Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314619011799/bt4085sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2414314619011799/bt4085Isup2.hkl | |
Chemical Markup Language (CML) file https://doi.org/10.1107/S2414314619011799/bt4085Isup3.cml |
CCDC reference: 1949606
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean (C-C) = 0.004 Å
- R factor = 0.056
- wR factor = 0.141
- Data-to-parameter ratio = 49.8
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C2D --C3D . 11.0 s.u.
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00427 Ang. PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.323 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 9 Report
Alert level G PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 87 Note PLAT931_ALERT_5_G CIFcalcFCF Twin Law ( 0 0 1) Est.d BASF 0.49 Check PLAT931_ALERT_5_G CIFcalcFCF Twin Law ( 1 1-1) Est.d BASF 0.29 Check
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Data collection: X-AREA (Stoe & Cie, 1996); cell refinement: X-AREA (Stoe & Cie, 1996); data reduction: X-RED (Stoe & Cie, 1996); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL2018 (Sheldrick, 2015b).
C16H12 | Z = 4 |
Mr = 204.26 | F(000) = 432 |
Triclinic, P1 | Dx = 1.255 Mg m−3 |
a = 7.5009 (9) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 7.6819 (9) Å | Cell parameters from 2411 reflections |
c = 19.387 (3) Å | θ = 2.8–28.0° |
α = 99.733 (11)° | µ = 0.07 mm−1 |
β = 100.641 (11)° | T = 193 K |
γ = 90.523 (9)° | Plate, colourless |
V = 1081.2 (2) Å3 | 0.22 × 0.15 × 0.04 mm |
Stoe IPDS 2T diffractometer | 7500 reflections with I > 2σ(I) |
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus | θmax = 28.4°, θmin = 2.7° |
Detector resolution: 6.67 pixels mm-1 | h = −9→9 |
rotation method scans | k = −10→10 |
14443 measured reflections | l = −25→25 |
14443 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.056 | H-atom parameters constrained |
wR(F2) = 0.141 | w = 1/[σ2(Fo2) + (0.0513P)2 + 0.1143P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
14443 reflections | Δρmax = 0.29 e Å−3 |
290 parameters | Δρmin = −0.21 e Å−3 |
0 restraints |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component twin. BASF 0.40850 Twin law for transforming hkl(1) to hkl(2): -1.00006 0.00023 0.00003 0.00016 -1.00020 0.00001 0.95946 0.87001 1.00038 Hydrogen atoms attached to carbons were placed at calculated positions and were refined in the riding-model approximation with isotropic displacement parameters set to 1.2 Ueq(C). |
