Tris(2-ethyl­ammonio)­amine–4-nitro­benzoate–water (1/3/2)

Lynch, D.E.

doi:10.1107/S1600536803015538

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Tris(2-ethylammonio)amine-4-nitrobenzoate-water (1/3/2)

D. E. Lynch

The asymmetric unit of the title compound, C₆H₂₁N₄³⁺·3C₇H₄NO₄^-·2H₂O, consists of two triply protonated base molecules, six benzoate anions and four water molecules, one of which is unequally disordered across two adjacent sites in an extensive hydrogen-bonded network.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015538/ob6271sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015538/ob6271Isup2.hkl Contains datablock I

CCDC reference: 221694

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
H-atom completeness 98%
Disorder in solvent or counterion
R factor = 0.059
wR factor = 0.206
Data-to-parameter ratio = 12.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75
          _refine_diff_density_max given =      0.630
          Test value =      0.600

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75
          The relevant atom site should be identified.

PLAT_302  Alert C Anion/Solvent Disorder .........................      20.00 Perc.

PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C1H    -   C11H     =       1.53 Ang.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the
          _chemical_formula_sum and the formula from the _atom_site* data.
          Atom count from _chemical_formula_sum:C27 H37 N7 O14
          Atom count from the _atom_site data:  C27 H36 N7 O14

CELLZ_01
         From the CIF: _cell_formula_units_Z    4
         From the CIF: _chemical_formula_sum  C27 H37 N7 O14
         TEST: Compare cell contents of formula and atom_site data

         atom    Z*formula  cif sites diff
         C        108.00    108.00    0.00
         H        148.00    144.00    4.00
         N         28.00     28.00    0.00
         O         56.00     56.00    0.00
          Difference between formula and atom_site contents detected.
          WARNING: H atoms missing from atom site list. Is this intentional?


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 4 Alert Level C = Please check

Computing details top

Data collection: MolEN (Fair, 1990); cell refinement: MolEN; data reduction: Xtal3.2 (Hall et al., 1992); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON97 (Spek, 1997); software used to prepare material for publication: SHELXL97.

Tris(2-ethylammonio)amine–4-nitrobenzoate–water (2/6/4) top

Crystal data top

C₆H₂₁N₄³⁺·3C₇H₄NO₄⁻·2H₂O	F(000) = 1440
M_r = 683.64	D_x = 1.415 Mg m⁻³
Triclinic, P1	Melting point: 457 K K
a = 14.095 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.697 (1) Å	Cell parameters from 25 reflections
c = 17.1308 (7) Å	θ = 6–14°
α = 103.758 (5)°	µ = 0.12 mm⁻¹
β = 99.715 (6)°	T = 298 K
γ = 105.898 (7)°	Prism, yellow
V = 3209.5 (3) Å³	0.60 × 0.50 × 0.50 mm
Z = 4

Data collection top

Enraf-Nonius CAD-4 diffractometer	5646 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.011
Graphite monochromator	θ_max = 25.0°, θ_min = 1.5°
2θ/ω scans	h = 0→16
Absorption correction: ψ scan (Xtal3.2; Hall et al., 1992)	k = −17→16
T_min = 0.952, T_max = 0.977	l = −20→20
11786 measured reflections	3 standard reflections every 200 reflections
11286 independent reflections	intensity decay: 15%

