High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin

The hydration of the coenzyme cob(II)alamin has been studied using high-resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of 0.92 Å on the original D19 diffractometer with a prototype 4° × 64° detector at the high-flux reactor neutron source run by the Institute Laue-Langevin. The resulting structure provides hydrogen-bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif surrounded by flexible side chains with terminal functional groups may be significant for the efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultrahigh resolution was investigated by collecting time-of-flight neutron crystallographic data during commissioning of the TOPAZ diffracto­meter with a prototype array of 14 modular 2° × 21° detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.

Computing details

Data collection: Madness; data reduction: Madness; program(s) used to solve structure: SHELXL97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: COOT.

(final)

Crystal data

unknown	The unit cell parameters were taken from an X-ray structure measured on a laboratory source rather than using the neutron data reported here
Mr = 1635.84	Dx = 1.159 Mg m^−3
Orthorhombic, P212121	Melting point: unknown K
a = 15.9795 (9) Å	Neutron radiation, λ = 1.53798 Å
b = 21.8889 (13) Å	µ = 0.26 mm^−1
c = 26.8095 (18) Å	T = 293 K
V = 9377.3 (10) Å^3	1, red
Z = 4	4.5 × 1.4 × 1.3 mm
F(000) = 2777

Data collection

D19 diffractometer	Rint = 0.000
Radiation source: ILL	θmax = 55.4°, θmin = 2.6°
Graphite monochromator	h = 0→16
normal beam scans	k = 0→22
7970 measured reflections	l = −27→28
7970 independent reflections	5 standard reflections
5904 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycle	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.092	w = 1/[σ^2(Fo^2) + (0.1322P)^2 + 220.6702P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.261	(Δ/σ)max = 0.010
S = 1.05	Δρmax = 1.08 e Å^−3
7970 reflections	Δρmin = −0.73 e Å^−3
1844 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3181 restraints	Absolute structure parameter: 10 (10)

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	0.2676 (13)	0.4059 (9)	0.7489 (8)	0.042 (2)
P1	0.5168 (7)	0.2353 (5)	0.4767 (4)	0.053 (2)
N21	0.1565 (3)	0.3782 (2)	0.7312 (2)	0.0407 (12)
N22	0.2236 (3)	0.4808 (2)	0.7680 (2)	0.0474 (13)
N23	0.3768 (3)	0.4157 (2)	0.7687 (2)	0.0456 (13)
N24	0.2880 (3)	0.3184 (2)	0.7411 (2)	0.0433 (12)
C1	0.1473 (4)	0.3167 (3)	0.7074 (3)	0.0355 (14)
C2	0.0509 (4)	0.3011 (3)	0.7151 (3)	0.0433 (16)
C3	0.0116 (5)	0.3674 (3)	0.7172 (3)	0.0467 (17)
H3	−0.0400 (8)	0.3663 (7)	0.7434 (6)	0.059 (4)
C4	0.0852 (5)	0.4037 (3)	0.7378 (3)	0.0426 (16)
C5	0.0720 (5)	0.4638 (3)	0.7620 (3)	0.0444 (17)
C6	0.1400 (5)	0.4983 (3)	0.7735 (3)	0.0496 (18)
C7	0.1379 (5)	0.5624 (3)	0.7983 (3)	0.0478 (16)
C8	0.2254 (5)	0.5871 (3)	0.7841 (3)	0.0558 (19)
H8	0.2532 (12)	0.6136 (8)	0.8130 (7)	0.078 (5)
C9	0.2729 (5)	0.5272 (3)	0.7800 (4)	0.053 (2)
C10	0.3597 (5)	0.5237 (4)	0.7872 (4)	0.058 (2)
D10	0.3863 (11)	0.5598 (7)	0.7990 (6)	0.086 (9)*	0.69 (5)
C11	0.4058 (5)	0.4708 (4)	0.7848 (4)	0.064 (2)
C12	0.4948 (6)	0.4665 (4)	0.8018 (4)	0.068 (2)
C13	0.5260 (5)	0.4072 (4)	0.7757 (3)	0.0557 (19)
H13	0.5670 (11)	0.3829 (8)	0.8007 (7)	0.075 (5)
C14	0.4425 (5)	0.3739 (3)	0.7676 (3)	0.0508 (19)
C15	0.4337 (5)	0.3131 (3)	0.7584 (4)	0.055 (2)
C16	0.3561 (5)	0.2863 (3)	0.7466 (3)	0.0444 (17)
C17	0.3376 (4)	0.2169 (3)	0.7401 (3)	0.0420 (15)
C18	0.2498 (4)	0.2192 (3)	0.7139 (3)	0.0389 (15)
H18	0.2598 (10)	0.2261 (7)	0.6747 (4)	0.056 (4)
C19	0.2132 (5)	0.2784 (3)	0.7364 (4)	0.0406 (16)
H19	0.1888 (11)	0.2699 (7)	0.7722 (8)	0.059 (4)
C25	0.1724 (5)	0.3208 (4)	0.6522 (3)	0.0466 (19)
H25A	0.2376 (8)	0.3287 (8)	0.6482 (6)	0.062 (4)
H25B	0.1411 (12)	0.3570 (7)	0.6333 (6)	0.072 (5)
H25C	0.1591 (13)	0.2799 (7)	0.6323 (7)	0.075 (5)
C26	0.0135 (5)	0.2599 (4)	0.6744 (3)	0.0480 (19)
H26A	0.0438 (13)	0.2173 (6)	0.6741 (8)	0.085 (6)
H26B	0.0193 (14)	0.2805 (9)	0.6387 (5)	0.083 (6)
H26C	−0.0497 (9)	0.2511 (12)	0.6841 (9)	0.099 (7)
C27	−0.0153 (6)	0.4819 (4)	0.7738 (4)	0.069 (3)
H27A	−0.0435 (13)	0.5083 (12)	0.7466 (7)	0.101 (8)
H27B	−0.0199 (13)	0.5082 (13)	0.8053 (12)	0.116 (9)
H27C	−0.0556 (12)	0.4453 (8)	0.7777 (10)	0.101 (7)
C28	0.0674 (6)	0.6060 (4)	0.7822 (4)	0.062 (2)
H28A	0.0551 (15)	0.6021 (10)	0.7433 (5)	0.087 (6)
H28B	0.0835 (14)	0.6519 (6)	0.7912 (10)	0.095 (7)
H28C	0.0102 (10)	0.5965 (9)	0.8011 (8)	0.085 (6)
C29	0.5479 (10)	0.5241 (6)	0.7948 (6)	0.103 (4)
H29A	0.5224 (15)	0.5602 (13)	0.8163 (15)	0.128 (9)
H29B	0.6090 (18)	0.5173 (12)	0.8032 (14)	0.125 (9)
H29C	0.550 (3)	0.5407 (15)	0.7577 (9)	0.156 (12)
C30	0.4955 (7)	0.4551 (6)	0.8599 (5)	0.106 (4)
H30A	0.4613 (17)	0.4153 (10)	0.8681 (11)	0.118 (8)
H30B	0.4660 (19)	0.4892 (12)	0.8816 (10)	0.131 (10)
H30C	0.5578 (13)	0.4512 (17)	0.8721 (12)	0.145 (11)
C31	0.5138 (6)	0.2735 (5)	0.7641 (4)	0.062 (3)
H31A	0.5342 (14)	0.2558 (11)	0.7304 (7)	0.100 (7)
H31B	0.5009 (14)	0.2340 (7)	0.7846 (10)	0.102 (8)
H31C	0.5645 (17)	0.2970 (10)	0.7799 (12)	0.110 (9)
C32	0.3325 (5)	0.1884 (4)	0.7939 (3)	0.056 (2)
H32A	0.3893 (11)	0.1952 (11)	0.8138 (8)	0.090 (6)
H32B	0.3222 (16)	0.1406 (6)	0.7912 (7)	0.082 (6)
H32C	0.2855 (13)	0.2074 (11)	0.8165 (8)	0.095 (7)
C1A	0.0384 (4)	0.2720 (4)	0.7669 (3)	0.0499 (19)
H1A1	0.0630 (13)	0.3005 (9)	0.7964 (6)	0.080 (5)
H1A2	0.0718 (11)	0.2286 (7)	0.7692 (7)	0.070 (5)
C2A	−0.0521 (5)	0.2594 (4)	0.7823 (3)	0.063 (2)
O3A	−0.1131 (6)	0.2810 (6)	0.7612 (5)	0.093 (4)
N4A	−0.0591 (7)	0.2212 (4)	0.8215 (3)	0.087 (2)
D4A1	−0.0074 (10)	0.2022 (7)	0.8383 (5)	0.079 (5)	0.780 (16)
D4A2	−0.1183 (9)	0.2120 (7)	0.8329 (5)	0.079 (4)	0.780 (16)
C1B	−0.0184 (5)	0.3962 (4)	0.6673 (3)	0.055 (2)
H1B1	0.0216 (12)	0.3813 (10)	0.6375 (7)	0.083 (6)
H1B2	−0.0116 (15)	0.4453 (6)	0.6706 (9)	0.087 (6)
C2B	−0.1091 (5)	0.3820 (4)	0.6551 (3)	0.071 (3)
H2B1	−0.1246 (19)	0.3349 (7)	0.6522 (11)	0.117 (9)
H2B2	−0.1473 (13)	0.3960 (12)	0.6858 (7)	0.098 (7)
C3B	−0.1363 (5)	0.4171 (4)	0.6096 (4)	0.078 (3)
O4B	−0.1664 (11)	0.4693 (5)	0.6127 (5)	0.115 (6)
N5B	−0.1265 (6)	0.3885 (5)	0.5652 (4)	0.093 (3)
D5B1	−0.1001 (12)	0.3459 (7)	0.5633 (8)	0.109 (7)	0.780 (16)
D5B2	−0.1451 (13)	0.4109 (9)	0.5340 (6)	0.110 (7)	0.780 (16)
C1C	0.1339 (6)	0.5513 (4)	0.8557 (3)	0.062 (2)
H1C1	0.1838 (12)	0.5207 (9)	0.8655 (8)	0.090 (6)
H1C2	0.0764 (11)	0.5281 (9)	0.8649 (7)	0.082 (6)
C2C	0.1437 (5)	0.6093 (4)	0.8862 (3)	0.063 (2)
O3C	0.2132 (6)	0.6296 (6)	0.8979 (5)	0.094 (4)
N4C	0.0726 (6)	0.6375 (4)	0.9002 (3)	0.078 (2)
D4C1	0.0147 (9)	0.6201 (7)	0.8925 (6)	0.079 (5)	0.780 (16)
D4C2	0.0750 (10)	0.6802 (7)	0.9162 (6)	0.080 (5)	0.780 (16)
C1D	0.2233 (5)	0.6218 (4)	0.7333 (3)	0.066 (2)
H1D1	0.1874 (14)	0.6631 (8)	0.7371 (10)	0.097 (7)
H1D2	0.1918 (15)	0.5938 (10)	0.7061 (7)	0.098 (7)
C2D	0.3081 (6)	0.6371 (5)	0.7127 (4)	0.101 (4)
H2D1	0.3477 (17)	0.6642 (14)	0.7360 (11)	0.125 (9)
H2D2	0.3463 (19)	0.5976 (11)	0.7052 (13)	0.140 (11)
C3D	0.3010 (8)	0.6710 (6)	0.6642 (5)	0.126 (5)
O4D	0.2423 (12)	0.7051 (11)	0.6536 (7)	0.181 (11)
N5D	0.3653 (10)	0.6626 (10)	0.6325 (6)	0.183 (7)
D5D1	0.4122 (19)	0.6321 (16)	0.6410 (13)	0.211 (18)	0.780 (16)
D5D2	0.363 (2)	0.6841 (19)	0.5995 (10)	0.26 (3)	0.780 (16)
C1E	0.5680 (5)	0.4120 (4)	0.7237 (3)	0.068 (2)
H1E1	0.5331 (12)	0.4457 (10)	0.7022 (10)	0.100 (7)
H1E2	0.5647 (13)	0.3677 (7)	0.7062 (8)	0.079 (5)
C2E	0.6582 (5)	0.4321 (4)	0.7228 (4)	0.077 (3)
H2E1	0.6831 (16)	0.4279 (12)	0.6854 (7)	0.112 (9)
H2E2	0.6649 (12)	0.4795 (6)	0.7337 (10)	0.093 (7)
C3E	0.7131 (5)	0.3972 (4)	0.7581 (4)	0.070 (2)
O4E	0.7449 (10)	0.4224 (6)	0.7953 (5)	0.107 (5)
N5E	0.7273 (7)	0.3380 (4)	0.7481 (5)	0.093 (3)
D5E1	0.7088 (11)	0.3172 (8)	0.7164 (7)	0.090 (5)	0.780 (16)
D5E2	0.7720 (10)	0.3156 (7)	0.7674 (7)	0.090 (5)	0.780 (16)
C1F	0.4003 (5)	0.1791 (4)	0.7089 (3)	0.0489 (18)
H1F1	0.4547 (8)	0.1697 (8)	0.7311 (6)	0.063 (4)
H1F2	0.3717 (12)	0.1350 (6)	0.7037 (8)	0.076 (5)
C2F	0.4245 (5)	0.2066 (4)	0.6591 (3)	0.064 (2)
H2F1	0.3753 (11)	0.2045 (12)	0.6324 (7)	0.095 (7)
H2F2	0.4408 (14)	0.2545 (6)	0.6619 (8)	0.080 (6)
C3F	0.5015 (5)	0.1743 (4)	0.6391 (3)	0.058 (2)
O4F	0.5691 (6)	0.1755 (7)	0.6615 (5)	0.093 (4)
N5F	0.4911 (5)	0.1438 (3)	0.5966 (3)	0.0634 (17)
D5F	0.4345 (9)	0.1437 (6)	0.5800 (5)	0.080 (3)
C6F	0.5583 (7)	0.1134 (4)	0.5703 (4)	0.066 (3)
H6F1	0.5366 (12)	0.0709 (6)	0.5551 (7)	0.075 (5)
H6F2	0.6081 (12)	0.1026 (11)	0.5957 (8)	0.096 (7)
C7F	0.5950 (6)	0.1516 (4)	0.5288 (4)	0.061 (2)
H7F	0.6210 (13)	0.1923 (7)	0.5447 (7)	0.080 (6)
C8F	0.6612 (10)	0.1160 (6)	0.4991 (6)	0.075 (3)
H8F1	0.6858 (17)	0.1397 (14)	0.4695 (13)	0.111 (8)
H8F2	0.630 (2)	0.0743 (11)	0.4794 (11)	0.128 (10)
H8F3	0.707 (2)	0.1031 (15)	0.5203 (13)	0.109 (9)
C1G	0.1920 (5)	0.1634 (3)	0.7233 (3)	0.053 (2)
H1G1	0.1811 (12)	0.1552 (8)	0.7626 (5)	0.073 (5)
H1G2	0.1319 (10)	0.1740 (9)	0.7071 (9)	0.092 (7)
C2G	0.2202 (5)	0.1057 (3)	0.6953 (3)	0.057 (2)
O3G	0.2416 (8)	0.1079 (5)	0.6514 (4)	0.076 (3)
N4G	0.2189 (6)	0.0544 (4)	0.7229 (4)	0.080 (2)
D4G1	0.1993 (9)	0.0566 (5)	0.7593 (6)	0.072 (5)	0.780 (16)
D4G2	0.2318 (8)	0.0137 (6)	0.7061 (6)	0.079 (5)	0.780 (16)
O1P	0.5273 (7)	0.1687 (4)	0.4956 (4)	0.055 (2)
O2P	0.5928 (8)	0.2616 (6)	0.4543 (4)	0.069 (3)
O3P	0.4380 (8)	0.2366 (6)	0.4443 (5)	0.074 (3)
O4P	0.4989 (7)	0.2696 (4)	0.5285 (4)	0.057 (2)
C1R	0.4304 (6)	0.4197 (4)	0.5660 (4)	0.059 (2)
H1R	0.4346 (16)	0.4546 (8)	0.5381 (7)	0.094 (7)
C2R	0.4059 (5)	0.3574 (4)	0.5438 (3)	0.0501 (19)
H2R	0.3683 (12)	0.3640 (10)	0.5111 (6)	0.079 (6)
C3R	0.4949 (6)	0.3336 (4)	0.5298 (3)	0.0538 (19)
H3R	0.5113 (12)	0.3549 (7)	0.4951 (5)	0.071 (5)
C4R	0.5496 (6)	0.3589 (4)	0.5712 (4)	0.061 (2)
H4R	0.5536 (17)	0.3282 (9)	0.6020 (7)	0.094 (6)
C5R	0.6364 (7)	0.3766 (6)	0.5541 (5)	0.092 (3)
H5R1	0.6700 (16)	0.3996 (14)	0.5828 (11)	0.132 (10)
H5R2	0.6702 (14)	0.3377 (10)	0.5417 (12)	0.116 (9)
O6R	0.5085 (7)	0.4125 (5)	0.5896 (5)	0.066 (3)
O7R	0.3681 (9)	0.3201 (6)	0.5804 (5)	0.058 (3)
D7R	0.3338 (8)	0.2893 (6)	0.5643 (5)	0.049 (5)	0.71 (4)
O8R	0.6318 (15)	0.4225 (9)	0.5129 (11)	0.124 (6)
D8R1	0.6336 (18)	0.3999 (15)	0.4805 (10)	0.128 (10)	0.71 (4)
N1N	0.3714 (4)	0.4399 (3)	0.6039 (2)	0.0549 (15)
C2N	0.3664 (5)	0.4167 (3)	0.6511 (3)	0.0504 (19)
H2N	0.4109 (12)	0.3872 (9)	0.6654 (7)	0.072 (5)
N3N	0.2961 (4)	0.4334 (2)	0.6742 (2)	0.0482 (13)
C4N	0.1753 (6)	0.5000 (4)	0.6427 (4)	0.055 (2)
H4N	0.1384 (12)	0.4967 (9)	0.6747 (8)	0.080 (6)
C5N	0.1464 (7)	0.5327 (5)	0.6024 (4)	0.072 (3)
C6N	0.1957 (8)	0.5363 (5)	0.5586 (4)	0.078 (3)
C7N	0.2721 (7)	0.5078 (5)	0.5536 (4)	0.069 (3)
H7N	0.3093 (17)	0.5156 (14)	0.5226 (9)	0.127 (10)
C8N	0.2992 (6)	0.4746 (4)	0.5959 (3)	0.0529 (19)
C9N	0.2537 (5)	0.4704 (4)	0.6398 (3)	0.0498 (19)
C10N	0.0632 (9)	0.5648 (6)	0.6070 (5)	0.103 (4)
H10A	0.071 (2)	0.6112 (8)	0.6019 (17)	0.159 (13)
H10B	0.0351 (19)	0.5572 (19)	0.6412 (10)	0.152 (12)
H10C	0.0210 (15)	0.548 (2)	0.5815 (14)	0.162 (14)
C11N	0.1590 (10)	0.5708 (8)	0.5132 (6)	0.125 (6)
H11A	0.202 (2)	0.569 (2)	0.4846 (12)	0.184 (16)
H11B	0.148 (3)	0.6158 (11)	0.5235 (13)	0.178 (15)
H11C	0.101 (2)	0.556 (3)	0.5001 (16)	0.190 (16)
C51G	0.234 (3)	0.323 (2)	0.8825 (11)	0.239 (17)*	0.81 (2)
C52G	0.221 (2)	0.3897 (13)	0.8769 (13)	0.30 (2)*	0.81 (2)
D52A	0.1744	0.3966	0.8547	0.457*	0.81 (2)
D52B	0.2700	0.4083	0.8635	0.457*	0.81 (2)
D52C	0.2083	0.4072	0.9089	0.457*	0.81 (2)
C53G	0.320 (3)	0.310 (3)	0.903 (2)	0.50 (5)*	0.81 (2)
D53A	0.3174	0.2737	0.9231	0.747*	0.81 (2)
D53B	0.3385	0.3436	0.9224	0.747*	0.81 (2)
D53C	0.3578	0.3031	0.8756	0.747*	0.81 (2)
O54G	0.184 (3)	0.2881 (18)	0.8702 (13)	0.184 (13)*	0.81 (2)
C61G	0.5506 (15)	0.5683 (8)	0.6162 (9)	0.107 (7)*	0.582 (15)
C62G	0.6396 (14)	0.5484 (13)	0.6237 (12)	0.174 (14)*	0.582 (15)
D621	0.6533	0.5504	0.6585	0.261*	0.582 (15)
D622	0.6762	0.5749	0.6053	0.261*	0.582 (15)
D623	0.6462	0.5072	0.6121	0.261*	0.582 (15)
C63G	0.530 (3)	0.5768 (19)	0.5617 (11)	0.26 (2)*	0.582 (15)
D631	0.5561	0.6132	0.5495	0.391*	0.582 (15)
D632	0.4700	0.5805	0.5579	0.391*	0.582 (15)
D633	0.5490	0.5422	0.5431	0.391*	0.582 (15)
O64G	0.512 (3)	0.5722 (17)	0.6486 (19)	0.169 (15)*	0.582 (15)
O1W	0.7599 (12)	0.2601 (7)	0.4671 (6)	0.087 (5)	1.03 (2)
D1W1	0.7678 (9)	0.2556 (7)	0.5034 (6)	0.107 (5)	1.03 (2)
D1W2	0.6985 (11)	0.2562 (7)	0.4608 (7)	0.117 (6)	1.03 (2)
O2W	0.2245 (11)	0.7440 (10)	0.9298 (7)	0.079 (5)	0.81 (3)
D2W1	0.1646 (12)	0.7568 (6)	0.9321 (6)	0.083 (5)	0.81 (3)
D2W2	0.2223 (11)	0.7002 (10)	0.9187 (7)	0.103 (6)	0.81 (3)
O3W	0.1071 (11)	0.1293 (9)	0.5860 (7)	0.091 (6)	0.91 (3)
D3W1	0.1033 (10)	0.1719 (8)	0.5753 (6)	0.094 (5)	0.91 (3)
D3W2	0.1556 (10)	0.1227 (7)	0.6078 (6)	0.095 (5)	0.91 (3)
O4W	0.6743 (18)	0.2748 (12)	0.6588 (9)	0.129 (10)	0.88 (3)
D4W1	0.6410 (13)	0.2360 (13)	0.6615 (8)	0.135 (9)	0.88 (3)
D4W2	0.7163 (14)	0.2716 (10)	0.6308 (9)	0.134 (8)	0.88 (3)
O5W	0.3204 (19)	0.1199 (15)	0.5516 (11)	0.141 (13)	0.78 (3)
D5W1	0.3011 (17)	0.1123 (12)	0.5865 (11)	0.162 (11)	0.78 (3)
D5W2	0.2994 (15)	0.1611 (11)	0.5421 (7)	0.103 (7)	0.78 (3)
O7W	0.152 (2)	0.0583 (13)	0.8204 (8)	0.154 (10)	1.05 (3)
D7W1	0.1628 (15)	0.0270 (8)	0.8465 (8)	0.151 (9)	1.05 (3)
D7W2	0.1364 (16)	0.0974 (10)	0.8378 (9)	0.159 (9)	1.05 (3)
O6W	0.1053	0.1732	0.8707	0.172
D6W1	0.1377	0.2110	0.8700	0.185
D6W2	0.0948	0.1620	0.9057	0.249

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.041 (5)	0.036 (5)	0.049 (7)	0.003 (5)	0.001 (7)	−0.016 (7)
P1	0.059 (5)	0.044 (5)	0.054 (5)	0.001 (5)	0.003 (4)	−0.006 (4)
N21	0.040 (3)	0.032 (2)	0.050 (3)	0.004 (2)	−0.001 (2)	−0.004 (2)
N22	0.039 (3)	0.034 (3)	0.069 (4)	−0.001 (2)	0.002 (3)	−0.007 (2)
N23	0.039 (3)	0.032 (2)	0.066 (3)	−0.002 (2)	0.000 (3)	−0.008 (2)
N24	0.038 (3)	0.035 (2)	0.057 (3)	0.004 (2)	−0.010 (3)	−0.004 (2)
C1	0.032 (3)	0.032 (3)	0.043 (4)	−0.003 (3)	−0.002 (3)	−0.005 (3)
C2	0.030 (3)	0.043 (4)	0.057 (4)	0.003 (3)	0.000 (3)	−0.007 (3)
C3	0.041 (4)	0.042 (4)	0.057 (5)	−0.002 (3)	−0.005 (4)	−0.006 (3)
H3	0.040 (8)	0.068 (10)	0.071 (11)	0.006 (8)	0.017 (8)	0.005 (8)
C4	0.036 (4)	0.039 (3)	0.053 (4)	−0.001 (3)	0.006 (3)	−0.005 (3)
C5	0.037 (3)	0.039 (4)	0.057 (5)	0.003 (3)	0.003 (4)	−0.012 (3)
C6	0.041 (3)	0.042 (4)	0.066 (5)	0.010 (3)	0.002 (4)	−0.015 (3)
C7	0.040 (4)	0.033 (4)	0.070 (4)	0.007 (3)	−0.006 (4)	−0.010 (3)
C8	0.052 (4)	0.044 (4)	0.072 (5)	0.013 (3)	0.015 (4)	−0.017 (4)
H8	0.068 (11)	0.066 (11)	0.099 (14)	0.007 (9)	−0.025 (11)	−0.028 (10)
C9	0.041 (3)	0.036 (4)	0.083 (6)	0.003 (3)	0.005 (4)	−0.020 (4)
C10	0.044 (4)	0.030 (4)	0.100 (7)	−0.001 (3)	−0.009 (5)	−0.031 (4)
C11	0.039 (4)	0.048 (4)	0.105 (7)	0.008 (3)	−0.010 (4)	−0.023 (5)
C12	0.046 (4)	0.049 (4)	0.107 (6)	0.001 (4)	−0.019 (4)	−0.014 (4)
C13	0.041 (4)	0.047 (4)	0.079 (5)	0.001 (3)	−0.007 (4)	−0.001 (4)
H13	0.057 (10)	0.073 (11)	0.097 (13)	0.012 (10)	−0.030 (10)	−0.008 (10)
C14	0.038 (4)	0.038 (3)	0.077 (5)	0.000 (3)	−0.004 (4)	−0.010 (4)
C15	0.036 (4)	0.035 (3)	0.094 (6)	0.010 (3)	−0.001 (4)	−0.008 (4)
C16	0.040 (3)	0.031 (3)	0.062 (5)	0.000 (3)	−0.007 (4)	0.001 (3)
C17	0.038 (4)	0.037 (3)	0.051 (4)	0.005 (3)	−0.004 (3)	0.002 (3)
C18	0.035 (3)	0.035 (3)	0.046 (4)	−0.003 (3)	0.009 (3)	0.005 (3)
H18	0.058 (9)	0.058 (9)	0.053 (10)	0.000 (8)	−0.012 (8)	−0.008 (8)
C19	0.037 (3)	0.030 (3)	0.055 (5)	0.000 (3)	−0.001 (4)	−0.004 (3)
H19	0.058 (10)	0.048 (9)	0.071 (12)	−0.001 (8)	0.012 (9)	0.000 (8)
C25	0.040 (5)	0.055 (5)	0.045 (4)	0.004 (5)	−0.007 (4)	−0.014 (4)
H25A	0.054 (10)	0.075 (11)	0.057 (9)	−0.031 (9)	0.016 (8)	−0.015 (8)
H25B	0.078 (12)	0.070 (11)	0.069 (11)	0.019 (10)	0.001 (10)	0.021 (9)
H25C	0.094 (14)	0.058 (10)	0.074 (11)	−0.006 (10)	−0.006 (10)	−0.027 (9)
C26	0.037 (5)	0.042 (5)	0.064 (5)	−0.012 (4)	−0.004 (5)	−0.007 (4)
H26A	0.102 (15)	0.052 (10)	0.099 (14)	0.012 (11)	−0.014 (12)	−0.018 (10)
H26B	0.084 (13)	0.079 (12)	0.086 (14)	−0.022 (11)	−0.025 (12)	−0.012 (11)
H26C	0.050 (11)	0.138 (18)	0.111 (16)	−0.032 (12)	0.004 (11)	−0.035 (14)
C27	0.038 (5)	0.076 (7)	0.095 (8)	−0.001 (5)	0.023 (6)	−0.043 (7)
H27A	0.059 (12)	0.143 (19)	0.101 (16)	0.053 (13)	0.006 (11)	0.004 (14)
H27B	0.061 (12)	0.136 (18)	0.15 (2)	0.008 (12)	0.018 (13)	−0.095 (17)
H27C	0.063 (12)	0.081 (13)	0.16 (2)	−0.023 (11)	0.031 (13)	−0.044 (14)
C28	0.048 (5)	0.049 (5)	0.090 (7)	0.007 (4)	−0.004 (5)	−0.015 (5)
H28A	0.098 (15)	0.091 (13)	0.073 (13)	0.008 (12)	−0.006 (12)	0.008 (11)
H28B	0.093 (14)	0.040 (9)	0.151 (19)	0.017 (10)	−0.011 (14)	−0.029 (11)
H28C	0.065 (12)	0.083 (13)	0.107 (15)	0.023 (11)	0.009 (12)	−0.007 (11)
C29	0.061 (7)	0.057 (6)	0.189 (13)	−0.006 (6)	−0.011 (9)	−0.031 (8)
H29A	0.057 (13)	0.088 (15)	0.24 (3)	−0.025 (13)	−0.019 (16)	−0.041 (18)
H29B	0.071 (15)	0.094 (16)	0.21 (3)	−0.026 (14)	−0.025 (17)	−0.024 (16)
H29C	0.14 (2)	0.105 (19)	0.22 (3)	−0.059 (18)	−0.01 (2)	0.04 (2)
C30	0.091 (10)	0.131 (11)	0.097 (6)	0.003 (9)	−0.025 (7)	−0.041 (7)
H30A	0.103 (18)	0.14 (2)	0.110 (17)	−0.013 (17)	0.011 (15)	0.012 (16)
H30B	0.14 (2)	0.128 (19)	0.13 (2)	0.073 (17)	−0.048 (17)	−0.036 (16)
H30C	0.13 (2)	0.18 (3)	0.12 (2)	0.04 (2)	−0.062 (19)	−0.009 (19)
C31	0.036 (5)	0.050 (6)	0.101 (8)	0.013 (5)	0.002 (6)	0.000 (6)
H31A	0.069 (13)	0.101 (16)	0.132 (19)	0.044 (12)	−0.008 (13)	−0.032 (15)
H31B	0.089 (15)	0.048 (11)	0.17 (2)	0.021 (11)	−0.053 (16)	0.021 (13)
H31C	0.081 (14)	0.071 (13)	0.18 (2)	0.033 (12)	−0.056 (16)	−0.046 (14)
C32	0.054 (6)	0.062 (6)	0.054 (5)	−0.002 (6)	0.001 (4)	0.013 (5)
H32A	0.095 (16)	0.098 (15)	0.076 (13)	−0.004 (13)	−0.010 (12)	0.016 (11)
H32B	0.130 (18)	0.056 (10)	0.059 (11)	−0.014 (12)	−0.003 (11)	0.008 (9)
H32C	0.096 (16)	0.108 (16)	0.082 (14)	0.014 (14)	0.012 (13)	0.018 (12)
C1A	0.038 (4)	0.055 (5)	0.057 (4)	−0.001 (4)	0.004 (4)	0.003 (4)
H1A1	0.084 (13)	0.099 (14)	0.056 (11)	0.005 (12)	−0.012 (10)	−0.006 (10)
H1A2	0.058 (10)	0.069 (11)	0.084 (12)	0.013 (10)	0.005 (10)	0.004 (10)
C2A	0.039 (4)	0.063 (5)	0.088 (6)	−0.002 (4)	0.015 (4)	0.003 (4)
O3A	0.034 (5)	0.118 (10)	0.126 (11)	−0.011 (7)	0.011 (6)	0.036 (9)
N4A	0.067 (6)	0.107 (7)	0.087 (6)	−0.022 (5)	0.016 (5)	0.019 (5)
D4A1	0.063 (9)	0.109 (12)	0.066 (9)	−0.012 (9)	−0.018 (8)	0.031 (8)
D4A2	0.062 (10)	0.104 (11)	0.071 (9)	−0.016 (9)	0.020 (8)	0.005 (8)
C1B	0.043 (5)	0.055 (5)	0.066 (5)	−0.003 (4)	−0.003 (4)	0.009 (4)
H1B1	0.071 (12)	0.100 (14)	0.077 (13)	0.027 (12)	0.023 (11)	0.008 (11)
H1B2	0.106 (16)	0.042 (10)	0.114 (16)	−0.009 (11)	−0.002 (13)	0.004 (10)
C2B	0.042 (5)	0.069 (6)	0.101 (7)	−0.001 (5)	−0.017 (5)	0.008 (6)
H2B1	0.13 (2)	0.075 (14)	0.14 (2)	−0.033 (15)	−0.056 (17)	0.044 (14)
H2B2	0.075 (14)	0.128 (19)	0.091 (15)	−0.006 (14)	−0.003 (12)	−0.006 (14)
C3B	0.068 (6)	0.074 (6)	0.091 (6)	0.017 (5)	−0.019 (5)	−0.002 (5)
O4B	0.146 (14)	0.085 (8)	0.113 (11)	0.049 (9)	−0.043 (11)	−0.011 (7)
N5B	0.085 (6)	0.101 (7)	0.094 (6)	0.010 (6)	−0.003 (6)	−0.010 (5)
D5B1	0.122 (15)	0.057 (9)	0.147 (17)	0.050 (10)	0.005 (12)	−0.010 (9)
D5B2	0.133 (16)	0.129 (16)	0.070 (11)	0.023 (13)	−0.016 (11)	0.010 (10)
C1C	0.061 (6)	0.057 (6)	0.067 (5)	0.004 (5)	0.009 (4)	−0.019 (4)
H1C1	0.111 (17)	0.073 (13)	0.087 (14)	0.013 (13)	−0.014 (13)	0.018 (11)
H1C2	0.096 (15)	0.083 (13)	0.067 (12)	−0.019 (13)	0.004 (11)	−0.013 (10)
C2C	0.065 (5)	0.063 (5)	0.062 (5)	0.012 (5)	−0.007 (5)	−0.021 (4)
O3C	0.064 (6)	0.095 (9)	0.123 (11)	0.010 (7)	−0.023 (8)	−0.048 (8)
N4C	0.074 (5)	0.071 (6)	0.089 (6)	0.012 (5)	0.013 (5)	−0.024 (5)
D4C1	0.063 (9)	0.085 (10)	0.087 (10)	−0.012 (9)	−0.001 (8)	−0.046 (8)
D4C2	0.079 (10)	0.061 (9)	0.102 (11)	0.006 (8)	−0.001 (8)	−0.025 (8)
C1D	0.053 (5)	0.061 (6)	0.084 (6)	0.006 (5)	0.008 (5)	−0.002 (4)
H1D1	0.094 (15)	0.076 (13)	0.120 (17)	0.026 (13)	0.024 (14)	0.011 (13)
H1D2	0.102 (17)	0.106 (17)	0.085 (15)	0.002 (14)	0.006 (13)	0.006 (13)
C2D	0.071 (7)	0.119 (10)	0.113 (9)	0.014 (7)	0.037 (7)	0.030 (7)
H2D1	0.090 (17)	0.14 (2)	0.14 (2)	−0.042 (17)	0.002 (16)	−0.003 (18)
H2D2	0.12 (2)	0.13 (2)	0.17 (2)	0.075 (18)	0.028 (19)	0.042 (19)
C3D	0.103 (9)	0.134 (11)	0.142 (11)	0.035 (8)	0.055 (8)	0.059 (9)
O4D	0.160 (18)	0.21 (2)	0.169 (18)	0.094 (16)	0.070 (15)	0.096 (17)
N5D	0.152 (13)	0.256 (19)	0.141 (12)	0.067 (13)	0.085 (11)	0.056 (12)
D5D1	0.17 (3)	0.25 (4)	0.22 (3)	0.11 (3)	0.09 (3)	0.03 (3)
D5D2	0.21 (3)	0.44 (7)	0.14 (2)	0.06 (4)	0.10 (2)	0.13 (3)
C1E	0.041 (4)	0.080 (7)	0.084 (6)	0.000 (5)	−0.001 (4)	0.010 (5)
H1E1	0.070 (13)	0.102 (16)	0.128 (19)	−0.009 (12)	−0.003 (13)	0.046 (15)
H1E2	0.069 (12)	0.077 (13)	0.091 (14)	0.000 (11)	0.013 (11)	0.005 (11)
C2E	0.044 (5)	0.086 (7)	0.101 (7)	−0.001 (5)	0.004 (5)	0.008 (6)
H2E1	0.081 (15)	0.095 (16)	0.16 (2)	−0.002 (13)	0.034 (16)	0.036 (17)
H2E2	0.055 (11)	0.067 (12)	0.16 (2)	0.003 (11)	0.002 (13)	0.014 (13)
C3E	0.041 (5)	0.065 (5)	0.104 (7)	0.008 (5)	0.002 (5)	−0.002 (5)
O4E	0.093 (10)	0.089 (9)	0.139 (12)	0.006 (8)	−0.039 (9)	−0.021 (8)
N5E	0.060 (6)	0.063 (5)	0.156 (11)	0.005 (5)	0.002 (6)	−0.013 (5)
D5E1	0.063 (10)	0.074 (10)	0.132 (15)	0.003 (9)	−0.003 (10)	−0.016 (10)
D5E2	0.072 (11)	0.051 (8)	0.147 (16)	−0.004 (8)	0.000 (11)	−0.009 (9)
C1F	0.050 (5)	0.041 (4)	0.056 (5)	−0.002 (4)	0.000 (4)	−0.001 (4)
H1F1	0.055 (10)	0.055 (9)	0.079 (12)	0.022 (8)	0.016 (9)	0.022 (9)
H1F2	0.082 (13)	0.048 (10)	0.098 (14)	0.003 (10)	0.013 (11)	−0.006 (9)
C2F	0.057 (5)	0.066 (6)	0.069 (6)	0.018 (5)	0.015 (5)	0.004 (5)
H2F1	0.067 (13)	0.133 (19)	0.087 (15)	0.044 (14)	−0.003 (12)	0.015 (13)
H2F2	0.095 (14)	0.055 (10)	0.088 (13)	0.005 (11)	0.040 (12)	0.011 (9)
C3F	0.052 (5)	0.051 (5)	0.070 (5)	0.012 (4)	0.010 (4)	0.000 (4)
O4F	0.061 (6)	0.118 (10)	0.100 (9)	0.031 (8)	−0.003 (6)	−0.037 (8)
N5F	0.064 (5)	0.059 (4)	0.067 (4)	0.023 (4)	0.005 (4)	0.002 (3)
D5F	0.076 (8)	0.094 (8)	0.071 (7)	0.022 (7)	0.008 (7)	−0.006 (6)
C6F	0.085 (7)	0.045 (5)	0.067 (6)	0.022 (5)	0.017 (5)	0.013 (4)
H6F1	0.091 (14)	0.061 (11)	0.072 (12)	0.019 (11)	0.036 (11)	−0.002 (9)
H6F2	0.074 (13)	0.088 (15)	0.125 (18)	0.039 (12)	−0.006 (13)	0.027 (13)
C7F	0.053 (5)	0.062 (6)	0.067 (6)	0.017 (5)	0.010 (4)	0.000 (4)
H7F	0.087 (14)	0.081 (14)	0.072 (12)	0.019 (12)	0.009 (11)	−0.010 (10)
C8F	0.080 (8)	0.058 (7)	0.089 (9)	0.017 (7)	0.024 (7)	−0.014 (7)
H8F1	0.091 (16)	0.110 (18)	0.13 (2)	0.011 (15)	0.048 (17)	0.005 (17)
H8F2	0.17 (3)	0.060 (13)	0.15 (2)	−0.001 (16)	−0.02 (2)	−0.067 (15)
H8F3	0.101 (18)	0.12 (2)	0.11 (2)	0.009 (17)	0.054 (17)	−0.005 (16)
C1G	0.042 (5)	0.034 (4)	0.084 (6)	−0.009 (4)	−0.004 (5)	−0.004 (4)
H1G1	0.064 (11)	0.047 (9)	0.108 (16)	−0.011 (9)	0.021 (12)	−0.002 (10)
H1G2	0.063 (12)	0.059 (11)	0.16 (2)	0.034 (10)	0.001 (13)	0.008 (12)
C2G	0.047 (5)	0.037 (4)	0.086 (6)	−0.001 (4)	−0.010 (5)	−0.004 (4)
O3G	0.086 (9)	0.065 (7)	0.077 (6)	0.019 (6)	−0.014 (6)	−0.012 (5)
N4G	0.066 (5)	0.053 (5)	0.121 (7)	0.000 (4)	0.008 (6)	0.016 (5)
D4G1	0.059 (8)	0.033 (6)	0.125 (13)	−0.002 (6)	0.010 (9)	0.032 (8)
D4G2	0.062 (9)	0.039 (7)	0.135 (13)	0.005 (7)	0.032 (8)	−0.022 (8)
O1P	0.069 (6)	0.047 (4)	0.051 (5)	0.009 (4)	0.007 (4)	−0.011 (4)
O2P	0.070 (6)	0.080 (7)	0.057 (6)	−0.003 (6)	0.019 (5)	0.014 (5)
O3P	0.066 (6)	0.086 (8)	0.069 (7)	0.010 (6)	−0.009 (5)	−0.002 (6)
O4P	0.076 (7)	0.038 (4)	0.056 (5)	0.008 (5)	0.006 (5)	0.001 (4)
C1R	0.054 (5)	0.044 (4)	0.079 (6)	0.002 (4)	0.019 (4)	−0.007 (4)
H1R	0.122 (18)	0.077 (13)	0.082 (13)	0.017 (13)	0.070 (14)	0.006 (11)
C2R	0.043 (4)	0.044 (4)	0.063 (5)	−0.001 (4)	0.014 (4)	0.005 (4)
H2R	0.061 (11)	0.094 (14)	0.081 (14)	0.007 (11)	−0.001 (11)	−0.021 (11)
C3R	0.049 (4)	0.040 (4)	0.072 (6)	0.004 (4)	0.007 (4)	−0.003 (4)
H3R	0.069 (12)	0.070 (11)	0.074 (12)	0.013 (10)	0.043 (10)	−0.027 (10)
C4R	0.049 (4)	0.057 (5)	0.077 (6)	0.009 (4)	0.005 (4)	−0.015 (4)
H4R	0.109 (17)	0.079 (14)	0.093 (15)	−0.018 (13)	−0.019 (14)	0.004 (12)
C5R	0.049 (6)	0.104 (9)	0.122 (10)	−0.003 (6)	0.014 (6)	−0.036 (7)
H5R1	0.072 (16)	0.14 (2)	0.18 (3)	−0.002 (17)	−0.015 (18)	−0.01 (2)
H5R2	0.063 (14)	0.14 (2)	0.15 (2)	0.015 (15)	0.004 (14)	−0.027 (18)
O6R	0.058 (5)	0.048 (5)	0.093 (8)	−0.001 (5)	0.008 (5)	−0.017 (5)
O7R	0.070 (7)	0.039 (5)	0.065 (7)	0.006 (6)	0.017 (6)	0.010 (5)
D7R	0.044 (8)	0.031 (8)	0.072 (9)	−0.016 (6)	0.003 (6)	−0.016 (6)
O8R	0.128 (15)	0.103 (13)	0.142 (17)	−0.039 (11)	0.046 (13)	−0.009 (9)
D8R1	0.127 (19)	0.17 (2)	0.092 (16)	−0.014 (18)	0.026 (16)	0.011 (16)
N1N	0.051 (3)	0.050 (3)	0.063 (4)	0.004 (3)	0.004 (3)	−0.003 (3)
C2N	0.044 (5)	0.052 (5)	0.055 (4)	0.008 (4)	0.001 (4)	−0.011 (4)
H2N	0.073 (13)	0.073 (12)	0.070 (12)	0.016 (11)	−0.002 (10)	0.007 (9)
N3N	0.044 (3)	0.044 (3)	0.057 (3)	0.005 (3)	0.001 (2)	−0.001 (2)
C4N	0.051 (5)	0.056 (5)	0.058 (5)	0.011 (4)	0.007 (4)	0.002 (4)
H4N	0.065 (12)	0.081 (13)	0.094 (15)	0.006 (10)	0.019 (12)	−0.014 (11)
C5N	0.074 (6)	0.061 (6)	0.080 (6)	0.021 (5)	0.010 (5)	0.018 (5)
C6N	0.085 (6)	0.078 (6)	0.071 (5)	0.027 (5)	0.009 (5)	0.025 (5)
C7N	0.075 (6)	0.067 (6)	0.065 (5)	0.018 (5)	0.007 (5)	0.008 (5)
H7N	0.13 (2)	0.14 (2)	0.111 (19)	−0.024 (18)	−0.023 (18)	0.079 (17)
C8N	0.054 (5)	0.046 (5)	0.059 (4)	0.006 (4)	0.010 (4)	−0.007 (3)
C9N	0.050 (4)	0.042 (4)	0.057 (4)	0.008 (4)	0.007 (4)	−0.001 (3)
C10N	0.100 (10)	0.103 (10)	0.105 (10)	0.062 (9)	0.009 (7)	0.010 (9)
H10A	0.13 (2)	0.12 (2)	0.23 (3)	0.07 (2)	0.04 (2)	0.03 (2)
H10B	0.083 (16)	0.19 (3)	0.19 (3)	0.050 (18)	0.038 (19)	0.04 (2)
H10C	0.065 (16)	0.22 (3)	0.20 (3)	0.065 (19)	−0.021 (18)	−0.04 (3)
C11N	0.144 (13)	0.132 (12)	0.100 (9)	0.059 (12)	0.003 (10)	0.060 (10)
H11A	0.19 (3)	0.24 (4)	0.12 (2)	0.08 (3)	0.01 (2)	0.07 (3)
H11B	0.22 (3)	0.15 (2)	0.16 (3)	0.11 (3)	0.01 (2)	0.09 (2)
H11C	0.19 (3)	0.25 (4)	0.13 (3)	0.03 (3)	−0.02 (3)	0.09 (3)
O1W	0.097 (13)	0.087 (9)	0.077 (10)	0.022 (9)	−0.008 (10)	−0.012 (8)
D1W1	0.110 (11)	0.121 (11)	0.092 (10)	0.032 (8)	−0.028 (9)	−0.015 (8)
D1W2	0.074 (9)	0.119 (12)	0.160 (16)	0.016 (9)	0.007 (9)	0.012 (9)
O2W	0.050 (10)	0.079 (13)	0.109 (14)	0.000 (10)	−0.005 (9)	−0.003 (10)
D2W1	0.081 (11)	0.074 (9)	0.092 (11)	0.014 (9)	−0.007 (9)	−0.013 (7)
D2W2	0.091 (12)	0.096 (12)	0.122 (14)	0.001 (10)	0.003 (10)	−0.039 (10)
O3W	0.067 (10)	0.091 (13)	0.117 (14)	−0.011 (11)	−0.031 (10)	0.014 (11)
D3W1	0.095 (11)	0.073 (9)	0.114 (11)	−0.007 (9)	−0.030 (8)	0.011 (8)
D3W2	0.083 (10)	0.098 (11)	0.104 (11)	0.006 (8)	−0.010 (8)	0.037 (8)
O4W	0.088 (17)	0.19 (3)	0.113 (18)	0.009 (17)	−0.006 (14)	−0.059 (19)
D4W1	0.088 (14)	0.18 (2)	0.138 (17)	−0.024 (13)	−0.015 (11)	−0.052 (15)
D4W2	0.110 (15)	0.145 (17)	0.146 (19)	−0.048 (13)	−0.008 (13)	−0.013 (13)
O5W	0.093 (18)	0.25 (4)	0.084 (17)	0.01 (2)	0.014 (14)	0.03 (2)
D5W1	0.13 (2)	0.16 (2)	0.20 (3)	−0.015 (17)	−0.04 (2)	0.04 (2)
D5W2	0.094 (15)	0.126 (16)	0.088 (13)	−0.012 (12)	0.008 (10)	0.010 (11)
O7W	0.19 (2)	0.14 (2)	0.128 (18)	0.01 (2)	0.051 (17)	0.007 (17)
D7W1	0.21 (2)	0.120 (12)	0.122 (13)	−0.043 (14)	0.007 (14)	0.038 (10)
D7W2	0.166 (19)	0.153 (18)	0.157 (19)	−0.021 (16)	0.038 (15)	0.030 (14)
O6W	0.163	0.188	0.166	−0.072	0.002	0.042
D6W1	0.166	0.174	0.215	−0.057	0.011	−0.009
D6W2	0.259	0.269	0.219	−0.058	−0.030	0.060

Geometric parameters (Å, º)

Co1—N23	1.84 (2)	C2B—C3B	1.506 (12)
Co1—N22	1.856 (18)	C3B—O4B	1.242 (11)
Co1—N21	1.94 (2)	C3B—N5B	1.354 (11)
Co1—N24	1.954 (19)	C1C—H1C1	1.073 (13)
Co1—N3N	2.14 (2)	C1C—H1C2	1.078 (14)
P1—O2P	1.472 (11)	C1C—C2C	1.521 (11)
P1—O3P	1.531 (12)	C2C—O3C	1.236 (11)
P1—O1P	1.552 (10)	C2C—N4C	1.345 (10)
P1—O4P	1.604 (10)	C1D—H1D2	1.075 (14)
N21—C4	1.282 (9)	C1D—H1D1	1.076 (13)
N21—C1	1.497 (9)	C1D—C2D	1.501 (11)
N22—C9	1.325 (10)	C2D—H2D1	1.068 (14)
N22—C6	1.397 (10)	C2D—H2D2	1.078 (14)
N23—C11	1.362 (10)	C2D—C3D	1.501 (14)
N23—C14	1.394 (10)	C3D—O4D	1.233 (13)
N24—C16	1.303 (9)	C3D—N5D	1.348 (11)
N24—C19	1.487 (10)	C1E—H1E2	1.078 (13)
C1—C25	1.535 (11)	C1E—H1E1	1.092 (13)
C1—C19	1.555 (11)	C1E—C2E	1.507 (11)
C1—C2	1.591 (10)	C2E—H2E2	1.082 (14)
C2—C26	1.535 (11)	C2E—H2E1	1.084 (14)
C2—C1A	1.542 (7)	C2E—C3E	1.500 (13)
C2—C3	1.581 (11)	C3E—O4E	1.246 (11)
C3—H3	1.082 (12)	C3E—N5E	1.343 (10)
C3—C4	1.523 (11)	C1F—H1F1	1.073 (13)
C3—C1B	1.556 (7)	C1F—H1F2	1.076 (13)
C4—C5	1.482 (11)	C1F—C2F	1.516 (10)
C5—C6	1.360 (12)	C2F—H2F1	1.063 (14)
C5—C27	1.485 (13)	C2F—H2F2	1.081 (13)
C6—C7	1.551 (10)	C2F—C3F	1.518 (11)
C7—C28	1.539 (12)	C3F—O4F	1.236 (11)
C7—C8	1.548 (12)	C3F—N5F	1.330 (9)
C7—C1C	1.559 (8)	N5F—C6F	1.446 (13)
C8—H8	1.065 (13)	C6F—H6F2	1.073 (14)
C8—C9	1.519 (11)	C6F—H6F1	1.074 (13)
C8—C1D	1.560 (8)	C6F—C7F	1.509 (14)
C9—C10	1.403 (12)	C7F—H7F	1.071 (14)
C10—C11	1.374 (12)	C7F—O1P	1.449 (15)
C11—C12	1.496 (13)	C7F—C8F	1.537 (16)
C12—C29	1.530 (17)	C8F—H8F3	0.97 (6)
C12—C13	1.556 (13)	C8F—H8F1	1.02 (5)
C12—C30	1.578 (19)	C8F—H8F2	1.16 (3)
C13—H13	1.077 (13)	C1G—H1G2	1.080 (13)
C13—C14	1.536 (11)	C1G—H1G1	1.081 (14)
C13—C1E	1.550 (9)	C1G—C2G	1.535 (11)
C14—C15	1.360 (11)	C2G—O3G	1.228 (11)
C15—C16	1.408 (12)	C2G—N4G	1.346 (10)
C15—C31	1.553 (9)	O4P—C3R	1.403 (14)
C16—C17	1.559 (11)	C1R—H1R	1.071 (13)
C17—C1F	1.546 (7)	C1R—O6R	1.407 (16)
C17—C18	1.569 (11)	C1R—N1N	1.455 (11)
C17—C32	1.575 (9)	C1R—C2R	1.540 (13)
C18—H18	1.072 (13)	C2R—H2R	1.073 (14)
C18—C19	1.546 (10)	C2R—O7R	1.411 (14)
C18—C1G	1.552 (7)	C2R—C3R	1.560 (13)
C19—H19	1.05 (3)	C3R—H3R	1.073 (13)
C25—H25A	1.062 (12)	C3R—C4R	1.518 (14)
C25—H25C	1.064 (12)	C4R—H4R	1.066 (14)
C25—H25B	1.065 (13)	C4R—O6R	1.431 (14)
C26—H26A	1.051 (13)	C4R—C5R	1.511 (16)
C26—H26C	1.061 (13)	C5R—H5R2	1.062 (14)
C26—H26B	1.062 (13)	C5R—H5R1	1.065 (14)
C27—H27B	1.03 (3)	C5R—O8R	1.49 (3)
C27—H27C	1.033 (13)	N1N—C2N	1.367 (12)
C27—H27A	1.034 (14)	N1N—C8N	1.397 (11)
C28—H28B	1.064 (13)	C2N—H2N	1.03 (2)
C28—H28A	1.065 (13)	C2N—N3N	1.334 (11)
C28—H28C	1.066 (13)	N3N—C9N	1.403 (11)
C29—H29B	1.01 (4)	C4N—H4N	1.04 (2)
C29—H29A	1.06 (4)	C4N—C5N	1.376 (14)
C29—H29C	1.059 (14)	C4N—C9N	1.412 (13)
C30—H30C	1.051 (14)	C5N—C6N	1.415 (15)
C30—H30A	1.053 (14)	C5N—C10N	1.510 (17)
C30—H30B	1.056 (14)	C6N—C7N	1.378 (15)
C31—H31A	1.037 (15)	C6N—C11N	1.549 (18)
C31—H31B	1.044 (14)	C7N—H7N	1.04 (2)
C31—H31C	1.05 (3)	C7N—C8N	1.415 (14)
C32—H32C	1.051 (13)	C8N—C9N	1.386 (12)
C32—H32B	1.060 (13)	C10N—H10C	1.027 (15)
C32—H32A	1.064 (13)	C10N—H10A	1.032 (15)
C1A—H1A1	1.079 (13)	C10N—H10B	1.034 (15)
C1A—H1A2	1.092 (13)	C11N—H11C	1.035 (15)
C1A—C2A	1.529 (11)	C11N—H11A	1.035 (15)
C2A—O3A	1.223 (11)	C11N—H11B	1.039 (15)
C2A—N4A	1.348 (10)	C51G—O54G	1.16 (5)
C1B—H1B1	1.073 (13)	C51G—C52G	1.48 (4)
C1B—H1B2	1.084 (13)	C51G—C53G	1.50 (4)
C1B—C2B	1.518 (10)	C61G—O64G	1.07 (5)
C2B—H2B1	1.065 (14)	C61G—C62G	1.50 (3)
C2B—H2B2	1.070 (14)	C61G—C63G	1.51 (3)
N23—Co1—N22	100.2 (9)	H1B1—C1B—C3	109.4 (13)
N23—Co1—N21	168.3 (12)	H1B2—C1B—C3	107.5 (14)
N22—Co1—N21	89.8 (9)	C2B—C1B—C3	113.3 (6)
N23—Co1—N24	89.3 (9)	H2B1—C2B—H2B2	102 (2)
N22—Co1—N24	163.4 (12)	H2B1—C2B—C3B	111.6 (15)
N21—Co1—N24	79.6 (7)	H2B2—C2B—C3B	108.2 (16)
N23—Co1—N3N	92.0 (9)	H2B1—C2B—C1B	116.0 (17)
N22—Co1—N3N	95.2 (9)	H2B2—C2B—C1B	108.7 (14)
N21—Co1—N3N	93.1 (8)	C3B—C2B—C1B	110.2 (7)
N24—Co1—N3N	98.0 (8)	O4B—C3B—N5B	122.0 (10)
O2P—P1—O3P	116.1 (7)	O4B—C3B—C2B	121.8 (10)
O2P—P1—O1P	114.2 (7)	N5B—C3B—C2B	116.2 (8)
O3P—P1—O1P	107.0 (6)	H1C1—C1C—H1C2	106.5 (19)
O2P—P1—O4P	108.5 (6)	H1C1—C1C—C2C	108.1 (14)
O3P—P1—O4P	109.7 (7)	H1C2—C1C—C2C	110.8 (12)
O1P—P1—O4P	100.2 (6)	H1C1—C1C—C7	108.0 (13)
C4—N21—C1	111.2 (6)	H1C2—C1C—C7	109.6 (12)
C4—N21—Co1	130.2 (7)	C2C—C1C—C7	113.4 (6)
C1—N21—Co1	118.5 (7)	O3C—C2C—N4C	121.6 (9)
C9—N22—C6	109.4 (6)	O3C—C2C—C1C	121.9 (8)
C9—N22—Co1	121.2 (8)	N4C—C2C—C1C	116.5 (8)
C6—N22—Co1	129.4 (8)	H1D2—C1D—H1D1	107 (2)
C11—N23—C14	109.3 (6)	H1D2—C1D—C2D	107.5 (15)
C11—N23—Co1	121.3 (7)	H1D1—C1D—C2D	109.1 (15)
C14—N23—Co1	129.3 (7)	H1D2—C1D—C8	109.0 (14)
C16—N24—C19	111.3 (5)	H1D1—C1D—C8	109.6 (15)
C16—N24—Co1	130.9 (8)	C2D—C1D—C8	114.2 (7)
C19—N24—Co1	116.9 (7)	H2D1—C2D—H2D2	103 (3)
N21—C1—C25	109.3 (6)	H2D1—C2D—C3D	106 (2)
N21—C1—C19	101.8 (5)	H2D2—C2D—C3D	106.1 (19)
C25—C1—C19	109.7 (6)	H2D1—C2D—C1D	116.5 (18)
N21—C1—C2	103.5 (5)	H2D2—C2D—C1D	114 (2)
C25—C1—C2	113.0 (6)	C3D—C2D—C1D	111.1 (8)
C19—C1—C2	118.4 (6)	O4D—C3D—N5D	121.1 (12)
C26—C2—C1A	110.3 (5)	O4D—C3D—C2D	123.9 (10)
C26—C2—C3	114.2 (6)	N5D—C3D—C2D	114.9 (10)
C1A—C2—C3	107.1 (5)	H1E2—C1E—H1E1	111 (2)
C26—C2—C1	114.2 (6)	H1E2—C1E—C2E	107.6 (13)
C1A—C2—C1	109.3 (5)	H1E1—C1E—C2E	106.4 (13)
C3—C2—C1	101.1 (5)	H1E2—C1E—C13	108.1 (12)
H3—C3—C4	111.4 (11)	H1E1—C1E—C13	107.4 (15)
H3—C3—C1B	109.4 (10)	C2E—C1E—C13	116.7 (7)
C4—C3—C1B	109.7 (5)	H2E2—C2E—H2E1	107 (2)
H3—C3—C2	107.8 (10)	H2E2—C2E—C3E	105.1 (14)
C4—C3—C2	100.7 (6)	H2E1—C2E—C3E	109.0 (16)
C1B—C3—C2	117.6 (5)	H2E2—C2E—C1E	111.8 (12)
N21—C4—C5	125.0 (7)	H2E1—C2E—C1E	109.9 (16)
N21—C4—C3	114.2 (6)	C3E—C2E—C1E	113.6 (7)
C5—C4—C3	120.8 (6)	O4E—C3E—N5E	121.2 (10)
C6—C5—C4	118.7 (7)	O4E—C3E—C2E	121.2 (9)
C6—C5—C27	123.7 (7)	N5E—C3E—C2E	117.6 (9)
C4—C5—C27	117.6 (7)	H1F1—C1F—H1F2	104.2 (16)
C5—C6—N22	125.9 (6)	H1F1—C1F—C2F	111.1 (11)
C5—C6—C7	125.6 (7)	H1F2—C1F—C2F	110.6 (13)
N22—C6—C7	108.3 (6)	H1F1—C1F—C17	109.1 (11)
C28—C7—C8	112.0 (6)	H1F2—C1F—C17	105.9 (12)
C28—C7—C6	117.2 (6)	C2F—C1F—C17	115.4 (6)
C8—C7—C6	101.0 (6)	H2F1—C2F—H2F2	106 (2)
C28—C7—C1C	110.1 (6)	H2F1—C2F—C1F	112.7 (15)
C8—C7—C1C	109.5 (5)	H2F2—C2F—C1F	112.6 (12)
C6—C7—C1C	106.4 (5)	H2F1—C2F—C3F	110.0 (13)
H8—C8—C9	108.4 (12)	H2F2—C2F—C3F	106.3 (12)
H8—C8—C7	112.9 (13)	C1F—C2F—C3F	109.4 (7)
C9—C8—C7	99.6 (6)	O4F—C3F—N5F	122.5 (9)
H8—C8—C1D	112.4 (13)	O4F—C3F—C2F	121.7 (8)
C9—C8—C1D	111.5 (6)	N5F—C3F—C2F	115.7 (7)
C7—C8—C1D	111.4 (6)	C3F—N5F—C6F	123.7 (8)
N22—C9—C10	125.4 (7)	H6F2—C6F—H6F1	107 (2)
N22—C9—C8	112.5 (6)	H6F2—C6F—N5F	110.0 (15)
C10—C9—C8	122.1 (7)	H6F1—C6F—N5F	110.1 (12)
C11—C10—C9	124.8 (8)	H6F2—C6F—C7F	107.5 (16)
N23—C11—C10	125.2 (8)	H6F1—C6F—C7F	109.1 (12)
N23—C11—C12	111.4 (7)	N5F—C6F—C7F	113.2 (7)
C10—C11—C12	123.3 (8)	H7F—C7F—O1P	108.6 (14)
C11—C12—C29	115.9 (10)	H7F—C7F—C6F	108.6 (14)
C11—C12—C13	102.7 (7)	O1P—C7F—C6F	107.8 (9)
C29—C12—C13	117.0 (10)	H7F—C7F—C8F	111.1 (14)
C11—C12—C30	108.5 (9)	O1P—C7F—C8F	109.0 (10)
C29—C12—C30	104.3 (10)	C6F—C7F—C8F	111.7 (9)
C13—C12—C30	108.1 (8)	H8F3—C8F—H8F1	108 (3)
H13—C13—C14	112.4 (12)	H8F3—C8F—H8F2	111 (3)
H13—C13—C1E	109.1 (13)	H8F1—C8F—H8F2	102 (3)
C14—C13—C1E	106.4 (6)	H8F3—C8F—C7F	111.1 (18)
H13—C13—C12	109.1 (12)	H8F1—C8F—C7F	114.2 (18)
C14—C13—C12	100.4 (6)	H8F2—C8F—C7F	110 (2)
C1E—C13—C12	119.1 (6)	H1G2—C1G—H1G1	106.6 (19)
C15—C14—N23	124.7 (7)	H1G2—C1G—C2G	103.9 (13)
C15—C14—C13	125.4 (7)	H1G1—C1G—C2G	112.8 (11)
N23—C14—C13	109.8 (6)	H1G2—C1G—C18	107.1 (13)
C14—C15—C16	122.6 (7)	H1G1—C1G—C18	112.6 (10)
C14—C15—C31	116.3 (7)	C2G—C1G—C18	113.1 (6)
C16—C15—C31	121.0 (6)	O3G—C2G—N4G	124.3 (9)
N24—C16—C15	122.5 (6)	O3G—C2G—C1G	121.3 (8)
N24—C16—C17	110.8 (6)	N4G—C2G—C1G	114.4 (8)
C15—C16—C17	126.7 (6)	C7F—O1P—P1	121.6 (8)
C1F—C17—C16	117.4 (5)	C3R—O4P—P1	119.8 (8)
C1F—C17—C18	110.8 (5)	H1R—C1R—O6R	109.8 (17)
C16—C17—C18	100.9 (5)	H1R—C1R—N1N	108.1 (12)
C1F—C17—C32	108.5 (4)	O6R—C1R—N1N	107.2 (8)
C16—C17—C32	107.1 (5)	H1R—C1R—C2R	112.2 (15)
C18—C17—C32	112.1 (5)	O6R—C1R—C2R	107.5 (8)
H18—C18—C19	108.7 (10)	N1N—C1R—C2R	112.0 (7)
H18—C18—C1G	111.1 (10)	H2R—C2R—O7R	114.0 (15)
C19—C18—C1G	111.8 (5)	H2R—C2R—C1R	109.8 (14)
H18—C18—C17	108.0 (10)	O7R—C2R—C1R	110.6 (9)
C19—C18—C17	100.9 (5)	H2R—C2R—C3R	111.1 (13)
C1G—C18—C17	115.7 (5)	O7R—C2R—C3R	111.3 (8)
H19—C19—N24	109.0 (11)	C1R—C2R—C3R	99.0 (7)
H19—C19—C18	110.4 (10)	H3R—C3R—O4P	113.6 (12)
N24—C19—C18	102.9 (6)	H3R—C3R—C4R	109.6 (13)
H19—C19—C1	107.5 (11)	O4P—C3R—C4R	110.9 (8)
N24—C19—C1	105.6 (6)	H3R—C3R—C2R	106.6 (11)
C18—C19—C1	120.8 (7)	O4P—C3R—C2R	112.4 (8)
H25A—C25—H25C	106.4 (16)	C4R—C3R—C2R	103.2 (7)
H25A—C25—H25B	106.9 (17)	H4R—C4R—O6R	106.2 (16)
H25C—C25—H25B	107.2 (17)	H4R—C4R—C5R	110.0 (16)
H25A—C25—C1	111.4 (10)	O6R—C4R—C5R	108.4 (9)
H25C—C25—C1	112.3 (13)	H4R—C4R—C3R	111.7 (14)
H25B—C25—C1	112.3 (12)	O6R—C4R—C3R	106.6 (8)
H26A—C26—H26C	106 (2)	C5R—C4R—C3R	113.5 (9)
H26A—C26—H26B	109.2 (19)	H5R2—C5R—H5R1	110 (3)
H26C—C26—H26B	112 (2)	H5R2—C5R—O8R	109 (2)
H26A—C26—C2	110.4 (13)	H5R1—C5R—O8R	104 (2)
H26C—C26—C2	107.7 (13)	H5R2—C5R—C4R	111.0 (18)
H26B—C26—C2	110.9 (11)	H5R1—C5R—C4R	111.3 (19)
H27B—C27—H27C	108 (2)	O8R—C5R—C4R	110.6 (13)
H27B—C27—H27A	104 (2)	C1R—O6R—C4R	110.2 (9)
H27C—C27—H27A	104 (2)	C2N—N1N—C8N	107.2 (7)
H27B—C27—C5	113.1 (14)	C2N—N1N—C1R	124.8 (7)
H27C—C27—C5	113.6 (15)	C8N—N1N—C1R	126.4 (7)
H27A—C27—C5	114.1 (13)	H2N—C2N—N3N	125.3 (14)
H28B—C28—H28A	110 (2)	H2N—C2N—N1N	122.4 (14)
H28B—C28—H28C	106.5 (19)	N3N—C2N—N1N	112.2 (8)
H28A—C28—H28C	107 (2)	C2N—N3N—C9N	105.0 (7)
H28B—C28—C7	110.2 (13)	C2N—N3N—Co1	122.5 (5)
H28A—C28—C7	111.0 (13)	C9N—N3N—Co1	132.5 (5)
H28C—C28—C7	111.9 (13)	H4N—C4N—C5N	119.4 (15)
H29B—C29—H29A	111 (2)	H4N—C4N—C9N	121.1 (14)
H29B—C29—H29C	104 (3)	C5N—C4N—C9N	119.5 (9)
H29A—C29—H29C	105 (3)	C4N—C5N—C6N	119.5 (9)
H29B—C29—C12	112.8 (18)	C4N—C5N—C10N	118.3 (10)
H29A—C29—C12	109.6 (19)	C6N—C5N—C10N	122.2 (9)
H29C—C29—C12	114.4 (18)	C7N—C6N—C5N	123.3 (9)
H30C—C30—H30A	111 (3)	C7N—C6N—C11N	118.7 (10)
H30C—C30—H30B	108 (3)	C5N—C6N—C11N	117.9 (10)
H30A—C30—H30B	104 (3)	H7N—C7N—C6N	120.8 (18)
H30C—C30—C12	109 (2)	H7N—C7N—C8N	123.6 (17)
H30A—C30—C12	109.5 (17)	C6N—C7N—C8N	115.1 (9)
H30B—C30—C12	115 (2)	C9N—C8N—N1N	105.5 (7)
H31A—C31—H31B	102 (2)	C9N—C8N—C7N	123.6 (8)
H31A—C31—H31C	107 (2)	N1N—C8N—C7N	130.9 (8)
H31B—C31—H31C	110 (2)	C8N—C9N—N3N	110.1 (7)
H31A—C31—C15	112.4 (14)	C8N—C9N—C4N	118.8 (8)
H31B—C31—C15	110.7 (13)	N3N—C9N—C4N	131.0 (8)
H31C—C31—C15	113.8 (13)	H10C—C10N—H10A	110 (4)
H32C—C32—H32B	109 (2)	H10C—C10N—H10B	104 (3)
H32C—C32—H32A	105 (2)	H10A—C10N—H10B	109 (3)
H32B—C32—H32A	108 (2)	H10C—C10N—C5N	111.0 (18)
H32C—C32—C17	114.1 (14)	H10A—C10N—C5N	109.6 (19)
H32B—C32—C17	109.5 (12)	H10B—C10N—C5N	112.2 (18)
H32A—C32—C17	111.1 (13)	H11C—C11N—H11A	109 (4)
H1A1—C1A—H1A2	106.4 (17)	H11C—C11N—H11B	103 (4)
H1A1—C1A—C2A	104.6 (13)	H11A—C11N—H11B	111 (4)
H1A2—C1A—C2A	106.8 (12)	H11C—C11N—C6N	117 (2)
H1A1—C1A—C2	112.0 (12)	H11A—C11N—C6N	108 (2)
H1A2—C1A—C2	110.4 (12)	H11B—C11N—C6N	109 (2)
C2A—C1A—C2	116.1 (6)	O54G—C51G—C52G	121 (4)
O3A—C2A—N4A	122.4 (9)	O54G—C51G—C53G	127 (4)
O3A—C2A—C1A	124.0 (8)	C52G—C51G—C53G	111 (5)
N4A—C2A—C1A	113.6 (8)	O64G—C61G—C62G	118 (3)
H1B1—C1B—H1B2	107.7 (19)	O64G—C61G—C63G	130 (4)
H1B1—C1B—C2B	110.3 (14)	C62G—C61G—C63G	112 (3)
H1B2—C1B—C2B	108.4 (14)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N4A—D4A1···O6W	1.03 (1)	2.10 (2)	3.121 (11)	173 (1)
N4A—D4A2···O4D^i	1.01 (1)	2.02 (2)	3.02 (2)	170 (2)
N5B—D5B1···O3P^ii	1.03 (1)	1.92 (2)	2.937 (17)	173 (2)
N5B—D5B1···O1P^ii	1.03 (1)	2.60 (2)	3.204 (15)	118 (2)
N5B—D5B2···O5W^ii	1.01 (1)	2.46 (3)	3.25 (3)	135 (2)
N4C—D4C1···O3W^iii	1.02 (1)	2.04 (2)	2.902 (18)	140 (1)
N4C—D4C2···O3P^iv	1.03 (1)	1.98 (2)	3.003 (16)	172 (2)
N5D—D5D1···O64G	1.03 (2)	2.07 (5)	3.10 (5)	172 (3)
N5E—D5E1···O4W	1.01 (1)	1.88 (2)	2.89 (2)	177 (2)
N5E—D5E2···O3A^v	1.01 (1)	1.99 (2)	2.861 (14)	143 (2)
N5F—D5F···O5W	1.008 (14)	2.04 (3)	3.03 (3)	164.9 (12)
N4G—D4G1···O7W	1.02 (1)	1.80 (2)	2.82 (2)	173 (2)
N4G—D4G2···O4E^vi	1.02 (1)	2.03 (2)	2.987 (17)	155 (2)
O7R—D7R···O1W^ii	0.971 (14)	1.808 (15)	2.773 (17)	172.4 (13)
O8R—D8R1···O3W^vii	1.00 (3)	1.94 (3)	2.91 (3)	163 (3)
O1W—D1W1···O2W^vi	0.99 (1)	1.81 (3)	2.80 (3)	176 (2)
O1W—D1W2···O2P	1.00 (1)	1.70 (2)	2.692 (19)	170 (2)
O2W—D2W1···O3P^iv	1.00 (1)	1.68 (2)	2.66 (2)	166 (2)
O2W—D2W2···O3C	1.00 (1)	1.65 (2)	2.65 (2)	176 (2)
O3W—D3W1···O2P^ii	0.98 (1)	1.67 (2)	2.63 (2)	168 (2)
O3W—D3W2···O3G	0.98 (1)	1.83 (2)	2.813 (19)	176 (2)
O4W—D4W1···O4F	1.00 (2)	1.75 (2)	2.75 (3)	170 (3)
O4W—D4W2···O2W^vi	1.01 (2)	1.98 (3)	2.95 (3)	162 (2)
O5W—D5W1···O3G	1.00 (2)	1.98 (3)	2.97 (3)	168 (3)
O5W—D5W2···O1W^ii	1.00 (2)	1.85 (3)	2.84 (3)	173 (3)
O7W—D7W1···O4B^i	0.99 (2)	1.67 (2)	2.66 (3)	171 (3)
O7W—D7W2···O6W	1.01 (2)	1.94 (3)	2.95 (3)	179 (3)
O6W—D6W1···O54G	0.98	1.84 (4)	2.81 (4)	172 (1)

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