marc004

Crystal Structure Report for marc004

A specimen of C₃₅H₂₆O₅, approximate dimensions 0.180 mm x 0.184 mm x 0.195 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured.

The total exposure time was 13.66 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 35825 reflections to a maximum θ angle of 75.48° (0.80 Å resolution), of which 5111 were independent (average redundancy 7.009, completeness = 99.1%, R_int = 3.20%, R_sig = 2.39%) and 4759 (93.11%) were greater than 2σ(F²). The final cell constants of a = 19.9030(8) Å, b = 11.3141(5) Å, c = 22.0976(9) Å, β = 90.020(2)°, volume = 4976.0(4) Å³, are based upon the refinement of the XYZ-centroids of 9321 reflections above 20 σ(I) with 8.002° < 2θ < 150.5°. Data were corrected for absorption effects using the Multi-Scan method (SADABS). The ratio of minimum to maximum apparent transmission was 0.938. The calculated minimum and maximum transmission coefficients (based on crystal size) are 0.8670 and 0.8760.

The structure was solved and refined using the Bruker SHELXTL Software Package, using the space group C 1 2/c 1, with Z = 8 for the formula unit, C₃₅H₂₆O₅. The final anisotropic full-matrix least-squares refinement on F² with 445 variables converged at R1 = 3.56%, for the observed data and wR2 = 9.94% for all data. The goodness-of-fit was 1.040. The largest peak in the final difference electron density synthesis was 0.293 e^-/Å³ and the largest hole was -0.227 e^-/Å³ with an RMS deviation of 0.049 e^-/Å³. On the basis of the final model, the calculated density was 1.406 g/cm³ and F(000), 2208 e^-.

Table 1. Sample and crystal data for marc004.

Identification code	marc004
Chemical formula	C₃₅H₂₆O₅
Formula weight	526.56 g/mol
Temperature	100(2) K
Wavelength	1.54178 Å
Crystal size	0.180 x 0.184 x 0.195 mm
Crystal system	monoclinic
Space group	C 1 2/c 1
Unit cell dimensions	a = 19.9030(8) Å	α = 90°
	b = 11.3141(5) Å	β = 90.020(2)°
	c = 22.0976(9) Å	γ = 90°
Volume	4976.0(4) Å³
Z	8
Density (calculated)	1.406 g/cm³
Absorption coefficient	0.753 mm^-1
F(000)	2208

Table 2. Data collection and structure refinement for marc004.

Theta range for data collection	4.44 to 75.48°
Index ranges	-24<=h<=24, -14<=k<=14, -26<=l<=27
Reflections collected	35825
Independent reflections	5111 [R(int) = 0.0320]
Coverage of independent reflections	99.1%
Absorption correction	Multi-Scan
Max. and min. transmission	0.8760 and 0.8670
Structure solution technique	direct methods
Structure solution program	XT, VERSION 2014/5
Refinement method	Full-matrix least-squares on F²
Refinement program	SHELXL-2018/3 (Sheldrick, 2018)
Function minimized	Σ w(F_o² - F_c²)²
Data / restraints / parameters	5111 / 0 / 445
Goodness-of-fit on F²	1.040
Final R indices	4759 data; I>2σ(I)	R1 = 0.0356, wR2 = 0.0973
	all data	R1 = 0.0378, wR2 = 0.0994
Weighting scheme	w=1/[σ²(F_o²)+(0.0549P)²+3.3116P] where P=(F_o²+2F_c²)/3
Largest diff. peak and hole	0.293 and -0.227 eÅ^-3
R.M.S. deviation from mean	0.049 eÅ^-3

Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å²) for marc004.

