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In the title adduct, C28H24B2F6O4·C28H32B2F6O4·C6H14, cis isomers of 2-catecholboryl-1-pinacolboryl- and bis­(1,2-pinacol­bor­yl)-1,2-bis­[4-(trifluoro­meth­yl)phen­yl]ethene substitute one another isomorphously in a 1:1 ratio. The mol­ecule has no crystallographic symmetry, with one olefinic site shared equally between superimposed pinacol- and catecholboryls, and the other occupied solely by a (disordered) pinacolboryl. CF3 groups and hexane solvent mol­ecules are also disordered.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014110/pk2008sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014110/pk2008Isup2.hkl
Contains datablock I

CCDC reference: 647295

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.004 Å
  • Some non-H atoms missing
  • Disorder in main residue
  • R factor = 0.074
  • wR factor = 0.257
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C28
Author Response: In fact, the ADP of C28 are quite normal. They look small in comparison with those of the attached fluorines, which are probably disordered, although the disorder could not be resolved (as stated in the comments)

Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2 PLAT213_ALERT_2_B Atom F3A has ADP max/min Ratio ............. 4.60 prola PLAT301_ALERT_3_B Main Residue Disorder ......................... 29.00 Perc.
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 1214.42 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 59.00 708.65 H 1.01 56.00 56.45 B 10.81 4.00 43.24 O 16.00 8.00 127.99 F 19.00 12.00 227.98 Calculated formula weight 1164.31 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.257 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 1214.42 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT128_ALERT_4_C Non-standard setting of Space group P2/c .... P2/n PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.63 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27
Author Response: In fact, the ADP of C28 are quite normal. They look small in comparison with those of the attached fluorines, which are probably disordered, although the disorder could not be resolved (as stated in the comments)
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        O4A
Author Response: In fact, the ADP of C28 are quite normal. They look small in comparison with those of the attached fluorines, which are probably disordered, although the disorder could not be resolved (as stated in the comments)
