Crystal structure of benzyl N′-[(1E,4E)-1,5-bis­(4-meth­oxy­phen­yl)penta-1,4-dien-3-yl­idene]hydrazine-1-carbodi­thio­ate

Arif Tawfeeq, N.; Kwong, H.C.; Mohamed Tahir, M.I.; Ravoof, T.B.S.A.

doi:10.1107/S2056989019013458

Crystal structure of benzyl N′-[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate

N. Arif Tawfeeq, H. C. Kwong, M. I. Mohamed Tahir and T. B. S. A. Ravoof

The title compound comprises four crystallographically different molecules that are composed of a 1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidenyl group and a benzyl ring connected by a hydrazine-1-carbodithioate bridge. In the crystal, molecules are connected into a three-dimensional network through C—H

O, N—H

S and C—H

π interactions.

Keywords: crystal structure; Schiff base; hydrazinecarbodithioate bridge; intermolecular interactions; data survey.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019013458/wm5520sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989019013458/wm5520Isup2.hkl Contains datablock I
	Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989019013458/wm5520Isup3.cml Supplementary material

CCDC reference: 1902915

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.048
wR factor = 0.130
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S2D      --C18D     .       21.3 s.u.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S1C      --C18C     .        7.9 s.u.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S2C      --C18C     .       14.1 s.u.

Alert level C
PLAT213_ALERT_2_C Atom C6X             has ADP max/min Ratio .....        3.8 prolat
PLAT220_ALERT_2_C Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1D      --C9D      .        6.9 s.u.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2A      --C18A     .        5.2 s.u.
PLAT331_ALERT_2_C Small Aver Phenyl C-C Dist C20D      -C25D     .       1.37 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.597          2 Report

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         52 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          7 Report
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.001 Degree
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 Report
PLAT230_ALERT_2_G Hirshfeld Test Diff for    O1B      --C3X      .        7.8 s.u.
PLAT230_ALERT_2_G Hirshfeld Test Diff for    S1D      --C18D     .       17.8 s.u.
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        55% Note
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  2  )        24% Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         34 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4 Note
              C27 H26 N2 O2 S2
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         80 Note
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        74% Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          2 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          6 Info

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

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

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2018); cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: SHELXL2013 (Sheldrick, 2015), Mercury (Macrae et al., 2006) and OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009).

Benzyl N'-[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate top

Crystal data top

C₂₇H₂₆N₂O₂S₂	Z = 8
M_r = 474.62	F(000) = 2000
Triclinic, P1	D_x = 1.310 Mg m⁻³
a = 10.2010 (1) Å	Cu Kα radiation, λ = 1.54178 Å
b = 20.0260 (3) Å	Cell parameters from 39902 reflections
c = 25.2349 (4) Å	θ = 3.7–76.4°
α = 70.535 (1)°	µ = 2.22 mm⁻¹
β = 86.852 (1)°	T = 100 K
γ = 82.147 (1)°	Plate, clear intense red
V = 4814.65 (12) Å³	0.14 × 0.08 × 0.05 mm

Data collection top

XtaLAB Synergy, Dualflex, AtlasS2 diffractometer	17182 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	14177 reflections with I > 2σ(I)
Detector resolution: 5.2558 pixels mm^-1	R_int = 0.046
ω scans	θ_max = 67.1°, θ_min = 3.5°
Absorption correction: gaussian (CrysAlis PRO; Rigaku OD, 2018)	h = −12→12
T_min = 0.681, T_max = 1.000	k = −23→22
114750 measured reflections	l = −30→30

