Two cadmium coordination polymers with bridging acetate and phenyl­enedi­amine ligands that exhibit two-dimensional layered structures

Two cadmium coordination polymers have two-dimensional polymeric structures in which monomeric units are joined by bridging acetate and benzenedi­amine ligands. Each of the Cd^II ions has an O₄N₂ coordination environment.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.038
• wR factor = 0.109
• Data-to-parameter ratio = 13.0

Structure: II

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.037
• wR factor = 0.095
• Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C7     --  C8      ..        7.6 s.u.

Alert level C
PLAT220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.1 Ratio
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  O3      ..       2.64 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8C    ..  O3      ..       2.61 Ang.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.890 Check

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6 Note
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          4 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          8 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density           2 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check




Datablock: II


Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      3.051 Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         19 Report
PLAT975_ALERT_2_C Check Calcd Residual Density  0.67A From      O1       0.41 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.67A From      O1       0.41 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density           0 Note

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8 Note
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records          1 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cd1    --  O2      ..        8.0 s.u.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          6 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         13 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........          2 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  14 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

For both compounds, data collection: APEX2 (Bruker, 2013); cell refinement: APEX2 (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: PLATON (Spek, 2009) and Mercury (Macrae et al., 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

(I) Poly[tetra-µ₂-acetato-κ⁸O:O'-bis(µ₂-benzene-1,2-diamine-κ²N:N')dicadmium]

Crystal data

[Cd2(C2H3O2)4(C6H8N2)2]	F(000) = 1344
Mr = 338.63	Dx = 1.883 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 23.283 (3) Å	Cell parameters from 120 reflections
b = 7.2399 (9) Å	θ = 3.5–24.0°
c = 14.2744 (16) Å	µ = 1.83 mm^−1
β = 96.887 (4)°	T = 200 K
V = 2388.8 (5) Å^3	Plate, clear colourless
Z = 8	0.40 × 0.40 × 0.05 mm

Data collection

Bruker SMART X2S benchtop diffractometer	2263 independent reflections
Radiation source: sealed microfocus tube	1633 reflections with I > 2σ(I)
Doubly curved silicon crystal monochromator	Rint = 0.089
Detector resolution: 8.3330 pixels mm^-1	θmax = 25.7°, θmin = 2.9°
ω scans	h = −28→27
Absorption correction: multi-scan (SADABS; Bruker, 2013)	k = −8→8
Tmin = 0.53, Tmax = 0.91	l = −17→16
14588 measured reflections

