Bis(tetra­phenyl­arsonium) tricyanidonitrido(quinoline-2-carboxyl­ato-κ²N,O)rhenate(V) dihydrate

In the the title complex, (C₂₄H₂₀As)₂[Re(C₁₀H₆NO₂)(CN)₃N]·2H₂O, the anion has a distorted octa­hedral geometry with the C atom of the three cyanido ligands and the quinoline nitro­gen forming a square; the nitrido N and carboxyl­ate O atoms occupy the other two positions.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.036
• wR factor = 0.089
• Data-to-parameter ratio = 19.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.64
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         500 Deg.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.72 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Bis(tetraphenylarsonium) tricyanidonitrido(quinoline-2-carboxylato-κ²N,O)rhenate(V) dihydrate

Crystal data

(C24H20As)2[Re(C10H6NO2)(CN)3N]·2H2O	Z = 2
Mr = 1253.1	F(000) = 1248
Triclinic, P1	Dx = 1.58 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 13.367 (4) Å	Cell parameters from 23415 reflections
b = 13.370 (4) Å	θ = 1.3–28.0°
c = 17.083 (5) Å	µ = 3.61 mm^−1
α = 72.831 (5)°	T = 173 K
β = 88.917 (5)°	Plate, red
γ = 65.473 (5)°	0.26 × 0.07 × 0.06 mm
V = 2634.8 (14) Å^3

Data collection

Bruker SMART 1K CCD diffractometer	9473 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.040
ω and φ scans	θmax = 28°, θmin = 1.3°
Absorption correction: multi-scan SADABS (Bruker, 2004)	h = −17→17
Tmin = 0.454, Tmax = 0.813	k = −17→17
23415 measured reflections	l = −22→20
12658 independent reflections

Refinement

Refinement on F^2	5 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.036	w = 1/[σ^2(Fo^2) + (0.0401P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.089	(Δ/σ)max = 0.002
S = 1.01	Δρmax = 3.40 e Å^−3
12658 reflections	Δρmin = −1.29 e Å^−3
659 parameters

Special details

Experimental. Intensity data were collected at on a Bruker SMART 1 K CCD area detector diffractometer with graphite monochromated Mo Kα radiation (50 kV, 30 mA). The collection method involved ω scans of width 0.3 °. Data reduction was carried out using the program SAINT+ and face indexed absorption corrections were made using the program XPREP. IR data (cm^-1): ν(Re—N), 1080, ν(CN), 2106. UV–vis, λmax = 450 nm, ε₄₅₀ = 166 M^-1 cm^-1. A total of 1600 frames were collected with a frame width of 0.5° covering up to θ = 28.28° with 99.6% completeness accomplished.

