Diversity of N-tri­phenyl­acetyl-L-tyrosine solvates with halogenated solvents

The structure of N-tri­phenyl­acetyl-L-tyrosine (C₂₉H₂₅NO₄, L-TrCOTyr) is characterized by the presence of both donors and acceptors of classical hydrogen bonds. At the same time, the mol­ecule contains a sterically demanding and hydro­phobic trityl group capable of participating in π-electron inter­actions. Due to its large volume, the trityl group may favour the formation of structural voids in the crystals, which can be filled with guest mol­ecules. In this article, we present the crystal structures of a series of N-tri­phenyl­acetyl-L-tyrosine solvates with chloro­form, namely, L-TrCOTyr·CHCl₃ (I) and L-TrCOTyr·1.5CHCl₃ (III), and di­chloro­methane, namely, L-TrCOTyr·CH₂Cl₂ (II) and L-TrCOTyr·0.1CH₂Cl₂ (IV). To complement the topic, we also decided to use the racemic amide N-tri­phenyl­acetyl-DL-tyrosine (rac-TrCOTyr) and recrystallized it from a mix­ture of chloro­form and di­chloro­methane. As a result, rac-TrCOTyr·1.5CHCl₃ (V) was obtained. In the crystal structures, the amide mol­ecules inter­act with each other via O—H...O hydrogen bonds. Noticeably, the amide N—H group does not participate in the formation of inter­molecular hydrogen bonds. Channels are formed between the TrCOTyr mol­ecules and these are filled with solvent mol­ecules. Additionally, in the crystals of III and V, there are structural voids that are occupied by chloro­form mol­ecules. Structure analysis has shown that solvates I and II are isostructural. Upon loss of solvent, the solvates transform into the solvent-free form of TrCOTyr, as confirmed by thermogravimetric analysis, differential scanning calorimetry and powder X-ray diffraction.

Computing details

For all structures, data collection: CrysAlis PRO (Rigaku OD, 2021); cell refinement: CrysAlis PRO (Rigaku OD, 2021); data reduction: CrysAlis PRO (Rigaku OD, 2021); program(s) used to solve structure: SHELXT2018 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b).

N-Triphenylacetyl-L-tyrosine chloroform monosolvate (I)

Crystal data

C29H25NO4·CHCl3	F(000) = 592
Mr = 570.87	Dx = 1.357 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 10.0732 (3) Å	Cell parameters from 17066 reflections
b = 10.0051 (2) Å	θ = 3.1–75.4°
c = 14.7474 (4) Å	µ = 3.27 mm^−1
β = 109.945 (3)°	T = 130 K
V = 1397.14 (6) Å^3	Needle, colourless
Z = 2	0.22 × 0.05 × 0.03 mm

Data collection

Rigaku SuperNova Single Source diffractometer with an Atlas detector	4905 independent reflections
Radiation source: micro-focus sealed X-ray tube	4842 reflections with I > 2σ(I)
Detector resolution: 10.5357 pixels mm^-1	Rint = 0.050
ω scans	θmax = 66.6°, θmin = 3.2°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	h = −11→11
Tmin = 0.408, Tmax = 1.000	k = −11→11
18782 measured reflections	l = −17→17

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.048	w = 1/[σ^2(Fo^2) + (0.0866P)^2 + 0.5933P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.129	(Δ/σ)max = 0.004
S = 1.03	Δρmax = 0.59 e Å^−3
4905 reflections	Δρmin = −0.41 e Å^−3
399 parameters	Absolute structure: Flack x determined using 2221 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
35 restraints	Absolute structure parameter: 0.003 (12)
Primary atom site location: structure-invariant direct methods

Special details

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. The diffraction data for all monocrystals were collected at 130 K with an Oxford Diffraction SuperNova diffractometer using Cu Kα radiation (λ = 1.54184 Å). The intensity data were collected and processed with the use of CrysAlis PRO software (1.171.40.67a). The structures were solved by direct methods with the program SHELXT2018 (Sheldrick, 2015b) and refined by full-matrix least-squares method on F² with SHELXL2018 (Sheldrick, 2015a).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cl1	1.1584 (10)	0.1410 (12)	0.5439 (8)	0.061 (3)	0.293 (4)
Cl2	0.8582 (10)	0.1311 (10)	0.4498 (7)	0.056 (2)	0.293 (4)
Cl3	0.9907 (9)	−0.0337 (8)	0.6152 (6)	0.082 (2)	0.293 (4)
C37	0.9963 (7)	0.1180 (6)	0.5591 (4)	0.050 (2)	0.293 (4)
H37	0.984733	0.190820	0.602198	0.061*	0.293 (4)
Cl1A	1.1562 (6)	0.1829 (8)	0.5449 (6)	0.045 (2)	0.336 (4)
Cl2A	0.8526 (8)	0.1737 (8)	0.4578 (7)	0.0390 (19)	0.336 (4)
Cl3A	1.0029 (7)	−0.0488 (7)	0.5717 (6)	0.0574 (18)	0.336 (4)
C37A	0.9988 (5)	0.1196 (6)	0.5583 (4)	0.050 (2)	0.336 (4)
H37A	0.989404	0.160245	0.617738	0.061*	0.336 (4)
Cl1B	1.1380 (10)	0.2328 (13)	0.5580 (11)	0.195 (8)	0.371 (4)
Cl2B	0.8346 (8)	0.2175 (9)	0.4617 (7)	0.072 (2)	0.371 (4)
Cl3B	0.9940 (9)	−0.0222 (11)	0.5417 (7)	0.114 (4)	0.371 (4)
C37B	0.9812 (8)	0.1519 (9)	0.5541 (5)	0.073 (6)	0.371 (4)
H37B	0.966652	0.168984	0.616817	0.087*	0.371 (4)
O1	1.1595 (3)	0.9555 (3)	1.01420 (18)	0.0291 (5)
H1	1.187217	1.034282	1.028915	0.044*
O2	0.9909 (3)	1.0568 (3)	0.8940 (2)	0.0346 (6)
O3	0.7693 (3)	0.7058 (3)	0.93487 (16)	0.0262 (5)
O4	0.9212 (3)	0.2269 (3)	0.7372 (2)	0.0387 (7)
H4	0.948124	0.174996	0.784730	0.058*
N1	0.8553 (3)	0.8198 (3)	0.83552 (19)	0.0215 (6)
H1A	0.835896	0.859254	0.779163	0.026*
C1	1.0483 (3)	0.9560 (4)	0.9351 (2)	0.0239 (7)
C2	1.0011 (3)	0.8163 (3)	0.8999 (2)	0.0220 (6)
H2	1.007470	0.758649	0.956600	0.026*
C3	1.0985 (4)	0.7583 (3)	0.8486 (3)	0.0242 (7)
H3A	1.090953	0.813291	0.791238	0.029*
H3B	1.197707	0.761498	0.892769	0.029*
C4	1.0585 (4)	0.6156 (3)	0.8179 (2)	0.0235 (7)
C5	0.9743 (4)	0.5844 (4)	0.7239 (3)	0.0285 (7)
H5	0.946926	0.653457	0.676868	0.034*
C6	0.9296 (4)	0.4547 (4)	0.6974 (3)	0.0312 (8)
H6	0.871496	0.435277	0.633057	0.037*
C7	0.9703 (4)	0.3531 (4)	0.7658 (3)	0.0274 (7)
C8	1.0579 (4)	0.3818 (4)	0.8593 (3)	0.0267 (7)
H8	1.088428	0.312451	0.905786	0.032*
C9	1.0999 (4)	0.5118 (3)	0.8839 (2)	0.0248 (7)
H9	1.159137	0.530965	0.948069	0.030*
C10	0.5962 (3)	0.7787 (3)	0.7841 (2)	0.0201 (6)
C11	0.5981 (3)	0.8353 (3)	0.6867 (2)	0.0218 (7)
C12	0.5682 (4)	0.7591 (4)	0.6044 (3)	0.0298 (8)
H12	0.542578	0.667969	0.605741	0.036*
C13	0.5752 (4)	0.8142 (5)	0.5186 (3)	0.0363 (8)
H13	0.552862	0.760384	0.462268	0.044*
C14	0.6142 (4)	0.9455 (4)	0.5153 (3)	0.0357 (8)
H14	0.620113	0.982055	0.457364	0.043*
C15	0.6445 (4)	1.0234 (4)	0.5970 (3)	0.0303 (8)
H15	0.672133	1.113912	0.595296	0.036*
C16	0.6351 (4)	0.9710 (4)	0.6820 (3)	0.0261 (7)
H16	0.653604	1.026527	0.737132	0.031*
C17	0.7489 (3)	0.7656 (3)	0.8580 (2)	0.0199 (6)
C21	0.5122 (4)	0.8761 (3)	0.8265 (3)	0.0238 (7)
C22	0.3913 (4)	0.9392 (4)	0.7625 (3)	0.0286 (7)
H22	0.362006	0.919600	0.695463	0.034*
C23	0.3149 (4)	1.0292 (4)	0.7962 (3)	0.0339 (9)
H23	0.233269	1.070385	0.752321	0.041*
C24	0.3565 (4)	1.0598 (4)	0.8938 (3)	0.0369 (9)
H24	0.306272	1.124522	0.916400	0.044*
C25	0.4713 (5)	0.9955 (5)	0.9571 (3)	0.0414 (10)
H25	0.498995	1.014048	1.024210	0.050*
C26	0.5472 (4)	0.9031 (4)	0.9236 (3)	0.0340 (8)
H26	0.624772	0.857796	0.968544	0.041*
C31	0.5366 (3)	0.6351 (3)	0.7727 (2)	0.0211 (6)
C32	0.3990 (4)	0.6072 (4)	0.7654 (3)	0.0266 (7)
H32	0.337897	0.677713	0.768987	0.032*
C33	0.3496 (4)	0.4762 (4)	0.7527 (3)	0.0328 (8)
H33	0.254721	0.458237	0.747554	0.039*
C34	0.4370 (4)	0.3715 (4)	0.7476 (3)	0.0345 (9)
H34	0.403029	0.282218	0.739670	0.041*
C35	0.5755 (4)	0.3995 (4)	0.7544 (3)	0.0334 (8)
H35	0.636748	0.329060	0.750819	0.040*
C36	0.6236 (4)	0.5298 (4)	0.7662 (3)	0.0289 (8)
H36	0.717930	0.548085	0.769994	0.035*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cl1	0.077 (5)	0.070 (6)	0.039 (3)	0.016 (4)	0.024 (3)	0.012 (3)
Cl2	0.059 (3)	0.068 (5)	0.043 (3)	0.003 (3)	0.019 (2)	0.002 (3)
Cl3	0.100 (5)	0.066 (4)	0.060 (5)	−0.012 (3)	−0.001 (4)	0.017 (3)
C37	0.058 (6)	0.062 (5)	0.029 (4)	0.003 (4)	0.012 (4)	0.003 (3)
Cl1A	0.025 (2)	0.076 (6)	0.029 (2)	−0.023 (3)	0.0008 (19)	0.010 (3)
Cl2A	0.032 (2)	0.048 (3)	0.038 (2)	−0.006 (2)	0.0135 (17)	0.000 (2)
Cl3A	0.049 (2)	0.079 (3)	0.036 (4)	−0.023 (2)	0.004 (2)	−0.003 (3)
C37A	0.058 (6)	0.062 (5)	0.029 (4)	0.003 (4)	0.012 (4)	0.003 (3)
Cl1B	0.086 (6)	0.252 (16)	0.205 (12)	−0.072 (8)	−0.007 (6)	0.023 (10)
Cl2B	0.057 (3)	0.096 (6)	0.059 (3)	−0.014 (3)	0.015 (2)	0.004 (4)
Cl3B	0.107 (5)	0.180 (8)	0.062 (5)	0.030 (5)	0.038 (4)	−0.018 (4)
C37B	0.059 (9)	0.093 (11)	0.076 (11)	−0.004 (8)	0.036 (8)	−0.019 (8)
O1	0.0264 (12)	0.0259 (12)	0.0310 (12)	−0.0046 (10)	0.0047 (10)	−0.0068 (10)
O2	0.0388 (15)	0.0198 (12)	0.0391 (14)	−0.0014 (11)	0.0054 (12)	0.0026 (10)
O3	0.0266 (12)	0.0268 (12)	0.0241 (11)	−0.0015 (10)	0.0072 (9)	0.0070 (10)
O4	0.0581 (19)	0.0238 (13)	0.0332 (14)	−0.0115 (12)	0.0144 (13)	−0.0055 (11)
N1	0.0215 (13)	0.0199 (12)	0.0220 (12)	−0.0024 (11)	0.0060 (11)	0.0025 (11)
C1	0.0210 (15)	0.0258 (16)	0.0255 (16)	−0.0019 (14)	0.0085 (13)	−0.0020 (14)
C2	0.0184 (15)	0.0201 (15)	0.0253 (15)	−0.0013 (12)	0.0046 (12)	0.0023 (13)
C3	0.0231 (17)	0.0201 (15)	0.0306 (17)	−0.0034 (13)	0.0109 (14)	−0.0006 (13)
C4	0.0240 (16)	0.0225 (16)	0.0274 (17)	−0.0001 (13)	0.0134 (13)	−0.0006 (13)
C5	0.0321 (18)	0.0273 (18)	0.0266 (17)	−0.0024 (14)	0.0108 (14)	0.0012 (14)
C6	0.0375 (19)	0.0327 (19)	0.0223 (16)	−0.0026 (16)	0.0089 (14)	−0.0016 (15)
C7	0.0355 (19)	0.0188 (16)	0.0322 (18)	−0.0042 (14)	0.0172 (15)	−0.0045 (13)
C8	0.0332 (18)	0.0222 (16)	0.0288 (17)	0.0014 (13)	0.0160 (14)	0.0011 (13)
C9	0.0258 (17)	0.0253 (17)	0.0238 (16)	0.0000 (13)	0.0090 (13)	−0.0019 (13)
C10	0.0221 (16)	0.0181 (15)	0.0212 (15)	−0.0031 (12)	0.0089 (12)	0.0015 (12)
C11	0.0173 (14)	0.0260 (17)	0.0229 (16)	0.0013 (12)	0.0078 (12)	0.0045 (13)
C12	0.0328 (19)	0.0278 (18)	0.0286 (18)	−0.0043 (15)	0.0103 (15)	−0.0009 (15)
C13	0.041 (2)	0.044 (2)	0.0253 (17)	−0.0078 (18)	0.0125 (15)	−0.0059 (17)
C14	0.0356 (19)	0.043 (2)	0.0297 (18)	0.0006 (18)	0.0125 (15)	0.0103 (17)
C15	0.0328 (19)	0.0263 (18)	0.0330 (18)	0.0005 (14)	0.0128 (15)	0.0081 (14)
C16	0.0252 (16)	0.0243 (17)	0.0267 (17)	0.0022 (13)	0.0060 (13)	0.0028 (14)
C17	0.0224 (16)	0.0152 (13)	0.0229 (15)	−0.0008 (12)	0.0086 (13)	−0.0002 (12)
C21	0.0261 (16)	0.0170 (15)	0.0313 (17)	−0.0015 (12)	0.0138 (14)	0.0024 (13)
C22	0.0288 (17)	0.0276 (18)	0.0309 (17)	0.0021 (14)	0.0121 (14)	0.0043 (14)
C23	0.0309 (19)	0.0248 (18)	0.050 (2)	0.0046 (15)	0.0191 (17)	0.0103 (17)
C24	0.040 (2)	0.0287 (19)	0.051 (2)	0.0006 (16)	0.0279 (19)	−0.0010 (17)
C25	0.039 (2)	0.052 (3)	0.037 (2)	0.0016 (18)	0.0179 (18)	−0.0107 (18)
C26	0.036 (2)	0.039 (2)	0.0285 (17)	0.0059 (16)	0.0121 (15)	0.0006 (16)
C31	0.0243 (16)	0.0182 (16)	0.0210 (15)	−0.0047 (12)	0.0081 (12)	0.0005 (12)
C32	0.0255 (17)	0.0249 (17)	0.0306 (18)	−0.0039 (14)	0.0113 (14)	−0.0006 (14)
C33	0.0315 (18)	0.033 (2)	0.037 (2)	−0.0127 (15)	0.0159 (15)	−0.0041 (15)
C34	0.046 (2)	0.0219 (17)	0.0351 (19)	−0.0119 (16)	0.0127 (17)	−0.0018 (15)
C35	0.037 (2)	0.0206 (17)	0.039 (2)	0.0009 (15)	0.0084 (16)	−0.0020 (15)
C36	0.0244 (17)	0.0232 (17)	0.0378 (19)	−0.0033 (13)	0.0090 (15)	−0.0019 (15)

