1,3-Di­methyl-1,3-bis(2,3,4-tri­phenyl-1-naphthyl)­disiloxane hexane solvate

Müller, T.; Meyer, R.; Bolte, M.

doi:10.1107/S1600536803024255

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1,3-Dimethyl-1,3-bis(2,3,4-triphenyl-1-naphthyl)disiloxane hexane solvate

T. Müller, R. Meyer and M. Bolte

The title compound, C₅₈H₄₆OSi₂·C₆H₁₄, was formed in small yield as a by-product during the synthesis of 1-methyl-2,3,4,5-tetraphenylsilole.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024255/lh6131sup1.cif Contains datablocks 1, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024255/lh61311sup2.hkl Contains datablock 1

CCDC reference: 227030

checkCIF report

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.009 Å
R factor = 0.134
wR factor = 0.363
Data-to-parameter ratio = 26.1

checkCIF/PLATON results

No syntax errors found



Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           901.30
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   58.00  696.64
           H         1.01   46.00   46.37
           O        16.00    1.00   16.00
           Si       28.09    2.00   56.17
           Calculated formula weight              815.18
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         29 Perc.
PLAT043_ALERT_1_A Check Reported Molecular Weight ................     901.30
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............          ?

Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.363
PLAT084_ALERT_2_B High R2 Value ..................................       0.36
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.01 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.64 Ratio

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.134
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.125
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT082_ALERT_2_C High R1 Value ..................................       0.13
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C21    -   C22      =       5.73 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C33    -   C34      =       5.66 su
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT420_ALERT_2_C D-H Without Acceptor       Si1    -   H1     ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       Si2    -   H2     ...          ?
PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure        !

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C64 H60 O1 Si2
            Atom count from the _atom_site data:  C58 H46 O1 Si2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C64 H60 O Si2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        256.00    232.00   24.00
           H        240.00    184.00   56.00
           O          4.00      4.00    0.00
           Si         8.00      8.00    0.00

   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   7 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
   7 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 (Siemens 1995); cell refinement: SMART; data reduction: SAINT (Siemens 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: PLATON (Spek, 2003).

1,2-Dimethyl-1,2-bis(2,3,4-triphenyl-1-naphthyl)disiloxane hexane solvate top

Crystal data top

C₅₈H₄₆OSi₂·C₆H₁₄	F(000) = 1920
M_r = 901.30	D_x = 1.172 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3857 reflections
a = 18.716 (4) Å	θ = 1–25°
b = 15.533 (3) Å	µ = 0.11 mm⁻¹
c = 17.685 (4) Å	T = 173 K
β = 96.67 (2)°	Plate, colourless
V = 5106.5 (19) Å³	0.30 × 0.30 × 0.08 mm
Z = 4

Data collection top

Siemens CCD three-circle diffractometer	14554 independent reflections
Radiation source: fine-focus sealed tube	4271 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.126
ω scans	θ_max = 30.7°, θ_min = 1.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −25→25
T_min = 0.967, T_max = 0.991	k = −21→21
77354 measured reflections	l = −24→24

