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Co-crystals of hexamethylenetetramine and resorcinol were investigated by X-ray diffraction. The structure was refined in the superspace group Xmcm(0\beta 0)s0s, X = (\,{{1}\over{2}} {{1}\over{2}} 0 {{1}\over{2}}\,). In the average structure the resorcinol molecules are disordered between two orientations. The main effect of the modulation in the structure is a harmonic modulation of the occupation probabilities of the two orientations of the resorcinol molecule. However, the modulated order is not perfect and the resorcinol molecules remain partially disordered. Below 270 K the crystal undergoes a phase transition to a commensurately modulated structure with modulation vector {\bf q} = (0 {{1}\over{2}} {{1}\over{4}}\,) and superspace group X2/m(0\beta \gamma)0s. The structure of the low-temperature phase could not be determined owing to the poor quality of the crystals affected by the reconstructive phase transition.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106030382/sn5041sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106030382/sn5041sup2.hkl
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768106030382/sn5041sup3.pdf
No. of hydrogen bonds involving central molecule as a function of its neighborhood

Computing details top

Data collection: X-AREA (Stoe & Cie GmbH, 2005); cell refinement: X-AREA (Stoe & Cie GmbH, 2005); data reduction: X-AREA (Stoe & Cie GmbH, 2005); program(s) used to solve structure: SHELXS (Sheldrick, 1997); program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); molecular graphics: CrystalMaker (CrystalMaker Software Ltd., 2006); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
(I) top
Crystal data top
C12H18N4O2Z = 4
Mr = 250.3F(000) = 536
Orthorhombic, Xmcm(0β0)s0sDx = 1.251 Mg m3
q = 0.37640b*Mo Kα radiation, λ = 0.71069 Å
a = 10.3474 ŵ = 0.09 mm1
b = 7.0763 ÅT = 298 K
c = 16.8321 ÅBlock, colourless
V = 1232.5 Å30.4 × 0.3 × 0.2 mm
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, x3, 1/2+x4; (3) x1, x2, 1/2−x3, 1/2+x4; (4) −x1, x2, 1/2−x3, x4; (5) −x1, −x2, −x3, −x4; (6) x1, −x2, −x3, 1/2−x4; (7) −x1, −x2, 1/2+x3, 1/2−x4; (8) x1, −x2, 1/2+x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2−x1, 1/2+x2, x3, x4; (11) 1/2+x1, 1/2+x2, 1/2−x3, x4; (12) 1/2−x1, 1/2+x2, 1/2−x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2+x1, 1/2−x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, 1/2+x3, −x4; (16) 1/2+x1, 1/2−x2, 1/2+x3, 1/2−x4.

Data collection top
IPDS II Stoe
diffractometer
Rint = 0.085
Rotation method data acquisition using ω scansθmax = 29.4°, θmin = 2.4°
26753 measured reflectionsh = 1414
2462 independent reflectionsk = 1010
1098 reflections with I > 3σ(I)l = 2323
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0004F2)
R[F2 > 2σ(F2)] = 0.044(Δ/σ)max = 0.0004
wR(F2) = 0.072Δρmax = 0.20 e Å3
S = 1.66Δρmin = 0.13 e Å3
2462 reflectionsExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
86 parametersExtinction coefficient: 4.2 (3)
H-atom parameters constrained
Crystal data top
C12H18N4O2V = 1232.5 Å3
Mr = 250.3Z = 4
Orthorhombic, Xmcm(0β0)s0sMo Kα radiation
q = 0.37640b*µ = 0.09 mm1
a = 10.3474 ÅT = 298 K
b = 7.0763 Å0.4 × 0.3 × 0.2 mm
c = 16.8321 Å
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, x3, 1/2+x4; (3) x1, x2, 1/2−x3, 1/2+x4; (4) −x1, x2, 1/2−x3, x4; (5) −x1, −x2, −x3, −x4; (6) x1, −x2, −x3, 1/2−x4; (7) −x1, −x2, 1/2+x3, 1/2−x4; (8) x1, −x2, 1/2+x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2−x1, 1/2+x2, x3, x4; (11) 1/2+x1, 1/2+x2, 1/2−x3, x4; (12) 1/2−x1, 1/2+x2, 1/2−x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2+x1, 1/2−x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, 1/2+x3, −x4; (16) 1/2+x1, 1/2−x2, 1/2+x3, 1/2−x4.

