Ethyl 5′′-(2,6-dichlorophenyl)-1′-methyl-4-(1-naphthyl)-2,3′′-dioxo-2,3,2′′,3′′-tetrahydro-1H-indole-3-spiro-2′-pyrrolidine-3′-spiro-2′′-thiazolo­[3′′,2′′-a]­pyrimidine-6′′-carboxylate ethyl acetate hemisolvate

The asymmetric unit of the title compound, C₃₇H₃₀Cl₂N₄O₄S·0.5C₄H₈O₂, contains two crystallographically independent spiro mol­ecules and an ethyl acetate solvent mol­ecule. In both spiro mol­ecules, the pyrrolidine ring adopts an envelope conformation. The thia­zolidine and ox­indole moieties are slightly distorted from planarity. The molecular structure is stabilized by C—H...Cl and C—H...O interactions and the crystal structure is stabilized by N—H...N and C—H...O interactions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.067
• wR factor = 0.170
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.621     1.000
            Tmin' and Tmax expected:      0.902     0.966
            RR' =      0.666
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.67
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.65 Ratio
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H72    ..  H53F     =       2.07 Ang.
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl4    ..  Cl4      =       3.18 Ang.

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.42 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.21 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.93 Ratio
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C26
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C60
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C62
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C15
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C15'
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C76
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C77
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        O10
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       C76'
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.13
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT410_ALERT_2_C Short Intra H...H Contact  H19    ..  H28      =       1.95 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact  H56    ..  H65      =       1.92 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C78    ..  C16'     =       3.11 Ang.

   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo- 2,3,2'',3''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''- thiazolo[3'',2''-a]pyrimidine-6''-carboxylate ethyl acetate hemisolvate

Crystal data

C37H30Cl2N4O4S·0.5C4H8O2	F(000) = 3088
Mr = 741.66	Dx = 1.345 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 990 reflections
a = 21.879 (8) Å	θ = 2.4–21.6°
b = 31.062 (12) Å	µ = 0.28 mm^−1
c = 11.129 (5) Å	T = 293 K
β = 104.415 (7)°	Block, colourless
V = 7326 (5) Å^3	0.36 × 0.18 × 0.12 mm
Z = 8

Data collection

Bruker Model CCD area-detector diffractometer	14902 independent reflections
Radiation source: fine-focus sealed tube	6894 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.072
φ and ω scans	θmax = 26.4°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −27→27
Tmin = 0.940, Tmax = 0.966	k = −38→38
30794 measured reflections	l = −13→4

Refinement

Refinement on F^2	390 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.067	w = 1/[σ^2(Fo^2) + (0.084P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.170	(Δ/σ)max = 0.001
S = 0.98	Δρmax = 0.29 e Å^−3
14902 reflections	Δρmin = −0.27 e Å^−3
1016 parameters

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	0.65438 (5)	0.34046 (3)	−0.04690 (11)	0.0520 (3)
S2	0.13920 (5)	0.30159 (3)	0.43153 (10)	0.0467 (3)
Cl1	0.67504 (6)	0.40231 (4)	0.28678 (11)	0.0754 (4)
Cl2	0.68147 (6)	0.54855 (4)	0.02064 (11)	0.0683 (3)
Cl3	0.15377 (5)	0.38782 (4)	0.15980 (11)	0.0680 (4)
Cl4	0.05108 (6)	0.50352 (3)	0.42064 (12)	0.0664 (3)
N1	0.64126 (13)	0.42104 (10)	−0.0031 (3)	0.0379 (8)
N2	0.56565 (15)	0.37400 (12)	0.0447 (3)	0.0531 (9)
N3	0.75584 (14)	0.38430 (10)	−0.2677 (3)	0.0431 (8)
N4	0.61484 (17)	0.33372 (12)	−0.3807 (4)	0.0658 (11)
H4	0.5933	0.3125	−0.4190	0.079*
N5	0.08801 (13)	0.37674 (9)	0.3823 (3)	0.0341 (7)
N6	0.05097 (15)	0.32287 (10)	0.2328 (3)	0.0439 (8)
N7	0.19090 (15)	0.34467 (11)	0.7741 (3)	0.0478 (9)
N8	0.08182 (16)	0.26316 (11)	0.6796 (3)	0.0535 (9)
H8	0.0697	0.2368	0.6768	0.064*
O1	0.72070 (12)	0.45409 (8)	−0.0656 (3)	0.0498 (7)
O2	0.48722 (16)	0.48281 (13)	0.1904 (4)	0.1010 (13)
O3	0.56342 (15)	0.52203 (12)	0.1470 (3)	0.0810 (10)
O4	0.69745 (14)	0.29614 (10)	−0.2620 (3)	0.0675 (9)
O5	0.13130 (13)	0.41670 (8)	0.5520 (2)	0.0498 (7)
O6	−0.06308 (16)	0.41990 (11)	0.0056 (3)	0.0907 (12)
O7	−0.02996 (14)	0.46367 (11)	0.1658 (3)	0.0782 (10)
O8	0.18449 (13)	0.25235 (9)	0.6724 (3)	0.0609 (8)
C1	0.70596 (16)	0.37726 (11)	−0.1028 (3)	0.0359 (9)
C2	0.69147 (17)	0.42191 (13)	−0.0574 (3)	0.0374 (9)
C3	0.61423 (17)	0.38162 (13)	0.0040 (4)	0.0424 (10)
