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The title compound, C36H45O6Br3, adopts the rigid `crown' conformation of the parent cyclo­triveratryl­ene (CTV) system and possesses molecular, but not crystallographic, C3 symmetry. The cyclo­triveratryl­ene core is rigid.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013273/bt6446sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013273/bt6446Isup2.hkl
Contains datablock I

CCDC reference: 245292

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.058
  • wR factor = 0.163
  • Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C33' -H32B .. 1.50 Ang.
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.74 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C33 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C33' PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.20 Deg. C33 -C32 -C33' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 35.90 Deg. H32A -C32 -H32C 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 43.40 Deg. H32B -C32 -H32D 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.30 Deg. C32 -C33' -H32B 1.555 1.555 1.555
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

2,7,12-Tris-(4-bromo-butoxy)-3,8,13-trimethoxy- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononene top
Crystal data top
C36H45Br3O6F(000) = 828
Mr = 813.45Dx = 1.511 Mg m3
Triclinic, P1Melting point = 122–124 K
a = 9.328 (3) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.393 (3) ÅCell parameters from 1024 reflections
c = 15.694 (4) Åθ = 3.7–24.4°
α = 76.951 (4)°µ = 3.43 mm1
β = 75.162 (4)°T = 293 K
γ = 72.894 (4)°Block, colorless
V = 1787.4 (8) Å30.24 × 0.20 × 0.16 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
7248 independent reflections
Radiation source: fine-focus sealed tube3984 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 26.4°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 117
Tmin = 0.432, Tmax = 0.578k = 1612
10436 measured reflectionsl = 1819
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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.163H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0696P)2 + 1.5971P]
where P = (Fo2 + 2Fc2)/3
7248 reflections(Δ/σ)max = 0.001
428 parametersΔρmax = 0.85 e Å3
