Bis(cis-cyclo­hexano-12-crown-4)­potassium chloro­chromate

The crystal structure of the title compound, bis(cis-dodeca­hydro-1,4,7,10-benzotetraoxa­cyclo­dodecin)­potassium chloro­chromate, [K(C₂₄H₄₄O₈)][CrClO₃], contains two independent isomeric sandwich-type complexes of a potassium cation, each with two crown ether ligands, and two independent chlorochromate anions. The crown ethers have head-to-head and head-to-tail orientations with respect to one another.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.067
• wR factor = 0.180
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2A    -   C4A     ..       5.81 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2D    -   C5D     ..       6.15 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C3D
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C5C
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C6C
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cr1
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cr2
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         70

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   5 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

---

Computing details

Data collection: P3 (Siemens, 1989); cell refinement: P3; data reduction: XDISK (Siemens, 1991); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1991); software used to prepare material for publication: SHELXL97.

bis(cis-dodecahydro-1,4,7,10-benzotetraoxacyclododecin)- potassium chlorochromate

Crystal data

[K(C24H44O8)][CrClO3]	Z = 4
Mr = 635.14	F(000) = 1344
Triclinic, P1	Dx = 1.370 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.244 (3) Å	Cell parameters from 24 reflections
b = 15.246 (5) Å	θ = 12–15°
c = 20.302 (6) Å	µ = 0.65 mm^−1
α = 94.58 (2)°	T = 293 K
β = 101.00 (2)°	Block, pale yellow–orange
γ = 95.88 (3)°	0.4 × 0.2 × 0.2 mm
V = 3080.3 (16) Å^3

Data collection

Siemens P3/PC diffractometer	Rint = 0.026
Radiation source: fine-focus sealed tube	θmax = 25.1°, θmin = 1.6°
Graphite monochromator	h = 0→12
θ–2θ scans	k = −18→18
11441 measured reflections	l = −24→23
10794 independent reflections	2 standard reflections every 98 reflections
6314 reflections with I > 2σ(I)	intensity decay: 5%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.180	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0997P)^2 + 0.8411P] where P = (Fo^2 + 2Fc^2)/3
10794 reflections	(Δ/σ)max = 0.001
685 parameters	Δρmax = 0.72 e Å^−3
0 restraints	Δρmin = −0.73 e Å^−3

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Cr1	−0.06425 (8)	0.49548 (5)	0.78801 (4)	0.0599 (2)
Cr2	0.06640 (9)	0.04954 (6)	0.20266 (4)	0.0727 (3)
Cl1	0.13191 (15)	0.55861 (10)	0.78100 (7)	0.0820 (4)
Cl2	−0.1225 (2)	−0.00036 (19)	0.22191 (9)	0.1523 (10)
K1	0.07340 (9)	0.25505 (6)	0.51433 (4)	0.0486 (2)
K2	0.48755 (9)	0.23586 (6)	0.97378 (5)	0.0531 (3)
O1CR	−0.1696 (4)	0.5211 (3)	0.7258 (2)	0.0928 (12)
O2CR	−0.0606 (4)	0.3917 (2)	0.7804 (2)	0.0924 (12)
O3CR	−0.0993 (5)	0.5294 (3)	0.8614 (2)	0.1040 (14)
O4CR	0.1802 (6)	0.0249 (5)	0.2584 (3)	0.178 (3)
O5CR	0.0759 (5)	0.0191 (3)	0.1276 (2)	0.1181 (17)
O6CR	0.0783 (9)	0.1533 (3)	0.2148 (3)	0.192 (3)
O1A	0.1296 (3)	0.09616 (16)	0.45747 (13)	0.0463 (7)
O2A	−0.1343 (3)	0.14664 (19)	0.42242 (14)	0.0555 (7)
O3A	−0.0126 (3)	0.30776 (19)	0.39136 (15)	0.0612 (8)
O4A	0.2522 (3)	0.25656 (17)	0.42846 (13)	0.0487 (7)
O1B	0.1208 (3)	0.42541 (18)	0.57787 (14)	0.0524 (7)
O2B	−0.1404 (3)	0.3268 (2)	0.55353 (14)	0.0565 (7)
O3B	−0.0151 (3)	0.19213 (18)	0.62006 (14)	0.0523 (7)
O4B	0.2419 (3)	0.29282 (18)	0.64462 (13)	0.0495 (7)
O1C	0.6181 (3)	0.24738 (17)	0.86370 (15)	0.0578 (8)
O2C	0.7256 (4)	0.3408 (2)	0.99198 (19)	0.0769 (10)
O3C	0.7105 (4)	0.1845 (2)	1.05674 (17)	0.0787 (10)
O4C	0.6086 (3)	0.09267 (18)	0.92784 (14)	0.0522 (7)
O1D	0.4298 (3)	0.33717 (17)	1.08686 (14)	0.0578 (8)
O2D	0.3646 (4)	0.3904 (2)	0.95494 (16)	0.0699 (9)
O3D	0.2251 (3)	0.2230 (2)	0.90543 (16)	0.0701 (9)
O4D	0.2909 (3)	0.17329 (17)	1.03797 (14)	0.0520 (7)
C1A	0.2908 (4)	0.1764 (3)	0.4010 (2)	0.0490 (10)
H1AA	0.2363	0.1591	0.3557	0.059*
C2A	0.2644 (4)	0.1056 (3)	0.4467 (2)	0.0478 (10)
H2AA	0.2807	0.0489	0.4254	0.057*
C3A	0.0333 (5)	0.0513 (3)	0.4024 (2)	0.0578 (12)
H3AA	0.0473	−0.0106	0.3964	0.069*
H3AB	0.0414	0.0777	0.3613	0.069*
C4A	−0.1029 (5)	0.0587 (3)	0.4175 (3)	0.0655 (13)
H4AA	−0.1694	0.0236	0.3822	0.079*
H4AB	−0.1080	0.0340	0.4597	0.079*
C5A	−0.1775 (5)	0.1785 (3)	0.3591 (2)	0.0688 (13)
