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The asymmetric unit of the title compound {systematic name: sodium [2-({2-[(1-carboxyl­ato-2-methyl-2-sulfanidylprop­yl)amino]­eth­yl}amino)-3-methyl-3-sulf­an­idyl­butano­ato-κ4S,N,N′,S′]indate(III) tetra­hydrate}, Na[In(C12H20N2O4S2)]·4H2O, contains four indate(III) complex anions {[In(D-ebp)]; D-H4ebp = N,N′-ethyelenebis(D-penicillamine)], four sodium(I) cations and sixteen water mol­ecules. The indate(III) anions and sodium cations are alternately connected through coordination bonds between Na+ ions and the carboxyl­ate groups of the complex anions, forming an infinite sixfold right-handed helix along the c-axis direction. In the crystal, the helices are linked by O—H...O hydrogen bonds between water mol­ecules bound to Na+ ions and carboxyl­ate groups. The crystal studied was twinned via a twofold axis about [001].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314619015293/sj4211sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314619015293/sj4211Isup2.hkl
Contains datablock I

CCDC reference: 1965343

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](C-C) = 0.018 Å
  • R factor = 0.040
  • wR factor = 0.076
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H99 ..H103 . 2.04 Ang. -y,x-y,-1/3+z = 2_554 Check PLAT420_ALERT_2_B D-H Without Acceptor O23 --H93 . Please Check PLAT420_ALERT_2_B D-H Without Acceptor O28 --H104 . Please Check PLAT420_ALERT_2_B D-H Without Acceptor O29 --H106 . Please Check PLAT420_ALERT_2_B D-H Without Acceptor O31 --H110 . Please Check
Alert level C PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ..... 3.4 prolat PLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 4.0 Ratio PLAT220_ALERT_2_C Non-Solvent Resd 1 O Ueq(max)/Ueq(min) Range 4.5 Ratio PLAT222_ALERT_3_C Non-Solv. Resd 1 H Uiso(max)/Uiso(min) Range 6.1 Ratio PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Na1 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Na4 Check PLAT314_ALERT_2_C Small Angle for H2O: Metal-O20 -H88 . 87.81 Degree PLAT314_ALERT_2_C Small Angle for H2O: Metal-O21 -H89 . 94.57 Degree PLAT314_ALERT_2_C Small Angle for H2O: Metal-O21 -H90 . 94.88 Degree PLAT314_ALERT_2_C Small Angle for H2O: Metal-O23 -H93 . 92.30 Degree PLAT314_ALERT_2_C Small Angle for H2O: Metal-O25 -H97 . 91.11 Degree PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.01761 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H41 ..H47 1.96 Ang. x,y,z = 1_555 Check PLAT417_ALERT_2_C Short Inter D-H..H-D H2 ..H112 . 2.14 Ang. x,y,z = 1_555 Check PLAT420_ALERT_2_C D-H Without Acceptor N1 --H1 . Please Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 53 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 8 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.08 Check PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 61 Report PLAT791_ALERT_4_G Model has Chirality at N1 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N2 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N3 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N4 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N5 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N6 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N7 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at N8 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C2 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C7 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C14 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C19 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C26 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C29 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C38 (Chiral SPGR) S Verify PLAT791_ALERT_4_G Model has Chirality at C43 (Chiral SPGR) S Verify PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 77 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info
0 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 25 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 18 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Sodium [2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-\ 3-sulfanidylbutanoato-κ4S,N,N',S']indate(III) tetrahydrate top
Crystal data top
Na[In(C12H20N2O4S2)]·4H2ODx = 1.671 Mg m3
Mr = 530.30Mo Kα radiation, λ = 0.71075 Å
Trigonal, P32Cell parameters from 50136 reflections
a = 13.3725 (17) Åθ = 3.0–27.5°
c = 40.840 (5) ŵ = 1.38 mm1
V = 6324.7 (18) Å3T = 200 K
Z = 12Needle, colorless
F(000) = 32400.20 × 0.05 × 0.02 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
18807 independent reflections
Radiation source: fine-focus sealed tube17163 reflections with I > 2σ(I)
Detector resolution: 10.00 pixels mm-1Rint = 0.070
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1717
Tmin = 0.508, Tmax = 0.960k = 1717
55488 measured reflectionsl = 5250
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.040 w = 1/[σ2(Fo2) + (0.0175P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.076(Δ/σ)max < 0.001
S = 1.04Δρmax = 0.66 e Å3
18807 reflectionsΔρmin = 0.67 e Å3
1050 parametersAbsolute structure: Flack x determined using 6790 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
77 restraintsAbsolute structure parameter: 0.006 (10)