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)] = 0.038	Hydrogen site location: mixed
wR(F^2) = 0.109	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0496P)^2 + 0.5909P] where P = (Fo^2 + 2Fc^2)/3
2263 reflections	(Δ/σ)max < 0.001
174 parameters	Δρmax = 1.14 e Å^−3
4 restraints	Δρmin = −1.17 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq
Cd1	0.5	1.0	1.0	0.02022 (18)
Cd2	0.5	1.48311 (6)	0.75	0.02246 (18)
O1	0.53894 (13)	1.2329 (4)	0.91404 (19)	0.0280 (7)
O2	0.57421 (14)	1.2817 (4)	0.7785 (2)	0.0341 (8)
O3	0.43034 (13)	1.2226 (4)	1.01819 (19)	0.0287 (8)
O4	0.44787 (12)	1.2680 (4)	1.17354 (18)	0.0275 (7)
N1	0.44368 (16)	0.9351 (5)	0.8581 (2)	0.0220 (8)
H1A	0.4354 (19)	1.040 (4)	0.831 (3)	0.033 (14)*
H1B	0.4683 (16)	0.875 (6)	0.824 (3)	0.045 (15)*
N2	0.44711 (17)	0.5481 (6)	0.8818 (2)	0.0226 (8)
H2A	0.438 (2)	0.445 (4)	0.905 (3)	0.040 (15)*
H2B	0.4719 (16)	0.612 (6)	0.917 (3)	0.044 (15)*
C1	0.39101 (18)	0.8316 (6)	0.8544 (3)	0.0232 (10)
C2	0.39284 (18)	0.6415 (6)	0.8678 (3)	0.0213 (10)
C3	0.3425 (2)	0.5424 (7)	0.8632 (3)	0.0315 (12)
H3	0.344	0.4118	0.8697	0.038*
C4	0.2890 (2)	0.6318 (8)	0.8489 (3)	0.0409 (13)
H4	0.2541	0.5629	0.8467	0.049*
C5	0.2872 (2)	0.8209 (8)	0.8380 (3)	0.0403 (13)
H5	0.251	0.8824	0.829	0.048*
C6	0.3376 (2)	0.9219 (7)	0.8400 (3)	0.0326 (11)
H6	0.336	1.052	0.8316	0.039*
C7	0.57788 (19)	1.2169 (6)	0.8615 (3)	0.0267 (11)
C8	0.6357 (3)	1.1326 (10)	0.8978 (4)	0.0650 (18)
H8A	0.6648	1.2304	0.9089	0.098*
H8B	0.6473	1.0454	0.8511	0.098*
H8C	0.6324	1.0673	0.9571	0.098*
C9	0.41522 (19)	1.2753 (6)	1.0965 (3)	0.0248 (10)
C10	0.3540 (2)	1.3437 (8)	1.0964 (3)	0.0450 (14)
H10A	0.3441	1.3462	1.1612	0.067*
H10B	0.3274	1.2609	1.0581	0.067*
H10C	0.3507	1.4686	1.0697	0.067*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0250 (3)	0.0215 (3)	0.0140 (3)	−0.00045 (16)	0.0019 (2)	−0.00028 (16)
Cd2	0.0275 (3)	0.0228 (3)	0.0180 (3)	0	0.0066 (2)	0
O1	0.0330 (18)	0.0259 (18)	0.0270 (16)	0.0015 (14)	0.0107 (14)	0.0053 (14)
O2	0.047 (2)	0.034 (2)	0.0226 (18)	0.0065 (16)	0.0110 (14)	0.0081 (15)
O3	0.0396 (18)	0.0311 (19)	0.0166 (16)	0.0122 (15)	0.0083 (13)	0.0014 (14)
O4	0.0324 (18)	0.0324 (19)	0.0173 (16)	−0.0035 (15)	0.0010 (14)	−0.0029 (14)
N1	0.030 (2)	0.018 (2)	0.017 (2)	0.0000 (18)	0.0014 (16)	0.0001 (17)
N2	0.032 (2)	0.021 (2)	0.016 (2)	−0.0048 (19)	0.0047 (17)	0.0002 (18)
C1	0.032 (3)	0.028 (3)	0.010 (2)	−0.001 (2)	0.0050 (18)	−0.0021 (18)
C2	0.028 (2)	0.023 (2)	0.012 (2)	0.0015 (19)	0.0038 (18)	−0.0012 (18)
C3	0.039 (3)	0.030 (3)	0.026 (3)	−0.008 (2)	0.007 (2)	−0.004 (2)
C4	0.033 (3)	0.051 (4)	0.038 (3)	−0.006 (3)	0.004 (2)	−0.001 (3)
C5	0.030 (3)	0.049 (4)	0.041 (3)	0.011 (3)	0.004 (2)	0.003 (3)
C6	0.032 (3)	0.035 (3)	0.029 (3)	0.006 (2)	0.000 (2)	−0.002 (2)
C7	0.029 (3)	0.023 (3)	0.028 (3)	0.003 (2)	0.004 (2)	0.001 (2)
C8	0.065 (4)	0.066 (5)	0.065 (4)	0.004 (4)	0.013 (3)	0.002 (4)
C9	0.030 (2)	0.017 (2)	0.028 (3)	−0.0014 (19)	0.009 (2)	0.000 (2)
C10	0.036 (3)	0.063 (4)	0.036 (3)	0.016 (3)	0.006 (2)	−0.004 (3)

Geometric parameters (Å, º)

