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Cations of the title compound, [Cu(C5H4NOS)(C12H8N2)]2(S4O6)·3H2O, assemble into dimers through paired C—H...S hydrogen bonds, and neighbouring dimers are linked into sheets by hydrogen bonds built from the water mol­ecules and the tetra­thio­nate anions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043637/at2129sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043637/at2129Isup2.hkl
Contains datablock I

CCDC reference: 607472

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.019 Å
  • R factor = 0.045
  • wR factor = 0.117
  • Data-to-parameter ratio = 6.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 19
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.87 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu2 - S2 .. 5.05 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu2 - O2 .. 6.56 su 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 C33 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S6 PLAT417_ALERT_2_C Short Inter D-H..H-D H35 .. H35 .. 2.14 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. S2 .. 2.99 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H19 .. S1 .. 2.94 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H22 .. O11 .. 2.64 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H8 .. O6 .. 2.63 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H30 .. O4 .. 2.64 Ang.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.01 From the CIF: _reflns_number_total 3657 Count of symmetry unique reflns 3667 Completeness (_total/calc) 99.73% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis[1-hydroxypyridine-2(1H)-thionato-κ2S,O)(1,10- phenanthrolineκ2N,N')copper(II) tetrathionate trihydrate top
Crystal data top
[Cu(C5H4NOS)(C12H8N2)]2(S4O6)·3H2OF(000) = 2072
Mr = 1018.08Dx = 1.696 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2yCell parameters from 2255 reflections
a = 26.449 (5) Åθ = 2.8–21.4°
b = 14.078 (3) ŵ = 1.45 mm1
c = 11.802 (2) ÅT = 298 K
β = 114.882 (3)°Block, brown
V = 3986.8 (13) Å30.35 × 0.29 × 0.24 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3657 independent reflections
Radiation source: fine-focus sealed tube2487 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 3123
Tmin = 0.631, Tmax = 0.723k = 1615
10595 measured reflectionsl = 1314
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.117H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0591P)2 + 0.1305P]
