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The asymmetric unit of the title compound, 3C26H10Cl4N4S4·2C8H10, contains 1.5 quinoxaline mol­ecules, one molecule having crystallographic inversion symmetry, and one para-xylene solvent mol­ecule. The solvent molecules lie in channels along the [010] direction of the unit cell.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043248/fl2061sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043248/fl2061Isup2.hkl
Contains datablock I

CCDC reference: 268585

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.039
  • wR factor = 0.105
  • Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.23 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P -1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.10 PLAT391_ALERT_3_C Deviating Methyl C47 H-C-H Bond Angle ...... 101.00 Deg. PLAT432_ALERT_2_C Short Inter X...Y Contact Cl6 .. C44 .. 3.23 Ang.
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.228 Tmax scaled 0.826 Tmin scaled 0.722
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 1997).

2,3,7,8-Tetrakis(5-chlorothien-2-yl)pyrazino[2,3-g]quinoxaline– para-xylene (3/2) top
Crystal data top
3C26H10Cl4N4S4·2C8H10Z = 1
Mr = 2157.70F(000) = 1094
Triclinic, P1Dx = 1.596 Mg m3
Hall symbol: P -1Melting point: 373 K
a = 11.4457 (17) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.1201 (18) ÅCell parameters from 21624 reflections
c = 17.054 (3) Åθ = 2.4–30.5°
α = 80.079 (2)°µ = 0.71 mm1
β = 75.752 (2)°T = 100 K
γ = 81.631 (2)°Block, red
V = 2245.5 (6) Å30.55 × 0.32 × 0.27 mm
Data collection top
Bruker SMART APEX
diffractometer
13521 independent reflections
Radiation source: sealed tube12535 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scansθmax = 30.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 1616
Tmin = 0.588, Tmax = 0.673k = 1717
26805 measured reflectionsl = 2423
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105All H-atom parameters refined
S = 1.04 w = 1/[σ2(Fo2) + (0.0553P)2 + 1.273P]
where P = (Fo2 + 2Fc2)/3
13521 reflections(Δ/σ)max = 0.001
686 parametersΔρmax = 1.20 e Å3
0 restraintsΔρmin = 0.80 e Å3
Special details top

Experimental. All H were found in initial difference maps and refined isotropically. 1H NMR (300 MHz, CDCl3) δ 8.638 (s, 2H), 7.302 (d, 4H), 6.902 (d, 4H); 13C NMR (300 MHz, CDCl3) δ 146.8, 140.2, 139.9, 135.7, 130.1, 127.7, 127.1.

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