Geometric parameters (Å, º)

Cl1—C37	1.737 (6)	C10—C31	1.544 (4)
Cl2—C37	1.738 (6)	C10—C11	1.549 (4)
Cl3—C37	1.738 (6)	C10—C21	1.556 (4)
C37—H37	1.0000	C10—C17	1.558 (4)
Cl1A—C37A	1.780 (5)	C11—C12	1.377 (5)
Cl2A—C37A	1.780 (5)	C11—C16	1.416 (5)
Cl3A—C37A	1.695 (4)	C12—C13	1.405 (5)
C37A—H37A	1.0002	C12—H12	0.9500
Cl1B—C37B	1.758 (6)	C13—C14	1.376 (6)
Cl2B—C37B	1.759 (6)	C13—H13	0.9500
Cl3B—C37B	1.760 (6)	C14—C15	1.379 (6)
C37B—H37B	0.9999	C14—H14	0.9500
O1—C1	1.313 (4)	C15—C16	1.391 (5)
O1—H1	0.8400	C15—H15	0.9500
O2—C1	1.216 (5)	C16—H16	0.9500
O3—C17	1.236 (4)	C21—C26	1.379 (5)
O4—C7	1.369 (4)	C21—C22	1.410 (5)
O4—H4	0.8400	C22—C23	1.383 (5)
N1—C17	1.339 (4)	C22—H22	0.9500
N1—C2	1.452 (4)	C23—C24	1.388 (6)
N1—H1A	0.8800	C23—H23	0.9500
C1—C2	1.511 (5)	C24—C25	1.373 (7)
C2—C3	1.542 (5)	C24—H24	0.9500
C2—H2	1.0000	C25—C26	1.394 (6)
C3—C4	1.510 (5)	C25—H25	0.9500
C3—H3A	0.9900	C26—H26	0.9500
C3—H3B	0.9900	C31—C32	1.381 (5)
C4—C9	1.387 (5)	C31—C36	1.394 (5)
C4—C5	1.392 (5)	C32—C33	1.392 (5)
C5—C6	1.385 (6)	C32—H32	0.9500
C5—H5	0.9500	C33—C34	1.387 (6)
C6—C7	1.392 (5)	C33—H33	0.9500
C6—H6	0.9500	C34—C35	1.392 (6)
C7—C8	1.390 (5)	C34—H34	0.9500
C8—C9	1.378 (5)	C35—C36	1.381 (5)
C8—H8	0.9500	C35—H35	0.9500
C9—H9	0.9500	C36—H36	0.9500
Cl1—C37—Cl2	111.2	C11—C10—C17	111.0 (2)
Cl1—C37—Cl3	111.2	C21—C10—C17	108.3 (3)
Cl2—C37—Cl3	111.2	C12—C11—C16	117.9 (3)
Cl1—C37—H37	107.7	C12—C11—C10	123.1 (3)
Cl2—C37—H37	107.7	C16—C11—C10	118.9 (3)
Cl3—C37—H37	107.7	C11—C12—C13	121.0 (3)
Cl3A—C37A—Cl1A	112.3	C11—C12—H12	119.5
Cl3A—C37A—Cl2A	112.3	C13—C12—H12	119.5
Cl1A—C37A—Cl2A	108.4	C14—C13—C12	120.6 (4)
Cl3A—C37A—H37A	107.9	C14—C13—H13	119.7
Cl1A—C37A—H37A	107.9	C12—C13—H13	119.7
Cl2A—C37A—H37A	107.9	C13—C14—C15	119.3 (3)
Cl1B—C37B—Cl2B	111.2	C13—C14—H14	120.3
Cl1B—C37B—Cl3B	111.2	C15—C14—H14	120.3
Cl2B—C37B—Cl3B	111.2	C14—C15—C16	120.7 (3)
Cl1B—C37B—H37B	107.7	C14—C15—H15	119.6
Cl2B—C37B—H37B	107.7	C16—C15—H15	119.6
Cl3B—C37B—H37B	107.7	C15—C16—C11	120.5 (3)
C1—O1—H1	109.5	C15—C16—H16	119.8
C7—O4—H4	109.5	C11—C16—H16	119.8
C17—N1—C2	123.0 (3)	O3—C17—N1	121.8 (3)
C17—N1—H1A	118.5	O3—C17—C10	119.8 (3)
C2—N1—H1A	118.5	N1—C17—C10	118.4 (3)
O2—C1—O1	124.3 (3)	C26—C21—C22	117.7 (3)
O2—C1—C2	123.7 (3)	C26—C21—C10	124.0 (3)
O1—C1—C2	112.0 (3)	C22—C21—C10	118.3 (3)
N1—C2—C1	109.4 (3)	C23—C22—C21	120.6 (3)
N1—C2—C3	111.1 (3)	C23—C22—H22	119.7
C1—C2—C3	109.8 (3)	C21—C22—H22	119.7
N1—C2—H2	108.8	C22—C23—C24	120.6 (4)
C1—C2—H2	108.8	C22—C23—H23	119.7
C3—C2—H2	108.8	C24—C23—H23	119.7
C4—C3—C2	110.7 (3)	C25—C24—C23	119.2 (4)
C4—C3—H3A	109.5	C25—C24—H24	120.4
C2—C3—H3A	109.5	C23—C24—H24	120.4
C4—C3—H3B	109.5	C24—C25—C26	120.4 (4)
C2—C3—H3B	109.5	C24—C25—H25	119.8
H3A—C3—H3B	108.1	C26—C25—H25	119.8
C9—C4—C5	117.8 (3)	C21—C26—C25	121.4 (4)
C9—C4—C3	120.8 (3)	C21—C26—H26	119.3
C5—C4—C3	121.4 (3)	C25—C26—H26	119.3
C6—C5—C4	121.3 (3)	C32—C31—C36	118.6 (3)
C6—C5—H5	119.4	C32—C31—C10	122.6 (3)
C4—C5—H5	119.4	C36—C31—C10	118.7 (3)
C5—C6—C7	119.6 (3)	C31—C32—C33	120.3 (3)
C5—C6—H6	120.2	C31—C32—H32	119.9
C7—C6—H6	120.2	C33—C32—H32	119.9
O4—C7—C8	122.5 (3)	C34—C33—C32	120.9 (3)
O4—C7—C6	117.6 (3)	C34—C33—H33	119.5
C8—C7—C6	119.9 (3)	C32—C33—H33	119.5
C9—C8—C7	119.4 (3)	C33—C34—C35	118.9 (3)
C9—C8—H8	120.3	C33—C34—H34	120.5
C7—C8—H8	120.3	C35—C34—H34	120.5
C8—C9—C4	122.0 (3)	C36—C35—C34	119.9 (4)
C8—C9—H9	119.0	C36—C35—H35	120.0
C4—C9—H9	119.0	C34—C35—H35	120.0
C31—C10—C11	111.5 (3)	C35—C36—C31	121.3 (3)
C31—C10—C21	112.5 (2)	C35—C36—H36	119.3
C11—C10—C21	108.9 (3)	C31—C36—H36	119.3
C31—C10—C17	104.6 (2)
C17—N1—C2—C1	−111.7 (3)	C2—N1—C17—C10	178.5 (3)
C17—N1—C2—C3	126.9 (3)	C31—C10—C17—O3	−50.0 (4)
O2—C1—C2—N1	−20.9 (4)	C11—C10—C17—O3	−170.3 (3)
O1—C1—C2—N1	160.2 (3)	C21—C10—C17—O3	70.2 (3)
O2—C1—C2—C3	101.3 (4)	C31—C10—C17—N1	129.7 (3)
O1—C1—C2—C3	−77.7 (3)	C11—C10—C17—N1	9.3 (4)
N1—C2—C3—C4	−62.2 (4)	C21—C10—C17—N1	−110.1 (3)
C1—C2—C3—C4	176.7 (3)	C31—C10—C21—C26	92.5 (4)
C2—C3—C4—C9	−79.0 (4)	C11—C10—C21—C26	−143.4 (3)
C2—C3—C4—C5	98.3 (4)	C17—C10—C21—C26	−22.6 (4)
C9—C4—C5—C6	1.9 (5)	C31—C10—C21—C22	−86.2 (4)
C3—C4—C5—C6	−175.5 (3)	C11—C10—C21—C22	37.9 (4)
C4—C5—C6—C7	−0.5 (6)	C17—C10—C21—C22	158.6 (3)
C5—C6—C7—O4	178.6 (3)	C26—C21—C22—C23	2.8 (5)
C5—C6—C7—C8	−1.5 (5)	C10—C21—C22—C23	−178.4 (3)
O4—C7—C8—C9	−178.1 (3)	C21—C22—C23—C24	0.5 (6)
C6—C7—C8—C9	2.0 (5)	C22—C23—C24—C25	−2.7 (6)
C7—C8—C9—C4	−0.5 (5)	C23—C24—C25—C26	1.7 (7)
C5—C4—C9—C8	−1.4 (5)	C22—C21—C26—C25	−3.8 (6)
C3—C4—C9—C8	176.0 (3)	C10—C21—C26—C25	177.4 (4)
C31—C10—C11—C12	−8.2 (4)	C24—C25—C26—C21	1.6 (7)
C21—C10—C11—C12	−132.9 (3)	C11—C10—C31—C32	−99.8 (4)
C17—C10—C11—C12	108.0 (3)	C21—C10—C31—C32	22.9 (4)
C31—C10—C11—C16	173.2 (3)	C17—C10—C31—C32	140.2 (3)
C21—C10—C11—C16	48.5 (4)	C11—C10—C31—C36	78.0 (4)
C17—C10—C11—C16	−70.6 (4)	C21—C10—C31—C36	−159.3 (3)
C16—C11—C12—C13	0.4 (5)	C17—C10—C31—C36	−42.0 (4)
C10—C11—C12—C13	−178.2 (3)	C36—C31—C32—C33	0.6 (5)
C11—C12—C13—C14	1.0 (6)	C10—C31—C32—C33	178.4 (3)
C12—C13—C14—C15	−0.9 (6)	C31—C32—C33—C34	0.3 (6)
C13—C14—C15—C16	−0.5 (6)	C32—C33—C34—C35	−0.6 (6)
C14—C15—C16—C11	1.8 (5)	C33—C34—C35—C36	0.2 (6)
C12—C11—C16—C15	−1.8 (5)	C34—C35—C36—C31	0.7 (6)
C10—C11—C16—C15	176.9 (3)	C32—C31—C36—C35	−1.1 (5)
C2—N1—C17—O3	−1.9 (5)	C10—C31—C36—C35	−179.0 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8···O3^i	0.95	2.53	3.427 (4)	157
C3—H3A···Cl3^ii	0.99	2.88	3.85 (5)	165
C37—H37···O4	1.00	2.32	3.165 (7)	142
C37A—H37A···O4	1.00	2.20	3.183 (6)	167
C37B—H37B···O4	1.00	2.06	3.055 (8)	172
O1—H1···O3^iii	0.84	1.81	2.642 (4)	174
O4—H4···O2^iv	0.84	1.93	2.762 (4)	174
C26—H26···O3	0.95	2.27	2.946 (5)	127

Symmetry codes: (i) −x+2, y−1/2, −z+2; (ii) x, y+1, z; (iii) −x+2, y+1/2, −z+2; (iv) x, y−1, z.

N-Triphenylacetyl-L-tyrosine dichloromethane monosolvate (II)

Crystal data

C29H25NO4·CH2Cl2	F(000) = 560
Mr = 536.42	Dx = 1.306 Mg m^−3
Monoclinic, P21	Cu Kα radiation, λ = 1.54184 Å
a = 10.04475 (13) Å	Cell parameters from 12253 reflections
b = 9.82563 (12) Å	θ = 3.2–75.4°
c = 14.59465 (18) Å	µ = 2.43 mm^−1
β = 108.7422 (13)°	T = 130 K
V = 1364.05 (3) Å^3	Needle, colourless
Z = 2	0.30 × 0.06 × 0.03 mm

Data collection

Rigaku SuperNova Single Source diffractometer with an Atlas detector	5550 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	5259 reflections with I > 2σ(I)
Detector resolution: 10.5357 pixels mm^-1	Rint = 0.034
ω scans	θmax = 75.6°, θmin = 3.2°
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2021)	h = −12→11
Tmin = 0.709, Tmax = 1.000	k = −12→12
20920 measured reflections	l = −17→18

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.035	w = 1/[σ^2(Fo^2) + (0.0563P)^2 + 0.2497P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.095	(Δ/σ)max < 0.001
S = 1.05	Δρmax = 0.42 e Å^−3
5550 reflections	Δρmin = −0.49 e Å^−3
336 parameters	Absolute structure: Flack x determined using 2293 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
1 restraint	Absolute structure parameter: −0.009 (9)
Primary atom site location: structure-invariant direct methods

