Crystal Structure Report for SALIH 13 05A

Crystal Structure Report for SALIH_13_05A

Table 1. Sample and crystal data for SALIH_13_05A.
Identification code / SALIH_13_05A
Chemical formula / C68H78B2N12NiO3S6
Formula weight / 1384.11
Temperature / 100(2) K
Wavelength / 0.71073 Å
Crystal size / 0.180 x 0.200 x 0.220 mm
Crystal system / monoclinic
Space group / P 1 21/c 1
Unit cell dimensions / a = 13.8597(9) Å / α = 90°
b = 20.3754(14) Å / β = 94.493(2)°
c = 25.6965(18) Å / γ = 90°
Volume / 7234.3(9) Å3
Z / 4
Density (calculated) / 1.271 g/cm3
Absorption coefficient / 0.494 mm-1
F(000) / 2912
Table 2. Data collection and structure refinement for SALIH_13_05A.
Theta range for data collection / 1.28 to 28.30°
Index ranges / -18<=h<=18, -27<=k<=27, -34<=l<=30
Reflections collected / 72648
Independent reflections / 17928 [R(int) = 0.0741]
Max. and min. transmission / 0.9160 and 0.8990
Structure solution technique / direct methods
Structure solution program / SHELXS-97 (Sheldrick, 2008)
Refinement method / Full-matrix least-squares on F2
Refinement program / SHELXL-2013 (Sheldrick, 2013)
Function minimized / Σ w(Fo2 - Fc2)2
Data / restraints / parameters / 17928 / 3 / 851
Goodness-of-fit on F2 / 1.012
Δ/σmax / 0.464
Final R indices / 11689 data; I>2σ(I) / R1 = 0.0625, wR2 = 0.1379
all data / R1 = 0.1101, wR2 = 0.1571
Weighting scheme / w=1/[σ2(Fo2)+(0.0637P)2+10.6979P]
where P=(Fo2+2Fc2)/3
Largest diff. peak and hole / 1.113 and -0.596 eÅ-3
R.M.S. deviation from mean / 0.084 eÅ-3
Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å2) for SALIH_13_05A.
U(eq) is defined as one third of the trace of the orthogonalizedUij tensor.
x/a / y/b / z/c / U(eq)
C1 / 0.5521(2) / 0.03454(15) / 0.17504(12) / 0.0172(6)
C2 / 0.6305(2) / 0.10702(16) / 0.22686(13) / 0.0209(7)
C3 / 0.6647(2) / 0.11343(17) / 0.17986(13) / 0.0238(7)
C4 / 0.6295(2) / 0.05553(16) / 0.09323(12) / 0.0195(7)
C5 / 0.5653(2) / 0.08273(17) / 0.05513(14) / 0.0258(7)
C6 / 0.5779(3) / 0.0674(2) / 0.00346(15) / 0.0339(9)
C7 / 0.6527(3) / 0.02647(19) / 0.99131(15) / 0.0319(9)
C8 / 0.7167(2) / 0.00114(18) / 0.02960(14) / 0.0284(8)
C9 / 0.7066(2) / 0.01495(17) / 0.08207(14) / 0.0237(7)
C10 / 0.7759(3) / 0.9879(2) / 0.12484(15) / 0.0318(8)
C11 / 0.4831(3) / 0.1261(2) / 0.06944(16) / 0.0408(10)
B3 / 0.5023(2) / 0.03583(18) / 0.27083(14) / 0.0179(7)
C13 / 0.3317(2) / 0.24952(16) / 0.28086(13) / 0.0207(7)
C14 / 0.3788(3) / 0.30527(18) / 0.26494(14) / 0.0298(8)
C15 / 0.3217(4) / 0.3602(2) / 0.25250(17) / 0.0476(12)
