The title compound, (C
3H
12N
2)
2[Cu(H
2O)
6][V
10O
28]·7H
2O, contains [V
10O
28]
6− polyanions, [Cu(H
2O)
6]
2+ cations, H
3NCH
2CH
2CH
2NH
32+ cations and non-coordinated water molecules. A variety of O—H
O and N—H
O hydrogen bonds generate a three-dimensional network. The asymmetric unit contains two half-anions; each anion is centrosymmetric.
Supporting information
CCDC reference: 298454
Key indicators
- Single-crystal X-ray study
- T = 253 K
- Mean (C-C) = 0.003 Å
- R factor = 0.028
- wR factor = 0.079
- Data-to-parameter ratio = 13.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.79 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) V2 - O8_a .. 5.71 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) V8 - O28 .. 6.47 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.32
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1C .. O13 .. 2.64 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 25
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 9
H2 O
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate hepatahydrate
top
Crystal data top
(C3H12N2)2[Cu(H2O)6][V10O28]·7H2O | Z = 2 |
Mr = 1407.44 | F(000) = 1402 |
Triclinic, P1 | Dx = 2.294 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.351 (2) Å | Cell parameters from 5958 reflections |
b = 11.125 (2) Å | θ = 2.1–28.2° |
c = 18.536 (4) Å | µ = 2.82 mm−1 |
α = 92.62 (3)° | T = 253 K |
β = 103.14 (3)° | Block, green |
γ = 100.17 (3)° | 0.20 × 0.15 × 0.12 mm |
V = 2037.7 (8) Å3 | |
Data collection top
Bruker SMART CCD diffractometer | 9825 independent reflections |
Radiation source: fine-focus sealed tube | 8442 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
φ and ω scans | θmax = 28.2°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.605, Tmax = 0.710 | k = −14→14 |
24545 measured reflections | l = −24→24 |
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)] = 0.028 | Hydrogen site location: difmap and geom |
wR(F2) = 0.079 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0587P)2 + 0.0005P] where P = (Fo2 + 2Fc2)/3 |
9825 reflections | (Δ/σ)max = 0.002 |
713 parameters | Δρmax = 0.53 e Å−3 |
105 restraints | Δρmin = −1.81 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Cu1 | 0.507057 (16) | 0.507364 (15) | 0.247932 (9) | 0.01860 (8) | |
V1 | 0.73850 (3) | 0.24931 (2) | 0.447561 (15) | 0.02029 (9) | |
V2 | 0.84080 (3) | 0.32942 (2) | 0.615366 (15) | 0.01924 (9) | |
V3 | 0.94694 (2) | 0.45715 (2) | 0.410571 (13) | 0.01532 (8) | |
V4 | 1.25437 (3) | 0.48242 (2) | 0.491942 (14) | 0.01709 (9) | |
V5 | 1.04346 (3) | 0.27136 (2) | 0.524555 (15) | 0.01798 (9) | |
V6 | 0.25128 (3) | 0.75881 (2) | 0.056468 (15) | 0.01931 (9) | |
V7 | −0.05545 (2) | 0.46338 (2) | −0.089997 (13) | 0.01396 (8) | |
V8 | 0.14378 (3) | 0.68730 (2) | −0.112879 (15) | 0.01895 (9) | |
V9 | 0.25503 (2) | 0.49755 (2) | −0.011289 (14) | 0.01600 (9) | |
V10 | 0.05585 (3) | 0.27266 (2) | 0.016254 (15) | 0.01691 (9) | |
O1 | 0.62421 (13) | 0.14580 (12) | 0.39618 (7) | 0.0325 (3) | |
OW1 | 0.39773 (14) | 0.64337 (14) | 0.24572 (8) | 0.0362 (3) | |
HW1 | 0.3227 (13) | 0.6423 (18) | 0.2171 (10) | 0.037 (6)* | |
HW1A | 0.421 (2) | 0.7120 (13) | 0.2683 (13) | 0.086 (10)* | |
O2 | 0.81543 (13) | 0.28375 (12) | 0.69246 (7) | 0.0300 (3) | |
OW2 | 0.63070 (15) | 0.37673 (14) | 0.24849 (8) | 0.0394 (4) | |
HW2A | 0.661 (3) | 0.356 (3) | 0.2130 (12) | 0.110 (12)* | |
HW2 | 0.6900 (17) | 0.3720 (19) | 0.2873 (8) | 0.037 (6)* | |
O3 | 1.15152 (12) | 0.18229 (11) | 0.52983 (7) | 0.0263 (3) | |
