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The asymmetric unit of the title compound, di-μ-aqua-1:2κ4O:O-triaqua-1κ3O-dilosartanido-1κN;2κ2N,N′-dipotassium dihydrate, [K2(C22H22ClN6O)2(H2O)5]·2H2O, is composed of two losartan anions, two K+ cations and seven water mol­ecules. Some water mol­ecules bridge the potassium ions linking the mol­ecules to form an infinite chain. The two potassium ions have different environments; one is six-coordinated by three water O atoms and three tetra­zole N atoms, whereas the other is five-coordinated by five water O atoms. Extensive hydrogen-bonding inter­actions lead to a three-dimensional structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024001/dn6239sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024001/dn6239Isup2.hkl
Contains datablock I

CCDC reference: 283903

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.054
  • wR factor = 0.124
  • Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.49 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.96 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for K2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O54 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C43
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Altomare et al., 1999); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.

di-µ-aqua-1:2κ4O:O-triaqua-1κ3O-dilosartanido-1κN;2κ2N,N'- dipotassium dihydrate top
Crystal data top
[K2(C22H22ClN6O)2(H2O)5]·2H2OF(000) = 4400.00
Mr = 1048.12Dx = 1.323 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ac 2abCell parameters from 69404 reflections
a = 13.1389 (3) Åθ = 1.3–27.5°
b = 25.6885 (5) ŵ = 0.34 mm1
c = 31.1822 (7) ÅT = 295 K
V = 10524.6 (4) Å3Block, colorless
Z = 80.40 × 0.28 × 0.22 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
6573 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.040
ω scansθmax = 27.5°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1617
Tmin = 0.857, Tmax = 0.927k = 3332
74477 measured reflectionsl = 4039
11990 independent reflections
Refinement top
Refinement on F2 w = 1/[0.0012Fo2 + 3σ(Fo2) + 0.5]/(4Fo2)
R[F2 > 2σ(F2)] = 0.054(Δ/σ)max < 0.001
wR(F2) = 0.124Δρmax = 0.75 e Å3
S = 1.02Δρmin = 0.67 e Å3
6573 reflectionsExtinction correction: Larson (1970)
623 parametersExtinction coefficient: 393 (100)
H-atom parameters constrained
Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K10.65124 (7)0.31112 (4)0.22689 (3)0.0737 (3)
K20.9116 (1)0.22078 (5)0.20268 (5)0.1249 (5)
Cl10.88351 (8)0.65505 (4)0.15211 (4)0.0838 (4)
Cl20.77022 (7)0.15193 (4)0.48871 (3)0.0717 (3)
O510.9160 (2)0.54777 (9)0.24328 (8)0.0637 (8)
O520.6662 (2)0.2309 (1)0.36962 (8)0.0731 (9)
O530.7443 (3)0.2153 (1)0.2524 (1)0.104 (1)
O540.8219 (2)0.3157 (1)0.17621 (9)0.0778 (9)
O550.8845 (2)0.2062 (1)0.1145 (1)0.104 (1)
O561.0452 (3)0.1560 (1)0.2431 (1)0.121 (1)
O571.0678 (3)0.2869 (1)0.1928 (1)0.110 (1)
O580.7257 (2)0.2769 (1)0.10306 (8)0.0629 (8)
O590.9657 (2)0.3863 (1)0.2069 (1)0.140 (2)
N110.5257 (2)0.2766 (1)0.15501 (9)0.0534 (9)
N120.4876 (2)0.2516 (1)0.1895 (1)0.059 (1)
N130.3930 (2)0.2393 (1)0.1820 (1)0.064 (1)
N140.3671 (2)0.2556 (1)0.14228 (9)0.0584 (9)
N150.7110 (2)0.5393 (1)0.18035 (8)0.0462 (8)
N160.6955 (2)0.6161 (1)0.1496 (1)0.064 (1)
N210.6670 (2)0.4254 (1)0.29562 (8)0.0471 (8)
N220.7311 (2)0.3969 (1)0.27112 (9)0.0517 (8)
N230.8185 (2)0.4214 (1)0.26773 (9)0.0500 (8)
N240.8141 (2)0.4666 (1)0.28928 (8)0.0442 (8)
N250.5974 (2)0.2675 (1)0.45891 (8)0.0468 (8)
N260.6807 (2)0.2395 (1)0.51621 (9)0.0527 (9)
C10.4495 (2)0.2786 (1)0.1269 (1)0.0433 (9)
C20.4532 (2)0.3025 (1)0.0839 (1)0.0428 (9)
C30.4056 (2)0.2762 (1)0.0507 (1)0.052 (1)
C40.4054 (3)0.2954 (2)0.0093 (1)0.060 (1)
C50.4545 (3)0.3413 (2)0.0007 (1)0.062 (1)
C60.5026 (3)0.3682 (1)0.0334 (1)0.056 (1)
C70.5025 (2)0.3497 (1)0.0753 (1)0.0438 (9)
C80.5516 (2)0.3826 (1)0.1092 (1)0.0416 (9)
C90.6484 (2)0.4029 (1)0.1023 (1)0.052 (1)
C100.6916 (2)0.4365 (1)0.1317 (1)0.051 (1)
C110.6396 (2)0.4509 (1)0.1679 (1)0.0406 (9)
C120.5437 (2)0.4302 (1)0.1755 (1)0.0438 (9)
C130.5005 (2)0.3963 (1)0.1462 (1)0.0442 (9)
C140.6829 (3)0.4892 (1)0.1997 (1)0.052 (1)
C150.8085 (2)0.5609 (1)0.1803 (1)0.047 (1)
C160.9018 (3)0.5374 (1)0.1986 (1)0.056 (1)
C170.7938 (3)0.6076 (1)0.1611 (1)0.059 (1)
C180.6468 (3)0.5735 (1)0.1618 (1)0.054 (1)
C190.5370 (3)0.5642 (1)0.1534 (1)0.058 (1)
C200.5157 (3)0.5473 (2)0.1074 (1)0.065 (1)
C210.4063 (3)0.5354 (2)0.0986 (1)0.077 (1)
C220.3849 (4)0.5172 (2)0.0539 (1)0.104 (2)
C230.7206 (2)0.4676 (1)0.30630 (9)0.0384 (9)
C240.6840 (2)0.5109 (1)0.3330 (1)0.0425 (9)
