The mixed-ligand title complex, [Cd(C
7H
3NO
4)(C
12H
8N
2)
2]·C
7H
5NO
4·4H
2O, contains a seven-coordinate Cd atom with a distorted pentagonal bipyramidal geometry. The asymmetric unit also contains an uncoordinated pyridine-2,6-dicarboxylic acid molecule and four water molecules. The units are linked
via O—H
O and O—H
N hydrogen bonds, forming a three-dimensional network.
Supporting information
CCDC reference: 258655
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.003 Å
- H-atom completeness 91%
- Disorder in solvent or counterion
- R factor = 0.027
- wR factor = 0.070
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact O4W .. O5W .. 1.23 Ang.
PLAT430_ALERT_2_A Short Inter D...A Contact O4W .. O6W .. 1.95 Ang.
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H3WA .. H3WB .. 1.73 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O6W .. 2.74 Ang.
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc.
PLAT417_ALERT_2_C Short Inter D-H..H-D H2WA .. H8 .. 2.13 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact O5W .. O6W .. 2.89 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
PLAT731_ALERT_1_C Bond Calc 0.91(7), Rep 0.906(19) ...... 3.68 su-Rat
O1W -H1WA 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.99(4), Rep 0.985(19) ...... 2.11 su-Rat
O1W -H1WB 1.555 1.555
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C38 H32 Cd1 N6 O12
Atom count from the _atom_site data: C38 H29 Cd1 N6 O12
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C38 H32 Cd N6 O12
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 76.00 76.00 0.00
H 64.00 58.00 6.00
Cd 2.00 2.00 0.00
N 12.00 12.00 0.00
O 24.00 24.00 0.00
2 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 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
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2003); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
Bis(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)cadmium(II)–pyridine-2,6-
dicarboxylic acid–water (1/1/4)
top
Crystal data top
[Cd(C7H3NO4)(C12H8N2)2]·C7H5NO4·4H2O | Z = 2 |
Mr = 877.10 | F(000) = 892 |
Triclinic, P1 | Dx = 1.620 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.9455 (7) Å | Cell parameters from 29056 reflections |
b = 12.1212 (8) Å | θ = 1.9–29.6° |
c = 15.5145 (11) Å | µ = 0.68 mm−1 |
α = 67.355 (5)° | T = 173 K |
β = 74.854 (5)° | Block, colourless |
γ = 74.044 (5)° | 0.35 × 0.30 × 0.22 mm |
V = 1798.2 (2) Å3 | |
Data collection top
Stoe IPDS-2 Image Plate diffractometer | 8530 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.029 |
Graphite monochromator | θmax = 29.2°, θmin = 1.9° |
ω scans | h = −14→14 |
26165 measured reflections | k = −16→16 |
9657 independent reflections | l = −21→21 |
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)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.070 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0435P)2 + 0.2854P] where P = (Fo2 + 2Fc2)/3 |
9657 reflections | (Δ/σ)max = 0.014 |
554 parameters | Δρmax = 0.76 e Å−3 |
3 restraints | Δρmin = −0.65 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 | Occ. (<1) |
Cd1 | 0.286318 (11) | 0.391949 (11) | 0.260373 (8) | 0.02091 (4) | |
O1 | 0.33209 (13) | 0.58493 (12) | 0.24417 (10) | 0.0292 (3) | |
O2 | 0.44904 (14) | 0.66857 (12) | 0.29158 (11) | 0.0343 (3) | |