C1—C6	1.398 (6)	Cd1—O1^i	2.332 (3)
C1—C2	1.390 (6)	Cd1—N1	2.325 (4)
C10—H10C	0.98	Cd1—N1^i	2.325 (4)
C10—H10B	0.98	Cd2—O4^ii	2.365 (3)
C10—H10A	0.98	Cd2—O4^iii	2.365 (3)
C2—C3	1.369 (6)	Cd2—O2^iv	2.260 (3)
C3—H3	0.95	Cd2—O2	2.260 (3)
C3—C4	1.398 (7)	Cd2—N2^v	2.416 (4)
C4—H4	0.95	Cd2—N2^vi	2.416 (4)
C4—C5	1.378 (7)	N1—H1B	0.907 (19)
C5—H5	0.95	N1—H1A	0.864 (19)
C5—C6	1.378 (7)	N1—C1	1.432 (5)
C6—H6	0.95	N2—H2B	0.857 (19)
C7—C8	1.512 (7)	N2—H2A	0.86 (2)
C8—H8C	0.98	N2—Cd2^vii	2.415 (4)
C8—H8B	0.98	N2—C2	1.426 (6)
C8—H8A	0.98	O1—C7	1.250 (5)
C9—C10	1.509 (6)	O2—C7	1.267 (5)
Cd1—O3^i	2.323 (3)	O3—C9	1.270 (5)
Cd1—O3	2.323 (3)	O4—Cd2^ii	2.365 (3)
Cd1—O1	2.332 (3)	O4—C9	1.261 (5)
O3^i—Cd1—O3	180.00 (13)	C2—N2—H2A	102 (3)
O3^i—Cd1—N1	95.21 (12)	Cd2^vii—N2—H2A	108 (3)
O3—Cd1—N1	84.79 (12)	C2—N2—H2B	110 (4)
O3^i—Cd1—N1^i	84.79 (12)	Cd2^vii—N2—H2B	101 (3)
O3—Cd1—N1^i	95.21 (12)	H2A—N2—H2B	115 (4)
N1—Cd1—N1^i	180.0	C2—C1—C6	119.7 (4)
O3^i—Cd1—O1	97.02 (11)	C2—C1—N1	120.1 (4)
O3—Cd1—O1	82.98 (11)	C6—C1—N1	120.2 (4)
N1—Cd1—O1	84.38 (12)	C3—C2—C1	120.1 (4)
N1^i—Cd1—O1	95.62 (12)	C3—C2—N2	119.8 (4)
O3^i—Cd1—O1^i	82.98 (11)	C1—C2—N2	120.1 (4)
O3—Cd1—O1^i	97.02 (11)	C2—C3—C4	120.5 (5)
N1—Cd1—O1^i	95.62 (12)	C2—C3—H3	119.8
N1^i—Cd1—O1^i	84.38 (12)	C4—C3—H3	119.8
O1—Cd1—O1^i	180.0	C5—C4—C3	119.4 (5)
O2^iv—Cd2—O2	99.65 (17)	C5—C4—H4	120.3
O2^iv—Cd2—O4^ii	156.01 (10)	C3—C4—H4	120.3
O2—Cd2—O4^ii	93.98 (12)	C4—C5—C6	120.7 (5)
O2^iv—Cd2—O4^iii	93.98 (11)	C4—C5—H5	119.6
