Disodium 4-nitro­phenylphosphate hexa­hydrate

Two formula units of disodium 4-nitro­phenylphosphate hexa­hydrate, 2Na⁺·C₆H₄NO₆P²⁻·6H₂O, are present in the asymmetric unit. The 4-nitro­phenyl groups of the two dianions are essentially identical in structure, while the phosphate groups differ in conformation.

Key indicators

• Single-crystal X-ray study
• T = 103 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.048
• wR factor = 0.146
• Data-to-parameter ratio = 46.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Author Response: This appears to be a common problem among highly hydrated sodium salts, evidently due to the large H-bond network between the sodiums and waters. For example, running PLATON on other hydrated sodium phosphate salts, such as sodium cytidine-5'-monophosphate [Borodi, G. et al., (2001) Acta Cryst. E57, 514-516.] reveals exactly the same error.

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.55 Ratio
PLAT420_ALERT_2_B D-H Without Acceptor       O12    -   H1OL   ...          ?

Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1OE   ..  O6A     ..       2.63 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         24
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.34 Ratio

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

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

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Computing details

Data collection: HKL-2000 (Otwinowski & Minor, 1997); cell refinement: HKL-2000; data reduction: HKL-2000; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990) and HKL-2000; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) and HKL-2000; molecular graphics: HKL-2000; software used to prepare material for publication: HKL-2000 and ORTEP-3 or ORTEPIII? (Burnett & Johnson, 1996; Farrugia, 1997).

disodium 4-nitrophenyl phosphate hexahydrate

Crystal data

2Na^+·C6H4NO6P^2^−·6H2O	F(000) = 1536
Mr = 742.30	Dx = 1.652 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71074 Å
Hall symbol: -P 2ybc	Cell parameters from 130337 reflections
a = 19.007 (1) Å	θ = 2.0–40.3°
b = 11.982 (1) Å	µ = 0.30 mm^−1
c = 13.492 (1) Å	T = 103 K
β = 103.708 (1)°	Block, colorless
V = 2985.2 (4) Å^3	0.20 × 0.20 × 0.15 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	18300 independent reflections
Radiation source: fine-focus sealed tube	12628 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
Detector resolution: 10.00 pixels mm^-1	θmax = 40.3°, θmin = 2.0°
ω scans with χ offset	h = 0→34
Absorption correction: multi-scan (Otwinowski et al., 2003)	k = 0→21
Tmin = 0.941, Tmax = 0.946	l = −24→23
130337 measured reflections

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)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.146	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0727P)^2 + 0.9368P] where P = (Fo^2 + 2Fc^2)/3
18300 reflections	(Δ/σ)max = 0.001
397 parameters	Δρmax = 0.97 e Å^−3
0 restraints	Δρmin = −0.88 e Å^−3

Special details

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

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

The water H atoms were placed using CALC-OH (Nardelli, 1999), and their positions were not refined.

