hklsubgtmaxltsubgt collected (10 51 28) hklsubgtminltsubgtcollected (-10 -51 -27)
Table A2 Fractional Atomic Coordinates (times104) and Equivalent Isotropic Displacement Parameters
(Aring2times103) for 2016acc0004_R_100K Ueq is defined as 13 of the trace of the orthogonalised Uij
225
Atom x y z Ueq
C207 3161(6) 28096(13) 4288(2) 305(9)
C208 3047(8) 28951(16) 5003(2) 424(12)
C209 3665(7) 38766(14) 4272(2) 358(10)
C210 3992(8) 42213(15) 4456(3) 399(11)
C211 1025(7) 41629(13) 4100(2) 331(10)
C212 -955(8) 42561(16) 3904(3) 439(12)
Zn3A 51312(13) 48805(3) 82301(5) 236(2)
Cl3A 7655(3) 52303(7) 82184(12) 351(5)
N31A 3253(11) 5120(2) 8771(4) 278(14)
N32A 1700(10) 5549(2) 9210(4) 308(15)
N33A 5684(10) 4394(2) 8635(3) 253(10)
N34A 6624(11) 3960(2) 9314(4) 333(12)
N35A 4031(11) 4815(2) 7279(4) 248(12)
N36A 2040(20) 4776(5) 6385(5) 310(17)
C31A 2616(13) 4993(3) 9356(5) 337(19)
C32A 1637(13) 5257(3) 9625(5) 342(19)
C33A 2685(13) 5462(3) 8695(4) 277(16)
C34A 3038(17) 5700(3) 8138(5) 41(2)
C35A 5115(13) 4062(3) 8345(5) 291(16)
C36A 5706(15) 3790(3) 8760(5) 337(17)
C37A 6614(11) 4315(2) 9225(4) 287(12)
C38A 7482(14) 4583(3) 9705(5) 35(2)
C39A 4953(15) 4896(4) 6733(5) 286(15)
C40A 3730(30) 4878(12) 6196(15) 32(2)
C41A 2275(15) 4739(3) 7059(5) 281(14)
C42A 753(13) 4621(3) 7445(5) 416(17)
O1W 5722(9) 6387(2) 9191(2) 103(2)
Cl5 60698(16) 20035(4) 51365(7) 399(3)
Cl4 2198(3) 52328(4) 46064(7) 676(5)
C34B 1923(16) 5656(3) 8313(6) 44(3)
Cl6 328(18) 63170(3) 95953(5) 342(2)
N33B 4643(10) 4354(2) 8747(3) 253(10)
C32B 6695(14) 5562(3) 9066(5) 337(19)
C36B 6226(15) 3845(3) 8952(5) 337(17)
C40B 2140(30) 4759(6) 6213(7) 310(17)
C38B 3504(14) 4454(3) 9887(5) 39(2)
C42B 6538(13) 4951(3) 7171(5) 416(17)
N32B 5125(11) 5762(2) 8878(4) 334(16)
C31B 6248(13) 5219(3) 8914(4) 300(17)
C33B 3812(14) 5542(3) 8604(5) 306(17)
C35B 5698(13) 4091(3) 8479(5) 291(16)
C37B 4536(11) 4259(2) 9391(4) 287(12)
C39B 1685(14) 4697(3) 6844(5) 281(14)
C41B 4575(15) 4849(4) 6924(5) 286(15)
Zn3B 31703(14) 47477(3) 82867(5) 254(2)
Cl3B 179(3) 47174(7) 85020(12) 376(5)
N1 5506(10) 3959(2) 9527(4) 333(12)
N5B 3250(12) 4755(3) 7289(4) 248(12)
N6B 4000(30) 4849(9) 6256(12) 32(2)
N31B 4428(11) 5203(2) 8617(4) 274(14)
226
Table A3 Anisotropic Displacement Parameters (times104) 2016acc0004_R_100K The anisotropic
displacement factor exponent takes the form -2 2[h2a2 times U11+ +2hka times b times U12]
Atom U11 U22 U33 U23 U13 U12
Zn1 307(3) 361(3) 193(2) 02(2) 584(19) -52(2)
Cl1 295(6) 444(7) 402(6) -68(5) 68(5) -82(5)