C250.7006 (3)0.5617 (1)0.3189 (1)0.055 (1)
C260.6697 (3)0.6038 (1)0.3429 (1)0.068 (1)
C270.6227 (3)0.5961 (1)0.3819 (1)0.067 (1)
C280.6055 (3)0.5460 (1)0.3964 (1)0.063 (1)
C290.6348 (2)0.5023 (1)0.3723 (1)0.047 (1)
C300.6107 (2)0.4500 (1)0.3889 (1)0.045 (1)
C310.5111 (3)0.4377 (1)0.4001 (1)0.058 (1)
C320.4861 (3)0.3887 (1)0.4151 (1)0.058 (1)
C330.5578 (2)0.3502 (1)0.4193 (1)0.0445 (9)
C340.6578 (2)0.3624 (1)0.4093 (1)0.048 (1)
C350.6833 (2)0.4110 (1)0.3944 (1)0.047 (1)
C360.5245 (2)0.2965 (1)0.4329 (1)0.052 (1)
C370.6463 (2)0.2216 (1)0.4469 (1)0.046 (1)
C380.6373 (3)0.1977 (1)0.4038 (1)0.058 (1)
C390.6950 (2)0.2066 (1)0.4829 (1)0.050 (1)
C400.6204 (3)0.2764 (1)0.5009 (1)0.052 (1)
C410.5876 (3)0.3230 (1)0.5253 (1)0.063 (1)
C420.6699 (3)0.3649 (1)0.5272 (1)0.068 (1)
C430.6306 (4)0.4174 (2)0.5411 (2)0.099 (2)
C440.7060 (6)0.4587 (3)0.5409 (3)0.171 (3)
H5611.01860.12250.23550.146*
H5621.02860.16350.27050.146*
H30.37050.24340.05680.062*
H40.37060.27630.01360.072*
H50.45550.35480.02870.075*
H60.53720.40110.02670.067*
H90.68630.39320.07640.062*
H100.76000.45030.12650.062*
H120.50670.43950.20170.052*
H130.43260.38200.15170.053*
H250.73360.56760.29110.067*
H260.68140.63940.33270.081*
H270.60170.62590.39950.081*
H280.57180.54070.42410.075*
H310.45820.46440.39760.070*
H320.41520.38140.42280.070*
H340.71070.33580.41230.058*
H350.75450.41870.38770.057*
H1410.74350.47400.21240.063*
H1420.63270.49530.22200.063*
H1610.95910.55200.18320.067*
H1620.89890.50010.19360.067*
H1910.51290.53720.17260.070*
H1920.50020.59620.15900.070*
H2010.55530.51630.10130.077*
H2020.53660.57520.08830.077*
H2110.38510.50810.11810.093*
H2120.36700.56660.10410.093*
H2210.44400.49910.04360.125*
H2220.32680.49460.05370.125*
H2230.37150.54660.03580.125*
H3610.51040.27630.40730.063*
H3620.46260.30020.44960.062*
H3810.56700.18750.39930.070*
H3820.68040.16710.40320.070*
H4110.52810.33740.51120.076*
H4120.57000.31290.55440.076*
H4210.70020.36830.49900.082*
H4220.72150.35410.54760.082*
H4310.57550.42680.52190.118*
H4320.60450.41430.57010.118*
H4410.73650.46010.56880.206*
H4420.67300.49110.53430.206*
H4430.75720.45060.52000.206*
H5110.87760.52050.25860.077*
H5210.73850.23850.37170.088*
H5310.78370.21630.27610.125*
H5320.68660.20120.25940.125*
H5410.86710.34250.17980.094*
H5420.80210.31350.14780.094*
H5510.83200.23030.10680.125*
H5520.85510.17230.11780.125*
H5711.05100.32130.19350.133*
H5721.13710.28830.18550.133*
H5810.66440.27930.11840.076*
H5820.70840.27430.07340.076*
H5910.91910.39870.22770.168*
H5921.02610.40370.20370.168*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.0784 (6)0.0737 (6)0.0691 (6)0.0163 (5)0.0125 (5)0.0132 (5)
K20.114 (1)0.103 (1)0.158 (1)0.0299 (8)0.0101 (9)0.0361 (9)
Cl10.0820 (7)0.0621 (7)0.1073 (9)0.0328 (6)0.0123 (6)0.0271 (6)
Cl20.0681 (6)0.0667 (7)0.0804 (7)0.0101 (5)0.0036 (5)0.0179 (5)
O510.067 (2)0.061 (2)0.063 (2)0.024 (1)0.017 (1)0.008 (1)
O520.059 (2)0.112 (2)0.049 (1)0.010 (1)0.001 (1)0.011 (2)
O530.119 (3)0.106 (2)0.087 (2)0.016 (2)0.025 (2)0.007 (2)
O540.085 (2)0.073 (2)0.075 (2)0.014 (2)0.016 (2)0.001 (1)
O550.058 (2)0.064 (2)0.191 (4)0.001 (1)0.020 (2)0.038 (2)
O560.171 (3)0.091 (2)0.101 (3)0.017 (2)0.034 (3)0.000 (2)
O570.124 (3)0.113 (3)0.094 (2)0.033 (2)0.008 (2)0.009 (2)
O580.061 (1)0.075 (2)0.053 (1)0.008 (1)0.007 (1)0.005 (1)
O590.082 (2)0.160 (3)0.179 (4)0.066 (2)0.062 (2)0.108 (3)
N110.050 (2)0.048 (2)0.062 (2)0.002 (1)0.009 (2)0.004 (1)
N120.068 (2)0.051 (2)0.059 (2)0.004 (2)0.008 (2)0.004 (2)
N130.071 (2)0.062 (2)0.058 (2)0.015 (2)0.002 (2)0.001 (2)
N140.053 (2)0.068 (2)0.054 (2)0.015 (2)0.003 (2)0.002 (2)
N150.050 (2)0.038 (2)0.051 (2)0.010 (1)0.007 (1)0.007 (1)
N160.065 (2)0.043 (2)0.083 (2)0.006 (1)0.011 (2)0.015 (2)
N210.048 (2)0.047 (2)0.046 (2)0.008 (1)0.000 (1)0.002 (1)
N220.059 (2)0.047 (2)0.050 (2)0.006 (1)0.002 (1)0.002 (1)
N230.049 (2)0.052 (2)0.050 (2)0.003 (1)0.001 (1)0.003 (1)
N240.039 (1)0.044 (2)0.049 (2)0.001 (1)0.003 (1)0.001 (1)
N250.041 (2)0.055 (2)0.044 (2)0.004 (1)0.002 (1)0.006 (1)
N260.050 (2)0.064 (2)0.044 (2)0.005 (1)0.002 (1)0.009 (2)
C10.040 (2)0.036 (2)0.054 (2)0.003 (1)0.004 (2)0.007 (2)
C20.031 (2)0.046 (2)0.051 (2)0.003 (1)0.001 (1)0.010 (2)
C30.038 (2)0.056 (2)0.061 (2)0.000 (2)0.003 (2)0.011 (2)
C40.047 (2)0.076 (3)0.057 (3)0.009 (2)0.006 (2)0.019 (2)
C50.056 (2)0.078 (3)0.054 (2)0.010 (2)0.000 (2)0.000 (2)
C60.057 (2)0.057 (2)0.054 (2)0.002 (2)0.004 (2)0.000 (2)
C70.039 (2)0.043 (2)0.050 (2)0.005 (1)0.004 (2)0.004 (2)
C80.041 (2)0.034 (2)0.051 (2)0.001 (1)0.000 (2)0.000 (2)
C90.046 (2)0.048 (2)0.061 (2)0.002 (2)0.012 (2)0.004 (2)