Special details

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. The diffraction data for all monocrystals were collected at 130 K with an Oxford Diffraction SuperNova diffractometer using Cu Kα radiation (λ = 1.54184 Å). The intensity data were collected and processed with the use of CrysAlis PRO software (1.171.40.67a). The structures were solved by direct methods with the program SHELXT2018 (Sheldrick, 2015b) and refined by full-matrix least-squares method on F² with SHELXL2018 (Sheldrick, 2015a).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cl1	1.13556 (10)	0.08291 (17)	0.54019 (7)	0.0754 (4)
Cl2	0.84252 (11)	0.15911 (11)	0.45184 (6)	0.0586 (3)
C41	0.9600 (4)	0.0360 (4)	0.5188 (3)	0.0474 (8)
H41A	0.943632	0.022081	0.581518	0.057*
H41B	0.941735	−0.051474	0.483243	0.057*
O1	1.15801 (19)	0.8586 (2)	1.01800 (13)	0.0284 (4)
H1	1.186840	0.938099	1.033941	0.043*
O2	0.9936 (2)	0.96528 (19)	0.89904 (15)	0.0332 (4)
O3	0.9396 (2)	0.1219 (2)	0.73314 (14)	0.0364 (5)
H3	0.952053	0.072273	0.782044	0.055*
O4	0.76577 (18)	0.61269 (18)	0.93338 (12)	0.0257 (4)
N1	0.8592 (2)	0.7258 (2)	0.83509 (14)	0.0217 (4)
H1A	0.843585	0.765140	0.778439	0.026*
C1	1.0496 (3)	0.8623 (3)	0.93869 (17)	0.0236 (5)
C2	1.0026 (3)	0.7203 (2)	0.90046 (18)	0.0227 (5)
H2	1.006458	0.659202	0.956024	0.027*
C3	1.1028 (3)	0.6647 (3)	0.84801 (18)	0.0251 (5)
H3A	1.095903	0.722169	0.790950	0.030*
H3B	1.200955	0.668870	0.892152	0.030*
C4	1.0664 (3)	0.5200 (3)	0.81597 (18)	0.0245 (5)
C5	1.1076 (3)	0.4138 (3)	0.88251 (19)	0.0257 (5)
H5	1.163987	0.433217	0.947078	0.031*
C6	1.0678 (3)	0.2802 (3)	0.85641 (19)	0.0270 (5)
H6	1.097140	0.209026	0.902608	0.032*
C7	0.9847 (3)	0.2516 (3)	0.76208 (19)	0.0274 (5)
C8	0.9453 (3)	0.3547 (3)	0.69411 (18)	0.0289 (5)
H8	0.890933	0.334624	0.629193	0.035*
C9	0.9859 (3)	0.4883 (3)	0.72144 (19)	0.0270 (5)
H9	0.958162	0.558968	0.674713	0.032*
C10	0.6012 (2)	0.6880 (2)	0.78117 (17)	0.0212 (5)
C11	0.6083 (2)	0.7486 (3)	0.68512 (17)	0.0221 (5)
C12	0.6453 (3)	0.8859 (3)	0.68206 (18)	0.0251 (5)
H12	0.663110	0.940556	0.738430	0.030*
C13	0.6564 (3)	0.9432 (3)	0.5973 (2)	0.0288 (5)
H13	0.683813	1.035645	0.596864	0.035*
C14	0.6277 (3)	0.8661 (3)	0.51419 (19)	0.0301 (5)
H14	0.634549	0.905283	0.456351	0.036*
C15	0.5886 (3)	0.7304 (3)	0.51593 (19)	0.0305 (6)
H15	0.567754	0.676950	0.458790	0.037*
C16	0.5799 (3)	0.6726 (3)	0.60071 (18)	0.0263 (5)
H16	0.554042	0.579625	0.600972	0.032*
C17	0.7502 (2)	0.6744 (2)	0.85630 (17)	0.0206 (4)
C21	0.5117 (3)	0.7848 (2)	0.82243 (18)	0.0227 (5)
C22	0.3945 (3)	0.8478 (3)	0.75796 (18)	0.0256 (5)
H22	0.369741	0.828556	0.690768	0.031*
C23	0.3129 (3)	0.9389 (3)	0.7907 (2)	0.0297 (6)
H23	0.233011	0.980409	0.745807	0.036*
C24	0.3479 (3)	0.9688 (3)	0.8881 (2)	0.0328 (6)
H24	0.294631	1.033145	0.910305	0.039*
C25	0.4617 (3)	0.9037 (3)	0.9527 (2)	0.0378 (7)
H25	0.485185	0.922081	1.019981	0.045*
C26	0.5421 (3)	0.8118 (3)	0.92074 (19)	0.0309 (6)
H26	0.618712	0.766876	0.966426	0.037*
C31	0.5431 (3)	0.5412 (2)	0.76796 (17)	0.0225 (5)
C32	0.4068 (3)	0.5095 (3)	0.76339 (18)	0.0262 (5)
H32	0.344653	0.579787	0.768608	0.031*
C33	0.3602 (3)	0.3744 (3)	0.7511 (2)	0.0313 (6)
H33	0.266319	0.353784	0.747567	0.038*
C34	0.4494 (3)	0.2708 (3)	0.7441 (2)	0.0333 (6)
H34	0.417461	0.179169	0.736507	0.040*
C35	0.5863 (3)	0.3017 (3)	0.7482 (2)	0.0308 (6)
H35	0.648332	0.231186	0.743270	0.037*
C36	0.6320 (3)	0.4359 (3)	0.7594 (2)	0.0274 (5)
H36	0.725309	0.456495	0.761323	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cl1	0.0413 (5)	0.1376 (11)	0.0424 (5)	−0.0195 (6)	0.0067 (4)	0.0034 (6)
Cl2	0.0611 (5)	0.0630 (6)	0.0427 (4)	0.0072 (4)	0.0042 (4)	−0.0048 (4)
C41	0.0401 (17)	0.062 (2)	0.0408 (17)	−0.0040 (16)	0.0137 (14)	−0.0014 (16)
O1	0.0273 (9)	0.0271 (9)	0.0265 (8)	−0.0043 (8)	0.0026 (7)	−0.0057 (8)
O2	0.0349 (11)	0.0216 (9)	0.0371 (10)	−0.0009 (8)	0.0033 (8)	0.0012 (8)
O3	0.0504 (12)	0.0242 (9)	0.0324 (10)	−0.0087 (9)	0.0105 (9)	−0.0056 (8)
O4	0.0242 (8)	0.0276 (9)	0.0238 (8)	0.0006 (7)	0.0056 (7)	0.0065 (7)
N1	0.0209 (10)	0.0222 (9)	0.0203 (9)	−0.0027 (8)	0.0044 (8)	0.0031 (8)
C1	0.0218 (11)	0.0243 (11)	0.0251 (11)	−0.0007 (10)	0.0083 (9)	−0.0003 (10)
C2	0.0210 (11)	0.0221 (11)	0.0228 (11)	−0.0021 (9)	0.0042 (9)	0.0000 (9)
C3	0.0226 (12)	0.0242 (12)	0.0289 (12)	−0.0046 (9)	0.0087 (10)	−0.0016 (10)
C4	0.0237 (11)	0.0234 (11)	0.0275 (12)	−0.0013 (10)	0.0100 (10)	−0.0025 (10)
C5	0.0243 (12)	0.0266 (12)	0.0248 (12)	−0.0006 (9)	0.0060 (10)	−0.0022 (10)
C6	0.0301 (13)	0.0244 (12)	0.0272 (12)	0.0007 (10)	0.0100 (10)	−0.0001 (10)
C7	0.0295 (13)	0.0245 (12)	0.0292 (12)	−0.0026 (10)	0.0108 (10)	−0.0049 (10)
C8	0.0311 (13)	0.0307 (13)	0.0231 (11)	−0.0036 (11)	0.0063 (10)	−0.0046 (10)
C9	0.0299 (13)	0.0251 (13)	0.0258 (12)	−0.0006 (10)	0.0087 (10)	0.0018 (10)
C10	0.0203 (11)	0.0202 (11)	0.0217 (11)	−0.0013 (9)	0.0048 (9)	−0.0002 (9)
C11	0.0185 (11)	0.0243 (12)	0.0217 (11)	0.0010 (9)	0.0039 (9)	0.0021 (9)
C12	0.0249 (12)	0.0236 (12)	0.0249 (12)	−0.0006 (9)	0.0052 (9)	0.0015 (10)
C13	0.0293 (13)	0.0248 (12)	0.0310 (13)	0.0007 (10)	0.0079 (11)	0.0072 (10)
C14	0.0304 (13)	0.0354 (14)	0.0254 (12)	0.0014 (11)	0.0101 (10)	0.0090 (11)
C15	0.0330 (14)	0.0361 (14)	0.0222 (11)	−0.0029 (11)	0.0086 (10)	−0.0018 (11)
C16	0.0276 (12)	0.0255 (12)	0.0248 (12)	−0.0021 (10)	0.0069 (10)	0.0012 (10)
C17	0.0226 (11)	0.0173 (10)	0.0220 (10)	0.0007 (9)	0.0072 (9)	−0.0013 (9)
C21	0.0221 (11)	0.0206 (11)	0.0258 (11)	−0.0030 (9)	0.0083 (9)	0.0003 (9)
C22	0.0231 (11)	0.0267 (12)	0.0259 (11)	−0.0018 (10)	0.0063 (9)	0.0000 (10)
C23	0.0256 (13)	0.0253 (13)	0.0391 (14)	0.0027 (10)	0.0114 (11)	0.0071 (11)
C24	0.0305 (14)	0.0309 (14)	0.0435 (16)	0.0002 (11)	0.0211 (12)	−0.0040 (12)
C25	0.0392 (16)	0.0434 (16)	0.0320 (14)	0.0022 (13)	0.0133 (12)	−0.0064 (12)
C26	0.0278 (13)	0.0377 (15)	0.0264 (12)	0.0039 (11)	0.0075 (10)	−0.0010 (11)
C31	0.0253 (12)	0.0221 (12)	0.0195 (10)	−0.0030 (9)	0.0063 (9)	−0.0002 (9)
C32	0.0254 (12)	0.0275 (12)	0.0271 (12)	−0.0030 (10)	0.0102 (10)	−0.0009 (10)
C33	0.0314 (13)	0.0316 (14)	0.0337 (13)	−0.0110 (12)	0.0142 (11)	−0.0044 (11)
C34	0.0433 (16)	0.0252 (12)	0.0316 (13)	−0.0112 (11)	0.0121 (12)	−0.0044 (11)
C35	0.0359 (14)	0.0242 (13)	0.0318 (13)	0.0018 (11)	0.0100 (11)	−0.0019 (10)
C36	0.0257 (13)	0.0245 (12)	0.0310 (13)	−0.0020 (10)	0.0077 (10)	−0.0011 (10)

Geometric parameters (Å, º)

Cl1—C41	1.751 (4)	C11—C16	1.390 (4)
Cl2—C41	1.752 (4)	C11—C12	1.404 (3)
C41—H41A	0.9900	C12—C13	1.395 (4)
C41—H41B	0.9900	C12—H12	0.9500
O1—C1	1.310 (3)	C13—C14	1.380 (4)
O1—H1	0.8400	C13—H13	0.9500
O2—C1	1.211 (3)	C14—C15	1.393 (4)
O3—C7	1.372 (3)	C14—H14	0.9500
O3—H3	0.8400	C15—C16	1.389 (4)
O4—C17	1.243 (3)	C15—H15	0.9500
N1—C17	1.329 (3)	C16—H16	0.9500
N1—C2	1.451 (3)	C21—C26	1.393 (4)
N1—H1A	0.8800	C21—C22	1.394 (3)
C1—C2	1.520 (3)	C22—C23	1.397 (4)
C2—C3	1.547 (4)	C22—H22	0.9500
C2—H2	1.0000	C23—C24	1.382 (4)
C3—C4	1.505 (4)	C23—H23	0.9500
C3—H3A	0.9900	C24—C25	1.383 (4)
C3—H3B	0.9900	C24—H24	0.9500
C4—C9	1.392 (4)	C25—C26	1.388 (4)
C4—C5	1.395 (4)	C25—H25	0.9500
C5—C6	1.389 (4)	C26—H26	0.9500
C5—H5	0.9500	C31—C32	1.385 (4)
C6—C7	1.390 (4)	C31—C36	1.399 (4)
C6—H6	0.9500	C32—C33	1.400 (4)
C7—C8	1.384 (4)	C32—H32	0.9500
C8—C9	1.394 (4)	C33—C34	1.382 (4)
C8—H8	0.9500	C33—H33	0.9500
C9—H9	0.9500	C34—C35	1.390 (4)
C10—C31	1.544 (3)	C34—H34	0.9500
C10—C11	1.546 (3)	C35—C36	1.389 (4)
C10—C17	1.551 (3)	C35—H35	0.9500
C10—C21	1.557 (3)	C36—H36	0.9500
Cl1—C41—Cl2	112.1 (2)	C13—C12—H12	119.6
Cl1—C41—H41A	109.2	C11—C12—H12	119.6
Cl2—C41—H41A	109.2	C14—C13—C12	120.3 (2)
Cl1—C41—H41B	109.2	C14—C13—H13	119.8
Cl2—C41—H41B	109.2	C12—C13—H13	119.8
H41A—C41—H41B	107.9	C13—C14—C15	119.3 (2)
C1—O1—H1	109.5	C13—C14—H14	120.3
C7—O3—H3	109.5	C15—C14—H14	120.3
C17—N1—C2	123.4 (2)	C16—C15—C14	120.4 (2)
C17—N1—H1A	118.3	C16—C15—H15	119.8
C2—N1—H1A	118.3	C14—C15—H15	119.8
O2—C1—O1	124.9 (2)	C15—C16—C11	121.1 (2)
O2—C1—C2	123.3 (2)	C15—C16—H16	119.5
O1—C1—C2	111.7 (2)	C11—C16—H16	119.5
N1—C2—C1	109.5 (2)	O4—C17—N1	121.5 (2)
N1—C2—C3	110.7 (2)	O4—C17—C10	119.6 (2)
C1—C2—C3	109.3 (2)	N1—C17—C10	118.9 (2)
N1—C2—H2	109.1	C26—C21—C22	117.9 (2)
C1—C2—H2	109.1	C26—C21—C10	123.5 (2)
C3—C2—H2	109.1	C22—C21—C10	118.5 (2)
C4—C3—C2	110.8 (2)	C21—C22—C23	121.0 (2)
C4—C3—H3A	109.5	C21—C22—H22	119.5
C2—C3—H3A	109.5	C23—C22—H22	119.5
C4—C3—H3B	109.5	C24—C23—C22	120.3 (3)
C2—C3—H3B	109.5	C24—C23—H23	119.8
H3A—C3—H3B	108.1	C22—C23—H23	119.8
C9—C4—C5	118.1 (2)	C23—C24—C25	119.0 (3)
C9—C4—C3	121.7 (2)	C23—C24—H24	120.5
C5—C4—C3	120.2 (2)	C25—C24—H24	120.5
C6—C5—C4	121.4 (2)	C24—C25—C26	120.9 (3)
C6—C5—H5	119.3	C24—C25—H25	119.5
C4—C5—H5	119.3	C26—C25—H25	119.5
C5—C6—C7	119.4 (2)	C25—C26—C21	120.8 (3)
C5—C6—H6	120.3	C25—C26—H26	119.6
C7—C6—H6	120.3	C21—C26—H26	119.6
O3—C7—C8	118.0 (2)	C32—C31—C36	118.6 (2)
O3—C7—C6	121.8 (2)	C32—C31—C10	123.0 (2)
C8—C7—C6	120.3 (2)	C36—C31—C10	118.4 (2)
C7—C8—C9	119.6 (2)	C31—C32—C33	120.3 (2)
C7—C8—H8	120.2	C31—C32—H32	119.9
C9—C8—H8	120.2	C33—C32—H32	119.9
C4—C9—C8	121.2 (2)	C34—C33—C32	120.7 (3)
C4—C9—H9	119.4	C34—C33—H33	119.6
C8—C9—H9	119.4	C32—C33—H33	119.6
C31—C10—C11	111.86 (19)	C33—C34—C35	119.4 (3)
C31—C10—C17	104.37 (19)	C33—C34—H34	120.3
C11—C10—C17	111.07 (19)	C35—C34—H34	120.3
C31—C10—C21	112.13 (19)	C36—C35—C34	119.9 (3)
C11—C10—C21	108.40 (19)	C36—C35—H35	120.1
C17—C10—C21	108.97 (19)	C34—C35—H35	120.1
C16—C11—C12	118.0 (2)	C35—C36—C31	121.1 (3)
C16—C11—C10	122.7 (2)	C35—C36—H36	119.5
C12—C11—C10	119.3 (2)	C31—C36—H36	119.5
C13—C12—C11	120.9 (2)
C17—N1—C2—C1	−109.4 (3)	C2—N1—C17—C10	179.2 (2)
C17—N1—C2—C3	130.0 (2)	C31—C10—C17—O4	−50.8 (3)
O2—C1—C2—N1	−20.3 (3)	C11—C10—C17—O4	−171.5 (2)
O1—C1—C2—N1	160.6 (2)	C21—C10—C17—O4	69.2 (3)
O2—C1—C2—C3	101.2 (3)	C31—C10—C17—N1	127.1 (2)
O1—C1—C2—C3	−77.9 (3)	C11—C10—C17—N1	6.4 (3)
N1—C2—C3—C4	−63.8 (3)	C21—C10—C17—N1	−112.9 (2)
C1—C2—C3—C4	175.5 (2)	C31—C10—C21—C26	93.5 (3)
C2—C3—C4—C9	98.6 (3)	C11—C10—C21—C26	−142.5 (2)
C2—C3—C4—C5	−78.3 (3)	C17—C10—C21—C26	−21.5 (3)
C9—C4—C5—C6	−1.2 (4)	C31—C10—C21—C22	−86.3 (3)
C3—C4—C5—C6	175.9 (2)	C11—C10—C21—C22	37.7 (3)
C4—C5—C6—C7	−0.3 (4)	C17—C10—C21—C22	158.7 (2)
C5—C6—C7—O3	−178.4 (3)	C26—C21—C22—C23	2.2 (4)
C5—C6—C7—C8	1.8 (4)	C10—C21—C22—C23	−178.0 (2)
O3—C7—C8—C9	178.3 (3)	C21—C22—C23—C24	0.4 (4)
C6—C7—C8—C9	−1.9 (4)	C22—C23—C24—C25	−2.3 (4)
C5—C4—C9—C8	1.1 (4)	C23—C24—C25—C26	1.5 (5)
C3—C4—C9—C8	−175.9 (3)	C24—C25—C26—C21	1.2 (5)
C7—C8—C9—C4	0.4 (4)	C22—C21—C26—C25	−3.0 (4)
C31—C10—C11—C16	−6.6 (3)	C10—C21—C26—C25	177.2 (3)
C17—C10—C11—C16	109.6 (3)	C11—C10—C31—C32	−102.8 (3)
C21—C10—C11—C16	−130.7 (2)	C17—C10—C31—C32	137.0 (2)
C31—C10—C11—C12	173.7 (2)	C21—C10—C31—C32	19.2 (3)
C17—C10—C11—C12	−70.2 (3)	C11—C10—C31—C36	76.6 (3)
C21—C10—C11—C12	49.5 (3)	C17—C10—C31—C36	−43.6 (3)
C16—C11—C12—C13	−1.5 (4)	C21—C10—C31—C36	−161.4 (2)
C10—C11—C12—C13	178.3 (2)	C36—C31—C32—C33	0.4 (4)
C11—C12—C13—C14	1.5 (4)	C10—C31—C32—C33	179.9 (2)
C12—C13—C14—C15	−0.5 (4)	C31—C32—C33—C34	0.5 (4)
C13—C14—C15—C16	−0.6 (4)	C32—C33—C34—C35	−0.7 (4)
C14—C15—C16—C11	0.7 (4)	C33—C34—C35—C36	0.1 (4)
C12—C11—C16—C15	0.4 (4)	C34—C35—C36—C31	0.8 (4)
C10—C11—C16—C15	−179.4 (2)	C32—C31—C36—C35	−1.1 (4)
C2—N1—C17—O4	−2.9 (4)	C10—C31—C36—C35	179.5 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O4^i	0.84	1.80	2.641 (3)	175
O3—H3···O2^ii	0.84	1.93	2.772 (3)	176
C26—H26···O4	0.95	2.27	2.940 (3)	127
C6—H6···O2^ii	0.95	2.60	3.288 (3)	129
C6—H6···O4^iii	0.95	2.53	3.409 (3)	154

Symmetry codes: (i) −x+2, y+1/2, −z+2; (ii) x, y−1, z; (iii) −x+2, y−1/2, −z+2.