Refinement top

Refinement on F²	80 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.048	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.130	w = 1/[σ²(F_o²) + (0.0653P)² + 3.3132P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.001
17182 reflections	Δρ_max = 1.16 e Å⁻³
1449 parameters	Δρ_min = −0.62 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
S1A	0.38286 (5)	0.22017 (3)	0.45386 (2)	0.02996 (13)
S2A	0.33363 (5)	0.06508 (3)	0.50610 (2)	0.02843 (12)
N1A	0.59006 (18)	0.16709 (9)	0.40187 (8)	0.0289 (4)
N2A	0.52876 (18)	0.11192 (10)	0.43731 (8)	0.0273 (4)
H1N2	0.553 (3)	0.0696 (15)	0.4436 (11)	0.035 (7)*
O1A	1.10882 (18)	−0.19587 (9)	0.33832 (8)	0.0455 (4)
O2A	0.78919 (19)	0.52640 (9)	0.13693 (8)	0.0502 (5)
C1A	1.0517 (2)	−0.00371 (12)	0.31844 (10)	0.0327 (5)
H1AA	1.090814	0.037742	0.301784	0.039*
C2A	1.1166 (2)	−0.06786 (13)	0.31486 (11)	0.0360 (5)
H2AA	1.197486	−0.069235	0.296124	0.043*
C3A	1.0584 (2)	−0.12966 (12)	0.33974 (10)	0.0344 (5)
C4A	0.9379 (2)	−0.12664 (12)	0.36779 (10)	0.0354 (5)
H4AA	0.899450	−0.168273	0.384749	0.043*
C5A	0.8748 (2)	−0.06274 (12)	0.37073 (10)	0.0315 (5)
H5AA	0.793795	−0.061597	0.389444	0.038*
C6A	0.9311 (2)	0.00086 (11)	0.34583 (9)	0.0275 (4)
C7A	0.8665 (2)	0.07035 (11)	0.34688 (9)	0.0283 (4)
H7AA	0.907514	0.109891	0.326213	0.034*
C8A	0.7556 (2)	0.08318 (11)	0.37416 (9)	0.0288 (4)
H8AA	0.714877	0.044069	0.395916	0.035*
C9A	0.6929 (2)	0.15396 (11)	0.37257 (9)	0.0281 (4)
C10A	0.7424 (2)	0.21836 (11)	0.33310 (9)	0.0299 (5)
H10A	0.833252	0.218739	0.327660	0.036*
C11A	0.6612 (2)	0.27617 (11)	0.30489 (10)	0.0326 (5)
H11A	0.571218	0.274950	0.312663	0.039*
C12A	0.6996 (2)	0.34134 (11)	0.26292 (10)	0.0320 (5)
C13A	0.6064 (2)	0.38630 (12)	0.22410 (11)	0.0375 (5)
H13A	0.520152	0.375220	0.226469	0.045*
C14A	0.6390 (3)	0.44668 (12)	0.18239 (11)	0.0404 (6)
H14A	0.575534	0.475249	0.156663	0.048*
C15A	0.7669 (2)	0.46478 (12)	0.17885 (11)	0.0379 (5)
C16A	0.8617 (2)	0.42146 (12)	0.21703 (11)	0.0375 (5)
H16A	0.947445	0.433161	0.214852	0.045*
C17A	0.8274 (2)	0.36054 (11)	0.25847 (10)	0.0337 (5)
H17A	0.891163	0.331773	0.283925	0.040*
C18A	0.4203 (2)	0.12795 (11)	0.46564 (9)	0.0264 (4)
C19A	0.2365 (2)	0.22242 (13)	0.49776 (13)	0.0448 (7)
H19A	0.159869	0.217668	0.478795	0.054*
H19B	0.247377	0.182943	0.532824	0.054*
C20A	0.2159 (2)	0.29220 (11)	0.50951 (10)	0.0309 (5)
C21A	0.2611 (2)	0.29552 (13)	0.55912 (11)	0.0399 (6)
H21A	0.307545	0.255074	0.584080	0.048*
C22A	0.2387 (3)	0.35777 (14)	0.57229 (11)	0.0419 (6)
H22A	0.268796	0.358855	0.606080	0.050*
C23A	0.1716 (2)	0.41825 (12)	0.53528 (11)	0.0371 (5)
H23A	0.156331	0.460290	0.543993	0.044*
C24A	0.1273 (2)	0.41627 (12)	0.48555 (11)	0.0387 (5)
H24A	0.082566	0.457230	0.460470	0.046*
C25A	0.1486 (2)	0.35363 (12)	0.47231 (10)	0.0342 (5)
H25A	0.117832	0.352740	0.438563	0.041*
C26A	1.2328 (3)	−0.20308 (17)	0.31144 (17)	0.0622 (9)
H26A	1.257882	−0.252198	0.314525	0.093*
H26B	1.298221	−0.187579	0.329079	0.093*
H26C	1.226313	−0.174351	0.272485	0.093*
C27A	0.9199 (3)	0.54696 (15)	0.13175 (14)	0.0591 (8)
H27A	0.923718	0.589567	0.100000	0.089*
H27B	0.982668	0.509279	0.126530	0.089*
H27C	0.940797	0.555781	0.165270	0.089*
S1B	0.39730 (6)	0.76943 (3)	0.04835 (2)	0.03568 (14)
S2B	0.43703 (5)	0.92506 (3)	−0.00786 (2)	0.03000 (13)
N2B	0.2514 (2)	0.87613 (11)	0.06618 (9)	0.0382 (5)
H2N2	0.227 (3)	0.9186 (15)	0.0605 (12)	0.035 (7)*
O1B	−0.31580 (19)	1.19059 (12)	0.15074 (8)	0.0544 (5)
O2B	−0.05549 (17)	0.47568 (8)	0.37333 (7)	0.0382 (4)
C18B	0.3579 (2)	0.86140 (11)	0.03607 (9)	0.0309 (5)
C19B	0.5367 (2)	0.76729 (12)	0.00149 (13)	0.0442 (6)
H19C	0.521337	0.805729	−0.033959	0.053*
H19D	0.616236	0.773125	0.017978	0.053*
C20B	0.5526 (2)	0.69606 (12)	−0.00798 (11)	0.0359 (5)
C21B	0.4943 (3)	0.68917 (15)	−0.05345 (12)	0.0488 (6)
H21B	0.442817	0.728294	−0.077543	0.059*
C22B	0.5111 (3)	0.62506 (18)	−0.06389 (13)	0.0573 (8)
H22B	0.471649	0.621575	−0.095064	0.069*
C23B	0.5855 (3)	0.56663 (15)	−0.02866 (13)	0.0524 (7)
H23B	0.598908	0.523844	−0.036292	0.063*
C24B	0.6400 (3)	0.57196 (13)	0.01807 (12)	0.0516 (7)
H24B	0.688022	0.532036	0.042923	0.062*
C25B	0.6243 (3)	0.63638 (13)	0.02859 (12)	0.0440 (6)
H25B	0.661956	0.639434	0.060301	0.053*
C26B	−0.3399 (3)	1.21002 (18)	0.20007 (13)	0.0585 (8)
H26D	−0.383061	1.258173	0.190106	0.088*
H26E	−0.257378	1.206576	0.217922	0.088*
H26F	−0.395555	1.178403	0.225470	0.088*
C27B	−0.1821 (3)	0.45199 (14)	0.37586 (12)	0.0464 (6)
H27D	−0.185034	0.408726	0.407067	0.070*
H27E	−0.196837	0.443262	0.341629	0.070*
H27F	−0.249514	0.488044	0.380591	0.070*
S1C	1.11763 (6)	−0.22107 (3)	0.54167 (2)	0.03300 (13)
S2C	1.13700 (7)	−0.06552 (3)	0.47861 (3)	0.04438 (16)
N1C	0.92728 (19)	−0.16897 (9)	0.60427 (8)	0.0310 (4)
N2C	0.96835 (19)	−0.11438 (10)	0.56067 (8)	0.0308 (4)
H3N2	0.941 (3)	−0.0668 (18)	0.5497 (14)	0.062 (9)*
O1C	0.38467 (17)	0.18373 (9)	0.67618 (8)	0.0424 (4)
O2C	0.7281 (2)	−0.53080 (10)	0.86542 (9)	0.0595 (5)
C1C	0.4978 (2)	−0.00762 (13)	0.71071 (10)	0.0383 (5)
H1CA	0.489065	−0.050567	0.739130	0.046*
C2C	0.4318 (2)	0.05467 (13)	0.71624 (10)	0.0375 (5)
H2CA	0.380330	0.053488	0.748040	0.045*
C3C	0.4429 (2)	0.11881 (12)	0.67410 (10)	0.0324 (5)
C4C	0.5178 (2)	0.11903 (13)	0.62654 (11)	0.0402 (6)
H4CA	0.523531	0.161930	0.597630	0.048*
C5C	0.5838 (2)	0.05681 (12)	0.62143 (10)	0.0377 (5)
H5CA	0.633646	0.058137	0.589190	0.045*
C6C	0.5768 (2)	−0.00852 (12)	0.66427 (10)	0.0316 (5)
C7C	0.6511 (2)	−0.07643 (12)	0.66400 (10)	0.0339 (5)
H7CA	0.622182	−0.117503	0.689193	0.041*
C8C	0.7550 (2)	−0.08630 (11)	0.63195 (9)	0.0306 (5)
H8CA	0.782189	−0.046291	0.604652	0.037*
C9C	0.8293 (2)	−0.15577 (11)	0.63682 (9)	0.0297 (5)
C10C	0.7988 (2)	−0.21889 (12)	0.68407 (10)	0.0318 (5)
H10C	0.760475	−0.211209	0.716178	0.038*
C11C	0.8219 (2)	−0.28565 (12)	0.68419 (10)	0.0319 (5)
H11C	0.856297	−0.292752	0.651316	0.038*
C12C	0.7979 (2)	−0.34955 (12)	0.73162 (10)	0.0321 (5)
C13C	0.8149 (3)	−0.41598 (12)	0.72411 (11)	0.0399 (6)
H13C	0.841893	−0.419045	0.689104	0.048*
C14C	0.7926 (3)	−0.47799 (13)	0.76760 (12)	0.0451 (6)
H14C	0.803828	−0.521705	0.761452	0.054*
C15C	0.7540 (3)	−0.47420 (13)	0.81963 (11)	0.0430 (6)
C16C	0.7396 (2)	−0.40854 (13)	0.82858 (11)	0.0411 (6)
H16C	0.715610	−0.406011	0.864018	0.049*
C17C	0.7607 (2)	−0.34747 (12)	0.78525 (10)	0.0343 (5)
H17C	0.750003	−0.303980	0.791764	0.041*
C18C	1.0683 (2)	−0.12894 (13)	0.52717 (10)	0.0342 (5)
C19C	1.2426 (2)	−0.21912 (12)	0.48679 (11)	0.0356 (5)
H19E	1.211522	−0.184086	0.451463	0.043*
H19F	1.323596	−0.205913	0.496674	0.043*
C20C	1.2686 (2)	−0.29216 (11)	0.48084 (9)	0.0304 (5)
C21C	1.3916 (2)	−0.33277 (13)	0.49416 (12)	0.0403 (6)
H21C	1.457608	−0.315225	0.507770	0.048*
C22C	1.4165 (3)	−0.39910 (14)	0.48731 (14)	0.0518 (7)
H22C	1.498957	−0.425961	0.496461	0.062*
C23C	1.3198 (3)	−0.42546 (13)	0.46702 (13)	0.0470 (7)
H23C	1.337010	−0.469916	0.462221	0.056*
C24C	1.1982 (3)	−0.38611 (14)	0.45391 (12)	0.0437 (6)
H24C	1.132802	−0.404143	0.440387	0.052*
C25C	1.1717 (2)	−0.31965 (13)	0.46060 (11)	0.0378 (5)
H25C	1.088770	−0.293331	0.451523	0.045*
C26C	0.2749 (2)	0.18433 (14)	0.71364 (12)	0.0421 (6)
H26G	0.235743	0.232671	0.707503	0.063*
H26H	0.304629	0.163257	0.751748	0.063*
H26I	0.210361	0.157478	0.706877	0.063*
C27C	0.7472 (4)	−0.59989 (16)	0.85860 (16)	0.0765 (11)
H27G	0.720411	−0.634840	0.892439	0.115*
H27H	0.838932	−0.612035	0.851000	0.115*
H27I	0.694871	−0.598980	0.827822	0.115*
S2D	0.87082 (7)	0.94461 (4)	−0.02823 (3)	0.05084 (18)
N1D	0.67804 (19)	0.84475 (11)	0.10430 (9)	0.0368 (4)
N2D	0.71944 (19)	0.89845 (11)	0.06061 (9)	0.0353 (4)
H4N2	0.680 (3)	0.9447 (19)	0.0493 (15)	0.066 (10)*
O1D	0.17094 (18)	1.21299 (9)	0.17203 (9)	0.0464 (4)
O2D	0.4571 (2)	0.49382 (9)	0.36916 (8)	0.0481 (4)
C1D	0.2135 (2)	1.02822 (12)	0.17183 (11)	0.0360 (5)
H1DA	0.165625	0.989735	0.179164	0.043*
C2D	0.1496 (2)	1.09145 (13)	0.17662 (11)	0.0389 (5)
H2DA	0.060380	1.095586	0.186367	0.047*
C3D	0.2215 (2)	1.14876 (12)	0.16658 (10)	0.0352 (5)
C4D	0.3540 (2)	1.14194 (13)	0.15068 (11)	0.0391 (6)
H4DA	0.401831	1.180437	0.143535	0.047*
C5D	0.4150 (2)	1.07893 (12)	0.14542 (10)	0.0359 (5)
H5DA	0.503412	1.075558	0.134304	0.043*
C6D	0.3464 (2)	1.01957 (12)	0.15651 (9)	0.0308 (5)
C7D	0.4073 (2)	0.95049 (11)	0.15394 (9)	0.0297 (5)
H7DA	0.356137	0.913176	0.167502	0.036*
C8D	0.5280 (2)	0.93413 (12)	0.13443 (9)	0.0311 (5)
H8DA	0.579507	0.970872	0.118385	0.037*
C9D	0.5835 (2)	0.86182 (12)	0.13692 (10)	0.0310 (5)
C10D	0.5399 (2)	0.80078 (12)	0.18230 (10)	0.0333 (5)
H10D	0.490036	0.810412	0.211485	0.040*
C11D	0.5664 (2)	0.73254 (12)	0.18488 (10)	0.0358 (5)
H11D	0.606774	0.723634	0.153544	0.043*
C12D	0.5375 (2)	0.67071 (12)	0.23253 (10)	0.0363 (5)
C13D	0.5449 (3)	0.60356 (14)	0.22646 (12)	0.0479 (6)
H13D	0.567937	0.599002	0.191540	0.058*
C14D	0.5193 (3)	0.54365 (14)	0.27040 (12)	0.0489 (7)