where P = (Fo2 + 2Fc2)/3
3657 reflections(Δ/σ)max < 0.001
532 parametersΔρmax = 0.58 e Å3
1 restraintΔρmin = 0.38 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*/Ueq
Cu10.07267 (4)0.37251 (8)0.06526 (10)0.0389 (3)
Cu20.13984 (5)0.44071 (9)0.79820 (12)0.0512 (4)
N10.0370 (3)0.2142 (6)0.0916 (8)0.0416 (19)
N20.0895 (3)0.5062 (6)0.1182 (8)0.042 (2)
N30.1202 (3)0.3464 (5)0.2448 (7)0.0374 (19)
N40.0995 (3)0.5954 (7)0.6395 (10)0.058 (3)
N50.1828 (3)0.4668 (6)0.9819 (8)0.045 (2)
N60.1533 (3)0.3073 (6)0.8536 (9)0.050 (2)
O10.0646 (3)0.2401 (5)0.0293 (7)0.0484 (18)
O20.1300 (3)0.5757 (7)0.7637 (8)0.079 (3)
O30.2761 (3)0.2898 (5)0.7862 (8)0.064 (2)
O40.2470 (2)0.4441 (6)0.8197 (7)0.062 (2)
O50.3059 (3)0.3479 (7)0.9961 (7)0.085 (3)
O60.3183 (3)0.3642 (6)0.5496 (6)0.0586 (19)
O70.3569 (3)0.5085 (6)0.5111 (6)0.074 (2)
O80.4155 (2)0.3969 (5)0.6636 (6)0.0612 (19)
O90.5051 (3)0.3461 (10)0.8853 (9)0.147 (5)
H350.52490.37970.94830.221*
H360.47870.38210.83900.221*
O100.4449 (4)0.4764 (8)0.4190 (9)0.122 (4)
H370.41830.48900.43900.182*
H380.42960.45180.34670.182*
O110.4126 (3)0.3668 (8)0.2018 (7)0.111 (3)
H390.38060.35500.14420.167*
H400.43580.34460.17600.167*
S10.02702 (11)0.39832 (19)0.1395 (3)0.0468 (6)
S20.08502 (12)0.4100 (2)0.5974 (3)0.0635 (9)
S30.28879 (9)0.3709 (2)0.8675 (2)0.0454 (6)
S40.36505 (9)0.4318 (2)0.8799 (2)0.0473 (6)
S50.34429 (11)0.51667 (19)0.7301 (3)0.0563 (7)
S60.36055 (9)0.4353 (2)0.5983 (2)0.0452 (6)
C10.0180 (4)0.2806 (7)0.1819 (10)0.042 (2)
C20.0092 (4)0.2494 (9)0.3039 (11)0.060 (3)
H20.02300.29320.36880.072*
C30.0161 (5)0.1523 (10)0.3295 (12)0.067 (4)
H30.03390.13130.41160.080*
C40.0034 (4)0.0881 (9)0.2341 (12)0.063 (3)
H40.00170.02330.25010.076*
C50.0300 (4)0.1201 (8)0.1174 (11)0.054 (3)
H50.04410.07670.05200.065*
C60.0742 (4)0.5852 (8)0.0534 (11)0.048 (3)
H60.05160.58120.03180.058*
C70.0906 (5)0.6749 (8)0.1069 (13)0.063 (3)
H70.07810.72910.05810.076*
C80.1248 (5)0.6829 (8)0.2302 (13)0.064 (3)
H80.13620.74250.26570.077*
C90.1428 (4)0.6008 (8)0.3038 (10)0.046 (3)
C100.1238 (4)0.5140 (7)0.2438 (10)0.040 (2)
C110.1395 (3)0.4278 (8)0.3103 (9)0.041 (2)
C120.1747 (3)0.4258 (9)0.4374 (9)0.048 (3)
C130.1892 (4)0.3386 (10)0.4966 (11)0.060 (4)
H130.21260.33570.58130.072*
C140.1694 (4)0.2583 (9)0.4318 (11)0.054 (3)
H140.17910.19940.47070.065*
C150.1339 (4)0.2648 (8)0.3044 (10)0.048 (3)
H150.11950.20920.26020.057*
C160.1789 (4)0.5977 (9)0.4329 (12)0.061 (3)
H160.19290.65470.47410.073*
