Reductive cleavage of N,N′-di-tert-butyl­carbodi­imide generates tert-butyl­cyanamide ligands, (Me₃CNCN)⁻, that bind potassium both end-on and side-on in the same single crystal

The crystal structure is reported of a single crystal containing potassium salts of two different tert-butyl­cyanamide anions that co-crystallized with one equivalent of 1,3-di-tert-butyl urea.

Key indicators

• Single-crystal X-ray study
• T = 88 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.033
• wR factor = 0.065
• Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C31 Check
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00404 Ang.
PLAT921_ALERT_1_C R1  in the CIF and FCF Differ by ...............    -0.0013 Check
PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ...............    -0.0031 Check
PLAT923_ALERT_1_C S    Values in the CIF and FCF Differ by .......     -0.048 Check

Alert level G
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.27 Ratio
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          9 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010).

Aqua(tert-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)–(tert-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)–N,N'-di-tert-butylcarbodiimide (1/1/1)

Crystal data

[K(C5H9N2)(C12H24O6)]·[K(C5H9N2)(C12H24O6(H2O)]·C9H20N2O	Dx = 1.219 Mg m^−3
Mr = 991.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pna21	Cell parameters from 9917 reflections
a = 21.1326 (10) Å	θ = 2.4–26.2°
b = 8.5470 (4) Å	µ = 0.24 mm^−1
c = 29.9188 (14) Å	T = 88 K
V = 5403.9 (4) Å^3	Prism, colorless
Z = 4	0.47 × 0.15 × 0.14 mm
F(000) = 2152

Data collection

Bruker SMART APEXII CCD diffractometer	9556 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.041
φ and ω scans	θmax = 26.4°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2014)	h = −26→26
Tmin = 0.700, Tmax = 0.745	k = −10→10
42763 measured reflections	l = −37→36
11018 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.033	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0299P)^2 + 0.3001P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
11018 reflections	Δρmax = 0.19 e Å^−3
614 parameters	Δρmin = −0.19 e Å^−3
1 restraint	Absolute structure: Flack x determined using 3971 quotients [(I^+)-(I^-)]/[(I^+)+(I^-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.015 (13)

Special details

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

Refinement. A colorless crystal of approximate dimensions 0.140 x 0.150 x 0.474 mm was mounted on a glass fiber and transferred to a Bruker SMART APEX II diffractometer. The APEX2 program package was used to determine the unit-cell parameters and for data collection (45 sec/frame scan time for a sphere of diffraction data). The raw frame data was processed using SAINT and SADABS to yield the reflection data file. Subsequent calculations were carried out using the SHELXTL4 program. The diffraction symmetry was mmm and the systematic absences were consistent with the orthorhombic space groups Pnma and Pna21. It was later determined that space group Pna21 was correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques. The analytical scattering factors for neutral atoms were used throughout the analysis. Hydrogen atoms involved in hydrogen bonding were located from a difference-Fourier map and refined (x,y,z and Uiso). The remaining hydrogen atoms were included using a riding model.

Least-squares analysis yielded wR2 = 0.0649 and Goof = 1.017 for 614 variables refined against 11018 data (0.80 Å), R1 = 0.0326 for those 9556 data with I > 2.0sigma(I). The absolute structure was assigned by refinement of the Flack parameter.