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.

Refinement. H atoms bound to C and N atoms were placed at calculated positions [C—H = 0.99 (CH2), 1.00 (CH), or 0.98 Å (CH3) and N—H = 0.88 Å (NH)] and refined as riding models with Uiso(H) = 1.2Ueq(C,N) for CH2, CH, and NH and Uiso(H) = 1.5Ueq(C) for CH3. H atoms of water molecules were placed so as to form reasonable hydrogen bonding, and were refined with restrained geometric and displacement parameters [O—H = 0.85 (5) Å, H···H = 1.38 (5) Å andUiso(H) = 1.2Ueq(O)]. Refined as a two-component twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
In10.80767 (8)0.71885 (8)0.90524 (2)0.02286 (15)
S10.6551 (3)0.5616 (2)0.93765 (8)0.0386 (7)
S20.8712 (2)0.6776 (2)0.85256 (6)0.0276 (6)
O10.6758 (7)0.7673 (7)0.89224 (19)0.0315 (19)
O20.5385 (9)0.7901 (11)0.9165 (2)0.071 (4)
O30.9686 (6)0.7406 (7)0.92835 (18)0.0316 (18)
O41.1578 (7)0.8447 (8)0.9248 (2)0.042 (2)
N10.8045 (8)0.8345 (7)0.9470 (2)0.025 (2)
H10.8424410.8269490.9671890.029*
N20.9546 (7)0.9032 (7)0.8918 (2)0.0235 (19)
H20.9342630.9319180.8717320.028*
C10.6303 (11)0.6583 (11)0.9648 (3)0.040 (3)
C20.6801 (9)0.7807 (10)0.9514 (3)0.032 (3)
H30.6638140.8275540.9673010.038*
C30.6265 (11)0.7813 (11)0.9182 (3)0.038 (3)
C40.6863 (16)0.6609 (12)0.9977 (3)0.068 (5)
H40.6862470.7202911.0117020.102*
H50.7659920.6786410.9940500.102*
H60.6425620.5853821.0083240.102*
C50.4999 (12)0.6031 (14)0.9708 (4)0.085 (7)
H70.4658240.6289650.9539650.128*
H80.4868590.6263770.9924550.128*
H90.4639460.5188550.9700080.128*
C61.0209 (9)0.8055 (9)0.8532 (3)0.027 (2)
C71.0471 (10)0.8778 (10)0.8849 (3)0.029 (3)
H101.1206320.9525240.8816750.035*
C81.0601 (10)0.8176 (12)0.9153 (3)0.037 (3)
C91.0377 (10)0.8831 (10)0.8228 (3)0.035 (3)
H111.0097510.8348770.8031340.052*
H121.1198180.9399560.8202460.052*
H130.9939790.9233050.8259580.052*
C101.1063 (11)0.7607 (12)0.8494 (3)0.042 (3)
H141.1020120.7154170.8688230.062*
H151.1849230.8262450.8472180.062*
H161.0864070.7118010.8299120.062*
C110.8638 (9)0.9573 (9)0.9350 (3)0.026 (2)
H170.8786551.0107280.9535570.032*
H180.8148630.9677500.9187940.032*
C120.9770 (9)0.9818 (9)0.9194 (3)0.027 (2)
H191.0195021.0627010.9116460.033*
H201.0254900.9715500.9359000.033*
In20.34944 (6)0.22759 (7)0.82384 (2)0.02266 (15)
S30.1940 (2)0.2254 (3)0.85610 (7)0.0323 (6)
S40.3096 (2)0.1226 (2)0.77141 (7)0.0306 (6)
O50.4002 (7)0.4056 (6)0.80704 (17)0.0271 (17)
O60.4370 (7)0.5739 (6)0.82628 (19)0.0348 (18)
O70.3722 (7)0.0880 (6)0.84732 (18)0.0313 (18)
O80.4689 (10)0.0044 (9)0.8399 (2)0.063 (3)
N30.4638 (7)0.3538 (7)0.8655 (2)0.0229 (19)
H210.4515720.3129420.8868970.027*
N40.5322 (7)0.2652 (8)0.8117 (2)0.0242 (19)
H220.5620130.3169570.7921490.029*
C130.2865 (10)0.3614 (10)0.8788 (2)0.028 (2)
C140.4140 (9)0.4287 (9)0.8654 (2)0.023 (2)
H230.4610170.4958370.8801430.027*
C150.4158 (9)0.4756 (9)0.8300 (3)0.027 (2)
C160.2322 (11)0.4381 (11)0.8759 (3)0.045 (3)
H240.2827440.5127440.8863720.067*
H250.1568120.4005250.8868130.067*
H260.2223690.4501320.8527610.067*
C170.2885 (12)0.3313 (12)0.9145 (3)0.046 (3)
H270.2108820.2989940.9237400.069*
H280.3420750.4011850.9265550.069*
H290.3140210.2743890.9161260.069*
C180.4420 (9)0.1085 (9)0.7708 (3)0.028 (2)
C190.5108 (9)0.1489 (9)0.8030 (2)0.025 (2)
H300.5863460.1514080.8002230.030*
C200.4461 (10)0.0713 (10)0.8322 (3)0.028 (3)
C210.5170 (10)0.1775 (11)0.7428 (3)0.043 (3)
H310.4805820.1396420.7221480.064*
H320.5925570.1829160.7447300.064*
H330.5268380.2552370.7432850.064*
C220.4031 (12)0.0186 (12)0.7649 (4)0.051 (4)
H340.4699730.0298560.7662250.077*
H350.3678860.0414760.7431850.077*
H360.3464070.0660090.7816300.077*
C230.5872 (9)0.4109 (10)0.8548 (3)0.029 (3)
H370.6386910.4475200.8738220.035*
H380.6026810.4717230.8384690.035*
C240.6097 (10)0.3215 (10)0.8401 (3)0.029 (3)
H390.6911780.3582660.8328250.035*
H400.5968940.2626020.8567650.035*
In30.13343 (6)0.17065 (8)0.73892 (2)0.02185 (14)
S50.1703 (2)0.3022 (2)0.77206 (7)0.0308 (6)
S60.2282 (3)0.1041 (3)0.68549 (7)0.0351 (7)
O90.0452 (7)0.3234 (6)0.73069 (17)0.0289 (17)
O100.1861 (7)0.4659 (6)0.75994 (19)0.0347 (18)
O110.2611 (6)0.0034 (6)0.76053 (17)0.0261 (17)
O120.3270 (7)0.1895 (6)0.75325 (19)0.036 (2)
N50.0180 (7)0.1818 (7)0.78292 (19)0.0194 (18)
H410.0666500.1353360.8018170.023*
N60.0708 (7)0.0411 (7)0.7257 (2)0.0221 (19)
H420.0168800.0703190.7066030.026*
C250.0551 (10)0.3344 (10)0.8029 (2)0.030 (3)
C260.0370 (9)0.3050 (8)0.7900 (2)0.021 (2)
H430.0973030.3251510.8072230.025*
C270.0946 (9)0.3704 (9)0.7587 (2)0.022 (2)
C280.2273 (9)0.0331 (9)0.6844 (2)0.026 (2)
C290.1800 (10)0.0591 (10)0.7162 (3)0.028 (2)
H440.1679370.1261540.7122890.033*
C300.2618 (9)0.0860 (9)0.7457 (2)0.024 (2)
C310.1144 (12)0.2625 (11)0.8339 (3)0.044 (3)
H450.1653750.2880460.8433060.065*
H460.0555180.2733570.8500470.065*
H470.1599270.1806040.8280780.065*
C320.0022 (10)0.4622 (10)0.8117 (3)0.034 (3)
H480.0692810.4832610.8257010.051*
H490.0531990.4769670.8233480.051*
H500.0271730.5085170.7915980.051*
C330.1499 (10)0.0291 (11)0.6550 (3)0.038 (3)
H510.1690470.0008160.6355220.057*
H520.1639710.1070600.6505670.057*
H530.0684250.0215850.6605780.057*
C340.3502 (11)0.1318 (11)0.6782 (3)0.037 (3)
H540.4010650.1336090.6957010.056*
H550.3505990.2052820.6777040.056*
H560.3776810.1197920.6570870.056*
C350.0593 (9)0.1384 (9)0.7720 (2)0.024 (2)