N101 293(19) 42(2) 238(17) 42(15) 67(14) 36(16)
N102 53(3) 52(2) 227(18) 97(16) 162(17) 20(2)
N103 335(19) 36(2) 257(18) 12(15) 46(15) -60(16)
N104 43(2) 39(2) 32(2) 41(17) -42(17) -76(18)
N105 314(18) 37(2) 207(16) 09(14) 46(14) -55(15)
N106 35(2) 42(2) 247(18) -35(16) 41(15) -75(17)
C101 35(3) 49(3) 31(2) 84(19) 56(19) -1(2)
C102 39(3) 51(3) 34(2) 17(2) 14(2) 15(2)
C103 44(3) 43(2) 23(2) 52(17) 102(18) 17(2)
C104 81(4) 43(3) 34(3) -3(2) 17(3) 10(3)
C105 33(2) 45(3) 41(3) 5(2) 58(19) -3(2)
C106 32(2) 45(3) 48(3) 5(2) 1(2) -4(2)
C107 41(2) 31(2) 230(19) -11(16) 08(17) -78(18)
C108 57(3) 48(3) 30(2) 4(2) 16(2) 0(2)
C109 34(2) 36(2) 24(2) 40(17) 39(17) -35(18)
C110 38(2) 42(3) 29(2) -26(19) 45(18) -3(2)
C111 34(2) 38(2) 209(19) 02(16) 68(16) -78(17)
C112 32(2) 50(3) 39(3) -7(2) 5(2) -6(2)
Zn2 311(3) 366(3) 186(2) -18(2) 567(19) -23(2)
Cl2 382(6) 505(7) 293(5) 14(5) 136(5) -45(5)
N201 322(19) 45(2) 231(17) -16(15) 45(14) 46(17)
N202 46(2) 39(2) 212(17) 29(15) -01(15) 112(18)
N203 309(19) 36(2) 224(16) -31(14) 32(14) -50(15)
N204 29(2) 39(2) 36(2) -20(16) -06(16) -40(16)
N205 36(2) 36(2) 241(18) -10(15) 81(15) -35(15)
N206 47(2) 32(2) 31(2) -07(16) 86(17) -36(17)
C201 37(2) 52(3) 30(2) 1(2) -10(18) -2(2)
C202 46(3) 43(3) 26(2) 17(19) -36(18) 3(2)
C203 37(2) 41(3) 233(19) -05(17) 43(16) 141(19)
C204 41(3) 66(4) 29(2) 9(2) 8(2) 6(2)
C205 34(2) 54(3) 26(2) -94(19) 42(18) 2(2)
C206 33(2) 54(3) 35(2) -13(2) 16(19) 1(2)
C207 30(2) 35(2) 27(2) -13(16) 18(16) -58(18)
C208 50(3) 51(3) 26(2) 3(2) 4(2) 8(3)
C209 35(2) 38(2) 36(2) 09(19) 114(19) -37(19)
C210 40(3) 43(3) 38(3) 2(2) 9(2) -7(2)
C211 45(2) 36(2) 200(19) 01(17) 92(17) -12(18)
C212 50(3) 45(3) 36(3) -2(2) 3(2) 6(2)
Zn3A 229(5) 292(5) 182(4) -14(4) -09(3) 14(4)
Cl3A 273(11) 389(13) 378(12) -12(10) -32(9) -66(9)
N31A 25(3) 34(3) 24(3) -2(2) -2(2) 3(3)
N32A 26(3) 41(4) 25(3) -8(3) -4(3) 4(3)
N33A 21(2) 34(2) 21(2) -01(16) -27(19) 2(2)
N34A 30(3) 42(3) 26(3) 7(2) -4(2) 4(2)
N35A 15(3) 35(3) 236(19) -15(18) -2(2) 4(3)
N36A 27(2) 40(3) 25(4) -2(4) -2(3) 1(2)
C31A 26(4) 44(4) 31(4) 2(3) 2(3) 7(3)
C32A 27(4) 47(5) 28(4) -2(3) 3(3) 9(3)
C33A 23(4) 37(4) 22(3) -8(3) -8(3) 2(3)
C34A 45(6) 45(5) 31(4) 0(4) -1(4) 9(5)
C35A 23(5) 37(3) 26(3) 1(2) -5(3) 4(3)
227
Atom U11 U22 U33 U23 U13 U12
C36A 31(5) 38(3) 30(4) 3(3) -4(3) 8(3)
C37A 23(3) 41(3) 21(2) 08(19) -19(19) 2(2)
C38A 37(5) 42(5) 25(4) -2(3) -6(3) 2(4)
C39A 21(3) 40(4) 25(3) -3(3) 3(2) 0(2)
C40A 27(4) 43(5) 26(3) 0(3) -1(3) -2(4)
C41A 18(3) 41(4) 25(3) -2(3) -3(2) 2(3)