H5AA	−0.2727	0.1606	0.3431	0.083*
H5AB	−0.1301	0.1540	0.3262	0.083*
C6A	−0.1497 (5)	0.2772 (3)	0.3674 (3)	0.0746 (14)
H6AA	−0.1795	0.2996	0.3244	0.089*
H6AB	−0.2009	0.3009	0.3988	0.089*
C7A	0.0715 (5)	0.2971 (3)	0.3440 (2)	0.0672 (13)
H7AA	0.0519	0.3366	0.3091	0.081*
H7AB	0.0558	0.2366	0.3227	0.081*
C8A	0.2135 (5)	0.3179 (3)	0.3798 (2)	0.0664 (13)
H8AA	0.2710	0.3166	0.3471	0.080*
H8AB	0.2267	0.3774	0.4028	0.080*
C9A	0.3549 (4)	0.1225 (3)	0.5151 (2)	0.0599 (12)
H9AA	0.3392	0.0730	0.5409	0.072*
H9AB	0.3341	0.1753	0.5390	0.072*
C10A	0.5026 (5)	0.1347 (4)	0.5096 (3)	0.0777 (15)
H10A	0.5583	0.1494	0.5542	0.093*
H10B	0.5264	0.0797	0.4903	0.093*
C11A	0.5279 (5)	0.2068 (4)	0.4663 (3)	0.0770 (15)
H11A	0.6209	0.2118	0.4618	0.092*
H11B	0.5120	0.2627	0.4878	0.092*
C12A	0.4380 (5)	0.1885 (4)	0.3969 (2)	0.0692 (13)
H12A	0.4598	0.1354	0.3738	0.083*
H12B	0.4545	0.2374	0.3707	0.083*
C1B	0.2673 (4)	0.3817 (3)	0.6765 (2)	0.0520 (10)
H1BA	0.2031	0.3905	0.7058	0.062*
C2B	0.2490 (4)	0.4439 (3)	0.6221 (2)	0.0536 (11)
H2BA	0.2573	0.5045	0.6438	0.064*
C3B	0.0131 (4)	0.4562 (3)	0.6053 (2)	0.0582 (12)
H3BA	0.0232	0.5205	0.6102	0.070*
H3BB	0.0146	0.4359	0.6495	0.070*
C4B	−0.1154 (5)	0.4218 (3)	0.5599 (3)	0.0667 (13)
H4BA	−0.1875	0.4464	0.5769	0.080*
H4BB	−0.1150	0.4414	0.5156	0.080*
C5B	−0.1876 (4)	0.2912 (3)	0.6082 (2)	0.0604 (12)
H5BA	−0.2836	0.2921	0.6022	0.072*
H5BB	−0.1450	0.3263	0.6502	0.072*
C6B	−0.1548 (4)	0.1985 (3)	0.6101 (2)	0.0608 (12)
H6BA	−0.1899	0.1726	0.6462	0.073*
H6BB	−0.1991	0.1642	0.5680	0.073*
C7B	0.0570 (5)	0.2200 (3)	0.6868 (2)	0.0630 (12)
H7BA	0.0356	0.1772	0.7172	0.076*
H7BB	0.0329	0.2768	0.7024	0.076*
C8B	0.2011 (5)	0.2275 (3)	0.6857 (2)	0.0627 (12)
H8BA	0.2517	0.2422	0.7314	0.075*
H8BB	0.2228	0.1704	0.6691	0.075*
C9B	0.3523 (5)	0.4400 (3)	0.5783 (3)	0.0665 (13)
H9BA	0.3403	0.4838	0.5462	0.080*
H9BB	0.3406	0.3820	0.5532	0.080*
C10B	0.4936 (5)	0.4581 (4)	0.6219 (3)	0.0889 (18)
H10C	0.5589	0.4517	0.5935	0.107*
H10D	0.5083	0.5185	0.6431	0.107*
C11B	0.5129 (5)	0.3956 (4)	0.6750 (3)	0.0811 (16)
H11C	0.6018	0.4102	0.7030	0.097*
H11D	0.5065	0.3356	0.6538	0.097*
C12B	0.4101 (5)	0.4002 (4)	0.7186 (3)	0.0731 (14)
H12C	0.4223	0.4586	0.7433	0.088*
H12D	0.4230	0.3570	0.7512	0.088*
C1C	0.6130 (5)	0.0899 (3)	0.8583 (2)	0.0498 (10)
H1CA	0.6622	0.0409	0.8470	0.060*
C2C	0.6854 (5)	0.1759 (3)	0.8415 (2)	0.0561 (11)
H2CA	0.7783	0.1837	0.8665	0.067*
C3C	0.6962 (6)	0.3315 (3)	0.8738 (3)	0.0843 (17)
H3CA	0.6373	0.3775	0.8732	0.101*
H3CB	0.7434	0.3376	0.8370	0.101*
C4C	0.7945 (6)	0.3440 (4)	0.9385 (4)	0.0938 (19)
H4CA	0.8530	0.2977	0.9400	0.113*
H4CB	0.8492	0.4007	0.9426	0.113*
C5C	0.8015 (8)	0.3338 (5)	1.0566 (4)	0.118 (2)
H5CA	0.7534	0.3549	1.0904	0.142*
H5CB	0.8857	0.3718	1.0629	0.142*
C6C	0.8297 (7)	0.2422 (5)	1.0676 (4)	0.114 (2)
H6CA	0.8854	0.2226	1.0370	0.136*
H6CB	0.8784	0.2410	1.1134	0.136*
C7C	0.7213 (7)	0.0936 (4)	1.0413 (3)	0.0887 (18)
H7CA	0.6448	0.0581	1.0513	0.106*
H7CB	0.8014	0.0781	1.0697	0.106*
C8C	0.7277 (6)	0.0721 (3)	0.9692 (2)	0.0735 (15)
H8CA	0.8051	0.1063	0.9588	0.088*
H8CB	0.7364	0.0097	0.9607	0.088*
C9C	0.6847 (6)	0.1727 (3)	0.7666 (3)	0.0775 (16)
H9CA	0.7235	0.2295	0.7565	0.093*
H9CB	0.7393	0.1281	0.7543	0.093*
C10C	0.5438 (7)	0.1510 (4)	0.7253 (3)	0.0874 (18)
H10E	0.5472	0.1450	0.6777	0.105*
H10F	0.4924	0.1994	0.7333	0.105*
C11C	0.4747 (7)	0.0660 (4)	0.7431 (3)	0.0863 (17)
H11E	0.5210	0.0166	0.7310	0.104*
H11F	0.3834	0.0556	0.7175	0.104*
C12C	0.4738 (5)	0.0717 (3)	0.8182 (2)	0.0592 (12)
H12E	0.4224	0.1186	0.8297	0.071*
H12F	0.4313	0.0163	0.8289	0.071*
C1D	0.3184 (5)	0.2033 (3)	1.1085 (2)	0.0532 (11)
H1DA	0.2445	0.1779	1.1281	0.064*
C2D	0.3303 (5)	0.3028 (3)	1.1215 (2)	0.0588 (12)
H2DA	0.2445	0.3235	1.1035	0.071*
C3D	0.4235 (8)	0.4264 (3)	1.0724 (3)	0.094 (2)
H3DA	0.5107	0.4519	1.0663	0.113*
H3DB	0.4012	0.4605	1.1103	0.113*
C4D	0.3217 (8)	0.4325 (3)	1.0105 (3)	0.095 (2)
H4DA	0.2353	0.4034	1.0146	0.114*
H4DB	0.3128	0.4941	1.0039	0.114*
C5D	0.2642 (7)	0.3753 (4)	0.8942 (3)	0.097 (2)
H5DA	0.3071	0.3638	0.8563	0.117*
H5DB	0.2211	0.4286	0.8878	0.117*
C6D	0.1604 (6)	0.3000 (4)	0.8946 (3)	0.0940 (19)
H6DA	0.1117	0.3124	0.9301	0.113*
H6DB	0.0971	0.2911	0.8518	0.113*
C7D	0.1490 (5)	0.1551 (4)	0.9299 (3)	0.0754 (15)
H7DA	0.1817	0.0990	0.9202	0.091*
H7DB	0.0562	0.1509	0.9067	0.091*
C8D	0.1564 (5)	0.1717 (3)	1.0047 (3)	0.0678 (13)
H8DA	0.1244	0.2279	1.0151	0.081*
H8DB	0.1004	0.1252	1.0196	0.081*
C9D	0.3700 (7)	0.3303 (4)	1.1972 (3)	0.0912 (19)
