Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title compound, 2C10H9N2+·2C9H6SO4-·C10H8N2·5H2O, the asymmetric unit contains two 8-hydroxy­quinoline-5-sulfonate (HQS) anions, two 4,4'-bipyridinium ions, a neutral 4,4'-bi­pyridine mol­ecule and five water mol­ecules. The sulfonic acid group is deprotonated. Interestingly, in both the HQS anions, the O-H bond is oriented away from the quinoline-N atom, since the water mol­ecule competes in hydrogen bonding with the quinolinol-O atom. The neutral 4,4'-bi­pyridine and one of the protonated 4,4'-bi­pyridine moieties are bridged by two water mol­ecules, resulting in a `U'-shaped hydrogen-bonded molecular arrangement. Many stacking interactions were observed between: (i) the pyridine rings of bi­pyridine moieties; (ii) the pyridine rings of bi­pyridine and HQS moieties; (iii) the pyridine ring of bi­pyridine and the benzene ring of the HQS anion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026138/cv6247sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026138/cv6247Isup2.hkl
Contains datablock I

CCDC reference: 200583

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.061
  • wR factor = 0.174
  • Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.85
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 30.45 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 12128 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 14245 Completeness (_total/calc) 85.14%
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT213_ALERT_2_C Atom O4 has ADP max/min Ratio ............. 3.40 prolat PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... S2 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.07 PLAT417_ALERT_2_C Short Inter D-H..H-D H21 .. H31 = 2.12 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C48 H48 N8 O13 S2 Atom count from _chemical_formula_moiety:C48 H48 N6 O13 S2 ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SMART (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1997); software used to prepare material for publication: PLATON (Spek, 1997).

Bis(4,4'-bipyridinium) bis(8-hydroxyquinoline-5-sulfonate) bipyridine pentahydrate top
Crystal data top
2C10H9N2+·2C9H6SO4·C10H8N2·5H2OZ = 2
Mr = 1009.08F(000) = 1056
Triclinic, P1Dx = 1.432 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 9.449 (3) ÅCell parameters from 50 reflections
b = 14.330 (2) Åθ = 1.1–30.5°
c = 19.449 (3) ŵ = 0.19 mm1
α = 111.080 (2)°T = 293 K
β = 93.730 (3)°Thin plate, pale yellow
γ = 104.770 (2)°0.33 × 0.31 × 0.21 mm
V = 2339.9 (9) Å3
Data collection top
Bruker AXS SMART CCD
diffractometer
12128 independent reflections
Radiation source: fine-focus sealed tube7325 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
ω scansθmax = 30.5°, θmin = 1.1°
Absorption correction: ψ scan corrections (north et al., 1968)h = 1313
Tmin = 0.921, Tmax = 0.958k = 2020
29740 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)] = 0.061Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.174H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0967P)2]
where P = (Fo2 + 2Fc2)/3
12128 reflections(Δ/σ)max = 0.001
688 parametersΔρmax = 0.44 e Å3
0 restraintsΔρmin = 0.46 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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*/Ueq
S10.08802 (6)0.55174 (4)0.14356 (3)0.0479 (2)
O110.51174 (17)0.77037 (13)0.32962 (8)0.0583 (5)
O120.18944 (17)0.55922 (15)0.19616 (10)0.0692 (6)
O130.10310 (19)0.60925 (14)0.09731 (10)0.0668 (6)
