Tetra­phenyl­phospho­nium aqua­tetra­cyano­nitridorhenate(V) penta­hydrate

Mtshali, T.N.; Purcell, W.; Visser, H.G.

doi:10.1107/S1600536806051403

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Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate

T. N. Mtshali, W. Purcell and H. G. Visser

In the title complex, (C₂₄H₂₀P)₂[Re(CN)₄N(H₂O)]·5H₂O, the Re atom is coordinated by one nitride, one aqua and four cyanide ligands in a distorted octahedral geometry. The Re atom is 0.329 (3) Å from the plane formed by the C atoms of the cyanide ligands.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051403/ng2165sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051403/ng2165Isup2.hkl Contains datablock I

CCDC reference: 633964

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.023
wR factor = 0.051
Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1B    ...          ?

Alert level C
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .         90 Ang.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 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
   1 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 top

Data collection: APEXII (Bruker, 2004); 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).

Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate top

Crystal data top

(C₂₄H₂₀P)₂[Re(CN)₄N(H₂O)]·5H₂O	F(000) = 2208
M_r = 1091.14	D_x = 1.478 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 8131 reflections
a = 15.1335 (9) Å	θ = 2.5–28.3°
b = 19.7216 (9) Å	µ = 2.59 mm⁻¹
c = 16.7754 (9) Å	T = 100 K
β = 101.576 (2)°	Cuboid, yellow
V = 4904.9 (5) Å³	0.25 × 0.22 × 0.19 mm
Z = 4

Data collection top

Bruker X8 APEXII 4K KappaCCD diffractometer	10389 reflections with I > 2σ(I)
ω and φ scans	R_int = 0.039
Absorption correction: multi-scan (SADABS; Bruker, 2004)	θ_max = 28.3°, θ_min = 2.0°
T_min = 0.541, T_max = 0.613	h = −20→20
49525 measured reflections	k = −25→26
12210 independent reflections	l = −22→22

Refinement top

Refinement on F²	18 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.023	w = 1/[σ²(F_o²) + (0.0207P)² + 1.3302P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.051	(Δ/σ)_max = 0.006
S = 1.03	Δρ_max = 0.80 e Å⁻³
12210 reflections	Δρ_min = −0.62 e Å⁻³
643 parameters

Special details top

Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 3 s/frame. A total of 1865 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 (Å²) top