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C3S
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.15
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      40.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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:C62 H70 B4 F12 O8 Atom count from the _atom_site data: C59 H56 B4 F12 O8 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 2 From the CIF: _chemical_formula_sum C62 H70 B4 F12 O8 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 124.00 118.00 6.00 H 140.00 112.00 28.00 B 8.00 8.00 0.00 F 24.00 24.00 0.00 O 16.00 16.00 0.00
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 18 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 12 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

cis-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4- (trifluoromethyl)phenyl]ethene– cis-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene–hexane (1/1/1) top
Crystal data top
C28H24B2F6O4·C28H32B2F6O4·C6H14F(000) = 1268
Mr = 1214.42Dx = 1.359 Mg m3
Monoclinic, P2/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yacCell parameters from 995 reflections
a = 16.598 (2) Åθ = 12–25°
b = 6.4631 (5) ŵ = 0.11 mm1
c = 28.535 (3) ÅT = 120 K
β = 104.25 (1)°Prism, colourless
V = 2966.9 (5) Å30.22 × 0.15 × 0.15 mm
Z = 2
Data collection top
Bruker SMART 6000 CCD area-detector
diffractometer
3598 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.053
Graphite monochromatorθmax = 27.5°, θmin = 1.6°
Detector resolution: 5.6 pixels mm-1h = 2121
ω scansk = 88
31871 measured reflectionsl = 3737
6813 independent reflections
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)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.258H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.1336P)2 + 0.6651P]
where P = (Fo2 + 2Fc2)/3
6812 reflections(Δ/σ)max = 0.005
414 parametersΔρmax = 0.48 e Å3
0 restraintsΔρmin = 0.43 e Å3
Special details top

Experimental. The data collection nominally covered a full sphere of reciprocal space, by a combination of 3 runs of 600 ω-scans each (scan width 0.3° ω, 20 s exposure); every run at a different φ angle. The crystal to detector distance was 4.87 cm.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.27231 (12)0.1693 (3)0.65866 (7)0.0514 (5)
O2A0.3514 (2)0.4620 (5)0.68626 (14)0.0386 (8)*0.50
O3A0.3947 (4)0.0613 (10)0.5458 (2)0.0488 (16)*0.33
O4A0.3630 (4)0.2653 (9)0.57364 (19)0.0364 (13)*0.33
O2B0.3541 (2)0.4467 (5)0.66019 (14)0.0400 (8)*0.50