C100.039 (2)0.046 (2)0.069 (2)0.009 (2)0.003 (2)0.005 (2)
C110.043 (2)0.032 (2)0.047 (2)0.002 (1)0.004 (2)0.006 (1)
C120.043 (2)0.042 (2)0.047 (2)0.002 (1)0.002 (2)0.000 (2)
C130.036 (2)0.042 (2)0.054 (2)0.002 (1)0.005 (2)0.000 (2)
C140.059 (2)0.043 (2)0.056 (2)0.014 (2)0.008 (2)0.011 (2)
C150.051 (2)0.042 (2)0.050 (2)0.011 (2)0.004 (2)0.003 (2)
C160.055 (2)0.053 (2)0.059 (2)0.009 (2)0.002 (2)0.005 (2)
C170.061 (2)0.044 (2)0.072 (3)0.015 (2)0.009 (2)0.006 (2)
C180.055 (2)0.046 (2)0.060 (2)0.004 (2)0.005 (2)0.006 (2)
C190.052 (2)0.050 (2)0.073 (3)0.000 (2)0.007 (2)0.008 (2)
C200.051 (2)0.075 (3)0.068 (3)0.003 (2)0.002 (2)0.020 (2)
C210.057 (2)0.085 (3)0.090 (3)0.002 (2)0.012 (2)0.006 (2)
C220.079 (3)0.145 (5)0.088 (4)0.009 (3)0.024 (3)0.004 (3)
C230.039 (2)0.039 (2)0.037 (2)0.004 (1)0.004 (1)0.004 (1)
C240.038 (2)0.044 (2)0.045 (2)0.000 (1)0.007 (1)0.001 (2)
C250.058 (2)0.045 (2)0.063 (2)0.005 (2)0.001 (2)0.005 (2)
C260.071 (3)0.038 (2)0.095 (3)0.003 (2)0.009 (2)0.002 (2)
C270.073 (3)0.046 (2)0.082 (3)0.011 (2)0.002 (2)0.016 (2)
C280.061 (2)0.062 (3)0.065 (3)0.013 (2)0.003 (2)0.009 (2)
C290.041 (2)0.048 (2)0.052 (2)0.006 (2)0.004 (2)0.001 (2)
C300.043 (2)0.053 (2)0.040 (2)0.003 (2)0.003 (1)0.001 (2)
C310.044 (2)0.063 (2)0.069 (2)0.012 (2)0.006 (2)0.011 (2)
C320.038 (2)0.071 (3)0.066 (2)0.001 (2)0.007 (2)0.013 (2)
C330.041 (2)0.055 (2)0.038 (2)0.003 (2)0.000 (1)0.004 (2)
C340.042 (2)0.051 (2)0.053 (2)0.006 (2)0.003 (2)0.007 (2)
C350.037 (2)0.054 (2)0.051 (2)0.000 (2)0.002 (2)0.004 (2)
C360.044 (2)0.058 (2)0.055 (2)0.002 (2)0.001 (2)0.007 (2)
C370.041 (2)0.049 (2)0.049 (2)0.008 (2)0.006 (2)0.005 (2)
C380.050 (2)0.067 (3)0.058 (2)0.008 (2)0.006 (2)0.005 (2)
C390.042 (2)0.055 (2)0.054 (2)0.003 (2)0.005 (2)0.012 (2)
C400.046 (2)0.060 (2)0.049 (2)0.007 (2)0.009 (2)0.003 (2)
C410.060 (2)0.076 (3)0.054 (2)0.000 (2)0.004 (2)0.005 (2)
C420.068 (2)0.072 (3)0.064 (3)0.003 (2)0.007 (2)0.012 (2)
C430.107 (4)0.079 (3)0.110 (4)0.008 (3)0.025 (3)0.024 (3)
C440.191 (7)0.104 (5)0.220 (8)0.039 (5)0.060 (6)0.050 (5)
Geometric parameters (Å, º) top
K1—O532.860 (3)C32—C331.372 (5)
K1—O542.746 (3)C33—C341.387 (4)
K1—O57i2.804 (3)C33—C361.508 (5)
K1—N112.921 (3)C34—C351.372 (5)
K1—N122.884 (3)C37—C381.482 (5)
K1—N222.804 (3)C37—C391.350 (5)
K2—O532.693 (4)C40—C411.483 (5)
K2—O542.830 (3)C41—C421.527 (5)
K2—O552.798 (4)C42—C431.508 (6)
K2—O562.728 (4)C43—C441.452 (9)
K2—O572.682 (4)O51—H5110.9872
Cl1—C171.718 (4)O52—H5210.9718
Cl2—C391.728 (4)O53—H5310.9027
O51—C161.430 (4)O53—H5320.8684
O52—C381.415 (4)O54—H5410.9155
O57—K1ii2.804 (3)O54—H5420.9262
N11—N121.349 (4)O55—H5510.9581
N11—C11.331 (4)O55—H5520.9582
N12—N131.304 (4)O56—H5610.9578
N13—N141.350 (4)O56—H5620.9021
N14—C11.323 (4)O57—H5710.9111
N15—C141.468 (4)O57—H5720.9382
N15—C151.395 (4)O58—H5810.9388
N15—C181.350 (4)O58—H5820.9548
N16—C171.359 (5)O59—H5910.9464
N16—C181.323 (5)O59—H5920.9157
N21—N221.353 (4)C3—H30.9800
N21—C231.335 (4)C4—H40.9800
N22—N231.313 (4)C5—H50.9800
N23—N241.343 (4)C6—H60.9800
N24—C231.338 (4)C9—H90.9800
N25—C361.460 (4)C10—H100.9800
N25—C371.394 (4)C12—H120.9800
N25—C401.363 (4)C13—H130.9800
N26—C391.350 (5)C14—H1410.9700
N26—C401.326 (5)C14—H1420.9700
C1—C21.477 (5)C16—H1610.9700
C2—C31.384 (5)C16—H1620.9700
C2—C71.401 (4)C19—H1910.9700
C3—C41.383 (5)C19—H1920.9700
C4—C51.369 (6)C20—H2010.9700
C5—C61.385 (5)C20—H2020.9700
C6—C71.391 (5)C21—H2110.9700
C7—C81.499 (4)C21—H2120.9700
C8—C91.391 (4)C22—H2210.9600
C8—C131.383 (4)C22—H2220.9600
C9—C101.381 (5)C22—H2230.9600
C10—C111.371 (5)C25—H250.9800
C11—C121.389 (4)C26—H260.9800
C11—C141.508 (5)C27—H270.9800
C12—C131.382 (4)C28—H280.9800
C15—C161.482 (5)C31—H310.9800
C15—C171.355 (5)C32—H320.9800
C18—C191.486 (5)C34—H340.9800
C19—C201.525 (5)C35—H350.9800
C20—C211.494 (5)C36—H3610.9700
C21—C221.495 (6)C36—H3620.9700
C23—C241.472 (4)C38—H3810.9700
C24—C251.394 (5)C38—H3820.9700
C24—C291.401 (5)C41—H4110.9700
C25—C261.379 (5)C41—H4120.9700
C26—C271.377 (6)C42—H4210.9700
C27—C281.383 (6)C42—H4220.9700
C28—C291.404 (5)C43—H4310.9700
C29—C301.476 (5)C43—H4320.9700
C30—C311.391 (5)C44—H4410.9600
C30—C351.394 (5)C44—H4420.9600
C31—C321.381 (5)C44—H4430.9600
K2···N12ii3.595 (3)C6···H92.8347
K2···N16iii3.457 (3)C6···H2213.4638
Cl1···N11iv3.344 (3)C6···H223xii3.4892
Cl1···N12iv3.221 (3)C7···H33.2858
Cl1···N162.667 (3)C7···H53.3038
Cl1···C152.756 (3)C7···H62.0602
Cl1···C163.362 (4)C7···H92.6608
Cl2···N262.679 (3)C7···H132.6840
Cl2···C372.749 (3)C7···H5813.0981
Cl2···C383.383 (4)C7···H5823.3268
O51···N153.339 (3)C8···H62.6211
O51···N233.572 (4)C8···H92.0602