35 restraintsΔρmin = 0.92 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)
Br10.49899 (8)1.31459 (6)0.13754 (5)0.0915 (3)
Br20.34456 (9)0.81617 (6)1.26869 (4)0.1008 (3)
O10.3157 (3)1.0687 (2)0.46375 (19)0.0443 (7)
O20.0820 (4)1.1105 (2)0.5941 (2)0.0521 (8)
O30.1151 (3)0.7527 (2)0.96094 (19)0.0463 (8)
O40.1023 (3)0.5818 (2)0.98408 (19)0.0461 (8)
O50.7522 (3)0.4243 (2)0.67976 (19)0.0416 (7)
O60.8267 (3)0.5689 (2)0.5355 (2)0.0509 (8)
C10.2225 (4)0.8072 (3)0.5264 (3)0.0336 (9)
C20.2996 (5)0.8865 (3)0.4845 (3)0.0359 (10)
H20.38740.87050.44060.043*
C30.2504 (5)0.9875 (3)0.5056 (3)0.0359 (10)
C40.1212 (5)1.0097 (3)0.5742 (3)0.0381 (10)
C50.0433 (5)0.9342 (3)0.6134 (3)0.0373 (10)
H50.04410.95070.65740.045*
C60.0892 (4)0.8322 (3)0.5904 (3)0.0321 (9)
C70.0111 (4)0.7573 (3)0.6354 (3)0.0361 (10)
H7A0.00610.70500.59760.043*
H7B0.11750.79680.64130.043*
C80.0176 (4)0.7003 (3)0.7273 (3)0.0317 (9)
C90.0629 (4)0.7504 (3)0.8007 (3)0.0356 (10)
H90.13670.81380.79180.043*
C100.0370 (5)0.7093 (3)0.8856 (3)0.0361 (10)
C110.0778 (5)0.6150 (3)0.8986 (3)0.0355 (10)
C120.1507 (4)0.5634 (3)0.8275 (3)0.0345 (10)
H120.22180.49880.83680.041*
C130.1229 (4)0.6037 (3)0.7414 (3)0.0313 (9)
C140.2112 (4)0.5392 (3)0.6673 (3)0.0359 (10)
H14A0.21840.46480.69090.043*
H14B0.15360.55870.62000.043*
C150.3716 (4)0.5536 (3)0.6272 (3)0.0322 (9)
C160.4901 (5)0.4898 (3)0.6691 (3)0.0364 (10)
H160.46700.44100.71960.044*
C170.6399 (4)0.4961 (3)0.6387 (3)0.0352 (10)
C180.6757 (5)0.5693 (3)0.5629 (3)0.0363 (10)
C190.5600 (5)0.6326 (3)0.5209 (3)0.0356 (10)
H190.58390.68130.47050.043*
C200.4077 (4)0.6264 (3)0.5511 (3)0.0316 (9)
C210.2897 (5)0.6987 (3)0.4990 (3)0.0358 (10)
H21A0.20720.66510.50690.043*
H21B0.33700.70730.43600.043*
C220.4332 (5)1.0515 (3)0.3860 (3)0.0425 (11)
H22A0.39801.02400.34510.051*
H22B0.52320.99980.40260.051*
C230.4729 (5)1.1540 (4)0.3414 (3)0.0520 (12)
H23A0.49691.18510.38450.062*
H23B0.38541.20290.31950.062*
C240.6094 (5)1.1367 (4)0.2639 (4)0.0631 (15)
H24A0.69821.09250.28730.076*
H24B0.58851.09850.22470.076*
C250.6476 (7)1.2367 (5)0.2099 (4)0.0784 (18)
H25A0.74801.21930.17160.094*
H25B0.65171.28100.24990.094*
C260.2423 (6)0.8422 (4)0.9520 (3)0.0559 (13)
H26A0.31390.82620.92490.067*
H26B0.20770.90230.91430.067*
C270.3192 (6)0.8676 (4)1.0449 (3)0.0625 (14)
H27A0.39880.93301.04000.075*
