The asymmetric unit of the crystal structure of the title compound, C
40H
26O
4·2C
8H
10OS·CHCl
3, consists of one molecule of (
R,
R)-3′,3′′-bisBINOL [(
R,
R)-1,1′:3′,3′′:1,1-quater-2-naphthol], two molecules of methyl 2-methylphenyl (
R)-sulfoxide and one molecule of chloroform. The central feature of the structure is the two sets of O—H
O
H—O hydrogen bonds, linking pairs of hydroxy groups of (
R,
R)-3′,3′′-bisBINOL
via the sulfoxide O atoms and thus forming an 18-membered pseudo-macrocycle involving one bisBINOL and two sulfoxide molecules. The chloroform molecule is linked to one of the hydroxy O atoms of the bisBINOL
via a C—H
O interaction.
Supporting information
CCDC reference: 238798
Key indicators
- Single-crystal X-ray study
- T = 93 K
- Mean (C-C) = 0.003 Å
- R factor = 0.033
- wR factor = 0.088
- Data-to-parameter ratio = 17.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.80 mm
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C8 H10 O S
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4
C H Cl3
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.50
From the CIF: _reflns_number_total 11046
Count of symmetry unique reflns 6130
Completeness (_total/calc) 180.20%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 4916
Fraction of Friedel pairs measured 0.802
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku Corporation, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Crystal data top
C40H26O4·2C8H10OS·CHCl3 | F(000) = 2080 |
Mr = 998.42 | Dx = 1.366 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 41152 reflections |
a = 13.8789 (15) Å | θ = 3.1–27.5° |
b = 15.410 (2) Å | µ = 0.33 mm−1 |
c = 22.705 (2) Å | T = 93 K |
V = 4856.0 (10) Å3 | Block, yellow |
Z = 4 | 0.8 × 0.8 × 0.6 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 10476 reflections with I > 2σ(I) |
ω scans | Rint = 0.040 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995). | θmax = 27.5°, θmin = 3° |
Tmin = 0.779, Tmax = 0.828 | h = −15→18 |
40838 measured reflections | k = −19→19 |
11046 independent reflections | l = −29→28 |
Refinement top
Refinement on F2 | w = 1/[σ2(Fo2) + (0.03P)2 + 3.7498P] where P = (Fo2 + 2Fc2)/3 |
Least-squares matrix: full | (Δ/σ)max = 0.007 |
R[F2 > 2σ(F2)] = 0.033 | Δρmax = 0.27 e Å−3 |
wR(F2) = 0.088 | Δρmin = −0.37 e Å−3 |
S = 1.05 | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
11046 reflections | Extinction coefficient: 0.00146 (18) |
641 parameters | Absolute structure: Flack (1983), 4963 Friedel pairs |
0 restraints | Absolute structure parameter: −0.01 (4) |
H atoms treated by a mixture of independent and constrained refinement | |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cl1 | 0.76606 (4) | 0.59308 (4) | −0.08901 (3) | 0.03354 (12) | |
Cl2 | 0.87539 (4) | 0.48607 (5) | −0.16979 (3) | 0.04138 (15) | |
Cl3 | 0.66691 (4) | 0.47732 (4) | −0.16851 (3) | 0.03682 (14) | |
S2 | 0.66926 (4) | 0.19513 (4) | 0.24223 (2) | 0.02850 (12) | |
S1 | 0.91769 (4) | 0.15684 (3) | −0.08317 (2) | 0.02370 (11) | |
O1 | 0.71990 (11) | 0.32386 (10) | −0.04027 (6) | 0.0236 (3) | |
H1 | 0.768 (3) | 0.293 (2) | −0.0289 (14) | 0.056 (10)* | |
O2 | 0.75189 (10) | 0.24517 (10) | 0.10786 (7) | 0.0232 (3) | |
H2 | 0.760 (2) | 0.2003 (18) | 0.1284 (12) | 0.031 (7)* | |
O3 | 0.85372 (11) | 0.06919 (9) | 0.05650 (6) | 0.0218 (3) | |
H3 | 0.8564 (19) | 0.1166 (17) | 0.0381 (12) | 0.026 (7)* | |
