Acta Crystallographica Section E
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Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Bis(μ-4-formylbenzoato)-κ³O,O′:O′;κ³O:O,O′-bis[(4-formylbenzoato-κ²O,O′)(imidazole-κN)cadmium(II)] dihydrate

Z.-P. Deng, S. Gao and S. W. Ng

In the molecule of the title compound, [Cd₂(C₈H₅O₃)₄(C₃H₄N₂)₄]·2H₂O, two carboxylate groups chelate to the Cd^II atom. In addition, one carboxylate group also functions as a bridging ligand, forming a centrosymmetric dinuclear complex. The Cd^II atom is in a seven-coordinate pentagonal–bipyramidal coordination environment, in which the N atoms of the donor ligand occupy the axial sites.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046241/lh2237sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046241/lh2237Isup2.hkl Contains datablock I

CCDC reference: 630094

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
H-atom completeness 91%
Disorder in main residue
R factor = 0.033
wR factor = 0.102
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1W'   ..  O1W"    ..       1.91 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O1W"    ..       2.80 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O1W     ..       2.83 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O1W'    ..       2.84 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT430_ALERT_2_B Short Inter D...A Contact  O1W'   ..  O1W     ..       2.83 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O1W"    ..       2.72 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT432_ALERT_2_B Short Inter X...Y Contact  C21'   ..  O1W'    ..       2.89 Ang.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.558     0.846
            Tmin(prime) and Tmax expected:      0.701     0.841
            RR(prime) =      0.791
            Please check that your absorption correction is appropriate.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N4'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O1W"
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O1W'    ..       2.89 Ang.

Author Response: The water is disordered over three sites, O1w, O1w' and O1w".

PLAT432_ALERT_2_C Short Inter X...Y Contact  C21'   ..  O1W"    ..       2.97 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3

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:C44 H40 Cd2 N8 O14
            Atom count from the _atom_site data:  C44 H36 Cd2 N8 O13.98
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  C44 H40 Cd2 N8 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H         80.00     72.00    8.00
           Cd         4.00      4.00    0.00
           N         16.00     16.00    0.00
           O         28.00     27.96    0.04
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

   1 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

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

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Bis(µ-4-formylbenzoato)-κ³O,O':O';κ³O:O,O'-bis[(4-formylbenzoato- κ²O,O')(imidazole-κN)cadmium(II)] dihydrate top

Crystal data top

[Cd₂(C₈H₅O₃)₄(C₃H₄N₂)₄]·2H₂O	F(000) = 1136
M_r = 1129.64	D_x = 1.571 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 19189 reflections
a = 12.354 (4) Å	θ = 3.0–27.5°
b = 13.241 (5) Å	µ = 0.96 mm⁻¹
c = 14.769 (4) Å	T = 293 K
β = 98.784 (13)°	Prism, colorless
V = 2387.7 (14) Å³	0.36 × 0.28 × 0.18 mm
Z = 2

Data collection top

Rigaku RAXIS-RAPID IP diffractometer	5455 independent reflections
Radiation source: fine-focus sealed tube	4434 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.025
ω scans	θ_max = 27.5°, θ_min = 3.0°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −16→16
T_min = 0.558, T_max = 0.846	k = −17→17
22942 measured reflections	l = −19→19