C16 / 0.2227(4) / 0.3580(2) / 0.25460(19) / 0.0545(13)
C17 / 0.1789(3) / 0.3017(2) / 0.27041(17) / 0.0459(11)
C18 / 0.2320(2) / 0.24613(19) / 0.28463(14) / 0.0294(8)
C19 / 0.1852(3) / 0.1850(2) / 0.30354(18) / 0.0433(11)
C20 / 0.4865(3) / 0.3060(2) / 0.26095(17) / 0.0430(11)
C22 / 0.6112(2) / 0.91134(18) / 0.43205(14) / 0.0259(7)
C23 / 0.5998(3) / 0.8436(2) / 0.42916(16) / 0.0383(9)
C24 / 0.5802(4) / 0.8094(2) / 0.37731(17) / 0.0478(11)
C25 / 0.6035(4) / 0.8095(2) / 0.47635(18) / 0.0555(13)
C26 / 0.6165(4) / 0.8426(2) / 0.52348(17) / 0.0513(12)
C27 / 0.6245(3) / 0.9093(2) / 0.52488(15) / 0.0358(9)
C28 / 0.6212(2) / 0.94578(18) / 0.47889(14) / 0.0251(7)
C29 / 0.6241(3) / 0.01915(19) / 0.47983(15) / 0.0309(8)
C30 / 0.1802(2) / 0.89491(16) / 0.19302(13) / 0.0222(7)
C31 / 0.9895(3) / 0.9903(3) / 0.40075(15) / 0.0473(12)
C32 / 0.9590(3) / 0.0429(3) / 0.42669(18) / 0.0515(13)
C33 / 0.8946(3) / 0.0306(4) / 0.46707(18) / 0.0642(17)
C34 / 0.8693(3) / 0.9688(3) / 0.47645(18) / 0.0580(15)
C35 / 0.9007(3) / 0.9149(3) / 0.4499(2) / 0.0641(16)
C36 / 0.9624(3) / 0.9229(3) / 0.40947(17) / 0.0463(12)
C37 / 0.9901(3) / 0.1105(3) / 0.41704(19) / 0.0634(16)
C38 / 0.1554(3) / 0.0055(3) / 0.37135(16) / 0.0483(13)
C39 / 0.1921(2) / 0.0124(2) / 0.32541(15) / 0.0341(9)
C40 / 0.0219(2) / 0.10780(17) / 0.20018(14) / 0.0251(7)
C41 / 0.0079(2) / 0.14414(19) / 0.15696(15) / 0.0303(8)
N20 / 0.07488(19) / 0.12293(15) / 0.12300(11) / 0.0260(6)
C43 / 0.0820(2) / 0.14724(19) / 0.07086(14) / 0.0299(8)
C44 / 0.0282(3) / 0.1161(2) / 0.03004(16) / 0.0458(11)
C45 / 0.0397(4) / 0.1381(3) / 0.97948(18) / 0.0584(14)
C46 / 0.0997(3) / 0.1904(3) / 0.97120(18) / 0.0524(12)
C47 / 0.1503(3) / 0.2209(2) / 0.01169(18) / 0.0479(11)
C48 / 0.1426(3) / 0.2000(2) / 0.06318(16) / 0.0377(9)
C49 / 0.1988(5) / 0.2320(3) / 0.1084(2) / 0.0715(18)
C50 / 0.1289(2) / 0.07414(16) / 0.14585(13) / 0.0203(7)
C51 / 0.1737(2) / 0.78426(16) / 0.15171(15) / 0.0275(8)
C52 / 0.1665(2) / 0.72863(18) / 0.18311(17) / 0.0340(9)
C53 / 0.2041(3) / 0.6703(2) / 0.1648(2) / 0.0477(12)
C54 / 0.2477(3) / 0.6680(2) / 0.1186(2) / 0.0527(13)
C55 / 0.2561(3) / 0.7234(2) / 0.0899(2) / 0.0469(11)
C56 / 0.2182(3) / 0.78356(19) / 0.10558(17) / 0.0360(9)
C57 / 0.2287(4) / 0.8442(2) / 0.07299(18) / 0.0496(12)
C58 / 0.1218(3) / 0.7324(2) / 0.23451(19) / 0.0502(12)
C61 / 0.3997(2) / 0.13852(15) / 0.26636(12) / 0.0172(6)
C62 / 0.4489(2) / 0.18812(17) / 0.34171(13) / 0.0230(7)
C63 / 0.4929(2) / 0.12924(17) / 0.34080(13) / 0.0221(7)
C64 / 0.6972(2) / 0.96775(16) / 0.36199(13) / 0.0215(7)
