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The hydro­thermally prepared title compound, [Co(C26H28N4)(H2O)2]2NO3·C13H14N2·H2O, (I), consists of infinite one-dimensional chains containing two independent Co2+ centers, each octahedrally coordinated by two water mol­ecules and four bridging 1,3-bis(4-pyridyl)­propane (bpp) ligands. The chains are linked into infinite two-dimensional layers by hydrogen bonding, via an uncoordinated bpp molecule, and further into a three-dimensional framework via interstitial nitrate anions and water mol­ecules. (I) is isostructural to the Ni analog previously reported [Krishnamohan Sharma et al., (2000). Cryst. Eng. 3, 201–208].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019330/lh6105sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019330/lh6105Isup2.hkl
Contains datablock I

CCDC reference: 225654

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.004 Å
  • H-atom completeness 96%
  • Disorder in solvent or counterion
  • R factor = 0.047
  • wR factor = 0.123
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O4 .. O9B = 2.66 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.629 0.909 Tmin' and Tmax expected: 0.760 0.908 RR' = 0.827 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 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 ............. 0.82 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N7 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N8 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 10.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O9A PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O9B PLAT354_ALERT_3_C Short O-H Bond (0.82A) O2 - H2WA = 0.71 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
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:C39 H48 Co1 N8 O9 Atom count from the _atom_site data: C39 H46 Co1 N8 O9 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 C39 H48 Co N8 O9 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 78.00 78.00 0.00 H 96.00 92.00 4.00 Co 2.00 2.00 0.00 N 16.00 16.00 0.00 O 18.00 18.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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

Computing details top

Data collection: SMART-NT (Bruker, 1999); cell refinement: SAINT-Plus-NT (Bruker, 1999); data reduction: SAINT-Plus-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: ATOMS (Dowty, 2001); software used to prepare material for publication: SHELXTL (Sheldrick, 1997b).

