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The structure of N,N,N-tris­(di­phenyl­phospho­rylmeth­yl)amine, C39H36NO3P3, at 103 K has monoclinic (P21/c) symmetry. Two molecules, each with pseudo-threefold rotation symmetry, crystallize in the asymmetric unit of the monoclinic unit cell. The compound acts as ligand for the stabilization of metal ions with flexible coordination enabling three- or fourfold coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314617014791/vm4029sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314617014791/vm4029Isup2.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2414314617014791/vm4029Isup3.cml
Supplementary material

CCDC reference: 1579667

Key indicators

  • Single-crystal X-ray study
  • T = 103 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.045
  • wR factor = 0.109
  • Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 4.2 Ratio PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C77 Check PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 Report
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 5.49 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 676 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 3 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: XPMA (Zsolnai, 1996) and ORTEP-3 (Farrugia, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).

N,N,N-Tris(diphenylphosphorylmethyl)amine top
Crystal data top
C39H36NO3P3F(000) = 2768
Mr = 659.60Dx = 1.292 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 10.9219 (10) ÅCell parameters from 9834 reflections
b = 25.078 (2) Åθ = 2.3–27.7°
c = 24.870 (2) ŵ = 0.22 mm1
β = 95.515 (1)°T = 103 K
V = 6780.3 (10) Å3Plates, colourless
Z = 80.10 × 0.07 × 0.05 mm
Data collection top
Bruker APEXII Quazar
diffractometer
16105 independent reflections
Radiation source: fine-focus sealed tube11728 reflections with I > 2σ(I)
Detector resolution: 66 pixels mm-1Rint = 0.061
combined ω– and phi–scanθmax = 28.3°, θmin = 1.2°
Absorption correction: multi-scan
(sadabs)
h = 1414
Tmin = 0.953, Tmax = 0.99k = 3332
122037 measured reflectionsl = 3332
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.045Only H-atom displacement parameters refined
wR(F2) = 0.109 w = 1/[σ2(Fo2) + (0.0396P)2 + 5.4914P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
16105 reflectionsΔρmax = 0.45 e Å3
843 parametersΔρmin = 0.40 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P10.79011 (5)0.62151 (2)0.12042 (2)0.01831 (11)
P20.63329 (5)0.62870 (2)0.05351 (2)0.02301 (12)
