24 C12 15.8084 8.2682 6.9740 C.2 1 RES1 0.0000 25 C13 17.1517 8.5650 7.1664 C.2 1 RES1 0.0000 26 H8 17.4185 9.1416 7.8706 H 1 RES1 0.0000 27 C14 18.1115 8.0153 6.3219 C.2 1 RES1 0.0000 28 C15 17.7241 7.1690 5.2884 C.2 1 RES1 0.0000 29 H9 18.3822 6.7913 4.7145 H 1 RES1 0.0000 30 C16 16.3808 6.8722 5.0993 C.2 1 RES1 0.0000 31 H10 16.1180 6.2956 4.3918 H 1 RES1 0.0000 32 N3 15.4210 7.4252 5.9404 N.2 1 RES1 0.0000 33 C17 22.6109 6.9602 4.4886 C.2 1 RES1 0.0000 34 C18 22.0393 6.1685 5.4778 C.2 1 RES1 0.0000 35 H11 22.4102 5.3177 5.6796 H 1 RES1 0.0000 36 C19 20.9251 6.6227 6.1752 C.2 1 RES1 0.0000 37 H12 20.5334 6.0798 6.8501 H 1 RES1 0.0000 38 C20 20.3827 7.8683 5.8818 C.2 1 RES1 0.0000 39 C21 20.9543 8.6601 4.8906 C.2 1 RES1 0.0000 40 H13 20.5840 9.5125 4.6917 H 1 RES1 0.0000 41 C22 22.0685 8.2059 4.1955 C.2 1 RES1 0.0000 42 H14 22.4589 8.7471 3.5180 H 1 RES1 0.0000 43 F3 14.6563 4.4794 1.5493 F 1 RES1 0.0000 44 O2 19.3898 8.4132 6.5893 O.3 1 RES1 0.0000 45 N4 11.2503 7.0850 5.9946 N.2 1 RES1 0.0000 46 F5 13.6906 6.1540 0.6081 F 1 RES1 0.0000 47 O3 13.4097 6.0080 3.9457 O.co2 1 RES1 0.0000 48 N5 12.5071 8.8843 4.5724 N.2 1 RES1 0.0000 49 O4 14.6444 7.2826 2.5773 O.co2 1 RES1 0.0000 50 C23 13.8715 4.1958 7.2488 C.3 1 RES1 0.0000 51 H15 13.3826 3.4597 7.6945 H 1 RES1 0.0000 52 H16 14.3347 3.8273 6.4556 H 1 RES1 0.0000 53 C24 11.7103 5.1424 7.1859 C.2 1 RES1 0.0000 54 H17 11.4377 4.3938 7.7043 H 1 RES1 0.0000 55 C25 10.7602 6.1607 6.7882 C.2 1 RES1 0.0000 56 C26 9.4547 6.2248 7.1158 C.2 1 RES1 0.0000 57 H18 9.0898 5.5470 7.6717 H 1 RES1 0.0000 58 C27 8.6576 7.1993 6.6936 C.2 1 RES1 0.0000 59 H19 7.7446 7.2229 6.9577 H 1 RES1 0.0000 60 C28 9.1813 8.1738 5.8655 C.2 1 RES1 0.0000 61 H20 8.6362 8.8752 5.5296 H 1 RES1 0.0000 62 C29 10.5578 8.0895 5.5296 C.2 1 RES1 0.0000 63 C30 11.3287 9.0404 4.6559 C.2 1 RES1 0.0000 64 H21 10.8907 9.7452 4.1896 H 1 RES1 0.0000 65 C31 23.8592 6.4841 3.6764 C.3 1 RES1 0.0000 66 H22 23.6795 5.6010 3.2669 H 1 RES1 0.0000 67 H23 24.0553 7.1285 2.9507 H 1 RES1 0.0000 68 C32 13.9628 6.3192 2.8463 C.2 1 RES1 0.0000 69 C33 13.7097 5.3953 1.7704 C.3 1 RES1 0.0000 70 C6X 14.8623 4.7973 8.1890 C.2 1 RES1 0.0000 71 C1X 16.2173 4.6894 7.9054 C.2 1 RES1 0.0000 72 H1X 16.5054 4.2443 7.1164 H 1 RES1 0.0000 73 C2X 17.1537 5.2323 8.7792 C.2 1 RES1 0.0000 74 H2X 18.0843 5.1581 8.5835 H 1 RES1 0.0000 75 C3X 16.7371 5.8797 9.9334 C.2 1 RES1 0.0000 76 O1X 17.7008 6.4698 10.7191 O.3 1 RES1 0.0000 77 C9X 18.0161 5.8157 11.8863 C.2 1 RES1 0.0000 78 C8X 17.6054 4.5309 12.2319 C.2 1 RES1 0.0000 79 C7X 18.0668 3.9475 13.4057 C.2 1 RES1 0.0000 80 H5X 17.7864 3.0708 13.6404 H 1 RES1 0.0000 81 N2X 18.9351 4.6489 14.2371 N.2 1 RES1 0.0000 82 Zn1X 19.9681 3.9024 16.0694 Zn 1 RES1 2.0000 83 N1X 21.3492 2.5785 14.9055 N.2 1 RES1 0.0000 84 C23X 22.7706 2.8708 14.4872 C.3 1 RES1 0.0000 85 C6A 22.7450 4.0296 13.5470 C.2 1 RES1 0.0000 86 C1A 23.5160 5.1491 13.8306 C.2 1 RES1 0.0000 87 H1A 24.0455 5.1761 14.6196 H 1 RES1 0.0000 88 C2A 23.5141 6.2315 12.9568 C.2 1 RES1 0.0000 89 H2A 24.0436 7.0004 13.1525 H 1 RES1 0.0000 90 C3A 22.7450 6.1944 11.8026 C.2 1 RES1 0.0000 91 O1A 22.7158 7.3241 11.0169 O.3 1 RES1 0.0000 92 C9A 23.4401 7.2701 9.8497 C.2 1 RES1 0.0000 93 C8A 24.3473 6.2720 9.5041 C.2 1 RES1 0.0000 94 C7A 25.0832 6.3799 8.3303 C.2 1 RES1 0.0000 95 H5A 25.7023 5.6988 8.0956 H 1 RES1 0.0000 96 N2A 24.9099 7.4826 7.4989 N.2 1 RES1 0.0000 97 Zn1A 26.0730 8.0039 5.6666 Zn 1 