O3B0.4251 (2)0.0121 (5)0.54352 (11)0.0477 (8)*0.67
O4B0.3421 (2)0.1917 (6)0.57598 (12)0.0547 (9)*0.67
C1A0.2138 (3)0.3421 (8)0.6730 (2)0.0402 (12)*0.50
C2A0.2664 (3)0.5452 (8)0.6760 (2)0.0392 (11)*0.50
C3A0.2013 (4)0.2699 (10)0.7210 (2)0.0554 (14)*0.50
H31A0.16560.36800.73260.083*0.50
H32A0.17480.13340.71670.083*0.50
H33A0.25520.26020.74460.083*0.50
C4A0.1338 (5)0.3489 (12)0.6328 (3)0.050 (2)*0.50
H41A0.09660.45500.64010.075*0.50
H42A0.14670.38080.60190.075*0.50
H43A0.10670.21340.63080.075*0.50
C5A0.2589 (3)0.6894 (8)0.71607 (19)0.0451 (12)*0.50
H51A0.29390.81130.71590.068*0.50
H52A0.20080.73260.71090.068*0.50
H53A0.27670.61880.74730.068*0.50
C6A0.2534 (4)0.6572 (9)0.6281 (2)0.0480 (14)*0.50
H61A0.28770.78250.63230.072*0.50
H62A0.26950.56600.60450.072*0.50
H63A0.19470.69520.61640.072*0.50
C7A0.3337 (8)0.044 (2)0.5061 (4)0.058 (3)0.33
C8A0.3390 (8)0.2655 (19)0.5196 (4)0.057 (3)0.33
C9A0.4073 (8)0.386 (2)0.5032 (5)0.072 (4)*0.33
H9A10.45880.30530.51280.109*0.33
H9A20.41580.52230.51850.109*0.33
H9A30.39170.40150.46800.109*0.33
C10A0.2499 (11)0.057 (3)0.5084 (6)0.090 (6)*0.33
H1010.23890.01390.53920.135*0.33
H1020.25370.20870.50770.135*0.33
H1030.20450.01060.48160.135*0.33
C1B0.2245 (3)0.3172 (8)0.6513 (2)0.0407 (12)*0.50
C2B0.2701 (3)0.4957 (8)0.6515 (2)0.0384 (11)*0.50
C3B0.2325 (4)0.6862 (10)0.6439 (2)0.0491 (14)*0.50
H3B0.26410.80850.64350.059*0.50
C4B0.1473 (4)0.6895 (10)0.6362 (2)0.0570 (15)*0.50
H4B0.11890.81820.63040.068*0.50
C5B0.1022 (4)0.5110 (10)0.6363 (2)0.0587 (15)*0.50
H5B0.04360.52370.63090.070*0.50
C6B0.1372 (5)0.3160 (12)0.6448 (3)0.047 (2)*0.50
H6B0.10620.19330.64590.057*0.50
C7B0.3738 (4)0.1075 (10)0.50305 (17)0.0506 (13)0.67
C8B0.3001 (3)0.1781 (11)0.52440 (16)0.0545 (12)0.67
C9B0.4275 (3)0.2869 (9)0.49474 (17)0.0616 (13)0.67
H9B10.44180.37330.52380.092*0.67
H9B20.39740.37020.46730.092*0.67
H9B30.47850.23240.48790.092*0.67
C10B0.2335 (3)0.0164 (12)0.52078 (18)0.0660 (16)0.67
H1040.25850.11700.53260.099*0.67
H1050.20190.00180.48710.099*0.67
H1060.19630.06130.54060.099*0.67
C110.3511 (3)0.0266 (6)0.45949 (10)0.0737 (10)
H1110.30190.00410.43280.111*0.33
H1120.39790.05290.45360.111*0.33
H1130.36520.17410.46160.111*0.33
H1140.31600.13920.46630.111*0.67
H1150.40210.08440.45340.111*0.67
H1160.32080.05020.43100.111*0.67
C120.2622 (2)0.3874 (7)0.50620 (12)0.0757 (11)
H1210.25450.43840.47300.114*0.33
H1220.21480.30030.50820.114*0.33
H1230.26600.50500.52830.114*0.33
H1240.30630.49020.50830.114*0.67
H1250.22600.42960.52690.114*0.67
H1260.22940.37720.47260.114*0.67