P30.55451 (5)0.76785 (2)0.07543 (2)0.01861 (11)
P40.36014 (5)0.88739 (2)0.12751 (2)0.01853 (11)
P50.10685 (5)0.86584 (2)0.04030 (2)0.01839 (11)
P60.10461 (5)0.73715 (2)0.09964 (2)0.02016 (11)
O10.80469 (13)0.66437 (6)0.16077 (5)0.0241 (3)
O20.70905 (15)0.57987 (6)0.04848 (6)0.0312 (4)
O30.49328 (13)0.77722 (6)0.02502 (5)0.0229 (3)
O40.39175 (13)0.84659 (6)0.17029 (5)0.0239 (3)
O50.17959 (13)0.91595 (6)0.04209 (5)0.0246 (3)
O60.02638 (14)0.71782 (6)0.05104 (5)0.0260 (3)
N10.68834 (15)0.68040 (6)0.03998 (6)0.0171 (3)
N20.21699 (15)0.82391 (6)0.05487 (6)0.0171 (3)
C10.78999 (18)0.64463 (8)0.05105 (7)0.0194 (4)
H1A0.7877690.6130500.0272800.026 (2)*
H1B0.8685700.6634030.0409090.026 (2)*
C20.68655 (19)0.68687 (8)0.01902 (7)0.0197 (4)
H2A0.6328040.7174420.0258160.026 (2)*
H2B0.7707380.6957090.0348580.026 (2)*
C30.70148 (18)0.73311 (8)0.06518 (7)0.0184 (4)
H3A0.7353060.7284870.1004200.026 (2)*
H3B0.7603330.7549780.0418000.026 (2)*
C40.91934 (18)0.57623 (8)0.11559 (8)0.0211 (4)
C51.01796 (19)0.58845 (9)0.14473 (8)0.0251 (5)
H51.0152730.6195440.1666280.033 (3)*
C61.1202 (2)0.55553 (10)0.14201 (9)0.0312 (5)
H61.1876780.5642350.1618060.033 (3)*
C71.1242 (2)0.50998 (9)0.11049 (9)0.0311 (5)
H71.1940050.4872450.1090670.033 (3)*
C81.0270 (2)0.49743 (9)0.08104 (10)0.0321 (5)
H81.0303930.4662570.0592450.033 (3)*
C90.9242 (2)0.53038 (9)0.08331 (9)0.0283 (5)
H90.8575450.5218130.0630050.033 (3)*
C100.65566 (18)0.58094 (8)0.13825 (8)0.0199 (4)
C110.6439 (2)0.55947 (9)0.19059 (8)0.0258 (5)
H110.7056130.5661000.2141950.035 (3)*
C120.5426 (2)0.52867 (9)0.20789 (9)0.0283 (5)
H120.5350000.5142310.2433690.035 (3)*
C130.4526 (2)0.51881 (9)0.17379 (9)0.0290 (5)
H130.3837960.4971610.1855330.035 (3)*
C140.4630 (2)0.54062 (10)0.12242 (9)0.0348 (6)
H140.4005140.5342970.0991380.035 (3)*
C150.5643 (2)0.57171 (10)0.10467 (8)0.0301 (5)
H150.5705940.5866310.0693960.035 (3)*
C160.4747 (2)0.61749 (9)0.02914 (8)0.0241 (4)
C170.3925 (2)0.65785 (9)0.01293 (9)0.0283 (5)
H170.4195290.6938690.0134790.041 (3)*
C180.2703 (2)0.64576 (10)0.00418 (9)0.0336 (5)
H180.2137090.6735880.0143080.041 (3)*
C190.2315 (2)0.59315 (10)0.00640 (9)0.0364 (6)
H190.1481330.5850130.0179150.041 (3)*
C200.3136 (2)0.55230 (10)0.00808 (9)0.0364 (6)
H200.2872730.5162190.0053900.041 (3)*
C210.4344 (2)0.56429 (9)0.02652 (9)0.0313 (5)
H210.4901860.5363780.0374160.041 (3)*
C220.6376 (2)0.65232 (9)0.12251 (8)0.0283 (5)
C230.5647 (2)0.69389 (11)0.13777 (9)0.0368 (6)
H230.5085420.7106890.1115170.055 (4)*
C240.5729 (2)0.71128 (12)0.19125 (10)0.0438 (7)
H240.5228290.7398030.2015110.055 (4)*
