Crystal structure of 7′-(4-chloro­phen­yl)-2′′-(4-meth­oxy­phen­yl)-7′,7a',7′′,8′′-tetra­hydro-1′H,3′H,5′′H-di­spiro­[indoline-3,5′-pyrrolo­[1,2-c]thia­zole-6′,6′′-quinoline]-2,5′′-dione and an unknown solvent

The title compound crystallizes with two independent mol­ecules in the asymmetric unit. They differ essentially in the orientation of the 4-meth­oxy­phenyl ring with respect to the pyridine ring of the quinoline moiety.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.058
• wR factor = 0.171
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio
PLAT222_ALERT_3_C Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.5 Ratio
PLAT334_ALERT_2_C Small Aver. Benzene C-C Dist C51A     -C56A            1.37 Ang.
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00469 Ang.
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -6.867 Report
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         12 Report

Alert level G
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.003 Degree
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT606_ALERT_4_G VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4 Note
PLAT793_ALERT_4_G Model has Chirality at C1A         (Centro SPGR)          R Verify
PLAT793_ALERT_4_G Model has Chirality at C1B         (Centro SPGR)          S Verify
PLAT793_ALERT_4_G Model has Chirality at C2A         (Centro SPGR)          R Verify
PLAT793_ALERT_4_G Model has Chirality at C2B         (Centro SPGR)          S Verify
PLAT793_ALERT_4_G Model has Chirality at C3A         (Centro SPGR)          R Verify
PLAT793_ALERT_4_G Model has Chirality at C3B         (Centro SPGR)          S Verify
PLAT793_ALERT_4_G Model has Chirality at C4A         (Centro SPGR)          R Verify
PLAT793_ALERT_4_G Model has Chirality at C4B         (Centro SPGR)          S Verify
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE Suppressed           ! Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         81 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          6 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  17 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/6 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014/6 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF (Westrip, 2010).

7'-(4-Chlorophenyl)-2''-(4-methoxyphenyl)-7',7a',7'',8''-tetrahydro-1'H,3'H,5''H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',6''-quinoline]-2,5''-dione

Crystal data

C34H28ClN3O3S	Z = 4
Mr = 594.10	F(000) = 1240
Triclinic, P1	Dx = 1.273 Mg m^−3
a = 11.8222 (7) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.7535 (9) Å	Cell parameters from 12885 reflections
c = 19.5055 (12) Å	θ = 2.2–26.6°
α = 68.396 (3)°	µ = 0.23 mm^−1
β = 78.555 (3)°	T = 293 K
γ = 87.302 (3)°	Block, colourless
V = 3099.0 (3) Å^3	0.21 × 0.2 × 0.18 mm

Data collection

Bruker Kappa APEXII diffractometer	12885 independent reflections
Radiation source: fine-focus sealed tube	7510 reflections with I > 2σ(I)
Detector resolution: 0 pixels mm^-1	Rint = 0.072
ω and φ scans	θmax = 26.6°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −14→14
Tmin = 0.967, Tmax = 0.974	k = −18→18
78936 measured reflections	l = −24→24

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)] = 0.058	Hydrogen site location: difference Fourier map
wR(F^2) = 0.171	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ^2(Fo^2) + (0.067P)^2 + 2.7018P] where P = (Fo^2 + 2Fc^2)/3
12885 reflections	(Δ/σ)max = 0.001
765 parameters	Δρmax = 0.40 e Å^−3
0 restraints	Δρmin = −0.32 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1B	0.5260 (2)	−0.0249 (2)	0.35951 (16)	0.0323 (7)
H1B	0.5318	0.0323	0.3729	0.039*
C1A	0.3327 (2)	0.3432 (2)	0.36470 (16)	0.0308 (6)
H1A	0.3600	0.3148	0.3264	0.037*
C2B	0.4873 (3)	0.0134 (2)	0.28085 (16)	0.0321 (7)
C2A	0.2713 (2)	0.44096 (19)	0.32533 (15)	0.0284 (6)
C3B	0.3566 (2)	−0.0264 (2)	0.30098 (16)	0.0312 (6)
C3A	0.1371 (2)	0.4122 (2)	0.35761 (16)	0.0320 (7)
C4B	0.4242 (2)	−0.0873 (2)	0.41544 (16)	0.0341 (7)
H4B	0.4308	−0.1549	0.4179	0.041*
C4A	0.2363 (2)	0.2758 (2)	0.42160 (16)	0.0326 (7)
