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In the complex, bis­[N,N'-bis­(pyridin-2-yl­methyl)­pyrazine-2,3-dicarbox­amide]­cobalt(III) tris­(perchlorate) aceto­nitrile 3.5-solvate, [Co(C18H16N6O2)2](ClO4)3·3.5CH3CN, the result of the reaction of Co(ClO4)2 with the ligand N,N'-bis­(pyridin-2-yl­methyl)­pyrazine-2,3-dicarbox­amide, the CoII atom has been oxidized to CoIII and has a slightly distorted octahedral coordination geometry. In each ligand, one amide NH proton has been transferred to a non-coordinated pyridine ring, thereby producing a zwitterion. This proton is hydrogen bonded to the carbonyl O atom of the adjacent deprotonated (pyridin-2-yl­methyl)­amide substiutent involved in coordin­ation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000431/fl6077sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000431/fl6077Isup2.hkl
Contains datablock I

CCDC reference: 234799

Key indicators

  • Single-crystal X-ray study
  • T = 153 K
  • Mean [sigma](C-C) = 0.009 Å
  • Disorder in solvent or counterion
  • R factor = 0.048
  • wR factor = 0.119
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Author Response: ...With the Stoe Image Plate diffraction System Mark I it is only possible to access a maximum of ca. 93% of the Ewald sphere in the triclinic system, if maximum atomic resolution, 0.81 \%A, is to be obtained. Here Theta max. was 26.02\%.
PLAT214_ALERT_2_A Atom O37     (Anion/Solvent) ADP max/min Ratio         6.60 prolat
Author Response: ...This concerns a highly disordered perchlorate anion where I have tried to split the atoms to componsate for the disorder. Unfortunattely atom O37 is prolate.
PLAT773_ALERT_2_A Suspect C-C Bond in CIF    C52    -   C52      =       1.96 Ang.
Author Response: ...This concerns a partially occupied acteonitrile molecule which is disorderd about a center of symmetry.

Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 39 Perc.
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 26.02 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 9551 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 10347 Completeness (_total/calc) 92.31% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.99 Ratio PLAT221_ALERT_4_C Large Solvent/Anion O Ueq(max)/Ueq(min) ... 3.91 Ratio PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... O31 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... O36 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... O37 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3A PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3B PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C42 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C45 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C48 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C51 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O32 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C22 - C32 = 1.53 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O2 .. C4 = 2.98 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O4 .. C24 = 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O34 .. C52 = 2.96 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C8 .. C51 = 3.18 Ang. PLAT731_ALERT_1_C Bond Calc 0.90(6), Rep 0.90(2) ...... 3.00 su-Rat N6 -H6N 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.87(7), Rep 0.88(2) ...... 3.50 su-Rat N25 -H25N 1.555 1.555