C42A 22(3) 68(5) 34(3) -7(3) 2(2) -5(3)
O1W 103(4) 167(6) 37(3) -9(3) -8(3) 97(4)
Cl5 256(5) 442(7) 493(7) -26(6) 01(5) 03(5)
Cl4 1409(17) 322(7) 329(7) -29(5) 255(9) -133(9)
C34B 41(5) 37(6) 51(6) -6(5) -11(5) 7(4)
Cl6 479(7) 348(6) 199(5) 05(4) 30(4) 60(5)
N33B 21(2) 34(2) 21(2) -01(16) -27(19) 2(2)
C32B 31(4) 37(4) 32(4) 0(3) -1(3) -1(3)
C36B 31(5) 38(3) 30(4) 3(3) -4(3) 8(3)
C40B 27(2) 40(3) 25(4) -2(4) -2(3) 1(2)
C38B 43(5) 49(6) 24(4) -8(4) 4(4) -1(4)
C42B 22(3) 68(5) 34(3) -7(3) 2(2) -5(3)
N32B 37(4) 33(4) 29(4) -5(3) -2(3) -3(3)
C31B 27(4) 36(4) 27(4) -2(3) 2(3) -1(3)
C33B 34(4) 32(4) 25(4) -5(3) -1(3) 2(3)
C35B 23(5) 37(3) 26(3) 1(2) -5(3) 4(3)
C37B 23(3) 41(3) 21(2) 08(19) -19(19) 2(2)
C39B 18(3) 41(4) 25(3) -2(3) -3(2) 2(3)
C41B 21(3) 40(4) 25(3) -3(3) 3(2) 0(2)
Zn3B 223(5) 309(5) 226(5) -26(4) -04(4) 28(4)
Cl3B 215(10) 534(15) 380(12) 00(11) 24(9) 32(10)
N1 30(3) 42(3) 26(3) 7(2) -4(2) 4(2)
N5B 15(3) 35(3) 236(19) -15(18) -2(2) 4(3)
N6B 27(4) 43(5) 26(3) 0(3) -1(3) -2(4)
N31B 25(3) 32(3) 26(3) -4(2) 2(3) 5(2)
Table A4 Bond Lengths in Aring for 2016acc0004_R_100K
Atom Atom Length [Aring]
Zn1 Cl1 22284(13)
Zn1 N101 2005(4)
Zn1 N103 1999(4)
Zn1 N105 1994(4)
N101
N102
N102
N103
N103
N104
N104
C101
C102
C103
C105
C107
C106
C107
1377(6)
1354(7)
1339(6)
1392(6)
1337(6)
1373(7)
1345(7)
N105 C109 1381(6)
N105 C111 1336(6)
N106 C110 1373(6)
N106 C111 1334(6)
C101 C102 1358(7)
C103 C104 1469(8)
C105 C106 1339(7)
C107 C108 1470(7)
228
C109 C110 1347(7)
C111 C112 1490(7)
Zn2 Cl2 22383(12)
Zn2 N201 2000(4)
Zn2 N203 1994(4)
Zn2 N205 2000(4)
N201 C201 1391(6)
N201 C203 1330(6)
N202 C202 1363(7)
N202 C203 1346(6)
N203 C205 1390(6)
N203 C207 1323(6)
N204 C206 1373(6)
N204 C207 1335(6)
N205 C209 1393(6)
N205 C211 1323(6)
N206 C210 1377(7)
N206 C211 1340(6)
C201 C202 1349(7)
C203 C204 1475(7)
C205 C206 1344(8)
C207 C208 1482(6)
C209 C210 1343(7)
C211 C212 1484(7)
Zn3A Cl3A 2234(2)
Zn3A N31A 2017(8)
Zn3A N33A 2003(7)
Zn3A N35A 2012(9)
N31A C31A 1384(12)
N31A C33A 1333(12)
N32A C32A 1368(13)
N33A C37A 1337(9)
N34A C36A 1390(11)
N34A C37A 1324(11)
N35A C39A 1367(12)
N35A C41A 1330(12)
N36A
C31A C32A 1349(13)
C33A C34A 1465(14)
C35A C36A 1351(12)
C37A C38A 1481(12)
C38A C32A1 1551(13)
C39A C40A 133(2)
C41A C42A 1467(14)
C34B C33B 1490(14)
N33B C35B 1374(12)
N33B C37B 1350(10)
N33B Zn3B 1980(7)
C32B N32B 1376(12)
C32B C31B 1339(13)
C36B C35B 1347(12)
C36B N1 1376(12)
C40B C39B 1360(15)
C40B N6B 137(3)
C38B C37B 1482(12)
C42B C41B 1501(14)
N32B C33B 1328(12)
C31B N31B 1389(11)
C41A
C32A