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

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

	x	y	z	Uiso*/Ueq
Re	0.288063 (15)	0.479574 (15)	0.187215 (11)	0.02444 (6)
N1	0.3779 (3)	0.1978 (3)	0.2604 (3)	0.0362 (10)
N2	0.0469 (4)	0.4922 (4)	0.1505 (3)	0.0448 (11)
N3	0.1646 (3)	0.7555 (3)	0.1676 (3)	0.0375 (10)
N4	0.4330 (3)	0.4654 (3)	0.2591 (2)	0.0261 (8)
N5	0.3245 (3)	0.4908 (3)	0.0914 (2)	0.0343 (9)
O1	0.2476 (2)	0.4605 (3)	0.31900 (19)	0.0281 (7)
O2	0.3221 (3)	0.4103 (3)	0.4488 (2)	0.0425 (9)
C1	0.3483 (3)	0.2968 (4)	0.2331 (3)	0.0248 (9)
C2	0.1330 (4)	0.4891 (4)	0.1628 (3)	0.0293 (10)
C3	0.2109 (4)	0.6586 (4)	0.1740 (3)	0.0267 (9)
C4	0.3243 (4)	0.4380 (4)	0.3731 (3)	0.0274 (10)
C5	0.4252 (4)	0.4514 (4)	0.3392 (3)	0.0293 (10)
C6	0.5047 (4)	0.4491 (5)	0.3931 (3)	0.0402 (12)
H6	0.4956	0.4378	0.4499	0.048*
C7	0.5947 (4)	0.4631 (5)	0.3635 (3)	0.0462 (14)
H7	0.6469	0.4656	0.3989	0.055*
C8	0.6101 (4)	0.4739 (4)	0.2806 (3)	0.0357 (11)
C9	0.7058 (4)	0.4822 (4)	0.2484 (4)	0.0438 (13)
H9	0.7594	0.485	0.2825	0.053*
C10	0.7210 (4)	0.4863 (4)	0.1688 (4)	0.0442 (14)
H10	0.7866	0.4893	0.1483	0.053*
C11	0.6417 (5)	0.4862 (4)	0.1167 (4)	0.0448 (13)
H11	0.6531	0.4905	0.061	0.054*
C12	0.5459 (4)	0.4796 (4)	0.1463 (3)	0.0345 (11)
H12	0.4923	0.4796	0.1106	0.041*
C13	0.5282 (4)	0.4732 (4)	0.2289 (3)	0.0276 (10)
As1	0.68716 (3)	0.87239 (4)	0.15165 (3)	0.02368 (10)
C21	0.7966 (4)	0.7810 (4)	0.2464 (3)	0.0298 (10)
C22	0.9085 (4)	0.7317 (4)	0.2361 (3)	0.0368 (11)
H22	0.9313	0.7467	0.1825	0.044*
C23	0.9859 (4)	0.6613 (4)	0.3040 (3)	0.0387 (12)
H23	1.062	0.6256	0.297	0.046*
C24	0.9545 (4)	0.6426 (5)	0.3809 (3)	0.0419 (13)
H24	1.0093	0.6003	0.4275	0.05*
C25	0.8431 (5)	0.6846 (6)	0.3925 (4)	0.0672 (19)
H25	0.8216	0.6656	0.4462	0.081*
C26	0.7640 (5)	0.7544 (6)	0.3250 (4)	0.0602 (18)
H26	0.6876	0.7841	0.3321	0.072*
C31	0.5527 (3)	0.8593 (4)	0.1801 (3)	0.0264 (10)
C32	0.4955 (4)	0.9062 (4)	0.2392 (3)	0.0342 (11)
H32	0.5205	0.9483	0.2635	0.041*
C33	0.4017 (4)	0.8905 (5)	0.2621 (3)	0.0420 (13)
H33	0.3627	0.9211	0.3029	0.05*
C34	0.3649 (4)	0.8308 (4)	0.2259 (3)	0.0418 (13)
H34	0.3011	0.8197	0.2426	0.05*
C35	0.4195 (4)	0.7868 (4)	0.1657 (3)	0.0384 (12)
H35	0.392	0.7477	0.1401	0.046*
C36	0.5151 (4)	0.8001 (4)	0.1426 (3)	0.0301 (10)
H36	0.5539	0.7691	0.1018	0.036*
C41	0.7349 (3)	0.8149 (4)	0.0607 (3)	0.0248 (9)
C42	0.8039 (4)	0.6987 (4)	0.0752 (3)	0.0330 (11)
H42	0.8322	0.6479	0.1298	0.04*
C43	0.8311 (4)	0.6576 (4)	0.0078 (3)	0.0370 (12)
H43	0.8773	0.5778	0.0166	0.044*
C44	0.7910 (4)	0.7326 (4)	−0.0714 (3)	0.0330 (11)
H44	0.8089	0.704	−0.117	0.04*
C45	0.7254 (4)	0.8484 (4)	−0.0849 (3)	0.0371 (11)
H45	0.6996	0.8997	−0.1397	0.045*
C46	0.6965 (4)	0.8908 (4)	−0.0188 (3)	0.0336 (11)
H46	0.6511	0.9708	−0.0279	0.04*
C51	0.6619 (4)	1.0318 (4)	0.1145 (3)	0.0259 (9)
C52	0.7502 (4)	1.0571 (4)	0.0884 (3)	0.0349 (11)
H52	0.8228	0.9965	0.0963	0.042*
C53	0.7316 (5)	1.1715 (5)	0.0505 (3)	0.0432 (13)
H53	0.7909	1.1895	0.0305	0.052*
C54	0.6260 (5)	1.2596 (4)	0.0419 (3)	0.0439 (13)
H54	0.6133	1.3381	0.0166	0.053*
C55	0.5398 (4)	1.2339 (4)	0.0699 (3)	0.0427 (13)
H55	0.4681	1.2948	0.0648	0.051*
C56	0.5566 (4)	1.1200 (4)	0.1055 (3)	0.0341 (11)
H56	0.4964	1.1024	0.1235	0.041*
As2	0.99386 (3)	0.07942 (4)	0.30032 (3)	0.02206 (10)
C61	1.0015 (3)	0.1227 (4)	0.1839 (3)	0.0242 (9)
C62	0.9560 (4)	0.2410 (4)	0.1387 (3)	0.0325 (11)
H62	0.9271	0.2982	0.1657	0.039*
C63	0.9544 (4)	0.2724 (5)	0.0536 (3)	0.0413 (13)
