2,4,6-Triisopropyl-N-(8-quinol­yl)benzene­sulfonamide

There are two independent mol­ecules in the asymmetric unit of the title compound, C₂₄H₃₀N₂O₂S. Intra­molecular N—H...N hydrogen bonds are observed in each non-planar mol­ecule.

Key indicators

• Single-crystal X-ray study
• T = 299 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in main residue
• R factor = 0.062
• wR factor = 0.184
• Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.74 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C16
PLAT410_ALERT_2_B Short Intra H...H Contact  H37    ..  H47B    ..       1.89 Ang.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom C19B    has ADP max/min Ratio .............       3.10 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C47A
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C48B
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C38
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C46B
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C36    -   C37    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C37    -   C38    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C38    -   C39    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C12    -   C13    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C14    ...       1.37 Ang.
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.854(10) ......       3.00 su-Rat
              N3   -H3N     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.854(10) ......       3.00 su-Rat
              N3   -H3N     1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      23.10 Deg.
              C19A -C13  -C19B    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       7.00 Deg.
              C46B -C36  -C46A    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       6.40 Deg.
              C43B -C38  -C43A    1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  22 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
  18 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: CAD-4-PC Software (Nonius, 1996); cell refinement: CAD-4-PC Software; data reduction: REDU4 (Stoe & Cie, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

2,4,6-Triisopropyl-N-(8-quinolyl)benzenesulfonamide

Crystal data

C24H30N2O2S	Z = 4
Mr = 410.56	F(000) = 880
Triclinic, P1	Dx = 1.201 Mg m^−3
Hall symbol: -P 1	Cu Kα radiation, λ = 1.54180 Å
a = 8.921 (1) Å	Cell parameters from 25 reflections
b = 14.303 (2) Å	θ = 3.2–20.4°
c = 18.888 (3) Å	µ = 1.43 mm^−1
α = 78.00 (1)°	T = 299 K
β = 77.77 (1)°	Needle, colorless
γ = 78.25 (1)°	0.33 × 0.15 × 0.10 mm
V = 2271.6 (5) Å^3

Data collection

Nonius CAD-4 diffractometer	4265 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.038
Graphite monochromator	θmax = 67.9°, θmin = 2.4°
ω/2θ scans	h = −10→1
Absorption correction: ψ scan (North et al., 1968)	k = −17→17
Tmin = 0.736, Tmax = 0.867	l = −22→22
8744 measured reflections	3 standard reflections every 120 min
8016 independent reflections	intensity decay: 1.0%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.062	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.184	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0873P)^2] where P = (Fo^2 + 2Fc^2)/3
8016 reflections	(Δ/σ)max = 0.014
610 parameters	Δρmax = 0.33 e Å^−3
232 restraints	Δρmin = −0.31 e Å^−3

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)