H9DA	0.3824	0.3945	1.2052	0.109*
H9DB	0.2983	0.3084	1.2189	0.109*
C10D	0.4979 (8)	0.2948 (4)	1.2284 (3)	0.100 (2)
H10G	0.5716	0.3205	1.2096	0.120*
H10H	0.5183	0.3114	1.2767	0.120*
C11D	0.4829 (7)	0.1952 (4)	1.2146 (3)	0.099 (2)
H11G	0.4150	0.1694	1.2371	0.119*
H11H	0.5669	0.1736	1.2327	0.119*
C12D	0.4434 (5)	0.1668 (3)	1.1398 (2)	0.0690 (14)
H12G	0.5158	0.1872	1.1180	0.083*
H12H	0.4291	0.1026	1.1325	0.083*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.0710 (5)	0.0523 (4)	0.0575 (5)	0.0006 (4)	0.0180 (4)	0.0086 (3)
Cr2	0.0755 (6)	0.0748 (6)	0.0699 (5)	0.0015 (4)	0.0306 (5)	−0.0093 (4)
Cl1	0.0782 (9)	0.0962 (10)	0.0656 (8)	−0.0072 (7)	0.0097 (7)	0.0060 (7)
Cl2	0.1080 (14)	0.249 (3)	0.0806 (11)	−0.0633 (16)	0.0353 (10)	−0.0326 (14)
K1	0.0516 (6)	0.0580 (6)	0.0368 (5)	0.0030 (4)	0.0161 (4)	−0.0049 (4)
K2	0.0513 (6)	0.0617 (6)	0.0519 (5)	0.0153 (4)	0.0192 (4)	0.0059 (4)
O1CR	0.069 (2)	0.107 (3)	0.096 (3)	−0.001 (2)	−0.004 (2)	0.036 (2)
O2CR	0.116 (3)	0.057 (2)	0.106 (3)	0.009 (2)	0.027 (3)	0.010 (2)
O3CR	0.119 (3)	0.087 (3)	0.109 (3)	−0.017 (2)	0.056 (3)	−0.011 (2)
O4CR	0.118 (4)	0.269 (8)	0.130 (5)	0.078 (5)	−0.014 (4)	−0.067 (5)
O5CR	0.140 (4)	0.121 (3)	0.090 (3)	−0.039 (3)	0.067 (3)	−0.041 (3)
O6CR	0.354 (10)	0.069 (3)	0.180 (6)	−0.021 (4)	0.160 (6)	−0.024 (3)
O1A	0.0465 (17)	0.0436 (15)	0.0452 (15)	−0.0029 (12)	0.0043 (13)	0.0058 (12)
O2A	0.0530 (18)	0.0577 (19)	0.0525 (17)	0.0011 (14)	0.0020 (14)	0.0128 (14)
O3A	0.076 (2)	0.0527 (18)	0.0549 (18)	0.0062 (16)	0.0115 (17)	0.0111 (14)
O4A	0.0625 (18)	0.0462 (16)	0.0395 (15)	0.0019 (13)	0.0168 (13)	0.0068 (12)
O1B	0.0511 (18)	0.0514 (17)	0.0546 (17)	0.0077 (13)	0.0113 (14)	0.0015 (13)
O2B	0.0520 (18)	0.0639 (19)	0.0531 (17)	0.0058 (14)	0.0136 (14)	−0.0021 (14)
O3B	0.0501 (18)	0.0598 (18)	0.0473 (17)	−0.0004 (14)	0.0154 (14)	0.0024 (13)
O4B	0.0477 (16)	0.0509 (17)	0.0482 (16)	0.0029 (13)	0.0103 (13)	−0.0029 (13)
O1C	0.072 (2)	0.0399 (16)	0.0689 (19)	0.0072 (14)	0.0312 (17)	0.0066 (14)
O2C	0.074 (2)	0.065 (2)	0.083 (3)	−0.0045 (17)	0.008 (2)	−0.0157 (18)
O3C	0.081 (3)	0.080 (2)	0.069 (2)	0.030 (2)	−0.0010 (19)	−0.0129 (18)
O4C	0.0631 (19)	0.0517 (17)	0.0455 (16)	0.0146 (14)	0.0129 (14)	0.0120 (13)
O1D	0.086 (2)	0.0385 (15)	0.0530 (17)	−0.0014 (14)	0.0274 (16)	0.0097 (13)
O2D	0.096 (3)	0.0577 (19)	0.060 (2)	0.0140 (18)	0.0172 (19)	0.0214 (16)
O3D	0.071 (2)	0.079 (2)	0.0566 (19)	0.0095 (18)	0.0021 (17)	0.0062 (17)
O4D	0.0535 (19)	0.0484 (16)	0.0520 (17)	−0.0003 (13)	0.0085 (14)	0.0064 (13)
C1A	0.060 (3)	0.053 (3)	0.036 (2)	0.007 (2)	0.014 (2)	0.0020 (18)
C2A	0.049 (3)	0.042 (2)	0.053 (2)	0.0071 (18)	0.011 (2)	0.0000 (18)
C3A	0.066 (3)	0.038 (2)	0.058 (3)	−0.005 (2)	−0.009 (2)	−0.0028 (19)
C4A	0.058 (3)	0.062 (3)	0.067 (3)	−0.021 (2)	−0.004 (2)	0.018 (2)
C5A	0.063 (3)	0.079 (3)	0.056 (3)	−0.002 (3)	−0.009 (2)	0.011 (2)
C6A	0.071 (4)	0.072 (3)	0.078 (4)	0.013 (3)	0.001 (3)	0.019 (3)
C7A	0.089 (4)	0.064 (3)	0.053 (3)	0.013 (3)	0.014 (3)	0.029 (2)
C8A	0.087 (4)	0.053 (3)	0.067 (3)	0.004 (2)	0.030 (3)	0.026 (2)
C9A	0.055 (3)	0.071 (3)	0.053 (3)	0.000 (2)	0.006 (2)	0.022 (2)
C10A	0.045 (3)	0.114 (4)	0.075 (3)	0.008 (3)	0.007 (3)	0.029 (3)
C11A	0.045 (3)	0.113 (4)	0.074 (3)	−0.005 (3)	0.020 (3)	0.018 (3)
C12A	0.065 (3)	0.094 (4)	0.056 (3)	0.012 (3)	0.028 (3)	0.014 (3)
C1B	0.053 (3)	0.051 (3)	0.050 (2)	0.003 (2)	0.013 (2)	−0.007 (2)
C2B	0.052 (3)	0.040 (2)	0.064 (3)	−0.0019 (19)	0.009 (2)	−0.006 (2)
C3B	0.055 (3)	0.049 (3)	0.072 (3)	0.014 (2)	0.015 (2)	0.003 (2)
C4B	0.058 (3)	0.072 (3)	0.076 (3)	0.025 (3)	0.014 (3)	0.020 (3)
C5B	0.044 (3)	0.077 (3)	0.063 (3)	0.003 (2)	0.025 (2)	−0.004 (2)
C6B	0.051 (3)	0.068 (3)	0.065 (3)	−0.004 (2)	0.025 (2)	−0.002 (2)
C7B	0.071 (3)	0.074 (3)	0.046 (3)	0.000 (2)	0.019 (2)	0.014 (2)
C8B	0.066 (3)	0.062 (3)	0.059 (3)	0.008 (2)	0.004 (2)	0.020 (2)
C9B	0.057 (3)	0.066 (3)	0.079 (3)	−0.008 (2)	0.028 (3)	0.013 (3)
C10B	0.055 (3)	0.092 (4)	0.116 (5)	−0.014 (3)	0.022 (3)	0.006 (4)
C11B	0.041 (3)	0.097 (4)	0.097 (4)	−0.006 (3)	−0.003 (3)	0.012 (3)
C12B	0.059 (3)	0.076 (3)	0.069 (3)	−0.001 (3)	−0.012 (3)	−0.007 (3)
C1C	0.070 (3)	0.042 (2)	0.042 (2)	0.017 (2)	0.016 (2)	0.0059 (18)
C2C	0.061 (3)	0.052 (3)	0.062 (3)	0.012 (2)	0.025 (2)	0.008 (2)
C3C	0.110 (5)	0.046 (3)	0.102 (4)	−0.011 (3)	0.045 (4)	0.011 (3)
C4C	0.084 (4)	0.068 (4)	0.128 (6)	−0.018 (3)	0.042 (4)	−0.011 (3)
C5C	0.108 (5)	0.098 (5)	0.121 (6)	−0.008 (4)	−0.020 (5)	−0.027 (4)
C6C	0.085 (5)	0.118 (6)	0.112 (5)	0.025 (4)	−0.039 (4)	−0.016 (4)