catena-(bis(µ2-1,3-bis(4-pyridyl)propane-N,N')-diaqua-cobalt(II)) 1,3-bis(4-pyridyl)propane monohydrate dinitrate top
Crystal data top
[Co(C26H28N4)(H2O)2]C13H14N2·2NO3·H2OZ = 2
Mr = 831.78F(000) = 874
Triclinic, P1Dx = 1.345 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.0177 (6) ÅCell parameters from 8261 reflections
b = 10.8091 (6) Åθ = 2.3–26.4°
c = 21.8916 (12) ŵ = 0.48 mm1
α = 76.104 (1)°T = 294 K
β = 85.504 (1)°Irregular, orange
γ = 63.301 (1)°0.56 × 0.38 × 0.20 mm
V = 2054.6 (2) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
8371 independent reflections
Radiation source: fine-focus sealed tube5361 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
ω and φ scansθmax = 26.4°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS, Bruker, 1999)
h = 1212
Tmin = 0.629, Tmax = 0.909k = 1312
16276 measured reflectionsl = 2727
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.047Hydrogen site location: geom and difmap
wR(F2) = 0.124H atoms treated by a mixture of independent and constrained refinement
S = 0.96 w = 1/[σ2(Fo2) + (0.0649P)2]
where P = (Fo2 + 2Fc2)/3
8371 reflections(Δ/σ)max = 0.001
543 parametersΔρmax = 0.50 e Å3
0 restraintsΔρmin = 0.34 e Å3
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.00000.50000.50000.03549 (13)
Co20.50000.50000.00000.03703 (13)
C10.1942 (3)0.2216 (3)0.45235 (12)0.0517 (7)
H10.10280.22000.44980.062*
C20.3135 (3)0.1324 (3)0.42379 (12)0.0547 (7)
H20.30060.07470.40170.066*
C30.4523 (3)0.1280 (2)0.42774 (10)0.0416 (6)
C40.4638 (3)0.2091 (3)0.46471 (11)0.0460 (6)
H40.55650.20420.47200.055*
C50.3382 (3)0.2980 (3)0.49104 (11)0.0442 (6)
H50.34970.35230.51550.053*
C60.5819 (3)0.0427 (3)0.39161 (11)0.0514 (7)
H6A0.59190.05330.39910.062*
H6B0.67330.03690.40700.062*
C70.5619 (3)0.1087 (3)0.32034 (11)0.0506 (7)
H7A0.64540.04730.29920.061*
H7B0.47150.11270.30500.061*
C80.5524 (3)0.2572 (3)0.30303 (11)0.0550 (7)
H8A0.46550.32050.32190.066*
H8B0.64040.25480.32000.066*
C90.6506 (3)0.3575 (3)0.13362 (11)0.0476 (6)
H90.73570.35130.11150.057*
C100.6649 (3)0.3074 (3)0.19813 (11)0.0513 (7)
H100.75790.26920.21830.062*
C110.5416 (3)0.3140 (3)0.23281 (11)0.0464 (6)
C120.4077 (3)0.3716 (3)0.19910 (11)0.0531 (7)
H120.32120.37800.22000.064*
C130.4021 (3)0.4191 (3)0.13505 (11)0.0498 (7)
H130.31050.45670.11380.060*
C140.1539 (3)0.6929 (3)0.01486 (11)0.0473 (6)
H140.13950.63410.00600.057*
C150.0321 (3)0.7859 (3)0.04114 (11)0.0491 (7)
H150.06060.78680.03860.059*
C160.0470 (3)0.8775 (3)0.07116 (10)0.0439 (6)