O4 | 0.68286 (11) | −0.02080 (10) | 0.13120 (7) | 0.0256 (3) | |
H4 | 0.712 (2) | 0.023 (2) | 0.1480 (13) | 0.040 (8)* | |
O6 | 0.71915 (12) | 0.13309 (10) | 0.20096 (7) | 0.0287 (3) | |
O5 | 0.84929 (10) | 0.18993 (10) | −0.03659 (6) | 0.0232 (3) | |
C16 | 1.10223 (14) | 0.37986 (13) | 0.02766 (9) | 0.0208 (4) | |
H12 | 1.1613 | 0.3515 | 0.0365 | 0.025* | |
C19 | 0.93000 (15) | 0.46618 (12) | 0.00364 (9) | 0.0205 (4) | |
H15 | 0.8723 | 0.4974 | −0.0039 | 0.025* | |
C18 | 1.01517 (16) | 0.49573 (14) | −0.01913 (10) | 0.0250 (4) | |
H14 | 1.0154 | 0.5457 | −0.0436 | 0.03* | |
C17 | 1.10242 (15) | 0.45300 (13) | −0.00673 (10) | 0.0236 (4) | |
H13 | 1.1613 | 0.4748 | −0.0221 | 0.028* | |
C20 | 0.92647 (14) | 0.38986 (12) | 0.03829 (8) | 0.0171 (4) | |
C15 | 1.01467 (14) | 0.34637 (13) | 0.05005 (8) | 0.0177 (4) | |
C14 | 1.01163 (14) | 0.26826 (12) | 0.08288 (9) | 0.0171 (4) | |
H11 | 1.0703 | 0.2394 | 0.0919 | 0.02* | |
C13 | 0.92695 (14) | 0.23328 (12) | 0.10183 (8) | 0.0161 (3) | |
C12 | 0.83873 (13) | 0.27759 (12) | 0.09004 (8) | 0.0171 (4) | |
C11 | 0.83799 (14) | 0.35563 (12) | 0.06029 (8) | 0.0174 (4) | |
C23 | 0.92672 (13) | 0.15116 (13) | 0.13659 (8) | 0.0175 (4) | |
C22 | 0.88899 (14) | 0.07296 (13) | 0.11214 (9) | 0.0181 (4) | |
C21 | 0.88716 (14) | −0.00289 (13) | 0.14483 (8) | 0.0188 (4) | |
C30 | 0.92327 (14) | −0.00206 (13) | 0.20406 (9) | 0.0195 (4) | |
C25 | 0.96120 (14) | 0.07575 (13) | 0.22815 (9) | 0.0196 (4) | |
C24 | 0.96269 (14) | 0.15102 (13) | 0.19265 (9) | 0.0189 (4) | |
H16 | 0.9894 | 0.203 | 0.2082 | 0.023* | |
C26 | 0.99385 (14) | 0.07689 (14) | 0.28750 (9) | 0.0226 (4) | |
H17 | 1.0199 | 0.1288 | 0.3035 | 0.027* | |
C27 | 0.98827 (16) | 0.00423 (15) | 0.32180 (10) | 0.0264 (4) | |
H18 | 1.0088 | 0.006 | 0.3617 | 0.032* | |
C28 | 0.95200 (16) | −0.07321 (15) | 0.29775 (10) | 0.0281 (5) | |
H19 | 0.9491 | −0.1238 | 0.3216 | 0.034* | |
C29 | 0.92074 (16) | −0.07697 (14) | 0.24047 (9) | 0.0243 (4) | |
H20 | 0.8972 | −0.1302 | 0.225 | 0.029* | |
C31 | 0.84259 (16) | −0.08173 (13) | 0.11912 (8) | 0.0217 (4) | |
C32 | 0.74329 (15) | −0.08477 (13) | 0.11257 (9) | 0.0230 (4) | |
C33 | 0.69741 (16) | −0.15657 (14) | 0.08630 (10) | 0.0269 (4) | |
H21 | 0.6295 | −0.1561 | 0.081 | 0.032* | |
C34 | 0.74970 (18) | −0.22689 (14) | 0.06837 (9) | 0.0293 (5) | |
H22 | 0.7177 | −0.2748 | 0.0507 | 0.035* | |
C35 | 0.85121 (17) | −0.22914 (13) | 0.07580 (9) | 0.0273 (5) | |
C40 | 0.89814 (16) | −0.15521 (14) | 0.10029 (9) | 0.0242 (4) | |
C39 | 1.00001 (17) | −0.15786 (15) | 0.10592 (10) | 0.0291 (5) | |
H26 | 1.033 | −0.1089 | 0.1214 | 0.035* | |
C38 | 1.05137 (18) | −0.22954 (16) | 0.08949 (12) | 0.0353 (5) | |
H25 | 1.1194 | −0.2298 | 0.0939 | 0.042* | |
C37 | 1.0044 (2) | −0.30330 (16) | 0.06599 (11) | 0.0367 (6) | |
H24 | 1.0406 | −0.353 | 0.0548 | 0.044* | |
C36 | 0.9068 (2) | −0.30230 (15) | 0.05950 (10) | 0.0339 (5) | |
H23 | 0.8753 | −0.3518 | 0.0437 | 0.041* | |
C7 | 0.64822 (17) | 0.60202 (15) | 0.16331 (11) | 0.0305 (5) | |
H8 | 0.6261 | 0.6463 | 0.1891 | 0.037* | |
C8 | 0.73139 (18) | 0.55454 (15) | 0.17738 (10) | 0.0302 (5) | |
H9 | 0.7656 | 0.5674 | 0.2126 | 0.036* | |
C9 | 0.76393 (15) | 0.48993 (14) | 0.14105 (9) | 0.0242 (4) | |
H10 | 0.8203 | 0.4584 | 0.1513 | 0.029* | |
C10 | 0.71398 (14) | 0.46983 (12) | 0.08828 (9) | 0.0195 (4) | |
C5 | 0.62956 (14) | 0.51794 (13) | 0.07400 (9) | 0.0207 (4) | |