O2—Cd2—O4^iii	156.01 (10)	C6—C5—H5	119.6
O4^ii—Cd2—O4^iii	80.73 (15)	C5—C6—C1	119.6 (5)
O2^iv—Cd2—N2^v	79.40 (12)	C5—C6—H6	120.2
O2—Cd2—N2^v	115.81 (12)	C1—C6—H6	120.2
O4^ii—Cd2—N2^v	76.91 (12)	O1—C7—O2	123.6 (4)
O4^iii—Cd2—N2^v	85.97 (11)	O1—C7—C8	120.8 (4)
O2^iv—Cd2—N2^vi	115.81 (12)	O2—C7—C8	115.3 (4)
O2—Cd2—N2^vi	79.40 (12)	C7—C8—H8A	109.5
O4^ii—Cd2—N2^vi	85.97 (12)	C7—C8—H8B	109.5
O4^iii—Cd2—N2^vi	76.91 (12)	H8A—C8—H8B	109.5
N2^v—Cd2—N2^vi	157.5 (2)	C7—C8—H8C	109.5
C7—O1—Cd1	127.2 (3)	H8A—C8—H8C	109.5
C7—O2—Cd2	111.8 (3)	H8B—C8—H8C	109.5
C9—O3—Cd1	125.3 (3)	O4—C9—O3	123.6 (4)
C9—O4—Cd2^ii	126.4 (3)	O4—C9—C10	119.1 (4)
C1—N1—Cd1	121.9 (2)	O3—C9—C10	117.3 (4)
C1—N1—H1A	107 (3)	C9—C10—H10A	109.5
Cd1—N1—H1A	107 (3)	C9—C10—H10B	109.5
C1—N1—H1B	109 (3)	H10A—C10—H10B	109.5
Cd1—N1—H1B	104 (3)	C9—C10—H10C	109.5
H1A—N1—H1B	107 (4)	H10A—C10—H10C	109.5
C2—N2—Cd2^vii	120.6 (2)	H10B—C10—H10C	109.5
Cd1—N1—C1—C2	−75.0 (4)	C4—C5—C6—C1	−0.8 (7)
Cd1—N1—C1—C6	103.1 (4)	C2—C1—C6—C5	−0.9 (6)
C6—C1—C2—C3	2.6 (6)	N1—C1—C6—C5	−179.0 (4)
N1—C1—C2—C3	−179.3 (4)	Cd1—O1—C7—O2	131.3 (4)
C6—C1—C2—N2	179.5 (4)	Cd1—O1—C7—C8	−54.7 (6)
N1—C1—C2—N2	−2.4 (6)	Cd2—O2—C7—O1	13.3 (6)
Cd2^vii—N2—C2—C3	99.3 (4)	Cd2—O2—C7—C8	−160.9 (4)
Cd2^vii—N2—C2—C1	−77.6 (5)	Cd2^ii—O4—C9—O3	100.8 (5)
C1—C2—C3—C4	−2.7 (6)	Cd2^ii—O4—C9—C10	−81.4 (5)
N2—C2—C3—C4	−179.6 (4)	Cd1—O3—C9—O4	26.7 (6)
C2—C3—C4—C5	1.0 (7)	Cd1—O3—C9—C10	−151.1 (4)
C3—C4—C5—C6	0.8 (7)

