Cadmium(II) thio- and seleno­cyanate complexes of 3,3′-bis­(1,2,4-triazol-4-yl)-1,1′-biadamantane, a ligand designed with an `extended nano­diamond' aliphatic platform

In the structures of the Cd^II pseudohalide coordination poly­mer poly[[diaqua­bis­[μ₂-3,3′-bis­(1,2,4-triazol-4-yl)-1,1′-biadamantane-κ²N¹:N^1′]cadmium(II)] dithio­cyanate dihydrate], {[Cd(C₂₄H₃₂N₆)₂(H₂O)₂](NCS)₂·2H₂O}_n, (I), and the isomorphous seleno­cyanate analogue, {[Cd(C₂₄H₃₂N₆)₂(H₂O)₂](NCSe)₂·2H₂O}_n, (II), the Cd^II cations occupy inversion centres and have octa­hedral CdN₄O₂ environments, completed by four N atoms of the organic ligands [Cd—N = 2.316 (2) and 2.361 (2) Å for (I), and 2.313 (3) and 2.372 (3) Å for (II)] and two trans-coordinated aqua ligands [Cd—O = 2.3189 (15) Å for (I) and 2.323 (2) Å for (II)]. In each compound, the ligand displays a bidentate N¹:N^1′-bridging mode, connecting the metal centres at a distance of 14.66 Å into two-dimensional nets of (4,4)-topology, while the uncoordinated thio­(seleno)­cyanate anions reside inside the net cavities. Hydrogen bonding between the water mol­ecules, anions and 1,2,4-triazole N atoms supports the tight packing, with an inter­layer distance of 6.09 Å.

Computing details

For both compounds, data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-NT (Bruker, 1999); data reduction: SAINT-NT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Version 1.70.01; Farrugia, 1999).

(I) poly[[diaquabis[µ₂-3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane- κ²N¹:N¹']cadmium(II)] dithiocyanate dihydrate],

Crystal data

[Cd(C24H32N6)2(H2O)2](NCS)2·2H2O	F(000) = 1164
Mr = 1109.74	Dx = 1.454 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.8689 (4) Å	Cell parameters from 13522 reflections
b = 20.3896 (12) Å	θ = 2.0–27.1°
c = 18.3330 (11) Å	µ = 0.57 mm^−1
β = 99.242 (2)°	T = 213 K
V = 2534.3 (3) Å^3	Plate, colourless
Z = 2	0.22 × 0.20 × 0.04 mm

Data collection

Bruker APEXII area-detector diffractometer	5535 independent reflections
Radiation source: fine-focus sealed tube	4109 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
ω scans	θmax = 27.1°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 2003)	h = −8→7
Tmin = 0.884, Tmax = 0.977	k = −26→25
13522 measured reflections	l = −23→20

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.098	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0415P)^2] where P = (Fo^2 + 2Fc^2)/3
5535 reflections	(Δ/σ)max < 0.001
322 parameters	Δρmax = 0.59 e Å^−3
4 restraints	Δρmin = −0.51 e Å^−3