C130.42987 (17)0.1048 (4)0.67399 (9)0.0449 (6)
C140.45510 (17)0.0135 (5)0.63759 (9)0.0473 (7)
C150.47071 (16)0.0623 (4)0.72607 (9)0.0447 (6)
C160.4699 (2)0.1361 (5)0.74442 (10)0.0548 (8)
H160.44440.24610.72400.066*
C170.5066 (2)0.1734 (6)0.79293 (11)0.0681 (10)
H170.50540.30880.80570.082*
C180.5442 (2)0.0138 (7)0.82253 (10)0.0681 (10)
C190.54474 (19)0.1830 (6)0.80464 (11)0.0644 (9)
H190.56990.29280.82520.077*
C200.50789 (17)0.2221 (5)0.75642 (10)0.0543 (8)
H200.50820.35870.74420.065*
C210.52927 (17)0.1239 (5)0.64603 (9)0.0467 (7)
C220.60631 (18)0.0535 (5)0.67187 (10)0.0524 (7)
H220.61110.08230.68500.063*
C230.67572 (19)0.1793 (5)0.67899 (11)0.0561 (8)
H230.72840.12740.69590.067*
C240.66931 (18)0.3775 (5)0.66107 (10)0.0529 (7)
C250.59194 (19)0.4509 (5)0.63526 (10)0.0528 (7)
H250.58690.58840.62310.063*
C260.52339 (19)0.3253 (5)0.62767 (9)0.0506 (7)
H260.47120.37530.60940.061*
C270.5847 (3)0.0540 (10)0.87461 (14)0.1012 (18)
C280.7439 (2)0.5130 (6)0.66834 (14)0.0688 (9)
F1A0.6672 (2)0.0624 (8)0.88240 (10)0.1136 (13)0.80
F2A0.5704 (3)0.2455 (10)0.88921 (11)0.1473 (19)0.80
F3A0.5692 (5)0.0843 (13)0.90304 (11)0.207 (4)0.80
F1B0.5219 (10)0.095 (3)0.8982 (6)0.095 (4)*0.20
F2B0.6159 (13)0.111 (3)0.9010 (8)0.117 (7)*0.20
F3B0.6319 (17)0.186 (4)0.8872 (8)0.138 (7)*0.20
F40.81306 (12)0.4276 (4)0.69323 (11)0.1000 (8)
F50.73803 (15)0.6821 (4)0.69117 (16)0.1518 (16)
F60.7605 (2)0.5677 (7)0.62779 (12)0.1741 (19)
B10.3514 (2)0.2468 (5)0.66656 (12)0.0515 (8)
B20.4060 (2)0.0668 (6)0.58455 (11)0.0495 (8)
C1S0.00000.50000.50000.168 (4)
C2S0.0205 (6)0.891 (2)0.4957 (3)0.119 (4)0.50
C3S0.0364 (7)0.714 (3)0.5062 (4)0.127 (4)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0453 (11)0.0544 (12)0.0532 (11)0.0115 (9)0.0093 (9)0.0059 (9)
C7A0.054 (7)0.068 (8)0.042 (5)0.006 (6)0.006 (5)0.004 (5)
C8A0.057 (7)0.070 (7)0.041 (5)0.005 (6)0.005 (5)0.006 (5)
C7B0.051 (3)0.069 (4)0.029 (2)0.009 (3)0.006 (2)0.006 (2)
C8B0.046 (3)0.084 (4)0.031 (2)0.011 (3)0.004 (2)0.002 (2)
C9B0.067 (3)0.077 (4)0.043 (2)0.011 (3)0.017 (2)0.018 (2)
C10B0.043 (3)0.110 (5)0.039 (3)0.005 (3)0.003 (2)0.003 (3)
C110.091 (3)0.094 (3)0.0314 (14)0.018 (2)0.0045 (15)0.0018 (16)
C120.076 (2)0.095 (3)0.0527 (19)0.025 (2)0.0108 (17)0.0064 (18)
C130.0429 (14)0.0477 (15)0.0375 (13)0.0095 (12)0.0024 (11)0.0030 (12)
C140.0464 (15)0.0569 (17)0.0358 (13)0.0101 (13)0.0046 (12)0.0033 (12)
C150.0395 (14)0.0581 (17)0.0327 (12)0.0045 (12)0.0019 (10)0.0006 (12)
C160.0687 (19)0.0571 (18)0.0351 (14)0.0133 (15)0.0062 (13)0.0002 (13)