RES1 2.0000 98 N1A 27.9100 8.5380 6.8305 N.2 1 RES1 0.0000 99 C23A 28.3676 9.9152 7.2488 C.3 1 RES1 0.0000 100 C6V 27.3513 10.4724 8.1890 C.2 1 RES1 0.0000 101 C1V 26.7672 11.6999 7.9054 C.2 1 RES1 0.0000 102 H1V 27.0087 12.1720 7.1164 H 1 RES1 0.0000 103 C2V 25.8289 12.2394 8.7792 C.2 1 RES1 0.0000 104 H2V 25.4278 13.0824 8.5835 H 1 RES1 0.0000 105 C3V 25.4765 11.5549 9.9334 C.2 1 RES1 0.0000 106 O1V 24.4836 12.0944 10.7191 O.3 1 RES1 0.0000 107 C9V 24.8924 12.6946 11.8863 C.2 1 RES1 0.0000 108 C8V 26.2104 12.9812 12.2319 C.2 1 RES1 0.0000 109 C7V 26.4849 13.6725 13.4057 C.2 1 RES1 0.0000 110 H5V 27.3844 13.8681 13.6404 H 1 RES1 0.0000 111 N2V 25.4434 14.0738 14.2371 N.2 1 RES1 0.0000 112 Zn1V 25.5734 15.3417 16.0694 Zn 1 RES1 2.0000 113 N1V 26.0294 17.1997 14.9055 N.2 1 RES1 0.0000 114 C23V 25.0655 18.2845 14.4872 C.3 1 RES1 0.0000 115 C6B 24.0747 17.6830 13.5470 C.2 1 RES1 0.0000 116 C1B 22.7197 17.7909 13.8306 C.2 1 RES1 0.0000 117 H1B 22.4316 18.2360 14.6196 H 1 RES1 0.0000 118 C2B 21.7833 17.2480 12.9568 C.2 1 RES1 0.0000 119 H2B 20.8527 17.3222 13.1525 H 1 RES1 0.0000 120 C3B 22.1999 16.6006 11.8026 C.2 1 RES1 0.0000 121 O1B 21.2362 16.0105 11.0169 O.3 1 RES1 0.0000 122 C9B 20.9209 16.6646 9.8497 C.2 1 RES1 0.0000 123 C8B 21.3316 17.9494 9.5041 C.2 1 RES1 0.0000 124 C7B 20.8702 18.5327 8.3303 C.2 1 RES1 0.0000 125 H5B 21.1506 19.4095 8.0956 H 1 RES1 0.0000 126 N2B 20.0019 17.8314 7.4989 N.2 1 RES1 0.0000 127 Zn1B 18.9689 18.5779 5.6666 Zn 1 RES1 2.0000 128 N1B 17.5878 19.9018 6.8305 N.2 1 RES1 0.0000 129 C23B 16.1664 19.6094 7.2488 C.3 1 RES1 0.0000 130 C6W 16.1920 18.4507 8.1890 C.2 1 RES1 0.0000 131 C1W 15.4210 17.3312 7.9054 C.2 1 RES1 0.0000 132 H1W 14.8915 17.3042 7.1164 H 1 RES1 0.0000 133 C2W 15.4229 16.2488 8.7792 C.2 1 RES1 0.0000 134 H2W 14.8934 15.4799 8.5835 H 1 RES1 0.0000 135 C3W 16.1920 16.2858 9.9334 C.2 1 RES1 0.0000 136 O1W 16.2212 15.1562 10.7191 O.3 1 RES1 0.0000 137 C9W 15.4969 15.2102 11.8863 C.2 1 RES1 0.0000 138 C8W 14.5897 16.2083 12.2319 C.2 1 RES1 0.0000 139 C7W 13.8538 16.1004 13.4057 C.2 1 RES1 0.0000 140 H5W 13.2347 16.7815 13.6404 H 1 RES1 0.0000 141 N2W 14.0271 14.9977 14.2371 N.2 1 RES1 0.0000 142 Zn1W 12.8640 14.4764 16.0694 Zn 1 RES1 2.0000 143 N1W 11.0270 13.9423 14.9055 N.2 1 RES1 0.0000 144 C23W 10.5694 12.5651 14.4872 C.3 1 RES1 0.0000 145 N5A 24.9894 6.3893 4.5724 N.2 1 RES1 0.0000 146 N3A 24.7961 9.6424 5.9404 N.2 1 RES1 0.0000 147 C12A 23.8723 9.5564 6.9740 C.2 1 RES1 0.0000 148 C11A 24.0047 8.4773 7.8445 C.2 1 RES1 0.0000 149 C10A 23.2688 8.3694 9.0215 C.2 1 RES1 0.0000 150 H7A 22.6497 9.0506 9.2563 H 1 RES1 0.0000 151 C13A 22.9436 10.5714 7.1664 C.2 1 RES1 0.0000 152 H8A 22.3109 10.5140 7.8706 H 1 RES1 0.0000 153 C14A 22.9397 11.6774 6.3219 C.2 1 RES1 0.0000 154 C15A 23.8664 11.7651 5.2884 C.2 1 RES1 0.0000 155 H9A 23.8645 12.5238 4.7145 H 1 RES1 0.0000 156 C16A 24.7951 10.7501 5.0993 C.2 1 RES1 0.0000 157 H10A 25.4259 10.8108 4.3918 H 1 RES1 0.0000 158 O2A 21.9560 12.5855 6.5893 O.3 1 RES1 0.0000 159 C20A 21.9315 13.7178 5.8818 C.2 1 RES1 0.0000 160 C19A 22.7390 14.8104 6.1752 C.2 1 RES1 0.0000 161 C18A 22.5753 16.0024 5.4778 C.2 1 RES1 0.0000 162 C17A 21.6038 16.1015 4.4886 C.2 1 RES1 0.0000 163 C22A 20.7963 15.0090 4.1955 C.2 1 RES1 0.0000 164 C21A 20.9600 13.8169 4.8906 C.2 1 RES1 0.0000 165 H13A 20.4069 13.0700 4.6917 H 1 RES1 0.0000 166 H14A 20.1324 15.0764 3.5180 H 1 RES1 0.0000 167 C31A 21.3920 17.4206 