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 28 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 13 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: EXPOSE (Stoe & Cie, 2000); cell refinement: CELL (Stoe & Cie, 2000); data reduction: INTEGRATE (Stoe & Cie, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

bis[N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide]cobalt(III) tris(perchlorate) acetonitrile 3.5-solvate top
Crystal data top
[Co(C18H16N6O2)2](ClO4)3·3.5C2H3NZ = 2
Mr = 1197.71F(000) = 1230
Triclinic, P1Dx = 1.519 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 13.174 (5) ÅCell parameters from 6268 reflections
b = 14.061 (5) Åθ = 1.9–26.0°
c = 15.905 (5) ŵ = 0.56 mm1
α = 100.197 (5)°T = 153 K
β = 111.189 (5)°Rod, dark_red
γ = 99.505 (5)°0.50 × 0.25 × 0.15 mm
V = 2618.0 (16) Å3
Data collection top
Stoe IPDS
diffractometer
3742 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.087
Graphite monochromatorθmax = 26.0°, θmin = 2.0°
Detector resolution: 0.81Å pixels mm-1h = 1616
φ oscillation scansk = 1717
20558 measured reflectionsl = 1719
9551 independent reflections
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H atoms treated by a mixture of independent and constrained refinement
S = 0.99 w = [exp{3(sinθ/λ)2}]/[σ2(Fo2) + (0.032P)2]
where P = (Fo2 + 2Fc2)/3
9551 reflections(Δ/σ)max = 0.006
787 parametersΔρmax = 0.66 e Å3
5 restraintsΔρmin = 0.44 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)
Co10.13188 (6)1.01687 (5)0.29214 (5)0.02931 (18)
O10.0430 (3)1.2569 (2)0.3898 (3)0.0407 (9)
O20.0790 (3)1.2090 (3)0.5307 (3)0.0499 (10)
O30.0537 (3)0.7455 (2)0.1227 (2)0.0358 (8)
O40.0591 (3)0.7569 (2)0.0951 (2)0.0416 (9)
N10.0166 (3)0.9934 (3)0.3416 (3)0.0292 (9)
N20.1453 (4)0.9899 (3)0.4144 (3)0.0414 (11)
N30.1319 (3)1.1508 (3)0.3311 (3)0.0301 (10)
N40.2455 (3)1.0742 (3)0.2526 (3)0.0340 (10)
N50.2021 (4)1.1958 (3)0.3836 (3)0.0405 (11)
H5N0.233 (4)1.162 (4)0.3234 (18)0.053 (18)*
N60.0909 (4)1.3784 (3)0.3815 (4)0.0456 (12)
H6N0.061 (5)1.325 (3)0.384 (5)0.09 (2)*
N210.0162 (3)0.9925 (3)0.1674 (3)0.0291 (9)
N220.1399 (3)0.9333 (3)0.0179 (3)0.0355 (10)
N230.1271 (3)0.8822 (3)0.2504 (3)0.0314 (10)
N240.2477 (3)1.0063 (3)0.4050 (3)0.0349 (10)
N250.1844 (4)0.6973 (3)0.0376 (3)0.0358 (10)
H25N0.219 (5)0.703 (5)0.000 (4)0.09 (2)*
N260.0853 (4)0.5638 (3)0.0492 (3)0.0358 (10)
H26N0.049 (4)0.6289 (18)0.069 (4)0.07 (2)*
C10.0086 (4)1.0803 (3)0.3727 (3)0.0297 (11)
C20.0897 (4)1.0756 (3)0.4091 (3)0.0330 (12)
C30.1196 (4)0.9071 (4)0.3835 (4)0.0403 (13)
H3A0.15640.84520.38770.048*
C40.0392 (4)0.9086 (3)0.3447 (3)0.0333 (12)
H4A0.02510.84780.32040.040*
C50.0580 (4)1.1714 (3)0.3658 (3)0.0287 (11)
C60.2032 (4)1.2268 (4)0.3126 (4)0.0381 (13)
H6A0.25591.27610.37140.046*
H6B0.15721.26230.27090.046*
C70.2665 (4)1.1740 (4)0.2666 (4)0.0362 (12)
C80.3451 (4)1.2250 (4)0.2400 (4)0.0502 (16)
H8A0.35861.29530.24920.068 (19)*
C90.4035 (5)1.1720 (4)0.1998 (5)0.0587 (18)
H9A0.45771.20540.18140.070*
C100.3813 (5)1.0704 (4)0.1872 (4)0.0495 (15)
H10A0.42111.03290.16070.059*
C110.3025 (4)1.0235 (4)0.2125 (4)0.0405 (13)
H11A0.28690.95290.20180.049*
C120.1213 (4)1.1683 (4)0.4471 (4)0.0358 (12)
C130.2432 (5)1.2817 (4)0.4073 (4)0.0492 (15)
H13A0.23341.29280.47330.059*
H13B0.32481.26650.36840.059*
C140.1873 (5)1.3747 (4)0.3947 (4)0.0468 (15)
C150.2231 (6)1.4623 (5)0.3986 (5)0.070 (2)
H15A0.29091.46370.40660.084*
C160.1620 (6)1.5465 (5)0.3912 (6)0.079 (2)
H16A0.18641.60640.39660.094*
C170.0660 (5)1.5457 (4)0.3760 (5)0.0668 (19)
