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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051403/ng2165sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051403/ng2165Isup2.hkl
Contains datablock I

CCDC reference: 633964

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](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)]·5H2OF(000) = 2208
Mr = 1091.14Dx = 1.478 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8131 reflections
a = 15.1335 (9) Åθ = 2.5–28.3°
b = 19.7216 (9) ŵ = 2.59 mm1
c = 16.7754 (9) ÅT = 100 K
β = 101.576 (2)°Cuboid, yellow
V = 4904.9 (5) Å30.25 × 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 scansRint = 0.039
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
θmax = 28.3°, θmin = 2.0°
Tmin = 0.541, Tmax = 0.613h = 2020
49525 measured reflectionsk = 2526
12210 independent reflectionsl = 2222
Refinement top
Refinement on F218 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.023 w = 1/[σ2(Fo2) + (0.0207P)2 + 1.3302P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.051(Δ/σ)max = 0.006
S = 1.03Δρmax = 0.80 e Å3
12210 reflectionsΔρmin = 0.62 e Å3
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
xyzUiso*/Ueq
Re10.470066 (5)0.329995 (4)0.736867 (5)0.01001 (3)
P20.44053 (4)0.30952 (3)0.10599 (3)0.01092 (11)
P10.55915 (4)0.06006 (3)0.32801 (3)0.01240 (11)
C30.49860 (14)0.22564 (11)0.73617 (12)0.0126 (4)
C550.34830 (19)0.29128 (11)0.31744 (15)0.0260 (6)
H550.37120.28470.37260.031*
C360.53514 (16)0.16125 (12)0.43556 (15)0.0221 (5)
H360.48720.13510.44510.027*
C160.63164 (15)0.00203 (12)0.47777 (13)0.0178 (5)
H160.62520.04440.50030.021*
C210.60426 (15)0.05656 (10)0.23692 (13)0.0133 (4)
C150.66623 (15)0.05210 (13)0.52705 (13)0.0218 (5)
H150.6840.04570.58290.026*
C430.30385 (15)0.01368 (11)0.26613 (13)0.0184 (5)
H430.27580.05590.26010.022*
C140.67457 (15)0.11527 (12)0.49415 (14)0.0209 (5)
H140.69760.15120.52790.025*
C650.38329 (15)0.50661 (11)0.05640 (14)0.0193 (5)
H650.37530.54510.08610.023*
C720.45564 (14)0.22768 (11)0.02525 (13)0.0142 (4)
H720.49650.25980.03640.017*
C220.54794 (16)0.06414 (11)0.16073 (13)0.0172 (5)
H220.48610.06940.15640.021*
C310.58662 (15)0.13924 (11)0.37982 (13)0.0150 (4)
C410.43877 (14)0.05306 (10)0.30038 (12)0.0128 (4)
C750.33625 (16)0.12991 (11)0.01001 (14)0.0193 (5)
H750.29730.09670.0220.023*
