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In the title compound, [Ni(C26H28N2O2S2)], the three independent NiII complex cations are conformational isomers. The Ni atom has a square-planar environment and is coordinated by two imine functions and two S atoms. The Ni—N and Ni—S bond lengths are in the ranges 1.893 (4)–1.909 (4) and 2.1527 (13)–2.1613 (12) Å, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804003551/dn6125sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804003551/dn6125Isup2.hkl
Contains datablock I

CCDC reference: 236045

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.068
  • wR factor = 0.169
  • Data-to-parameter ratio = 22.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 80 PerFit PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 81 PerFit PLAT410_ALERT_2_B Short Intra H...H Contact H7A2 .. H4A = 1.89 Ang. PLAT410_ALERT_2_B Short Intra H...H Contact H7B2 .. H4B = 1.89 Ang.
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.240 PLAT087_ALERT_2_C Unsatisfactory S value (Too High) .............. 2.24 PLAT230_ALERT_2_C Hirshfeld Test Diff for C14A - C15A = 5.61 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N12C - C13C = 5.27 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) NIA - N5A = 5.05 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) NIB - S16B = 5.04 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) NIC - N5C = 5.01 su PLAT410_ALERT_2_C Short Intra H...H Contact H4C .. H7C2 = 1.94 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 45
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 30.01 From the CIF: _reflns_number_total 20073 Count of symmetry unique reflns 11501 Completeness (_total/calc) 174.53% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 8572 Fraction of Friedel pairs measured 0.745 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK; data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor 1997); program(s) used to solve structure: SHELXTL (Sheldrick, 1995); program(s) used to refine structure: JANA2000 (Petricek & Dusek, 2000); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: JANA2000.

(1S,2S)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop- 1-enethiolato-κ4S,N,N',S']nickel(II) top
Crystal data top
[Ni(C13H14NOS)2]F(000) = 3288
Mr = 523.3Dx = 1.45 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71069 Å
Hall symbol: P 2ac 2abCell parameters from 5378 reflections
a = 7.8637 (4) Åθ = 2.9–30.0°
b = 29.1592 (9) ŵ = 1.01 mm1
c = 31.2637 (9) ÅT = 150 K
V = 7168.7 (5) Å3Thick plate, purple
Z = 120.33 × 0.21 × 0.05 mm
Data collection top
Nonius KappaCCD
diffractometer
20073 independent reflections
Horizonally mounted graphite crystal monochromator16068 reflections with I > 3σ(I)
Detector resolution: 9 pixels mm-1Rint = 0.046
φ and ω frames scansθmax = 30.0°, θmin = 2.9°
Absorption correction: gaussian
(JANA2000; Petricek & Dusek, 2000)
h = 1110
Tmin = 0.794, Tmax = 0.951k = 4041
44477 measured reflectionsl = 4325
Refinement top
Refinement on F2(Δ/σ)max = 0.027