O140.09299 (18)0.44474 (13)0.10130 (10)0.0673 (6)
N110.49106 (19)0.67127 (14)0.18383 (9)0.0471 (5)
C120.4823 (3)0.62341 (19)0.11101 (12)0.0530 (7)
C130.3488 (3)0.57188 (18)0.06086 (12)0.0518 (7)
C140.2186 (2)0.56787 (16)0.08697 (11)0.0453 (6)
C150.0918 (2)0.61291 (15)0.19873 (10)0.0393 (6)
C160.1077 (2)0.66059 (17)0.27491 (11)0.0447 (6)
C170.2466 (2)0.71318 (17)0.32036 (11)0.0476 (7)
C180.3734 (2)0.71873 (16)0.29016 (11)0.0441 (6)
C190.3611 (2)0.66737 (15)0.21120 (10)0.0395 (6)
C200.2210 (2)0.61566 (15)0.16469 (10)0.0386 (6)
S20.98847 (8)0.31396 (5)0.51018 (3)0.0617 (2)
O10.8201 (2)0.04259 (13)0.18642 (8)0.0615 (6)
O20.87018 (19)0.35952 (13)0.52746 (9)0.0633 (6)
O31.1290 (2)0.39217 (18)0.52050 (11)0.0933 (7)
O40.9945 (4)0.2435 (2)0.54667 (11)0.1427 (15)
N10.85851 (19)0.24540 (14)0.22730 (9)0.0463 (6)
C20.8748 (2)0.34629 (18)0.24739 (12)0.0502 (7)
C30.9136 (2)0.41810 (17)0.32126 (12)0.0501 (7)
C40.9374 (2)0.38438 (16)0.37713 (11)0.0434 (6)
C50.9426 (2)0.23357 (16)0.41305 (10)0.0424 (6)
C60.9248 (2)0.12858 (17)0.38915 (12)0.0470 (7)
C70.8848 (2)0.06166 (16)0.31279 (11)0.0461 (7)
C80.8617 (2)0.10114 (16)0.26027 (11)0.0435 (6)
C90.8809 (2)0.20997 (15)0.28247 (10)0.0388 (5)
C100.92134 (19)0.27743 (15)0.35939 (10)0.0378 (5)
N1B0.2922 (3)0.84029 (15)0.13407 (11)0.0609 (7)
N10B0.4608 (2)1.12925 (17)0.52148 (10)0.0613 (7)
C2B0.1825 (3)0.8504 (2)0.17184 (14)0.0655 (8)
C3B0.2112 (3)0.9051 (2)0.24763 (14)0.0592 (8)
C4B0.3565 (2)0.94959 (16)0.28610 (12)0.0467 (6)
C5B0.4682 (3)0.93484 (19)0.24435 (12)0.0562 (8)
C6B0.4324 (3)0.8805 (2)0.16829 (13)0.0614 (8)
C7B0.3919 (2)1.00968 (17)0.36770 (12)0.0473 (6)
C8B0.2890 (3)0.9995 (2)0.41313 (13)0.0591 (8)
C9B0.3273 (3)1.0602 (2)0.48907 (13)0.0638 (9)
C11B0.5597 (3)1.1392 (2)0.47761 (13)0.0636 (8)
C12B0.5308 (3)1.0822 (2)0.40154 (12)0.0568 (7)
N1C0.2748 (3)0.27625 (16)0.01168 (11)0.0631 (7)
N10C0.4667 (2)0.56297 (17)0.39941 (11)0.0587 (7)
C2C0.1753 (3)0.3063 (2)0.05218 (14)0.0634 (8)
C3C0.2084 (3)0.36246 (19)0.12848 (13)0.0552 (8)
C4C0.3519 (2)0.39191 (16)0.16586 (11)0.0442 (6)
C5C0.4570 (3)0.3626 (2)0.12355 (13)0.0558 (8)
C6C0.4121 (3)0.3045 (2)0.04785 (14)0.0634 (9)
C7C0.3927 (2)0.45253 (16)0.24789 (11)0.0437 (6)
C8C0.2887 (3)0.4480 (2)0.29377 (13)0.0590 (8)
C9C0.3272 (3)0.5046 (2)0.36902 (14)0.0655 (9)
C11C0.5713 (3)0.5698 (2)0.35748 (13)0.0580 (8)
C12C0.5369 (3)0.51594 (19)0.28148 (13)0.0531 (7)
N1A0.2765 (4)0.0508 (2)0.05903 (14)0.0871 (10)
N10A0.4666 (2)0.33599 (18)0.44927 (11)0.0606 (7)
C2A0.1771 (4)0.0791 (3)0.09962 (18)0.0894 (11)
C3A0.2095 (3)0.1351 (2)0.17561 (16)0.0745 (10)
C4A0.3522 (3)0.16351 (18)0.21337 (13)0.0505 (7)
C5A0.4571 (3)0.1350 (2)0.17111 (15)0.0674 (9)
C6A0.4127 (4)0.0795 (3)0.09543 (17)0.0837 (13)
C7A0.3917 (2)0.22305 (17)0.29524 (12)0.0476 (7)
C8A0.2900 (3)0.2127 (2)0.34193 (14)0.0586 (8)
C9A0.3316 (3)0.2695 (2)0.41713 (14)0.0638 (9)
C11A0.5650 (3)0.3463 (2)0.40546 (14)0.0634 (8)
C12A0.5329 (3)0.2921 (2)0.32938 (14)0.0589 (8)
O1W0.0731 (2)0.10775 (17)0.60475 (13)0.0826 (8)
O2W0.8154 (5)0.1331 (2)0.06996 (13)0.1525 (18)
O3W0.7415 (2)0.25135 (15)0.00975 (10)0.0804 (7)
O4W0.8191 (3)0.85004 (15)0.14037 (11)0.0915 (8)
O5W0.78772 (19)0.76679 (15)0.24697 (10)0.0689 (6)
H11'0.508400.791700.374400.136 (16)*
H12'0.570400.624200.092200.055 (6)*
H130.348800.540400.009900.072 (8)*
H140.128600.534000.054000.059 (7)*
H160.023100.657700.297000.048 (6)*
H170.253100.744900.371900.048 (6)*
H10.824000.016900.178000.080 (10)*
H20.859400.370800.210100.070 (8)*