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

	x	y	z	Uiso*/Ueq
K1	0.50347 (2)	0.28541 (6)	0.48666 (2)	0.01627 (12)
O1	0.43983 (8)	0.5467 (2)	0.44995 (6)	0.0163 (4)
O2	0.48288 (8)	0.3182 (2)	0.39004 (6)	0.0171 (4)
O3	0.53709 (8)	0.0453 (2)	0.42504 (6)	0.0189 (4)
O4	0.50191 (8)	−0.0562 (2)	0.51154 (6)	0.0199 (4)
O5	0.45852 (9)	0.1706 (2)	0.57014 (6)	0.0209 (4)
O6	0.40127 (8)	0.4449 (2)	0.53702 (6)	0.0178 (4)
O7	0.61764 (9)	0.4029 (3)	0.46302 (9)	0.0261 (5)
H7A	0.6149 (16)	0.453 (4)	0.4860 (13)	0.045 (11)*
H7B	0.6279 (18)	0.473 (5)	0.4396 (13)	0.061 (12)*
N1	0.57203 (11)	0.5119 (3)	0.54754 (8)	0.0212 (5)
N2	0.63884 (10)	0.4839 (2)	0.61486 (7)	0.0165 (5)
C1	0.42748 (12)	0.5542 (3)	0.40332 (9)	0.0167 (6)
H1A	0.4227	0.6646	0.3939	0.020*
H1B	0.3877	0.4980	0.3963	0.020*
C2	0.48177 (13)	0.4802 (3)	0.37910 (9)	0.0188 (6)
H2A	0.4766	0.4937	0.3464	0.023*
H2B	0.5220	0.5302	0.3882	0.023*
C3	0.53339 (12)	0.2377 (3)	0.36801 (10)	0.0198 (6)
H3A	0.5746	0.2782	0.3786	0.024*
H3B	0.5307	0.2550	0.3353	0.024*
C4	0.52814 (12)	0.0671 (3)	0.37812 (9)	0.0202 (6)
H4A	0.4859	0.0279	0.3691	0.024*
H4B	0.5607	0.0082	0.3613	0.024*
C5	0.53376 (14)	−0.1159 (3)	0.43722 (10)	0.0244 (7)
H5A	0.5639	−0.1775	0.4190	0.029*
H5B	0.4906	−0.1564	0.4317	0.029*
C6	0.54972 (12)	−0.1315 (3)	0.48527 (11)	0.0243 (6)
H6A	0.5524	−0.2436	0.4934	0.029*
H6B	0.5914	−0.0827	0.4912	0.029*
C7	0.51583 (14)	−0.0632 (3)	0.55809 (10)	0.0244 (7)
H7C	0.5558	−0.0070	0.5644	0.029*
H7D	0.5210	−0.1735	0.5675	0.029*
C8	0.46265 (14)	0.0106 (3)	0.58320 (10)	0.0239 (7)
H8A	0.4225	−0.0440	0.5764	0.029*
H8B	0.4704	0.0030	0.6158	0.029*
C9	0.41284 (13)	0.2559 (3)	0.59489 (10)	0.0228 (7)
H9A	0.4202	0.2417	0.6273	0.027*
H9B	0.3698	0.2174	0.5878	0.027*
C10	0.41837 (13)	0.4250 (3)	0.58291 (9)	0.0200 (6)
H10A	0.3900	0.4881	0.6021	0.024*
H10B	0.4624	0.4611	0.5877	0.024*
C11	0.40775 (12)	0.6055 (3)	0.52416 (9)	0.0177 (6)
H11A	0.4517	0.6410	0.5295	0.021*
H11B	0.3790	0.6714	0.5423	0.021*
C12	0.39174 (12)	0.6218 (3)	0.47557 (9)	0.0159 (6)
H12A	0.3502	0.5727	0.4694	0.019*
H12B	0.3892	0.7338	0.4674	0.019*
C13	0.60374 (12)	0.4941 (3)	0.57956 (9)	0.0159 (6)
C14	0.64677 (12)	0.3233 (3)	0.63316 (9)	0.0174 (6)
C15	0.69161 (14)	0.3360 (3)	0.67296 (10)	0.0254 (7)
H15A	0.7337	0.3671	0.6625	0.038*
H15B	0.6944	0.2345	0.6881	0.038*
H15C	0.6755	0.4147	0.6939	0.038*
C16	0.67458 (14)	0.2138 (3)	0.59801 (10)	0.0243 (6)
H16A	0.6476	0.2145	0.5713	0.036*
H16B	0.6767	0.1073	0.6101	0.036*
H16C	0.7172	0.2491	0.5900	0.036*
C17	0.58367 (13)	0.2559 (3)	0.64942 (11)	0.0265 (7)
H17A	0.5667	0.3220	0.6733	0.040*
H17B	0.5904	0.1497	0.6608	0.040*
H17C	0.5536	0.2528	0.6245	0.040*
K2	0.76503 (3)	0.71665 (6)	0.41341 (2)	0.01671 (12)
O8	0.71779 (8)	0.9403 (2)	0.47080 (6)	0.0179 (4)
O9	0.75617 (8)	1.0449 (2)	0.38524 (6)	0.0187 (4)
O10	0.80020 (9)	0.8080 (2)	0.32776 (6)	0.0207 (4)
O11	0.85430 (8)	0.5369 (2)	0.36352 (6)	0.0175 (4)
O12	0.81650 (8)	0.4450 (2)	0.45097 (6)	0.0170 (4)
O13	0.77067 (8)	0.6711 (2)	0.51103 (6)	0.0168 (4)
N3	0.65318 (12)	0.5890 (3)	0.39073 (9)	0.0342 (6)
N4	0.61560 (13)	0.7606 (3)	0.33083 (9)	0.0340 (6)
C18	0.71782 (13)	1.1022 (3)	0.45834 (10)	0.0225 (6)
H18A	0.7595	1.1496	0.4652	0.027*
H18B	0.6850	1.1593	0.4754	0.027*
C19	0.70471 (13)	1.1137 (3)	0.40962 (11)	0.0239 (6)
H19A	0.6648	1.0584	0.4025	0.029*
H19B	0.6998	1.2249	0.4010	0.029*
C20	0.74328 (13)	1.0441 (3)	0.33832 (10)	0.0230 (7)
H20A	0.7378	1.1526	0.3274	0.028*
H20B	0.7037	0.9857	0.3323	0.028*
C21	0.79751 (14)	0.9677 (3)	0.31456 (9)	0.0231 (7)
H21A	0.7914	0.9752	0.2818	0.028*
H21B	0.8376	1.0211	0.3224	0.028*
C22	0.84643 (14)	0.7199 (4)	0.30375 (10)	0.0259 (7)
H22A	0.8894	0.7584	0.3110	0.031*
H22B	0.8396	0.7314	0.2712	0.031*
C23	0.84004 (15)	0.5522 (3)	0.31702 (9)	0.0257 (7)
H23A	0.7964	0.5156	0.3112	0.031*
H23B	0.8695	0.4870	0.2992	0.031*
