catena-Poly[[[4-amino-N-(quinoxalin-2-yl)benzenesulfonamidato]aquacadmium(II)]-μ-4-amino-N-(quinoxalin-2-yl)benzenesulfonamidato], [Cd(C14H11N4O2S)2(H2O)], has been synthesized hydrothermally and characterized by single-crystal X-ray diffraction, elemental analysis, fluorescence, IR and thermal analysis. Single-crystal X-ray analysis reveals that the complex is a one-dimensional zigzag chain structure, and the CdII cation has a distorted octahedral coordination geometry formed by five N atoms from three different sulfaquinoxaline ligands and one O atom from a water molecule. The fluorescence spectrum reveals that the complex emits strong blue fluorescence and thermal analysis shows that the complex has high thermal stability.
Supporting information
CCDC reference: 964428
Data collection: SMART (Bruker, 2002); cell refinement: SMART (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXL2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
catena-Poly[[[4-amino-
N-(quinoxalin-2-yl)benzenesulfonamidato]aquacadmium(II)]-µ-4-amino-
N-(quinoxalin-2-yl)benzenesulfonamidato]
top
Crystal data top
[Cd(C14H11N4O2S)2(H2O)] | F(000) = 1472 |
Mr = 729.07 | Dx = 1.636 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 8.2871 (2) Å | Cell parameters from 8105 reflections |
b = 30.7094 (6) Å | θ = 4.1–75.6° |
c = 12.1783 (2) Å | µ = 7.69 mm−1 |
β = 107.289 (2)° | T = 100 K |
V = 2959.25 (11) Å3 | Strip, bright yellow |
Z = 4 | 0.06 × 0.05 × 0.04 mm |
Data collection top
Agilent SuperNova Dual diffractometer with Cu at zero and Atlas CCD detector | 6044 independent reflections |
Radiation source: fine-focus sealed tube | 5543 reflections with I > 2σ(I) |
Detector resolution: 10.5594 pixels mm-1 | Rint = 0.022 |
φ and ω scans | θmax = 75.9°, θmin = 4.1° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | h = −9→10 |
Tmin = 0.656, Tmax = 0.749 | k = −34→38 |
13702 measured reflections | l = −15→9 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.063 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0268P)2 + 2.2508P] where P = (Fo2 + 2Fc2)/3 |
6044 reflections | (Δ/σ)max = 0.001 |
578 parameters | Δρmax = 0.36 e Å−3 |
305 restraints | Δρmin = −0.61 e Å−3 |
Special details top
Experimental. Absorption correction: CrysAlisPro, Agilent Technologies, Version 1.171.36.28
(release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44).
Empirical absorption correction using spherical harmonics, implemented in
SCALE3 ABSPACK scaling algorithm. |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cd1 | 0.80968 (2) | 0.18230 (2) | 0.13454 (2) | 0.01821 (5) | |
S2 | 1.41736 (7) | 0.29854 (2) | −0.05635 (4) | 0.01973 (11) | |
O2 | 1.4534 (2) | 0.25549 (5) | −0.09450 (14) | 0.0226 (3) | |
O1 | 0.5410 (2) | 0.20597 (6) | 0.10453 (15) | 0.0266 (4) | |
N1 | 0.8642 (2) | 0.25783 (6) | 0.14519 (17) | 0.0205 (4) | |
N7 | 0.7524 (2) | 0.15223 (6) | −0.05567 (15) | 0.0184 (4) | |
C16 | 1.1602 (3) | 0.27389 (7) | 0.16896 (17) | 0.0165 (4) | |
H16 | 1.1858 | 0.2682 | 0.2490 | 0.020* | |
C15 | 0.9943 (3) | 0.27157 (7) | 0.09856 (18) | 0.0168 (4) | |
C17 | 1.2884 (3) | 0.28454 (7) | 0.12181 (18) | 0.0179 (4) | |
H17 | 1.4019 | 0.2868 | 0.1697 | 0.022* | |
C20 | 1.2500 (3) | 0.29191 (7) | 0.00417 (17) | 0.0165 (4) | |
C18 | 0.9556 (3) | 0.28056 (7) | −0.01825 (19) | 0.0216 (4) | |
H18 | 0.8414 | 0.2799 | −0.0653 | 0.026* | |
