Metal distribution and disorder in the crystal structure of [NH₂Et₂][Cr₇MF₈(^tBuCO₂)₁₆] wheel molecules for M = Mn, Fe, Co, Ni, Cu, Zn and Cd

The homometallic wheel compound [Cr₈F₈(O₂CCMe₃)₁₆] formed with fluorine and pivalic acid ligands can be modified by introducing in the synthesis process a divalent cation M capable of octahedral coordination instead of one of the trivalent Cr centres in the ring. Heterometallic mono-anionic species [Cr₇MF₈(O₂CCMe₃)₁₆]⁻ can form diethylammonium salts and be crystallized from ethylacetate solution as compounds with the general formula [NH₂Et₂][Cr₇MF₈(^tBuCO₂)₁₆][C₄H₈O₂]_0.5 for M = Mn, Fe, Co, Ni, Cu, Zn and Cd. Their structures are isomorphous, belonging to the space group P2₁/c. The study has determined the degree of order for the individual M heterometal over the possible metal positions of the ring in the crystal structure by modelling based on X-ray diffraction data. The model took into account disorder in tert-butyl groups of the pivalate ligands and in the position and orientation of the ethylacetate solvent molecule. The heterometal turned out to be partly ordered in the crystal structure.

S1. Experimental

S1.1. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1.

S2. Results and discussion

Computing details

For all compounds, program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013).

Figures

(cr7mn_single)

Crystal data

C85.39H157.50Cr7.01F8MnNO33.50	Z = 4
Mr = 2307.09	F(000) = 4839
Monoclinic, P21/c	Dx = 1.287 Mg m^−3
a = 24.9224 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.5198 (7) Å	µ = 0.80 mm^−1
c = 30.8326 (12) Å	T = 273 K
β = 110.356 (2)°	0.46 × 0.37 × 0.24 mm
V = 11901.4 (8) Å^3

Data collection

Bruker APEX2 diffractometer	θmax = 25.4°, θmin = 3.5°
21721 independent reflections	h = ?→?
16355 reflections with I > 2σ(I)	k = ?→?
Rint = 0.067	l = ?→?

Refinement

Refinement on F^2	207 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.073	H-atom parameters constrained
wR(F^2) = 0.195	w = 1/[σ^2(Fo^2) + (0.0562P)^2 + 67.9675P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.003
21721 reflections	Δρmax = 1.67 e Å^−3
1294 parameters	Δρmin = −1.02 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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cr1	0.16936 (4)	0.29713 (5)	0.80733 (3)	0.0370 (4)	0.54 (7)
Mn1	0.16936 (4)	0.29713 (5)	0.80733 (3)	0.0370 (4)	0.46 (7)
Cr2	0.27000 (3)	0.35096 (5)	0.76121 (3)	0.0316 (3)	0.83 (7)
Mn2	0.27000 (3)	0.35096 (5)	0.76121 (3)	0.0316 (3)	0.17 (7)
Cr3	0.34036 (4)	0.52363 (5)	0.75599 (3)	0.0402 (2)
Cr4	0.37952 (4)	0.68525 (5)	0.82817 (3)	0.0386 (2)
Cr5	0.32824 (4)	0.77567 (5)	0.90515 (3)	0.0424 (4)	0.97 (7)
Mn5	0.32824 (4)	0.77567 (5)	0.90515 (3)	0.0424 (4)	0.03 (7)
Cr6	0.25414 (4)	0.70268 (5)	0.97180 (3)	0.0475 (4)	0.67 (8)
Mn6	0.25414 (4)	0.70268 (5)	0.97180 (3)	0.0475 (4)	0.33 (8)
Cr7	0.15994 (4)	0.54693 (6)	0.95774 (3)	0.0398 (2)
Cr8	0.14568 (4)	0.36468 (5)	0.90381 (3)	0.0358 (2)
F1	0.24123 (11)	0.35274 (17)	0.81097 (9)	0.0334 (6)
F2	0.27774 (12)	0.46684 (17)	0.76559 (9)	0.0361 (6)
F3	0.35374 (12)	0.57513 (17)	0.81507 (9)	0.0375 (7)
F4	0.31918 (12)	0.70336 (18)	0.85226 (10)	0.0409 (7)
F5	0.30200 (13)	0.68559 (17)	0.93330 (10)	0.0422 (7)
F6	0.20179 (12)	0.62036 (17)	0.93264 (10)	0.0386 (7)
F7	0.18985 (12)	0.46059 (17)	0.92924 (10)	0.0369 (6)
F8	0.15973 (12)	0.38555 (17)	0.84699 (9)	0.0361 (6)
O10	0.12928 (15)	0.3607 (2)	0.75052 (13)	0.0419 (9)
O11	0.18273 (16)	0.2073 (2)	0.76873 (13)	0.0427 (9)
O12	0.26447 (15)	0.2343 (2)	0.75715 (12)	0.0388 (8)
O13	0.19372 (14)	0.3640 (2)	0.71463 (11)	0.0353 (8)
O20	0.29906 (15)	0.3464 (2)	0.71009 (12)	0.0387 (8)
O21	0.32459 (19)	0.4703 (3)	0.69638 (13)	0.0531 (11)
O22	0.34699 (14)	0.3394 (2)	0.80688 (12)	0.0384 (8)
O23	0.39503 (15)	0.4392 (2)	0.78850 (12)	0.0410 (9)
O30	0.40491 (18)	0.5784 (3)	0.74646 (13)	0.0534 (11)
O31	0.44182 (17)	0.6650 (3)	0.80505 (14)	0.0505 (10)
O32	0.28749 (19)	0.6104 (3)	0.72574 (13)	0.0555 (11)
O33	0.32793 (18)	0.7201 (2)	0.76716 (13)	0.0500 (10)
O40	0.43067 (15)	0.6522 (2)	0.88885 (13)	0.0419 (9)
O41	0.40956 (15)	0.7405 (2)	0.93564 (13)	0.0439 (9)
O42	0.40801 (17)	0.7957 (2)	0.84048 (14)	0.0486 (10)
O43	0.35566 (17)	0.8632 (2)	0.87470 (17)	0.0571 (11)
O50	0.24847 (19)	0.8110 (2)	0.87418 (16)	0.0563 (11)
O51	0.20896 (18)	0.7865 (2)	0.92816 (16)	0.0538 (11)
O52	0.33946 (18)	0.8468 (3)	0.95910 (18)	0.0618 (12)
O53	0.3086 (3)	0.7811 (3)	1.00956 (17)	0.0758 (15)
O60	0.20312 (17)	0.7218 (3)	1.00807 (16)	0.0575 (12)
O61	0.12927 (17)	0.6368 (3)	0.98284 (14)	0.0562 (11)
O62	0.29588 (17)	0.6147 (3)	1.01413 (14)	0.0557 (11)
O63	0.22578 (16)	0.5314 (3)	1.01519 (13)	0.0477 (10)
O70	0.09300 (16)	0.5574 (2)	0.89989 (13)	0.0443 (9)
O71	0.07483 (15)	0.4277 (2)	0.87912 (13)	0.0413 (9)
O72	0.11890 (17)	0.4706 (3)	0.98396 (13)	0.0526 (11)
O73	0.13333 (18)	0.3455 (3)	0.96176 (14)	0.0515 (10)
O80	0.09889 (16)	0.2691 (2)	0.87865 (12)	0.0416 (9)
O81	0.09622 (19)	0.2503 (2)	0.80586 (13)	0.0529 (11)
O82	0.21551 (16)	0.2987 (2)	0.92682 (12)	0.0422 (9)
O83	0.21352 (16)	0.2322 (2)	0.86319 (11)	0.0390 (8)
C10	0.2245 (2)	0.1884 (3)	0.75639 (17)	0.0362 (11)
C11	0.2254 (3)	0.1080 (4)	0.7339 (2)	0.0608 (12)*	0.637 (6)
C12	0.1847 (3)	0.1127 (6)	0.6842 (2)	0.0608 (12)*	0.637 (6)
H12A	0.1958	0.1565	0.6687	0.091*	0.319 (3)
H12B	0.1465	0.1217	0.6838	0.091*	0.319 (3)
H12C	0.1860	0.0628	0.6687	0.091*	0.319 (3)
H12D	0.1564	0.0708	0.6787	0.091*	0.319 (3)
H12E	0.2058	0.1056	0.6637	0.091*	0.319 (3)
H12F	0.1662	0.1645	0.6788	0.091*	0.319 (3)
C13	0.2044 (4)	0.0450 (6)	0.7600 (3)	0.0608 (12)*	0.637 (6)
H13A	0.1659	0.0574	0.7575	0.091*	0.319 (3)
H13B	0.2286	0.0453	0.7920	0.091*	0.319 (3)
H13C	0.2056	−0.0075	0.7470	0.091*	0.319 (3)
H13D	0.2342	0.0061	0.7735	0.091*	0.319 (3)
H13E	0.1714	0.0182	0.7390	0.091*	0.319 (3)
H13F	0.1945	0.0709	0.7840	0.091*	0.319 (3)
C14	0.2848 (3)	0.0859 (7)	0.7347 (3)	0.0608 (12)*	0.637 (6)
H14A	0.2981	0.1264	0.7185	0.091*	0.319 (3)
H14B	0.2835	0.0344	0.7200	0.091*	0.319 (3)
H14C	0.3105	0.0828	0.7662	0.091*	0.319 (3)
H14D	0.2967	0.0360	0.7513	0.091*	0.319 (3)
H14E	0.3112	0.1281	0.7498	0.091*	0.319 (3)
H14F	0.2842	0.0796	0.7036	0.091*	0.319 (3)
C11A	0.2290 (5)	0.0971 (7)	0.7472 (4)	0.0608 (12)*	0.363 (6)
C12A	0.1696 (4)	0.0618 (11)	0.7242 (5)	0.0608 (12)*	0.363 (6)
H12G	0.1474	0.0700	0.7438	0.091*	0.181 (3)
H12H	0.1726	0.0048	0.7192	0.091*	0.181 (3)
H12I	0.1512	0.0881	0.6950	0.091*	0.181 (3)
H12J	0.1668	0.0386	0.6949	0.091*	0.181 (3)
H12K	0.1415	0.1038	0.7195	0.091*	0.181 (3)
H12L	0.1630	0.0205	0.7437	0.091*	0.181 (3)
C13A	0.2585 (6)	0.0541 (11)	0.7929 (4)	0.0608 (12)*	0.363 (6)
H13G	0.2361	0.0605	0.8125	0.091*	0.181 (3)
H13H	0.2958	0.0770	0.8077	0.091*	0.181 (3)
H13I	0.2621	−0.0025	0.7873	0.091*	0.181 (3)
H13J	0.2932	0.0295	0.7925	0.091*	0.181 (3)
H13K	0.2336	0.0130	0.7973	0.091*	0.181 (3)
H13L	0.2672	0.0925	0.8177	0.091*	0.181 (3)
C14A	0.2638 (6)	0.0858 (12)	0.7159 (5)	0.0608 (12)*	0.363 (6)
H14G	0.2451	0.1128	0.6870	0.091*	0.181 (3)
H14H	0.2671	0.0291	0.7104	0.091*	0.181 (3)
H14I	0.3013	0.1084	0.7305	0.091*	0.181 (3)
H14J	0.2972	0.0541	0.7316	0.091*	0.181 (3)
H14K	0.2753	0.1378	0.7082	0.091*	0.181 (3)
H14L	0.2410	0.0585	0.6881	0.091*	0.181 (3)
C15	0.1440 (2)	0.3725 (3)	0.71568 (19)	0.0376 (12)
C16	0.0983 (2)	0.4005 (4)	0.67139 (19)	0.045 (3)	0.854 (11)
C17	0.0389 (2)	0.3952 (5)	0.6744 (3)	0.082 (3)	0.854 (11)
H17A	0.0110	0.4105	0.6452	0.123*	0.427 (5)
H17B	0.0365	0.4309	0.6982	0.123*	0.427 (5)
H17C	0.0318	0.3406	0.6817	0.123*	0.427 (5)
H17D	0.0419	0.3775	0.7048	0.123*	0.427 (5)
H17E	0.0164	0.3571	0.6519	0.123*	0.427 (5)
H17F	0.0211	0.4474	0.6684	0.123*	0.427 (5)
C18	0.1014 (3)	0.3477 (5)	0.6321 (2)	0.085 (4)	0.854 (11)
H18A	0.0712	0.3625	0.6040	0.127*	0.427 (5)
H18B	0.0971	0.2919	0.6390	0.127*	0.427 (5)
H18C	0.1377	0.3552	0.6283	0.127*	0.427 (5)
H18D	0.1328	0.3106	0.6436	0.127*	0.427 (5)
H18E	0.1069	0.3811	0.6085	0.127*	0.427 (5)
H18F	0.0663	0.3179	0.6192	0.127*	0.427 (5)
C19	0.1115 (3)	0.4876 (4)	0.6631 (3)	0.101 (4)	0.854 (11)
H19A	0.0829	0.5071	0.6353	0.152*	0.427 (5)
H19B	0.1484	0.4903	0.6599	0.152*	0.427 (5)
H19C	0.1114	0.5204	0.6888	0.152*	0.427 (5)
H19D	0.1456	0.5047	0.6874	0.152*	0.427 (5)
H19E	0.0801	0.5215	0.6627	0.152*	0.427 (5)
H19F	0.1171	0.4915	0.6339	0.152*	0.427 (5)
C16A	0.0990 (11)	0.3875 (16)	0.6701 (8)	0.06 (3)*	0.146 (11)
C17A	0.0660 (16)	0.3099 (15)	0.6524 (14)	0.052 (12)*	0.146 (11)
H17G	0.0444	0.2957	0.6717	0.078*	0.073 (5)
H17H	0.0924	0.2671	0.6531	0.078*	0.073 (5)
H17I	0.0404	0.3178	0.6212	0.078*	0.073 (5)
H17J	0.0737	0.2914	0.6256	0.078*	0.073 (5)
H17K	0.0258	0.3199	0.6443	0.078*	0.073 (5)
H17L	0.0777	0.2693	0.6761	0.078*	0.073 (5)
C18A	0.1237 (14)	0.419 (2)	0.6347 (12)	0.056 (12)*	0.146 (11)
H18G	0.1458	0.3770	0.6274	0.083*	0.073 (5)
H18H	0.1478	0.4647	0.6472	0.083*	0.073 (5)
H18I	0.0930	0.4348	0.6072	0.083*	0.073 (5)
H18J	0.1119	0.4740	0.6272	0.083*	0.073 (5)
H18K	0.1099	0.3863	0.6073	0.083*	0.073 (5)
H18L	0.1647	0.4162	0.6473	0.083*	0.073 (5)
C19A	0.0590 (17)	0.4505 (19)	0.6780 (14)	0.066 (14)*	0.146 (11)
H19G	0.0436	0.4308	0.7005	0.098*	0.073 (5)
H19H	0.0283	0.4609	0.6494	0.098*	0.073 (5)
H19I	0.0797	0.4997	0.6890	0.098*	0.073 (5)
H19J	0.0575	0.4968	0.6588	0.098*	0.073 (5)
H19K	0.0728	0.4667	0.7099	0.098*	0.073 (5)
H19L	0.0213	0.4279	0.6703	0.098*	0.073 (5)
C20	0.3120 (2)	0.3973 (4)	0.68541 (19)	0.0451 (13)
C21	0.3122 (2)	0.3704 (3)	0.63857 (16)	0.0573 (17)
C22	0.2989 (3)	0.2809 (3)	0.6310 (2)	0.106 (4)
H22A	0.2994	0.2654	0.6011	0.158*	0.5
H22B	0.2617	0.2703	0.6326	0.158*	0.5
H22C	0.3272	0.2503	0.6545	0.158*	0.5
H22D	0.2928	0.2586	0.6577	0.158*	0.5
H22E	0.3304	0.2537	0.6262	0.158*	0.5
H22F	0.2650	0.2736	0.6043	0.158*	0.5
C23	0.2670 (2)	0.4193 (4)	0.6022 (2)	0.089 (3)
H23A	0.2662	0.4036	0.5720	0.133*	0.5
H23B	0.2761	0.4759	0.6069	0.133*	0.5
H23C	0.2303	0.4095	0.6048	0.133*	0.5
H23D	0.2489	0.4557	0.6171	0.133*	0.5
H23E	0.2389	0.3834	0.5822	0.133*	0.5
H23F	0.2847	0.4498	0.5843	0.133*	0.5
C24	0.37065 (19)	0.3879 (4)	0.6359 (2)	0.0629 (18)
H24A	0.3714	0.3710	0.6063	0.094*	0.5
H24B	0.3993	0.3588	0.6599	0.094*	0.5
H24C	0.3783	0.4449	0.6397	0.094*	0.5
H24D	0.3946	0.4121	0.6643	0.094*	0.5
H24E	0.3667	0.4243	0.6107	0.094*	0.5
H24F	0.3877	0.3382	0.6309	0.094*	0.5
C25	0.3919 (2)	0.3786 (3)	0.81122 (18)	0.0386 (12)
C26	0.44742 (18)	0.3495 (3)	0.84768 (16)	0.0537 (16)
C27	0.4956 (3)	0.3506 (4)	0.8282 (2)	0.079 (2)
H27A	0.5279	0.3216	0.8487	0.118*
H27B	0.5064	0.4055	0.8254	0.118*
H27C	0.4830	0.3252	0.7983	0.118*
C28	0.4604 (3)	0.4089 (4)	0.8875 (2)	0.105 (4)
H28A	0.4350	0.3991	0.9043	0.157*
H28B	0.4550	0.4631	0.8756	0.157*
H28C	0.4993	0.4020	0.9077	0.157*
C29	0.4407 (3)	0.2649 (3)	0.8640 (2)	0.069 (2)
H29A	0.4777	0.2435	0.8817	0.103*
H29B	0.4230	0.2307	0.8377	0.103*
H29C	0.4173	0.2668	0.8830	0.103*
C30	0.4443 (3)	0.6251 (4)	0.77114 (19)	0.0490 (14)
C31	0.4979 (2)	0.6313 (3)	0.75956 (15)	0.0599 (17)
C32	0.4833 (3)	0.6283 (4)	0.70760 (14)	0.0596 (17)
H32A	0.4605	0.6746	0.6937	0.089*
H32B	0.4622	0.5797	0.6956	0.089*
H32C	0.5179	0.6285	0.7006	0.089*
C33	0.5348 (3)	0.5592 (5)	0.7819 (2)	0.123 (5)
H33A	0.5745	0.5742	0.7914	0.185*
H33B	0.5274	0.5156	0.7601	0.185*
H33C	0.5260	0.5423	0.8084	0.185*
C34	0.5294 (4)	0.7092 (4)	0.7787 (2)	0.122 (5)
H34A	0.5672	0.7071	0.7771	0.183*
H34B	0.5321	0.7156	0.8103	0.183*
H34C	0.5089	0.7542	0.7608	0.183*
C35	0.2911 (3)	0.6848 (4)	0.7335 (2)	0.0564 (17)
C36	0.2517 (3)	0.7376 (4)	0.6965 (2)	0.050 (2)*	0.769 (11)
C37	0.2713 (3)	0.7412 (6)	0.6551 (3)	0.083 (4)	0.769 (11)
H37A	0.2457	0.7749	0.6316	0.125*	0.385 (5)
H37B	0.2714	0.6876	0.6431	0.125*	0.385 (5)
H37C	0.3093	0.7633	0.6645	0.125*	0.385 (5)
H37D	0.3052	0.7090	0.6612	0.125*	0.385 (5)
H37E	0.2795	0.7963	0.6497	0.125*	0.385 (5)
H37F	0.2416	0.7206	0.6283	0.125*	0.385 (5)
C38	0.2508 (5)	0.8224 (4)	0.7152 (3)	0.116 (6)	0.769 (11)
H38A	0.2268	0.8565	0.6910	0.175*	0.385 (5)
H38B	0.2890	0.8439	0.7263	0.175*	0.385 (5)
H38C	0.2362	0.8205	0.7401	0.175*	0.385 (5)
H38D	0.2745	0.8241	0.7473	0.175*	0.385 (5)
H38E	0.2123	0.8367	0.7120	0.175*	0.385 (5)
H38F	0.2652	0.8601	0.6981	0.175*	0.385 (5)
C39	0.1922 (3)	0.7011 (6)	0.6820 (3)	0.074 (4)	0.769 (11)
H39A	0.1665	0.7325	0.6572	0.111*	0.385 (5)
H39B	0.1791	0.7012	0.7078	0.111*	0.385 (5)
H39C	0.1934	0.6465	0.6717	0.111*	0.385 (5)
H39D	0.1928	0.6543	0.7006	0.111*	0.385 (5)
H39E	0.1802	0.6856	0.6500	0.111*	0.385 (5)
H39F	0.1660	0.7403	0.6861	0.111*	0.385 (5)
C36A	0.2316 (9)	0.7447 (11)	0.7082 (7)	0.050 (2)*	0.231 (11)
C37A	0.2536 (13)	0.8001 (18)	0.6789 (10)	0.083 (8)*	0.231 (11)
H37G	0.2699	0.7682	0.6605	0.124*	0.115 (5)
H37H	0.2823	0.8355	0.6986	0.124*	0.115 (5)
H37I	0.2225	0.8318	0.6589	0.124*	0.115 (5)
H37J	0.2466	0.8554	0.6848	0.124*	0.115 (5)
H37K	0.2341	0.7881	0.6467	0.124*	0.115 (5)
H37L	0.2939	0.7918	0.6865	0.124*	0.115 (5)
C38A	0.2130 (14)	0.7951 (18)	0.7417 (9)	0.083 (8)*	0.231 (11)
H38G	0.2452	0.8249	0.7617	0.124*	0.115 (5)
H38H	0.1985	0.7601	0.7599	0.124*	0.115 (5)
H38I	0.1836	0.8322	0.7247	0.124*	0.115 (5)
H38J	0.1730	0.7865	0.7358	0.124*	0.115 (5)
H38K	0.2197	0.8513	0.7376	0.124*	0.115 (5)
H38L	0.2346	0.7793	0.7729	0.124*	0.115 (5)
C39A	0.1809 (15)	0.697 (2)	0.6771 (12)	0.083 (8)*	0.231 (11)
H39G	0.1931	0.6623	0.6572	0.124*	0.115 (5)
H39H	0.1519	0.7331	0.6587	0.124*	0.115 (5)
H39I	0.1656	0.6638	0.6958	0.124*	0.115 (5)
H39J	0.1473	0.7105	0.6840	0.124*	0.115 (5)
H39K	0.1885	0.6397	0.6824	0.124*	0.115 (5)
H39L	0.1748	0.7090	0.6453	0.124*	0.115 (5)
C40	0.3925 (3)	0.8592 (4)	0.8558 (2)	0.0507 (15)
C41	0.4225 (2)	0.9347 (3)	0.8482 (2)	0.068 (3)	0.888 (13)
C42	0.4058 (4)	0.9486 (6)	0.7964 (2)	0.107 (4)	0.888 (13)
H42A	0.4265	0.9943	0.7910	0.160*	0.888 (13)
H42B	0.3655	0.9589	0.7833	0.160*	0.888 (13)
H42C	0.4150	0.9014	0.7823	0.160*	0.888 (13)
C43	0.4041 (4)	1.0066 (4)	0.8701 (4)	0.125 (5)	0.888 (13)
H43A	0.4178	1.0001	0.9031	0.187*	0.888 (13)
H43B	0.3631	1.0100	0.8588	0.187*	0.888 (13)
H43C	0.4198	1.0553	0.8623	0.187*	0.888 (13)
C44	0.4867 (2)	0.9234 (5)	0.8693 (3)	0.102 (4)	0.888 (13)
H44A	0.4981	0.8785	0.8547	0.153*	0.888 (13)
H44B	0.4972	0.9129	0.9018	0.153*	0.888 (13)
H44C	0.5056	0.9716	0.8647	0.153*	0.888 (13)
C42A	0.386 (3)	1.007 (3)	0.825 (2)	0.15 (3)*	0.112 (13)
H42D	0.3636	1.0239	0.8434	0.220*	0.112 (13)
H42E	0.3612	0.9922	0.7948	0.220*	0.112 (13)
H42F	0.4105	1.0507	0.8231	0.220*	0.112 (13)
C43A	0.447 (2)	0.948 (5)	0.9001 (5)	0.15 (3)*	0.112 (13)
H43D	0.4513	1.0055	0.9064	0.220*	0.112 (13)
H43E	0.4844	0.9231	0.9124	0.220*	0.112 (13)
H43F	0.4224	0.9254	0.9145	0.220*	0.112 (13)
C44A	0.4708 (16)	0.925 (5)	0.8293 (18)	0.15 (3)*	0.112 (13)
H44D	0.4806	0.9763	0.8200	0.220*	0.112 (13)
H44E	0.4588	0.8888	0.8031	0.220*	0.112 (13)
H44F	0.5037	0.9020	0.8529	0.220*	0.112 (13)
C45	0.4420 (2)	0.6911 (3)	0.92598 (19)	0.0394 (12)
C46	0.5010 (2)	0.6781 (3)	0.96131 (17)	0.0633 (19)
C47	0.5446 (3)	0.6919 (6)	0.9378 (3)	0.109 (5)	0.868 (11)
H47A	0.5422	0.7469	0.9273	0.164*	0.434 (6)
H47B	0.5367	0.6560	0.9118	0.164*	0.434 (6)
H47C	0.5823	0.6815	0.9594	0.164*	0.434 (6)
H47D	0.5653	0.6427	0.9384	0.164*	0.434 (6)
H47E	0.5708	0.7336	0.9538	0.164*	0.434 (6)
H47F	0.5252	0.7081	0.9063	0.164*	0.434 (6)
C48	0.5040 (4)	0.5911 (3)	0.9775 (3)	0.100 (5)	0.868 (11)
H48A	0.4966	0.5555	0.9514	0.150*	0.434 (6)
H48B	0.4758	0.5824	0.9917	0.150*	0.434 (6)
H48C	0.5414	0.5803	0.9995	0.150*	0.434 (6)
H48D	0.5126	0.5900	1.0103	0.150*	0.434 (6)
H48E	0.5334	0.5631	0.9700	0.150*	0.434 (6)
H48F	0.4678	0.5652	0.9623	0.150*	0.434 (6)
C49	0.5130 (3)	0.7349 (4)	1.0021 (2)	0.087 (4)	0.868 (11)
H49A	0.5106	0.7899	0.9916	0.131*	0.434 (6)
H49B	0.5507	0.7247	1.0239	0.131*	0.434 (6)
H49C	0.4853	0.7262	1.0168	0.131*	0.434 (6)
H49D	0.5204	0.7040	1.0300	0.131*	0.434 (6)
H49E	0.4804	0.7691	0.9976	0.131*	0.434 (6)
H49F	0.5457	0.7677	1.0047	0.131*	0.434 (6)
C47A	0.5339 (15)	0.6102 (16)	0.9487 (14)	0.074 (12)*	0.132 (11)
H47G	0.5124	0.5608	0.9448	0.111*	0.066 (6)
H47H	0.5702	0.6034	0.9730	0.111*	0.066 (6)
H47I	0.5399	0.6233	0.9204	0.111*	0.066 (6)
H47J	0.5693	0.6309	0.9473	0.111*	0.066 (6)
H47K	0.5114	0.5883	0.9191	0.111*	0.066 (6)
H47L	0.5418	0.5683	0.9717	0.111*	0.066 (6)
C48A	0.4904 (17)	0.657 (2)	1.0055 (8)	0.074 (12)*	0.132 (11)
H48G	0.4699	0.6062	1.0013	0.111*	0.066 (6)
H48H	0.4682	0.6985	1.0127	0.111*	0.066 (6)
H48I	0.5263	0.6512	1.0304	0.111*	0.066 (6)
H48J	0.5064	0.6977	1.0283	0.111*	0.066 (6)
H48K	0.5081	0.6055	1.0169	0.111*	0.066 (6)
H48L	0.4499	0.6527	0.9992	0.111*	0.066 (6)
C49A	0.5354 (15)	0.7559 (13)	0.9684 (14)	0.074 (12)*	0.132 (11)
H49G	0.5729	0.7470	0.9908	0.111*	0.066 (6)
H49H	0.5163	0.7974	0.9794	0.111*	0.066 (6)
H49I	0.5387	0.7725	0.9396	0.111*	0.066 (6)
H49J	0.5124	0.7976	0.9491	0.111*	0.066 (6)
H49K	0.5689	0.7472	0.9605	0.111*	0.066 (6)
H49L	0.5466	0.7721	1.0002	0.111*	0.066 (6)
C50	0.3367 (3)	0.8354 (4)	0.9993 (3)	0.065 (2)
C51	0.3685 (3)	0.8939 (4)	1.0368 (2)	0.087 (3)
C52	0.3800 (8)	0.9717 (7)	1.0152 (5)	0.088 (3)*	0.217 (12)
H52A	0.3478	0.9837	0.9879	0.132*	0.108 (6)
H52B	0.4136	0.9652	1.0072	0.132*	0.108 (6)
H52C	0.3857	1.0153	1.0369	0.132*	0.108 (6)
H52D	0.4169	0.9924	1.0334	0.132*	0.108 (6)
H52E	0.3512	1.0109	1.0142	0.132*	0.108 (6)
H52F	0.3791	0.9609	0.9844	0.132*	0.108 (6)
C53	0.4249 (5)	0.8554 (9)	1.0656 (6)	0.088 (3)*	0.217 (12)
H53A	0.4458	0.8920	1.0897	0.132*	0.108 (6)
H53B	0.4469	0.8436	1.0463	0.132*	0.108 (6)
H53C	0.4176	0.8061	1.0791	0.132*	0.108 (6)
H53D	0.4277	0.8025	1.0537	0.132*	0.108 (6)
H53E	0.4266	0.8508	1.0971	0.132*	0.108 (6)
H53F	0.4559	0.8884	1.0643	0.132*	0.108 (6)
C54	0.3337 (6)	0.9130 (11)	1.0673 (5)	0.088 (3)*	0.217 (12)
H54A	0.3005	0.9439	1.0500	0.132*	0.108 (6)
H54B	0.3566	0.9437	1.0936	0.132*	0.108 (6)
H54C	0.3219	0.8634	1.0775	0.132*	0.108 (6)
H54D	0.3522	0.8901	1.0974	0.132*	0.108 (6)
H54E	0.2960	0.8903	1.0538	0.132*	0.108 (6)
H54F	0.3308	0.9706	1.0699	0.132*	0.108 (6)
C52A	0.4053 (7)	0.9465 (10)	1.0180 (5)	0.088 (3)*	0.302 (12)
H52G	0.4387	0.9169	1.0187	0.132*	0.151 (6)
H52H	0.4166	0.9944	1.0366	0.132*	0.151 (6)
H52I	0.3837	0.9616	0.9867	0.132*	0.151 (6)
H52J	0.3873	0.9984	1.0093	0.132*	0.151 (6)
H52K	0.4094	0.9209	0.9914	0.132*	0.151 (6)
H52L	0.4423	0.9536	1.0413	0.132*	0.151 (6)
C53A	0.4064 (7)	0.8493 (8)	1.0795 (4)	0.088 (3)*	0.302 (12)
H53G	0.4251	0.8051	1.0704	0.132*	0.151 (6)
H53H	0.3835	0.8289	1.0965	0.132*	0.151 (6)
H53I	0.4347	0.8858	1.0987	0.132*	0.151 (6)
H53J	0.4038	0.8748	1.1067	0.132*	0.151 (6)
H53K	0.4454	0.8510	1.0806	0.132*	0.151 (6)
H53L	0.3941	0.7940	1.0783	0.132*	0.151 (6)
C54A	0.3258 (5)	0.9458 (10)	1.0492 (6)	0.088 (3)*	0.302 (12)
H54G	0.3038	0.9770	1.0227	0.132*	0.151 (6)
H54H	0.3459	0.9817	1.0740	0.132*	0.151 (6)
H54I	0.3007	0.9118	1.0587	0.132*	0.151 (6)
H54J	0.3299	0.9367	1.0809	0.132*	0.151 (6)
H54K	0.2877	0.9319	1.0295	0.132*	0.151 (6)
H54L	0.3329	1.0019	1.0449	0.132*	0.151 (6)
C52B	0.4250 (5)	0.9136 (11)	1.0308 (6)	0.088 (3)*	0.148 (12)
H52M	0.4466	0.9496	1.0550	0.132*	0.074 (6)
H52N	0.4178	0.9390	1.0014	0.132*	0.074 (6)
H52O	0.4463	0.8646	1.0324	0.132*	0.074 (6)
H52P	0.4272	0.8859	1.0042	0.132*	0.074 (6)
H52Q	0.4560	0.8965	1.0578	0.132*	0.074 (6)
H52R	0.4275	0.9709	1.0268	0.132*	0.074 (6)
C53B	0.3799 (8)	0.8571 (9)	1.0843 (4)	0.088 (3)*	0.148 (12)
H53M	0.4009	0.8950	1.1077	0.132*	0.074 (6)
H53N	0.4019	0.8084	1.0872	0.132*	0.074 (6)
H53O	0.3442	0.8447	1.0882	0.132*	0.074 (6)
H53P	0.3638	0.8037	1.0810	0.132*	0.074 (6)
H53Q	0.3628	0.8903	1.1015	0.132*	0.074 (6)
H53R	0.4205	0.8540	1.1005	0.132*	0.074 (6)
C54B	0.3335 (6)	0.9706 (7)	1.0322 (6)	0.088 (3)*	0.148 (12)
H54M	0.3535	1.0076	1.0564	0.132*	0.074 (6)
H54N	0.2971	0.9576	1.0345	0.132*	0.074 (6)
H54O	0.3278	0.9952	1.0027	0.132*	0.074 (6)
H54P	0.2987	0.9660	1.0060	0.132*	0.074 (6)
H54Q	0.3552	1.0160	1.0279	0.132*	0.074 (6)
H54R	0.3244	0.9784	1.0597	0.132*	0.074 (6)
C52C	0.4320 (3)	0.8794 (10)	1.0481 (6)	0.088 (3)*	0.333 (12)
H52S	0.4534	0.9175	1.0712	0.132*	0.167 (6)
H52T	0.4414	0.8863	1.0207	0.132*	0.167 (6)
H52U	0.4414	0.8253	1.0597	0.132*	0.167 (6)
H52V	0.4374	0.8352	1.0299	0.132*	0.167 (6)
H52X	0.4494	0.8665	1.0804	0.132*	0.167 (6)
H52Y	0.4494	0.9274	1.0414	0.132*	0.167 (6)
C53C	0.3529 (7)	0.8792 (10)	1.0796 (4)	0.088 (3)*	0.333 (12)
H53S	0.3721	0.9182	1.1030	0.132*	0.167 (6)
H53T	0.3646	0.8257	1.0912	0.132*	0.167 (6)
H53U	0.3123	0.8845	1.0718	0.132*	0.167 (6)
H53V	0.3272	0.8340	1.0743	0.132*	0.167 (6)
H53X	0.3347	0.9266	1.0861	0.132*	0.167 (6)
H53Y	0.3870	0.8678	1.1055	0.132*	0.167 (6)
C54C	0.3543 (7)	0.9810 (5)	1.0210 (5)	0.088 (3)*	0.333 (12)
H54S	0.3757	1.0170	1.0453	0.132*	0.167 (6)
H54T	0.3141	0.9903	1.0138	0.132*	0.167 (6)
H54U	0.3641	0.9906	0.9940	0.132*	0.167 (6)
H54V	0.3269	0.9816	0.9901	0.132*	0.167 (6)
H54X	0.3885	1.0083	1.0215	0.132*	0.167 (6)
H54Y	0.3385	1.0080	1.0414	0.132*	0.167 (6)
C55	0.2084 (3)	0.8139 (3)	0.8906 (3)	0.0563 (18)
C56	0.1514 (2)	0.8521 (3)	0.8600 (3)	0.093 (3)
C57	0.1559 (6)	0.8883 (7)	0.8163 (4)	0.187 (7)*
H57A	0.1653	0.8465	0.7985	0.281*	0.5
H57B	0.1854	0.9288	0.8243	0.281*	0.5
H57C	0.1200	0.9125	0.7984	0.281*	0.5
H57D	0.1485	0.9454	0.8156	0.281*	0.5
H57E	0.1284	0.8630	0.7898	0.281*	0.5
H57F	0.1937	0.8794	0.8157	0.281*	0.5
C58	0.1058 (3)	0.7864 (4)	0.8473 (3)	0.086 (3)
H58A	0.1022	0.7644	0.8750	0.128*	0.5
H58B	0.1165	0.7443	0.8305	0.128*	0.5
H58C	0.0698	0.8092	0.8284	0.128*	0.5
H58D	0.0901	0.7809	0.8143	0.128*	0.5
H58E	0.0758	0.8010	0.8587	0.128*	0.5
H58F	0.1225	0.7360	0.8609	0.128*	0.5
C59	0.1352 (4)	0.9174 (4)	0.8878 (4)	0.195 (9)
H59A	0.1319	0.8940	0.9153	0.292*	0.5
H59B	0.0992	0.9409	0.8695	0.292*	0.5
H59C	0.1641	0.9586	0.8962	0.292*	0.5
H59D	0.1316	0.9683	0.8720	0.292*	0.5
H59E	0.1643	0.9214	0.9178	0.292*	0.5
H59F	0.0993	0.9037	0.8911	0.292*	0.5
C60	0.1529 (3)	0.7009 (4)	1.0025 (2)	0.0512 (15)
C61	0.1160 (2)	0.7552 (3)	1.01986 (15)	0.0635 (19)
C62	0.0632 (2)	0.7777 (5)	0.97905 (18)	0.084 (3)
H62A	0.0374	0.8080	0.9898	0.126*
H62B	0.0445	0.7293	0.9639	0.126*
H62C	0.0742	0.8099	0.9576	0.126*
C63	0.1485 (3)	0.8311 (4)	1.0416 (2)	0.087 (3)
H63A	0.1316	0.8542	1.0624	0.131*
H63B	0.1467	0.8695	1.0178	0.131*
H63C	0.1877	0.8176	1.0584	0.131*
C64	0.0987 (3)	0.7089 (4)	1.05535 (19)	0.080 (2)
H64A	0.1303	0.7071	1.0841	0.121*
H64B	0.0880	0.6548	1.0445	0.121*
H64C	0.0669	0.7355	1.0599	0.121*
C65	0.2770 (2)	0.5551 (4)	1.03024 (19)	0.0450 (13)
C66	0.3177 (2)	0.5097 (4)	1.07011 (19)	0.067 (2)
C67	0.3789 (3)	0.5358 (5)	1.0792 (4)	0.144 (5)
H67A	0.3931	0.5095	1.0575	0.216*
H67B	0.4022	0.5210	1.1101	0.216*
H67C	0.3802	0.5934	1.0756	0.216*
C68	0.3013 (4)	0.5267 (7)	1.1121 (2)	0.190 (8)
H68A	0.3254	0.5687	1.1303	0.285*
H68B	0.3060	0.4784	1.1304	0.285*
H68C	0.2620	0.5438	1.1023	0.285*
C69	0.3116 (3)	0.4199 (4)	1.0590 (3)	0.115 (4)
H69A	0.2719	0.4070	1.0436	0.173*
H69B	0.3261	0.3894	1.0872	0.173*
H69C	0.3328	0.4065	1.0393	0.173*
C70	0.1195 (3)	0.3940 (5)	0.9873 (2)	0.0540 (16)
C71	0.1021 (3)	0.3574 (4)	1.0256 (2)	0.087 (3)
C72	0.0459 (4)	0.4018 (8)	1.0183 (6)	0.101 (2)*	0.549 (10)
H72A	0.0196	0.3912	0.9876	0.151*	0.275 (5)
H72B	0.0530	0.4589	1.0221	0.151*	0.275 (5)
H72C	0.0296	0.3831	1.0405	0.151*	0.275 (5)
H72D	0.0485	0.4310	1.0459	0.151*	0.275 (5)
H72E	0.0152	0.3632	1.0114	0.151*	0.275 (5)
H72F	0.0385	0.4390	0.9930	0.151*	0.275 (5)
C73	0.0910 (6)	0.2671 (5)	1.0224 (6)	0.101 (2)*	0.549 (10)
H73A	0.0631	0.2544	0.9927	0.151*	0.275 (5)
H73B	0.0770	0.2507	1.0463	0.151*	0.275 (5)
H73C	0.1260	0.2389	1.0260	0.151*	0.275 (5)
H73D	0.1143	0.2416	1.0506	0.151*	0.275 (5)
H73E	0.1004	0.2452	0.9970	0.151*	0.275 (5)
H73F	0.0514	0.2571	1.0174	0.151*	0.275 (5)
C74	0.1443 (5)	0.3789 (9)	1.0730 (3)	0.101 (2)*	0.549 (10)
H74A	0.1672	0.4240	1.0703	0.151*	0.275 (5)
H74B	0.1686	0.3333	1.0856	0.151*	0.275 (5)
H74C	0.1238	0.3931	1.0931	0.151*	0.275 (5)
H74D	0.1391	0.3429	1.0957	0.151*	0.275 (5)
H74E	0.1378	0.4337	1.0804	0.151*	0.275 (5)
H74F	0.1826	0.3739	1.0729	0.151*	0.275 (5)
C72A	0.0744 (7)	0.4089 (9)	1.0525 (6)	0.101 (2)*	0.451 (10)
H72G	0.1026	0.4441	1.0730	0.151*	0.225 (5)
H72H	0.0587	0.3746	1.0701	0.151*	0.225 (5)
H72I	0.0444	0.4408	1.0313	0.151*	0.225 (5)
H72J	0.0345	0.3955	1.0433	0.151*	0.225 (5)
H72K	0.0785	0.4650	1.0462	0.151*	0.225 (5)
H72L	0.0927	0.3989	1.0850	0.151*	0.225 (5)
C73A	0.0648 (6)	0.2841 (8)	1.0056 (6)	0.101 (2)*	0.451 (10)
H73G	0.0802	0.2549	0.9857	0.151*	0.225 (5)
H73H	0.0266	0.3016	0.9882	0.151*	0.225 (5)
H73I	0.0639	0.2494	1.0304	0.151*	0.225 (5)
H73J	0.0336	0.2824	1.0171	0.151*	0.225 (5)
H73K	0.0872	0.2356	1.0147	0.151*	0.225 (5)
H73L	0.0500	0.2878	0.9725	0.151*	0.225 (5)
C74A	0.1603 (4)	0.3278 (11)	1.0580 (6)	0.101 (2)*	0.451 (10)
H74G	0.1756	0.2894	1.0420	0.151*	0.225 (5)
H74H	0.1559	0.3025	1.0846	0.151*	0.225 (5)
H74I	0.1859	0.3730	1.0677	0.151*	0.225 (5)
H74J	0.1694	0.3539	1.0875	0.151*	0.225 (5)
H74K	0.1891	0.3407	1.0449	0.151*	0.225 (5)
H74L	0.1590	0.2703	1.0618	0.151*	0.225 (5)
C75	0.0624 (2)	0.5020 (4)	0.87601 (18)	0.0407 (12)
C76	0.00511 (19)	0.5232 (3)	0.84082 (16)	0.0544 (16)
C77	0.0039 (3)	0.4943 (4)	0.79379 (19)	0.093 (3)
H77A	−0.0324	0.5074	0.7709	0.140*	0.5
H77B	0.0095	0.4368	0.7946	0.140*	0.5
H77C	0.0339	0.5205	0.7862	0.140*	0.5
H77D	0.0397	0.4691	0.7969	0.140*	0.5
H77E	−0.0022	0.5397	0.7732	0.140*	0.5
H77F	−0.0266	0.4559	0.7816	0.140*	0.5
C78	−0.0063 (3)	0.6135 (3)	0.8392 (2)	0.0642 (18)
H78A	−0.0431	0.6247	0.8165	0.096*	0.5
H78B	0.0228	0.6415	0.8313	0.096*	0.5
H78C	−0.0056	0.6315	0.8690	0.096*	0.5
H78D	0.0258	0.6404	0.8614	0.096*	0.5
H78E	−0.0401	0.6236	0.8466	0.096*	0.5
H78F	−0.0117	0.6336	0.8088	0.096*	0.5
C79	−0.0401 (3)	0.4787 (4)	0.8542 (3)	0.091 (3)
H79A	−0.0773	0.4910	0.8323	0.137*	0.5
H79B	−0.0381	0.4954	0.8845	0.137*	0.5
H79C	−0.0335	0.4214	0.8542	0.137*	0.5
H79D	−0.0220	0.4475	0.8817	0.137*	0.5
H79E	−0.0612	0.4432	0.8295	0.137*	0.5
H79F	−0.0658	0.5171	0.8598	0.137*	0.5
C80	0.0766 (3)	0.2407 (3)	0.83826 (19)	0.0432 (13)
C81	0.0250 (2)	0.1882 (3)	0.82885 (17)	0.0555 (16)
C82	−0.0173 (3)	0.2057 (5)	0.78089 (18)	0.096 (3)
H82A	−0.0504	0.1719	0.7750	0.144*	0.5
H82B	0.0003	0.1948	0.7583	0.144*	0.5
H82C	−0.0286	0.2615	0.7789	0.144*	0.5
H82D	−0.0021	0.2469	0.7665	0.144*	0.5
H82E	−0.0528	0.2240	0.7832	0.144*	0.5
H82F	−0.0239	0.1573	0.7626	0.144*	0.5
C83	−0.0033 (3)	0.2019 (5)	0.8646 (2)	0.089 (3)
H83A	−0.0363	0.1677	0.8578	0.134*	0.5
H83B	−0.0147	0.2575	0.8638	0.134*	0.5
H83C	0.0234	0.1892	0.8948	0.134*	0.5
H83D	0.0179	0.2419	0.8864	0.134*	0.5
H83E	−0.0037	0.1521	0.8804	0.134*	0.5
H83F	−0.0418	0.2204	0.8495	0.134*	0.5
C84	0.0459 (3)	0.1017 (3)	0.8314 (3)	0.111 (4)
H84A	0.0141	0.0653	0.8256	0.167*	0.5
H84B	0.0733	0.0914	0.8617	0.167*	0.5
H84C	0.0637	0.0934	0.8087	0.167*	0.5
H84D	0.0866	0.1015	0.8384	0.167*	0.5
H84E	0.0274	0.0754	0.8023	0.167*	0.5
H84F	0.0370	0.0733	0.8553	0.167*	0.5
C85	0.2315 (2)	0.2431 (3)	0.90618 (18)	0.0389 (12)
C86	0.2762 (3)	0.1833 (5)	0.9341 (2)	0.056 (2)	0.788 (15)
C87	0.2957 (4)	0.2007 (6)	0.9856 (2)	0.072 (3)	0.788 (15)
H87A	0.3101	0.2550	0.9914	0.109*	0.394 (7)
H87B	0.3254	0.1634	1.0019	0.109*	0.394 (7)
H87C	0.2639	0.1948	0.9962	0.109*	0.394 (7)
H87D	0.2895	0.1537	1.0016	0.109*	0.394 (7)
H87E	0.2742	0.2454	0.9911	0.109*	0.394 (7)
H87F	0.3357	0.2140	0.9968	0.109*	0.394 (7)
C88	0.2507 (5)	0.0988 (5)	0.9247 (4)	0.143 (8)	0.788 (15)
H88A	0.2397	0.0871	0.8923	0.215*	0.394 (7)
H88B	0.2177	0.0959	0.9339	0.215*	0.394 (7)
H88C	0.2787	0.0600	0.9420	0.215*	0.394 (7)
H88D	0.2510	0.0750	0.9532	0.215*	0.394 (7)
H88E	0.2730	0.0661	0.9115	0.215*	0.394 (7)
H88F	0.2120	0.1020	0.9035	0.215*	0.394 (7)
C89	0.3277 (4)	0.1878 (8)	0.9184 (3)	0.096 (5)	0.788 (15)
H89A	0.3155	0.1782	0.8857	0.145*	0.394 (7)
H89B	0.3552	0.1475	0.9344	0.145*	0.394 (7)
H89C	0.3447	0.2405	0.9252	0.145*	0.394 (7)
H89D	0.3615	0.1993	0.9445	0.145*	0.394 (7)
H89E	0.3218	0.2299	0.8958	0.145*	0.394 (7)
H89F	0.3322	0.1369	0.9050	0.145*	0.394 (7)
C86A	0.273 (2)	0.179 (3)	0.9398 (15)	0.056 (2)	0.212 (15)
C87A	0.3248 (10)	0.221 (2)	0.9733 (8)	0.097 (10)*	0.212 (15)
H87G	0.3426	0.2540	0.9565	0.145*	0.106 (7)
H87H	0.3516	0.1813	0.9910	0.145*	0.106 (7)
H87I	0.3130	0.2547	0.9938	0.145*	0.106 (7)
H87J	0.3289	0.2060	1.0044	0.145*	0.106 (7)
H87K	0.3199	0.2787	0.9698	0.145*	0.106 (7)
H87L	0.3584	0.2053	0.9670	0.145*	0.106 (7)
C88A	0.2361 (12)	0.139 (2)	0.9536 (11)	0.097 (10)*	0.212 (15)
H88G	0.2554	0.0963	0.9740	0.145*	0.106 (7)
H88H	0.2066	0.1169	0.9272	0.145*	0.106 (7)
H88I	0.2193	0.1755	0.9696	0.145*	0.106 (7)
H88J	0.1988	0.1629	0.9399	0.145*	0.106 (7)
H88K	0.2476	0.1422	0.9867	0.145*	0.106 (7)
H88L	0.2349	0.0836	0.9443	0.145*	0.106 (7)
C89A	0.3000 (14)	0.1241 (18)	0.9079 (10)	0.097 (10)*	0.212 (15)
H89G	0.3267	0.1560	0.8990	0.145*	0.106 (7)
H89H	0.2697	0.1063	0.8806	0.145*	0.106 (7)
H89I	0.3193	0.0779	0.9253	0.145*	0.106 (7)
H89J	0.2837	0.0708	0.9042	0.145*	0.106 (7)
H89K	0.3408	0.1205	0.9226	0.145*	0.106 (7)
H89L	0.2912	0.1489	0.8780	0.145*	0.106 (7)
C4	0.3198 (7)	0.4281 (10)	0.9166 (6)	0.059 (2)*	0.408 (6)
H4A	0.3040	0.4278	0.9408	0.088*	0.408 (6)
H4B	0.3608	0.4291	0.9298	0.088*	0.408 (6)
H4C	0.3078	0.3802	0.8980	0.088*	0.408 (6)
C3	0.3000 (7)	0.4984 (16)	0.8881 (8)	0.0531 (16)*	0.408 (6)
H3A	0.3076	0.5449	0.9086	0.064*	0.408 (6)
H3B	0.3238	0.5043	0.8692	0.064*	0.408 (6)
N1	0.2425 (5)	0.5038 (8)	0.8583 (4)	0.050 (2)*	0.408 (6)
H1A	0.2350	0.4545	0.8401	0.061*	0.408 (6)
H1B	0.2197	0.5005	0.8781	0.061*	0.408 (6)
C1	0.2184 (7)	0.5670 (16)	0.8268 (8)	0.0531 (16)*	0.408 (6)
H1C	0.2393	0.5692	0.8055	0.064*	0.408 (6)
H1D	0.2264	0.6172	0.8442	0.064*	0.408 (6)
C2	0.1586 (6)	0.5672 (11)	0.7995 (6)	0.059 (2)*	0.408 (6)
H2A	0.1488	0.5175	0.7824	0.088*	0.408 (6)
H2B	0.1503	0.6120	0.7783	0.088*	0.408 (6)
H2C	0.1365	0.5722	0.8194	0.088*	0.408 (6)
C4A	0.3482 (12)	0.508 (2)	0.9313 (10)	0.059 (2)*	0.218 (10)
H4A1	0.3727	0.5452	0.9230	0.088*	0.218 (10)
H4A2	0.3666	0.4563	0.9386	0.088*	0.218 (10)
H4A3	0.3406	0.5286	0.9577	0.088*	0.218 (10)
C3A	0.2953 (15)	0.500 (2)	0.8932 (12)	0.0531 (16)*	0.218 (10)
H3A1	0.3021	0.4607	0.8721	0.064*	0.218 (10)
H3A2	0.2683	0.4748	0.9054	0.064*	0.218 (10)
N1A	0.2670 (9)	0.5660 (14)	0.8660 (8)	0.050 (2)*	0.218 (10)
H1A1	0.2919	0.5852	0.8500	0.061*	0.218 (10)
H1A2	0.2662	0.6084	0.8876	0.061*	0.218 (10)
C1A	0.2114 (11)	0.563 (2)	0.8325 (11)	0.0531 (16)*	0.218 (10)
H1A3	0.1854	0.5508	0.8488	0.064*	0.218 (10)
H1A4	0.2104	0.5170	0.8127	0.064*	0.218 (10)
C2A	0.1875 (14)	0.6304 (17)	0.8027 (11)	0.059 (2)*	0.218 (10)
H2A1	0.1745	0.6704	0.8194	0.088*	0.218 (10)
H2A2	0.1559	0.6123	0.7765	0.088*	0.218 (10)
H2A3	0.2162	0.6536	0.7923	0.088*	0.218 (10)
C4B	0.3309 (8)	0.4770 (13)	0.9390 (6)	0.059 (2)*	0.373 (10)
H4B1	0.3342	0.5261	0.9564	0.088*	0.373 (10)
H4B2	0.3685	0.4567	0.9430	0.088*	0.373 (10)
H4B3	0.3103	0.4374	0.9497	0.088*	0.373 (10)
C3B	0.3008 (9)	0.4932 (17)	0.8909 (8)	0.0531 (16)*	0.373 (10)
H3B1	0.3289	0.5112	0.8777	0.064*	0.373 (10)
H3B2	0.2859	0.4419	0.8763	0.064*	0.373 (10)
N1B	0.2552 (6)	0.5492 (10)	0.8770 (5)	0.050 (2)*	0.373 (10)
H1B1	0.2715	0.6013	0.8893	0.061*	0.373 (10)
H1B2	0.2297	0.5344	0.8934	0.061*	0.373 (10)
C1B	0.2202 (9)	0.5628 (18)	0.8306 (7)	0.0531 (16)*	0.373 (10)
H1B3	0.2029	0.5115	0.8179	0.064*	0.373 (10)
H1B4	0.2448	0.5787	0.8137	0.064*	0.373 (10)
C2B	0.1752 (7)	0.6216 (11)	0.8211 (7)	0.059 (2)*	0.373 (10)
H2B1	0.1456	0.6015	0.8316	0.088*	0.373 (10)
H2B2	0.1595	0.6315	0.7884	0.088*	0.373 (10)
H2B3	0.1902	0.6711	0.8370	0.088*	0.373 (10)
O99	0.0284 (3)	0.0147 (6)	1.0084 (3)	0.149 (3)*
C99	0.0505 (8)	0.0303 (11)	0.9709 (7)	0.164 (6)*
O98	0.0207 (10)	0.0005 (15)	0.9366 (9)	0.185 (8)*	0.5
C98	0.1054 (12)	0.0555 (17)	0.9929 (10)	0.145 (9)*	0.5
H98A	0.1307	0.0098	0.9989	0.218*	0.5
H98B	0.1083	0.0809	1.0217	0.218*	0.5
H98C	0.1158	0.0936	0.9737	0.218*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.0500 (6)	0.0283 (5)	0.0352 (5)	−0.0023 (4)	0.0180 (4)	−0.0011 (3)
Mn1	0.0500 (6)	0.0283 (5)	0.0352 (5)	−0.0023 (4)	0.0180 (4)	−0.0011 (3)
Cr2	0.0309 (5)	0.0340 (5)	0.0263 (5)	−0.0044 (3)	0.0054 (3)	−0.0035 (3)
Mn2	0.0309 (5)	0.0340 (5)	0.0263 (5)	−0.0044 (3)	0.0054 (3)	−0.0035 (3)
Cr3	0.0460 (5)	0.0406 (5)	0.0307 (4)	−0.0138 (4)	0.0092 (4)	−0.0044 (4)
Cr4	0.0395 (5)	0.0360 (5)	0.0336 (4)	−0.0080 (4)	0.0044 (4)	−0.0005 (4)
Cr5	0.0296 (5)	0.0356 (6)	0.0526 (6)	−0.0061 (4)	0.0025 (4)	−0.0061 (4)
Mn5	0.0296 (5)	0.0356 (6)	0.0526 (6)	−0.0061 (4)	0.0025 (4)	−0.0061 (4)
Cr6	0.0470 (6)	0.0347 (6)	0.0608 (7)	−0.0010 (4)	0.0187 (5)	−0.0138 (4)
Mn6	0.0470 (6)	0.0347 (6)	0.0608 (7)	−0.0010 (4)	0.0187 (5)	−0.0138 (4)
Cr7	0.0369 (5)	0.0453 (5)	0.0343 (4)	−0.0056 (4)	0.0088 (4)	−0.0145 (4)
Cr8	0.0364 (4)	0.0373 (5)	0.0314 (4)	−0.0060 (4)	0.0089 (3)	−0.0065 (3)
F1	0.0323 (14)	0.0381 (15)	0.0262 (13)	−0.0064 (12)	0.0056 (11)	−0.0063 (12)
F2	0.0381 (15)	0.0342 (15)	0.0310 (14)	−0.0039 (12)	0.0056 (12)	−0.0016 (12)
F3	0.0400 (16)	0.0379 (16)	0.0290 (14)	−0.0066 (13)	0.0050 (12)	−0.0005 (12)
F4	0.0296 (15)	0.0367 (16)	0.0447 (17)	−0.0037 (12)	−0.0016 (13)	0.0023 (13)
F5	0.0429 (17)	0.0290 (15)	0.0447 (17)	−0.0032 (13)	0.0024 (14)	−0.0060 (13)
F6	0.0345 (15)	0.0379 (16)	0.0381 (16)	−0.0034 (12)	0.0061 (12)	−0.0137 (13)
F7	0.0323 (15)	0.0411 (16)	0.0347 (15)	−0.0044 (12)	0.0082 (12)	−0.0084 (13)
F8	0.0409 (16)	0.0348 (15)	0.0298 (14)	−0.0064 (12)	0.0084 (12)	−0.0012 (12)
O10	0.0346 (19)	0.042 (2)	0.048 (2)	−0.0039 (16)	0.0129 (17)	−0.0125 (17)
O11	0.042 (2)	0.0315 (19)	0.051 (2)	−0.0060 (16)	0.0113 (18)	−0.0025 (17)
O12	0.0371 (19)	0.0339 (19)	0.041 (2)	−0.0004 (16)	0.0073 (16)	−0.0073 (16)
O13	0.0292 (18)	0.042 (2)	0.0290 (17)	−0.0037 (15)	0.0031 (14)	−0.0057 (15)
O20	0.0380 (19)	0.045 (2)	0.0317 (18)	−0.0050 (16)	0.0103 (15)	−0.0057 (16)
O21	0.070 (3)	0.054 (3)	0.034 (2)	−0.019 (2)	0.0163 (19)	−0.0044 (18)
O22	0.0312 (18)	0.045 (2)	0.0331 (18)	0.0001 (16)	0.0036 (15)	−0.0011 (16)
O23	0.037 (2)	0.045 (2)	0.039 (2)	−0.0070 (17)	0.0114 (16)	−0.0121 (17)
O30	0.063 (3)	0.061 (3)	0.037 (2)	−0.024 (2)	0.0183 (19)	−0.0098 (19)
O31	0.053 (2)	0.054 (2)	0.046 (2)	−0.016 (2)	0.0191 (19)	−0.0106 (19)
O32	0.065 (3)	0.046 (2)	0.037 (2)	−0.015 (2)	−0.0057 (19)	0.0046 (18)
O33	0.061 (3)	0.040 (2)	0.036 (2)	−0.0108 (19)	−0.0006 (18)	0.0071 (17)
O40	0.0350 (19)	0.041 (2)	0.041 (2)	0.0019 (16)	0.0028 (16)	−0.0063 (17)
O41	0.0342 (19)	0.040 (2)	0.045 (2)	0.0038 (16)	−0.0012 (16)	−0.0105 (17)
O42	0.048 (2)	0.039 (2)	0.053 (2)	−0.0081 (18)	0.0099 (19)	0.0021 (18)
O43	0.038 (2)	0.035 (2)	0.090 (3)	−0.0024 (17)	0.012 (2)	−0.004 (2)
O50	0.052 (3)	0.037 (2)	0.069 (3)	−0.0039 (19)	0.007 (2)	0.008 (2)
O51	0.054 (3)	0.038 (2)	0.063 (3)	0.0152 (19)	0.011 (2)	0.003 (2)
O52	0.046 (2)	0.039 (2)	0.082 (3)	−0.0092 (19)	−0.002 (2)	−0.010 (2)
O53	0.120 (4)	0.039 (3)	0.061 (3)	−0.006 (3)	0.022 (3)	−0.018 (2)
O60	0.040 (2)	0.057 (3)	0.068 (3)	0.0008 (19)	0.010 (2)	−0.032 (2)
O61	0.040 (2)	0.077 (3)	0.051 (2)	−0.005 (2)	0.0147 (19)	−0.030 (2)
O62	0.038 (2)	0.072 (3)	0.049 (2)	−0.009 (2)	0.0056 (19)	−0.023 (2)
O63	0.038 (2)	0.064 (3)	0.036 (2)	−0.0070 (19)	0.0070 (17)	−0.0133 (19)
O70	0.041 (2)	0.043 (2)	0.046 (2)	−0.0017 (17)	0.0116 (17)	−0.0115 (18)
O71	0.0343 (19)	0.043 (2)	0.043 (2)	−0.0045 (16)	0.0091 (16)	−0.0056 (17)
O72	0.046 (2)	0.074 (3)	0.040 (2)	−0.006 (2)	0.0174 (18)	−0.015 (2)
O73	0.056 (2)	0.057 (3)	0.043 (2)	−0.006 (2)	0.0187 (19)	0.004 (2)
O80	0.046 (2)	0.042 (2)	0.0332 (19)	−0.0114 (17)	0.0088 (16)	−0.0031 (16)
O81	0.078 (3)	0.042 (2)	0.031 (2)	−0.022 (2)	0.010 (2)	−0.0046 (17)
O82	0.049 (2)	0.042 (2)	0.0289 (18)	−0.0047 (17)	0.0042 (16)	−0.0025 (16)
O83	0.051 (2)	0.0319 (19)	0.0286 (18)	0.0025 (16)	0.0068 (16)	0.0023 (15)
C10	0.036 (3)	0.036 (3)	0.033 (3)	0.001 (2)	0.007 (2)	−0.001 (2)
C15	0.035 (3)	0.028 (3)	0.043 (3)	−0.002 (2)	0.006 (2)	−0.009 (2)
C16	0.028 (4)	0.036 (4)	0.058 (6)	0.005 (3)	−0.003 (3)	0.003 (3)
C17	0.035 (4)	0.092 (7)	0.098 (7)	0.011 (4)	−0.002 (4)	0.020 (6)
C18	0.066 (6)	0.110 (8)	0.048 (5)	0.030 (6)	−0.018 (4)	−0.012 (5)
C19	0.076 (6)	0.052 (5)	0.134 (10)	−0.001 (5)	−0.015 (6)	0.036 (6)
C20	0.048 (3)	0.053 (4)	0.033 (3)	−0.012 (3)	0.014 (2)	−0.006 (3)
C21	0.078 (5)	0.061 (4)	0.038 (3)	−0.019 (3)	0.026 (3)	−0.011 (3)
C22	0.187 (10)	0.085 (6)	0.072 (5)	−0.064 (7)	0.080 (6)	−0.046 (5)
C23	0.063 (5)	0.166 (9)	0.030 (3)	−0.013 (5)	0.006 (3)	−0.016 (4)
C24	0.076 (5)	0.072 (5)	0.050 (4)	0.004 (4)	0.035 (3)	0.006 (3)
C25	0.033 (3)	0.043 (3)	0.037 (3)	0.004 (2)	0.009 (2)	−0.016 (2)
C26	0.032 (3)	0.060 (4)	0.057 (4)	0.005 (3)	−0.001 (3)	−0.019 (3)
C27	0.044 (4)	0.072 (5)	0.119 (7)	0.009 (3)	0.028 (4)	0.008 (5)
C28	0.077 (5)	0.124 (8)	0.069 (5)	0.041 (5)	−0.032 (4)	−0.052 (5)
C29	0.051 (4)	0.079 (5)	0.061 (4)	0.014 (4)	0.001 (3)	0.013 (4)
C30	0.056 (4)	0.053 (4)	0.037 (3)	−0.016 (3)	0.015 (3)	−0.001 (3)
C31	0.064 (4)	0.074 (5)	0.046 (4)	−0.022 (4)	0.026 (3)	−0.006 (3)
C32	0.086 (5)	0.053 (4)	0.053 (4)	−0.013 (3)	0.041 (4)	−0.006 (3)
C33	0.061 (5)	0.210 (13)	0.112 (8)	0.027 (7)	0.046 (5)	0.082 (8)
C34	0.139 (9)	0.169 (10)	0.089 (6)	−0.112 (8)	0.080 (6)	−0.067 (7)
C35	0.063 (4)	0.052 (4)	0.039 (3)	−0.011 (3)	−0.002 (3)	0.012 (3)
C37	0.067 (6)	0.105 (9)	0.064 (6)	−0.014 (6)	0.005 (5)	0.054 (6)
C38	0.137 (12)	0.059 (7)	0.097 (9)	0.044 (7)	−0.030 (8)	0.003 (6)
C39	0.044 (5)	0.107 (9)	0.060 (6)	0.015 (5)	0.004 (4)	0.051 (6)
C40	0.041 (3)	0.036 (3)	0.063 (4)	−0.005 (3)	0.003 (3)	0.009 (3)
C41	0.058 (5)	0.035 (4)	0.103 (7)	−0.011 (3)	0.020 (4)	0.009 (4)
C42	0.138 (11)	0.077 (7)	0.120 (9)	−0.018 (7)	0.063 (8)	0.020 (6)
C43	0.168 (12)	0.029 (5)	0.211 (15)	−0.028 (6)	0.109 (12)	−0.010 (6)
C44	0.065 (6)	0.061 (6)	0.168 (12)	−0.032 (5)	0.025 (6)	−0.008 (6)
C45	0.036 (3)	0.033 (3)	0.040 (3)	0.000 (2)	0.002 (2)	−0.003 (2)
C46	0.037 (3)	0.076 (5)	0.054 (4)	0.017 (3)	−0.013 (3)	−0.017 (3)
C47	0.032 (4)	0.167 (12)	0.108 (8)	0.013 (6)	−0.001 (5)	−0.033 (8)
C48	0.111 (8)	0.063 (6)	0.070 (6)	0.035 (5)	−0.041 (6)	−0.006 (5)
C49	0.066 (6)	0.082 (6)	0.067 (6)	0.017 (5)	−0.036 (5)	−0.028 (5)
C50	0.071 (5)	0.038 (4)	0.063 (5)	0.009 (3)	−0.005 (4)	−0.019 (3)
C51	0.079 (5)	0.055 (4)	0.102 (6)	0.004 (4)	0.001 (5)	−0.045 (4)
C55	0.038 (3)	0.021 (3)	0.099 (6)	0.000 (2)	0.009 (3)	0.000 (3)
C56	0.064 (5)	0.068 (5)	0.133 (8)	0.017 (4)	0.018 (5)	0.059 (5)
C58	0.050 (4)	0.084 (6)	0.096 (6)	−0.002 (4)	−0.008 (4)	0.005 (5)
C59	0.082 (7)	0.050 (5)	0.36 (2)	0.037 (5)	−0.036 (10)	−0.042 (9)
C60	0.042 (3)	0.064 (4)	0.042 (3)	0.007 (3)	0.007 (3)	−0.019 (3)
C61	0.051 (4)	0.086 (5)	0.047 (4)	0.018 (3)	0.010 (3)	−0.024 (3)
C62	0.055 (4)	0.119 (7)	0.074 (5)	0.033 (5)	0.018 (4)	−0.011 (5)
C63	0.089 (6)	0.085 (6)	0.085 (6)	0.024 (5)	0.027 (5)	−0.037 (5)
C64	0.072 (5)	0.122 (7)	0.052 (4)	0.009 (5)	0.028 (4)	−0.023 (4)
C65	0.041 (3)	0.051 (4)	0.041 (3)	−0.003 (3)	0.011 (3)	−0.017 (3)
C66	0.042 (3)	0.083 (5)	0.060 (4)	0.006 (3)	−0.003 (3)	−0.010 (4)
C67	0.051 (5)	0.124 (9)	0.195 (12)	−0.015 (5)	−0.037 (6)	0.047 (9)
C68	0.200 (14)	0.30 (2)	0.037 (5)	0.154 (14)	0.004 (6)	0.014 (8)
C69	0.079 (6)	0.079 (6)	0.164 (10)	0.006 (5)	0.012 (6)	0.033 (7)
C70	0.044 (3)	0.076 (5)	0.038 (3)	−0.014 (3)	0.010 (3)	0.000 (3)
C71	0.080 (5)	0.129 (8)	0.055 (4)	−0.033 (5)	0.029 (4)	0.002 (5)
C75	0.037 (3)	0.049 (3)	0.036 (3)	−0.003 (2)	0.014 (2)	−0.007 (2)
C76	0.041 (3)	0.052 (4)	0.058 (4)	0.001 (3)	0.002 (3)	0.000 (3)
C77	0.102 (6)	0.096 (6)	0.049 (4)	0.029 (5)	−0.013 (4)	−0.016 (4)
C78	0.047 (4)	0.058 (4)	0.075 (5)	0.006 (3)	0.006 (3)	0.006 (4)
C79	0.038 (4)	0.068 (5)	0.153 (9)	0.001 (3)	0.016 (4)	0.023 (5)
C80	0.056 (3)	0.027 (3)	0.039 (3)	−0.004 (2)	0.006 (3)	0.003 (2)
C81	0.054 (4)	0.040 (3)	0.062 (4)	−0.011 (3)	0.006 (3)	−0.004 (3)
C82	0.060 (5)	0.114 (7)	0.083 (6)	−0.007 (5)	−0.013 (4)	−0.010 (5)
C83	0.073 (5)	0.092 (6)	0.103 (7)	−0.044 (5)	0.032 (5)	−0.014 (5)
C84	0.097 (7)	0.037 (4)	0.182 (11)	−0.018 (4)	0.027 (7)	0.004 (5)
C85	0.046 (3)	0.034 (3)	0.032 (3)	−0.006 (2)	0.008 (2)	0.003 (2)
C86	0.069 (4)	0.050 (4)	0.034 (4)	0.007 (3)	−0.003 (3)	0.011 (3)
C87	0.063 (6)	0.100 (8)	0.036 (4)	0.029 (5)	−0.005 (4)	0.005 (5)
C88	0.157 (13)	0.038 (6)	0.134 (12)	−0.001 (7)	−0.076 (10)	0.017 (6)
C89	0.085 (8)	0.128 (11)	0.062 (6)	0.065 (8)	0.007 (5)	0.011 (6)
C86A	0.069 (4)	0.050 (4)	0.034 (4)	0.007 (3)	−0.003 (3)	0.011 (3)