C4	0.53836 (18)	0.40946 (17)	0.0888 (4)	0.0544 (12)
C5	0.56252 (17)	0.44930 (15)	0.0981 (4)	0.0473 (11)
C6	0.62241 (16)	0.45991 (12)	0.0559 (3)	0.0417 (10)
H6	0.6117	0.4824	−0.0075	0.050*
C7	0.67689 (17)	0.47634 (12)	0.1593 (4)	0.0408 (10)
C8	0.70137 (19)	0.45374 (13)	0.2674 (4)	0.0502 (11)
C9	0.7491 (2)	0.46957 (15)	0.3626 (4)	0.0664 (13)
H9	0.7635	0.4534	0.4344	0.080*
C10	0.7749 (2)	0.50858 (15)	0.3520 (5)	0.0675 (13)
H10	0.8068	0.5194	0.4164	0.081*
C11	0.7535 (2)	0.53199 (14)	0.2455 (5)	0.0587 (12)
H11	0.7716	0.5585	0.2366	0.070*
C12	0.70532 (19)	0.51623 (12)	0.1516 (4)	0.0464 (10)
C13	0.4795 (2)	0.39674 (18)	0.1272 (5)	0.0832 (16)
H13A	0.4866	0.3997	0.2154	0.125*
H13B	0.4692	0.3674	0.1039	0.125*
H13C	0.4452	0.4151	0.0866	0.125*
C14	0.5330 (2)	0.48528 (18)	0.1498 (4)	0.0647 (14)
C15	0.5425 (8)	0.5615 (3)	0.1948 (11)	0.074 (5)	0.622 (16)
H15A	0.4993	0.5590	0.2014	0.089*	0.622 (16)
H15B	0.5458	0.5859	0.1423	0.089*	0.622 (16)
C16	0.5880 (5)	0.5659 (5)	0.3221 (10)	0.100 (5)	0.622 (16)
H16A	0.5775	0.5911	0.3627	0.149*	0.622 (16)
H16B	0.6304	0.5685	0.3129	0.149*	0.622 (16)
H16C	0.5850	0.5409	0.3710	0.149*	0.622 (16)
C15'	0.5469 (14)	0.5537 (5)	0.239 (2)	0.074 (7)	0.378 (16)
H15C	0.5035	0.5632	0.2112	0.088*	0.378 (16)
H15D	0.5534	0.5409	0.3207	0.088*	0.378 (16)
C16'	0.5923 (8)	0.5908 (5)	0.240 (2)	0.103 (8)	0.378 (16)
H16D	0.5861	0.6123	0.2979	0.154*	0.378 (16)
H16E	0.5847	0.6031	0.1588	0.154*	0.378 (16)
H16F	0.6349	0.5804	0.2650	0.154*	0.378 (16)
C17	0.69316 (16)	0.37525 (12)	−0.2471 (4)	0.0407 (10)
C18	0.80094 (17)	0.36131 (13)	−0.1722 (4)	0.0475 (10)
H18A	0.8433	0.3723	−0.1638	0.057*
H18B	0.8004	0.3308	−0.1906	0.057*
C19	0.77896 (16)	0.36955 (12)	−0.0550 (3)	0.0401 (9)
H19	0.7973	0.3972	−0.0222	0.048*
C20	0.80050 (18)	0.33715 (13)	0.0481 (4)	0.0483 (11)
C21	0.7926 (2)	0.29409 (15)	0.0232 (5)	0.0668 (13)
H21	0.7727	0.2852	−0.0567	0.080*
C22	0.8141 (3)	0.26287 (18)	0.1170 (7)	0.0917 (18)
H22	0.8072	0.2338	0.0990	0.110*
C23	0.8443 (3)	0.2753 (2)	0.2318 (7)	0.099 (2)
H23	0.8585	0.2545	0.2924	0.118*
C24	0.8553 (2)	0.3192 (2)	0.2630 (5)	0.0768 (15)
C25	0.8900 (3)	0.3332 (3)	0.3823 (6)	0.113 (2)
H25	0.9068	0.3128	0.4426	0.136*
C26	0.8991 (3)	0.3750 (3)	0.4098 (6)	0.122 (3)
H26	0.9225	0.3832	0.4882	0.147*
C27	0.8739 (3)	0.4060 (2)	0.3219 (5)	0.0940 (18)
H27	0.8797	0.4350	0.3420	0.113*
C28	0.8409 (2)	0.39431 (17)	0.2071 (4)	0.0650 (13)
H28	0.8239	0.4157	0.1500	0.078*
C29	0.83126 (19)	0.35057 (17)	0.1705 (4)	0.0561 (12)
C30	0.6695 (2)	0.32947 (14)	−0.2937 (4)	0.0515 (11)
C31	0.5973 (2)	0.37675 (17)	−0.4012 (4)	0.0610 (12)
C32	0.5465 (2)	0.3931 (2)	−0.4866 (5)	0.0840 (17)
H32	0.5167	0.3750	−0.5360	0.101*
C33	0.5410 (3)	0.4368 (2)	−0.4968 (5)	0.0904 (18)
H33	0.5070	0.4486	−0.5549	0.108*
C34	0.5840 (3)	0.46346 (19)	−0.4243 (5)	0.0844 (16)
H34	0.5789	0.4931	−0.4333	0.101*
C35	0.6355 (2)	0.44702 (15)	−0.3367 (4)	0.0614 (12)
H35	0.6651	0.4653	−0.2874	0.074*
C36	0.64146 (18)	0.40282 (13)	−0.3248 (4)	0.0450 (10)
C37	0.7616 (2)	0.37538 (15)	−0.3929 (4)	0.0600 (12)
H37A	0.8024	0.3844	−0.4006	0.090*
H37B	0.7294	0.3908	−0.4516	0.090*
H37C	0.7567	0.3450	−0.4090	0.090*
C38	0.16070 (16)	0.34129 (11)	0.5552 (3)	0.0363 (9)
C39	0.12599 (17)	0.38260 (12)	0.4999 (4)	0.0367 (9)
C40	0.08654 (16)	0.33532 (11)	0.3351 (4)	0.0354 (9)
C41	0.01041 (17)	0.35303 (13)	0.1594 (4)	0.0434 (10)
C42	0.01094 (16)	0.39489 (12)	0.1892 (4)	0.0398 (9)
C43	0.05455 (16)	0.41257 (11)	0.3071 (3)	0.0357 (9)
H43	0.0281	0.4264	0.3551	0.043*
C44	0.10128 (16)	0.44660 (12)	0.2835 (3)	0.0386 (9)
C45	0.14453 (17)	0.43882 (13)	0.2137 (4)	0.0451 (10)
C46	0.18306 (19)	0.47092 (17)	0.1864 (4)	0.0620 (13)
H46	0.2115	0.4646	0.1391	0.074*
C47	0.1792 (2)	0.51155 (17)	0.2288 (5)	0.0693 (15)
H47	0.2046	0.5332	0.2098	0.083*
C48	0.1379 (2)	0.52064 (14)	0.2995 (4)	0.0621 (13)
H48	0.1354	0.5485	0.3288	0.074*
C49	0.10023 (18)	0.48874 (12)	0.3272 (4)	0.0463 (10)
C50	−0.0304 (2)	0.33204 (15)	0.0466 (4)	0.0693 (14)
H50A	−0.0521	0.3081	0.0712	0.104*
H50B	−0.0045	0.3221	−0.0060	0.104*
H50C	−0.0606	0.3525	0.0022	0.104*
C51	−0.03108 (19)	0.42613 (15)	0.1082 (5)	0.0555 (12)
C52	−0.0598 (4)	0.5011 (3)	0.0886 (8)	0.081 (3)	0.741 (11)
H52A	−0.0294	0.5241	0.0907	0.098*	0.741 (11)
H52B	−0.0772	0.4926	0.0031	0.098*	0.741 (11)
C53	−0.1105 (4)	0.5151 (3)	0.1474 (8)	0.112 (4)	0.741 (11)
H53A	−0.1303	0.5406	0.1071	0.169*	0.741 (11)
H53B	−0.0927	0.5210	0.2337	0.169*	0.741 (11)
H53C	−0.1414	0.4926	0.1395	0.169*	0.741 (11)
C52'	−0.0893 (7)	0.4885 (4)	0.109 (3)	0.082 (8)	0.259 (11)
H52C	−0.1211	0.4845	0.1549	0.098*	0.259 (11)
H52D	−0.1066	0.4807	0.0228	0.098*	0.259 (11)
C53'	−0.0638 (11)	0.5340 (4)	0.121 (3)	0.090 (9)	0.259 (11)
H53D	−0.0951	0.5532	0.0741	0.136*	0.259 (11)
H53E	−0.0265	0.5353	0.0904	0.136*	0.259 (11)
H53F	−0.0535	0.5424	0.2069	0.136*	0.259 (11)
C54	0.14163 (17)	0.32614 (11)	0.6749 (4)	0.0387 (9)
C55	0.24971 (19)	0.33834 (15)	0.7381 (4)	0.0572 (12)