OW3 | 0.55378 (13) | 0.55677 (13) | 0.14865 (7) | 0.0302 (3) | |
HW3A | 0.4990 (17) | 0.5904 (17) | 0.1178 (10) | 0.032 (6)* | |
HW3 | 0.589 (3) | 0.513 (2) | 0.1234 (14) | 0.081 (10)* | |
O4 | 1.35946 (12) | 0.39046 (11) | 0.49829 (7) | 0.0249 (3) | |
OW4 | 0.68183 (12) | 0.63821 (12) | 0.30521 (7) | 0.0261 (3) | |
HW4A | 0.7215 (19) | 0.6160 (16) | 0.3458 (7) | 0.035 (6)* | |
HW4 | 0.668 (2) | 0.7082 (11) | 0.3126 (11) | 0.048 (7)* | |
O5 | 0.90959 (10) | 0.40995 (10) | 0.51519 (6) | 0.0162 (2) | |
OW5 | 0.45833 (13) | 0.45664 (13) | 0.34598 (7) | 0.0268 (3) | |
HW5A | 0.5095 (19) | 0.4261 (19) | 0.3801 (10) | 0.040 (6)* | |
HW5 | 0.418 (3) | 0.500 (2) | 0.3689 (14) | 0.077 (10)* | |
O6 | 0.81606 (11) | 0.33990 (10) | 0.37050 (6) | 0.0208 (2) | |
OW6 | 0.33499 (12) | 0.37704 (12) | 0.19219 (7) | 0.0247 (3) | |
HW6A | 0.2880 (18) | 0.3919 (17) | 0.1516 (7) | 0.029 (5)* | |
HW6 | 0.348 (3) | 0.3064 (12) | 0.1847 (14) | 0.062 (8)* | |
O7 | 1.16692 (10) | 0.42672 (10) | 0.57352 (6) | 0.0164 (2) | |
OW7 | 0.54041 (14) | 0.80520 (13) | −0.02948 (9) | 0.0394 (3) | |
H7A | 0.4630 (11) | 0.783 (2) | −0.0283 (14) | 0.062 (8)* | |
H7 | 0.576 (2) | 0.7474 (17) | −0.0233 (17) | 0.085 (11)* | |
O8 | 1.00037 (11) | 0.52455 (10) | 0.34045 (6) | 0.0201 (2) | |
OW8 | 0.43958 (14) | 0.16397 (14) | 0.53259 (9) | 0.0411 (3) | |
H8A | 0.5199 (10) | 0.171 (2) | 0.5308 (14) | 0.059 (8)* | |
H8 | 0.420 (3) | 0.2323 (15) | 0.528 (2) | 0.128 (15)* | |
O9 | 1.35138 (11) | 0.61691 (10) | 0.55042 (6) | 0.0201 (2) | |
OW9 | 0.38688 (17) | 0.15083 (14) | 0.16474 (9) | 0.0424 (4) | |
H9A | 0.3190 (17) | 0.0997 (19) | 0.1617 (13) | 0.077 (9)* | |
H9 | 0.398 (2) | 0.153 (2) | 0.1231 (7) | 0.067 (9)* | |
O10 | 1.26017 (11) | 0.54659 (10) | 0.40279 (6) | 0.0203 (2) | |
OW10 | −0.12799 (16) | −0.02705 (13) | −0.14543 (8) | 0.0371 (3) | |
H10A | −0.122 (3) | 0.0247 (17) | −0.1126 (11) | 0.091 (11)* | |
H10 | −0.099 (2) | −0.0836 (14) | −0.1268 (11) | 0.051 (7)* | |
O11 | 0.89035 (11) | 0.17946 (10) | 0.46197 (6) | 0.0215 (2) | |
OW11 | 0.92060 (19) | 0.00011 (15) | 0.36414 (10) | 0.0529 (4) | |
H11A | 0.885 (3) | −0.0632 (12) | 0.3769 (15) | 0.077 (10)* | |
H11 | 0.901 (3) | 0.0538 (15) | 0.3879 (14) | 0.086 (11)* | |
O12 | 1.08229 (11) | 0.36480 (10) | 0.43845 (6) | 0.0172 (2) | |
OW12 | 0.5765 (2) | 0.84410 (16) | 0.32161 (10) | 0.0543 (4) | |
H12A | 0.585 (4) | 0.863 (3) | 0.3649 (6) | 0.109 (14)* | |
H12 | 0.591 (3) | 0.9078 (14) | 0.3037 (13) | 0.069 (9)* | |
O13 | 0.98414 (11) | 0.24860 (10) | 0.60770 (6) | 0.0206 (2) | |
OW13 | 0.5991 (2) | 0.04561 (16) | 0.23666 (10) | 0.0593 (4) | |
H13A | 0.5371 (17) | 0.080 (2) | 0.2263 (16) | 0.097 (12)* | |
H13 | 0.6593 (17) | 0.0880 (19) | 0.2662 (12) | 0.074 (10)* | |
O14 | 0.72198 (11) | 0.22051 (10) | 0.54372 (6) | 0.0213 (2) | |
O15 | 0.16851 (12) | 0.19023 (11) | 0.01731 (7) | 0.0256 (3) | |
O16 | 0.17107 (13) | 0.73950 (11) | −0.18860 (7) | 0.0291 (3) | |
O17 | −0.09494 (11) | 0.17913 (10) | −0.04646 (6) | 0.0201 (2) | |
O18 | 0.36438 (12) | 0.86336 (11) | 0.10787 (7) | 0.0314 (3) | |
O19 | −0.17957 (11) | 0.34289 (10) | −0.13134 (6) | 0.0189 (2) | |
O20 | 0.36424 (11) | 0.41002 (10) | −0.00808 (7) | 0.0228 (2) | |
O21 | −0.08613 (10) | 0.40435 (9) | 0.01380 (5) | 0.0148 (2) | |
O22 | 0.17311 (10) | 0.42933 (9) | 0.06961 (6) | 0.0152 (2) | |
O23 | −0.00626 (11) | 0.53888 (10) | −0.15901 (6) | 0.0189 (2) | |
O24 | 0.26323 (11) | 0.79347 (10) | −0.03960 (6) | 0.0200 (2) | |
O25 | 0.34844 (11) | 0.63047 (10) | 0.04986 (6) | 0.0191 (2) | |
O26 | 0.08739 (10) | 0.37592 (9) | −0.06618 (6) | 0.0152 (2) | |