C7C	0.105 (5)	0.093 (4)	0.068 (4)	0.040 (4)	0.000 (3)	0.014 (3)
C8C	0.091 (4)	0.065 (3)	0.066 (3)	0.034 (3)	0.006 (3)	0.005 (2)
C9C	0.111 (5)	0.068 (3)	0.071 (3)	0.023 (3)	0.052 (4)	0.019 (3)
C10C	0.128 (5)	0.095 (4)	0.048 (3)	0.037 (4)	0.026 (3)	0.018 (3)
C11C	0.109 (5)	0.080 (4)	0.063 (3)	0.023 (3)	−0.004 (3)	0.004 (3)
C12C	0.066 (3)	0.050 (3)	0.059 (3)	0.006 (2)	0.005 (2)	0.006 (2)
C1D	0.065 (3)	0.052 (3)	0.046 (2)	−0.004 (2)	0.021 (2)	0.012 (2)
C2D	0.079 (3)	0.056 (3)	0.046 (2)	0.008 (2)	0.027 (2)	0.000 (2)
C3D	0.180 (7)	0.036 (3)	0.067 (3)	0.000 (3)	0.034 (4)	0.002 (2)
C4D	0.157 (6)	0.047 (3)	0.100 (5)	0.039 (3)	0.048 (5)	0.026 (3)
C5D	0.128 (5)	0.085 (4)	0.088 (4)	0.024 (4)	0.023 (4)	0.048 (3)
C6D	0.079 (4)	0.105 (5)	0.095 (4)	0.023 (4)	−0.008 (3)	0.044 (4)
C7D	0.069 (3)	0.075 (3)	0.071 (3)	−0.007 (3)	−0.005 (3)	0.007 (3)
C8D	0.055 (3)	0.071 (3)	0.075 (3)	−0.006 (2)	0.011 (3)	0.016 (3)
C9D	0.133 (6)	0.084 (4)	0.061 (3)	−0.001 (4)	0.045 (4)	−0.007 (3)
C10D	0.140 (6)	0.105 (5)	0.045 (3)	−0.031 (4)	0.020 (3)	0.006 (3)
C11D	0.118 (5)	0.114 (5)	0.054 (3)	−0.013 (4)	−0.006 (3)	0.033 (3)
C12D	0.093 (4)	0.054 (3)	0.057 (3)	0.007 (3)	0.003 (3)	0.021 (2)

Geometric parameters (Å, º)

Cr1—O2CR	1.583 (4)	C2B—C9B	1.509 (6)
Cr1—O1CR	1.600 (4)	C2B—H2BA	0.9800
Cr1—O3CR	1.654 (4)	C3B—C4B	1.475 (7)
Cr1—Cl1	2.1726 (17)	C3B—H3BA	0.9700
Cr2—O4CR	1.561 (6)	C3B—H3BB	0.9700
Cr2—O6CR	1.570 (5)	C4B—H4BA	0.9700
Cr2—O5CR	1.580 (4)	C4B—H4BB	0.9700
Cr2—Cl2	2.124 (2)	C5B—C6B	1.488 (6)
K1—O1A	2.761 (3)	C5B—H5BA	0.9700
K1—O2A	2.831 (3)	C5B—H5BB	0.9700
K1—O3A	2.698 (3)	C6B—H6BA	0.9700
K1—O4A	2.759 (3)	C6B—H6BB	0.9700
K1—O1B	2.759 (3)	C7B—C8B	1.474 (7)
K1—O2B	2.765 (3)	C7B—H7BA	0.9700
K1—O3B	2.691 (3)	C7B—H7BB	0.9700
K1—O4B	2.849 (3)	C8B—H8BA	0.9700
K2—O1C	2.823 (3)	C8B—H8BB	0.9700
K2—O2C	2.721 (4)	C9B—C10B	1.531 (7)
K2—O3C	2.789 (4)	C9B—H9BA	0.9700
K2—O4C	2.801 (3)	C9B—H9BB	0.9700
K2—O1D	2.854 (3)	C10B—C11B	1.494 (8)
K2—O2D	2.802 (3)	C10B—H10C	0.9700
K2—O3D	2.760 (4)	C10B—H10D	0.9700
K2—O4D	2.734 (3)	C11B—C12B	1.503 (7)
O1A—C3A	1.418 (5)	C11B—H11C	0.9700
O1A—C2A	1.433 (5)	C11B—H11D	0.9700
O2A—C4A	1.411 (5)	C12B—H12C	0.9700
O2A—C5A	1.419 (5)	C12B—H12D	0.9700
O3A—C6A	1.412 (6)	C1C—C12C	1.488 (6)
O3A—C7A	1.420 (6)	C1C—C2C	1.534 (6)
O4A—C1A	1.427 (5)	C1C—H1CA	0.9800
O4A—C8A	1.442 (5)	C2C—C9C	1.518 (6)
O1B—C2B	1.430 (5)	C2C—H2CA	0.9800
O1B—C3B	1.430 (5)	C3C—C4C	1.481 (8)
O2B—C5B	1.416 (5)	C3C—H3CA	0.9700
O2B—C4B	1.437 (6)	C3C—H3CB	0.9700
O3B—C6B	1.421 (5)	C4C—H4CA	0.9700
O3B—C7B	1.422 (5)	C4C—H4CB	0.9700
O4B—C8B	1.428 (5)	C5C—C6C	1.480 (9)
O4B—C1B	1.430 (5)	C5C—H5CA	0.9700
O1C—C3C	1.418 (6)	C5C—H5CB	0.9700
O1C—C2C	1.435 (5)	C6C—H6CA	0.9700
O2C—C4C	1.405 (7)	C6C—H6CB	0.9700
O2C—C5C	1.411 (8)	C7C—C8C	1.489 (7)
O3C—C6C	1.399 (8)	C7C—H7CA	0.9700
O3C—C7C	1.417 (6)	C7C—H7CB	0.9700
O4C—C1C	1.419 (5)	C8C—H8CA	0.9700
O4C—C8C	1.422 (6)	C8C—H8CB	0.9700
O1D—C3D	1.420 (5)	C9C—C10C	1.513 (8)
O1D—C2D	1.425 (5)	C9C—H9CA	0.9700
O2D—C4D	1.417 (6)	C9C—H9CB	0.9700
O2D—C5D	1.433 (7)	C10C—C11C	1.515 (8)
O3D—C7D	1.411 (6)	C10C—H10E	0.9700
O3D—C6D	1.418 (6)	C10C—H10F	0.9700
O4D—C8D	1.411 (6)	C11C—C12C	1.522 (7)
O4D—C1D	1.433 (5)	C11C—H11E	0.9700
C1A—C2A	1.515 (6)	C11C—H11F	0.9700
C1A—C12A	1.519 (6)	C12C—H12E	0.9700
C1A—H1AA	0.9800	C12C—H12F	0.9700
C2A—C9A	1.503 (6)	C1D—C12D	1.499 (7)
C2A—H2AA	0.9800	C1D—C2D	1.506 (6)
C3A—C4A	1.498 (7)	C1D—H1DA	0.9800
C3A—H3AA	0.9700	C2D—C9D	1.526 (7)
C3A—H3AB	0.9700	C2D—H2DA	0.9800
C4A—H4AA	0.9700	C3D—C4D	1.489 (9)
C4A—H4AB	0.9700	C3D—H3DA	0.9700
C5A—C6A	1.493 (7)	C3D—H3DB	0.9700
C5A—H5AA	0.9700	C4D—H4DA	0.9700
C5A—H5AB	0.9700	C4D—H4DB	0.9700
C6A—H6AA	0.9700	C5D—C6D	1.484 (8)
C6A—H6AB	0.9700	C5D—H5DA	0.9700
C7A—C8A	1.487 (7)	C5D—H5DB	0.9700
C7A—H7AA	0.9700	C6D—H6DA	0.9700
C7A—H7AB	0.9700	C6D—H6DB	0.9700
C8A—H8AA	0.9700	C7D—C8D	1.505 (7)
C8A—H8AB	0.9700	C7D—H7DA	0.9700
C9A—C10A	1.532 (6)	C7D—H7DB	0.9700
C9A—H9AA	0.9700	C8D—H8DA	0.9700
C9A—H9AB	0.9700	C8D—H8DB	0.9700
C10A—C11A	1.492 (7)	C9D—C10D	1.515 (9)
C10A—H10A	0.9700	C9D—H9DA	0.9700
C10A—H10B	0.9700	C9D—H9DB	0.9700
C11A—C12A	1.518 (7)	C10D—C11D	1.507 (9)
C11A—H11A	0.9700	C10D—H10G	0.9700
C11A—H11B	0.9700	C10D—H10H	0.9700
C12A—H12A	0.9700	C11D—C12D	1.511 (7)
C12A—H12B	0.9700	C11D—H11G	0.9700
C1B—C2B	1.509 (6)	C11D—H11H	0.9700
C1B—C12B	1.534 (6)	C12D—H12G	0.9700
C1B—H1BA	0.9800	C12D—H12H	0.9700
H1AA···H3AB	2.27	H2CA···H4CA	2.17
H3AB···H5AB	2.24	H4CA···H6CA	2.34