H17A0.02481.60330.36830.080*
C180.0317 (5)1.4589 (4)0.3722 (4)0.0532 (16)
H18A0.03511.45620.36290.064*
C210.0062 (4)0.8982 (3)0.1135 (3)0.0266 (11)
C220.0829 (4)0.8708 (3)0.0226 (3)0.0292 (11)
C230.1190 (4)1.0236 (3)0.0372 (4)0.0359 (13)
H23A0.15951.06930.01230.043*
C240.0413 (4)1.0542 (3)0.1287 (4)0.0320 (12)
H24A0.02881.12000.16460.038*
C250.0622 (4)0.8342 (3)0.1634 (4)0.0304 (11)
C260.2004 (4)0.8354 (4)0.3134 (3)0.0378 (12)
H26A0.25000.80900.28610.045*
H26B0.15550.77950.32510.045*
C270.2683 (4)0.9140 (3)0.4016 (4)0.0355 (12)
C280.3492 (4)0.8975 (4)0.4786 (4)0.0449 (14)
H28A0.36230.83290.47700.054*
C290.4106 (4)0.9746 (5)0.5570 (4)0.0494 (15)
H29A0.46660.96360.60940.059*
C300.3906 (4)1.0678 (4)0.5594 (4)0.0477 (14)
H30A0.43261.12190.61300.057*
C310.3079 (4)1.0808 (4)0.4820 (4)0.0384 (13)
H31A0.29331.14490.48340.046*
C320.1061 (4)0.7680 (3)0.0415 (3)0.0305 (11)
C330.2151 (4)0.5949 (3)0.0919 (4)0.0410 (13)
H33A0.18430.59180.14040.049*
H33B0.29800.57200.12390.049*
C340.1722 (4)0.5257 (3)0.0330 (4)0.0363 (12)
C350.2168 (5)0.4230 (4)0.0601 (4)0.0440 (14)
H35A0.27850.39290.11840.053*
C360.1716 (5)0.3649 (4)0.0022 (5)0.0471 (15)
H36A0.20110.29450.02150.057*
C370.0838 (5)0.4082 (4)0.0834 (4)0.0436 (14)
H37A0.05370.36890.12450.052*
C380.0413 (4)0.5090 (4)0.1075 (4)0.0429 (14)
H38A0.01980.54060.16590.051*
Cl10.75860 (14)0.69518 (11)0.16511 (11)0.0552 (4)
O110.8585 (5)0.6721 (4)0.2182 (4)0.1033 (19)
O120.7923 (4)0.7862 (3)0.1416 (3)0.0685 (13)
O130.6943 (5)0.7125 (4)0.2177 (4)0.109 (2)
O140.6985 (4)0.6192 (4)0.0814 (4)0.0963 (18)
Cl20.71679 (15)0.15619 (14)0.13896 (12)0.0679 (5)
O21A0.6552 (10)0.1983 (9)0.1806 (7)0.092 (4)0.724 (18)
O22A0.6531 (11)0.0915 (13)0.0471 (8)0.136 (6)0.724 (18)
O23A0.8068 (9)0.2220 (7)0.1413 (10)0.127 (6)0.724 (18)
O21B0.761 (5)0.2684 (15)0.182 (2)0.21 (3)0.276 (18)
O22B0.592 (3)0.137 (4)0.116 (4)0.153 (19)0.276 (18)
O23B0.7058 (18)0.1579 (18)0.0517 (14)0.053 (7)0.276 (18)
O240.7685 (4)0.0922 (3)0.1940 (3)0.0724 (13)
N410.4991 (7)0.3988 (5)0.1795 (7)0.126 (3)
C420.5442 (9)0.3937 (6)0.1313 (10)0.132 (5)
C430.5991 (11)0.3876 (7)0.0670 (10)0.189 (7)
H43A0.66520.44410.09040.284*
H43B0.54660.38960.00560.284*
H43C0.62260.32500.06160.284*
N440.6737 (7)0.6851 (6)0.4358 (5)0.112 (3)
C450.5978 (7)0.6615 (5)0.3673 (6)0.067 (2)
C460.5016 (6)0.6310 (6)0.2788 (5)0.079 (2)
H46A0.47220.68880.26580.119*
H46B0.44320.58000.28150.119*
H46C0.52430.60350.22930.119*
N470.4117 (6)0.8212 (5)0.1841 (6)0.101 (2)
C480.4784 (7)0.8482 (5)0.1582 (7)0.084 (3)
C490.5630 (7)0.8828 (7)0.1223 (9)0.145 (5)
H49A0.63820.88640.16780.218*
H49B0.55900.94900.11200.218*
H49C0.54780.83590.06310.218*
N500.5055 (9)0.2621 (8)0.4511 (8)0.071 (3)*0.50
C510.4990 (10)0.3402 (9)0.4514 (9)0.053 (3)*0.50
C520.5067 (16)0.4361 (14)0.4690 (13)0.136 (7)*0.50
H52A0.57030.47020.45830.204*0.50
H52B0.51850.46140.53420.204*0.50
H52C0.43710.44870.42790.204*0.50
Cl3A0.2496 (6)0.5732 (4)0.3486 (5)0.0586 (17)0.50
Cl3B0.2368 (5)0.5275 (4)0.3280 (4)0.0458 (14)0.50
O310.2450 (5)0.5986 (4)0.2717 (6)0.121 (2)
O320.1379 (8)0.4557 (6)0.2726 (6)0.109 (3)0.75
O330.2437 (8)0.5597 (8)0.4220 (6)0.079 (3)0.50
O340.3196 (7)0.4858 (6)0.3275 (6)0.070 (3)0.50
O350.1570 (7)0.6080 (6)0.3541 (7)0.074 (3)0.50
O360.3473 (9)0.6323 (9)0.4165 (9)0.125 (5)0.50
O370.2320 (16)0.4676 (14)0.351 (2)0.104 (11)0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0369 (4)0.0284 (3)0.0321 (4)0.0138 (3)0.0196 (3)0.0135 (3)
O10.045 (2)0.0258 (17)0.060 (3)0.0154 (16)0.0278 (19)0.0124 (17)
O20.071 (3)0.050 (2)0.041 (2)0.033 (2)0.029 (2)0.013 (2)
O30.045 (2)0.0209 (16)0.047 (2)0.0151 (15)0.0216 (18)0.0101 (16)
O40.066 (3)0.0305 (18)0.043 (2)0.0156 (17)0.037 (2)0.0106 (17)
N10.037 (2)0.025 (2)0.026 (2)0.0094 (18)0.0115 (19)0.0072 (18)
N20.046 (3)0.039 (2)0.049 (3)0.011 (2)0.029 (2)0.014 (2)
N30.035 (2)0.033 (2)0.032 (2)0.0127 (19)0.022 (2)0.0105 (19)
N40.037 (2)0.038 (2)0.041 (3)0.020 (2)0.024 (2)0.020 (2)
N50.045 (3)0.044 (3)0.045 (3)0.023 (2)0.024 (3)0.017 (3)
N60.057 (3)0.037 (3)0.066 (3)0.024 (2)0.042 (3)0.024 (2)
N210.040 (2)0.027 (2)0.036 (3)0.0154 (18)0.026 (2)0.0164 (19)
N220.044 (3)0.035 (2)0.036 (3)0.019 (2)0.019 (2)0.015 (2)
N230.041 (3)0.035 (2)0.030 (3)0.020 (2)0.019 (2)0.017 (2)
N240.035 (2)0.036 (2)0.043 (3)0.011 (2)0.023 (2)0.014 (2)
N250.047 (3)0.028 (2)0.040 (3)0.015 (2)0.022 (2)0.012 (2)
N260.039 (3)0.028 (2)0.042 (3)0.008 (2)0.018 (2)0.009 (2)
C10.035 (3)0.024 (2)0.032 (3)0.010 (2)0.015 (2)0.007 (2)
C20.038 (3)0.036 (3)0.035 (3)0.013 (2)0.022 (2)0.011 (2)
C30.044 (3)0.036 (3)0.052 (4)0.012 (2)0.029 (3)0.017 (3)
C40.045 (3)0.027 (2)0.034 (3)0.010 (2)0.020 (3)0.012 (2)
C50.032 (3)0.027 (2)0.025 (3)0.005 (2)0.011 (2)0.007 (2)
C60.042 (3)0.037 (3)0.048 (3)0.011 (2)0.028 (3)0.019 (3)
C70.037 (3)0.041 (3)0.044 (3)0.019 (2)0.022 (3)0.023 (3)
C80.051 (4)0.045 (3)0.083 (5)0.019 (3)0.045 (3)0.038 (3)
C90.059 (4)0.066 (4)0.089 (5)0.027 (3)0.055 (4)0.048 (4)
C100.056 (4)0.063 (4)0.065 (4)0.038 (3)0.044 (3)0.039 (3)
C110.049 (3)0.050 (3)0.042 (3)0.026 (3)0.027 (3)0.025 (3)
C120.042 (3)0.038 (3)0.039 (3)0.014 (2)0.026 (3)0.013 (3)
C130.050 (4)0.045 (3)0.068 (4)0.022 (3)0.033 (3)0.020 (3)
C140.056 (4)0.050 (3)0.056 (4)0.032 (3)0.034 (3)0.023 (3)
C150.075 (5)0.063 (4)0.116 (6)0.045 (4)0.065 (5)0.043 (4)
C160.085 (5)0.049 (4)0.139 (7)0.045 (4)0.067 (5)0.040 (4)
C170.074 (5)0.049 (4)0.104 (6)0.032 (3)0.049 (4)0.037 (4)
C180.066 (4)0.049 (3)0.074 (5)0.030 (3)0.047 (4)0.031 (3)
C210.038 (3)0.020 (2)0.034 (3)0.012 (2)0.025 (2)0.011 (2)
C220.044 (3)0.025 (2)0.030 (3)0.015 (2)0.023 (2)0.010 (2)
C230.049 (3)0.028 (3)0.035 (3)0.017 (2)0.019 (3)0.009 (3)
C240.044 (3)0.024 (2)0.038 (3)0.016 (2)0.023 (3)0.011 (2)
C250.040 (3)0.032 (3)0.036 (3)0.017 (2)0.026 (3)0.022 (3)
C260.045 (3)0.046 (3)0.035 (3)0.019 (3)0.021 (3)0.024 (3)
C270.035 (3)0.039 (3)0.048 (4)0.017 (2)0.024 (3)0.027 (3)
C280.037 (3)0.055 (3)0.054 (4)0.018 (3)0.018 (3)0.035 (3)
C290.031 (3)0.076 (4)0.041 (4)0.012 (3)0.007 (3)0.030 (3)
C300.038 (3)0.055 (4)0.044 (4)0.005 (3)0.009 (3)0.019 (3)
C310.040 (3)0.039 (3)0.044 (4)0.012 (3)0.022 (3)0.017 (3)
C320.043 (3)0.023 (2)0.027 (3)0.012 (2)0.013 (2)0.010 (2)
C330.046 (3)0.030 (3)0.040 (3)0.005 (2)0.016 (3)0.002 (2)
C340.042 (3)0.031 (3)0.040 (3)0.011 (2)0.024 (3)0.002 (3)
C350.047 (3)0.034 (3)0.050 (4)0.005 (3)0.023 (3)0.008 (3)
C360.054 (4)0.026 (3)0.073 (5)0.010 (3)0.039 (4)0.009 (3)
C370.049 (3)0.031 (3)0.063 (4)0.017 (3)0.032 (3)0.017 (3)
C380.044 (3)0.044 (3)0.052 (4)0.024 (3)0.023 (3)0.022 (3)
Cl10.0697 (10)0.0526 (9)0.0581 (10)0.0154 (8)0.0408 (9)0.0172 (8)
O110.130 (5)0.096 (4)0.082 (4)0.064 (4)0.022 (4)0.029 (3)
O120.096 (3)0.056 (2)0.086 (4)0.025 (2)0.062 (3)0.038 (2)
O130.148 (5)0.098 (4)0.141 (5)0.026 (3)0.131 (5)0.030 (4)
O140.091 (4)0.082 (3)0.086 (4)0.028 (3)0.042 (3)0.019 (3)
Cl20.0702 (12)0.0880 (12)0.0574 (12)0.0220 (10)0.0357 (10)0.0244 (11)
O21A0.084 (7)0.169 (11)0.084 (7)0.094 (8)0.065 (6)0.058 (7)