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.059	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.206	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ²(F_o²) + (0.1205P)²] where P = (F_o² + 2F_c²)/3
11286 reflections	(Δ/σ)_max < 0.001
922 parameters	Δρ_max = 0.63 e Å⁻³
39 restraints	Δρ_min = −0.33 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
N1A	0.20585 (18)	0.75547 (18)	0.21820 (15)	0.0403 (6)
C2A	0.2579 (2)	0.6844 (2)	0.1893 (2)	0.0482 (8)
H21A	0.3201	0.6985	0.2310	0.060*
H22A	0.2764	0.6928	0.1388	0.060*
C3A	0.1919 (2)	0.5779 (3)	0.1726 (2)	0.0544 (9)
H31A	0.2290	0.5336	0.1543	0.068*
H32A	0.1752	0.5683	0.2234	0.068*
N4A	0.09676 (19)	0.5538 (2)	0.10802 (17)	0.0513 (7)
H41A	0.0585	0.5882	0.1278	0.064*
H42A	0.0625	0.4892	0.0939	0.064*
H43A	0.1122	0.5695	0.0636	0.064*
C5A	0.2175 (3)	0.7763 (3)	0.30817 (19)	0.0546 (9)
H51A	0.2858	0.8213	0.3367	0.068*
H52A	0.2101	0.7150	0.3223	0.068*
C6A	0.1415 (3)	0.8212 (3)	0.3388 (2)	0.0616 (10)
H61A	0.1663	0.8535	0.3982	0.077*
H62A	0.1350	0.8713	0.3122	0.077*
N7A	0.0406 (2)	0.7461 (3)	0.3215 (2)	0.0999 (14)
H71A	0.0134	0.7229	0.2670	0.125*
H72A	0.0002	0.7734	0.3463	0.125*
H73A	0.0473	0.6964	0.3408	0.125*
C8A	0.2465 (2)	0.8483 (2)	0.1990 (2)	0.0493 (8)
H81A	0.3203	0.8705	0.2165	0.062*
H82A	0.2236	0.8985	0.2307	0.062*
C9A	0.2145 (2)	0.8391 (3)	0.1080 (2)	0.0512 (8)
H91A	0.2434	0.9030	0.0998	0.064*
H92A	0.2418	0.7927	0.0766	0.064*
N10A	0.1020 (2)	0.8045 (2)	0.07568 (17)	0.0532 (7)
H11A	0.0759	0.8433	0.1075	0.066*
H12A	0.0760	0.7423	0.0763	0.066*
H13A	0.0867	0.8073	0.0239	0.066*
C1B	0.7857 (2)	0.3714 (2)	0.12857 (19)	0.0437 (8)
C11B	0.8880 (3)	0.3879 (3)	0.1080 (2)	0.0525 (9)
O10B	0.9646 (2)	0.4049 (2)	0.16535 (18)	0.0816 (9)
O11B	0.8914 (2)	0.3834 (2)	0.03556 (16)	0.0671 (7)
C2B	0.7754 (3)	0.3704 (2)	0.2078 (2)	0.0506 (8)
H2B	0.8327	0.3818	0.2495	0.053 (9)*
C3B	0.6809 (3)	0.3528 (2)	0.2254 (2)	0.0563 (9)
H3B	0.6735	0.3510	0.2780	0.060 (10)*
C4B	0.5980 (3)	0.3380 (3)	0.1625 (2)	0.0568 (9)
N41B	0.4974 (3)	0.3191 (3)	0.1800 (3)	0.0822 (11)
O41B	0.4897 (3)	0.3070 (3)	0.2467 (3)	0.1190 (13)
O42B	0.4258 (3)	0.3145 (3)	0.1259 (3)	0.1227 (14)
C5B	0.6058 (3)	0.3395 (3)	0.0838 (2)	0.0545 (9)
H5B	0.5485	0.3293	0.0426	0.079 (12)*
C6B	0.7000 (3)	0.3564 (2)	0.0677 (2)	0.0505 (8)
H6B	0.7065	0.3578	0.0148	0.070 (11)*
C1C	0.7793 (2)	0.6160 (2)	0.1144 (2)	0.0459 (8)
C11C	0.8854 (3)	0.6286 (3)	0.1015 (3)	0.0651 (10)
O10C	0.8971 (3)	0.6251 (3)	0.0308 (3)	0.1155 (13)
O11C	0.9538 (2)	0.6355 (3)	0.1615 (2)	0.1058 (12)
C2C	0.7028 (3)	0.6158 (3)	0.0521 (2)	0.0527 (9)
H2C	0.7164	0.6231	0.0023	0.060 (10)*
C3C	0.6070 (3)	0.6048 (3)	0.0636 (2)	0.0542 (9)
H3C	0.5558	0.6062	0.0223	0.083 (13)*
C4C	0.5872 (2)	0.5917 (2)	0.1364 (2)	0.0464 (8)
N41C	0.4831 (2)	0.5789 (3)	0.1476 (2)	0.0681 (9)
O41C	0.4244 (2)	0.5969 (3)	0.0980 (2)	0.1008 (11)
O42C	0.4628 (2)	0.5532 (3)	0.2057 (2)	0.1123 (12)
C5C	0.6611 (2)	0.5896 (2)	0.1993 (2)	0.0484 (8)
H5C	0.6462	0.5795	0.2481	0.078 (12)*
C6C	0.7581 (2)	0.6031 (2)	0.1875 (2)	0.0476 (8)
H6C	0.8098	0.6034	0.2294	0.096 (14)*
C1D	0.7614 (2)	0.1225 (2)	0.15013 (18)	0.0379 (7)
C11D	0.8689 (2)	0.1406 (2)	0.1411 (2)	0.0452 (8)
O10D	0.93668 (15)	0.14634 (17)	0.20320 (13)	0.0505 (6)
O11D	0.88545 (18)	0.1481 (2)	0.07450 (16)	0.0799 (9)
C2D	0.7362 (2)	0.1138 (2)	0.22353 (19)	0.0451 (8)
H2D	0.7866	0.1201	0.2692	0.068 (11)*
C3D	0.6363 (2)	0.0956 (2)	0.2289 (2)	0.0488 (8)
H3D	0.6185	0.0881	0.2774	0.052 (9)*
C4D	0.5641 (2)	0.0888 (2)	0.16152 (19)	0.0417 (7)
N41D	0.4573 (2)	0.0705 (2)	0.16676 (19)	0.0533 (7)
O41D	0.43598 (19)	0.0597 (2)	0.23047 (18)	0.0778 (8)
O42D	0.39448 (19)	0.0665 (2)	0.10617 (17)	0.0790 (8)
C5D	0.5864 (2)	0.0984 (2)	0.08864 (19)	0.0439 (8)
H5D	0.5359	0.0942	0.0440	0.048 (9)*
C6D	0.6857 (2)	0.1146 (2)	0.08335 (19)	0.0436 (8)
H6D	0.7022	0.1202	0.0340	0.043 (8)*
N1E	0.17840 (19)	0.2216 (2)	0.30087 (16)	0.0476 (7)
C2E	0.2396 (3)	0.2134 (3)	0.2406 (2)	0.0631 (10)
H21E	0.3046	0.2103	0.2673	0.079*
H22E	0.2530	0.2725	0.2227	0.079*
C3E	0.1891 (3)	0.1237 (3)	0.1657 (2)	0.0643 (10)
H31E	0.2344	0.1209	0.1290	0.080*
H32E	0.1769	0.0643	0.1832	0.080*
N4E	0.0918 (2)	0.1258 (2)	0.11995 (17)	0.0584 (8)
H41E	0.1032	0.1785	0.1015	0.073*
H42E	0.0503	0.1292	0.1536	0.073*
H43E	0.0631	0.0709	0.0771	0.073*
C5E	0.1896 (3)	0.1558 (3)	0.3521 (2)	0.0618 (10)
H51E	0.2535	0.1875	0.3943	0.077*
H52E	0.1930	0.0948	0.3172	0.077*
C6E	0.1043 (3)	0.1311 (3)	0.3936 (2)	0.0663 (11)
H61E	0.1200	0.0935	0.4306	0.083*
H62E	0.0993	0.1921	0.4270	0.083*
N7E	0.0047 (2)	0.0729 (2)	0.33348 (17)	0.0561 (8)
H71E	0.0089	0.0170	0.3023	0.070*
H72E	−0.0117	0.1084	0.3011	0.070*
H73E	−0.0430	0.0585	0.3609	0.070*
C8E	0.2095 (3)	0.3241 (3)	0.3546 (2)	0.0645 (10)
H81E	0.2832	0.3522	0.3688	0.081*
H82E	0.1884	0.3241	0.4057	0.081*
C9E	0.1644 (3)	0.3884 (3)	0.3143 (3)	0.0691 (11)
H91E	0.1874	0.4553	0.3519	0.086*
H92E	0.1875	0.3911	0.2644	0.086*
N10E	0.0520 (2)	0.3486 (2)	0.29273 (18)	0.0607 (8)
H11E	0.0313	0.2843	0.2651	0.076*
H12E	0.0266	0.3808	0.2612	0.076*
H13E	0.0303	0.3568	0.3390	0.076*
C1F	0.8313 (2)	0.8858 (2)	0.13756 (19)	0.0440 (8)
C11F	0.9408 (3)	0.9074 (3)	0.1325 (2)	0.0541 (9)
O10F	1.00613 (18)	0.9165 (2)	0.19669 (16)	0.0679 (7)
O11F	0.96044 (19)	0.9148 (2)	0.06593 (16)	0.0691 (7)
C2F	0.8020 (2)	0.8684 (2)	0.20736 (19)	0.0463 (8)
H2F	0.8504	0.8675	0.2512	0.056 (9)*
C3F	0.7030 (2)	0.8523 (2)	0.2132 (2)	0.0489 (8)
H3F	0.6840	0.8415	0.2605	0.066 (11)*
C4F	0.6324 (2)	0.8528 (2)	0.1467 (2)	0.0461 (8)
N41F	0.5266 (2)	0.8391 (2)	0.1532 (2)	0.0605 (8)
O41F	0.5054 (2)	0.8243 (3)	0.2159 (2)	0.0991 (11)
O42F	0.4652 (2)	0.8442 (2)	0.09592 (19)	0.0808 (8)
C5F	0.6576 (3)	0.8677 (2)	0.0759 (2)	0.0504 (8)
H5F	0.6086	0.8668	0.0316	0.078 (12)*
C6F	0.7573 (3)	0.8841 (2)	0.07209 (19)	0.0501 (8)
H6F	0.7756	0.8942	0.0244	0.055 (9)*
C1G	0.7114 (3)	0.0466 (3)	0.43131 (19)	0.0518 (9)
C11G	0.8025 (3)	0.0115 (3)	0.4328 (2)	0.0513 (9)
O10G	0.78887 (19)	−0.0785 (2)	0.42110 (17)	0.0704 (7)
O11G	0.88729 (19)	0.0770 (2)	0.44582 (16)	0.0700 (7)
C2G	0.6145 (3)	−0.0226 (4)	0.4117 (2)	0.0634 (11)
H2G	0.6060	−0.0899	0.4007	0.069 (13)*
C3G	0.5313 (3)	0.0096 (5)	0.4087 (3)	0.0806 (14)
H3G	0.4662	−0.0362	0.3953	0.070 (12)*
C4G	0.5435 (4)	0.1066 (5)	0.4252 (3)	0.0832 (15)
N41G	0.4513 (4)	0.1376 (5)	0.4196 (3)	0.1053 (14)
O41G	0.3696 (3)	0.0709 (5)	0.4071 (3)	0.1473 (18)
O42G	0.4649 (4)	0.2245 (4)	0.4240 (3)	0.1398 (17)
C5G	0.6370 (4)	0.1767 (4)	0.4451 (2)	0.0870 (15)
H5G	0.6441	0.2437	0.4568	0.103 (17)*
C6G	0.7223 (3)	0.1451 (4)	0.4477 (2)	0.0676 (11)
H6G	0.7869	0.1916	0.4607	0.088 (14)*
C1H	0.2770 (4)	0.4423 (5)	0.5777 (2)	0.0870 (14)
C11H	0.1838 (5)	0.4770 (6)	0.5689 (3)	0.107 (2)
O10H	0.1946 (4)	0.5592 (4)	0.5622 (3)	0.1503 (19)
O11H	0.1031 (3)	0.4151 (4)	0.5710 (3)	0.1547 (19)
C2H	0.3714 (4)	0.5049 (4)	0.5819 (3)	0.0869 (14)
H2H	0.3784	0.5684	0.5781	0.12 (2)*
C3H	0.4552 (4)	0.4751 (4)	0.5917 (3)	0.0850 (13)
H3H	0.5189	0.5185	0.5953	0.102 (16)*
C4H	0.4451 (3)	0.3804 (4)	0.5961 (2)	0.0699 (11)
N41H	0.5366 (3)	0.3502 (4)	0.6096 (2)	0.0880 (11)
O41H	0.6175 (3)	0.4085 (3)	0.6124 (3)	0.1362 (16)
O42H	0.5281 (3)	0.2693 (3)	0.6175 (2)	0.1114 (12)
C5H	0.3528 (3)	0.3153 (4)	0.5904 (2)	0.0758 (12)
H5H	0.3464	0.2513	0.5924	0.089 (16)*
C6H	0.2685 (3)	0.3466 (4)	0.5813 (2)	0.0826 (14)
H6H	0.2049	0.3030	0.5776	0.125 (19)*
O1W	0.0372 (2)	0.1210 (3)	0.59222 (16)	0.0850 (9)
H11	0.085 (2)	0.104 (3)	0.583 (2)	0.106*
H12	−0.006 (2)	0.098 (3)	0.5489 (14)	0.106*
O2W	0.1096 (3)	0.3148 (3)	0.1019 (2)	0.0901 (9)
H21	0.145 (3)	0.343 (3)	0.077 (3)	0.113*
H22	0.063 (2)	0.337 (3)	0.103 (3)	0.113*
O3W	0.0445 (3)	0.6493 (4)	0.5815 (3)	0.1350 (15)
H31	0.087 (3)	0.625 (4)	0.575 (4)	0.169*
H32	0.010 (3)	0.640 (3)	0.535 (3)	0.169*
O41W	0.0850 (5)	0.5832 (5)	0.3957 (4)	0.1074 (19)	0.60
O42W	0.0201 (8)	0.5747 (7)	0.3295 (6)	0.116 (3)	0.40

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
N1A	0.0318 (13)	0.0497 (16)	0.0411 (14)	0.0154 (12)	0.0104 (11)	0.0133 (12)
C2A	0.0325 (17)	0.063 (2)	0.0515 (19)	0.0190 (16)	0.0101 (14)	0.0169 (16)
C3A	0.044 (2)	0.057 (2)	0.068 (2)	0.0229 (17)	0.0137 (17)	0.0241 (18)
N4A	0.0391 (15)	0.0466 (16)	0.0672 (18)	0.0123 (13)	0.0151 (13)	0.0158 (14)
C5A	0.0429 (19)	0.077 (2)	0.0431 (19)	0.0226 (18)	0.0070 (15)	0.0171 (17)
C6A	0.061 (2)	0.085 (3)	0.0434 (19)	0.030 (2)	0.0160 (17)	0.0167 (19)
N7A	0.048 (2)	0.137 (3)	0.081 (3)	0.028 (2)	0.0139 (18)	−0.024 (2)
C8A	0.0418 (18)	0.048 (2)	0.0503 (19)	0.0078 (15)	0.0100 (15)	0.0109 (16)
C9A	0.0416 (19)	0.056 (2)	0.061 (2)	0.0151 (16)	0.0197 (16)	0.0231 (17)
N10A	0.0484 (16)	0.075 (2)	0.0507 (16)	0.0311 (15)	0.0180 (13)	0.0283 (15)
C1B	0.0493 (19)	0.0365 (17)	0.0481 (19)	0.0141 (15)	0.0155 (15)	0.0154 (14)
C11B	0.049 (2)	0.051 (2)	0.063 (2)	0.0180 (17)	0.0161 (18)	0.0248 (18)
O10B	0.0490 (16)	0.119 (2)	0.091 (2)	0.0231 (15)	0.0161 (15)	0.0632 (18)
O11B	0.0714 (18)	0.0801 (18)	0.0611 (16)	0.0258 (14)	0.0327 (13)	0.0295 (14)
C2B	0.048 (2)	0.053 (2)	0.0478 (19)	0.0132 (16)	0.0078 (16)	0.0171 (16)
C3B	0.063 (2)	0.052 (2)	0.055 (2)	0.0131 (18)	0.0239 (19)	0.0180 (17)
C4B	0.045 (2)	0.046 (2)	0.075 (3)	0.0102 (16)	0.0208 (19)	0.0116 (18)
N41B	0.055 (2)	0.086 (3)	0.095 (3)	0.0112 (19)	0.028 (2)	0.014 (2)
O41B	0.079 (2)	0.158 (4)	0.113 (3)	0.010 (2)	0.055 (2)	0.038 (3)
O42B	0.055 (2)	0.167 (4)	0.139 (3)	0.033 (2)	0.027 (2)	0.035 (3)
C5B	0.047 (2)	0.055 (2)	0.058 (2)	0.0205 (17)	0.0044 (18)	0.0127 (17)
C6B	0.056 (2)	0.049 (2)	0.047 (2)	0.0193 (17)	0.0091 (16)	0.0152 (16)
C1C	0.0410 (18)	0.0385 (18)	0.058 (2)	0.0145 (14)	0.0111 (16)	0.0134 (15)
C11C	0.054 (2)	0.053 (2)	0.094 (3)	0.0223 (19)	0.031 (2)	0.019 (2)
O10C	0.106 (3)	0.172 (3)	0.152 (3)	0.086 (2)	0.092 (2)	0.111 (3)
O11C	0.0410 (16)	0.136 (3)	0.099 (2)	0.0335 (17)	−0.0011 (16)	−0.033 (2)
C2C	0.058 (2)	0.059 (2)	0.053 (2)	0.0269 (18)	0.0214 (17)	0.0253 (17)
C3C	0.049 (2)	0.065 (2)	0.048 (2)	0.0281 (18)	0.0019 (16)	0.0133 (17)
C4C	0.0355 (17)	0.0467 (19)	0.052 (2)	0.0130 (14)	0.0111 (15)	0.0060 (15)
N41C	0.0478 (19)	0.084 (2)	0.065 (2)	0.0256 (17)	0.0144 (17)	0.0047 (18)
O41C	0.0586 (18)	0.152 (3)	0.093 (2)	0.059 (2)	0.0130 (17)	0.015 (2)
O42C	0.072 (2)	0.166 (4)	0.112 (3)	0.033 (2)	0.050 (2)	0.054 (3)
C5C	0.052 (2)	0.053 (2)	0.0404 (18)	0.0170 (16)	0.0136 (15)	0.0128 (15)
C6C	0.0417 (19)	0.051 (2)	0.0440 (18)	0.0152 (15)	0.0014 (15)	0.0092 (15)
C1D	0.0335 (16)	0.0383 (17)	0.0409 (17)	0.0099 (13)	0.0059 (13)	0.0144 (14)
C11D	0.0327 (17)	0.056 (2)	0.051 (2)	0.0135 (15)	0.0081 (15)	0.0263 (16)
O10D	0.0324 (11)	0.0679 (15)	0.0517 (13)	0.0139 (10)	0.0055 (10)	0.0253 (11)
O11D	0.0468 (15)	0.153 (3)	0.0652 (17)	0.0376 (16)	0.0245 (13)	0.0654 (18)
C2D	0.0371 (18)	0.058 (2)	0.0398 (17)	0.0147 (15)	0.0024 (14)	0.0199 (15)
C3D	0.0438 (19)	0.065 (2)	0.0423 (18)	0.0161 (16)	0.0127 (15)	0.0255 (16)
C4D	0.0299 (16)	0.0436 (18)	0.0519 (19)	0.0108 (14)	0.0079 (14)	0.0180 (15)
N41D	0.0366 (16)	0.0616 (19)	0.0615 (19)	0.0136 (13)	0.0137 (15)	0.0201 (15)
O41D	0.0515 (16)	0.115 (2)	0.0796 (19)	0.0244 (15)	0.0319 (14)	0.0452 (17)
O42D	0.0397 (14)	0.129 (3)	0.0730 (18)	0.0332 (15)	0.0074 (13)	0.0367 (17)
C5D	0.0319 (16)	0.054 (2)	0.0415 (18)	0.0133 (14)	−0.0009 (14)	0.0155 (15)
C6D	0.0409 (18)	0.054 (2)	0.0393 (17)	0.0157 (15)	0.0080 (14)	0.0203 (15)
N1E	0.0321 (14)	0.0645 (19)	0.0464 (15)	0.0149 (13)	0.0070 (12)	0.0201 (14)