H5AB···H7AB	2.19	H6CA···H8CA	2.26
H7AB···H1AA	2.32	H8CA···H2CA	2.28
H1BA···H3BB	2.25	H2DA···H4DA	2.25
H3BB···H5BB	2.22	H4DA···H6DA	2.21
H5BB···H7BB	2.17	H6DA···H8DA	2.23
H7BB···H1BA	2.32	H8DA···H2DA	2.29
O2CR—Cr1—O1CR	108.9 (2)	C4B—C3B—H3BA	109.8
O2CR—Cr1—O3CR	111.3 (2)	O1B—C3B—H3BB	109.8
O1CR—Cr1—O3CR	112.1 (2)	C4B—C3B—H3BB	109.8
O2CR—Cr1—Cl1	107.77 (17)	H3BA—C3B—H3BB	108.2
O1CR—Cr1—Cl1	107.25 (15)	O2B—C4B—C3B	112.6 (4)
O3CR—Cr1—Cl1	109.43 (16)	O2B—C4B—H4BA	109.1
O4CR—Cr2—O6CR	103.5 (4)	C3B—C4B—H4BA	109.1
O4CR—Cr2—O5CR	115.5 (3)	O2B—C4B—H4BB	109.1
O6CR—Cr2—O5CR	110.7 (3)	C3B—C4B—H4BB	109.1
O4CR—Cr2—Cl2	109.4 (3)	H4BA—C4B—H4BB	107.8
O6CR—Cr2—Cl2	107.0 (3)	O2B—C5B—C6B	108.2 (3)
O5CR—Cr2—Cl2	110.26 (17)	O2B—C5B—H5BA	110.1
O3B—K1—O3A	142.26 (10)	C6B—C5B—H5BA	110.1
O3B—K1—O4A	150.04 (9)	O2B—C5B—H5BB	110.1
O3A—K1—O4A	63.65 (9)	C6B—C5B—H5BB	110.1
O3B—K1—O1B	91.52 (9)	H5BA—C5B—H5BB	108.4
O3A—K1—O1B	93.72 (9)	O3B—C6B—C5B	113.2 (4)
O4A—K1—O1B	103.04 (9)	O3B—C6B—H6BA	108.9
O3B—K1—O1A	97.37 (9)	C5B—C6B—H6BA	108.9
O3A—K1—O1A	91.28 (9)	O3B—C6B—H6BB	108.9
O4A—K1—O1A	60.73 (8)	C5B—C6B—H6BB	108.9
O1B—K1—O1A	158.31 (9)	H6BA—C6B—H6BB	107.7
O3B—K1—O2B	62.46 (9)	O3B—C7B—C8B	107.9 (4)
O3A—K1—O2B	87.25 (10)	O3B—C7B—H7BA	110.1
O4A—K1—O2B	147.46 (9)	C8B—C7B—H7BA	110.1
O1B—K1—O2B	62.53 (9)	O3B—C7B—H7BB	110.1
O1A—K1—O2B	138.89 (9)	C8B—C7B—H7BB	110.1
O3B—K1—O2A	91.23 (9)	H7BA—C7B—H7BB	108.4
O3A—K1—O2A	61.08 (9)	O4B—C8B—C7B	113.6 (4)
O4A—K1—O2A	94.77 (9)	O4B—C8B—H8BA	108.9
O1B—K1—O2A	138.29 (9)	C7B—C8B—H8BA	108.9
O1A—K1—O2A	61.54 (9)	O4B—C8B—H8BB	108.9
O2B—K1—O2A	82.31 (9)	C7B—C8B—H8BB	108.9
O3B—K1—O4B	61.69 (9)	H8BA—C8B—H8BB	107.7
O3A—K1—O4B	148.28 (9)	C2B—C9B—C10B	110.2 (4)
O4A—K1—O4B	103.41 (9)	C2B—C9B—H9BA	109.6
O1B—K1—O4B	59.58 (9)	C10B—C9B—H9BA	109.6
O1A—K1—O4B	107.80 (9)	C2B—C9B—H9BB	109.6
O2B—K1—O4B	93.89 (9)	C10B—C9B—H9BB	109.6
O2A—K1—O4B	150.49 (9)	H9BA—C9B—H9BB	108.1
O2C—K2—O4D	143.65 (11)	C11B—C10B—C9B	111.2 (4)
O2C—K2—O3D	141.45 (12)	C11B—C10B—H10C	109.4
O4D—K2—O3D	62.00 (10)	C9B—C10B—H10C	109.4
O2C—K2—O3C	61.48 (12)	C11B—C10B—H10D	109.4
O4D—K2—O3C	99.89 (11)	C9B—C10B—H10D	109.4
O3D—K2—O3C	157.04 (12)	H10C—C10B—H10D	108.0
O2C—K2—O4C	89.57 (10)	C10B—C11B—C12B	111.4 (5)
O4D—K2—O4C	108.83 (9)	C10B—C11B—H11C	109.3
O3D—K2—O4C	109.62 (10)	C12B—C11B—H11C	109.3
O3C—K2—O4C	60.68 (9)	C10B—C11B—H11D	109.3
O2C—K2—O2D	86.82 (11)	C12B—C11B—H11D	109.3
O4D—K2—O2D	89.66 (10)	H11C—C11B—H11D	108.0
O3D—K2—O2D	60.54 (11)	C11B—C12B—C1B	111.5 (4)
O3C—K2—O2D	137.78 (11)	C11B—C12B—H12C	109.3
O4C—K2—O2D	152.39 (9)	C1B—C12B—H12C	109.3
O2C—K2—O1C	61.38 (11)	C11B—C12B—H12D	109.3
O4D—K2—O1C	154.88 (10)	C1B—C12B—H12D	109.3
O3D—K2—O1C	99.32 (10)	H12C—C12B—H12D	108.0
O3C—K2—O1C	92.91 (11)	O4C—C1C—C12C	108.8 (4)
O4C—K2—O1C	59.38 (8)	O4C—C1C—C2C	111.7 (3)
O2D—K2—O1C	95.29 (9)	C12C—C1C—C2C	111.4 (4)
O2C—K2—O1D	88.36 (10)	O4C—C1C—H1CA	108.3
O4D—K2—O1D	59.03 (8)	C12C—C1C—H1CA	108.3
O3D—K2—O1D	91.86 (10)	C2C—C1C—H1CA	108.3
O3C—K2—O1D	89.84 (10)	O1C—C2C—C9C	111.6 (4)
O4C—K2—O1D	147.07 (9)	O1C—C2C—C1C	107.1 (3)
O2D—K2—O1D	60.22 (9)	C9C—C2C—C1C	110.8 (4)
O1C—K2—O1D	143.14 (9)	O1C—C2C—H2CA	109.1
C3A—O1A—C2A	114.8 (3)	C9C—C2C—H2CA	109.1
C3A—O1A—K1	117.4 (2)	C1C—C2C—H2CA	109.1
C2A—O1A—K1	109.6 (2)	O1C—C3C—C4C	112.2 (4)
C4A—O2A—C5A	113.8 (4)	O1C—C3C—H3CA	109.2
C4A—O2A—K1	109.6 (2)	C4C—C3C—H3CA	109.2
C5A—O2A—K1	116.5 (3)	O1C—C3C—H3CB	109.2
C6A—O3A—C7A	115.7 (4)	C4C—C3C—H3CB	109.2
C6A—O3A—K1	110.5 (3)	H3CA—C3C—H3CB	107.9
C7A—O3A—K1	116.4 (3)	O2C—C4C—C3C	109.1 (5)
C1A—O4A—C8A	114.6 (3)	O2C—C4C—H4CA	109.9
C1A—O4A—K1	121.5 (2)	C3C—C4C—H4CA	109.9
C8A—O4A—K1	107.4 (2)	O2C—C4C—H4CB	109.9
C2B—O1B—C3B	114.4 (3)	C3C—C4C—H4CB	109.9
C2B—O1B—K1	113.0 (2)	H4CA—C4C—H4CB	108.3
C3B—O1B—K1	115.9 (2)	O2C—C5C—C6C	113.3 (5)
C5B—O2B—C4B	114.6 (3)	O2C—C5C—H5CA	108.9
C5B—O2B—K1	116.6 (2)	C6C—C5C—H5CA	108.9
C4B—O2B—K1	109.6 (2)	O2C—C5C—H5CB	108.9
C6B—O3B—C7B	114.6 (3)	C6C—C5C—H5CB	108.9
C6B—O3B—K1	107.6 (2)	H5CA—C5C—H5CB	107.7
C7B—O3B—K1	119.8 (2)	O3C—C6C—C5C	110.7 (5)
C8B—O4B—C1B	115.0 (3)	O3C—C6C—H6CA	109.5
C8B—O4B—K1	107.4 (2)	C5C—C6C—H6CA	109.5
C1B—O4B—K1	119.8 (2)	O3C—C6C—H6CB	109.5
C3C—O1C—C2C	114.2 (4)	C5C—C6C—H6CB	109.5
C3C—O1C—K2	106.8 (3)	H6CA—C6C—H6CB	108.1
C2C—O1C—K2	121.1 (2)	O3C—C7C—C8C	112.2 (4)
C4C—O2C—C5C	117.2 (5)	O3C—C7C—H7CA	109.2
C4C—O2C—K2	119.2 (3)	C8C—C7C—H7CA	109.2
C5C—O2C—K2	109.4 (4)	O3C—C7C—H7CB	109.2
C6C—O3C—C7C	116.2 (5)	C8C—C7C—H7CB	109.2
C6C—O3C—K2	117.0 (3)	H7CA—C7C—H7CB	107.9
C7C—O3C—K2	110.9 (3)	O4C—C8C—C7C	109.0 (4)