N-Triphenylacetyl-L-tyrosine chloroform monosolvate (III)

Crystal data

C29H25NO4·CHCl3	Dx = 1.268 Mg m^−3
Mr = 570.87	Cu Kα radiation, λ = 1.54184 Å
Orthorhombic, P21212	Cell parameters from 16633 reflections
a = 9.27898 (12) Å	θ = 2.7–75.8°
b = 32.3574 (4) Å	µ = 3.05 mm^−1
c = 9.96336 (12) Å	T = 130 K
V = 2991.44 (6) Å^3	Needle, colourless
Z = 4	0.35 × 0.02 × 0.01 mm
F(000) = 1184

Data collection

Rigaku SuperNova Single Source diffractometer with an Atlas detector	6241 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	5987 reflections with I > 2σ(I)
Detector resolution: 10.5384 pixels mm^-1	Rint = 0.040
ω scans	θmax = 76.4°, θmin = 4.4°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	h = −11→11
Tmin = 0.713, Tmax = 1.000	k = −39→40
29945 measured reflections	l = −12→12

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.032	w = 1/[σ^2(Fo^2) + (0.0408P)^2 + 0.7639P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.084	(Δ/σ)max < 0.001
S = 1.01	Δρmax = 0.21 e Å^−3
6241 reflections	Δρmin = −0.27 e Å^−3
344 parameters	Absolute structure: Flack x determined using 2454 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
0 restraints	Absolute structure parameter: 0.034 (6)
Primary atom site location: structure-invariant direct methods

Special details

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. The diffraction data for all monocrystals were collected at 130 K with an Oxford Diffraction SuperNova diffractometer using Cu Kα radiation (λ = 1.54184 Å). The intensity data were collected and processed with the use of CrysAlis PRO software (1.171.40.67a). The structures were solved by direct methods with the program SHELXT2018 (Sheldrick, 2015b) and refined by full-matrix least-squares method on F² with SHELXL2018 (Sheldrick, 2015a).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1	0.9127 (3)	0.46789 (7)	−0.0720 (2)	0.0530 (6)
H1	0.979664	0.484917	−0.059360	0.079*	0.5
O2	0.8941 (2)	0.47305 (6)	0.15019 (19)	0.0377 (4)
H2	0.963379	0.489433	0.139264	0.057*	0.5
O3	0.9123 (2)	0.37124 (7)	0.1455 (2)	0.0460 (5)
O4	0.10401 (18)	0.35096 (6)	−0.03917 (18)	0.0386 (4)
H4	0.041660	0.358343	0.017050	0.058*
N1	0.7082 (2)	0.40642 (6)	0.15963 (19)	0.0261 (4)
H1A	0.630980	0.412678	0.206635	0.031*
C1	0.8589 (2)	0.45775 (7)	0.0390 (2)	0.0285 (4)
C2	0.7342 (2)	0.42723 (7)	0.0320 (2)	0.0271 (4)
H2A	0.755494	0.406033	−0.038355	0.033*
C3	0.6009 (3)	0.45209 (8)	−0.0103 (3)	0.0349 (5)
H3A	0.584934	0.474593	0.055399	0.042*
H3B	0.619383	0.464963	−0.098751	0.042*
C4	0.4661 (2)	0.42614 (7)	−0.0193 (2)	0.0306 (5)
C5	0.3537 (3)	0.43154 (7)	0.0714 (3)	0.0331 (5)
H5	0.361085	0.452285	0.138521	0.040*
C6	0.2312 (2)	0.40720 (7)	0.0654 (2)	0.0314 (5)
H6	0.155002	0.411452	0.127634	0.038*
C7	0.2198 (2)	0.37657 (7)	−0.0315 (2)	0.0294 (4)
C8	0.3309 (3)	0.37086 (9)	−0.1234 (3)	0.0363 (5)
H8	0.323607	0.350007	−0.190126	0.044*
C9	0.4523 (3)	0.39572 (8)	−0.1171 (2)	0.0342 (5)
H9	0.527480	0.391914	−0.180609	0.041*
C10	0.7658 (2)	0.35703 (6)	0.3430 (2)	0.0250 (4)
C11	0.6027 (2)	0.36046 (7)	0.3724 (2)	0.0255 (4)
C12	0.5489 (3)	0.38145 (8)	0.4837 (3)	0.0327 (5)
H12	0.613333	0.394634	0.544232	0.039*
C13	0.4001 (3)	0.38318 (8)	0.5068 (3)	0.0372 (5)
H13	0.364338	0.397379	0.583268	0.045*
C14	0.3048 (3)	0.36439 (8)	0.4191 (3)	0.0356 (5)
H14	0.203989	0.365700	0.435144	0.043*
C15	0.3575 (2)	0.34366 (8)	0.3077 (3)	0.0316 (5)
H15	0.292724	0.330530	0.247400	0.038*
C16	0.5053 (2)	0.34205 (7)	0.2840 (2)	0.0280 (4)
H16	0.540339	0.328194	0.206571	0.034*
C17	0.7998 (2)	0.37806 (7)	0.2062 (2)	0.0257 (4)
C21	0.8580 (2)	0.37934 (7)	0.4503 (2)	0.0294 (5)
C22	0.9215 (3)	0.41771 (8)	0.4283 (3)	0.0413 (6)
H22	0.907919	0.431221	0.344617	0.050*
C23	1.0045 (3)	0.43658 (9)	0.5270 (4)	0.0494 (7)
H23	1.047995	0.462634	0.509974	0.059*
C24	1.0239 (3)	0.41755 (10)	0.6499 (3)	0.0455 (6)
H24	1.079810	0.430515	0.717847	0.055*
C25	0.9612 (4)	0.37948 (11)	0.6729 (3)	0.0507 (7)
H25	0.974143	0.366164	0.757022	0.061*
C26	0.8794 (3)	0.36060 (9)	0.5737 (3)	0.0425 (6)
H26	0.837388	0.334352	0.590724	0.051*
C31	0.8157 (2)	0.31109 (7)	0.3414 (2)	0.0268 (4)
C32	0.7267 (3)	0.27909 (7)	0.3839 (2)	0.0325 (5)
H32	0.629278	0.284828	0.406410	0.039*
C33	0.7780 (3)	0.23889 (8)	0.3941 (3)	0.0390 (5)
H33	0.715377	0.217474	0.423345	0.047*
C34	0.9200 (3)	0.22975 (8)	0.3621 (3)	0.0401 (5)
H34	0.954554	0.202170	0.367826	0.048*
C35	1.0104 (3)	0.26135 (9)	0.3216 (3)	0.0401 (6)
H35	1.108089	0.255478	0.300460	0.048*
C36	0.9594 (3)	0.30172 (8)	0.3114 (3)	0.0342 (5)
H36	1.022932	0.323134	0.283874	0.041*
Cl1	0.26471 (10)	0.26888 (3)	−0.00483 (8)	0.0606 (2)
Cl2	0.19862 (9)	0.18556 (2)	0.07558 (9)	0.0586 (2)
Cl3	0.42228 (8)	0.23128 (2)	0.21146 (8)	0.05236 (18)
C40	0.3369 (3)	0.22237 (9)	0.0572 (3)	0.0458 (6)
H40	0.409547	0.211644	−0.008309	0.055*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0596 (13)	0.0607 (13)	0.0387 (10)	−0.0353 (11)	0.0151 (10)	−0.0071 (9)
O2	0.0431 (10)	0.0351 (9)	0.0350 (9)	−0.0148 (7)	−0.0035 (7)	0.0006 (7)
O3	0.0317 (9)	0.0547 (12)	0.0516 (11)	0.0148 (8)	0.0169 (8)	0.0188 (9)
O4	0.0270 (8)	0.0498 (10)	0.0389 (9)	−0.0092 (7)	0.0022 (7)	−0.0107 (8)
N1	0.0225 (8)	0.0265 (9)	0.0292 (9)	0.0001 (7)	0.0036 (7)	0.0023 (7)
C1	0.0272 (10)	0.0293 (11)	0.0288 (11)	−0.0056 (8)	0.0003 (8)	0.0011 (9)
C2	0.0252 (9)	0.0263 (10)	0.0299 (10)	−0.0048 (8)	−0.0002 (8)	0.0025 (8)
C3	0.0319 (12)	0.0290 (11)	0.0437 (13)	−0.0041 (9)	−0.0059 (10)	0.0106 (10)
C4	0.0259 (10)	0.0291 (11)	0.0367 (12)	−0.0004 (9)	−0.0069 (9)	0.0081 (9)
C5	0.0346 (11)	0.0284 (11)	0.0364 (12)	0.0019 (9)	−0.0030 (10)	−0.0016 (9)
C6	0.0281 (10)	0.0340 (11)	0.0321 (10)	0.0041 (9)	0.0011 (9)	0.0009 (9)
C7	0.0218 (9)	0.0346 (11)	0.0317 (11)	−0.0003 (9)	−0.0024 (8)	0.0006 (9)
C8	0.0299 (11)	0.0455 (14)	0.0335 (12)	−0.0026 (10)	0.0006 (9)	−0.0087 (10)
C9	0.0257 (10)	0.0436 (13)	0.0332 (11)	−0.0010 (10)	0.0018 (9)	0.0009 (10)
C10	0.0202 (9)	0.0242 (10)	0.0306 (10)	0.0004 (8)	0.0009 (8)	0.0011 (8)
C11	0.0237 (10)	0.0236 (10)	0.0292 (10)	0.0000 (8)	0.0021 (8)	0.0049 (8)
C12	0.0296 (11)	0.0310 (11)	0.0375 (12)	−0.0002 (9)	0.0029 (9)	−0.0031 (9)
C13	0.0321 (12)	0.0369 (12)	0.0425 (13)	0.0049 (10)	0.0108 (10)	−0.0042 (10)
C14	0.0245 (10)	0.0342 (12)	0.0482 (14)	0.0034 (9)	0.0081 (10)	0.0058 (10)
C15	0.0255 (10)	0.0312 (11)	0.0381 (12)	−0.0025 (9)	0.0003 (9)	0.0051 (9)
C16	0.0255 (10)	0.0269 (10)	0.0316 (10)	−0.0015 (8)	0.0007 (9)	0.0014 (9)
C17	0.0204 (9)	0.0247 (10)	0.0319 (10)	−0.0013 (8)	0.0012 (8)	−0.0002 (8)
C21	0.0232 (9)	0.0303 (11)	0.0347 (11)	0.0016 (8)	−0.0029 (8)	−0.0039 (9)
C22	0.0411 (13)	0.0323 (12)	0.0505 (14)	−0.0033 (10)	−0.0128 (12)	0.0022 (11)
C23	0.0475 (15)	0.0333 (13)	0.0673 (19)	−0.0049 (12)	−0.0184 (14)	−0.0048 (13)
C24	0.0389 (13)	0.0497 (16)	0.0478 (15)	0.0036 (12)	−0.0127 (12)	−0.0173 (13)
C25	0.0550 (17)	0.0630 (18)	0.0340 (13)	−0.0098 (15)	−0.0076 (12)	0.0000 (13)
C26	0.0466 (14)	0.0467 (15)	0.0343 (12)	−0.0098 (12)	−0.0042 (11)	0.0031 (11)
C31	0.0265 (10)	0.0257 (10)	0.0282 (10)	0.0026 (8)	−0.0007 (8)	0.0006 (8)
C32	0.0278 (11)	0.0301 (11)	0.0396 (12)	0.0017 (9)	0.0008 (9)	0.0045 (9)
C33	0.0429 (13)	0.0282 (12)	0.0460 (13)	−0.0012 (10)	−0.0054 (11)	0.0049 (10)
C34	0.0454 (14)	0.0280 (11)	0.0468 (13)	0.0109 (11)	−0.0078 (11)	−0.0010 (11)
C35	0.0334 (12)	0.0405 (14)	0.0465 (14)	0.0132 (10)	−0.0022 (10)	0.0010 (11)
C36	0.0282 (11)	0.0342 (12)	0.0403 (12)	0.0036 (9)	−0.0019 (9)	0.0015 (10)
Cl1	0.0768 (5)	0.0522 (4)	0.0529 (4)	0.0030 (4)	−0.0042 (4)	0.0110 (3)
Cl2	0.0607 (4)	0.0443 (4)	0.0710 (5)	−0.0099 (3)	−0.0009 (4)	−0.0135 (3)
Cl3	0.0508 (4)	0.0434 (3)	0.0629 (4)	0.0023 (3)	−0.0125 (3)	−0.0037 (3)
C40	0.0485 (15)	0.0414 (14)	0.0475 (14)	0.0018 (12)	0.0065 (12)	−0.0073 (12)

Geometric parameters (Å, º)

O1—C1	1.257 (3)	C13—C14	1.384 (4)
O1—H1	0.8400	C13—H13	0.9500
O2—C1	1.256 (3)	C14—C15	1.386 (4)
O2—H2	0.8400	C14—H14	0.9500
O3—C17	1.227 (3)	C15—C16	1.392 (3)
O4—C7	1.359 (3)	C15—H15	0.9500
O4—H4	0.8400	C16—H16	0.9500
N1—C17	1.334 (3)	C21—C26	1.385 (4)
N1—C2	1.459 (3)	C21—C22	1.392 (4)
N1—H1A	0.8800	C22—C23	1.390 (4)
C1—C2	1.523 (3)	C22—H22	0.9500
C2—C3	1.535 (3)	C23—C24	1.382 (5)
C2—H2A	1.0000	C23—H23	0.9500
C3—C4	1.509 (3)	C24—C25	1.381 (5)
C3—H3A	0.9900	C24—H24	0.9500
C3—H3B	0.9900	C25—C26	1.388 (4)
C4—C9	1.391 (4)	C25—H25	0.9500
C4—C5	1.391 (4)	C26—H26	0.9500
C5—C6	1.384 (3)	C31—C32	1.391 (3)
C5—H5	0.9500	C31—C36	1.400 (3)
C6—C7	1.388 (3)	C32—C33	1.389 (4)
C6—H6	0.9500	C32—H32	0.9500
C7—C8	1.391 (3)	C33—C34	1.387 (4)
C8—C9	1.386 (4)	C33—H33	0.9500
C8—H8	0.9500	C34—C35	1.383 (4)
C9—H9	0.9500	C34—H34	0.9500
C10—C11	1.546 (3)	C35—C36	1.393 (4)
C10—C21	1.548 (3)	C35—H35	0.9500
C10—C17	1.555 (3)	C36—H36	0.9500
C10—C31	1.557 (3)	Cl1—C40	1.759 (3)
C11—C12	1.393 (3)	Cl2—C40	1.760 (3)
C11—C16	1.395 (3)	Cl3—C40	1.753 (3)
C12—C13	1.400 (3)	C40—H40	1.0000
C12—H12	0.9500
C1—O1—H1	109.5	C13—C14—C15	119.5 (2)
C1—O2—H2	109.5	C13—C14—H14	120.2
C7—O4—H4	109.5	C15—C14—H14	120.2
C17—N1—C2	121.05 (19)	C14—C15—C16	120.1 (2)
C17—N1—H1A	119.5	C14—C15—H15	120.0
C2—N1—H1A	119.5	C16—C15—H15	120.0
O2—C1—O1	124.7 (2)	C15—C16—C11	121.0 (2)
O2—C1—C2	119.6 (2)	C15—C16—H16	119.5
O1—C1—C2	115.5 (2)	C11—C16—H16	119.5
N1—C2—C1	112.59 (18)	O3—C17—N1	119.6 (2)
N1—C2—C3	110.36 (18)	O3—C17—C10	121.7 (2)
C1—C2—C3	106.58 (18)	N1—C17—C10	118.47 (18)
N1—C2—H2A	109.1	C26—C21—C22	118.0 (2)
C1—C2—H2A	109.1	C26—C21—C10	119.3 (2)
C3—C2—H2A	109.1	C22—C21—C10	122.8 (2)
C4—C3—C2	113.13 (19)	C23—C22—C21	121.0 (3)
C4—C3—H3A	109.0	C23—C22—H22	119.5
C2—C3—H3A	109.0	C21—C22—H22	119.5
C4—C3—H3B	109.0	C24—C23—C22	120.2 (3)
C2—C3—H3B	109.0	C24—C23—H23	119.9
H3A—C3—H3B	107.8	C22—C23—H23	119.9
C9—C4—C5	118.4 (2)	C25—C24—C23	119.3 (3)
C9—C4—C3	120.8 (2)	C25—C24—H24	120.4
C5—C4—C3	120.8 (2)	C23—C24—H24	120.4
C6—C5—C4	121.1 (2)	C24—C25—C26	120.3 (3)
C6—C5—H5	119.5	C24—C25—H25	119.8
C4—C5—H5	119.5	C26—C25—H25	119.8
C5—C6—C7	119.9 (2)	C21—C26—C25	121.2 (3)
C5—C6—H6	120.0	C21—C26—H26	119.4
C7—C6—H6	120.0	C25—C26—H26	119.4
O4—C7—C6	122.4 (2)	C32—C31—C36	118.0 (2)
O4—C7—C8	117.9 (2)	C32—C31—C10	122.06 (19)
C6—C7—C8	119.7 (2)	C36—C31—C10	119.5 (2)
C9—C8—C7	119.7 (2)	C33—C32—C31	121.1 (2)
C9—C8—H8	120.1	C33—C32—H32	119.5
C7—C8—H8	120.1	C31—C32—H32	119.5
C8—C9—C4	121.1 (2)	C34—C33—C32	120.5 (3)
C8—C9—H9	119.4	C34—C33—H33	119.7
C4—C9—H9	119.4	C32—C33—H33	119.7
C11—C10—C21	112.13 (18)	C35—C34—C33	119.0 (2)
C11—C10—C17	109.46 (17)	C35—C34—H34	120.5
C21—C10—C17	106.82 (17)	C33—C34—H34	120.5
C11—C10—C31	111.22 (17)	C34—C35—C36	120.6 (2)
C21—C10—C31	106.73 (17)	C34—C35—H35	119.7
C17—C10—C31	110.37 (18)	C36—C35—H35	119.7
C12—C11—C16	118.6 (2)	C35—C36—C31	120.7 (2)
C12—C11—C10	122.4 (2)	C35—C36—H36	119.6
C16—C11—C10	119.0 (2)	C31—C36—H36	119.6
C11—C12—C13	120.2 (2)	Cl3—C40—Cl1	109.83 (16)
C11—C12—H12	119.9	Cl3—C40—Cl2	110.43 (17)
C13—C12—H12	119.9	Cl1—C40—Cl2	109.74 (17)
C14—C13—C12	120.6 (2)	Cl3—C40—H40	108.9
C14—C13—H13	119.7	Cl1—C40—H40	108.9
C12—C13—H13	119.7	Cl2—C40—H40	108.9
C17—N1—C2—C1	−71.4 (3)	C2—N1—C17—C10	−179.99 (18)
C17—N1—C2—C3	169.6 (2)	C11—C10—C17—O3	−162.5 (2)
O2—C1—C2—N1	−24.0 (3)	C21—C10—C17—O3	75.9 (3)
O1—C1—C2—N1	160.9 (2)	C31—C10—C17—O3	−39.7 (3)
O2—C1—C2—C3	97.1 (3)	C11—C10—C17—N1	22.5 (3)
O1—C1—C2—C3	−77.9 (3)	C21—C10—C17—N1	−99.1 (2)
N1—C2—C3—C4	−56.3 (3)	C31—C10—C17—N1	145.21 (19)
C1—C2—C3—C4	−178.9 (2)	C11—C10—C21—C26	77.1 (3)
C2—C3—C4—C9	−67.2 (3)	C17—C10—C21—C26	−163.0 (2)
C2—C3—C4—C5	111.6 (3)	C31—C10—C21—C26	−44.9 (3)
C9—C4—C5—C6	0.3 (4)	C11—C10—C21—C22	−103.1 (3)
C3—C4—C5—C6	−178.5 (2)	C17—C10—C21—C22	16.8 (3)
C4—C5—C6—C7	0.6 (4)	C31—C10—C21—C22	134.9 (2)
C5—C6—C7—O4	177.9 (2)	C26—C21—C22—C23	0.3 (4)
C5—C6—C7—C8	−0.8 (4)	C10—C21—C22—C23	−179.5 (3)
O4—C7—C8—C9	−178.6 (2)	C21—C22—C23—C24	−0.7 (5)
C6—C7—C8—C9	0.2 (4)	C22—C23—C24—C25	0.6 (5)
C7—C8—C9—C4	0.7 (4)	C23—C24—C25—C26	−0.1 (5)
C5—C4—C9—C8	−1.0 (4)	C22—C21—C26—C25	0.3 (4)
C3—C4—C9—C8	177.9 (2)	C10—C21—C26—C25	−180.0 (3)
C21—C10—C11—C12	0.0 (3)	C24—C25—C26—C21	−0.4 (5)
C17—C10—C11—C12	−118.4 (2)	C11—C10—C31—C32	−10.0 (3)
C31—C10—C11—C12	119.4 (2)	C21—C10—C31—C32	112.6 (2)
C21—C10—C11—C16	179.68 (19)	C17—C10—C31—C32	−131.7 (2)
C17—C10—C11—C16	61.3 (3)	C11—C10—C31—C36	177.7 (2)
C31—C10—C11—C16	−60.9 (3)	C21—C10—C31—C36	−59.7 (3)
C16—C11—C12—C13	1.1 (4)	C17—C10—C31—C36	56.0 (3)
C10—C11—C12—C13	−179.2 (2)	C36—C31—C32—C33	−1.2 (4)
C11—C12—C13—C14	−0.5 (4)	C10—C31—C32—C33	−173.6 (2)
C12—C13—C14—C15	0.1 (4)	C31—C32—C33—C34	0.1 (4)
C13—C14—C15—C16	−0.4 (4)	C32—C33—C34—C35	0.9 (4)
C14—C15—C16—C11	1.1 (4)	C33—C34—C35—C36	−0.8 (4)
C12—C11—C16—C15	−1.5 (3)	C34—C35—C36—C31	−0.3 (4)
C10—C11—C16—C15	178.8 (2)	C32—C31—C36—C35	1.3 (4)
C2—N1—C17—O3	4.9 (3)	C10—C31—C36—C35	173.9 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O1^i	0.84	1.83	2.635 (4)	160
O2—H2···O2^i	0.84	1.80	2.627 (3)	169
O4—H4···O3^ii	0.84	1.80	2.642 (3)	176
C36—H36···O3	0.95	2.32	2.825 (3)	113
C25—H25···O4^iii	0.95	2.41	3.292 (4)	154

Symmetry codes: (i) −x+2, −y+1, z; (ii) x−1, y, z; (iii) x+1, y, z+1.

N-Triphenylacetyl-L-tyrosine dichloromethane 0.1-solvate (IV)

Crystal data

C29H25NO4·0.1CH2Cl2	Dx = 1.306 Mg m^−3
Mr = 459.99	Cu Kα radiation, λ = 1.54184 Å
Orthorhombic, P212121	Cell parameters from 19362 reflections
a = 9.28862 (9) Å	θ = 3.6–76.1°
b = 10.34013 (9) Å	µ = 0.90 mm^−1
c = 24.3525 (2) Å	T = 130 K
V = 2338.95 (4) Å^3	Block, colourless
Z = 4	0.20 × 0.15 × 0.03 mm
F(000) = 969

Data collection

Rigaku SuperNova Single Source diffractometer with an Atlas detector	4276 independent reflections
Radiation source: micro-focus sealed X-ray tube	4225 reflections with I > 2σ(I)
Detector resolution: 10.5357 pixels mm^-1	Rint = 0.024
ω scans	θmax = 68.3°, θmin = 4.7°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	h = −11→11
Tmin = 0.882, Tmax = 1.000	k = −12→12
30278 measured reflections	l = −29→29

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.031	w = 1/[σ^2(Fo^2) + (0.0501P)^2 + 0.354P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.086	(Δ/σ)max = 0.042
S = 1.05	Δρmax = 0.13 e Å^−3
4276 reflections	Δρmin = −0.14 e Å^−3
494 parameters	Absolute structure: Flack x determined using 1770 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
154 restraints	Absolute structure parameter: 0.03 (3)
Primary atom site location: structure-invariant direct methods

Special details

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. The diffraction data for all monocrystals were collected at 130 K with an Oxford Diffraction SuperNova diffractometer using Cu Kα radiation (λ = 1.54184 Å). The intensity data were collected and processed with the use of CrysAlis PRO software (1.171.40.67a). The structures were solved by direct methods with the program SHELXT2018 (Sheldrick, 2015b) and refined by full-matrix least-squares method on F² with SHELXL2018 (Sheldrick, 2015a).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1	0.81412 (17)	0.12891 (13)	0.53011 (6)	0.0432 (3)
H1	0.780708	0.056091	0.538587	0.065*
O2	0.6365 (2)	0.12919 (15)	0.46714 (7)	0.0602 (5)
O3	0.90095 (15)	0.45792 (14)	0.40994 (6)	0.0416 (3)
O4	0.65854 (17)	0.92669 (13)	0.56752 (7)	0.0450 (4)
H4	0.573687	0.954072	0.570224	0.068*
N1	0.68897 (18)	0.38401 (15)	0.44215 (6)	0.0359 (4)
H1A	0.595532	0.379204	0.436546	0.043*
C1	0.7276 (2)	0.1853 (2)	0.49351 (9)	0.0405 (5)
C2	0.7471 (2)	0.33120 (18)	0.49275 (8)	0.0352 (4)
H2	0.851587	0.353161	0.495885	0.042*
C3	0.6654 (2)	0.38112 (18)	0.54362 (8)	0.0363 (4)
H3A	0.564886	0.349622	0.541929	0.044*
H3B	0.710279	0.343741	0.576911	0.044*
C4	0.6635 (2)	0.52648 (18)	0.54917 (7)	0.0325 (4)
C5	0.5338 (2)	0.59212 (19)	0.55357 (9)	0.0361 (4)
H5	0.446154	0.544931	0.552097	0.043*
C6	0.5296 (2)	0.7259 (2)	0.56010 (9)	0.0370 (4)
H6	0.439984	0.769486	0.563206	0.044*
C7	0.6570 (2)	0.79456 (18)	0.56202 (8)	0.0347 (4)
C8	0.7878 (2)	0.73115 (19)	0.55772 (9)	0.0384 (4)
H8	0.875349	0.778602	0.558997	0.046*
C9	0.7901 (2)	0.59794 (19)	0.55154 (8)	0.0367 (4)
H9	0.880008	0.554587	0.548859	0.044*
C10	0.6910 (2)	0.4888 (2)	0.35103 (8)	0.0372 (4)
C17	0.7711 (2)	0.43977 (18)	0.40353 (8)	0.0349 (4)
C11	0.7926 (3)	0.4808 (3)	0.29815 (10)	0.0414 (10)	0.763 (4)
C16	0.9179 (3)	0.5541 (3)	0.29683 (9)	0.0437 (8)	0.763 (4)
H16	0.943800	0.605756	0.327561	0.052*	0.763 (4)
C15	1.0055 (2)	0.5519 (3)	0.25055 (10)	0.0553 (9)	0.763 (4)
H15	1.091198	0.602022	0.249653	0.066*	0.763 (4)
C14	0.9677 (3)	0.4764 (4)	0.20560 (9)	0.0625 (11)	0.763 (4)
H14	1.027510	0.474882	0.173966	0.075*	0.763 (4)
C13	0.8423 (4)	0.4031 (3)	0.20691 (10)	0.0594 (11)	0.763 (4)
H13	0.816424	0.351474	0.176186	0.071*	0.763 (4)
C12	0.7547 (3)	0.4053 (3)	0.25319 (12)	0.0460 (9)	0.763 (4)
H12	0.669024	0.355207	0.254094	0.055*	0.763 (4)
C21	0.5483 (5)	0.4157 (6)	0.3436 (3)	0.0375 (9)	0.829 (14)
C22	0.4158 (6)	0.4766 (6)	0.3397 (3)	0.0453 (10)	0.829 (14)
H22	0.410409	0.568079	0.342418	0.054*	0.829 (14)
C23	0.2906 (5)	0.4050 (7)	0.3317 (2)	0.0541 (13)	0.829 (14)
H23	0.200490	0.447964	0.328811	0.065*	0.829 (14)
C24	0.2966 (6)	0.2725 (6)	0.32788 (17)	0.0538 (13)	0.829 (14)
H24	0.211023	0.224072	0.321910	0.065*	0.829 (14)
C25	0.4270 (6)	0.2099 (5)	0.33276 (19)	0.0521 (11)	0.829 (14)
H25	0.431224	0.118259	0.330882	0.063*	0.829 (14)
C26	0.5515 (6)	0.2806 (6)	0.3404 (3)	0.0449 (9)	0.829 (14)
H26	0.640945	0.236642	0.343480	0.054*	0.829 (14)
C31	0.6672 (5)	0.6367 (3)	0.35907 (16)	0.0343 (9)	0.829 (14)
C32	0.6415 (6)	0.7160 (3)	0.31376 (13)	0.0484 (10)	0.829 (14)
H32	0.636198	0.678291	0.278247	0.058*	0.829 (14)
C33	0.6237 (7)	0.8479 (3)	0.31926 (14)	0.0523 (11)	0.829 (14)
H33	0.605653	0.899437	0.287718	0.063*	0.829 (14)
C34	0.6319 (4)	0.9054 (3)	0.37046 (17)	0.0433 (9)	0.829 (14)
H34	0.622816	0.996466	0.374169	0.052*	0.829 (14)
C35	0.6534 (5)	0.8288 (4)	0.41593 (13)	0.0343 (8)	0.829 (14)
H35	0.657887	0.867158	0.451346	0.041*	0.829 (14)
C36	0.6687 (4)	0.6956 (4)	0.41036 (13)	0.0312 (8)	0.829 (14)
H36	0.680341	0.643810	0.442277	0.037*	0.829 (14)
C11A	0.7701 (15)	0.4251 (16)	0.3026 (5)	0.056 (4)	0.144 (3)
C16A	0.9088 (14)	0.3750 (16)	0.3045 (4)	0.062 (3)	0.144 (3)
H16A	0.958183	0.369117	0.338585	0.075*	0.144 (3)
C15A	0.9754 (12)	0.3335 (16)	0.2565 (5)	0.067 (3)	0.144 (3)
H15A	1.070217	0.299234	0.257799	0.080*	0.144 (3)
C14A	0.9032 (17)	0.3421 (18)	0.2067 (4)	0.067 (3)	0.144 (3)
H14A	0.948650	0.313743	0.173864	0.080*	0.144 (3)
C13A	0.7644 (17)	0.3922 (19)	0.2048 (5)	0.065 (4)	0.144 (3)
H13A	0.715048	0.398135	0.170716	0.078*	0.144 (3)
C12A	0.6978 (13)	0.4338 (17)	0.2528 (6)	0.058 (4)	0.144 (3)
H12A	0.603011	0.468018	0.251502	0.070*	0.144 (3)
C21A	0.537 (2)	0.426 (4)	0.3452 (17)	0.059 (6)	0.171 (14)
C22A	0.418 (3)	0.506 (3)	0.3406 (15)	0.057 (5)	0.171 (14)
H22A	0.428916	0.597581	0.342072	0.069*	0.171 (14)
C23A	0.282 (3)	0.453 (3)	0.3337 (11)	0.059 (5)	0.171 (14)
H23A	0.199892	0.507319	0.330530	0.071*	0.171 (14)
C24A	0.265 (2)	0.319 (3)	0.3315 (9)	0.061 (5)	0.171 (14)
H24A	0.172414	0.282540	0.326794	0.073*	0.171 (14)
C25A	0.385 (3)	0.239 (3)	0.3361 (11)	0.061 (5)	0.171 (14)
H25A	0.373959	0.148020	0.334601	0.073*	0.171 (14)
C26A	0.521 (2)	0.293 (3)	0.3430 (15)	0.061 (5)	0.171 (14)
H26A	0.602985	0.238280	0.346143	0.073*	0.171 (14)
C31A	0.680 (3)	0.6295 (15)	0.3580 (9)	0.059 (5)	0.171 (14)
C32A	0.705 (3)	0.7055 (17)	0.3119 (7)	0.061 (4)	0.171 (14)
H32A	0.727266	0.665957	0.277731	0.073*	0.171 (14)
C33A	0.699 (3)	0.8395 (16)	0.3159 (6)	0.062 (4)	0.171 (14)
H33A	0.715935	0.891478	0.284434	0.074*	0.171 (14)
C34A	0.667 (3)	0.8974 (16)	0.3660 (9)	0.061 (4)	0.171 (14)
H34A	0.661990	0.988945	0.368678	0.074*	0.171 (14)
C35A	0.641 (3)	0.821 (2)	0.4120 (7)	0.060 (5)	0.171 (14)
H35A	0.619376	0.860892	0.446218	0.072*	0.171 (14)
C36A	0.648 (3)	0.687 (2)	0.4080 (8)	0.059 (5)	0.171 (14)
H36A	0.630707	0.635371	0.439516	0.071*	0.171 (14)
C18	0.708 (2)	0.389 (3)	0.2571 (9)	0.035 (4)	0.093 (4)
H18	0.612033	0.359189	0.261294	0.043*	0.093 (4)
C1D	0.776 (2)	0.452 (3)	0.3004 (7)	0.032 (4)	0.093 (4)
C1C	0.917 (2)	0.496 (2)	0.2943 (6)	0.035 (4)	0.093 (4)
H1C	0.963353	0.538977	0.323864	0.042*	0.093 (4)
C1B	0.9888 (18)	0.478 (2)	0.2449 (7)	0.038 (4)	0.093 (4)
H1B	1.084821	0.507939	0.240721	0.045*	0.093 (4)
C1A	0.921 (2)	0.415 (2)	0.2016 (5)	0.037 (4)	0.093 (4)
H1AA	0.969896	0.402526	0.167864	0.044*	0.093 (4)
C19	0.780 (2)	0.371 (2)	0.2077 (7)	0.038 (4)	0.093 (4)
H19	0.733503	0.328150	0.178149	0.046*	0.093 (4)
Cl5	0.9214 (7)	0.1498 (9)	0.3459 (3)	0.0736 (19)	0.1
Cl6	0.7883 (10)	0.1174 (7)	0.2394 (4)	0.079 (2)	0.1
C20	0.941 (2)	0.161 (2)	0.2748 (9)	0.062 (7)	0.1
H20A	0.966618	0.251690	0.265168	0.074*	0.1
H20B	1.022095	0.105311	0.263115	0.074*	0.1