N10.45455 (10)0.14299 (9)0.27709 (7)0.0134 (2)
C10.55096 (12)0.17750 (11)0.30745 (8)0.0131 (2)
C20.67058 (12)0.14714 (11)0.26267 (8)0.0135 (2)
N20.68295 (10)0.07016 (9)0.19760 (7)0.0131 (2)
C30.58199 (11)0.02803 (11)0.16795 (8)0.0123 (2)
C40.59334 (11)0.05271 (11)0.09841 (8)0.0125 (2)
C50.49222 (11)0.09248 (10)0.06550 (8)0.0117 (2)
N30.50424 (10)0.17061 (9)0.00301 (7)0.0126 (2)
C60.40770 (11)0.20931 (11)0.03286 (8)0.0118 (2)
C70.28968 (11)0.17091 (11)0.00806 (8)0.0129 (2)
N40.27799 (10)0.09189 (9)0.07181 (7)0.0134 (2)
C80.37836 (11)0.05022 (11)0.10255 (8)0.0125 (2)
C90.36708 (11)0.03098 (11)0.17171 (8)0.0134 (2)
C100.46766 (12)0.06955 (11)0.20547 (8)0.0126 (2)
S10.39720 (3)0.31010 (3)0.42079 (2)0.01681 (7)
C110.52781 (12)0.24304 (11)0.38947 (8)0.0137 (2)
C120.58734 (13)0.25300 (13)0.45163 (9)0.0191 (3)
C130.52854 (13)0.31627 (13)0.52514 (9)0.0193 (3)
C140.42618 (13)0.35259 (12)0.51615 (8)0.0168 (2)
Cl10.32792 (3)0.43002 (3)0.58965 (2)0.02468 (8)
S20.90893 (3)0.12556 (3)0.25637 (2)0.01856 (7)
C150.78440 (12)0.20095 (11)0.28399 (8)0.0142 (2)
C160.81521 (13)0.30993 (12)0.31638 (9)0.0198 (3)
C170.93859 (13)0.33323 (12)0.32081 (9)0.0198 (3)
C180.99884 (12)0.24060 (12)0.29167 (8)0.0173 (2)
Cl21.14731 (3)0.23035 (3)0.28872 (2)0.02337 (8)
S30.58126 (3)0.32556 (3)0.136966 (19)0.01312 (7)
C190.43338 (11)0.29006 (11)0.10797 (8)0.0122 (2)
C200.36543 (12)0.34620 (11)0.16195 (8)0.0144 (2)
C210.43125 (13)0.42064 (12)0.22548 (8)0.0165 (2)
C220.54769 (12)0.41788 (11)0.21862 (8)0.0151 (2)
Cl30.65639 (3)0.49634 (3)0.28131 (2)0.02065 (7)
S40.08414 (3)0.11952 (3)0.02758 (2)0.01701 (7)
C230.17637 (12)0.21509 (11)0.01843 (8)0.0138 (2)
C240.12213 (12)0.32384 (12)0.02921 (9)0.0176 (2)
C250.00537 (13)0.33031 (13)0.04596 (9)0.0201 (3)
C260.02520 (12)0.22657 (13)0.04749 (9)0.0187 (3)
Cl40.15767 (3)0.19619 (4)0.06473 (2)0.02695 (9)
N50.70443 (10)0.42337 (10)0.06188 (7)0.0141 (2)
C270.69469 (12)0.34390 (11)0.12533 (8)0.0141 (2)
C280.57862 (12)0.30221 (11)0.16607 (8)0.0132 (2)
N60.48150 (10)0.33666 (9)0.13601 (7)0.0135 (2)
C290.49109 (12)0.41575 (11)0.06811 (8)0.0126 (2)
C300.38864 (12)0.45416 (11)0.03598 (8)0.0135 (2)
C310.39689 (11)0.53778 (11)0.03159 (8)0.0127 (2)
S50.89183 (3)0.39871 (4)0.17099 (3)0.02435 (8)
C320.80871 (12)0.30248 (12)0.15186 (8)0.0169 (2)
C330.87003 (13)0.19667 (14)0.15472 (9)0.0216 (3)
C340.98581 (14)0.19173 (16)0.17286 (10)0.0268 (3)
C351.00792 (14)0.29417 (17)0.18355 (10)0.0287 (4)
Cl51.13613 (4)0.32627 (6)0.20598 (3)0.04727 (14)
S60.40885 (3)0.18880 (3)0.27795 (2)0.01609 (7)
C360.55583 (12)0.22492 (11)0.24284 (8)0.0145 (2)
C370.62806 (13)0.17320 (14)0.29532 (9)0.0212 (3)
C380.56604 (14)0.10240 (14)0.36310 (9)0.0234 (3)
C390.44800 (13)0.10316 (12)0.36086 (8)0.0183 (3)
Cl60.34076 (4)0.03127 (3)0.43074 (2)0.02496 (8)
C400.94049 (14)0.40998 (14)0.49701 (10)0.0236 (3)
C410.87515 (14)0.50810 (14)0.52316 (9)0.0227 (3)
C420.93313 (14)0.59977 (14)0.52677 (9)0.0220 (3)
C430.86224 (17)0.70704 (17)0.55333 (13)0.0320 (4)
C441.08929 (15)0.07988 (15)0.46680 (10)0.0266 (3)
C451.02487 (16)0.00511 (15)0.41732 (10)0.0268 (3)
C460.93469 (15)0.07590 (15)0.44950 (10)0.0250 (3)
C470.86613 (19)0.15709 (19)0.39554 (12)0.0357 (4)
H40.6710 (18)0.0784 (17)0.0733 (12)0.022 (5)*
H90.2922 (19)0.0591 (18)0.1968 (13)0.024 (5)*
H120.653 (2)0.2225 (19)0.4459 (13)0.030 (5)*
H130.555 (2)0.325 (2)0.5732 (15)0.036 (6)*
H160.7590 (19)0.3633 (18)0.3336 (13)0.028 (5)*
H170.972 (2)0.4010 (19)0.3427 (14)0.031 (6)*
H200.2814 (19)0.3360 (17)0.1583 (13)0.023 (5)*
H210.3957 (19)0.4681 (18)0.2668 (13)0.027 (5)*
H240.1601 (18)0.3865 (17)0.0251 (12)0.021 (5)*
H250.0458 (18)0.3988 (17)0.0542 (12)0.020 (5)*
H300.3104 (19)0.4221 (17)0.0616 (12)0.022 (5)*
H330.837 (2)0.1291 (19)0.1456 (13)0.028 (5)*
H341.043 (2)0.1256 (19)0.1762 (14)0.031 (6)*
H370.710 (2)0.183 (2)0.2865 (14)0.033 (6)*
H380.603 (2)0.055 (2)0.4036 (15)0.036 (6)*
H400.897 (2)0.349 (2)0.4945 (14)0.033 (6)*
H410.791 (2)0.5112 (18)0.5385 (13)0.027 (5)*
H441.155 (2)0.135 (2)0.4437 (14)0.034 (6)*
H451.041 (2)0.003 (2)0.3560 (15)0.041 (6)*
H43A0.885 (3)0.728 (3)0.592 (2)0.064 (9)*
H43B0.869 (3)0.766 (3)0.5073 (19)0.058 (8)*
H43C0.777 (3)0.698 (2)0.5714 (18)0.056 (8)*
H47A0.866 (3)0.127 (2)0.3455 (18)0.058 (8)*
H47B0.777 (3)0.172 (2)0.4228 (17)0.053 (8)*
H47C0.907 (3)0.230 (3)0.3706 (18)0.057 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0137 (5)0.0127 (5)0.0125 (5)0.0016 (4)0.0028 (4)0.0014 (4)
C10.0146 (6)0.0121 (5)0.0120 (5)0.0015 (4)0.0033 (4)0.0006 (4)
C20.0128 (5)0.0138 (5)0.0133 (5)0.0005 (4)0.0038 (4)0.0000 (4)
N20.0122 (5)0.0132 (5)0.0134 (5)0.0009 (4)0.0039 (4)0.0009 (4)
C30.0124 (5)0.0121 (5)0.0121 (5)0.0008 (4)0.0034 (4)0.0002 (4)
C40.0108 (5)0.0125 (5)0.0133 (5)0.0014 (4)0.0031 (4)0.0009 (4)
C50.0117 (5)0.0117 (5)0.0114 (5)0.0013 (4)0.0032 (4)0.0000 (4)
N30.0124 (5)0.0128 (5)0.0121 (5)0.0017 (4)0.0033 (4)0.0010 (4)
C60.0128 (5)0.0115 (5)0.0110 (5)0.0015 (4)0.0035 (4)0.0001 (4)
C70.0119 (5)0.0129 (5)0.0141 (5)0.0009 (4)0.0044 (4)0.0008 (4)
N40.0114 (5)0.0140 (5)0.0141 (5)0.0013 (4)0.0042 (4)0.0016 (4)
C80.0126 (5)0.0119 (5)0.0128 (5)0.0015 (4)0.0039 (4)0.0006 (4)
C90.0108 (5)0.0135 (5)0.0147 (5)0.0021 (4)0.0029 (4)0.0018 (4)
C100.0137 (5)0.0113 (5)0.0122 (5)0.0011 (4)0.0033 (4)0.0003 (4)
S10.01593 (15)0.02155 (16)0.01274 (14)0.00611 (12)0.00526 (11)0.00450 (11)
C110.0124 (5)0.0142 (5)0.0133 (5)0.0015 (4)0.0030 (4)0.0019 (4)
C120.0180 (6)0.0256 (7)0.0145 (6)0.0062 (5)0.0060 (5)0.0012 (5)
C130.0206 (6)0.0245 (7)0.0128 (6)0.0034 (5)0.0069 (5)0.0028 (5)
C140.0179 (6)0.0178 (6)0.0126 (5)0.0028 (5)0.0033 (4)0.0041 (5)
Cl10.02342 (17)0.03060 (18)0.01734 (15)0.00989 (14)0.00523 (12)0.01063 (13)
S20.01338 (15)0.01654 (15)0.02412 (17)0.00262 (12)0.00633 (12)0.00542 (12)
C150.0125 (5)0.0147 (6)0.0148 (5)0.0022 (4)0.0043 (4)0.0024 (4)
C160.0165 (6)0.0167 (6)0.0247 (7)0.0029 (5)0.0069 (5)0.0051 (5)
C170.0159 (6)0.0179 (6)0.0227 (7)0.0017 (5)0.0060 (5)0.0044 (5)
C180.0119 (5)0.0211 (6)0.0171 (6)0.0006 (5)0.0042 (4)0.0019 (5)
Cl20.01281 (14)0.02818 (18)0.02712 (17)0.00122 (12)0.00597 (12)0.00274 (14)
S30.01263 (14)0.01280 (14)0.01313 (14)0.00210 (11)0.00324 (10)0.00138 (10)
C190.0118 (5)0.0128 (5)0.0116 (5)0.0019 (4)0.0028 (4)0.0000 (4)
C200.0148 (6)0.0162 (6)0.0121 (5)0.0009 (4)0.0051 (4)0.0003 (4)
C210.0193 (6)0.0155 (6)0.0136 (6)0.0003 (5)0.0055 (5)0.0019 (5)
C220.0182 (6)0.0126 (5)0.0127 (5)0.0025 (5)0.0019 (4)0.0016 (4)
Cl30.02328 (16)0.01737 (15)0.01772 (15)0.00627 (12)0.00048 (12)0.00323 (11)
S40.01250 (14)0.01889 (15)0.02032 (16)0.00292 (12)0.00606 (11)0.00018 (12)
C230.0112 (5)0.0164 (6)0.0133 (5)0.0028 (4)0.0038 (4)0.0020 (4)
C240.0136 (6)0.0187 (6)0.0186 (6)0.0011 (5)0.0041 (5)0.0028 (5)
C250.0138 (6)0.0227 (7)0.0206 (6)0.0018 (5)0.0050 (5)0.0041 (5)
C260.0110 (5)0.0270 (7)0.0169 (6)0.0016 (5)0.0055 (5)0.0028 (5)
Cl40.01368 (15)0.0414 (2)0.02670 (18)0.00579 (14)0.00944 (13)0.00207 (15)
N50.0136 (5)0.0147 (5)0.0140 (5)0.0009 (4)0.0047 (4)0.0002 (4)
C270.0129 (5)0.0148 (6)0.0144 (6)0.0001 (4)0.0045 (4)0.0009 (4)
C280.0146 (6)0.0121 (5)0.0123 (5)0.0002 (4)0.0034 (4)0.0005 (4)
N60.0147 (5)0.0127 (5)0.0131 (5)0.0015 (4)0.0041 (4)0.0002 (4)
C290.0142 (5)0.0119 (5)0.0120 (5)0.0014 (4)0.0041 (4)0.0009 (4)
C300.0125 (5)0.0139 (5)0.0143 (5)0.0017 (4)0.0041 (4)0.0001 (4)
C310.0127 (5)0.0126 (5)0.0130 (5)0.0011 (4)0.0039 (4)0.0012 (4)
S50.01927 (17)0.02848 (19)0.02710 (19)0.00778 (14)0.01155 (14)0.00460 (15)
C320.0130 (6)0.0214 (6)0.0150 (6)0.0022 (5)0.0044 (4)0.0030 (5)
C330.0173 (6)0.0249 (7)0.0185 (6)0.0042 (5)0.0042 (5)0.0024 (5)
C340.0161 (6)0.0382 (9)0.0193 (7)0.0063 (6)0.0041 (5)0.0068 (6)
C350.0132 (6)0.0475 (10)0.0221 (7)0.0061 (6)0.0075 (5)0.0112 (7)
Cl50.0211 (2)0.0793 (4)0.0421 (3)0.0177 (2)0.01808 (18)0.0155 (2)
S60.01552 (15)0.01575 (15)0.01576 (15)0.00234 (11)0.00364 (11)0.00185 (11)
C360.0144 (6)0.0149 (6)0.0134 (5)0.0020 (4)0.0036 (4)0.0007 (4)
C370.0165 (6)0.0290 (7)0.0160 (6)0.0022 (5)0.0061 (5)0.0057 (5)
C380.0232 (7)0.0268 (7)0.0168 (6)0.0003 (6)0.0062 (5)0.0071 (5)
C390.0214 (6)0.0158 (6)0.0148 (6)0.0022 (5)0.0017 (5)0.0023 (5)
Cl60.02660 (18)0.02193 (17)0.02095 (16)0.00561 (14)0.00096 (13)0.00493 (13)
C400.0202 (7)0.0279 (8)0.0232 (7)0.0057 (6)0.0060 (5)0.0011 (6)
C410.0158 (6)0.0317 (8)0.0199 (7)0.0046 (6)0.0032 (5)0.0009 (6)
C420.0192 (6)0.0281 (7)0.0187 (6)0.0017 (6)0.0058 (5)0.0016 (5)
C430.0239 (8)0.0327 (9)0.0411 (10)0.0015 (7)0.0084 (7)0.0122 (8)
C440.0240 (7)0.0305 (8)0.0259 (8)0.0023 (6)0.0069 (6)0.0047 (6)
C450.0283 (8)0.0328 (8)0.0207 (7)0.0056 (6)0.0068 (6)0.0038 (6)
C460.0224 (7)0.0299 (8)0.0244 (7)0.0063 (6)0.0086 (6)0.0008 (6)
C470.0358 (10)0.0429 (11)0.0292 (9)0.0046 (8)0.0155 (7)0.0027 (8)
Geometric parameters (Å, º) top
N1—C11.3164 (17)C25—H250.95 (2)
N1—C101.3714 (16)C26—Cl41.7146 (14)
C1—C21.4589 (18)N5—C271.3129 (17)
C1—C111.4674 (17)N5—C31i1.3731 (16)
C2—N21.3139 (16)C27—C281.4571 (18)
C2—C151.4693 (18)C27—C321.4770 (18)
N2—C31.3707 (16)C28—N61.3208 (17)
C3—C41.3937 (17)C28—C361.4628 (18)
C3—C101.4295 (18)N6—C291.3630 (16)
C4—C51.3968 (17)C29—C301.4004 (18)
C4—H40.96 (2)C29—C31i1.4302 (18)
C5—N31.3631 (16)C30—C311.3913 (18)
C5—C81.4274 (17)C30—H301.00 (2)
N3—C61.3205 (16)C31—N5i1.3731 (16)
C6—C71.4613 (17)C31—C29i1.4302 (18)
C6—C191.4667 (17)S5—C351.7243 (18)
C7—N41.3131 (16)S5—C321.7258 (15)
C7—C231.4750 (18)C32—C331.369 (2)
N4—C81.3734 (16)C33—C341.424 (2)
C8—C91.3922 (17)C33—H331.00 (2)
C9—C101.3972 (17)C34—C351.353 (3)
C9—H90.94 (2)C34—H340.96 (2)
S1—C141.7167 (14)C35—Cl51.7160 (17)
S1—C111.7297 (14)S6—C391.7170 (15)
C11—C121.3749 (19)S6—C361.7345 (14)
C12—C131.420 (2)C36—C371.3775 (19)
C12—H120.86 (2)C37—C381.417 (2)
C13—C141.361 (2)C37—H370.93 (2)
C13—H130.92 (2)C38—C391.360 (2)
C14—Cl11.7102 (14)C38—H380.96 (2)
S2—C181.7216 (14)C39—Cl61.7086 (14)
S2—C151.7288 (14)C40—C411.390 (2)
C15—C161.3722 (19)C40—C42ii1.396 (2)
C16—C171.417 (2)C40—H400.96 (2)
C16—H160.94 (2)C41—C421.392 (2)
C17—C181.359 (2)C41—H410.93 (2)
C17—H170.92 (2)C42—C40ii1.396 (2)
C18—Cl21.7096 (14)C42—C431.506 (2)
S3—C221.7147 (14)C43—H43A0.86 (3)
S3—C191.7381 (13)C43—H43B0.96 (3)
C19—C201.3777 (17)C43—H43C0.97 (3)
C20—C211.4194 (19)C44—C451.388 (2)
C20—H200.97 (2)C44—C46iii1.394 (2)
C21—C221.3614 (19)C44—H440.99 (2)
C21—H210.96 (2)C45—C461.394 (2)
C22—Cl31.7131 (14)C45—H451.01 (2)
S4—C261.7175 (15)C46—C44iii1.394 (2)
S4—C231.7262 (14)C46—C471.500 (2)
C23—C241.3751 (19)C47—H47A0.98 (3)
C24—C251.4225 (19)C47—H47B1.01 (3)
C24—H240.95 (2)C47—H47C1.04 (3)
C25—C261.359 (2)
C1—N1—C10118.11 (11)C26—C25—C24111.59 (13)
N1—C1—C2121.10 (11)C26—C25—H25124.1 (12)
N1—C1—C11115.35 (11)C24—C25—H25124.3 (12)
C2—C1—C11123.49 (11)C25—C26—Cl4126.85 (11)
N2—C2—C1120.90 (12)C25—C26—S4113.12 (11)
N2—C2—C15115.27 (11)Cl4—C26—S4120.02 (9)
C1—C2—C15123.79 (11)C27—N5—C31i118.11 (12)
C2—N2—C3118.04 (11)N5—C27—C28121.47 (12)
N2—C3—C4118.99 (11)N5—C27—C32114.99 (12)
N2—C3—C10120.69 (11)C28—C27—C32123.53 (12)
C4—C3—C10120.27 (12)N6—C28—C27120.71 (12)
C3—C4—C5119.48 (12)N6—C28—C36113.97 (12)
C3—C4—H4119.2 (12)C27—C28—C36125.28 (12)
C5—C4—H4121.3 (12)C28—N6—C29118.49 (11)
N3—C5—C4119.18 (11)N6—C29—C30119.23 (12)
N3—C5—C8120.59 (11)N6—C29—C31i120.60 (12)
C4—C5—C8120.22 (11)C30—C29—C31i120.14 (11)
C6—N3—C5118.80 (11)C31—C30—C29119.44 (12)
N3—C6—C7120.46 (11)C31—C30—H30120.4 (12)
N3—C6—C19113.47 (11)C29—C30—H30120.2 (12)
C7—C6—C19126.07 (11)N5i—C31—C30119.19 (12)
N4—C7—C6121.26 (11)N5i—C31—C29i120.38 (12)
N4—C7—C23114.96 (11)C30—C31—C29i120.42 (11)
C6—C7—C23123.77 (11)C35—S5—C3290.68 (8)
C7—N4—C8118.43 (11)C33—C32—C27129.16 (14)
N4—C8—C9119.36 (11)C33—C32—S5111.49 (11)
N4—C8—C5120.26 (11)C27—C32—S5118.83 (11)
C9—C8—C5120.36 (11)C32—C33—C34113.23 (15)
C8—C9—C10119.50 (12)C32—C33—H33123.6 (13)
C8—C9—H9121.0 (13)C34—C33—H33123.2 (13)
C10—C9—H9119.5 (13)C35—C34—C33111.23 (14)
N1—C10—C9119.58 (11)C35—C34—H34123.3 (14)
N1—C10—C3120.17 (11)C33—C34—H34125.4 (14)
C9—C10—C3120.16 (11)C34—C35—Cl5126.69 (13)
C14—S1—C1190.66 (7)C34—C35—S5113.36 (12)
C12—C11—C1130.69 (12)Cl5—C35—S5119.94 (12)
C12—C11—S1111.42 (10)C39—S6—C3690.77 (7)
C1—C11—S1117.56 (10)C37—C36—C28133.12 (13)
C11—C12—C13113.14 (13)C37—C36—S6111.11 (10)
C11—C12—H12122.4 (15)C28—C36—S6115.77 (10)
C13—C12—H12124.4 (15)C36—C37—C38113.19 (13)
C14—C13—C12111.14 (12)C36—C37—H37123.4 (15)
C14—C13—H13126.0 (15)C38—C37—H37123.4 (15)
C12—C13—H13122.7 (15)C39—C38—C37111.45 (13)
C13—C14—Cl1126.41 (11)C39—C38—H38123.3 (14)
C13—C14—S1113.62 (10)C37—C38—H38125.1 (14)
Cl1—C14—S1119.95 (8)C38—C39—Cl6126.97 (12)
C18—S2—C1591.09 (7)C38—C39—S6113.46 (11)
C16—C15—C2130.21 (12)Cl6—C39—S6119.56 (9)
C16—C15—S2110.86 (10)C41—C40—C42ii120.98 (15)
C2—C15—S2118.55 (10)C41—C40—H40118.8 (14)
C15—C16—C17113.68 (13)C42ii—C40—H40120.2 (14)
C15—C16—H16122.4 (13)C40—C41—C42121.33 (14)
C17—C16—H16123.9 (13)C40—C41—H41118.3 (13)
C18—C17—C16111.33 (13)C42—C41—H41120.4 (13)
C18—C17—H17124.3 (14)C41—C42—C40ii117.69 (15)
C16—C17—H17124.3 (14)C41—C42—C43121.35 (14)
C17—C18—Cl2126.74 (11)C40ii—C42—C43120.94 (15)
C17—C18—S2113.00 (10)C42—C43—H43A113 (2)
Cl2—C18—S2120.25 (9)C42—C43—H43B109.8 (18)
C22—S3—C1990.76 (6)H43A—C43—H43B110 (3)
C20—C19—C6134.17 (12)C42—C43—H43C110.1 (17)
C20—C19—S3111.16 (10)H43A—C43—H43C108 (3)
C6—C19—S3114.66 (9)H43B—C43—H43C106 (2)
C19—C20—C21113.01 (12)C45—C44—C46iii120.66 (16)
C19—C20—H20124.5 (12)C45—C44—H44121.3 (13)
C21—C20—H20122.5 (12)C46iii—C44—H44118.0 (13)
C22—C21—C20111.53 (12)C44—C45—C46121.27 (15)
C22—C21—H21125.3 (13)C44—C45—H45123.3 (14)
C20—C21—H21123.1 (13)C46—C45—H45115.4 (14)
C21—C22—Cl3126.59 (11)C45—C46—C44iii118.07 (15)
C21—C22—S3113.50 (10)C45—C46—C47120.99 (16)
Cl3—C22—S3119.91 (8)C44iii—C46—C47120.94 (16)
C26—S4—C2391.01 (7)C46—C47—H47A111.8 (17)
C24—C23—C7130.04 (12)C46—C47—H47B112.2 (16)
C24—C23—S4111.44 (10)H47A—C47—H47B105 (2)
C7—C23—S4118.08 (10)C46—C47—H47C113.7 (16)
C23—C24—C25112.83 (13)H47A—C47—H47C100 (2)
C23—C24—H24122.2 (12)H47B—C47—H47C113 (2)
C25—C24—H24125.0 (12)
C10—N1—C1—C25.62 (19)C7—C6—C19—S3175.68 (10)
C10—N1—C1—C11171.83 (11)C22—S3—C19—C201.80 (11)
N1—C1—C2—N211.2 (2)C22—S3—C19—C6177.83 (10)
C11—C1—C2—N2166.02 (12)C6—C19—C20—C21177.72 (14)
N1—C1—C2—C15166.66 (13)S3—C19—C20—C211.82 (15)
C11—C1—C2—C1516.1 (2)C19—C20—C21—C220.81 (17)
C1—C2—N2—C36.85 (19)C20—C21—C22—Cl3178.72 (10)
C15—C2—N2—C3171.19 (11)C20—C21—C22—S30.60 (16)
C2—N2—C3—C4179.23 (12)C19—S3—C22—C211.38 (11)
C2—N2—C3—C101.94 (18)C19—S3—C22—Cl3177.99 (9)
N2—C3—C4—C5177.10 (12)N4—C7—C23—C24124.56 (15)
C10—C3—C4—C50.20 (19)C6—C7—C23—C2456.2 (2)
C3—C4—C5—N3179.35 (12)N4—C7—C23—S447.17 (15)
C3—C4—C5—C80.38 (19)C6—C7—C23—S4132.05 (11)
C4—C5—N3—C6178.77 (12)C26—S4—C23—C240.96 (11)
C8—C5—N3—C62.27 (18)C26—S4—C23—C7174.16 (11)
C5—N3—C6—C71.45 (18)C7—C23—C24—C25172.84 (13)
C5—N3—C6—C19178.17 (11)S4—C23—C24—C250.68 (16)
N3—C6—C7—N44.71 (19)C23—C24—C25—C260.09 (18)
C19—C6—C7—N4174.85 (12)C24—C25—C26—Cl4179.52 (11)
N3—C6—C7—C23176.12 (12)C24—C25—C26—S40.83 (17)
C19—C6—C7—C234.3 (2)C23—S4—C26—C251.03 (12)
C6—C7—N4—C83.79 (19)C23—S4—C26—Cl4179.82 (9)
C23—C7—N4—C8176.97 (11)C31i—N5—C27—C283.67 (19)
C7—N4—C8—C9177.93 (12)C31i—N5—C27—C32177.09 (12)
C7—N4—C8—C50.04 (19)N5—C27—C28—N65.7 (2)
N3—C5—C8—N43.14 (19)C32—C27—C28—N6175.09 (13)
C4—C5—C8—N4177.90 (12)N5—C27—C28—C36171.73 (13)
N3—C5—C8—C9178.91 (12)C32—C27—C28—C367.4 (2)
C4—C5—C8—C90.05 (19)C27—C28—N6—C292.85 (19)
N4—C8—C9—C10176.91 (12)C36—C28—N6—C29174.89 (11)
C5—C8—C9—C101.06 (19)C28—N6—C29—C30179.28 (12)
C1—N1—C10—C9179.80 (12)C28—N6—C29—C31i1.52 (18)
C1—N1—C10—C33.16 (18)N6—C29—C30—C31177.72 (12)
C8—C9—C10—N1175.01 (12)C31i—C29—C30—C310.0 (2)
C8—C9—C10—C31.63 (19)C29—C30—C31—N5i178.77 (12)
N2—C3—C10—N17.34 (19)C29—C30—C31—C29i0.0 (2)
C4—C3—C10—N1175.41 (12)N5—C27—C32—C33117.91 (17)
N2—C3—C10—C9176.04 (12)C28—C27—C32—C3362.9 (2)
C4—C3—C10—C91.21 (19)N5—C27—C32—S553.00 (16)
N1—C1—C11—C12149.88 (15)C28—C27—C32—S5126.22 (12)
C2—C1—C11—C1227.5 (2)C35—S5—C32—C330.53 (12)
N1—C1—C11—S122.92 (16)C35—S5—C32—C27172.97 (12)
C2—C1—C11—S1159.70 (10)C27—C32—C33—C34171.68 (14)
C14—S1—C11—C121.06 (12)S5—C32—C33—C340.22 (17)
C14—S1—C11—C1175.20 (11)C32—C33—C34—C350.32 (19)
C1—C11—C12—C13173.85 (14)C33—C34—C35—Cl5179.83 (12)
S1—C11—C12—C130.70 (17)C33—C34—C35—S50.73 (18)
C11—C12—C13—C140.18 (19)C32—S5—C35—C340.73 (13)
C12—C13—C14—Cl1179.29 (11)C32—S5—C35—Cl5179.90 (11)
C12—C13—C14—S11.01 (17)N6—C28—C36—C37177.30 (15)
C11—S1—C14—C131.20 (12)C27—C28—C36—C370.3 (2)
C11—S1—C14—Cl1179.60 (9)N6—C28—C36—S62.34 (16)
N2—C2—C15—C16144.49 (15)C27—C28—C36—S6179.96 (10)
C1—C2—C15—C1633.5 (2)C39—S6—C36—C371.15 (12)
N2—C2—C15—S227.74 (16)C39—S6—C36—C28179.13 (11)
C1—C2—C15—S2154.28 (11)C28—C36—C37—C38179.08 (15)
C18—S2—C15—C161.70 (12)S6—C36—C37—C381.27 (18)
C18—S2—C15—C2175.35 (11)C36—C37—C38—C390.7 (2)
C2—C15—C16—C17173.90 (14)C37—C38—C39—Cl6179.29 (12)
S2—C15—C16—C171.21 (17)C37—C38—C39—S60.21 (19)
C15—C16—C17—C180.2 (2)C36—S6—C39—C380.78 (13)
C16—C17—C18—Cl2177.83 (12)C36—S6—C39—Cl6179.94 (9)
C16—C17—C18—S21.49 (17)C42ii—C40—C41—C420.2 (3)
C15—S2—C18—C171.85 (12)C40—C41—C42—C40ii0.2 (3)
C15—S2—C18—Cl2177.51 (9)C40—C41—C42—C43178.63 (16)
N3—C6—C19—C20175.74 (14)C46iii—C44—C45—C460.0 (3)
C7—C6—C19—C203.8 (2)C44—C45—C46—C44iii0.0 (3)
N3—C6—C19—S34.73 (15)C44—C45—C46—C47179.48 (17)
Symmetry codes: (i) x+1, y+1, z; (ii) x+2, y+1, z+1; (iii) x+2, y, z+1.
 

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