C4 | 0.57816 (15) | 0.49745 (13) | 0.02183 (9) | 0.0223 (4) | |
H6 | 0.522 | 0.5295 | 0.0119 | 0.027* | |
C6 | 0.59910 (16) | 0.58473 (14) | 0.11271 (10) | 0.0262 (4) | |
H7 | 0.5436 | 0.618 | 0.1032 | 0.031* | |
C3 | 0.60847 (15) | 0.43230 (14) | −0.01405 (9) | 0.0218 (4) | |
H5 | 0.5729 | 0.4183 | −0.0485 | 0.026* | |
C2 | 0.69263 (14) | 0.38552 (12) | −0.00011 (9) | 0.0184 (4) | |
C1 | 0.74601 (14) | 0.40290 (12) | 0.04950 (8) | 0.0178 (4) | |
C57 | 0.77114 (17) | 0.49217 (15) | −0.12591 (10) | 0.0292 (5) | |
H47 | 0.773 (2) | 0.4482 (17) | −0.0964 (12) | 0.035* | |
C54 | 0.73992 (17) | 0.08022 (16) | 0.32340 (10) | 0.0320 (5) | |
H30 | 0.7725 | 0.0546 | 0.291 | 0.038* | |
C51 | 0.64497 (17) | 0.15689 (18) | 0.41738 (11) | 0.0361 (5) | |
H27 | 0.6137 | 0.1833 | 0.45 | 0.043* | |
C52 | 0.70371 (18) | 0.0857 (2) | 0.42662 (11) | 0.0424 (6) | |
H28 | 0.712 | 0.0637 | 0.4654 | 0.051* | |
C53 | 0.75072 (18) | 0.04616 (19) | 0.37987 (11) | 0.0398 (6) | |
H29 | 0.7898 | −0.0036 | 0.3863 | 0.048* | |
C50 | 0.63072 (16) | 0.19054 (15) | 0.36131 (10) | 0.0279 (5) | |
C49 | 0.68156 (16) | 0.15143 (15) | 0.31513 (9) | 0.0256 (4) | |
C55 | 0.56062 (17) | 0.26421 (16) | 0.35160 (11) | 0.0344 (5) | |
H32 | 0.531 | 0.2804 | 0.3892 | 0.052* | |
H33 | 0.5104 | 0.2457 | 0.324 | 0.052* | |
H31 | 0.595 | 0.3143 | 0.3353 | 0.052* | |
C56 | 0.7547 (2) | 0.28362 (18) | 0.25142 (12) | 0.0465 (7) | |
H35 | 0.8187 | 0.2599 | 0.2599 | 0.07* | |
H36 | 0.734 | 0.3206 | 0.2842 | 0.07* | |
H34 | 0.7573 | 0.318 | 0.2152 | 0.07* | |
C46 | 0.78717 (16) | 0.23424 (15) | −0.15804 (9) | 0.0257 (4) | |
C41 | 0.86415 (15) | 0.17762 (13) | −0.15361 (9) | 0.0220 (4) | |
C42 | 0.90022 (17) | 0.13387 (15) | −0.20290 (10) | 0.0293 (5) | |
C43 | 0.85786 (17) | 0.15253 (16) | −0.25703 (10) | 0.0301 (5) | |
H37 | 0.8815 | 0.1247 | −0.2914 | 0.036* | |
C44 | 0.78244 (17) | 0.21035 (14) | −0.26209 (9) | 0.0269 (4) | |
H38 | 0.7554 | 0.2224 | −0.2996 | 0.032* | |
C45 | 0.74636 (17) | 0.25067 (15) | −0.21256 (10) | 0.0289 (5) | |
H39 | 0.6936 | 0.2897 | −0.2158 | 0.035* | |
C47 | 0.9803 (2) | 0.0681 (2) | −0.19856 (13) | 0.0531 (8) | |
H42 | 0.9832 | 0.0342 | −0.235 | 0.08* | |
H43 | 0.9681 | 0.0293 | −0.1652 | 0.08* | |
H41 | 1.0418 | 0.0982 | −0.1926 | 0.08* | |
C48 | 1.01104 (16) | 0.23655 (18) | −0.08747 (11) | 0.0343 (5) | |
H45 | 0.9823 | 0.2942 | −0.0923 | 0.051* | |
H46 | 1.0526 | 0.2239 | −0.1213 | 0.051* | |
H44 | 1.0494 | 0.2352 | −0.0512 | 0.051* | |
H40 | 0.765 (2) | 0.2579 (18) | −0.1232 (13) | 0.039 (7)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cl1 | 0.0371 (3) | 0.0283 (3) | 0.0353 (3) | −0.0014 (2) | −0.0057 (2) | 0.0014 (2) |
Cl2 | 0.0292 (3) | 0.0483 (4) | 0.0467 (4) | −0.0031 (3) | 0.0078 (3) | 0.0003 (3) |
Cl3 | 0.0276 (3) | 0.0467 (3) | 0.0362 (3) | −0.0012 (3) | −0.0017 (2) | −0.0096 (3) |
S2 | 0.0315 (3) | 0.0281 (3) | 0.0260 (3) | 0.0033 (2) | 0.0052 (2) | 0.0039 (2) |
S1 | 0.0244 (2) | 0.0281 (2) | 0.0186 (2) | 0.0064 (2) | 0.00005 (19) | −0.0006 (2) |
O1 | 0.0224 (7) | 0.0266 (8) | 0.0217 (7) | 0.0054 (6) | −0.0035 (6) | −0.0066 (6) |
O2 | 0.0177 (7) | 0.0220 (7) | 0.0300 (8) | −0.0015 (6) | 0.0026 (6) | 0.0086 (6) |
O3 | 0.0297 (8) | 0.0192 (7) | 0.0166 (7) | −0.0031 (6) | −0.0026 (6) | 0.0036 (6) |
O4 | 0.0246 (8) | 0.0262 (8) | 0.0260 (7) | −0.0029 (6) | −0.0029 (6) | 0.0035 (6) |
O6 | 0.0345 (9) | 0.0279 (8) | 0.0237 (7) | 0.0008 (7) | 0.0055 (6) | 0.0004 (6) |