C820.59355 (15)0.36451 (11)0.20166 (13)0.0172 (5)
H820.55760.40180.20690.021*
C240.67712 (17)0.05668 (11)0.09779 (14)0.0206 (5)
H240.70160.05730.05120.025*
C260.69694 (15)0.04810 (11)0.24328 (14)0.0181 (5)
H260.73430.04220.2940.022*
C610.41196 (14)0.38690 (10)0.05005 (13)0.0128 (4)
C740.37468 (16)0.12340 (11)0.05769 (14)0.0197 (5)
H740.36030.08620.09180.024*
C320.65950 (16)0.17783 (11)0.36705 (13)0.0187 (5)
H320.69430.16330.33060.022*
C120.61620 (15)0.07120 (11)0.36045 (14)0.0182 (5)
H120.60090.07740.30440.022*
C460.38687 (15)0.11145 (11)0.28209 (14)0.0180 (5)
H460.41490.15370.28660.022*
C710.41532 (14)0.23574 (10)0.04212 (12)0.0120 (4)
C230.58506 (17)0.06384 (11)0.09139 (14)0.0199 (5)
H230.54780.06850.04040.024*
C630.39045 (15)0.45435 (11)0.07166 (14)0.0189 (5)
H630.38770.4580.12740.023*
C760.35612 (15)0.18641 (10)0.06029 (13)0.0149 (4)
H760.33010.19120.10570.018*
C110.60661 (14)0.00793 (10)0.39393 (12)0.0130 (4)
C830.68278 (16)0.36334 (12)0.24065 (13)0.0196 (5)
H830.70690.40010.27240.024*
C560.40724 (17)0.29598 (11)0.26351 (13)0.0185 (5)
H560.46920.29210.28220.022*
C660.39985 (15)0.44500 (11)0.09526 (13)0.0161 (4)
H660.4030.44190.15110.019*
C250.73305 (16)0.04862 (11)0.17345 (14)0.0204 (5)
H250.79490.04350.17750.024*
C860.61182 (15)0.25334 (11)0.14673 (13)0.0153 (4)
H860.58780.21620.11560.018*
C810.55749 (14)0.30914 (11)0.15415 (12)0.0122 (4)
C640.37848 (15)0.51143 (12)0.02696 (14)0.0201 (5)
H640.36720.55310.05280.024*
C520.27867 (16)0.31334 (11)0.15391 (15)0.0194 (5)
H520.25530.32140.09910.023*
C840.73709 (16)0.30790 (12)0.23312 (13)0.0196 (5)
H840.79720.30750.25980.024*
C540.25645 (19)0.29631 (12)0.28967 (16)0.0281 (6)
H540.21770.29180.32590.034*
C330.67980 (17)0.23827 (12)0.40919 (14)0.0231 (5)
H330.7290.26390.40140.028*
C440.25233 (15)0.04450 (11)0.24888 (13)0.0168 (5)
H440.19010.04150.23180.02*
C340.62755 (17)0.26057 (12)0.46250 (14)0.0235 (5)
H340.64070.30180.48920.028*
C730.43456 (15)0.17184 (10)0.07533 (13)0.0168 (4)
H730.46050.16670.12080.02*
C850.70121 (15)0.25335 (11)0.18564 (13)0.0185 (5)
H850.73760.21640.17990.022*
C620.40653 (14)0.39177 (11)0.03366 (13)0.0145 (4)
H620.41360.35330.06390.017*
C130.64880 (16)0.12537 (12)0.41110 (14)0.0207 (5)
H130.65320.16820.38920.025*
C420.39678 (15)0.00987 (10)0.29231 (13)0.0144 (4)
H420.43070.04920.30440.017*