C1	0.6350 (5)	0.5684 (3)	0.1183 (2)	0.0524 (9)
C2	0.6594 (6)	0.5838 (3)	0.1840 (2)	0.0719 (12)
H2	0.5884	0.6281	0.2093	0.086*
C3	0.7901 (7)	0.5335 (4)	0.2130 (3)	0.0865 (15)
H3	0.8069	0.5461	0.2568	0.104*
C4	0.8933 (6)	0.4664 (4)	0.1784 (3)	0.0847 (15)
H4	0.9778	0.4321	0.1995	0.102*
C5	0.8733 (5)	0.4487 (3)	0.1114 (3)	0.0669 (12)
C6	0.9762 (6)	0.3821 (3)	0.0710 (4)	0.0863 (16)
H6	1.0628	0.3454	0.0894	0.104*
C7	0.9494 (6)	0.3715 (3)	0.0058 (4)	0.0859 (15)
H7	1.0172	0.3278	−0.0212	0.103*
C8	0.8183 (5)	0.4268 (3)	−0.0205 (3)	0.0712 (13)
H8	0.8029	0.4192	−0.0660	0.085*
C9	0.7431 (5)	0.5004 (3)	0.0802 (2)	0.0532 (10)
C10	0.5877 (4)	0.7856 (2)	0.0071 (2)	0.0469 (9)
C11	0.6871 (5)	0.8394 (3)	0.0246 (2)	0.0601 (11)
C12	0.7872 (5)	0.8824 (3)	−0.0332 (3)	0.0743 (13)
H12	0.8541	0.9175	−0.0225	0.089*
C13	0.7945 (6)	0.8769 (3)	−0.1058 (3)	0.0750 (14)
C14	0.6989 (5)	0.8225 (3)	−0.1206 (2)	0.0631 (11)
H14	0.7028	0.8179	−0.1693	0.076*
C15	0.5955 (5)	0.7736 (2)	−0.0662 (2)	0.0517 (9)
C16	0.6918 (6)	0.8584 (4)	0.1005 (3)	0.0795 (14)
H16	0.6248	0.8180	0.1366	0.095*
C17	0.8513 (9)	0.8316 (6)	0.1199 (4)	0.176 (4)
H17A	0.9203	0.8695	0.0850	0.211*
H17B	0.8888	0.7640	0.1187	0.211*
H17C	0.8470	0.8442	0.1683	0.211*
C18	0.6265 (10)	0.9618 (4)	0.1072 (3)	0.144 (3)
H18A	0.5220	0.9768	0.0975	0.173*
H18B	0.6894	1.0034	0.0723	0.173*
H18C	0.6260	0.9714	0.1560	0.173*
C19A	0.9206 (17)	0.9311 (9)	−0.1584 (7)	0.104 (4)	0.60
H19A	0.9931	0.9242	−0.1246	0.125*	0.60
C19B	0.883 (2)	0.9246 (13)	−0.1808 (9)	0.101 (4)	0.40
H19B	0.9615	0.9371	−0.1564	0.121*	0.40
C20A	0.8864 (19)	1.0308 (9)	−0.1733 (8)	0.117 (4)	0.60
H20A	0.9490	1.0543	−0.2190	0.141*	0.60
H20B	0.9080	1.0571	−0.1345	0.141*	0.60
H20C	0.7784	1.0504	−0.1769	0.141*	0.60
C20B	0.831 (3)	1.0184 (15)	−0.1968 (13)	0.131 (7)	0.40
H20D	0.8489	1.0508	−0.1605	0.157*	0.40
H20E	0.7210	1.0285	−0.1972	0.157*	0.40
H20F	0.8840	1.0441	−0.2444	0.157*	0.40
C21A	1.018 (2)	0.8800 (11)	−0.2111 (11)	0.124 (5)	0.60
H21A	0.9610	0.8391	−0.2255	0.149*	0.60
H21B	1.1048	0.8409	−0.1906	0.149*	0.60
H21C	1.0552	0.9250	−0.2533	0.149*	0.60
C21B	0.997 (3)	0.8572 (18)	−0.2195 (16)	0.088 (4)	0.40
H21D	0.9455	0.8228	−0.2432	0.106*	0.40
H21E	1.0532	0.8118	−0.1852	0.106*	0.40
H21F	1.0679	0.8919	−0.2558	0.106*	0.40
C22	0.5008 (5)	0.7144 (3)	−0.0924 (2)	0.0559 (10)
H22	0.4503	0.6739	−0.0490	0.067*
C23	0.3747 (6)	0.7795 (4)	−0.1303 (3)	0.0918 (16)
H23A	0.4212	0.8212	−0.1723	0.110*
H23B	0.3066	0.8181	−0.0968	0.110*
H23C	0.3163	0.7406	−0.1460	0.110*
C24	0.6035 (6)	0.6470 (3)	−0.1433 (2)	0.0747 (13)
H24A	0.6799	0.6038	−0.1179	0.090*
H24B	0.6548	0.6850	−0.1862	0.090*
H24C	0.5401	0.6100	−0.1578	0.090*
N1	0.5015 (4)	0.6142 (2)	0.08743 (18)	0.0533 (8)
H1N	0.495 (5)	0.597 (3)	0.048 (2)	0.064*
N2	0.7155 (4)	0.4887 (2)	0.01444 (18)	0.0545 (8)
O1	0.3031 (3)	0.74917 (19)	0.04556 (16)	0.0670 (8)
O2	0.4323 (4)	0.7604 (2)	0.14451 (15)	0.0770 (9)
S1	0.44275 (12)	0.73255 (7)	0.07515 (5)	0.0543 (3)
C25	0.0462 (5)	0.3894 (3)	0.3808 (2)	0.0558 (10)
C26	−0.0581 (5)	0.3682 (4)	0.4433 (2)	0.0737 (13)
H26	−0.0635	0.3040	0.4649	0.088*
C27	−0.1579 (6)	0.4441 (5)	0.4753 (3)	0.0879 (16)
H27	−0.2290	0.4293	0.5180	0.106*
C28	−0.1524 (6)	0.5378 (5)	0.4451 (3)	0.0906 (16)
H28	−0.2195	0.5866	0.4673	0.109*
C29	−0.0473 (5)	0.5624 (4)	0.3812 (3)	0.0712 (12)
C30	−0.0311 (7)	0.6579 (4)	0.3470 (4)	0.0982 (18)
