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In the title compound, C39H42BrNO4S2Si, the Si atom shows a tetrahedral geometry. The phenyl rings attached to the Si atom form a dihedral angle of 54.9 (1)°. The molecular packing is stabilized by N—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023694/bt6527sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023694/bt6527Isup2.hkl
Contains datablock I

CCDC reference: 253035

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.054
  • wR factor = 0.130
  • Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.13 Ratio
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.07 Ratio PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for C36
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.30 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 0 Ang. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C5 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C20 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. S1 .. 3.51 Ang.
2 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995).

N-[(1S,2S,3R)-3-(tert-Butyldiphenylsiloxy)-2-bromo-1-phenyl-4- (phenylsulfinyl)butyl]benzenesulfonamide top
Crystal data top
C39H42BrNO4S2SiF(000) = 1584
Mr = 760.86Dx = 1.284 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 20.0567 (11) ÅCell parameters from 3196 reflections
b = 8.2412 (5) Åθ = 2.6–20.6°
c = 23.8154 ŵ = 1.22 mm1
β = 91.263 (1)°T = 293 K
V = 3935.5 (4) Å3Block, colourless
Z = 40.22 × 0.19 × 0.14 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
5188 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.056
Graphite monochromatorθmax = 28.0°, θmin = 1.7°
ω scansh = 1826
24266 measured reflectionsk = 1010
9091 independent reflectionsl = 3025
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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.072P)2 + 0.603P]
where P = (Fo2 + 2Fc2)/3
9091 reflections(Δ/σ)max < 0.014
437 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = 0.24 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
Br10.195690 (19)0.95253 (4)0.023403 (15)0.05495 (14)
C10.28804 (17)0.8661 (4)0.11533 (14)0.0435 (8)
H10.29330.79890.14910.052*
C20.21916 (16)0.8219 (3)0.08976 (13)0.0399 (8)
H20.18650.84960.11820.048*
C30.20969 (16)0.6399 (3)0.07746 (13)0.0378 (7)
H30.23270.57840.10730.045*
C40.23618 (17)0.5846 (3)0.02171 (13)0.0398 (8)
H4A0.28090.62680.01700.048*
H4B0.20800.62600.00860.048*
C50.27878 (18)0.3485 (3)0.04644 (13)0.0428 (8)
C60.3462 (2)0.3253 (5)0.04780 (16)0.0636 (11)
H60.37150.32090.01460.076*