H4A	0.2214	0.2894	0.4681	0.039*
C5B	0.3932 (3)	−0.0848 (3)	0.49356 (17)	0.0428 (8)
H5A	0.4114	−0.0211	0.4932	0.051*
H5B	0.4345	−0.1337	0.5275	0.051*
C5A	0.2420 (3)	0.1669 (2)	0.43995 (19)	0.0426 (8)
H5A1	0.2781	0.1356	0.4831	0.051*
H5A2	0.2854	0.1527	0.3975	0.051*
C6B	0.2225 (3)	−0.0925 (2)	0.42665 (17)	0.0426 (8)
H6A	0.2145	−0.1544	0.4210	0.051*
H6B	0.1558	−0.0538	0.4139	0.051*
C6A	0.0382 (3)	0.2480 (2)	0.4275 (2)	0.0464 (8)
H6A1	−0.0193	0.2527	0.3972	0.056*
H6A2	0.0046	0.2678	0.4692	0.056*
C11B	0.6425 (3)	−0.0712 (2)	0.36006 (16)	0.0345 (7)
C11A	0.4363 (2)	0.3534 (2)	0.39620 (16)	0.0314 (6)
C12B	0.6578 (3)	−0.1687 (2)	0.37073 (19)	0.0439 (8)
H12B	0.5939	−0.2084	0.3787	0.053*
C12A	0.4272 (3)	0.3740 (2)	0.46068 (18)	0.0421 (8)
H12A	0.3546	0.3823	0.4862	0.050*
C13B	0.7665 (3)	−0.2084 (2)	0.36978 (19)	0.0474 (8)
H13B	0.7751	−0.2743	0.3776	0.057*
C13A	0.5241 (3)	0.3824 (2)	0.48810 (18)	0.0443 (8)
H13A	0.5167	0.3964	0.5315	0.053*
C14B	0.8603 (3)	−0.1508 (3)	0.35735 (18)	0.0471 (8)
C14A	0.6301 (3)	0.3699 (2)	0.45095 (19)	0.0422 (8)
C15B	0.8488 (3)	−0.0547 (3)	0.3474 (2)	0.0525 (9)
H15B	0.9134	−0.0158	0.3396	0.063*
C15A	0.6430 (3)	0.3497 (2)	0.3871 (2)	0.0461 (8)
H15A	0.7162	0.3422	0.3618	0.055*
C16B	0.7397 (3)	−0.0152 (2)	0.34917 (18)	0.0450 (8)
H16B	0.7318	0.0502	0.3429	0.054*
C16A	0.5461 (3)	0.3405 (2)	0.36039 (18)	0.0387 (7)
H16A	0.5546	0.3252	0.3175	0.046*
C21B	0.4888 (3)	0.1254 (2)	0.25042 (17)	0.0359 (7)
C21A	0.2926 (3)	0.4648 (2)	0.24032 (16)	0.0345 (7)
C22B	0.4879 (3)	0.1759 (2)	0.16965 (16)	0.0354 (7)
C22A	0.2763 (3)	0.5667 (2)	0.18981 (16)	0.0345 (7)
C23B	0.4699 (3)	0.2756 (2)	0.14136 (18)	0.0465 (8)
H23B	0.4663	0.3118	0.1719	0.056*
C23A	0.2758 (3)	0.5862 (2)	0.11482 (18)	0.0459 (8)
H23A	0.2877	0.5364	0.0959	0.055*
C24B	0.4577 (3)	0.3198 (2)	0.06846 (18)	0.0491 (9)
H24B	0.4470	0.3867	0.0489	0.059*
C24A	0.2579 (3)	0.6787 (3)	0.06877 (19)	0.0488 (9)
H24A	0.2563	0.6924	0.0185	0.059*
C25B	0.4613 (3)	0.2653 (2)	0.02361 (17)	0.0407 (8)
C25A	0.2422 (3)	0.7517 (2)	0.09796 (18)	0.0409 (8)
C26B	0.4963 (3)	0.1263 (2)	0.12049 (16)	0.0338 (7)
C26A	0.2602 (2)	0.6436 (2)	0.21523 (16)	0.0340 (7)
C27B	0.5222 (3)	0.0205 (2)	0.14588 (17)	0.0393 (7)
H27A	0.5808	0.0091	0.1076	0.047*
H27B	0.4530	−0.0165	0.1515	0.047*
C27A	0.2574 (3)	0.6260 (2)	0.29575 (16)	0.0361 (7)
H27C	0.1779	0.6257	0.3209	0.043*
H27D	0.2984	0.6794	0.2989	0.043*
C28B	0.5642 (3)	−0.0159 (2)	0.21994 (16)	0.0367 (7)
H28A	0.6419	0.0098	0.2114	0.044*
H28B	0.5675	−0.0865	0.2378	0.044*
C28A	0.3113 (3)	0.5301 (2)	0.33682 (16)	0.0329 (7)
H28C	0.3945	0.5375	0.3204	0.040*
H28D	0.2941	0.5181	0.3902	0.040*
C31B	0.2667 (3)	0.0329 (2)	0.26030 (16)	0.0343 (7)
C31A	0.0542 (3)	0.4546 (2)	0.30558 (17)	0.0353 (7)
C32B	0.2235 (3)	0.1228 (2)	0.25610 (19)	0.0447 (8)
H32B	0.2546	0.1598	0.2778	0.054*
C32A	0.0418 (3)	0.4413 (2)	0.24147 (19)	0.0463 (8)
H32A	0.0889	0.3991	0.2239	0.056*
C33B	0.1324 (3)	0.1571 (3)	0.2188 (2)	0.0576 (10)
H33B	0.1031	0.2181	0.2147	0.069*
C33A	−0.0430 (3)	0.4924 (3)	0.2033 (2)	0.0586 (10)
H33A	−0.0522	0.4848	0.1594	0.070*
C34B	0.0855 (3)	0.1012 (3)	0.1878 (2)	0.0591 (10)
H34B	0.0253	0.1256	0.1625	0.071*
C34A	−0.1127 (3)	0.5535 (3)	0.2300 (2)	0.0685 (12)
H34A	−0.1675	0.5885	0.2031	0.082*
C35B	0.1254 (3)	0.0101 (3)	0.1932 (2)	0.0501 (9)
H35B	0.0927	−0.0279	0.1728	0.060*
C35A	−0.1038 (3)	0.5645 (3)	0.2956 (2)	0.0620 (11)
H35A	−0.1526	0.6052	0.3139	0.074*
C36B	0.2163 (3)	−0.0223 (2)	0.23029 (17)	0.0370 (7)
C36A	−0.0204 (3)	0.5134 (2)	0.33343 (18)	0.0396 (7)
C37B	0.3501 (3)	−0.1224 (2)	0.28654 (16)	0.0342 (7)
C37A	0.0894 (3)	0.4501 (2)	0.42181 (17)	0.0330 (7)
C51B	0.4430 (3)	0.3075 (2)	−0.05451 (17)	0.0391 (7)
C51A	0.2227 (3)	0.8532 (2)	0.04837 (18)	0.0434 (8)
C52B	0.4088 (3)	0.4027 (3)	−0.0863 (2)	0.0526 (9)
H52B	0.3966	0.4420	−0.0578	0.063*
C52A	0.1596 (4)	0.8708 (3)	−0.0074 (2)	0.0645 (11)
H52A	0.1286	0.8181	−0.0135	0.077*
C53B	0.3926 (3)	0.4398 (3)	−0.1591 (2)	0.0526 (9)
H53B	0.3707	0.5041	−0.1797	0.063*
C53A	0.1407 (4)	0.9640 (3)	−0.0545 (2)	0.0702 (12)
H53A	0.0978	0.9734	−0.0916	0.084*
C54B	0.4085 (3)	0.3825 (2)	−0.20156 (17)	0.0407 (8)