	x	y	z	U_iso*/U_eq
Re1	0.470066 (5)	0.329995 (4)	0.736867 (5)	0.01001 (3)
P2	0.44053 (4)	0.30952 (3)	0.10599 (3)	0.01092 (11)
P1	0.55915 (4)	0.06006 (3)	0.32801 (3)	0.01240 (11)
C3	0.49860 (14)	0.22564 (11)	0.73617 (12)	0.0126 (4)
C55	0.34830 (19)	0.29128 (11)	0.31744 (15)	0.0260 (6)
H55	0.3712	0.2847	0.3726	0.031*
C36	0.53514 (16)	0.16125 (12)	0.43556 (15)	0.0221 (5)
H36	0.4872	0.1351	0.4451	0.027*
C16	0.63164 (15)	0.00203 (12)	0.47777 (13)	0.0178 (5)
H16	0.6252	0.0444	0.5003	0.021*
C21	0.60426 (15)	0.05656 (10)	0.23692 (13)	0.0133 (4)
C15	0.66623 (15)	−0.05210 (13)	0.52705 (13)	0.0218 (5)
H15	0.684	−0.0457	0.5829	0.026*
C43	0.30385 (15)	−0.01368 (11)	0.26613 (13)	0.0184 (5)
H43	0.2758	−0.0559	0.2601	0.022*
C14	0.67457 (15)	−0.11527 (12)	0.49415 (14)	0.0209 (5)
H14	0.6976	−0.1512	0.5279	0.025*
C65	0.38329 (15)	0.50661 (11)	0.05640 (14)	0.0193 (5)
H65	0.3753	0.5451	0.0861	0.023*
C72	0.45564 (14)	0.22768 (11)	−0.02525 (13)	0.0142 (4)
H72	0.4965	0.2598	−0.0364	0.017*
C22	0.54794 (16)	0.06414 (11)	0.16073 (13)	0.0172 (5)
H22	0.4861	0.0694	0.1564	0.021*
C31	0.58662 (15)	0.13924 (11)	0.37982 (13)	0.0150 (4)
C41	0.43877 (14)	0.05306 (10)	0.30038 (12)	0.0128 (4)
C75	0.33625 (16)	0.12991 (11)	0.01001 (14)	0.0193 (5)
H75	0.2973	0.0967	0.022	0.023*
C82	0.59355 (15)	0.36451 (11)	0.20166 (13)	0.0172 (5)
H82	0.5576	0.4018	0.2069	0.021*
C24	0.67712 (17)	0.05668 (11)	0.09779 (14)	0.0206 (5)
H24	0.7016	0.0573	0.0512	0.025*
C26	0.69694 (15)	0.04810 (11)	0.24328 (14)	0.0181 (5)
H26	0.7343	0.0422	0.294	0.022*
C61	0.41196 (14)	0.38690 (10)	0.05005 (13)	0.0128 (4)
C74	0.37468 (16)	0.12340 (11)	−0.05769 (14)	0.0197 (5)
H74	0.3603	0.0862	−0.0918	0.024*
C32	0.65950 (16)	0.17783 (11)	0.36705 (13)	0.0187 (5)
H32	0.6943	0.1633	0.3306	0.022*
C12	0.61620 (15)	−0.07120 (11)	0.36045 (14)	0.0182 (5)
H12	0.6009	−0.0774	0.3044	0.022*
C46	0.38687 (15)	0.11145 (11)	0.28209 (14)	0.0180 (5)
H46	0.4149	0.1537	0.2866	0.022*
C71	0.41532 (14)	0.23574 (10)	0.04212 (12)	0.0120 (4)
C23	0.58506 (17)	0.06384 (11)	0.09139 (14)	0.0199 (5)
H23	0.5478	0.0685	0.0404	0.024*
C63	0.39045 (15)	0.45435 (11)	−0.07166 (14)	0.0189 (5)
H63	0.3877	0.458	−0.1274	0.023*
C76	0.35612 (15)	0.18641 (10)	0.06029 (13)	0.0149 (4)
H76	0.3301	0.1912	0.1057	0.018*
C11	0.60661 (14)	−0.00793 (10)	0.39393 (12)	0.0130 (4)
C83	0.68278 (16)	0.36334 (12)	0.24065 (13)	0.0196 (5)
H83	0.7069	0.4001	0.2724	0.024*
C56	0.40724 (17)	0.29598 (11)	0.26351 (13)	0.0185 (5)
H56	0.4692	0.2921	0.2822	0.022*
C66	0.39985 (15)	0.44500 (11)	0.09526 (13)	0.0161 (4)
H66	0.403	0.4419	0.1511	0.019*
C25	0.73305 (16)	0.04862 (11)	0.17345 (14)	0.0204 (5)