C170.1879 (3)0.8710 (3)0.07133 (11)0.0470 (6)
H170.20350.93350.08910.056*
C180.3047 (3)0.7733 (3)0.04557 (11)0.0445 (6)
H180.39850.77030.04770.053*
C190.0784 (3)0.9722 (3)0.10571 (11)0.0554 (7)
H19A0.17041.01550.08060.067*
H19B0.05711.04780.11160.067*
C200.0992 (3)0.8888 (3)0.17018 (11)0.0561 (7)
H20A0.18430.95220.18990.067*
H20B0.12090.81360.16420.067*
C210.0373 (3)0.8242 (3)0.21360 (11)0.0649 (8)
H21A0.12090.75700.19480.078*
H21B0.06230.89900.21740.078*
C220.0360 (3)0.7422 (3)0.38662 (11)0.0448 (6)
H220.06380.79030.41900.054*
C230.0258 (3)0.8162 (3)0.32756 (11)0.0502 (7)
H230.04760.91170.32070.060*
C240.0167 (3)0.7490 (3)0.27844 (11)0.0506 (7)
C250.0402 (3)0.6080 (3)0.29170 (11)0.0589 (8)
H250.06490.55890.25980.071*
C260.0268 (3)0.5415 (3)0.35245 (11)0.0528 (7)
H260.04320.44720.36020.063*
N10.2017 (2)0.3106 (2)0.48357 (8)0.0396 (5)
N20.5212 (2)0.4144 (2)0.10120 (8)0.0404 (5)
N30.2916 (2)0.6822 (2)0.01759 (8)0.0405 (5)
N40.0085 (2)0.6050 (2)0.40074 (8)0.0403 (5)
N50.3154 (3)0.3338 (3)0.42851 (11)0.0662 (7)
N60.4233 (3)0.1410 (3)0.07806 (12)0.0679 (7)
N70.1107 (4)0.1925 (5)0.3876 (2)0.1062 (12)
N80.0532 (3)0.5180 (4)0.11824 (14)0.0765 (8)
O10.1366 (2)0.41115 (19)0.48337 (10)0.0460 (5)
H1WA0.185 (4)0.377 (3)0.5124 (15)0.084 (11)*
H1WB0.142 (3)0.390 (3)0.4541 (13)0.049 (9)*
O20.3746 (2)0.3917 (2)0.00523 (10)0.0474 (5)
H2WA0.318 (3)0.407 (3)0.0272 (13)0.045 (9)*
H2WB0.392 (3)0.311 (4)0.0179 (15)0.084 (11)*
O30.1120 (3)0.3059 (3)0.37198 (15)0.1160 (10)
O40.0588 (5)0.1049 (4)0.3585 (3)0.214 (3)
O50.1735 (6)0.1747 (6)0.4371 (2)0.203 (2)
O60.0221 (3)0.5023 (3)0.15314 (13)0.1196 (10)
O70.1600 (3)0.4240 (3)0.08725 (13)0.1116 (10)
O80.0250 (3)0.6403 (4)0.1173 (2)0.1696 (17)
O9A0.1405 (8)0.2357 (16)0.2640 (3)0.148 (4)0.69 (3)
O9B0.084 (4)0.164 (3)0.2568 (14)0.204 (18)0.31 (3)
C270.4473 (4)0.4346 (3)0.41781 (14)0.0727 (9)
H270.47490.52660.44170.087*
C280.5453 (3)0.4141 (3)0.37464 (13)0.0582 (7)
H280.63480.49040.36920.070*
C290.5099 (3)0.2771 (3)0.33874 (11)0.0455 (6)
C300.3729 (3)0.1716 (3)0.34940 (13)0.0575 (7)
H300.34220.07850.32630.069*
C310.2815 (3)0.2039 (3)0.39432 (14)0.0642 (8)
H310.19090.13020.40090.077*
C320.6170 (3)0.2524 (3)0.29171 (12)0.0577 (7)
H32A0.71100.28190.31340.069*
H32B0.57740.15120.27300.069*
C330.6467 (3)0.3312 (3)0.23971 (12)0.0602 (8)
H33A0.67450.43080.25850.072*
H33B0.73060.32570.21610.072*
C340.5127 (3)0.2728 (3)0.19449 (13)0.0624 (8)
H34A0.53250.33710.16710.075*
H34B0.42560.26840.21840.075*
C350.5360 (4)0.0226 (4)0.06889 (13)0.0663 (8)