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.134	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.363	H-atom parameters constrained
S = 0.97	w = 1/[σ²(F_o²) + (0.146P)²] where P = (F_o² + 2F_c²)/3
14554 reflections	(Δ/σ)_max < 0.001
558 parameters	Δρ_max = 0.50 e Å⁻³
2 restraints	Δρ_min = −0.37 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Si1	0.25147 (11)	0.66342 (11)	0.74367 (10)	0.0448 (5)
H1	0.316 (3)	0.697 (4)	0.791 (3)	0.08 (2)*
C81	0.1801 (4)	0.6665 (5)	0.8066 (4)	0.076 (3)
H81A	0.1751	0.7253	0.8252	0.115*
H81B	0.1926	0.6278	0.8498	0.115*
H81C	0.1346	0.6480	0.7782	0.115*
O1	0.2303 (2)	0.7310 (2)	0.6731 (2)	0.0438 (11)
Si2	0.27064 (10)	0.75905 (12)	0.59951 (10)	0.0437 (5)
H2	0.345 (2)	0.723 (3)	0.615 (3)	0.025 (13)*
C82	0.2729 (4)	0.8782 (4)	0.5909 (4)	0.062 (2)
H82A	0.2978	0.9028	0.6378	0.094*
H82B	0.2236	0.9004	0.5829	0.094*
H82C	0.2984	0.8941	0.5477	0.094*
C1	0.2624 (3)	0.5507 (3)	0.7061 (3)	0.0275 (13)
C2	0.3220 (3)	0.5010 (3)	0.7333 (3)	0.0240 (13)
C3	0.3321 (3)	0.4181 (3)	0.7023 (3)	0.0269 (13)
C4	0.2838 (3)	0.3844 (3)	0.6453 (3)	0.0269 (13)
C5	0.2218 (3)	0.4314 (4)	0.6176 (3)	0.0292 (14)
C6	0.1684 (3)	0.3971 (4)	0.5611 (3)	0.0395 (16)
H6	0.1751	0.3415	0.5408	0.047*
C7	0.1080 (3)	0.4429 (4)	0.5360 (4)	0.0416 (16)
H7	0.0733	0.4193	0.4982	0.050*
C8	0.0972 (3)	0.5252 (4)	0.5662 (4)	0.0465 (18)
H8	0.0552	0.5570	0.5487	0.056*
C9	0.1468 (3)	0.5592 (4)	0.6203 (4)	0.0382 (16)
H9	0.1383	0.6146	0.6403	0.046*
C10	0.2108 (3)	0.5145 (4)	0.6478 (3)	0.0308 (14)
C21	0.3748 (3)	0.5320 (3)	0.7965 (3)	0.0250 (13)
C22	0.4446 (3)	0.5533 (4)	0.7849 (3)	0.0408 (16)
H22	0.4582	0.5508	0.7349	0.049*
C23	0.4957 (4)	0.5785 (4)	0.8454 (4)	0.0466 (17)
H23	0.5429	0.5943	0.8360	0.056*
C24	0.4767 (4)	0.5801 (4)	0.9188 (4)	0.0456 (17)
H24	0.5112	0.5963	0.9601	0.055*
C25	0.4087 (4)	0.5583 (4)	0.9317 (3)	0.0424 (16)
H25	0.3961	0.5592	0.9822	0.051*
C26	0.3580 (3)	0.5352 (4)	0.8724 (3)	0.0345 (15)
H26	0.3107	0.5211	0.8827	0.041*
C31	0.3965 (3)	0.3641 (3)	0.7343 (3)	0.0294 (14)
C32	0.3991 (4)	0.3334 (4)	0.8094 (3)	0.0421 (16)
H32	0.3615	0.3476	0.8390	0.050*
C33	0.4544 (4)	0.2841 (4)	0.8401 (4)	0.056 (2)
H33	0.4551	0.2631	0.8906	0.067*
C34	0.5105 (4)	0.2639 (4)	0.7979 (5)	0.062 (2)
H34	0.5491	0.2288	0.8196	0.074*
C35	0.5102 (3)	0.2952 (4)	0.7235 (4)	0.0510 (19)
H35	0.5490	0.2828	0.6950	0.061*
C36	0.4526 (3)	0.3444 (4)	0.6922 (4)	0.0370 (15)
H36	0.4513	0.3648	0.6414	0.044*
C41	0.2955 (3)	0.2965 (4)	0.6117 (3)	0.0288 (13)
C42	0.2790 (4)	0.2227 (4)	0.6497 (4)	0.0525 (19)
H42	0.2616	0.2273	0.6979	0.063*
C43	0.2878 (5)	0.1409 (5)	0.6178 (4)	0.075 (3)
H43	0.2741	0.0907	0.6433	0.090*
C44	0.3157 (5)	0.1339 (5)	0.5511 (5)	0.071 (3)
H44	0.3241	0.0787	0.5308	0.085*
C45	0.3318 (4)	0.2062 (5)	0.5129 (4)	0.066 (2)
H45	0.3503	0.2004	0.4653	0.079*
C46	0.3220 (3)	0.2887 (4)	0.5415 (4)	0.0466 (17)
H46	0.3332	0.3384	0.5138	0.056*
C11	0.2230 (3)	0.7057 (4)	0.5106 (3)	0.0340 (15)
C12	0.2605 (3)	0.6521 (4)	0.4678 (3)	0.0339 (15)