O22A0.109 (9)0.181 (13)0.065 (7)0.041 (9)0.006 (6)0.008 (8)
O23A0.132 (9)0.068 (7)0.273 (16)0.042 (6)0.156 (11)0.091 (8)
O21B0.31 (5)0.042 (13)0.11 (2)0.03 (2)0.07 (3)0.018 (14)
O22B0.08 (2)0.27 (4)0.23 (4)0.11 (3)0.11 (3)0.22 (4)
O23B0.056 (15)0.088 (15)0.035 (11)0.035 (12)0.028 (11)0.030 (12)
O240.093 (3)0.072 (3)0.065 (3)0.033 (3)0.037 (3)0.026 (3)
N410.112 (6)0.084 (5)0.241 (11)0.036 (4)0.126 (7)0.054 (6)
C420.142 (9)0.060 (5)0.280 (16)0.049 (5)0.155 (10)0.075 (7)
C430.273 (15)0.099 (7)0.37 (2)0.093 (9)0.282 (16)0.112 (10)
N440.115 (6)0.126 (6)0.072 (5)0.079 (5)0.009 (4)0.012 (5)
C450.082 (5)0.056 (4)0.075 (6)0.035 (4)0.041 (5)0.008 (4)
C460.063 (5)0.092 (5)0.073 (5)0.003 (4)0.021 (4)0.024 (4)
N470.084 (5)0.078 (5)0.134 (7)0.027 (4)0.033 (5)0.028 (4)
C480.058 (5)0.045 (4)0.131 (8)0.017 (4)0.012 (5)0.035 (4)
C490.072 (6)0.118 (7)0.273 (16)0.043 (6)0.064 (8)0.112 (9)
Cl3A0.074 (4)0.071 (4)0.063 (4)0.040 (4)0.046 (4)0.034 (4)
Cl3B0.035 (2)0.059 (4)0.041 (3)0.010 (3)0.0116 (18)0.015 (3)
O310.117 (5)0.116 (5)0.154 (7)0.031 (4)0.065 (5)0.070 (5)
O320.125 (7)0.109 (6)0.103 (7)0.024 (6)0.062 (6)0.021 (5)
O330.071 (7)0.112 (8)0.039 (5)0.007 (6)0.037 (5)0.020 (5)
O340.061 (6)0.066 (6)0.086 (7)0.004 (5)0.047 (5)0.000 (5)
O350.058 (6)0.071 (6)0.112 (8)0.033 (5)0.049 (6)0.022 (6)
O360.050 (6)0.127 (10)0.132 (11)0.018 (6)0.010 (7)0.066 (9)
O370.048 (13)0.030 (10)0.20 (3)0.001 (9)0.003 (15)0.070 (16)
Geometric parameters (Å, º) top
Co1—N31.875 (4)C26—H26A0.9900
Co1—N231.875 (4)C26—H26B0.9900
Co1—N41.936 (4)C27—C281.388 (7)
Co1—N241.939 (4)C28—C291.374 (8)
Co1—N211.944 (4)C28—H28A0.9500
Co1—N11.956 (4)C29—C301.374 (8)
O1—C51.264 (5)C29—H29A0.9500
O2—C121.223 (6)C30—C311.383 (7)
O3—C251.266 (5)C30—H30A0.9500
O4—C321.224 (5)C31—H31A0.9500
N1—C41.312 (6)C33—C341.505 (7)
N1—C11.373 (5)C33—H33A0.9900
N2—C31.327 (6)C33—H33B0.9900
N2—C21.335 (6)C34—C351.390 (7)
N3—C51.327 (5)C35—C361.379 (8)
N3—C61.447 (6)C35—H35A0.9500
N4—C71.346 (6)C36—C371.378 (8)
N4—C111.358 (6)C36—H36A0.9500
N5—C121.342 (7)C37—C381.364 (7)
N5—C131.448 (6)C37—H37A0.9500
N5—H5N0.90 (2)C38—H38A0.9500
N6—C181.326 (7)Cl1—O131.409 (4)
N6—C141.355 (6)Cl1—O111.410 (5)
N6—H6N0.90 (2)Cl1—O141.412 (5)
N21—C241.333 (6)Cl1—O121.440 (4)
N21—C211.366 (5)Cl2—O23B1.347 (16)
N22—C231.332 (6)Cl2—O21A1.362 (7)
N22—C221.349 (6)Cl2—O23A1.363 (8)
N23—C251.313 (6)Cl2—O22A1.435 (10)
N23—C261.454 (6)Cl2—O241.446 (5)
N24—C311.340 (6)Cl2—O22B1.52 (3)
N24—C271.365 (6)Cl2—O21B1.52 (2)
N25—C321.337 (6)N41—C421.127 (11)
N25—C331.449 (6)C42—C431.449 (13)
N25—H25N0.88 (2)C43—H43A0.9800
N26—C341.332 (7)C43—H43B0.9800
N26—C381.341 (7)C43—H43C0.9800
N26—H26N0.90 (2)N44—C451.128 (9)
C1—C21.386 (6)C45—C461.444 (11)
C1—C51.473 (6)C46—H46A0.9800
C2—C121.523 (6)C46—H46B0.9800
C3—C41.404 (6)C46—H46C0.9800
C3—H3A0.9500N47—C481.138 (10)
C4—H4A0.9500C48—C491.478 (13)
C6—C71.495 (6)C49—H49A0.9800
C6—H6A0.9900C49—H49B0.9800
C6—H6B0.9900C49—H49C0.9800
C7—C81.394 (7)N50—C511.115 (14)
C8—C91.390 (7)C51—C521.307 (19)
C8—H8A0.9500C52—C52i1.96 (4)
C9—C101.373 (7)C52—H52A0.9800
C9—H9A0.9500C52—H52B0.9800
C10—C111.358 (7)C52—H52C0.9800
C10—H10A0.9500Cl3A—Cl3B0.631 (5)
C11—H11A0.9500Cl3A—O331.242 (12)
C13—C141.476 (7)Cl3A—O311.317 (10)
C13—H13A0.9900Cl3A—O361.356 (13)
C13—H13B0.9900Cl3A—O351.412 (10)
C14—C151.388 (7)Cl3A—O371.473 (16)
C15—C161.366 (9)Cl3A—O341.710 (9)
C15—H15A0.9500Cl3A—O321.886 (10)
C16—C171.372 (8)Cl3B—O370.98 (2)
C16—H16A0.9500Cl3B—O341.323 (10)
C17—C181.370 (7)Cl3B—O321.383 (10)