C54A	0.1851 (3)	1.0421 (3)	−0.0465 (2)	0.0586 (10)
C55B	0.4435 (3)	0.2881 (2)	−0.17192 (19)	0.0473 (8)
H55B	0.4561	0.2493	−0.2009	0.057*
C55A	0.2505 (4)	1.0263 (3)	0.0077 (2)	0.0597 (10)
H55A	0.2830	1.0791	0.0127	0.072*
C56B	0.4595 (3)	0.2517 (2)	−0.09857 (18)	0.0468 (8)
H56B	0.4821	0.1876	−0.0783	0.056*
C56A	0.2681 (3)	0.9333 (3)	0.05454 (19)	0.0511 (9)
H56A	0.3117	0.9243	0.0912	0.061*
N1B	0.3275 (2)	−0.04168 (17)	0.38060 (13)	0.0329 (6)
N1A	0.1396 (2)	0.30634 (17)	0.38312 (13)	0.0336 (6)
N2B	0.4825 (2)	0.16914 (18)	0.04989 (14)	0.0394 (6)
N2A	0.2435 (2)	0.73521 (18)	0.17025 (14)	0.0389 (6)
N3B	0.2667 (2)	−0.11384 (19)	0.24572 (15)	0.0378 (6)
N3A	0.0019 (2)	0.5097 (2)	0.40164 (16)	0.0423 (7)
O1B	0.4912 (2)	0.17151 (15)	0.28999 (12)	0.0506 (6)
O1A	0.3175 (2)	0.40314 (17)	0.21365 (12)	0.0573 (7)
O2B	0.40684 (19)	−0.19446 (15)	0.30953 (13)	0.0441 (5)
O2A	0.12263 (18)	0.42887 (15)	0.48137 (12)	0.0412 (5)
O3B	0.3894 (2)	0.42566 (17)	−0.27308 (12)	0.0518 (6)
O3A	0.1723 (3)	1.13645 (19)	−0.09003 (17)	0.0847 (10)
S1B	0.23841 (8)	−0.11082 (7)	0.52141 (5)	0.0504 (2)
S1A	0.09202 (9)	0.12520 (6)	0.46069 (6)	0.0564 (3)
Cl1B	0.99560 (8)	−0.20181 (9)	0.35523 (7)	0.0754 (3)
Cl1A	0.75107 (9)	0.38243 (8)	0.48536 (6)	0.0711 (3)
C57B	0.3971 (3)	0.3675 (3)	−0.3168 (2)	0.0545 (9)
H57A	0.3819	0.4063	−0.3656	0.082*
H57C	0.4732	0.3421	−0.3221	0.082*
H57B	0.3413	0.3146	−0.2927	0.082*
C57A	0.1111 (5)	1.1555 (4)	−0.1488 (3)	0.112 (2)
H57D	0.1086	1.2246	−0.1749	0.168*
H57E	0.1492	1.1259	−0.1833	0.168*
H57F	0.0338	1.1288	−0.1283	0.168*
H3B	0.251 (3)	−0.161 (3)	0.229 (2)	0.063 (12)*
H3A	−0.037 (4)	0.532 (3)	0.432 (2)	0.074 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1B	0.0321 (16)	0.0331 (15)	0.0321 (16)	−0.0013 (13)	−0.0072 (13)	−0.0117 (13)
C1A	0.0332 (16)	0.0284 (15)	0.0301 (15)	0.0057 (12)	−0.0062 (13)	−0.0105 (12)
C2B	0.0333 (16)	0.0323 (15)	0.0322 (16)	0.0036 (13)	−0.0071 (13)	−0.0136 (13)
C2A	0.0255 (15)	0.0279 (14)	0.0319 (15)	0.0032 (12)	−0.0055 (12)	−0.0115 (12)
C3B	0.0300 (16)	0.0305 (15)	0.0361 (16)	0.0050 (12)	−0.0112 (13)	−0.0138 (13)
C3A	0.0325 (16)	0.0281 (15)	0.0367 (16)	0.0046 (12)	−0.0059 (13)	−0.0141 (13)
C4B	0.0326 (16)	0.0326 (16)	0.0364 (17)	0.0001 (13)	−0.0100 (13)	−0.0100 (13)
C4A	0.0331 (16)	0.0301 (15)	0.0340 (16)	0.0033 (13)	−0.0053 (13)	−0.0119 (13)
C5B	0.0398 (19)	0.052 (2)	0.0340 (17)	−0.0041 (15)	−0.0109 (15)	−0.0099 (15)
C5A	0.048 (2)	0.0299 (16)	0.0466 (19)	0.0050 (14)	−0.0085 (16)	−0.0112 (14)
C6B	0.0390 (19)	0.0427 (18)	0.0428 (19)	−0.0013 (15)	−0.0031 (15)	−0.0140 (15)
C6A	0.0373 (19)	0.0365 (17)	0.060 (2)	−0.0059 (14)	−0.0059 (16)	−0.0130 (16)
C11B	0.0303 (16)	0.0394 (17)	0.0325 (16)	−0.0012 (13)	−0.0086 (13)	−0.0100 (13)
C11A	0.0284 (16)	0.0301 (15)	0.0329 (16)	0.0039 (12)	−0.0060 (13)	−0.0086 (13)
C12B	0.0315 (17)	0.0454 (19)	0.057 (2)	−0.0010 (14)	−0.0123 (15)	−0.0185 (16)
C12A	0.0315 (17)	0.052 (2)	0.0418 (19)	0.0042 (15)	−0.0043 (14)	−0.0177 (16)
C13B	0.041 (2)	0.0433 (19)	0.057 (2)	0.0096 (16)	−0.0143 (17)	−0.0164 (17)
C13A	0.048 (2)	0.0467 (19)	0.0387 (18)	−0.0006 (16)	−0.0112 (16)	−0.0143 (15)
C14B	0.0302 (18)	0.062 (2)	0.0420 (19)	0.0042 (16)	−0.0066 (15)	−0.0117 (17)
C14A	0.0399 (19)	0.0363 (17)	0.050 (2)	−0.0017 (14)	−0.0193 (16)	−0.0099 (15)
C15B	0.0294 (18)	0.063 (2)	0.059 (2)	−0.0086 (16)	−0.0085 (16)	−0.0143 (19)
C15A	0.0334 (18)	0.0461 (19)	0.057 (2)	0.0070 (15)	−0.0095 (16)	−0.0177 (17)
C16B	0.0388 (19)	0.0455 (19)	0.047 (2)	−0.0065 (15)	−0.0089 (16)	−0.0112 (16)
C16A	0.0363 (18)	0.0392 (17)	0.0418 (18)	0.0067 (14)	−0.0083 (15)	−0.0165 (14)
C21B	0.0370 (17)	0.0340 (16)	0.0394 (18)	0.0028 (13)	−0.0059 (14)	−0.0176 (14)
C21A	0.0331 (17)	0.0358 (16)	0.0345 (17)	0.0053 (13)	−0.0041 (13)	−0.0147 (14)
C22B	0.0373 (17)	0.0338 (16)	0.0323 (16)	0.0001 (13)	−0.0014 (13)	−0.0116 (13)
C22A	0.0332 (17)	0.0362 (16)	0.0327 (16)	0.0032 (13)	−0.0060 (13)	−0.0113 (13)
C23B	0.062 (2)	0.0357 (17)	0.0421 (19)	0.0043 (16)	−0.0073 (17)	−0.0164 (15)
C23A	0.053 (2)	0.0440 (19)	0.0404 (19)	0.0042 (16)	−0.0071 (16)	−0.0170 (16)
C24B	0.068 (2)	0.0322 (17)	0.041 (2)	0.0078 (16)	−0.0086 (17)	−0.0084 (15)
C24A	0.056 (2)	0.053 (2)	0.0357 (18)	0.0036 (17)	−0.0158 (17)	−0.0101 (16)
C25B	0.0413 (19)	0.0405 (18)	0.0342 (17)	0.0030 (15)	−0.0029 (14)	−0.0092 (14)
C25A	0.0369 (18)	0.0405 (18)	0.0396 (19)	0.0002 (14)	−0.0086 (15)	−0.0072 (15)
C26B	0.0331 (16)	0.0355 (16)	0.0313 (16)	0.0015 (13)	−0.0026 (13)	−0.0125 (13)
C26A	0.0258 (15)	0.0376 (17)	0.0354 (17)	−0.0021 (13)	−0.0037 (13)	−0.0104 (14)
C27B	0.0460 (19)	0.0384 (17)	0.0358 (17)	0.0068 (15)	−0.0077 (15)	−0.0170 (14)
C27A	0.0384 (18)	0.0273 (15)	0.0410 (18)	0.0000 (13)	−0.0068 (14)	−0.0110 (13)
C28B	0.0383 (18)	0.0347 (16)	0.0373 (17)	0.0037 (14)	−0.0066 (14)	−0.0142 (14)
C28A	0.0322 (16)	0.0338 (16)	0.0335 (16)	0.0012 (13)	−0.0082 (13)	−0.0123 (13)
C31B	0.0326 (17)	0.0379 (17)	0.0339 (16)	0.0051 (13)	−0.0093 (13)	−0.0139 (13)
C31A	0.0300 (16)	0.0375 (17)	0.0383 (17)	0.0006 (13)	−0.0101 (14)	−0.0119 (14)
C32B	0.043 (2)	0.0434 (19)	0.052 (2)	0.0129 (15)	−0.0165 (16)	−0.0202 (16)
C32A	0.046 (2)	0.048 (2)	0.050 (2)	0.0043 (16)	−0.0157 (17)	−0.0213 (16)
C33B	0.058 (2)	0.051 (2)	0.065 (2)	0.0263 (19)	−0.023 (2)	−0.0205 (19)
C33A	0.053 (2)	0.073 (3)	0.054 (2)	−0.001 (2)	−0.0235 (19)	−0.022 (2)
C34B	0.048 (2)	0.067 (3)	0.065 (3)	0.0194 (19)	−0.0293 (19)	−0.021 (2)
C34A	0.049 (2)	0.089 (3)	0.068 (3)	0.024 (2)	−0.031 (2)	−0.023 (2)
C35B	0.044 (2)	0.058 (2)	0.055 (2)	0.0074 (17)	−0.0232 (17)	−0.0214 (18)
C35A	0.044 (2)	0.079 (3)	0.067 (3)	0.029 (2)	−0.0198 (19)	−0.030 (2)
C36B	0.0349 (17)	0.0376 (17)	0.0379 (17)	0.0036 (14)	−0.0114 (14)	−0.0113 (14)
C36A	0.0311 (17)	0.0419 (18)	0.0435 (19)	0.0067 (14)	−0.0054 (14)	−0.0146 (15)
C37B	0.0335 (17)	0.0344 (16)	0.0352 (17)	0.0041 (13)	−0.0099 (14)	−0.0120 (13)
C37A	0.0306 (16)	0.0316 (15)	0.0371 (17)	0.0005 (13)	−0.0039 (14)	−0.0142 (13)
C51B	0.0400 (18)	0.0371 (17)	0.0349 (17)	0.0017 (14)	−0.0053 (14)	−0.0085 (14)
C51A	0.045 (2)	0.0366 (17)	0.0416 (19)	−0.0016 (15)	−0.0101 (16)	−0.0054 (15)
C52B	0.065 (2)	0.046 (2)	0.046 (2)	0.0096 (18)	−0.0132 (18)	−0.0164 (17)
C52A	0.076 (3)	0.046 (2)	0.071 (3)	−0.001 (2)	−0.040 (2)	−0.0081 (19)
C53B	0.062 (2)	0.0424 (19)	0.048 (2)	0.0092 (17)	−0.0147 (18)	−0.0086 (17)
C53A	0.082 (3)	0.056 (2)	0.069 (3)	0.004 (2)	−0.042 (2)	−0.005 (2)
C54B	0.0330 (17)	0.0470 (19)	0.0338 (17)	0.0016 (14)	−0.0051 (14)	−0.0060 (15)
C54A	0.063 (3)	0.047 (2)	0.049 (2)	0.0032 (19)	−0.0100 (19)	0.0007 (18)
C55B	0.052 (2)	0.0453 (19)	0.044 (2)	0.0076 (16)	−0.0097 (16)	−0.0155 (16)
C55A	0.078 (3)	0.044 (2)	0.053 (2)	−0.0039 (19)	−0.011 (2)	−0.0130 (18)
C56B	0.055 (2)	0.0403 (18)	0.0395 (19)	0.0086 (16)	−0.0094 (16)	−0.0087 (15)
C56A	0.058 (2)	0.052 (2)	0.0384 (19)	−0.0020 (18)	−0.0086 (17)	−0.0116 (16)
N1B	0.0287 (13)	0.0336 (13)	0.0365 (14)	0.0015 (11)	−0.0087 (11)	−0.0121 (11)
N1A	0.0303 (14)	0.0285 (13)	0.0409 (14)	0.0016 (10)	−0.0077 (11)	−0.0112 (11)
N2B	0.0431 (16)	0.0391 (15)	0.0322 (14)	0.0039 (12)	−0.0059 (12)	−0.0098 (12)
N2A	0.0345 (15)	0.0352 (14)	0.0419 (16)	−0.0001 (11)	−0.0102 (12)	−0.0066 (12)
N3B	0.0388 (15)	0.0352 (14)	0.0447 (16)	0.0011 (12)	−0.0164 (13)	−0.0166 (12)
N3A	0.0369 (16)	0.0492 (17)	0.0423 (17)	0.0120 (13)	−0.0048 (13)	−0.0215 (14)
O1B	0.0823 (18)	0.0331 (12)	0.0411 (13)	0.0022 (12)	−0.0141 (12)	−0.0178 (10)
O1A	0.0852 (19)	0.0486 (14)	0.0425 (14)	0.0285 (13)	−0.0128 (13)	−0.0248 (12)
O2B	0.0461 (14)	0.0334 (12)	0.0592 (15)	0.0087 (10)	−0.0226 (11)	−0.0192 (11)
O2A	0.0410 (13)	0.0474 (13)	0.0384 (13)	0.0095 (10)	−0.0080 (10)	−0.0201 (10)
O3B	0.0545 (15)	0.0529 (14)	0.0413 (13)	0.0095 (12)	−0.0129 (11)	−0.0086 (11)
O3A	0.111 (3)	0.0476 (16)	0.081 (2)	0.0039 (16)	−0.0381 (19)	0.0030 (15)
S1B	0.0416 (5)	0.0637 (6)	0.0402 (5)	−0.0072 (4)	−0.0027 (4)	−0.0140 (4)
S1A	0.0539 (6)	0.0348 (5)	0.0721 (7)	−0.0071 (4)	−0.0061 (5)	−0.0121 (4)
Cl1B	0.0347 (5)	0.0922 (8)	0.0890 (8)	0.0150 (5)	−0.0113 (5)	−0.0234 (6)
Cl1A	0.0504 (6)	0.0867 (7)	0.0837 (7)	−0.0068 (5)	−0.0301 (5)	−0.0301 (6)
C57B	0.051 (2)	0.070 (2)	0.046 (2)	0.0097 (19)	−0.0162 (17)	−0.0227 (19)
C57A	0.151 (6)	0.072 (3)	0.091 (4)	0.016 (3)	−0.061 (4)	0.013 (3)

Geometric parameters (Å, º)

C1B—C11B	1.509 (4)	C24A—H24A	0.9300
C1B—C4B	1.526 (4)	C25B—N2B	1.349 (4)
C1B—C2B	1.580 (4)	C25B—C51B	1.475 (4)
C1B—H1B	0.9800	C25A—N2A	1.343 (4)
C1A—C11A	1.512 (4)	C25A—C51A	1.490 (4)
C1A—C4A	1.521 (4)	C26B—N2B	1.327 (4)
C1A—C2A	1.582 (4)	C26B—C27B	1.491 (4)
C1A—H1A	0.9800	C26A—N2A	1.344 (4)
C2B—C28B	1.529 (4)	C26A—C27A	1.489 (4)
C2B—C21B	1.535 (4)	C27B—C28B	1.520 (4)
C2B—C3B	1.601 (4)	C27B—H27A	0.9700
C2A—C28A	1.523 (4)	C27B—H27B	0.9700
C2A—C21A	1.533 (4)	C27A—C28A	1.527 (4)
C2A—C3A	1.601 (4)	C27A—H27C	0.9700
C3B—N1B	1.455 (4)	C27A—H27D	0.9700
C3B—C31B	1.503 (4)	C28B—H28A	0.9700
C3B—C37B	1.550 (4)	C28B—H28B	0.9700
C3A—N1A	1.455 (3)	C28A—H28C	0.9700
C3A—C31A	1.501 (4)	C28A—H28D	0.9700
C3A—C37A	1.551 (4)	C31B—C36B	1.377 (4)
C4B—N1B	1.457 (4)	C31B—C32B	1.379 (4)
C4B—C5B	1.509 (4)	C31A—C32A	1.371 (4)
C4B—H4B	0.9800	C31A—C36A	1.381 (4)
C4A—N1A	1.454 (4)	C32B—C33B	1.391 (4)
C4A—C5A	1.513 (4)	C32B—H32B	0.9300
C4A—H4A	0.9800	C32A—C33A	1.392 (5)
C5B—S1B	1.819 (3)	C32A—H32A	0.9300
C5B—H5A	0.9700	C33B—C34B	1.378 (5)
C5B—H5B	0.9700	C33B—H33B	0.9300
C5A—S1A	1.822 (3)	C33A—C34A	1.368 (5)
C5A—H5A1	0.9700	C33A—H33A	0.9300
C5A—H5A2	0.9700	C34B—C35B	1.377 (5)
C6B—N1B	1.435 (4)	C34B—H34B	0.9300
C6B—S1B	1.814 (3)	C34A—C35A	1.371 (5)
C6B—H6A	0.9700	C34A—H34A	0.9300
C6B—H6B	0.9700	C35B—C36B	1.383 (4)
C6A—N1A	1.437 (4)	C35B—H35B	0.9300
C6A—S1A	1.815 (3)	C35A—C36A	1.376 (4)
C6A—H6A1	0.9700	C35A—H35A	0.9300
C6A—H6A2	0.9700	C36B—N3B	1.401 (4)
C11B—C16B	1.383 (4)	C36A—N3A	1.389 (4)
C11B—C12B	1.384 (4)	C37B—O2B	1.218 (3)
C11A—C12A	1.382 (4)	C37B—N3B	1.360 (4)
C11A—C16A	1.387 (4)	C37A—O2A	1.226 (3)
C12B—C13B	1.387 (4)	C37A—N3A	1.348 (4)
C12B—H12B	0.9300	C51B—C56B	1.377 (4)
C12A—C13A	1.385 (4)	C51B—C52B	1.387 (4)
C12A—H12A	0.9300	C51A—C56A	1.374 (5)
C13B—C14B	1.357 (5)	C51A—C52A	1.380 (5)
C13B—H13B	0.9300	C52B—C53B	1.370 (5)
C13A—C14A	1.358 (5)	C52B—H52B	0.9300
C13A—H13A	0.9300	C52A—C53A	1.381 (5)
C14B—C15B	1.363 (5)	C52A—H52A	0.9300
C14B—Cl1B	1.735 (3)	C53B—C54B	1.370 (5)
C14A—C15A	1.363 (5)	C53B—H53B	0.9300
C14A—Cl1A	1.740 (3)	C53A—C54A	1.360 (6)
C15B—C16B	1.389 (5)	C53A—H53A	0.9300
C15B—H15B	0.9300	C54B—O3B	1.364 (4)
C15A—C16A	1.381 (4)	C54B—C55B	1.376 (4)
C15A—H15A	0.9300	C54A—O3A	1.357 (4)
C16B—H16B	0.9300	C54A—C55A	1.377 (5)
C16A—H16A	0.9300	C55B—C56B	1.380 (4)
C21B—O1B	1.207 (3)	C55B—H55B	0.9300
C21B—C22B	1.476 (4)	C55A—C56A	1.373 (5)
C21A—O1A	1.203 (3)	C55A—H55A	0.9300
C21A—C22A	1.492 (4)	C56B—H56B	0.9300
C22B—C23B	1.389 (4)	C56A—H56A	0.9300
C22B—C26B	1.392 (4)	N3B—H3B	0.90 (4)
C22A—C23A	1.384 (4)	N3A—H3A	0.84 (4)
C22A—C26A	1.387 (4)	O3B—C57B	1.405 (4)
C23B—C24B	1.363 (4)	O3A—C57A	1.411 (5)
C23B—H23B	0.9300	C57B—H57A	0.9600
C23A—C24A	1.363 (4)	C57B—H57C	0.9600
C23A—H23A	0.9300	C57B—H57B	0.9600
C24B—C25B	1.384 (4)	C57A—H57D	0.9600
C24B—H24B	0.9300	C57A—H57E	0.9600
C24A—C25A	1.382 (5)	C57A—H57F	0.9600
C11B—C1B—C4B	116.3 (2)	N2B—C26B—C22B	122.9 (3)
C11B—C1B—C2B	115.1 (2)	N2B—C26B—C27B	116.7 (3)
C4B—C1B—C2B	105.5 (2)	C22B—C26B—C27B	120.4 (3)
C11B—C1B—H1B	106.4	N2A—C26A—C22A	122.7 (3)
C4B—C1B—H1B	106.4	N2A—C26A—C27A	117.1 (3)
C2B—C1B—H1B	106.4	C22A—C26A—C27A	120.2 (3)
C11A—C1A—C4A	114.8 (2)	C26B—C27B—C28B	112.6 (2)
C11A—C1A—C2A	116.2 (2)	C26B—C27B—H27A	109.1
C4A—C1A—C2A	104.9 (2)	C28B—C27B—H27A	109.1
C11A—C1A—H1A	106.8	C26B—C27B—H27B	109.1
C4A—C1A—H1A	106.8	C28B—C27B—H27B	109.1
C2A—C1A—H1A	106.8	H27A—C27B—H27B	107.8
C28B—C2B—C21B	106.4 (2)	C26A—C27A—C28A	113.2 (2)
C28B—C2B—C1B	115.1 (2)	C26A—C27A—H27C	108.9
C21B—C2B—C1B	109.1 (2)	C28A—C27A—H27C	108.9
C28B—C2B—C3B	113.6 (2)	C26A—C27A—H27D	108.9
C21B—C2B—C3B	109.0 (2)	C28A—C27A—H27D	108.9
C1B—C2B—C3B	103.5 (2)	H27C—C27A—H27D	107.7
C28A—C2A—C21A	107.1 (2)	C27B—C28B—C2B	113.2 (2)
C28A—C2A—C1A	114.8 (2)	C27B—C28B—H28A	108.9
C21A—C2A—C1A	109.8 (2)	C2B—C28B—H28A	108.9
C28A—C2A—C3A	114.6 (2)	C27B—C28B—H28B	108.9
C21A—C2A—C3A	107.3 (2)	C2B—C28B—H28B	108.9
C1A—C2A—C3A	103.0 (2)	H28A—C28B—H28B	107.7
N1B—C3B—C31B	110.7 (2)	C2A—C28A—C27A	115.4 (2)
N1B—C3B—C37B	112.4 (2)	C2A—C28A—H28C	108.4
C31B—C3B—C37B	101.7 (2)	C27A—C28A—H28C	108.4
N1B—C3B—C2B	100.6 (2)	C2A—C28A—H28D	108.4
C31B—C3B—C2B	121.1 (2)	C27A—C28A—H28D	108.4
C37B—C3B—C2B	110.8 (2)	H28C—C28A—H28D	107.5
N1A—C3A—C31A	112.7 (2)	C36B—C31B—C32B	119.6 (3)
N1A—C3A—C37A	113.2 (2)	C36B—C31B—C3B	108.8 (3)
C31A—C3A—C37A	101.4 (2)	C32B—C31B—C3B	131.1 (3)
N1A—C3A—C2A	101.2 (2)	C32A—C31A—C36A	120.2 (3)
C31A—C3A—C2A	117.9 (2)	C32A—C31A—C3A	131.1 (3)
C37A—C3A—C2A	110.9 (2)	C36A—C31A—C3A	108.6 (3)
N1B—C4B—C5B	104.0 (2)	C31B—C32B—C33B	118.8 (3)
N1B—C4B—C1B	101.4 (2)	C31B—C32B—H32B	120.6
C5B—C4B—C1B	119.6 (3)	C33B—C32B—H32B	120.6
N1B—C4B—H4B	110.3	C31A—C32A—C33A	118.6 (3)
C5B—C4B—H4B	110.3	C31A—C32A—H32A	120.7
C1B—C4B—H4B	110.3	C33A—C32A—H32A	120.7
N1A—C4A—C5A	105.0 (2)	C34B—C33B—C32B	120.3 (3)
N1A—C4A—C1A	101.1 (2)	C34B—C33B—H33B	119.9
C5A—C4A—C1A	119.9 (3)	C32B—C33B—H33B	119.9
N1A—C4A—H4A	110.0	C34A—C33A—C32A	120.3 (4)
C5A—C4A—H4A	110.0	C34A—C33A—H33A	119.9
C1A—C4A—H4A	110.0	C32A—C33A—H33A	119.9
C4B—C5B—S1B	104.5 (2)	C35B—C34B—C33B	121.8 (3)
C4B—C5B—H5A	110.9	C35B—C34B—H34B	119.1
S1B—C5B—H5A	110.9	C33B—C34B—H34B	119.1
C4B—C5B—H5B	110.9	C33A—C34A—C35A	121.5 (3)
S1B—C5B—H5B	110.9	C33A—C34A—H34A	119.2
H5A—C5B—H5B	108.9	C35A—C34A—H34A	119.2
C4A—C5A—S1A	104.8 (2)	C34B—C35B—C36B	116.9 (3)
C4A—C5A—H5A1	110.8	C34B—C35B—H35B	121.6
S1A—C5A—H5A1	110.8	C36B—C35B—H35B	121.6
C4A—C5A—H5A2	110.8	C34A—C35A—C36A	118.0 (3)
S1A—C5A—H5A2	110.8	C34A—C35A—H35A	121.0
H5A1—C5A—H5A2	108.9	C36A—C35A—H35A	121.0
N1B—C6B—S1B	103.7 (2)	C31B—C36B—C35B	122.6 (3)
N1B—C6B—H6A	111.0	C31B—C36B—N3B	110.6 (3)
S1B—C6B—H6A	111.0	C35B—C36B—N3B	126.7 (3)
N1B—C6B—H6B	111.0	C35A—C36A—C31A	121.3 (3)
S1B—C6B—H6B	111.0	C35A—C36A—N3A	128.4 (3)
H6A—C6B—H6B	109.0	C31A—C36A—N3A	110.3 (3)
N1A—C6A—S1A	103.5 (2)	O2B—C37B—N3B	125.4 (3)
N1A—C6A—H6A1	111.1	O2B—C37B—C3B	126.4 (3)
S1A—C6A—H6A1	111.1	N3B—C37B—C3B	108.2 (2)
N1A—C6A—H6A2	111.1	O2A—C37A—N3A	125.3 (3)
S1A—C6A—H6A2	111.1	O2A—C37A—C3A	126.8 (3)
H6A1—C6A—H6A2	109.0	N3A—C37A—C3A	107.9 (3)
C16B—C11B—C12B	117.4 (3)	C56B—C51B—C52B	117.6 (3)
C16B—C11B—C1B	119.7 (3)	C56B—C51B—C25B	119.8 (3)
C12B—C11B—C1B	122.9 (3)	C52B—C51B—C25B	122.6 (3)
C12A—C11A—C16A	117.5 (3)	C56A—C51A—C52A	116.8 (3)
C12A—C11A—C1A	122.9 (3)	C56A—C51A—C25A	122.2 (3)
C16A—C11A—C1A	119.6 (3)	C52A—C51A—C25A	121.0 (3)
C11B—C12B—C13B	121.3 (3)	C53B—C52B—C51B	121.1 (3)
C11B—C12B—H12B	119.4	C53B—C52B—H52B	119.4
C13B—C12B—H12B	119.4	C51B—C52B—H52B	119.4
C11A—C12A—C13A	121.3 (3)	C51A—C52A—C53A	122.3 (4)
C11A—C12A—H12A	119.4	C51A—C52A—H52A	118.9
C13A—C12A—H12A	119.4	C53A—C52A—H52A	118.9
C14B—C13B—C12B	119.7 (3)	C52B—C53B—C54B	120.1 (3)
C14B—C13B—H13B	120.1	C52B—C53B—H53B	119.9
C12B—C13B—H13B	120.1	C54B—C53B—H53B	119.9
C14A—C13A—C12A	119.3 (3)	C54A—C53A—C52A	119.8 (4)
C14A—C13A—H13A	120.3	C54A—C53A—H53A	120.1
C12A—C13A—H13A	120.3	C52A—C53A—H53A	120.1
C13B—C14B—C15B	120.8 (3)	O3B—C54B—C53B	115.8 (3)
C13B—C14B—Cl1B	118.9 (3)	O3B—C54B—C55B	124.0 (3)
C15B—C14B—Cl1B	120.3 (3)	C53B—C54B—C55B	120.2 (3)
C13A—C14A—C15A	121.3 (3)	O3A—C54A—C53A	124.5 (4)
C13A—C14A—Cl1A	118.8 (3)	O3A—C54A—C55A	116.6 (4)
C15A—C14A—Cl1A	119.9 (3)	C53A—C54A—C55A	118.9 (3)
C14B—C15B—C16B	119.4 (3)	C54B—C55B—C56B	119.0 (3)
C14B—C15B—H15B	120.3	C54B—C55B—H55B	120.5
C16B—C15B—H15B	120.3	C56B—C55B—H55B	120.5
C14A—C15A—C16A	119.2 (3)	C56A—C55A—C54A	120.8 (4)
C14A—C15A—H15A	120.4	C56A—C55A—H55A	119.6
C16A—C15A—H15A	120.4	C54A—C55A—H55A	119.6
C11B—C16B—C15B	121.4 (3)	C51B—C56B—C55B	121.9 (3)
C11B—C16B—H16B	119.3	C51B—C56B—H56B	119.1
C15B—C16B—H16B	119.3	C55B—C56B—H56B	119.1
C15A—C16A—C11A	121.4 (3)	C55A—C56A—C51A	121.4 (3)
C15A—C16A—H16A	119.3	C55A—C56A—H56A	119.3
C11A—C16A—H16A	119.3	C51A—C56A—H56A	119.3
O1B—C21B—C22B	120.4 (3)	C6B—N1B—C3B	120.8 (2)
O1B—C21B—C2B	122.3 (3)	C6B—N1B—C4B	108.9 (2)
C22B—C21B—C2B	117.4 (2)	C3B—N1B—C4B	108.6 (2)
O1A—C21A—C22A	119.3 (3)	C6A—N1A—C4A	110.1 (2)
O1A—C21A—C2A	122.0 (3)	C6A—N1A—C3A	120.4 (2)
C22A—C21A—C2A	118.7 (2)	C4A—N1A—C3A	107.3 (2)
C23B—C22B—C26B	117.6 (3)	C26B—N2B—C25B	119.1 (3)
C23B—C22B—C21B	119.9 (3)	C25A—N2A—C26A	117.8 (3)
C26B—C22B—C21B	122.3 (3)	C37B—N3B—C36B	110.7 (3)
C23A—C22A—C26A	118.1 (3)	C37B—N3B—H3B	123 (2)
C23A—C22A—C21A	119.4 (3)	C36B—N3B—H3B	127 (2)
C26A—C22A—C21A	122.5 (3)	C37A—N3A—C36A	111.4 (3)
C24B—C23B—C22B	119.5 (3)	C37A—N3A—H3A	119 (3)
C24B—C23B—H23B	120.3	C36A—N3A—H3A	129 (3)
C22B—C23B—H23B	120.3	C54B—O3B—C57B	117.7 (3)
C24A—C23A—C22A	119.8 (3)	C54A—O3A—C57A	118.2 (4)
C24A—C23A—H23A	120.1	C6B—S1B—C5B	93.18 (14)
C22A—C23A—H23A	120.1	C6A—S1A—C5A	93.69 (14)
C23B—C24B—C25B	120.0 (3)	O3B—C57B—H57A	109.5
C23B—C24B—H24B	120.0	O3B—C57B—H57C	109.5
C25B—C24B—H24B	120.0	H57A—C57B—H57C	109.5
C23A—C24A—C25A	119.0 (3)	O3B—C57B—H57B	109.5
C23A—C24A—H24A	120.5	H57A—C57B—H57B	109.5
C25A—C24A—H24A	120.5	H57C—C57B—H57B	109.5
N2B—C25B—C24B	120.8 (3)	O3A—C57A—H57D	109.5
N2B—C25B—C51B	116.3 (3)	O3A—C57A—H57E	109.5
C24B—C25B—C51B	122.8 (3)	H57D—C57A—H57E	109.5
N2A—C25A—C24A	122.6 (3)	O3A—C57A—H57F	109.5
N2A—C25A—C51A	117.7 (3)	H57D—C57A—H57F	109.5
C24A—C25A—C51A	119.7 (3)	H57E—C57A—H57F	109.5
C11B—C1B—C2B—C28B	9.1 (4)	C37B—C3B—C31B—C36B	1.6 (3)
C4B—C1B—C2B—C28B	−120.5 (3)	C2B—C3B—C31B—C36B	124.8 (3)
C11B—C1B—C2B—C21B	−110.4 (3)	N1B—C3B—C31B—C32B	54.8 (4)
C4B—C1B—C2B—C21B	120.1 (3)	C37B—C3B—C31B—C32B	174.4 (3)
C11B—C1B—C2B—C3B	133.7 (2)	C2B—C3B—C31B—C32B	−62.4 (4)
C4B—C1B—C2B—C3B	4.1 (3)	N1A—C3A—C31A—C32A	−51.8 (4)
C11A—C1A—C2A—C28A	−10.6 (4)	C37A—C3A—C31A—C32A	−173.2 (3)
C4A—C1A—C2A—C28A	117.3 (3)	C2A—C3A—C31A—C32A	65.6 (4)
C11A—C1A—C2A—C21A	110.1 (3)	N1A—C3A—C31A—C36A	126.0 (3)
C4A—C1A—C2A—C21A	−122.0 (2)	C37A—C3A—C31A—C36A	4.6 (3)
C11A—C1A—C2A—C3A	−135.8 (2)	C2A—C3A—C31A—C36A	−116.6 (3)
C4A—C1A—C2A—C3A	−7.9 (3)	C36B—C31B—C32B—C33B	−2.5 (5)
C28B—C2B—C3B—N1B	147.3 (2)	C3B—C31B—C32B—C33B	−174.7 (3)
C21B—C2B—C3B—N1B	−94.3 (2)	C36A—C31A—C32A—C33A	3.5 (5)
C1B—C2B—C3B—N1B	21.8 (3)	C3A—C31A—C32A—C33A	−178.9 (3)
C28B—C2B—C3B—C31B	−90.5 (3)	C31B—C32B—C33B—C34B	1.0 (6)
C21B—C2B—C3B—C31B	28.0 (3)	C31A—C32A—C33A—C34A	−0.7 (6)
C1B—C2B—C3B—C31B	144.0 (3)	C32B—C33B—C34B—C35B	0.8 (6)
C28B—C2B—C3B—C37B	28.3 (3)	C32A—C33A—C34A—C35A	−1.8 (7)
C21B—C2B—C3B—C37B	146.7 (2)	C33B—C34B—C35B—C36B	−1.0 (6)
C1B—C2B—C3B—C37B	−97.3 (3)	C33A—C34A—C35A—C36A	1.3 (6)
C28A—C2A—C3A—N1A	−145.2 (2)	C32B—C31B—C36B—C35B	2.3 (5)
C21A—C2A—C3A—N1A	96.1 (2)	C3B—C31B—C36B—C35B	176.1 (3)
C1A—C2A—C3A—N1A	−19.7 (3)	C32B—C31B—C36B—N3B	−175.2 (3)
C28A—C2A—C3A—C31A	91.5 (3)	C3B—C31B—C36B—N3B	−1.4 (4)
C21A—C2A—C3A—C31A	−27.2 (3)	C34B—C35B—C36B—C31B	−0.6 (5)
C1A—C2A—C3A—C31A	−143.1 (2)	C34B—C35B—C36B—N3B	176.6 (3)
C28A—C2A—C3A—C37A	−24.7 (3)	C34A—C35A—C36A—C31A	1.6 (6)
C21A—C2A—C3A—C37A	−143.5 (2)	C34A—C35A—C36A—N3A	−177.2 (4)
C1A—C2A—C3A—C37A	100.7 (2)	C32A—C31A—C36A—C35A	−4.0 (5)
C11B—C1B—C4B—N1B	−157.4 (2)	C3A—C31A—C36A—C35A	177.9 (3)
C2B—C1B—C4B—N1B	−28.5 (3)	C32A—C31A—C36A—N3A	175.0 (3)
C11B—C1B—C4B—C5B	89.0 (3)	C3A—C31A—C36A—N3A	−3.1 (4)
C2B—C1B—C4B—C5B	−142.1 (3)	N1B—C3B—C37B—O2B	−60.6 (4)
C11A—C1A—C4A—N1A	161.6 (2)	C31B—C3B—C37B—O2B	−179.1 (3)
C2A—C1A—C4A—N1A	32.8 (3)	C2B—C3B—C37B—O2B	51.0 (4)
C11A—C1A—C4A—C5A	−83.7 (3)	N1B—C3B—C37B—N3B	117.2 (3)
C2A—C1A—C4A—C5A	147.5 (3)	C31B—C3B—C37B—N3B	−1.2 (3)
N1B—C4B—C5B—S1B	38.7 (3)	C2B—C3B—C37B—N3B	−131.2 (3)
C1B—C4B—C5B—S1B	150.9 (2)	N1A—C3A—C37A—O2A	52.9 (4)
N1A—C4A—C5A—S1A	−35.1 (3)	C31A—C3A—C37A—O2A	173.9 (3)
C1A—C4A—C5A—S1A	−147.7 (2)	C2A—C3A—C37A—O2A	−60.0 (4)
C4B—C1B—C11B—C16B	−142.6 (3)	N1A—C3A—C37A—N3A	−125.8 (3)
C2B—C1B—C11B—C16B	93.4 (3)	C31A—C3A—C37A—N3A	−4.7 (3)
C4B—C1B—C11B—C12B	37.7 (4)	C2A—C3A—C37A—N3A	121.3 (3)
C2B—C1B—C11B—C12B	−86.3 (4)	N2B—C25B—C51B—C56B	−6.5 (5)
C4A—C1A—C11A—C12A	−49.6 (4)	C24B—C25B—C51B—C56B	173.3 (3)
C2A—C1A—C11A—C12A	73.3 (4)	N2B—C25B—C51B—C52B	173.2 (3)
C4A—C1A—C11A—C16A	129.4 (3)	C24B—C25B—C51B—C52B	−7.0 (5)
C2A—C1A—C11A—C16A	−107.7 (3)	N2A—C25A—C51A—C56A	37.5 (5)
C16B—C11B—C12B—C13B	−0.6 (5)	C24A—C25A—C51A—C56A	−142.6 (4)
C1B—C11B—C12B—C13B	179.0 (3)	N2A—C25A—C51A—C52A	−143.9 (4)
C16A—C11A—C12A—C13A	0.7 (5)	C24A—C25A—C51A—C52A	36.0 (5)
C1A—C11A—C12A—C13A	179.7 (3)	C56B—C51B—C52B—C53B	−0.3 (5)
C11B—C12B—C13B—C14B	−0.7 (5)	C25B—C51B—C52B—C53B	180.0 (3)
C11A—C12A—C13A—C14A	−0.2 (5)	C56A—C51A—C52A—C53A	−0.9 (6)
C12B—C13B—C14B—C15B	1.5 (5)	C25A—C51A—C52A—C53A	−179.6 (4)
C12B—C13B—C14B—Cl1B	−179.2 (3)	C51B—C52B—C53B—C54B	0.9 (6)