C170.084 (2)0.078 (2)0.0405 (16)0.0322 (19)0.0114 (16)0.0082 (16)
C180.0558 (19)0.110 (3)0.0325 (14)0.0341 (19)0.0014 (13)0.0061 (17)
C190.0449 (17)0.093 (3)0.0464 (17)0.0086 (16)0.0058 (13)0.0215 (17)
C200.0428 (15)0.0642 (19)0.0480 (16)0.0009 (13)0.0038 (12)0.0113 (14)
C210.0457 (15)0.0613 (18)0.0309 (12)0.0080 (13)0.0054 (11)0.0038 (12)
C220.0475 (16)0.0636 (19)0.0446 (15)0.0091 (14)0.0088 (13)0.0012 (14)
C230.0467 (17)0.067 (2)0.0522 (17)0.0117 (15)0.0071 (13)0.0011 (15)
C240.0475 (16)0.0637 (19)0.0463 (16)0.0040 (14)0.0091 (13)0.0057 (14)
C250.0561 (18)0.0593 (18)0.0416 (15)0.0071 (14)0.0094 (13)0.0009 (13)
C260.0502 (16)0.0634 (19)0.0328 (13)0.0079 (14)0.0002 (12)0.0002 (13)
C270.095 (3)0.151 (5)0.044 (2)0.061 (3)0.008 (2)0.002 (3)
C280.057 (2)0.071 (2)0.076 (2)0.0062 (17)0.0109 (18)0.0050 (19)
F1A0.070 (2)0.182 (4)0.0626 (17)0.032 (2)0.0320 (15)0.006 (2)
F2A0.129 (3)0.245 (6)0.0508 (17)0.012 (4)0.0115 (19)0.061 (3)
F3A0.248 (7)0.316 (8)0.0281 (14)0.199 (7)0.019 (3)0.035 (3)
F40.0469 (12)0.0888 (16)0.154 (2)0.0029 (11)0.0057 (13)0.0078 (15)
F50.0565 (14)0.0885 (19)0.300 (5)0.0078 (12)0.024 (2)0.077 (2)
F60.140 (3)0.256 (5)0.113 (2)0.112 (3)0.004 (2)0.057 (3)
B10.0457 (18)0.0520 (19)0.0471 (17)0.0114 (15)0.0071 (14)0.0157 (15)
B20.0445 (17)0.068 (2)0.0343 (15)0.0084 (16)0.0066 (13)0.0014 (15)
C1S0.174 (10)0.213 (12)0.089 (6)0.003 (10)0.020 (6)0.003 (7)
C2S0.064 (6)0.251 (15)0.038 (4)0.001 (7)0.003 (4)0.008 (6)
C3S0.092 (7)0.209 (14)0.072 (6)0.002 (9)0.006 (5)0.016 (8)
Geometric parameters (Å, º) top
O1—C1B1.228 (6)C9B—H9B10.9799
O1—B11.371 (4)C9B—H9B20.9800
O1—C1A1.598 (6)C9B—H9B30.9800
O2A—C2A1.471 (6)C10B—H1040.9800
O2A—B11.500 (5)C10B—H1050.9800
O3A—B21.358 (7)C10B—H1060.9799
O3A—C7A1.485 (12)C11—H1110.9801
O4A—B21.465 (7)C11—H1120.9799
O4A—C8A1.495 (11)C11—H1130.9800
O2B—B11.307 (5)C11—H1140.9801
O2B—C2B1.392 (6)C11—H1150.9799
O3B—B21.383 (4)C11—H1160.9800
O3B—C7B1.473 (6)C12—H1210.9802
O4B—B21.308 (5)C12—H1220.9799
O4B—C8B1.468 (6)C12—H1230.9800
C1A—C3A1.509 (8)C12—H1240.9800
C1A—C4A1.526 (9)C12—H1250.9798
C1A—C2A1.567 (7)C12—H1260.9801
C2A—C5A1.504 (8)C13—C141.348 (4)
C2A—C6A1.515 (8)C13—C151.499 (3)
C3A—H31A0.9800C13—B11.564 (5)
C3A—H32A0.9800C14—C211.489 (4)
C3A—H33A0.9801C14—B21.570 (4)
C4A—H41A0.9799C15—C161.386 (4)
C4A—H42A0.9800C15—C201.391 (4)
C4A—H43A0.9800C16—C171.389 (4)
C5A—H51A0.9800C16—H160.9500
C5A—H52A0.9801C17—C181.381 (5)
C5A—H53A0.9801C17—H170.9501
C6A—H61A0.9800C18—C191.371 (6)
C6A—H62A0.9799C18—C271.495 (5)
C6A—H63A0.9800C19—C201.384 (4)