C1C—O4C—C8C	114.1 (3)	O4C—C8C—H8CA	109.9
C1C—O4C—K2	113.3 (2)	C7C—C8C—H8CA	109.9
C8C—O4C—K2	118.0 (2)	O4C—C8C—H8CB	109.9
C3D—O1D—C2D	115.0 (4)	C7C—C8C—H8CB	109.9
C3D—O1D—K2	109.3 (3)	H8CA—C8C—H8CB	108.3
C2D—O1D—K2	120.6 (2)	C10C—C9C—C2C	111.2 (4)
C4D—O2D—C5D	114.0 (5)	C10C—C9C—H9CA	109.4
C4D—O2D—K2	118.1 (3)	C2C—C9C—H9CA	109.4
C5D—O2D—K2	108.8 (3)	C10C—C9C—H9CB	109.4
C7D—O3D—C6D	114.2 (4)	C2C—C9C—H9CB	109.4
C7D—O3D—K2	108.7 (3)	H9CA—C9C—H9CB	108.0
C6D—O3D—K2	120.8 (3)	C9C—C10C—C11C	111.5 (4)
C8D—O4D—C1D	115.2 (3)	C9C—C10C—H10E	109.3
C8D—O4D—K2	118.0 (3)	C11C—C10C—H10E	109.3
C1D—O4D—K2	112.9 (2)	C9C—C10C—H10F	109.3
O4A—C1A—C2A	107.4 (3)	C11C—C10C—H10F	109.3
O4A—C1A—C12A	110.7 (4)	H10E—C10C—H10F	108.0
C2A—C1A—C12A	110.5 (4)	C10C—C11C—C12C	110.6 (4)
O4A—C1A—H1AA	109.4	C10C—C11C—H11E	109.5
C2A—C1A—H1AA	109.4	C12C—C11C—H11E	109.5
C12A—C1A—H1AA	109.4	C10C—C11C—H11F	109.5
O1A—C2A—C9A	106.9 (3)	C12C—C11C—H11F	109.5
O1A—C2A—C1A	113.4 (3)	H11E—C11C—H11F	108.1
C9A—C2A—C1A	112.7 (3)	C1C—C12C—C11C	110.3 (4)
O1A—C2A—H2AA	107.9	C1C—C12C—H12E	109.6
C9A—C2A—H2AA	107.9	C11C—C12C—H12E	109.6
C1A—C2A—H2AA	107.9	C1C—C12C—H12F	109.6
O1A—C3A—C4A	108.1 (4)	C11C—C12C—H12F	109.6
O1A—C3A—H3AA	110.1	H12E—C12C—H12F	108.1
C4A—C3A—H3AA	110.1	O4D—C1D—C12D	107.0 (4)
O1A—C3A—H3AB	110.1	O4D—C1D—C2D	112.5 (3)
C4A—C3A—H3AB	110.1	C12D—C1D—C2D	112.3 (4)
H3AA—C3A—H3AB	108.4	O4D—C1D—H1DA	108.3
O2A—C4A—C3A	113.3 (3)	C12D—C1D—H1DA	108.3
O2A—C4A—H4AA	108.9	C2D—C1D—H1DA	108.3
C3A—C4A—H4AA	108.9	O1D—C2D—C1D	106.5 (3)
O2A—C4A—H4AB	108.9	O1D—C2D—C9D	111.5 (4)
C3A—C4A—H4AB	108.9	C1D—C2D—C9D	109.7 (4)
H4AA—C4A—H4AB	107.7	O1D—C2D—H2DA	109.7
O2A—C5A—C6A	108.5 (4)	C1D—C2D—H2DA	109.7
O2A—C5A—H5AA	110.0	C9D—C2D—H2DA	109.7
C6A—C5A—H5AA	110.0	O1D—C3D—C4D	111.4 (4)
O2A—C5A—H5AB	110.0	O1D—C3D—H3DA	109.3
C6A—C5A—H5AB	110.0	C4D—C3D—H3DA	109.3
H5AA—C5A—H5AB	108.4	O1D—C3D—H3DB	109.3
O3A—C6A—C5A	112.8 (4)	C4D—C3D—H3DB	109.3
O3A—C6A—H6AA	109.0	H3DA—C3D—H3DB	108.0
C5A—C6A—H6AA	109.0	O2D—C4D—C3D	108.0 (5)
O3A—C6A—H6AB	109.0	O2D—C4D—H4DA	110.1
C5A—C6A—H6AB	109.0	C3D—C4D—H4DA	110.1
H6AA—C6A—H6AB	107.8	O2D—C4D—H4DB	110.1
O3A—C7A—C8A	108.7 (4)	C3D—C4D—H4DB	110.1
O3A—C7A—H7AA	109.9	H4DA—C4D—H4DB	108.4
C8A—C7A—H7AA	109.9	O2D—C5D—C6D	113.3 (4)
O3A—C7A—H7AB	109.9	O2D—C5D—H5DA	108.9
C8A—C7A—H7AB	109.9	C6D—C5D—H5DA	108.9
H7AA—C7A—H7AB	108.3	O2D—C5D—H5DB	108.9
O4A—C8A—C7A	112.6 (4)	C6D—C5D—H5DB	108.9
O4A—C8A—H8AA	109.1	H5DA—C5D—H5DB	107.7
C7A—C8A—H8AA	109.1	O3D—C6D—C5D	108.2 (5)
O4A—C8A—H8AB	109.1	O3D—C6D—H6DA	110.1
C7A—C8A—H8AB	109.1	C5D—C6D—H6DA	110.1
H8AA—C8A—H8AB	107.8	O3D—C6D—H6DB	110.1
C2A—C9A—C10A	111.4 (4)	C5D—C6D—H6DB	110.1
C2A—C9A—H9AA	109.4	H6DA—C6D—H6DB	108.4
C10A—C9A—H9AA	109.4	O3D—C7D—C8D	112.0 (4)
C2A—C9A—H9AB	109.4	O3D—C7D—H7DA	109.2
C10A—C9A—H9AB	109.4	C8D—C7D—H7DA	109.2
H9AA—C9A—H9AB	108.0	O3D—C7D—H7DB	109.2
C11A—C10A—C9A	110.5 (4)	C8D—C7D—H7DB	109.2
C11A—C10A—H10A	109.5	H7DA—C7D—H7DB	107.9
C9A—C10A—H10A	109.5	O4D—C8D—C7D	108.5 (4)
C11A—C10A—H10B	109.5	O4D—C8D—H8DA	110.0
C9A—C10A—H10B	109.5	C7D—C8D—H8DA	110.0
H10A—C10A—H10B	108.1	O4D—C8D—H8DB	110.0
C10A—C11A—C12A	111.3 (4)	C7D—C8D—H8DB	110.0
C10A—C11A—H11A	109.4	H8DA—C8D—H8DB	108.4
C12A—C11A—H11A	109.4	C10D—C9D—C2D	111.7 (5)
C10A—C11A—H11B	109.4	C10D—C9D—H9DA	109.3
C12A—C11A—H11B	109.4	C2D—C9D—H9DA	109.3
H11A—C11A—H11B	108.0	C10D—C9D—H9DB	109.3
C11A—C12A—C1A	111.7 (4)	C2D—C9D—H9DB	109.3
C11A—C12A—H12A	109.3	H9DA—C9D—H9DB	107.9
C1A—C12A—H12A	109.3	C11D—C10D—C9D	110.3 (5)
C11A—C12A—H12B	109.3	C11D—C10D—H10G	109.6
C1A—C12A—H12B	109.3	C9D—C10D—H10G	109.6
H12A—C12A—H12B	107.9	C11D—C10D—H10H	109.6
O4B—C1B—C2B	108.1 (3)	C9D—C10D—H10H	109.6
O4B—C1B—C12B	110.7 (4)	H10G—C10D—H10H	108.1
C2B—C1B—C12B	110.0 (4)	C10D—C11D—C12D	111.0 (4)
O4B—C1B—H1BA	109.3	C10D—C11D—H11G	109.4
C2B—C1B—H1BA	109.3	C12D—C11D—H11G	109.4
C12B—C1B—H1BA	109.3	C10D—C11D—H11H	109.4
O1B—C2B—C1B	112.5 (3)	C12D—C11D—H11H	109.4
O1B—C2B—C9B	106.6 (4)	H11G—C11D—H11H	108.0
C1B—C2B—C9B	112.6 (4)	C1D—C12D—C11D	111.5 (5)
O1B—C2B—H2BA	108.3	C1D—C12D—H12G	109.3
C1B—C2B—H2BA	108.3	C11D—C12D—H12G	109.3
C9B—C2B—H2BA	108.3	C1D—C12D—H12H	109.3
O1B—C3B—C4B	109.4 (4)	C11D—C12D—H12H	109.3
O1B—C3B—H3BA	109.8	H12G—C12D—H12H	108.0
O1A—C3A—C4A—O2A	63.9 (5)	O1D—K2—O2C—C4C	−160.9 (4)
O1B—C3B—C4B—O2B	63.0 (5)	O1D—K2—O2C—C5C	60.2 (4)
O1C—C3C—C4C—O2C	−62.6 (6)	O1D—K2—O2D—C5D	−140.1 (4)
O1D—C3D—C4D—O2D	−65.3 (6)	O1D—K2—O2D—C4D	−8.1 (4)
O2A—C5A—C6A—O3A	59.1 (6)	O1D—K2—O3C—C6C	−85.2 (4)