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

	x	y	z	Uiso*/Ueq
C1A	0.19322 (6)	0.29027 (10)	0.05279 (8)	0.01287 (17)
C2A	0.15026 (7)	0.38547 (11)	0.04731 (10)	0.0190 (2)
C3A	0.07680 (7)	0.37393 (13)	0.04057 (11)	0.0235 (3)
C4A	0.04761 (6)	0.26779 (13)	0.03916 (9)	0.0211 (2)
C5A	0.08994 (7)	0.17241 (13)	0.04530 (10)	0.0210 (2)
C6A	0.16357 (6)	0.18380 (11)	0.05227 (10)	0.0170 (2)
H2A	0.1708	0.4560	0.0482	0.023*
H3A	0.0474	0.4366	0.0370	0.028*
H5A	0.0692	0.1020	0.0448	0.025*
H6A	0.1929	0.1210	0.0565	0.020*
N1A	−0.02968 (6)	0.25551 (14)	0.03117 (9)	0.0300 (3)
O1A	−0.06652 (6)	0.34077 (15)	0.02832 (11)	0.0435 (4)
O2A	−0.05508 (6)	0.16162 (14)	0.02794 (10)	0.0414 (3)
O3A	0.26472 (4)	0.30728 (7)	0.05639 (6)	0.01313 (14)
O4A	0.31237 (5)	0.24159 (8)	0.23665 (7)	0.01741 (16)
O5A	0.33152 (6)	0.11985 (8)	0.09134 (8)	0.0234 (2)
O6A	0.39585 (5)	0.30297 (9)	0.12593 (8)	0.02070 (18)
P1A	0.329447 (14)	0.23578 (2)	0.13282 (2)	0.00969 (5)
C1B	0.18605 (6)	0.67907 (10)	0.26187 (8)	0.01274 (17)
C2B	0.13873 (6)	0.58835 (11)	0.25296 (10)	0.0181 (2)
C3B	0.06490 (7)	0.60615 (13)	0.23523 (10)	0.0215 (2)
C4B	0.03934 (6)	0.71536 (13)	0.22592 (9)	0.0192 (2)
C5B	0.08547 (6)	0.80624 (12)	0.23242 (10)	0.0188 (2)
C6B	0.15972 (6)	0.78818 (11)	0.25028 (9)	0.01569 (19)
H2B	0.1569	0.5160	0.2589	0.022*
H3B	0.0330	0.5464	0.2296	0.026*
H5B	0.0670	0.8784	0.2249	0.023*
H6B	0.1914	0.8481	0.2544	0.019*
N1B	−0.03801 (6)	0.73407 (13)	0.21236 (9)	0.0258 (3)
O1B	−0.07762 (6)	0.65219 (13)	0.20842 (10)	0.0387 (3)
O2B	−0.06095 (6)	0.83027 (13)	0.20623 (10)	0.0358 (3)
O3B	0.25788 (4)	0.65261 (7)	0.28403 (6)	0.01297 (14)
O4B	0.29405 (5)	0.78123 (7)	0.15600 (6)	0.01421 (14)
O5B	0.33994 (4)	0.81994 (7)	0.34552 (6)	0.01443 (14)
O6B	0.38397 (4)	0.65078 (7)	0.26804 (6)	0.01228 (13)
P1B	0.322548 (14)	0.73384 (2)	0.26144 (2)	0.00925 (5)
Na1	0.29464 (3)	0.48664 (4)	0.44703 (4)	0.01394 (9)
Na2	0.51471 (3)	0.40663 (4)	0.40373 (4)	0.01340 (9)
Na3	0.51408 (3)	0.57006 (4)	0.11354 (4)	0.01267 (9)
Na4	0.30064 (3)	0.53226 (4)	−0.06972 (4)	0.01413 (9)
O1	0.20578 (5)	0.57461 (8)	0.51682 (8)	0.01893 (17)
O2	0.36646 (4)	0.65104 (7)	0.51346 (6)	0.01394 (14)
O3	0.22402 (5)	0.35495 (8)	0.33849 (7)	0.01851 (16)
O4	0.38332 (5)	0.43577 (7)	0.34799 (7)	0.01491 (14)
O5	0.50940 (5)	0.60564 (7)	0.43163 (7)	0.01513 (15)
O6	0.50056 (4)	0.24172 (7)	0.30246 (6)	0.01311 (14)
O7	0.58037 (5)	0.48262 (7)	0.27361 (6)	0.01501 (15)
O8	0.52005 (4)	0.37972 (7)	0.06021 (6)	0.01346 (14)
O9	0.38661 (5)	0.53121 (7)	0.09331 (6)	0.01479 (15)
O10	0.62734 (5)	0.62573 (7)	0.09025 (6)	0.01458 (14)
O11	0.22406 (5)	0.63315 (8)	0.00527 (8)	0.01916 (17)
O12	0.22035 (5)	0.44613 (9)	0.78968 (9)	0.0246 (2)
H1OA	0.2300	0.6205	0.5629	0.030*
H2OA	0.1629	0.6030	0.4934	0.030*
H1OB	0.3474	0.7157	0.5072	0.030*
H2OB	0.3571	0.6210	0.5662	0.030*
H1OC	0.1863	0.3338	0.3568	0.030*
H2OC	0.2300	0.3109	0.2916	0.030*
H1OD	0.3771	0.4967	0.3143	0.030*
H2OD	0.3673	0.3833	0.3062	0.030*
H1OE	0.5536	0.6254	0.4486	0.030*
H2OE	0.4872	0.6524	0.3876	0.030*
H1OF	0.4993	0.1754	0.3245	0.030*
H2OF	0.4775	0.2419	0.2400	0.030*
H1OG	0.6253	0.4981	0.2864	0.030*
H2OG	0.5748	0.4187	0.2454	0.030*
H1OH	0.5411	0.3166	0.0706	0.030*
H2OH	0.4755	0.3695	0.0588	0.030*
H1OI	0.3659	0.5621	0.1357	0.030*
H2OI	0.3838	0.4608	0.1010	0.030*
H1OJ	0.6411	0.6852	0.0655	0.030*
H2OJ	0.6472	0.6252	0.1539	0.030*