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.102	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.072P)²] where P = (F_o² + 2F_c²)/3
5455 reflections	(Δ/σ)_max = 0.001
322 parameters	Δρ_max = 0.80 e Å⁻³
92 restraints	Δρ_min = −0.45 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.603802 (14)	0.389610 (14)	0.506592 (12)	0.04434 (9)
O1	0.7955 (2)	0.38202 (17)	0.55403 (18)	0.0649 (6)
O2	0.72830 (18)	0.23327 (19)	0.51243 (18)	0.0753 (6)
O3	1.314 (10)	0.163 (14)	0.686 (18)	0.1173 (18)	0.50
O3'	1.314 (10)	0.164 (14)	0.687 (18)	0.1173 (18)	0.50
O5	0.45672 (16)	0.27320 (16)	0.44922 (16)	0.0632 (5)
O6	−0.087 (2)	0.1305 (9)	0.3102 (14)	0.084 (4)	0.50
O6'	−0.099 (2)	0.1325 (9)	0.3386 (14)	0.084 (4)	0.50
N1	0.58061 (19)	0.36381 (19)	0.65234 (16)	0.0504 (5)
N2	0.5172 (3)	0.3245 (2)	0.77685 (19)	0.0778 (9)
H2n	0.4724	0.3079	0.8135	0.093*
N3	0.6397 (2)	0.4304 (2)	0.36687 (15)	0.0573 (6)
C1	0.8056 (2)	0.2896 (3)	0.5444 (2)	0.0563 (7)
C2	0.9179 (2)	0.2434 (2)	0.5739 (2)	0.0537 (6)
C3	1.0063 (3)	0.3051 (3)	0.6025 (2)	0.0643 (8)
H3	0.9962	0.3747	0.6032	0.077*
C4	1.1086 (3)	0.2662 (3)	0.6297 (2)	0.0687 (8)
H4	1.1675	0.3091	0.6481	0.082*
C5	1.1241 (3)	0.1630 (3)	0.6299 (2)	0.0659 (8)
C6	1.0373 (3)	0.1006 (3)	0.6009 (3)	0.0757 (10)
H6	1.0476	0.0311	0.6000	0.091*
C7	0.9338 (3)	0.1410 (3)	0.5729 (3)	0.0692 (9)
H7	0.8750	0.0983	0.5534	0.083*
C8	1.2337 (3)	0.1187 (4)	0.6600 (4)	0.0905 (13)
H8	1.2392	0.0487	0.6581	0.109*	0.50
H8'	1.2393	0.0487	0.6579	0.109*	0.50
C9	0.3829 (2)	0.3401 (2)	0.44423 (16)	0.0442 (5)
C10	0.2664 (2)	0.3077 (2)	0.41586 (17)	0.0453 (5)
C11	0.1838 (3)	0.3795 (2)	0.3963 (2)	0.0597 (8)
H11	0.2007	0.4479	0.4015	0.072*
C12	0.0770 (3)	0.3492 (3)	0.3694 (3)	0.0687 (8)
H12	0.0221	0.3974	0.3560	0.082*
C13	0.0508 (2)	0.2480 (3)	0.3621 (2)	0.0583 (7)
C14	0.1324 (2)	0.1767 (3)	0.3820 (2)	0.0631 (8)
H14	0.1152	0.1083	0.3774	0.076*
C15	0.2398 (2)	0.2065 (2)	0.4087 (2)	0.0587 (7)
H15	0.2944	0.1580	0.4218	0.070*
C16	−0.0645 (3)	0.2156 (3)	0.3322 (3)	0.0797 (10)
H16	−0.1205	0.2628	0.3305	0.096*	0.50
H16'	−0.1131	0.2647	0.3056	0.096*	0.50
C17	0.6618 (3)	0.3661 (3)	0.7232 (2)	0.0656 (8)
H17	0.7340	0.3829	0.7190	0.079*
C18	0.6256 (3)	0.3410 (3)	0.8006 (2)	0.0701 (9)
H18	0.6664	0.3360	0.8588	0.084*
C19	0.4919 (3)	0.3382 (3)	0.6871 (2)	0.0630 (8)
H19	0.4222	0.3309	0.6537	0.076*
N4	0.6121 (6)	0.4335 (11)	0.2174 (3)	0.0854 (18)	0.50
H4n	0.5797	0.4307	0.1617	0.103*	0.50
C20	0.7373 (4)	0.4441 (6)	0.3371 (4)	0.0584 (14)	0.50
H20	0.8050	0.4513	0.3738	0.070*	0.50
C21	0.7181 (6)	0.4455 (8)	0.2431 (4)	0.075 (2)	0.50
H21	0.7705	0.4535	0.2046	0.090*	0.50
C22	0.5619 (4)	0.4262 (9)	0.2928 (4)	0.0639 (18)	0.50
H22	0.4871	0.4195	0.2931	0.077*	0.50
N4'	0.7427 (5)	0.4795 (6)	0.2662 (4)	0.0854 (18)	0.50
H4n'	0.7977	0.5008	0.2423	0.103*	0.50
C20'	0.5852 (5)	0.4143 (8)	0.2825 (4)	0.0584 (14)	0.50
H20'	0.5157	0.3859	0.2692	0.070*	0.50
C21'	0.6462 (7)	0.4456 (10)	0.2200 (3)	0.075 (2)	0.50
H21'	0.6261	0.4443	0.1567	0.090*	0.50
C22'	0.7369 (4)	0.4737 (3)	0.3563 (2)	0.0639 (18)	0.50
H22'	0.7903	0.4956	0.4034	0.077*	0.50
O1w	0.4720 (4)	0.4043 (3)	0.0565 (2)	0.0910 (17)	0.33
O1w'	0.5529 (4)	0.4058 (3)	0.0318 (2)	0.0910 (17)	0.33