N8 | 0.8516 (3) | 0.11005 (7) | −0.2290 (2) | 0.0393 (6) | |
C19 | 1.0832 (3) | 0.29043 (8) | −0.06624 (18) | 0.0216 (4) | |
H19 | 1.0574 | 0.2961 | −0.1463 | 0.026* | |
C10 | 0.6346 (3) | 0.14015 (7) | −0.15551 (19) | 0.0218 (4) | |
C7 | 0.9146 (3) | 0.14362 (7) | −0.0419 (2) | 0.0218 (4) | |
C11 | 0.4613 (3) | 0.14790 (8) | −0.1712 (2) | 0.0260 (5) | |
H11 | 0.4257 | 0.1612 | −0.1119 | 0.031* | |
C9 | 0.6846 (4) | 0.11897 (8) | −0.2435 (2) | 0.0304 (5) | |
C12 | 0.3444 (4) | 0.13614 (9) | −0.2726 (2) | 0.0385 (7) | |
H12 | 0.2280 | 0.1414 | −0.2829 | 0.046* | |
C14 | 0.5600 (5) | 0.10771 (9) | −0.3473 (2) | 0.0490 (9) | |
H14 | 0.5921 | 0.0940 | −0.4075 | 0.059* | |
C8 | 0.9624 (4) | 0.12178 (8) | −0.1327 (2) | 0.0330 (6) | |
H8 | 1.0785 | 0.1157 | −0.1219 | 0.040* | |
O3 | 1.5563 (2) | 0.31803 (6) | 0.03103 (15) | 0.0299 (4) | |
N5 | 1.0173 (2) | 0.15839 (7) | 0.06109 (17) | 0.0241 (4) | |
N4 | 1.2486 (9) | 0.3854 (4) | −0.2852 (10) | 0.0159 (15) | 0.504 (7) |
C21 | 1.2867 (9) | 0.3707 (3) | −0.1802 (9) | 0.0177 (15) | 0.504 (7) |
C24 | 1.2099 (9) | 0.4293 (3) | −0.3022 (8) | 0.0218 (14) | 0.504 (7) |
C13 | 0.3935 (5) | 0.11658 (10) | −0.3607 (2) | 0.0495 (9) | |
H13 | 0.3106 | 0.1093 | −0.4309 | 0.059* | |
N3 | 1.2357 (9) | 0.43870 (16) | −0.1002 (5) | 0.0333 (12) | 0.504 (7) |
C22 | 1.2801 (9) | 0.3978 (2) | −0.0855 (5) | 0.0254 (12) | 0.504 (7) |
H22 | 1.3087 | 0.3857 | −0.0104 | 0.030* | 0.504 (7) |
N2 | 1.3519 (3) | 0.32636 (6) | −0.16987 (17) | 0.0261 (4) | |
S1 | 1.2028 (4) | 0.14390 (9) | 0.1402 (3) | 0.0186 (5) | 0.504 (7) |
O4 | 1.2642 (4) | 0.17418 (11) | 0.2343 (4) | 0.0255 (10) | 0.504 (7) |
O5 | 1.3055 (6) | 0.13701 (15) | 0.0638 (5) | 0.0239 (10) | 0.504 (7) |
C1 | 1.1714 (17) | 0.0929 (7) | 0.1971 (14) | 0.0194 (17) | 0.504 (7) |
C2 | 1.1640 (9) | 0.09111 (19) | 0.3104 (5) | 0.0248 (12) | 0.504 (7) |
H2 | 1.1770 | 0.1169 | 0.3552 | 0.030* | 0.504 (7) |
C5 | 1.125 (2) | 0.0162 (10) | 0.179 (3) | 0.027 (2) | 0.504 (7) |
H5 | 1.1071 | −0.0094 | 0.1333 | 0.033* | 0.504 (7) |
C6 | 1.160 (5) | 0.0549 (8) | 0.132 (3) | 0.0279 (9) | 0.504 (7) |
H6 | 1.1748 | 0.0556 | 0.0574 | 0.033* | 0.504 (7) |
C25 | 1.1839 (12) | 0.4493 (6) | −0.4094 (14) | 0.0239 (16) | 0.504 (7) |
H25 | 1.1866 | 0.4321 | −0.4738 | 0.029* | 0.504 (7) |
C23 | 1.2030 (10) | 0.4557 (2) | −0.2095 (5) | 0.0298 (13) | 0.504 (7) |
C26 | 1.1544 (12) | 0.4931 (5) | −0.4229 (14) | 0.035 (2) | 0.504 (7) |
H26 | 1.1414 | 0.5063 | −0.4956 | 0.042* | 0.504 (7) |
C27 | 1.1437 (11) | 0.5181 (3) | −0.3322 (8) | 0.0419 (17) | 0.504 (7) |
H27 | 1.1215 | 0.5484 | −0.3433 | 0.050* | 0.504 (7) |
C28 | 1.1641 (11) | 0.5005 (2) | −0.2270 (6) | 0.0425 (15) | 0.504 (7) |
H28 | 1.1525 | 0.5180 | −0.1656 | 0.051* | 0.504 (7) |
C4 | 1.1166 (10) | 0.0138 (2) | 0.2917 (6) | 0.0278 (13) | 0.504 (7) |
C3 | 1.1377 (9) | 0.05188 (17) | 0.3564 (4) | 0.0264 (12) | 0.504 (7) |
H3 | 1.1339 | 0.0507 | 0.4335 | 0.032* | 0.504 (7) |
N6 | 1.0878 (11) | −0.02510 (16) | 0.3386 (5) | 0.0349 (13) | 0.504 (7) |
H2N | 1.089 (9) | −0.025 (2) | 0.411 (7) | 0.042* | 0.5036 |
S1A | 1.2084 (4) | 0.13902 (9) | 0.1039 (3) | 0.0197 (5) | 0.496 (7) |
O4A | 1.2937 (4) | 0.17208 (11) | 0.1867 (4) | 0.0208 (9)* | 0.496 (7) |
O5A | 1.2843 (6) | 0.12803 (17) | 0.0142 (5) | 0.0261 (11) | 0.496 (7) |
N3B | 1.3348 (10) | 0.44017 (16) | −0.0786 (4) | 0.0339 (13) | 0.496 (7) |
N6A | 1.1951 (13) | −0.02244 (18) | 0.3637 (5) | 0.0444 (17) | 0.496 (7) |