C170.1937 (5)0.5184 (10)0.4973 (12)0.061 (3)
H170.21650.52100.58250.073*
C180.0767 (4)0.5285 (8)0.5538 (10)0.048 (3)
C190.0453 (5)0.5567 (11)0.4299 (11)0.069 (4)
H190.02870.51150.36780.083*
C200.0394 (5)0.6495 (15)0.4017 (14)0.087 (5)
H200.01810.66920.32010.105*
C210.0648 (6)0.7149 (11)0.4937 (17)0.084 (4)
H210.06100.77920.47370.100*
C220.0947 (6)0.6889 (10)0.6102 (16)0.085 (4)
H220.11230.73420.67150.102*
C230.1978 (4)0.5478 (9)1.0413 (12)0.054 (3)
H230.18650.60380.99560.064*
C240.2293 (5)0.5540 (11)1.1672 (12)0.066 (4)
H240.23760.61291.20670.079*
C250.2482 (4)0.4735 (12)1.2331 (12)0.066 (4)
H250.27110.47681.31810.080*
C260.2335 (4)0.3836 (11)1.1738 (11)0.059 (3)
C270.2006 (3)0.3848 (9)1.0465 (9)0.042 (3)
C280.1845 (4)0.3013 (8)0.9780 (11)0.043 (3)
C290.2025 (5)0.2112 (10)1.0424 (14)0.065 (4)
C300.1856 (5)0.1295 (10)0.9710 (17)0.080 (5)
H300.19680.07041.00860.096*
C310.1532 (5)0.1348 (9)0.8481 (17)0.078 (4)
H310.14010.07990.80090.093*
C320.1393 (4)0.2251 (10)0.7917 (12)0.065 (4)
H320.11890.22750.70550.078*
C330.2523 (5)0.2973 (14)1.2359 (14)0.086 (5)
H330.27570.29741.32080.103*
C340.2369 (5)0.2135 (12)1.1743 (14)0.075 (4)
H340.24890.15681.21790.090*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0387 (6)0.0354 (6)0.0398 (7)0.0029 (6)0.0137 (5)0.0012 (6)
Cu20.0540 (7)0.0517 (8)0.0462 (8)0.0045 (7)0.0194 (6)0.0034 (7)
N10.045 (4)0.038 (5)0.041 (5)0.002 (4)0.018 (4)0.007 (4)
N20.043 (4)0.032 (5)0.054 (6)0.003 (4)0.023 (4)0.007 (4)
N30.036 (4)0.033 (5)0.039 (5)0.004 (3)0.011 (3)0.007 (4)
N40.050 (5)0.055 (7)0.069 (7)0.003 (5)0.025 (5)0.016 (6)
N50.042 (5)0.051 (6)0.049 (5)0.001 (4)0.025 (4)0.004 (5)
N60.046 (5)0.041 (5)0.073 (7)0.001 (4)0.035 (5)0.011 (5)
O10.055 (4)0.040 (4)0.041 (4)0.003 (3)0.012 (3)0.004 (4)
O20.063 (5)0.106 (8)0.055 (5)0.016 (5)0.010 (4)0.039 (5)
O30.052 (4)0.056 (5)0.082 (6)0.002 (4)0.026 (4)0.010 (4)
O40.042 (4)0.063 (5)0.085 (5)0.009 (4)0.032 (4)0.000 (4)
O50.063 (4)0.139 (9)0.057 (5)0.017 (5)0.029 (4)0.032 (5)
O60.063 (4)0.055 (5)0.051 (4)0.013 (4)0.017 (3)0.006 (4)
O70.094 (5)0.072 (6)0.048 (5)0.015 (5)0.022 (4)0.012 (4)
O80.047 (3)0.074 (5)0.058 (4)0.012 (3)0.018 (3)0.007 (4)
O90.065 (5)0.240 (15)0.100 (7)0.002 (7)0.000 (5)0.089 (9)
O100.152 (8)0.134 (10)0.124 (8)0.041 (8)0.102 (7)0.015 (7)
O110.087 (6)0.158 (9)0.068 (6)0.014 (7)0.012 (4)0.011 (7)
S10.0575 (15)0.0402 (15)0.0402 (13)0.0026 (11)0.0181 (11)0.0010 (11)
S20.0727 (18)0.060 (2)0.0572 (18)0.0006 (15)0.0267 (15)0.0019 (15)