O2B—C5B—C6B—O3B	60.9 (5)	O1D—K2—O3C—C7C	138.4 (4)
O2C—C5C—C6C—O3C	−56.6 (9)	O1D—K2—O3D—C7D	−80.4 (3)
O2D—C5D—C6D—O3D	−57.4 (7)	O1D—K2—O3D—C6D	54.5 (4)
O3A—C7A—C8A—O4A	64.5 (5)	O1D—K2—O4C—C8C	−33.7 (4)
O3B—C7B—C8B—O4B	62.8 (5)	O1D—K2—O4C—C1C	−170.7 (2)
O3C—C7C—C8C—O4C	−60.4 (6)	O1D—K2—O4D—C1D	−31.0 (2)
O3D—C7D—C8D—O4D	−61.8 (6)	O1D—K2—O4D—C8D	107.4 (3)
O4A—C1A—C2A—O1A	54.1 (4)	O2A—K1—O1A—C2A	145.2 (2)
O4B—C1B—C2B—O1B	54.6 (4)	O2A—K1—O1A—C3A	11.8 (3)
O4C—C1C—C2C—O1C	−56.1 (5)	O2A—K1—O1B—C3B	43.8 (3)
O4D—C1D—C2D—O1D	−54.9 (5)	O2A—K1—O1B—C2B	178.7 (2)
O1A—C2A—C9A—C10A	−179.4 (4)	O2A—K1—O2B—C4B	−133.8 (3)
O1B—C2B—C9B—C10B	−179.3 (4)	O2A—K1—O2B—C5B	93.9 (3)
O1C—C2C—C9C—C10C	−65.4 (5)	O2A—K1—O3A—C7A	−103.9 (3)
O1D—C2D—C9D—C10D	−61.9 (6)	O2A—K1—O3A—C6A	30.8 (3)
O4A—C1A—C12A—C11A	64.8 (5)	O2A—K1—O3B—C7B	176.8 (3)
O4B—C1B—C12B—C11B	64.7 (5)	O2A—K1—O3B—C6B	−50.0 (2)
O4C—C1C—C12C—C11C	−178.6 (4)	O2A—K1—O4A—C1A	−57.3 (3)
O4D—C1D—C12D—C11D	179.4 (4)	O2A—K1—O4A—C8A	77.4 (3)
O4A—C1A—C2A—C9A	−67.5 (4)	O2A—K1—O4B—C1B	−137.1 (3)
O4B—C1B—C2B—C9B	−66.0 (4)	O2A—K1—O4B—C8B	−3.5 (3)
O4C—C1C—C2C—C9C	−178.1 (4)	O2B—K1—O1A—C2A	176.7 (2)
O4D—C1D—C2D—C9D	−175.7 (4)	O2B—K1—O1A—C3A	43.4 (3)
C10A—C11A—C12A—C1A	56.8 (6)	O2B—K1—O1B—C3B	7.9 (3)
C10B—C11B—C12B—C1B	56.4 (6)	O2B—K1—O1B—C2B	142.8 (3)
C10C—C11C—C12C—C1C	−57.8 (6)	O2B—K1—O2A—C5A	89.8 (3)
C10D—C11D—C12D—C1D	−55.6 (7)	O2B—K1—O2A—C4A	−139.2 (3)
C12A—C1A—C2A—O1A	174.9 (3)	O2B—K1—O3A—C6A	−52.0 (3)
C12A—C1A—C2A—C9A	53.3 (5)	O2B—K1—O3A—C7A	173.3 (3)
C12B—C1B—C2B—O1B	175.6 (3)	O2B—K1—O3B—C6B	30.7 (2)
C12B—C1B—C2B—C9B	55.0 (5)	O2B—K1—O3B—C7B	−102.6 (3)
C12C—C1C—C2C—C9C	−56.1 (5)	O2B—K1—O4A—C1A	−140.5 (3)
C12C—C1C—C2C—O1C	65.8 (4)	O2B—K1—O4A—C8A	−5.7 (3)
C12D—C1D—C2D—O1D	65.9 (5)	O2B—K1—O4B—C1B	−55.8 (3)
C12D—C1D—C2D—C9D	−54.9 (5)	O2B—K1—O4B—C8B	77.8 (3)
C1A—C2A—C9A—C10A	−54.2 (5)	O2C—K2—O1C—C3C	−27.5 (3)
C1A—O4A—C8A—C7A	83.4 (5)	O2C—K2—O1C—C2C	105.5 (3)
C1B—C2B—C9B—C10B	−55.4 (5)	O2C—K2—O1D—C2D	−160.9 (3)
C1B—O4B—C8B—C7B	82.7 (5)	O2C—K2—O1D—C3D	62.4 (4)
C1C—C2C—C9C—C10C	53.8 (5)	O2C—K2—O2D—C5D	130.0 (3)
C1C—O4C—C8C—C7C	169.4 (4)	O2C—K2—O2D—C4D	−98.0 (4)
C1D—C2D—C9D—C10D	55.8 (6)	O2C—K2—O3C—C6C	3.0 (4)
C1D—O4D—C8D—C7D	169.8 (4)	O2C—K2—O3C—C7C	−133.4 (4)
C2A—C1A—C12A—C11A	−54.0 (5)	O2C—K2—O3D—C6D	−35.2 (4)
C2A—C9A—C10A—C11A	55.4 (6)	O2C—K2—O3D—C7D	−170.1 (3)
C2A—O1A—C3A—C4A	−171.8 (3)	O2C—K2—O4C—C8C	52.6 (3)
C2B—C1B—C12B—C11B	−54.8 (5)	O2C—K2—O4C—C1C	−84.4 (3)
C2B—C9B—C10B—C11B	55.5 (6)	O2C—K2—O4D—C8D	136.8 (3)
C2B—O1B—C3B—C4B	−171.5 (4)	O2C—K2—O4D—C1D	−1.7 (3)
C2C—C1C—C12C—C11C	57.8 (5)	O2D—K2—O1C—C3C	55.9 (3)
C2C—C9C—C10C—C11C	−54.7 (6)	O2D—K2—O1C—C2C	−171.0 (3)
C2C—O1C—C3C—C4C	−78.4 (5)	O2D—K2—O1D—C3D	−24.8 (4)
C2D—C1D—C12D—C11D	55.5 (5)	O2D—K2—O1D—C2D	111.8 (3)
C2D—C9D—C10D—C11D	−56.9 (6)	O2D—K2—O2C—C5C	120.5 (4)
C2D—O1D—C3D—C4D	−82.1 (6)	O2D—K2—O2C—C4C	−100.7 (4)
C3A—O1A—C2A—C9A	−159.6 (3)	O2D—K2—O3C—C6C	−43.1 (5)
C3A—O1A—C2A—C1A	75.6 (4)	O2D—K2—O3C—C7C	−179.5 (3)
C3B—O1B—C2B—C1B	77.2 (4)	O2D—K2—O3D—C7D	−134.3 (3)
C3B—O1B—C2B—C9B	−158.8 (4)	O2D—K2—O3D—C6D	0.5 (4)
C3C—O1C—C2C—C9C	−79.4 (5)	O2D—K2—O4C—C8C	134.9 (3)
C3C—O1C—C2C—C1C	159.2 (4)	O2D—K2—O4C—C1C	−2.1 (4)
C3D—O1D—C2D—C1D	158.6 (4)	O2D—K2—O4D—C8D	52.6 (3)
C3D—O1D—C2D—C9D	−81.8 (5)	O2D—K2—O4D—C1D	−85.8 (2)
C4A—O2A—C5A—C6A	−155.2 (4)	O3A—K1—O1A—C3A	−43.9 (3)
C4B—O2B—C5B—C6B	−156.5 (4)	O3A—K1—O1A—C2A	89.4 (2)
C4C—O2C—C5C—C6C	−80.5 (8)	O3A—K1—O1B—C2B	−132.2 (3)
C4D—O2D—C5D—C6D	−75.9 (6)	O3A—K1—O1B—C3B	92.8 (3)
C5A—O2A—C4A—C3A	80.3 (5)	O3A—K1—O2A—C4A	129.7 (3)
C5B—O2B—C4B—C3B	78.9 (5)	O3A—K1—O2A—C5A	−1.3 (3)
C5C—O2C—C4C—C3C	167.7 (5)	O3A—K1—O2B—C4B	−72.6 (3)
C5D—O2D—C4D—C3D	168.1 (4)	O3A—K1—O2B—C5B	155.1 (3)
C6A—O3A—C7A—C8A	−170.5 (4)	O3A—K1—O3B—C7B	−142.9 (3)
C6B—O3B—C7B—C8B	−168.3 (4)	O3A—K1—O3B—C6B	−9.7 (3)
C6C—O3C—C7C—C8C	−80.1 (6)	O3A—K1—O4A—C1A	−111.6 (3)
C6D—O3D—C7D—C8D	−80.3 (6)	O3A—K1—O4A—C8A	23.1 (3)
C7A—O3A—C6A—C5A	73.3 (5)	O3A—K1—O4B—C1B	35.2 (3)
C7B—O3B—C6B—C5B	73.7 (5)	O3A—K1—O4B—C8B	168.8 (3)
C7C—O3C—C6C—C5C	157.8 (6)	O3B—K1—O1A—C3A	99.2 (3)
C7D—O3D—C6D—C5D	159.2 (5)	O3B—K1—O1A—C2A	−127.4 (2)
C8A—O4A—C1A—C12A	85.7 (4)	O3B—K1—O1B—C3B	−49.8 (3)
C8A—O4A—C1A—C2A	−153.7 (3)	O3B—K1—O1B—C2B	85.2 (3)
C8B—O4B—C1B—C12B	84.0 (4)	O3B—K1—O2A—C5A	151.8 (3)
C8B—O4B—C1B—C2B	−155.5 (3)	O3B—K1—O2A—C4A	−77.2 (3)
C8C—O4C—C1C—C12C	154.7 (4)	O3B—K1—O2B—C4B	130.8 (3)
C8C—O4C—C1C—C2C	−81.9 (4)	O3B—K1—O2B—C5B	−1.5 (3)
C8D—O4D—C1D—C12D	157.4 (4)	O3B—K1—O3A—C6A	−16.9 (3)