H30.923300.488500.332600.050 (6)*
H40.964100.431900.426700.045 (6)*
H60.939600.100500.424300.052 (6)*
H70.874200.009400.298200.040 (5)*
H1B0.272300.807000.086300.099 (11)*
H2B0.084700.820200.146700.071 (8)*
H3B0.132800.912400.273600.071 (8)*
H5B0.567200.961700.267800.080 (9)*
H6B0.507800.871800.140400.071 (8)*
H8B0.194400.952300.393100.078 (8)*
H9B0.256101.052500.519100.072 (8)*
H11B0.653401.187000.499100.071 (8)*
H12B0.603901.092000.372900.065 (7)*
H2C0.078400.288700.028000.074 (8)*
H3C0.134100.380400.154800.070 (8)*
H5C0.555800.381700.145700.068 (8)*
H6C0.483300.283700.020200.070 (8)*
H8C0.191300.406000.273400.080 (9)*
H9C0.255300.502400.399300.076 (8)*
H10C0.489600.596900.447200.097 (11)*
H11C0.668200.611300.379800.062 (7)*
H12C0.610100.521700.252300.053 (6)*
H2A0.079700.060300.075600.103 (11)*
H3A0.135200.153900.201500.103 (11)*
H5A0.555600.152800.193400.091 (10)*
H6A0.484900.060800.067700.094 (10)*
H8A0.194100.167300.322300.072 (8)*
H9A0.261700.261300.447700.055 (6)*
H11A0.659900.392300.427000.071 (8)*
H12A0.605800.301400.300400.053 (6)*
H110.118300.151200.650300.128 (15)*
H120.052900.148400.586400.118 (15)*
H210.745200.112100.088700.14 (2)*
H220.820000.074000.048100.105 (13)*
H310.774500.222400.037500.067 (9)*
H320.798700.313700.034900.128 (15)*
H410.782700.807800.096600.115 (13)*
H420.808600.815200.167600.108 (13)*
H510.677500.741200.237400.134 (14)*
H520.798100.705600.226500.123 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0457 (3)0.0487 (3)0.0407 (3)0.0064 (2)0.0023 (2)0.0138 (2)
O110.0525 (9)0.0732 (11)0.0329 (8)0.0125 (8)0.0008 (6)0.0079 (7)
O120.0464 (9)0.0888 (13)0.0598 (10)0.0061 (8)0.0132 (8)0.0235 (10)
O130.0669 (10)0.0766 (12)0.0588 (10)0.0160 (9)0.0065 (8)0.0351 (9)
O140.0624 (10)0.0485 (9)0.0661 (11)0.0041 (8)0.0042 (8)0.0050 (8)
N110.0491 (10)0.0514 (10)0.0362 (8)0.0130 (8)0.0085 (7)0.0130 (8)
C120.0543 (13)0.0622 (14)0.0405 (11)0.0184 (11)0.0161 (10)0.0159 (10)
C130.0644 (14)0.0574 (13)0.0300 (9)0.0160 (11)0.0117 (9)0.0140 (9)
C140.0542 (12)0.0466 (11)0.0294 (9)0.0082 (9)0.0029 (9)0.0138 (8)
C150.0442 (10)0.0382 (10)0.0317 (9)0.0062 (8)0.0041 (8)0.0139 (8)
C160.0505 (11)0.0492 (11)0.0333 (9)0.0117 (9)0.0123 (9)0.0163 (9)
C170.0596 (13)0.0515 (12)0.0275 (9)0.0141 (10)0.0076 (9)0.0122 (9)
C180.0511 (12)0.0463 (11)0.0296 (9)0.0117 (9)0.0015 (8)0.0116 (8)
C190.0462 (11)0.0409 (10)0.0310 (9)0.0119 (8)0.0063 (8)0.0144 (8)
C200.0488 (11)0.0383 (10)0.0284 (8)0.0106 (8)0.0056 (8)0.0144 (8)
S20.0902 (5)0.0671 (4)0.0268 (2)0.0378 (3)0.0012 (3)0.0088 (2)
O10.0917 (12)0.0462 (9)0.0324 (7)0.0162 (8)0.0008 (8)0.0043 (6)
O20.0745 (11)0.0647 (10)0.0433 (8)0.0223 (9)0.0252 (8)0.0092 (8)
O30.0579 (11)0.1089 (16)0.0611 (11)0.0289 (11)0.0159 (9)0.0242 (11)
O40.312 (4)0.1128 (18)0.0348 (9)0.126 (2)0.0058 (16)0.0259 (11)
N10.0522 (10)0.0525 (11)0.0330 (8)0.0124 (8)0.0061 (7)0.0176 (8)
C20.0554 (13)0.0560 (13)0.0417 (11)0.0121 (10)0.0104 (10)0.0247 (10)
C30.0568 (13)0.0431 (12)0.0476 (12)0.0085 (9)0.0123 (10)0.0185 (10)
C40.0456 (11)0.0429 (11)0.0345 (10)0.0074 (9)0.0099 (8)0.0103 (8)
C50.0437 (10)0.0499 (12)0.0297 (9)0.0134 (9)0.0040 (8)0.0120 (8)
C60.0536 (12)0.0522 (12)0.0367 (10)0.0163 (10)0.0059 (9)0.0189 (9)
C70.0507 (12)0.0403 (11)0.0409 (11)0.0102 (9)0.0063 (9)0.0111 (9)
C80.0453 (11)0.0448 (11)0.0309 (9)0.0076 (9)0.0050 (8)0.0083 (8)
C90.0364 (9)0.0450 (11)0.0293 (8)0.0065 (8)0.0045 (7)0.0122 (8)
C100.0334 (9)0.0420 (10)0.0318 (9)0.0059 (8)0.0052 (7)0.0112 (8)