C250.6549 (3)0.68649 (12)0.22928 (9)0.0485 (8)
H250.6607560.6980530.2658100.055 (4)*
C260.7274 (3)0.64563 (11)0.21475 (10)0.0475 (7)
H260.7827040.6288050.2412990.055 (4)*
C270.7208 (3)0.62830 (10)0.16103 (9)0.0395 (6)
H270.7727650.6003770.1509420.055 (4)*
C280.46179 (19)0.72860 (8)0.12457 (8)0.0211 (4)
C290.3384 (2)0.72150 (9)0.11850 (9)0.0319 (5)
H290.3045920.7356140.0877180.040 (3)*
C300.2635 (2)0.69362 (11)0.15750 (11)0.0404 (6)
H300.1786190.6888000.1534470.040 (3)*
C310.3138 (2)0.67300 (10)0.20219 (9)0.0360 (6)
H310.2630190.6540550.2288610.040 (3)*
C320.4365 (2)0.67979 (9)0.20817 (8)0.0315 (5)
H320.4702000.6651760.2387510.040 (3)*
C330.5112 (2)0.70773 (9)0.16998 (8)0.0258 (5)
H330.5957890.7127510.1745430.040 (3)*
C340.58512 (19)0.82821 (8)0.11178 (7)0.0210 (4)
C350.4843 (2)0.85512 (9)0.13775 (9)0.0309 (5)
H350.4036380.8414530.1359930.039 (3)*
C360.5013 (2)0.90163 (9)0.16603 (10)0.0353 (6)
H360.4321980.9196750.1836360.039 (3)*
C370.6176 (2)0.92196 (9)0.16885 (9)0.0335 (6)
H370.6285480.9538300.1884830.039 (3)*
C380.7184 (2)0.89605 (9)0.14316 (8)0.0326 (5)
H380.7986530.9101830.1448820.039 (3)*
C390.7021 (2)0.84904 (9)0.11468 (8)0.0274 (5)
H390.7715540.8311680.0971510.039 (3)*
C400.32483 (18)0.85967 (8)0.06036 (7)0.0189 (4)
H40A0.3101700.8893940.0343400.025 (2)*
H40B0.3974260.8396290.0504180.025 (2)*
C410.18464 (18)0.81164 (8)0.00284 (7)0.0181 (4)
H41A0.1309350.7797610.0057170.025 (2)*
H41B0.2607510.8027810.0195790.025 (2)*
C420.24160 (18)0.77409 (8)0.08536 (7)0.0193 (4)
H42A0.2897770.7827090.1200310.025 (2)*
H42B0.2930730.7507400.0646380.025 (2)*
C430.48673 (18)0.93204 (8)0.11987 (7)0.0195 (4)
C440.59703 (19)0.92280 (9)0.15184 (8)0.0258 (5)
H440.6036010.8937740.1764880.035 (3)*
C450.6969 (2)0.95618 (10)0.14745 (8)0.0300 (5)
H450.7719010.9499740.1691950.035 (3)*
C460.6877 (2)0.99845 (9)0.11155 (9)0.0285 (5)
H460.7564331.0211280.1086230.035 (3)*
C470.5783 (2)1.00775 (9)0.07983 (8)0.0271 (5)
H470.5721561.0368110.0552090.035 (3)*
C480.47797 (19)0.97482 (8)0.08394 (8)0.0240 (4)
H480.4030500.9813790.0622600.035 (3)*
C490.23395 (18)0.92915 (8)0.14350 (8)0.0195 (4)
C500.2382 (2)0.94835 (9)0.19651 (8)0.0247 (5)
H500.3059170.9394530.2217830.035 (3)*
C510.1448 (2)0.98013 (9)0.21241 (8)0.0295 (5)
H510.1497710.9938690.2481530.035 (3)*
C520.0439 (2)0.99198 (9)0.17623 (9)0.0291 (5)
H520.0211731.0131890.1873830.035 (3)*
C530.0381 (2)0.97288 (9)0.12388 (9)0.0296 (5)
H530.0311250.9810430.0991290.035 (3)*
C540.13244 (19)0.94193 (9)0.10734 (8)0.0260 (5)
H540.1281110.9293160.0711910.035 (3)*
C550.03716 (18)0.87709 (8)0.01214 (7)0.0197 (4)