H30	−0.0933	0.7101	0.3669	0.118*
C31	0.0759 (8)	0.6736 (4)	0.2847 (4)	0.1029 (19)
H31	0.0867	0.7364	0.2615	0.124*
C32	0.1689 (7)	0.5949 (4)	0.2560 (3)	0.0859 (15)
H32	0.2414	0.6072	0.2133	0.103*
C33	0.0530 (5)	0.4871 (3)	0.3485 (2)	0.0576 (10)
C34	0.4329 (5)	0.2595 (3)	0.4333 (2)	0.0517 (9)
C35	0.3114 (4)	0.2045 (2)	0.44700 (19)	0.0465 (9)
C36	0.2748 (5)	0.1455 (3)	0.5167 (2)	0.0519 (9)
C37	0.3548 (5)	0.1518 (3)	0.5706 (2)	0.0626 (11)
H37	0.3296	0.1155	0.6171	0.075*
C38	0.4685 (5)	0.2076 (3)	0.5603 (2)	0.0649 (11)
C39	0.5055 (5)	0.2601 (3)	0.4907 (2)	0.0611 (11)
H39	0.5832	0.2977	0.4821	0.073*
C40	0.4955 (5)	0.3177 (3)	0.3593 (2)	0.0605 (11)
H40	0.4309	0.3149	0.3240	0.073*
C41	0.4872 (6)	0.4237 (3)	0.3638 (3)	0.0832 (14)
H41A	0.5487	0.4281	0.3987	0.100*
H41B	0.3811	0.4520	0.3793	0.100*
H41C	0.5267	0.4580	0.3164	0.100*
C42	0.6632 (6)	0.2729 (4)	0.3306 (3)	0.0918 (16)
H42A	0.6666	0.2069	0.3261	0.110*
H42B	0.7287	0.2749	0.3644	0.110*
H42C	0.6994	0.3091	0.2834	0.110*
C43A	0.552 (2)	0.2142 (9)	0.6211 (7)	0.099 (3)	0.60
H43A	0.6519	0.2200	0.5883	0.118*	0.60
C43B	0.566 (3)	0.2054 (15)	0.6176 (10)	0.108 (4)	0.40
H43B	0.6769	0.2080	0.6016	0.130*	0.40
C44A	0.5270 (14)	0.3128 (7)	0.6379 (6)	0.107 (3)	0.60
H44A	0.5850	0.3130	0.6753	0.129*	0.60
H44B	0.4183	0.3331	0.6551	0.129*	0.60
H44C	0.5616	0.3565	0.5943	0.129*	0.60
C44B	0.475 (3)	0.2672 (15)	0.6690 (10)	0.133 (5)	0.40
H44D	0.4683	0.3338	0.6454	0.159*	0.40
H44E	0.5235	0.2573	0.7112	0.159*	0.40
H44F	0.3717	0.2513	0.6842	0.159*	0.40
C45A	0.6095 (17)	0.1179 (9)	0.6627 (7)	0.143 (4)	0.60
H45A	0.6690	0.0769	0.6288	0.171*	0.60
H45B	0.5226	0.0889	0.6910	0.171*	0.60
H45C	0.6739	0.1258	0.6950	0.171*	0.60
C45B	0.513 (3)	0.1483 (15)	0.6909 (9)	0.129 (4)	0.40
H45D	0.5485	0.0805	0.6900	0.155*	0.40
H45E	0.4010	0.1604	0.7022	0.155*	0.40
H45F	0.5540	0.1673	0.7276	0.155*	0.40
C46A	0.1725 (18)	0.0665 (9)	0.5388 (12)	0.069 (3)	0.50
H46A	0.1092	0.0673	0.5020	0.082*	0.50
C46B	0.1608 (17)	0.0754 (9)	0.5324 (11)	0.064 (3)	0.50
H46B	0.1156	0.0975	0.4876	0.077*	0.50
C47A	0.0809 (17)	0.0605 (9)	0.6157 (7)	0.103 (4)	0.50
H47A	0.0018	0.1169	0.6186	0.123*	0.50
H47B	0.1492	0.0574	0.6495	0.123*	0.50
H47C	0.0331	0.0035	0.6282	0.123*	0.50
C47B	0.0193 (13)	0.0998 (9)	0.5861 (7)	0.092 (3)	0.50
H47D	−0.0439	0.1571	0.5649	0.110*	0.50
H47E	0.0478	0.1112	0.6294	0.110*	0.50
H47F	−0.0382	0.0470	0.5989	0.110*	0.50
C48A	0.2505 (14)	−0.0332 (7)	0.5672 (6)	0.086 (3)	0.50
H48A	0.3260	−0.0286	0.5953	0.104*	0.50
H48B	0.3015	−0.0654	0.5266	0.104*	0.50
H48C	0.1741	−0.0694	0.5980	0.104*	0.50
C48B	0.2501 (16)	−0.0172 (8)	0.5150 (7)	0.100 (3)	0.50
H48D	0.1826	−0.0647	0.5262	0.120*	0.50
H48E	0.3316	−0.0383	0.5437	0.120*	0.50
H48F	0.2948	−0.0094	0.4636	0.120*	0.50
N3	0.1505 (4)	0.3211 (2)	0.34277 (18)	0.0609 (9)
H3N	0.209 (4)	0.350 (3)	0.3065 (15)	0.073*
N4	0.1602 (4)	0.5040 (3)	0.28577 (19)	0.0671 (9)
O3	0.0764 (4)	0.1639 (2)	0.40115 (17)	0.0913 (11)
O4	0.3225 (4)	0.1740 (2)	0.31366 (15)	0.0783 (9)
S2	0.21175 (14)	0.20755 (7)	0.37358 (6)	0.0610 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.057 (3)	0.052 (2)	0.048 (2)	−0.0167 (19)	−0.0110 (19)	0.0014 (17)
C2	0.086 (3)	0.073 (3)	0.058 (3)	−0.016 (3)	−0.019 (3)	−0.004 (2)
C3	0.098 (4)	0.105 (4)	0.062 (3)	−0.028 (3)	−0.032 (3)	0.004 (3)
C4	0.075 (4)	0.090 (4)	0.092 (4)	−0.027 (3)	−0.045 (3)	0.021 (3)