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

	x/a	y/b	z/c	U(eq)
O1	0.33318(4)	0.53069(6)	0.17978(3)	0.01855(17)
O2	0.26481(4)	0.48558(7)	0.26194(3)	0.01875(17)
O3	0.24533(4)	0.36741(7)	0.14706(3)	0.02105(17)
O4	0.34964(4)	0.10390(7)	0.28195(4)	0.02448(18)
O5	0.61701(4)	0.23392(7)	0.43052(4)	0.02549(19)
C1	0.31567(5)	0.44270(9)	0.22376(5)	0.0168(2)
C2	0.28967(5)	0.33633(9)	0.18977(5)	0.0179(2)
C3	0.30513(5)	0.22627(9)	0.20721(5)	0.0199(2)
C4	0.34920(5)	0.20320(9)	0.25846(5)	0.0191(2)
C5	0.39184(5)	0.30235(9)	0.28122(5)	0.0172(2)
C6	0.37551(5)	0.41489(9)	0.26334(5)	0.0164(2)
C7	0.40981(5)	0.51540(9)	0.28611(5)	0.0163(2)
C8	0.39591(5)	0.62869(9)	0.25897(5)	0.0167(2)
C9	0.42317(5)	0.73327(9)	0.28317(5)	0.0179(2)
C10	0.41168(6)	0.84023(10)	0.25244(5)	0.0214(2)
C11	0.37507(6)	0.84209(10)	0.19951(5)	0.0224(2)
C12	0.34823(6)	0.73848(10)	0.17490(5)	0.0210(2)
C13	0.35856(5)	0.63336(9)	0.20498(5)	0.0178(2)
C14	0.44885(5)	0.28609(9)	0.32047(5)	0.0178(2)
C15	0.47626(6)	0.17264(10)	0.33283(5)	0.0226(2)
C16	0.53108(6)	0.15825(10)	0.36936(5)	0.0241(2)
C17	0.56288(5)	0.25766(10)	0.39465(5)	0.0209(2)
C18	0.53974(5)	0.36944(10)	0.38195(5)	0.0186(2)
C19	0.48106(5)	0.38713(9)	0.34646(4)	0.0167(2)
C20	0.45604(5)	0.50431(9)	0.33329(5)	0.0163(2)
C21	0.47371(5)	0.61254(9)	0.36634(5)	0.0173(2)
C22	0.49849(5)	0.60993(10)	0.42627(5)	0.0205(2)
C23	0.51247(6)	0.71254(11)	0.45774(5)	0.0236(2)
C24	0.50174(6)	0.82221(10)	0.43089(5)	0.0250(2)
C26	0.47433(6)	0.82769(10)	0.37387(5)	0.0228(2)
C27	0.45861(5)	0.72479(9)	0.34080(5)	0.0183(2)
C28	0.21219(6)	0.27185(11)	0.11596(5)	0.0242(2)
C29	0.64523(6)	0.33192(12)	0.46295(5)	0.0269(3)
C1A_1	0.74597(8)	0.60110(14)	0.45965(6)	0.0289(3)
C2A_1	0.68523(7)	0.62439(14)	0.48755(7)	0.0344(3)
C3A_1	0.67687(9)	0.60312(15)	0.54866(8)	0.0357(4)
C4A_1	0.73028(10)	0.55788(14)	0.58187(7)	0.0379(4)
C5A_1	0.79114(9)	0.53502(14)	0.55358(7)	0.0345(3)
C6A_1	0.80008(7)	0.55691(12)	0.49228(6)	0.0267(3)
C7A_1	0.86666(8)	0.53701(16)	0.46191(8)	0.0402(4)
C1B_1	0.7329(4)	0.6243(9)	0.4741(4)	0.0289(3)
C2B_1	0.7839(5)	0.6124(9)	0.4316(3)	0.0344(3)
C3B_1	0.8425(4)	0.5520(9)	0.4465(4)	0.0357(4)
C4B_1	0.8500(4)	0.5035(9)	0.5039(4)	0.0379(4)
C5B_1	0.7989(5)	0.5154(9)	0.5464(3)	0.0345(3)
C6B_1	0.7404(4)	0.5758(9)	0.5315(4)	0.0267(3)
C7B_1	0.6902(9)	0.5912(17)	0.5745(9)	0.0402(4)

Table 4. Bond lengths (Å) for marc004.