C560.0857 (2)0.92877 (9)0.01684 (8)0.0248 (5)
H560.0402490.9562370.0321520.028 (3)*
C570.1992 (2)0.94012 (9)0.00061 (8)0.0294 (5)
H570.2314780.9752730.0026450.028 (3)*
C580.2659 (2)0.90017 (9)0.02284 (8)0.0284 (5)
H580.3447890.9077470.0340030.028 (3)*
C590.2178 (2)0.84918 (9)0.02886 (8)0.0260 (5)
H590.2632770.8220980.0447620.028 (3)*
C600.10332 (19)0.83740 (8)0.01176 (7)0.0219 (4)
H600.0702630.8024750.0163230.028 (3)*
C610.06819 (18)0.83747 (8)0.10663 (7)0.0196 (4)
C620.0980 (2)0.86625 (9)0.15147 (8)0.0271 (5)
H620.1409420.8990940.1465980.034 (3)*
C630.0650 (2)0.84708 (10)0.20344 (9)0.0351 (6)
H630.0847680.8670370.2339050.034 (3)*
C640.0037 (2)0.79910 (10)0.21069 (8)0.0313 (5)
H640.0181710.7860770.2461890.034 (3)*
C650.0261 (2)0.76992 (9)0.16672 (8)0.0272 (5)
H650.0684750.7369630.1719220.034 (3)*
C660.00615 (19)0.78899 (9)0.11479 (8)0.0237 (4)
H660.0142040.7688500.0845480.034 (3)*
C670.01997 (19)0.77783 (8)0.14301 (7)0.0196 (4)
C680.0756 (2)0.81575 (9)0.17843 (8)0.0240 (4)
H680.1613900.8223140.1792340.038 (3)*
C690.0053 (2)0.84393 (9)0.21253 (8)0.0284 (5)
H690.0435580.8697830.2365110.038 (3)*
C700.1194 (2)0.83469 (9)0.21189 (8)0.0285 (5)
H700.1665620.8536790.2357350.038 (3)*
C710.1752 (2)0.79776 (10)0.17645 (9)0.0324 (5)
H710.2613150.7918240.1754720.038 (3)*
C720.1065 (2)0.76929 (9)0.14229 (8)0.0278 (5)
H720.1456660.7437750.1181930.038 (3)*
C730.1731 (2)0.68403 (8)0.14147 (8)0.0247 (5)
C740.2498 (2)0.69481 (10)0.18835 (10)0.0356 (6)
H740.2614820.7305900.2002810.076 (5)*
C750.3089 (2)0.65381 (11)0.21757 (11)0.0431 (6)
H750.3608250.6612600.2495500.076 (5)*
C760.2917 (3)0.60195 (12)0.19984 (11)0.0559 (8)
H760.3335420.5737190.2193390.076 (5)*
C770.2156 (4)0.59091 (12)0.15480 (12)0.0760 (12)
H770.2029070.5549570.1435850.076 (5)*
C780.1562 (3)0.63188 (10)0.12494 (10)0.0547 (9)
H780.1040300.6239000.0931730.076 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0175 (3)0.0196 (3)0.0183 (2)0.0006 (2)0.00430 (19)0.00088 (19)
P20.0280 (3)0.0239 (3)0.0174 (2)0.0019 (2)0.0036 (2)0.0001 (2)
P30.0182 (3)0.0195 (3)0.0180 (2)0.0006 (2)0.00107 (19)0.00319 (19)
P40.0155 (2)0.0242 (3)0.0155 (2)0.0027 (2)0.00039 (18)0.00124 (19)
P50.0182 (3)0.0198 (3)0.0168 (2)0.0024 (2)0.00013 (19)0.00007 (19)
P60.0229 (3)0.0189 (3)0.0187 (2)0.0019 (2)0.00194 (19)0.00013 (19)
O10.0273 (8)0.0235 (8)0.0221 (7)0.0012 (6)0.0060 (6)0.0025 (6)
O20.0385 (10)0.0269 (9)0.0285 (8)0.0035 (7)0.0053 (7)0.0053 (6)
O30.0225 (8)0.0254 (8)0.0215 (7)0.0004 (6)0.0048 (6)0.0044 (6)
O40.0224 (8)0.0291 (8)0.0195 (7)0.0030 (6)0.0015 (6)0.0045 (6)