O3 | 0.42235 (13) | 0.19105 (12) | 0.26360 (11) | 0.0325 (3) | |
O4 | 0.60534 (17) | 0.06196 (15) | 0.30128 (14) | 0.0494 (4) | |
N1 | 0.18738 (14) | 0.29722 (13) | 0.42221 (10) | 0.0239 (3) | |
N2 | 0.08147 (14) | 0.50864 (12) | 0.29547 (10) | 0.0219 (3) | |
N3 | 0.15661 (14) | 0.29616 (12) | 0.21565 (10) | 0.0227 (3) | |
N4 | 0.28473 (14) | 0.48037 (13) | 0.09760 (10) | 0.0232 (3) | |
N5 | 0.48645 (14) | 0.36640 (13) | 0.29597 (10) | 0.0224 (3) | |
C1 | 0.23964 (19) | 0.19682 (16) | 0.48559 (13) | 0.0291 (4) | |
H1A | 0.3273 | 0.1611 | 0.4690 | 0.035* | |
C2 | 0.1723 (2) | 0.14079 (16) | 0.57570 (13) | 0.0324 (4) | |
H2A | 0.2137 | 0.0691 | 0.6188 | 0.039* | |
C3 | 0.0458 (2) | 0.19128 (16) | 0.60043 (13) | 0.0302 (4) | |
H3A | −0.0020 | 0.1540 | 0.6608 | 0.036* | |
C4 | −0.01318 (17) | 0.29908 (15) | 0.53586 (12) | 0.0242 (3) | |
C5 | −0.14265 (18) | 0.36027 (17) | 0.55890 (13) | 0.0286 (4) | |
H5A | −0.1931 | 0.3259 | 0.6188 | 0.034* | |
C6 | −0.19457 (17) | 0.46630 (17) | 0.49685 (13) | 0.0275 (3) | |
H6A | −0.2806 | 0.5055 | 0.5138 | 0.033* | |
C7 | −0.12065 (16) | 0.52011 (15) | 0.40541 (12) | 0.0230 (3) | |
C8 | −0.16934 (17) | 0.63205 (16) | 0.33910 (14) | 0.0282 (3) | |
H8A | −0.2550 | 0.6743 | 0.3530 | 0.034* | |
C9 | −0.09137 (18) | 0.67894 (16) | 0.25444 (14) | 0.0293 (4) | |
H9A | −0.1221 | 0.7545 | 0.2093 | 0.035* | |
C10 | 0.03378 (18) | 0.61445 (16) | 0.23530 (13) | 0.0264 (3) | |
H10A | 0.0870 | 0.6480 | 0.1766 | 0.032* | |
C11 | 0.00647 (16) | 0.46142 (14) | 0.38006 (11) | 0.0205 (3) | |
C12 | 0.06257 (16) | 0.34889 (14) | 0.44710 (11) | 0.0209 (3) | |
C13 | 0.09550 (18) | 0.20635 (16) | 0.27273 (13) | 0.0272 (3) | |
H13A | 0.0998 | 0.1762 | 0.3384 | 0.033* | |
C14 | 0.02489 (19) | 0.15398 (17) | 0.24042 (14) | 0.0308 (4) | |
H14A | −0.0179 | 0.0902 | 0.2836 | 0.037* | |
C15 | 0.01855 (18) | 0.19604 (16) | 0.14583 (14) | 0.0299 (4) | |
H15A | −0.0284 | 0.1614 | 0.1226 | 0.036* | |
C16 | 0.08236 (16) | 0.29113 (15) | 0.08331 (13) | 0.0238 (3) | |
C17 | 0.07997 (18) | 0.33902 (17) | −0.01663 (13) | 0.0293 (4) | |
H17A | 0.0346 | 0.3060 | −0.0424 | 0.035* | |
C18 | 0.14195 (18) | 0.43093 (17) | −0.07439 (13) | 0.0293 (4) | |
H18A | 0.1393 | 0.4618 | −0.1403 | 0.035* | |
C19 | 0.21175 (16) | 0.48251 (16) | −0.03758 (12) | 0.0244 (3) | |
C20 | 0.27499 (19) | 0.57982 (18) | −0.09557 (13) | 0.0308 (4) | |
H20A | 0.2719 | 0.6143 | −0.1615 | 0.037* | |
C21 | 0.3409 (2) | 0.62457 (18) | −0.05670 (13) | 0.0332 (4) | |
H21A | 0.3839 | 0.6902 | −0.0950 | 0.040* | |
C22 | 0.34385 (18) | 0.57191 (17) | 0.04043 (13) | 0.0288 (4) | |
H22A | 0.3903 | 0.6029 | 0.0670 | 0.035* | |
C23 | 0.21786 (15) | 0.43604 (14) | 0.05959 (12) | 0.0210 (3) | |
C24 | 0.15052 (15) | 0.33883 (14) | 0.12195 (12) | 0.0206 (3) | |
C25 | 0.51694 (17) | 0.45867 (16) | 0.30784 (12) | 0.0256 (3) | |
C26 | 0.62826 (19) | 0.44291 (19) | 0.34230 (15) | 0.0345 (4) | |
H26A | 0.6488 | 0.5094 | 0.3501 | 0.041* | |
C27 | 0.70828 (19) | 0.3296 (2) | 0.36502 (16) | 0.0367 (4) | |
H27A | 0.7836 | 0.3167 | 0.3900 | 0.044* | |
C28 | 0.67755 (18) | 0.23469 (18) | 0.35103 (14) | 0.0320 (4) | |
H28A | 0.7317 | 0.1562 | 0.3654 | 0.038* | |
C29 | 0.56562 (17) | 0.25717 (16) | 0.31547 (12) | 0.0252 (3) | |
C30 | 0.42502 (17) | 0.58099 (16) | 0.27872 (12) | 0.0251 (3) | |