C65 / 0.6687(2) / 0.00080(15) / 0.31869(13) / 0.0189(7)
C66 / 0.5342(2) / 0.96796(16) / 0.35409(13) / 0.0196(7)
C67 / 0.0232(2) / 0.91861(17) / 0.18592(14) / 0.0248(7)
C68 / 0.0330(2) / 0.85987(18) / 0.16485(14) / 0.0263(8)
B4 / 0.1392(3) / 0.00899(18) / 0.22959(15) / 0.0213(8)
C70 / 0.0311(2) / 0.00811(17) / 0.30997(13) / 0.0237(7)
C71 / 0.9982(4) / 0.8693(3) / 0.3790(2) / 0.0739(17)
C72 / 0.9595(5) / 0.0619(3) / 0.0409(2) / 0.088(2)
N1 / 0.56175(17) / 0.05695(13) / 0.22463(10) / 0.0169(5)
N2 / 0.61542(18) / 0.06796(13) / 0.14755(10) / 0.0195(6)
N3 / 0.46288(18) / 0.09906(13) / 0.29400(10) / 0.0171(5)
N4 / 0.38961(18) / 0.19302(13) / 0.29568(10) / 0.0184(6)
N5 / 0.56747(17) / 0.00094(13) / 0.31283(10) / 0.0173(5)
N6 / 0.61324(18) / 0.94717(14) / 0.38417(11) / 0.0213(6)
N7 / 0.0559(2) / 0.0033(2) / 0.36181(12) / 0.0411(9)
N8 / 0.09621(18) / 0.06352(13) / 0.19353(11) / 0.0198(6)
N9 / 0.13105(19) / 0.84486(14) / 0.16893(12) / 0.0240(6)
N10 / 0.11458(18) / 0.94141(14) / 0.20460(11) / 0.0216(6)
N12 / 0.11602(18) / 0.01369(14) / 0.28673(11) / 0.0218(6)
Ni1 / 0.33305(3) / 0.00936(2) / 0.19202(2) / 0.01762(10)
S1 / 0.47056(5) / 0.97804(4) / 0.14910(3) / 0.01952(17)
S2 / 0.34610(5) / 0.12473(4) / 0.20519(3) / 0.01780(16)
S3 / 0.41769(6) / 0.95843(5) / 0.36797(4) / 0.0271(2)
S4 / 0.91625(5) / 0.00721(4) / 0.28281(3) / 0.02327(18)
S5 / 0.22039(5) / 0.03301(4) / 0.11832(3) / 0.02138(18)
S6 / 0.30328(6) / 0.89679(4) / 0.20446(4) / 0.0271(2)
C59 / 0.3534(4) / 0.3375(2) / 0.4106(2) / 0.0632(15)
C60 / 0.2202(8) / 0.7262(6) / 0.4257(3) / 0.162(5)
O1 / 0.4518(3) / 0.32917(15) / 0.40146(13) / 0.0538(8)
O2 / 0.1967(3) / 0.7284(2) / 0.37122(16) / 0.0712(11)
O3 / 0.2998(4) / 0.8272(2) / 0.3229(2) / 0.0996(15)
Table 4. Bond lengths (Å) for SALIH_13_05A.
C1-N1 / 1.350(4) / C1-N2 / 1.352(4)
C1-S1 / 1.712(3) / C2-C3 / 1.338(4)
C2-N1 / 1.395(4) / C2-H2 / 0.95
C3-N2 / 1.388(4) / C3-H3 / 0.95
C4-C5 / 1.386(5) / C4-C9 / 1.398(4)
C4-N2 / 1.447(4) / C5-C6 / 1.389(5)
C5-C11 / 1.509(5) / C6-C7 / 1.384(5)
C6-H6 / 0.95 / C7-C8 / 1.373(5)
C7-H7 / 0.95 / C8-C9 / 1.395(5)
C8-H8 / 0.95 / C9-C10 / 1.506(5)
C10-H10A / 0.98 / C10-H10B / 0.98
C10-H10C / 0.98 / C11-H11A / 0.98
C11-H11B / 0.98 / C11-H11C / 0.98
B3-N5 / 1.528(5) / B3-N3 / 1.537(4)
B3-N1 / 1.558(4) / B3-H3A / 1.0
C13-C14 / 1.387(5) / C13-C18 / 1.394(4)
C13-N4 / 1.437(4) / C14-C15 / 1.392(6)
C14-C20 / 1.504(5) / C15-C16 / 1.378(7)
C15-H15 / 0.95 / C16-C17 / 1.374(7)
C16-H16 / 0.95 / C17-C18 / 1.384(6)
C17-H17 / 0.95 / C18-C19 / 1.502(5)
C19-H19A / 0.98 / C19-H19B / 0.98