Special details

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.5000	0.0000	0.02593 (10)
S1	0.68529 (19)	0.28388 (6)	0.25383 (7)	0.0891 (4)
O1	−0.18791 (9)	0.460010 (18)	0.08457 (9)	0.0438 (5)
H1W	−0.1309	0.4252	0.1024	0.066*
H2W	−0.3055	0.4504	0.0655	0.066*
O2	−0.06224 (6)	0.34054 (15)	0.13331 (6)	0.1004 (11)
H3W	−0.1127	0.3258	0.1694	0.151*
H4W	0.0616	0.3438	0.1470	0.151*
N1	0.2226 (3)	0.41096 (11)	0.01136 (13)	0.0352 (6)
N2	0.4243 (4)	0.41353 (11)	0.02615 (15)	0.0425 (6)
N3	0.3364 (3)	0.31191 (10)	0.00065 (11)	0.0269 (5)
N4	0.7781 (4)	0.11910 (11)	0.39708 (13)	0.0381 (6)
N5	0.7919 (3)	0.05173 (11)	0.40544 (12)	0.0325 (5)
N6	0.5522 (3)	0.07241 (10)	0.31510 (11)	0.0267 (5)
N7	0.3437 (6)	0.3465 (2)	0.1897 (2)	0.0959 (13)
C1	0.1740 (4)	0.35045 (13)	−0.00343 (17)	0.0377 (7)
H1	0.0436	0.3353	−0.0154	0.045*
C2	0.4856 (4)	0.35382 (15)	0.01942 (18)	0.0411 (8)
H2	0.6192	0.3416	0.0269	0.049*
C3	0.6343 (4)	0.12912 (14)	0.34300 (15)	0.0348 (7)
H3	0.5923	0.1709	0.3253	0.042*
C4	0.6568 (4)	0.02526 (14)	0.35631 (15)	0.0322 (6)
H4	0.6350	−0.0201	0.3503	0.039*
C5	0.3414 (4)	0.23987 (12)	−0.01068 (14)	0.0252 (6)
C6	0.5453 (4)	0.21938 (13)	−0.02605 (15)	0.0317 (6)
H6A	0.6465	0.2315	0.0157	0.038*
H6B	0.5747	0.2417	−0.0703	0.038*
C7	0.5452 (4)	0.14468 (13)	−0.03756 (15)	0.0345 (7)
H7	0.6768	0.1309	−0.0474	0.041*
C8	0.5035 (4)	0.11108 (13)	0.03278 (15)	0.0287 (6)
H8A	0.6047	0.1238	0.0743	0.034*
H8B	0.5103	0.0634	0.0268	0.034*
C9	0.2977 (3)	0.12994 (12)	0.05023 (13)	0.0223 (5)
C10	0.2967 (4)	0.20543 (12)	0.05869 (13)	0.0238 (6)
H10A	0.1671	0.2196	0.0686	0.029*
H10B	0.3954	0.2182	0.1010	0.029*
C11	0.1855 (4)	0.22183 (14)	−0.07698 (15)	0.0366 (7)
H11A	0.2136	0.2443	−0.1214	0.044*
H11B	0.0546	0.2355	−0.0680	0.044*
C12	0.1902 (4)	0.14749 (14)	−0.08790 (15)	0.0384 (7)
H12	0.0891	0.1352	−0.1304	0.046*
C13	0.3911 (5)	0.12645 (15)	−0.10324 (16)	0.0470 (8)
H13A	0.4203	0.1484	−0.1478	0.056*
H13B	0.3926	0.0790	−0.1114	0.056*
C14	0.1452 (4)	0.11267 (13)	−0.01841 (15)	0.0335 (7)
H14A	0.1454	0.0651	−0.0263	0.040*
H14B	0.0134	0.1253	−0.0096	0.040*
C15	0.3795 (4)	0.06503 (13)	0.25504 (14)	0.0263 (6)
C16	0.3434 (4)	−0.00767 (13)	0.23839 (16)	0.0337 (7)
H16A	0.3158	−0.0305	0.2827	0.040*
H16B	0.4608	−0.0275	0.2234	0.040*
C17	0.1673 (5)	−0.01418 (14)	0.17610 (17)	0.0407 (8)
H17	0.1428	−0.0612	0.1648	0.049*
C18	−0.0148 (5)	0.01558 (17)	0.20049 (19)	0.0518 (9)
H18A	−0.0436	−0.0071	0.2447	0.062*
H18B	−0.1288	0.0105	0.1612	0.062*
C19	0.0225 (4)	0.08832 (16)	0.21733 (16)	0.0402 (8)
H19	−0.0962	0.1080	0.2328	0.048*
C20	0.1982 (4)	0.09555 (15)	0.28000 (15)	0.0363 (7)
H20A	0.2224	0.1420	0.2917	0.044*
H20B	0.1699	0.0733	0.3245	0.044*
C21	0.4257 (3)	0.09982 (12)	0.18581 (13)	0.0224 (5)
H21A	0.5433	0.0801	0.1708	0.027*
H21B	0.4541	0.1461	0.1971	0.027*
C22	0.2509 (4)	0.09455 (12)	0.12144 (14)	0.0238 (6)
C23	0.2095 (4)	0.02081 (13)	0.10693 (15)	0.0338 (7)
H23A	0.0960	0.0158	0.0675	0.041*
H23B	0.3239	0.0005	0.0903	0.041*
C24	0.0692 (4)	0.12420 (14)	0.14924 (15)	0.0336 (7)
H24A	0.0943	0.1706	0.1613	0.040*
H24B	−0.0451	0.1217	0.1098	0.040*
C25	0.4835 (7)	0.3201 (2)	0.2158 (2)	0.0625 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02848 (16)	0.02144 (15)	0.02618 (16)	0.00002 (13)	−0.00077 (10)	−0.00286 (12)
S1	0.0970 (9)	0.0751 (8)	0.1019 (10)	0.0054 (7)	0.0363 (8)	0.0356 (7)
O1	0.0402 (12)	0.0502 (13)	0.0419 (13)	−0.0120 (10)	0.0092 (10)	0.0000 (11)
O2	0.074 (2)	0.121 (3)	0.110 (3)	0.0163 (19)	0.0265 (18)	0.063 (2)
N1	0.0347 (14)	0.0241 (12)	0.0461 (15)	0.0023 (11)	0.0040 (11)	−0.0022 (11)
N2	0.0359 (14)	0.0265 (13)	0.0670 (18)	−0.0042 (11)	0.0143 (13)	−0.0091 (13)
N3	0.0253 (12)	0.0230 (11)	0.0308 (13)	0.0001 (10)	−0.0004 (9)	0.0019 (10)
N4	0.0428 (15)	0.0306 (13)	0.0368 (14)	−0.0005 (12)	−0.0056 (11)	0.0006 (11)
N5	0.0338 (14)	0.0306 (13)	0.0307 (13)	0.0034 (11)	−0.0017 (10)	0.0053 (11)
N6	0.0304 (13)	0.0245 (12)	0.0234 (12)	0.0017 (10)	−0.0010 (9)	0.0022 (10)
N7	0.090 (3)	0.136 (4)	0.060 (3)	0.003 (3)	0.005 (2)	−0.012 (2)
C1	0.0293 (16)	0.0282 (16)	0.053 (2)	0.0036 (13)	−0.0003 (13)	0.0015 (14)
C2	0.0270 (16)	0.0342 (17)	0.062 (2)	−0.0002 (14)	0.0059 (15)	−0.0106 (15)
C3	0.0416 (17)	0.0267 (15)	0.0326 (16)	0.0020 (13)	−0.0043 (13)	−0.0009 (13)
C4	0.0373 (17)	0.0277 (14)	0.0303 (16)	0.0040 (13)	0.0014 (12)	0.0061 (13)
C5	0.0262 (14)	0.0204 (13)	0.0269 (14)	0.0010 (11)	−0.0016 (11)	0.0003 (11)
C6	0.0331 (15)	0.0299 (15)	0.0330 (15)	0.0046 (13)	0.0084 (12)	0.0042 (13)
C7	0.0407 (17)	0.0295 (16)	0.0355 (17)	0.0092 (13)	0.0129 (13)	−0.0011 (13)
C8	0.0295 (15)	0.0244 (14)	0.0326 (15)	0.0050 (12)	0.0062 (11)	0.0008 (13)
C9	0.0225 (13)	0.0195 (13)	0.0230 (13)	0.0010 (11)	−0.0023 (10)	0.0003 (11)
C10	0.0187 (13)	0.0247 (14)	0.0267 (14)	0.0027 (11)	0.0000 (10)	−0.0016 (11)
C11	0.0395 (17)	0.0346 (16)	0.0315 (16)	0.0005 (14)	−0.0067 (12)	0.0035 (13)
C12	0.0528 (19)	0.0311 (16)	0.0256 (16)	−0.0076 (15)	−0.0109 (13)	−0.0022 (13)
C13	0.077 (2)	0.0357 (18)	0.0300 (17)	0.0039 (17)	0.0125 (16)	−0.0040 (14)
C14	0.0350 (16)	0.0270 (15)	0.0343 (16)	−0.0034 (13)	−0.0078 (12)	−0.0028 (13)
C15	0.0247 (14)	0.0291 (14)	0.0240 (14)	−0.0009 (12)	0.0005 (10)	0.0011 (12)
C16	0.0396 (16)	0.0281 (16)	0.0319 (15)	−0.0063 (13)	0.0010 (12)	0.0068 (12)
C17	0.0439 (18)	0.0297 (17)	0.0455 (19)	−0.0182 (13)	−0.0021 (14)	0.0016 (13)
C18	0.0366 (18)	0.069 (2)	0.049 (2)	−0.0233 (17)	0.0035 (15)	0.0116 (17)
C19	0.0214 (15)	0.058 (2)	0.0418 (18)	−0.0006 (14)	0.0086 (13)	0.0046 (16)
C20	0.0364 (17)	0.0434 (18)	0.0307 (16)	0.0012 (14)	0.0101 (13)	0.0025 (14)
C21	0.0225 (13)	0.0202 (13)	0.0236 (14)	0.0007 (10)	0.0011 (10)	−0.0007 (11)
C22	0.0204 (13)	0.0222 (13)	0.0276 (14)	−0.0020 (11)	0.0005 (10)	0.0001 (11)
C23	0.0369 (17)	0.0284 (14)	0.0328 (16)	−0.0080 (13)	−0.0040 (12)	0.0004 (13)
C24	0.0219 (14)	0.0452 (18)	0.0328 (16)	0.0065 (13)	0.0017 (11)	0.0049 (13)
C25	0.080 (3)	0.068 (3)	0.041 (2)	−0.014 (2)	0.016 (2)	−0.0155 (19)

Geometric parameters (Å, º)

Cd1—N5^i	2.316 (2)	C9—C10	1.547 (3)
Cd1—N5^ii	2.316 (2)	C9—C22	1.569 (3)
Cd1—O1^iii	2.3189 (15)	C10—H10A	0.9800
Cd1—O1	2.3189 (15)	C10—H10B	0.9800
Cd1—N1^iii	2.361 (2)	C11—C12	1.530 (4)
Cd1—N1	2.361 (2)	C11—H11A	0.9800
S1—C25	1.626 (5)	C11—H11B	0.9800
O1—H1W	0.8500	C12—C13	1.514 (4)
O1—H2W	0.8500	C12—C14	1.533 (4)
O2—H3W	0.8500	C12—H12	0.9900
O2—H4W	0.8500	C13—H13A	0.9800
N1—C1	1.295 (3)	C13—H13B	0.9800
N1—N2	1.369 (3)	C14—H14A	0.9800
N2—C2	1.301 (3)	C14—H14B	0.9800
N3—C2	1.336 (3)	C15—C16	1.526 (3)
N3—C1	1.356 (3)	C15—C20	1.527 (4)
N3—C5	1.485 (3)	C15—C21	1.531 (3)
N4—C3	1.298 (3)	C16—C17	1.530 (4)
N4—N5	1.384 (3)	C16—H16A	0.9800
N5—C4	1.302 (3)	C16—H16B	0.9800
N6—C3	1.351 (3)	C17—C18	1.521 (5)
N6—C4	1.356 (3)	C17—C23	1.523 (4)
N6—C15	1.491 (3)	C17—H17	0.9900
N7—C25	1.137 (5)	C18—C19	1.528 (4)
C1—H1	0.9400	C18—H18A	0.9800
C2—H2	0.9400	C18—H18B	0.9800
C3—H3	0.9400	C19—C24	1.525 (4)
C4—H4	0.9400	C19—C20	1.534 (4)
C5—C10	1.527 (3)	C19—H19	0.9900
C5—C11	1.530 (4)	C20—H20A	0.9800
C5—C6	1.530 (4)	C20—H20B	0.9800
C6—C7	1.538 (4)	C21—C22	1.547 (3)
C6—H6A	0.9800	C21—H21A	0.9800
C6—H6B	0.9800	C21—H21B	0.9800
C7—C13	1.516 (4)	C22—C24	1.545 (3)
C7—C8	1.527 (4)	C22—C23	1.545 (3)
C7—H7	0.9900	C23—H23A	0.9800
C8—C9	1.547 (3)	C23—H23B	0.9800
C8—H8A	0.9800	C24—H24A	0.9800
C8—H8B	0.9800	C24—H24B	0.9800
C9—C14	1.543 (3)
N5^i—Cd1—N5^ii	180.0	C12—C11—H11A	110.0
N5^i—Cd1—O1^iii	89.85 (6)	C5—C11—H11B	110.0
N5^ii—Cd1—O1^iii	90.15 (6)	C12—C11—H11B	110.0
N5^i—Cd1—O1	90.15 (6)	H11A—C11—H11B	108.4
N5^ii—Cd1—O1	89.85 (6)	C13—C12—C11	110.1 (2)
O1^iii—Cd1—O1	180.0	C13—C12—C14	109.6 (2)
N5^i—Cd1—N1^iii	91.66 (8)	C11—C12—C14	109.8 (2)
N5^ii—Cd1—N1^iii	88.34 (8)	C13—C12—H12	109.1
O1^iii—Cd1—N1^iii	95.32 (6)	C11—C12—H12	109.1
O1—Cd1—N1^iii	84.68 (6)	C14—C12—H12	109.1
N5^i—Cd1—N1	88.34 (8)	C12—C13—C7	108.9 (2)
N5^ii—Cd1—N1	91.66 (8)	C12—C13—H13A	109.9
O1^iii—Cd1—N1	84.68 (6)	C7—C13—H13A	109.9
O1—Cd1—N1	95.32 (6)	C12—C13—H13B	109.9
N1^iii—Cd1—N1	180.0	C7—C13—H13B	109.9
Cd1—O1—H1W	106.2	H13A—C13—H13B	108.3
Cd1—O1—H2W	113.6	C12—C14—C9	111.8 (2)
H1W—O1—H2W	108.4	C12—C14—H14A	109.3
H3W—O2—H4W	108.2	C9—C14—H14A	109.3
C1—N1—N2	107.2 (2)	C12—C14—H14B	109.3
C1—N1—Cd1	124.9 (2)	C9—C14—H14B	109.3
N2—N1—Cd1	127.47 (17)	H14A—C14—H14B	107.9
C2—N2—N1	106.1 (2)	N6—C15—C16	109.3 (2)
C2—N3—C1	103.5 (2)	N6—C15—C20	109.1 (2)
C2—N3—C5	129.4 (2)	C16—C15—C20	110.0 (2)
C1—N3—C5	127.1 (2)	N6—C15—C21	108.6 (2)
C3—N4—N5	105.7 (2)	C16—C15—C21	109.5 (2)
C4—N5—N4	107.9 (2)	C20—C15—C21	110.3 (2)
C4—N5—Cd1^iv	127.91 (19)	C15—C16—C17	108.5 (2)
N4—N5—Cd1^iv	123.92 (17)	C15—C16—H16A	110.0
C3—N6—C4	104.1 (2)	C17—C16—H16A	110.0
C3—N6—C15	126.9 (2)	C15—C16—H16B	110.0
C4—N6—C15	128.9 (2)	C17—C16—H16B	110.0
N1—C1—N3	111.0 (3)	H16A—C16—H16B	108.4
N1—C1—H1	124.5	C18—C17—C23	109.5 (3)
N3—C1—H1	124.5	C18—C17—C16	109.6 (3)
N2—C2—N3	112.1 (3)	C23—C17—C16	110.3 (2)
N2—C2—H2	123.9	C18—C17—H17	109.1
N3—C2—H2	123.9	C23—C17—H17	109.1
N4—C3—N6	112.0 (3)	C16—C17—H17	109.1
N4—C3—H3	124.0	C17—C18—C19	109.1 (2)
N6—C3—H3	124.0	C17—C18—H18A	109.9
N5—C4—N6	110.3 (3)	C19—C18—H18A	109.9
N5—C4—H4	124.9	C17—C18—H18B	109.9
N6—C4—H4	124.9	C19—C18—H18B	109.9
N3—C5—C10	109.0 (2)	H18A—C18—H18B	108.3
N3—C5—C11	108.6 (2)	C24—C19—C18	110.5 (3)
C10—C5—C11	110.0 (2)	C24—C19—C20	108.9 (2)
N3—C5—C6	109.8 (2)	C18—C19—C20	109.3 (3)
C10—C5—C6	109.9 (2)	C24—C19—H19	109.4
C11—C5—C6	109.4 (2)	C18—C19—H19	109.4
C5—C6—C7	108.4 (2)	C20—C19—H19	109.4
C5—C6—H6A	110.0	C15—C20—C19	108.5 (2)
C7—C6—H6A	110.0	C15—C20—H20A	110.0
C5—C6—H6B	110.0	C19—C20—H20A	110.0
C7—C6—H6B	110.0	C15—C20—H20B	110.0
H6A—C6—H6B	108.4	C19—C20—H20B	110.0
C13—C7—C8	111.0 (2)	H20A—C20—H20B	108.4
C13—C7—C6	109.7 (2)	C15—C21—C22	111.2 (2)
C8—C7—C6	108.9 (2)	C15—C21—H21A	109.4
C13—C7—H7	109.1	C22—C21—H21A	109.4
C8—C7—H7	109.1	C15—C21—H21B	109.4
C6—C7—H7	109.1	C22—C21—H21B	109.4
C7—C8—C9	111.4 (2)	H21A—C21—H21B	108.0
C7—C8—H8A	109.3	C24—C22—C23	107.6 (2)
C9—C8—H8A	109.3	C24—C22—C21	106.9 (2)
C7—C8—H8B	109.3	C23—C22—C21	107.3 (2)
C9—C8—H8B	109.3	C24—C22—C9	112.3 (2)
H8A—C8—H8B	108.0	C23—C22—C9	111.2 (2)
C14—C9—C10	107.2 (2)	C21—C22—C9	111.41 (19)
C14—C9—C8	107.3 (2)	C17—C23—C22	111.5 (2)
C10—C9—C8	106.7 (2)	C17—C23—H23A	109.3
C14—C9—C22	111.7 (2)	C22—C23—H23A	109.3
C10—C9—C22	111.7 (2)	C17—C23—H23B	109.3
C8—C9—C22	112.0 (2)	C22—C23—H23B	109.3
C5—C10—C9	111.7 (2)	H23A—C23—H23B	108.0
C5—C10—H10A	109.3	C19—C24—C22	111.7 (2)
C9—C10—H10A	109.3	C19—C24—H24A	109.3
C5—C10—H10B	109.3	C22—C24—H24A	109.3
C9—C10—H10B	109.3	C19—C24—H24B	109.3
H10A—C10—H10B	107.9	C22—C24—H24B	109.3
C5—C11—C12	108.4 (2)	H24A—C24—H24B	107.9
C5—C11—H11A	110.0	N7—C25—S1	178.7 (4)
N5^i—Cd1—N1—C1	150.6 (2)	C14—C12—C13—C7	−59.9 (3)
N5^ii—Cd1—N1—C1	−29.4 (2)	C8—C7—C13—C12	59.6 (3)
O1^iii—Cd1—N1—C1	−119.4 (2)	C6—C7—C13—C12	−60.8 (3)
O1—Cd1—N1—C1	60.6 (2)	C13—C12—C14—C9	60.8 (3)
N5^i—Cd1—N1—N2	−37.3 (2)	C11—C12—C14—C9	−60.3 (3)
N5^ii—Cd1—N1—N2	142.7 (2)	C10—C9—C14—C12	57.1 (3)
O1^iii—Cd1—N1—N2	52.7 (2)	C8—C9—C14—C12	−57.2 (3)
O1—Cd1—N1—N2	−127.3 (2)	C22—C9—C14—C12	179.7 (2)
C1—N1—N2—C2	−0.1 (3)	C3—N6—C15—C16	177.1 (2)
Cd1—N1—N2—C2	−173.3 (2)	C4—N6—C15—C16	−6.1 (4)
C3—N4—N5—C4	0.0 (3)	C3—N6—C15—C20	−62.6 (3)
C3—N4—N5—Cd1^iv	−173.95 (18)	C4—N6—C15—C20	114.2 (3)
N2—N1—C1—N3	−0.2 (3)	C3—N6—C15—C21	57.8 (3)
Cd1—N1—C1—N3	173.26 (17)	C4—N6—C15—C21	−125.5 (3)
C2—N3—C1—N1	0.4 (3)	N6—C15—C16—C17	−179.4 (2)
C5—N3—C1—N1	178.4 (2)	C20—C15—C16—C17	60.8 (3)
N1—N2—C2—N3	0.3 (3)	C21—C15—C16—C17	−60.5 (3)
C1—N3—C2—N2	−0.4 (3)	C15—C16—C17—C18	−60.7 (3)
C5—N3—C2—N2	−178.3 (2)	C15—C16—C17—C23	59.9 (3)
N5—N4—C3—N6	0.0 (3)	C23—C17—C18—C19	−60.1 (3)
C4—N6—C3—N4	0.0 (3)	C16—C17—C18—C19	61.0 (3)
C15—N6—C3—N4	177.3 (2)	C17—C18—C19—C24	59.0 (3)
N4—N5—C4—N6	−0.1 (3)	C17—C18—C19—C20	−60.8 (3)
Cd1^iv—N5—C4—N6	173.61 (16)	N6—C15—C20—C19	179.3 (2)
C3—N6—C4—N5	0.1 (3)	C16—C15—C20—C19	−60.8 (3)
C15—N6—C4—N5	−177.3 (2)	C21—C15—C20—C19	60.0 (3)
C2—N3—C5—C10	99.6 (3)	C24—C19—C20—C15	−60.5 (3)
C1—N3—C5—C10	−77.9 (3)	C18—C19—C20—C15	60.3 (3)
C2—N3—C5—C11	−140.5 (3)	N6—C15—C21—C22	−179.42 (19)
C1—N3—C5—C11	42.0 (3)	C16—C15—C21—C22	61.3 (3)
C2—N3—C5—C6	−20.9 (4)	C20—C15—C21—C22	−59.8 (3)
C1—N3—C5—C6	161.6 (3)	C15—C21—C22—C24	57.2 (3)
N3—C5—C6—C7	−179.9 (2)	C15—C21—C22—C23	−57.9 (3)
C10—C5—C6—C7	60.1 (3)	C15—C21—C22—C9	−179.8 (2)
C11—C5—C6—C7	−60.8 (3)	C14—C9—C22—C24	−72.4 (3)
C5—C6—C7—C13	60.8 (3)	C10—C9—C22—C24	47.7 (3)
C5—C6—C7—C8	−60.9 (3)	C8—C9—C22—C24	167.2 (2)
C13—C7—C8—C9	−58.8 (3)	C14—C9—C22—C23	48.1 (3)
C6—C7—C8—C9	62.0 (3)	C10—C9—C22—C23	168.2 (2)
C7—C8—C9—C14	55.8 (3)	C8—C9—C22—C23	−72.3 (3)
C7—C8—C9—C10	−58.8 (3)	C14—C9—C22—C21	167.8 (2)
C7—C8—C9—C22	178.7 (2)	C10—C9—C22—C21	−72.2 (2)
N3—C5—C10—C9	179.46 (19)	C8—C9—C22—C21	47.4 (3)
C11—C5—C10—C9	60.4 (3)	C18—C17—C23—C22	61.1 (3)
C6—C5—C10—C9	−60.1 (3)	C16—C17—C23—C22	−59.6 (3)
C14—C9—C10—C5	−57.1 (3)	C24—C22—C23—C17	−57.7 (3)
C8—C9—C10—C5	57.6 (3)	C21—C22—C23—C17	57.0 (3)
C22—C9—C10—C5	−179.8 (2)	C9—C22—C23—C17	179.0 (2)
N3—C5—C11—C12	−179.5 (2)	C18—C19—C24—C22	−58.2 (3)
C10—C5—C11—C12	−60.2 (3)	C20—C19—C24—C22	61.9 (3)
C6—C5—C11—C12	60.6 (3)	C23—C22—C24—C19	56.1 (3)
C5—C11—C12—C13	−60.8 (3)	C21—C22—C24—C19	−58.9 (3)
C5—C11—C12—C14	60.0 (3)	C9—C22—C24—C19	178.6 (2)
C11—C12—C13—C7	60.9 (3)

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) x−1, −y+1/2, z−1/2; (iii) −x, −y+1, −z; (iv) −x+1, y−1/2, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O2	0.85	1.85	2.689 (2)	167
O1—H2W···N2^v	0.85	2.02	2.868 (2)	171
O2—H3W···S1^v	0.85	2.40	3.2334 (11)	169
O2—H4W···N7	0.85	1.97	2.817 (4)	173
C1—H1···N4^ii	0.94	2.41	3.085 (4)	128
C2—H2···O2^vi	0.94	2.69	3.464 (3)	140
C3—H3···S1	0.94	2.78	3.597 (3)	146

Symmetry codes: (ii) x−1, −y+1/2, z−1/2; (v) x−1, y, z; (vi) x+1, y, z.

(II) poly[[diaquabis[µ₂-3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane- κ²N¹:N¹']cadmium(II)] diselenocyanate dihydrate],

Crystal data

[Cd(C24H32N6)2(H2O)2](NCSe)2·2H2O	F(000) = 1236
Mr = 1203.54	Dx = 1.558 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.9147 (5) Å	Cell parameters from 13671 reflections
b = 20.4704 (14) Å	θ = 1.5–26.5°
c = 18.4190 (15) Å	µ = 1.90 mm^−1
β = 100.168 (2)°	T = 213 K
V = 2566.2 (3) Å^3	Plate, colourless
Z = 2	0.21 × 0.12 × 0.09 mm

Data collection

Bruker APEXII area-detector diffractometer	5235 independent reflections
Radiation source: fine-focus sealed tube	3469 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.050
ω scans	θmax = 26.5°, θmin = 1.5°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 2003)	h = −7→8
Tmin = 0.012, Tmax = 0.847	k = −24→17
13671 measured reflections	l = −23→21

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.128	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0553P)^2] where P = (Fo^2 + 2Fc^2)/3
5235 reflections	(Δ/σ)max < 0.001
322 parameters	Δρmax = 0.89 e Å^−3
4 restraints	Δρmin = −0.97 e Å^−3

Special details

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.5000	0.0000	0.02848 (15)
Se1	0.70827 (11)	0.28331 (4)	0.25839 (4)	0.0873 (3)
O1	−0.18602 (11)	0.46130 (4)	0.08426 (15)	0.0504 (9)
H1W	−0.1384	0.4254	0.1026	0.076*
H2W	−0.3071	0.4556	0.0669	0.076*
O2	−0.05887 (19)	0.3405 (2)	0.12867 (6)	0.1057 (17)
H3W	−0.1108	0.3239	0.1629	0.159*
H4W	0.0599	0.3500	0.1461	0.159*
N1	0.2212 (5)	0.41051 (17)	0.0109 (2)	0.0365 (9)
N2	0.4212 (5)	0.41342 (17)	0.0257 (2)	0.0430 (10)
N3	0.3354 (5)	0.31207 (16)	0.00089 (19)	0.0295 (8)
N4	0.7727 (5)	0.11757 (17)	0.3983 (2)	0.0403 (10)
N5	0.7880 (5)	0.05069 (17)	0.4056 (2)	0.0358 (9)
N6	0.5454 (5)	0.07149 (15)	0.31581 (18)	0.0282 (8)
N7	0.3447 (9)	0.3492 (3)	0.1888 (3)	0.0944 (19)
C1	0.1752 (7)	0.3497 (2)	−0.0039 (3)	0.0404 (12)
H1	0.0457	0.3342	−0.0165	0.048*
C2	0.4847 (6)	0.3543 (2)	0.0200 (3)	0.0449 (13)
H2	0.6182	0.3426	0.0281	0.054*
C3	0.6276 (6)	0.1277 (2)	0.3447 (2)	0.0363 (11)
H3	0.5844	0.1695	0.3278	0.044*
C4	0.6508 (6)	0.0248 (2)	0.3557 (2)	0.0326 (10)
H4	0.6293	−0.0203	0.3489	0.039*
C5	0.3420 (6)	0.24047 (19)	−0.0102 (2)	0.0278 (10)
C6	0.5460 (6)	0.2198 (2)	−0.0222 (3)	0.0369 (11)
H6A	0.6442	0.2319	0.0208	0.044*
H6B	0.5786	0.2422	−0.0655	0.044*
C7	0.5487 (6)	0.1460 (2)	−0.0337 (2)	0.0356 (11)
H7	0.6809	0.1326	−0.0417	0.043*
C8	0.5027 (6)	0.1118 (2)	0.0359 (3)	0.0331 (10)
H8A	0.6019	0.1240	0.0785	0.040*
H8B	0.5090	0.0643	0.0296	0.040*
C9	0.2967 (5)	0.13085 (18)	0.0503 (2)	0.0223 (9)
C10	0.2941 (5)	0.20540 (18)	0.0588 (2)	0.0253 (9)
H10A	0.3906	0.2182	0.1020	0.030*
H10B	0.1641	0.2192	0.0671	0.030*
C11	0.1903 (7)	0.22182 (19)	−0.0773 (2)	0.0366 (11)
H11A	0.2199	0.2440	−0.1213	0.044*
H11B	0.0591	0.2354	−0.0701	0.044*
C12	0.1954 (7)	0.1478 (2)	−0.0878 (2)	0.0423 (12)
H12	0.0958	0.1355	−0.1311	0.051*
C13	0.3965 (7)	0.1270 (2)	−0.1012 (2)	0.0450 (12)
H13A	0.4265	0.1487	−0.1453	0.054*
H13B	0.3990	0.0797	−0.1090	0.054*
C14	0.1479 (6)	0.1132 (2)	−0.0195 (2)	0.0336 (11)
H14A	0.1491	0.0659	−0.0272	0.040*
H14B	0.0156	0.1257	−0.0124	0.040*
C15	0.3729 (6)	0.06486 (19)	0.2546 (2)	0.0293 (10)
C16	0.3345 (7)	−0.0073 (2)	0.2376 (2)	0.0362 (11)
H16A	0.3059	−0.0299	0.2814	0.043*
H16B	0.4505	−0.0275	0.2233	0.043*
C17	0.1592 (7)	−0.0124 (2)	0.1747 (3)	0.0419 (12)
H17	0.1323	−0.0591	0.1630	0.050*
C18	−0.0212 (7)	0.0181 (3)	0.1972 (3)	0.0544 (15)
H18A	−0.1342	0.0136	0.1571	0.065*
H18B	−0.0518	−0.0042	0.2409	0.065*
C19	0.0185 (6)	0.0896 (2)	0.2141 (3)	0.0425 (12)
H19	−0.0994	0.1096	0.2286	0.051*
C20	0.1923 (6)	0.0958 (2)	0.2784 (2)	0.0355 (11)
H20A	0.2178	0.1420	0.2907	0.043*
H20B	0.1622	0.0734	0.3220	0.043*
C21	0.4200 (5)	0.09979 (18)	0.1865 (2)	0.0235 (9)
H21A	0.5371	0.0801	0.1724	0.028*
H21B	0.4489	0.1458	0.1983	0.028*
C22	0.2473 (5)	0.09532 (18)	0.1211 (2)	0.0239 (9)
C23	0.2025 (6)	0.0226 (2)	0.1052 (2)	0.0356 (11)
H23A	0.3152	0.0018	0.0889	0.043*
H23B	0.0887	0.0185	0.0654	0.043*
C24	0.0662 (6)	0.1255 (2)	0.1469 (2)	0.0340 (11)
H24A	0.0919	0.1716	0.1592	0.041*
H24B	−0.0471	0.1232	0.1066	0.041*
C25	0.4906 (10)	0.3220 (3)	0.2162 (3)	0.0659 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0304 (2)	0.0247 (2)	0.0277 (2)	−0.0010 (2)	−0.00212 (17)	−0.0035 (2)
Se1	0.0882 (5)	0.0802 (5)	0.0974 (6)	0.0005 (4)	0.0271 (4)	0.0294 (4)
O1	0.044 (2)	0.063 (2)	0.045 (2)	−0.0154 (17)	0.0078 (16)	−0.0020 (17)
O2	0.071 (3)	0.135 (4)	0.116 (4)	0.022 (3)	0.030 (3)	0.061 (3)
N1	0.033 (2)	0.030 (2)	0.045 (2)	0.0040 (17)	0.0011 (18)	−0.0012 (17)
N2	0.038 (2)	0.028 (2)	0.063 (3)	−0.0056 (18)	0.010 (2)	−0.0077 (19)
N3	0.0263 (19)	0.0259 (19)	0.034 (2)	0.0007 (16)	−0.0004 (16)	0.0040 (16)
N4	0.046 (2)	0.035 (2)	0.034 (2)	−0.0011 (18)	−0.0087 (19)	0.0007 (17)
N5	0.042 (2)	0.032 (2)	0.032 (2)	0.0034 (17)	−0.0002 (18)	0.0030 (17)
N6	0.0326 (19)	0.0255 (19)	0.0237 (19)	−0.0004 (15)	−0.0030 (16)	0.0024 (15)
N7	0.092 (4)	0.126 (5)	0.060 (4)	−0.005 (4)	−0.001 (3)	−0.009 (3)
C1	0.034 (3)	0.031 (3)	0.052 (3)	0.002 (2)	−0.003 (2)	0.006 (2)
C2	0.028 (2)	0.039 (3)	0.070 (4)	−0.005 (2)	0.014 (3)	−0.012 (2)
C3	0.046 (3)	0.025 (2)	0.033 (3)	0.002 (2)	−0.005 (2)	−0.002 (2)
C4	0.041 (3)	0.024 (2)	0.030 (3)	0.003 (2)	0.001 (2)	0.0010 (19)
C5	0.030 (2)	0.023 (2)	0.029 (2)	0.0031 (18)	0.0006 (19)	0.0015 (18)
C6	0.037 (3)	0.035 (3)	0.040 (3)	0.002 (2)	0.012 (2)	0.007 (2)
C7	0.037 (3)	0.035 (3)	0.038 (3)	0.007 (2)	0.014 (2)	0.001 (2)
C8	0.031 (2)	0.027 (2)	0.041 (3)	0.0058 (18)	0.004 (2)	0.002 (2)
C9	0.0171 (19)	0.022 (2)	0.026 (2)	0.0028 (16)	−0.0007 (17)	−0.0002 (17)
C10	0.020 (2)	0.024 (2)	0.030 (2)	0.0002 (17)	−0.0018 (18)	0.0006 (18)
C11	0.044 (3)	0.034 (3)	0.029 (3)	0.002 (2)	−0.004 (2)	0.009 (2)
C12	0.056 (3)	0.033 (3)	0.030 (3)	−0.007 (2)	−0.014 (2)	−0.001 (2)
C13	0.073 (4)	0.035 (3)	0.029 (3)	−0.004 (2)	0.015 (3)	−0.005 (2)
C14	0.033 (2)	0.031 (2)	0.032 (3)	−0.0019 (19)	−0.007 (2)	−0.0015 (19)
C15	0.030 (2)	0.029 (2)	0.026 (2)	−0.0020 (18)	−0.0053 (19)	0.0024 (18)
C16	0.044 (3)	0.032 (3)	0.030 (2)	−0.007 (2)	−0.002 (2)	0.004 (2)
C17	0.049 (3)	0.031 (3)	0.041 (3)	−0.017 (2)	−0.003 (2)	0.003 (2)
C18	0.038 (3)	0.077 (4)	0.046 (3)	−0.026 (3)	0.001 (2)	0.013 (3)
C19	0.023 (2)	0.061 (3)	0.046 (3)	−0.001 (2)	0.011 (2)	0.002 (2)
C20	0.032 (2)	0.044 (3)	0.032 (3)	0.000 (2)	0.010 (2)	0.003 (2)
C21	0.022 (2)	0.021 (2)	0.027 (2)	0.0008 (16)	0.0002 (18)	0.0013 (17)
C22	0.023 (2)	0.023 (2)	0.024 (2)	0.0001 (17)	−0.0013 (18)	0.0015 (17)
C23	0.036 (2)	0.032 (2)	0.036 (3)	−0.009 (2)	−0.003 (2)	0.0000 (19)
C24	0.020 (2)	0.047 (3)	0.034 (3)	0.0033 (19)	0.0015 (19)	0.004 (2)
C25	0.078 (4)	0.081 (5)	0.039 (3)	−0.014 (3)	0.010 (3)	−0.023 (3)

Geometric parameters (Å, º)