C31 | 0.52945 (18) | 0.15999 (17) | 0.29266 (14) | 0.0295 (4) | |
O5 | 0.47513 (15) | 0.22726 (14) | 0.02951 (12) | 0.0420 (4) | |
O6 | 0.37609 (13) | 0.09504 (11) | 0.15643 (10) | 0.0273 (3) | |
H6 | 0.395 (3) | 0.128 (3) | 0.186 (2) | 0.050 (8)* | |
O7 | 0.09054 (19) | −0.13724 (16) | 0.01124 (15) | 0.0556 (5) | |
O8 | 0.11806 (17) | −0.13037 (15) | 0.14442 (13) | 0.0454 (4) | |
H8 | 0.170 (3) | −0.120 (3) | 0.170 (2) | 0.069 (10)* | |
N6 | 0.28149 (14) | 0.02533 (12) | 0.04976 (10) | 0.0237 (3) | |
C32 | 0.36116 (16) | 0.10425 (14) | 0.00444 (12) | 0.0239 (3) | |
C33 | 0.39883 (19) | 0.14491 (17) | −0.09342 (14) | 0.0326 (4) | |
H33A | 0.4538 | 0.2027 | −0.1235 | 0.039* | |
C34 | 0.3542 (2) | 0.0991 (2) | −0.14633 (15) | 0.0391 (5) | |
H34A | 0.3805 | 0.1232 | −0.2132 | 0.047* | |
C35 | 0.2714 (2) | 0.01831 (19) | −0.10069 (15) | 0.0373 (4) | |
H35A | 0.2391 | −0.0138 | −0.1353 | 0.045* | |
C36 | 0.23650 (18) | −0.01488 (16) | −0.00255 (14) | 0.0289 (4) | |
C37 | 0.41044 (17) | 0.14912 (15) | 0.06435 (14) | 0.0264 (3) | |
C38 | 0.1429 (2) | −0.09958 (18) | 0.05117 (17) | 0.0374 (4) | |
O1W | 0.4689 (3) | 0.3036 (4) | 0.5630 (2) | 0.1189 (14) | |
H1WA | 0.510 (6) | 0.327 (5) | 0.595 (4) | 0.178* | |
H1WB | 0.500 (6) | 0.2145 (18) | 0.585 (4) | 0.178* | |
O2W | 0.26472 (17) | 0.88095 (15) | 0.25841 (12) | 0.0389 (3) | |
H2WA | 0.297 (3) | 0.931 (3) | 0.225 (2) | 0.045 (8)* | |
H2WB | 0.318 (3) | 0.821 (3) | 0.267 (2) | 0.065 (10)* | |
O3W | 1.0603 (5) | −0.0639 (5) | 0.5253 (4) | 0.0864 (15) | 0.50 |
H3WA | 1.0000 | 0.0000 | 0.5000 | 0.130* | |
H3WB | 1.1586 | −0.0729 | 0.4770 | 0.130* | 0.50 |
O4W | 0.6981 (6) | 0.0491 (4) | 0.5985 (3) | 0.0810 (14) | 0.50 |
O5W | 0.8023 (5) | 0.0804 (4) | 0.5576 (3) | 0.0621 (10) | 0.50 |
O6W | 0.5441 (4) | 0.0768 (4) | 0.5463 (3) | 0.0655 (11) | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.01862 (6) | 0.02497 (6) | 0.02207 (6) | −0.00672 (4) | −0.00509 (4) | −0.00839 (4) |
O1 | 0.0266 (6) | 0.0287 (6) | 0.0366 (7) | −0.0066 (5) | −0.0111 (5) | −0.0114 (5) |
O2 | 0.0377 (8) | 0.0292 (6) | 0.0434 (8) | −0.0128 (6) | −0.0119 (6) | −0.0128 (6) |
O3 | 0.0271 (7) | 0.0348 (7) | 0.0471 (8) | −0.0007 (5) | −0.0149 (6) | −0.0242 (6) |
O4 | 0.0476 (9) | 0.0390 (8) | 0.0754 (12) | 0.0106 (7) | −0.0344 (9) | −0.0318 (8) |
N1 | 0.0239 (7) | 0.0244 (6) | 0.0248 (7) | −0.0051 (5) | −0.0064 (5) | −0.0082 (5) |
N2 | 0.0216 (7) | 0.0233 (6) | 0.0230 (6) | −0.0075 (5) | −0.0057 (5) | −0.0070 (5) |
N3 | 0.0216 (7) | 0.0224 (6) | 0.0260 (7) | −0.0052 (5) | −0.0063 (5) | −0.0082 (5) |
N4 | 0.0204 (7) | 0.0274 (7) | 0.0254 (7) | −0.0081 (5) | −0.0046 (5) | −0.0101 (5) |
N5 | 0.0192 (6) | 0.0291 (7) | 0.0222 (6) | −0.0066 (5) | −0.0036 (5) | −0.0109 (5) |
C1 | 0.0303 (9) | 0.0268 (8) | 0.0300 (9) | −0.0020 (7) | −0.0095 (7) | −0.0093 (7) |
C2 | 0.0444 (11) | 0.0239 (8) | 0.0283 (8) | −0.0070 (7) | −0.0120 (8) | −0.0043 (7) |
C3 | 0.0421 (11) | 0.0258 (8) | 0.0231 (8) | −0.0133 (7) | −0.0033 (7) | −0.0056 (6) |
C4 | 0.0298 (9) | 0.0248 (7) | 0.0232 (7) | −0.0118 (6) | −0.0044 (6) | −0.0095 (6) |
C5 | 0.0293 (9) | 0.0322 (9) | 0.0282 (8) | −0.0140 (7) | 0.0032 (7) | −0.0144 (7) |
C6 | 0.0233 (8) | 0.0327 (8) | 0.0327 (9) | −0.0098 (7) | −0.0006 (7) | −0.0175 (7) |
C7 | 0.0214 (8) | 0.0255 (7) | 0.0290 (8) | −0.0079 (6) | −0.0055 (6) | −0.0136 (6) |