Geometric parameters (Å, º)

Cr1—O81	1.966 (4)	C11A—C14A	1.517 (3)
Cr1—F8	1.972 (3)	C11A—C13A	1.520 (3)
Cr1—F1	1.981 (3)	C15—C16A	1.48 (2)
Cr1—O10	1.988 (4)	C15—C16	1.515 (7)
Cr1—O11	2.001 (4)	C16—C19	1.517 (3)
Cr1—O83	2.003 (3)	C16—C18	1.517 (3)
Cr2—F1	1.906 (3)	C16—C17	1.517 (3)
Cr2—F2	1.924 (3)	C16A—C19A	1.518 (3)
Cr2—O12	1.932 (4)	C16A—C18A	1.518 (3)
Cr2—O20	1.952 (4)	C16A—C17A	1.518 (3)
Cr2—O22	1.955 (3)	C20—C21	1.513 (7)
Cr2—O13	1.955 (3)	C21—C24	1.516 (3)
Cr3—F2	1.930 (3)	C21—C23	1.516 (3)
Cr3—F3	1.931 (3)	C21—C22	1.516 (3)
Cr3—O32	1.951 (4)	C25—C26	1.525 (7)
Cr3—O21	1.951 (4)	C26—C29	1.514 (3)
Cr3—O30	1.955 (4)	C26—C28	1.515 (3)
Cr3—O23	1.963 (4)	C26—C27	1.518 (3)
Cr4—F4	1.918 (3)	C30—C31	1.502 (8)
Cr4—F3	1.925 (3)	C31—C34	1.515 (3)
Cr4—O40	1.940 (4)	C31—C32	1.515 (3)
Cr4—O42	1.947 (4)	C31—C33	1.516 (3)
Cr4—O31	1.949 (4)	C35—C36	1.499 (8)
Cr4—O33	1.960 (4)	C35—C36A	1.73 (2)
Cr5—F5	1.947 (3)	C36—C39	1.517 (3)
Cr5—F4	1.970 (3)	C36—C38	1.517 (3)
Cr5—O50	1.971 (4)	C36—C37	1.518 (3)
Cr5—O43	1.971 (5)	C36A—C37A	1.518 (3)
Cr5—O52	1.976 (5)	C36A—C39A	1.518 (3)
Cr5—O41	2.001 (4)	C36A—C38A	1.519 (3)
Cr6—O53	1.943 (5)	C40—C41	1.513 (8)
Cr6—F5	1.974 (3)	C41—C43	1.513 (3)
Cr6—F6	1.978 (3)	C41—C44	1.514 (3)
Cr6—O51	1.985 (4)	C41—C44A	1.518 (3)
Cr6—O62	1.989 (5)	C41—C42A	1.518 (3)
Cr6—O60	1.989 (4)	C41—C43A	1.519 (3)
Cr7—F6	1.929 (3)	C41—C42	1.521 (3)
Cr7—O61	1.949 (4)	C45—C46	1.511 (7)
Cr7—F7	1.954 (3)	C46—C48	1.514 (3)
Cr7—O72	1.966 (5)	C46—C49	1.515 (3)
Cr7—O63	1.968 (4)	C46—C49A	1.517 (3)
Cr7—O70	1.981 (4)	C46—C47A	1.517 (3)
Cr8—F7	1.933 (3)	C46—C47	1.518 (3)
Cr8—F8	1.933 (3)	C46—C48A	1.518 (3)
Cr8—O73	1.942 (4)	C50—C51	1.503 (8)
Cr8—O80	1.956 (4)	C51—C54A	1.514 (3)
Cr8—O71	1.961 (4)	C51—C53	1.517 (3)
Cr8—O82	1.965 (4)	C51—C54B	1.517 (3)
F1—N1	2.885 (14)	C51—C52C	1.517 (3)
F1—N1B	3.783 (16)	C51—C52A	1.517 (3)
F1—N1A	3.87 (2)	C51—C52B	1.517 (3)
F2—N1	3.326 (13)	C51—C54	1.518 (3)
F2—N1A	3.59 (3)	C51—C53A	1.518 (3)
F2—N1B	3.913 (15)	C51—C52	1.519 (3)
F3—N1A	3.09 (3)	C51—C53B	1.520 (3)
F3—N1B	3.622 (17)	C51—C53C	1.520 (3)
F3—N1	3.663 (13)	C55—C56	1.540 (8)
F4—N1A	2.72 (3)	C56—C57	1.515 (3)
F4—N1B	3.234 (18)	C56—C59	1.517 (3)
F4—N1	3.848 (13)	C56—C58	1.520 (3)
F5—N1A	2.78 (2)	C60—C61	1.509 (7)
F5—N1B	2.835 (17)	C61—C63	1.515 (3)
F5—N1	3.766 (14)	C61—C64	1.516 (3)
F6—N1B	2.772 (15)	C61—C62	1.517 (3)
F6—N1A	3.16 (3)	C65—C66	1.495 (8)
F6—N1	3.407 (14)	C66—C68	1.513 (3)
F7—N1	3.002 (13)	C66—C67	1.516 (3)
F7—N1B	3.036 (18)	C66—C69	1.518 (3)
F7—N1A	3.63 (3)	C70—C71	1.517 (8)
F8—N1	2.774 (13)	C71—C72A	1.511 (3)
F8—N1B	3.507 (18)	C71—C73	1.514 (3)
O10—C15	1.266 (7)	C71—C74	1.516 (3)
O11—C10	1.265 (6)	C71—C73A	1.521 (3)
O12—C10	1.247 (6)	C71—C74A	1.527 (3)
O13—C15	1.258 (6)	C71—C72	1.528 (3)
O20—C20	1.249 (7)	C75—C76	1.503 (7)
O21—C20	1.262 (7)	C76—C78	1.516 (3)
O22—C25	1.259 (6)	C76—C77	1.517 (3)
O23—C25	1.240 (7)	C76—C79	1.518 (3)
O30—C30	1.273 (7)	C80—C81	1.493 (7)
O31—C30	1.256 (7)	C81—C84	1.515 (3)
O32—C35	1.250 (8)	C81—C82	1.515 (3)
O33—C35	1.264 (7)	C81—C83	1.516 (3)
O40—C45	1.257 (6)	C85—C86	1.514 (9)
O41—C45	1.254 (6)	C85—C86A	1.59 (4)
O42—C40	1.265 (7)	C86—C88	1.519 (3)
O43—C40	1.250 (8)	C86—C87	1.519 (3)
O50—C55	1.268 (8)	C86—C89	1.522 (3)
O51—C55	1.240 (9)	C86A—C88A	1.32 (6)
O52—C50	1.279 (9)	C86A—C87A	1.51 (5)
O53—C50	1.245 (10)	C86A—C89A	1.64 (5)
O60—C60	1.251 (7)	C4—C3	1.435 (12)
O61—C60	1.260 (7)	C3—N1	1.411 (10)
O62—C65	1.265 (7)	N1—C1	1.411 (10)
O63—C65	1.258 (7)	C1—C2	1.435 (12)
O70—C75	1.253 (6)	C4A—C3A	1.435 (12)
O71—C75	1.261 (7)	C3A—N1A	1.411 (10)
O72—C70	1.270 (8)	N1A—C1A	1.411 (10)
O73—C70	1.253 (8)	C1A—C2A	1.435 (12)
O80—C80	1.264 (6)	C4B—C3B	1.435 (12)
O81—C80	1.266 (7)	C3B—N1B	1.411 (10)
O82—C85	1.257 (7)	N1B—C1B	1.411 (10)
O83—C85	1.256 (6)	C1B—C2B	1.435 (12)
C10—C11	1.502 (9)	O99—O99^i	1.415 (16)
C11—C13	1.514 (3)	O99—C99	1.463 (17)
C11—C14	1.517 (3)	C99—O98	1.17 (2)
C11—C12	1.518 (3)	C99—C98	1.36 (3)
C11A—C12A	1.517 (3)
O81—Cr1—F8	89.64 (15)	C37A—C36A—C38A	109.5 (3)
O81—Cr1—F1	175.15 (16)	C39A—C36A—C38A	109.5 (3)
F8—Cr1—F1	85.64 (12)	C37A—C36A—C35	100.6 (16)
O81—Cr1—O10	90.57 (16)	C39A—C36A—C35	112.4 (19)
F8—Cr1—O10	91.30 (13)	C38A—C36A—C35	115.1 (17)
F1—Cr1—O10	88.40 (13)	O43—C40—O42	126.0 (5)
O81—Cr1—O11	92.27 (16)	O43—C40—C41	120.7 (6)
F8—Cr1—O11	177.52 (15)	O42—C40—C41	113.3 (6)
F1—Cr1—O11	92.47 (13)	C40—C41—C43	109.6 (5)
O10—Cr1—O11	90.25 (15)	C40—C41—C44	109.7 (5)
O81—Cr1—O83	92.12 (16)	C43—C41—C44	110.2 (3)
F8—Cr1—O83	90.72 (13)	C40—C41—C44A	118 (3)
F1—Cr1—O83	89.09 (14)	C40—C41—C42A	118 (3)
O10—Cr1—O83	176.65 (16)	C44A—C41—C42A	109.5 (3)
O11—Cr1—O83	87.64 (15)	C40—C41—C43A	90 (3)
F1—Cr2—F2	89.13 (12)	C44A—C41—C43A	109.4 (3)
F1—Cr2—O12	91.68 (14)	C42A—C41—C43A	109.4 (3)
F2—Cr2—O12	178.41 (14)	C40—C41—C42	108.5 (5)
F1—Cr2—O20	178.66 (14)	C43—C41—C42	109.5 (3)
F2—Cr2—O20	92.21 (14)	C44—C41—C42	109.4 (3)
O12—Cr2—O20	86.99 (16)	O41—C45—O40	126.2 (5)
F1—Cr2—O22	88.38 (13)	O41—C45—C46	117.9 (5)
F2—Cr2—O22	89.84 (14)	O40—C45—C46	115.9 (5)
O12—Cr2—O22	88.82 (15)	C45—C46—C48	107.2 (4)
O20—Cr2—O22	91.76 (15)	C45—C46—C49	111.8 (4)
F1—Cr2—O13	92.74 (13)	C48—C46—C49	110.0 (3)
F2—Cr2—O13	89.45 (14)	C45—C46—C49A	110.0 (16)
O12—Cr2—O13	91.87 (15)	C45—C46—C47A	113.5 (16)
O20—Cr2—O13	87.14 (15)	C49A—C46—C47A	109.6 (3)
O22—Cr2—O13	178.67 (16)	C45—C46—C47	108.2 (5)
F2—Cr3—F3	87.31 (12)	C48—C46—C47	109.8 (3)
F2—Cr3—O32	89.01 (16)	C49—C46—C47	109.7 (3)
F3—Cr3—O32	89.64 (15)	C45—C46—C48A	104.5 (16)
F2—Cr3—O21	90.94 (15)	C49A—C46—C48A	109.6 (3)
F3—Cr3—O21	178.22 (16)	C47A—C46—C48A	109.6 (3)
O32—Cr3—O21	90.00 (18)	O53—C50—O52	125.3 (6)
F2—Cr3—O30	178.44 (17)	O53—C50—C51	117.4 (7)
F3—Cr3—O30	93.27 (15)	O52—C50—C51	117.3 (7)
O32—Cr3—O30	92.44 (19)	C50—C51—C54A	109.2 (7)
O21—Cr3—O30	88.49 (17)	C50—C51—C53	108.3 (7)
F2—Cr3—O23	91.79 (14)	C50—C51—C54B	109.4 (7)
F3—Cr3—O23	88.28 (14)	C50—C51—C52C	107.8 (7)
O32—Cr3—O23	177.73 (16)	C50—C51—C52A	107.5 (8)
O21—Cr3—O23	92.11 (17)	C54A—C51—C52A	110.0 (2)
O30—Cr3—O23	86.78 (18)	C50—C51—C52B	108.0 (8)
F4—Cr4—F3	88.81 (13)	C54B—C51—C52B	109.7 (2)
F4—Cr4—O40	90.65 (14)	C50—C51—C54	110.3 (8)
F3—Cr4—O40	89.75 (14)	C53—C51—C54	109.7 (2)
F4—Cr4—O42	93.45 (16)	C50—C51—C53A	111.0 (7)
F3—Cr4—O42	177.74 (17)	C54A—C51—C53A	109.6 (2)
O40—Cr4—O42	90.19 (16)	C52A—C51—C53A	109.4 (2)
F4—Cr4—O31	178.53 (16)	C50—C51—C52	109.6 (8)
F3—Cr4—O31	90.67 (15)	C53—C51—C52	109.5 (2)
O40—Cr4—O31	87.98 (17)	C54—C51—C52	109.3 (2)
O42—Cr4—O31	87.07 (18)	C50—C51—C53B	110.9 (8)
F4—Cr4—O33	89.12 (16)	C54B—C51—C53B	109.5 (2)
F3—Cr4—O33	90.97 (14)	C52B—C51—C53B	109.4 (2)
O40—Cr4—O33	179.25 (17)	C50—C51—C53C	109.9 (8)
O42—Cr4—O33	89.11 (16)	C52C—C51—C53C	109.6 (2)
O31—Cr4—O33	92.26 (18)	O51—C55—O50	127.2 (6)
F5—Cr5—F4	86.90 (13)	O51—C55—C56	115.4 (6)
F5—Cr5—O50	90.22 (16)	O50—C55—C56	117.3 (7)
F4—Cr5—O50	88.45 (16)	C57—C56—C59	109.8 (3)
F5—Cr5—O43	177.30 (17)	C57—C56—C58	109.4 (3)
F4—Cr5—O43	90.55 (17)	C59—C56—C58	109.3 (3)
O50—Cr5—O43	90.59 (18)	C57—C56—C55	111.5 (7)
F5—Cr5—O52	92.89 (17)	C59—C56—C55	108.4 (6)
F4—Cr5—O52	178.38 (16)	C58—C56—C55	108.3 (5)
O50—Cr5—O52	93.16 (19)	O60—C60—O61	125.2 (5)
O43—Cr5—O52	89.6 (2)	O60—C60—C61	119.4 (5)
F5—Cr5—O41	90.62 (15)	O61—C60—C61	115.4 (5)
F4—Cr5—O41	91.05 (14)	C60—C61—C63	110.5 (5)
O50—Cr5—O41	179.0 (2)	C60—C61—C64	108.6 (5)
O43—Cr5—O41	88.54 (17)	C63—C61—C64	109.9 (3)
O52—Cr5—O41	87.35 (17)	C60—C61—C62	108.1 (4)
O53—Cr6—F5	90.80 (19)	C63—C61—C62	109.9 (3)
O53—Cr6—F6	177.2 (2)	C64—C61—C62	109.8 (3)
F5—Cr6—F6	86.71 (12)	O63—C65—O62	124.4 (6)
O53—Cr6—O51	93.1 (2)	O63—C65—C66	117.2 (6)
F5—Cr6—O51	90.63 (16)	O62—C65—C66	118.3 (5)
F6—Cr6—O51	88.12 (16)	C65—C66—C68	107.6 (5)
O53—Cr6—O62	89.86 (19)	C65—C66—C67	111.1 (5)
F5—Cr6—O62	90.15 (15)	C68—C66—C67	110.1 (3)
F6—Cr6—O62	88.94 (15)	C65—C66—C69	108.6 (5)
O51—Cr6—O62	176.91 (18)	C68—C66—C69	109.8 (3)
O53—Cr6—O60	90.4 (2)	C67—C66—C69	109.6 (3)
F5—Cr6—O60	177.40 (16)	O73—C70—O72	125.7 (6)
F6—Cr6—O60	92.14 (15)	O73—C70—C71	116.8 (6)
O51—Cr6—O60	87.0 (2)	O72—C70—C71	117.5 (6)
O62—Cr6—O60	92.16 (19)	C73—C71—C74	110.1 (3)
F6—Cr7—O61	91.26 (17)	C72A—C71—C70	120.7 (9)
F6—Cr7—F7	86.24 (12)	C73—C71—C70	115.9 (8)
O61—Cr7—F7	176.61 (17)	C74—C71—C70	111.5 (7)
F6—Cr7—O72	178.69 (17)	C72A—C71—C73A	109.8 (3)
O61—Cr7—O72	89.60 (19)	C70—C71—C73A	107.6 (9)
F7—Cr7—O72	92.93 (16)	C72A—C71—C74A	109.4 (3)
F6—Cr7—O63	92.58 (15)	C70—C71—C74A	99.9 (8)
O61—Cr7—O63	93.50 (17)	C73A—C71—C74A	108.6 (3)
F7—Cr7—O63	88.90 (15)	C73—C71—C72	109.1 (3)
O72—Cr7—O63	86.37 (17)	C74—C71—C72	108.8 (3)
F6—Cr7—O70	89.27 (15)	C70—C71—C72	101.0 (8)
O61—Cr7—O70	88.12 (16)	O70—C75—O71	125.6 (5)
F7—Cr7—O70	89.55 (14)	O70—C75—C76	119.0 (5)
O72—Cr7—O70	91.75 (17)	O71—C75—C76	115.3 (5)
O63—Cr7—O70	177.51 (18)	C75—C76—C78	111.8 (4)
F7—Cr8—F8	87.96 (12)	C75—C76—C77	108.4 (4)
F7—Cr8—O73	90.59 (15)	C78—C76—C77	109.7 (3)
F8—Cr8—O73	178.46 (16)	C75—C76—C79	107.5 (4)
F7—Cr8—O80	178.07 (15)	C78—C76—C79	109.7 (3)
F8—Cr8—O80	93.19 (14)	C77—C76—C79	109.7 (3)
O73—Cr8—O80	88.27 (17)	O80—C80—O81	124.9 (5)
F7—Cr8—O71	91.77 (14)	O80—C80—C81	117.5 (5)
F8—Cr8—O71	88.63 (14)	O81—C80—C81	117.6 (5)
O73—Cr8—O71	91.95 (17)	C80—C81—C84	106.3 (4)
O80—Cr8—O71	86.71 (16)	C80—C81—C82	109.8 (5)
F7—Cr8—O82	90.04 (14)	C84—C81—C82	109.9 (3)
F8—Cr8—O82	90.54 (14)	C80—C81—C83	111.0 (4)
O73—Cr8—O82	88.92 (17)	C84—C81—C83	109.9 (3)
O80—Cr8—O82	91.50 (16)	C82—C81—C83	109.9 (3)
O71—Cr8—O82	177.98 (16)	O83—C85—O82	125.4 (5)
Cr2—F1—Cr1	122.21 (13)	O83—C85—C86	115.3 (5)
Cr2—F1—N1	118.6 (3)	O82—C85—C86	119.3 (5)
Cr1—F1—N1	106.3 (3)	C85—C86—C88	108.4 (6)
Cr2—F2—Cr3	122.66 (16)	C85—C86—C87	112.0 (5)
Cr2—F2—N1	101.1 (2)	C88—C86—C87	109.5 (3)
Cr3—F2—N1	120.8 (3)	C85—C86—C89	108.8 (5)
Cr4—F3—Cr3	123.35 (15)	C88—C86—C89	109.1 (3)
Cr4—F3—N1	117.9 (2)	C87—C86—C89	109.0 (3)
Cr3—F3—N1	107.3 (2)	C88A—C86A—C87A	122 (4)
Cr4—F4—Cr5	122.38 (14)	C88A—C86A—C85	100 (3)
Cr4—F4—N1	110.8 (2)	C87A—C86A—C85	110 (3)
Cr5—F4—N1	113.3 (2)	C88A—C86A—C89A	113 (3)
Cr5—F5—Cr6	121.72 (15)	C87A—C86A—C89A	104 (3)
Cr5—F5—N1	117.2 (2)	C85—C86A—C89A	107 (3)
Cr6—F5—N1	107.0 (2)	N1—C3—C4	120.2 (19)
Cr7—F6—Cr6	121.41 (15)	C1—N1—C3	126.0 (17)
Cr7—F6—N1	104.1 (2)	C1—N1—F8	108.3 (12)
Cr6—F6—N1	120.8 (2)	C3—N1—F8	125.5 (12)
Cr8—F7—Cr7	121.90 (15)	C1—N1—F1	111.4 (15)
Cr8—F7—N1	103.3 (3)	C3—N1—F1	96.0 (14)
Cr7—F7—N1	119.1 (3)	F8—N1—F1	56.7 (3)
Cr8—F8—Cr1	121.94 (15)	C1—N1—F7	119.2 (12)
Cr8—F8—N1	111.9 (3)	C3—N1—F7	96.5 (12)
Cr1—F8—N1	110.7 (3)	F8—N1—F7	55.2 (2)
C15—O10—Cr1	128.6 (3)	F1—N1—F7	103.4 (4)
C10—O11—Cr1	133.4 (3)	C1—N1—F2	73.8 (13)
C10—O12—Cr2	130.3 (3)	C3—N1—F2	92.1 (13)
C15—O13—Cr2	135.1 (3)	F8—N1—F2	99.8 (4)
C20—O20—Cr2	135.5 (4)	F1—N1—F2	50.7 (2)
C20—O21—Cr3	129.3 (4)	F7—N1—F2	153.6 (5)
C25—O22—Cr2	129.8 (4)	C1—N1—F6	83.7 (14)
C25—O23—Cr3	133.9 (3)	C3—N1—F6	94.0 (15)
C30—O30—Cr3	134.0 (4)	F8—N1—F6	95.7 (4)
C30—O31—Cr4	132.1 (4)	F1—N1—F6	151.1 (4)
C35—O32—Cr3	129.8 (4)	F7—N1—F6	48.4 (2)
C35—O33—Cr4	134.3 (4)	F2—N1—F6	155.7 (4)
C45—O40—Cr4	126.7 (3)	C1—N1—F3	72.9 (9)
C45—O41—Cr5	135.1 (3)	C3—N1—F3	62.1 (10)
C40—O42—Cr4	135.5 (4)	F8—N1—F3	143.6 (5)
C40—O43—Cr5	128.0 (4)	F1—N1—F3	88.3 (3)
C55—O50—Cr5	128.3 (4)	F7—N1—F3	156.9 (4)
C55—O51—Cr6	135.1 (4)	F2—N1—F3	44.51 (17)
C50—O52—Cr5	133.6 (4)	F6—N1—F3	120.2 (4)
C50—O53—Cr6	131.7 (5)	C1—N1—F5	79.3 (14)
C60—O60—Cr6	133.1 (4)	C3—N1—F5	63.7 (14)
C60—O61—Cr7	130.4 (4)	F8—N1—F5	139.1 (4)
C65—O62—Cr6	130.2 (4)	F1—N1—F5	158.9 (4)
C65—O63—Cr7	135.4 (4)	F7—N1—F5	85.5 (3)
C75—O70—Cr7	128.0 (4)	F2—N1—F5	120.6 (4)
C75—O71—Cr8	135.3 (3)	F6—N1—F5	44.11 (18)
C70—O72—Cr7	132.8 (4)	F3—N1—F5	77.3 (3)
C70—O73—Cr8	129.9 (4)	C1—N1—F4	55.4 (11)
C80—O80—Cr8	133.4 (4)	C3—N1—F4	71.1 (10)
C80—O81—Cr1	129.9 (4)	F8—N1—F4	163.2 (4)
C85—O82—Cr8	128.2 (3)	F1—N1—F4	129.4 (4)
C85—O83—Cr1	135.9 (4)	F7—N1—F4	126.1 (4)
O12—C10—O11	125.4 (5)	F2—N1—F4	80.3 (3)
O12—C10—C11	114.0 (5)	F6—N1—F4	79.5 (3)
O11—C10—C11	120.3 (5)	F3—N1—F4	41.87 (15)
C10—C11—C13	107.4 (6)	F5—N1—F4	41.43 (16)
C10—C11—C14	112.2 (6)	N1—C1—C2	120.8 (18)
C13—C11—C14	110.0 (3)	N1A—C3A—C4A	122 (3)
C10—C11—C12	108.0 (6)	C3A—N1A—C1A	125 (2)
C13—C11—C12	109.8 (3)	F4—N1A—F5	58.7 (5)
C14—C11—C12	109.6 (3)	F4—N1A—F3	54.7 (5)
C12A—C11A—C14A	109.7 (3)	F5—N1A—F3	104.6 (8)
C12A—C11A—C13A	109.4 (3)	F4—N1A—F6	104.3 (7)
C14A—C11A—C13A	109.4 (3)	F5—N1A—F6	53.9 (5)
O13—C15—O10	125.7 (5)	F3—N1A—F6	157.9 (8)
O13—C15—C16	116.7 (5)	F4—N1A—F2	93.6 (8)
O10—C15—C16	117.6 (5)	F5—N1A—F2	150.4 (10)
C15—C16—C19	107.6 (5)	F3—N1A—F2	46.3 (4)
C15—C16—C18	108.3 (5)	F6—N1A—F2	154.0 (7)
C19—C16—C18	109.7 (3)	F4—N1A—F7	148.9 (9)
C15—C16—C17	111.8 (5)	F5—N1A—F7	91.6 (8)
C19—C16—C17	109.8 (3)	F3—N1A—F7	153.3 (7)
C18—C16—C17	109.6 (3)	F6—N1A—F7	45.4 (4)
C15—C16A—C19A	107 (2)	F2—N1A—F7	117.2 (6)
C15—C16A—C18A	112 (2)	F4—N1A—F1	135.0 (10)
C19A—C16A—C18A	109.5 (3)	F5—N1A—F1	159.6 (8)
C15—C16A—C17A	110 (2)	F3—N1A—F1	81.9 (6)
C19A—C16A—C17A	109.5 (3)	F6—N1A—F1	120.0 (8)
C18A—C16A—C17A	109.5 (3)	F2—N1A—F1	42.0 (3)
O20—C20—O21	124.9 (5)	F7—N1A—F1	76.1 (5)
O20—C20—C21	118.1 (5)	N1A—C1A—C2A	122 (3)
O21—C20—C21	117.0 (5)	N1B—C3B—C4B	121 (2)
C20—C21—C24	108.6 (4)	C3B—N1B—C1B	124.1 (19)
C20—C21—C23	107.5 (4)	F6—N1B—F5	57.9 (3)
C24—C21—C23	109.8 (3)	F6—N1B—F7	54.2 (3)
C20—C21—C22	111.1 (4)	F5—N1B—F7	103.9 (5)
C24—C21—C22	109.9 (3)	F6—N1B—F4	101.2 (5)
C23—C21—C22	109.9 (3)	F5—N1B—F4	52.2 (3)
O23—C25—O22	125.7 (5)	F7—N1B—F4	154.8 (5)
O23—C25—C26	116.9 (5)	F6—N1B—F8	93.6 (5)
O22—C25—C26	117.4 (5)	F5—N1B—F8	150.6 (6)
C29—C26—C28	110.2 (3)	F7—N1B—F8	47.8 (3)
C29—C26—C27	109.7 (3)	F4—N1B—F8	152.8 (5)
C28—C26—C27	109.7 (3)	F6—N1B—F3	146.7 (6)
C29—C26—C25	111.1 (4)	F5—N1B—F3	91.1 (5)
C28—C26—C25	106.0 (4)	F7—N1B—F3	157.5 (5)
C27—C26—C25	110.2 (4)	F4—N1B—F3	45.7 (2)
O31—C30—O30	124.4 (6)	F8—N1B—F3	118.3 (4)
O31—C30—C31	117.9 (5)	F6—N1B—F1	136.3 (6)
O30—C30—C31	117.7 (5)	F5—N1B—F1	162.3 (5)
C30—C31—C34	110.4 (5)	F7—N1B—F1	84.6 (4)
C30—C31—C32	110.0 (4)	F4—N1B—F1	120.6 (5)
C34—C31—C32	110.0 (3)	F8—N1B—F1	43.1 (2)
C30—C31—C33	106.7 (5)	F3—N1B—F1	76.7 (3)
C34—C31—C33	109.9 (3)	F6—N1B—F2	159.6 (4)
C32—C31—C33	109.8 (3)	F5—N1B—F2	131.3 (6)
O32—C35—O33	126.5 (6)	F7—N1B—F2	124.4 (5)
O32—C35—C36	116.3 (5)	F4—N1B—F2	80.4 (4)
O33—C35—C36	116.9 (6)	F8—N1B—F2	78.0 (3)
C35—C36—C39	107.9 (5)	F3—N1B—F2	41.21 (18)
C35—C36—C38	109.9 (5)	F1—N1B—F2	40.84 (17)
C39—C36—C38	109.8 (3)	N1B—C1B—C2B	119 (2)
C35—C36—C37	110.2 (5)	O99^i—O99—C99	112.1 (13)
C39—C36—C37	109.6 (3)	O98—C99—C98	142 (3)
C38—C36—C37	109.5 (3)	O98—C99—O99	110 (2)
C37A—C36A—C39A	109.5 (3)	C98—C99—O99	104.4 (18)