O1w"	0.6890 (4)	0.4736 (3)	0.0291 (2)	0.0910 (17)	0.33
O4	0.40545 (16)	0.42966 (17)	0.46301 (15)	0.0557 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.04192 (13)	0.04652 (14)	0.04371 (13)	−0.00220 (7)	0.00374 (8)	0.00091 (7)
O1	0.0569 (13)	0.0602 (15)	0.0767 (15)	0.0166 (10)	0.0076 (11)	0.0032 (10)
O2	0.0523 (12)	0.0662 (15)	0.1042 (18)	0.0035 (11)	0.0020 (12)	0.0062 (13)
O3	0.0554 (17)	0.125 (3)	0.166 (5)	0.0058 (19)	−0.002 (2)	0.033 (3)
O3'	0.0554 (17)	0.125 (3)	0.166 (5)	0.0058 (19)	−0.002 (2)	0.033 (3)
O5	0.0415 (10)	0.0514 (12)	0.0933 (15)	−0.0029 (9)	−0.0012 (10)	−0.0057 (11)
O6	0.056 (6)	0.089 (2)	0.101 (11)	−0.026 (2)	−0.012 (7)	0.016 (3)
O6'	0.056 (6)	0.089 (2)	0.101 (11)	−0.026 (2)	−0.012 (7)	0.016 (3)
N1	0.0484 (12)	0.0521 (13)	0.0492 (12)	0.0004 (10)	0.0028 (10)	0.0054 (10)
N2	0.106 (2)	0.0673 (19)	0.0664 (16)	0.0026 (17)	0.0344 (17)	0.0171 (14)
N3	0.0663 (15)	0.0539 (14)	0.0519 (12)	−0.0020 (12)	0.0101 (12)	0.0032 (11)
C1	0.0505 (15)	0.0604 (18)	0.0596 (16)	0.0094 (14)	0.0133 (13)	0.0086 (14)
C2	0.0524 (15)	0.0523 (16)	0.0581 (15)	0.0073 (12)	0.0142 (12)	0.0071 (12)
C3	0.0579 (17)	0.0549 (18)	0.079 (2)	0.0026 (14)	0.0080 (15)	−0.0007 (15)
C4	0.0571 (17)	0.066 (2)	0.081 (2)	−0.0008 (15)	0.0059 (16)	0.0022 (16)
C5	0.0522 (16)	0.071 (2)	0.0748 (19)	0.0110 (15)	0.0115 (15)	0.0122 (16)
C6	0.060 (2)	0.053 (2)	0.113 (3)	0.0100 (15)	0.012 (2)	0.0094 (18)
C7	0.0504 (16)	0.0554 (18)	0.100 (3)	0.0008 (14)	0.0062 (17)	0.0072 (17)
C8	0.059 (2)	0.090 (3)	0.122 (4)	0.015 (2)	0.012 (2)	0.027 (2)
C9	0.0436 (13)	0.0469 (15)	0.0408 (12)	−0.0054 (11)	0.0022 (10)	−0.0012 (10)
C10	0.0427 (12)	0.0457 (14)	0.0464 (12)	−0.0052 (11)	0.0029 (10)	−0.0035 (10)
C11	0.0517 (16)	0.0464 (16)	0.079 (2)	−0.0005 (12)	0.0037 (15)	−0.0058 (13)
C12	0.0487 (16)	0.060 (2)	0.094 (2)	0.0077 (14)	−0.0003 (16)	−0.0028 (17)
C13	0.0438 (14)	0.0653 (19)	0.0627 (16)	−0.0058 (13)	−0.0017 (12)	0.0020 (14)
C14	0.0516 (15)	0.0505 (17)	0.084 (2)	−0.0098 (13)	−0.0016 (15)	0.0002 (15)
C15	0.0447 (14)	0.0458 (16)	0.0818 (19)	−0.0032 (12)	−0.0022 (13)	−0.0012 (14)
C16	0.0485 (17)	0.083 (3)	0.101 (3)	−0.0068 (18)	−0.0082 (17)	0.005 (2)
C17	0.0570 (18)	0.087 (2)	0.0501 (15)	−0.0006 (16)	−0.0014 (13)	0.0000 (15)
C18	0.083 (2)	0.081 (2)	0.0440 (14)	0.006 (2)	0.0017 (15)	0.0023 (15)
C19	0.0595 (17)	0.067 (2)	0.0631 (17)	−0.0038 (15)	0.0105 (14)	0.0147 (15)
N4	0.116 (4)	0.082 (4)	0.064 (3)	0.010 (4)	0.032 (3)	0.011 (3)
C20	0.076 (3)	0.054 (3)	0.049 (3)	0.011 (3)	0.020 (2)	−0.004 (2)
C21	0.109 (6)	0.077 (4)	0.041 (3)	0.001 (7)	0.021 (4)	0.000 (3)
C22	0.085 (4)	0.058 (4)	0.054 (3)	0.010 (3)	0.026 (3)	−0.009 (2)
N4'	0.116 (4)	0.082 (4)	0.064 (3)	0.010 (4)	0.032 (3)	0.011 (3)
C20'	0.076 (3)	0.054 (3)	0.049 (3)	0.011 (3)	0.020 (2)	−0.004 (2)
C21'	0.109 (6)	0.077 (4)	0.041 (3)	0.001 (7)	0.021 (4)	0.000 (3)
C22'	0.085 (4)	0.058 (4)	0.054 (3)	0.010 (3)	0.026 (3)	−0.009 (2)
O1w	0.131 (5)	0.060 (3)	0.072 (3)	0.019 (3)	−0.017 (3)	−0.0161 (19)
O1w'	0.131 (5)	0.060 (3)	0.072 (3)	0.019 (3)	−0.017 (3)	−0.0161 (19)
O1w"	0.131 (5)	0.060 (3)	0.072 (3)	0.019 (3)	−0.017 (3)	−0.0161 (19)
O4	0.0510 (11)	0.0465 (11)	0.0670 (11)	−0.0091 (9)	0.0007 (9)	−0.0074 (10)