O27 | 0.00026 (11) | 0.23902 (10) | 0.10095 (6) | 0.0197 (2) | |
O28 | 0.25577 (11) | 0.56861 (10) | −0.09873 (6) | 0.0191 (2) | |
N101 | 0.2055 (2) | 0.01177 (15) | 0.41814 (10) | 0.0432 (4) | |
H1C | 0.220 (2) | −0.0602 (11) | 0.4335 (11) | 0.043 (6)* | |
H1D | 0.1168 (10) | 0.009 (2) | 0.4044 (13) | 0.067 (9)* | |
H1E | 0.250 (2) | 0.0624 (18) | 0.4577 (9) | 0.070 (8)* | |
N301 | 0.14397 (17) | 0.33193 (15) | 0.28628 (9) | 0.0290 (3) | |
H3C | 0.0686 (15) | 0.352 (2) | 0.2608 (11) | 0.045 (6)* | |
H3D | 0.204 (2) | 0.351 (2) | 0.2595 (13) | 0.065 (8)* | |
H3E | 0.170 (2) | 0.3797 (17) | 0.3282 (8) | 0.042 (6)* | |
N401 | 0.66343 (18) | 0.98385 (15) | 0.09662 (11) | 0.0395 (4) | |
H4C | 0.687 (2) | 1.0526 (13) | 0.0762 (11) | 0.053 (7)* | |
H4D | 0.6177 (19) | 0.9931 (19) | 0.1308 (9) | 0.050 (7)* | |
H4E | 0.622 (2) | 0.9290 (17) | 0.0587 (10) | 0.070 (8)* | |
N601 | 0.88151 (17) | 0.66528 (15) | 0.21742 (9) | 0.0294 (3) | |
H6C | 0.9542 (14) | 0.6421 (19) | 0.2427 (11) | 0.040 (6)* | |
H6D | 0.816 (2) | 0.649 (2) | 0.2407 (14) | 0.066 (8)* | |
H6E | 0.862 (2) | 0.6187 (17) | 0.1754 (8) | 0.043 (6)* | |
C1 | 0.2677 (2) | 0.04157 (17) | 0.35450 (12) | 0.0398 (5) | |
H1A | 0.2173 | −0.0123 | 0.3108 | 0.048* | |
H1B | 0.3596 | 0.0272 | 0.3662 | 0.048* | |
C2 | 0.26924 (19) | 0.17390 (16) | 0.33745 (11) | 0.0346 (4) | |
H2A | 0.3066 | 0.2264 | 0.3834 | 0.042* | |
H2B | 0.3290 | 0.1946 | 0.3045 | 0.042* | |
C3 | 0.13226 (19) | 0.20131 (16) | 0.30187 (10) | 0.0322 (4) | |
H3A | 0.0936 | 0.1493 | 0.2558 | 0.039* | |
H3B | 0.0722 | 0.1833 | 0.3349 | 0.039* | |
C4 | 0.79540 (19) | 0.95429 (16) | 0.13511 (11) | 0.0359 (4) | |
H4A | 0.8377 | 1.0133 | 0.1778 | 0.043* | |
H4B | 0.8552 | 0.9593 | 0.1015 | 0.043* | |
C5 | 0.77358 (18) | 0.82740 (16) | 0.16017 (11) | 0.0308 (4) | |
H5A | 0.7364 | 0.7685 | 0.1170 | 0.037* | |
H5B | 0.7084 | 0.8212 | 0.1907 | 0.037* | |
C6 | 0.90388 (18) | 0.79617 (17) | 0.20427 (10) | 0.0324 (4) | |
H6A | 0.9737 | 0.8137 | 0.1770 | 0.039* | |
H6B | 0.9340 | 0.8460 | 0.2515 | 0.039* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.01615 (12) | 0.02568 (13) | 0.01415 (12) | 0.00619 (8) | 0.00203 (8) | 0.00328 (8) |
V1 | 0.01902 (15) | 0.02064 (15) | 0.01920 (15) | 0.00255 (10) | 0.00150 (11) | 0.00157 (11) |
V2 | 0.01999 (15) | 0.02317 (15) | 0.01620 (14) | 0.00618 (10) | 0.00530 (10) | 0.00572 (10) |
V3 | 0.01529 (14) | 0.01979 (14) | 0.01130 (14) | 0.00613 (10) | 0.00186 (10) | 0.00183 (10) |
V4 | 0.01504 (14) | 0.02144 (14) | 0.01684 (14) | 0.00784 (10) | 0.00413 (10) | 0.00435 (10) |
V5 | 0.01748 (14) | 0.01800 (14) | 0.02008 (15) | 0.00739 (10) | 0.00430 (10) | 0.00393 (10) |
V6 | 0.01758 (15) | 0.01806 (14) | 0.01978 (15) | 0.00013 (10) | 0.00210 (11) | 0.00048 (10) |
V7 | 0.01345 (14) | 0.01715 (14) | 0.01098 (13) | 0.00381 (10) | 0.00158 (9) | 0.00150 (10) |
V8 | 0.02034 (15) | 0.02046 (15) | 0.01700 (15) | 0.00303 (10) | 0.00636 (10) | 0.00549 (10) |
V9 | 0.01286 (14) | 0.01843 (14) | 0.01784 (14) | 0.00485 (10) | 0.00431 (10) | 0.00273 (10) |
V10 | 0.01562 (14) | 0.01604 (14) | 0.02011 (15) | 0.00541 (10) | 0.00423 (10) | 0.00344 (10) |
O1 | 0.0270 (7) | 0.0298 (7) | 0.0339 (7) | −0.0019 (5) | 0.0003 (5) | −0.0038 (5) |
OW1 | 0.0321 (8) | 0.0438 (8) | 0.0328 (7) | 0.0223 (6) | −0.0029 (6) | −0.0007 (6) |
O2 | 0.0317 (7) | 0.0401 (7) | 0.0237 (6) | 0.0129 (5) | 0.0111 (5) | 0.0141 (5) |
OW2 | 0.0368 (8) | 0.0528 (9) | 0.0301 (8) | 0.0277 (7) | −0.0024 (6) | −0.0027 (7) |
O3 | 0.0258 (6) | 0.0247 (6) | 0.0325 (7) | 0.0131 (5) | 0.0082 (5) | 0.0066 (5) |