Symmetry code: (i) −x, −y, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···F1	0.97	1.94	2.885 (14)	165
N1—H1A···F2	0.97	2.86	3.326 (13)	111
N1—H1B···F7	0.97	2.07	3.002 (13)	160
N1—H1A···F8	0.97	2.27	2.774 (13)	112
N1A—H1A1···F4	0.97	2.06	2.72 (3)	124
N1A—H1A2···F5	0.97	1.88	2.78 (2)	152
N1A—H1A2···F6	0.97	2.47	3.16 (3)	128
N1B—H1B1···F4	0.97	2.55	3.234 (18)	128
N1B—H1B1···F5	0.97	1.91	2.835 (17)	159
N1B—H1B2···F6	0.97	2.13	2.772 (15)	122
N1B—H1B2···F7	0.97	2.11	3.036 (18)	159

(cr7fe)

Crystal data

C85.40H157.49Cr7.02F8Fe0.98NO33.50	Z = 4
Mr = 2308.00	F(000) = 4843
Monoclinic, P21/c	Dx = 1.267 Mg m^−3
a = 25.0491 (15) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.6301 (10) Å	µ = 0.80 mm^−1
c = 30.9272 (18) Å	T = 120 K
β = 110.183 (1)°	0.50 × 0.38 × 0.15 mm
V = 12092.2 (12) Å^3

Data collection

Bruker APEX2 diffractometer	θmax = 26.4°, θmin = 3.5°
24566 independent reflections	h = ?→?
16109 reflections with I > 2σ(I)	k = ?→?
Rint = 0.065	l = ?→?

Refinement

Refinement on F^2	207 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.059	H-atom parameters constrained
wR(F^2) = 0.180	w = 1/[σ^2(Fo^2) + (0.0906P)^2 + 24.6102P] where P = (Fo^2 + 2Fc^2)/3
S = 0.97	(Δ/σ)max = 0.004
24566 reflections	Δρmax = 1.39 e Å^−3
1294 parameters	Δρmin = −0.82 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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cr1	0.17035 (3)	0.29766 (4)	0.80807 (2)	0.0335 (3)	0.71 (3)
Fe1	0.17035 (3)	0.29766 (4)	0.80807 (2)	0.0335 (3)	0.29 (3)
Cr2	0.27038 (3)	0.35081 (4)	0.76181 (2)	0.0311 (3)	0.89 (2)
Fe2	0.27038 (3)	0.35081 (4)	0.76181 (2)	0.0311 (3)	0.11 (2)
Cr3	0.34050 (3)	0.52303 (4)	0.75652 (2)	0.03784 (17)
Cr4	0.37934 (3)	0.68423 (4)	0.82841 (2)	0.03657 (16)
Cr5	0.32861 (3)	0.77343 (4)	0.90564 (2)	0.0393 (3)	0.83 (3)
Fe5	0.32861 (3)	0.77343 (4)	0.90564 (2)	0.0393 (3)	0.17 (3)
Cr6	0.25376 (3)	0.70111 (4)	0.97109 (2)	0.0407 (3)	0.67 (3)
Fe6	0.25376 (3)	0.70111 (4)	0.97109 (2)	0.0407 (3)	0.33 (3)
Cr7	0.16010 (3)	0.54633 (4)	0.95759 (2)	0.03653 (16)
Cr8	0.14596 (3)	0.36494 (4)	0.90383 (2)	0.0340 (3)	0.92 (3)
Fe8	0.14596 (3)	0.36494 (4)	0.90383 (2)	0.0340 (3)	0.08 (3)
F1	0.24131 (9)	0.35252 (13)	0.81155 (7)	0.0333 (5)
F2	0.27818 (9)	0.46642 (13)	0.76620 (7)	0.0353 (5)
F3	0.35384 (10)	0.57441 (14)	0.81533 (7)	0.0375 (5)
F4	0.31936 (9)	0.70219 (14)	0.85299 (8)	0.0393 (5)
F5	0.30223 (10)	0.68415 (13)	0.93381 (8)	0.0401 (6)
F6	0.20201 (9)	0.61980 (14)	0.93258 (8)	0.0373 (5)
F7	0.18983 (9)	0.46051 (14)	0.92919 (7)	0.0359 (5)
F8	0.16019 (9)	0.38514 (13)	0.84703 (7)	0.0350 (5)
O10	0.13011 (12)	0.35992 (17)	0.75135 (10)	0.0381 (7)
O11	0.18325 (12)	0.20852 (17)	0.77006 (10)	0.0389 (7)
O12	0.26464 (12)	0.23468 (17)	0.75743 (10)	0.0390 (7)
O13	0.19412 (11)	0.36404 (17)	0.71546 (9)	0.0342 (6)
O20	0.29936 (12)	0.34621 (18)	0.71076 (9)	0.0382 (7)
O21	0.32496 (14)	0.4697 (2)	0.69703 (10)	0.0509 (8)
O22	0.34704 (12)	0.33931 (18)	0.80739 (9)	0.0384 (7)
O23	0.39498 (12)	0.43884 (18)	0.78904 (10)	0.0400 (7)
O30	0.40455 (14)	0.5776 (2)	0.74681 (10)	0.0515 (8)
O31	0.44120 (13)	0.6643 (2)	0.80498 (11)	0.0493 (8)
O32	0.28780 (14)	0.60951 (19)	0.72637 (10)	0.0517 (8)
O33	0.32767 (14)	0.71901 (19)	0.76764 (10)	0.0492 (8)
O40	0.43081 (12)	0.65145 (18)	0.88880 (10)	0.0423 (7)
O41	0.40945 (12)	0.73809 (18)	0.93611 (10)	0.0421 (7)
O42	0.40740 (13)	0.79468 (19)	0.84045 (11)	0.0473 (8)
O43	0.35610 (13)	0.86078 (18)	0.87593 (13)	0.0527 (8)
O50	0.24949 (14)	0.80952 (19)	0.87468 (12)	0.0520 (8)
O51	0.20892 (13)	0.78415 (19)	0.92768 (12)	0.0488 (8)
O52	0.33989 (14)	0.84361 (19)	0.95941 (13)	0.0550 (9)
O53	0.30727 (16)	0.7795 (2)	1.00924 (12)	0.0582 (9)
O60	0.20301 (13)	0.7210 (2)	1.00690 (11)	0.0495 (8)
O61	0.12958 (13)	0.6357 (2)	0.98281 (11)	0.0518 (8)
O62	0.29547 (12)	0.6151 (2)	1.01399 (11)	0.0464 (8)
O63	0.22589 (12)	0.53165 (19)	1.01496 (10)	0.0448 (7)
O70	0.09353 (12)	0.55669 (18)	0.90017 (10)	0.0437 (7)
O71	0.07534 (12)	0.42755 (18)	0.87898 (10)	0.0398 (7)
O72	0.11935 (13)	0.4704 (2)	0.98391 (10)	0.0490 (8)
O73	0.13321 (14)	0.3459 (2)	0.96165 (11)	0.0493 (8)
O80	0.09943 (12)	0.26985 (17)	0.87849 (10)	0.0404 (7)
O81	0.09790 (13)	0.25042 (18)	0.80626 (10)	0.0456 (7)
O82	0.21532 (13)	0.29907 (18)	0.92672 (9)	0.0415 (7)
O83	0.21383 (12)	0.23292 (17)	0.86319 (9)	0.0382 (7)
C10	0.22432 (18)	0.1893 (2)	0.75718 (13)	0.0354 (9)
C11	0.2240 (2)	0.1087 (4)	0.73471 (19)	0.0635 (9)*	0.658 (5)
C12	0.1838 (3)	0.1146 (5)	0.68502 (19)	0.0635 (9)*	0.658 (5)
H12A	0.1956	0.1593	0.6697	0.095*	0.329 (3)
H12B	0.1450	0.1240	0.6845	0.095*	0.329 (3)
H12C	0.1850	0.0643	0.6689	0.095*	0.329 (3)
H12D	0.1548	0.0724	0.6790	0.095*	0.329 (3)
H12E	0.2054	0.1077	0.6642	0.095*	0.329 (3)
H12F	0.1654	0.1674	0.6798	0.095*	0.329 (3)
C13	0.2021 (3)	0.0465 (5)	0.7604 (2)	0.0635 (9)*	0.658 (5)
H13A	0.1629	0.0598	0.7576	0.095*	0.329 (3)
H13B	0.2262	0.0464	0.7930	0.095*	0.329 (3)
H13C	0.2029	−0.0068	0.7471	0.095*	0.329 (3)
H13D	0.2318	0.0064	0.7742	0.095*	0.329 (3)
H13E	0.1685	0.0198	0.7388	0.095*	0.329 (3)
H13F	0.1917	0.0730	0.7847	0.095*	0.329 (3)
C14	0.2830 (2)	0.0852 (5)	0.7355 (3)	0.0635 (9)*	0.658 (5)
H14A	0.2970	0.1259	0.7191	0.095*	0.329 (3)
H14B	0.2811	0.0329	0.7203	0.095*	0.329 (3)
H14C	0.3090	0.0815	0.7674	0.095*	0.329 (3)
H14D	0.2944	0.0344	0.7521	0.095*	0.329 (3)
H14E	0.3103	0.1273	0.7509	0.095*	0.329 (3)
H14F	0.2825	0.0787	0.7038	0.095*	0.329 (3)
C11A	0.2279 (4)	0.0985 (6)	0.7463 (3)	0.0635 (9)*	0.342 (5)
C12A	0.1687 (4)	0.0632 (10)	0.7237 (4)	0.0635 (9)*	0.342 (5)
H12G	0.1463	0.0717	0.7438	0.095*	0.171 (3)
H12H	0.1717	0.0054	0.7188	0.095*	0.171 (3)
H12I	0.1499	0.0897	0.6940	0.095*	0.171 (3)
H12J	0.1656	0.0395	0.6939	0.095*	0.171 (3)
H12K	0.1402	0.1058	0.7190	0.095*	0.171 (3)
H12L	0.1621	0.0215	0.7437	0.095*	0.171 (3)
C13A	0.2577 (5)	0.0548 (9)	0.7916 (3)	0.0635 (9)*	0.342 (5)
H13G	0.2355	0.0608	0.8119	0.095*	0.171 (3)
H13H	0.2957	0.0778	0.8064	0.095*	0.171 (3)
H13I	0.2613	−0.0024	0.7854	0.095*	0.171 (3)
H13J	0.2928	0.0300	0.7906	0.095*	0.171 (3)
H13K	0.2326	0.0130	0.7961	0.095*	0.171 (3)
H13L	0.2670	0.0932	0.8171	0.095*	0.171 (3)
C14A	0.2621 (5)	0.0880 (10)	0.7145 (4)	0.0635 (9)*	0.342 (5)
H14G	0.2428	0.1156	0.6853	0.095*	0.171 (3)
H14H	0.2655	0.0306	0.7087	0.095*	0.171 (3)
H14I	0.3001	0.1111	0.7290	0.095*	0.171 (3)
H14J	0.2961	0.0559	0.7301	0.095*	0.171 (3)
H14K	0.2734	0.1409	0.7066	0.095*	0.171 (3)
H14L	0.2388	0.0605	0.6863	0.095*	0.171 (3)
C15	0.14467 (17)	0.3723 (2)	0.71682 (14)	0.0345 (9)
C16	0.09866 (17)	0.4005 (3)	0.67258 (15)	0.043 (3)	0.856 (9)
C17	0.0398 (2)	0.3963 (4)	0.6765 (2)	0.083 (3)	0.856 (9)
H17A	0.0112	0.4118	0.6470	0.125*	0.428 (4)
H17B	0.0380	0.4330	0.7007	0.125*	0.428 (4)
H17C	0.0324	0.3412	0.6842	0.125*	0.428 (4)
H17D	0.0432	0.3789	0.7076	0.125*	0.428 (4)
H17E	0.0164	0.3576	0.6539	0.125*	0.428 (4)
H17F	0.0220	0.4495	0.6704	0.125*	0.428 (4)
C18	0.1009 (3)	0.3470 (4)	0.63339 (19)	0.091 (3)	0.856 (9)
H18A	0.0702	0.3621	0.6049	0.137*	0.428 (4)
H18B	0.0961	0.2907	0.6407	0.137*	0.428 (4)
H18C	0.1377	0.3536	0.6292	0.137*	0.428 (4)
H18D	0.1324	0.3089	0.6450	0.137*	0.428 (4)
H18E	0.1066	0.3803	0.6092	0.137*	0.428 (4)
H18F	0.0650	0.3174	0.6207	0.137*	0.428 (4)
C19	0.1124 (3)	0.4867 (3)	0.6640 (3)	0.100 (3)	0.856 (9)
H19A	0.0834	0.5067	0.6358	0.150*	0.428 (4)
H19B	0.1498	0.4887	0.6605	0.150*	0.428 (4)
H19C	0.1128	0.5204	0.6901	0.150*	0.428 (4)
H19D	0.1473	0.5038	0.6884	0.150*	0.428 (4)
H19E	0.0809	0.5219	0.6637	0.150*	0.428 (4)
H19F	0.1179	0.4901	0.6341	0.150*	0.428 (4)
C16A	0.0996 (9)	0.3885 (13)	0.6720 (7)	0.050 (19)*	0.144 (9)
C17A	0.0645 (13)	0.3129 (13)	0.6543 (12)	0.055 (10)*	0.144 (9)
H17G	0.0429	0.2996	0.6744	0.083*	0.072 (4)
H17H	0.0899	0.2682	0.6541	0.083*	0.072 (4)
H17I	0.0381	0.3223	0.6229	0.083*	0.072 (4)
H17J	0.0711	0.2938	0.6265	0.083*	0.072 (4)
H17K	0.0241	0.3252	0.6468	0.083*	0.072 (4)
H17L	0.0758	0.2711	0.6780	0.083*	0.072 (4)
C18A	0.1235 (11)	0.4189 (17)	0.6360 (9)	0.045 (9)*	0.144 (9)
H18G	0.1459	0.3762	0.6286	0.068*	0.072 (4)
H18H	0.1479	0.4656	0.6482	0.068*	0.072 (4)
H18I	0.0922	0.4343	0.6081	0.068*	0.072 (4)
H18J	0.1114	0.4746	0.6280	0.068*	0.072 (4)
H18K	0.1094	0.3851	0.6084	0.068*	0.072 (4)
H18L	0.1652	0.4164	0.6485	0.068*	0.072 (4)
C19A	0.0620 (14)	0.4530 (16)	0.6816 (12)	0.063 (11)*	0.144 (9)
H19G	0.0462	0.4332	0.7045	0.095*	0.072 (4)
H19H	0.0308	0.4660	0.6530	0.095*	0.072 (4)
H19I	0.0846	0.5014	0.6934	0.095*	0.072 (4)
H19J	0.0616	0.5005	0.6627	0.095*	0.072 (4)
H19K	0.0769	0.4677	0.7142	0.095*	0.072 (4)
H19L	0.0231	0.4323	0.6738	0.095*	0.072 (4)
C20	0.31265 (19)	0.3970 (3)	0.68637 (15)	0.0430 (10)
C21	0.31298 (16)	0.3704 (2)	0.63944 (13)	0.0566 (13)
C22	0.3006 (3)	0.2809 (2)	0.6323 (2)	0.104 (3)
H22A	0.3011	0.2650	0.6019	0.156*	0.5
H22B	0.2631	0.2694	0.6342	0.156*	0.5
H22C	0.3297	0.2505	0.6562	0.156*	0.5
H22D	0.2948	0.2583	0.6596	0.156*	0.5
H22E	0.3328	0.2539	0.6274	0.156*	0.5
H22F	0.2662	0.2728	0.6053	0.156*	0.5
C23	0.26737 (18)	0.4182 (4)	0.60327 (16)	0.088 (2)
H23A	0.2664	0.4022	0.5725	0.132*	0.5
H23B	0.2760	0.4757	0.6078	0.132*	0.5
H23C	0.2303	0.4074	0.6062	0.132*	0.5
H23D	0.2487	0.4547	0.6185	0.132*	0.5
H23E	0.2391	0.3812	0.5832	0.132*	0.5
H23F	0.2848	0.4494	0.5848	0.132*	0.5
C24	0.37102 (16)	0.3889 (3)	0.63651 (17)	0.0611 (14)
H24A	0.3719	0.3718	0.6064	0.092*	0.5
H24B	0.4004	0.3600	0.6610	0.092*	0.5
H24C	0.3782	0.4469	0.6402	0.092*	0.5
H24D	0.3951	0.4140	0.6653	0.092*	0.5
H24E	0.3666	0.4258	0.6108	0.092*	0.5
H24F	0.3888	0.3390	0.6315	0.092*	0.5
C25	0.39164 (17)	0.3777 (3)	0.81156 (14)	0.0381 (10)
C26	0.44696 (16)	0.3493 (2)	0.84811 (13)	0.0530 (12)
C27	0.4949 (2)	0.3504 (3)	0.8284 (2)	0.084 (2)
H27A	0.5278	0.3211	0.8490	0.125*
H27B	0.5058	0.4062	0.8254	0.125*
H27C	0.4820	0.3247	0.7980	0.125*
C28	0.4600 (3)	0.4085 (3)	0.88776 (17)	0.114 (3)
H28A	0.4343	0.3989	0.9050	0.171*
H28B	0.4547	0.4635	0.8756	0.171*
H28C	0.4995	0.4015	0.9083	0.171*
C29	0.4404 (2)	0.2649 (3)	0.86440 (19)	0.0759 (18)
H29A	0.4779	0.2434	0.8823	0.114*
H29B	0.4225	0.2303	0.8377	0.114*
H29C	0.4165	0.2667	0.8837	0.114*
C30	0.4436 (2)	0.6246 (3)	0.77123 (15)	0.0469 (11)
C31	0.49732 (18)	0.6312 (3)	0.75945 (12)	0.0583 (14)
C32	0.4827 (2)	0.6268 (3)	0.70759 (12)	0.0595 (14)
H32A	0.4596	0.6735	0.6931	0.089*
H32B	0.4612	0.5774	0.6959	0.089*
H32C	0.5178	0.6265	0.7003	0.089*
C33	0.5345 (3)	0.5603 (4)	0.7825 (2)	0.120 (3)
H33A	0.5746	0.5761	0.7920	0.180*
H33B	0.5275	0.5154	0.7607	0.180*
H33C	0.5255	0.5438	0.8096	0.180*
C34	0.5276 (3)	0.7096 (3)	0.77786 (19)	0.115 (3)
H34A	0.5660	0.7082	0.7764	0.173*
H34B	0.5299	0.7169	0.8099	0.173*
H34C	0.5063	0.7544	0.7592	0.173*
C35	0.2911 (2)	0.6838 (3)	0.73387 (16)	0.0519 (12)
C36	0.2519 (2)	0.7362 (3)	0.69714 (17)	0.0501 (16)*	0.786 (10)
C37	0.2722 (3)	0.7390 (5)	0.6561 (2)	0.087 (3)	0.786 (10)
H37A	0.2466	0.7731	0.6320	0.130*	0.393 (5)
H37B	0.2724	0.6845	0.6441	0.130*	0.393 (5)
H37C	0.3108	0.7613	0.6659	0.130*	0.393 (5)
H37D	0.3066	0.7061	0.6627	0.130*	0.393 (5)
H37E	0.2808	0.7947	0.6505	0.130*	0.393 (5)
H37F	0.2424	0.7180	0.6288	0.130*	0.393 (5)
C38	0.2504 (4)	0.8209 (4)	0.7152 (3)	0.123 (5)	0.786 (10)
H38A	0.2259	0.8548	0.6903	0.184*	0.393 (5)
H38B	0.2890	0.8432	0.7263	0.184*	0.393 (5)
H38C	0.2353	0.8194	0.7405	0.184*	0.393 (5)
H38D	0.2742	0.8234	0.7478	0.184*	0.393 (5)
H38E	0.2111	0.8351	0.7118	0.184*	0.393 (5)
H38F	0.2648	0.8589	0.6976	0.184*	0.393 (5)
C39	0.1928 (2)	0.6992 (5)	0.6825 (3)	0.078 (3)	0.786 (10)
H39A	0.1666	0.7310	0.6574	0.117*	0.393 (5)
H39B	0.1793	0.6988	0.7087	0.117*	0.393 (5)
H39C	0.1942	0.6440	0.6719	0.117*	0.393 (5)
H39D	0.1935	0.6515	0.7013	0.117*	0.393 (5)
H39E	0.1808	0.6837	0.6499	0.117*	0.393 (5)
H39F	0.1659	0.7385	0.6868	0.117*	0.393 (5)
C36A	0.2321 (8)	0.7415 (10)	0.7071 (6)	0.0501 (16)*	0.214 (10)
C37A	0.2568 (12)	0.7930 (17)	0.6779 (9)	0.089 (7)*	0.214 (10)
H37G	0.2729	0.7580	0.6600	0.134*	0.107 (5)
H37H	0.2868	0.8276	0.6980	0.134*	0.107 (5)
H37I	0.2267	0.8264	0.6569	0.134*	0.107 (5)
H37J	0.2514	0.8500	0.6833	0.134*	0.107 (5)
H37K	0.2375	0.7804	0.6453	0.134*	0.107 (5)
H37L	0.2975	0.7816	0.6863	0.134*	0.107 (5)
C38A	0.2150 (13)	0.7952 (16)	0.7400 (9)	0.089 (7)*	0.214 (10)
H38G	0.2484	0.8246	0.7598	0.134*	0.107 (5)
H38H	0.1996	0.7620	0.7591	0.134*	0.107 (5)
H38I	0.1859	0.8335	0.7223	0.134*	0.107 (5)
H38J	0.1742	0.7888	0.7343	0.134*	0.107 (5)
H38K	0.2230	0.8514	0.7350	0.134*	0.107 (5)
H38L	0.2366	0.7799	0.7719	0.134*	0.107 (5)
C39A	0.1801 (13)	0.697 (2)	0.6759 (11)	0.089 (7)*	0.214 (10)
H39G	0.1913	0.6612	0.6552	0.134*	0.107 (5)
H39H	0.1518	0.7354	0.6577	0.134*	0.107 (5)
H39I	0.1637	0.6645	0.6948	0.134*	0.107 (5)
H39J	0.1465	0.7129	0.6832	0.134*	0.107 (5)
H39K	0.1861	0.6387	0.6807	0.134*	0.107 (5)
H39L	0.1741	0.7096	0.6437	0.134*	0.107 (5)
C40	0.3924 (2)	0.8572 (3)	0.85614 (17)	0.0474 (11)
C41	0.42163 (19)	0.9335 (3)	0.84903 (18)	0.064 (2)	0.902 (10)
C42	0.4044 (3)	0.9476 (5)	0.79721 (17)	0.106 (3)	0.902 (10)
H42A	0.4252	0.9940	0.7915	0.159*	0.902 (10)
H42B	0.3634	0.9582	0.7843	0.159*	0.902 (10)
H42C	0.4135	0.8998	0.7826	0.159*	0.902 (10)
C43	0.4032 (3)	1.0046 (3)	0.8712 (3)	0.124 (4)	0.902 (10)
H43A	0.4173	0.9978	0.9047	0.185*	0.902 (10)
H43B	0.3616	1.0078	0.8599	0.185*	0.902 (10)
H43C	0.4189	1.0542	0.8633	0.185*	0.902 (10)
C44	0.48561 (19)	0.9225 (4)	0.8694 (3)	0.102 (3)	0.902 (10)
H44A	0.4969	0.8768	0.8544	0.153*	0.902 (10)
H44B	0.4967	0.9121	0.9025	0.153*	0.902 (10)
H44C	0.5045	0.9713	0.8643	0.153*	0.902 (10)
C42A	0.387 (2)	1.005 (2)	0.8244 (18)	0.12 (2)*	0.098 (10)
H42D	0.3630	1.0247	0.8417	0.185*	0.098 (10)
H42E	0.3623	0.9894	0.7934	0.185*	0.098 (10)
H42F	0.4123	1.0486	0.8221	0.185*	0.098 (10)
C43A	0.449 (2)	0.952 (4)	0.9002 (5)	0.12 (2)*	0.098 (10)
H43D	0.4516	1.0105	0.9047	0.185*	0.098 (10)
H43E	0.4865	0.9280	0.9122	0.185*	0.098 (10)
H43F	0.4247	0.9299	0.9167	0.185*	0.098 (10)
C44A	0.4682 (15)	0.916 (4)	0.8291 (16)	0.12 (2)*	0.098 (10)
H44D	0.4803	0.9666	0.8189	0.185*	0.098 (10)
H44E	0.4536	0.8796	0.8029	0.185*	0.098 (10)
H44F	0.5007	0.8912	0.8528	0.185*	0.098 (10)
C45	0.44214 (18)	0.6904 (3)	0.92605 (15)	0.0397 (10)
C46	0.50145 (18)	0.6784 (3)	0.96007 (14)	0.0668 (17)
C47	0.5439 (3)	0.6917 (5)	0.9354 (2)	0.122 (4)	0.922 (10)
H47A	0.5414	0.7476	0.9247	0.184*	0.461 (5)
H47B	0.5350	0.6554	0.9089	0.184*	0.461 (5)
H47C	0.5824	0.6808	0.9566	0.184*	0.461 (5)
H47D	0.5645	0.6416	0.9354	0.184*	0.461 (5)
H47E	0.5709	0.7338	0.9513	0.184*	0.461 (5)
H47F	0.5235	0.7084	0.9035	0.184*	0.461 (5)
C48	0.5057 (3)	0.5922 (3)	0.9772 (2)	0.116 (4)	0.922 (10)
H48A	0.4983	0.5552	0.9511	0.173*	0.461 (5)
H48B	0.4776	0.5832	0.9922	0.173*	0.461 (5)
H48C	0.5440	0.5824	0.9993	0.173*	0.461 (5)
H48D	0.5149	0.5920	1.0107	0.173*	0.461 (5)
H48E	0.5357	0.5641	0.9695	0.173*	0.461 (5)
H48F	0.4693	0.5648	0.9624	0.173*	0.461 (5)
C49	0.5140 (3)	0.7362 (3)	1.00036 (19)	0.098 (3)	0.922 (10)
H49A	0.5114	0.7916	0.9890	0.147*	0.461 (5)
H49B	0.5524	0.7262	1.0222	0.147*	0.461 (5)
H49C	0.4863	0.7281	1.0159	0.147*	0.461 (5)
H49D	0.5220	0.7057	1.0290	0.147*	0.461 (5)
H49E	0.4810	0.7711	0.9959	0.147*	0.461 (5)
H49F	0.5471	0.7692	1.0022	0.147*	0.461 (5)
C47A	0.5340 (18)	0.612 (2)	0.9461 (17)	0.074 (17)*	0.078 (10)
H47G	0.5125	0.5615	0.9420	0.112*	0.039 (5)
H47H	0.5712	0.6049	0.9702	0.112*	0.039 (5)
H47I	0.5391	0.6264	0.9171	0.112*	0.039 (5)
H47J	0.5694	0.6337	0.9442	0.112*	0.039 (5)
H47K	0.5107	0.5903	0.9160	0.112*	0.039 (5)
H47L	0.5428	0.5688	0.9691	0.112*	0.039 (5)
C48A	0.490 (2)	0.653 (3)	1.0033 (10)	0.074 (17)*	0.078 (10)
H48G	0.4690	0.6022	0.9977	0.112*	0.039 (5)
H48H	0.4669	0.6947	1.0112	0.112*	0.039 (5)
H48I	0.5259	0.6468	1.0288	0.112*	0.039 (5)
H48J	0.5055	0.6936	1.0275	0.112*	0.039 (5)
H48K	0.5077	0.6011	1.0140	0.112*	0.039 (5)
H48L	0.4486	0.6489	0.9963	0.112*	0.039 (5)
C49A	0.5365 (18)	0.7553 (16)	0.9695 (17)	0.074 (17)*	0.078 (10)
H49G	0.5742	0.7445	0.9923	0.112*	0.039 (5)
H49H	0.5172	0.7964	0.9815	0.112*	0.039 (5)
H49I	0.5406	0.7744	0.9409	0.112*	0.039 (5)
H49J	0.5139	0.7991	0.9508	0.112*	0.039 (5)
H49K	0.5708	0.7471	0.9616	0.112*	0.039 (5)
H49L	0.5474	0.7692	1.0022	0.112*	0.039 (5)
C50	0.3356 (2)	0.8332 (3)	0.99885 (19)	0.0532 (13)
C51	0.3673 (2)	0.8916 (3)	1.03682 (17)	0.0734 (18)
C52	0.3773 (7)	0.9706 (6)	1.0158 (4)	0.077 (2)*	0.209 (9)
H52A	0.3445	0.9823	0.9881	0.116*	0.105 (4)
H52B	0.4116	0.9661	1.0075	0.116*	0.105 (4)
H52C	0.3822	1.0141	1.0382	0.116*	0.105 (4)
H52D	0.4143	0.9926	1.0345	0.116*	0.105 (4)
H52E	0.3473	1.0089	1.0150	0.116*	0.105 (4)
H52F	0.3766	0.9609	0.9844	0.116*	0.105 (4)
C53	0.4242 (4)	0.8546 (7)	1.0651 (5)	0.077 (2)*	0.209 (9)
H53A	0.4452	0.8922	1.0894	0.116*	0.105 (4)
H53B	0.4463	0.8436	1.0450	0.116*	0.105 (4)
H53C	0.4177	0.8043	1.0790	0.116*	0.105 (4)
H53D	0.4276	0.8012	1.0529	0.116*	0.105 (4)
H53E	0.4266	0.8498	1.0973	0.116*	0.105 (4)
H53F	0.4551	0.8891	1.0633	0.116*	0.105 (4)
C54	0.3323 (5)	0.9075 (9)	1.0676 (4)	0.077 (2)*	0.209 (9)
H54A	0.2985	0.9388	1.0505	0.116*	0.105 (4)
H54B	0.3553	0.9378	1.0948	0.116*	0.105 (4)
H54C	0.3207	0.8562	1.0772	0.116*	0.105 (4)
H54D	0.3512	0.8831	1.0978	0.116*	0.105 (4)
H54E	0.2944	0.8841	1.0535	0.116*	0.105 (4)
H54F	0.3289	0.9656	1.0711	0.116*	0.105 (4)
C52A	0.4026 (6)	0.9464 (8)	1.0179 (4)	0.077 (2)*	0.293 (9)
H52G	0.4370	0.9181	1.0182	0.116*	0.146 (4)
H52H	0.4133	0.9948	1.0370	0.116*	0.146 (4)
H52I	0.3802	0.9618	0.9862	0.116*	0.146 (4)
H52J	0.3833	0.9984	1.0094	0.116*	0.146 (4)
H52K	0.4070	0.9216	0.9906	0.116*	0.146 (4)
H52L	0.4401	0.9547	1.0414	0.116*	0.146 (4)
C53A	0.4061 (6)	0.8477 (6)	1.0791 (4)	0.077 (2)*	0.293 (9)
H53G	0.4248	0.8029	1.0695	0.116*	0.146 (4)
H53H	0.3836	0.8270	1.0971	0.116*	0.146 (4)
H53I	0.4350	0.8850	1.0982	0.116*	0.146 (4)
H53J	0.4041	0.8737	1.1070	0.116*	0.146 (4)
H53K	0.4453	0.8496	1.0794	0.116*	0.146 (4)
H53L	0.3939	0.7916	1.0783	0.116*	0.146 (4)
C54A	0.3235 (4)	0.9403 (8)	1.0493 (5)	0.077 (2)*	0.293 (9)
H54G	0.3009	0.9721	1.0226	0.116*	0.146 (4)
H54H	0.3430	0.9764	1.0750	0.116*	0.146 (4)
H54I	0.2985	0.9040	1.0585	0.116*	0.146 (4)
H54J	0.3274	0.9296	1.0814	0.116*	0.146 (4)
H54K	0.2853	0.9253	1.0291	0.116*	0.146 (4)
H54L	0.3297	0.9977	1.0456	0.116*	0.146 (4)
C52B	0.4229 (4)	0.9141 (9)	1.0304 (5)	0.077 (2)*	0.160 (9)
H52M	0.4444	0.9507	1.0551	0.116*	0.080 (4)
H52N	0.4148	0.9406	1.0005	0.116*	0.080 (4)
H52O	0.4454	0.8654	1.0314	0.116*	0.080 (4)
H52P	0.4253	0.8871	1.0029	0.116*	0.080 (4)
H52Q	0.4549	0.8972	1.0575	0.116*	0.080 (4)
H52R	0.4244	0.9724	1.0266	0.116*	0.080 (4)
C53B	0.3799 (7)	0.8546 (8)	1.0844 (3)	0.077 (2)*	0.160 (9)
H53M	0.4012	0.8931	1.1080	0.116*	0.080 (4)
H53N	0.4026	0.8056	1.0869	0.116*	0.080 (4)
H53O	0.3441	0.8411	1.0889	0.116*	0.080 (4)
H53P	0.3641	0.8001	1.0812	0.116*	0.080 (4)
H53Q	0.3627	0.8876	1.1023	0.116*	0.080 (4)
H53R	0.4212	0.8521	1.1003	0.116*	0.080 (4)
C54B	0.3306 (5)	0.9660 (6)	1.0323 (5)	0.077 (2)*	0.160 (9)
H54M	0.3503	1.0045	1.0566	0.116*	0.080 (4)
H54N	0.2942	0.9508	1.0353	0.116*	0.080 (4)
H54O	0.3237	0.9908	1.0021	0.116*	0.080 (4)
H54P	0.2952	0.9596	1.0061	0.116*	0.080 (4)
H54Q	0.3512	1.0133	1.0274	0.116*	0.080 (4)
H54R	0.3218	0.9732	1.0606	0.116*	0.080 (4)
C52C	0.4307 (3)	0.8795 (8)	1.0475 (5)	0.077 (2)*	0.339 (9)
H52S	0.4520	0.9185	1.0709	0.116*	0.170 (4)
H52T	0.4398	0.8874	1.0194	0.116*	0.170 (4)
H52U	0.4414	0.8248	1.0592	0.116*	0.170 (4)
H52V	0.4368	0.8353	1.0288	0.116*	0.170 (4)
H52X	0.4490	0.8664	1.0802	0.116*	0.170 (4)
H52Y	0.4474	0.9289	1.0405	0.116*	0.170 (4)
C53C	0.3526 (6)	0.8750 (8)	1.0800 (3)	0.077 (2)*	0.339 (9)
H53S	0.3719	0.9144	1.1038	0.116*	0.170 (4)
H53T	0.3652	0.8207	1.0913	0.116*	0.170 (4)
H53U	0.3114	0.8793	1.0725	0.116*	0.170 (4)
H53V	0.3271	0.8285	1.0746	0.116*	0.170 (4)
H53X	0.3338	0.9222	1.0872	0.116*	0.170 (4)
H53Y	0.3876	0.8636	1.1059	0.116*	0.170 (4)
C54C	0.3515 (6)	0.9782 (4)	1.0216 (4)	0.077 (2)*	0.339 (9)
H54S	0.3733	1.0148	1.0462	0.116*	0.170 (4)
H54T	0.3108	0.9863	1.0152	0.116*	0.170 (4)