C510.37190 (15)0.30655 (11)0.18135 (13)0.0146 (4)
C450.29437 (15)0.10739 (11)0.25727 (13)0.0191 (5)
H450.26030.14670.24620.023*
C350.55567 (17)0.22204 (12)0.47648 (15)0.0267 (6)
H350.52130.23690.51320.032*
C530.22153 (17)0.30808 (11)0.20793 (16)0.0247 (5)
H530.15960.31240.18960.03*
N30.51991 (13)0.16936 (9)0.74369 (12)0.0183 (4)
N50.38241 (13)0.32756 (9)0.78220 (11)0.0156 (4)
C20.39959 (15)0.32801 (10)0.61493 (13)0.0148 (4)
N20.36210 (14)0.32770 (10)0.54814 (12)0.0226 (4)
N10.48946 (14)0.49344 (10)0.72099 (11)0.0212 (4)
C10.48262 (14)0.43580 (11)0.72677 (12)0.0143 (4)
N40.63075 (14)0.32536 (9)0.89768 (12)0.0217 (4)
C40.57456 (15)0.32991 (10)0.84059 (13)0.0141 (4)
O10.59570 (11)0.33544 (8)0.66560 (9)0.0160 (3)
O60.67527 (11)0.20144 (8)0.98364 (10)0.0214 (4)
O20.61895 (12)0.42035 (8)0.54890 (10)0.0212 (4)
O40.31590 (12)0.44249 (8)0.43400 (11)0.0235 (4)
O30.50331 (12)0.58864 (9)0.59496 (11)0.0251 (4)
O50.62989 (12)0.08939 (8)0.88803 (11)0.0247 (4)
H6A0.7304 (8)0.1967 (11)1.0040 (15)0.029 (8)*
H6B0.6648 (15)0.2403 (7)0.9630 (15)0.030 (8)*
H5A0.637 (2)0.1236 (10)0.9193 (12)0.054 (10)*
H5B0.6041 (19)0.1022 (13)0.8405 (8)0.049 (10)*
H4A0.3286 (16)0.4130 (11)0.4717 (12)0.036 (8)*
H3A0.5560 (9)0.5798 (13)0.5894 (16)0.038 (9)*
H4B0.2614 (9)0.4366 (13)0.4098 (15)0.043 (9)*
H3B0.4896 (17)0.5664 (13)0.6336 (13)0.051 (10)*
H2A0.6408 (19)0.4598 (8)0.5539 (17)0.058 (11)*
H2B0.5782 (17)0.4176 (14)0.5065 (13)0.063 (11)*
H1A0.600 (2)0.3653 (9)0.6298 (13)0.043 (9)*
H1B0.6164 (19)0.2982 (7)0.6521 (15)0.042 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Re10.00901 (4)0.00980 (5)0.01063 (4)0.00031 (3)0.00055 (3)0.00040 (3)
P20.0105 (3)0.0106 (3)0.0122 (2)0.0000 (2)0.0035 (2)0.0014 (2)
P10.0114 (3)0.0113 (3)0.0138 (3)0.0004 (2)0.0009 (2)0.0013 (2)
C30.0087 (10)0.0172 (12)0.0122 (10)0.0031 (8)0.0026 (8)0.0014 (8)
C550.0500 (18)0.0116 (12)0.0214 (12)0.0007 (11)0.0190 (12)0.0001 (9)
C360.0144 (11)0.0228 (13)0.0294 (13)0.0029 (9)0.0052 (10)0.0090 (10)
C160.0147 (11)0.0234 (13)0.0161 (11)0.0006 (9)0.0050 (9)0.0035 (9)
C210.0139 (11)0.0099 (10)0.0163 (10)0.0014 (8)0.0030 (8)0.0004 (8)
C150.0158 (12)0.0381 (15)0.0107 (10)0.0000 (10)0.0007 (9)0.0037 (10)
C430.0177 (11)0.0158 (11)0.0211 (11)0.0054 (9)0.0025 (9)0.0043 (9)
C140.0140 (11)0.0271 (13)0.0219 (12)0.0057 (10)0.0044 (9)0.0116 (10)