O50.0245 (8)0.0237 (8)0.0248 (7)0.0065 (6)0.0009 (6)0.0013 (6)
O60.0300 (8)0.0248 (8)0.0225 (7)0.0066 (7)0.0002 (6)0.0036 (6)
N10.0168 (8)0.0192 (9)0.0156 (7)0.0009 (7)0.0035 (6)0.0024 (6)
N20.0168 (8)0.0188 (9)0.0154 (7)0.0015 (7)0.0006 (6)0.0011 (6)
C10.0172 (10)0.0211 (11)0.0199 (9)0.0000 (8)0.0014 (7)0.0025 (7)
C20.0218 (10)0.0213 (11)0.0159 (9)0.0022 (8)0.0014 (7)0.0028 (7)
C30.0195 (10)0.0180 (10)0.0178 (9)0.0020 (8)0.0022 (7)0.0016 (7)
C40.0178 (10)0.0231 (11)0.0225 (9)0.0016 (8)0.0017 (8)0.0048 (8)
C50.0238 (11)0.0310 (12)0.0209 (9)0.0005 (9)0.0043 (8)0.0022 (8)
C60.0202 (11)0.0451 (15)0.0293 (11)0.0014 (10)0.0070 (9)0.0067 (10)
C70.0228 (12)0.0323 (13)0.0374 (12)0.0075 (10)0.0018 (9)0.0119 (10)
C80.0294 (13)0.0235 (12)0.0421 (13)0.0027 (10)0.0041 (10)0.0023 (10)
C90.0212 (11)0.0266 (12)0.0378 (12)0.0025 (9)0.0061 (9)0.0019 (9)
C100.0184 (10)0.0193 (10)0.0218 (9)0.0026 (8)0.0007 (8)0.0004 (8)
C110.0244 (11)0.0290 (12)0.0247 (10)0.0001 (9)0.0052 (8)0.0036 (8)
C120.0272 (12)0.0284 (12)0.0284 (11)0.0019 (10)0.0019 (9)0.0061 (9)
C130.0206 (11)0.0298 (13)0.0348 (11)0.0039 (9)0.0066 (9)0.0013 (9)
C140.0234 (12)0.0531 (16)0.0280 (11)0.0104 (11)0.0035 (9)0.0023 (10)
C150.0259 (12)0.0447 (14)0.0199 (10)0.0071 (10)0.0028 (8)0.0028 (9)
C160.0286 (12)0.0272 (12)0.0180 (9)0.0051 (9)0.0093 (8)0.0046 (8)
C170.0289 (12)0.0259 (12)0.0313 (11)0.0054 (10)0.0083 (9)0.0084 (9)
C180.0273 (13)0.0355 (14)0.0395 (13)0.0061 (10)0.0108 (10)0.0101 (10)
C190.0295 (13)0.0449 (16)0.0365 (12)0.0140 (11)0.0124 (10)0.0120 (11)
C200.0432 (15)0.0324 (14)0.0364 (12)0.0189 (12)0.0183 (11)0.0091 (10)
C210.0404 (14)0.0274 (13)0.0279 (11)0.0077 (11)0.0121 (10)0.0006 (9)
C220.0354 (13)0.0314 (13)0.0186 (9)0.0094 (10)0.0047 (9)0.0002 (8)
C230.0328 (13)0.0521 (16)0.0259 (11)0.0039 (12)0.0040 (9)0.0096 (11)
C240.0404 (15)0.0606 (18)0.0323 (12)0.0130 (13)0.0127 (11)0.0173 (12)
C250.066 (2)0.0595 (19)0.0205 (11)0.0260 (16)0.0075 (12)0.0062 (11)
C260.069 (2)0.0476 (17)0.0244 (11)0.0149 (15)0.0053 (12)0.0054 (11)
C270.0555 (17)0.0350 (14)0.0269 (11)0.0068 (12)0.0019 (11)0.0044 (10)
C280.0214 (10)0.0193 (11)0.0219 (9)0.0004 (8)0.0014 (8)0.0018 (8)
C290.0261 (12)0.0335 (13)0.0359 (12)0.0011 (10)0.0022 (9)0.0101 (10)
C300.0222 (12)0.0453 (16)0.0521 (15)0.0059 (11)0.0043 (11)0.0124 (12)
C310.0386 (14)0.0305 (13)0.0352 (12)0.0013 (11)0.0155 (10)0.0088 (10)
C320.0416 (14)0.0292 (13)0.0217 (10)0.0060 (11)0.0070 (9)0.0048 (9)
C330.0271 (12)0.0296 (12)0.0199 (9)0.0029 (9)0.0015 (8)0.0025 (8)
C340.0256 (11)0.0190 (10)0.0182 (9)0.0025 (8)0.0016 (8)0.0051 (7)