Geometric parameters (Å, º) top

Cd1—O1	2.367 (3)	C8—H8'	0.9300
Cd1—O2	2.573 (2)	C9—O4	1.240 (4)
Cd1—O4	2.494 (2)	C9—C10	1.500 (4)
Cd1—O4ⁱ	2.441 (2)	C10—C15	1.380 (4)
Cd1—O5	2.434 (2)	C10—C11	1.392 (4)
Cd1—N1	2.241 (2)	C11—C12	1.379 (4)
Cd1—N3	2.242 (2)	C11—H11	0.9300
O1—C1	1.240 (4)	C12—C13	1.378 (5)
O2—C1	1.246 (4)	C12—H12	0.9300
O3—C8	1.169 (8)	C13—C14	1.381 (5)
O3'—C8	1.169 (8)	C13—C16	1.488 (4)
O5—C9	1.265 (3)	C14—C15	1.382 (4)
O6—C16	1.194 (8)	C14—H14	0.9300
O6'—C16	1.191 (8)	C15—H15	0.9300
N1—C19	1.324 (4)	C16—H16	0.9300
N1—C17	1.335 (4)	C16—H16'	0.9299
N2—C19	1.327 (4)	C17—C18	1.332 (5)
N2—C18	1.349 (5)	C17—H17	0.9300
N2—H2n	0.8600	C18—H18	0.9300
N3—C20'	1.340 (5)	C19—H19	0.9300
N3—C22	1.342 (5)	N4—C21	1.317 (6)
N3—C20	1.357 (5)	N4—C22	1.357 (6)
N3—C22'	1.361 (5)	N4—H4n	0.8600
C1—C2	1.518 (4)	C20—C21	1.372 (6)
C2—C7	1.371 (5)	C20—H20	0.9300
C2—C3	1.378 (4)	C21—H21	0.9300
C3—C4	1.367 (5)	C22—H22	0.9300
C3—H3	0.9300	N4'—C22'	1.345 (5)
C4—C5	1.379 (5)	N4'—C21'	1.356 (6)
C4—H4	0.9300	N4'—H4n'	0.8600
C5—C6	1.369 (5)	C20'—C21'	1.344 (6)
C5—C8	1.481 (5)	C20'—H20'	0.9300
C6—C7	1.389 (5)	C21'—H21'	0.9300
C6—H6	0.9300	C22'—H22'	0.9300
C7—H7	0.9300	O4—Cd1ⁱ	2.441 (2)
C8—H8	0.9300