H22N | 1.199 (8) | −0.026 (3) | 0.423 (5) | 0.053* | 0.4964 |
C23B | 1.2909 (11) | 0.4571 (2) | −0.1880 (6) | 0.0314 (14) | 0.496 (7) |
C21B | 1.3440 (9) | 0.3697 (4) | −0.1639 (8) | 0.0163 (15) | 0.496 (7) |
C22B | 1.3613 (10) | 0.3982 (2) | −0.0674 (6) | 0.0272 (13) | 0.496 (7) |
H22B | 1.3934 | 0.3860 | 0.0077 | 0.033* | 0.496 (7) |
N4B | 1.2996 (10) | 0.3868 (4) | −0.2700 (10) | 0.0163 (15) | 0.496 (7) |
C25B | 1.2315 (12) | 0.4475 (6) | −0.3959 (14) | 0.0239 (16) | 0.496 (7) |
H25B | 1.2197 | 0.4290 | −0.4603 | 0.029* | 0.496 (7) |
C26B | 1.2092 (12) | 0.4913 (5) | −0.4100 (12) | 0.0286 (19) | 0.496 (7) |
H26B | 1.1828 | 0.5034 | −0.4850 | 0.034* | 0.496 (7) |
C28B | 1.2655 (12) | 0.5026 (2) | −0.2043 (6) | 0.0417 (17) | 0.496 (7) |
H28B | 1.2766 | 0.5211 | −0.1399 | 0.050* | 0.496 (7) |
C24B | 1.2724 (9) | 0.4301 (3) | −0.2842 (7) | 0.0204 (14) | 0.496 (7) |
C27B | 1.2251 (12) | 0.5198 (3) | −0.3119 (8) | 0.0411 (17) | 0.496 (7) |
H27B | 1.2075 | 0.5502 | −0.3229 | 0.049* | 0.496 (7) |
C1A | 1.2083 (17) | 0.0919 (7) | 0.1859 (14) | 0.0194 (17) | 0.496 (7) |
C2A | 1.2425 (10) | 0.09299 (19) | 0.3033 (5) | 0.0257 (12) | 0.496 (7) |
H2A | 1.270 (7) | 0.121 (2) | 0.344 (5) | 0.031* | 0.496 (7) |
C3A | 1.2400 (11) | 0.05491 (18) | 0.3626 (4) | 0.0321 (14) | 0.496 (7) |
H3A | 1.2675 | 0.0558 | 0.4440 | 0.038* | 0.496 (7) |
C4A | 1.1972 (11) | 0.0143 (2) | 0.3051 (6) | 0.0297 (14) | 0.496 (7) |
C5A | 1.163 (3) | 0.0142 (11) | 0.186 (3) | 0.027 (2) | 0.496 (7) |
H5A | 1.1412 | −0.0125 | 0.1450 | 0.033* | 0.496 (7) |
C6A | 1.161 (5) | 0.0528 (8) | 0.127 (3) | 0.0279 (9) | 0.496 (7) |
H6A | 1.1264 | 0.0526 | 0.0458 | 0.033* | 0.496 (7) |
H1W | 0.500 (4) | 0.2176 (12) | 0.038 (3) | 0.044 (9)* | |
H2W | 0.473 (5) | 0.1878 (14) | 0.119 (4) | 0.064 (12)* | |
H3N | 0.768 (4) | 0.2713 (11) | 0.109 (3) | 0.036 (8)* | |
H4N | 0.892 (4) | 0.2620 (10) | 0.219 (3) | 0.030 (8)* | |
H1N | 1.125 (6) | −0.0486 (17) | 0.316 (4) | 0.091 (16)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02152 (8) | 0.01905 (8) | 0.01406 (8) | −0.00422 (5) | 0.00527 (5) | −0.00026 (5) |
S2 | 0.0227 (2) | 0.0204 (3) | 0.0177 (2) | −0.00455 (19) | 0.00852 (19) | −0.00223 (19) |
O2 | 0.0264 (8) | 0.0211 (8) | 0.0223 (8) | 0.0008 (6) | 0.0101 (6) | −0.0008 (6) |
O1 | 0.0175 (8) | 0.0378 (10) | 0.0234 (9) | −0.0056 (7) | 0.0047 (6) | 0.0015 (7) |
N1 | 0.0187 (9) | 0.0230 (10) | 0.0209 (10) | −0.0019 (7) | 0.0073 (7) | −0.0036 (8) |
N7 | 0.0212 (9) | 0.0171 (9) | 0.0172 (8) | 0.0009 (7) | 0.0061 (7) | 0.0018 (7) |
C16 | 0.0200 (10) | 0.0161 (10) | 0.0126 (9) | 0.0012 (8) | 0.0037 (8) | 0.0010 (7) |
C15 | 0.0161 (9) | 0.0137 (9) | 0.0209 (10) | 0.0001 (7) | 0.0062 (8) | −0.0029 (8) |
C17 | 0.0154 (9) | 0.0214 (11) | 0.0146 (9) | −0.0002 (8) | 0.0009 (7) | −0.0023 (8) |
C20 | 0.0179 (9) | 0.0169 (10) | 0.0145 (9) | −0.0013 (8) | 0.0044 (7) | 0.0011 (8) |
C18 | 0.0170 (10) | 0.0241 (11) | 0.0198 (10) | 0.0012 (8) | −0.0005 (8) | −0.0013 (9) |
N8 | 0.0707 (17) | 0.0224 (11) | 0.0357 (13) | 0.0033 (11) | 0.0326 (12) | −0.0008 (9) |
C19 | 0.0242 (11) | 0.0242 (11) | 0.0133 (9) | 0.0025 (9) | 0.0008 (8) | 0.0022 (8) |
C10 | 0.0326 (12) | 0.0134 (10) | 0.0163 (10) | −0.0009 (8) | 0.0027 (9) | 0.0020 (8) |
C7 | 0.0245 (11) | 0.0172 (10) | 0.0266 (11) | 0.0013 (8) | 0.0120 (9) | 0.0052 (9) |
C11 | 0.0291 (12) | 0.0184 (11) | 0.0242 (11) | −0.0026 (9) | −0.0019 (9) | 0.0032 (9) |