C350.0271 (12)0.0268 (12)0.0387 (12)0.0041 (10)0.0028 (10)0.0001 (10)
C360.0423 (15)0.0238 (12)0.0390 (13)0.0112 (11)0.0005 (11)0.0012 (10)
C370.0548 (16)0.0200 (12)0.0255 (11)0.0012 (11)0.0035 (10)0.0010 (9)
C380.0409 (14)0.0311 (13)0.0250 (10)0.0116 (11)0.0008 (10)0.0000 (9)
C390.0308 (12)0.0292 (12)0.0211 (9)0.0048 (10)0.0027 (8)0.0015 (8)
C400.0157 (10)0.0233 (11)0.0179 (8)0.0017 (8)0.0025 (7)0.0002 (7)
C410.0188 (10)0.0193 (10)0.0162 (8)0.0005 (8)0.0018 (7)0.0008 (7)
C420.0198 (10)0.0203 (10)0.0181 (9)0.0021 (8)0.0026 (7)0.0010 (7)
C430.0159 (10)0.0252 (11)0.0179 (9)0.0027 (8)0.0033 (7)0.0029 (8)
C440.0213 (11)0.0354 (13)0.0204 (9)0.0044 (9)0.0001 (8)0.0011 (9)
C450.0203 (11)0.0436 (14)0.0259 (10)0.0064 (10)0.0002 (8)0.0039 (10)
C460.0246 (12)0.0306 (13)0.0314 (11)0.0107 (10)0.0085 (9)0.0090 (9)
C470.0321 (12)0.0228 (12)0.0279 (10)0.0021 (9)0.0100 (9)0.0000 (8)
C480.0218 (11)0.0270 (12)0.0232 (10)0.0006 (9)0.0021 (8)0.0019 (8)
C490.0167 (10)0.0202 (10)0.0218 (9)0.0045 (8)0.0036 (7)0.0004 (8)
C500.0243 (11)0.0278 (12)0.0215 (9)0.0044 (9)0.0014 (8)0.0009 (8)
C510.0339 (13)0.0328 (13)0.0223 (10)0.0016 (10)0.0053 (9)0.0047 (9)
C520.0254 (12)0.0294 (13)0.0340 (11)0.0011 (10)0.0108 (9)0.0004 (9)
C530.0208 (11)0.0375 (14)0.0304 (11)0.0033 (10)0.0012 (9)0.0045 (10)
C540.0218 (11)0.0359 (13)0.0201 (9)0.0003 (9)0.0011 (8)0.0012 (9)
C550.0186 (10)0.0251 (11)0.0146 (8)0.0001 (8)0.0021 (7)0.0030 (7)
C560.0278 (12)0.0243 (11)0.0214 (9)0.0004 (9)0.0019 (8)0.0009 (8)
C570.0304 (12)0.0309 (13)0.0259 (10)0.0099 (10)0.0016 (9)0.0019 (9)
C580.0228 (11)0.0373 (14)0.0249 (10)0.0052 (10)0.0011 (8)0.0083 (9)
C590.0246 (11)0.0302 (12)0.0231 (10)0.0019 (9)0.0020 (8)0.0040 (9)
C600.0243 (11)0.0224 (11)0.0189 (9)0.0010 (9)0.0006 (8)0.0032 (8)
C610.0162 (10)0.0235 (11)0.0188 (9)0.0002 (8)0.0001 (7)0.0019 (8)
C620.0324 (13)0.0260 (12)0.0236 (10)0.0066 (10)0.0056 (9)0.0006 (8)
C630.0444 (15)0.0407 (14)0.0205 (10)0.0044 (12)0.0056 (9)0.0032 (9)
C640.0349 (13)0.0386 (14)0.0202 (10)0.0001 (11)0.0011 (9)0.0078 (9)
C650.0226 (11)0.0292 (12)0.0295 (11)0.0044 (9)0.0011 (9)0.0063 (9)
C660.0215 (11)0.0271 (12)0.0229 (10)0.0030 (9)0.0037 (8)0.0019 (8)
C670.0217 (10)0.0198 (10)0.0172 (9)0.0012 (8)0.0021 (7)0.0042 (7)
C680.0223 (11)0.0280 (12)0.0219 (9)0.0025 (9)0.0031 (8)0.0016 (8)
C690.0337 (13)0.0280 (12)0.0242 (10)0.0018 (10)0.0054 (9)0.0043 (9)
C700.0280 (12)0.0358 (13)0.0231 (10)0.0065 (10)0.0099 (9)0.0013 (9)
C710.0207 (12)0.0467 (15)0.0304 (11)0.0047 (10)0.0057 (9)0.0029 (10)
C720.0244 (11)0.0347 (13)0.0240 (10)0.0058 (10)0.0018 (8)0.0017 (9)
C730.0292 (12)0.0218 (11)0.0240 (10)0.0034 (9)0.0083 (8)0.0039 (8)
C740.0347 (14)0.0287 (13)0.0416 (13)0.0033 (11)0.0054 (11)0.0102 (10)
C750.0382 (15)0.0423 (16)0.0478 (15)0.0036 (12)0.0004 (12)0.0169 (12)
C760.084 (2)0.0392 (17)0.0452 (16)0.0284 (16)0.0095 (15)0.0129 (12)
C770.157 (4)0.0220 (15)0.0446 (17)0.0199 (19)0.013 (2)0.0017 (12)
C780.103 (3)0.0271 (14)0.0306 (13)0.0006 (15)0.0106 (14)0.0010 (10)
Geometric parameters (Å, º) top
P1—O11.4893 (15)C24—C251.386 (4)
P1—C101.806 (2)C25—C261.364 (4)
P1—C41.806 (2)C26—C271.400 (3)
P1—C11.8203 (19)C28—C291.382 (3)
P2—O21.4900 (17)C28—C331.399 (3)
P2—C161.802 (2)C29—C301.395 (3)
P2—C221.812 (2)C30—C311.386 (4)
P2—C21.816 (2)C31—C321.373 (4)
P3—O31.4950 (14)C32—C331.382 (3)
P3—C281.8027 (19)C34—C391.389 (3)
P3—C341.811 (2)C34—C351.396 (3)
P3—C31.823 (2)C35—C361.384 (3)
P4—O41.4923 (14)C36—C371.377 (4)
P4—C431.804 (2)C37—C381.381 (3)
P4—C491.805 (2)C38—C391.395 (3)
P4—C401.8159 (19)C43—C481.394 (3)
P5—O51.4897 (15)C43—C441.397 (3)
P5—C551.804 (2)C44—C451.387 (3)
P5—C611.8089 (19)C45—C461.383 (3)
P5—C411.8124 (19)C46—C471.388 (3)
P6—O61.4926 (14)C47—C481.383 (3)
P6—C671.803 (2)C49—C541.396 (3)
P6—C731.807 (2)C49—C501.400 (3)
P6—C421.824 (2)C50—C511.382 (3)
N1—C11.474 (2)C51—C521.387 (3)
N1—C31.476 (2)C52—C531.383 (3)
N1—C21.478 (2)C53—C541.384 (3)
N2—C421.473 (2)C55—C601.396 (3)
N2—C401.476 (2)C55—C561.401 (3)
N2—C411.477 (2)C56—C571.382 (3)
C4—C51.389 (3)C57—C581.384 (3)
C4—C91.401 (3)C58—C591.385 (3)
C5—C61.385 (3)C59—C601.390 (3)
C6—C71.384 (3)C61—C621.393 (3)
C7—C81.383 (3)C61—C661.397 (3)
C8—C91.390 (3)C62—C631.394 (3)
C10—C151.381 (3)C63—C641.380 (3)
C10—C111.403 (3)C64—C651.380 (3)
C11—C121.383 (3)C65—C661.390 (3)
C12—C131.381 (3)C67—C681.395 (3)
C13—C141.384 (3)C67—C721.396 (3)
C14—C151.390 (3)C68—C691.390 (3)
C16—C171.387 (3)C69—C701.381 (3)
C16—C211.404 (3)C70—C711.380 (3)
C17—C181.395 (3)C71—C721.385 (3)
C18—C191.385 (3)C73—C781.378 (3)
C19—C201.386 (4)C73—C741.395 (3)
C20—C211.388 (3)C74—C751.383 (3)
C22—C231.387 (3)C75—C761.380 (4)
C22—C271.393 (3)C76—C771.358 (4)
C23—C241.395 (3)C77—C781.391 (4)
O1—P1—C10112.22 (9)C22—C23—C24120.7 (2)
O1—P1—C4111.41 (9)C25—C24—C23119.3 (3)
C10—P1—C4105.90 (9)C26—C25—C24120.6 (2)
O1—P1—C1114.74 (9)C25—C26—C27120.5 (3)
C10—P1—C1109.72 (9)C22—C27—C26119.5 (3)
C4—P1—C1102.06 (9)C29—C28—C33119.72 (19)
O2—P2—C16111.55 (10)C29—C28—P3119.11 (16)
O2—P2—C22112.59 (10)C33—C28—P3121.09 (16)
C16—P2—C22107.84 (10)C28—C29—C30120.1 (2)
O2—P2—C2114.51 (10)C31—C30—C29119.6 (2)
C16—P2—C2107.93 (10)C32—C31—C30120.4 (2)