R[F > 3σ(F)] = 0.068Δρmax = 1.01 e Å3
wR(F) = 0.169Δρmin = 0.87 e Å3
S = 2.24Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
20073 reflectionsExtinction coefficient: 20.5 (14)
893 parametersAbsolute structure: Flack (1983), 8572 Friedel pairs
H-atom parameters constrainedAbsolute structure parameter: 0.046 (15)
Weighting scheme based on measured s.u.'s w = 1/[σ2(I) + 0.001296I2]
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nia0.51158 (7)0.513453 (16)0.142005 (16)0.02286 (15)
Nib0.49726 (8)0.489811 (16)0.474872 (16)0.02390 (15)
Nic0.50944 (8)0.488803 (17)0.808353 (16)0.02392 (15)
S1a0.52722 (16)0.46391 (3)0.09086 (3)0.0288 (3)
S1b0.50288 (18)0.44914 (3)0.41739 (3)0.0306 (3)
S1c0.50990 (17)0.43947 (3)0.75695 (3)0.0267 (3)
C2a0.4793 (6)0.40921 (12)0.10811 (13)0.0242 (12)
C2b0.4633 (6)0.39217 (13)0.42639 (13)0.0255 (13)
C2c0.4735 (6)0.38435 (13)0.77470 (13)0.0244 (12)
C3a0.4307 (7)0.39896 (15)0.14891 (14)0.0334 (14)
C3b0.4298 (8)0.37418 (15)0.46585 (16)0.0437 (18)
C3c0.4368 (7)0.37303 (15)0.81652 (14)0.0362 (15)
C4a0.4151 (7)0.42845 (15)0.18426 (14)0.0327 (15)
C4b0.4171 (7)0.39776 (16)0.50516 (14)0.0358 (15)
C4c0.4267 (7)0.40270 (15)0.85176 (14)0.0340 (15)
N5a0.4487 (4)0.47194 (12)0.18595 (11)0.0239 (10)
N5b0.4448 (5)0.44136 (11)0.51345 (11)0.0232 (10)
N5c0.4565 (4)0.44740 (12)0.85373 (11)0.0249 (11)
C6a0.4169 (3)0.49594 (13)0.22752 (13)0.0265 (13)
C6b0.4080 (4)0.45798 (13)0.55702 (12)0.0259 (13)
C6c0.4235 (4)0.47142 (13)0.89473 (13)0.0278 (13)
C7a0.4424 (2)0.46735 (10)0.26755 (3)0.0333 (14)
C7b0.4404 (2)0.42408 (9)0.59306 (3)0.0278 (13)
C7c0.4536 (2)0.44401 (9)0.93556 (3)0.0315 (14)
C8a0.4219 (3)0.49695 (4)0.30762 (6)0.0371 (16)
C8b0.4069 (3)0.44744 (4)0.63660 (6)0.0356 (15)
C8c0.4237 (3)0.47407 (4)0.97444 (6)0.0382 (15)
C9a0.5328 (3)0.53966 (4)0.30682 (6)0.0352 (15)
C9b0.5121 (3)0.49129 (4)0.64145 (6)0.0321 (13)
C9c0.5336 (3)0.51789 (4)0.97350 (6)0.0365 (15)
C10a0.5000 (2)0.56836 (9)0.26675 (3)0.0310 (13)
C10b0.4856 (2)0.52457 (9)0.60496 (3)0.0320 (13)
C10c0.5022 (2)0.54468 (9)0.93255 (3)0.0312 (13)
C11a0.5302 (4)0.53794 (12)0.22695 (12)0.0247 (12)
C11b0.5198 (4)0.50112 (11)0.56257 (12)0.0244 (12)
C11c0.5342 (4)0.51404 (12)0.89341 (12)0.0262 (12)
N12a0.5107 (5)0.55999 (11)0.18487 (10)0.0233 (10)
N12b0.4933 (5)0.52867 (10)0.52382 (10)0.0226 (9)
N12c0.5115 (5)0.53527 (10)0.85135 (10)0.0214 (9)
C13a0.4833 (6)0.60367 (14)0.18122 (13)0.0288 (13)
C13b0.4653 (6)0.57240 (14)0.52569 (13)0.0299 (14)
C13c0.4787 (6)0.57895 (14)0.84708 (13)0.0293 (13)
C14a0.4677 (6)0.63017 (13)0.14353 (14)0.0303 (14)
C14b0.4528 (6)0.60454 (14)0.49307 (13)0.0285 (13)
C14c0.4663 (6)0.60464 (14)0.80935 (13)0.0308 (14)
C15a0.5049 (6)0.61556 (12)0.10243 (13)0.0256 (12)
C15b0.4941 (6)0.59691 (13)0.45066 (13)0.0259 (12)
C15c0.5045 (6)0.59083 (13)0.76873 (12)0.0252 (12)
S16a0.55888 (15)0.56023 (4)0.08987 (3)0.0267 (3)
S16b0.54650 (15)0.54427 (3)0.42968 (3)0.0255 (3)
S16c0.56023 (16)0.53520 (4)0.75620 (4)0.0296 (3)
C17a0.4809 (6)0.37357 (13)0.07380 (13)0.0243 (12)
C17b0.4581 (6)0.36271 (13)0.38715 (13)0.0267 (13)