C9 | 0.0581 (16) | 0.0155 (11) | 0.0191 (11) | −0.0017 (10) | 0.0139 (11) | −0.0011 (9) |
C12 | 0.0441 (15) | 0.0242 (13) | 0.0308 (14) | −0.0096 (11) | −0.0140 (11) | 0.0100 (11) |
C14 | 0.101 (3) | 0.0235 (13) | 0.0198 (13) | −0.0150 (15) | 0.0131 (15) | −0.0068 (10) |
C8 | 0.0411 (14) | 0.0236 (12) | 0.0442 (15) | 0.0069 (10) | 0.0279 (12) | 0.0048 (11) |
O3 | 0.0237 (8) | 0.0403 (10) | 0.0278 (9) | −0.0135 (7) | 0.0108 (7) | −0.0113 (8) |
N5 | 0.0181 (9) | 0.0257 (10) | 0.0274 (10) | −0.0002 (7) | 0.0052 (7) | 0.0078 (8) |
N4 | 0.012 (4) | 0.017 (2) | 0.019 (3) | −0.003 (4) | 0.006 (3) | −0.001 (2) |
C21 | 0.014 (4) | 0.015 (2) | 0.024 (3) | −0.001 (3) | 0.005 (3) | −0.006 (2) |
C24 | 0.018 (3) | 0.016 (2) | 0.030 (3) | 0.002 (3) | 0.006 (3) | −0.003 (2) |
C13 | 0.079 (2) | 0.0305 (15) | 0.0201 (13) | −0.0234 (15) | −0.0139 (13) | 0.0040 (11) |
N3 | 0.044 (3) | 0.025 (2) | 0.030 (2) | 0.006 (2) | 0.010 (2) | −0.0088 (18) |
C22 | 0.031 (3) | 0.026 (3) | 0.019 (3) | 0.001 (3) | 0.008 (3) | −0.0049 (19) |
N2 | 0.0495 (13) | 0.0163 (9) | 0.0175 (9) | −0.0021 (8) | 0.0174 (9) | −0.0015 (7) |
S1 | 0.0145 (6) | 0.0170 (8) | 0.0209 (12) | −0.0012 (5) | 0.0001 (9) | 0.0005 (8) |
O4 | 0.0218 (17) | 0.0224 (17) | 0.027 (2) | −0.0044 (13) | −0.0016 (15) | −0.0041 (14) |
O5 | 0.021 (2) | 0.028 (2) | 0.031 (3) | 0.0037 (15) | 0.019 (2) | 0.002 (2) |
C1 | 0.014 (5) | 0.0180 (13) | 0.026 (3) | 0.003 (4) | 0.006 (3) | 0.0034 (19) |
C2 | 0.027 (3) | 0.021 (2) | 0.022 (2) | 0.000 (2) | 0.001 (2) | −0.0038 (18) |
C5 | 0.039 (7) | 0.018 (2) | 0.022 (3) | 0.007 (5) | 0.006 (6) | −0.004 (2) |
C6 | 0.0381 (13) | 0.024 (2) | 0.020 (2) | 0.0046 (17) | 0.0069 (14) | −0.0006 (14) |
C25 | 0.018 (5) | 0.0234 (16) | 0.031 (3) | 0.011 (4) | 0.009 (4) | 0.006 (2) |
C23 | 0.035 (3) | 0.023 (2) | 0.028 (3) | 0.005 (3) | 0.005 (3) | −0.001 (2) |
C26 | 0.031 (5) | 0.023 (3) | 0.050 (4) | 0.016 (5) | 0.011 (5) | 0.013 (3) |
C27 | 0.051 (4) | 0.019 (3) | 0.047 (4) | 0.006 (4) | 0.001 (4) | 0.005 (2) |
C28 | 0.054 (4) | 0.023 (3) | 0.046 (3) | 0.006 (3) | 0.008 (3) | −0.013 (2) |
C4 | 0.036 (3) | 0.020 (2) | 0.025 (3) | 0.011 (3) | 0.007 (3) | 0.005 (2) |
C3 | 0.036 (3) | 0.022 (2) | 0.018 (2) | 0.002 (2) | 0.005 (2) | −0.0012 (17) |
N6 | 0.066 (4) | 0.015 (2) | 0.024 (3) | 0.001 (2) | 0.014 (3) | −0.0001 (18) |
S1A | 0.0212 (8) | 0.0199 (8) | 0.0167 (12) | −0.0017 (5) | 0.0035 (9) | −0.0012 (8) |
O5A | 0.026 (2) | 0.035 (2) | 0.021 (2) | 0.0005 (16) | 0.014 (2) | −0.0059 (19) |
N3B | 0.056 (4) | 0.024 (2) | 0.021 (2) | 0.006 (3) | 0.011 (3) | −0.0026 (17) |
N6A | 0.087 (5) | 0.019 (2) | 0.021 (3) | 0.003 (3) | 0.007 (3) | 0.0013 (19) |
C23B | 0.049 (4) | 0.020 (2) | 0.025 (3) | 0.005 (3) | 0.012 (3) | −0.002 (2) |
C21B | 0.014 (4) | 0.021 (3) | 0.014 (3) | 0.001 (3) | 0.004 (3) | 0.002 (2) |
C22B | 0.037 (4) | 0.022 (2) | 0.020 (3) | 0.004 (3) | 0.004 (3) | −0.0023 (19) |
N4B | 0.014 (4) | 0.014 (2) | 0.021 (3) | −0.004 (4) | 0.004 (3) | −0.001 (2) |
C25B | 0.018 (5) | 0.0234 (16) | 0.031 (3) | 0.011 (4) | 0.009 (4) | 0.006 (2) |
C26B | 0.030 (5) | 0.026 (3) | 0.033 (4) | 0.011 (4) | 0.014 (5) | 0.011 (3) |
C28B | 0.072 (5) | 0.018 (3) | 0.037 (3) | 0.007 (3) | 0.020 (4) | −0.006 (2) |
C24B | 0.019 (4) | 0.020 (2) | 0.023 (3) | 0.000 (3) | 0.008 (3) | 0.001 (2) |
C27B | 0.057 (5) | 0.018 (3) | 0.049 (4) | 0.007 (4) | 0.017 (4) | 0.004 (3) |
