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In the structures of the CdII pseudohalide coordination poly­mer poly[[diaqua­bis­[μ2-3,3′-bis­(1,2,4-triazol-4-yl)-1,1′-biadamantane-κ2N1:N1′]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 CdII 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:N1′-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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270110021050/fg3170sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270110021050/fg3170Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270110021050/fg3170IIsup3.hkl
Contains datablock II

CCDC references: 786799; 786800

Computing details top

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], top
Crystal data top
[Cd(C24H32N6)2(H2O)2](NCS)2·2H2OF(000) = 1164
Mr = 1109.74Dx = 1.454 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.8689 (4) ÅCell parameters from 13522 reflections
b = 20.3896 (12) Åθ = 2.0–27.1°
c = 18.3330 (11) ŵ = 0.57 mm1
β = 99.242 (2)°T = 213 K
V = 2534.3 (3) Å3Plate, colourless
Z = 20.22 × 0.20 × 0.04 mm
Data collection top
Bruker APEXII area-detector
diffractometer
5535 independent reflections
Radiation source: fine-focus sealed tube4109 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
ω scansθmax = 27.1°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 2003)
h = 87
Tmin = 0.884, Tmax = 0.977k = 2625
13522 measured reflectionsl = 2320
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0415P)2]
where P = (Fo2 + 2Fc2)/3
5535 reflections(Δ/σ)max < 0.001
322 parametersΔρmax = 0.59 e Å3
4 restraintsΔρmin = 0.51 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd10.00000.50000.00000.02593 (10)
S10.68529 (19)0.28388 (6)0.25383 (7)0.0891 (4)
O10.18791 (9)0.460010 (18)0.08457 (9)0.0438 (5)
H1W0.13090.42520.10240.066*
H2W0.30550.45040.06550.066*
O20.06224 (6)0.34054 (15)0.13331 (6)0.1004 (11)
H3W0.11270.32580.16940.151*
H4W0.06160.34380.14700.151*
N10.2226 (3)0.41096 (11)0.01136 (13)0.0352 (6)
N20.4243 (4)0.41353 (11)0.02615 (15)0.0425 (6)
N30.3364 (3)0.31191 (10)0.00065 (11)0.0269 (5)
N40.7781 (4)0.11910 (11)0.39708 (13)0.0381 (6)
N50.7919 (3)0.05173 (11)0.40544 (12)0.0325 (5)
N60.5522 (3)0.07241 (10)0.31510 (11)0.0267 (5)
N70.3437 (6)0.3465 (2)0.1897 (2)0.0959 (13)
C10.1740 (4)0.35045 (13)0.00343 (17)0.0377 (7)
H10.04360.33530.01540.045*
C20.4856 (4)0.35382 (15)0.01942 (18)0.0411 (8)
H20.61920.34160.02690.049*
C30.6343 (4)0.12912 (14)0.34300 (15)0.0348 (7)
H30.59230.17090.32530.042*
C40.6568 (4)0.02526 (14)0.35631 (15)0.0322 (6)
H40.63500.02010.35030.039*
C50.3414 (4)0.23987 (12)0.01068 (14)0.0252 (6)
C60.5453 (4)0.21938 (13)0.02605 (15)0.0317 (6)
H6A0.64650.23150.01570.038*
H6B0.57470.24170.07030.038*
C70.5452 (4)0.14468 (13)0.03756 (15)0.0345 (7)
H70.67680.13090.04740.041*
C80.5035 (4)0.11108 (13)0.03278 (15)0.0287 (6)
H8A0.60470.12380.07430.034*
H8B0.51030.06340.02680.034*
C90.2977 (3)0.12994 (12)0.05023 (13)0.0223 (5)
C100.2967 (4)0.20543 (12)0.05869 (13)0.0238 (6)
H10A0.16710.21960.06860.029*
H10B0.39540.21820.10100.029*
C110.1855 (4)0.22183 (14)0.07698 (15)0.0366 (7)
H11A0.21360.24430.12140.044*
H11B0.05460.23550.06800.044*
C120.1902 (4)0.14749 (14)0.08790 (15)0.0384 (7)
H120.08910.13520.13040.046*
C130.3911 (5)0.12645 (15)0.10324 (16)0.0470 (8)
H13A0.42030.14840.14780.056*
H13B0.39260.07900.11140.056*
C140.1452 (4)0.11267 (13)0.01841 (15)0.0335 (7)
H14A0.14540.06510.02630.040*
H14B0.01340.12530.00960.040*
C150.3795 (4)0.06503 (13)0.25504 (14)0.0263 (6)
C160.3434 (4)0.00767 (13)0.23839 (16)0.0337 (7)
H16A0.31580.03050.28270.040*
H16B0.46080.02750.22340.040*
C170.1673 (5)0.01418 (14)0.17610 (17)0.0407 (8)
H170.14280.06120.16480.049*
C180.0148 (5)0.01558 (17)0.20049 (19)0.0518 (9)
H18A0.04360.00710.24470.062*
H18B0.12880.01050.16120.062*
C190.0225 (4)0.08832 (16)0.21733 (16)0.0402 (8)
H190.09620.10800.23280.048*
C200.1982 (4)0.09555 (15)0.28000 (15)0.0363 (7)
H20A0.22240.14200.29170.044*
H20B0.16990.07330.32450.044*
C210.4257 (3)0.09982 (12)0.18581 (13)0.0224 (5)
H21A0.54330.08010.17080.027*
H21B0.45410.14610.19710.027*
C220.2509 (4)0.09455 (12)0.12144 (14)0.0238 (6)
C230.2095 (4)0.02081 (13)0.10693 (15)0.0338 (7)
H23A0.09600.01580.06750.041*
H23B0.32390.00050.09030.041*
C240.0692 (4)0.12420 (14)0.14924 (15)0.0336 (7)
H24A0.09430.17060.16130.040*
H24B0.04510.12170.10980.040*
C250.4835 (7)0.3201 (2)0.2158 (2)0.0625 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02848 (16)0.02144 (15)0.02618 (16)0.00002 (13)0.00077 (10)0.00286 (12)
S10.0970 (9)0.0751 (8)0.1019 (10)0.0054 (7)0.0363 (8)0.0356 (7)
O10.0402 (12)0.0502 (13)0.0419 (13)0.0120 (10)0.0092 (10)0.0000 (11)
O20.074 (2)0.121 (3)0.110 (3)0.0163 (19)0.0265 (18)0.063 (2)
N10.0347 (14)0.0241 (12)0.0461 (15)0.0023 (11)0.0040 (11)0.0022 (11)
N20.0359 (14)0.0265 (13)0.0670 (18)0.0042 (11)0.0143 (13)0.0091 (13)
N30.0253 (12)0.0230 (11)0.0308 (13)0.0001 (10)0.0004 (9)0.0019 (10)
N40.0428 (15)0.0306 (13)0.0368 (14)0.0005 (12)0.0056 (11)0.0006 (11)
N50.0338 (14)0.0306 (13)0.0307 (13)0.0034 (11)0.0017 (10)0.0053 (11)
N60.0304 (13)0.0245 (12)0.0234 (12)0.0017 (10)0.0010 (9)0.0022 (10)
N70.090 (3)0.136 (4)0.060 (3)0.003 (3)0.005 (2)0.012 (2)
C10.0293 (16)0.0282 (16)0.053 (2)0.0036 (13)0.0003 (13)0.0015 (14)
C20.0270 (16)0.0342 (17)0.062 (2)0.0002 (14)0.0059 (15)0.0106 (15)
C30.0416 (17)0.0267 (15)0.0326 (16)0.0020 (13)0.0043 (13)0.0009 (13)
C40.0373 (17)0.0277 (14)0.0303 (16)0.0040 (13)0.0014 (12)0.0061 (13)
C50.0262 (14)0.0204 (13)0.0269 (14)0.0010 (11)0.0016 (11)0.0003 (11)
C60.0331 (15)0.0299 (15)0.0330 (15)0.0046 (13)0.0084 (12)0.0042 (13)
C70.0407 (17)0.0295 (16)0.0355 (17)0.0092 (13)0.0129 (13)0.0011 (13)
C80.0295 (15)0.0244 (14)0.0326 (15)0.0050 (12)0.0062 (11)0.0008 (13)
C90.0225 (13)0.0195 (13)0.0230 (13)0.0010 (11)0.0023 (10)0.0003 (11)
C100.0187 (13)0.0247 (14)0.0267 (14)0.0027 (11)0.0000 (10)0.0016 (11)
C110.0395 (17)0.0346 (16)0.0315 (16)0.0005 (14)0.0067 (12)0.0035 (13)
C120.0528 (19)0.0311 (16)0.0256 (16)0.0076 (15)0.0109 (13)0.0022 (13)
C130.077 (2)0.0357 (18)0.0300 (17)0.0039 (17)0.0125 (16)0.0040 (14)
C140.0350 (16)0.0270 (15)0.0343 (16)0.0034 (13)0.0078 (12)0.0028 (13)
C150.0247 (14)0.0291 (14)0.0240 (14)0.0009 (12)0.0005 (10)0.0011 (12)
C160.0396 (16)0.0281 (16)0.0319 (15)0.0063 (13)0.0010 (12)0.0068 (12)
C170.0439 (18)0.0297 (17)0.0455 (19)0.0182 (13)0.0021 (14)0.0016 (13)
C180.0366 (18)0.069 (2)0.049 (2)0.0233 (17)0.0035 (15)0.0116 (17)
C190.0214 (15)0.058 (2)0.0418 (18)0.0006 (14)0.0086 (13)0.0046 (16)
C200.0364 (17)0.0434 (18)0.0307 (16)0.0012 (14)0.0101 (13)0.0025 (14)
C210.0225 (13)0.0202 (13)0.0236 (14)0.0007 (10)0.0011 (10)0.0007 (11)
C220.0204 (13)0.0222 (13)0.0276 (14)0.0020 (11)0.0005 (10)0.0001 (11)
C230.0369 (17)0.0284 (14)0.0328 (16)0.0080 (13)0.0040 (12)0.0004 (13)