C650.0172 (11)0.0130 (11)0.0269 (12)0.0001 (9)0.0021 (10)0.0041 (9)
C720.0116 (10)0.0135 (11)0.0176 (11)0.0013 (8)0.0032 (9)0.0004 (8)
C220.0171 (12)0.0148 (11)0.0192 (11)0.0013 (9)0.0027 (9)0.0011 (9)
C310.0139 (11)0.0114 (11)0.0182 (11)0.0007 (8)0.0003 (9)0.0025 (8)
C410.0123 (10)0.0144 (11)0.0109 (10)0.0010 (8)0.0005 (8)0.0004 (8)
C750.0174 (12)0.0131 (11)0.0265 (12)0.0014 (9)0.0019 (10)0.0012 (9)
C820.0183 (12)0.0131 (11)0.0198 (11)0.0011 (9)0.0031 (9)0.0012 (9)
C240.0274 (13)0.0158 (12)0.0211 (12)0.0016 (10)0.0109 (10)0.0018 (9)
C260.0143 (11)0.0190 (12)0.0198 (11)0.0018 (9)0.0003 (9)0.0003 (9)
C610.0115 (10)0.0096 (10)0.0169 (10)0.0001 (8)0.0019 (8)0.0008 (8)
C740.0200 (12)0.0127 (11)0.0234 (12)0.0026 (9)0.0031 (10)0.0052 (9)
C320.0216 (12)0.0175 (12)0.0169 (11)0.0034 (9)0.0034 (9)0.0007 (9)
C120.0183 (12)0.0187 (12)0.0161 (11)0.0023 (9)0.0002 (9)0.0010 (9)
C460.0173 (12)0.0117 (11)0.0240 (12)0.0011 (9)0.0017 (9)0.0039 (9)
C710.0113 (10)0.0096 (10)0.0143 (10)0.0018 (8)0.0009 (8)0.0001 (8)
C230.0258 (13)0.0174 (12)0.0159 (11)0.0032 (10)0.0026 (10)0.0039 (9)
C630.0146 (11)0.0209 (12)0.0200 (11)0.0009 (9)0.0003 (9)0.0041 (9)
C760.0139 (11)0.0131 (11)0.0181 (11)0.0023 (8)0.0044 (9)0.0017 (8)
C110.0103 (10)0.0143 (11)0.0137 (10)0.0004 (8)0.0010 (8)0.0009 (8)
C830.0189 (12)0.0178 (12)0.0201 (11)0.0048 (9)0.0011 (9)0.0019 (9)
C560.0263 (13)0.0107 (11)0.0208 (11)0.0004 (9)0.0101 (10)0.0026 (9)
C660.0146 (11)0.0153 (11)0.0181 (11)0.0005 (9)0.0026 (9)0.0025 (9)
C250.0153 (12)0.0178 (12)0.0296 (13)0.0018 (9)0.0080 (10)0.0012 (10)
C860.0169 (11)0.0149 (11)0.0145 (10)0.0016 (9)0.0042 (9)0.0015 (8)
C810.0117 (10)0.0134 (10)0.0115 (10)0.0006 (8)0.0020 (8)0.0001 (8)
C640.0121 (11)0.0164 (12)0.0308 (13)0.0008 (9)0.0022 (9)0.0083 (10)
C520.0165 (12)0.0161 (12)0.0272 (12)0.0011 (9)0.0081 (10)0.0041 (9)
C840.0139 (11)0.0263 (13)0.0171 (11)0.0013 (9)0.0007 (9)0.0034 (9)
C540.0401 (16)0.0127 (12)0.0406 (15)0.0044 (11)0.0294 (13)0.0043 (10)
C330.0297 (14)0.0193 (12)0.0186 (11)0.0096 (10)0.0011 (10)0.0007 (9)
C440.0138 (11)0.0210 (12)0.0151 (10)0.0000 (9)0.0014 (9)0.0004 (9)
C340.0280 (14)0.0144 (12)0.0242 (12)0.0006 (10)0.0044 (10)0.0054 (9)
C730.0187 (11)0.0160 (11)0.0154 (10)0.0065 (9)0.0027 (9)0.0026 (8)
C850.0172 (12)0.0210 (12)0.0177 (11)0.0065 (9)0.0048 (9)0.0012 (9)