S30.0404 (12)0.0537 (16)0.0449 (14)0.0025 (14)0.0207 (11)0.0015 (16)
S40.0399 (12)0.0608 (16)0.0423 (13)0.0061 (13)0.0184 (10)0.0074 (13)
S50.0685 (17)0.0358 (14)0.077 (2)0.0008 (13)0.0426 (15)0.0013 (14)
S60.0439 (13)0.0506 (15)0.0394 (13)0.0045 (14)0.0159 (10)0.0015 (14)
C10.031 (5)0.044 (6)0.051 (7)0.000 (4)0.017 (5)0.001 (5)
C20.064 (7)0.062 (8)0.051 (8)0.013 (6)0.020 (6)0.024 (6)
C30.065 (7)0.075 (10)0.051 (7)0.001 (7)0.016 (6)0.034 (7)
C40.058 (7)0.046 (7)0.083 (9)0.011 (6)0.026 (7)0.031 (7)
C50.057 (6)0.031 (6)0.072 (8)0.002 (5)0.025 (6)0.005 (6)
C60.052 (6)0.036 (7)0.056 (7)0.002 (5)0.021 (5)0.002 (6)
C70.073 (8)0.038 (7)0.091 (10)0.008 (6)0.046 (8)0.008 (7)
C80.067 (8)0.043 (7)0.091 (10)0.016 (6)0.042 (8)0.014 (7)
C90.038 (5)0.044 (7)0.066 (8)0.004 (5)0.030 (5)0.005 (6)
C100.032 (5)0.035 (6)0.059 (7)0.014 (5)0.026 (5)0.013 (5)
C110.034 (5)0.048 (7)0.051 (6)0.005 (5)0.026 (5)0.003 (6)
C120.029 (5)0.065 (8)0.046 (6)0.004 (5)0.012 (4)0.015 (6)
C130.047 (6)0.083 (11)0.041 (7)0.024 (6)0.011 (5)0.012 (7)
C140.059 (7)0.048 (7)0.051 (8)0.011 (6)0.019 (6)0.008 (6)
C150.049 (6)0.045 (7)0.053 (8)0.005 (5)0.025 (6)0.004 (6)
C160.055 (7)0.070 (9)0.063 (8)0.027 (7)0.029 (6)0.036 (7)
C170.054 (7)0.072 (9)0.053 (7)0.011 (7)0.018 (6)0.018 (8)
C180.038 (6)0.057 (7)0.055 (7)0.002 (5)0.025 (5)0.011 (6)
C190.057 (7)0.109 (12)0.041 (7)0.010 (7)0.021 (6)0.002 (8)
C200.075 (9)0.138 (15)0.063 (9)0.027 (10)0.043 (8)0.045 (11)
C210.080 (9)0.063 (9)0.114 (13)0.005 (8)0.046 (9)0.034 (10)
C220.106 (11)0.046 (8)0.116 (13)0.005 (8)0.060 (10)0.015 (8)
C230.052 (7)0.048 (8)0.070 (9)0.008 (6)0.035 (7)0.008 (6)
C240.056 (7)0.090 (11)0.058 (9)0.013 (7)0.032 (7)0.027 (8)
C250.033 (6)0.112 (13)0.053 (8)0.006 (7)0.018 (5)0.017 (9)
C260.049 (6)0.083 (9)0.057 (7)0.008 (7)0.032 (5)0.018 (8)
C270.036 (5)0.056 (7)0.044 (6)0.017 (5)0.026 (4)0.006 (6)
C280.036 (5)0.047 (6)0.059 (8)0.005 (5)0.033 (6)0.019 (6)
C290.056 (7)0.060 (9)0.104 (12)0.009 (7)0.057 (8)0.016 (8)
C300.054 (8)0.057 (9)0.141 (15)0.011 (7)0.053 (9)0.034 (11)
C310.057 (7)0.041 (8)0.157 (15)0.001 (6)0.066 (9)0.009 (9)
C320.046 (6)0.071 (10)0.079 (10)0.000 (6)0.029 (6)0.010 (8)
C330.062 (8)0.135 (15)0.064 (10)0.011 (10)0.030 (7)0.020 (11)
C340.066 (8)0.093 (11)0.081 (11)0.020 (8)0.044 (8)0.050 (9)
Geometric parameters (Å, º) top
Cu1—O11.904 (7)C6—H60.9300
Cu1—N21.975 (8)C7—C81.356 (15)
Cu1—N31.991 (8)C7—H70.9300
Cu1—S12.230 (3)C8—C91.403 (15)
Cu2—O21.938 (10)C8—H80.9300
Cu2—N61.971 (9)C9—C101.396 (14)