C13	0.2252 (3)	0.6051 (4)	0.4044 (3)	0.0311 (14)
C14	0.1532 (3)	0.6149 (4)	0.3825 (3)	0.0343 (15)
C15	0.1130 (3)	0.6753 (4)	0.4238 (4)	0.0422 (16)
C16	0.0387 (3)	0.6940 (5)	0.4026 (4)	0.0529 (19)
H16	0.0144	0.6673	0.3586	0.063*
C17	0.0016 (4)	0.7493 (5)	0.4438 (5)	0.061 (2)
H17	−0.0476	0.7615	0.4277	0.073*
C18	0.0360 (4)	0.7876 (5)	0.5095 (5)	0.066 (2)
H18	0.0098	0.8245	0.5391	0.079*
C19	0.1064 (4)	0.7725 (4)	0.5310 (4)	0.0517 (18)
H19	0.1284	0.7990	0.5762	0.062*
C20	0.1493 (3)	0.7185 (3)	0.4889 (3)	0.0315 (14)
C51	0.3409 (3)	0.6399 (4)	0.4878 (3)	0.0343 (15)
C52	0.3880 (3)	0.6982 (4)	0.4638 (3)	0.0362 (15)
H52	0.3704	0.7460	0.4337	0.043*
C53	0.4617 (3)	0.6879 (4)	0.4832 (3)	0.0391 (16)
H53	0.4941	0.7288	0.4663	0.047*
C54	0.4879 (3)	0.6192 (4)	0.5265 (3)	0.0362 (15)
H54	0.5383	0.6120	0.5393	0.043*
C55	0.4405 (4)	0.5606 (4)	0.5513 (4)	0.0455 (17)
H55	0.4584	0.5137	0.5823	0.055*
C56	0.3679 (3)	0.5692 (4)	0.5317 (3)	0.0376 (15)
H56	0.3358	0.5274	0.5477	0.045*
C61	0.2689 (3)	0.5420 (4)	0.3655 (3)	0.0319 (14)
C62	0.3209 (3)	0.5686 (4)	0.3206 (3)	0.0382 (15)
H62	0.3257	0.6284	0.3111	0.046*
C63	0.3661 (3)	0.5114 (4)	0.2892 (4)	0.0467 (17)
H63	0.4019	0.5312	0.2595	0.056*
C64	0.3570 (4)	0.4228 (5)	0.3026 (4)	0.0505 (19)
H64	0.3872	0.3818	0.2821	0.061*
C65	0.3038 (4)	0.3954 (5)	0.3460 (4)	0.0535 (19)
H65	0.2973	0.3356	0.3540	0.064*
C66	0.2610 (4)	0.4535 (4)	0.3770 (4)	0.0493 (18)
H66	0.2253	0.4336	0.4068	0.059*
C71	0.1149 (3)	0.5670 (4)	0.3163 (4)	0.0462 (17)
C72	0.0621 (4)	0.5094 (5)	0.3264 (4)	0.070 (2)
H72	0.0494	0.5004	0.3763	0.083*
C73	0.0267 (5)	0.4640 (6)	0.2674 (5)	0.093 (3)
H73	−0.0108	0.4254	0.2764	0.111*
C74	0.0456 (5)	0.4745 (6)	0.1942 (5)	0.096 (3)
H74	0.0233	0.4412	0.1530	0.116*
C75	0.0971 (5)	0.5343 (6)	0.1834 (4)	0.079 (3)
H75	0.1092	0.5442	0.1334	0.095*
C76	0.1319 (4)	0.5804 (5)	0.2431 (4)	0.058 (2)
H76	0.1677	0.6214	0.2341	0.070*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Si1	0.0701 (14)	0.0320 (10)	0.0327 (11)	0.0137 (9)	0.0072 (10)	−0.0010 (8)
C81	0.103 (7)	0.065 (5)	0.070 (6)	0.032 (5)	0.047 (5)	0.007 (4)
O1	0.062 (3)	0.032 (2)	0.038 (3)	0.007 (2)	0.010 (2)	0.0020 (19)
Si2	0.0489 (12)	0.0452 (12)	0.0380 (11)	0.0009 (9)	0.0090 (9)	−0.0081 (9)
C82	0.094 (6)	0.040 (4)	0.056 (5)	−0.016 (4)	0.019 (4)	−0.001 (4)
C1	0.046 (4)	0.020 (3)	0.017 (3)	0.001 (3)	0.010 (3)	0.003 (2)
C2	0.032 (3)	0.024 (3)	0.020 (3)	−0.003 (3)	0.017 (3)	0.001 (2)
C3	0.027 (3)	0.032 (3)	0.023 (3)	0.006 (3)	0.007 (3)	0.004 (3)
C4	0.032 (3)	0.027 (3)	0.024 (3)	0.005 (3)	0.012 (3)	0.007 (3)
C5	0.032 (3)	0.029 (3)	0.027 (3)	0.001 (3)	0.005 (3)	0.007 (3)
C6	0.035 (4)	0.048 (4)	0.037 (4)	−0.006 (3)	0.008 (3)	0.004 (3)
C7	0.034 (4)	0.045 (4)	0.044 (4)	−0.021 (3)	0.000 (3)	0.005 (3)
C8	0.023 (4)	0.053 (5)	0.063 (5)	0.003 (3)	0.004 (3)	0.027 (4)
C9	0.043 (4)	0.030 (3)	0.046 (4)	0.007 (3)	0.025 (3)	0.010 (3)
C10	0.033 (3)	0.035 (4)	0.026 (3)	0.012 (3)	0.006 (3)	0.010 (3)
C21	0.027 (3)	0.013 (3)	0.034 (4)	0.001 (2)	0.003 (3)	0.007 (2)