O1—Cd1—O2	52.40 (8)	O4—C9—O5	121.4 (2)
O1—Cd1—O4	169.98 (7)	O4—C9—C10	120.6 (2)
O1—Cd1—O4ⁱ	93.44 (7)	O5—C9—C10	117.9 (2)
O1—Cd1—O5	137.40 (7)	C15—C10—C11	119.3 (3)
O1—Cd1—N1	88.75 (9)	C15—C10—C9	120.4 (3)
O1—Cd1—N3	87.31 (9)	C11—C10—C9	120.3 (3)
O2—Cd1—O4	137.62 (7)	C12—C11—C10	120.0 (3)
O2—Cd1—O4ⁱ	145.83 (7)	C12—C11—H11	120.0
O2—Cd1—O5	85.00 (8)	C10—C11—H11	120.0
O2—Cd1—N1	90.49 (9)	C13—C12—C11	120.5 (3)
O2—Cd1—N3	91.34 (9)	C13—C12—H12	119.7
O4—Cd1—O4ⁱ	76.54 (7)	C11—C12—H12	119.7
O4—Cd1—O5	52.62 (7)	C12—C13—C14	119.6 (3)
O4—Cd1—N1	90.90 (8)	C12—C13—C16	120.4 (3)
O4—Cd1—N3	92.05 (8)	C14—C13—C16	120.1 (3)
O4ⁱ—Cd1—O5	129.16 (7)	C13—C14—C15	120.2 (3)
O4ⁱ—Cd1—N1	87.50 (8)	C13—C14—H14	119.9
O4ⁱ—Cd1—N3	87.40 (9)	C15—C14—H14	119.9
O5—Cd1—N1	92.28 (8)	C10—C15—C14	120.4 (3)
O5—Cd1—N3	94.24 (9)	C10—C15—H15	119.8
N1—Cd1—N3	173.36 (9)	C14—C15—H15	119.8
C1—O1—Cd1	97.0 (2)	O6'—C16—C13	125.6 (16)
C1—O2—Cd1	87.14 (19)	O6—C16—C13	121.5 (16)
C9—O5—Cd1	94.00 (16)	O6—C16—H16	119.2
C19—N1—C17	105.7 (3)	C13—C16—H16	119.2
C19—N1—Cd1	130.3 (2)	O6'—C16—H16'	117.5
C17—N1—Cd1	123.9 (2)	C18—C17—N1	110.8 (3)
C19—N2—C18	108.1 (3)	C18—C17—H17	124.6
C19—N2—H2n	125.9	N1—C17—H17	124.6
C18—N2—H2n	125.9	C17—C18—N2	105.5 (3)
C22—N3—C20	107.6 (3)	C17—C18—H18	127.2
C20'—N3—C22'	106.7 (3)	N2—C18—H18	127.2
C20'—N3—Cd1	132.5 (3)	N1—C19—N2	109.8 (3)
C22—N3—Cd1	121.5 (3)	N1—C19—H19	125.1
C20—N3—Cd1	129.9 (3)	N2—C19—H19	125.1
C22'—N3—Cd1	120.62 (19)	C21—N4—C22	109.3 (4)
O1—C1—O2	123.4 (3)	C21—N4—H4n	125.3
O1—C1—C2	117.9 (3)	C22—N4—H4n	125.3
O2—C1—C2	118.7 (3)	N3—C20—C21	107.8 (4)
C7—C2—C3	118.8 (3)	N3—C20—H20	126.1
C7—C2—C1	121.5 (3)	C21—C20—H20	126.1
C3—C2—C1	119.7 (3)	N4—C21—C20	107.5 (4)
C4—C3—C2	121.4 (3)	N4—C21—H21	126.3
C4—C3—H3	119.3	C20—C21—H21	126.3
C2—C3—H3	119.3	N3—C22—N4	107.8 (4)
C3—C4—C5	119.7 (3)	N3—C22—H22	126.1
C3—C4—H4	120.1	N4—C22—H22	126.1
C5—C4—H4	120.1	C22'—N4'—C21'	107.7 (4)
C6—C5—C4	119.6 (3)	C22'—N4'—H4n'	126.2
C6—C5—C8	119.5 (4)	C21'—N4'—H4n'	126.2
C4—C5—C8	120.9 (4)	N3—C20'—C21'	109.6 (4)
C5—C6—C7	120.2 (3)	N3—C20'—H20'	125.2
C5—C6—H6	119.9	C21'—C20'—H20'	125.2
C7—C6—H6	119.9	C20'—C21'—N4'	107.4 (4)
C2—C7—C6	120.3 (3)	C20'—C21'—H21'	126.3
C2—C7—H7	119.9	N4'—C21'—H21'	126.3
C6—C7—H7	119.9	N4'—C22'—N3	108.6 (3)
O3'—C8—C5	126 (10)	N4'—C22'—H22'	125.7
O3—C8—C5	126 (10)	N3—C22'—H22'	125.7
O3—C8—H8	116.9	C9—O4—Cd1ⁱ	164.53 (18)
C5—C8—H8	116.9	C9—O4—Cd1	91.86 (16)
O3'—C8—H8'	117.0	Cd1ⁱ—O4—Cd1	103.46 (7)
C5—C8—H8'	117.0

