marc003

Crystal Structure Report for marc003

A specimen of C₂₈H₃₀O₇, approximate dimensions 0.287 mm x 0.310 mm x 0.322 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured.

The total exposure time was 1.12 hours. The frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. The integration of the data using a monoclinic unit cell yielded a total of 24462 reflections to a maximum θ angle of 27.61° (0.77 Å resolution), of which 5682 were independent (average redundancy 4.305, completeness = 99.9%, R_int = 6.04%, R_sig = 8.18%) and 3068 (54.00%) were greater than 2σ(F²). The final cell constants of a = 17.280(3) Å, b = 6.9383(11) Å, c = 21.121(3) Å, β = 104.013(2)°, volume = 2456.9(7) Å³, are based upon the refinement of the XYZ-centroids of 2882 reflections above 20 σ(I) with 4.859° < 2θ < 48.12°. Data were corrected for absorption effects using the multi-scan method (SADABS). The ratio of minimum to maximum apparent transmission was 0.897. The calculated minimum and maximum transmission coefficients (based on crystal size) are 0.6685 and 0.7456.

The structure was solved and refined using the Bruker SHELXTL Software Package, using the space group P 1 21/c 1, with Z = 4 for the formula unit, C₂₈H₃₀O₇. The final anisotropic full-matrix least-squares refinement on F² with 335 variables converged at R1 = 4.56%, for the observed data and wR2 = 9.08% for all data. The goodness-of-fit was 0.823. The largest peak in the final difference electron density synthesis was 0.183 e^-/Å³ and the largest hole was -0.189 e^-/Å³ with an RMS deviation of 0.040 e^-/Å³. On the basis of the final model, the calculated density was 1.294 g/cm³ and F(000), 1016 e^-.

Table 1. Sample and crystal data for marc003.

Identification code	marc003
Chemical formula	C₂₈H₃₀O₇
Formula weight	478.52
Temperature	200(2) K
Wavelength	0.71073 Å
Crystal size	0.287 x 0.310 x 0.322 mm
Crystal system	monoclinic
Space group	P 1 21/c 1
Unit cell dimensions	a = 17.280(3) Å	α = 90°
	b = 6.9383(11) Å	β = 104.013(2)°
	c = 21.121(3) Å	γ = 90°
Volume	2456.9(7) Å³
Z	4
Density (calculated)	1.294 g/cm³
Absorption coefficient	0.093 mm^-1
F(000)	1016

Table 2. Data collection and structure refinement for marc003.

Theta range for data collection	1.99 to 27.61°
Index ranges	-22<=h<=22, -9<=k<=9, -26<=l<=27
Reflections collected	24462
Independent reflections	5682 [R(int) = 0.0604]
Coverage of independent reflections	99.9%
Absorption correction	multi-scan
Max. and min. transmission	0.7456 and 0.6685
Structure solution technique	direct methods
Structure solution program	SHELXS-97 (Sheldrick 2008)
Refinement method	Full-matrix least-squares on F²
Refinement program	SHELXL-2014/7 (Sheldrick, 2014)
Function minimized	Σ w(F_o² - F_c²)²
Data / restraints / parameters	5682 / 4 / 335
Goodness-of-fit on F²	0.823
Δ/σ_max	0.001
Final R indices	3068 data; I>2σ(I)	R1 = 0.0456, wR2 = 0.0803
	all data	R1 = 0.0928, wR2 = 0.0908
Weighting scheme	w=1/[σ²(F_o²)+(0.0348P)²] where P=(F_o²+2F_c²)/3
Largest diff. peak and hole	0.183 and -0.189 eÅ^-3
R.M.S. deviation from mean	0.040 eÅ^-3

Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å²) for marc003.