C24	0.84914 (13)	0.3786 (3)	0.37773 (9)	0.0198 (6)
H24A	0.8784	0.3123	0.3602	0.024*
H24B	0.8055	0.3405	0.3726	0.024*
C25	0.86499 (12)	0.3674 (3)	0.42617 (9)	0.0182 (6)
H25A	0.8676	0.2562	0.4353	0.022*
H25B	0.9064	0.4173	0.4320	0.022*
C26	0.82601 (12)	0.4338 (3)	0.49793 (9)	0.0184 (6)
H26A	0.8653	0.4892	0.5066	0.022*
H26B	0.8300	0.3228	0.5069	0.022*
C27	0.77003 (13)	0.5070 (3)	0.52049 (9)	0.0183 (6)
H27A	0.7304	0.4595	0.5092	0.022*
H27B	0.7723	0.4895	0.5532	0.022*
C28	0.71563 (12)	0.7480 (3)	0.52768 (9)	0.0177 (6)
H28A	0.7119	0.7309	0.5603	0.021*
H28B	0.6774	0.7050	0.5131	0.021*
C29	0.72106 (12)	0.9189 (3)	0.51804 (9)	0.0194 (6)
H29A	0.6862	0.9764	0.5328	0.023*
H29B	0.7618	0.9595	0.5296	0.023*
C30	0.63535 (13)	0.6661 (4)	0.36033 (10)	0.0255 (7)
C31	0.60600 (13)	0.7081 (3)	0.28500 (10)	0.0228 (6)
C32	0.64918 (17)	0.8036 (4)	0.25414 (12)	0.0444 (9)
H32A	0.6404	0.9153	0.2580	0.067*
H32B	0.6413	0.7739	0.2230	0.067*
H32C	0.6935	0.7825	0.2616	0.067*
C33	0.53691 (16)	0.7387 (4)	0.27238 (13)	0.0437 (9)
H33A	0.5093	0.6696	0.2898	0.066*
H33B	0.5309	0.7183	0.2404	0.066*
H33C	0.5263	0.8480	0.2789	0.066*
C34	0.62093 (15)	0.5333 (4)	0.27866 (11)	0.0326 (8)
H34A	0.6655	0.5141	0.2857	0.049*
H34B	0.6126	0.5034	0.2476	0.049*
H34C	0.5941	0.4711	0.2986	0.049*
O14	0.66354 (8)	0.9028 (2)	0.71848 (6)	0.0233 (4)
N5	0.59890 (10)	0.7537 (3)	0.67383 (8)	0.0183 (5)
H5	0.6009 (13)	0.681 (3)	0.6572 (10)	0.017 (8)*
N6	0.70546 (10)	0.7594 (3)	0.66096 (8)	0.0175 (5)
H6	0.6967 (14)	0.683 (4)	0.6455 (10)	0.026 (9)*
C35	0.65670 (12)	0.8105 (3)	0.68721 (9)	0.0172 (6)
C36	0.54397 (12)	0.7438 (3)	0.70424 (9)	0.0166 (6)
C37	0.56059 (13)	0.6494 (3)	0.74609 (9)	0.0227 (6)
H37A	0.5756	0.5453	0.7373	0.034*
H37B	0.5229	0.6388	0.7649	0.034*
H37C	0.5939	0.7036	0.7628	0.034*
C38	0.52015 (13)	0.9054 (3)	0.71749 (10)	0.0221 (6)
H38A	0.5532	0.9606	0.7341	0.033*
H38B	0.4824	0.8946	0.7363	0.033*
H38C	0.5094	0.9649	0.6905	0.033*
C39	0.49220 (12)	0.6598 (3)	0.67763 (10)	0.0212 (6)
H39A	0.5072	0.5556	0.6689	0.032*
H39B	0.4821	0.7204	0.6508	0.032*
H39C	0.4542	0.6495	0.6962	0.032*
C40	0.77287 (11)	0.7822 (3)	0.67250 (9)	0.0167 (6)
C41	0.78957 (13)	0.9557 (3)	0.67113 (10)	0.0222 (6)
H41A	0.7793	0.9982	0.6416	0.033*
H41B	0.8349	0.9689	0.6769	0.033*
H41C	0.7653	1.0115	0.6940	0.033*
C42	0.78774 (13)	0.7138 (3)	0.71858 (9)	0.0233 (6)
H42A	0.7624	0.7675	0.7413	0.035*
H42B	0.8328	0.7281	0.7252	0.035*
H42C	0.7776	0.6019	0.7188	0.035*
C43	0.81127 (13)	0.6953 (3)	0.63716 (10)	0.0239 (7)
H43A	0.7993	0.5845	0.6371	0.036*
H43B	0.8565	0.7049	0.6440	0.036*
H43C	0.8027	0.7406	0.6077	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0166 (3)	0.0147 (3)	0.0174 (3)	0.0007 (2)	0.0000 (2)	0.0001 (3)
O1	0.0146 (9)	0.0188 (10)	0.0154 (10)	0.0031 (8)	−0.0010 (7)	−0.0010 (8)
O2	0.0168 (9)	0.0133 (10)	0.0213 (10)	0.0009 (8)	0.0042 (8)	−0.0003 (8)
O3	0.0226 (10)	0.0115 (9)	0.0225 (11)	0.0006 (8)	0.0006 (8)	−0.0018 (8)
O4	0.0190 (10)	0.0175 (10)	0.0232 (11)	0.0026 (8)	−0.0030 (8)	0.0015 (8)
O5	0.0255 (10)	0.0175 (10)	0.0198 (11)	−0.0021 (8)	0.0018 (8)	0.0023 (8)
O6	0.0205 (9)	0.0164 (10)	0.0165 (10)	−0.0008 (8)	−0.0012 (8)	−0.0003 (8)
O7	0.0275 (11)	0.0238 (12)	0.0269 (13)	−0.0030 (9)	0.0043 (10)	−0.0049 (10)
N1	0.0233 (12)	0.0190 (13)	0.0214 (13)	−0.0020 (10)	−0.0021 (10)	0.0034 (10)
N2	0.0216 (12)	0.0129 (12)	0.0151 (12)	0.0006 (9)	−0.0028 (10)	0.0000 (9)
C1	0.0191 (13)	0.0139 (13)	0.0170 (15)	−0.0002 (11)	−0.0045 (11)	0.0023 (11)
C2	0.0230 (14)	0.0182 (15)	0.0151 (15)	−0.0034 (12)	−0.0022 (11)	0.0018 (12)
C3	0.0168 (13)	0.0260 (16)	0.0167 (14)	0.0010 (12)	0.0024 (11)	−0.0025 (12)
C4	0.0151 (13)	0.0216 (15)	0.0239 (16)	0.0008 (11)	0.0016 (12)	−0.0055 (12)
C5	0.0253 (16)	0.0137 (15)	0.0341 (18)	0.0007 (12)	0.0104 (13)	−0.0020 (13)
C6	0.0173 (13)	0.0145 (14)	0.0411 (18)	0.0049 (11)	0.0045 (14)	0.0055 (14)