O5 | 0.0230 (7) | 0.0286 (7) | 0.0179 (7) | 0.0031 (6) | 0.0022 (5) | 0.0001 (6) |
C16 | 0.0178 (9) | 0.0225 (9) | 0.0220 (9) | −0.0013 (7) | 0.0006 (7) | −0.0014 (8) |
C19 | 0.0224 (10) | 0.0174 (9) | 0.0218 (9) | 0.0001 (8) | −0.0012 (8) | 0.0009 (8) |
C18 | 0.0288 (11) | 0.0204 (10) | 0.0259 (10) | −0.0044 (8) | −0.0025 (8) | 0.0070 (8) |
C17 | 0.0212 (10) | 0.0232 (10) | 0.0265 (10) | −0.0059 (8) | 0.0028 (8) | 0.0021 (8) |
C20 | 0.0199 (9) | 0.0147 (8) | 0.0166 (9) | −0.0024 (7) | 0.0009 (7) | −0.0023 (7) |
C15 | 0.0163 (9) | 0.0206 (9) | 0.0162 (8) | −0.0008 (7) | −0.0010 (7) | −0.0023 (8) |
C14 | 0.0177 (9) | 0.0142 (8) | 0.0192 (9) | 0.0006 (7) | −0.0007 (7) | −0.0027 (7) |
C13 | 0.0203 (9) | 0.0131 (8) | 0.0150 (8) | −0.0006 (7) | −0.0004 (7) | −0.0006 (7) |
C12 | 0.0160 (8) | 0.0171 (8) | 0.0183 (8) | −0.0011 (7) | 0.0006 (7) | 0.0003 (7) |
C11 | 0.0171 (9) | 0.0200 (9) | 0.0152 (8) | 0.0004 (7) | −0.0006 (7) | −0.0017 (7) |
C23 | 0.0160 (8) | 0.0182 (9) | 0.0184 (9) | 0.0015 (7) | 0.0021 (7) | 0.0020 (7) |
C22 | 0.0178 (9) | 0.0189 (9) | 0.0177 (9) | 0.0010 (7) | 0.0003 (7) | 0.0002 (7) |
C21 | 0.0202 (9) | 0.0185 (9) | 0.0177 (9) | 0.0000 (7) | −0.0006 (7) | 0.0001 (7) |
C30 | 0.0179 (9) | 0.0208 (9) | 0.0198 (9) | 0.0014 (7) | −0.0003 (7) | 0.0013 (7) |
C25 | 0.0166 (9) | 0.0222 (10) | 0.0199 (9) | 0.0024 (7) | −0.0013 (7) | 0.0007 (8) |
C24 | 0.0171 (9) | 0.0187 (9) | 0.0209 (9) | 0.0006 (7) | −0.0016 (7) | −0.0013 (7) |
C26 | 0.0209 (10) | 0.0268 (10) | 0.0200 (10) | 0.0006 (8) | −0.0019 (7) | 0.0002 (8) |
C27 | 0.0270 (10) | 0.0307 (11) | 0.0214 (10) | 0.0037 (9) | −0.0039 (8) | 0.0023 (9) |
C28 | 0.0299 (11) | 0.0306 (11) | 0.0238 (10) | 0.0034 (9) | −0.0023 (9) | 0.0107 (9) |
C29 | 0.0272 (10) | 0.0205 (9) | 0.0252 (10) | −0.0001 (8) | −0.0008 (8) | 0.0033 (8) |
C31 | 0.0292 (10) | 0.0196 (9) | 0.0163 (9) | −0.0041 (8) | −0.0009 (8) | 0.0040 (7) |
C32 | 0.0292 (11) | 0.0200 (9) | 0.0199 (9) | −0.0028 (8) | −0.0017 (8) | 0.0068 (8) |
C33 | 0.0305 (11) | 0.0277 (10) | 0.0224 (10) | −0.0080 (9) | −0.0063 (8) | 0.0066 (9) |
C34 | 0.0433 (14) | 0.0248 (10) | 0.0198 (10) | −0.0119 (10) | −0.0068 (9) | 0.0020 (8) |
C35 | 0.0408 (13) | 0.0192 (10) | 0.0218 (10) | −0.0060 (9) | −0.0007 (9) | 0.0029 (8) |
C40 | 0.0341 (11) | 0.0197 (9) | 0.0188 (9) | −0.0036 (9) | 0.0004 (8) | 0.0021 (8) |
C39 | 0.0337 (12) | 0.0206 (10) | 0.0329 (12) | −0.0019 (9) | 0.0029 (9) | −0.0023 (9) |
C38 | 0.0333 (12) | 0.0325 (12) | 0.0400 (13) | 0.0014 (10) | 0.0039 (10) | −0.0037 (11) |
C37 | 0.0501 (16) | 0.0230 (11) | 0.0370 (13) | 0.0022 (11) | 0.0043 (11) | −0.0050 (10) |
C36 | 0.0547 (15) | 0.0184 (10) | 0.0285 (11) | −0.0049 (10) | −0.0019 (11) | −0.0019 (9) |
C7 | 0.0297 (12) | 0.0282 (11) | 0.0336 (12) | 0.0036 (9) | 0.0031 (9) | −0.0121 (9) |
C8 | 0.0298 (11) | 0.0337 (12) | 0.0271 (11) | 0.0014 (10) | −0.0043 (9) | −0.0085 (9) |
C9 | 0.0222 (10) | 0.0275 (10) | 0.0229 (10) | 0.0016 (9) | −0.0048 (8) | −0.0024 (8) |
C10 | 0.0194 (9) | 0.0183 (9) | 0.0208 (9) | −0.0017 (7) | 0.0008 (7) | 0.0002 (8) |
C5 | 0.0187 (9) | 0.0175 (9) | 0.0259 (10) | 0.0001 (7) | 0.0006 (7) | 0.0000 (8) |
C4 | 0.0194 (9) | 0.0210 (10) | 0.0265 (10) | 0.0025 (8) | −0.0018 (8) | 0.0029 (8) |
C6 | 0.0248 (10) | 0.0198 (10) | 0.0341 (11) | 0.0059 (8) | 0.0005 (9) | −0.0033 (9) |
C3 | 0.0195 (9) | 0.0262 (10) | 0.0197 (10) | −0.0007 (8) | −0.0034 (7) | 0.0011 (8) |