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x+1, −y+3, −z+2; (iii) x, −y+3, z−1/2; (iv) −x+1, y, −z+3/2; (v) x, y+1, z; (vi) −x+1, y+1, −z+3/2; (vii) x, y−1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O2^iv	0.86 (2)	2.34 (2)	3.175 (5)	163 (4)
N1—H1B···O4^i	0.91 (2)	2.21 (3)	3.003 (5)	146 (4)
N1—H1B···O4^viii	0.91 (2)	2.38 (4)	3.029 (5)	128 (4)
N2—H2A···O3^vii	0.86 (2)	2.30 (2)	3.111 (5)	158 (4)
N2—H2B···O3^i	0.86 (2)	2.64 (2)	3.458 (5)	161 (4)
N2—H2B···O4^i	0.86 (2)	2.55 (4)	2.973 (5)	111 (3)
C8—H8C···O3^i	0.98	2.61	3.295 (7)	127

Symmetry codes: (i) −x+1, −y+2, −z+2; (iv) −x+1, y, −z+3/2; (vii) x, y−1, z; (viii) x, −y+2, z−1/2.

(II) Poly[[(µ₂-acetato-κ²O:O')(acetato-κ²O,O')(µ₂-benzene-1,3-diamine-κ²N:N')cadmium] hemihydrate]

Crystal data

[Cd(C2H3O2)2(C6H8N2)]·0.5H2O	F(000) = 1384
Mr = 695.28	Dx = 1.843 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 20.777 (6) Å	Cell parameters from 2588 reflections
b = 8.2374 (18) Å	θ = 2.7–23.5°
c = 15.002 (4) Å	µ = 1.75 mm^−1
β = 102.583 (9)°	T = 200 K
V = 2505.9 (11) Å^3	Needle, clear brown
Z = 4	0.40 × 0.08 × 0.08 mm