C5	0.056 (3)	0.056 (3)	0.087 (3)	−0.021 (2)	−0.018 (3)	0.009 (2)
C6	0.060 (3)	0.056 (3)	0.139 (5)	−0.010 (2)	−0.032 (3)	0.005 (3)
C7	0.055 (3)	0.064 (3)	0.139 (5)	−0.008 (2)	−0.007 (3)	−0.032 (3)
C8	0.059 (3)	0.062 (3)	0.099 (3)	−0.014 (2)	−0.006 (3)	−0.032 (2)
C9	0.051 (2)	0.045 (2)	0.062 (2)	−0.0165 (18)	−0.013 (2)	0.0047 (18)
C10	0.049 (2)	0.0353 (18)	0.056 (2)	−0.0039 (16)	−0.0079 (18)	−0.0105 (16)
C11	0.057 (3)	0.049 (2)	0.075 (3)	−0.005 (2)	−0.012 (2)	−0.018 (2)
C12	0.063 (3)	0.058 (3)	0.108 (4)	−0.022 (2)	0.002 (3)	−0.033 (3)
C13	0.079 (3)	0.047 (2)	0.091 (3)	−0.022 (2)	0.022 (3)	−0.020 (2)
C14	0.075 (3)	0.048 (2)	0.057 (2)	−0.010 (2)	0.006 (2)	−0.0086 (18)
C15	0.057 (3)	0.042 (2)	0.054 (2)	−0.0086 (18)	−0.0077 (19)	−0.0058 (17)
C16	0.084 (4)	0.081 (3)	0.087 (3)	−0.029 (3)	−0.020 (3)	−0.027 (3)
C17	0.150 (7)	0.237 (10)	0.183 (8)	0.021 (6)	−0.091 (6)	−0.119 (7)
C18	0.212 (8)	0.109 (5)	0.109 (5)	0.022 (5)	−0.023 (5)	−0.067 (4)
C19A	0.133 (8)	0.077 (4)	0.104 (7)	−0.059 (5)	0.030 (6)	−0.030 (5)
C19B	0.119 (8)	0.068 (5)	0.118 (8)	−0.071 (5)	0.046 (7)	−0.034 (5)
C20A	0.153 (10)	0.078 (4)	0.122 (8)	−0.059 (5)	0.011 (7)	−0.017 (5)
C20B	0.124 (12)	0.099 (7)	0.126 (11)	−0.026 (8)	0.044 (10)	0.021 (9)
C21A	0.110 (8)	0.097 (7)	0.130 (9)	−0.026 (7)	0.051 (7)	−0.006 (6)
C21B	0.090 (8)	0.102 (8)	0.086 (8)	−0.065 (6)	0.024 (6)	−0.040 (6)
C22	0.064 (3)	0.054 (2)	0.051 (2)	−0.011 (2)	−0.014 (2)	−0.0064 (18)
C23	0.098 (4)	0.088 (4)	0.100 (4)	−0.016 (3)	−0.046 (3)	−0.010 (3)
C24	0.104 (4)	0.067 (3)	0.059 (3)	−0.027 (3)	−0.012 (3)	−0.014 (2)
N1	0.061 (2)	0.0504 (19)	0.0504 (19)	−0.0107 (16)	−0.0109 (17)	−0.0098 (15)
N2	0.050 (2)	0.0460 (18)	0.068 (2)	−0.0116 (15)	−0.0064 (17)	−0.0114 (15)
O1	0.0439 (16)	0.0647 (18)	0.088 (2)	0.0001 (13)	−0.0097 (15)	−0.0156 (15)
O2	0.092 (2)	0.080 (2)	0.0608 (18)	−0.0193 (17)	0.0079 (16)	−0.0329 (15)
S1	0.0537 (6)	0.0495 (5)	0.0568 (6)	−0.0066 (5)	0.0015 (5)	−0.0164 (4)
C25	0.049 (2)	0.072 (3)	0.047 (2)	−0.005 (2)	−0.0137 (19)	−0.011 (2)
C26	0.064 (3)	0.096 (4)	0.059 (3)	−0.016 (3)	−0.010 (2)	−0.006 (2)
C27	0.062 (3)	0.137 (5)	0.066 (3)	−0.017 (3)	0.000 (3)	−0.031 (3)
C28	0.066 (3)	0.121 (5)	0.091 (4)	0.005 (3)	−0.015 (3)	−0.049 (4)
C29	0.062 (3)	0.085 (3)	0.074 (3)	0.001 (3)	−0.028 (3)	−0.027 (3)
C30	0.103 (5)	0.073 (4)	0.127 (5)	0.003 (3)	−0.038 (4)	−0.036 (4)
C31	0.121 (5)	0.064 (3)	0.128 (5)	−0.012 (3)	−0.048 (4)	−0.004 (3)
C32	0.103 (4)	0.068 (3)	0.084 (3)	−0.019 (3)	−0.024 (3)	0.005 (3)
C33	0.052 (3)	0.070 (3)	0.055 (2)	−0.006 (2)	−0.023 (2)	−0.012 (2)
C34	0.056 (2)	0.049 (2)	0.050 (2)	−0.0090 (18)	−0.0082 (19)	−0.0100 (17)
C35	0.053 (2)	0.0406 (19)	0.0429 (19)	−0.0056 (17)	−0.0061 (17)	−0.0062 (15)
C36	0.057 (2)	0.046 (2)	0.049 (2)	−0.0074 (18)	−0.0057 (19)	−0.0055 (17)
C37	0.075 (3)	0.059 (3)	0.048 (2)	−0.004 (2)	−0.014 (2)	−0.0019 (19)
C38	0.077 (3)	0.064 (3)	0.058 (3)	−0.002 (2)	−0.027 (2)	−0.014 (2)
C39	0.068 (3)	0.058 (2)	0.062 (3)	−0.012 (2)	−0.018 (2)	−0.011 (2)
C40	0.063 (3)	0.070 (3)	0.047 (2)	−0.020 (2)	−0.006 (2)	−0.0023 (19)
C41	0.099 (4)	0.070 (3)	0.078 (3)	−0.029 (3)	−0.019 (3)	0.011 (2)
C42	0.074 (3)	0.108 (4)	0.081 (3)	−0.016 (3)	0.010 (3)	−0.011 (3)
C43A	0.130 (6)	0.110 (5)	0.071 (5)	−0.012 (5)	−0.053 (5)	−0.022 (4)
C43B	0.140 (7)	0.117 (7)	0.080 (6)	−0.014 (6)	−0.053 (6)	−0.017 (5)
C44A	0.149 (8)	0.123 (6)	0.077 (6)	−0.056 (6)	−0.034 (6)	−0.033 (5)
C44B	0.157 (10)	0.150 (8)	0.096 (9)	0.005 (9)	−0.054 (8)	−0.032 (7)
C45A	0.160 (10)	0.141 (6)	0.129 (9)	0.007 (7)	−0.083 (7)	−0.001 (6)
C45B	0.165 (11)	0.150 (8)	0.084 (7)	−0.023 (9)	−0.062 (8)	−0.005 (7)
C46A	0.078 (5)	0.061 (5)	0.063 (5)	−0.024 (5)	−0.009 (5)	0.004 (4)
C46B	0.077 (5)	0.057 (4)	0.053 (5)	−0.018 (4)	−0.011 (4)	0.009 (4)
C47A	0.116 (9)	0.092 (7)	0.090 (7)	−0.045 (6)	0.023 (6)	−0.010 (6)
C47B	0.068 (6)	0.084 (7)	0.102 (8)	−0.016 (5)	0.005 (5)	0.013 (5)
C48A	0.100 (6)	0.056 (5)	0.091 (7)	−0.026 (4)	−0.001 (6)	0.010 (5)
C48B	0.118 (7)	0.057 (5)	0.121 (8)	−0.026 (5)	−0.001 (7)	−0.017 (6)
N3	0.067 (2)	0.058 (2)	0.053 (2)	−0.0106 (18)	−0.0096 (18)	0.0015 (16)
N4	0.071 (2)	0.071 (2)	0.057 (2)	−0.011 (2)	−0.0162 (19)	−0.0027 (18)
O3	0.109 (3)	0.096 (2)	0.086 (2)	−0.058 (2)	−0.044 (2)	0.0155 (18)
O4	0.120 (3)	0.0643 (18)	0.0507 (16)	−0.0041 (18)	−0.0130 (17)	−0.0236 (14)
S2	0.0819 (8)	0.0561 (6)	0.0520 (6)	−0.0217 (6)	−0.0208 (5)	−0.0060 (5)

Geometric parameters (Å, º)

C1—C2	1.372 (5)	C27—C28	1.349 (7)
C1—N1	1.416 (5)	C27—H27	0.9300
C1—C9	1.417 (5)	C28—C29	1.392 (7)
C2—C3	1.394 (7)	C28—H28	0.9300
C2—H2	0.9300	C29—C30	1.407 (7)
C3—C4	1.356 (7)	C29—C33	1.412 (6)
C3—H3	0.9300	C30—C31	1.359 (8)
C4—C5	1.395 (7)	C30—H30	0.9300
C4—H4	0.9300	C31—C32	1.390 (7)
C5—C6	1.408 (7)	C31—H31	0.9300
C5—C9	1.415 (6)	C32—N4	1.315 (5)
C6—C7	1.346 (7)	C32—H32	0.9300
C6—H6	0.9300	C33—N4	1.368 (5)
C7—C8	1.395 (7)	C34—C39	1.377 (5)
C7—H7	0.9300	C34—C35	1.416 (5)
C8—N2	1.310 (5)	C34—C40	1.528 (5)
C8—H8	0.9300	C35—C36	1.420 (5)
C9—N2	1.366 (5)	C35—S2	1.788 (4)
C10—C11	1.413 (5)	C36—C37	1.389 (5)
C10—C15	1.417 (5)	C36—C46B	1.514 (12)
C10—S1	1.785 (4)	C36—C46A	1.532 (11)
C11—C12	1.378 (6)	C37—C38	1.373 (6)
C11—C16	1.525 (6)	C37—H37	0.9300
C12—C13	1.376 (6)	C38—C39	1.382 (6)
C12—H12	0.9300	C38—C43B	1.515 (15)
C13—C14	1.368 (6)	C38—C43A	1.523 (10)
C13—C19A	1.554 (10)	C39—H39	0.9300
C13—C19B	1.561 (13)	C40—C41	1.524 (6)
C14—C15	1.399 (5)	C40—C42	1.534 (6)
C14—H14	0.9300	C40—H40	0.9800
C15—C22	1.523 (5)	C41—H41A	0.9600
C16—C18	1.495 (7)	C41—H41B	0.9600
C16—C17	1.499 (8)	C41—H41C	0.9600
C16—H16	0.9800	C42—H42A	0.9600
C17—H17A	0.9600	C42—H42B	0.9600
C17—H17B	0.9600	C42—H42C	0.9600
C17—H17C	0.9600	C43A—C44A	1.472 (12)
C18—H18A	0.9600	C43A—C45A	1.486 (13)
C18—H18B	0.9600	C43A—H43A	0.9800
C18—H18C	0.9600	C43B—C44B	1.454 (17)
C19A—C20A	1.377 (11)	C43B—C45B	1.488 (18)
C19A—C21A	1.399 (11)	C43B—H43B	0.9800
C19A—H19A	0.9800	C44A—H44A	0.9600
C19B—C20B	1.322 (14)	C44A—H44B	0.9600
C19B—C21B	1.441 (14)	C44A—H44C	0.9600
C19B—H19B	0.9800	C44B—H44D	0.9600
C20A—H20A	0.9600	C44B—H44E	0.9600
C20A—H20B	0.9600	C44B—H44F	0.9600
C20A—H20C	0.9600	C45A—H45A	0.9600
C20B—H20D	0.9600	C45A—H45B	0.9600
C20B—H20E	0.9600	C45A—H45C	0.9600
C20B—H20F	0.9600	C45B—H45D	0.9600
C21A—H21A	0.9600	C45B—H45E	0.9600
C21A—H21B	0.9600	C45B—H45F	0.9600
C21A—H21C	0.9600	C46A—C48A	1.497 (14)
C21B—H21D	0.9600	C46A—C47A	1.504 (14)
C21B—H21E	0.9600	C46A—H46A	0.9800
C21B—H21F	0.9600	C46B—C48B	1.462 (12)
C22—C23	1.511 (6)	C46B—C47B	1.472 (12)
C22—C24	1.532 (5)	C46B—H46B	0.9800
C22—H22	0.9800	C47A—H47A	0.9600
C23—H23A	0.9600	C47A—H47B	0.9600
C23—H23B	0.9600	C47A—H47C	0.9600
C23—H23C	0.9600	C47B—H47D	0.9600
C24—H24A	0.9600	C47B—H47E	0.9600
C24—H24B	0.9600	C47B—H47F	0.9600
C24—H24C	0.9600	C48A—H48A	0.9600
N1—S1	1.650 (3)	C48A—H48B	0.9600