C19-H19C / 0.98 / C20-H20A / 0.98
C20-H20B / 0.98 / C20-H20C / 0.98
C22-C23 / 1.390(5) / C22-C28 / 1.391(5)
C22-N6 / 1.433(4) / C23-C25 / 1.395(6)
C23-C24 / 1.510(6) / C24-H24A / 0.98
C24-H24B / 0.98 / C24-H24C / 0.98
C25-C26 / 1.386(7) / C25-H25 / 0.95
C26-C27 / 1.364(6) / C26-H26 / 0.95
C27-C28 / 1.394(5) / C27-H27 / 0.95
C28-C29 / 1.496(5) / C29-H29A / 0.98
C29-H29B / 0.98 / C29-H29C / 0.98
C30-N9 / 1.349(4) / C30-N10 / 1.362(4)
C30-S6 / 1.709(3) / C31-C32 / 1.347(7)
C31-N7 / 1.436(5) / C31-C36 / 1.447(7)
C32-C33 / 1.443(7) / C32-C37 / 1.469(8)
C33-C34 / 1.334(8) / C33-H33 / 0.95
C34-C35 / 1.382(8) / C34-H34 / 0.95
C35-C36 / 1.404(6) / C35-H35 / 0.95
C36-C71 / 1.452(7) / C37-H37A / 0.98
C37-H37B / 0.98 / C37-H37C / 0.98
C38-C39 / 1.329(5) / C38-N7 / 1.382(5)
C38-H38 / 0.95 / C39-N12 / 1.392(4)
C39-H39 / 0.95 / C40-C41 / 1.336(5)
C40-N8 / 1.390(4) / C40-H40 / 0.95
C41-N20 / 1.392(4) / C41-H41 / 0.95
N20-C50 / 1.351(4) / N20-C43 / 1.439(4)
C43-C48 / 1.387(5) / C43-C44 / 1.391(6)
C44-C45 / 1.395(6) / C44-C72 / 1.498(6)
C45-C46 / 1.378(6) / C45-H45 / 0.95
C46-C47 / 1.359(6) / C46-H46 / 0.95
C47-C48 / 1.403(6) / C47-H47 / 0.95
C48-C49 / 1.498(6) / C49-H49A / 0.98
C49-H49B / 0.98 / C49-H49C / 0.98
C50-N8 / 1.357(4) / C50-S5 / 1.718(3)
C51-C56 / 1.379(5) / C51-C52 / 1.400(5)
C51-N9 / 1.453(4) / C52-C53 / 1.393(6)
C52-C58 / 1.504(6) / C53-C54 / 1.375(7)
C53-H53 / 0.95 / C54-C55 / 1.357(7)
C54-H54 / 0.95 / C55-C56 / 1.404(5)
C55-H55 / 0.95 / C56-C57 / 1.507(6)
C57-H57A / 0.98 / C57-H57B / 0.98
C57-H57C / 0.98 / C58-H58A / 0.98
C58-H58B / 0.98 / C58-H58C / 0.98
C61-N3 / 1.349(4) / C61-N4 / 1.355(4)
C61-S2 / 1.708(3) / C62-C63 / 1.347(5)
C62-N4 / 1.390(4) / C62-H62 / 0.95
C63-N3 / 1.385(4) / C63-H63 / 0.95
C64-C65 / 1.334(5) / C64-N6 / 1.399(4)
C64-H64 / 0.95 / C65-N5 / 1.399(4)
C65-H65 / 0.95 / C66-N6 / 1.358(4)
C66-N5 / 1.366(4) / C66-S3 / 1.692(3)
C67-C68 / 1.325(5) / C67-N10 / 1.398(4)
C67-H67 / 0.95 / C68-N9 / 1.388(4)
C68-H68 / 0.95 / B4-N12 / 1.531(5)
B4-N8 / 1.537(5) / B4-N10 / 1.546(5)
B4-H4 / 1.0 / C70-N7 / 1.353(5)
C70-N12 / 1.366(4) / C70-S4 / 1.687(3)
C71-H71A / 0.98 / C71-H71B / 0.98
C71-H71C / 0.98 / C72-H72A / 0.98
C72-H72B / 0.98 / C72-H72C / 0.98
Ni1-S6 / 2.3567(9) / Ni1-S1 / 2.3634(8)
Ni1-S2 / 2.3798(9) / Ni1-S5 / 2.4070(10)
C59-O1 / 1.413(6) / C59-H59A / 0.98
C59-H59B / 0.98 / C59-H59C / 0.98
C60-O2 / 1.412(8) / C60-H60A / 0.98
C60-H60B / 0.98 / C60-H60C / 0.98
O1-H1 / 0.84 / O2-H2A / 0.84
O3-H3W / 0.843(10) / O3-H4W / 0.835(11)
Table 5. Bond angles (°) for SALIH_13_05A.