C17c0.4696 (5)0.34969 (13)0.73979 (13)0.0246 (13)
C18a0.3686 (6)0.33736 (14)0.07404 (13)0.0290 (14)
C18b0.3525 (6)0.32455 (15)0.38521 (14)0.0299 (14)
C18c0.3527 (6)0.31309 (15)0.74036 (15)0.0297 (14)
C19a0.3683 (7)0.30454 (15)0.04170 (15)0.0337 (15)
C19b0.3465 (6)0.29602 (15)0.34913 (14)0.0299 (14)
C19c0.3410 (6)0.28216 (15)0.70645 (15)0.0335 (15)
C20a0.4829 (5)0.30752 (12)0.00821 (12)0.0253 (12)
C20b0.4472 (5)0.30716 (13)0.31326 (12)0.0266 (13)
C20c0.4482 (5)0.28754 (13)0.67144 (13)0.0291 (13)
C21a0.5965 (6)0.34439 (14)0.00671 (14)0.0270 (13)
C21b0.5473 (6)0.34670 (15)0.31469 (13)0.0306 (14)
C21c0.5619 (6)0.32365 (13)0.67001 (13)0.0254 (13)
C22a0.5961 (6)0.37678 (14)0.03897 (14)0.0261 (13)
C22b0.5526 (6)0.37349 (13)0.35118 (14)0.0296 (14)
C22c0.5725 (6)0.35432 (13)0.70403 (13)0.0240 (12)
C23a0.4908 (6)0.64688 (12)0.06478 (13)0.0261 (12)
C23b0.4896 (6)0.63446 (12)0.41850 (12)0.0246 (12)
C23c0.4972 (6)0.62255 (12)0.73116 (13)0.0273 (12)
C24a0.5847 (6)0.63811 (14)0.02711 (15)0.0308 (14)
C24b0.6045 (6)0.63441 (13)0.38407 (13)0.0256 (13)
C24c0.5992 (6)0.61535 (14)0.69528 (14)0.0279 (14)
C25a0.5680 (6)0.66567 (14)0.00810 (14)0.0309 (14)
C25b0.5998 (6)0.66738 (14)0.35268 (13)0.0264 (13)
C25c0.5943 (6)0.64519 (14)0.66082 (15)0.0298 (14)
C26a0.4602 (4)0.70318 (13)0.00700 (13)0.0279 (13)
C26b0.4823 (5)0.70280 (12)0.35594 (12)0.0313 (13)
C26c0.4827 (5)0.68278 (12)0.66170 (12)0.0267 (13)
C27a0.3664 (6)0.71275 (15)0.02898 (15)0.0326 (15)
C27b0.3669 (6)0.70421 (14)0.38944 (15)0.0304 (14)
C27c0.3772 (6)0.69030 (14)0.69669 (14)0.0296 (14)
C28a0.3828 (6)0.68494 (15)0.06534 (14)0.0287 (14)
C28b0.3712 (6)0.67001 (14)0.42069 (14)0.0276 (14)
C28c0.3858 (6)0.65984 (14)0.73157 (14)0.0294 (14)
O29a0.4956 (4)0.27708 (9)0.02519 (7)0.0339 (9)
O29b0.4549 (4)0.28182 (9)0.27667 (7)0.0322 (10)
O29c0.4492 (4)0.25986 (9)0.63642 (8)0.0394 (11)
C30a0.3903 (2)0.23667 (5)0.02235 (5)0.0375 (16)
C30b0.3600 (2)0.23897 (5)0.27674 (4)0.0414 (17)
C30c0.3416 (2)0.21984 (5)0.63642 (5)0.0427 (17)
O31a0.4565 (4)0.72818 (10)0.04383 (7)0.0392 (11)
O31b0.4883 (4)0.73454 (9)0.32303 (7)0.0375 (10)
O31c0.4865 (4)0.71100 (9)0.62597 (7)0.0334 (10)
C32a0.3612 (3)0.77068 (5)0.04364 (4)0.0491 (19)
C32b0.3704 (2)0.77175 (5)0.32408 (5)0.0435 (18)
C32c0.3858 (2)0.75174 (5)0.62780 (4)0.0389 (17)
H3a0.40330.36580.15340.04*
H3b0.41290.34020.4660.0525*
H3c0.41520.33970.82190.0434*
H4a0.37380.41670.21250.0392*
H4b0.38270.38070.53150.0429*
H4c0.39250.38990.88020.0408*
H6a0.29310.50360.22910.0318*
H6b0.28230.46310.55840.0311*
H6c0.29860.47780.89580.0334*
H7a10.55870.45350.26720.04*
H7a20.3570.44190.26810.04*
H7b10.56110.41340.59180.0334*
H7b20.3630.39710.58980.0334*
H7c10.57320.43240.93590.0378*
H7c20.37410.41730.93640.0378*
H8a10.44970.47830.33350.0445*
H8a20.30.50610.31080.0445*
H8b10.43590.42570.66020.0427*
H8b20.28330.4550.63920.0427*
H8c10.44930.45621.0010.0458*
H8c20.30070.48270.97590.0458*
H9a10.65530.53050.30780.0423*
H9a20.50940.55860.33280.0423*
H9b10.63540.48320.64350.0385*
H9b20.48250.50660.66910.0385*
H9c10.65650.50930.97530.0437*