Data collection top
IPDS II Stoe
diffractometer
1098 reflections with I > 3σ(I)
26753 measured reflectionsRint = 0.085
2462 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04486 parameters
wR(F2) = 0.072H-atom parameters constrained
S = 1.66Δρmax = 0.20 e Å3
2462 reflectionsΔρmin = 0.13 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C3a0.1047 (2)000.0547 (6)0.5
C4a0.1596 (4)000.0625 (7)0.5
C1a0.0380 (3)0.1419 (2)0.03809 (10)0.0493 (4)0.5
C2a0.0946 (3)0.1434 (2)0.03839 (10)0.0561 (5)0.5
O1a0.1089 (3)0.2782 (2)0.07462 (10)0.0822 (4)0.5
H13a0.2003 (10)000.0656*0.5
H14a0.2551 (11)000.075*0.5
H12a0.1427 (2)0.2468720.0659950.0673*0.5
H10a0.0536 (7)0.3644 (18)0.1058 (10)0.0987*0.5
N2a0.50.03454 (11)0.32215 (5)0.0522 (3)
N1a0.38296 (11)0.2764 (2)0.250.0719 (4)
C6a0.50.0808 (2)0.250.0542 (4)
C5a0.50.3908 (3)0.250.0840 (7)
C7a0.38507 (8)0.15547 (19)0.32013 (5)0.0680 (3)
H16a0.5767 (11)0.1607 (17)0.250.065*
H15a0.50.470 (2)0.3011 (7)0.1008*
H17a0.3056860.07491 (11)0.3209310.0816*
H27a0.3825120.23558 (11)0.3690420.0816*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C3a0.0430 (10)0.0659 (12)0.0553 (10)000.0144 (9)
C4a0.0448 (11)0.0617 (12)0.0810 (15)000.0025 (10)
C1a0.0514 (9)0.0517 (7)0.0447 (6)0.0014 (6)0.0030 (5)0.0087 (5)
C2a0.0533 (8)0.0547 (8)0.0602 (8)0.0088 (7)0.0098 (7)0.0018 (6)
O1a0.0650 (7)0.0811 (7)0.1007 (9)0.0049 (5)0.0044 (5)0.0519 (7)
N2a0.0670 (5)0.0440 (4)0.0457 (4)000.0076 (3)
N1a0.0952 (8)0.0573 (5)0.0630 (6)0.0319 (5)00
C6a0.0656 (8)0.0343 (6)0.0627 (8)000
C5a0.1574 (19)0.0343 (6)0.0602 (9)000
C7a0.0779 (6)0.0689 (5)0.0572 (5)0.0151 (4)0.0168 (3)0.0008 (3)
Bond lengths (Å) top
AverageMinimumMaximum
C3a—C4a2.738 (5)2.735 (5)2.741 (5)
C3a—C1a1.377 (3)1.377 (3)1.378 (3)
C3a—C1ai1.377 (3)1.377 (3)1.378 (3)
C3a—C2a2.389 (4)2.387 (4)2.391 (4)
C3a—C2ai2.389 (4)2.387 (4)2.391 (4)
C3a—O1a2.336 (2)2.336 (2)2.336 (3)
C3a—O1ai2.336 (2)2.336 (2)2.336 (3)
C3a—H13a0.991 (11)0.990 (11)0.992 (11)
C3a—H27aii2.8904 (12)2.8647 (17)2.9281 (18)
C3a—H27aiii2.8917 (12)2.8647 (17)2.9286 (18)
C4a—C1a2.368 (5)2.366 (5)2.371 (5)
C4a—C1ai2.368 (5)2.366 (5)2.371 (5)
C4a—C2a1.379 (3)1.379 (3)1.380 (4)
C4a—C2ai1.379 (3)1.379 (3)1.380 (4)
C4a—H14a0.989 (12)0.988 (12)0.990 (12)