x | y | z | Uiso*/Ueq | ||
C1A | 0.6265 (4) | 0.1349 (3) | 0.58366 (16) | 0.0420 (7) | |
H1A | 0.570270 | 0.239199 | 0.607100 | 0.050* | |
H1B | 0.758394 | 0.160278 | 0.588948 | 0.050* | |
C2A | 0.5377 (3) | 0.0821 (3) | 0.50682 (15) | 0.0379 (7) | |
C3A | 0.5094 (3) | 0.1575 (3) | 0.44194 (16) | 0.0371 (7) | |
C4A | 0.5622 (3) | 0.3197 (3) | 0.42737 (17) | 0.0424 (7) | |
H4A | 0.627703 | 0.406985 | 0.464147 | 0.051* | |
C5A | 0.5171 (4) | 0.3509 (4) | 0.35798 (18) | 0.0463 (8) | |
H5A | 0.553328 | 0.460341 | 0.347082 | 0.056* | |
C6A | 0.4206 (4) | 0.2254 (4) | 0.30472 (18) | 0.0475 (8) | |
H6A | 0.390593 | 0.250000 | 0.257642 | 0.057* | |
C7A | 0.3663 (4) | 0.0633 (4) | 0.31857 (17) | 0.0461 (8) | |
H7A | 0.299603 | −0.022537 | 0.281531 | 0.055* | |
C8A | 0.4111 (3) | 0.0299 (3) | 0.38696 (16) | 0.0396 (7) | |
C1B | 0.9607 (4) | 0.6291 (3) | 0.58564 (17) | 0.0485 (8) | |
H1C | 0.834972 | 0.652170 | 0.592501 | 0.058* | |
H1D | 1.040849 | 0.733646 | 0.609137 | 0.058* | |
C2B | 0.9702 (4) | 0.5806 (3) | 0.50825 (17) | 0.0428 (7) | |
C3B | 0.9306 (3) | 0.6610 (3) | 0.44363 (17) | 0.0416 (7) | |
C4B | 0.8648 (4) | 0.8222 (3) | 0.43136 (18) | 0.0472 (8) | |
H4B | 0.837765 | 0.907055 | 0.469307 | 0.057* | |
C5B | 0.8391 (4) | 0.8579 (4) | 0.36300 (19) | 0.0512 (8) | |
H5B | 0.792298 | 0.967956 | 0.353938 | 0.061* | |
C6B | 0.8799 (4) | 0.7372 (4) | 0.30744 (19) | 0.0523 (8) | |
H6B | 0.862114 | 0.765677 | 0.260901 | 0.063* | |
C7B | 0.9472 (4) | 0.5735 (4) | 0.3191 (2) | 0.0537 (9) | |
H7B | 0.974921 | 0.489898 | 0.280873 | 0.064* | |
C8B | 0.9724 (3) | 0.5359 (3) | 0.38743 (18) | 0.0439 (7) | |
C1C | 0.6484 (4) | 0.4528 (4) | 0.08155 (17) | 0.0491 (8) | |
H1E | 0.760177 | 0.527069 | 0.102405 | 0.059* | |
H1F | 0.670975 | 0.328768 | 0.087230 | 0.059* | |
C2C | 0.5827 (3) | 0.4677 (3) | 0.00581 (17) | 0.0422 (7) | |
C3C | 0.6498 (4) | 0.4309 (3) | −0.06130 (17) | 0.0422 (7) | |
C4C | 0.8104 (4) | 0.3624 (3) | −0.07899 (18) | 0.0506 (8) | |
H4C | 0.903217 | 0.330126 | −0.043541 | 0.061* | |
C5C | 0.8316 (4) | 0.3425 (3) | −0.14959 (19) | 0.0530 (8) | |
H5C | 0.939557 | 0.295384 | −0.162728 | 0.064* | |
C6C | 0.6969 (4) | 0.3906 (4) | −0.20061 (19) | 0.0537 (8) | |
H6C | 0.713696 | 0.377195 | −0.248581 | 0.064* | |
C7C | 0.5370 (4) | 0.4585 (4) | −0.18306 (19) | 0.0512 (8) | |
H7C | 0.445029 | 0.491165 | −0.218706 | 0.061* | |
C8C | 0.5134 (4) | 0.4776 (3) | −0.11433 (17) | 0.0429 (7) | |