H570.0982800.1275730.7911940.029*
H580.1191880.1949800.7571070.029*
C360.0134 (9)0.0227 (10)0.7542 (3)0.027 (2)
H590.0368400.0076210.7467960.032*
H600.0721090.0344050.7693310.032*
In40.18314 (6)0.59570 (7)0.65354 (2)0.02535 (16)
S70.0320 (3)0.7584 (3)0.68434 (7)0.0351 (7)
S80.2528 (3)0.6289 (3)0.60124 (7)0.0321 (6)
O130.0478 (7)0.5516 (7)0.63979 (19)0.0339 (19)
O140.0914 (7)0.5306 (9)0.6622 (2)0.047 (2)
O150.3502 (6)0.5629 (7)0.67759 (18)0.0310 (18)
O160.5409 (7)0.4567 (8)0.6707 (2)0.043 (2)
N70.1691 (8)0.4860 (8)0.6964 (2)0.029 (2)
H610.2030820.4975520.7168360.035*
N80.3235 (8)0.4063 (7)0.6420 (2)0.024 (2)
H620.2999780.3773200.6225890.029*
C370.0075 (12)0.6721 (11)0.7113 (3)0.038 (3)
C380.0429 (9)0.5446 (10)0.6992 (3)0.029 (2)
H630.0202330.5011900.7145970.035*
C390.0036 (10)0.5445 (10)0.6642 (3)0.033 (3)
C400.0394 (14)0.6701 (12)0.7462 (3)0.057 (4)
H640.0066290.7461910.7563820.086*
H650.0342260.6118350.7594930.086*
H660.1201610.6510830.7447630.086*
C410.1398 (11)0.7278 (12)0.7128 (4)0.055 (4)
H670.1605700.6879760.7292790.082*
H680.1740520.8094340.7187950.082*
H690.1689560.7215330.6913660.082*
C420.3958 (11)0.4935 (11)0.6007 (3)0.033 (3)
C430.4215 (10)0.4229 (10)0.6334 (3)0.026 (2)
H700.4924960.3458010.6305120.032*
C440.4385 (10)0.4851 (10)0.6624 (3)0.028 (3)
C450.3969 (12)0.4173 (11)0.5730 (3)0.046 (3)
H710.4000510.4508660.5519650.069*
H720.4646940.3400400.5751750.069*
H730.3266060.4116850.5739660.069*
C460.4874 (10)0.5252 (12)0.5951 (3)0.042 (3)
H740.5636710.4553670.5957570.063*
H750.4758100.5622830.5736340.063*
H760.4826900.5787700.6122240.063*
C470.2303 (10)0.3659 (9)0.6871 (3)0.032 (3)
H770.2447490.3180520.7069840.038*
H780.1811550.3506200.6722140.038*
C480.3431 (11)0.3307 (10)0.6706 (3)0.033 (3)
H790.3788770.2493310.6633620.039*
H800.3963640.3370270.6861890.039*
Na10.5474 (4)0.7552 (4)0.84934 (10)0.0300 (10)
Na20.3897 (4)0.5160 (4)0.76279 (11)0.0357 (11)
Na30.1789 (4)0.4514 (4)0.69228 (12)0.0394 (11)
Na40.0712 (5)0.5601 (5)0.59539 (13)0.0503 (14)
O170.7134 (8)0.7753 (9)0.8184 (2)0.049 (2)
H810.734 (10)0.724 (8)0.819 (2)0.059*
H820.705 (12)0.786 (10)0.7979 (10)0.059*
O180.6165 (11)0.9304 (11)0.8206 (3)0.079 (4)
H830.640 (12)0.938 (12)0.8008 (15)0.095*
H840.576 (12)0.964 (13)0.822 (3)0.095*
O190.3735 (8)0.7639 (8)0.8570 (2)0.040 (2)
H850.386 (9)0.831 (3)0.855 (3)0.047*
H860.316 (7)0.715 (6)0.847 (3)0.047*
O200.5833 (7)0.5857 (7)0.7402 (2)0.0376 (19)
H870.595 (10)0.590 (8)0.7194 (8)0.045*
H880.601 (6)0.653 (3)0.747 (2)0.045*
O210.4313 (8)0.7105 (8)0.7502 (2)0.049 (2)
H890.504 (3)0.741 (6)0.753 (2)0.058*
H900.414 (9)0.697 (6)0.7301 (10)0.058*
O220.3332 (8)0.3489 (8)0.7291 (2)0.046 (2)
H910.373 (9)0.377 (10)0.7118 (18)0.056*
H920.361 (8)0.310 (8)0.739 (2)0.056*
O230.3678 (9)0.6011 (10)0.6896 (3)0.068 (3)
H930.354 (6)0.630 (8)0.673 (2)0.082*
H940.422 (10)0.586 (13)0.685 (3)0.082*
O240.2237 (8)0.3419 (8)0.6576 (2)0.051 (2)
H950.231 (9)0.375 (7)0.6385 (12)0.061*
H960.293 (4)0.347 (8)0.659 (3)0.061*
O250.2531 (10)0.5569 (9)0.5924 (3)0.071 (3)
H970.260 (15)0.574 (10)0.5718 (11)0.086*
H980.227 (14)0.485 (3)0.594 (3)0.086*
O260.0207 (8)0.3605 (9)0.5793 (2)0.050 (2)
H990.053 (6)0.346 (9)0.5593 (9)0.060*
H1000.036 (7)0.347 (11)0.576 (2)0.060*
O270.0495 (14)0.6058 (17)0.5599 (3)0.117 (6)
H1010.117 (6)0.591 (16)0.565 (4)0.140*
H1020.055 (13)0.564 (15)0.543 (3)0.140*
O280.5054 (9)0.2466 (9)0.9336 (3)0.069 (3)
H1030.454 (7)0.179 (3)0.9274 (18)0.082*
H1040.475 (10)0.267 (8)0.949 (2)0.082*
O290.6791 (10)0.4671 (10)0.7679 (4)0.082 (4)
H1050.653 (14)0.513 (11)0.764 (4)0.098*
H1060.726 (12)0.494 (12)0.784 (3)0.098*
O300.2701 (9)0.6871 (9)0.7946 (2)0.057 (3)
H1070.228 (10)0.612 (3)0.792 (3)0.068*
H1080.308 (9)0.710 (9)0.7759 (17)0.068*
O310.1417 (9)0.1217 (10)0.6826 (3)0.068 (3)
H1090.140 (10)0.176 (6)0.671 (3)0.082*
H1100.201 (9)0.161 (7)0.696 (3)0.082*
O320.8588 (8)0.9988 (8)0.8422 (3)0.052 (2)
H1110.798 (5)1.006 (9)0.848 (2)0.062*
H1120.826 (7)0.932 (6)0.833 (3)0.062*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
In10.0240 (4)0.0217 (4)0.0228 (3)0.0113 (3)0.0008 (3)0.0008 (3)
S10.0443 (19)0.0238 (15)0.0333 (15)0.0062 (14)0.0101 (14)0.0011 (12)
S20.0306 (15)0.0251 (14)0.0267 (12)0.0135 (12)0.0037 (11)0.0023 (11)
O10.028 (4)0.049 (5)0.028 (4)0.028 (4)0.007 (3)0.007 (4)
O20.052 (6)0.130 (10)0.070 (7)0.074 (7)0.019 (5)0.039 (7)
O30.028 (4)0.039 (5)0.033 (4)0.021 (4)0.004 (3)0.017 (4)
O40.021 (4)0.070 (6)0.041 (5)0.026 (4)0.001 (4)0.010 (4)
N10.023 (5)0.024 (5)0.025 (5)0.011 (4)0.006 (4)0.004 (4)
N20.022 (5)0.016 (4)0.027 (5)0.006 (4)0.004 (4)0.001 (4)
C10.037 (7)0.038 (7)0.031 (6)0.007 (6)0.016 (5)0.006 (5)
C20.017 (5)0.046 (7)0.025 (6)0.010 (5)0.004 (4)0.014 (5)
C30.031 (7)0.047 (8)0.037 (7)0.020 (6)0.007 (5)0.022 (6)
C40.109 (14)0.044 (9)0.022 (7)0.016 (9)0.005 (7)0.004 (6)
C50.041 (9)0.067 (11)0.102 (13)0.007 (8)0.041 (9)0.035 (10)
C60.030 (6)0.028 (6)0.022 (5)0.013 (5)0.001 (5)0.003 (4)
C70.026 (6)0.031 (6)0.028 (6)0.011 (5)0.001 (5)0.002 (5)
C80.026 (6)0.053 (8)0.037 (7)0.023 (6)0.000 (5)0.004 (6)
C90.042 (7)0.033 (6)0.022 (6)0.013 (6)0.010 (5)0.006 (5)
C100.045 (8)0.049 (8)0.042 (7)0.032 (7)0.012 (6)0.005 (6)
C110.032 (6)0.022 (6)0.026 (6)0.015 (5)0.005 (5)0.006 (4)
C120.027 (6)0.017 (5)0.028 (6)0.003 (5)0.007 (5)0.006 (4)
In20.0236 (4)0.0210 (4)0.0236 (3)0.0113 (4)0.0019 (3)0.0007 (3)
S30.0221 (14)0.0349 (16)0.0361 (15)0.0114 (12)0.0026 (12)0.0049 (13)
S40.0315 (15)0.0310 (16)0.0272 (13)0.0141 (13)0.0054 (12)0.0055 (11)
O50.040 (5)0.017 (4)0.025 (4)0.015 (4)0.002 (3)0.004 (3)
O60.049 (5)0.023 (4)0.037 (4)0.021 (4)0.004 (4)0.001 (3)
O70.042 (5)0.030 (4)0.032 (4)0.025 (4)0.012 (4)0.006 (3)
O80.101 (9)0.074 (7)0.059 (6)0.078 (8)0.040 (6)0.032 (5)
N30.029 (5)0.022 (5)0.020 (4)0.015 (4)0.001 (4)0.002 (4)
N40.025 (5)0.030 (5)0.018 (4)0.013 (4)0.014 (4)0.007 (4)
C130.028 (6)0.035 (6)0.020 (5)0.016 (5)0.003 (4)0.004 (4)
C140.032 (6)0.022 (5)0.019 (5)0.017 (5)0.003 (4)0.011 (4)
C150.018 (5)0.026 (6)0.034 (6)0.009 (5)0.008 (4)0.000 (5)
C160.047 (8)0.038 (7)0.057 (8)0.027 (7)0.001 (7)0.011 (6)
C170.060 (9)0.053 (9)0.024 (6)0.028 (7)0.003 (6)0.003 (5)
C180.026 (6)0.026 (6)0.025 (5)0.008 (5)0.000 (5)0.001 (4)
C190.027 (6)0.035 (6)0.016 (5)0.017 (5)0.001 (4)0.000 (4)
C200.039 (7)0.033 (6)0.023 (5)0.027 (6)0.002 (5)0.003 (5)
C210.034 (7)0.054 (8)0.030 (6)0.014 (6)0.004 (6)0.013 (6)
C220.053 (9)0.044 (8)0.059 (9)0.026 (7)0.022 (7)0.025 (7)
C230.020 (6)0.027 (6)0.035 (6)0.008 (5)0.005 (5)0.004 (5)
C240.029 (6)0.037 (7)0.031 (6)0.023 (6)0.008 (5)0.001 (5)
In30.0224 (3)0.0218 (4)0.0234 (3)0.0126 (4)0.0014 (4)0.0008 (3)
S50.0300 (15)0.0350 (16)0.0371 (14)0.0234 (13)0.0037 (12)0.0072 (12)
S60.0481 (18)0.0346 (17)0.0293 (13)0.0258 (16)0.0126 (13)0.0018 (12)
O90.034 (4)0.026 (4)0.025 (4)0.013 (4)0.005 (3)0.002 (3)
O100.027 (4)0.030 (4)0.046 (5)0.013 (4)0.002 (4)0.007 (4)
O110.022 (4)0.016 (4)0.030 (4)0.002 (3)0.007 (3)0.005 (3)
O120.042 (5)0.020 (4)0.033 (4)0.006 (4)0.004 (4)0.003 (3)
N50.022 (4)0.015 (4)0.019 (4)0.007 (4)0.002 (3)0.000 (3)
N60.018 (4)0.031 (5)0.022 (4)0.015 (4)0.003 (3)0.003 (4)
C250.041 (7)0.029 (6)0.021 (5)0.019 (6)0.007 (5)0.001 (5)
C260.019 (5)0.021 (5)0.026 (5)0.013 (4)0.008 (4)0.009 (4)
C270.023 (5)0.021 (5)0.023 (5)0.013 (5)0.005 (4)0.000 (4)
C280.027 (6)0.030 (6)0.018 (5)0.013 (5)0.006 (4)0.006 (4)
C290.030 (6)0.024 (6)0.033 (6)0.016 (5)0.000 (5)0.002 (5)
C300.028 (6)0.021 (6)0.015 (5)0.007 (5)0.005 (4)0.000 (4)
C310.068 (9)0.055 (8)0.019 (5)0.039 (8)0.006 (5)0.002 (5)
C320.031 (6)0.033 (7)0.038 (6)0.016 (6)0.007 (5)0.003 (5)
C330.034 (6)0.058 (8)0.021 (6)0.022 (6)0.001 (5)0.007 (6)
C340.041 (7)0.044 (8)0.033 (6)0.025 (6)0.008 (5)0.004 (6)
C350.023 (6)0.028 (6)0.021 (5)0.013 (5)0.012 (4)0.009 (5)
C360.021 (6)0.030 (6)0.032 (6)0.015 (5)0.002 (5)0.000 (5)
In40.0291 (4)0.0262 (5)0.0233 (4)0.0157 (3)0.0023 (4)0.0032 (4)
S70.0376 (17)0.0266 (15)0.0382 (16)0.0137 (13)0.0018 (13)0.0051 (13)
S80.0339 (16)0.0318 (16)0.0274 (14)0.0141 (13)0.0001 (12)0.0105 (12)
O130.037 (5)0.043 (5)0.026 (4)0.023 (4)0.007 (4)0.010 (4)
O140.037 (5)0.074 (7)0.032 (4)0.030 (5)0.009 (4)0.012 (4)
O150.023 (4)0.040 (5)0.027 (4)0.014 (4)0.003 (3)0.007 (3)
O160.038 (5)0.053 (6)0.038 (5)0.023 (5)0.003 (4)0.014 (4)
N70.029 (5)0.040 (6)0.022 (5)0.019 (5)0.001 (4)0.005 (4)
N80.032 (5)0.025 (5)0.020 (4)0.018 (4)0.008 (4)0.012 (4)
C370.051 (8)0.037 (7)0.015 (5)0.014 (6)0.004 (5)0.001 (5)
C380.023 (6)0.033 (6)0.026 (5)0.011 (5)0.007 (5)0.001 (5)
C390.027 (6)0.035 (7)0.034 (6)0.014 (5)0.002 (5)0.001 (5)
C400.099 (12)0.045 (8)0.017 (6)0.028 (8)0.001 (6)0.008 (6)
C410.040 (8)0.049 (9)0.064 (9)0.013 (7)0.021 (7)0.010 (7)
C420.040 (7)0.046 (7)0.017 (5)0.025 (6)0.001 (5)0.009 (5)
C430.031 (6)0.030 (6)0.021 (6)0.017 (5)0.001 (5)0.006 (5)
C440.028 (6)0.031 (6)0.025 (6)0.015 (5)0.005 (5)0.008 (5)
C450.061 (9)0.040 (7)0.033 (7)0.023 (7)0.017 (7)0.007 (6)
C460.030 (7)0.054 (8)0.041 (7)0.020 (6)0.003 (6)0.006 (6)
C470.042 (7)0.017 (6)0.032 (6)0.011 (5)0.008 (5)0.001 (5)
C480.044 (7)0.029 (6)0.030 (6)0.021 (6)0.002 (5)0.012 (5)
Na10.037 (3)0.027 (2)0.029 (2)0.019 (2)0.0046 (19)0.0011 (18)
Na20.038 (3)0.034 (3)0.035 (3)0.018 (2)0.000 (2)0.007 (2)
Na30.031 (3)0.041 (3)0.047 (3)0.019 (2)0.011 (2)0.008 (2)
Na40.065 (4)0.040 (3)0.056 (3)0.034 (3)0.023 (3)0.009 (2)
O170.049 (6)0.063 (7)0.047 (5)0.036 (5)0.000 (5)0.007 (5)
O180.097 (9)0.097 (9)0.084 (8)0.078 (8)0.059 (8)0.066 (8)
O190.036 (5)0.041 (5)0.043 (5)0.021 (4)0.003 (4)0.005 (4)
O200.042 (5)0.031 (4)0.035 (5)0.015 (4)0.001 (4)0.005 (4)
O210.041 (5)0.048 (6)0.054 (6)0.020 (5)0.008 (4)0.002 (5)
O220.049 (6)0.045 (6)0.042 (5)0.022 (5)0.010 (4)0.007 (4)
O230.036 (6)0.054 (7)0.112 (9)0.020 (5)0.004 (6)0.018 (6)
O240.045 (5)0.060 (6)0.045 (5)0.024 (5)0.007 (5)0.011 (5)
O250.056 (7)0.058 (7)0.113 (9)0.038 (6)0.012 (7)0.032 (7)
O260.048 (6)0.066 (6)0.046 (5)0.036 (5)0.009 (4)0.007 (5)
O270.142 (14)0.221 (19)0.065 (8)0.149 (15)0.012 (8)0.029 (10)
O280.071 (8)0.054 (7)0.086 (8)0.035 (6)0.030 (6)0.022 (6)
O290.051 (7)0.057 (7)0.133 (12)0.024 (6)0.006 (7)0.038 (7)
O300.038 (6)0.048 (6)0.081 (7)0.019 (5)0.003 (5)0.013 (5)
O310.047 (6)0.079 (8)0.069 (8)0.023 (6)0.014 (5)0.003 (6)
O320.055 (6)0.047 (6)0.060 (6)0.031 (5)0.001 (5)0.009 (5)
Geometric parameters (Å, º) top
In1—O12.226 (7)C26—H431.0000
In1—O32.231 (7)C27—Na32.928 (11)
In1—N12.316 (9)C28—C341.529 (16)
In1—N22.322 (9)C28—C291.560 (14)
In1—S12.459 (3)C28—C331.566 (15)
In1—S22.474 (3)C29—C301.541 (15)
S1—C11.853 (12)C29—H441.0000
S2—C61.873 (12)C31—H450.9800
O1—C31.310 (14)C31—H460.9800
O1—Na12.402 (8)C31—H470.9800
O2—C31.241 (15)C32—H480.9800
O2—Na4i2.315 (11)C32—H490.9800