N1—H1N	0.85 (4)	C48A—H48C	0.9600
O1—S1	1.428 (3)	C48B—H48D	0.9600
O2—S1	1.426 (3)	C48B—H48E	0.9600
C25—C26	1.361 (6)	C48B—H48F	0.9600
C25—N3	1.406 (5)	N3—S2	1.629 (3)
C25—C33	1.412 (5)	N3—H3N	0.854 (10)
C26—C27	1.409 (7)	O3—S2	1.422 (3)
C26—H26	0.9300	O4—S2	1.431 (3)
C2—C1—N1	123.1 (4)	C29—C28—H28	119.6
C2—C1—C9	119.6 (4)	C28—C29—C30	124.6 (5)
N1—C1—C9	117.2 (3)	C28—C29—C33	118.6 (5)
C1—C2—C3	120.4 (5)	C30—C29—C33	116.9 (5)
C1—C2—H2	119.8	C31—C30—C29	119.6 (5)
C3—C2—H2	119.8	C31—C30—H30	120.2
C4—C3—C2	121.1 (5)	C29—C30—H30	120.2
C4—C3—H3	119.5	C30—C31—C32	119.5 (5)
C2—C3—H3	119.5	C30—C31—H31	120.2
C3—C4—C5	120.4 (5)	C32—C31—H31	120.2
C3—C4—H4	119.8	N4—C32—C31	123.7 (5)
C5—C4—H4	119.8	N4—C32—H32	118.2
C4—C5—C6	124.2 (5)	C31—C32—H32	118.2
C4—C5—C9	119.4 (5)	N4—C33—C25	117.2 (4)
C6—C5—C9	116.4 (5)	N4—C33—C29	122.8 (4)
C7—C6—C5	120.1 (5)	C25—C33—C29	120.0 (4)
C7—C6—H6	120.0	C39—C34—C35	118.3 (4)
C5—C6—H6	120.0	C39—C34—C40	115.8 (4)
C6—C7—C8	119.0 (5)	C35—C34—C40	125.9 (3)
C6—C7—H7	120.5	C34—C35—C36	120.3 (3)
C8—C7—H7	120.5	C34—C35—S2	118.4 (3)
N2—C8—C7	124.6 (5)	C36—C35—S2	121.3 (3)
N2—C8—H8	117.7	C37—C36—C35	116.4 (4)
C7—C8—H8	117.7	C37—C36—C46B	120.2 (9)
N2—C9—C5	123.3 (4)	C35—C36—C46B	123.3 (9)
N2—C9—C1	117.6 (4)	C37—C36—C46A	114.2 (10)
C5—C9—C1	119.1 (4)	C35—C36—C46A	128.9 (10)
C11—C10—C15	121.2 (3)	C46B—C36—C46A	7.0 (16)
C11—C10—S1	122.2 (3)	C38—C37—C36	124.8 (4)
C15—C10—S1	116.7 (3)	C38—C37—H37	117.6
C12—C11—C10	116.9 (4)	C36—C37—H37	117.6
C12—C11—C16	116.0 (4)	C37—C38—C39	116.8 (4)
C10—C11—C16	127.0 (4)	C37—C38—C43B	123.8 (10)
C13—C12—C11	124.3 (4)	C39—C38—C43B	119.1 (11)
C13—C12—H12	117.9	C37—C38—C43A	123.4 (8)
C11—C12—H12	117.9	C39—C38—C43A	119.9 (8)
C14—C13—C12	117.3 (4)	C43B—C38—C43A	6.4 (14)
C14—C13—C19A	130.0 (6)	C34—C39—C38	123.2 (4)
C12—C13—C19A	112.6 (6)	C34—C39—H39	118.4
C14—C13—C19B	107.7 (8)	C38—C39—H39	118.4
C12—C13—C19B	134.9 (8)	C41—C40—C34	111.8 (3)
C19A—C13—C19B	23.1 (11)	C41—C40—C42	110.1 (4)
C13—C14—C15	123.5 (4)	C34—C40—C42	110.6 (4)
C13—C14—H14	118.3	C41—C40—H40	108.1
C15—C14—H14	118.3	C34—C40—H40	108.1
C14—C15—C10	116.8 (3)	C42—C40—H40	108.1
C14—C15—C22	116.4 (3)	C40—C41—H41A	109.5
C10—C15—C22	126.8 (3)	C40—C41—H41B	109.5
C18—C16—C17	110.4 (5)	H41A—C41—H41B	109.5
C18—C16—C11	110.8 (4)	C40—C41—H41C	109.5
C17—C16—C11	113.1 (5)	H41A—C41—H41C	109.5
C18—C16—H16	107.4	H41B—C41—H41C	109.5
C17—C16—H16	107.4	C40—C42—H42A	109.5
C11—C16—H16	107.4	C40—C42—H42B	109.5
C16—C17—H17A	109.5	H42A—C42—H42B	109.5
C16—C17—H17B	109.5	C40—C42—H42C	109.5
H17A—C17—H17B	109.5	H42A—C42—H42C	109.5
C16—C17—H17C	109.5	H42B—C42—H42C	109.5
H17A—C17—H17C	109.5	C44A—C43A—C45A	131.9 (10)
H17B—C17—H17C	109.5	C44A—C43A—C38	113.1 (9)
C16—C18—H18A	109.5	C45A—C43A—C38	113.1 (10)
C16—C18—H18B	109.5	C44A—C43A—H43A	94.5
H18A—C18—H18B	109.5	C45A—C43A—H43A	94.4
C16—C18—H18C	109.5	C38—C43A—H43A	94.5
H18A—C18—H18C	109.5	C44B—C43B—C45B	68.0 (15)
H18B—C18—H18C	109.5	C44B—C43B—C38	107.5 (17)
C20A—C19A—C21A	120.2 (12)	C45B—C43B—C38	114.2 (18)
C20A—C19A—C13	117.2 (10)	C44B—C43B—H43B	118.8
C21A—C19A—C13	115.6 (10)	C45B—C43B—H43B	118.8
C20A—C19A—H19A	98.9	C38—C43B—H43B	118.8
C21A—C19A—H19A	98.9	C43A—C44A—H44A	109.5
C13—C19A—H19A	98.9	C43A—C44A—H44B	109.5
C20B—C19B—C21B	133.6 (17)	H44A—C44A—H44B	109.5
C20B—C19B—C13	112.2 (14)	C43A—C44A—H44C	109.5
C21B—C19B—C13	114.1 (16)	H44A—C44A—H44C	109.5