H350.59740.03080.03560.080*
C360.5703 (3)0.1130 (3)0.10482 (12)0.0593 (7)
H360.65150.19230.09570.071*
C370.4794 (3)0.1270 (3)0.15499 (12)0.0546 (7)
C380.3626 (3)0.0038 (3)0.16578 (14)0.0644 (8)
H380.30010.00780.19910.077*
C390.3393 (4)0.1258 (3)0.12651 (15)0.0713 (9)
H390.25980.20740.13460.086*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0375 (2)0.0355 (3)0.0296 (2)0.0137 (2)0.00642 (17)0.00762 (18)
Co20.0376 (2)0.0391 (3)0.0292 (2)0.0157 (2)0.00062 (18)0.00125 (18)
C10.0406 (14)0.0517 (16)0.0630 (17)0.0165 (13)0.0049 (12)0.0231 (13)
C20.0518 (17)0.0503 (17)0.0601 (17)0.0133 (14)0.0026 (13)0.0285 (13)
C30.0454 (14)0.0324 (13)0.0296 (12)0.0071 (11)0.0061 (10)0.0008 (10)
C40.0400 (14)0.0440 (15)0.0464 (14)0.0149 (12)0.0039 (11)0.0054 (12)
C50.0458 (15)0.0431 (14)0.0394 (13)0.0155 (12)0.0028 (11)0.0107 (11)
C60.0557 (16)0.0385 (14)0.0374 (13)0.0055 (12)0.0110 (11)0.0037 (11)
C70.0588 (16)0.0433 (15)0.0347 (13)0.0115 (13)0.0119 (11)0.0085 (11)
C80.0747 (19)0.0552 (17)0.0320 (13)0.0288 (15)0.0023 (12)0.0046 (11)
C90.0440 (14)0.0536 (16)0.0392 (13)0.0210 (13)0.0032 (11)0.0023 (11)
C100.0485 (15)0.0575 (17)0.0397 (14)0.0209 (13)0.0080 (11)0.0008 (12)
C110.0615 (16)0.0408 (14)0.0347 (13)0.0225 (13)0.0023 (11)0.0058 (10)
C120.0509 (15)0.0598 (17)0.0396 (14)0.0228 (14)0.0097 (12)0.0017 (12)
C130.0460 (14)0.0557 (16)0.0390 (13)0.0191 (13)0.0004 (11)0.0027 (12)
C140.0441 (15)0.0468 (15)0.0463 (14)0.0174 (13)0.0031 (11)0.0069 (11)
C150.0377 (14)0.0515 (16)0.0484 (15)0.0161 (13)0.0003 (11)0.0014 (12)
C160.0440 (14)0.0429 (14)0.0279 (12)0.0106 (12)0.0009 (10)0.0049 (10)
C170.0549 (16)0.0472 (15)0.0366 (13)0.0206 (13)0.0043 (11)0.0105 (11)
C180.0439 (14)0.0492 (15)0.0385 (13)0.0216 (13)0.0039 (11)0.0058 (11)
C190.0488 (15)0.0508 (16)0.0412 (14)0.0059 (13)0.0044 (11)0.0001 (12)
C200.0468 (15)0.0629 (18)0.0393 (14)0.0126 (14)0.0092 (11)0.0044 (12)
C210.0604 (17)0.087 (2)0.0394 (14)0.0345 (17)0.0055 (12)0.0021 (14)
C220.0508 (15)0.0427 (15)0.0358 (13)0.0169 (12)0.0044 (11)0.0089 (11)
C230.0582 (16)0.0429 (15)0.0428 (14)0.0208 (13)0.0026 (12)0.0016 (11)
C240.0445 (14)0.0635 (18)0.0350 (13)0.0216 (14)0.0025 (11)0.0009 (12)
C250.0677 (18)0.0640 (19)0.0341 (13)0.0182 (15)0.0097 (12)0.0174 (13)
C260.0679 (18)0.0452 (15)0.0413 (14)0.0218 (14)0.0070 (12)0.0111 (12)
N10.0420 (11)0.0389 (11)0.0344 (10)0.0156 (10)0.0068 (8)0.0089 (8)
N20.0422 (11)0.0413 (11)0.0320 (10)0.0165 (9)0.0022 (8)0.0031 (8)
N30.0442 (12)0.0409 (11)0.0314 (10)0.0170 (10)0.0005 (8)0.0029 (8)