O2—Na12.796 (11)C32—H500.9800
O3—C81.257 (15)C33—H510.9800
O4—C81.229 (14)C33—H520.9800
N1—C21.457 (13)C33—H530.9800
N1—C111.504 (13)C34—H540.9800
N1—H11.0000C34—H550.9800
N2—C71.465 (14)C34—H560.9800
N2—C121.466 (13)C35—C361.537 (15)
N2—H21.0000C35—H570.9900
C1—C21.528 (17)C35—H580.9900
C1—C41.531 (19)C36—H590.9900
C1—C51.536 (18)C36—H600.9900
C2—C31.534 (17)In4—O132.238 (8)
C2—H31.0000In4—O152.273 (7)
C3—Na12.963 (13)In4—N82.325 (9)
C4—H40.9800In4—N72.349 (9)
C4—H50.9800In4—S72.450 (3)
C4—H60.9800In4—S82.458 (3)
C5—H70.9800S7—C371.854 (12)
C5—H80.9800S8—C421.863 (13)
C5—H90.9800O13—C391.241 (14)
C6—C101.540 (16)O13—Na42.378 (9)
C6—C71.547 (14)O14—C391.281 (14)
C6—C91.561 (15)O14—Na32.289 (10)
C7—C81.539 (16)O14—Na42.788 (10)
C7—H101.0000O15—C441.279 (14)
C9—H110.9800O16—C441.269 (14)
C9—H120.9800N7—C471.441 (13)
C9—H130.9800N7—C381.468 (14)
C10—H140.9800N7—H611.0000
C10—H150.9800N8—C431.477 (14)
C10—H160.9800N8—C481.480 (13)
C11—C121.519 (15)N8—H621.0000
C11—H170.9900C37—C411.539 (18)
C11—H180.9900C37—C401.551 (15)
C12—H190.9900C37—C381.568 (16)
C12—H200.9900C38—C391.557 (15)
In2—O52.232 (7)C38—H631.0000
In2—O72.250 (7)C39—Na42.928 (12)
In2—N42.290 (9)C40—H640.9800
In2—N32.345 (8)C40—H650.9800
In2—S32.449 (3)C40—H660.9800
In2—S42.468 (3)C41—H670.9800
S3—C131.857 (11)C41—H680.9800
S4—C181.872 (12)C41—H690.9800
O5—C151.267 (13)C42—C461.502 (16)
O5—Na22.382 (8)C42—C451.518 (17)
O6—C151.209 (13)C42—C431.571 (14)
O6—Na12.316 (9)C43—C441.527 (16)
O6—Na22.690 (9)C43—H701.0000
O7—C201.275 (13)C45—H710.9800
O8—C201.236 (14)C45—H720.9800
N3—C141.454 (12)C45—H730.9800
N3—C231.495 (13)C46—H740.9800
N3—H211.0000C46—H750.9800
N4—C191.478 (14)C46—H760.9800
N4—C241.484 (13)C47—C481.497 (16)
N4—H221.0000C47—H770.9900
C13—C171.513 (15)C47—H780.9900
C13—C161.528 (17)C48—H790.9900
C13—C141.576 (15)C48—H800.9900
C14—C151.571 (15)Na1—O182.357 (11)
C14—H231.0000Na1—O192.407 (10)
C15—Na22.853 (12)Na1—O172.450 (10)
C16—H240.9800Na2—O222.402 (10)
C16—H250.9800Na2—O212.428 (11)
C16—H260.9800Na2—O202.451 (10)
C17—H270.9800Na2—Na33.815 (7)
C17—H280.9800Na2—H882.57 (6)
C17—H290.9800Na2—H892.63 (7)
C18—C211.496 (16)Na2—H902.64 (7)
C18—C221.527 (16)Na3—O232.312 (11)
C18—C191.540 (15)Na3—O242.322 (11)
C19—C201.533 (15)Na3—H932.49 (7)
C19—H301.0000Na3—H952.66 (9)
C21—H310.9800Na4—O262.405 (11)
C21—H320.9800Na4—O252.457 (13)
C21—H330.9800Na4—O272.462 (15)
C22—H340.9800Na4—H972.62 (18)
C22—H350.9800O17—H810.86 (3)
C22—H360.9800O17—H820.86 (3)
C23—C241.498 (15)O18—H830.86 (3)
C23—H370.9900O18—H840.86 (3)
C23—H380.9900O19—H850.83 (3)
C24—H390.9900O19—H860.83 (3)
C24—H400.9900O20—H870.86 (3)
In3—O92.261 (8)O20—H880.85 (3)
In3—O112.266 (7)O21—H890.86 (3)
In3—N52.325 (8)O21—H900.84 (3)
In3—N62.333 (9)O22—H910.85 (3)
In3—S62.456 (3)O22—H920.87 (3)
In3—S52.457 (3)O23—H930.85 (3)
S5—C251.867 (12)O23—H940.86 (3)
S6—C281.841 (11)O24—H950.87 (3)
O9—C271.312 (12)O24—H960.89 (3)
O9—Na32.351 (8)O25—H970.86 (3)
O10—C271.252 (12)O25—H980.85 (3)
O10—Na22.460 (9)O26—H990.90 (3)
O10—Na32.768 (9)O26—H1000.87 (3)
O11—C301.257 (13)O27—H1010.85 (3)
O12—C301.252 (13)O27—H1020.86 (3)
N5—C261.459 (12)O28—H1030.85 (3)
N5—C351.484 (13)O28—H1040.86 (3)
N5—H411.0000O29—H1050.86 (3)
N6—C291.457 (14)O29—H1060.85 (3)
N6—C361.482 (13)O30—H1070.88 (3)
N6—H421.0000O30—H1080.88 (3)
C25—C321.526 (16)O31—H1090.88 (3)
C25—C311.548 (15)O31—H1100.88 (3)
C25—C261.559 (14)O32—H1110.89 (3)
C26—C271.525 (14)O32—H1120.86 (3)
O1—In1—O3156.3 (3)H54—C34—H55109.5
O1—In1—N172.5 (3)C28—C34—H56109.5
O3—In1—N186.6 (3)H54—C34—H56109.5
O1—In1—N290.4 (3)H55—C34—H56109.5
O3—In1—N273.3 (3)N5—C35—C36108.8 (8)
N1—In1—N275.7 (3)N5—C35—H57109.9
O1—In1—S186.5 (2)C36—C35—H57109.9
O3—In1—S1102.6 (2)N5—C35—H58109.9
N1—In1—S183.7 (2)C36—C35—H58109.9
N2—In1—S1159.2 (2)H57—C35—H58108.3
O1—In1—S2105.5 (2)N6—C36—C35108.9 (9)
O3—In1—S288.9 (2)N6—C36—H59109.9
N1—In1—S2155.7 (2)C35—C36—H59109.9
N2—In1—S280.2 (2)N6—C36—H60109.9
S1—In1—S2120.52 (10)C35—C36—H60109.9
C1—S1—In194.9 (4)H59—C36—H60108.3
C6—S2—In196.5 (3)O13—In4—O15154.7 (3)
C3—O1—In1112.2 (7)O13—In4—N888.9 (3)
C3—O1—Na1101.9 (7)O15—In4—N872.4 (3)
In1—O1—Na1143.0 (4)O13—In4—N772.2 (3)
C3—O2—Na4i136.8 (10)O15—In4—N786.3 (3)
C3—O2—Na185.2 (7)N8—In4—N775.1 (3)
Na4i—O2—Na1113.5 (4)O13—In4—S786.9 (2)
C8—O3—In1114.1 (7)O15—In4—S7104.1 (2)
C2—N1—C11115.3 (9)N8—In4—S7158.3 (2)
C2—N1—In199.1 (6)N7—In4—S783.4 (2)
C11—N1—In1108.4 (6)O13—In4—S8105.0 (2)
C2—N1—H1111.1O15—In4—S889.2 (2)
C11—N1—H1111.1N8—In4—S881.3 (2)
In1—N1—H1111.1N7—In4—S8156.3 (2)
C7—N2—C12114.9 (9)S7—In4—S8120.31 (10)
C7—N2—In199.4 (6)C37—S7—In496.8 (4)
C12—N2—In1109.9 (6)C42—S8—In497.6 (3)
C7—N2—H2110.7C39—O13—In4111.7 (7)
C12—N2—H2110.7C39—O13—Na4103.5 (7)
In1—N2—H2110.7In4—O13—Na4142.1 (4)
C2—C1—C4110.1 (10)C39—O14—Na3138.6 (8)
C2—C1—C5110.7 (13)C39—O14—Na483.3 (7)
C4—C1—C5107.1 (12)Na3—O14—Na4134.3 (4)
C2—C1—S1113.6 (8)C44—O15—In4111.5 (7)
C4—C1—S1106.5 (10)C47—N7—C38118.4 (9)
C5—C1—S1108.5 (9)C47—N7—In4108.9 (7)
N1—C2—C1110.5 (10)C38—N7—In498.9 (6)
N1—C2—C3108.1 (9)C47—N7—H61110.0
C1—C2—C3111.6 (10)C38—N7—H61110.0
N1—C2—H3108.9In4—N7—H61110.0
C1—C2—H3108.9C43—N8—C48115.1 (9)
C3—C2—H3108.9C43—N8—In4100.2 (6)
O2—C3—O1122.5 (12)C48—N8—In4110.8 (7)
O2—C3—C2121.1 (11)C43—N8—H62110.1
O1—C3—C2116.3 (10)C48—N8—H62110.1
O2—C3—Na170.1 (7)In4—N8—H62110.1
O1—C3—Na152.5 (6)C41—C37—C40109.2 (11)
C2—C3—Na1167.8 (8)C41—C37—C38107.7 (11)
C1—C4—H4109.5C40—C37—C38108.8 (10)
C1—C4—H5109.5C41—C37—S7109.8 (9)
H4—C4—H5109.5C40—C37—S7108.5 (10)
C1—C4—H6109.5C38—C37—S7112.8 (8)
H4—C4—H6109.5N7—C38—C39106.3 (8)
H5—C4—H6109.5N7—C38—C37111.0 (10)
C1—C5—H7109.5C39—C38—C37109.7 (9)
C1—C5—H8109.5N7—C38—H63109.9
H7—C5—H8109.5C39—C38—H63109.9
C1—C5—H9109.5C37—C38—H63109.9
H7—C5—H9109.5O13—C39—O14122.8 (11)
H8—C5—H9109.5O13—C39—C38120.1 (11)
C10—C6—C7110.3 (10)O14—C39—C38117.1 (10)
C10—C6—C9106.9 (9)O13—C39—Na452.1 (6)
C7—C6—C9109.7 (9)O14—C39—Na471.0 (6)
C10—C6—S2107.8 (8)C38—C39—Na4171.6 (8)
C7—C6—S2112.8 (8)C37—C40—H64109.5
C9—C6—S2109.2 (8)C37—C40—H65109.5
N2—C7—C8107.2 (9)H64—C40—H65109.5
N2—C7—C6110.7 (9)C37—C40—H66109.5
C8—C7—C6113.4 (10)H64—C40—H66109.5
N2—C7—H10108.5H65—C40—H66109.5
C8—C7—H10108.5C37—C41—H67109.5
C6—C7—H10108.5C37—C41—H68109.5
O4—C8—O3124.5 (12)H67—C41—H68109.5
O4—C8—C7118.7 (12)C37—C41—H69109.5
O3—C8—C7116.8 (10)H67—C41—H69109.5
C6—C9—H11109.5H68—C41—H69109.5
C6—C9—H12109.5C46—C42—C45109.9 (10)
H11—C9—H12109.5C46—C42—C43109.6 (9)
C6—C9—H13109.5C45—C42—C43107.7 (10)
H11—C9—H13109.5C46—C42—S8108.3 (9)
H12—C9—H13109.5C45—C42—S8108.8 (8)
C6—C10—H14109.5C43—C42—S8112.6 (8)
C6—C10—H15109.5N8—C43—C44106.4 (9)
H14—C10—H15109.5N8—C43—C42110.4 (9)
C6—C10—H16109.5C44—C43—C42112.3 (9)
H14—C10—H16109.5N8—C43—H70109.2
H15—C10—H16109.5C44—C43—H70109.2
N1—C11—C12107.2 (8)C42—C43—H70109.2
N1—C11—H17110.3O16—C44—O15122.2 (10)
C12—C11—H17110.3O16—C44—C43118.4 (10)
N1—C11—H18110.3O15—C44—C43119.4 (10)
C12—C11—H18110.3C42—C45—H71109.5
H17—C11—H18108.5C42—C45—H72109.5
N2—C12—C11110.1 (9)H71—C45—H72109.5
N2—C12—H19109.6C42—C45—H73109.5
C11—C12—H19109.6H71—C45—H73109.5
N2—C12—H20109.6H72—C45—H73109.5
C11—C12—H20109.6C42—C46—H74109.5
H19—C12—H20108.2C42—C46—H75109.5
O5—In2—O7157.0 (3)H74—C46—H75109.5
O5—In2—N488.7 (3)C42—C46—H76109.5
O7—In2—N472.7 (3)H74—C46—H76109.5
O5—In2—N373.4 (3)H75—C46—H76109.5
O7—In2—N388.7 (3)N7—C47—C48112.9 (9)
N4—In2—N376.0 (3)N7—C47—H77109.0
O5—In2—S389.0 (2)C48—C47—H77109.0
O7—In2—S3103.1 (2)N7—C47—H78109.0
N4—In2—S3157.7 (2)C48—C47—H78109.0
N3—In2—S382.1 (2)H77—C47—H78107.8
O5—In2—S4101.8 (2)N8—C48—C47109.6 (9)
O7—In2—S488.7 (2)N8—C48—H79109.8
N4—In2—S480.8 (2)C47—C48—H79109.8
N3—In2—S4156.4 (2)N8—C48—H80109.8
S3—In2—S4121.30 (10)C47—C48—H80109.8
C13—S3—In296.4 (4)H79—C48—H80108.2
C18—S4—In297.0 (4)O6—Na1—O18124.5 (4)
C15—O5—In2114.2 (7)O6—Na1—O1115.3 (3)
C15—O5—Na298.2 (6)O18—Na1—O1112.6 (5)
In2—O5—Na2144.5 (4)O6—Na1—O1988.7 (3)
C15—O6—Na1140.2 (8)O18—Na1—O1985.7 (4)
C15—O6—Na285.1 (7)O1—Na1—O19125.3 (3)
Na1—O6—Na2128.9 (3)O6—Na1—O1788.5 (3)
C20—O7—In2112.1 (7)O18—Na1—O1775.6 (4)
C14—N3—C23114.5 (9)O1—Na1—O1777.9 (3)
C14—N3—In297.8 (6)O19—Na1—O17155.0 (3)
C23—N3—In2108.2 (6)O6—Na1—O2121.1 (4)
C14—N3—H21111.8O18—Na1—O2110.5 (5)
C23—N3—H21111.8O1—Na1—O250.3 (3)
In2—N3—H21111.8O19—Na1—O275.0 (3)
C19—N4—C24116.1 (8)O17—Na1—O2126.9 (3)
C19—N4—In2101.4 (6)O6—Na1—C3120.8 (4)
C24—N4—In2109.9 (6)O18—Na1—C3114.6 (5)
C19—N4—H22109.7O1—Na1—C325.6 (3)
C24—N4—H22109.7O19—Na1—C399.6 (4)
In2—N4—H22109.7O17—Na1—C3103.1 (4)
C17—C13—C16109.3 (10)O2—Na1—C324.7 (3)
C17—C13—C14109.1 (9)O5—Na2—O2287.0 (3)
C16—C13—C14109.4 (10)O5—Na2—O21140.6 (3)
C17—C13—S3108.2 (9)O22—Na2—O21132.2 (4)
C16—C13—S3108.1 (8)O5—Na2—O2098.2 (3)
C14—C13—S3112.7 (7)O22—Na2—O2085.4 (3)
N3—C14—C15110.9 (8)O21—Na2—O2083.1 (3)
N3—C14—C13110.1 (9)O5—Na2—O10105.5 (3)
C15—C14—C13110.1 (8)O22—Na2—O1085.9 (3)
N3—C14—H23108.6O21—Na2—O1084.9 (3)
C15—C14—H23108.6O20—Na2—O10154.2 (3)
C13—C14—H23108.6O5—Na2—O650.9 (2)
O6—C15—O5125.0 (11)O22—Na2—O6137.7 (3)
O6—C15—C14119.9 (10)O21—Na2—O690.1 (3)
O5—C15—C14115.0 (9)O20—Na2—O6101.6 (3)
O6—C15—Na269.9 (6)O10—Na2—O6101.1 (3)
O5—C15—Na255.7 (5)O5—Na2—C1526.1 (3)
C14—C15—Na2169.1 (7)O22—Na2—C15112.8 (3)
C13—C16—H24109.5O21—Na2—C15115.0 (4)
C13—C16—H25109.5O20—Na2—C15103.2 (3)
H24—C16—H25109.5O10—Na2—C15102.6 (3)
C13—C16—H26109.5O6—Na2—C1525.0 (3)
H24—C16—H26109.5O5—Na2—Na3134.3 (3)
H25—C16—H26109.5O22—Na2—Na360.2 (3)
C13—C17—H27109.5O21—Na2—Na380.2 (3)
C13—C17—H28109.5O20—Na2—Na3108.8 (3)
H27—C17—H28109.5O10—Na2—Na346.4 (2)
C13—C17—H29109.5O6—Na2—Na3146.5 (2)
H27—C17—H29109.5C15—Na2—Na3146.1 (3)
H28—C17—H29109.5O5—Na2—H88104 (2)
C21—C18—C22108.5 (10)O22—Na2—H88103.9 (9)
C21—C18—C19109.7 (9)O21—Na2—H8866.5 (16)
C22—C18—C19109.6 (9)O20—Na2—H8819.4 (8)
C21—C18—S4108.9 (8)O10—Na2—H88149 (2)
C22—C18—S4107.5 (8)O6—Na2—H8891.3 (19)
C19—C18—S4112.5 (8)C15—Na2—H88101 (2)
N4—C19—C20105.8 (8)Na3—Na2—H88113 (2)
N4—C19—C18110.0 (8)O5—Na2—H89129.7 (17)
C20—C19—C18113.0 (9)O22—Na2—H89135 (2)
N4—C19—H30109.3O21—Na2—H8918.9 (9)
C20—C19—H30109.3O20—Na2—H8967.0 (16)
C18—C19—H30109.3O10—Na2—H89103.7 (10)
O8—C20—O7123.4 (11)O6—Na2—H8984 (2)
O8—C20—C19117.7 (10)C15—Na2—H89108 (2)
O7—C20—C19118.9 (10)Na3—Na2—H8995.1 (14)
C18—C21—H31109.5H88—Na2—H8949.0 (18)
C18—C21—H32109.5O5—Na2—H90159.0 (10)
H31—C21—H32109.5O22—Na2—H90113.7 (10)
C18—C21—H33109.5O21—Na2—H9018.6 (9)
H31—C21—H33109.5O20—Na2—H9081 (2)
H32—C21—H33109.5O10—Na2—H9081 (2)
C18—C22—H34109.5O6—Na2—H90108.6 (10)
C18—C22—H35109.5C15—Na2—H90133.6 (10)
H34—C22—H35109.5Na3—Na2—H9064.3 (13)
C18—C22—H36109.5H88—Na2—H9068 (3)
H34—C22—H36109.5H89—Na2—H9030.9 (9)
H35—C22—H36109.5O14—Na3—O2399.5 (4)
N3—C23—C24108.7 (9)O14—Na3—O24108.4 (4)
N3—C23—H37110.0O23—Na3—O2490.2 (4)
C24—C23—H37110.0O14—Na3—O9108.5 (3)
N3—C23—H38110.0O23—Na3—O9140.0 (4)
C24—C23—H38110.0O24—Na3—O9106.9 (4)
H37—C23—H38108.3O14—Na3—O10120.8 (3)
N4—C24—C23110.5 (9)O23—Na3—O1090.1 (4)
N4—C24—H39109.5O24—Na3—O10130.0 (4)
C23—C24—H39109.5O9—Na3—O1051.1 (3)
N4—C24—H40109.5O14—Na3—C27118.5 (3)
C23—C24—H40109.5O23—Na3—C27114.5 (4)
H39—C24—H40108.1O24—Na3—C27120.3 (4)
O9—In3—O11154.0 (3)O9—Na3—C2726.0 (3)
O9—In3—N571.9 (3)O10—Na3—C2725.2 (2)
O11—In3—N584.2 (3)O14—Na3—Na2142.3 (3)
O9—In3—N691.6 (3)O23—Na3—Na258.3 (3)
O11—In3—N672.1 (3)O24—Na3—Na2102.1 (3)
N5—In3—N675.7 (3)O9—Na3—Na282.4 (2)
O9—In3—S6108.4 (2)O10—Na3—Na240.07 (19)
O11—In3—S689.2 (2)C27—Na3—Na259.3 (2)
N5—In3—S6156.3 (2)O14—Na3—H9380.7 (13)
N6—In3—S680.7 (2)O23—Na3—H9320.0 (9)
O9—In3—S586.3 (2)O24—Na3—H9390 (3)
O11—In3—S5101.7 (2)O9—Na3—H93157 (3)
N5—In3—S583.9 (2)O10—Na3—H93106 (2)
N6—In3—S5159.0 (2)C27—Na3—H93131 (2)
S6—In3—S5119.79 (10)Na2—Na3—H9377.9 (12)
C25—S5—In395.7 (3)O14—Na3—H9591.6 (16)
C28—S6—In397.1 (3)O23—Na3—H9585 (2)
C27—O9—In3110.8 (6)O24—Na3—H9518.7 (14)
C27—O9—Na3102.4 (6)O9—Na3—H95121.3 (17)
In3—O9—Na3146.3 (4)O10—Na3—H95147.6 (16)
C27—O10—Na2131.6 (7)C27—Na3—H95138.4 (14)
C27—O10—Na384.5 (6)Na2—Na3—H95113.9 (19)
Na2—O10—Na393.5 (3)H93—Na3—H9579 (4)
C30—O11—In3112.7 (6)O2ii—Na4—O13111.6 (4)
C26—N5—C35116.4 (8)O2ii—Na4—O26146.7 (4)
C26—N5—In399.8 (6)O13—Na4—O26101.3 (4)
C35—N5—In3108.3 (6)O2ii—Na4—O2575.3 (4)
C26—N5—H41110.6O13—Na4—O25133.0 (4)
C35—N5—H41110.6O26—Na4—O2585.9 (4)
In3—N5—H41110.6O2ii—Na4—O2782.6 (6)
C29—N6—C36114.9 (8)O13—Na4—O2787.4 (4)
C29—N6—In3100.2 (6)O26—Na4—O2794.6 (5)
C36—N6—In3110.5 (6)O25—Na4—O27138.8 (5)
C29—N6—H42110.3O2ii—Na4—O14106.4 (4)
C36—N6—H42110.3O13—Na4—O1450.0 (3)
In3—N6—H42110.3O26—Na4—O1498.1 (3)
C32—C25—C31108.5 (9)O25—Na4—O1483.1 (4)
C32—C25—C26110.1 (9)O27—Na4—O14137.1 (4)
C31—C25—C26110.1 (9)O2ii—Na4—C39109.6 (4)
C32—C25—S5108.1 (8)O13—Na4—C3924.3 (3)
C31—C25—S5107.6 (8)O26—Na4—C39102.4 (4)
C26—C25—S5112.3 (7)O25—Na4—C39108.7 (4)
N5—C26—C27107.8 (8)O27—Na4—C39111.4 (4)
N5—C26—C25109.6 (9)O14—Na4—C3925.7 (3)
C27—C26—C25112.1 (8)O2ii—Na4—H9768 (3)
N5—C26—H43109.1O13—Na4—H97151.9 (18)
C27—C26—H43109.1O26—Na4—H9785 (3)
C25—C26—H43109.1O25—Na4—H9719.2 (15)
O10—C27—O9121.8 (9)O27—Na4—H97119.6 (16)
O10—C27—C26120.4 (9)O14—Na4—H97102.2 (17)
O9—C27—C26117.9 (9)C39—Na4—H97127.6 (17)
O10—C27—Na370.3 (6)Na1—O17—H81122 (9)
O9—C27—Na351.7 (5)Na1—O17—H82109 (9)
C26—C27—Na3168.7 (7)H81—O17—H82107 (5)
C34—C28—C29109.0 (9)Na1—O18—H83122 (9)
C34—C28—C33108.0 (9)Na1—O18—H84116 (9)
C29—C28—C33108.2 (9)H83—O18—H84108 (5)
C34—C28—S6108.9 (8)Na1—O19—H85111 (8)
C29—C28—S6114.0 (7)Na1—O19—H86116 (8)
C33—C28—S6108.5 (8)H85—O19—H86114 (5)
N6—C29—C30106.0 (9)Na2—O20—H87121 (8)
N6—C29—C28110.4 (9)Na2—O20—H8888 (4)
C30—C29—C28112.5 (9)H87—O20—H88107 (4)
N6—C29—H44109.3Na2—O21—H8994 (5)
C30—C29—H44109.3Na2—O21—H9095 (5)
C28—C29—H44109.3H89—O21—H90111 (5)
O12—C30—O11123.2 (10)Na2—O22—H91103 (9)
O12—C30—C29118.2 (10)Na2—O22—H92105 (8)
O11—C30—C29118.6 (9)H91—O22—H92106 (5)
C25—C31—H45109.5Na3—O23—H9392 (5)
C25—C31—H46109.5Na3—O23—H94119 (10)
H45—C31—H46109.5H93—O23—H94108 (5)
C25—C31—H47109.5Na3—O24—H95103 (7)
H45—C31—H47109.5Na3—O24—H96119 (7)
H46—C31—H47109.5H95—O24—H96101 (4)
C25—C32—H48109.5Na4—O25—H9791 (10)
C25—C32—H49109.5Na4—O25—H98100 (10)
H48—C32—H49109.5H97—O25—H98107 (5)
C25—C32—H50109.5Na4—O26—H99114 (7)
H48—C32—H50109.5Na4—O26—H100105 (9)
H49—C32—H50109.5H99—O26—H100100 (4)
C28—C33—H51109.5Na4—O27—H101123 (10)
C28—C33—H52109.5Na4—O27—H10299 (10)
H51—C33—H52109.5H101—O27—H102108 (5)
C28—C33—H53109.5H103—O28—H104107 (5)
H51—C33—H53109.5H105—O29—H106108 (5)
H52—C33—H53109.5H107—O30—H108103 (4)
C28—C34—H54109.5H109—O31—H110102 (4)
C28—C34—H55109.5H111—O32—H112101 (4)
In1—S1—C1—C216.8 (9)N3—C23—C24—N459.1 (12)
In1—S1—C1—C4104.6 (9)In3—S5—C25—C32140.8 (7)
In1—S1—C1—C5140.4 (11)In3—S5—C25—C31102.2 (7)
C11—N1—C2—C1177.8 (8)In3—S5—C25—C2619.1 (8)
In1—N1—C2—C166.8 (9)C35—N5—C26—C2760.9 (10)
C11—N1—C2—C359.8 (12)In3—N5—C26—C2755.2 (8)
In1—N1—C2—C355.6 (9)C35—N5—C26—C25176.8 (8)
C4—C1—C2—N159.3 (13)In3—N5—C26—C2567.0 (8)
C5—C1—C2—N1177.5 (10)C32—C25—C26—N5177.8 (8)
S1—C1—C2—N160.1 (11)C31—C25—C26—N558.1 (11)
C4—C1—C2—C3179.6 (11)S5—C25—C26—N561.7 (10)
C5—C1—C2—C362.2 (13)C32—C25—C26—C2762.5 (11)
S1—C1—C2—C360.2 (12)C31—C25—C26—C27177.8 (9)
Na4i—O2—C3—O1117.1 (13)S5—C25—C26—C2758.0 (10)
Na1—O2—C3—O12.5 (13)Na2—O10—C27—O994.2 (11)
Na4i—O2—C3—C266 (2)Na3—O10—C27—O94.3 (9)
Na1—O2—C3—C2174.6 (11)Na2—O10—C27—C2685.9 (11)
Na4i—O2—C3—Na1119.7 (13)Na3—O10—C27—C26175.8 (9)
In1—O1—C3—O2168.1 (12)Na2—O10—C27—Na389.9 (7)
Na1—O1—C3—O23.0 (15)In3—O9—C27—O10169.0 (8)
In1—O1—C3—C29.1 (13)Na3—O9—C27—O105.2 (11)
Na1—O1—C3—C2174.2 (9)In3—O9—C27—C2610.8 (10)
In1—O1—C3—Na1165.1 (8)Na3—O9—C27—C26174.9 (7)
N1—C2—C3—O2147.8 (13)In3—O9—C27—Na3174.2 (7)
C1—C2—C3—O290.4 (15)N5—C26—C27—O10147.1 (9)
N1—C2—C3—O134.9 (14)C25—C26—C27—O1092.2 (11)
C1—C2—C3—O186.8 (13)N5—C26—C27—O933.1 (12)
N1—C2—C3—Na157 (4)C25—C26—C27—O987.7 (11)
C1—C2—C3—Na165 (4)N5—C26—C27—Na312 (4)
In1—S2—C6—C10125.0 (7)C25—C26—C27—Na3108 (3)
In1—S2—C6—C73.0 (8)In3—S6—C28—C34126.4 (7)
In1—S2—C6—C9119.2 (7)In3—S6—C28—C294.4 (8)