O51···N242.863 (3)C8···H103.2881
O51···C152.444 (4)C8···H123.2878
O51···C173.391 (4)C8···H132.0498
O52···O57i2.744 (4)C8···H2013.4454
O52···N13ii3.394 (4)C8···H5813.0521
O52···N14ii2.740 (4)C9···H62.7732
O52···N253.075 (4)C9···H102.0492
O52···C363.194 (4)C9···H133.2708
O52···C372.434 (4)C9···H2013.1601
O53···O56i3.030 (5)C9···H5423.3713
O53···O57i3.418 (5)C9···H5813.2222
O53···N13ii2.897 (5)C9···H5823.5142
O54···O553.506 (4)C10···H92.0530
O54···O573.354 (4)C10···H123.2660
O54···O582.792 (4)C10···H1412.7787
O54···O592.789 (5)C10···H1423.2865
O55···O582.790 (4)C10···H2012.8827
O55···N16iii2.766 (4)C10···H441vii3.4340
O55···C36ii3.310 (4)C10···H5423.5133
O55···C38ii3.377 (4)C11···H93.2738
O56···O53ii3.030 (5)C11···H102.0425
O56···N12ii3.319 (5)C11···H122.0600
O57···O52ii2.744 (4)C11···H133.2849
O57···O53ii3.418 (5)C11···H1412.0333
O57···O592.919 (5)C11···H1422.0362
O58···N113.087 (4)C11···H1912.7758
O58···N26v2.804 (4)C11···H2012.8925
O58···C73.583 (4)C12···H103.2678
O58···C83.554 (4)C12···H132.0530
O58···C93.392 (4)C12···H1413.0793
O59···N21ii2.830 (4)C12···H1422.5028
O59···N22ii3.565 (4)C12···H1912.7805
O59···N232.854 (5)C12···H2013.2052
N11···Cl1iii3.344 (3)C12···H2113.3987
N11···N132.159 (4)C12···H591i3.5283
N11···N142.189 (4)C13···H93.2710
N11···C22.504 (4)C13···H122.0560
N11···C73.130 (4)C13···H35i3.4490
N11···C83.093 (4)C13···H2013.4618
N11···C133.105 (4)C13···H2113.3636
N12···K2i3.595 (3)C14···H102.6912
N12···Cl1iii3.221 (3)C14···H122.6446
N12···O56i3.319 (5)C14···H253.5518
N12···N142.165 (4)C14···H1622.8580
N12···C12.131 (5)C14···H1912.6878
N12···C23.573 (4)C14···H2013.5656
N13···O52i3.394 (4)C14···H5113.2497
N13···O53i2.897 (5)C15···H103.3594
N13···C12.124 (5)C15···H253.5974
N13···C23.551 (4)C15···H1412.5901
N14···O52i2.740 (4)C15···H1423.1410
N14···C22.459 (4)C15···H1611.9944
N14···C32.948 (5)C15···H1622.0053
N15···N162.204 (4)C15···H441vii3.5649
N15···C103.056 (4)C15···H5112.8054
N15···C112.486 (4)C16···H1412.6755
N15···C123.565 (4)C16···H5111.9461
N15···C162.571 (4)C17···H1612.6891
N15···C172.151 (4)C17···H1623.2498
N15···C192.520 (4)C17···H432vii3.1867
N15···C203.437 (4)C17···H441vii3.3866
N16···K2iv3.457 (3)C17···H552iv2.9009
N16···O55iv2.766 (4)C18···H561iv3.4050
N16···C152.266 (4)C18···H1413.2608
N16···C192.475 (4)C18···H1422.7559
N16···C203.230 (5)C18···H1912.0196
N21···O59i2.830 (4)C18···H1922.0152
N21···N232.175 (4)C18···H2012.6748
N21···N242.212 (4)C18···H2022.7108
N21···C143.416 (4)C18···H441vii3.3893
N21···C242.498 (4)C18···H552iv2.8847
N21···C293.130 (4)C19···H561iv3.0539
N21···C303.067 (4)C19···H123.5618
N21···C353.111 (4)C19···H1423.0478
N22···O59i3.565 (4)C19···H2012.0517
N22···N242.171 (4)C19···H2022.0493
N22···C143.313 (4)C19···H2112.6960
N22···C232.126 (4)C19···H2122.7128
N22···C243.563 (4)C19···H552iv3.3087
N23···C12ii3.456 (4)C20···H5xii3.5326
N23···C143.272 (4)C20···H1912.0503
N23···C232.124 (4)C20···H1922.0532
N23···C243.545 (4)C20···H2112.0169
N24···C12ii3.345 (4)C20···H2122.0185
N24···C143.332 (4)C20···H2212.5249
N24···C163.553 (4)C20···H2223.2854
N24···C242.466 (4)C20···H2232.9266
N24···C253.006 (4)C20···H441vii3.4756
N25···N262.215 (4)C21···H1912.7003
N25···C4vi3.384 (4)C21···H1922.7421
N25···C332.511 (4)C21···H2012.0199
N25···C342.995 (4)C21···H2022.0186
N25···C382.538 (5)C21···H2212.0126
N25···C392.157 (4)C21···H2222.0367
N25···C412.518 (5)C21···H2232.0295
N25···C423.421 (5)C21···H382xiii3.5689
N26···O58vi2.804 (4)C22···H6xii3.4323
N26···C4ii3.379 (4)C22···H35i3.5562
N26···C372.256 (4)C22···H2012.6824
N26···C412.487 (5)C22···H2022.7083
N26···C423.244 (5)C22···H2112.0152
C1···C32.447 (5)C22···H2122.0282
C1···C72.532 (5)C22···H443i3.3251
C1···C83.040 (4)C23···H252.6181
C1···C133.155 (4)C23···H352.8666
C2···C42.415 (5)C23···H1412.9494
C2···C52.780 (5)C23···H1422.9591
C2···C62.399 (5)C23···H211ii3.3634
C2···C82.556 (4)C23···H5112.8836
C2···C133.159 (4)C23···H592i3.0528
C3···C52.376 (5)C24···H252.0628
C3···C62.740 (5)C24···H263.2999
C3···C72.402 (5)C24···H283.2891
C3···C39i3.457 (5)C24···H353.0620
C3···C40v3.494 (5)C24···H1423.5515
C3···C41v3.584 (5)C24···H161i3.1770
C4···N25v3.384 (4)C24···H211ii3.0513
C4···N26i3.379 (4)C24···H212ii3.4163
C4···C62.386 (5)C24···H5113.4527
C4···C72.793 (5)C25···H262.0580
C4···C39i3.593 (5)C25···H273.2751
C4···C40v3.386 (5)C25···H1423.5825
C5···C72.420 (5)C25···H161i3.1830
C5···C37v3.432 (5)C25···H211ii3.4108
C5···C39v3.436 (5)C25···H212ii3.2507
C6···C82.477 (5)C25···H5113.1715
C6···C93.013 (5)C26···H252.0456
C6···C133.592 (5)C26···H272.0556
C6···C39v3.544 (5)C26···H283.2691