N1-C1-N2 / 107.6(3) / N1-C1-S1 / 127.5(2)
N2-C1-S1 / 124.8(2) / C3-C2-N1 / 108.9(3)
C3-C2-H2 / 125.6 / N1-C2-H2 / 125.6
C2-C3-N2 / 106.4(3) / C2-C3-H3 / 126.8
N2-C3-H3 / 126.8 / C5-C4-C9 / 123.4(3)
C5-C4-N2 / 118.9(3) / C9-C4-N2 / 117.7(3)
C4-C5-C6 / 117.6(3) / C4-C5-C11 / 121.1(3)
C6-C5-C11 / 121.3(3) / C7-C6-C5 / 120.3(4)
C7-C6-H6 / 119.9 / C5-C6-H6 / 119.9
C8-C7-C6 / 121.2(3) / C8-C7-H7 / 119.4
C6-C7-H7 / 119.4 / C7-C8-C9 / 120.6(3)
C7-C8-H8 / 119.7 / C9-C8-H8 / 119.7
C8-C9-C4 / 117.0(3) / C8-C9-C10 / 121.6(3)
C4-C9-C10 / 121.4(3) / C9-C10-H10A / 109.5
C9-C10-H10B / 109.5 / H10A-C10-H10B / 109.5
C9-C10-H10C / 109.5 / H10A-C10-H10C / 109.5
H10B-C10-H10C / 109.5 / C5-C11-H11A / 109.5
C5-C11-H11B / 109.5 / H11A-C11-H11B / 109.5
C5-C11-H11C / 109.5 / H11A-C11-H11C / 109.5
H11B-C11-H11C / 109.5 / N5-B3-N3 / 108.9(3)
N5-B3-N1 / 110.4(2) / N3-B3-N1 / 106.8(3)
N5-B3-H3A / 110.2 / N3-B3-H3A / 110.2
N1-B3-H3A / 110.2 / C14-C13-C18 / 123.5(3)
C14-C13-N4 / 117.9(3) / C18-C13-N4 / 118.5(3)
C13-C14-C15 / 117.0(4) / C13-C14-C20 / 121.4(3)
C15-C14-C20 / 121.6(4) / C16-C15-C14 / 121.0(4)
C16-C15-H15 / 119.5 / C14-C15-H15 / 119.5
C17-C16-C15 / 120.2(4) / C17-C16-H16 / 119.9
C15-C16-H16 / 119.9 / C16-C17-C18 / 121.5(4)
C16-C17-H17 / 119.3 / C18-C17-H17 / 119.3
C17-C18-C13 / 116.8(4) / C17-C18-C19 / 121.9(4)
C13-C18-C19 / 121.3(3) / C18-C19-H19A / 109.5
C18-C19-H19B / 109.5 / H19A-C19-H19B / 109.5
C18-C19-H19C / 109.5 / H19A-C19-H19C / 109.5
H19B-C19-H19C / 109.5 / C14-C20-H20A / 109.5
C14-C20-H20B / 109.5 / H20A-C20-H20B / 109.5
C14-C20-H20C / 109.5 / H20A-C20-H20C / 109.5
H20B-C20-H20C / 109.5 / C23-C22-C28 / 123.4(3)
C23-C22-N6 / 118.0(3) / C28-C22-N6 / 118.6(3)
C22-C23-C25 / 116.9(4) / C22-C23-C24 / 121.2(4)
C25-C23-C24 / 121.9(4) / C23-C24-H24A / 109.5
C23-C24-H24B / 109.5 / H24A-C24-H24B / 109.5
C23-C24-H24C / 109.5 / H24A-C24-H24C / 109.5
H24B-C24-H24C / 109.5 / C26-C25-C23 / 120.7(4)
C26-C25-H25 / 119.7 / C23-C25-H25 / 119.7
C27-C26-C25 / 120.9(4) / C27-C26-H26 / 119.6
C25-C26-H26 / 119.6 / C26-C27-C28 / 120.8(4)
C26-C27-H27 / 119.6 / C28-C27-H27 / 119.6
C22-C28-C27 / 117.3(3) / C22-C28-C29 / 121.3(3)
C27-C28-C29 / 121.3(3) / C28-C29-H29A / 109.5
C28-C29-H29B / 109.5 / H29A-C29-H29B / 109.5
C28-C29-H29C / 109.5 / H29A-C29-H29C / 109.5
H29B-C29-H29C / 109.5 / N9-C30-N10 / 107.7(3)
N9-C30-S6 / 123.8(3) / N10-C30-S6 / 128.4(3)
C32-C31-N7 / 116.2(5) / C32-C31-C36 / 125.7(4)
N7-C31-C36 / 118.1(4) / C31-C32-C33 / 116.9(5)
C31-C32-C37 / 123.7(4) / C33-C32-C37 / 119.4(5)
C34-C33-C32 / 118.7(5) / C34-C33-H33 / 120.6
C32-C33-H33 / 120.6 / C33-C34-C35 / 124.3(5)
C33-C34-H34 / 117.9 / C35-C34-H34 / 117.9
C34-C35-C36 / 120.4(5) / C34-C35-H35 / 119.8