OW3 | 0.0281 (7) | 0.0469 (8) | 0.0174 (6) | 0.0104 (6) | 0.0064 (5) | 0.0059 (6) |
O4 | 0.0212 (6) | 0.0280 (6) | 0.0293 (6) | 0.0123 (5) | 0.0072 (5) | 0.0060 (5) |
OW4 | 0.0246 (6) | 0.0318 (7) | 0.0189 (6) | 0.0056 (5) | −0.0012 (5) | 0.0039 (5) |
O5 | 0.0163 (5) | 0.0183 (5) | 0.0150 (5) | 0.0062 (4) | 0.0034 (4) | 0.0030 (4) |
OW5 | 0.0268 (6) | 0.0392 (7) | 0.0166 (6) | 0.0119 (5) | 0.0047 (5) | 0.0064 (5) |
O6 | 0.0209 (6) | 0.0243 (6) | 0.0154 (5) | 0.0049 (4) | 0.0007 (4) | −0.0005 (4) |
OW6 | 0.0241 (6) | 0.0283 (6) | 0.0184 (6) | 0.0052 (5) | −0.0020 (5) | 0.0031 (5) |
O7 | 0.0155 (5) | 0.0196 (5) | 0.0146 (5) | 0.0065 (4) | 0.0016 (4) | 0.0040 (4) |
OW7 | 0.0235 (7) | 0.0384 (8) | 0.0619 (10) | 0.0126 (6) | 0.0141 (7) | 0.0165 (7) |
O8 | 0.0213 (6) | 0.0265 (6) | 0.0143 (5) | 0.0092 (4) | 0.0040 (4) | 0.0045 (4) |
OW8 | 0.0301 (8) | 0.0430 (8) | 0.0552 (9) | 0.0129 (6) | 0.0145 (7) | 0.0123 (7) |
O9 | 0.0156 (5) | 0.0230 (5) | 0.0213 (6) | 0.0055 (4) | 0.0019 (4) | 0.0036 (4) |
OW9 | 0.0456 (9) | 0.0351 (8) | 0.0452 (9) | 0.0086 (7) | 0.0079 (7) | 0.0015 (7) |
O10 | 0.0186 (5) | 0.0271 (6) | 0.0184 (5) | 0.0088 (4) | 0.0069 (4) | 0.0051 (4) |
OW10 | 0.0502 (9) | 0.0289 (7) | 0.0342 (7) | 0.0108 (6) | 0.0119 (6) | 0.0034 (6) |
O11 | 0.0216 (6) | 0.0185 (5) | 0.0237 (6) | 0.0054 (4) | 0.0030 (5) | 0.0000 (4) |
OW11 | 0.0827 (12) | 0.0302 (8) | 0.0547 (10) | 0.0064 (8) | 0.0386 (9) | 0.0017 (7) |
O12 | 0.0185 (5) | 0.0198 (5) | 0.0149 (5) | 0.0080 (4) | 0.0041 (4) | 0.0013 (4) |
OW12 | 0.0807 (13) | 0.0405 (9) | 0.0433 (10) | 0.0205 (9) | 0.0115 (9) | 0.0022 (8) |
O13 | 0.0209 (6) | 0.0223 (6) | 0.0201 (6) | 0.0077 (4) | 0.0041 (4) | 0.0077 (4) |
OW13 | 0.0730 (13) | 0.0544 (10) | 0.0473 (10) | 0.0196 (10) | 0.0028 (9) | 0.0004 (8) |
O14 | 0.0191 (5) | 0.0219 (6) | 0.0235 (6) | 0.0043 (4) | 0.0053 (4) | 0.0060 (4) |
O15 | 0.0243 (6) | 0.0244 (6) | 0.0319 (6) | 0.0121 (5) | 0.0080 (5) | 0.0064 (5) |
O16 | 0.0348 (7) | 0.0323 (7) | 0.0253 (6) | 0.0089 (5) | 0.0141 (5) | 0.0122 (5) |
O17 | 0.0201 (5) | 0.0170 (5) | 0.0220 (6) | 0.0032 (4) | 0.0031 (4) | −0.0003 (4) |
O18 | 0.0247 (6) | 0.0264 (6) | 0.0359 (7) | −0.0032 (5) | 0.0005 (5) | −0.0052 (5) |
O19 | 0.0187 (5) | 0.0213 (5) | 0.0145 (5) | 0.0030 (4) | 0.0006 (4) | −0.0014 (4) |
O20 | 0.0186 (6) | 0.0257 (6) | 0.0273 (6) | 0.0095 (4) | 0.0075 (5) | 0.0048 (5) |
O21 | 0.0137 (5) | 0.0164 (5) | 0.0143 (5) | 0.0033 (4) | 0.0025 (4) | 0.0025 (4) |
O22 | 0.0137 (5) | 0.0175 (5) | 0.0143 (5) | 0.0047 (4) | 0.0015 (4) | 0.0023 (4) |
O23 | 0.0198 (5) | 0.0240 (6) | 0.0138 (5) | 0.0060 (4) | 0.0044 (4) | 0.0039 (4) |
O24 | 0.0177 (5) | 0.0190 (5) | 0.0233 (6) | 0.0015 (4) | 0.0060 (4) | 0.0053 (4) |
O25 | 0.0140 (5) | 0.0212 (5) | 0.0208 (5) | 0.0026 (4) | 0.0020 (4) | 0.0017 (4) |
O26 | 0.0151 (5) | 0.0175 (5) | 0.0136 (5) | 0.0055 (4) | 0.0032 (4) | 0.0013 (4) |
O27 | 0.0201 (6) | 0.0201 (5) | 0.0201 (6) | 0.0060 (4) | 0.0045 (4) | 0.0067 (4) |
O28 | 0.0184 (5) | 0.0231 (5) | 0.0189 (5) | 0.0064 (4) | 0.0080 (4) | 0.0049 (4) |
N101 | 0.0717 (14) | 0.0233 (8) | 0.0365 (10) | 0.0120 (8) | 0.0137 (10) | 0.0074 (7) |
N301 | 0.0359 (9) | 0.0319 (8) | 0.0216 (8) | 0.0137 (7) | 0.0058 (7) | 0.0032 (6) |
N401 | 0.0386 (10) | 0.0284 (8) | 0.0531 (12) | 0.0078 (7) | 0.0103 (9) | 0.0193 (8) |
N601 | 0.0345 (9) | 0.0371 (9) | 0.0200 (7) | 0.0187 (7) | 0.0040 (6) | 0.0035 (6) |
C1 | 0.0489 (12) | 0.0316 (10) | 0.0436 (11) | 0.0146 (9) | 0.0145 (9) | 0.0070 (8) |
C2 | 0.0355 (10) | 0.0284 (9) | 0.0393 (10) | 0.0049 (7) | 0.0074 (8) | 0.0104 (8) |