3.6764 C.3 1 RES1 0.0000 168 N5B 20.9090 18.4468 4.5724 N.2 1 RES1 0.0000 169 N3B 18.1884 16.6528 5.9404 N.2 1 RES1 0.0000 170 C12B 18.7248 15.8958 6.9740 C.2 1 RES1 0.0000 171 C11B 19.5931 16.5500 7.8445 C.2 1 RES1 0.0000 172 C10B 20.0545 15.9666 9.0215 C.2 1 RES1 0.0000 173 H7B 19.7742 15.0899 9.2563 H 1 RES1 0.0000 174 C13B 18.3101 14.5841 7.1664 C.2 1 RES1 0.0000 175 H8B 18.6761 14.0648 7.8706 H 1 RES1 0.0000 176 C14B 17.3542 14.0277 6.3219 C.2 1 RES1 0.0000 177 C15B 16.8149 14.7864 5.2884 C.2 1 RES1 0.0000 178 H9B 16.1589 14.4054 4.7145 H 1 RES1 0.0000 179 C16B 17.2296 16.0981 5.0993 C.2 1 RES1 0.0000 180 H10B 16.8617 16.6141 4.3918 H 1 RES1 0.0000 181 O2B 17.0597 12.7217 6.5893 O.3 1 RES1 0.0000 182 C20B 16.0913 12.1343 5.8818 C.2 1 RES1 0.0000 183 C19B 14.7414 12.2874 6.1752 C.2 1 RES1 0.0000 184 C18B 13.7909 11.5496 5.4778 C.2 1 RES1 0.0000 185 C17B 14.1908 10.6587 4.4886 C.2 1 RES1 0.0000 186 C22B 15.5407 10.5056 4.1955 C.2 1 RES1 0.0000 187 C21B 16.4912 11.2434 4.8906 C.2 1 RES1 0.0000 188 H13B 17.4146 11.1379 4.6917 H 1 RES1 0.0000 189 H14B 15.8143 9.8969 3.5180 H 1 RES1 0.0000 190 C31B 13.1543 9.8157 3.6764 C.3 1 RES1 0.0000 191 H22B 12.4793 10.4129 3.2669 H 1 RES1 0.0000 192 H23B 13.6143 9.3237 2.9507 H 1 RES1 0.0000 193 H11B 12.8687 11.6538 5.6796 H 1 RES1 0.0000 194 H12B 14.4670 12.8981 6.8501 H 1 RES1 0.0000 195 N4B 19.9792 20.4349 5.9946 N.2 1 RES1 0.0000 196 C25B 19.4237 21.3214 6.7882 C.2 1 RES1 0.0000 197 C24B 18.0668 21.0078 7.1859 C.2 1 RES1 0.0000 198 H17B 17.5547 21.6182 7.7043 H 1 RES1 0.0000 199 C26B 20.1320 22.4200 7.1158 C.2 1 RES1 0.0000 200 H18B 19.7274 23.0749 7.6717 H 1 RES1 0.0000 201 C27B 21.3745 22.6230 6.6936 C.2 1 RES1 0.0000 202 H19B 21.8514 23.4020 6.9577 H 1 RES1 0.0000 203 C28B 21.9566 21.6822 5.8655 C.2 1 RES1 0.0000 204 H20B 22.8366 21.8036 5.5296 H 1 RES1 0.0000 205 C29B 21.1954 20.5324 5.5296 C.2 1 RES1 0.0000 206 C30B 21.6334 19.3892 4.6559 C.2 1 RES1 0.0000 207 H21B 22.4628 19.4162 4.1896 H 1 RES1 0.0000 208 O3B 17.9667 19.1033 3.9457 O.co2 1 RES1 0.0000 209 C32B 17.9597 18.4687 2.8463 C.2 1 RES1 0.0000 210 O4B 18.4532 17.3967 2.5773 O.co2 1 RES1 0.0000 211 C33B 17.2861 19.1498 1.7704 C.3 1 RES1 0.0000 212 F1B 17.3425 20.5020 1.7508 F 1 RES1 0.0000 213 F3B 16.0197 18.7880 1.5493 F 1 RES1 0.0000 214 F5B 17.9527 18.7870 0.6081 F 1 RES1 0.0000 215 H22A 22.2467 17.7066 3.2669 H 1 RES1 0.0000 216 H23A 20.7359 17.2682 2.9507 H 1 RES1 0.0000 217 H11A 23.1266 16.7489 5.6796 H 1 RES1 0.0000 218 H12A 23.4050 14.7426 6.8501 H 1 RES1 0.0000 219 N4A 27.1761 6.2005 5.9946 N.2 1 RES1 0.0000 220 C25A 28.2215 6.2383 6.7882 C.2 1 RES1 0.0000 221 C24A 28.6284 7.5702 7.1859 C.2 1 RES1 0.0000 222 H17A 29.4130 7.7085 7.7043 H 1 RES1 0.0000 223 C26A 28.8188 5.0756 7.1158 C.2 1 RES1 0.0000 224 H18A 29.5882 5.0985 7.6717 H 1 RES1 0.0000 225 C27A 28.3734 3.8981 6.6936 C.2 1 RES1 0.0000 226 H19A 28.8095 3.0955 6.9577 H 1 RES1 0.0000 227 C28A 27.2676 3.8644 5.8655 C.2 1 RES1 0.0000 228 H20A 26.9327 3.0416 5.5296 H 1 RES1 0.0000 229 C29A 26.6524 5.0985 5.5296 C.2 1 RES1 0.0000 230 C30A 25.4434 5.2907 4.6559 C.2 1 RES1 0.0000 231 H21A 25.0521 4.5590 4.1896 H 1 RES1 0.0000 232 O3A 27.0291 8.6092 3.9457 O.co2 1 RES1 0.0000 233 C32A 26.4830 8.9325 2.8463 C.2 1 RES1 0.0000 234 O4A 25.3079 9.0411 2.5773 O.co2 1 RES1 0.0000 235 C33A 27.4097 9.1753 1.7704 C.3 1 RES1 0.0000 236 F1A 28.5525 8.4503 1.7508 F 1 RES1 0.0000 237 F3A 27.7296 10.4530 1.5493 