C2 | 0.0189 (9) | 0.0164 (9) | 0.0199 (9) | −0.0016 (7) | 0.0013 (7) | 0.0002 (7) |
C1 | 0.0176 (9) | 0.0159 (8) | 0.0201 (9) | −0.0021 (7) | 0.0001 (7) | 0.0025 (7) |
C57 | 0.0308 (11) | 0.0292 (11) | 0.0278 (11) | −0.0004 (10) | 0.0007 (9) | 0.0024 (9) |
C54 | 0.0287 (11) | 0.0399 (13) | 0.0273 (11) | 0.0044 (10) | 0.0049 (9) | 0.0028 (10) |
C51 | 0.0265 (11) | 0.0551 (15) | 0.0267 (11) | −0.0082 (11) | 0.0032 (9) | −0.0063 (12) |
C52 | 0.0327 (13) | 0.0699 (19) | 0.0245 (12) | −0.0022 (13) | −0.0021 (9) | 0.0066 (12) |
C53 | 0.0301 (13) | 0.0531 (16) | 0.0360 (13) | 0.0065 (11) | −0.0001 (10) | 0.0127 (12) |
C50 | 0.0207 (10) | 0.0314 (11) | 0.0317 (11) | −0.0082 (9) | 0.0020 (8) | −0.0050 (9) |
C49 | 0.0243 (10) | 0.0310 (11) | 0.0215 (10) | −0.0035 (9) | 0.0019 (8) | 0.0016 (8) |
C55 | 0.0284 (12) | 0.0346 (12) | 0.0402 (13) | −0.0043 (10) | 0.0099 (10) | −0.0070 (10) |
C56 | 0.0615 (19) | 0.0374 (14) | 0.0406 (14) | −0.0131 (13) | 0.0173 (13) | −0.0080 (11) |
C46 | 0.0316 (11) | 0.0280 (11) | 0.0175 (9) | 0.0035 (9) | −0.0013 (8) | −0.0042 (8) |
C41 | 0.0254 (10) | 0.0223 (10) | 0.0183 (9) | 0.0001 (8) | −0.0001 (7) | −0.0010 (8) |
C42 | 0.0294 (11) | 0.0313 (11) | 0.0272 (11) | 0.0044 (9) | 0.0010 (9) | −0.0062 (9) |
C43 | 0.0332 (12) | 0.0376 (12) | 0.0194 (10) | −0.0032 (10) | 0.0032 (8) | −0.0081 (9) |
C44 | 0.0333 (12) | 0.0255 (10) | 0.0220 (10) | −0.0070 (9) | −0.0012 (9) | −0.0002 (8) |
C45 | 0.0326 (12) | 0.0296 (11) | 0.0244 (10) | 0.0044 (9) | −0.0048 (9) | −0.0026 (9) |
C47 | 0.0492 (17) | 0.073 (2) | 0.0368 (15) | 0.0310 (16) | −0.0039 (13) | −0.0206 (14) |
C48 | 0.0238 (11) | 0.0530 (15) | 0.0260 (11) | −0.0065 (10) | −0.0012 (9) | −0.0025 (11) |
Geometric parameters (Å, º) top
Cl1—C57 | 1.768 (2) | C40—C39 | 1.420 (3) |
Cl2—C57 | 1.759 (2) | C39—C38 | 1.366 (3) |
Cl3—C57 | 1.755 (2) | C39—H26 | 0.95 |
S2—O6 | 1.5072 (16) | C38—C37 | 1.415 (3) |
S2—C49 | 1.795 (2) | C38—H25 | 0.95 |
S2—C56 | 1.819 (3) | C37—C36 | 1.363 (4) |
S1—O5 | 1.5099 (15) | C37—H24 | 0.95 |
S1—C48 | 1.788 (2) | C36—H23 | 0.95 |
S1—C41 | 1.792 (2) | C7—C6 | 1.362 (3) |
O1—C2 | 1.370 (2) | C7—C8 | 1.403 (3) |
O1—H1 | 0.86 (4) | C7—H8 | 0.95 |
O2—C12 | 1.366 (2) | C8—C9 | 1.369 (3) |
O2—H2 | 0.84 (3) | C8—H9 | 0.95 |
O3—C22 | 1.356 (2) | C9—C10 | 1.418 (3) |
O3—H3 | 0.84 (3) | C9—H10 | 0.95 |
O4—C32 | 1.362 (3) | C10—C5 | 1.424 (3) |
O4—H4 | 0.87 (3) | C10—C1 | 1.427 (3) |
C16—C17 | 1.371 (3) | C5—C6 | 1.418 (3) |
C16—C15 | 1.415 (3) | C5—C4 | 1.418 (3) |
C16—H12 | 0.95 | C4—C3 | 1.360 (3) |
C19—C18 | 1.368 (3) | C4—H6 | 0.95 |
C19—C20 | 1.416 (3) | C6—H7 | 0.95 |
C19—H15 | 0.95 | C3—C2 | 1.409 (3) |
C18—C17 | 1.407 (3) | C3—H5 | 0.95 |
C18—H14 | 0.95 | C2—C1 | 1.375 (3) |
C17—H13 | 0.95 | C57—H47 | 0.95 (3) |
C20—C15 | 1.421 (3) | C54—C49 | 1.377 (3) |
C20—C11 | 1.427 (3) | C54—C53 | 1.393 (3) |
C15—C14 | 1.416 (3) | C54—H30 | 0.95 |
C14—C13 | 1.363 (3) | C51—C52 | 1.383 (4) |
C14—H11 | 0.95 | C51—C50 | 1.389 (3) |
C13—C12 | 1.427 (3) | C51—H27 | 0.95 |
C13—C23 | 1.491 (3) | C52—C53 | 1.387 (4) |
C12—C11 | 1.379 (3) | C52—H28 | 0.95 |
C11—C1 | 1.490 (3) | C53—H29 | 0.95 |
C23—C24 | 1.367 (3) | C50—C49 | 1.400 (3) |
C23—C22 | 1.426 (3) | C50—C55 | 1.511 (3) |
C22—C21 | 1.385 (3) | C55—H32 | 0.98 |
C21—C30 | 1.435 (3) | C55—H33 | 0.98 |
C21—C31 | 1.483 (3) | C55—H31 | 0.98 |
C30—C25 | 1.419 (3) | C56—H35 | 0.98 |