H14D	0.524588	0.499738	0.264807	0.059*
C15D	0.4856 (3)	0.54910 (13)	0.32285 (11)	0.0409 (6)
C16D	0.4824 (2)	0.61498 (13)	0.33092 (11)	0.0386 (5)
H16D	0.463280	0.618790	0.366341	0.046*
C17D	0.5073 (2)	0.67434 (12)	0.28650 (11)	0.0354 (5)
H17D	0.504116	0.717948	0.292432	0.043*
C18D	0.8177 (2)	0.88359 (15)	0.02564 (13)	0.0453 (6)
C26D	0.0331 (3)	1.22342 (15)	0.18465 (15)	0.0539 (7)
H26J	0.009561	1.270676	0.186504	0.081*
H26K	0.014110	1.188981	0.220161	0.081*
H26L	−0.017203	1.217610	0.155763	0.081*
C27D	0.4637 (3)	0.42460 (14)	0.36333 (13)	0.0554 (7)
H27J	0.436668	0.391242	0.397991	0.083*
H27K	0.552803	0.409205	0.354291	0.083*
H27L	0.405868	0.427030	0.333790	0.083*
C1B	−0.1596 (13)	1.0124 (6)	0.2057 (4)	0.029 (2)	0.667 (7)
H1BA	−0.139365	0.976700	0.239899	0.035*	0.667 (7)
C2B	−0.2170 (17)	1.0787 (6)	0.2066 (4)	0.030 (2)	0.667 (7)
H2BA	−0.231049	1.088033	0.240317	0.036*	0.667 (7)
C3B	−0.2530 (12)	1.1308 (4)	0.1560 (3)	0.0299 (19)	0.667 (7)
C4B	−0.2285 (12)	1.1158 (4)	0.1058 (3)	0.0291 (17)	0.667 (7)
H4BA	−0.253074	1.150920	0.071809	0.035*	0.667 (7)
C5B	−0.1684 (9)	1.0497 (5)	0.1060 (4)	0.0258 (17)	0.667 (7)
H5BA	−0.153061	1.040639	0.072191	0.031*	0.667 (7)
C6B	−0.1304 (8)	0.9961 (5)	0.1564 (3)	0.0209 (16)	0.667 (7)
C7B	−0.0605 (7)	0.9261 (4)	0.1610 (3)	0.0268 (14)	0.667 (7)
H7BA	−0.060254	0.890582	0.195945	0.032*	0.667 (7)
C8B	0.0037 (6)	0.9091 (4)	0.1185 (2)	0.0276 (12)	0.667 (7)
H8BA	0.002944	0.942997	0.082753	0.033*	0.667 (7)
N1B	0.1817 (5)	0.8225 (2)	0.10207 (19)	0.0291 (10)	0.667 (7)
C9B	0.0749 (6)	0.8374 (3)	0.12805 (19)	0.0269 (10)	0.667 (7)
C10B	0.0237 (4)	0.77673 (17)	0.17134 (15)	0.0293 (10)	0.667 (7)
H10B	−0.067534	0.776853	0.174888	0.035*	0.667 (7)
C11B	0.0995 (4)	0.7220 (2)	0.20555 (17)	0.0310 (10)	0.667 (7)
H11B	0.190427	0.723056	0.201807	0.037*	0.667 (7)
C12B	0.0539 (6)	0.6597 (2)	0.24877 (17)	0.0291 (10)	0.667 (7)
C13B	0.1395 (5)	0.6162 (3)	0.2913 (2)	0.0331 (11)	0.667 (7)
H13B	0.224929	0.627323	0.291609	0.040*	0.667 (7)
C14B	0.1013 (8)	0.5567 (4)	0.3331 (4)	0.0309 (17)	0.667 (7)
H14B	0.159726	0.528900	0.361364	0.037*	0.667 (7)
C15B	−0.0261 (14)	0.5392 (7)	0.3321 (7)	0.0276 (18)	0.667 (7)
C16B	−0.1120 (6)	0.5806 (4)	0.2896 (3)	0.0311 (15)	0.667 (7)
H16B	−0.195961	0.568073	0.288374	0.037*	0.667 (7)
C17B	−0.0728 (6)	0.6407 (3)	0.2489 (2)	0.0304 (10)	0.667 (7)
H17B	−0.132224	0.668952	0.221220	0.036*	0.667 (7)
C1X	−0.139 (3)	0.9949 (10)	0.2158 (6)	0.021 (3)	0.333 (7)
H1XB	−0.111834	0.963916	0.251090	0.025*	0.333 (7)
C2X	−0.212 (4)	1.0607 (11)	0.2108 (9)	0.029 (4)	0.333 (7)
H2XB	−0.233806	1.072327	0.243153	0.035*	0.333 (7)
C3X	−0.253 (2)	1.1094 (8)	0.1593 (8)	0.029 (4)	0.333 (7)
C4X	−0.221 (2)	1.0902 (8)	0.1111 (6)	0.026 (4)	0.333 (7)
H4XB	−0.247986	1.121596	0.075905	0.031*	0.333 (7)
C5X	−0.1507 (19)	1.0247 (8)	0.1159 (7)	0.026 (4)	0.333 (7)
H5XB	−0.131880	1.012595	0.083493	0.032*	0.333 (7)
C6X	−0.1057 (17)	0.9753 (8)	0.1680 (7)	0.023 (4)	0.333 (7)
C7X	−0.0213 (13)	0.9091 (8)	0.1718 (6)	0.030 (3)	0.333 (7)
H7XB	−0.010847	0.875995	0.207777	0.036*	0.333 (7)
C8X	0.0432 (11)	0.8893 (6)	0.1309 (4)	0.022 (2)	0.333 (7)
H8XB	0.029093	0.918740	0.093893	0.027*	0.333 (7)
N1X	0.2384 (10)	0.8148 (5)	0.1119 (4)	0.0275 (19)	0.333 (7)
C9X	0.1350 (11)	0.8235 (4)	0.1415 (4)	0.0262 (19)	0.333 (7)
C10X	0.1172 (8)	0.7579 (5)	0.1892 (3)	0.030 (2)	0.333 (7)
H10E	0.192881	0.727915	0.205173	0.036*	0.333 (7)
C11X	0.0016 (7)	0.7388 (3)	0.2107 (3)	0.032 (2)	0.333 (7)
H11E	−0.073871	0.770751	0.197430	0.039*	0.333 (7)
C12X	−0.0153 (12)	0.6696 (4)	0.2549 (3)	0.0274 (18)	0.333 (7)
C13X	0.0832 (11)	0.6316 (5)	0.2930 (4)	0.031 (2)	0.333 (7)
H13E	0.162299	0.649756	0.293077	0.038*	0.333 (7)
C14X	0.0608 (17)	0.5656 (9)	0.3311 (9)	0.040 (5)	0.333 (7)
H14E	0.126458	0.540056	0.356782	0.048*	0.333 (7)
C15X	−0.055 (3)	0.5364 (16)	0.3323 (16)	0.039 (6)	0.333 (7)
C16X	−0.1558 (12)	0.5768 (7)	0.2966 (7)	0.028 (3)	0.333 (7)
H16E	−0.237504	0.560458	0.298540	0.033*	0.333 (7)
C17X	−0.1335 (12)	0.6423 (5)	0.2579 (4)	0.034 (2)	0.333 (7)
H17E	−0.200591	0.668545	0.233116	0.040*	0.333 (7)
S1D	0.8699 (3)	0.79428 (15)	0.04235 (14)	0.0365 (7)	0.653 (15)
C19D	0.9873 (8)	0.7925 (4)	−0.0153 (4)	0.051 (2)	0.653 (15)
H19I	0.950782	0.825342	−0.050551	0.061*	0.653 (15)
H19J	1.069360	0.808008	−0.008995	0.061*	0.653 (15)
C20D	1.0154 (10)	0.7177 (4)	−0.0193 (5)	0.044 (4)	0.653 (15)
C21D	1.1364 (9)	0.6760 (6)	−0.0038 (8)	0.061 (4)	0.653 (15)
H21E	1.200316	0.692883	0.011566	0.073*	0.653 (15)
C22D	1.1633 (10)	0.6110 (5)	−0.0105 (6)	0.085 (4)	0.653 (15)
H22E	1.246292	0.584690	−0.001506	0.102*	0.653 (15)
C23D	1.0684 (8)	0.5845 (4)	−0.0306 (5)	0.074 (3)	0.653 (15)
H23E	1.087546	0.539982	−0.035108	0.088*	0.653 (15)
C24D	0.9478 (9)	0.6212 (6)	−0.0441 (5)	0.071 (3)	0.653 (15)
H24E	0.883543	0.602240	−0.057484	0.085*	0.653 (15)
C25D	0.9208 (10)	0.6879 (6)	−0.0376 (7)	0.054 (3)	0.653 (15)
H25E	0.836706	0.713090	−0.045780	0.065*	0.653 (15)
S1Y	0.8920 (8)	0.7789 (5)	0.0574 (5)	0.0813 (19)	0.347 (15)
C19Y	1.0241 (12)	0.7814 (8)	0.0076 (8)	0.054 (4)	0.347 (15)
H19G	1.013928	0.826836	−0.022623	0.065*	0.347 (15)
H19H	1.108093	0.776286	0.025658	0.065*	0.347 (15)
C20Y	1.0216 (16)	0.7214 (10)	−0.0157 (9)	0.044 (8)	0.347 (15)
C21Y	1.1406 (16)	0.6813 (10)	−0.0196 (13)	0.056 (6)	0.347 (15)
H21D	1.217987	0.693653	−0.009528	0.067*	0.347 (15)
C22Y	1.1474 (18)	0.6241 (9)	−0.0378 (9)	0.077 (6)	0.347 (15)
H22D	1.226880	0.594744	−0.036620	0.092*	0.347 (15)
C23Y	1.036 (2)	0.6105 (11)	−0.0579 (9)	0.090 (7)	0.347 (15)
H23D	1.038945	0.571969	−0.070840	0.109*	0.347 (15)
C24Y	0.9215 (19)	0.6529 (12)	−0.0588 (9)	0.068 (5)	0.347 (15)
H24D	0.845672	0.642475	−0.071739	0.082*	0.347 (15)
C25Y	0.913 (2)	0.7121 (10)	−0.0411 (12)	0.051 (4)	0.347 (15)
H25D	0.836440	0.744372	−0.046356	0.061*	0.347 (15)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1A	0.0301 (3)	0.0200 (2)	0.0393 (3)	−0.00488 (19)	0.0081 (2)	−0.0098 (2)
S2A	0.0309 (3)	0.0217 (2)	0.0313 (3)	−0.00635 (19)	0.0073 (2)	−0.0069 (2)
N1A	0.0334 (9)	0.0227 (8)	0.0307 (10)	−0.0076 (7)	0.0069 (8)	−0.0084 (7)
N2A	0.0315 (9)	0.0186 (9)	0.0308 (10)	−0.0053 (7)	0.0080 (8)	−0.0071 (7)
O1A	0.0435 (10)	0.0347 (9)	0.0599 (12)	0.0027 (7)	0.0104 (9)	−0.0222 (8)
O2A	0.0482 (10)	0.0340 (9)	0.0518 (12)	−0.0091 (8)	−0.0051 (9)	0.0102 (8)
C1A	0.0329 (11)	0.0358 (12)	0.0340 (12)	−0.0105 (9)	0.0066 (9)	−0.0164 (10)
C2A	0.0289 (11)	0.0418 (13)	0.0427 (14)	−0.0057 (9)	0.0079 (10)	−0.0220 (11)
C3A	0.0355 (12)	0.0335 (12)	0.0360 (13)	0.0008 (9)	0.0002 (10)	−0.0160 (10)
C4A	0.0425 (13)	0.0291 (11)	0.0336 (13)	−0.0061 (9)	0.0085 (10)	−0.0096 (10)
C5A	0.0345 (11)	0.0310 (11)	0.0292 (12)	−0.0043 (9)	0.0079 (9)	−0.0114 (9)
C6A	0.0308 (11)	0.0302 (11)	0.0236 (11)	−0.0048 (8)	0.0012 (9)	−0.0115 (9)
C7A	0.0345 (11)	0.0278 (11)	0.0247 (11)	−0.0080 (9)	0.0037 (9)	−0.0105 (9)
C8A	0.0357 (11)	0.0243 (10)	0.0255 (11)	−0.0065 (8)	0.0054 (9)	−0.0066 (9)
C9A	0.0334 (11)	0.0264 (10)	0.0248 (11)	−0.0044 (8)	0.0031 (9)	−0.0091 (9)
C10A	0.0355 (11)	0.0252 (10)	0.0288 (11)	−0.0063 (9)	0.0078 (9)	−0.0088 (9)
C11A	0.0356 (12)	0.0279 (11)	0.0344 (12)	−0.0074 (9)	0.0069 (10)	−0.0100 (9)
C12A	0.0370 (12)	0.0236 (10)	0.0344 (12)	−0.0033 (9)	0.0035 (10)	−0.0089 (9)
C13A	0.0355 (12)	0.0296 (11)	0.0458 (15)	−0.0045 (9)	−0.0003 (11)	−0.0102 (10)
C14A	0.0423 (13)	0.0287 (12)	0.0438 (15)	0.0006 (10)	−0.0083 (11)	−0.0043 (10)
C15A	0.0448 (13)	0.0235 (11)	0.0390 (14)	−0.0051 (9)	0.0014 (11)	−0.0015 (10)
C16A	0.0364 (12)	0.0304 (12)	0.0414 (14)	−0.0062 (9)	−0.0001 (10)	−0.0056 (10)
C17A	0.0369 (12)	0.0258 (11)	0.0335 (12)	−0.0035 (9)	−0.0018 (10)	−0.0036 (9)
C18A	0.0306 (11)	0.0233 (10)	0.0258 (11)	−0.0038 (8)	0.0009 (9)	−0.0090 (8)
C19A	0.0344 (12)	0.0324 (12)	0.0737 (19)	−0.0117 (10)	0.0225 (12)	−0.0260 (13)
C20A	0.0254 (10)	0.0238 (10)	0.0436 (13)	−0.0058 (8)	0.0105 (9)	−0.0119 (9)
C21A	0.0333 (12)	0.0342 (12)	0.0445 (15)	0.0024 (9)	−0.0027 (11)	−0.0050 (11)
C22A	0.0421 (13)	0.0490 (15)	0.0387 (14)	−0.0095 (11)	−0.0008 (11)	−0.0183 (12)
C23A	0.0412 (13)	0.0300 (12)	0.0452 (14)	−0.0088 (10)	0.0116 (11)	−0.0193 (11)
C24A	0.0448 (13)	0.0256 (11)	0.0402 (14)	0.0024 (10)	0.0022 (11)	−0.0064 (10)
C25A	0.0358 (12)	0.0361 (12)	0.0320 (12)	−0.0030 (9)	0.0021 (10)	−0.0138 (10)
C26A	0.0396 (15)	0.0581 (18)	0.103 (3)	−0.0019 (13)	0.0169 (16)	−0.0499 (19)
C27A	0.0535 (17)	0.0412 (15)	0.0609 (19)	−0.0163 (12)	−0.0006 (14)	0.0159 (13)
S1B	0.0543 (3)	0.0217 (3)	0.0302 (3)	−0.0108 (2)	0.0017 (3)	−0.0054 (2)
S2B	0.0332 (3)	0.0219 (2)	0.0328 (3)	−0.0084 (2)	−0.0018 (2)	−0.0040 (2)
N2B	0.0628 (14)	0.0239 (10)	0.0314 (11)	−0.0189 (9)	0.0156 (10)	−0.0112 (8)
O1B	0.0473 (11)	0.0752 (14)	0.0357 (10)	0.0109 (10)	−0.0045 (8)	−0.0181 (9)
O2B	0.0474 (10)	0.0287 (8)	0.0323 (9)	−0.0060 (7)	−0.0001 (7)	−0.0015 (7)
C18B	0.0459 (13)	0.0242 (10)	0.0245 (11)	−0.0113 (9)	−0.0045 (10)	−0.0072 (9)