C20B—C19B—H19B	91.0	H44B—C44A—H44C	109.5
C21B—C19B—H19B	91.0	C43B—C44B—H44D	109.5
C13—C19B—H19B	91.0	C43B—C44B—H44E	109.5
C19A—C20A—H20A	109.5	H44D—C44B—H44E	109.5
C19A—C20A—H20B	109.5	C43B—C44B—H44F	109.5
H20A—C20A—H20B	109.5	H44D—C44B—H44F	109.5
C19A—C20A—H20C	109.5	H44E—C44B—H44F	109.5
H20A—C20A—H20C	109.5	C43A—C45A—H45A	109.5
H20B—C20A—H20C	109.5	C43A—C45A—H45B	109.5
C19B—C20B—H20D	109.5	H45A—C45A—H45B	109.5
C19B—C20B—H20E	109.5	C43A—C45A—H45C	109.5
H20D—C20B—H20E	109.5	H45A—C45A—H45C	109.5
C19B—C20B—H20F	109.5	H45B—C45A—H45C	109.5
H20D—C20B—H20F	109.5	C43B—C45B—H45D	109.5
H20E—C20B—H20F	109.5	C43B—C45B—H45E	109.5
C19A—C21A—H21A	109.5	H45D—C45B—H45E	109.5
C19A—C21A—H21B	109.5	C43B—C45B—H45F	109.5
H21A—C21A—H21B	109.5	H45D—C45B—H45F	109.5
C19A—C21A—H21C	109.5	H45E—C45B—H45F	109.5
H21A—C21A—H21C	109.5	C48A—C46A—C47A	83.9 (12)
H21B—C21A—H21C	109.5	C48A—C46A—C36	116.2 (12)
C19B—C21B—H21D	109.5	C47A—C46A—C36	114.4 (13)
C19B—C21B—H21E	109.5	C48A—C46A—H46A	113.1
H21D—C21B—H21E	109.5	C47A—C46A—H46A	113.1
C19B—C21B—H21F	109.5	C36—C46A—H46A	113.1
H21D—C21B—H21F	109.5	C48B—C46B—C47B	132.3 (11)
H21E—C21B—H21F	109.5	C48B—C46B—C36	106.8 (9)
C23—C22—C15	111.0 (3)	C47B—C46B—C36	114.7 (11)
C23—C22—C24	110.1 (4)	C48B—C46B—H46B	98.2
C15—C22—C24	111.9 (3)	C47B—C46B—H46B	98.2
C23—C22—H22	107.9	C36—C46B—H46B	98.2
C15—C22—H22	107.9	C46A—C47A—H47A	109.5
C24—C22—H22	107.9	C46A—C47A—H47B	109.5
C22—C23—H23A	109.5	H47A—C47A—H47B	109.5
C22—C23—H23B	109.5	C46A—C47A—H47C	109.5
H23A—C23—H23B	109.5	H47A—C47A—H47C	109.5
C22—C23—H23C	109.5	H47B—C47A—H47C	109.5
H23A—C23—H23C	109.5	C46B—C47B—H47D	109.5
H23B—C23—H23C	109.5	C46B—C47B—H47E	109.5
C22—C24—H24A	109.5	H47D—C47B—H47E	109.5
C22—C24—H24B	109.5	C46B—C47B—H47F	109.5
H24A—C24—H24B	109.5	H47D—C47B—H47F	109.5
C22—C24—H24C	109.5	H47E—C47B—H47F	109.5
H24A—C24—H24C	109.5	C46A—C48A—H48A	109.5
H24B—C24—H24C	109.5	C46A—C48A—H48B	109.5
C1—N1—S1	123.0 (3)	H48A—C48A—H48B	109.5
C1—N1—H1N	116 (3)	C46A—C48A—H48C	109.5
S1—N1—H1N	105 (3)	H48A—C48A—H48C	109.5
C8—N2—C9	116.5 (4)	H48B—C48A—H48C	109.5
O2—S1—O1	117.59 (19)	C46B—C48B—H48D	109.5
O2—S1—N1	105.92 (18)	C46B—C48B—H48E	109.5
O1—S1—N1	105.90 (17)	H48D—C48B—H48E	109.5
O2—S1—C10	111.36 (18)	C46B—C48B—H48F	109.5
O1—S1—C10	108.47 (18)	H48D—C48B—H48F	109.5
N1—S1—C10	106.95 (17)	H48E—C48B—H48F	109.5
C26—C25—N3	125.5 (4)	C25—N3—S2	128.2 (3)
C26—C25—C33	119.8 (4)	C25—N3—H3N	110 (3)
N3—C25—C33	114.8 (4)	S2—N3—H3N	117 (3)
C25—C26—C27	119.6 (5)	C32—N4—C33	117.5 (4)
C25—C26—H26	120.2	O3—S2—O4	119.3 (2)
C27—C26—H26	120.2	O3—S2—N3	106.2 (2)
C28—C27—C26	121.3 (5)	O4—S2—N3	104.82 (18)
C28—C27—H27	119.3	O3—S2—C35	109.93 (18)
C26—C27—H27	119.3	O4—S2—C35	108.61 (19)
C27—C28—C29	120.7 (5)	N3—S2—C35	107.23 (17)
C27—C28—H28	119.6
N1—C1—C2—C3	177.3 (4)	C28—C29—C30—C31	179.8 (5)
C9—C1—C2—C3	0.5 (6)	C33—C29—C30—C31	1.0 (7)
C1—C2—C3—C4	−2.0 (7)	C29—C30—C31—C32	−0.6 (9)
C2—C3—C4—C5	2.2 (8)	C30—C31—C32—N4	0.0 (9)
C3—C4—C5—C6	178.6 (5)	C26—C25—C33—N4	179.9 (4)
C3—C4—C5—C9	−0.9 (7)	N3—C25—C33—N4	−1.2 (5)
C4—C5—C6—C7	−178.4 (4)	C26—C25—C33—C29	0.4 (6)
C9—C5—C6—C7	1.1 (6)	N3—C25—C33—C29	179.4 (4)
C5—C6—C7—C8	−0.4 (7)	C28—C29—C33—N4	−179.9 (4)
C6—C7—C8—N2	−1.1 (7)	C30—C29—C33—N4	−1.0 (6)
C4—C5—C9—N2	179.1 (4)	C28—C29—C33—C25	−0.5 (6)
C6—C5—C9—N2	−0.4 (6)	C30—C29—C33—C25	178.4 (4)
C4—C5—C9—C1	−0.6 (6)	C39—C34—C35—C36	−5.0 (5)
C6—C5—C9—C1	179.9 (4)	C40—C34—C35—C36	173.5 (4)