C4a—H12a2.0779 (18)2.0776 (15)2.078 (2)
C4a—H12aiv2.975 (4)2.941 (4)2.988 (4)
C4a—H12av2.976 (4)2.944 (4)2.988 (4)
C4a—H12ai2.0779 (18)2.0776 (15)2.078 (2)
C4a—H27avi2.9276 (14)2.8866 (19)2.9667 (19)
C4a—H27avii2.9292 (14)2.8870 (19)2.9667 (19)
C1a—C1ai2.383 (3)2.382 (3)2.383 (3)
C1a—C2a1.373 (5)1.371 (5)1.375 (5)
C1a—C2ai2.760 (3)2.759 (3)2.761 (4)
C1a—O1a1.360 (4)1.359 (4)1.360 (4)
C1a—H13a2.061 (9)2.059 (9)2.063 (9)
C1a—H12a2.068 (4)2.066 (4)2.070 (4)
C1a—H10a1.951 (14)1.951 (14)1.951 (14)
C1a—H15avi2.999 (12)2.946 (13)3.043 (12)
C2a—C2ai2.407 (3)2.406 (3)2.407 (3)
C2a—O1a2.392 (5)2.390 (5)2.395 (5)
C2a—H14a2.053 (10)2.051 (10)2.054 (10)
C2a—H12a1.000 (3)1.000 (3)1.001 (3)
C2a—H10a2.468 (12)2.467 (13)2.469 (12)
C2a—H27avii2.988 (2)2.973 (2)3.002 (2)
O1a—H13a2.520 (5)2.520 (5)2.521 (5)
O1a—H13aviii2.718 (8)2.699 (8)2.756 (8)
O1a—H14aix2.462 (7)2.404 (8)2.518 (7)
O1a—H12a2.620 (4)2.617 (4)2.623 (4)
O1a—H10a0.988 (13)0.987 (13)0.988 (13)
O1a—N2ax2.741 (3)2.732 (3)2.758 (3)
O1a—H16axi3.033 (4)2.915 (3)3.105 (3)
O1a—H17axii2.929 (3)2.850 (3)2.965 (3)
O1a—H27axiii2.957 (4)2.927 (4)3.026 (4)
N2a—H10axiv1.788 (15)1.781 (15)1.804 (14)
N2a—H10aiii1.788 (15)1.781 (15)1.804 (14)
N2a—N2axiii2.4311 (11)2.4290 (11)2.4331 (11)
N2a—N1a2.4242 (14)2.4232 (14)2.4253 (14)
N2a—N1axv2.4242 (14)2.4232 (14)2.4253 (14)
N2a—C6a1.4640 (12)1.4631 (12)1.4648 (12)
N2a—C5a2.7988 (19)2.7983 (19)2.7992 (19)
N2a—C7a1.4663 (14)1.4655 (14)1.4672 (14)
N2a—C7axv1.4663 (14)1.4655 (14)1.4672 (14)
N2a—C7axiii2.8096 (13)2.8075 (13)2.8118 (13)
N2a—C7axvi2.8096 (13)2.8075 (13)2.8118 (13)
N2a—H16a2.004 (9)2.004 (9)2.005 (9)
N2a—H16axv2.004 (9)2.004 (9)2.005 (10)
N2a—H17a2.0326 (10)2.0309 (10)2.0344 (10)
N2a—H17axv2.0326 (10)2.0309 (10)2.0344 (10)
N2a—H27a2.0318 (12)2.0309 (12)2.0327 (12)
N2a—H27axv2.0318 (12)2.0309 (12)2.0327 (12)
N1a—N1axv2.4242 (16)2.4221 (16)2.4263 (16)
N1a—C6a2.803 (2)2.803 (2)2.804 (2)
N1a—C5a1.4574 (16)1.4566 (16)1.4583 (16)
N1a—C7a1.4590 (16)1.4582 (16)1.4599 (16)
N1a—C7axv2.8106 (16)2.8084 (16)2.8128 (16)
N1a—C7axiii1.4590 (16)1.4582 (16)1.4599 (16)
N1a—C7axvi2.8106 (16)2.8084 (16)2.8128 (16)
N1a—H15a2.022 (11)2.021 (11)2.023 (11)
N1a—H15axiii2.022 (11)2.021 (11)2.023 (11)
N1a—H17a2.0254 (15)2.0245 (15)2.0262 (15)
N1a—H17axiii2.0254 (15)2.0245 (15)2.0262 (15)
N1a—H27a2.0262 (10)2.0245 (10)2.0279 (10)
N1a—H27axiii2.0262 (10)2.0245 (10)2.0279 (10)
C6a—H10axvii2.528 (16)2.485 (16)2.560 (16)
C6a—H10axviii2.529 (16)2.485 (16)2.560 (16)
C6a—H10axiv2.529 (16)2.485 (16)2.560 (16)
C6a—H10aiii2.528 (16)2.485 (16)2.560 (16)
C6a—C7a2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axv2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axiii2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axvi2.3678 (17)2.3668 (17)2.3689 (17)
C6a—H16a0.975 (12)0.975 (12)0.976 (12)
C6a—H16axv0.975 (12)0.975 (12)0.976 (12)
C6a—H17a2.5867 (11)2.5849 (11)2.5885 (11)
C6a—H17axv2.5867 (11)2.5849 (11)2.5885 (10)
C6a—H17axiii2.5867 (11)2.5849 (11)2.5885 (10)
C6a—H17axvi2.5867 (11)2.5849 (11)2.5885 (11)
C5a—C7a2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axv2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axiii2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axvi2.3633 (18)2.3623 (18)2.3644 (18)
C5a—H15a1.027 (13)1.027 (13)1.028 (13)
C5a—H15axiii1.027 (13)1.027 (13)1.028 (13)
C5a—H27a2.5901 (12)2.5883 (12)2.5920 (11)
C5a—H27axv2.5901 (12)2.5883 (12)2.5920 (12)
C5a—H27axiii2.5901 (12)2.5883 (12)2.5920 (12)
C5a—H27axvi2.5901 (12)2.5883 (12)2.5920 (12)
C7a—H10axiv2.937 (12)2.912 (12)2.995 (12)
C7a—H10aiii2.517 (14)2.475 (14)2.535 (14)
C7a—C7axv2.3804 (15)2.3784 (15)2.3825 (15)
C7a—C7axiii2.3627 (15)2.3607 (15)2.3648 (15)
C7a—H16axv2.561 (11)2.560 (11)2.562 (11)
C7a—H15a2.545 (13)2.544 (13)2.545 (13)
C7a—H17a1.0006 (14)1.0000 (14)1.0012 (14)
C7a—H17axiii2.5783 (15)2.5762 (15)2.5804 (15)
C7a—H27a1.0006 (14)1.0000 (14)1.0012 (14)
C7a—H27axv2.6065 (16)2.6044 (15)2.6087 (15)
Symmetry codes: (i) x1, x2, x3, x1/2; (ii) x1+1/2, x2+1/2, x31/2, x4; (iii) x1+1/2, x21/2, x3+1/2, x1/2; (iv) x11/2, x2+1/2, x3, x1/2; (v) x11/2, x21/2, x3, x4; (vi) x11/2, x21/2, x3+1/2, x4; (vii) x11/2, x2+1/2, x31/2, x1/2; (viii) x1+1/2, x2+1/2, x3, x1/2; (ix) x1+1/2, x2+1/2, x3, x1/2; (x) x11/2, x2+1/2, x3+1/2, x4; (xi) x11/2, x2+1/2, x3, x1/2; (xii) x1+1/2, x2+1/2, x3+1/2, x1/2; (xiii) x1, x2, x3+1/2, x1/2; (xiv) x1+1/2, x21/2, x3+1/2, x4; (xv) x1+1, x2, x3, x1/2; (xvi) x1+1, x2, x3+1/2, x4; (xvii) x1+1/2, x21/2, x3, x1/2; (xviii) x1+1/2, x21/2, x3, x4.