C19B	0.0366 (13)	0.0252 (12)	0.0653 (18)	−0.0047 (9)	0.0082 (12)	−0.0087 (11)
C20B	0.0368 (12)	0.0258 (11)	0.0392 (13)	−0.0058 (9)	0.0057 (10)	−0.0032 (10)
C21B	0.0485 (15)	0.0496 (15)	0.0412 (15)	−0.0040 (12)	0.0010 (12)	−0.0063 (12)
C22B	0.0634 (19)	0.073 (2)	0.0441 (17)	−0.0195 (16)	0.0089 (14)	−0.0273 (15)
C23B	0.075 (2)	0.0416 (15)	0.0479 (17)	−0.0237 (14)	0.0275 (15)	−0.0219 (13)
C24B	0.0726 (19)	0.0271 (12)	0.0473 (16)	0.0031 (12)	0.0079 (14)	−0.0067 (11)
C25B	0.0520 (15)	0.0334 (13)	0.0436 (15)	0.0029 (11)	−0.0059 (12)	−0.0111 (11)
C26B	0.0617 (18)	0.070 (2)	0.0434 (17)	0.0083 (15)	−0.0038 (14)	−0.0234 (15)
C27B	0.0524 (15)	0.0433 (14)	0.0417 (15)	−0.0127 (12)	0.0022 (12)	−0.0095 (12)
S1C	0.0381 (3)	0.0262 (3)	0.0332 (3)	−0.0085 (2)	0.0095 (2)	−0.0076 (2)
S2C	0.0535 (4)	0.0247 (3)	0.0479 (4)	−0.0063 (2)	0.0203 (3)	−0.0055 (3)
N1C	0.0368 (10)	0.0285 (9)	0.0274 (10)	−0.0124 (8)	0.0036 (8)	−0.0062 (8)
N2C	0.0369 (10)	0.0225 (9)	0.0307 (10)	−0.0068 (7)	0.0037 (8)	−0.0051 (8)
O1C	0.0427 (9)	0.0333 (9)	0.0479 (11)	−0.0034 (7)	0.0099 (8)	−0.0113 (8)
O2C	0.0723 (14)	0.0424 (11)	0.0485 (12)	−0.0232 (10)	0.0037 (10)	0.0108 (9)
C1C	0.0398 (13)	0.0328 (12)	0.0324 (13)	−0.0032 (10)	0.0070 (10)	0.0007 (10)
C2C	0.0378 (12)	0.0419 (13)	0.0269 (12)	−0.0038 (10)	0.0039 (10)	−0.0047 (10)
C3C	0.0304 (11)	0.0306 (11)	0.0341 (12)	−0.0024 (9)	−0.0026 (9)	−0.0081 (9)
C4C	0.0413 (13)	0.0323 (12)	0.0354 (13)	−0.0034 (10)	0.0087 (11)	0.0022 (10)
C5C	0.0380 (12)	0.0365 (12)	0.0293 (12)	−0.0009 (10)	0.0068 (10)	−0.0014 (10)
C6C	0.0299 (11)	0.0331 (11)	0.0290 (12)	−0.0068 (9)	0.0004 (9)	−0.0056 (9)
C7C	0.0364 (12)	0.0270 (11)	0.0339 (12)	−0.0079 (9)	0.0025 (10)	−0.0032 (9)
C8C	0.0389 (12)	0.0277 (11)	0.0235 (11)	−0.0112 (9)	0.0031 (9)	−0.0039 (9)
C9C	0.0327 (11)	0.0291 (11)	0.0280 (11)	−0.0077 (9)	0.0017 (9)	−0.0092 (9)
C10C	0.0339 (11)	0.0321 (12)	0.0265 (11)	−0.0062 (9)	0.0078 (9)	−0.0063 (9)
C11C	0.0356 (12)	0.0317 (12)	0.0271 (12)	−0.0077 (9)	0.0042 (9)	−0.0071 (9)
C12C	0.0311 (11)	0.0310 (11)	0.0316 (12)	−0.0081 (9)	0.0002 (9)	−0.0052 (9)
C13C	0.0532 (15)	0.0320 (12)	0.0350 (13)	−0.0111 (11)	−0.0006 (11)	−0.0093 (10)
C14C	0.0563 (16)	0.0306 (12)	0.0463 (16)	−0.0123 (11)	−0.0056 (12)	−0.0066 (11)
C15C	0.0431 (14)	0.0374 (13)	0.0394 (14)	−0.0152 (11)	−0.0012 (11)	0.0034 (11)
C16C	0.0387 (13)	0.0445 (14)	0.0328 (13)	−0.0083 (10)	0.0061 (10)	−0.0030 (11)
C17C	0.0333 (11)	0.0330 (12)	0.0331 (13)	−0.0055 (9)	0.0036 (10)	−0.0065 (10)
C18C	0.0307 (11)	0.0403 (13)	0.0373 (13)	−0.0051 (9)	−0.0026 (10)	−0.0196 (10)
C19C	0.0370 (12)	0.0304 (11)	0.0377 (13)	−0.0084 (9)	0.0116 (10)	−0.0090 (10)
C20C	0.0329 (11)	0.0272 (11)	0.0285 (11)	−0.0073 (9)	0.0076 (9)	−0.0057 (9)
C21C	0.0338 (12)	0.0352 (13)	0.0499 (15)	−0.0066 (10)	−0.0005 (11)	−0.0106 (11)
C22C	0.0405 (14)	0.0351 (14)	0.072 (2)	0.0016 (11)	0.0072 (13)	−0.0111 (13)
C23C	0.0533 (16)	0.0315 (13)	0.0578 (17)	−0.0107 (11)	0.0216 (13)	−0.0182 (12)
C24C	0.0499 (15)	0.0432 (14)	0.0460 (15)	−0.0161 (11)	0.0081 (12)	−0.0226 (12)
C25C	0.0337 (12)	0.0391 (13)	0.0386 (14)	−0.0047 (10)	0.0020 (10)	−0.0106 (11)
C26C	0.0379 (13)	0.0456 (14)	0.0449 (15)	−0.0023 (11)	0.0025 (11)	−0.0192 (12)
C27C	0.105 (3)	0.0408 (17)	0.071 (2)	−0.0374 (18)	−0.011 (2)	0.0111 (15)
S2D	0.0492 (4)	0.0477 (4)	0.0563 (4)	−0.0066 (3)	0.0186 (3)	−0.0207 (3)
N1D	0.0320 (10)	0.0413 (11)	0.0354 (11)	−0.0110 (8)	−0.0014 (8)	−0.0079 (9)
N2D	0.0332 (10)	0.0341 (11)	0.0376 (11)	−0.0052 (8)	0.0027 (8)	−0.0106 (9)
O1D	0.0450 (10)	0.0380 (9)	0.0616 (12)	−0.0128 (8)	0.0166 (9)	−0.0233 (9)
O2D	0.0618 (12)	0.0322 (9)	0.0441 (11)	−0.0108 (8)	0.0040 (9)	−0.0033 (8)
C1D	0.0349 (12)	0.0310 (12)	0.0423 (14)	−0.0131 (9)	0.0062 (10)	−0.0098 (10)
C2D	0.0347 (12)	0.0392 (13)	0.0432 (14)	−0.0128 (10)	0.0095 (11)	−0.0124 (11)
C3D	0.0416 (13)	0.0306 (11)	0.0343 (13)	−0.0102 (10)	0.0081 (10)	−0.0109 (10)
C4D	0.0401 (13)	0.0372 (13)	0.0425 (14)	−0.0190 (10)	0.0108 (11)	−0.0129 (11)
C5D	0.0349 (12)	0.0365 (12)	0.0361 (13)	−0.0130 (10)	0.0101 (10)	−0.0098 (10)
C6D	0.0341 (11)	0.0335 (11)	0.0232 (11)	−0.0119 (9)	0.0021 (9)	−0.0045 (9)
C7D	0.0321 (11)	0.0299 (11)	0.0253 (11)	−0.0101 (9)	0.0016 (9)	−0.0044 (9)
C8D	0.0339 (11)	0.0347 (12)	0.0224 (11)	−0.0112 (9)	0.0008 (9)	−0.0039 (9)
C9D	0.0268 (11)	0.0372 (12)	0.0291 (12)	−0.0045 (9)	−0.0015 (9)	−0.0107 (10)
C10D	0.0300 (11)	0.0374 (12)	0.0298 (12)	−0.0061 (9)	−0.0007 (9)	−0.0069 (10)
C11D	0.0400 (13)	0.0374 (12)	0.0301 (12)	−0.0033 (10)	−0.0059 (10)	−0.0109 (10)
C12D	0.0401 (13)	0.0345 (12)	0.0321 (13)	−0.0044 (10)	−0.0061 (10)	−0.0071 (10)
C13D	0.0727 (19)	0.0376 (13)	0.0355 (14)	−0.0083 (12)	−0.0067 (13)	−0.0132 (11)
C14D	0.0716 (19)	0.0338 (13)	0.0421 (15)	−0.0105 (12)	−0.0076 (13)	−0.0111 (11)
C15D	0.0424 (13)	0.0351 (13)	0.0419 (14)	−0.0062 (10)	−0.0050 (11)	−0.0072 (11)
C16D	0.0382 (13)	0.0396 (13)	0.0360 (13)	−0.0058 (10)	0.0048 (10)	−0.0101 (11)
C17D	0.0334 (12)	0.0319 (12)	0.0401 (13)	−0.0034 (9)	0.0005 (10)	−0.0111 (10)
C18D	0.0307 (12)	0.0566 (16)	0.0632 (18)	0.0055 (11)	−0.0055 (12)	−0.0428 (14)
C26D	0.0476 (15)	0.0446 (15)	0.073 (2)	−0.0082 (12)	0.0203 (14)	−0.0268 (14)
C27D	0.073 (2)	0.0348 (14)	0.0557 (18)	−0.0164 (13)	−0.0096 (15)	−0.0062 (12)
C1B	0.034 (4)	0.028 (5)	0.017 (3)	−0.006 (3)	−0.003 (3)	0.003 (3)
C2B	0.031 (3)	0.036 (6)	0.028 (4)	−0.006 (5)	0.003 (3)	−0.017 (4)
C3B	0.031 (3)	0.038 (5)	0.026 (3)	−0.013 (4)	0.0024 (18)	−0.013 (3)
C4B	0.029 (2)	0.029 (4)	0.028 (3)	−0.005 (4)	0.0014 (18)	−0.007 (3)
C5B	0.025 (3)	0.032 (5)	0.018 (3)	−0.004 (4)	0.001 (2)	−0.005 (3)
C6B	0.023 (3)	0.023 (4)	0.014 (4)	−0.005 (2)	−0.002 (3)	−0.001 (3)
C7B	0.026 (3)	0.028 (4)	0.027 (3)	−0.010 (2)	0.006 (2)	−0.008 (2)
C8B	0.032 (3)	0.024 (3)	0.026 (3)	−0.007 (2)	−0.0022 (19)	−0.006 (2)
N1B	0.034 (2)	0.0267 (18)	0.028 (2)	−0.0109 (19)	0.0058 (19)	−0.0091 (15)
C9B	0.028 (2)	0.028 (2)	0.029 (2)	−0.009 (2)	0.0063 (18)	−0.0129 (17)
C10B	0.034 (2)	0.0270 (18)	0.029 (2)	−0.0110 (15)	0.0112 (16)	−0.0103 (16)
C11B	0.032 (2)	0.026 (2)	0.037 (2)	−0.0098 (19)	0.0076 (16)	−0.0130 (19)
C12B	0.031 (3)	0.0264 (19)	0.031 (2)	−0.0069 (18)	0.0028 (19)	−0.0100 (17)
C13B	0.029 (3)	0.032 (2)	0.040 (2)	−0.004 (2)	0.000 (2)	−0.0135 (18)
C14B	0.032 (4)	0.026 (3)	0.034 (3)	−0.004 (3)	−0.009 (3)	−0.007 (2)
C15B	0.036 (5)	0.020 (3)	0.026 (3)	−0.007 (3)	−0.005 (3)	−0.005 (2)
C16B	0.025 (3)	0.035 (3)	0.035 (3)	−0.011 (2)	0.003 (3)	−0.012 (2)
C17B	0.031 (3)	0.027 (2)	0.030 (2)	−0.005 (2)	−0.003 (2)	−0.0031 (16)
C1X	0.028 (7)	0.021 (8)	0.009 (5)	0.000 (5)	−0.003 (4)	0.000 (5)
C2X	0.047 (8)	0.016 (9)	0.022 (6)	−0.011 (7)	0.003 (4)	−0.001 (4)
C3X	0.019 (4)	0.019 (7)	0.053 (8)	−0.005 (5)	0.004 (4)	−0.017 (5)
C4X	0.031 (6)	0.027 (10)	0.021 (5)	−0.011 (9)	−0.001 (4)	−0.005 (6)
C5X	0.027 (6)	0.019 (8)	0.028 (9)	−0.001 (6)	−0.004 (5)	−0.003 (7)
C6X	0.027 (7)	0.018 (8)	0.014 (6)	−0.006 (5)	−0.010 (4)	0.011 (5)
C7X	0.030 (7)	0.025 (6)	0.044 (7)	−0.007 (4)	−0.001 (5)	−0.020 (5)
C8X	0.025 (6)	0.022 (7)	0.016 (5)	−0.010 (4)	0.004 (4)	0.001 (4)
N1X	0.032 (5)	0.023 (3)	0.030 (4)	−0.009 (4)	0.008 (4)	−0.012 (3)
C9X	0.027 (5)	0.025 (4)	0.033 (5)	−0.010 (4)	0.006 (4)	−0.017 (3)
C10X	0.032 (5)	0.027 (5)	0.035 (5)	−0.002 (3)	0.000 (3)	−0.014 (4)
C11X	0.035 (5)	0.027 (4)	0.035 (5)	0.003 (3)	0.001 (3)	−0.013 (3)
C12X	0.031 (5)	0.026 (4)	0.026 (4)	−0.008 (4)	0.010 (4)	−0.010 (3)
C13X	0.034 (6)	0.025 (5)	0.037 (5)	−0.011 (4)	0.007 (5)	−0.011 (4)
C14X	0.043 (11)	0.041 (7)	0.028 (5)	0.010 (7)	−0.018 (7)	−0.006 (4)
C15X	0.047 (12)	0.034 (8)	0.044 (9)	−0.015 (7)	0.007 (8)	−0.020 (7)
C16X	0.028 (6)	0.015 (4)	0.034 (5)	−0.006 (4)	0.008 (5)	0.000 (3)
C17X	0.034 (6)	0.028 (4)	0.036 (5)	0.000 (4)	0.002 (4)	−0.008 (3)
S1D	0.0330 (8)	0.0158 (8)	0.0538 (12)	0.0001 (6)	0.0177 (7)	−0.0066 (7)
C19D	0.046 (4)	0.040 (3)	0.061 (4)	−0.007 (3)	0.028 (3)	−0.012 (3)
C20D	0.041 (7)	0.025 (4)	0.055 (6)	0.000 (4)	0.004 (4)	−0.001 (4)
C21D	0.043 (4)	0.054 (5)	0.088 (10)	0.013 (4)	−0.018 (4)	−0.034 (6)
C22D	0.057 (4)	0.044 (4)	0.149 (11)	0.006 (3)	−0.009 (5)	−0.029 (5)
C23D	0.070 (4)	0.052 (4)	0.110 (7)	−0.029 (3)	0.043 (5)	−0.039 (4)
C24D	0.071 (6)	0.087 (7)	0.069 (6)	−0.054 (5)	0.016 (4)	−0.030 (5)
C25D	0.036 (3)	0.046 (6)	0.066 (5)	−0.007 (4)	−0.001 (3)	0.001 (6)
S1Y	0.040 (2)	0.055 (3)	0.114 (4)	−0.0129 (18)	0.018 (2)	0.020 (3)
C19Y	0.028 (5)	0.041 (6)	0.098 (12)	−0.013 (4)	0.019 (6)	−0.030 (8)
C20Y	0.029 (11)	0.061 (13)	0.053 (11)	−0.025 (8)	0.028 (8)	−0.032 (9)
C21Y	0.050 (8)	0.041 (7)	0.075 (14)	−0.031 (7)	−0.004 (6)	−0.006 (6)
C22Y	0.070 (9)	0.039 (7)	0.120 (16)	0.013 (6)	−0.013 (9)	−0.030 (9)
C23Y	0.133 (19)	0.078 (12)	0.088 (13)	−0.067 (13)	0.035 (12)	−0.048 (10)
C24Y	0.082 (10)	0.080 (13)	0.059 (10)	−0.054 (10)	0.020 (7)	−0.028 (10)
C25Y	0.043 (7)	0.041 (10)	0.055 (7)	−0.007 (6)	−0.007 (5)	0.003 (9)