C8 | 0.0230 (8) | 0.0272 (8) | 0.0399 (9) | −0.0030 (6) | −0.0111 (7) | −0.0147 (7) |
C9 | 0.0311 (9) | 0.0235 (8) | 0.0347 (9) | −0.0038 (7) | −0.0143 (7) | −0.0069 (7) |
C10 | 0.0288 (9) | 0.0254 (8) | 0.0269 (8) | −0.0083 (7) | −0.0083 (7) | −0.0065 (6) |
C11 | 0.0211 (7) | 0.0220 (7) | 0.0235 (7) | −0.0078 (6) | −0.0058 (6) | −0.0094 (6) |
C12 | 0.0235 (8) | 0.0216 (7) | 0.0228 (7) | −0.0075 (6) | −0.0057 (6) | −0.0097 (6) |
C13 | 0.0285 (9) | 0.0261 (8) | 0.0281 (8) | −0.0089 (7) | −0.0050 (7) | −0.0080 (6) |
C14 | 0.0317 (9) | 0.0275 (8) | 0.0367 (9) | −0.0127 (7) | −0.0053 (7) | −0.0101 (7) |
C15 | 0.0275 (9) | 0.0290 (8) | 0.0423 (10) | −0.0085 (7) | −0.0097 (7) | −0.0174 (7) |
C16 | 0.0199 (7) | 0.0249 (7) | 0.0317 (8) | −0.0028 (6) | −0.0077 (6) | −0.0138 (6) |
C17 | 0.0287 (9) | 0.0347 (9) | 0.0338 (9) | −0.0050 (7) | −0.0123 (7) | −0.0180 (7) |
C18 | 0.0304 (9) | 0.0364 (9) | 0.0268 (8) | −0.0048 (7) | −0.0106 (7) | −0.0144 (7) |
C19 | 0.0226 (8) | 0.0294 (8) | 0.0244 (8) | −0.0044 (6) | −0.0052 (6) | −0.0122 (6) |
C20 | 0.0316 (9) | 0.0375 (9) | 0.0219 (8) | −0.0100 (8) | −0.0033 (7) | −0.0073 (7) |
C21 | 0.0353 (10) | 0.0389 (10) | 0.0267 (8) | −0.0186 (8) | −0.0002 (7) | −0.0081 (7) |
C22 | 0.0285 (9) | 0.0355 (9) | 0.0268 (8) | −0.0159 (7) | −0.0025 (7) | −0.0101 (7) |
C23 | 0.0175 (7) | 0.0230 (7) | 0.0251 (7) | −0.0030 (6) | −0.0049 (6) | −0.0109 (6) |
C24 | 0.0166 (7) | 0.0207 (7) | 0.0268 (7) | −0.0014 (5) | −0.0054 (6) | −0.0110 (6) |
C25 | 0.0220 (8) | 0.0318 (8) | 0.0273 (8) | −0.0096 (6) | −0.0041 (6) | −0.0119 (7) |
C26 | 0.0292 (9) | 0.0398 (10) | 0.0453 (11) | −0.0097 (8) | −0.0129 (8) | −0.0198 (8) |
C27 | 0.0266 (9) | 0.0473 (11) | 0.0471 (11) | −0.0047 (8) | −0.0172 (8) | −0.0221 (9) |
C28 | 0.0248 (9) | 0.0378 (9) | 0.0381 (10) | 0.0000 (7) | −0.0135 (7) | −0.0169 (8) |
C29 | 0.0219 (8) | 0.0320 (8) | 0.0259 (8) | −0.0056 (6) | −0.0058 (6) | −0.0129 (6) |
C30 | 0.0240 (8) | 0.0286 (8) | 0.0250 (8) | −0.0103 (6) | −0.0023 (6) | −0.0092 (6) |
C31 | 0.0283 (9) | 0.0331 (9) | 0.0332 (9) | −0.0023 (7) | −0.0108 (7) | −0.0163 (7) |
O5 | 0.0412 (8) | 0.0389 (8) | 0.0514 (9) | −0.0244 (7) | −0.0031 (7) | −0.0127 (7) |
O6 | 0.0295 (6) | 0.0256 (6) | 0.0335 (6) | −0.0092 (5) | −0.0061 (5) | −0.0140 (5) |
O7 | 0.0641 (12) | 0.0497 (9) | 0.0770 (13) | −0.0206 (8) | −0.0324 (10) | −0.0273 (9) |
O8 | 0.0485 (9) | 0.0433 (8) | 0.0515 (9) | −0.0272 (7) | −0.0154 (8) | −0.0067 (7) |
N6 | 0.0240 (7) | 0.0203 (6) | 0.0295 (7) | −0.0038 (5) | −0.0074 (6) | −0.0101 (5) |
C32 | 0.0202 (8) | 0.0193 (7) | 0.0303 (8) | −0.0005 (6) | −0.0046 (6) | −0.0086 (6) |
C33 | 0.0258 (9) | 0.0301 (9) | 0.0320 (9) | 0.0007 (7) | −0.0023 (7) | −0.0058 (7) |
C34 | 0.0363 (11) | 0.0446 (11) | 0.0288 (9) | 0.0072 (9) | −0.0084 (8) | −0.0131 (8) |
C35 | 0.0395 (11) | 0.0390 (10) | 0.0385 (10) | 0.0062 (8) | −0.0175 (9) | −0.0211 (8) |
C36 | 0.0289 (9) | 0.0251 (8) | 0.0384 (9) | −0.0007 (7) | −0.0136 (7) | −0.0151 (7) |
C37 | 0.0205 (8) | 0.0218 (7) | 0.0382 (9) | −0.0048 (6) | −0.0038 (7) | −0.0121 (7) |
C38 | 0.0387 (11) | 0.0277 (9) | 0.0551 (12) | −0.0070 (8) | −0.0203 (9) | −0.0157 (8) |
O1W | 0.0567 (15) | 0.231 (4) | 0.089 (2) | 0.024 (2) | −0.0220 (14) | −0.106 (3) |