C620.0122 (11)0.0152 (11)0.0153 (10)0.0016 (8)0.0012 (8)0.0022 (8)
C130.0217 (12)0.0152 (12)0.0252 (12)0.0030 (9)0.0048 (10)0.0014 (9)
C420.0158 (11)0.0088 (10)0.0188 (11)0.0015 (8)0.0036 (9)0.0014 (8)
C510.0177 (11)0.0099 (10)0.0185 (11)0.0021 (8)0.0091 (9)0.0046 (8)
C450.0164 (12)0.0182 (12)0.0215 (12)0.0045 (9)0.0008 (9)0.0034 (9)
C350.0232 (13)0.0271 (14)0.0289 (13)0.0021 (11)0.0030 (11)0.0145 (11)
C530.0231 (13)0.0141 (12)0.0413 (15)0.0036 (10)0.0167 (12)0.0067 (10)
N30.0147 (10)0.0171 (11)0.0236 (10)0.0013 (8)0.0049 (8)0.0008 (8)
N50.0152 (9)0.0155 (10)0.0150 (9)0.0003 (7)0.0008 (7)0.0022 (7)
C20.0118 (10)0.0129 (11)0.0198 (11)0.0025 (8)0.0032 (9)0.0011 (8)
N20.0209 (11)0.0288 (12)0.0168 (10)0.0036 (9)0.0004 (8)0.0000 (8)
N10.0267 (11)0.0165 (11)0.0203 (10)0.0001 (8)0.0042 (8)0.0004 (8)
C10.0131 (11)0.0165 (12)0.0122 (10)0.0004 (8)0.0003 (8)0.0017 (8)
N40.0195 (10)0.0175 (10)0.0238 (10)0.0004 (8)0.0056 (8)0.0002 (8)
C40.0168 (11)0.0094 (10)0.0163 (10)0.0008 (8)0.0035 (9)0.0008 (8)
O10.0152 (8)0.0143 (8)0.0196 (8)0.0008 (7)0.0062 (6)0.0033 (7)
O60.0185 (9)0.0215 (10)0.0223 (9)0.0044 (7)0.0007 (7)0.0022 (7)
O20.0269 (10)0.0161 (9)0.0203 (9)0.0015 (7)0.0038 (8)0.0013 (7)
O40.0223 (10)0.0222 (10)0.0247 (9)0.0048 (7)0.0017 (8)0.0058 (7)
O30.0249 (10)0.0269 (10)0.0242 (9)0.0010 (8)0.0065 (8)0.0057 (7)
O50.0256 (10)0.0248 (10)0.0226 (9)0.0043 (8)0.0023 (8)0.0026 (8)
Geometric parameters (Å, º) top
Re1—N51.6570 (19)C32—C331.388 (3)
Re1—O12.4429 (15)C32—H320.93
Re1—C12.105 (2)C12—C111.388 (3)
Re1—C22.109 (2)C12—C131.392 (3)
Re1—C32.103 (2)C12—H120.93
Re1—C42.103 (2)C46—C451.380 (3)
P2—C511.791 (2)C46—H460.93
P2—C811.792 (2)C71—C761.397 (3)
P2—C611.798 (2)C23—H230.93
P2—C711.802 (2)C63—C641.384 (3)
P1—C411.793 (2)C63—C621.388 (3)
P1—C111.794 (2)C63—H630.93
P1—C311.795 (2)C76—H760.93
P1—C211.796 (2)C83—C841.389 (3)
C3—N31.156 (3)C83—H830.93
C55—C541.378 (4)C56—C511.390 (3)
C55—C561.395 (3)C56—H560.93
C55—H550.93C66—H660.93
C36—C351.385 (3)C25—H250.93
C36—C311.401 (3)C86—C851.379 (3)
C36—H360.93C86—C811.394 (3)
C16—C151.387 (3)C86—H860.93
C16—C111.395 (3)C64—H640.93
C16—H160.93C52—C531.376 (3)
C21—C221.395 (3)C52—C511.400 (3)
C21—C261.395 (3)C52—H520.93
C15—C141.379 (3)C84—C851.383 (3)
C15—H150.93C84—H840.93
C43—C441.385 (3)C54—C531.387 (4)
C43—C421.389 (3)C54—H540.93
C43—H430.93C33—C341.379 (3)