O1-C13	1.3836(12)	O1-C1	1.4343(12)
O2-C1	1.4044(12)	O2-H1	0.895(18)
O3-C2	1.3389(13)	O3-C28	1.4408(13)
O4-C4	1.2377(13)	O5-C17	1.3641(13)
O5-C29	1.4345(15)	C1-C2	1.5100(14)
C1-C6	1.5105(14)	C2-C3	1.3393(15)
C3-C4	1.4558(15)	C3-H2	0.963(16)
C4-C5	1.4938(14)	C5-C6	1.3721(14)
C5-C14	1.4397(14)	C6-C7	1.4185(14)
C7-C20	1.3959(14)	C7-C8	1.4418(14)
C8-C13	1.4064(15)	C8-C9	1.4072(14)
C9-C10	1.4063(15)	C9-C27	1.4588(15)
C10-C11	1.3780(16)	C10-H3	0.980(15)
C11-C12	1.3983(16)	C11-H4	0.972(14)
C12-C13	1.3780(15)	C12-H5	0.982(15)
C14-C15	1.4211(15)	C14-C19	1.4308(14)
C15-C16	1.3668(16)	C15-H6	0.983(15)
C16-C17	1.4062(16)	C16-H7	1.014(16)
C17-C18	1.3748(15)	C18-C19	1.4209(14)
C18-H8	0.945(14)	C19-C20	1.4458(14)
C20-C21	1.4684(14)	C21-C22	1.4135(15)
C21-C27	1.4218(14)	C22-C23	1.3815(15)
C22-H9	0.977(14)	C23-C24	1.3919(17)
C23-H10	0.984(15)	C24-C26	1.3742(17)
C24-H11	0.985(16)	C26-C27	1.4097(15)
C26-H12	0.980(15)	C28-H13	0.993(16)
C28-H14	0.960(15)	C28-H15	0.974(15)
C29-H16	0.981(15)	C29-H17	0.978(15)
C29-H18	0.990(15)	C1A_1-C2A_1	1.383(2)
C1A_1-C6A_1	1.3889(19)	C1A_1-H1A_1	0.95
C2A_1-C3A_1	1.382(2)	C2A_1-H2A_1	0.95
C3A_1-C4A_1	1.389(3)	C3A_1-H3A_1	0.95
C4A_1-C5A_1	1.388(3)	C4A_1-H4A_1	0.95
C5A_1-C6A_1	1.388(2)	C5A_1-H5A_1	0.95
C6A_1-C7A_1	1.503(2)	C7A_1-H7A_1	0.98
C7A_1-H7B_1	0.98	C7A_1-H7C_1	0.98
C1B_1-C2B_1	1.39	C1B_1-C6B_1	1.39
C1B_1-H1B_1	0.95	C2B_1-C3B_1	1.39
C2B_1-H2B_1	0.95	C3B_1-C4B_1	1.39
C3B_1-H3B_1	0.95	C4B_1-C5B_1	1.39
C4B_1-H4B_1	0.95	C5B_1-C6B_1	1.39
C5B_1-H5B_1	0.95	C6B_1-C7B_1	1.390(19)
C7B_1-H7D_1	0.98	C7B_1-H7E_1	0.98
C7B_1-H7F_1	0.98

Table 5. Bond angles (°) for marc004.