H9c20.5050.53750.99870.0437*
H10a10.37960.57940.26690.0372*
H10a20.58020.5950.26620.0372*
H10b10.36590.53610.60550.0384*
H10b20.56460.55120.60830.0384*
H10c10.3820.55590.93210.0375*
H10c20.58010.57180.93150.0375*
H11a0.65390.530.22820.0296*
H11b0.6450.49540.5640.0293*
H11c0.65860.50710.89460.0315*
H13a0.47320.61820.21010.0346*
H13b0.45160.58260.5560.0358*
H13c0.46150.59420.87540.0352*
H14a0.42620.66250.14620.0364*
H14b0.41040.63580.50080.0342*
H14c0.42480.6370.81170.0369*
H18a0.28570.33490.09820.0349*
H18b0.2790.31740.41040.0359*
H18c0.27590.3090.76560.0356*
H19a0.28510.27860.04250.0404*
H19b0.27180.26830.3490.0358*
H19c0.25680.25650.70720.0402*
H21a0.67840.34760.01760.0324*
H21b0.61620.3560.28920.0367*
H21c0.63650.32760.64440.0305*
H22a0.67940.40260.03710.0313*
H22b0.62650.40140.35160.0355*
H22c0.65570.38020.70280.0288*
H24a0.66530.61160.02530.037*
H24b0.69320.610.38180.0307*
H24c0.67720.58830.69420.0335*
H25a0.63440.65840.03450.0371*
H25b0.68020.66560.3280.0316*
H25c0.67020.63970.63570.0358*
H27a0.28730.73960.02870.0391*
H27b0.28160.72960.39110.0365*
H27c0.29720.7170.69680.0355*
H28a0.31710.69230.09180.0344*
H28b0.28840.6710.4450.0331*
H28c0.31140.66480.75710.0353*
H30a10.2680.2460.0210.045*
H30a20.40920.2170.04810.045*
H30a30.42060.21910.0040.045*
H30b10.23680.24550.28170.0496*
H30b20.37440.22330.24850.0496*
H30b30.40380.21870.30010.0496*
H30c10.22020.22950.63980.0512*
H30c20.35560.2030.60880.0512*
H30c30.37420.19930.66070.0512*
H32a10.23930.76410.03680.0589*
H32a20.40940.79180.02160.0589*
H32a30.3690.78540.07240.0589*
H32b10.25170.75940.32360.0522*
H32b20.3880.790.35080.0522*
H32b30.38880.79190.29860.0522*
H32c10.26370.74330.6320.0466*
H32c20.42470.77120.65220.0466*
H32c30.39860.76920.60050.0466*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nia0.0222 (3)0.0258 (2)0.0206 (2)0.0009 (3)0.0017 (3)0.0020 (2)
Nib0.0237 (3)0.0272 (2)0.0208 (3)0.0005 (3)0.0012 (3)0.0012 (2)
Nic0.0239 (3)0.0276 (2)0.0203 (3)0.0002 (3)0.0016 (2)0.0005 (2)
S1a0.0382 (7)0.0246 (5)0.0237 (5)0.0052 (5)0.0066 (5)0.0025 (4)
S1b0.0409 (7)0.0274 (5)0.0234 (5)0.0030 (6)0.0045 (6)0.0003 (4)
S1c0.0328 (6)0.0246 (4)0.0228 (5)0.0036 (5)0.0055 (5)0.0008 (4)
C2a0.020 (2)0.0202 (17)0.033 (2)0.0015 (17)0.004 (2)0.0001 (15)
C2b0.022 (2)0.0269 (19)0.028 (2)0.0041 (17)0.0022 (19)0.0011 (16)
C2c0.021 (2)0.0258 (18)0.026 (2)0.0030 (18)0.0047 (19)0.0012 (16)
C3a0.047 (3)0.027 (2)0.026 (2)0.005 (2)0.001 (2)0.0018 (18)
C3b0.066 (4)0.026 (2)0.039 (3)0.009 (2)0.002 (3)0.000 (2)
C3c0.052 (3)0.031 (2)0.025 (2)0.001 (2)0.001 (2)0.0069 (18)
C4a0.041 (3)0.036 (2)0.022 (2)0.001 (2)0.013 (2)0.0047 (18)
C4b0.047 (3)0.036 (2)0.025 (2)0.013 (2)0.002 (2)0.0027 (19)
C4c0.041 (3)0.034 (2)0.027 (2)0.003 (2)0.006 (2)0.0096 (19)
N5a0.0142 (18)0.0316 (17)0.0257 (18)0.0011 (14)0.0038 (15)0.0040 (14)
N5b0.0221 (19)0.0294 (17)0.0181 (17)0.0009 (15)0.0034 (15)0.0012 (14)
N5c0.0137 (18)0.0312 (18)0.0297 (19)0.0032 (14)0.0036 (15)0.0029 (15)
C6a0.009 (2)0.041 (2)0.029 (2)0.0031 (17)0.0025 (18)0.0048 (18)
C6b0.020 (2)0.035 (2)0.023 (2)0.0000 (19)0.0012 (18)0.0008 (18)