O2W | 0.0426 (9) | 0.0269 (7) | 0.0418 (8) | −0.0127 (7) | −0.0075 (7) | −0.0018 (6) |
O3W | 0.087 (4) | 0.098 (4) | 0.094 (4) | −0.046 (3) | 0.004 (3) | −0.048 (3) |
O4W | 0.122 (5) | 0.066 (3) | 0.061 (3) | −0.028 (3) | −0.006 (3) | −0.027 (2) |
O5W | 0.084 (3) | 0.053 (2) | 0.054 (2) | −0.019 (2) | −0.029 (2) | −0.0087 (17) |
O6W | 0.062 (2) | 0.077 (3) | 0.0388 (18) | −0.010 (2) | −0.0090 (17) | −0.0017 (18) |
Geometric parameters (Å, º) top
Cd1—N5 | 2.3080 (14) | C17—C18 | 1.354 (3) |
Cd1—N4 | 2.3356 (14) | C17—H17A | 0.9500 |
Cd1—N2 | 2.3528 (15) | C18—C19 | 1.438 (2) |
Cd1—N1 | 2.4162 (15) | C18—H18A | 0.9500 |
Cd1—N3 | 2.4262 (14) | C19—C23 | 1.404 (2) |
Cd1—O1 | 2.4313 (12) | C19—C20 | 1.409 (2) |
Cd1—O3 | 2.4700 (13) | C20—C21 | 1.369 (3) |
O1—C30 | 1.250 (2) | C20—H20A | 0.9500 |
O2—C30 | 1.257 (2) | C21—C22 | 1.397 (3) |
O3—C31 | 1.274 (2) | C21—H21A | 0.9500 |
O4—C31 | 1.230 (2) | C22—H22A | 0.9500 |
N1—C1 | 1.328 (2) | C23—C24 | 1.447 (2) |
N1—C12 | 1.359 (2) | C25—C26 | 1.393 (2) |
N2—C10 | 1.324 (2) | C25—C30 | 1.522 (3) |
N2—C11 | 1.357 (2) | C26—C27 | 1.380 (3) |
N3—C13 | 1.329 (2) | C26—H26A | 0.9500 |
N3—C24 | 1.356 (2) | C27—C28 | 1.388 (3) |
N4—C22 | 1.332 (2) | C27—H27A | 0.9500 |
N4—C23 | 1.363 (2) | C28—C29 | 1.391 (2) |
N5—C25 | 1.339 (2) | C28—H28A | 0.9500 |
N5—C29 | 1.339 (2) | C29—C31 | 1.523 (2) |
C1—C2 | 1.402 (3) | O5—C37 | 1.210 (2) |
C1—H1A | 0.9500 | O6—C37 | 1.321 (2) |
C2—C3 | 1.370 (3) | O6—H6 | 0.81 (3) |
C2—H2A | 0.9500 | O7—C38 | 1.212 (2) |
C3—C4 | 1.412 (2) | O8—C38 | 1.319 (3) |
C3—H3A | 0.9500 | O8—H8 | 0.82 (4) |
C4—C12 | 1.410 (2) | N6—C36 | 1.336 (2) |
C4—C5 | 1.431 (3) | N6—C32 | 1.338 (2) |
C5—C6 | 1.354 (3) | C32—C33 | 1.388 (3) |
C5—H5A | 0.9500 | C32—C37 | 1.504 (2) |
C6—C7 | 1.439 (2) | C33—C34 | 1.390 (3) |
C6—H6A | 0.9500 | C33—H33A | 0.9500 |
C7—C11 | 1.408 (2) | C34—C35 | 1.378 (3) |
C7—C8 | 1.413 (2) | C34—H34A | 0.9500 |
C8—C9 | 1.372 (3) | C35—C36 | 1.391 (3) |
C8—H8A | 0.9500 | C35—H35A | 0.9500 |
C9—C10 | 1.397 (3) | C36—C38 | 1.507 (3) |
C9—H9A | 0.9500 | O1W—H1WA | 0.906 (19) |
C10—H10A | 0.9500 | O1W—H1WB | 0.985 (19) |
C11—C12 | 1.449 (2) | O2W—H2WA | 0.74 (3) |
C13—C14 | 1.403 (2) | O2W—H2WB | 0.79 (4) |
C13—H13A | 0.9500 | O3W—O5Wi | 1.726 (7) |
C14—C15 | 1.370 (3) | O3W—O3Wi | 1.799 (12) |
C14—H14A | 0.9500 | O3W—H3WA | 0.8997 |
C15—C16 | 1.409 (2) | O3W—H3WB | 1.1440 |
C15—H15A | 0.9500 | O4W—O5W | 1.234 (7) |
C16—C24 | 1.410 (2) | O5W—O3Wi | 1.726 (7) |
C16—C17 | 1.436 (3) | | |
| | | |
N5—Cd1—N4 | 112.20 (5) | C13—C14—H14A | 120.4 |
N5—Cd1—N2 | 134.15 (5) | C14—C15—C16 | 119.38 (16) |
N4—Cd1—N2 | 91.68 (5) | C14—C15—H15A | 120.3 |
N5—Cd1—N1 | 95.06 (5) | C16—C15—H15A | 120.3 |
N4—Cd1—N1 | 152.60 (5) | C15—C16—C24 | 117.71 (16) |
N2—Cd1—N1 | 69.84 (5) | C15—C16—C17 | 122.16 (15) |
N5—Cd1—N3 | 143.10 (5) | C24—C16—C17 | 120.13 (15) |
N4—Cd1—N3 | 70.38 (5) | C18—C17—C16 | 120.43 (15) |
N2—Cd1—N3 | 80.83 (5) | C18—C17—H17A | 119.8 |
N1—Cd1—N3 | 86.37 (5) | C16—C17—H17A | 119.8 |
N5—Cd1—O1 | 68.51 (5) | C17—C18—C19 | 121.09 (16) |
N4—Cd1—O1 | 84.32 (5) | C17—C18—H18A | 119.5 |
N2—Cd1—O1 | 76.11 (5) | C19—C18—H18A | 119.5 |
N1—Cd1—O1 | 109.30 (5) | C23—C19—C20 | 117.80 (15) |
N3—Cd1—O1 | 145.06 (5) | C23—C19—C18 | 119.79 (15) |
N5—Cd1—O3 | 67.63 (5) | C20—C19—C18 | 122.41 (16) |