Cu2—N52.014 (9)C9—C161.419 (15)
Cu2—S22.240 (3)C10—C111.408 (15)
N1—C11.346 (12)C11—C121.394 (12)
N1—O11.351 (10)C12—C131.384 (16)
N1—C51.354 (13)C12—C171.467 (16)
N2—C61.313 (13)C13—C141.342 (16)
N2—C101.379 (13)C13—H130.9300
N3—C151.315 (12)C14—C151.400 (15)
N3—C111.356 (13)C14—H140.9300
N4—C181.326 (14)C15—H150.9300
N4—C221.354 (15)C16—C171.315 (17)
N4—O21.371 (12)C16—H160.9300
N5—C231.310 (13)C17—H170.9300
N5—C271.354 (13)C18—C191.401 (15)
N6—C321.336 (15)C19—C201.341 (19)
N6—C281.351 (13)C19—H190.9300
O3—S31.438 (8)C20—C211.366 (19)
O4—S31.441 (8)C20—H200.9300
O5—S31.426 (7)C21—C221.317 (19)
O6—S61.429 (7)C21—H210.9300
O7—S61.431 (7)C22—H220.9300
O8—S61.433 (6)C23—C241.368 (15)
O9—H350.8500C23—H230.9300
O9—H360.8500C24—C251.346 (18)
O10—H370.8500C24—H240.9300
O10—H380.8500C25—C261.419 (17)
O11—H390.8500C25—H250.9300
O11—H400.8500C26—C271.383 (14)
S1—C11.719 (10)C26—C331.40 (2)
S2—C181.732 (12)C27—C281.388 (15)
S3—S42.139 (3)C28—C291.452 (16)
S4—S52.010 (4)C29—C301.384 (18)
S5—S62.117 (4)C29—C341.436 (18)
C1—C21.383 (14)C30—C311.341 (18)
C2—C31.396 (16)C30—H300.9300
C2—H20.9300C31—C321.410 (17)
C3—C41.365 (16)C31—H310.9300
C3—H30.9300C32—H320.9300
C4—C51.334 (15)C33—C341.36 (2)
C4—H40.9300C33—H330.9300
C5—H50.9300C34—H340.9300
C6—C71.397 (15)
O1—Cu1—N2173.4 (3)C8—C9—C16126.2 (11)
O1—Cu1—N391.0 (3)N2—C10—C9123.2 (10)
N2—Cu1—N383.2 (3)N2—C10—C11115.9 (9)
O1—Cu1—S187.7 (2)C9—C10—C11120.9 (10)
N2—Cu1—S197.7 (3)N3—C11—C12121.1 (10)
N3—Cu1—S1174.1 (2)N3—C11—C10117.3 (8)
O2—Cu2—N6173.5 (4)C12—C11—C10121.6 (10)
O2—Cu2—N590.7 (4)C13—C12—C11118.6 (10)
N6—Cu2—N582.8 (4)C13—C12—C17125.4 (9)
O2—Cu2—S289.8 (3)C11—C12—C17116.0 (11)
N6—Cu2—S296.5 (3)C14—C13—C12120.1 (10)
N5—Cu2—S2174.6 (2)C14—C13—H13120.0
C1—N1—O1120.3 (8)C12—C13—H13120.0
C1—N1—C5122.1 (9)C13—C14—C15118.7 (11)
O1—N1—C5117.6 (9)C13—C14—H14120.6
C6—N2—C10117.5 (9)C15—C14—H14120.6
C6—N2—Cu1130.5 (8)N3—C15—C14122.7 (11)
C10—N2—Cu1112.0 (7)N3—C15—H15118.6
C15—N3—C11118.7 (9)C14—C15—H15118.6
C15—N3—Cu1129.7 (7)C17—C16—C9123.3 (11)
C11—N3—Cu1111.6 (6)C17—C16—H16118.3
C18—N4—C22122.1 (12)C9—C16—H16118.3
C18—N4—O2123.1 (10)C16—C17—C12121.2 (11)
C22—N4—O2114.8 (12)C16—C17—H17119.4
C23—N5—C27119.1 (9)C12—C17—H17119.4
C23—N5—Cu2129.9 (9)N4—C18—C19118.3 (11)
C27—N5—Cu2110.9 (7)N4—C18—S2119.8 (8)
C32—N6—C28116.2 (10)C19—C18—S2121.9 (10)
C32—N6—Cu2132.4 (9)C20—C19—C18119.4 (13)
C28—N6—Cu2111.3 (7)C20—C19—H19120.3
N1—O1—Cu1117.4 (6)C18—C19—H19120.3