H1OK	0.2422	0.6940	0.0328	0.030*
H2OK	0.1820	0.6269	0.0165	0.030*
H1OL	0.2112	0.4664	0.7273	0.030*
H2OL	0.1856	0.4042	0.7967	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0093 (4)	0.0170 (5)	0.0118 (4)	0.0013 (3)	0.0014 (3)	0.0006 (3)
C2A	0.0139 (4)	0.0189 (5)	0.0240 (5)	0.0052 (4)	0.0043 (4)	0.0036 (4)
C3A	0.0140 (5)	0.0300 (7)	0.0267 (6)	0.0092 (5)	0.0051 (4)	0.0048 (5)
C4A	0.0092 (4)	0.0394 (8)	0.0145 (4)	0.0014 (4)	0.0027 (3)	0.0039 (5)
C5A	0.0144 (5)	0.0279 (6)	0.0210 (5)	−0.0054 (4)	0.0047 (4)	−0.0006 (5)
C6A	0.0125 (4)	0.0175 (5)	0.0215 (5)	−0.0014 (4)	0.0050 (4)	−0.0008 (4)
N1A	0.0104 (4)	0.0628 (10)	0.0168 (5)	−0.0006 (5)	0.0032 (3)	0.0082 (5)
O1A	0.0139 (4)	0.0755 (11)	0.0424 (7)	0.0131 (5)	0.0093 (4)	0.0127 (7)
O2A	0.0170 (5)	0.0706 (10)	0.0361 (6)	−0.0147 (5)	0.0054 (4)	0.0081 (6)
O3A	0.0083 (3)	0.0150 (4)	0.0155 (3)	0.0016 (3)	0.0019 (2)	0.0039 (3)
O4A	0.0159 (4)	0.0263 (4)	0.0111 (3)	0.0065 (3)	0.0054 (3)	0.0022 (3)
O5A	0.0280 (5)	0.0156 (4)	0.0205 (4)	0.0086 (4)	−0.0066 (3)	−0.0058 (3)
O6A	0.0089 (3)	0.0267 (5)	0.0258 (4)	−0.0010 (3)	0.0028 (3)	0.0123 (4)
P1A	0.00852 (10)	0.01031 (11)	0.01019 (10)	0.00091 (8)	0.00212 (8)	0.00045 (8)
C1B	0.0094 (4)	0.0161 (5)	0.0129 (4)	−0.0005 (3)	0.0031 (3)	0.0005 (3)
C2B	0.0123 (4)	0.0180 (5)	0.0235 (5)	−0.0031 (4)	0.0033 (4)	0.0018 (4)
C3B	0.0119 (4)	0.0284 (6)	0.0237 (5)	−0.0056 (4)	0.0034 (4)	0.0008 (5)
C4B	0.0085 (4)	0.0343 (7)	0.0148 (4)	0.0002 (4)	0.0026 (3)	−0.0011 (4)
C5B	0.0129 (4)	0.0247 (6)	0.0188 (5)	0.0046 (4)	0.0039 (4)	−0.0013 (4)
C6B	0.0112 (4)	0.0173 (5)	0.0185 (5)	0.0009 (4)	0.0034 (3)	−0.0007 (4)
N1B	0.0103 (4)	0.0502 (8)	0.0167 (4)	0.0020 (4)	0.0028 (3)	−0.0039 (5)
O1B	0.0132 (4)	0.0630 (9)	0.0406 (7)	−0.0088 (5)	0.0077 (4)	−0.0088 (6)
O2B	0.0177 (4)	0.0549 (8)	0.0345 (6)	0.0143 (5)	0.0058 (4)	−0.0025 (6)
O3B	0.0080 (3)	0.0140 (4)	0.0168 (3)	−0.0009 (2)	0.0028 (2)	0.0031 (3)
O4B	0.0146 (3)	0.0160 (4)	0.0118 (3)	0.0007 (3)	0.0028 (3)	0.0037 (3)
O5B	0.0118 (3)	0.0142 (4)	0.0166 (3)	0.0000 (3)	0.0021 (3)	−0.0056 (3)
O6B	0.0099 (3)	0.0124 (3)	0.0147 (3)	0.0014 (2)	0.0034 (2)	−0.0001 (3)
P1B	0.00797 (10)	0.00996 (11)	0.00985 (10)	−0.00020 (8)	0.00217 (8)	−0.00023 (8)
Na1	0.0133 (2)	0.0140 (2)	0.0145 (2)	−0.00019 (16)	0.00319 (16)	−0.00081 (16)
Na2	0.01274 (19)	0.0135 (2)	0.01384 (19)	0.00092 (16)	0.00293 (15)	−0.00105 (16)
Na3	0.01245 (19)	0.0128 (2)	0.01277 (19)	−0.00010 (15)	0.00303 (15)	−0.00055 (15)
Na4	0.0145 (2)	0.0135 (2)	0.0148 (2)	0.00024 (16)	0.00425 (16)	−0.00024 (16)
O1	0.0136 (3)	0.0181 (4)	0.0240 (4)	0.0007 (3)	0.0025 (3)	−0.0051 (3)
O2	0.0140 (3)	0.0149 (4)	0.0132 (3)	0.0011 (3)	0.0037 (3)	0.0007 (3)
O3	0.0139 (3)	0.0197 (4)	0.0227 (4)	−0.0023 (3)	0.0059 (3)	−0.0067 (3)
O4	0.0148 (3)	0.0140 (4)	0.0154 (3)	−0.0004 (3)	0.0023 (3)	−0.0002 (3)
O5	0.0146 (3)	0.0157 (4)	0.0157 (3)	−0.0017 (3)	0.0048 (3)	0.0006 (3)
O6	0.0128 (3)	0.0128 (3)	0.0134 (3)	0.0001 (3)	0.0027 (3)	0.0001 (3)
O7	0.0161 (3)	0.0135 (4)	0.0149 (3)	−0.0011 (3)	0.0027 (3)	−0.0010 (3)
O8	0.0122 (3)	0.0132 (4)	0.0148 (3)	0.0009 (3)	0.0028 (3)	0.0019 (3)
O9	0.0151 (3)	0.0152 (4)	0.0148 (3)	−0.0002 (3)	0.0049 (3)	−0.0027 (3)
O10	0.0150 (3)	0.0153 (4)	0.0138 (3)	−0.0008 (3)	0.0041 (3)	0.0004 (3)
O11	0.0144 (4)	0.0195 (4)	0.0232 (4)	0.0014 (3)	0.0036 (3)	−0.0057 (3)
O12	0.0165 (4)	0.0233 (5)	0.0316 (5)	−0.0005 (3)	0.0010 (4)	−0.0084 (4)