Cd1—N5^i	2.313 (3)	C9—C14	1.541 (5)
Cd1—N5^ii	2.313 (3)	C9—C22	1.582 (5)
Cd1—O1	2.323 (2)	C10—H10A	0.9800
Cd1—O1^iii	2.323 (2)	C10—H10B	0.9800
Cd1—N1^iii	2.372 (3)	C11—C12	1.528 (6)
Cd1—N1	2.372 (3)	C11—H11A	0.9800
Se1—C25	1.756 (7)	C11—H11B	0.9800
O1—H1W	0.8500	C12—C13	1.515 (6)
O1—H2W	0.8500	C12—C14	1.530 (6)
O2—H3W	0.8500	C12—H12	0.9900
O2—H4W	0.8500	C13—H13A	0.9800
N1—C1	1.301 (5)	C13—H13B	0.9800
N1—N2	1.363 (5)	C14—H14A	0.9800
N2—C2	1.297 (6)	C14—H14B	0.9800
N3—C1	1.340 (5)	C15—C16	1.523 (5)
N3—C2	1.345 (5)	C15—C21	1.529 (5)
N3—C5	1.482 (5)	C15—C20	1.531 (6)
N4—C3	1.295 (5)	C16—C17	1.526 (6)
N4—N5	1.378 (5)	C16—H16A	0.9800
N5—C4	1.310 (5)	C16—H16B	0.9800
N6—C4	1.341 (5)	C17—C18	1.517 (7)
N6—C3	1.351 (5)	C17—C23	1.541 (6)
N6—C15	1.496 (5)	C17—H17	0.9900
N7—C25	1.185 (7)	C18—C19	1.510 (7)
C1—H1	0.9400	C18—H18A	0.9800
C2—H2	0.9400	C18—H18B	0.9800
C3—H3	0.9400	C19—C24	1.525 (6)
C4—H4	0.9400	C19—C20	1.536 (6)
C5—C11	1.522 (5)	C19—H19	0.9900
C5—C6	1.526 (6)	C20—H20A	0.9800
C5—C10	1.545 (5)	C20—H20B	0.9800
C6—C7	1.527 (6)	C21—C22	1.541 (5)
C6—H6A	0.9800	C21—H21A	0.9800
C6—H6B	0.9800	C21—H21B	0.9800
C7—C13	1.531 (6)	C22—C23	1.538 (5)
C7—C8	1.542 (6)	C22—C24	1.544 (5)
C7—H7	0.9900	C23—H23A	0.9800
C8—C9	1.545 (5)	C23—H23B	0.9800
C8—H8A	0.9800	C24—H24A	0.9800
C8—H8B	0.9800	C24—H24B	0.9800
C9—C10	1.534 (5)
N5^i—Cd1—N5^ii	180.0	C12—C11—H11A	109.9
N5^i—Cd1—O1	90.16 (10)	C5—C11—H11B	109.9
N5^ii—Cd1—O1	89.84 (10)	C12—C11—H11B	109.9
N5^i—Cd1—O1^iii	89.84 (10)	H11A—C11—H11B	108.3
N5^ii—Cd1—O1^iii	90.16 (10)	C13—C12—C11	110.0 (4)
O1—Cd1—O1^iii	180.00 (4)	C13—C12—C14	109.9 (4)
N5^i—Cd1—N1^iii	91.75 (12)	C11—C12—C14	109.9 (4)
N5^ii—Cd1—N1^iii	88.25 (12)	C13—C12—H12	109.0
O1—Cd1—N1^iii	83.96 (9)	C11—C12—H12	109.0
O1^iii—Cd1—N1^iii	96.04 (9)	C14—C12—H12	109.0
N5^i—Cd1—N1	88.25 (12)	C12—C13—C7	108.4 (4)
N5^ii—Cd1—N1	91.75 (12)	C12—C13—H13A	110.0
O1—Cd1—N1	96.04 (9)	C7—C13—H13A	110.0
O1^iii—Cd1—N1	83.96 (9)	C12—C13—H13B	110.0
N1^iii—Cd1—N1	180.0	C7—C13—H13B	110.0
Cd1—O1—H1W	109.8	H13A—C13—H13B	108.4
Cd1—O1—H2W	114.9	C12—C14—C9	111.7 (3)
H1W—O1—H2W	108.5	C12—C14—H14A	109.3
H3W—O2—H4W	108.5	C9—C14—H14A	109.3
C1—N1—N2	106.6 (3)	C12—C14—H14B	109.3
C1—N1—Cd1	126.2 (3)	C9—C14—H14B	109.3
N2—N1—Cd1	126.8 (3)	H14A—C14—H14B	107.9
C2—N2—N1	106.8 (3)	N6—C15—C16	109.2 (3)
C1—N3—C2	103.6 (3)	N6—C15—C21	108.6 (3)
C1—N3—C5	127.2 (3)	C16—C15—C21	109.9 (3)
C2—N3—C5	129.2 (3)	N6—C15—C20	109.2 (3)
C3—N4—N5	105.6 (3)	C16—C15—C20	109.8 (3)
C4—N5—N4	107.5 (3)	C21—C15—C20	110.1 (3)
C4—N5—Cd1^iv	129.0 (3)	C15—C16—C17	108.0 (3)
N4—N5—Cd1^iv	123.1 (3)	C15—C16—H16A	110.1
C4—N6—C3	104.0 (3)	C17—C16—H16A	110.1
C4—N6—C15	129.3 (3)	C15—C16—H16B	110.1
C3—N6—C15	126.7 (3)	C17—C16—H16B	110.1
N1—C1—N3	111.6 (4)	H16A—C16—H16B	108.4
N1—C1—H1	124.2	C18—C17—C16	110.2 (4)
N3—C1—H1	124.2	C18—C17—C23	108.9 (4)
N2—C2—N3	111.5 (4)	C16—C17—C23	110.8 (4)
N2—C2—H2	124.3	C18—C17—H17	109.0
N3—C2—H2	124.3	C16—C17—H17	109.0
N4—C3—N6	112.3 (4)	C23—C17—H17	109.0
N4—C3—H3	123.9	C19—C18—C17	109.1 (4)
N6—C3—H3	123.9	C19—C18—H18A	109.9
N5—C4—N6	110.6 (4)	C17—C18—H18A	109.9
N5—C4—H4	124.7	C19—C18—H18B	109.9
N6—C4—H4	124.7	C17—C18—H18B	109.9
N3—C5—C11	109.1 (3)	H18A—C18—H18B	108.3
N3—C5—C6	110.2 (3)	C18—C19—C24	110.9 (4)
C11—C5—C6	109.6 (4)	C18—C19—C20	109.2 (4)
N3—C5—C10	109.3 (3)	C24—C19—C20	109.5 (3)
C11—C5—C10	109.5 (3)	C18—C19—H19	109.1
C6—C5—C10	109.1 (3)	C24—C19—H19	109.1
C5—C6—C7	109.2 (3)	C20—C19—H19	109.1
C5—C6—H6A	109.8	C15—C20—C19	108.2 (3)
C7—C6—H6A	109.8	C15—C20—H20A	110.1
C5—C6—H6B	109.8	C19—C20—H20A	110.1
C7—C6—H6B	109.8	C15—C20—H20B	110.1
H6A—C6—H6B	108.3	C19—C20—H20B	110.1
C6—C7—C13	109.9 (4)	H20A—C20—H20B	108.4
C6—C7—C8	109.0 (4)	C15—C21—C22	111.4 (3)
C13—C7—C8	110.3 (4)	C15—C21—H21A	109.3
C6—C7—H7	109.2	C22—C21—H21A	109.3
C13—C7—H7	109.2	C15—C21—H21B	109.3
C8—C7—H7	109.2	C22—C21—H21B	109.3
C7—C8—C9	111.1 (3)	H21A—C21—H21B	108.0
C7—C8—H8A	109.4	C23—C22—C21	108.0 (3)
C9—C8—H8A	109.4	C23—C22—C24	107.3 (3)
C7—C8—H8B	109.4	C21—C22—C24	107.2 (3)
C9—C8—H8B	109.4	C23—C22—C9	110.7 (3)
H8A—C8—H8B	108.0	C21—C22—C9	111.5 (3)
C10—C9—C14	107.4 (3)	C24—C22—C9	112.0 (3)
C10—C9—C8	107.2 (3)	C22—C23—C17	110.7 (4)
C14—C9—C8	107.3 (3)	C22—C23—H23A	109.5
C10—C9—C22	111.5 (3)	C17—C23—H23A	109.5
C14—C9—C22	111.8 (3)	C22—C23—H23B	109.5
C8—C9—C22	111.4 (3)	C17—C23—H23B	109.5
C9—C10—C5	111.8 (3)	H23A—C23—H23B	108.1
C9—C10—H10A	109.3	C19—C24—C22	111.1 (3)
C5—C10—H10A	109.3	C19—C24—H24A	109.4
C9—C10—H10B	109.3	C22—C24—H24A	109.4
C5—C10—H10B	109.3	C19—C24—H24B	109.4
H10A—C10—H10B	107.9	C22—C24—H24B	109.4
C5—C11—C12	108.9 (3)	H24A—C24—H24B	108.0
C5—C11—H11A	109.9	N7—C25—Se1	178.6 (6)
N5^i—Cd1—N1—C1	150.7 (4)	C14—C12—C13—C7	−60.3 (4)
N5^ii—Cd1—N1—C1	−29.3 (4)	C6—C7—C13—C12	−60.3 (5)
O1—Cd1—N1—C1	60.8 (4)	C8—C7—C13—C12	59.9 (5)
O1^iii—Cd1—N1—C1	−119.2 (4)	C13—C12—C14—C9	61.2 (4)
N5^i—Cd1—N1—N2	−37.1 (4)	C11—C12—C14—C9	−60.0 (5)
N5^ii—Cd1—N1—N2	142.9 (4)	C10—C9—C14—C12	57.2 (4)
O1—Cd1—N1—N2	−127.1 (3)	C8—C9—C14—C12	−57.8 (4)
O1^iii—Cd1—N1—N2	52.9 (3)	C22—C9—C14—C12	179.8 (3)
C1—N1—N2—C2	−0.8 (5)	C4—N6—C15—C16	−4.0 (6)
Cd1—N1—N2—C2	−174.2 (3)	C3—N6—C15—C16	177.8 (4)
C3—N4—N5—C4	−0.1 (5)	C4—N6—C15—C21	−123.8 (4)
C3—N4—N5—Cd1^iv	−173.6 (3)	C3—N6—C15—C21	58.0 (5)
N2—N1—C1—N3	0.4 (5)	C4—N6—C15—C20	116.1 (5)
Cd1—N1—C1—N3	173.9 (3)	C3—N6—C15—C20	−62.1 (5)
C2—N3—C1—N1	0.1 (5)	N6—C15—C16—C17	−179.5 (3)
C5—N3—C1—N1	178.4 (4)	C21—C15—C16—C17	−60.5 (4)
N1—N2—C2—N3	0.8 (6)	C20—C15—C16—C17	60.8 (5)
C1—N3—C2—N2	−0.6 (5)	C15—C16—C17—C18	−60.4 (5)
C5—N3—C2—N2	−178.8 (4)	C15—C16—C17—C23	60.2 (5)
N5—N4—C3—N6	0.1 (5)	C16—C17—C18—C19	61.2 (5)
C4—N6—C3—N4	0.0 (5)	C23—C17—C18—C19	−60.5 (5)
C15—N6—C3—N4	178.5 (4)	C17—C18—C19—C24	59.6 (5)
N4—N5—C4—N6	0.0 (5)	C17—C18—C19—C20	−61.1 (5)
Cd1^iv—N5—C4—N6	173.1 (3)	N6—C15—C20—C19	178.9 (3)
C3—N6—C4—N5	0.0 (5)	C16—C15—C20—C19	−61.4 (4)
C15—N6—C4—N5	−178.5 (4)	C21—C15—C20—C19	59.7 (4)
C1—N3—C5—C11	43.0 (6)	C18—C19—C20—C15	61.0 (5)
C2—N3—C5—C11	−139.1 (5)	C24—C19—C20—C15	−60.5 (5)
C1—N3—C5—C6	163.3 (4)	N6—C15—C21—C22	−179.6 (3)
C2—N3—C5—C6	−18.8 (6)	C16—C15—C21—C22	61.0 (4)
C1—N3—C5—C10	−76.7 (5)	C20—C15—C21—C22	−60.1 (4)
C2—N3—C5—C10	101.2 (5)	C15—C21—C22—C23	−57.6 (4)
N3—C5—C6—C7	−179.8 (3)	C15—C21—C22—C24	57.7 (4)
C11—C5—C6—C7	−59.8 (4)	C15—C21—C22—C9	−179.4 (3)
C10—C5—C6—C7	60.2 (4)	C10—C9—C22—C23	166.6 (3)
C5—C6—C7—C13	59.9 (5)	C14—C9—C22—C23	46.4 (4)
C5—C6—C7—C8	−61.0 (4)	C8—C9—C22—C23	−73.6 (4)
C6—C7—C8—C9	61.2 (4)	C10—C9—C22—C21	−73.2 (4)
C13—C7—C8—C9	−59.6 (4)	C14—C9—C22—C21	166.6 (3)
C7—C8—C9—C10	−58.4 (4)	C8—C9—C22—C21	46.6 (4)
C7—C8—C9—C14	56.7 (4)	C10—C9—C22—C24	46.9 (4)
C7—C8—C9—C22	179.3 (3)	C14—C9—C22—C24	−73.3 (4)
C14—C9—C10—C5	−57.2 (4)	C8—C9—C22—C24	166.7 (3)
C8—C9—C10—C5	57.8 (4)	C21—C22—C23—C17	56.4 (4)
C22—C9—C10—C5	−179.9 (3)	C24—C22—C23—C17	−58.9 (4)
N3—C5—C10—C9	179.5 (3)	C9—C22—C23—C17	178.7 (3)
C11—C5—C10—C9	60.0 (4)	C18—C17—C23—C22	61.8 (5)
C6—C5—C10—C9	−59.9 (4)	C16—C17—C23—C22	−59.5 (5)
N3—C5—C11—C12	−179.1 (3)	C18—C19—C24—C22	−58.8 (5)
C6—C5—C11—C12	60.1 (5)	C20—C19—C24—C22	61.7 (5)
C10—C5—C11—C12	−59.6 (4)	C23—C22—C24—C19	57.1 (4)
C5—C11—C12—C13	−61.2 (5)	C21—C22—C24—C19	−58.7 (4)
C5—C11—C12—C14	60.0 (5)	C9—C22—C24—C19	178.8 (3)
C11—C12—C13—C7	60.9 (5)

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) x−1, −y+1/2, z−1/2; (iii) −x, −y+1, −z; (iv) −x+1, y−1/2, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O2	0.85	1.86	2.703 (4)	170
O1—H2W···N2^v	0.85	2.08	2.909 (4)	163
O2—H3W···Se1^v	0.85	2.47	3.321 (2)	174
O2—H4W···N7	0.85	1.99	2.821 (6)	166
C1—H1···N4^ii	0.94	2.44	3.109 (5)	128
C2—H2···O2^vi	0.94	2.64	3.438 (5)	143
C3—H3···Se1	0.94	2.86	3.646 (4)	142

Symmetry codes: (ii) x−1, −y+1/2, z−1/2; (v) x−1, y, z; (vi) x+1, y, z.