C30—C29 | 1.420 (3) | C56—H36 | 0.98 |
C25—C24 | 1.413 (3) | C56—H34 | 0.98 |
C25—C26 | 1.422 (3) | C46—C41 | 1.383 (3) |
C24—H16 | 0.95 | C46—C45 | 1.385 (3) |
C26—C27 | 1.366 (3) | C46—H40 | 0.93 (3) |
C26—H17 | 0.95 | C41—C42 | 1.399 (3) |
C27—C28 | 1.406 (3) | C42—C43 | 1.392 (3) |
C27—H18 | 0.95 | C42—C47 | 1.507 (3) |
C28—C29 | 1.372 (3) | C43—C44 | 1.379 (3) |
C28—H19 | 0.95 | C43—H37 | 0.95 |
C29—H20 | 0.95 | C44—C45 | 1.379 (3) |
C31—C32 | 1.387 (3) | C44—H38 | 0.95 |
C31—C40 | 1.435 (3) | C45—H39 | 0.95 |
C32—C33 | 1.409 (3) | C47—H42 | 0.98 |
C33—C34 | 1.366 (3) | C47—H43 | 0.98 |
C33—H21 | 0.95 | C47—H41 | 0.98 |
C34—C35 | 1.419 (3) | C48—H45 | 0.98 |
C34—H22 | 0.95 | C48—H46 | 0.98 |
C35—C36 | 1.415 (3) | C48—H44 | 0.98 |
C35—C40 | 1.425 (3) | | |
| | | |
O6—S2—C49 | 106.96 (10) | C37—C36—H23 | 119.3 |
O6—S2—C56 | 104.32 (11) | C35—C36—H23 | 119.3 |
C49—S2—C56 | 96.52 (12) | C6—C7—C8 | 120.1 (2) |
O5—S1—C48 | 105.18 (10) | C6—C7—H8 | 119.9 |
O5—S1—C41 | 107.70 (9) | C8—C7—H8 | 119.9 |
C48—S1—C41 | 97.41 (11) | C9—C8—C7 | 120.9 (2) |
C2—O1—H1 | 113 (2) | C9—C8—H9 | 119.6 |
C12—O2—H2 | 110.5 (19) | C7—C8—H9 | 119.6 |
C22—O3—H3 | 114.1 (18) | C8—C9—C10 | 120.4 (2) |
C32—O4—H4 | 114.2 (19) | C8—C9—H10 | 119.8 |
C17—C16—C15 | 120.40 (19) | C10—C9—H10 | 119.8 |
C17—C16—H12 | 119.8 | C9—C10—C5 | 118.74 (18) |
C15—C16—H12 | 119.8 | C9—C10—C1 | 121.78 (18) |
C18—C19—C20 | 121.09 (19) | C5—C10—C1 | 119.48 (18) |
C18—C19—H15 | 119.5 | C6—C5—C4 | 121.96 (19) |
C20—C19—H15 | 119.5 | C6—C5—C10 | 118.82 (19) |
C19—C18—C17 | 120.81 (19) | C4—C5—C10 | 119.22 (18) |
C19—C18—H14 | 119.6 | C3—C4—C5 | 120.61 (19) |
C17—C18—H14 | 119.6 | C3—C4—H6 | 119.7 |
C16—C17—C18 | 119.80 (19) | C5—C4—H6 | 119.7 |
C16—C17—H13 | 120.1 | C7—C6—C5 | 121.0 (2) |
C18—C17—H13 | 120.1 | C7—C6—H7 | 119.5 |
C19—C20—C15 | 117.80 (18) | C5—C6—H7 | 119.5 |
C19—C20—C11 | 122.10 (18) | C4—C3—C2 | 119.98 (19) |
C15—C20—C11 | 120.09 (17) | C4—C3—H5 | 120 |
C16—C15—C14 | 121.64 (18) | C2—C3—H5 | 120 |
C16—C15—C20 | 120.03 (18) | O1—C2—C1 | 122.12 (17) |
C14—C15—C20 | 118.30 (17) | O1—C2—C3 | 115.73 (17) |
C13—C14—C15 | 121.86 (17) | C1—C2—C3 | 122.10 (18) |
C13—C14—H11 | 119.1 | C2—C1—C10 | 118.59 (18) |
C15—C14—H11 | 119.1 | C2—C1—C11 | 120.08 (17) |
C14—C13—C12 | 119.44 (17) | C10—C1—C11 | 121.25 (17) |
C14—C13—C23 | 120.30 (17) | Cl3—C57—Cl2 | 111.02 (13) |
C12—C13—C23 | 120.22 (17) | Cl3—C57—Cl1 | 110.06 (13) |
O2—C12—C11 | 117.22 (17) | Cl2—C57—Cl1 | 110.38 (13) |
O2—C12—C13 | 121.76 (16) | Cl3—C57—H47 | 108.1 (17) |
C11—C12—C13 | 121.01 (17) | Cl2—C57—H47 | 110.1 (17) |
C12—C11—C20 | 119.17 (17) | Cl1—C57—H47 | 107.1 (16) |
C12—C11—C1 | 120.87 (17) | C49—C54—C53 | 119.3 (2) |
C20—C11—C1 | 119.94 (16) | C49—C54—H30 | 120.4 |
C24—C23—C22 | 119.67 (18) | C53—C54—H30 | 120.4 |
C24—C23—C13 | 119.56 (18) | C52—C51—C50 | 121.3 (2) |
C22—C23—C13 | 120.77 (17) | C52—C51—H27 | 119.4 |
O3—C22—C21 | 117.17 (17) | C50—C51—H27 | 119.4 |
O3—C22—C23 | 122.09 (17) | C51—C52—C53 | 120.6 (2) |
C21—C22—C23 | 120.74 (18) | C51—C52—H28 | 119.7 |
C22—C21—C30 | 119.23 (18) | C53—C52—H28 | 119.7 |
C22—C21—C31 | 119.22 (17) | C52—C53—C54 | 119.2 (2) |
C30—C21—C31 | 121.45 (17) | C52—C53—H29 | 120.4 |
C25—C30—C29 | 118.13 (18) | C54—C53—H29 | 120.4 |
C25—C30—C21 | 119.88 (17) | C51—C50—C49 | 117.0 (2) |
C29—C30—C21 | 121.97 (18) | C51—C50—C55 | 120.4 (2) |