C7···C92.501 (5)C26···H161i3.1762
C7···C132.516 (5)C26···H212ii3.2183
C8···C102.407 (4)C26···H382iv3.1704
C8···C112.789 (4)C27···H253.2677
C8···C122.405 (4)C27···H262.0455
C9···C112.392 (5)C27···H282.0506
C9···C122.756 (5)C27···H161i3.1647
C9···C132.384 (5)C27···H212ii3.3266
C10···C122.380 (5)C27···H382iv3.2344
C10···C132.752 (4)C27···H432xiv3.3496
C10···C142.519 (5)C28···H263.2707
C11···C132.401 (4)C28···H272.0551
C11···C183.156 (5)C28···H312.8534
C11···C193.240 (5)C28···H161i3.1428
C11···C203.515 (5)C28···H212ii3.4760
C12···N23i3.456 (4)C28···H222ii3.5521
C12···N24i3.345 (4)C28···H431xiv3.5538
C12···C142.493 (5)C28···H432xiv3.1215
C12···C193.514 (5)C29···H253.3017
C14···C152.546 (5)C29···H273.3131
C14···C163.131 (5)C29···H282.0660
C14···C173.582 (5)C29···H312.6382
C14···C182.513 (5)C29···H352.7058
C14···C193.079 (5)C29···H161i3.1527
C14···C233.405 (4)C29···H211ii3.3063
C15···C182.225 (5)C29···H212ii3.5462
C16···C172.577 (5)C29···H222ii3.4252
C17···C182.121 (5)C30···H282.6266
C17···C193.562 (5)C30···H312.0555
C18···C202.510 (5)C30···H323.2887
C19···C212.534 (5)C30···H343.2962
C20···C222.515 (6)C30···H352.0542
C23···C252.463 (5)C30···H222ii3.5471
C23···C292.510 (4)C30···H592i3.3135
C23···C302.987 (4)C31···H10i3.4175
C23···C353.147 (4)C31···H282.8628
C24···C262.413 (5)C31···H322.0442
C24···C272.785 (5)C31···H353.2587
C24···C282.403 (5)C31···H592i3.3592
C24···C302.532 (4)C32···H312.0520
C24···C353.202 (4)C32···H343.2506
C25···C272.386 (6)C32···H3612.9157
C25···C282.752 (5)C32···H3622.5356
C25···C292.417 (5)C32···H4113.3209
C26···C282.387 (6)C32···H541i3.5517
C26···C292.800 (5)C33···H313.2827
C27···C292.432 (5)C33···H322.0399
C28···C302.478 (5)C33···H342.0549
C28···C313.048 (5)C33···H353.2791
C29···C312.481 (5)C33···H3612.0327
C29···C352.528 (5)C33···H3622.0270
C30···C322.413 (5)C33···H4112.9112
C30···C332.820 (5)C33···H4213.1440
C30···C342.417 (5)C33···H571i3.5980
C31···C332.405 (5)C34···H323.2519
C31···C342.745 (5)C34···H352.0389
C31···C352.371 (5)C34···H3612.9412
C32···C342.362 (5)C34···H3623.2744
C32···C352.730 (5)C34···H4212.8561
C32···C362.485 (5)C34···H5213.5559
C33···C352.400 (5)C34···H572i3.5275
C33···C403.277 (5)C35···H313.2616
C33···C413.401 (5)C35···H342.0430
C34···C362.546 (5)C35···H222ii3.2830
C36···O55i3.310 (4)C35···H4213.4470
C36···C372.540 (5)C36···H4vi3.2210
C36···C383.076 (5)C36···H322.6293
C36···C393.575 (5)C36···H342.7236
C36···C402.520 (5)C36···H3813.0410
C36···C413.075 (5)C36···H4112.6594
C37···C5vi3.432 (5)C36···H551i3.2901
C37···C402.222 (5)C37···H3ii2.9997
C38···O55i3.377 (4)C37···H5vi3.2745
C38···C392.592 (5)C37···H343.2368
C39···C3ii3.457 (5)C37···H3612.5852
C39···C4ii3.593 (5)C37···H3623.1470
C39···C5vi3.436 (5)C37···H3812.0134
C39···C6vi3.544 (5)C37···H3822.0052
C39···C402.119 (5)C37···H5212.6740
C39···C413.561 (5)C38···H3ii3.5027
C40···C3vi3.494 (5)C38···H5vi3.4578
C40···C4vi3.386 (5)C38···H26iii3.5819
C40···C422.502 (5)C38···H212ix3.3769
C41···C3vi3.584 (5)C38···H3612.6206
C41···C432.538 (6)C38···H5211.9656
C42···C442.493 (8)C39···H3ii2.7831
K1···H5313.3634C39···H4ii3.0733
K1···H5323.0356C39···H5vi3.5386
K1···H5413.2937C39···H3813.1418
K1···H5423.1650C39···H3822.6936
K1···H571i2.8219C39···H582vi2.8681
K1···H572i2.7998C40···H4vi3.5805
K1···H5813.4846C40···H4ii3.3106
K2···H5613.0648C40···H343.3704
K2···H5622.9993C40···H3613.2566
K2···H5312.8413C40···H3622.6888
K2···H5323.4811C40···H4112.0070
K2···H5413.2598C40···H4122.0235
K2···H5423.2671C40···H4212.5831
K2···H5513.1780C40···H4222.8046
K2···H5523.0193C40···H582vi2.8539
K2···H5713.1780C41···H3vi3.4654
K2···H5723.4739C41···H3622.9357
Cl1···H27ii3.3713C41···H4212.0536
Cl1···H1612.9889C41···H4222.0536
Cl1···H412vii3.2155C41···H4312.6726
Cl1···H422vii3.5472C41···H4322.7389
Cl1···H432vii3.1198C41···H582vi3.3188
Cl1···H552iv3.3422C42···H4ii3.5086
Cl1···H581iv3.4185C42···H4112.0546
Cl2···H3ii3.0441C42···H4122.0556
Cl2···H4ii3.5436C42···H4312.0230
Cl2···H6vi3.5546C42···H4322.0344
Cl2···H9vi3.1685C42···H4412.9028
Cl2···H27iii3.3205C42···H4423.2489
Cl2···H32viii3.4603C42···H4432.4918
Cl2···H223ix3.3715C43···H28xiv3.0662
Cl2···H362viii3.4065C43···H4112.6285
Cl2···H3822.9422C43···H4122.8309
Cl2···H411viii3.3988C43···H4212.0384
Cl2···H582vi3.3506C43···H4222.0284
O51···H12ii3.4782C43···H4411.9713
O51···H252.8683C43···H4421.9842
O51···H1413.1075C43···H4431.9822
O51···H142ii3.3309C44···H10xv3.5742
O51···H1611.9613C44···H31xiv3.4976
O51···H1621.9868C44···H222ii3.4742
O51···H191ii2.9286C44···H4212.6660
O51···H192ii3.4715C44···H4222.7033
O52···H3ii3.5458C44···H4311.9915
O52···H26iii3.2947C44···H4321.9778