C1A | 0.014 (5) | 0.0180 (13) | 0.026 (3) | 0.003 (4) | 0.006 (3) | 0.0034 (19) |
C2A | 0.036 (4) | 0.017 (2) | 0.021 (2) | −0.001 (3) | 0.004 (3) | −0.0037 (18) |
C3A | 0.055 (4) | 0.020 (2) | 0.018 (2) | 0.003 (3) | 0.006 (3) | −0.0013 (18) |
C4A | 0.047 (4) | 0.016 (2) | 0.023 (3) | 0.015 (3) | 0.006 (3) | −0.0001 (19) |
C5A | 0.039 (7) | 0.018 (2) | 0.022 (3) | 0.007 (5) | 0.006 (6) | −0.004 (2) |
C6A | 0.0381 (13) | 0.024 (2) | 0.020 (2) | 0.0046 (17) | 0.0069 (14) | −0.0006 (14) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.2665 (17) | S1—O4 | 1.446 (4) |
Cd1—N5 | 2.2836 (19) | S1—O5 | 1.451 (4) |
Cd1—N2i | 2.3176 (19) | S1—C1 | 1.764 (19) |
Cd1—N1 | 2.359 (2) | C1—C6 | 1.400 (16) |
Cd1—N7 | 2.4062 (18) | C1—C2 | 1.400 (15) |
Cd1—N4i | 2.416 (13) | C2—C3 | 1.373 (8) |
Cd1—N4Bi | 2.433 (13) | C2—H2 | 0.9500 |
S2—O3 | 1.4450 (17) | C5—C6 | 1.385 (15) |
S2—O2 | 1.4613 (16) | C5—C4 | 1.40 (3) |
S2—N2 | 1.578 (2) | C5—H5 | 0.9500 |
S2—C20 | 1.765 (2) | C6—H6 | 0.9500 |
O1—H1W | 0.86 (4) | C25—C26 | 1.37 (2) |
O1—H2W | 0.85 (4) | C25—H25 | 0.9500 |
N1—C15 | 1.423 (3) | C23—C28 | 1.416 (9) |
N1—H3N | 0.89 (3) | C26—C27 | 1.370 (19) |
N1—H4N | 0.87 (3) | C26—H26 | 0.9500 |
N7—C7 | 1.331 (3) | C27—C28 | 1.354 (12) |
N7—C10 | 1.365 (3) | C27—H27 | 0.9500 |
C16—C17 | 1.389 (3) | C28—H28 | 0.9500 |
C16—C15 | 1.389 (3) | C4—N6 | 1.375 (9) |
C16—H16 | 0.9500 | C4—C3 | 1.392 (9) |
C15—C18 | 1.390 (3) | C3—H3 | 0.9500 |
C17—C20 | 1.391 (3) | N6—H2N | 0.88 (8) |
C17—H17 | 0.9500 | N6—H1N | 0.86 (5) |
C20—C19 | 1.394 (3) | S1A—O5A | 1.453 (4) |
C18—C19 | 1.386 (3) | S1A—O4A | 1.457 (4) |
C18—H18 | 0.9500 | S1A—C1A | 1.757 (19) |
N8—C8 | 1.308 (4) | N3B—C22B | 1.309 (8) |
N8—C9 | 1.369 (4) | N3B—C23B | 1.374 (8) |
C19—H19 | 0.9500 | N6A—C4A | 1.339 (9) |
C10—C11 | 1.412 (3) | N6A—H22N | 0.72 (7) |
C10—C9 | 1.417 (3) | N6A—H1N | 1.06 (5) |
C7—N5 | 1.368 (3) | C23B—C24B | 1.405 (11) |
C7—C8 | 1.445 (3) | C23B—C28B | 1.418 (9) |
C11—C12 | 1.372 (3) | C21B—N4B | 1.341 (16) |
C11—H11 | 0.9500 | C21B—C22B | 1.437 (12) |
C9—C14 | 1.417 (4) | C22B—H22B | 0.9500 |
C12—C13 | 1.391 (5) | N4B—C24B | 1.351 (16) |
C12—H12 | 0.9500 | N4B—Cd1ii | 2.433 (13) |
C14—C13 | 1.368 (5) | C25B—C26B | 1.36 (2) |
C14—H14 | 0.9500 | C25B—C24B | 1.405 (18) |
C8—H8 | 0.9500 | C25B—H25B | 0.9500 |
N5—S1 | 1.615 (3) | C26B—C27B | 1.455 (17) |
N5—S1A | 1.625 (4) | C26B—H26B | 0.9500 |
N4—C21 | 1.303 (17) | C28B—C27B | 1.358 (11) |
N4—C24 | 1.386 (16) | C28B—H28B | 0.9500 |
N4—Cd1ii | 2.415 (13) | C27B—H27B | 0.9500 |
C21—C22 | 1.436 (12) | C1A—C2A | 1.373 (17) |
C21—N2 | 1.457 (10) | C1A—C6A | 1.393 (15) |
C24—C25 | 1.399 (19) | C2A—C3A | 1.377 (8) |
C24—C23 | 1.404 (11) | C2A—H2A | 0.98 (6) |
C13—H13 | 0.9500 | C3A—C4A | 1.421 (9) |
N3—C22 | 1.306 (8) | C3A—H3A | 0.9500 |
N3—C23 | 1.378 (8) | C4A—C5A | 1.39 (3) |
C22—H22 | 0.9500 | C5A—C6A | 1.380 (16) |
N2—C21B | 1.336 (11) | C5A—H5A | 0.9500 |
N2—Cd1ii | 2.3176 (19) | C6A—H6A | 0.9500 |
| | | |
O1—Cd1—N5 | 149.15 (7) | C21B—N2—Cd1ii | 100.1 (4) |
O1—Cd1—N2i | 92.50 (7) | C21—N2—Cd1ii | 94.6 (4) |
N5—Cd1—N2i | 117.68 (7) | S2—N2—Cd1ii | 138.24 (11) |
O1—Cd1—N1 | 81.75 (7) | O4—S1—O5 | 117.8 (3) |
N5—Cd1—N1 | 100.56 (7) | O4—S1—N5 | 110.1 (2) |
N2i—Cd1—N1 | 95.07 (7) | O5—S1—N5 | 107.1 (2) |
O1—Cd1—N7 | 93.71 (6) | O4—S1—C1 | 108.5 (6) |
N5—Cd1—N7 | 57.01 (7) | O5—S1—C1 | 107.8 (5) |