H25	0.7949	0.0435	0.1775	0.024*
C86	0.61182 (15)	0.25334 (11)	0.14673 (13)	0.0153 (4)
H86	0.5878	0.2162	0.1156	0.018*
C81	0.55749 (14)	0.30914 (11)	0.15415 (12)	0.0122 (4)
C64	0.37848 (15)	0.51143 (12)	−0.02696 (14)	0.0201 (5)
H64	0.3672	0.5531	−0.0528	0.024*
C52	0.27867 (16)	0.31334 (11)	0.15391 (15)	0.0194 (5)
H52	0.2553	0.3214	0.0991	0.023*
C84	0.73709 (16)	0.30790 (12)	0.23312 (13)	0.0196 (5)
H84	0.7972	0.3075	0.2598	0.024*
C54	0.25645 (19)	0.29631 (12)	0.28967 (16)	0.0281 (6)
H54	0.2177	0.2918	0.3259	0.034*
C33	0.67980 (17)	0.23827 (12)	0.40919 (14)	0.0231 (5)
H33	0.729	0.2639	0.4014	0.028*
C44	0.25233 (15)	0.04450 (11)	0.24888 (13)	0.0168 (5)
H44	0.1901	0.0415	0.2318	0.02*
C34	0.62755 (17)	0.26057 (12)	0.46250 (14)	0.0235 (5)
H34	0.6407	0.3018	0.4892	0.028*
C73	0.43456 (15)	0.17184 (10)	−0.07533 (13)	0.0168 (4)
H73	0.4605	0.1667	−0.1208	0.02*
C85	0.70121 (15)	0.25335 (11)	0.18564 (13)	0.0185 (5)
H85	0.7376	0.2164	0.1799	0.022*
C62	0.40653 (14)	0.39177 (11)	−0.03366 (13)	0.0145 (4)
H62	0.4136	0.3533	−0.0639	0.017*
C13	0.64880 (16)	−0.12537 (12)	0.41110 (14)	0.0207 (5)
H13	0.6532	−0.1682	0.3892	0.025*
C42	0.39678 (15)	−0.00987 (10)	0.29231 (13)	0.0144 (4)
H42	0.4307	−0.0492	0.3044	0.017*
C51	0.37190 (15)	0.30655 (11)	0.18135 (13)	0.0146 (4)
C45	0.29437 (15)	0.10739 (11)	0.25727 (13)	0.0191 (5)
H45	0.2603	0.1467	0.2462	0.023*
C35	0.55567 (17)	0.22204 (12)	0.47648 (15)	0.0267 (6)
H35	0.5213	0.2369	0.5132	0.032*
C53	0.22153 (17)	0.30808 (11)	0.20793 (16)	0.0247 (5)
H53	0.1596	0.3124	0.1896	0.03*
N3	0.51991 (13)	0.16936 (9)	0.74369 (12)	0.0183 (4)
N5	0.38241 (13)	0.32756 (9)	0.78220 (11)	0.0156 (4)
C2	0.39959 (15)	0.32801 (10)	0.61493 (13)	0.0148 (4)
N2	0.36210 (14)	0.32770 (10)	0.54814 (12)	0.0226 (4)
N1	0.48946 (14)	0.49344 (10)	0.72099 (11)	0.0212 (4)
C1	0.48262 (14)	0.43580 (11)	0.72677 (12)	0.0143 (4)
N4	0.63075 (14)	0.32536 (9)	0.89768 (12)	0.0217 (4)
C4	0.57456 (15)	0.32991 (10)	0.84059 (13)	0.0141 (4)
O1	0.59570 (11)	0.33544 (8)	0.66560 (9)	0.0160 (3)
O6	0.67527 (11)	0.20144 (8)	0.98364 (10)	0.0214 (4)
O2	0.61895 (12)	0.42035 (8)	0.54890 (10)	0.0212 (4)
O4	0.31590 (12)	0.44249 (8)	0.43400 (11)	0.0235 (4)
O3	0.50331 (12)	0.58864 (9)	0.59496 (11)	0.0251 (4)
O5	0.62989 (12)	0.08939 (8)	0.88803 (11)	0.0247 (4)
H6A	0.7304 (8)	0.1967 (11)	1.0040 (15)	0.029 (8)*
H6B	0.6648 (15)	0.2403 (7)	0.9630 (15)	0.030 (8)*
H5A	0.637 (2)	0.1236 (10)	0.9193 (12)	0.054 (10)*
H5B	0.6041 (19)	0.1022 (13)	0.8405 (8)	0.049 (10)*
H4A	0.3286 (16)	0.4130 (11)	0.4717 (12)	0.036 (8)*
H3A	0.5560 (9)	0.5798 (13)	0.5894 (16)	0.038 (9)*
H4B	0.2614 (9)	0.4366 (13)	0.4098 (15)	0.043 (9)*