H27B0.24420.87881.07220.075*
C280.3897 (7)0.7808 (5)1.1055 (4)0.0772 (18)
H28A0.30900.71681.11440.093*
H28B0.45920.76571.07630.093*
C290.4775 (7)0.8114 (5)1.1970 (4)0.086 (2)
H29A0.53640.76031.22810.103*
H29B0.54880.88021.18800.103*
C300.8129 (6)0.4675 (4)0.7343 (3)0.0522 (12)
H30A0.73000.51150.77130.063*
H30B0.87920.51110.69670.063*
C310.9008 (6)0.3798 (4)0.7914 (3)0.0538 (12)
H31A0.94280.40950.82760.065*
H31B0.98620.33860.75340.065*
C340.0462 (6)1.1352 (4)0.6638 (3)0.0615 (14)
H34A0.13361.12230.65080.092*
H34B0.06711.20840.66900.092*
H34C0.02481.09160.71900.092*
C350.2230 (5)0.4898 (4)0.9976 (3)0.0529 (12)
H35A0.20270.43130.98110.079*
H35B0.23000.47361.05940.079*
H35C0.31800.50240.96150.079*
C360.8667 (5)0.6481 (4)0.4637 (3)0.0500 (12)
H36A0.83280.64330.41230.075*
H36B0.97590.63800.44970.075*
H36C0.81850.71670.48050.075*
C320.8084 (7)0.3072 (4)0.8519 (4)0.0666 (15)
H32A0.76010.28070.81690.080*0.805 (7)
H32B0.72840.34600.89420.080*0.805 (7)
H32C0.82250.25190.81770.080*0.195 (7)
H32D0.70300.34790.85430.080*0.195 (7)
C330.9104 (8)0.2148 (5)0.9022 (4)0.064 (2)0.805 (7)
H33A0.95190.24120.94080.077*0.805 (7)
H33B0.99550.18010.85980.077*0.805 (7)
Br30.7988 (2)0.11246 (12)0.97373 (17)0.1112 (7)0.805 (7)
C33'0.813 (4)0.2485 (9)0.9471 (9)0.084 (10)0.195 (7)
H33C0.71470.26480.98740.101*0.195 (7)
H33D0.89130.26130.97090.101*0.195 (7)
Br3'0.8668 (15)0.1078 (5)0.9192 (10)0.140 (4)0.195 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0899 (5)0.0847 (5)0.0746 (4)0.0008 (4)0.0171 (4)0.0093 (3)
Br20.1028 (6)0.1119 (6)0.0555 (4)0.0031 (4)0.0042 (4)0.0127 (4)
O10.0460 (18)0.0381 (17)0.0436 (17)0.0143 (14)0.0007 (14)0.0007 (14)
O20.065 (2)0.0346 (17)0.0501 (19)0.0107 (15)0.0037 (16)0.0141 (15)
O30.0450 (18)0.0458 (18)0.0387 (17)0.0000 (14)0.0016 (14)0.0114 (14)
O40.0500 (18)0.0432 (17)0.0381 (17)0.0023 (14)0.0126 (14)0.0012 (14)
O50.0401 (16)0.0382 (16)0.0437 (17)0.0014 (13)0.0122 (14)0.0084 (13)
O60.0287 (16)0.055 (2)0.054 (2)0.0058 (14)0.0000 (14)0.0043 (16)
C10.033 (2)0.038 (2)0.028 (2)0.0033 (18)0.0097 (17)0.0056 (18)
C20.029 (2)0.041 (3)0.030 (2)0.0040 (19)0.0011 (17)0.0033 (18)
C30.036 (2)0.035 (2)0.035 (2)0.0036 (19)0.0131 (19)0.0022 (19)
C40.044 (2)0.036 (2)0.032 (2)0.006 (2)0.0086 (19)0.0063 (19)
C50.035 (2)0.040 (2)0.030 (2)0.002 (2)0.0041 (18)0.0050 (19)
C60.029 (2)0.035 (2)0.031 (2)0.0062 (18)0.0092 (17)0.0022 (18)
C70.030 (2)0.041 (2)0.036 (2)0.0045 (18)0.0103 (18)0.0032 (18)
C80.0229 (19)0.038 (2)0.035 (2)0.0169 (18)0.0002 (17)0.0037 (18)
C90.029 (2)0.032 (2)0.040 (2)0.0051 (17)0.0032 (18)0.0020 (18)
C100.034 (2)0.037 (2)0.037 (2)0.0137 (19)0.0016 (18)0.0045 (19)
C110.034 (2)0.036 (2)0.035 (2)0.0143 (19)0.0049 (18)0.0035 (18)
C120.027 (2)0.029 (2)0.040 (2)0.0073 (17)0.0007 (18)0.0025 (18)
C130.025 (2)0.031 (2)0.039 (2)0.0126 (17)0.0025 (17)0.0044 (18)
C140.037 (2)0.030 (2)0.042 (2)0.0138 (18)0.0046 (19)0.0035 (18)
C150.031 (2)0.027 (2)0.037 (2)0.0035 (17)0.0034 (18)0.0117 (18)
C160.041 (2)0.029 (2)0.034 (2)0.0089 (18)0.0013 (19)0.0056 (17)
C170.033 (2)0.031 (2)0.039 (2)0.0021 (18)0.0057 (19)0.0090 (18)
C180.032 (2)0.034 (2)0.037 (2)0.0039 (18)0.0027 (18)0.0097 (18)
C190.036 (2)0.031 (2)0.033 (2)0.0074 (18)0.0000 (18)0.0015 (17)
C200.035 (2)0.027 (2)0.031 (2)0.0037 (17)0.0003 (17)0.0118 (17)
C210.039 (2)0.033 (2)0.034 (2)0.0080 (18)0.0043 (18)0.0067 (18)
C220.039 (2)0.043 (3)0.044 (3)0.012 (2)0.008 (2)0.002 (2)
C230.045 (3)0.052 (3)0.056 (3)0.018 (2)0.008 (2)0.004 (2)
C240.035 (3)0.065 (3)0.075 (4)0.014 (2)0.006 (3)0.014 (3)
C250.068 (4)0.084 (4)0.086 (4)0.042 (3)0.020 (3)0.016 (3)
C260.058 (3)0.049 (3)0.046 (3)0.007 (2)0.006 (2)0.010 (2)
C270.065 (3)0.049 (3)0.055 (3)0.010 (3)0.005 (3)0.013 (2)
C280.076 (4)0.086 (4)0.068 (4)0.030 (3)0.015 (3)0.029 (3)
C290.070 (4)0.089 (5)0.082 (4)0.017 (3)0.015 (3)0.021 (4)
C300.052 (3)0.048 (3)0.063 (3)0.015 (2)0.018 (2)0.011 (2)
C310.048 (3)0.063 (3)0.054 (3)0.014 (2)0.014 (2)0.014 (2)
C340.076 (4)0.046 (3)0.055 (3)0.008 (3)0.004 (3)0.024 (2)
C350.049 (3)0.054 (3)0.048 (3)0.004 (2)0.015 (2)0.000 (2)
C360.038 (3)0.056 (3)0.050 (3)0.016 (2)0.002 (2)0.005 (2)
C320.076 (4)0.070 (3)0.062 (3)0.027 (3)0.022 (3)0.006 (3)
C330.077 (4)0.064 (4)0.056 (4)0.012 (3)0.026 (3)0.013 (3)
Br30.1409 (12)0.0680 (8)0.1052 (13)0.0274 (7)0.0157 (10)0.0155 (7)
C33'0.087 (13)0.088 (13)0.086 (13)0.024 (9)0.022 (9)0.023 (9)
Br3'0.182 (7)0.099 (4)0.141 (7)0.004 (4)0.054 (6)0.042 (4)
Geometric parameters (Å, º) top
Br1—C251.929 (6)C22—C231.498 (6)
Br2—C291.898 (7)C22—H22A0.9700
O1—C31.360 (5)C22—H22B0.9700
O1—C221.427 (5)C23—C241.521 (7)
O2—C41.376 (5)C23—H23A0.9700