C7A—C8A1.481 (18)C19—H190.9500
C7A—C111.499 (14)C20—H200.9500
C7A—C10A1.55 (2)C21—C221.386 (4)
C8A—C121.467 (12)C21—C261.398 (4)
C8A—C9A1.538 (19)C22—C231.383 (4)
C9A—H9A10.9800C22—H220.9500
C9A—H9A20.9800C23—C241.374 (5)
C9A—H9A30.9799C23—H230.9500
C10A—H1010.9802C24—C251.397 (4)
C10A—H1020.9800C24—C281.488 (5)
C10A—H1030.9800C25—C261.371 (4)
C1B—C2B1.379 (7)C25—H250.9500
C1B—C6B1.414 (9)C26—H260.9500
C2B—C3B1.374 (8)C27—F3B1.16 (2)
C3B—C4B1.377 (9)C27—F3A1.275 (6)
C3B—H3B0.9500C27—F2B1.33 (2)
C4B—C5B1.375 (9)C27—F1A1.333 (6)
C4B—H4B0.9500C27—F2A1.346 (8)
C5B—C6B1.384 (10)C27—F1B1.398 (16)
C5B—H5B0.9500C28—F51.288 (5)
C6B—H6B0.9501C28—F61.302 (5)
C7B—C111.486 (6)C28—F41.314 (4)
C7B—C9B1.515 (8)C1S—C3Si1.504 (17)
C7B—C8B1.564 (8)C1S—C3S1.504 (17)
C8B—C10B1.506 (9)C2S—C3S1.465 (18)
C8B—C121.527 (7)C2S—C2Sii1.56 (3)
C1B—O1—B1107.2 (3)C8B—C10B—H104110.3
B1—O1—C1A108.7 (3)C8B—C10B—H105109.9
C2A—O2A—B1110.6 (3)H104—C10B—H105109.5
B2—O3A—C7A105.9 (7)C8B—C10B—H106108.1
B2—O4A—C8A102.2 (6)H104—C10B—H106109.5
B1—O2B—C2B100.5 (3)H105—C10B—H106109.5
B2—O3B—C7B105.2 (3)C7A—C11—H111109.8
B2—O4B—C8B108.3 (3)C7A—C11—H112109.0
C3A—C1A—C4A113.7 (5)H111—C11—H112109.5
C3A—C1A—C2A114.0 (5)C7A—C11—H113109.6
C4A—C1A—C2A112.8 (5)H111—C11—H113109.5
C3A—C1A—O1104.1 (4)H112—C11—H113109.5
C4A—C1A—O1107.4 (5)C7B—C11—H114108.0
C2A—C1A—O1103.5 (4)C7B—C11—H115108.6
O2A—C2A—C5A109.3 (4)H114—C11—H115109.5
O2A—C2A—C6A105.7 (4)C7B—C11—H116111.8
C5A—C2A—C6A111.7 (5)H114—C11—H116109.5
O2A—C2A—C1A101.5 (4)H115—C11—H116109.5
C5A—C2A—C1A114.3 (5)C8A—C12—H121109.3
C6A—C2A—C1A113.3 (5)C8A—C12—H122109.6
C1A—C3A—H31A109.7H121—C12—H122109.5
C1A—C3A—H32A108.9C8A—C12—H123109.5
H31A—C3A—H32A109.5H121—C12—H123109.5
C1A—C3A—H33A109.9H122—C12—H123109.5
H31A—C3A—H33A109.4C8B—C12—H124109.9
H32A—C3A—H33A109.5C8B—C12—H125107.7
C1A—C4A—H41A109.7H124—C12—H125109.5
C1A—C4A—H42A109.9C8B—C12—H126110.8
H41A—C4A—H42A109.5H124—C12—H126109.5
C1A—C4A—H43A108.7H125—C12—H126109.5
H41A—C4A—H43A109.5C14—C13—C15122.2 (3)
H42A—C4A—H43A109.5C14—C13—B1124.0 (2)
C2A—C5A—H51A109.5C15—C13—B1113.6 (2)
C2A—C5A—H52A109.0C13—C14—C21122.5 (2)
H51A—C5A—H52A109.5C13—C14—B2117.5 (3)
C2A—C5A—H53A109.9C21—C14—B2119.9 (2)
H51A—C5A—H53A109.5C16—C15—C20119.7 (3)
H52A—C5A—H53A109.5C16—C15—C13120.0 (2)
C2A—C6A—H61A109.5C20—C15—C13120.3 (3)
C2A—C6A—H62A109.3C15—C16—C17119.6 (3)
H61A—C6A—H62A109.5C15—C16—H16120.3
C2A—C6A—H63A109.7C17—C16—H16120.0
H61A—C6A—H63A109.5C18—C17—C16120.0 (3)
H62A—C6A—H63A109.5C18—C17—H17120.1
C8A—C7A—O3A105.0 (8)C16—C17—H17119.8