C3 | 0.0354 (10) | 0.0284 (9) | 0.0323 (10) | 0.0045 (7) | 0.0078 (8) | 0.0040 (7) |
C4 | 0.0338 (10) | 0.0274 (9) | 0.0450 (11) | 0.0040 (7) | 0.0067 (8) | 0.0080 (8) |
C5 | 0.0317 (9) | 0.0265 (9) | 0.0347 (10) | 0.0069 (7) | 0.0063 (8) | 0.0091 (7) |
C6 | 0.0319 (10) | 0.0331 (9) | 0.0296 (9) | 0.0047 (7) | 0.0037 (8) | 0.0014 (7) |
Geometric parameters (Å, º) top
Cu1—OW1 | 2.0399 (14) | OW2—HW2 | 0.84 (2) |
Cu1—OW5 | 2.0702 (13) | OW3—HW3A | 0.86 (2) |
Cu1—OW3 | 2.0798 (13) | OW3—HW3 | 0.84 (2) |
Cu1—OW2 | 2.0983 (15) | OW4—HW4A | 0.84 (2) |
Cu1—OW6 | 2.1110 (15) | OW4—HW4 | 0.83 (2) |
Cu1—OW4 | 2.1388 (15) | O5—V3i | 2.0963 (14) |
V1—O1 | 1.5933 (14) | O5—V4i | 2.2276 (12) |
V1—O11 | 1.8454 (12) | OW5—HW5A | 0.85 (2) |
V1—O14 | 1.8656 (12) | OW5—HW5 | 0.85 (2) |
V1—O9i | 1.8926 (12) | OW6—HW6A | 0.84 (2) |
V1—O6 | 2.0170 (13) | OW6—HW6 | 0.83 (2) |
V1—O5 | 2.3600 (15) | O7—V3i | 1.9510 (12) |
V2—O2 | 1.5997 (12) | OW7—H7A | 0.80 (2) |
V2—O14 | 1.8243 (14) | OW7—H7 | 0.80 (2) |
V2—O10i | 1.8709 (12) | O8—V2i | 2.0823 (15) |
V2—O13 | 1.8935 (12) | OW8—H8A | 0.83 (2) |
V2—O8i | 2.0823 (15) | OW8—H8 | 0.82 (2) |
V2—O5 | 2.2990 (12) | O9—V1i | 1.8926 (12) |
V3—O8 | 1.6813 (12) | OW9—H9A | 0.81 (2) |
V3—O6 | 1.7083 (13) | OW9—H9 | 0.81 (2) |
V3—O12 | 1.8744 (12) | O10—V2i | 1.8709 (12) |
V3—O7i | 1.9510 (12) | OW10—H10A | 0.80 (2) |
V3—O5i | 2.0963 (14) | OW10—H10 | 0.80 (2) |
V3—O5 | 2.1325 (11) | OW11—H11A | 0.81 (2) |
V4—O4 | 1.6093 (12) | OW11—H11 | 0.81 (2) |
V4—O9 | 1.8023 (14) | OW12—H12A | 0.80 (2) |
V4—O10 | 1.8390 (12) | OW12—H12 | 0.80 (2) |
V4—O7 | 1.9998 (12) | OW13—H13A | 0.80 (2) |
V4—O12 | 2.0306 (14) | OW13—H13 | 0.80 (2) |
V4—O5i | 2.2276 (12) | O17—V6ii | 1.8439 (12) |
V5—O3 | 1.6104 (12) | O19—V6ii | 2.0181 (13) |
V5—O13 | 1.7965 (12) | O21—V7ii | 2.1013 (14) |
V5—O11 | 1.8401 (14) | O21—V9ii | 2.2117 (11) |
V5—O7 | 1.9984 (14) | O21—V8ii | 2.2855 (12) |
V5—O12 | 2.0213 (12) | O21—V6ii | 2.3641 (15) |
V5—O5 | 2.2355 (12) | O22—V7ii | 1.9319 (11) |
V6—O18 | 1.5943 (14) | O27—V8ii | 1.8732 (12) |
V6—O17ii | 1.8439 (12) | N101—C1 | 1.491 (3) |
V6—O24 | 1.8657 (12) | N101—H1C | 0.89 (2) |
V6—O25 | 1.9007 (12) | N101—H1D | 0.89 (2) |
V6—O19ii | 2.0181 (13) | N101—H1E | 0.89 (2) |
V6—O21ii | 2.3641 (15) | N301—C3 | 1.484 (2) |
V7—O23 | 1.6865 (12) | N301—H3C | 0.89 (2) |
V7—O19 | 1.6985 (13) | N301—H3D | 0.88 (2) |
V7—O26 | 1.8917 (12) | N301—H3E | 0.88 (2) |
V7—O22ii | 1.9319 (11) | N401—C4 | 1.490 (2) |
V7—O21ii | 2.1013 (14) | N401—H4C | 0.89 (2) |
V7—O21 | 2.1338 (11) | N401—H4D | 0.89 (2) |
V8—O16 | 1.6075 (12) | N401—H4E | 0.89 (2) |
V8—O24 | 1.8283 (14) | N601—C6 | 1.474 (2) |
V8—O27ii | 1.8732 (12) | N601—H6C | 0.88 (2) |
V8—O28 | 1.8949 (12) | N601—H6D | 0.88 (2) |
V8—O23 | 2.0570 (14) | N601—H6E | 0.88 (2) |
V8—O21ii | 2.2855 (12) | C1—C2 | 1.518 (2) |
V9—O20 | 1.6105 (12) | C1—H1A | 0.9700 |
V9—O25 | 1.8027 (13) | C1—H1B | 0.9700 |
V9—O28 | 1.8365 (12) | C2—C3 | 1.512 (3) |
V9—O22 | 1.9996 (12) | C2—H2A | 0.9700 |
V9—O26 | 2.0296 (14) | C2—H2B | 0.9700 |
V9—O21ii | 2.2117 (11) | C3—H3A | 0.9700 |
V10—O15 | 1.6032 (12) | C3—H3B | 0.9700 |
V10—O27 | 1.8232 (12) | C4—C5 | 1.502 (2) |
V10—O17 | 1.8333 (14) | C4—H4A | 0.9700 |
V10—O26 | 2.0041 (12) | C4—H4B | 0.9700 |
V10—O22 | 2.0097 (13) | C5—C6 | 1.516 (2) |
V10—O21 | 2.2461 (12) | C5—H5A | 0.9700 |
OW1—HW1 | 0.83 (2) | C5—H5B | 0.9700 |
OW1—HW1A | 0.82 (2) | C6—H6A | 0.9700 |
OW2—HW2A | 0.83 (2) | C6—H6B | 0.9700 |
| | | |
OW1—Cu1—OW5 | 90.00 (6) | O15—V10—O26 | 99.82 (6) |