C13-O1-C1	113.50(8)	C1-O2-H1	108.5(11)
C2-O3-C28	116.15(8)	C17-O5-C29	116.56(9)
O2-C1-O1	110.03(8)	O2-C1-C2	109.10(8)
O1-C1-C2	107.42(8)	O2-C1-C6	107.01(8)
O1-C1-C6	110.20(8)	C2-C1-C6	113.08(8)
O3-C2-C3	126.75(10)	O3-C2-C1	111.54(9)
C3-C2-C1	121.28(9)	C2-C3-C4	121.93(10)
C2-C3-H2	122.1(9)	C4-C3-H2	115.6(9)
O4-C4-C3	119.56(10)	O4-C4-C5	122.44(10)
C3-C4-C5	118.00(9)	C6-C5-C14	118.60(9)
C6-C5-C4	117.73(9)	C14-C5-C4	123.67(9)
C5-C6-C7	121.86(9)	C5-C6-C1	123.14(9)
C7-C6-C1	114.68(9)	C20-C7-C6	120.65(9)
C20-C7-C8	121.12(9)	C6-C7-C8	118.23(9)
C13-C8-C9	119.63(9)	C13-C8-C7	119.17(9)
C9-C8-C7	121.03(9)	C10-C9-C8	118.52(10)
C10-C9-C27	123.82(10)	C8-C9-C27	117.56(9)
C11-C10-C9	120.59(10)	C11-C10-H3	117.8(8)
C9-C10-H3	121.6(8)	C10-C11-C12	121.28(10)
C10-C11-H4	119.3(8)	C12-C11-H4	119.4(8)
C13-C12-C11	118.62(10)	C13-C12-H5	120.1(9)
C11-C12-H5	121.2(9)	C12-C13-O1	118.43(9)
C12-C13-C8	121.36(10)	O1-C13-C8	120.18(9)
C15-C14-C19	118.21(9)	C15-C14-C5	122.25(10)
C19-C14-C5	119.50(9)	C16-C15-C14	121.83(10)
C16-C15-H6	121.1(9)	C14-C15-H6	117.1(9)
C15-C16-C17	119.90(10)	C15-C16-H7	121.0(9)
C17-C16-H7	119.1(9)	O5-C17-C18	124.34(10)
O5-C17-C16	115.39(10)	C18-C17-C16	120.26(10)
C17-C18-C19	121.16(10)	C17-C18-H8	119.5(8)
C19-C18-H8	119.3(8)	C18-C19-C14	118.49(9)
C18-C19-C20	121.55(9)	C14-C19-C20	119.85(9)
C7-C20-C19	117.37(9)	C7-C20-C21	117.01(9)
C19-C20-C21	125.60(9)	C22-C21-C27	117.65(9)
C22-C21-C20	122.15(9)	C27-C21-C20	119.80(9)
C23-C22-C21	121.62(10)	C23-C22-H9	119.3(8)
C21-C22-H9	119.0(8)	C22-C23-C24	120.24(10)
C22-C23-H10	120.2(8)	C24-C23-H10	119.5(8)
C26-C24-C23	119.47(10)	C26-C24-H11	119.4(9)