C7	0.0274 (16)	0.0165 (15)	0.0294 (18)	−0.0044 (12)	−0.0120 (13)	0.0058 (12)
C8	0.0337 (17)	0.0178 (15)	0.0203 (16)	−0.0055 (13)	−0.0080 (13)	0.0063 (12)
C9	0.0250 (15)	0.0291 (17)	0.0145 (15)	−0.0025 (13)	0.0018 (12)	0.0018 (12)
C10	0.0229 (15)	0.0254 (16)	0.0118 (14)	0.0019 (12)	0.0013 (12)	−0.0038 (12)
C11	0.0180 (13)	0.0141 (14)	0.0210 (15)	0.0016 (11)	0.0023 (11)	−0.0018 (11)
C12	0.0147 (12)	0.0122 (13)	0.0209 (15)	0.0028 (10)	0.0007 (11)	−0.0018 (11)
C13	0.0178 (13)	0.0099 (13)	0.0200 (15)	−0.0020 (10)	0.0061 (12)	−0.0008 (11)
C14	0.0201 (14)	0.0163 (14)	0.0157 (14)	0.0023 (11)	−0.0012 (11)	0.0010 (11)
C15	0.0347 (16)	0.0190 (15)	0.0225 (16)	0.0037 (13)	−0.0059 (13)	−0.0006 (12)
C16	0.0318 (16)	0.0193 (15)	0.0218 (16)	0.0067 (13)	−0.0008 (12)	−0.0016 (13)
C17	0.0264 (15)	0.0203 (16)	0.0326 (18)	0.0003 (12)	0.0019 (13)	0.0082 (13)
K2	0.0175 (3)	0.0149 (3)	0.0178 (3)	0.0014 (2)	0.0012 (2)	−0.0003 (3)
O8	0.0219 (9)	0.0121 (9)	0.0197 (10)	0.0001 (8)	0.0014 (8)	−0.0007 (8)
O9	0.0168 (9)	0.0179 (10)	0.0213 (11)	0.0011 (8)	−0.0021 (8)	0.0016 (8)
O10	0.0224 (10)	0.0187 (11)	0.0210 (11)	0.0023 (8)	0.0020 (8)	0.0045 (8)
O11	0.0212 (9)	0.0164 (10)	0.0150 (10)	0.0014 (8)	0.0001 (8)	−0.0018 (8)
O12	0.0172 (9)	0.0179 (10)	0.0158 (10)	0.0054 (8)	−0.0001 (8)	0.0005 (8)
O13	0.0156 (9)	0.0141 (10)	0.0207 (10)	−0.0008 (8)	0.0040 (8)	0.0009 (8)
N3	0.0282 (14)	0.0487 (18)	0.0258 (15)	−0.0134 (13)	−0.0058 (12)	0.0018 (13)
N4	0.0456 (17)	0.0273 (15)	0.0290 (15)	0.0095 (13)	0.0031 (13)	−0.0055 (12)
C18	0.0224 (14)	0.0120 (14)	0.0332 (18)	0.0029 (12)	0.0071 (13)	−0.0024 (12)
C19	0.0182 (13)	0.0171 (14)	0.0364 (18)	0.0029 (11)	0.0034 (13)	0.0056 (14)
C20	0.0251 (15)	0.0194 (15)	0.0246 (17)	−0.0014 (13)	−0.0095 (13)	0.0053 (12)
C21	0.0284 (16)	0.0234 (16)	0.0175 (16)	−0.0044 (13)	−0.0045 (12)	0.0062 (12)
C22	0.0297 (16)	0.0324 (18)	0.0156 (15)	0.0060 (14)	0.0046 (13)	0.0000 (13)
C23	0.0340 (17)	0.0291 (17)	0.0139 (15)	0.0069 (14)	−0.0030 (12)	−0.0050 (13)
C24	0.0210 (14)	0.0140 (14)	0.0246 (16)	0.0024 (11)	0.0016 (12)	−0.0035 (12)
C25	0.0157 (13)	0.0149 (14)	0.0241 (16)	0.0034 (11)	0.0018 (11)	0.0000 (11)
C26	0.0211 (14)	0.0149 (14)	0.0193 (15)	−0.0016 (11)	−0.0053 (11)	0.0016 (11)
C27	0.0223 (14)	0.0146 (14)	0.0180 (15)	−0.0034 (11)	0.0014 (12)	0.0032 (11)
C28	0.0152 (13)	0.0244 (16)	0.0136 (14)	0.0010 (12)	0.0026 (11)	−0.0029 (12)
C29	0.0143 (13)	0.0240 (16)	0.0198 (15)	0.0020 (11)	0.0011 (11)	−0.0069 (12)
C30	0.0178 (14)	0.0332 (17)	0.0255 (17)	−0.0078 (13)	0.0050 (13)	−0.0113 (15)
C31	0.0226 (15)	0.0220 (15)	0.0237 (16)	−0.0038 (12)	0.0001 (12)	0.0036 (13)
C32	0.052 (2)	0.050 (2)	0.031 (2)	−0.0263 (18)	0.0064 (17)	−0.0034 (17)
C33	0.0355 (19)	0.039 (2)	0.056 (2)	−0.0022 (16)	−0.0121 (17)	0.0171 (18)
C34	0.0380 (18)	0.0349 (19)	0.0250 (17)	−0.0015 (15)	0.0008 (14)	−0.0105 (14)
O14	0.0192 (10)	0.0282 (11)	0.0223 (11)	−0.0032 (9)	0.0020 (8)	−0.0114 (9)
N5	0.0161 (12)	0.0217 (13)	0.0172 (13)	−0.0023 (10)	0.0015 (9)	−0.0061 (11)
N6	0.0150 (11)	0.0205 (13)	0.0170 (13)	−0.0029 (10)	0.0009 (9)	−0.0069 (10)
C35	0.0186 (13)	0.0174 (14)	0.0155 (14)	−0.0004 (11)	0.0011 (11)	−0.0011 (11)
C36	0.0148 (13)	0.0182 (15)	0.0169 (14)	−0.0004 (11)	0.0028 (11)	0.0002 (11)
C37	0.0234 (15)	0.0231 (16)	0.0215 (16)	0.0022 (12)	0.0015 (12)	0.0014 (13)
C38	0.0200 (14)	0.0232 (16)	0.0231 (15)	0.0027 (12)	0.0041 (12)	−0.0025 (12)
C39	0.0157 (13)	0.0231 (15)	0.0248 (16)	−0.0011 (11)	0.0011 (12)	−0.0003 (13)
C40	0.0143 (12)	0.0180 (13)	0.0179 (14)	−0.0004 (11)	0.0003 (11)	−0.0009 (12)
C41	0.0172 (14)	0.0221 (16)	0.0273 (17)	−0.0014 (12)	−0.0010 (12)	0.0025 (13)
C42	0.0219 (14)	0.0241 (16)	0.0239 (16)	−0.0014 (13)	−0.0018 (12)	0.0020 (13)
C43	0.0152 (13)	0.0307 (18)	0.0258 (16)	0.0008 (12)	0.0009 (12)	−0.0044 (13)