N4—O2—Cu2112.9 (7)C19—C20—C21119.5 (13)
H35—O9—H36105.6C19—C20—H20120.3
H37—O10—H38105.1C21—C20—H20120.3
H39—O11—H40105.6C22—C21—C20121.4 (14)
C1—S1—Cu196.0 (4)C22—C21—H21119.3
C18—S2—Cu294.2 (4)C20—C21—H21119.3
O5—S3—O3114.2 (6)C21—C22—N4119.2 (15)
O5—S3—O4115.3 (5)C21—C22—H22120.4
O3—S3—O4112.4 (4)N4—C22—H22120.4
O5—S3—S498.7 (3)N5—C23—C24123.1 (12)
O3—S3—S4108.2 (3)N5—C23—H23118.5
O4—S3—S4106.6 (3)C24—C23—H23118.5
S5—S4—S3106.09 (14)C25—C24—C23118.8 (13)
S4—S5—S6105.05 (16)C25—C24—H24120.6
O6—S6—O7114.2 (4)C23—C24—H24120.6
O6—S6—O8113.4 (4)C24—C25—C26120.5 (11)
O7—S6—O8113.8 (4)C24—C25—H25119.7
O6—S6—S5108.0 (3)C26—C25—H25119.7
O7—S6—S599.6 (4)C27—C26—C33120.1 (14)
O8—S6—S5106.4 (3)C27—C26—C25116.2 (12)
N1—C1—C2117.5 (10)C33—C26—C25123.6 (13)
N1—C1—S1118.6 (8)N5—C27—C26122.2 (11)
C2—C1—S1123.8 (9)N5—C27—C28116.4 (8)
C1—C2—C3120.0 (12)C26—C27—C28121.4 (11)
C1—C2—H2120.0N6—C28—C27118.5 (10)
C3—C2—H2120.0N6—C28—C29122.6 (11)
C4—C3—C2120.0 (11)C27—C28—C29118.9 (11)
C4—C3—H3120.0C30—C29—C34125.0 (14)
C2—C3—H3120.0C30—C29—C28117.2 (13)
C5—C4—C3118.7 (11)C34—C29—C28117.8 (13)
C5—C4—H4120.7C31—C30—C29120.5 (13)
C3—C4—H4120.7C31—C30—H30119.7
C4—C5—N1121.7 (11)C29—C30—H30119.7
C4—C5—H5119.1C30—C31—C32118.8 (13)
N1—C5—H5119.1C30—C31—H31120.6
N2—C6—C7122.7 (11)C32—C31—H31120.6
N2—C6—H6118.6N6—C32—C31124.5 (13)
C7—C6—H6118.6N6—C32—H32117.8
C8—C7—C6120.0 (11)C31—C32—H32117.8
C8—C7—H7120.0C34—C33—C26121.0 (14)
C6—C7—H7120.0C34—C33—H33119.5
C7—C8—C9119.7 (11)C26—C33—H33119.5
C7—C8—H8120.2C33—C34—C29120.8 (13)
C9—C8—H8120.2C33—C34—H34119.6
C10—C9—C8116.9 (10)C29—C34—H34119.6
C10—C9—C16117.0 (10)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C13—H13···O30.932.383.291 (14)166
O9—H36···O80.852.052.785 (10)144
O10—H38···O110.851.982.800 (14)163
O10—H37···O70.852.142.989 (11)172
O9—H35···S4i0.852.863.594 (9)146
O9—H35···O9i0.852.452.83 (2)108
O11—H40···O9ii0.851.982.785 (12)158
O11—H39···O5iii0.852.022.859 (10)171
C2—H2···S2iv0.932.993.910 (13)170
C19—H19···S1iv0.932.943.856 (14)169
C21—H21···O8v0.932.573.331 (15)139
C22—H22···O11v0.932.643.406 (17)140
C8—H8···O6v0.932.633.499 (15)155
C24—H24···O3vi0.932.523.378 (17)153
C15—H15···S5vii0.932.863.592 (12)136
C30—H30···O4viii0.932.643.520 (16)159
Symmetry codes: (i) x+1, y, z+2; (ii) x+1, y, z+1; (iii) x, y, z1; (iv) x, y, z; (v) x+1/2, y+1/2, z+1; (vi) x+1/2, y+1/2, z+2; (vii) x+1/2, y1/2, z+1; (viii) x+1/2, y1/2, z+2.
 

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