C240.0219 (14)0.0452 (18)0.0328 (16)0.0065 (13)0.0017 (11)0.0049 (13)
C250.080 (3)0.068 (3)0.041 (2)0.014 (2)0.016 (2)0.0155 (19)
Geometric parameters (Å, º) top
Cd1—N5i2.316 (2)C9—C101.547 (3)
Cd1—N5ii2.316 (2)C9—C221.569 (3)
Cd1—O1iii2.3189 (15)C10—H10A0.9800
Cd1—O12.3189 (15)C10—H10B0.9800
Cd1—N1iii2.361 (2)C11—C121.530 (4)
Cd1—N12.361 (2)C11—H11A0.9800
S1—C251.626 (5)C11—H11B0.9800
O1—H1W0.8500C12—C131.514 (4)
O1—H2W0.8500C12—C141.533 (4)
O2—H3W0.8500C12—H120.9900
O2—H4W0.8500C13—H13A0.9800
N1—C11.295 (3)C13—H13B0.9800
N1—N21.369 (3)C14—H14A0.9800
N2—C21.301 (3)C14—H14B0.9800
N3—C21.336 (3)C15—C161.526 (3)
N3—C11.356 (3)C15—C201.527 (4)
N3—C51.485 (3)C15—C211.531 (3)
N4—C31.298 (3)C16—C171.530 (4)
N4—N51.384 (3)C16—H16A0.9800
N5—C41.302 (3)C16—H16B0.9800
N6—C31.351 (3)C17—C181.521 (5)
N6—C41.356 (3)C17—C231.523 (4)
N6—C151.491 (3)C17—H170.9900
N7—C251.137 (5)C18—C191.528 (4)
C1—H10.9400C18—H18A0.9800
C2—H20.9400C18—H18B0.9800
C3—H30.9400C19—C241.525 (4)
C4—H40.9400C19—C201.534 (4)
C5—C101.527 (3)C19—H190.9900
C5—C111.530 (4)C20—H20A0.9800
C5—C61.530 (4)C20—H20B0.9800
C6—C71.538 (4)C21—C221.547 (3)
C6—H6A0.9800C21—H21A0.9800
C6—H6B0.9800C21—H21B0.9800
C7—C131.516 (4)C22—C241.545 (3)
C7—C81.527 (4)C22—C231.545 (3)
C7—H70.9900C23—H23A0.9800
C8—C91.547 (3)C23—H23B0.9800
C8—H8A0.9800C24—H24A0.9800
C8—H8B0.9800C24—H24B0.9800
C9—C141.543 (3)
N5i—Cd1—N5ii180.0C12—C11—H11A110.0
N5i—Cd1—O1iii89.85 (6)C5—C11—H11B110.0
N5ii—Cd1—O1iii90.15 (6)C12—C11—H11B110.0
N5i—Cd1—O190.15 (6)H11A—C11—H11B108.4
N5ii—Cd1—O189.85 (6)C13—C12—C11110.1 (2)
O1iii—Cd1—O1180.0C13—C12—C14109.6 (2)
N5i—Cd1—N1iii91.66 (8)C11—C12—C14109.8 (2)
N5ii—Cd1—N1iii88.34 (8)C13—C12—H12109.1
O1iii—Cd1—N1iii95.32 (6)C11—C12—H12109.1
O1—Cd1—N1iii84.68 (6)C14—C12—H12109.1
N5i—Cd1—N188.34 (8)C12—C13—C7108.9 (2)
N5ii—Cd1—N191.66 (8)C12—C13—H13A109.9
O1iii—Cd1—N184.68 (6)C7—C13—H13A109.9
O1—Cd1—N195.32 (6)C12—C13—H13B109.9
N1iii—Cd1—N1180.0C7—C13—H13B109.9
Cd1—O1—H1W106.2H13A—C13—H13B108.3
Cd1—O1—H2W113.6C12—C14—C9111.8 (2)
H1W—O1—H2W108.4C12—C14—H14A109.3
H3W—O2—H4W108.2C9—C14—H14A109.3
C1—N1—N2107.2 (2)C12—C14—H14B109.3
C1—N1—Cd1124.9 (2)C9—C14—H14B109.3
N2—N1—Cd1127.47 (17)H14A—C14—H14B107.9
C2—N2—N1106.1 (2)N6—C15—C16109.3 (2)
C2—N3—C1103.5 (2)N6—C15—C20109.1 (2)
C2—N3—C5129.4 (2)C16—C15—C20110.0 (2)
C1—N3—C5127.1 (2)N6—C15—C21108.6 (2)
C3—N4—N5105.7 (2)C16—C15—C21109.5 (2)
C4—N5—N4107.9 (2)C20—C15—C21110.3 (2)
C4—N5—Cd1iv127.91 (19)C15—C16—C17108.5 (2)
N4—N5—Cd1iv123.92 (17)C15—C16—H16A110.0
C3—N6—C4104.1 (2)C17—C16—H16A110.0
C3—N6—C15126.9 (2)C15—C16—H16B110.0
C4—N6—C15128.9 (2)C17—C16—H16B110.0
N1—C1—N3111.0 (3)H16A—C16—H16B108.4
N1—C1—H1124.5C18—C17—C23109.5 (3)
N3—C1—H1124.5C18—C17—C16109.6 (3)
N2—C2—N3112.1 (3)C23—C17—C16110.3 (2)
N2—C2—H2123.9C18—C17—H17109.1
N3—C2—H2123.9C23—C17—H17109.1
N4—C3—N6112.0 (3)C16—C17—H17109.1
N4—C3—H3124.0C17—C18—C19109.1 (2)
N6—C3—H3124.0C17—C18—H18A109.9
N5—C4—N6110.3 (3)C19—C18—H18A109.9
N5—C4—H4124.9C17—C18—H18B109.9
N6—C4—H4124.9C19—C18—H18B109.9
N3—C5—C10109.0 (2)H18A—C18—H18B108.3
N3—C5—C11108.6 (2)C24—C19—C18110.5 (3)
C10—C5—C11110.0 (2)C24—C19—C20108.9 (2)
N3—C5—C6109.8 (2)C18—C19—C20109.3 (3)
C10—C5—C6109.9 (2)C24—C19—H19109.4
C11—C5—C6109.4 (2)C18—C19—H19109.4
C5—C6—C7108.4 (2)C20—C19—H19109.4
C5—C6—H6A110.0C15—C20—C19108.5 (2)
C7—C6—H6A110.0C15—C20—H20A110.0