C36-C35-H35 / 119.8 / C35-C36-C31 / 113.9(5)
C35-C36-C71 / 124.4(5) / C31-C36-C71 / 121.7(4)
C32-C37-H37A / 109.5 / C32-C37-H37B / 109.5
H37A-C37-H37B / 109.5 / C32-C37-H37C / 109.5
H37A-C37-H37C / 109.5 / H37B-C37-H37C / 109.5
C39-C38-N7 / 107.0(3) / C39-C38-H38 / 126.5
N7-C38-H38 / 126.5 / C38-C39-N12 / 108.3(3)
C38-C39-H39 / 125.8 / N12-C39-H39 / 125.8
C41-C40-N8 / 108.6(3) / C41-C40-H40 / 125.7
N8-C40-H40 / 125.7 / C40-C41-N20 / 106.8(3)
C40-C41-H41 / 126.6 / N20-C41-H41 / 126.6
C50-N20-C41 / 109.3(3) / C50-N20-C43 / 125.6(3)
C41-N20-C43 / 125.1(3) / C48-C43-C44 / 122.7(4)
C48-C43-N20 / 119.1(4) / C44-C43-N20 / 118.3(3)
C43-C44-C45 / 117.5(4) / C43-C44-C72 / 120.4(4)
C45-C44-C72 / 122.1(4) / C46-C45-C44 / 120.4(4)
C46-C45-H45 / 119.8 / C44-C45-H45 / 119.8
C47-C46-C45 / 121.1(4) / C47-C46-H46 / 119.4
C45-C46-H46 / 119.4 / C46-C47-C48 / 120.6(4)
C46-C47-H47 / 119.7 / C48-C47-H47 / 119.7
C43-C48-C47 / 117.5(4) / C43-C48-C49 / 120.8(4)
C47-C48-C49 / 121.7(4) / C48-C49-H49A / 109.5
C48-C49-H49B / 109.5 / H49A-C49-H49B / 109.5
C48-C49-H49C / 109.5 / H49A-C49-H49C / 109.5
H49B-C49-H49C / 109.5 / N20-C50-N8 / 107.3(3)
N20-C50-S5 / 125.6(2) / N8-C50-S5 / 127.1(3)
C56-C51-C52 / 123.0(4) / C56-C51-N9 / 119.4(3)
C52-C51-N9 / 117.6(3) / C53-C52-C51 / 116.8(4)
C53-C52-C58 / 122.0(4) / C51-C52-C58 / 121.2(4)
C54-C53-C52 / 121.4(4) / C54-C53-H53 / 119.3
C52-C53-H53 / 119.3 / C55-C54-C53 / 120.2(4)
C55-C54-H54 / 119.9 / C53-C54-H54 / 119.9
C54-C55-C56 / 121.4(5) / C54-C55-H55 / 119.3
C56-C55-H55 / 119.3 / C51-C56-C55 / 117.2(4)
C51-C56-C57 / 122.6(3) / C55-C56-C57 / 120.2(4)
C56-C57-H57A / 109.5 / C56-C57-H57B / 109.5
H57A-C57-H57B / 109.5 / C56-C57-H57C / 109.5
H57A-C57-H57C / 109.5 / H57B-C57-H57C / 109.5
C52-C58-H58A / 109.5 / C52-C58-H58B / 109.5
H58A-C58-H58B / 109.5 / C52-C58-H58C / 109.5
H58A-C58-H58C / 109.5 / H58B-C58-H58C / 109.5
N3-C61-N4 / 106.6(3) / N3-C61-S2 / 127.2(2)
N4-C61-S2 / 126.1(2) / C63-C62-N4 / 106.7(3)
C63-C62-H62 / 126.6 / N4-C62-H62 / 126.6
C62-C63-N3 / 107.7(3) / C62-C63-H63 / 126.1
N3-C63-H63 / 126.1 / C65-C64-N6 / 106.9(3)
C65-C64-H64 / 126.6 / N6-C64-H64 / 126.6
C64-C65-N5 / 108.6(3) / C64-C65-H65 / 125.7
N5-C65-H65 / 125.7 / N6-C66-N5 / 106.8(3)
N6-C66-S3 / 125.8(2) / N5-C66-S3 / 127.3(2)
C68-C67-N10 / 108.7(3) / C68-C67-H67 / 125.6
N10-C67-H67 / 125.6 / C67-C68-N9 / 107.4(3)
C67-C68-H68 / 126.3 / N9-C68-H68 / 126.3
N12-B4-N8 / 115.6(3) / N12-B4-N10 / 113.4(3)
N8-B4-N10 / 109.3(3) / N12-B4-H4 / 105.9
N8-B4-H4 / 105.9 / N10-B4-H4 / 105.9
N7-C70-N12 / 105.9(3) / N7-C70-S4 / 124.4(2)
N12-C70-S4 / 129.6(3) / C36-C71-H71A / 109.5
C36-C71-H71B / 109.5 / H71A-C71-H71B / 109.5