OW1—Cu1—OW3 | 90.00 (6) | O27—V10—O26 | 154.70 (5) |
OW5—Cu1—OW3 | 179.26 (4) | O17—V10—O26 | 90.30 (5) |
OW1—Cu1—OW2 | 175.88 (6) | O15—V10—O22 | 99.90 (6) |
OW5—Cu1—OW2 | 92.83 (6) | O27—V10—O22 | 89.26 (5) |
OW3—Cu1—OW2 | 87.21 (6) | O17—V10—O22 | 155.14 (5) |
OW1—Cu1—OW6 | 92.17 (6) | O26—V10—O22 | 76.23 (5) |
OW5—Cu1—OW6 | 86.81 (6) | O15—V10—O21 | 174.24 (5) |
OW3—Cu1—OW6 | 92.45 (6) | O27—V10—O21 | 80.30 (5) |
OW2—Cu1—OW6 | 90.98 (6) | O17—V10—O21 | 81.23 (5) |
OW1—Cu1—OW4 | 88.18 (6) | O26—V10—O21 | 76.06 (5) |
OW5—Cu1—OW4 | 92.77 (6) | O22—V10—O21 | 75.33 (5) |
OW3—Cu1—OW4 | 87.97 (6) | Cu1—OW1—HW1 | 125.3 (14) |
OW2—Cu1—OW4 | 88.69 (6) | Cu1—OW1—HW1A | 127.9 (15) |
OW6—Cu1—OW4 | 179.45 (4) | HW1—OW1—HW1A | 106.4 (14) |
O1—V1—O11 | 103.16 (6) | Cu1—OW2—HW2A | 125 (2) |
O1—V1—O14 | 103.74 (7) | Cu1—OW2—HW2 | 119.7 (15) |
O11—V1—O14 | 90.62 (6) | HW2A—OW2—HW2 | 106 (3) |
O1—V1—O9i | 102.48 (6) | Cu1—OW3—HW3A | 119.6 (14) |
O11—V1—O9i | 153.42 (5) | Cu1—OW3—HW3 | 123 (2) |
O14—V1—O9i | 90.02 (6) | HW3A—OW3—HW3 | 107 (2) |
O1—V1—O6 | 101.08 (6) | Cu1—OW4—HW4A | 113.2 (13) |
O11—V1—O6 | 84.97 (5) | Cu1—OW4—HW4 | 114.7 (16) |
O14—V1—O6 | 155.15 (5) | HW4A—OW4—HW4 | 108.9 (14) |
O9i—V1—O6 | 83.37 (5) | V3i—O5—V3 | 101.94 (5) |
O1—V1—O5 | 175.55 (6) | V3i—O5—V4i | 93.61 (5) |
O11—V1—O5 | 77.48 (5) | V3—O5—V4i | 93.89 (5) |
O14—V1—O5 | 80.63 (5) | V3i—O5—V5 | 94.25 (5) |
O9i—V1—O5 | 76.42 (5) | V3—O5—V5 | 92.16 (5) |
O6—V1—O5 | 74.54 (5) | V4i—O5—V5 | 168.89 (6) |
O2—V2—O14 | 105.04 (7) | V3i—O5—V2 | 88.56 (4) |
O2—V2—O10i | 103.84 (6) | V3—O5—V2 | 169.48 (6) |
O14—V2—O10i | 93.48 (6) | V4i—O5—V2 | 85.97 (4) |
O2—V2—O13 | 99.10 (6) | V5—O5—V2 | 86.39 (4) |
O14—V2—O13 | 91.31 (6) | V3i—O5—V1 | 171.42 (5) |
O10i—V2—O13 | 154.44 (5) | V3—O5—V1 | 86.64 (5) |
O2—V2—O8i | 97.53 (7) | V4i—O5—V1 | 85.73 (4) |
O14—V2—O8i | 157.28 (5) | V5—O5—V1 | 85.33 (4) |
O10i—V2—O8i | 83.51 (5) | V2—O5—V1 | 82.86 (4) |
O13—V2—O8i | 82.44 (5) | Cu1—OW5—HW5A | 124.3 (15) |
O2—V2—O5 | 171.15 (6) | Cu1—OW5—HW5 | 121.1 (19) |
O14—V2—O5 | 83.17 (5) | HW5A—OW5—HW5 | 105 (2) |
O10i—V2—O5 | 78.56 (5) | V3—O6—V1 | 111.64 (6) |
O13—V2—O5 | 77.10 (5) | Cu1—OW6—HW6A | 119.5 (13) |
O8i—V2—O5 | 74.16 (5) | Cu1—OW6—HW6 | 115.3 (18) |
O8—V3—O6 | 106.46 (6) | HW6A—OW6—HW6 | 105 (2) |
O8—V3—O12 | 98.80 (6) | V3i—O7—V5 | 107.05 (5) |
O6—V3—O12 | 98.50 (6) | V3i—O7—V4 | 107.52 (5) |
O8—V3—O7i | 96.21 (5) | V5—O7—V4 | 101.34 (5) |
O6—V3—O7i | 95.46 (5) | H7A—OW7—H7 | 107.2 (15) |
O12—V3—O7i | 155.66 (5) | V3—O8—V2i | 108.97 (6) |
O8—V3—O5i | 88.26 (6) | H8A—OW8—H8 | 106.4 (15) |
O6—V3—O5i | 165.06 (5) | V4—O9—V1i | 115.33 (6) |
O12—V3—O5i | 81.31 (5) | H9A—OW9—H9 | 105.9 (15) |
O7i—V3—O5i | 80.11 (5) | V4—O10—V2i | 112.61 (6) |
O8—V3—O5 | 166.14 (5) | H10A—OW10—H10 | 107.4 (15) |
O6—V3—O5 | 87.12 (6) | V5—O11—V1 | 115.43 (6) |
O12—V3—O5 | 81.50 (5) | H11A—OW11—H11 | 105.3 (15) |
O7i—V3—O5 | 79.39 (5) | V3—O12—V5 | 107.71 (6) |
O5i—V3—O5 | 78.06 (5) | V3—O12—V4 | 107.65 (5) |
O4—V4—O9 | 103.33 (6) | V5—O12—V4 | 99.50 (5) |
O4—V4—O10 | 102.89 (6) | H12A—OW12—H12 | 105 (3) |
O9—V4—O10 | 96.33 (6) | V5—O13—V2 | 114.51 (6) |
O4—V4—O7 | 98.81 (6) | H13A—OW13—H13 | 109.8 (16) |
O9—V4—O7 | 90.68 (6) | V2—O14—V1 | 113.35 (6) |
O10—V4—O7 | 154.94 (5) | V10—O17—V6ii | 115.41 (6) |
O4—V4—O12 | 99.38 (6) | V7—O19—V6ii | 112.21 (6) |
O9—V4—O12 | 155.15 (5) | V7ii—O21—V7 | 101.74 (5) |
O10—V4—O12 | 88.25 (6) | V7ii—O21—V9ii | 94.20 (5) |
O7—V4—O12 | 75.89 (5) | V7—O21—V9ii | 93.29 (5) |
O4—V4—O5i | 173.00 (5) | V7ii—O21—V10 | 94.08 (5) |