C6c0.015 (2)0.045 (2)0.023 (2)0.0033 (19)0.0038 (18)0.0046 (19)
C7a0.034 (3)0.043 (3)0.023 (2)0.001 (2)0.006 (2)0.0052 (19)
C7b0.023 (2)0.036 (2)0.024 (2)0.0013 (19)0.002 (2)0.0007 (18)
C7c0.028 (3)0.041 (2)0.025 (2)0.008 (2)0.005 (2)0.0091 (18)
C8a0.034 (3)0.056 (3)0.021 (2)0.002 (2)0.002 (2)0.000 (2)
C8b0.032 (3)0.049 (3)0.026 (2)0.001 (2)0.005 (2)0.003 (2)
C8c0.035 (3)0.057 (3)0.024 (2)0.008 (2)0.003 (2)0.011 (2)
C9a0.036 (3)0.055 (3)0.016 (2)0.002 (2)0.006 (2)0.0053 (19)
C9b0.027 (2)0.052 (2)0.0165 (19)0.004 (2)0.000 (2)0.0018 (18)
C9c0.036 (3)0.055 (3)0.018 (2)0.005 (2)0.004 (2)0.012 (2)
C10a0.033 (3)0.042 (2)0.0180 (19)0.005 (3)0.001 (2)0.0036 (16)
C10b0.029 (3)0.045 (2)0.022 (2)0.000 (2)0.003 (2)0.0001 (17)
C10c0.026 (2)0.049 (2)0.0193 (19)0.004 (3)0.002 (2)0.0030 (17)
C11a0.021 (2)0.036 (2)0.0168 (19)0.0016 (18)0.0041 (17)0.0051 (16)
C11b0.024 (2)0.032 (2)0.0172 (19)0.0042 (18)0.0063 (19)0.0048 (14)
C11c0.022 (2)0.036 (2)0.021 (2)0.0005 (19)0.0007 (17)0.0036 (17)
N12a0.0181 (18)0.0338 (16)0.0178 (16)0.0007 (18)0.0029 (16)0.0072 (13)
N12b0.0235 (18)0.0296 (15)0.0147 (15)0.0001 (18)0.0021 (16)0.0016 (12)
N12c0.0179 (17)0.0290 (16)0.0171 (15)0.0033 (16)0.0004 (15)0.0006 (12)
C13a0.030 (3)0.035 (2)0.021 (2)0.001 (2)0.004 (2)0.0046 (16)
C13b0.032 (3)0.032 (2)0.026 (2)0.0021 (19)0.003 (2)0.0020 (17)
C13c0.032 (3)0.040 (2)0.0161 (19)0.003 (2)0.001 (2)0.0076 (16)
C14a0.030 (3)0.0209 (18)0.040 (3)0.0054 (17)0.008 (2)0.0042 (17)
C14b0.032 (3)0.026 (2)0.028 (2)0.0007 (18)0.005 (2)0.0042 (17)
C14c0.042 (3)0.0245 (19)0.026 (2)0.002 (2)0.005 (2)0.0058 (16)
C15a0.026 (2)0.0244 (18)0.026 (2)0.006 (2)0.004 (2)0.0067 (15)
C15b0.021 (2)0.0260 (18)0.031 (2)0.001 (2)0.006 (2)0.0026 (16)
C15c0.026 (2)0.0269 (18)0.023 (2)0.001 (2)0.000 (2)0.0057 (15)
S16a0.0308 (6)0.0247 (5)0.0246 (5)0.0039 (4)0.0068 (5)0.0003 (4)
S16b0.0317 (6)0.0233 (5)0.0217 (5)0.0025 (4)0.0060 (5)0.0022 (4)
S16c0.0399 (7)0.0242 (5)0.0248 (5)0.0043 (5)0.0086 (5)0.0009 (4)
C17a0.024 (2)0.0267 (18)0.022 (2)0.0077 (19)0.0043 (19)0.0017 (15)
C17b0.027 (3)0.0233 (19)0.030 (2)0.0020 (17)0.005 (2)0.0077 (17)
C17c0.022 (2)0.0247 (19)0.028 (2)0.0010 (17)0.0035 (19)0.0055 (16)
C18a0.038 (3)0.028 (2)0.021 (2)0.005 (2)0.005 (2)0.0025 (18)
C18b0.036 (3)0.030 (2)0.023 (2)0.003 (2)0.001 (2)0.0010 (18)
C18c0.032 (3)0.026 (2)0.031 (3)0.0031 (19)0.008 (2)0.0020 (19)
C19a0.041 (3)0.030 (2)0.030 (2)0.005 (2)0.003 (2)0.0008 (19)
C19b0.032 (3)0.030 (2)0.028 (2)0.0022 (19)0.003 (2)0.0036 (19)
C19c0.035 (3)0.028 (2)0.038 (3)0.003 (2)0.001 (2)0.006 (2)
C20a0.024 (2)0.0249 (18)0.027 (2)0.0040 (19)0.002 (2)0.0051 (15)
C20b0.030 (2)0.032 (2)0.019 (2)0.0087 (18)0.0084 (19)0.0002 (16)
C20c0.030 (3)0.025 (2)0.032 (2)0.0016 (18)0.008 (2)0.0030 (18)
C21a0.029 (3)0.023 (2)0.028 (2)0.0034 (18)0.007 (2)0.0012 (17)
C21b0.033 (3)0.032 (2)0.026 (2)0.0038 (19)0.003 (2)0.0091 (17)
C21c0.027 (2)0.024 (2)0.025 (2)0.0009 (17)0.008 (2)0.0027 (16)
C22a0.024 (2)0.024 (2)0.029 (2)0.0033 (18)0.000 (2)0.0005 (17)
C22b0.033 (3)0.0219 (19)0.034 (2)0.0019 (18)0.002 (2)0.0049 (17)