C2E	0.0322 (18)	0.094 (3)	0.067 (2)	0.0200 (19)	0.0156 (17)	0.030 (2)
C3E	0.047 (2)	0.094 (3)	0.068 (2)	0.041 (2)	0.0246 (18)	0.025 (2)
N4E	0.0483 (17)	0.077 (2)	0.0531 (17)	0.0255 (15)	0.0156 (14)	0.0169 (15)
C5E	0.0407 (19)	0.088 (3)	0.060 (2)	0.0234 (19)	0.0032 (16)	0.032 (2)
C6E	0.052 (2)	0.091 (3)	0.054 (2)	0.014 (2)	0.0029 (17)	0.036 (2)
N7E	0.0446 (16)	0.076 (2)	0.0536 (17)	0.0160 (15)	0.0128 (13)	0.0335 (15)
C8E	0.041 (2)	0.076 (3)	0.058 (2)	0.0056 (18)	−0.0034 (17)	0.014 (2)
C9E	0.057 (2)	0.064 (2)	0.075 (3)	0.012 (2)	0.008 (2)	0.015 (2)
N10E	0.066 (2)	0.0610 (19)	0.0576 (18)	0.0280 (16)	0.0093 (15)	0.0179 (15)
C1F	0.0475 (19)	0.0413 (18)	0.0436 (18)	0.0160 (15)	0.0120 (15)	0.0110 (14)
C11F	0.050 (2)	0.052 (2)	0.062 (2)	0.0209 (17)	0.0189 (19)	0.0114 (18)
O10F	0.0457 (14)	0.092 (2)	0.0734 (17)	0.0316 (14)	0.0151 (13)	0.0266 (15)
O11F	0.0637 (17)	0.0859 (19)	0.0568 (16)	0.0197 (14)	0.0322 (13)	0.0136 (14)
C2F	0.0449 (19)	0.051 (2)	0.0433 (18)	0.0163 (16)	0.0069 (15)	0.0175 (15)
C3F	0.051 (2)	0.052 (2)	0.0419 (18)	0.0101 (16)	0.0152 (15)	0.0161 (15)
C4F	0.0363 (17)	0.0438 (19)	0.051 (2)	0.0088 (14)	0.0063 (15)	0.0100 (15)
N41F	0.0419 (17)	0.060 (2)	0.066 (2)	0.0055 (14)	0.0137 (16)	0.0075 (16)
O41F	0.0507 (17)	0.157 (3)	0.079 (2)	0.0117 (18)	0.0271 (15)	0.035 (2)
O42F	0.0448 (15)	0.095 (2)	0.091 (2)	0.0191 (15)	0.0000 (15)	0.0230 (17)
C5F	0.051 (2)	0.050 (2)	0.0439 (19)	0.0142 (16)	0.0016 (16)	0.0137 (16)
C6F	0.056 (2)	0.056 (2)	0.0401 (18)	0.0186 (17)	0.0133 (16)	0.0169 (16)
C1G	0.044 (2)	0.088 (3)	0.0338 (17)	0.0335 (19)	0.0120 (14)	0.0226 (17)
C11G	0.040 (2)	0.083 (3)	0.0407 (18)	0.030 (2)	0.0104 (15)	0.0231 (18)
O10G	0.0523 (16)	0.088 (2)	0.0829 (19)	0.0370 (15)	0.0184 (13)	0.0308 (16)
O11G	0.0402 (15)	0.096 (2)	0.0752 (17)	0.0254 (14)	0.0157 (12)	0.0237 (15)
C2G	0.045 (2)	0.098 (3)	0.061 (2)	0.034 (2)	0.0177 (17)	0.034 (2)
C3G	0.043 (2)	0.156 (5)	0.067 (3)	0.047 (3)	0.0214 (19)	0.053 (3)
C4G	0.077 (3)	0.162 (5)	0.055 (2)	0.090 (4)	0.028 (2)	0.046 (3)
N41G	0.097 (3)	0.151 (4)	0.087 (3)	0.071 (3)	0.011 (2)	0.042 (3)
O41G	0.094 (3)	0.259 (5)	0.162 (4)	0.108 (3)	0.058 (3)	0.117 (4)
O42G	0.137 (3)	0.193 (4)	0.109 (3)	0.122 (3)	0.010 (2)	0.017 (3)
C5G	0.095 (4)	0.122 (4)	0.055 (2)	0.074 (3)	0.003 (2)	0.012 (2)
C6G	0.061 (3)	0.093 (3)	0.047 (2)	0.036 (2)	0.0019 (18)	0.014 (2)
C1H	0.072 (3)	0.126 (4)	0.047 (2)	0.037 (3)	0.005 (2)	−0.003 (3)
C11H	0.071 (4)	0.167 (6)	0.069 (3)	0.053 (4)	−0.001 (3)	0.004 (4)
O10H	0.117 (4)	0.170 (5)	0.160 (4)	0.080 (4)	0.004 (3)	0.024 (4)
O11H	0.067 (3)	0.228 (5)	0.156 (4)	0.053 (3)	0.010 (3)	0.041 (4)
C2H	0.074 (3)	0.104 (4)	0.076 (3)	0.034 (3)	0.014 (2)	0.012 (3)
C3H	0.063 (3)	0.093 (4)	0.087 (3)	0.018 (3)	0.022 (2)	0.011 (3)
C4H	0.054 (2)	0.091 (3)	0.057 (2)	0.020 (2)	0.0154 (19)	0.011 (2)
N41H	0.069 (3)	0.107 (3)	0.082 (3)	0.028 (3)	0.019 (2)	0.018 (2)
O41H	0.066 (2)	0.145 (4)	0.206 (5)	0.036 (2)	0.049 (3)	0.056 (3)
O42H	0.102 (3)	0.119 (3)	0.117 (3)	0.048 (2)	0.013 (2)	0.040 (2)
C5H	0.068 (3)	0.092 (4)	0.053 (2)	0.017 (2)	0.015 (2)	0.009 (2)
C6H	0.051 (3)	0.123 (4)	0.043 (2)	0.009 (3)	0.0051 (18)	−0.002 (2)
O1W	0.0657 (19)	0.142 (3)	0.0572 (16)	0.063 (2)	0.0152 (14)	0.0142 (17)
O2W	0.085 (2)	0.105 (3)	0.095 (2)	0.041 (2)	0.0274 (18)	0.0422 (19)
O3W	0.094 (3)	0.213 (5)	0.096 (3)	0.063 (3)	0.025 (2)	0.028 (3)
O41W	0.130 (5)	0.114 (5)	0.107 (5)	0.057 (4)	0.052 (4)	0.049 (4)
O42W	0.130 (8)	0.098 (7)	0.107 (7)	0.018 (6)	0.029 (6)	0.028 (6)