O9—V4—O5i | 81.72 (5) | V7—O21—V10 | 91.94 (5) |
O10—V4—O5i | 81.13 (5) | V9ii—O21—V10 | 169.10 (5) |
O7—V4—O5i | 76.11 (5) | V7ii—O21—V8ii | 88.09 (4) |
O12—V4—O5i | 74.85 (5) | V7—O21—V8ii | 170.12 (5) |
O3—V5—O13 | 102.98 (6) | V9ii—O21—V8ii | 86.88 (4) |
O3—V5—O11 | 103.00 (6) | V10—O21—V8ii | 86.33 (4) |
O13—V5—O11 | 94.96 (6) | V7ii—O21—V6ii | 171.60 (5) |
O3—V5—O7 | 99.62 (6) | V7—O21—V6ii | 86.63 (5) |
O13—V5—O7 | 90.19 (6) | V9ii—O21—V6ii | 86.02 (4) |
O11—V5—O7 | 155.00 (5) | V10—O21—V6ii | 84.75 (4) |
O3—V5—O12 | 99.76 (6) | V8ii—O21—V6ii | 83.53 (4) |
O13—V5—O12 | 155.13 (5) | V7ii—O22—V9 | 106.98 (5) |
O11—V5—O12 | 89.59 (6) | V7ii—O22—V10 | 107.70 (5) |
O7—V5—O12 | 76.13 (5) | V9—O22—V10 | 100.81 (5) |
O3—V5—O5 | 174.23 (5) | V7—O23—V8 | 108.86 (6) |
O13—V5—O5 | 80.71 (5) | V8—O24—V6 | 113.97 (6) |
O11—V5—O5 | 80.93 (5) | V9—O25—V6 | 114.97 (6) |
O7—V5—O5 | 75.78 (5) | V7—O26—V10 | 107.88 (5) |
O12—V5—O5 | 75.88 (5) | V7—O26—V9 | 107.35 (5) |
O18—V6—O17ii | 103.76 (6) | V10—O26—V9 | 99.97 (5) |
O18—V6—O24 | 103.28 (7) | V10—O27—V8ii | 114.00 (6) |
O17ii—V6—O24 | 91.64 (6) | V9—O28—V8 | 111.95 (6) |
O18—V6—O25 | 101.96 (6) | C1—N101—H1C | 110.7 (14) |
O17ii—V6—O25 | 153.35 (5) | C1—N101—H1D | 109.9 (16) |
O24—V6—O25 | 89.18 (6) | H1C—N101—H1D | 109 (2) |
O18—V6—O19ii | 102.74 (6) | C1—N101—H1E | 109.3 (17) |
O17ii—V6—O19ii | 84.52 (5) | H1C—N101—H1E | 101 (2) |
O24—V6—O19ii | 153.87 (5) | H1D—N101—H1E | 116 (2) |
O25—V6—O19ii | 83.12 (5) | C3—N301—H3C | 115.4 (15) |
O18—V6—O21ii | 176.45 (6) | C3—N301—H3D | 110.5 (17) |
O17ii—V6—O21ii | 77.83 (5) | H3C—N301—H3D | 105 (2) |
O24—V6—O21ii | 79.77 (5) | C3—N301—H3E | 110.2 (14) |
O25—V6—O21ii | 76.12 (5) | H3C—N301—H3E | 106 (2) |
O19ii—V6—O21ii | 74.15 (5) | H3D—N301—H3E | 109 (2) |
O23—V7—O19 | 106.69 (6) | C4—N401—H4C | 103.9 (15) |
O23—V7—O26 | 98.22 (6) | C4—N401—H4D | 107.4 (14) |
O19—V7—O26 | 97.61 (5) | H4C—N401—H4D | 113 (2) |
O23—V7—O22ii | 96.52 (5) | C4—N401—H4E | 111.0 (16) |
O19—V7—O22ii | 96.63 (5) | H4C—N401—H4E | 105 (2) |
O26—V7—O22ii | 155.61 (5) | H4D—N401—H4E | 116 (2) |
O23—V7—O21ii | 88.05 (5) | C6—N601—H6C | 113.5 (14) |
O19—V7—O21ii | 165.23 (5) | C6—N601—H6D | 109.5 (18) |
O26—V7—O21ii | 80.77 (5) | H6C—N601—H6D | 110 (2) |
O22ii—V7—O21ii | 80.42 (5) | C6—N601—H6E | 111.0 (14) |
O23—V7—O21 | 166.24 (5) | H6C—N601—H6E | 102.8 (19) |
O19—V7—O21 | 86.98 (6) | H6D—N601—H6E | 110 (2) |
O26—V7—O21 | 81.17 (5) | N101—C1—C2 | 111.72 (16) |
O22ii—V7—O21 | 79.92 (5) | N101—C1—H1A | 109.3 |
O21ii—V7—O21 | 78.26 (5) | C2—C1—H1A | 109.3 |
O16—V8—O24 | 103.98 (6) | N101—C1—H1B | 109.3 |
O16—V8—O27ii | 101.23 (6) | C2—C1—H1B | 109.3 |
O24—V8—O27ii | 91.81 (6) | H1A—C1—H1B | 107.9 |
O16—V8—O28 | 101.34 (6) | C3—C2—C1 | 114.52 (16) |
O24—V8—O28 | 91.45 (5) | C3—C2—H2A | 108.6 |
O27ii—V8—O28 | 155.67 (5) | C1—C2—H2A | 108.6 |
O16—V8—O23 | 98.34 (6) | C3—C2—H2B | 108.6 |
O24—V8—O23 | 157.67 (5) | C1—C2—H2B | 108.6 |
O27ii—V8—O23 | 84.04 (5) | H2A—C2—H2B | 107.6 |
O28—V8—O23 | 83.85 (5) | N301—C3—C2 | 110.68 (15) |
O16—V8—O21ii | 173.33 (6) | N301—C3—H3A | 109.5 |
O24—V8—O21ii | 82.69 (5) | C2—C3—H3A | 109.5 |
O27ii—V8—O21ii | 78.25 (5) | N301—C3—H3B | 109.5 |
O28—V8—O21ii | 78.26 (5) | C2—C3—H3B | 109.5 |
O23—V8—O21ii | 74.99 (5) | H3A—C3—H3B | 108.1 |
O20—V9—O25 | 103.27 (6) | N401—C4—C5 | 109.86 (15) |
O20—V9—O28 | 103.14 (6) | N401—C4—H4A | 109.7 |
O25—V9—O28 | 96.50 (6) | C5—C4—H4A | 109.7 |
O20—V9—O22 | 97.66 (6) | N401—C4—H4B | 109.7 |
O25—V9—O22 | 91.03 (5) | C5—C4—H4B | 109.7 |