Data collection

Bruker SMART X2S benchtop diffractometer	2443 independent reflections
Radiation source: sealed microfocus tube	1859 reflections with I > 2σ(I)
Doubly curved silicon crystal monochromator	Rint = 0.057
Detector resolution: 8.3330 pixels mm^-1	θmax = 26.0°, θmin = 2.7°
ω scans	h = −25→25
Absorption correction: multi-scan (SADABS; Bruker, 2013)	k = −9→10
Tmin = 0.69, Tmax = 0.87	l = −18→11
8942 measured reflections

Refinement

Refinement on F^2	6 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.037	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.095	w = 1/[σ^2(Fo^2) + (0.0489P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.001
2443 reflections	Δρmax = 0.86 e Å^−3
180 parameters	Δρmin = −1.02 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	Uiso*/Ueq
Cd1	0.69991 (2)	0.34064 (4)	0.80989 (2)	0.02831 (14)
O1	0.68026 (16)	0.1764 (4)	0.9313 (2)	0.0381 (9)
O2	0.59435 (17)	0.3087 (4)	0.8546 (2)	0.0436 (9)
O3	0.80578 (15)	0.3370 (3)	0.7917 (3)	0.0357 (8)
O4	0.79978 (15)	0.6013 (4)	0.7691 (2)	0.0375 (8)
O5	0.5	0.5121 (7)	0.75	0.0581 (16)
H5	0.517 (3)	0.455 (4)	0.792 (2)	0.09 (2)*
N1	0.63907 (19)	0.5002 (5)	0.6938 (3)	0.0281 (9)
HN1A	0.6021 (14)	0.522 (5)	0.708 (3)	0.039 (15)*
HN1B	0.649 (2)	0.605 (3)	0.701 (3)	0.039 (14)*
N2	0.7361 (2)	0.4639 (5)	0.4277 (3)	0.0328 (9)
HN2A	0.750 (2)	0.394 (5)	0.393 (3)	0.044 (11)*
HN2B	0.7682 (17)	0.526 (5)	0.457 (3)	0.044 (11)*
C1	0.6204 (2)	0.2190 (6)	0.9196 (3)	0.0316 (11)
C2	0.5810 (3)	0.1613 (6)	0.9855 (4)	0.0553 (16)
H2A	0.5764	0.2496	1.0275	0.083*
H2B	0.6034	0.0692	1.0204	0.083*
H2C	0.5372	0.1272	0.952	0.083*
C3	0.8315 (2)	0.4712 (5)	0.7778 (3)	0.0283 (10)
C4	0.9037 (2)	0.4701 (6)	0.7760 (4)	0.0423 (13)
H4A	0.9093	0.5044	0.7156	0.064*
H4B	0.9213	0.3602	0.7888	0.064*
H4C	0.9275	0.5451	0.8224	0.064*
C5	0.6364 (2)	0.4410 (5)	0.6031 (3)	0.0276 (10)
C6	0.6875 (2)	0.4739 (5)	0.5613 (3)	0.0292 (11)
H6	0.7238	0.5375	0.5921	0.035*
C7	0.6866 (2)	0.4152 (5)	0.4748 (3)	0.0314 (11)
C8	0.6335 (3)	0.3195 (6)	0.4305 (4)	0.0463 (14)
H8	0.6327	0.2769	0.3714	0.056*
C9	0.5833 (3)	0.2881 (7)	0.4720 (4)	0.0573 (17)
H9	0.5473	0.2237	0.4413	0.069*
C10	0.5832 (3)	0.3481 (5)	0.5588 (4)	0.0436 (14)
H10	0.5475	0.3258	0.5871	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0331 (2)	0.0280 (2)	0.0254 (2)	0.00293 (14)	0.00988 (14)	−0.00140 (14)
O1	0.0347 (19)	0.045 (2)	0.036 (2)	0.0083 (15)	0.0105 (16)	0.0041 (15)
O2	0.043 (2)	0.049 (2)	0.038 (2)	0.0063 (16)	0.0066 (17)	0.0087 (16)
O3	0.0333 (17)	0.0217 (17)	0.056 (2)	−0.0019 (13)	0.0175 (17)	0.0015 (15)
O4	0.0414 (19)	0.0292 (17)	0.047 (2)	0.0059 (15)	0.0204 (17)	0.0114 (15)
O5	0.044 (3)	0.065 (4)	0.058 (4)	0	−0.004 (3)	0
N1	0.032 (2)	0.029 (2)	0.026 (2)	−0.0001 (19)	0.0113 (17)	0.0008 (17)
N2	0.041 (2)	0.036 (2)	0.024 (2)	−0.0003 (19)	0.0143 (18)	−0.0007 (18)
C1	0.033 (3)	0.035 (3)	0.028 (3)	−0.006 (2)	0.011 (2)	−0.005 (2)
C2	0.041 (3)	0.073 (4)	0.054 (4)	0.004 (3)	0.014 (3)	0.014 (3)
C3	0.033 (2)	0.033 (3)	0.021 (2)	−0.001 (2)	0.0095 (19)	−0.0018 (18)
C4	0.036 (3)	0.045 (3)	0.045 (3)	−0.006 (2)	0.007 (2)	0.004 (2)
C5	0.034 (2)	0.025 (2)	0.022 (2)	0.0006 (19)	0.002 (2)	0.0044 (17)
C6	0.029 (2)	0.030 (2)	0.027 (2)	−0.0059 (19)	0.002 (2)	0.0020 (19)
C7	0.041 (3)	0.025 (2)	0.029 (3)	0.004 (2)	0.011 (2)	0.0054 (19)
C8	0.070 (4)	0.043 (3)	0.027 (3)	−0.020 (3)	0.013 (3)	−0.008 (2)
C9	0.070 (4)	0.064 (4)	0.037 (3)	−0.041 (3)	0.009 (3)	−0.014 (3)
C10	0.044 (3)	0.052 (3)	0.035 (3)	−0.025 (2)	0.012 (2)	−0.001 (2)