H55A	0.2629	0.3085	0.7478	0.069*
H55B	0.2830	0.3563	0.7872	0.069*
C56	0.23340 (17)	0.35168 (13)	0.6021 (4)	0.0441 (10)
H56	0.2375	0.3831	0.6007	0.053*
C57	0.27573 (18)	0.33390 (15)	0.5269 (4)	0.0563 (12)
C58	0.2897 (2)	0.29106 (17)	0.5310 (5)	0.0764 (15)
H58	0.2728	0.2730	0.5813	0.092*
C59	0.3289 (3)	0.2736 (2)	0.4609 (7)	0.111 (2)
H59	0.3379	0.2443	0.4651	0.133*
C60	0.3532 (3)	0.2994 (3)	0.3876 (8)	0.129 (3)
H60	0.3783	0.2874	0.3398	0.155*
C61	0.3419 (2)	0.3434 (3)	0.3817 (6)	0.0923 (18)
C62	0.3690 (3)	0.3708 (3)	0.3070 (7)	0.126 (3)
H62	0.3948	0.3590	0.2607	0.151*
C63	0.3583 (3)	0.4128 (3)	0.3015 (6)	0.118 (3)
H63	0.3779	0.4301	0.2538	0.142*
C64	0.3181 (2)	0.4314 (2)	0.3665 (6)	0.098 (2)
H64	0.3106	0.4609	0.3619	0.118*
C65	0.2896 (2)	0.40593 (18)	0.4372 (5)	0.0712 (14)
H65	0.2621	0.4183	0.4789	0.085*
C66	0.30105 (19)	0.36154 (18)	0.4477 (4)	0.0623 (13)
C67	0.1407 (2)	0.27587 (13)	0.6752 (4)	0.0448 (10)
C68	0.04331 (18)	0.29837 (14)	0.6895 (3)	0.0442 (10)
C69	−0.0165 (2)	0.29679 (17)	0.7063 (4)	0.0620 (13)
H69	−0.0378	0.2709	0.7057	0.074*
C70	−0.0436 (2)	0.3357 (2)	0.7242 (4)	0.0735 (15)
H70	−0.0843	0.3360	0.7352	0.088*
C71	−0.0120 (2)	0.37365 (18)	0.7260 (4)	0.0667 (13)
H71	−0.0311	0.3992	0.7401	0.080*
C72	0.0479 (2)	0.37459 (14)	0.7074 (4)	0.0536 (11)
H72	0.0691	0.4006	0.7082	0.064*
C73	0.07570 (18)	0.33652 (13)	0.6876 (3)	0.0416 (10)
C74	0.1923 (2)	0.32870 (16)	0.8988 (4)	0.0736 (14)
H74A	0.1510	0.3312	0.9133	0.110*
H74B	0.2217	0.3454	0.9593	0.110*
H74C	0.2052	0.2991	0.9053	0.110*
O9	0.5397 (7)	0.2130 (4)	0.9101 (11)	0.143 (6)	0.613 (13)
O10	0.5394 (6)	0.2630 (3)	0.7656 (10)	0.131 (4)	0.613 (13)
C75	0.6154 (8)	0.2046 (4)	0.7903 (18)	0.151 (7)	0.613 (13)
H75A	0.6252	0.1777	0.8331	0.227*	0.613 (13)
H75B	0.6507	0.2238	0.8153	0.227*	0.613 (13)
H75C	0.6067	0.1998	0.7024	0.227*	0.613 (13)
C76	0.5587 (9)	0.2242 (5)	0.8215 (17)	0.161 (8)	0.613 (13)
C77	0.4885 (11)	0.2818 (6)	0.810 (2)	0.211 (9)	0.613 (13)
H77A	0.5046	0.2930	0.8933	0.253*	0.613 (13)
H77B	0.4567	0.2602	0.8121	0.253*	0.613 (13)
C78	0.4596 (8)	0.3184 (6)	0.7210 (19)	0.256 (11)	0.613 (13)
H78A	0.4255	0.3313	0.7481	0.385*	0.613 (13)
H78B	0.4441	0.3070	0.6389	0.385*	0.613 (13)
H78C	0.4913	0.3397	0.7204	0.385*	0.613 (13)
O9'	0.5510 (13)	0.2322 (11)	0.9189 (19)	0.201 (13)	0.387 (13)
O10'	0.5425 (9)	0.2435 (6)	0.7154 (15)	0.161 (7)	0.387 (13)
C75'	0.6419 (9)	0.2157 (7)	0.851 (3)	0.157 (12)	0.387 (13)
H75D	0.6598	0.2104	0.9378	0.235*	0.387 (13)
H75E	0.6663	0.2372	0.8224	0.235*	0.387 (13)
H75F	0.6423	0.1895	0.8054	0.235*	0.387 (13)
C76'	0.5749 (10)	0.2311 (12)	0.8325 (18)	0.137 (9)	0.387 (13)
C77'	0.4799 (8)	0.2589 (8)	0.710 (2)	0.177 (9)	0.387 (13)
H77C	0.4546	0.2356	0.7303	0.212*	0.387 (13)
H77D	0.4601	0.2688	0.6269	0.212*	0.387 (13)
C78'	0.4833 (13)	0.2961 (9)	0.803 (3)	0.184 (13)	0.387 (13)
H78D	0.4414	0.3062	0.7996	0.277*	0.387 (13)
H78E	0.5079	0.3192	0.7820	0.277*	0.387 (13)
H78F	0.5026	0.2861	0.8853	0.277*	0.387 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0544 (6)	0.0388 (6)	0.0689 (8)	−0.0082 (5)	0.0269 (6)	0.0013 (6)
S2	0.0629 (6)	0.0311 (5)	0.0429 (6)	0.0073 (5)	0.0070 (5)	−0.0045 (5)
Cl1	0.0894 (8)	0.0661 (8)	0.0572 (8)	−0.0267 (7)	−0.0075 (7)	0.0181 (6)
Cl2	0.0889 (8)	0.0469 (7)	0.0691 (8)	0.0070 (6)	0.0197 (7)	0.0111 (6)
Cl3	0.0671 (7)	0.0761 (9)	0.0721 (8)	0.0060 (6)	0.0382 (6)	−0.0133 (7)
Cl4	0.0842 (8)	0.0429 (6)	0.0788 (9)	0.0070 (6)	0.0330 (7)	−0.0100 (6)
N1	0.0344 (16)	0.041 (2)	0.0416 (19)	0.0000 (15)	0.0152 (15)	−0.0011 (15)
N2	0.0414 (19)	0.065 (3)	0.057 (2)	−0.0111 (18)	0.0214 (18)	−0.0007 (19)
N3	0.0423 (18)	0.049 (2)	0.041 (2)	0.0048 (16)	0.0155 (16)	0.0013 (16)
N4	0.062 (2)	0.059 (3)	0.066 (3)	−0.008 (2)	−0.004 (2)	−0.015 (2)
N5	0.0440 (17)	0.0243 (17)	0.0358 (18)	0.0030 (14)	0.0133 (15)	0.0005 (14)
N6	0.0509 (19)	0.0382 (19)	0.039 (2)	0.0048 (16)	0.0042 (17)	−0.0077 (16)
N7	0.050 (2)	0.059 (2)	0.034 (2)	−0.0004 (17)	0.0089 (17)	−0.0011 (17)
N8	0.060 (2)	0.038 (2)	0.063 (2)	−0.0056 (19)	0.0165 (19)	0.0140 (18)
O1	0.0567 (16)	0.0366 (16)	0.0654 (19)	−0.0084 (14)	0.0331 (15)	−0.0033 (14)
O2	0.074 (2)	0.135 (4)	0.112 (3)	0.008 (2)	0.056 (2)	−0.029 (3)
O3	0.073 (2)	0.080 (3)	0.098 (3)	0.019 (2)	0.036 (2)	−0.022 (2)
O4	0.076 (2)	0.0395 (18)	0.085 (2)	0.0036 (17)	0.0147 (18)	−0.0077 (17)
O5	0.0790 (19)	0.0251 (15)	0.0446 (17)	−0.0046 (14)	0.0143 (15)	−0.0055 (13)
O6	0.091 (2)	0.086 (3)	0.071 (3)	0.011 (2)	−0.026 (2)	0.015 (2)
O7	0.071 (2)	0.059 (2)	0.093 (3)	0.0301 (18)	−0.0028 (19)	0.003 (2)
O8	0.0633 (18)	0.0411 (17)	0.080 (2)	0.0145 (16)	0.0204 (17)	0.0128 (16)
C1	0.041 (2)	0.033 (2)	0.035 (2)	−0.0036 (18)	0.0130 (18)	0.0011 (17)
C2	0.038 (2)	0.038 (2)	0.038 (2)	0.0019 (19)	0.0142 (19)	0.0021 (18)
C3	0.039 (2)	0.047 (3)	0.041 (2)	−0.007 (2)	0.0085 (19)	0.003 (2)
C4	0.038 (2)	0.081 (4)	0.047 (3)	−0.006 (2)	0.018 (2)	0.004 (3)
C5	0.037 (2)	0.068 (3)	0.039 (2)	0.006 (2)	0.0147 (19)	−0.004 (2)