H3B	0.4896 (17)	0.5664 (13)	0.6336 (13)	0.051 (10)*
H2A	0.6408 (19)	0.4598 (8)	0.5539 (17)	0.058 (11)*
H2B	0.5782 (17)	0.4176 (14)	0.5065 (13)	0.063 (11)*
H1A	0.600 (2)	0.3653 (9)	0.6298 (13)	0.043 (9)*
H1B	0.6164 (19)	0.2982 (7)	0.6521 (15)	0.042 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Re1	0.00901 (4)	0.00980 (5)	0.01063 (4)	−0.00031 (3)	0.00055 (3)	−0.00040 (3)
P2	0.0105 (3)	0.0106 (3)	0.0122 (2)	0.0000 (2)	0.0035 (2)	−0.0014 (2)
P1	0.0114 (3)	0.0113 (3)	0.0138 (3)	−0.0004 (2)	0.0009 (2)	−0.0013 (2)
C3	0.0087 (10)	0.0172 (12)	0.0122 (10)	−0.0031 (8)	0.0026 (8)	−0.0014 (8)
C55	0.0500 (18)	0.0116 (12)	0.0214 (12)	−0.0007 (11)	0.0190 (12)	0.0001 (9)
C36	0.0144 (11)	0.0228 (13)	0.0294 (13)	−0.0029 (9)	0.0052 (10)	−0.0090 (10)
C16	0.0147 (11)	0.0234 (13)	0.0161 (11)	0.0006 (9)	0.0050 (9)	−0.0035 (9)
C21	0.0139 (11)	0.0099 (10)	0.0163 (10)	−0.0014 (8)	0.0030 (8)	−0.0004 (8)
C15	0.0158 (12)	0.0381 (15)	0.0107 (10)	0.0000 (10)	0.0007 (9)	0.0037 (10)
C43	0.0177 (11)	0.0158 (11)	0.0211 (11)	−0.0054 (9)	0.0025 (9)	−0.0043 (9)
C14	0.0140 (11)	0.0271 (13)	0.0219 (12)	0.0057 (10)	0.0044 (9)	0.0116 (10)
C65	0.0172 (11)	0.0130 (11)	0.0269 (12)	−0.0001 (9)	0.0021 (10)	−0.0041 (9)
C72	0.0116 (10)	0.0135 (11)	0.0176 (11)	0.0013 (8)	0.0032 (9)	0.0004 (8)
C22	0.0171 (12)	0.0148 (11)	0.0192 (11)	0.0013 (9)	0.0027 (9)	0.0011 (9)
C31	0.0139 (11)	0.0114 (11)	0.0182 (11)	−0.0007 (8)	−0.0003 (9)	−0.0025 (8)
C41	0.0123 (10)	0.0144 (11)	0.0109 (10)	0.0010 (8)	0.0005 (8)	−0.0004 (8)
C75	0.0174 (12)	0.0131 (11)	0.0265 (12)	−0.0014 (9)	0.0019 (10)	0.0012 (9)
C82	0.0183 (12)	0.0131 (11)	0.0198 (11)	0.0011 (9)	0.0031 (9)	−0.0012 (9)
C24	0.0274 (13)	0.0158 (12)	0.0211 (12)	−0.0016 (10)	0.0109 (10)	0.0018 (9)
C26	0.0143 (11)	0.0190 (12)	0.0198 (11)	−0.0018 (9)	0.0003 (9)	−0.0003 (9)
C61	0.0115 (10)	0.0096 (10)	0.0169 (10)	−0.0001 (8)	0.0019 (8)	0.0008 (8)
C74	0.0200 (12)	0.0127 (11)	0.0234 (12)	0.0026 (9)	−0.0031 (10)	−0.0052 (9)
C32	0.0216 (12)	0.0175 (12)	0.0169 (11)	−0.0034 (9)	0.0034 (9)	−0.0007 (9)
C12	0.0183 (12)	0.0187 (12)	0.0161 (11)	0.0023 (9)	0.0002 (9)	−0.0010 (9)
C46	0.0173 (12)	0.0117 (11)	0.0240 (12)	−0.0011 (9)	0.0017 (9)	0.0039 (9)
C71	0.0113 (10)	0.0096 (10)	0.0143 (10)	0.0018 (8)	0.0009 (8)	0.0001 (8)
C23	0.0258 (13)	0.0174 (12)	0.0159 (11)	0.0032 (10)	0.0026 (10)	0.0039 (9)
C63	0.0146 (11)	0.0209 (12)	0.0200 (11)	0.0009 (9)	0.0003 (9)	0.0041 (9)
C76	0.0139 (11)	0.0131 (11)	0.0181 (11)	0.0023 (8)	0.0044 (9)	0.0017 (8)
C11	0.0103 (10)	0.0143 (11)	0.0137 (10)	0.0004 (8)	0.0010 (8)	0.0009 (8)
C83	0.0189 (12)	0.0178 (12)	0.0201 (11)	−0.0048 (9)	−0.0011 (9)	−0.0019 (9)