O2—C341.413 (6)C23—H23B0.9700
O3—C101.374 (5)C24—C251.501 (7)
O3—C261.428 (5)C24—H24A0.9700
O4—C111.370 (5)C24—H24B0.9700
O4—C351.422 (5)C25—H25A0.9700
O5—C171.382 (5)C25—H25B0.9700
O5—C301.433 (5)C26—C271.518 (7)
O6—C181.362 (5)C26—H26A0.9700
O6—C361.418 (5)C26—H26B0.9700
C1—C61.391 (5)C27—C281.522 (8)
C1—C21.403 (6)C27—H27A0.9700
C1—C211.515 (6)C27—H27B0.9700
C2—C31.381 (6)C28—C291.538 (8)
C2—H20.9300C28—H28A0.9700
C3—C41.404 (6)C28—H28B0.9700
C4—C51.361 (6)C29—H29A0.9700
C5—C61.407 (6)C29—H29B0.9700
C5—H50.9300C30—C311.480 (7)
C6—C71.508 (6)C30—H30A0.9700
C7—C81.520 (6)C30—H30B0.9700
C7—H7A0.9700C31—C321.499 (7)
C7—H7B0.9700C31—H31A0.9700
C8—C131.387 (5)C31—H31B0.9700
C8—C91.397 (5)C34—H34A0.9600
C9—C101.376 (6)C34—H34B0.9600
C9—H90.9300C34—H34C0.9600
C10—C111.409 (6)C35—H35A0.9600
C11—C121.367 (6)C35—H35B0.9600
C12—C131.397 (6)C35—H35C0.9600
C12—H120.9300C36—H36A0.9600
C13—C141.524 (5)C36—H36B0.9600
C14—C151.518 (5)C36—H36C0.9600
C14—H14A0.9700C32—C331.520 (7)
C14—H14B0.9700C32—C33'1.527 (10)
C15—C161.395 (6)C32—H32A0.9700
C15—C201.397 (6)C32—H32B0.9700
C16—C171.377 (6)C32—H32C0.9700
C16—H160.9300C32—H32D0.9700
C17—C181.397 (6)C33—Br31.941 (6)
C18—C191.375 (6)C33—H33A0.9700
C19—C201.398 (6)C33—H33B0.9700
C19—H190.9300C33'—Br3'1.923 (10)
C20—C211.514 (5)C33'—H32B1.5036
C21—H21A0.9700C33'—H33C0.9700
C21—H21B0.9700C33'—H33D0.9700
C3—O1—C22117.2 (3)C24—C25—H25A109.2
C4—O2—C34116.7 (4)Br1—C25—H25A109.2
C10—O3—C26117.4 (3)C24—C25—H25B109.2
C11—O4—C35116.3 (3)Br1—C25—H25B109.2
C17—O5—C30114.7 (3)H25A—C25—H25B107.9
C18—O6—C36117.6 (3)O3—C26—C27107.4 (4)
C6—C1—C2118.5 (4)O3—C26—H26A110.2
C6—C1—C21123.6 (4)C27—C26—H26A110.2
C2—C1—C21117.9 (4)O3—C26—H26B110.2
C3—C2—C1122.7 (4)C27—C26—H26B110.2
C3—C2—H2118.6H26A—C26—H26B108.5
C1—C2—H2118.6C26—C27—C28113.3 (4)
O1—C3—C2125.1 (4)C26—C27—H27A108.9
O1—C3—C4116.7 (4)C28—C27—H27A108.9
C2—C3—C4118.2 (4)C26—C27—H27B108.9
C5—C4—O2125.5 (4)C28—C27—H27B108.9
C5—C4—C3119.4 (4)H27A—C27—H27B107.7
O2—C4—C3115.1 (4)C27—C28—C29112.5 (5)
C4—C5—C6122.9 (4)C27—C28—H28A109.1
C4—C5—H5118.5C29—C28—H28A109.1
C6—C5—H5118.5C27—C28—H28B109.1
C1—C6—C5118.1 (4)C29—C28—H28B109.1
C1—C6—C7124.0 (4)H28A—C28—H28B107.8
C5—C6—C7117.9 (4)C28—C29—Br2112.2 (4)
C6—C7—C8113.7 (3)C28—C29—H29A109.2
C6—C7—H7A108.8Br2—C29—H29A109.2