Experimental details

Crystal data
Chemical formulaC12H18N4O2
Mr250.3
Crystal system, space groupOrthorhombic, Xmcm(0β0)s0s
Temperature (K)298
Wave vectorsq = 0.37640b*
a, b, c (Å)10.3474, 7.0763, 16.8321
V3)1232.5
Z4
Radiation typeMo Kα
µ (mm1)0.09
Crystal size (mm)0.4 × 0.3 × 0.2
Data collection
DiffractometerIPDS II Stoe
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 3σ(I)] reflections
26753, 2462, 1098
Rint0.085
(sin θ/λ)max1)0.690
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.044, 0.072, 1.66
No. of reflections2462
No. of parameters86
No. of restraints?
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.20, 0.13

† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, x3, 1/2+x4; (3) x1, x2, 1/2−x3, 1/2+x4; (4) −x1, x2, 1/2−x3, x4; (5) −x1, −x2, −x3, −x4; (6) x1, −x2, −x3, 1/2−x4; (7) −x1, −x2, 1/2+x3, 1/2−x4; (8) x1, −x2, 1/2+x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2−x1, 1/2+x2, x3, x4; (11) 1/2+x1, 1/2+x2, 1/2−x3, x4; (12) 1/2−x1, 1/2+x2, 1/2−x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2+x1, 1/2−x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, 1/2+x3, −x4; (16) 1/2+x1, 1/2−x2, 1/2+x3, 1/2−x4.

Computer programs: X-AREA (Stoe & Cie GmbH, 2005), SHELXS (Sheldrick, 1997), (Jana2000; Petricek and Dusek, 2000), CrystalMaker (CrystalMaker Software Ltd., 2006).

Selected bond lengths (Å) top
AverageMinimumMaximum
C3a—C4a2.738 (5)2.735 (5)2.741 (5)
C3a—C1a1.377 (3)1.377 (3)1.378 (3)
C3a—C1ai1.377 (3)1.377 (3)1.378 (3)
C3a—C2a2.389 (4)2.387 (4)2.391 (4)
C3a—C2ai2.389 (4)2.387 (4)2.391 (4)
C3a—O1a2.336 (2)2.336 (2)2.336 (3)
C3a—O1ai2.336 (2)2.336 (2)2.336 (3)
C3a—H13a0.991 (11)0.990 (11)0.992 (11)
C3a—H27aii2.8904 (12)2.8647 (17)2.9281 (18)
C3a—H27aiii2.8917 (12)2.8647 (17)2.9286 (18)
C4a—C1a2.368 (5)2.366 (5)2.371 (5)
C4a—C1ai2.368 (5)2.366 (5)2.371 (5)
C4a—C2a1.379 (3)1.379 (3)1.380 (4)
C4a—C2ai1.379 (3)1.379 (3)1.380 (4)
C4a—H14a0.989 (12)0.988 (12)0.990 (12)
C4a—H12a2.0779 (18)2.0776 (15)2.078 (2)
C4a—H12aiv2.975 (4)2.941 (4)2.988 (4)
C4a—H12av2.976 (4)2.944 (4)2.988 (4)
C4a—H12ai2.0779 (18)2.0776 (15)2.078 (2)
C4a—H27avi2.9276 (14)2.8866 (19)2.9667 (19)