U(eq) is defined as one third of the trace of the orthogonalized U_ij tensor.

	x/a	y/b	z/c	U(eq)
C1	0.30210(9)	0.3423(2)	0.57717(8)	0.0264(4)
C2	0.36600(9)	0.2173(2)	0.55543(8)	0.0271(4)
C3	0.39955(9)	0.3613(2)	0.51330(8)	0.0294(4)
C4	0.32422(9)	0.4491(2)	0.47074(8)	0.0285(4)
C5	0.26531(9)	0.4705(2)	0.51589(8)	0.0279(4)
C6	0.19718(10)	0.3497(2)	0.63972(8)	0.0325(4)
C7	0.14275(9)	0.2705(2)	0.67070(8)	0.0344(4)
C8	0.13185(10)	0.0735(3)	0.66969(9)	0.0361(5)
C9	0.17476(11)	0.9608(3)	0.63650(10)	0.0439(5)
C10	0.22843(10)	0.0418(2)	0.60565(9)	0.0379(5)
C11	0.24166(9)	0.2400(2)	0.60709(8)	0.0264(4)
C12	0.0360(8)	0.0922(8)	0.7347(6)	0.076(3)
C12'	0.0701(16)	0.077(3)	0.7577(10)	0.076(3)
C13	0.49065(9)	0.2270(2)	0.65000(8)	0.0303(4)
C14	0.55103(9)	0.1365(2)	0.69522(8)	0.0309(4)
C15	0.55296(9)	0.9375(2)	0.69928(8)	0.0278(4)
C16	0.49174(10)	0.8309(2)	0.66113(8)	0.0320(4)
C17	0.43110(9)	0.9238(2)	0.61671(8)	0.0296(4)
C18	0.42943(9)	0.1227(2)	0.60910(8)	0.0263(4)
C19	0.63308(10)	0.6563(2)	0.73306(9)	0.0453(5)
C20	0.33595(10)	0.6382(2)	0.44007(8)	0.0305(4)
C21	0.2702(6)	0.8695(13)	0.3621(6)	0.0494(9)
C22	0.2203(4)	0.8550(7)	0.2940(2)	0.0789(16)
C21'	0.2706(11)	0.861(2)	0.3574(11)	0.0494(9)
C22'	0.1853(6)	0.8864(14)	0.3207(5)	0.0789(16)
C23	0.12608(10)	0.5931(3)	0.47233(9)	0.0427(5)
C24	0.04710(11)	0.5710(3)	0.43879(10)	0.0564(6)
C25	0.02038(12)	0.3957(4)	0.41311(10)	0.0575(6)
C26	0.07154(11)	0.2410(3)	0.42084(10)	0.0526(6)
C27	0.15036(10)	0.2632(3)	0.45421(9)	0.0425(5)
C28	0.17889(10)	0.4406(2)	0.48053(8)	0.0322(4)
O1	0.34484(6)	0.48152(14)	0.62339(5)	0.0298(3)
O2	0.32385(6)	0.07383(15)	0.51167(6)	0.0305(3)
O3	0.44239(6)	0.26796(17)	0.47261(6)	0.0380(3)
O4	0.39105(6)	0.74816(16)	0.45887(6)	0.0368(3)
O5	0.27420(7)	0.67619(17)	0.39004(6)	0.0463(4)
O6	0.08078(8)	0.97873(18)	0.69976(7)	0.0533(4)
O7	0.61855(6)	0.85770(15)	0.74201(5)	0.0351(3)

Table 4. Bond lengths (Å) for marc003.

C1-O1	1.4432(17)	C1-C11	1.521(2)
C1-C2	1.558(2)	C1-C5	1.572(2)
C2-O2	1.4318(17)	C2-C18	1.522(2)
C2-C3	1.541(2)	C3-O3	1.4192(18)
C3-C4	1.519(2)	C3-H3A	1.0
C4-C20	1.498(2)	C4-C5	1.561(2)
C4-H4	1.0	C5-C28	1.514(2)
C5-H5	1.0	C6-C11	1.379(2)
C6-C7	1.383(2)	C6-H6	0.95
C7-C8	1.379(2)	C7-H7	0.95
C8-O6	1.373(2)	C8-C9	1.380(2)
C9-C10	1.376(2)	C9-H9	0.95
C10-C11	1.393(2)	C10-H10	0.95
C12-O6	1.429(5)	C12-H12A	0.98
C12-H12B	0.98	C12-H12C	0.98
C12'-O6	1.451(13)	C12'-H12D	0.98
C12'-H12E	0.98	C12'-H12F	0.98
C13-C14	1.383(2)	C13-C18	1.395(2)
C13-H13	0.95	C14-C15	1.383(2)
C14-H14	0.95	C15-C16	1.380(2)
C15-O7	1.3822(17)	C16-C17	1.385(2)
C16-H16	0.95	C17-C18	1.388(2)
C17-H17	0.95	C19-O7	1.4404(19)
C19-H19A	0.98	C19-H19B	0.98
C19-H19C	0.98	C20-O4	1.2095(18)
C20-O5	1.3337(18)	C21-O5	1.461(7)
C21-C22	1.489(9)	C21-H21A	0.99
C21-H21B	0.99	C22-H22A	0.98
C22-H22B	0.98	C22-H22C	0.98
C21'-O5	1.447(13)	C21'-C22'	1.501(14)
C21'-H21C	0.99	C21'-H21D	0.99
C22'-H22D	0.98	C22'-H22E	0.98
C22'-H22F	0.98	C23-C28	1.380(2)
C23-C24	1.386(2)	C23-H23	0.95
C24-C25	1.365(3)	C24-H24	0.95
C25-C26	1.375(3)	C25-H25	0.95
C26-C27	1.382(2)	C26-H26	0.95
C27-C28	1.391(2)	C27-H27	0.95
O1-H1	0.84	O2-H2	0.84
O3-H3	0.84

Table 5. Bond angles (°) for marc003.