C14—C131.384 (3)C33—H330.93
C14—H140.93C44—C451.388 (3)
C65—C661.378 (3)C44—H440.93
C65—C641.389 (3)C34—C351.385 (3)
C65—H650.93C34—H340.93
C72—C731.383 (3)C73—H730.93
C72—C711.397 (3)C85—H850.93
C72—H720.93C62—H620.93
C22—C231.390 (3)C13—H130.93
C22—H220.93C42—H420.93
C31—C321.392 (3)C45—H450.93
C41—C421.389 (3)C35—H350.93
C41—C461.393 (3)C53—H530.93
C75—C741.382 (3)C2—N21.150 (3)
C75—C761.393 (3)N1—C11.147 (3)
C75—H750.93N4—C41.150 (3)
C82—C831.377 (3)O1—H1A0.85 (2)
C82—C811.397 (3)O1—H1B0.847 (19)
C82—H820.93O6—H6A0.841 (9)
C24—C231.383 (3)O6—H6B0.843 (9)
C24—C251.386 (3)O2—H2A0.843 (19)
C24—H240.93O2—H2B0.844 (10)
C26—C251.389 (3)O4—H4A0.85 (2)
C26—H260.93O4—H4B0.851 (9)
C61—C621.393 (3)O3—H3A0.840 (9)
C61—C661.406 (3)O3—H3B0.84 (2)
C74—C731.389 (3)O5—H5A0.85 (2)
C74—H740.93O5—H5B0.85 (2)
N5—Re1—C499.12 (8)C72—C71—P2119.89 (16)
N5—Re1—C399.11 (8)C76—C71—P2120.08 (16)
C1—Re1—O179.94 (7)C24—C23—C22120.4 (2)
C2—Re1—O179.51 (7)C24—C23—H23119.8
C3—Re1—O181.93 (7)C22—C23—H23119.8
C4—Re1—O182.83 (7)C64—C63—C62120.3 (2)
N5—Re1—O1177.87 (7)C64—C63—H63119.9
C1—Re1—C288.66 (8)C62—C63—H63119.9
C3—Re1—C292.34 (8)C75—C76—C71119.7 (2)
C4—Re1—C383.26 (8)C75—C76—H76120.2
N5—Re1—C199.15 (8)C71—C76—H76120.2
C3—Re1—C1161.34 (8)C12—C11—C16120.3 (2)
C4—Re1—C190.14 (8)C12—C11—P1118.95 (16)
N5—Re1—C298.57 (9)C16—C11—P1120.69 (16)
C4—Re1—C2162.23 (8)C82—C83—C84120.8 (2)
C51—P2—C81109.99 (10)C82—C83—H83119.6
C51—P2—C61106.46 (10)C84—C83—H83119.6
C81—P2—C61110.55 (10)C51—C56—C55118.9 (2)
C51—P2—C71108.05 (10)C51—C56—H56120.5
C81—P2—C71109.68 (10)C55—C56—H56120.5
C61—P2—C71112.02 (10)C65—C66—C61119.6 (2)
C41—P1—C11111.24 (10)C65—C66—H66120.2
C41—P1—C31108.47 (10)C61—C66—H66120.2
C11—P1—C31109.06 (10)C24—C25—C26120.1 (2)
C41—P1—C21108.49 (10)C24—C25—H25119.9
C11—P1—C21108.80 (10)C26—C25—H25119.9
C31—P1—C21110.78 (10)C85—C86—C81119.9 (2)
N3—C3—Re1172.85 (19)C85—C86—H86120.1
C54—C55—C56120.6 (2)C81—C86—H86120.1
C54—C55—H55119.7C86—C81—C82119.9 (2)
C56—C55—H55119.7C86—C81—P2120.66 (16)
C35—C36—C31120.0 (2)C82—C81—P2119.44 (16)
C35—C36—H36120C63—C64—C65120.2 (2)
C31—C36—H36120C63—C64—H64119.9
C15—C16—C11119.1 (2)C65—C64—H64119.9
C15—C16—H16120.5C53—C52—C51120.1 (2)
C11—C16—H16120.5C53—C52—H52120
C22—C21—C26120.2 (2)C51—C52—H52120
C22—C21—P1120.59 (17)C85—C84—C83119.6 (2)