C22	0.059 (5)	0.042 (4)	0.021 (3)	−0.003 (3)	0.005 (3)	−0.009 (3)
C23	0.047 (4)	0.048 (4)	0.048 (4)	−0.009 (3)	0.018 (4)	0.000 (3)
C24	0.048 (4)	0.040 (4)	0.043 (4)	−0.007 (3)	−0.019 (4)	0.001 (3)
C25	0.056 (5)	0.049 (4)	0.022 (3)	0.001 (3)	0.002 (3)	−0.007 (3)
C26	0.036 (4)	0.036 (4)	0.034 (4)	0.003 (3)	0.016 (3)	0.009 (3)
C31	0.027 (3)	0.028 (3)	0.032 (3)	0.001 (3)	−0.003 (3)	−0.004 (3)
C32	0.053 (4)	0.043 (4)	0.030 (4)	0.009 (3)	0.004 (3)	0.008 (3)
C33	0.077 (6)	0.050 (5)	0.041 (4)	0.023 (4)	0.005 (4)	0.005 (3)
C34	0.066 (5)	0.036 (4)	0.075 (6)	0.013 (4)	−0.025 (5)	0.006 (4)
C35	0.023 (4)	0.054 (5)	0.075 (5)	0.009 (3)	0.002 (4)	0.004 (4)
C36	0.027 (3)	0.034 (4)	0.050 (4)	−0.005 (3)	0.006 (3)	−0.007 (3)
C41	0.022 (3)	0.036 (4)	0.025 (3)	0.001 (3)	−0.009 (3)	0.006 (3)
C42	0.084 (5)	0.036 (4)	0.033 (4)	0.004 (4)	−0.010 (4)	−0.006 (3)
C43	0.138 (8)	0.033 (4)	0.048 (5)	0.001 (5)	−0.011 (5)	−0.003 (4)
C44	0.113 (7)	0.035 (4)	0.058 (6)	0.023 (5)	−0.025 (5)	−0.026 (4)
C45	0.071 (5)	0.076 (6)	0.054 (5)	0.002 (5)	0.020 (4)	−0.036 (5)
C46	0.055 (4)	0.047 (4)	0.040 (4)	−0.013 (3)	0.013 (3)	−0.009 (3)
C11	0.046 (4)	0.026 (3)	0.033 (4)	−0.002 (3)	0.016 (3)	−0.003 (3)
C12	0.046 (4)	0.030 (3)	0.028 (3)	−0.010 (3)	0.013 (3)	0.007 (3)
C13	0.030 (4)	0.038 (4)	0.025 (3)	−0.006 (3)	0.001 (3)	0.006 (3)
C14	0.040 (4)	0.037 (4)	0.029 (3)	−0.016 (3)	0.016 (3)	0.009 (3)
C15	0.044 (4)	0.038 (4)	0.044 (4)	−0.007 (3)	0.005 (3)	0.014 (3)
C16	0.035 (4)	0.067 (5)	0.056 (5)	−0.012 (4)	0.003 (4)	0.016 (4)
C17	0.023 (4)	0.079 (6)	0.085 (6)	0.017 (4)	0.026 (4)	0.006 (5)
C18	0.054 (5)	0.065 (5)	0.079 (6)	0.001 (4)	0.012 (5)	−0.011 (5)
C19	0.043 (4)	0.054 (5)	0.058 (5)	−0.004 (4)	0.009 (4)	0.003 (4)
C20	0.032 (4)	0.027 (3)	0.037 (4)	0.001 (3)	0.011 (3)	0.001 (3)
C51	0.042 (4)	0.039 (4)	0.022 (3)	−0.004 (3)	0.006 (3)	−0.010 (3)
C52	0.050 (4)	0.036 (4)	0.024 (3)	−0.005 (3)	0.008 (3)	0.003 (3)
C53	0.046 (4)	0.044 (4)	0.028 (3)	−0.010 (3)	0.002 (3)	−0.003 (3)
C54	0.027 (3)	0.047 (4)	0.034 (4)	−0.002 (3)	0.003 (3)	−0.020 (3)
C55	0.047 (4)	0.048 (4)	0.041 (4)	−0.005 (3)	0.000 (3)	−0.008 (3)
C56	0.046 (4)	0.029 (3)	0.039 (4)	−0.003 (3)	0.009 (3)	0.000 (3)
C61	0.029 (3)	0.050 (4)	0.018 (3)	−0.005 (3)	0.007 (3)	−0.005 (3)
C62	0.033 (4)	0.040 (4)	0.041 (4)	−0.001 (3)	0.004 (3)	−0.002 (3)
C63	0.049 (4)	0.052 (5)	0.041 (4)	−0.001 (4)	0.015 (3)	0.007 (3)
C64	0.059 (5)	0.057 (5)	0.034 (4)	0.022 (4)	−0.004 (4)	−0.013 (3)
C65	0.080 (6)	0.047 (4)	0.033 (4)	−0.003 (4)	0.006 (4)	−0.008 (3)
C66	0.068 (5)	0.036 (4)	0.046 (4)	−0.017 (4)	0.014 (4)	−0.008 (3)
C71	0.044 (4)	0.066 (5)	0.030 (4)	−0.013 (4)	0.013 (3)	0.006 (3)
C72	0.056 (5)	0.098 (6)	0.057 (5)	−0.039 (5)	0.014 (4)	0.006 (5)
C73	0.087 (7)	0.128 (8)	0.061 (6)	−0.072 (6)	0.002 (5)	−0.010 (6)
C74	0.102 (8)	0.120 (8)	0.063 (6)	−0.056 (6)	−0.012 (5)	−0.017 (6)
C75	0.096 (7)	0.093 (7)	0.046 (5)	−0.036 (6)	0.000 (5)	−0.011 (5)
C76	0.057 (5)	0.066 (5)	0.050 (5)	−0.022 (4)	0.005 (4)	0.001 (4)