C1D | 0.1447 (4) | 0.1273 (4) | 0.08064 (18) | 0.0545 (8) | |
H1G | 0.168542 | 0.255730 | 0.083898 | 0.065* | |
H1H | 0.255170 | 0.074407 | 0.103547 | 0.065* | |
C2D | 0.0818 (4) | 0.0383 (3) | 0.00570 (18) | 0.0461 (8) | |
C3D | 0.1529 (4) | 0.0084 (3) | −0.06117 (18) | 0.0451 (7) | |
C4D | 0.3153 (4) | 0.0594 (3) | −0.07869 (19) | 0.0525 (8) | |
H4D | 0.406367 | 0.127811 | −0.043834 | 0.063* | |
C5D | 0.3409 (4) | 0.0080 (4) | −0.1484 (2) | 0.0555 (8) | |
H5D | 0.450338 | 0.041999 | −0.161536 | 0.067* | |
C6D | 0.2082 (5) | −0.0922 (4) | −0.1985 (2) | 0.0569 (9) | |
H6D | 0.227975 | −0.128483 | −0.245749 | 0.068* | |
C7D | 0.0464 (4) | −0.1404 (4) | −0.18077 (19) | 0.0538 (8) | |
H7D | −0.044961 | −0.208078 | −0.215738 | 0.065* | |
C8D | 0.0193 (4) | −0.0903 (3) | −0.11304 (19) | 0.0467 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1A | 0.0377 (15) | 0.0378 (14) | 0.0459 (19) | −0.0018 (11) | 0.0034 (13) | −0.0003 (12) |
C2A | 0.0280 (14) | 0.0375 (14) | 0.046 (2) | 0.0033 (11) | 0.0065 (13) | 0.0017 (13) |
C3A | 0.0260 (13) | 0.0400 (14) | 0.045 (2) | 0.0029 (10) | 0.0086 (13) | 0.0063 (13) |
C4A | 0.0326 (14) | 0.0404 (15) | 0.052 (2) | −0.0012 (11) | 0.0064 (14) | 0.0024 (14) |
C5A | 0.0391 (16) | 0.0437 (16) | 0.059 (2) | 0.0007 (12) | 0.0120 (15) | 0.0131 (15) |
C6A | 0.0438 (17) | 0.0529 (17) | 0.046 (2) | 0.0044 (13) | 0.0081 (15) | 0.0107 (15) |
C7A | 0.0433 (17) | 0.0443 (16) | 0.047 (2) | 0.0017 (12) | 0.0047 (15) | 0.0003 (14) |
C8A | 0.0309 (14) | 0.0378 (14) | 0.050 (2) | 0.0030 (11) | 0.0107 (14) | 0.0028 (13) |
C1B | 0.0444 (17) | 0.0417 (15) | 0.058 (2) | 0.0015 (12) | 0.0159 (15) | −0.0037 (13) |
C2B | 0.0300 (13) | 0.0409 (14) | 0.055 (2) | −0.0026 (10) | 0.0113 (13) | −0.0038 (14) |
C3B | 0.0285 (14) | 0.0421 (15) | 0.054 (2) | −0.0032 (11) | 0.0119 (14) | 0.0043 (14) |
C4B | 0.0367 (15) | 0.0449 (16) | 0.060 (2) | 0.0036 (12) | 0.0139 (15) | 0.0048 (15) |
C5B | 0.0392 (16) | 0.0478 (17) | 0.068 (3) | 0.0023 (12) | 0.0127 (16) | 0.0111 (16) |
C6B | 0.0483 (18) | 0.0549 (18) | 0.055 (2) | −0.0045 (14) | 0.0114 (16) | 0.0123 (16) |
C7B | 0.0486 (18) | 0.0484 (18) | 0.062 (3) | −0.0057 (14) | 0.0153 (17) | −0.0023 (16) |
C8B | 0.0325 (14) | 0.0396 (15) | 0.058 (2) | −0.0045 (11) | 0.0101 (14) | 0.0017 (14) |
C1C | 0.0473 (17) | 0.0473 (16) | 0.051 (2) | 0.0010 (13) | −0.0026 (15) | 0.0165 (14) |
C2C | 0.0426 (15) | 0.0292 (13) | 0.051 (2) | −0.0031 (11) | −0.0029 (15) | 0.0103 (13) |