O52···H343.0636H561···C18iii3.4050
O52···H3612.6329H561···C19iii3.0539
O52···H3811.9468H562···O53ii3.2105
O52···H3821.9536H562···N12ii2.6386
O52···H5313.3220H562···N13ii3.0272
O52···H5323.5315H3···Cl2i3.0441
O52···H571i3.4004H3···O52i3.5458
O52···H572i2.2975H3···N26i3.3782
O53···H562i3.2105H3···C37i2.9997
O53···H26iii3.3218H3···C38i3.5027
O53···H572i3.0414H3···C39i2.7831
O54···H5513.0854H3···C41v3.4654
O54···H5713.0606H4···Cl2i3.5436
O54···H5812.8999H4···O55xvi3.1831
O54···H5912.9590H4···N25v3.2998
O55···H4x3.1831H4···N26i2.6699
O55···H5x3.2371H4···C36v3.2210
O55···H192iii3.4924H4···C39i3.0733
O55···H361ii2.5391H4···C40v3.5805
O55···H362ii3.2981H4···C40i3.3106
O55···H381ii2.4830H4···C42i3.5086
O55···H422v3.3670H5···O55xvi3.2371
O55···H5423.1383H5···C20xii3.5326
O55···H5813.4510H5···C37v3.2745
O55···H5823.1719H5···C38v3.4578
O56···H192iii3.0956H5···C39v3.5386
O56···H531ii3.5461H6···Cl2v3.5546
O56···H532ii2.1919H6···C22xii3.4323
O57···H361ii3.2229H9···Cl2v3.1685
O57···H521ii3.2583H10···C31ii3.4175
O57···H531ii3.5037H10···C44vii3.5742
O57···H532ii3.0830H12···O51i3.4782
O57···H5413.0270H12···O59i3.2070
O57···H5923.0692H12···N23i2.6907
O58···H93.1420H12···N24i2.6400
O58···H362ii3.5698H13···N22i3.5991
O58···H412v3.4364H13···N23i3.0970
O58···H5413.4654H13···N24i3.2475
O58···H5421.9578H26···O52iv3.2947
O58···H5511.8440H26···O53iv3.3218
O58···H5523.2137H26···N13xiii2.7856
O59···H12ii3.2070H26···N14xiii3.1496
O59···H1623.0795H26···C38iv3.5819
O59···H5411.9146H27···Cl1i3.3713
O59···H5423.3952H27···Cl2iv3.3205
O59···H5712.0549H28···C43xiv3.0662
O59···H5723.4437H31···C44xiv3.4976
N11···H132.9719H32···Cl2xvii3.4603
N11···H5812.1514H34···N14ii3.3720
N11···H5823.4987H34···C2ii3.3009
N12···H562i2.6386H34···C3ii3.1978
N12···H531i3.0257H35···C13ii3.4490
N12···H5813.2885H35···C22ii3.5562
N13···H562i3.0272H142···O51i3.3309
N13···H26ix2.7856H161···C24ii3.1770
N13···H521i2.6311H161···C25ii3.1830
N13···H531i2.0315H161···C26ii3.1762
N13···H532i3.4152H161···C27ii3.1647
N13···H572xi3.5923H161···C28ii3.1428
N14···H32.6839H161···C29ii3.1527
N14···H133.3727H191···O51i2.9286
N14···H26ix3.1496H191···N24i3.3953
N14···H34i3.3720H192···O51i3.4715
N14···H521i1.7994H192···O55iv3.4924
N14···H531i2.9498H192···O56iv3.0956
N14···H572xi3.4144H202···C5xii3.5094
N15···H102.9081H211···N24i3.2163
N15···H253.5414H211···C23i3.3634
N15···H1411.9967H211···C24i3.0513
N15···H1422.0051H211···C25i3.4108
N15···H1613.2770H211···C29i3.3063
N15···H1622.6972H212···C24i3.4163
N15···H1912.6148H212···C25i3.2507
N15···H1923.2032H212···C26i3.2183
N15···H2013.2567H212···C27i3.3266
N15···H441vii3.5444H212···C28i3.4760
N15···H5113.3133H212···C29i3.5462
N16···H1913.2214H212···C38xiii3.3769
N16···H1922.6327H222···C28i3.5521
N16···H2013.4964H222···C29i3.4252
N16···H2023.0193H222···C30i3.5471
N16···H422vii3.4478H222···C35i3.2830
N16···H441vii3.3114H222···C44i3.4742
N16···H551iv3.2424H223···Cl2xiii3.3715
N16···H552iv1.8727H223···C6xii3.4892
N21···H353.0978H361···O55i2.5391
N21···H1413.0515H361···O57i3.2229
N21···H1422.9500H362···Cl2xvii3.4065
N21···H571i3.0970H362···O55i3.2981
N21···H572i3.5925H362···O58i3.5698
N21···H591i3.4070H362···C4vi3.1722
N21···H592i1.9334H381···O55i2.4830
N22···H13ii3.5991H381···C5vi3.5675
N22···H1412.7032H382···C21ix3.5689
N22···H1423.2264H382···C26iii3.1704
N22···H571i3.2550H382···C27iii3.2344
N22···H572i3.3382H411···Cl2xvii3.3988
N22···H5912.8168H411···C3vi3.5524
N22···H592i2.8117H412···Cl1xv3.2155
N23···H12ii2.6907H412···O58vi3.4364
N23···H13ii3.0970H412···C2vi3.4615
N23···H1412.4042H412···C3vi3.1496
N23···H1423.4062H421···C4ii3.2925
N23···H1623.2473H421···C5ii3.4129
N23···H5112.6764H422···Cl1xv3.5472
N23···H5413.4697H422···O55vi3.3670
N23···H5911.9092H422···N16xv3.4478
N23···H5923.4107H422···C4ii3.3545
N24···H12ii2.6400H422···C5ii3.4264
N24···H13ii3.2475H431···C28xiv3.5538
N24···H252.8017H432···Cl1xv3.1198
N24···H353.3975H432···C17xv3.1867
N24···H1412.5784H432···C27xiv3.3496
N24···H1423.2601H432···C28xiv3.1215
N24···H1623.2986H441···N15xv3.5444
N24···H191ii3.3953H441···N16xv3.3114
N24···H211ii3.2163H441···C10xv3.4340
N24···H5111.8779H441···C15xv3.5649
N24···H5912.9390H441···C17xv3.3866
N25···H4vi3.2998H441···C18xv3.3893
N25···H342.7207H441···C20xv3.4756
N25···H3611.9867H443···C22ii3.3251
N25···H3621.9814H521···O57i3.2583
N25···H3812.7993H521···N13ii2.6311
N25···H3823.2963H521···N14ii1.7994
N25···H4112.5917H521···C1ii2.9584
N25···H4123.2169H521···C2ii3.5474
N25···H4213.1766H521···C3ii3.4087
N25···H5213.3751H531···O56i3.5461
N26···H3ii3.3783H531···O57i3.5037
N26···H4ii2.6699H531···N12ii3.0257