N4—Cd1—O3 | 99.04 (5) | C21—C20—C19 | 119.83 (16) |
N2—Cd1—O3 | 148.90 (5) | C21—C20—H20A | 120.1 |
N1—Cd1—O3 | 88.55 (5) | C19—C20—H20A | 120.1 |
N3—Cd1—O3 | 75.57 (4) | C20—C21—C22 | 118.73 (16) |
O1—Cd1—O3 | 133.73 (4) | C20—C21—H21A | 120.6 |
C30—O1—Cd1 | 117.46 (11) | C22—C21—H21A | 120.6 |
C31—O3—Cd1 | 118.61 (11) | N4—C22—C21 | 123.20 (16) |
C1—N1—C12 | 117.92 (15) | N4—C22—H22A | 118.4 |
C1—N1—Cd1 | 126.61 (12) | C21—C22—H22A | 118.4 |
C12—N1—Cd1 | 115.31 (10) | N4—C23—C19 | 122.00 (14) |
C10—N2—C11 | 118.70 (15) | N4—C23—C24 | 118.59 (14) |
C10—N2—Cd1 | 123.42 (12) | C19—C23—C24 | 119.41 (14) |
C11—N2—Cd1 | 117.79 (11) | N3—C24—C16 | 122.42 (14) |
C13—N3—C24 | 118.40 (14) | N3—C24—C23 | 118.44 (14) |
C13—N3—Cd1 | 126.67 (12) | C16—C24—C23 | 119.14 (15) |
C24—N3—Cd1 | 114.91 (10) | N5—C25—C26 | 121.36 (17) |
C22—N4—C23 | 118.43 (15) | N5—C25—C30 | 115.86 (14) |
C22—N4—Cd1 | 123.91 (11) | C26—C25—C30 | 122.76 (16) |
C23—N4—Cd1 | 117.66 (10) | C27—C26—C25 | 119.20 (17) |
C25—N5—C29 | 119.64 (15) | C27—C26—H26A | 120.4 |
C25—N5—Cd1 | 119.07 (12) | C25—C26—H26A | 120.4 |
C29—N5—Cd1 | 120.85 (11) | C26—C27—C28 | 119.28 (17) |
N1—C1—C2 | 123.47 (18) | C26—C27—H27A | 120.4 |
N1—C1—H1A | 118.3 | C28—C27—H27A | 120.4 |
C2—C1—H1A | 118.3 | C27—C28—C29 | 118.47 (18) |
C3—C2—C1 | 118.80 (17) | C27—C28—H28A | 120.8 |
C3—C2—H2A | 120.6 | C29—C28—H28A | 120.8 |
C1—C2—H2A | 120.6 | N5—C29—C28 | 122.02 (16) |
C2—C3—C4 | 119.70 (16) | N5—C29—C31 | 116.33 (15) |
C2—C3—H3A | 120.1 | C28—C29—C31 | 121.60 (16) |
C4—C3—H3A | 120.1 | O1—C30—O2 | 125.95 (17) |
C12—C4—C3 | 117.30 (16) | O1—C30—C25 | 116.71 (15) |
C12—C4—C5 | 120.00 (16) | O2—C30—C25 | 117.34 (16) |
C3—C4—C5 | 122.65 (16) | O4—C31—O3 | 126.22 (17) |
C6—C5—C4 | 121.19 (16) | O4—C31—C29 | 118.52 (17) |
C6—C5—H5A | 119.4 | O3—C31—C29 | 115.24 (16) |
C4—C5—H5A | 119.4 | C37—O6—H6 | 111 (2) |
C5—C6—C7 | 120.60 (17) | C38—O8—H8 | 117 (2) |
C5—C6—H6A | 119.7 | C36—N6—C32 | 117.78 (16) |
C7—C6—H6A | 119.7 | N6—C32—C33 | 122.97 (17) |
C11—C7—C8 | 117.60 (16) | N6—C32—C37 | 117.11 (15) |
C11—C7—C6 | 119.64 (16) | C33—C32—C37 | 119.91 (16) |
C8—C7—C6 | 122.75 (16) | C32—C33—C34 | 118.36 (18) |
C9—C8—C7 | 119.16 (17) | C32—C33—H33A | 120.8 |
C9—C8—H8A | 120.4 | C34—C33—H33A | 120.8 |
C7—C8—H8A | 120.4 | C35—C34—C33 | 119.30 (19) |
C8—C9—C10 | 119.33 (16) | C35—C34—H34A | 120.4 |
C8—C9—H9A | 120.3 | C33—C34—H34A | 120.4 |
C10—C9—H9A | 120.3 | C34—C35—C36 | 118.22 (19) |
N2—C10—C9 | 122.88 (17) | C34—C35—H35A | 120.9 |
N2—C10—H10A | 118.6 | C36—C35—H35A | 120.9 |
C9—C10—H10A | 118.6 | N6—C36—C35 | 123.32 (18) |
N2—C11—C7 | 122.31 (15) | N6—C36—C38 | 115.89 (17) |
N2—C11—C12 | 117.96 (15) | C35—C36—C38 | 120.79 (17) |
C7—C11—C12 | 119.69 (15) | O5—C37—O6 | 124.68 (18) |
N1—C12—C4 | 122.78 (15) | O5—C37—C32 | 121.91 (18) |
N1—C12—C11 | 118.33 (14) | O6—C37—C32 | 113.41 (14) |
C4—C12—C11 | 118.87 (15) | O7—C38—O8 | 120.6 (2) |
N3—C13—C14 | 122.97 (17) | O7—C38—C36 | 122.1 (2) |
N3—C13—H13A | 118.5 | O8—C38—C36 | 117.28 (16) |
C14—C13—H13A | 118.5 | H1WA—O1W—H1WB | 102 (3) |
C15—C14—C13 | 119.12 (16) | H2WA—O2W—H2WB | 107 (3) |
C15—C14—H14A | 120.4 | H3WA—O3W—H3WB | 115.3 |
| | | |
N5—Cd1—O1—C30 | −13.56 (13) | C8—C7—C11—C12 | 177.57 (14) |
N4—Cd1—O1—C30 | −130.13 (14) | C6—C7—C11—C12 | −1.4 (2) |
N2—Cd1—O1—C30 | 136.72 (14) | C1—N1—C12—C4 | −1.3 (2) |