Geometric parameters (Å, º)

C1A—C2A	1.3946 (16)	Na2—O5	2.4199 (10)
C1A—C6A	1.3940 (17)	Na2—O6	2.3810 (10)
C2A—C3A	1.3844 (18)	Na2—O7	2.5509 (10)
C2A—H2A	0.9300	Na2—H2OG	2.6543
C3A—H3A	0.9300	Na3—Na2^vi	4.0690 (8)
C4A—C3A	1.386 (2)	Na3—Na3^vii	3.4226 (10)
C4A—N1A	1.4548 (16)	Na3—Na4^vii	3.9041 (7)
C5A—C4A	1.389 (2)	Na3—O6^vi	2.3963 (10)
C5A—H5A	0.9300	Na3—O7	2.4617 (10)
C6A—C5A	1.3871 (17)	Na3—O8^vii	2.3574 (10)
C6A—H6A	0.9300	Na3—O8	2.4022 (10)
N1A—O1A	1.234 (2)	Na3—O9	2.4183 (10)
N1A—O2A	1.221 (2)	Na3—O10	2.3449 (10)
O3A—C1A	1.3636 (13)	Na3—H2OG	2.6100
O5A—Na1^i	2.2943 (11)	Na3—H2OH	2.5691
P1A—O3A	1.6461 (8)	Na3—H2OJ	2.5454
P1A—O4A	1.5127 (9)	Na4—O5B^viii	2.3253 (10)
P1A—O5A	1.5016 (10)	Na4—Na3^vii	3.9041 (7)
P1A—O6A	1.5183 (9)	Na4—O9	2.4093 (10)
C1B—C2B	1.3978 (16)	Na4—O10^vii	2.3904 (10)
C1B—C6B	1.3954 (17)	Na4—O11	2.3025 (10)
C2B—C3B	1.3831 (17)	Na4—O12^ix	2.3707 (11)
C2B—H2B	0.9300	Na4—H2OI	2.6101
C3B—H3B	0.9300	O1—H1OA	0.8748
C4B—C3B	1.391 (2)	O1—H2OA	0.8703
C4B—C5B	1.3877 (19)	O2—Na2^iv	2.3729 (10)
C4B—N1B	1.4552 (16)	O2—H1OB	0.8512
C5B—H5B	0.9300	O2—H2OB	0.8524
C6B—C5B	1.3912 (16)	O3—H1OC	0.8509
C6B—H6B	0.9300	O3—H2OC	0.8519
N1B—O1B	1.2301 (19)	O4—H1OD	0.8528
O2B—N1B	1.228 (2)	O4—H2OD	0.8514
O3B—C1B	1.3639 (13)	O5—Na2^iv	2.3767 (10)
O5B—Na4^ii	2.3253 (10)	O5—H1OE	0.8510
P1B—O3B	1.6519 (8)	O5—H2OE	0.8521
P1B—O4B	1.5082 (9)	O6—Na3^v	2.3963 (10)
P1B—O5B	1.5109 (9)	O6—H1OF	0.8512
P1B—O6B	1.5206 (8)	O6—H2OF	0.8530
Na1—O5A^iii	2.2942 (11)	O7—H1OG	0.8511
Na1—O3B	2.9242 (10)	O7—H2OG	0.8512
Na1—Na2^iv	3.9195 (7)	O8—Na3^vii	2.3574 (10)
Na1—O1	2.3673 (10)	O8—H1OH	0.8514
Na1—O2	2.4428 (10)	O8—H2OH	0.8507
Na1—O3	2.3461 (10)	O9—H1OI	0.8520
Na1—O4	2.4629 (10)	O9—H2OI	0.8537
Na1—H2OB	2.3841	O10—Na4^vii	2.3905 (10)
Na1—H1OD	2.6475	O10—H1OJ	0.8528
Na2—Na1^iv	3.9195 (7)	O10—H2OJ	0.8520
Na2—Na2^iv	3.5716 (10)	O11—H1OK	0.8531
Na2—Na3^v	4.0690 (8)	O11—H2OK	0.8509
Na2—O2^iv	2.3729 (10)	O12—Na4^x	2.3706 (11)
Na2—O4	2.4564 (10)	O12—H1OL	0.8535
Na2—O5^iv	2.3767 (10)	O12—H2OL	0.8525
C1A—C2A—H2A	120.3	O1—Na1—O3B	86.01 (3)
C1A—C6A—H6A	120.3	O1—Na1—Na2^iv	108.08 (3)
C1A—O3A—P1A	122.36 (7)	O1—Na1—O2	83.36 (3)