C23-C24-H11	121.1(9)	C24-C26-C27	121.74(11)
C24-C26-H12	117.4(8)	C27-C26-H12	120.8(8)
C26-C27-C21	119.02(10)	C26-C27-C9	120.36(10)
C21-C27-C9	120.48(9)	O3-C28-H13	104.4(9)
O3-C28-H14	109.7(9)	H13-C28-H14	112.0(12)
O3-C28-H15	110.2(8)	H13-C28-H15	109.6(12)
H14-C28-H15	110.8(12)	O5-C29-H16	110.5(8)
O5-C29-H17	110.7(8)	H16-C29-H17	111.2(12)
O5-C29-H18	104.6(9)	H16-C29-H18	109.6(12)
H17-C29-H18	110.0(12)	C2A_1-C1A_1-C6A_1	121.00(14)
C2A_1-C1A_1-H1A_1	119.5	C6A_1-C1A_1-H1A_1	119.5
C3A_1-C2A_1-C1A_1	120.53(14)	C3A_1-C2A_1-H2A_1	119.7
C1A_1-C2A_1-H2A_1	119.7	C2A_1-C3A_1-C4A_1	119.22(15)
C2A_1-C3A_1-H3A_1	120.4	C4A_1-C3A_1-H3A_1	120.4
C5A_1-C4A_1-C3A_1	119.90(14)	C5A_1-C4A_1-H4A_1	120.0
C3A_1-C4A_1-H4A_1	120.0	C4A_1-C5A_1-C6A_1	121.23(15)
C4A_1-C5A_1-H5A_1	119.4	C6A_1-C5A_1-H5A_1	119.4
C5A_1-C6A_1-C1A_1	118.10(14)	C5A_1-C6A_1-C7A_1	121.49(14)
C1A_1-C6A_1-C7A_1	120.39(13)	C6A_1-C7A_1-H7A_1	109.5
C6A_1-C7A_1-H7B_1	109.5	H7A_1-C7A_1-H7B_1	109.5
C6A_1-C7A_1-H7C_1	109.5	H7A_1-C7A_1-H7C_1	109.5
H7B_1-C7A_1-H7C_1	109.5	C2B_1-C1B_1-C6B_1	120.0
C2B_1-C1B_1-H1B_1	120.0	C6B_1-C1B_1-H1B_1	120.0
C1B_1-C2B_1-C3B_1	120.0	C1B_1-C2B_1-H2B_1	120.0
C3B_1-C2B_1-H2B_1	120.0	C4B_1-C3B_1-C2B_1	120.0
C4B_1-C3B_1-H3B_1	120.0	C2B_1-C3B_1-H3B_1	120.0
C5B_1-C4B_1-C3B_1	120.0	C5B_1-C4B_1-H4B_1	120.0
C3B_1-C4B_1-H4B_1	120.0	C4B_1-C5B_1-C6B_1	120.0
C4B_1-C5B_1-H5B_1	120.0	C6B_1-C5B_1-H5B_1	120.0
C5B_1-C6B_1-C1B_1	120.0	C5B_1-C6B_1-C7B_1	120.1(11)
C1B_1-C6B_1-C7B_1	119.9(11)	C6B_1-C7B_1-H7D_1	109.5
C6B_1-C7B_1-H7E_1	109.5	H7D_1-C7B_1-H7E_1	109.5
C6B_1-C7B_1-H7F_1	109.5	H7D_1-C7B_1-H7F_1	109.5
H7E_1-C7B_1-H7F_1	109.5