C17—H17A0.9500Cl3B—O331.449 (9)
C18—H18A0.9500Cl3B—O311.470 (9)
C21—C221.370 (7)Cl3B—O351.761 (9)
C21—C251.502 (6)Cl3B—O361.830 (11)
C22—C321.526 (6)O32—O371.36 (2)
C23—C241.382 (7)O33—O371.51 (3)
C23—H23A0.9500O33—O351.600 (14)
C24—H24A0.9500O33—O361.603 (16)
C26—C271.486 (7)O34—O371.33 (3)
N3—Co1—N23178.17 (19)N24—C27—C28119.9 (5)
N3—Co1—N482.89 (16)N24—C27—C26116.7 (4)
N23—Co1—N497.92 (16)C28—C27—C26123.4 (4)
N3—Co1—N2498.94 (17)C29—C28—C27120.0 (5)
N23—Co1—N2482.71 (17)C29—C28—H28A120.0
N4—Co1—N2490.42 (17)C27—C28—H28A120.0
N3—Co1—N2195.70 (16)C30—C29—C28119.8 (5)
N23—Co1—N2182.65 (17)C30—C29—H29A120.1
N4—Co1—N2190.78 (17)C28—C29—H29A120.1
N24—Co1—N21165.34 (15)C29—C30—C31118.4 (5)
N3—Co1—N182.90 (15)C29—C30—H30A120.8
N23—Co1—N196.28 (16)C31—C30—H30A120.8
N4—Co1—N1165.79 (15)N24—C31—C30122.4 (5)
N24—Co1—N192.05 (16)N24—C31—H31A118.8
N21—Co1—N190.36 (16)C30—C31—H31A118.8
C4—N1—C1119.1 (4)O4—C32—N25125.1 (4)
C4—N1—Co1128.9 (3)O4—C32—C22120.0 (4)
C1—N1—Co1111.9 (3)N25—C32—C22114.7 (4)
C3—N2—C2117.3 (4)N25—C33—C34112.6 (4)
C5—N3—C6122.1 (4)N25—C33—H33A109.1
C5—N3—Co1118.7 (3)C34—C33—H33A109.1
C6—N3—Co1118.9 (3)N25—C33—H33B109.1
C7—N4—C11119.0 (4)C34—C33—H33B109.1
C7—N4—Co1114.7 (3)H33A—C33—H33B107.8
C11—N4—Co1126.3 (3)N26—C34—C35117.4 (5)
C12—N5—C13122.6 (5)N26—C34—C33118.9 (4)
C12—N5—H5N121 (3)C35—C34—C33123.7 (5)
C13—N5—H5N116 (3)C36—C35—C34120.0 (5)
C18—N6—C14124.0 (4)C36—C35—H35A120.0
C18—N6—H6N117 (4)C34—C35—H35A120.0
C14—N6—H6N119 (4)C37—C36—C35120.4 (5)
C24—N21—C21117.4 (4)C37—C36—H36A119.8
C24—N21—Co1129.2 (3)C35—C36—H36A119.8
C21—N21—Co1113.4 (3)C38—C37—C36118.2 (6)
C23—N22—C22115.5 (4)C38—C37—H37A120.9
C25—N23—C26121.6 (4)C36—C37—H37A120.9
C25—N23—Co1119.1 (3)N26—C38—C37120.3 (5)
C26—N23—Co1119.2 (3)N26—C38—H38A119.8
C31—N24—C27119.5 (5)C37—C38—H38A119.8
C31—N24—Co1125.7 (3)O13—Cl1—O11111.1 (4)
C27—N24—Co1114.8 (3)O13—Cl1—O14112.8 (3)
C32—N25—C33122.3 (4)O11—Cl1—O14109.7 (3)
C32—N25—H25N127 (4)O13—Cl1—O12108.3 (3)
C33—N25—H25N111 (4)O11—Cl1—O12106.4 (3)
C34—N26—C38123.7 (5)O14—Cl1—O12108.3 (3)
C34—N26—H26N122 (4)O21A—Cl2—O23A114.4 (6)
C38—N26—H26N114 (4)O21A—Cl2—O22A115.3 (6)
N1—C1—C2118.6 (4)O23A—Cl2—O22A111.0 (9)
N1—C1—C5115.0 (4)O23B—Cl2—O24127.9 (8)
C2—C1—C5126.4 (4)O21A—Cl2—O24107.3 (4)
N2—C2—C1122.7 (4)O23A—Cl2—O24103.0 (5)
N2—C2—C12115.0 (4)O22A—Cl2—O24104.5 (7)
C1—C2—C12122.3 (4)O23B—Cl2—O22B94.9 (16)
N2—C3—C4121.6 (5)O24—Cl2—O22B111.9 (10)
N2—C3—H3A119.2O23B—Cl2—O21B97.0 (17)
C4—C3—H3A119.2O24—Cl2—O21B116.9 (10)
N1—C4—C3120.5 (4)O22B—Cl2—O21B104 (2)
N1—C4—H4A119.7N41—C42—C43178.2 (14)
C3—C4—H4A119.7C42—C43—H43A109.5
O1—C5—N3126.2 (4)C42—C43—H43B109.5
O1—C5—C1122.4 (4)H43A—C43—H43B109.5
N3—C5—C1111.3 (4)C42—C43—H43C109.5
N3—C6—C7106.4 (4)H43A—C43—H43C109.5
N3—C6—H6A110.5H43B—C43—H43C109.5
C7—C6—H6A110.5N44—C45—C46179.1 (8)
N3—C6—H6B110.5C45—C46—H46A109.5
C7—C6—H6B110.5C45—C46—H46B109.5
H6A—C6—H6B108.6H46A—C46—H46B109.5
N4—C7—C8120.8 (4)C45—C46—H46C109.5
N4—C7—C6117.1 (4)H46A—C46—H46C109.5
C8—C7—C6122.1 (4)H46B—C46—H46C109.5
C9—C8—C7119.4 (5)N47—C48—C49178.7 (11)
C9—C8—H8A120.3C48—C49—H49A109.5
C7—C8—H8A120.3C48—C49—H49B109.5
C10—C9—C8118.6 (5)H49A—C49—H49B109.5
C10—C9—H9A120.7C48—C49—H49C109.5
C8—C9—H9A120.7H49A—C49—H49B109.5
C11—C10—C9120.1 (5)H49A—C49—H49B109.5
C11—C10—H10A119.9N50—C51—C52168.3 (16)
C9—C10—H10A119.9C51—C52—H52A109.5
C10—C11—N4122.0 (5)C51—C52—H52B109.5
C10—C11—H11A119.0H52A—C52—H52B109.5
N4—C11—H11A119.0C51—C52—H52C109.5
O2—C12—N5124.2 (4)H52A—C52—H52C109.5