C36-C71-H71C / 109.5 / H71A-C71-H71C / 109.5
H71B-C71-H71C / 109.5 / C44-C72-H72A / 109.5
C44-C72-H72B / 109.5 / H72A-C72-H72B / 109.5
C44-C72-H72C / 109.5 / H72A-C72-H72C / 109.5
H72B-C72-H72C / 109.5 / C1-N1-C2 / 107.6(2)
C1-N1-B3 / 127.4(3) / C2-N1-B3 / 124.9(3)
C1-N2-C3 / 109.4(3) / C1-N2-C4 / 123.9(3)
C3-N2-C4 / 126.6(3) / C61-N3-C63 / 109.3(3)
C61-N3-B3 / 122.1(3) / C63-N3-B3 / 128.1(3)
C61-N4-C62 / 109.5(3) / C61-N4-C13 / 126.1(3)
C62-N4-C13 / 124.3(3) / C66-N5-C65 / 108.2(3)
C66-N5-B3 / 124.1(2) / C65-N5-B3 / 127.6(3)
C66-N6-C64 / 109.5(3) / C66-N6-C22 / 125.3(3)
C64-N6-C22 / 125.1(3) / C70-N7-C38 / 110.2(3)
C70-N7-C31 / 124.9(3) / C38-N7-C31 / 124.6(3)
C50-N8-C40 / 108.1(3) / C50-N8-B4 / 121.2(3)
C40-N8-B4 / 130.7(3) / C30-N9-C68 / 108.9(3)
C30-N9-C51 / 125.4(3) / C68-N9-C51 / 125.7(3)
C30-N10-C67 / 107.2(3) / C30-N10-B4 / 125.5(3)
C67-N10-B4 / 127.1(3) / C70-N12-C39 / 108.5(3)
C70-N12-B4 / 131.9(3) / C39-N12-B4 / 118.6(3)
S6-Ni1-S1 / 87.51(3) / S6-Ni1-S2 / 162.60(3)
S1-Ni1-S2 / 106.14(3) / S6-Ni1-S5 / 101.06(3)
S1-Ni1-S5 / 100.60(3) / S2-Ni1-S5 / 87.22(3)
C1-S1-Ni1 / 99.72(10) / C61-S2-Ni1 / 108.42(11)
C50-S5-Ni1 / 103.17(12) / C30-S6-Ni1 / 100.46(12)
O1-C59-H59A / 109.5 / O1-C59-H59B / 109.5
H59A-C59-H59B / 109.5 / O1-C59-H59C / 109.5
H59A-C59-H59C / 109.5 / H59B-C59-H59C / 109.5
O2-C60-H60A / 109.5 / O2-C60-H60B / 109.5
H60A-C60-H60B / 109.5 / O2-C60-H60C / 109.5
H60A-C60-H60C / 109.5 / H60B-C60-H60C / 109.5
C59-O1-H1 / 109.5 / C60-O2-H2A / 109.5
H3W-O3-H4W / 105.(3)
Table 6. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å2) for SALIH_13_05A.
x/a / y/b / z/c / U(eq)
H2 / 0.6500 / 0.1324 / 0.2569 / 0.025
H3 / 0.7132 / 0.1432 / 0.1705 / 0.029
H6 / 0.5351 / 0.0850 / -0.0237 / 0.041
H7 / 0.6598 / 0.0157 / -0.0442 / 0.038
H8 / 0.7683 / -0.0260 / 0.0203 / 0.034
H10A / 0.8139 / 0.0239 / 0.1414 / 0.048
H10B / 0.8195 / -0.0437 / 0.1100 / 0.048
H10C / 0.7394 / -0.0341 / 0.1510 / 0.048
H11A / 0.4359 / 0.0998 / 0.0868 / 0.061
H11B / 0.4516 / 0.1458 / 0.0377 / 0.061
H11C / 0.5085 / 0.1609 / 0.0930 / 0.061
H3A / 0.4476 / 0.0065 / 0.2580 / 0.022
H15 / 0.3515 / 0.3997 / 0.2424 / 0.057
H16 / 0.1847 / 0.3955 / 0.2451 / 0.065
H17 / 0.1106 / 0.3009 / 0.2716 / 0.055
H19A / 0.1174 / 0.1941 / 0.3090 / 0.065
H19B / 0.2192 / 0.1708 / 0.3365 / 0.065
H19C / 0.1886 / 0.1502 / 0.2774 / 0.065
H20A / 0.5196 / 0.3037 / 0.2960 / 0.065
H20B / 0.5048 / 0.3467 / 0.2439 / 0.065
H20C / 0.5051 / 0.2683 / 0.2404 / 0.065
H24A / 0.5164 / -0.1775 / 0.3616 / 0.072
H24B / 0.5814 / -0.2382 / 0.3827 / 0.072
H24C / 0.6299 / -0.1783 / 0.3540 / 0.072
H25 / 0.5971 / -0.2369 / 0.4762 / 0.067
H26 / 0.6198 / -0.1815 / 0.5552 / 0.062