C26—C21—P1119.17 (17)C85—C84—H84120.2
C14—C15—C16120.7 (2)C83—C84—H84120.2
C14—C15—H15119.6C55—C54—C53120.3 (2)
C16—C15—H15119.6C55—C54—H54119.8
C44—C43—C42120.9 (2)C53—C54—H54119.8
C44—C43—H43119.6C34—C33—C32120.5 (2)
C42—C43—H43119.6C34—C33—H33119.8
C15—C14—C13120.2 (2)C32—C33—H33119.8
C15—C14—H14119.9C43—C44—C45119.5 (2)
C13—C14—H14119.9C43—C44—H44120.3
C66—C65—C64120.3 (2)C45—C44—H44120.3
C66—C65—H65119.9C33—C34—C35120.5 (2)
C64—C65—H65119.9C33—C34—H34119.8
C73—C72—C71119.8 (2)C35—C34—H34119.8
C73—C72—H72120.1C72—C73—C74119.9 (2)
C71—C72—H72120.1C72—C73—H73120
C23—C22—C21119.4 (2)C74—C73—H73120
C23—C22—H22120.3C86—C85—C84120.5 (2)
C21—C22—H22120.3C86—C85—H85119.8
C32—C31—C36119.8 (2)C84—C85—H85119.8
C32—C31—P1121.00 (17)C63—C62—C61119.6 (2)
C36—C31—P1119.15 (17)C63—C62—H62120.2
C42—C41—C46119.4 (2)C61—C62—H62120.2
C42—C41—P1121.03 (16)C14—C13—C12119.8 (2)
C46—C41—P1119.48 (17)C14—C13—H13120.1
C74—C75—C76119.8 (2)C12—C13—H13120.1
C74—C75—H75120.1C41—C42—C43119.6 (2)
C76—C75—H75120.1C41—C42—H42120.2
C83—C82—C81119.4 (2)C43—C42—H42120.2
C83—C82—H82120.3C56—C51—C52120.1 (2)
C81—C82—H82120.3C56—C51—P2122.85 (18)
C23—C24—C25120.2 (2)C52—C51—P2116.98 (17)
C23—C24—H24119.9C46—C45—C44119.9 (2)
C25—C24—H24119.9C46—C45—H45120
C25—C26—C21119.6 (2)C44—C45—H45120
C25—C26—H26120.2C34—C35—C36119.8 (2)
C21—C26—H26120.2C34—C35—H35120.1
C62—C61—C66119.98 (19)C36—C35—H35120.1
C62—C61—P2122.94 (16)C52—C53—C54119.9 (2)
C66—C61—P2116.99 (16)C52—C53—H53120
C75—C74—C73120.8 (2)C54—C53—H53120
C75—C74—H74119.6N2—C2—Re1178.9 (2)
C73—C74—H74119.6N1—C1—Re1179.77 (19)
C33—C32—C31119.5 (2)N4—C4—Re1175.50 (18)
C33—C32—H32120.2Re1—O1—H1A123.7 (18)
C31—C32—H32120.2Re1—O1—H1B117.3 (17)
C11—C12—C13119.7 (2)H1A—O1—H1B108.9 (15)
C11—C12—H12120.1H6A—O6—H6B110.9 (15)
C13—C12—H12120.1H2A—O2—H2B110.5 (15)
C45—C46—C41120.7 (2)H4A—O4—H4B108.3 (15)
C45—C46—H46119.6H3A—O3—H3B111.3 (16)
C41—C46—H46119.6H5A—O5—H5B108.8 (15)
C72—C71—C76120.04 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O20.85 (2)1.80 (1)2.653 (2)172 (2)
O5—H5A···O60.85 (2)1.90 (1)2.736 (2)169 (3)
O5—H5B···N30.85 (1)2.28 (2)3.083 (3)158 (2)
O3—H3B···N10.84 (2)2.05 (1)2.866 (3)162 (2)
O4—H4A···N20.85 (2)2.11 (1)2.957 (3)170 (3)
O6—H6B···N40.84 (1)2.01 (1)2.849 (2)171 (2)
C34—H34···O20.932.593.482 (3)161
 

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