H63	0.9225	0.3521	0.0217	0.05*
C64	0.9984 (4)	0.1892 (5)	0.0148 (3)	0.0438 (13)
H64	0.9968	0.2117	−0.0436	0.053*
C65	1.0447 (4)	0.0736 (5)	0.0605 (3)	0.0400 (13)
H65	1.0758	0.017	0.0333	0.048*
C66	1.0470 (4)	0.0380 (4)	0.1459 (3)	0.0287 (10)
H66	1.0786	−0.0419	0.1772	0.034*
C71	0.8554 (3)	0.0742 (4)	0.3233 (3)	0.0245 (9)
C72	0.7593 (4)	0.1571 (4)	0.2713 (3)	0.0325 (11)
H72	0.763	0.2132	0.2234	0.039*
C73	0.6588 (4)	0.1563 (4)	0.2906 (3)	0.0386 (12)
H73	0.5928	0.2119	0.2555	0.046*
C74	0.6537 (4)	0.0751 (5)	0.3606 (3)	0.0448 (13)
H74	0.5841	0.0756	0.3739	0.054*
C75	0.7491 (5)	−0.0067 (5)	0.4114 (4)	0.0520 (15)
H75	0.7448	−0.0629	0.459	0.062*
C76	0.8509 (4)	−0.0083 (4)	0.3940 (3)	0.0392 (12)
H76	0.9165	−0.0643	0.4294	0.047*
C81	1.0086 (4)	0.1902 (4)	0.3427 (3)	0.0260 (9)
C82	0.9390 (4)	0.2326 (4)	0.3974 (3)	0.0343 (11)
H82	0.8816	0.2089	0.4127	0.041*
C83	0.9532 (5)	0.3096 (5)	0.4296 (3)	0.0456 (13)
H83	0.9046	0.341	0.4662	0.055*
C84	1.0399 (5)	0.3408 (5)	0.4078 (3)	0.0465 (14)
H84	1.0512	0.3922	0.4311	0.056*
C85	1.1089 (5)	0.2988 (5)	0.3535 (3)	0.0451 (14)
H85	1.1669	0.3216	0.3387	0.054*
C86	1.0935 (4)	0.2228 (4)	0.3203 (3)	0.0381 (12)
H86	1.1407	0.1932	0.2824	0.046*
C91	1.1097 (3)	−0.0703 (4)	0.3561 (3)	0.0253 (9)
C92	1.1950 (4)	−0.0811 (4)	0.4088 (3)	0.0321 (10)
H92	1.1953	−0.0146	0.4182	0.038*
C93	1.2791 (4)	−0.1903 (5)	0.4473 (3)	0.0416 (13)
H93	1.3371	−0.1992	0.4838	0.05*
C94	1.2781 (4)	−0.2865 (4)	0.4322 (3)	0.0431 (13)
H94	1.3365	−0.3609	0.458	0.052*
C95	1.1939 (4)	−0.2757 (4)	0.3807 (3)	0.0390 (12)
H95	1.1947	−0.3425	0.3711	0.047*
C96	1.1079 (4)	−0.1679 (4)	0.3426 (3)	0.0309 (10)
H96	1.0487	−0.1604	0.3079	0.037*
O3	0.3787 (3)	0.0434 (3)	0.4181 (2)	0.0500 (10)
H3A	0.4376	−0.0193	0.4332	0.075*
H3B	0.3727	0.0826	0.3679	0.075*
O4	0.4198 (4)	0.1561 (3)	0.5241 (3)	0.0624 (12)
H4A	0.4028	0.2282	0.5103	0.094*
H4B	0.4082	0.1348	0.4843	0.094*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Re	0.02697 (10)	0.01915 (9)	0.02172 (10)	−0.00558 (7)	0.00028 (7)	−0.00506 (7)
N1	0.033 (2)	0.030 (2)	0.039 (3)	−0.0090 (18)	0.0019 (19)	−0.009 (2)
N2	0.035 (2)	0.038 (2)	0.053 (3)	−0.005 (2)	−0.007 (2)	−0.017 (2)
N3	0.044 (2)	0.027 (2)	0.038 (3)	−0.0117 (19)	−0.001 (2)	−0.0093 (19)
N4	0.027 (2)	0.0242 (19)	0.022 (2)	−0.0072 (16)	0.0020 (16)	−0.0052 (16)
N5	0.033 (2)	0.030 (2)	0.030 (2)	−0.0046 (17)	−0.0003 (18)	−0.0089 (18)
O1	0.0261 (16)	0.0278 (16)	0.0282 (18)	−0.0101 (13)	0.0057 (14)	−0.0080 (14)
O2	0.046 (2)	0.052 (2)	0.0245 (19)	−0.0205 (18)	0.0043 (16)	−0.0056 (17)
C1	0.022 (2)	0.022 (2)	0.024 (2)	−0.0042 (18)	−0.0014 (18)	−0.0052 (19)
C2	0.031 (3)	0.018 (2)	0.031 (3)	−0.0023 (19)	−0.002 (2)	−0.0083 (19)
C3	0.030 (2)	0.025 (2)	0.025 (2)	−0.0111 (19)	0.0019 (19)	−0.0082 (19)
C4	0.032 (2)	0.022 (2)	0.025 (3)	−0.0086 (19)	0.007 (2)	−0.0070 (19)
C5	0.027 (2)	0.027 (2)	0.027 (3)	−0.0084 (19)	0.001 (2)	−0.003 (2)
C6	0.038 (3)	0.054 (3)	0.024 (3)	−0.020 (3)	−0.007 (2)	−0.005 (2)
C7	0.038 (3)	0.058 (4)	0.038 (3)	−0.024 (3)	−0.007 (3)	−0.003 (3)
C8	0.030 (3)	0.028 (2)	0.040 (3)	−0.010 (2)	0.001 (2)	−0.002 (2)
C9	0.033 (3)	0.035 (3)	0.057 (4)	−0.017 (2)	0.000 (3)	−0.001 (3)
C10	0.034 (3)	0.029 (3)	0.064 (4)	−0.013 (2)	0.015 (3)	−0.008 (3)
C11	0.053 (3)	0.037 (3)	0.048 (3)	−0.022 (3)	0.022 (3)	−0.015 (3)
C12	0.042 (3)	0.032 (3)	0.033 (3)	−0.020 (2)	0.013 (2)	−0.010 (2)
C13	0.028 (2)	0.018 (2)	0.032 (3)	−0.0085 (18)	0.004 (2)	−0.0018 (19)
As1	0.0187 (2)	0.0247 (2)	0.0285 (3)	−0.00834 (18)	0.00521 (19)	−0.01115 (19)