O28—V9—O22 | 155.55 (5) | H4A—C4—H4B | 108.2 |
O20—V9—O26 | 98.61 (6) | C4—C5—C6 | 111.86 (15) |
O25—V9—O26 | 155.83 (5) | C4—C5—H5A | 109.2 |
O28—V9—O26 | 88.32 (5) | C6—C5—H5A | 109.2 |
O22—V9—O26 | 75.88 (5) | C4—C5—H5B | 109.2 |
O20—V9—O21ii | 172.35 (5) | C6—C5—H5B | 109.2 |
O25—V9—O21ii | 82.10 (5) | H5A—C5—H5B | 107.9 |
O28—V9—O21ii | 81.42 (5) | N601—C6—C5 | 109.67 (15) |
O22—V9—O21ii | 76.61 (5) | N601—C6—H6A | 109.7 |
O26—V9—O21ii | 75.21 (5) | C5—C6—H6A | 109.7 |
O15—V10—O27 | 103.06 (6) | N601—C6—H6B | 109.7 |
O15—V10—O17 | 102.98 (6) | C5—C6—H6B | 109.7 |
O27—V10—O17 | 94.92 (6) | H6A—C6—H6B | 108.2 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
OW1—HW1···O19ii | 0.83 (2) | 1.95 (2) | 2.756 (3) | 163 (2) |
OW1—HW1A···OW12 | 0.82 (2) | 2.01 (2) | 2.731 (3) | 146 (2) |
OW2—HW2A···O16iii | 0.83 (3) | 2.31 (3) | 2.993 (3) | 140 (2) |
OW2—HW2A···O28iii | 0.83 (3) | 2.58 (3) | 3.293 (3) | 144 (2) |
OW2—HW2···O6 | 0.84 (2) | 1.87 (2) | 2.712 (3) | 173 (2) |
OW3—HW3A···O25 | 0.86 (2) | 1.90 (2) | 2.744 (3) | 167 (2) |
OW3—HW3···O28iii | 0.84 (3) | 2.10 (3) | 2.893 (3) | 156 (1) |
OW3—HW3···O20iii | 0.84 (3) | 2.46 (3) | 2.937 (3) | 117 (1) |
OW4—HW4A···O7i | 0.84 (2) | 1.81 (2) | 2.641 (3) | 170 (2) |
OW4—HW4···OW12 | 0.83 (2) | 1.94 (2) | 2.738 (3) | 162 (2) |
OW5—HW5A···O9i | 0.85 (3) | 1.85 (2) | 2.689 (3) | 168 (2) |
OW5—HW5···O10iv | 0.85 (3) | 2.02 (3) | 2.816 (3) | 157 (2) |
OW6—HW6A···O22 | 0.84 (2) | 1.82 (2) | 2.654 (3) | 174 (2) |
OW6—HW6···OW9 | 0.83 (2) | 1.88 (2) | 2.714 (3) | 176 (3) |
OW7—H7A···O24 | 0.80 (2) | 2.06 (1) | 2.812 (3) | 157 (2) |
OW7—H7···O20iii | 0.80 (2) | 2.03 (2) | 2.805 (3) | 167 (2) |
OW7—H7···O15iii | 0.80 (2) | 2.59 (2) | 2.961 (3) | 110 (1) |
OW8—H8A···O14 | 0.83 (2) | 2.02 (1) | 2.837 (3) | 167 (2) |
OW8—H8···O4iv | 0.82 (2) | 2.03 (2) | 2.844 (3) | 171 (1) |
OW9—H9···OW7iii | 0.81 (2) | 2.03 (2) | 2.816 (3) | 166 (1) |
OW10—H10A···O17 | 0.80 (2) | 2.00 (2) | 2.792 (3) | 167 (2) |
OW10—H10···O27v | 0.80 (2) | 2.18 (2) | 2.962 (3) | 165 (2) |
OW10—H10···O15v | 0.80 (2) | 2.57 (2) | 3.113 (3) | 126 (2) |
OW11—H11A···O3vi | 0.81 (2) | 2.28 (2) | 3.006 (3) | 149 (2) |
OW11—H11···O11 | 0.81 (2) | 1.95 (2) | 2.742 (3) | 167 (3) |
OW12—H12A···OW8vii | 0.80 (2) | 2.00 (2) | 2.750 (3) | 156 (2) |
OW12—H12···OW13viii | 0.80 (2) | 2.02 (2) | 2.804 (3) | 166 (2) |
N101—H1C···O14ix | 0.89 (2) | 2.01 (1) | 2.890 (3) | 170 (2) |
N101—H1C···O13ix | 0.89 (2) | 2.65 (2) | 3.148 (3) | 117 (2) |
N101—H1D···OW11iv | 0.89 (2) | 1.98 (2) | 2.868 (3) | 175 (2) |
N101—H1E···OW8 | 0.89 (2) | 2.21 (2) | 3.021 (3) | 152 (2) |
N101—H1E···O3iv | 0.89 (2) | 2.35 (2) | 2.956 (3) | 125 (2) |
N301—H3C···O23ii | 0.89 (2) | 2.32 (2) | 3.028 (3) | 137 (2) |
N301—H3C···O16ii | 0.89 (2) | 2.54 (2) | 3.288 (3) | 142 (2) |
N301—H3D···OW6 | 0.88 (2) | 2.04 (2) | 2.915 (3) | 174 (2) |
N301—H3E···O10iv | 0.88 (2) | 2.19 (2) | 3.024 (3) | 158 |
N301—H3E···O12iv | 0.88 (2) | 2.42 (2) | 3.050 (3) | 129 |
N401—H4C···O24x | 0.89 (2) | 1.90 (2) | 2.788 (3) | 176 (2) |
N401—H4D···OW13viii | 0.89 (2) | 2.08 (2) | 2.904 (3) | 154 (2) |
N401—H4E···OW7 | 0.88 (2) | 2.01 (2) | 2.892 (3) | 176 (2) |
N601—H6C···O8 | 0.88 (2) | 2.30 (2) | 2.983 (3) | 135 (2) |
N601—H6D···OW4 | 0.88 (2) | 2.02 (2) | 2.892 (3) | 170 (2) |
N601—H6E···O26iii | 0.88 (2) | 2.20 (2) | 2.918 (3) | 138 (2) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x, −y+1, −z; (iii) −x+1, −y+1, −z; (iv) x−1, y, z; (v) −x, −y, −z; (vi) −x+2, −y, −z+1; (vii) −x+1, −y+1, −z+1; (viii) x, y+1, z; (ix) −x+1, −y, −z+1; (x) −x+1, −y+2, −z. |