Geometric parameters (Å, º) top

Si1—O1	1.644 (4)	C43—C44	1.349 (10)
Si1—C81	1.835 (7)	C43—H43	0.9500
Si1—C1	1.893 (5)	C44—C45	1.363 (10)
Si1—H1	1.48 (4)	C44—H44	0.9500
C81—H81A	0.9800	C45—C46	1.398 (9)
C81—H81B	0.9800	C45—H45	0.9500
C81—H81C	0.9800	C46—H46	0.9500
O1—Si2	1.637 (4)	C11—C12	1.372 (7)
Si2—C82	1.858 (7)	C11—C20	1.403 (8)
Si2—C11	1.905 (6)	C12—C13	1.432 (8)
Si2—H2	1.49 (4)	C12—C51	1.517 (8)
C82—H82A	0.9800	C13—C14	1.368 (8)
C82—H82B	0.9800	C13—C61	1.495 (8)
C82—H82C	0.9800	C14—C15	1.450 (8)
C1—C2	1.394 (7)	C14—C71	1.498 (8)
C1—C10	1.443 (8)	C15—C16	1.427 (9)
C2—C3	1.421 (7)	C15—C20	1.434 (8)
C2—C21	1.485 (7)	C16—C17	1.367 (9)
C3—C4	1.376 (7)	C16—H16	0.9500
C3—C31	1.522 (7)	C17—C18	1.395 (10)
C4—C5	1.410 (7)	C17—H17	0.9500
C4—C41	1.516 (8)	C18—C19	1.348 (9)
C5—C10	1.421 (8)	C18—H18	0.9500
C5—C6	1.432 (8)	C19—C20	1.430 (8)
C6—C7	1.364 (8)	C19—H19	0.9500
C6—H6	0.9500	C51—C52	1.364 (8)
C7—C8	1.409 (9)	C51—C56	1.405 (8)
C7—H7	0.9500	C52—C53	1.391 (8)
C8—C9	1.360 (9)	C52—H52	0.9500
C8—H8	0.9500	C53—C54	1.372 (8)
C9—C10	1.421 (8)	C53—H53	0.9500
C9—H9	0.9500	C54—C55	1.377 (8)
C21—C22	1.386 (8)	C54—H54	0.9500
C21—C26	1.415 (7)	C55—C56	1.369 (8)
C22—C23	1.405 (8)	C55—H55	0.9500
C22—H22	0.9500	C56—H56	0.9500
C23—C24	1.386 (8)	C61—C62	1.388 (7)
C23—H23	0.9500	C61—C66	1.400 (8)
C24—C25	1.363 (8)	C62—C63	1.387 (8)
C24—H24	0.9500	C62—H62	0.9500
C25—C26	1.378 (8)	C63—C64	1.411 (9)
C25—H25	0.9500	C63—H63	0.9500
C26—H26	0.9500	C64—C65	1.391 (9)
C31—C36	1.390 (8)	C64—H64	0.9500
C31—C32	1.407 (8)	C65—C66	1.364 (9)
C32—C33	1.350 (8)	C65—H65	0.9500
C32—H32	0.9500	C66—H66	0.9500
C33—C34	1.392 (9)	C71—C72	1.359 (8)
C33—H33	0.9500	C71—C76	1.386 (9)
C34—C35	1.402 (9)	C72—C73	1.365 (10)
C34—H34	0.9500	C72—H72	0.9500
C35—C36	1.384 (8)	C73—C74	1.390 (10)
C35—H35	0.9500	C73—H73	0.9500
C36—H36	0.9500	C74—C75	1.369 (10)
C41—C42	1.381 (8)	C74—H74	0.9500
C41—C46	1.395 (8)	C75—C76	1.375 (10)
C42—C43	1.408 (9)	C75—H75	0.9500
C42—H42	0.9500	C76—H76	0.9500

