Penta­kis(ethane-1,2-diammonium) aqua­penta­sulfato-κ³O;κ⁴O,O′-zirconate(IV) diaqua­tetra­sulfato-κ²O;κ⁴O,O′-zirconate(IV)

The two independent Zr atoms in the asymmetric unit of the title structure, (C₂H₁₀N₂)₅[Zr(SO₄)₅(H₂O)][Zr(SO₄)₄(H₂O)₂], are both eight-coordinate. In the docedahedral aqua­penta­sulfatozirconate(IV) hexa­anion, three of the sulfate groups are monodentate, whereas the other two chelate to the metal atom. In the square-anti­prismatic diaqua­tetra­sulfato­zircon­ate(IV) tetra­anion, two of the sulfate groups are monodentate and two are bidentate. Two of the five 1,2-ethanediammonium cations lie about crystallographic centres of inversion. The cations and anions are linked into a three-dimensional network architecture by hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.010 Å
• Disorder in solvent or counterion
• R factor = 0.066
• wR factor = 0.177
• Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT213_ALERT_2_B Atom O2      has ADP max/min Ratio .............       5.00 oblat
PLAT432_ALERT_2_B Short Inter X...Y Contact  O24    ..  C5'     ..       2.79 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact  O28    ..  C5      ..       2.87 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact  O30    ..  C6'     ..       2.85 Ang.

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.119
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .        100 Ang.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S4
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         C2
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         C4
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       8.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc   1.450(11), Rep    1.450(5) ......       2.20 su-Ra
              N1   -C1      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.459(12), Rep    1.458(5) ......       2.40 su-Ra
              N2   -C2      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.448(13), Rep    1.448(5) ......       2.60 su-Ra
              N3   -C3      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.456(14), Rep    1.456(5) ......       2.80 su-Ra
              N4   -C4      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.456(11), Rep    1.455(5) ......       2.20 su-Ra
              N7   -C7      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.456(11), Rep    1.455(5) ......       2.20 su-Ra
              N8   -C8      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.451(12), Rep    1.452(5) ......       2.40 su-Ra
              N9   -C9      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.452(13), Rep    1.451(5) ......       2.60 su-Ra
              N10  -C10     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.500(13), Rep    1.500(5) ......       2.60 su-Ra
              C1   -C2      1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   1.489(14), Rep    1.489(5) ......       2.80 su-Ra
              C3   -C4      1.555   1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              H4 O18 S4 Zr

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  16 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Pentakis(ethane-1,2-diammonium) aquapentasulfato-κ³O,κ⁴O,O')zirconate(IV) diaquatetrasulfato-κ²O,κ⁴O,O')zirconate(IV)

Crystal data

(C2H10N2)5[Zr(SO4)5(H2O)][Zr(SO4)4(H2O)2]	F(000) = 2888
Mr = 1411.63	Dx = 2.126 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1024 reflections
a = 14.660 (1) Å	θ = 2.7–19°
b = 16.845 (1) Å	µ = 1.03 mm^−1
c = 17.887 (1) Å	T = 293 K
β = 93.298 (2)°	Block, colourless
V = 4410.0 (6) Å^3	0.09 × 0.07 × 0.05 mm
Z = 4

Data collection

Bruker APEX area-detector diffractometer	7733 independent reflections
Radiation source: fine-focus sealed tube	4468 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.119
φ and w\ scans	θmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→17
Tmin = 0.913, Tmax = 0.950	k = −19→19
23065 measured reflections	l = −21→20

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.066	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.177	H-atom parameters constrained
S = 0.99	w = 1/[σ^2(Fo^2) + (0.0719P)^2] where P = (Fo^2 + 2Fc^2)/3
7733 reflections	(Δ/σ)max = 0.001
637 parameters	Δρmax = 0.75 e Å^−3
385 restraints	Δρmin = −0.76 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zr1	0.36847 (6)	0.39772 (5)	0.62589 (5)	0.0132 (2)
Zr2	−0.13910 (6)	0.12896 (5)	0.38775 (5)	0.0158 (2)
S1	0.48846 (17)	0.40929 (14)	0.76150 (14)	0.0211 (6)
S2	0.22301 (16)	0.29022 (13)	0.66352 (13)	0.0176 (6)
S3	0.50564 (17)	0.28391 (14)	0.51044 (14)	0.0201 (6)
S4	0.24721 (17)	0.56678 (13)	0.66613 (14)	0.0182 (6)
S5	0.27267 (16)	0.40024 (13)	0.44235 (13)	0.0176 (5)
S6	−0.03106 (18)	0.25372 (15)	0.45633 (15)	0.0265 (6)
S7	−0.05892 (18)	0.10762 (16)	0.24578 (15)	0.0278 (6)
S8	−0.21505 (17)	0.10618 (14)	0.56743 (14)	0.0201 (6)
S9	−0.25644 (17)	−0.04497 (14)	0.34651 (14)	0.0207 (6)
O1	0.4984 (4)	0.4460 (3)	0.6866 (3)	0.0196 (15)
O2	0.4054 (4)	0.3592 (4)	0.7441 (3)	0.0207 (16)
O3	0.4712 (5)	0.4670 (4)	0.8183 (4)	0.0318 (18)
O4	0.5675 (5)	0.3611 (4)	0.7844 (4)	0.0337 (19)
O5	0.3157 (4)	0.2702 (3)	0.6372 (4)	0.0200 (15)
O6	0.2307 (4)	0.3788 (3)	0.6715 (3)	0.0143 (14)
O7	0.1527 (4)	0.2700 (3)	0.6060 (3)	0.0211 (15)
O8	0.2090 (4)	0.2549 (4)	0.7346 (3)	0.0250 (16)
O9	0.4628 (4)	0.3253 (4)	0.5745 (4)	0.0252 (17)
O10	0.5710 (5)	0.2264 (4)	0.5419 (4)	0.0317 (18)
O11	0.5527 (5)	0.3434 (4)	0.4680 (4)	0.0346 (19)
O12	0.4351 (5)	0.2431 (4)	0.4652 (4)	0.041 (2)
O13	0.3268 (4)	0.5096 (4)	0.6653 (4)	0.0254 (16)
O14	0.1946 (6)	0.5457 (5)	0.7271 (4)	0.050 (2)
O15	0.2878 (5)	0.6454 (4)	0.6787 (4)	0.0304 (18)
O16	0.1952 (6)	0.5631 (4)	0.5943 (4)	0.048 (2)
O17	0.2858 (4)	0.3882 (4)	0.5265 (3)	0.0225 (16)
O18	0.2619 (5)	0.3229 (3)	0.4055 (3)	0.0242 (16)
O19	0.1912 (4)	0.4474 (4)	0.4260 (4)	0.0281 (17)
O20	0.3539 (4)	0.4414 (4)	0.4167 (4)	0.0280 (17)
O21	−0.1101 (5)	0.2554 (4)	0.3998 (4)	0.0278 (17)
O22	−0.0218 (4)	0.1651 (4)	0.4638 (4)	0.0261 (17)
O23	−0.0558 (5)	0.2892 (4)	0.5283 (4)	0.040 (2)
O24	0.0486 (5)	0.2891 (4)	0.4268 (4)	0.046 (2)
O25	−0.1346 (5)	0.1628 (4)	0.2657 (4)	0.0273 (17)
O26	−0.0306 (5)	0.0772 (4)	0.3220 (4)	0.0287 (17)
O27	0.0157 (5)	0.1478 (5)	0.2145 (4)	0.046 (2)
O28	−0.0966 (5)	0.0447 (4)	0.1999 (4)	0.041 (2)
O29	−0.2141 (4)	0.1303 (4)	0.4839 (3)	0.0193 (15)
O30	−0.1336 (5)	0.0569 (4)	0.5856 (4)	0.0304 (18)
O31	−0.2146 (5)	0.1779 (4)	0.6116 (4)	0.0318 (18)
O32	−0.2980 (4)	0.0604 (4)	0.5767 (4)	0.0313 (18)
O33	−0.2313 (4)	0.0427 (3)	0.3428 (4)	0.0245 (16)
O34	−0.1726 (5)	−0.0885 (4)	0.3704 (4)	0.0356 (19)
O35	−0.2885 (5)	−0.0682 (4)	0.2726 (4)	0.0326 (19)
O36	−0.3255 (5)	−0.0545 (4)	0.4002 (4)	0.039 (2)
O1W	0.4309 (4)	0.4849 (3)	0.5498 (4)	0.0245 (16)
H1W1	0.4125	0.5327	0.5448	0.029*
H1W2	0.4255	0.4645	0.5062	0.029*
O2W	−0.0819 (4)	0.0228 (3)	0.4463 (3)	0.0202 (15)
H2W1	−0.1021	0.0192	0.4892	0.024*
H2W2	−0.0958	−0.0187	0.4207	0.024*
O3W	−0.2698 (4)	0.1980 (3)	0.3548 (4)	0.0246 (17)
H3W1	−0.3076	0.1691	0.3283	0.030*
H3W2	−0.2581	0.2390	0.3285	0.030*
N1	0.7057 (6)	0.4308 (4)	0.6768 (4)	0.030 (2)
H1A	0.6736	0.4254	0.7146	0.036*
H1B	0.6868	0.4708	0.6513	0.036*
H1C	0.7613	0.4378	0.6915	0.036*
N2	0.7422 (5)	0.3127 (4)	0.5056 (4)	0.027 (2)
H2A	0.7764	0.3237	0.4703	0.032*
H2B	0.6867	0.3126	0.4890	0.032*
H2C	0.7561	0.2671	0.5232	0.032*
N3	0.1794 (6)	0.4204 (5)	0.8225 (4)	0.033 (2)
H3A	0.2023	0.4297	0.7808	0.040*
H3B	0.1674	0.4641	0.8436	0.040*
H3C	0.1305	0.3937	0.8152	0.040*
N4	0.2553 (6)	0.3131 (5)	0.9994 (4)	0.035 (2)
H4A	0.2246	0.3085	1.0381	0.042*
H4B	0.3051	0.3371	1.0110	0.042*
H4C	0.2668	0.2673	0.9824	0.042*
N5	0.1063 (5)	0.1276 (5)	0.7935 (5)	0.033 (2)
H5A	0.1235	0.0961	0.8287	0.039*
H5B	0.1065	0.1749	0.8101	0.039*
H5C	0.1425	0.1241	0.7583	0.039*
N6	−0.0054 (6)	0.1831 (5)	0.6496 (4)	0.036 (2)
H6A	−0.0449	0.2107	0.6246	0.043*
H6B	−0.0024	0.1371	0.6304	0.043*
H6C	0.0465	0.2056	0.6490	0.043*
N7	0.4048 (5)	0.6300 (5)	0.8085 (4)	0.030 (2)
H7A	0.3930	0.6373	0.8539	0.036*
H7B	0.4094	0.5806	0.8000	0.036*
H7C	0.3620	0.6494	0.7800	0.036*
N8	0.6020 (5)	0.6920 (5)	0.7006 (4)	0.029 (2)
H8A	0.6140	0.6848	0.6552	0.035*
H8B	0.6429	0.6700	0.7292	0.035*
H8C	0.6008	0.7415	0.7099	0.035*
N9	0.5672 (5)	0.4186 (5)	0.9603 (5)	0.035 (2)
H9A	0.5590	0.3686	0.9590	0.043*
H9B	0.6178	0.4289	0.9839	0.043*
H9C	0.5681	0.4364	0.9159	0.043*
N10	0.0753 (5)	0.4307 (4)	0.5589 (4)	0.026 (2)
H10A	0.0682	0.4105	0.6017	0.031*
H10B	0.1245	0.4576	0.5604	0.031*
H10C	0.0783	0.3939	0.5267	0.031*
C1	0.6977 (7)	0.3601 (5)	0.6307 (5)	0.031 (3)
H1D	0.6344	0.3514	0.6139	0.037*
H1E	0.7190	0.3141	0.6593	0.037*
C2	0.7549 (7)	0.3720 (6)	0.5647 (5)	0.044 (3)
H2D	0.7411	0.4239	0.5434	0.053*
H2E	0.8187	0.3721	0.5823	0.053*
C3	0.2441 (7)	0.3759 (7)	0.8702 (5)	0.048 (3)
H3D	0.2997	0.4064	0.8792	0.058*
H3E	0.2595	0.3267	0.8457	0.058*
C4	0.2028 (8)	0.3584 (8)	0.9425 (6)	0.070 (4)
H4D	0.1870	0.4087	0.9647	0.084*
H4E	0.1461	0.3301	0.9311	0.084*
C5	0.0142 (8)	0.1065 (10)	0.7654 (12)	0.032 (4)	0.50
H5D	−0.0213	0.0897	0.8067	0.038*	0.50
H5E	0.0170	0.0626	0.7305	0.038*	0.50
C6	−0.0316 (14)	0.1763 (11)	0.7267 (6)	0.038 (4)	0.50
H6D	−0.0973	0.1703	0.7271	0.045*	0.50
H6E	−0.0147	0.2245	0.7537	0.045*	0.50
C5'	0.0100 (7)	0.1479 (13)	0.7842 (10)	0.032 (4)	0.50
H5F	0.0024	0.2044	0.7925	0.038*	0.50
H5G	−0.0235	0.1197	0.8211	0.038*	0.50
C6'	−0.0280 (16)	0.1269 (11)	0.7073 (8)	0.038 (4)	0.50
H6F	−0.0053	0.0750	0.6942	0.045*	0.50
H6G	−0.0940	0.1233	0.7081	0.045*	0.50
C7	0.4905 (5)	0.6691 (6)	0.7938 (4)	0.026 (2)
H7D	0.5392	0.6476	0.8268	0.031*
H7E	0.4856	0.7254	0.8041	0.031*
C8	0.5134 (5)	0.6573 (6)	0.7138 (4)	0.025 (2)
H8D	0.5145	0.6010	0.7025	0.030*
H8E	0.4668	0.6819	0.6808	0.030*
C9	0.4934 (6)	0.45598 (16)	0.9980 (6)	0.033 (3)
H9D	0.4914	0.4347	1.0483	0.040*
H9E	0.4356	0.4441	0.9712	0.040*
C10	−0.0014 (7)	0.4823 (7)	0.5384 (3)	0.055 (4)
H10D	−0.0030	0.5249	0.5747	0.066*
H10E	−0.0575	0.4521	0.5411	0.066*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zr1	0.0136 (5)	0.0139 (5)	0.0122 (5)	0.0007 (4)	0.0013 (4)	−0.0009 (4)
Zr2	0.0145 (5)	0.0169 (5)	0.0160 (5)	0.0000 (4)	0.0008 (4)	0.0017 (4)
S1	0.0216 (14)	0.0203 (13)	0.0208 (15)	−0.0024 (11)	−0.0028 (11)	−0.0010 (11)
S2	0.0153 (13)	0.0176 (13)	0.0199 (14)	−0.0019 (10)	0.0011 (11)	−0.0006 (10)
S3	0.0201 (14)	0.0237 (13)	0.0168 (14)	0.0001 (11)	0.0028 (11)	−0.0025 (10)
S4	0.0179 (14)	0.0136 (12)	0.0235 (15)	0.0015 (10)	0.0031 (11)	0.0011 (10)
S5	0.0180 (14)	0.0199 (12)	0.0146 (13)	−0.0011 (11)	−0.0011 (10)	−0.0002 (10)
S6	0.0221 (15)	0.0239 (14)	0.0330 (17)	−0.0049 (12)	−0.0030 (12)	0.0021 (12)
S7	0.0254 (16)	0.0400 (16)	0.0182 (15)	−0.0019 (13)	0.0041 (12)	−0.0003 (12)
S8	0.0190 (14)	0.0199 (13)	0.0218 (14)	0.0022 (11)	0.0034 (11)	0.0023 (11)
S9	0.0229 (15)	0.0172 (12)	0.0220 (15)	−0.0025 (11)	0.0017 (11)	0.0007 (10)
O1	0.015 (3)	0.023 (3)	0.021 (4)	−0.003 (3)	−0.001 (3)	0.006 (3)
O2	0.024 (4)	0.030 (3)	0.007 (3)	0.000 (3)	−0.011 (3)	0.003 (3)
O3	0.041 (4)	0.035 (4)	0.018 (4)	−0.002 (3)	−0.007 (3)	−0.005 (3)
O4	0.027 (4)	0.036 (4)	0.037 (4)	0.005 (3)	−0.009 (3)	0.008 (3)
O5	0.013 (3)	0.014 (3)	0.034 (4)	−0.001 (3)	0.006 (3)	−0.001 (3)
O6	0.015 (3)	0.014 (3)	0.014 (3)	0.003 (3)	0.002 (3)	−0.003 (2)
O7	0.018 (4)	0.021 (3)	0.024 (4)	−0.003 (3)	−0.004 (3)	−0.004 (3)
O8	0.032 (4)	0.030 (4)	0.012 (4)	−0.003 (3)	0.000 (3)	0.014 (3)
O9	0.030 (4)	0.026 (4)	0.021 (4)	0.004 (3)	0.008 (3)	−0.004 (3)
O10	0.028 (4)	0.029 (4)	0.039 (4)	0.005 (3)	0.001 (3)	0.000 (3)
O11	0.036 (4)	0.039 (4)	0.030 (4)	−0.005 (3)	0.010 (3)	0.007 (3)
O12	0.032 (4)	0.052 (4)	0.038 (5)	−0.005 (4)	−0.003 (4)	−0.014 (4)
O13	0.024 (4)	0.023 (3)	0.030 (4)	−0.001 (3)	0.000 (3)	−0.001 (3)
O14	0.066 (5)	0.048 (4)	0.040 (5)	0.014 (4)	0.036 (4)	0.014 (4)
O15	0.028 (4)	0.020 (3)	0.041 (4)	−0.001 (3)	−0.011 (3)	−0.001 (3)
O16	0.058 (5)	0.038 (4)	0.044 (5)	0.006 (4)	−0.033 (4)	0.000 (4)
O17	0.024 (4)	0.030 (4)	0.014 (3)	−0.001 (3)	−0.002 (3)	0.006 (3)
O18	0.033 (4)	0.024 (3)	0.015 (4)	−0.004 (3)	0.002 (3)	−0.003 (3)
O19	0.027 (4)	0.030 (4)	0.026 (4)	0.003 (3)	−0.007 (3)	−0.004 (3)
O20	0.026 (4)	0.026 (4)	0.033 (4)	−0.007 (3)	0.004 (3)	0.003 (3)
O21	0.033 (4)	0.022 (3)	0.027 (4)	−0.005 (3)	−0.010 (3)	0.002 (3)
O22	0.017 (4)	0.021 (3)	0.040 (4)	0.002 (3)	−0.005 (3)	−0.002 (3)
O23	0.042 (5)	0.032 (4)	0.047 (5)	0.001 (4)	−0.005 (4)	−0.011 (3)
O24	0.032 (4)	0.050 (4)	0.056 (5)	−0.023 (4)	0.003 (4)	0.013 (4)
O25	0.029 (4)	0.034 (4)	0.020 (4)	0.007 (3)	0.005 (3)	0.007 (3)
O26	0.028 (4)	0.038 (4)	0.020 (4)	0.005 (3)	0.003 (3)	−0.001 (3)
O27	0.042 (5)	0.061 (5)	0.036 (5)	−0.013 (4)	0.020 (4)	0.002 (4)
O28	0.037 (4)	0.045 (4)	0.040 (5)	−0.002 (4)	0.004 (4)	−0.009 (4)
O29	0.021 (4)	0.029 (3)	0.008 (3)	0.003 (3)	0.004 (3)	0.005 (3)
O30	0.028 (4)	0.035 (4)	0.028 (4)	0.009 (3)	0.003 (3)	0.008 (3)
O31	0.046 (4)	0.029 (4)	0.020 (4)	0.003 (3)	−0.007 (3)	−0.009 (3)
O32	0.021 (4)	0.034 (4)	0.041 (4)	−0.007 (3)	0.015 (3)	0.004 (3)
O33	0.026 (4)	0.016 (3)	0.031 (4)	0.003 (3)	−0.004 (3)	0.001 (3)
O34	0.029 (4)	0.021 (3)	0.056 (5)	0.006 (3)	−0.005 (4)	−0.007 (3)
O35	0.052 (5)	0.032 (4)	0.012 (4)	−0.002 (3)	−0.011 (3)	0.000 (3)
O36	0.039 (4)	0.037 (4)	0.044 (5)	−0.002 (4)	0.015 (4)	0.002 (3)
O1W	0.027 (4)	0.023 (3)	0.023 (4)	−0.005 (3)	0.001 (3)	0.002 (3)
O2W	0.022 (4)	0.024 (3)	0.014 (3)	0.003 (3)	0.000 (3)	0.004 (3)
O3W	0.022 (4)	0.014 (3)	0.038 (4)	0.000 (3)	0.000 (3)	0.003 (3)
N1	0.033 (5)	0.039 (5)	0.017 (4)	0.005 (4)	−0.005 (4)	−0.001 (4)
N2	0.025 (5)	0.027 (4)	0.030 (5)	0.000 (4)	0.006 (4)	−0.008 (4)
N3	0.039 (5)	0.031 (5)	0.030 (5)	−0.002 (4)	0.004 (4)	−0.002 (4)
N4	0.046 (5)	0.034 (5)	0.025 (5)	0.007 (4)	−0.002 (4)	0.006 (4)
N5	0.022 (5)	0.043 (5)	0.033 (5)	−0.001 (4)	0.002 (4)	0.009 (4)
N6	0.033 (5)	0.038 (5)	0.036 (5)	−0.005 (4)	−0.005 (4)	0.013 (4)
N7	0.033 (5)	0.036 (5)	0.023 (5)	−0.005 (4)	0.007 (4)	0.007 (4)
N8	0.029 (5)	0.031 (4)	0.028 (5)	−0.005 (4)	0.007 (4)	−0.003 (4)
N9	0.040 (5)	0.033 (5)	0.032 (5)	−0.001 (4)	−0.006 (4)	0.002 (4)
N10	0.028 (5)	0.031 (4)	0.018 (4)	0.000 (4)	−0.006 (4)	0.007 (4)
C1	0.040 (6)	0.037 (5)	0.016 (5)	−0.008 (5)	0.003 (5)	−0.009 (4)
C2	0.042 (6)	0.036 (6)	0.057 (7)	−0.009 (5)	0.014 (5)	−0.015 (5)
C3	0.057 (7)	0.057 (6)	0.030 (6)	0.017 (6)	−0.002 (5)	0.005 (5)
C4	0.059 (7)	0.073 (7)	0.079 (8)	0.018 (6)	0.008 (7)	0.024 (7)
C5	0.030 (6)	0.038 (7)	0.027 (6)	0.002 (6)	0.002 (5)	−0.002 (6)
C6	0.039 (6)	0.042 (7)	0.031 (7)	−0.008 (6)	−0.006 (5)	0.004 (6)
C5'	0.030 (6)	0.038 (7)	0.027 (6)	0.002 (6)	0.002 (5)	−0.002 (6)
C6'	0.039 (6)	0.042 (7)	0.031 (7)	−0.008 (6)	−0.006 (5)	0.004 (6)
C7	0.025 (5)	0.032 (5)	0.021 (5)	−0.014 (4)	0.004 (4)	0.008 (4)
C8	0.025 (5)	0.031 (5)	0.020 (5)	−0.006 (4)	0.004 (4)	−0.002 (4)
C9	0.033 (6)	0.038 (5)	0.030 (6)	0.007 (5)	0.008 (5)	0.007 (5)
C10	0.054 (7)	0.062 (7)	0.050 (7)	0.023 (6)	0.010 (6)	0.017 (6)

Geometric parameters (Å, º)

Zr1—O1	2.287 (6)	N3—C3	1.448 (5)
Zr1—O2	2.248 (6)	N3—H3A	0.8500
Zr1—O5	2.296 (6)	N3—H3B	0.8500
Zr1—O6	2.245 (6)	N3—H3C	0.8500
Zr1—O9	2.096 (6)	N4—C4	1.456 (5)
Zr1—O13	2.115 (6)	N4—H4A	0.8500
Zr1—O17	2.100 (6)	N4—H4B	0.8500
Zr1—O1W	2.235 (6)	N4—H4C	0.8500
Zr2—O21	2.180 (6)	N5—C5'	1.453 (5)
Zr2—O22	2.216 (6)	N5—C5	1.458 (5)
Zr2—O25	2.260 (7)	N5—H5A	0.8500
Zr2—O26	2.212 (7)	N5—H5B	0.8500
Zr2—O29	2.094 (6)	N5—H5C	0.8500
Zr2—O33	2.112 (6)	N6—C6'	1.452 (5)
Zr2—O2W	2.213 (6)	N6—C6	1.456 (5)
Zr2—O3W	2.289 (6)	N6—H6A	0.8500
S1—O3	1.439 (7)	N6—H6B	0.8500
S1—O4	1.454 (7)	N6—H6C	0.8500
S1—O1	1.491 (6)	N7—C7	1.455 (5)
S1—O2	1.500 (6)	N7—H7A	0.8500
S2—O8	1.429 (6)	N7—H7B	0.8500
S2—O7	1.455 (6)	N7—H7C	0.8500
S2—O5	1.503 (6)	N8—C8	1.455 (5)
S2—O6	1.503 (6)	N8—H8A	0.8500
S3—O12	1.449 (7)	N8—H8B	0.8500
S3—O10	1.453 (7)	N8—H8C	0.8500
S3—O11	1.455 (7)	N9—C9	1.452 (5)
S3—O9	1.509 (7)	N9—H9A	0.8500
S4—O14	1.416 (8)	N9—H9B	0.8500
S4—O16	1.458 (7)	N9—H9C	0.8500
S4—O15	1.465 (6)	N10—C10	1.451 (5)
S4—O13	1.513 (7)	N10—H10A	0.8500
S5—O19	1.450 (6)	N10—H10B	0.8500
S5—O18	1.464 (6)	N10—H10C	0.8500
S5—O20	1.474 (7)	C1—C2	1.500 (5)
S5—O17	1.520 (6)	C1—H1D	0.9700
S6—O24	1.439 (7)	C1—H1E	0.9700
S6—O23	1.483 (8)	C2—H2D	0.9700
S6—O21	1.493 (7)	C2—H2E	0.9700
S6—O22	1.504 (6)	C3—C4	1.489 (5)
S7—O27	1.427 (8)	C3—H3D	0.9700
S7—O28	1.432 (7)	C3—H3E	0.9700
S7—O26	1.492 (7)	C4—H4D	0.9700
S7—O25	1.505 (7)	C4—H4E	0.9700
S8—O31	1.444 (6)	C5—C6	1.503 (5)
S8—O32	1.458 (7)	C5—H5D	0.9700
S8—O30	1.475 (7)	C5—H5E	0.9700
S8—O29	1.549 (6)	C6—H6D	0.9700
S9—O35	1.431 (6)	C6—H6E	0.9700
S9—O36	1.444 (8)	C5'—C6'	1.497 (5)
S9—O34	1.474 (7)	C5'—H5F	0.9700
S9—O33	1.524 (6)	C5'—H5G	0.9700
O1W—H1W1	0.85	C6'—H6F	0.9700
O1W—H1W2	0.85	C6'—H6G	0.9700
O2W—H2W1	0.84	C7—C8	1.502 (5)
O2W—H2W2	0.85	C7—H7D	0.9700
O3W—H3W1	0.86	C7—H7E	0.9700
O3W—H3W2	0.86	C8—H8D	0.9700
N1—C1	1.450 (5)	C8—H8E	0.9700
N1—H1A	0.8500	C9—C9^i	1.497 (5)
N1—H1B	0.8500	C9—H9D	0.9700
N1—H1C	0.8500	C9—H9E	0.9700
N2—C2	1.458 (5)	C10—C10^ii	1.501 (5)
N2—H2A	0.8500	C10—H10D	0.9700
N2—H2B	0.8500	C10—H10E	0.9700
N2—H2C	0.8500
O1—Zr1—O2	60.5 (2)	C1—N1—H1A	109.5
O1—Zr1—O5	124.5 (2)	C1—N1—H1B	109.5
O1—Zr1—O6	128.3 (2)	H1A—N1—H1B	109.5
O1—Zr1—O9	82.1 (2)	C1—N1—H1C	109.5
O1—Zr1—O13	76.9 (2)	H1A—N1—H1C	109.5
O1—Zr1—O17	148.6 (2)	H1B—N1—H1C	109.5
O1—Zr1—O1W	72.3 (2)	C2—N2—H2A	109.5
O2—Zr1—O5	73.2 (2)	C2—N2—H2B	109.5
O2—Zr1—O6	77.9 (2)	H2A—N2—H2B	109.5
O2—Zr1—O9	96.6 (2)	C2—N2—H2C	109.5
O2—Zr1—O13	90.1 (2)	H2A—N2—H2C	109.5
O2—Zr1—O17	150.5 (2)	H2B—N2—H2C	109.5
O2—Zr1—O1W	132.7 (2)	C3—N3—H3A	109.5
O5—Zr1—O6	61.4 (2)	C3—N3—H3B	109.5
O5—Zr1—O9	74.2 (2)	H3A—N3—H3B	109.5
O5—Zr1—O13	134.4 (2)	C3—N3—H3C	109.5
O5—Zr1—O17	79.8 (2)	H3A—N3—H3C	109.5
O5—Zr1—O1W	145.2 (2)	H3B—N3—H3C	109.5
O6—Zr1—O9	135.0 (2)	C4—N4—H4A	109.5
O6—Zr1—O13	73.8 (2)	C4—N4—H4B	109.5
O6—Zr1—O17	79.0 (2)	H4A—N4—H4B	109.5
O6—Zr1—O1W	136.4 (2)	C4—N4—H4C	109.5
O9—Zr1—O13	151.1 (3)	H4A—N4—H4C	109.5
O9—Zr1—O1W	79.2 (2)	H4B—N4—H4C	109.5
O9—Zr1—O17	87.0 (2)	C5—N5—H5A	109.5
O13—Zr1—O17	100.8 (2)	C5—N5—H5B	109.5
O13—Zr1—O1W	75.8 (2)	H5A—N5—H5B	109.5
O17—Zr1—O1W	76.8 (2)	C5—N5—H5C	109.5
O21—Zr2—O22	62.0 (2)	H5A—N5—H5C	109.5
O21—Zr2—O25	80.4 (2)	H5B—N5—H5C	109.5
O21—Zr2—O26	107.2 (3)	C6—N6—H6A	109.5
O21—Zr2—O29	91.0 (3)	C6—N6—H6B	109.5
O21—Zr2—O33	145.8 (2)	H6A—N6—H6B	109.5
O21—Zr2—O2W	132.5 (2)	C6—N6—H6C	109.5
O21—Zr2—O3W	71.7 (2)	H6A—N6—H6C	109.5
O22—Zr2—O25	117.3 (2)	H6B—N6—H6C	109.5
O22—Zr2—O26	83.0 (2)	C7—N7—H7A	109.5
O22—Zr2—O29	85.3 (2)	C7—N7—H7B	109.5
O22—Zr2—O33	151.6 (2)	H7A—N7—H7B	109.5
O22—Zr2—O2W	70.9 (2)	C7—N7—H7C	109.5
O22—Zr2—O3W	128.8 (2)	H7A—N7—H7C	109.5
O25—Zr2—O26	61.5 (2)	H7B—N7—H7C	109.5
O25—Zr2—O29	146.8 (2)	C8—N8—H8A	109.5
O25—Zr2—O33	81.9 (2)	C8—N8—H8B	109.5
O25—Zr2—O2W	129.0 (2)	H8A—N8—H8B	109.5
O25—Zr2—O3W	72.2 (2)	C8—N8—H8C	109.5
O26—Zr2—O29	150.3 (2)	H8A—N8—H8C	109.5
O26—Zr2—O33	89.4 (3)	H8B—N8—H8C	109.5
O26—Zr2—O2W	70.6 (2)	C9—N9—H9A	109.5
O26—Zr2—O3W	132.9 (2)	C9—N9—H9B	109.5
O29—Zr2—O33	88.0 (3)	H9A—N9—H9B	109.5
O29—Zr2—O2W	79.8 (2)	C9—N9—H9C	109.5
O29—Zr2—O3W	74.6 (2)	H9A—N9—H9C	109.5
O33—Zr2—O2W	80.8 (2)	H9B—N9—H9C	109.5
O33—Zr2—O3W	75.1 (2)	C10—N10—H10A	109.5
O2W—Zr2—O3W	145.2 (2)	C10—N10—H10B	109.5
O3—S1—O4	110.4 (4)	H10A—N10—H10B	109.5
O3—S1—O1	112.6 (4)	C10—N10—H10C	109.5
O4—S1—O1	111.5 (4)	H10A—N10—H10C	109.5
O3—S1—O2	110.7 (4)	H10B—N10—H10C	109.5
O4—S1—O2	111.6 (4)	N1—C1—C2	107.9 (7)
O1—S1—O2	99.6 (3)	N1—C1—H1D	110.1
O8—S2—O7	113.5 (4)	C2—C1—H1D	110.1
O8—S2—O5	111.3 (4)	N1—C1—H1E	110.1
O7—S2—O5	110.1 (4)	C2—C1—H1E	110.1
O8—S2—O6	110.1 (4)	H1D—C1—H1E	108.4
O7—S2—O6	110.3 (3)	N2—C2—C1	115.1 (7)
O5—S2—O6	100.9 (4)	N2—C2—H2D	108.5
O12—S3—O10	109.5 (4)	C1—C2—H2D	108.5
O12—S3—O11	112.3 (4)	N2—C2—H2E	108.5
O10—S3—O11	109.8 (4)	C1—C2—H2E	108.5
O12—S3—O9	109.2 (4)	H2D—C2—H2E	107.5
O10—S3—O9	107.9 (4)	N3—C3—C4	109.2 (7)
O11—S3—O9	108.0 (4)	N3—C3—H3D	109.8
O14—S4—O16	112.8 (5)	C4—C3—H3D	109.8
O14—S4—O15	110.0 (5)	N3—C3—H3E	109.8
O16—S4—O15	111.2 (4)	C4—C3—H3E	109.8
O14—S4—O13	107.5 (4)	H3D—C3—H3E	108.3
O16—S4—O13	109.2 (4)	N4—C4—C3	119.1 (8)
O15—S4—O13	105.7 (4)	N4—C4—H4D	107.5
O19—S5—O18	109.3 (4)	C3—C4—H4D	107.5
O19—S5—O20	110.5 (4)	N4—C4—H4E	107.5
O18—S5—O20	110.3 (4)	C3—C4—H4E	107.5
O19—S5—O17	109.2 (4)	H4D—C4—H4E	107.0
O18—S5—O17	109.3 (4)	N5—C5—C6	110.4 (14)
O20—S5—O17	108.2 (4)	N5—C5—H5D	109.6
O24—S6—O23	113.3 (5)	C6—C5—H5D	109.6
O24—S6—O21	111.0 (4)	N5—C5—H5E	109.6
O23—S6—O21	111.2 (4)	C6—C5—H5E	109.6
O24—S6—O22	111.9 (5)	H5D—C5—H5E	108.1
O23—S6—O22	110.4 (4)	N6—C6—C5	111.3 (14)
O21—S6—O22	98.1 (4)	N6—C6—H6D	109.4
O27—S7—O28	113.9 (5)	C5—C6—H6D	109.4
O27—S7—O26	109.9 (4)	N6—C6—H6E	109.4
O28—S7—O26	110.3 (4)	C5—C6—H6E	109.4
O27—S7—O25	113.1 (4)	H6D—C6—H6E	108.0
O28—S7—O25	109.1 (4)	N5—C5'—C6'	111.0 (14)
O26—S7—O25	99.5 (4)	N5—C5'—H5F	109.4
O31—S8—O32	111.0 (4)	C6'—C5'—H5F	109.4
O31—S8—O30	111.8 (4)	N5—C5'—H5G	109.4
O32—S8—O30	110.3 (4)	C6'—C5'—H5G	109.4
O31—S8—O29	108.0 (4)	H5F—C5'—H5G	108.0
O32—S8—O29	107.6 (4)	N6—C6'—C5'	114.2 (14)
O30—S8—O29	107.9 (4)	N6—C6'—H6F	108.7
O35—S9—O36	112.3 (5)	C5'—C6'—H6F	108.7
O35—S9—O34	110.8 (4)	N6—C6'—H6G	108.7
O36—S9—O34	110.9 (4)	C5'—C6'—H6G	108.7
O35—S9—O33	106.9 (4)	H6F—C6'—H6G	107.6
O36—S9—O33	108.5 (4)	N7—C7—C8	110.8 (6)
O34—S9—O33	107.2 (4)	N7—C7—H7D	109.5
S1—O1—Zr1	99.1 (3)	C8—C7—H7D	109.5
S1—O2—Zr1	100.4 (3)	N7—C7—H7E	109.5
S2—O5—Zr1	97.6 (3)	C8—C7—H7E	109.5
S2—O6—Zr1	99.8 (3)	H7D—C7—H7E	108.1
S3—O9—Zr1	156.3 (4)	N8—C8—C7	110.6 (6)
S4—O13—Zr1	143.9 (4)	N8—C8—H8D	109.5
S5—O17—Zr1	149.6 (4)	C7—C8—H8D	109.5
S6—O21—Zr2	100.9 (3)	N8—C8—H8E	109.5
S6—O22—Zr2	98.9 (3)	C7—C8—H8E	109.5
S7—O25—Zr2	97.8 (3)	H8D—C8—H8E	108.1
S7—O26—Zr2	100.3 (3)	N9—C9—C9^i	110.7 (8)
S8—O29—Zr2	145.5 (4)	N9—C9—H9D	109.5
S9—O33—Zr2	143.2 (4)	C9^i—C9—H9D	109.5
Zr1—O1W—H1W1	123.1	N9—C9—H9E	109.5
Zr1—O1W—H1W2	105.8	C9^i—C9—H9E	109.5
H1W1—O1W—H1W2	106.0	H9D—C9—H9E	108.1
Zr2—O2W—H2W1	110.3	N10—C10—C10^ii	114.1 (8)
Zr2—O2W—H2W2	109.7	N10—C10—H10D	108.7
H2W1—O2W—H2W2	110.1	C10^ii—C10—H10D	108.7
Zr2—O3W—H3W1	111.1	N10—C10—H10E	108.7
Zr2—O3W—H3W2	111.1	C10^ii—C10—H10E	108.7
H3W1—O3W—H3W2	107.2	H10D—C10—H10E	107.6
O3—S1—O1—Zr1	−111.9 (4)	O24—S6—O21—Zr2	120.0 (4)
O4—S1—O1—Zr1	123.4 (3)	O23—S6—O21—Zr2	−112.9 (4)
O2—S1—O1—Zr1	5.4 (4)	O22—S6—O21—Zr2	2.8 (4)
O9—Zr1—O1—S1	−106.3 (3)	O29—Zr2—O21—S6	82.1 (4)
O17—Zr1—O1—S1	−177.1 (4)	O33—Zr2—O21—S6	170.0 (4)
O13—Zr1—O1—S1	93.6 (3)	O26—Zr2—O21—S6	−74.1 (4)
O1W—Zr1—O1—S1	172.6 (4)	O2W—Zr2—O21—S6	5.1 (6)
O6—Zr1—O1—S1	36.9 (4)	O22—Zr2—O21—S6	−2.1 (3)
O2—Zr1—O1—S1	−4.1 (3)	O25—Zr2—O21—S6	−130.2 (4)
O5—Zr1—O1—S1	−41.7 (4)	O3W—Zr2—O21—S6	155.5 (4)
O3—S1—O2—Zr1	113.2 (4)	O24—S6—O22—Zr2	−119.3 (4)
O4—S1—O2—Zr1	−123.5 (4)	O23—S6—O22—Zr2	113.5 (4)
O1—S1—O2—Zr1	−5.5 (4)	O21—S6—O22—Zr2	−2.7 (4)
O9—Zr1—O2—S1	81.1 (3)	O29—Zr2—O22—S6	−91.5 (4)
O17—Zr1—O2—S1	176.7 (4)	O33—Zr2—O22—S6	−168.5 (4)
O13—Zr1—O2—S1	−70.7 (3)	O21—Zr2—O22—S6	2.1 (3)
O1W—Zr1—O2—S1	−0.2 (5)	O26—Zr2—O22—S6	115.8 (4)
O6—Zr1—O2—S1	−144.2 (3)	O2W—Zr2—O22—S6	−172.3 (4)
O1—Zr1—O2—S1	4.1 (3)	O25—Zr2—O22—S6	62.9 (4)
O5—Zr1—O2—S1	152.4 (4)	O3W—Zr2—O22—S6	−25.6 (5)
O8—S2—O5—Zr1	−121.8 (3)	O27—S7—O25—Zr2	−124.0 (4)
O7—S2—O5—Zr1	111.4 (3)	O28—S7—O25—Zr2	108.1 (4)
O6—S2—O5—Zr1	−5.0 (3)	O26—S7—O25—Zr2	−7.4 (4)
O9—Zr1—O5—S2	−169.0 (4)	O29—Zr2—O25—S7	−161.9 (3)
O17—Zr1—O5—S2	−79.2 (3)	O33—Zr2—O25—S7	−88.2 (3)
O13—Zr1—O5—S2	15.9 (5)	O21—Zr2—O25—S7	121.2 (4)
O1W—Zr1—O5—S2	−127.4 (4)	O26—Zr2—O25—S7	5.6 (3)
O6—Zr1—O5—S2	3.8 (3)	O2W—Zr2—O25—S7	−17.0 (5)
O2—Zr1—O5—S2	88.9 (3)	O22—Zr2—O25—S7	69.8 (4)
O1—Zr1—O5—S2	122.6 (3)	O3W—Zr2—O25—S7	−165.1 (4)
O8—S2—O6—Zr1	122.9 (3)	O27—S7—O26—Zr2	126.6 (4)
O7—S2—O6—Zr1	−111.1 (4)	O28—S7—O26—Zr2	−106.9 (4)
O5—S2—O6—Zr1	5.2 (4)	O25—S7—O26—Zr2	7.6 (4)
O9—Zr1—O6—S2	6.1 (5)	O29—Zr2—O26—S7	160.4 (4)
O17—Zr1—O6—S2	80.5 (3)	O33—Zr2—O26—S7	75.4 (3)
O13—Zr1—O6—S2	−174.8 (3)	O21—Zr2—O26—S7	−74.2 (4)
O1W—Zr1—O6—S2	137.7 (3)	O2W—Zr2—O26—S7	155.9 (4)
O2—Zr1—O6—S2	−81.1 (3)	O22—Zr2—O26—S7	−132.0 (4)
O1—Zr1—O6—S2	−116.8 (3)	O25—Zr2—O26—S7	−5.7 (3)
O5—Zr1—O6—S2	−3.8 (3)	O3W—Zr2—O26—S7	6.4 (5)
O12—S3—O9—Zr1	−49.2 (11)	O31—S8—O29—Zr2	113.9 (7)
O10—S3—O9—Zr1	−168.1 (10)	O32—S8—O29—Zr2	−126.2 (7)
O11—S3—O9—Zr1	73.2 (11)	O30—S8—O29—Zr2	−7.2 (8)
O17—Zr1—O9—S3	15.9 (10)	O33—Zr2—O29—S8	107.9 (7)
O13—Zr1—O9—S3	−91.1 (11)	O21—Zr2—O29—S8	−106.3 (7)
O1W—Zr1—O9—S3	−61.2 (10)	O26—Zr2—O29—S8	22.5 (10)
O6—Zr1—O9—S3	87.0 (11)	O2W—Zr2—O29—S8	26.9 (7)
O2—Zr1—O9—S3	166.5 (10)	O22—Zr2—O29—S8	−44.5 (7)
O1—Zr1—O9—S3	−134.6 (11)	O25—Zr2—O29—S8	179.9 (5)
O5—Zr1—O9—S3	96.1 (10)	O3W—Zr2—O29—S8	−177.0 (7)
O14—S4—O13—Zr1	87.0 (8)	O35—S9—O33—Zr2	−146.0 (7)
O16—S4—O13—Zr1	−35.7 (8)	O36—S9—O33—Zr2	92.7 (8)
O15—S4—O13—Zr1	−155.5 (6)	O34—S9—O33—Zr2	−27.2 (8)
O9—Zr1—O13—S4	133.4 (6)	O29—Zr2—O33—S9	−76.7 (7)
O17—Zr1—O13—S4	29.8 (7)	O21—Zr2—O33—S9	−165.5 (6)
O1W—Zr1—O13—S4	103.1 (7)	O26—Zr2—O33—S9	73.8 (7)
O6—Zr1—O13—S4	−45.3 (7)	O2W—Zr2—O33—S9	3.3 (7)
O2—Zr1—O13—S4	−122.6 (7)	O22—Zr2—O33—S9	−0.3 (11)
O1—Zr1—O13—S4	177.8 (7)	O25—Zr2—O33—S9	135.1 (7)
O5—Zr1—O13—S4	−56.3 (8)	O3W—Zr2—O33—S9	−151.3 (8)
O19—S5—O17—Zr1	−125.0 (8)	N1—C1—C2—N2	−169.6 (9)
O18—S5—O17—Zr1	115.5 (8)	N3—C3—C4—N4	179.4 (10)
O20—S5—O17—Zr1	−4.7 (9)	C5'—N5—C5—C6	44.6 (17)
O9—Zr1—O17—S5	−58.8 (8)	C6'—N6—C6—C5	38.6 (15)
O13—Zr1—O17—S5	93.2 (8)	N5—C5—C6—N6	83 (2)
O1W—Zr1—O17—S5	20.8 (8)	C5—N5—C5'—C6'	−42.2 (17)
O6—Zr1—O17—S5	164.2 (8)	C6—N6—C6'—C5'	−39.5 (15)
O2—Zr1—O17—S5	−156.9 (6)	N5—C5'—C6'—N6	−78 (2)
O1—Zr1—O17—S5	10.7 (11)	N7—C7—C8—N8	−176.3 (8)
O5—Zr1—O17—S5	−133.3 (8)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O11^iii	0.85	2.16	2.921 (9)	148
O1W—H1W2···O20	0.85	1.90	2.678 (9)	150
O2W—H2W1···O30	0.84	1.92	2.708 (9)	156
O2W—H2W2···O34	0.85	1.83	2.630 (9)	156
O3W—H3W1···O4^iv	0.86	2.02	2.814 (9)	154
O3W—H3W2···O15^ii	0.86	2.00	2.715 (8)	140
N1—H1A···O4	0.85	2.32	3.10 (1)	154
N1—H1B···O20^iii	0.85	1.98	2.83 (1)	175
N1—H1C···O28^v	0.85	2.10	2.93 (1)	166
N2—H2A···O16^iii	0.85	2.28	2.93 (1)	134
N2—H2B···O11	0.85	2.05	2.87 (1)	163
N2—H2C···O31^vi	0.85	2.20	3.00 (1)	156
N3—H3A···O14	0.85	2.18	2.73 (1)	123
N3—H3B···O30^vii	0.85	2.09	2.93 (1)	168
N3—H3C···O26^viii	0.85	2.42	3.08 (1)	135
N3—H3C···O27^viii	0.85	2.49	3.21 (1)	142
N4—H4A···O7^viii	0.85	2.12	2.86 (1)	146
N4—H4B···O36^vii	0.85	2.43	3.01 (1)	126
N4—H4C···O18^viii	0.85	2.05	2.85 (1)	156
N5—H5A···O19^viii	0.85	2.09	2.90 (1)	161
N5—H5B···O24^viii	0.85	2.38	2.93 (1)	123
N5—H5C···O8	0.85	2.45	2.86 (1)	110
N5—H5C···O35^ix	0.85	2.43	3.15 (1)	142
N5—H5C···O34^ix	0.85	2.44	3.21 (1)	151
N5—H5C···O8	0.85	2.45	2.86 (1)	110
N6—H6A···O23	0.85	2.17	2.88 (1)	140
N6—H6B···O30	0.85	2.45	3.02 (1)	125
N6—H6C···O7	0.85	2.08	2.89 (1)	158
N7—H7A···O32^vii	0.85	2.31	2.90 (1)	127
N7—H7A···O10^x	0.85	2.43	3.13 (1)	141
N7—H7B···O3	0.85	2.13	2.92 (1)	153
N7—H7C···O15	0.85	2.06	2.82 (1)	148
N8—H8A···O18^iii	0.85	2.18	2.84 (1)	135
N8—H8B···O35^v	0.85	2.11	2.89 (1)	152
N8—H8C···O2^x	0.85	2.15	2.99 (1)	169
N9—H9A···O10^viii	0.85	2.18	2.84 (1)	135
N9—H9B···O32^v	0.85	2.02	2.81 (1)	154
N9—H9C···O3	0.85	2.25	2.95 (1)	140
N10—H10A···O27^viii	0.85	2.41	3.25 (1)	168
N10—H10B···O16	0.85	2.13	2.89 (1)	148
N10—H10C···O24	0.85	2.53	3.37 (1)	167

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