C8—C7—H7A108.8C28—C29—H29B109.2
C6—C7—H7B108.8Br2—C29—H29B109.2
C8—C7—H7B108.8H29A—C29—H29B107.9
H7A—C7—H7B107.7O5—C30—C31109.2 (4)
C13—C8—C9118.6 (4)O5—C30—H30A109.8
C13—C8—C7123.6 (4)C31—C30—H30A109.8
C9—C8—C7117.8 (4)O5—C30—H30B109.8
C10—C9—C8122.3 (4)C31—C30—H30B109.8
C10—C9—H9118.9H30A—C30—H30B108.3
C8—C9—H9118.9C30—C31—C32114.0 (4)
O3—C10—C9125.3 (4)C30—C31—H31A108.7
O3—C10—C11115.8 (4)C32—C31—H31A108.7
C9—C10—C11118.9 (4)C30—C31—H31B108.7
C12—C11—O4126.0 (4)C32—C31—H31B108.7
C12—C11—C10118.5 (4)H31A—C31—H31B107.6
O4—C11—C10115.5 (4)O2—C34—H34A109.5
C11—C12—C13122.8 (4)O2—C34—H34B109.5
C11—C12—H12118.6H34A—C34—H34B109.5
C13—C12—H12118.6O2—C34—H34C109.5
C8—C13—C12118.7 (4)H34A—C34—H34C109.5
C8—C13—C14123.2 (4)H34B—C34—H34C109.5
C12—C13—C14118.1 (3)O4—C35—H35A109.5
C15—C14—C13114.4 (3)O4—C35—H35B109.5
C15—C14—H14A108.7H35A—C35—H35B109.5
C13—C14—H14A108.7O4—C35—H35C109.5
C15—C14—H14B108.7H35A—C35—H35C109.5
C13—C14—H14B108.7H35B—C35—H35C109.5
H14A—C14—H14B107.6O6—C36—H36A109.5
C16—C15—C20118.1 (4)O6—C36—H36B109.5
C16—C15—C14117.8 (4)H36A—C36—H36B109.5
C20—C15—C14124.1 (4)O6—C36—H36C109.5
C17—C16—C15122.8 (4)H36A—C36—H36C109.5
C17—C16—H16118.6H36B—C36—H36C109.5
C15—C16—H16118.6C31—C32—C33110.4 (5)
C16—C17—O5119.1 (4)C31—C32—C33'131.4 (14)
C16—C17—C18119.0 (4)C33—C32—C33'40.2 (11)
O5—C17—C18121.7 (4)C31—C32—H32A109.6
O6—C18—C19125.5 (4)C33—C32—H32A109.5
O6—C18—C17115.6 (4)C33'—C32—H32A116.6
C19—C18—C17118.8 (4)C31—C32—H32B109.6
C18—C19—C20122.6 (4)C33—C32—H32B109.6
C18—C19—H19118.7C33'—C32—H32B70.0
C20—C19—H19118.7H32A—C32—H32B108.1
C15—C20—C19118.7 (4)C31—C32—H32C104.2
C15—C20—C21123.1 (3)C33—C32—H32C79.2
C19—C20—C21118.2 (3)C33'—C32—H32C104.3
C20—C21—C1114.0 (3)H32A—C32—H32C35.9
C20—C21—H21A108.8H32B—C32—H32C138.5
C1—C21—H21A108.8C31—C32—H32D104.2
C20—C21—H21B108.8C33—C32—H32D142.7
C1—C21—H21B108.8C33'—C32—H32D104.9
H21A—C21—H21B107.6H32A—C32—H32D69.8
O1—C22—C23109.3 (4)H32B—C32—H32D43.4
O1—C22—H22A109.8H32C—C32—H32D105.5
C23—C22—H22A109.8C32—C33—Br3111.7 (4)
O1—C22—H22B109.8C32—C33—H33A109.3
C23—C22—H22B109.8Br3—C33—H33A109.3
H22A—C22—H22B108.3C32—C33—H33B109.3
C22—C23—C24110.8 (4)Br3—C33—H33B109.3
C22—C23—H23A109.5H33A—C33—H33B107.9
C24—C23—H23A109.5C32—C33'—Br3'96.6 (8)
C22—C23—H23B109.5C32—C33'—H32B37.3
C24—C23—H23B109.5Br3'—C33'—H32B124.9