Geometric parameters (Å, º)

K1—O7	2.707 (2)	O11—C24	1.422 (3)
K1—O1	2.8291 (18)	O11—C23	1.430 (3)
K1—O5	2.8465 (19)	O12—C26	1.422 (3)
K1—O3	2.8490 (18)	O12—C25	1.429 (3)
K1—O2	2.937 (2)	O13—C28	1.426 (3)
K1—O6	2.9655 (19)	O13—C27	1.431 (3)
K1—O4	3.0134 (19)	N3—C30	1.185 (4)
K1—N1	3.027 (2)	N4—C30	1.267 (4)
K1—H7A	2.75 (4)	N4—C31	1.457 (4)
O1—C1	1.421 (3)	C18—C19	1.487 (4)
O1—C12	1.425 (3)	C18—H18A	0.9900
O2—C2	1.423 (3)	C18—H18B	0.9900
O2—C3	1.430 (3)	C19—H19A	0.9900
O3—C5	1.427 (3)	C19—H19B	0.9900
O3—C4	1.429 (3)	C20—C21	1.498 (4)
O4—C7	1.425 (3)	C20—H20A	0.9900
O4—C6	1.433 (3)	C20—H20B	0.9900
O5—C9	1.419 (3)	C21—H21A	0.9900
O5—C8	1.425 (3)	C21—H21B	0.9900
O6—C10	1.430 (3)	C22—C23	1.494 (4)
O6—C11	1.432 (3)	C22—H22A	0.9900
O7—H7A	0.81 (4)	C22—H22B	0.9900
O7—H7B	0.95 (4)	C23—H23A	0.9900
N1—C13	1.179 (3)	C23—H23B	0.9900
N2—C13	1.294 (3)	C24—C25	1.491 (4)
N2—C14	1.487 (3)	C24—H24A	0.9900
C1—C2	1.497 (4)	C24—H24B	0.9900
C1—H1A	0.9900	C25—H25A	0.9900
C1—H1B	0.9900	C25—H25B	0.9900
C2—H2A	0.9900	C26—C27	1.499 (4)
C2—H2B	0.9900	C26—H26A	0.9900
C3—C4	1.493 (4)	C26—H26B	0.9900
C3—H3A	0.9900	C27—H27A	0.9900
C3—H3B	0.9900	C27—H27B	0.9900
C4—H4A	0.9900	C28—C29	1.493 (4)
C4—H4B	0.9900	C28—H28A	0.9900
C5—C6	1.483 (4)	C28—H28B	0.9900
C5—H5A	0.9900	C29—H29A	0.9900
C5—H5B	0.9900	C29—H29B	0.9900
C6—H6A	0.9900	C31—C33	1.531 (4)
C6—H6B	0.9900	C31—C32	1.533 (4)
C7—C8	1.492 (4)	C31—C34	1.539 (4)
C7—H7C	0.9900	C32—H32A	0.9800
C7—H7D	0.9900	C32—H32B	0.9800
C8—H8A	0.9900	C32—H32C	0.9800
C8—H8B	0.9900	C33—H33A	0.9800
C9—C10	1.494 (4)	C33—H33B	0.9800
C9—H9A	0.9900	C33—H33C	0.9800
C9—H9B	0.9900	C34—H34A	0.9800
C10—H10A	0.9900	C34—H34B	0.9800
C10—H10B	0.9900	C34—H34C	0.9800
C11—C12	1.499 (4)	O14—C35	1.233 (3)
C11—H11A	0.9900	N5—C35	1.374 (3)
C11—H11B	0.9900	N5—C36	1.477 (3)
C12—H12A	0.9900	N5—H5	0.80 (3)
C12—H12B	0.9900	N6—C35	1.367 (3)
C14—C16	1.525 (4)	N6—C40	1.479 (3)
C14—C15	1.526 (4)	N6—H6	0.82 (3)
C14—C17	1.532 (4)	C36—C38	1.522 (4)
C15—H15A	0.9800	C36—C37	1.530 (4)
C15—H15B	0.9800	C36—C39	1.532 (4)
C15—H15C	0.9800	C37—H37A	0.9800
C16—H16A	0.9800	C37—H37B	0.9800
C16—H16B	0.9800	C37—H37C	0.9800
C16—H16C	0.9800	C38—H38A	0.9800
C17—H17A	0.9800	C38—H38B	0.9800
C17—H17B	0.9800	C38—H38C	0.9800
C17—H17C	0.9800	C39—H39A	0.9800
K2—N3	2.690 (2)	C39—H39B	0.9800
K2—O8	2.7565 (18)	C39—H39C	0.9800
K2—O10	2.780 (2)	C40—C41	1.525 (4)
K2—O12	2.7994 (18)	C40—C43	1.526 (4)
K2—O11	2.8541 (18)	C40—C42	1.530 (4)
K2—O9	2.9355 (19)	C41—H41A	0.9800
K2—O13	2.9489 (19)	C41—H41B	0.9800
K2—C30	3.197 (3)	C41—H41C	0.9800
O8—C29	1.427 (3)	C42—H42A	0.9800
O8—C18	1.433 (3)	C42—H42B	0.9800
O9—C20	1.430 (3)	C42—H42C	0.9800
O9—C19	1.435 (3)	C43—H43A	0.9800
O10—C21	1.422 (3)	C43—H43B	0.9800
O10—C22	1.427 (3)	C43—H43C	0.9800
O7—K1—O1	91.69 (6)	O12—K2—C30	114.87 (7)
O7—K1—O5	130.88 (7)	O11—K2—C30	103.54 (6)
O1—K1—O5	117.01 (6)	O9—K2—C30	86.08 (7)
O7—K1—O3	82.87 (6)	O13—K2—C30	120.58 (7)
O1—K1—O3	115.85 (6)	C29—O8—C18	112.4 (2)
O5—K1—O3	113.74 (5)	C29—O8—K2	120.69 (15)
O7—K1—O2	80.76 (6)	C18—O8—K2	120.49 (15)
O1—K1—O2	58.13 (5)	C20—O9—C19	110.9 (2)
O5—K1—O2	147.89 (6)	C20—O9—K2	106.81 (15)
O3—K1—O2	57.90 (5)	C19—O9—K2	107.11 (15)
O7—K1—O6	127.68 (6)	C21—O10—C22	113.2 (2)
O1—K1—O6	59.21 (5)	C21—O10—K2	120.98 (16)
O5—K1—O6	57.98 (5)	C22—O10—K2	119.93 (16)
O3—K1—O6	147.32 (5)	C24—O11—C23	111.2 (2)
O2—K1—O6	110.39 (5)	C24—O11—K2	107.76 (14)
O7—K1—O4	115.70 (6)	C23—O11—K2	108.71 (15)
O1—K1—O4	148.83 (5)	C26—O12—C25	112.37 (19)
O5—K1—O4	56.33 (5)	C26—O12—K2	120.47 (15)
O3—K1—O4	57.62 (5)	C25—O12—K2	117.09 (15)
O2—K1—O4	109.51 (5)	C28—O13—C27	112.0 (2)
O6—K1—O4	108.18 (5)	C28—O13—K2	104.60 (14)
O7—K1—N1	59.57 (7)	C27—O13—K2	108.97 (14)
O1—K1—N1	87.49 (6)	C30—N3—K2	104.3 (2)
O5—K1—N1	81.51 (6)	C30—N4—C31	120.3 (3)
O3—K1—N1	136.95 (6)	O8—C18—C19	108.6 (2)
O2—K1—N1	127.03 (6)	O8—C18—H18A	110.0
O6—K1—N1	75.45 (6)	C19—C18—H18A	110.0
O4—K1—N1	118.45 (6)	O8—C18—H18B	110.0
O7—K1—H7A	17.1 (8)	C19—C18—H18B	110.0
O1—K1—H7A	89.6 (7)	H18A—C18—H18B	108.3
O5—K1—H7A	118.1 (8)	O9—C19—C18	109.2 (2)
O3—K1—H7A	99.0 (8)	O9—C19—H19A	109.8
O2—K1—H7A	94.0 (8)	C18—C19—H19A	109.8
O6—K1—H7A	112.8 (8)	O9—C19—H19B	109.8
O4—K1—H7A	120.9 (7)	C18—C19—H19B	109.8
N1—K1—H7A	42.5 (8)	H19A—C19—H19B	108.3
C1—O1—C12	112.14 (19)	O9—C20—C21	108.8 (2)
C1—O1—K1	120.27 (14)	O9—C20—H20A	109.9
C12—O1—K1	119.04 (14)	C21—C20—H20A	109.9
C2—O2—C3	112.0 (2)	O9—C20—H20B	109.9
C2—O2—K1	108.77 (15)	C21—C20—H20B	109.9
C3—O2—K1	107.29 (15)	H20A—C20—H20B	108.3
C5—O3—C4	111.8 (2)	O10—C21—C20	108.5 (2)
C5—O3—K1	121.19 (15)	O10—C21—H21A	110.0
C4—O3—K1	120.57 (14)	C20—C21—H21A	110.0
C7—O4—C6	111.8 (2)	O10—C21—H21B	110.0
C7—O4—K1	106.26 (15)	C20—C21—H21B	110.0
C6—O4—K1	106.97 (14)	H21A—C21—H21B	108.4
C9—O5—C8	113.1 (2)	O10—C22—C23	108.1 (2)
C9—O5—K1	120.52 (15)	O10—C22—H22A	110.1
C8—O5—K1	123.45 (16)	C23—C22—H22A	110.1
C10—O6—C11	110.36 (19)	O10—C22—H22B	110.1
C10—O6—K1	104.42 (14)	C23—C22—H22B	110.1
C11—O6—K1	103.56 (14)	H22A—C22—H22B	108.4
K1—O7—H7A	85 (3)	O11—C23—C22	109.1 (2)
K1—O7—H7B	129 (2)	O11—C23—H23A	109.9
H7A—O7—H7B	108 (4)	C22—C23—H23A	109.9
C13—N1—K1	132.71 (19)	O11—C23—H23B	109.9
C13—N2—C14	115.3 (2)	C22—C23—H23B	109.9
O1—C1—C2	108.4 (2)	H23A—C23—H23B	108.3
O1—C1—H1A	110.0	O11—C24—C25	109.6 (2)
C2—C1—H1A	110.0	O11—C24—H24A	109.8
O1—C1—H1B	110.0	C25—C24—H24A	109.8
C2—C1—H1B	110.0	O11—C24—H24B	109.8
H1A—C1—H1B	108.4	C25—C24—H24B	109.8
O2—C2—C1	108.2 (2)	H24A—C24—H24B	108.2
O2—C2—H2A	110.1	O12—C25—C24	108.3 (2)
C1—C2—H2A	110.1	O12—C25—H25A	110.0
O2—C2—H2B	110.1	C24—C25—H25A	110.0
C1—C2—H2B	110.1	O12—C25—H25B	110.0
H2A—C2—H2B	108.4	C24—C25—H25B	110.0
O2—C3—C4	108.7 (2)	H25A—C25—H25B	108.4
O2—C3—H3A	110.0	O12—C26—C27	107.8 (2)
C4—C3—H3A	110.0	O12—C26—H26A	110.2
O2—C3—H3B	110.0	C27—C26—H26A	110.2
C4—C3—H3B	110.0	O12—C26—H26B	110.2
H3A—C3—H3B	108.3	C27—C26—H26B	110.2
O3—C4—C3	108.5 (2)	H26A—C26—H26B	108.5
O3—C4—H4A	110.0	O13—C27—C26	108.2 (2)
C3—C4—H4A	110.0	O13—C27—H27A	110.1
O3—C4—H4B	110.0	C26—C27—H27A	110.1
C3—C4—H4B	110.0	O13—C27—H27B	110.1
H4A—C4—H4B	108.4	C26—C27—H27B	110.1
O3—C5—C6	108.9 (2)	H27A—C27—H27B	108.4
O3—C5—H5A	109.9	O13—C28—C29	108.7 (2)
C6—C5—H5A	109.9	O13—C28—H28A	109.9
O3—C5—H5B	109.9	C29—C28—H28A	109.9
C6—C5—H5B	109.9	O13—C28—H28B	109.9
H5A—C5—H5B	108.3	C29—C28—H28B	109.9
O4—C6—C5	109.3 (2)	H28A—C28—H28B	108.3
O4—C6—H6A	109.8	O8—C29—C28	108.3 (2)
C5—C6—H6A	109.8	O8—C29—H29A	110.0
O4—C6—H6B	109.8	C28—C29—H29A	110.0
C5—C6—H6B	109.8	O8—C29—H29B	110.0
H6A—C6—H6B	108.3	C28—C29—H29B	110.0
O4—C7—C8	108.6 (2)	H29A—C29—H29B	108.4
O4—C7—H7C	110.0	N3—C30—N4	173.8 (3)
C8—C7—H7C	110.0	N3—C30—K2	54.62 (17)
O4—C7—H7D	110.0	N4—C30—K2	122.8 (2)
C8—C7—H7D	110.0	N4—C31—C33	108.2 (3)
H7C—C7—H7D	108.3	N4—C31—C32	108.7 (2)
O5—C8—C7	108.3 (2)	C33—C31—C32	109.2 (3)
O5—C8—H8A	110.0	N4—C31—C34	112.8 (2)
C7—C8—H8A	110.0	C33—C31—C34	109.3 (2)
O5—C8—H8B	110.0	C32—C31—C34	108.7 (3)
C7—C8—H8B	110.0	C31—C32—H32A	109.5
H8A—C8—H8B	108.4	C31—C32—H32B	109.5
O5—C9—C10	108.6 (2)	H32A—C32—H32B	109.5
O5—C9—H9A	110.0	C31—C32—H32C	109.5
C10—C9—H9A	110.0	H32A—C32—H32C	109.5
O5—C9—H9B	110.0	H32B—C32—H32C	109.5
C10—C9—H9B	110.0	C31—C33—H33A	109.5
H9A—C9—H9B	108.3	C31—C33—H33B	109.5
O6—C10—C9	109.0 (2)	H33A—C33—H33B	109.5
O6—C10—H10A	109.9	C31—C33—H33C	109.5
C9—C10—H10A	109.9	H33A—C33—H33C	109.5
O6—C10—H10B	109.9	H33B—C33—H33C	109.5
C9—C10—H10B	109.9	C31—C34—H34A	109.5
H10A—C10—H10B	108.3	C31—C34—H34B	109.5
O6—C11—C12	109.1 (2)	H34A—C34—H34B	109.5
O6—C11—H11A	109.9	C31—C34—H34C	109.5
C12—C11—H11A	109.9	H34A—C34—H34C	109.5
O6—C11—H11B	109.9	H34B—C34—H34C	109.5
C12—C11—H11B	109.9	C35—N5—C36	122.6 (2)
H11A—C11—H11B	108.3	C35—N5—H5	114 (2)
O1—C12—C11	108.6 (2)	C36—N5—H5	112 (2)
O1—C12—H12A	110.0	C35—N6—C40	123.4 (2)
C11—C12—H12A	110.0	C35—N6—H6	114 (2)
O1—C12—H12B	110.0	C40—N6—H6	117 (2)
C11—C12—H12B	110.0	O14—C35—N6	123.5 (2)
H12A—C12—H12B	108.4	O14—C35—N5	123.5 (2)
N1—C13—N2	176.4 (3)	N6—C35—N5	113.0 (2)
N2—C14—C16	110.9 (2)	N5—C36—C38	111.6 (2)
N2—C14—C15	106.9 (2)	N5—C36—C37	110.7 (2)
C16—C14—C15	110.0 (2)	C38—C36—C37	110.0 (2)
N2—C14—C17	111.5 (2)	N5—C36—C39	105.5 (2)
C16—C14—C17	108.9 (2)	C38—C36—C39	108.9 (2)
C15—C14—C17	108.6 (2)	C37—C36—C39	110.0 (2)
C14—C15—H15A	109.5	C36—C37—H37A	109.5
C14—C15—H15B	109.5	C36—C37—H37B	109.5
H15A—C15—H15B	109.5	H37A—C37—H37B	109.5
C14—C15—H15C	109.5	C36—C37—H37C	109.5
H15A—C15—H15C	109.5	H37A—C37—H37C	109.5
H15B—C15—H15C	109.5	H37B—C37—H37C	109.5
C14—C16—H16A	109.5	C36—C38—H38A	109.5
C14—C16—H16B	109.5	C36—C38—H38B	109.5
H16A—C16—H16B	109.5	H38A—C38—H38B	109.5
C14—C16—H16C	109.5	C36—C38—H38C	109.5
H16A—C16—H16C	109.5	H38A—C38—H38C	109.5
H16B—C16—H16C	109.5	H38B—C38—H38C	109.5
C14—C17—H17A	109.5	C36—C39—H39A	109.5
C14—C17—H17B	109.5	C36—C39—H39B	109.5
H17A—C17—H17B	109.5	H39A—C39—H39B	109.5
C14—C17—H17C	109.5	C36—C39—H39C	109.5
H17A—C17—H17C	109.5	H39A—C39—H39C	109.5
H17B—C17—H17C	109.5	H39B—C39—H39C	109.5
N3—K2—O8	96.89 (7)	N6—C40—C41	110.2 (2)
N3—K2—O10	96.67 (7)	N6—C40—C43	106.6 (2)