C3C | 0.0506 (17) | 0.0307 (14) | 0.046 (2) | −0.0035 (12) | 0.0108 (15) | 0.0083 (13) |
C4C | 0.0574 (19) | 0.0395 (15) | 0.055 (2) | 0.0042 (13) | 0.0067 (17) | 0.0138 (15) |
C5C | 0.057 (2) | 0.0428 (16) | 0.060 (2) | 0.0033 (13) | 0.0187 (18) | 0.0043 (15) |
C6C | 0.066 (2) | 0.0473 (17) | 0.048 (2) | −0.0080 (15) | 0.0156 (18) | 0.0038 (15) |
C7C | 0.0547 (19) | 0.0494 (17) | 0.047 (2) | −0.0093 (14) | 0.0039 (16) | 0.0083 (15) |
C8C | 0.0464 (17) | 0.0334 (14) | 0.047 (2) | −0.0053 (12) | 0.0060 (15) | 0.0067 (13) |
C1D | 0.0495 (18) | 0.0459 (16) | 0.062 (2) | −0.0013 (13) | −0.0032 (16) | 0.0057 (15) |
C2D | 0.0440 (16) | 0.0286 (14) | 0.059 (2) | 0.0023 (11) | −0.0074 (16) | 0.0065 (14) |
C3D | 0.0525 (18) | 0.0321 (14) | 0.053 (2) | 0.0110 (12) | 0.0115 (16) | 0.0130 (13) |
C4D | 0.0554 (19) | 0.0352 (15) | 0.063 (3) | −0.0011 (13) | 0.0002 (17) | 0.0086 (15) |
C5D | 0.055 (2) | 0.0489 (17) | 0.069 (3) | 0.0053 (14) | 0.0181 (18) | 0.0218 (17) |
C6D | 0.068 (2) | 0.0544 (18) | 0.051 (2) | 0.0175 (16) | 0.0114 (19) | 0.0142 (16) |
C7D | 0.0508 (19) | 0.0484 (17) | 0.058 (2) | 0.0094 (14) | −0.0006 (17) | 0.0090 (16) |
C8D | 0.0456 (17) | 0.0354 (15) | 0.058 (2) | 0.0071 (12) | 0.0029 (16) | 0.0117 (14) |
C1A—C2A | 1.500 (4) | C1C—C2C | 1.484 (4) |
C1A—C8Ai | 1.518 (4) | C1C—C8Ciii | 1.531 (4) |
C1A—H1A | 0.9900 | C1C—H1E | 0.9900 |
C1A—H1B | 0.9900 | C1C—H1F | 0.9900 |
C2A—C2Ai | 1.341 (4) | C2C—C2Ciii | 1.335 (5) |
C2A—C3A | 1.453 (4) | C2C—C3C | 1.465 (4) |
C3A—C4A | 1.393 (3) | C3C—C4C | 1.396 (4) |
C3A—C8A | 1.408 (4) | C3C—C8C | 1.406 (4) |
C4A—C5A | 1.387 (4) | C4C—C5C | 1.390 (4) |
C4A—H4A | 0.9500 | C4C—H4C | 0.9500 |
C5A—C6A | 1.376 (4) | C5C—C6C | 1.377 (4) |
C5A—H5A | 0.9500 | C5C—H5C | 0.9500 |
C6A—C7A | 1.390 (4) | C6C—C7C | 1.388 (4) |
C6A—H6A | 0.9500 | C6C—H6C | 0.9500 |
C7A—C8A | 1.374 (4) | C7C—C8C | 1.360 (4) |
C7A—H7A | 0.9500 | C7C—H7C | 0.9500 |
C1B—C2B | 1.499 (4) | C1D—C2D | 1.485 (4) |
C1B—C8Bii | 1.506 (4) | C1D—C8Div | 1.526 (4) |
C1B—H1C | 0.9900 | C1D—H1G | 0.9900 |
C1B—H1D | 0.9900 | C1D—H1H | 0.9900 |
C2B—C2Bii | 1.329 (5) | C2D—C2Div | 1.321 (5) |
C2B—C3B | 1.472 (4) | C2D—C3D | 1.475 (4) |
C3B—C4B | 1.379 (4) | C3D—C4D | 1.393 (4) |
C3B—C8B | 1.410 (4) | C3D—C8D | 1.395 (4) |
C4B—C5B | 1.378 (4) | C4D—C5D | 1.392 (4) |
C4B—H4B | 0.9500 | C4D—H4D | 0.9500 |
C5B—C6B | 1.379 (4) | C5D—C6D | 1.380 (4) |
C5B—H5B | 0.9500 | C5D—H5D | 0.9500 |
C6B—C7B | 1.397 (4) | C6D—C7D | 1.385 (4) |