H23A—C23—H23B108.1C32—C33'—H33C112.4
C25—C24—C23114.3 (5)Br3'—C33'—H33C112.4
C25—C24—H24A108.7H32B—C33'—H33C78.3
C23—C24—H24A108.7C32—C33'—H33D112.4
C25—C24—H24B108.7Br3'—C33'—H33D112.4
C23—C24—H24B108.7H32B—C33'—H33D113.3
H24A—C24—H24B107.6H33C—C33'—H33D110.0
C24—C25—Br1111.9 (4)
C6—C1—C2—C31.5 (6)C8—C13—C14—C1597.5 (5)
C21—C1—C2—C3178.5 (4)C12—C13—C14—C1582.0 (4)
C22—O1—C3—C27.2 (6)C13—C14—C15—C1686.4 (4)
C22—O1—C3—C4171.4 (4)C13—C14—C15—C2093.8 (5)
C1—C2—C3—O1176.2 (4)C20—C15—C16—C170.3 (6)
C1—C2—C3—C42.4 (6)C14—C15—C16—C17179.9 (4)
C34—O2—C4—C52.8 (6)C15—C16—C17—O5174.8 (4)
C34—O2—C4—C3179.0 (4)C15—C16—C17—C180.0 (6)
O1—C3—C4—C5174.5 (4)C30—O5—C17—C16107.7 (4)
C2—C3—C4—C54.2 (6)C30—O5—C17—C1877.6 (5)
O1—C3—C4—O23.7 (5)C36—O6—C18—C197.5 (6)
C2—C3—C4—O2177.6 (4)C36—O6—C18—C17174.4 (4)
O2—C4—C5—C6179.8 (4)C16—C17—C18—O6178.3 (4)
C3—C4—C5—C62.1 (6)O5—C17—C18—O63.6 (6)
C2—C1—C6—C53.5 (6)C16—C17—C18—C190.1 (6)
C21—C1—C6—C5176.5 (4)O5—C17—C18—C19174.6 (4)
C2—C1—C6—C7175.2 (4)O6—C18—C19—C20177.9 (4)
C21—C1—C6—C74.8 (6)C17—C18—C19—C200.1 (6)
C4—C5—C6—C11.8 (6)C16—C15—C20—C190.5 (5)
C4—C5—C6—C7177.0 (4)C14—C15—C20—C19179.8 (4)
C1—C6—C7—C898.5 (5)C16—C15—C20—C21179.0 (3)
C5—C6—C7—C882.8 (4)C14—C15—C20—C210.8 (6)
C6—C7—C8—C1390.2 (5)C18—C19—C20—C150.4 (6)
C6—C7—C8—C987.3 (4)C18—C19—C20—C21179.1 (4)
C13—C8—C9—C102.6 (6)C15—C20—C21—C194.2 (5)
C7—C8—C9—C10175.1 (4)C19—C20—C21—C186.3 (4)
C26—O3—C10—C95.9 (6)C6—C1—C21—C2092.5 (5)
C26—O3—C10—C11173.8 (4)C2—C1—C21—C2087.6 (4)
C8—C9—C10—O3177.9 (4)C3—O1—C22—C23171.0 (4)
C8—C9—C10—C111.9 (6)O1—C22—C23—C24173.9 (4)
C35—O4—C11—C125.3 (6)C22—C23—C24—C25174.4 (4)
C35—O4—C11—C10176.8 (4)C23—C24—C25—Br172.2 (6)
O3—C10—C11—C12174.6 (3)C10—O3—C26—C27173.9 (4)
C9—C10—C11—C125.1 (6)O3—C26—C27—C2865.1 (6)
O3—C10—C11—O43.4 (5)C26—C27—C28—C29175.7 (5)
C9—C10—C11—O4176.8 (4)C27—C28—C29—Br270.0 (6)
O4—C11—C12—C13178.1 (4)C17—O5—C30—C31165.8 (4)
C10—C11—C12—C134.1 (6)O5—C30—C31—C3259.2 (6)
C9—C8—C13—C123.7 (5)C30—C31—C32—C33175.3 (5)
C7—C8—C13—C12173.8 (4)C30—C31—C32—C33'144.1 (12)
C9—C8—C13—C14176.8 (3)C31—C32—C33—Br3175.1 (4)
C7—C8—C13—C145.7 (6)C33'—C32—C33—Br354.1 (16)
C11—C12—C13—C80.4 (6)C31—C32—C33'—Br3'118.1 (11)
C11—C12—C13—C14179.9 (3)C33—C32—C33'—Br3'47.1 (7)
 

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