Table 6. Torsion angles (°) for marc004.

C13-O1-C1-O2	61.95(10)	C13-O1-C1-C2	-179.41(8)
C13-O1-C1-C6	-55.82(11)	C28-O3-C2-C3	-1.52(15)
C28-O3-C2-C1	-173.93(9)	O2-C1-C2-O3	72.62(10)
O1-C1-C2-O3	-46.63(11)	C6-C1-C2-O3	-168.43(8)
O2-C1-C2-C3	-100.27(11)	O1-C1-C2-C3	140.48(10)
C6-C1-C2-C3	18.68(14)	O3-C2-C3-C4	-173.62(10)
C1-C2-C3-C4	-1.88(16)	C2-C3-C4-O4	162.84(11)
C2-C3-C4-C5	-16.34(15)	O4-C4-C5-C6	-163.20(10)
C3-C4-C5-C6	15.96(14)	O4-C4-C5-C14	17.01(16)
C3-C4-C5-C14	-163.84(10)	C14-C5-C6-C7	-4.99(15)
C4-C5-C6-C7	175.21(9)	C14-C5-C6-C1	-178.18(9)
C4-C5-C6-C1	2.02(15)	O2-C1-C6-C5	101.41(11)
O1-C1-C6-C5	-138.97(10)	C2-C1-C6-C5	-18.74(14)
O2-C1-C6-C7	-72.23(11)	O1-C1-C6-C7	47.39(11)
C2-C1-C6-C7	167.62(8)	C5-C6-C7-C20	-7.97(15)
C1-C6-C7-C20	165.76(9)	C5-C6-C7-C8	171.64(9)
C1-C6-C7-C8	-14.63(13)	C20-C7-C8-C13	168.70(9)
C6-C7-C8-C13	-10.92(14)	C20-C7-C8-C9	-6.61(15)
C6-C7-C8-C9	173.78(9)	C13-C8-C9-C10	0.42(15)
C7-C8-C9-C10	175.71(9)	C13-C8-C9-C27	176.99(9)
C7-C8-C9-C27	-7.72(15)	C8-C9-C10-C11	-0.63(16)
C27-C9-C10-C11	-176.97(10)	C9-C10-C11-C12	0.15(17)
C10-C11-C12-C13	0.55(17)	C11-C12-C13-O1	-178.61(9)
C11-C12-C13-C8	-0.76(16)	C1-O1-C13-C12	-150.21(10)
C1-O1-C13-C8	31.92(13)	C9-C8-C13-C12	0.28(16)
C7-C8-C13-C12	-175.09(9)	C9-C8-C13-O1	178.09(9)
C7-C8-C13-O1	2.71(15)	C6-C5-C14-C15	-168.99(10)
C4-C5-C14-C15	10.80(16)	C6-C5-C14-C19	8.63(15)
C4-C5-C14-C19	-171.57(9)	C19-C14-C15-C16	1.24(16)
C5-C14-C15-C16	178.89(11)	C14-C15-C16-C17	-1.55(18)
C29-O5-C17-C18	8.61(15)	C29-O5-C17-C16	-172.42(10)
C15-C16-C17-O5	179.86(10)	C15-C16-C17-C18	-1.12(17)
O5-C17-C18-C19	-176.99(10)	C16-C17-C18-C19	4.08(16)
C17-C18-C19-C14	-4.29(15)	C17-C18-C19-C20	179.49(10)
C15-C14-C19-C18	1.63(15)	C5-C14-C19-C18	-176.09(9)
C15-C14-C19-C20	177.91(9)	C5-C14-C19-C20	0.19(15)
C6-C7-C20-C19	16.52(14)	C8-C7-C20-C19	-163.09(9)
C6-C7-C20-C21	-161.90(9)	C8-C7-C20-C21	18.49(14)
C18-C19-C20-C7	163.57(10)	C14-C19-C20-C7	-12.59(14)
C18-C19-C20-C21	-18.16(15)	C14-C19-C20-C21	165.68(10)
C7-C20-C21-C22	156.12(10)	C19-C20-C21-C22	-22.16(16)
C7-C20-C21-C27	-16.44(14)	C19-C20-C21-C27	165.29(10)
C27-C21-C22-C23	-4.74(16)	C20-C21-C22-C23	-177.44(10)
C21-C22-C23-C24	0.58(17)	C22-C23-C24-C26	2.88(17)
C23-C24-C26-C27	-2.03(18)	C24-C26-C27-C21	-2.22(17)
C24-C26-C27-C9	173.56(10)	C22-C21-C27-C26	5.46(15)
C20-C21-C27-C26	178.35(9)	C22-C21-C27-C9	-170.31(10)
C20-C21-C27-C9	2.58(15)	C10-C9-C27-C26	10.13(16)
C8-C9-C27-C26	-166.25(10)	C10-C9-C27-C21	-174.16(10)
C8-C9-C27-C21	9.46(15)	C6A_1-C1A_1-C2A_1-C3A_1	-0.6(2)
C1A_1-C2A_1-C3A_1-C4A_1	0.0(2)	C2A_1-C3A_1-C4A_1-C5A_1	0.2(2)
C3A_1-C4A_1-C5A_1-C6A_1	0.2(2)	C4A_1-C5A_1-C6A_1-C1A_1	-0.8(2)
C4A_1-C5A_1-C6A_1-C7A_1	177.48(15)	C2A_1-C1A_1-C6A_1-C5A_1	1.0(2)
C2A_1-C1A_1-C6A_1-C7A_1	-177.33(14)	C6B_1-C1B_1-C2B_1-C3B_1	0
C1B_1-C2B_1-C3B_1-C4B_1	0	C2B_1-C3B_1-C4B_1-C5B_1	0
C3B_1-C4B_1-C5B_1-C6B_1	0	C4B_1-C5B_1-C6B_1-C1B_1	0
C4B_1-C5B_1-C6B_1-C7B_1	-177.8(11)	C2B_1-C1B_1-C6B_1-C5B_1	0
C2B_1-C1B_1-C6B_1-C7B_1	177.8(11)

Table 7. Anisotropic atomic displacement parameters (Å²) for marc004.