Geometric parameters (Å, º)

Cd1—O3	2.275 (3)	C1—C2	1.492 (8)
Cd1—O4^i	2.301 (3)	C2—H2A	0.98
Cd1—N1	2.324 (4)	C2—H2B	0.98
Cd1—O1	2.374 (4)	C2—H2C	0.98
Cd1—N2^ii	2.388 (4)	C3—C4	1.506 (6)
Cd1—O2	2.443 (4)	C4—H4A	0.98
O1—C1	1.268 (5)	C4—H4B	0.98
O2—C1	1.249 (5)	C4—H4C	0.98
O3—C3	1.265 (5)	C5—C6	1.374 (6)
O4—C3	1.250 (5)	C5—C10	1.388 (6)
O4—Cd1^iii	2.301 (3)	C6—C7	1.381 (6)
O5—H5	0.808 (18)	C6—H6	0.95
N1—C5	1.435 (6)	C7—C8	1.401 (6)
N1—HN1A	0.859 (19)	C8—C9	1.350 (8)
N1—HN1B	0.886 (19)	C8—H8	0.95
N2—C7	1.425 (6)	C9—C10	1.394 (8)
N2—Cd1^iv	2.388 (4)	C9—H9	0.95
N2—HN2A	0.870 (19)	C10—H10	0.95
N2—HN2B	0.877 (19)
O3—Cd1—O4^i	79.37 (11)	C1—C2—H2A	109.5
O3—Cd1—N1	107.45 (13)	C1—C2—H2B	109.5
O4^i—Cd1—N1	99.25 (13)	H2A—C2—H2B	109.5
O3—Cd1—O1	114.63 (11)	C1—C2—H2C	109.5
O4^i—Cd1—O1	85.82 (12)	H2A—C2—H2C	109.5
N1—Cd1—O1	137.80 (13)	H2B—C2—H2C	109.5
O3—Cd1—N2^ii	86.63 (14)	O4—C3—O3	122.3 (4)
O4^i—Cd1—N2^ii	157.39 (13)	O4—C3—C4	120.5 (4)
N1—Cd1—N2^ii	101.86 (14)	O3—C3—C4	117.1 (4)
O1—Cd1—N2^ii	84.00 (13)	C3—C4—H4A	109.5
O3—Cd1—O2	168.71 (11)	C3—C4—H4B	109.5
O4^i—Cd1—O2	98.78 (12)	H4A—C4—H4B	109.5
N1—Cd1—O2	83.83 (13)	C3—C4—H4C	109.5
O1—Cd1—O2	54.09 (11)	H4A—C4—H4C	109.5
N2^ii—Cd1—O2	91.49 (13)	H4B—C4—H4C	109.5
C1—O1—Cd1	93.7 (3)	C6—C5—C10	120.3 (5)
C1—O2—Cd1	91.0 (3)	C6—C5—N1	119.4 (4)
C3—O3—Cd1	117.6 (3)	C10—C5—N1	120.3 (5)
C3—O4—Cd1^iii	136.7 (3)	C5—C6—C7	120.4 (4)
C5—N1—Cd1	114.9 (3)	C5—C6—H6	119.8
C5—N1—HN1A	117 (3)	C7—C6—H6	119.8
Cd1—N1—HN1A	108 (3)	C6—C7—C8	119.4 (5)
C5—N1—HN1B	114 (3)	C6—C7—N2	120.2 (4)
Cd1—N1—HN1B	113 (3)	C8—C7—N2	120.1 (5)
HN1A—N1—HN1B	88 (4)	C9—C8—C7	119.8 (5)
C7—N2—Cd1^iv	114.3 (3)	C9—C8—H8	120.1
C7—N2—HN2A	119 (3)	C7—C8—H8	120.1
Cd1^iv—N2—HN2A	96 (3)	C8—C9—C10	121.4 (5)
C7—N2—HN2B	118 (4)	C8—C9—H9	119.3
Cd1^iv—N2—HN2B	94 (3)	C10—C9—H9	119.3
HN2A—N2—HN2B	111 (5)	C5—C10—C9	118.7 (5)
O2—C1—O1	121.0 (5)	C5—C10—H10	120.6
O2—C1—C2	120.0 (4)	C9—C10—H10	120.6
O1—C1—C2	119.0 (4)
Cd1—O2—C1—O1	−4.6 (4)	N1—C5—C6—C7	178.6 (4)
Cd1—O2—C1—C2	174.9 (4)	C5—C6—C7—C8	−1.0 (7)
Cd1—O1—C1—O2	4.8 (5)	C5—C6—C7—N2	173.2 (4)
Cd1—O1—C1—C2	−174.8 (4)	Cd1^iv—N2—C7—C6	−103.9 (4)
Cd1^iii—O4—C3—O3	−148.4 (4)	Cd1^iv—N2—C7—C8	70.2 (5)
Cd1^iii—O4—C3—C4	34.3 (6)	C6—C7—C8—C9	1.1 (8)
Cd1—O3—C3—O4	−3.8 (6)	N2—C7—C8—C9	−173.1 (5)
Cd1—O3—C3—C4	173.5 (3)	C7—C8—C9—C10	−0.4 (9)
Cd1—N1—C5—C6	−82.6 (4)	C6—C5—C10—C9	0.6 (7)
Cd1—N1—C5—C10	95.9 (4)	N1—C5—C10—C9	−177.9 (5)
C10—C5—C6—C7	0.1 (6)	C8—C9—C10—C5	−0.5 (9)

Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) x, −y+1, z+1/2; (iii) −x+3/2, y+1/2, −z+3/2; (iv) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5···O2	0.81 (2)	2.06 (4)	2.788 (5)	149 (7)
N1—HN1A···O5	0.86 (2)	2.34 (2)	3.183 (4)	166 (4)
N1—HN1B···O3^iii	0.89 (2)	2.12 (2)	2.991 (5)	166 (5)
N2—HN2A···O4^iv	0.87 (2)	2.32 (4)	3.012 (6)	137 (4)
N2—HN2B···O1^iii	0.88 (2)	2.17 (3)	2.994 (5)	156 (5)
C6—H6···O1^iii	0.95	2.39	3.195 (5)	142

Symmetry codes: (iii) −x+3/2, y+1/2, −z+3/2; (iv) x, −y+1, z−1/2.