N1—Cd1—O1—C30 | 74.29 (14) | Cd1—N1—C12—C4 | 174.37 (11) |
N3—Cd1—O1—C30 | −173.13 (12) | C1—N1—C12—C11 | 177.28 (14) |
O3—Cd1—O1—C30 | −33.05 (16) | Cd1—N1—C12—C11 | −7.07 (17) |
N5—Cd1—O3—C31 | 7.73 (14) | C3—C4—C12—N1 | 0.4 (2) |
N4—Cd1—O3—C31 | 118.11 (14) | C5—C4—C12—N1 | 177.85 (15) |
N2—Cd1—O3—C31 | −133.16 (14) | C3—C4—C12—C11 | −178.20 (14) |
N1—Cd1—O3—C31 | −88.35 (15) | C5—C4—C12—C11 | −0.7 (2) |
N3—Cd1—O3—C31 | −174.97 (15) | N2—C11—C12—N1 | 0.6 (2) |
O1—Cd1—O3—C31 | 27.34 (17) | C7—C11—C12—N1 | −177.13 (14) |
N5—Cd1—N1—C1 | −41.99 (15) | N2—C11—C12—C4 | 179.22 (14) |
N4—Cd1—N1—C1 | 132.42 (15) | C7—C11—C12—C4 | 1.5 (2) |
N2—Cd1—N1—C1 | −177.42 (15) | C24—N3—C13—C14 | −0.1 (3) |
N3—Cd1—N1—C1 | 101.03 (14) | Cd1—N3—C13—C14 | −178.36 (14) |
O1—Cd1—N1—C1 | −110.97 (14) | N3—C13—C14—C15 | 0.4 (3) |
O3—Cd1—N1—C1 | 25.40 (14) | C13—C14—C15—C16 | −0.3 (3) |
N5—Cd1—N1—C12 | 142.80 (11) | C14—C15—C16—C24 | 0.0 (3) |
N4—Cd1—N1—C12 | −42.79 (17) | C14—C15—C16—C17 | 179.74 (18) |
N2—Cd1—N1—C12 | 7.37 (10) | C15—C16—C17—C18 | 179.65 (18) |
N3—Cd1—N1—C12 | −74.18 (11) | C24—C16—C17—C18 | −0.6 (3) |
O1—Cd1—N1—C12 | 73.82 (11) | C16—C17—C18—C19 | 0.2 (3) |
O3—Cd1—N1—C12 | −149.81 (11) | C17—C18—C19—C23 | 1.0 (3) |
N5—Cd1—N2—C10 | 99.20 (14) | C17—C18—C19—C20 | −178.68 (18) |
N4—Cd1—N2—C10 | −24.53 (13) | C23—C19—C20—C21 | 0.9 (3) |
N1—Cd1—N2—C10 | 176.17 (14) | C18—C19—C20—C21 | −179.45 (19) |
N3—Cd1—N2—C10 | −94.35 (13) | C19—C20—C21—C22 | 0.0 (3) |
O1—Cd1—N2—C10 | 59.20 (13) | C23—N4—C22—C21 | −0.2 (3) |
O3—Cd1—N2—C10 | −135.19 (12) | Cd1—N4—C22—C21 | −179.37 (15) |
N5—Cd1—N2—C11 | −84.21 (12) | C20—C21—C22—N4 | −0.4 (3) |
N4—Cd1—N2—C11 | 152.06 (11) | C22—N4—C23—C19 | 1.2 (2) |
N1—Cd1—N2—C11 | −7.24 (10) | Cd1—N4—C23—C19 | −179.57 (12) |
N3—Cd1—N2—C11 | 82.24 (11) | C22—N4—C23—C24 | −178.32 (16) |
O1—Cd1—N2—C11 | −124.21 (12) | Cd1—N4—C23—C24 | 0.95 (19) |
O3—Cd1—N2—C11 | 41.40 (16) | C20—C19—C23—N4 | −1.5 (3) |
N5—Cd1—N3—C13 | 78.27 (17) | C18—C19—C23—N4 | 178.80 (16) |
N4—Cd1—N3—C13 | 179.42 (16) | C20—C19—C23—C24 | 177.96 (16) |
N2—Cd1—N3—C13 | −85.47 (15) | C18—C19—C23—C24 | −1.7 (2) |
N1—Cd1—N3—C13 | −15.32 (15) | C13—N3—C24—C16 | −0.2 (2) |
O1—Cd1—N3—C13 | −134.49 (14) | Cd1—N3—C24—C16 | 178.22 (12) |
O3—Cd1—N3—C13 | 74.12 (15) | C13—N3—C24—C23 | −179.54 (15) |
N5—Cd1—N3—C24 | −100.02 (13) | Cd1—N3—C24—C23 | −1.10 (18) |
N4—Cd1—N3—C24 | 1.13 (11) | C15—C16—C24—N3 | 0.3 (2) |
N2—Cd1—N3—C24 | 96.24 (12) | C17—C16—C24—N3 | −179.46 (16) |
N1—Cd1—N3—C24 | 166.39 (12) | C15—C16—C24—C23 | 179.60 (15) |
O1—Cd1—N3—C24 | 47.22 (15) | C17—C16—C24—C23 | −0.1 (2) |
O3—Cd1—N3—C24 | −104.17 (12) | N4—C23—C24—N3 | 0.1 (2) |
N5—Cd1—N4—C22 | −41.36 (16) | C19—C23—C24—N3 | −179.34 (15) |
N2—Cd1—N4—C22 | 98.50 (15) | N4—C23—C24—C16 | −179.20 (15) |
N1—Cd1—N4—C22 | 144.65 (14) | C19—C23—C24—C16 | 1.3 (2) |
N3—Cd1—N4—C22 | 178.15 (16) | C29—N5—C25—C26 | −1.5 (3) |
O1—Cd1—N4—C22 | 22.65 (15) | Cd1—N5—C25—C26 | 170.85 (14) |
O3—Cd1—N4—C22 | −110.79 (15) | C29—N5—C25—C30 | 176.74 (15) |
N5—Cd1—N4—C23 | 139.41 (12) | Cd1—N5—C25—C30 | −10.88 (19) |
N2—Cd1—N4—C23 | −80.72 (12) | N5—C25—C26—C27 | −0.3 (3) |
N1—Cd1—N4—C23 | −34.58 (19) | C30—C25—C26—C27 | −178.44 (18) |
N3—Cd1—N4—C23 | −1.08 (11) | C25—C26—C27—C28 | 1.4 (3) |