C8A—C7A—C11120.8 (11)C19—C18—C17120.6 (3)
O3A—C7A—C11107.1 (9)C19—C18—C27119.3 (4)
C8A—C7A—C10A113.1 (13)C17—C18—C27120.2 (4)
O3A—C7A—C10A103.0 (11)C18—C19—C20119.8 (3)
C11—C7A—C10A106.3 (9)C18—C19—H19120.3
C12—C8A—C7A117.4 (10)C20—C19—H19119.9
C12—C8A—O4A105.2 (8)C19—C20—C15120.2 (3)
C7A—C8A—O4A104.6 (8)C19—C20—H20119.6
C12—C8A—C9A107.9 (9)C15—C20—H20120.2
C7A—C8A—C9A114.2 (12)C22—C21—C26118.4 (3)
O4A—C8A—C9A106.5 (9)C22—C21—C14120.5 (3)
C8A—C9A—H9A1107.8C26—C21—C14121.1 (2)
C8A—C9A—H9A2110.9C23—C22—C21120.7 (3)
H9A1—C9A—H9A2109.5C23—C22—H22119.9
C8A—C9A—H9A3109.7C21—C22—H22119.3
H9A1—C9A—H9A3109.5C24—C23—C22120.5 (3)
H9A2—C9A—H9A3109.5C24—C23—H23119.7
C7A—C10A—H101106.5C22—C23—H23119.8
C7A—C10A—H102110.8C23—C24—C25119.3 (3)
H101—C10A—H102109.5C23—C24—C28120.8 (3)
C7A—C10A—H103111.1C25—C24—C28119.9 (3)
H101—C10A—H103109.5C26—C25—C24120.1 (3)
H102—C10A—H103109.5C26—C25—H25120.1
O1—C1B—C2B108.6 (5)C24—C25—H25119.8
O1—C1B—C6B128.1 (5)C25—C26—C21120.9 (3)
C2B—C1B—C6B123.3 (6)C25—C26—H26119.6
C3B—C2B—C1B121.4 (5)C21—C26—H26119.5
C3B—C2B—O2B128.9 (5)F3B—C27—F2B106.1 (16)
C1B—C2B—O2B109.6 (4)F3A—C27—F1A106.4 (6)
C2B—C3B—C4B116.6 (6)F3A—C27—F2A111.7 (6)
H61A—C3B—H63A98.3F1A—C27—F2A99.4 (4)
C2B—C3B—H3B121.2F3B—C27—F1B104.0 (16)
C4B—C3B—H3B122.2F2B—C27—F1B96.3 (10)
C5B—C4B—C3B121.7 (6)F3B—C27—C18122.8 (12)
C5B—C4B—H4B119.2F3A—C27—C18113.5 (4)
C3B—C4B—H4B119.1F2B—C27—C18116.1 (10)
C4B—C5B—C6B123.9 (7)F1A—C27—C18111.4 (4)
C4B—C5B—H5B117.6F2A—C27—C18113.4 (5)
C6B—C5B—H5B118.4F1B—C27—C18107.7 (7)
C5B—C6B—C1B113.0 (6)F5—C28—F6106.1 (4)
C5B—C6B—H6B123.9F5—C28—F4104.3 (3)
C1B—C6B—H6B123.1F6—C28—F4104.3 (4)
O3B—C7B—C11109.2 (4)F5—C28—C24114.0 (3)
O3B—C7B—C9B106.0 (4)F6—C28—C24112.7 (3)
C11—C7B—C9B110.7 (4)F4—C28—C24114.5 (3)
O3B—C7B—C8B101.8 (4)O2B—B1—O1113.7 (3)
C11—C7B—C8B115.7 (5)O1—B1—O2A108.2 (3)
C9B—C7B—C8B112.6 (5)O2B—B1—C13122.9 (3)
O4B—C8B—C10B105.7 (4)O1—B1—C13122.6 (3)
O4B—C8B—C12110.0 (4)O2A—B1—C13124.7 (3)
C10B—C8B—C12111.0 (4)O1—B1—C2B72.6 (2)
O4B—C8B—C7B100.6 (4)O4B—B2—O3A106.3 (4)
C10B—C8B—C7B113.7 (6)O4B—B2—O3B114.4 (3)
C12—C8B—C7B115.0 (5)O3A—B2—O4A113.5 (4)
C7B—C9B—H9B1109.4O4B—B2—C14121.3 (3)
H9A3—C9B—H9B1100.2O3A—B2—C14125.9 (4)
C7B—C9B—H9B2109.9O3B—B2—C14124.3 (3)
H9B1—C9B—H9B2109.5O4A—B2—C14120.5 (3)
C7B—C9B—H9B3109.1C3Si—C1S—C3S179.997 (5)
H9B1—C9B—H9B3109.5C3S—C2S—C2Sii116.0 (11)
H9B2—C9B—H9B3109.5C2S—C3S—C1S118.2 (9)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+2, z+1.
 

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