Geometric parameters (Å, º) top

N1A—C8A	1.465 (4)	C2E—H21E	0.97
N1A—C5A	1.469 (4)	C2E—H22E	0.97
N1A—C2A	1.473 (4)	C3E—N4E	1.472 (4)
C2A—C3A	1.516 (5)	C3E—H31E	0.97
C2A—H21A	0.97	C3E—H32E	0.97
C2A—H22A	0.97	N4E—H41E	0.89
C3A—N4A	1.483 (4)	N4E—H42E	0.89
C3A—H31A	0.97	N4E—H43E	0.89
C3A—H32A	0.97	C5E—C6E	1.503 (5)
N4A—H41A	0.89	C5E—H51E	0.97
N4A—H42A	0.89	C5E—H52E	0.97
N4A—H43A	0.89	C6E—N7E	1.483 (4)
C5A—C6A	1.508 (5)	C6E—H61E	0.97
C5A—H51A	0.97	C6E—H62E	0.97
C5A—H52A	0.97	N7E—H71E	0.89
C6A—N7A	1.474 (5)	N7E—H72E	0.89
C6A—H61A	0.97	N7E—H73E	0.89
C6A—H62A	0.97	C8E—C9E	1.504 (5)
N7A—H71A	0.89	C8E—H81E	0.97
N7A—H72A	0.89	C8E—H82E	0.97
N7A—H73A	0.89	C9E—N10E	1.477 (5)
C8A—C9A	1.510 (5)	C9E—H91E	0.97
C8A—H81A	0.97	C9E—H92E	0.97
C8A—H82A	0.97	N10E—H11E	0.89
C9A—N10A	1.486 (4)	N10E—H12E	0.89
C9A—H91A	0.97	N10E—H13E	0.89
C9A—H92A	0.97	C1F—C2F	1.386 (4)
N10A—H11A	0.89	C1F—C6F	1.387 (4)
N10A—H12A	0.89	C1F—C11F	1.510 (5)
N10A—H13A	0.89	C11F—O11F	1.241 (4)
C1B—C6B	1.384 (4)	C11F—O10F	1.263 (4)
C1B—C2B	1.393 (4)	C2F—C3F	1.376 (5)
C1B—C11B	1.511 (5)	C2F—H2F	0.93
C11B—O11B	1.236 (4)	C3F—C4F	1.383 (4)
C11B—O10B	1.253 (4)	C3F—H3F	0.93
C2B—C3B	1.384 (5)	C4F—C5F	1.370 (5)
C2B—H2B	0.93	C4F—N41F	1.475 (4)
C3B—C4B	1.376 (5)	N41F—O41F	1.214 (4)
C3B—H3B	0.93	N41F—O42F	1.226 (4)
C4B—C5B	1.376 (5)	C5F—C6F	1.375 (5)
C4B—N41B	1.464 (5)	C5F—H5F	0.93
N41B—O41B	1.217 (5)	C6F—H6F	0.93
N41B—O42B	1.224 (5)	C1G—C6G	1.367 (5)
C5B—C6B	1.370 (5)	C1G—C2G	1.391 (5)
C5B—H5B	0.93	C1G—C11G	1.509 (5)
C6B—H6B	0.93	C11G—O10G	1.245 (4)
C1C—C6C	1.380 (5)	C11G—O11G	1.258 (4)
C1C—C2C	1.381 (4)	C2G—C3G	1.378 (5)
C1C—C11C	1.517 (5)	C2G—H2G	0.93
C11C—O10C	1.240 (5)	C3G—C4G	1.342 (7)
C11C—O11C	1.249 (5)	C3G—H3G	0.93
C2C—C3C	1.369 (5)	C4G—C5G	1.361 (7)
C2C—H2C	0.93	C4G—N41G	1.486 (6)
C3C—C4C	1.369 (5)	N41G—O42G	1.220 (6)
C3C—H3C	0.93	N41G—O41G	1.237 (6)
C4C—C5C	1.379 (4)	C5G—C6G	1.399 (6)
C4C—N41C	1.478 (4)	C5G—H5G	0.93
N41C—O42C	1.197 (4)	C6G—H6G	0.93
N41C—O41C	1.212 (4)	C1H—C2H	1.374 (7)
C5C—C6C	1.384 (5)	C1H—C6H	1.395 (7)
C5C—H5C	0.93	C1H—C11H	1.532 (7)
C6C—H6C	0.93	C11H—O10H	1.211 (8)
C1D—C6D	1.385 (4)	C11H—O11H	1.259 (8)
C1D—C2D	1.388 (4)	C2H—C3H	1.366 (6)
C1D—C11D	1.506 (4)	C2H—H2H	0.93
C11D—O11D	1.227 (4)	C3H—C4H	1.382 (6)
C11D—O10D	1.273 (3)	C3H—H3H	0.93
C2D—C3D	1.383 (4)	C4H—C5H	1.359 (6)
C2D—H2D	0.93	C4H—N41H	1.475 (6)
C3D—C4D	1.368 (4)	N41H—O42H	1.204 (5)
C3D—H3D	0.93	N41H—O41H	1.209 (5)
C4D—C5D	1.367 (4)	C5H—C6H	1.385 (6)
C4D—N41D	1.477 (4)	C5H—H5H	0.93
N41D—O41D	1.214 (4)	C6H—H6H	0.93
N41D—O42D	1.223 (4)	O1W—H11	0.81 (3)
C5D—C6D	1.377 (4)	O1W—H12	0.81 (3)
C5D—H5D	0.93	O2W—H21	0.80 (5)
C6D—H6D	0.93	O2W—H22	0.81 (3)
N1E—C2E	1.457 (4)	O3W—H31	0.82 (5)
N1E—C8E	1.467 (5)	O3W—H32	0.82 (5)
N1E—C5E	1.472 (4)	O41W—O42W	1.287 (11)
C2E—C3E	1.505 (5)