O1-C1-C11	108.76(13)	O1-C1-C2	106.78(12)
C11-C1-C2	118.03(13)	O1-C1-C5	102.51(12)
C11-C1-C5	115.12(12)	C2-C1-C5	104.27(13)
O2-C2-C18	110.03(12)	O2-C2-C3	106.36(13)
C18-C2-C3	113.96(13)	O2-C2-C1	106.92(12)
C18-C2-C1	117.04(14)	C3-C2-C1	101.67(12)
O3-C3-C4	108.83(13)	O3-C3-C2	112.23(13)
C4-C3-C2	102.33(12)	O3-C3-H3A	111.0
C4-C3-H3A	111.0	C2-C3-H3A	111.0
C20-C4-C3	114.89(13)	C20-C4-C5	110.95(13)
C3-C4-C5	105.59(13)	C20-C4-H4	108.4
C3-C4-H4	108.4	C5-C4-H4	108.4
C28-C5-C4	113.38(13)	C28-C5-C1	118.86(13)
C4-C5-C1	104.80(12)	C28-C5-H5	106.3
C4-C5-H5	106.3	C1-C5-H5	106.3
C11-C6-C7	122.82(16)	C11-C6-H6	118.6
C7-C6-H6	118.6	C8-C7-C6	119.50(16)
C8-C7-H7	120.2	C6-C7-H7	120.2
O6-C8-C7	124.61(17)	O6-C8-C9	116.61(16)
C7-C8-C9	118.78(17)	C10-C9-C8	121.02(17)
C10-C9-H9	119.5	C8-C9-H9	119.5
C9-C10-C11	121.26(17)	C9-C10-H10	119.4
C11-C10-H10	119.4	C6-C11-C10	116.59(16)
C6-C11-C1	118.15(15)	C10-C11-C1	125.24(15)
O6-C12-H12A	109.5	O6-C12-H12B	109.5
H12A-C12-H12B	109.5	O6-C12-H12C	109.5
H12A-C12-H12C	109.5	H12B-C12-H12C	109.5
O6-C12'-H12D	109.5	O6-C12'-H12E	109.5
H12D-C12'-H12E	109.5	O6-C12'-H12F	109.5
H12D-C12'-H12F	109.5	H12E-C12'-H12F	109.5
C14-C13-C18	121.62(15)	C14-C13-H13	119.2
C18-C13-H13	119.2	C13-C14-C15	119.91(15)
C13-C14-H14	120.0	C15-C14-H14	120.0
C16-C15-O7	123.92(15)	C16-C15-C14	119.71(15)
O7-C15-C14	116.37(14)	C15-C16-C17	119.56(15)
C15-C16-H16	120.2	C17-C16-H16	120.2
C16-C17-C18	122.16(15)	C16-C17-H17	118.9
C18-C17-H17	118.9	C17-C18-C13	116.91(14)
C17-C18-C2	120.41(14)	C13-C18-C2	122.57(14)
O7-C19-H19A	109.5	O7-C19-H19B	109.5
H19A-C19-H19B	109.5	O7-C19-H19C	109.5
H19A-C19-H19C	109.5	H19B-C19-H19C	109.5
O4-C20-O5	123.41(16)	O4-C20-C4	126.05(15)
O5-C20-C4	110.46(14)	O5-C21-C22	106.7(6)
O5-C21-H21A	110.4	C22-C21-H21A	110.4
O5-C21-H21B	110.4	C22-C21-H21B	110.4
H21A-C21-H21B	108.6	C21-C22-H22A	109.5
C21-C22-H22B	109.5	H22A-C22-H22B	109.5
C21-C22-H22C	109.5	H22A-C22-H22C	109.5
H22B-C22-H22C	109.5	O5-C21'-C22'	106.0(11)
O5-C21'-H21C	110.5	C22'-C21'-H21C	110.5
O5-C21'-H21D	110.5	C22'-C21'-H21D	110.5
H21C-C21'-H21D	108.7	C21'-C22'-H22D	109.5
C21'-C22'-H22E	109.5	H22D-C22'-H22E	109.5
C21'-C22'-H22F	109.5	H22D-C22'-H22F	109.5
H22E-C22'-H22F	109.5	C28-C23-C24	121.24(18)
C28-C23-H23	119.4	C24-C23-H23	119.4
C25-C24-C23	119.88(19)	C25-C24-H24	120.1
C23-C24-H24	120.1	C24-C25-C26	120.15(19)
C24-C25-H25	119.9	C26-C25-H25	119.9
C25-C26-C27	120.0(2)	C25-C26-H26	120.0
C27-C26-H26	120.0	C26-C27-C28	120.84(18)
C26-C27-H27	119.6	C28-C27-H27	119.6
C23-C28-C27	117.94(16)	C23-C28-C5	120.00(16)
C27-C28-C5	122.04(15)	C1-O1-H1	109.5
C2-O2-H2	109.5	C3-O3-H3	109.5
C20-O5-C21'	119.1(7)	C20-O5-C21	116.9(4)
C8-O6-C12	117.7(3)	C8-O6-C12'	113.1(8)
C15-O7-C19	116.39(12)

Table 6. Torsion angles (°) for marc003.

O1-C1-C2-O2	177.61(12)	C11-C1-C2-O2	54.85(17)
C5-C1-C2-O2	-74.32(15)	O1-C1-C2-C18	53.74(17)
C11-C1-C2-C18	-69.02(18)	C5-C1-C2-C18	161.81(13)
O1-C1-C2-C3	-71.08(14)	C11-C1-C2-C3	166.16(13)
C5-C1-C2-C3	36.99(14)	O2-C2-C3-O3	-51.22(16)
C18-C2-C3-O3	70.19(17)	C1-C2-C3-O3	-162.96(12)
O2-C2-C3-C4	65.27(15)	C18-C2-C3-C4	-173.31(13)
C1-C2-C3-C4	-46.46(15)	O3-C3-C4-C20	-80.40(17)
C2-C3-C4-C20	160.68(13)	O3-C3-C4-C5	157.02(13)
C2-C3-C4-C5	38.09(16)	C20-C4-C5-C28	89.03(16)
C3-C4-C5-C28	-145.90(14)	C20-C4-C5-C1	-139.82(13)
C3-C4-C5-C1	-14.74(16)	O1-C1-C5-C28	-134.87(14)
C11-C1-C5-C28	-17.0(2)	C2-C1-C5-C28	113.94(15)
O1-C1-C5-C4	97.23(13)	C11-C1-C5-C4	-144.87(13)
C2-C1-C5-C4	-13.97(15)	C11-C6-C7-C8	0.3(3)
C6-C7-C8-O6	178.65(15)	C6-C7-C8-C9	-1.2(3)
O6-C8-C9-C10	-178.95(16)	C7-C8-C9-C10	0.9(3)
C8-C9-C10-C11	0.3(3)	C7-C6-C11-C10	1.0(2)
C7-C6-C11-C1	-177.59(14)	C9-C10-C11-C6	-1.3(3)
C9-C10-C11-C1	177.18(16)	O1-C1-C11-C6	43.69(18)
C2-C1-C11-C6	165.45(14)	C5-C1-C11-C6	-70.64(19)
O1-C1-C11-C10	-134.75(16)	C2-C1-C11-C10	-13.0(2)
C5-C1-C11-C10	110.92(18)	C18-C13-C14-C15	2.0(3)
C13-C14-C15-C16	-4.2(3)	C13-C14-C15-O7	175.00(15)
O7-C15-C16-C17	-175.85(15)	C14-C15-C16-C17	3.3(3)
C15-C16-C17-C18	-0.1(3)	C16-C17-C18-C13	-2.1(3)
C16-C17-C18-C2	174.27(15)	C14-C13-C18-C17	1.1(3)
C14-C13-C18-C2	-175.11(15)	O2-C2-C18-C17	-10.5(2)
C3-C2-C18-C17	-129.84(16)	C1-C2-C18-C17	111.78(17)
O2-C2-C18-C13	165.62(15)	C3-C2-C18-C13	46.3(2)
C1-C2-C18-C13	-72.1(2)	C3-C4-C20-O4	-21.5(2)
C5-C4-C20-O4	98.16(19)	C3-C4-C20-O5	161.86(14)
C5-C4-C20-O5	-78.49(17)	C28-C23-C24-C25	-0.1(3)
C23-C24-C25-C26	0.4(3)	C24-C25-C26-C27	-0.5(3)
C25-C26-C27-C28	0.3(3)	C24-C23-C28-C27	-0.2(3)
C24-C23-C28-C5	178.42(17)	C26-C27-C28-C23	0.1(3)
C26-C27-C28-C5	-178.50(17)	C4-C5-C28-C23	-112.69(18)
C1-C5-C28-C23	123.53(18)	C4-C5-C28-C27	65.9(2)
C1-C5-C28-C27	-57.9(2)	O4-C20-O5-C21'	-2.2(13)
C4-C20-O5-C21'	174.5(13)	O4-C20-O5-C21	-6.8(7)
C4-C20-O5-C21	169.9(7)	C22'-C21'-O5-C20	-161.4(10)
C22-C21-O5-C20	157.0(6)	C7-C8-O6-C12	-0.2(8)
C9-C8-O6-C12	179.7(8)	C7-C8-O6-C12'	-29.8(12)
C9-C8-O6-C12'	150.1(12)	C16-C15-O7-C19	16.8(2)
C14-C15-O7-C19	-162.44(16)

Table 7. Anisotropic atomic displacement parameters (Å²) for marc003.

The anisotropic atomic displacement factor exponent takes the form: -2π²[ h² a^*2 U₁₁ + ... + 2 h k a^* b^* U₁₂ ]

	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
C1	0.0254(9)	0.0234(8)	0.0280(10)	-0.0038(8)	0.0019(7)	-0.0024(7)
C2	0.0260(9)	0.0250(9)	0.0274(10)	-0.0056(8)	0.0006(8)	-0.0027(7)
C3	0.0274(10)	0.0308(10)	0.0305(10)	-0.0007(8)	0.0077(8)	0.0029(7)
C4	0.0278(10)	0.0284(9)	0.0274(10)	0.0004(8)	0.0030(8)	0.0002(7)
C5	0.0262(10)	0.0261(9)	0.0301(10)	-0.0013(8)	0.0045(8)	0.0006(7)
C6	0.0343(11)	0.0247(9)	0.0383(11)	-0.0010(9)	0.0085(9)	0.0003(8)
C7	0.0319(10)	0.0337(10)	0.0397(12)	-0.0048(9)	0.0128(9)	0.0008(8)
C8	0.0323(11)	0.0372(11)	0.0400(12)	-0.0005(9)	0.0108(9)	-0.0070(8)
C9	0.0440(12)	0.0278(10)	0.0646(14)	-0.0071(10)	0.0221(11)	-0.0088(9)
C10	0.0382(11)	0.0289(10)	0.0504(13)	-0.0103(9)	0.0181(10)	-0.0047(8)
C11	0.0251(9)	0.0263(9)	0.0253(10)	-0.0016(8)	0.0009(8)	-0.0006(7)
C12	0.084(6)	0.062(2)	0.107(5)	-0.012(3)	0.072(5)	-0.020(3)
C12'	0.084(6)	0.062(2)	0.107(5)	-0.012(3)	0.072(5)	-0.020(3)
C13	0.0295(10)	0.0228(9)	0.0368(11)	0.0001(8)	0.0046(8)	-0.0004(7)
C14	0.0269(10)	0.0288(9)	0.0334(11)	-0.0049(9)	0.0005(8)	-0.0013(7)
C15	0.0272(10)	0.0305(10)	0.0244(10)	0.0010(8)	0.0037(8)	0.0042(7)
C16	0.0392(11)	0.0240(9)	0.0303(10)	0.0013(8)	0.0035(9)	0.0001(8)
C17	0.0288(10)	0.0277(9)	0.0301(10)	-0.0014(8)	0.0027(8)	-0.0033(7)
C18	0.0256(9)	0.0252(9)	0.0276(10)	-0.0017(8)	0.0057(8)	0.0006(7)
C19	0.0477(12)	0.0360(11)	0.0448(13)	-0.0021(10)	-0.0034(10)	0.0180(9)
C20	0.0291(10)	0.0335(10)	0.0294(10)	-0.0004(9)	0.0077(8)	0.0067(8)
C21	0.0517(14)	0.0444(15)	0.049(2)	0.0211(15)	0.0061(12)	0.0032(10)
C22	0.085(4)	0.087(3)	0.051(3)	0.033(3)	-0.009(2)	-0.006(3)
C21'	0.0517(14)	0.0444(15)	0.049(2)	0.0211(15)	0.0061(12)	0.0032(10)
C22'	0.085(4)	0.087(3)	0.051(3)	0.033(3)	-0.009(2)	-0.006(3)
C23	0.0344(12)	0.0474(12)	0.0440(12)	0.0030(10)	0.0049(9)	0.0073(9)
C24	0.0370(13)	0.0715(16)	0.0563(15)	0.0056(13)	0.0029(11)	0.0140(10)
C25	0.0295(12)	0.0861(18)	0.0516(14)	0.0070(13)	0.0000(10)	-0.0019(12)
C26	0.0382(12)	0.0618(14)	0.0510(14)	-0.0016(12)	-0.0025(10)	-0.0098(10)
C27	0.0316(11)	0.0464(12)	0.0465(13)	-0.0016(10)	0.0032(9)	-0.0012(9)
C28	0.0285(10)	0.0410(11)	0.0266(10)	0.0036(9)	0.0057(8)	0.0009(8)
O1	0.0349(7)	0.0250(6)	0.0272(7)	-0.0030(5)	0.0027(6)	-0.0039(5)
O2	0.0295(7)	0.0289(6)	0.0315(7)	-0.0091(6)	0.0042(5)	0.0006(5)
O3	0.0301(7)	0.0468(8)	0.0382(8)	0.0005(6)	0.0105(6)	0.0076(6)
O4	0.0332(7)	0.0323(7)	0.0440(8)	0.0017(6)	0.0075(6)	-0.0008(5)
O5	0.0386(8)	0.0499(8)	0.0433(8)	0.0188(7)	-0.0039(6)	-0.0033(6)
O6	0.0588(9)	0.0434(8)	0.0695(10)	-0.0050(8)	0.0386(8)	-0.0137(7)
O7	0.0371(7)	0.0297(7)	0.0332(7)	0.0000(6)	-0.0019(6)	0.0065(5)