H54U	0.3604	0.9891	0.9937	0.116*	0.170 (4)
H54V	0.3230	0.9786	0.9906	0.116*	0.170 (4)
H54X	0.3856	1.0072	1.0215	0.116*	0.170 (4)
H54Y	0.3359	1.0044	1.0430	0.116*	0.170 (4)
C55	0.20883 (19)	0.8124 (3)	0.8903 (2)	0.0487 (12)
C56	0.15278 (19)	0.8512 (3)	0.86018 (19)	0.084 (2)
C57	0.1569 (4)	0.8864 (5)	0.8162 (3)	0.177 (5)*
H57A	0.1664	0.8437	0.7983	0.265*	0.5
H57B	0.1866	0.9277	0.8239	0.265*	0.5
H57C	0.1203	0.9105	0.7980	0.265*	0.5
H57D	0.1492	0.9443	0.8152	0.265*	0.5
H57E	0.1290	0.8602	0.7896	0.265*	0.5
H57F	0.1952	0.8774	0.8154	0.265*	0.5
C58	0.1067 (2)	0.7866 (3)	0.8482 (2)	0.093 (2)
H58A	0.1035	0.7646	0.8766	0.139*	0.5
H58B	0.1168	0.7434	0.8309	0.139*	0.5
H58C	0.0702	0.8102	0.8294	0.139*	0.5
H58D	0.0902	0.7809	0.8147	0.139*	0.5
H58E	0.0769	0.8021	0.8604	0.139*	0.5
H58F	0.1234	0.7352	0.8619	0.139*	0.5
C59	0.1380 (3)	0.9166 (4)	0.8885 (3)	0.193 (7)
H59A	0.1347	0.8930	0.9165	0.289*	0.5
H59B	0.1018	0.9415	0.8703	0.289*	0.5
H59C	0.1680	0.9575	0.8969	0.289*	0.5
H59D	0.1350	0.9683	0.8726	0.289*	0.5
H59E	0.1679	0.9198	0.9188	0.289*	0.5
H59F	0.1016	0.9038	0.8922	0.289*	0.5
C60	0.15295 (19)	0.6997 (3)	1.00198 (15)	0.0449 (11)
C61	0.11689 (16)	0.7543 (2)	1.01990 (13)	0.0591 (14)
C62	0.06402 (18)	0.7768 (4)	0.97943 (15)	0.0790 (19)
H62A	0.0381	0.8077	0.9906	0.119*
H62B	0.0449	0.7278	0.9641	0.119*
H62C	0.0750	0.8095	0.9575	0.119*
C63	0.1496 (2)	0.8295 (3)	1.04143 (19)	0.084 (2)
H63A	0.1326	0.8534	1.0626	0.126*
H63B	0.1480	0.8683	1.0172	0.126*
H63C	0.1894	0.8155	1.0584	0.126*
C64	0.0999 (2)	0.7080 (3)	1.05550 (16)	0.0786 (19)
H64A	0.1321	0.7063	1.0846	0.118*
H64B	0.0891	0.6530	1.0445	0.118*
H64C	0.0676	0.7348	1.0603	0.118*
C65	0.27668 (19)	0.5568 (3)	1.02998 (15)	0.0426 (10)
C66	0.31712 (18)	0.5115 (3)	1.07046 (15)	0.0644 (15)
C67	0.3781 (2)	0.5371 (4)	1.0789 (3)	0.151 (5)
H67A	0.3921	0.5102	1.0568	0.227*
H67B	0.4020	0.5223	1.1103	0.227*
H67C	0.3795	0.5955	1.0751	0.227*
C68	0.3005 (3)	0.5306 (6)	1.1119 (2)	0.208 (7)
H68A	0.3251	0.5732	1.1301	0.312*
H68B	0.3047	0.4823	1.1310	0.312*
H68C	0.2608	0.5486	1.1016	0.312*
C69	0.3111 (3)	0.4217 (3)	1.0604 (3)	0.133 (4)
H69A	0.2709	0.4085	1.0447	0.199*
H69B	0.3256	0.3916	1.0894	0.199*
H69C	0.3329	0.4071	1.0406	0.199*
C70	0.1196 (2)	0.3945 (4)	0.98720 (15)	0.0499 (12)
C71	0.1016 (2)	0.3581 (3)	1.02491 (16)	0.085 (2)
C72	0.0451 (3)	0.4016 (6)	1.0179 (4)	0.0977 (19)*	0.556 (8)
H72A	0.0185	0.3908	0.9867	0.147*	0.278 (4)
H72B	0.0519	0.4596	1.0218	0.147*	0.278 (4)
H72C	0.0288	0.3822	1.0405	0.147*	0.278 (4)
H72D	0.0476	0.4309	1.0460	0.147*	0.278 (4)
H72E	0.0142	0.3621	1.0109	0.147*	0.278 (4)
H72F	0.0373	0.4395	0.9922	0.147*	0.278 (4)
C73	0.0908 (5)	0.2682 (4)	1.0212 (4)	0.0977 (19)*	0.556 (8)
H73A	0.0624	0.2556	0.9911	0.147*	0.278 (4)
H73B	0.0767	0.2509	1.0456	0.147*	0.278 (4)
H73C	0.1263	0.2399	1.0246	0.147*	0.278 (4)
H73D	0.1145	0.2420	1.0498	0.147*	0.278 (4)
H73E	0.1003	0.2467	0.9952	0.147*	0.278 (4)
H73F	0.0506	0.2577	1.0163	0.147*	0.278 (4)
C74	0.1432 (4)	0.3797 (7)	1.0722 (3)	0.0977 (19)*	0.556 (8)
H74A	0.1665	0.4255	1.0695	0.147*	0.278 (4)
H74B	0.1679	0.3335	1.0851	0.147*	0.278 (4)
H74C	0.1222	0.3941	1.0926	0.147*	0.278 (4)
H74D	0.1378	0.3432	1.0953	0.147*	0.278 (4)
H74E	0.1365	0.4352	1.0797	0.147*	0.278 (4)
H74F	0.1822	0.3746	1.0722	0.147*	0.278 (4)
C72A	0.0739 (5)	0.4102 (7)	1.0513 (5)	0.0977 (19)*	0.444 (8)
H72G	0.1025	0.4458	1.0721	0.147*	0.222 (4)
H72H	0.0575	0.3760	1.0693	0.147*	0.222 (4)
H72I	0.0438	0.4426	1.0296	0.147*	0.222 (4)
H72J	0.0334	0.3971	1.0419	0.147*	0.222 (4)
H72K	0.0784	0.4670	1.0447	0.147*	0.222 (4)
H72L	0.0921	0.4004	1.0844	0.147*	0.222 (4)
C73A	0.0643 (5)	0.2848 (6)	1.0052 (5)	0.0977 (19)*	0.444 (8)
H73G	0.0800	0.2551	0.9850	0.147*	0.222 (4)
H73H	0.0256	0.3025	0.9876	0.147*	0.222 (4)
H73I	0.0635	0.2499	1.0305	0.147*	0.222 (4)
H73J	0.0327	0.2833	1.0170	0.147*	0.222 (4)
H73K	0.0871	0.2358	1.0145	0.147*	0.222 (4)
H73L	0.0493	0.2884	0.9715	0.147*	0.222 (4)
C74A	0.1593 (3)	0.3282 (9)	1.0577 (4)	0.0977 (19)*	0.444 (8)
H74G	0.1751	0.2891	1.0416	0.147*	0.222 (4)
H74H	0.1543	0.3026	1.0846	0.147*	0.222 (4)
H74I	0.1854	0.3739	1.0678	0.147*	0.222 (4)
H74J	0.1681	0.3546	1.0877	0.147*	0.222 (4)
H74K	0.1889	0.3411	1.0447	0.147*	0.222 (4)
H74L	0.1578	0.2699	1.0615	0.147*	0.222 (4)
C75	0.06312 (18)	0.5015 (3)	0.87622 (14)	0.0395 (10)
C76	0.00535 (16)	0.5231 (2)	0.84134 (13)	0.0527 (12)
C77	0.0035 (3)	0.4938 (3)	0.79429 (15)	0.096 (2)
H77A	−0.0334	0.5072	0.7712	0.144*	0.5
H77B	0.0090	0.4354	0.7952	0.144*	0.5
H77C	0.0339	0.5199	0.7862	0.144*	0.5
H77D	0.0397	0.4678	0.7972	0.144*	0.5
H77E	−0.0027	0.5396	0.7732	0.144*	0.5
H77F	−0.0276	0.4551	0.7822	0.144*	0.5
C78	−0.0055 (2)	0.6130 (2)	0.83999 (18)	0.0698 (16)
H78A	−0.0428	0.6248	0.8169	0.105*	0.5
H78B	0.0241	0.6411	0.8318	0.105*	0.5
H78C	−0.0047	0.6311	0.8703	0.105*	0.5
H78D	0.0272	0.6399	0.8625	0.105*	0.5
H78E	−0.0397	0.6236	0.8476	0.105*	0.5
H78F	−0.0109	0.6335	0.8091	0.105*	0.5
C79	−0.0393 (2)	0.4790 (3)	0.8555 (2)	0.090 (2)
H79A	−0.0772	0.4912	0.8335	0.135*	0.5
H79B	−0.0369	0.4966	0.8864	0.135*	0.5
H79C	−0.0325	0.4210	0.8558	0.135*	0.5
H79D	−0.0205	0.4480	0.8836	0.135*	0.5
H79E	−0.0608	0.4426	0.8307	0.135*	0.5
H79F	−0.0653	0.5182	0.8613	0.135*	0.5
C80	0.07812 (19)	0.2410 (2)	0.83816 (15)	0.0398 (10)
C81	0.02625 (17)	0.1881 (2)	0.82847 (13)	0.0531 (12)
C82	−0.0154 (2)	0.2059 (4)	0.78047 (15)	0.093 (2)
H82A	−0.0491	0.1718	0.7742	0.139*	0.5
H82B	0.0028	0.1949	0.7577	0.139*	0.5
H82C	−0.0267	0.2626	0.7786	0.139*	0.5
H82D	0.0005	0.2477	0.7661	0.139*	0.5
H82E	−0.0515	0.2247	0.7826	0.139*	0.5
H82F	−0.0220	0.1569	0.7617	0.139*	0.5
C83	−0.0023 (2)	0.2013 (4)	0.86393 (18)	0.094 (2)
H83A	−0.0358	0.1664	0.8569	0.140*	0.5
H83B	−0.0141	0.2576	0.8631	0.140*	0.5
H83C	0.0245	0.1884	0.8947	0.140*	0.5
H83D	0.0188	0.2418	0.8862	0.140*	0.5
H83E	−0.0028	0.1506	0.8800	0.140*	0.5
H83F	−0.0414	0.2199	0.8484	0.140*	0.5
C84	0.0474 (3)	0.1020 (3)	0.8308 (2)	0.106 (3)
H84A	0.0152	0.0649	0.8248	0.159*	0.5
H84B	0.0751	0.0915	0.8615	0.159*	0.5
H84C	0.0653	0.0940	0.8076	0.159*	0.5
H84D	0.0886	0.1020	0.8378	0.159*	0.5
H84E	0.0286	0.0755	0.8011	0.159*	0.5
H84F	0.0384	0.0729	0.8550	0.159*	0.5
C85	0.23131 (18)	0.2438 (2)	0.90621 (14)	0.0377 (9)
C86	0.2747 (3)	0.1845 (4)	0.9342 (2)	0.0564 (18)	0.810 (12)
C87	0.2965 (3)	0.2038 (5)	0.98553 (18)	0.086 (3)	0.810 (12)
H87A	0.3108	0.2591	0.9902	0.129*	0.405 (6)
H87B	0.3273	0.1666	1.0016	0.129*	0.405 (6)
H87C	0.2654	0.1980	0.9977	0.129*	0.405 (6)
H87D	0.2915	0.1567	1.0028	0.129*	0.405 (6)
H87E	0.2751	0.2492	0.9914	0.129*	0.405 (6)
H87F	0.3369	0.2178	0.9953	0.129*	0.405 (6)
C88	0.2470 (5)	0.1017 (4)	0.9265 (4)	0.210 (11)	0.810 (12)
H88A	0.2352	0.0879	0.8937	0.315*	0.405 (6)
H88B	0.2136	0.1023	0.9361	0.315*	0.405 (6)
H88C	0.2743	0.0617	0.9446	0.315*	0.405 (6)
H88D	0.2469	0.0800	0.9559	0.315*	0.405 (6)
H88E	0.2685	0.0657	0.9135	0.315*	0.405 (6)
H88F	0.2078	0.1062	0.9050	0.315*	0.405 (6)
C89	0.3251 (4)	0.1839 (7)	0.9171 (3)	0.123 (5)	0.810 (12)
H89A	0.3113	0.1740	0.8838	0.184*	0.405 (6)
H89B	0.3517	0.1413	0.9328	0.184*	0.405 (6)
H89C	0.3445	0.2360	0.9235	0.184*	0.405 (6)
H89D	0.3603	0.1936	0.9430	0.184*	0.405 (6)
H89E	0.3200	0.2263	0.8939	0.184*	0.405 (6)
H89F	0.3272	0.1315	0.9032	0.184*	0.405 (6)
C86A	0.2786 (19)	0.177 (3)	0.9401 (15)	0.0564 (18)	0.190 (12)
C87A	0.3248 (7)	0.2233 (15)	0.9713 (7)	0.072 (7)*	0.190 (12)
H87G	0.3424	0.2561	0.9535	0.108*	0.095 (6)
H87H	0.3532	0.1866	0.9914	0.108*	0.095 (6)
H87I	0.3101	0.2585	0.9900	0.108*	0.095 (6)
H87J	0.3281	0.2114	1.0031	0.108*	0.095 (6)
H87K	0.3173	0.2808	0.9652	0.108*	0.095 (6)
H87L	0.3603	0.2090	0.9666	0.108*	0.095 (6)
C88A	0.2362 (9)	0.1439 (15)	0.9566 (8)	0.072 (7)*	0.190 (12)
H88G	0.2527	0.0992	0.9776	0.108*	0.095 (6)
H88H	0.2040	0.1243	0.9304	0.108*	0.095 (6)
H88I	0.2229	0.1855	0.9729	0.108*	0.095 (6)
H88J	0.2004	0.1735	0.9430	0.108*	0.095 (6)
H88K	0.2490	0.1484	0.9902	0.108*	0.095 (6)
H88L	0.2301	0.0872	0.9477	0.108*	0.095 (6)
C89A	0.2958 (11)	0.1226 (13)	0.9079 (8)	0.072 (7)*	0.190 (12)
H89G	0.3235	0.1504	0.8972	0.108*	0.095 (6)
H89H	0.2622	0.1087	0.8813	0.108*	0.095 (6)
H89I	0.3130	0.0734	0.9243	0.108*	0.095 (6)
H89J	0.2756	0.0713	0.9047	0.108*	0.095 (6)
H89K	0.3369	0.1129	0.9206	0.108*	0.095 (6)
H89L	0.2862	0.1483	0.8776	0.108*	0.095 (6)
C4	0.3200 (6)	0.4299 (8)	0.9168 (5)	0.069 (2)*	0.401 (6)
H4A	0.3057	0.4247	0.9425	0.103*	0.401 (6)
H4B	0.3616	0.4313	0.9288	0.103*	0.401 (6)
H4C	0.3071	0.3838	0.8961	0.103*	0.401 (6)
C3	0.2984 (6)	0.5038 (10)	0.8918 (6)	0.0555 (14)*	0.401 (6)
H3A	0.2996	0.5459	0.9147	0.067*	0.401 (6)
H3B	0.3251	0.5202	0.8762	0.067*	0.401 (6)
N1	0.2422 (4)	0.5039 (7)	0.8579 (4)	0.055 (2)*	0.401 (6)
H1A	0.2409	0.4589	0.8366	0.066*	0.401 (6)
H1B	0.2159	0.4893	0.8744	0.066*	0.401 (6)
C1	0.2173 (7)	0.5720 (11)	0.8296 (7)	0.0555 (14)*	0.401 (6)
H1C	0.2408	0.5839	0.8104	0.067*	0.401 (6)
H1D	0.2207	0.6187	0.8502	0.067*	0.401 (6)
C2	0.1584 (5)	0.5669 (10)	0.7992 (5)	0.069 (2)*	0.401 (6)
H2A	0.1519	0.5152	0.7830	0.103*	0.401 (6)
H2B	0.1503	0.6107	0.7766	0.103*	0.401 (6)
H2C	0.1333	0.5715	0.8173	0.103*	0.401 (6)
C4A	0.3456 (10)	0.5041 (16)	0.9316 (7)	0.069 (2)*	0.274 (10)
H4A1	0.3733	0.5414	0.9267	0.103*	0.274 (10)
H4A2	0.3642	0.4524	0.9427	0.103*	0.274 (10)
H4A3	0.3309	0.5266	0.9545	0.103*	0.274 (10)
C3A	0.2990 (15)	0.4919 (16)	0.8884 (10)	0.0555 (14)*	0.274 (10)
H3A1	0.3147	0.4688	0.8658	0.067*	0.274 (10)
H3A2	0.2727	0.4516	0.8936	0.067*	0.274 (10)
N1A	0.2668 (7)	0.5624 (10)	0.8685 (6)	0.055 (2)*	0.274 (10)
H1A1	0.2584	0.5902	0.8937	0.066*	0.274 (10)
H1A2	0.2927	0.5980	0.8593	0.066*	0.274 (10)
C1A	0.2144 (11)	0.5596 (16)	0.8301 (10)	0.0555 (14)*	0.274 (10)
H1A3	0.1867	0.5296	0.8402	0.067*	0.274 (10)
H1A4	0.2213	0.5268	0.8058	0.067*	0.274 (10)
C2A	0.1866 (10)	0.6332 (13)	0.8084 (8)	0.069 (2)*	0.274 (10)
H2A1	0.1763	0.6654	0.8308	0.103*	0.274 (10)
H2A2	0.1521	0.6198	0.7824	0.103*	0.274 (10)
H2A3	0.2125	0.6640	0.7972	0.103*	0.274 (10)
C4B	0.3276 (9)	0.4744 (14)	0.9381 (6)	0.069 (2)*	0.323 (11)
H4B1	0.3309	0.5241	0.9558	0.103*	0.323 (11)
H4B2	0.3656	0.4520	0.9437	0.103*	0.323 (11)
H4B3	0.3045	0.4354	0.9475	0.103*	0.323 (11)
C3B	0.3009 (11)	0.4918 (17)	0.8893 (7)	0.0555 (14)*	0.323 (11)
H3B1	0.3297	0.5167	0.8783	0.067*	0.323 (11)
H3B2	0.2896	0.4401	0.8727	0.067*	0.323 (11)
N1B	0.2519 (7)	0.5433 (11)	0.8763 (5)	0.055 (2)*	0.323 (11)
H1B1	0.2248	0.5202	0.8898	0.066*	0.323 (11)
H1B2	0.2643	0.5958	0.8916	0.066*	0.323 (11)
C1B	0.2206 (9)	0.5593 (15)	0.8286 (6)	0.0555 (14)*	0.323 (11)
H1B3	0.2052	0.5081	0.8131	0.067*	0.323 (11)
H1B4	0.2471	0.5811	0.8140	0.067*	0.323 (11)
C2B	0.1741 (8)	0.6158 (12)	0.8215 (7)	0.069 (2)*	0.323 (11)
H2B1	0.1455	0.5921	0.8327	0.103*	0.323 (11)
H2B2	0.1568	0.6278	0.7886	0.103*	0.323 (11)
H2B3	0.1886	0.6655	0.8385	0.103*	0.323 (11)
O99	0.0284 (3)	0.0141 (5)	1.0086 (3)	0.150 (3)*
C99	0.0506 (7)	0.0298 (9)	0.9718 (6)	0.174 (5)*
O98	0.0229 (8)	0.0001 (11)	0.9381 (7)	0.184 (7)*	0.5
C98	0.1053 (9)	0.0526 (13)	0.9934 (8)	0.146 (7)*	0.5
H98A	0.1301	0.0053	0.9991	0.219*	0.5
H98B	0.1088	0.0783	1.0228	0.219*	0.5
H98C	0.1164	0.0908	0.9739	0.219*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.0409 (4)	0.0292 (4)	0.0303 (4)	−0.0033 (3)	0.0123 (3)	−0.0007 (3)
Fe1	0.0409 (4)	0.0292 (4)	0.0303 (4)	−0.0033 (3)	0.0123 (3)	−0.0007 (3)
Cr2	0.0305 (4)	0.0339 (4)	0.0258 (4)	−0.0034 (3)	0.0059 (3)	−0.0016 (3)
Fe2	0.0305 (4)	0.0339 (4)	0.0258 (4)	−0.0034 (3)	0.0059 (3)	−0.0016 (3)
Cr3	0.0423 (4)	0.0386 (4)	0.0295 (3)	−0.0117 (3)	0.0084 (3)	−0.0035 (3)
Cr4	0.0372 (4)	0.0355 (4)	0.0321 (3)	−0.0075 (3)	0.0057 (3)	−0.0012 (3)
Cr5	0.0297 (4)	0.0327 (4)	0.0489 (5)	−0.0042 (3)	0.0052 (3)	−0.0041 (3)
Fe5	0.0297 (4)	0.0327 (4)	0.0489 (5)	−0.0042 (3)	0.0052 (3)	−0.0041 (3)
Cr6	0.0378 (4)	0.0351 (4)	0.0459 (5)	0.0009 (3)	0.0102 (3)	−0.0094 (3)
Fe6	0.0378 (4)	0.0351 (4)	0.0459 (5)	0.0009 (3)	0.0102 (3)	−0.0094 (3)
Cr7	0.0339 (4)	0.0421 (4)	0.0311 (3)	−0.0037 (3)	0.0079 (3)	−0.0107 (3)
Cr8	0.0352 (4)	0.0352 (4)	0.0301 (4)	−0.0050 (3)	0.0093 (3)	−0.0038 (3)
Fe8	0.0352 (4)	0.0352 (4)	0.0301 (4)	−0.0050 (3)	0.0093 (3)	−0.0038 (3)
F1	0.0337 (12)	0.0374 (12)	0.0256 (11)	−0.0056 (10)	0.0061 (9)	−0.0017 (9)
F2	0.0356 (12)	0.0344 (12)	0.0311 (12)	−0.0034 (10)	0.0055 (10)	−0.0015 (9)
F3	0.0414 (13)	0.0353 (13)	0.0306 (12)	−0.0058 (10)	0.0057 (10)	−0.0023 (10)
F4	0.0316 (12)	0.0374 (13)	0.0405 (13)	−0.0045 (10)	0.0016 (10)	0.0008 (10)
F5	0.0388 (13)	0.0310 (12)	0.0448 (14)	−0.0022 (10)	0.0073 (11)	−0.0050 (10)
F6	0.0333 (12)	0.0382 (13)	0.0366 (12)	−0.0036 (10)	0.0073 (10)	−0.0106 (10)
F7	0.0333 (12)	0.0393 (13)	0.0338 (12)	−0.0031 (10)	0.0098 (10)	−0.0061 (10)
F8	0.0394 (13)	0.0338 (12)	0.0300 (11)	−0.0049 (10)	0.0098 (10)	−0.0009 (9)
O10	0.0348 (15)	0.0401 (16)	0.0386 (16)	0.0010 (13)	0.0115 (13)	−0.0037 (13)
O11	0.0415 (16)	0.0330 (15)	0.0401 (16)	−0.0062 (13)	0.0113 (13)	−0.0046 (13)
O12	0.0385 (16)	0.0341 (15)	0.0398 (16)	−0.0009 (13)	0.0077 (13)	−0.0059 (13)
O13	0.0307 (15)	0.0403 (16)	0.0262 (14)	−0.0018 (12)	0.0028 (11)	−0.0020 (12)
O20	0.0395 (16)	0.0449 (17)	0.0304 (15)	−0.0050 (13)	0.0124 (13)	−0.0054 (13)
O21	0.067 (2)	0.052 (2)	0.0339 (16)	−0.0190 (17)	0.0171 (15)	−0.0067 (14)
O22	0.0317 (15)	0.0438 (17)	0.0333 (15)	0.0010 (13)	0.0034 (12)	0.0004 (13)
O23	0.0341 (15)	0.0433 (17)	0.0415 (17)	−0.0043 (13)	0.0116 (13)	−0.0090 (14)
O30	0.059 (2)	0.061 (2)	0.0367 (17)	−0.0241 (17)	0.0190 (15)	−0.0102 (15)
O31	0.0477 (18)	0.059 (2)	0.0442 (18)	−0.0169 (16)	0.0196 (15)	−0.0133 (15)
O32	0.058 (2)	0.0444 (19)	0.0362 (17)	−0.0127 (15)	−0.0050 (15)	0.0070 (14)
O33	0.061 (2)	0.0427 (18)	0.0328 (16)	−0.0087 (15)	0.0025 (15)	0.0065 (13)
O40	0.0356 (16)	0.0418 (17)	0.0393 (16)	0.0044 (13)	0.0001 (13)	−0.0069 (14)
O41	0.0340 (15)	0.0418 (17)	0.0425 (17)	0.0027 (13)	0.0029 (13)	−0.0075 (13)
O42	0.0465 (18)	0.0409 (18)	0.0511 (19)	−0.0097 (14)	0.0126 (15)	−0.0015 (15)
O43	0.0403 (18)	0.0341 (17)	0.079 (2)	−0.0025 (14)	0.0153 (17)	0.0035 (16)
O50	0.0458 (19)	0.0407 (18)	0.061 (2)	−0.0017 (15)	0.0068 (16)	0.0100 (15)
O51	0.0463 (18)	0.0381 (17)	0.055 (2)	0.0126 (14)	0.0081 (16)	0.0017 (15)
O52	0.0443 (19)	0.0353 (17)	0.074 (3)	−0.0091 (14)	0.0065 (17)	−0.0142 (17)
O53	0.075 (2)	0.0408 (19)	0.050 (2)	−0.0056 (18)	0.0093 (18)	−0.0139 (15)
O60	0.0386 (17)	0.055 (2)	0.0497 (19)	0.0017 (15)	0.0083 (14)	−0.0219 (15)
O61	0.0372 (17)	0.067 (2)	0.0497 (19)	−0.0027 (16)	0.0132 (15)	−0.0253 (17)
O62	0.0329 (16)	0.056 (2)	0.0444 (18)	−0.0017 (14)	0.0054 (14)	−0.0097 (15)
O63	0.0376 (17)	0.057 (2)	0.0349 (16)	−0.0052 (14)	0.0065 (13)	−0.0073 (14)
O70	0.0397 (16)	0.0431 (17)	0.0441 (17)	−0.0014 (14)	0.0091 (14)	−0.0094 (14)
O71	0.0321 (15)	0.0434 (18)	0.0405 (16)	−0.0029 (13)	0.0080 (13)	−0.0020 (13)
O72	0.0424 (18)	0.068 (2)	0.0406 (17)	−0.0081 (16)	0.0192 (14)	−0.0131 (16)
O73	0.055 (2)	0.055 (2)	0.0427 (18)	−0.0044 (16)	0.0218 (16)	0.0062 (15)
O80	0.0427 (16)	0.0405 (17)	0.0354 (16)	−0.0104 (13)	0.0102 (13)	0.0007 (13)
O81	0.0550 (19)	0.0421 (17)	0.0345 (16)	−0.0175 (15)	0.0090 (14)	−0.0040 (13)
O82	0.0456 (17)	0.0422 (17)	0.0292 (15)	−0.0031 (14)	0.0034 (13)	−0.0018 (13)
O83	0.0473 (17)	0.0335 (15)	0.0286 (15)	0.0035 (13)	0.0065 (13)	0.0025 (12)
C10	0.039 (2)	0.032 (2)	0.030 (2)	0.0014 (18)	0.0052 (18)	−0.0007 (17)
C15	0.034 (2)	0.028 (2)	0.035 (2)	−0.0019 (17)	0.0055 (18)	−0.0062 (17)
C16	0.031 (3)	0.043 (3)	0.044 (4)	0.007 (2)	−0.001 (2)	0.004 (2)
C17	0.037 (3)	0.117 (7)	0.079 (5)	0.015 (4)	−0.001 (3)	0.020 (5)
C18	0.075 (5)	0.132 (8)	0.039 (4)	0.040 (5)	−0.018 (3)	−0.021 (4)
C19	0.084 (6)	0.059 (5)	0.118 (7)	0.001 (4)	−0.015 (5)	0.045 (5)
C20	0.042 (2)	0.053 (3)	0.033 (2)	−0.010 (2)	0.0109 (19)	−0.005 (2)
C21	0.078 (4)	0.061 (3)	0.038 (3)	−0.018 (3)	0.028 (3)	−0.011 (2)
C22	0.184 (8)	0.083 (5)	0.071 (4)	−0.063 (5)	0.079 (5)	−0.042 (4)
C23	0.066 (4)	0.159 (7)	0.030 (3)	−0.006 (4)	0.006 (3)	−0.016 (3)
C24	0.073 (4)	0.068 (4)	0.053 (3)	0.000 (3)	0.036 (3)	0.003 (3)
C25	0.033 (2)	0.044 (3)	0.036 (2)	0.0036 (19)	0.0090 (18)	−0.0123 (19)
C26	0.035 (2)	0.058 (3)	0.055 (3)	0.009 (2)	0.001 (2)	−0.009 (2)
C27	0.042 (3)	0.081 (4)	0.124 (6)	0.012 (3)	0.024 (3)	0.012 (4)
C28	0.093 (5)	0.128 (6)	0.068 (4)	0.043 (5)	−0.040 (4)	−0.046 (4)
C29	0.051 (3)	0.085 (4)	0.076 (4)	0.015 (3)	0.002 (3)	0.025 (3)
C30	0.054 (3)	0.052 (3)	0.036 (2)	−0.010 (2)	0.017 (2)	0.001 (2)
C31	0.061 (3)	0.073 (4)	0.048 (3)	−0.021 (3)	0.028 (3)	−0.007 (3)
C32	0.080 (4)	0.058 (3)	0.053 (3)	−0.015 (3)	0.039 (3)	−0.011 (2)
C33	0.058 (4)	0.208 (10)	0.104 (6)	0.031 (5)	0.042 (4)	0.063 (6)
C34	0.119 (6)	0.161 (8)	0.097 (5)	−0.096 (6)	0.078 (5)	−0.066 (5)
C35	0.058 (3)	0.048 (3)	0.039 (3)	−0.009 (2)	0.003 (2)	0.012 (2)
C37	0.073 (5)	0.113 (7)	0.063 (5)	−0.010 (5)	0.008 (4)	0.051 (5)
C38	0.152 (10)	0.064 (6)	0.100 (8)	0.046 (6)	−0.023 (7)	0.005 (5)
C39	0.042 (4)	0.110 (7)	0.066 (5)	0.007 (4)	−0.003 (4)	0.046 (5)
C40	0.041 (3)	0.036 (3)	0.055 (3)	−0.006 (2)	0.003 (2)	0.008 (2)
C41	0.056 (4)	0.035 (3)	0.099 (5)	−0.009 (3)	0.026 (3)	0.011 (3)
C42	0.136 (8)	0.079 (6)	0.112 (7)	−0.014 (5)	0.054 (6)	0.027 (5)
C43	0.170 (10)	0.029 (3)	0.220 (12)	−0.027 (4)	0.129 (9)	−0.011 (5)
C44	0.067 (5)	0.061 (5)	0.168 (9)	−0.036 (4)	0.026 (5)	−0.010 (5)
C45	0.036 (2)	0.035 (2)	0.041 (2)	0.0014 (18)	0.0036 (19)	0.0021 (19)
C46	0.043 (3)	0.075 (4)	0.060 (3)	0.020 (3)	−0.012 (2)	−0.023 (3)
C47	0.041 (4)	0.181 (11)	0.125 (7)	0.010 (5)	0.003 (4)	−0.039 (7)
C48	0.137 (7)	0.071 (5)	0.079 (5)	0.045 (5)	−0.040 (5)	−0.009 (4)
C49	0.069 (5)	0.096 (6)	0.078 (5)	0.022 (4)	−0.040 (4)	−0.039 (4)
C50	0.046 (3)	0.039 (3)	0.059 (3)	0.007 (2)	−0.002 (2)	−0.015 (2)
C51	0.068 (4)	0.048 (3)	0.090 (4)	−0.002 (3)	0.009 (3)	−0.035 (3)
C55	0.034 (2)	0.025 (2)	0.078 (4)	−0.0026 (18)	0.008 (2)	−0.001 (2)
C56	0.056 (3)	0.069 (4)	0.114 (5)	0.017 (3)	0.013 (3)	0.052 (4)
C58	0.047 (3)	0.096 (5)	0.107 (5)	−0.003 (3)	−0.011 (3)	0.007 (4)
C59	0.097 (6)	0.066 (5)	0.329 (16)	0.055 (5)	−0.036 (8)	−0.042 (7)
C60	0.037 (2)	0.057 (3)	0.038 (2)	0.005 (2)	0.0086 (19)	−0.012 (2)
C61	0.049 (3)	0.075 (4)	0.050 (3)	0.014 (3)	0.015 (2)	−0.021 (3)
C62	0.052 (3)	0.102 (5)	0.081 (4)	0.026 (3)	0.021 (3)	−0.008 (4)
C63	0.088 (5)	0.079 (4)	0.091 (5)	0.013 (4)	0.037 (4)	−0.036 (4)
C64	0.074 (4)	0.115 (5)	0.055 (3)	0.010 (4)	0.032 (3)	−0.019 (3)
C65	0.041 (3)	0.046 (3)	0.037 (2)	0.002 (2)	0.009 (2)	−0.012 (2)
C66	0.047 (3)	0.072 (4)	0.059 (3)	0.008 (3)	−0.002 (2)	0.000 (3)
C67	0.059 (4)	0.133 (8)	0.191 (10)	−0.012 (5)	−0.047 (5)	0.073 (7)
C68	0.238 (13)	0.330 (17)	0.030 (4)	0.178 (13)	0.012 (5)	0.019 (6)
C69	0.092 (6)	0.071 (5)	0.192 (10)	0.004 (4)	−0.006 (6)	0.047 (6)
C70	0.041 (3)	0.074 (4)	0.034 (2)	−0.014 (2)	0.010 (2)	−0.003 (2)
C71	0.084 (4)	0.128 (6)	0.048 (3)	−0.029 (4)	0.028 (3)	0.000 (4)
C75	0.034 (2)	0.052 (3)	0.034 (2)	−0.002 (2)	0.0130 (18)	−0.003 (2)
C76	0.038 (2)	0.051 (3)	0.055 (3)	0.003 (2)	−0.002 (2)	0.001 (2)
C77	0.103 (5)	0.101 (5)	0.050 (3)	0.031 (4)	−0.017 (3)	−0.011 (3)
C78	0.047 (3)	0.064 (4)	0.081 (4)	0.006 (3)	−0.001 (3)	0.004 (3)
C79	0.036 (3)	0.075 (4)	0.144 (7)	0.003 (3)	0.013 (3)	0.027 (4)
C80	0.045 (2)	0.029 (2)	0.039 (2)	−0.0043 (18)	0.008 (2)	0.0033 (18)
C81	0.051 (3)	0.042 (3)	0.060 (3)	−0.015 (2)	0.010 (2)	−0.003 (2)
C82	0.054 (4)	0.121 (6)	0.080 (4)	−0.028 (4)	−0.005 (3)	−0.004 (4)
C83	0.079 (4)	0.107 (6)	0.104 (5)	−0.052 (4)	0.043 (4)	−0.023 (4)
C84	0.102 (5)	0.042 (3)	0.172 (8)	−0.024 (3)	0.045 (5)	−0.002 (4)
C85	0.041 (2)	0.032 (2)	0.037 (2)	−0.0029 (18)	0.0092 (19)	0.0046 (18)
C86	0.065 (4)	0.049 (3)	0.038 (4)	0.011 (3)	−0.005 (3)	0.013 (3)
C87	0.081 (6)	0.117 (7)	0.041 (4)	0.047 (5)	−0.004 (4)	0.008 (4)
C88	0.219 (15)	0.048 (6)	0.202 (14)	−0.037 (7)	−0.133 (12)	0.056 (7)
C89	0.102 (8)	0.177 (12)	0.081 (6)	0.093 (8)	0.020 (6)	0.020 (7)
C86A	0.065 (4)	0.049 (3)	0.038 (4)	0.011 (3)	−0.005 (3)	0.013 (3)

Geometric parameters (Å, º)

Cr1—O81	1.961 (3)	C11A—C14A	1.522 (3)
Cr1—F8	1.961 (2)	C11A—C12A	1.522 (3)
Cr1—F1	1.968 (2)	C11A—C13A	1.525 (3)
Cr1—O10	1.986 (3)	C15—C16A	1.48 (2)
Cr1—O11	1.987 (3)	C15—C16	1.527 (6)
Cr1—O83	1.992 (3)	C16—C19	1.520 (3)
Cr2—F1	1.916 (2)	C16—C18	1.520 (3)
Cr2—F2	1.933 (2)	C16—C17	1.520 (3)
Cr2—O12	1.938 (3)	C16A—C18A	1.522 (3)
Cr2—O20	1.953 (3)	C16A—C19A	1.522 (3)
Cr2—O22	1.960 (3)	C16A—C17A	1.522 (3)
Cr2—O13	1.965 (3)	C20—C21	1.521 (6)
Cr3—F3	1.931 (2)	C21—C23	1.519 (3)
Cr3—F2	1.933 (2)	C21—C24	1.519 (3)
Cr3—O30	1.954 (3)	C21—C22	1.521 (3)
Cr3—O32	1.957 (3)	C25—C26	1.530 (6)
Cr3—O21	1.957 (3)	C26—C29	1.518 (3)
Cr3—O23	1.972 (3)	C26—C28	1.519 (3)
Cr4—F4	1.927 (3)	C26—C27	1.524 (3)
Cr4—F3	1.931 (2)	C30—C31	1.515 (6)
Cr4—O40	1.946 (3)	C31—C34	1.516 (3)
Cr4—O31	1.952 (3)	C31—C32	1.519 (3)
Cr4—O42	1.956 (3)	C31—C33	1.519 (3)
Cr4—O33	1.966 (3)	C35—C36	1.498 (7)
Cr5—F5	1.949 (2)	C35—C36A	1.717 (18)
Cr5—F4	1.962 (2)	C36—C39	1.520 (3)
Cr5—O43	1.966 (3)	C36—C38	1.522 (3)
Cr5—O52	1.971 (4)	C36—C37	1.523 (3)
Cr5—O50	1.974 (3)	C36A—C37A	1.522 (3)
Cr5—O41	2.004 (3)	C36A—C39A	1.522 (3)
Cr6—O53	1.948 (3)	C36A—C38A	1.522 (3)
Cr6—F5	1.962 (3)	C40—C41	1.518 (6)
Cr6—F6	1.965 (2)	C41—C43	1.515 (3)
Cr6—O60	1.981 (3)	C41—C44	1.517 (3)
Cr6—O51	1.983 (3)	C41—C42A	1.522 (3)
Cr6—O62	1.986 (3)	C41—C44A	1.522 (3)
Cr7—F6	1.937 (2)	C41—C43A	1.523 (3)
Cr7—O61	1.952 (3)	C41—C42	1.527 (3)
Cr7—F7	1.953 (2)	C45—C46	1.509 (6)
Cr7—O72	1.967 (3)	C46—C49	1.519 (3)
Cr7—O63	1.976 (3)	C46—C48	1.519 (3)
Cr7—O70	1.980 (3)	C46—C49A	1.522 (3)
Cr8—F7	1.937 (2)	C46—C47A	1.522 (3)
Cr8—F8	1.939 (2)	C46—C48A	1.522 (3)
Cr8—O73	1.948 (3)	C46—C47	1.524 (3)
Cr8—O80	1.960 (3)	C50—C51	1.520 (6)
Cr8—O71	1.966 (3)	C51—C54A	1.517 (2)
Cr8—O82	1.967 (3)	C51—C54B	1.520 (2)
F1—N1	2.894 (13)	C51—C53	1.520 (2)
F1—N1B	3.712 (17)	C51—C53A	1.521 (2)
F1—N1A	3.861 (17)	C51—C52C	1.521 (2)
F2—N1	3.319 (12)	C51—C52B	1.521 (2)
F2—N1A	3.641 (18)	C51—C54	1.521 (2)
F2—N1B	3.901 (16)	C51—C52A	1.522 (2)
F3—N1A	3.16 (2)	C51—C53B	1.524 (2)
F3—N1	3.671 (11)	C51—C54C	1.524 (2)
F3—N1B	3.698 (18)	C51—C52	1.524 (2)
F4—N1A	2.79 (2)	C55—C56	1.534 (6)
F4—N1B	3.35 (2)	C56—C57	1.516 (3)
F4—N1	3.852 (12)	C56—C59	1.520 (3)
F5—N1A	2.781 (16)	C56—C58	1.526 (3)
F5—N1B	2.948 (18)	C60—C61	1.514 (6)
F5—N1	3.784 (13)	C61—C63	1.518 (3)
F6—N1B	2.776 (16)	C61—C64	1.520 (3)
F6—N1A	3.11 (2)	C61—C62	1.522 (3)
F6—N1	3.415 (13)	C65—C66	1.512 (6)
F7—N1B	2.956 (19)	C66—C68	1.513 (3)
F7—N1	3.015 (11)	C66—C67	1.519 (3)
F7—N1A	3.55 (2)	C66—C69	1.522 (3)
F8—N1	2.784 (11)	C70—C71	1.515 (6)
F8—N1B	3.40 (2)	C71—C72A	1.512 (3)
O10—C15	1.259 (5)	C71—C73	1.516 (3)
O11—C10	1.266 (5)	C71—C74	1.518 (3)
O12—C10	1.259 (5)	C71—C73A	1.526 (3)
O13—C15	1.261 (5)	C71—C74A	1.534 (3)
O20—C20	1.252 (5)	C71—C72	1.537 (3)
O21—C20	1.262 (5)	C75—C76	1.519 (6)
O22—C25	1.254 (5)	C76—C78	1.517 (3)
O23—C25	1.252 (5)	C76—C77	1.520 (3)
O30—C30	1.276 (5)	C76—C79	1.522 (3)
O31—C30	1.255 (5)	C80—C81	1.512 (6)
O32—C35	1.254 (6)	C81—C83	1.518 (3)
O33—C35	1.270 (6)	C81—C84	1.519 (3)
O40—C45	1.266 (5)	C81—C82	1.520 (3)
O41—C45	1.254 (5)	C85—C86	1.501 (8)
O42—C40	1.258 (6)	C85—C86A	1.69 (5)
O43—C40	1.261 (6)	C86—C87	1.523 (3)
O50—C55	1.270 (6)	C86—C88	1.523 (3)
O51—C55	1.247 (6)	C86—C89	1.529 (3)
O52—C50	1.273 (7)	C86A—C88A	1.44 (5)
O53—C50	1.249 (7)	C86A—C87A	1.44 (5)
O60—C60	1.261 (5)	C86A—C89A	1.52 (5)
O61—C60	1.261 (5)	C4—C3	1.454 (9)
O62—C65	1.251 (6)	C3—N1	1.435 (8)
O63—C65	1.266 (5)	N1—C1	1.435 (8)
O70—C75	1.257 (5)	C1—C2	1.453 (10)
O71—C75	1.264 (5)	C4A—C3A	1.453 (10)
O72—C70	1.267 (6)	C3A—N1A	1.435 (8)
O73—C70	1.257 (6)	N1A—C1A	1.435 (8)
O80—C80	1.269 (5)	C1A—C2A	1.453 (10)
O81—C80	1.257 (5)	C4B—C3B	1.454 (9)
O82—C85	1.258 (5)	C3B—N1B	1.435 (8)
O83—C85	1.262 (5)	N1B—C1B	1.435 (8)
C10—C11	1.509 (7)	C1B—C2B	1.454 (10)
C10—C11A	1.556 (11)	O99—O99^i	1.415 (13)
C11—C13	1.518 (3)	O99—C99	1.451 (14)
C11—C14	1.521 (3)	C99—O98	1.146 (19)
C11—C12	1.522 (3)	C99—C98	1.35 (2)
O81—Cr1—F8	89.99 (11)	C40—C41—C44A	112 (3)
O81—Cr1—F1	175.74 (12)	C42A—C41—C44A	109.5 (3)
F8—Cr1—F1	85.91 (9)	C40—C41—C43A	95 (2)
O81—Cr1—O10	90.06 (12)	C42A—C41—C43A	109.4 (3)
F8—Cr1—O10	91.26 (11)	C44A—C41—C43A	109.4 (3)
F1—Cr1—O10	88.86 (11)	C43—C41—C42	109.6 (3)
O81—Cr1—O11	91.26 (13)	C44—C41—C42	109.2 (3)
F8—Cr1—O11	178.10 (12)	C40—C41—C42	107.7 (4)
F1—Cr1—O11	92.86 (11)	O41—C45—O40	126.1 (4)
O10—Cr1—O11	90.16 (12)	O41—C45—C46	118.8 (4)
O81—Cr1—O83	92.02 (13)	O40—C45—C46	115.1 (4)
F8—Cr1—O83	91.37 (10)	C45—C46—C49	111.3 (4)
F1—Cr1—O83	89.25 (11)	C45—C46—C48	107.6 (4)
O10—Cr1—O83	176.65 (12)	C49—C46—C48	110.0 (3)
O11—Cr1—O83	87.16 (12)	C45—C46—C49A	113 (2)
F1—Cr2—F2	89.20 (10)	C45—C46—C47A	113 (2)
F1—Cr2—O12	91.80 (11)	C49A—C46—C47A	109.6 (3)
F2—Cr2—O12	178.46 (12)	C45—C46—C48A	102.0 (19)
F1—Cr2—O20	178.53 (11)	C49A—C46—C48A	109.5 (3)
F2—Cr2—O20	92.23 (11)	C47A—C46—C48A	109.5 (3)
O12—Cr2—O20	86.78 (12)	C45—C46—C47	108.7 (4)
F1—Cr2—O22	88.48 (11)	C49—C46—C47	109.6 (3)
F2—Cr2—O22	89.79 (11)	C48—C46—C47	109.6 (3)
O12—Cr2—O22	89.07 (12)	O53—C50—O52	126.0 (4)
O20—Cr2—O22	91.85 (12)	O53—C50—C51	116.7 (5)
F1—Cr2—O13	92.35 (10)	O52—C50—C51	117.3 (5)
F2—Cr2—O13	89.37 (11)	C54A—C51—C50	107.9 (5)
O12—Cr2—O13	91.75 (12)	C54B—C51—C50	108.1 (6)
O20—Cr2—O13	87.34 (12)	C50—C51—C53	108.8 (6)
O22—Cr2—O13	178.82 (13)	C54A—C51—C53A	109.9 (2)
F3—Cr3—F2	87.49 (10)	C50—C51—C53A	111.5 (6)
F3—Cr3—O30	93.14 (11)	C50—C51—C52C	108.2 (5)
F2—Cr3—O30	178.50 (13)	C54B—C51—C52B	109.9 (2)
F3—Cr3—O32	89.58 (12)	C50—C51—C52B	108.3 (6)
F2—Cr3—O32	89.07 (12)	C50—C51—C54	109.5 (6)
O30—Cr3—O32	92.30 (15)	C53—C51—C54	109.8 (2)
F3—Cr3—O21	178.35 (12)	C54A—C51—C52A	110.1 (2)
F2—Cr3—O21	90.88 (12)	C50—C51—C52A	107.7 (6)
O30—Cr3—O21	88.49 (13)	C53A—C51—C52A	109.6 (2)
O32—Cr3—O21	90.16 (14)	C54B—C51—C53B	109.6 (2)
F3—Cr3—O23	88.24 (11)	C50—C51—C53B	111.5 (6)
F2—Cr3—O23	91.66 (11)	C52B—C51—C53B	109.3 (2)
O30—Cr3—O23	87.00 (14)	C50—C51—C54C	110.8 (5)
O32—Cr3—O23	177.67 (13)	C52C—C51—C54C	109.4 (2)
O21—Cr3—O23	92.04 (13)	C50—C51—C52	109.9 (6)
F4—Cr4—F3	89.01 (10)	C53—C51—C52	109.5 (2)
F4—Cr4—O40	90.76 (12)	C54—C51—C52	109.3 (2)
F3—Cr4—O40	89.87 (11)	O51—C55—O50	126.4 (4)
F4—Cr4—O31	178.45 (13)	O51—C55—C56	115.5 (4)
F3—Cr4—O31	90.55 (12)	O50—C55—C56	118.1 (5)
O40—Cr4—O31	87.76 (14)	C57—C56—C59	110.2 (3)
F4—Cr4—O42	93.28 (12)	C57—C56—C58	109.5 (3)
F3—Cr4—O42	177.71 (13)	C59—C56—C58	109.3 (3)
O40—Cr4—O42	90.27 (13)	C57—C56—C55	112.1 (6)
O31—Cr4—O42	87.17 (14)	C59—C56—C55	107.8 (4)
F4—Cr4—O33	89.19 (13)	C58—C56—C55	108.0 (4)
F3—Cr4—O33	90.97 (11)	O60—C60—O61	125.1 (4)
O40—Cr4—O33	179.15 (14)	O60—C60—C61	118.8 (4)
O31—Cr4—O33	92.30 (14)	O61—C60—C61	116.1 (4)
O42—Cr4—O33	88.89 (13)	C60—C61—C63	110.7 (4)
F5—Cr5—F4	87.12 (10)	C60—C61—C64	108.3 (4)
F5—Cr5—O43	178.00 (13)	C63—C61—C64	110.1 (2)
F4—Cr5—O43	91.06 (13)	C60—C61—C62	107.8 (3)
F5—Cr5—O52	92.62 (13)	C63—C61—C62	110.0 (3)
F4—Cr5—O52	178.46 (13)	C64—C61—C62	109.8 (2)
O43—Cr5—O52	89.17 (15)	O62—C65—O63	125.3 (4)
F5—Cr5—O50	90.57 (12)	O62—C65—C66	118.5 (4)
F4—Cr5—O50	88.26 (13)	O63—C65—C66	116.1 (4)
O43—Cr5—O50	90.21 (13)	C65—C66—C68	107.2 (4)
O52—Cr5—O50	93.26 (14)	C65—C66—C67	110.4 (4)
F5—Cr5—O41	90.56 (12)	C68—C66—C67	110.5 (3)
F4—Cr5—O41	91.38 (11)	C65—C66—C69	109.2 (4)
O43—Cr5—O41	88.65 (13)	C68—C66—C69	110.0 (3)
O52—Cr5—O41	87.11 (13)	C67—C66—C69	109.5 (3)
O50—Cr5—O41	178.80 (15)	O73—C70—O72	125.8 (4)
O53—Cr6—F5	90.92 (13)	O73—C70—C71	116.4 (5)
O53—Cr6—F6	178.03 (13)	O72—C70—C71	117.8 (5)
F5—Cr6—F6	87.56 (10)	C72A—C71—C70	120.0 (7)
O53—Cr6—O60	89.43 (14)	C70—C71—C73	115.4 (6)
F5—Cr6—O60	177.84 (13)	C70—C71—C74	111.0 (6)
F6—Cr6—O60	92.14 (11)	C73—C71—C74	110.6 (3)
O53—Cr6—O51	93.14 (14)	C72A—C71—C73A	110.0 (3)
F5—Cr6—O51	91.32 (12)	C70—C71—C73A	108.4 (7)
F6—Cr6—O51	88.15 (12)	C72A—C71—C74A	109.4 (3)
O60—Cr6—O51	86.53 (14)	C70—C71—C74A	100.0 (7)
O53—Cr6—O62	89.08 (14)	C73A—C71—C74A	108.2 (3)
F5—Cr6—O62	89.97 (12)	C70—C71—C72	101.9 (6)
F6—Cr6—O62	89.66 (11)	C73—C71—C72	108.8 (3)
O60—Cr6—O62	92.17 (14)	C74—C71—C72	108.6 (3)
O51—Cr6—O62	177.41 (14)	O70—C75—O71	126.0 (4)
F6—Cr7—O61	91.16 (13)	O70—C75—C76	118.8 (4)
F6—Cr7—F7	86.45 (10)	O71—C75—C76	115.2 (4)
O61—Cr7—F7	176.77 (13)	C78—C76—C75	111.6 (3)
F6—Cr7—O72	178.56 (13)	C78—C76—C77	110.1 (2)
O61—Cr7—O72	89.57 (14)	C75—C76—C77	108.1 (3)
F7—Cr7—O72	92.87 (12)	C78—C76—C79	109.9 (2)
F6—Cr7—O63	92.14 (12)	C75—C76—C79	107.3 (3)
O61—Cr7—O63	93.17 (13)	C77—C76—C79	109.8 (2)
F7—Cr7—O63	89.10 (11)	O81—C80—O80	125.3 (4)
O72—Cr7—O63	86.57 (13)	O81—C80—C81	117.5 (4)
F6—Cr7—O70	89.53 (12)	O80—C80—C81	117.1 (4)
O61—Cr7—O70	88.13 (13)	C80—C81—C83	111.1 (4)
F7—Cr7—O70	89.67 (11)	C80—C81—C84	106.2 (4)
O72—Cr7—O70	91.74 (13)	C83—C81—C84	110.2 (3)
O63—Cr7—O70	177.86 (14)	C80—C81—C82	109.4 (4)
F7—Cr8—F8	88.21 (10)	C83—C81—C82	110.0 (2)
F7—Cr8—O73	90.67 (12)	C84—C81—C82	109.9 (3)
F8—Cr8—O73	178.74 (13)	O82—C85—O83	125.6 (4)
F7—Cr8—O80	178.14 (12)	O82—C85—C86	118.8 (4)
F8—Cr8—O80	92.71 (11)	O83—C85—C86	115.6 (4)
O73—Cr8—O80	88.43 (13)	O82—C85—C86A	116.2 (14)
F7—Cr8—O71	91.84 (11)	O83—C85—C86A	118.2 (14)
F8—Cr8—O71	88.62 (11)	C85—C86—C87	113.1 (5)
O73—Cr8—O71	91.98 (13)	C85—C86—C88	107.7 (5)
O80—Cr8—O71	86.57 (12)	C87—C86—C88	109.5 (3)
F7—Cr8—O82	90.22 (11)	C85—C86—C89	108.9 (5)
F8—Cr8—O82	90.40 (11)	C87—C86—C89	108.7 (3)
O73—Cr8—O82	89.05 (13)	C88—C86—C89	108.9 (3)
O80—Cr8—O82	91.38 (13)	C88A—C86A—C87A	119 (3)
O71—Cr8—O82	177.69 (12)	C88A—C86A—C89A	114 (3)
Cr2—F1—Cr1	122.39 (11)	C87A—C86A—C89A	114 (3)
Cr2—F1—N1	118.1 (2)	C88A—C86A—C85	92 (3)
Cr1—F1—N1	106.4 (2)	C87A—C86A—C85	107 (3)
Cr2—F2—Cr3	122.77 (12)	C89A—C86A—C85	106 (3)
Cr2—F2—N1	101.3 (2)	N1—C3—C4	118.8 (14)
Cr3—F2—N1	120.9 (2)	C1—N1—C3	123.8 (13)
Cr4—F3—Cr3	123.56 (12)	C1—N1—F8	109.8 (9)
Cr4—F3—N1	117.7 (2)	C3—N1—F8	125.7 (9)
Cr3—F3—N1	106.9 (2)	C1—N1—F1	117.1 (12)
Cr4—F4—Cr5	122.42 (12)	C3—N1—F1	101.4 (10)
Cr4—F4—N1	110.7 (2)	F8—N1—F1	56.2 (2)
Cr5—F4—N1	113.7 (2)	C1—N1—F7	115.4 (12)
Cr5—F5—Cr6	121.83 (12)	C3—N1—F7	91.8 (11)
Cr5—F5—N1	116.73 (18)	F8—N1—F7	55.3 (2)
Cr6—F5—N1	106.51 (19)	F1—N1—F7	102.9 (3)
Cr7—F6—Cr6	121.80 (12)	C1—N1—F2	79.3 (12)
Cr7—F6—N1	103.9 (2)	C3—N1—F2	97.8 (11)
Cr6—F6—N1	120.8 (2)	F8—N1—F2	99.8 (4)
Cr8—F7—Cr7	122.03 (12)	F1—N1—F2	51.0 (2)
Cr8—F7—N1	103.3 (2)	F7—N1—F2	153.5 (4)
Cr7—F7—N1	118.9 (2)	C1—N1—F6	78.5 (12)
Cr8—F8—Cr1	122.12 (11)	C3—N1—F6	87.2 (11)
Cr8—F8—N1	111.8 (3)	F8—N1—F6	96.0 (3)
Cr1—F8—N1	110.7 (3)	F1—N1—F6	150.8 (4)
C15—O10—Cr1	128.9 (3)	F7—N1—F6	48.47 (19)
C10—O11—Cr1	133.7 (3)	F2—N1—F6	156.1 (3)
C10—O12—Cr2	129.7 (3)	C1—N1—F3	75.7 (10)
C15—O13—Cr2	134.9 (3)	C3—N1—F3	65.5 (10)
C20—O20—Cr2	135.3 (3)	F8—N1—F3	143.6 (4)
C20—O21—Cr3	129.1 (3)	F1—N1—F3	88.6 (3)
C25—O22—Cr2	129.9 (3)	F7—N1—F3	156.4 (4)
C25—O23—Cr3	133.9 (3)	F2—N1—F3	44.59 (15)
C30—O30—Cr3	134.1 (3)	F6—N1—F3	120.1 (3)
C30—O31—Cr4	132.1 (3)	C1—N1—F5	75.5 (10)
C35—O32—Cr3	130.2 (3)	C3—N1—F5	57.9 (9)
C35—O33—Cr4	134.5 (3)	F8—N1—F5	139.1 (4)
C45—O40—Cr4	126.6 (3)	F1—N1—F5	158.4 (3)
C45—O41—Cr5	135.2 (3)	F7—N1—F5	85.2 (3)
C40—O42—Cr4	135.6 (3)	F2—N1—F5	120.8 (3)
C40—O43—Cr5	128.3 (3)	F6—N1—F5	43.98 (16)
C55—O50—Cr5	129.0 (3)	F3—N1—F5	77.3 (2)
C55—O51—Cr6	135.2 (3)	C1—N1—F4	54.4 (8)
C50—O52—Cr5	133.9 (3)	C3—N1—F4	69.6 (8)
C50—O53—Cr6	130.9 (3)	F8—N1—F4	164.1 (3)
C60—O60—Cr6	133.6 (3)	F1—N1—F4	130.0 (4)
C60—O61—Cr7	130.4 (3)	F7—N1—F4	125.8 (4)
C65—O62—Cr6	129.7 (3)	F2—N1—F4	80.7 (2)
C65—O63—Cr7	135.2 (3)	F6—N1—F4	79.2 (3)
C75—O70—Cr7	128.1 (3)	F3—N1—F4	42.05 (13)
C75—O71—Cr8	134.9 (3)	F5—N1—F4	41.31 (14)
C70—O72—Cr7	133.2 (3)	N1—C1—C2	118.6 (14)
C70—O73—Cr8	129.7 (3)	N1A—C3A—C4A	116 (2)
C80—O80—Cr8	133.5 (3)	C1A—N1A—C3A	123.2 (18)
C80—O81—Cr1	129.7 (3)	C1A—N1A—F4	103.6 (16)
C85—O82—Cr8	128.3 (3)	C3A—N1A—F4	122 (2)
C85—O83—Cr1	135.4 (3)	C1A—N1A—F5	126.6 (16)
O12—C10—O11	125.7 (4)	C3A—N1A—F5	106.9 (13)
O12—C10—C11	114.3 (4)	F4—N1A—F5	57.8 (4)
O11—C10—C11	119.6 (4)	C1A—N1A—F6	90 (2)
O12—C10—C11A	118.5 (5)	C3A—N1A—F6	108 (2)
O11—C10—C11A	115.3 (5)	F4—N1A—F6	103.5 (5)
C10—C11—C13	108.0 (5)	F5—N1A—F6	54.5 (3)
C10—C11—C14	111.8 (5)	C1A—N1A—F3	100 (2)
C13—C11—C14	110.0 (3)	C3A—N1A—F3	84 (2)
C10—C11—C12	107.7 (5)	F4—N1A—F3	53.6 (4)
C13—C11—C12	109.8 (3)	F5—N1A—F3	103.1 (6)
C14—C11—C12	109.4 (3)	F6—N1A—F3	156.5 (6)
C14A—C11A—C12A	109.7 (3)	C1A—N1A—F7	85.0 (19)
C14A—C11A—C13A	109.4 (3)	C3A—N1A—F7	73 (2)
C12A—C11A—C13A	109.2 (3)	F4—N1A—F7	149.5 (6)
C14A—C11A—C10	109.7 (8)	F5—N1A—F7	93.4 (5)
C12A—C11A—C10	110.7 (8)	F6—N1A—F7	46.6 (3)
C13A—C11A—C10	108.1 (8)	F3—N1A—F7	154.7 (5)
O10—C15—O13	125.8 (4)	C1A—N1A—F2	65.8 (18)
O10—C15—C16A	118.2 (9)	C3A—N1A—F2	79.3 (16)
O13—C15—C16A	115.5 (9)	F4—N1A—F2	91.9 (6)
O10—C15—C16	117.4 (4)	F5—N1A—F2	148.1 (8)
O13—C15—C16	116.7 (4)	F6—N1A—F2	154.4 (6)
C19—C16—C18	109.9 (3)	F3—N1A—F2	45.6 (3)
C19—C16—C17	110.0 (3)	F7—N1A—F2	118.0 (5)
C18—C16—C17	109.8 (3)	C1A—N1A—F1	68.5 (12)
C19—C16—C15	107.5 (4)	C3A—N1A—F1	55.8 (11)
C18—C16—C15	108.1 (4)	F4—N1A—F1	133.4 (7)
C17—C16—C15	111.6 (4)	F5—N1A—F1	161.9 (6)
C15—C16A—C18A	112.2 (16)	F6—N1A—F1	121.8 (6)
C15—C16A—C19A	105.7 (17)	F3—N1A—F1	81.7 (4)
C18A—C16A—C19A	109.5 (3)	F7—N1A—F1	77.0 (4)
C15—C16A—C17A	110.3 (17)	F2—N1A—F1	42.09 (19)
C18A—C16A—C17A	109.5 (3)	N1A—C1A—C2A	121 (2)
C19A—C16A—C17A	109.5 (3)	N1B—C3B—C4B	116.9 (19)
O20—C20—O21	125.5 (4)	C1B—N1B—C3B	120.5 (16)
O20—C20—C21	117.9 (4)	C1B—N1B—F6	110.8 (11)
O21—C20—C21	116.6 (4)	C3B—N1B—F6	128.7 (12)
C23—C21—C24	110.0 (2)	C1B—N1B—F5	116.1 (15)
C23—C21—C20	107.5 (3)	C3B—N1B—F5	99.2 (15)
C24—C21—C20	108.5 (3)	F6—N1B—F5	56.6 (3)
C23—C21—C22	110.0 (2)	C1B—N1B—F7	116.8 (16)
C24—C21—C22	110.0 (2)	C3B—N1B—F7	97.5 (16)
C20—C21—C22	110.9 (3)	F6—N1B—F7	55.3 (3)
O23—C25—O22	125.8 (4)	F5—N1B—F7	103.5 (5)
O23—C25—C26	116.4 (4)	C1B—N1B—F4	76.6 (15)
O22—C25—C26	117.8 (4)	C3B—N1B—F4	94.9 (17)
C29—C26—C28	110.5 (3)	F6—N1B—F4	98.2 (5)
C29—C26—C27	109.6 (2)	F5—N1B—F4	50.2 (3)
C28—C26—C27	109.6 (2)	F7—N1B—F4	152.6 (6)
C29—C26—C25	110.9 (3)	C1B—N1B—F8	78.0 (15)
C28—C26—C25	106.5 (3)	C3B—N1B—F8	92.7 (17)
C27—C26—C25	109.8 (4)	F6—N1B—F8	96.5 (5)
O31—C30—O30	124.6 (4)	F5—N1B—F8	152.1 (6)
O31—C30—C31	117.6 (4)	F7—N1B—F8	49.6 (3)
O30—C30—C31	117.8 (4)	F4—N1B—F8	153.8 (5)
C30—C31—C34	110.0 (4)	C1B—N1B—F3	71.2 (12)
C30—C31—C32	109.8 (3)	C3B—N1B—F3	63.3 (14)
C34—C31—C32	110.2 (2)	F6—N1B—F3	142.7 (7)
C30—C31—C33	106.5 (4)	F5—N1B—F3	88.2 (5)
C34—C31—C33	110.2 (3)	F7—N1B—F3	159.2 (5)
C32—C31—C33	110.0 (3)	F4—N1B—F3	44.8 (2)
O32—C35—O33	126.1 (4)	F8—N1B—F3	119.6 (4)
O32—C35—C36	116.6 (4)	C1B—N1B—F1	72.1 (12)
O33—C35—C36	117.0 (4)	C3B—N1B—F1	62.3 (13)
O32—C35—C36A	118.1 (7)	F6—N1B—F1	140.0 (7)
O33—C35—C36A	113.3 (7)	F5—N1B—F1	160.1 (5)
C35—C36—C39	107.9 (4)	F7—N1B—F1	87.0 (5)
C35—C36—C38	110.7 (4)	F4—N1B—F1	120.4 (5)
C39—C36—C38	109.8 (3)	F8—N1B—F1	43.9 (2)
C35—C36—C37	109.2 (4)	F3—N1B—F1	77.1 (3)
C39—C36—C37	109.6 (3)	C1B—N1B—F2	50.2 (9)
C38—C36—C37	109.5 (3)	C3B—N1B—F2	70.3 (10)
C37A—C36A—C39A	109.5 (3)	F6—N1B—F2	161.0 (4)
C37A—C36A—C38A	109.5 (3)	F5—N1B—F2	128.4 (6)
C39A—C36A—C38A	109.5 (3)	F7—N1B—F2	127.6 (6)
C37A—C36A—C35	98.1 (15)	F4—N1B—F2	79.7 (4)
C39A—C36A—C35	115.9 (17)	F8—N1B—F2	79.4 (3)
C38A—C36A—C35	113.6 (15)	F3—N1B—F2	41.07 (18)
O42—C40—O43	125.9 (4)	F1—N1B—F2	41.49 (17)
O42—C40—C41	114.4 (4)	N1B—C1B—C2B	113.6 (17)
O43—C40—C41	119.7 (4)	O99^i—O99—C99	111.9 (11)
C43—C41—C44	110.5 (3)	O98—C99—C98	140 (2)
C43—C41—C40	110.5 (4)	O98—C99—O99	111.1 (17)
C44—C41—C40	109.3 (4)	C98—C99—O99	105.1 (15)
C40—C41—C42A	120 (2)

Symmetry code: (i) −x, −y, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···F1	0.99	1.93	2.894 (13)	163
N1—H1A···F2	0.99	2.65	3.319 (12)	125
N1—H1B···F7	0.99	2.07	3.015 (11)	158
N1—H1B···F8	0.99	2.20	2.784 (11)	116
N1A—H1A2···F4	0.99	1.89	2.79 (2)	150
N1A—H1A1···F5	0.99	2.06	2.781 (16)	128
N1A—H1A1···F6	0.99	2.20	3.11 (2)	152
N1B—H1B2···F4	0.99	2.76	3.35 (2)	119
N1B—H1B2···F5	0.99	1.98	2.948 (18)	166
N1B—H1B1···F6	0.99	2.31	2.776 (16)	108
N1B—H1B1···F7	0.99	1.99	2.956 (19)	164

(cr7co)

Crystal data

C85.42H157.48Co0.94Cr7.06F8NO33.50	Z = 4
Mr = 2311.08	F(000) = 4847
Monoclinic, P21/c	Dx = 1.268 Mg m^−3
a = 25.0305 (13) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.6392 (9) Å	µ = 0.81 mm^−1
c = 30.9101 (16) Å	T = 153 K
β = 110.025 (1)°	0.45 × 0.40 × 0.28 mm
V = 12095.4 (11) Å^3

Data collection

Bruker APEX2 diffractometer	θmax = 26.4°, θmin = 3.5°
24557 independent reflections	h = ?→?
18136 reflections with I > 2σ(I)	k = ?→?
Rint = 0.046	l = ?→?

Refinement

Refinement on F^2	207 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.053	H-atom parameters constrained
wR(F^2) = 0.161	w = 1/[σ^2(Fo^2) + (0.0827P)^2 + 18.7186P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.012
24557 reflections	Δρmax = 1.50 e Å^−3
1294 parameters	Δρmin = −1.00 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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cr1	0.17161 (2)	0.29684 (3)	0.80797 (2)	0.0292 (2)	0.798 (14)
Co1	0.17161 (2)	0.29684 (3)	0.80797 (2)	0.0292 (2)	0.202 (14)
Cr2	0.27132 (2)	0.34980 (3)	0.76166 (2)	0.0278 (2)	0.915 (14)
Co2	0.27132 (2)	0.34980 (3)	0.76166 (2)	0.0278 (2)	0.085 (14)
Cr3	0.34131 (2)	0.52213 (3)	0.75664 (2)	0.03140 (13)
Cr4	0.37913 (2)	0.68327 (3)	0.82841 (2)	0.03040 (13)
Cr5	0.32808 (2)	0.77151 (3)	0.90558 (2)	0.0332 (2)	0.781 (15)
Co5	0.32808 (2)	0.77151 (3)	0.90558 (2)	0.0332 (2)	0.219 (15)
Cr6	0.25357 (2)	0.69871 (3)	0.97086 (2)	0.0338 (2)	0.687 (15)
Co6	0.25357 (2)	0.69871 (3)	0.97086 (2)	0.0338 (2)	0.313 (15)
Cr7	0.16044 (2)	0.54378 (3)	0.95760 (2)	0.03090 (13)
Cr8	0.14641 (2)	0.36346 (3)	0.90322 (2)	0.0305 (2)	0.873 (14)
Co8	0.14641 (2)	0.36346 (3)	0.90322 (2)	0.0305 (2)	0.127 (14)
F1	0.24213 (8)	0.35115 (12)	0.81138 (6)	0.0306 (4)
F2	0.27902 (8)	0.46523 (11)	0.76605 (6)	0.0311 (4)
F3	0.35420 (8)	0.57340 (11)	0.81540 (6)	0.0325 (4)
F4	0.31901 (8)	0.70053 (12)	0.85298 (7)	0.0342 (4)
F5	0.30197 (8)	0.68207 (12)	0.93354 (7)	0.0351 (4)
F6	0.20195 (8)	0.61749 (12)	0.93223 (6)	0.0331 (4)
F7	0.19030 (8)	0.45866 (12)	0.92864 (6)	0.0324 (4)
F8	0.16074 (8)	0.38358 (11)	0.84626 (6)	0.0310 (4)
O10	0.13107 (10)	0.35860 (15)	0.75177 (8)	0.0338 (5)
O11	0.18384 (10)	0.20794 (14)	0.76998 (8)	0.0352 (5)
O12	0.26520 (10)	0.23373 (14)	0.75723 (8)	0.0351 (5)
O13	0.19497 (9)	0.36310 (14)	0.71559 (7)	0.0314 (5)
O20	0.30039 (10)	0.34534 (15)	0.71051 (8)	0.0337 (5)
O21	0.32627 (12)	0.46889 (16)	0.69719 (8)	0.0424 (6)
O22	0.34786 (10)	0.33802 (15)	0.80718 (8)	0.0346 (5)
O23	0.39582 (10)	0.43858 (15)	0.78929 (8)	0.0351 (5)
O30	0.40545 (12)	0.57709 (17)	0.74692 (9)	0.0433 (6)
O31	0.44121 (11)	0.66453 (17)	0.80480 (9)	0.0426 (6)
O32	0.28855 (11)	0.60840 (16)	0.72619 (8)	0.0431 (6)
O33	0.32730 (12)	0.71782 (15)	0.76761 (8)	0.0417 (6)
O40	0.43052 (10)	0.65061 (15)	0.88886 (8)	0.0384 (6)
O41	0.40876 (10)	0.73667 (15)	0.93610 (8)	0.0353 (5)
O42	0.40666 (11)	0.79371 (15)	0.84043 (9)	0.0396 (6)
O43	0.35529 (11)	0.85939 (15)	0.87605 (10)	0.0436 (6)
O50	0.24929 (11)	0.80736 (16)	0.87455 (10)	0.0444 (6)
O51	0.20841 (11)	0.78150 (15)	0.92744 (9)	0.0396 (6)
O52	0.33902 (11)	0.84196 (16)	0.95910 (10)	0.0461 (7)
O53	0.30693 (13)	0.77745 (17)	1.00906 (9)	0.0479 (7)
O60	0.20305 (11)	0.71859 (17)	1.00687 (9)	0.0429 (6)
O61	0.12996 (11)	0.63256 (18)	0.98340 (9)	0.0467 (7)
O62	0.29554 (10)	0.61332 (16)	1.01355 (9)	0.0407 (6)
O63	0.22661 (10)	0.52858 (16)	1.01457 (8)	0.0396 (6)
O70	0.09350 (10)	0.55439 (16)	0.90045 (9)	0.0392 (6)
O71	0.07581 (10)	0.42587 (15)	0.87831 (8)	0.0357 (5)
O72	0.11992 (11)	0.46740 (18)	0.98398 (9)	0.0447 (7)
O73	0.13350 (12)	0.34336 (17)	0.96082 (9)	0.0448 (6)
O80	0.09991 (10)	0.26822 (15)	0.87753 (8)	0.0366 (6)
O81	0.09926 (11)	0.24866 (15)	0.80552 (8)	0.0387 (6)
O82	0.21590 (11)	0.29800 (15)	0.92608 (8)	0.0375 (6)
O83	0.21483 (10)	0.23248 (14)	0.86244 (8)	0.0345 (5)
C10	0.22463 (15)	0.1887 (2)	0.75686 (11)	0.0328 (7)
C11	0.22328 (19)	0.1075 (3)	0.73430 (16)	0.0600 (8)*	0.700 (5)
C12	0.1830 (2)	0.1151 (4)	0.68469 (16)	0.0600 (8)*	0.700 (5)
H12A	0.1951	0.1600	0.6697	0.090*	0.350 (2)
H12B	0.1443	0.1251	0.6845	0.090*	0.350 (2)
H12C	0.1836	0.0652	0.6680	0.090*	0.350 (2)
H12D	0.1535	0.0736	0.6784	0.090*	0.350 (2)
H12E	0.2044	0.1084	0.6637	0.090*	0.350 (2)
H12F	0.1651	0.1683	0.6801	0.090*	0.350 (2)
C13	0.2008 (2)	0.0450 (4)	0.75956 (19)	0.0600 (8)*	0.700 (5)
H13A	0.1616	0.0584	0.7567	0.090*	0.350 (2)
H13B	0.2247	0.0444	0.7922	0.090*	0.350 (2)
H13C	0.2016	−0.0081	0.7461	0.090*	0.350 (2)
H13D	0.2303	0.0047	0.7733	0.090*	0.350 (2)
H13E	0.1673	0.0188	0.7378	0.090*	0.350 (2)
H13F	0.1903	0.0712	0.7839	0.090*	0.350 (2)
C14	0.28207 (18)	0.0833 (4)	0.7344 (2)	0.0600 (8)*	0.700 (5)
H14A	0.2961	0.1240	0.7180	0.090*	0.350 (2)
H14B	0.2797	0.0312	0.7190	0.090*	0.350 (2)
H14C	0.3082	0.0791	0.7662	0.090*	0.350 (2)
H14D	0.2932	0.0322	0.7508	0.090*	0.350 (2)
H14E	0.3097	0.1250	0.7498	0.090*	0.350 (2)
H14F	0.2811	0.0771	0.7026	0.090*	0.350 (2)
C11A	0.2282 (4)	0.0993 (6)	0.7451 (3)	0.0600 (8)*	0.300 (5)
C12A	0.1689 (4)	0.0651 (10)	0.7214 (4)	0.0600 (8)*	0.300 (5)
H12G	0.1458	0.0731	0.7411	0.090*	0.150 (2)
H12H	0.1716	0.0075	0.7159	0.090*	0.150 (2)
H12I	0.1509	0.0926	0.6919	0.090*	0.150 (2)
H12J	0.1664	0.0424	0.6915	0.090*	0.150 (2)
H12K	0.1406	0.1080	0.7167	0.090*	0.150 (2)
H12L	0.1613	0.0229	0.7407	0.090*	0.150 (2)
C13A	0.2568 (5)	0.0540 (9)	0.7902 (3)	0.0600 (8)*	0.300 (5)
H13G	0.2342	0.0603	0.8103	0.090*	0.150 (2)
H13H	0.2950	0.0758	0.8055	0.090*	0.150 (2)
H13I	0.2595	−0.0032	0.7835	0.090*	0.150 (2)
H13J	0.2916	0.0283	0.7892	0.090*	0.150 (2)
H13K	0.2308	0.0129	0.7941	0.090*	0.150 (2)
H13L	0.2663	0.0918	0.8160	0.090*	0.150 (2)
C14A	0.2636 (5)	0.0899 (10)	0.7140 (4)	0.0600 (8)*	0.300 (5)
H14G	0.2445	0.1173	0.6846	0.090*	0.150 (2)
H14H	0.2677	0.0327	0.7083	0.090*	0.150 (2)
H14I	0.3012	0.1137	0.7289	0.090*	0.150 (2)
H14J	0.2978	0.0585	0.7299	0.090*	0.150 (2)
H14K	0.2746	0.1431	0.7063	0.090*	0.150 (2)
H14L	0.2411	0.0621	0.6856	0.090*	0.150 (2)
C15	0.14544 (14)	0.3713 (2)	0.71706 (11)	0.0300 (7)
C16	0.09944 (16)	0.4002 (3)	0.67324 (14)	0.037 (2)	0.836 (8)
C17	0.04054 (17)	0.3955 (4)	0.67730 (19)	0.078 (2)	0.836 (8)
H17A	0.0118	0.4110	0.6479	0.117*	0.418 (4)
H17B	0.0386	0.4322	0.7016	0.117*	0.418 (4)
H17C	0.0333	0.3404	0.6850	0.117*	0.418 (4)
H17D	0.0440	0.3781	0.7084	0.117*	0.418 (4)
H17E	0.0172	0.3569	0.6548	0.117*	0.418 (4)
H17F	0.0226	0.4486	0.6713	0.117*	0.418 (4)
C18	0.1015 (2)	0.3473 (4)	0.63362 (17)	0.089 (3)	0.836 (8)
H18A	0.0708	0.3628	0.6053	0.133*	0.418 (4)
H18B	0.0968	0.2909	0.6407	0.133*	0.418 (4)
H18C	0.1383	0.3542	0.6293	0.133*	0.418 (4)
H18D	0.1331	0.3092	0.6449	0.133*	0.418 (4)
H18E	0.1071	0.3811	0.6095	0.133*	0.418 (4)
H18F	0.0657	0.3177	0.6209	0.133*	0.418 (4)
C19	0.1131 (3)	0.4867 (3)	0.6649 (2)	0.096 (3)	0.836 (8)
H19A	0.0842	0.5068	0.6368	0.144*	0.418 (4)
H19B	0.1505	0.4890	0.6615	0.144*	0.418 (4)
H19C	0.1132	0.5200	0.6911	0.144*	0.418 (4)
H19D	0.1478	0.5038	0.6895	0.144*	0.418 (4)
H19E	0.0814	0.5215	0.6648	0.144*	0.418 (4)
H19F	0.1188	0.4906	0.6352	0.144*	0.418 (4)
C16A	0.1005 (7)	0.3878 (10)	0.6714 (5)	0.042 (12)*	0.164 (8)
C17A	0.0653 (10)	0.3121 (10)	0.6540 (9)	0.056 (8)*	0.164 (8)
H17G	0.0438	0.2992	0.6743	0.083*	0.082 (4)
H17H	0.0906	0.2673	0.6539	0.083*	0.082 (4)
H17I	0.0389	0.3213	0.6227	0.083*	0.082 (4)
H17J	0.0717	0.2927	0.6263	0.083*	0.082 (4)
H17K	0.0249	0.3246	0.6467	0.083*	0.082 (4)
H17L	0.0767	0.2705	0.6779	0.083*	0.082 (4)
C18A	0.1249 (9)	0.4172 (13)	0.6353 (7)	0.044 (6)*	0.164 (8)
H18G	0.1472	0.3741	0.6281	0.066*	0.082 (4)
H18H	0.1494	0.4638	0.6473	0.066*	0.082 (4)
H18I	0.0937	0.4325	0.6073	0.066*	0.082 (4)
H18J	0.1130	0.4729	0.6270	0.066*	0.082 (4)
H18K	0.1108	0.3831	0.6079	0.066*	0.082 (4)
H18L	0.1665	0.4145	0.6478	0.066*	0.082 (4)
C19A	0.0629 (11)	0.4530 (13)	0.6806 (9)	0.062 (8)*	0.164 (8)
H19G	0.0469	0.4338	0.7035	0.093*	0.082 (4)
H19H	0.0320	0.4658	0.6519	0.093*	0.082 (4)
H19I	0.0857	0.5013	0.6922	0.093*	0.082 (4)
H19J	0.0628	0.5001	0.6615	0.093*	0.082 (4)
H19K	0.0777	0.4681	0.7132	0.093*	0.082 (4)
H19L	0.0240	0.4326	0.6728	0.093*	0.082 (4)
C20	0.31380 (15)	0.3965 (2)	0.68634 (12)	0.0354 (8)
C21	0.31447 (13)	0.36995 (19)	0.63941 (11)	0.0483 (10)
C22	0.3030 (2)	0.2802 (2)	0.63231 (16)	0.087 (2)
H22A	0.3035	0.2646	0.6019	0.130*	0.5
H22B	0.2656	0.2678	0.6344	0.130*	0.5
H22C	0.3324	0.2503	0.6561	0.130*	0.5
H22D	0.2975	0.2572	0.6597	0.130*	0.5
H22E	0.3354	0.2540	0.6272	0.130*	0.5
H22F	0.2686	0.2715	0.6054	0.130*	0.5
C23	0.26834 (16)	0.4172 (3)	0.60329 (13)	0.0750 (16)
H23A	0.2674	0.4013	0.5725	0.112*	0.5
H23B	0.2766	0.4748	0.6077	0.112*	0.5
H23C	0.2314	0.4060	0.6064	0.112*	0.5
H23D	0.2495	0.4534	0.6186	0.112*	0.5
H23E	0.2403	0.3799	0.5834	0.112*	0.5
H23F	0.2855	0.4488	0.5847	0.112*	0.5
C24	0.37240 (14)	0.3897 (2)	0.63614 (14)	0.0554 (11)
H24A	0.3734	0.3727	0.6061	0.083*	0.5
H24B	0.4021	0.3614	0.6606	0.083*	0.5
H24C	0.3790	0.4478	0.6397	0.083*	0.5
H24D	0.3963	0.4153	0.6648	0.083*	0.5
H24E	0.3675	0.4265	0.6103	0.083*	0.5
H24F	0.3906	0.3401	0.6312	0.083*	0.5
C25	0.39255 (14)	0.3768 (2)	0.81187 (12)	0.0337 (8)
C26	0.44754 (13)	0.34855 (19)	0.84846 (11)	0.0452 (9)
C27	0.49581 (17)	0.3501 (3)	0.82882 (17)	0.0704 (15)
H27A	0.5286	0.3208	0.8495	0.106*
H27B	0.5067	0.4060	0.8260	0.106*
H27C	0.4831	0.3246	0.7984	0.106*
C28	0.4602 (2)	0.4078 (3)	0.88817 (14)	0.092 (2)
H28A	0.4344	0.3978	0.9053	0.138*
H28B	0.4548	0.4627	0.8761	0.138*
H28C	0.4996	0.4009	0.9087	0.138*
C29	0.44089 (18)	0.2640 (2)	0.86448 (16)	0.0697 (14)
H29A	0.4784	0.2424	0.8824	0.105*
H29B	0.4232	0.2296	0.8376	0.105*
H29C	0.4169	0.2654	0.8837	0.105*
C30	0.44375 (17)	0.6242 (2)	0.77111 (12)	0.0396 (8)
C31	0.49782 (15)	0.6313 (2)	0.75959 (10)	0.0492 (10)
C32	0.48364 (19)	0.6262 (2)	0.70772 (10)	0.0537 (11)
H32A	0.4605	0.6728	0.6930	0.081*
H32B	0.4623	0.5767	0.6961	0.081*
H32C	0.5189	0.6260	0.7006	0.081*
C33	0.5354 (2)	0.5608 (3)	0.78304 (17)	0.101 (2)
H33A	0.5754	0.5768	0.7925	0.152*
H33B	0.5286	0.5155	0.7615	0.152*
H33C	0.5263	0.5446	0.8102	0.152*
C34	0.5276 (2)	0.7102 (3)	0.77783 (16)	0.097 (2)
H34A	0.5662	0.7091	0.7765	0.146*
H34B	0.5297	0.7176	0.8098	0.146*
H34C	0.5062	0.7547	0.7590	0.146*
C35	0.29138 (17)	0.6825 (2)	0.73378 (13)	0.0436 (9)
C36	0.2521 (2)	0.7347 (3)	0.69681 (16)	0.0456 (13)*	0.763 (10)
C37	0.2732 (3)	0.7372 (5)	0.65598 (19)	0.076 (3)	0.763 (10)
H37A	0.2478	0.7712	0.6317	0.115*	0.382 (5)
H37B	0.2735	0.6827	0.6441	0.115*	0.382 (5)
H37C	0.3117	0.7595	0.6659	0.115*	0.382 (5)
H37D	0.3076	0.7044	0.6628	0.115*	0.382 (5)
H37E	0.2818	0.7929	0.6504	0.115*	0.382 (5)
H37F	0.2436	0.7161	0.6286	0.115*	0.382 (5)
C38	0.2502 (4)	0.8197 (3)	0.7146 (3)	0.112 (5)	0.763 (10)
H38A	0.2257	0.8532	0.6896	0.168*	0.382 (5)
H38B	0.2887	0.8422	0.7257	0.168*	0.382 (5)
H38C	0.2351	0.8183	0.7399	0.168*	0.382 (5)
H38D	0.2740	0.8226	0.7472	0.168*	0.382 (5)
H38E	0.2109	0.8336	0.7111	0.168*	0.382 (5)
H38F	0.2646	0.8575	0.6969	0.168*	0.382 (5)
C39	0.1930 (2)	0.6973 (5)	0.6819 (2)	0.072 (2)	0.763 (10)
H39A	0.1669	0.7291	0.6569	0.108*	0.382 (5)
H39B	0.1794	0.6966	0.7081	0.108*	0.382 (5)
H39C	0.1948	0.6422	0.6713	0.108*	0.382 (5)
H39D	0.1938	0.6495	0.7006	0.108*	0.382 (5)
H39E	0.1814	0.6820	0.6494	0.108*	0.382 (5)
H39F	0.1660	0.7364	0.6862	0.108*	0.382 (5)
C36A	0.2353 (7)	0.7373 (8)	0.7059 (5)	0.0456 (13)*	0.237 (10)
C37A	0.2613 (10)	0.7835 (14)	0.6754 (8)	0.088 (6)*	0.237 (10)
H37G	0.2765	0.7454	0.6583	0.132*	0.118 (5)
H37H	0.2920	0.8179	0.6945	0.132*	0.118 (5)
H37I	0.2320	0.8168	0.6535	0.132*	0.118 (5)
H37J	0.2572	0.8413	0.6793	0.132*	0.118 (5)
H37K	0.2416	0.7688	0.6431	0.132*	0.118 (5)
H37L	0.3017	0.7700	0.6841	0.132*	0.118 (5)
C38A	0.2183 (11)	0.7959 (13)	0.7368 (8)	0.088 (6)*	0.237 (10)
H38G	0.2521	0.8248	0.7563	0.132*	0.118 (5)
H38H	0.2014	0.7661	0.7563	0.132*	0.118 (5)
H38I	0.1905	0.8344	0.7178	0.132*	0.118 (5)
H38J	0.1773	0.7920	0.7306	0.132*	0.118 (5)
H38K	0.2279	0.8508	0.7306	0.132*	0.118 (5)
H38L	0.2388	0.7825	0.7692	0.132*	0.118 (5)
C39A	0.1830 (11)	0.6914 (17)	0.6759 (9)	0.088 (6)*	0.237 (10)
H39G	0.1937	0.6557	0.6550	0.132*	0.118 (5)
H39H	0.1541	0.7295	0.6580	0.132*	0.118 (5)
H39I	0.1677	0.6594	0.6956	0.132*	0.118 (5)
H39J	0.1500	0.7074	0.6840	0.132*	0.118 (5)
H39K	0.1896	0.6336	0.6811	0.132*	0.118 (5)
H39L	0.1760	0.7037	0.6435	0.132*	0.118 (5)
C40	0.39159 (16)	0.8561 (2)	0.85617 (14)	0.0405 (9)
C41	0.42016 (16)	0.9331 (2)	0.84907 (14)	0.0538 (14)	0.921 (9)
C42	0.4049 (3)	0.9460 (4)	0.79722 (14)	0.093 (2)	0.921 (9)
H42A	0.4259	0.9923	0.7918	0.140*	0.921 (9)
H42B	0.3640	0.9559	0.7833	0.140*	0.921 (9)
H42C	0.4150	0.8979	0.7834	0.140*	0.921 (9)
C43	0.3998 (3)	1.0042 (3)	0.8699 (2)	0.107 (3)	0.921 (9)
H43A	0.4134	0.9987	0.9035	0.161*	0.921 (9)
H43B	0.3581	1.0058	0.8582	0.161*	0.921 (9)
H43C	0.4147	1.0540	0.8616	0.161*	0.921 (9)
C44	0.48410 (16)	0.9230 (3)	0.8710 (2)	0.101 (3)	0.921 (9)
H44A	0.4966	0.8775	0.8566	0.151*	0.921 (9)
H44B	0.4939	0.9127	0.9040	0.151*	0.921 (9)
H44C	0.5032	0.9721	0.8665	0.151*	0.921 (9)
C42A	0.385 (2)	1.003 (3)	0.8219 (17)	0.12 (2)*	0.079 (9)
H42D	0.3603	1.0236	0.8383	0.179*	0.079 (9)
H42E	0.3610	0.9838	0.7913	0.179*	0.079 (9)
H42F	0.4099	1.0455	0.8187	0.179*	0.079 (9)
C43A	0.447 (2)	0.957 (4)	0.8995 (7)	0.12 (2)*	0.079 (9)
H43D	0.4494	1.0160	0.9019	0.179*	0.079 (9)
H43E	0.4857	0.9347	0.9119	0.179*	0.079 (9)
H43F	0.4242	0.9367	0.9171	0.179*	0.079 (9)
C44A	0.4666 (16)	0.912 (4)	0.8294 (17)	0.12 (2)*	0.079 (9)
H44D	0.4798	0.9613	0.8188	0.179*	0.079 (9)
H44E	0.4514	0.8751	0.8035	0.179*	0.079 (9)
H44F	0.4985	0.8867	0.8534	0.179*	0.079 (9)
C45	0.44209 (15)	0.6897 (2)	0.92612 (12)	0.0342 (8)
C46	0.50138 (15)	0.6783 (2)	0.96029 (12)	0.0567 (12)
C47	0.5437 (2)	0.6931 (4)	0.93553 (19)	0.106 (3)	0.935 (8)
H47A	0.5409	0.7491	0.9251	0.159*	0.468 (4)
H47B	0.5352	0.6571	0.9089	0.159*	0.468 (4)
H47C	0.5824	0.6826	0.9567	0.159*	0.468 (4)
H47D	0.5648	0.6435	0.9354	0.159*	0.468 (4)
H47E	0.5704	0.7354	0.9515	0.159*	0.468 (4)
H47F	0.5232	0.7099	0.9038	0.159*	0.468 (4)
C48	0.5062 (3)	0.5920 (2)	0.97727 (18)	0.101 (3)	0.935 (8)
H48A	0.4988	0.5553	0.9511	0.152*	0.468 (4)
H48B	0.4783	0.5825	0.9925	0.152*	0.468 (4)
H48C	0.5446	0.5825	0.9992	0.152*	0.468 (4)
H48D	0.5157	0.5916	1.0108	0.152*	0.468 (4)
H48E	0.5361	0.5643	0.9693	0.152*	0.468 (4)
H48F	0.4699	0.5643	0.9627	0.152*	0.468 (4)
C49	0.5134 (2)	0.7360 (3)	1.00080 (15)	0.086 (2)	0.935 (8)
H49A	0.5108	0.7915	0.9896	0.129*	0.468 (4)
H49B	0.5517	0.7260	1.0228	0.129*	0.468 (4)
H49C	0.4854	0.7276	1.0161	0.129*	0.468 (4)
H49D	0.5211	0.7052	1.0293	0.129*	0.468 (4)
H49E	0.4803	0.7707	0.9962	0.129*	0.468 (4)
H49F	0.5465	0.7692	1.0029	0.129*	0.468 (4)
C47A	0.5357 (17)	0.6138 (18)	0.9465 (15)	0.055 (14)*	0.065 (8)
H47G	0.5152	0.5626	0.9421	0.082*	0.032 (4)
H47H	0.5729	0.6080	0.9707	0.082*	0.032 (4)
H47I	0.5410	0.6294	0.9176	0.082*	0.032 (4)
H47J	0.5708	0.6374	0.9449	0.082*	0.032 (4)
H47K	0.5132	0.5920	0.9162	0.082*	0.032 (4)
H47L	0.5451	0.5706	0.9693	0.082*	0.032 (4)
C48A	0.4923 (19)	0.654 (2)	1.0048 (8)	0.055 (14)*	0.065 (8)
H48G	0.4716	0.6025	1.0000	0.082*	0.032 (4)
H48H	0.4703	0.6951	1.0136	0.082*	0.032 (4)
H48I	0.5293	0.6472	1.0293	0.082*	0.032 (4)
H48J	0.5092	0.6940	1.0286	0.082*	0.032 (4)
H48K	0.5105	0.6015	1.0150	0.082*	0.032 (4)
H48L	0.4515	0.6494	0.9993	0.082*	0.032 (4)
C49A	0.5333 (17)	0.7580 (14)	0.9675 (16)	0.055 (14)*	0.065 (8)
H49G	0.5715	0.7508	0.9901	0.082*	0.032 (4)
H49H	0.5127	0.7982	0.9788	0.082*	0.032 (4)
H49I	0.5362	0.7761	0.9382	0.082*	0.032 (4)
H49J	0.5088	0.7993	0.9480	0.082*	0.032 (4)
H49K	0.5676	0.7518	0.9593	0.082*	0.032 (4)
H49L	0.5441	0.7740	0.9999	0.082*	0.032 (4)
C50	0.33473 (16)	0.8315 (2)	0.99849 (15)	0.0435 (9)
C51	0.36634 (17)	0.8905 (2)	1.03604 (14)	0.0614 (13)
C52	0.3765 (6)	0.9699 (5)	1.0153 (4)	0.0650 (16)*	0.190 (7)
H52A	0.3438	0.9819	0.9876	0.097*	0.095 (3)
H52B	0.4109	0.9657	1.0071	0.097*	0.095 (3)
H52C	0.3812	1.0131	1.0378	0.097*	0.095 (3)
H52D	0.4135	0.9919	1.0341	0.097*	0.095 (3)
H52E	0.3464	1.0081	1.0146	0.097*	0.095 (3)
H52F	0.3760	0.9607	0.9839	0.097*	0.095 (3)
C53	0.4232 (3)	0.8537 (7)	1.0645 (4)	0.0650 (16)*	0.190 (7)
H53A	0.4441	0.8914	1.0888	0.097*	0.095 (3)
H53B	0.4455	0.8425	1.0446	0.097*	0.095 (3)
H53C	0.4167	0.8035	1.0785	0.097*	0.095 (3)
H53D	0.4268	0.8002	1.0525	0.097*	0.095 (3)
H53E	0.4253	0.8491	1.0967	0.097*	0.095 (3)
H53F	0.4542	0.8881	1.0628	0.097*	0.095 (3)
C54	0.3307 (4)	0.9059 (8)	1.0665 (4)	0.0650 (16)*	0.190 (7)
H54A	0.2969	0.9372	1.0493	0.097*	0.095 (3)
H54B	0.3533	0.9360	1.0939	0.097*	0.095 (3)
H54C	0.3189	0.8545	1.0758	0.097*	0.095 (3)
H54D	0.3492	0.8813	1.0967	0.097*	0.095 (3)
H54E	0.2928	0.8824	1.0521	0.097*	0.095 (3)
H54F	0.3271	0.9640	1.0702	0.097*	0.095 (3)
C52A	0.4018 (5)	0.9460 (7)	1.0174 (4)	0.0650 (16)*	0.295 (7)
H52G	0.4363	0.9179	1.0177	0.097*	0.147 (3)
H52H	0.4123	0.9941	1.0368	0.097*	0.147 (3)
H52I	0.3796	0.9617	0.9858	0.097*	0.147 (3)
H52J	0.3825	0.9979	1.0091	0.097*	0.147 (3)
H52K	0.4065	0.9217	0.9900	0.097*	0.147 (3)
H52L	0.4392	0.9541	1.0410	0.097*	0.147 (3)
C53A	0.4048 (5)	0.8467 (6)	1.0785 (3)	0.0650 (16)*	0.295 (7)
H53G	0.4236	0.8018	1.0689	0.097*	0.147 (3)
H53H	0.3821	0.8261	1.0963	0.097*	0.147 (3)
H53I	0.4336	0.8839	1.0975	0.097*	0.147 (3)
H53J	0.4026	0.8727	1.1062	0.097*	0.147 (3)
H53K	0.4441	0.8485	1.0789	0.097*	0.147 (3)
H53L	0.3926	0.7906	1.0776	0.097*	0.147 (3)
C54A	0.3216 (3)	0.9385 (7)	1.0479 (4)	0.0650 (16)*	0.295 (7)
H54G	0.2992	0.9700	1.0211	0.097*	0.147 (3)
H54H	0.3403	0.9748	1.0736	0.097*	0.147 (3)
H54I	0.2965	0.9017	1.0567	0.097*	0.147 (3)
H54J	0.3249	0.9276	1.0799	0.097*	0.147 (3)
H54K	0.2837	0.9229	1.0273	0.097*	0.147 (3)
H54L	0.3275	0.9960	1.0442	0.097*	0.147 (3)
C52B	0.4221 (4)	0.9136 (8)	1.0298 (4)	0.0650 (16)*	0.180 (7)
H52M	0.4434	0.9501	1.0545	0.097*	0.090 (3)
H52N	0.4142	0.9403	1.0000	0.097*	0.090 (3)
H52O	0.4448	0.8651	1.0308	0.097*	0.090 (3)
H52P	0.4248	0.8869	1.0023	0.097*	0.090 (3)
H52Q	0.4541	0.8967	1.0569	0.097*	0.090 (3)
H52R	0.4235	0.9719	1.0261	0.097*	0.090 (3)
C53B	0.3789 (6)	0.8546 (7)	1.0840 (3)	0.0650 (16)*	0.180 (7)
H53M	0.4002	0.8936	1.1073	0.097*	0.090 (3)
H53N	0.4016	0.8056	1.0869	0.097*	0.090 (3)
H53O	0.3431	0.8416	1.0886	0.097*	0.090 (3)
H53P	0.3631	0.8002	1.0812	0.097*	0.090 (3)
H53Q	0.3617	0.8882	1.1017	0.097*	0.090 (3)
H53R	0.4202	0.8522	1.0999	0.097*	0.090 (3)
C54B	0.3287 (4)	0.9643 (5)	1.0307 (4)	0.0650 (16)*	0.180 (7)
H54M	0.3477	1.0034	1.0547	0.097*	0.090 (3)
H54N	0.2924	0.9485	1.0336	0.097*	0.090 (3)
H54O	0.3219	0.9884	1.0004	0.097*	0.090 (3)
H54P	0.2936	0.9568	1.0044	0.097*	0.090 (3)
H54Q	0.3489	1.0117	1.0255	0.097*	0.090 (3)
H54R	0.3194	0.9718	1.0587	0.097*	0.090 (3)
C52C	0.4300 (2)	0.8788 (7)	1.0471 (4)	0.0650 (16)*	0.335 (7)
H52S	0.4509	0.9179	1.0704	0.097*	0.168 (3)
H52T	0.4394	0.8867	1.0190	0.097*	0.168 (3)
H52U	0.4407	0.8242	1.0588	0.097*	0.168 (3)
H52V	0.4364	0.8347	1.0284	0.097*	0.168 (3)
H52X	0.4480	0.8659	1.0798	0.097*	0.168 (3)
H52Y	0.4466	0.9283	1.0401	0.097*	0.168 (3)
C53C	0.3512 (5)	0.8737 (7)	1.0791 (3)	0.0650 (16)*	0.335 (7)
H53S	0.3703	0.9129	1.1031	0.097*	0.168 (3)
H53T	0.3636	0.8194	1.0904	0.097*	0.168 (3)
H53U	0.3100	0.8781	1.0716	0.097*	0.168 (3)
H53V	0.3256	0.8273	1.0736	0.097*	0.168 (3)
H53X	0.3323	0.9209	1.0863	0.097*	0.168 (3)
H53Y	0.3860	0.8622	1.1051	0.097*	0.168 (3)
C54C	0.3506 (5)	0.9773 (4)	1.0210 (4)	0.0650 (16)*	0.335 (7)
H54S	0.3723	1.0138	1.0456	0.097*	0.168 (3)
H54T	0.3098	0.9854	1.0147	0.097*	0.168 (3)
H54U	0.3594	0.9884	0.9930	0.097*	0.168 (3)
H54V	0.3221	0.9779	0.9900	0.097*	0.168 (3)
H54X	0.3846	1.0064	1.0208	0.097*	0.168 (3)
H54Y	0.3349	1.0034	1.0425	0.097*	0.168 (3)
C55	0.20850 (16)	0.8105 (2)	0.89028 (15)	0.0409 (9)
C56	0.15299 (17)	0.8509 (2)	0.86102 (16)	0.0743 (16)
C57	0.1577 (4)	0.8881 (5)	0.8177 (2)	0.157 (4)*
H57A	0.1672	0.8463	0.7992	0.235*	0.5
H57B	0.1875	0.9292	0.8261	0.235*	0.5
H57C	0.1213	0.9129	0.7997	0.235*	0.5
H57D	0.1502	0.9460	0.8175	0.235*	0.5
H57E	0.1298	0.8631	0.7906	0.235*	0.5
H57F	0.1960	0.8794	0.8169	0.235*	0.5
C58	0.1060 (2)	0.7872 (3)	0.8479 (2)	0.091 (2)
H58A	0.1022	0.7644	0.8760	0.136*	0.5
H58B	0.1159	0.7444	0.8302	0.136*	0.5
H58C	0.0700	0.8119	0.8292	0.136*	0.5
H58D	0.0899	0.7827	0.8143	0.136*	0.5
H58E	0.0761	0.8028	0.8601	0.136*	0.5
H58F	0.1221	0.7352	0.8610	0.136*	0.5
C59	0.1383 (3)	0.9151 (3)	0.8903 (2)	0.151 (4)
H59A	0.1352	0.8903	0.9181	0.226*	0.5
H59B	0.1020	0.9403	0.8726	0.226*	0.5
H59C	0.1683	0.9560	0.8991	0.226*	0.5
H59D	0.1351	0.9674	0.8751	0.226*	0.5
H59E	0.1683	0.9175	0.9206	0.226*	0.5
H59F	0.1020	0.9017	0.8941	0.226*	0.5
C60	0.15309 (16)	0.6969 (2)	1.00217 (13)	0.0397 (9)
C61	0.11681 (14)	0.7518 (2)	1.01990 (11)	0.0523 (11)
C62	0.06401 (15)	0.7741 (3)	0.97926 (12)	0.0707 (15)
H62A	0.0379	0.8049	0.9903	0.106*
H62B	0.0451	0.7250	0.9640	0.106*
H62C	0.0751	0.8066	0.9573	0.106*
C63	0.14945 (18)	0.8273 (2)	1.04126 (16)	0.0754 (16)
H63A	0.1324	0.8512	1.0625	0.113*
H63B	0.1477	0.8660	1.0169	0.113*
H63C	0.1892	0.8134	1.0582	0.113*
C64	0.0995 (2)	0.7057 (3)	1.05561 (13)	0.0701 (15)
H64A	0.1316	0.7040	1.0847	0.105*
H64B	0.0886	0.6508	1.0447	0.105*
H64C	0.0672	0.7327	1.0604	0.105*
C65	0.27722 (15)	0.5547 (2)	1.02977 (12)	0.0364 (8)
C66	0.31785 (15)	0.5109 (2)	1.07046 (13)	0.0564 (11)
C67	0.37869 (17)	0.5369 (4)	1.0783 (2)	0.132 (4)
H67A	0.3925	0.5097	1.0560	0.198*
H67B	0.4029	0.5225	1.1096	0.198*
H67C	0.3799	0.5952	1.0742	0.198*
C68	0.3008 (3)	0.5324 (5)	1.11154 (17)	0.197 (6)
H68A	0.3258	0.5750	1.1293	0.295*
H68B	0.3043	0.4849	1.1310	0.295*
H68C	0.2613	0.5512	1.1008	0.295*
C69	0.3122 (2)	0.4206 (2)	1.0618 (2)	0.125 (3)
H69A	0.2722	0.4070	1.0461	0.188*
H69B	0.3266	0.3920	1.0912	0.188*
H69C	0.3344	0.4049	1.0424	0.188*
C70	0.12008 (16)	0.3914 (3)	0.98684 (13)	0.0451 (10)
C71	0.10375 (18)	0.3528 (3)	1.02488 (14)	0.0772 (17)
C72	0.0477 (3)	0.3984 (6)	1.0183 (4)	0.0837 (14)*	0.466 (7)
H72A	0.0207	0.3881	0.9873	0.126*	0.233 (3)
H72B	0.0554	0.4562	1.0222	0.126*	0.233 (3)
H72C	0.0314	0.3798	1.0412	0.126*	0.233 (3)
H72D	0.0510	0.4279	1.0465	0.126*	0.233 (3)
H72E	0.0163	0.3598	1.0116	0.126*	0.233 (3)
H72F	0.0402	0.4363	0.9926	0.126*	0.233 (3)
C73	0.0913 (5)	0.2634 (3)	1.0207 (4)	0.0837 (14)*	0.466 (7)
H73A	0.0629	0.2519	0.9905	0.126*	0.233 (3)
H73B	0.0766	0.2467	1.0449	0.126*	0.233 (3)
H73C	0.1264	0.2339	1.0241	0.126*	0.233 (3)
H73D	0.1144	0.2364	1.0492	0.126*	0.233 (3)
H73E	0.1007	0.2416	0.9948	0.126*	0.233 (3)
H73F	0.0509	0.2545	1.0156	0.126*	0.233 (3)
C74	0.1456 (4)	0.3734 (6)	1.0723 (2)	0.0837 (14)*	0.466 (7)
H74A	0.1690	0.4192	1.0698	0.126*	0.233 (3)
H74B	0.1701	0.3270	1.0848	0.126*	0.233 (3)
H74C	0.1246	0.3874	1.0928	0.126*	0.233 (3)
H74D	0.1401	0.3365	1.0951	0.126*	0.233 (3)
H74E	0.1391	0.4288	1.0802	0.126*	0.233 (3)
H74F	0.1845	0.3683	1.0721	0.126*	0.233 (3)
C72A	0.0746 (4)	0.4046 (5)	1.0501 (3)	0.0837 (14)*	0.534 (7)
H72G	0.1025	0.4408	1.0711	0.126*	0.267 (3)
H72H	0.0577	0.3704	1.0678	0.126*	0.267 (3)
H72I	0.0447	0.4364	1.0278	0.126*	0.267 (3)
H72J	0.0341	0.3909	1.0400	0.126*	0.267 (3)
H72K	0.0789	0.4614	1.0434	0.126*	0.267 (3)
H72L	0.0919	0.3953	1.0833	0.126*	0.267 (3)
C73A	0.0686 (4)	0.2774 (4)	1.0060 (4)	0.0837 (14)*	0.534 (7)
H73G	0.0850	0.2485	0.9859	0.126*	0.267 (3)
H73H	0.0294	0.2928	0.9884	0.126*	0.267 (3)
H73I	0.0689	0.2425	1.0316	0.126*	0.267 (3)
H73J	0.0372	0.2740	1.0181	0.126*	0.267 (3)
H73K	0.0928	0.2297	1.0156	0.126*	0.267 (3)
H73L	0.0533	0.2800	0.9723	0.126*	0.267 (3)
C74A	0.1621 (2)	0.3256 (6)	1.0585 (3)	0.0837 (14)*	0.534 (7)
H74G	0.1788	0.2863	1.0432	0.126*	0.267 (3)
H74H	0.1573	0.3009	1.0857	0.126*	0.267 (3)
H74I	0.1874	0.3722	1.0679	0.126*	0.267 (3)
H74J	0.1702	0.3533	1.0880	0.126*	0.267 (3)
H74K	0.1917	0.3387	1.0455	0.126*	0.267 (3)
H74L	0.1616	0.2674	1.0633	0.126*	0.267 (3)
C75	0.06324 (14)	0.4995 (2)	0.87626 (12)	0.0340 (8)
C76	0.00519 (14)	0.52147 (19)	0.84183 (11)	0.0484 (10)
C77	0.0025 (2)	0.4918 (3)	0.79454 (13)	0.091 (2)
H77A	−0.0346	0.5055	0.7718	0.136*	0.5
H77B	0.0076	0.4334	0.7954	0.136*	0.5
H77C	0.0327	0.5174	0.7860	0.136*	0.5
H77D	0.0384	0.4653	0.7970	0.136*	0.5
H77E	−0.0038	0.5375	0.7734	0.136*	0.5
H77F	−0.0289	0.4535	0.7828	0.136*	0.5
C78	−0.00507 (18)	0.61163 (19)	0.84058 (16)	0.0627 (13)
H78A	−0.0423	0.6238	0.8176	0.094*	0.5
H78B	0.0247	0.6393	0.8324	0.094*	0.5
H78C	−0.0042	0.6299	0.8710	0.094*	0.5
H78D	0.0277	0.6382	0.8630	0.094*	0.5
H78E	−0.0392	0.6227	0.8483	0.094*	0.5
H78F	−0.0103	0.6321	0.8097	0.094*	0.5
C79	−0.03902 (18)	0.4780 (3)	0.85693 (19)	0.0847 (19)
H79A	−0.0771	0.4897	0.8352	0.127*	0.5
H79B	−0.0363	0.4964	0.8877	0.127*	0.5
H79C	−0.0321	0.4200	0.8576	0.127*	0.5
H79D	−0.0199	0.4477	0.8852	0.127*	0.5
H79E	−0.0607	0.4410	0.8326	0.127*	0.5
H79F	−0.0649	0.5174	0.8627	0.127*	0.5
C80	0.07918 (15)	0.2393 (2)	0.83748 (12)	0.0347 (8)
C81	0.02694 (14)	0.1868 (2)	0.82731 (11)	0.0472 (10)
C82	−0.01437 (19)	0.2053 (3)	0.77927 (13)	0.0852 (19)
H82A	−0.0482	0.1714	0.7728	0.128*	0.5
H82B	0.0040	0.1945	0.7565	0.128*	0.5
H82C	−0.0255	0.2620	0.7776	0.128*	0.5
H82D	0.0018	0.2472	0.7651	0.128*	0.5
H82E	−0.0505	0.2241	0.7814	0.128*	0.5
H82F	−0.0210	0.1566	0.7604	0.128*	0.5
C83	−0.0021 (2)	0.1998 (3)	0.86267 (15)	0.0834 (18)
H83A	−0.0355	0.1648	0.8555	0.125*	0.5
H83B	−0.0139	0.2561	0.8619	0.125*	0.5
H83C	0.0246	0.1869	0.8934	0.125*	0.5
H83D	0.0189	0.2404	0.8850	0.125*	0.5
H83E	−0.0026	0.1492	0.8787	0.125*	0.5
H83F	−0.0411	0.2183	0.8471	0.125*	0.5
C84	0.0481 (2)	0.1007 (2)	0.8294 (2)	0.097 (2)
H84A	0.0160	0.0636	0.8235	0.145*	0.5
H84B	0.0759	0.0901	0.8601	0.145*	0.5
H84C	0.0661	0.0930	0.8061	0.145*	0.5
H84D	0.0894	0.1009	0.8363	0.145*	0.5
H84E	0.0294	0.0744	0.7997	0.145*	0.5
H84F	0.0392	0.0715	0.8536	0.145*	0.5
C85	0.23199 (15)	0.2428 (2)	0.90543 (12)	0.0336 (8)
C86	0.2754 (3)	0.1838 (4)	0.93333 (18)	0.0495 (16)	0.795 (11)
C87	0.2959 (3)	0.2018 (5)	0.98481 (16)	0.086 (3)	0.795 (11)
H87A	0.3104	0.2569	0.9902	0.129*	0.397 (5)
H87B	0.3263	0.1642	1.0010	0.129*	0.397 (5)
H87C	0.2642	0.1958	0.9963	0.129*	0.397 (5)
H87D	0.2902	0.1543	1.0015	0.129*	0.397 (5)
H87E	0.2743	0.2471	0.9907	0.129*	0.397 (5)
H87F	0.3364	0.2155	0.9953	0.129*	0.397 (5)
C88	0.2485 (4)	0.1004 (4)	0.9244 (3)	0.188 (9)	0.795 (11)
H88A	0.2371	0.0880	0.8915	0.282*	0.397 (5)
H88B	0.2150	0.0992	0.9340	0.282*	0.397 (5)
H88C	0.2762	0.0604	0.9420	0.282*	0.397 (5)
H88D	0.2484	0.0771	0.9535	0.282*	0.397 (5)
H88E	0.2705	0.0658	0.9110	0.282*	0.397 (5)
H88F	0.2094	0.1046	0.9030	0.282*	0.397 (5)
C89	0.3267 (3)	0.1853 (7)	0.9170 (2)	0.127 (5)	0.795 (11)
H89A	0.3139	0.1756	0.8837	0.190*	0.397 (5)
H89B	0.3537	0.1434	0.9330	0.190*	0.397 (5)
H89C	0.3453	0.2380	0.9238	0.190*	0.397 (5)
H89D	0.3614	0.1957	0.9433	0.190*	0.397 (5)
H89E	0.3215	0.2279	0.8940	0.190*	0.397 (5)
H89F	0.3300	0.1333	0.9032	0.190*	0.397 (5)
C86A	0.2749 (15)	0.175 (2)	0.9396 (13)	0.0495 (16)	0.205 (11)
C87A	0.3255 (6)	0.2222 (13)	0.9705 (6)	0.071 (6)*	0.205 (11)
H87G	0.3419	0.2541	0.9515	0.106*	0.103 (5)
H87H	0.3542	0.1849	0.9896	0.106*	0.103 (5)
H87I	0.3131	0.2580	0.9904	0.106*	0.103 (5)
H87J	0.3309	0.2105	1.0028	0.106*	0.103 (5)
H87K	0.3186	0.2798	0.9647	0.106*	0.103 (5)
H87L	0.3597	0.2067	0.9639	0.106*	0.103 (5)
C88A	0.2369 (8)	0.1422 (13)	0.9557 (7)	0.071 (6)*	0.205 (11)
H88G	0.2547	0.0980	0.9766	0.106*	0.103 (5)
H88H	0.2048	0.1214	0.9299	0.106*	0.103 (5)
H88I	0.2233	0.1829	0.9723	0.106*	0.103 (5)
H88J	0.2005	0.1702	0.9426	0.106*	0.103 (5)
H88K	0.2504	0.1468	0.9893	0.106*	0.103 (5)
H88L	0.2319	0.0853	0.9470	0.106*	0.103 (5)
C89A	0.2964 (9)	0.1227 (11)	0.9063 (7)	0.071 (6)*	0.205 (11)
H89G	0.3237	0.1538	0.8968	0.106*	0.103 (5)
H89H	0.2640	0.1078	0.8791	0.106*	0.103 (5)
H89I	0.3148	0.0739	0.9224	0.106*	0.103 (5)
H89J	0.2779	0.0699	0.9020	0.106*	0.103 (5)
H89K	0.3377	0.1159	0.9197	0.106*	0.103 (5)
H89L	0.2868	0.1497	0.8764	0.106*	0.103 (5)
C4	0.3205 (6)	0.4320 (8)	0.9178 (5)	0.0618 (16)*	0.358 (5)
H4A	0.3044	0.4314	0.9426	0.093*	0.358 (5)
H4B	0.3621	0.4325	0.9312	0.093*	0.358 (5)
H4C	0.3080	0.3839	0.8987	0.093*	0.358 (5)
C3	0.3009 (5)	0.5039 (9)	0.8895 (6)	0.0519 (13)*	0.358 (5)
H3A	0.3080	0.5510	0.9102	0.062*	0.358 (5)
H3B	0.3247	0.5105	0.8699	0.062*	0.358 (5)
N1	0.2423 (4)	0.5058 (7)	0.8601 (3)	0.0486 (16)*	0.358 (5)
H1A	0.2195	0.4988	0.8804	0.058*	0.358 (5)
H1B	0.2359	0.4571	0.8406	0.058*	0.358 (5)
C1	0.2172 (5)	0.5716 (10)	0.8299 (5)	0.0519 (13)*	0.358 (5)
H1C	0.2389	0.5786	0.8087	0.062*	0.358 (5)
H1D	0.2230	0.6209	0.8489	0.062*	0.358 (5)
C2	0.1568 (5)	0.5678 (9)	0.8017 (5)	0.0618 (16)*	0.358 (5)
H2A	0.1488	0.5166	0.7850	0.093*	0.358 (5)
H2B	0.1474	0.6123	0.7796	0.093*	0.358 (5)
H2C	0.1337	0.5719	0.8216	0.093*	0.358 (5)
C4A	0.3448 (8)	0.5013 (13)	0.9315 (6)	0.0618 (16)*	0.273 (10)
H4A1	0.3719	0.5387	0.9257	0.093*	0.273 (10)
H4A2	0.3635	0.4496	0.9418	0.093*	0.273 (10)
H4A3	0.3315	0.5235	0.9554	0.093*	0.273 (10)
C3A	0.2962 (12)	0.4898 (13)	0.8890 (9)	0.0519 (13)*	0.273 (10)
H3A1	0.3102	0.4631	0.8663	0.062*	0.273 (10)
H3A2	0.2694	0.4524	0.8957	0.062*	0.273 (10)
N1A	0.2651 (6)	0.5603 (9)	0.8677 (5)	0.0486 (16)*	0.273 (10)
H1A1	0.2533	0.5883	0.8912	0.058*	0.273 (10)
H1A2	0.2920	0.5964	0.8599	0.058*	0.273 (10)
C1A	0.2155 (10)	0.5527 (12)	0.8270 (8)	0.0519 (13)*	0.273 (10)
H1A3	0.1882	0.5163	0.8339	0.062*	0.273 (10)
H1A4	0.2268	0.5271	0.8025	0.062*	0.273 (10)
C2A	0.1866 (9)	0.6286 (11)	0.8093 (7)	0.0618 (16)*	0.273 (10)
H2A1	0.1777	0.6565	0.8340	0.093*	0.273 (10)
H2A2	0.1513	0.6176	0.7838	0.093*	0.273 (10)
H2A3	0.2114	0.6624	0.7984	0.093*	0.273 (10)
C4B	0.3284 (7)	0.4739 (11)	0.9374 (4)	0.0618 (16)*	0.367 (10)
H4B1	0.3311	0.5246	0.9542	0.093*	0.367 (10)
H4B2	0.3667	0.4529	0.9426	0.093*	0.367 (10)
H4B3	0.3066	0.4348	0.9483	0.093*	0.367 (10)
C3B	0.2997 (8)	0.4881 (12)	0.8880 (5)	0.0519 (13)*	0.367 (10)
H3B1	0.3283	0.5082	0.8750	0.062*	0.367 (10)
H3B2	0.2857	0.4359	0.8731	0.062*	0.367 (10)
N1B	0.2529 (5)	0.5436 (8)	0.8757 (4)	0.0486 (16)*	0.367 (10)
H1B1	0.2681	0.5960	0.8897	0.058*	0.367 (10)
H1B2	0.2264	0.5250	0.8912	0.058*	0.367 (10)
C1B	0.2194 (8)	0.5587 (12)	0.8284 (5)	0.0519 (13)*	0.367 (10)
H1B3	0.2027	0.5072	0.8140	0.062*	0.367 (10)
H1B4	0.2451	0.5777	0.8123	0.062*	0.367 (10)
C2B	0.1733 (6)	0.6173 (9)	0.8204 (6)	0.0618 (16)*	0.367 (10)
H2B1	0.1439	0.5952	0.8314	0.093*	0.367 (10)
H2B2	0.1568	0.6289	0.7874	0.093*	0.367 (10)
H2B3	0.1885	0.6670	0.8372	0.093*	0.367 (10)
O99	0.0290 (2)	0.0136 (4)	1.0085 (2)	0.144 (2)*
C99	0.0510 (6)	0.0261 (8)	0.9710 (5)	0.169 (4)*
O98	0.0228 (7)	−0.0007 (10)	0.9388 (6)	0.167 (5)*	0.5
C98	0.1063 (8)	0.0493 (12)	0.9925 (7)	0.135 (6)*	0.5
H98A	0.1311	0.0020	0.9982	0.202*	0.5
H98B	0.1101	0.0753	1.0218	0.202*	0.5
H98C	0.1174	0.0872	0.9728	0.202*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.0330 (3)	0.0274 (3)	0.0262 (3)	−0.0042 (2)	0.0089 (2)	−0.0008 (2)
Co1	0.0330 (3)	0.0274 (3)	0.0262 (3)	−0.0042 (2)	0.0089 (2)	−0.0008 (2)
Cr2	0.0273 (3)	0.0302 (3)	0.0233 (3)	−0.0027 (2)	0.0055 (2)	−0.0004 (2)
Co2	0.0273 (3)	0.0302 (3)	0.0233 (3)	−0.0027 (2)	0.0055 (2)	−0.0004 (2)
Cr3	0.0357 (3)	0.0322 (3)	0.0246 (3)	−0.0078 (2)	0.0082 (2)	−0.0023 (2)
Cr4	0.0309 (3)	0.0309 (3)	0.0271 (3)	−0.0048 (2)	0.0070 (2)	−0.0017 (2)
Cr5	0.0272 (3)	0.0293 (3)	0.0414 (4)	−0.0028 (2)	0.0094 (2)	−0.0036 (2)
Co5	0.0272 (3)	0.0293 (3)	0.0414 (4)	−0.0028 (2)	0.0094 (2)	−0.0036 (2)
Cr6	0.0308 (3)	0.0323 (3)	0.0371 (3)	−0.0004 (2)	0.0102 (2)	−0.0071 (2)
Co6	0.0308 (3)	0.0323 (3)	0.0371 (3)	−0.0004 (2)	0.0102 (2)	−0.0071 (2)
Cr7	0.0273 (3)	0.0385 (3)	0.0260 (3)	−0.0045 (2)	0.0080 (2)	−0.0086 (2)
Cr8	0.0308 (3)	0.0331 (3)	0.0266 (3)	−0.0054 (2)	0.0087 (2)	−0.0018 (2)
Co8	0.0308 (3)	0.0331 (3)	0.0266 (3)	−0.0054 (2)	0.0087 (2)	−0.0018 (2)
F1	0.0298 (10)	0.0367 (11)	0.0225 (9)	−0.0052 (8)	0.0053 (8)	−0.0011 (8)
F2	0.0305 (10)	0.0314 (10)	0.0289 (10)	−0.0020 (8)	0.0068 (8)	0.0000 (8)
F3	0.0369 (10)	0.0320 (10)	0.0261 (9)	−0.0039 (8)	0.0077 (8)	−0.0016 (8)
F4	0.0281 (10)	0.0354 (11)	0.0349 (10)	−0.0021 (8)	0.0052 (8)	−0.0004 (8)
F5	0.0343 (10)	0.0296 (10)	0.0389 (11)	−0.0027 (8)	0.0094 (9)	−0.0037 (8)
F6	0.0293 (10)	0.0359 (11)	0.0311 (10)	−0.0029 (8)	0.0065 (8)	−0.0074 (8)
F7	0.0293 (10)	0.0380 (11)	0.0289 (10)	−0.0032 (8)	0.0088 (8)	−0.0046 (8)
F8	0.0341 (10)	0.0307 (10)	0.0274 (9)	−0.0044 (8)	0.0097 (8)	0.0000 (8)
O10	0.0307 (12)	0.0387 (14)	0.0295 (12)	0.0003 (10)	0.0073 (10)	−0.0018 (10)
O11	0.0379 (13)	0.0311 (13)	0.0359 (13)	−0.0056 (10)	0.0116 (11)	−0.0045 (10)
O12	0.0352 (13)	0.0316 (13)	0.0353 (13)	−0.0012 (11)	0.0078 (11)	−0.0021 (10)
O13	0.0277 (12)	0.0374 (13)	0.0248 (11)	−0.0022 (10)	0.0035 (9)	0.0003 (10)
O20	0.0361 (13)	0.0368 (13)	0.0278 (12)	−0.0028 (10)	0.0104 (10)	−0.0031 (10)
O21	0.0553 (16)	0.0434 (15)	0.0290 (13)	−0.0133 (13)	0.0148 (12)	−0.0052 (11)
O22	0.0292 (12)	0.0406 (14)	0.0294 (12)	−0.0002 (10)	0.0041 (10)	0.0024 (10)
O23	0.0306 (12)	0.0378 (14)	0.0358 (13)	−0.0017 (10)	0.0097 (10)	−0.0058 (11)
O30	0.0518 (16)	0.0487 (16)	0.0335 (13)	−0.0180 (13)	0.0197 (12)	−0.0085 (12)
O31	0.0405 (14)	0.0516 (16)	0.0399 (14)	−0.0122 (12)	0.0191 (12)	−0.0127 (12)
O32	0.0486 (16)	0.0382 (15)	0.0315 (13)	−0.0079 (12)	−0.0007 (11)	0.0043 (11)
O33	0.0519 (16)	0.0372 (14)	0.0292 (13)	−0.0054 (12)	0.0052 (12)	0.0042 (11)
O40	0.0327 (13)	0.0406 (14)	0.0346 (13)	0.0049 (11)	0.0023 (10)	−0.0061 (11)
O41	0.0298 (12)	0.0357 (13)	0.0374 (13)	0.0000 (10)	0.0074 (10)	−0.0057 (11)
O42	0.0417 (14)	0.0350 (14)	0.0427 (14)	−0.0074 (11)	0.0153 (12)	−0.0020 (11)
O43	0.0381 (14)	0.0319 (14)	0.0619 (17)	−0.0023 (11)	0.0187 (13)	0.0021 (12)
O50	0.0393 (15)	0.0390 (15)	0.0512 (16)	0.0017 (12)	0.0105 (13)	0.0082 (12)
O51	0.0365 (14)	0.0341 (14)	0.0450 (15)	0.0085 (11)	0.0099 (12)	0.0006 (12)
O52	0.0394 (15)	0.0336 (14)	0.0628 (19)	−0.0088 (11)	0.0142 (13)	−0.0127 (13)
O53	0.0582 (18)	0.0387 (15)	0.0422 (15)	−0.0086 (13)	0.0111 (13)	−0.0119 (12)
O60	0.0354 (14)	0.0483 (16)	0.0437 (15)	−0.0014 (12)	0.0118 (12)	−0.0165 (12)
O61	0.0342 (14)	0.0612 (18)	0.0464 (15)	−0.0052 (13)	0.0162 (12)	−0.0225 (14)
O62	0.0285 (13)	0.0487 (16)	0.0399 (14)	−0.0031 (11)	0.0055 (11)	−0.0057 (12)
O63	0.0352 (14)	0.0518 (16)	0.0294 (12)	−0.0073 (12)	0.0080 (11)	−0.0040 (11)
O70	0.0331 (13)	0.0422 (15)	0.0388 (14)	−0.0020 (11)	0.0078 (11)	−0.0084 (12)
O71	0.0276 (12)	0.0416 (15)	0.0352 (13)	−0.0034 (11)	0.0072 (10)	−0.0020 (11)
O72	0.0379 (14)	0.063 (2)	0.0375 (14)	−0.0115 (13)	0.0183 (12)	−0.0113 (13)
O73	0.0500 (16)	0.0498 (16)	0.0381 (14)	−0.0063 (13)	0.0196 (13)	0.0046 (13)
O80	0.0391 (14)	0.0373 (14)	0.0319 (13)	−0.0097 (11)	0.0104 (11)	−0.0004 (11)
O81	0.0417 (14)	0.0401 (14)	0.0318 (13)	−0.0126 (11)	0.0095 (11)	−0.0035 (11)
O82	0.0395 (14)	0.0398 (14)	0.0278 (12)	−0.0026 (11)	0.0046 (11)	0.0000 (11)
O83	0.0407 (14)	0.0306 (13)	0.0296 (12)	0.0014 (10)	0.0087 (11)	0.0033 (10)
C10	0.0347 (18)	0.0317 (18)	0.0272 (17)	0.0005 (15)	0.0044 (14)	−0.0003 (14)
C15	0.0322 (18)	0.0270 (17)	0.0271 (16)	−0.0029 (14)	0.0054 (14)	−0.0039 (13)
C16	0.030 (3)	0.040 (3)	0.034 (3)	0.0073 (19)	0.0005 (18)	0.005 (2)
C17	0.034 (3)	0.123 (6)	0.063 (4)	0.018 (3)	0.001 (3)	0.027 (4)
C18	0.074 (4)	0.135 (7)	0.034 (3)	0.041 (5)	−0.013 (3)	−0.020 (4)
C19	0.080 (5)	0.063 (4)	0.105 (6)	−0.003 (4)	−0.020 (4)	0.045 (4)
C20	0.0344 (18)	0.043 (2)	0.0277 (17)	−0.0071 (16)	0.0095 (15)	−0.0026 (16)
C21	0.063 (3)	0.053 (2)	0.033 (2)	−0.014 (2)	0.0219 (19)	−0.0097 (18)
C22	0.154 (6)	0.067 (3)	0.060 (3)	−0.047 (4)	0.064 (4)	−0.036 (3)
C23	0.059 (3)	0.131 (5)	0.027 (2)	−0.002 (3)	0.005 (2)	−0.010 (3)
C24	0.065 (3)	0.063 (3)	0.050 (2)	0.003 (2)	0.035 (2)	0.002 (2)
C25	0.0290 (18)	0.040 (2)	0.0299 (17)	0.0032 (15)	0.0070 (14)	−0.0091 (15)
C26	0.0304 (19)	0.052 (2)	0.044 (2)	0.0073 (17)	0.0015 (16)	−0.0071 (19)
C27	0.038 (2)	0.071 (3)	0.100 (4)	0.013 (2)	0.020 (3)	0.009 (3)
C28	0.075 (4)	0.111 (5)	0.053 (3)	0.031 (3)	−0.027 (3)	−0.036 (3)
C29	0.048 (3)	0.079 (4)	0.069 (3)	0.014 (2)	0.003 (2)	0.027 (3)
C30	0.047 (2)	0.043 (2)	0.0317 (18)	−0.0076 (17)	0.0162 (17)	−0.0004 (16)
C31	0.053 (2)	0.061 (3)	0.041 (2)	−0.015 (2)	0.0265 (19)	−0.0061 (19)
C32	0.070 (3)	0.055 (3)	0.047 (2)	−0.016 (2)	0.035 (2)	−0.009 (2)
C33	0.058 (3)	0.167 (7)	0.091 (4)	0.028 (4)	0.043 (3)	0.048 (5)
C34	0.104 (5)	0.131 (6)	0.086 (4)	−0.079 (4)	0.069 (4)	−0.054 (4)
C35	0.049 (2)	0.041 (2)	0.0338 (19)	−0.0048 (18)	0.0057 (17)	0.0075 (17)
C37	0.068 (4)	0.102 (6)	0.050 (4)	−0.011 (4)	0.008 (3)	0.042 (4)
C38	0.139 (9)	0.056 (5)	0.089 (6)	0.043 (5)	−0.029 (6)	0.003 (4)
C39	0.039 (4)	0.100 (6)	0.062 (4)	0.007 (3)	−0.002 (3)	0.048 (4)
C40	0.037 (2)	0.034 (2)	0.044 (2)	−0.0042 (16)	0.0059 (17)	0.0059 (17)
C41	0.054 (3)	0.031 (2)	0.082 (4)	−0.008 (2)	0.031 (3)	0.003 (2)
C42	0.129 (6)	0.068 (4)	0.098 (5)	−0.011 (4)	0.060 (5)	0.023 (4)
C43	0.161 (8)	0.027 (3)	0.182 (9)	−0.021 (4)	0.120 (7)	−0.009 (4)
C44	0.062 (4)	0.064 (4)	0.166 (8)	−0.036 (3)	0.025 (4)	−0.008 (4)
C45	0.0318 (18)	0.0327 (19)	0.0329 (18)	−0.0004 (15)	0.0043 (15)	0.0007 (15)
C46	0.041 (2)	0.067 (3)	0.045 (2)	0.017 (2)	−0.0075 (19)	−0.017 (2)
C47	0.035 (3)	0.160 (8)	0.110 (6)	0.001 (4)	0.008 (3)	−0.032 (5)
C48	0.116 (6)	0.071 (4)	0.068 (4)	0.037 (4)	−0.031 (4)	−0.004 (3)
C49	0.064 (4)	0.089 (5)	0.065 (4)	0.020 (3)	−0.031 (3)	−0.035 (3)
C50	0.036 (2)	0.035 (2)	0.052 (2)	0.0033 (16)	0.0061 (18)	−0.0118 (18)
C51	0.060 (3)	0.046 (3)	0.071 (3)	−0.005 (2)	0.013 (2)	−0.026 (2)
C55	0.0316 (19)	0.0237 (18)	0.063 (3)	−0.0015 (14)	0.0110 (18)	−0.0009 (17)
C56	0.051 (3)	0.068 (3)	0.100 (4)	0.022 (2)	0.021 (3)	0.049 (3)
C58	0.045 (3)	0.098 (5)	0.104 (5)	−0.001 (3)	−0.008 (3)	0.005 (4)
C59	0.093 (5)	0.067 (4)	0.243 (11)	0.050 (4)	−0.006 (6)	−0.026 (5)
C60	0.0335 (19)	0.050 (2)	0.0335 (19)	0.0018 (17)	0.0087 (15)	−0.0110 (17)
C61	0.043 (2)	0.068 (3)	0.046 (2)	0.010 (2)	0.0150 (19)	−0.018 (2)
C62	0.046 (3)	0.095 (4)	0.073 (3)	0.025 (3)	0.023 (2)	0.000 (3)
C63	0.078 (4)	0.070 (3)	0.083 (4)	0.014 (3)	0.033 (3)	−0.032 (3)
C64	0.067 (3)	0.105 (4)	0.049 (3)	0.008 (3)	0.033 (2)	−0.013 (3)
C65	0.0332 (19)	0.042 (2)	0.0322 (18)	−0.0003 (16)	0.0094 (15)	−0.0093 (16)
C66	0.046 (2)	0.059 (3)	0.052 (3)	0.004 (2)	0.002 (2)	0.006 (2)
C67	0.050 (3)	0.118 (6)	0.168 (8)	−0.011 (3)	−0.041 (4)	0.065 (5)
C68	0.232 (11)	0.305 (14)	0.029 (3)	0.173 (11)	0.013 (5)	0.024 (5)
C69	0.083 (5)	0.065 (4)	0.187 (8)	0.002 (3)	−0.006 (5)	0.049 (5)
C70	0.036 (2)	0.067 (3)	0.0316 (19)	−0.0151 (19)	0.0102 (16)	−0.0033 (19)
C71	0.075 (3)	0.120 (5)	0.044 (3)	−0.035 (3)	0.030 (2)	−0.003 (3)
C75	0.0288 (17)	0.045 (2)	0.0306 (17)	−0.0020 (15)	0.0127 (14)	−0.0015 (16)
C76	0.036 (2)	0.050 (2)	0.047 (2)	0.0027 (18)	−0.0021 (17)	−0.0007 (19)
C77	0.100 (4)	0.097 (5)	0.042 (3)	0.027 (4)	−0.019 (3)	−0.007 (3)
C78	0.042 (2)	0.058 (3)	0.074 (3)	0.006 (2)	0.001 (2)	0.007 (2)
C79	0.030 (2)	0.070 (4)	0.142 (6)	0.002 (2)	0.014 (3)	0.020 (4)
C80	0.0353 (18)	0.0292 (18)	0.0362 (19)	−0.0043 (15)	0.0080 (15)	0.0019 (15)
C81	0.044 (2)	0.042 (2)	0.051 (2)	−0.0178 (18)	0.0115 (19)	−0.0031 (18)
C82	0.048 (3)	0.116 (5)	0.071 (4)	−0.031 (3)	−0.006 (3)	0.000 (3)
C83	0.071 (4)	0.101 (5)	0.091 (4)	−0.046 (3)	0.044 (3)	−0.022 (3)
C84	0.091 (4)	0.039 (3)	0.161 (7)	−0.026 (3)	0.044 (4)	−0.009 (3)
C85	0.0358 (18)	0.0309 (18)	0.0325 (18)	−0.0043 (15)	0.0096 (15)	0.0044 (15)
C86	0.057 (3)	0.042 (3)	0.036 (3)	0.009 (2)	−0.001 (2)	0.012 (2)
C87	0.086 (5)	0.114 (6)	0.037 (3)	0.051 (5)	−0.006 (3)	0.011 (4)
C88	0.202 (13)	0.047 (5)	0.178 (12)	−0.031 (6)	−0.112 (10)	0.051 (6)
C89	0.104 (7)	0.186 (12)	0.082 (6)	0.101 (8)	0.020 (5)	0.027 (6)
C86A	0.057 (3)	0.042 (3)	0.036 (3)	0.009 (2)	−0.001 (2)	0.012 (2)

Geometric parameters (Å, º)

Cr1—F8	1.9437 (19)	C11A—C12A	1.524 (3)
Cr1—F1	1.9534 (19)	C11A—C14A	1.524 (3)
Cr1—O81	1.958 (3)	C11A—C13A	1.528 (3)
Cr1—O10	1.974 (2)	C15—C16A	1.497 (16)
Cr1—O83	1.976 (2)	C15—C16	1.524 (5)
Cr1—O11	1.977 (2)	C16—C19	1.521 (3)
Cr2—F1	1.9144 (19)	C16—C18	1.523 (3)
Cr2—F2	1.931 (2)	C16—C17	1.524 (3)
Cr2—O12	1.939 (2)	C16A—C18A	1.525 (3)
Cr2—O20	1.955 (2)	C16A—C19A	1.525 (3)
Cr2—O22	1.960 (2)	C16A—C17A	1.525 (3)
Cr2—O13	1.966 (2)	C20—C21	1.522 (5)
Cr3—F2	1.9294 (19)	C21—C23	1.522 (3)
Cr3—F3	1.9312 (19)	C21—C22	1.523 (3)
Cr3—O21	1.957 (2)	C21—C24	1.524 (3)
Cr3—O30	1.958 (3)	C25—C26	1.526 (5)
Cr3—O32	1.959 (3)	C26—C29	1.520 (3)
Cr3—O23	1.967 (3)	C26—C28	1.521 (3)
Cr4—F4	1.925 (2)	C26—C27	1.527 (3)
Cr4—F3	1.929 (2)	C30—C31	1.517 (5)
Cr4—O40	1.948 (2)	C31—C34	1.520 (3)
Cr4—O42	1.953 (3)	C31—C32	1.521 (3)
Cr4—O31	1.955 (3)	C31—C33	1.522 (3)
Cr4—O33	1.969 (2)	C35—C36	1.502 (6)
Cr5—F5	1.943 (2)	C35—C36A	1.648 (15)
Cr5—F4	1.959 (2)	C36—C39	1.523 (3)
Cr5—O43	1.965 (3)	C36—C38	1.523 (3)
Cr5—O50	1.967 (3)	C36—C37	1.526 (3)
Cr5—O52	1.969 (3)	C36A—C38A	1.524 (3)
Cr5—O41	2.000 (2)	C36A—C37A	1.524 (3)
Cr6—O53	1.953 (3)	C36A—C39A	1.525 (3)
Cr6—F5	1.958 (2)	C40—C41	1.520 (5)
Cr6—F6	1.9660 (19)	C41—C43	1.517 (3)
Cr6—O60	1.978 (3)	C41—C44	1.519 (3)
Cr6—O62	1.978 (3)	C41—C42A	1.525 (3)
Cr6—O51	1.984 (3)	C41—C44A	1.525 (3)
Cr7—F6	1.938 (2)	C41—C43A	1.526 (3)
Cr7—O61	1.954 (3)	C41—C42	1.530 (3)
Cr7—F7	1.956 (2)	C45—C46	1.510 (5)
Cr7—O72	1.968 (3)	C46—C48	1.520 (3)
Cr7—O63	1.978 (3)	C46—C49	1.524 (3)
Cr7—O70	1.983 (3)	C46—C47A	1.524 (3)
Cr8—F7	1.934 (2)	C46—C49A	1.524 (3)
Cr8—F8	1.9426 (19)	C46—C48A	1.525 (3)
Cr8—O73	1.944 (3)	C46—C47	1.525 (3)
Cr8—O71	1.965 (2)	C50—C51	1.520 (5)
Cr8—O80	1.966 (2)	C51—C54A	1.519 (2)
Cr8—O82	1.967 (3)	C51—C54B	1.521 (2)
F1—N1	2.981 (12)	C51—C53A	1.521 (2)
F1—N1B	3.730 (13)	C51—C53	1.523 (2)
F1—N1A	3.846 (14)	C51—C52B	1.524 (2)
F2—N1	3.404 (11)	C51—C52C	1.524 (2)
F2—N1A	3.639 (16)	C51—C54	1.524 (2)
F2—N1B	3.892 (12)	C51—C52A	1.524 (2)
F3—N1A	3.178 (19)	C51—C54C	1.527 (2)
F3—N1B	3.660 (14)	C51—C52	1.528 (2)
F3—N1	3.698 (10)	C51—C53B	1.528 (2)
F4—N1A	2.809 (18)	C55—C56	1.530 (5)
F4—N1B	3.295 (15)	C56—C57	1.517 (3)
F4—N1	3.812 (11)	C56—C59	1.524 (3)
F5—N1A	2.795 (14)	C56—C58	1.531 (3)
F5—N1B	2.917 (14)	C60—C61	1.517 (5)
F5—N1	3.697 (12)	C61—C63	1.521 (3)
F6—N1B	2.777 (12)	C61—C64	1.523 (3)
F6—N1A	3.089 (17)	C61—C62	1.525 (3)
F6—N1	3.314 (12)	C65—C66	1.507 (5)
F7—N1	2.946 (10)	C66—C68	1.514 (3)
F7—N1B	2.980 (15)	C66—C67	1.521 (3)
F7—N1A	3.512 (19)	C66—C69	1.524 (3)
F8—N1	2.808 (11)	C70—C71	1.514 (5)
F8—N1B	3.434 (15)	C71—C72A	1.507 (3)
O10—C15	1.261 (4)	C71—C73	1.516 (3)
O11—C10	1.262 (4)	C71—C74	1.520 (3)
O12—C10	1.259 (4)	C71—C73A	1.530 (3)
O13—C15	1.263 (4)	C71—C74A	1.543 (3)
O20—C20	1.251 (4)	C71—C72	1.546 (3)
O21—C20	1.261 (4)	C75—C76	1.523 (5)
O22—C25	1.256 (4)	C76—C78	1.520 (3)
O23—C25	1.261 (4)	C76—C77	1.522 (3)
O30—C30	1.266 (4)	C76—C79	1.523 (3)
O31—C30	1.258 (4)	C80—C81	1.514 (5)
O32—C35	1.253 (5)	C81—C84	1.520 (3)
O33—C35	1.266 (5)	C81—C83	1.521 (3)
O40—C45	1.267 (4)	C81—C82	1.523 (3)
O41—C45	1.257 (4)	C85—C86	1.499 (7)
O42—C40	1.258 (5)	C85—C86A	1.66 (4)
O43—C40	1.261 (5)	C86—C87	1.525 (3)
O50—C55	1.273 (5)	C86—C88	1.525 (3)
O51—C55	1.247 (5)	C86—C89	1.534 (3)
O52—C50	1.270 (5)	C86A—C88A	1.33 (5)
O53—C50	1.247 (5)	C86A—C87A	1.52 (4)
O60—C60	1.261 (5)	C86A—C89A	1.58 (4)
O61—C60	1.260 (5)	C4—C3	1.465 (8)
O62—C65	1.253 (5)	C3—N1	1.438 (7)
O63—C65	1.268 (4)	N1—C1	1.438 (7)
O70—C75	1.257 (4)	C1—C2	1.465 (8)
O71—C75	1.261 (4)	C4A—C3A	1.465 (8)
O72—C70	1.267 (5)	C3A—N1A	1.438 (7)
O73—C70	1.259 (5)	N1A—C1A	1.438 (7)
O80—C80	1.262 (4)	C1A—C2A	1.465 (8)
O81—C80	1.262 (4)	C4B—C3B	1.465 (8)
O82—C85	1.260 (4)	C3B—N1B	1.438 (7)
O83—C85	1.260 (4)	N1B—C1B	1.438 (7)
C10—C11	1.515 (7)	C1B—C2B	1.465 (8)
C10—C11A	1.540 (11)	O99—O99^i	1.436 (11)
C11—C13	1.519 (3)	O99—C99	1.460 (13)
C11—C14	1.525 (3)	C99—O98	1.100 (17)
C11—C12	1.525 (3)	C99—C98	1.370 (19)
F8—Cr1—F1	86.34 (8)	C40—C41—C44A	109 (3)
F8—Cr1—O81	90.41 (10)	C42A—C41—C44A	109.6 (3)
F1—Cr1—O81	176.50 (10)	C40—C41—C43A	98 (3)
F8—Cr1—O10	90.70 (9)	C42A—C41—C43A	109.5 (3)
F1—Cr1—O10	89.39 (9)	C44A—C41—C43A	109.5 (3)
O81—Cr1—O10	89.38 (10)	C43—C41—C42	109.7 (2)
F8—Cr1—O83	91.93 (9)	C44—C41—C42	109.3 (2)
F1—Cr1—O83	89.08 (9)	C40—C41—C42	107.9 (3)
O81—Cr1—O83	92.31 (11)	O41—C45—O40	125.3 (3)
O10—Cr1—O83	176.86 (10)	O41—C45—C46	118.8 (3)
F8—Cr1—O11	178.98 (10)	O40—C45—C46	115.8 (3)
F1—Cr1—O11	93.28 (9)	C45—C46—C48	107.6 (3)
O81—Cr1—O11	90.00 (10)	C45—C46—C49	111.5 (3)
O10—Cr1—O11	90.24 (10)	C48—C46—C49	110.0 (2)
O83—Cr1—O11	87.11 (10)	C45—C46—C47A	113.9 (18)
F1—Cr2—F2	89.33 (8)	C45—C46—C49A	109.5 (18)
F1—Cr2—O12	91.47 (10)	C47A—C46—C49A	109.6 (3)
F2—Cr2—O12	178.80 (10)	C45—C46—C48A	104.5 (18)
F1—Cr2—O20	178.40 (10)	C47A—C46—C48A	109.6 (3)
F2—Cr2—O20	92.22 (9)	C49A—C46—C48A	109.6 (3)
O12—Cr2—O20	86.98 (10)	C45—C46—C47	108.3 (3)
F1—Cr2—O22	88.45 (9)	C48—C46—C47	109.8 (2)
F2—Cr2—O22	89.98 (9)	C49—C46—C47	109.6 (2)
O12—Cr2—O22	89.15 (10)	O53—C50—O52	126.0 (4)
O20—Cr2—O22	91.93 (10)	O53—C50—C51	117.2 (4)
F1—Cr2—O13	92.10 (9)	O52—C50—C51	116.8 (4)
F2—Cr2—O13	89.30 (9)	C54A—C51—C50	106.9 (5)
O12—Cr2—O13	91.56 (10)	C50—C51—C54B	107.3 (5)
O20—Cr2—O13	87.54 (10)	C54A—C51—C53A	110.2 (2)
O22—Cr2—O13	179.09 (11)	C50—C51—C53A	111.0 (5)
F2—Cr3—F3	87.62 (8)	C50—C51—C53	108.7 (5)
F2—Cr3—O21	90.79 (10)	C50—C51—C52B	109.0 (5)
F3—Cr3—O21	178.39 (10)	C54B—C51—C52B	110.1 (2)
F2—Cr3—O30	178.45 (11)	C50—C51—C52C	108.6 (4)
F3—Cr3—O30	93.23 (10)	C50—C51—C54	108.6 (5)
O21—Cr3—O30	88.37 (11)	C53—C51—C54	109.9 (2)
F2—Cr3—O32	89.16 (10)	C54A—C51—C52A	110.2 (2)
F3—Cr3—O32	89.79 (10)	C50—C51—C52A	108.7 (5)
O21—Cr3—O32	89.96 (11)	C53A—C51—C52A	109.7 (2)
O30—Cr3—O32	92.14 (12)	C50—C51—C54C	111.5 (5)
F2—Cr3—O23	91.73 (9)	C52C—C51—C54C	109.3 (2)
F3—Cr3—O23	88.08 (9)	C50—C51—C52	110.9 (5)
O21—Cr3—O23	92.20 (11)	C53—C51—C52	109.5 (2)
O30—Cr3—O23	87.00 (11)	C54—C51—C52	109.3 (2)
O32—Cr3—O23	177.66 (11)	C50—C51—C53B	111.6 (6)
F4—Cr4—F3	89.02 (9)	C54B—C51—C53B	109.6 (2)
F4—Cr4—O40	90.68 (10)	C52B—C51—C53B	109.2 (2)
F3—Cr4—O40	89.76 (10)	O51—C55—O50	126.2 (3)
F4—Cr4—O42	93.27 (10)	O51—C55—C56	115.3 (3)
F3—Cr4—O42	177.71 (10)	O50—C55—C56	118.5 (4)
O40—Cr4—O42	90.34 (11)	C57—C56—C59	110.3 (3)
F4—Cr4—O31	178.68 (11)	C57—C56—C55	111.9 (5)
F3—Cr4—O31	90.73 (10)	C59—C56—C55	108.2 (4)
O40—Cr4—O31	88.02 (11)	C57—C56—C58	109.5 (3)
O42—Cr4—O31	86.98 (11)	C59—C56—C58	108.9 (3)
F4—Cr4—O33	89.11 (10)	C55—C56—C58	108.1 (3)
F3—Cr4—O33	90.99 (10)	O61—C60—O60	125.3 (3)
O40—Cr4—O33	179.21 (11)	O61—C60—C61	116.1 (3)
O42—Cr4—O33	88.92 (11)	O60—C60—C61	118.6 (3)
O31—Cr4—O33	92.20 (12)	C60—C61—C63	110.8 (3)
F5—Cr5—F4	86.93 (8)	C60—C61—C64	108.2 (3)
F5—Cr5—O43	178.10 (10)	C63—C61—C64	110.2 (2)
F4—Cr5—O43	91.34 (10)	C60—C61—C62	107.8 (3)
F5—Cr5—O50	90.88 (10)	C63—C61—C62	110.0 (2)
F4—Cr5—O50	88.07 (10)	C64—C61—C62	109.8 (2)
O43—Cr5—O50	89.82 (11)	O62—C65—O63	125.1 (3)
F5—Cr5—O52	93.06 (10)	O62—C65—C66	118.4 (3)
F4—Cr5—O52	178.68 (11)	O63—C65—C66	116.5 (3)
O43—Cr5—O52	88.66 (12)	C65—C66—C68	106.4 (3)
O50—Cr5—O52	93.26 (12)	C65—C66—C67	110.3 (3)
F5—Cr5—O41	90.42 (10)	C68—C66—C67	110.7 (3)
F4—Cr5—O41	91.62 (9)	C65—C66—C69	109.6 (3)
O43—Cr5—O41	88.87 (11)	C68—C66—C69	110.2 (3)
O50—Cr5—O41	178.65 (12)	C67—C66—C69	109.6 (2)
O52—Cr5—O41	87.06 (11)	O73—C70—O72	125.8 (4)
O53—Cr6—F5	91.03 (11)	O73—C70—C71	115.4 (4)
O53—Cr6—F6	178.14 (11)	O72—C70—C71	118.8 (4)
F5—Cr6—F6	87.45 (8)	C72A—C71—C70	117.8 (5)
O53—Cr6—O60	89.10 (12)	C70—C71—C73	116.9 (6)
F5—Cr6—O60	177.85 (11)	C70—C71—C74	111.9 (5)
F6—Cr6—O60	92.46 (10)	C73—C71—C74	110.9 (3)
O53—Cr6—O62	88.94 (11)	C72A—C71—C73A	110.5 (3)
F5—Cr6—O62	89.82 (10)	C70—C71—C73A	109.0 (5)
F6—Cr6—O62	89.99 (10)	C72A—C71—C74A	109.5 (3)
O60—Cr6—O62	92.33 (11)	C70—C71—C74A	101.7 (5)
O53—Cr6—O51	93.24 (12)	C73A—C71—C74A	107.7 (3)
F5—Cr6—O51	91.37 (10)	C70—C71—C72	99.5 (6)
F6—Cr6—O51	87.87 (10)	C73—C71—C72	108.6 (3)
O60—Cr6—O51	86.48 (11)	C74—C71—C72	108.1 (3)
O62—Cr6—O51	177.50 (11)	O70—C75—O71	125.9 (3)
F6—Cr7—O61	91.43 (11)	O70—C75—C76	118.5 (3)
F6—Cr7—F7	86.05 (8)	O71—C75—C76	115.5 (3)
O61—Cr7—F7	176.73 (11)	C78—C76—C77	110.1 (2)
F6—Cr7—O72	178.64 (11)	C78—C76—C75	111.5 (3)
O61—Cr7—O72	89.47 (12)	C77—C76—C75	108.1 (3)
F7—Cr7—O72	93.08 (10)	C78—C76—C79	110.0 (2)
F6—Cr7—O63	92.27 (10)	C77—C76—C79	110.0 (2)
O61—Cr7—O63	93.35 (11)	C75—C76—C79	106.9 (3)
F7—Cr7—O63	88.86 (10)	O80—C80—O81	125.5 (3)
O72—Cr7—O63	86.66 (11)	O80—C80—C81	117.4 (3)
F6—Cr7—O70	89.41 (10)	O81—C80—C81	117.1 (3)
O61—Cr7—O70	88.13 (11)	C80—C81—C84	105.7 (3)
F7—Cr7—O70	89.74 (9)	C80—C81—C83	111.0 (3)
O72—Cr7—O70	91.63 (11)	C84—C81—C83	110.4 (2)
O63—Cr7—O70	177.74 (11)	C80—C81—C82	109.6 (3)
F7—Cr8—F8	88.38 (8)	C84—C81—C82	110.1 (2)
F7—Cr8—O73	91.05 (10)	C83—C81—C82	109.9 (2)
F8—Cr8—O73	179.00 (10)	O82—C85—O83	125.5 (3)
F7—Cr8—O71	92.05 (9)	O82—C85—C86	118.7 (3)
F8—Cr8—O71	88.52 (9)	O83—C85—C86	115.8 (4)
O73—Cr8—O71	92.32 (11)	O82—C85—C86A	114.9 (12)
F7—Cr8—O80	178.39 (10)	O83—C85—C86A	119.3 (12)
F8—Cr8—O80	92.31 (9)	C85—C86—C87	113.0 (4)
O73—Cr8—O80	88.29 (11)	C85—C86—C88	107.8 (4)
O71—Cr8—O80	86.51 (11)	C87—C86—C88	109.7 (3)
F7—Cr8—O82	89.90 (9)	C85—C86—C89	108.9 (4)
F8—Cr8—O82	90.35 (9)	C87—C86—C89	108.6 (3)
O73—Cr8—O82	88.84 (11)	C88—C86—C89	108.8 (3)
O71—Cr8—O82	177.71 (11)	C88A—C86A—C87A	122 (3)
O80—Cr8—O82	91.55 (11)	C88A—C86A—C89A	118 (3)
Cr2—F1—Cr1	122.52 (9)	C87A—C86A—C89A	107 (3)
Cr2—F1—N1	118.8 (2)	C88A—C86A—C85	97 (2)
Cr1—F1—N1	105.7 (2)	C87A—C86A—C85	106 (3)
Cr3—F2—Cr2	122.96 (10)	C89A—C86A—C85	105 (2)
Cr3—F2—N1	120.0 (2)	N1—C3—C4	117.0 (12)
Cr2—F2—N1	102.0 (2)	C3—N1—C1	123.4 (11)
Cr4—F3—Cr3	123.55 (10)	C3—N1—F8	127.8 (8)
Cr4—F3—N1	116.3 (2)	C1—N1—F8	108.7 (8)
Cr3—F3—N1	108.2 (2)	C3—N1—F7	98.5 (9)
Cr4—F4—Cr5	122.22 (10)	C1—N1—F7	117.9 (9)
Cr4—F4—N1	111.92 (18)	F8—N1—F7	55.96 (19)
Cr5—F4—N1	112.46 (19)	C3—N1—F1	97.1 (9)
Cr5—F5—Cr6	121.61 (10)	C1—N1—F1	113.9 (10)
Cr5—F5—N1	117.48 (17)	F8—N1—F1	54.8 (2)
Cr6—F5—N1	105.80 (17)	F7—N1—F1	102.1 (3)
Cr7—F6—Cr6	121.41 (10)	C3—N1—F6	93.9 (10)
Cr7—F6—N1	104.2 (2)	C1—N1—F6	81.0 (10)
Cr6—F6—N1	120.39 (19)	F8—N1—F6	97.8 (3)
Cr8—F7—Cr7	121.74 (10)	F7—N1—F6	49.80 (18)
Cr8—F7—N1	104.8 (2)	F1—N1—F6	151.2 (4)
Cr7—F7—N1	117.9 (2)	C3—N1—F2	91.1 (10)
Cr8—F8—Cr1	122.12 (10)	C1—N1—F2	77.4 (9)
Cr8—F8—N1	109.7 (2)	F8—N1—F2	97.0 (3)
Cr1—F8—N1	112.6 (2)	F7—N1—F2	151.2 (4)
C15—O10—Cr1	128.7 (2)	F1—N1—F2	49.55 (18)
C10—O11—Cr1	133.5 (2)	F6—N1—F2	156.8 (3)
C10—O12—Cr2	129.6 (2)	C3—N1—F5	61.3 (9)
C15—O13—Cr2	135.1 (2)	C1—N1—F5	77.8 (9)
C20—O20—Cr2	135.0 (2)	F8—N1—F5	142.0 (4)
C20—O21—Cr3	129.3 (2)	F7—N1—F5	87.4 (3)
C25—O22—Cr2	130.1 (2)	F1—N1—F5	157.7 (3)
C25—O23—Cr3	134.0 (2)	F6—N1—F5	45.10 (16)
C30—O30—Cr3	133.9 (2)	F2—N1—F5	120.7 (3)
C30—O31—Cr4	131.8 (2)	C3—N1—F3	60.1 (8)
C35—O32—Cr3	130.2 (2)	C1—N1—F3	75.1 (7)
C35—O33—Cr4	134.6 (2)	F8—N1—F3	140.1 (4)
C45—O40—Cr4	126.8 (2)	F7—N1—F3	158.0 (3)
C45—O41—Cr5	135.4 (2)	F1—N1—F3	86.8 (3)
C40—O42—Cr4	135.8 (2)	F6—N1—F3	121.7 (3)
C40—O43—Cr5	128.1 (2)	F2—N1—F3	43.96 (13)
C55—O50—Cr5	128.9 (3)	F5—N1—F3	77.8 (2)
C55—O51—Cr6	135.3 (2)	C3—N1—F4	68.2 (7)
C50—O52—Cr5	133.7 (3)	C1—N1—F4	55.3 (7)
C50—O53—Cr6	130.7 (3)	F8—N1—F4	164.0 (3)
C60—O60—Cr6	133.4 (2)	F7—N1—F4	128.5 (4)
C60—O61—Cr7	130.4 (2)	F1—N1—F4	128.2 (3)
C65—O62—Cr6	130.0 (2)	F6—N1—F4	80.7 (3)
C65—O63—Cr7	135.4 (2)	F2—N1—F4	80.2 (2)
C75—O70—Cr7	128.2 (2)	F5—N1—F4	41.85 (13)
C75—O71—Cr8	135.1 (2)	F3—N1—F4	42.14 (12)
C70—O72—Cr7	133.1 (3)	N1—C1—C2	119.0 (13)
C70—O73—Cr8	129.8 (3)	N1A—C3A—C4A	117.2 (18)
C80—O80—Cr8	133.7 (2)	C1A—N1A—C3A	119.9 (15)
C80—O81—Cr1	129.1 (2)	C1A—N1A—F5	132.2 (11)
C85—O82—Cr8	128.2 (2)	C3A—N1A—F5	105.4 (12)
C85—O83—Cr1	135.5 (2)	C1A—N1A—F4	104.6 (15)
O12—C10—O11	125.7 (3)	C3A—N1A—F4	122.4 (17)
O12—C10—C11	115.2 (3)	F5—N1A—F4	57.2 (3)
O11—C10—C11	118.8 (3)	C1A—N1A—F6	96.4 (16)
O12—C10—C11A	117.8 (5)	C3A—N1A—F6	105.8 (18)
O11—C10—C11A	116.1 (5)	F5—N1A—F6	54.6 (3)
C10—C11—C13	109.1 (4)	F4—N1A—F6	103.3 (4)
C10—C11—C14	111.4 (4)	C1A—N1A—F3	96.2 (17)
C13—C11—C14	110.2 (3)	C3A—N1A—F3	85.6 (18)
C10—C11—C12	106.9 (4)	F5—N1A—F3	101.9 (5)
C13—C11—C12	109.9 (3)	F4—N1A—F3	53.2 (3)
C14—C11—C12	109.3 (3)	F6—N1A—F3	155.6 (5)
C12A—C11A—C14A	109.8 (3)	C1A—N1A—F7	88.1 (17)
C12A—C11A—C13A	109.3 (3)	C3A—N1A—F7	70.5 (18)
C14A—C11A—C13A	109.4 (3)	F5—N1A—F7	93.6 (5)
C12A—C11A—C10	110.4 (8)	F4—N1A—F7	149.4 (5)
C14A—C11A—C10	109.9 (8)	F6—N1A—F7	46.9 (3)
C13A—C11A—C10	108.0 (8)	F3—N1A—F7	154.4 (5)
O10—C15—O13	125.6 (3)	C1A—N1A—F2	61.1 (14)
O10—C15—C16A	119.4 (7)	C3A—N1A—F2	81.0 (14)
O13—C15—C16A	114.5 (7)	F5—N1A—F2	147.0 (7)
O10—C15—C16	117.4 (3)	F4—N1A—F2	91.6 (5)
O13—C15—C16	117.0 (3)	F6—N1A—F2	155.9 (5)
C19—C16—C18	109.9 (3)	F3—N1A—F2	45.5 (2)
C19—C16—C17	109.9 (3)	F7—N1A—F2	118.7 (4)
C18—C16—C17	109.7 (2)	C1A—N1A—F1	64.8 (9)
C19—C16—C15	107.7 (3)	C3A—N1A—F1	56.1 (9)
C18—C16—C15	108.0 (3)	F5—N1A—F1	161.1 (5)
C17—C16—C15	111.6 (3)	F4—N1A—F1	133.2 (6)
C15—C16A—C18A	112.9 (12)	F6—N1A—F1	122.7 (5)
C15—C16A—C19A	105.5 (14)	F3—N1A—F1	81.6 (3)
C18A—C16A—C19A	109.5 (3)	F7—N1A—F1	77.4 (3)
C15—C16A—C17A	109.8 (13)	F2—N1A—F1	42.22 (16)
C18A—C16A—C17A	109.5 (3)	N1A—C1A—C2A	114.7 (16)
C19A—C16A—C17A	109.5 (3)	N1B—C3B—C4B	116.3 (14)
O20—C20—O21	125.7 (3)	C3B—N1B—C1B	121.3 (13)
O20—C20—C21	117.7 (3)	C3B—N1B—F6	128.8 (9)
O21—C20—C21	116.6 (3)	C1B—N1B—F6	109.3 (10)
C23—C21—C20	107.2 (3)	C3B—N1B—F5	102.1 (11)
C23—C21—C22	110.1 (2)	C1B—N1B—F5	117.5 (12)
C20—C21—C22	111.0 (3)	F6—N1B—F5	56.8 (2)
C23—C21—C24	109.9 (2)	C3B—N1B—F7	94.9 (12)
C20—C21—C24	108.8 (3)	C1B—N1B—F7	114.2 (13)
C22—C21—C24	109.8 (2)	F6—N1B—F7	54.8 (3)
O22—C25—O23	125.4 (3)	F5—N1B—F7	103.2 (4)
O22—C25—C26	118.0 (3)	C3B—N1B—F4	98.1 (13)
O23—C25—C26	116.6 (3)	C1B—N1B—F4	78.7 (12)
C29—C26—C28	110.7 (2)	F6—N1B—F4	99.0 (4)
C29—C26—C25	110.8 (3)	F5—N1B—F4	50.8 (2)
C28—C26—C25	106.5 (3)	F7—N1B—F4	152.9 (4)
C29—C26—C27	109.6 (2)	C3B—N1B—F8	89.2 (12)
C28—C26—C27	109.6 (2)	C1B—N1B—F8	76.2 (12)
C25—C26—C27	109.6 (3)	F6—N1B—F8	95.7 (4)
O31—C30—O30	125.2 (3)	F5—N1B—F8	151.5 (5)
O31—C30—C31	117.1 (3)	F7—N1B—F8	49.2 (2)
O30—C30—C31	117.7 (3)	F4—N1B—F8	154.0 (4)
C30—C31—C34	110.1 (3)	C3B—N1B—F3	64.9 (11)
C30—C31—C32	109.8 (3)	C1B—N1B—F3	73.8 (11)
C34—C31—C32	110.3 (2)	F6—N1B—F3	143.9 (5)
C30—C31—C33	106.5 (3)	F5—N1B—F3	89.1 (4)
C34—C31—C33	110.1 (2)	F7—N1B—F3	158.5 (4)
C32—C31—C33	110.0 (2)	F4—N1B—F3	45.34 (19)
O32—C35—O33	126.1 (4)	F8—N1B—F3	119.3 (3)
O32—C35—C36	116.5 (3)	C3B—N1B—F1	59.6 (9)
O33—C35—C36	117.1 (4)	C1B—N1B—F1	72.4 (9)
O32—C35—C36A	117.6 (6)	F6—N1B—F1	138.7 (5)
O33—C35—C36A	114.3 (6)	F5—N1B—F1	160.6 (4)
C35—C36—C39	108.0 (4)	F7—N1B—F1	86.0 (3)
C35—C36—C38	110.8 (4)	F4—N1B—F1	121.1 (4)
C39—C36—C38	110.0 (3)	F8—N1B—F1	43.45 (17)
C35—C36—C37	108.9 (4)	F3—N1B—F1	77.3 (2)
C39—C36—C37	109.7 (3)	C3B—N1B—F2	69.5 (8)
C38—C36—C37	109.5 (3)	C1B—N1B—F2	52.0 (8)
C38A—C36A—C37A	109.7 (3)	F6—N1B—F2	161.2 (3)
C38A—C36A—C39A	109.6 (3)	F5—N1B—F2	129.6 (5)
C37A—C36A—C39A	109.6 (3)	F7—N1B—F2	126.6 (4)
C38A—C36A—C35	113.3 (13)	F4—N1B—F2	80.4 (3)
C37A—C36A—C35	97.8 (12)	F8—N1B—F2	78.9 (3)
C39A—C36A—C35	116.1 (15)	F3—N1B—F2	41.31 (14)
O42—C40—O43	125.9 (3)	F1—N1B—F2	41.47 (13)
O42—C40—C41	115.0 (3)	N1B—C1B—C2B	116.0 (15)
O43—C40—C41	119.2 (3)	O99^i—O99—C99	111.2 (9)
C43—C41—C44	110.7 (3)	O98—C99—C98	141.4 (19)
C43—C41—C40	110.7 (3)	O98—C99—O99	111.2 (15)
C44—C41—C40	108.5 (3)	C98—C99—O99	104.5 (13)
C40—C41—C42A	120 (3)

Symmetry code: (i) −x, −y, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1B···F1	0.99	2.01	2.981 (12)	166
N1—H1B···F2	0.99	2.86	3.404 (11)	115
N1—H1A···F7	0.99	1.99	2.946 (10)	163
N1—H1B···F8	0.99	2.30	2.808 (11)	111
N1A—H1A2···F4	0.99	1.90	2.809 (18)	152
N1A—H1A1···F5	0.99	2.13	2.795 (14)	123
N1A—H1A1···F6	0.99	2.15	3.089 (17)	158
N1B—H1B1···F4	0.99	2.63	3.295 (15)	125
N1B—H1B1···F5	0.99	1.95	2.917 (14)	164
N1B—H1B2···F6	0.99	2.21	2.777 (12)	115
N1B—H1B2···F7	0.99	2.02	2.980 (15)	162

(cr7ni)

Crystal data

C85.46H157.49Cr7.07F8NNi0.93O33.50	Z = 4
Mr = 2310.86	F(000) = 4852
Monoclinic, P21/c	Dx = 1.290 Mg m^−3
a = 24.8611 (16) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.5028 (12) Å	µ = 0.85 mm^−1
c = 30.850 (2) Å	T = 273 K
β = 110.092 (3)°	0.33 × 0.31 × 0.17 mm
V = 11886.9 (14) Å^3

Data collection

Bruker APEX2 diffractometer	θmax = 26.4°, θmin = 3.5°
24275 independent reflections	h = ?→?
18094 reflections with I > 2σ(I)	k = ?→?
Rint = 0.071	l = ?→?