O2—C12—C2120.6 (5)H52B—C52—H52C109.5
N5—C12—C2115.0 (5)O33—Cl3A—O31170.0 (8)
N5—C13—C14114.6 (4)O33—Cl3A—O3676.0 (8)
N5—C13—H13A108.6O31—Cl3A—O36105.1 (8)
C14—C13—H13A108.6O33—Cl3A—O3573.8 (7)
N5—C13—H13B108.6O31—Cl3A—O3596.7 (7)
C14—C13—H13B108.6O36—Cl3A—O35110.7 (6)
H13A—C13—H13B107.6O33—Cl3A—O3766.8 (13)
N6—C14—C15115.9 (5)O31—Cl3A—O37120.5 (14)
N6—C14—C13118.8 (4)O36—Cl3A—O37113.4 (12)
C15—C14—C13125.2 (5)O35—Cl3A—O37109.1 (11)
C16—C15—C14120.9 (5)O33—Cl3A—O34100.2 (7)
C16—C15—H15A119.5O31—Cl3A—O3489.8 (5)
C14—C15—H15A119.5O36—Cl3A—O3489.6 (6)
C15—C16—C17120.8 (5)O35—Cl3A—O34156.1 (7)
C15—C16—H16A119.6O37—Cl3A—O3448.9 (10)
C17—C16—H16A119.6O33—Cl3A—O3294.0 (7)
C18—C17—C16117.6 (6)O31—Cl3A—O3287.9 (5)
C18—C17—H17A121.2O36—Cl3A—O32159.1 (8)
C16—C17—H17A121.2O35—Cl3A—O3283.3 (6)
N6—C18—C17120.7 (5)O37—Cl3A—O3245.9 (10)
N6—C18—H18A119.7O34—Cl3A—O3273.9 (4)
C17—C18—H18A119.7O37—Cl3B—O3469.1 (14)
N21—C21—C22120.2 (4)O37—Cl3B—O3268.1 (13)
N21—C21—C25113.4 (4)O34—Cl3B—O32106.4 (6)
C22—C21—C25126.4 (4)O37—Cl3B—O3374.0 (19)
N22—C22—C21122.9 (4)O34—Cl3B—O33110.9 (7)
N22—C22—C32115.1 (4)O32—Cl3B—O33110.7 (6)
C21—C22—C32121.9 (4)O37—Cl3B—O31164 (2)
N22—C23—C24123.1 (4)O34—Cl3B—O31100.9 (6)
N22—C23—H23A118.4O32—Cl3B—O31104.8 (6)
C24—C23—H23A118.4O33—Cl3B—O31121.7 (7)
N21—C24—C23120.8 (4)O37—Cl3B—O35115.3 (17)
N21—C24—H24A119.6O34—Cl3B—O35164.2 (6)
C23—C24—H24A119.6O32—Cl3B—O3589.0 (5)
O3—C25—N23127.3 (4)O33—Cl3B—O3558.8 (6)
O3—C25—C21121.4 (4)O31—Cl3B—O3577.7 (5)
N23—C25—C21111.4 (4)O37—Cl3B—O36111.2 (17)
N23—C26—C27106.6 (4)O34—Cl3B—O3685.6 (5)
N23—C26—H26A110.4O32—Cl3B—O36166.0 (6)
C27—C26—H26A110.4O33—Cl3B—O3657.1 (6)
N23—C26—H26B110.4O31—Cl3B—O3679.2 (6)
C27—C26—H26B110.4O35—Cl3B—O3678.7 (5)
H26A—C26—H26B108.6
N3—Co1—N1—C4179.7 (5)C11—N4—C7—C6178.9 (5)
N23—Co1—N1—C42.0 (5)Co1—N4—C7—C61.8 (6)
N4—Co1—N1—C4179.3 (6)N3—C6—C7—N40.2 (6)
N24—Co1—N1—C480.9 (5)N3—C6—C7—C8179.0 (5)
N21—Co1—N1—C484.6 (4)N4—C7—C8—C90.9 (9)
N3—Co1—N1—C13.3 (3)C6—C7—C8—C9178.3 (6)
N23—Co1—N1—C1175.1 (3)C7—C8—C9—C100.3 (9)
N4—Co1—N1—C12.2 (9)C8—C9—C10—C111.0 (10)
N24—Co1—N1—C1102.0 (3)C9—C10—C11—N41.6 (9)
N21—Co1—N1—C192.4 (3)C7—N4—C11—C100.9 (8)
N4—Co1—N3—C5175.7 (4)Co1—N4—C11—C10179.8 (4)
N24—Co1—N3—C595.0 (4)C13—N5—C12—O23.9 (8)
N21—Co1—N3—C585.6 (4)C13—N5—C12—C2179.6 (4)
N1—Co1—N3—C54.1 (4)N2—C2—C12—O283.0 (6)
N4—Co1—N3—C62.7 (4)C1—C2—C12—O296.4 (6)
N24—Co1—N3—C692.0 (4)N2—C2—C12—N592.8 (6)
N21—Co1—N3—C687.4 (4)C1—C2—C12—N587.7 (6)
N1—Co1—N3—C6177.0 (4)C12—N5—C13—C1493.9 (7)
N3—Co1—N4—C72.4 (4)C18—N6—C14—C150.2 (9)
N23—Co1—N4—C7175.9 (4)C18—N6—C14—C13177.9 (6)
N24—Co1—N4—C7101.4 (4)N5—C13—C14—N613.2 (8)
N21—Co1—N4—C793.2 (4)N5—C13—C14—C15169.4 (6)
N1—Co1—N4—C71.4 (10)N6—C14—C15—C161.2 (11)
N3—Co1—N4—C11178.3 (4)C13—C14—C15—C16176.3 (7)
N23—Co1—N4—C113.3 (4)C14—C15—C16—C172.6 (13)
N24—Co1—N4—C1179.4 (4)C15—C16—C17—C182.5 (12)
N21—Co1—N4—C1186.0 (4)C14—N6—C18—C170.3 (10)
N1—Co1—N4—C11179.4 (6)C16—C17—C18—N61.1 (11)
N3—Co1—N21—C241.1 (4)C24—N21—C21—C221.7 (6)
N23—Co1—N21—C24178.1 (4)Co1—N21—C21—C22177.6 (3)
N4—Co1—N21—C2484.1 (4)C24—N21—C21—C25179.6 (4)
N24—Co1—N21—C24178.7 (5)Co1—N21—C21—C251.1 (4)
N1—Co1—N21—C2481.8 (4)C23—N22—C22—C211.7 (7)
N3—Co1—N21—C21178.1 (3)C23—N22—C22—C32179.1 (4)
N23—Co1—N21—C212.7 (3)N21—C21—C22—N220.3 (7)
N4—Co1—N21—C2195.1 (3)C25—C21—C22—N22178.8 (4)
N24—Co1—N21—C210.5 (8)N21—C21—C22—C32176.8 (4)
N1—Co1—N21—C2199.0 (3)C25—C21—C22—C321.7 (7)
N4—Co1—N23—C2585.5 (4)C22—N22—C23—C242.5 (7)
N24—Co1—N23—C25174.9 (4)C21—N21—C24—C231.0 (6)
N21—Co1—N23—C254.3 (3)Co1—N21—C24—C23178.2 (4)
N1—Co1—N23—C2593.9 (4)N22—C23—C24—N211.2 (8)
N4—Co1—N23—C2690.7 (4)C26—N23—C25—O30.3 (7)
N24—Co1—N23—C261.3 (3)Co1—N23—C25—O3175.7 (3)
N21—Co1—N23—C26179.6 (4)C26—N23—C25—C21179.3 (4)
N1—Co1—N23—C2690.0 (4)Co1—N23—C25—C214.6 (5)
N3—Co1—N24—C312.9 (4)N21—C21—C25—O3178.2 (4)
N23—Co1—N24—C31177.9 (4)C22—C21—C25—O30.4 (7)
N4—Co1—N24—C3179.9 (4)N21—C21—C25—N232.1 (5)
N21—Co1—N24—C31174.6 (5)C22—C21—C25—N23179.3 (4)
N1—Co1—N24—C3186.1 (4)C25—N23—C26—C27174.6 (4)
N3—Co1—N24—C27178.5 (3)Co1—N23—C26—C271.5 (5)
N23—Co1—N24—C270.7 (3)C31—N24—C27—C281.6 (7)
N4—Co1—N24—C2798.6 (3)Co1—N24—C27—C28179.7 (4)
N21—Co1—N24—C274.0 (8)C31—N24—C27—C26178.6 (4)
N1—Co1—N24—C2795.4 (3)Co1—N24—C27—C260.1 (5)
C4—N1—C1—C22.1 (7)N23—C26—C27—N240.8 (6)
Co1—N1—C1—C2179.5 (4)N23—C26—C27—C28179.4 (4)
C4—N1—C1—C5179.6 (4)N24—C27—C28—C291.7 (7)
Co1—N1—C1—C52.2 (5)C26—C27—C28—C29178.5 (5)
C3—N2—C2—C10.5 (8)C27—C28—C29—C300.8 (8)
C3—N2—C2—C12179.0 (5)C28—C29—C30—C310.3 (8)
N1—C1—C2—N20.8 (8)C27—N24—C31—C300.5 (7)
C5—C1—C2—N2178.8 (5)Co1—N24—C31—C30179.0 (4)
N1—C1—C2—C12178.7 (5)C29—C30—C31—N240.5 (8)
C5—C1—C2—C120.6 (8)C33—N25—C32—O46.1 (8)
C2—N2—C3—C41.5 (8)C33—N25—C32—C22178.4 (4)
C1—N1—C4—C33.2 (7)N22—C22—C32—O480.4 (6)
Co1—N1—C4—C3179.9 (4)C21—C22—C32—O496.9 (6)
N2—C3—C4—N13.0 (8)N22—C22—C32—N2595.4 (5)
C6—N3—C5—O12.9 (8)C21—C22—C32—N2587.3 (6)
Co1—N3—C5—O1175.6 (4)C32—N25—C33—C34107.3 (5)
C6—N3—C5—C1176.5 (4)C38—N26—C34—C351.8 (7)
Co1—N3—C5—C13.8 (5)C38—N26—C34—C33179.3 (4)
N1—C1—C5—O1178.5 (4)N25—C33—C34—N2621.9 (6)
C2—C1—C5—O13.4 (8)N25—C33—C34—C35159.2 (4)
N1—C1—C5—N30.8 (6)N26—C34—C35—C360.4 (7)
C2—C1—C5—N3177.3 (5)C33—C34—C35—C36179.3 (5)
C5—N3—C6—C7175.0 (4)C34—C35—C36—C371.5 (8)
Co1—N3—C6—C72.3 (5)C35—C36—C37—C382.0 (8)
C11—N4—C7—C80.3 (8)C34—N26—C38—C371.3 (7)
Co1—N4—C7—C8179.0 (4)C36—C37—C38—N260.7 (7)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H5N···O21Aii0.90 (3)2.41 (4)3.104 (11)134 (5)
N5—H5N···O24ii0.90 (3)2.13 (4)2.963 (6)155 (5)
N6—H6N···O10.90 (6)1.78 (7)2.637 (7)157 (6)
N6—H6N···N50.90 (6)2.37 (6)2.750 (7)105 (5)
N25—H25N···O12iii0.87 (7)2.29 (6)3.046 (7)145 (6)
N25—H25N···O14iii0.87 (7)2.32 (7)3.075 (8)145 (6)
N26—H26N···O30.90 (4)1.78 (4)2.664 (6)165 (4)
N26—H26N···N250.90 (4)2.44 (5)2.749 (7)101 (4)
C4—H4A···O11iii0.952.573.334 (7)137
C6—H6B···O4iv0.992.563.362 (7)138
C11—H11A···N230.952.603.093 (7)112
C13—H13A···O33v0.992.483.197 (12)129
C13—H13A···O35v0.992.583.509 (12)156
C16—H16A···N44ii0.952.503.317 (13)143
C17—H17A···O35vi0.952.483.085 (12)122
C18—H18A···O32vi0.952.303.173 (13)152
C18—H18A···O35vi0.952.513.109 (12)121
C24—H24A···O4iv0.952.552.991 (6)109
C26—H26B···O350.992.543.371 (11)142
C28—H28A···N50i0.952.453.273 (13)145
C31—H31A···N30.952.613.110 (7)113
C31—H31A···N44vii0.952.393.254 (10)151
C33—H33A···O40.992.432.826 (6)103
C33—H33A···O32viii0.992.413.381 (11)166
C33—H33B···N41viii0.992.603.512 (12)153
C37—H37A···O4viii0.952.583.211 (7)125
C38—H38A···O320.952.483.135 (11)126
C43—H43A···O140.982.473.238 (12)135
C46—H46A···N470.982.533.465 (11)160
C46—H46B···O340.982.333.287 (13)165
C46—H46C···O130.982.583.149 (11)117
C52—H52C···O340.982.002.96 (2)165
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y+1, z; (iii) x1, y, z; (iv) x, y+2, z; (v) x, y+2, z+1; (vi) x, y+1, z; (vii) x+1, y+2, z+1; (viii) x, y+1, z.
 

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