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
O1	0.0227(4)	0.0159(4)	0.0171(4)	0.0012(3)	-0.0029(3)	-0.0013(3)
O2	0.0169(4)	0.0203(4)	0.0190(4)	-0.0014(3)	-0.0021(3)	0.0027(3)
O3	0.0225(4)	0.0214(4)	0.0192(4)	-0.0011(3)	-0.0068(3)	-0.0007(3)
O4	0.0260(4)	0.0160(4)	0.0315(4)	0.0027(3)	-0.0068(3)	-0.0025(3)
O5	0.0218(4)	0.0288(4)	0.0259(4)	0.0025(3)	-0.0078(3)	0.0055(3)
C1	0.0179(5)	0.0157(5)	0.0168(5)	0.0009(4)	-0.0007(4)	0.0008(4)
C2	0.0171(5)	0.0204(5)	0.0161(5)	-0.0002(4)	-0.0008(4)	-0.0004(4)
C3	0.0211(5)	0.0176(5)	0.0211(5)	-0.0021(4)	-0.0021(4)	-0.0035(4)
C4	0.0188(5)	0.0163(5)	0.0221(5)	-0.0011(4)	0.0000(4)	0.0005(4)
C5	0.0171(5)	0.0170(5)	0.0175(5)	-0.0008(4)	-0.0008(4)	0.0000(4)
C6	0.0162(5)	0.0172(5)	0.0157(5)	-0.0001(4)	0.0003(4)	0.0004(4)
C7	0.0160(5)	0.0161(5)	0.0167(5)	-0.0011(4)	0.0019(4)	0.0013(4)
C8	0.0154(5)	0.0161(5)	0.0186(5)	0.0003(4)	0.0015(4)	0.0008(4)
C9	0.0158(5)	0.0162(5)	0.0217(5)	-0.0002(4)	0.0017(4)	0.0010(4)
C10	0.0207(5)	0.0160(5)	0.0274(6)	-0.0002(4)	0.0004(4)	-0.0006(4)
C11	0.0225(5)	0.0173(5)	0.0274(6)	0.0056(4)	0.0004(4)	0.0018(4)
C12	0.0217(5)	0.0210(5)	0.0204(5)	0.0030(4)	-0.0014(4)	0.0009(4)
C13	0.0172(5)	0.0164(5)	0.0197(5)	-0.0007(4)	0.0009(4)	-0.0001(4)
C14	0.0184(5)	0.0165(5)	0.0185(5)	0.0009(4)	0.0000(4)	0.0009(4)
C15	0.0233(5)	0.0173(5)	0.0272(6)	0.0001(4)	-0.0028(4)	0.0009(4)
C16	0.0238(6)	0.0190(5)	0.0294(6)	0.0036(4)	-0.0031(4)	0.0049(4)
C17	0.0172(5)	0.0263(6)	0.0191(5)	0.0023(4)	-0.0020(4)	0.0035(4)
C18	0.0174(5)	0.0205(5)	0.0179(5)	0.0003(4)	-0.0002(4)	0.0004(4)
C19	0.0162(5)	0.0180(5)	0.0160(5)	0.0001(4)	0.0010(4)	0.0009(4)
C20	0.0152(5)	0.0167(5)	0.0171(5)	0.0002(4)	0.0013(4)	-0.0008(4)
C21	0.0148(5)	0.0180(5)	0.0191(5)	-0.0020(4)	0.0009(4)	-0.0008(4)
C22	0.0196(5)	0.0217(5)	0.0204(5)	-0.0011(4)	0.0002(4)	-0.0001(4)
C23	0.0225(5)	0.0283(6)	0.0201(5)	-0.0057(4)	-0.0009(4)	-0.0011(4)
C24	0.0246(6)	0.0228(6)	0.0278(6)	-0.0087(4)	-0.0004(4)	-0.0026(4)
C26	0.0220(5)	0.0178(5)	0.0286(6)	-0.0031(4)	-0.0002(4)	-0.0013(4)
C27	0.0150(5)	0.0179(5)	0.0220(5)	-0.0020(4)	0.0011(4)	-0.0005(4)
C28	0.0234(6)	0.0266(6)	0.0226(5)	-0.0040(4)	-0.0064(4)	-0.0033(5)
C29	0.0207(5)	0.0371(7)	0.0228(6)	-0.0007(5)	-0.0054(4)	0.0023(5)
C1A_1	0.0283(7)	0.0361(8)	0.0225(7)	-0.0007(5)	-0.0041(6)	-0.0014(6)
C2A_1	0.0258(7)	0.0436(8)	0.0337(7)	-0.0003(6)	-0.0037(6)	0.0005(6)
C3A_1	0.0339(9)	0.0373(8)	0.0359(8)	-0.0026(7)	0.0054(7)	-0.0021(6)
C4A_1	0.0590(11)	0.0316(8)	0.0232(7)	0.0023(6)	0.0015(6)	0.0004(7)
C5A_1	0.0443(8)	0.0283(8)	0.0308(7)	-0.0006(6)	-0.0124(6)	0.0056(6)
C6A_1	0.0273(7)	0.0232(6)	0.0296(7)	-0.0071(5)	-0.0058(5)	-0.0006(5)
C7A_1	0.0273(8)	0.0444(9)	0.0489(10)	-0.0156(7)	-0.0058(7)	0.0032(7)
C1B_1	0.0283(7)	0.0361(8)	0.0225(7)	-0.0007(5)	-0.0041(6)	-0.0014(6)
C2B_1	0.0258(7)	0.0436(8)	0.0337(7)	-0.0003(6)	-0.0037(6)	0.0005(6)
C3B_1	0.0339(9)	0.0373(8)	0.0359(8)	-0.0026(7)	0.0054(7)	-0.0021(6)
C4B_1	0.0590(11)	0.0316(8)	0.0232(7)	0.0023(6)	0.0015(6)	0.0004(7)
C5B_1	0.0443(8)	0.0283(8)	0.0308(7)	-0.0006(6)	-0.0124(6)	0.0056(6)
C6B_1	0.0273(7)	0.0232(6)	0.0296(7)	-0.0071(5)	-0.0058(5)	-0.0006(5)
C7B_1	0.0273(8)	0.0444(9)	0.0489(10)	-0.0156(7)	-0.0058(7)	0.0032(7)