O1—Cd1—N4—C23 | −156.58 (12) | C26—C27—C28—C29 | −0.8 (3) |
O3—Cd1—N4—C23 | 69.98 (12) | C25—N5—C29—C28 | 2.2 (3) |
N4—Cd1—N5—C25 | 86.32 (13) | Cd1—N5—C29—C28 | −170.01 (14) |
N2—Cd1—N5—C25 | −29.80 (15) | C25—N5—C29—C31 | −175.29 (15) |
N1—Cd1—N5—C25 | −96.45 (13) | Cd1—N5—C29—C31 | 12.5 (2) |
N3—Cd1—N5—C25 | 172.86 (11) | C27—C28—C29—N5 | −1.1 (3) |
O1—Cd1—N5—C25 | 12.32 (12) | C27—C28—C29—C31 | 176.32 (18) |
O3—Cd1—N5—C25 | 177.21 (14) | Cd1—O1—C30—O2 | −166.95 (14) |
N4—Cd1—N5—C29 | −101.40 (13) | Cd1—O1—C30—C25 | 13.0 (2) |
N2—Cd1—N5—C29 | 142.48 (12) | N5—C25—C30—O1 | −1.9 (2) |
N1—Cd1—N5—C29 | 75.83 (13) | C26—C25—C30—O1 | 176.33 (18) |
N3—Cd1—N5—C29 | −14.86 (17) | N5—C25—C30—O2 | 177.99 (16) |
O1—Cd1—N5—C29 | −175.40 (14) | C26—C25—C30—O2 | −3.8 (3) |
O3—Cd1—N5—C29 | −10.51 (12) | Cd1—O3—C31—O4 | 177.47 (18) |
C12—N1—C1—C2 | 1.0 (3) | Cd1—O3—C31—C29 | −4.4 (2) |
Cd1—N1—C1—C2 | −174.06 (13) | N5—C29—C31—O4 | 173.49 (19) |
N1—C1—C2—C3 | 0.1 (3) | C28—C29—C31—O4 | −4.0 (3) |
C1—C2—C3—C4 | −1.1 (3) | N5—C29—C31—O3 | −4.8 (2) |
C2—C3—C4—C12 | 0.8 (2) | C28—C29—C31—O3 | 177.72 (18) |
C2—C3—C4—C5 | −176.58 (17) | C36—N6—C32—C33 | −0.3 (2) |
C12—C4—C5—C6 | −0.2 (2) | C36—N6—C32—C37 | 179.71 (15) |
C3—C4—C5—C6 | 177.14 (17) | N6—C32—C33—C34 | −1.7 (3) |
C4—C5—C6—C7 | 0.3 (3) | C37—C32—C33—C34 | 178.31 (17) |
C5—C6—C7—C11 | 0.5 (2) | C32—C33—C34—C35 | 2.0 (3) |
C5—C6—C7—C8 | −178.43 (16) | C33—C34—C35—C36 | −0.5 (3) |
C11—C7—C8—C9 | −0.7 (2) | C32—N6—C36—C35 | 2.0 (3) |
C6—C7—C8—C9 | 178.18 (16) | C32—N6—C36—C38 | −177.60 (16) |
C7—C8—C9—C10 | 0.7 (3) | C34—C35—C36—N6 | −1.6 (3) |
C11—N2—C10—C9 | −1.0 (2) | C34—C35—C36—C38 | 177.97 (18) |
Cd1—N2—C10—C9 | 175.53 (13) | N6—C32—C37—O5 | −174.44 (17) |
C8—C9—C10—N2 | 0.2 (3) | C33—C32—C37—O5 | 5.6 (3) |
C10—N2—C11—C7 | 0.9 (2) | N6—C32—C37—O6 | 5.6 (2) |
Cd1—N2—C11—C7 | −175.83 (11) | C33—C32—C37—O6 | −174.38 (16) |
C10—N2—C11—C12 | −176.74 (14) | N6—C36—C38—O7 | 176.2 (2) |
Cd1—N2—C11—C12 | 6.51 (17) | C35—C36—C38—O7 | −3.4 (3) |
C8—C7—C11—N2 | −0.1 (2) | N6—C36—C38—O8 | −2.8 (3) |
C6—C7—C11—N2 | −179.01 (14) | C35—C36—C38—O8 | 177.61 (19) |
Symmetry code: (i) −x+2, −y, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O2ii | 0.91 (7) | 1.95 (6) | 2.797 (4) | 155 (6) |
O1W—H1WB···O4W | 0.99 (4) | 2.51 (5) | 3.357 (7) | 144 (5) |
O1W—H1WB···O6W | 0.99 (4) | 1.89 (3) | 2.738 (7) | 143 (5) |
O2W—H2WA···O6iii | 0.74 (3) | 2.16 (3) | 2.880 (2) | 166 (3) |
O2W—H2WA···N6iii | 0.74 (3) | 2.54 (3) | 3.013 (2) | 124 (3) |
O2W—H2WB···O2 | 0.79 (4) | 1.98 (4) | 2.762 (2) | 179 (4) |
O3W—H3WA···O5W | 0.90 | 2.22 | 2.916 (8) | 134 |
O6—H6···O3 | 0.81 (3) | 1.77 (3) | 2.575 (2) | 173 (3) |
O8—H8···O2Wiv | 0.83 (3) | 1.93 (3) | 2.741 (3) | 165 (3) |
O8—H8···N6 | 0.83 (3) | 2.35 (3) | 2.696 (2) | 105 (2) |
C2—H2A···O4v | 0.95 | 2.45 | 3.337 (3) | 155 |
C8—H8A···O1Wvi | 0.95 | 2.36 | 3.251 (4) | 155 |
C13—H13A···O3Wv | 0.95 | 2.56 | 3.220 (6) | 127 |
C15—H15A···O7vii | 0.95 | 2.49 | 3.346 (3) | 151 |
C17—H17A···O7vii | 0.95 | 2.59 | 3.427 (3) | 147 |
C22—H22A···O1 | 0.95 | 2.59 | 3.193 (2) | 122 |
C33—H33A···O2viii | 0.95 | 2.59 | 3.373 (3) | 140 |
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) x, y+1, z; (iv) x, y−1, z; (v) −x+1, −y, −z+1; (vi) −x, −y+1, −z+1; (vii) −x, −y, −z; (viii) −x+1, −y+1, −z. |