O8—K2—O10	118.44 (6)	C41—C40—C43	109.4 (2)
N3—K2—O12	96.11 (7)	N6—C40—C42	111.0 (2)
O8—K2—O12	117.76 (6)	C41—C40—C42	110.4 (2)
O10—K2—O12	119.94 (6)	C43—C40—C42	109.2 (2)
N3—K2—O11	103.34 (7)	C40—C41—H41A	109.5
O8—K2—O11	159.77 (6)	C40—C41—H41B	109.5
O10—K2—O11	59.49 (5)	H41A—C41—H41B	109.5
O12—K2—O11	60.45 (5)	C40—C41—H41C	109.5
N3—K2—O9	105.01 (7)	H41A—C41—H41C	109.5
O8—K2—O9	59.53 (5)	H41B—C41—H41C	109.5
O10—K2—O9	58.94 (5)	C40—C42—H42A	109.5
O12—K2—O9	158.87 (6)	C40—C42—H42B	109.5
O11—K2—O9	113.98 (5)	H42A—C42—H42B	109.5
N3—K2—O13	103.40 (7)	C40—C42—H42C	109.5
O8—K2—O13	59.29 (5)	H42A—C42—H42C	109.5
O10—K2—O13	159.93 (6)	H42B—C42—H42C	109.5
O12—K2—O13	58.48 (5)	C40—C43—H43A	109.5
O11—K2—O13	114.85 (5)	C40—C43—H43B	109.5
O9—K2—O13	114.41 (5)	H43A—C43—H43B	109.5
N3—K2—C30	21.04 (8)	C40—C43—H43C	109.5
O8—K2—C30	95.31 (6)	H43A—C43—H43C	109.5
O10—K2—C30	79.00 (7)	H43B—C43—H43C	109.5
C12—O1—C1—C2	177.1 (2)	K2—O9—C20—C21	−62.2 (2)
K1—O1—C1—C2	−35.3 (2)	C22—O10—C21—C20	174.2 (2)
C3—O2—C2—C1	179.7 (2)	K2—O10—C21—C20	−32.9 (3)
K1—O2—C2—C1	−61.9 (2)	O9—C20—C21—O10	65.1 (3)
O1—C1—C2—O2	65.7 (3)	C21—O10—C22—C23	−174.1 (2)
C2—O2—C3—C4	−175.4 (2)	K2—O10—C22—C23	32.7 (3)
K1—O2—C3—C4	65.4 (2)	C24—O11—C23—C22	−179.7 (2)
C5—O3—C4—C3	−179.0 (2)	K2—O11—C23—C22	61.8 (2)
K1—O3—C4—C3	28.9 (2)	O10—C22—C23—O11	−63.6 (3)
O2—C3—C4—O3	−64.1 (3)	C23—O11—C24—C25	179.4 (2)
C4—O3—C5—C6	174.4 (2)	K2—O11—C24—C25	−61.6 (2)
K1—O3—C5—C6	−33.7 (3)	C26—O12—C25—C24	177.2 (2)
C7—O4—C6—C5	−178.2 (2)	K2—O12—C25—C24	−37.1 (2)
K1—O4—C6—C5	−62.2 (2)	O11—C24—C25—O12	67.9 (3)
O3—C5—C6—O4	65.8 (3)	C25—O12—C26—C27	−175.4 (2)
C6—O4—C7—C8	−177.4 (2)	K2—O12—C26—C27	40.2 (2)
K1—O4—C7—C8	66.2 (2)	C28—O13—C27—C26	174.4 (2)
C9—O5—C8—C7	−174.9 (2)	K2—O13—C27—C26	59.1 (2)
K1—O5—C8—C7	24.6 (3)	O12—C26—C27—O13	−66.9 (3)
O4—C7—C8—O5	−62.1 (3)	C27—O13—C28—C29	177.9 (2)
C8—O5—C9—C10	172.6 (2)	K2—O13—C28—C29	−64.2 (2)
K1—O5—C9—C10	−26.2 (3)	C18—O8—C29—C28	175.6 (2)
C11—O6—C10—C9	−178.4 (2)	K2—O8—C29—C28	−32.3 (3)
K1—O6—C10—C9	−67.7 (2)	O13—C28—C29—O8	67.2 (3)
O5—C9—C10—O6	65.5 (3)	C31—N4—C30—K2	119.3 (3)
C10—O6—C11—C12	178.0 (2)	C30—N4—C31—C33	122.2 (3)
K1—O6—C11—C12	66.7 (2)	C30—N4—C31—C32	−119.4 (3)
C1—O1—C12—C11	178.8 (2)	C30—N4—C31—C34	1.2 (4)
K1—O1—C12—C11	30.8 (2)	C40—N6—C35—O14	13.1 (4)
O6—C11—C12—O1	−68.9 (3)	C40—N6—C35—N5	−169.7 (2)
C13—N2—C14—C16	57.6 (3)	C36—N5—C35—O14	−25.0 (4)
C13—N2—C14—C15	177.6 (2)	C36—N5—C35—N6	157.7 (2)
C13—N2—C14—C17	−63.8 (3)	C35—N5—C36—C38	67.4 (3)
C29—O8—C18—C19	−171.7 (2)	C35—N5—C36—C37	−55.5 (3)
K2—O8—C18—C19	36.2 (3)	C35—N5—C36—C39	−174.4 (2)
C20—O9—C19—C18	176.0 (2)	C35—N6—C40—C41	−66.7 (3)
K2—O9—C19—C18	59.8 (2)	C35—N6—C40—C43	174.7 (2)
O8—C18—C19—O9	−65.7 (3)	C35—N6—C40—C42	55.9 (3)
C19—O9—C20—C21	−178.6 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···N1	0.81 (4)	2.11 (4)	2.862 (3)	154 (3)
O7—H7B···N3	0.95 (4)	1.85 (4)	2.788 (4)	173 (4)
N5—H5···N2	0.80 (3)	2.26 (3)	3.024 (3)	162 (3)
N6—H6···N2	0.82 (3)	2.29 (3)	3.071 (3)	160 (3)