C21	0.026 (2)	0.029 (2)	0.037 (3)	−0.0104 (19)	0.007 (2)	−0.016 (2)
C22	0.026 (2)	0.044 (3)	0.033 (3)	−0.011 (2)	0.007 (2)	−0.007 (2)
C23	0.025 (2)	0.045 (3)	0.036 (3)	−0.006 (2)	−0.001 (2)	−0.012 (2)
C24	0.037 (3)	0.044 (3)	0.039 (3)	−0.010 (2)	−0.006 (2)	−0.017 (3)
C25	0.044 (4)	0.103 (5)	0.028 (3)	−0.012 (4)	0.004 (3)	−0.015 (3)
C26	0.029 (3)	0.094 (5)	0.036 (3)	−0.004 (3)	0.006 (3)	−0.022 (3)
C31	0.021 (2)	0.027 (2)	0.030 (3)	−0.0100 (18)	0.0057 (19)	−0.0061 (19)
C32	0.030 (3)	0.039 (3)	0.039 (3)	−0.017 (2)	0.010 (2)	−0.017 (2)
C33	0.034 (3)	0.049 (3)	0.042 (3)	−0.018 (2)	0.016 (2)	−0.015 (3)
C34	0.027 (3)	0.043 (3)	0.053 (4)	−0.019 (2)	0.011 (2)	−0.007 (3)
C35	0.031 (3)	0.034 (3)	0.047 (3)	−0.017 (2)	−0.004 (2)	−0.004 (2)
C36	0.028 (2)	0.026 (2)	0.037 (3)	−0.0128 (19)	0.005 (2)	−0.008 (2)
C41	0.022 (2)	0.027 (2)	0.030 (3)	−0.0128 (18)	0.0077 (19)	−0.013 (2)
C42	0.042 (3)	0.022 (2)	0.036 (3)	−0.015 (2)	0.009 (2)	−0.008 (2)
C43	0.044 (3)	0.031 (3)	0.041 (3)	−0.017 (2)	0.013 (2)	−0.018 (2)
C44	0.030 (2)	0.044 (3)	0.033 (3)	−0.017 (2)	0.008 (2)	−0.022 (2)
C45	0.030 (3)	0.044 (3)	0.030 (3)	−0.011 (2)	−0.004 (2)	−0.009 (2)
C46	0.028 (2)	0.031 (2)	0.034 (3)	−0.003 (2)	−0.002 (2)	−0.013 (2)
C51	0.026 (2)	0.024 (2)	0.029 (3)	−0.0110 (18)	0.0045 (19)	−0.0088 (19)
C52	0.027 (2)	0.034 (3)	0.048 (3)	−0.014 (2)	0.012 (2)	−0.017 (2)
C53	0.050 (3)	0.049 (3)	0.048 (3)	−0.035 (3)	0.019 (3)	−0.021 (3)
C54	0.061 (4)	0.033 (3)	0.046 (3)	−0.025 (3)	0.013 (3)	−0.017 (3)
C55	0.042 (3)	0.028 (3)	0.049 (3)	−0.006 (2)	0.008 (3)	−0.014 (2)
C56	0.028 (2)	0.026 (2)	0.047 (3)	−0.009 (2)	0.009 (2)	−0.013 (2)
As2	0.0224 (2)	0.0221 (2)	0.0226 (2)	−0.01082 (18)	0.00503 (18)	−0.00667 (18)
C61	0.019 (2)	0.031 (2)	0.023 (2)	−0.0112 (18)	0.0065 (18)	−0.0084 (19)
C62	0.037 (3)	0.028 (2)	0.029 (3)	−0.013 (2)	0.007 (2)	−0.006 (2)
C63	0.035 (3)	0.046 (3)	0.032 (3)	−0.019 (2)	0.001 (2)	0.006 (2)
C64	0.039 (3)	0.076 (4)	0.026 (3)	−0.034 (3)	0.008 (2)	−0.014 (3)
C65	0.035 (3)	0.062 (4)	0.038 (3)	−0.025 (3)	0.014 (2)	−0.031 (3)
C66	0.026 (2)	0.032 (2)	0.031 (3)	−0.014 (2)	0.004 (2)	−0.012 (2)
C71	0.021 (2)	0.033 (2)	0.026 (2)	−0.0150 (19)	0.0094 (18)	−0.013 (2)
C72	0.031 (3)	0.029 (2)	0.033 (3)	−0.012 (2)	0.002 (2)	−0.005 (2)
C73	0.025 (2)	0.042 (3)	0.048 (3)	−0.013 (2)	0.001 (2)	−0.015 (3)
C74	0.028 (3)	0.064 (4)	0.049 (4)	−0.025 (3)	0.015 (3)	−0.019 (3)
C75	0.049 (3)	0.071 (4)	0.040 (3)	−0.040 (3)	0.012 (3)	−0.002 (3)
C76	0.030 (3)	0.046 (3)	0.034 (3)	−0.017 (2)	0.003 (2)	−0.001 (2)
C81	0.031 (2)	0.024 (2)	0.026 (2)	−0.0149 (19)	0.0039 (19)	−0.0072 (19)
C82	0.043 (3)	0.040 (3)	0.027 (3)	−0.023 (2)	0.010 (2)	−0.013 (2)
C83	0.059 (4)	0.048 (3)	0.037 (3)	−0.023 (3)	0.011 (3)	−0.022 (3)
C84	0.073 (4)	0.039 (3)	0.035 (3)	−0.030 (3)	−0.004 (3)	−0.012 (2)
C85	0.064 (4)	0.049 (3)	0.040 (3)	−0.042 (3)	0.006 (3)	−0.013 (3)
C86	0.046 (3)	0.041 (3)	0.040 (3)	−0.029 (3)	0.014 (2)	−0.015 (2)
C91	0.021 (2)	0.024 (2)	0.024 (2)	−0.0072 (18)	0.0032 (18)	−0.0023 (18)
C92	0.028 (2)	0.037 (3)	0.030 (3)	−0.014 (2)	0.004 (2)	−0.008 (2)
C93	0.029 (3)	0.050 (3)	0.032 (3)	−0.012 (2)	−0.005 (2)	−0.003 (2)
C94	0.038 (3)	0.033 (3)	0.036 (3)	−0.002 (2)	0.001 (2)	0.000 (2)
C95	0.043 (3)	0.023 (2)	0.040 (3)	−0.008 (2)	0.005 (2)	−0.004 (2)
C96	0.033 (3)	0.026 (2)	0.031 (3)	−0.010 (2)	0.001 (2)	−0.008 (2)
O3	0.047 (2)	0.049 (2)	0.041 (2)	−0.0205 (19)	0.0071 (18)	0.0018 (18)
O4	0.078 (3)	0.041 (2)	0.053 (3)	−0.017 (2)	0.002 (2)	−0.008 (2)