C56	0.0263 (13)	0.0107 (11)	0.0208 (11)	0.0004 (9)	0.0101 (10)	−0.0026 (9)
C66	0.0146 (11)	0.0153 (11)	0.0181 (11)	0.0005 (9)	0.0026 (9)	−0.0025 (9)
C25	0.0153 (12)	0.0178 (12)	0.0296 (13)	−0.0018 (9)	0.0080 (10)	−0.0012 (10)
C86	0.0169 (11)	0.0149 (11)	0.0145 (10)	−0.0016 (9)	0.0042 (9)	−0.0015 (8)
C81	0.0117 (10)	0.0134 (10)	0.0115 (10)	−0.0006 (8)	0.0020 (8)	0.0001 (8)
C64	0.0121 (11)	0.0164 (12)	0.0308 (13)	0.0008 (9)	0.0022 (9)	0.0083 (10)
C52	0.0165 (12)	0.0161 (12)	0.0272 (12)	−0.0011 (9)	0.0081 (10)	−0.0041 (9)
C84	0.0139 (11)	0.0263 (13)	0.0171 (11)	−0.0013 (9)	−0.0007 (9)	0.0034 (9)
C54	0.0401 (16)	0.0127 (12)	0.0406 (15)	−0.0044 (11)	0.0294 (13)	−0.0043 (10)
C33	0.0297 (14)	0.0193 (12)	0.0186 (11)	−0.0096 (10)	0.0011 (10)	0.0007 (9)
C44	0.0138 (11)	0.0210 (12)	0.0151 (10)	0.0000 (9)	0.0014 (9)	0.0004 (9)
C34	0.0280 (14)	0.0144 (12)	0.0242 (12)	−0.0006 (10)	−0.0044 (10)	−0.0054 (9)
C73	0.0187 (11)	0.0160 (11)	0.0154 (10)	0.0065 (9)	0.0027 (9)	−0.0026 (8)
C85	0.0172 (12)	0.0210 (12)	0.0177 (11)	0.0065 (9)	0.0048 (9)	0.0012 (9)
C62	0.0122 (11)	0.0152 (11)	0.0153 (10)	0.0016 (8)	0.0012 (8)	−0.0022 (8)
C13	0.0217 (12)	0.0152 (12)	0.0252 (12)	0.0030 (9)	0.0048 (10)	0.0014 (9)
C42	0.0158 (11)	0.0088 (10)	0.0188 (11)	0.0015 (8)	0.0036 (9)	−0.0014 (8)
C51	0.0177 (11)	0.0099 (10)	0.0185 (11)	−0.0021 (8)	0.0091 (9)	−0.0046 (8)
C45	0.0164 (12)	0.0182 (12)	0.0215 (12)	0.0045 (9)	0.0008 (9)	0.0034 (9)
C35	0.0232 (13)	0.0271 (14)	0.0289 (13)	0.0021 (11)	0.0030 (11)	−0.0145 (11)
C53	0.0231 (13)	0.0141 (12)	0.0413 (15)	−0.0036 (10)	0.0167 (12)	−0.0067 (10)
N3	0.0147 (10)	0.0171 (11)	0.0236 (10)	−0.0013 (8)	0.0049 (8)	−0.0008 (8)
N5	0.0152 (9)	0.0155 (10)	0.0150 (9)	0.0003 (7)	0.0008 (7)	−0.0022 (7)
C2	0.0118 (10)	0.0129 (11)	0.0198 (11)	−0.0025 (8)	0.0032 (9)	−0.0011 (8)
N2	0.0209 (11)	0.0288 (12)	0.0168 (10)	−0.0036 (9)	0.0004 (8)	0.0000 (8)
N1	0.0267 (11)	0.0165 (11)	0.0203 (10)	0.0001 (8)	0.0042 (8)	−0.0004 (8)
C1	0.0131 (11)	0.0165 (12)	0.0122 (10)	0.0004 (8)	−0.0003 (8)	−0.0017 (8)
N4	0.0195 (10)	0.0175 (10)	0.0238 (10)	0.0004 (8)	−0.0056 (8)	0.0002 (8)
C4	0.0168 (11)	0.0094 (10)	0.0163 (10)	−0.0008 (8)	0.0035 (9)	−0.0008 (8)
O1	0.0152 (8)	0.0143 (8)	0.0196 (8)	0.0008 (7)	0.0062 (6)	0.0033 (7)
O6	0.0185 (9)	0.0215 (10)	0.0223 (9)	0.0044 (7)	−0.0007 (7)	0.0022 (7)
O2	0.0269 (10)	0.0161 (9)	0.0203 (9)	−0.0015 (7)	0.0038 (8)	0.0013 (7)
O4	0.0223 (10)	0.0222 (10)	0.0247 (9)	−0.0048 (7)	0.0017 (8)	0.0058 (7)
O3	0.0249 (10)	0.0269 (10)	0.0242 (9)	−0.0010 (8)	0.0065 (8)	0.0057 (7)
O5	0.0256 (10)	0.0248 (10)	0.0226 (9)	0.0043 (8)	0.0023 (8)	−0.0026 (8)

Geometric parameters (Å, º) top

Re1—N5	1.6570 (19)	C32—C33	1.388 (3)
Re1—O1	2.4429 (15)	C32—H32	0.93
Re1—C1	2.105 (2)	C12—C11	1.388 (3)
Re1—C2	2.109 (2)	C12—C13	1.392 (3)
Re1—C3	2.103 (2)	C12—H12	0.93
Re1—C4	2.103 (2)	C46—C45	1.380 (3)
P2—C51	1.791 (2)	C46—H46	0.93
P2—C81	1.792 (2)	C71—C76	1.397 (3)
P2—C61	1.798 (2)	C23—H23	0.93
P2—C71	1.802 (2)	C63—C64	1.384 (3)
P1—C41	1.793 (2)	C63—C62	1.388 (3)
P1—C11	1.794 (2)	C63—H63	0.93
P1—C31	1.795 (2)	C76—H76	0.93
P1—C21	1.796 (2)	C83—C84	1.389 (3)
C3—N3	1.156 (3)	C83—H83	0.93
C55—C54	1.378 (4)	C56—C51	1.390 (3)
C55—C56	1.395 (3)	C56—H56	0.93
C55—H55	0.93	C66—H66	0.93
C36—C35	1.385 (3)	C25—H25	0.93
C36—C31	1.401 (3)	C86—C85	1.379 (3)
C36—H36	0.93	C86—C81	1.394 (3)
C16—C15	1.387 (3)	C86—H86	0.93
C16—C11	1.395 (3)	C64—H64	0.93
C16—H16	0.93	C52—C53	1.376 (3)
C21—C22	1.395 (3)	C52—C51	1.400 (3)
C21—C26	1.395 (3)	C52—H52	0.93
C15—C14	1.379 (3)	C84—C85	1.383 (3)
C15—H15	0.93	C84—H84	0.93
C43—C44	1.385 (3)	C54—C53	1.387 (4)
C43—C42	1.389 (3)	C54—H54	0.93
C43—H43	0.93	C33—C34	1.379 (3)
C14—C13	1.384 (3)	C33—H33	0.93
C14—H14	0.93	C44—C45	1.388 (3)
C65—C66	1.378 (3)	C44—H44	0.93
C65—C64	1.389 (3)	C34—C35	1.385 (3)
C65—H65	0.93	C34—H34	0.93
C72—C73	1.383 (3)	C73—H73	0.93
C72—C71	1.397 (3)	C85—H85	0.93
C72—H72	0.93	C62—H62	0.93
C22—C23	1.390 (3)	C13—H13	0.93
C22—H22	0.93	C42—H42	0.93
C31—C32	1.392 (3)	C45—H45	0.93
C41—C42	1.389 (3)	C35—H35	0.93
C41—C46	1.393 (3)	C53—H53	0.93
C75—C74	1.382 (3)	C2—N2	1.150 (3)
C75—C76	1.393 (3)	N1—C1	1.147 (3)
C75—H75	0.93	N4—C4	1.150 (3)
C82—C83	1.377 (3)	O1—H1A	0.85 (2)
C82—C81	1.397 (3)	O1—H1B	0.847 (19)
C82—H82	0.93	O6—H6A	0.841 (9)
C24—C23	1.383 (3)	O6—H6B	0.843 (9)
C24—C25	1.386 (3)	O2—H2A	0.843 (19)
C24—H24	0.93	O2—H2B	0.844 (10)
C26—C25	1.389 (3)	O4—H4A	0.85 (2)
C26—H26	0.93	O4—H4B	0.851 (9)
C61—C62	1.393 (3)	O3—H3A	0.840 (9)
C61—C66	1.406 (3)	O3—H3B	0.84 (2)
C74—C73	1.389 (3)	O5—H5A	0.85 (2)
C74—H74	0.93	O5—H5B	0.85 (2)

N5—Re1—C4	99.12 (8)	C72—C71—P2	119.89 (16)
N5—Re1—C3	99.11 (8)	C76—C71—P2	120.08 (16)
C1—Re1—O1	79.94 (7)	C24—C23—C22	120.4 (2)
C2—Re1—O1	79.51 (7)	C24—C23—H23	119.8
C3—Re1—O1	81.93 (7)	C22—C23—H23	119.8
C4—Re1—O1	82.83 (7)	C64—C63—C62	120.3 (2)
N5—Re1—O1	177.87 (7)	C64—C63—H63	119.9
C1—Re1—C2	88.66 (8)	C62—C63—H63	119.9
C3—Re1—C2	92.34 (8)	C75—C76—C71	119.7 (2)
C4—Re1—C3	83.26 (8)	C75—C76—H76	120.2
N5—Re1—C1	99.15 (8)	C71—C76—H76	120.2
C3—Re1—C1	161.34 (8)	C12—C11—C16	120.3 (2)
C4—Re1—C1	90.14 (8)	C12—C11—P1	118.95 (16)
N5—Re1—C2	98.57 (9)	C16—C11—P1	120.69 (16)
C4—Re1—C2	162.23 (8)	C82—C83—C84	120.8 (2)
C51—P2—C81	109.99 (10)	C82—C83—H83	119.6
C51—P2—C61	106.46 (10)	C84—C83—H83	119.6
C81—P2—C61	110.55 (10)	C51—C56—C55	118.9 (2)
C51—P2—C71	108.05 (10)	C51—C56—H56	120.5
C81—P2—C71	109.68 (10)	C55—C56—H56	120.5
C61—P2—C71	112.02 (10)	C65—C66—C61	119.6 (2)
C41—P1—C11	111.24 (10)	C65—C66—H66	120.2
C41—P1—C31	108.47 (10)	C61—C66—H66	120.2
C11—P1—C31	109.06 (10)	C24—C25—C26	120.1 (2)
C41—P1—C21	108.49 (10)	C24—C25—H25	119.9
C11—P1—C21	108.80 (10)	C26—C25—H25	119.9
C31—P1—C21	110.78 (10)	C85—C86—C81	119.9 (2)
N3—C3—Re1	172.85 (19)	C85—C86—H86	120.1
C54—C55—C56	120.6 (2)	C81—C86—H86	120.1
C54—C55—H55	119.7	C86—C81—C82	119.9 (2)
C56—C55—H55	119.7	C86—C81—P2	120.66 (16)
C35—C36—C31	120.0 (2)	C82—C81—P2	119.44 (16)
C35—C36—H36	120	C63—C64—C65	120.2 (2)
C31—C36—H36	120	C63—C64—H64	119.9
C15—C16—C11	119.1 (2)	C65—C64—H64	119.9
C15—C16—H16	120.5	C53—C52—C51	120.1 (2)
C11—C16—H16	120.5	C53—C52—H52	120
C22—C21—C26	120.2 (2)	C51—C52—H52	120
C22—C21—P1	120.59 (17)	C85—C84—C83	119.6 (2)
C26—C21—P1	119.17 (17)	C85—C84—H84	120.2
C14—C15—C16	120.7 (2)	C83—C84—H84	120.2
C14—C15—H15	119.6	C55—C54—C53	120.3 (2)
C16—C15—H15	119.6	C55—C54—H54	119.8
C44—C43—C42	120.9 (2)	C53—C54—H54	119.8
C44—C43—H43	119.6	C34—C33—C32	120.5 (2)
C42—C43—H43	119.6	C34—C33—H33	119.8
C15—C14—C13	120.2 (2)	C32—C33—H33	119.8
C15—C14—H14	119.9	C43—C44—C45	119.5 (2)
C13—C14—H14	119.9	C43—C44—H44	120.3
C66—C65—C64	120.3 (2)	C45—C44—H44	120.3
C66—C65—H65	119.9	C33—C34—C35	120.5 (2)