N26···H4113.2210H531···N13ii2.0315
N26···H4122.6622H531···N14ii2.9498
N26···H4213.3632H532···O56i2.1919
N26···H4223.1495H532···O57i3.0830
N26···H551vi3.5394H532···N13ii3.4152
N26···H581vi3.2299H541···C32ii3.5517
N26···H582vi1.8540H551···N16iii3.2424
C1···H32.5845H551···N26v3.5394
C1···H132.7735H551···C36ii3.2901
C1···H521i2.9584H552···Cl1iii3.3422
C1···H5812.8361H552···N16iii1.8727
C2···H32.0486H552···C17iii2.9009
C2···H43.2965H552···C18iii2.8847
C2···H63.2880H552···C19iii3.3087
C2···H132.9521H571···K1ii2.8219
C2···H34i3.3009H571···O52ii3.4004
C2···H412v3.4615H571···N21ii3.0970
C2···H521i3.5474H571···N22ii3.2550
C2···H5813.0350H571···C33ii3.5980
C2···H5823.4453H572···K1ii2.7998
C3···H42.0577H572···O52ii2.2975
C3···H53.2624H572···O53ii3.0414
C3···H34i3.1978H572···N13xviii3.5923
C3···H411v3.5524H572···N14xviii3.4144
C3···H412v3.1496H572···N21ii3.5925
C3···H521i3.4087H572···N22ii3.3382
C4···H32.0483H572···C34ii3.5275
C4···H52.0408H581···Cl1iii3.4185
C4···H63.2641H581···N26v3.2299
C4···H362v3.1722H582···Cl2v3.3506
C4···H421i3.2925H582···N26v1.8540
C4···H422i3.3545H582···C39v2.8681
C5···H33.2575H582···C40v2.8539
C5···H42.0483H582···C41v3.3188
C5···H62.0492H591···N21ii3.4070
C5···H202xii3.5094H591···C12ii3.5283
C5···H381v3.5675H592···N21ii1.9334
C5···H421i3.4129H592···N22ii2.8117
C5···H422i3.4264H592···C23ii3.0528
C6···H43.2752H592···C30ii3.3135
C6···H52.0616H592···C31ii3.3592
O54—K1—O5381.22 (9)C39—C37—C38132.4 (3)
O57i—K1—O5374.2 (1)C40—C41—C42112.5 (3)
N11—K1—O53101.15 (9)C41—C42—C43113.5 (3)
N12—K1—O5388.54 (9)C42—C43—C44114.7 (5)
N22—K1—O53112.31 (9)K1—O53—H531116.6464
K1—O53—K298.3 (1)K1—O53—H53293.2171
O57i—K1—O54147.4 (1)K1—O54—H541119.4140
N11—K1—O5491.87 (8)K1—O54—H542108.5476
N12—K1—O54113.49 (9)K1—O57i—H571i81.8219
N22—K1—O5486.78 (9)K1—O57i—H572i80.1356
K1—O54—K297.78 (9)K2—O53—H53190.0715
N11—K1—O57i113.41 (9)K2—O53—H532151.5479
N12—K1—O57i87.2 (1)K2—O54—H541110.0607
N22—K1—O57i83.2 (1)K2—O54—H542110.1386
K1—O57i—K2i109.7 (1)K2—O55—H551104.6277
K1—N11—N1275.0 (2)K2—O55—H55293.9557
N12—K1—N1126.87 (8)K2—O56—H561101.3900
N22—K1—N11145.84 (9)K2—O56—H56298.6334
K1—N11—C1156.6 (2)K2—O57—H571115.1568
K1—N12—N1178.1 (2)K2—O57—H572142.5580
K1—N12—N13155.7 (2)O51—C16—H161108.0975
N22—K1—N12153.47 (9)O51—C16—H162110.2646
K1—N22—N21118.0 (2)H511—O51—C16105.7834
K1—N22—N23131.6 (2)O52—C38—H381107.9497
O54—K2—O5382.7 (1)O52—C38—H382108.5267
O55—K2—O53117.0 (1)H521—O52—C38109.4447
O56—K2—O53103.2 (1)H532—O53—H531107.8392
O57—K2—O53136.4 (1)H542—O54—H541110.1465
O55—K2—O5477.05 (9)H552—O55—H551108.8613
O56—K2—O54158.1 (1)H562—O56—H561109.8412
O57—K2—O5474.9 (1)H571—O57—K1ii81.8219
O56—K2—O55117.0 (1)H572—O57—K1ii80.1357
O57—K2—O5594.0 (1)H572—O57—H571101.8178
O57—K2—O5687.0 (1)H582—O58—H581107.0811
K2—O57—K1ii109.7 (1)H592—O59—H591118.1885
Cl1—C17—N16119.7 (3)N15—C14—H141108.2179
Cl1—C17—C15127.1 (3)N15—C14—H142108.9338
Cl2—C39—N26120.5 (3)N25—C36—H361108.0125
Cl2—C39—C37126.1 (3)N25—C36—H362107.5572
O51—C16—C15114.1 (3)C2—C3—H3119.1486
O52—C38—C37114.3 (3)H3—C3—C4119.2235
O57—K1ii—N12ii87.2 (1)C3—C4—H4120.1754
O57—K1ii—O53ii74.2 (1)H4—C4—C5120.4618
O57—K1ii—N22ii83.2 (1)C4—C5—H5119.6960
O57—K1ii—N11ii113.41 (9)H5—C5—C6120.3128
N11—N12—N13108.9 (3)C5—C6—H6119.0571
C1—N11—N12105.3 (3)H6—C6—C7119.6306
N11—C1—C2126.1 (3)C8—C9—H9119.6372
N11—C1—N14111.1 (3)C8—C13—H13119.3974
N12—N13—N14109.4 (3)H9—C9—C10119.8662
N13—N14—C1105.2 (3)C9—C10—H10119.4842
N14—C1—C2122.8 (3)H10—C10—C11119.7299
N15—C14—C11113.3 (3)C11—C12—H12119.8503
C15—N15—C14125.5 (3)C11—C14—H141108.3144
C18—N15—C14126.2 (3)C11—C14—H142108.5586
N15—C15—C16126.6 (3)H12—C12—C13120.0174
N15—C15—C17102.9 (3)C12—C13—H13119.7368
C18—N15—C15108.3 (3)H142—C14—H141109.4641
N15—C18—N16111.1 (3)C15—C16—H161106.9850
N15—C18—C19125.3 (3)C15—C16—H162107.8634
N16—C17—C15113.2 (3)H162—C16—H161109.4429
C18—N16—C17104.5 (3)C18—C19—H191108.8381
N16—C18—C19123.4 (3)C18—C19—H192108.4582
N21—N22—N23109.3 (3)H191—C19—C20108.4510
C23—N21—N22104.6 (2)H192—C19—C20108.6883
N21—C23—N24111.7 (3)C19—C20—H201108.5596
N21—C23—C24125.7 (3)C19—C20—H202108.3668
N22—N23—N24109.6 (2)H192—C19—H191109.4507
N23—N24—C23104.7 (2)H201—C20—C21108.2068
N24—C23—C24122.6 (3)H202—C20—C21108.1103
C37—N25—C36125.8 (3)C20—C21—H211107.9569
C40—N25—C36126.4 (3)C20—C21—H212108.0948
N25—C36—C33115.6 (3)H202—C20—H201109.4578
N25—C37—C38123.9 (3)C21—C22—H221108.1627
N25—C37—C39103.6 (3)C21—C22—H222110.2259
C40—N25—C37107.4 (3)H211—C21—C22107.7838
N25—C40—N26111.0 (3)H212—C21—C22108.8838
N25—C40—C41124.4 (3)C21—C22—H223109.6051
N26—C39—C37113.3 (3)H212—C21—H211109.4620
C40—N26—C39104.7 (3)H222—C22—H221110.2955
N26—C40—C41124.5 (3)H223—C22—H221109.4683
C1—C2—C7123.2 (3)H223—C22—H222109.0681
C1—C2—C3117.6 (3)C24—C25—H25119.6658
C7—C2—C3119.2 (3)H25—C25—C26119.3278
C2—C3—C4121.6 (3)C25—C26—H26120.5507
C2—C7—C8123.5 (3)H26—C26—C27119.4441
C2—C7—C6118.5 (3)C26—C27—H27120.4760
C3—C4—C5119.4 (3)H27—C27—C28119.8319
C4—C5—C6120.0 (3)C27—C28—H28119.3867
C5—C6—C7121.3 (3)H28—C28—C29119.0716
C6—C7—C8117.9 (3)C30—C31—H31119.2401
C7—C8—C13121.6 (3)C30—C35—H35118.8388
C7—C8—C9119.8 (3)C31—C32—H32118.9456
C13—C8—C9118.5 (3)H31—C31—C32119.7449
C8—C9—C10120.5 (3)H32—C32—C33119.3195
C8—C13—C12120.9 (3)C33—C34—H34119.4564
C9—C10—C11120.8 (3)C33—C36—H361108.2896
C10—C11—C12119.2 (3)C33—C36—H362107.7973
C10—C11—C14122.0 (3)H34—C34—C35119.6730
C11—C12—C13120.1 (3)C34—C35—H35119.2770
C14—C11—C12118.8 (3)H362—C36—H361109.4708
C17—C15—C16130.5 (3)C37—C38—H381108.6052
C18—C19—C20112.9 (3)C37—C38—H382107.9104
C19—C20—C21114.1 (3)H382—C38—H381109.4660
C20—C21—C22114.6 (3)C40—C41—H411108.0104
C23—C24—C25118.5 (3)C40—C41—H412109.3947
C23—C24—C29121.7 (3)H411—C41—C42108.6827
C29—C24—C25119.8 (3)H412—C41—C42108.7602
C24—C25—C26121.0 (3)C41—C42—H421108.5997
C24—C29—C30123.3 (3)C41—C42—H422108.5950
C24—C29—C28118.0 (3)H412—C41—H411109.4540
C25—C26—C27120.0 (3)H421—C42—C43108.7392
C26—C27—C28119.7 (4)H422—C42—C43107.8950
C27—C28—C29121.5 (4)C42—C43—H431107.4460
C28—C29—C30118.7 (3)C42—C43—H432108.3894
C29—C30—C31119.8 (3)H422—C42—H421109.4604
C29—C30—C35123.4 (3)H431—C43—C44108.9621
C35—C30—C31116.7 (3)C43—C44—H443108.7935
C30—C31—C32121.0 (3)H432—C43—C44107.7986
C30—C35—C34121.9 (3)C43—C44—H441107.8564
C31—C32—C33121.7 (3)C43—C44—H442108.9567
C32—C33—C34117.7 (3)H432—C43—H431109.4679
C32—C33—C36119.2 (3)H443—C44—H441109.4604
C36—C33—C34123.1 (3)H442—C44—H441110.5877
C33—C34—C35120.9 (3)H443—C44—H442111.1077
O54—K1—O53—K20.26 (8)C2—C7—C8—C9134.0 (3)
O53—K1—O54—K20.25 (7)C7—C8—C9—C10175.1 (3)
O53—K1—N11—N1263.5 (2)C7—C8—C13—C12174.6 (3)
O53—K1—N12—N11118.6 (2)C8—C9—C10—C110.8 (5)
O53—K1—N22—N21119.1 (2)C9—C10—C11—C121.9 (5)
O54—K2—O53—K10.25 (8)C10—C11—C12—C131.5 (5)
O53—K2—O54—K10.26 (8)C10—C11—C14—N1555.8 (4)
K1—N11—N12—N13155.8 (3)C11—C12—C13—C80.0 (4)
K1—N11—C1—N1488.4 (6)N15—C15—C16—O5186.0 (4)
K1—N12—N13—N14103.8 (6)N15—C15—C17—Cl1178.2 (3)
N12—N13—N14—C11.0 (4)N15—C15—C17—N160.1 (3)
N13—N14—C1—N111.1 (4)N15—C18—C19—C2098.3 (4)
C15—N15—C14—C11120.1 (3)C18—C19—C20—C21177.4 (3)
C14—N15—C15—C161.4 (5)C19—C20—C21—C22178.2 (4)
C14—N15—C18—N16176.5 (3)N21—C23—C24—C25132.8 (3)
C18—N16—C17—Cl1178.4 (3)C23—C24—C25—C26178.8 (3)
C18—N16—C17—C150.0 (4)C23—C24—C29—C28177.8 (3)
C17—N16—C18—N150.0 (3)C24—C25—C26—C270.8 (6)
C23—N21—N22—K1169.6 (2)C25—C26—C27—C280.8 (6)
N22—N21—C23—N240.5 (3)C26—C27—C28—C290.1 (4)
K1—N22—N23—N24167.1 (2)C27—C28—C29—C241.1 (5)
N22—N23—N24—C231.0 (3)C24—C29—C30—C31125.1 (4)
N23—N24—C23—N211.0 (3)C29—C30—C31—C32179.0 (3)
C37—N25—C36—C33115.2 (3)C29—C30—C35—C34178.9 (3)
C36—N25—C37—C385.3 (5)C30—C31—C32—C330.3 (5)
C36—N25—C40—N26172.7 (3)C31—C32—C33—C342.0 (5)
C40—N26—C39—Cl2179.9 (2)C32—C33—C34—C351.9 (5)
C40—N26—C39—C370.4 (4)C32—C33—C36—N25147.1 (3)
C39—N26—C40—N250.4 (4)C33—C34—C35—C300.1 (4)
N11—C1—C2—C3138.9 (3)N25—C37—C38—O5257.0 (4)
C1—C2—C3—C4179.8 (3)N25—C37—C39—Cl2179.8 (3)
C1—C2—C7—C6179.1 (3)N25—C37—C39—N260.3 (4)
C2—C3—C4—C50.8 (5)N25—C40—C41—C4297.3 (4)
C3—C4—C5—C60.8 (5)C40—C41—C42—C43164.6 (4)
C4—C5—C6—C70.1 (4)C41—C42—C43—C44176.7 (5)
C5—C6—C7—C20.6 (5)
Symmetry codes: (i) x1/2, y, z+1/2; (ii) x+1/2, y, z+1/2; (iii) x+3/2, y1/2, z; (iv) x+3/2, y+1/2, z; (v) x, y+1/2, z1/2; (vi) x, y+1/2, z+1/2; (vii) x+3/2, y+1, z1/2; (viii) x+1/2, y+1/2, z+1; (ix) x+1, y1/2, z+1/2; (x) x+1/2, y+1/2, z; (xi) x1, y, z; (xii) x+1, y+1, z; (xiii) x+1, y+1/2, z+1/2; (xiv) x+1, y+1, z+1; (xv) x+3/2, y+1, z+1/2; (xvi) x1/2, y+1/2, z; (xvii) x1/2, y+1/2, z+1; (xviii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O51—H511···N240.991.882.863 (3)176
O54—H541···O590.921.922.789 (5)159
O54—H542···O580.931.962.792 (4)149
O55—H551···O580.961.842.790 (4)169
O57—H571···O590.912.062.919 (5)158
O59—H591···N230.951.912.854 (5)176
O52—H521···N14ii0.971.802.740 (4)162
O53—H531···N13ii0.902.032.897 (4)160
O53—H532···O56i0.872.193.030 (5)162
O55—H552···N16iii0.961.872.766 (4)154
O56—H561···O51xix0.962.212.858 (4)124
O58—H582···N26v0.961.852.804 (4)173
O59—H592···N21ii0.921.932.830 (4)166
Symmetry codes: (i) x1/2, y, z+1/2; (ii) x+1/2, y, z+1/2; (iii) x+3/2, y1/2, z; (v) x, y+1/2, z1/2; (xix) x+2, y1/2, z+1/2.
 

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