O1—Si1—C81	108.4 (3)	C44—C43—C42	119.8 (7)
O1—Si1—C1	110.5 (2)	C44—C43—H43	120.1
C81—Si1—C1	110.6 (3)	C42—C43—H43	120.1
O1—Si1—H1	109 (2)	C43—C44—C45	119.9 (7)
C81—Si1—H1	104 (2)	C43—C44—H44	120.0
C1—Si1—H1	114 (2)	C45—C44—H44	120.0
Si1—C81—H81A	109.5	C44—C45—C46	122.0 (7)
Si1—C81—H81B	109.5	C44—C45—H45	119.0
H81A—C81—H81B	109.5	C46—C45—H45	119.0
Si1—C81—H81C	109.5	C41—C46—C45	118.5 (6)
H81A—C81—H81C	109.5	C41—C46—H46	120.8
H81B—C81—H81C	109.5	C45—C46—H46	120.8
Si2—O1—Si1	132.9 (3)	C12—C11—C20	119.0 (5)
O1—Si2—C82	110.3 (3)	C12—C11—Si2	120.0 (5)
O1—Si2—C11	109.0 (2)	C20—C11—Si2	121.0 (4)
C82—Si2—C11	112.3 (3)	C11—C12—C13	121.5 (6)
O1—Si2—H2	105.2 (17)	C11—C12—C51	120.2 (5)
C82—Si2—H2	111.1 (17)	C13—C12—C51	118.3 (5)
C11—Si2—H2	108.7 (17)	C14—C13—C12	121.0 (5)
Si2—C82—H82A	109.5	C14—C13—C61	121.1 (5)
Si2—C82—H82B	109.5	C12—C13—C61	117.8 (5)
H82A—C82—H82B	109.5	C13—C14—C15	118.7 (6)
Si2—C82—H82C	109.5	C13—C14—C71	122.2 (6)
H82A—C82—H82C	109.5	C15—C14—C71	119.1 (6)
H82B—C82—H82C	109.5	C16—C15—C20	118.1 (6)
C2—C1—C10	118.2 (5)	C16—C15—C14	123.1 (6)
C2—C1—Si1	120.4 (4)	C20—C15—C14	118.8 (6)
C10—C1—Si1	121.3 (4)	C17—C16—C15	122.0 (7)
C1—C2—C3	120.4 (5)	C17—C16—H16	119.0
C1—C2—C21	121.0 (5)	C15—C16—H16	119.0
C3—C2—C21	118.5 (5)	C16—C17—C18	119.8 (7)
C4—C3—C2	121.4 (5)	C16—C17—H17	120.1
C4—C3—C31	119.2 (5)	C18—C17—H17	120.1
C2—C3—C31	119.4 (5)	C19—C18—C17	120.2 (7)
C3—C4—C5	120.1 (5)	C19—C18—H18	119.9
C3—C4—C41	121.1 (5)	C17—C18—H18	119.9
C5—C4—C41	118.8 (5)	C18—C19—C20	123.0 (7)
C4—C5—C10	119.4 (5)	C18—C19—H19	118.5
C4—C5—C6	122.0 (5)	C20—C19—H19	118.5
C10—C5—C6	118.6 (5)	C11—C20—C19	122.4 (6)
C7—C6—C5	121.2 (6)	C11—C20—C15	120.8 (5)
C7—C6—H6	119.4	C19—C20—C15	116.8 (6)
C5—C6—H6	119.4	C52—C51—C56	119.1 (6)
C6—C7—C8	120.0 (6)	C52—C51—C12	120.3 (5)
C6—C7—H7	120.0	C56—C51—C12	120.6 (5)
C8—C7—H7	120.0	C51—C52—C53	120.3 (6)
C9—C8—C7	120.2 (6)	C51—C52—H52	119.8
C9—C8—H8	119.9	C53—C52—H52	119.8
C7—C8—H8	119.9	C54—C53—C52	120.5 (6)
C8—C9—C10	122.0 (6)	C54—C53—H53	119.7
C8—C9—H9	119.0	C52—C53—H53	119.7
C10—C9—H9	119.0	C53—C54—C55	119.3 (6)
C9—C10—C5	118.0 (5)	C53—C54—H54	120.4
C9—C10—C1	121.5 (5)	C55—C54—H54	120.4
C5—C10—C1	120.4 (5)	C56—C55—C54	120.9 (6)
C22—C21—C26	116.7 (5)	C56—C55—H55	119.6
C22—C21—C2	121.5 (5)	C54—C55—H55	119.6
C26—C21—C2	121.6 (5)	C55—C56—C51	119.9 (6)
C21—C22—C23	121.6 (6)	C55—C56—H56	120.1
C21—C22—H22	119.2	C51—C56—H56	120.1
C23—C22—H22	119.2	C62—C61—C66	118.0 (5)
C24—C23—C22	119.5 (6)	C62—C61—C13	121.6 (5)
C24—C23—H23	120.3	C66—C61—C13	120.3 (5)
C22—C23—H23	120.3	C63—C62—C61	122.6 (6)
C25—C24—C23	119.9 (6)	C63—C62—H62	118.7
C25—C24—H24	120.0	C61—C62—H62	118.7
C23—C24—H24	120.0	C62—C63—C64	117.9 (6)
C24—C25—C26	120.8 (6)	C62—C63—H63	121.1
C24—C25—H25	119.6	C64—C63—H63	121.1
C26—C25—H25	119.6	C65—C64—C63	119.9 (6)
C25—C26—C21	121.4 (5)	C65—C64—H64	120.0
C25—C26—H26	119.3	C63—C64—H64	120.0
C21—C26—H26	119.3	C66—C65—C64	120.7 (7)
C36—C31—C32	119.0 (5)	C66—C65—H65	119.6
C36—C31—C3	122.4 (5)	C64—C65—H65	119.6
C32—C31—C3	118.5 (5)	C65—C66—C61	120.9 (6)
C33—C32—C31	120.9 (6)	C65—C66—H66	119.5
C33—C32—H32	119.6	C61—C66—H66	119.5
C31—C32—H32	119.6	C72—C71—C76	118.1 (7)
C32—C33—C34	120.2 (6)	C72—C71—C14	120.9 (6)
C32—C33—H33	119.9	C76—C71—C14	121.0 (6)
C34—C33—H33	119.9	C71—C72—C73	122.4 (7)
C33—C34—C35	120.3 (6)	C71—C72—H72	118.8
C33—C34—H34	119.8	C73—C72—H72	118.8
C35—C34—H34	119.8	C72—C73—C74	119.8 (7)
C36—C35—C34	118.9 (6)	C72—C73—H73	120.1
C36—C35—H35	120.5	C74—C73—H73	120.1
C34—C35—H35	120.5	C75—C74—C73	118.0 (8)
C35—C36—C31	120.7 (6)	C75—C74—H74	121.0
C35—C36—H36	119.7	C73—C74—H74	121.0
C31—C36—H36	119.7	C74—C75—C76	121.6 (8)
C42—C41—C46	119.0 (6)	C74—C75—H75	119.2
C42—C41—C4	120.4 (5)	C76—C75—H75	119.2
C46—C41—C4	120.6 (5)	C75—C76—C71	119.9 (7)
C41—C42—C43	120.8 (7)	C75—C76—H76	120.0
C41—C42—H42	119.6	C71—C76—H76	120.0
C43—C42—H42	119.6

C81—Si1—O1—Si2	179.2 (4)	C4—C41—C46—C45	−179.9 (6)
C1—Si1—O1—Si2	−59.4 (4)	C44—C45—C46—C41	0.6 (11)
Si1—O1—Si2—C82	−131.5 (4)	O1—Si2—C11—C12	−121.4 (5)
Si1—O1—Si2—C11	104.8 (4)	C82—Si2—C11—C12	116.1 (5)
O1—Si1—C1—C2	132.9 (4)	O1—Si2—C11—C20	56.9 (5)
C81—Si1—C1—C2	−107.0 (5)	C82—Si2—C11—C20	−65.6 (5)
O1—Si1—C1—C10	−45.6 (5)	C20—C11—C12—C13	−3.8 (8)
C81—Si1—C1—C10	74.5 (5)	Si2—C11—C12—C13	174.6 (4)
C10—C1—C2—C3	1.9 (7)	C20—C11—C12—C51	177.3 (5)
Si1—C1—C2—C3	−176.7 (4)	Si2—C11—C12—C51	−4.3 (7)
C10—C1—C2—C21	−176.2 (5)	C11—C12—C13—C14	2.7 (8)
Si1—C1—C2—C21	5.2 (7)	C51—C12—C13—C14	−178.5 (5)
C1—C2—C3—C4	−0.4 (8)	C11—C12—C13—C61	−174.3 (5)
C21—C2—C3—C4	177.8 (5)	C51—C12—C13—C61	4.5 (8)
C1—C2—C3—C31	−178.4 (5)	C12—C13—C14—C15	1.3 (8)
C21—C2—C3—C31	−0.2 (7)	C61—C13—C14—C15	178.2 (5)
C2—C3—C4—C5	−1.4 (8)	C12—C13—C14—C71	179.7 (5)
C31—C3—C4—C5	176.6 (5)	C61—C13—C14—C71	−3.4 (8)
C2—C3—C4—C41	179.1 (5)	C13—C14—C15—C16	176.1 (5)
C31—C3—C4—C41	−2.8 (8)	C71—C14—C15—C16	−2.5 (8)
C3—C4—C5—C10	1.5 (8)	C13—C14—C15—C20	−3.9 (8)
C41—C4—C5—C10	−179.0 (5)	C71—C14—C15—C20	177.6 (5)
C3—C4—C5—C6	−176.9 (5)	C20—C15—C16—C17	−2.1 (9)
C41—C4—C5—C6	2.6 (8)	C14—C15—C16—C17	178.0 (6)
C4—C5—C6—C7	178.7 (5)	C15—C16—C17—C18	−1.4 (11)
C10—C5—C6—C7	0.4 (8)	C16—C17—C18—C19	2.2 (11)
C5—C6—C7—C8	−0.5 (9)	C17—C18—C19—C20	0.6 (11)
C6—C7—C8—C9	0.0 (9)	C12—C11—C20—C19	179.2 (5)
C7—C8—C9—C10	0.6 (9)	Si2—C11—C20—C19	0.9 (8)
C8—C9—C10—C5	−0.7 (8)	C12—C11—C20—C15	1.1 (8)
C8—C9—C10—C1	−179.0 (5)	Si2—C11—C20—C15	−177.3 (4)
C4—C5—C10—C9	−178.2 (5)	C18—C19—C20—C11	177.8 (6)
C6—C5—C10—C9	0.2 (8)	C18—C19—C20—C15	−4.0 (9)
C4—C5—C10—C1	0.1 (8)	C16—C15—C20—C11	−177.2 (5)
C6—C5—C10—C1	178.5 (5)	C14—C15—C20—C11	2.7 (8)
C2—C1—C10—C9	176.4 (5)	C16—C15—C20—C19	4.6 (8)
Si1—C1—C10—C9	−5.0 (7)	C14—C15—C20—C19	−175.5 (5)
C2—C1—C10—C5	−1.8 (8)	C11—C12—C51—C52	−82.7 (7)
Si1—C1—C10—C5	176.8 (4)	C13—C12—C51—C52	98.4 (6)
C1—C2—C21—C22	−112.3 (6)	C11—C12—C51—C56	96.7 (7)
C3—C2—C21—C22	69.6 (7)	C13—C12—C51—C56	−82.1 (7)
C1—C2—C21—C26	72.5 (7)	C56—C51—C52—C53	−0.6 (8)
C3—C2—C21—C26	−105.7 (6)	C12—C51—C52—C53	178.9 (5)
C26—C21—C22—C23	−1.2 (8)	C51—C52—C53—C54	0.1 (9)
C2—C21—C22—C23	−176.7 (5)	C52—C53—C54—C55	−0.5 (8)
C21—C22—C23—C24	1.7 (9)	C53—C54—C55—C56	1.5 (9)
C22—C23—C24—C25	−0.8 (10)	C54—C55—C56—C51	−2.0 (9)
C23—C24—C25—C26	−0.4 (10)	C52—C51—C56—C55	1.5 (9)
C24—C25—C26—C21	0.9 (9)	C12—C51—C56—C55	−177.9 (5)
C22—C21—C26—C25	0.0 (8)	C14—C13—C61—C62	111.5 (6)
C2—C21—C26—C25	175.5 (5)	C12—C13—C61—C62	−71.5 (7)
C4—C3—C31—C36	68.9 (7)	C14—C13—C61—C66	−72.0 (7)
C2—C3—C31—C36	−113.0 (6)	C12—C13—C61—C66	105.0 (6)
C4—C3—C31—C32	−111.2 (6)	C66—C61—C62—C63	−2.0 (9)
C2—C3—C31—C32	66.9 (7)	C13—C61—C62—C63	174.6 (6)
C36—C31—C32—C33	−1.2 (9)	C61—C62—C63—C64	1.4 (9)
C3—C31—C32—C33	178.9 (6)	C62—C63—C64—C65	0.3 (9)
C31—C32—C33—C34	1.0 (10)	C63—C64—C65—C66	−1.3 (10)
C32—C33—C34—C35	0.5 (11)	C64—C65—C66—C61	0.6 (10)
C33—C34—C35—C36	−1.6 (10)	C62—C61—C66—C65	1.0 (9)
C34—C35—C36—C31	1.4 (9)	C13—C61—C66—C65	−175.6 (6)
C32—C31—C36—C35	0.0 (8)	C13—C14—C71—C72	116.5 (7)
C3—C31—C36—C35	179.9 (5)	C15—C14—C71—C72	−65.0 (9)
C3—C4—C41—C42	79.3 (7)	C13—C14—C71—C76	−63.9 (9)
C5—C4—C41—C42	−100.2 (6)	C15—C14—C71—C76	114.6 (7)
C3—C4—C41—C46	−101.7 (6)	C76—C71—C72—C73	1.0 (13)
C5—C4—C41—C46	78.8 (7)	C14—C71—C72—C73	−179.3 (8)
C46—C41—C42—C43	−0.9 (9)	C71—C72—C73—C74	1.7 (15)
C4—C41—C42—C43	178.2 (6)	C72—C73—C74—C75	−3.5 (15)
C41—C42—C43—C44	3.1 (11)	C73—C74—C75—C76	2.8 (15)
C42—C43—C44—C45	−3.4 (12)	C74—C75—C76—C71	−0.2 (13)
C43—C44—C45—C46	1.6 (12)	C72—C71—C76—C75	−1.7 (11)
C42—C41—C46—C45	−0.9 (9)	C14—C71—C76—C75	178.6 (7)

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