C6B—H6B | 0.9500 | C6D—H6D | 0.9500 |
C7B—C8B | 1.384 (4) | C7D—C8D | 1.357 (4) |
C7B—H7B | 0.9500 | C7D—H7D | 0.9500 |
C2A—C1A—C8Ai | 101.2 (2) | C2C—C1C—C8Ciii | 100.7 (2) |
C2A—C1A—H1A | 111.5 | C2C—C1C—H1E | 111.6 |
C8Ai—C1A—H1A | 111.5 | C8Ciii—C1C—H1E | 111.6 |
C2A—C1A—H1B | 111.5 | C2C—C1C—H1F | 111.6 |
C8Ai—C1A—H1B | 111.5 | C8Ciii—C1C—H1F | 111.6 |
H1A—C1A—H1B | 109.3 | H1E—C1C—H1F | 109.4 |
C2Ai—C2A—C3A | 109.8 (3) | C2Ciii—C2C—C3C | 109.6 (3) |
C2Ai—C2A—C1A | 111.8 (3) | C2Ciii—C2C—C1C | 113.0 (4) |
C3A—C2A—C1A | 138.4 (2) | C3C—C2C—C1C | 137.4 (2) |
C4A—C3A—C8A | 120.1 (3) | C4C—C3C—C8C | 120.1 (3) |
C4A—C3A—C2A | 132.5 (3) | C4C—C3C—C2C | 133.1 (3) |
C8A—C3A—C2A | 107.5 (2) | C8C—C3C—C2C | 106.8 (2) |
C5A—C4A—C3A | 118.5 (3) | C5C—C4C—C3C | 118.6 (3) |
C5A—C4A—H4A | 120.7 | C5C—C4C—H4C | 120.7 |
C3A—C4A—H4A | 120.7 | C3C—C4C—H4C | 120.7 |
C6A—C5A—C4A | 120.9 (3) | C6C—C5C—C4C | 120.4 (3) |
C6A—C5A—H5A | 119.6 | C6C—C5C—H5C | 119.8 |
C4A—C5A—H5A | 119.6 | C4C—C5C—H5C | 119.8 |
C5A—C6A—C7A | 121.2 (3) | C5C—C6C—C7C | 121.1 (3) |
C5A—C6A—H6A | 119.4 | C5C—C6C—H6C | 119.5 |
C7A—C6A—H6A | 119.4 | C7C—C6C—H6C | 119.5 |
C8A—C7A—C6A | 118.6 (3) | C8C—C7C—C6C | 119.3 (3) |
C8A—C7A—H7A | 120.7 | C8C—C7C—H7C | 120.3 |
C6A—C7A—H7A | 120.7 | C6C—C7C—H7C | 120.3 |
C7A—C8A—C3A | 120.7 (3) | C7C—C8C—C3C | 120.5 (3) |
C7A—C8A—C1Ai | 129.7 (3) | C7C—C8C—C1Ciii | 129.5 (3) |
C3A—C8A—C1Ai | 109.6 (3) | C3C—C8C—C1Ciii | 109.9 (3) |
C2B—C1B—C8Bii | 101.0 (2) | C2D—C1D—C8Div | 100.7 (2) |
C2B—C1B—H1C | 111.6 | C2D—C1D—H1G | 111.6 |
C8Bii—C1B—H1C | 111.6 | C8Div—C1D—H1G | 111.6 |
C2B—C1B—H1D | 111.6 | C2D—C1D—H1H | 111.6 |
C8Bii—C1B—H1D | 111.6 | C8Div—C1D—H1H | 111.6 |
H1C—C1B—H1D | 109.4 | H1G—C1D—H1H | 109.4 |
C2Bii—C2B—C3B | 109.3 (4) | C2Div—C2D—C3D | 109.2 (4) |
C2Bii—C2B—C1B | 112.7 (4) | C2Div—C2D—C1D | 113.2 (4) |
C3B—C2B—C1B | 138.0 (2) | C3D—C2D—C1D | 137.5 (2) |
C4B—C3B—C8B | 120.6 (3) | C4D—C3D—C8D | 120.2 (3) |
C4B—C3B—C2B | 132.7 (3) | C4D—C3D—C2D | 132.9 (3) |
C8B—C3B—C2B | 106.7 (2) | C8D—C3D—C2D | 106.9 (3) |
C5B—C4B—C3B | 118.7 (3) | C5D—C4D—C3D | 118.5 (3) |
C5B—C4B—H4B | 120.7 | C5D—C4D—H4D | 120.8 |
C3B—C4B—H4B | 120.7 | C3D—C4D—H4D | 120.8 |
C4B—C5B—C6B | 121.5 (3) | C6D—C5D—C4D | 120.3 (3) |
C4B—C5B—H5B | 119.3 | C6D—C5D—H5D | 119.8 |
C6B—C5B—H5B | 119.3 | C4D—C5D—H5D | 119.8 |
C5B—C6B—C7B | 120.5 (3) | C5D—C6D—C7D | 120.7 (3) |
C5B—C6B—H6B | 119.7 | C5D—C6D—H6D | 119.6 |