C22—P2—C2101.79 (9)C31—C32—C33120.4 (2)
O3—P3—C28112.76 (9)C32—C33—C28119.7 (2)
O3—P3—C34113.96 (9)C39—C34—C35118.9 (2)
C28—P3—C34103.69 (9)C39—C34—P3123.74 (16)
O3—P3—C3114.64 (8)C35—C34—P3117.38 (17)
C28—P3—C3105.29 (9)C36—C35—C34120.3 (2)
C34—P3—C3105.48 (9)C37—C36—C35120.5 (2)
O4—P4—C43111.94 (9)C36—C37—C38120.0 (2)
O4—P4—C49111.71 (9)C37—C38—C39119.8 (2)
C43—P4—C49105.80 (9)C34—C39—C38120.5 (2)
O4—P4—C40114.03 (9)N2—C40—P4114.49 (13)
C43—P4—C40103.76 (9)N2—C41—P5113.55 (13)
C49—P4—C40108.99 (9)N2—C42—P6114.76 (13)
O5—P5—C55111.53 (9)C48—C43—C44119.66 (19)
O5—P5—C61112.51 (9)C48—C43—P4122.65 (15)
C55—P5—C61106.24 (9)C44—C43—P4117.69 (16)
O5—P5—C41115.03 (9)C45—C44—C43119.8 (2)
C55—P5—C41107.51 (9)C46—C45—C44120.3 (2)
C61—P5—C41103.33 (9)C45—C46—C47120.1 (2)
O6—P6—C67112.44 (9)C48—C47—C46120.2 (2)
O6—P6—C73113.57 (9)C47—C48—C43120.06 (19)
C67—P6—C73106.28 (9)C54—C49—C50118.68 (19)
O6—P6—C42115.07 (9)C54—C49—P4124.56 (15)
C67—P6—C42107.85 (9)C50—C49—P4116.74 (15)
C73—P6—C42100.65 (10)C51—C50—C49120.61 (19)
C1—N1—C3111.10 (15)C50—C51—C52120.0 (2)
C1—N1—C2109.53 (15)C53—C52—C51119.9 (2)
C3—N1—C2109.53 (14)C52—C53—C54120.4 (2)
C42—N2—C40111.31 (14)C53—C54—C49120.36 (19)
C42—N2—C41109.76 (15)C60—C55—C56119.20 (19)
C40—N2—C41109.30 (15)C60—C55—P5124.05 (16)
N1—C1—P1116.12 (12)C56—C55—P5116.71 (16)
N1—C2—P2114.58 (13)C57—C56—C55120.5 (2)
N1—C3—P3111.54 (13)C56—C57—C58119.9 (2)
C5—C4—C9119.4 (2)C57—C58—C59120.2 (2)
C5—C4—P1117.83 (16)C58—C59—C60120.4 (2)
C9—C4—P1122.74 (16)C59—C60—C55119.7 (2)
C6—C5—C4120.3 (2)C62—C61—C66118.81 (18)
C7—C6—C5120.1 (2)C62—C61—P5118.32 (15)
C8—C7—C6120.3 (2)C66—C61—P5122.83 (15)
C7—C8—C9120.1 (2)C61—C62—C63120.3 (2)
C8—C9—C4119.8 (2)C64—C63—C62120.0 (2)
C15—C10—C11119.31 (19)C63—C64—C65120.46 (19)
C15—C10—P1124.32 (15)C64—C65—C66119.7 (2)
C11—C10—P1116.33 (16)C65—C66—C61120.68 (19)
C12—C11—C10120.1 (2)C68—C67—C72118.86 (19)
C13—C12—C11120.3 (2)C68—C67—P6123.12 (16)
C12—C13—C14119.7 (2)C72—C67—P6117.97 (15)
C13—C14—C15120.5 (2)C69—C68—C67120.0 (2)
C10—C15—C14120.1 (2)C70—C69—C68120.6 (2)
C17—C16—C21119.3 (2)C71—C70—C69119.7 (2)
C17—C16—P2123.95 (17)C70—C71—C72120.4 (2)
C21—C16—P2116.76 (18)C71—C72—C67120.5 (2)
C16—C17—C18120.2 (2)C78—C73—C74119.0 (2)
C19—C18—C17120.0 (2)C78—C73—P6119.46 (17)
C18—C19—C20120.4 (2)C74—C73—P6121.34 (17)
C19—C20—C21119.8 (2)C75—C74—C73120.5 (2)
C20—C21—C16120.3 (2)C76—C75—C74119.4 (3)
C23—C22—C27119.4 (2)C77—C76—C75120.6 (3)
C23—C22—P2122.79 (17)C76—C77—C78120.5 (3)
C27—C22—P2117.78 (19)C73—C78—C77120.0 (3)
 

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