H27 / 0.6325 / -0.0688 / 0.5576 / 0.043
H29A / 0.6276 / 0.0345 / 0.5161 / 0.046
H29B / 0.5655 / 0.0366 / 0.4609 / 0.046
H29C / 0.6811 / 0.0345 / 0.4631 / 0.046
H33 / -0.1293 / 0.0658 / 0.4866 / 0.077
H34 / -0.1731 / -0.0386 / 0.5032 / 0.07
H35 / -0.1195 / -0.1279 / 0.4590 / 0.077
H37A / 0.0600 / 0.1143 / 0.4256 / 0.095
H37B / -0.0440 / 0.1408 / 0.4389 / 0.095
H37C / -0.0251 / 0.1214 / 0.3802 / 0.095
H38 / 0.1908 / 0.0026 / 0.4045 / 0.058
H39 / 0.2589 / 0.0159 / 0.3199 / 0.041
H40 / -0.0131 / 0.1116 / 0.2304 / 0.03
H41 / -0.0388 / 0.1779 / 0.1506 / 0.036
H45 / 0.0060 / 0.1169 / -0.0494 / 0.07
H46 / 0.1058 / 0.2054 / -0.0634 / 0.063
H47 / 0.1913 / 0.2568 / 0.0050 / 0.057
H49A / 0.1565 / 0.2390 / 0.1367 / 0.107
H49B / 0.2239 / 0.2743 / 0.0973 / 0.107
H49C / 0.2530 / 0.2037 / 0.1207 / 0.107
H53 / 0.1994 / -0.3687 / 0.1847 / 0.057
H54 / 0.2720 / -0.3724 / 0.1067 / 0.063
H55 / 0.2882 / -0.2786 / 0.0587 / 0.056
H57A / 0.1809 / -0.1230 / 0.0818 / 0.074
H57B / 0.2182 / -0.1671 / 0.0359 / 0.074
H57C / 0.2940 / -0.1377 / 0.0800 / 0.074
H58A / 0.1427 / -0.2271 / 0.2527 / 0.075
H58B / 0.1424 / -0.3056 / 0.2560 / 0.075
H58C / 0.0511 / -0.2677 / 0.2283 / 0.075
H62 / 0.4568 / 0.2201 / 0.3686 / 0.028
H63 / 0.5367 / 0.1116 / 0.3675 / 0.027
H64 / 0.7620 / -0.0403 / 0.3752 / 0.026
H65 / 0.7102 / 0.0209 / 0.2957 / 0.023
H67 / -0.0361 / -0.0585 / 0.1880 / 0.03
H68 / -0.0177 / -0.1670 / 0.1497 / 0.032
H4 / 0.2111 / 0.0136 / 0.2298 / 0.026
H71A / -0.0188 / -0.1726 / 0.3945 / 0.111
H71B / 0.0687 / -0.1273 / 0.3789 / 0.111
H71C / -0.0311 / -0.1281 / 0.3431 / 0.111
H72A / -0.0054 / 0.0271 / 0.0607 / 0.132
H72B / -0.0692 / 0.0441 / 0.0078 / 0.132
H72C / -0.0917 / 0.0792 / 0.0613 / 0.132
H59A / 0.3303 / 0.2985 / 0.4282 / 0.095
H59B / 0.3151 / 0.3437 / 0.3773 / 0.095
H59C / 0.3464 / 0.3761 / 0.4328 / 0.095
H60A / 0.2901 / 0.7321 / 0.4330 / 0.243
H60B / 0.2010 / 0.6836 / 0.4393 / 0.243
H60C / 0.1857 / 0.7613 / 0.4426 / 0.243
H1 / 0.4718 / 0.3629 / 0.3868 / 0.081
H2A / 0.2291 / 0.7581 / 0.3581 / 0.107
H3W / 0.262(5) / 0.836(3) / 0.346(3) / 0.149
H4W / 0.316(6) / 0.8635(17) / 0.311(3) / 0.149
Table 7. Hydrogen bond distances (Å) and angles (°) for SALIH_13_05A.
Donor-H / Acceptor-H / Donor-Acceptor / Angle
C3-H3...O2 / 0.95 / 2.44 / 3.360(5) / 164.6
C39-H39...S3 / 0.95 / 2.7 / 3.412(4) / 131.8
C40-H40...S4 / 0.95 / 2.74 / 3.367(3) / 124.3
C41-H41...O2 / 0.95 / 2.44 / 3.345(5) / 158.5
C62-H62...O1 / 0.95 / 2.38 / 3.257(5) / 153.3
C65-H65...S4 / 0.95 / 2.91 / 3.624(3) / 132.6
C67-H67...S4 / 0.95 / 2.9 / 3.498(4) / 121.9
O1-H1...S1 / 0.84 / 2.67 / 3.502(3) / 172.8
O2-H2A...O3 / 0.84 / 1.97 / 2.813(6) / 176.3
O3-H4W...S3 / 0.835(11) / 2.74(7) / 3.295(5) / 125.0