C22c0.027 (2)0.0214 (19)0.023 (2)0.0019 (17)0.0006 (19)0.0008 (16)
C23a0.025 (2)0.0238 (18)0.030 (2)0.002 (2)0.003 (2)0.0047 (15)
C23b0.029 (2)0.0210 (17)0.023 (2)0.008 (2)0.003 (2)0.0014 (14)
C23c0.028 (2)0.0229 (18)0.031 (2)0.003 (2)0.001 (2)0.0020 (15)
C24a0.031 (3)0.021 (2)0.040 (3)0.0019 (18)0.001 (2)0.0066 (19)
C24b0.027 (2)0.023 (2)0.027 (2)0.0010 (18)0.0009 (19)0.0048 (17)
C24c0.027 (3)0.025 (2)0.032 (2)0.0036 (18)0.004 (2)0.0055 (18)
C25a0.035 (3)0.026 (2)0.031 (2)0.003 (2)0.007 (2)0.0040 (18)
C25b0.033 (3)0.026 (2)0.019 (2)0.0004 (18)0.0003 (19)0.0034 (17)
C25c0.028 (3)0.022 (2)0.040 (3)0.0004 (18)0.011 (2)0.0019 (18)
C26a0.025 (3)0.028 (2)0.030 (2)0.0010 (18)0.002 (2)0.0048 (17)
C26b0.039 (3)0.0280 (19)0.027 (2)0.004 (2)0.003 (2)0.0061 (16)
C26c0.031 (3)0.0257 (18)0.023 (2)0.003 (2)0.000 (2)0.0038 (15)
C27a0.036 (3)0.029 (2)0.033 (3)0.008 (2)0.001 (2)0.0031 (19)
C27b0.031 (3)0.025 (2)0.035 (3)0.0007 (19)0.000 (2)0.0029 (19)
C27c0.034 (3)0.025 (2)0.031 (2)0.0058 (19)0.004 (2)0.0012 (18)
C28a0.028 (3)0.032 (2)0.026 (2)0.0031 (19)0.005 (2)0.0039 (18)
C28b0.030 (3)0.026 (2)0.026 (2)0.0001 (18)0.003 (2)0.0010 (18)
C28c0.039 (3)0.024 (2)0.026 (2)0.002 (2)0.002 (2)0.0046 (17)
O29a0.0414 (19)0.0336 (14)0.0267 (15)0.0096 (18)0.0058 (17)0.0083 (12)
O29b0.040 (2)0.0263 (15)0.0303 (16)0.0036 (14)0.0019 (15)0.0021 (12)
O29c0.046 (2)0.0327 (16)0.0396 (19)0.0138 (15)0.0082 (18)0.0095 (14)
C30a0.048 (3)0.029 (2)0.036 (3)0.006 (2)0.002 (2)0.009 (2)
C30b0.052 (3)0.036 (3)0.036 (3)0.009 (2)0.003 (3)0.007 (2)
C30c0.056 (4)0.033 (3)0.039 (3)0.016 (2)0.009 (3)0.012 (2)
O31a0.054 (2)0.0360 (16)0.0275 (16)0.0132 (17)0.0025 (17)0.0049 (13)
O31b0.041 (2)0.0371 (15)0.0340 (17)0.0108 (18)0.0069 (17)0.0144 (13)
O31c0.046 (2)0.0280 (14)0.0266 (15)0.0030 (17)0.0048 (17)0.0042 (11)
C32a0.061 (4)0.038 (3)0.049 (3)0.017 (3)0.000 (3)0.001 (2)
C32b0.056 (4)0.036 (3)0.039 (3)0.010 (3)0.004 (3)0.015 (2)
C32c0.049 (3)0.029 (2)0.039 (3)0.008 (2)0.001 (3)0.001 (2)
Geometric parameters (Å, º) top
Nia—S1a2.1584 (11)C26a—C27a1.374 (6)
Nia—N5a1.897 (3)C26a—O31a1.363 (5)
Nia—N12a1.907 (3)C26b—C27b1.387 (6)
Nia—S16a2.1578 (12)C26b—O31b1.385 (4)
Nib—S1b2.1537 (11)C26c—C27c1.390 (6)
Nib—N5b1.903 (3)C26c—O31c1.388 (4)
Nib—N12b1.905 (3)C27a—C28a1.402 (6)
Nib—S16b2.1604 (11)C27b—C28b1.396 (6)
Nic—S1c2.1569 (11)C27c—C28c1.408 (6)
Nic—N5c1.909 (3)O29a—C30a1.443 (3)
Nic—N12c1.909 (3)O29b—C30b1.455 (3)
Nic—S16c2.1560 (12)O29c—C30c1.441 (3)
S1a—C2a1.726 (4)O31a—C32a1.448 (3)
S1b—C2b1.713 (4)O31b—C32b1.428 (3)
S1c—C2c1.724 (4)O31c—C32c1.429 (3)
S16a—C15a1.714 (4)C3a—H3a1.000
S16b—C15b1.719 (4)C3b—H3b1.000
S16c—C15c1.725 (4)C3c—H3c1.000
C2a—C3a1.365 (6)C4a—H4a1.000
C2a—C17a1.494 (5)C4b—H4b1.000
C2b—C3b1.366 (6)C4c—H4c1.000
C2b—C17b1.498 (6)C6a—H6a1.000
C2c—C3c1.379 (6)C6b—H6b1.000
C2c—C17c1.488 (6)C6c—H6c1.000
C3a—C4a1.406 (6)C7a—H7a11.0000
C3b—C4b1.412 (7)C7a—H7a21.000
C3c—C4c1.403 (6)C7b—H7b11.0000
C4a—N5a1.296 (6)C7b—H7b21.000
C4b—N5b1.316 (6)C7c—H7c11.0000
C4c—N5c1.326 (6)C7c—H7c21.000
N5a—C6a1.497 (5)C8a—H8a11.0000
N5b—C6b1.474 (5)C8a—H8a21.000