Geometric parameters (Å, º) top

S1A—C18A	1.760 (2)	C24C—H24C	0.9300
S1A—C19A	1.814 (2)	C25C—H25C	0.9300
S2A—C18A	1.661 (2)	C26C—H26G	0.9600
N1A—C9A	1.298 (3)	C26C—H26H	0.9600
N1A—N2A	1.371 (3)	C26C—H26I	0.9600
N2A—C18A	1.344 (3)	C27C—H27G	0.9600
N2A—H1N2	0.81 (3)	C27C—H27H	0.9600
O1A—C3A	1.367 (3)	C27C—H27I	0.9600
O1A—C26A	1.414 (3)	S2D—C18D	1.621 (3)
O2A—C15A	1.369 (3)	N1D—C9D	1.317 (3)
O2A—C27A	1.435 (3)	N1D—N2D	1.354 (3)
C1A—C6A	1.384 (3)	N2D—C18D	1.367 (3)
C1A—C2A	1.391 (3)	N2D—H4N2	0.91 (4)
C1A—H1AA	0.9300	O1D—C3D	1.367 (3)
C2A—C3A	1.386 (3)	O1D—C26D	1.428 (3)
C2A—H2AA	0.9300	O2D—C15D	1.366 (3)
C3A—C4A	1.389 (3)	O2D—C27D	1.434 (3)
C4A—C5A	1.375 (3)	C1D—C2D	1.382 (3)
C4A—H4AA	0.9300	C1D—C6D	1.393 (3)
C5A—C6A	1.405 (3)	C1D—H1DA	0.9300
C5A—H5AA	0.9300	C2D—C3D	1.391 (3)
C6A—C7A	1.464 (3)	C2D—H2DA	0.9300
C7A—C8A	1.332 (3)	C3D—C4D	1.391 (3)
C7A—H7AA	0.9300	C4D—C5D	1.373 (3)
C8A—C9A	1.462 (3)	C4D—H4DA	0.9300
C8A—H8AA	0.9300	C5D—C6D	1.402 (3)
C9A—C10A	1.476 (3)	C5D—H5DA	0.9300
C10A—C11A	1.337 (3)	C6D—C7D	1.458 (3)
C10A—H10A	0.9300	C7D—C8D	1.340 (3)
C11A—C12A	1.467 (3)	C7D—H7DA	0.9300
C11A—H11A	0.9300	C8D—C9D	1.463 (3)
C12A—C17A	1.397 (3)	C8D—H8DA	0.9300
C12A—C13A	1.398 (3)	C9D—C10D	1.471 (3)
C13A—C14A	1.380 (3)	C10D—C11D	1.337 (3)
C13A—H13A	0.9300	C10D—H10D	0.9300
C14A—C15A	1.392 (4)	C11D—C12D	1.461 (3)
C14A—H14A	0.9300	C11D—H11D	0.9300
C15A—C16A	1.390 (3)	C12D—C13D	1.395 (3)
C16A—C17A	1.390 (3)	C12D—C17D	1.403 (4)
C16A—H16A	0.9300	C13D—C14D	1.380 (4)
C17A—H17A	0.9300	C13D—H13D	0.9300
C19A—C20A	1.508 (3)	C14D—C15D	1.385 (4)
C19A—H19A	0.9700	C14D—H14D	0.9300
C19A—H19B	0.9700	C15D—C16D	1.396 (4)
C20A—C21A	1.383 (4)	C16D—C17D	1.378 (3)
C20A—C25A	1.391 (3)	C16D—H16D	0.9300
C21A—C22A	1.381 (4)	C17D—H17D	0.9300
C21A—H21A	0.9300	C18D—S1D	1.709 (4)
C22A—C23A	1.378 (4)	C18D—S1Y	2.032 (11)
C22A—H22A	0.9300	C26D—H26J	0.9600
C23A—C24A	1.372 (4)	C26D—H26K	0.9600
C23A—H23A	0.9300	C26D—H26L	0.9600
C24A—C25A	1.389 (3)	C27D—H27J	0.9600
C24A—H24A	0.9300	C27D—H27K	0.9600
C25A—H25A	0.9300	C27D—H27L	0.9600
C26A—H26A	0.9600	C1B—C2B	1.382 (9)
C26A—H26B	0.9600	C1B—C6B	1.396 (7)
C26A—H26C	0.9600	C1B—H1BA	0.9300
C27A—H27A	0.9600	C2B—C3B	1.384 (8)
C27A—H27B	0.9600	C2B—H2BA	0.9300
C27A—H27C	0.9600	C3B—C4B	1.397 (8)
S1B—C18B	1.755 (2)	C4B—C5B	1.381 (7)
S1B—C19B	1.804 (3)	C4B—H4BA	0.9300
S2B—C18B	1.657 (2)	C5B—C6B	1.396 (7)
N2B—C18B	1.348 (3)	C5B—H5BA	0.9300
N2B—N1X	1.393 (9)	C6B—C7B	1.454 (7)
N2B—N1B	1.402 (5)	C7B—C8B	1.342 (7)
N2B—H2N2	0.82 (3)	C7B—H7BA	0.9300
O1B—C3B	1.248 (9)	C8B—C9B	1.466 (6)
O1B—C26B	1.423 (3)	C8B—H8BA	0.9300
O1B—C3X	1.613 (16)	N1B—C9B	1.292 (6)
O2B—C15X	1.309 (19)	C9B—C10B	1.473 (5)
O2B—C15B	1.406 (9)	C10B—C11B	1.325 (6)
O2B—C27B	1.426 (3)	C10B—H10B	0.9300
C19B—C20B	1.509 (3)	C11B—C12B	1.468 (6)
C19B—H19C	0.9700	C11B—H11B	0.9300
C19B—H19D	0.9700	C12B—C13B	1.394 (7)
C20B—C21B	1.375 (4)	C12B—C17B	1.396 (6)
C20B—C25B	1.384 (3)	C13B—C14B	1.390 (7)
C21B—C22B	1.381 (4)	C13B—H13B	0.9300
C21B—H21B	0.9300	C14B—C15B	1.395 (9)
C22B—C23B	1.369 (5)	C14B—H14B	0.9300
C22B—H22B	0.9300	C15B—C16B	1.384 (8)
C23B—C24B	1.372 (4)	C16B—C17B	1.389 (7)
C23B—H23B	0.9300	C16B—H16B	0.9300
C24B—C25B	1.388 (4)	C17B—H17B	0.9300
C24B—H24B	0.9300	C1X—C2X	1.390 (14)
C25B—H25B	0.9300	C1X—C6X	1.400 (13)
C26B—H26D	0.9600	C1X—H1XB	0.9300
C26B—H26E	0.9600	C2X—C3X	1.385 (14)
C26B—H26F	0.9600	C2X—H2XB	0.9300
C27B—H27D	0.9600	C3X—C4X	1.403 (14)
C27B—H27E	0.9600	C4X—C5X	1.377 (12)
C27B—H27F	0.9600	C4X—H4XB	0.9300
S1C—C18C	1.763 (2)	C5X—C6X	1.412 (12)
S1C—C19C	1.825 (2)	C5X—H5XB	0.9300
S2C—C18C	1.648 (3)	C6X—C7X	1.456 (12)
N1C—C9C	1.314 (3)	C7X—C8X	1.336 (12)
N1C—N2C	1.362 (3)	C7X—H7XB	0.9300
N2C—C18C	1.352 (3)	C8X—C9X	1.463 (11)
N2C—H3N2	0.91 (3)	C8X—H8XB	0.9300
O1C—C3C	1.370 (3)	N1X—C9X	1.284 (11)
O1C—C26C	1.427 (3)	C9X—C10X	1.482 (11)
O2C—C15C	1.366 (3)	C10X—C11X	1.321 (10)
O2C—C27C	1.436 (4)	C10X—H10E	0.9300
C1C—C2C	1.380 (3)	C11X—C12X	1.486 (9)
C1C—C6C	1.389 (3)	C11X—H11E	0.9300
C1C—H1CA	0.9300	C12X—C17X	1.379 (11)
C2C—C3C	1.382 (3)	C12X—C13X	1.387 (12)
C2C—H2CA	0.9300	C13X—C14X	1.390 (13)
C3C—C4C	1.386 (3)	C13X—H13E	0.9300
C4C—C5C	1.375 (3)	C14X—C15X	1.387 (15)
C4C—H4CA	0.9300	C14X—H14E	0.9300
C5C—C6C	1.400 (3)	C15X—C16X	1.378 (14)
C5C—H5CA	0.9300	C16X—C17X	1.388 (13)
C6C—C7C	1.466 (3)	C16X—H16E	0.9300
C7C—C8C	1.331 (3)	C17X—H17E	0.9300
C7C—H7CA	0.9300	S1D—C19D	1.841 (6)
C8C—C9C	1.460 (3)	C19D—C20D	1.520 (8)
C8C—H8CA	0.9300	C19D—H19I	0.9700
C9C—C10C	1.476 (3)	C19D—H19J	0.9700
C10C—C11C	1.324 (3)	C20D—C25D	1.375 (10)
C10C—H10C	0.9300	C20D—C21D	1.388 (8)
C11C—C12C	1.471 (3)	C21D—C22D	1.358 (9)
C11C—H11C	0.9300	C21D—H21E	0.9300
C12C—C13C	1.392 (3)	C22D—C23D	1.359 (11)
C12C—C17C	1.398 (3)	C22D—H22E	0.9300
C13C—C14C	1.393 (4)	C23D—C24D	1.342 (13)
C13C—H13C	0.9300	C23D—H23E	0.9300
C14C—C15C	1.373 (4)	C24D—C25D	1.390 (11)
C14C—H14C	0.9300	C24D—H24E	0.9300
C15C—C16C	1.394 (4)	C25D—H25E	0.9300
C16C—C17C	1.376 (3)	S1Y—C19Y	1.785 (12)
C16C—H16C	0.9300	C19Y—C20Y	1.508 (13)
C17C—H17C	0.9300	C19Y—H19G	0.9700
C19C—C20C	1.506 (3)	C19Y—H19H	0.9700
C19C—H19E	0.9700	C20Y—C25Y	1.373 (14)
C19C—H19F	0.9700	C20Y—C21Y	1.378 (13)
C20C—C25C	1.390 (3)	C21Y—C22Y	1.362 (13)
C20C—C21C	1.391 (3)	C21Y—H21D	0.9300
C21C—C22C	1.384 (4)	C22Y—C23Y	1.367 (16)
C21C—H21C	0.9300	C22Y—H22D	0.9300
C22C—C23C	1.375 (4)	C23Y—C24Y	1.341 (18)
C22C—H22C	0.9300	C23Y—H23D	0.9300
C23C—C24C	1.369 (4)	C24Y—C25Y	1.389 (15)
C23C—H23C	0.9300	C24Y—H24D	0.9300
C24C—C25C	1.385 (3)	C25Y—H25D	0.9300

C18A—S1A—C19A	101.27 (10)	H26H—C26C—H26I	109.5
C9A—N1A—N2A	120.07 (17)	O2C—C27C—H27G	109.5
C18A—N2A—N1A	118.15 (17)	O2C—C27C—H27H	109.5
C18A—N2A—H1N2	115.8 (19)	H27G—C27C—H27H	109.5
N1A—N2A—H1N2	126.1 (19)	O2C—C27C—H27I	109.5
C3A—O1A—C26A	118.0 (2)	H27G—C27C—H27I	109.5
C15A—O2A—C27A	117.6 (2)	H27H—C27C—H27I	109.5
C6A—C1A—C2A	122.6 (2)	C9D—N1D—N2D	117.5 (2)
C6A—C1A—H1AA	118.7	N1D—N2D—C18D	119.7 (2)
C2A—C1A—H1AA	118.7	N1D—N2D—H4N2	125 (2)
C3A—C2A—C1A	118.7 (2)	C18D—N2D—H4N2	115 (2)
C3A—C2A—H2AA	120.6	C3D—O1D—C26D	117.54 (19)
C1A—C2A—H2AA	120.6	C15D—O2D—C27D	117.7 (2)
O1A—C3A—C2A	125.1 (2)	C2D—C1D—C6D	122.9 (2)
O1A—C3A—C4A	115.0 (2)	C2D—C1D—H1DA	118.5
C2A—C3A—C4A	119.8 (2)	C6D—C1D—H1DA	118.5
C5A—C4A—C3A	120.7 (2)	C1D—C2D—C3D	118.7 (2)
C5A—C4A—H4AA	119.7	C1D—C2D—H2DA	120.7
C3A—C4A—H4AA	119.7	C3D—C2D—H2DA	120.7
C4A—C5A—C6A	120.8 (2)	O1D—C3D—C4D	116.1 (2)
C4A—C5A—H5AA	119.6	O1D—C3D—C2D	124.2 (2)
C6A—C5A—H5AA	119.6	C4D—C3D—C2D	119.7 (2)
C1A—C6A—C5A	117.3 (2)	C5D—C4D—C3D	120.6 (2)
C1A—C6A—C7A	119.8 (2)	C5D—C4D—H4DA	119.7
C5A—C6A—C7A	122.84 (19)	C3D—C4D—H4DA	119.7
C8A—C7A—C6A	127.2 (2)	C4D—C5D—C6D	121.2 (2)
C8A—C7A—H7AA	116.4	C4D—C5D—H5DA	119.4
C6A—C7A—H7AA	116.4	C6D—C5D—H5DA	119.4
C7A—C8A—C9A	125.1 (2)	C1D—C6D—C5D	116.8 (2)
C7A—C8A—H8AA	117.5	C1D—C6D—C7D	119.51 (19)
C9A—C8A—H8AA	117.5	C5D—C6D—C7D	123.6 (2)
N1A—C9A—C8A	125.80 (19)	C8D—C7D—C6D	128.0 (2)
N1A—C9A—C10A	114.22 (18)	C8D—C7D—H7DA	116.0
C8A—C9A—C10A	119.91 (19)	C6D—C7D—H7DA	116.0
C11A—C10A—C9A	122.3 (2)	C7D—C8D—C9D	123.8 (2)
C11A—C10A—H10A	118.9	C7D—C8D—H8DA	118.1
C9A—C10A—H10A	118.9	C9D—C8D—H8DA	118.1
C10A—C11A—C12A	126.6 (2)	N1D—C9D—C8D	126.3 (2)
C10A—C11A—H11A	116.7	N1D—C9D—C10D	114.7 (2)
C12A—C11A—H11A	116.7	C8D—C9D—C10D	118.9 (2)
C17A—C12A—C13A	117.3 (2)	C11D—C10D—C9D	125.1 (2)
C17A—C12A—C11A	123.2 (2)	C11D—C10D—H10D	117.5
C13A—C12A—C11A	119.5 (2)	C9D—C10D—H10D	117.5
C14A—C13A—C12A	121.7 (2)	C10D—C11D—C12D	125.8 (2)
C14A—C13A—H13A	119.2	C10D—C11D—H11D	117.1
C12A—C13A—H13A	119.2	C12D—C11D—H11D	117.1
C13A—C14A—C15A	119.9 (2)	C13D—C12D—C17D	116.7 (2)
C13A—C14A—H14A	120.0	C13D—C12D—C11D	120.4 (2)
C15A—C14A—H14A	120.0	C17D—C12D—C11D	122.9 (2)
O2A—C15A—C16A	124.4 (2)	C14D—C13D—C12D	122.4 (3)
O2A—C15A—C14A	115.8 (2)	C14D—C13D—H13D	118.8
C16A—C15A—C14A	119.8 (2)	C12D—C13D—H13D	118.8
C17A—C16A—C15A	119.5 (2)	C13D—C14D—C15D	119.8 (2)
C17A—C16A—H16A	120.3	C13D—C14D—H14D	120.1
C15A—C16A—H16A	120.3	C15D—C14D—H14D	120.1
C16A—C17A—C12A	121.8 (2)	O2D—C15D—C14D	125.0 (2)
C16A—C17A—H17A	119.1	O2D—C15D—C16D	115.7 (2)
C12A—C17A—H17A	119.1	C14D—C15D—C16D	119.3 (2)
N2A—C18A—S2A	121.55 (15)	C17D—C16D—C15D	120.1 (2)
N2A—C18A—S1A	112.85 (15)	C17D—C16D—H16D	120.0
S2A—C18A—S1A	125.60 (13)	C15D—C16D—H16D	120.0
C20A—C19A—S1A	109.27 (15)	C16D—C17D—C12D	121.7 (2)
C20A—C19A—H19A	109.8	C16D—C17D—H17D	119.1
S1A—C19A—H19A	109.8	C12D—C17D—H17D	119.1
C20A—C19A—H19B	109.8	N2D—C18D—S2D	122.8 (2)
S1A—C19A—H19B	109.8	N2D—C18D—S1D	112.9 (2)
H19A—C19A—H19B	108.3	S2D—C18D—S1D	124.23 (17)
C21A—C20A—C25A	118.5 (2)	N2D—C18D—S1Y	109.0 (3)
C21A—C20A—C19A	119.8 (2)	S2D—C18D—S1Y	128.0 (2)
C25A—C20A—C19A	121.7 (2)	O1D—C26D—H26J	109.5
C22A—C21A—C20A	121.2 (2)	O1D—C26D—H26K	109.5
C22A—C21A—H21A	119.4	H26J—C26D—H26K	109.5
C20A—C21A—H21A	119.4	O1D—C26D—H26L	109.5
C23A—C22A—C21A	119.9 (2)	H26J—C26D—H26L	109.5
C23A—C22A—H22A	120.1	H26K—C26D—H26L	109.5
C21A—C22A—H22A	120.1	O2D—C27D—H27J	109.5
C24A—C23A—C22A	119.8 (2)	O2D—C27D—H27K	109.5
C24A—C23A—H23A	120.1	H27J—C27D—H27K	109.5
C22A—C23A—H23A	120.1	O2D—C27D—H27L	109.5
C23A—C24A—C25A	120.6 (2)	H27J—C27D—H27L	109.5
C23A—C24A—H24A	119.7	H27K—C27D—H27L	109.5
C25A—C24A—H24A	119.7	C2B—C1B—C6B	123.5 (7)
C24A—C25A—C20A	120.0 (2)	C2B—C1B—H1BA	118.2
C24A—C25A—H25A	120.0	C6B—C1B—H1BA	118.2
C20A—C25A—H25A	120.0	C1B—C2B—C3B	118.2 (7)
O1A—C26A—H26A	109.5	C1B—C2B—H2BA	120.9
O1A—C26A—H26B	109.5	C3B—C2B—H2BA	120.9
H26A—C26A—H26B	109.5	O1B—C3B—C2B	125.1 (7)
O1A—C26A—H26C	109.5	O1B—C3B—C4B	114.9 (7)
H26A—C26A—H26C	109.5	C2B—C3B—C4B	119.8 (7)
H26B—C26A—H26C	109.5	C5B—C4B—C3B	120.8 (7)
O2A—C27A—H27A	109.5	C5B—C4B—H4BA	119.6
O2A—C27A—H27B	109.5	C3B—C4B—H4BA	119.6
H27A—C27A—H27B	109.5	C4B—C5B—C6B	120.7 (7)
O2A—C27A—H27C	109.5	C4B—C5B—H5BA	119.6
H27A—C27A—H27C	109.5	C6B—C5B—H5BA	119.6
H27B—C27A—H27C	109.5	C5B—C6B—C1B	116.8 (7)
C18B—S1B—C19B	101.73 (11)	C5B—C6B—C7B	125.0 (6)
C18B—N2B—N1X	107.4 (4)	C1B—C6B—C7B	118.1 (7)
C18B—N2B—N1B	122.2 (3)	C8B—C7B—C6B	124.7 (6)
C18B—N2B—H2N2	115.3 (19)	C8B—C7B—H7BA	117.7
N1X—N2B—H2N2	133 (2)	C6B—C7B—H7BA	117.7
N1B—N2B—H2N2	122.3 (19)	C7B—C8B—C9B	120.4 (5)
C3B—O1B—C26B	117.6 (4)	C7B—C8B—H8BA	119.8
C26B—O1B—C3X	116.9 (7)	C9B—C8B—H8BA	119.8
C15X—O2B—C27B	108.6 (9)	C9B—N1B—N2B	121.8 (4)
C15B—O2B—C27B	121.0 (4)	N1B—C9B—C8B	125.4 (4)
N2B—C18B—S2B	122.09 (17)	N1B—C9B—C10B	116.2 (4)
N2B—C18B—S1B	112.17 (16)	C8B—C9B—C10B	118.4 (4)
S2B—C18B—S1B	125.72 (14)	C11B—C10B—C9B	124.1 (4)
C20B—C19B—S1B	107.82 (16)	C11B—C10B—H10B	117.9
C20B—C19B—H19C	110.1	C9B—C10B—H10B	117.9
S1B—C19B—H19C	110.1	C10B—C11B—C12B	126.4 (4)
C20B—C19B—H19D	110.1	C10B—C11B—H11B	116.8
S1B—C19B—H19D	110.1	C12B—C11B—H11B	116.8
H19C—C19B—H19D	108.5	C13B—C12B—C17B	117.4 (4)
C21B—C20B—C25B	118.5 (2)	C13B—C12B—C11B	119.9 (4)
C21B—C20B—C19B	120.1 (2)	C17B—C12B—C11B	122.7 (4)
C25B—C20B—C19B	121.4 (2)	C14B—C13B—C12B	122.1 (5)
C20B—C21B—C22B	121.0 (3)	C14B—C13B—H13B	118.9
C20B—C21B—H21B	119.5	C12B—C13B—H13B	118.9
C22B—C21B—H21B	119.5	C13B—C14B—C15B	119.0 (7)
C23B—C22B—C21B	120.4 (3)	C13B—C14B—H14B	120.5
C23B—C22B—H22B	119.8	C15B—C14B—H14B	120.5
C21B—C22B—H22B	119.8	C16B—C15B—C14B	120.0 (7)
C22B—C23B—C24B	119.2 (3)	C16B—C15B—O2B	123.7 (8)
C22B—C23B—H23B	120.4	C14B—C15B—O2B	116.1 (6)
C24B—C23B—H23B	120.4	C15B—C16B—C17B	120.1 (6)
C23B—C24B—C25B	120.6 (3)	C15B—C16B—H16B	120.0
C23B—C24B—H24B	119.7	C17B—C16B—H16B	120.0
C25B—C24B—H24B	119.7	C16B—C17B—C12B	121.3 (4)
C20B—C25B—C24B	120.2 (3)	C16B—C17B—H17B	119.3
C20B—C25B—H25B	119.9	C12B—C17B—H17B	119.3
C24B—C25B—H25B	119.9	C2X—C1X—C6X	120.2 (13)
O1B—C26B—H26D	109.5	C2X—C1X—H1XB	119.9
O1B—C26B—H26E	109.5	C6X—C1X—H1XB	119.9
H26D—C26B—H26E	109.5	C3X—C2X—C1X	122.4 (15)
O1B—C26B—H26F	109.5	C3X—C2X—H2XB	118.8
H26D—C26B—H26F	109.5	C1X—C2X—H2XB	118.8
H26E—C26B—H26F	109.5	C2X—C3X—C4X	118.0 (14)
O2B—C27B—H27D	109.5	C2X—C3X—O1B	123.5 (13)
O2B—C27B—H27E	109.5	C4X—C3X—O1B	117.8 (13)
H27D—C27B—H27E	109.5	C5X—C4X—C3X	119.9 (13)
O2B—C27B—H27F	109.5	C5X—C4X—H4XB	120.1
H27D—C27B—H27F	109.5	C3X—C4X—H4XB	120.1
H27E—C27B—H27F	109.5	C4X—C5X—C6X	122.6 (14)
C18C—S1C—C19C	100.52 (11)	C4X—C5X—H5XB	118.7
C9C—N1C—N2C	119.70 (18)	C6X—C5X—H5XB	118.7
C18C—N2C—N1C	118.99 (19)	C1X—C6X—C5X	116.9 (12)
C18C—N2C—H3N2	110 (2)	C1X—C6X—C7X	121.1 (13)
N1C—N2C—H3N2	131 (2)	C5X—C6X—C7X	121.9 (13)
C3C—O1C—C26C	117.62 (18)	C8X—C7X—C6X	129.0 (13)
C15C—O2C—C27C	116.8 (3)	C8X—C7X—H7XB	115.5
C2C—C1C—C6C	122.4 (2)	C6X—C7X—H7XB	115.5
C2C—C1C—H1CA	118.8	C7X—C8X—C9X	123.2 (10)
C6C—C1C—H1CA	118.8	C7X—C8X—H8XB	118.4
C1C—C2C—C3C	119.4 (2)	C9X—C8X—H8XB	118.4
C1C—C2C—H2CA	120.3	C9X—N1X—N2B	111.3 (7)
C3C—C2C—H2CA	120.3	N1X—C9X—C8X	125.6 (8)
O1C—C3C—C2C	124.0 (2)	N1X—C9X—C10X	112.0 (8)
O1C—C3C—C4C	116.7 (2)	C8X—C9X—C10X	122.3 (8)
C2C—C3C—C4C	119.2 (2)	C11X—C10X—C9X	124.8 (8)
C5C—C4C—C3C	121.0 (2)	C11X—C10X—H10E	117.6
C5C—C4C—H4CA	119.5	C9X—C10X—H10E	117.6
C3C—C4C—H4CA	119.5	C10X—C11X—C12X	124.1 (8)
C4C—C5C—C6C	120.7 (2)	C10X—C11X—H11E	118.0
C4C—C5C—H5CA	119.7	C12X—C11X—H11E	118.0
C6C—C5C—H5CA	119.7	C17X—C12X—C13X	119.0 (7)
C1C—C6C—C5C	117.2 (2)	C17X—C12X—C11X	118.6 (8)
C1C—C6C—C7C	118.6 (2)	C13X—C12X—C11X	122.5 (9)
C5C—C6C—C7C	124.2 (2)	C12X—C13X—C14X	118.4 (10)
C8C—C7C—C6C	127.7 (2)	C12X—C13X—H13E	120.8
C8C—C7C—H7CA	116.2	C14X—C13X—H13E	120.8
C6C—C7C—H7CA	116.2	C15X—C14X—C13X	122.7 (13)
C7C—C8C—C9C	124.3 (2)	C15X—C14X—H14E	118.6
C7C—C8C—H8CA	117.8	C13X—C14X—H14E	118.6
C9C—C8C—H8CA	117.8	O2B—C15X—C16X	130.1 (16)
N1C—C9C—C8C	126.8 (2)	O2B—C15X—C14X	111.3 (13)
N1C—C9C—C10C	114.27 (19)	C16X—C15X—C14X	118.2 (15)
C8C—C9C—C10C	118.89 (19)	C15X—C16X—C17X	119.3 (12)
C11C—C10C—C9C	124.9 (2)	C15X—C16X—H16E	120.3
C11C—C10C—H10C	117.5	C17X—C16X—H16E	120.3
C9C—C10C—H10C	117.5	C12X—C17X—C16X	122.2 (9)
C10C—C11C—C12C	125.9 (2)	C12X—C17X—H17E	118.9
C10C—C11C—H11C	117.1	C16X—C17X—H17E	118.9
C12C—C11C—H11C	117.1	C18D—S1D—C19D	101.7 (3)
C13C—C12C—C17C	117.3 (2)	C20D—C19D—S1D	110.8 (6)
C13C—C12C—C11C	119.6 (2)	C20D—C19D—H19I	109.5
C17C—C12C—C11C	123.0 (2)	S1D—C19D—H19I	109.5
C12C—C13C—C14C	121.8 (2)	C20D—C19D—H19J	109.5
C12C—C13C—H13C	119.1	S1D—C19D—H19J	109.5
C14C—C13C—H13C	119.1	H19I—C19D—H19J	108.1
C15C—C14C—C13C	119.6 (2)	C25D—C20D—C21D	116.9 (7)
C15C—C14C—H14C	120.2	C25D—C20D—C19D	121.2 (7)
C13C—C14C—H14C	120.2	C21D—C20D—C19D	121.9 (8)
O2C—C15C—C14C	125.2 (2)	C22D—C21D—C20D	121.4 (9)
O2C—C15C—C16C	115.1 (2)	C22D—C21D—H21E	119.3
C14C—C15C—C16C	119.7 (2)	C20D—C21D—H21E	119.3
C17C—C16C—C15C	120.3 (2)	C21D—C22D—C23D	119.7 (8)
C17C—C16C—H16C	119.8	C21D—C22D—H22E	120.2
C15C—C16C—H16C	119.8	C23D—C22D—H22E	120.2
C16C—C17C—C12C	121.2 (2)	C24D—C23D—C22D	121.6 (7)
C16C—C17C—H17C	119.4	C24D—C23D—H23E	119.2
C12C—C17C—H17C	119.4	C22D—C23D—H23E	119.2
N2C—C18C—S2C	122.25 (18)	C23D—C24D—C25D	118.6 (8)
N2C—C18C—S1C	113.37 (18)	C23D—C24D—H24E	120.7
S2C—C18C—S1C	124.37 (14)	C25D—C24D—H24E	120.7
C20C—C19C—S1C	108.63 (15)	C20D—C25D—C24D	121.6 (8)
C20C—C19C—H19E	110.0	C20D—C25D—H25E	119.2
S1C—C19C—H19E	110.0	C24D—C25D—H25E	119.2
C20C—C19C—H19F	110.0	C19Y—S1Y—C18D	96.7 (5)
S1C—C19C—H19F	110.0	C20Y—C19Y—S1Y	109.0 (9)
H19E—C19C—H19F	108.3	C20Y—C19Y—H19G	109.9
C25C—C20C—C21C	118.6 (2)	S1Y—C19Y—H19G	109.9
C25C—C20C—C19C	120.9 (2)	C20Y—C19Y—H19H	109.9
C21C—C20C—C19C	120.5 (2)	S1Y—C19Y—H19H	109.9
C22C—C21C—C20C	120.5 (2)	H19G—C19Y—H19H	108.3
C22C—C21C—H21C	119.8	C25Y—C20Y—C21Y	118.4 (14)
C20C—C21C—H21C	119.8	C25Y—C20Y—C19Y	123.5 (14)
C23C—C22C—C21C	120.3 (2)	C21Y—C20Y—C19Y	117.3 (13)
C23C—C22C—H22C	119.9	C22Y—C21Y—C20Y	121.4 (13)
C21C—C22C—H22C	119.9	C22Y—C21Y—H21D	119.3
C24C—C23C—C22C	119.8 (2)	C20Y—C21Y—H21D	119.3
C24C—C23C—H23C	120.1	C21Y—C22Y—C23Y	119.0 (14)
C22C—C23C—H23C	120.1	C21Y—C22Y—H22D	120.5
C23C—C24C—C25C	120.6 (2)	C23Y—C22Y—H22D	120.5
C23C—C24C—H24C	119.7	C24Y—C23Y—C22Y	119.9 (13)
C25C—C24C—H24C	119.7	C24Y—C23Y—H23D	120.1
C24C—C25C—C20C	120.2 (2)	C22Y—C23Y—H23D	120.1
C24C—C25C—H25C	119.9	C23Y—C24Y—C25Y	121.8 (15)
C20C—C25C—H25C	119.9	C23Y—C24Y—H24D	119.1
O1C—C26C—H26G	109.5	C25Y—C24Y—H24D	119.1
O1C—C26C—H26H	109.5	C20Y—C25Y—C24Y	118.0 (15)
H26G—C26C—H26H	109.5	C20Y—C25Y—H25D	121.0
O1C—C26C—H26I	109.5	C24Y—C25Y—H25D	121.0
H26G—C26C—H26I	109.5