Table 8. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å²) for marc003.

	x/a	y/b	z/c	U(eq)
H3A	0.4331	0.4617	0.5410	0.035
H4	0.3009	0.3556	0.4352	0.034
H5	0.2698	0.6070	0.5315	0.033
H6	0.2042	0.4856	0.6410	0.039
H7	0.1131	0.3512	0.6925	0.041
H9	0.1671	-0.1749	0.6349	0.053
H10	0.2570	-0.0389	0.5829	0.045
H12A	0.0726	0.1597	0.7706	0.114
H12B	0.0008	0.0081	0.7525	0.114
H12C	0.0038	0.1866	0.7052	0.114
H12D	0.1223	0.1154	0.7848	0.114
H12E	0.0438	-0.0096	0.7826	0.114
H12F	0.0371	0.1920	0.7448	0.114
H13	0.4909	0.3635	0.6467	0.036
H14	0.5911	0.2110	0.7235	0.037
H16	0.4912	-0.3054	0.6653	0.038
H17	0.3893	-0.1509	0.5906	0.036
H19A	0.5931	-0.4212	0.7475	0.068
H19B	0.6865	-0.3780	0.7588	0.068
H19C	0.6295	-0.3689	0.6868	0.068
H21A	0.3243	0.9162	0.3620	0.059
H21B	0.2458	0.9604	0.3877	0.059
H22A	0.2453	0.7651	0.2692	0.118
H22B	0.2158	0.9823	0.2734	0.118
H22C	0.1671	0.8079	0.2948	0.118
H21C	0.3061	0.8612	0.3270	0.059
H21D	0.2871	0.9655	0.3896	0.059
H22D	0.1714	0.7884	0.2864	0.118
H22E	0.1783	1.0149	0.3009	0.118
H22F	0.1505	0.8726	0.3508	0.118
H23	0.1442	0.7155	0.4900	0.051
H24	0.0116	0.6775	0.4337	0.068
H25	-0.0337	0.3807	0.3899	0.069
H26	0.0527	0.1189	0.4033	0.063
H27	0.1855	0.1559	0.4592	0.051
H1	0.3564	0.4326	0.6609	0.036
H2	0.3550	0.0222	0.4917	0.037
H3	0.4905	0.2575	0.4926	0.046

Table 9. Hydrogen bond distances (Å) and angles (°) for marc003.

	Donor-H	Acceptor-H	Donor-Acceptor	Angle
O1-H1^...O7	0.84	2.06	2.8895(16)	170.5
O2-H2^...O4	0.84	2.17	2.8854(16)	143.5
O3-H3^...O4	0.84	2.06	2.8937(16)	176.1