C8A—N1A—C5A	109.6 (2)	C8E—N1E—C5E	109.5 (3)
C8A—N1A—C2A	111.3 (2)	N1E—C2E—C3E	113.1 (3)
C5A—N1A—C2A	109.8 (2)	N1E—C2E—H21E	109.0
N1A—C2A—C3A	112.2 (3)	C3E—C2E—H21E	109.0
N1A—C2A—H21A	109.2	N1E—C2E—H22E	109.0
C3A—C2A—H21A	109.2	C3E—C2E—H22E	109.0
N1A—C2A—H22A	109.1	H21E—C2E—H22E	107.8
C3A—C2A—H22A	109.2	N4E—C3E—C2E	111.9 (3)
H21A—C2A—H22A	107.9	N4E—C3E—H31E	109.2
N4A—C3A—C2A	110.2 (3)	C2E—C3E—H31E	109.2
N4A—C3A—H31A	109.6	N4E—C3E—H32E	109.3
C2A—C3A—H31A	109.6	C2E—C3E—H32E	109.2
N4A—C3A—H32A	109.6	H31E—C3E—H32E	107.9
C2A—C3A—H32A	109.6	C3E—N4E—H41E	109.5
H31A—C3A—H32A	108.1	C3E—N4E—H42E	109.5
C3A—N4A—H41A	109.5	H41E—N4E—H42E	109.5
C3A—N4A—H42A	109.5	C3E—N4E—H43E	109.5
H41A—N4A—H42A	109.5	H41E—N4E—H43E	109.5
C3A—N4A—H43A	109.5	H42E—N4E—H43E	109.5
H41A—N4A—H43A	109.5	N1E—C5E—C6E	113.4 (3)
H42A—N4A—H43A	109.5	N1E—C5E—H51E	108.9
N1A—C5A—C6A	113.4 (3)	C6E—C5E—H51E	108.9
N1A—C5A—H51A	108.9	N1E—C5E—H52E	108.9
C6A—C5A—H51A	108.9	C6E—C5E—H52E	108.9
N1A—C5A—H52A	108.9	H51E—C5E—H52E	107.7
C6A—C5A—H52A	108.9	N7E—C6E—C5E	112.7 (3)
H51A—C5A—H52A	107.7	N7E—C6E—H61E	109.0
N7A—C6A—C5A	111.9 (3)	C5E—C6E—H61E	109.0
N7A—C6A—H61A	109.2	N7E—C6E—H62E	109.0
C5A—C6A—H61A	109.2	C5E—C6E—H62E	109.0
N7A—C6A—H62A	109.3	H61E—C6E—H62E	107.8
C5A—C6A—H62A	109.2	C6E—N7E—H71E	109.5
H61A—C6A—H62A	107.9	C6E—N7E—H72E	109.5
C6A—N7A—H71A	109.5	H71E—N7E—H72E	109.5
C6A—N7A—H72A	109.5	C6E—N7E—H73E	109.5
H71A—N7A—H72A	109.5	H71E—N7E—H73E	109.5
C6A—N7A—H73A	109.5	H72E—N7E—H73E	109.5
H71A—N7A—H73A	109.5	N1E—C8E—C9E	112.6 (3)
H72A—N7A—H73A	109.5	N1E—C8E—H81E	109.1
N1A—C8A—C9A	113.5 (3)	C9E—C8E—H81E	109.1
N1A—C8A—H81A	108.9	N1E—C8E—H82E	109.1
C9A—C8A—H81A	108.9	C9E—C8E—H82E	109.1
N1A—C8A—H82A	108.9	H81E—C8E—H82E	107.8
C9A—C8A—H82A	108.9	N10E—C9E—C8E	110.6 (3)
H81A—C8A—H82A	107.7	N10E—C9E—H91E	109.5
N10A—C9A—C8A	112.5 (3)	C8E—C9E—H91E	109.5
N10A—C9A—H91A	109.1	N10E—C9E—H92E	109.5
C8A—C9A—H91A	109.1	C8E—C9E—H92E	109.5
N10A—C9A—H92A	109.1	H91E—C9E—H92E	108.1
C8A—C9A—H92A	109.1	C9E—N10E—H11E	109.5
H91A—C9A—H92A	107.8	C9E—N10E—H12E	109.5
C9A—N10A—H11A	109.5	H11E—N10E—H12E	109.5
C9A—N10A—H12A	109.5	C9E—N10E—H13E	109.5
H11A—N10A—H12A	109.5	H11E—N10E—H13E	109.5
C9A—N10A—H13A	109.5	H12E—N10E—H13E	109.5
H11A—N10A—H13A	109.5	C2F—C1F—C6F	118.2 (3)
H12A—N10A—H13A	109.5	C2F—C1F—C11F	121.4 (3)
C6B—C1B—C2B	118.9 (3)	C6F—C1F—C11F	120.4 (3)
C6B—C1B—C11B	119.7 (3)	O11F—C11F—O10F	124.5 (3)
C2B—C1B—C11B	121.4 (3)	O11F—C11F—C1F	118.0 (3)
O11B—C11B—O10B	123.8 (3)	O10F—C11F—C1F	117.5 (3)
O11B—C11B—C1B	118.3 (3)	C3F—C2F—C1F	121.4 (3)
O10B—C11B—C1B	118.0 (3)	C3F—C2F—H2F	119.3
C3B—C2B—C1B	120.8 (3)	C1F—C2F—H2F	119.3
C3B—C2B—H2B	119.6	C2F—C3F—C4F	118.1 (3)
C1B—C2B—H2B	119.6	C2F—C3F—H3F	120.9
C4B—C3B—C2B	117.9 (3)	C4F—C3F—H3F	120.9
C4B—C3B—H3B	121.0	C5F—C4F—C3F	122.4 (3)
C2B—C3B—H3B	121.0	C5F—C4F—N41F	118.8 (3)
C5B—C4B—C3B	122.7 (3)	C3F—C4F—N41F	118.8 (3)
C5B—C4B—N41B	118.6 (4)	O41F—N41F—O42F	123.4 (3)
C3B—C4B—N41B	118.7 (4)	O41F—N41F—C4F	117.8 (3)
O41B—N41B—O42B	123.9 (4)	O42F—N41F—C4F	118.8 (3)
O41B—N41B—C4B	117.9 (4)	C4F—C5F—C6F	118.1 (3)
O42B—N41B—C4B	118.2 (4)	C4F—C5F—H5F	121.0
C6B—C5B—C4B	118.4 (3)	C6F—C5F—H5F	120.9
C6B—C5B—H5B	120.8	C5F—C6F—C1F	121.7 (3)
C4B—C5B—H5B	120.8	C5F—C6F—H6F	119.1
C5B—C6B—C1B	121.3 (3)	C1F—C6F—H6F	119.1
C5B—C6B—H6B	119.4	C6G—C1G—C2G	119.5 (4)
C1B—C6B—H6B	119.4	C6G—C1G—C11G	121.1 (3)
C6C—C1C—C2C	119.7 (3)	C2G—C1G—C11G	119.4 (4)
C6C—C1C—C11C	120.3 (3)	O10G—C11G—O11G	125.1 (3)
C2C—C1C—C11C	120.0 (3)	O10G—C11G—C1G	118.5 (3)
O10C—C11C—O11C	124.3 (4)	O11G—C11G—C1G	116.4 (4)
O10C—C11C—C1C	117.9 (4)	C3G—C2G—C1G	119.2 (4)
O11C—C11C—C1C	117.7 (4)	C3G—C2G—H2G	120.4
C3C—C2C—C1C	120.1 (3)	C1G—C2G—H2G	120.4
C3C—C2C—H2C	119.9	C4G—C3G—C2G	120.5 (4)
C1C—C2C—H2C	119.9	C4G—C3G—H3G	119.8
C4C—C3C—C2C	119.4 (3)	C2G—C3G—H3G	119.8
C4C—C3C—H3C	120.3	C3G—C4G—C5G	122.2 (4)
C2C—C3C—H3C	120.3	C3G—C4G—N41G	118.5 (5)
C3C—C4C—C5C	122.0 (3)	C5G—C4G—N41G	119.4 (6)
C3C—C4C—N41C	118.8 (3)	O42G—N41G—O41G	128.1 (5)
C5C—C4C—N41C	119.1 (3)	O42G—N41G—C4G	116.0 (6)
O42C—N41C—O41C	124.2 (4)	O41G—N41G—C4G	115.8 (6)
O42C—N41C—C4C	118.1 (3)	C4G—C5G—C6G	118.1 (5)
O41C—N41C—C4C	117.7 (4)	C4G—C5G—H5G	121.0
C4C—C5C—C6C	117.8 (3)	C6G—C5G—H5G	121.0
C4C—C5C—H5C	121.1	C1G—C6G—C5G	120.6 (5)
C6C—C5C—H5C	121.1	C1G—C6G—H6G	119.7
C1C—C6C—C5C	120.8 (3)	C5G—C6G—H6G	119.7
C1C—C6C—H6C	119.6	C2H—C1H—C6H	118.3 (5)
C5C—C6C—H6C	119.6	C2H—C1H—C11H	120.6 (6)
C6D—C1D—C2D	119.1 (3)	C6H—C1H—C11H	121.1 (6)
C6D—C1D—C11D	119.1 (3)	O10H—C11H—O11H	127.1 (6)
C2D—C1D—C11D	121.8 (3)	O10H—C11H—C1H	118.4 (7)
O11D—C11D—O10D	124.3 (3)	O11H—C11H—C1H	114.5 (7)
O11D—C11D—C1D	118.1 (3)	C3H—C2H—C1H	120.8 (6)
O10D—C11D—C1D	117.7 (3)	C3H—C2H—H2H	119.6
C3D—C2D—C1D	120.1 (3)	C1H—C2H—H2H	119.6
C3D—C2D—H2D	120.0	C2H—C3H—C4H	119.9 (5)
C1D—C2D—H2D	120.0	C2H—C3H—H3H	120.1
C4D—C3D—C2D	118.8 (3)	C4H—C3H—H3H	120.1
C4D—C3D—H3D	120.6	C5H—C4H—C3H	121.3 (4)
C2D—C3D—H3D	120.6	C5H—C4H—N41H	119.4 (5)
C5D—C4D—C3D	122.7 (3)	C3H—C4H—N41H	119.3 (4)
C5D—C4D—N41D	117.9 (3)	O42H—N41H—O41H	122.8 (5)
C3D—C4D—N41D	119.3 (3)	O42H—N41H—C4H	119.1 (4)
O41D—N41D—O42D	123.3 (3)	O41H—N41H—C4H	118.1 (5)
O41D—N41D—C4D	118.6 (3)	C4H—C5H—C6H	118.4 (5)
O42D—N41D—C4D	118.1 (3)	C4H—C5H—H5H	120.8
C4D—C5D—C6D	118.0 (3)	C6H—C5H—H5H	120.8
C4D—C5D—H5D	121.0	C5H—C6H—C1H	121.4 (5)
C6D—C5D—H5D	121.0	C5H—C6H—H6H	119.3
C5D—C6D—C1D	121.2 (3)	C1H—C6H—H6H	119.3
C5D—C6D—H6D	119.4	H11—O1W—H12	106 (3)
C1D—C6D—H6D	119.4	H21—O2W—H22	107 (4)
C2E—N1E—C8E	110.7 (3)	H31—O3W—H32	106 (5)
C2E—N1E—C5E	109.9 (3)