C9A—N1A—N2A—C18A	−178.1 (2)	C2D—C1D—C6D—C5D	−0.4 (4)
C6A—C1A—C2A—C3A	−0.1 (4)	C2D—C1D—C6D—C7D	178.3 (2)
C26A—O1A—C3A—C2A	2.8 (4)	C4D—C5D—C6D—C1D	1.3 (4)
C26A—O1A—C3A—C4A	−178.7 (3)	C4D—C5D—C6D—C7D	−177.3 (2)
C1A—C2A—C3A—O1A	178.2 (2)	C1D—C6D—C7D—C8D	172.1 (2)
C1A—C2A—C3A—C4A	−0.3 (4)	C5D—C6D—C7D—C8D	−9.3 (4)
O1A—C3A—C4A—C5A	−178.0 (2)	C6D—C7D—C8D—C9D	176.0 (2)
C2A—C3A—C4A—C5A	0.6 (4)	N2D—N1D—C9D—C8D	−7.2 (3)
C3A—C4A—C5A—C6A	−0.5 (4)	N2D—N1D—C9D—C10D	177.91 (19)
C2A—C1A—C6A—C5A	0.2 (3)	C7D—C8D—C9D—N1D	156.8 (2)
C2A—C1A—C6A—C7A	−178.5 (2)	C7D—C8D—C9D—C10D	−28.4 (3)
C4A—C5A—C6A—C1A	0.1 (3)	N1D—C9D—C10D—C11D	−15.4 (3)
C4A—C5A—C6A—C7A	178.8 (2)	C8D—C9D—C10D—C11D	169.3 (2)
C1A—C6A—C7A—C8A	−175.4 (2)	C9D—C10D—C11D—C12D	172.4 (2)
C5A—C6A—C7A—C8A	5.9 (4)	C10D—C11D—C12D—C13D	167.0 (3)
C6A—C7A—C8A—C9A	−178.1 (2)	C10D—C11D—C12D—C17D	−15.9 (4)
N2A—N1A—C9A—C8A	−1.5 (3)	C17D—C12D—C13D—C14D	2.3 (4)
N2A—N1A—C9A—C10A	175.53 (19)	C11D—C12D—C13D—C14D	179.6 (3)
C7A—C8A—C9A—N1A	−175.0 (2)	C12D—C13D—C14D—C15D	−0.4 (5)
C7A—C8A—C9A—C10A	8.1 (3)	C27D—O2D—C15D—C14D	0.7 (4)
N1A—C9A—C10A—C11A	−37.5 (3)	C27D—O2D—C15D—C16D	−177.9 (2)
C8A—C9A—C10A—C11A	139.7 (2)	C13D—C14D—C15D—O2D	179.4 (3)
C9A—C10A—C11A—C12A	−176.9 (2)	C13D—C14D—C15D—C16D	−2.1 (4)
C10A—C11A—C12A—C17A	−19.6 (4)	O2D—C15D—C16D—C17D	−178.8 (2)
C10A—C11A—C12A—C13A	158.7 (2)	C14D—C15D—C16D—C17D	2.5 (4)
C17A—C12A—C13A—C14A	1.0 (4)	C15D—C16D—C17D—C12D	−0.5 (4)
C11A—C12A—C13A—C14A	−177.3 (2)	C13D—C12D—C17D—C16D	−1.9 (4)
C12A—C13A—C14A—C15A	−1.2 (4)	C11D—C12D—C17D—C16D	−179.1 (2)
C27A—O2A—C15A—C16A	0.9 (4)	N1D—N2D—C18D—S2D	178.81 (18)
C27A—O2A—C15A—C14A	−179.9 (3)	N1D—N2D—C18D—S1D	2.6 (3)
C13A—C14A—C15A—O2A	−178.6 (2)	N1D—N2D—C18D—S1Y	−6.9 (4)
C13A—C14A—C15A—C16A	0.7 (4)	C6B—C1B—C2B—C3B	3 (2)
O2A—C15A—C16A—C17A	179.0 (2)	C26B—O1B—C3B—C2B	7.3 (15)
C14A—C15A—C16A—C17A	−0.2 (4)	C26B—O1B—C3B—C4B	−177.9 (7)
C15A—C16A—C17A—C12A	0.1 (4)	C1B—C2B—C3B—O1B	173.4 (13)
C13A—C12A—C17A—C16A	−0.5 (3)	C1B—C2B—C3B—C4B	−1 (2)
C11A—C12A—C17A—C16A	177.8 (2)	O1B—C3B—C4B—C5B	−175.3 (10)
N1A—N2A—C18A—S2A	175.75 (15)	C2B—C3B—C4B—C5B	−0.2 (18)
N1A—N2A—C18A—S1A	−3.4 (3)	C3B—C4B—C5B—C6B	−0.1 (16)
C19A—S1A—C18A—N2A	−179.45 (18)	C4B—C5B—C6B—C1B	1.7 (15)
C19A—S1A—C18A—S2A	1.47 (19)	C4B—C5B—C6B—C7B	−176.6 (9)
C18A—S1A—C19A—C20A	160.53 (19)	C2B—C1B—C6B—C5B	−3 (2)
S1A—C19A—C20A—C21A	−96.9 (2)	C2B—C1B—C6B—C7B	175.2 (13)
S1A—C19A—C20A—C25A	85.0 (2)	C5B—C6B—C7B—C8B	16.4 (14)
C25A—C20A—C21A—C22A	1.1 (4)	C1B—C6B—C7B—C8B	−162.0 (9)
C19A—C20A—C21A—C22A	−177.1 (2)	C6B—C7B—C8B—C9B	178.0 (7)
C20A—C21A—C22A—C23A	−0.9 (4)	C18B—N2B—N1B—C9B	−175.6 (4)
C21A—C22A—C23A—C24A	0.1 (4)	N2B—N1B—C9B—C8B	8.6 (7)
C22A—C23A—C24A—C25A	0.5 (4)	N2B—N1B—C9B—C10B	−170.3 (4)
C23A—C24A—C25A—C20A	−0.3 (4)	C7B—C8B—C9B—N1B	−147.3 (6)
C21A—C20A—C25A—C24A	−0.5 (3)	C7B—C8B—C9B—C10B	31.5 (8)
C19A—C20A—C25A—C24A	177.6 (2)	N1B—C9B—C10B—C11B	37.3 (6)
N1X—N2B—C18B—S2B	−158.8 (4)	C8B—C9B—C10B—C11B	−141.6 (4)
N1B—N2B—C18B—S2B	178.0 (3)	C9B—C10B—C11B—C12B	−179.1 (4)
N1X—N2B—C18B—S1B	22.3 (5)	C10B—C11B—C12B—C13B	−162.8 (4)
N1B—N2B—C18B—S1B	−0.9 (4)	C10B—C11B—C12B—C17B	18.4 (6)
C19B—S1B—C18B—N2B	178.15 (18)	C17B—C12B—C13B—C14B	−1.1 (9)
C19B—S1B—C18B—S2B	−0.70 (19)	C11B—C12B—C13B—C14B	−180.0 (7)
C18B—S1B—C19B—C20B	−160.74 (18)	C12B—C13B—C14B—C15B	1.1 (18)
S1B—C19B—C20B—C21B	93.7 (3)	C13B—C14B—C15B—C16B	0 (3)
S1B—C19B—C20B—C25B	−85.7 (3)	C13B—C14B—C15B—O2B	175.8 (12)
C25B—C20B—C21B—C22B	−2.6 (4)	C27B—O2B—C15B—C16B	−4 (3)
C19B—C20B—C21B—C22B	177.9 (2)	C27B—O2B—C15B—C14B	−179.1 (12)
C20B—C21B—C22B—C23B	0.6 (4)	C14B—C15B—C16B—C17B	−2 (3)
C21B—C22B—C23B—C24B	1.9 (4)	O2B—C15B—C16B—C17B	−176.8 (14)
C22B—C23B—C24B—C25B	−2.3 (4)	C15B—C16B—C17B—C12B	1.9 (15)
C21B—C20B—C25B—C24B	2.2 (4)	C13B—C12B—C17B—C16B	−0.4 (8)
C19B—C20B—C25B—C24B	−178.4 (2)	C11B—C12B—C17B—C16B	178.4 (6)
C23B—C24B—C25B—C20B	0.3 (4)	C6X—C1X—C2X—C3X	−1 (5)
C9C—N1C—N2C—C18C	−179.3 (2)	C1X—C2X—C3X—C4X	1 (5)
C6C—C1C—C2C—C3C	0.6 (4)	C1X—C2X—C3X—O1B	−169 (3)
C26C—O1C—C3C—C2C	−20.9 (3)	C26B—O1B—C3X—C2X	−6 (3)
C26C—O1C—C3C—C4C	159.7 (2)	C26B—O1B—C3X—C4X	−176.5 (14)
C1C—C2C—C3C—O1C	−178.0 (2)	C2X—C3X—C4X—C5X	0 (4)
C1C—C2C—C3C—C4C	1.4 (4)	O1B—C3X—C4X—C5X	170.9 (18)
O1C—C3C—C4C—C5C	177.7 (2)	C3X—C4X—C5X—C6X	−1 (3)
C2C—C3C—C4C—C5C	−1.8 (4)	C2X—C1X—C6X—C5X	0 (4)
C3C—C4C—C5C—C6C	0.1 (4)	C2X—C1X—C6X—C7X	175 (3)
C2C—C1C—C6C—C5C	−2.2 (4)	C4X—C5X—C6X—C1X	1 (3)
C2C—C1C—C6C—C7C	175.4 (2)	C4X—C5X—C6X—C7X	−174.5 (18)
C4C—C5C—C6C—C1C	1.9 (4)	C1X—C6X—C7X—C8X	−163.8 (19)
C4C—C5C—C6C—C7C	−175.6 (2)	C5X—C6X—C7X—C8X	12 (3)
C1C—C6C—C7C—C8C	−161.5 (3)	C6X—C7X—C8X—C9X	174.1 (14)
C5C—C6C—C7C—C8C	16.0 (4)	C18B—N2B—N1X—C9X	−177.1 (6)
C6C—C7C—C8C—C9C	175.7 (2)	N2B—N1X—C9X—C8X	−2.0 (13)
N2C—N1C—C9C—C8C	−0.1 (3)	N2B—N1X—C9X—C10X	178.1 (7)
N2C—N1C—C9C—C10C	−177.19 (19)	C7X—C8X—C9X—N1X	−147.7 (13)
C7C—C8C—C9C—N1C	175.7 (2)	C7X—C8X—C9X—C10X	32.3 (16)
C7C—C8C—C9C—C10C	−7.4 (3)	N1X—C9X—C10X—C11X	−148.7 (8)
N1C—C9C—C10C—C11C	−26.9 (3)	C8X—C9X—C10X—C11X	31.4 (13)
C8C—C9C—C10C—C11C	155.8 (2)	C9X—C10X—C11X—C12X	173.8 (7)
C9C—C10C—C11C—C12C	177.1 (2)	C10X—C11X—C12X—C17X	−153.4 (8)
C10C—C11C—C12C—C13C	173.9 (2)	C10X—C11X—C12X—C13X	26.5 (12)
C10C—C11C—C12C—C17C	−7.4 (4)	C17X—C12X—C13X—C14X	3.0 (18)
C17C—C12C—C13C—C14C	1.7 (4)	C11X—C12X—C13X—C14X	−176.9 (14)
C11C—C12C—C13C—C14C	−179.6 (2)	C12X—C13X—C14X—C15X	0 (4)
C12C—C13C—C14C—C15C	−0.6 (4)	C27B—O2B—C15X—C16X	3 (6)
C27C—O2C—C15C—C14C	2.1 (4)	C27B—O2B—C15X—C14X	174 (3)
C27C—O2C—C15C—C16C	−177.4 (3)	C13X—C14X—C15X—O2B	−177 (2)
C13C—C14C—C15C—O2C	179.5 (3)	C13X—C14X—C15X—C16X	−4 (6)
C13C—C14C—C15C—C16C	−1.1 (4)	O2B—C15X—C16X—C17X	176 (4)
O2C—C15C—C16C—C17C	−178.8 (2)	C14X—C15X—C16X—C17X	5 (6)
C14C—C15C—C16C—C17C	1.6 (4)	C13X—C12X—C17X—C16X	−2.1 (15)
C15C—C16C—C17C—C12C	−0.5 (4)	C11X—C12X—C17X—C16X	177.8 (11)
C13C—C12C—C17C—C16C	−1.1 (3)	C15X—C16X—C17X—C12X	−2 (3)
C11C—C12C—C17C—C16C	−179.8 (2)	N2D—C18D—S1D—C19D	174.9 (3)
N1C—N2C—C18C—S2C	−172.08 (16)	S2D—C18D—S1D—C19D	−1.3 (3)
N1C—N2C—C18C—S1C	7.0 (3)	C18D—S1D—C19D—C20D	−162.9 (6)
C19C—S1C—C18C—N2C	176.62 (17)	S1D—C19D—C20D—C25D	70.4 (13)
C19C—S1C—C18C—S2C	−4.35 (19)	S1D—C19D—C20D—C21D	−108.5 (13)
C18C—S1C—C19C—C20C	−163.37 (17)	C25D—C20D—C21D—C22D	5 (2)
S1C—C19C—C20C—C25C	67.0 (3)	C19D—C20D—C21D—C22D	−176.0 (12)
S1C—C19C—C20C—C21C	−114.6 (2)	C20D—C21D—C22D—C23D	−3 (2)
C25C—C20C—C21C—C22C	0.0 (4)	C21D—C22D—C23D—C24D	0.0 (17)
C19C—C20C—C21C—C22C	−178.3 (2)	C22D—C23D—C24D—C25D	0.5 (15)
C20C—C21C—C22C—C23C	0.2 (4)	C21D—C20D—C25D—C24D	−4 (2)
C21C—C22C—C23C—C24C	−0.4 (4)	C19D—C20D—C25D—C24D	176.6 (11)
C22C—C23C—C24C—C25C	0.3 (4)	C23D—C24D—C25D—C20D	1.8 (19)
C23C—C24C—C25C—C20C	−0.1 (4)	C18D—S1Y—C19Y—C20Y	−130.3 (13)
C21C—C20C—C25C—C24C	−0.1 (4)	S1Y—C19Y—C20Y—C25Y	56 (3)
C19C—C20C—C25C—C24C	178.2 (2)	S1Y—C19Y—C20Y—C21Y	−135 (2)
C9D—N1D—N2D—C18D	179.8 (2)	C25Y—C20Y—C21Y—C22Y	−13 (4)
C6D—C1D—C2D—C3D	−1.0 (4)	C19Y—C20Y—C21Y—C22Y	177 (2)
C26D—O1D—C3D—C4D	175.9 (3)	C20Y—C21Y—C22Y—C23Y	7 (4)
C26D—O1D—C3D—C2D	−5.0 (4)	C21Y—C22Y—C23Y—C24Y	−1 (3)
C1D—C2D—C3D—O1D	−177.4 (2)	C22Y—C23Y—C24Y—C25Y	2 (3)
C1D—C2D—C3D—C4D	1.6 (4)	C21Y—C20Y—C25Y—C24Y	14 (4)
O1D—C3D—C4D—C5D	178.4 (2)	C19Y—C20Y—C25Y—C24Y	−177 (2)
C2D—C3D—C4D—C5D	−0.8 (4)	C23Y—C24Y—C25Y—C20Y	−8 (4)
C3D—C4D—C5D—C6D	−0.8 (4)

Hydrogen-bond geometry (Å, º) top

Cg1, Cg2 and Cg3 are the centroids of the C12B–C17B, C12C–C17C and C1B–C6B rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C24A—H24A···O2B	0.93	2.57	3.262 (3)	131
C21A—H21A···O1C	0.93	2.40	3.249 (3)	152
C21B—H21B···O1Bⁱ	0.93	2.33	3.240 (4)	167
N2C—H3N2···S2Cⁱⁱ	0.91 (4)	2.53 (4)	3.435 (2)	179 (3)
C17C—H17C···O1Dⁱⁱⁱ	0.93	2.53	3.381 (3)	152
N2A—H1N2···S2A^iv	0.81 (3)	2.69 (3)	3.473 (2)	161 (2)
N2B—H2N2···S2D^v	0.82 (3)	2.65 (3)	3.461 (2)	171 (3)
N2D—H4N2···S2B^v	0.91 (4)	2.61 (4)	3.517 (2)	174 (3)
C14C—H14C···Cg1^iv	0.93	2.80	3.558 (5)	139
C16A—H16A···Cg2ⁱⁱ	0.93	2.80	3.680 (2)	158
C2D—H2DA···Cg3	0.93	2.94	3.700 (5)	140

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

Selected torsion angles (°) in the four molecules of (I) top

Torsion angles for the minor disorder component were omitted.

Molecule	τ	A	B	C	D
C2—C3—O1—C26	τ₁	-2.8 (4)	-7.3 (15)	20.9 (3)	5.0 (4)
C9—N1—N2—C18	τ₇	-178.1 (2)	-175.6 (4)	-179.3 (2)	179.7 (2)
C5—C6—C7—C8	τ₂	5.9 (4)	16.4 (13)	15.9 (4)	-9.3 (4)
N1—N2—C18—S1	τ₈	175.76 (16)	-0.9 (3)	6.9 (3)	2.6 (3)
N1—C9—C8—C7	τ₃	175.0 (2)	147.4 (6)	-175.7 (2)	-156.8 (2)
N2—C18—S1—C19	τ₉	179.43 (17)	-178.15 (17)	-176.64 (17)	-174.9 (3)
N1—C9—C10—C11	τ₄	-37.5 (3)	-37.4 (7)	-26.9 (3)	-15.3 (3)
S1—C19—C20—C21	τ₁₀	160.53 (17)	-160.75 (17)	-163.36 (16)	-162.9 (6)
C17—C12—C11—C10	τ₅	19.6 (4)	-18.4 (7)	7.5 (3)	15.9 (3)
S1—C19—C20—C21	τ₁₁	-97.0 (2)	93.7 (3)	-114.6 (2)	-108.6 (12)
C16—C15—O2—C27	τ₆	-0.9 (4)	4.1 (16)	177.5 (3)	177.9 (2)

Selected dihedral angles (°) top

Dihedral angle 1 is the dihedral angle between the mean planes of the 4-methoxyphenyl rings; dihedral angle 2 is the dihedral angle between the mean planes of the benzyl (C20–C25) and 4-methoxyphenyl (C1–C6) rings; dihedral angle 3 is the dihedral angle between the mean planes of the benzyl (C20–C25) and the 4-methoxyphenyl (C12–C17) rings.

Molecule	Dihedral angle 1	Dihedral angle 2	Dihedral angle 3
A	56.72 (11)	85.02 (11)	72.11 (2)
B	89.6 (5)	31.6 (5)	64.9 (3)
C	23.59 (12)	84.46 (12)	86.00 (13)
D	60.82 (12)	36.6 (8)	89.9 (8)

Torsion angles τ₇, τ₈, τ₉, τ₁₀ and τ₁₁ (°) in related hydrazinecarbodithioates top

Two sets of torsion angles are stated for compounds EXINAB, QORJAK, SIMMUX, VOJGUX and WUPGIX because there are two molecules in their asymmetric units. The molecule with disorder in the structure of compound ZENLIN was omitted from this table.

Compound	R₁	τ₇	τ₈	τ₉	τ₁₀	τ₁₁
ABOROA (Manan et al., 2011)	5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidenyl	175.1	5.0	-176.8	168.2	-98.3
ABORUG (Manan et al., 2011)	5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidenyl	-178.5	-9.1	176.9	-108.0	-84.1
ABOSAN (Manan et al., 2011)	5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidenyl	-178.8	-7.7	177.5	-110.4	-81.8
BAHWIT (Md Yusof et al., 2015)	2-methoxybenzylidenyl	-179.1	2.6	-178.0	-177.7	-85.7
BAHWOZ (Md Yusof et al., 2015)	3-methoxybenzylidenyl	-178.0	-1.2	-178.1	173.8	-80.1
CEFBIB (Islam et al., 2016a)	2,4,5-trimethoxybenzylidenyl	179.6	-5.2	-177.9	173.4	-79.7
COBQUH (Mirza et al., 2014)	pyridin-2-ylmethylenyl	-177.2	-5.3	-177.2	-176.0	-68.7
DATFEK (Khoo et al., 2005)	furan-2-yl)ethylidenyl	178.6	1.7	180.0	180.0	-72.5
EDETUD (How et al., 2007)	1-(3-pyridyl)ethylidenyl	-179.2	4.9	-179.8	-165.8	-87.5
EHIXUQ (Yusof et al., 2016)	2-hydroxy-3-methoxybenzylidenyl	177.4	1.8	179.9	-173.3	-101.2
EMEBAA (Ravoof et al., 2011)	bis(pyridin-2-yl)methylenyl	-165.7	1.4	175.4	176.2	-83.4
EPOFAR (Ali et al., 2011)	2-oxo-1,2-dihydro-3H-indol-3-ylidenyl	176.5	-4.5	-176.2	165.0	-95.5
EVITUZ (Shan et al., 2011a)	2-nitrobenzylidenyl	170.6	3.6	179.4	-80.1	132.1
EXINAB (Shan et al., 2011b)	2-methylbenzylidenyl	-174.0, -176.9	-2.7, -4.9	-178.7, -177.4	174.2, 175.6	-68.2, -68.7
GUMJUV (Break et al., 2013)	4-chlorophenyl)ethylidenyl	-172.7	-0.3	-179.3	86.8	68.1
HELZIK (Omar et al., 2018)	1-(6-methylpyridin-2-yl)ethylidenyl	-177.7	-1.6	-176.0	171.6	-108.0
IFUTUZ (Khaledi et al., 2008a)	1H-indol-3-ylmethylidenyl	-172.7	2.6	179.0	103.7	-68.2
JAMMOA (Ali et al., 2004)	quinolinyl-2-methylenyl	177.9	0.8	177.5	-171.0	101.8
KAGZOK (Ravoof et al., 2015)	1-(5-methylpyridin-2-yl)ethylidenyl	-176.9	-5.6	-173.2	164.7	-77.8
KUCRAC (Hamid et al., 2009)	1-(pyrazin-2-yl)ethylidenyl	178.4	0.6	178.8	174.7	-70.0
KUCZUD (Xu et al., 1991)	pyridine-N-oxide-2-yl)methylidenyl	-171.4	-2.0	176.5	-161.7	-92.2
LOBSEB (Shan et al., 2008b)	furan-2-ylmethylenyl	173.8	-0.5	179.7	177.1	-93.0
LOBVOO (Tarafder et al., 2008)	(E)-3-phenylallylidenyl	-177.4	3.0	177.6	-175.3	-102.7
LOJBUI (Khaledi et al., 2008b)	1-methyl-1H-indol-2-ylmethylenyl	179.1	-2.3	-179.1	172.9	-78.9
LOJLIG (Khaledi et al., 2008b)	diphenylmethylenyl	170.5	-1.2	-175.2	164.8	-83.8
LUBNIH (Zangrando et al., 2015)	1-(3-hydroxyphenyl)ethylidenyl	-177.5	-0.8	173.7	180.0	-71.1
NIZBUV (Omar et al., 2014)	1-(4-methylpyridin-2-yl)ethylidenyl	-178.4	0.0	-175.8	-95.9	-141.1
OQOWOH (Akbar Ali et al., 2011)	bis(pyridin-2-yl)methylenyl	165.1	1.9	-177.2	-180.0	-83.8
PEWLEL (Li et al., 2012)	phenyl(pyridin-2-yl)methylenyl	-177.0	4.6	-173.1	87.6	-119.2
QORJAK (Tan et al., 2015)	3,4-dimethoxybenzylidenyl	169.2, -170.4	-3.1, 3.7	-179.5, 175.1	169.5, -168.8	-118.8, -105.7
QUCLIL (Biswal et al., 2015)	1-(2-hydroxyphenyl)ethylidene2-hydroxyphenyl)ethylidenyl	176.7	0.6	-173.3	171.2	-115.5
RIYZOP (Shan et al., 2008a)	benzylidenyl	177.1	0.1	178.5	171.8	-80.0
RUGLAH (Li et al., 2009)	3-nitrobenzylidenyl	178.3	-2.9	-177.5	173.1	-85.5
SALSEE (Zhang et al., 2004)	4-((2-hydroxyethyl)methylamino)benzylidenyl	-166.4	0.9	-176.8	170.4	-88.4
SIMMUX (Qiu & Luo, 2007)	2-bromobenzylidenyl	175.6, -173.9	2.6, -5.6	178.8, -176.3	-170.6, 173.6	-115.6, 75.2
TADVEC (Islam et al., 2016b)	3,4,5-trimethoxybenzylidenyl	-179.4	-5.1	-177.1	174.9	-73.3
TIFSEH (Roy et al., 2007)	2-methylthio-6-methyl-4-pyrimidyl)methylenyl	-177.8	0.6	-178.4	164.9	-76.6
UWATOD (Flörke & Boshaala, 2016)	1-phenylethylidenyl	172.4	-4.0	-173.3	159.5	-102.0
VOJCUT (Khaledi et al., 2008c)	1-methyl-1H-indol-3-ylmethylidenyl	-177.2	-1.7	-176.0	-101.3	-129.4
VOJGUX (Shi et al., 2008)	2-chlorobenzylidenyl	-174.7, 178.3	-2.0, 0.3	-179.3, 176.9	-174.0, -174.1	-80.3, -110.1
WADGAK (Chan et al., 2003)	1-(thiophen-2-yl)ethylidenyl	174.8	-5.8	177.8	77.6	17.1
WUPGIX (Tarafder et al., 2002)	5-methylfuran-2-yl)methylenyl	-169.2, 179.8	-0.2, 1.5	179.7, -176.3	-173.6, -171.7	-100.8, -77.9
YAHDAO (Fan et al., 2011a)	4-methoxybenzylidenyl	-175.8	1.4	-179.5	-178.9	-87.9
YAHDUI (Fan et al., 2011b)	2-bromo-5-methoxybenzylidenyl	177.8	-3.6	-176.0	174.9	119.2
ZENLIN (Fun et al., 1995)	4-(dimethylamino)benzylidenyl	-180.0	1.3	179.9	-178.0	-97.1

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Crystal structure of benzyl N′-[(1E,4E)-1,5-bis­(4-meth­oxy­phen­yl)penta-1,4-dien-3-yl­idene]hydrazine-1-carbodi­thio­ate

Supporting information

Key indicators

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Crystal structure of benzyl N′-[(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate