Crystal chemistry and binding of NO₂, SCN and SeCN to Co in cobalamins

Results of the accurate crystal structure determination of NO₂Cbl·2LiCl (1), NO₂Cbl·NaCl (2), NCSCbl (3) and NCSeCbl (4), based on synchrotron diffraction data collected at 100 K, are described. The nitro group in (1) was found to be disordered with two orientations that differ by a rotation of ∼60° about the Co—NO₂ bond, whereas in (2) the nitro group has only one orientation. The first X-ray structural determination of a cobalamin with a Co—Se bond is reported. Comparison of the axial distances indicates that SeCN has a bond length of 2.384 (3) Å and that the trans influence on the Co—N bond is only slightly greater than that of SCN. The crystals of the thiocyanate cobalamin contain both the S- and N-bonded coordination isomers in a 3:2 ratio. The structural features of the Co—S bond in cobalamins are discussed. The crystal chemistry of cobalamins is discussed in terms of packing of roughly spherical molecules. The unit-cell parameters can be used to group the cobalamins' crystal structures in different arrays intermediate between distorted hexagonal close packing and primitive hexagonal arrangements. The structural features of cobalamins, and of cobaloximes that have the same axial fragment as the cobalamins, are reviewed and discussed in terms of the cis influence of the equatorial ligand.

Computing details

For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(NO2Cbl2LiCl)

Crystal data

(C62H88CoN14O16P)·2(LiCl)·8(H2O)	Dx = 1.253 Mg m^−3
Mr = 1604.27	Synchrotron radiation, λ = 0.80000 Å
Orthorhombic, p212121	Cell parameters from three frames with I>20sigma(I) reflections
a = 15.387 (5) Å	θ = not available–not available°
b = 22.673 (8) Å	µ = 0.36 mm^−1
c = 24.381 (4) Å	T = 100 K
V = 8506 (4) Å^3	Prism, red
Z = 4	0.4 × 0.2 × 0.2 mm
F(000) = 3380

Data collection

Area detector MAR345 Image Plate diffractometer	12394 reflections with I > 2σ(I)
Radiation source: Elettra synchrotron - Trieste, Italy	Rint = 0.042
Si111 monochromator	θmax = 29.8°, θmin = 2.7°
60 frames rotaton 3=B0 phi scans	h = −19→19
17727 measured reflections	k = −27→27
16605 independent reflections	l = −30→30

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.104	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.306	Calculated w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.21	(Δ/σ)max = 2.158
16605 reflections	Δρmax = 1.15 e Å^−3
966 parameters	Δρmin = −0.92 e Å^−3
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.08 (2)

Special details

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

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co	0.29596 (5)	0.10186 (3)	0.22421 (4)	0.0554 (2)
NX	0.2663 (3)	0.1241 (2)	0.1496 (3)	0.0594 (13)
O1X1	0.2201 (7)	0.1664 (3)	0.1398 (3)	0.071 (2)	0.60
O2X1	0.2895 (5)	0.0897 (3)	0.1141 (4)	0.0687 (19)	0.60
O1X2	0.3258 (8)	0.1445 (7)	0.1153 (8)	0.097 (5)	0.40
O2X2	0.1927 (7)	0.1244 (7)	0.1300 (7)	0.087 (4)	0.40
C1	0.1941 (3)	0.1924 (2)	0.2792 (3)	0.0565 (14)
C2	0.0973 (4)	0.2133 (2)	0.2735 (3)	0.0623 (15)
C3	0.0476 (4)	0.1520 (2)	0.2779 (3)	0.0586 (14)
H3	−0.0068	0.1543	0.2557	0.070*
C4	0.1112 (4)	0.1115 (2)	0.2489 (3)	0.0579 (14)
C5	0.0896 (4)	0.0588 (2)	0.2197 (3)	0.0560 (13)
C6	0.1517 (4)	0.0182 (3)	0.2040 (3)	0.0582 (14)
C7	0.1389 (4)	−0.0412 (3)	0.1742 (3)	0.0640 (16)
C8	0.2239 (4)	−0.0726 (2)	0.1930 (3)	0.0630 (16)
H8	0.2440	−0.1006	0.1639	0.076*
C9	0.2854 (4)	−0.0210 (2)	0.1966 (3)	0.0616 (15)
C10	0.3726 (4)	−0.0243 (2)	0.1845 (3)	0.0642 (17)
H10	0.3961	−0.0624	0.1776	0.077*
C11	0.4296 (4)	0.0237 (2)	0.1814 (3)	0.0580 (15)
C12	0.5166 (4)	0.0213 (2)	0.1529 (4)	0.0690 (19)
C13	0.5598 (4)	0.0780 (2)	0.1777 (3)	0.0626 (16)
H13	0.5922	0.0996	0.1483	0.075*
C14	0.4826 (4)	0.1140 (2)	0.1957 (3)	0.0611 (16)
C15	0.4857 (4)	0.1736 (2)	0.2099 (3)	0.0611 (16)
C16	0.4109 (4)	0.2046 (2)	0.2285 (3)	0.0561 (14)
C17	0.4032 (4)	0.2727 (2)	0.2375 (3)	0.0568 (14)
C18	0.3143 (3)	0.2774 (2)	0.2668 (3)	0.0579 (15)
H18	0.3242	0.2707	0.3068	0.069*
C19	0.2649 (4)	0.2242 (2)	0.2443 (3)	0.0557 (14)
H19	0.2392	0.2349	0.2079	0.067*
C20	0.2254 (4)	0.1897 (3)	0.3388 (3)	0.0585 (14)
H20A	0.1933	0.1589	0.3585	0.088*
H20B	0.2152	0.2279	0.3566	0.088*
H20C	0.2876	0.1806	0.3396	0.088*
N21	0.1913 (3)	0.13215 (18)	0.2515 (2)	0.0562 (11)
N22	0.2406 (3)	0.02732 (18)	0.2109 (2)	0.0542 (12)
N23	0.4089 (3)	0.07833 (19)	0.1989 (3)	0.0590 (12)
N24	0.3344 (3)	0.18031 (19)	0.2355 (2)	0.0561 (12)
C25	0.0682 (5)	0.2588 (3)	0.3156 (4)	0.0729 (19)
H25A	0.0971	0.2965	0.3082	0.109*
H25B	0.0838	0.2452	0.3525	0.109*
H25C	0.0051	0.2641	0.3133	0.109*
C26	0.0798 (4)	0.2387 (3)	0.2163 (3)	0.0652 (16)
H26A	0.1162	0.2743	0.2115	0.078*
H26B	0.0988	0.2094	0.1887	0.078*
C27	−0.0129 (5)	0.2549 (3)	0.2043 (5)	0.086 (3)
O28	−0.0724 (5)	0.2184 (4)	0.2053 (7)	0.192 (7)
N29	−0.0314 (5)	0.3097 (3)	0.1920 (4)	0.095 (2)
H29A	−0.0853	0.3199	0.1847	0.114*
H29B	0.0101	0.3364	0.1911	0.114*
C30	0.0242 (5)	0.1319 (3)	0.3353 (4)	0.0745 (19)
H30A	0.0779	0.1180	0.3536	0.089*
H30B	0.0031	0.1666	0.3561	0.089*
C31	−0.0430 (4)	0.0839 (3)	0.3396 (4)	0.0700 (18)
H31A	−0.0928	0.0945	0.3159	0.084*
H31B	−0.0177	0.0470	0.3251	0.084*
C32	−0.0758 (4)	0.0725 (3)	0.3954 (3)	0.0650 (16)
O33	−0.0791 (3)	0.1147 (2)	0.4321 (3)	0.0742 (13)
N34	−0.1014 (4)	0.0199 (2)	0.4080 (3)	0.0750 (16)
H34A	−0.1210	0.0124	0.4412	0.090*
H34B	−0.0992	−0.0085	0.3834	0.090*
C35	−0.0048 (4)	0.0491 (3)	0.2056 (3)	0.0675 (17)
H35A	−0.0089	0.0267	0.1713	0.101*
H35B	−0.0337	0.0873	0.2012	0.101*
H35C	−0.0330	0.0269	0.2351	0.101*
C36	0.0585 (5)	−0.0776 (3)	0.1890 (4)	0.081 (2)
H36A	0.0449	−0.0723	0.2279	0.121*
H36B	0.0700	−0.1194	0.1818	0.121*
H36C	0.0091	−0.0645	0.1667	0.121*
C37	0.1443 (5)	−0.0300 (4)	0.1111 (4)	0.079 (2)
H37A	0.1954	−0.0042	0.1055	0.094*
H37B	0.1593	−0.0685	0.0944	0.094*
C38	0.0796 (9)	−0.0070 (16)	0.0795 (6)	0.222 (12)
O39	0.0160 (5)	−0.0346 (5)	0.0562 (4)	0.135 (3)
N40	0.0863 (17)	0.0582 (8)	0.0739 (7)	0.217 (11)
H40A	0.0470	0.0777	0.0549	0.260*
H40B	0.1294	0.0772	0.0896	0.260*
C41	0.2158 (4)	−0.1053 (2)	0.2481 (3)	0.0636 (15)
H41A	0.1835	−0.0798	0.2740	0.076*
H41B	0.1810	−0.1414	0.2423	0.076*
C42	0.3017 (4)	−0.1224 (3)	0.2742 (4)	0.0735 (19)
H42A	0.3372	−0.1441	0.2469	0.088*
H42B	0.3337	−0.0862	0.2844	0.088*
C43	0.2903 (6)	−0.1603 (5)	0.3243 (5)	0.094 (3)
O44	0.2331 (5)	−0.2024 (5)	0.3230 (5)	0.156 (5)
N45	0.3481 (7)	−0.1548 (4)	0.3617 (4)	0.110 (3)
H45A	0.3507	−0.1806	0.3886	0.133*
H45B	0.3852	−0.1253	0.3604	0.133*
C46	0.4986 (5)	0.0323 (3)	0.0911 (4)	0.079 (2)
H46A	0.4591	0.0019	0.0771	0.119*
H46B	0.5534	0.0309	0.0707	0.119*
H46C	0.4718	0.0712	0.0864	0.119*
C47	0.5659 (4)	−0.0360 (2)	0.1594 (4)	0.075 (2)
H47A	0.5304	−0.0687	0.1455	0.113*
H47B	0.5789	−0.0426	0.1982	0.113*
H47C	0.6203	−0.0339	0.1386	0.113*
C48	0.6196 (4)	0.0670 (3)	0.2265 (4)	0.075 (2)
H48A	0.5965	0.0333	0.2479	0.090*
H48B	0.6184	0.1022	0.2506	0.090*
C49	0.7140 (5)	0.0539 (3)	0.2108 (5)	0.094 (3)
H49A	0.7152	0.0270	0.1788	0.113*
H49B	0.7435	0.0340	0.2418	0.113*
C50	0.7623 (6)	0.1113 (4)	0.1967 (8)	0.113 (4)
O51	0.7711 (6)	0.1499 (3)	0.2351 (5)	0.131 (3)
N52	0.7891 (7)	0.1191 (4)	0.1489 (5)	0.119 (3)
H52A	0.8154	0.1522	0.1401	0.143*
H52B	0.7816	0.0915	0.1240	0.143*
C53	0.5710 (4)	0.2056 (3)	0.2023 (4)	0.0699 (19)
H53A	0.6009	0.2086	0.2377	0.105*
H53B	0.5600	0.2453	0.1879	0.105*
H53C	0.6075	0.1837	0.1764	0.105*
C54	0.4012 (4)	0.3009 (3)	0.1798 (3)	0.0650 (17)
H54A	0.3442	0.2940	0.1630	0.097*
H54B	0.4465	0.2831	0.1570	0.097*
H54C	0.4115	0.3434	0.1829	0.097*
C55	0.4745 (4)	0.3029 (2)	0.2729 (3)	0.0574 (14)
H55A	0.5292	0.3041	0.2515	0.069*
H55B	0.4567	0.3441	0.2801	0.069*
C56	0.4925 (4)	0.2721 (2)	0.3282 (3)	0.0642 (17)
H56A	0.4372	0.2672	0.3484	0.077*
H56B	0.5172	0.2325	0.3213	0.077*
C57	0.5550 (4)	0.3075 (2)	0.3624 (3)	0.0660 (17)
O58	0.6283 (3)	0.3197 (2)	0.3449 (3)	0.0769 (14)
N59	0.5257 (4)	0.3286 (2)	0.4108 (3)	0.0718 (16)
H59	0.4721	0.3204	0.4208	0.086*
C60	0.2713 (4)	0.3384 (2)	0.2601 (3)	0.0615 (16)
H60A	0.3133	0.3660	0.2431	0.074*
H60B	0.2206	0.3350	0.2353	0.074*
C61	0.2414 (4)	0.3635 (2)	0.3158 (3)	0.0612 (16)
O62	0.2715 (3)	0.34728 (18)	0.3591 (2)	0.0619 (11)
N63	0.1829 (4)	0.4086 (2)	0.3097 (3)	0.0727 (16)
H63A	0.1645	0.4282	0.3386	0.087*
H63B	0.1637	0.4180	0.2768	0.087*
CP1	0.5791 (6)	0.3642 (3)	0.4468 (4)	0.077 (2)
HP1A	0.5404	0.3863	0.4719	0.092*
HP1B	0.6107	0.3934	0.4242	0.092*
CP2	0.6455 (5)	0.3301 (3)	0.4814 (4)	0.0710 (18)
HP2	0.6819	0.3051	0.4566	0.085*
CP3	0.7040 (7)	0.3705 (3)	0.5140 (4)	0.085 (2)
HP3A	0.6689	0.4009	0.5320	0.128*
HP3B	0.7460	0.3893	0.4893	0.128*
HP3C	0.7352	0.3475	0.5418	0.128*
P1	0.60672 (13)	0.22373 (7)	0.52041 (10)	0.0716 (5)
OP4	0.6947 (4)	0.2065 (2)	0.5346 (3)	0.0773 (14)
OP5	0.5361 (4)	0.2006 (2)	0.5566 (3)	0.0901 (17)
OP2	0.5879 (3)	0.20618 (15)	0.4576 (2)	0.0627 (11)
OP3	0.5967 (4)	0.29279 (18)	0.5171 (2)	0.0704 (12)
CR1	0.4966 (4)	0.0696 (2)	0.4046 (3)	0.0608 (16)
HR1	0.5048	0.0352	0.4298	0.073*
CR2	0.4847 (4)	0.1260 (2)	0.4380 (3)	0.0627 (16)
HR2	0.4568	0.1177	0.4742	0.075*
CR3	0.5783 (4)	0.1448 (2)	0.4447 (3)	0.0619 (16)
HR3	0.6067	0.1204	0.4738	0.074*
CR4	0.6171 (4)	0.1303 (2)	0.3900 (3)	0.0639 (16)
HR4	0.6058	0.1632	0.3636	0.077*
CR5	0.7137 (4)	0.1171 (3)	0.3922 (4)	0.083 (2)
HR5A	0.7457	0.1535	0.4020	0.099*
HR5B	0.7249	0.0875	0.4212	0.099*
OR6	0.5714 (3)	0.07777 (18)	0.3727 (2)	0.0663 (12)
OR7	0.4362 (3)	0.16687 (16)	0.4071 (2)	0.0659 (12)
HR7	0.4153	0.1962	0.4246	0.099*
OR8	0.7454 (4)	0.0950 (3)	0.3401 (3)	0.0984 (19)
HR8	0.7523	0.1097	0.3094	0.148*
NB1	0.4236 (3)	0.0586 (2)	0.3684 (3)	0.0609 (13)
CB2	0.4104 (4)	0.0858 (2)	0.3199 (3)	0.0629 (16)
HB2	0.4521	0.1104	0.3025	0.075*
NB3	0.3297 (3)	0.07388 (18)	0.2987 (3)	0.0587 (12)
CB4	0.2079 (4)	0.0147 (2)	0.3418 (3)	0.0605 (14)
HB4	0.1667	0.0224	0.3138	0.073*
CB5	0.1861 (4)	−0.0219 (2)	0.3869 (3)	0.0616 (15)
CB6	0.2442 (4)	−0.0301 (2)	0.4305 (3)	0.0653 (16)
CB7	0.3264 (4)	−0.0040 (2)	0.4288 (3)	0.0614 (15)
HB7	0.3667	−0.0093	0.4579	0.074*
CB8	0.3475 (4)	0.0296 (2)	0.3833 (3)	0.0612 (15)
CB9	0.2893 (4)	0.0388 (2)	0.3394 (3)	0.0591 (14)
CB10	0.0984 (5)	−0.0512 (3)	0.3892 (4)	0.0743 (18)
H10A	0.0695	−0.0472	0.3536	0.111*
H10B	0.0630	−0.0323	0.4177	0.111*
H10C	0.1057	−0.0931	0.3980	0.111*
CB11	0.2213 (6)	−0.0686 (4)	0.4787 (4)	0.079 (2)
H11A	0.2157	−0.1096	0.4665	0.119*
H11B	0.1661	−0.0554	0.4946	0.119*
H11C	0.2672	−0.0658	0.5065	0.119*
Cl1	0.10747 (14)	0.41923 (8)	0.18799 (11)	0.0868 (6)
Cl2	0.7208 (3)	0.03744 (15)	0.0252 (3)	0.181 (2)
Li1	0.7361 (8)	0.1345 (5)	0.5690 (6)	0.075 (3)
Li2	−0.1961 (2)	0.23267 (12)	0.23852 (15)	0.126 (8)
OW1	−0.2184 (2)	0.25436 (12)	0.31769 (15)	0.161 (4)
H1W1	−0.1828	0.2471	0.3480	0.242*
H1W2	−0.2687	0.2738	0.3293	0.242*
OW2	0.8701 (2)	0.23998 (12)	0.53811 (15)	0.0850 (16)
H2W1	0.8751	0.2451	0.5002	0.127*
H2W2	0.8114	0.2362	0.5473	0.127*
OW3	0.3922 (2)	0.26573 (12)	0.57769 (15)	0.116 (3)
H3W1	0.4496	0.2524	0.5749	0.174*
H3W2	0.3912	0.3067	0.5738	0.174*
OW4	0.8278 (2)	0.09434 (12)	0.53061 (15)	0.0928 (18)
H4W1	0.8203	0.0539	0.5245	0.139*
H4W2	0.8642	0.1098	0.5035	0.139*
OW5	0.6508 (2)	0.06867 (12)	0.56974 (15)	0.141 (4)
H5W1	0.5936	0.0610	0.5588	0.212*
H5W2	0.6885	0.0442	0.5501	0.212*
OW6	0.3103 (2)	0.47370 (12)	0.16651 (15)	0.175 (5)
H6W1	0.3015	0.5142	0.1615	0.263*
H6W2	0.2568	0.4556	0.1732	0.263*
OW7	0.2014 (16)	−0.2705 (10)	0.4101 (8)	0.145 (6)*	0.50
OW8A	0.5223 (10)	−0.0766 (6)	0.3888 (5)	0.111 (4)*	0.60
OW8B	0.5129 (17)	−0.0612 (11)	0.3174 (9)	0.126 (7)*	0.40
OW9	0.315 (2)	0.2603 (14)	0.0180 (11)	0.186 (10)*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0350 (3)	0.0278 (3)	0.1032 (6)	−0.0020 (3)	−0.0036 (4)	−0.0003 (3)
NX	0.042 (2)	0.034 (2)	0.102 (4)	0.0056 (18)	−0.007 (2)	−0.006 (2)
O1X1	0.089 (6)	0.038 (3)	0.086 (5)	0.011 (4)	−0.014 (4)	0.004 (3)
O2X1	0.055 (4)	0.056 (4)	0.095 (5)	0.012 (3)	−0.002 (4)	−0.016 (3)
O1X2	0.037 (6)	0.090 (9)	0.166 (14)	−0.029 (6)	−0.003 (7)	0.040 (10)
O2X2	0.022 (5)	0.097 (10)	0.142 (12)	−0.007 (5)	−0.002 (6)	0.009 (9)
C1	0.032 (2)	0.030 (2)	0.107 (4)	−0.0035 (18)	0.002 (3)	0.001 (2)
C2	0.039 (3)	0.033 (2)	0.115 (5)	−0.002 (2)	0.008 (3)	−0.006 (3)
C3	0.038 (3)	0.032 (2)	0.106 (4)	−0.0023 (19)	0.001 (3)	0.002 (3)
C4	0.040 (3)	0.036 (2)	0.097 (4)	−0.001 (2)	−0.004 (3)	0.000 (3)
C5	0.033 (2)	0.041 (2)	0.094 (4)	−0.0020 (19)	−0.002 (3)	0.002 (3)
C6	0.037 (3)	0.041 (3)	0.097 (4)	−0.002 (2)	−0.004 (3)	−0.005 (3)
C7	0.044 (3)	0.040 (3)	0.108 (5)	−0.007 (2)	−0.001 (3)	−0.007 (3)
C8	0.037 (3)	0.037 (3)	0.116 (5)	−0.006 (2)	0.001 (3)	−0.004 (3)
C9	0.041 (3)	0.033 (2)	0.111 (5)	−0.005 (2)	0.008 (3)	0.001 (3)
C10	0.038 (3)	0.024 (2)	0.131 (6)	−0.0046 (19)	0.004 (3)	−0.010 (3)
C11	0.039 (3)	0.029 (2)	0.106 (5)	−0.007 (2)	0.004 (3)	0.002 (2)
C12	0.040 (3)	0.031 (2)	0.135 (6)	0.000 (2)	0.003 (3)	−0.007 (3)
C13	0.038 (3)	0.027 (2)	0.123 (5)	−0.002 (2)	0.008 (3)	−0.005 (3)
C14	0.035 (3)	0.028 (2)	0.120 (5)	−0.0029 (19)	0.000 (3)	−0.009 (3)
C15	0.032 (2)	0.031 (2)	0.120 (5)	−0.0059 (19)	−0.002 (3)	−0.003 (3)
C16	0.039 (3)	0.026 (2)	0.103 (4)	−0.0039 (18)	0.001 (3)	0.000 (2)
C17	0.037 (3)	0.031 (2)	0.103 (5)	−0.0043 (19)	−0.002 (3)	−0.001 (2)
C18	0.039 (3)	0.024 (2)	0.111 (5)	−0.0003 (18)	−0.005 (3)	0.001 (2)
C19	0.036 (2)	0.026 (2)	0.105 (4)	−0.0018 (18)	0.007 (3)	0.006 (2)
C20	0.045 (3)	0.044 (3)	0.087 (4)	−0.005 (2)	0.000 (3)	0.001 (3)
N21	0.041 (2)	0.0310 (19)	0.097 (3)	−0.0076 (17)	−0.005 (2)	0.004 (2)
N22	0.035 (2)	0.0264 (18)	0.101 (4)	−0.0006 (16)	−0.001 (2)	0.0037 (19)
N23	0.038 (2)	0.0271 (18)	0.112 (4)	−0.0081 (17)	−0.001 (2)	−0.007 (2)
N24	0.037 (2)	0.035 (2)	0.096 (4)	−0.0024 (17)	0.000 (2)	0.006 (2)
C25	0.049 (3)	0.041 (3)	0.130 (6)	−0.002 (2)	0.013 (4)	−0.010 (3)
C26	0.045 (3)	0.039 (3)	0.111 (5)	0.007 (2)	−0.002 (3)	0.004 (3)
C27	0.047 (4)	0.046 (3)	0.165 (8)	0.003 (3)	0.001 (4)	0.015 (4)
O28	0.054 (3)	0.089 (5)	0.433 (19)	−0.019 (3)	−0.055 (7)	0.119 (8)
N29	0.055 (3)	0.062 (4)	0.166 (7)	0.019 (3)	−0.009 (4)	0.020 (4)
C30	0.063 (4)	0.053 (3)	0.107 (5)	−0.021 (3)	0.008 (4)	−0.010 (3)
C31	0.043 (3)	0.049 (3)	0.117 (6)	−0.013 (3)	0.000 (3)	0.001 (3)
C32	0.038 (3)	0.056 (3)	0.102 (5)	0.000 (2)	0.000 (3)	−0.016 (3)
O33	0.050 (2)	0.046 (2)	0.126 (4)	−0.0091 (18)	0.003 (3)	−0.006 (2)
N34	0.061 (3)	0.044 (3)	0.119 (5)	−0.004 (2)	0.008 (3)	−0.009 (3)
C35	0.033 (3)	0.065 (4)	0.104 (5)	−0.007 (2)	−0.003 (3)	−0.008 (3)
C36	0.048 (3)	0.056 (3)	0.138 (7)	−0.020 (3)	−0.012 (4)	0.002 (4)
C37	0.064 (4)	0.066 (4)	0.106 (6)	−0.025 (3)	−0.001 (4)	−0.009 (4)
C38	0.059 (7)	0.50 (4)	0.105 (9)	0.026 (13)	0.002 (7)	0.012 (15)
O39	0.060 (4)	0.175 (9)	0.170 (7)	−0.026 (5)	−0.016 (4)	0.034 (7)
N40	0.30 (3)	0.167 (14)	0.181 (13)	0.111 (17)	0.011 (14)	0.031 (11)
C41	0.038 (3)	0.036 (2)	0.117 (5)	−0.007 (2)	−0.002 (3)	0.004 (3)
C42	0.040 (3)	0.042 (3)	0.138 (6)	0.001 (2)	−0.010 (4)	−0.002 (3)
C43	0.046 (4)	0.103 (6)	0.132 (7)	0.016 (4)	−0.009 (5)	0.017 (5)
O44	0.063 (4)	0.164 (8)	0.241 (11)	−0.025 (5)	−0.029 (5)	0.119 (8)
N45	0.121 (7)	0.079 (5)	0.131 (6)	0.047 (5)	−0.030 (6)	−0.011 (4)
C46	0.052 (4)	0.057 (4)	0.129 (7)	−0.007 (3)	0.011 (4)	−0.012 (4)
C47	0.043 (3)	0.032 (2)	0.150 (7)	−0.002 (2)	0.008 (4)	−0.014 (3)
C48	0.041 (3)	0.041 (3)	0.143 (6)	0.001 (2)	−0.010 (4)	−0.010 (3)
C49	0.043 (3)	0.037 (3)	0.203 (9)	0.000 (2)	−0.006 (5)	−0.024 (4)
C50	0.053 (4)	0.052 (4)	0.233 (14)	−0.008 (3)	0.008 (7)	−0.006 (6)
O51	0.091 (5)	0.075 (4)	0.227 (9)	−0.031 (4)	0.018 (6)	−0.012 (5)
N52	0.104 (7)	0.081 (5)	0.173 (9)	−0.020 (5)	0.030 (7)	−0.006 (5)
C53	0.033 (3)	0.037 (3)	0.140 (6)	−0.008 (2)	0.002 (3)	−0.006 (3)
C54	0.042 (3)	0.037 (2)	0.116 (5)	−0.003 (2)	−0.004 (3)	0.013 (3)
C55	0.041 (3)	0.026 (2)	0.105 (4)	0.0004 (18)	−0.003 (3)	0.003 (2)
C56	0.052 (3)	0.025 (2)	0.115 (5)	−0.008 (2)	−0.018 (3)	0.008 (3)
C57	0.055 (3)	0.028 (2)	0.115 (5)	−0.006 (2)	−0.014 (3)	0.006 (3)
O58	0.054 (3)	0.059 (3)	0.117 (4)	−0.011 (2)	−0.007 (3)	0.003 (2)
N59	0.059 (3)	0.034 (2)	0.123 (5)	0.008 (2)	−0.006 (3)	−0.003 (3)
C60	0.047 (3)	0.030 (2)	0.107 (5)	0.004 (2)	−0.004 (3)	0.002 (2)
C61	0.041 (3)	0.029 (2)	0.114 (5)	0.005 (2)	0.008 (3)	−0.003 (3)
O62	0.043 (2)	0.0408 (19)	0.102 (3)	0.0055 (16)	−0.005 (2)	0.0001 (19)
N63	0.046 (3)	0.036 (2)	0.136 (5)	0.013 (2)	−0.002 (3)	0.002 (3)
CP1	0.085 (5)	0.043 (3)	0.102 (5)	0.000 (3)	−0.008 (4)	−0.002 (3)
CP2	0.061 (4)	0.046 (3)	0.106 (5)	−0.015 (3)	−0.003 (4)	0.002 (3)
CP3	0.089 (6)	0.056 (4)	0.111 (6)	−0.016 (4)	−0.008 (5)	0.001 (4)
P1	0.0564 (9)	0.0368 (7)	0.1215 (15)	−0.0038 (6)	−0.0085 (10)	−0.0013 (8)
OP4	0.061 (3)	0.046 (2)	0.125 (4)	−0.007 (2)	−0.021 (3)	−0.002 (2)
OP5	0.063 (3)	0.049 (2)	0.159 (5)	−0.007 (2)	0.003 (3)	−0.009 (3)
OP2	0.051 (2)	0.0254 (16)	0.111 (3)	−0.0050 (15)	−0.021 (2)	0.0002 (17)
OP3	0.070 (3)	0.0361 (19)	0.105 (3)	−0.0008 (19)	−0.003 (3)	0.002 (2)
CR1	0.042 (3)	0.028 (2)	0.112 (5)	0.001 (2)	−0.021 (3)	0.000 (2)
CR2	0.050 (3)	0.025 (2)	0.113 (5)	−0.002 (2)	−0.017 (3)	0.002 (3)
CR3	0.046 (3)	0.026 (2)	0.114 (5)	−0.002 (2)	−0.020 (3)	−0.004 (3)
CR4	0.037 (3)	0.038 (3)	0.117 (5)	0.000 (2)	−0.012 (3)	−0.006 (3)
CR5	0.037 (3)	0.061 (4)	0.151 (7)	0.004 (3)	−0.010 (4)	−0.012 (4)
OR6	0.039 (2)	0.0379 (18)	0.122 (4)	−0.0033 (15)	−0.011 (2)	−0.009 (2)
OR7	0.053 (2)	0.0281 (16)	0.117 (3)	0.0069 (16)	−0.016 (2)	0.0044 (18)
OR8	0.055 (3)	0.082 (4)	0.159 (6)	0.008 (3)	0.002 (3)	−0.013 (4)
NB1	0.038 (2)	0.039 (2)	0.105 (4)	−0.0043 (18)	−0.015 (3)	−0.006 (2)
CB2	0.041 (3)	0.029 (2)	0.119 (5)	0.0004 (19)	−0.010 (3)	0.005 (3)
NB3	0.039 (2)	0.0285 (19)	0.109 (4)	−0.0077 (17)	−0.001 (2)	−0.003 (2)
CB4	0.047 (3)	0.026 (2)	0.108 (4)	−0.002 (2)	−0.006 (3)	0.001 (2)
CB5	0.050 (3)	0.033 (2)	0.103 (4)	−0.003 (2)	0.003 (3)	0.000 (2)
CB6	0.053 (3)	0.034 (2)	0.109 (5)	−0.006 (2)	−0.002 (3)	0.004 (3)
CB7	0.047 (3)	0.033 (2)	0.104 (5)	0.000 (2)	−0.008 (3)	−0.001 (3)
CB8	0.054 (3)	0.028 (2)	0.102 (5)	−0.005 (2)	−0.010 (3)	0.000 (2)
CB9	0.036 (3)	0.029 (2)	0.113 (4)	−0.004 (2)	−0.006 (3)	0.002 (2)
CB10	0.047 (3)	0.063 (4)	0.113 (5)	−0.006 (3)	−0.001 (4)	0.013 (4)
CB11	0.065 (5)	0.069 (4)	0.104 (5)	−0.008 (3)	−0.003 (4)	0.014 (4)
Cl1	0.0704 (11)	0.0564 (9)	0.1336 (17)	0.0086 (8)	−0.0075 (11)	0.0169 (9)
Cl2	0.120 (3)	0.0781 (17)	0.346 (7)	0.0040 (17)	0.032 (4)	0.018 (3)
Li1	0.052 (6)	0.048 (5)	0.124 (9)	0.003 (4)	−0.011 (6)	0.008 (6)
Li2	0.074 (9)	0.051 (7)	0.25 (2)	−0.012 (6)	−0.002 (13)	−0.005 (10)
OW1	0.181 (10)	0.079 (4)	0.223 (10)	0.054 (6)	0.015 (9)	0.028 (6)
OW2	0.055 (3)	0.051 (2)	0.149 (5)	−0.012 (2)	0.001 (3)	−0.006 (3)
OW3	0.073 (4)	0.056 (3)	0.219 (8)	0.016 (3)	−0.035 (5)	−0.033 (4)
OW4	0.099 (4)	0.057 (3)	0.123 (4)	0.020 (3)	0.017 (4)	0.009 (3)
OW5	0.129 (7)	0.166 (8)	0.129 (6)	−0.079 (7)	−0.038 (5)	0.034 (6)
OW6	0.185 (12)	0.112 (6)	0.229 (11)	−0.058 (8)	−0.034 (10)	0.050 (7)

Geometric parameters (Å, º)

Co—N21	1.873 (5)	C46—H46C	0.9800
Co—N24	1.894 (5)	C47—H47A	0.9800
Co—N22	1.920 (4)	C47—H47B	0.9800
Co—N23	1.919 (5)	C47—H47C	0.9800
Co—NX	1.942 (6)	C48—C49	1.531 (10)
Co—NB3	1.992 (6)	C48—H48A	0.9900
NX—O2X1	1.220 (9)	C48—H48B	0.9900
NX—O1X1	1.217 (9)	C49—C50	1.538 (12)
NX—O2X2	1.230 (13)	C49—H49A	0.9900
NX—O1X2	1.324 (15)	C49—H49B	0.9900
O1X1—O2X2	1.068 (17)	C50—N52	1.248 (18)
O2X1—O1X2	1.363 (16)	C50—O51	1.290 (17)
O2X1—O2X2	1.730 (15)	N52—H52A	0.8800
C1—N21	1.525 (7)	N52—H52B	0.8800
C1—C20	1.532 (10)	C53—H53A	0.9800
C1—C19	1.559 (8)	C53—H53B	0.9800
C1—C2	1.569 (7)	C53—H53C	0.9800
C2—C25	1.524 (10)	C54—H54A	0.9800
C2—C26	1.533 (11)	C54—H54B	0.9800
C2—C3	1.590 (7)	C54—H54C	0.9800
C3—C4	1.517 (8)	C55—C56	1.543 (10)
C3—C30	1.515 (12)	C55—H55A	0.9900
C3—H3	1.0000	C55—H55B	0.9900
C4—N21	1.319 (7)	C56—C57	1.505 (9)
C4—C5	1.431 (8)	C56—H56A	0.9900
C5—C6	1.382 (8)	C56—H56B	0.9900
C5—C35	1.508 (8)	C57—O58	1.239 (9)
C6—N22	1.393 (7)	C57—N59	1.350 (11)
C6—C7	1.543 (8)	N59—CP1	1.448 (10)
C7—C36	1.530 (9)	N59—H59	0.8800
C7—C37	1.562 (13)	C60—C61	1.542 (10)
C7—C8	1.558 (9)	C60—H60A	0.9900
C8—C9	1.508 (7)	C60—H60B	0.9900
C8—C41	1.537 (11)	C61—O62	1.210 (9)
C8—H8	1.0000	C61—N63	1.371 (7)
C9—N22	1.342 (7)	O62—Li1^i	1.881 (16)
C9—C10	1.376 (9)	N63—H63A	0.8800
C10—C11	1.400 (7)	N63—H63B	0.8800
C10—H10	0.9500	CP1—CP2	1.533 (11)
C11—N23	1.347 (7)	CP1—HP1A	0.9900
C11—C12	1.510 (9)	CP1—HP1B	0.9900
C12—C47	1.512 (8)	CP2—OP3	1.426 (9)
C12—C46	1.554 (14)	CP2—CP3	1.512 (11)
C12—C13	1.568 (8)	CP2—HP2	1.0000
C13—C14	1.506 (8)	CP3—HP3A	0.9800
C13—C48	1.525 (12)	CP3—HP3B	0.9800
C13—H13	1.0000	CP3—HP3C	0.9800
C14—N23	1.396 (7)	P1—OP4	1.451 (6)
C14—C15	1.395 (7)	P1—OP5	1.495 (7)
C15—C16	1.424 (8)	P1—OP3	1.576 (4)
C15—C53	1.511 (7)	P1—OP2	1.608 (6)
C16—N24	1.311 (7)	P1—Li1	3.076 (12)
C16—C17	1.563 (7)	OP4—Li1	1.943 (12)
C17—C54	1.545 (10)	OP2—CR3	1.434 (6)
C17—C18	1.548 (8)	CR1—OR6	1.401 (9)
C17—C55	1.554 (8)	CR1—NB1	1.449 (8)
C18—C19	1.529 (7)	CR1—CR2	1.526 (8)
C18—C60	1.542 (7)	CR1—HR1	1.0000
C18—H18	1.0000	CR2—OR7	1.409 (7)
C19—N24	1.476 (7)	CR2—CR3	1.511 (8)
C19—H19	1.0000	CR2—HR2	1.0000
C20—H20A	0.9800	CR3—CR4	1.497 (12)
C20—H20B	0.9800	CR3—HR3	1.0000
C20—H20C	0.9800	CR4—OR6	1.447 (7)
C25—H25A	0.9800	CR4—CR5	1.516 (8)
C25—H25B	0.9800	CR4—HR4	1.0000
C25—H25C	0.9800	CR5—OR8	1.452 (12)
C26—C27	1.500 (9)	CR5—HR5A	0.9900
C26—H26A	0.9900	CR5—HR5B	0.9900
C26—H26B	0.9900	OR7—HR7	0.8535
C27—O28	1.235 (10)	OR8—HR8	0.8252
C27—N29	1.309 (10)	NB1—CB2	1.348 (9)
N29—H29A	0.8800	NB1—CB8	1.391 (8)
N29—H29B	0.8800	CB2—NB3	1.372 (8)
C30—C31	1.505 (8)	CB2—HB2	0.9500
C30—H30A	0.9900	NB3—CB9	1.416 (8)
C30—H30B	0.9900	CB4—CB9	1.367 (8)
C31—C32	1.474 (12)	CB4—CB5	1.418 (10)
C31—H31A	0.9900	CB4—HB4	0.9500
C31—H31B	0.9900	CB5—CB6	1.401 (10)
C32—N34	1.293 (10)	CB5—CB10	1.504 (9)
C32—O33	1.310 (9)	CB6—CB7	1.397 (9)
N34—H34A	0.8800	CB6—CB11	1.507 (11)
N34—H34B	0.8800	CB7—CB8	1.385 (10)
C35—H35A	0.9800	CB7—HB7	0.9500
C35—H35B	0.9800	CB8—CB9	1.411 (9)
C35—H35C	0.9800	CB10—H10A	0.9800
C36—H36A	0.9800	CB10—H10B	0.9800
C36—H36B	0.9800	CB10—H10C	0.9800
C36—H36C	0.9800	CB11—H11A	0.9800
C37—C38	1.36 (2)	CB11—H11B	0.9800
C37—H37A	0.9900	CB11—H11C	0.9800
C37—H37B	0.9900	Li1—O62^ii	1.881 (16)
C38—O39	1.29 (2)	Li1—OW4	1.922 (14)
C38—N40	1.49 (4)	Li1—OW5	1.987 (12)
N40—H40A	0.8800	Li1—H5W2	2.2225
N40—H40B	0.8800	OW1—H1W1	0.9351
C41—C42	1.517 (9)	OW1—H1W2	0.9338
C41—H41A	0.9900	OW2—H2W1	0.9354
C41—H41B	0.9900	OW2—H2W2	0.9353
C42—C43	1.504 (13)	OW3—H3W1	0.9357
C42—H42A	0.9900	OW3—H3W2	0.9351
C42—H42B	0.9900	OW4—H4W1	0.9354
C43—N45	1.279 (13)	OW4—H4W2	0.9351
C43—O44	1.297 (13)	OW5—H5W1	0.9356
N45—H45A	0.8800	OW5—H5W2	0.9353
N45—H45B	0.8800	OW6—H6W1	0.9356
C46—H46A	0.9800	OW6—H6W2	0.9342
C46—H46B	0.9800	OW8A—OW8B	1.78 (3)
N21—Co—N24	82.7 (2)	H42A—C42—H42B	107.8
N21—Co—N22	90.05 (19)	N45—C43—O44	124.1 (10)
N24—Co—N22	171.6 (2)	N45—C43—C42	116.2 (9)
N21—Co—N23	173.96 (19)	O44—C43—C42	118.6 (9)
N24—Co—N23	91.4 (2)	C43—N45—H45A	119.9
N22—Co—N23	95.92 (19)	C43—N45—H45B	120.1
N21—Co—NX	92.0 (2)	H45A—N45—H45B	120.0
N24—Co—NX	88.0 (2)	C12—C46—H46A	109.5
N22—Co—NX	88.1 (2)	C12—C46—H46B	109.5
N23—Co—NX	89.1 (2)	H46A—C46—H46B	109.5
N21—Co—NB3	91.0 (2)	C12—C46—H46C	109.5
N24—Co—NB3	94.9 (2)	H46A—C46—H46C	109.5
N22—Co—NB3	89.4 (2)	H46B—C46—H46C	109.5
N23—Co—NB3	88.2 (2)	C12—C47—H47A	109.4
NX—Co—NB3	176.1 (2)	C12—C47—H47B	109.5
O2X1—NX—O1X1	122.4 (8)	H47A—C47—H47B	109.5
O2X1—NX—O2X2	89.9 (10)	C12—C47—H47C	109.5
O1X1—NX—O2X2	51.8 (9)	H47A—C47—H47C	109.5
O2X1—NX—O1X2	64.7 (10)	H47B—C47—H47C	109.5
O1X1—NX—O1X2	90.3 (9)	C13—C48—C49	114.2 (8)
O2X2—NX—O1X2	113.0 (11)	C13—C48—H48A	108.7
O2X1—NX—Co	115.4 (5)	C49—C48—H48A	108.7
O1X1—NX—Co	121.7 (6)	C13—C48—H48B	108.7
O2X2—NX—Co	125.6 (9)	C49—C48—H48B	108.7
O1X2—NX—Co	121.3 (8)	H48A—C48—H48B	107.6
O2X2—O1X1—NX	64.7 (8)	C48—C49—C50	110.5 (6)
NX—O2X1—O1X2	61.4 (9)	C48—C49—H49A	109.6
NX—O2X1—O2X2	45.3 (7)	C50—C49—H49A	109.6
O1X2—O2X1—O2X2	86.2 (9)	C48—C49—H49B	109.5
NX—O1X2—O2X1	54.0 (6)	C50—C49—H49B	109.5
O1X1—O2X2—NX	63.5 (8)	H49A—C49—H49B	108.1
O1X1—O2X2—O2X1	96.6 (9)	N52—C50—O51	123.2 (9)
NX—O2X2—O2X1	44.9 (6)	N52—C50—C49	119.3 (12)
N21—C1—C20	113.2 (5)	O51—C50—C49	117.5 (13)
N21—C1—C19	101.0 (5)	C50—N52—H52A	120.0
C20—C1—C19	108.5 (5)	C50—N52—H52B	120.0
N21—C1—C2	101.8 (4)	H52A—N52—H52B	120.0
C20—C1—C2	113.3 (6)	C15—C53—H53A	109.5
C19—C1—C2	118.4 (5)	C15—C53—H53B	109.4
C25—C2—C26	107.9 (5)	H53A—C53—H53B	109.5
C25—C2—C1	115.0 (6)	C15—C53—H53C	109.5
C26—C2—C1	111.2 (5)	H53A—C53—H53C	109.5
C25—C2—C3	113.9 (6)	H53B—C53—H53C	109.5
C26—C2—C3	107.8 (6)	C17—C54—H54A	109.5
C1—C2—C3	100.8 (4)	C17—C54—H54B	109.5
C4—C3—C30	113.8 (5)	H54A—C54—H54B	109.5
C4—C3—C2	100.7 (4)	C17—C54—H54C	109.4
C30—C3—C2	116.1 (6)	H54A—C54—H54C	109.5
C4—C3—H3	108.6	H54B—C54—H54C	109.5
C30—C3—H3	108.6	C56—C55—C17	114.3 (4)
C2—C3—H3	108.6	C56—C55—H55A	108.7
N21—C4—C5	122.5 (6)	C17—C55—H55A	108.7
N21—C4—C3	111.5 (5)	C56—C55—H55B	108.7
C5—C4—C3	125.9 (5)	C17—C55—H55B	108.7
C6—C5—C4	122.2 (5)	H55A—C55—H55B	107.6
C6—C5—C35	120.4 (6)	C57—C56—C55	111.1 (5)
C4—C5—C35	117.4 (5)	C57—C56—H56A	109.4
C5—C6—N22	123.2 (5)	C55—C56—H56A	109.4
C5—C6—C7	128.6 (5)	C57—C56—H56B	109.4
N22—C6—C7	108.2 (5)	C55—C56—H56B	109.4
C36—C7—C37	111.2 (6)	H56A—C56—H56B	108.0
C36—C7—C6	117.6 (6)	O58—C57—N59	121.7 (6)
C37—C7—C6	108.3 (6)	O58—C57—C56	120.6 (8)
C36—C7—C8	111.3 (5)	N59—C57—C56	117.4 (6)
C37—C7—C8	108.6 (6)	C57—N59—CP1	122.5 (7)
C6—C7—C8	98.8 (5)	C57—N59—H59	118.8
C9—C8—C41	112.0 (6)	CP1—N59—H59	118.7
C9—C8—C7	100.9 (5)	C61—C60—C18	111.4 (6)
C41—C8—C7	114.1 (5)	C61—C60—H60A	109.3
C9—C8—H8	109.9	C18—C60—H60A	109.3
C41—C8—H8	109.8	C61—C60—H60B	109.3
C7—C8—H8	109.9	C18—C60—H60B	109.3
N22—C9—C10	127.1 (5)	H60A—C60—H60B	108.0
N22—C9—C8	109.0 (5)	O62—C61—N63	124.9 (7)
C10—C9—C8	123.9 (5)	O62—C61—C60	122.9 (5)
C9—C10—C11	125.4 (5)	N63—C61—C60	112.0 (7)
C9—C10—H10	117.3	C61—O62—Li1^i	129.5 (6)
C11—C10—H10	117.3	C61—N63—H63A	120.0
N23—C11—C10	123.4 (5)	C61—N63—H63B	120.0
N23—C11—C12	112.9 (5)	H63A—N63—H63B	120.0
C10—C11—C12	123.4 (5)	N59—CP1—CP2	115.5 (5)
C11—C12—C47	115.4 (6)	N59—CP1—HP1A	108.4
C11—C12—C46	106.4 (6)	CP2—CP1—HP1A	108.4
C47—C12—C46	109.2 (7)	N59—CP1—HP1B	108.4
C11—C12—C13	99.7 (5)	CP2—CP1—HP1B	108.4
C47—C12—C13	116.9 (6)	HP1A—CP1—HP1B	107.5
C46—C12—C13	108.4 (6)	OP3—CP2—CP3	110.6 (7)
C14—C13—C48	109.7 (6)	OP3—CP2—CP1	106.5 (6)
C14—C13—C12	102.9 (5)	CP3—CP2—CP1	112.3 (6)
C48—C13—C12	114.9 (5)	OP3—CP2—HP2	109.1
C14—C13—H13	109.7	CP3—CP2—HP2	109.1
C48—C13—H13	109.7	CP1—CP2—HP2	109.1
C12—C13—H13	109.7	CP2—CP3—HP3A	109.5
N23—C14—C15	125.1 (5)	CP2—CP3—HP3B	109.5
N23—C14—C13	110.0 (4)	HP3A—CP3—HP3B	109.5
C15—C14—C13	124.7 (5)	CP2—CP3—HP3C	109.5
C14—C15—C16	122.0 (5)	HP3A—CP3—HP3C	109.5
C14—C15—C53	117.7 (5)	HP3B—CP3—HP3C	109.5
C16—C15—C53	120.3 (5)	OP4—P1—OP5	116.2 (4)
N24—C16—C15	124.0 (4)	OP4—P1—OP3	111.8 (3)
N24—C16—C17	109.2 (5)	OP5—P1—OP3	108.0 (3)
C15—C16—C17	126.4 (5)	OP4—P1—OP2	109.2 (3)
C54—C17—C18	111.9 (5)	OP5—P1—OP2	110.2 (3)
C54—C17—C16	106.4 (5)	OP3—P1—OP2	100.3 (3)
C18—C17—C16	101.5 (4)	OP4—P1—Li1	29.2 (3)
C54—C17—C55	109.7 (5)	OP5—P1—Li1	90.7 (4)
C18—C17—C55	109.7 (5)	OP3—P1—Li1	137.5 (3)
C16—C17—C55	117.4 (5)	OP2—P1—Li1	108.7 (3)
C19—C18—C60	117.3 (5)	P1—OP4—Li1	129.4 (5)
C19—C18—C17	102.6 (5)	CR3—OP2—P1	117.9 (4)
C60—C18—C17	113.1 (5)	CP2—OP3—P1	124.7 (5)
C19—C18—H18	107.8	OR6—CR1—NB1	108.8 (6)
C60—C18—H18	107.8	OR6—CR1—CR2	106.4 (5)
C17—C18—H18	107.8	NB1—CR1—CR2	112.1 (5)
N24—C19—C18	102.9 (4)	OR6—CR1—HR1	109.8
N24—C19—C1	105.9 (4)	NB1—CR1—HR1	109.9
C18—C19—C1	121.0 (6)	CR2—CR1—HR1	109.8
N24—C19—H19	108.8	OR7—CR2—CR3	112.2 (5)
C18—C19—H19	108.8	OR7—CR2—CR1	109.3 (6)
C1—C19—H19	108.8	CR3—CR2—CR1	100.5 (5)
C1—C20—H20A	109.5	OR7—CR2—HR2	111.5
C1—C20—H20B	109.5	CR3—CR2—HR2	111.5
H20A—C20—H20B	109.5	CR1—CR2—HR2	111.5
C1—C20—H20C	109.5	OP2—CR3—CR4	111.6 (5)
H20A—C20—H20C	109.5	OP2—CR3—CR2	113.3 (5)
H20B—C20—H20C	109.5	CR4—CR3—CR2	102.7 (6)
C4—N21—C1	111.4 (5)	OP2—CR3—HR3	109.7
C4—N21—Co	131.0 (4)	CR4—CR3—HR3	109.7
C1—N21—Co	117.5 (3)	CR2—CR3—HR3	109.7
C9—N22—C6	110.6 (5)	OR6—CR4—CR3	104.2 (5)
C9—N22—Co	122.3 (4)	OR6—CR4—CR5	108.9 (5)
C6—N22—Co	125.9 (4)	CR3—CR4—CR5	113.7 (7)
C11—N23—C14	108.8 (5)	OR6—CR4—HR4	109.9
C11—N23—Co	124.8 (4)	CR3—CR4—HR4	109.9
C14—N23—Co	126.4 (4)	CR5—CR4—HR4	109.9
C16—N24—C19	112.7 (4)	OR8—CR5—CR4	111.5 (7)
C16—N24—Co	131.0 (4)	OR8—CR5—HR5A	109.3
C19—N24—Co	115.3 (3)	CR4—CR5—HR5A	109.3
C2—C25—H25A	109.5	OR8—CR5—HR5B	109.3
C2—C25—H25B	109.5	CR4—CR5—HR5B	109.3
H25A—C25—H25B	109.5	HR5A—CR5—HR5B	108.0
C2—C25—H25C	109.5	CR1—OR6—CR4	110.3 (5)
H25A—C25—H25C	109.5	CR2—OR7—HR7	116.4
H25B—C25—H25C	109.5	CR5—OR8—HR8	134.2
C27—C26—C2	115.9 (6)	CB2—NB1—CB8	108.5 (5)
C27—C26—H26A	108.3	CB2—NB1—CR1	124.9 (5)
C2—C26—H26A	108.3	CB8—NB1—CR1	125.0 (6)
C27—C26—H26B	108.3	NB1—CB2—NB3	112.2 (6)
C2—C26—H26B	108.3	NB1—CB2—HB2	123.9
H26A—C26—H26B	107.4	NB3—CB2—HB2	123.9
O28—C27—N29	118.7 (7)	CB2—NB3—CB9	104.1 (6)
O28—C27—C26	122.4 (6)	CB2—NB3—Co	121.1 (5)
N29—C27—C26	118.9 (7)	CB9—NB3—Co	134.7 (4)
C27—N29—H29A	120.0	CB9—CB4—CB5	119.0 (6)
C27—N29—H29B	120.0	CB9—CB4—HB4	120.5
H29A—N29—H29B	120.0	CB5—CB4—HB4	120.5
C31—C30—C3	116.4 (7)	CB6—CB5—CB4	121.0 (6)
C31—C30—H30A	108.2	CB6—CB5—CB10	119.0 (6)
C3—C30—H30A	108.2	CB4—CB5—CB10	120.0 (6)
C31—C30—H30B	108.2	CB7—CB6—CB5	119.9 (6)
C3—C30—H30B	108.2	CB7—CB6—CB11	118.7 (7)
H30A—C30—H30B	107.3	CB5—CB6—CB11	121.3 (6)
C32—C31—C30	115.3 (7)	CB8—CB7—CB6	118.0 (6)
C32—C31—H31A	108.5	CB8—CB7—HB7	121.0
C30—C31—H31A	108.5	CB6—CB7—HB7	121.0
C32—C31—H31B	108.4	NB1—CB8—CB7	131.8 (6)
C30—C31—H31B	108.4	NB1—CB8—CB9	105.5 (6)
H31A—C31—H31B	107.5	CB7—CB8—CB9	122.7 (6)
N34—C32—O33	120.0 (7)	CB4—CB9—CB8	119.3 (6)
N34—C32—C31	119.1 (6)	CB4—CB9—NB3	131.1 (6)
O33—C32—C31	120.9 (6)	CB8—CB9—NB3	109.6 (5)
C32—N34—H34A	120.0	CB5—CB10—H10A	109.5
C32—N34—H34B	120.0	CB5—CB10—H10B	109.4
H34A—N34—H34B	120.0	H10A—CB10—H10B	109.5
C5—C35—H35A	109.5	CB5—CB10—H10C	109.5
C5—C35—H35B	109.4	H10A—CB10—H10C	109.5
H35A—C35—H35B	109.5	H10B—CB10—H10C	109.5
C5—C35—H35C	109.5	CB6—CB11—H11A	109.5
H35A—C35—H35C	109.5	CB6—CB11—H11B	109.5
H35B—C35—H35C	109.5	H11A—CB11—H11B	109.5
C7—C36—H36A	109.5	CB6—CB11—H11C	109.4
C7—C36—H36B	109.5	H11A—CB11—H11C	109.5
H36A—C36—H36B	109.5	H11B—CB11—H11C	109.5
C7—C36—H36C	109.4	O62^ii—Li1—OW4	110.2 (6)
H36A—C36—H36C	109.5	O62^ii—Li1—OP4	108.2 (6)
H36B—C36—H36C	109.5	OW4—Li1—OP4	115.4 (8)
C38—C37—C7	125.5 (9)	O62^ii—Li1—OW5	110.3 (7)
C38—C37—H37A	106.8	OW4—Li1—OW5	97.7 (6)
C7—C37—H37A	106.0	OP4—Li1—OW5	114.7 (6)
C38—C37—H37B	105.0	O62^ii—Li1—P1	113.7 (5)
C7—C37—H37B	106.0	OW4—Li1—P1	126.8 (7)
H37A—C37—H37B	106.3	OP4—Li1—P1	21.4 (2)
O39—C38—N40	119.6 (19)	OW5—Li1—P1	94.0 (4)
O39—C38—C37	128 (3)	O62^ii—Li1—H5W2	119.4
N40—C38—C37	112 (2)	OW4—Li1—H5W2	72.8
C38—N40—H40A	119.8	OP4—Li1—H5W2	125.2
C38—N40—H40B	120.2	OW5—Li1—H5W2	24.9
H40A—N40—H40B	120.0	P1—Li1—H5W2	108.2
C42—C41—C8	114.8 (5)	H1W1—OW1—H1W2	109.2
C42—C41—H41A	108.6	H2W1—OW2—H2W2	109.1
C8—C41—H41A	108.6	H3W1—OW3—H3W2	109.2
C42—C41—H41B	108.6	Li1—OW4—H4W1	116.8
C8—C41—H41B	108.6	Li1—OW4—H4W2	127.3
H41A—C41—H41B	107.6	H4W1—OW4—H4W2	109.2
C43—C42—C41	112.7 (6)	Li1—OW5—H5W1	139.3
C43—C42—H42A	109.0	Li1—OW5—H5W2	91.8
C41—C42—H42A	109.1	H5W1—OW5—H5W2	109.1
C43—C42—H42B	109.1	H6W1—OW6—H6W2	109.2
C41—C42—H42B	109.0

Symmetry codes: (i) x−1/2, −y+1/2, −z+1; (ii) x+1/2, −y+1/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N29—H29A···O44^iii	0.88	2.34	3.138 (11)	151
N29—H29B···Cl1	0.88	2.40	3.277 (8)	172
N34—H34B···Cl1^iv	0.88	2.39	3.271 (7)	174
N40—H40B···O2X2	0.88	1.75	2.61 (3)	165
N40—H40B···O2X1	0.88	2.55	3.35 (3)	152
N45—H45B···OW8A	0.88	2.48	3.282 (19)	152
N52—H52A···OW7^v	0.88	2.15	2.89 (2)	141
N52—H52B···Cl2	0.88	2.86	3.692 (14)	158
N59—H59···OW2^i	0.88	2.31	3.114 (7)	152
N63—H63A···OW5^i	0.88	2.25	3.025 (9)	148
N63—H63B···Cl1	0.88	2.33	3.195 (8)	167
OR7—HR7···OW2^i	0.85	1.84	2.698 (5)	180
OR8—HR8···O51	0.83	2.05	2.872 (13)	177
OW1—H1W1···OW3^i	0.94	2.17	3.100 (6)	175
OW1—H1W2···O58^vi	0.93	1.93	2.863 (7)	173
OW2—H2W1···OW3^ii	0.94	1.93	2.847 (7)	165
OW2—H2W2···OP4	0.94	1.94	2.805 (6)	153
OW3—H3W1···OP5	0.94	1.83	2.711 (7)	156
OW3—H3W2···O33^ii	0.94	1.84	2.758 (5)	165
OW4—H4W1···Cl2^vii	0.94	2.17	3.083 (4)	166
OW4—H4W2···O33^viii	0.94	1.95	2.835 (7)	157
OW5—H5W1···O39^ix	0.94	1.79	2.700 (8)	163
OW5—H5W2···Cl2^vii	0.94	2.40	3.297 (5)	162
OW6—H6W1···OR8^v	0.94	1.97	2.886 (7)	165
OW6—H6W1···OR6^v	0.94	2.57	3.131 (5)	119
OW6—H6W2···Cl1	0.93	2.47	3.396 (4)	173

Symmetry codes: (i) x−1/2, −y+1/2, −z+1; (ii) x+1/2, −y+1/2, −z+1; (iii) −x, y+1/2, −z+1/2; (iv) −x, y−1/2, −z+1/2; (v) −x+1, y+1/2, −z+1/2; (vi) x−1, y, z; (vii) −x+3/2, −y, z+1/2; (viii) x+1, y, z; (ix) −x+1/2, −y, z+1/2.

(NO2CblNaCl)

Crystal data

(C62H88CoN14O16P)·(NaCl)·6.7(H2O)	Dx = 1.183 Mg m^−3
Mr = 1554.51	Synchrotron radiation, λ = 0.80000 Å
Orthorhombic, p212121	Cell parameters from three frames with I>20sigma(I) reflections
a = 15.912 (5) Å	θ = not available–not available°
b = 22.180 (8) Å	µ = 0.32 mm^−1
c = 24.725 (4) Å	T = 100 K
V = 8726 (4) Å^3	Prism, red
Z = 4	0.3 × 0.2 × 0.2 mm
F(000) = 3292

Data collection

Area detector MAR345 Image Plate diffractometer	13292 reflections with I > 2σ(I)
Radiation source: Elettra synchrotron - Trieste, Italy	Rint = 0.025
Si111 monochromator	θmax = 29.8°, θmin = 2.1°
60 frames rotaton 3=B0 phi scans	h = −18→18
16313 measured reflections	k = −27→27
15335 independent reflections	l = −27→27

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.121	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.336	Calculated w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.53	(Δ/σ)max = 1.368
15335 reflections	Δρmax = 0.94 e Å^−3
918 parameters	Δρmin = −0.91 e Å^−3
6 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.05 (2)

Special details

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

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co	0.27258 (4)	0.10565 (3)	0.23083 (3)	0.0592 (2)
NX	0.2512 (3)	0.1230 (2)	0.1563 (2)	0.0699 (12)
O1X	0.2054 (4)	0.1635 (3)	0.1404 (3)	0.1080 (19)
O2X	0.2849 (5)	0.0903 (3)	0.1190 (2)	0.1022 (17)
C1	0.1535 (4)	0.1894 (3)	0.2784 (3)	0.0723 (15)
C2	0.0590 (5)	0.2047 (4)	0.2646 (3)	0.091 (2)
C3	0.0196 (4)	0.1410 (4)	0.2635 (3)	0.0872 (19)
H3	−0.0269	0.1409	0.2362	0.105*
C4	0.0924 (4)	0.1041 (4)	0.2410 (3)	0.0778 (16)
C5	0.0812 (4)	0.0464 (4)	0.2152 (3)	0.087 (2)
C6	0.1481 (5)	0.0100 (3)	0.2071 (3)	0.0808 (18)
C7	0.1501 (7)	−0.0545 (4)	0.1806 (6)	0.124 (4)
C8	0.2335 (5)	−0.0787 (3)	0.2049 (4)	0.0880 (19)
H8	0.2610	−0.1064	0.1783	0.106*
C9	0.2834 (4)	−0.0201 (3)	0.2084 (3)	0.0742 (15)
C10	0.3704 (5)	−0.0166 (3)	0.2002 (3)	0.0759 (15)
H10	0.3996	−0.0534	0.1946	0.091*
C11	0.4172 (4)	0.0359 (3)	0.1996 (3)	0.0744 (15)
C12	0.5051 (5)	0.0417 (4)	0.1789 (4)	0.092 (2)
C13	0.5358 (4)	0.0998 (4)	0.2062 (3)	0.0850 (18)
H13	0.5725	0.1228	0.1806	0.102*
C14	0.4525 (4)	0.1325 (3)	0.2132 (3)	0.0717 (14)
C15	0.4448 (4)	0.1932 (3)	0.2241 (3)	0.0676 (13)
C16	0.3653 (4)	0.2207 (3)	0.2381 (3)	0.0656 (13)
C17	0.3465 (5)	0.2880 (3)	0.2454 (3)	0.0750 (16)
C18	0.2582 (5)	0.2838 (3)	0.2752 (3)	0.0795 (17)
H18	0.2672	0.2760	0.3146	0.095*
C19	0.2207 (4)	0.2278 (3)	0.2486 (3)	0.0694 (14)
H19	0.1991	0.2387	0.2119	0.083*
C20	0.1740 (5)	0.1845 (4)	0.3383 (3)	0.0830 (18)
H20A	0.1599	0.1440	0.3512	0.125*
H20B	0.1412	0.2144	0.3585	0.125*
H20C	0.2341	0.1920	0.3439	0.125*
N21	0.1639 (3)	0.1291 (3)	0.2501 (2)	0.0687 (12)
N22	0.2329 (3)	0.0264 (2)	0.2163 (2)	0.0690 (11)
N23	0.3871 (3)	0.0903 (2)	0.2140 (2)	0.0648 (11)
N24	0.2963 (3)	0.1872 (2)	0.24249 (19)	0.0620 (10)
C25	0.0178 (6)	0.2489 (5)	0.3079 (4)	0.112 (3)
H25A	−0.0434	0.2492	0.3033	0.168*
H25B	0.0397	0.2898	0.3026	0.168*
H25C	0.0316	0.2351	0.3445	0.168*
C26	0.0497 (5)	0.2323 (5)	0.2072 (3)	0.091 (2)
H26A	0.0802	0.2712	0.2064	0.110*
H26B	0.0776	0.2051	0.1810	0.110*
C27	−0.0393 (6)	0.2433 (5)	0.1880 (4)	0.102 (3)
O28	−0.0978 (7)	0.2099 (7)	0.1928 (9)	0.279 (12)
N29	−0.0584 (6)	0.2985 (5)	0.1767 (5)	0.133 (4)
H29A	−0.1114	0.3091	0.1731	0.160*
H29B	−0.0184	0.3256	0.1726	0.160*
C30	−0.0133 (4)	0.1105 (6)	0.3166 (4)	0.108 (3)
H30A	0.0234	0.1214	0.3474	0.130*
H30B	−0.0127	0.0661	0.3126	0.130*
C31	−0.1063 (5)	0.1330 (9)	0.3277 (5)	0.160 (7)
H31A	−0.1442	0.1221	0.2975	0.192*
H31B	−0.1080	0.1772	0.3331	0.192*
C32	−0.1322 (6)	0.0968 (9)	0.3838 (6)	0.139 (5)
O33	−0.1261 (8)	0.1304 (8)	0.4256 (7)	0.204 (6)
N34	−0.1619 (12)	0.0450 (7)	0.3828 (9)	0.197 (8)
H34A	−0.1811	0.0285	0.4127	0.236*
H34B	−0.1637	0.0249	0.3522	0.236*
C35	−0.0097 (6)	0.0329 (6)	0.1986 (5)	0.124 (4)
H35A	−0.0104	0.0164	0.1618	0.186*
H35B	−0.0426	0.0702	0.1996	0.186*
H35C	−0.0341	0.0035	0.2236	0.186*
C36	0.0747 (7)	−0.0971 (5)	0.1994 (9)	0.164 (7)
H36A	0.0752	−0.1007	0.2389	0.246*
H36B	0.0816	−0.1371	0.1832	0.246*
H36C	0.0212	−0.0796	0.1877	0.246*
C37	0.1573 (15)	−0.0482 (6)	0.1219 (8)	0.210 (11)
H3AI	0.2160	−0.0346	0.1162	0.252*	0.70
H3BI	0.1555	−0.0902	0.1084	0.252*	0.70
C38I	0.1088 (11)	−0.0140 (7)	0.0818 (6)	0.108 (4)*	0.70
O39I	0.0449 (8)	−0.0442 (5)	0.0598 (5)	0.120 (3)*	0.70
N40I	0.1208 (9)	0.0443 (6)	0.0693 (5)	0.111 (3)*	0.70
H4AI	0.0865	0.0625	0.0466	0.133*	0.70
H4BI	0.1629	0.0643	0.0837	0.133*	0.70
C38J	0.1307 (10)	−0.1110 (7)	0.1052 (6)	0.052 (3)*	0.30
O39J	0.0600 (13)	−0.1382 (8)	0.0977 (7)	0.087 (4)*	0.30
N40J	0.2027 (11)	−0.1345 (7)	0.0935 (6)	0.064 (3)*	0.30
H4AJ	0.2053	−0.1710	0.0797	0.076*	0.30
H4BJ	0.2492	−0.1140	0.0994	0.076*	0.30
C41	0.2273 (5)	−0.1099 (3)	0.2599 (4)	0.091 (2)
H41A	0.1958	−0.0835	0.2850	0.110*
H41B	0.1950	−0.1478	0.2557	0.110*
C42	0.3116 (5)	−0.1242 (3)	0.2842 (4)	0.091 (2)
H42A	0.3432	−0.0863	0.2895	0.110*
H42B	0.3437	−0.1497	0.2587	0.110*
C43	0.3044 (7)	−0.1578 (5)	0.3398 (5)	0.111 (3)
O44	0.2436 (6)	−0.1910 (5)	0.3489 (4)	0.158 (4)
N45	0.3656 (7)	−0.1520 (6)	0.3715 (5)	0.142 (4)
H45A	0.3667	−0.1722	0.4022	0.170*
H45B	0.4073	−0.1277	0.3631	0.170*
C46	0.5016 (6)	0.0474 (4)	0.1181 (4)	0.097 (2)
H46A	0.4716	0.0128	0.1029	0.146*
H46B	0.5589	0.0486	0.1035	0.146*
H46C	0.4721	0.0847	0.1083	0.146*
C47	0.5582 (6)	−0.0154 (4)	0.1908 (7)	0.133 (4)
H47A	0.5546	−0.0252	0.2294	0.200*
H47B	0.6169	−0.0079	0.1810	0.200*
H47C	0.5365	−0.0493	0.1695	0.200*
C48	0.5788 (5)	0.0949 (5)	0.2612 (4)	0.105 (3)
H48A	0.5416	0.0694	0.2837	0.126*
H48B	0.5767	0.1358	0.2772	0.126*
C49	0.6763 (9)	0.0697 (10)	0.2720 (9)	0.242 (15)
H49A	0.6960	0.0790	0.3091	0.291*
H49B	0.6811	0.0258	0.2654	0.291*
C50	0.7228 (12)	0.1062 (9)	0.2297 (8)	0.76 (8)
O51	0.7513 (9)	0.0742 (6)	0.1924 (6)	0.189 (5)
N52	0.7286 (6)	0.1626 (7)	0.2384 (8)	0.198 (8)
H52A	0.7567	0.1857	0.2157	0.238*
H52B	0.7046	0.1786	0.2671	0.238*
C53	0.5216 (5)	0.2339 (4)	0.2188 (4)	0.091 (2)
H53A	0.5382	0.2365	0.1807	0.136*
H53B	0.5681	0.2170	0.2400	0.136*
H53C	0.5079	0.2742	0.2323	0.136*
C54	0.3430 (8)	0.3163 (4)	0.1884 (3)	0.104 (3)
H54A	0.3541	0.3597	0.1910	0.156*
H54B	0.2872	0.3098	0.1727	0.156*
H54C	0.3856	0.2974	0.1652	0.156*
C55	0.4115 (5)	0.3231 (3)	0.2795 (3)	0.0785 (17)
H55A	0.4643	0.3260	0.2585	0.094*
H55B	0.3902	0.3647	0.2847	0.094*
C56	0.4319 (5)	0.2973 (3)	0.3341 (3)	0.0849 (19)
H56A	0.4416	0.2534	0.3308	0.102*
H56B	0.3840	0.3038	0.3589	0.102*
C57	0.5114 (7)	0.3280 (4)	0.3572 (4)	0.097 (3)
O58	0.5787 (4)	0.3285 (3)	0.3354 (3)	0.0942 (15)
N59	0.4974 (5)	0.3569 (4)	0.4053 (3)	0.099 (2)
H59	0.4465	0.3576	0.4191	0.118*
C60	0.2011 (6)	0.3388 (3)	0.2680 (5)	0.102 (3)
H60A	0.2061	0.3538	0.2304	0.122*
H60B	0.1420	0.3267	0.2740	0.122*
C61	0.2243 (5)	0.3896 (4)	0.3075 (4)	0.099 (2)
O62	0.2501 (7)	0.3792 (4)	0.3508 (4)	0.154 (4)
N63	0.2119 (4)	0.4435 (4)	0.2885 (5)	0.113 (3)
H63A	0.2230	0.4752	0.3086	0.135*
H63B	0.1924	0.4482	0.2555	0.135*
CP1	0.5665 (6)	0.3870 (4)	0.4342 (4)	0.103 (3)
HP1A	0.5442	0.4230	0.4530	0.124*
HP1B	0.6087	0.4009	0.4076	0.124*
CP2	0.6090 (6)	0.3465 (5)	0.4750 (4)	0.102 (3)
HP2	0.6352	0.3110	0.4567	0.122*
CP3	0.6734 (6)	0.3809 (5)	0.5067 (4)	0.101 (2)
HP3A	0.6451	0.4086	0.5316	0.151*
HP3B	0.7090	0.4040	0.4818	0.151*
HP3C	0.7083	0.3527	0.5273	0.151*
P1	0.53119 (17)	0.25936 (14)	0.52831 (11)	0.1064 (8)
OP2	0.5082 (4)	0.2321 (3)	0.4688 (3)	0.0990 (17)
OP3	0.5423 (4)	0.3266 (3)	0.5130 (2)	0.0983 (17)
OP4	0.6079 (5)	0.2324 (4)	0.5477 (3)	0.122 (2)
OP5	0.4577 (6)	0.2563 (5)	0.5659 (4)	0.142 (3)
CR1	0.4420 (4)	0.0852 (3)	0.4205 (3)	0.0754 (15)
HR1	0.4485	0.0522	0.4477	0.091*
CR2	0.4179 (4)	0.1442 (3)	0.4479 (3)	0.0728 (15)
HR2	0.3830	0.1369	0.4809	0.087*
CR3	0.5074 (5)	0.1680 (4)	0.4631 (3)	0.089 (2)
HR3	0.5294	0.1478	0.4963	0.106*
CR4	0.5584 (4)	0.1519 (4)	0.4146 (4)	0.090 (2)
HR4	0.5559	0.1849	0.3871	0.108*
CR5	0.6510 (7)	0.1347 (9)	0.4267 (7)	0.163 (7)
HR5A	0.6768	0.1204	0.3926	0.196*
HR5B	0.6812	0.1719	0.4375	0.196*
OR6	0.5200 (3)	0.0960 (3)	0.3927 (2)	0.0878 (14)
OR7	0.3776 (3)	0.1827 (2)	0.4121 (2)	0.0741 (10)
HR7	0.3434	0.2045	0.4290	0.111*
OR8	0.6641 (6)	0.0955 (6)	0.4623 (4)	0.162 (4)
HR8	0.7040	0.1067	0.4815	0.244*
NB1	0.3804 (3)	0.0687 (2)	0.3791 (2)	0.0672 (11)
CB2	0.3715 (3)	0.0959 (3)	0.3310 (2)	0.0645 (12)
HB2	0.4117	0.1226	0.3158	0.077*
NB3	0.2992 (3)	0.0806 (2)	0.3072 (2)	0.0623 (10)
CB4	0.1791 (4)	0.0157 (3)	0.3426 (3)	0.0699 (14)
HB4	0.1432	0.0210	0.3122	0.084*
CB5	0.1539 (4)	−0.0192 (3)	0.3866 (3)	0.0762 (15)
CB6	0.2076 (5)	−0.0272 (4)	0.4323 (3)	0.0862 (19)
CB7	0.2862 (4)	−0.0001 (3)	0.4323 (3)	0.0792 (16)
HB7	0.3238	−0.0061	0.4617	0.095*
CB8	0.3087 (4)	0.0354 (3)	0.3896 (3)	0.0653 (13)
CB9	0.2588 (4)	0.0428 (2)	0.3441 (3)	0.0634 (12)
CB10	0.0666 (6)	−0.0495 (5)	0.3869 (5)	0.111 (3)
H10A	0.0229	−0.0185	0.3898	0.167*
H10B	0.0626	−0.0770	0.4178	0.167*
H10C	0.0588	−0.0722	0.3532	0.167*
CB11	0.1798 (8)	−0.0667 (6)	0.4793 (4)	0.120 (4)
H11A	0.2273	−0.0731	0.5038	0.180*
H11B	0.1603	−0.1056	0.4654	0.180*
H11C	0.1339	−0.0468	0.4988	0.180*
Na1	0.6985 (6)	0.1374 (6)	0.5513 (4)	0.211 (4)
Cl1	0.3367 (6)	0.3775 (6)	0.4478 (4)	0.471 (13)
OW1	0.6945 (6)	0.2446 (6)	0.3344 (4)	0.241 (8)
H1W1	0.7382	0.2475	0.3596	0.361*
H1W2	0.6568	0.2764	0.3399	0.361*
OW2	0.8075 (2)	0.28885 (18)	0.43132 (17)	0.251 (13)	0.70
OW3	0.2196 (2)	−0.26276 (18)	−0.02918 (17)	0.1123 (19)
H3W1	0.1873	−0.2945	−0.0428	0.169*
H3W2	0.2714	−0.2620	−0.0470	0.169*
OW4	0.5151 (2)	−0.05564 (18)	0.36289 (17)	0.275 (11)
H4W1	0.5693	−0.0657	0.3514	0.412*
H4W2	0.5140	−0.0151	0.3733	0.412*
OW5	−0.1363 (2)	−0.04266 (18)	0.30950 (17)	0.288 (12)
H5W1	−0.1354	−0.0811	0.3250	0.432*
H5W2	−0.1910	−0.0273	0.3113	0.432*
OW6	0.1218 (2)	0.34751 (18)	0.12075 (17)	0.113 (2)
H6W1	0.1701	0.3290	0.1008	0.170*
H6W2	0.0966	0.3686	0.0945	0.170*
OW7	0.7681 (2)	0.03715 (18)	0.09898 (17)	0.223 (7)
H7W1	0.7590	0.0556	0.1325	0.335*
H7W2	0.8093	0.0586	0.0801	0.335*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0390 (4)	0.0672 (4)	0.0713 (4)	−0.0040 (3)	−0.0074 (3)	−0.0064 (3)
NX	0.061 (3)	0.078 (3)	0.070 (3)	−0.005 (2)	−0.008 (2)	−0.013 (2)
O1X	0.095 (4)	0.127 (4)	0.102 (4)	0.030 (4)	−0.015 (3)	−0.002 (3)
O2X	0.112 (5)	0.117 (4)	0.078 (3)	0.014 (3)	−0.002 (3)	−0.024 (3)
C1	0.048 (3)	0.098 (4)	0.071 (3)	0.016 (3)	−0.011 (2)	−0.014 (3)
C2	0.051 (4)	0.133 (6)	0.089 (5)	0.027 (4)	−0.015 (3)	−0.003 (4)
C3	0.049 (3)	0.124 (6)	0.089 (5)	0.016 (3)	−0.015 (3)	−0.006 (4)
C4	0.045 (3)	0.104 (4)	0.084 (4)	−0.009 (3)	−0.014 (3)	−0.002 (3)
C5	0.049 (3)	0.106 (5)	0.105 (5)	−0.019 (3)	−0.024 (3)	0.004 (4)
C6	0.062 (4)	0.074 (3)	0.106 (5)	−0.021 (3)	−0.030 (3)	0.001 (3)
C7	0.101 (7)	0.080 (4)	0.192 (11)	−0.021 (4)	−0.081 (7)	−0.016 (5)
C8	0.073 (4)	0.066 (3)	0.125 (6)	−0.013 (3)	−0.013 (4)	−0.012 (3)
C9	0.062 (4)	0.075 (3)	0.085 (4)	−0.011 (3)	−0.011 (3)	−0.006 (3)
C10	0.067 (4)	0.064 (3)	0.096 (4)	−0.002 (3)	0.002 (3)	−0.005 (3)
C11	0.055 (3)	0.070 (3)	0.098 (4)	0.000 (3)	0.003 (3)	−0.003 (3)
C12	0.059 (4)	0.091 (4)	0.125 (6)	0.009 (3)	0.016 (4)	−0.013 (4)
C13	0.050 (3)	0.097 (4)	0.108 (5)	−0.011 (3)	0.022 (3)	−0.016 (4)
C14	0.046 (3)	0.078 (3)	0.091 (4)	−0.009 (2)	−0.006 (3)	−0.001 (3)
C15	0.061 (3)	0.066 (3)	0.076 (3)	−0.009 (2)	−0.004 (3)	−0.007 (2)
C16	0.055 (3)	0.067 (3)	0.075 (3)	−0.003 (2)	−0.012 (2)	0.003 (2)
C17	0.072 (4)	0.071 (3)	0.082 (4)	0.005 (3)	−0.028 (3)	−0.007 (3)
C18	0.077 (4)	0.080 (3)	0.082 (4)	0.021 (3)	−0.030 (3)	−0.013 (3)
C19	0.056 (3)	0.080 (3)	0.072 (3)	0.018 (3)	−0.018 (2)	−0.012 (2)
C20	0.060 (4)	0.103 (5)	0.087 (4)	0.025 (3)	−0.007 (3)	−0.008 (3)
N21	0.040 (2)	0.089 (3)	0.077 (3)	0.000 (2)	−0.012 (2)	0.000 (2)
N22	0.047 (2)	0.070 (2)	0.089 (3)	−0.010 (2)	−0.015 (2)	0.000 (2)
N23	0.045 (2)	0.065 (2)	0.085 (3)	−0.0035 (18)	−0.005 (2)	−0.0038 (19)
N24	0.045 (2)	0.074 (2)	0.067 (3)	0.0053 (18)	−0.0143 (17)	−0.0056 (18)
C25	0.081 (6)	0.146 (8)	0.108 (6)	0.055 (6)	−0.004 (4)	−0.014 (5)
C26	0.056 (4)	0.127 (6)	0.091 (5)	0.033 (4)	−0.018 (3)	−0.002 (4)
C27	0.062 (5)	0.128 (6)	0.117 (6)	0.027 (5)	−0.029 (4)	0.012 (5)
O28	0.093 (6)	0.227 (12)	0.52 (3)	−0.036 (7)	−0.151 (12)	0.187 (16)
N29	0.102 (6)	0.131 (6)	0.168 (8)	0.056 (5)	−0.051 (6)	−0.016 (6)
C30	0.035 (3)	0.186 (10)	0.105 (5)	0.011 (4)	−0.003 (3)	0.015 (6)
C31	0.041 (4)	0.31 (2)	0.130 (8)	0.016 (7)	0.000 (4)	0.062 (10)
C32	0.055 (5)	0.215 (15)	0.146 (10)	0.030 (7)	0.023 (5)	0.001 (10)
O33	0.113 (8)	0.284 (18)	0.215 (13)	−0.008 (10)	0.053 (8)	−0.029 (13)
N34	0.190 (16)	0.160 (11)	0.241 (19)	−0.049 (12)	0.072 (14)	−0.021 (11)
C35	0.061 (5)	0.150 (8)	0.161 (9)	−0.033 (5)	−0.053 (6)	0.003 (7)
C36	0.087 (6)	0.102 (6)	0.30 (2)	−0.035 (5)	−0.084 (10)	0.033 (9)
C37	0.29 (2)	0.113 (8)	0.222 (17)	−0.013 (11)	−0.177 (18)	−0.048 (9)
C41	0.067 (4)	0.067 (3)	0.140 (6)	−0.019 (3)	0.004 (4)	−0.002 (3)
C42	0.071 (4)	0.072 (3)	0.131 (6)	−0.009 (3)	−0.017 (4)	0.005 (3)
C43	0.086 (6)	0.111 (6)	0.137 (8)	−0.005 (5)	−0.032 (6)	0.005 (5)
O44	0.119 (7)	0.189 (8)	0.167 (8)	−0.047 (6)	−0.046 (6)	0.070 (7)
N45	0.114 (7)	0.158 (8)	0.154 (9)	0.004 (7)	−0.036 (7)	0.034 (7)
C46	0.090 (5)	0.110 (5)	0.093 (5)	0.006 (4)	0.022 (4)	−0.001 (4)
C47	0.057 (4)	0.095 (5)	0.248 (14)	0.018 (4)	0.036 (6)	0.012 (7)
C48	0.051 (4)	0.133 (7)	0.132 (7)	0.007 (4)	−0.009 (4)	0.002 (5)
C49	0.084 (8)	0.34 (3)	0.31 (3)	−0.080 (13)	0.076 (12)	−0.20 (2)
C50	0.81 (10)	0.81 (10)	0.65 (8)	0.69 (10)	−0.67 (9)	−0.46 (8)
O51	0.151 (10)	0.191 (10)	0.224 (15)	0.022 (8)	0.028 (10)	0.020 (9)
N52	0.052 (5)	0.213 (14)	0.33 (2)	0.011 (6)	−0.035 (9)	0.034 (14)
C53	0.066 (4)	0.089 (4)	0.118 (6)	−0.028 (3)	−0.002 (4)	−0.007 (4)
C54	0.141 (8)	0.087 (4)	0.084 (5)	−0.002 (5)	−0.042 (5)	0.012 (3)
C55	0.090 (5)	0.064 (3)	0.081 (4)	−0.007 (3)	−0.025 (3)	−0.003 (2)
C56	0.082 (5)	0.082 (4)	0.091 (4)	−0.013 (3)	−0.033 (4)	0.004 (3)
C57	0.104 (7)	0.093 (4)	0.095 (5)	−0.021 (4)	−0.050 (5)	0.009 (4)
O58	0.077 (4)	0.103 (3)	0.103 (4)	−0.019 (3)	−0.015 (3)	−0.007 (3)
N59	0.089 (5)	0.114 (5)	0.094 (4)	−0.030 (4)	−0.034 (4)	−0.014 (3)
C60	0.089 (5)	0.081 (4)	0.136 (7)	0.028 (4)	−0.030 (5)	−0.024 (4)
C61	0.068 (4)	0.097 (5)	0.133 (7)	0.024 (4)	−0.011 (4)	−0.031 (4)
O62	0.161 (8)	0.160 (6)	0.140 (6)	0.055 (6)	−0.058 (6)	−0.064 (5)
N63	0.060 (4)	0.107 (5)	0.172 (8)	0.000 (3)	−0.018 (4)	−0.031 (5)
CP1	0.087 (5)	0.117 (6)	0.104 (5)	−0.034 (5)	−0.030 (4)	−0.013 (4)
CP2	0.079 (5)	0.114 (6)	0.113 (6)	−0.013 (4)	−0.029 (5)	−0.026 (5)
CP3	0.092 (5)	0.122 (6)	0.089 (5)	−0.029 (5)	−0.029 (4)	−0.014 (4)
P1	0.0881 (15)	0.1315 (18)	0.0995 (15)	−0.0314 (14)	−0.0227 (11)	−0.0147 (12)
OP2	0.077 (3)	0.109 (4)	0.112 (4)	−0.026 (3)	−0.028 (3)	−0.011 (3)
OP3	0.080 (4)	0.123 (4)	0.093 (4)	−0.030 (3)	−0.012 (3)	−0.024 (3)
OP4	0.092 (4)	0.135 (5)	0.138 (6)	−0.014 (4)	−0.046 (4)	−0.007 (4)
OP5	0.117 (6)	0.159 (7)	0.149 (7)	−0.046 (5)	0.027 (5)	−0.009 (5)
CR1	0.057 (3)	0.085 (4)	0.085 (4)	−0.004 (3)	−0.011 (3)	0.002 (3)
CR2	0.041 (3)	0.090 (4)	0.087 (4)	−0.009 (3)	−0.013 (3)	−0.005 (3)
CR3	0.063 (4)	0.101 (5)	0.102 (5)	−0.010 (3)	−0.036 (4)	−0.013 (4)
CR4	0.033 (3)	0.116 (5)	0.121 (6)	−0.009 (3)	−0.015 (3)	−0.014 (4)
CR5	0.055 (5)	0.258 (19)	0.177 (13)	0.014 (8)	−0.047 (7)	−0.078 (13)
OR6	0.041 (2)	0.114 (4)	0.108 (3)	−0.004 (2)	−0.012 (2)	−0.020 (3)
OR7	0.050 (2)	0.084 (2)	0.088 (3)	−0.0046 (19)	−0.0101 (19)	−0.0032 (19)
OR8	0.108 (6)	0.222 (11)	0.157 (8)	0.062 (7)	−0.062 (6)	−0.037 (7)
NB1	0.042 (2)	0.076 (3)	0.083 (3)	0.000 (2)	−0.004 (2)	0.006 (2)
CB2	0.039 (2)	0.078 (3)	0.077 (3)	0.002 (2)	−0.013 (2)	−0.001 (2)
NB3	0.037 (2)	0.071 (2)	0.078 (3)	−0.0045 (18)	−0.0032 (19)	−0.008 (2)
CB4	0.043 (3)	0.085 (3)	0.081 (4)	−0.009 (3)	−0.006 (2)	0.008 (3)
CB5	0.057 (3)	0.091 (4)	0.081 (4)	−0.018 (3)	0.003 (3)	0.002 (3)
CB6	0.074 (4)	0.091 (4)	0.094 (5)	−0.013 (3)	0.004 (3)	0.016 (3)
CB7	0.059 (4)	0.087 (4)	0.092 (4)	−0.006 (3)	−0.011 (3)	0.008 (3)
CB8	0.048 (3)	0.069 (3)	0.080 (3)	0.004 (2)	−0.006 (2)	−0.001 (2)
CB9	0.046 (3)	0.066 (3)	0.079 (3)	0.001 (2)	−0.007 (2)	0.001 (2)
CB10	0.071 (5)	0.141 (7)	0.121 (7)	−0.049 (5)	0.000 (4)	0.013 (5)
CB11	0.123 (8)	0.135 (8)	0.103 (6)	−0.043 (7)	−0.011 (5)	0.034 (5)
Na1	0.168 (7)	0.293 (11)	0.173 (7)	−0.027 (7)	0.016 (5)	−0.030 (7)
Cl1	0.188 (7)	0.97 (4)	0.260 (11)	−0.043 (16)	−0.021 (7)	0.149 (19)
OW1	0.218 (15)	0.31 (2)	0.189 (13)	0.112 (15)	−0.037 (12)	0.036 (13)
OW2	0.138 (12)	0.48 (4)	0.139 (12)	0.143 (19)	0.030 (9)	0.091 (17)
OW3	0.095 (4)	0.149 (5)	0.094 (4)	0.022 (4)	0.000 (3)	0.003 (3)
OW4	0.119 (8)	0.168 (9)	0.54 (3)	0.001 (7)	0.064 (13)	−0.129 (15)
OW5	0.39 (3)	0.193 (13)	0.29 (2)	−0.108 (17)	−0.07 (2)	−0.060 (13)
OW6	0.085 (4)	0.137 (5)	0.118 (4)	−0.002 (3)	−0.041 (3)	0.055 (4)
OW7	0.139 (8)	0.153 (8)	0.38 (2)	0.032 (7)	0.059 (11)	0.104 (11)

Geometric parameters (Å, º)

Co—N21	1.868 (5)	C47—H47A	0.9800
Co—N24	1.870 (5)	C47—H47B	0.9800
Co—N23	1.900 (5)	C47—H47C	0.9800
Co—N22	1.902 (5)	C48—C49	1.67 (2)
Co—NX	1.912 (5)	C48—H48A	0.9900
Co—NB3	2.014 (5)	C48—H48B	0.9900
NX—O1X	1.221 (8)	C49—C50	1.515 (19)
NX—O2X	1.292 (8)	C49—H49A	0.9900
C1—C20	1.522 (10)	C49—H49B	0.9900
C1—N21	1.518 (9)	C50—O51	1.249 (17)
C1—C19	1.552 (11)	C50—N52	1.274 (17)
C1—C2	1.577 (8)	O51—H7W1	1.5416
C2—C3	1.546 (13)	N52—H52A	0.8800
C2—C26	1.554 (12)	N52—H52B	0.8800
C2—C25	1.594 (12)	C53—H53A	0.9801
C3—C4	1.522 (10)	C53—H53B	0.9801
C3—C30	1.569 (13)	C53—H53C	0.9801
C3—H3	1.0000	C54—H54A	0.9800
C4—N21	1.285 (8)	C54—H54B	0.9800
C4—C5	1.443 (12)	C54—H54C	0.9800
C5—C6	1.351 (12)	C55—C56	1.500 (10)
C5—C35	1.533 (9)	C55—H55A	0.9900
C6—N22	1.415 (8)	C55—H55B	0.9900
C6—C7	1.573 (11)	C56—C57	1.547 (10)
C7—C37	1.46 (3)	C56—H56A	0.9900
C7—C8	1.553 (12)	C56—H56B	0.9900
C7—C36	1.596 (17)	C57—O58	1.199 (13)
C8—C9	1.526 (9)	C57—N59	1.370 (13)
C8—C41	1.529 (13)	N59—CP1	1.470 (9)
C8—H8	1.0000	N59—H59	0.8800
C9—N22	1.321 (9)	C60—C61	1.538 (11)
C9—C10	1.401 (10)	C60—H60A	0.9900
C10—C11	1.383 (9)	C60—H60B	0.9900
C10—H10	0.9500	C61—O62	1.169 (13)
C11—N23	1.345 (8)	C61—N63	1.299 (13)
C11—C12	1.494 (10)	O62—Na1^ii	2.581 (15)
C12—C46	1.511 (14)	N63—H63A	0.8800
C12—C13	1.535 (11)	N63—H63B	0.8800
C12—C47	1.550 (12)	CP1—CP2	1.511 (14)
C13—C14	1.521 (10)	CP1—HP1A	0.9900
C13—C48	1.527 (13)	CP1—HP1B	0.9900
C13—H13	1.0000	CP2—CP3	1.499 (10)
C14—C15	1.377 (9)	CP2—OP3	1.484 (13)
C14—N23	1.401 (8)	CP2—HP2	1.0000
C15—C16	1.448 (9)	CP3—HP3A	0.9800
C15—C53	1.524 (9)	CP3—HP3B	0.9800
C16—N24	1.330 (8)	CP3—HP3C	0.9800
C16—C17	1.532 (8)	P1—OP4	1.441 (8)
C17—C55	1.546 (8)	P1—OP5	1.495 (9)
C17—C54	1.544 (10)	P1—OP3	1.550 (7)
C17—C18	1.589 (12)	P1—OP2	1.632 (6)
C18—C19	1.527 (9)	OP2—CR3	1.429 (11)
C18—C60	1.532 (9)	OP4—Na1	2.554 (15)
C18—H18	1.0000	CR1—OR6	1.437 (9)
C19—N24	1.511 (7)	CR1—NB1	1.463 (8)
C19—H19	1.0000	CR1—CR2	1.523 (10)
C20—H20A	0.9800	CR1—HR1	1.0000
C20—H20B	0.9800	CR2—OR7	1.386 (9)
C20—H20C	0.9800	CR2—CR3	1.565 (8)
C25—H25A	0.9800	CR2—HR2	1.0000
C25—H25B	0.9800	CR3—CR4	1.491 (13)
C25—H25C	0.9800	CR3—HR3	1.0000
C26—C27	1.513 (10)	CR4—OR6	1.484 (10)
C26—H26A	0.9900	CR4—CR5	1.551 (12)
C26—H26B	0.9900	CR4—HR4	1.0000
C27—O28	1.195 (15)	CR5—OR8	1.26 (2)
C27—N29	1.293 (14)	CR5—HR5A	0.9900
N29—H29A	0.8800	CR5—HR5B	0.9900
N29—H29B	0.8800	OR7—HR7	0.8400
C30—C31	1.585 (12)	OR8—Na1	2.450 (13)
C30—H30A	0.9900	OR8—HR8	0.8298
C30—H30B	0.9900	NB1—CB2	1.341 (8)
C31—C32	1.66 (2)	NB1—CB8	1.383 (8)
C31—H31A	0.9900	CB2—NB3	1.336 (7)
C31—H31B	0.9900	CB2—HB2	0.9500
C32—N34	1.24 (2)	NB3—CB9	1.395 (8)
C32—O33	1.28 (2)	CB4—CB9	1.404 (8)
N34—H34A	0.8800	CB4—CB5	1.394 (10)
N34—H34B	0.8800	CB4—HB4	0.9500
C35—H35A	0.9800	CB5—CB6	1.429 (11)
C35—H35B	0.9800	CB5—CB10	1.543 (9)
C35—H35C	0.9800	CB6—CB7	1.388 (10)
C36—H36A	0.9800	CB6—CB11	1.519 (11)
C36—H36B	0.9800	CB7—CB8	1.365 (10)
C36—H36C	0.9800	CB7—HB7	0.9500
C37—C38I	1.47 (2)	CB8—CB9	1.388 (8)
C37—C38J	1.514 (19)	CB10—H10A	0.9801
C37—H3AI	0.9900	CB10—H10B	0.9801
C37—H3BI	0.9900	CB10—H10C	0.9801
C38I—N40I	1.342 (19)	CB11—H11A	0.9800
C38I—O39I	1.33 (2)	CB11—H11B	0.9800
N40I—H4AI	0.8800	CB11—H11C	0.9800
N40I—H4BI	0.8800	Na1—Cl1^iii	2.224 (14)
C38J—N40J	1.29 (2)	Na1—O62^iii	2.581 (15)
C38J—O39J	1.29 (3)	Na1—OW3^iv	2.628 (12)
N40J—OW2^i	1.814 (16)	Na1—HR8	1.8577
N40J—H4AJ	0.8800	Cl1—Na1^ii	2.224 (14)
N40J—H4BJ	0.8800	OW1—H1W1	0.9356
C41—C42	1.504 (12)	OW1—H1W2	0.9357
C41—H41A	0.9900	OW2—N40J^iv	1.814 (16)
C41—H41B	0.9900	OW3—Na1^i	2.628 (12)
C42—C43	1.567 (16)	OW3—H3W1	0.9350
C42—H42A	0.9900	OW3—H3W2	0.9354
C42—H42B	0.9900	OW4—H4W1	0.9360
C43—O44	1.236 (14)	OW4—H4W2	0.9357
C43—N45	1.258 (14)	OW5—H5W1	0.9352
N45—H45A	0.8800	OW5—H5W2	0.9356
N45—H45B	0.8800	OW6—H6W1	1.0021
C46—H46A	0.9800	OW6—H6W2	0.8957
C46—H46B	0.9800	OW7—H7W1	0.9356
C46—H46C	0.9800	OW7—H7W2	0.9353
N21—Co—N24	83.0 (2)	C43—C42—H42B	109.0
N21—Co—N23	173.7 (2)	H42A—C42—H42B	107.8
N24—Co—N23	90.8 (2)	O44—C43—N45	123.5 (12)
N21—Co—N22	89.9 (2)	O44—C43—C42	120.1 (9)
N24—Co—N22	171.9 (2)	N45—C43—C42	116.2 (10)
N23—Co—N22	96.4 (2)	C43—N45—H45A	120.0
N21—Co—NX	91.4 (2)	C43—N45—H45B	120.0
N24—Co—NX	89.4 (2)	H45A—N45—H45B	120.0
N23—Co—NX	89.8 (2)	C12—C46—H46A	109.4
N22—Co—NX	86.9 (2)	C12—C46—H46B	109.5
N21—Co—NB3	91.9 (2)	H46A—C46—H46B	109.5
N24—Co—NB3	94.6 (2)	C12—C46—H46C	109.6
N23—Co—NB3	87.4 (2)	H46A—C46—H46C	109.5
N22—Co—NB3	89.6 (2)	H46B—C46—H46C	109.5
NX—Co—NB3	175.2 (2)	C12—C47—H47A	109.4
O1X—NX—O2X	115.5 (6)	C12—C47—H47B	109.5
O1X—NX—Co	124.4 (5)	H47A—C47—H47B	109.5
O2X—NX—Co	120.1 (5)	C12—C47—H47C	109.5
C20—C1—N21	111.2 (6)	H47A—C47—H47C	109.5
C20—C1—C19	110.7 (6)	H47B—C47—H47C	109.5
N21—C1—C19	100.9 (5)	C13—C48—C49	125.6 (10)
C20—C1—C2	115.4 (6)	C13—C48—H48A	105.9
N21—C1—C2	101.2 (5)	C49—C48—H48A	105.8
C19—C1—C2	115.9 (6)	C13—C48—H48B	106.0
C3—C2—C26	107.7 (7)	C49—C48—H48B	105.9
C3—C2—C1	101.2 (6)	H48A—C48—H48B	106.3
C26—C2—C1	111.9 (7)	C50—C49—C48	99.5 (18)
C3—C2—C25	114.1 (8)	C50—C49—H49A	111.8
C26—C2—C25	109.3 (7)	C48—C49—H49A	111.9
C1—C2—C25	112.4 (6)	C50—C49—H49B	112.1
C4—C3—C2	100.9 (6)	C48—C49—H49B	111.8
C4—C3—C30	109.1 (7)	H49A—C49—H49B	109.5
C2—C3—C30	120.9 (7)	O51—C50—N52	131 (2)
C4—C3—H3	108.5	O51—C50—C49	112.7 (17)
C2—C3—H3	108.4	N52—C50—C49	116.4 (18)
C30—C3—H3	108.4	C50—O51—H7W1	153.0
N21—C4—C5	124.6 (7)	C50—N52—H52A	120.0
N21—C4—C3	112.3 (6)	C50—N52—H52B	120.0
C5—C4—C3	123.0 (6)	H52A—N52—H52B	120.0
C6—C5—C4	120.0 (6)	C15—C53—H53A	109.3
C6—C5—C35	126.0 (8)	C15—C53—H53B	109.5
C4—C5—C35	114.0 (8)	H53A—C53—H53B	109.5
C5—C6—N22	125.0 (6)	C15—C53—H53C	109.6
C5—C6—C7	128.3 (6)	H53A—C53—H53C	109.5
N22—C6—C7	106.4 (7)	H53B—C53—H53C	109.5
C37—C7—C8	110.4 (13)	C17—C54—H54A	109.5
C37—C7—C6	109.2 (9)	C17—C54—H54B	109.5
C8—C7—C6	99.8 (5)	H54A—C54—H54B	109.5
C37—C7—C36	113.9 (11)	C17—C54—H54C	109.5
C8—C7—C36	108.9 (8)	H54A—C54—H54C	109.5
C6—C7—C36	113.7 (12)	H54B—C54—H54C	109.5
C9—C8—C41	111.6 (6)	C56—C55—C17	116.4 (6)
C9—C8—C7	99.9 (6)	C56—C55—H55A	108.1
C41—C8—C7	116.4 (9)	C17—C55—H55A	108.2
C9—C8—H8	109.5	C56—C55—H55B	108.3
C41—C8—H8	109.5	C17—C55—H55B	108.3
C7—C8—H8	109.5	H55A—C55—H55B	107.4
N22—C9—C10	125.4 (6)	C55—C56—C57	110.0 (7)
N22—C9—C8	110.9 (6)	C55—C56—H56A	109.8
C10—C9—C8	123.5 (7)	C57—C56—H56A	109.7
C9—C10—C11	125.5 (6)	C55—C56—H56B	109.6
C9—C10—H10	117.3	C57—C56—H56B	109.6
C11—C10—H10	117.3	H56A—C56—H56B	108.2
N23—C11—C10	124.0 (6)	O58—C57—N59	122.1 (7)
N23—C11—C12	110.3 (6)	O58—C57—C56	124.6 (9)
C10—C11—C12	125.4 (6)	N59—C57—C56	113.2 (10)
C11—C12—C46	108.3 (8)	C57—N59—CP1	120.8 (9)
C11—C12—C13	102.7 (6)	C57—N59—H59	119.6
C46—C12—C13	112.2 (8)	CP1—N59—H59	119.6
C11—C12—C47	112.0 (7)	C61—C60—C18	111.6 (7)
C46—C12—C47	106.1 (9)	C61—C60—H60A	109.3
C13—C12—C47	115.5 (8)	C18—C60—H60A	109.3
C14—C13—C48	108.8 (6)	C61—C60—H60B	109.3
C14—C13—C12	100.0 (5)	C18—C60—H60B	109.4
C48—C13—C12	118.3 (8)	H60A—C60—H60B	108.0
C14—C13—H13	109.7	O62—C61—N63	124.6 (9)
C48—C13—H13	109.8	O62—C61—C60	121.4 (9)
C12—C13—H13	109.8	N63—C61—C60	114.0 (9)
C15—C14—N23	125.8 (6)	C61—O62—Na1^ii	140.8 (9)
C15—C14—C13	124.5 (6)	C61—N63—H63A	120.0
N23—C14—C13	109.3 (5)	C61—N63—H63B	120.0
C14—C15—C16	122.5 (5)	H63A—N63—H63B	120.0
C14—C15—C53	119.4 (6)	N59—CP1—CP2	112.9 (8)
C16—C15—C53	118.1 (5)	N59—CP1—HP1A	109.0
N24—C16—C15	120.3 (5)	CP2—CP1—HP1A	109.0
N24—C16—C17	112.0 (5)	N59—CP1—HP1B	109.0
C15—C16—C17	127.5 (5)	CP2—CP1—HP1B	109.0
C16—C17—C55	115.1 (5)	HP1A—CP1—HP1B	107.8
C16—C17—C54	107.3 (6)	CP3—CP2—OP3	108.0 (8)
C55—C17—C54	108.5 (6)	CP3—CP2—CP1	110.6 (8)
C16—C17—C18	99.8 (5)	OP3—CP2—CP1	106.2 (8)
C55—C17—C18	111.5 (6)	CP3—CP2—HP2	110.6
C54—C17—C18	114.5 (7)	OP3—CP2—HP2	110.6
C19—C18—C60	111.5 (5)	CP1—CP2—HP2	110.7
C19—C18—C17	101.2 (5)	CP2—CP3—HP3A	109.5
C60—C18—C17	115.1 (7)	CP2—CP3—HP3B	109.3
C19—C18—H18	109.6	HP3A—CP3—HP3B	109.5
C60—C18—H18	109.6	CP2—CP3—HP3C	109.6
C17—C18—H18	109.6	HP3A—CP3—HP3C	109.5
N24—C19—C18	102.5 (5)	HP3B—CP3—HP3C	109.5
N24—C19—C1	105.7 (5)	OP4—P1—OP5	115.9 (6)
C18—C19—C1	120.8 (6)	OP4—P1—OP3	112.6 (4)
N24—C19—H19	109.2	OP5—P1—OP3	106.6 (5)
C18—C19—H19	109.1	OP4—P1—OP2	109.6 (4)
C1—C19—H19	109.1	OP5—P1—OP2	111.6 (5)
C1—C20—H20A	109.5	OP3—P1—OP2	99.3 (3)
C1—C20—H20B	109.5	CR3—OP2—P1	117.4 (5)
H20A—C20—H20B	109.5	CP2—OP3—P1	121.4 (6)
C1—C20—H20C	109.5	P1—OP4—Na1	146.3 (5)
H20A—C20—H20C	109.5	OR6—CR1—NB1	106.7 (6)
H20B—C20—H20C	109.5	OR6—CR1—CR2	106.7 (5)
C4—N21—C1	111.3 (6)	NB1—CR1—CR2	110.9 (5)
C4—N21—Co	131.0 (5)	OR6—CR1—HR1	110.8
C1—N21—Co	117.6 (4)	NB1—CR1—HR1	110.8
C9—N22—C6	110.8 (5)	CR2—CR1—HR1	110.8
C9—N22—Co	123.2 (4)	OR7—CR2—CR1	111.2 (6)
C6—N22—Co	125.7 (5)	OR7—CR2—CR3	111.5 (6)
C11—N23—C14	109.3 (5)	CR1—CR2—CR3	99.6 (5)
C11—N23—Co	124.1 (4)	OR7—CR2—HR2	111.4
C14—N23—Co	126.6 (4)	CR1—CR2—HR2	111.3
C16—N24—C19	109.4 (5)	CR3—CR2—HR2	111.3
C16—N24—Co	134.0 (4)	OP2—CR3—CR4	108.3 (8)
C19—N24—Co	115.5 (4)	OP2—CR3—CR2	111.5 (6)
C2—C25—H25A	109.5	CR4—CR3—CR2	102.8 (6)
C2—C25—H25B	109.5	OP2—CR3—HR3	111.3
H25A—C25—H25B	109.5	CR4—CR3—HR3	111.3
C2—C25—H25C	109.4	CR2—CR3—HR3	111.3
H25A—C25—H25C	109.5	CR3—CR4—OR6	105.6 (6)
H25B—C25—H25C	109.5	CR3—CR4—CR5	114.9 (9)
C27—C26—C2	116.1 (8)	OR6—CR4—CR5	104.9 (9)
C27—C26—H26A	108.2	CR3—CR4—HR4	110.5
C2—C26—H26A	108.3	OR6—CR4—HR4	110.4
C27—C26—H26B	108.3	CR5—CR4—HR4	110.4
C2—C26—H26B	108.3	OR8—CR5—CR4	117.5 (15)
H26A—C26—H26B	107.4	OR8—CR5—HR5A	107.9
O28—C27—N29	115.2 (10)	CR4—CR5—HR5A	107.9
O28—C27—C26	126.7 (9)	OR8—CR5—HR5B	107.9
N29—C27—C26	116.1 (10)	CR4—CR5—HR5B	107.9
C27—N29—H29A	120.1	HR5A—CR5—HR5B	107.2
C27—N29—H29B	119.9	CR1—OR6—CR4	108.7 (6)
H29A—N29—H29B	120.0	CR2—OR7—HR7	109.7
C3—C30—C31	108.7 (8)	CR5—OR8—Na1	113.9 (10)
C3—C30—H30A	110.0	CR5—OR8—HR8	108.6
C31—C30—H30A	110.2	Na1—OR8—HR8	37.2
C3—C30—H30B	109.8	CB2—NB1—CB8	108.6 (5)
C31—C30—H30B	109.9	CB2—NB1—CR1	125.2 (5)
H30A—C30—H30B	108.3	CB8—NB1—CR1	123.8 (5)
C30—C31—C32	103.0 (9)	NB3—CB2—NB1	111.6 (6)
C30—C31—H31A	111.4	NB3—CB2—HB2	124.1
C32—C31—H31A	111.4	NB1—CB2—HB2	124.3
C30—C31—H31B	111.1	CB2—NB3—CB9	105.1 (5)
C32—C31—H31B	110.8	CB2—NB3—Co	121.7 (4)
H31A—C31—H31B	109.1	CB9—NB3—Co	133.0 (4)
N34—C32—O33	125.8 (17)	CB9—CB4—CB5	118.5 (6)
N34—C32—C31	121.7 (18)	CB9—CB4—HB4	120.7
O33—C32—C31	112.1 (17)	CB5—CB4—HB4	120.8
C32—N34—H34A	120.1	CB4—CB5—CB6	121.0 (6)
C32—N34—H34B	119.9	CB4—CB5—CB10	120.3 (7)
H34A—N34—H34B	120.0	CB6—CB5—CB10	118.7 (7)
C5—C35—H35A	109.4	CB7—CB6—CB5	119.0 (6)
C5—C35—H35B	109.5	CB7—CB6—CB11	120.8 (8)
H35A—C35—H35B	109.5	CB5—CB6—CB11	120.1 (7)
C5—C35—H35C	109.5	CB8—CB7—CB6	119.1 (6)
H35A—C35—H35C	109.5	CB8—CB7—HB7	120.4
H35B—C35—H35C	109.5	CB6—CB7—HB7	120.5
C7—C36—H36A	109.6	CB7—CB8—NB1	132.0 (6)
C7—C36—H36B	109.4	CB7—CB8—CB9	123.1 (6)
H36A—C36—H36B	109.5	NB1—CB8—CB9	104.9 (5)
C7—C36—H36C	109.4	CB4—CB9—CB8	119.2 (5)
H36A—C36—H36C	109.5	CB4—CB9—NB3	131.0 (5)
H36B—C36—H36C	109.5	CB8—CB9—NB3	109.7 (5)
C38I—C37—C38J	98.3 (10)	CB5—CB10—H10A	109.4
C38I—C37—C7	132.7 (19)	CB5—CB10—H10B	109.6
C38J—C37—C7	99.3 (14)	H10A—CB10—H10B	109.5
C38I—C37—H3AI	103.9	CB5—CB10—H10C	109.5
C38J—C37—H3AI	120.7	H10A—CB10—H10C	109.5
C7—C37—H3AI	104.0	H10B—CB10—H10C	109.5
C38I—C37—H3BI	104.2	CB6—CB11—H11A	109.5
C38J—C37—H3BI	15.2	CB6—CB11—H11B	109.5
C7—C37—H3BI	104.1	H11A—CB11—H11B	109.5
H3AI—C37—H3BI	105.5	CB6—CB11—H11C	109.4
N40I—C38I—O39I	119.8 (15)	H11A—CB11—H11C	109.5
N40I—C38I—C37	125.4 (15)	H11B—CB11—H11C	109.5
O39I—C38I—C37	114.6 (13)	Cl1^iii—Na1—OR8	100.0 (5)
C38I—N40I—H4AI	119.9	Cl1^iii—Na1—OP4	132.9 (7)
C38I—N40I—H4BI	120.1	OR8—Na1—OP4	98.9 (5)
H4AI—N40I—H4BI	120.0	Cl1^iii—Na1—O62^iii	69.8 (4)
N40J—C38J—O39J	123.6 (15)	OR8—Na1—O62^iii	149.2 (7)
N40J—C38J—C37	100.6 (16)	OP4—Na1—O62^iii	109.2 (4)
O39J—C38J—C37	135.5 (17)	Cl1^iii—Na1—OW3^iv	68.7 (5)
C38J—N40J—OW2^i	112.0 (13)	OR8—Na1—OW3^iv	104.1 (5)
C38J—N40J—H4AJ	120.0	OP4—Na1—OW3^iv	65.0 (4)
OW2^i—N40J—H4AJ	8.3	O62^iii—Na1—OW3^iv	99.0 (4)
C38J—N40J—H4BJ	120.0	Cl1^iii—Na1—HR8	84.7
OW2^i—N40J—H4BJ	127.9	OR8—Na1—HR8	15.7
H4AJ—N40J—H4BJ	120.0	OP4—Na1—HR8	107.2
C42—C41—C8	113.2 (7)	O62^iii—Na1—HR8	143.5
C42—C41—H41A	109.0	OW3^iv—Na1—HR8	95.3
C8—C41—H41A	108.9	H1W1—OW1—H1W2	109.2
C42—C41—H41B	109.0	Na1^i—OW3—H3W1	64.0
C8—C41—H41B	109.0	Na1^i—OW3—H3W2	58.7
H41A—C41—H41B	107.8	H3W1—OW3—H3W2	109.2
C41—C42—C43	112.7 (8)	H4W1—OW4—H4W2	109.2
C41—C42—H42A	109.1	H5W1—OW5—H5W2	109.1
C43—C42—H42A	109.0	H6W1—OW6—H6W2	101.6
C41—C42—H42B	109.1	H7W1—OW7—H7W2	109.2

Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) x−1/2, −y+1/2, −z+1; (iii) x+1/2, −y+1/2, −z+1; (iv) −x+1, y+1/2, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N29—H29A···O44^v	0.88	2.17	3.023 (13)	162
N29—H29B···OW6	0.88	2.62	3.364 (14)	143
N34—H34B···OW5	0.88	1.88	2.689 (18)	151
N40I—H4BI···O2X	0.88	2.20	3.061 (16)	164
N45—H45B···OW4	0.88	2.34	3.205 (13)	166
N52—H52A···O28^vi	0.88	2.45	3.161 (19)	139
N52—H52B···OW1	0.88	2.22	3.04 (2)	154
N59—H59···Cl1	0.88	1.94	2.802 (13)	168
N63—H63A···O51^iv	0.88	2.23	2.996 (16)	145
N63—H63B···OW5^v	0.88	1.85	2.722 (11)	172
OR7—HR7···OW3^vii	0.84	1.93	2.766 (6)	171
OW1—H1W1···OW2	0.94	2.28	3.152 (11)	155
OW1—H1W2···O58	0.94	1.70	2.619 (13)	166
OW3—H3W1···Cl1^viii	0.94	1.89	2.757 (14)	153
OW3—H3W2···OP4^i	0.94	1.92	2.786 (9)	152
OW5—H5W1···OW6^ix	0.94	2.09	2.994 (5)	163
OW7—H7W1···O51	0.94	1.54	2.466 (16)	169

Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2; (v) −x, y+1/2, −z+1/2; (vi) x+1, y, z; (vii) −x+1/2, −y, z+1/2; (viii) −x+1/2, −y, z−1/2; (ix) −x, y−1/2, −z+1/2.

(SCNCbl)

Crystal data

(C63H88CoN14O14PS)·1.7(C3H6O)·9(H2O)	Dx = 1.230 Mg m^−3
Mr = 1648.31	Synchrotron radiation, λ = 0.71000 Å
Orthorhombic, p212121	Cell parameters from three frames with I>20sigma(I) reflections
a = 15.683 (15) Å	θ = not available–not available°
b = 22.61 (2) Å	µ = 0.31 mm^−1
c = 25.10 (3) Å	T = 100 K
V = 8902 (16) Å^3	Prism, red
Z = 4	0.3 × 0.2 × 0.2 mm
F(000) = 3514

Data collection

Area detector MAR345 Image Plate diffractometer	17986 reflections with I > 2σ(I)
Radiation source: Eletra synchrotron - Trieste, Italy	Rint = 0.038
Si111 monochromator	θmax = 27.1°, θmin = 4.5°
60 frames rotaton 3=B0 phi scans	h = −20→20
20288 measured reflections	k = −28→28
19451 independent reflections	l = −32→32

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.071	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.204	w = 1/[σ^2(Fo^2) + (0.1474P)^2 + 4.9733P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 13.889
19451 reflections	Δρmax = 0.94 e Å^−3
1008 parameters	Δρmin = −1.13 e Å^−3
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.038 (13)

Special details

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

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co	0.26739 (3)	0.090744 (19)	0.243889 (18)	0.02362 (12)
C1	0.1508 (2)	0.17828 (16)	0.28595 (14)	0.0268 (7)
C2	0.0535 (2)	0.19227 (17)	0.27524 (16)	0.0318 (7)
C3	0.0129 (2)	0.12915 (17)	0.27871 (16)	0.0318 (7)
H3	−0.0351	0.1269	0.2538	0.038*
C4	0.0848 (2)	0.09137 (16)	0.25796 (14)	0.0286 (6)
C5	0.0720 (2)	0.03319 (17)	0.23508 (16)	0.0313 (7)
C6	0.1400 (2)	−0.00396 (16)	0.22670 (15)	0.0281 (7)
C7	0.1361 (2)	−0.06780 (17)	0.20533 (15)	0.0303 (7)
C8	0.2250 (2)	−0.09121 (16)	0.22260 (15)	0.0303 (7)
H8	0.2479	−0.1177	0.1953	0.036*
C9	0.2762 (2)	−0.03459 (16)	0.22429 (15)	0.0299 (7)
C10	0.3629 (2)	−0.03187 (16)	0.21462 (16)	0.0315 (7)
H10	0.3911	−0.0675	0.2088	0.038*
C11	0.4117 (2)	0.01941 (17)	0.21280 (16)	0.0308 (7)
C12	0.5030 (2)	0.02136 (17)	0.19242 (19)	0.0379 (9)
C13	0.5341 (2)	0.07988 (17)	0.21746 (18)	0.0353 (8)
H13	0.5716	0.1006	0.1924	0.042*
C14	0.4506 (2)	0.11421 (16)	0.22389 (15)	0.0287 (7)
C15	0.4450 (2)	0.17419 (16)	0.23108 (15)	0.0300 (7)
C16	0.3654 (2)	0.20198 (14)	0.24311 (14)	0.0267 (6)
C17	0.3477 (2)	0.26961 (15)	0.24491 (15)	0.0288 (7)
C18	0.2581 (2)	0.27011 (15)	0.27228 (15)	0.0296 (7)
H18	0.2671	0.2670	0.3108	0.036*
C19	0.2193 (2)	0.21168 (15)	0.25317 (15)	0.0285 (7)
H19	0.1975	0.2174	0.2169	0.034*
C20	0.1750 (2)	0.17967 (16)	0.34532 (15)	0.0277 (7)
H20A	0.1612	0.2177	0.3599	0.042*
H20B	0.2350	0.1725	0.3491	0.042*
H20C	0.1437	0.1496	0.3640	0.042*
N21	0.15770 (18)	0.11664 (13)	0.26442 (12)	0.0252 (6)
N22	0.22482 (19)	0.01192 (13)	0.23378 (12)	0.0277 (6)
N23	0.3838 (2)	0.07375 (13)	0.22544 (13)	0.0282 (6)
N24	0.29467 (18)	0.17218 (12)	0.25047 (12)	0.0252 (5)
C25	0.0138 (3)	0.23632 (19)	0.3142 (2)	0.0403 (9)
H25A	0.0350	0.2753	0.3068	0.060*
H25B	0.0284	0.2254	0.3500	0.060*
H25C	−0.0471	0.2360	0.3102	0.060*
C26	0.0425 (3)	0.2144 (2)	0.21683 (19)	0.0406 (9)
H26A	0.0743	0.2510	0.2127	0.049*
H26B	0.0675	0.1855	0.1930	0.049*
C27	−0.0501 (3)	0.2255 (4)	0.1995 (2)	0.0688 (18)
O28	−0.1056 (4)	0.1963 (6)	0.2096 (5)	0.276 (10)
N29	−0.0651 (4)	0.2724 (3)	0.1726 (3)	0.0813 (19)
H29A	−0.1164	0.2806	0.1629	0.098*
H29B	−0.0239	0.2957	0.1642	0.098*
C30	−0.0158 (2)	0.10452 (19)	0.33371 (18)	0.0373 (8)
H30A	−0.0036	0.0625	0.3347	0.045*
H30B	0.0181	0.1233	0.3612	0.045*
C31	−0.1096 (3)	0.1135 (3)	0.3469 (2)	0.0494 (11)
H31A	−0.1214	0.1554	0.3507	0.059*
H31B	−0.1446	0.0983	0.3182	0.059*
C32	−0.1318 (3)	0.0819 (2)	0.3982 (2)	0.0478 (11)
O33	−0.1186 (3)	0.11080 (19)	0.44262 (18)	0.0619 (10)
N34	−0.1610 (3)	0.03027 (19)	0.39886 (19)	0.0518 (11)
H34A	−0.1728	0.0135	0.4287	0.062*
H34B	−0.1694	0.0117	0.3694	0.062*
C35	−0.0189 (3)	0.0162 (2)	0.2212 (2)	0.0411 (9)
H35A	−0.0515	0.0513	0.2142	0.062*
H35B	−0.0438	−0.0049	0.2506	0.062*
H35C	−0.0189	−0.0086	0.1902	0.062*
C36	0.0625 (2)	−0.10638 (18)	0.22614 (17)	0.0342 (8)
H36A	0.0753	−0.1473	0.2197	0.051*
H36B	0.0108	−0.0959	0.2080	0.051*
H36C	0.0556	−0.1000	0.2637	0.051*
C37	0.1325 (3)	−0.06145 (19)	0.14311 (16)	0.0359 (8)
H37A	0.0797	−0.0422	0.1330	0.043*
H37B	0.1794	−0.0368	0.1312	0.043*
C38	0.1379 (3)	−0.12106 (18)	0.11623 (15)	0.0333 (8)
O39	0.2076 (2)	−0.14369 (17)	0.10811 (16)	0.0515 (9)
N40	0.0647 (2)	−0.14674 (16)	0.10260 (15)	0.0374 (7)
H40A	0.0650	−0.1808	0.0874	0.045*
H40B	0.0171	−0.1293	0.1090	0.045*
C41	0.2246 (3)	−0.12235 (18)	0.27703 (17)	0.0368 (8)
H41A	0.1986	−0.0963	0.3031	0.044*
H41B	0.1897	−0.1577	0.2746	0.044*
C42	0.3134 (3)	−0.1398 (2)	0.2967 (2)	0.0519 (12)
H42A	0.3424	−0.1620	0.2690	0.062*
H42B	0.3463	−0.1043	0.3036	0.062*
C43	0.3098 (5)	−0.1765 (4)	0.3466 (3)	0.083 (2)
O44	0.2477 (4)	−0.2090 (4)	0.3580 (3)	0.143 (4)
N45	0.3799 (4)	−0.1740 (3)	0.3772 (3)	0.100 (3)
H45A	0.3831	−0.1951	0.4056	0.120*
H45B	0.4215	−0.1512	0.3684	0.120*
C46	0.5533 (3)	−0.03387 (19)	0.2057 (3)	0.0494 (12)
H46A	0.6090	−0.0312	0.1901	0.074*
H46B	0.5242	−0.0679	0.1918	0.074*
H46C	0.5585	−0.0375	0.2437	0.074*
C47	0.4982 (3)	0.0287 (2)	0.1315 (2)	0.0518 (12)
H47A	0.4657	0.0635	0.1230	0.078*
H47B	0.4711	−0.0053	0.1161	0.078*
H47C	0.5548	0.0326	0.1173	0.078*
C48	0.5763 (3)	0.07695 (18)	0.2725 (2)	0.0405 (9)
H48A	0.5425	0.0508	0.2947	0.049*
H48B	0.5735	0.1161	0.2882	0.049*
C49	0.6697 (3)	0.0559 (2)	0.2749 (3)	0.0507 (12)
H49A	0.6921	0.0636	0.3103	0.061*
H49B	0.6713	0.0135	0.2692	0.061*
C50	0.7256 (3)	0.0855 (2)	0.2346 (3)	0.0520 (12)
O51	0.7572 (3)	0.05523 (19)	0.1990 (2)	0.0715 (13)
N52	0.7385 (3)	0.1432 (2)	0.2411 (2)	0.0598 (12)
H52A	0.7711	0.1621	0.2194	0.072*
H52B	0.7142	0.1617	0.2669	0.072*
C53	0.5254 (3)	0.21127 (18)	0.2242 (2)	0.0395 (9)
H53A	0.5428	0.2267	0.2582	0.059*
H53B	0.5140	0.2435	0.2003	0.059*
H53C	0.5702	0.1871	0.2098	0.059*
C54	0.3427 (3)	0.2907 (2)	0.18647 (17)	0.0411 (9)
H54A	0.2932	0.2740	0.1698	0.062*
H54B	0.3930	0.2782	0.1677	0.062*
H54C	0.3390	0.3331	0.1856	0.062*
C55	0.4127 (2)	0.30845 (16)	0.27521 (16)	0.0305 (7)
H55A	0.4647	0.3102	0.2544	0.037*
H55B	0.3900	0.3483	0.2774	0.037*
C56	0.4351 (2)	0.28796 (16)	0.33133 (15)	0.0295 (7)
H56A	0.4436	0.2455	0.3313	0.035*
H56B	0.3882	0.2968	0.3552	0.035*
C57	0.5163 (2)	0.31849 (16)	0.35164 (17)	0.0319 (7)
O58	0.58451 (19)	0.31348 (15)	0.32672 (14)	0.0437 (7)
N59	0.5089 (2)	0.35032 (14)	0.39549 (14)	0.0322 (6)
H59	0.4589	0.3543	0.4092	0.039*
C60	0.2018 (3)	0.32442 (17)	0.26207 (18)	0.0374 (8)
H60A	0.2053	0.3347	0.2246	0.045*
H60B	0.1430	0.3141	0.2697	0.045*
C61	0.2257 (2)	0.37841 (17)	0.29494 (18)	0.0347 (8)
O62	0.2522 (2)	0.37225 (15)	0.34135 (13)	0.0430 (7)
N63	0.2132 (2)	0.43006 (15)	0.2715 (2)	0.0460 (9)
H63A	0.2235	0.4623	0.2885	0.055*
H63B	0.1948	0.4314	0.2393	0.055*
NB1	0.3792 (2)	0.06501 (13)	0.39057 (13)	0.0282 (6)
CB2	0.3684 (2)	0.08812 (15)	0.34154 (14)	0.0252 (6)
H2B	0.4069	0.1139	0.3255	0.030*
NB3	0.29665 (18)	0.06986 (12)	0.31888 (12)	0.0249 (6)
CB4	0.1761 (2)	0.00662 (17)	0.35765 (16)	0.0300 (7)
H4B	0.1402	0.0088	0.3282	0.036*
CB5	0.1517 (3)	−0.02474 (19)	0.40242 (18)	0.0358 (8)
CB6	0.2052 (3)	−0.0283 (2)	0.44749 (18)	0.0396 (9)
CB7	0.2840 (3)	−0.00009 (17)	0.44739 (17)	0.0340 (8)
H7B	0.3202	−0.0024	0.4766	0.041*
CB8	0.3068 (2)	0.03161 (14)	0.40228 (15)	0.0270 (7)
CB9	0.2552 (2)	0.03499 (15)	0.35706 (14)	0.0271 (7)
CB10	0.0657 (3)	−0.0551 (3)	0.4025 (2)	0.0543 (13)
H10A	0.0291	−0.0363	0.4282	0.081*
H10B	0.0728	−0.0960	0.4117	0.081*
H10C	0.0405	−0.0521	0.3678	0.081*
CB11	0.1768 (4)	−0.0619 (3)	0.4962 (2)	0.0688 (18)
H11A	0.1619	−0.1016	0.4863	0.103*
H11B	0.1281	−0.0427	0.5116	0.103*
H11C	0.2223	−0.0628	0.5218	0.103*
CR1	0.4409 (2)	0.08595 (16)	0.42922 (15)	0.0286 (7)
H1R	0.4478	0.0567	0.4577	0.034*
CR2	0.4170 (2)	0.14598 (15)	0.45311 (14)	0.0260 (6)
H2R	0.3805	0.1417	0.4846	0.031*
CR3	0.5059 (2)	0.16825 (15)	0.46778 (16)	0.0291 (7)
H3R	0.5220	0.1525	0.5027	0.035*
CR4	0.5643 (3)	0.14267 (19)	0.4255 (2)	0.0393 (9)
H4R	0.5764	0.1727	0.3984	0.047*
CR5	0.6482 (3)	0.1181 (2)	0.4482 (2)	0.0496 (11)
H5R1	0.6819	0.1015	0.4195	0.060*
H5R2	0.6806	0.1502	0.4640	0.060*
OR6	0.51878 (16)	0.09371 (13)	0.40185 (12)	0.0364 (6)
OR7	0.37831 (17)	0.18087 (11)	0.41363 (11)	0.0301 (5)
H7R	0.3463	0.2050	0.4277	0.045*
OR8	0.6334 (3)	0.07359 (17)	0.48747 (17)	0.0580 (9)
H8R	0.6772	0.0543	0.4920	0.087*
P1	0.52870 (7)	0.26466 (4)	0.52363 (4)	0.0321 (2)
OP2	0.51029 (18)	0.23154 (11)	0.46889 (11)	0.0325 (6)
OP3	0.54431 (18)	0.32961 (11)	0.50279 (11)	0.0322 (5)
OP4	0.4516 (2)	0.26684 (14)	0.55741 (16)	0.0517 (9)
OP5	0.6054 (2)	0.23862 (13)	0.54913 (14)	0.0431 (7)
CPR1	0.5804 (3)	0.37927 (17)	0.42215 (18)	0.0346 (8)
H1P1	0.5619	0.4175	0.4353	0.041*
H1P2	0.6256	0.3860	0.3965	0.041*
CPR2	0.6154 (2)	0.34342 (16)	0.46811 (17)	0.0327 (8)
H2PR	0.6416	0.3069	0.4549	0.039*
CPR3	0.6793 (3)	0.3785 (2)	0.50059 (19)	0.0426 (9)
H3P1	0.7259	0.3903	0.4782	0.064*
H3P2	0.7005	0.3543	0.5291	0.064*
H3P3	0.6521	0.4129	0.5150	0.064*
C1AX	0.1884 (6)	0.1055 (4)	0.1351 (4)	0.050 (2)*	0.55
S1AX	0.1212 (3)	0.10247 (17)	0.08382 (15)	0.0797 (8)*	0.55
N1AX	0.2338 (6)	0.1077 (4)	0.1711 (4)	0.040 (2)*	0.55
S2AX	0.2350 (2)	0.10239 (13)	0.15723 (14)	0.0384 (7)*	0.45
N2AX	0.3709 (8)	0.1631 (6)	0.1057 (5)	0.067 (3)*	0.45
C2AX	0.3141 (8)	0.1387 (6)	0.1282 (5)	0.056 (3)*	0.45
O1AC	0.4818 (5)	0.4124 (4)	0.1504 (3)	0.119 (2)*
C1AC	0.4401 (7)	0.4307 (4)	0.1115 (4)	0.093 (2)*
C2AC	0.3518 (9)	0.4495 (7)	0.1178 (6)	0.140 (4)*
H2A1	0.3328	0.4406	0.1532	0.210*
H2A2	0.3166	0.4290	0.0925	0.210*
H2A3	0.3477	0.4913	0.1117	0.210*
C3AC	0.4726 (8)	0.4340 (5)	0.0597 (5)	0.108 (3)*
H3A1	0.5317	0.4448	0.0610	0.161*
H3A2	0.4415	0.4633	0.0399	0.161*
H3A3	0.4668	0.3962	0.0426	0.161*
OW1	0.1891 (4)	0.2872 (2)	0.6677 (2)	0.0749 (13)
H1W1	0.2312	0.2580	0.6683	0.112*
H1W2	0.1355	0.2692	0.6650	0.112*
OW2	0.2835 (3)	0.25573 (18)	0.57493 (18)	0.0600 (10)
H2W1	0.2930	0.2206	0.5937	0.090*
H2W2	0.3358	0.2711	0.5637	0.090*
OW3	0.2780 (3)	0.26358 (17)	0.46453 (15)	0.0509 (9)
H3W1	0.2222	0.2619	0.4515	0.076*
H3W2	0.2780	0.2529	0.5005	0.076*
OW4	0.3431 (3)	0.37704 (19)	0.44183 (19)	0.0557 (10)
H4W1	0.3225	0.3395	0.4505	0.084*
H4W2	0.3138	0.3912	0.4120	0.084*
OW5	0.6174 (4)	0.1281 (3)	0.5884 (2)	0.0519 (17)
H5W1	0.5658	0.1484	0.5844	0.078*
H5W2	0.6612	0.1502	0.5728	0.078*
OW6A	−0.1342 (4)	−0.0628 (3)	0.3286 (3)	0.0891 (17)
H6W1	−0.1768	−0.0592	0.3545	0.134*
H6W2	−0.1300	−0.1024	0.3182	0.134*
OW8	−0.0919 (8)	−0.1674 (3)	0.3771 (5)	0.166 (5)
H8W1	−0.1157	−0.2017	0.3917	0.249*
H8W2	−0.0554	−0.1501	0.4021	0.249*
OW9	0.2851 (14)	0.4947 (9)	0.4043 (8)	0.144 (6)*	0.50
OW11	0.2204 (13)	0.1876 (9)	0.0851 (8)	0.141 (6)*	0.50
OW12	0.7577 (7)	−0.0160 (5)	0.4893 (4)	0.081 (3)*	0.50
OW17	0.8244 (13)	0.0891 (9)	0.1170 (8)	0.142 (6)*	0.50
O2AC	0.482 (2)	0.2867 (17)	0.0556 (15)	0.133 (11)*	0.25
C4AC	0.4554 (18)	0.2401 (12)	0.0363 (11)	0.070 (6)*	0.25
C5AC	0.428 (2)	0.1964 (13)	0.0773 (12)	0.070 (6)*	0.25
C6AC	0.431 (4)	0.234 (2)	−0.023 (2)	0.134 (16)*	0.25
O3AC	0.0564 (11)	0.0114 (7)	0.0462 (7)	0.105 (4)*	0.45
C7AC	0.0094 (15)	0.0511 (10)	0.0645 (9)	0.095 (5)*	0.45
C8AC	−0.0889 (15)	0.0368 (10)	0.0829 (9)	0.092 (5)*	0.45
C9AC	0.025 (3)	0.1075 (17)	0.0710 (16)	0.151 (11)*	0.45

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0196 (2)	0.0231 (2)	0.0282 (2)	−0.00061 (16)	−0.00081 (16)	−0.00437 (16)
C1	0.0239 (15)	0.0271 (15)	0.0293 (17)	0.0030 (12)	−0.0048 (13)	−0.0044 (13)
C2	0.0247 (16)	0.0327 (17)	0.0378 (18)	0.0035 (13)	−0.0036 (14)	−0.0014 (15)
C3	0.0221 (16)	0.0359 (18)	0.0375 (18)	0.0021 (13)	−0.0021 (14)	−0.0058 (15)
C4	0.0219 (14)	0.0331 (16)	0.0308 (16)	−0.0007 (13)	−0.0029 (12)	−0.0025 (15)
C5	0.0222 (15)	0.0338 (17)	0.0378 (19)	−0.0043 (13)	−0.0021 (14)	−0.0065 (15)
C6	0.0218 (15)	0.0319 (17)	0.0306 (16)	−0.0063 (13)	−0.0024 (13)	−0.0049 (14)
C7	0.0281 (17)	0.0314 (17)	0.0314 (17)	−0.0051 (14)	0.0011 (14)	−0.0054 (14)
C8	0.0241 (15)	0.0291 (16)	0.0376 (17)	−0.0055 (14)	−0.0016 (14)	−0.0067 (14)
C9	0.0260 (16)	0.0277 (15)	0.0360 (17)	−0.0043 (13)	0.0015 (14)	−0.0079 (13)
C10	0.0263 (17)	0.0239 (15)	0.044 (2)	−0.0006 (13)	0.0024 (15)	−0.0088 (14)
C11	0.0262 (16)	0.0290 (17)	0.0372 (19)	0.0015 (13)	0.0031 (14)	−0.0069 (14)
C12	0.0264 (17)	0.0297 (17)	0.057 (3)	−0.0018 (14)	0.0100 (17)	−0.0130 (17)
C13	0.0223 (16)	0.0295 (17)	0.054 (2)	−0.0014 (13)	0.0060 (16)	−0.0067 (16)
C14	0.0217 (15)	0.0292 (16)	0.0352 (17)	−0.0021 (13)	0.0061 (13)	−0.0059 (14)
C15	0.0294 (17)	0.0271 (16)	0.0334 (18)	−0.0025 (13)	0.0035 (14)	−0.0028 (13)
C16	0.0295 (16)	0.0216 (14)	0.0291 (15)	−0.0008 (12)	−0.0003 (14)	−0.0006 (12)
C17	0.0308 (16)	0.0227 (14)	0.0328 (17)	−0.0004 (12)	−0.0008 (14)	0.0014 (13)
C18	0.0280 (16)	0.0246 (15)	0.0363 (17)	0.0018 (13)	−0.0056 (14)	−0.0001 (13)
C19	0.0280 (16)	0.0255 (14)	0.0319 (16)	0.0050 (12)	−0.0030 (14)	−0.0010 (13)
C20	0.0238 (15)	0.0279 (16)	0.0314 (17)	0.0026 (12)	−0.0028 (13)	−0.0039 (13)
N21	0.0216 (13)	0.0276 (13)	0.0265 (13)	0.0012 (10)	−0.0033 (11)	−0.0032 (11)
N22	0.0196 (13)	0.0303 (14)	0.0333 (15)	−0.0024 (11)	−0.0027 (12)	−0.0064 (11)
N23	0.0249 (14)	0.0251 (13)	0.0347 (15)	−0.0020 (11)	0.0028 (12)	−0.0067 (11)
N24	0.0236 (13)	0.0249 (12)	0.0272 (14)	0.0029 (10)	−0.0020 (11)	0.0004 (11)
C25	0.0279 (18)	0.038 (2)	0.055 (2)	0.0114 (16)	−0.0006 (17)	−0.0070 (18)
C26	0.0256 (18)	0.050 (2)	0.046 (2)	0.0027 (16)	−0.0104 (17)	0.0057 (18)
C27	0.028 (2)	0.126 (6)	0.053 (3)	−0.002 (3)	−0.015 (2)	0.029 (3)
O28	0.054 (3)	0.405 (17)	0.369 (15)	−0.099 (6)	−0.115 (6)	0.327 (15)
N29	0.064 (3)	0.063 (3)	0.117 (5)	0.031 (3)	−0.050 (3)	−0.018 (3)
C30	0.0234 (16)	0.044 (2)	0.044 (2)	0.0004 (15)	0.0050 (15)	−0.0007 (16)
C31	0.030 (2)	0.067 (3)	0.052 (3)	−0.002 (2)	0.0013 (19)	−0.005 (2)
C32	0.0294 (19)	0.056 (3)	0.058 (3)	−0.0109 (19)	0.0084 (18)	−0.010 (2)
O33	0.065 (2)	0.057 (2)	0.064 (2)	−0.0157 (19)	−0.001 (2)	−0.0050 (18)
N34	0.052 (2)	0.047 (2)	0.057 (2)	−0.0215 (18)	0.0206 (19)	−0.0243 (19)
C35	0.0258 (18)	0.046 (2)	0.052 (2)	−0.0006 (15)	−0.0066 (17)	−0.0153 (19)
C36	0.0265 (16)	0.0391 (19)	0.0371 (18)	−0.0088 (14)	0.0006 (15)	−0.0057 (15)
C37	0.036 (2)	0.0381 (19)	0.0332 (19)	−0.0079 (16)	−0.0006 (16)	−0.0089 (15)
C38	0.0314 (18)	0.0397 (19)	0.0287 (17)	−0.0053 (15)	0.0011 (14)	−0.0092 (15)
O39	0.0325 (15)	0.063 (2)	0.059 (2)	−0.0004 (14)	0.0043 (14)	−0.0314 (17)
N40	0.0334 (16)	0.0357 (16)	0.0430 (18)	−0.0024 (13)	−0.0024 (14)	−0.0108 (14)
C41	0.036 (2)	0.0328 (18)	0.041 (2)	−0.0061 (16)	−0.0042 (17)	−0.0018 (15)
C42	0.040 (2)	0.050 (3)	0.065 (3)	−0.011 (2)	−0.016 (2)	0.006 (2)
C43	0.069 (4)	0.092 (5)	0.087 (5)	−0.037 (4)	−0.047 (4)	0.038 (4)
O44	0.091 (4)	0.173 (7)	0.164 (6)	−0.084 (4)	−0.076 (4)	0.123 (6)
N45	0.080 (4)	0.098 (5)	0.122 (6)	−0.037 (4)	−0.062 (4)	0.048 (4)
C46	0.0278 (19)	0.0304 (19)	0.090 (4)	0.0016 (16)	0.004 (2)	−0.016 (2)
C47	0.048 (2)	0.051 (2)	0.057 (3)	−0.009 (2)	0.018 (2)	−0.019 (2)
C48	0.0250 (17)	0.0337 (18)	0.063 (3)	−0.0007 (14)	−0.0032 (17)	−0.0080 (17)
C49	0.029 (2)	0.037 (2)	0.086 (4)	0.0008 (16)	−0.007 (2)	−0.003 (2)
C50	0.0221 (17)	0.046 (2)	0.088 (4)	0.0002 (17)	0.000 (2)	−0.010 (2)
O51	0.046 (2)	0.054 (2)	0.115 (4)	0.0022 (17)	0.018 (2)	−0.014 (2)
N52	0.0352 (19)	0.050 (2)	0.094 (4)	−0.0105 (17)	0.003 (2)	−0.003 (2)
C53	0.0321 (19)	0.0314 (18)	0.055 (2)	−0.0043 (15)	0.0126 (18)	−0.0071 (17)
C54	0.052 (2)	0.036 (2)	0.035 (2)	−0.0061 (18)	−0.0058 (18)	0.0046 (16)
C55	0.0280 (16)	0.0245 (15)	0.0391 (19)	−0.0024 (13)	−0.0033 (14)	−0.0004 (14)
C56	0.0274 (16)	0.0269 (16)	0.0342 (17)	−0.0045 (13)	−0.0040 (14)	−0.0018 (13)
C57	0.0272 (17)	0.0255 (16)	0.043 (2)	−0.0029 (13)	−0.0045 (15)	0.0014 (14)
O58	0.0287 (14)	0.0474 (17)	0.0549 (18)	−0.0067 (12)	0.0063 (13)	−0.0122 (14)
N59	0.0266 (15)	0.0309 (14)	0.0390 (17)	−0.0039 (12)	−0.0049 (13)	0.0005 (13)
C60	0.0371 (19)	0.0281 (16)	0.047 (2)	0.0049 (14)	−0.0085 (17)	0.0027 (16)
C61	0.0195 (15)	0.0305 (17)	0.054 (2)	0.0028 (13)	0.0030 (16)	−0.0014 (16)
O62	0.0368 (16)	0.0472 (16)	0.0450 (16)	0.0046 (12)	−0.0020 (12)	−0.0080 (13)
N63	0.0359 (18)	0.0255 (15)	0.077 (3)	0.0056 (13)	−0.0073 (18)	0.0012 (16)
NB1	0.0255 (14)	0.0215 (12)	0.0377 (16)	−0.0029 (11)	−0.0049 (12)	0.0003 (11)
CB2	0.0218 (14)	0.0210 (14)	0.0328 (16)	0.0004 (12)	−0.0029 (12)	−0.0027 (13)
NB3	0.0191 (12)	0.0227 (12)	0.0329 (15)	0.0004 (10)	−0.0035 (11)	−0.0027 (11)
CB4	0.0216 (15)	0.0340 (17)	0.0342 (18)	−0.0039 (13)	−0.0019 (13)	−0.0028 (14)
CB5	0.0272 (17)	0.0380 (19)	0.042 (2)	−0.0065 (15)	0.0006 (16)	0.0018 (16)
CB6	0.036 (2)	0.041 (2)	0.042 (2)	−0.0061 (17)	−0.0017 (17)	0.0090 (17)
CB7	0.0301 (18)	0.0316 (17)	0.040 (2)	−0.0025 (14)	−0.0091 (15)	0.0024 (15)
CB8	0.0260 (16)	0.0193 (14)	0.0357 (18)	−0.0004 (12)	−0.0042 (14)	−0.0044 (13)
CB9	0.0243 (16)	0.0249 (15)	0.0321 (16)	−0.0001 (12)	−0.0037 (13)	−0.0044 (12)
CB10	0.035 (2)	0.079 (3)	0.049 (3)	−0.024 (2)	−0.003 (2)	0.016 (2)
CB11	0.055 (3)	0.099 (5)	0.052 (3)	−0.030 (3)	−0.009 (2)	0.032 (3)
CR1	0.0235 (15)	0.0253 (15)	0.0370 (17)	−0.0023 (13)	−0.0083 (13)	−0.0012 (14)
CR2	0.0211 (14)	0.0263 (15)	0.0305 (17)	−0.0011 (12)	−0.0038 (13)	−0.0026 (13)
CR3	0.0241 (15)	0.0234 (15)	0.0398 (19)	−0.0033 (12)	−0.0100 (14)	−0.0016 (13)
CR4	0.0268 (18)	0.0359 (19)	0.055 (2)	−0.0054 (15)	−0.0007 (17)	−0.0120 (18)
CR5	0.034 (2)	0.051 (3)	0.063 (3)	0.0032 (19)	−0.014 (2)	−0.011 (2)
OR6	0.0213 (11)	0.0397 (14)	0.0481 (15)	−0.0009 (11)	−0.0047 (11)	−0.0172 (13)
OR7	0.0287 (12)	0.0251 (11)	0.0365 (13)	0.0031 (10)	−0.0066 (10)	−0.0016 (10)
OR8	0.062 (2)	0.0466 (18)	0.065 (2)	0.0115 (16)	−0.0195 (19)	−0.0022 (16)
P1	0.0345 (5)	0.0239 (4)	0.0379 (5)	−0.0021 (3)	−0.0016 (4)	−0.0022 (4)
OP2	0.0357 (14)	0.0233 (11)	0.0385 (14)	−0.0041 (10)	−0.0099 (11)	−0.0007 (10)
OP3	0.0341 (13)	0.0237 (11)	0.0389 (14)	−0.0021 (10)	0.0013 (11)	−0.0008 (10)
OP4	0.058 (2)	0.0340 (15)	0.063 (2)	0.0029 (14)	0.0233 (17)	0.0087 (14)
OP5	0.0469 (17)	0.0304 (13)	0.0520 (17)	−0.0051 (12)	−0.0185 (14)	−0.0005 (13)
CPR1	0.0307 (18)	0.0274 (16)	0.046 (2)	−0.0096 (14)	−0.0050 (16)	0.0007 (15)
CPR2	0.0279 (17)	0.0267 (16)	0.044 (2)	−0.0036 (13)	−0.0028 (16)	0.0004 (14)
CPR3	0.041 (2)	0.042 (2)	0.046 (2)	−0.0119 (17)	−0.0083 (18)	−0.0025 (18)
OW1	0.074 (3)	0.072 (3)	0.079 (3)	0.001 (2)	0.007 (3)	−0.009 (3)
OW2	0.060 (2)	0.049 (2)	0.072 (2)	0.0047 (17)	−0.0105 (19)	0.0070 (17)
OW3	0.061 (2)	0.0445 (19)	0.0473 (18)	0.0127 (18)	−0.0029 (17)	−0.0025 (15)
OW4	0.046 (2)	0.058 (2)	0.062 (3)	0.0057 (18)	0.0044 (19)	0.000 (2)
OW5	0.035 (3)	0.057 (4)	0.064 (4)	0.000 (3)	−0.003 (3)	0.014 (3)
OW6A	0.083 (3)	0.088 (3)	0.096 (4)	0.007 (3)	−0.028 (3)	−0.045 (3)
OW8	0.168 (9)	0.087 (5)	0.243 (12)	0.032 (5)	−0.109 (9)	−0.048 (6)

Geometric parameters (Å, º)

Co—N21	1.889 (3)	N52—H52B	0.8600
Co—N24	1.898 (3)	C53—H53A	0.9600
Co—N22	1.920 (3)	C53—H53B	0.9600
Co—N23	1.922 (4)	C53—H53C	0.9600
Co—N1AX	1.941 (10)	C54—H54A	0.9600
Co—NB3	1.994 (4)	C54—H54B	0.9600
Co—S2AX	2.250 (4)	C54—H54C	0.9600
C1—N21	1.499 (5)	C55—C56	1.524 (6)
C1—C20	1.538 (5)	C55—H55A	0.9700
C1—C19	1.550 (5)	C55—H55B	0.9700
C1—C2	1.582 (5)	C56—C57	1.535 (5)
C2—C25	1.528 (6)	C56—H56A	0.9700
C2—C26	1.559 (6)	C56—H56B	0.9700
C2—C3	1.565 (5)	C57—O58	1.245 (5)
C3—C4	1.508 (5)	C57—N59	1.320 (5)
C3—C30	1.555 (6)	N59—CPR1	1.461 (5)
C3—H3	0.9800	N59—H59	0.8600
C4—N21	1.288 (5)	C60—C61	1.520 (6)
C4—C5	1.449 (5)	C60—H60A	0.9700
C5—C6	1.373 (5)	C60—H60B	0.9700
C5—C35	1.517 (5)	C61—O62	1.244 (6)
C6—N22	1.389 (4)	C61—N63	1.322 (6)
C6—C7	1.541 (5)	N63—H63A	0.8600
C7—C36	1.538 (5)	N63—H63B	0.8600
C7—C8	1.552 (5)	NB1—CB2	1.348 (5)
C7—C37	1.570 (6)	NB1—CB8	1.394 (5)
C8—C9	1.512 (5)	NB1—CR1	1.449 (4)
C8—C41	1.537 (6)	CB2—NB3	1.327 (4)
C8—H8	0.9800	CB2—H2B	0.9300
C9—N22	1.346 (5)	NB3—CB9	1.401 (5)
C9—C10	1.383 (5)	CB4—CB5	1.383 (6)
C10—C11	1.389 (5)	CB4—CB9	1.397 (5)
C10—H10	0.9300	CB4—H4B	0.9300
C11—N23	1.342 (5)	CB5—CB6	1.411 (6)
C11—C12	1.521 (5)	CB5—CB10	1.513 (6)
C12—C46	1.514 (6)	CB6—CB7	1.390 (6)
C12—C47	1.541 (8)	CB6—CB11	1.507 (7)
C12—C13	1.544 (5)	CB7—CB8	1.387 (6)
C13—C14	1.530 (5)	CB7—H7B	0.9300
C13—C48	1.534 (7)	CB8—CB9	1.396 (5)
C13—H13	0.9800	CB10—H10A	0.9600
C14—C15	1.371 (5)	CB10—H10B	0.9600
C14—N23	1.392 (5)	CB10—H10C	0.9600
C15—C16	1.430 (5)	CB11—H11A	0.9600
C15—C53	1.524 (5)	CB11—H11B	0.9600
C16—N24	1.311 (5)	CB11—H11C	0.9600
C16—C17	1.555 (5)	CR1—OR6	1.413 (5)
C17—C54	1.544 (6)	CR1—CR2	1.530 (5)
C17—C55	1.546 (5)	CR1—H1R	0.9800
C17—C18	1.564 (5)	CR2—OR7	1.404 (4)
C18—C19	1.532 (5)	CR2—CR3	1.527 (5)
C18—C60	1.534 (5)	CR2—H2R	0.9800
C18—H18	0.9800	CR3—OP2	1.433 (4)
C19—N24	1.483 (4)	CR3—CR4	1.516 (6)
C19—H19	0.9800	CR3—H3R	0.9800
C20—H20A	0.9600	CR4—OR6	1.445 (5)
C20—H20B	0.9600	CR4—CR5	1.539 (6)
C20—H20C	0.9600	CR4—H4R	0.9800
C25—H25A	0.9600	CR5—OR8	1.427 (7)
C25—H25B	0.9600	CR5—H5R1	0.9700
C25—H25C	0.9600	CR5—H5R2	0.9700
C26—C27	1.537 (6)	OR7—H7R	0.8200
C26—H26A	0.9700	OR8—H8R	0.8200
C26—H26B	0.9700	P1—OP4	1.477 (4)
C27—O28	1.121 (9)	P1—OP5	1.484 (3)
C27—N29	1.280 (9)	P1—OP3	1.578 (3)
N29—H29A	0.8600	P1—OP2	1.591 (3)
N29—H29B	0.8600	OP3—CPR2	1.449 (5)
C30—C31	1.522 (6)	OP5—H5W1	2.3094
C30—H30A	0.9700	CPR1—CPR2	1.513 (6)
C30—H30B	0.9700	CPR1—H1P1	0.9700
C31—C32	1.514 (8)	CPR1—H1P2	0.9700
C31—H31A	0.9700	CPR2—CPR3	1.516 (5)
C31—H31B	0.9700	CPR2—H2PR	0.9800
C32—N34	1.254 (7)	CPR3—H3P1	0.9600
C32—O33	1.308 (7)	CPR3—H3P2	0.9600
N34—H34A	0.8600	CPR3—H3P3	0.9600
N34—H34B	0.8600	C1AX—S2AX	0.921 (10)
C35—H35A	0.9600	C1AX—N1AX	1.150 (14)
C35—H35B	0.9600	C1AX—S1AX	1.666 (11)
C35—H35C	0.9600	S1AX—C9AC	1.54 (4)
C36—H36A	0.9600	S1AX—C7AC	2.16 (2)
C36—H36B	0.9600	N1AX—C2AX	1.799 (16)
C36—H36C	0.9600	S2AX—C2AX	1.657 (14)
C37—C38	1.510 (6)	N2AX—C2AX	1.190 (18)
C37—H37A	0.9700	N2AX—C5AC	1.37 (3)
C37—H37B	0.9700	O1AC—C1AC	1.246 (12)
C38—O39	1.225 (5)	C1AC—C3AC	1.398 (15)
C38—N40	1.331 (5)	C1AC—C2AC	1.459 (17)
N40—H40A	0.8600	C2AC—H2A1	0.9602
N40—H40B	0.8600	C2AC—H2A2	0.9602
C41—C42	1.528 (7)	C2AC—H2A3	0.9602
C41—H41A	0.9700	C3AC—H3A1	0.9600
C41—H41B	0.9700	C3AC—H3A2	0.9600
C42—C43	1.504 (9)	C3AC—H3A3	0.9600
C42—H42A	0.9700	OW1—H1W1	0.9352
C42—H42B	0.9700	OW1—H1W2	0.9352
C43—O44	1.253 (8)	OW2—H2W1	0.9352
C43—N45	1.343 (8)	OW2—H2W2	0.9352
N45—H45A	0.8600	OW3—H3W1	0.9352
N45—H45B	0.8600	OW3—H3W2	0.9352
C46—H46A	0.9600	OW4—H4W1	0.9352
C46—H46B	0.9600	OW4—H4W2	0.9352
C46—H46C	0.9600	OW5—H5W1	0.9352
C47—H47A	0.9600	OW5—H5W2	0.9352
C47—H47B	0.9600	OW6A—H6W1	0.9352
C47—H47C	0.9600	OW6A—H6W2	0.9352
C48—C49	1.541 (6)	OW8—H8W1	0.9352
C48—H48A	0.9700	OW8—H8W2	0.9352
C48—H48B	0.9700	O2AC—C4AC	1.23 (4)
C49—C50	1.496 (8)	C4AC—C6AC	1.55 (6)
C49—H49A	0.9700	C4AC—C5AC	1.49 (4)
C49—H49B	0.9700	O3AC—C7AC	1.25 (3)
C50—O51	1.229 (7)	C7AC—C9AC	1.31 (4)
C50—N52	1.332 (7)	C7AC—C8AC	1.64 (3)
N52—H52A	0.8600
N21—Co—N24	83.15 (13)	H47A—C47—H47B	109.5
N21—Co—N22	90.41 (14)	C12—C47—H47C	109.4
N24—Co—N22	172.15 (13)	H47A—C47—H47C	109.5
N21—Co—N23	173.05 (13)	H47B—C47—H47C	109.5
N24—Co—N23	90.05 (13)	C13—C48—C49	117.4 (4)
N22—Co—N23	96.48 (13)	C13—C48—H48A	108.0
N21—Co—N1AX	87.0 (3)	C49—C48—H48A	107.8
N24—Co—N1AX	87.2 (3)	C13—C48—H48B	108.1
N22—Co—N1AX	87.9 (3)	C49—C48—H48B	108.0
N23—Co—N1AX	94.0 (3)	H48A—C48—H48B	107.2
N21—Co—NB3	91.46 (13)	C50—C49—C48	113.1 (4)
N24—Co—NB3	95.49 (13)	C50—C49—H49A	108.9
N22—Co—NB3	89.14 (13)	C48—C49—H49A	109.1
N23—Co—NB3	87.80 (14)	C50—C49—H49B	108.9
N1AX—Co—NB3	176.7 (3)	C48—C49—H49B	109.0
N21—Co—S2AX	91.25 (13)	H49A—C49—H49B	107.7
N24—Co—S2AX	91.24 (12)	O51—C50—N52	124.9 (5)
N22—Co—S2AX	84.39 (12)	O51—C50—C49	118.6 (5)
N23—Co—S2AX	90.28 (14)	N52—C50—C49	116.4 (5)
N1AX—Co—S2AX	5.5 (3)	C50—N52—H52A	120.1
NB3—Co—S2AX	173.01 (11)	C50—N52—H52B	119.9
N21—C1—C20	110.5 (3)	H52A—N52—H52B	120.0
N21—C1—C19	102.2 (3)	C15—C53—H53A	109.5
C20—C1—C19	109.5 (3)	C15—C53—H53B	109.4
N21—C1—C2	101.2 (3)	H53A—C53—H53B	109.5
C20—C1—C2	113.5 (3)	C15—C53—H53C	109.5
C19—C1—C2	118.8 (3)	H53A—C53—H53C	109.5
C25—C2—C26	110.3 (3)	H53B—C53—H53C	109.5
C25—C2—C3	113.1 (3)	C17—C54—H54A	109.5
C26—C2—C3	107.5 (3)	C17—C54—H54B	109.5
C25—C2—C1	114.5 (3)	H54A—C54—H54B	109.5
C26—C2—C1	109.3 (3)	C17—C54—H54C	109.5
C3—C2—C1	101.6 (3)	H54A—C54—H54C	109.5
C4—C3—C30	108.7 (3)	H54B—C54—H54C	109.5
C4—C3—C2	101.1 (3)	C56—C55—C17	115.8 (3)
C30—C3—C2	119.6 (3)	C56—C55—H55A	108.4
C4—C3—H3	109.0	C17—C55—H55A	108.3
C30—C3—H3	108.9	C56—C55—H55B	108.3
C2—C3—H3	109.0	C17—C55—H55B	108.3
N21—C4—C5	125.1 (3)	H55A—C55—H55B	107.4
N21—C4—C3	111.7 (3)	C55—C56—C57	111.2 (3)
C5—C4—C3	123.2 (3)	C55—C56—H56A	109.4
C6—C5—C4	120.6 (3)	C57—C56—H56A	109.4
C6—C5—C35	122.6 (3)	C55—C56—H56B	109.4
C4—C5—C35	116.8 (3)	C57—C56—H56B	109.4
C5—C6—N22	124.4 (3)	H56A—C56—H56B	108.0
C5—C6—C7	126.6 (3)	O58—C57—N59	123.0 (4)
N22—C6—C7	108.9 (3)	O58—C57—C56	120.3 (4)
C36—C7—C6	116.2 (3)	N59—C57—C56	116.7 (3)
C36—C7—C8	112.7 (3)	C57—N59—CPR1	124.0 (3)
C6—C7—C8	100.8 (3)	C57—N59—H59	118.1
C36—C7—C37	111.3 (3)	CPR1—N59—H59	117.9
C6—C7—C37	105.2 (3)	C61—C60—C18	114.2 (3)
C8—C7—C37	110.0 (3)	C61—C60—H60A	108.8
C9—C8—C41	111.4 (3)	C18—C60—H60A	108.8
C9—C8—C7	101.3 (3)	C61—C60—H60B	108.7
C41—C8—C7	113.7 (3)	C18—C60—H60B	108.6
C9—C8—H8	110.0	H60A—C60—H60B	107.6
C41—C8—H8	110.0	O62—C61—N63	124.4 (4)
C7—C8—H8	110.1	O62—C61—C60	120.0 (4)
N22—C9—C10	125.8 (3)	N63—C61—C60	115.5 (4)
N22—C9—C8	110.4 (3)	C61—N63—H63A	120.1
C10—C9—C8	123.7 (3)	C61—N63—H63B	119.9
C9—C10—C11	125.7 (3)	H63A—N63—H63B	120.0
C9—C10—H10	117.2	CB2—NB1—CB8	107.5 (3)
C11—C10—H10	117.1	CB2—NB1—CR1	124.6 (3)
N23—C11—C10	125.2 (3)	CB8—NB1—CR1	125.4 (3)
N23—C11—C12	111.1 (3)	NB3—CB2—NB1	112.2 (3)
C10—C11—C12	123.6 (3)	NB3—CB2—H2B	124.0
C46—C12—C11	113.1 (4)	NB1—CB2—H2B	123.9
C46—C12—C47	109.4 (4)	CB2—NB3—CB9	106.0 (3)
C11—C12—C47	107.0 (4)	CB2—NB3—Co	121.8 (3)
C46—C12—C13	116.9 (4)	CB9—NB3—Co	132.2 (2)
C11—C12—C13	100.7 (3)	CB5—CB4—CB9	119.3 (4)
C47—C12—C13	109.1 (4)	CB5—CB4—H4B	120.3
C14—C13—C48	107.2 (3)	CB9—CB4—H4B	120.3
C14—C13—C12	102.0 (3)	CB4—CB5—CB6	121.1 (4)
C48—C13—C12	117.8 (4)	CB4—CB5—CB10	118.7 (4)
C14—C13—H13	109.7	CB6—CB5—CB10	120.2 (4)
C48—C13—H13	109.8	CB7—CB6—CB5	120.1 (4)
C12—C13—H13	109.8	CB7—CB6—CB11	119.7 (4)
C15—C14—N23	126.7 (3)	CB5—CB6—CB11	120.2 (4)
C15—C14—C13	124.8 (3)	CB8—CB7—CB6	117.9 (4)
N23—C14—C13	108.3 (3)	CB8—CB7—H7B	121.1
C14—C15—C16	121.2 (3)	CB6—CB7—H7B	121.0
C14—C15—C53	118.4 (3)	CB7—CB8—CB9	122.8 (3)
C16—C15—C53	120.3 (3)	CB7—CB8—NB1	131.5 (3)
N24—C16—C15	122.9 (3)	CB9—CB8—NB1	105.7 (3)
N24—C16—C17	110.5 (3)	CB8—CB9—CB4	118.8 (3)
C15—C16—C17	126.5 (3)	CB8—CB9—NB3	108.5 (3)
C54—C17—C55	109.0 (3)	CB4—CB9—NB3	132.7 (3)
C54—C17—C16	106.6 (3)	CB5—CB10—H10A	109.5
C55—C17—C16	117.1 (3)	CB5—CB10—H10B	109.4
C54—C17—C18	111.7 (3)	H10A—CB10—H10B	109.5
C55—C17—C18	111.8 (3)	CB5—CB10—H10C	109.5
C16—C17—C18	100.4 (3)	H10A—CB10—H10C	109.5
C19—C18—C60	114.2 (3)	H10B—CB10—H10C	109.5
C19—C18—C17	102.3 (3)	CB6—CB11—H11A	109.6
C60—C18—C17	116.7 (3)	CB6—CB11—H11B	109.3
C19—C18—H18	107.7	H11A—CB11—H11B	109.5
C60—C18—H18	107.7	CB6—CB11—H11C	109.5
C17—C18—H18	107.7	H11A—CB11—H11C	109.5
N24—C19—C18	102.5 (3)	H11B—CB11—H11C	109.5
N24—C19—C1	106.5 (3)	OR6—CR1—NB1	107.0 (3)
C18—C19—C1	122.0 (3)	OR6—CR1—CR2	107.0 (3)
N24—C19—H19	108.4	NB1—CR1—CR2	112.9 (3)
C18—C19—H19	108.4	OR6—CR1—H1R	109.9
C1—C19—H19	108.3	NB1—CR1—H1R	110.0
C1—C20—H20A	109.4	CR2—CR1—H1R	110.0
C1—C20—H20B	109.5	OR7—CR2—CR3	112.3 (3)
H20A—C20—H20B	109.5	OR7—CR2—CR1	109.1 (3)
C1—C20—H20C	109.5	CR3—CR2—CR1	99.4 (3)
H20A—C20—H20C	109.5	OR7—CR2—H2R	111.8
H20B—C20—H20C	109.5	CR3—CR2—H2R	111.8
C4—N21—C1	113.2 (3)	CR1—CR2—H2R	111.8
C4—N21—Co	129.5 (3)	OP2—CR3—CR4	111.4 (3)
C1—N21—Co	116.9 (2)	OP2—CR3—CR2	112.2 (3)
C9—N22—C6	110.4 (3)	CR4—CR3—CR2	104.9 (3)
C9—N22—Co	122.7 (2)	OP2—CR3—H3R	109.4
C6—N22—Co	126.1 (2)	CR4—CR3—H3R	109.4
C11—N23—C14	110.5 (3)	CR2—CR3—H3R	109.4
C11—N23—Co	123.3 (3)	OR6—CR4—CR3	106.4 (3)
C14—N23—Co	126.2 (2)	OR6—CR4—CR5	107.3 (4)
C16—N24—C19	111.8 (3)	CR3—CR4—CR5	113.3 (4)
C16—N24—Co	132.6 (2)	OR6—CR4—H4R	109.9
C19—N24—Co	114.1 (2)	CR3—CR4—H4R	109.9
C2—C25—H25A	109.5	CR5—CR4—H4R	110.0
C2—C25—H25B	109.5	OR8—CR5—CR4	111.8 (4)
H25A—C25—H25B	109.5	OR8—CR5—H5R1	109.3
C2—C25—H25C	109.4	CR4—CR5—H5R1	109.2
H25A—C25—H25C	109.5	OR8—CR5—H5R2	109.3
H25B—C25—H25C	109.5	CR4—CR5—H5R2	109.2
C27—C26—C2	115.0 (4)	H5R1—CR5—H5R2	107.9
C27—C26—H26A	108.5	CR1—OR6—CR4	108.8 (3)
C2—C26—H26A	108.5	CR2—OR7—H7R	109.5
C27—C26—H26B	108.4	CR5—OR8—H8R	109.4
C2—C26—H26B	108.6	OP4—P1—OP5	115.4 (2)
H26A—C26—H26B	107.5	OP4—P1—OP3	106.63 (17)
O28—C27—N29	117.6 (6)	OP5—P1—OP3	112.73 (17)
O28—C27—C26	125.1 (6)	OP4—P1—OP2	111.3 (2)
N29—C27—C26	117.3 (5)	OP5—P1—OP2	109.43 (18)
C27—N29—H29A	120.0	OP3—P1—OP2	100.37 (16)
C27—N29—H29B	120.0	CR3—OP2—P1	119.7 (2)
H29A—N29—H29B	120.0	CPR2—OP3—P1	121.3 (2)
C31—C30—C3	115.2 (4)	P1—OP5—H5W1	107.3
C31—C30—H30A	108.5	N59—CPR1—CPR2	112.8 (3)
C3—C30—H30A	108.6	N59—CPR1—H1P1	109.1
C31—C30—H30B	108.3	CPR2—CPR1—H1P1	109.0
C3—C30—H30B	108.5	N59—CPR1—H1P2	109.0
H30A—C30—H30B	107.5	CPR2—CPR1—H1P2	109.0
C32—C31—C30	110.1 (4)	H1P1—CPR1—H1P2	107.8
C32—C31—H31A	109.8	OP3—CPR2—CPR3	107.4 (4)
C30—C31—H31A	109.7	OP3—CPR2—CPR1	107.1 (3)
C32—C31—H31B	109.7	CPR3—CPR2—CPR1	111.7 (3)
C30—C31—H31B	109.5	OP3—CPR2—H2PR	110.1
H31A—C31—H31B	108.2	CPR3—CPR2—H2PR	110.2
N34—C32—O33	120.8 (5)	CPR1—CPR2—H2PR	110.2
N34—C32—C31	122.3 (5)	CPR2—CPR3—H3P1	109.5
O33—C32—C31	116.9 (4)	CPR2—CPR3—H3P2	109.5
C32—N34—H34A	120.0	H3P1—CPR3—H3P2	109.5
C32—N34—H34B	120.0	CPR2—CPR3—H3P3	109.4
H34A—N34—H34B	120.0	H3P1—CPR3—H3P3	109.5
C5—C35—H35A	109.5	H3P2—CPR3—H3P3	109.5
C5—C35—H35B	109.4	S2AX—C1AX—N1AX	16.0 (6)
H35A—C35—H35B	109.5	S2AX—C1AX—S1AX	164.9 (10)
C5—C35—H35C	109.5	N1AX—C1AX—S1AX	179.0 (10)
H35A—C35—H35C	109.5	C9AC—S1AX—C1AX	140.8 (15)
H35B—C35—H35C	109.5	C9AC—S1AX—C7AC	37.0 (15)
C7—C36—H36A	109.4	C1AX—S1AX—C7AC	135.2 (7)
C7—C36—H36B	109.5	C1AX—N1AX—C2AX	89.0 (9)
H36A—C36—H36B	109.5	C1AX—N1AX—Co	153.9 (8)
C7—C36—H36C	109.5	C2AX—N1AX—Co	116.7 (7)
H36A—C36—H36C	109.5	C1AX—S2AX—C2AX	107.0 (8)
H36B—C36—H36C	109.5	C1AX—S2AX—Co	140.5 (7)
C38—C37—C7	111.2 (3)	C2AX—S2AX—Co	108.3 (5)
C38—C37—H37A	109.5	C2AX—N2AX—C5AC	172.4 (18)
C7—C37—H37A	109.4	N2AX—C2AX—S2AX	177.2 (13)
C38—C37—H37B	109.4	N2AX—C2AX—N1AX	171.4 (13)
C7—C37—H37B	109.4	S2AX—C2AX—N1AX	11.3 (3)
H37A—C37—H37B	108.0	O1AC—C1AC—C3AC	123.8 (10)
O39—C38—N40	123.1 (4)	O1AC—C1AC—C2AC	120.7 (11)
O39—C38—C37	119.8 (4)	C3AC—C1AC—C2AC	115.5 (11)
N40—C38—C37	117.1 (4)	C1AC—C2AC—H2A1	110.1
C38—N40—H40A	119.9	C1AC—C2AC—H2A2	109.4
C38—N40—H40B	120.1	H2A1—C2AC—H2A2	109.5
H40A—N40—H40B	120.0	C1AC—C2AC—H2A3	109.0
C42—C41—C8	113.7 (4)	H2A1—C2AC—H2A3	109.4
C42—C41—H41A	108.8	H2A2—C2AC—H2A3	109.5
C8—C41—H41A	108.8	C1AC—C3AC—H3A1	109.9
C42—C41—H41B	108.9	C1AC—C3AC—H3A2	109.3
C8—C41—H41B	108.8	H3A1—C3AC—H3A2	109.5
H41A—C41—H41B	107.7	C1AC—C3AC—H3A3	109.3
C43—C42—C41	112.1 (5)	H3A1—C3AC—H3A3	109.5
C43—C42—H42A	109.4	H3A2—C3AC—H3A3	109.5
C41—C42—H42A	109.1	H1W1—OW1—H1W2	109.1
C43—C42—H42B	109.1	H2W1—OW2—H2W2	109.1
C41—C42—H42B	109.2	H3W1—OW3—H3W2	109.1
H42A—C42—H42B	107.9	H4W1—OW4—H4W2	109.1
O44—C43—N45	122.0 (6)	H5W1—OW5—H5W2	109.1
O44—C43—C42	122.9 (5)	H6W1—OW6A—H6W2	109.1
N45—C43—C42	115.0 (6)	H8W1—OW8—H8W2	109.1
C43—N45—H45A	119.9	O2AC—C4AC—C6AC	123 (3)
C43—N45—H45B	120.1	O2AC—C4AC—C5AC	113 (3)
H45A—N45—H45B	120.0	C6AC—C4AC—C5AC	123 (3)
C12—C46—H46A	109.5	N2AX—C5AC—C4AC	155 (3)
C12—C46—H46B	109.5	O3AC—C7AC—C9AC	129 (3)
H46A—C46—H46B	109.5	O3AC—C7AC—C8AC	121.1 (19)
C12—C46—H46C	109.4	C9AC—C7AC—C8AC	110 (2)
H46A—C46—H46C	109.5	O3AC—C7AC—S1AX	89.4 (14)
H46B—C46—H46C	109.5	C9AC—C7AC—S1AX	45.0 (19)
C12—C47—H47A	109.5	C8AC—C7AC—S1AX	143.7 (16)
C12—C47—H47B	109.5	C7AC—C9AC—S1AX	98 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N29—H29A···O44^i	0.86	2.14	2.995 (8)	173
N29—H29B···OW8^i	0.86	2.25	3.078 (15)	160
N34—H34A···OW12^ii	0.86	1.99	2.807 (12)	159
N34—H34B···OW6A	0.86	2.05	2.777 (7)	142
N40—H40A···OP4^iii	0.86	2.10	2.954 (5)	171
N40—H40B···OW5^iii	0.86	2.17	2.908 (7)	144
N45—H45A···O2AC^iv	0.86	2.37	2.89 (4)	119
N45—H45B···O1AC^iv	0.86	2.14	3.000 (11)	174
N52—H52A···O28^v	0.86	2.10	2.836 (8)	144
N52—H52B···OW1^vi	0.86	2.05	2.885 (8)	165
N59—H59···OW4	0.86	2.06	2.911 (6)	172
N63—H63A···O51^vii	0.86	2.15	2.962 (6)	158
N63—H63B···OW6A^i	0.86	1.96	2.807 (8)	170
OR7—H7R···OW3	0.82	1.94	2.758 (5)	176
OR8—H8R···OW12	0.82	2.03	2.811 (12)	159
OW1—H1W2···O58^viii	0.94	2.04	2.809 (7)	138
OW2—H2W1···O39^ix	0.94	1.78	2.670 (6)	159
OW2—H2W2···OP4	0.94	1.83	2.685 (6)	152
OW3—H3W1···OP5^viii	0.94	1.83	2.729 (6)	160
OW3—H3W2···OW2	0.94	1.87	2.778 (7)	163
OW4—H4W1···OW3	0.94	1.89	2.820 (6)	177
OW4—H4W2···O62	0.94	2.06	2.900 (6)	148
OW5—H5W1···N40^ix	0.94	2.10	2.908 (7)	144
OW6A—H6W2···OW8	0.94	2.17	2.741 (11)	119

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x−1, y, z; (iii) −x+1/2, −y, z−1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x+1, y, z; (vi) x+1/2, −y+1/2, −z+1; (vii) −x+1, y+1/2, −z+1/2; (viii) x−1/2, −y+1/2, −z+1; (ix) −x+1/2, −y, z+1/2.

(SeCNCbl)

Crystal data

(C63H88CoN14O14PSe)·(C3H6O)·11(H2O)	Dx = 1.266 Mg m^−3
Mr = 1690.59	Synchrotron radiation, λ = 0.71000 Å
Orthorhombic, p212121	Cell parameters from three frames with I>20sigma(I) reflections
a = 15.660 (15) Å	θ = not available–not available°
b = 22.70 (3) Å	µ = 0.70 mm^−1
c = 24.96 (3) Å	T = 100 K
V = 8872 (17) Å^3	Prism, red
Z = 4	0.4 × 0.3 × 0.2 mm
F(000) = 3576

Data collection

Area detector MAR345 Image Plate diffractometer	14415 reflections with I > 2σ(I)
Radiation source: Elettra synchrotron - Trieste, Italy	Rint = 0.040
Si111 monochromator	θmax = 26.0°, θmin = 4.5°
60 frames rotaton 3=B0 phi scans	h = −19→19
17155 measured reflections	k = −28→28
16620 independent reflections	l = −30→30

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.088	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.256	w = 1/[σ^2(Fo^2) + (0.191P)^2 + 6.1134P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 3.937
16620 reflections	Δρmax = 0.87 e Å^−3
1026 parameters	Δρmin = −2.12 e Å^−3
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.036 (14)

Special details

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

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.26992 (4)	0.09176 (3)	0.24147 (3)	0.02367 (17)
C1	0.1525 (3)	0.1791 (2)	0.2841 (2)	0.0267 (10)
C2	0.0558 (3)	0.1934 (3)	0.2729 (2)	0.0319 (11)
C3	0.0149 (3)	0.1309 (3)	0.2767 (2)	0.0319 (11)
H3	−0.0345	0.1287	0.2514	0.038*
C4	0.0856 (3)	0.0926 (3)	0.2560 (2)	0.0305 (10)
C5	0.0738 (3)	0.0344 (3)	0.2332 (2)	0.0308 (11)
C6	0.1412 (4)	−0.0026 (3)	0.2253 (2)	0.0313 (11)
C7	0.1369 (4)	−0.0669 (3)	0.2050 (2)	0.0315 (11)
C8	0.2271 (4)	−0.0899 (2)	0.2221 (2)	0.0328 (11)
H8	0.2502	−0.1171	0.1941	0.039*
C9	0.2785 (3)	−0.0340 (2)	0.2232 (2)	0.0283 (10)
C10	0.3659 (4)	−0.0314 (2)	0.2129 (2)	0.0322 (11)
H10	0.3947	−0.0676	0.2069	0.039*
C11	0.4147 (4)	0.0204 (2)	0.2109 (2)	0.0309 (11)
C12	0.5053 (4)	0.0218 (3)	0.1904 (3)	0.0374 (13)
C13	0.5371 (4)	0.0806 (3)	0.2144 (3)	0.0364 (13)
H13	0.5747	0.1014	0.1881	0.044*
C14	0.4533 (3)	0.1143 (2)	0.2212 (2)	0.0281 (10)
C15	0.4483 (3)	0.1743 (2)	0.2279 (2)	0.0289 (11)
C16	0.3676 (3)	0.2024 (2)	0.2408 (2)	0.0261 (10)
C17	0.3507 (3)	0.2695 (2)	0.2433 (2)	0.0290 (10)
C18	0.2615 (4)	0.2703 (2)	0.2702 (2)	0.0296 (10)
H18	0.2704	0.2667	0.3098	0.035*
C19	0.2216 (3)	0.2126 (2)	0.2507 (2)	0.0285 (10)
H19	0.1994	0.2187	0.2135	0.034*
C20	0.1764 (4)	0.1807 (2)	0.3433 (2)	0.0293 (11)
H20A	0.1628	0.2196	0.3581	0.044*
H20B	0.2377	0.1731	0.3472	0.044*
H20C	0.1441	0.1505	0.3626	0.044*
N21	0.1601 (3)	0.11779 (18)	0.26199 (17)	0.0244 (8)
N22	0.2274 (3)	0.0134 (2)	0.23180 (16)	0.0278 (9)
N23	0.3859 (3)	0.07476 (19)	0.22308 (18)	0.0268 (9)
N24	0.2979 (3)	0.1728 (2)	0.24804 (17)	0.0267 (9)
C25	0.0145 (4)	0.2377 (3)	0.3112 (3)	0.0423 (14)
H25A	−0.0461	0.2419	0.3023	0.064*
H25B	0.0429	0.2760	0.3076	0.064*
H25C	0.0203	0.2236	0.3481	0.064*
C26	0.0458 (4)	0.2149 (3)	0.2130 (3)	0.0389 (13)
H26A	0.0757	0.2531	0.2091	0.047*
H26B	0.0745	0.1862	0.1892	0.047*
C27	−0.0465 (4)	0.2225 (4)	0.1941 (3)	0.0552 (19)
O28	−0.0972 (5)	0.1852 (7)	0.1937 (7)	0.226 (10)
N29	−0.0654 (5)	0.2737 (3)	0.1736 (4)	0.074 (2)
H29A	−0.1163	0.2798	0.1597	0.089*
H29B	−0.0273	0.3022	0.1737	0.089*
C30	−0.0131 (3)	0.1066 (3)	0.3320 (3)	0.0388 (14)
H30A	0.0012	0.0642	0.3337	0.047*
H30B	0.0204	0.1269	0.3602	0.047*
C31	−0.1070 (4)	0.1139 (4)	0.3445 (3)	0.0525 (18)
H31A	−0.1417	0.0971	0.3151	0.063*
H31B	−0.1210	0.1563	0.3476	0.063*
C32	−0.1279 (4)	0.0823 (3)	0.3974 (3)	0.0480 (16)
O33	−0.1131 (4)	0.1110 (3)	0.4420 (3)	0.0654 (15)
N34	−0.1580 (4)	0.0308 (3)	0.3986 (3)	0.0537 (16)
H34A	−0.1693	0.0139	0.4295	0.064*
H34B	−0.1678	0.0118	0.3685	0.064*
C35	−0.0173 (4)	0.0172 (3)	0.2197 (3)	0.0396 (13)
H35A	−0.0540	0.0522	0.2214	0.059*
H35B	−0.0375	−0.0122	0.2455	0.059*
H35C	−0.0193	0.0006	0.1835	0.059*
C36	0.0641 (4)	−0.1049 (3)	0.2274 (2)	0.0349 (12)
H36A	0.0797	−0.1466	0.2247	0.052*
H36B	0.0119	−0.0977	0.2068	0.052*
H36C	0.0543	−0.0948	0.2651	0.052*
C37	0.1326 (4)	−0.0627 (3)	0.1426 (2)	0.0378 (13)
H37A	0.0791	−0.0424	0.1320	0.045*
H37B	0.1812	−0.0388	0.1294	0.045*
C38	0.1354 (4)	−0.1228 (3)	0.1167 (2)	0.0366 (13)
O39	0.2036 (3)	−0.1468 (3)	0.1088 (2)	0.0594 (15)
N40	0.0620 (4)	−0.1470 (2)	0.1025 (2)	0.0404 (11)
H40A	0.0613	−0.1817	0.0868	0.049*
H40B	0.0137	−0.1283	0.1088	0.049*
C41	0.2282 (4)	−0.1204 (2)	0.2769 (3)	0.0372 (12)
H41A	0.2023	−0.0934	0.3035	0.045*
H41B	0.1916	−0.1559	0.2749	0.045*
C42	0.3145 (5)	−0.1385 (3)	0.2968 (3)	0.0489 (16)
H42A	0.3438	−0.1609	0.2682	0.059*
H42B	0.3486	−0.1026	0.3039	0.059*
C43	0.3128 (6)	−0.1748 (4)	0.3462 (4)	0.071 (3)
O44	0.2504 (5)	−0.2073 (4)	0.3564 (3)	0.107 (3)
N45	0.3831 (5)	−0.1750 (4)	0.3756 (4)	0.084 (3)
H45A	0.3871	−0.1986	0.4034	0.101*
H45B	0.4258	−0.1516	0.3672	0.101*
C46	0.5563 (4)	−0.0334 (3)	0.2036 (3)	0.0461 (16)
H46A	0.6084	−0.0342	0.1818	0.069*
H46B	0.5218	−0.0683	0.1957	0.069*
H46C	0.5716	−0.0331	0.2417	0.069*
C47	0.4993 (5)	0.0294 (3)	0.1284 (3)	0.0493 (17)
H47A	0.4690	0.0661	0.1201	0.074*
H47B	0.4681	−0.0040	0.1130	0.074*
H47C	0.5569	0.0309	0.1131	0.074*
C48	0.5803 (4)	0.0784 (3)	0.2692 (3)	0.0379 (13)
H48A	0.5460	0.0523	0.2926	0.045*
H48B	0.5781	0.1184	0.2849	0.045*
C49	0.6744 (4)	0.0569 (3)	0.2713 (3)	0.0435 (15)
H49A	0.6986	0.0667	0.3068	0.052*
H49B	0.6753	0.0135	0.2675	0.052*
C50	0.7297 (4)	0.0835 (3)	0.2287 (3)	0.0522 (17)
O51	0.7588 (3)	0.0537 (3)	0.1916 (3)	0.0635 (15)
N52	0.7433 (4)	0.1419 (3)	0.2337 (3)	0.0566 (16)
H52A	0.7743	0.1607	0.2098	0.068*
H52B	0.7212	0.1612	0.2610	0.068*
C53	0.5278 (4)	0.2113 (3)	0.2215 (3)	0.0354 (12)
H53A	0.5453	0.2266	0.2566	0.053*
H53B	0.5158	0.2443	0.1973	0.053*
H53C	0.5738	0.1871	0.2066	0.053*
C54	0.3467 (5)	0.2909 (3)	0.1837 (2)	0.0407 (14)
H54A	0.3299	0.3325	0.1828	0.061*
H54B	0.3048	0.2674	0.1640	0.061*
H54C	0.4030	0.2864	0.1671	0.061*
C55	0.4160 (3)	0.3076 (2)	0.2736 (2)	0.0285 (10)
H55A	0.4688	0.3098	0.2518	0.034*
H55B	0.3929	0.3481	0.2764	0.034*
C56	0.4403 (4)	0.2866 (2)	0.3300 (2)	0.0312 (11)
H56A	0.3928	0.2951	0.3550	0.037*
H56B	0.4494	0.2434	0.3295	0.037*
C57	0.5208 (4)	0.3168 (3)	0.3497 (2)	0.0333 (12)
O58	0.5888 (3)	0.3111 (2)	0.3254 (2)	0.0468 (11)
N59	0.5136 (3)	0.3491 (2)	0.3944 (2)	0.0312 (10)
H59	0.4626	0.3532	0.4087	0.037*
C60	0.2055 (4)	0.3254 (2)	0.2604 (3)	0.0364 (12)
H60A	0.2107	0.3371	0.2223	0.044*
H60B	0.1450	0.3149	0.2670	0.044*
C61	0.2281 (4)	0.3772 (2)	0.2948 (2)	0.0343 (11)
O62	0.2561 (3)	0.3707 (2)	0.34094 (17)	0.0403 (10)
N63	0.2104 (3)	0.4300 (2)	0.2731 (3)	0.0438 (13)
H63A	0.2185	0.4623	0.2919	0.053*
H63B	0.1907	0.4322	0.2401	0.053*
NB1	0.3827 (3)	0.0650 (2)	0.39084 (18)	0.0276 (9)
CB2	0.3716 (3)	0.0889 (2)	0.3412 (2)	0.0243 (9)
H2B	0.4109	0.1153	0.3250	0.029*
NB3	0.2991 (3)	0.07104 (18)	0.31804 (17)	0.0235 (8)
CB4	0.1801 (3)	0.0081 (2)	0.3576 (2)	0.0283 (10)
H4B	0.1432	0.0108	0.3274	0.034*
CB5	0.1553 (4)	−0.0243 (3)	0.4026 (2)	0.0343 (12)
CB6	0.2107 (4)	−0.0289 (3)	0.4477 (2)	0.0388 (13)
CB7	0.2879 (4)	−0.0006 (2)	0.4479 (2)	0.0323 (12)
H7B	0.3249	−0.0031	0.4780	0.039*
CB8	0.3109 (3)	0.0323 (2)	0.4026 (2)	0.0258 (10)
CB9	0.2576 (3)	0.0357 (2)	0.3571 (2)	0.0242 (10)
CB10	0.0695 (4)	−0.0558 (4)	0.4040 (3)	0.0506 (18)
H10A	0.0258	−0.0291	0.4180	0.076*
H10B	0.0736	−0.0906	0.4271	0.076*
H10C	0.0539	−0.0681	0.3676	0.076*
CB11	0.1834 (6)	−0.0641 (5)	0.4965 (3)	0.069 (3)
H11A	0.2088	−0.1035	0.4949	0.103*
H11B	0.1210	−0.0675	0.4970	0.103*
H11C	0.2027	−0.0440	0.5291	0.103*
CR1	0.4447 (3)	0.0863 (2)	0.4292 (2)	0.0274 (10)
H1R	0.4521	0.0567	0.4586	0.033*
CR2	0.4213 (3)	0.1463 (2)	0.4533 (2)	0.0274 (10)
H2R	0.3846	0.1420	0.4858	0.033*
CR3	0.5105 (3)	0.1683 (2)	0.4674 (2)	0.0289 (11)
H3R	0.5275	0.1523	0.5032	0.035*
CR4	0.5687 (4)	0.1435 (3)	0.4247 (3)	0.0432 (14)
H4R	0.5810	0.1741	0.3969	0.052*
CR5	0.6532 (4)	0.1185 (4)	0.4476 (3)	0.0504 (17)
H5R1	0.6877	0.1023	0.4179	0.060*
H5R2	0.6861	0.1509	0.4642	0.060*
OR6	0.5242 (2)	0.0940 (2)	0.40112 (17)	0.0357 (9)
OR7	0.3813 (2)	0.18059 (17)	0.41336 (16)	0.0305 (8)
H7R	0.3563	0.2093	0.4277	0.046*
OR8	0.6398 (4)	0.0736 (3)	0.4864 (2)	0.0610 (14)
H8R	0.6045	0.0854	0.5094	0.092*
P1	0.53390 (10)	0.26468 (6)	0.52373 (6)	0.0330 (3)
OP2	0.5148 (3)	0.23142 (17)	0.46870 (17)	0.0333 (9)
OP3	0.5489 (3)	0.32915 (16)	0.50310 (16)	0.0317 (8)
OP4	0.4580 (4)	0.2673 (2)	0.5595 (2)	0.0570 (14)
OP5	0.6103 (3)	0.23889 (19)	0.5493 (2)	0.0450 (11)
CPR1	0.5851 (4)	0.3779 (2)	0.4206 (2)	0.0321 (11)
H1P1	0.5665	0.4171	0.4336	0.039*
H1P2	0.6312	0.3841	0.3941	0.039*
CPR2	0.6206 (3)	0.3427 (3)	0.4679 (2)	0.0321 (11)
H2PR	0.6476	0.3055	0.4548	0.038*
CPR3	0.6844 (4)	0.3782 (3)	0.5000 (3)	0.0424 (14)
H3P1	0.7324	0.3893	0.4770	0.064*
H3P2	0.7054	0.3544	0.5300	0.064*
H3P3	0.6567	0.4138	0.5139	0.064*
Se1A	0.23612 (7)	0.10271 (5)	0.14885 (4)	0.0703 (3)
N1A	0.3729 (14)	0.1730 (8)	0.0980 (6)	0.161 (7)
C1A	0.3181 (9)	0.1438 (7)	0.1199 (5)	0.102 (4)
O1AC	0.4797 (6)	0.4138 (5)	0.1548 (5)	0.121 (3)
C1AC	0.4346 (8)	0.4330 (5)	0.1191 (5)	0.083 (3)
C2AC	0.3478 (10)	0.4505 (6)	0.1304 (9)	0.121 (6)
H2A1	0.3267	0.4288	0.1616	0.182*
H2A2	0.3117	0.4417	0.0993	0.182*
H2A3	0.3460	0.4929	0.1378	0.182*
C3AC	0.4689 (10)	0.4361 (7)	0.0641 (7)	0.111 (4)
H3A1	0.5314	0.4381	0.0655	0.167*
H3A2	0.4467	0.4712	0.0462	0.167*
H3A3	0.4515	0.4009	0.0442	0.167*
OW1	0.1986 (5)	0.2891 (4)	0.6708 (3)	0.0816 (19)
H1W1	0.2288	0.2964	0.6391	0.122*
H1W2	0.1624	0.2568	0.6655	0.122*
OW2	0.2887 (5)	0.2583 (3)	0.5779 (3)	0.0707 (17)
H2W1	0.2812	0.2178	0.5724	0.106*
H2W2	0.3466	0.2675	0.5741	0.106*
OW3	0.2836 (4)	0.2643 (2)	0.4648 (2)	0.0501 (12)
H3W1	0.2271	0.2517	0.4691	0.075*
H3W2	0.2976	0.2901	0.4927	0.075*
OW4	0.3489 (3)	0.3778 (3)	0.4419 (2)	0.0536 (12)
H4W1	0.2976	0.3592	0.4510	0.080*
H4W2	0.3531	0.3804	0.4046	0.080*
OW5	0.6216 (3)	0.1284 (2)	0.5876 (2)	0.0478 (11)
H5W1	0.6469	0.1264	0.6215	0.072*
H5W2	0.6067	0.0904	0.5765	0.072*
OW6	−0.2345 (10)	−0.0113 (5)	0.4932 (7)	0.158 (6)
H6W3	−0.1906	0.0066	0.5127	0.237*
H6W4	−0.2779	0.0163	0.4872	0.237*
OW6A	−0.1293 (5)	−0.0595 (3)	0.3269 (3)	0.0788 (19)
H6W1	−0.0815	−0.0832	0.3330	0.118*
H6W2	−0.1771	−0.0769	0.3428	0.118*
OW8	−0.1007 (9)	−0.1680 (5)	0.3758 (5)	0.131 (4)
H8W1	−0.1445	−0.1771	0.3999	0.197*
H8W2	−0.0557	−0.1502	0.3944	0.197*
OW9	0.0474 (9)	0.0106 (6)	0.0463 (5)	0.072 (3)*	0.50
OW10	−0.2092 (17)	−0.0842 (11)	0.5852 (10)	0.135 (7)*	0.50
OW13	0.5876 (11)	−0.0376 (7)	0.5785 (7)	0.088 (4)*	0.50
OW12	0.475 (2)	−0.1100 (14)	0.5678 (13)	0.161 (10)*	0.50
OW11	0.1133 (18)	0.1011 (12)	0.0796 (10)	0.069 (6)*	0.25
OW61	0.160 (2)	0.2457 (17)	0.0823 (15)	0.102 (10)*	0.25
OW91	0.0063 (12)	0.0513 (9)	0.0602 (7)	0.043 (4)*	0.25
OW14	0.2051 (17)	0.5052 (12)	0.9071 (10)	0.067 (6)*	0.25

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0183 (3)	0.0204 (3)	0.0323 (3)	−0.0015 (3)	−0.0011 (2)	−0.0031 (2)
C1	0.021 (2)	0.024 (3)	0.035 (2)	−0.003 (2)	−0.0071 (19)	−0.001 (2)
C2	0.025 (3)	0.031 (3)	0.040 (3)	0.009 (2)	−0.009 (2)	−0.002 (2)
C3	0.020 (2)	0.038 (3)	0.038 (3)	0.003 (2)	−0.0043 (19)	−0.004 (2)
C4	0.021 (2)	0.033 (3)	0.037 (2)	−0.001 (2)	−0.0036 (19)	−0.003 (2)
C5	0.019 (2)	0.031 (3)	0.042 (3)	−0.005 (2)	−0.005 (2)	−0.005 (2)
C6	0.024 (2)	0.030 (3)	0.040 (3)	−0.008 (2)	−0.002 (2)	−0.004 (2)
C7	0.027 (3)	0.031 (3)	0.037 (3)	−0.006 (2)	0.000 (2)	−0.006 (2)
C8	0.025 (2)	0.026 (3)	0.047 (3)	−0.005 (3)	0.002 (2)	−0.008 (2)
C9	0.026 (3)	0.018 (2)	0.040 (2)	−0.003 (2)	0.004 (2)	−0.0074 (19)
C10	0.026 (3)	0.017 (2)	0.054 (3)	−0.003 (2)	0.006 (2)	−0.009 (2)
C11	0.030 (3)	0.018 (2)	0.045 (3)	−0.002 (2)	0.001 (2)	−0.006 (2)
C12	0.029 (3)	0.022 (3)	0.061 (4)	−0.001 (2)	0.010 (2)	−0.010 (2)
C13	0.021 (2)	0.030 (3)	0.058 (3)	−0.001 (2)	0.010 (2)	−0.008 (2)
C14	0.023 (2)	0.022 (2)	0.039 (2)	−0.002 (2)	0.0077 (19)	−0.010 (2)
C15	0.021 (2)	0.024 (2)	0.042 (3)	−0.001 (2)	0.0010 (19)	−0.004 (2)
C16	0.024 (2)	0.022 (2)	0.033 (2)	0.001 (2)	0.0015 (19)	−0.0038 (19)
C17	0.029 (2)	0.022 (2)	0.037 (2)	−0.003 (2)	−0.006 (2)	0.001 (2)
C18	0.028 (2)	0.018 (2)	0.042 (3)	0.003 (2)	−0.005 (2)	0.0038 (19)
C19	0.019 (2)	0.028 (2)	0.038 (3)	0.006 (2)	−0.0018 (19)	0.001 (2)
C20	0.031 (3)	0.028 (3)	0.029 (2)	0.001 (2)	−0.0046 (19)	−0.005 (2)
N21	0.0201 (19)	0.021 (2)	0.0324 (19)	−0.0031 (16)	−0.0057 (16)	0.0029 (17)
N22	0.0187 (19)	0.032 (2)	0.033 (2)	−0.0093 (19)	−0.0012 (17)	0.0021 (17)
N23	0.024 (2)	0.020 (2)	0.037 (2)	−0.0016 (17)	0.0032 (17)	−0.0027 (16)
N24	0.0172 (18)	0.032 (2)	0.031 (2)	0.0039 (17)	−0.0010 (15)	0.0034 (17)
C25	0.030 (3)	0.043 (3)	0.054 (4)	0.012 (3)	0.001 (2)	−0.007 (3)
C26	0.025 (3)	0.043 (3)	0.049 (3)	0.003 (3)	−0.014 (2)	0.011 (3)
C27	0.025 (3)	0.081 (6)	0.060 (4)	0.004 (3)	−0.012 (3)	0.019 (4)
O28	0.061 (5)	0.285 (16)	0.332 (18)	−0.092 (8)	−0.114 (8)	0.252 (16)
N29	0.065 (4)	0.059 (4)	0.099 (6)	0.033 (4)	−0.042 (4)	−0.021 (4)
C30	0.020 (2)	0.050 (4)	0.046 (3)	−0.004 (2)	0.000 (2)	0.003 (3)
C31	0.028 (3)	0.076 (5)	0.054 (4)	−0.002 (3)	0.000 (3)	0.002 (4)
C32	0.039 (3)	0.051 (4)	0.054 (4)	−0.016 (3)	0.010 (3)	−0.010 (3)
O33	0.065 (3)	0.058 (3)	0.074 (4)	−0.017 (3)	−0.004 (3)	−0.002 (3)
N34	0.052 (3)	0.041 (3)	0.068 (4)	−0.020 (3)	0.028 (3)	−0.023 (3)
C35	0.025 (3)	0.040 (3)	0.055 (3)	−0.008 (2)	−0.008 (2)	−0.007 (3)
C36	0.026 (2)	0.037 (3)	0.042 (3)	−0.007 (2)	−0.003 (2)	−0.003 (2)
C37	0.036 (3)	0.039 (3)	0.039 (3)	−0.014 (3)	0.002 (2)	−0.008 (2)
C38	0.035 (3)	0.037 (3)	0.038 (3)	−0.013 (3)	0.000 (2)	−0.007 (2)
O39	0.033 (2)	0.076 (4)	0.069 (3)	−0.003 (2)	0.007 (2)	−0.037 (3)
N40	0.037 (3)	0.035 (3)	0.050 (3)	−0.004 (2)	−0.005 (2)	−0.008 (2)
C41	0.036 (3)	0.022 (3)	0.053 (3)	−0.004 (3)	0.001 (3)	−0.001 (2)
C42	0.037 (3)	0.035 (3)	0.075 (5)	−0.010 (3)	−0.009 (3)	0.009 (3)
C43	0.066 (5)	0.069 (6)	0.079 (6)	−0.024 (5)	−0.034 (5)	0.013 (5)
O44	0.097 (6)	0.118 (6)	0.105 (5)	−0.068 (5)	−0.059 (5)	0.075 (5)
N45	0.063 (5)	0.082 (6)	0.108 (6)	−0.023 (4)	−0.045 (5)	0.029 (5)
C46	0.027 (3)	0.031 (3)	0.080 (5)	0.003 (3)	0.001 (3)	−0.016 (3)
C47	0.046 (4)	0.041 (3)	0.061 (4)	−0.014 (3)	0.021 (3)	−0.020 (3)
C48	0.025 (3)	0.029 (3)	0.060 (4)	0.002 (2)	−0.001 (2)	−0.010 (2)
C49	0.029 (3)	0.029 (3)	0.073 (5)	−0.001 (2)	−0.004 (3)	−0.007 (3)
C50	0.022 (3)	0.047 (4)	0.087 (5)	0.001 (3)	0.004 (3)	−0.009 (3)
O51	0.044 (3)	0.051 (3)	0.096 (4)	0.005 (3)	0.006 (3)	−0.012 (3)
N52	0.036 (3)	0.044 (3)	0.090 (5)	−0.005 (3)	0.004 (3)	0.005 (3)
C53	0.024 (3)	0.028 (3)	0.054 (3)	−0.001 (2)	0.009 (2)	−0.002 (2)
C54	0.050 (4)	0.035 (3)	0.037 (3)	−0.005 (3)	−0.003 (3)	0.006 (2)
C55	0.025 (2)	0.019 (2)	0.041 (3)	−0.002 (2)	−0.0028 (19)	0.000 (2)
C56	0.032 (3)	0.024 (2)	0.037 (3)	−0.008 (2)	−0.005 (2)	−0.002 (2)
C57	0.025 (3)	0.031 (3)	0.044 (3)	−0.005 (2)	−0.001 (2)	0.001 (2)
O58	0.028 (2)	0.054 (3)	0.058 (3)	−0.009 (2)	0.0029 (19)	−0.011 (2)
N59	0.021 (2)	0.027 (2)	0.046 (3)	−0.0064 (18)	−0.0019 (18)	−0.0021 (19)
C60	0.033 (3)	0.026 (3)	0.051 (3)	0.006 (2)	−0.009 (2)	0.006 (2)
C61	0.026 (2)	0.024 (3)	0.053 (3)	0.004 (2)	0.008 (2)	0.000 (2)
O62	0.030 (2)	0.044 (2)	0.047 (2)	0.0023 (18)	−0.0055 (17)	−0.0099 (18)
N63	0.033 (3)	0.019 (2)	0.079 (4)	0.002 (2)	−0.009 (2)	0.004 (2)
NB1	0.019 (2)	0.025 (2)	0.038 (2)	−0.0016 (18)	−0.0074 (17)	−0.0010 (18)
CB2	0.022 (2)	0.017 (2)	0.034 (2)	−0.0041 (19)	−0.0018 (18)	−0.0003 (18)
NB3	0.0198 (19)	0.0163 (19)	0.034 (2)	0.0019 (16)	0.0005 (16)	0.0028 (16)
CB4	0.024 (2)	0.025 (3)	0.036 (2)	−0.003 (2)	−0.004 (2)	−0.001 (2)
CB5	0.026 (3)	0.036 (3)	0.040 (3)	−0.014 (2)	−0.003 (2)	0.005 (2)
CB6	0.034 (3)	0.041 (3)	0.042 (3)	−0.010 (3)	−0.010 (2)	0.009 (3)
CB7	0.032 (3)	0.028 (3)	0.036 (3)	−0.007 (2)	−0.007 (2)	0.008 (2)
CB8	0.024 (2)	0.016 (2)	0.037 (2)	−0.005 (2)	−0.0026 (19)	0.0027 (19)
CB9	0.020 (2)	0.020 (2)	0.032 (2)	0.0008 (19)	−0.0012 (18)	0.0000 (18)
CB10	0.031 (3)	0.069 (5)	0.051 (3)	−0.028 (3)	−0.006 (3)	0.014 (3)
CB11	0.056 (5)	0.095 (7)	0.055 (4)	−0.040 (5)	−0.016 (4)	0.033 (4)
CR1	0.021 (2)	0.023 (2)	0.038 (2)	−0.004 (2)	−0.0035 (19)	−0.001 (2)
CR2	0.022 (2)	0.022 (2)	0.038 (2)	0.002 (2)	−0.0055 (19)	0.003 (2)
CR3	0.026 (3)	0.019 (2)	0.042 (3)	0.000 (2)	−0.005 (2)	−0.001 (2)
CR4	0.028 (3)	0.037 (3)	0.064 (4)	−0.010 (3)	0.005 (3)	−0.015 (3)
CR5	0.032 (3)	0.057 (4)	0.062 (4)	−0.004 (3)	−0.010 (3)	−0.016 (3)
OR6	0.0172 (17)	0.040 (2)	0.049 (2)	−0.0021 (17)	−0.0043 (15)	−0.0130 (19)
OR7	0.0247 (18)	0.0235 (18)	0.0431 (19)	0.0008 (15)	−0.0104 (15)	0.0007 (15)
OR8	0.057 (3)	0.058 (3)	0.069 (3)	0.009 (3)	−0.011 (3)	0.001 (3)
P1	0.0337 (7)	0.0219 (7)	0.0436 (7)	−0.0007 (6)	−0.0012 (6)	−0.0016 (6)
OP2	0.034 (2)	0.0209 (18)	0.045 (2)	−0.0066 (16)	−0.0155 (16)	0.0001 (15)
OP3	0.0293 (19)	0.0202 (17)	0.046 (2)	0.0008 (16)	0.0012 (16)	−0.0026 (15)
OP4	0.061 (3)	0.037 (2)	0.074 (3)	0.007 (2)	0.034 (3)	0.009 (2)
OP5	0.051 (3)	0.026 (2)	0.058 (3)	−0.002 (2)	−0.025 (2)	−0.0016 (19)
CPR1	0.027 (3)	0.024 (3)	0.045 (3)	−0.008 (2)	−0.006 (2)	−0.002 (2)
CPR2	0.019 (2)	0.030 (3)	0.047 (3)	−0.003 (2)	−0.003 (2)	−0.004 (2)
CPR3	0.032 (3)	0.043 (4)	0.052 (3)	−0.011 (3)	−0.009 (3)	−0.001 (3)
Se1A	0.0724 (6)	0.0741 (6)	0.0643 (5)	−0.0007 (5)	−0.0054 (4)	−0.0058 (4)
N1A	0.236 (19)	0.151 (13)	0.097 (8)	−0.076 (14)	0.026 (10)	−0.026 (9)
C1A	0.097 (9)	0.115 (10)	0.092 (8)	−0.049 (8)	0.008 (6)	0.025 (7)
O1AC	0.074 (5)	0.151 (9)	0.138 (8)	0.026 (6)	−0.029 (5)	−0.009 (7)
C1AC	0.090 (7)	0.065 (6)	0.093 (7)	−0.007 (6)	0.010 (6)	0.021 (5)
C2AC	0.105 (10)	0.071 (7)	0.188 (17)	0.035 (8)	−0.025 (10)	−0.017 (9)
C3AC	0.105 (10)	0.104 (9)	0.125 (11)	−0.017 (8)	−0.023 (8)	0.026 (8)
OW1	0.063 (4)	0.084 (5)	0.098 (5)	−0.005 (4)	0.000 (3)	−0.013 (4)
OW2	0.084 (5)	0.048 (3)	0.080 (4)	0.008 (3)	−0.011 (3)	0.007 (3)
OW3	0.065 (3)	0.037 (2)	0.048 (2)	0.011 (2)	−0.003 (2)	−0.0042 (19)
OW4	0.037 (2)	0.064 (3)	0.060 (3)	0.004 (2)	−0.002 (2)	−0.003 (3)
OW5	0.033 (2)	0.049 (3)	0.062 (3)	0.002 (2)	−0.001 (2)	0.010 (2)
OW6	0.164 (12)	0.108 (7)	0.202 (13)	0.050 (8)	0.102 (11)	0.067 (8)
OW6A	0.079 (4)	0.075 (4)	0.083 (4)	0.007 (4)	−0.010 (4)	−0.028 (3)
OW8	0.147 (10)	0.092 (7)	0.155 (10)	0.024 (7)	−0.051 (8)	−0.035 (7)

Geometric parameters (Å, º)

Co1—N21	1.889 (5)	C50—N52	1.348 (10)
Co1—N24	1.898 (5)	N52—H52A	0.8800
Co1—N23	1.913 (5)	N52—H52B	0.8800
Co1—N22	1.915 (5)	C53—H53A	0.9800
Co1—NB3	2.020 (5)	C53—H53B	0.9800
Co1—Se1A	2.384 (3)	C53—H53C	0.9800
C1—N21	1.502 (7)	C54—H54A	0.9800
C1—C20	1.525 (7)	C54—H54B	0.9800
C1—C19	1.563 (7)	C54—H54C	0.9800
C1—C2	1.573 (7)	C55—C56	1.535 (8)
C2—C25	1.530 (8)	C55—H55A	0.9900
C2—C3	1.561 (8)	C55—H55B	0.9900
C2—C26	1.580 (8)	C56—C57	1.516 (7)
C3—C4	1.500 (8)	C56—H56A	0.9900
C3—C30	1.550 (8)	C56—H56B	0.9900
C3—H3	1.0000	C57—O58	1.233 (8)
C4—N21	1.308 (7)	C57—N59	1.341 (8)
C4—C5	1.450 (8)	N59—CPR1	1.451 (7)
C5—C6	1.364 (8)	N59—H59	0.8800
C5—C35	1.517 (7)	C60—C61	1.497 (8)
C6—N22	1.407 (7)	C60—H60A	0.9900
C6—C7	1.546 (8)	C60—H60B	0.9900
C7—C36	1.535 (8)	C61—O62	1.242 (8)
C7—C37	1.563 (8)	C61—N63	1.343 (8)
C7—C8	1.566 (8)	N63—H63A	0.8800
C8—C9	1.503 (7)	N63—H63B	0.8800
C8—C41	1.533 (8)	NB1—CB2	1.363 (7)
C8—H8	1.0000	NB1—CB8	1.380 (7)
C9—N22	1.358 (7)	NB1—CR1	1.447 (6)
C9—C10	1.394 (8)	CB2—NB3	1.337 (6)
C10—C11	1.404 (8)	CB2—H2B	0.9500
C10—H10	0.9500	NB3—CB9	1.420 (6)
C11—N23	1.350 (7)	CB4—CB9	1.367 (7)
C11—C12	1.507 (8)	CB4—CB5	1.398 (8)
C12—C46	1.520 (9)	CB4—H4B	0.9500
C12—C13	1.547 (8)	CB5—CB6	1.424 (8)
C12—C47	1.562 (11)	CB5—CB10	1.523 (8)
C13—C14	1.527 (7)	CB6—CB7	1.369 (8)
C13—C48	1.527 (9)	CB6—CB11	1.518 (9)
C13—H13	1.0000	CB7—CB8	1.402 (7)
C14—C15	1.375 (8)	CB7—H7B	0.9500
C14—N23	1.386 (7)	CB8—CB9	1.411 (7)
C15—C16	1.452 (7)	CB10—H10A	0.9800
C15—C53	1.511 (8)	CB10—H10B	0.9800
C16—N24	1.296 (7)	CB10—H10C	0.9800
C16—C17	1.547 (7)	CB11—H11A	0.9802
C17—C55	1.539 (7)	CB11—H11B	0.9802
C17—C18	1.551 (8)	CB11—H11C	0.9802
C17—C54	1.565 (8)	CR1—OR6	1.440 (6)
C18—C19	1.531 (7)	CR1—CR2	1.532 (7)
C18—C60	1.548 (7)	CR1—H1R	1.0000
C18—H18	1.0000	CR2—OR7	1.412 (6)
C19—N24	1.499 (6)	CR2—CR3	1.525 (7)
C19—H19	1.0000	CR2—H2R	1.0000
C20—H20A	0.9800	CR3—OP2	1.434 (7)
C20—H20B	0.9800	CR3—CR4	1.513 (9)
C20—H20C	0.9800	CR3—H3R	1.0000
C25—H25A	0.9800	CR4—OR6	1.449 (7)
C25—H25B	0.9800	CR4—CR5	1.549 (10)
C25—H25C	0.9800	CR4—H4R	1.0000
C26—C27	1.529 (8)	CR5—OR8	1.420 (11)
C26—H26A	0.9900	CR5—H5R1	0.9900
C26—H26B	0.9900	CR5—H5R2	0.9900
C27—O28	1.162 (13)	OR7—H7R	0.8400
C27—N29	1.305 (11)	OR8—H8R	0.8436
N29—H29A	0.8800	P1—OP5	1.477 (5)
N29—H29B	0.8800	P1—OP4	1.488 (5)
C30—C31	1.512 (8)	P1—OP3	1.569 (4)
C30—H30A	0.9900	P1—OP2	1.596 (4)
C30—H30B	0.9900	OP3—CPR2	1.458 (7)
C31—C32	1.539 (11)	CPR1—CPR2	1.530 (8)
C31—H31A	0.9900	CPR1—H1P1	0.9900
C31—H31B	0.9900	CPR1—H1P2	0.9900
C32—N34	1.260 (9)	CPR2—CPR3	1.513 (8)
C32—O33	1.309 (9)	CPR2—H2PR	1.0000
N34—H34A	0.8800	CPR3—H3P1	0.9800
N34—H34B	0.8800	CPR3—H3P2	0.9800
C35—H35A	0.9800	CPR3—H3P3	0.9800
C35—H35B	0.9800	Se1A—C1A	1.745 (11)
C35—H35C	0.9800	N1A—C1A	1.213 (19)
C36—H36A	0.9800	O1AC—C1AC	1.216 (15)
C36—H36B	0.9800	C1AC—C2AC	1.444 (19)
C36—H36C	0.9800	C1AC—C3AC	1.48 (2)
C37—C38	1.512 (9)	C2AC—H2A1	0.9800
C37—H37A	0.9900	C2AC—H2A2	0.9800
C37—H37B	0.9900	C2AC—H2A3	0.9800
C38—O39	1.216 (8)	C3AC—H3A1	0.9800
C38—N40	1.321 (8)	C3AC—H3A2	0.9800
N40—H40A	0.8800	C3AC—H3A3	0.9800
N40—H40B	0.8800	OW1—H1W1	0.9352
C41—C42	1.497 (9)	OW1—H1W2	0.9352
C41—H41A	0.9900	OW2—H2W1	0.9352
C41—H41B	0.9900	OW2—H2W2	0.9352
C42—C43	1.484 (12)	OW3—H3W1	0.9352
C42—H42A	0.9900	OW3—H3W2	0.9352
C42—H42B	0.9900	OW4—H4W1	0.9352
C43—O44	1.250 (11)	OW4—H4W2	0.9352
C43—N45	1.321 (11)	OW5—H5W1	0.9352
N45—H45A	0.8800	OW5—H5W2	0.9352
N45—H45B	0.8800	OW6—H6W3	0.9352
C46—H46A	0.9800	OW6—H6W4	0.9352
C46—H46B	0.9800	OW6A—H6W1	0.9352
C46—H46C	0.9800	OW6A—H6W2	0.9352
C47—H47A	0.9800	OW8—H8W1	0.9352
C47—H47B	0.9800	OW8—H8W2	0.9352
C47—H47C	0.9800	OW9—OW91	1.18 (2)
C48—C49	1.551 (8)	OW13—OW91^i	1.57 (3)
C48—H48A	0.9900	OW12—OW91^i	1.38 (4)
C48—H48B	0.9900	OW12—OW11^i	1.43 (4)
C49—C50	1.499 (11)	OW11—OW12^ii	1.43 (4)
C49—H49A	0.9900	OW91—OW12^ii	1.38 (4)
C49—H49B	0.9900	OW91—OW13^ii	1.57 (3)
C50—O51	1.233 (9)
N21—Co1—N24	83.29 (18)	C12—C46—H46B	109.5
N21—Co1—N23	173.00 (19)	H46A—C46—H46B	109.5
N24—Co1—N23	89.84 (19)	C12—C46—H46C	109.4
N21—Co1—N22	90.46 (19)	H46A—C46—H46C	109.5
N24—Co1—N22	172.53 (19)	H46B—C46—H46C	109.5
N23—Co1—N22	96.5 (2)	C12—C47—H47A	109.5
N21—Co1—NB3	91.29 (18)	C12—C47—H47B	109.5
N24—Co1—NB3	95.25 (18)	H47A—C47—H47B	109.5
N23—Co1—NB3	87.98 (19)	C12—C47—H47C	109.5
N22—Co1—NB3	88.96 (18)	H47A—C47—H47C	109.5
N21—Co1—Se1A	91.61 (14)	H47B—C47—H47C	109.5
N24—Co1—Se1A	91.94 (13)	C13—C48—C49	117.5 (5)
N23—Co1—Se1A	89.97 (15)	C13—C48—H48A	107.9
N22—Co1—Se1A	84.11 (13)	C49—C48—H48A	107.9
NB3—Co1—Se1A	172.51 (12)	C13—C48—H48B	107.9
N21—C1—C20	111.0 (4)	C49—C48—H48B	107.9
N21—C1—C19	101.6 (4)	H48A—C48—H48B	107.2
C20—C1—C19	109.5 (4)	C50—C49—C48	113.5 (6)
N21—C1—C2	101.7 (4)	C50—C49—H49A	108.9
C20—C1—C2	113.8 (4)	C48—C49—H49A	108.9
C19—C1—C2	118.1 (4)	C50—C49—H49B	108.8
C25—C2—C3	112.8 (5)	C48—C49—H49B	108.9
C25—C2—C1	115.6 (5)	H49A—C49—H49B	107.7
C3—C2—C1	101.3 (4)	O51—C50—N52	123.4 (8)
C25—C2—C26	110.2 (5)	O51—C50—C49	121.7 (7)
C3—C2—C26	107.3 (5)	N52—C50—C49	114.9 (7)
C1—C2—C26	109.1 (5)	C50—N52—H52A	119.9
C4—C3—C30	108.1 (5)	C50—N52—H52B	120.1
C4—C3—C2	101.7 (4)	H52A—N52—H52B	120.0
C30—C3—C2	119.5 (5)	C15—C53—H53A	109.5
C4—C3—H3	109.0	C15—C53—H53B	109.5
C30—C3—H3	109.0	H53A—C53—H53B	109.5
C2—C3—H3	109.0	C15—C53—H53C	109.5
N21—C4—C5	123.9 (5)	H53A—C53—H53C	109.5
N21—C4—C3	111.5 (5)	H53B—C53—H53C	109.5
C5—C4—C3	124.6 (5)	C17—C54—H54A	109.4
C6—C5—C4	121.3 (5)	C17—C54—H54B	109.5
C6—C5—C35	122.5 (5)	H54A—C54—H54B	109.5
C4—C5—C35	116.2 (5)	C17—C54—H54C	109.5
C5—C6—N22	124.5 (5)	H54A—C54—H54C	109.5
C5—C6—C7	126.5 (5)	H54B—C54—H54C	109.5
N22—C6—C7	108.9 (5)	C56—C55—C17	116.1 (4)
C36—C7—C6	116.4 (5)	C56—C55—H55A	108.2
C36—C7—C37	111.5 (4)	C17—C55—H55A	108.3
C6—C7—C37	105.6 (5)	C56—C55—H55B	108.3
C36—C7—C8	112.5 (5)	C17—C55—H55B	108.3
C6—C7—C8	100.7 (4)	H55A—C55—H55B	107.4
C37—C7—C8	109.3 (5)	C57—C56—C55	111.2 (4)
C9—C8—C41	111.0 (5)	C57—C56—H56A	109.3
C9—C8—C7	101.9 (4)	C55—C56—H56A	109.3
C41—C8—C7	113.8 (5)	C57—C56—H56B	109.5
C9—C8—H8	110.0	C55—C56—H56B	109.4
C41—C8—H8	109.9	H56A—C56—H56B	108.0
C7—C8—H8	110.0	O58—C57—N59	122.6 (5)
N22—C9—C10	125.1 (5)	O58—C57—C56	120.8 (5)
N22—C9—C8	110.9 (5)	N59—C57—C56	116.6 (5)
C10—C9—C8	123.9 (5)	C57—N59—CPR1	123.9 (5)
C9—C10—C11	125.2 (5)	C57—N59—H59	118.0
C9—C10—H10	117.4	CPR1—N59—H59	118.0
C11—C10—H10	117.4	C61—C60—C18	114.2 (5)
N23—C11—C10	125.2 (5)	C61—C60—H60A	108.7
N23—C11—C12	111.8 (5)	C18—C60—H60A	108.7
C10—C11—C12	122.9 (5)	C61—C60—H60B	108.7
C11—C12—C46	113.8 (5)	C18—C60—H60B	108.7
C11—C12—C13	101.0 (5)	H60A—C60—H60B	107.6
C46—C12—C13	117.3 (6)	O62—C61—N63	123.5 (6)
C11—C12—C47	106.3 (5)	O62—C61—C60	121.4 (5)
C46—C12—C47	109.7 (5)	N63—C61—C60	114.9 (6)
C13—C12—C47	107.9 (5)	C61—N63—H63A	120.1
C14—C13—C48	107.3 (5)	C61—N63—H63B	119.9
C14—C13—C12	101.4 (5)	H63A—N63—H63B	120.0
C48—C13—C12	117.4 (5)	CB2—NB1—CB8	107.6 (4)
C14—C13—H13	110.1	CB2—NB1—CR1	123.7 (4)
C48—C13—H13	110.1	CB8—NB1—CR1	125.9 (5)
C12—C13—H13	110.1	NB3—CB2—NB1	112.4 (4)
C15—C14—N23	126.4 (5)	NB3—CB2—H2B	123.8
C15—C14—C13	123.9 (5)	NB1—CB2—H2B	123.8
N23—C14—C13	109.6 (4)	CB2—NB3—CB9	105.2 (4)
C14—C15—C16	120.9 (5)	CB2—NB3—Co1	122.1 (3)
C14—C15—C53	119.5 (5)	CB9—NB3—Co1	132.6 (3)
C16—C15—C53	119.7 (5)	CB9—CB4—CB5	119.6 (5)
N24—C16—C15	122.4 (5)	CB9—CB4—H4B	120.2
N24—C16—C17	111.1 (4)	CB5—CB4—H4B	120.2
C15—C16—C17	126.3 (5)	CB4—CB5—CB6	120.3 (5)
C55—C17—C16	117.4 (4)	CB4—CB5—CB10	120.6 (5)
C55—C17—C18	112.3 (4)	CB6—CB5—CB10	119.1 (5)
C16—C17—C18	100.6 (4)	CB7—CB6—CB5	120.5 (5)
C55—C17—C54	108.5 (5)	CB7—CB6—CB11	119.5 (5)
C16—C17—C54	105.9 (4)	CB5—CB6—CB11	120.0 (6)
C18—C17—C54	111.9 (5)	CB6—CB7—CB8	118.2 (5)
C19—C18—C60	114.2 (5)	CB6—CB7—H7B	120.9
C19—C18—C17	102.7 (4)	CB8—CB7—H7B	120.9
C60—C18—C17	116.8 (5)	NB1—CB8—CB7	131.8 (5)
C19—C18—H18	107.5	NB1—CB8—CB9	106.4 (4)
C60—C18—H18	107.6	CB7—CB8—CB9	121.8 (5)
C17—C18—H18	107.5	CB4—CB9—CB8	119.5 (5)
N24—C19—C18	101.8 (4)	CB4—CB9—NB3	132.2 (5)
N24—C19—C1	106.4 (4)	CB8—CB9—NB3	108.2 (4)
C18—C19—C1	121.9 (4)	CB5—CB10—H10A	109.4
N24—C19—H19	108.6	CB5—CB10—H10B	109.5
C18—C19—H19	108.6	H10A—CB10—H10B	109.5
C1—C19—H19	108.7	CB5—CB10—H10C	109.6
C1—C20—H20A	109.5	H10A—CB10—H10C	109.5
C1—C20—H20B	109.4	H10B—CB10—H10C	109.5
H20A—C20—H20B	109.5	CB6—CB11—H11A	109.4
C1—C20—H20C	109.5	CB6—CB11—H11B	109.5
H20A—C20—H20C	109.5	H11A—CB11—H11B	109.5
H20B—C20—H20C	109.5	CB6—CB11—H11C	109.6
C4—N21—C1	112.1 (4)	H11A—CB11—H11C	109.5
C4—N21—Co1	130.1 (4)	H11B—CB11—H11C	109.5
C1—N21—Co1	117.5 (3)	OR6—CR1—NB1	107.3 (4)
C9—N22—C6	110.0 (4)	OR6—CR1—CR2	106.8 (4)
C9—N22—Co1	123.4 (4)	NB1—CR1—CR2	113.4 (4)
C6—N22—Co1	126.1 (4)	OR6—CR1—H1R	109.7
C11—N23—C14	109.3 (4)	NB1—CR1—H1R	109.8
C11—N23—Co1	123.8 (4)	CR2—CR1—H1R	109.7
C14—N23—Co1	126.9 (4)	OR7—CR2—CR3	112.9 (4)
C16—N24—C19	111.4 (4)	OR7—CR2—CR1	108.7 (4)
C16—N24—Co1	133.3 (4)	CR3—CR2—CR1	99.5 (4)
C19—N24—Co1	113.9 (3)	OR7—CR2—H2R	111.7
C2—C25—H25A	109.6	CR3—CR2—H2R	111.7
C2—C25—H25B	109.4	CR1—CR2—H2R	111.8
H25A—C25—H25B	109.5	OP2—CR3—CR4	111.0 (5)
C2—C25—H25C	109.4	OP2—CR3—CR2	112.1 (4)
H25A—C25—H25C	109.5	CR4—CR3—CR2	105.5 (4)
H25B—C25—H25C	109.5	OP2—CR3—H3R	109.4
C27—C26—C2	114.9 (5)	CR4—CR3—H3R	109.4
C27—C26—H26A	108.5	CR2—CR3—H3R	109.4
C2—C26—H26A	108.5	OR6—CR4—CR3	106.6 (5)
C27—C26—H26B	108.6	OR6—CR4—CR5	106.0 (5)
C2—C26—H26B	108.6	CR3—CR4—CR5	113.0 (6)
H26A—C26—H26B	107.5	OR6—CR4—H4R	110.3
O28—C27—N29	119.4 (7)	CR3—CR4—H4R	110.4
O28—C27—C26	124.6 (8)	CR5—CR4—H4R	110.3
N29—C27—C26	115.8 (7)	OR8—CR5—CR4	112.9 (6)
C27—N29—H29A	120.2	OR8—CR5—H5R1	109.0
C27—N29—H29B	119.8	CR4—CR5—H5R1	109.1
H29A—N29—H29B	120.0	OR8—CR5—H5R2	108.9
C31—C30—C3	114.8 (5)	CR4—CR5—H5R2	109.0
C31—C30—H30A	108.6	H5R1—CR5—H5R2	107.8
C3—C30—H30A	108.5	CR1—OR6—CR4	108.2 (4)
C31—C30—H30B	108.5	CR2—OR7—H7R	109.5
C3—C30—H30B	108.6	CR5—OR8—H8R	109.9
H30A—C30—H30B	107.5	OP5—P1—OP4	113.8 (4)
C30—C31—C32	109.4 (6)	OP5—P1—OP3	113.0 (2)
C30—C31—H31A	109.7	OP4—P1—OP3	106.2 (3)
C32—C31—H31A	109.8	OP5—P1—OP2	109.6 (3)
C30—C31—H31B	109.8	OP4—P1—OP2	112.7 (3)
C32—C31—H31B	109.8	OP3—P1—OP2	100.8 (2)
H31A—C31—H31B	108.2	CR3—OP2—P1	120.0 (3)
N34—C32—O33	120.5 (7)	CPR2—OP3—P1	120.7 (3)
N34—C32—C31	122.2 (7)	N59—CPR1—CPR2	113.1 (5)
O33—C32—C31	117.3 (7)	N59—CPR1—H1P1	109.0
C32—N34—H34A	119.9	CPR2—CPR1—H1P1	109.0
C32—N34—H34B	120.1	N59—CPR1—H1P2	108.9
H34A—N34—H34B	120.0	CPR2—CPR1—H1P2	108.9
C5—C35—H35A	109.4	H1P1—CPR1—H1P2	107.7
C5—C35—H35B	109.5	OP3—CPR2—CPR3	107.6 (5)
H35A—C35—H35B	109.5	OP3—CPR2—CPR1	107.2 (4)
C5—C35—H35C	109.5	CPR3—CPR2—CPR1	111.8 (5)
H35A—C35—H35C	109.5	OP3—CPR2—H2PR	110.0
H35B—C35—H35C	109.5	CPR3—CPR2—H2PR	110.1
C7—C36—H36A	109.5	CPR1—CPR2—H2PR	110.1
C7—C36—H36B	109.5	CPR2—CPR3—H3P1	109.5
H36A—C36—H36B	109.5	CPR2—CPR3—H3P2	109.5
C7—C36—H36C	109.5	H3P1—CPR3—H3P2	109.5
H36A—C36—H36C	109.5	CPR2—CPR3—H3P3	109.5
H36B—C36—H36C	109.5	H3P1—CPR3—H3P3	109.5
C38—C37—C7	111.7 (5)	H3P2—CPR3—H3P3	109.5
C38—C37—H37A	109.3	C1A—Se1A—Co1	107.1 (5)
C7—C37—H37A	109.2	N1A—C1A—Se1A	177.3 (16)
C38—C37—H37B	109.4	O1AC—C1AC—C2AC	120.2 (13)
C7—C37—H37B	109.3	O1AC—C1AC—C3AC	119.0 (13)
H37A—C37—H37B	107.9	C2AC—C1AC—C3AC	120.7 (14)
O39—C38—N40	122.4 (6)	C1AC—C2AC—H2A1	109.2
O39—C38—C37	120.0 (5)	C1AC—C2AC—H2A2	109.8
N40—C38—C37	117.6 (6)	H2A1—C2AC—H2A2	109.5
C38—N40—H40A	120.1	C1AC—C2AC—H2A3	109.4
C38—N40—H40B	119.9	H2A1—C2AC—H2A3	109.5
H40A—N40—H40B	120.0	H2A2—C2AC—H2A3	109.5
C42—C41—C8	115.5 (6)	C1AC—C3AC—H3A1	109.5
C42—C41—H41A	108.4	C1AC—C3AC—H3A2	109.4
C8—C41—H41A	108.4	H3A1—C3AC—H3A2	109.5
C42—C41—H41B	108.4	C1AC—C3AC—H3A3	109.5
C8—C41—H41B	108.5	H3A1—C3AC—H3A3	109.5
H41A—C41—H41B	107.5	H3A2—C3AC—H3A3	109.5
C43—C42—C41	114.4 (7)	H1W1—OW1—H1W2	109.1
C43—C42—H42A	108.7	H2W1—OW2—H2W2	109.1
C41—C42—H42A	108.6	H3W1—OW3—H3W2	109.1
C43—C42—H42B	108.7	H4W1—OW4—H4W2	109.1
C41—C42—H42B	108.7	H5W1—OW5—H5W2	109.1
H42A—C42—H42B	107.6	H6W3—OW6—H6W4	109.1
O44—C43—N45	122.5 (9)	H6W1—OW6A—H6W2	109.1
O44—C43—C42	120.6 (7)	H8W1—OW8—H8W2	109.1
N45—C43—C42	116.6 (8)	OW91^i—OW12—OW11^i	96 (2)
C43—N45—H45A	120.0	OW9—OW91—OW12^ii	133 (2)
C43—N45—H45B	120.0	OW9—OW91—OW13^ii	116.2 (17)
H45A—N45—H45B	120.0	OW12^ii—OW91—OW13^ii	110 (2)
C12—C46—H46A	109.4

Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) −x+1/2, −y, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N29—H29A···O44^iii	0.88	2.16	3.023 (10)	167
N29—H29B···OW8^iii	0.88	2.45	3.168 (17)	139
N34—H34A···OW6	0.88	1.97	2.815 (13)	159
N34—H34B···OW6A	0.88	2.02	2.758 (9)	141
N40—H40A···OP4^ii	0.88	2.08	2.951 (8)	170
N40—H40B···OW5^ii	0.88	2.18	2.929 (8)	142
N45—H45B···O1AC^iv	0.88	2.17	3.043 (14)	174
N52—H52A···O28^v	0.88	2.13	2.864 (11)	141
N52—H52B···OW1^vi	0.88	2.07	2.937 (11)	167
N59—H59···OW4	0.88	2.04	2.914 (7)	170
N63—H63A···O51^vii	0.88	2.14	2.983 (9)	159
N63—H63B···OW6A^iii	0.88	1.94	2.811 (10)	170
OR7—H7R···OW3	0.84	1.93	2.756 (7)	169
OR8—H8R···OW5	0.84	2.20	2.831 (9)	132
OW1—H1W1···OW2	0.94	1.99	2.803 (11)	144
OW1—H1W2···O58^viii	0.94	1.94	2.853 (10)	165
OW2—H2W1···O39^i	0.94	1.87	2.648 (9)	139
OW2—H2W2···OP4	0.94	1.78	2.697 (10)	166
OW3—H3W1···OP5^viii	0.94	1.90	2.737 (8)	148
OW3—H3W2···OW2	0.94	2.25	2.827 (9)	119
OW4—H4W1···OW3	0.94	2.19	2.831 (9)	125
OW4—H4W2···O62	0.94	2.21	2.914 (7)	132
OW5—H5W1···O62^vi	0.94	1.95	2.760 (7)	144
OW5—H5W2···OR8	0.94	2.34	2.831 (9)	112
OW6—H6W3···OW14^ix	0.94	2.02	2.56 (3)	115
OW6—H6W4···OR8^x	0.94	1.83	2.759 (13)	171
OW6A—H6W1···OW8	0.94	2.22	2.786 (15)	118
OW8—H8W1···OW61^xi	0.94	1.83	2.41 (4)	118

Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) −x+1/2, −y, z−1/2; (iii) −x, y+1/2, −z+1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x+1, y, z; (vi) x+1/2, −y+1/2, −z+1; (vii) −x+1, y+1/2, −z+1/2; (viii) x−1/2, −y+1/2, −z+1; (ix) −x, y−1/2, −z+3/2; (x) x−1, y, z; (xi) −x, y−1/2, −z+1/2.