Refinement

Refinement on F^2	207 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.059	H-atom parameters constrained
wR(F^2) = 0.159	w = 1/[σ^2(Fo^2) + (0.0495P)^2 + 48.5821P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
24275 reflections	Δρmax = 1.67 e Å^−3
1294 parameters	Δρmin = −1.08 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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cr1	0.17270 (3)	0.29321 (4)	0.80749 (2)	0.0253 (2)	0.796 (12)
Ni1	0.17270 (3)	0.29321 (4)	0.80749 (2)	0.0253 (2)	0.204 (12)
Cr2	0.27300 (3)	0.34677 (4)	0.76172 (2)	0.0235 (2)	0.904 (12)
Ni2	0.27300 (3)	0.34677 (4)	0.76172 (2)	0.0235 (2)	0.096 (12)
Cr3	0.34247 (3)	0.52086 (4)	0.75696 (2)	0.02485 (14)
Cr4	0.37919 (3)	0.68303 (4)	0.82846 (2)	0.02411 (14)
Cr5	0.32592 (3)	0.77099 (4)	0.90414 (2)	0.0277 (2)	0.777 (13)
Ni5	0.32592 (3)	0.77099 (4)	0.90414 (2)	0.0277 (2)	0.223 (13)
Cr6	0.25290 (3)	0.69586 (4)	0.96962 (2)	0.0275 (2)	0.741 (12)
Ni6	0.25290 (3)	0.69586 (4)	0.96962 (2)	0.0275 (2)	0.259 (12)
Cr7	0.16088 (3)	0.53942 (4)	0.95714 (2)	0.02604 (15)
Cr8	0.14729 (3)	0.35889 (4)	0.90261 (2)	0.0267 (2)	0.850 (12)
Ni8	0.14729 (3)	0.35889 (4)	0.90261 (2)	0.0267 (2)	0.150 (12)
F1	0.24342 (9)	0.34752 (14)	0.81132 (7)	0.0270 (5)
F2	0.28018 (9)	0.46289 (13)	0.76625 (8)	0.0277 (5)
F3	0.35467 (9)	0.57231 (13)	0.81558 (7)	0.0271 (5)
F4	0.31794 (9)	0.69983 (14)	0.85200 (8)	0.0297 (5)
F5	0.30091 (9)	0.68059 (14)	0.93217 (8)	0.0286 (5)
F6	0.20142 (9)	0.61436 (14)	0.93135 (7)	0.0278 (5)
F7	0.19106 (9)	0.45477 (14)	0.92801 (7)	0.0279 (5)
F8	0.16152 (9)	0.37981 (14)	0.84560 (7)	0.0271 (5)
O10	0.13217 (11)	0.35543 (17)	0.75164 (9)	0.0280 (6)
O11	0.18464 (12)	0.20425 (17)	0.76913 (10)	0.0295 (6)
O12	0.26687 (12)	0.22987 (17)	0.75733 (10)	0.0291 (6)
O13	0.19629 (11)	0.35973 (16)	0.71541 (9)	0.0257 (6)
O20	0.30237 (11)	0.34258 (17)	0.71070 (9)	0.0271 (6)
O21	0.32821 (13)	0.46761 (18)	0.69764 (10)	0.0339 (7)
O22	0.34971 (11)	0.33529 (17)	0.80751 (9)	0.0286 (6)
O23	0.39757 (11)	0.43728 (17)	0.78976 (9)	0.0277 (6)
O30	0.40657 (13)	0.57704 (18)	0.74733 (10)	0.0334 (7)
O31	0.44217 (13)	0.66433 (18)	0.80564 (10)	0.0336 (7)
O32	0.28902 (13)	0.60694 (18)	0.72612 (10)	0.0360 (7)
O33	0.32793 (13)	0.71712 (17)	0.76736 (10)	0.0335 (7)
O40	0.43008 (12)	0.65079 (17)	0.88936 (9)	0.0298 (6)
O41	0.40696 (11)	0.73852 (17)	0.93545 (10)	0.0282 (6)
O42	0.40608 (13)	0.79438 (17)	0.84055 (10)	0.0323 (6)
O43	0.35251 (13)	0.86025 (17)	0.87473 (11)	0.0349 (7)
O50	0.24672 (13)	0.80538 (19)	0.87294 (11)	0.0373 (7)
O51	0.20720 (12)	0.77889 (18)	0.92694 (11)	0.0330 (7)
O52	0.33573 (13)	0.84251 (18)	0.95697 (11)	0.0367 (7)
O53	0.30614 (13)	0.77566 (19)	1.00758 (11)	0.0374 (7)
O60	0.20316 (12)	0.71546 (19)	1.00621 (11)	0.0368 (7)
O61	0.13016 (13)	0.6277 (2)	0.98351 (11)	0.0411 (8)
O62	0.29589 (12)	0.61147 (19)	1.01185 (10)	0.0322 (7)
O63	0.22772 (12)	0.52468 (19)	1.01362 (10)	0.0339 (7)
O70	0.09335 (12)	0.55027 (19)	0.90049 (10)	0.0338 (7)
O71	0.07609 (11)	0.42092 (18)	0.87790 (10)	0.0303 (6)
O72	0.12109 (13)	0.4622 (2)	0.98388 (10)	0.0405 (8)
O73	0.13459 (13)	0.3379 (2)	0.96012 (10)	0.0381 (7)
O80	0.10078 (12)	0.26323 (18)	0.87676 (10)	0.0318 (6)
O81	0.10022 (12)	0.24455 (18)	0.80465 (10)	0.0322 (7)
O82	0.21730 (12)	0.29314 (18)	0.92537 (10)	0.0317 (6)
O83	0.21582 (12)	0.22797 (17)	0.86149 (9)	0.0291 (6)
C10	0.22549 (17)	0.1850 (2)	0.75594 (14)	0.0276 (9)
C11	0.22307 (19)	0.1040 (3)	0.73245 (16)	0.0472 (8)*	0.746 (5)
C12	0.1814 (2)	0.1128 (4)	0.68331 (16)	0.0472 (8)*	0.746 (5)
H12A	0.1933	0.1570	0.6684	0.071*	0.373 (3)
H12B	0.1437	0.1234	0.6839	0.071*	0.373 (3)
H12C	0.1810	0.0636	0.6666	0.071*	0.373 (3)
H12D	0.1520	0.0723	0.6775	0.071*	0.373 (3)
H12E	0.2016	0.1059	0.6620	0.071*	0.373 (3)
H12F	0.1643	0.1657	0.6794	0.071*	0.373 (3)
C13	0.2013 (2)	0.0403 (4)	0.75784 (19)	0.0472 (8)*	0.746 (5)
H13A	0.1627	0.0528	0.7553	0.071*	0.373 (3)
H13B	0.2252	0.0397	0.7898	0.071*	0.373 (3)
H13C	0.2024	−0.0120	0.7445	0.071*	0.373 (3)
H13D	0.2308	0.0009	0.7711	0.071*	0.373 (3)
H13E	0.1683	0.0140	0.7366	0.071*	0.373 (3)
H13F	0.1911	0.0656	0.7819	0.071*	0.373 (3)
C14	0.28173 (18)	0.0801 (5)	0.7315 (2)	0.0472 (8)*	0.746 (5)
H14A	0.2950	0.1207	0.7153	0.071*	0.373 (3)
H14B	0.2790	0.0290	0.7160	0.071*	0.373 (3)
H14C	0.3082	0.0756	0.7625	0.071*	0.373 (3)
H14D	0.2931	0.0295	0.7473	0.071*	0.373 (3)
H14E	0.3091	0.1212	0.7465	0.071*	0.373 (3)
H14F	0.2800	0.0746	0.7000	0.071*	0.373 (3)
C11A	0.2291 (5)	0.0948 (7)	0.7446 (4)	0.0472 (8)*	0.254 (5)
C12A	0.1690 (5)	0.0624 (12)	0.7204 (5)	0.0472 (8)*	0.254 (5)
H12G	0.1464	0.0704	0.7398	0.071*	0.127 (3)
H12H	0.1709	0.0057	0.7143	0.071*	0.127 (3)
H12I	0.1518	0.0908	0.6918	0.071*	0.127 (3)
H12J	0.1663	0.0409	0.6908	0.071*	0.127 (3)
H12K	0.1418	0.1056	0.7163	0.071*	0.127 (3)
H12L	0.1609	0.0204	0.7388	0.071*	0.127 (3)
C13A	0.2565 (7)	0.0493 (12)	0.7898 (4)	0.0472 (8)*	0.254 (5)
H13G	0.2337	0.0564	0.8091	0.071*	0.127 (3)
H13H	0.2943	0.0702	0.8054	0.071*	0.127 (3)
H13I	0.2589	−0.0073	0.7835	0.071*	0.127 (3)
H13J	0.2909	0.0232	0.7896	0.071*	0.127 (3)
H13K	0.2303	0.0093	0.7933	0.071*	0.127 (3)
H13L	0.2657	0.0868	0.8151	0.071*	0.127 (3)
C14A	0.2650 (6)	0.0830 (14)	0.7139 (5)	0.0472 (8)*	0.254 (5)
H14G	0.2468	0.1097	0.6849	0.071*	0.127 (3)
H14H	0.2685	0.0262	0.7088	0.071*	0.127 (3)
H14I	0.3024	0.1058	0.7287	0.071*	0.127 (3)
H14J	0.2983	0.0514	0.7300	0.071*	0.127 (3)
H14K	0.2767	0.1349	0.7062	0.071*	0.127 (3)
H14L	0.2427	0.0554	0.6862	0.071*	0.127 (3)
C15	0.14640 (16)	0.3683 (2)	0.71690 (13)	0.0245 (8)
C16	0.10071 (18)	0.3983 (3)	0.67345 (16)	0.028 (2)	0.765 (9)
C17	0.0414 (2)	0.3931 (5)	0.6770 (2)	0.062 (2)	0.765 (9)
H17A	0.0132	0.4083	0.6481	0.094*	0.383 (4)
H17B	0.0391	0.4291	0.7008	0.094*	0.383 (4)
H17C	0.0343	0.3386	0.6845	0.094*	0.383 (4)
H17D	0.0445	0.3756	0.7075	0.094*	0.383 (4)
H17E	0.0186	0.3549	0.6548	0.094*	0.383 (4)
H17F	0.0235	0.4454	0.6711	0.094*	0.383 (4)
C18	0.1032 (3)	0.3462 (4)	0.6335 (2)	0.072 (3)	0.765 (9)
H18A	0.0729	0.3618	0.6058	0.107*	0.383 (4)
H18B	0.0987	0.2903	0.6401	0.107*	0.383 (4)
H18C	0.1394	0.3538	0.6294	0.107*	0.383 (4)
H18D	0.1345	0.3088	0.6444	0.107*	0.383 (4)
H18E	0.1086	0.3803	0.6101	0.107*	0.383 (4)
H18F	0.0679	0.3168	0.6208	0.107*	0.383 (4)
C19	0.1144 (3)	0.4857 (3)	0.6658 (3)	0.081 (3)	0.765 (9)
H19A	0.0862	0.5059	0.6381	0.121*	0.383 (4)
H19B	0.1516	0.4884	0.6629	0.121*	0.383 (4)
H19C	0.1142	0.5180	0.6916	0.121*	0.383 (4)
H19D	0.1485	0.5023	0.6903	0.121*	0.383 (4)
H19E	0.0831	0.5198	0.6656	0.121*	0.383 (4)
H19F	0.1204	0.4902	0.6368	0.121*	0.383 (4)
C16A	0.1002 (6)	0.3847 (8)	0.6705 (5)	0.040 (9)*	0.235 (9)
C17A	0.0670 (8)	0.3070 (8)	0.6528 (7)	0.045 (6)*	0.235 (9)
H17G	0.0453	0.2928	0.6722	0.068*	0.117 (4)
H17H	0.0933	0.2641	0.6533	0.068*	0.117 (4)
H17I	0.0413	0.3151	0.6218	0.068*	0.117 (4)
H17J	0.0746	0.2885	0.6260	0.068*	0.117 (4)
H17K	0.0267	0.3172	0.6448	0.068*	0.117 (4)
H17L	0.0786	0.2663	0.6764	0.068*	0.117 (4)
C18A	0.1244 (8)	0.4168 (11)	0.6347 (7)	0.045 (6)*	0.235 (9)
H18G	0.1466	0.3752	0.6271	0.067*	0.117 (4)
H18H	0.1483	0.4629	0.6471	0.067*	0.117 (4)
H18I	0.0935	0.4325	0.6074	0.067*	0.117 (4)
H18J	0.1123	0.4719	0.6273	0.067*	0.117 (4)
H18K	0.1106	0.3842	0.6073	0.067*	0.117 (4)
H18L	0.1654	0.4145	0.6470	0.067*	0.117 (4)
C19A	0.0604 (9)	0.4477 (10)	0.6793 (7)	0.049 (6)*	0.235 (9)
H19G	0.0452	0.4275	0.7019	0.073*	0.117 (4)
H19H	0.0296	0.4587	0.6510	0.073*	0.117 (4)
H19I	0.0814	0.4967	0.6905	0.073*	0.117 (4)
H19J	0.0589	0.4945	0.6604	0.073*	0.117 (4)
H19K	0.0746	0.4632	0.7112	0.073*	0.117 (4)
H19L	0.0227	0.4252	0.6718	0.073*	0.117 (4)
C20	0.31592 (17)	0.3946 (3)	0.68654 (14)	0.0288 (9)
C21	0.31664 (14)	0.3685 (2)	0.63953 (12)	0.0372 (10)
C22	0.3074 (2)	0.2776 (2)	0.63288 (17)	0.0668 (19)
H22A	0.3079	0.2626	0.6030	0.100*	0.5
H22B	0.2710	0.2634	0.6352	0.100*	0.5
H22C	0.3373	0.2495	0.6563	0.100*	0.5
H22D	0.3029	0.2544	0.6600	0.100*	0.5
H22E	0.3398	0.2535	0.6278	0.100*	0.5
H22F	0.2735	0.2675	0.6067	0.100*	0.5
C23	0.26842 (16)	0.4135 (3)	0.60353 (15)	0.0563 (15)
H23A	0.2673	0.3981	0.5732	0.085*	0.5
H23B	0.2749	0.4708	0.6075	0.085*	0.5
H23C	0.2326	0.4001	0.6071	0.085*	0.5
H23D	0.2492	0.4479	0.6187	0.085*	0.5
H23E	0.2416	0.3752	0.5844	0.085*	0.5
H23F	0.2839	0.4459	0.5848	0.085*	0.5
C24	0.37383 (15)	0.3916 (3)	0.63541 (16)	0.0444 (12)
H24A	0.3747	0.3747	0.6059	0.067*	0.5
H24B	0.4042	0.3653	0.6594	0.067*	0.5
H24C	0.3788	0.4492	0.6384	0.067*	0.5
H24D	0.3971	0.4181	0.6632	0.067*	0.5
H24E	0.3675	0.4276	0.6097	0.067*	0.5
H24F	0.3930	0.3436	0.6307	0.067*	0.5
C25	0.39469 (16)	0.3750 (3)	0.81231 (13)	0.0263 (8)
C26	0.44959 (14)	0.3473 (2)	0.84909 (12)	0.0328 (10)
C27	0.49860 (18)	0.3504 (3)	0.83020 (16)	0.0493 (13)
H27A	0.5309	0.3216	0.8506	0.074*
H27B	0.5091	0.4059	0.8279	0.074*
H27C	0.4867	0.3259	0.8002	0.074*
C28	0.4611 (2)	0.4062 (3)	0.88913 (15)	0.0613 (17)
H28A	0.4353	0.3953	0.9055	0.092*
H28B	0.4556	0.4607	0.8775	0.092*
H28C	0.4999	0.3998	0.9097	0.092*
C29	0.44338 (19)	0.2618 (2)	0.86489 (16)	0.0488 (13)
H29A	0.4805	0.2408	0.8825	0.073*
H29B	0.4262	0.2279	0.8384	0.073*
H29C	0.4196	0.2626	0.8837	0.073*
C30	0.44483 (19)	0.6246 (3)	0.77177 (14)	0.0313 (9)
C31	0.49884 (17)	0.6327 (2)	0.76005 (11)	0.0379 (11)
C32	0.4851 (2)	0.6268 (3)	0.70817 (11)	0.0440 (12)
H32A	0.4623	0.6725	0.6933	0.066*
H32B	0.4643	0.5777	0.6969	0.066*
H32C	0.5201	0.6264	0.7015	0.066*
C33	0.5375 (2)	0.5627 (3)	0.78395 (17)	0.073 (2)
H33A	0.5768	0.5795	0.7930	0.110*
H33B	0.5313	0.5176	0.7631	0.110*
H33C	0.5289	0.5468	0.8108	0.110*
C34	0.5283 (3)	0.7127 (3)	0.77788 (16)	0.074 (2)
H34A	0.5664	0.7119	0.7766	0.111*
H34B	0.5303	0.7205	0.8092	0.111*
H34C	0.5070	0.7562	0.7591	0.111*
C35	0.2917 (2)	0.6818 (3)	0.73337 (15)	0.0353 (10)
C36	0.2528 (2)	0.7339 (3)	0.69610 (17)	0.0377 (15)*	0.753 (11)
C37	0.2750 (3)	0.7379 (5)	0.6559 (2)	0.065 (3)	0.753 (11)
H37A	0.2500	0.7713	0.6319	0.098*	0.376 (5)
H37B	0.2760	0.6842	0.6441	0.098*	0.376 (5)
H37C	0.3128	0.7605	0.6662	0.098*	0.376 (5)
H37D	0.3093	0.7061	0.6629	0.098*	0.376 (5)
H37E	0.2832	0.7931	0.6507	0.098*	0.376 (5)
H37F	0.2464	0.7168	0.6286	0.098*	0.376 (5)
C38	0.2498 (4)	0.8191 (4)	0.7140 (3)	0.100 (5)	0.753 (11)
H38A	0.2256	0.8521	0.6894	0.150*	0.376 (5)
H38B	0.2875	0.8420	0.7254	0.150*	0.376 (5)
H38C	0.2342	0.8168	0.7385	0.150*	0.376 (5)
H38D	0.2727	0.8218	0.7461	0.150*	0.376 (5)
H38E	0.2107	0.8320	0.7101	0.150*	0.376 (5)
H38F	0.2640	0.8571	0.6970	0.150*	0.376 (5)
C39	0.1935 (3)	0.6957 (5)	0.6800 (3)	0.056 (2)	0.753 (11)
H39A	0.1681	0.7274	0.6553	0.084*	0.376 (5)
H39B	0.1792	0.6941	0.7052	0.084*	0.376 (5)
H39C	0.1957	0.6416	0.6693	0.084*	0.376 (5)
H39D	0.1939	0.6480	0.6979	0.084*	0.376 (5)
H39E	0.1828	0.6813	0.6480	0.084*	0.376 (5)
H39F	0.1663	0.7338	0.6839	0.084*	0.376 (5)
C36A	0.2361 (7)	0.7342 (9)	0.7059 (6)	0.0377 (15)*	0.247 (11)
C37A	0.2624 (11)	0.7809 (15)	0.6756 (8)	0.075 (6)*	0.247 (11)
H37G	0.2774	0.7434	0.6588	0.113*	0.124 (5)
H37H	0.2928	0.8147	0.6946	0.113*	0.124 (5)
H37I	0.2336	0.8140	0.6542	0.113*	0.124 (5)
H37J	0.2585	0.8380	0.6796	0.113*	0.124 (5)
H37K	0.2431	0.7667	0.6438	0.113*	0.124 (5)
H37L	0.3023	0.7674	0.6842	0.113*	0.124 (5)
C38A	0.2180 (11)	0.7930 (14)	0.7362 (8)	0.075 (6)*	0.247 (11)
H38G	0.2509	0.8220	0.7557	0.113*	0.124 (5)
H38H	0.2010	0.7634	0.7551	0.113*	0.124 (5)
H38I	0.1906	0.8307	0.7172	0.113*	0.124 (5)
H38J	0.1774	0.7887	0.7296	0.113*	0.124 (5)
H38K	0.2273	0.8473	0.7302	0.113*	0.124 (5)
H38L	0.2377	0.7801	0.7681	0.113*	0.124 (5)
C39A	0.1842 (12)	0.6871 (19)	0.6756 (10)	0.075 (6)*	0.247 (11)
H39G	0.1954	0.6522	0.6552	0.113*	0.124 (5)
H39H	0.1554	0.7242	0.6578	0.113*	0.124 (5)
H39I	0.1692	0.6550	0.6948	0.113*	0.124 (5)
H39J	0.1513	0.7021	0.6833	0.113*	0.124 (5)
H39K	0.1912	0.6301	0.6807	0.113*	0.124 (5)
H39L	0.1775	0.6993	0.6438	0.113*	0.124 (5)
C40	0.38948 (19)	0.8575 (3)	0.85565 (15)	0.0339 (10)
C41	0.41820 (18)	0.9351 (2)	0.84905 (15)	0.0459 (14)	0.961 (8)
C42	0.4072 (3)	0.9464 (4)	0.79769 (15)	0.079 (2)	0.961 (8)
H42A	0.4284	0.9923	0.7932	0.118*	0.961 (8)
H42B	0.3670	0.9551	0.7818	0.118*	0.961 (8)
H42C	0.4192	0.8987	0.7857	0.118*	0.961 (8)
C43	0.3946 (3)	1.0068 (3)	0.8674 (2)	0.100 (4)	0.961 (8)
H43A	0.4069	1.0039	0.9005	0.150*	0.961 (8)
H43B	0.3535	1.0058	0.8549	0.150*	0.961 (8)
H43C	0.4083	1.0562	0.8584	0.150*	0.961 (8)
C44	0.48201 (19)	0.9265 (4)	0.8746 (2)	0.097 (3)	0.961 (8)
H44A	0.4966	0.8823	0.8617	0.146*	0.961 (8)
H44B	0.4887	0.9160	0.9066	0.146*	0.961 (8)
H44C	0.5011	0.9757	0.8716	0.146*	0.961 (8)
C42A	0.380 (3)	1.004 (3)	0.823 (2)	0.07 (3)*	0.039 (8)
H42D	0.3565	1.0222	0.8406	0.101*	0.039 (8)
H42E	0.3552	0.9847	0.7936	0.101*	0.039 (8)
H42F	0.4026	1.0478	0.8192	0.101*	0.039 (8)
C43A	0.444 (2)	0.956 (5)	0.9001 (7)	0.07 (3)*	0.039 (8)
H43D	0.4462	1.0142	0.9036	0.101*	0.039 (8)
H43E	0.4811	0.9331	0.9129	0.101*	0.039 (8)
H43F	0.4195	0.9353	0.9159	0.101*	0.039 (8)
C44A	0.4663 (18)	0.923 (6)	0.8297 (19)	0.07 (3)*	0.039 (8)
H44D	0.4767	0.9742	0.8202	0.101*	0.039 (8)
H44E	0.4536	0.8871	0.8037	0.101*	0.039 (8)
H44F	0.4989	0.8998	0.8531	0.101*	0.039 (8)
C45	0.44090 (17)	0.6908 (2)	0.92637 (14)	0.0266 (8)
C46	0.49969 (16)	0.6794 (2)	0.96171 (12)	0.0405 (11)
C47	0.5436 (2)	0.6967 (4)	0.93865 (19)	0.078 (2)	0.937 (8)
H47A	0.5402	0.7521	0.9286	0.116*	0.469 (4)
H47B	0.5369	0.6616	0.9125	0.116*	0.469 (4)
H47C	0.5814	0.6875	0.9603	0.116*	0.469 (4)
H47D	0.5655	0.6486	0.9390	0.116*	0.469 (4)
H47E	0.5688	0.7392	0.9551	0.116*	0.469 (4)
H47F	0.5243	0.7133	0.9073	0.116*	0.469 (4)
C48	0.5048 (3)	0.5919 (2)	0.97784 (18)	0.068 (2)	0.937 (8)
H48A	0.4974	0.5565	0.9517	0.101*	0.469 (4)
H48B	0.4775	0.5816	0.9928	0.101*	0.469 (4)
H48C	0.5428	0.5823	0.9991	0.101*	0.469 (4)
H48D	0.5144	0.5904	1.0107	0.101*	0.469 (4)
H48E	0.5343	0.5654	0.9696	0.101*	0.469 (4)
H48F	0.4690	0.5646	0.9633	0.101*	0.469 (4)
C49	0.5093 (2)	0.7360 (3)	1.00254 (15)	0.0587 (19)	0.937 (8)
H49A	0.5070	0.7911	0.9922	0.088*	0.469 (4)
H49B	0.5465	0.7261	1.0250	0.088*	0.469 (4)
H49C	0.4805	0.7263	1.0162	0.088*	0.469 (4)
H49D	0.5157	0.7046	1.0301	0.088*	0.469 (4)
H49E	0.4762	0.7696	0.9972	0.088*	0.469 (4)
H49F	0.5421	0.7694	1.0061	0.088*	0.469 (4)
C47A	0.5302 (18)	0.6109 (18)	0.9465 (16)	0.042 (14)*	0.063 (8)
H47G	0.5080	0.5622	0.9428	0.063*	0.031 (4)
H47H	0.5672	0.6025	0.9696	0.063*	0.031 (4)
H47I	0.5346	0.6249	0.9178	0.063*	0.031 (4)
H47J	0.5652	0.6309	0.9439	0.063*	0.031 (4)
H47K	0.5060	0.5906	0.9172	0.063*	0.031 (4)
H47L	0.5386	0.5681	0.9690	0.063*	0.031 (4)
C48A	0.490 (2)	0.655 (3)	1.0061 (9)	0.042 (14)*	0.063 (8)
H48G	0.4694	0.6051	1.0015	0.063*	0.031 (4)
H48H	0.4680	0.6968	1.0143	0.063*	0.031 (4)
H48I	0.5262	0.6494	1.0304	0.063*	0.031 (4)
H48J	0.5063	0.6958	1.0293	0.063*	0.031 (4)
H48K	0.5077	0.6041	1.0165	0.063*	0.031 (4)
H48L	0.4496	0.6515	1.0004	0.063*	0.031 (4)
C49A	0.5361 (17)	0.7557 (16)	0.9699 (16)	0.042 (14)*	0.063 (8)
H49G	0.5732	0.7448	0.9924	0.063*	0.031 (4)
H49H	0.5178	0.7980	0.9811	0.063*	0.031 (4)
H49I	0.5404	0.7725	0.9415	0.063*	0.031 (4)
H49J	0.5144	0.7988	0.9510	0.063*	0.031 (4)
H49K	0.5698	0.7455	0.9622	0.063*	0.031 (4)
H49L	0.5472	0.7710	1.0018	0.063*	0.031 (4)
C50	0.33239 (18)	0.8310 (3)	0.99630 (16)	0.0336 (10)
C51	0.36212 (18)	0.8931 (2)	1.03273 (14)	0.0486 (13)
C52	0.3738 (5)	0.9712 (5)	1.0112 (4)	0.0558 (17)*	0.140 (8)
H52A	0.3418	0.9833	0.9839	0.084*	0.070 (4)
H52B	0.4076	0.9647	1.0032	0.084*	0.070 (4)
H52C	0.3794	1.0148	1.0329	0.084*	0.070 (4)
H52D	0.4108	0.9919	1.0294	0.084*	0.070 (4)
H52E	0.3449	1.0105	1.0101	0.084*	0.070 (4)
H52F	0.3731	0.9604	0.9804	0.084*	0.070 (4)
C53	0.4183 (3)	0.8577 (7)	1.0644 (4)	0.0558 (17)*	0.140 (8)
H53A	0.4374	0.8965	1.0878	0.084*	0.070 (4)
H53B	0.4423	0.8446	1.0468	0.084*	0.070 (4)
H53C	0.4107	0.8094	1.0787	0.084*	0.070 (4)
H53D	0.4229	0.8038	1.0544	0.084*	0.070 (4)
H53E	0.4180	0.8558	1.0954	0.084*	0.070 (4)
H53F	0.4495	0.8910	1.0634	0.084*	0.070 (4)
C54	0.3231 (4)	0.9112 (8)	1.0602 (4)	0.0558 (17)*	0.140 (8)
H54A	0.2907	0.9420	1.0415	0.084*	0.070 (4)
H54B	0.3438	0.9418	1.0873	0.084*	0.070 (4)
H54C	0.3102	0.8612	1.0692	0.084*	0.070 (4)
H54D	0.3391	0.8880	1.0905	0.084*	0.070 (4)
H54E	0.2860	0.8882	1.0447	0.084*	0.070 (4)
H54F	0.3196	0.9688	1.0628	0.084*	0.070 (4)
C52A	0.4003 (4)	0.9480 (6)	1.0162 (3)	0.0558 (17)*	0.506 (9)
H52G	0.4339	0.9188	1.0168	0.084*	0.253 (4)
H52H	0.4112	0.9944	1.0360	0.084*	0.253 (4)
H52I	0.3797	0.9655	0.9852	0.084*	0.253 (4)
H52J	0.3827	1.0004	1.0086	0.084*	0.253 (4)
H52K	0.4053	0.9247	0.9893	0.084*	0.253 (4)
H52L	0.4369	0.9536	1.0402	0.084*	0.253 (4)
C53A	0.3978 (4)	0.8502 (5)	1.0767 (2)	0.0558 (17)*	0.506 (9)
H53G	0.4173	0.8052	1.0691	0.084*	0.253 (4)
H53H	0.3732	0.8310	1.0926	0.084*	0.253 (4)
H53I	0.4253	0.8874	1.0961	0.084*	0.253 (4)
H53J	0.3932	0.8772	1.1028	0.084*	0.253 (4)
H53K	0.4374	0.8514	1.0793	0.084*	0.253 (4)
H53L	0.3853	0.7950	1.0758	0.084*	0.253 (4)
C54A	0.3151 (3)	0.9424 (6)	1.0410 (3)	0.0558 (17)*	0.506 (9)
H54G	0.2945	0.9721	1.0136	0.084*	0.253 (4)
H54H	0.3318	0.9797	1.0659	0.084*	0.253 (4)
H54I	0.2893	0.9067	1.0488	0.084*	0.253 (4)
H54J	0.3159	0.9336	1.0720	0.084*	0.253 (4)
H54K	0.2786	0.9260	1.0196	0.084*	0.253 (4)
H54L	0.3210	0.9989	1.0367	0.084*	0.253 (4)
C52B	0.4201 (3)	0.9155 (7)	1.0298 (4)	0.0558 (17)*	0.155 (8)
H52M	0.4397	0.9514	1.0547	0.084*	0.078 (4)
H52N	0.4147	0.9419	1.0009	0.084*	0.078 (4)
H52O	0.4425	0.8673	1.0320	0.084*	0.078 (4)
H52P	0.4249	0.8890	1.0037	0.084*	0.078 (4)
H52Q	0.4499	0.8985	1.0575	0.084*	0.078 (4)
H52R	0.4221	0.9731	1.0264	0.084*	0.078 (4)
C53B	0.3704 (5)	0.8576 (7)	1.0802 (3)	0.0558 (17)*	0.155 (8)
H53M	0.3914	0.8953	1.1036	0.084*	0.078 (4)
H53N	0.3914	0.8077	1.0839	0.084*	0.078 (4)
H53O	0.3337	0.8475	1.0830	0.084*	0.078 (4)
H53P	0.3530	0.8050	1.0767	0.084*	0.078 (4)
H53Q	0.3529	0.8926	1.0964	0.084*	0.078 (4)
H53R	0.4106	0.8529	1.0974	0.084*	0.078 (4)
C54B	0.3246 (4)	0.9683 (5)	1.0253 (4)	0.0558 (17)*	0.155 (8)
H54M	0.3427	1.0076	1.0487	0.084*	0.078 (4)
H54N	0.2880	0.9539	1.0270	0.084*	0.078 (4)
H54O	0.3195	0.9909	0.9955	0.084*	0.078 (4)
H54P	0.2908	0.9606	0.9987	0.084*	0.078 (4)
H54Q	0.3455	1.0143	1.0205	0.084*	0.078 (4)
H54R	0.3139	0.9773	1.0520	0.084*	0.078 (4)
C52C	0.4265 (2)	0.8813 (7)	1.0472 (4)	0.0558 (17)*	0.199 (8)
H52S	0.4456	0.9207	1.0702	0.084*	0.099 (4)
H52T	0.4383	0.8879	1.0208	0.084*	0.099 (4)
H52U	0.4364	0.8279	1.0596	0.084*	0.099 (4)
H52V	0.4346	0.8370	1.0302	0.084*	0.099 (4)
H52X	0.4419	0.8698	1.0796	0.084*	0.099 (4)
H52Y	0.4438	0.9298	1.0408	0.084*	0.099 (4)
C53C	0.3429 (5)	0.8789 (8)	1.0740 (3)	0.0558 (17)*	0.199 (8)
H53S	0.3615	0.9172	1.0979	0.084*	0.099 (4)
H53T	0.3530	0.8248	1.0854	0.084*	0.099 (4)
H53U	0.3022	0.8856	1.0647	0.084*	0.099 (4)
H53V	0.3163	0.8346	1.0675	0.084*	0.099 (4)
H53X	0.3248	0.9269	1.0799	0.084*	0.099 (4)
H53Y	0.3756	0.8661	1.1007	0.084*	0.099 (4)
C54C	0.3469 (5)	0.9796 (4)	1.0154 (4)	0.0558 (17)*	0.199 (8)
H54S	0.3677	1.0170	1.0390	0.084*	0.099 (4)
H54T	0.3065	0.9881	1.0080	0.084*	0.099 (4)
H54U	0.3569	0.9880	0.9883	0.084*	0.099 (4)
H54V	0.3197	0.9784	0.9846	0.084*	0.099 (4)
H54X	0.3809	1.0073	1.0156	0.084*	0.099 (4)
H54Y	0.3306	1.0074	1.0353	0.084*	0.099 (4)
C55	0.20625 (18)	0.8081 (3)	0.88915 (18)	0.0363 (11)
C56	0.14985 (17)	0.8473 (2)	0.86043 (16)	0.0587 (16)
C57	0.1547 (4)	0.8859 (5)	0.8174 (2)	0.124 (3)*
H57A	0.1641	0.8451	0.7989	0.187*	0.5
H57B	0.1843	0.9263	0.8260	0.187*	0.5
H57C	0.1189	0.9107	0.7999	0.187*	0.5
H57D	0.1474	0.9430	0.8176	0.187*	0.5
H57E	0.1272	0.8618	0.7906	0.187*	0.5
H57F	0.1926	0.8774	0.8167	0.187*	0.5
C58	0.1037 (2)	0.7821 (3)	0.8470 (2)	0.0703 (19)
H58A	0.0996	0.7594	0.8743	0.105*	0.5
H58B	0.1144	0.7402	0.8299	0.105*	0.5
H58C	0.0679	0.8056	0.8282	0.105*	0.5
H58D	0.0883	0.7774	0.8140	0.105*	0.5
H58E	0.0736	0.7966	0.8584	0.105*	0.5
H58F	0.1200	0.7312	0.8601	0.105*	0.5
C59	0.1342 (3)	0.9111 (3)	0.8897 (2)	0.114 (4)
H59A	0.1313	0.8861	0.9169	0.172*	0.5
H59B	0.0982	0.9353	0.8722	0.172*	0.5
H59C	0.1634	0.9521	0.8985	0.172*	0.5
H59D	0.1306	0.9629	0.8748	0.172*	0.5
H59E	0.1637	0.9137	0.9195	0.172*	0.5
H59F	0.0985	0.8969	0.8932	0.172*	0.5
C60	0.15338 (18)	0.6927 (3)	1.00200 (15)	0.0352 (10)
C61	0.11680 (15)	0.7477 (2)	1.02010 (12)	0.0438 (12)
C62	0.06385 (17)	0.7707 (3)	0.97954 (13)	0.0587 (15)
H62A	0.0382	0.8011	0.9905	0.088*
H62B	0.0450	0.7224	0.9644	0.088*
H62C	0.0749	0.8031	0.9581	0.088*
C63	0.1497 (2)	0.8235 (3)	1.04183 (17)	0.0607 (16)
H63A	0.1329	0.8469	1.0627	0.091*
H63B	0.1481	0.8620	1.0181	0.091*
H63C	0.1889	0.8097	1.0585	0.091*
C64	0.0995 (2)	0.7010 (3)	1.05568 (14)	0.0595 (16)
H64A	0.1312	0.6993	1.0843	0.089*
H64B	0.0890	0.6467	1.0448	0.089*
H64C	0.0676	0.7273	1.0604	0.089*
C65	0.27829 (17)	0.5515 (3)	1.02824 (14)	0.0294 (9)
C66	0.31993 (16)	0.5079 (3)	1.06863 (14)	0.0441 (12)
C67	0.38101 (17)	0.5331 (4)	1.0754 (2)	0.087 (3)
H67A	0.3938	0.5057	1.0532	0.130*
H67B	0.4055	0.5188	1.1060	0.130*
H67C	0.3824	0.5906	1.0712	0.130*
C68	0.3047 (3)	0.5300 (5)	1.11067 (18)	0.164 (6)
H68A	0.3299	0.5720	1.1276	0.246*
H68B	0.3089	0.4831	1.1300	0.246*
H68C	0.2659	0.5487	1.1010	0.246*
C69	0.3137 (3)	0.4170 (3)	1.0603 (3)	0.103 (3)
H69A	0.2741	0.4039	1.0448	0.154*
H69B	0.3276	0.3889	1.0893	0.154*
H69C	0.3356	0.4007	1.0414	0.154*
C70	0.12121 (19)	0.3857 (3)	0.98641 (15)	0.0410 (12)
C71	0.10693 (19)	0.3447 (3)	1.02529 (15)	0.0656 (18)
C72	0.0523 (4)	0.3934 (8)	1.0196 (6)	0.0675 (14)*	0.338 (8)
H72A	0.0249	0.3844	0.9893	0.101*	0.169 (4)
H72B	0.0615	0.4501	1.0236	0.101*	0.169 (4)
H72C	0.0364	0.3763	1.0424	0.101*	0.169 (4)
H72D	0.0569	0.4228	1.0475	0.101*	0.169 (4)
H72E	0.0204	0.3571	1.0133	0.101*	0.169 (4)
H72F	0.0454	0.4309	0.9945	0.101*	0.169 (4)
C73	0.0925 (6)	0.2552 (4)	1.0216 (6)	0.0675 (14)*	0.338 (8)
H73A	0.0646	0.2440	0.9918	0.101*	0.169 (4)
H73B	0.0773	0.2405	1.0452	0.101*	0.169 (4)
H73C	0.1266	0.2243	1.0254	0.101*	0.169 (4)
H73D	0.1144	0.2285	1.0498	0.101*	0.169 (4)
H73E	0.1017	0.2320	0.9964	0.101*	0.169 (4)
H73F	0.0524	0.2483	1.0162	0.101*	0.169 (4)
C74	0.1509 (5)	0.3639 (9)	1.0723 (3)	0.0675 (14)*	0.338 (8)
H74A	0.1739	0.4091	1.0696	0.101*	0.169 (4)
H74B	0.1750	0.3175	1.0835	0.101*	0.169 (4)
H74C	0.1316	0.3771	1.0935	0.101*	0.169 (4)
H74D	0.1465	0.3267	1.0948	0.101*	0.169 (4)
H74E	0.1453	0.4183	1.0809	0.101*	0.169 (4)
H74F	0.1887	0.3587	1.0709	0.101*	0.169 (4)
C72A	0.0763 (3)	0.3977 (5)	1.0492 (3)	0.0675 (14)*	0.662 (8)
H72G	0.1033	0.4337	1.0700	0.101*	0.331 (4)
H72H	0.0588	0.3643	1.0661	0.101*	0.331 (4)
H72I	0.0473	0.4287	1.0266	0.101*	0.331 (4)
H72J	0.0363	0.3841	1.0384	0.101*	0.331 (4)
H72K	0.0808	0.4535	1.0424	0.101*	0.331 (4)
H72L	0.0923	0.3892	1.0819	0.101*	0.331 (4)
C73A	0.0721 (3)	0.2683 (4)	1.0067 (3)	0.0675 (14)*	0.662 (8)
H73G	0.0883	0.2400	0.9869	0.101*	0.331 (4)
H73H	0.0332	0.2830	0.9895	0.101*	0.331 (4)
H73I	0.0728	0.2339	1.0320	0.101*	0.331 (4)
H73J	0.0413	0.2646	1.0187	0.101*	0.331 (4)
H73K	0.0963	0.2216	1.0161	0.101*	0.331 (4)
H73L	0.0567	0.2707	0.9736	0.101*	0.331 (4)
C74A	0.1653 (2)	0.3191 (5)	1.0597 (3)	0.0675 (14)*	0.662 (8)
H74G	0.1826	0.2803	1.0454	0.101*	0.331 (4)
H74H	0.1601	0.2952	1.0863	0.101*	0.331 (4)
H74I	0.1896	0.3658	1.0689	0.101*	0.331 (4)
H74J	0.1723	0.3472	1.0883	0.101*	0.331 (4)
H74K	0.1948	0.3323	1.0474	0.101*	0.331 (4)
H74L	0.1653	0.2617	1.0649	0.101*	0.331 (4)
C75	0.06298 (17)	0.4947 (3)	0.87626 (14)	0.0292 (9)
C76	0.00460 (16)	0.5167 (2)	0.84211 (13)	0.0429 (11)
C77	0.0009 (3)	0.4856 (3)	0.79484 (15)	0.086 (2)
H77A	−0.0357	0.4994	0.7727	0.128*	0.5
H77B	0.0055	0.4277	0.7960	0.128*	0.5
H77C	0.0307	0.5099	0.7860	0.128*	0.5
H77D	0.0360	0.4586	0.7971	0.128*	0.5
H77E	−0.0052	0.5303	0.7738	0.128*	0.5
H77F	−0.0304	0.4481	0.7838	0.128*	0.5
C78	−0.0055 (2)	0.6076 (2)	0.84011 (17)	0.0513 (13)
H78A	−0.0422	0.6195	0.8174	0.077*	0.5
H78B	0.0239	0.6342	0.8318	0.077*	0.5
H78C	−0.0046	0.6265	0.8698	0.077*	0.5
H78D	0.0270	0.6340	0.8619	0.077*	0.5
H78E	−0.0391	0.6192	0.8475	0.077*	0.5
H78F	−0.0106	0.6270	0.8096	0.077*	0.5
C79	−0.0396 (2)	0.4742 (3)	0.8580 (2)	0.079 (2)
H79A	−0.0773	0.4855	0.8367	0.119*	0.5
H79B	−0.0365	0.4935	0.8881	0.119*	0.5
H79C	−0.0329	0.4168	0.8592	0.119*	0.5
H79D	−0.0205	0.4451	0.8860	0.119*	0.5
H79E	−0.0613	0.4371	0.8346	0.119*	0.5
H79F	−0.0649	0.5137	0.8635	0.119*	0.5
C80	0.08003 (17)	0.2347 (2)	0.83653 (15)	0.0292 (9)
C81	0.02733 (16)	0.1823 (2)	0.82623 (13)	0.0411 (11)
C82	−0.0143 (2)	0.2023 (4)	0.77847 (14)	0.077 (2)
H82A	−0.0478	0.1690	0.7719	0.115*	0.5
H82B	0.0036	0.1923	0.7559	0.115*	0.5
H82C	−0.0251	0.2583	0.7774	0.115*	0.5
H82D	0.0016	0.2441	0.7649	0.115*	0.5
H82E	−0.0498	0.2208	0.7809	0.115*	0.5
H82F	−0.0211	0.1547	0.7595	0.115*	0.5
C83	−0.0015 (2)	0.1940 (4)	0.86189 (17)	0.086 (2)
H83A	−0.0345	0.1594	0.8547	0.129*	0.5
H83B	−0.0133	0.2495	0.8616	0.129*	0.5
H83C	0.0249	0.1806	0.8919	0.129*	0.5
H83D	0.0193	0.2336	0.8842	0.129*	0.5
H83E	−0.0020	0.1435	0.8772	0.129*	0.5
H83F	−0.0401	0.2124	0.8469	0.129*	0.5
C84	0.0483 (3)	0.0957 (3)	0.8275 (2)	0.099 (3)
H84A	0.0165	0.0592	0.8216	0.149*	0.5
H84B	0.0760	0.0845	0.8573	0.149*	0.5
H84C	0.0656	0.0886	0.8043	0.149*	0.5
H84D	0.0889	0.0956	0.8339	0.149*	0.5
H84E	0.0294	0.0704	0.7982	0.149*	0.5
H84F	0.0398	0.0662	0.8512	0.149*	0.5
C85	0.23319 (17)	0.2381 (3)	0.90444 (14)	0.0284 (9)
C86	0.2788 (2)	0.1782 (3)	0.93215 (18)	0.0415 (18)	0.832 (10)
C87	0.2943 (3)	0.1907 (4)	0.98383 (16)	0.064 (2)	0.832 (10)
H87A	0.3092	0.2444	0.9919	0.096*	0.416 (5)
H87B	0.3227	0.1517	1.0001	0.096*	0.416 (5)
H87C	0.2607	0.1839	0.9921	0.096*	0.416 (5)
H87D	0.2859	0.1423	0.9975	0.096*	0.416 (5)
H87E	0.2724	0.2350	0.9893	0.096*	0.416 (5)
H87F	0.3344	0.2028	0.9973	0.096*	0.416 (5)
C88	0.2558 (3)	0.0928 (3)	0.9191 (2)	0.085 (3)	0.832 (10)
H88A	0.2457	0.0853	0.8864	0.127*	0.416 (5)
H88B	0.2224	0.0850	0.9276	0.127*	0.416 (5)
H88C	0.2846	0.0541	0.9351	0.127*	0.416 (5)
H88D	0.2561	0.0643	0.9464	0.127*	0.416 (5)
H88E	0.2794	0.0646	0.9052	0.127*	0.416 (5)
H88F	0.2173	0.0955	0.8977	0.127*	0.416 (5)
C89	0.3321 (2)	0.1897 (5)	0.9190 (2)	0.073 (3)	0.832 (10)
H89A	0.3226	0.1807	0.8865	0.110*	0.416 (5)
H89B	0.3610	0.1517	0.9358	0.110*	0.416 (5)
H89C	0.3463	0.2439	0.9265	0.110*	0.416 (5)
H89D	0.3640	0.2035	0.9460	0.110*	0.416 (5)
H89E	0.3255	0.2325	0.8967	0.110*	0.416 (5)
H89F	0.3403	0.1403	0.9061	0.110*	0.416 (5)
C86A	0.2698 (15)	0.174 (2)	0.9365 (15)	0.0415 (18)	0.168 (10)
C87A	0.3215 (13)	0.224 (2)	0.9649 (13)	0.092 (10)*	0.168 (10)
H87G	0.3359	0.2537	0.9447	0.138*	0.084 (5)
H87H	0.3508	0.1879	0.9836	0.138*	0.084 (5)
H87I	0.3104	0.2604	0.9844	0.138*	0.084 (5)
H87J	0.3288	0.2143	0.9972	0.138*	0.084 (5)
H87K	0.3140	0.2801	0.9582	0.138*	0.084 (5)
H87L	0.3543	0.2076	0.9574	0.138*	0.084 (5)
C88A	0.2357 (13)	0.136 (2)	0.9496 (12)	0.092 (10)*	0.168 (10)
H88G	0.2556	0.0932	0.9700	0.138*	0.084 (5)
H88H	0.2064	0.1130	0.9235	0.138*	0.084 (5)
H88I	0.2185	0.1717	0.9657	0.138*	0.084 (5)
H88J	0.1981	0.1587	0.9361	0.138*	0.084 (5)
H88K	0.2473	0.1389	0.9827	0.138*	0.084 (5)
H88L	0.2352	0.0803	0.9404	0.138*	0.084 (5)
C89A	0.2990 (15)	0.1195 (18)	0.9030 (12)	0.092 (10)*	0.168 (10)
H89G	0.3254	0.1530	0.8946	0.138*	0.084 (5)
H89H	0.2691	0.1017	0.8756	0.138*	0.084 (5)
H89I	0.3188	0.0733	0.9199	0.138*	0.084 (5)
H89J	0.2835	0.0657	0.8988	0.138*	0.084 (5)
H89K	0.3398	0.1170	0.9178	0.138*	0.084 (5)
H89L	0.2901	0.1453	0.8734	0.138*	0.084 (5)
C4	0.3216 (6)	0.4310 (8)	0.9187 (5)	0.0521 (17)*	0.376 (6)
H4A	0.3058	0.4304	0.9430	0.078*	0.376 (6)
H4B	0.3627	0.4314	0.9317	0.078*	0.376 (6)
H4C	0.3092	0.3836	0.8998	0.078*	0.376 (6)
C3	0.3019 (6)	0.5035 (9)	0.8904 (6)	0.0448 (18)*	0.376 (6)
H3A	0.3077	0.5499	0.9108	0.054*	0.376 (6)
H3B	0.3259	0.5112	0.8717	0.054*	0.376 (6)
N1	0.2428 (4)	0.5033 (7)	0.8601 (4)	0.0451 (19)*	0.376 (6)
H1A	0.2196	0.4962	0.8795	0.054*	0.376 (6)
H1B	0.2375	0.4551	0.8411	0.054*	0.376 (6)
C1	0.2185 (6)	0.5702 (10)	0.8294 (6)	0.0448 (18)*	0.376 (6)
H1C	0.2389	0.5748	0.8078	0.054*	0.376 (6)
H1D	0.2256	0.6196	0.8476	0.054*	0.376 (6)
C2	0.1572 (5)	0.5663 (10)	0.8029 (5)	0.0521 (17)*	0.376 (6)
H2A	0.1487	0.5160	0.7862	0.078*	0.376 (6)
H2B	0.1468	0.6107	0.7815	0.078*	0.376 (6)
H2C	0.1358	0.5695	0.8235	0.078*	0.376 (6)
C4A	0.3463 (11)	0.4990 (19)	0.9299 (9)	0.0521 (17)*	0.206 (8)
H4A1	0.3714	0.5360	0.9222	0.078*	0.206 (8)
H4A2	0.3651	0.4477	0.9385	0.078*	0.206 (8)
H4A3	0.3366	0.5203	0.9552	0.078*	0.206 (8)
C3A	0.2940 (13)	0.4882 (17)	0.8899 (11)	0.0448 (18)*	0.206 (8)
H3A1	0.3027	0.4511	0.8689	0.054*	0.206 (8)
H3A2	0.2660	0.4617	0.9006	0.054*	0.206 (8)
N1A	0.2670 (8)	0.5588 (12)	0.8637 (7)	0.0451 (19)*	0.206 (8)
H1A1	0.2923	0.5793	0.8484	0.054*	0.206 (8)
H1A2	0.2650	0.5999	0.8856	0.054*	0.206 (8)
C1A	0.2105 (10)	0.552 (2)	0.8293 (10)	0.0448 (18)*	0.206 (8)
H1A3	0.1830	0.5497	0.8452	0.054*	0.206 (8)
H1A4	0.2084	0.5004	0.8136	0.054*	0.206 (8)
C2A	0.1919 (12)	0.6151 (15)	0.7941 (9)	0.0521 (17)*	0.206 (8)
H2A1	0.1773	0.6604	0.8061	0.078*	0.206 (8)
H2A2	0.1625	0.5942	0.7673	0.078*	0.206 (8)
H2A3	0.2239	0.6323	0.7857	0.078*	0.206 (8)
C4B	0.3298 (6)	0.4728 (10)	0.9360 (4)	0.0521 (17)*	0.417 (8)
H4B1	0.3319	0.5235	0.9517	0.078*	0.417 (8)
H4B2	0.3679	0.4528	0.9415	0.078*	0.417 (8)
H4B3	0.3089	0.4344	0.9473	0.078*	0.417 (8)
C3B	0.3007 (6)	0.4846 (10)	0.8864 (5)	0.0448 (18)*	0.417 (8)
H3B1	0.3285	0.5038	0.8731	0.054*	0.417 (8)
H3B2	0.2867	0.4325	0.8725	0.054*	0.417 (8)
N1B	0.2533 (5)	0.5409 (8)	0.8745 (3)	0.0451 (19)*	0.417 (8)
H1B1	0.2684	0.5931	0.8874	0.054*	0.417 (8)
H1B2	0.2274	0.5231	0.8900	0.054*	0.417 (8)
C1B	0.2198 (6)	0.5533 (11)	0.8264 (4)	0.0448 (18)*	0.417 (8)
H1B3	0.2017	0.5024	0.8136	0.054*	0.417 (8)
H1B4	0.2455	0.5680	0.8101	0.054*	0.417 (8)
C2B	0.1753 (5)	0.6155 (8)	0.8174 (5)	0.0521 (17)*	0.417 (8)
H2B1	0.1452	0.5965	0.8277	0.078*	0.417 (8)
H2B2	0.1601	0.6267	0.7849	0.078*	0.417 (8)
H2B3	0.1916	0.6641	0.8338	0.078*	0.417 (8)
O99	0.0315 (4)	0.0142 (7)	1.0101 (4)	0.209 (4)*
C99	0.0513 (11)	0.0222 (14)	0.9662 (9)	0.239 (9)*
O98	0.0193 (16)	−0.007 (2)	0.9357 (13)	0.294 (16)*	0.5
C98	0.1148 (14)	0.0467 (19)	0.9943 (11)	0.191 (12)*	0.5
H98A	0.1388	−0.0005	0.9997	0.287*	0.5
H98B	0.1167	0.0701	1.0233	0.287*	0.5
H98C	0.1278	0.0856	0.9769	0.287*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr1	0.0256 (4)	0.0243 (4)	0.0229 (4)	−0.0043 (2)	0.0043 (3)	0.0005 (2)
Ni1	0.0256 (4)	0.0243 (4)	0.0229 (4)	−0.0043 (2)	0.0043 (3)	0.0005 (2)
Cr2	0.0219 (3)	0.0245 (4)	0.0202 (4)	−0.0028 (2)	0.0022 (3)	0.0014 (2)
Ni2	0.0219 (3)	0.0245 (4)	0.0202 (4)	−0.0028 (2)	0.0022 (3)	0.0014 (2)
Cr3	0.0292 (3)	0.0231 (3)	0.0198 (3)	−0.0057 (3)	0.0052 (3)	−0.0015 (2)
Cr4	0.0258 (3)	0.0226 (3)	0.0205 (3)	−0.0021 (3)	0.0036 (3)	−0.0018 (2)
Cr5	0.0232 (4)	0.0237 (4)	0.0342 (4)	0.0001 (2)	0.0073 (3)	−0.0032 (3)
Ni5	0.0232 (4)	0.0237 (4)	0.0342 (4)	0.0001 (2)	0.0073 (3)	−0.0032 (3)
Cr6	0.0221 (3)	0.0287 (4)	0.0297 (4)	−0.0001 (2)	0.0063 (3)	−0.0058 (3)
Ni6	0.0221 (3)	0.0287 (4)	0.0297 (4)	−0.0001 (2)	0.0063 (3)	−0.0058 (3)
Cr7	0.0193 (3)	0.0369 (4)	0.0209 (3)	−0.0056 (3)	0.0054 (3)	−0.0086 (3)
Cr8	0.0238 (4)	0.0310 (4)	0.0232 (4)	−0.0058 (3)	0.0055 (3)	−0.0003 (3)
Ni8	0.0238 (4)	0.0310 (4)	0.0232 (4)	−0.0058 (3)	0.0055 (3)	−0.0003 (3)
F1	0.0230 (11)	0.0333 (13)	0.0198 (11)	−0.0043 (9)	0.0012 (9)	0.0009 (9)
F2	0.0274 (11)	0.0253 (12)	0.0264 (12)	−0.0016 (9)	0.0042 (10)	0.0006 (9)
F3	0.0298 (12)	0.0264 (12)	0.0219 (11)	−0.0029 (9)	0.0046 (10)	−0.0006 (9)
F4	0.0245 (11)	0.0298 (13)	0.0298 (12)	0.0005 (10)	0.0029 (10)	0.0002 (10)
F5	0.0256 (11)	0.0266 (12)	0.0309 (12)	−0.0004 (9)	0.0060 (10)	−0.0023 (10)
F6	0.0231 (11)	0.0332 (13)	0.0237 (11)	−0.0010 (9)	0.0036 (9)	−0.0054 (10)
F7	0.0220 (11)	0.0360 (13)	0.0249 (11)	−0.0044 (10)	0.0070 (9)	−0.0028 (10)
F8	0.0273 (11)	0.0282 (12)	0.0238 (11)	−0.0043 (9)	0.0061 (10)	0.0013 (9)
O10	0.0255 (14)	0.0319 (16)	0.0231 (14)	−0.0010 (12)	0.0036 (12)	−0.0007 (12)
O11	0.0306 (15)	0.0252 (15)	0.0296 (15)	−0.0039 (12)	0.0062 (12)	−0.0014 (12)
O12	0.0271 (14)	0.0248 (15)	0.0307 (15)	−0.0006 (12)	0.0041 (12)	0.0016 (12)
O13	0.0231 (13)	0.0284 (15)	0.0207 (13)	−0.0017 (11)	0.0013 (11)	0.0007 (11)
O20	0.0275 (14)	0.0289 (15)	0.0225 (14)	−0.0032 (12)	0.0056 (12)	−0.0004 (12)
O21	0.0452 (18)	0.0315 (16)	0.0238 (14)	−0.0117 (14)	0.0103 (13)	−0.0050 (12)
O22	0.0241 (14)	0.0313 (16)	0.0257 (14)	−0.0001 (12)	0.0026 (12)	0.0040 (12)
O23	0.0249 (14)	0.0271 (15)	0.0293 (15)	−0.0024 (11)	0.0069 (12)	−0.0043 (12)
O30	0.0405 (17)	0.0343 (17)	0.0275 (15)	−0.0122 (14)	0.0145 (13)	−0.0075 (13)
O31	0.0346 (16)	0.0358 (17)	0.0324 (16)	−0.0082 (13)	0.0140 (13)	−0.0104 (13)
O32	0.0441 (18)	0.0291 (17)	0.0247 (15)	−0.0049 (13)	−0.0011 (13)	0.0020 (12)
O33	0.0422 (17)	0.0261 (15)	0.0247 (15)	−0.0017 (13)	0.0019 (13)	0.0039 (12)
O40	0.0273 (14)	0.0287 (15)	0.0266 (15)	0.0037 (12)	0.0009 (12)	−0.0055 (12)
O41	0.0229 (13)	0.0282 (15)	0.0309 (15)	0.0008 (12)	0.0060 (12)	−0.0060 (12)
O42	0.0351 (16)	0.0277 (16)	0.0336 (16)	−0.0031 (13)	0.0111 (13)	−0.0013 (13)
O43	0.0337 (16)	0.0238 (15)	0.0490 (19)	0.0027 (12)	0.0165 (15)	0.0020 (13)
O50	0.0315 (16)	0.0330 (17)	0.0421 (18)	0.0040 (13)	0.0061 (14)	0.0068 (14)
O51	0.0281 (15)	0.0273 (16)	0.0390 (17)	0.0070 (12)	0.0058 (13)	0.0016 (13)
O52	0.0326 (16)	0.0274 (16)	0.050 (2)	−0.0052 (13)	0.0141 (15)	−0.0093 (14)
O53	0.0406 (17)	0.0323 (17)	0.0369 (17)	−0.0068 (14)	0.0102 (14)	−0.0106 (14)
O60	0.0277 (15)	0.0437 (18)	0.0364 (17)	−0.0011 (13)	0.0077 (13)	−0.0136 (14)
O61	0.0260 (15)	0.057 (2)	0.0393 (18)	−0.0068 (14)	0.0100 (14)	−0.0226 (16)
O62	0.0218 (14)	0.0398 (18)	0.0305 (15)	−0.0018 (12)	0.0029 (12)	−0.0035 (13)
O63	0.0286 (15)	0.0483 (19)	0.0229 (14)	−0.0