N1—Cd1—O1—C1	89.5 (2)	C6—C5—C8—O3	180 (17)
N3—Cd1—O1—C1	−95.8 (2)	C4—C5—C8—O3	1 (17)
O5—Cd1—O1—C1	−2.5 (3)	Cd1—O5—C9—O4	2.8 (3)
O4ⁱ—Cd1—O1—C1	176.93 (19)	Cd1—O5—C9—C10	−176.45 (19)
O4—Cd1—O1—C1	177.6 (3)	O4—C9—C10—C15	−170.0 (3)
O2—Cd1—O1—C1	−2.07 (17)	O5—C9—C10—C15	9.3 (4)
N1—Cd1—O2—C1	−85.99 (19)	O4—C9—C10—C11	10.1 (4)
N3—Cd1—O2—C1	87.62 (19)	O5—C9—C10—C11	−170.6 (3)
O1—Cd1—O2—C1	2.05 (17)	C15—C10—C11—C12	−0.6 (5)
O5—Cd1—O2—C1	−178.23 (19)	C9—C10—C11—C12	179.3 (3)
O4ⁱ—Cd1—O2—C1	0.3 (3)	C10—C11—C12—C13	0.4 (6)
O4—Cd1—O2—C1	−177.86 (16)	C11—C12—C13—C14	0.0 (5)
N1—Cd1—O5—C9	87.88 (17)	C11—C12—C13—C16	−179.5 (3)
N3—Cd1—O5—C9	−90.85 (17)	C12—C13—C14—C15	−0.3 (5)
O1—Cd1—O5—C9	178.51 (15)	C16—C13—C14—C15	179.2 (3)
O4ⁱ—Cd1—O5—C9	−0.7 (2)	C11—C10—C15—C14	0.3 (5)
O4—Cd1—O5—C9	−1.51 (14)	C9—C10—C15—C14	−179.6 (3)
O2—Cd1—O5—C9	178.18 (17)	C13—C14—C15—C10	0.2 (5)
O1—Cd1—N1—C19	−165.7 (3)	C12—C13—C16—O6'	−166.2 (11)
O5—Cd1—N1—C19	−28.3 (3)	C14—C13—C16—O6'	14.3 (12)
O4ⁱ—Cd1—N1—C19	100.8 (3)	C12—C13—C16—O6	166.9 (11)
O4—Cd1—N1—C19	24.3 (3)	C14—C13—C16—O6	−12.5 (12)
O2—Cd1—N1—C19	−113.3 (3)	C19—N1—C17—C18	0.9 (4)
O1—Cd1—N1—C17	9.8 (3)	Cd1—N1—C17—C18	−175.5 (2)
O5—Cd1—N1—C17	147.2 (3)	N1—C17—C18—N2	−1.2 (4)
O4ⁱ—Cd1—N1—C17	−83.7 (3)	C19—N2—C18—C17	0.9 (4)
O4—Cd1—N1—C17	−160.2 (3)	C17—N1—C19—N2	−0.3 (4)
O2—Cd1—N1—C17	62.2 (3)	Cd1—N1—C19—N2	175.8 (2)
O1—Cd1—N3—C20'	150.1 (6)	C18—N2—C19—N1	−0.4 (4)
O5—Cd1—N3—C20'	12.8 (6)	C20'—N3—C20—C21	7.0 (9)
O4ⁱ—Cd1—N3—C20'	−116.3 (6)	C22—N3—C20—C21	−1.6 (8)
O4—Cd1—N3—C20'	−39.9 (6)	C22'—N3—C20—C21	−123.2 (13)
O2—Cd1—N3—C20'	97.9 (6)	Cd1—N3—C20—C21	166.6 (5)
O1—Cd1—N3—C22	165.2 (6)	C22—N4—C21—C20	1.1 (14)
O5—Cd1—N3—C22	27.8 (6)	N3—C20—C21—N4	0.3 (11)
O4ⁱ—Cd1—N3—C22	−101.3 (6)	C20'—N3—C22—N4	−30 (2)
O4—Cd1—N3—C22	−24.8 (6)	C20—N3—C22—N4	2.3 (10)
O2—Cd1—N3—C22	112.9 (6)	C22'—N3—C22—N4	21.9 (11)
O1—Cd1—N3—C20	−1.6 (5)	Cd1—N3—C22—N4	−167.1 (7)
O5—Cd1—N3—C20	−139.0 (5)	C21—N4—C22—N3	−2.1 (14)
O4ⁱ—Cd1—N3—C20	91.9 (5)	C22—N3—C20'—C21'	133 (3)
O4—Cd1—N3—C20	168.4 (5)	C20—N3—C20'—C21'	−15.6 (11)
O2—Cd1—N3—C20	−53.9 (5)	C22'—N3—C20'—C21'	0.5 (10)
O1—Cd1—N3—C22'	−24.1 (3)	Cd1—N3—C20'—C21'	−174.3 (7)
O5—Cd1—N3—C22'	−161.5 (3)	N3—C20'—C21'—N4'	1.8 (13)
O4ⁱ—Cd1—N3—C22'	69.4 (3)	C22'—N4'—C21'—C20'	−3.4 (12)
O4—Cd1—N3—C22'	145.9 (3)	C21'—N4'—C22'—N3	3.8 (8)
O2—Cd1—N3—C22'	−76.4 (3)	C20'—N3—C22'—N4'	−2.7 (6)
Cd1—O1—C1—O2	4.1 (3)	C22—N3—C22'—N4'	−16.0 (8)
Cd1—O1—C1—C2	−175.6 (2)	C20—N3—C22'—N4'	50.0 (10)
Cd1—O2—C1—O1	−3.7 (3)	Cd1—N3—C22'—N4'	172.9 (4)
Cd1—O2—C1—C2	175.9 (2)	O5—C9—O4—Cd1ⁱ	−174.9 (5)
O1—C1—C2—C7	174.4 (3)	C10—C9—O4—Cd1ⁱ	4.3 (8)
O2—C1—C2—C7	−5.3 (5)	O5—C9—O4—Cd1	−2.7 (3)
O1—C1—C2—C3	−5.6 (4)	C10—C9—O4—Cd1	176.5 (2)
O2—C1—C2—C3	174.7 (3)	N1—Cd1—O4—C9	−90.65 (16)
C7—C2—C3—C4	−0.2 (5)	N3—Cd1—O4—C9	95.31 (16)
C1—C2—C3—C4	179.8 (3)	O1—Cd1—O4—C9	−178.5 (4)
C2—C3—C4—C5	−0.7 (5)	O5—Cd1—O4—C9	1.53 (14)
C3—C4—C5—C6	1.3 (5)	O4ⁱ—Cd1—O4—C9	−177.86 (19)
C3—C4—C5—C8	−179.3 (4)	O2—Cd1—O4—C9	1.1 (2)
C4—C5—C6—C7	−1.0 (6)	N1—Cd1—O4—Cd1ⁱ	87.21 (9)
C8—C5—C6—C7	179.6 (4)	N3—Cd1—O4—Cd1ⁱ	−86.84 (10)
C3—C2—C7—C6	0.5 (5)	O1—Cd1—O4—Cd1ⁱ	−0.7 (5)
C1—C2—C7—C6	−179.5 (3)	O5—Cd1—O4—Cd1ⁱ	179.39 (12)
C5—C6—C7—C2	0.1 (6)	O4ⁱ—Cd1—O4—Cd1ⁱ	0.0
C6—C5—C8—O3'	−179 (17)	O2—Cd1—O4—Cd1ⁱ	178.92 (9)
C4—C5—C8—O3'	1 (17)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2n···O5ⁱⁱ	0.86	2.31	3.049 (4)	144
N4—H4n···O1w	0.86	1.92	2.746 (7)	162
N4—H4n···O1w′	0.86	1.92	2.753 (6)	161

Symmetry code: (ii) x, −y+1/2, z+1/2.

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