Table 8. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å²) for marc004.

	x/a	y/b	z/c	U(eq)
H1	0.2294(9)	0.5054(16)	0.2392(8)	0.047(5)
H2	0.2840(8)	0.1578(14)	0.1896(7)	0.030(4)
H3	0.4290(7)	0.9155(13)	0.2678(6)	0.026(3)
H4	0.3677(7)	0.9169(13)	0.1790(6)	0.023(3)
H5	0.3220(7)	0.7399(13)	0.1373(7)	0.029(4)
H6	0.4546(8)	0.1045(13)	0.3133(7)	0.031(4)
H7	0.5497(8)	0.0767(14)	0.3782(7)	0.033(4)
H8	0.5648(7)	0.4358(13)	0.3949(6)	0.022(3)
H9	0.5030(7)	0.5339(13)	0.4468(6)	0.024(3)
H10	0.5288(7)	0.7087(12)	0.4998(7)	0.026(3)
H11	0.5119(8)	0.8961(14)	0.4526(7)	0.034(4)
H12	0.4636(7)	0.9062(13)	0.3578(7)	0.029(4)
H13	0.1825(8)	0.3116(14)	0.0861(7)	0.034(4)
H14	0.1872(7)	0.2253(13)	0.1444(7)	0.030(4)
H15	0.2451(7)	0.2233(13)	0.0948(6)	0.025(3)
H16	0.6112(7)	0.3686(12)	0.4890(6)	0.024(3)
H17	0.6646(7)	0.3895(12)	0.4349(6)	0.024(3)
H18	0.6811(8)	0.2967(13)	0.4883(7)	0.031(4)
H1A_1	0.7508	0.6155	0.4175	0.035
H2A_1	0.6489	0.6553	0.4645	0.041
H3A_1	0.6351	0.6192	0.5677	0.043
H4A_1	0.7251	0.5426	0.6239	0.046
H5A_1	0.8274	0.5038	0.5766	0.041
H7A_1	0.8595	0.5220	0.4187	0.06
H7B_1	0.8890	0.4687	0.4803	0.06
H7C_1	0.8949	0.6073	0.4669	0.06
H1B_1	0.6929	0.6655	0.4639	0.035
H2B_1	0.7788	0.6455	0.3924	0.041
H3B_1	0.8773	0.5439	0.4175	0.043
H4B_1	0.8900	0.4623	0.5141	0.046
H5B_1	0.8040	0.4823	0.5856	0.041
H7D_1	0.7095	0.5834	0.6151	0.06
H7E_1	0.6554	0.5311	0.5688	0.06
H7F_1	0.6704	0.6700	0.5700	0.06

Table 9. Hydrogen bond distances (Å) and angles (°) for marc004.

	Donor-H	Acceptor-H	Donor-Acceptor	Angle
O2-H1^...O4	0.895(18)	1.983(19)	2.8143(11)	153.9(16)