2,6-Bis(5,6-di­cyclo­hexyl-1,2,4-triazin-3-yl)­pyridine–di­chloro­methane–water (1/1/0.625)

Roblou, E.; Ätt-Haddou, H.; Sasaki, I.; Daran, J.-C.

doi:10.1107/S1600536803015745

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2,6-Bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine-dichloromethane-water (1/1/0.625)

E. Roblou, H. Aït-Haddou, I. Sasaki and J.-C. Daran

The title compound, 2,6-bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine, C₃₅H₅₇N₇·CH₂Cl₂·0.625H₂O, crystallizes with two molecules in the asymmetric unit, along with 1.25 molecules of water and two molecules of dichloromethane. The water molecules are involved in hydrogen-bond interactions with some N atoms of the triazine rings.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015745/ac6046sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015745/ac6046Isup2.hkl Contains datablock I

CCDC reference: 221701

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.058
wR factor = 0.155
Data-to-parameter ratio = 13.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFLT_03
         From the CIF: _diffrn_reflns_theta_max           25.02
         From the CIF: _reflns_number_total              11727
         TEST2: Reflns within _diffrn_reflns_theta_max
         Count of symmetry unique reflns        12448
         Completeness (_total/calc)             94.21%
          Alert C: < 95% complete

PLAT_302  Alert C Anion/Solvent Disorder .........................       3.00 Perc.

PLAT_731  Alert C Bond    Calc     0.83(3), Rep   0.832(10) ......       3.00 su-Rat
                     O1   -H2O1    1.555   1.555

PLAT_732  Alert C Angle   Calc      110(4), Rep   109.9(17) ......       2.35 su-Rat
                     H1O1 -O1   -H2O1    1.555   1.555   1.555

PLAT_735  Alert C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
                     O1   -H1O1    1.555   1.555

PLAT_735  Alert C D-H     Calc     0.83(3), Rep   0.830(10) ......       3.00 su-Rat
                     O1   -H2O1    1.555   1.555

General Notes



FORMU_01  There is a discrepancy between the atom counts in the
          _chemical_formula_sum and _chemical_formula_moiety. This is
          usually due to the moiety formula being in the wrong format.
          Atom count from _chemical_formula_sum:   C72 H100.5 Cl4 N14 O1.25
          Atom count from _chemical_formula_moiety:C72 H120.5 Cl4 N14 O1.25


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 6 Alert Level C = Please check

Computing details top

Data collection: IPDS Software (Stoe & Cie, 2000); cell refinement: IPDS Software; data reduction: X-RED (Stoe & Cie, 1996); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top

Crystal data top

2C₃₅H₅₇N₇·2CH₂Cl₂·1.25H₂O	Z = 2
M_r = 1323.96	F(000) = 1417
Triclinic, P1	D_x = 1.247 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71069 Å
a = 12.167 (5) Å	Cell parameters from 8000 reflections
b = 15.961 (5) Å	θ = 2.2–26.1°
c = 19.293 (5) Å	µ = 0.22 mm⁻¹
α = 81.750 (5)°	T = 293 K
β = 76.040 (5)°	Block, yellow
γ = 76.840 (5)°	0.6 × 0.45 × 0.25 mm
V = 3525 (2) Å³

Data collection top

Stoe IPDS diffractometer	6377 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.055
Graphite monochromator	θ_max = 25.0°, θ_min = 2.2°
φ scans	h = −14→14
25502 measured reflections	k = −18→18
11727 independent reflections	l = −22→22

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)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.155	H atoms treated by a mixture of independent and constrained refinement
S = 0.89	w = 1/[σ²(F_o²) + (0.0856P)²] where P = (F_o² + 2F_c²)/3
11727 reflections	(Δ/σ)_max = 0.002
841 parameters	Δρ_max = 0.73 e Å⁻³
6 restraints	Δρ_min = −0.69 e Å⁻³

Special details top

Experimental. The data were collected on a Stoe Imaging Plate Diffraction System (IPDS) equipped with a nitrogen low temperature Oxford Cryosystem device. The crystal-to-detector distance was 70 mm. 133 frames(2 min per frame) were obtained with 0 < φ < 199.5° and with the crystals rotated through 1.5° in φ. Coverage of the unique set was over 92% complete to at least 26.05°.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances,

angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors

based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
N1	0.3828 (2)	0.41896 (16)	0.45392 (12)	0.0268 (6)
N11	0.3075 (2)	0.45826 (16)	0.63985 (12)	0.0268 (6)
N12	0.4253 (2)	0.33599 (17)	0.58402 (13)	0.0349 (7)
N13	0.4372 (2)	0.29457 (17)	0.64860 (13)	0.0343 (7)
N21	0.37218 (19)	0.45384 (15)	0.26780 (12)	0.0244 (6)
N22	0.4673 (2)	0.33300 (17)	0.33321 (13)	0.0364 (7)
N23	0.4826 (2)	0.28531 (17)	0.27853 (13)	0.0385 (7)
C1	0.3597 (2)	0.4649 (2)	0.51061 (15)	0.0267 (7)
C2	0.3828 (2)	0.4641 (2)	0.38954 (14)	0.0258 (7)
C3	0.3607 (2)	0.5533 (2)	0.37945 (15)	0.0292 (7)
H3	0.3613	0.5819	0.3339	0.035*
C4	0.3380 (3)	0.5985 (2)	0.43807 (16)	0.0315 (7)
H4	0.3245	0.6586	0.4327	0.038*
C5	0.3352 (3)	0.5544 (2)	0.50523 (15)	0.0308 (7)
H5	0.3172	0.5840	0.5459	0.037*
C11	0.3635 (3)	0.4158 (2)	0.58243 (15)	0.0274 (7)
C12	0.3172 (2)	0.41771 (19)	0.70394 (14)	0.0242 (7)
C13	0.3872 (2)	0.33393 (19)	0.70777 (15)	0.0244 (7)
C21	0.4077 (2)	0.4135 (2)	0.32709 (14)	0.0264 (7)
C22	0.3901 (2)	0.40754 (19)	0.21304 (14)	0.0231 (7)
C23	0.4413 (2)	0.31906 (19)	0.22056 (14)	0.0271 (7)
C121	0.2561 (2)	0.46650 (19)	0.76845 (14)	0.0252 (7)
H121	0.2322	0.4245	0.8084	0.030*
C122	0.3408 (3)	0.5098 (2)	0.78924 (19)	0.0425 (9)
H12A	0.4063	0.4663	0.7995	0.051*
H12B	0.3692	0.5493	0.7494	0.051*
C123	0.2841 (3)	0.5589 (3)	0.8545 (2)	0.0520 (10)
H12C	0.3388	0.5882	0.8652	0.062*
H12D	0.2623	0.5186	0.8955	0.062*
C124	0.1770 (3)	0.6252 (2)	0.8419 (2)	0.0497 (10)
H12E	0.1403	0.6539	0.8851	0.060*
H12F	0.1995	0.6686	0.8037	0.060*
C125	0.0932 (3)	0.5823 (2)	0.82202 (17)	0.0377 (8)
H12G	0.0275	0.6257	0.8119	0.045*
H12H	0.0650	0.5430	0.8622	0.045*
C126	0.1488 (3)	0.5325 (2)	0.75681 (17)	0.0371 (8)
H12I	0.1696	0.5726	0.7155	0.045*
H12J	0.0935	0.5031	0.7469	0.045*
C131	0.4128 (3)	0.28283 (19)	0.77661 (15)	0.0274 (7)
H131	0.3648	0.3145	0.8169	0.033*
C132	0.3845 (3)	0.1932 (2)	0.78641 (17)	0.0348 (8)
H13E	0.4308	0.1608	0.7468	0.042*
H13F	0.3037	0.1985	0.7858	0.042*
C133	0.4085 (3)	0.1440 (2)	0.85711 (17)	0.0362 (8)
H13I	0.3572	0.1735	0.8970	0.043*
H13J	0.3929	0.0863	0.8609	0.043*
C134	0.5338 (3)	0.1377 (2)	0.86132 (17)	0.0371 (8)
H13G	0.5451	0.1106	0.9081	0.045*
H13H	0.5846	0.1017	0.8253	0.045*
C135	0.5649 (3)	0.2257 (2)	0.84943 (16)	0.0355 (8)
H13C	0.6463	0.2191	0.8490	0.043*
H13D	0.5209	0.2591	0.8889	0.043*
C136	0.5403 (3)	0.2751 (2)	0.77875 (15)	0.0298 (7)
H13A	0.5896	0.2448	0.7387	0.036*
H13B	0.5574	0.3323	0.7743	0.036*
C221	0.3528 (2)	0.45463 (19)	0.14599 (14)	0.0263 (7)
H221	0.3830	0.4163	0.1074	0.032*
C222	0.4005 (3)	0.5364 (2)	0.12239 (18)	0.0448 (9)
H22E	0.4844	0.5216	0.1115	0.054*
H22F	0.3763	0.5733	0.1614	0.054*
C223	0.3593 (3)	0.5861 (3)	0.05633 (18)	0.0478 (10)
H22A	0.3884	0.6393	0.0444	0.057*
H22B	0.3902	0.5517	0.0158	0.057*
C224	0.2306 (3)	0.6068 (2)	0.06920 (19)	0.0548 (11)
H22C	0.2001	0.6469	0.1058	0.066*
H22D	0.2073	0.6346	0.0254	0.066*
C225	0.1813 (3)	0.5277 (3)	0.0926 (2)	0.0670 (14)
H22G	0.2032	0.4914	0.0532	0.080*
H22H	0.0976	0.5441	0.1041	0.080*
C226	0.2221 (3)	0.4752 (3)	0.15830 (19)	0.0518 (11)
H22I	0.1902	0.5079	0.1998	0.062*
H22J	0.1936	0.4218	0.1683	0.062*
C231	0.4550 (2)	0.25803 (19)	0.16568 (15)	0.0279 (7)
H231	0.3931	0.2797	0.1393	0.033*
C232	0.4449 (3)	0.1665 (2)	0.19844 (17)	0.0364 (8)
H23A	0.5055	0.1433	0.2247	0.044*
H23B	0.3710	0.1680	0.2320	0.044*
C233	0.4547 (3)	0.1082 (2)	0.14118 (19)	0.0427 (9)
H23C	0.3913	0.1293	0.1168	0.051*
H23D	0.4493	0.0503	0.1633	0.051*
C234	0.5688 (3)	0.1054 (2)	0.08710 (17)	0.0372 (8)
H23E	0.6320	0.0791	0.1107	0.045*
H23F	0.5718	0.0700	0.0496	0.045*
C235	0.5836 (3)	0.1953 (2)	0.05401 (16)	0.0376 (8)
H23G	0.5260	0.2189	0.0255	0.045*
H23H	0.6593	0.1919	0.0224	0.045*
C236	0.5709 (3)	0.2548 (2)	0.11135 (16)	0.0341 (8)
H23I	0.5761	0.3126	0.0888	0.041*
H23J	0.6338	0.2347	0.1363	0.041*
O1	0.6082 (2)	0.27767 (18)	0.44787 (15)	0.0595 (8)
H1O1	0.581 (3)	0.294 (3)	0.4113 (12)	0.089*
H2O1	0.563 (3)	0.299 (3)	0.4834 (12)	0.089*
N6	0.1384 (2)	0.08894 (17)	0.05134 (12)	0.0280 (6)
N61	0.1742 (2)	0.04758 (16)	0.23467 (12)	0.0294 (6)
N62	0.1206 (3)	0.17943 (18)	0.16624 (13)	0.0430 (8)
N63	0.1105 (3)	0.22312 (18)	0.22296 (14)	0.0428 (8)
N71	0.1464 (2)	0.04333 (16)	−0.12702 (13)	0.0289 (6)
N72	0.0692 (2)	0.17377 (17)	−0.07176 (13)	0.0347 (7)
N73	0.0481 (2)	0.21571 (17)	−0.13472 (13)	0.0346 (7)
C6	0.1544 (2)	0.0446 (2)	0.11437 (15)	0.0285 (7)
C7	0.1370 (2)	0.0428 (2)	−0.00088 (15)	0.0270 (7)
C8	0.1503 (2)	−0.0464 (2)	0.00692 (15)	0.0296 (7)
H8	0.1479	−0.0760	−0.0307	0.035*
C9	0.1673 (2)	−0.0906 (2)	0.07202 (16)	0.0312 (7)
H9	0.1761	−0.1504	0.0790	0.037*
C10	0.1710 (2)	−0.0446 (2)	0.12578 (15)	0.0306 (7)
H10	0.1846	−0.0730	0.1694	0.037*
C61	0.1503 (3)	0.0948 (2)	0.17452 (15)	0.0284 (7)
C62	0.1644 (3)	0.0899 (2)	0.29072 (15)	0.0277 (7)
C63	0.1279 (3)	0.1804 (2)	0.28515 (15)	0.0294 (7)
C71	0.1175 (2)	0.0908 (2)	−0.07059 (15)	0.0272 (7)
C72	0.1243 (2)	0.0838 (2)	−0.18866 (15)	0.0282 (7)
C73	0.0739 (2)	0.1726 (2)	−0.19231 (15)	0.0269 (7)
C621	0.1915 (3)	0.0340 (2)	0.35724 (15)	0.0331 (8)
H621	0.1860	0.0719	0.3942	0.040*
C622	0.1042 (3)	−0.0244 (2)	0.38591 (18)	0.0468 (10)
H62A	0.1049	−0.0597	0.3488	0.056*
H62B	0.0273	0.0109	0.3983	0.056*
C623	0.1318 (4)	−0.0830 (3)	0.4519 (2)	0.0598 (12)
H62G	0.1233	−0.0479	0.4907	0.072*
H62H	0.0770	−0.1212	0.4673	0.072*
C624	0.2520 (4)	−0.1360 (2)	0.4367 (2)	0.0613 (13)
H62I	0.2681	−0.1693	0.4806	0.074*
H62J	0.2575	−0.1763	0.4023	0.074*
C625	0.3407 (4)	−0.0814 (3)	0.4076 (2)	0.0558 (11)
H62C	0.4161	−0.1185	0.3944	0.067*
H62D	0.3436	−0.0473	0.4447	0.067*
C626	0.3142 (3)	−0.0202 (2)	0.34149 (18)	0.0473 (10)
H62E	0.3692	0.0179	0.3274	0.057*
H62F	0.3231	−0.0540	0.3018	0.057*
C631	0.1053 (3)	0.2348 (2)	0.34663 (15)	0.0306 (7)
H631	0.1546	0.2049	0.3797	0.037*
C632	0.1332 (3)	0.3243 (2)	0.32358 (17)	0.0375 (8)
H63I	0.2137	0.3186	0.2989	0.045*
H63J	0.0861	0.3551	0.2903	0.045*
C633	0.1108 (3)	0.3756 (2)	0.38766 (18)	0.0410 (8)
H63E	0.1269	0.4328	0.3714	0.049*
H63F	0.1622	0.3471	0.4192	0.049*
C634	−0.0145 (3)	0.3834 (2)	0.42894 (18)	0.0433 (9)
H63G	−0.0258	0.4134	0.4712	0.052*
H63H	−0.0655	0.4172	0.3990	0.052*
C635	−0.0453 (3)	0.2948 (2)	0.45149 (18)	0.0457 (9)
H63A	−0.0006	0.2636	0.4859	0.055*
H63B	−0.1265	0.3018	0.4747	0.055*
C636	−0.0213 (3)	0.2428 (2)	0.38760 (16)	0.0362 (8)
H63C	−0.0721	0.2708	0.3556	0.043*
H63D	−0.0374	0.1856	0.4040	0.043*
C721	0.1549 (3)	0.0305 (2)	−0.25145 (16)	0.0348 (8)
H721	0.0974	0.0532	−0.2808	0.042*
C722	0.1508 (3)	−0.0644 (2)	−0.22854 (19)	0.0453 (9)
H72C	0.2074	−0.0890	−0.1996	0.054*
H72D	0.0749	−0.0691	−0.1996	0.054*
C723	0.1760 (4)	−0.1141 (3)	−0.2940 (2)	0.0598 (12)
H72G	0.1753	−0.1746	−0.2787	0.072*
H72H	0.1161	−0.0921	−0.3210	0.072*
C724	0.2919 (4)	−0.1060 (3)	−0.3416 (2)	0.0648 (13)
H72E	0.3039	−0.1355	−0.3842	0.078*
H72F	0.3525	−0.1335	−0.3163	0.078*
C725	0.2995 (4)	−0.0114 (3)	−0.3636 (2)	0.0690 (13)
H72I	0.3766	−0.0081	−0.3913	0.083*
H72J	0.2451	0.0143	−0.3939	0.083*
C726	0.2729 (3)	0.0390 (3)	−0.29821 (18)	0.0483 (10)
H72A	0.3319	0.0172	−0.2705	0.058*
H72B	0.2737	0.0995	−0.3137	0.058*
C731	0.0442 (3)	0.2254 (2)	−0.25981 (15)	0.0286 (7)
H731	0.0959	0.1980	−0.3013	0.034*
C732	0.0595 (3)	0.3186 (2)	−0.26581 (19)	0.0428 (9)
H73I	0.1388	0.3189	−0.2649	0.051*
H73J	0.0095	0.3468	−0.2249	0.051*
C733	0.0306 (3)	0.3693 (2)	−0.33521 (19)	0.0455 (9)
H73C	0.0376	0.4288	−0.3364	0.055*
H73D	0.0853	0.3445	−0.3762	0.055*
C734	−0.0902 (3)	0.3669 (2)	−0.34013 (18)	0.0388 (8)
H73G	−0.1039	0.3950	−0.3862	0.047*
H73H	−0.1452	0.3988	−0.3029	0.047*
C735	−0.1096 (3)	0.2756 (2)	−0.33205 (19)	0.0434 (9)
H73E	−0.0622	0.2460	−0.3729	0.052*
H73F	−0.1899	0.2770	−0.3316	0.052*
C736	−0.0800 (3)	0.2253 (2)	−0.26314 (17)	0.0352 (8)
H73A	−0.1328	0.2512	−0.2220	0.042*
H73B	−0.0894	0.1662	−0.2611	0.042*
O2	−0.1053 (10)	0.2095 (8)	0.0615 (7)	0.067 (3)	0.25
H1O2	−0.068 (11)	0.212 (14)	0.091 (7)	0.101*	0.25
H2O2	−0.066 (11)	0.187 (13)	0.026 (6)	0.101*	0.25
C100	0.3674 (4)	0.2002 (3)	0.4932 (2)	0.0609 (11)
H10A	0.3790	0.2571	0.4714	0.073*
H10B	0.4226	0.1784	0.5236	0.073*
Cl1	0.39112 (12)	0.13313 (10)	0.42800 (8)	0.0959 (5)
Cl2	0.22698 (14)	0.20835 (13)	0.54542 (8)	0.1340 (8)
C200	0.1439 (3)	0.3058 (2)	0.02431 (19)	0.0474 (10)
H20A	0.1325	0.2508	0.0146	0.057*
H20B	0.1114	0.3128	0.0747	0.057*
Cl3	0.07297 (11)	0.38768 (8)	−0.02663 (7)	0.0816 (4)
Cl4	0.29236 (10)	0.30535 (11)	0.00587 (8)	0.1049 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
N1	0.0286 (13)	0.0311 (15)	0.0184 (13)	0.0003 (11)	−0.0074 (10)	−0.0011 (11)
N11	0.0303 (13)	0.0301 (15)	0.0199 (13)	−0.0031 (11)	−0.0084 (10)	−0.0010 (11)
N12	0.0501 (17)	0.0328 (16)	0.0191 (13)	0.0027 (13)	−0.0136 (12)	−0.0014 (11)
N13	0.0475 (16)	0.0313 (16)	0.0213 (14)	0.0035 (13)	−0.0131 (12)	−0.0020 (11)
N21	0.0285 (13)	0.0262 (14)	0.0172 (12)	−0.0016 (11)	−0.0080 (10)	0.0008 (10)
N22	0.0495 (17)	0.0334 (16)	0.0217 (14)	0.0085 (13)	−0.0129 (12)	−0.0050 (12)
N23	0.0518 (17)	0.0347 (16)	0.0228 (14)	0.0083 (14)	−0.0122 (12)	−0.0027 (12)
C1	0.0249 (15)	0.0336 (19)	0.0200 (15)	0.0000 (14)	−0.0094 (12)	0.0005 (13)
C2	0.0250 (15)	0.0326 (18)	0.0184 (15)	−0.0009 (14)	−0.0085 (12)	0.0012 (13)
C3	0.0318 (16)	0.0364 (19)	0.0182 (15)	−0.0038 (14)	−0.0092 (12)	0.0027 (13)
C4	0.0367 (17)	0.0258 (18)	0.0295 (17)	−0.0012 (14)	−0.0095 (13)	0.0013 (14)
C5	0.0348 (17)	0.0341 (19)	0.0214 (16)	0.0013 (15)	−0.0088 (13)	−0.0043 (13)
C11	0.0316 (16)	0.0309 (18)	0.0207 (15)	−0.0048 (14)	−0.0105 (12)	−0.0004 (13)
C12	0.0260 (15)	0.0286 (17)	0.0183 (15)	−0.0036 (13)	−0.0094 (12)	0.0011 (12)
C13	0.0267 (15)	0.0258 (17)	0.0217 (15)	−0.0050 (13)	−0.0085 (12)	−0.0003 (12)
C21	0.0299 (16)	0.0298 (18)	0.0177 (15)	−0.0028 (14)	−0.0071 (12)	0.0017 (12)
C22	0.0238 (14)	0.0262 (17)	0.0170 (14)	−0.0040 (13)	−0.0040 (11)	0.0027 (12)
C23	0.0306 (16)	0.0293 (18)	0.0167 (15)	0.0005 (14)	−0.0039 (12)	0.0011 (12)
C121	0.0312 (16)	0.0270 (17)	0.0171 (14)	−0.0031 (14)	−0.0093 (12)	0.0013 (12)
C122	0.0330 (18)	0.049 (2)	0.049 (2)	−0.0066 (17)	−0.0072 (15)	−0.0185 (18)
C123	0.043 (2)	0.065 (3)	0.056 (2)	−0.0071 (19)	−0.0148 (18)	−0.031 (2)
C124	0.056 (2)	0.045 (2)	0.046 (2)	−0.0076 (19)	0.0011 (18)	−0.0205 (18)
C125	0.0336 (17)	0.041 (2)	0.0322 (18)	0.0077 (16)	−0.0079 (14)	−0.0059 (15)
C126	0.0348 (17)	0.040 (2)	0.0349 (18)	0.0053 (16)	−0.0134 (14)	−0.0096 (15)
C131	0.0352 (17)	0.0264 (17)	0.0205 (15)	−0.0047 (14)	−0.0106 (12)	0.0033 (13)
C132	0.0336 (17)	0.035 (2)	0.0387 (19)	−0.0112 (15)	−0.0153 (14)	0.0078 (15)
C133	0.0395 (18)	0.0305 (19)	0.0365 (18)	−0.0092 (16)	−0.0087 (14)	0.0084 (14)
C134	0.0446 (19)	0.033 (2)	0.0331 (18)	−0.0034 (16)	−0.0182 (15)	0.0094 (14)
C135	0.0395 (18)	0.038 (2)	0.0305 (18)	−0.0063 (16)	−0.0179 (14)	0.0057 (14)
C136	0.0348 (17)	0.0294 (18)	0.0281 (17)	−0.0076 (14)	−0.0155 (13)	0.0043 (13)
C221	0.0355 (17)	0.0263 (17)	0.0163 (14)	−0.0017 (14)	−0.0094 (12)	−0.0004 (12)
C222	0.055 (2)	0.054 (2)	0.0340 (19)	−0.0290 (19)	−0.0227 (16)	0.0197 (17)
C223	0.074 (3)	0.047 (2)	0.0321 (19)	−0.030 (2)	−0.0284 (18)	0.0213 (16)
C224	0.075 (3)	0.043 (2)	0.039 (2)	0.011 (2)	−0.0284 (19)	0.0102 (17)
C225	0.048 (2)	0.097 (4)	0.059 (3)	−0.024 (2)	−0.037 (2)	0.040 (2)
C226	0.041 (2)	0.073 (3)	0.043 (2)	−0.022 (2)	−0.0229 (17)	0.0278 (19)
C231	0.0294 (16)	0.0270 (17)	0.0238 (16)	0.0020 (14)	−0.0069 (12)	−0.0016 (13)
C232	0.0371 (18)	0.0311 (19)	0.0342 (18)	−0.0071 (15)	0.0042 (14)	−0.0011 (14)
C233	0.044 (2)	0.029 (2)	0.051 (2)	−0.0065 (17)	−0.0032 (17)	−0.0057 (16)
C234	0.0449 (19)	0.0269 (18)	0.0348 (18)	−0.0006 (16)	−0.0023 (15)	−0.0082 (14)
C235	0.052 (2)	0.0280 (18)	0.0261 (17)	−0.0021 (16)	−0.0009 (15)	−0.0037 (14)
C236	0.0459 (19)	0.0272 (18)	0.0250 (16)	−0.0081 (15)	−0.0021 (14)	0.0030 (13)
O1	0.0700 (19)	0.0553 (18)	0.0522 (16)	0.0182 (14)	−0.0330 (14)	−0.0178 (14)
N6	0.0269 (13)	0.0329 (15)	0.0213 (13)	−0.0034 (12)	−0.0055 (10)	0.0032 (11)
N61	0.0373 (15)	0.0280 (15)	0.0208 (13)	−0.0054 (12)	−0.0079 (11)	0.0054 (11)
N62	0.067 (2)	0.0336 (17)	0.0214 (14)	0.0009 (15)	−0.0105 (13)	0.0033 (12)
N63	0.0644 (19)	0.0316 (16)	0.0239 (15)	0.0038 (15)	−0.0113 (13)	0.0063 (12)
N71	0.0311 (14)	0.0311 (15)	0.0249 (14)	−0.0030 (12)	−0.0116 (11)	0.0008 (11)
N72	0.0448 (16)	0.0299 (16)	0.0275 (14)	0.0000 (13)	−0.0138 (12)	0.0019 (12)
N73	0.0471 (16)	0.0319 (15)	0.0244 (14)	−0.0004 (13)	−0.0161 (12)	0.0011 (12)
C6	0.0249 (15)	0.0342 (19)	0.0210 (15)	−0.0017 (14)	−0.0027 (12)	0.0047 (13)
C7	0.0192 (14)	0.0350 (19)	0.0221 (15)	−0.0009 (13)	−0.0026 (12)	0.0015 (13)
C8	0.0287 (16)	0.0335 (19)	0.0238 (16)	−0.0006 (14)	−0.0081 (12)	0.0012 (13)
C9	0.0279 (16)	0.0310 (18)	0.0286 (17)	0.0004 (14)	−0.0040 (13)	0.0026 (14)
C10	0.0295 (16)	0.035 (2)	0.0215 (16)	−0.0016 (14)	−0.0049 (12)	0.0069 (13)
C61	0.0309 (16)	0.0289 (19)	0.0208 (15)	−0.0034 (14)	−0.0045 (12)	0.0064 (13)
C62	0.0325 (16)	0.0267 (17)	0.0213 (16)	−0.0058 (14)	−0.0048 (12)	0.0042 (13)
C63	0.0303 (16)	0.0259 (18)	0.0260 (16)	−0.0037 (14)	−0.0027 (13)	0.0081 (13)
C71	0.0268 (15)	0.0318 (19)	0.0214 (15)	−0.0026 (14)	−0.0093 (12)	0.0040 (13)
C72	0.0274 (16)	0.0329 (19)	0.0250 (16)	−0.0041 (14)	−0.0105 (12)	0.0000 (13)
C73	0.0279 (16)	0.0281 (18)	0.0235 (16)	−0.0035 (14)	−0.0074 (12)	0.0015 (13)
C621	0.055 (2)	0.0224 (17)	0.0192 (16)	−0.0022 (16)	−0.0121 (14)	0.0038 (13)
C622	0.059 (2)	0.044 (2)	0.0338 (19)	−0.0145 (19)	−0.0140 (17)	0.0204 (16)
C623	0.096 (3)	0.046 (2)	0.039 (2)	−0.024 (2)	−0.024 (2)	0.0235 (18)
C624	0.114 (4)	0.027 (2)	0.049 (2)	−0.006 (2)	−0.047 (2)	0.0128 (17)
C625	0.072 (3)	0.046 (2)	0.050 (2)	0.008 (2)	−0.035 (2)	0.0000 (19)
C626	0.052 (2)	0.051 (2)	0.0350 (19)	0.0030 (18)	−0.0192 (16)	0.0036 (16)
C631	0.0376 (17)	0.0238 (17)	0.0264 (16)	−0.0012 (14)	−0.0084 (13)	0.0047 (13)
C632	0.0373 (18)	0.033 (2)	0.0385 (19)	−0.0109 (16)	0.0003 (14)	0.0015 (15)
C633	0.053 (2)	0.0252 (19)	0.047 (2)	−0.0117 (17)	−0.0151 (17)	0.0028 (15)
C634	0.061 (2)	0.031 (2)	0.0341 (19)	−0.0061 (18)	−0.0033 (16)	−0.0067 (15)
C635	0.056 (2)	0.040 (2)	0.0331 (19)	−0.0098 (18)	0.0080 (16)	−0.0060 (16)
C636	0.0435 (19)	0.0284 (19)	0.0323 (18)	−0.0123 (16)	0.0026 (14)	0.0017 (14)
C721	0.0404 (18)	0.035 (2)	0.0286 (17)	0.0057 (15)	−0.0192 (14)	−0.0039 (14)
C722	0.045 (2)	0.042 (2)	0.051 (2)	−0.0071 (18)	−0.0105 (17)	−0.0134 (18)
C723	0.071 (3)	0.042 (2)	0.077 (3)	0.003 (2)	−0.038 (2)	−0.023 (2)
C724	0.079 (3)	0.057 (3)	0.050 (2)	0.023 (2)	−0.020 (2)	−0.028 (2)
C725	0.089 (3)	0.063 (3)	0.038 (2)	0.014 (3)	−0.002 (2)	−0.016 (2)
C726	0.056 (2)	0.042 (2)	0.040 (2)	−0.0018 (19)	−0.0037 (17)	−0.0048 (17)
C731	0.0296 (16)	0.0302 (18)	0.0231 (16)	−0.0026 (14)	−0.0076 (12)	0.0044 (13)
C732	0.050 (2)	0.040 (2)	0.047 (2)	−0.0204 (18)	−0.0288 (17)	0.0165 (16)
C733	0.057 (2)	0.036 (2)	0.050 (2)	−0.0223 (18)	−0.0274 (18)	0.0188 (17)
C734	0.047 (2)	0.032 (2)	0.0388 (19)	−0.0012 (16)	−0.0243 (16)	0.0054 (15)
C735	0.048 (2)	0.044 (2)	0.045 (2)	−0.0135 (18)	−0.0275 (17)	0.0082 (17)
C736	0.0406 (18)	0.0343 (19)	0.0357 (18)	−0.0142 (16)	−0.0179 (15)	0.0074 (14)
O2	0.077 (8)	0.057 (8)	0.064 (8)	−0.008 (7)	−0.005 (6)	−0.019 (6)
C100	0.075 (3)	0.051 (3)	0.056 (3)	−0.007 (2)	−0.019 (2)	−0.004 (2)
Cl1	0.0874 (9)	0.0950 (11)	0.1125 (11)	−0.0233 (8)	−0.0048 (8)	−0.0545 (9)
Cl2	0.1042 (11)	0.1544 (16)	0.0715 (9)	0.0414 (11)	0.0237 (8)	0.0423 (9)
C200	0.061 (2)	0.037 (2)	0.043 (2)	0.0016 (18)	−0.0230 (18)	0.0005 (16)
Cl3	0.0918 (8)	0.0622 (8)	0.1033 (9)	−0.0188 (7)	−0.0667 (7)	0.0349 (7)
Cl4	0.0510 (7)	0.1480 (14)	0.1220 (11)	0.0251 (8)	−0.0351 (7)	−0.0783 (11)

Geometric parameters (Å, º) top

N1—C1	1.342 (4)	N62—C61	1.314 (4)
N1—C2	1.343 (4)	N62—N63	1.347 (4)
N11—C12	1.330 (3)	N63—C63	1.331 (4)
N11—C11	1.338 (4)	N71—C72	1.326 (4)
N12—C11	1.324 (4)	N71—C71	1.347 (4)
N12—N13	1.348 (3)	N72—C71	1.320 (4)
N13—C13	1.328 (4)	N72—N73	1.352 (3)
N21—C22	1.323 (4)	N73—C73	1.327 (4)
N21—C21	1.345 (3)	C6—C10	1.385 (4)
N22—C21	1.328 (4)	C6—C61	1.487 (4)
N22—N23	1.341 (4)	C7—C8	1.386 (4)
N23—C23	1.330 (3)	C7—C71	1.493 (4)
C1—C5	1.385 (4)	C8—C9	1.386 (4)
C1—C11	1.496 (4)	C8—H8	0.9300
C2—C3	1.381 (4)	C9—C10	1.368 (4)
C2—C21	1.479 (4)	C9—H9	0.9300
C3—C4	1.368 (4)	C10—H10	0.9300
C3—H3	0.9300	C62—C63	1.408 (4)
C4—C5	1.380 (4)	C62—C621	1.514 (4)
C4—H4	0.9300	C63—C631	1.506 (4)
C5—H5	0.9300	C72—C73	1.409 (4)
C12—C13	1.415 (4)	C72—C721	1.505 (4)
C12—C121	1.509 (4)	C73—C731	1.520 (4)
C13—C131	1.516 (4)	C621—C622	1.524 (5)
C22—C23	1.410 (4)	C621—C626	1.530 (5)
C22—C221	1.514 (4)	C621—H621	0.9800
C23—C231	1.495 (4)	C622—C623	1.526 (4)
C121—C122	1.517 (4)	C622—H62A	0.9700
C121—C126	1.521 (4)	C622—H62B	0.9700
C121—H121	0.9800	C623—C624	1.498 (6)
C122—C123	1.515 (5)	C623—H62G	0.9700
C122—H12A	0.9700	C623—H62H	0.9700
C122—H12B	0.9700	C624—C625	1.495 (6)
C123—C124	1.525 (5)	C624—H62I	0.9700
C123—H12C	0.9700	C624—H62J	0.9700
C123—H12D	0.9700	C625—C626	1.543 (5)
C124—C125	1.496 (5)	C625—H62C	0.9700
C124—H12E	0.9700	C625—H62D	0.9700
C124—H12F	0.9700	C626—H62E	0.9700
C125—C126	1.517 (4)	C626—H62F	0.9700
C125—H12G	0.9700	C631—C632	1.522 (5)
C125—H12H	0.9700	C631—C636	1.539 (4)
C126—H12I	0.9700	C631—H631	0.9800
C126—H12J	0.9700	C632—C633	1.516 (5)
C131—C132	1.522 (5)	C632—H63I	0.9700
C131—C136	1.537 (4)	C632—H63J	0.9700
C131—H131	0.9800	C633—C634	1.527 (5)
C132—C133	1.530 (4)	C633—H63E	0.9700
C132—H13E	0.9700	C633—H63F	0.9700
C132—H13F	0.9700	C634—C635	1.521 (5)
C133—C134	1.526 (4)	C634—H63G	0.9700
C133—H13I	0.9700	C634—H63H	0.9700
C133—H13J	0.9700	C635—C636	1.517 (5)
C134—C135	1.509 (5)	C635—H63A	0.9700
C134—H13G	0.9700	C635—H63B	0.9700
C134—H13H	0.9700	C636—H63C	0.9700
C135—C136	1.533 (4)	C636—H63D	0.9700
C135—H13C	0.9700	C721—C722	1.523 (5)
C135—H13D	0.9700	C721—C726	1.524 (5)
C136—H13A	0.9700	C721—H721	0.9800
C136—H13B	0.9700	C722—C723	1.521 (5)
C221—C226	1.515 (4)	C722—H72C	0.9700
C221—C222	1.515 (5)	C722—H72D	0.9700
C221—H221	0.9800	C723—C724	1.507 (6)
C222—C223	1.531 (4)	C723—H72G	0.9700
C222—H22E	0.9700	C723—H72H	0.9700
C222—H22F	0.9700	C724—C725	1.525 (6)
C223—C224	1.491 (5)	C724—H72E	0.9700
C223—H22A	0.9700	C724—H72F	0.9700
C223—H22B	0.9700	C725—C726	1.524 (5)
C224—C225	1.487 (6)	C725—H72I	0.9700
C224—H22C	0.9700	C725—H72J	0.9700
C224—H22D	0.9700	C726—H72A	0.9700
C225—C226	1.538 (4)	C726—H72B	0.9700
C225—H22G	0.9700	C731—C732	1.526 (5)
C225—H22H	0.9700	C731—C736	1.528 (4)
C226—H22I	0.9700	C731—H731	0.9800
C226—H22J	0.9700	C732—C733	1.535 (4)
C231—C232	1.526 (4)	C732—H73I	0.9700
C231—C236	1.536 (4)	C732—H73J	0.9700
C231—H231	0.9800	C733—C734	1.505 (5)
C232—C233	1.510 (5)	C733—H73C	0.9700
C232—H23A	0.9700	C733—H73D	0.9700
C232—H23B	0.9700	C734—C735	1.509 (5)
C233—C234	1.518 (5)	C734—H73G	0.9700
C233—H23C	0.9700	C734—H73H	0.9700
C233—H23D	0.9700	C735—C736	1.528 (4)
C234—C235	1.515 (5)	C735—H73E	0.9700
C234—H23E	0.9700	C735—H73F	0.9700
C234—H23F	0.9700	C736—H73A	0.9700
C235—C236	1.518 (4)	C736—H73B	0.9700
C235—H23G	0.9700	O2—H1O2	0.820 (10)
C235—H23H	0.9700	O2—H2O2	0.821 (10)
C236—H23I	0.9700	C100—Cl1	1.698 (4)
C236—H23J	0.9700	C100—Cl2	1.748 (5)
O1—H1O1	0.834 (10)	C100—H10A	0.9700
O1—H2O1	0.832 (10)	C100—H10B	0.9700
N6—C7	1.336 (4)	C200—Cl3	1.716 (3)
N6—C6	1.350 (4)	C200—Cl4	1.753 (4)
N61—C62	1.323 (4)	C200—H20A	0.9700
N61—C61	1.346 (4)	C200—H20B	0.9700

C1—N1—C2	116.7 (3)	C73—N73—N72	119.6 (3)
C12—N11—C11	117.3 (2)	N6—C6—C10	123.0 (3)
C11—N12—N13	117.7 (2)	N6—C6—C61	117.9 (3)
C13—N13—N12	119.9 (2)	C10—C6—C61	119.1 (3)
C22—N21—C21	117.3 (2)	N6—C7—C8	123.5 (3)
C21—N22—N23	117.1 (2)	N6—C7—C71	117.6 (3)
C23—N23—N22	120.5 (2)	C8—C7—C71	118.8 (3)
N1—C1—C5	123.2 (3)	C9—C8—C7	118.5 (3)
N1—C1—C11	117.5 (3)	C9—C8—H8	120.7
C5—C1—C11	119.3 (3)	C7—C8—H8	120.7
N1—C2—C3	123.7 (3)	C10—C9—C8	118.9 (3)
N1—C2—C21	116.7 (3)	C10—C9—H9	120.6
C3—C2—C21	119.6 (2)	C8—C9—H9	120.6
C4—C3—C2	118.4 (3)	C9—C10—C6	119.2 (3)
C4—C3—H3	120.8	C9—C10—H10	120.4
C2—C3—H3	120.8	C6—C10—H10	120.4
C3—C4—C5	119.5 (3)	N62—C61—N61	125.5 (3)
C3—C4—H4	120.3	N62—C61—C6	118.8 (3)
C5—C4—H4	120.3	N61—C61—C6	115.6 (3)
C4—C5—C1	118.5 (3)	N61—C62—C63	119.1 (3)
C4—C5—H5	120.8	N61—C62—C621	115.3 (3)
C1—C5—H5	120.8	C63—C62—C621	125.6 (3)
N12—C11—N11	125.6 (3)	N63—C63—C62	120.2 (3)
N12—C11—C1	117.8 (3)	N63—C63—C631	115.8 (3)
N11—C11—C1	116.6 (3)	C62—C63—C631	124.0 (3)
N11—C12—C13	118.9 (2)	N72—C71—N71	125.4 (3)
N11—C12—C121	117.1 (2)	N72—C71—C7	118.7 (3)
C13—C12—C121	124.0 (2)	N71—C71—C7	115.8 (3)
N13—C13—C12	120.5 (2)	N71—C72—C73	119.5 (3)
N13—C13—C131	114.9 (2)	N71—C72—C721	116.9 (3)
C12—C13—C131	124.5 (2)	C73—C72—C721	123.7 (2)
N22—C21—N21	125.3 (3)	N73—C73—C72	120.6 (3)
N22—C21—C2	117.2 (2)	N73—C73—C731	115.3 (3)
N21—C21—C2	117.4 (3)	C72—C73—C731	124.0 (3)
N21—C22—C23	118.8 (2)	C62—C621—C622	110.6 (3)
N21—C22—C221	116.6 (2)	C62—C621—C626	110.8 (3)
C23—C22—C221	124.6 (3)	C622—C621—C626	110.2 (3)
N23—C23—C22	120.3 (3)	C62—C621—H621	108.4
N23—C23—C231	115.8 (3)	C622—C621—H621	108.4
C22—C23—C231	123.9 (2)	C626—C621—H621	108.4
C12—C121—C122	108.9 (2)	C621—C622—C623	111.4 (3)
C12—C121—C126	113.5 (2)	C621—C622—H62A	109.3
C122—C121—C126	110.6 (3)	C623—C622—H62A	109.3
C12—C121—H121	107.9	C621—C622—H62B	109.3
C122—C121—H121	107.9	C623—C622—H62B	109.3
C126—C121—H121	107.9	H62A—C622—H62B	108.0
C123—C122—C121	111.1 (3)	C624—C623—C622	111.6 (3)
C123—C122—H12A	109.4	C624—C623—H62G	109.3
C121—C122—H12A	109.4	C622—C623—H62G	109.3
C123—C122—H12B	109.4	C624—C623—H62H	109.3
C121—C122—H12B	109.4	C622—C623—H62H	109.3
H12A—C122—H12B	108.0	H62G—C623—H62H	108.0
C122—C123—C124	111.1 (3)	C625—C624—C623	112.2 (3)
C122—C123—H12C	109.4	C625—C624—H62I	109.2
C124—C123—H12C	109.4	C623—C624—H62I	109.2
C122—C123—H12D	109.4	C625—C624—H62J	109.2
C124—C123—H12D	109.4	C623—C624—H62J	109.2
H12C—C123—H12D	108.0	H62I—C624—H62J	107.9
C125—C124—C123	110.6 (3)	C624—C625—C626	112.1 (3)
C125—C124—H12E	109.5	C624—C625—H62C	109.2
C123—C124—H12E	109.5	C626—C625—H62C	109.2
C125—C124—H12F	109.5	C624—C625—H62D	109.2
C123—C124—H12F	109.5	C626—C625—H62D	109.2
H12E—C124—H12F	108.1	H62C—C625—H62D	107.9
C124—C125—C126	111.5 (3)	C621—C626—C625	111.5 (3)
C124—C125—H12G	109.3	C621—C626—H62E	109.3
C126—C125—H12G	109.3	C625—C626—H62E	109.3
C124—C125—H12H	109.3	C621—C626—H62F	109.3
C126—C125—H12H	109.3	C625—C626—H62F	109.3
H12G—C125—H12H	108.0	H62E—C626—H62F	108.0
C125—C126—C121	111.4 (2)	C63—C631—C632	113.4 (3)
C125—C126—H12I	109.3	C63—C631—C636	109.8 (3)
C121—C126—H12I	109.3	C632—C631—C636	110.0 (3)
C125—C126—H12J	109.3	C63—C631—H631	107.8
C121—C126—H12J	109.3	C632—C631—H631	107.8
H12I—C126—H12J	108.0	C636—C631—H631	107.8
C13—C131—C132	112.5 (2)	C633—C632—C631	111.1 (3)
C13—C131—C136	110.4 (2)	C633—C632—H63I	109.4
C132—C131—C136	109.7 (2)	C631—C632—H63I	109.4
C13—C131—H131	108.0	C633—C632—H63J	109.4
C132—C131—H131	108.0	C631—C632—H63J	109.4
C136—C131—H131	108.0	H63I—C632—H63J	108.0
C131—C132—C133	111.3 (3)	C632—C633—C634	110.7 (3)
C131—C132—H13E	109.4	C632—C633—H63E	109.5
C133—C132—H13E	109.4	C634—C633—H63E	109.5
C131—C132—H13F	109.4	C632—C633—H63F	109.5
C133—C132—H13F	109.4	C634—C633—H63F	109.5
H13E—C132—H13F	108.0	H63E—C633—H63F	108.1
C134—C133—C132	110.9 (3)	C635—C634—C633	111.1 (3)
C134—C133—H13I	109.5	C635—C634—H63G	109.4
C132—C133—H13I	109.5	C633—C634—H63G	109.4
C134—C133—H13J	109.5	C635—C634—H63H	109.4
C132—C133—H13J	109.5	C633—C634—H63H	109.4
H13I—C133—H13J	108.1	H63G—C634—H63H	108.0
C135—C134—C133	111.4 (3)	C636—C635—C634	111.5 (3)
C135—C134—H13G	109.4	C636—C635—H63A	109.3
C133—C134—H13G	109.4	C634—C635—H63A	109.3
C135—C134—H13H	109.4	C636—C635—H63B	109.3
C133—C134—H13H	109.4	C634—C635—H63B	109.3
H13G—C134—H13H	108.0	H63A—C635—H63B	108.0
C134—C135—C136	112.0 (3)	C635—C636—C631	110.9 (3)
C134—C135—H13C	109.2	C635—C636—H63C	109.5
C136—C135—H13C	109.2	C631—C636—H63C	109.5
C134—C135—H13D	109.2	C635—C636—H63D	109.5
C136—C135—H13D	109.2	C631—C636—H63D	109.5
H13C—C135—H13D	107.9	H63C—C636—H63D	108.0
C135—C136—C131	110.3 (3)	C72—C721—C722	112.6 (3)
C135—C136—H13A	109.6	C72—C721—C726	111.2 (3)
C131—C136—H13A	109.6	C722—C721—C726	110.3 (3)
C135—C136—H13B	109.6	C72—C721—H721	107.5
C131—C136—H13B	109.6	C722—C721—H721	107.5
H13A—C136—H13B	108.1	C726—C721—H721	107.5
C22—C221—C226	110.1 (2)	C723—C722—C721	110.3 (3)
C22—C221—C222	111.7 (2)	C723—C722—H72C	109.6
C226—C221—C222	110.4 (3)	C721—C722—H72C	109.6
C22—C221—H221	108.2	C723—C722—H72D	109.6
C226—C221—H221	108.2	C721—C722—H72D	109.6
C222—C221—H221	108.2	H72C—C722—H72D	108.1
C221—C222—C223	111.9 (3)	C724—C723—C722	111.1 (3)
C221—C222—H22E	109.2	C724—C723—H72G	109.4
C223—C222—H22E	109.2	C722—C723—H72G	109.4
C221—C222—H22F	109.2	C724—C723—H72H	109.4
C223—C222—H22F	109.2	C722—C723—H72H	109.4
H22E—C222—H22F	107.9	H72G—C723—H72H	108.0
C224—C223—C222	111.3 (3)	C723—C724—C725	111.2 (3)
C224—C223—H22A	109.4	C723—C724—H72E	109.4
C222—C223—H22A	109.4	C725—C724—H72E	109.4
C224—C223—H22B	109.4	C723—C724—H72F	109.4
C222—C223—H22B	109.4	C725—C724—H72F	109.4
H22A—C223—H22B	108.0	H72E—C724—H72F	108.0
C225—C224—C223	111.4 (3)	C726—C725—C724	111.2 (3)
C225—C224—H22C	109.3	C726—C725—H72I	109.4
C223—C224—H22C	109.3	C724—C725—H72I	109.4
C225—C224—H22D	109.3	C726—C725—H72J	109.4
C223—C224—H22D	109.3	C724—C725—H72J	109.4
H22C—C224—H22D	108.0	H72I—C725—H72J	108.0
C224—C225—C226	112.9 (3)	C721—C726—C725	110.5 (3)
C224—C225—H22G	109.0	C721—C726—H72A	109.6
C226—C225—H22G	109.0	C725—C726—H72A	109.6
C224—C225—H22H	109.0	C721—C726—H72B	109.6
C226—C225—H22H	109.0	C725—C726—H72B	109.6
H22G—C225—H22H	107.8	H72A—C726—H72B	108.1
C221—C226—C225	111.4 (3)	C73—C731—C732	113.1 (3)
C221—C226—H22I	109.3	C73—C731—C736	110.4 (3)
C225—C226—H22I	109.3	C732—C731—C736	109.1 (2)
C221—C226—H22J	109.3	C73—C731—H731	108.0
C225—C226—H22J	109.3	C732—C731—H731	108.0
H22I—C226—H22J	108.0	C736—C731—H731	108.0
C23—C231—C232	113.1 (2)	C731—C732—C733	111.5 (3)
C23—C231—C236	111.2 (3)	C731—C732—H73I	109.3
C232—C231—C236	109.1 (2)	C733—C732—H73I	109.3
C23—C231—H231	107.7	C731—C732—H73J	109.3
C232—C231—H231	107.7	C733—C732—H73J	109.3
C236—C231—H231	107.7	H73I—C732—H73J	108.0
C233—C232—C231	111.1 (3)	C734—C733—C732	110.9 (3)
C233—C232—H23A	109.4	C734—C733—H73C	109.5
C231—C232—H23A	109.4	C732—C733—H73C	109.5
C233—C232—H23B	109.4	C734—C733—H73D	109.5
C231—C232—H23B	109.4	C732—C733—H73D	109.5
H23A—C232—H23B	108.0	H73C—C733—H73D	108.0
C232—C233—C234	110.7 (3)	C733—C734—C735	111.9 (3)
C232—C233—H23C	109.5	C733—C734—H73G	109.2
C234—C233—H23C	109.5	C735—C734—H73G	109.2
C232—C233—H23D	109.5	C733—C734—H73H	109.2
C234—C233—H23D	109.5	C735—C734—H73H	109.2
H23C—C233—H23D	108.1	H73G—C734—H73H	107.9
C235—C234—C233	111.2 (3)	C734—C735—C736	111.8 (3)
C235—C234—H23E	109.4	C734—C735—H73E	109.3
C233—C234—H23E	109.4	C736—C735—H73E	109.3
C235—C234—H23F	109.4	C734—C735—H73F	109.3
C233—C234—H23F	109.4	C736—C735—H73F	109.3
H23E—C234—H23F	108.0	H73E—C735—H73F	107.9
C234—C235—C236	111.2 (3)	C731—C736—C735	111.0 (3)
C234—C235—H23G	109.4	C731—C736—H73A	109.4
C236—C235—H23G	109.4	C735—C736—H73A	109.4
C234—C235—H23H	109.4	C731—C736—H73B	109.4
C236—C235—H23H	109.4	C735—C736—H73B	109.4
H23G—C235—H23H	108.0	H73A—C736—H73B	108.0
C235—C236—C231	111.5 (3)	H1O2—O2—H2O2	113 (2)
C235—C236—H23I	109.3	Cl1—C100—Cl2	111.0 (3)
C231—C236—H23I	109.3	Cl1—C100—H10A	109.4
C235—C236—H23J	109.3	Cl2—C100—H10A	109.4
C231—C236—H23J	109.3	Cl1—C100—H10B	109.4
H23I—C236—H23J	108.0	Cl2—C100—H10B	109.4
H1O1—O1—H2O1	109.9 (17)	H10A—C100—H10B	108.0
C7—N6—C6	116.9 (3)	Cl3—C200—Cl4	111.5 (2)
C62—N61—C61	117.2 (3)	Cl3—C200—H20A	109.3
C61—N62—N63	117.7 (2)	Cl4—C200—H20A	109.3
C63—N63—N62	120.0 (3)	Cl3—C200—H20B	109.3
C72—N71—C71	116.8 (3)	Cl4—C200—H20B	109.3
C71—N72—N73	118.0 (3)	H20A—C200—H20B	108.0

C621—C622—C623—C624	−56.2 (5)	C121—C122—C123—C124	−56.4 (4)
C622—C623—C624—C625	54.9 (5)	C122—C123—C124—C125	56.6 (4)
C623—C624—C625—C626	−53.5 (4)	C123—C124—C125—C126	−56.2 (4)
C624—C625—C626—C621	53.3 (4)	C124—C125—C126—C121	56.1 (4)
C625—C626—C621—C622	−54.0 (4)	C125—C126—C121—C122	−55.0 (4)
C626—C621—C622—C623	55.6 (4)	C126—C121—C122—C123	55.4 (4)
C631—C632—C633—C634	−57.4 (4)	C131—C132—C133—C134	−56.6 (4)
C632—C633—C634—C635	55.7 (4)	C132—C133—C134—C135	54.4 (4)
C633—C634—C635—C636	−55.3 (4)	C133—C134—C135—C136	−54.8 (4)
C634—C635—C636—C631	55.7 (4)	C134—C135—C136—C131	56.2 (4)
C635—C636—C631—C632	−56.5 (3)	C135—C136—C131—C132	−57.2 (3)
C636—C631—C632—C633	57.5 (3)	C136—C131—C132—C133	58.1 (3)
C721—C722—C723—C724	57.5 (4)	C221—C222—C223—C224	56.1 (4)
C722—C723—C724—C725	−55.9 (4)	C222—C223—C224—C225	−55.1 (4)
C723—C724—C725—C726	55.1 (5)	C223—C224—C225—C226	54.2 (5)
C724—C725—C726—C721	−55.8 (4)	C224—C225—C226—C221	−53.5 (5)
C725—C726—C721—C722	57.5 (4)	C225—C226—C221—C222	52.9 (4)
C726—C721—C722—C723	−58.2 (4)	C226—C221—C222—C223	−54.8 (4)
C731—C732—C733—C734	56.5 (4)	C231—C232—C233—C234	58.3 (4)
C732—C733—C734—C735	−54.1 (4)	C232—C233—C234—C235	−56.3 (4)
C733—C734—C735—C736	54.3 (4)	C233—C234—C235—C236	55.0 (4)
C734—C735—C736—C731	−56.0 (4)	C234—C235—C236—C231	−55.6 (3)
C735—C736—C731—C732	57.1 (4)	C235—C236—C231—C232	56.4 (3)
C736—C731—C732—C733	−57.6 (4)	C236—C231—C232—C233	−57.8 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2—H1O2···N62	0.8 (1)	2.9 (2)	3.698 (12)	161 (14)
O2—H2O2···N72	0.8 (1)	2.2 (1)	2.946 (12)	156 (20)
O1—H1O1···N22	0.83 (1)	2.22 (3)	3.032 (4)	165 (4)
O1—H2O1···N12	0.83 (1)	2.29 (3)	3.108 (3)	170 (5)
C100—H10A···N1	0.97	2.57	3.503 (5)	162
C200—H20A···N6	0.97	2.57	3.440 (5)	150

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