C8D—O4D—C1D—C2D	−78.8 (5)	O3B—K1—O3A—C7A	−151.6 (3)
C9A—C10A—C11A—C12A	−56.6 (6)	O3B—K1—O4A—C8A	178.3 (3)
C9B—C10B—C11B—C12B	−56.6 (6)	O3B—K1—O4A—C1A	43.5 (3)
C9C—C10C—C11C—C12C	56.3 (6)	O3B—K1—O4B—C1B	−111.6 (3)
C9D—C10D—C11D—C12D	56.1 (7)	O3B—K1—O4B—C8B	22.0 (2)
K1—O1A—C2A—C9A	65.7 (3)	O3C—K2—O1C—C3C	−82.6 (3)
K1—O1A—C2A—C1A	−59.1 (3)	O3C—K2—O1C—C2C	50.5 (3)
K1—O1A—C3A—C4A	−40.7 (4)	O3C—K2—O1D—C3D	123.9 (4)
K1—O1B—C2B—C1B	−58.4 (4)	O3C—K2—O1D—C2D	−99.4 (3)
K1—O1B—C2B—C9B	65.6 (4)	O3C—K2—O2C—C4C	108.3 (4)
K1—O1B—C3B—C4B	−37.2 (4)	O3C—K2—O2C—C5C	−30.5 (4)
K1—O2A—C4A—C3A	−52.2 (4)	O3C—K2—O2D—C5D	169.3 (3)
K1—O2A—C5A—C6A	−26.2 (5)	O3C—K2—O2D—C4D	−58.7 (5)
K1—O2B—C4B—C3B	−54.5 (4)	O3C—K2—O3D—C6D	148.4 (4)
K1—O2B—C5B—C6B	−26.5 (4)	O3C—K2—O3D—C7D	13.5 (5)
K1—O3A—C6A—C5A	−61.7 (5)	O3C—K2—O4C—C1C	−141.5 (3)
K1—O3A—C7A—C8A	−38.1 (4)	O3C—K2—O4C—C8C	−4.4 (3)
K1—O3B—C6B—C5B	−62.3 (4)	O3C—K2—O4D—C1D	52.8 (3)
K1—O3B—C7B—C8B	−38.0 (5)	O3C—K2—O4D—C8D	−168.7 (3)
K1—O4A—C1A—C2A	−21.9 (4)	O3D—K2—O1C—C2C	−110.0 (3)
K1—O4A—C1A—C12A	−142.6 (3)	O3D—K2—O1C—C3C	116.9 (3)
K1—O4A—C8A—C7A	−54.8 (4)	O3D—K2—O1D—C2D	57.7 (3)
K1—O4B—C1B—C12B	−145.7 (3)	O3D—K2—O1D—C3D	−79.0 (4)
K1—O4B—C1B—C2B	−25.2 (4)	O3D—K2—O2C—C4C	−70.0 (4)
K1—O4B—C8B—C7B	−53.4 (4)	O3D—K2—O2C—C5C	151.1 (4)
K2—O1C—C2C—C1C	29.3 (4)	O3D—K2—O2D—C4D	103.4 (4)
K2—O1C—C2C—C9C	150.7 (3)	O3D—K2—O2D—C5D	−28.6 (3)
K2—O1C—C3C—C4C	58.3 (5)	O3D—K2—O3C—C6C	−179.6 (4)
K2—O1D—C2D—C9D	143.8 (3)	O3D—K2—O3C—C7C	44.0 (5)
K2—O1D—C2D—C1D	24.2 (5)	O3D—K2—O4C—C8C	−161.5 (3)
K2—O1D—C3D—C4D	57.3 (6)	O3D—K2—O4C—C1C	61.5 (3)
K2—O2C—C4C—C3C	32.0 (6)	O3D—K2—O4D—C1D	−142.2 (3)
K2—O2C—C5C—C6C	59.2 (7)	O3D—K2—O4D—C8D	−3.8 (3)
K2—O2D—C4D—C3D	38.4 (6)	O4A—K1—O1A—C2A	30.8 (2)
K2—O2D—C5D—C6D	58.2 (6)	O4A—K1—O1A—C3A	−102.5 (3)
K2—O3C—C6C—C5C	23.6 (7)	O4A—K1—O1B—C2B	−68.4 (3)
K2—O3C—C7C—C8C	56.7 (6)	O4A—K1—O1B—C3B	156.6 (3)
K2—O3D—C6D—C5D	26.5 (6)	O4A—K1—O2A—C5A	−57.6 (3)
K2—O3D—C7D—C8D	57.9 (5)	O4A—K1—O2A—C4A	73.4 (3)
K2—O4C—C1C—C12C	−66.5 (3)	O4A—K1—O2B—C4B	−47.0 (3)
K2—O4C—C1C—C2C	56.9 (4)	O4A—K1—O2B—C5B	−179.3 (3)
K2—O4C—C8C—C7C	32.7 (5)	O4A—K1—O3A—C6A	143.1 (3)
K2—O4D—C1D—C12D	−62.9 (3)	O4A—K1—O3A—C7A	8.4 (3)
K2—O4D—C1D—C2D	60.9 (4)	O4A—K1—O3B—C6B	−151.8 (2)
K2—O4D—C8D—C7D	32.3 (5)	O4A—K1—O3B—C7B	75.0 (3)
O1A—K1—O1B—C2B	−29.3 (4)	O4A—K1—O4B—C1B	96.4 (3)
O1A—K1—O1B—C3B	−164.2 (3)	O4A—K1—O4B—C8B	−130.0 (3)
O1A—K1—O2A—C4A	20.5 (3)	O4B—K1—O1A—C2A	−64.9 (2)
O1A—K1—O2A—C5A	−110.5 (3)	O4B—K1—O1A—C3A	161.8 (3)
O1A—K1—O2B—C5B	66.3 (3)	O4B—K1—O1B—C3B	−105.3 (3)
O1A—K1—O2B—C4B	−161.4 (2)	O4B—K1—O1B—C2B	29.6 (2)
O1A—K1—O3A—C6A	86.9 (3)	O4B—K1—O2A—C4A	−54.9 (3)
O1A—K1—O3A—C7A	−47.8 (3)	O4B—K1—O2A—C5A	174.1 (3)
O1A—K1—O3B—C7B	115.3 (3)	O4B—K1—O2B—C4B	75.6 (3)
O1A—K1—O3B—C6B	−111.4 (2)	O4B—K1—O2B—C5B	−56.7 (3)
O1A—K1—O4A—C8A	130.9 (3)	O4B—K1—O3A—C6A	−144.9 (3)
O1A—K1—O4A—C1A	−3.8 (2)	O4B—K1—O3A—C7A	80.4 (3)
O1A—K1—O4B—C8B	−66.8 (3)	O4B—K1—O3B—C6B	142.3 (3)
O1A—K1—O4B—C1B	159.6 (3)	O4B—K1—O3B—C7B	9.0 (3)
O1B—K1—O1A—C2A	−14.0 (4)	O4B—K1—O4A—C8A	−126.0 (3)
O1B—K1—O1A—C3A	−147.3 (3)	O4B—K1—O4A—C1A	99.3 (3)
O1B—K1—O2A—C4A	−170.9 (2)	O4C—K2—O1C—C3C	−135.8 (3)
O1B—K1—O2A—C5A	58.1 (3)	O4C—K2—O1C—C2C	−2.7 (3)
O1B—K1—O2B—C4B	23.0 (3)	O4C—K2—O1D—C3D	149.1 (4)
O1B—K1—O2B—C5B	−109.3 (3)	O4C—K2—O1D—C2D	−74.2 (4)
O1B—K1—O3A—C7A	111.1 (3)	O4C—K2—O2C—C4C	51.9 (4)
O1B—K1—O3A—C6A	−114.2 (3)	O4C—K2—O2C—C5C	−86.9 (4)
O1B—K1—O3B—C6B	88.4 (2)	O4C—K2—O2D—C4D	179.0 (4)
O1B—K1—O3B—C7B	−44.8 (3)	O4C—K2—O2D—C5D	47.0 (4)
O1B—K1—O4A—C1A	160.7 (3)	O4C—K2—O3C—C6C	110.2 (4)
O1B—K1—O4A—C8A	−64.6 (3)	O4C—K2—O3C—C7C	−26.2 (3)
O1B—K1—O4B—C8B	132.6 (3)	O4C—K2—O3D—C7D	74.1 (3)
O1B—K1—O4B—C1B	−1.0 (2)	O4C—K2—O3D—C6D	−151.0 (4)
O1C—K2—O1D—C3D	29.3 (4)	O4C—K2—O4D—C1D	115.1 (2)
O1C—K2—O1D—C2D	165.9 (3)	O4C—K2—O4D—C8D	−106.5 (3)
O1C—K2—O2C—C4C	−2.9 (4)	O4D—K2—O1C—C3C	156.5 (3)
O1C—K2—O2C—C5C	−141.7 (4)	O4D—K2—O1C—C2C	−70.4 (4)
O1C—K2—O2D—C5D	69.1 (3)	O4D—K2—O1D—C3D	−134.4 (4)
O1C—K2—O2D—C4D	−158.9 (4)	O4D—K2—O1D—C2D	2.2 (3)
O1C—K2—O3C—C7C	−78.4 (4)	O4D—K2—O2C—C5C	35.4 (4)
O1C—K2—O3C—C6C	58.0 (4)	O4D—K2—O2C—C4C	174.2 (4)
O1C—K2—O3D—C6D	−90.3 (4)	O4D—K2—O2D—C4D	45.8 (4)
O1C—K2—O3D—C7D	134.8 (3)	O4D—K2—O2D—C5D	−86.2 (3)
O1C—K2—O4C—C8C	109.1 (3)	O4D—K2—O3C—C6C	−143.7 (4)
O1C—K2—O4C—C1C	−27.9 (2)	O4D—K2—O3C—C7C	79.9 (4)
O1C—K2—O4D—C8D	−49.2 (4)	O4D—K2—O3D—C6D	107.6 (4)
O1C—K2—O4D—C1D	172.4 (2)	O4D—K2—O3D—C7D	−27.3 (3)
O1D—K2—O1C—C2C	144.1 (3)	O4D—K2—O4C—C8C	−95.4 (3)
O1D—K2—O1C—C3C	11.0 (4)	O4D—K2—O4C—C1C	127.6 (3)