N5c—C6c1.484 (5)C8b—H8b11.0000
C6a—C7a1.517 (4)C8b—H8b21.000
C6a—C11a1.515 (5)C8c—H8c11.0000
C6b—C7b1.520 (4)C8c—H8c21.000
C6b—C11b1.545 (5)C9a—H9a11.000
C6c—C7c1.525 (4)C9a—H9a21.0000
C6c—C11c1.518 (5)C9b—H9b11.000
C7a—C8a1.530 (3)C9b—H9b21.0000
C7b—C8b1.545 (2)C9c—H9c11.000
C7c—C8c1.517 (2)C9c—H9c21.0000
C8a—C9a1.521 (2)C10a—H10a11.0000
C8b—C9b1.530 (2)C10a—H10a21.000
C8c—C9c1.543 (2)C10b—H10b11.0000
C9a—C10a1.528 (2)C10b—H10b21.000
C9b—C10b1.512 (3)C10c—H10c11.0000
C9c—C10c1.520 (2)C10c—H10c21.000
C10a—C11a1.546 (4)C11a—H11a1.000
C10b—C11b1.515 (4)C11b—H11b1.000
C10c—C11c1.536 (4)C11c—H11c1.000
C11a—N12a1.472 (5)C13a—H13a1.000
C11b—N12b1.469 (5)C13b—H13b1.000
C11c—N12c1.464 (5)C13c—H13c1.000
N12a—C13a1.297 (5)C14a—H14a1.000
N12b—C13b1.295 (5)C14b—H14b1.000
N12c—C13c1.306 (5)C14c—H14c1.000
C13a—C14a1.414 (6)C18a—H18a1.000
C13b—C14b1.388 (6)C18b—H18b1.000
C13c—C14c1.401 (6)C18c—H18c1.000
C14a—C15a1.385 (6)C19a—H19a1.000
C14b—C15b1.383 (6)C19b—H19b1.000
C14c—C15c1.366 (6)C19c—H19c1.000
C15a—C23a1.494 (6)C21a—H21a1.000
C15b—C23b1.487 (5)C21b—H21b1.000
C15c—C23c1.496 (5)C21c—H21c1.000
C17a—C18a1.376 (6)C22a—H22a1.000
C17a—C22a1.419 (6)C22b—H22b1.000
C17b—C18b1.390 (6)C22c—H22c1.000
C17b—C22b1.384 (6)C24a—H24a1.000
C17c—C18c1.409 (6)C24b—H24b1.000
C17c—C22c1.387 (6)C24c—H24c1.000
C18a—C19a1.392 (6)C25a—H25a1.000
C18b—C19b1.402 (6)C25b—H25b1.000
C18c—C19c1.395 (6)C25c—H25c1.000
C19a—C20a1.384 (6)C27a—H27a1.000
C19b—C20b1.411 (6)C27b—H27b1.000
C19c—C20c1.391 (6)C27c—H27c1.000
C20a—C21a1.398 (6)C28a—H28a1.000
C20a—O29a1.374 (4)C28b—H28b1.000
C20b—C21b1.397 (6)C28c—H28c1.000
C20b—O29b1.363 (5)C30a—H30a11.0000
C20c—C21c1.382 (6)C30a—H30a21.0000
C20c—O29c1.360 (5)C30a—H30a31.0000
C21a—C22a1.382 (6)C30b—H30b11.0000
C21b—C22b1.383 (6)C30b—H30b21.0000
C21c—C22c1.392 (6)C30b—H30b31.0000
C23a—C24a1.413 (6)C30c—H30c11.0000
C23a—C28a1.398 (6)C30c—H30c21.0000
C23b—C24b1.406 (6)C30c—H30c31.0000
C23b—C28b1.395 (6)C32a—H32a11.000
C23c—C24c1.395 (6)C32a—H32a21.0000
C23c—C28c1.397 (6)C32a—H32a31.0000
C24a—C25a1.369 (6)C32b—H32b11.0000
C24b—C25b1.374 (6)C32b—H32b21.0000
C24c—C25c1.385 (6)C32b—H32b31.0000
C25a—C26a1.384 (6)C32c—H32c11.0000
C25b—C26b1.389 (6)C32c—H32c21.0000
C25c—C26c1.404 (6)C32c—H32c31.0000
S1a—Nia—N5a97.14 (11)C18a—C19a—C20a120.3 (4)
S1a—Nia—N12a175.52 (11)C18b—C19b—C20b118.9 (4)
S1a—Nia—S16a81.58 (4)C18c—C19c—C20c119.0 (4)
N5a—Nia—N12a86.80 (14)C19a—C20a—C21a119.3 (4)
N5a—Nia—S16a174.61 (11)C19a—C20a—O29a125.6 (3)
N12a—Nia—S16a94.68 (10)C21a—C20a—O29a115.1 (3)
S1b—Nib—N5b97.16 (10)C19b—C20b—C21b118.8 (4)
S1b—Nib—N12b176.89 (10)C19b—C20b—O29b124.5 (3)
S1b—Nib—S16b81.68 (4)C21b—C20b—O29b116.7 (3)
N5b—Nib—N12b85.92 (14)C19c—C20c—C21c120.3 (4)
N5b—Nib—S16b177.53 (12)C19c—C20c—O29c124.7 (4)
N12b—Nib—S16b95.22 (10)C21c—C20c—O29c115.0 (3)
S1c—Nic—N5c97.60 (11)C20a—C21a—C22a120.0 (4)
S1c—Nic—N12c176.55 (10)C20b—C21b—C22b120.6 (4)
S1c—Nic—S16c81.65 (4)C20c—C21c—C22c120.2 (4)
N5c—Nic—N12c85.84 (14)C17a—C22a—C21a121.1 (4)
N5c—Nic—S16c177.96 (11)C17b—C22b—C21b121.7 (4)