N2i—Cd1—N7 | 150.66 (7) | N5—S1—C1 | 104.7 (5) |
N1—Cd1—N7 | 114.20 (6) | C6—C1—C2 | 121 (2) |
O1—Cd1—N4i | 91.58 (19) | C6—C1—S1 | 120.7 (17) |
N5—Cd1—N4i | 98.9 (3) | C2—C1—S1 | 118.5 (12) |
N2i—Cd1—N4i | 58.1 (3) | C3—C2—C1 | 119.6 (9) |
N1—Cd1—N4i | 152.2 (3) | C3—C2—H2 | 120.2 |
N7—Cd1—N4i | 93.1 (3) | C1—C2—H2 | 120.2 |
O1—Cd1—N4Bi | 100.7 (2) | C6—C5—C4 | 122 (3) |
N5—Cd1—N4Bi | 92.5 (3) | C6—C5—H5 | 119.0 |
N2i—Cd1—N4Bi | 54.9 (3) | C4—C5—H5 | 119.0 |
N1—Cd1—N4Bi | 149.8 (3) | C5—C6—C1 | 118 (3) |
N7—Cd1—N4Bi | 95.7 (3) | C5—C6—H6 | 121.1 |
O3—S2—O2 | 114.53 (10) | C1—C6—H6 | 121.1 |
O3—S2—N2 | 114.34 (11) | C26—C25—C24 | 121.0 (15) |
O2—S2—N2 | 105.12 (10) | C26—C25—H25 | 119.5 |
O3—S2—C20 | 107.06 (10) | C24—C25—H25 | 119.5 |
O2—S2—C20 | 106.79 (10) | N3—C23—C24 | 121.0 (6) |
N2—S2—C20 | 108.66 (11) | N3—C23—C28 | 119.0 (6) |
Cd1—O1—H1W | 112 (2) | C24—C23—C28 | 120.0 (6) |
Cd1—O1—H2W | 116 (3) | C27—C26—C25 | 120.4 (14) |
H1W—O1—H2W | 112 (3) | C27—C26—H26 | 119.8 |
C15—N1—Cd1 | 115.14 (13) | C25—C26—H26 | 119.8 |
C15—N1—H3N | 110 (2) | C28—C27—C26 | 121.2 (9) |
Cd1—N1—H3N | 107 (2) | C28—C27—H27 | 119.4 |
C15—N1—H4N | 111.8 (19) | C26—C27—H27 | 119.4 |
Cd1—N1—H4N | 101 (2) | C27—C28—C23 | 119.4 (6) |
H3N—N1—H4N | 111 (3) | C27—C28—H28 | 120.3 |
C7—N7—C10 | 119.1 (2) | C23—C28—H28 | 120.3 |
C7—N7—Cd1 | 93.01 (14) | N6—C4—C3 | 120.2 (6) |
C10—N7—Cd1 | 147.77 (15) | N6—C4—C5 | 121.4 (14) |
C17—C16—C15 | 119.71 (19) | C3—C4—C5 | 118.4 (14) |
C17—C16—H16 | 120.1 | C2—C3—C4 | 121.0 (5) |
C15—C16—H16 | 120.1 | C2—C3—H3 | 119.5 |
C16—C15—C18 | 120.42 (19) | C4—C3—H3 | 119.5 |
C16—C15—N1 | 119.80 (19) | C4—N6—H2N | 117 (5) |
C18—C15—N1 | 119.72 (19) | C4—N6—H1N | 118 (3) |
C16—C17—C20 | 119.67 (19) | H2N—N6—H1N | 116 (6) |
C16—C17—H17 | 120.2 | O5A—S1A—O4A | 116.9 (3) |
C20—C17—H17 | 120.2 | O5A—S1A—N5 | 116.2 (3) |
C17—C20—C19 | 120.68 (19) | O4A—S1A—N5 | 101.1 (2) |
C17—C20—S2 | 118.74 (16) | O5A—S1A—C1A | 108.0 (5) |
C19—C20—S2 | 120.35 (16) | O4A—S1A—C1A | 105.2 (6) |
C19—C18—C15 | 120.17 (19) | N5—S1A—C1A | 108.6 (4) |
C19—C18—H18 | 119.9 | C22B—N3B—C23B | 117.5 (5) |
C15—C18—H18 | 119.9 | C4A—N6A—H22N | 130 (7) |
C8—N8—C9 | 118.3 (2) | C4A—N6A—H1N | 116 (3) |
C18—C19—C20 | 119.3 (2) | H22N—N6A—H1N | 107 (7) |
C18—C19—H19 | 120.4 | N3B—C23B—C24B | 121.1 (6) |
C20—C19—H19 | 120.4 | N3B—C23B—C28B | 119.6 (5) |
N7—C10—C11 | 120.3 (2) | C24B—C23B—C28B | 119.3 (6) |
N7—C10—C9 | 120.4 (2) | N2—C21B—N4B | 110.0 (9) |
C11—C10—C9 | 119.3 (2) | N2—C21B—C22B | 131.0 (8) |
N7—C7—N5 | 112.3 (2) | N4B—C21B—C22B | 118.8 (9) |
N7—C7—C8 | 119.5 (2) | N3B—C22B—C21B | 122.7 (6) |
N5—C7—C8 | 128.2 (2) | N3B—C22B—H22B | 118.6 |
C12—C11—C10 | 119.7 (3) | C21B—C22B—H22B | 118.6 |
C12—C11—H11 | 120.2 | C21B—N4B—C24B | 119.7 (11) |
C10—C11—H11 | 120.2 | C21B—N4B—Cd1ii | 94.6 (8) |
N8—C9—C14 | 120.5 (3) | C24B—N4B—Cd1ii | 145.7 (9) |
N8—C9—C10 | 120.4 (2) | C26B—C25B—C24B | 118.8 (14) |
C14—C9—C10 | 119.2 (3) | C26B—C25B—H25B | 120.6 |
C11—C12—C13 | 121.2 (3) | C24B—C25B—H25B | 120.6 |
C11—C12—H12 | 119.4 | C25B—C26B—C27B | 120.9 (12) |
C13—C12—H12 | 119.4 | C25B—C26B—H26B | 119.5 |
C13—C14—C9 | 120.0 (3) | C27B—C26B—H26B | 119.5 |
C13—C14—H14 | 120.0 | C27B—C28B—C23B | 120.1 (6) |
C9—C14—H14 | 120.0 | C27B—C28B—H28B | 120.0 |
N8—C8—C7 | 122.3 (2) | C23B—C28B—H28B | 120.0 |
N8—C8—H8 | 118.8 | N4B—C24B—C25B | 118.7 (11) |
C7—C8—H8 | 118.8 | N4B—C24B—C23B | 120.1 (8) |
C7—N5—S1 | 132.7 (2) | C25B—C24B—C23B | 121.2 (10) |
C7—N5—S1A | 117.0 (2) | C28B—C27B—C26B | 119.7 (8) |
C7—N5—Cd1 | 97.47 (13) | C28B—C27B—H27B | 120.2 |
S1—N5—Cd1 | 123.34 (17) | C26B—C27B—H27B | 120.2 |
S1A—N5—Cd1 | 140.12 (17) | C2A—C1A—C6A | 119 (2) |
C21—N4—C24 | 117.5 (11) | C2A—C1A—S1A | 122.5 (13) |
C21—N4—Cd1ii | 94.5 (8) | C6A—C1A—S1A | 117.9 (18) |
C24—N4—Cd1ii | 147.5 (8) | C1A—C2A—C3A | 119.7 (10) |
N4—C21—C22 | 122.1 (9) | C1A—C2A—H2A | 119 (4) |
N4—C21—N2 | 112.6 (9) | C3A—C2A—H2A | 121 (4) |
C22—C21—N2 | 125.0 (8) | C2A—C3A—C4A | 121.8 (5) |
N4—C24—C25 | 122.0 (11) | C2A—C3A—H3A | 119.1 |
N4—C24—C23 | 120.2 (8) | C4A—C3A—H3A | 119.1 |
C25—C24—C23 | 117.8 (10) | N6A—C4A—C5A | 121.5 (14) |
C14—C13—C12 | 120.6 (3) | N6A—C4A—C3A | 121.2 (6) |
C14—C13—H13 | 119.7 | C5A—C4A—C3A | 117.3 (14) |
C12—C13—H13 | 119.7 | C6A—C5A—C4A | 120 (3) |
C22—N3—C23 | 117.5 (5) | C6A—C5A—H5A | 119.9 |
N3—C22—C21 | 121.5 (6) | C4A—C5A—H5A | 119.9 |
N3—C22—H22 | 119.2 | C5A—C6A—C1A | 121 (3) |
C21—C22—H22 | 119.2 | C5A—C6A—H6A | 119.4 |
C21B—N2—S2 | 120.1 (4) | C1A—C6A—H6A | 119.4 |
C21—N2—S2 | 127.2 (4) | | |
| | | |
C17—C16—C15—C18 | −1.1 (3) | O5—S1—C1—C6 | −33 (2) |
C17—C16—C15—N1 | 175.79 (19) | N5—S1—C1—C6 | 81 (2) |
Cd1—N1—C15—C16 | −90.8 (2) | O4—S1—C1—C2 | 16.4 (10) |
Cd1—N1—C15—C18 | 86.1 (2) | O5—S1—C1—C2 | 145.1 (8) |
C15—C16—C17—C20 | −1.3 (3) | N5—S1—C1—C2 | −101.2 (9) |
C16—C17—C20—C19 | 2.6 (3) | C6—C1—C2—C3 | −3 (2) |
C16—C17—C20—S2 | −172.05 (16) | S1—C1—C2—C3 | 179.3 (6) |
O3—S2—C20—C17 | −30.7 (2) | C4—C5—C6—C1 | −5 (4) |
O2—S2—C20—C17 | 92.41 (19) | C2—C1—C6—C5 | 6 (4) |
N2—S2—C20—C17 | −154.67 (18) | S1—C1—C6—C5 | −176 (2) |
O3—S2—C20—C19 | 154.68 (19) | N4—C24—C25—C26 | −176.6 (8) |
O2—S2—C20—C19 | −82.2 (2) | C23—C24—C25—C26 | 0.7 (12) |
N2—S2—C20—C19 | 30.7 (2) | C22—N3—C23—C24 | 2.8 (10) |
C16—C15—C18—C19 | 2.3 (3) | C22—N3—C23—C28 | −176.4 (6) |
N1—C15—C18—C19 | −174.6 (2) | N4—C24—C23—N3 | 0.6 (10) |
C15—C18—C19—C20 | −1.0 (3) | C25—C24—C23—N3 | −176.7 (7) |
C17—C20—C19—C18 | −1.4 (3) | N4—C24—C23—C28 | 179.7 (7) |
S2—C20—C19—C18 | 173.12 (17) | C25—C24—C23—C28 | 2.4 (11) |
C7—N7—C10—C11 | 178.4 (2) | C24—C25—C26—C27 | −2.5 (14) |
Cd1—N7—C10—C11 | 4.2 (4) | C25—C26—C27—C28 | 1.0 (14) |
C7—N7—C10—C9 | −0.4 (3) | C26—C27—C28—C23 | 2.2 (13) |
Cd1—N7—C10—C9 | −174.65 (19) | N3—C23—C28—C27 | 175.3 (7) |
C10—N7—C7—N5 | 178.79 (19) | C24—C23—C28—C27 | −3.9 (11) |
Cd1—N7—C7—N5 | −4.27 (19) | C6—C5—C4—N6 | −178 (2) |
C10—N7—C7—C8 | 0.1 (3) | C6—C5—C4—C3 | 2 (3) |
Cd1—N7—C7—C8 | 176.99 (19) | C1—C2—C3—C4 | −0.6 (11) |
N7—C10—C11—C12 | 179.1 (2) | N6—C4—C3—C2 | −179.0 (6) |
C9—C10—C11—C12 | −2.1 (3) | C5—C4—C3—C2 | 1.0 (13) |
C8—N8—C9—C14 | 178.7 (2) | C7—N5—S1A—O5A | 32.1 (4) |
C8—N8—C9—C10 | −0.4 (4) | S1—N5—S1A—O5A | −169.0 (8) |
N7—C10—C9—N8 | 0.6 (3) | Cd1—N5—S1A—O5A | 179.0 (3) |
C11—C10—C9—N8 | −178.3 (2) | C7—N5—S1A—O4A | 159.7 (2) |
N7—C10—C9—C14 | −178.6 (2) | S1—N5—S1A—O4A | −41.4 (6) |
C11—C10—C9—C14 | 2.6 (3) | Cd1—N5—S1A—O4A | −53.3 (3) |
C10—C11—C12—C13 | 0.1 (4) | C7—N5—S1A—C1A | −89.9 (7) |
N8—C9—C14—C13 | 179.7 (3) | S1—N5—S1A—C1A | 69.0 (9) |
C10—C9—C14—C13 | −1.2 (4) | Cd1—N5—S1A—C1A | 57.1 (7) |
C9—N8—C8—C7 | 0.0 (4) | C22B—N3B—C23B—C24B | 1.1 (11) |
N7—C7—C8—N8 | 0.1 (4) | C22B—N3B—C23B—C28B | −178.2 (7) |
N5—C7—C8—N8 | −178.4 (2) | C21—N2—C21B—N4B | −67 (2) |
N7—C7—N5—S1 | 155.6 (2) | S2—N2—C21B—N4B | 174.5 (5) |