N40.0454 (11)0.0396 (12)0.0314 (10)0.0159 (10)0.0063 (8)0.0084 (8)
N50.0652 (16)0.0750 (18)0.0666 (16)0.0395 (15)0.0202 (13)0.0195 (13)
N60.0771 (18)0.0551 (16)0.0665 (16)0.0338 (15)0.0129 (14)0.0084 (12)
N70.075 (2)0.113 (3)0.153 (4)0.048 (3)0.015 (2)0.052 (3)
N80.0572 (17)0.072 (2)0.096 (2)0.0236 (16)0.0102 (15)0.0193 (17)
O10.0488 (11)0.0510 (12)0.0434 (11)0.0243 (9)0.0094 (9)0.0181 (9)
O20.0481 (11)0.0460 (12)0.0463 (11)0.0234 (9)0.0061 (9)0.0000 (9)
O30.112 (2)0.091 (2)0.147 (3)0.0372 (19)0.0242 (18)0.0385 (19)
O40.173 (4)0.138 (3)0.344 (6)0.015 (3)0.014 (4)0.181 (4)
O50.218 (5)0.296 (6)0.186 (4)0.189 (5)0.023 (4)0.071 (4)
O60.107 (2)0.157 (3)0.107 (2)0.058 (2)0.0360 (16)0.0398 (18)
O70.0906 (18)0.0836 (18)0.146 (2)0.0293 (15)0.0563 (17)0.0002 (16)
O80.088 (2)0.115 (3)0.296 (5)0.018 (2)0.052 (3)0.066 (3)
O9A0.091 (4)0.212 (8)0.106 (4)0.051 (5)0.011 (3)0.011 (4)
O9B0.098 (16)0.147 (18)0.223 (16)0.022 (11)0.057 (13)0.036 (13)
C270.086 (2)0.063 (2)0.0634 (19)0.0378 (19)0.0085 (17)0.0016 (15)
C280.0508 (16)0.0555 (17)0.0566 (16)0.0182 (14)0.0050 (13)0.0046 (13)
C290.0487 (15)0.0495 (15)0.0426 (13)0.0270 (13)0.0023 (11)0.0065 (11)
C300.0613 (18)0.0488 (17)0.0629 (17)0.0260 (15)0.0021 (14)0.0108 (13)
C310.0564 (18)0.064 (2)0.076 (2)0.0272 (16)0.0124 (15)0.0246 (16)
C320.0526 (16)0.0655 (18)0.0566 (16)0.0321 (15)0.0006 (13)0.0046 (14)
C330.0665 (18)0.0518 (17)0.0501 (16)0.0218 (15)0.0094 (13)0.0015 (13)
C340.088 (2)0.0554 (18)0.0524 (16)0.0422 (17)0.0020 (15)0.0070 (13)
C350.078 (2)0.078 (2)0.0476 (16)0.047 (2)0.0038 (14)0.0033 (15)
C360.0704 (19)0.0630 (19)0.0472 (15)0.0361 (16)0.0024 (13)0.0029 (13)
C370.0684 (18)0.0534 (17)0.0476 (15)0.0344 (16)0.0108 (13)0.0024 (12)
C380.0667 (19)0.065 (2)0.0618 (18)0.0348 (17)0.0040 (15)0.0052 (15)
C390.071 (2)0.0566 (19)0.081 (2)0.0261 (17)0.0050 (17)0.0091 (16)
Geometric parameters (Å, º) top
Co1—O1i2.0871 (19)C20—H20A0.9700
Co1—O12.0871 (19)C20—H20B0.9700
Co1—N4i2.1850 (17)C21—C241.506 (3)
Co1—N42.1850 (17)C21—H21A0.9700
Co1—N1i2.2194 (19)C21—H21B0.9700
Co1—N12.2194 (19)C22—N41.341 (3)
Co2—O2ii2.0897 (19)C22—C231.370 (3)
Co2—O22.0897 (19)C22—H220.9300
Co2—N2ii2.1731 (17)C23—C241.375 (4)
Co2—N22.1731 (17)C23—H230.9300
Co2—N32.2202 (19)C24—C251.392 (4)
Co2—N3ii2.2202 (19)C25—C261.380 (3)
C1—N11.337 (3)C25—H250.9300
C1—C21.373 (4)C26—N41.336 (3)
C1—H10.9300C26—H260.9300
C2—C31.379 (4)N5—C311.324 (3)
C2—H20.9300N5—C271.330 (4)
C3—C41.372 (3)N6—C351.320 (4)
C3—C61.508 (3)N6—C391.327 (4)