C12—N2—C7—C862.0 (12)In3—S6—C28—C33116.2 (7)
In1—N2—C7—C855.2 (9)C36—N6—C29—C3062.6 (11)
C12—N2—C7—C6173.8 (9)In3—N6—C29—C3055.8 (8)
In1—N2—C7—C668.9 (9)C36—N6—C29—C28175.3 (8)
C10—C6—C7—N2169.8 (9)In3—N6—C29—C2866.3 (8)
C9—C6—C7—N272.7 (12)C34—C28—C29—N6171.0 (9)
S2—C6—C7—N249.2 (11)C33—C28—C29—N671.8 (11)
C10—C6—C7—C849.3 (13)S6—C28—C29—N649.0 (11)
C9—C6—C7—C8166.8 (10)C34—C28—C29—C3052.8 (12)
S2—C6—C7—C871.3 (11)C33—C28—C29—C30170.0 (9)
In1—O3—C8—O4178.5 (10)S6—C28—C29—C3069.1 (11)
In1—O3—C8—C73.7 (14)In3—O11—C30—O12179.0 (8)
N2—C7—C8—O4138.2 (11)In3—O11—C30—C290.0 (12)
C6—C7—C8—O499.3 (14)N6—C29—C30—O12139.6 (10)
N2—C7—C8—O343.8 (14)C28—C29—C30—O1299.7 (11)
C6—C7—C8—O378.6 (13)N6—C29—C30—O1141.4 (13)
C2—N1—C11—C12158.0 (9)C28—C29—C30—O1179.3 (12)
In1—N1—C11—C1248.0 (9)C26—N5—C35—C36159.8 (8)
C7—N2—C12—C11152.0 (9)In3—N5—C35—C3648.5 (9)
In1—N2—C12—C1140.9 (10)C29—N6—C36—C35151.5 (9)
N1—C11—C12—N260.5 (11)In3—N6—C36—C3539.0 (9)
In2—S3—C13—C17112.2 (8)N5—C35—C36—N659.6 (11)
In2—S3—C13—C16129.5 (8)In4—S7—C37—C41133.9 (9)
In2—S3—C13—C148.5 (8)In4—S7—C37—C40106.8 (9)
C23—N3—C14—C1560.9 (11)In4—S7—C37—C3813.8 (9)
In2—N3—C14—C1553.2 (8)C47—N7—C38—C3964.1 (12)
C23—N3—C14—C13177.0 (8)In4—N7—C38—C3953.1 (9)
In2—N3—C14—C1368.9 (7)C47—N7—C38—C37176.7 (9)
C17—C13—C14—N365.1 (11)In4—N7—C38—C3766.1 (9)
C16—C13—C14—N3175.4 (8)C41—C37—C38—N7178.7 (9)
S3—C13—C14—N355.1 (10)C40—C37—C38—N763.1 (12)
C17—C13—C14—C15172.3 (9)S7—C37—C38—N757.4 (11)
C16—C13—C14—C1552.8 (11)C41—C37—C38—C3961.5 (12)
S3—C13—C14—C1567.5 (10)C40—C37—C38—C39179.8 (10)
Na1—O6—C15—O5142.7 (9)S7—C37—C38—C3959.8 (12)
Na2—O6—C15—O59.1 (11)In4—O13—C39—O14173.4 (9)
Na1—O6—C15—C1433.2 (17)Na4—O13—C39—O147.7 (14)
Na2—O6—C15—C14175.0 (9)In4—O13—C39—C3810.5 (14)
Na1—O6—C15—Na2151.8 (11)Na4—O13—C39—C38176.2 (9)
In2—O5—C15—O6175.5 (9)In4—O13—C39—Na4165.8 (8)
Na2—O5—C15—O610.4 (13)Na3—O14—C39—O13152.1 (10)
In2—O5—C15—C148.4 (11)Na4—O14—C39—O136.4 (12)
Na2—O5—C15—C14173.5 (7)Na3—O14—C39—C3824.1 (18)
In2—O5—C15—Na2165.1 (7)Na4—O14—C39—C38177.4 (10)
N3—C14—C15—O6141.5 (10)Na3—O14—C39—Na4158.5 (12)
C13—C14—C15—O696.4 (12)N7—C38—C39—O1333.2 (15)
N3—C14—C15—O534.9 (13)C37—C38—C39—O1386.9 (13)
C13—C14—C15—O587.3 (11)N7—C38—C39—O14143.1 (11)
N3—C14—C15—Na265 (4)C37—C38—C39—O1496.8 (13)
C13—C14—C15—Na258 (4)In4—S8—C42—C46127.9 (7)
In2—S4—C18—C21114.2 (7)In4—S8—C42—C45112.6 (8)
In2—S4—C18—C22128.5 (8)In4—S8—C42—C436.7 (8)
In2—S4—C18—C197.6 (8)C48—N8—C43—C4463.8 (12)
C24—N4—C19—C2064.7 (11)In4—N8—C43—C4455.0 (8)
In2—N4—C19—C2054.3 (8)C48—N8—C43—C42174.1 (9)
C24—N4—C19—C18172.9 (9)In4—N8—C43—C4267.0 (9)
In2—N4—C19—C1868.0 (8)C46—C42—C43—N8171.3 (10)
C21—C18—C19—N470.3 (12)C45—C42—C43—N869.1 (12)
C22—C18—C19—N4170.7 (10)S8—C42—C43—N850.8 (11)
S4—C18—C19—N451.1 (10)C46—C42—C43—C4452.8 (13)
C21—C18—C19—C20171.8 (10)C45—C42—C43—C44172.3 (11)
C22—C18—C19—C2052.8 (13)S8—C42—C43—C4467.8 (11)
S4—C18—C19—C2066.9 (11)In4—O15—C44—O16176.7 (9)
In2—O7—C20—O8176.8 (11)In4—O15—C44—C433.8 (12)
In2—O7—C20—C193.3 (13)N8—C43—C44—O16141.7 (10)
N4—C19—C20—O8142.8 (11)C42—C43—C44—O1697.4 (12)
C18—C19—C20—O896.9 (14)N8—C43—C44—O1537.8 (13)
N4—C19—C20—O737.1 (13)C42—C43—C44—O1583.1 (12)
C18—C19—C20—O783.3 (13)C38—N7—C47—C48153.8 (9)
C14—N3—C23—C24151.9 (9)In4—N7—C47—C4842.0 (11)
In2—N3—C23—C2444.1 (10)C43—N8—C48—C47151.2 (10)
C19—N4—C24—C23156.7 (10)In4—N8—C48—C4738.4 (11)
In2—N4—C24—C2342.5 (11)N7—C47—C48—N855.3 (13)
Symmetry codes: (i) x+y, x+1, z+1/3; (ii) y+1, xy+1, z1/3.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O321.002.043.003 (13)160
C5—H7···O20.982.413.19 (2)135
C9—H13···O320.982.563.528 (15)169
N3—H21···O281.002.363.302 (15)156
N4—H22···O291.002.083.007 (15)154
N5—H41···O32iii1.002.293.246 (13)160
N6—H42···O311.002.123.045 (13)154
C33—H53···O310.982.603.561 (16)169
N7—H61···O29iv1.002.523.495 (17)164
N8—H62···O28v1.002.233.143 (14)151
C41—H69···O140.982.523.154 (18)122
C47—H77···S50.992.883.752 (12)147
O17—H81···S20.86 (3)2.60 (5)3.296 (9)139 (8)
O17—H82···O12vi0.86 (3)1.94 (3)2.800 (12)175 (12)
O18—H83···O11vi0.86 (3)2.01 (5)2.835 (12)162 (14)
O18—H84···O8vii0.86 (3)1.83 (5)2.646 (14)157 (12)
O19—H85···O8vii0.83 (3)2.00 (5)2.785 (13)157 (11)
O19—H86···O300.83 (3)2.21 (9)2.838 (13)133 (11)
O20—H87···O15viii0.86 (3)1.97 (4)2.775 (10)156 (10)
O22—H91···O16viii0.85 (3)2.02 (3)2.860 (12)173 (10)
O22—H92···S40.87 (3)2.61 (5)3.360 (10)145 (8)
O23—H94···O16viii0.86 (3)2.11 (9)2.860 (14)145 (15)
O24—H96···O16viii0.89 (3)2.02 (6)2.779 (12)142 (9)
O25—H98···O4ix0.85 (3)2.00 (3)2.842 (13)172 (13)
O26—H99···O7v0.90 (3)1.99 (4)2.838 (11)158 (8)
O26—H100···O4ix0.87 (3)1.97 (4)2.771 (12)152 (8)
O27—H101···S80.85 (3)2.58 (7)3.343 (14)150 (13)
O27—H102···O8v0.86 (3)2.30 (5)3.111 (18)157 (13)
O28—H103···O26x0.85 (3)1.93 (4)2.756 (14)161 (10)
O29—H105···O200.86 (3)1.92 (6)2.732 (14)157 (14)
O30—H107···O100.88 (3)2.18 (7)2.948 (12)146 (10)
O30—H108···O210.88 (3)1.95 (6)2.713 (12)143 (9)
O31—H109···O240.88 (3)2.00 (5)2.774 (15)147 (8)
O32—H111···O180.89 (3)2.39 (6)3.025 (16)129 (6)
O32—H112···O170.86 (3)1.96 (4)2.802 (14)164 (9)
Symmetry codes: (iii) x1, y1, z; (iv) x1, y, z; (v) y, xy, z1/3; (vi) x+1, y+1, z; (vii) x, y+1, z; (viii) x+1, y, z; (ix) y+1, xy, z1/3; (x) x+y, x, z+1/3.
 

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