C6	0.041 (2)	0.046 (2)	0.040 (2)	0.0076 (19)	0.0145 (19)	0.002 (2)
C7	0.039 (2)	0.043 (2)	0.041 (2)	0.0037 (19)	0.0105 (19)	−0.003 (2)
C8	0.053 (2)	0.049 (3)	0.044 (3)	−0.006 (2)	0.005 (2)	−0.001 (2)
C9	0.077 (3)	0.055 (3)	0.054 (3)	−0.010 (3)	−0.008 (3)	0.005 (2)
C10	0.070 (3)	0.056 (3)	0.065 (3)	−0.004 (3)	−0.005 (3)	−0.008 (3)
C11	0.063 (3)	0.041 (3)	0.073 (3)	−0.003 (2)	0.020 (3)	−0.010 (3)
C12	0.053 (2)	0.038 (2)	0.049 (3)	0.008 (2)	0.014 (2)	−0.001 (2)
C13	0.060 (3)	0.109 (4)	0.095 (4)	−0.009 (3)	0.046 (3)	−0.002 (3)
C14	0.048 (3)	0.097 (4)	0.050 (3)	0.007 (3)	0.014 (2)	−0.015 (3)
C15	0.075 (7)	0.092 (10)	0.052 (8)	0.026 (7)	0.010 (6)	−0.011 (6)
C16	0.110 (8)	0.110 (10)	0.070 (7)	0.021 (7)	0.005 (7)	−0.020 (7)
C15'	0.089 (13)	0.069 (11)	0.063 (16)	0.048 (10)	0.019 (13)	−0.006 (10)
C16'	0.122 (14)	0.081 (13)	0.104 (16)	0.034 (11)	0.025 (12)	−0.027 (12)
C17	0.040 (2)	0.034 (2)	0.048 (3)	−0.0008 (18)	0.012 (2)	−0.0024 (19)
C18	0.042 (2)	0.052 (3)	0.052 (3)	0.007 (2)	0.017 (2)	0.005 (2)
C19	0.040 (2)	0.038 (2)	0.041 (2)	−0.0006 (18)	0.0078 (19)	0.0047 (19)
C20	0.045 (2)	0.045 (3)	0.056 (3)	0.001 (2)	0.016 (2)	0.011 (2)
C21	0.064 (3)	0.049 (3)	0.083 (4)	0.003 (2)	0.011 (3)	0.019 (3)
C22	0.095 (4)	0.061 (4)	0.122 (6)	0.008 (3)	0.032 (4)	0.043 (4)
C23	0.098 (4)	0.102 (6)	0.101 (5)	0.030 (4)	0.033 (4)	0.058 (4)
C24	0.067 (3)	0.102 (5)	0.060 (4)	0.017 (3)	0.014 (3)	0.034 (3)
C25	0.117 (5)	0.165 (7)	0.049 (4)	0.040 (5)	0.004 (4)	0.039 (5)
C26	0.120 (5)	0.180 (8)	0.054 (4)	0.016 (6)	−0.001 (4)	−0.006 (5)
C27	0.090 (4)	0.130 (5)	0.059 (4)	0.008 (4)	0.013 (3)	−0.010 (4)
C28	0.065 (3)	0.084 (4)	0.041 (3)	0.008 (3)	0.005 (2)	−0.004 (3)
C29	0.046 (2)	0.081 (4)	0.042 (3)	0.011 (2)	0.012 (2)	0.014 (3)
C30	0.056 (3)	0.046 (3)	0.052 (3)	−0.002 (2)	0.013 (2)	−0.008 (2)
C31	0.046 (3)	0.075 (4)	0.057 (3)	0.004 (3)	0.002 (2)	−0.010 (3)
C32	0.062 (3)	0.102 (5)	0.074 (4)	0.009 (3)	−0.010 (3)	−0.014 (3)
C33	0.070 (4)	0.114 (5)	0.074 (4)	0.037 (4)	−0.007 (3)	0.008 (4)
C34	0.085 (4)	0.080 (4)	0.079 (4)	0.031 (3)	0.004 (3)	0.012 (3)
C35	0.060 (3)	0.055 (3)	0.064 (3)	0.007 (2)	0.006 (2)	0.005 (2)
C36	0.048 (2)	0.045 (3)	0.040 (2)	0.012 (2)	0.008 (2)	−0.001 (2)
C37	0.071 (3)	0.069 (3)	0.046 (3)	0.002 (3)	0.026 (2)	−0.005 (2)
C38	0.048 (2)	0.029 (2)	0.033 (2)	−0.0011 (18)	0.0118 (18)	−0.0002 (17)
C39	0.046 (2)	0.032 (2)	0.035 (2)	−0.0021 (19)	0.0154 (19)	0.0038 (19)
C40	0.041 (2)	0.029 (2)	0.039 (2)	0.0029 (18)	0.0158 (19)	−0.0053 (18)
C41	0.038 (2)	0.050 (3)	0.040 (2)	0.006 (2)	0.0071 (19)	−0.004 (2)
C42	0.036 (2)	0.039 (2)	0.043 (2)	0.0032 (19)	0.0066 (19)	0.0024 (19)
C43	0.040 (2)	0.031 (2)	0.040 (2)	0.0069 (18)	0.0174 (18)	0.0066 (18)
C44	0.039 (2)	0.038 (2)	0.038 (2)	0.0006 (18)	0.0082 (18)	0.0107 (18)
C45	0.042 (2)	0.053 (3)	0.042 (2)	0.005 (2)	0.015 (2)	0.007 (2)
C46	0.049 (3)	0.081 (4)	0.060 (3)	0.002 (3)	0.021 (2)	0.020 (3)
C47	0.057 (3)	0.067 (4)	0.081 (4)	−0.008 (3)	0.012 (3)	0.033 (3)
C48	0.064 (3)	0.045 (3)	0.071 (3)	−0.010 (2)	0.005 (3)	0.016 (2)
C49	0.051 (2)	0.033 (2)	0.054 (3)	0.003 (2)	0.012 (2)	0.010 (2)
C50	0.067 (3)	0.074 (3)	0.056 (3)	−0.001 (3)	−0.008 (2)	−0.008 (3)
C51	0.043 (2)	0.057 (3)	0.064 (3)	0.006 (2)	0.009 (2)	0.009 (3)
C52	0.061 (5)	0.085 (7)	0.099 (6)	0.035 (5)	0.021 (5)	0.038 (5)
C53	0.147 (8)	0.077 (7)	0.119 (8)	0.038 (7)	0.044 (7)	0.006 (5)
C52'	0.072 (11)	0.074 (10)	0.102 (11)	0.028 (8)	0.024 (8)	0.015 (8)
C53'	0.106 (18)	0.031 (12)	0.124 (19)	0.004 (12)	0.010 (15)	0.006 (12)
C54	0.045 (2)	0.031 (2)	0.040 (2)	0.0021 (18)	0.0115 (19)	0.0050 (18)
C55	0.050 (2)	0.067 (3)	0.051 (3)	−0.006 (2)	0.004 (2)	−0.001 (2)
C56	0.045 (2)	0.037 (2)	0.053 (3)	−0.0070 (19)	0.017 (2)	−0.002 (2)
C57	0.043 (2)	0.063 (3)	0.063 (3)	−0.004 (2)	0.014 (2)	−0.010 (3)
C58	0.064 (3)	0.066 (4)	0.109 (5)	−0.001 (3)	0.040 (3)	−0.016 (3)
C59	0.090 (4)	0.090 (5)	0.167 (7)	0.013 (4)	0.060 (5)	−0.024 (5)
C60	0.112 (5)	0.140 (7)	0.167 (8)	0.005 (5)	0.094 (5)	−0.042 (6)
C61	0.066 (3)	0.130 (6)	0.093 (5)	−0.010 (4)	0.044 (3)	−0.010 (4)
C62	0.102 (5)	0.172 (8)	0.131 (7)	−0.013 (6)	0.082 (5)	−0.003 (6)
C63	0.075 (4)	0.195 (9)	0.091 (5)	−0.014 (5)	0.032 (4)	0.049 (6)
C64	0.070 (3)	0.127 (5)	0.101 (5)	−0.004 (4)	0.030 (4)	0.043 (4)
C65	0.051 (3)	0.088 (4)	0.076 (4)	0.000 (3)	0.018 (3)	0.026 (3)
C66	0.040 (2)	0.090 (4)	0.060 (3)	−0.001 (3)	0.020 (2)	−0.004 (3)
C67	0.052 (3)	0.037 (2)	0.043 (3)	0.001 (2)	0.009 (2)	0.007 (2)
C68	0.049 (2)	0.050 (3)	0.034 (2)	0.003 (2)	0.012 (2)	0.009 (2)
C69	0.055 (3)	0.077 (4)	0.057 (3)	−0.011 (3)	0.020 (2)	0.015 (3)
C70	0.061 (3)	0.108 (5)	0.060 (3)	0.020 (3)	0.030 (3)	0.017 (3)
C71	0.072 (3)	0.074 (4)	0.062 (3)	0.024 (3)	0.032 (3)	0.004 (3)
C72	0.069 (3)	0.048 (3)	0.050 (3)	0.009 (2)	0.027 (2)	0.001 (2)
C73	0.049 (2)	0.042 (2)	0.036 (2)	0.004 (2)	0.0159 (19)	0.0081 (19)
C74	0.085 (3)	0.097 (4)	0.036 (3)	0.009 (3)	0.010 (3)	0.004 (3)
O9	0.141 (8)	0.143 (12)	0.147 (9)	0.019 (7)	0.040 (7)	0.108 (8)
O10	0.166 (8)	0.094 (7)	0.120 (8)	−0.049 (6)	0.011 (6)	0.007 (6)
C75	0.212 (17)	0.056 (9)	0.201 (16)	0.008 (11)	0.080 (14)	−0.040 (9)
C76	0.169 (13)	0.108 (13)	0.165 (15)	−0.070 (13)	−0.032 (12)	0.040 (11)
C77	0.189 (16)	0.182 (17)	0.259 (17)	−0.060 (14)	0.051 (15)	0.034 (15)
C78	0.223 (18)	0.222 (19)	0.28 (2)	0.081 (15)	−0.021 (16)	0.082 (16)
O9'	0.22 (2)	0.120 (19)	0.24 (2)	0.047 (16)	0.01 (2)	0.034 (17)
O10'	0.192 (13)	0.128 (14)	0.146 (13)	−0.049 (12)	0.010 (12)	0.037 (11)
C75'	0.20 (2)	0.044 (12)	0.25 (3)	−0.039 (14)	0.09 (2)	0.011 (15)
C76'	0.152 (16)	0.096 (14)	0.130 (16)	−0.083 (13)	−0.027 (14)	0.018 (13)
C77'	0.169 (16)	0.185 (18)	0.175 (18)	−0.059 (16)	0.040 (15)	0.033 (15)
C78'	0.110 (16)	0.13 (2)	0.30 (3)	0.068 (16)	0.021 (18)	0.01 (2)

Geometric parameters (Å, º)

S1—C3	1.725 (4)	C33—H33	0.93
S1—C1	1.821 (4)	C34—C35	1.391 (6)
S2—C40	1.721 (4)	C34—H34	0.93
S2—C38	1.820 (4)	C35—C36	1.382 (5)
Cl1—C8	1.730 (4)	C35—H35	0.93
Cl2—C12	1.740 (4)	C37—H37A	0.96
Cl3—C45	1.724 (4)	C37—H37B	0.96
Cl4—C49	1.734 (4)	C37—H37C	0.96
N1—C3	1.371 (5)	C38—C39	1.539 (5)
N1—C2	1.379 (4)	C38—C54	1.565 (5)
N1—C6	1.481 (5)	C38—C56	1.579 (5)
N2—C3	1.277 (5)	C41—C42	1.341 (5)
N2—C4	1.399 (5)	C41—C50	1.496 (5)
N3—C18	1.446 (5)	C42—C51	1.479 (5)
N3—C37	1.457 (5)	C42—C43	1.520 (5)
N3—C17	1.472 (5)	C43—C44	1.538 (5)
N4—C30	1.345 (5)	C43—H43	0.98
N4—C31	1.394 (5)	C44—C45	1.387 (5)
N4—H4	0.86	C44—C49	1.399 (5)
N5—C39	1.377 (4)	C45—C46	1.388 (5)
N5—C40	1.387 (4)	C46—C47	1.358 (6)
N5—C43	1.473 (4)	C46—H46	0.93
N6—C40	1.269 (4)	C47—C48	1.365 (6)
N6—C41	1.404 (5)	C47—H47	0.93
N7—C55	1.453 (5)	C48—C49	1.373 (5)
N7—C54	1.456 (5)	C48—H48	0.93
N7—C74	1.467 (5)	C50—H50A	0.96
N8—C67	1.360 (5)	C50—H50B	0.96
N8—C68	1.402 (5)	C50—H50C	0.96
N8—H8	0.86	C52—C53	1.486 (8)
O1—C2	1.202 (4)	C52—H52A	0.97
O2—C14	1.199 (5)	C52—H52B	0.97
O3—C14	1.326 (6)	C53—H53A	0.96
O3—C15	1.454 (9)	C53—H53B	0.96
O3—C15'	1.527 (12)	C53—H53C	0.96
O4—C30	1.210 (5)	C52'—C53'	1.511 (10)
O5—C39	1.199 (4)	C52'—H52C	0.97
O6—C51	1.198 (5)	C52'—H52D	0.97
O7—C51	1.328 (5)	C53'—H53D	0.96
O7—C52	1.497 (6)	C53'—H53E	0.96
O7—C52'	1.507 (12)	C53'—H53F	0.96
O8—C67	1.211 (4)	C54—C73	1.518 (5)
C1—C2	1.536 (5)	C54—C67	1.561 (5)
C1—C17	1.561 (5)	C55—C56	1.524 (6)
C1—C19	1.571 (5)	C55—H55A	0.97
C4—C5	1.339 (6)	C55—H55B	0.97
C4—C13	1.507 (6)	C56—C57	1.500 (6)
C5—C14	1.478 (6)	C56—H56	0.98
C5—C6	1.534 (5)	C57—C58	1.363 (6)
C6—C7	1.524 (5)	C57—C66	1.437 (6)
C6—H6	0.98	C58—C59	1.404 (7)
C7—C8	1.381 (5)	C58—H58	0.93
C7—C12	1.399 (5)	C59—C60	1.344 (9)
C8—C9	1.379 (5)	C59—H59	0.93
C9—C10	1.355 (6)	C60—C61	1.388 (9)
C9—H9	0.93	C60—H60	0.93
C10—C11	1.370 (6)	C61—C66	1.409 (7)
C10—H10	0.93	C61—C62	1.418 (9)
C11—C12	1.376 (6)	C62—C63	1.325 (9)
C11—H11	0.93	C62—H62	0.93
C13—H13A	0.96	C63—C64	1.397 (9)
C13—H13B	0.96	C63—H63	0.93
C13—H13C	0.96	C64—C65	1.370 (7)
C15—C16	1.522 (9)	C64—H64	0.93
C15—H15A	0.97	C65—C66	1.401 (7)
C15—H15B	0.97	C65—H65	0.93
C16—H16A	0.96	C68—C69	1.368 (5)
C16—H16B	0.96	C68—C73	1.384 (5)
C16—H16C	0.96	C69—C70	1.382 (6)
C15'—C16'	1.518 (10)	C69—H69	0.93
C15'—H15C	0.97	C70—C71	1.364 (6)
C15'—H15D	0.97	C70—H70	0.93
C16'—H16D	0.96	C71—C72	1.376 (6)
C16'—H16E	0.96	C71—H71	0.93
C16'—H16F	0.96	C72—C73	1.373 (5)
C17—C36	1.508 (5)	C72—H72	0.93
C17—C30	1.557 (5)	C74—H74A	0.96
C18—C19	1.520 (5)	C74—H74B	0.96
C18—H18A	0.97	C74—H74C	0.96
C18—H18B	0.97	O9—C76	1.213 (9)
C19—C20	1.511 (5)	O10—C76	1.374 (8)
C19—H19	0.98	O10—C77	1.448 (9)
C20—C21	1.368 (6)	C75—C76	1.498 (8)
C20—C29	1.423 (6)	C75—H75A	0.96
C21—C22	1.416 (7)	C75—H75B	0.96
C21—H21	0.93	C75—H75C	0.96
C22—C23	1.341 (8)	C77—C78	1.536 (10)
C22—H22	0.93	C77—H77A	0.97
C23—C24	1.413 (8)	C77—H77B	0.97
C23—H23	0.93	C78—H78A	0.96
C24—C29	1.419 (6)	C78—H78B	0.96
C24—C25	1.424 (8)	C78—H78C	0.96
C25—C26	1.336 (9)	O9'—C76'	1.204 (9)
C25—H25	0.93	O10'—C76'	1.374 (9)
C26—C27	1.387 (9)	O10'—C77'	1.439 (9)
C26—H26	0.93	C75'—C76'	1.508 (9)
C27—C28	1.351 (6)	C75'—H75D	0.96
C27—H27	0.93	C75'—H75E	0.96
C28—C29	1.419 (6)	C75'—H75F	0.96
C28—H28	0.93	C77'—C78'	1.541 (10)
C31—C32	1.368 (6)	C77'—H77C	0.97
C31—C36	1.379 (6)	C77'—H77D	0.97
C32—C33	1.365 (7)	C78'—H78D	0.96
C32—H32	0.93	C78'—H78E	0.96
C33—C34	1.358 (7)	C78'—H78F	0.96
C3—S1—C1	93.23 (18)	N6—C40—N5	125.0 (3)
C40—S2—C38	93.79 (17)	N6—C40—S2	122.7 (3)
C3—N1—C2	116.4 (3)	N5—C40—S2	112.3 (3)
C3—N1—C6	122.1 (3)	C42—C41—N6	122.5 (3)
C2—N1—C6	121.2 (3)	C42—C41—C50	126.6 (4)
C3—N2—C4	116.4 (4)	N6—C41—C50	110.8 (4)
C18—N3—C37	113.8 (3)	C41—C42—C51	121.3 (4)
C18—N3—C17	106.4 (3)	C41—C42—C43	121.9 (3)
C37—N3—C17	114.7 (3)	C51—C42—C43	116.8 (4)
C30—N4—C31	111.8 (4)	N5—C43—C42	109.5 (3)
C30—N4—H4	124.1	N5—C43—C44	111.0 (3)
C31—N4—H4	124.1	C42—C43—C44	113.7 (3)
C39—N5—C40	115.7 (3)	N5—C43—H43	107.4
C39—N5—C43	122.5 (3)	C42—C43—H43	107.4
C40—N5—C43	121.6 (3)	C44—C43—H43	107.4
C40—N6—C41	118.4 (3)	C45—C44—C49	115.5 (3)
C55—N7—C54	106.1 (3)	C45—C44—C43	123.4 (4)
C55—N7—C74	113.8 (3)	C49—C44—C43	121.0 (3)
C54—N7—C74	114.9 (3)	C44—C45—C46	122.3 (4)
C67—N8—C68	111.7 (3)	C44—C45—Cl3	120.7 (3)
C67—N8—H8	124.2	C46—C45—Cl3	117.0 (3)
C68—N8—H8	124.2	C47—C46—C45	119.8 (4)
C14—O3—C15	120.8 (8)	C47—C46—H46	120.1
C14—O3—C15'	109.6 (7)	C45—C46—H46	120.1
C51—O7—C52	116.9 (5)	C46—C47—C48	120.0 (5)
C51—O7—C52'	109.7 (8)	C46—C47—H47	120.0
C2—C1—C17	112.1 (3)	C48—C47—H47	120.0
C2—C1—C19	107.6 (3)	C47—C48—C49	120.0 (5)
C17—C1—C19	104.4 (3)	C47—C48—H48	120.0
C2—C1—S1	105.0 (2)	C49—C48—H48	120.0
C17—C1—S1	111.0 (2)	C48—C49—C44	122.3 (4)
C19—C1—S1	116.9 (2)	C48—C49—Cl4	116.2 (3)
O1—C2—N1	123.1 (3)	C44—C49—Cl4	121.5 (3)
O1—C2—C1	124.6 (3)	C41—C50—H50A	109.5
N1—C2—C1	112.2 (3)	C41—C50—H50B	109.5
N2—C3—N1	126.5 (4)	H50A—C50—H50B	109.5
N2—C3—S1	121.1 (3)	C41—C50—H50C	109.5
N1—C3—S1	112.4 (3)	H50A—C50—H50C	109.5
C5—C4—N2	124.0 (3)	H50B—C50—H50C	109.5
C5—C4—C13	124.7 (4)	O6—C51—O7	122.6 (4)
N2—C4—C13	111.3 (4)	O6—C51—C42	127.1 (4)
C4—C5—C14	121.8 (4)	O7—C51—C42	110.4 (4)
C4—C5—C6	121.7 (4)	C53—C52—O7	103.9 (6)
C14—C5—C6	116.5 (4)	C53—C52—H52A	111.0
N1—C6—C7	110.9 (3)	O7—C52—H52A	111.0
N1—C6—C5	108.3 (3)	C53—C52—H52B	111.0
C7—C6—C5	114.0 (3)	O7—C52—H52B	111.0
N1—C6—H6	107.8	H52A—C52—H52B	109.0
C7—C6—H6	107.8	C52—C53—H53A	109.5
C5—C6—H6	107.8	C52—C53—H53B	109.5
C8—C7—C12	115.0 (4)	H53A—C53—H53B	109.5
C8—C7—C6	123.3 (4)	C52—C53—H53C	109.5
C12—C7—C6	121.8 (4)	H53A—C53—H53C	109.5
C9—C8—C7	122.9 (4)	H53B—C53—H53C	109.5
C9—C8—Cl1	116.4 (3)	O7—C52'—C53'	100.4 (11)
C7—C8—Cl1	120.6 (3)	O7—C52'—H52C	111.7
C10—C9—C8	120.3 (4)	C53'—C52'—H52C	111.7
C10—C9—H9	119.9	O7—C52'—H52D	111.7
C8—C9—H9	119.9	C53'—C52'—H52D	111.7
C9—C10—C11	119.4 (4)	H52C—C52'—H52D	109.5
C9—C10—H10	120.3	C52'—C53'—H53D	109.5
C11—C10—H10	120.3	C52'—C53'—H53E	109.5
C10—C11—C12	120.0 (4)	H53D—C53'—H53E	109.5
C10—C11—H11	120.0	C52'—C53'—H53F	109.5
C12—C11—H11	120.0	H53D—C53'—H53F	109.5
C11—C12—C7	122.5 (4)	H53E—C53'—H53F	109.5
C11—C12—Cl2	116.4 (3)	N7—C54—C73	112.8 (3)
C7—C12—Cl2	121.1 (3)	N7—C54—C67	113.7 (3)
C4—C13—H13A	109.5	C73—C54—C67	101.5 (3)
C4—C13—H13B	109.5	N7—C54—C38	102.8 (3)
H13A—C13—H13B	109.5	C73—C54—C38	118.4 (3)
C4—C13—H13C	109.5	C67—C54—C38	108.0 (3)
H13A—C13—H13C	109.5	N7—C55—C56	103.4 (3)
H13B—C13—H13C	109.5	N7—C55—H55A	111.1
O2—C14—O3	122.4 (5)	C56—C55—H55A	111.1
O2—C14—C5	125.9 (5)	N7—C55—H55B	111.1
O3—C14—C5	111.8 (4)	C56—C55—H55B	111.1
O3—C15—C16	102.9 (8)	H55A—C55—H55B	109.0
O3—C15—H15A	111.2	C57—C56—C55	115.5 (3)
C16—C15—H15A	111.2	C57—C56—C38	116.8 (3)
O3—C15—H15B	111.2	C55—C56—C38	103.9 (3)
C16—C15—H15B	111.2	C57—C56—H56	106.6
H15A—C15—H15B	109.1	C55—C56—H56	106.6
C15—C16—H16A	109.5	C38—C56—H56	106.6
C15—C16—H16B	109.5	C58—C57—C66	119.1 (4)
H16A—C16—H16B	109.5	C58—C57—C56	120.3 (4)
C15—C16—H16C	109.5	C66—C57—C56	120.5 (4)
H16A—C16—H16C	109.5	C57—C58—C59	121.4 (6)
H16B—C16—H16C	109.5	C57—C58—H58	119.3
C16'—C15'—O3	103.4 (11)	C59—C58—H58	119.3
C16'—C15'—H15C	111.1	C60—C59—C58	119.8 (6)
O3—C15'—H15C	111.1	C60—C59—H59	120.1
C16'—C15'—H15D	111.1	C58—C59—H59	120.1
O3—C15'—H15D	111.1	C59—C60—C61	121.5 (6)
H15C—C15'—H15D	109.0	C59—C60—H60	119.3
C15'—C16'—H16D	109.5	C61—C60—H60	119.3
C15'—C16'—H16E	109.5	C60—C61—C66	119.9 (6)
H16D—C16'—H16E	109.5	C60—C61—C62	121.6 (7)
C15'—C16'—H16F	109.5	C66—C61—C62	118.5 (7)
H16D—C16'—H16F	109.5	C63—C62—C61	121.6 (7)
H16E—C16'—H16F	109.5	C63—C62—H62	119.2
N3—C17—C36	113.4 (3)	C61—C62—H62	119.2
N3—C17—C30	111.6 (3)	C62—C63—C64	120.6 (7)
C36—C17—C30	100.8 (3)	C62—C63—H63	119.7
N3—C17—C1	102.5 (3)	C64—C63—H63	119.7
C36—C17—C1	119.0 (3)	C65—C64—C63	119.7 (6)
C30—C17—C1	109.8 (3)	C65—C64—H64	120.1
N3—C18—C19	104.1 (3)	C63—C64—H64	120.1
N3—C18—H18A	110.9	C64—C65—C66	121.2 (5)
C19—C18—H18A	110.9	C64—C65—H65	119.4
N3—C18—H18B	110.9	C66—C65—H65	119.4
C19—C18—H18B	110.9	C65—C66—C61	118.3 (5)
H18A—C18—H18B	109.0	C65—C66—C57	123.4 (4)
C20—C19—C18	115.7 (3)	C61—C66—C57	118.2 (5)
C20—C19—C1	117.2 (3)	O8—C67—N8	126.0 (4)
C18—C19—C1	104.3 (3)	O8—C67—C54	126.3 (4)
C20—C19—H19	106.3	N8—C67—C54	107.6 (3)
C18—C19—H19	106.3	C69—C68—C73	122.9 (4)
C1—C19—H19	106.3	C69—C68—N8	126.7 (4)
C21—C20—C29	119.1 (4)	C73—C68—N8	110.3 (3)
C21—C20—C19	119.8 (4)	C68—C69—C70	116.6 (5)
C29—C20—C19	121.0 (4)	C68—C69—H69	121.7
C20—C21—C22	121.2 (5)	C70—C69—H69	121.7
C20—C21—H21	119.4	C71—C70—C69	121.6 (4)
C22—C21—H21	119.4	C71—C70—H70	119.2
C23—C22—C21	119.9 (6)	C69—C70—H70	119.2
C23—C22—H22	120.0	C70—C71—C72	120.9 (5)
C21—C22—H22	120.0	C70—C71—H71	119.5
C22—C23—C24	121.7 (5)	C72—C71—H71	119.5
C22—C23—H23	119.1	C73—C72—C71	118.9 (4)
C24—C23—H23	119.1	C73—C72—H72	120.6
C23—C24—C29	118.3 (5)	C71—C72—H72	120.6
C23—C24—C25	122.8 (6)	C72—C73—C68	119.1 (4)
C29—C24—C25	118.9 (6)	C72—C73—C54	131.9 (4)
C26—C25—C24	121.6 (6)	C68—C73—C54	108.8 (3)
C26—C25—H25	119.2	N7—C74—H74A	109.5
C24—C25—H25	119.2	N7—C74—H74B	109.5
C25—C26—C27	120.1 (7)	H74A—C74—H74B	109.5
C25—C26—H26	119.9	N7—C74—H74C	109.5
C27—C26—H26	119.9	H74A—C74—H74C	109.5
C28—C27—C26	120.4 (7)	H74B—C74—H74C	109.5
C28—C27—H27	119.8	C76—O10—C77	112.1 (8)
C26—C27—H27	119.8	C76—C75—H75A	109.5
C27—C28—C29	122.3 (5)	C76—C75—H75B	109.5
C27—C28—H28	118.9	H75A—C75—H75B	109.5
C29—C28—H28	118.9	C76—C75—H75C	109.5
C28—C29—C24	116.6 (5)	H75A—C75—H75C	109.5
C28—C29—C20	123.8 (4)	H75B—C75—H75C	109.5
C24—C29—C20	119.7 (5)	O9—C76—O10	119.4 (8)
O4—C30—N4	126.0 (4)	O9—C76—C75	123.0 (9)
O4—C30—C17	125.6 (4)	O10—C76—C75	115.5 (8)
N4—C30—C17	108.2 (4)	O10—C77—C78	107.8 (9)
C32—C31—C36	122.3 (5)	O10—C77—H77A	110.1
C32—C31—N4	127.7 (5)	C78—C77—H77A	110.1
C36—C31—N4	109.9 (4)	O10—C77—H77B	110.1
C33—C32—C31	117.7 (5)	C78—C77—H77B	110.1
C33—C32—H32	121.1	H77A—C77—H77B	108.5
C31—C32—H32	121.1	C77—C78—H78A	109.5
C34—C33—C32	121.6 (5)	C77—C78—H78B	109.5
C34—C33—H33	119.2	H78A—C78—H78B	109.5
C32—C33—H33	119.2	C77—C78—H78C	109.5
C33—C34—C35	120.8 (5)	H78A—C78—H78C	109.5
C33—C34—H34	119.6	H78B—C78—H78C	109.5
C35—C34—H34	119.6	C76'—O10'—C77'	113.0 (9)
C36—C35—C34	118.2 (5)	C76'—C75'—H75D	109.5
C36—C35—H35	120.9	C76'—C75'—H75E	109.5
C34—C35—H35	120.9	H75D—C75'—H75E	109.5
C31—C36—C35	119.3 (4)	C76'—C75'—H75F	109.5
C31—C36—C17	109.3 (4)	H75D—C75'—H75F	109.5
C35—C36—C17	131.2 (4)	H75E—C75'—H75F	109.5
N3—C37—H37A	109.5	O9'—C76'—O10'	121.8 (9)
N3—C37—H37B	109.5	O9'—C76'—C75'	120.0 (9)
H37A—C37—H37B	109.5	O10'—C76'—C75'	118.3 (9)
N3—C37—H37C	109.5	O10'—C77'—C78'	109.6 (9)
H37A—C37—H37C	109.5	O10'—C77'—H77C	109.7
H37B—C37—H37C	109.5	C78'—C77'—H77C	109.7
C39—C38—C54	112.4 (3)	O10'—C77'—H77D	109.7
C39—C38—C56	108.5 (3)	C78'—C77'—H77D	109.7
C54—C38—C56	103.9 (3)	H77C—C77'—H77D	108.2
C39—C38—S2	104.7 (2)	C77'—C78'—H78D	109.5
C54—C38—S2	111.5 (2)	C77'—C78'—H78E	109.5
C56—C38—S2	116.0 (2)	H78D—C78'—H78E	109.5
O5—C39—N5	122.6 (3)	C77'—C78'—H78F	109.5
O5—C39—C38	124.4 (3)	H78D—C78'—H78F	109.5
N5—C39—C38	113.0 (3)	H78E—C78'—H78F	109.5
C3—S1—C1—C2	7.8 (3)	C40—N5—C39—O5	−179.6 (3)
C3—S1—C1—C17	−113.5 (3)	C43—N5—C39—O5	4.7 (5)
C3—S1—C1—C19	126.9 (3)	C40—N5—C39—C38	1.1 (4)
C3—N1—C2—O1	−177.4 (3)	C43—N5—C39—C38	−174.6 (3)
C6—N1—C2—O1	−3.6 (5)	C54—C38—C39—O5	62.9 (5)
C3—N1—C2—C1	1.4 (4)	C56—C38—C39—O5	−51.4 (5)
C6—N1—C2—C1	175.2 (3)	S2—C38—C39—O5	−175.8 (3)
C17—C1—C2—O1	−67.2 (5)	C54—C38—C39—N5	−117.7 (3)
C19—C1—C2—O1	47.1 (5)	C56—C38—C39—N5	128.0 (3)
S1—C1—C2—O1	172.2 (3)	S2—C38—C39—N5	3.5 (3)
C17—C1—C2—N1	114.0 (3)	C41—N6—C40—N5	1.2 (5)
C19—C1—C2—N1	−131.8 (3)	C41—N6—C40—S2	−178.8 (3)
S1—C1—C2—N1	−6.6 (3)	C39—N5—C40—N6	174.4 (3)
C4—N2—C3—N1	−1.5 (6)	C43—N5—C40—N6	−9.8 (5)
C4—N2—C3—S1	177.2 (3)	C39—N5—C40—S2	−5.6 (4)
C2—N1—C3—N2	−176.2 (4)	C43—N5—C40—S2	170.1 (2)
C6—N1—C3—N2	10.1 (6)	C38—S2—C40—N6	−173.5 (3)
C2—N1—C3—S1	5.0 (4)	C38—S2—C40—N5	6.6 (3)
C6—N1—C3—S1	−168.7 (3)	C40—N6—C41—C42	4.6 (6)
C1—S1—C3—N2	173.5 (3)	C40—N6—C41—C50	−176.7 (4)
C1—S1—C3—N1	−7.7 (3)	N6—C41—C42—C51	178.2 (3)
C3—N2—C4—C5	−4.7 (6)	C50—C41—C42—C51	−0.3 (6)
C3—N2—C4—C13	176.7 (4)	N6—C41—C42—C43	−1.7 (6)
N2—C4—C5—C14	−177.7 (4)	C50—C41—C42—C43	179.8 (4)
C13—C4—C5—C14	0.7 (7)	C39—N5—C43—C42	−173.4 (3)
N2—C4—C5—C6	2.2 (6)	C40—N5—C43—C42	11.2 (4)
C13—C4—C5—C6	−179.4 (4)	C39—N5—C43—C44	60.2 (4)
C3—N1—C6—C7	115.0 (4)	C40—N5—C43—C44	−115.2 (4)
C2—N1—C6—C7	−58.4 (4)	C41—C42—C43—N5	−5.9 (5)
C3—N1—C6—C5	−10.9 (4)	C51—C42—C43—N5	174.3 (3)
C2—N1—C6—C5	175.8 (3)	C41—C42—C43—C44	119.0 (4)
C4—C5—C6—N1	5.3 (5)	C51—C42—C43—C44	−60.9 (4)
C14—C5—C6—N1	−174.9 (3)	N5—C43—C44—C45	65.5 (4)
C4—C5—C6—C7	−118.7 (4)	C42—C43—C44—C45	−58.5 (4)
C14—C5—C6—C7	61.2 (5)	N5—C43—C44—C49	−117.8 (4)
N1—C6—C7—C8	−66.3 (5)	C42—C43—C44—C49	118.1 (4)
C5—C6—C7—C8	56.3 (5)	C49—C44—C45—C46	−1.6 (5)
N1—C6—C7—C12	114.6 (4)	C43—C44—C45—C46	175.3 (3)
C5—C6—C7—C12	−122.9 (4)	C49—C44—C45—Cl3	176.9 (3)
C12—C7—C8—C9	1.8 (6)	C43—C44—C45—Cl3	−6.2 (5)
C6—C7—C8—C9	−177.4 (4)	C44—C45—C46—C47	0.2 (6)
C12—C7—C8—Cl1	−175.6 (3)	Cl3—C45—C46—C47	−178.4 (3)
C6—C7—C8—Cl1	5.2 (5)	C45—C46—C47—C48	0.8 (7)
C7—C8—C9—C10	−1.2 (7)	C46—C47—C48—C49	−0.3 (7)
Cl1—C8—C9—C10	176.3 (4)	C47—C48—C49—C44	−1.3 (6)
C8—C9—C10—C11	−0.5 (7)	C47—C48—C49—Cl4	178.5 (3)
C9—C10—C11—C12	1.4 (7)	C45—C44—C49—C48	2.1 (5)
C10—C11—C12—C7	−0.7 (6)	C43—C44—C49—C48	−174.8 (3)
C10—C11—C12—Cl2	179.7 (3)	C45—C44—C49—Cl4	−177.6 (3)
C8—C7—C12—C11	−0.8 (6)	C43—C44—C49—Cl4	5.5 (5)
C6—C7—C12—C11	178.4 (3)	C52—O7—C51—O6	−12.4 (7)
C8—C7—C12—Cl2	178.7 (3)	C52'—O7—C51—O6	21.8 (12)
C6—C7—C12—Cl2	−2.1 (5)	C52—O7—C51—C42	168.4 (4)
C15—O3—C14—O2	0.4 (9)	C52'—O7—C51—C42	−157.3 (11)
C15'—O3—C14—O2	19.5 (14)	C41—C42—C51—O6	−9.5 (7)
C15—O3—C14—C5	−179.3 (6)	C43—C42—C51—O6	170.4 (4)
C15'—O3—C14—C5	−160.3 (13)	C41—C42—C51—O7	169.6 (4)
C4—C5—C14—O2	2.1 (7)	C43—C42—C51—O7	−10.5 (5)
C6—C5—C14—O2	−177.8 (4)	C51—O7—C52—C53	120.0 (7)
C4—C5—C14—O3	−178.2 (4)	C52'—O7—C52—C53	35.7 (18)
C6—C5—C14—O3	2.0 (5)	C51—O7—C52'—C53'	−145.7 (17)