C64—C65—H65	119.9	C33—C34—H34	119.8
C73—C72—C71	119.8 (2)	C35—C34—H34	119.8
C73—C72—H72	120.1	C72—C73—C74	119.9 (2)
C71—C72—H72	120.1	C72—C73—H73	120
C23—C22—C21	119.4 (2)	C74—C73—H73	120
C23—C22—H22	120.3	C86—C85—C84	120.5 (2)
C21—C22—H22	120.3	C86—C85—H85	119.8
C32—C31—C36	119.8 (2)	C84—C85—H85	119.8
C32—C31—P1	121.00 (17)	C63—C62—C61	119.6 (2)
C36—C31—P1	119.15 (17)	C63—C62—H62	120.2
C42—C41—C46	119.4 (2)	C61—C62—H62	120.2
C42—C41—P1	121.03 (16)	C14—C13—C12	119.8 (2)
C46—C41—P1	119.48 (17)	C14—C13—H13	120.1
C74—C75—C76	119.8 (2)	C12—C13—H13	120.1
C74—C75—H75	120.1	C41—C42—C43	119.6 (2)
C76—C75—H75	120.1	C41—C42—H42	120.2
C83—C82—C81	119.4 (2)	C43—C42—H42	120.2
C83—C82—H82	120.3	C56—C51—C52	120.1 (2)
C81—C82—H82	120.3	C56—C51—P2	122.85 (18)
C23—C24—C25	120.2 (2)	C52—C51—P2	116.98 (17)
C23—C24—H24	119.9	C46—C45—C44	119.9 (2)
C25—C24—H24	119.9	C46—C45—H45	120
C25—C26—C21	119.6 (2)	C44—C45—H45	120
C25—C26—H26	120.2	C34—C35—C36	119.8 (2)
C21—C26—H26	120.2	C34—C35—H35	120.1
C62—C61—C66	119.98 (19)	C36—C35—H35	120.1
C62—C61—P2	122.94 (16)	C52—C53—C54	119.9 (2)
C66—C61—P2	116.99 (16)	C52—C53—H53	120
C75—C74—C73	120.8 (2)	C54—C53—H53	120
C75—C74—H74	119.6	N2—C2—Re1	178.9 (2)
C73—C74—H74	119.6	N1—C1—Re1	179.77 (19)
C33—C32—C31	119.5 (2)	N4—C4—Re1	175.50 (18)
C33—C32—H32	120.2	Re1—O1—H1A	123.7 (18)
C31—C32—H32	120.2	Re1—O1—H1B	117.3 (17)
C11—C12—C13	119.7 (2)	H1A—O1—H1B	108.9 (15)
C11—C12—H12	120.1	H6A—O6—H6B	110.9 (15)
C13—C12—H12	120.1	H2A—O2—H2B	110.5 (15)
C45—C46—C41	120.7 (2)	H4A—O4—H4B	108.3 (15)
C45—C46—H46	119.6	H3A—O3—H3B	111.3 (16)
C41—C46—H46	119.6	H5A—O5—H5B	108.8 (15)
C72—C71—C76	120.04 (19)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O2	0.85 (2)	1.80 (1)	2.653 (2)	172 (2)
O5—H5A···O6	0.85 (2)	1.90 (1)	2.736 (2)	169 (3)
O5—H5B···N3	0.85 (1)	2.28 (2)	3.083 (3)	158 (2)
O3—H3B···N1	0.84 (2)	2.05 (1)	2.866 (3)	162 (2)
O4—H4A···N2	0.85 (2)	2.11 (1)	2.957 (3)	170 (3)
O6—H6B···N4	0.84 (1)	2.01 (1)	2.849 (2)	171 (2)
C34—H34···O2	0.93	2.59	3.482 (3)	161

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