C70.3764 (2)0.3082 (6)0.0991 (2)0.0868 (14)
H70.42220.29200.10040.104*
C80.3396 (3)0.3151 (6)0.14761 (18)0.0846 (14)
H80.36040.30430.18190.102*
C90.2722 (3)0.3378 (6)0.14613 (18)0.0830 (14)
H90.24730.34340.17950.100*
C100.2410 (2)0.3525 (5)0.09549 (16)0.0669 (11)
H100.19500.36490.09440.080*
C110.34747 (17)0.8285 (4)0.08009 (15)0.0490 (9)
C120.3829 (2)0.6869 (5)0.08953 (19)0.0730 (12)
H120.37090.61760.11840.088*
C130.4360 (2)0.6482 (7)0.0561 (3)0.1003 (18)
H130.45940.55230.06250.120*
C140.4543 (2)0.7484 (8)0.0140 (3)0.1041 (18)
H140.49000.72110.00840.125*
C150.4202 (2)0.8896 (6)0.0047 (2)0.0861 (14)
H150.43290.95880.02400.103*
C160.3671 (2)0.9300 (5)0.03766 (17)0.0634 (11)
H160.34431.02670.03110.076*
C170.4086 (2)1.1084 (5)0.18138 (15)0.0581 (10)
C180.4539 (3)0.9992 (6)0.2014 (2)0.1008 (17)
H180.43970.90680.22010.121*
C190.5217 (3)1.0263 (8)0.1938 (3)0.123 (2)
H190.55240.95280.20890.147*
C200.5441 (3)1.1547 (8)0.1655 (3)0.1030 (17)
C210.4988 (3)1.2596 (8)0.1454 (3)0.121 (2)
H210.51331.34940.12540.146*
C220.4312 (2)1.2395 (6)0.1533 (2)0.1020 (17)
H220.40121.31620.13930.122*
C230.6188 (3)1.1812 (8)0.1569 (3)0.154 (3)
H23A0.64261.16560.19190.231*
H23B0.62611.28970.14370.231*
H23C0.63461.10500.12980.231*
C240.13825 (16)0.6306 (4)0.19891 (13)0.0463 (8)
C250.18754 (19)0.5316 (5)0.22251 (17)0.0640 (11)
H250.19760.43430.20480.077*
C260.2221 (2)0.5727 (6)0.2715 (2)0.0856 (15)
H260.25480.50400.28640.103*
C270.2076 (2)0.7152 (8)0.29746 (18)0.0876 (15)
H270.23000.74250.33080.105*
C280.1614 (2)0.8172 (6)0.27563 (19)0.0846 (15)
H280.15270.91520.29340.102*
C290.12676 (18)0.7756 (5)0.22655 (15)0.0639 (11)
H290.09500.84700.21180.077*
C300.02064 (17)0.7197 (4)0.12197 (14)0.0470 (8)
C310.02497 (19)0.7504 (5)0.16391 (16)0.0670 (11)
H310.01880.70100.19870.080*
C320.0789 (2)0.8516 (6)0.15552 (19)0.0817 (14)
H320.10800.87130.18460.098*
C330.0896 (2)0.9233 (5)0.1040 (2)0.0779 (13)
H330.12640.99030.09790.093*
C340.0460 (2)0.8958 (5)0.06166 (18)0.0676 (11)
H340.05300.94480.02680.081*
C350.00834 (18)0.7957 (4)0.07047 (15)0.0537 (9)
H350.03760.77850.04130.064*
C360.05932 (19)0.3617 (4)0.13002 (15)0.0546 (9)
C370.0108 (3)0.3323 (6)0.1767 (2)0.1000 (17)
H37A0.00360.22120.17580.150*
H37B0.02710.40240.17170.150*
H37C0.03230.35470.21230.150*
C380.0237 (3)0.3390 (6)0.07335 (19)0.119 (2)
H38A0.00570.23120.07100.179*
H38B0.05470.35500.04380.179*
H38C0.01190.41650.06960.179*
C390.1144 (3)0.2344 (5)0.1353 (2)0.1056 (17)
H39A0.13390.23800.17250.158*
H39B0.14820.25670.10830.158*
H39C0.09600.12870.12830.158*
N10.28566 (13)1.0346 (3)0.13554 (10)0.0448 (7)
H1A0.26411.10640.11620.054*
O10.28760 (12)0.3162 (3)0.06379 (9)0.0549 (6)
O20.14103 (11)0.5982 (2)0.07797 (8)0.0428 (5)
O30.31616 (15)0.9545 (3)0.23158 (10)0.0789 (8)
O40.29795 (13)1.2439 (3)0.20682 (11)0.0727 (8)
S10.23776 (5)0.36527 (9)0.01921 (3)0.0443 (2)
S20.32280 (5)1.08613 (11)0.19330 (4)0.0545 (3)
Si10.09182 (5)0.57629 (11)0.13268 (4)0.0423 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0625 (3)0.03766 (18)0.0639 (3)0.00354 (17)0.01743 (19)0.00606 (16)
C10.049 (2)0.0371 (17)0.0437 (19)0.0048 (15)0.0060 (17)0.0027 (14)
C20.042 (2)0.0386 (16)0.0390 (18)0.0026 (14)0.0038 (16)0.0012 (14)
C30.0411 (19)0.0352 (16)0.0372 (18)0.0030 (14)0.0050 (15)0.0026 (13)
C40.045 (2)0.0306 (15)0.0438 (19)0.0013 (14)0.0052 (16)0.0032 (13)
C50.053 (2)0.0369 (16)0.0383 (19)0.0025 (15)0.0051 (17)0.0028 (14)
C60.059 (3)0.085 (3)0.047 (2)0.008 (2)0.001 (2)0.002 (2)
C70.066 (3)0.127 (4)0.069 (3)0.022 (3)0.017 (3)0.001 (3)
C80.106 (4)0.097 (3)0.051 (3)0.027 (3)0.024 (3)0.002 (2)
C90.094 (4)0.108 (4)0.046 (3)0.029 (3)0.010 (3)0.009 (2)
C100.066 (3)0.081 (3)0.053 (3)0.019 (2)0.004 (2)0.014 (2)
C110.040 (2)0.0418 (18)0.065 (2)0.0010 (16)0.0084 (19)0.0080 (17)
C120.058 (3)0.057 (2)0.104 (3)0.014 (2)0.010 (3)0.000 (2)
C130.055 (3)0.087 (4)0.158 (6)0.029 (3)0.005 (4)0.025 (4)
C140.057 (3)0.120 (5)0.136 (5)0.009 (3)0.027 (3)0.045 (4)
C150.063 (3)0.095 (3)0.101 (4)0.004 (3)0.024 (3)0.013 (3)
C160.054 (2)0.057 (2)0.079 (3)0.0011 (19)0.010 (2)0.007 (2)
C170.062 (3)0.055 (2)0.056 (2)0.000 (2)0.018 (2)0.0058 (18)
C180.079 (4)0.076 (3)0.146 (5)0.009 (3)0.029 (3)0.017 (3)
C190.071 (4)0.110 (5)0.185 (7)0.026 (3)0.026 (4)0.005 (4)
C200.064 (4)0.119 (5)0.125 (5)0.004 (3)0.018 (3)0.024 (4)
C210.067 (4)0.130 (5)0.166 (6)0.021 (4)0.005 (4)0.046 (4)
C220.060 (3)0.102 (4)0.143 (5)0.004 (3)0.014 (3)0.043 (3)
C230.060 (4)0.191 (7)0.210 (7)0.012 (4)0.013 (4)0.055 (6)
C240.040 (2)0.058 (2)0.041 (2)0.0033 (17)0.0067 (16)0.0007 (16)
C250.050 (2)0.068 (2)0.073 (3)0.003 (2)0.003 (2)0.010 (2)
C260.069 (3)0.109 (4)0.077 (3)0.011 (3)0.024 (3)0.025 (3)
C270.062 (3)0.150 (5)0.050 (3)0.026 (3)0.007 (2)0.010 (3)
C280.052 (3)0.125 (4)0.077 (3)0.003 (3)0.001 (2)0.046 (3)
C290.047 (2)0.085 (3)0.060 (2)0.004 (2)0.001 (2)0.023 (2)
C300.043 (2)0.0534 (19)0.045 (2)0.0003 (16)0.0013 (17)0.0084 (16)
C310.053 (3)0.096 (3)0.052 (2)0.015 (2)0.002 (2)0.007 (2)
C320.054 (3)0.118 (4)0.073 (3)0.028 (3)0.002 (2)0.019 (3)
C330.053 (3)0.086 (3)0.094 (4)0.024 (2)0.016 (3)0.012 (3)
C340.059 (3)0.072 (3)0.071 (3)0.007 (2)0.014 (2)0.005 (2)
C350.049 (2)0.058 (2)0.054 (2)0.0013 (18)0.0039 (19)0.0046 (18)
C360.061 (2)0.051 (2)0.052 (2)0.0142 (19)0.010 (2)0.0005 (17)
C370.112 (4)0.090 (3)0.100 (4)0.036 (3)0.053 (3)0.004 (3)
C380.191 (6)0.083 (3)0.082 (3)0.062 (4)0.042 (4)0.001 (3)
C390.105 (4)0.048 (2)0.165 (5)0.009 (3)0.031 (4)0.003 (3)
N10.0481 (17)0.0426 (15)0.0433 (16)0.0055 (13)0.0089 (13)0.0003 (12)
O10.0767 (18)0.0423 (12)0.0456 (14)0.0079 (12)0.0010 (13)0.0083 (10)
O20.0413 (13)0.0470 (12)0.0404 (13)0.0055 (10)0.0103 (11)0.0046 (10)
O30.101 (2)0.086 (2)0.0488 (16)0.0166 (17)0.0066 (15)0.0157 (14)
O40.078 (2)0.0722 (18)0.0678 (17)0.0126 (15)0.0040 (15)0.0278 (14)
S10.0541 (6)0.0333 (4)0.0456 (5)0.0001 (4)0.0063 (4)0.0002 (3)
S20.0635 (6)0.0573 (5)0.0422 (5)0.0011 (5)0.0059 (5)0.0056 (4)
Si10.0410 (5)0.0454 (5)0.0405 (5)0.0015 (4)0.0049 (4)0.0034 (4)
Geometric parameters (Å, º) top
Br1—C21.961 (3)C22—H220.9300
C1—N11.470 (4)C23—H23A0.9600
C1—C111.505 (5)C23—H23B0.9600
C1—C21.541 (4)C23—H23C0.9600
C1—H10.9800C24—C291.386 (5)
C2—C31.539 (4)C24—C251.391 (5)
C2—H20.9800C24—Si11.868 (3)
C3—O21.419 (4)C25—C261.386 (5)
C3—C41.511 (4)C25—H250.9300
C3—H30.9800C26—C271.362 (6)
C4—S11.809 (3)C26—H260.9300
C4—H4A0.9700C27—C281.348 (6)
C4—H4B0.9700C27—H270.9300
C5—C61.368 (5)C28—C291.389 (5)
C5—C101.378 (5)C28—H280.9300
C5—S11.788 (3)C29—H290.9300
C6—C71.382 (5)C30—C351.395 (5)
C6—H60.9300C30—C311.392 (5)
C7—C81.358 (6)C30—Si11.866 (3)
C7—H70.9300C31—C321.376 (5)
C8—C91.367 (6)C31—H310.9300
C8—H80.9300C32—C331.376 (6)
C9—C101.376 (5)C32—H320.9300
C9—H90.9300C33—C341.368 (6)
C10—H100.9300C33—H330.9300
C11—C161.376 (5)C34—C351.379 (5)
C11—C121.382 (5)C34—H340.9300
C12—C131.381 (6)C35—H350.9300
C12—H120.9300C36—C371.513 (5)
C13—C141.356 (7)C36—C381.525 (5)
C13—H130.9300C36—C391.527 (6)
C14—C151.365 (7)C36—Si11.886 (3)
C14—H140.9300C37—H37A0.9600
C15—C161.378 (5)C37—H37B0.9600
C15—H150.9300C37—H37C0.9600
C16—H160.9300C38—H38A0.9600
C17—C221.354 (6)C38—H38B0.9600
C17—C181.358 (5)C38—H38C0.9600
C17—S21.760 (4)C39—H39A0.9600
C18—C191.395 (7)C39—H39B0.9600
C18—H180.9300C39—H39C0.9600
C19—C201.337 (8)N1—S21.607 (3)
C19—H190.9300N1—H1A0.8600
C20—C211.335 (7)O1—S11.498 (2)
C20—C231.533 (7)O2—Si11.662 (2)
C21—C221.383 (6)O3—S21.425 (3)
C21—H210.9300O4—S21.431 (3)
N1—C1—C11114.1 (3)H23A—C23—H23C109.5
N1—C1—C2108.5 (2)H23B—C23—H23C109.5
C11—C1—C2116.4 (3)C29—C24—C25116.0 (3)
N1—C1—H1105.6C29—C24—Si1121.5 (3)
C11—C1—H1105.6C25—C24—Si1122.5 (3)
C2—C1—H1105.6C26—C25—C24122.3 (4)
C3—C2—C1114.3 (2)C26—C25—H25118.8
C3—C2—Br1110.8 (2)C24—C25—H25118.8
C1—C2—Br1112.7 (2)C27—C26—C25119.1 (4)
C3—C2—H2106.1C27—C26—H26120.5
C1—C2—H2106.1C25—C26—H26120.5
Br1—C2—H2106.1C28—C27—C26121.0 (4)
O2—C3—C4107.1 (2)C28—C27—H27119.5
O2—C3—C2110.5 (2)C26—C27—H27119.5
C4—C3—C2114.6 (2)C27—C28—C29119.9 (4)
O2—C3—H3108.1C27—C28—H28120.1
C4—C3—H3108.1C29—C28—H28120.1
C2—C3—H3108.1C24—C29—C28121.8 (4)
C3—C4—S1109.7 (2)C24—C29—H29119.1
C3—C4—H4A109.7C28—C29—H29119.1
S1—C4—H4A109.7C35—C30—C31116.3 (3)
C3—C4—H4B109.7C35—C30—Si1121.7 (3)
S1—C4—H4B109.7C31—C30—Si1122.0 (3)
H4A—C4—H4B108.2C32—C31—C30122.2 (4)
C6—C5—C10120.5 (3)C32—C31—H31118.9
C6—C5—S1120.4 (3)C30—C31—H31118.9
C10—C5—S1119.0 (3)C33—C32—C31119.8 (4)
C5—C6—C7119.2 (4)C33—C32—H32120.1
C5—C6—H6120.4C31—C32—H32120.1
C7—C6—H6120.4C34—C33—C32119.7 (4)
C8—C7—C6120.5 (4)C34—C33—H33120.1
C8—C7—H7119.7C32—C33—H33120.1
C6—C7—H7119.7C33—C34—C35120.2 (4)
C7—C8—C9120.2 (4)C33—C34—H34119.9
C7—C8—H8119.9C35—C34—H34119.9
C9—C8—H8119.9C34—C35—C30121.8 (4)
C8—C9—C10120.2 (4)C34—C35—H35119.1
C8—C9—H9119.9C30—C35—H35119.1
C10—C9—H9119.9C37—C36—C38109.5 (4)
C5—C10—C9119.3 (4)C37—C36—C39107.8 (4)
C5—C10—H10120.3C38—C36—C39108.2 (4)
C9—C10—H10120.3C37—C36—Si1110.7 (3)
C16—C11—C12118.6 (4)C38—C36—Si1107.4 (3)
C16—C11—C1121.8 (3)C39—C36—Si1113.1 (3)
C12—C11—C1119.6 (3)C36—C37—H37A109.5
C13—C12—C11120.1 (4)C36—C37—H37B109.5
C13—C12—H12120.0H37A—C37—H37B109.5
C11—C12—H12120.0C36—C37—H37C109.5
C14—C13—C12120.7 (5)H37A—C37—H37C109.5
C14—C13—H13119.7H37B—C37—H37C109.5
C12—C13—H13119.7C36—C38—H38A109.5
C13—C14—C15119.8 (5)C36—C38—H38B109.5
C13—C14—H14120.1H38A—C38—H38B109.5
C15—C14—H14120.1C36—C38—H38C109.5
C14—C15—C16120.3 (5)H38A—C38—H38C109.5
C14—C15—H15119.8H38B—C38—H38C109.5
C16—C15—H15119.8C36—C39—H39A109.5
C11—C16—C15120.5 (4)C36—C39—H39B109.5
C11—C16—H16119.7H39A—C39—H39B109.5
C15—C16—H16119.7C36—C39—H39C109.5
C22—C17—C18118.2 (4)H39A—C39—H39C109.5
C22—C17—S2120.2 (3)H39B—C39—H39C109.5
C18—C17—S2121.5 (4)C1—N1—S2120.8 (2)
C17—C18—C19119.7 (5)C1—N1—H1A119.6
C17—C18—H18120.2S2—N1—H1A119.6
C19—C18—H18120.2C3—O2—Si1128.76 (19)
C20—C19—C18122.1 (5)O1—S1—C5106.63 (15)
C20—C19—H19118.9O1—S1—C4104.99 (14)
C18—C19—H19118.9C5—S1—C496.58 (14)
C19—C20—C21117.4 (5)O3—S2—O4120.62 (18)
C19—C20—C23121.3 (6)O3—S2—N1107.36 (15)
C21—C20—C23121.3 (6)O4—S2—N1105.99 (15)
C20—C21—C22122.3 (5)O3—S2—C17106.75 (18)
C20—C21—H21118.8O4—S2—C17106.74 (17)
C22—C21—H21118.8N1—S2—C17109.02 (15)
C17—C22—C21120.2 (5)O2—Si1—C30106.84 (14)
C17—C22—H22119.9O2—Si1—C24110.02 (13)
C21—C22—H22119.9C30—Si1—C24109.21 (15)
C20—C23—H23A109.5O2—Si1—C36106.66 (14)
C20—C23—H23B109.5C30—Si1—C36109.06 (16)
H23A—C23—H23B109.5C24—Si1—C36114.75 (16)
C20—C23—H23C109.5
N1—C1—C2—C3168.5 (2)C30—C31—C32—C331.3 (7)
C11—C1—C2—C361.1 (4)C31—C32—C33—C341.1 (7)
N1—C1—C2—Br163.8 (3)C32—C33—C34—C350.4 (6)
C11—C1—C2—Br166.5 (3)C33—C34—C35—C300.1 (6)
C1—C2—C3—O2154.6 (3)C31—C30—C35—C340.0 (5)
Br1—C2—C3—O276.8 (3)Si1—C30—C35—C34176.9 (3)
C1—C2—C3—C484.3 (3)C11—C1—N1—S287.4 (3)
Br1—C2—C3—C444.4 (3)C2—C1—N1—S2141.0 (2)
O2—C3—C4—S169.0 (3)C4—C3—O2—Si1159.52 (19)
C2—C3—C4—S1168.1 (2)C2—C3—O2—Si175.0 (3)
C10—C5—C6—C71.0 (6)C6—C5—S1—O111.1 (3)
S1—C5—C6—C7178.2 (3)C10—C5—S1—O1166.2 (3)
C5—C6—C7—C80.2 (7)C6—C5—S1—C496.8 (3)
C6—C7—C8—C90.5 (7)C10—C5—S1—C486.0 (3)
C7—C8—C9—C100.6 (7)C3—C4—S1—O164.9 (2)
C6—C5—C10—C92.0 (5)C3—C4—S1—C5174.1 (2)
S1—C5—C10—C9179.3 (3)C1—N1—S2—O336.6 (3)
C8—C9—C10—C51.8 (6)C1—N1—S2—O4166.8 (3)
N1—C1—C11—C1646.2 (4)C1—N1—S2—C1778.6 (3)
C2—C1—C11—C1681.5 (4)C22—C17—S2—O3170.0 (4)
N1—C1—C11—C12135.1 (3)C18—C17—S2—O37.7 (4)
C2—C1—C11—C1297.2 (4)C22—C17—S2—O439.8 (4)
C16—C11—C12—C131.1 (6)C18—C17—S2—O4137.9 (4)
C1—C11—C12—C13177.6 (4)C22—C17—S2—N174.3 (4)
C11—C12—C13—C140.4 (7)C18—C17—S2—N1108.0 (4)
C12—C13—C14—C150.3 (8)C3—O2—Si1—C30122.7 (2)
C13—C14—C15—C160.4 (8)C3—O2—Si1—C244.3 (3)
C12—C11—C16—C151.1 (6)C3—O2—Si1—C36120.7 (2)
C1—C11—C16—C15177.6 (3)C35—C30—Si1—O213.0 (3)
C14—C15—C16—C110.3 (7)C31—C30—Si1—O2170.3 (3)
C22—C17—C18—C191.4 (8)C35—C30—Si1—C24132.0 (3)
S2—C17—C18—C19176.3 (4)C31—C30—Si1—C2451.3 (3)
C17—C18—C19—C202.3 (10)C35—C30—Si1—C36101.9 (3)
C18—C19—C20—C211.3 (10)C31—C30—Si1—C3674.8 (3)
C18—C19—C20—C23179.2 (5)C29—C24—Si1—O2105.0 (3)
C19—C20—C21—C220.4 (10)C25—C24—Si1—O273.0 (3)
C23—C20—C21—C22179.1 (6)C29—C24—Si1—C3011.9 (3)
C18—C17—C22—C210.3 (8)C25—C24—Si1—C30170.1 (3)
S2—C17—C22—C21178.0 (4)C29—C24—Si1—C36134.7 (3)
C20—C21—C22—C171.2 (10)C25—C24—Si1—C3647.3 (3)
C29—C24—C25—C261.6 (5)C37—C36—Si1—O2177.0 (3)
Si1—C24—C25—C26179.6 (3)C38—C36—Si1—O257.5 (4)
C24—C25—C26—C270.2 (7)C39—C36—Si1—O261.9 (3)
C25—C26—C27—C281.3 (7)C37—C36—Si1—C3062.0 (3)
C26—C27—C28—C291.4 (7)C38—C36—Si1—C3057.6 (4)
C25—C24—C29—C281.5 (6)C39—C36—Si1—C30177.0 (3)
Si1—C24—C29—C28179.6 (3)C37—C36—Si1—C2460.9 (4)
C27—C28—C29—C240.1 (7)C38—C36—Si1—C24179.6 (3)
C35—C30—C31—C320.7 (6)C39—C36—Si1—C2460.2 (3)
Si1—C30—C31—C32177.6 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···Br10.862.873.261 (2)110
C1—H1···O30.982.382.906 (4)113
C4—H4B···Br10.972.813.140 (3)101
C6—H6···O10.932.542.931 (4)106
C18—H18···O30.932.532.893 (6)104
N1—H1A···O1i0.862.192.883 (3)137
C25—H25···O4ii0.932.553.271 (5)135
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z.
 

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