C8A—N1A—C2A—C3A	−154.6 (3)	C8E—N1E—C2E—C3E	−158.5 (3)
C5A—N1A—C2A—C3A	83.9 (3)	C5E—N1E—C2E—C3E	80.4 (4)
N1A—C2A—C3A—N4A	59.7 (4)	N1E—C2E—C3E—N4E	61.2 (4)
C8A—N1A—C5A—C6A	75.6 (4)	C2E—N1E—C5E—C6E	−159.4 (3)
C2A—N1A—C5A—C6A	−161.8 (3)	C8E—N1E—C5E—C6E	78.7 (4)
N1A—C5A—C6A—N7A	78.2 (4)	N1E—C5E—C6E—N7E	64.6 (4)
C5A—N1A—C8A—C9A	−165.3 (3)	C2E—N1E—C8E—C9E	80.7 (4)
C2A—N1A—C8A—C9A	73.0 (3)	C5E—N1E—C8E—C9E	−158.0 (3)
N1A—C8A—C9A—N10A	58.2 (4)	N1E—C8E—C9E—N10E	59.5 (4)
C6B—C1B—C11B—O11B	−2.9 (5)	C2F—C1F—C11F—O11F	174.6 (3)
C2B—C1B—C11B—O11B	176.7 (3)	C6F—C1F—C11F—O11F	−6.1 (5)
C6B—C1B—C11B—O10B	177.4 (3)	C2F—C1F—C11F—O10F	−5.3 (5)
C2B—C1B—C11B—O10B	−2.9 (5)	C6F—C1F—C11F—O10F	174.0 (3)
C6B—C1B—C2B—C3B	1.3 (5)	C6F—C1F—C2F—C3F	−1.7 (5)
C11B—C1B—C2B—C3B	−178.4 (3)	C11F—C1F—C2F—C3F	177.6 (3)
C1B—C2B—C3B—C4B	−1.1 (5)	C1F—C2F—C3F—C4F	0.8 (5)
C2B—C3B—C4B—C5B	0.4 (5)	C2F—C3F—C4F—C5F	0.6 (5)
C2B—C3B—C4B—N41B	180.0 (3)	C2F—C3F—C4F—N41F	−177.9 (3)
C5B—C4B—N41B—O41B	172.0 (4)	C5F—C4F—N41F—O41F	178.8 (3)
C3B—C4B—N41B—O41B	−7.6 (6)	C3F—C4F—N41F—O41F	−2.7 (5)
C5B—C4B—N41B—O42B	−6.5 (6)	C5F—C4F—N41F—O42F	−2.0 (5)
C3B—C4B—N41B—O42B	173.9 (4)	C3F—C4F—N41F—O42F	176.5 (3)
C3B—C4B—C5B—C6B	0.1 (5)	C3F—C4F—C5F—C6F	−0.9 (5)
N41B—C4B—C5B—C6B	−179.5 (3)	N41F—C4F—C5F—C6F	177.6 (3)
C4B—C5B—C6B—C1B	0.1 (5)	C4F—C5F—C6F—C1F	−0.1 (5)
C2B—C1B—C6B—C5B	−0.8 (5)	C2F—C1F—C6F—C5F	1.4 (5)
C11B—C1B—C6B—C5B	178.8 (3)	C11F—C1F—C6F—C5F	−177.9 (3)
C6C—C1C—C11C—O10C	169.4 (4)	C6G—C1G—C11G—O10G	176.8 (3)
C2C—C1C—C11C—O10C	−9.5 (5)	C2G—C1G—C11G—O10G	−4.2 (5)
C6C—C1C—C11C—O11C	−6.2 (5)	C6G—C1G—C11G—O11G	−3.3 (5)
C2C—C1C—C11C—O11C	174.9 (3)	C2G—C1G—C11G—O11G	175.7 (3)
C6C—C1C—C2C—C3C	1.3 (5)	C6G—C1G—C2G—C3G	0.4 (5)
C11C—C1C—C2C—C3C	−179.8 (3)	C11G—C1G—C2G—C3G	−178.7 (3)
C1C—C2C—C3C—C4C	−1.5 (5)	C1G—C2G—C3G—C4G	−0.5 (6)
C2C—C3C—C4C—C5C	0.3 (5)	C2G—C3G—C4G—C5G	0.0 (6)
C2C—C3C—C4C—N41C	−179.4 (3)	C2G—C3G—C4G—N41G	178.8 (3)
C3C—C4C—N41C—O42C	169.3 (4)	C3G—C4G—N41G—O42G	−170.6 (4)
C5C—C4C—N41C—O42C	−10.5 (5)	C5G—C4G—N41G—O42G	8.3 (6)
C3C—C4C—N41C—O41C	−12.0 (5)	C3G—C4G—N41G—O41G	6.2 (6)
C5C—C4C—N41C—O41C	168.2 (3)	C5G—C4G—N41G—O41G	−175.0 (4)
C3C—C4C—C5C—C6C	1.1 (5)	C3G—C4G—C5G—C6G	0.5 (6)
N41C—C4C—C5C—C6C	−179.2 (3)	N41G—C4G—C5G—C6G	−178.3 (3)
C2C—C1C—C6C—C5C	0.2 (5)	C2G—C1G—C6G—C5G	0.2 (5)
C11C—C1C—C6C—C5C	−178.7 (3)	C11G—C1G—C6G—C5G	179.2 (3)
C4C—C5C—C6C—C1C	−1.3 (5)	C4G—C5G—C6G—C1G	−0.6 (6)
C6D—C1D—C11D—O11D	0.4 (5)	C2H—C1H—C11H—O10H	3.1 (8)
C2D—C1D—C11D—O11D	−179.6 (3)	C6H—C1H—C11H—O10H	−176.7 (5)
C6D—C1D—C11D—O10D	−179.2 (3)	C2H—C1H—C11H—O11H	−175.7 (5)
C2D—C1D—C11D—O10D	0.9 (5)	C6H—C1H—C11H—O11H	4.5 (7)
C6D—C1D—C2D—C3D	1.2 (5)	C6H—C1H—C2H—C3H	−1.7 (6)
C11D—C1D—C2D—C3D	−178.9 (3)	C11H—C1H—C2H—C3H	178.5 (4)
C1D—C2D—C3D—C4D	−1.5 (5)	C1H—C2H—C3H—C4H	1.0 (7)
C2D—C3D—C4D—C5D	0.6 (5)	C2H—C3H—C4H—C5H	0.5 (6)
C2D—C3D—C4D—N41D	−179.3 (3)	C2H—C3H—C4H—N41H	−177.9 (4)
C5D—C4D—N41D—O41D	178.4 (3)	C5H—C4H—N41H—O42H	−2.0 (6)
C3D—C4D—N41D—O41D	−1.7 (5)	C3H—C4H—N41H—O42H	176.4 (4)
C5D—C4D—N41D—O42D	−1.1 (5)	C5H—C4H—N41H—O41H	178.1 (4)
C3D—C4D—N41D—O42D	178.8 (3)	C3H—C4H—N41H—O41H	−3.4 (6)
C3D—C4D—C5D—C6D	0.7 (5)	C3H—C4H—C5H—C6H	−1.1 (6)
N41D—C4D—C5D—C6D	−179.4 (3)	N41H—C4H—C5H—C6H	177.2 (3)
C4D—C5D—C6D—C1D	−1.1 (5)	C4H—C5H—C6H—C1H	0.4 (6)
C2D—C1D—C6D—C5D	0.2 (5)	C2H—C1H—C6H—C5H	1.1 (6)
C11D—C1D—C6D—C5D	−179.7 (3)	C11H—C1H—C6H—C5H	−179.1 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N4A—H41A···O11Cⁱ	0.89	1.91	2.787 (4)	168
N4A—H42A···O10Bⁱ	0.89	2.30	2.938 (4)	128
N4A—H42A···O11Bⁱ	0.89	2.37	3.086 (4)	137
N4A—H42A···O10Cⁱⁱ	0.89	2.63	3.130 (5)	116
N4A—H43A···O11Bⁱⁱ	0.89	1.98	2.839 (4)	162
N7A—H71A···O11Cⁱ	0.89	1.85	2.703 (5)	161
N7A—H72A···O1Wⁱⁱⁱ	0.89	1.91	2.748 (4)	156
N7A—H73A···O42W	0.89	1.68	2.495 (11)	151
N7A—H73A···O41W	0.89	2.23	3.119 (8)	173
N10A—H11A···O10Fⁱ	0.89	2.18	3.061 (4)	169
N10A—H11A···O11Fⁱ	0.89	2.27	2.902 (4)	128
N10A—H12A···O10Cⁱ	0.89	2.50	3.162 (5)	132
N10A—H12A···O11Bⁱⁱ	0.89	2.53	2.995 (4)	114
N10A—H13A···O11Dⁱⁱ	0.89	2.01	2.841 (4)	155
N4E—H41E···O2W	0.89	1.98	2.815 (5)	156
N4E—H42E···O10Dⁱ	0.89	1.98	2.849 (3)	164
N4E—H43E···O11F^iv	0.89	2.30	2.968 (4)	132
N4E—H43E···O11Fⁱⁱ	0.89	2.48	3.017 (4)	119
N7E—H71E···O10F^iv	0.89	2.03	2.873 (4)	157
N7E—H72E···O10Dⁱ	0.89	1.98	2.838 (3)	162
N7E—H73E···O11Gⁱ	0.89	1.90	2.742 (4)	158
N10E—H11E···O10Dⁱ	0.89	2.01	2.859 (4)	160
N10E—H12E···O10Bⁱ	0.89	1.88	2.734 (4)	159
N10E—H13E···O3Wⁱⁱⁱ	0.89	1.86	2.733 (5)	166
O1W—H11···O10G^v	0.81 (3)	1.92 (3)	2.722 (4)	171 (4)
O1W—H12···O11Gⁱ	0.81 (2)	2.02 (3)	2.805 (4)	166 (5)
O2W—H21···O10Cⁱⁱ	0.80 (5)	2.03 (4)	2.625 (4)	129 (4)
O2W—H22···O10Bⁱ	0.81 (3)	2.19 (2)	2.943 (5)	154 (5)
O3W—H31···O10H	0.82 (5)	2.03 (3)	2.812 (6)	177 (7)
O3W—H32···O11Hⁱⁱⁱ	0.82 (5)	2.03 (5)	2.821 (6)	163 (5)

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

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