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0504 (8)	0.0294 (6)	0.0498 (8)	0.0032 (6)	−0.0004 (7)	0.0033 (6)
O2	0.0856 (13)	0.0333 (7)	0.0616 (10)	−0.0052 (8)	−0.0205 (10)	−0.0058 (7)
O3	0.0399 (8)	0.0427 (8)	0.0421 (8)	−0.0027 (6)	−0.0075 (6)	0.0033 (6)
O4	0.0437 (8)	0.0261 (6)	0.0653 (9)	0.0015 (6)	0.0052 (7)	−0.0036 (6)
N1	0.0383 (8)	0.0368 (8)	0.0326 (8)	0.0011 (7)	−0.0038 (7)	−0.0025 (6)
C1	0.0516 (12)	0.0302 (10)	0.0397 (10)	0.0019 (9)	0.0002 (9)	−0.0060 (8)
C2	0.0434 (10)	0.0285 (9)	0.0337 (9)	0.0031 (8)	−0.0036 (8)	−0.0015 (7)
C3	0.0463 (11)	0.0283 (9)	0.0342 (9)	−0.0001 (8)	0.0004 (8)	0.0006 (7)
C4	0.0425 (10)	0.0290 (9)	0.0261 (8)	0.0018 (8)	−0.0004 (8)	−0.0005 (7)
C5	0.0374 (10)	0.0330 (10)	0.0379 (10)	−0.0041 (8)	−0.0004 (8)	−0.0028 (8)
C6	0.0362 (10)	0.0344 (10)	0.0404 (10)	0.0042 (8)	0.0008 (8)	−0.0027 (8)
C7	0.0406 (10)	0.0286 (9)	0.0349 (9)	−0.0007 (8)	0.0014 (8)	−0.0013 (7)
C8	0.0359 (10)	0.0335 (10)	0.0459 (11)	−0.0024 (8)	0.0001 (8)	−0.0029 (8)
C9	0.0373 (10)	0.0335 (10)	0.0394 (10)	0.0041 (8)	−0.0016 (8)	−0.0031 (8)
C10	0.0388 (10)	0.0437 (11)	0.0290 (9)	0.0043 (9)	−0.0021 (8)	−0.0043 (8)
C17	0.0424 (11)	0.0296 (9)	0.0329 (9)	0.0041 (8)	−0.0028 (8)	−0.0063 (8)
C11	0.044 (2)	0.048 (2)	0.0321 (16)	0.0104 (14)	−0.0009 (13)	0.0011 (13)
C16	0.0424 (15)	0.0514 (19)	0.0373 (15)	0.0053 (16)	0.0002 (12)	0.0043 (14)
C15	0.0467 (16)	0.076 (3)	0.0437 (16)	0.0019 (17)	0.0021 (13)	0.0114 (18)
C14	0.055 (2)	0.096 (3)	0.0365 (19)	0.011 (2)	0.0111 (15)	0.0046 (19)
C13	0.055 (3)	0.087 (3)	0.0361 (16)	0.014 (2)	0.0060 (18)	−0.0078 (17)
C12	0.050 (2)	0.054 (2)	0.0350 (19)	0.0054 (17)	0.0036 (15)	−0.0035 (15)
C21	0.0434 (16)	0.0433 (19)	0.0258 (15)	−0.0003 (13)	−0.0045 (13)	−0.0050 (12)
C22	0.042 (2)	0.054 (2)	0.0400 (18)	0.0022 (16)	−0.0021 (14)	−0.0071 (17)
C23	0.0427 (17)	0.077 (4)	0.0431 (18)	0.001 (2)	−0.0019 (13)	−0.009 (2)
C24	0.052 (2)	0.072 (3)	0.0372 (15)	−0.020 (2)	−0.0024 (15)	−0.0076 (18)
C25	0.071 (3)	0.051 (2)	0.0350 (16)	−0.012 (2)	−0.0099 (18)	−0.0046 (15)
C26	0.056 (2)	0.0442 (17)	0.0348 (16)	−0.0034 (16)	−0.0097 (17)	−0.0046 (13)
C31	0.0360 (18)	0.0362 (14)	0.0306 (15)	0.0009 (13)	−0.0036 (12)	0.0024 (12)
C32	0.066 (3)	0.0499 (17)	0.0298 (13)	0.0085 (16)	−0.0052 (15)	0.0031 (12)
C33	0.067 (3)	0.0477 (16)	0.0419 (15)	0.0102 (16)	−0.0011 (16)	0.0167 (13)
C34	0.046 (2)	0.0342 (15)	0.0499 (18)	0.0026 (12)	0.0017 (13)	0.0069 (12)
C35	0.0308 (16)	0.0333 (14)	0.0389 (15)	0.0014 (12)	−0.0005 (12)	0.0019 (12)
C36	0.0298 (16)	0.0326 (15)	0.0310 (14)	0.0022 (11)	−0.0001 (11)	0.0032 (10)
C11A	0.054 (6)	0.076 (8)	0.040 (6)	0.023 (6)	0.006 (5)	0.008 (5)
C16A	0.059 (6)	0.081 (7)	0.047 (6)	0.020 (6)	0.006 (5)	−0.004 (5)
C15A	0.065 (6)	0.086 (7)	0.050 (6)	0.020 (6)	0.006 (5)	−0.003 (5)
C14A	0.067 (7)	0.086 (7)	0.049 (6)	0.022 (6)	0.009 (5)	0.001 (5)
C13A	0.067 (7)	0.082 (8)	0.047 (6)	0.025 (6)	0.006 (6)	0.006 (6)
C12A	0.061 (7)	0.074 (7)	0.040 (6)	0.028 (6)	0.007 (6)	0.010 (5)
C21A	0.063 (9)	0.071 (11)	0.043 (7)	0.005 (8)	−0.016 (6)	−0.009 (7)
C22A	0.058 (9)	0.073 (11)	0.042 (7)	0.005 (8)	−0.019 (6)	−0.006 (8)
C23A	0.062 (8)	0.072 (11)	0.043 (7)	0.007 (8)	−0.017 (5)	−0.005 (7)
C24A	0.065 (8)	0.071 (11)	0.046 (7)	0.008 (8)	−0.013 (6)	−0.007 (7)
C25A	0.067 (9)	0.070 (11)	0.047 (7)	0.007 (8)	−0.013 (6)	−0.007 (7)
C26A	0.066 (9)	0.072 (11)	0.045 (7)	0.009 (8)	−0.013 (6)	−0.008 (7)
C31A	0.057 (9)	0.071 (8)	0.049 (7)	−0.009 (7)	0.007 (6)	0.005 (7)
C32A	0.062 (8)	0.070 (7)	0.050 (6)	−0.009 (7)	0.006 (6)	0.005 (6)
C33A	0.064 (8)	0.070 (7)	0.051 (6)	−0.010 (7)	0.006 (6)	0.006 (6)
C34A	0.060 (8)	0.067 (8)	0.057 (7)	−0.010 (6)	0.005 (6)	0.004 (6)
C35A	0.057 (8)	0.069 (8)	0.055 (7)	−0.008 (7)	0.006 (6)	0.003 (7)
C36A	0.055 (9)	0.069 (8)	0.053 (7)	−0.007 (7)	0.007 (6)	0.006 (7)
C18	0.045 (9)	0.048 (8)	0.013 (7)	0.012 (7)	0.014 (6)	0.002 (6)
C1D	0.040 (9)	0.045 (8)	0.011 (7)	0.014 (7)	0.013 (6)	0.011 (6)
C1C	0.045 (9)	0.047 (8)	0.015 (6)	0.015 (7)	0.008 (6)	0.005 (6)
C1B	0.049 (9)	0.049 (8)	0.015 (6)	0.012 (7)	0.009 (6)	0.003 (6)
C1A	0.052 (9)	0.046 (8)	0.013 (6)	0.011 (7)	0.013 (6)	0.002 (6)
C19	0.051 (9)	0.048 (8)	0.016 (7)	0.010 (7)	0.012 (7)	−0.001 (6)
Cl5	0.052 (3)	0.090 (5)	0.079 (4)	−0.011 (4)	−0.015 (3)	0.016 (4)
Cl6	0.089 (5)	0.050 (3)	0.097 (5)	−0.002 (3)	−0.030 (4)	−0.010 (3)
C20	0.051 (13)	0.037 (11)	0.10 (2)	0.004 (11)	−0.026 (14)	−0.001 (13)

Geometric parameters (Å, º)