C2A—C3A—C4A	119.13 (12)	O1—Na1—O4	166.06 (4)
C2A—C3A—H3A	120.4	O1—Na1—H2OB	73.71
C3A—C2A—C1A	119.37 (12)	O1—Na1—H1OD	147.30
C3A—C2A—H2A	120.3	O2—Na1—O3B	74.97 (3)
C3A—C4A—C5A	122.01 (11)	O2—Na1—Na2^iv	34.93 (2)
C3A—C4A—N1A	119.20 (13)	O2—Na1—O4	90.22 (3)
C4A—C3A—H3A	120.4	O2—Na1—H2OB	20.30
C4A—C5A—H5A	120.5	O2—Na1—H1OD	80.94
C5A—C4A—N1A	118.80 (14)	O2^iv—Na2—Na1^iv	36.12 (2)
C5A—C6A—C1A	119.38 (12)	O2^iv—Na2—Na2^iv	97.79 (3)
C5A—C6A—H6A	120.3	O2^iv—Na2—Na3^v	80.70 (3)
C6A—C1A—C2A	121.16 (11)	O2^iv—Na2—O4	166.10 (4)
C6A—C5A—C4A	118.95 (13)	O2^iv—Na2—O5^iv	85.11 (3)
C6A—C5A—H5A	120.5	O2^iv—Na2—O5	106.49 (4)
O1A—N1A—C4A	118.31 (15)	O2^iv—Na2—O6	89.66 (3)
O2A—N1A—C4A	118.66 (15)	O2^iv—Na2—O7	82.05 (3)
O2A—N1A—O1A	123.03 (13)	O2^iv—Na2—H2OG	81.48
O3A—C1A—C2A	116.47 (11)	O3—Na1—O3B	89.34 (3)
O3A—C1A—C6A	122.36 (10)	O3—Na1—Na2^iv	149.61 (3)
O4A—P1A—O3A	105.29 (5)	O3—Na1—O1	101.02 (4)
O4A—P1A—O6A	113.35 (6)	O3—Na1—O2	163.47 (4)
O5A—P1A—O3A	109.25 (5)	O3—Na1—O4	81.88 (3)
O5A—P1A—O4A	114.71 (6)	O3—Na1—H2OB	174.34
O5A—P1A—O6A	111.84 (6)	O3—Na1—H1OD	87.21
O5A^iii—Na1—O3B	170.74 (4)	O4—Na1—O3B	80.36 (3)
O5A^iii—Na1—Na2^iv	71.71 (3)	O4—Na1—Na2^iv	72.01 (2)
O5A^iii—Na1—O1	90.77 (4)	O4—Na1—H2OB	103.73
O5A^iii—Na1—O2	96.05 (4)	O4—Na1—H1OD	18.76
O5A^iii—Na1—O3	99.80 (4)	O4—Na2—Na1^iv	149.32 (3)
O5A^iii—Na1—O4	102.24 (4)	O4—Na2—Na2^iv	79.08 (3)
O5A^iii—Na1—H2OB	78.48	O4—Na2—Na3^v	90.58 (3)
O5A^iii—Na1—H1OD	119.23	O4—Na2—O7	111.49 (3)
O6A—P1A—O3A	101.21 (5)	O4—Na2—H2OG	110.23
P1A—O5A—Na1^i	143.23 (6)	O5^iv—Na2—Na1^iv	84.24 (3)
C1B—C2B—H2B	120.0	O5—Na2—Na1^iv	70.50 (2)
C1B—C6B—H6B	120.4	O5^iv—Na2—Na2^iv	42.34 (2)
C1B—O3B—P1B	124.93 (7)	O5—Na2—Na2^iv	41.41 (2)
C1B—O3B—Na1	111.80 (6)	O5^iv—Na2—Na3^v	86.51 (3)
C2B—C3B—C4B	118.62 (12)	O5—Na2—Na3^v	167.30 (3)
C2B—C3B—H3B	120.7	O5^iv—Na2—O4	83.56 (3)
C3B—C2B—C1B	120.05 (12)	O5—Na2—O4	80.25 (3)
C3B—C2B—H2B	120.0	O5^iv—Na2—O5	83.75 (3)
C3B—C4B—N1B	118.50 (12)	O5^iv—Na2—O6	117.67 (4)
C4B—C3B—H3B	120.7	O5^iv—Na2—O7	154.09 (4)
C4B—C5B—C6B	119.26 (12)	O5—Na2—O7	78.50 (3)
C4B—C5B—H5B	120.4	O5^iv—Na2—H2OG	166.10
C5B—C4B—C3B	122.04 (11)	O5—Na2—H2OG	96.51