C2—C1—C9—N2	−178.9 (3)	C39—C34—C35—S2	177.5 (3)
N1—C1—C9—N2	4.1 (5)	C40—C34—C35—S2	−4.1 (5)
C2—C1—C9—C5	0.8 (5)	C34—C35—C36—C37	5.1 (5)
N1—C1—C9—C5	−176.2 (3)	S2—C35—C36—C37	−177.4 (3)
C15—C10—C11—C12	2.4 (6)	C34—C35—C36—C46B	−172.2 (7)
S1—C10—C11—C12	−175.7 (3)	S2—C35—C36—C46B	5.3 (8)
C15—C10—C11—C16	179.9 (4)	C34—C35—C36—C46A	−166.9 (7)
S1—C10—C11—C16	1.8 (6)	S2—C35—C36—C46A	10.5 (8)
C10—C11—C12—C13	0.7 (7)	C35—C36—C37—C38	−2.3 (6)
C16—C11—C12—C13	−177.1 (4)	C46B—C36—C37—C38	175.0 (7)
C11—C12—C13—C14	−2.0 (7)	C46A—C36—C37—C38	170.9 (7)
C11—C12—C13—C19A	−179.0 (7)	C36—C37—C38—C39	−0.7 (6)
C11—C12—C13—C19B	173.4 (12)	C36—C37—C38—C43B	−173.5 (11)
C12—C13—C14—C15	0.2 (7)	C36—C37—C38—C43A	178.8 (7)
C19A—C13—C14—C15	176.6 (8)	C35—C34—C39—C38	1.9 (6)
C19B—C13—C14—C15	−176.4 (9)	C40—C34—C39—C38	−176.8 (4)
C13—C14—C15—C10	2.6 (6)	C37—C38—C39—C34	0.9 (6)
C13—C14—C15—C22	−178.5 (4)	C43B—C38—C39—C34	174.1 (11)
C11—C10—C15—C14	−3.9 (5)	C43A—C38—C39—C34	−178.6 (7)
S1—C10—C15—C14	174.2 (3)	C39—C34—C40—C41	−57.8 (5)
C11—C10—C15—C22	177.3 (4)	C35—C34—C40—C41	123.7 (4)
S1—C10—C15—C22	−4.6 (5)	C39—C34—C40—C42	65.3 (5)
C12—C11—C16—C18	69.4 (6)	C35—C34—C40—C42	−113.2 (5)
C10—C11—C16—C18	−108.1 (6)	C37—C38—C43A—C44A	−118.1 (11)
C12—C11—C16—C17	−55.2 (6)	C39—C38—C43A—C44A	61.4 (15)
C10—C11—C16—C17	127.3 (6)	C43B—C38—C43A—C44A	147 (15)
C14—C13—C19A—C20A	107.4 (11)	C37—C38—C43A—C45A	48.4 (16)
C12—C13—C19A—C20A	−76.1 (12)	C39—C38—C43A—C45A	−132.1 (11)
C19B—C13—C19A—C20A	90 (3)	C43B—C38—C43A—C45A	−47 (13)
C14—C13—C19A—C21A	−43.5 (18)	C37—C38—C43B—C44B	−81.9 (17)
C12—C13—C19A—C21A	133.0 (13)	C39—C38—C43B—C44B	105.5 (17)
C19B—C13—C19A—C21A	−61 (3)	C43A—C38—C43B—C44B	7 (12)
C14—C13—C19B—C20B	106.7 (16)	C37—C38—C43B—C45B	−9 (2)
C12—C13—C19B—C20B	−69 (2)	C39—C38—C43B—C45B	178.7 (13)
C19A—C13—C19B—C20B	−87 (3)	C43A—C38—C43B—C45B	80 (14)
C14—C13—C19B—C21B	−70.1 (17)	C37—C36—C46A—C48A	−52.4 (15)
C12—C13—C19B—C21B	114.2 (15)	C35—C36—C46A—C48A	119.9 (15)
C19A—C13—C19B—C21B	96 (4)	C46B—C36—C46A—C48A	158 (11)
C14—C15—C22—C23	−73.4 (5)	C37—C36—C46A—C47A	43.0 (15)
C10—C15—C22—C23	105.4 (5)	C35—C36—C46A—C47A	−144.8 (12)
C14—C15—C22—C24	50.1 (5)	C46B—C36—C46A—C47A	−106 (9)
C10—C15—C22—C24	−131.1 (4)	C37—C36—C46B—C48B	−87.7 (14)
C2—C1—N1—S1	52.2 (5)	C35—C36—C46B—C48B	89.5 (15)
C9—C1—N1—S1	−130.9 (3)	C46A—C36—C46B—C48B	−55 (9)
C7—C8—N2—C9	1.7 (6)	C37—C36—C46B—C47B	68.2 (16)
C5—C9—N2—C8	−0.9 (5)	C35—C36—C46B—C47B	−114.6 (14)
C1—C9—N2—C8	178.8 (3)	C46A—C36—C46B—C47B	101 (10)
C1—N1—S1—O2	−52.4 (3)	C26—C25—N3—S2	−20.6 (6)
C1—N1—S1—O1	−178.0 (3)	C33—C25—N3—S2	160.5 (3)
C1—N1—S1—C10	66.5 (3)	C31—C32—N4—C33	0.0 (7)
C11—C10—S1—O2	6.0 (4)	C25—C33—N4—C32	−179.0 (4)
C15—C10—S1—O2	−172.1 (3)	C29—C33—N4—C32	0.5 (6)
C11—C10—S1—O1	136.9 (3)	C25—N3—S2—O3	56.3 (4)
C15—C10—S1—O1	−41.2 (3)	C25—N3—S2—O4	−176.5 (4)
C11—C10—S1—N1	−109.3 (3)	C25—N3—S2—C35	−61.2 (4)
C15—C10—S1—N1	72.6 (3)	C34—C35—S2—O3	−168.8 (3)
N3—C25—C26—C27	−179.0 (4)	C36—C35—S2—O3	13.6 (4)
C33—C25—C26—C27	−0.2 (6)	C34—C35—S2—O4	59.0 (3)
C25—C26—C27—C28	0.0 (7)	C36—C35—S2—O4	−118.6 (3)
C26—C27—C28—C29	0.0 (8)	C34—C35—S2—N3	−53.8 (3)
C27—C28—C29—C30	−178.5 (5)	C36—C35—S2—N3	128.7 (3)
C27—C28—C29—C33	0.3 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1n···N2	0.85 (4)	2.30 (4)	2.699 (5)	109 (3)
N3—H3n···N4	0.85 (1)	2.13 (4)	2.626 (5)	116 (3)