C34A
C36A
C38A
C32A1
C40A
C42A
C33B
C35B
C37B
Zn3B
N32B
C31B
C35B
N1
C39B
N6B
C37B
C41B
C33B
N31B
1356(14)
1349(13)
1465(14)
1351(12)
1481(12)
1551(13)
133(2)
1467(14)
1490(14)
1374(12)
1350(10)
1980(7)
1376(12)
1339(13)
1347(12)
1376(12)
1360(15)
137(3)
1482(12)
1501(14)
1328(12)
1389(11)
229
C33B N31B 1328(12)
C37B N1 1327(10)
C39B N5B 1387(12)
C41B N5B 1304(12)
C41B N6B 137(2)
Zn3B Cl3B 2239(2)
Zn3B N5B 2010(9)
Zn3B N31B 1999(8)
N31B
N1
N5B
N5B
N6B
Cl3B
N5B
N31B
1328(12)
1327(10)
1387(12)
1304(12)
137(2)
2239(2)
2010(9)
1999(8)
11-X1-Y2-Z
Table A5 Bond Angles in deg for 2016acc0004_R_100K
Atom Atom Atom Angle [deg]
N101 Zn1 Cl1 11126(12)
N103 Zn1 Cl1 11408(12)
N103 Zn1 N101 10565(16)
N105 Zn1 Cl1 10623(12)
N105 Zn1 N101 10761(16)
N105 Zn1 N103 11190(16)
C101 N101 Zn1 1272(3)
C103 N101 Zn1 1255(3)
C103 N101 C101 1067(4)
C103 N102 C102 1091(4)
C105 N103 Zn1 1230(3)
C107 N103 Zn1 1307(3)
C107 N103 C105 1060(4)
C107 N104 C106 1091(4)
C109 N105 Zn1 1258(3)
C111 N105 Zn1 1284(3)
C111 N105 C109 1058(4)
C111 N106 C110 1089(4)
C102 C101 N101 1086(5)
N102 C102 C101 1063(5)
N101 C103 N102 1093(5)
N101 C103 C104 1263(4)
N102 C103 C104 1244(5)
C106 C105 N103 1097(5)
C105 C106 N104 1060(5)
N103 C107 N104 1092(4)
N103 C107 C108 1263(5)
N104 C107 C108 1245(4)
C110 C109 N105 1099(4)
C109 C110 N106 1056(5)
N105 C111 C112 1257(4)
N106 C111 N105 1099(4)
N106 C111 C112 1244(4)
N201 Zn2 Cl2 10712(12)
N201 Zn2 N205 11226(17)
N203 Zn2 Cl2 11443(12)
N203 Zn2 N201 10415(16)
N203 Zn2 N205 10657(16)
N205 Zn2 Cl2 11212(11)
C201 N201 Zn2 1237(3)
C203 N201 Zn2 1294(3)
C203 N201 C201 1063(4)
C203 N202 C202 1082(4)
C205 N203 Zn2 1263(3)
C207 N203 Zn2 1271(3)
230
Atom Atom Atom Angle [deg]
C207 N203 C205 1056(4)
C207 N204 C206 1086(4)
C209 N205 Zn2 1268(3)
C211 N205 Zn2 1265(3)
C211 N205 C209 1064(4)
C211 N206 C210 1080(4)
C202 C201 N201 1086(5)
C201 C202 N202 1070(5)
N201 C203 N202 1099(5)
N201 C203 C204 1264(4)
N202 C203 C204 1237(4)
C206 C205 N203 1097(4)
C205 C206 N204 1056(4)
N203 C207 N204 1104(4)
N203 C207 C208 1256(5)
N204 C207 C208 1239(4)
C210 C209 N205 1087(5)
C209 C210 N206 1066(5)
N205 C211 N206 1102(5)
N205 C211 C212 1257(5)
N206 C211 C212 1241(5)
N31A Zn3A Cl3A 1098(2)
N33A Zn3A Cl3A 1133(2)
N33A Zn3A N31A 1072(3)
N33A Zn3A N35A 1088(3)
N35A Zn3A Cl3A 1080(3)
N35A Zn3A N31A 1099(3)
C31A N31A Zn3A 1268(6)
C33A N31A Zn3A 1247(7)
C33A N31A C31A 1073(8)
C33A N32A C32A 1091(8)
C35A N33A Zn3A 1254(6)
C37A N33A Zn3A 1283(6)
C37A N33A C35A 1063(7)
C37A N34A C36A 1103(8)
C39A N35A Zn3A 1238(7)
C41A N35A Zn3A 1282(8)
C41A N35A C39A 1073(9)
C41A N36A C40A 1061(17)
C32A C31A N31A 1086(9)
C31A C32A N32A 1064(8)
N31A C33A N32A 1086(8)
N31A C33A C34A 1258(9)
N32A C33A C34A 1256(9)
C36A C35A N33A 1095(8)
C35A C36A N34A 1047(9)
N33A C37A C38A 1251(8)
N34A C37A N33A 1093(7)
N34A C37A C38A 1256(8)
C37A C38A C32A1 1590(9)
C40A C39A N35A 1078(17)
C39A C40A N36A 109(2)
N35A C41A N36A 1096(10)
N35A C41A C42A 1284(10)
N36A C41A C42A 1220(11)
C35B N33B Zn3B 1290(6)
C37B N33B C35B 1060(8)
231
Atom Atom Atom Angle [deg]
C37B N33B Zn3B 1242(6)
C31B C32B N32B 1060(8)
C35B C36B N1 1062(10)
C39B C40B N6B 1076(17)
C33B N32B C32B 1085(8)
C32B C31B N31B 1095(9)
N32B C33B C34B 1252(9)
N31B C33B C34B 1244(9)
N31B C33B N32B 1104(9)
C36B C35B N33B 1095(10)
N33B C37B C38B 1265(8)
N1 C37B N33B 1097(8)
N1 C37B C38B 1237(8)
C40B C39B N5B 1086(12)
N5B C41B C42B 1267(10)
N5B C41B N6B 1123(14)
N6B C41B C42B 1210(13)
N33B Zn3B Cl3B 1108(2)
N33B Zn3B N5B 1143(3)
N33B Zn3B N31B 1051(3)
N5B Zn3B Cl3B 1081(3)
N31B Zn3B Cl3B 1131(2)
N31B Zn3B N5B 1054(3)
C37B N1 C36B 1086(8)
C39B N5B Zn3B 1228(7)
C41B N5B C39B 1060(9)
C41B N5B Zn3B 1308(8)
C41B N6B C40B 106(2)
C31B N31B Zn3B 1238(6)
C33B N31B C31B 1057(8)
C33B N31B Zn3B 1305(7)
11-X1-Y2-Z
Table A6 Torsion Angles in deg for 2016acc0004_R_100K
Atom Atom Atom Atom Angle [deg]
Zn1 N101 C101 C102 -1715(3)
Zn1 N101 C103 N102 1714(3)
Zn1 N101 C103 C104 -92(7)
Zn1 N103 C105 C106 1754(4)
Zn1 N103 C107 N104 -1747(3)
Zn1 N103 C107 C108 47(7)
Zn1 N105 C109 C110 -1794(3)
Zn1 N105 C111 N106 1797(3)
Zn1 N105 C111 C112 -02(7)
N101 C101 C102 N102 05(6)
N103 C105 C106 N104 -04(6)
N105 C109 C110 N106 -07(5)
C101 N101 C103 N102 -01(6)
C101 N101 C103 C104 1793(5)
C102 N102 C103 N101 04(6)
C102 N102 C103 C104 -1790(5)
C103 N101 C101 C102 -02(6)
C103 N102 C102 C101 -06(6)
C105 N103 C107 N104 -02(5)
232
Atom Atom Atom Atom Angle [deg]
C105 N103 C107 C108 1793(5)
C106 N104 C107 N103 00(6)
C106 N104 C107 C108 -1795(5)
C107 N103 C105 C106 04(6)
C107 N104 C106 C105 03(6)
C109 N105 C111 N106 -06(5)
C109 N105 C111 C112 1796(4)
C110 N106 C111 N105 02(5)
C110 N106 C111 C112 -1800(4)
C111 N105 C109 C110 08(5)
C111 N106 C110 C109 03(5)
Zn2 N201 C201 C202 -1719(4)
Zn2 N201 C203 N202 1713(3)
Zn2 N201 C203 C204 -90(8)
Zn2 N203 C205 C206 -1687(4)
Zn2 N203 C207 N204 1688(3)
Zn2 N203 C207 C208 -133(7)
Zn2 N205 C209 C210 -1737(3)
Zn2 N205 C211 N206 1737(3)
Zn2 N205 C211 C212 -71(7)
N201 C201 C202 N202 -03(6)
N203 C205 C206 N204 -04(6)
N205 C209 C210 N206 -05(5)
C201 N201 C203 N202 -02(6)
C201 N201 C203 C204 1795(5)
C202 N202 C203 N201 00(6)
C202 N202 C203 C204 -1796(5)
C203 N201 C201 C202 03(6)
C203 N202 C202 C201 01(6)
C205 N203 C207 N204 01(5)
C205 N203 C207 C208 1780(5)
C206 N204 C207 N203 -03(5)
C206 N204 C207 C208 -1782(5)
C207 N203 C205 C206 02(6)
C207 N204 C206 C205 04(6)
C209 N205 C211 N206 -10(5)
C209 N205 C211 C212 1782(4)
C210 N206 C211 N205 07(5)
C210 N206 C211 C212 -1786(4)
C211 N205 C209 C210 10(5)
C211 N206 C210 C209 -01(5)
Zn3A N31A C31A C32A 1692(7)
Zn3A N31A C33A N32A -1691(6)
Zn3A N31A C33A C34A 120(13)
Zn3A N33A C35A C36A -1790(7)
Zn3A N33A C37A N34A 1782(6)
Zn3A N33A C37A C38A -15(13)
Zn3A N35A C39A C40A -170(2)
Zn3A N35A C41A N36A 1699(10)
Zn3A N35A C41A C42A -119(17)
N31A C31A C32A N32A -10(11)
N33A C35A C36A N34A 08(11)
N33A C37A C38A C32A1 162(2)
N34A C37A C38A C32A1 -17(3)
N35A C39A C40A N36A -2(3)
C31A N31A C33A N32A -07(10)
C31A N31A C33A C34A -1795(10)
233
Atom Atom Atom Atom Angle [deg]
C32A N32A C33A N31A 00(10)
C32A N32A C33A C34A 1789(9)
C33A N31A C31A C32A 11(11)
C33A N32A C32A C31A 06(11)
C35A N33A C37A N34A -07(9)
C35A N33A C37A C38A 1797(8)
C36A N34A C37A N33A 13(11)
C36A N34A C37A C38A -1791(9)
C37A N33A C35A C36A -01(10)
C37A N34A C36A C35A -13(12)
C39A N35A C41A N36A -11(14)
C39A N35A C41A C42A 1771(12)
C40A N36A C41A N35A 0(2)
C40A N36A C41A C42A -178(2)
C41A N35A C39A C40A 2(2)
C41A N36A C40A C39A 1(3)
C34B C33B N31B C31B 1786(10)
C34B C33B N31B Zn3B -06(15)
N33B C37B N1 C36B -20(10)
C32B N32B C33B C34B -1777(10)
C32B N32B C33B N31B 14(11)
C32B C31B N31B C33B -06(10)
C32B C31B N31B Zn3B 1786(6)
C40B C39B N5B C41B 02(15)
C40B C39B N5B Zn3B 1732(12)
C38B C37B N1 C36B 1779(7)
C42B C41B N5B C39B 1785(12)
C42B C41B N5B Zn3B 63(18)
C42B C41B N6B C40B -1777(17)
N32B C32B C31B N31B 14(11)
N32B C33B N31B C31B -05(10)
N32B C33B N31B Zn3B -1797(6)
C31B C32B N32B C33B -17(11)
C35B N33B C37B C38B -1785(8)
C35B N33B C37B N1 14(9)
C35B C36B N1 C37B 18(10)
C37B N33B C35B C36B -03(9)
C39B C40B N6B C41B -2(3)
Zn3B N33B C35B C36B -1704(7)
Zn3B N33B C37B C38B -77(12)
Zn3B N33B C37B N1 1721(6)
N1 C36B C35B N33B -09(10)
N5B C41B N6B C40B 2(3)
N6B C40B C39B N5B 1(2)
N6B C41B N5B C39B -16(19)
N6B C41B N5B Zn3B -1738(16)
11-X1-Y2-Z
Table A7 Hydrogen Fractional Atomic Coordinates (times104) and Equivalent Isotropic Displacement
Parameters (Aring2times103) for 2016acc0004_R_100K Ueq is defined as 13 of the trace of the orthogonalised Uij
Atom x y z Ueq
H102 517 6796 495 50
H104 1459 5798 4180 46
H106 1152 7804 4319 41