C5B—C4B—N1B	119.43 (13)	O6—Na2—Na1^iv	122.04 (3)
C5B—C6B—C1B	119.16 (11)	O6—Na2—Na2^iv	157.14 (3)
C5B—C6B—H6B	120.4	O6—Na2—Na3^v	31.71 (2)
C6B—C1B—C2B	120.84 (10)	O6—Na2—O4	88.51 (3)
C6B—C5B—H5B	120.4	O6—Na2—O5	154.66 (4)
O1B—N1B—C4B	118.18 (14)	O6—Na2—O7	84.74 (3)
O2B—N1B—C4B	119.01 (13)	O6—Na2—H2OG	66.09
O2B—N1B—O1B	122.80 (13)	O6^vi—Na3—Na2^vi	31.49 (2)
O3B—C1B—C2B	115.36 (10)	O6^vi—Na3—Na3^vii	146.45 (3)
O3B—C1B—C6B	123.79 (10)	O6^vi—Na3—Na4^vii	123.45 (3)
O3B—Na1—Na2^iv	101.04 (2)	O6^vi—Na3—O7	92.47 (3)
O3B—Na1—H2OB	92.28	O6^vi—Na3—O8	167.32 (4)
O3B—Na1—H1OD	62.278	O6^vi—Na3—O9	89.60 (3)
O4B—P1B—O3B	106.22 (5)	O6^vi—Na3—H2OG	110.88
O4B—P1B—O5B	114.64 (5)	O6^vi—Na3—H2OH	151.84
O4B—P1B—O6B	113.63 (5)	O6^vi—Na3—H2OJ	84.08
O5B—P1B—O3B	107.68 (5)	O7—Na2—Na1^iv	72.15 (2)
O5B—P1B—O6B	112.00 (5)	O7—Na2—Na2^iv	117.61 (3)
O5B^viii—Na4—Na3^vii	76.01 (3)	O7—Na2—Na3^v	113.29 (3)
O5B^viii—Na4—O9	103.03 (4)	O7—Na2—H2OG	18.69
O5B^viii—Na4—O10^vii	106.66 (4)	O7—Na3—Na2^vi	120.40 (3)
O5B^viii—Na4—O12^ix	99.15 (4)	O7—Na3—Na3^vii	121.03 (3)
O5B^viii—Na4—H2OI	119.08	O7—Na3—Na4^vii	72.94 (2)
O6B—P1B—O3B	101.43 (5)	O7—Na3—H2OG	19.03
P1B—O3B—Na1	118.94 (4)	O7—Na3—H2OH	84.59
P1B—O5B—Na4^ii	148.28 (5)	O7—Na3—H2OJ	69.31
Na1^iv—Na2—Na3^v	116.626 (16)	O8^vii—Na3—Na2^vi	71.85 (3)
Na1^iv—Na2—H2OG	82.774	O8—Na3—Na2^vi	159.89 (3)
Na1—O1—H1OA	104.93	O8^vii—Na3—Na3^vii	44.54 (2)
Na1—O1—H2OA	136.43	O8—Na3—Na3^vii	43.50 (2)
Na1—O2—H1OB	120.66	O8^vii—Na3—Na4^vii	88.57 (3)
Na1—O2—H2OB	75.97	O8—Na3—Na4^vii	63.14 (2)
Na1—O3—H1OC	114.65	O8^vii—Na3—O6^vi	102.46 (3)
Na1—O3—H2OC	136.32	O8^vii—Na3—O7	160.74 (4)
Na1—O4—H1OD	92.95	O8—Na3—O7	78.93 (3)
Na1—O4—H2OD	111.03	O8^vii—Na3—O8	88.04 (3)
Na2^iv—Na1—H2OB	35.013	O8^vii—Na3—O9	84.53 (3)
Na2^iv—Na1—H1OD	73.080	O8—Na3—O9	84.30 (3)
Na2^iv—Na2—Na1^iv	72.962 (17)	O8^vii—Na3—H2OG	145.90
Na2^iv—Na2—Na3^v	128.35 (2)	O8—Na3—H2OG	59.98
Na2^iv—Na2—H2OG	136.29	O8^vii—Na3—H2OH	87.74
Na2^vi—Na3—H2OG	139.426	O8—Na3—H2OH	19.33
Na2^vi—Na3—H2OH	152.293	O8^vii—Na3—H2OJ	99.89
Na2^vi—Na3—H2OJ	82.431	O8—Na3—H2OJ	101.27
Na2^iv—O2—Na1	108.95 (4)	O9—Na3—Na2^vi	93.83 (3)
Na2^iv—O2—H1OB	130.33	O9—Na3—Na3^vii	82.22 (3)
Na2^iv—O2—H2OB	81.22	O9—Na3—Na4^vii	146.94 (3)
Na2—O4—Na1	130.23 (4)	O9—Na3—O7	107.94 (3)
Na2—O4—H1OD	106.64	O9—Na3—H2OG	102.26
Na2—O4—H2OD	106.00	O9—Na3—H2OH	65.02
Na2^iv—O5—Na2	96.25 (3)	O9—Na3—H2OJ	172.94
Na2^iv—O5—H1OE	99.33	O9—Na4—Na3^vii	72.28 (2)
Na2—O5—H1OE	103.93	O9—Na4—H2OI	19.05
Na2^iv—O5—H2OE	121.29	O10—Na3—Na2^vi	79.96 (3)
Na2—O5—H2OE	124.87	O10—Na3—Na3^vii	88.47 (3)
Na2—O6—Na3^v	116.80 (4)	O10—Na3—Na4^vii	34.85 (2)
Na2—O6—H1OF	125.64	O10—Na3—O6^vi	91.86 (3)
Na2—O6—H2OF	121.78	O10—Na3—O7	86.75 (3)
Na2—O7—H1OG	124.68	O10—Na3—O8^vii	80.74 (3)
Na2—O7—H2OG	87.54	O10—Na3—O8	96.88 (3)
Na3^v—Na2—H2OG	94.898	O10—Na3—O9	165.17 (4)
Na3^vii—Na3—Na2^vi	116.39 (2)	O10—Na3—H2OG	91.00
Na3^vii—Na3—Na4^vii	70.472 (17)	O10—Na3—H2OH	115.84
Na3^vii—Na3—H2OG	102.66	O10—Na3—H2OJ	19.52
Na3^vii—Na3—H2OH	46.412	O10^vii—Na4—Na3^vii	34.09 (2)
Na3^vii—Na3—H2OJ	104.80	O10^vii—Na4—O9	79.54 (3)
Na3^vii—Na4—H2OI	69.590	O10^vii—Na4—H2OI	66.34
Na3^v—O6—H2OF	112.31	O11—Na4—O5B^viii	97.26 (4)
Na3—O7—Na2	121.57 (4)	O11—Na4—Na3^vii	156.67 (3)
Na3—O7—H1OG	111.48	O11—Na4—O9	87.95 (4)
Na3—O7—H2OG	90.38	O11—Na4—O10^vii	154.92 (4)
Na3^vii—O8—Na3	91.95 (3)	O11—Na4—O12^ix	103.07 (4)
Na3^vii—O8—H1OH	113.51	O11—Na4—H2OI	95.63
Na3—O8—H1OH	147.93	O12^ix—Na4—Na3^vii	100.07 (3)
Na3^vii—O8—H2OH	88.69	O12^ix—Na4—O9	153.76 (4)
Na3—O8—H2OH	91.49	O12^ix—Na4—O10^vii	80.81 (4)
Na3—O9—H1OI	116.77	O12^ix—Na4—H2OI	134.72
Na3—O9—H2OI	105.46	H1OA—O1—H2OA	107.59
Na3—O10—Na4^vii	111.06 (4)	H1OB—O2—H2OB	107.36
Na3—O10—H1OJ	131.72	H2OB—Na1—H1OD	98.343
Na3—O10—H2OJ	93.65	H1OC—O3—H2OC	107.45
Na4^vii—Na3—Na2^vi	114.611 (15)	H1OD—O4—H2OD	107.29
Na4^vii—Na3—H2OG	67.423	H1OE—O5—H2OE	107.41
Na4^vii—Na3—H2OH	82.457	H1OF—O6—H2OF	107.33
Na4^vii—Na3—H2OJ	39.422	H1OG—O7—H2OG	107.50
Na4—O9—Na3	123.14 (4)	H1OH—O8—H2OH	107.53
Na4—O9—H1OI	106.84	H2OH—Na3—H2OG	66.140
Na4—O9—H2OI	93.89	H1OI—O9—H2OI	107.17
Na4^vii—O10—H1OJ	112.29	H1OJ—O10—H2OJ	107.26
Na4^vii—O10—H2OJ	88.98	H2OJ—Na3—H2OG	77.195
Na4—O11—H1OK	114.03	H2OJ—Na3—H2OH	120.364
Na4—O11—H2OK	138.58	H1OK—O11—H2OK	107.33
Na4^x—O12—H1OL	127.45	H1OL—O12—H2OL	107.15
Na4^x—O12—H2OL	122.39

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1OA···O4B^ii	0.87	1.93	2.7985 (13)	172
O1—H2OA···O2A^xi	0.87	2.12	2.9725 (15)	166
O2—H1OB···O5B	0.85	2.49	2.9903 (12)	119
O2—H2OB···O4B^ii	0.85	2.23	2.7396 (12)	119
O3—H1OC···O2B^xii	0.85	2.33	3.0285 (14)	139
O3—H2OC···O4A	0.85	2.06	2.7653 (12)	140
O4—H1OD···O6B	0.85	1.96	2.7941 (12)	164
O4—H2OD···O4A	0.85	2.09	2.9204 (14)	163
O5—H1OE···O5A^vi	0.85	2.37	3.1163 (14)	147
O5—H1OE···O6A^vi	0.85	2.63	3.1780 (14)	123
O5—H2OE···O6B	0.85	2.23	2.8902 (12)	135
O6—H2OF···O6A	0.85	2.04	2.8153 (12)	150
O7—H1OG···O5A^vi	0.85	2.21	2.7170 (13)	118
O7—H2OG···O5B^v	0.85	2.54	3.1354 (13)	127
O8—H1OH···O5B^v	0.85	2.28	2.7582 (12)	116
O8—H2OH···O6A	0.85	2.10	2.8631 (12)	149
O9—H1OI···O6B	0.85	2.04	2.7693 (12)	144
O9—H2OI···O6A	0.85	1.92	2.7689 (14)	170
O10—H1OJ···O6A^vii	0.85	2.52	2.9701 (13)	114
O10—H2OJ···O4A^vi	0.85	2.04	2.7252 (12)	136
O11—H1OK···O4B	0.85	2.01	2.7878 (13)	151
O11—H2OK···O1A^xiii	0.85	2.17	2.9369 (15)	150
O12—H2OL···O1B^xiv	0.85	2.15	2.9633 (16)	160

Symmetry codes: (ii) x, −y+3/2, z+1/2; (v) −x+1, y−1/2, −z+1/2; (vi) −x+1, y+1/2, −z+1/2; (vii) −x+1, −y+1, −z; (xi) −x, y+1/2, −z+1/2; (xii) −x, y−1/2, −z+1/2; (xiii) −x, −y+1, −z; (xiv) −x, −y+1, −z+1.