C14—O3—C15—C16	100.9 (13)	C52—O7—C52'—C53'	−36.1 (14)
C15'—O3—C15—C16	39 (3)	C55—N7—C54—C73	−170.6 (3)
C14—O3—C15'—C16'	171.4 (18)	C74—N7—C54—C73	62.8 (4)
C15—O3—C15'—C16'	−62 (3)	C55—N7—C54—C67	74.6 (4)
C18—N3—C17—C36	170.0 (3)	C74—N7—C54—C67	−52.0 (4)
C37—N3—C17—C36	−63.2 (4)	C55—N7—C54—C38	−41.9 (4)
C18—N3—C17—C30	−77.0 (4)	C74—N7—C54—C38	−168.5 (3)
C37—N3—C17—C30	49.8 (4)	C39—C38—C54—N7	−95.5 (3)
C18—N3—C17—C1	40.5 (4)	C56—C38—C54—N7	21.6 (3)
C37—N3—C17—C1	167.3 (3)	S2—C38—C54—N7	147.2 (2)
C2—C1—C17—N3	94.7 (3)	C39—C38—C54—C73	29.6 (5)
C19—C1—C17—N3	−21.5 (3)	C56—C38—C54—C73	146.7 (3)
S1—C1—C17—N3	−148.3 (2)	S2—C38—C54—C73	−87.7 (4)
C2—C1—C17—C36	−31.3 (4)	C39—C38—C54—C67	144.0 (3)
C19—C1—C17—C36	−147.5 (3)	C56—C38—C54—C67	−98.9 (3)
S1—C1—C17—C36	85.7 (4)	S2—C38—C54—C67	26.8 (4)
C2—C1—C17—C30	−146.6 (3)	C54—N7—C55—C56	45.4 (4)
C19—C1—C17—C30	97.2 (3)	C74—N7—C55—C56	172.7 (3)
S1—C1—C17—C30	−29.6 (4)	N7—C55—C56—C57	−158.3 (3)
C37—N3—C18—C19	−170.7 (3)	N7—C55—C56—C38	−29.0 (4)
C17—N3—C18—C19	−43.4 (4)	C39—C38—C56—C57	−107.4 (4)
N3—C18—C19—C20	157.7 (3)	C54—C38—C56—C57	132.8 (4)
N3—C18—C19—C1	27.4 (4)	S2—C38—C56—C57	10.1 (5)
C2—C1—C19—C20	108.2 (4)	C39—C38—C56—C55	124.2 (3)
C17—C1—C19—C20	−132.6 (3)	C54—C38—C56—C55	4.4 (4)
S1—C1—C19—C20	−9.5 (5)	S2—C38—C56—C55	−118.3 (3)
C2—C1—C19—C18	−122.4 (3)	C55—C56—C57—C58	49.1 (5)
C17—C1—C19—C18	−3.2 (4)	C38—C56—C57—C58	−73.6 (5)
S1—C1—C19—C18	119.9 (3)	C55—C56—C57—C66	−132.3 (4)
C18—C19—C20—C21	−49.9 (5)	C38—C56—C57—C66	105.1 (4)
C1—C19—C20—C21	73.9 (5)	C66—C57—C58—C59	0.9 (7)
C18—C19—C20—C29	127.6 (4)	C56—C57—C58—C59	179.6 (5)
C1—C19—C20—C29	−108.5 (4)	C57—C58—C59—C60	−0.2 (9)
C29—C20—C21—C22	0.4 (7)	C58—C59—C60—C61	1.7 (11)
C19—C20—C21—C22	178.0 (4)	C59—C60—C61—C66	−3.9 (11)
C20—C21—C22—C23	−1.9 (8)	C59—C60—C61—C62	178.3 (7)
C21—C22—C23—C24	0.5 (9)	C60—C61—C62—C63	−179.8 (8)
C22—C23—C24—C29	2.3 (8)	C66—C61—C62—C63	2.3 (11)
C22—C23—C24—C25	−176.8 (6)	C61—C62—C63—C64	−2.2 (12)
C23—C24—C25—C26	−179.3 (7)	C62—C63—C64—C65	0.3 (10)
C29—C24—C25—C26	1.6 (10)	C63—C64—C65—C66	1.4 (8)
C24—C25—C26—C27	0.8 (12)	C64—C65—C66—C61	−1.2 (7)
C25—C26—C27—C28	−1.2 (11)	C64—C65—C66—C57	175.7 (4)
C26—C27—C28—C29	−0.9 (8)	C60—C61—C66—C65	−178.5 (6)
C27—C28—C29—C24	3.3 (7)	C62—C61—C66—C65	−0.6 (8)
C27—C28—C29—C20	−175.6 (4)	C60—C61—C66—C57	4.5 (8)
C23—C24—C29—C28	177.4 (5)	C62—C61—C66—C57	−177.7 (5)
C25—C24—C29—C28	−3.5 (7)	C58—C57—C66—C65	−179.9 (4)
C23—C24—C29—C20	−3.7 (7)	C56—C57—C66—C65	1.4 (7)
C25—C24—C29—C20	175.4 (5)	C58—C57—C66—C61	−3.0 (7)
C21—C20—C29—C28	−178.8 (4)	C56—C57—C66—C61	178.3 (4)
C19—C20—C29—C28	3.7 (6)	C68—N8—C67—O8	176.4 (4)
C21—C20—C29—C24	2.4 (6)	C68—N8—C67—C54	−3.3 (4)
C19—C20—C29—C24	−175.1 (4)	N7—C54—C67—O8	−55.1 (5)
C31—N4—C30—O4	−175.9 (4)	C73—C54—C67—O8	−176.5 (4)
C31—N4—C30—C17	0.2 (5)	C38—C54—C67—O8	58.3 (5)
N3—C17—C30—O4	55.5 (6)	N7—C54—C67—N8	124.6 (3)
C36—C17—C30—O4	176.2 (4)	C73—C54—C67—N8	3.2 (4)
C1—C17—C30—O4	−57.5 (5)	C38—C54—C67—N8	−122.0 (3)
N3—C17—C30—N4	−120.6 (4)	C67—N8—C68—C69	−174.2 (4)
C36—C17—C30—N4	0.1 (4)	C67—N8—C68—C73	2.1 (4)
C1—C17—C30—N4	126.4 (3)	C73—C68—C69—C70	−1.3 (6)
C30—N4—C31—C32	176.6 (5)	N8—C68—C69—C70	174.6 (4)
C30—N4—C31—C36	−0.4 (5)	C68—C69—C70—C71	−0.6 (7)
C36—C31—C32—C33	1.5 (8)	C69—C70—C71—C72	1.4 (7)
N4—C31—C32—C33	−175.2 (5)	C70—C71—C72—C73	−0.4 (7)
C31—C32—C33—C34	−0.6 (9)	C71—C72—C73—C68	−1.3 (6)
C32—C33—C34—C35	0.2 (9)	C71—C72—C73—C54	−174.2 (4)
C33—C34—C35—C36	−0.5 (8)	C69—C68—C73—C72	2.3 (6)
C32—C31—C36—C35	−1.8 (7)	N8—C68—C73—C72	−174.2 (3)
N4—C31—C36—C35	175.3 (4)	C69—C68—C73—C54	176.6 (4)
C32—C31—C36—C17	−176.8 (4)	N8—C68—C73—C54	0.1 (4)
N4—C31—C36—C17	0.4 (5)	N7—C54—C73—C72	49.4 (6)
C34—C35—C36—C31	1.3 (7)	C67—C54—C73—C72	171.4 (4)
C34—C35—C36—C17	174.9 (4)	C38—C54—C73—C72	−70.7 (6)
N3—C17—C36—C31	119.1 (4)	N7—C54—C73—C68	−124.0 (3)
C30—C17—C36—C31	−0.3 (4)	C67—C54—C73—C68	−2.0 (4)
C1—C17—C36—C31	−120.3 (4)	C38—C54—C73—C68	115.9 (4)
N3—C17—C36—C35	−55.0 (6)	C77—O10—C76—O9	−11 (3)
C30—C17—C36—C35	−174.4 (4)	C77—O10—C76—C75	−174.1 (19)
C1—C17—C36—C35	65.6 (6)	C76—O10—C77—C78	−166.1 (19)
C40—S2—C38—C39	−5.5 (3)	C77'—O10'—C76'—O9'	2 (5)
C40—S2—C38—C54	116.3 (3)	C77'—O10'—C76'—C75'	−178 (2)
C40—S2—C38—C56	−125.1 (3)	C76'—O10'—C77'—C78'	56 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N8—H8···N6^i	0.86	2.03	2.854 (5)	161
C6—H6···Cl2	0.98	2.53	3.108 (4)	117
C10—H10···O5^ii	0.93	2.38	3.106 (6)	135
C18—H18B···O4	0.97	2.44	3.016 (5)	117
C19—H19···O1	0.98	2.40	2.909 (5)	112
C21—H21···O4	0.93	2.48	3.335 (6)	152
C35—H35···O1	0.93	2.49	3.135 (6)	127
C43—H43···Cl4	0.98	2.52	3.103 (4)	118
C47—H47···O1^iii	0.93	2.59	3.349 (6)	139
C50—H50C···O6	0.96	2.09	2.829 (6)	132
C55—H55A···O8	0.97	2.44	3.031 (6)	119
C56—H56···O5	0.98	2.48	2.960 (5)	110
C58—H58···O8	0.93	2.48	3.320 (6)	150
C72—H72···O5	0.93	2.51	3.099 (5)	121

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+1, −z.