C4—C51.380 (3)N7—O41.170 (5)
C4—H40.9300N7—O31.185 (4)
C5—N11.331 (3)N7—O51.230 (5)
C5—H50.9300N8—O71.201 (3)
C6—C71.539 (3)N8—O61.203 (3)
C6—H6A0.9700N8—O81.227 (4)
C6—H6B0.9700O1—H1WA0.88 (3)
C7—C81.518 (3)O1—H1WB0.74 (3)
C7—H7A0.9700O2—H2WA0.71 (3)
C7—H7B0.9700O2—H2WB0.84 (3)
C8—C111.505 (3)O9A—O9B1.19 (5)
C8—H8A0.9700C27—C281.363 (4)
C8—H8B0.9700C27—H270.9300
C9—N21.334 (3)C28—C291.395 (4)
C9—C101.379 (3)C28—H280.9300
C9—H90.9300C29—C301.382 (4)
C10—C111.382 (3)C29—C321.496 (3)
C10—H100.9300C30—C311.382 (4)
C11—C121.384 (4)C30—H300.9300
C12—C131.369 (3)C31—H310.9300
C12—H120.9300C32—C331.515 (4)
C13—N21.342 (3)C32—H32A0.9700
C13—H130.9300C32—H32B0.9700
C14—N31.336 (3)C33—C341.526 (4)
C14—C151.377 (3)C33—H33A0.9700
C14—H140.9300C33—H33B0.9700
C15—C161.377 (4)C34—C371.504 (3)
C15—H150.9300C34—H34A0.9700
C16—C171.381 (3)C34—H34B0.9700
C16—C191.505 (3)C35—C361.386 (4)
C17—C181.369 (3)C35—H350.9300
C17—H170.9300C36—C371.395 (4)
C18—N31.335 (3)C36—H360.9300
C18—H180.9300C37—C381.381 (4)
C19—C201.536 (3)C38—C391.384 (4)
C19—H19A0.9700C38—H380.9300
C19—H19B0.9700C39—H390.9300
C20—C211.512 (3)
O1i—Co1—O1180.0C21—C20—H20A109.1
O1i—Co1—N4i92.59 (8)C19—C20—H20A109.1
O1—Co1—N4i87.41 (8)C21—C20—H20B109.1
O1i—Co1—N487.41 (8)C19—C20—H20B109.1
O1—Co1—N492.59 (8)H20A—C20—H20B107.8
N4i—Co1—N4180.0C24—C21—C20113.6 (2)
O1i—Co1—N1i90.48 (7)C24—C21—H21A108.8
O1—Co1—N1i89.52 (7)C20—C21—H21A108.8
N4i—Co1—N1i89.72 (7)C24—C21—H21B108.8
N4—Co1—N1i90.28 (7)C20—C21—H21B108.8
O1i—Co1—N189.52 (7)H21A—C21—H21B107.7
O1—Co1—N190.48 (7)N4—C22—C23124.2 (2)
N4i—Co1—N190.28 (7)N4—C22—H22117.9
N4—Co1—N189.72 (7)C23—C22—H22117.9
N1i—Co1—N1180.00 (9)C22—C23—C24119.9 (2)
O2ii—Co2—O2180.00 (11)C22—C23—H23120.0
O2ii—Co2—N2ii88.03 (8)C24—C23—H23120.0
O2—Co2—N2ii91.97 (8)C23—C24—C25116.7 (2)
O2ii—Co2—N291.97 (8)C23—C24—C21121.6 (3)
O2—Co2—N288.03 (8)C25—C24—C21121.8 (3)
N2ii—Co2—N2180.00 (12)C26—C25—C24119.7 (2)
O2ii—Co2—N390.97 (8)C26—C25—H25120.2
O2—Co2—N389.03 (8)C24—C25—H25120.2
N2ii—Co2—N392.96 (7)N4—C26—C25123.7 (2)
N2—Co2—N387.04 (7)N4—C26—H26118.2
O2ii—Co2—N3ii89.03 (8)C25—C26—H26118.2
O2—Co2—N3ii90.97 (8)C5—N1—C1115.3 (2)
N2ii—Co2—N3ii87.04 (7)C5—N1—Co1120.99 (16)
N2—Co2—N3ii92.96 (7)C1—N1—Co1122.00 (16)
N3—Co2—N3ii180.00 (9)C9—N2—C13116.00 (19)
N1—C1—C2123.9 (2)C9—N2—Co2122.80 (15)
N1—C1—H1118.0C13—N2—Co2121.19 (15)
C2—C1—H1118.0C18—N3—C14115.7 (2)
C1—C2—C3120.2 (3)C18—N3—Co2117.69 (16)
C1—C2—H2119.9C14—N3—Co2125.10 (17)
C3—C2—H2119.9C26—N4—C22115.8 (2)
C4—C3—C2116.1 (2)C26—N4—Co1125.88 (16)
C4—C3—C6122.3 (2)C22—N4—Co1117.93 (15)
C2—C3—C6121.6 (2)C31—N5—C27115.5 (3)
C3—C4—C5120.2 (2)C35—N6—C39115.8 (2)
C3—C4—H4119.9O4—N7—O3124.3 (6)
C5—C4—H4119.9O4—N7—O5121.6 (6)
N1—C5—C4123.9 (2)O3—N7—O5114.0 (5)
N1—C5—H5118.0O7—N8—O6125.4 (4)
C4—C5—H5118.0O7—N8—O8117.0 (3)
C3—C6—C7112.27 (19)O6—N8—O8117.4 (3)
C3—C6—H6A109.1Co1—O1—H1WA125 (2)
C7—C6—H6A109.1Co1—O1—H1WB126 (2)
C3—C6—H6B109.1H1WA—O1—H1WB108 (3)
C7—C6—H6B109.1Co2—O2—H2WA130 (2)
H6A—C6—H6B107.9Co2—O2—H2WB124 (2)
C8—C7—C6113.5 (2)H2WA—O2—H2WB106 (3)
C8—C7—H7A108.9N5—C27—C28125.3 (3)
C6—C7—H7A108.9N5—C27—H27117.4
C8—C7—H7B108.9C28—C27—H27117.4
C6—C7—H7B108.9C27—C28—C29119.2 (3)
H7A—C7—H7B107.7C27—C28—H28120.4
C11—C8—C7111.5 (2)C29—C28—H28120.4
C11—C8—H8A109.3C30—C29—C28116.0 (2)
C7—C8—H8A109.3C30—C29—C32124.1 (2)
C11—C8—H8B109.3C28—C29—C32119.9 (2)
C7—C8—H8B109.3C31—C30—C29120.2 (3)
H8A—C8—H8B108.0C31—C30—H30119.9
N2—C9—C10123.5 (2)C29—C30—H30119.9
N2—C9—H9118.2N5—C31—C30123.8 (3)
C10—C9—H9118.2N5—C31—H31118.1
C9—C10—C11120.2 (2)C30—C31—H31118.1
C9—C10—H10119.9C29—C32—C33113.5 (2)
C11—C10—H10119.9C29—C32—H32A108.9
C10—C11—C12116.3 (2)C33—C32—H32A108.9
C10—C11—C8122.1 (2)C29—C32—H32B108.9
C12—C11—C8121.6 (2)C33—C32—H32B108.9
C13—C12—C11120.3 (2)H32A—C32—H32B107.7
C13—C12—H12119.9C32—C33—C34113.3 (2)
C11—C12—H12119.9C32—C33—H33A108.9
N2—C13—C12123.8 (2)C34—C33—H33A108.9
N2—C13—H13118.1C32—C33—H33B108.9
C12—C13—H13118.1C34—C33—H33B108.9
N3—C14—C15123.8 (2)H33A—C33—H33B107.7
N3—C14—H14118.1C37—C34—C33112.1 (2)
C15—C14—H14118.1C37—C34—H34A109.2
C14—C15—C16120.3 (2)C33—C34—H34A109.2
C14—C15—H15119.9C37—C34—H34B109.2
C16—C15—H15119.9C33—C34—H34B109.2
C15—C16—C17115.8 (2)H34A—C34—H34B107.9
C15—C16—C19122.7 (2)N6—C35—C36125.4 (3)
C17—C16—C19121.3 (3)N6—C35—H35117.3
C18—C17—C16120.7 (2)C36—C35—H35117.3
C18—C17—H17119.7C35—C36—C37118.0 (3)
C16—C17—H17119.7C35—C36—H36121.0
N3—C18—C17123.7 (2)C37—C36—H36121.0
N3—C18—H18118.2C38—C37—C36117.3 (2)
C17—C18—H18118.2C38—C37—C34123.4 (3)
C16—C19—C20111.6 (2)C36—C37—C34119.3 (3)
C16—C19—H19A109.3C37—C38—C39119.4 (3)
C20—C19—H19A109.3C37—C38—H38120.3
C16—C19—H19B109.3C39—C38—H38120.3
C20—C19—H19B109.3N6—C39—C38124.1 (3)
H19A—C19—H19B108.0N6—C39—H39117.9
C21—C20—C19112.5 (2)C38—C39—H39117.9
N1—C1—C2—C31.8 (4)O2—Co2—N2—C9134.5 (2)
C1—C2—C3—C44.3 (4)N3—Co2—N2—C9136.4 (2)
C1—C2—C3—C6173.7 (2)N3ii—Co2—N2—C943.6 (2)
C2—C3—C4—C55.5 (3)O2ii—Co2—N2—C13132.9 (2)
C6—C3—C4—C5172.5 (2)O2—Co2—N2—C1347.1 (2)
C3—C4—C5—N10.7 (4)N3—Co2—N2—C1342.0 (2)
C4—C3—C6—C7107.3 (3)N3ii—Co2—N2—C13138.0 (2)
C2—C3—C6—C770.5 (3)C17—C18—N3—C141.2 (3)
C3—C6—C7—C861.5 (3)C17—C18—N3—Co2165.37 (18)
C6—C7—C8—C11176.9 (2)C15—C14—N3—C182.9 (3)
N2—C9—C10—C110.3 (4)C15—C14—N3—Co2162.51 (17)
C9—C10—C11—C120.4 (4)O2ii—Co2—N3—C1821.60 (16)
C9—C10—C11—C8178.4 (2)O2—Co2—N3—C18158.40 (16)
C7—C8—C11—C1097.8 (3)N2ii—Co2—N3—C18109.68 (16)
C7—C8—C11—C1280.0 (3)N2—Co2—N3—C1870.32 (16)
C10—C11—C12—C130.4 (4)O2ii—Co2—N3—C14173.26 (18)
C8—C11—C12—C13178.3 (2)O2—Co2—N3—C146.74 (18)
C11—C12—C13—N20.3 (4)N2ii—Co2—N3—C1485.18 (18)
N3—C14—C15—C161.6 (4)N2—Co2—N3—C1494.82 (18)
C14—C15—C16—C171.5 (3)C25—C26—N4—C222.2 (4)
C14—C15—C16—C19174.4 (2)C25—C26—N4—Co1170.4 (2)
C15—C16—C17—C183.1 (3)C23—C22—N4—C261.9 (4)
C19—C16—C17—C18172.9 (2)C23—C22—N4—Co1171.33 (19)
C16—C17—C18—N31.9 (4)O1i—Co1—N4—C26125.5 (2)
C15—C16—C19—C2077.1 (3)O1—Co1—N4—C2654.5 (2)
C17—C16—C19—C2098.6 (3)N1i—Co1—N4—C26144.0 (2)
C16—C19—C20—C2162.0 (3)N1—Co1—N4—C2636.0 (2)
C19—C20—C21—C24176.7 (2)O1i—Co1—N4—C2246.94 (18)
N4—C22—C23—C240.8 (4)O1—Co1—N4—C22133.06 (18)
C22—C23—C24—C253.1 (4)N1i—Co1—N4—C2243.53 (18)
C22—C23—C24—C21176.7 (2)N1—Co1—N4—C22136.47 (18)
C20—C21—C24—C2395.1 (3)C31—N5—C27—C281.2 (5)
C20—C21—C24—C2585.1 (3)N5—C27—C28—C291.4 (5)
C23—C24—C25—C262.8 (4)C27—C28—C29—C301.4 (4)
C21—C24—C25—C26177.0 (2)C27—C28—C29—C32179.3 (3)
C24—C25—C26—N40.1 (4)C28—C29—C30—C311.3 (4)
C4—C5—N1—C15.2 (3)C32—C29—C30—C31179.4 (3)
C4—C5—N1—Co1159.94 (17)C27—N5—C31—C301.1 (5)
C2—C1—N1—C56.5 (4)C29—C30—C31—N51.2 (5)
C2—C1—N1—Co1158.5 (2)C30—C29—C32—C33117.4 (3)
O1i—Co1—N1—C53.73 (17)C28—C29—C32—C3361.9 (3)
O1—Co1—N1—C5176.27 (17)C29—C32—C33—C3469.7 (3)
N4i—Co1—N1—C588.85 (17)C32—C33—C34—C3768.7 (3)
N4—Co1—N1—C591.15 (17)C39—N6—C35—C361.0 (4)
O1i—Co1—N1—C1160.43 (19)N6—C35—C36—C370.1 (4)
O1—Co1—N1—C119.57 (19)C35—C36—C37—C380.9 (4)
N4i—Co1—N1—C1106.98 (18)C35—C36—C37—C34179.4 (3)
N4—Co1—N1—C173.02 (18)C33—C34—C37—C38103.9 (3)
C10—C9—N2—C131.0 (4)C33—C34—C37—C3675.8 (3)
C10—C9—N2—Co2177.55 (19)C36—C37—C38—C391.1 (4)
C12—C13—N2—C91.0 (4)C34—C37—C38—C39179.2 (3)
C12—C13—N2—Co2177.6 (2)C35—N6—C39—C380.8 (5)
O2ii—Co2—N2—C945.5 (2)C37—C38—C39—N60.2 (5)
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1WA···N5iii0.88 (3)1.90 (3)2.767 (3)170 (3)
O1—H1WB···O30.74 (3)2.15 (3)2.879 (4)169 (3)
O2—H2WA···O70.71 (3)2.05 (3)2.757 (3)172 (3)
O2—H2WB···N60.84 (3)1.90 (3)2.736 (3)173 (3)
Symmetry code: (iii) x, y, z+1.
 

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