C5—C6—H6B110.0C19—C20—H20A110.0
C7—C6—H6B110.0C15—C20—H20B110.0
H6A—C6—H6B108.4C19—C20—H20B110.0
C13—C7—C8111.0 (2)H20A—C20—H20B108.4
C13—C7—C6109.7 (2)C15—C21—C22111.2 (2)
C8—C7—C6108.9 (2)C15—C21—H21A109.4
C13—C7—H7109.1C22—C21—H21A109.4
C8—C7—H7109.1C15—C21—H21B109.4
C6—C7—H7109.1C22—C21—H21B109.4
C7—C8—C9111.4 (2)H21A—C21—H21B108.0
C7—C8—H8A109.3C24—C22—C23107.6 (2)
C9—C8—H8A109.3C24—C22—C21106.9 (2)
C7—C8—H8B109.3C23—C22—C21107.3 (2)
C9—C8—H8B109.3C24—C22—C9112.3 (2)
H8A—C8—H8B108.0C23—C22—C9111.2 (2)
C14—C9—C10107.2 (2)C21—C22—C9111.41 (19)
C14—C9—C8107.3 (2)C17—C23—C22111.5 (2)
C10—C9—C8106.7 (2)C17—C23—H23A109.3
C14—C9—C22111.7 (2)C22—C23—H23A109.3
C10—C9—C22111.7 (2)C17—C23—H23B109.3
C8—C9—C22112.0 (2)C22—C23—H23B109.3
C5—C10—C9111.7 (2)H23A—C23—H23B108.0
C5—C10—H10A109.3C19—C24—C22111.7 (2)
C9—C10—H10A109.3C19—C24—H24A109.3
C5—C10—H10B109.3C22—C24—H24A109.3
C9—C10—H10B109.3C19—C24—H24B109.3
H10A—C10—H10B107.9C22—C24—H24B109.3
C5—C11—C12108.4 (2)H24A—C24—H24B107.9
C5—C11—H11A110.0N7—C25—S1178.7 (4)
N5i—Cd1—N1—C1150.6 (2)C14—C12—C13—C759.9 (3)
N5ii—Cd1—N1—C129.4 (2)C8—C7—C13—C1259.6 (3)
O1iii—Cd1—N1—C1119.4 (2)C6—C7—C13—C1260.8 (3)
O1—Cd1—N1—C160.6 (2)C13—C12—C14—C960.8 (3)
N5i—Cd1—N1—N237.3 (2)C11—C12—C14—C960.3 (3)
N5ii—Cd1—N1—N2142.7 (2)C10—C9—C14—C1257.1 (3)
O1iii—Cd1—N1—N252.7 (2)C8—C9—C14—C1257.2 (3)
O1—Cd1—N1—N2127.3 (2)C22—C9—C14—C12179.7 (2)
C1—N1—N2—C20.1 (3)C3—N6—C15—C16177.1 (2)
Cd1—N1—N2—C2173.3 (2)C4—N6—C15—C166.1 (4)
C3—N4—N5—C40.0 (3)C3—N6—C15—C2062.6 (3)
C3—N4—N5—Cd1iv173.95 (18)C4—N6—C15—C20114.2 (3)
N2—N1—C1—N30.2 (3)C3—N6—C15—C2157.8 (3)
Cd1—N1—C1—N3173.26 (17)C4—N6—C15—C21125.5 (3)
C2—N3—C1—N10.4 (3)N6—C15—C16—C17179.4 (2)
C5—N3—C1—N1178.4 (2)C20—C15—C16—C1760.8 (3)
N1—N2—C2—N30.3 (3)C21—C15—C16—C1760.5 (3)
C1—N3—C2—N20.4 (3)C15—C16—C17—C1860.7 (3)
C5—N3—C2—N2178.3 (2)C15—C16—C17—C2359.9 (3)
N5—N4—C3—N60.0 (3)C23—C17—C18—C1960.1 (3)
C4—N6—C3—N40.0 (3)C16—C17—C18—C1961.0 (3)
C15—N6—C3—N4177.3 (2)C17—C18—C19—C2459.0 (3)
N4—N5—C4—N60.1 (3)C17—C18—C19—C2060.8 (3)
Cd1iv—N5—C4—N6173.61 (16)N6—C15—C20—C19179.3 (2)
C3—N6—C4—N50.1 (3)C16—C15—C20—C1960.8 (3)
C15—N6—C4—N5177.3 (2)C21—C15—C20—C1960.0 (3)
C2—N3—C5—C1099.6 (3)C24—C19—C20—C1560.5 (3)
C1—N3—C5—C1077.9 (3)C18—C19—C20—C1560.3 (3)
C2—N3—C5—C11140.5 (3)N6—C15—C21—C22179.42 (19)
C1—N3—C5—C1142.0 (3)C16—C15—C21—C2261.3 (3)
C2—N3—C5—C620.9 (4)C20—C15—C21—C2259.8 (3)
C1—N3—C5—C6161.6 (3)C15—C21—C22—C2457.2 (3)
N3—C5—C6—C7179.9 (2)C15—C21—C22—C2357.9 (3)
C10—C5—C6—C760.1 (3)C15—C21—C22—C9179.8 (2)
C11—C5—C6—C760.8 (3)C14—C9—C22—C2472.4 (3)
C5—C6—C7—C1360.8 (3)C10—C9—C22—C2447.7 (3)
C5—C6—C7—C860.9 (3)C8—C9—C22—C24167.2 (2)
C13—C7—C8—C958.8 (3)C14—C9—C22—C2348.1 (3)
C6—C7—C8—C962.0 (3)C10—C9—C22—C23168.2 (2)
C7—C8—C9—C1455.8 (3)C8—C9—C22—C2372.3 (3)
C7—C8—C9—C1058.8 (3)C14—C9—C22—C21167.8 (2)
C7—C8—C9—C22178.7 (2)C10—C9—C22—C2172.2 (2)
N3—C5—C10—C9179.46 (19)C8—C9—C22—C2147.4 (3)
C11—C5—C10—C960.4 (3)C18—C17—C23—C2261.1 (3)
C6—C5—C10—C960.1 (3)C16—C17—C23—C2259.6 (3)
C14—C9—C10—C557.1 (3)C24—C22—C23—C1757.7 (3)
C8—C9—C10—C557.6 (3)C21—C22—C23—C1757.0 (3)
C22—C9—C10—C5179.8 (2)C9—C22—C23—C17179.0 (2)
N3—C5—C11—C12179.5 (2)C18—C19—C24—C2258.2 (3)
C10—C5—C11—C1260.2 (3)C20—C19—C24—C2261.9 (3)
C6—C5—C11—C1260.6 (3)C23—C22—C24—C1956.1 (3)
C5—C11—C12—C1360.8 (3)C21—C22—C24—C1958.9 (3)
C5—C11—C12—C1460.0 (3)C9—C22—C24—C19178.6 (2)
C11—C12—C13—C760.9 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x1, y+1/2, z1/2; (iii) x, y+1, z; (iv) x+1, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1W···O20.851.852.689 (2)167
O1—H2W···N2v0.852.022.868 (2)171
O2—H3W···S1v0.852.403.2334 (11)169
O2—H4W···N70.851.972.817 (4)173
C1—H1···N4ii0.942.413.085 (4)128
C2—H2···O2vi0.942.693.464 (3)140
C3—H3···S10.942.783.597 (3)146
Symmetry codes: (ii) x1, y+1/2, z1/2; (v) x1, 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], top
Crystal data top
[Cd(C24H32N6)2(H2O)2](NCSe)2·2H2OF(000) = 1236
Mr = 1203.54Dx = 1.558 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.9147 (5) ÅCell parameters from 13671 reflections
b = 20.4704 (14) Åθ = 1.5–26.5°
c = 18.4190 (15) ŵ = 1.90 mm1
β = 100.168 (2)°T = 213 K
V = 2566.2 (3) Å3Plate, colourless
Z = 20.21 × 0.12 × 0.09 mm
Data collection top
Bruker APEXII area-detector
diffractometer
5235 independent reflections
Radiation source: fine-focus sealed tube3469 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
ω scansθmax = 26.5°, θmin = 1.5°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 2003)
h = 78
Tmin = 0.012, Tmax = 0.847k = 2417
13671 measured reflectionsl = 2321
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.128H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0553P)2]
where P = (Fo2 + 2Fc2)/3
5235 reflections(Δ/σ)max < 0.001
322 parametersΔρmax = 0.89 e Å3
4 restraintsΔρmin = 0.97 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd10.00000.50000.00000.02848 (15)
Se10.70827 (11)0.28331 (4)0.25839 (4)0.0873 (3)
O10.18602 (11)0.46130 (4)0.08426 (15)0.0504 (9)
H1W0.13840.42540.10260.076*
H2W0.30710.45560.06690.076*
O20.05887 (19)0.3405 (2)0.12867 (6)0.1057 (17)
H3W0.11080.32390.16290.159*
H4W0.05990.35000.14610.159*
N10.2212 (5)0.41051 (17)0.0109 (2)0.0365 (9)
N20.4212 (5)0.41342 (17)0.0257 (2)0.0430 (10)
N30.3354 (5)0.31207 (16)0.00089 (19)0.0295 (8)
N40.7727 (5)0.11757 (17)0.3983 (2)0.0403 (10)
N50.7880 (5)0.05069 (17)0.4056 (2)0.0358 (9)
N60.5454 (5)0.07149 (15)0.31581 (18)0.0282 (8)
N70.3447 (9)0.3492 (3)0.1888 (3)0.0944 (19)
C10.1752 (7)0.3497 (2)0.0039 (3)0.0404 (12)
H10.04570.33420.01650.048*
C20.4847 (6)0.3543 (2)0.0200 (3)0.0449 (13)
H20.61820.34260.02810.054*
C30.6276 (6)0.1277 (2)0.3447 (2)0.0363 (11)
H30.58440.16950.32780.044*
C40.6508 (6)0.0248 (2)0.3557 (2)0.0326 (10)
H40.62930.02030.34890.039*
C50.3420 (6)0.24047 (19)0.0102 (2)0.0278 (10)
C60.5460 (6)0.2198 (2)0.0222 (3)0.0369 (11)
H6A0.64420.23190.02080.044*
H6B0.57860.24220.06550.044*
C70.5487 (6)0.1460 (2)0.0337 (2)0.0356 (11)
H70.68090.13260.04170.043*
C80.5027 (6)0.1118 (2)0.0359 (3)0.0331 (10)
H8A0.60190.12400.07850.040*
H8B0.50900.06430.02960.040*
C90.2967 (5)0.13085 (18)0.0503 (2)0.0223 (9)
C100.2941 (5)0.20540 (18)0.0588 (2)0.0253 (9)
H10A0.39060.21820.10200.030*
H10B0.16410.21920.06710.030*
C110.1903 (7)0.22182 (19)0.0773 (2)0.0366 (11)
H11A0.21990.24400.12130.044*
H11B0.05910.23540.07010.044*
C120.1954 (7)0.1478 (2)0.0878 (2)0.0423 (12)
H120.09580.13550.13110.051*
C130.3965 (7)0.1270 (2)0.1012 (2)0.0450 (12)
H13A0.42650.14870.14530.054*
H13B0.39900.07970.10900.054*
C140.1479 (6)0.1132 (2)0.0195 (2)0.0336 (11)
H14A0.14910.06590.02720.040*
H14B0.01560.12570.01240.040*
C150.3729 (6)0.06486 (19)0.2546 (2)0.0293 (10)
C160.3345 (7)0.0073 (2)0.2376 (2)0.0362 (11)
H16A0.30590.02990.28140.043*
H16B0.45050.02750.22330.043*
C170.1592 (7)0.0124 (2)0.1747 (3)0.0419 (12)
H170.13230.05910.16300.050*
C180.0212 (7)0.0181 (3)0.1972 (3)0.0544 (15)
H18A0.13420.01360.15710.065*
H18B0.05180.00420.24090.065*
C190.0185 (6)0.0896 (2)0.2141 (3)0.0425 (12)
H190.09940.10960.22860.051*
C200.1923 (6)0.0958 (2)0.2784 (2)0.0355 (11)
H20A0.21780.14200.29070.043*
H20B0.16220.07340.32200.043*
C210.4200 (5)0.09979 (18)0.1865 (2)0.0235 (9)
H21A0.53710.08010.17240.028*
H21B0.44890.14580.19830.028*
C220.2473 (5)0.09532 (18)0.1211 (2)0.0239 (9)
C230.2025 (6)0.0226 (2)0.1052 (2)0.0356 (11)
H23A0.31520.00180.08890.043*
H23B0.08870.01850.06540.043*
C240.0662 (6)0.1255 (2)0.1469 (2)0.0340 (11)
H24A0.09190.17160.15920.041*
H24B0.04710.12320.10660.041*
C250.4906 (10)0.3220 (3)0.2162 (3)0.0659 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0304 (2)0.0247 (2)0.0277 (2)0.0010 (2)0.00212 (17)0.0035 (2)
Se10.0882 (5)0.0802 (5)0.0974 (6)0.0005 (4)0.0271 (4)0.0294 (4)
O10.044 (2)0.063 (2)0.045 (2)0.0154 (17)0.0078 (16)0.0020 (17)
O20.071 (3)0.135 (4)0.116 (4)0.022 (3)0.030 (3)0.061 (3)
N10.033 (2)0.030 (2)0.045 (2)0.0040 (17)0.0011 (18)0.0012 (17)
N20.038 (2)0.028 (2)0.063 (3)0.0056 (18)0.010 (2)0.0077 (19)
N30.0263 (19)0.0259 (19)0.034 (2)0.0007 (16)0.0004 (16)0.0040 (16)
N40.046 (2)0.035 (2)0.034 (2)0.0011 (18)0.0087 (19)0.0007 (17)
N50.042 (2)0.032 (2)0.032 (2)0.0034 (17)0.0002 (18)0.0030 (17)
N60.0326 (19)0.0255 (19)0.0237 (19)0.0004 (15)0.0030 (16)0.0024 (15)
N70.092 (4)0.126 (5)0.060 (4)0.005 (4)0.001 (3)0.009 (3)
C10.034 (3)0.031 (3)0.052 (3)0.002 (2)0.003 (2)0.006 (2)
C20.028 (2)0.039 (3)0.070 (4)0.005 (2)0.014 (3)0.012 (2)
C30.046 (3)0.025 (2)0.033 (3)0.002 (2)0.005 (2)0.002 (2)
C40.041 (3)0.024 (2)0.030 (3)0.003 (2)0.001 (2)0.0010 (19)
C50.030 (2)0.023 (2)0.029 (2)0.0031 (18)0.0006 (19)0.0015 (18)
C60.037 (3)0.035 (3)0.040 (3)0.002 (2)0.012 (2)0.007 (2)
C70.037 (3)0.035 (3)0.038 (3)0.007 (2)0.014 (2)0.001 (2)
C80.031 (2)0.027 (2)0.041 (3)0.0058 (18)0.004 (2)0.002 (2)
C90.0171 (19)0.022 (2)0.026 (2)0.0028 (16)0.0007 (17)0.0002 (17)
C100.020 (2)0.024 (2)0.030 (2)0.0002 (17)0.0018 (18)0.0006 (18)
C110.044 (3)0.034 (3)0.029 (3)0.002 (2)0.004 (2)0.009 (2)
C120.056 (3)0.033 (3)0.030 (3)0.007 (2)0.014 (2)0.001 (2)
C130.073 (4)0.035 (3)0.029 (3)0.004 (2)0.015 (3)0.005 (2)
C140.033 (2)0.031 (2)0.032 (3)0.0019 (19)0.007 (2)0.0015 (19)
C150.030 (2)0.029 (2)0.026 (2)0.0020 (18)0.0053 (19)0.0024 (18)
C160.044 (3)0.032 (3)0.030 (2)0.007 (2)0.002 (2)0.004 (2)
C170.049 (3)0.031 (3)0.041 (3)0.017 (2)0.003 (2)0.003 (2)
C180.038 (3)0.077 (4)0.046 (3)0.026 (3)0.001 (2)0.013 (3)
C190.023 (2)0.061 (3)0.046 (3)0.001 (2)0.011 (2)0.002 (2)
C200.032 (2)0.044 (3)0.032 (3)0.000 (2)0.010 (2)0.003 (2)
C210.022 (2)0.021 (2)0.027 (2)0.0008 (16)0.0002 (18)0.0013 (17)
C220.023 (2)0.023 (2)0.024 (2)0.0001 (17)0.0013 (18)0.0015 (17)
C230.036 (2)0.032 (2)0.036 (3)0.009 (2)0.003 (2)0.0000 (19)
C240.020 (2)0.047 (3)0.034 (3)0.0033 (19)0.0015 (19)0.004 (2)
C250.078 (4)0.081 (5)0.039 (3)0.014 (3)0.010 (3)0.023 (3)
Geometric parameters (Å, º) top
Cd1—N5i2.313 (3)C9—C141.541 (5)
Cd1—N5ii2.313 (3)C9—C221.582 (5)
Cd1—O12.323 (2)C10—H10A0.9800
Cd1—O1iii2.323 (2)C10—H10B0.9800
Cd1—N1iii2.372 (3)C11—C121.528 (6)
Cd1—N12.372 (3)C11—H11A0.9800
Se1—C251.756 (7)C11—H11B0.9800
O1—H1W0.8500C12—C131.515 (6)
O1—H2W0.8500C12—C141.530 (6)
O2—H3W0.8500C12—H120.9900
O2—H4W0.8500C13—H13A0.9800
N1—C11.301 (5)C13—H13B0.9800
N1—N21.363 (5)C14—H14A0.9800
N2—C21.297 (6)C14—H14B0.9800
N3—C11.340 (5)C15—C161.523 (5)
N3—C21.345 (5)C15—C211.529 (5)
N3—C51.482 (5)C15—C201.531 (6)
N4—C31.295 (5)C16—C171.526 (6)
N4—N51.378 (5)C16—H16A0.9800
N5—C41.310 (5)C16—H16B0.9800
N6—C41.341 (5)C17—C181.517 (7)
N6—C31.351 (5)C17—C231.541 (6)
N6—C151.496 (5)C17—H170.9900
N7—C251.185 (7)C18—C191.510 (7)
C1—H10.9400C18—H18A0.9800
C2—H20.9400C18—H18B0.9800
C3—H30.9400C19—C241.525 (6)
C4—H40.9400C19—C201.536 (6)
C5—C111.522 (5)C19—H190.9900
C5—C61.526 (6)C20—H20A0.9800
C5—C101.545 (5)C20—H20B0.9800
C6—C71.527 (6)C21—C221.541 (5)
C6—H6A0.9800C21—H21A0.9800
C6—H6B0.9800C21—H21B0.9800
C7—C131.531 (6)C22—C231.538 (5)
C7—C81.542 (6)C22—C241.544 (5)
C7—H70.9900C23—H23A0.9800
C8—C91.545 (5)C23—H23B0.9800
C8—H8A0.9800C24—H24A0.9800
C8—H8B0.9800C24—H24B0.9800
C9—C101.534 (5)
N5i—Cd1—N5ii180.0C12—C11—H11A109.9
N5i—Cd1—O190.16 (10)C5—C11—H11B109.9
N5ii—Cd1—O189.84 (10)C12—C11—H11B109.9
N5i—Cd1—O1iii89.84 (10)H11A—C11—H11B108.3
N5ii—Cd1—O1iii90.16 (10)C13—C12—C11110.0 (4)
O1—Cd1—O1iii180.00 (4)C13—C12—C14109.9 (4)
N5i—Cd1—N1iii91.75 (12)C11—C12—C14109.9 (4)
N5ii—Cd1—N1iii88.25 (12)C13—C12—H12109.0
O1—Cd1—N1iii83.96 (9)C11—C12—H12109.0
O1iii—Cd1—N1iii96.04 (9)C14—C12—H12109.0
N5i—Cd1—N188.25 (12)C12—C13—C7108.4 (4)
N5ii—Cd1—N191.75 (12)C12—C13—H13A110.0
O1—Cd1—N196.04 (9)C7—C13—H13A110.0
O1iii—Cd1—N183.96 (9)C12—C13—H13B110.0
N1iii—Cd1—N1180.0C7—C13—H13B110.0
Cd1—O1—H1W109.8H13A—C13—H13B108.4
Cd1—O1—H2W114.9C12—C14—C9111.7 (3)
H1W—O1—H2W108.5C12—C14—H14A109.3
H3W—O2—H4W108.5C9—C14—H14A109.3
C1—N1—N2106.6 (3)C12—C14—H14B109.3
C1—N1—Cd1126.2 (3)C9—C14—H14B109.3
N2—N1—Cd1126.8 (3)H14A—C14—H14B107.9
C2—N2—N1106.8 (3)N6—C15—C16109.2 (3)
C1—N3—C2103.6 (3)N6—C15—C21108.6 (3)
C1—N3—C5127.2 (3)C16—C15—C21109.9 (3)
C2—N3—C5129.2 (3)N6—C15—C20109.2 (3)
C3—N4—N5105.6 (3)C16—C15—C20109.8 (3)
C4—N5—N4107.5 (3)C21—C15—C20110.1 (3)
C4—N5—Cd1iv129.0 (3)C15—C16—C17108.0 (3)
N4—N5—Cd1iv123.1 (3)C15—C16—H16A110.1
C4—N6—C3104.0 (3)C17—C16—H16A110.1
C4—N6—C15129.3 (3)C15—C16—H16B110.1
C3—N6—C15126.7 (3)C17—C16—H16B110.1
N1—C1—N3111.6 (4)H16A—C16—H16B108.4
N1—C1—H1124.2C18—C17—C16110.2 (4)
N3—C1—H1124.2C18—C17—C23108.9 (4)
N2—C2—N3111.5 (4)C16—C17—C23110.8 (4)
N2—C2—H2124.3C18—C17—H17109.0
N3—C2—H2124.3C16—C17—H17109.0
N4—C3—N6112.3 (4)C23—C17—H17109.0
N4—C3—H3123.9C19—C18—C17109.1 (4)
N6—C3—H3123.9C19—C18—H18A109.9
N5—C4—N6110.6 (4)C17—C18—H18A109.9
N5—C4—H4124.7C19—C18—H18B109.9
N6—C4—H4124.7C17—C18—H18B109.9
N3—C5—C11109.1 (3)H18A—C18—H18B108.3
N3—C5—C6110.2 (3)C18—C19—C24110.9 (4)
C11—C5—C6109.6 (4)C18—C19—C20109.2 (4)
N3—C5—C10109.3 (3)C24—C19—C20109.5 (3)
C11—C5—C10109.5 (3)C18—C19—H19109.1
C6—C5—C10109.1 (3)C24—C19—H19109.1
C5—C6—C7109.2 (3)C20—C19—H19109.1
C5—C6—H6A109.8C15—C20—C19108.2 (3)
C7—C6—H6A109.8C15—C20—H20A110.1
C5—C6—H6B109.8C19—C20—H20A110.1
C7—C6—H6B109.8C15—C20—H20B110.1
H6A—C6—H6B108.3C19—C20—H20B110.1
C6—C7—C13109.9 (4)H20A—C20—H20B108.4
C6—C7—C8109.0 (4)C15—C21—C22111.4 (3)
C13—C7—C8110.3 (4)C15—C21—H21A109.3
C6—C7—H7109.2C22—C21—H21A109.3
C13—C7—H7109.2C15—C21—H21B109.3
C8—C7—H7109.2C22—C21—H21B109.3
C7—C8—C9111.1 (3)H21A—C21—H21B108.0
C7—C8—H8A109.4C23—C22—C21108.0 (3)
C9—C8—H8A109.4C23—C22—C24107.3 (3)
C7—C8—H8B109.4C21—C22—C24107.2 (3)
C9—C8—H8B109.4C23—C22—C9110.7 (3)
H8A—C8—H8B108.0C21—C22—C9111.5 (3)
C10—C9—C14107.4 (3)C24—C22—C9112.0 (3)
C10—C9—C8107.2 (3)C22—C23—C17110.7 (4)
C14—C9—C8107.3 (3)C22—C23—H23A109.5
C10—C9—C22111.5 (3)C17—C23—H23A109.5
C14—C9—C22111.8 (3)C22—C23—H23B109.5
C8—C9—C22111.4 (3)C17—C23—H23B109.5
C9—C10—C5111.8 (3)H23A—C23—H23B108.1
C9—C10—H10A109.3C19—C24—C22111.1 (3)
C5—C10—H10A109.3C19—C24—H24A109.4
C9—C10—H10B109.3C22—C24—H24A109.4
C5—C10—H10B109.3C19—C24—H24B109.4
H10A—C10—H10B107.9C22—C24—H24B109.4
C5—C11—C12108.9 (3)H24A—C24—H24B108.0
C5—C11—H11A109.9N7—C25—Se1178.6 (6)
N5i—Cd1—N1—C1150.7 (4)C14—C12—C13—C760.3 (4)
N5ii—Cd1—N1—C129.3 (4)C6—C7—C13—C1260.3 (5)
O1—Cd1—N1—C160.8 (4)C8—C7—C13—C1259.9 (5)
O1iii—Cd1—N1—C1119.2 (4)C13—C12—C14—C961.2 (4)
N5i—Cd1—N1—N237.1 (4)C11—C12—C14—C960.0 (5)
N5ii—Cd1—N1—N2142.9 (4)C10—C9—C14—C1257.2 (4)
O1—Cd1—N1—N2127.1 (3)C8—C9—C14—C1257.8 (4)
O1iii—Cd1—N1—N252.9 (3)C22—C9—C14—C12179.8 (3)
C1—N1—N2—C20.8 (5)C4—N6—C15—C164.0 (6)
Cd1—N1—N2—C2174.2 (3)C3—N6—C15—C16177.8 (4)
C3—N4—N5—C40.1 (5)C4—N6—C15—C21123.8 (4)
C3—N4—N5—Cd1iv173.6 (3)C3—N6—C15—C2158.0 (5)
N2—N1—C1—N30.4 (5)C4—N6—C15—C20116.1 (5)
Cd1—N1—C1—N3173.9 (3)C3—N6—C15—C2062.1 (5)
C2—N3—C1—N10.1 (5)N6—C15—C16—C17179.5 (3)
C5—N3—C1—N1178.4 (4)C21—C15—C16—C1760.5 (4)
N1—N2—C2—N30.8 (6)C20—C15—C16—C1760.8 (5)
C1—N3—C2—N20.6 (5)C15—C16—C17—C1860.4 (5)
C5—N3—C2—N2178.8 (4)C15—C16—C17—C2360.2 (5)
N5—N4—C3—N60.1 (5)C16—C17—C18—C1961.2 (5)
C4—N6—C3—N40.0 (5)C23—C17—C18—C1960.5 (5)
C15—N6—C3—N4178.5 (4)C17—C18—C19—C2459.6 (5)
N4—N5—C4—N60.0 (5)C17—C18—C19—C2061.1 (5)
Cd1iv—N5—C4—N6173.1 (3)N6—C15—C20—C19178.9 (3)
C3—N6—C4—N50.0 (5)C16—C15—C20—C1961.4 (4)
C15—N6—C4—N5178.5 (4)C21—C15—C20—C1959.7 (4)
C1—N3—C5—C1143.0 (6)C18—C19—C20—C1561.0 (5)
C2—N3—C5—C11139.1 (5)C24—C19—C20—C1560.5 (5)
C1—N3—C5—C6163.3 (4)N6—C15—C21—C22179.6 (3)
C2—N3—C5—C618.8 (6)C16—C15—C21—C2261.0 (4)
C1—N3—C5—C1076.7 (5)C20—C15—C21—C2260.1 (4)
C2—N3—C5—C10101.2 (5)C15—C21—C22—C2357.6 (4)
N3—C5—C6—C7179.8 (3)C15—C21—C22—C2457.7 (4)
C11—C5—C6—C759.8 (4)C15—C21—C22—C9179.4 (3)
C10—C5—C6—C760.2 (4)C10—C9—C22—C23166.6 (3)
C5—C6—C7—C1359.9 (5)C14—C9—C22—C2346.4 (4)
C5—C6—C7—C861.0 (4)C8—C9—C22—C2373.6 (4)
C6—C7—C8—C961.2 (4)C10—C9—C22—C2173.2 (4)
C13—C7—C8—C959.6 (4)C14—C9—C22—C21166.6 (3)
C7—C8—C9—C1058.4 (4)C8—C9—C22—C2146.6 (4)
C7—C8—C9—C1456.7 (4)C10—C9—C22—C2446.9 (4)
C7—C8—C9—C22179.3 (3)C14—C9—C22—C2473.3 (4)
C14—C9—C10—C557.2 (4)C8—C9—C22—C24166.7 (3)
C8—C9—C10—C557.8 (4)C21—C22—C23—C1756.4 (4)
C22—C9—C10—C5179.9 (3)C24—C22—C23—C1758.9 (4)
N3—C5—C10—C9179.5 (3)C9—C22—C23—C17178.7 (3)
C11—C5—C10—C960.0 (4)C18—C17—C23—C2261.8 (5)
C6—C5—C10—C959.9 (4)C16—C17—C23—C2259.5 (5)
N3—C5—C11—C12179.1 (3)C18—C19—C24—C2258.8 (5)
C6—C5—C11—C1260.1 (5)C20—C19—C24—C2261.7 (5)
C10—C5—C11—C1259.6 (4)C23—C22—C24—C1957.1 (4)
C5—C11—C12—C1361.2 (5)C21—C22—C24—C1958.7 (4)
C5—C11—C12—C1460.0 (5)C9—C22—C24—C19178.8 (3)
C11—C12—C13—C760.9 (5)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x1, y+1/2, z1/2; (iii) x, y+1, z; (iv) x+1, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1W···O20.851.862.703 (4)170
O1—H2W···N2v0.852.082.909 (4)163
O2—H3W···Se1v0.852.473.321 (2)174
O2—H4W···N70.851.992.821 (6)166
C1—H1···N4ii0.942.443.109 (5)128
C2—H2···O2vi0.942.643.438 (5)143
C3—H3···Se10.942.863.646 (4)142
Symmetry codes: (ii) x1, y+1/2, z1/2; (v) x1, y, z; (vi) x+1, y, z.
 

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