O1—C1	1.334 (3)	C32—C33	1.380 (4)
O1—H1	0.8402	C32—H32	0.9500
O2—C1	1.210 (3)	C33—C34	1.383 (4)
O3—C17	1.231 (2)	C33—H33	0.9500
O4—C7	1.373 (2)	C34—C35	1.376 (4)
O4—H4	0.8400	C34—H34	0.9500
N1—C17	1.341 (3)	C35—C36	1.392 (3)
N1—C2	1.452 (2)	C35—H35	0.9500
N1—H1A	0.8800	C36—H36	0.9500
C1—C2	1.519 (3)	C11A—C16A	1.3900
C2—C3	1.541 (3)	C11A—C12A	1.3900
C2—H2	1.0000	C16A—C15A	1.3900
C3—C4	1.509 (2)	C16A—H16A	0.9500
C3—H3A	0.9900	C15A—C14A	1.3900
C3—H3B	0.9900	C15A—H15A	0.9500
C4—C5	1.387 (3)	C14A—C13A	1.3900
C4—C9	1.390 (3)	C14A—H14A	0.9500
C5—C6	1.393 (3)	C13A—C12A	1.3900
C5—H5	0.9500	C13A—H13A	0.9500
C6—C7	1.381 (3)	C12A—H12A	0.9500
C6—H6	0.9500	C21A—C22A	1.3900
C7—C8	1.385 (3)	C21A—C26A	1.3900
C8—C9	1.386 (3)	C22A—C23A	1.3900
C8—H8	0.9500	C22A—H22A	0.9500
C9—H9	0.9500	C23A—C24A	1.3900
C10—C31A	1.468 (17)	C23A—H23A	0.9500
C10—C1D	1.514 (12)	C24A—C25A	1.3900
C10—C11A	1.536 (9)	C24A—H24A	0.9500
C10—C21	1.536 (5)	C25A—C26A	1.3900
C10—C31	1.558 (4)	C25A—H25A	0.9500
C10—C17	1.564 (3)	C26A—H26A	0.9500
C10—C21A	1.571 (19)	C31A—C32A	1.3900
C10—C11	1.598 (3)	C31A—C36A	1.3900
C11—C16	1.3900	C32A—C33A	1.3900
C11—C12	1.3900	C32A—H32A	0.9500
C16—C15	1.3900	C33A—C34A	1.3900
C16—H16	0.9500	C33A—H33A	0.9500
C15—C14	1.3900	C34A—C35A	1.3900
C15—H15	0.9500	C34A—H34A	0.9500
C14—C13	1.3900	C35A—C36A	1.3900
C14—H14	0.9500	C35A—H35A	0.9500
C13—C12	1.3900	C36A—H36A	0.9500
C13—H13	0.9500	C18—C1D	1.3900
C12—H12	0.9500	C18—C19	1.3900
C21—C22	1.386 (4)	C18—H18	0.9500
C21—C26	1.400 (4)	C1D—C1C	1.3900
C22—C23	1.393 (5)	C1C—C1B	1.3900
C22—H22	0.9500	C1C—H1C	0.9500
C23—C24	1.374 (5)	C1B—C1A	1.3900
C23—H23	0.9500	C1B—H1B	0.9500
C24—C25	1.379 (5)	C1A—C19	1.3900
C24—H24	0.9500	C1A—H1AA	0.9500
C25—C26	1.380 (5)	C19—H19	0.9500
C25—H25	0.9500	Cl5—C20	1.74 (2)
C26—H26	0.9500	Cl6—C20	1.724 (19)
C31—C36	1.389 (3)	C20—H20A	0.9900
C31—C32	1.395 (4)	C20—H20B	0.9900
C1—O1—H1	109.5	C33—C32—C31	121.6 (3)
C7—O4—H4	109.5	C33—C32—H32	119.2
C17—N1—C2	123.06 (17)	C31—C32—H32	119.2
C17—N1—H1A	118.5	C32—C33—C34	120.4 (2)
C2—N1—H1A	118.5	C32—C33—H33	119.8
O2—C1—O1	124.5 (2)	C34—C33—H33	119.8
O2—C1—C2	123.6 (2)	C35—C34—C33	119.1 (3)
O1—C1—C2	111.74 (18)	C35—C34—H34	120.5
N1—C2—C1	109.85 (16)	C33—C34—H34	120.5
N1—C2—C3	111.92 (16)	C34—C35—C36	120.4 (2)
C1—C2—C3	105.32 (16)	C34—C35—H35	119.8
N1—C2—H2	109.9	C36—C35—H35	119.8
C1—C2—H2	109.9	C31—C36—C35	121.4 (2)
C3—C2—H2	109.9	C31—C36—H36	119.3
C4—C3—C2	114.29 (16)	C35—C36—H36	119.3
C4—C3—H3A	108.7	C16A—C11A—C12A	120.0
C2—C3—H3A	108.7	C16A—C11A—C10	125.3 (9)
C4—C3—H3B	108.7	C12A—C11A—C10	114.3 (9)
C2—C3—H3B	108.7	C11A—C16A—C15A	120.0
H3A—C3—H3B	107.6	C11A—C16A—H16A	120.0
C5—C4—C9	118.13 (16)	C15A—C16A—H16A	120.0
C5—C4—C3	120.29 (18)	C14A—C15A—C16A	120.0
C9—C4—C3	121.56 (18)	C14A—C15A—H15A	120.0
C4—C5—C6	121.26 (18)	C16A—C15A—H15A	120.0
C4—C5—H5	119.4	C15A—C14A—C13A	120.0
C6—C5—H5	119.4	C15A—C14A—H14A	120.0
C7—C6—C5	119.39 (19)	C13A—C14A—H14A	120.0
C7—C6—H6	120.3	C14A—C13A—C12A	120.0
C5—C6—H6	120.3	C14A—C13A—H13A	120.0
O4—C7—C6	121.59 (18)	C12A—C13A—H13A	120.0
O4—C7—C8	118.01 (18)	C13A—C12A—C11A	120.0
C6—C7—C8	120.39 (17)	C13A—C12A—H12A	120.0
C7—C8—C9	119.49 (19)	C11A—C12A—H12A	120.0
C7—C8—H8	120.3	C22A—C21A—C26A	120.0
C9—C8—H8	120.3	C22A—C21A—C10	119 (2)
C8—C9—C4	121.34 (18)	C26A—C21A—C10	121 (2)
C8—C9—H9	119.3	C21A—C22A—C23A	120.0
C4—C9—H9	119.3	C21A—C22A—H22A	120.0
C31A—C10—C11A	123.1 (11)	C23A—C22A—H22A	120.0
C21—C10—C31	112.1 (3)	C24A—C23A—C22A	120.0
C31A—C10—C17	105.0 (10)	C24A—C23A—H23A	120.0
C1D—C10—C17	109.6 (10)	C22A—C23A—H23A	120.0
C11A—C10—C17	105.1 (5)	C23A—C24A—C25A	120.0
C21—C10—C17	110.3 (3)	C23A—C24A—H24A	120.0
C31—C10—C17	106.4 (2)	C25A—C24A—H24A	120.0
C31A—C10—C21A	110.7 (18)	C24A—C25A—C26A	120.0
C11A—C10—C21A	100.9 (17)	C24A—C25A—H25A	120.0
C17—C10—C21A	111.9 (15)	C26A—C25A—H25A	120.0
C21—C10—C11	112.9 (3)	C25A—C26A—C21A	120.0
C31—C10—C11	103.6 (2)	C25A—C26A—H26A	120.0
C17—C10—C11	111.19 (18)	C21A—C26A—H26A	120.0
O3—C17—N1	122.29 (19)	C32A—C31A—C36A	120.0
O3—C17—C10	121.36 (19)	C32A—C31A—C10	117.1 (14)
N1—C17—C10	116.24 (17)	C36A—C31A—C10	122.9 (14)
C16—C11—C12	120.0	C31A—C32A—C33A	120.0
C16—C11—C10	119.03 (18)	C31A—C32A—H32A	120.0
C12—C11—C10	120.94 (18)	C33A—C32A—H32A	120.0
C11—C16—C15	120.0	C32A—C33A—C34A	120.0
C11—C16—H16	120.0	C32A—C33A—H33A	120.0
C15—C16—H16	120.0	C34A—C33A—H33A	120.0
C14—C15—C16	120.0	C35A—C34A—C33A	120.0
C14—C15—H15	120.0	C35A—C34A—H34A	120.0
C16—C15—H15	120.0	C33A—C34A—H34A	120.0
C15—C14—C13	120.0	C34A—C35A—C36A	120.0
C15—C14—H14	120.0	C34A—C35A—H35A	120.0
C13—C14—H14	120.0	C36A—C35A—H35A	120.0
C14—C13—C12	120.0	C35A—C36A—C31A	120.0
C14—C13—H13	120.0	C35A—C36A—H36A	120.0
C12—C13—H13	120.0	C31A—C36A—H36A	120.0
C13—C12—C11	120.0	C1D—C18—C19	120.0
C13—C12—H12	120.0	C1D—C18—H18	120.0
C11—C12—H12	120.0	C19—C18—H18	120.0
C22—C21—C26	117.9 (3)	C18—C1D—C1C	120.0
C22—C21—C10	123.4 (4)	C18—C1D—C10	119.7 (14)
C26—C21—C10	118.7 (4)	C1C—C1D—C10	119.7 (14)
C21—C22—C23	120.7 (3)	C1B—C1C—C1D	120.0
C21—C22—H22	119.7	C1B—C1C—H1C	120.0
C23—C22—H22	119.7	C1D—C1C—H1C	120.0
C24—C23—C22	120.4 (3)	C1C—C1B—C1A	120.0
C24—C23—H23	119.8	C1C—C1B—H1B	120.0
C22—C23—H23	119.8	C1A—C1B—H1B	120.0
C23—C24—C25	119.8 (3)	C19—C1A—C1B	120.0
C23—C24—H24	120.1	C19—C1A—H1AA	120.0
C25—C24—H24	120.1	C1B—C1A—H1AA	120.0
C24—C25—C26	120.0 (3)	C1A—C19—C18	120.0
C24—C25—H25	120.0	C1A—C19—H19	120.0
C26—C25—H25	120.0	C18—C19—H19	120.0
C25—C26—C21	121.2 (3)	Cl6—C20—Cl5	112.9 (14)
C25—C26—H26	119.4	Cl6—C20—H20A	109.0
C21—C26—H26	119.4	Cl5—C20—H20A	109.0
C36—C31—C32	117.1 (2)	Cl6—C20—H20B	109.0
C36—C31—C10	122.8 (3)	Cl5—C20—H20B	109.0
C32—C31—C10	120.1 (3)	H20A—C20—H20B	107.8

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4···O3^i	0.84	1.91	2.729 (2)	166
C16A^b—H16^Ab···O3	0.95	2.04	2.708 (10)	126
O1—H1···O4^ii	0.84	1.89	2.700 (2)	161

Symmetry codes: (i) x−1/2, −y+3/2, −z+1; (ii) x, y−1, z.

N-Triphenylacetyl-L-tyrosine chloroform sesquisolvate (V)

Crystal data

C29H25NO4·1.5CHCl3	F(000) = 1300
Mr = 630.55	Dx = 1.407 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54184 Å
a = 10.00099 (16) Å	Cell parameters from 7060 reflections
b = 9.33129 (13) Å	θ = 2.8–75.5°
c = 31.8959 (5) Å	µ = 4.33 mm^−1
β = 90.4958 (13)°	T = 130 K
V = 2976.48 (8) Å^3	Needle, colourless
Z = 4	0.35 × 0.02 × 0.02 mm

Data collection

Rigaku SuperNova Single Source diffractometer with an Atlas detector	6149 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	4806 reflections with I > 2σ(I)
Detector resolution: 10.5384 pixels mm^-1	Rint = 0.046
ω scans	θmax = 76.3°, θmin = 4.4°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	h = −12→12
Tmin = 0.773, Tmax = 1.000	k = −11→11
20990 measured reflections	l = −39→31

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.058	H-atom parameters constrained
wR(F^2) = 0.158	w = 1/[σ^2(Fo^2) + (0.0672P)^2 + 2.6801P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max < 0.001
6149 reflections	Δρmax = 0.84 e Å^−3
372 parameters	Δρmin = −0.84 e Å^−3
0 restraints

Special details

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. The diffraction data for all monocrystals were collected at 130 K with an Oxford Diffraction SuperNova diffractometer using Cu Kα radiation (λ = 1.54184 Å). The intensity data were collected and processed with the use of CrysAlis PRO software (1.171.40.67a). The structures were solved by direct methods with the program SHELXT2018 (Sheldrick, 2015b) and refined by full-matrix least-squares method on F² with SHELXL2018 (Sheldrick, 2015a).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1	0.5998 (2)	0.9027 (2)	0.46371 (7)	0.0463 (5)
H1	0.601302	0.962677	0.483333	0.070*
O2	0.3801 (2)	0.9031 (2)	0.47625 (6)	0.0394 (5)
O3	0.3674 (2)	0.9053 (2)	0.36910 (7)	0.0449 (5)
O4	0.5463 (2)	0.1021 (2)	0.35165 (7)	0.0413 (5)
H4	0.484214	0.044147	0.356663	0.062*
N1	0.3431 (2)	0.7112 (2)	0.40825 (7)	0.0301 (5)
H1A	0.291906	0.639579	0.416128	0.036*
C1	0.4771 (3)	0.8568 (3)	0.45795 (9)	0.0331 (6)
C2	0.4731 (3)	0.7304 (3)	0.42790 (8)	0.0316 (5)
H2	0.541510	0.745176	0.405637	0.038*
C3	0.5103 (3)	0.5967 (3)	0.45362 (9)	0.0370 (6)
H3A	0.597385	0.613108	0.467836	0.044*
H3B	0.442259	0.581654	0.475536	0.044*
C4	0.5197 (3)	0.4633 (3)	0.42706 (8)	0.0339 (6)
C5	0.6186 (3)	0.4493 (3)	0.39726 (10)	0.0397 (6)
H5	0.682056	0.524066	0.393959	0.048*
C6	0.6271 (3)	0.3283 (3)	0.37208 (10)	0.0403 (6)
H6	0.694858	0.321024	0.351502	0.048*
C7	0.5353 (3)	0.2179 (3)	0.37729 (9)	0.0324 (5)
C8	0.4369 (3)	0.2292 (3)	0.40749 (8)	0.0333 (6)
H8	0.375020	0.153300	0.411435	0.040*
C9	0.4292 (3)	0.3518 (3)	0.43191 (9)	0.0358 (6)
H9	0.360923	0.359684	0.452293	0.043*
C10	0.1607 (3)	0.7723 (3)	0.35860 (8)	0.0268 (5)
C11	0.1290 (3)	0.6107 (3)	0.36165 (7)	0.0268 (5)
C12	0.2152 (3)	0.5126 (3)	0.34268 (8)	0.0305 (5)
H12	0.292339	0.546646	0.328622	0.037*
C13	0.1901 (3)	0.3663 (3)	0.34406 (8)	0.0324 (6)
H13	0.248892	0.301274	0.330592	0.039*
C14	0.0790 (3)	0.3150 (3)	0.36510 (8)	0.0341 (6)
H14	0.061542	0.215049	0.366187	0.041*
C15	−0.0058 (3)	0.4106 (3)	0.38444 (9)	0.0367 (6)
H15	−0.081616	0.375530	0.398984	0.044*
C16	0.0178 (3)	0.5579 (3)	0.38298 (8)	0.0322 (5)
H16	−0.041531	0.622201	0.396466	0.039*
C17	0.3000 (3)	0.8006 (3)	0.37836 (8)	0.0282 (5)
C21	0.1579 (3)	0.8235 (3)	0.31226 (8)	0.0291 (5)
C26	0.1170 (3)	0.7361 (3)	0.27944 (8)	0.0336 (6)
H26	0.095988	0.638519	0.284794	0.040*
C25	0.1060 (3)	0.7894 (3)	0.23847 (9)	0.0405 (6)
H25	0.077869	0.727710	0.216400	0.049*
C24	0.1357 (3)	0.9306 (3)	0.22998 (9)	0.0425 (7)
H24	0.128782	0.966498	0.202176	0.051*
C23	0.1759 (3)	1.0197 (3)	0.26266 (10)	0.0421 (7)
H23	0.196655	1.117189	0.257109	0.050*
C22	0.1860 (3)	0.9676 (3)	0.30334 (9)	0.0368 (6)
H22	0.212161	1.030244	0.325400	0.044*
C31	0.0595 (3)	0.8657 (3)	0.38274 (8)	0.0300 (5)
C32	−0.0672 (3)	0.8882 (3)	0.36508 (10)	0.0399 (6)
H32	−0.089783	0.843632	0.339185	0.048*
C33	−0.1601 (3)	0.9741 (4)	0.38467 (11)	0.0473 (7)
H33	−0.245923	0.987401	0.372282	0.057*
C34	−0.1290 (3)	1.0410 (3)	0.42226 (10)	0.0444 (7)
H34	−0.192696	1.100561	0.435671	0.053*
C35	−0.0040 (4)	1.0199 (3)	0.44000 (10)	0.0437 (7)
H35	0.018509	1.065962	0.465659	0.052*
C36	0.0896 (3)	0.9314 (3)	0.42055 (9)	0.0360 (6)
H36	0.174545	0.916196	0.433375	0.043*
Cl1	0.71493 (10)	0.92450 (10)	0.26976 (3)	0.0571 (2)
Cl2	0.58506 (12)	0.69569 (12)	0.31441 (3)	0.0687 (3)
Cl3	0.49741 (10)	0.77083 (14)	0.23118 (3)	0.0708 (3)
C40	0.5626 (4)	0.8377 (4)	0.27843 (11)	0.0516 (8)
H40	0.497784	0.908009	0.290376	0.062*
Cl4	0.12260 (18)	0.5933 (2)	0.49947 (5)	0.1123 (5)
C41	0.0573 (10)	0.4262 (12)	0.4899 (3)	0.081 (3)	0.5
H41	0.070867	0.404577	0.460795	0.097*	0.5
Cl5	0.1347 (2)	0.3002 (2)	0.51810 (5)	0.0620 (5)	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0349 (10)	0.0471 (12)	0.0570 (13)	−0.0091 (9)	−0.0027 (9)	−0.0248 (10)
O2	0.0352 (10)	0.0398 (11)	0.0432 (11)	−0.0020 (9)	−0.0058 (8)	−0.0130 (9)
O3	0.0416 (11)	0.0326 (10)	0.0602 (13)	−0.0119 (9)	−0.0124 (10)	0.0107 (9)
O4	0.0419 (11)	0.0291 (10)	0.0531 (12)	−0.0047 (8)	0.0088 (9)	−0.0094 (9)
N1	0.0346 (11)	0.0241 (10)	0.0315 (11)	−0.0045 (9)	−0.0084 (9)	−0.0009 (8)
C1	0.0357 (14)	0.0280 (12)	0.0356 (13)	−0.0017 (11)	−0.0084 (11)	−0.0027 (11)
C2	0.0366 (14)	0.0268 (12)	0.0311 (12)	−0.0001 (11)	−0.0082 (10)	−0.0032 (10)
C3	0.0464 (16)	0.0293 (13)	0.0350 (14)	0.0042 (12)	−0.0136 (12)	−0.0024 (11)
C4	0.0399 (14)	0.0273 (12)	0.0343 (13)	0.0030 (11)	−0.0144 (11)	0.0010 (11)
C5	0.0361 (14)	0.0257 (13)	0.0570 (18)	−0.0046 (11)	−0.0069 (13)	0.0025 (12)
C6	0.0339 (14)	0.0330 (14)	0.0540 (17)	−0.0017 (12)	0.0053 (12)	−0.0021 (13)
C7	0.0331 (13)	0.0240 (12)	0.0399 (14)	0.0020 (10)	−0.0044 (11)	−0.0002 (10)
C8	0.0368 (14)	0.0272 (12)	0.0360 (14)	−0.0001 (11)	−0.0024 (11)	0.0023 (11)
C9	0.0416 (15)	0.0326 (13)	0.0332 (13)	0.0019 (12)	−0.0026 (11)	0.0003 (11)
C10	0.0303 (12)	0.0230 (11)	0.0271 (12)	−0.0020 (9)	−0.0038 (9)	−0.0012 (9)
C11	0.0319 (12)	0.0237 (11)	0.0247 (11)	−0.0045 (10)	−0.0075 (9)	0.0001 (9)
C12	0.0331 (13)	0.0286 (12)	0.0298 (12)	−0.0033 (10)	−0.0025 (10)	−0.0007 (10)
C13	0.0399 (14)	0.0257 (12)	0.0315 (13)	−0.0007 (11)	−0.0072 (11)	−0.0025 (10)
C14	0.0446 (15)	0.0231 (12)	0.0344 (13)	−0.0075 (11)	−0.0072 (11)	0.0033 (10)
C15	0.0381 (14)	0.0349 (14)	0.0371 (14)	−0.0099 (12)	0.0004 (11)	0.0047 (12)
C16	0.0365 (14)	0.0292 (13)	0.0308 (13)	−0.0038 (11)	−0.0012 (10)	0.0009 (10)
C17	0.0321 (13)	0.0216 (11)	0.0308 (12)	−0.0013 (10)	−0.0023 (10)	−0.0022 (9)
C21	0.0302 (12)	0.0270 (12)	0.0299 (12)	0.0003 (10)	−0.0030 (10)	0.0034 (10)
C26	0.0412 (14)	0.0284 (13)	0.0312 (13)	−0.0008 (11)	−0.0056 (11)	0.0011 (10)
C25	0.0484 (17)	0.0420 (15)	0.0310 (14)	0.0041 (13)	−0.0072 (12)	0.0006 (12)
C24	0.0485 (17)	0.0459 (16)	0.0330 (14)	0.0069 (14)	−0.0015 (12)	0.0097 (13)
C23	0.0498 (17)	0.0326 (14)	0.0438 (16)	0.0026 (13)	0.0011 (13)	0.0108 (12)
C22	0.0427 (15)	0.0288 (13)	0.0387 (15)	−0.0003 (11)	−0.0026 (12)	0.0017 (11)
C31	0.0330 (13)	0.0241 (11)	0.0328 (13)	−0.0016 (10)	−0.0001 (10)	0.0020 (10)
C32	0.0364 (15)	0.0402 (15)	0.0430 (15)	0.0022 (12)	−0.0037 (12)	−0.0058 (13)
C33	0.0344 (15)	0.0461 (17)	0.062 (2)	0.0054 (13)	0.0015 (14)	−0.0003 (15)
C34	0.0485 (17)	0.0319 (14)	0.0531 (18)	0.0039 (13)	0.0132 (14)	0.0002 (13)
C35	0.0596 (19)	0.0354 (15)	0.0364 (15)	0.0048 (14)	0.0047 (13)	−0.0039 (12)
C36	0.0428 (15)	0.0311 (13)	0.0340 (14)	0.0026 (12)	−0.0024 (11)	−0.0010 (11)
Cl1	0.0670 (5)	0.0562 (5)	0.0481 (4)	−0.0089 (4)	−0.0007 (4)	−0.0055 (4)
Cl2	0.0845 (7)	0.0692 (6)	0.0526 (5)	0.0086 (5)	0.0197 (5)	0.0112 (4)
Cl3	0.0555 (5)	0.0964 (8)	0.0604 (5)	−0.0034 (5)	−0.0132 (4)	−0.0104 (5)
C40	0.0529 (19)	0.056 (2)	0.0462 (18)	0.0104 (16)	0.0047 (14)	−0.0040 (15)
Cl4	0.1073 (11)	0.1421 (15)	0.0876 (9)	0.0205 (10)	0.0117 (8)	0.0003 (9)
C41	0.091 (7)	0.102 (7)	0.050 (4)	0.028 (6)	0.030 (4)	0.017 (5)
Cl5	0.0652 (11)	0.0747 (12)	0.0461 (9)	−0.0163 (9)	0.0030 (7)	−0.0053 (8)

Geometric parameters (Å, º)

O1—C1	1.311 (3)	C14—H14	0.9500
O1—H1	0.8400	C15—C16	1.395 (4)
O2—C1	1.216 (4)	C15—H15	0.9500
O3—C17	1.224 (3)	C16—H16	0.9500
O4—C7	1.359 (3)	C21—C26	1.386 (4)
O4—H4	0.8400	C21—C22	1.404 (4)
N1—C17	1.335 (3)	C26—C25	1.401 (4)
N1—C2	1.449 (3)	C26—H26	0.9500
N1—H1A	0.8800	C25—C24	1.378 (4)
C1—C2	1.520 (4)	C25—H25	0.9500
C2—C3	1.538 (4)	C24—C23	1.390 (5)
C2—H2	1.0000	C24—H24	0.9500
C3—C4	1.509 (4)	C23—C22	1.388 (4)
C3—H3A	0.9900	C23—H23	0.9500
C3—H3B	0.9900	C22—H22	0.9500
C4—C5	1.383 (4)	C31—C36	1.384 (4)
C4—C9	1.388 (4)	C31—C32	1.398 (4)
C5—C6	1.389 (4)	C32—C33	1.380 (4)
C5—H5	0.9500	C32—H32	0.9500
C6—C7	1.391 (4)	C33—C34	1.385 (5)
C6—H6	0.9500	C33—H33	0.9500
C7—C8	1.387 (4)	C34—C35	1.382 (5)
C8—C9	1.386 (4)	C34—H34	0.9500
C8—H8	0.9500	C35—C36	1.398 (4)
C9—H9	0.9500	C35—H35	0.9500
C10—C11	1.544 (3)	C36—H36	0.9500
C10—C31	1.546 (4)	Cl1—C40	1.750 (4)
C10—C17	1.547 (3)	Cl2—C40	1.766 (4)
C10—C21	1.553 (3)	Cl3—C40	1.751 (4)
C11—C16	1.398 (4)	C40—H40	1.0000
C11—C12	1.399 (4)	Cl4—C41	1.717 (12)
C12—C13	1.389 (4)	Cl4—C41^i	1.843 (10)
C12—H12	0.9500	C41—Cl5	1.667 (9)
C13—C14	1.388 (4)	C41—C41^i	1.908 (18)
C13—H13	0.9500	C41—H41	0.9600
C14—C15	1.380 (4)
C1—O1—H1	109.5	C15—C16—C11	120.0 (3)
C7—O4—H4	109.5	C15—C16—H16	120.0
C17—N1—C2	121.0 (2)	C11—C16—H16	120.0
C17—N1—H1A	119.5	O3—C17—N1	119.7 (2)
C2—N1—H1A	119.5	O3—C17—C10	122.2 (2)
O2—C1—O1	124.5 (2)	N1—C17—C10	117.9 (2)
O2—C1—C2	124.2 (2)	C26—C21—C22	118.0 (2)
O1—C1—C2	111.2 (2)	C26—C21—C10	122.7 (2)
N1—C2—C1	112.8 (2)	C22—C21—C10	119.0 (2)
N1—C2—C3	110.0 (2)	C21—C26—C25	121.0 (3)
C1—C2—C3	106.8 (2)	C21—C26—H26	119.5
N1—C2—H2	109.1	C25—C26—H26	119.5
C1—C2—H2	109.1	C24—C25—C26	120.5 (3)
C3—C2—H2	109.1	C24—C25—H25	119.8
C4—C3—C2	112.7 (2)	C26—C25—H25	119.8
C4—C3—H3A	109.1	C25—C24—C23	119.1 (3)
C2—C3—H3A	109.1	C25—C24—H24	120.5
C4—C3—H3B	109.1	C23—C24—H24	120.5
C2—C3—H3B	109.1	C22—C23—C24	120.6 (3)
H3A—C3—H3B	107.8	C22—C23—H23	119.7
C5—C4—C9	118.4 (3)	C24—C23—H23	119.7
C5—C4—C3	120.8 (3)	C23—C22—C21	120.8 (3)
C9—C4—C3	120.8 (3)	C23—C22—H22	119.6
C4—C5—C6	121.5 (3)	C21—C22—H22	119.6
C4—C5—H5	119.3	C36—C31—C32	118.3 (3)
C6—C5—H5	119.3	C36—C31—C10	123.0 (2)
C5—C6—C7	119.3 (3)	C32—C31—C10	118.6 (2)
C5—C6—H6	120.4	C33—C32—C31	121.0 (3)
C7—C6—H6	120.4	C33—C32—H32	119.5
O4—C7—C8	122.7 (2)	C31—C32—H32	119.5
O4—C7—C6	117.3 (3)	C32—C33—C34	120.5 (3)
C8—C7—C6	119.9 (3)	C32—C33—H33	119.8
C9—C8—C7	119.8 (3)	C34—C33—H33	119.8
C9—C8—H8	120.1	C35—C34—C33	119.1 (3)
C7—C8—H8	120.1	C35—C34—H34	120.5
C8—C9—C4	121.1 (3)	C33—C34—H34	120.5
C8—C9—H9	119.5	C34—C35—C36	120.7 (3)
C4—C9—H9	119.5	C34—C35—H35	119.7
C11—C10—C31	112.5 (2)	C36—C35—H35	119.7
C11—C10—C17	109.0 (2)	C31—C36—C35	120.4 (3)
C31—C10—C17	107.0 (2)	C31—C36—H36	119.8
C11—C10—C21	111.0 (2)	C35—C36—H36	119.8
C31—C10—C21	107.1 (2)	Cl1—C40—Cl3	110.30 (19)
C17—C10—C21	110.1 (2)	Cl1—C40—Cl2	110.1 (2)
C16—C11—C12	118.4 (2)	Cl3—C40—Cl2	109.7 (2)
C16—C11—C10	122.7 (2)	Cl1—C40—H40	108.9
C12—C11—C10	118.9 (2)	Cl3—C40—H40	108.9
C13—C12—C11	121.1 (3)	Cl2—C40—H40	108.9
C13—C12—H12	119.4	C41—Cl4—C41^i	64.7 (5)
C11—C12—H12	119.4	Cl5—C41—Cl4	111.7 (6)
C14—C13—C12	120.0 (3)	Cl5—C41—Cl4^i	106.3 (5)
C14—C13—H13	120.0	Cl4—C41—Cl4^i	115.3 (5)
C12—C13—H13	120.0	Cl5—C41—C41^i	127.1 (7)
C15—C14—C13	119.4 (2)	Cl4—C41—C41^i	60.8 (6)
C15—C14—H14	120.3	Cl4^i—C41—C41^i	54.5 (5)
C13—C14—H14	120.3	Cl5—C41—H41	107.7
C14—C15—C16	121.1 (3)	Cl4—C41—H41	107.8
C14—C15—H15	119.5	Cl4^i—C41—H41	107.7
C16—C15—H15	119.5	C41^i—C41—H41	124.7
C17—N1—C2—C1	73.3 (3)	C11—C10—C17—O3	156.7 (3)
C17—N1—C2—C3	−167.6 (2)	C31—C10—C17—O3	−81.4 (3)
O2—C1—C2—N1	26.5 (4)	C21—C10—C17—O3	34.7 (3)
O1—C1—C2—N1	−157.8 (2)	C11—C10—C17—N1	−27.3 (3)
O2—C1—C2—C3	−94.4 (3)	C31—C10—C17—N1	94.6 (3)
O1—C1—C2—C3	81.2 (3)	C21—C10—C17—N1	−149.3 (2)
N1—C2—C3—C4	61.2 (3)	C11—C10—C21—C26	6.7 (3)
C1—C2—C3—C4	−176.1 (2)	C31—C10—C21—C26	−116.4 (3)
C2—C3—C4—C5	66.5 (3)	C17—C10—C21—C26	127.5 (3)
C2—C3—C4—C9	−113.4 (3)	C11—C10—C21—C22	−179.3 (2)
C9—C4—C5—C6	1.1 (4)	C31—C10—C21—C22	57.5 (3)
C3—C4—C5—C6	−178.9 (3)	C17—C10—C21—C22	−58.5 (3)
C4—C5—C6—C7	−0.9 (5)	C22—C21—C26—C25	1.0 (4)
C5—C6—C7—O4	179.3 (3)	C10—C21—C26—C25	175.0 (3)
C5—C6—C7—C8	−0.2 (4)	C21—C26—C25—C24	−0.1 (5)
O4—C7—C8—C9	−178.4 (3)	C26—C25—C24—C23	−0.4 (5)
C6—C7—C8—C9	1.1 (4)	C25—C24—C23—C22	−0.1 (5)
C7—C8—C9—C4	−0.9 (4)	C24—C23—C22—C21	1.0 (5)
C5—C4—C9—C8	−0.2 (4)	C26—C21—C22—C23	−1.5 (4)
C3—C4—C9—C8	179.7 (2)	C10—C21—C22—C23	−175.7 (3)
C31—C10—C11—C16	1.9 (3)	C11—C10—C31—C36	105.9 (3)
C17—C10—C11—C16	120.4 (3)	C17—C10—C31—C36	−13.8 (3)
C21—C10—C11—C16	−118.1 (3)	C21—C10—C31—C36	−131.9 (3)
C31—C10—C11—C12	−177.5 (2)	C11—C10—C31—C32	−75.9 (3)
C17—C10—C11—C12	−59.0 (3)	C17—C10—C31—C32	164.4 (2)
C21—C10—C11—C12	62.5 (3)	C21—C10—C31—C32	46.3 (3)
C16—C11—C12—C13	1.4 (4)	C36—C31—C32—C33	0.2 (4)
C10—C11—C12—C13	−179.1 (2)	C10—C31—C32—C33	−178.0 (3)
C11—C12—C13—C14	−1.1 (4)	C31—C32—C33—C34	0.5 (5)
C12—C13—C14—C15	0.2 (4)	C32—C33—C34—C35	−0.4 (5)
C13—C14—C15—C16	0.4 (4)	C33—C34—C35—C36	−0.5 (5)
C14—C15—C16—C11	0.0 (4)	C32—C31—C36—C35	−1.1 (4)
C12—C11—C16—C15	−0.9 (4)	C10—C31—C36—C35	177.1 (3)
C10—C11—C16—C15	179.7 (2)	C34—C35—C36—C31	1.3 (5)
C2—N1—C17—O3	−4.4 (4)	C41^i—Cl4—C41—Cl5	−121.5 (7)
C2—N1—C17—C10	179.5 (2)	C41^i—Cl4—C41—Cl4^i	0.000 (1)

Symmetry code: (i) −x, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O2^ii	0.84	1.81	2.643 (3)	175
O4—H4···O3^iii	0.84	1.79	2.628 (3)	173
C22—H22···O3	0.95	2.38	2.822 (4)	108

Symmetry codes: (ii) −x+1, −y+2, −z+1; (iii) x, y−1, z.