C4a—H27avii2.9292 (14)2.8870 (19)2.9667 (19)
C1a—C1ai2.383 (3)2.382 (3)2.383 (3)
C1a—C2a1.373 (5)1.371 (5)1.375 (5)
C1a—C2ai2.760 (3)2.759 (3)2.761 (4)
C1a—O1a1.360 (4)1.359 (4)1.360 (4)
C1a—H13a2.061 (9)2.059 (9)2.063 (9)
C1a—H12a2.068 (4)2.066 (4)2.070 (4)
C1a—H10a1.951 (14)1.951 (14)1.951 (14)
C1a—H15avi2.999 (12)2.946 (13)3.043 (12)
C2a—C2ai2.407 (3)2.406 (3)2.407 (3)
C2a—O1a2.392 (5)2.390 (5)2.395 (5)
C2a—H14a2.053 (10)2.051 (10)2.054 (10)
C2a—H12a1.000 (3)1.000 (3)1.001 (3)
C2a—H10a2.468 (12)2.467 (13)2.469 (12)
C2a—H27avii2.988 (2)2.973 (2)3.002 (2)
O1a—H13a2.520 (5)2.520 (5)2.521 (5)
O1a—H13aviii2.718 (8)2.699 (8)2.756 (8)
O1a—H14aix2.462 (7)2.404 (8)2.518 (7)
O1a—H12a2.620 (4)2.617 (4)2.623 (4)
O1a—H10a0.988 (13)0.987 (13)0.988 (13)
O1a—N2ax2.741 (3)2.732 (3)2.758 (3)
O1a—H16axi3.033 (4)2.915 (3)3.105 (3)
O1a—H17axii2.929 (3)2.850 (3)2.965 (3)
O1a—H27axiii2.957 (4)2.927 (4)3.026 (4)
N2a—H10axiv1.788 (15)1.781 (15)1.804 (14)
N2a—H10aiii1.788 (15)1.781 (15)1.804 (14)
N2a—N2axiii2.4311 (11)2.4290 (11)2.4331 (11)
N2a—N1a2.4242 (14)2.4232 (14)2.4253 (14)
N2a—N1axv2.4242 (14)2.4232 (14)2.4253 (14)
N2a—C6a1.4640 (12)1.4631 (12)1.4648 (12)
N2a—C5a2.7988 (19)2.7983 (19)2.7992 (19)
N2a—C7a1.4663 (14)1.4655 (14)1.4672 (14)
N2a—C7axv1.4663 (14)1.4655 (14)1.4672 (14)
N2a—C7axiii2.8096 (13)2.8075 (13)2.8118 (13)
N2a—C7axvi2.8096 (13)2.8075 (13)2.8118 (13)
N2a—H16a2.004 (9)2.004 (9)2.005 (9)
N2a—H16axv2.004 (9)2.004 (9)2.005 (10)
N2a—H17a2.0326 (10)2.0309 (10)2.0344 (10)
N2a—H17axv2.0326 (10)2.0309 (10)2.0344 (10)
N2a—H27a2.0318 (12)2.0309 (12)2.0327 (12)
N2a—H27axv2.0318 (12)2.0309 (12)2.0327 (12)
N1a—N1axv2.4242 (16)2.4221 (16)2.4263 (16)
N1a—C6a2.803 (2)2.803 (2)2.804 (2)
N1a—C5a1.4574 (16)1.4566 (16)1.4583 (16)
N1a—C7a1.4590 (16)1.4582 (16)1.4599 (16)
N1a—C7axv2.8106 (16)2.8084 (16)2.8128 (16)
N1a—C7axiii1.4590 (16)1.4582 (16)1.4599 (16)
N1a—C7axvi2.8106 (16)2.8084 (16)2.8128 (16)
N1a—H15a2.022 (11)2.021 (11)2.023 (11)
N1a—H15axiii2.022 (11)2.021 (11)2.023 (11)
N1a—H17a2.0254 (15)2.0245 (15)2.0262 (15)
N1a—H17axiii2.0254 (15)2.0245 (15)2.0262 (15)
N1a—H27a2.0262 (10)2.0245 (10)2.0279 (10)
N1a—H27axiii2.0262 (10)2.0245 (10)2.0279 (10)
C6a—H10axvii2.528 (16)2.485 (16)2.560 (16)
C6a—H10axviii2.529 (16)2.485 (16)2.560 (16)
C6a—H10axiv2.529 (16)2.485 (16)2.560 (16)
C6a—H10aiii2.528 (16)2.485 (16)2.560 (16)
C6a—C7a2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axv2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axiii2.3678 (17)2.3668 (17)2.3689 (17)
C6a—C7axvi2.3678 (17)2.3668 (17)2.3689 (17)
C6a—H16a0.975 (12)0.975 (12)0.976 (12)
C6a—H16axv0.975 (12)0.975 (12)0.976 (12)
C6a—H17a2.5867 (11)2.5849 (11)2.5885 (11)
C6a—H17axv2.5867 (11)2.5849 (11)2.5885 (10)
C6a—H17axiii2.5867 (11)2.5849 (11)2.5885 (10)
C6a—H17axvi2.5867 (11)2.5849 (11)2.5885 (11)
C5a—C7a2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axv2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axiii2.3633 (18)2.3623 (18)2.3644 (18)
C5a—C7axvi2.3633 (18)2.3623 (18)2.3644 (18)
C5a—H15a1.027 (13)1.027 (13)1.028 (13)
C5a—H15axiii1.027 (13)1.027 (13)1.028 (13)
C5a—H27a2.5901 (12)2.5883 (12)2.5920 (11)
C5a—H27axv2.5901 (12)2.5883 (12)2.5920 (12)
C5a—H27axiii2.5901 (12)2.5883 (12)2.5920 (12)
C5a—H27axvi2.5901 (12)2.5883 (12)2.5920 (12)
C7a—H10axiv2.937 (12)2.912 (12)2.995 (12)
C7a—H10aiii2.517 (14)2.475 (14)2.535 (14)
C7a—C7axv2.3804 (15)2.3784 (15)2.3825 (15)
C7a—C7axiii2.3627 (15)2.3607 (15)2.3648 (15)
C7a—H16axv2.561 (11)2.560 (11)2.562 (11)
C7a—H15a2.545 (13)2.544 (13)2.545 (13)
C7a—H17a1.0006 (14)1.0000 (14)1.0012 (14)
C7a—H17axiii2.5783 (15)2.5762 (15)2.5804 (15)
C7a—H27a1.0006 (14)1.0000 (14)1.0012 (14)
C7a—H27axv2.6065 (16)2.6044 (15)2.6087 (15)
Symmetry codes: (i) x1, x2, x3, x1/2; (ii) x1+1/2, x2+1/2, x31/2, x4; (iii) x1+1/2, x21/2, x3+1/2, x1/2; (iv) x11/2, x2+1/2, x3, x1/2; (v) x11/2, x21/2, x3, x4; (vi) x11/2, x21/2, x3+1/2, x4; (vii) x11/2, x2+1/2, x31/2, x1/2; (viii) x1+1/2, x2+1/2, x3, x1/2; (ix) x1+1/2, x2+1/2, x3, x1/2; (x) x11/2, x2+1/2, x3+1/2, x4; (xi) x11/2, x2+1/2, x3, x1/2; (xii) x1+1/2, x2+1/2, x3+1/2, x1/2; (xiii) x1, x2, x3+1/2, x1/2; (xiv) x1+1/2, x21/2, x3+1/2, x4; (xv) x1+1, x2, x3, x1/2; (xvi) x1+1, x2, x3+1/2, x4; (xvii) x1+1/2, x21/2, x3, x1/2; (xviii) x1+1/2, x21/2, x3, x4.
 

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