N1B0.0820 (15)0.0482 (11)0.0407 (10)0.0110 (10)0.0042 (10)0.0122 (9)
N10B0.0658 (12)0.0696 (13)0.0365 (9)0.0125 (10)0.0029 (9)0.0135 (9)
C2B0.0655 (16)0.0625 (15)0.0497 (13)0.0115 (12)0.0139 (12)0.0099 (12)
C3B0.0541 (13)0.0619 (15)0.0494 (13)0.0120 (11)0.0009 (11)0.0132 (11)
C4B0.0524 (12)0.0420 (11)0.0391 (10)0.0064 (9)0.0002 (9)0.0151 (9)
C5B0.0527 (13)0.0591 (14)0.0430 (12)0.0039 (10)0.0017 (10)0.0141 (10)
C6B0.0736 (16)0.0565 (14)0.0433 (12)0.0087 (12)0.0106 (12)0.0144 (11)
C7B0.0486 (11)0.0492 (12)0.0388 (10)0.0086 (9)0.0010 (9)0.0162 (9)
C8B0.0558 (14)0.0630 (15)0.0429 (11)0.0003 (11)0.0046 (10)0.0159 (11)
C9B0.0631 (15)0.0747 (17)0.0452 (12)0.0099 (13)0.0136 (11)0.0204 (12)
C11B0.0561 (14)0.0697 (16)0.0423 (12)0.0022 (12)0.0045 (11)0.0095 (11)
C12B0.0483 (12)0.0688 (15)0.0387 (11)0.0072 (11)0.0034 (10)0.0121 (11)
N1C0.0845 (15)0.0568 (12)0.0421 (10)0.0202 (11)0.0071 (11)0.0138 (9)
N10C0.0616 (12)0.0696 (13)0.0377 (10)0.0184 (10)0.0049 (9)0.0141 (9)
C2C0.0655 (15)0.0658 (16)0.0476 (13)0.0161 (12)0.0028 (12)0.0138 (12)
C3C0.0549 (13)0.0603 (14)0.0472 (12)0.0179 (11)0.0066 (10)0.0171 (11)
C4C0.0527 (12)0.0428 (11)0.0385 (10)0.0131 (9)0.0085 (9)0.0180 (9)
C5C0.0537 (13)0.0680 (15)0.0442 (12)0.0185 (11)0.0106 (10)0.0196 (11)
C6C0.0778 (17)0.0694 (16)0.0449 (12)0.0279 (14)0.0201 (13)0.0188 (12)
C7C0.0475 (11)0.0470 (11)0.0400 (10)0.0161 (9)0.0079 (9)0.0194 (9)
C8C0.0452 (12)0.0741 (16)0.0443 (12)0.0125 (11)0.0089 (10)0.0114 (11)
C9C0.0533 (14)0.0862 (19)0.0470 (13)0.0180 (13)0.0148 (11)0.0155 (13)
C11C0.0515 (13)0.0678 (15)0.0468 (12)0.0075 (11)0.0030 (10)0.0213 (11)
C12C0.0503 (12)0.0647 (14)0.0434 (11)0.0092 (10)0.0102 (10)0.0250 (11)
N1A0.124 (2)0.0760 (17)0.0513 (13)0.0254 (16)0.0017 (15)0.0188 (12)
N10A0.0553 (11)0.0761 (14)0.0452 (10)0.0197 (10)0.0112 (9)0.0173 (10)
C2A0.091 (2)0.100 (2)0.0603 (18)0.0239 (19)0.0157 (17)0.0202 (17)
C3A0.0708 (17)0.087 (2)0.0579 (15)0.0222 (15)0.0017 (14)0.0221 (15)
C4A0.0573 (13)0.0492 (12)0.0444 (11)0.0118 (10)0.0052 (10)0.0211 (10)
C5A0.0708 (17)0.0709 (17)0.0528 (14)0.0175 (13)0.0135 (13)0.0174 (13)
C6A0.113 (3)0.082 (2)0.0510 (15)0.0334 (19)0.0226 (17)0.0157 (14)
C7A0.0482 (11)0.0515 (12)0.0446 (11)0.0143 (9)0.0080 (9)0.0207 (10)
C8A0.0457 (12)0.0684 (15)0.0544 (13)0.0088 (11)0.0108 (10)0.0210 (12)
C9A0.0493 (13)0.0856 (18)0.0524 (13)0.0174 (12)0.0181 (11)0.0225 (13)
C11A0.0491 (13)0.0781 (17)0.0505 (13)0.0099 (12)0.0072 (11)0.0174 (12)
C12A0.0496 (13)0.0727 (16)0.0522 (13)0.0120 (11)0.0144 (11)0.0251 (12)
O1W0.0901 (14)0.0730 (13)0.0819 (15)0.0155 (11)0.0042 (12)0.0363 (12)
O2W0.306 (5)0.102 (2)0.0443 (12)0.070 (3)0.007 (2)0.0203 (14)
O3W0.1048 (15)0.0585 (11)0.0523 (10)0.0120 (11)0.0120 (10)0.0054 (9)
O4W0.158 (2)0.0514 (10)0.0476 (10)0.0223 (12)0.0087 (12)0.0071 (9)
O5W0.0570 (10)0.0710 (12)0.0697 (11)0.0176 (9)0.0058 (9)0.0191 (10)
Geometric parameters (Å, º) top
S1—O121.4413 (19)C7—C81.364 (3)
S1—O131.444 (2)C8—C91.419 (3)
S1—O141.442 (2)C9—C101.420 (3)
S1—C151.770 (2)C2—H20.9306
S2—O21.432 (2)C3—H30.9300
S2—O31.451 (2)C4—H40.9302
S2—O41.437 (3)C6—H60.9290
S2—C51.777 (2)C7—H70.9295
O11—C181.346 (3)C2B—C3B1.367 (4)
O11—H11'0.8185C3B—C4B1.389 (4)
O1—C81.346 (2)C4B—C7B1.474 (3)
O1—H10.8193C4B—C5B1.386 (3)
N11—C121.319 (3)C5B—C6B1.372 (3)
N11—C191.366 (3)C7B—C12B1.391 (4)
O1W—H120.8370C7B—C8B1.371 (3)
O1W—H110.8794C8B—C9B1.384 (3)
N1—C21.319 (3)C11B—C12B1.377 (3)
N1—C91.368 (3)C2B—H2B0.9303
O2W—H220.8137C3B—H3B0.9301
O2W—H210.8197C5B—H5B0.9305
N1B—C6B1.323 (4)C6B—H6B0.9297
N1B—C2B1.317 (4)C8B—H8B0.9301