Geometric parameters (Å, º)

Re—N5	1.680 (4)	C46—H46	0.95
Re—C2	2.066 (5)	C51—C56	1.384 (6)
Re—C3	2.117 (4)	C51—C52	1.390 (6)
Re—C1	2.120 (4)	C52—C53	1.389 (7)
Re—N4	2.224 (4)	C52—H52	0.95
Re—O1	2.271 (3)	C53—C54	1.389 (8)
N1—C1	1.154 (5)	C53—H53	0.95
N2—C2	1.156 (6)	C54—C55	1.373 (7)
N3—C3	1.152 (5)	C54—H54	0.95
N4—C5	1.333 (6)	C55—C56	1.384 (7)
N4—C13	1.395 (5)	C55—H55	0.95
O1—C4	1.270 (5)	C56—H56	0.95
O2—C4	1.238 (5)	As2—C81	1.908 (4)
C4—C5	1.517 (6)	As2—C71	1.910 (4)
C5—C6	1.404 (6)	As2—C61	1.914 (4)
C6—C7	1.358 (7)	As2—C91	1.915 (4)
C6—H6	0.95	C61—C66	1.386 (6)
C7—C8	1.402 (7)	C61—C62	1.403 (6)
C7—H7	0.95	C62—C63	1.387 (7)
C8—C9	1.416 (7)	C62—H62	0.95
C8—C13	1.425 (7)	C63—C64	1.378 (7)
C9—C10	1.360 (8)	C63—H63	0.95
C9—H9	0.95	C64—C65	1.376 (8)
C10—C11	1.398 (8)	C64—H64	0.95
C10—H10	0.95	C65—C66	1.391 (7)
C11—C12	1.394 (7)	C65—H65	0.95
C11—H11	0.95	C66—H66	0.95
C12—C13	1.409 (6)	C71—C72	1.395 (6)
C12—H12	0.95	C71—C76	1.395 (6)
As1—C51	1.916 (4)	C72—C73	1.382 (6)
As1—C41	1.916 (4)	C72—H72	0.95
As1—C31	1.916 (4)	C73—C74	1.381 (7)
As1—C21	1.920 (5)	C73—H73	0.95
C21—C26	1.394 (7)	C74—C75	1.379 (8)
C21—C22	1.394 (6)	C74—H74	0.95
C22—C23	1.376 (7)	C75—C76	1.380 (7)
C22—H22	0.95	C75—H75	0.95
C23—C24	1.355 (7)	C76—H76	0.95
C23—H23	0.95	C81—C82	1.378 (6)
C24—C25	1.389 (8)	C81—C86	1.386 (6)
C24—H24	0.95	C82—C83	1.377 (6)
C25—C26	1.382 (8)	C82—H82	0.95
C25—H25	0.95	C83—C84	1.397 (8)
C26—H26	0.95	C83—H83	0.95
C31—C36	1.390 (6)	C84—C85	1.369 (8)
C31—C32	1.394 (6)	C84—H84	0.95
C32—C33	1.386 (6)	C85—C86	1.383 (6)
C32—H32	0.95	C85—H85	0.95
C33—C34	1.374 (7)	C86—H86	0.95
C33—H33	0.95	C91—C96	1.399 (6)
C34—C35	1.382 (7)	C91—C92	1.400 (6)
C34—H34	0.95	C92—C93	1.388 (7)
C35—C36	1.396 (6)	C92—H92	0.95
C35—H35	0.95	C93—C94	1.390 (7)
C36—H36	0.95	C93—H93	0.95
C41—C46	1.385 (6)	C94—C95	1.375 (7)
C41—C42	1.385 (6)	C94—H94	0.95
C42—C43	1.396 (6)	C95—C96	1.387 (6)
C42—H42	0.95	C95—H95	0.95
C43—C44	1.380 (7)	C96—H96	0.95
C43—H43	0.95	O3—H3A	0.8491
C44—C45	1.375 (7)	O3—H3B	0.8482
C44—H44	0.95	O4—H4A	0.8502
C45—C46	1.387 (7)	O4—H4B	0.8502
C45—H45	0.95
N5—Re—C2	97.16 (19)	C43—C44—H44	119.7
N5—Re—C3	97.88 (17)	C44—C45—C46	120.3 (5)
C2—Re—C3	88.22 (16)	C44—C45—H45	119.8
N5—Re—C1	98.14 (17)	C46—C45—H45	119.8
C2—Re—C1	88.28 (16)	C41—C46—C45	119.1 (4)
C3—Re—C1	163.91 (16)	C41—C46—H46	120.5
N5—Re—N4	104.15 (16)	C45—C46—H46	120.5
C2—Re—N4	158.69 (16)	C56—C51—C52	120.5 (4)
C3—Re—N4	88.48 (15)	C56—C51—As1	121.3 (3)
C1—Re—N4	89.10 (15)	C52—C51—As1	117.9 (3)
N5—Re—O1	177.25 (15)	C53—C52—C51	119.5 (4)
C2—Re—O1	85.42 (15)	C53—C52—H52	120.3
C3—Re—O1	83.12 (14)	C51—C52—H52	120.3
C1—Re—O1	80.95 (14)	C52—C53—C54	119.7 (5)
N4—Re—O1	73.28 (12)	C52—C53—H53	120.1
C5—N4—C13	117.4 (4)	C54—C53—H53	120.1
C5—N4—Re	115.5 (3)	C55—C54—C53	120.3 (5)
C13—N4—Re	127.1 (3)	C55—C54—H54	119.8
C4—O1—Re	117.4 (3)	C53—C54—H54	119.8
N1—C1—Re	177.1 (4)	C54—C55—C56	120.5 (5)
N2—C2—Re	178.5 (5)	C54—C55—H55	119.8
N3—C3—Re	176.9 (4)	C56—C55—H55	119.8
O2—C4—O1	126.3 (4)	C55—C56—C51	119.5 (4)
O2—C4—C5	118.7 (4)	C55—C56—H56	120.3
O1—C4—C5	115.0 (4)	C51—C56—H56	120.3
N4—C5—C6	123.6 (4)	C81—As2—C71	109.13 (18)
N4—C5—C4	117.7 (4)	C81—As2—C61	109.27 (18)
C6—C5—C4	118.6 (4)	C71—As2—C61	110.49 (18)
C7—C6—C5	119.5 (5)	C81—As2—C91	108.67 (19)
C7—C6—H6	120.2	C71—As2—C91	108.04 (18)
C5—C6—H6	120.2	C61—As2—C91	111.19 (18)
C6—C7—C8	119.8 (5)	C66—C61—C62	121.7 (4)
C6—C7—H7	120.1	C66—C61—As2	120.0 (3)
C8—C7—H7	120.1	C62—C61—As2	118.3 (3)
C7—C8—C9	121.5 (5)	C63—C62—C61	118.3 (4)
C7—C8—C13	118.4 (4)	C63—C62—H62	120.9
C9—C8—C13	120.1 (5)	C61—C62—H62	120.9
C10—C9—C8	120.0 (5)	C64—C63—C62	120.7 (5)
C10—C9—H9	120	C64—C63—H63	119.6
C8—C9—H9	120	C62—C63—H63	119.6
C9—C10—C11	121.1 (5)	C65—C64—C63	120.0 (5)
C9—C10—H10	119.5	C65—C64—H64	120
C11—C10—H10	119.5	C63—C64—H64	120
C12—C11—C10	120.2 (5)	C64—C65—C66	121.4 (5)
C12—C11—H11	119.9	C64—C65—H65	119.3
C10—C11—H11	119.9	C66—C65—H65	119.3
C11—C12—C13	120.4 (5)	C61—C66—C65	117.9 (4)
C11—C12—H12	119.8	C61—C66—H66	121
C13—C12—H12	119.8	C65—C66—H66	121
N4—C13—C12	120.6 (4)	C72—C71—C76	121.0 (4)
N4—C13—C8	121.1 (4)	C72—C71—As2	119.3 (3)
C12—C13—C8	118.3 (4)	C76—C71—As2	119.6 (3)
C51—As1—C41	106.26 (18)	C73—C72—C71	119.0 (4)
C51—As1—C31	110.42 (18)	C73—C72—H72	120.5
C41—As1—C31	109.25 (18)	C71—C72—H72	120.5
C51—As1—C21	113.07 (19)	C74—C73—C72	120.3 (5)
C41—As1—C21	110.04 (19)	C74—C73—H73	119.8
C31—As1—C21	107.76 (19)	C72—C73—H73	119.8
C26—C21—C22	119.5 (5)	C75—C74—C73	120.2 (5)
C26—C21—As1	120.2 (4)	C75—C74—H74	119.9
C22—C21—As1	120.1 (4)	C73—C74—H74	119.9
C23—C22—C21	119.7 (5)	C74—C75—C76	121.0 (5)
C23—C22—H22	120.2	C74—C75—H75	119.5
C21—C22—H22	120.2	C76—C75—H75	119.5
C24—C23—C22	120.5 (5)	C75—C76—C71	118.5 (5)
C24—C23—H23	119.7	C75—C76—H76	120.7
C22—C23—H23	119.7	C71—C76—H76	120.7
C23—C24—C25	120.9 (5)	C82—C81—C86	121.1 (4)
C23—C24—H24	119.6	C82—C81—As2	120.3 (3)
C25—C24—H24	119.6	C86—C81—As2	118.5 (3)
C26—C25—C24	119.3 (5)	C83—C82—C81	119.6 (4)
C26—C25—H25	120.4	C83—C82—H82	120.2
C24—C25—H25	120.4	C81—C82—H82	120.2
C25—C26—C21	119.9 (5)	C82—C83—C84	119.1 (5)
C25—C26—H26	120.1	C82—C83—H83	120.4
C21—C26—H26	120.1	C84—C83—H83	120.4
C36—C31—C32	120.8 (4)	C85—C84—C83	121.2 (5)
C36—C31—As1	119.1 (3)	C85—C84—H84	119.4
C32—C31—As1	120.1 (3)	C83—C84—H84	119.4
C33—C32—C31	119.2 (4)	C84—C85—C86	119.5 (5)
C33—C32—H32	120.4	C84—C85—H85	120.2
C31—C32—H32	120.4	C86—C85—H85	120.2
C34—C33—C32	120.2 (5)	C85—C86—C81	119.4 (5)
C34—C33—H33	119.9	C85—C86—H86	120.3
C32—C33—H33	119.9	C81—C86—H86	120.3
C33—C34—C35	120.9 (4)	C96—C91—C92	120.9 (4)
C33—C34—H34	119.6	C96—C91—As2	119.0 (3)
C35—C34—H34	119.5	C92—C91—As2	120.1 (3)
C34—C35—C36	119.9 (5)	C93—C92—C91	119.1 (5)
C34—C35—H35	120.1	C93—C92—H92	120.5
C36—C35—H35	120.1	C91—C92—H92	120.5
C31—C36—C35	119.0 (4)	C92—C93—C94	119.7 (5)
C31—C36—H36	120.5	C92—C93—H93	120.1
C35—C36—H36	120.5	C94—C93—H93	120.1
C46—C41—C42	121.3 (4)	C95—C94—C93	121.1 (5)
C46—C41—As1	118.7 (3)	C95—C94—H94	119.5
C42—C41—As1	120.0 (4)	C93—C94—H94	119.5
C41—C42—C43	118.7 (5)	C94—C95—C96	120.3 (5)
C41—C42—H42	120.6	C94—C95—H95	119.8
C43—C42—H42	120.6	C96—C95—H95	119.8
C44—C43—C42	120.1 (4)	C95—C96—C91	118.9 (5)
C44—C43—H43	120	C95—C96—H96	120.6
C42—C43—H43	120	C91—C96—H96	120.6
C45—C44—C43	120.5 (4)	H3A—O3—H3B	113.3
C45—C44—H44	119.7	H4A—O4—H4B	113.1
N5—Re—N4—C5	−177.8 (3)	C46—C41—C42—C43	−2.6 (7)
C2—Re—N4—C5	3.3 (6)	As1—C41—C42—C43	175.6 (3)
C3—Re—N4—C5	84.4 (3)	C41—C42—C43—C44	1.1 (7)
C1—Re—N4—C5	−79.7 (3)	C42—C43—C44—C45	0.9 (7)
O1—Re—N4—C5	1.1 (3)	C43—C44—C45—C46	−1.5 (7)
N5—Re—N4—C13	4.3 (4)	C42—C41—C46—C45	2.0 (7)
C2—Re—N4—C13	−174.6 (4)	As1—C41—C46—C45	−176.2 (3)
C3—Re—N4—C13	−93.4 (3)	C44—C45—C46—C41	0.1 (7)
C1—Re—N4—C13	102.5 (3)	C41—As1—C51—C56	113.9 (4)
O1—Re—N4—C13	−176.7 (3)	C31—As1—C51—C56	−4.5 (5)
C2—Re—O1—C4	173.1 (3)	C21—As1—C51—C56	−125.3 (4)
C3—Re—O1—C4	−98.2 (3)	C41—As1—C51—C52	−59.2 (4)
C1—Re—O1—C4	84.1 (3)	C31—As1—C51—C52	−177.6 (4)
N4—Re—O1—C4	−7.7 (3)	C21—As1—C51—C52	61.6 (4)
Re—O1—C4—O2	−170.1 (4)	C56—C51—C52—C53	−2.1 (7)
Re—O1—C4—C5	12.1 (5)	As1—C51—C52—C53	171.1 (4)
C13—N4—C5—C6	2.7 (6)	C51—C52—C53—C54	2.4 (8)
Re—N4—C5—C6	−175.3 (4)	C52—C53—C54—C55	−0.8 (8)
C13—N4—C5—C4	−177.6 (4)	C53—C54—C55—C56	−1.3 (8)
Re—N4—C5—C4	4.4 (5)	C54—C55—C56—C51	1.6 (8)
O2—C4—C5—N4	170.9 (4)	C52—C51—C56—C55	0.1 (8)
O1—C4—C5—N4	−11.2 (6)	As1—C51—C56—C55	−172.9 (4)
O2—C4—C5—C6	−9.4 (6)	C81—As2—C61—C66	147.9 (3)
O1—C4—C5—C6	168.5 (4)	C71—As2—C61—C66	−92.0 (4)
N4—C5—C6—C7	0.9 (8)	C91—As2—C61—C66	28.0 (4)
C4—C5—C6—C7	−178.8 (4)	C81—As2—C61—C62	−34.8 (4)
C5—C6—C7—C8	−3.2 (8)	C71—As2—C61—C62	85.3 (4)
C6—C7—C8—C9	−176.5 (5)	C91—As2—C61—C62	−154.7 (3)
C6—C7—C8—C13	1.8 (7)	C66—C61—C62—C63	1.8 (7)
C7—C8—C9—C10	176.4 (5)	As2—C61—C62—C63	−175.4 (3)
C13—C8—C9—C10	−1.8 (7)	C61—C62—C63—C64	−1.3 (7)
C8—C9—C10—C11	2.1 (8)	C62—C63—C64—C65	0.0 (7)
C9—C10—C11—C12	−1.2 (8)	C63—C64—C65—C66	0.9 (7)
C10—C11—C12—C13	0.0 (7)	C62—C61—C66—C65	−1.0 (6)
C5—N4—C13—C12	175.4 (4)	As2—C61—C66—C65	176.2 (3)
Re—N4—C13—C12	−6.7 (6)	C64—C65—C66—C61	−0.4 (7)
C5—N4—C13—C8	−4.1 (6)	C81—As2—C71—C72	82.1 (4)
Re—N4—C13—C8	173.7 (3)	C61—As2—C71—C72	−38.1 (4)
C11—C12—C13—N4	−179.3 (4)	C91—As2—C71—C72	−159.9 (3)
C11—C12—C13—C8	0.2 (7)	C81—As2—C71—C76	−94.5 (4)
C7—C8—C13—N4	1.9 (7)	C61—As2—C71—C76	145.3 (4)
C9—C8—C13—N4	−179.8 (4)	C91—As2—C71—C76	23.5 (4)
C7—C8—C13—C12	−177.7 (4)	C76—C71—C72—C73	−0.2 (7)
C9—C8—C13—C12	0.6 (6)	As2—C71—C72—C73	−176.8 (3)
C51—As1—C21—C26	99.8 (5)	C71—C72—C73—C74	0.4 (7)
C41—As1—C21—C26	−141.5 (4)	C72—C73—C74—C75	−0.7 (8)
C31—As1—C21—C26	−22.5 (5)	C73—C74—C75—C76	0.8 (9)
C51—As1—C21—C22	−86.3 (4)	C74—C75—C76—C71	−0.6 (8)
C41—As1—C21—C22	32.4 (4)	C72—C71—C76—C75	0.3 (7)
C31—As1—C21—C22	151.4 (4)	As2—C71—C76—C75	176.9 (4)
C26—C21—C22—C23	−2.7 (8)	C71—As2—C81—C82	14.1 (4)
As1—C21—C22—C23	−176.6 (4)	C61—As2—C81—C82	135.0 (4)
C21—C22—C23—C24	−2.2 (8)	C91—As2—C81—C82	−103.5 (4)
C22—C23—C24—C25	6.3 (8)	C71—As2—C81—C86	−168.7 (4)
C23—C24—C25—C26	−5.4 (10)	C61—As2—C81—C86	−47.8 (4)
C24—C25—C26—C21	0.5 (10)	C91—As2—C81—C86	73.7 (4)
C22—C21—C26—C25	3.5 (9)	C86—C81—C82—C83	0.7 (7)
As1—C21—C26—C25	177.4 (5)	As2—C81—C82—C83	177.8 (4)
C51—As1—C31—C36	124.6 (4)	C81—C82—C83—C84	−1.7 (8)
C41—As1—C31—C36	8.1 (4)	C82—C83—C84—C85	1.8 (9)
C21—As1—C31—C36	−111.5 (4)	C83—C84—C85—C86	−0.8 (9)
C51—As1—C31—C32	−57.1 (4)	C84—C85—C86—C81	−0.2 (8)
C41—As1—C31—C32	−173.6 (4)	C82—C81—C86—C85	0.2 (8)
C21—As1—C31—C32	66.9 (4)	As2—C81—C86—C85	−176.9 (4)
C36—C31—C32—C33	1.7 (7)	C81—As2—C91—C96	172.2 (3)
As1—C31—C32—C33	−176.6 (4)	C71—As2—C91—C96	53.9 (4)
C31—C32—C33—C34	−0.9 (8)	C61—As2—C91—C96	−67.5 (4)
C32—C33—C34—C35	−0.8 (8)	C81—As2—C91—C92	−8.3 (4)
C33—C34—C35—C36	1.8 (8)	C71—As2—C91—C92	−126.6 (4)
C32—C31—C36—C35	−0.8 (7)	C61—As2—C91—C92	112.0 (4)
As1—C31—C36—C35	177.6 (3)	C96—C91—C92—C93	0.7 (7)
C34—C35—C36—C31	−1.0 (7)	As2—C91—C92—C93	−178.8 (4)
C51—As1—C41—C46	−30.3 (4)	C91—C92—C93—C94	0.7 (7)
C31—As1—C41—C46	88.9 (4)	C92—C93—C94—C95	−1.1 (8)
C21—As1—C41—C46	−153.0 (3)	C93—C94—C95—C96	−0.1 (8)
C51—As1—C41—C42	151.6 (3)	C94—C95—C96—C91	1.5 (7)
C31—As1—C41—C42	−89.3 (4)	C92—C91—C96—C95	−1.8 (7)
C21—As1—C41—C42	28.8 (4)	As2—C91—C96—C95	177.7 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O4^i	0.85	1.97	2.815 (6)	173
O3—H3B···N1	0.85	2.04	2.867 (5)	165
O4—H4A···O2	0.85	2.13	2.951 (5)	162
O4—H4B···O3	0.85	2.04	2.861 (6)	162

Symmetry code: (i) −x+1, −y, −z+1.