C12A—C13A—C14A—C15A	0.3 (5)	C51A—C52A—C53A—C54A	−0.1 (7)
C12A—C13A—C14A—Cl1A	179.1 (2)	C52B—C53B—C54B—O3B	179.5 (3)
C13B—C14B—C15B—C16B	−0.8 (5)	C52B—C53B—C54B—C55B	−1.5 (5)
Cl1B—C14B—C15B—C16B	179.8 (3)	C52A—C53A—C54A—O3A	179.5 (4)
C13A—C14A—C15A—C16A	−0.9 (5)	C52A—C53A—C54A—C55A	1.4 (7)
Cl1A—C14A—C15A—C16A	−179.7 (2)	O3B—C54B—C55B—C56B	−179.6 (3)
C12B—C11B—C16B—C15B	1.3 (5)	C53B—C54B—C55B—C56B	1.5 (5)
C1B—C11B—C16B—C15B	−178.4 (3)	O3A—C54A—C55A—C56A	179.9 (4)
C14B—C15B—C16B—C11B	−0.6 (5)	C53A—C54A—C55A—C56A	−1.8 (6)
C14A—C15A—C16A—C11A	1.4 (5)	C52B—C51B—C56B—C55B	0.3 (5)
C12A—C11A—C16A—C15A	−1.3 (4)	C25B—C51B—C56B—C55B	−180.0 (3)
C1A—C11A—C16A—C15A	179.6 (3)	C54B—C55B—C56B—C51B	−0.9 (5)
C28B—C2B—C21B—O1B	−141.2 (3)	C54A—C55A—C56A—C51A	0.8 (6)
C1B—C2B—C21B—O1B	−16.5 (4)	C52A—C51A—C56A—C55A	0.5 (6)
C3B—C2B—C21B—O1B	95.9 (3)	C25A—C51A—C56A—C55A	179.2 (3)
C28B—C2B—C21B—C22B	38.4 (3)	S1B—C6B—N1B—C3B	170.4 (2)
C1B—C2B—C21B—C22B	163.1 (2)	S1B—C6B—N1B—C4B	43.7 (3)
C3B—C2B—C21B—C22B	−84.5 (3)	C31B—C3B—N1B—C6B	60.9 (3)
C28A—C2A—C21A—O1A	147.6 (3)	C37B—C3B—N1B—C6B	−52.0 (3)
C1A—C2A—C21A—O1A	22.3 (4)	C2B—C3B—N1B—C6B	−169.9 (2)
C3A—C2A—C21A—O1A	−89.0 (3)	C31B—C3B—N1B—C4B	−172.2 (2)
C28A—C2A—C21A—C22A	−35.4 (3)	C37B—C3B—N1B—C4B	74.9 (3)
C1A—C2A—C21A—C22A	−160.7 (2)	C2B—C3B—N1B—C4B	−43.0 (3)
C3A—C2A—C21A—C22A	88.0 (3)	C5B—C4B—N1B—C6B	−55.4 (3)
O1B—C21B—C22B—C23B	−11.0 (5)	C1B—C4B—N1B—C6B	179.8 (2)
C2B—C21B—C22B—C23B	169.4 (3)	C5B—C4B—N1B—C3B	171.2 (2)
O1B—C21B—C22B—C26B	173.7 (3)	C1B—C4B—N1B—C3B	46.4 (3)
C2B—C21B—C22B—C26B	−6.0 (4)	S1A—C6A—N1A—C4A	−43.0 (3)
O1A—C21A—C22A—C23A	8.0 (5)	S1A—C6A—N1A—C3A	−168.6 (2)
C2A—C21A—C22A—C23A	−169.1 (3)	C5A—C4A—N1A—C6A	52.7 (3)
O1A—C21A—C22A—C26A	−172.8 (3)	C1A—C4A—N1A—C6A	178.1 (2)
C2A—C21A—C22A—C26A	10.2 (4)	C5A—C4A—N1A—C3A	−174.6 (2)
C26B—C22B—C23B—C24B	2.1 (5)	C1A—C4A—N1A—C3A	−49.2 (3)
C21B—C22B—C23B—C24B	−173.5 (3)	C31A—C3A—N1A—C6A	−63.0 (3)
C26A—C22A—C23A—C24A	−1.0 (5)	C37A—C3A—N1A—C6A	51.4 (4)
C21A—C22A—C23A—C24A	178.2 (3)	C2A—C3A—N1A—C6A	170.1 (3)
C22B—C23B—C24B—C25B	1.1 (5)	C31A—C3A—N1A—C4A	170.1 (2)
C22A—C23A—C24A—C25A	0.9 (5)	C37A—C3A—N1A—C4A	−75.5 (3)
C23B—C24B—C25B—N2B	−3.3 (5)	C2A—C3A—N1A—C4A	43.3 (3)
C23B—C24B—C25B—C51B	176.9 (3)	C22B—C26B—N2B—C25B	1.2 (5)
C23A—C24A—C25A—N2A	−0.2 (5)	C27B—C26B—N2B—C25B	−178.7 (3)
C23A—C24A—C25A—C51A	179.9 (3)	C24B—C25B—N2B—C26B	2.2 (5)
C23B—C22B—C26B—N2B	−3.3 (5)	C51B—C25B—N2B—C26B	−178.0 (3)
C21B—C22B—C26B—N2B	172.1 (3)	C24A—C25A—N2A—C26A	−0.4 (5)
C23B—C22B—C26B—C27B	176.5 (3)	C51A—C25A—N2A—C26A	179.5 (3)
C21B—C22B—C26B—C27B	−8.0 (5)	C22A—C26A—N2A—C25A	0.2 (4)
C23A—C22A—C26A—N2A	0.5 (4)	C27A—C26A—N2A—C25A	−178.0 (3)
C21A—C22A—C26A—N2A	−178.8 (3)	O2B—C37B—N3B—C36B	178.3 (3)
C23A—C22A—C26A—C27A	178.6 (3)	C3B—C37B—N3B—C36B	0.5 (3)
C21A—C22A—C26A—C27A	−0.6 (4)	C31B—C36B—N3B—C37B	0.6 (4)
N2B—C26B—C27B—C28B	166.4 (3)	C35B—C36B—N3B—C37B	−176.8 (3)
C22B—C26B—C27B—C28B	−13.5 (4)	O2A—C37A—N3A—C36A	−175.5 (3)
N2A—C26A—C27A—C28A	−163.0 (3)	C3A—C37A—N3A—C36A	3.2 (3)
C22A—C26A—C27A—C28A	18.8 (4)	C35A—C36A—N3A—C37A	178.8 (4)
C26B—C27B—C28B—C2B	49.4 (4)	C31A—C36A—N3A—C37A	−0.2 (4)
C21B—C2B—C28B—C27B	−60.4 (3)	C53B—C54B—O3B—C57B	−175.7 (3)
C1B—C2B—C28B—C27B	178.6 (2)	C55B—C54B—O3B—C57B	5.3 (5)
C3B—C2B—C28B—C27B	59.5 (3)	C53A—C54A—O3A—C57A	−1.5 (7)
C21A—C2A—C28A—C27A	54.7 (3)	C55A—C54A—O3A—C57A	176.7 (4)
C1A—C2A—C28A—C27A	176.9 (2)	N1B—C6B—S1B—C5B	−16.2 (2)
C3A—C2A—C28A—C27A	−64.2 (3)	C4B—C5B—S1B—C6B	−13.1 (2)
C26A—C27A—C28A—C2A	−48.1 (4)	N1A—C6A—S1A—C5A	17.3 (2)
N1B—C3B—C31B—C36B	−118.0 (3)	C4A—C5A—S1A—C6A	10.3 (2)

Hydrogen-bond geometry (Å, º)

Cg8 and Cg17 are the centroids of the C51A–C56A and C11B–C16B rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
N3A—H3A···O2A^i	0.83 (4)	2.05 (4)	2.874 (4)	172 (4)
N3B—H3B···N2A^ii	0.91 (4)	2.24 (4)	3.136 (4)	169 (3)
C23B—H23B···O1A	0.93	2.36	3.066 (4)	132
C27A—H27D···O2B^iii	0.97	2.40	3.371 (4)	177
C28A—H28C···O3B^iv	0.97	2.55	3.517 (4)	175
C57B—H57C···O2B^v	0.96	2.50	3.349 (5)	147
C5A—H5A1···Cg17^vi	0.97	2.91	3.711 (4)	140
C27B—H27A···Cg8^iv	0.97	2.89	3.783 (4)	154

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