C7B—C6B—H6B | 119.7 | C7D—C6D—H6D | 119.6 |
C8B—C7B—C6B | 118.5 (3) | C8D—C7D—C6D | 119.6 (3) |
C8B—C7B—H7B | 120.7 | C8D—C7D—H7D | 120.2 |
C6B—C7B—H7B | 120.7 | C6D—C7D—H7D | 120.2 |
C7B—C8B—C3B | 120.2 (3) | C7D—C8D—C3D | 120.7 (3) |
C7B—C8B—C1Bii | 129.5 (3) | C7D—C8D—C1Div | 129.4 (3) |
C3B—C8B—C1Bii | 110.3 (3) | C3D—C8D—C1Div | 109.9 (3) |
C8Ai—C1A—C2A—C2Ai | −0.1 (3) | C8Ciii—C1C—C2C—C2Ciii | 0.0 (4) |
C8Ai—C1A—C2A—C3A | −179.9 (3) | C8Ciii—C1C—C2C—C3C | −180.0 (3) |
C2Ai—C2A—C3A—C4A | −178.8 (3) | C2Ciii—C2C—C3C—C4C | −179.4 (3) |
C1A—C2A—C3A—C4A | 1.0 (5) | C1C—C2C—C3C—C4C | 0.6 (5) |
C2Ai—C2A—C3A—C8A | 0.1 (3) | C2Ciii—C2C—C3C—C8C | 0.0 (3) |
C1A—C2A—C3A—C8A | 179.9 (3) | C1C—C2C—C3C—C8C | −180.0 (3) |
C8A—C3A—C4A—C5A | −0.5 (4) | C8C—C3C—C4C—C5C | 0.2 (4) |
C2A—C3A—C4A—C5A | 178.3 (3) | C2C—C3C—C4C—C5C | 179.5 (3) |
C3A—C4A—C5A—C6A | 0.7 (4) | C3C—C4C—C5C—C6C | 0.4 (4) |
C4A—C5A—C6A—C7A | −0.4 (4) | C4C—C5C—C6C—C7C | −0.5 (4) |
C5A—C6A—C7A—C8A | −0.1 (4) | C5C—C6C—C7C—C8C | 0.0 (4) |
C6A—C7A—C8A—C3A | 0.3 (4) | C6C—C7C—C8C—C3C | 0.6 (4) |
C6A—C7A—C8A—C1Ai | −178.5 (2) | C6C—C7C—C8C—C1Ciii | −179.6 (2) |
C4A—C3A—C8A—C7A | 0.0 (4) | C4C—C3C—C8C—C7C | −0.7 (4) |
C2A—C3A—C8A—C7A | −179.1 (2) | C2C—C3C—C8C—C7C | 179.8 (2) |
C4A—C3A—C8A—C1Ai | 179.0 (2) | C4C—C3C—C8C—C1Ciii | 179.5 (2) |
C2A—C3A—C8A—C1Ai | −0.1 (3) | C2C—C3C—C8C—C1Ciii | 0.0 (3) |
C8Bii—C1B—C2B—C2Bii | 0.2 (4) | C8Div—C1D—C2D—C2Div | −0.7 (4) |
C8Bii—C1B—C2B—C3B | 179.7 (3) | C8Div—C1D—C2D—C3D | −179.7 (3) |
C2Bii—C2B—C3B—C4B | 179.1 (3) | C2Div—C2D—C3D—C4D | 179.8 (3) |
C1B—C2B—C3B—C4B | −0.4 (5) | C1D—C2D—C3D—C4D | −1.2 (5) |
C2Bii—C2B—C3B—C8B | −0.4 (4) | C2Div—C2D—C3D—C8D | 0.4 (4) |
C1B—C2B—C3B—C8B | −179.9 (3) | C1D—C2D—C3D—C8D | 179.4 (3) |
C8B—C3B—C4B—C5B | 0.6 (4) | C8D—C3D—C4D—C5D | −0.8 (4) |
C2B—C3B—C4B—C5B | −178.9 (3) | C2D—C3D—C4D—C5D | 179.9 (3) |
C3B—C4B—C5B—C6B | −0.9 (4) | C3D—C4D—C5D—C6D | −0.4 (4) |
C4B—C5B—C6B—C7B | 0.7 (4) | C4D—C5D—C6D—C7D | 1.2 (4) |
C5B—C6B—C7B—C8B | −0.3 (4) | C5D—C6D—C7D—C8D | −0.8 (4) |
C6B—C7B—C8B—C3B | 0.0 (4) | C6D—C7D—C8D—C3D | −0.3 (4) |
C6B—C7B—C8B—C1Bii | 178.9 (3) | C6D—C7D—C8D—C1Div | −179.6 (3) |
C4B—C3B—C8B—C7B | −0.2 (4) | C4D—C3D—C8D—C7D | 1.1 (4) |
C2B—C3B—C8B—C7B | 179.4 (2) | C2D—C3D—C8D—C7D | −179.4 (2) |
C4B—C3B—C8B—C1Bii | −179.3 (2) | C4D—C3D—C8D—C1Div | −179.5 (2) |
C2B—C3B—C8B—C1Bii | 0.3 (3) | C2D—C3D—C8D—C1Div | 0.0 (3) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y+1, −z; (iv) −x, −y, −z. |