N12c—Nic—S16c94.91 (10)C17c—C22c—C21c121.2 (4)
C3a—C2a—C17a121.4 (3)C15a—C23a—C24a120.5 (4)
C3b—C2b—C17b120.9 (4)C15a—C23a—C28a121.4 (4)
C3c—C2c—C17c121.9 (4)C24a—C23a—C28a118.1 (4)
C2a—C3a—C4a128.7 (4)C15b—C23b—C24b120.1 (4)
C2b—C3b—C4b127.8 (4)C15b—C23b—C28b122.0 (4)
C2c—C3c—C4c127.5 (4)C24b—C23b—C28b117.9 (4)
C3a—C4a—N5a127.8 (4)C15c—C23c—C24c121.1 (4)
C3b—C4b—N5b129.1 (4)C15c—C23c—C28c119.9 (4)
C3c—C4c—N5c129.2 (4)C24c—C23c—C28c119.0 (4)
C4a—N5a—C6a117.3 (3)C23a—C24a—C25a120.9 (4)
C4b—N5b—C6b117.8 (3)C23b—C24b—C25b121.9 (4)
C4c—N5c—C6c118.2 (3)C23c—C24c—C25c121.0 (4)
N5a—C6a—C7a115.9 (3)C24a—C25a—C26a120.2 (4)
N5a—C6a—C11a105.6 (3)C24b—C25b—C26b119.1 (4)
C7a—C6a—C11a112.1 (3)C24c—C25c—C26c119.5 (4)
N5b—C6b—C7b116.0 (3)C25a—C26a—C27a120.6 (4)
N5b—C6b—C11b105.0 (3)C25a—C26a—O31a114.5 (4)
C7b—C6b—C11b110.5 (3)C27a—C26a—O31a124.8 (3)
N5c—C6c—C7c116.7 (3)C25b—C26b—C27b120.8 (4)
N5c—C6c—C11c105.2 (3)C25b—C26b—O31b114.8 (3)
C7c—C6c—C11c111.3 (3)C27b—C26b—O31b124.3 (4)
C6a—C7a—C8a110.6 (2)C25c—C26c—C27c120.8 (4)
C6b—C7b—C8b109.7 (2)C25c—C26c—O31c115.7 (3)
C6c—C7c—C8c110.1 (2)C27c—C26c—O31c123.5 (3)
C7a—C8a—C9a112.84 (16)C26a—C27a—C28a119.8 (4)
C7b—C8b—C9b111.32 (16)C26b—C27b—C28b119.4 (4)
C7c—C8c—C9c112.09 (16)C26c—C27c—C28c118.8 (4)
C8a—C9a—C10a111.42 (16)C23a—C28a—C27a120.3 (4)
C8b—C9b—C10b112.78 (16)C23b—C28b—C27b120.8 (4)
C8c—C9c—C10c110.55 (16)C23c—C28c—C27c121.0 (4)
C9a—C10a—C11a108.6 (2)C20a—O29a—C30a116.0 (2)
C9b—C10b—C11b110.2 (2)C20b—O29b—C30b116.2 (2)
C9c—C10c—C11c110.2 (2)C20c—O29c—C30c118.5 (3)
C6a—C11a—C10a111.3 (3)C26a—O31a—C32a117.7 (2)
C6a—C11a—N12a107.6 (3)C26b—O31b—C32b117.9 (3)
C10a—C11a—N12a116.9 (3)C26c—O31c—C32c116.7 (2)
C6b—C11b—C10b111.4 (3)H7a1—C7a—H7a2108.3
C6b—C11b—N12b105.8 (3)H7b1—C7b—H7b2109.2
C10b—C11b—N12b116.7 (3)H7c1—C7c—H7c2108.8
C6c—C11c—C10c111.1 (3)H8a1—C8a—H8a2105.88
C6c—C11c—N12c107.5 (3)H8b1—C8b—H8b2107.55
C10c—C11c—N12c116.7 (3)H8c1—C8c—H8c2106.71
C11a—N12a—C13a121.7 (3)H9a1—C9a—H9a2107.45
C11b—N12b—C13b121.7 (3)H9b1—C9b—H9b2105.95
C11c—N12c—C13c121.9 (3)H9c1—C9c—H9c2108.37
N12a—C13a—C14a128.6 (4)H10a1—C10a—H10a2110.3
N12b—C13b—C14b130.0 (4)H10b1—C10b—H10b2108.7
N12c—C13c—C14c128.4 (4)H10c1—C10c—H10c2108.7
C13a—C14a—C15a125.9 (4)H30a1—C30a—H30a2109.47
C13b—C14b—C15b125.4 (4)H30a1—C30a—H30a3109.47
C13c—C14c—C15c127.6 (4)H30a2—C30a—H30a3109.47
C14a—C15a—C23a121.8 (3)H30b1—C30b—H30b2109.47
C14b—C15b—C23b121.6 (3)H30b1—C30b—H30b3109.47
C14c—C15c—C23c122.6 (4)H30b2—C30b—H30b3109.47
C2a—C17a—C18a121.6 (4)H30c1—C30c—H30c2109.47
C2a—C17a—C22a120.7 (4)H30c1—C30c—H30c3109.47
C18a—C17a—C22a117.7 (4)H30c2—C30c—H30c3109.47
C2b—C17b—C18b120.7 (4)H32a1—C32a—H32a2109.47
C2b—C17b—C22b121.4 (4)H32a1—C32a—H32a3109.47
C18b—C17b—C22b117.8 (4)H32a2—C32a—H32a3109.47
C2c—C17c—C18c121.2 (4)H32b1—C32b—H32b2109.47
C2c—C17c—C22c120.9 (4)H32b1—C32b—H32b3109.47
C18c—C17c—C22c117.7 (4)H32b2—C32b—H32b3109.47
C17a—C18a—C19a121.6 (4)H32c1—C32c—H32c2109.47
C17b—C18b—C19b122.0 (4)H32c1—C32c—H32c3109.47
C17c—C18c—C19c121.6 (4)H32c2—C32c—H32c3109.47
 

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