N10B—C9B1.334 (4)C9B—H9B0.9303
N10B—C11B1.321 (3)C11B—H11B0.9298
N1B—H1B0.8596C12B—H12B0.9295
O3W—H310.8751C2C—C3C1.378 (3)
O3W—H320.8571C3C—C4C1.380 (3)
N1C—C2C1.322 (4)C4C—C5C1.382 (3)
N1C—C6C1.323 (4)C4C—C7C1.484 (3)
N10C—C9C1.329 (4)C5C—C6C1.378 (3)
N10C—C11C1.328 (3)C7C—C12C1.391 (4)
O4W—H420.8434C7C—C8C1.375 (3)
O4W—H410.8333C8C—C9C1.363 (3)
N10C—H10C0.8615C11C—C12C1.369 (3)
N1A—C6A1.315 (5)C2C—H2C0.9295
N1A—C2A1.315 (5)C3C—H3C0.9301
N10A—C11A1.318 (4)C5C—H5C0.9298
N10A—C9A1.332 (4)C6C—H6C0.9299
O5W—H510.9923C8C—H8C0.9300
O5W—H520.8572C9C—H9C0.9294
C12—C131.391 (4)C11C—H11C0.9303
C13—C141.357 (3)C12C—H12C0.9290
C14—C201.413 (3)C2A—C3A1.373 (4)
C15—C161.369 (3)C3A—C4A1.378 (4)
C15—C201.425 (3)C4A—C7A1.478 (3)
C16—C171.392 (3)C4A—C5A1.377 (4)
C17—C181.365 (3)C5A—C6A1.372 (4)
C18—C191.426 (3)C7A—C8A1.381 (4)
C19—C201.408 (3)C7A—C12A1.392 (4)
C12—H12'0.9299C8A—C9A1.364 (4)
C13—H130.9296C11A—C12A1.371 (4)
C14—H140.9299C2A—H2A0.9300
C16—H160.9305C3A—H3A0.9294
C17—H170.9302C5A—H5A0.9307
C2—C31.390 (3)C6A—H6A0.9302
C3—C41.366 (3)C8A—H8A0.9305
C4—C101.409 (3)C9A—H9A0.9302
C5—C61.366 (3)C11A—H11A0.9302
C5—C101.426 (3)C12A—H12A0.9315
C6—C71.409 (3)
S1···H142.7747C3A···H8A2.7413
S1···H32i3.1474C3B···H8B2.6877
S1···H52i2.7383C3C···H8C2.6843
S2···H9Aii3.0746C4···H11A2.8692
S2···H11Biii3.1737C4···H9Cii2.9641
S2···H42.7693C5···H9Aii2.9386
O1···N12.641 (3)C5A···H12A2.7390
O1···O2W2.991 (3)C5B···H12B2.6509
O1···O4Wiii2.574 (3)C5C···H12C2.7021
O1W···O4i2.796 (4)C6···H8Aii2.9501
O2···C9Civ3.293 (3)C6···H12Biii2.9180
O2···C43.155 (3)C6A···H213.0750
O2···C4v3.388 (3)C7···H12Biii3.0376
O2W···N12.843 (3)C7···H5Biii2.8963
O2W···O12.991 (3)C7···H8Aii2.8879
O2W···O3W2.580 (4)C8···H3Aii2.9269
O3···C11Cv3.370 (4)C8···H8Aii3.0635
O3···C4v3.348 (3)C8···H5Biii3.0309
O3···C9Aii3.236 (4)C8A···H3A2.7396
O3···C43.175 (3)C8B···H3B2.6840
O3W···O14ii2.679 (3)C8C···H3C2.6943
O3W···O2W2.580 (4)C9···H3Aii3.0767
O4···O1Wii2.796 (4)C9A···H10Civ2.7602
O4W···C8vi3.413 (3)C9B···H11'vii2.7740
O4W···O1vi2.574 (3)C11A···H10Civ2.8052
O4W···O5W2.736 (3)C11B···H17vii2.9640
O5W···C123.408 (3)C11B···H11'vii2.8626
O5W···O4W2.736 (3)C12···H512.6705
O5W···O113.153 (3)C12A···H5A2.7422
O5W···O12ii2.848 (3)C12B···H5B2.6560
O5W···N112.761 (3)C12C···H5C2.6997
O11···O5W3.153 (3)C18···H513.0924
O11···C5B3.419 (3)C19···H512.8493
O11···N10Bvii2.690 (2)H1···H72.3132
O11···C11C3.283 (4)H1···H42iii2.3062
O11···N112.643 (2)H1···H41iii2.3512
O12···O5Wi2.848 (3)H1···O4Wiii1.7664
O12···C12Ci3.210 (3)H1B···O3Wix1.7306
O13···C143.247 (3)H1B···H32ix2.2952
O14···O3Wi2.679 (3)H1B···H31ix2.2819
O14···C143.110 (3)H2···O14ii2.7012
O1···H212.5790H2B···O4Wi2.6535
O1···H222.8828H2B···O132.8573
O1W···H9Biii2.5526H3···O3v2.9037
O2···H9Civ2.5959H3A···C8A2.7396
O2···H11Biii2.6271H3A···C9i3.0767
O2···H4v2.7741H3A···C8i2.9269
O2···H42.6311H3A···H8A2.3059
O2W···H311.7283H3B···C8B2.6840
O3···H3v2.9037H3B···H8B2.1831
O3···H42.6286H3C···O142.8188
O3···H9Aii2.5717H3C···H8C2.2080
O3···H4v2.7514H3C···C8C2.6943
O3···H11Cv2.6588H4···O32.6286
O3W···H6C2.6042H4···S22.7693
O4···H16iv2.8924H4···O3v2.7514
O4···H17iv2.9156H4···O2v2.7741
O4···H62.4334H4···O22.6311
O4···H12ii1.9607H5A···N12.7525
O4W···H1vi1.7664H5A···H12A2.2933
O5W···H421.9087H5A···C12A2.7422
O5W···H7vi2.8646H5B···C7vi2.8963
O11···H512.4505H5B···C12B2.6560
O12···H162.4337H5B···H12B2.1487
O12···H52i2.0017H5B···C8vi3.0309
O12···H12Ci2.2894H5C···C12C2.6997
O12···H5Ci2.8291H5C···O12ii2.8291
O13···H14viii2.8709H5C···H12C2.2206
O13···H52i2.7492H6···O1Wxi2.7991
O13···H13viii2.8199H6···O42.4334
O13···H142.7305H6A···H212.3427
O13···H2B2.8573H6C···O3W2.6042
O14···H31i2.8598H7···O1Wxi2.8189
O14···H2i2.7012H7···H11xi2.5818
O14···H32i1.8289H7···O5Wiii2.8646
O14···H3C2.8188H7···H12.3132
O14···H142.5686H8A···C7i2.8879
N1···O2W2.843 (3)H8A···H3A2.3059
N1···O12.641 (3)H8A···C6i2.9501
N1B···C203.391 (3)H8A···C3A2.7413
N1B···O3Wix2.584 (3)H8A···C8i3.0635
N10A···C11Biii3.369 (4)H8B···H12x2.5529
N10A···N10Civ2.717 (3)H8B···O1Wx2.4620
N10B···O11vii2.690 (2)H8B···C3B2.6877
N11···C6B3.296 (4)H8B···H3B2.1831
N11···O5W2.761 (3)H8C···C2i2.8494
N11···O112.643 (2)H8C···H3C2.2080
N1···H212.6342H8C···C3C2.6843
N1···H5A2.7525H8C···C3i2.8663
N10A···H10Civ1.8564H9A···O3i2.5717
N10B···H11'vii1.8904H9A···S2i3.0746
N11···H522.8307H9A···C5i2.9386
N11···H511.8175H9B···O1Wvi2.5526
C2B···C203.429 (4)H9C···O2iv2.5959
C2B···C153.527 (4)H9C···C4i2.9641
C2C···C143.469 (4)H11'···H172.3255
C3···C8Cii3.559 (4)H11'···N10Bvii1.8904
C3B···C173.589 (4)H11'···C11Bvii2.8626
C3C···C143.302 (4)H11'···C9Bvii2.7740
C3C···C203.407 (4)H11A···C42.8692
C4···O33.175 (3)H11B···S2vi3.1737
C4···O3v3.348 (3)H11B···O2vi2.6271
C4···C11A3.532 (4)H11B···H17vii2.3534
C4···O2v3.388 (3)H11C···O3v2.6588
C4···O23.155 (3)H12···O4i1.9607
C4B···C173.594 (4)H12A···C22.8146
C4B···C183.381 (3)H12A···C5A2.7390
C5···C9Aii3.571 (4)H12A···C32.8807
C5A···C6Biii3.575 (4)H12A···H5A2.2933
C5B···O113.419 (3)H12B···C7vi3.0376
C5B···C183.444 (4)H12B···H5B2.1487
C5B···C193.506 (4)H12B···C5B2.6509
C6B···C193.367 (4)H12B···C6vi2.9180
C6B···O3Wix3.351 (3)H12C···C5C2.7021
C6B···C5Avi3.575 (4)H12C···H5C2.2206
C6B···N113.296 (4)H12C···O12ii2.2894
C7B···C8Avi3.472 (4)H13···O13viii2.8199
C7C···C193.478 (3)H14···O13viii2.8709
C8···O4Wiii3.413 (3)H14···O132.7305
C8A···C7Biii3.472 (4)H14···O142.5686
C8B···O1Wx3.312 (4)H14···S12.7747
C8C···C3i3.559 (4)H16···O4iv2.8924
C9A···C11Biii3.580 (4)H16···O122.4337
C9A···C5i3.571 (4)H17···H11'2.3255
C9A···C12Biii3.592 (4)H17···O4iv2.9156
C9A···O3i3.236 (4)H17···H11Bvii2.3534
C9B···C11Bvii3.539 (4)H17···C11Bvii2.9640
C9C···O2iv3.293 (3)H21···O12.5790
C11A···C43.532 (4)H21···C6A3.0750
C11B···C9Bvii3.539 (4)H21···H312.1240
C11B···C9Avi3.580 (4)H21···H6A2.3427
C11B···N10Avi3.369 (4)H21···N12.6342
C11C···O3v3.370 (4)H22···H312.3494
C11C···O113.283 (4)H22···O12.8828
C12···O5W3.408 (3)H22···H2Aii2.5489
C12B···C9Avi3.592 (4)H31···H212.1240
C12C···C183.582 (4)H31···O2W1.7283
C12C···O12ii3.210 (3)H31···O14ii2.8598
C14···C3C3.302 (4)H31···H222.3494
C14···C2C3.469 (4)H32···S1ii3.1474
C14···O133.247 (3)H32···O14ii1.8289
C14···O143.110 (3)H41···H1vi2.3512
C15···C2B3.527 (4)H42···O5W1.9087
C17···C3B3.589 (4)H42···H1vi2.3062
C17···C4B3.594 (4)H42···H512.2553
C18···C4B3.381 (3)H42···H522.2402
C18···C12C3.582 (4)H51···O112.4505
C18···C5B3.444 (4)H51···N111.8175
C19···C6B3.367 (4)H51···C122.6705
C19···C5B3.506 (4)H51···C183.0924
C19···C7C3.478 (3)H51···C192.8493
C20···C2B3.429 (4)H51···H422.2553
C20···C3C3.407 (4)H52···S1ii2.7383
C20···N1B3.391 (3)H52···O12ii2.0017
C2···H8Cii2.8494H52···O13ii2.7492
C2···H12A2.8146H52···N112.8307
C3···H12A2.8807H52···H422.2402
C3···H8Cii2.8663
O12—S1—O13112.76 (12)C3B—C4B—C7B122.0 (2)
O12—S1—O14112.21 (12)C5B—C4B—C7B120.95 (19)
O12—S1—C15105.43 (10)C4B—C5B—C6B119.8 (3)
O13—S1—O14113.37 (11)N1B—C6B—C5B121.0 (3)
O13—S1—C15106.71 (11)C8B—C7B—C12B117.1 (2)
O14—S1—C15105.59 (10)C4B—C7B—C12B120.95 (19)
O2—S2—C5106.05 (10)C4B—C7B—C8B121.9 (2)
O3—S2—O4114.46 (17)C7B—C8B—C9B119.3 (3)