F 1 RES1 0.0000 238 F5A 26.7622 8.7795 0.6081 F 1 RES1 0.0000 239 H15W 9.6875 12.6204 14.0415 H 1 RES1 0.0000 240 H16W 10.4818 11.9797 15.2804 H 1 RES1 0.0000 241 C24W 10.3086 14.9101 14.5501 C.2 1 RES1 0.0000 242 H17W 9.5240 14.7718 14.0317 H 1 RES1 0.0000 243 C25W 10.7155 16.2420 14.9478 C.2 1 RES1 0.0000 244 N4W 11.7609 16.2798 15.7414 N.2 1 RES1 0.0000 245 N3W 14.1409 12.8379 15.7956 N.2 1 RES1 0.0000 246 C12W 15.0647 12.9239 14.7620 C.2 1 RES1 0.0000 247 C11W 14.9323 14.0030 13.8915 C.2 1 RES1 0.0000 248 C10W 15.6682 14.1109 12.7145 C.2 1 RES1 0.0000 249 H7W 16.2873 13.4297 12.4797 H 1 RES1 0.0000 250 C13W 15.9934 11.9089 14.5696 C.2 1 RES1 0.0000 251 H8W 16.6261 11.9663 13.8654 H 1 RES1 0.0000 252 C14W 15.9973 10.8029 15.4141 C.2 1 RES1 0.0000 253 C15W 15.0706 10.7152 16.4476 C.2 1 RES1 0.0000 254 H9W 15.0725 9.9565 17.0215 H 1 RES1 0.0000 255 C16W 14.1419 11.7302 16.6367 C.2 1 RES1 0.0000 256 H10W 13.5111 11.6695 17.3442 H 1 RES1 0.0000 257 O2W 16.9810 9.8948 15.1467 O.3 1 RES1 0.0000 258 C20W 17.0055 8.7625 15.8542 C.2 1 RES1 0.0000 259 C19W 16.1980 7.6699 15.5608 C.2 1 RES1 0.0000 260 C18W 16.3617 6.4779 16.2582 C.2 1 RES1 0.0000 261 C17W 17.3332 6.3788 17.2474 C.2 1 RES1 0.0000 262 C22W 18.1407 7.4713 17.5405 C.2 1 RES1 0.0000 263 C21W 17.9770 8.6633 16.8454 C.2 1 RES1 0.0000 264 H13W 18.5301 9.4102 17.0443 H 1 RES1 0.0000 265 H14W 18.8046 7.4039 18.2180 H 1 RES1 0.0000 266 C31W 17.5450 5.0596 18.0596 C.3 1 RES1 0.0000 267 N5X 18.0280 4.0335 17.1636 N.2 1 RES1 0.0000 268 N3X 20.7486 5.8275 15.7956 N.2 1 RES1 0.0000 269 C12X 20.2122 6.5845 14.7620 C.2 1 RES1 0.0000 270 C11X 19.3439 5.9303 13.8915 C.2 1 RES1 0.0000 271 C10X 18.8825 6.5137 12.7145 C.2 1 RES1 0.0000 272 H7X 19.1628 7.3904 12.4797 H 1 RES1 0.0000 273 C13X 20.6269 7.8962 14.5696 C.2 1 RES1 0.0000 274 H8X 20.2609 8.4155 13.8654 H 1 RES1 0.0000 275 C14X 21.5828 8.4526 15.4141 C.2 1 RES1 0.0000 276 C15X 22.1221 7.6939 16.4476 C.2 1 RES1 0.0000 277 H9X 22.7781 8.0749 17.0215 H 1 RES1 0.0000 278 C16X 21.7074 6.3822 16.6367 C.2 1 RES1 0.0000 279 H10X 22.0753 5.8662 17.3442 H 1 RES1 0.0000 280 O2X 21.8773 9.7586 15.1467 O.3 1 RES1 0.0000 281 C20X 22.8457 10.3460 15.8542 C.2 1 RES1 0.0000 282 C19X 24.1956 10.1929 15.5608 C.2 1 RES1 0.0000 283 C18X 25.1461 10.9307 16.2582 C.2 1 RES1 0.0000 284 C17X 24.7462 11.8216 17.2474 C.2 1 RES1 0.0000 285 C22X 23.3963 11.9747 17.5405 C.2 1 RES1 0.0000 286 C21X 22.4458 11.2369 16.8454 C.2 1 RES1 0.0000 287 H13X 21.5224 11.3424 17.0443 H 1 RES1 0.0000 288 H14X 23.1227 12.5833 18.2180 H 1 RES1 0.0000 289 C31X 25.7827 12.6646 18.0596 C.3 1 RES1 0.0000 290 N5V 26.4299 13.5960 17.1636 N.2 1 RES1 0.0000 291 N3V 23.5160 15.0550 15.7956 N.2 1 RES1 0.0000 292 C12V 23.1286 14.2120 14.7620 C.2 1 RES1 0.0000 293 C11V 24.1293 13.7872 13.8915 C.2 1 RES1 0.0000 294 C10V 23.8548 13.0959 12.7145 C.2 1 RES1 0.0000 295 H7V 22.9553 12.9003 12.4797 H 1 RES1 0.0000 296 C13V 21.7853 13.9153 14.5696 C.2 1 RES1 0.0000 297 H8V 21.5185 13.3387 13.8654 H 1 RES1 0.0000 298 C14V 20.8255 14.4649 15.4141 C.2 1 RES1 0.0000 299 C15V 21.2129 15.3113 16.4476 C.2 1 RES1 0.0000 300 H9V 20.5548 15.6890 17.0215 H 1 RES1 0.0000 301 C16V 22.5562 15.6081 16.6367 C.2 1 RES1 0.0000 302 H10V 22.8190 16.1847 17.3442 H 1 RES1 0.0000 303 O2V 19.5472 14.0670 15.1467 O.3 1 RES1 0.0000 304 C20V 18.5543 14.6120 15.8542 C.2 1 RES1 0.0000 305 C19V 18.0119 15.8576 15.5608 C.2 1 RES1 0.0000 306 C18V 16.8977 16.3118 16.2582 C.2 1 RES1 0.0000 307 C17V 16.3261 15.5201 17.2474 C.2 1 RES1 0.0000 308 C22V 16.8685 14.2744 17.5405 C.2 1 RES1 0.0000 309 C21V 17.9827 13.8202 16.8454 C.2 1 RES1 0.0000 310 H13V 18.3530 12.9678 17.0443 H 1 RES1 0.0000 311 H14V 16.4781 13.7332 18.2180 H 1 RES1 0.0000 312 C31V 15.0778 15.9962 18.0596 C.3 1 RES1 0.0000 313 N5W 13.9476 16.0909 17.1636 N.2 1 RES1 0.0000 314 O3W 11.9079 13.8711 17.7903 O.co2 1 RES1 0.0000 315 C32W 12.4540 13.5477 18.8897 C.2 1 RES1 0.0000 316 O4W 13.6291 13.4392 19.1587 O.co2 1 RES1 0.0000 317 C33W 11.5273 13.3050 19.9656 C.3 1 RES1 0.0000 318 F1W 10.3845 14.0299 19.9852 F 1 RES1 0.0000 319 F3W 11.2074 12.0273 20.1867 F 1 RES1 0.0000 320 F5W 12.1748 13.7008 21.1279 F 1 RES1 0.0000 321 C30W 13.4936 17.1896 17.0801 C.2 1 RES1 0.0000 322 C29W 12.2846 17.3818 16.2064 C.2 1 RES1 0.0000 323 C28W 11.6694 18.6159 15.8705 C.2 1 RES1 0.0000 324 C27W 10.5636 18.5822 15.0424 C.2 1 RES1 0.0000 325 C26W 10.1182 17.4047 14.6202 C.2 1 RES1 0.0000 326 H18W 9.3488 17.3818 14.0643 H 1 RES1 0.0000 327 H19W 10.1275 19.3848 14.7783 H 1 RES1 0.0000 328 H20W 12.0043 19.4387 16.2064 H 1 RES1 0.0000 329 H21W 13.8849 17.9213 17.5464 H 1 RES1 0.0000 330 H22V 15.2575 16.8793 18.4691 H 1 RES1 0.0000 331 H23V 14.8817 15.3518 18.7853 H 1 RES1 0.0000 332 H11V 16.5268 17.1626 16.0564 H 1 RES1 0.0000 333 H12V 18.4036 16.4005 14.8859 H 1 RES1 0.0000 334 N4V 27.6867 15.3953 15.7414 N.2 1 RES1 0.0000 335 C25V 28.1768 16.3196 14.9478 C.2 1 RES1 0.0000 336 C24V 27.2267 17.3379 14.5501 C.2 1 RES1 0.0000 337 H17V 27.4993 18.0865 14.0317 H 1 RES1 0.0000 338 C26V 29.4823 16.2555 14.6202 C.2 1 RES1 0.0000 339 H18V 29.8472 16.9333 14.0643 H 1 RES1 0.0000 340 C27V 30.2794 15.2810 15.0424 C.2 1 RES1 0.0000 341 H19V 31.1924 15.2574 14.7783 H 1 RES1 0.0000 342 C28V 29.7557 14.3065 15.8705 C.2 1 RES1 0.0000 343 H20V 30.3008 13.6051 16.2064 H 1 RES1 0.0000 344 C29V 28.3792 14.3908 16.2064 C.2 1 RES1 0.0000 345 C30V 27.6083 13.4398 17.0801 C.2 1 RES1 0.0000 346 H21V 28.0463 12.7351 17.5464 H 1 RES1 0.0000 347 O3V 25.5273 16.4723 17.7903 O.co2 1 RES1 0.0000 348 C32V 24.9742 16.1611 18.8897 C.2 1 RES1 0.0000 349 O4V 24.2926 15.1977 19.1587 O.co2 1 RES1 0.0000 350 C33V 25.2273 17.0850 19.9656 C.3 1 RES1 0.0000 351 F1V 26.4265 17.7122 19.9852 F 1 RES1 0.0000 352 F3V 24.2807 18.0009 20.1867 F 1 RES1 0.0000 353 F5V 25.2464 16.3263 21.1279 F 1 RES1 0.0000 354 H22X 26.4577 12.0674 18.4691 H 1 RES1 0.0000 355 H23X 25.3227 13.1566 18.7853 H 1 RES1 0.0000 356 H11X 26.0683 10.8265 16.0564 H 1 RES1 0.0000 357 H12X 24.4700 9.5822 14.8859 H 1 RES1 0.0000 358 N4X 18.9578 2.0454 15.7414 N.2 1 RES1 0.0000 359 C25X 19.5133 1.1589 14.9478 C.2 1 RES1 0.0000 360 C24X 20.8702 1.4725 14.5501 C.2 1 RES1 0.0000 361 H17X 21.3823 0.8621 14.0317 H 1 RES1 0.0000 362 C26X 18.8050 0.0602 14.6202 C.2 1 RES1 0.0000 363 H18X 19.2096 -0.5946 14.0643 H 1 RES1 0.0000 364 C27X 17.5625 -0.1427 15.0424 C.2 1 RES1 0.0000 365 H19X 17.0856 -0.9217 14.7783 H 1 RES1 0.0000 366 C28X 16.9804 0.7981 15.8705 C.2 1 RES1 0.0000 367 H20X 16.1004 0.6767 16.2064 H 1 RES1 0.0000 368 C29X 17.7416 1.9479 16.2064 C.2 1 RES1 0.0000 369 C30X 17.3036 3.0910 17.0801 C.2 1 RES1 0.0000 370 H21X 16.4742 3.0641 17.5464 H 1 RES1 0.0000 371 O3X 20.9703 3.3770 17.7903 O.co2 1 RES1 0.0000 372 C32X 20.9773 4.0116 18.8897 C.2 1 RES1 0.0000 373 O4X 20.4838 5.0836 19.1587 O.co2 1 RES1 0.0000 374 C33X 21.6509 3.3305 19.9656 C.3 1 RES1 0.0000 375 F1X 21.5945 1.9783 19.9852 F 1 RES1 0.0000 376 F3X 22.9173 3.6923 20.1867 F 1 RES1 0.0000 377 F5X 20.9843 3.6933 21.1279 F 1 RES1 0.0000 378 H22W 16.6903 4.7737 18.4691 H 1 RES1 0.0000 379 H23W 18.2011 5.2121 18.7853 H 1 RES1 0.0000 380 H11W 15.8104 5.7313 16.0564 H 1 RES1 0.0000 381 H12W 15.5320 7.7377 14.8859 H 1 RES1 0.0000 382 H6W 14.4729 16.9569 11.6646 H 1 RES1 0.0000 383 C4W 16.9649 17.4087 10.2170 C.2 1 RES1 0.0000 384 H3W 17.4924 17.4323 11.0060 H 1 RES1 0.0000 385 C5W 16.9629 18.4912 9.3432 C.2 1 RES1 0.0000 386 H4W 17.4905 19.2566 9.5388 H 1 RES1 0.0000 387 H15B 15.7734 20.4009 7.6945 H 1 RES1 0.0000 388 H16B 15.6157 19.3926 6.4556 H 1 RES1 0.0000 389 H6B 21.9215 18.4248 10.0714 H 1 RES1 0.0000 390 C4B 23.5588 16.4927 11.5190 C.2 1 RES1 0.0000 391 H3B 23.8431 16.0476 10.7300 H 1 RES1 0.0000 392 C5B 24.4953 17.0356 12.3928 C.2 1 RES1 0.0000 393 H4B 25.4220 16.9614 12.1972 H 1 RES1 0.0000 394 H15V 25.5544 19.0206 14.0415 H 1 RES1 0.0000 395 H16V 24.6023 18.6530 15.2804 H 1 RES1 0.0000 396 H6V 26.9171 12.7081 11.6646 H 1 RES1 0.0000 397 C4V 26.0625 10.3241 10.2170 C.2 1 RES1 0.0000 398 H3V 25.8191 9.8554 11.0060 H 1 RES1 0.0000 399 C5V 27.0009 9.7845 9.3432 C.2 1 RES1 0.0000 400 H4V 27.4000 8.9449 9.5388 H 1 RES1 0.0000 401 H15A 29.2495 9.8599 7.6945 H 1 RES1 0.0000 402 H16A 28.4552 10.5005 6.4556 H 1 RES1 0.0000 403 H6A 24.4641 5.5234 10.0714 H 1 RES1 0.0000 404 C4A 21.9721 5.0716 11.5190 C.2 1 RES1 0.0000 405 H3A 21.4446 5.0479 10.7300 H 1 RES1 0.0000 406 C5A 21.9741 3.9891 12.3928 C.2 1 RES1 0.0000 407 H4A 21.4465 3.2237 12.1972 H 1 RES1 0.0000 408 H15X 23.1636 2.0794 14.0415 H 1 RES1 0.0000 409 H16X 23.3213 3.0877 15.2804 H 1 RES1 0.0000 410 H6X 17.0155 4.0554 11.6646 H 1 RES1 0.0000 411 C4X 15.3782 5.9876 10.2170 C.2 1 RES1 0.0000 412 H3X 15.0939 6.4327 11.0060 H 1 RES1 0.0000 413 C5X 14.4417 5.4447 9.3432 C.2 1 RES1 0.0000 414 H4X 13.5150 5.5189 9.5388 H 1 RES1 0.0000 415 Zn2 7.9833 11.2424 2.7159 Zn 2 RES2 0.0000 416 F7 9.4710 7.3511 0.6857 F 2 RES2 0.0000 417 F8 10.9436 8.2413 -0.1262 F 2 RES2 0.0000 418 F9 11.0040 7.8198 1.7472 F 2 RES2 0.0000 419 O5 7.0262 11.9539 1.1835 O.co2 2 RES2 -1.0000 420 O6 5.6147 10.2105 1.0759 O.co2 2 RES2 0.0000 421 C34 10.1431 8.5178 0.9553 C.3 2 RES2 0.0000 422 F10 5.9009 13.0397 -0.9260 F 2 RES2 0.0000 423 F11 4.6199 11.2660 -1.1509 F 2 RES2 0.0000 424 F12 4.1955 12.7025 0.4402 F 2 RES2 0.0000 425 C35 6.0722 11.4413 0.7140 C.2 2 RES2 0.0000 426 C36 5.1669 12.1191 -0.3032 C.3 2 RES2 0.0000 427 O7 10.0672 10.5916 0.7075 O.co2 2 RES2 0.0000 428 O8 8.9360 9.4282 2.2203 O.co2 2 RES2 -1.0000 429 C37 9.6213 9.8261 1.3628 C.2 2 RES2 0.0000 430 O5FA 7.0262 10.5264 4.2505 O.co2 2 RES2 -1.0000 431 C35FA 6.0722 11.0389 4.7200 C.2 2 RES2 0.0000 432 O6FA 5.6147 12.2697 4.3581 O.co2 2 RES2 0.0000 433 C36FA 5.1669 10.3612 5.7372 C.3 2 RES2 0.0000 434 F10FA 5.9009 9.4406 6.3600 F 2 RES2 0.0000 435 F11FA 4.6199 11.2143 6.5849 F 2 RES2 0.0000 436 F12FA 4.1955 9.7778 4.9938 F 2 RES2 0.0000 437 O8FA 8.9360 13.0521 3.2137 O.co2 2 RES2 -1.0000 438 C37FA 9.6213 12.6542 4.0712 C.2 2 RES2 0.0000 439 C34FA 10.1431 13.9625 4.4787 C.3 2 RES2 0.0000 440 F7FA 9.4710 15.1292 4.7483 F 2 RES2 0.0000 441 F8FA 10.9436 14.2390 5.5602 F 2 RES2 0.0000 442 F9FA 11.0040 14.6605 3.6868 F 2 RES2 0.0000 443 O7FA 10.0672 11.8887 4.7265 O.co2 2 RES2 0.0000 444 F2? 12.4910 5.3615 1.2553 F 3 RES3 0.0000 445 F4? 14.4417 5.0109 0.7727 F 4 RES4 0.0000 446 F6? 13.6069 4.0997 2.3051 F 5 RES5 0.0000 @BOND 1 1 4 1 2 2 69 1 3 3 9 1 4 4 50 1 5 5 6 1 6 7 5 1 7 8 7 1 8 9 7 2 9 10 9 1 10 11 10 1 11 12 10 2 12 13 12 1 13 14 5 2 14 15 16 1 15 17 15 2 16 18 17 1 17 19 3 1 18 20 19 2 19 21 20 1 20 22 20 1 21 23 1 1 22 24 22 1 23 25 24 1 24 26 25 1 25 27 25 2 26 28 27 1 27 29 28 1 28 30 28 2 29 31 30 1 30 32 1 1 31 33 34 2 32 34 35 1 33 36 34 1 34 37 36 1 35 38 36 2 36 39 38 1 37 40 39 1 38 41 33 1 39 42 41 1 40 43 69 1 41 44 27 1 42 45 1 1 43 46 69 1 44 47 1 1 45 48 1 1 46 49 68 2 47 50 51 1 48 52 50 1 49 53 4 2 50 54 53 1 51 55 45 1 52 56 55 2 53 57 56 1 54 58 56 1 55 59 58 1 56 60 58 2 57 61 60 1 58 62 45 2 59 63 48 2 60 64 63 1 61 65 33 1 62 66 65 1 63 67 65 1 64 68 47 1 65 69 68 1 66 70 50 1 67 71 70 2 68 72 71 1 69 73 71 1 70 74 73 1 71 75 73 2 72 76 75 1 73 77 76 1 74 78 77 1 75 79 78 2 76 80 79 1 77 81 79 1 78 82 81 1 79 83 82 1 80 84 83 1 81 85 84 1 82 86 85 2 83 87 86 1 84 88 86 1 85 89 88 1 86 90 88 2 87 91 90 1 88 92 91 1 89 93 92 1 90 94 93 2 91 95 94 1 92 96 94 1 93 97 96 1 94 98 97 1 95 99 98 1 96 100 99 1 97 101 100 2 98 102 101 1 99 103 101 1 100 104 103 1 101 105 103 2 102 106 105 1 103 107 106 1 104 108 107 1 105 109 108 2 106 110 109 1 107 111 109 1 108 112 111 1 109 113 112 1 110 114 113 1 111 115 114 1 112 116 115 2 113 117 116 1 114 118 116 1 115 119 118 1 116 120 118 2 117 121 120 1 118 122 121 1 119 123 122 1 120 124 123 2 121 125 124 1 122 126 124 1 123 127 126 1 124 128 127 1 125 129 128 1 126 130 129 1 127 131 130 2 128 132 131 1 129 133 131 1 130 134 133 1 131 135 133 2 132 136 135 1 133 137 136 1 134 138 137 1 135 139 138 2 136 140 139 1 137 141 139 1 138 142 141 1 139 143 142 1 140 144 14 1 141 145 65 1 142 146 97 1 143 147 146 2 144 148 96 2 145 149 92 2 146 150 149 1 147 151 147 1 148 152 151 1 149 153 151 2 150 154 153 1 151 155 154 1 152 156 146 1 153 157 156 1 154 158 153 1 155 159 158 1 156 160 159 2 157 161 160 1 158 162 161 2 159 163 162 1 160 164 159 1 161 165 164 1 162 166 163 1 163 167 162 1 164 168 127 1 165 169 127 1 166 170 169 2 167 171 126 2 168 172 122 2 169 173 172 1 170 174 170 1 171 175 174 1 172 176 174 2 173 177 176 1 174 178 177 1 175 179 169 1 176 180 179 1 177 181 176 1 178 182 181 1 179 183 182 2 180 184 183 1 181 185 184 2 182 186 185 1 183 187 182 1 184 188 187 1 185 189 186 1 186 190 48 1 187 191 190 1 188 192 190 1 189 193 184 1 190 194 183 1 191 195 127 1 192 196 195 1 193 197 128 2 194 198 197 1 195 199 196 2 196 200 199 1 197 201 199 1 198 202 201 1 199 203 201 2 200 204 203 1 201 205 195 2 202 206 168 2 203 207 206 1 204 208 127 1 205 209 208 1 206 210 209 2 207 211 209 1 208 212 211 1 209 213 211 1 210 214 211 1 211 215 167 1 212 216 167 1 213 217 161 1 214 218 160 1 215 219 97 1 216 220 219 1 217 221 98 2 218 222 221 1 219 223 220 2 220 224 223 1 221 225 223 1 222 226 225 1 223 227 225 2 224 228 227 1 225 229 219 2 226 230 145 2 227 231 230 1 228 232 97 1 229 233 232 1 230 234 233 2 231 235 233 1 232 236 235 1 233 237 235 1 234 238 235 1 235 239 144 1 236 240 144 1 237 241 143 2 238 242 241 1 239 243 241 1 240 244 142 1 241 245 142 1 242 246 245 2 243 247 141 2 244 248 137 2 245 249 248 1 246 250 246 1 247 251 250 1 248 252 250 2 249 253 252 1 250 254 253 1 251 255 245 1 252 256 255 1 253 257 252 1 254 258 257 1 255 259 258 2 256 260 259 1 257 261 260 2 258 262 261 1 259 263 258 1 260 264 263 1 261 265 262 1 262 266 261 1 263 267 82 1 264 268 82 1 265 269 268 2 266 270 81 2 267 271 77 2 268 272 271 1 269 273 269 1 270 274 273 1 271 275 273 2 272 276 275 1 273 277 276 1 274 278 268 1 275 279 278 1 276 280 275 1 277 281 280 1 278 282 281 2 279 283 282 1 280 284 283 2 281 285 284 1 282 286 281 1 283 287 286 1 284 288 285 1 285 289 284 1 286 290 112 1 287 291 112 1 288 292 291 2 289 293 111 2 290 294 107 2 291 295 294 1 292 296 292 1 293 297 296 1 294 298 296 2 295 299 298 1 296 300 299 1 297 301 291 1 298 302 301 1 299 303 298 1 300 304 303 1 301 305 304 2 302 306 305 1 303 307 306 2 304 308 307 1 305 309 304 1 306 310 309 1 307 311 308 1 308 312 307 1 309 313 142 1 310 314 142 1 311 315 314 1 312 316 315 2 313 317 315 1 314 318 317 1 315 319 317 1 316 320 317 1 317 321 313 2 318 322 244 2 319 323 322 1 320 324 323 2 321 325 243 2 322 326 325 1 323 327 324 1 324 328 323 1 325 329 321 1 326 330 312 1 327 331 312 1 328 332 306 1 329 333 305 1 330 334 112 1 331 335 334 1 332 336 113 2 333 337 336 1 334 338 335 2 335 339 338 1 336 340 338 1 337 341 340 1 338 342 340 2 339 343 342 1 340 344 334 2 341 345 290 2 342 346 345 1 343 347 112 1 344 348 347 1 345 349 348 2 346 350 348 1 347 351 350 1 348 352 350 1 349 353 350 1 350 354 289 1 351 355 289 1 352 356 283 1 353 357 282 1 354 358 82 1 355 359 358 1 356 360 83 2 357 361 360 1 358 362 359 2 359 363 362 1 360 364 362 1 361 365 364 1 362 366 364 2 363 367 366 1 364 368 358 2 365 369 267 2 366 370 369 1 367 371 82 1 368 372 371 1 369 373 372 2 370 374 372 1 371 375 374 1 372 376 374 1 373 377 374 1 374 378 266 1 375 379 266 1 376 380 260 1 377 381 259 1 378 382 138 1 379 383 135 1 380 384 383 1 381 385 130 1 382 386 385 1 383 387 129 1 384 388 129 1 385 389 123 1 386 390 120 1 387 391 390 1 388 392 115 1 389 393 392 1 390 394 114 1 391 395 114 1 392 396 108 1 393 397 105 1 394 398 397 1 395 399 100 1 396 400 399 1 397 401 99 1 398 402 99 1 399 403 93 1 400 404 90 1 401 405 404 1 402 406 85 1 403 407 406 1 404 408 84 1 405 409 84 1 406 410 78 1 407 411 75 1 408 412 411 1 409 413 70 1 410 414 413 1 411 12 14 1 412 15 23 1 413 17 19 1 414 22 23 2 415 24 32 2 416 30 32 1 417 38 44 1 418 39 41 2 419 53 55 1 420 60 62 1 421 62 63 1 422 97 145 1 423 143 144 1 424 147 148 1 425 148 149 1 426 154 156 2 427 163 164 2 428 167 168 1 429 170 171 1 430 171 172 1 431 177 179 2 432 185 190 1 433 186 187 2 434 196 197 1 435 203 205 1 436 205 206 1 437 220 221 1 438 227 229 1 439 229 230 1 440 243 244 1 441 246 247 1 442 247 248 1 443 253 255 2 444 262 263 2 445 266 267 1 446 269 270 1 447 270 271 1 448 276 278 2 449 285 286 2 450 289 290 1 451 292 293 1 452 293 294 1 453 299 301 2 454 308 309 2 455 312 313 1 456 321 322 1 457 324 325 1 458 335 336 1 459 342 344 1 460 344 345 1 461 359 360 1 462 366 368 1 463 368 369 1 464 383 385 2 465 390 392 2 466 397 399 2 467 404 406 2 468 411 413 2 469 415 419 1 470 416 421 1 471 417 421 1 472 418 421 1 473 419 425 1 474 420 425 2 475 421 429 1 476 422 426 1 477 423 426 1 478 424 426 1 479 425 426 1 480 427 429 2 481 428 415 1 482 429 428 1 483 430 415 1 484 431 430 1 485 432 431 2 486 433 431 1 487 434 433 1 488 435 433 1 489 436 433 1 490 437 415 1 491 438 437 1 492 439 438 1 493 440 439 1 494 441 439 1 495 442 439 1 496 443 438 2 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 415 GROUP 0 **** **** 0 3 RES3 444 GROUP 0 **** **** 0 4 RES4 445 GROUP 0 **** **** 0 5 RES5 446 GROUP 0 **** **** 0 @CRYSIN 38.9370 38.9370 32.6040 90.0000 90.0000 120.0000 238 1