C24—C25—C30 | 118.64 (18) | C49—C50—C55 | 122.6 (2) |
C24—C25—C26 | 121.73 (19) | C54—C49—C50 | 122.5 (2) |
C30—C25—C26 | 119.60 (19) | C54—C49—S2 | 118.73 (17) |
C23—C24—C25 | 121.81 (19) | C50—C49—S2 | 118.76 (18) |
C23—C24—H16 | 119.1 | C50—C55—H32 | 109.5 |
C25—C24—H16 | 119.1 | C50—C55—H33 | 109.5 |
C27—C26—C25 | 120.8 (2) | H32—C55—H33 | 109.5 |
C27—C26—H17 | 119.6 | C50—C55—H31 | 109.5 |
C25—C26—H17 | 119.6 | H32—C55—H31 | 109.5 |
C26—C27—C28 | 119.6 (2) | H33—C55—H31 | 109.5 |
C26—C27—H18 | 120.2 | S2—C56—H35 | 109.5 |
C28—C27—H18 | 120.2 | S2—C56—H36 | 109.5 |
C29—C28—C27 | 121.2 (2) | H35—C56—H36 | 109.5 |
C29—C28—H19 | 119.4 | S2—C56—H34 | 109.5 |
C27—C28—H19 | 119.4 | H35—C56—H34 | 109.5 |
C28—C29—C30 | 120.6 (2) | H36—C56—H34 | 109.5 |
C28—C29—H20 | 119.7 | C41—C46—C45 | 119.8 (2) |
C30—C29—H20 | 119.7 | C41—C46—H40 | 116.7 (18) |
C32—C31—C40 | 118.38 (19) | C45—C46—H40 | 123.5 (18) |
C32—C31—C21 | 118.96 (19) | C46—C41—C42 | 121.5 (2) |
C40—C31—C21 | 122.66 (19) | C46—C41—S1 | 119.86 (16) |
O4—C32—C31 | 123.66 (19) | C42—C41—S1 | 118.64 (17) |
O4—C32—C33 | 114.94 (19) | C43—C42—C41 | 117.1 (2) |
C31—C32—C33 | 121.4 (2) | C43—C42—C47 | 120.5 (2) |
C34—C33—C32 | 120.6 (2) | C41—C42—C47 | 122.4 (2) |
C34—C33—H21 | 119.7 | C44—C43—C42 | 121.8 (2) |
C32—C33—H21 | 119.7 | C44—C43—H37 | 119.1 |
C33—C34—C35 | 120.7 (2) | C42—C43—H37 | 119.1 |
C33—C34—H22 | 119.6 | C45—C44—C43 | 119.9 (2) |
C35—C34—H22 | 119.6 | C45—C44—H38 | 120 |
C36—C35—C34 | 122.0 (2) | C43—C44—H38 | 120 |
C36—C35—C40 | 119.3 (2) | C44—C45—C46 | 119.9 (2) |
C34—C35—C40 | 118.7 (2) | C44—C45—H39 | 120.1 |
C39—C40—C35 | 117.8 (2) | C46—C45—H39 | 120.1 |
C39—C40—C31 | 122.1 (2) | C42—C47—H42 | 109.5 |
C35—C40—C31 | 120.1 (2) | C42—C47—H43 | 109.5 |
C38—C39—C40 | 121.2 (2) | H42—C47—H43 | 109.5 |
C38—C39—H26 | 119.4 | C42—C47—H41 | 109.5 |
C40—C39—H26 | 119.4 | H42—C47—H41 | 109.5 |
C39—C38—C37 | 120.8 (2) | H43—C47—H41 | 109.5 |
C39—C38—H25 | 119.6 | S1—C48—H45 | 109.5 |
C37—C38—H25 | 119.6 | S1—C48—H46 | 109.5 |
C36—C37—C38 | 119.3 (2) | H45—C48—H46 | 109.5 |
C36—C37—H24 | 120.3 | S1—C48—H44 | 109.5 |
C38—C37—H24 | 120.3 | H45—C48—H44 | 109.5 |
C37—C36—C35 | 121.5 (2) | H46—C48—H44 | 109.5 |
| | | |
C20—C19—C18—C17 | −2.6 (3) | C34—C35—C40—C39 | −178.4 (2) |
C15—C16—C17—C18 | 0.9 (3) | C36—C35—C40—C31 | −177.65 (19) |
C19—C18—C17—C16 | 1.3 (3) | C34—C35—C40—C31 | 2.5 (3) |
C18—C19—C20—C15 | 1.8 (3) | C32—C31—C40—C39 | −179.38 (19) |
C18—C19—C20—C11 | −177.12 (19) | C21—C31—C40—C39 | 1.0 (3) |
C17—C16—C15—C14 | 176.37 (19) | C32—C31—C40—C35 | −0.3 (3) |
C17—C16—C15—C20 | −1.7 (3) | C21—C31—C40—C35 | −179.89 (18) |
C19—C20—C15—C16 | 0.4 (3) | C35—C40—C39—C38 | −1.3 (3) |
C11—C20—C15—C16 | 179.30 (18) | C31—C40—C39—C38 | 177.8 (2) |
C19—C20—C15—C14 | −177.77 (17) | C40—C39—C38—C37 | 0.4 (4) |
C11—C20—C15—C14 | 1.2 (3) | C39—C38—C37—C36 | 0.3 (4) |
C16—C15—C14—C13 | −176.40 (19) | C38—C37—C36—C35 | −0.1 (4) |
C20—C15—C14—C13 | 1.7 (3) | C34—C35—C36—C37 | 179.0 (2) |
C15—C14—C13—C12 | −2.0 (3) | C40—C35—C36—C37 | −0.8 (3) |
C15—C14—C13—C23 | −179.65 (17) | C6—C7—C8—C9 | −0.6 (4) |
C14—C13—C12—O2 | 179.75 (18) | C7—C8—C9—C10 | 0.1 (4) |
C23—C13—C12—O2 | −2.6 (3) | C8—C9—C10—C5 | −0.1 (3) |
C14—C13—C12—C11 | −0.6 (3) | C8—C9—C10—C1 | 180.0 (2) |
C23—C13—C12—C11 | 177.01 (17) | C9—C10—C5—C6 | 0.6 (3) |
O2—C12—C11—C20 | −176.93 (17) | C1—C10—C5—C6 | −179.46 (18) |
C13—C12—C11—C20 | 3.4 (3) | C9—C10—C5—C4 | −178.99 (19) |
O2—C12—C11—C1 | 1.3 (3) | C1—C10—C5—C4 | 0.9 (3) |
C13—C12—C11—C1 | −178.31 (17) | C6—C5—C4—C3 | −179.2 (2) |
C19—C20—C11—C12 | 175.20 (18) | C10—C5—C4—C3 | 0.5 (3) |
C15—C20—C11—C12 | −3.7 (3) | C8—C7—C6—C5 | 1.2 (4) |
C19—C20—C11—C1 | −3.1 (3) | C4—C5—C6—C7 | 178.4 (2) |
C15—C20—C11—C1 | 178.05 (17) | C10—C5—C6—C7 | −1.2 (3) |
C14—C13—C23—C24 | 69.0 (2) | C5—C4—C3—C2 | −1.2 (3) |
C12—C13—C23—C24 | −108.6 (2) | C4—C3—C2—O1 | −177.07 (18) |
C14—C13—C23—C22 | −111.3 (2) | C4—C3—C2—C1 | 0.5 (3) |
C12—C13—C23—C22 | 71.0 (2) | O1—C2—C1—C10 | 178.28 (17) |
C24—C23—C22—O3 | −179.04 (17) | C3—C2—C1—C10 | 0.8 (3) |
C13—C23—C22—O3 | 1.3 (3) | O1—C2—C1—C11 | 1.5 (3) |
C24—C23—C22—C21 | 0.9 (3) | C3—C2—C1—C11 | −175.94 (18) |
C13—C23—C22—C21 | −178.79 (17) | C9—C10—C1—C2 | 178.37 (19) |
O3—C22—C21—C30 | −179.71 (17) | C5—C10—C1—C2 | −1.5 (3) |
C23—C22—C21—C30 | 0.4 (3) | C9—C10—C1—C11 | −4.9 (3) |
O3—C22—C21—C31 | −3.4 (3) | C5—C10—C1—C11 | 175.20 (17) |
C23—C22—C21—C31 | 176.72 (18) | C12—C11—C1—C2 | −88.3 (2) |
C22—C21—C30—C25 | −0.7 (3) | C20—C11—C1—C2 | 89.9 (2) |
C31—C21—C30—C25 | −176.95 (19) | C12—C11—C1—C10 | 95.0 (2) |
C22—C21—C30—C29 | 178.07 (19) | C20—C11—C1—C10 | −86.8 (2) |
C31—C21—C30—C29 | 1.8 (3) | C50—C51—C52—C53 | 0.4 (4) |
C29—C30—C25—C24 | −179.02 (18) | C51—C52—C53—C54 | 1.5 (4) |
C21—C30—C25—C24 | −0.2 (3) | C49—C54—C53—C52 | −1.1 (4) |
C29—C30—C25—C26 | −0.9 (3) | C52—C51—C50—C49 | −2.6 (3) |
C21—C30—C25—C26 | 177.88 (18) | C52—C51—C50—C55 | 175.5 (2) |
C22—C23—C24—C25 | −1.9 (3) | C53—C54—C49—C50 | −1.2 (4) |
C13—C23—C24—C25 | 177.83 (17) | C53—C54—C49—S2 | 179.4 (2) |
C30—C25—C24—C23 | 1.5 (3) | C51—C50—C49—C54 | 3.0 (3) |
C26—C25—C24—C23 | −176.54 (19) | C55—C50—C49—C54 | −175.1 (2) |
C24—C25—C26—C27 | 177.4 (2) | C51—C50—C49—S2 | −177.64 (17) |
C30—C25—C26—C27 | −0.6 (3) | C55—C50—C49—S2 | 4.3 (3) |
C25—C26—C27—C28 | 1.6 (3) | O6—S2—C49—C54 | 7.7 (2) |
C26—C27—C28—C29 | −0.9 (3) | C56—S2—C49—C54 | −99.5 (2) |
C27—C28—C29—C30 | −0.7 (3) | O6—S2—C49—C50 | −171.73 (17) |
C25—C30—C29—C28 | 1.6 (3) | C56—S2—C49—C50 | 81.1 (2) |
C21—C30—C29—C28 | −177.2 (2) | C45—C46—C41—C42 | −2.2 (3) |
C22—C21—C31—C32 | −71.1 (3) | C45—C46—C41—S1 | 179.54 (18) |
C30—C21—C31—C32 | 105.2 (2) | O5—S1—C41—C46 | 14.7 (2) |
C22—C21—C31—C40 | 108.5 (2) | C48—S1—C41—C46 | −93.9 (2) |
C30—C21—C31—C40 | −75.2 (3) | O5—S1—C41—C42 | −163.65 (17) |
C40—C31—C32—O4 | 176.95 (18) | C48—S1—C41—C42 | 87.8 (2) |
C21—C31—C32—O4 | −3.4 (3) | C46—C41—C42—C43 | 2.6 (3) |
C40—C31—C32—C33 | −2.1 (3) | S1—C41—C42—C43 | −179.09 (18) |
C21—C31—C32—C33 | 177.48 (18) | C46—C41—C42—C47 | −176.5 (3) |
O4—C32—C33—C34 | −176.82 (19) | S1—C41—C42—C47 | 1.8 (3) |
C31—C32—C33—C34 | 2.3 (3) | C41—C42—C43—C44 | −1.1 (4) |
C32—C33—C34—C35 | 0.0 (3) | C47—C42—C43—C44 | 178.0 (3) |
C33—C34—C35—C36 | 177.8 (2) | C42—C43—C44—C45 | −0.7 (4) |
C33—C34—C35—C40 | −2.4 (3) | C43—C44—C45—C46 | 1.2 (3) |
C36—C35—C40—C39 | 1.5 (3) | C41—C46—C45—C44 | 0.2 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O5 | 0.86 (4) | 1.96 (3) | 2.737 (2) | 150 (3) |
O2—H2···O6 | 0.84 (3) | 2.03 (3) | 2.767 (2) | 147 (3) |
O3—H3···O5 | 0.84 (3) | 2.04 (3) | 2.816 (2) | 153 (2) |
O4—H4···O6 | 0.87 (3) | 2.08 (3) | 2.896 (2) | 155 (3) |
C57—H47···O1 | 0.95 (3) | 2.41 (3) | 3.319 (3) | 158 (2) |
C46—H40···O1 | 0.93 (3) | 2.23 (3) | 3.151 (3) | 175 (3) |