C8—C7—N5—S1 | −25.8 (4) | Cd1ii—N2—C21B—N4B | 6.3 (6) |
N7—C7—N5—S1A | 163.88 (19) | C21—N2—C21B—C22B | 107 (3) |
C8—C7—N5—S1A | −17.5 (3) | S2—N2—C21B—C22B | −11.0 (9) |
N7—C7—N5—Cd1 | 4.5 (2) | Cd1ii—N2—C21B—C22B | −179.3 (7) |
C8—C7—N5—Cd1 | −176.9 (2) | C23B—N3B—C22B—C21B | −0.9 (11) |
C24—N4—C21—C22 | 3.5 (11) | N2—C21B—C22B—N3B | −173.7 (7) |
Cd1ii—N4—C21—C22 | 178.1 (6) | N4B—C21B—C22B—N3B | 0.3 (11) |
C24—N4—C21—N2 | −170.4 (6) | N2—C21B—N4B—C24B | 175.3 (6) |
Cd1ii—N4—C21—N2 | 4.2 (6) | C22B—C21B—N4B—C24B | 0.1 (11) |
C21—N4—C24—C25 | 173.5 (8) | N2—C21B—N4B—Cd1ii | −5.9 (6) |
Cd1ii—N4—C24—C25 | 3.6 (14) | C22B—C21B—N4B—Cd1ii | 178.9 (6) |
C21—N4—C24—C23 | −3.7 (10) | C24B—C25B—C26B—C27B | −0.7 (14) |
Cd1ii—N4—C24—C23 | −173.6 (7) | N3B—C23B—C28B—C27B | 178.8 (7) |
C9—C14—C13—C12 | −0.9 (4) | C24B—C23B—C28B—C27B | −0.6 (12) |
C11—C12—C13—C14 | 1.5 (4) | C21B—N4B—C24B—C25B | 177.9 (8) |
C23—N3—C22—C21 | −3.0 (10) | Cd1ii—N4B—C24B—C25B | 0.0 (14) |
N4—C21—C22—N3 | −0.2 (11) | C21B—N4B—C24B—C23B | 0.1 (11) |
N2—C21—C22—N3 | 173.0 (6) | Cd1ii—N4B—C24B—C23B | −177.8 (7) |
N4—C21—N2—C21B | 104 (3) | C26B—C25B—C24B—N4B | −178.0 (8) |
C22—C21—N2—C21B | −69 (2) | C26B—C25B—C24B—C23B | −0.3 (13) |
N4—C21—N2—S2 | 177.5 (5) | N3B—C23B—C24B—N4B | −0.7 (11) |
C22—C21—N2—S2 | 3.7 (9) | C28B—C23B—C24B—N4B | 178.6 (7) |
N4—C21—N2—Cd1ii | −4.3 (6) | N3B—C23B—C24B—C25B | −178.4 (8) |
C22—C21—N2—Cd1ii | −178.1 (7) | C28B—C23B—C24B—C25B | 0.9 (12) |
O3—S2—N2—C21B | −38.3 (5) | C23B—C28B—C27B—C26B | −0.4 (13) |
O2—S2—N2—C21B | −164.8 (4) | C25B—C26B—C27B—C28B | 1.0 (14) |
C20—S2—N2—C21B | 81.2 (4) | O5A—S1A—C1A—C2A | 140.7 (8) |
O3—S2—N2—C21 | −58.6 (4) | O4A—S1A—C1A—C2A | 15.1 (10) |
O2—S2—N2—C21 | 175.0 (4) | N5—S1A—C1A—C2A | −92.5 (10) |
C20—S2—N2—C21 | 60.9 (4) | O5A—S1A—C1A—C6A | −43 (2) |
O3—S2—N2—Cd1ii | 124.17 (17) | O4A—S1A—C1A—C6A | −169 (2) |
O2—S2—N2—Cd1ii | −2.3 (2) | N5—S1A—C1A—C6A | 83 (2) |
C20—S2—N2—Cd1ii | −116.32 (18) | C6A—C1A—C2A—C3A | 4 (2) |
C7—N5—S1—O4 | 172.4 (3) | S1A—C1A—C2A—C3A | 179.8 (7) |
S1A—N5—S1—O4 | 146.5 (8) | C1A—C2A—C3A—C4A | −2.1 (12) |
Cd1—N5—S1—O4 | −42.6 (3) | C2A—C3A—C4A—N6A | −180.0 (8) |
C7—N5—S1—O5 | 43.2 (4) | C2A—C3A—C4A—C5A | 2.1 (14) |
S1A—N5—S1—O5 | 17.3 (6) | N6A—C4A—C5A—C6A | 178 (2) |
Cd1—N5—S1—O5 | −171.8 (2) | C3A—C4A—C5A—C6A | −4 (3) |
C7—N5—S1—C1 | −71.1 (6) | C4A—C5A—C6A—C1A | 6 (5) |
S1A—N5—S1—C1 | −97.0 (8) | C2A—C1A—C6A—C5A | −6 (4) |
Cd1—N5—S1—C1 | 73.9 (5) | S1A—C1A—C6A—C5A | 178 (2) |
O4—S1—C1—C6 | −162 (2) | | |
Symmetry codes: (i) x−1/2, −y+1/2, z+1/2; (ii) x+1/2, −y+1/2, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2···O4 | 0.95 | 2.53 | 2.918 (7) | 104 |
C8—H8···O5 | 0.95 | 2.56 | 3.159 (6) | 121 |
C17—H17···O3 | 0.95 | 2.59 | 2.944 (3) | 103 |
O1—H2W···O4iii | 0.85 (4) | 2.57 (4) | 3.296 (5) | 145 (4) |
O1—H2W···O5iii | 0.85 (4) | 2.06 (4) | 2.822 (5) | 149 (4) |
O1—H1W···O2iii | 0.86 (4) | 1.93 (4) | 2.769 (2) | 164 (3) |
N1—H3N···O3iii | 0.89 (3) | 2.24 (3) | 3.123 (3) | 168 (3) |
N6—H2N···N3iv | 0.88 (8) | 2.59 (8) | 3.280 (9) | 136 (6) |
N6—H1N···N8v | 0.86 (5) | 2.20 (5) | 3.039 (6) | 164 (5) |
C19—H19···O4vi | 0.95 | 2.60 | 3.202 (4) | 122 |
N1—H4N···O2i | 0.87 (3) | 2.24 (3) | 3.061 (3) | 158 (3) |
Symmetry codes: (i) x−1/2, −y+1/2, z+1/2; (iii) x−1, y, z; (iv) −x+5/2, y−1/2, −z+1/2; (v) −x+2, −y, −z; (vi) x−1/2, −y+1/2, z−1/2. |