O3—S2—C5106.19 (11)N10B—C9B—C8B123.5 (2)
O4—S2—C5105.02 (12)N10B—C11B—C12B123.2 (3)
O2—S2—O3112.16 (13)C7B—C12B—C11B119.8 (2)
O2—S2—O4112.14 (17)C3B—C2B—H2B119.77
C18—O11—H11'109.55N1B—C2B—H2B119.69
C8—O1—H1109.48C2B—C3B—H3B119.74
C12—N11—C19117.7 (2)C4B—C3B—H3B119.79
H11—O1W—H12101.99C4B—C5B—H5B120.15
C2—N1—C9117.86 (17)C6B—C5B—H5B120.06
H21—O2W—H2291.99N1B—C6B—H6B119.55
C2B—N1B—C6B121.2 (2)C5B—C6B—H6B119.48
C9B—N10B—C11B117.1 (2)C7B—C8B—H8B120.33
C6B—N1B—H1B119.42C9B—C8B—H8B120.35
C2B—N1B—H1B119.36N10B—C9B—H9B118.27
H31—O3W—H3296.23C8B—C9B—H9B118.25
C2C—N1C—C6C116.6 (2)C12B—C11B—H11B118.34
C9C—N10C—C11C121.2 (2)N10B—C11B—H11B118.48
H41—O4W—H42106.94C11B—C12B—H12B120.12
C11C—N10C—H10C119.46C7B—C12B—H12B120.11
C9C—N10C—H10C119.31N1C—C2C—C3C123.2 (3)
C2A—N1A—C6A116.1 (3)C2C—C3C—C4C119.9 (2)
C9A—N10A—C11A117.6 (2)C5C—C4C—C7C121.06 (19)
H51—O5W—H5294.53C3C—C4C—C7C121.81 (19)
N11—C12—C13123.7 (2)C3C—C4C—C5C117.1 (2)
C12—C13—C14119.4 (2)C4C—C5C—C6C118.5 (2)
C13—C14—C20119.42 (19)N1C—C6C—C5C124.6 (3)
C16—C15—C20119.28 (18)C8C—C7C—C12C117.4 (2)
S1—C15—C20120.77 (14)C4C—C7C—C8C121.0 (2)
S1—C15—C16119.93 (15)C4C—C7C—C12C121.64 (19)
C15—C16—C17122.01 (19)C7C—C8C—C9C120.5 (3)
C16—C17—C18120.75 (18)N10C—C9C—C8C120.5 (3)
O11—C18—C17124.69 (18)N10C—C11C—C12C120.2 (3)
O11—C18—C19116.60 (17)C7C—C12C—C11C120.2 (2)
C17—C18—C19118.71 (18)N1C—C2C—H2C118.38
N11—C19—C18116.67 (17)C3C—C2C—H2C118.46
C18—C19—C20120.88 (18)C2C—C3C—H3C120.07
N11—C19—C20122.46 (17)C4C—C3C—H3C119.99
C14—C20—C19117.29 (18)C6C—C5C—H5C120.76
C14—C20—C15124.38 (18)C4C—C5C—H5C120.72
C15—C20—C19118.32 (16)N1C—C6C—H6C117.67
N11—C12—H12'118.08C5C—C6C—H6C117.72
C13—C12—H12'118.22C7C—C8C—H8C119.84
C12—C13—H13120.28C9C—C8C—H8C119.65
C14—C13—H13120.30C8C—C9C—H9C119.72
C20—C14—H14120.31N10C—C9C—H9C119.75
C13—C14—H14120.27C12C—C11C—H11C119.90
C17—C16—H16118.96N10C—C11C—H11C119.92
C15—C16—H16119.03C11C—C12C—H12C119.90
C18—C17—H17119.62C7C—C12C—H12C119.93
C16—C17—H17119.63N1A—C2A—C3A123.5 (3)
N1—C2—C3123.6 (2)C2A—C3A—C4A120.0 (3)
C2—C3—C4119.4 (2)C5A—C4A—C7A121.4 (2)
C3—C4—C10119.76 (19)C3A—C4A—C7A121.7 (2)
S2—C5—C10120.49 (17)C3A—C4A—C5A116.9 (2)
C6—C5—C10119.33 (18)C4A—C5A—C6A118.4 (3)
S2—C5—C6120.18 (16)N1A—C6A—C5A125.3 (3)
C5—C6—C7122.0 (2)C4A—C7A—C8A121.5 (2)
C6—C7—C8120.0 (2)C8A—C7A—C12A116.5 (2)
O1—C8—C9116.12 (19)C4A—C7A—C12A122.0 (2)
C7—C8—C9119.93 (18)C7A—C8A—C9A119.4 (3)
O1—C8—C7124.0 (2)N10A—C9A—C8A123.7 (3)
N1—C9—C10122.6 (2)N10A—C11A—C12A122.6 (3)
C8—C9—C10120.05 (18)C7A—C12A—C11A120.2 (3)
N1—C9—C8117.38 (17)N1A—C2A—H2A118.32
C4—C10—C9116.77 (18)C3A—C2A—H2A118.19
C4—C10—C5124.53 (17)C2A—C3A—H3A119.95
C5—C10—C9118.69 (19)C4A—C3A—H3A120.10
C3—C2—H2118.16C6A—C5A—H5A120.88
N1—C2—H2118.24C4A—C5A—H5A120.76
C4—C3—H3120.22C5A—C6A—H6A117.28
C2—C3—H3120.36N1A—C6A—H6A117.47
C3—C4—H4120.07C7A—C8A—H8A120.31
C10—C4—H4120.16C9A—C8A—H8A120.32
C7—C6—H6119.05N10A—C9A—H9A118.12
C5—C6—H6118.98C8A—C9A—H9A118.14
C6—C7—H7119.99C12A—C11A—H11A118.73
C8—C7—H7119.99N10A—C11A—H11A118.69
N1B—C2B—C3B120.5 (3)C11A—C12A—H12A119.92
C2B—C3B—C4B120.5 (3)C7A—C12A—H12A119.84
C3B—C4B—C5B117.0 (2)
O12—S1—C15—C164.5 (2)C10—C5—C6—C70.5 (3)
O12—S1—C15—C20177.15 (19)C5—C6—C7—C80.4 (3)
O13—S1—C15—C16115.6 (2)C6—C7—C8—O1178.5 (2)
O13—S1—C15—C2062.7 (2)C6—C7—C8—C91.3 (3)
O14—S1—C15—C16123.5 (2)C7—C8—C9—C101.2 (3)
O14—S1—C15—C2058.2 (2)O1—C8—C9—N11.2 (3)
O4—S2—C5—C61.3 (2)O1—C8—C9—C10178.56 (18)
O4—S2—C5—C10177.5 (2)C7—C8—C9—N1178.99 (19)
O2—S2—C5—C1058.62 (19)N1—C9—C10—C5179.91 (18)
O3—S2—C5—C6120.28 (19)C8—C9—C10—C50.3 (3)
O2—S2—C5—C6120.23 (18)C8—C9—C10—C4179.59 (18)
O3—S2—C5—C1060.9 (2)N1—C9—C10—C40.2 (3)
C12—N11—C19—C200.7 (3)N1B—C2B—C3B—C4B0.9 (4)
C19—N11—C12—C131.7 (4)C2B—C3B—C4B—C5B0.6 (4)
C12—N11—C19—C18179.4 (2)C2B—C3B—C4B—C7B179.6 (3)
C2—N1—C9—C8179.42 (19)C3B—C4B—C7B—C12B157.7 (3)
C2—N1—C9—C100.4 (3)C5B—C4B—C7B—C12B22.5 (4)
C9—N1—C2—C30.1 (3)C5B—C4B—C7B—C8B159.7 (3)
C2B—N1B—C6B—C5B0.5 (4)C3B—C4B—C5B—C6B1.6 (4)
C6B—N1B—C2B—C3B1.5 (4)C3B—C4B—C7B—C8B20.1 (4)
C9B—N10B—C11B—C12B0.1 (4)C7B—C4B—C5B—C6B178.6 (2)
C11B—N10B—C9B—C8B0.3 (4)C4B—C5B—C6B—N1B1.1 (4)
C6C—N1C—C2C—C3C1.2 (4)C12B—C7B—C8B—C9B0.3 (4)
C2C—N1C—C6C—C5C0.3 (4)C4B—C7B—C12B—C11B178.3 (2)
C9C—N10C—C11C—C12C0.2 (4)C4B—C7B—C8B—C9B178.1 (2)
C11C—N10C—C9C—C8C1.6 (4)C8B—C7B—C12B—C11B0.5 (4)
C6A—N1A—C2A—C3A0.1 (6)C7B—C8B—C9B—N10B0.1 (4)
C2A—N1A—C6A—C5A0.5 (6)N10B—C11B—C12B—C7B0.3 (4)
C9A—N10A—C11A—C12A0.3 (4)N1C—C2C—C3C—C4C1.4 (4)
C11A—N10A—C9A—C8A0.5 (4)C2C—C3C—C4C—C5C0.0 (4)
N11—C12—C13—C141.2 (4)C2C—C3C—C4C—C7C179.9 (2)
C12—C13—C14—C200.3 (4)C5C—C4C—C7C—C12C25.2 (4)
C13—C14—C20—C15177.4 (2)C7C—C4C—C5C—C6C178.7 (2)
C13—C14—C20—C191.2 (3)C3C—C4C—C7C—C12C154.7 (3)
C16—C15—C20—C190.3 (3)C5C—C4C—C7C—C8C154.7 (3)
S1—C15—C20—C142.8 (3)C3C—C4C—C7C—C8C25.3 (4)
S1—C15—C16—C17177.46 (19)C3C—C4C—C5C—C6C1.4 (4)
C16—C15—C20—C14178.9 (2)C4C—C5C—C6C—N1C1.7 (5)
C20—C15—C16—C170.9 (4)C4C—C7C—C8C—C9C179.5 (2)
S1—C15—C20—C19178.62 (17)C8C—C7C—C12C—C11C0.8 (4)
C15—C16—C17—C180.3 (4)C12C—C7C—C8C—C9C0.5 (4)
C16—C17—C18—C191.5 (4)C4C—C7C—C12C—C11C179.1 (2)
C16—C17—C18—O11178.0 (2)C7C—C8C—C9C—N10C1.7 (4)
O11—C18—C19—C20176.9 (2)N10C—C11C—C12C—C7C1.0 (4)
C17—C18—C19—N11177.3 (2)N1A—C2A—C3A—C4A0.8 (6)
O11—C18—C19—N113.1 (3)C2A—C3A—C4A—C5A1.3 (5)
C17—C18—C19—C202.7 (3)C2A—C3A—C4A—C7A179.5 (3)
N11—C19—C20—C140.8 (3)C3A—C4A—C7A—C8A30.5 (4)
N11—C19—C20—C15178.0 (2)C5A—C4A—C7A—C12A29.4 (4)
C18—C19—C20—C14179.2 (2)C3A—C4A—C7A—C12A149.7 (3)
C18—C19—C20—C152.1 (3)C5A—C4A—C7A—C8A150.4 (3)
N1—C2—C3—C40.3 (3)C3A—C4A—C5A—C6A1.0 (4)
C2—C3—C4—C100.5 (3)C7A—C4A—C5A—C6A179.8 (3)
C3—C4—C10—C90.2 (3)C4A—C5A—C6A—N1A0.1 (6)
C3—C4—C10—C5179.65 (19)C4A—C7A—C8A—C9A179.9 (3)
S2—C5—C10—C9178.33 (15)C12A—C7A—C8A—C9A0.3 (4)
C6—C5—C10—C90.5 (3)C8A—C7A—C12A—C11A0.5 (4)
S2—C5—C6—C7178.38 (16)C4A—C7A—C12A—C11A179.7 (3)
C6—C5—C10—C4179.59 (19)C7A—C8A—C9A—N10A0.2 (5)
S2—C5—C10—C41.5 (3)N10A—C11A—C12A—C7A0.2 (5)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x, y1, z; (iv) x+1, y+1, z+1; (v) x+2, y+1, z+1; (vi) x, y+1, z; (vii) x+1, y+2, z+1; (viii) x, y+1, z; (ix) x+1, y+1, z; (x) x, y+1, z+1; (xi) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O4Wiii0.821.772.574 (3)168
N1B—H1B···O3Wix0.861.732.584 (3)172
N10C—H10C···N10Aiv0.861.862.717 (3)177
O1W—H11···O5Wiv0.881.932.802 (3)174
O11—H11···N10Bvii0.821.892.690 (2)165
O1W—H12···O4i0.841.962.796 (4)176
O2W—H21···O10.822.582.991 (3)113
O2W—H22···N1Axii0.812.152.790 (4)136
O3W—H31···O2W0.881.732.580 (4)164
O3W—H32···O14ii0.861.832.679 (3)171
O4W—H41···N1Cix0.831.972.792 (3)170
O4W—H42···O5W0.841.912.736 (3)167
O5W—H51···O110.992.453.153 (3)127
O5W—H51···N110.991.822.761 (3)158
O5W—H52···O12ii0.862.002.848 (3)169
C8B—H8B···O1Wx0.932.463.312 (4)152
C9B—H9B···O1Wvi0.932.553.425 (4)156
C12C—H12C···O12ii0.932.293.210 (3)171
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x, y1, z; (iv) x+1, y+1, z+1; (vi) x, y+1, z; (vii) x+1, y+2, z+1; (ix) x+1, y+1, z; (x) x, y+1, z+1; (xii) x+1, y, z.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds