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The quality of various approximation methods for modelling anisotropic displacement parameters (ADPs) for hydrogen atoms was investigated in a comparative study. A multipole refinement was performed against high-resolution single crystal X-ray data of 9-di­phenyl­thio­phospho­ranylanthracene (SPAnH) and 9,10-bis-di­phenyl­thio­phospho­ranylanthracene·toluene (SPAnPS). Hydrogen-atom parameters and structural properties derived from our collected neutron data sets were compared with those obtained from the SHADE-server, the software APD-Toolkit based on the invariom database, the results from Hirshfeld atom refinement conducted in the OLEX2 GUI (HARt), and the results of anisotropic hydrogen refinement within XD2016. Additionally, a free refinement of H-atom positions against X-ray data was performed with fixed ADPs from various methods. The resulting C—H bond distances were compared with distances from neutron diffraction experiments and the HARt results. Surprisingly, the refinement of anisotropic hydrogen displacement parameters against the X-ray data yielded the smallest deviations from the neutron values. However, the refinement of bond-directed quadrupole parameters turned out to be vital for the quality of the resulting ADPs. In both model structures, SHADE and, to a lesser extent, APD-Toolkit showed problems in dealing with atoms bonded to carbon atoms with refined Gram-Charlier parameters for anharmonic motion. The HARt method yields the most accurate C—H bond distances compared to neutron data results. Unconstrained refinement of hydrogen atom positions using ADPs derived from all other used approximation methods showed that even with well approximated hydrogen ADPs, the resulting distances were still significantly underestimated.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619004517/bm5108sup1.cif
Contains datablocks SPAnH_APD, SPAnH_HARt, SPAnH_Neutron, SPANH_Neutron_Data, SPAnH_Aniso_noQ0, SPAnH_AnisoQ0, SPAnH_SHADE, SPAnPS_Aniso_noQ0, SPAnPS_AnisoQ0, SPAnPS_APD, SPAnPS_HARt, SPANPS_Neutron_Data, SPAnPS_Neutron, SPAnPS_SHADE

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520619004517/bm5108sup2.pdf
Supporting information file

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnH_APDsup3.hkl
Contains datablock SPAnH_APD

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnH_HARtsup4.hkl
Contains datablock SPAnH_HARt

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPANH_Neutron_Datasup5.hkl
Contains datablock SPANH_Neutron_Data

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPANH_Neutronsup6.hkl
Contains datablock SPANH_Neutron

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnH_Aniso_noQ0sup7.hkl
Contains datablock SPAnH_Aniso_noQ0

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnH_AnisoQ0sup8.hkl
Contains datablock SPAnH_AnisoQ0

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnH_SHADEsup9.hkl
Contains datablock SPAnH_SHADE

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_Aniso_noQ0sup10.hkl
Contains datablock SPAnPS_Aniso_noQ0

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_AnisoQ0sup11.hkl
Contains datablock SPAnPS_AnisoQ0

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_APDsup12.hkl
Contains datablock SPAnPS_APD

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_HARtsup13.hkl
Contains datablock SPAnPS_HARt

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPANPS_Neutron_Datasup14.hkl
Contains datablock SPANPS_Neutron_Data

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_Neutronsup15.hkl
Contains datablock SPAnPS_Neutron

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520619004517/bm5108SPAnPS_SHADEsup16.hkl
Contains datablock SPAnPS_SHADE

CCDC references: 1918107; 1918108; 1918109; 1918110; 1918111; 1918112; 1918113; 1918114; 1918115; 1918116; 1918117; 1918118; 1918119; 1918120

Computing details top

Program(s) used to refine structure: Volkov et al., (2006) for SPAnH_APD, SPAnH_Neutron, SPANH_Neutron_Data, SPAnH_Aniso_noQ0, SPAnH_AnisoQ0, SPAnH_SHADE, SPAnPS_Aniso_noQ0, SPAnPS_AnisoQ0, SPAnPS_APD, SPANPS_Neutron_Data, SPAnPS_Neutron, SPAnPS_SHADE. Molecular graphics: Volkov et al., (2006) for SPAnH_APD, SPAnH_Neutron, SPANH_Neutron_Data, SPAnH_Aniso_noQ0, SPAnH_AnisoQ0, SPAnH_SHADE, SPAnPS_Aniso_noQ0, SPAnPS_AnisoQ0, SPAnPS_APD, SPANPS_Neutron_Data, SPAnPS_Neutron, SPAnPS_SHADE. Software used to prepare material for publication: Volkov et al., (2006) for SPAnH_APD, SPAnH_Neutron, SPANH_Neutron_Data, SPAnH_Aniso_noQ0, SPAnH_AnisoQ0, SPAnH_SHADE, SPAnPS_Aniso_noQ0, SPAnPS_AnisoQ0, SPAnPS_APD, SPANPS_Neutron_Data, SPAnPS_Neutron, SPAnPS_SHADE.

(SPAnH_APD) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Refinement on F2816 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.014 w2 = 1/[s2(Fo2)]
wR(F2) = 0.022(Δ/σ)max < 0.001
S = 1.57Δρmax = 0.20 e Å3
41640 reflectionsΔρmin = 0.21 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.338710 (8)0.550029 (7)0.771169 (5)0.015
S(2)0.790618 (10)0.537315 (7)0.663487 (5)0.021
P(1)0.240530 (3)0.387121 (3)0.786503 (2)0.01
P(2)0.897288 (8)0.702385 (6)0.655783 (4)0.012
C(1)0.171022 (11)0.374959 (10)0.881909 (6)0.011
C(2)0.039150 (12)0.387531 (10)0.891256 (6)0.011
C(3)0.021020 (13)0.439066 (11)0.840372 (6)0.013
C(4)0.151132 (14)0.444526 (12)0.849780 (7)0.016
C(5)0.23237 (3)0.39753 (3)0.909769 (19)0.018
C(6)0.176481 (13)0.353051 (13)0.961975 (8)0.016
C(7)0.038896 (12)0.349043 (11)0.955328 (6)0.012
C(8)0.021308 (12)0.309867 (11)1.011351 (7)0.013
C(9)0.159553 (12)0.313816 (10)1.009074 (6)0.011
C(10)0.224310 (13)0.287354 (11)1.072639 (7)0.014
C(11)0.361301 (14)0.295537 (13)1.073723 (7)0.016
C(12)0.44074 (3)0.33229 (3)1.010644 (18)0.018
C(13)0.381472 (13)0.356710 (12)0.948085 (7)0.015
C(14)0.237514 (12)0.347350 (10)0.943790 (6)0.011
C(15)0.347443 (12)0.296700 (10)0.767152 (6)0.011
C(16)0.295345 (13)0.177710 (11)0.775857 (8)0.015
C(17)0.375685 (14)0.108220 (11)0.757684 (8)0.016
C(18)0.507356 (14)0.156323 (12)0.729299 (8)0.017
C(19)0.558966 (13)0.274193 (12)0.720094 (8)0.015
C(20)0.479729 (12)0.345051 (10)0.739674 (7)0.013
C(21)0.084036 (12)0.298658 (10)0.715628 (6)0.011
C(22)0.067442 (14)0.337643 (12)0.647452 (7)0.015
C(23)0.054620 (16)0.274529 (14)0.594363 (8)0.019
C(24)0.15934 (3)0.17206 (3)0.609072 (18)0.019
C(25)0.141675 (14)0.130927 (12)0.676270 (8)0.017
C(26)0.020480 (13)0.194201 (11)0.729464 (7)0.014
C(27)0.925902 (12)0.813234 (10)0.748495 (6)0.011
C(28)1.048264 (12)0.847136 (10)0.802853 (6)0.011
C(29)1.140706 (13)0.782962 (11)0.798687 (7)0.013
C(30)1.255449 (14)0.818602 (13)0.853823 (7)0.016
C(31)1.288810 (14)0.922163 (13)0.916392 (8)0.017
C(32)1.201645 (13)0.984185 (12)0.924284 (7)0.016
C(33)1.077534 (12)0.946288 (10)0.869813 (6)0.012
C(34)0.981934 (13)1.003077 (10)0.883039 (7)0.013
C(35)0.852173 (13)0.959295 (10)0.836353 (7)0.012
C(36)0.748732 (15)1.009493 (12)0.857099 (8)0.016
C(37)0.616418 (15)0.960100 (14)0.816458 (8)0.018
C(38)0.581201 (14)0.857875 (14)0.752547 (8)0.018
C(39)0.679940 (13)0.810914 (12)0.728822 (7)0.015
C(40)0.820904 (12)0.860897 (10)0.768805 (6)0.012
C(41)0.815810 (13)0.746837 (10)0.579338 (6)0.013
C(42)0.869494 (15)0.864429 (12)0.568404 (7)0.016
C(43)0.81299 (4)0.89187 (3)0.504688 (18)0.019
C(44)0.70260 (4)0.80308 (3)0.451915 (18)0.021
C(45)0.64715 (4)0.68631 (3)0.463435 (18)0.021
C(46)0.70364 (3)0.65819 (3)0.526991 (17)0.017
C(47)1.07130 (3)0.72515 (3)0.621506 (15)0.014
C(48)1.10161 (4)0.62439 (3)0.591605 (18)0.021
C(49)1.23143 (4)0.63791 (4)0.56215 (2)0.028
C(50)1.33135 (4)0.75183 (4)0.56244 (2)0.028
C(51)1.30123 (3)0.85262 (4)0.592631 (19)0.023
C(52)1.17197 (3)0.83984 (3)0.621978 (17)0.017
H(3)0.040050.4787740.795730.028
H(4)0.1919940.4868260.81170.033
H(5)0.334880.4036190.91510.035
H(6)0.2303960.323061.0114670.032
H(8)0.0400820.279951.0586330.031
H(10)0.1632240.2653481.1215760.032
H(11)0.4125740.2801571.1233370.035
H(12)0.5515580.3448271.0140390.033
H(13)0.4463310.3906590.9029780.028
H(16)0.1938820.1390790.7981710.026
H(17)0.3354890.0169160.7657140.031
H(18)0.5698210.1021990.7154480.035
H(19)0.6608980.3116020.6979910.033
H(20)0.5202560.437220.7333470.029
H(22)0.1483220.4190930.6375610.029
H(23)0.0683090.3063080.5421290.035
H(24)0.2554740.1245020.5687540.037
H(25)0.221530.0496570.6870770.032
H(26)0.011060.1647630.7833180.027
H(29)1.1172530.7012670.7539080.03
H(30)1.3200930.7657880.8502080.036
H(31)1.3808260.9499120.9588590.036
H(32)1.2207731.0614730.9721790.032
H(34)1.0065331.0800540.931930.031
H(36)0.7777431.0859690.9067430.033
H(37)0.5361660.9954640.8328490.038
H(38)0.4742950.815350.7228120.036
H(39)0.6485330.7299150.682510.029
H(42)0.9539130.936210.6088780.028
H(43)0.8558480.9834040.497110.034
H(44)0.6602710.8257780.4024780.04
H(45)0.5610320.6163030.4229920.04
H(46)0.6611740.5677580.5365840.034
H(48)1.0235820.5359290.5916850.036
H(49)1.2531210.5588760.5384770.045
H(50)1.4322540.7631010.5395840.048
H(51)1.3783910.9419720.5938960.039
H(52)1.1529490.919730.647070.029
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.016450 (12)0.010793 (10)0.018674 (12)0.004080 (9)0.003063 (9)0.005350 (8)
S(2)0.02909 (4)0.01212 (3)0.01727 (3)0.00351 (3)0.00259 (3)0.00547 (2)
P(1)0.010763 (10)0.010258 (10)0.009372 (9)0.004294 (8)0.002104 (7)0.003417 (7)
P(2)0.015567 (12)0.010454 (10)0.008939 (9)0.004905 (9)0.001728 (8)0.002361 (7)
C(1)0.01114 (3)0.01384 (4)0.00902 (3)0.00592 (3)0.00182 (3)0.00344 (3)
C(2)0.01149 (3)0.01430 (3)0.00965 (3)0.00642 (3)0.00184 (3)0.00307 (3)
C(3)0.01438 (4)0.01696 (4)0.01110 (3)0.00893 (3)0.00176 (3)0.00382 (3)
C(4)0.01481 (4)0.02127 (5)0.01388 (4)0.01054 (4)0.00118 (3)0.00436 (3)
C(5)0.01320 (4)0.02741 (6)0.01789 (4)0.01097 (4)0.00313 (3)0.00761 (4)
C(6)0.01233 (4)0.02415 (5)0.01604 (4)0.00893 (4)0.00424 (3)0.00727 (4)
C(7)0.01120 (3)0.01621 (4)0.01102 (3)0.00621 (3)0.00248 (3)0.00403 (3)
C(8)0.01209 (4)0.01669 (4)0.01142 (3)0.00593 (3)0.00316 (3)0.00532 (3)
C(9)0.01169 (3)0.01319 (3)0.00971 (3)0.00488 (3)0.00171 (3)0.00393 (3)
C(10)0.01443 (4)0.01695 (4)0.01163 (3)0.00598 (3)0.00162 (3)0.00643 (3)
C(11)0.01475 (4)0.02228 (5)0.01404 (4)0.00741 (4)0.00038 (3)0.00826 (4)
C(12)0.01285 (4)0.02952 (6)0.01547 (4)0.00926 (4)0.00135 (3)0.01001 (4)
C(13)0.01112 (4)0.02351 (5)0.01252 (4)0.00727 (4)0.00181 (3)0.00719 (3)
C(14)0.01056 (3)0.01340 (3)0.00942 (3)0.00493 (3)0.00129 (3)0.00358 (3)
C(15)0.01150 (3)0.01166 (3)0.01221 (3)0.00496 (3)0.00315 (3)0.00428 (3)
C(16)0.01416 (4)0.01304 (4)0.01997 (4)0.00626 (3)0.00558 (3)0.00745 (3)
C(17)0.01645 (4)0.01396 (4)0.02231 (5)0.00794 (4)0.00455 (4)0.00704 (3)
C(18)0.01541 (4)0.01647 (4)0.02091 (5)0.00906 (4)0.00383 (4)0.00525 (4)
C(19)0.01238 (4)0.01614 (4)0.01829 (4)0.00651 (3)0.00416 (3)0.00442 (3)
C(20)0.01159 (3)0.01287 (3)0.01422 (4)0.00453 (3)0.00345 (3)0.00394 (3)
C(21)0.01278 (3)0.01218 (3)0.00934 (3)0.00494 (3)0.00142 (3)0.00347 (3)
C(22)0.01744 (4)0.01711 (4)0.01081 (3)0.00639 (4)0.00104 (3)0.00578 (3)
C(23)0.02186 (5)0.02250 (5)0.01247 (4)0.00763 (4)0.00262 (4)0.00528 (4)
C(24)0.01868 (5)0.02055 (5)0.01537 (4)0.00589 (4)0.00411 (4)0.00171 (4)
C(25)0.01553 (4)0.01538 (4)0.01639 (4)0.00299 (4)0.00142 (3)0.00253 (3)
C(26)0.01466 (4)0.01315 (4)0.01282 (4)0.00309 (3)0.00004 (3)0.00438 (3)
C(27)0.01287 (4)0.01223 (3)0.00912 (3)0.00540 (3)0.00172 (3)0.00221 (3)
C(28)0.01233 (3)0.01218 (3)0.00951 (3)0.00504 (3)0.00189 (3)0.00234 (3)
C(29)0.01502 (4)0.01587 (4)0.01129 (3)0.00811 (3)0.00213 (3)0.00311 (3)
C(30)0.01452 (4)0.02070 (5)0.01421 (4)0.00891 (4)0.00187 (3)0.00430 (3)
C(31)0.01326 (4)0.02183 (5)0.01538 (4)0.00608 (4)0.00057 (3)0.00219 (4)
C(32)0.01375 (4)0.01664 (4)0.01367 (4)0.00394 (3)0.00042 (3)0.00025 (3)
C(33)0.01250 (4)0.01202 (3)0.01101 (3)0.00401 (3)0.00155 (3)0.00141 (3)
C(34)0.01487 (4)0.01189 (3)0.01281 (4)0.00517 (3)0.00218 (3)0.00089 (3)
C(35)0.01445 (4)0.01233 (3)0.01198 (3)0.00647 (3)0.00318 (3)0.00313 (3)
C(36)0.01835 (4)0.01657 (4)0.01672 (4)0.01042 (4)0.00525 (3)0.00456 (3)
C(37)0.01784 (5)0.02294 (5)0.01906 (5)0.01277 (4)0.00556 (4)0.00790 (4)
C(38)0.01468 (4)0.02475 (5)0.01642 (4)0.00983 (4)0.00285 (3)0.00709 (4)
C(39)0.01331 (4)0.01942 (4)0.01254 (4)0.00667 (4)0.00144 (3)0.00390 (3)
C(40)0.01281 (4)0.01303 (3)0.01031 (3)0.00575 (3)0.00222 (3)0.00332 (3)
C(41)0.01580 (4)0.01342 (4)0.00983 (3)0.00539 (3)0.00054 (3)0.00224 (3)
C(42)0.01942 (5)0.01475 (4)0.01371 (4)0.00607 (4)0.00056 (3)0.00461 (3)
C(43)0.02513 (6)0.02014 (5)0.01531 (4)0.01098 (5)0.00024 (4)0.00667 (4)
C(44)0.02625 (6)0.02624 (6)0.01343 (4)0.01422 (5)0.00190 (4)0.00397 (4)
C(45)0.02270 (5)0.02373 (5)0.01438 (4)0.00914 (5)0.00449 (4)0.00047 (4)
C(46)0.01876 (5)0.01649 (4)0.01298 (4)0.00523 (4)0.00178 (3)0.00073 (3)
C(47)0.01864 (4)0.01637 (4)0.01046 (3)0.00995 (4)0.00323 (3)0.00295 (3)
C(48)0.02990 (7)0.02247 (5)0.01613 (4)0.01809 (5)0.00501 (4)0.00305 (4)
C(49)0.03453 (8)0.03841 (9)0.02218 (6)0.02762 (8)0.00819 (5)0.00402 (6)
C(50)0.02403 (6)0.04719 (10)0.02014 (5)0.02213 (7)0.00755 (5)0.00614 (6)
C(51)0.01682 (5)0.03438 (7)0.01863 (5)0.01011 (5)0.00530 (4)0.00637 (5)
C(52)0.01610 (4)0.02006 (5)0.01587 (4)0.00760 (4)0.00430 (3)0.00428 (3)
H(3)0.0299670.0349760.0248150.0150670.0082710.014611
H(4)0.0350340.0459590.0308480.026140.0027950.01579
H(5)0.0243230.0533320.0368180.0235830.0074110.013323
H(6)0.0274480.0458790.0275290.0152160.0114050.015348
H(8)0.0283290.0442350.0255410.0140170.0112310.017627
H(10)0.0319180.0462860.023350.0156330.0089690.017141
H(11)0.0339250.0538540.0257540.0208960.0013640.017754
H(12)0.0200750.0501030.0322970.0158420.0010710.013469
H(13)0.0228870.0370390.0252270.0103310.0074450.013686
H(16)0.0225810.0261090.0320670.0080470.0096760.011655
H(17)0.0365710.0232190.0400340.0153960.0118090.014037
H(18)0.0352440.0363850.0443850.0247470.0150510.012595
H(19)0.0249480.0363260.0402040.0122680.0157630.012214
H(20)0.0298520.0210870.0342630.0072910.0094990.009914
H(22)0.0340130.0256920.0264410.0068880.0034890.011527
H(23)0.0418460.0425710.0216850.0154050.0034950.012446
H(24)0.0295540.0446690.0268330.0060450.0099790.004713
H(25)0.0254050.0300220.0302660.0006760.0012160.008131
H(26)0.0284610.029150.0219180.007510.0007050.011315
H(29)0.0370610.0283660.0259380.0179580.0000630.000881
H(30)0.0360850.0481550.033020.029290.0006690.006549
H(31)0.0274860.0503440.028880.0154510.0072260.003236
H(32)0.0341810.0297430.0251230.0097830.0026080.003703
H(34)0.0365950.0255980.0257190.0125690.0003840.004691
H(36)0.0410970.032840.0269240.0202760.0032510.002008
H(37)0.0348060.0543450.0358710.0311590.0083630.007029
H(38)0.0211050.049780.0339830.0134430.0010270.006208
H(39)0.0278040.0266790.0268790.0076330.0010780.000835
H(42)0.0305640.0238950.0249990.0054190.0014830.005133
H(43)0.0465540.0303150.0294020.0146660.0021650.014338
H(44)0.0494030.0496380.0247840.0224370.0058880.012182
H(45)0.0405280.0406630.0275710.0080580.011680.000583
H(46)0.0401410.0233280.0312760.0045330.0033250.005117
H(48)0.047220.0283030.0349340.0183470.0058530.004274
H(49)0.0595250.0546430.0378230.0428440.0121350.002978
H(50)0.0384330.0749950.0402780.0339310.018840.011813
H(51)0.0289820.0468920.0384870.0100430.0135790.012593
H(52)0.0310350.0263240.030840.0123740.0089530.005899
Geometric parameters (Å, º) top
S(1)—P(1)1.9551C(24)—H(24)1.0830
S(2)—P(2)1.9484C(25)—C(26)1.3903
P(1)—C(1)1.8275C(25)—H(25)1.0830
P(1)—C(15)1.8248C(26)—H(26)1.0830
P(1)—C(21)1.8249C(27)—C(28)1.4243
P(2)—C(27)1.8279C(27)—C(40)1.4242
P(2)—C(41)1.8278C(28)—C(29)1.4371
P(2)—C(47)1.8262C(28)—C(33)1.4407
C(1)—C(2)1.4227C(29)—C(30)1.3716
C(1)—C(14)1.4213C(29)—H(29)1.0830
C(2)—C(3)1.4341C(30)—C(31)1.4238
C(2)—C(7)1.4365C(30)—H(30)1.0830
C(3)—C(4)1.3684C(31)—C(32)1.3682
C(3)—H(3)1.0830C(31)—H(31)1.0830
C(4)—C(5)1.4237C(32)—C(33)1.4313
C(4)—H(4)1.0830C(32)—H(32)1.0830
C(5)—C(6)1.3638C(33)—C(34)1.3988
C(5)—H(5)1.0830C(34)—C(35)1.3960
C(6)—C(7)1.4321C(34)—H(34)1.0830
C(6)—H(6)1.0830C(35)—C(36)1.4315
C(7)—C(8)1.3939C(35)—C(40)1.4392
C(8)—C(9)1.3974C(36)—C(37)1.3663
C(8)—H(8)1.0830C(36)—H(36)1.0830
C(9)—C(10)1.4272C(37)—C(38)1.4249
C(9)—C(14)1.4384C(37)—H(37)1.0830
C(10)—C(11)1.3652C(38)—C(39)1.3728
C(10)—H(10)1.0830C(38)—H(38)1.0830
C(11)—C(12)1.4227C(39)—C(40)1.4343
C(11)—H(11)1.0830C(39)—H(39)1.0830
C(12)—C(13)1.3698C(41)—C(42)1.3984
C(12)—H(12)1.0830C(41)—C(46)1.3969
C(13)—C(14)1.4315C(42)—C(43)1.3929
C(13)—H(13)1.0830C(42)—H(42)1.0830
C(15)—C(16)1.4012C(43)—C(44)1.3919
C(15)—C(20)1.3957C(43)—H(43)1.0830
C(16)—C(17)1.3924C(44)—C(45)1.3930
C(16)—H(16)1.0830C(44)—H(44)1.0830
C(17)—C(18)1.3973C(45)—C(46)1.3952
C(17)—H(17)1.0830C(45)—H(45)1.0830
C(18)—C(19)1.3913C(46)—H(46)1.0830
C(18)—H(18)1.0830C(47)—C(48)1.3948
C(19)—C(20)1.3995C(47)—C(52)1.4001
C(19)—H(19)1.0830C(48)—C(49)1.3955
C(20)—H(20)1.0830C(48)—H(48)1.0830
C(21)—C(22)1.3929C(49)—C(50)1.3911
C(21)—C(26)1.3996C(49)—H(49)1.0830
C(22)—C(23)1.3950C(50)—C(51)1.3951
C(22)—H(22)1.0830C(50)—H(50)1.0830
C(23)—C(24)1.3900C(51)—C(52)1.3911
C(23)—H(23)1.0830C(51)—H(51)1.0830
C(24)—C(25)1.3952C(52)—H(52)1.0830
S(1)—P(1)—C(1)116.1797C(24)—C(25)—C(26)119.8400
S(1)—P(1)—C(15)112.5186C(24)—C(25)—H(25)120.3935
S(1)—P(1)—C(21)113.0524C(26)—C(25)—H(25)119.7655
C(1)—P(1)—C(15)109.0070C(21)—C(26)—C(25)120.2146
C(1)—P(1)—C(21)103.0856C(21)—C(26)—H(26)120.4918
C(15)—P(1)—C(21)101.6525C(25)—C(26)—H(26)119.1887
S(2)—P(2)—C(27)113.9409P(2)—C(27)—C(28)120.6123
S(2)—P(2)—C(41)112.7946P(2)—C(27)—C(40)119.7347
S(2)—P(2)—C(47)112.9195C(28)—C(27)—C(40)119.5474
C(27)—P(2)—C(41)108.1285C(27)—C(28)—C(29)124.0100
C(27)—P(2)—C(47)107.1138C(27)—C(28)—C(33)119.0158
C(41)—P(2)—C(47)101.0009C(29)—C(28)—C(33)116.8169
P(1)—C(1)—C(2)116.8131C(28)—C(29)—C(30)121.3205
P(1)—C(1)—C(14)123.4411C(28)—C(29)—H(29)120.4996
C(2)—C(1)—C(14)119.6461C(30)—C(29)—H(29)118.0541
C(1)—C(2)—C(3)123.4650C(29)—C(30)—C(31)121.0495
C(1)—C(2)—C(7)119.4473C(29)—C(30)—H(30)119.2186
C(3)—C(2)—C(7)117.0801C(31)—C(30)—H(30)119.7189
C(2)—C(3)—C(4)121.2317C(30)—C(31)—C(32)119.8079
C(2)—C(3)—H(3)119.3839C(30)—C(31)—H(31)120.0968
C(4)—C(3)—H(3)119.2992C(32)—C(31)—H(31)120.0590
C(3)—C(4)—C(5)121.0533C(31)—C(32)—C(33)120.5383
C(3)—C(4)—H(4)119.4285C(31)—C(32)—H(32)122.3293
C(5)—C(4)—H(4)119.5075C(33)—C(32)—H(32)117.1078
C(4)—C(5)—C(6)119.7239C(28)—C(33)—C(32)120.1912
C(4)—C(5)—H(5)118.6318C(28)—C(33)—C(34)119.8623
C(6)—C(5)—H(5)121.5153C(32)—C(33)—C(34)119.9127
C(5)—C(6)—C(7)120.6808C(33)—C(34)—C(35)121.1863
C(5)—C(6)—H(6)122.4985C(33)—C(34)—H(34)119.6417
C(7)—C(6)—H(6)116.7651C(35)—C(34)—H(34)119.1157
C(2)—C(7)—C(6)119.9445C(34)—C(35)—C(36)120.0983
C(2)—C(7)—C(8)119.5073C(34)—C(35)—C(40)119.7668
C(6)—C(7)—C(8)120.5398C(36)—C(35)—C(40)120.1031
C(7)—C(8)—C(9)121.2518C(35)—C(36)—C(37)120.6798
C(7)—C(8)—H(8)118.2554C(35)—C(36)—H(36)117.9989
C(9)—C(8)—H(8)120.4321C(37)—C(36)—H(36)121.3019
C(8)—C(9)—C(10)119.7900C(36)—C(37)—C(38)119.6690
C(8)—C(9)—C(14)120.0573C(36)—C(37)—H(37)121.3396
C(10)—C(9)—C(14)120.1349C(38)—C(37)—H(37)118.9675
C(9)—C(10)—C(11)121.1169C(37)—C(38)—C(39)121.0995
C(9)—C(10)—H(10)117.8169C(37)—C(38)—H(38)119.5893
C(11)—C(10)—H(10)120.9816C(39)—C(38)—H(38)119.3012
C(10)—C(11)—C(12)119.1626C(38)—C(39)—C(40)121.2295
C(10)—C(11)—H(11)121.3031C(38)—C(39)—H(39)119.5169
C(12)—C(11)—H(11)119.4174C(40)—C(39)—H(39)119.0275
C(11)—C(12)—C(13)121.3417C(27)—C(40)—C(35)119.2670
C(11)—C(12)—H(12)118.6985C(27)—C(40)—C(39)123.5811
C(13)—C(12)—H(12)119.9007C(35)—C(40)—C(39)117.0050
C(12)—C(13)—C(14)121.4163P(2)—C(41)—C(42)121.8119
C(12)—C(13)—H(13)119.8361P(2)—C(41)—C(46)118.4609
C(14)—C(13)—H(13)118.5672C(42)—C(41)—C(46)119.5471
C(1)—C(14)—C(9)118.8845C(41)—C(42)—C(43)119.9441
C(1)—C(14)—C(13)124.2476C(41)—C(42)—H(42)121.7012
C(9)—C(14)—C(13)116.7816C(43)—C(42)—H(42)118.3498
P(1)—C(15)—C(16)120.7787C(42)—C(43)—C(44)120.4373
P(1)—C(15)—C(20)119.3915C(42)—C(43)—H(43)118.9635
C(16)—C(15)—C(20)119.7558C(44)—C(43)—H(43)120.5981
C(15)—C(16)—C(17)120.1231C(43)—C(44)—C(45)119.7714
C(15)—C(16)—H(16)120.8846C(43)—C(44)—H(44)119.5221
C(17)—C(16)—H(16)118.9722C(45)—C(44)—H(44)120.7053
C(16)—C(17)—C(18)120.0365C(44)—C(45)—C(46)120.0428
C(16)—C(17)—H(17)119.6040C(44)—C(45)—H(45)120.6389
C(18)—C(17)—H(17)120.3595C(46)—C(45)—H(45)119.3137
C(17)—C(18)—C(19)119.9719C(41)—C(46)—C(45)120.2400
C(17)—C(18)—H(18)119.8801C(41)—C(46)—H(46)119.1035
C(19)—C(18)—H(18)120.1399C(45)—C(46)—H(46)120.6562
C(18)—C(19)—C(20)120.1680P(2)—C(47)—C(48)118.4454
C(18)—C(19)—H(19)120.0961P(2)—C(47)—C(52)121.8926
C(20)—C(19)—H(19)119.7354C(48)—C(47)—C(52)119.6243
C(15)—C(20)—C(19)119.9287C(47)—C(48)—C(49)120.1380
C(15)—C(20)—H(20)119.7172C(47)—C(48)—H(48)119.3046
C(19)—C(20)—H(20)120.3535C(49)—C(48)—H(48)120.5572
P(1)—C(21)—C(22)119.1242C(48)—C(49)—C(50)120.2552
P(1)—C(21)—C(26)121.1833C(48)—C(49)—H(49)119.3871
C(22)—C(21)—C(26)119.6784C(50)—C(49)—H(49)120.3540
C(21)—C(22)—C(23)120.0518C(49)—C(50)—C(51)119.5972
C(21)—C(22)—H(22)119.1520C(49)—C(50)—H(50)120.7216
C(23)—C(22)—H(22)120.7533C(51)—C(50)—H(50)119.6811
C(22)—C(23)—C(24)120.0571C(50)—C(51)—C(52)120.4705
C(22)—C(23)—H(23)119.8484C(50)—C(51)—H(51)120.4863
C(24)—C(23)—H(23)120.0882C(52)—C(51)—H(51)119.0422
C(23)—C(24)—C(25)120.1274C(47)—C(52)—C(51)119.9141
C(23)—C(24)—H(24)120.0804C(47)—C(52)—H(52)121.1268
C(25)—C(24)—H(24)119.7881C(51)—C(52)—H(52)118.9126
(SPAnH_HARt) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.018All H-atom parameters refined
wR(F2) = 0.016Weighting scheme based on measured s.u.'s w = 1/σ(F)
S = 2.19(Δ/σ)max = 0.005
43173 reflectionsΔρmax = 0.18 e Å3
847 parametersΔρmin = 0.15 e Å3
0 restraints
Special details top

Refinement. . If constraints were applied they are defined by zero eigenvalues of the least-squares hessian, see the value of _refine_ls_SVD_threshold

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P10.2405290.3871140.7865010.009912
S10.3386990.5500080.7711240.015051
C10.1710030.3749670.8819410.011441
C20.0391630.3875470.8912570.011972
C30.0210220.4390620.8403850.014271
H30.0400280.4788440.7951170.036253
C40.1511420.4445250.8497930.016815
H40.1909590.4867190.8115660.036132
C50.2321590.3980080.9098520.019634
H50.3359990.4030870.9147680.046836
C60.1764540.3530590.9619610.017672
H60.2322230.3228761.0115110.037552
C70.0388840.3490270.9553250.012947
C80.0212930.3098521.0113500.013572
H80.0403460.2807451.0600200.032814
C90.1595250.3138181.0090630.011661
C100.2243110.2873601.0726300.014478
H100.1627760.2645541.1218760.035039
C110.3613060.2955291.0737130.017182
H110.4109590.2787591.1234660.040173
C120.4406950.3323051.0107920.019427
H120.5518330.3436481.0135680.045828
C130.3814420.3567010.9480950.015868
H130.4469050.3899630.9027730.038751
C140.2375020.3473430.9437910.011302
C150.3474450.2966890.7671540.011960
C160.2953510.1777280.7758550.015911
H160.1929700.1394200.7979730.035718
C170.3756980.1082260.7576840.017732
H170.3355740.0172410.7662440.037947
C180.5073230.1563220.7292960.017788
H180.5699620.1021910.7154260.037586
C190.5589400.2741810.7201050.015765
H190.6613690.3120530.6982800.036407
C200.4797120.3450130.7396670.013059
H200.5199820.4381670.7337600.030804
C210.0840240.2986360.7156180.011615
C220.0674060.3376120.6474510.015286
H220.1495760.4200820.6378830.034192
C230.0546280.2745050.5943650.019132
H230.0680160.3063770.5414080.041755
C240.1596710.1719740.6091660.018374
H240.2566290.1236620.5685160.040116
C250.1416720.1309390.6762680.015960
H250.2221750.0496430.6876100.035412
C260.0204710.1942150.7294580.013706
H260.0092810.1652070.7833280.031339
P20.8970240.7023110.6557610.011439
S20.7899080.5371970.6634300.019006
C270.9259170.8132600.7485130.011579
C281.0482780.8471190.8028470.011515
C291.1406870.7829810.7986940.014211
H291.1178840.7013810.7535130.033167
C301.2554490.8186070.8538380.016657
H301.3197890.7655170.8496950.033582
C311.2887700.9221300.9163880.017009
H311.3812020.9502170.9586380.036622
C321.2016220.9841800.9242660.014873
H321.2227191.0616520.9727230.033274
C331.0774940.9462880.8698030.012023
C340.9819351.0030870.8830340.013366
H341.0061071.0795630.9325770.032571
C350.8521840.9592880.8363490.013108
C360.7487451.0094690.8570960.017363
H360.7775731.0862120.9063900.038616
C370.6164200.9600850.8164550.020129
H370.5371320.9968170.8332590.040000
C380.5812110.8579060.7525580.018817
H380.4736650.8146720.7221660.038614
C390.6799760.8109360.7288460.015284
H390.6474860.7296560.6815450.033442
C400.8209150.8609120.7688140.012221
C410.8157960.7468500.5793390.013204
C420.8694870.8644090.5683970.016151
H420.9538080.9352770.6095830.037850
C430.8131650.8919980.5046410.020393
H430.8561460.9831210.4968360.044037
C440.7026860.8031980.4518130.022188
H440.6595590.8257200.4017850.049001
C450.6469680.6863800.4633230.020444
H450.5604720.6157690.4224320.042239
C460.7034640.6583070.5269160.016260
H460.6623130.5684180.5370740.035095
C471.0708640.7249380.6214740.015292
C481.1008470.6239380.5915610.023000
H481.0203170.5349140.5926290.050980
C491.2305490.6370600.5620860.031758
H491.2527840.5580730.5384320.076651
C501.3307990.7511570.5624460.030580
H501.4320830.7628860.5392220.060507
C511.3009090.8522570.5925760.023409
H511.3778420.9411830.5937710.043390
C521.1716080.8395630.6219370.017507
H521.1510370.9188190.6468620.034000
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0105640.0100220.0091490.0041990.0020880.003372
S10.0162290.0105180.0184060.0039840.0030570.005294
C10.0112920.0138420.0091880.0058130.0017680.003417
C20.0116540.0144850.0097750.0064850.0017760.003057
C30.0145300.0170240.0112570.0089010.0018190.003791
H30.0370150.0442600.0274830.0287810.0001570.009463
C40.0150070.0213830.0140550.0106000.0011040.004299
H40.0307210.0458190.0318560.0164800.0048020.010103
C50.0135120.0273580.0180320.0110180.0030580.007508
H50.0218910.0690080.0496080.0231590.0091420.032003
C60.0126180.0242250.0161710.0089790.0041720.007262
H60.0269910.0506520.0350140.0186580.0100870.016427
C70.0113480.0162590.0112340.0062150.0024150.003956
C80.0123080.0167730.0116350.0059910.0031640.005341
H80.0378450.0354410.0251560.0147470.0038930.010262
C90.0118840.0131960.0099020.0048790.0016390.003879
C100.0145840.0170010.0118490.0059970.0016500.006386
H100.0308290.0454840.0288050.0181640.0048320.011361
C110.0149330.0223770.0142350.0074270.0003340.008204
H110.0327560.0543130.0334500.0189920.0034840.019100
C120.0129990.0296420.0156400.0092920.0012790.009966
H120.0278020.0719680.0377130.0220080.0075560.030963
C130.0113790.0236000.0126240.0072720.0018020.007215
H130.0247420.0597160.0317940.0168560.0082430.022530
C140.0107130.0135990.0095940.0050230.0013010.003556
C150.0117200.0119020.0122600.0050440.0030710.004232
C160.0143720.0133050.0200550.0063840.0055790.007506
H160.0308510.0237930.0525090.0110310.0167110.017066
C170.0166590.0141540.0223840.0079830.0044800.007085
H170.0321730.0303010.0513680.0156120.0093300.010171
C180.0156100.0166550.0210990.0091960.0038200.005272
H180.0321180.0360660.0445730.0175650.0076950.008906
C190.0125160.0164150.0183640.0065370.0041380.004436
H190.0322000.0322690.0447510.0136240.0147370.014053
C200.0118210.0129710.0143850.0045960.0034700.004012
H200.0257570.0278270.0388280.0076800.0072150.009943
C210.0129750.0123460.0095240.0051060.0014600.003473
C220.0176550.0172300.0109730.0064210.0010490.005794
H220.0342670.0408470.0274620.0132550.0023540.013215
C230.0221210.0226470.0126280.0077900.0025650.005258
H230.0450370.0470430.0331850.0090490.0050570.017076
C240.0188010.0207630.0155590.0059800.0040610.001729
H240.0429910.0413500.0360060.0116310.0104780.008163
C250.0157880.0155280.0165650.0031380.0013470.002531
H250.0315560.0335330.0411480.0008030.0047400.011507
C260.0148680.0132930.0129570.0032230.0000670.004349
H260.0287660.0316300.0336210.0013660.0011830.012743
P20.0153910.0102140.0087130.0048090.0017000.002301
S20.0283440.0117550.0169180.0032810.0025810.005348
C270.0131280.0123610.0092470.0054090.0017830.002359
C280.0125140.0123310.0097000.0051230.0019820.002413
C290.0152360.0160120.0113860.0080700.0021460.003153
H290.0411390.0328890.0254720.0213160.0009490.005475
C300.0146280.0209130.0144290.0089330.0019200.004440
H300.0293100.0360190.0354160.0116370.0008130.004775
C310.0134140.0220620.0155520.0061900.0004760.002387
H310.0274240.0436380.0388060.0139560.0079050.002933
C320.0139480.0168010.0138690.0040500.0003040.000383
H320.0312470.0363510.0322230.0105180.0015140.004624
C330.0126470.0122010.0112200.0040170.0016200.001610
C340.0150990.0119810.0130160.0052420.0021670.000944
H340.0288350.0341680.0347090.0133820.0014630.001814
C350.0146270.0124960.0122030.0065020.0032910.003320
C360.0185360.0167180.0168350.0103910.0052110.004627
H360.0375480.0377510.0405490.0190930.0079730.006286
C370.0180550.0231060.0192250.0127940.0056130.008041
H370.0350320.0460990.0388690.0240080.0081020.011309
C380.0148190.0249760.0166570.0099210.0029130.007230
H380.0295030.0521610.0341790.0191650.0024200.009783
C390.0136270.0195440.0126800.0068010.0015620.004000
H390.0218820.0438050.0346390.0133600.0013890.005171
C400.0130230.0132490.0103910.0058100.0022230.003383
C410.0159420.0137080.0099630.0055130.0006850.002284
C420.0195980.0149620.0138940.0061930.0004790.004623
H420.0469980.0304150.0361360.0151520.0026340.012528
C430.0253480.0203180.0155130.0111220.0003650.006706
H430.0531130.0394800.0395190.0148750.0042170.020021
C440.0264720.0264960.0135950.0143800.0018460.004005
H440.0570920.0543370.0355720.0242800.0095950.009685
C450.0228460.0239920.0144950.0092410.0044240.000473
H450.0539590.0412700.0314890.0084320.0141110.006009
C460.0189970.0166240.0131600.0053170.0017350.000777
H460.0389860.0288930.0374070.0089780.0045380.005210
C470.0188030.0166040.0104690.0099760.0031890.002958
C480.0301280.0226330.0162400.0181320.0050730.003123
H480.0693640.0320900.0514860.0306890.0146000.006342
C490.0345840.0384370.0222540.0275010.0080690.004031
H490.0864510.0774510.0660500.0668700.0291250.010695
C500.0242200.0472190.0203010.0221720.0075840.006181
H500.0468370.0754220.0592630.0335270.0216000.021158
C510.0169910.0344950.0187410.0100300.0052030.006453
H510.0317540.0553670.0430490.0171990.0094340.008583
C520.0162410.0203070.0159710.0076800.0042870.004312
H520.0266150.0299640.0454210.0044600.0117690.007771
(SPAnH_Neutron) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Refinement on F2816 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.014 w2 = 1/[s2(Fo2)]
wR(F2) = 0.022(Δ/σ)max = 0.001
S = 1.56Δρmax = 0.20 e Å3
41640 reflectionsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.338711 (8)0.550028 (7)0.771169 (5)0.015
S(2)0.790619 (10)0.537314 (7)0.663487 (5)0.021
P(1)0.240530 (3)0.387120 (3)0.786503 (2)0.01
P(2)0.897287 (8)0.702384 (6)0.655782 (4)0.012
C(1)0.171020 (11)0.374959 (10)0.881911 (6)0.011
C(2)0.039149 (12)0.387531 (10)0.891255 (6)0.011
C(3)0.021016 (13)0.439070 (11)0.840370 (6)0.013
C(4)0.151139 (14)0.444526 (12)0.849778 (7)0.016
C(5)0.23241 (3)0.39754 (3)0.909773 (18)0.018
C(6)0.176485 (13)0.353051 (13)0.961978 (8)0.016
C(7)0.038895 (12)0.349042 (11)0.955327 (6)0.012
C(8)0.021304 (12)0.309865 (11)1.011353 (7)0.013
C(9)0.159550 (12)0.313815 (10)1.009075 (6)0.011
C(10)0.224312 (13)0.287354 (11)1.072641 (7)0.014
C(11)0.361304 (14)0.295536 (13)1.073724 (7)0.016
C(12)0.44078 (3)0.33228 (3)1.010645 (18)0.018
C(13)0.381478 (12)0.356715 (12)0.948084 (7)0.015
C(14)0.237514 (11)0.347349 (10)0.943789 (6)0.011
C(15)0.347441 (12)0.296698 (10)0.767150 (6)0.011
C(16)0.295337 (13)0.177707 (11)0.775858 (8)0.015
C(17)0.375680 (14)0.108212 (11)0.757685 (8)0.016
C(18)0.507357 (14)0.156323 (12)0.729295 (8)0.017
C(19)0.558964 (13)0.274192 (12)0.720095 (7)0.015
C(20)0.479731 (12)0.345050 (10)0.739673 (7)0.013
C(21)0.084035 (12)0.298658 (10)0.715629 (6)0.011
C(22)0.067442 (14)0.337645 (12)0.647453 (7)0.015
C(23)0.054621 (16)0.274528 (14)0.594361 (8)0.019
C(24)0.15935 (3)0.17207 (3)0.609066 (18)0.019
C(25)0.141679 (14)0.130927 (12)0.676270 (8)0.017
C(26)0.020478 (13)0.194200 (11)0.729466 (7)0.014
C(27)0.925902 (12)0.813232 (10)0.748495 (6)0.011
C(28)1.048265 (12)0.847136 (10)0.802854 (6)0.011
C(29)1.140706 (13)0.782958 (11)0.798686 (7)0.013
C(30)1.255452 (14)0.818603 (13)0.853823 (7)0.016
C(31)1.288816 (14)0.922165 (13)0.916395 (8)0.017
C(32)1.201645 (13)0.984188 (12)0.924286 (7)0.016
C(33)1.077532 (12)0.946291 (10)0.869814 (6)0.012
C(34)0.981936 (13)1.003079 (10)0.883040 (7)0.013
C(35)0.852176 (13)0.959296 (10)0.836354 (7)0.012
C(36)0.748732 (15)1.009493 (12)0.857105 (8)0.016
C(37)0.616414 (15)0.960099 (14)0.816460 (8)0.018
C(38)0.581201 (14)0.857874 (14)0.752545 (8)0.018
C(39)0.679938 (13)0.810907 (12)0.728820 (7)0.015
C(40)0.820902 (12)0.860896 (10)0.768805 (6)0.012
C(41)0.815810 (13)0.746839 (10)0.579337 (6)0.013
C(42)0.869502 (15)0.864431 (12)0.568404 (7)0.016
C(43)0.81295 (4)0.89185 (3)0.504652 (18)0.019
C(44)0.70260 (4)0.80308 (3)0.451916 (18)0.021
C(45)0.64720 (4)0.68639 (3)0.463448 (18)0.021
C(46)0.70364 (3)0.65819 (3)0.526985 (17)0.017
C(47)1.07130 (3)0.72516 (3)0.621509 (15)0.014
C(48)1.10160 (4)0.62439 (3)0.591598 (18)0.021
C(49)1.23142 (4)0.63786 (4)0.56214 (2)0.028
C(50)1.33138 (4)0.75184 (4)0.56244 (2)0.028
C(51)1.30124 (3)0.85266 (4)0.592615 (19)0.023
C(52)1.17196 (3)0.83986 (3)0.621981 (17)0.017
H(3)0.0399430.4788410.7955760.029
H(4)0.1922290.4871640.8115660.031
H(5)0.3351820.403870.915160.041
H(6)0.2306580.3228881.0114890.035
H(8)0.0404970.2797011.0590610.03
H(10)0.1634190.2652421.1214920.032
H(11)0.4124440.2799841.1233820.035
H(12)0.5521250.3449321.0140510.041
H(13)0.4460320.3905170.9033270.035
H(16)0.193750.1389960.7982750.035
H(17)0.3348670.015960.7659260.035
H(18)0.5700430.1018810.7154290.037
H(19)0.6610860.311740.6979690.033
H(20)0.5206520.4378130.7333010.028
H(22)0.1479840.4189560.6374670.033
H(23)0.0683330.306370.5419690.041
H(24)0.2555610.1245030.5686980.042
H(25)0.2214250.0496920.6871910.036
H(26)0.0109640.1650080.7833490.033
H(29)1.1173320.7009310.7537970.03
H(30)1.3202660.7655320.8501560.033
H(31)1.3815490.9502080.9591650.037
H(32)1.2208481.0617840.9724390.033
H(34)1.006781.0809330.9323570.03
H(36)0.7778441.0867060.9071750.033
H(37)0.5358480.9958080.8329590.037
H(38)0.4743480.8151090.7227440.037
H(39)0.6486810.7299770.6826690.033
H(42)0.9541440.9364820.6090780.035
H(43)0.8560050.9839060.497240.043
H(44)0.6600120.8258610.4023330.042
H(45)0.5613920.616620.4231750.04
H(46)0.6610720.567550.5366820.035
H(48)1.0236030.535930.5917090.039
H(49)1.2533070.558430.5383180.056
H(50)1.432930.7632220.5395460.055
H(51)1.3785640.9421460.5938420.044
H(52)1.1527450.9200220.6470610.034
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.016450 (12)0.010793 (10)0.018673 (12)0.004081 (9)0.003064 (9)0.005350 (8)
S(2)0.02909 (4)0.01212 (3)0.01726 (3)0.00352 (3)0.00259 (3)0.00547 (2)
P(1)0.010762 (10)0.010257 (9)0.009370 (9)0.004294 (8)0.002103 (7)0.003417 (7)
P(2)0.015565 (12)0.010454 (10)0.008939 (9)0.004905 (9)0.001727 (8)0.002361 (7)
C(1)0.01114 (3)0.01384 (4)0.00902 (3)0.00592 (3)0.00182 (2)0.00343 (3)
C(2)0.01149 (3)0.01429 (3)0.00965 (3)0.00641 (3)0.00184 (3)0.00307 (3)
C(3)0.01438 (4)0.01697 (4)0.01110 (3)0.00893 (3)0.00175 (3)0.00382 (3)
C(4)0.01481 (4)0.02127 (5)0.01388 (4)0.01054 (4)0.00119 (3)0.00436 (3)
C(5)0.01322 (4)0.02739 (6)0.01787 (4)0.01096 (4)0.00312 (3)0.00761 (4)
C(6)0.01232 (4)0.02414 (5)0.01604 (4)0.00893 (4)0.00422 (3)0.00725 (4)
C(7)0.01121 (3)0.01621 (4)0.01103 (3)0.00621 (3)0.00248 (3)0.00403 (3)
C(8)0.01208 (3)0.01669 (4)0.01143 (3)0.00593 (3)0.00315 (3)0.00531 (3)
C(9)0.01169 (3)0.01319 (3)0.00971 (3)0.00488 (3)0.00171 (3)0.00392 (3)
C(10)0.01442 (4)0.01695 (4)0.01164 (3)0.00598 (3)0.00161 (3)0.00642 (3)
C(11)0.01474 (4)0.02228 (5)0.01404 (4)0.00740 (4)0.00040 (3)0.00826 (4)
C(12)0.01287 (4)0.02952 (6)0.01544 (4)0.00926 (4)0.00134 (3)0.01001 (4)
C(13)0.01111 (3)0.02350 (5)0.01253 (4)0.00727 (4)0.00180 (3)0.00718 (3)
C(14)0.01055 (3)0.01339 (3)0.00942 (3)0.00493 (3)0.00129 (3)0.00358 (3)
C(15)0.01150 (3)0.01166 (3)0.01221 (3)0.00496 (3)0.00315 (3)0.00428 (3)
C(16)0.01416 (4)0.01304 (4)0.01996 (4)0.00627 (3)0.00558 (3)0.00744 (3)
C(17)0.01644 (4)0.01396 (4)0.02230 (5)0.00794 (4)0.00456 (4)0.00704 (3)
C(18)0.01540 (4)0.01646 (4)0.02092 (5)0.00906 (4)0.00384 (3)0.00526 (4)
C(19)0.01237 (4)0.01612 (4)0.01831 (4)0.00650 (3)0.00417 (3)0.00442 (3)
C(20)0.01159 (3)0.01286 (3)0.01423 (4)0.00453 (3)0.00346 (3)0.00394 (3)
C(21)0.01279 (3)0.01217 (3)0.00934 (3)0.00494 (3)0.00142 (3)0.00348 (3)
C(22)0.01744 (4)0.01711 (4)0.01081 (3)0.00638 (4)0.00103 (3)0.00577 (3)
C(23)0.02184 (5)0.02249 (5)0.01247 (4)0.00762 (4)0.00263 (4)0.00528 (4)
C(24)0.01867 (5)0.02055 (5)0.01537 (4)0.00588 (4)0.00411 (4)0.00172 (4)
C(25)0.01553 (4)0.01538 (4)0.01638 (4)0.00298 (4)0.00143 (3)0.00253 (3)
C(26)0.01465 (4)0.01315 (4)0.01281 (4)0.00309 (3)0.00004 (3)0.00438 (3)
C(27)0.01287 (4)0.01223 (3)0.00912 (3)0.00540 (3)0.00172 (3)0.00222 (3)
C(28)0.01233 (3)0.01218 (3)0.00951 (3)0.00503 (3)0.00189 (3)0.00234 (3)
C(29)0.01501 (4)0.01587 (4)0.01130 (3)0.00812 (3)0.00213 (3)0.00312 (3)
C(30)0.01451 (4)0.02069 (5)0.01419 (4)0.00889 (4)0.00186 (3)0.00428 (3)
C(31)0.01327 (4)0.02182 (5)0.01538 (4)0.00608 (4)0.00056 (3)0.00219 (4)
C(32)0.01374 (4)0.01664 (4)0.01368 (4)0.00394 (3)0.00042 (3)0.00026 (3)
C(33)0.01250 (3)0.01202 (3)0.01101 (3)0.00401 (3)0.00155 (3)0.00141 (3)
C(34)0.01485 (4)0.01189 (3)0.01282 (4)0.00517 (3)0.00218 (3)0.00090 (3)
C(35)0.01445 (4)0.01232 (3)0.01198 (3)0.00647 (3)0.00318 (3)0.00313 (3)
C(36)0.01834 (4)0.01657 (4)0.01673 (4)0.01042 (4)0.00525 (3)0.00457 (3)
C(37)0.01785 (5)0.02293 (5)0.01905 (5)0.01275 (4)0.00555 (4)0.00788 (4)
C(38)0.01469 (4)0.02475 (5)0.01642 (4)0.00985 (4)0.00286 (3)0.00708 (4)
C(39)0.01330 (4)0.01943 (4)0.01255 (4)0.00668 (4)0.00144 (3)0.00391 (3)
C(40)0.01281 (4)0.01303 (3)0.01031 (3)0.00575 (3)0.00221 (3)0.00332 (3)
C(41)0.01579 (4)0.01341 (4)0.00983 (3)0.00538 (3)0.00054 (3)0.00224 (3)
C(42)0.01943 (5)0.01476 (4)0.01370 (4)0.00607 (4)0.00056 (3)0.00462 (3)
C(43)0.02512 (6)0.02012 (5)0.01531 (4)0.01097 (4)0.00023 (4)0.00665 (4)
C(44)0.02623 (6)0.02621 (6)0.01343 (4)0.01419 (5)0.00191 (4)0.00396 (4)
C(45)0.02271 (5)0.02372 (5)0.01439 (4)0.00912 (5)0.00450 (4)0.00046 (4)
C(46)0.01878 (5)0.01648 (4)0.01297 (4)0.00523 (4)0.00178 (3)0.00074 (3)
C(47)0.01864 (4)0.01635 (4)0.01047 (3)0.00995 (4)0.00323 (3)0.00295 (3)
C(48)0.02989 (6)0.02247 (5)0.01613 (4)0.01809 (5)0.00502 (4)0.00306 (4)
C(49)0.03451 (8)0.03839 (9)0.02217 (6)0.02759 (8)0.00818 (5)0.00402 (6)
C(50)0.02403 (6)0.04713 (10)0.02014 (5)0.02210 (7)0.00755 (5)0.00614 (6)
C(51)0.01681 (5)0.03436 (7)0.01864 (5)0.01011 (5)0.00530 (4)0.00636 (5)
C(52)0.01609 (4)0.02006 (5)0.01587 (4)0.00760 (4)0.00431 (3)0.00429 (3)
H(3)0.034590.0365730.0254120.019590.0095940.015894
H(4)0.0322330.0418830.0296480.022510.0045450.016857
H(5)0.0262250.0679060.0457110.0290210.01290.026247
H(6)0.0272320.0541870.0335940.0195910.0145590.022798
H(8)0.0265870.0417520.0267050.0149260.0109250.017441
H(10)0.0316980.0447520.0247760.0134310.0088010.018666
H(11)0.0325160.0558390.0263440.0213940.0006070.01973
H(12)0.0216430.0712050.0380460.0207170.0051920.026604
H(13)0.021870.0624490.0257050.0160660.0076510.022495
H(16)0.0276950.0303210.0531150.0121550.0187290.021646
H(17)0.0344610.0254660.0526040.0144460.0124170.018406
H(18)0.0314050.0329760.054990.0208350.0116580.012483
H(19)0.0237540.0316280.0475960.0115660.0144350.011984
H(20)0.0261450.0211750.0374280.0072940.0094590.009143
H(22)0.0338550.0329090.0284060.0037220.0004210.016274
H(23)0.0463260.049760.0277770.0141230.0058160.018842
H(24)0.0344380.0438570.0347810.0045180.0136850.004513
H(25)0.0301440.0293570.0360910.0026350.0049060.010362
H(26)0.0348310.0349110.0248970.0029390.0026950.016774
H(29)0.0357920.0287640.0259290.0186970.0013090.001318
H(30)0.0304420.0404660.0360240.0226970.0014770.007545
H(31)0.0264110.0474610.0306630.0127710.0090810.000207
H(32)0.0308160.0319940.0288180.0108590.0063060.006477
H(34)0.0344470.0256410.0262030.0129820.000360.004185
H(36)0.0359110.0304060.0353340.0192830.0052990.00145
H(37)0.0332270.0460980.0421360.0271670.0082320.008871
H(38)0.0226760.0485460.036390.014480.0019410.00441
H(39)0.0285170.0353810.0275710.0110670.0013920.004105
H(42)0.0383040.0234070.0342950.0034730.0043550.005109
H(43)0.0450040.0365970.0356570.007340.0171130.00001
H(44)0.0522890.0460040.0294530.0210740.0082550.011143
H(45)0.0517330.027730.0401920.011460.0030030.015368
H(46)0.0359980.0265120.0344440.0042030.0099620.006795
H(48)0.0520420.0258370.0425770.0201350.0117080.006349
H(49)0.0659470.0573180.0620070.0453590.020260.007058
H(50)0.0387240.085310.0520560.0347120.0208710.014742
H(51)0.0283090.0483320.048970.0067570.0128680.009404
H(52)0.032380.0254650.0456690.0123630.0114720.006685
Geometric parameters (Å, º) top
S(1)—P(1)1.9551 (1)C(24)—H(24)1.0840 (3)
S(2)—P(2)1.9484 (1)C(25)—C(26)1.3903 (2)
P(1)—C(1)1.8275 (1)C(25)—H(25)1.0830 (1)
P(1)—C(15)1.8248 (1)C(26)—H(26)1.0820 (1)
P(1)—C(21)1.8249 (1)C(27)—C(28)1.4243 (2)
P(2)—C(27)1.8279 (1)C(27)—C(40)1.4242 (2)
P(2)—C(41)1.8278 (1)C(28)—C(29)1.4372 (2)
P(2)—C(47)1.8261 (3)C(28)—C(33)1.4407 (1)
C(1)—C(2)1.4226 (1)C(29)—C(30)1.3716 (2)
C(1)—C(14)1.4213 (1)C(29)—H(29)1.0870 (1)
C(2)—C(3)1.4341 (2)C(30)—C(31)1.4239 (2)
C(2)—C(7)1.4365 (1)C(30)—H(30)1.0870 (1)
C(3)—C(4)1.3685 (2)C(31)—C(32)1.3683 (2)
C(3)—H(3)1.0850 (1)C(31)—H(31)1.0910 (1)
C(4)—C(5)1.4239 (3)C(32)—C(33)1.4313 (1)
C(4)—H(4)1.0890 (1)C(32)—H(32)1.0880 (1)
C(5)—C(6)1.3641 (3)C(33)—C(34)1.3988 (2)
C(5)—H(5)1.0870 (3)C(34)—C(35)1.3960 (2)
C(6)—C(7)1.4322 (2)C(34)—H(34)1.0940 (1)
C(6)—H(6)1.0850 (1)C(35)—C(36)1.4315 (2)
C(7)—C(8)1.3939 (2)C(35)—C(40)1.4392 (2)
C(8)—C(9)1.3974 (2)C(36)—C(37)1.3663 (2)
C(8)—H(8)1.0920 (1)C(36)—H(36)1.0930 (1)
C(9)—C(10)1.4272 (2)C(37)—C(38)1.4250 (2)
C(9)—C(14)1.4385 (1)C(37)—H(37)1.0890 (1)
C(10)—C(11)1.3653 (2)C(38)—C(39)1.3728 (2)
C(10)—H(10)1.0810 (1)C(38)—H(38)1.0830 (1)
C(11)—C(12)1.4228 (3)C(39)—C(40)1.4343 (2)
C(11)—H(11)1.0840 (1)C(39)—H(39)1.0810 (1)
C(12)—C(13)1.3701 (3)C(41)—C(42)1.3984 (2)
C(12)—H(12)1.0880 (3)C(41)—C(46)1.3969 (3)
C(13)—C(14)1.4315 (2)C(42)—C(43)1.3935 (3)
C(13)—H(13)1.0760 (1)C(42)—H(42)1.0870 (1)
C(15)—C(16)1.4012 (2)C(43)—C(44)1.3912 (5)
C(15)—C(20)1.3957 (1)C(43)—H(43)1.0880 (3)
C(16)—C(17)1.3925 (2)C(44)—C(45)1.3921 (5)
C(16)—H(16)1.0850 (1)C(44)—H(44)1.0870 (3)
C(17)—C(18)1.3974 (2)C(45)—C(46)1.3952 (4)
C(17)—H(17)1.0950 (1)C(45)—H(45)1.0790 (3)
C(18)—C(19)1.3913 (2)C(46)—H(46)1.0860 (3)
C(18)—H(18)1.0880 (1)C(47)—C(48)1.3949 (4)
C(19)—C(20)1.3995 (2)C(47)—C(52)1.4001 (4)
C(19)—H(19)1.0850 (1)C(48)—C(49)1.3957 (5)
C(20)—H(20)1.0900 (1)C(48)—H(48)1.0830 (4)
C(21)—C(22)1.3929 (1)C(49)—C(50)1.3918 (6)
C(21)—C(26)1.3996 (2)C(49)—H(49)1.0890 (4)
C(22)—C(23)1.3951 (2)C(50)—C(51)1.3955 (5)
C(22)—H(22)1.0810 (1)C(50)—H(50)1.0890 (4)
C(23)—C(24)1.3899 (4)C(51)—C(52)1.3914 (4)
C(23)—H(23)1.0860 (1)C(51)—H(51)1.0850 (4)
C(24)—C(25)1.3954 (3)C(52)—H(52)1.0870 (3)
S(1)—P(1)—C(1)116.179 (4)C(24)—C(25)—C(26)119.840 (16)
S(1)—P(1)—C(15)112.518 (4)C(24)—C(25)—H(25)120.507 (17)
S(1)—P(1)—C(21)113.053 (4)C(26)—C(25)—H(25)119.653 (12)
C(1)—P(1)—C(15)109.008 (5)C(21)—C(26)—C(25)120.212 (11)
C(1)—P(1)—C(21)103.085 (5)C(21)—C(26)—H(26)120.386 (11)
C(15)—P(1)—C(21)101.652 (5)C(25)—C(26)—H(26)119.291 (11)
S(2)—P(2)—C(27)113.940 (5)P(2)—C(27)—C(28)120.614 (9)
S(2)—P(2)—C(41)112.796 (6)P(2)—C(27)—C(40)119.734 (8)
S(2)—P(2)—C(47)112.922 (10)C(28)—C(27)—C(40)119.547 (10)
C(27)—P(2)—C(41)108.129 (6)C(27)—C(28)—C(29)124.007 (10)
C(27)—P(2)—C(47)107.110 (10)C(27)—C(28)—C(33)119.015 (10)
C(41)—P(2)—C(47)101.001 (10)C(29)—C(28)—C(33)116.821 (10)
P(1)—C(1)—C(2)116.811 (8)C(28)—C(29)—C(30)121.317 (11)
P(1)—C(1)—C(14)123.439 (8)C(28)—C(29)—H(29)120.612 (11)
C(2)—C(1)—C(14)119.650 (9)C(30)—C(29)—H(29)117.945 (11)
C(1)—C(2)—C(3)123.465 (10)C(29)—C(30)—C(31)121.053 (12)
C(1)—C(2)—C(7)119.444 (10)C(29)—C(30)—H(30)119.168 (12)
C(3)—C(2)—C(7)117.083 (10)C(31)—C(30)—H(30)119.766 (12)
C(2)—C(3)—C(4)121.229 (11)C(30)—C(31)—C(32)119.805 (11)
C(2)—C(3)—H(3)119.513 (10)C(30)—C(31)—H(31)120.132 (13)
C(4)—C(3)—H(3)119.176 (11)C(32)—C(31)—H(31)120.028 (12)
C(3)—C(4)—C(5)121.068 (16)C(31)—C(32)—C(33)120.540 (11)
C(3)—C(4)—H(4)119.469 (12)C(31)—C(32)—H(32)122.306 (8)
C(5)—C(4)—H(4)119.451 (16)C(33)—C(32)—H(32)117.128 (7)
C(4)—C(5)—C(6)119.70 (2)C(28)—C(33)—C(32)120.189 (10)
C(4)—C(5)—H(5)118.59 (3)C(28)—C(33)—C(34)119.865 (11)
C(6)—C(5)—H(5)121.58 (3)C(32)—C(33)—C(34)119.912 (10)
C(5)—C(6)—C(7)120.692 (16)C(33)—C(34)—C(35)121.185 (11)
C(5)—C(6)—H(6)122.433 (16)C(33)—C(34)—H(34)119.690 (11)
C(7)—C(6)—H(6)116.823 (11)C(35)—C(34)—H(34)119.072 (11)
C(2)—C(7)—C(6)119.946 (11)C(34)—C(35)—C(36)120.096 (11)
C(2)—C(7)—C(8)119.511 (10)C(34)—C(35)—C(40)119.769 (11)
C(6)—C(7)—C(8)120.535 (10)C(36)—C(35)—C(40)120.103 (11)
C(7)—C(8)—C(9)121.248 (10)C(35)—C(36)—C(37)120.678 (12)
C(7)—C(8)—H(8)118.317 (10)C(35)—C(36)—H(36)118.101 (12)
C(9)—C(8)—H(8)120.374 (10)C(37)—C(36)—H(36)121.203 (12)
C(8)—C(9)—C(10)119.790 (10)C(36)—C(37)—C(38)119.668 (12)
C(8)—C(9)—C(14)120.059 (10)C(36)—C(37)—H(37)121.268 (14)
C(10)—C(9)—C(14)120.133 (10)C(38)—C(37)—H(37)119.042 (13)
C(9)—C(10)—C(11)121.118 (11)C(37)—C(38)—C(39)121.102 (12)
C(9)—C(10)—H(10)117.906 (11)C(37)—C(38)—H(38)119.747 (13)
C(11)—C(10)—H(10)120.896 (11)C(39)—C(38)—H(38)119.140 (14)
C(10)—C(11)—C(12)119.177 (15)C(38)—C(39)—C(40)121.225 (12)
C(10)—C(11)—H(11)121.227 (12)C(38)—C(39)—H(39)119.590 (12)
C(12)—C(11)—H(11)119.485 (16)C(40)—C(39)—H(39)118.950 (11)
C(11)—C(12)—C(13)121.32 (2)C(27)—C(40)—C(35)119.265 (10)
C(11)—C(12)—H(12)118.73 (2)C(27)—C(40)—C(39)123.578 (10)
C(13)—C(12)—H(12)119.89 (3)C(35)—C(40)—C(39)117.010 (11)
C(12)—C(13)—C(14)121.427 (16)P(2)—C(41)—C(42)121.810 (9)
C(12)—C(13)—H(13)119.767 (16)P(2)—C(41)—C(46)118.461 (15)
C(14)—C(13)—H(13)118.623 (10)C(42)—C(41)—C(46)119.548 (17)
C(1)—C(14)—C(9)118.882 (10)C(41)—C(42)—C(43)119.925 (17)
C(1)—C(14)—C(13)124.248 (10)C(41)—C(42)—H(42)121.688 (11)
C(9)—C(14)—C(13)116.783 (10)C(43)—C(42)—H(42)118.382 (17)
P(1)—C(15)—C(16)120.776 (8)C(42)—C(43)—C(44)120.44 (3)
P(1)—C(15)—C(20)119.392 (8)C(42)—C(43)—H(43)118.82 (3)
C(16)—C(15)—C(20)119.758 (11)C(44)—C(43)—H(43)120.74 (3)
C(15)—C(16)—C(17)120.121 (11)C(43)—C(44)—C(45)119.77 (3)
C(15)—C(16)—H(16)120.916 (11)C(43)—C(44)—H(44)119.53 (3)
C(17)—C(16)—H(16)118.941 (11)C(45)—C(44)—H(44)120.70 (3)
C(16)—C(17)—C(18)120.032 (11)C(44)—C(45)—C(46)120.09 (3)
C(16)—C(17)—H(17)119.466 (12)C(44)—C(45)—H(45)120.65 (3)
C(18)—C(17)—H(17)120.502 (12)C(46)—C(45)—H(45)119.25 (3)
C(17)—C(18)—C(19)119.973 (11)C(41)—C(46)—C(45)120.20 (3)
C(17)—C(18)—H(18)119.812 (12)C(41)—C(46)—H(46)119.05 (3)
C(19)—C(18)—H(18)120.206 (12)C(45)—C(46)—H(46)120.75 (3)
C(18)—C(19)—C(20)120.172 (11)P(2)—C(47)—C(48)118.44 (2)
C(18)—C(19)—H(19)120.137 (11)P(2)—C(47)—C(52)121.89 (2)
C(20)—C(19)—H(19)119.691 (11)C(48)—C(47)—C(52)119.63 (3)
C(15)—C(20)—C(19)119.928 (11)C(47)—C(48)—C(49)120.16 (3)
C(15)—C(20)—H(20)119.785 (11)C(47)—C(48)—H(48)119.31 (3)
C(19)—C(20)—H(20)120.286 (10)C(49)—C(48)—H(48)120.53 (3)
P(1)—C(21)—C(22)119.123 (9)C(48)—C(49)—C(50)120.22 (3)
P(1)—C(21)—C(26)121.182 (8)C(48)—C(49)—H(49)119.45 (4)
C(22)—C(21)—C(26)119.680 (11)C(50)—C(49)—H(49)120.32 (4)
C(21)—C(22)—C(23)120.052 (12)C(49)—C(50)—C(51)119.60 (3)
C(21)—C(22)—H(22)119.294 (11)C(49)—C(50)—H(50)120.74 (4)
C(23)—C(22)—H(22)120.610 (11)C(51)—C(50)—H(50)119.66 (4)
C(22)—C(23)—C(24)120.063 (16)C(50)—C(51)—C(52)120.47 (3)
C(22)—C(23)—H(23)119.852 (13)C(50)—C(51)—H(51)120.45 (3)
C(24)—C(23)—H(23)120.079 (17)C(52)—C(51)—H(51)119.08 (3)
C(23)—C(24)—C(25)120.12 (2)C(47)—C(52)—C(51)119.91 (3)
C(23)—C(24)—H(24)120.06 (3)C(47)—C(52)—H(52)121.12 (3)
C(25)—C(24)—H(24)119.81 (3)C(51)—C(52)—H(52)118.93 (3)
(SPANH_Neutron_Data) top
Crystal data top
C26H19PSV = 1975.0 (9) Å3
Mr = 394.44Z = 4
Triclinic, P1F(000) = 824
a = 10.227 (2) ÅDx = 1.327 Mg m3
b = 12.324 (3) ÅNeutrons radiation
c = 17.353 (4) ŵ = 0.04 mm1
α = 101.55 (3)°T = 100 K
β = 91.23 (3)°Block, yellow
γ = 112.04 (3)°1.0 × 0.8 × 0.7 mm
Data collection top
Anger camera modules
diffractometer
9574 reflections with I > 2σ(I)
Radiation source: TOPAZ time-of-flight Laue diffractometerRint = 0.107
Absorption correction: multi-scan
Mantid
θmax = 30.5°, θmin = 2.6°
h = 1414
43479 measured reflectionsk = 1717
10892 independent reflectionsl = 2424
Refinement top
Refinement on F2847 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.071 w2 = 1/[s2(Fo2)]
wR(F2) = 0.114(Δ/σ)max < 0.001
S = 1.63Δρmax = 0.28 e Å3
45261 reflectionsΔρmin = 0.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.1612 (2)0.05007 (18)0.72893 (13)0.013
S(2)0.7102 (3)0.9631 (2)0.83617 (15)0.019
P(1)0.25939 (11)0.11307 (10)0.71351 (7)0.008
P(2)0.60295 (12)0.79771 (10)0.84422 (7)0.01
C(1)0.32910 (9)0.12517 (8)0.61819 (5)0.009
C(2)0.46090 (9)0.11254 (8)0.60871 (5)0.01
C(3)0.52116 (10)0.06096 (8)0.65957 (5)0.011
C(4)0.65114 (10)0.05545 (9)0.65007 (6)0.014
C(5)0.73227 (10)0.10206 (9)0.59012 (6)0.016
C(6)0.67637 (10)0.14681 (9)0.53793 (6)0.015
C(7)0.53915 (9)0.15123 (8)0.54472 (5)0.011
C(8)0.47871 (9)0.19012 (8)0.48878 (5)0.011
C(9)0.34059 (9)0.18630 (8)0.49098 (5)0.01
C(10)0.27582 (10)0.21264 (8)0.42734 (6)0.012
C(11)0.13902 (10)0.20446 (9)0.42609 (6)0.014
C(12)0.05943 (10)0.16769 (9)0.48914 (6)0.016
C(13)0.11841 (9)0.14350 (9)0.55202 (6)0.013
C(14)0.26245 (9)0.15266 (8)0.55623 (5)0.009
C(15)0.15254 (9)0.20320 (8)0.73288 (5)0.009
C(16)0.20474 (10)0.32223 (8)0.72413 (6)0.013
C(17)0.12435 (10)0.39182 (8)0.74226 (6)0.014
C(18)0.00733 (10)0.34377 (9)0.77062 (6)0.015
C(19)0.05872 (10)0.22601 (8)0.78001 (6)0.013
C(20)0.02022 (9)0.15496 (8)0.76026 (5)0.011
C(21)0.41613 (9)0.20139 (8)0.78438 (5)0.01
C(22)0.43249 (10)0.16225 (8)0.85264 (6)0.013
C(23)0.55464 (11)0.22533 (9)0.90565 (6)0.017
C(24)0.65967 (11)0.32801 (9)0.89076 (6)0.017
C(25)0.64175 (10)0.36927 (9)0.82368 (6)0.015
C(26)0.52068 (10)0.30578 (8)0.77043 (6)0.012
C(27)0.57415 (9)0.68665 (8)0.75143 (5)0.009
C(28)0.45192 (9)0.65298 (8)0.69711 (5)0.01
C(29)0.35939 (10)0.71696 (8)0.70132 (5)0.012
C(30)0.24468 (10)0.68154 (9)0.64623 (6)0.014
C(31)0.21119 (10)0.57777 (9)0.58364 (6)0.016
C(32)0.29854 (10)0.51589 (8)0.57586 (6)0.014
C(33)0.42243 (9)0.55344 (8)0.63027 (5)0.011
C(34)0.51792 (10)0.49697 (8)0.61697 (6)0.012
C(35)0.64795 (9)0.54067 (8)0.66369 (5)0.011
C(36)0.75123 (10)0.49059 (8)0.64284 (6)0.014
C(37)0.88353 (10)0.53986 (9)0.68367 (6)0.016
C(38)0.91866 (10)0.64222 (9)0.74743 (6)0.016
C(39)0.82029 (10)0.68918 (9)0.77111 (6)0.013
C(40)0.67896 (9)0.63920 (8)0.73120 (5)0.01
C(41)0.68421 (9)0.75305 (8)0.92054 (5)0.011
C(42)0.79661 (10)0.84166 (9)0.97314 (6)0.015
C(43)0.85302 (11)0.81386 (9)1.03671 (6)0.019
C(44)0.79739 (11)0.69685 (10)1.04832 (6)0.019
C(45)0.68680 (11)0.60804 (9)0.99528 (6)0.017
C(46)0.63049 (10)0.63544 (8)0.93154 (6)0.014
C(47)0.42908 (10)0.77510 (8)0.87845 (5)0.012
C(48)0.39902 (12)0.87586 (10)0.90844 (6)0.019
C(49)0.26958 (13)0.86312 (11)0.93797 (7)0.026
C(50)0.16915 (12)0.74852 (12)0.93757 (7)0.026
C(51)0.19908 (11)0.64772 (11)0.90751 (6)0.021
C(52)0.32823 (10)0.66028 (9)0.87797 (6)0.015
H(3)0.4611 (2)0.0215 (2)0.70474 (13)0.027
H(4)0.6921 (2)0.0132 (2)0.68867 (14)0.029
H(5)0.8365 (2)0.0986 (3)0.58543 (16)0.039
H(6)0.7331 (2)0.1785 (2)0.48954 (15)0.033
H(8)0.5381 (2)0.2190 (2)0.44001 (13)0.027
H(10)0.3367 (2)0.2352 (2)0.37851 (13)0.03
H(11)0.0886 (2)0.2213 (2)0.37672 (14)0.033
H(12)0.0520 (2)0.1547 (3)0.48567 (16)0.038
H(13)0.0528 (2)0.1109 (2)0.59676 (14)0.033
H(16)0.3065 (2)0.3608 (2)0.70189 (15)0.033
H(17)0.1647 (2)0.4840 (2)0.73386 (16)0.033
H(18)0.0709 (2)0.3974 (2)0.78467 (16)0.035
H(19)0.1613 (2)0.1883 (2)0.80155 (15)0.031
H(20)0.0208 (2)0.06212 (18)0.76649 (14)0.026
H(22)0.3511 (2)0.0811 (2)0.86226 (14)0.031
H(23)0.5684 (3)0.1935 (2)0.95808 (15)0.039
H(24)0.7553 (3)0.3756 (2)0.93157 (16)0.04
H(25)0.7223 (2)0.4496 (2)0.81211 (15)0.034
H(26)0.5101 (2)0.3361 (2)0.71716 (13)0.031
H(29)0.3833 (2)0.79903 (19)0.74630 (13)0.027
H(30)0.1811 (2)0.7356 (2)0.64997 (14)0.031
H(31)0.1185 (2)0.5500 (2)0.54095 (15)0.035
H(32)0.2771 (2)0.4383 (2)0.52735 (14)0.031
H(34)0.4940 (2)0.42065 (19)0.56664 (13)0.028
H(36)0.7221 (2)0.4132 (2)0.59281 (15)0.031
H(37)0.9628 (3)0.5030 (2)0.66634 (15)0.035
H(38)1.0254 (2)0.6850 (2)0.77725 (15)0.034
H(39)0.8529 (2)0.7692 (2)0.81804 (14)0.031
H(42)0.8394 (2)0.93211 (19)0.96299 (15)0.033
H(43)0.9393 (3)0.8830 (2)1.07806 (16)0.041
H(44)0.8405 (3)0.6755 (2)1.09840 (16)0.039
H(45)0.6446 (3)0.5169 (2)1.00307 (16)0.038
H(46)0.5459 (3)0.5643 (2)0.89045 (15)0.033
H(48)0.4771 (3)0.9640 (2)0.90765 (16)0.037
H(49)0.2476 (3)0.9426 (3)0.9615 (2)0.054
H(50)0.0677 (3)0.7382 (3)0.96034 (19)0.053
H(51)0.1211 (3)0.5583 (2)0.90568 (17)0.042
H(52)0.3489 (2)0.5806 (2)0.85383 (15)0.032
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.0158 (9)0.0071 (8)0.0160 (11)0.0027 (7)0.0020 (7)0.0043 (7)
S(2)0.0263 (12)0.0100 (9)0.0160 (12)0.0017 (9)0.0028 (9)0.0054 (8)
P(1)0.0099 (4)0.0081 (4)0.0078 (5)0.0033 (4)0.0011 (3)0.0029 (3)
P(2)0.0148 (5)0.0085 (5)0.0073 (5)0.0039 (4)0.0012 (4)0.0019 (4)
C(1)0.0104 (4)0.0113 (4)0.0070 (4)0.0045 (3)0.0015 (3)0.0029 (3)
C(2)0.0107 (4)0.0116 (4)0.0083 (4)0.0052 (3)0.0015 (3)0.0025 (3)
C(3)0.0133 (4)0.0136 (4)0.0094 (4)0.0076 (3)0.0015 (3)0.0032 (3)
C(4)0.0135 (4)0.0183 (4)0.0124 (5)0.0090 (3)0.0005 (3)0.0037 (3)
C(5)0.0122 (4)0.0241 (5)0.0157 (5)0.0095 (4)0.0026 (3)0.0064 (4)
C(6)0.0105 (4)0.0209 (5)0.0145 (5)0.0071 (4)0.0037 (3)0.0064 (4)
C(7)0.0101 (4)0.0135 (4)0.0090 (4)0.0048 (3)0.0021 (3)0.0031 (3)
C(8)0.0113 (4)0.0140 (4)0.0097 (4)0.0048 (3)0.0028 (3)0.0048 (3)
C(9)0.0109 (4)0.0108 (4)0.0076 (4)0.0038 (3)0.0013 (3)0.0034 (3)
C(10)0.0134 (4)0.0140 (4)0.0095 (4)0.0046 (3)0.0010 (3)0.0055 (3)
C(11)0.0137 (4)0.0197 (4)0.0109 (5)0.0060 (3)0.0000 (3)0.0074 (3)
C(12)0.0118 (4)0.0260 (5)0.0129 (5)0.0080 (4)0.0014 (3)0.0089 (4)
C(13)0.0103 (4)0.0213 (5)0.0098 (4)0.0068 (3)0.0013 (3)0.0062 (3)
C(14)0.0098 (4)0.0118 (4)0.0070 (4)0.0046 (3)0.0013 (3)0.0028 (3)
C(15)0.0099 (3)0.0095 (4)0.0098 (4)0.0042 (3)0.0024 (3)0.0033 (3)
C(16)0.0130 (4)0.0107 (4)0.0177 (5)0.0052 (3)0.0053 (3)0.0070 (3)
C(17)0.0146 (4)0.0120 (4)0.0191 (5)0.0063 (3)0.0036 (3)0.0064 (3)
C(18)0.0142 (4)0.0150 (4)0.0184 (5)0.0083 (3)0.0034 (3)0.0051 (3)
C(19)0.0114 (4)0.0133 (4)0.0155 (5)0.0053 (3)0.0037 (3)0.0044 (3)
C(20)0.0101 (4)0.0111 (4)0.0124 (4)0.0038 (3)0.0033 (3)0.0036 (3)
C(21)0.0111 (4)0.0095 (4)0.0080 (4)0.0035 (3)0.0012 (3)0.0030 (3)
C(22)0.0163 (4)0.0152 (4)0.0088 (4)0.0059 (3)0.0009 (3)0.0052 (3)
C(23)0.0205 (5)0.0199 (5)0.0103 (5)0.0065 (4)0.0028 (3)0.0045 (4)
C(24)0.0172 (4)0.0176 (4)0.0123 (5)0.0044 (4)0.0035 (3)0.0021 (3)
C(25)0.0134 (4)0.0130 (4)0.0146 (5)0.0021 (3)0.0015 (3)0.0021 (3)
C(26)0.0135 (4)0.0114 (4)0.0106 (4)0.0025 (3)0.0001 (3)0.0041 (3)
C(27)0.0115 (4)0.0090 (4)0.0075 (4)0.0038 (3)0.0015 (3)0.0022 (3)
C(28)0.0114 (4)0.0098 (4)0.0078 (4)0.0035 (3)0.0020 (3)0.0023 (3)
C(29)0.0135 (4)0.0134 (4)0.0091 (4)0.0064 (3)0.0019 (3)0.0028 (3)
C(30)0.0136 (4)0.0174 (4)0.0123 (5)0.0073 (3)0.0017 (3)0.0041 (3)
C(31)0.0122 (4)0.0200 (5)0.0133 (5)0.0053 (4)0.0002 (3)0.0027 (3)
C(32)0.0116 (4)0.0145 (4)0.0121 (5)0.0029 (3)0.0001 (3)0.0005 (3)
C(33)0.0117 (4)0.0101 (4)0.0092 (4)0.0026 (3)0.0014 (3)0.0016 (3)
C(34)0.0134 (4)0.0098 (4)0.0105 (4)0.0036 (3)0.0016 (3)0.0008 (3)
C(35)0.0132 (4)0.0101 (4)0.0110 (4)0.0054 (3)0.0040 (3)0.0036 (3)
C(36)0.0168 (4)0.0143 (4)0.0144 (5)0.0093 (3)0.0051 (3)0.0043 (3)
C(37)0.0161 (4)0.0201 (5)0.0177 (5)0.0108 (4)0.0060 (3)0.0087 (4)
C(38)0.0134 (4)0.0220 (5)0.0148 (5)0.0081 (4)0.0031 (3)0.0072 (4)
C(39)0.0116 (4)0.0171 (4)0.0110 (5)0.0052 (3)0.0012 (3)0.0041 (3)
C(40)0.0116 (4)0.0112 (4)0.0077 (4)0.0050 (3)0.0022 (3)0.0032 (3)
C(41)0.0142 (4)0.0111 (4)0.0077 (4)0.0040 (3)0.0002 (3)0.0019 (3)
C(42)0.0173 (4)0.0146 (4)0.0109 (5)0.0041 (3)0.0019 (3)0.0003 (3)
C(43)0.0223 (5)0.0211 (5)0.0114 (5)0.0080 (4)0.0042 (4)0.0005 (4)
C(44)0.0247 (5)0.0232 (5)0.0114 (5)0.0130 (4)0.0018 (4)0.0038 (4)
C(45)0.0235 (5)0.0179 (5)0.0129 (5)0.0099 (4)0.0006 (4)0.0060 (4)
C(46)0.0176 (4)0.0131 (4)0.0117 (5)0.0054 (3)0.0005 (3)0.0047 (3)
C(47)0.0172 (4)0.0141 (4)0.0078 (4)0.0085 (3)0.0028 (3)0.0030 (3)
C(48)0.0291 (5)0.0205 (5)0.0133 (5)0.0172 (4)0.0041 (4)0.0029 (4)
C(49)0.0318 (6)0.0353 (6)0.0199 (6)0.0249 (5)0.0068 (4)0.0040 (5)
C(50)0.0216 (5)0.0427 (7)0.0189 (6)0.0188 (5)0.0070 (4)0.0056 (5)
C(51)0.0150 (4)0.0317 (6)0.0157 (5)0.0083 (4)0.0045 (4)0.0064 (4)
C(52)0.0143 (4)0.0179 (4)0.0131 (5)0.0061 (4)0.0040 (3)0.0037 (3)
H(3)0.0329 (11)0.0338 (11)0.0231 (11)0.0181 (9)0.0092 (8)0.0154 (9)
H(4)0.0306 (11)0.0390 (12)0.0273 (12)0.0210 (10)0.0043 (8)0.0163 (9)
H(5)0.0247 (11)0.0646 (17)0.0431 (16)0.0274 (12)0.0125 (10)0.0256 (13)
H(6)0.0257 (11)0.0511 (14)0.0312 (13)0.0181 (10)0.0141 (9)0.0222 (11)
H(8)0.0251 (10)0.0389 (12)0.0244 (12)0.0135 (9)0.0105 (8)0.0169 (9)
H(10)0.0301 (11)0.0418 (13)0.0225 (12)0.0121 (10)0.0084 (8)0.0181 (10)
H(11)0.0309 (11)0.0527 (14)0.0240 (12)0.0199 (11)0.0004 (9)0.0191 (10)
H(12)0.0202 (10)0.0678 (17)0.0355 (15)0.0192 (11)0.0049 (9)0.0259 (12)
H(13)0.0204 (10)0.0592 (15)0.0234 (12)0.0146 (10)0.0073 (8)0.0219 (11)
H(16)0.0262 (11)0.0276 (11)0.0504 (16)0.0108 (9)0.0182 (10)0.0210 (10)
H(17)0.0328 (12)0.0229 (10)0.0499 (16)0.0130 (9)0.0120 (10)0.0178 (10)
H(18)0.0298 (11)0.0302 (11)0.0522 (17)0.0193 (10)0.0113 (10)0.0120 (10)
H(19)0.0223 (10)0.0289 (11)0.0449 (15)0.0102 (9)0.0140 (9)0.0115 (10)
H(20)0.0246 (10)0.0186 (9)0.0349 (13)0.0060 (8)0.0091 (8)0.0087 (8)
H(22)0.0322 (11)0.0302 (11)0.0261 (12)0.0025 (9)0.0006 (9)0.0157 (9)
H(23)0.0445 (14)0.0467 (14)0.0254 (14)0.0127 (12)0.0059 (10)0.0183 (11)
H(24)0.0328 (12)0.0409 (13)0.0323 (15)0.0033 (10)0.0137 (10)0.0042 (11)
H(25)0.0286 (11)0.0267 (11)0.0336 (14)0.0038 (9)0.0050 (9)0.0099 (9)
H(26)0.0332 (11)0.0321 (11)0.0226 (12)0.0017 (9)0.0029 (8)0.0162 (9)
H(29)0.0341 (11)0.0261 (10)0.0236 (12)0.0172 (9)0.0015 (8)0.0016 (8)
H(30)0.0289 (11)0.0376 (12)0.0336 (14)0.0212 (10)0.0012 (9)0.0072 (10)
H(31)0.0249 (11)0.0445 (14)0.0283 (14)0.0114 (10)0.0092 (9)0.0005 (10)
H(32)0.0292 (11)0.0293 (11)0.0265 (13)0.0095 (9)0.0064 (8)0.0066 (9)
H(34)0.0328 (11)0.0230 (10)0.0239 (12)0.0116 (9)0.0001 (8)0.0044 (8)
H(36)0.0342 (12)0.0277 (11)0.0329 (14)0.0178 (9)0.0050 (9)0.0017 (9)
H(37)0.0316 (12)0.0431 (13)0.0396 (15)0.0256 (11)0.0079 (10)0.0085 (10)
H(38)0.0212 (10)0.0456 (14)0.0339 (14)0.0131 (10)0.0021 (9)0.0041 (10)
H(39)0.0270 (11)0.0326 (11)0.0252 (13)0.0097 (9)0.0016 (8)0.0043 (9)
H(42)0.0366 (12)0.0208 (10)0.0319 (14)0.0023 (9)0.0045 (9)0.0048 (9)
H(43)0.0432 (14)0.0338 (13)0.0332 (16)0.0061 (11)0.0171 (11)0.0003 (10)
H(44)0.0503 (15)0.0431 (14)0.0271 (14)0.0196 (12)0.0083 (10)0.0107 (11)
H(45)0.0498 (15)0.0251 (11)0.0377 (15)0.0101 (10)0.0032 (11)0.0149 (10)
H(46)0.0343 (12)0.0239 (10)0.0320 (14)0.0030 (9)0.0100 (9)0.0064 (9)
H(48)0.0501 (15)0.0232 (11)0.0400 (16)0.0186 (11)0.0113 (11)0.0060 (9)
H(49)0.0638 (19)0.0542 (17)0.059 (2)0.0435 (16)0.0197 (15)0.0067 (14)
H(50)0.0370 (14)0.082 (2)0.049 (2)0.0330 (15)0.0203 (13)0.0142 (15)
H(51)0.0268 (12)0.0453 (15)0.0463 (18)0.0055 (11)0.0124 (11)0.0090 (12)
H(52)0.0308 (11)0.0229 (10)0.0430 (15)0.0110 (9)0.0111 (10)0.0063 (9)
Geometric parameters (Å, º) top
S(1)—P(1)1.958 (2)C(24)—H(24)1.084 (3)
S(2)—P(2)1.954 (2)C(25)—C(26)1.3904 (14)
P(1)—C(1)1.8265 (14)C(25)—H(25)1.083 (2)
P(1)—C(15)1.8216 (13)C(26)—H(26)1.082 (2)
P(1)—C(21)1.8266 (14)C(27)—C(28)1.4237 (13)
P(2)—C(27)1.8296 (15)C(27)—C(40)1.4208 (12)
P(2)—C(41)1.8264 (14)C(28)—C(29)1.4362 (12)
P(2)—C(47)1.8254 (14)C(28)—C(33)1.4417 (13)
C(1)—C(2)1.4230 (12)C(29)—C(30)1.3715 (13)
C(1)—C(14)1.4225 (12)C(29)—H(29)1.087 (2)
C(2)—C(3)1.4346 (12)C(30)—C(31)1.4253 (15)
C(2)—C(7)1.4368 (12)C(30)—H(30)1.087 (2)
C(3)—C(4)1.3680 (13)C(31)—C(32)1.3687 (13)
C(3)—H(3)1.085 (2)C(31)—H(31)1.091 (2)
C(4)—C(5)1.4211 (14)C(32)—C(33)1.4298 (13)
C(4)—H(4)1.089 (2)C(32)—H(32)1.088 (3)
C(5)—C(6)1.3658 (13)C(33)—C(34)1.3953 (13)
C(5)—H(5)1.087 (2)C(34)—C(35)1.3990 (13)
C(6)—C(7)1.4312 (12)C(34)—H(34)1.094 (2)
C(6)—H(6)1.085 (2)C(35)—C(36)1.4296 (12)
C(7)—C(8)1.3918 (12)C(35)—C(40)1.4397 (13)
C(8)—C(9)1.3972 (12)C(36)—C(37)1.3679 (14)
C(8)—H(8)1.092 (2)C(36)—H(36)1.093 (3)
C(9)—C(10)1.4274 (12)C(37)—C(38)1.4243 (15)
C(9)—C(14)1.4390 (12)C(37)—H(37)1.089 (2)
C(10)—C(11)1.3638 (13)C(38)—C(39)1.3694 (13)
C(10)—H(10)1.081 (2)C(38)—H(38)1.083 (3)
C(11)—C(12)1.4230 (13)C(39)—C(40)1.4374 (13)
C(11)—H(11)1.084 (2)C(39)—H(39)1.081 (3)
C(12)—C(13)1.3713 (13)C(41)—C(42)1.4002 (13)
C(12)—H(12)1.088 (2)C(41)—C(46)1.3989 (13)
C(13)—C(14)1.4336 (12)C(42)—C(43)1.3927 (14)
C(13)—H(13)1.076 (2)C(42)—H(42)1.087 (2)
C(15)—C(16)1.4017 (12)C(43)—C(44)1.3961 (15)
C(15)—C(20)1.3954 (12)C(43)—H(43)1.088 (3)
C(16)—C(17)1.3938 (13)C(44)—C(45)1.3954 (15)
C(16)—H(16)1.085 (2)C(44)—H(44)1.087 (3)
C(17)—C(18)1.3975 (13)C(45)—C(46)1.3917 (13)
C(17)—H(17)1.095 (2)C(45)—H(45)1.079 (2)
C(18)—C(19)1.3911 (13)C(46)—H(46)1.086 (3)
C(18)—H(18)1.088 (2)C(47)—C(48)1.3936 (13)
C(19)—C(20)1.3993 (12)C(47)—C(52)1.4020 (13)
C(19)—H(19)1.085 (2)C(48)—C(49)1.3947 (15)
C(20)—H(20)1.090 (2)C(48)—H(48)1.083 (3)
C(21)—C(22)1.3944 (12)C(49)—C(50)1.3988 (18)
C(21)—C(26)1.4001 (12)C(49)—H(49)1.089 (3)
C(22)—C(23)1.3952 (14)C(50)—C(51)1.3935 (16)
C(22)—H(22)1.081 (2)C(50)—H(50)1.089 (3)
C(23)—C(24)1.3944 (14)C(51)—C(52)1.3923 (14)
C(23)—H(23)1.086 (2)C(51)—H(51)1.085 (3)
C(24)—C(25)1.3947 (14)C(52)—H(52)1.087 (2)
S(1)—P(1)—C(1)116.18 (9)C(24)—C(25)—C(26)119.82 (9)
S(1)—P(1)—C(15)112.47 (9)C(24)—C(25)—H(25)120.56 (16)
S(1)—P(1)—C(21)112.96 (9)C(26)—C(25)—H(25)119.62 (16)
C(1)—P(1)—C(15)109.15 (6)C(21)—C(26)—C(25)120.23 (8)
C(1)—P(1)—C(21)102.96 (6)C(21)—C(26)—H(26)120.44 (14)
C(15)—P(1)—C(21)101.80 (7)C(25)—C(26)—H(26)119.28 (14)
S(2)—P(2)—C(27)113.81 (9)P(2)—C(27)—C(28)120.57 (7)
S(2)—P(2)—C(41)112.89 (10)P(2)—C(27)—C(40)119.65 (7)
S(2)—P(2)—C(47)113.04 (10)C(28)—C(27)—C(40)119.66 (8)
C(27)—P(2)—C(41)108.05 (7)C(27)—C(28)—C(29)124.12 (8)
C(27)—P(2)—C(47)107.07 (7)C(27)—C(28)—C(33)118.90 (8)
C(41)—P(2)—C(47)101.05 (7)C(29)—C(28)—C(33)116.85 (8)
P(1)—C(1)—C(2)117.00 (7)C(28)—C(29)—C(30)121.45 (9)
P(1)—C(1)—C(14)123.32 (7)C(28)—C(29)—H(29)120.27 (13)
C(2)—C(1)—C(14)119.59 (8)C(30)—C(29)—H(29)118.14 (13)
C(1)—C(2)—C(3)123.44 (8)C(29)—C(30)—C(31)120.95 (9)
C(1)—C(2)—C(7)119.56 (7)C(29)—C(30)—H(30)118.81 (16)
C(3)—C(2)—C(7)116.99 (7)C(31)—C(30)—H(30)120.22 (16)
C(2)—C(3)—C(4)121.23 (8)C(30)—C(31)—C(32)119.68 (9)
C(2)—C(3)—H(3)119.88 (13)C(30)—C(31)—H(31)119.96 (16)
C(4)—C(3)—H(3)118.82 (13)C(32)—C(31)—H(31)120.32 (16)
C(3)—C(4)—C(5)121.21 (8)C(31)—C(32)—C(33)120.77 (9)
C(3)—C(4)—H(4)119.18 (14)C(31)—C(32)—H(32)120.94 (14)
C(5)—C(4)—H(4)119.60 (14)C(33)—C(32)—H(32)118.28 (14)
C(4)—C(5)—C(6)119.59 (8)C(28)—C(33)—C(32)120.06 (8)
C(4)—C(5)—H(5)119.21 (15)C(28)—C(33)—C(34)119.88 (8)
C(6)—C(5)—H(5)121.16 (15)C(32)—C(33)—C(34)120.01 (8)
C(5)—C(6)—C(7)120.73 (8)C(33)—C(34)—C(35)121.30 (8)
C(5)—C(6)—H(6)121.46 (14)C(33)—C(34)—H(34)119.46 (14)
C(7)—C(6)—H(6)117.81 (14)C(35)—C(34)—H(34)119.11 (14)
C(2)—C(7)—C(6)119.99 (8)C(34)—C(35)—C(36)120.15 (9)
C(2)—C(7)—C(8)119.34 (8)C(34)—C(35)—C(40)119.54 (8)
C(6)—C(7)—C(8)120.66 (8)C(36)—C(35)—C(40)120.27 (8)
C(7)—C(8)—C(9)121.46 (8)C(35)—C(36)—C(37)120.64 (9)
C(7)—C(8)—H(8)119.20 (13)C(35)—C(36)—H(36)118.16 (14)
C(9)—C(8)—H(8)119.23 (13)C(37)—C(36)—H(36)121.19 (14)
C(8)—C(9)—C(10)119.86 (8)C(36)—C(37)—C(38)119.61 (9)
C(8)—C(9)—C(14)120.04 (7)C(36)—C(37)—H(37)120.28 (17)
C(10)—C(9)—C(14)120.08 (8)C(38)—C(37)—H(37)120.08 (17)
C(9)—C(10)—C(11)121.22 (8)C(37)—C(38)—C(39)121.19 (9)
C(9)—C(10)—H(10)118.08 (14)C(37)—C(38)—H(38)119.75 (15)
C(11)—C(10)—H(10)120.64 (14)C(39)—C(38)—H(38)119.05 (16)
C(10)—C(11)—C(12)119.13 (8)C(38)—C(39)—C(40)121.32 (9)
C(10)—C(11)—H(11)121.23 (15)C(38)—C(39)—H(39)118.65 (14)
C(12)—C(11)—H(11)119.58 (15)C(40)—C(39)—H(39)119.88 (14)
C(11)—C(12)—C(13)121.47 (8)C(27)—C(40)—C(35)119.34 (8)
C(11)—C(12)—H(12)118.83 (15)C(27)—C(40)—C(39)123.76 (8)
C(13)—C(12)—H(12)119.63 (15)C(35)—C(40)—C(39)116.76 (8)
C(12)—C(13)—C(14)121.19 (8)P(2)—C(41)—C(42)118.55 (8)
C(12)—C(13)—H(13)119.10 (13)P(2)—C(41)—C(46)121.90 (8)
C(14)—C(13)—H(13)119.57 (13)C(42)—C(41)—C(46)119.37 (8)
C(1)—C(14)—C(9)118.78 (7)C(41)—C(42)—C(43)120.51 (9)
C(1)—C(14)—C(13)124.27 (8)C(41)—C(42)—H(42)118.65 (16)
C(9)—C(14)—C(13)116.87 (7)C(43)—C(42)—H(42)120.83 (16)
P(1)—C(15)—C(16)120.65 (7)C(42)—C(43)—C(44)119.94 (10)
P(1)—C(15)—C(20)119.55 (7)C(42)—C(43)—H(43)120.51 (16)
C(16)—C(15)—C(20)119.74 (8)C(44)—C(43)—H(43)119.54 (16)
C(15)—C(16)—C(17)120.09 (8)C(43)—C(44)—C(45)119.61 (9)
C(15)—C(16)—H(16)120.77 (14)C(43)—C(44)—H(44)119.91 (17)
C(17)—C(16)—H(16)119.12 (14)C(45)—C(44)—H(44)120.48 (17)
C(16)—C(17)—C(18)120.05 (8)C(44)—C(45)—C(46)120.59 (9)
C(16)—C(17)—H(17)119.64 (15)C(44)—C(45)—H(45)120.13 (17)
C(18)—C(17)—H(17)120.30 (15)C(46)—C(45)—H(45)119.28 (17)
C(17)—C(18)—C(19)119.93 (8)C(41)—C(46)—C(45)119.96 (9)
C(17)—C(18)—H(18)120.47 (15)C(41)—C(46)—H(46)120.90 (14)
C(19)—C(18)—H(18)119.59 (15)C(45)—C(46)—H(46)119.14 (14)
C(18)—C(19)—C(20)120.22 (8)P(2)—C(47)—C(48)118.44 (8)
C(18)—C(19)—H(19)120.01 (14)P(2)—C(47)—C(52)121.89 (7)
C(20)—C(19)—H(19)119.75 (14)C(48)—C(47)—C(52)119.63 (9)
C(15)—C(20)—C(19)119.95 (8)C(47)—C(48)—C(49)120.43 (10)
C(15)—C(20)—H(20)119.72 (13)C(47)—C(48)—H(48)118.98 (15)
C(19)—C(20)—H(20)120.33 (13)C(49)—C(48)—H(48)120.57 (15)
P(1)—C(21)—C(22)119.06 (7)C(48)—C(49)—C(50)119.87 (10)
P(1)—C(21)—C(26)121.13 (7)C(48)—C(49)—H(49)119.7 (2)
C(22)—C(21)—C(26)119.80 (8)C(50)—C(49)—H(49)120.4 (2)
C(21)—C(22)—C(23)119.92 (9)C(49)—C(50)—C(51)119.73 (10)
C(21)—C(22)—H(22)118.83 (15)C(49)—C(50)—H(50)120.1 (2)
C(23)—C(22)—H(22)121.22 (14)C(51)—C(50)—H(50)120.2 (2)
C(22)—C(23)—C(24)120.05 (9)C(50)—C(51)—C(52)120.48 (10)
C(22)—C(23)—H(23)119.85 (16)C(50)—C(51)—H(51)120.43 (16)
C(24)—C(23)—H(23)120.09 (16)C(52)—C(51)—H(51)119.08 (17)
C(23)—C(24)—C(25)120.14 (9)C(47)—C(52)—C(51)119.86 (9)
C(23)—C(24)—H(24)119.71 (16)C(47)—C(52)—H(52)120.72 (15)
C(25)—C(24)—H(24)120.15 (16)C(51)—C(52)—H(52)119.41 (15)
(SPAnH_Aniso_noQ0) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Refinement on F21043 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.014 w2 = 1/[s2(Fo2)]
wR(F2) = 0.022(Δ/σ)max < 0.001
S = 1.58Δρmax = 0.18 e Å3
41640 reflectionsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.338712 (8)0.550030 (7)0.771170 (5)0.015
S(2)0.790618 (10)0.537316 (7)0.663486 (5)0.021
P(1)0.240529 (3)0.387120 (3)0.786503 (2)0.01
P(2)0.897290 (8)0.702387 (6)0.655781 (4)0.012
C(1)0.171020 (11)0.374958 (10)0.881910 (6)0.011
C(2)0.039150 (12)0.387531 (10)0.891257 (6)0.011
C(3)0.021024 (13)0.439065 (11)0.840376 (7)0.013
C(4)0.151129 (14)0.444524 (12)0.849781 (7)0.016
C(5)0.23237 (3)0.39754 (3)0.909781 (19)0.018
C(6)0.176479 (13)0.353057 (13)0.961976 (8)0.016
C(7)0.038898 (12)0.349042 (11)0.955329 (6)0.012
C(8)0.021306 (12)0.309869 (11)1.011348 (7)0.013
C(9)0.159549 (12)0.313816 (10)1.009074 (6)0.011
C(10)0.224318 (13)0.287357 (11)1.072637 (7)0.014
C(11)0.361304 (14)0.295540 (13)1.073722 (8)0.016
C(12)0.44076 (3)0.33229 (3)1.010651 (19)0.018
C(13)0.381470 (13)0.356708 (13)0.948083 (7)0.015
C(14)0.237514 (12)0.347349 (10)0.943789 (6)0.011
C(15)0.347439 (12)0.296700 (10)0.767152 (6)0.011
C(16)0.295344 (13)0.177709 (11)0.775855 (8)0.015
C(17)0.375692 (14)0.108227 (12)0.757686 (8)0.016
C(18)0.507350 (14)0.156327 (12)0.729299 (8)0.017
C(19)0.558957 (13)0.274188 (12)0.720094 (8)0.015
C(20)0.479723 (12)0.345043 (11)0.739675 (7)0.013
C(21)0.084035 (12)0.298659 (10)0.715628 (6)0.011
C(22)0.067435 (14)0.337638 (12)0.647453 (7)0.015
C(23)0.054622 (16)0.274521 (14)0.594366 (8)0.019
C(24)0.15932 (3)0.17207 (3)0.609086 (18)0.019
C(25)0.141668 (14)0.130931 (12)0.676272 (8)0.017
C(26)0.020480 (13)0.194204 (11)0.729462 (7)0.014
C(27)0.925901 (12)0.813232 (10)0.748497 (6)0.011
C(28)1.048264 (12)0.847136 (10)0.802854 (6)0.011
C(29)1.140709 (13)0.782966 (11)0.798689 (7)0.013
C(30)1.255443 (14)0.818605 (13)0.853822 (7)0.016
C(31)1.288803 (14)0.922163 (13)0.916391 (8)0.017
C(32)1.201643 (14)0.984179 (12)0.924283 (7)0.016
C(33)1.077535 (12)0.946288 (10)0.869814 (6)0.012
C(34)0.981934 (13)1.003076 (10)0.883039 (7)0.013
C(35)0.852175 (13)0.959298 (10)0.836352 (7)0.012
C(36)0.748731 (15)1.009486 (12)0.857099 (8)0.016
C(37)0.616420 (15)0.960096 (14)0.816459 (8)0.018
C(38)0.581209 (14)0.857880 (14)0.752548 (8)0.018
C(39)0.679937 (13)0.810915 (12)0.728825 (7)0.015
C(40)0.820903 (12)0.860896 (10)0.768806 (6)0.012
C(41)0.815807 (13)0.746834 (10)0.579336 (6)0.013
C(42)0.869485 (15)0.864423 (12)0.568401 (7)0.016
C(43)0.81298 (4)0.89187 (3)0.504687 (18)0.019
C(44)0.70261 (4)0.80308 (3)0.451930 (19)0.021
C(45)0.64716 (4)0.68632 (3)0.463448 (19)0.021
C(46)0.70366 (3)0.65822 (3)0.527005 (18)0.017
C(47)1.07130 (3)0.72515 (3)0.621516 (15)0.014
C(48)1.10163 (4)0.62441 (3)0.591601 (18)0.021
C(49)1.23143 (5)0.63790 (4)0.56216 (2)0.028
C(50)1.33134 (4)0.75185 (4)0.56244 (2)0.028
C(51)1.30120 (4)0.85258 (4)0.59260 (2)0.023
C(52)1.17195 (3)0.83982 (3)0.621968 (17)0.017
H(3)0.0398620.4787970.7956870.026
H(4)0.1921010.4869220.8118280.029
H(5)0.3347650.4038170.9152340.035
H(6)0.2303830.3228821.0114240.031
H(8)0.0403550.2799381.0585380.028
H(10)0.1627190.2651871.1213690.028
H(11)0.4124990.2800061.1232970.032
H(12)0.5516280.3449691.0142320.035
H(13)0.4464910.3907460.9030560.03
H(16)0.1936870.1392780.7980170.029
H(17)0.3355050.016940.7657490.03
H(18)0.5696980.1020960.715480.03
H(19)0.6606860.3115570.6977740.029
H(20)0.5199320.4372410.7334140.027
H(22)0.1486480.4191760.637910.03
H(23)0.0682580.3063920.5421650.036
H(24)0.255510.1245460.5688090.035
H(25)0.2217050.0498310.6871780.032
H(26)0.0108390.1650730.7834160.029
H(29)1.1172590.7013540.7538330.026
H(30)1.3201720.7658530.8500860.029
H(31)1.3807930.9498670.9588690.032
H(32)1.2203021.0613960.9721560.029
H(34)1.0062381.080170.931810.028
H(36)0.777891.0858880.9068050.031
H(37)0.5358260.9950460.8328590.031
H(38)0.4743570.8154450.7227380.032
H(39)0.6486520.7299470.6824950.028
H(42)0.9540550.9360780.6088580.03
H(43)0.8558880.9833580.4970340.036
H(44)0.6601860.825640.4024590.039
H(45)0.5609290.6165260.4229590.038
H(46)0.6615330.567890.5367930.031
H(48)1.0233780.5360990.5918330.038
H(49)1.2532150.5588810.5385670.053
H(50)1.4322150.7628110.5396250.048
H(51)1.3784990.9418880.5938930.037
H(52)1.1528610.9196260.6472110.03
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.016456 (12)0.010797 (10)0.018679 (12)0.004083 (9)0.003065 (9)0.005351 (8)
S(2)0.02910 (4)0.01213 (3)0.01728 (3)0.00351 (3)0.00260 (3)0.00547 (2)
P(1)0.010763 (10)0.010259 (10)0.009374 (9)0.004295 (8)0.002103 (7)0.003416 (7)
P(2)0.015569 (12)0.010457 (10)0.008942 (10)0.004907 (9)0.001727 (8)0.002362 (7)
C(1)0.01114 (3)0.01384 (4)0.00902 (3)0.00591 (3)0.00181 (3)0.00343 (3)
C(2)0.01149 (3)0.01430 (4)0.00965 (3)0.00641 (3)0.00184 (3)0.00306 (3)
C(3)0.01440 (4)0.01697 (4)0.01109 (3)0.00893 (3)0.00177 (3)0.00383 (3)
C(4)0.01483 (4)0.02127 (5)0.01388 (4)0.01054 (4)0.00117 (3)0.00436 (3)
C(5)0.01321 (4)0.02740 (6)0.01790 (4)0.01096 (4)0.00312 (3)0.00760 (4)
C(6)0.01234 (4)0.02415 (5)0.01605 (4)0.00892 (4)0.00424 (3)0.00727 (4)
C(7)0.01120 (3)0.01622 (4)0.01103 (3)0.00621 (3)0.00248 (3)0.00403 (3)
C(8)0.01210 (4)0.01669 (4)0.01142 (3)0.00593 (3)0.00316 (3)0.00532 (3)
C(9)0.01170 (3)0.01318 (3)0.00972 (3)0.00488 (3)0.00170 (3)0.00392 (3)
C(10)0.01443 (4)0.01696 (4)0.01164 (3)0.00598 (3)0.00163 (3)0.00643 (3)
C(11)0.01475 (4)0.02228 (5)0.01405 (4)0.00740 (4)0.00038 (3)0.00825 (4)
C(12)0.01286 (4)0.02950 (6)0.01548 (4)0.00926 (4)0.00134 (3)0.01000 (4)
C(13)0.01113 (4)0.02351 (5)0.01252 (4)0.00727 (4)0.00181 (3)0.00718 (3)
C(14)0.01055 (3)0.01340 (3)0.00943 (3)0.00493 (3)0.00129 (3)0.00358 (3)
C(15)0.01151 (3)0.01167 (3)0.01221 (3)0.00496 (3)0.00315 (3)0.00428 (3)
C(16)0.01415 (4)0.01305 (4)0.01997 (4)0.00627 (3)0.00559 (3)0.00745 (3)
C(17)0.01646 (4)0.01396 (4)0.02232 (5)0.00793 (4)0.00455 (4)0.00704 (3)
C(18)0.01541 (4)0.01647 (4)0.02093 (5)0.00908 (4)0.00383 (4)0.00525 (4)
C(19)0.01237 (4)0.01614 (4)0.01830 (4)0.00649 (3)0.00417 (3)0.00443 (3)
C(20)0.01160 (3)0.01286 (3)0.01425 (4)0.00452 (3)0.00347 (3)0.00395 (3)
C(21)0.01279 (3)0.01218 (3)0.00935 (3)0.00494 (3)0.00142 (3)0.00347 (3)
C(22)0.01744 (4)0.01711 (4)0.01082 (3)0.00638 (4)0.00105 (3)0.00578 (3)
C(23)0.02187 (5)0.02251 (5)0.01247 (4)0.00764 (4)0.00261 (4)0.00529 (4)
C(24)0.01868 (5)0.02057 (5)0.01536 (4)0.00588 (4)0.00412 (4)0.00170 (4)
C(25)0.01552 (4)0.01538 (4)0.01641 (4)0.00298 (4)0.00141 (3)0.00254 (3)
C(26)0.01467 (4)0.01317 (4)0.01281 (4)0.00310 (3)0.00004 (3)0.00439 (3)
C(27)0.01288 (4)0.01224 (3)0.00913 (3)0.00541 (3)0.00172 (3)0.00222 (3)
C(28)0.01233 (3)0.01218 (3)0.00951 (3)0.00503 (3)0.00189 (3)0.00233 (3)
C(29)0.01503 (4)0.01587 (4)0.01130 (3)0.00811 (3)0.00213 (3)0.00310 (3)
C(30)0.01452 (4)0.02070 (5)0.01421 (4)0.00891 (4)0.00187 (3)0.00430 (3)
C(31)0.01327 (4)0.02184 (5)0.01539 (4)0.00608 (4)0.00056 (3)0.00220 (4)
C(32)0.01376 (4)0.01664 (4)0.01367 (4)0.00395 (3)0.00042 (3)0.00025 (3)
C(33)0.01251 (4)0.01203 (3)0.01101 (3)0.00401 (3)0.00155 (3)0.00141 (3)
C(34)0.01487 (4)0.01188 (3)0.01281 (4)0.00517 (3)0.00218 (3)0.00090 (3)
C(35)0.01446 (4)0.01233 (3)0.01198 (3)0.00647 (3)0.00319 (3)0.00314 (3)
C(36)0.01836 (5)0.01657 (4)0.01672 (4)0.01042 (4)0.00525 (4)0.00456 (3)
C(37)0.01787 (5)0.02294 (5)0.01906 (5)0.01277 (4)0.00557 (4)0.00790 (4)
C(38)0.01468 (4)0.02476 (5)0.01643 (4)0.00984 (4)0.00286 (3)0.00710 (4)
C(39)0.01333 (4)0.01943 (4)0.01254 (4)0.00669 (4)0.00144 (3)0.00390 (3)
C(40)0.01281 (4)0.01304 (3)0.01032 (3)0.00575 (3)0.00221 (3)0.00332 (3)
C(41)0.01580 (4)0.01342 (4)0.00983 (3)0.00539 (3)0.00054 (3)0.00224 (3)
C(42)0.01942 (5)0.01475 (4)0.01371 (4)0.00606 (4)0.00058 (3)0.00460 (3)
C(43)0.02514 (6)0.02014 (5)0.01532 (4)0.01098 (5)0.00025 (4)0.00668 (4)
C(44)0.02624 (6)0.02626 (6)0.01343 (4)0.01421 (5)0.00190 (4)0.00397 (4)
C(45)0.02270 (5)0.02374 (6)0.01439 (4)0.00914 (5)0.00450 (4)0.00045 (4)
C(46)0.01879 (5)0.01647 (4)0.01299 (4)0.00522 (4)0.00178 (3)0.00074 (3)
C(47)0.01864 (4)0.01636 (4)0.01047 (3)0.00994 (4)0.00323 (3)0.00294 (3)
C(48)0.02991 (7)0.02246 (5)0.01614 (4)0.01808 (5)0.00502 (4)0.00306 (4)
C(49)0.03453 (8)0.03842 (9)0.02218 (6)0.02762 (8)0.00819 (5)0.00403 (6)
C(50)0.02404 (6)0.04721 (10)0.02014 (5)0.02214 (7)0.00756 (5)0.00613 (6)
C(51)0.01681 (5)0.03434 (7)0.01864 (5)0.01008 (5)0.00529 (4)0.00637 (5)
C(52)0.01612 (4)0.02006 (5)0.01588 (4)0.00762 (4)0.00431 (3)0.00428 (4)
H(3)0.0290 (18)0.0313 (19)0.0275 (18)0.0229 (16)0.0018 (14)0.0045 (15)
H(4)0.0221 (17)0.036 (2)0.0281 (18)0.0112 (15)0.0066 (14)0.0076 (16)
H(5)0.0312 (19)0.052 (3)0.035 (2)0.0240 (18)0.0086 (16)0.0233 (19)
H(6)0.0199 (17)0.046 (2)0.0314 (19)0.0164 (16)0.0041 (14)0.0147 (17)
H(8)0.035 (2)0.0250 (19)0.0235 (17)0.0113 (15)0.0079 (15)0.0056 (15)
H(10)0.0231 (17)0.036 (2)0.0293 (18)0.0154 (16)0.0010 (14)0.0099 (16)
H(11)0.0235 (18)0.046 (2)0.0310 (19)0.0145 (17)0.0039 (15)0.0148 (17)
H(12)0.0272 (19)0.056 (3)0.030 (2)0.0167 (18)0.0057 (15)0.0237 (19)
H(13)0.0205 (17)0.044 (2)0.0302 (19)0.0149 (16)0.0020 (14)0.0145 (17)
H(16)0.0302 (18)0.0190 (17)0.041 (2)0.0120 (14)0.0108 (16)0.0108 (15)
H(17)0.0252 (18)0.0299 (19)0.040 (2)0.0146 (15)0.0095 (16)0.0095 (16)
H(18)0.0265 (18)0.0286 (19)0.035 (2)0.0111 (15)0.0043 (15)0.0097 (16)
H(19)0.0309 (19)0.0254 (18)0.035 (2)0.0142 (15)0.0062 (15)0.0083 (15)
H(20)0.0201 (17)0.0319 (19)0.0278 (19)0.0093 (15)0.0054 (14)0.0054 (15)
H(22)0.0320 (19)0.036 (2)0.0231 (18)0.0125 (16)0.0042 (15)0.0090 (15)
H(23)0.030 (2)0.039 (2)0.033 (2)0.0052 (17)0.0029 (16)0.0119 (17)
H(24)0.039 (2)0.035 (2)0.0292 (19)0.0125 (17)0.0041 (16)0.0089 (16)
H(25)0.0266 (18)0.032 (2)0.033 (2)0.0048 (15)0.0064 (15)0.0078 (16)
H(26)0.0243 (18)0.0243 (18)0.0278 (18)0.0011 (14)0.0014 (14)0.0065 (14)
H(29)0.0278 (18)0.0286 (18)0.0261 (17)0.0153 (15)0.0005 (14)0.0105 (14)
H(30)0.0256 (18)0.032 (2)0.0277 (19)0.0093 (16)0.0018 (15)0.0054 (16)
H(31)0.0291 (19)0.035 (2)0.0314 (19)0.0158 (16)0.0002 (15)0.0011 (16)
H(32)0.0226 (18)0.0321 (19)0.0305 (19)0.0103 (15)0.0007 (14)0.0028 (15)
H(34)0.0221 (18)0.0280 (19)0.034 (2)0.0118 (15)0.0023 (15)0.0056 (16)
H(36)0.0287 (19)0.036 (2)0.035 (2)0.0185 (17)0.0067 (15)0.0093 (16)
H(37)0.0297 (19)0.038 (2)0.0294 (19)0.0175 (17)0.0048 (15)0.0094 (17)
H(38)0.0291 (19)0.041 (2)0.0297 (19)0.0177 (17)0.0063 (15)0.0082 (17)
H(39)0.0186 (17)0.037 (2)0.0330 (19)0.0138 (15)0.0064 (14)0.0125 (16)
H(42)0.038 (2)0.0270 (19)0.0288 (19)0.0143 (16)0.0008 (16)0.0122 (15)
H(43)0.042 (2)0.038 (2)0.028 (2)0.0146 (18)0.0043 (17)0.0106 (17)
H(44)0.045 (2)0.042 (2)0.032 (2)0.020 (2)0.0029 (18)0.0060 (18)
H(45)0.045 (2)0.040 (2)0.029 (2)0.0148 (18)0.0072 (17)0.0086 (17)
H(46)0.0295 (19)0.0291 (19)0.0276 (19)0.0077 (16)0.0045 (15)0.0015 (15)
H(48)0.051 (2)0.040 (2)0.035 (2)0.031 (2)0.0100 (19)0.0055 (18)
H(49)0.061 (3)0.065 (3)0.050 (3)0.043 (3)0.020 (2)0.010 (2)
H(50)0.045 (2)0.068 (3)0.042 (2)0.035 (2)0.0141 (19)0.012 (2)
H(51)0.028 (2)0.049 (2)0.035 (2)0.0163 (18)0.0081 (16)0.0076 (18)
H(52)0.0205 (17)0.0287 (19)0.035 (2)0.0019 (15)0.0086 (15)0.0078 (16)
Geometric parameters (Å, º) top
S(1)—P(1)1.9552C(24)—H(24)1.0830
S(2)—P(2)1.9484C(25)—C(26)1.3902
P(1)—C(1)1.8275C(25)—H(25)1.0830
P(1)—C(15)1.8248C(26)—H(26)1.0830
P(1)—C(21)1.8249C(27)—C(28)1.4243
P(2)—C(27)1.8279C(27)—C(40)1.4242
P(2)—C(41)1.8278C(28)—C(29)1.4371
P(2)—C(47)1.8261C(28)—C(33)1.4407
C(1)—C(2)1.4227C(29)—C(30)1.3715
C(1)—C(14)1.4213C(29)—H(29)1.0830
C(2)—C(3)1.4341C(30)—C(31)1.4238
C(2)—C(7)1.4365C(30)—H(30)1.0830
C(3)—C(4)1.3683C(31)—C(32)1.3681
C(3)—H(3)1.0830C(31)—H(31)1.0830
C(4)—C(5)1.4238C(32)—C(33)1.4312
C(4)—H(4)1.0830C(32)—H(32)1.0830
C(5)—C(6)1.3637C(33)—C(34)1.3988
C(5)—H(5)1.0830C(34)—C(35)1.3960
C(6)—C(7)1.4321C(34)—H(34)1.0830
C(6)—H(6)1.0830C(35)—C(36)1.4314
C(7)—C(8)1.3938C(35)—C(40)1.4392
C(8)—C(9)1.3974C(36)—C(37)1.3662
C(8)—H(8)1.0830C(36)—H(36)1.0830
C(9)—C(10)1.4272C(37)—C(38)1.4248
C(9)—C(14)1.4384C(37)—H(37)1.0830
C(10)—C(11)1.3652C(38)—C(39)1.3727
C(10)—H(10)1.0830C(38)—H(38)1.0830
C(11)—C(12)1.4227C(39)—C(40)1.4343
C(11)—H(11)1.0830C(39)—H(39)1.0830
C(12)—C(13)1.3700C(41)—C(42)1.3983
C(12)—H(12)1.0830C(41)—C(46)1.3965
C(13)—C(14)1.4314C(42)—C(43)1.3929
C(13)—H(13)1.0830C(42)—H(42)1.0830
C(15)—C(16)1.4012C(43)—C(44)1.3916
C(15)—C(20)1.3956C(43)—H(43)1.0830
C(16)—C(17)1.3924C(44)—C(45)1.3929
C(16)—H(16)1.0830C(44)—H(44)1.0830
C(17)—C(18)1.3972C(45)—C(46)1.3951
C(17)—H(17)1.0830C(45)—H(45)1.0830
C(18)—C(19)1.3912C(46)—H(46)1.0830
C(18)—H(18)1.0830C(47)—C(48)1.3948
C(19)—C(20)1.3995C(47)—C(52)1.4000
C(19)—H(19)1.0830C(48)—C(49)1.3954
C(20)—H(20)1.0830C(48)—H(48)1.0830
C(21)—C(22)1.3929C(49)—C(50)1.3914
C(21)—C(26)1.3996C(49)—H(49)1.0830
C(22)—C(23)1.3950C(50)—C(51)1.3945
C(22)—H(22)1.0830C(50)—H(50)1.0830
C(23)—C(24)1.3898C(51)—C(52)1.3912
C(23)—H(23)1.0830C(51)—H(51)1.0830
C(24)—C(25)1.3950C(52)—H(52)1.0830
S(1)—P(1)—C(1)116.1793C(24)—C(25)—C(26)119.8318
S(1)—P(1)—C(15)112.5185C(24)—C(25)—H(25)120.3931
S(1)—P(1)—C(21)113.0525C(26)—C(25)—H(25)119.7749
C(1)—P(1)—C(15)109.0071C(21)—C(26)—C(25)120.2173
C(1)—P(1)—C(21)103.0856C(21)—C(26)—H(26)120.3164
C(15)—P(1)—C(21)101.6528C(25)—C(26)—H(26)119.3557
S(2)—P(2)—C(27)113.9376P(2)—C(27)—C(28)120.6128
S(2)—P(2)—C(41)112.7928P(2)—C(27)—C(40)119.7341
S(2)—P(2)—C(47)112.9175C(28)—C(27)—C(40)119.5478
C(27)—P(2)—C(41)108.1314C(27)—C(28)—C(29)124.0111
C(27)—P(2)—C(47)107.1116C(27)—C(28)—C(33)119.0164
C(41)—P(2)—C(47)101.0087C(29)—C(28)—C(33)116.8151
P(1)—C(1)—C(2)116.8131C(28)—C(29)—C(30)121.3209
P(1)—C(1)—C(14)123.4395C(28)—C(29)—H(29)120.4468
C(2)—C(1)—C(14)119.6477C(30)—C(29)—H(29)118.1120
C(1)—C(2)—C(3)123.4677C(29)—C(30)—C(31)121.0510
C(1)—C(2)—C(7)119.4474C(29)—C(30)—H(30)119.1706
C(3)—C(2)—C(7)117.0772C(31)—C(30)—H(30)119.7680
C(2)—C(3)—C(4)121.2356C(30)—C(31)—C(32)119.8073
C(2)—C(3)—H(3)119.4958C(30)—C(31)—H(31)120.0836
C(4)—C(3)—H(3)119.1844C(32)—C(31)—H(31)120.0716
C(3)—C(4)—C(5)121.0543C(31)—C(32)—C(33)120.5407
C(3)—C(4)—H(4)119.5441C(31)—C(32)—H(32)122.5454
C(5)—C(4)—H(4)119.3888C(33)—C(32)—H(32)116.8861
C(4)—C(5)—C(6)119.7171C(28)—C(33)—C(32)120.1894
C(4)—C(5)—H(5)118.6615C(28)—C(33)—C(34)119.8612
C(6)—C(5)—H(5)121.4833C(32)—C(33)—C(34)119.9156
C(5)—C(6)—C(7)120.6879C(33)—C(34)—C(35)121.1879
C(5)—C(6)—H(6)122.5605C(33)—C(34)—H(34)119.8584
C(7)—C(6)—H(6)116.7005C(35)—C(34)—H(34)118.9018
C(2)—C(7)—C(6)119.9432C(34)—C(35)—C(36)120.1003
C(2)—C(7)—C(8)119.5054C(34)—C(35)—C(40)119.7662
C(6)—C(7)—C(8)120.5430C(36)—C(35)—C(40)120.1014
C(7)—C(8)—C(9)121.2558C(35)—C(36)—C(37)120.6824
C(7)—C(8)—H(8)118.0952C(35)—C(36)—H(36)117.8906
C(9)—C(8)—H(8)120.5901C(37)—C(36)—H(36)121.4058
C(8)—C(9)—C(10)119.7973C(36)—C(37)—C(38)119.6676
C(8)—C(9)—C(14)120.0562C(36)—C(37)—H(37)121.5029
C(10)—C(9)—C(14)120.1287C(38)—C(37)—H(37)118.7988
C(9)—C(10)—C(11)121.1224C(37)—C(38)—C(39)121.1023
C(9)—C(10)—H(10)117.5403C(37)—C(38)—H(38)119.5959
C(11)—C(10)—H(10)121.2597C(39)—C(38)—H(38)119.2935
C(10)—C(11)—C(12)119.1734C(38)—C(39)—C(40)121.2294
C(10)—C(11)—H(11)121.2923C(38)—C(39)—H(39)119.5768
C(12)—C(11)—H(11)119.4236C(40)—C(39)—H(39)118.9709
C(11)—C(12)—C(13)121.3229C(27)—C(40)—C(35)119.2665
C(11)—C(12)—H(12)118.5846C(27)—C(40)—C(39)123.5831
C(13)—C(12)—H(12)120.0275C(35)—C(40)—C(39)117.0035
C(12)—C(13)—C(14)121.4233P(2)—C(41)—C(42)121.8119
C(12)—C(13)—H(13)119.7436P(2)—C(41)—C(46)118.4656
C(14)—C(13)—H(13)118.6473C(42)—C(41)—C(46)119.5428
C(1)—C(14)—C(9)118.8816C(41)—C(42)—C(43)119.9460
C(1)—C(14)—C(13)124.2486C(41)—C(42)—H(42)121.6181
C(9)—C(14)—C(13)116.7834C(43)—C(42)—H(42)118.4324
P(1)—C(15)—C(16)120.7807C(42)—C(43)—C(44)120.4306
P(1)—C(15)—C(20)119.3950C(42)—C(43)—H(43)118.9978
C(16)—C(15)—C(20)119.7502C(44)—C(43)—H(43)120.5709
C(15)—C(16)—C(17)120.1221C(43)—C(44)—C(45)119.7796
C(15)—C(16)—H(16)120.6882C(43)—C(44)—H(44)119.5999
C(17)—C(16)—H(16)119.1737C(45)—C(44)—H(44)120.6194
C(16)—C(17)—C(18)120.0379C(44)—C(45)—C(46)120.0328
C(16)—C(17)—H(17)119.5916C(44)—C(45)—H(45)120.4753
C(18)—C(17)—H(17)120.3705C(46)—C(45)—H(45)119.4884
C(17)—C(18)—C(19)119.9737C(41)—C(46)—C(45)120.2508
C(17)—C(18)—H(18)119.7934C(41)—C(46)—H(46)118.8682
C(19)—C(18)—H(18)120.2246C(45)—C(46)—H(46)120.8809
C(18)—C(19)—C(20)120.1667P(2)—C(47)—C(48)118.4578
C(18)—C(19)—H(19)120.1467P(2)—C(47)—C(52)121.8935
C(20)—C(19)—H(19)119.6865C(48)—C(47)—C(52)119.6098
C(15)—C(20)—C(19)119.9330C(47)—C(48)—C(49)120.1639
C(15)—C(20)—H(20)119.5237C(47)—C(48)—H(48)119.0803
C(19)—C(20)—H(20)120.5426C(49)—C(48)—H(48)120.7553
P(1)—C(21)—C(22)119.1276C(48)—C(49)—C(50)120.2302
P(1)—C(21)—C(26)121.1840C(48)—C(49)—H(49)119.4156
C(22)—C(21)—C(26)119.6743C(50)—C(49)—H(49)120.3513
C(21)—C(22)—C(23)120.0528C(49)—C(50)—C(51)119.5990
C(21)—C(22)—H(22)118.8035C(49)—C(50)—H(50)120.5257
C(23)—C(22)—H(22)121.0995C(51)—C(50)—H(50)119.8751
C(22)—C(23)—C(24)120.0504C(50)—C(51)—C(52)120.4915
C(22)—C(23)—H(23)119.7995C(50)—C(51)—H(51)120.4050
C(24)—C(23)—H(23)120.1430C(52)—C(51)—H(51)119.1018
C(23)—C(24)—C(25)120.1425C(47)—C(52)—C(51)119.9049
C(23)—C(24)—H(24)120.0890C(47)—C(52)—H(52)121.0225
C(25)—C(24)—H(24)119.7638C(51)—C(52)—H(52)119.0202
(SPAnH_AnisoQ0) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Refinement on F21044 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.014 w2 = 1/[s2(Fo2)]
wR(F2) = 0.021(Δ/σ)max < 0.001
S = 1.54Δρmax = 0.18 e Å3
41640 reflectionsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.338710 (8)0.550029 (7)0.771169 (4)0.015
S(2)0.790617 (10)0.537316 (7)0.663487 (5)0.021
P(1)0.240530 (3)0.387120 (3)0.786503 (2)0.01
P(2)0.897290 (8)0.702385 (6)0.655782 (4)0.012
C(1)0.171020 (11)0.374958 (10)0.881910 (6)0.011
C(2)0.039150 (12)0.387532 (10)0.891256 (6)0.011
C(3)0.021017 (13)0.439070 (11)0.840370 (6)0.013
C(4)0.151135 (13)0.444530 (12)0.849779 (7)0.016
C(5)0.23240 (3)0.39753 (3)0.909779 (19)0.018
C(6)0.176484 (13)0.353053 (13)0.961980 (8)0.016
C(7)0.038896 (12)0.349043 (10)0.955328 (6)0.012
C(8)0.021298 (12)0.309866 (11)1.011353 (7)0.013
C(9)0.159550 (12)0.313817 (10)1.009074 (6)0.011
C(10)0.224313 (13)0.287351 (11)1.072641 (7)0.014
C(11)0.361303 (14)0.295534 (12)1.073726 (7)0.016
C(12)0.44079 (3)0.33228 (3)1.010645 (18)0.018
C(13)0.381476 (12)0.356712 (12)0.948080 (7)0.015
C(14)0.237515 (11)0.347349 (10)0.943790 (6)0.011
C(15)0.347442 (11)0.296699 (10)0.767151 (6)0.011
C(16)0.295337 (13)0.177707 (11)0.775857 (8)0.015
C(17)0.375686 (14)0.108216 (11)0.757686 (8)0.016
C(18)0.507354 (14)0.156323 (12)0.729296 (8)0.017
C(19)0.558967 (13)0.274192 (11)0.720094 (7)0.015
C(20)0.479728 (12)0.345051 (10)0.739673 (7)0.013
C(21)0.084036 (12)0.298658 (10)0.715628 (6)0.011
C(22)0.067445 (14)0.337647 (11)0.647451 (7)0.015
C(23)0.054625 (16)0.274524 (14)0.594359 (8)0.019
C(24)0.15935 (3)0.17206 (3)0.609074 (18)0.019
C(25)0.141681 (14)0.130922 (12)0.676271 (8)0.017
C(26)0.020474 (13)0.194201 (11)0.729467 (7)0.014
C(27)0.925901 (12)0.813232 (10)0.748496 (6)0.011
C(28)1.048265 (12)0.847137 (10)0.802855 (6)0.011
C(29)1.140706 (13)0.782959 (11)0.798685 (7)0.013
C(30)1.255451 (13)0.818598 (12)0.853822 (7)0.016
C(31)1.288813 (14)0.922164 (13)0.916395 (8)0.017
C(32)1.201650 (13)0.984189 (12)0.924288 (7)0.016
C(33)1.077534 (12)0.946289 (10)0.869813 (6)0.012
C(34)0.981935 (13)1.003081 (10)0.883044 (7)0.013
C(35)0.852176 (13)0.959297 (10)0.836354 (6)0.012
C(36)0.748734 (14)1.009494 (12)0.857104 (8)0.016
C(37)0.616415 (15)0.960103 (13)0.816460 (8)0.018
C(38)0.581198 (14)0.857873 (14)0.752545 (8)0.018
C(39)0.679935 (13)0.810908 (12)0.728818 (7)0.015
C(40)0.820901 (12)0.860896 (10)0.768806 (6)0.012
C(41)0.815808 (13)0.746836 (10)0.579336 (6)0.013
C(42)0.869499 (14)0.864431 (12)0.568405 (7)0.016
C(43)0.81299 (4)0.89189 (3)0.504681 (18)0.019
C(44)0.70259 (4)0.80308 (3)0.451915 (18)0.021
C(45)0.64713 (4)0.68629 (3)0.463436 (18)0.021
C(46)0.70364 (3)0.65820 (3)0.526999 (17)0.017
C(47)1.07131 (3)0.72516 (3)0.621510 (15)0.014
C(48)1.10159 (4)0.62437 (3)0.591598 (18)0.021
C(49)1.23143 (4)0.63785 (4)0.56214 (2)0.028
C(50)1.33138 (4)0.75186 (4)0.56244 (2)0.028
C(51)1.30125 (4)0.85263 (4)0.592606 (19)0.023
C(52)1.17194 (3)0.83984 (3)0.621970 (17)0.017
H(3)0.039870.4788020.7956820.029
H(4)0.1921250.4869210.8118280.032
H(5)0.3347970.403810.9152430.039
H(6)0.2303960.3228791.0114260.034
H(8)0.0403610.2799351.0585430.031
H(10)0.1627150.2651861.1213740.032
H(11)0.4125220.2800071.1232960.037
H(12)0.5516560.3449771.0142230.04
H(13)0.4464970.3907480.9030520.034
H(16)0.1936850.1392430.7980180.032
H(17)0.3355030.016930.765750.034
H(18)0.56970.102090.7154760.033
H(19)0.6606950.311560.6977720.033
H(20)0.5199670.4372470.7334070.03
H(22)0.1486360.4191810.6378880.034
H(23)0.0682620.3063960.5421590.041
H(24)0.2555390.1245350.5687980.039
H(25)0.2217190.0498230.6871780.036
H(26)0.0108750.1650450.7834160.032
H(29)1.1172580.7013460.7538290.029
H(30)1.3201940.7658580.8500950.033
H(31)1.38080.9498810.9588770.036
H(32)1.2203091.0614020.9721630.033
H(34)1.0062391.0801760.9318140.031
H(36)0.7778911.0858970.906810.034
H(37)0.5358070.9950380.8328530.035
H(38)0.4743490.8154290.7227320.036
H(39)0.6486440.7299390.682490.031
H(42)0.9540630.936110.6088520.033
H(43)0.8558940.9833840.497030.039
H(44)0.6601720.8256470.4024440.044
H(45)0.5609020.6165050.4229450.043
H(46)0.6614890.5678590.5367760.034
H(48)1.0233750.5360470.5918230.042
H(49)1.2532290.5588450.5385540.057
H(50)1.4322520.7628150.5396180.052
H(51)1.3785450.9419330.5938920.041
H(52)1.1528980.9196680.6472130.034
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.016451 (12)0.010793 (10)0.018674 (12)0.004081 (9)0.003064 (9)0.005350 (8)
S(2)0.02908 (4)0.01212 (3)0.01727 (3)0.00351 (3)0.00259 (3)0.00547 (2)
P(1)0.010762 (10)0.010257 (9)0.009371 (9)0.004294 (8)0.002103 (7)0.003416 (7)
P(2)0.015566 (12)0.010455 (10)0.008939 (9)0.004906 (9)0.001728 (8)0.002361 (7)
C(1)0.01114 (3)0.01383 (3)0.00902 (3)0.00591 (3)0.00182 (2)0.00343 (3)
C(2)0.01149 (3)0.01429 (3)0.00965 (3)0.00641 (3)0.00184 (3)0.00306 (3)
C(3)0.01439 (4)0.01696 (4)0.01110 (3)0.00893 (3)0.00175 (3)0.00381 (3)
C(4)0.01481 (4)0.02126 (5)0.01388 (4)0.01052 (4)0.00118 (3)0.00434 (3)
C(5)0.01323 (4)0.02738 (6)0.01787 (4)0.01096 (4)0.00312 (3)0.00759 (4)
C(6)0.01233 (4)0.02414 (5)0.01605 (4)0.00893 (4)0.00422 (3)0.00725 (4)
C(7)0.01120 (3)0.01621 (4)0.01102 (3)0.00621 (3)0.00248 (3)0.00403 (3)
C(8)0.01209 (3)0.01667 (4)0.01143 (3)0.00593 (3)0.00314 (3)0.00531 (3)
C(9)0.01169 (3)0.01318 (3)0.00972 (3)0.00488 (3)0.00171 (3)0.00392 (3)
C(10)0.01442 (4)0.01694 (4)0.01164 (3)0.00598 (3)0.00161 (3)0.00642 (3)
C(11)0.01474 (4)0.02226 (5)0.01405 (4)0.00739 (4)0.00039 (3)0.00824 (3)
C(12)0.01288 (4)0.02948 (6)0.01545 (4)0.00925 (4)0.00134 (3)0.00999 (4)
C(13)0.01111 (3)0.02349 (5)0.01253 (3)0.00727 (3)0.00179 (3)0.00717 (3)
C(14)0.01055 (3)0.01340 (3)0.00942 (3)0.00493 (3)0.00129 (2)0.00357 (3)
C(15)0.01150 (3)0.01166 (3)0.01221 (3)0.00496 (3)0.00315 (3)0.00428 (3)
C(16)0.01416 (4)0.01304 (4)0.01996 (4)0.00627 (3)0.00557 (3)0.00744 (3)
C(17)0.01644 (4)0.01397 (4)0.02229 (5)0.00794 (3)0.00454 (4)0.00703 (3)
C(18)0.01540 (4)0.01647 (4)0.02091 (5)0.00905 (4)0.00383 (3)0.00525 (3)
C(19)0.01238 (4)0.01613 (4)0.01829 (4)0.00650 (3)0.00416 (3)0.00442 (3)
C(20)0.01159 (3)0.01287 (3)0.01423 (4)0.00453 (3)0.00346 (3)0.00394 (3)
C(21)0.01278 (3)0.01218 (3)0.00934 (3)0.00494 (3)0.00142 (3)0.00347 (3)
C(22)0.01744 (4)0.01711 (4)0.01080 (3)0.00639 (4)0.00104 (3)0.00577 (3)
C(23)0.02185 (5)0.02249 (5)0.01248 (4)0.00764 (4)0.00261 (3)0.00527 (4)
C(24)0.01868 (5)0.02056 (5)0.01536 (4)0.00589 (4)0.00410 (4)0.00171 (4)
C(25)0.01553 (4)0.01539 (4)0.01638 (4)0.00300 (3)0.00142 (3)0.00252 (3)
C(26)0.01465 (4)0.01315 (3)0.01282 (3)0.00309 (3)0.00005 (3)0.00438 (3)
C(27)0.01287 (3)0.01223 (3)0.00912 (3)0.00540 (3)0.00172 (3)0.00222 (3)
C(28)0.01232 (3)0.01218 (3)0.00951 (3)0.00504 (3)0.00189 (3)0.00233 (3)
C(29)0.01500 (4)0.01587 (4)0.01131 (3)0.00811 (3)0.00213 (3)0.00312 (3)
C(30)0.01452 (4)0.02070 (5)0.01419 (4)0.00889 (4)0.00187 (3)0.00429 (3)
C(31)0.01327 (4)0.02182 (5)0.01538 (4)0.00608 (4)0.00055 (3)0.00220 (4)
C(32)0.01374 (4)0.01664 (4)0.01368 (4)0.00396 (3)0.00041 (3)0.00027 (3)
C(33)0.01251 (3)0.01202 (3)0.01101 (3)0.00401 (3)0.00155 (3)0.00141 (3)
C(34)0.01485 (4)0.01188 (3)0.01282 (3)0.00516 (3)0.00219 (3)0.00091 (3)
C(35)0.01445 (4)0.01233 (3)0.01198 (3)0.00647 (3)0.00318 (3)0.00314 (3)
C(36)0.01834 (4)0.01658 (4)0.01673 (4)0.01042 (4)0.00525 (3)0.00457 (3)
C(37)0.01785 (5)0.02293 (5)0.01904 (4)0.01275 (4)0.00555 (4)0.00790 (4)
C(38)0.01470 (4)0.02475 (5)0.01642 (4)0.00985 (4)0.00288 (3)0.00710 (4)
C(39)0.01331 (4)0.01943 (4)0.01255 (3)0.00669 (3)0.00145 (3)0.00392 (3)
C(40)0.01281 (3)0.01303 (3)0.01031 (3)0.00575 (3)0.00222 (3)0.00332 (3)
C(41)0.01580 (4)0.01341 (4)0.00983 (3)0.00539 (3)0.00054 (3)0.00224 (3)
C(42)0.01942 (4)0.01475 (4)0.01371 (4)0.00608 (4)0.00056 (3)0.00462 (3)
C(43)0.02512 (5)0.02015 (5)0.01530 (4)0.01099 (4)0.00024 (4)0.00666 (4)
C(44)0.02623 (6)0.02624 (6)0.01343 (4)0.01420 (5)0.00190 (4)0.00396 (4)
C(45)0.02270 (5)0.02374 (5)0.01438 (4)0.00915 (5)0.00448 (4)0.00047 (4)
C(46)0.01877 (5)0.01649 (4)0.01297 (4)0.00523 (4)0.00178 (3)0.00073 (3)
C(47)0.01864 (4)0.01636 (4)0.01047 (3)0.00994 (4)0.00323 (3)0.00295 (3)
C(48)0.02991 (6)0.02248 (5)0.01611 (4)0.01811 (5)0.00501 (4)0.00306 (4)
C(49)0.03450 (8)0.03841 (9)0.02215 (6)0.02759 (8)0.00818 (5)0.00403 (5)
C(50)0.02405 (6)0.04718 (10)0.02012 (5)0.02214 (7)0.00754 (5)0.00613 (6)
C(51)0.01681 (5)0.03437 (7)0.01862 (5)0.01011 (5)0.00529 (4)0.00635 (5)
C(52)0.01610 (4)0.02006 (5)0.01586 (4)0.00760 (4)0.00430 (3)0.00429 (3)
H(3)0.0330 (18)0.0367 (19)0.0280 (17)0.0230 (15)0.0051 (14)0.0114 (15)
H(4)0.0291 (17)0.044 (2)0.0310 (18)0.0182 (15)0.0044 (14)0.0144 (16)
H(5)0.0276 (19)0.062 (2)0.043 (2)0.0288 (18)0.0109 (16)0.0252 (18)
H(6)0.0244 (17)0.053 (2)0.0319 (19)0.0172 (16)0.0106 (14)0.0214 (17)
H(8)0.039 (2)0.0318 (19)0.0237 (17)0.0124 (15)0.0013 (15)0.0105 (15)
H(10)0.0269 (17)0.045 (2)0.0289 (18)0.0170 (15)0.0053 (14)0.0149 (15)
H(11)0.0298 (18)0.057 (2)0.0300 (19)0.0195 (17)0.0006 (14)0.0198 (17)
H(12)0.0212 (18)0.067 (3)0.039 (2)0.0189 (17)0.0062 (15)0.0269 (18)
H(13)0.0229 (16)0.053 (2)0.0307 (18)0.0151 (15)0.0087 (14)0.0206 (16)
H(16)0.0280 (18)0.0240 (16)0.048 (2)0.0104 (14)0.0171 (15)0.0152 (15)
H(17)0.0319 (18)0.0246 (18)0.051 (2)0.0131 (15)0.0116 (16)0.0136 (16)
H(18)0.0305 (18)0.0333 (19)0.045 (2)0.0202 (15)0.0086 (15)0.0110 (16)
H(19)0.0272 (18)0.0313 (18)0.043 (2)0.0119 (15)0.0131 (15)0.0128 (15)
H(20)0.0259 (16)0.0260 (18)0.0368 (19)0.0073 (14)0.0070 (14)0.0097 (14)
H(22)0.0328 (19)0.033 (2)0.0307 (18)0.0054 (16)0.0018 (14)0.0131 (15)
H(23)0.040 (2)0.047 (2)0.032 (2)0.0085 (17)0.0048 (16)0.0189 (17)
H(24)0.037 (2)0.040 (2)0.0331 (19)0.0090 (17)0.0133 (16)0.0061 (16)
H(25)0.0274 (18)0.0298 (19)0.040 (2)0.0026 (15)0.0049 (15)0.0119 (15)
H(26)0.0325 (18)0.0315 (18)0.0250 (17)0.0016 (14)0.0005 (14)0.0130 (14)
H(29)0.0356 (18)0.0268 (18)0.0266 (17)0.0167 (15)0.0020 (14)0.0033 (14)
H(30)0.0292 (18)0.0360 (19)0.0368 (19)0.0179 (15)0.0003 (14)0.0063 (15)
H(31)0.0281 (18)0.044 (2)0.0338 (19)0.0153 (16)0.0084 (15)0.0012 (16)
H(32)0.0301 (17)0.0307 (19)0.0315 (18)0.0109 (15)0.0004 (14)0.0045 (15)
H(34)0.0293 (18)0.0275 (18)0.0340 (19)0.0124 (14)0.0007 (14)0.0020 (15)
H(36)0.0356 (19)0.035 (2)0.0336 (19)0.0187 (16)0.0043 (15)0.0014 (16)
H(37)0.0315 (19)0.046 (2)0.0381 (19)0.0257 (17)0.0087 (15)0.0096 (16)
H(38)0.0239 (18)0.048 (2)0.0354 (19)0.0147 (17)0.0003 (15)0.0069 (17)
H(39)0.0251 (17)0.035 (2)0.0333 (19)0.0139 (15)0.0038 (14)0.0040 (16)
H(42)0.038 (2)0.0268 (18)0.0313 (18)0.0086 (16)0.0056 (15)0.0075 (15)
H(43)0.049 (2)0.032 (2)0.036 (2)0.0118 (17)0.0038 (16)0.0148 (16)
H(44)0.053 (2)0.052 (2)0.031 (2)0.0249 (19)0.0073 (17)0.0111 (17)
H(45)0.046 (2)0.041 (2)0.0311 (19)0.0085 (18)0.0157 (17)0.0035 (17)
H(46)0.0364 (19)0.0227 (18)0.0370 (19)0.0049 (15)0.0033 (15)0.0057 (15)
H(48)0.052 (2)0.033 (2)0.045 (2)0.0229 (19)0.0113 (18)0.0075 (17)
H(49)0.072 (3)0.062 (3)0.058 (3)0.051 (2)0.023 (2)0.007 (2)
H(50)0.040 (2)0.080 (3)0.051 (2)0.038 (2)0.0227 (19)0.017 (2)
H(51)0.0292 (19)0.043 (2)0.045 (2)0.0082 (17)0.0088 (16)0.0090 (18)
H(52)0.0286 (17)0.0260 (18)0.042 (2)0.0069 (14)0.0113 (15)0.0041 (15)
Geometric parameters (Å, º) top
S(1)—P(1)1.9552 (1)C(24)—H(24)1.0830 (3)
S(2)—P(2)1.9484 (1)C(25)—C(26)1.3904 (2)
P(1)—C(1)1.8275 (1)C(25)—H(25)1.0830 (1)
P(1)—C(15)1.8248 (1)C(26)—H(26)1.0830 (1)
P(1)—C(21)1.8249 (1)C(27)—C(28)1.4243 (1)
P(2)—C(27)1.8279 (1)C(27)—C(40)1.4242 (2)
P(2)—C(41)1.8278 (1)C(28)—C(29)1.4372 (2)
P(2)—C(47)1.8262 (3)C(28)—C(33)1.4407 (1)
C(1)—C(2)1.4227 (1)C(29)—C(30)1.3717 (2)
C(1)—C(14)1.4213 (1)C(29)—H(29)1.0830 (1)
C(2)—C(3)1.4341 (2)C(30)—C(31)1.4239 (2)
C(2)—C(7)1.4365 (1)C(30)—H(30)1.0830 (1)
C(3)—C(4)1.3685 (2)C(31)—C(32)1.3682 (2)
C(3)—H(3)1.0830 (1)C(31)—H(31)1.0830 (1)
C(4)—C(5)1.4240 (3)C(32)—C(33)1.4313 (2)
C(4)—H(4)1.0830 (1)C(32)—H(32)1.0830 (1)
C(5)—C(6)1.3639 (3)C(33)—C(34)1.3989 (2)
C(5)—H(5)1.0830 (3)C(34)—C(35)1.3960 (2)
C(6)—C(7)1.4322 (2)C(34)—H(34)1.0830 (1)
C(6)—H(6)1.0830 (1)C(35)—C(36)1.4315 (2)
C(7)—C(8)1.3939 (2)C(35)—C(40)1.4392 (2)
C(8)—C(9)1.3975 (2)C(36)—C(37)1.3663 (2)
C(8)—H(8)1.0830 (1)C(36)—H(36)1.0830 (1)
C(9)—C(10)1.4272 (2)C(37)—C(38)1.4250 (2)
C(9)—C(14)1.4384 (1)C(37)—H(37)1.0830 (1)
C(10)—C(11)1.3652 (2)C(38)—C(39)1.3728 (2)
C(10)—H(10)1.0830 (1)C(38)—H(38)1.0830 (1)
C(11)—C(12)1.4229 (3)C(39)—C(40)1.4343 (2)
C(11)—H(11)1.0830 (1)C(39)—H(39)1.0830 (1)
C(12)—C(13)1.3702 (3)C(41)—C(42)1.3984 (2)
C(12)—H(12)1.0830 (3)C(41)—C(46)1.3968 (3)
C(13)—C(14)1.4315 (2)C(42)—C(43)1.3932 (3)
C(13)—H(13)1.0830 (1)C(42)—H(42)1.0830 (1)
C(15)—C(16)1.4012 (2)C(43)—C(44)1.3919 (5)
C(15)—C(20)1.3957 (1)C(43)—H(43)1.0830 (3)
C(16)—C(17)1.3925 (2)C(44)—C(45)1.3932 (5)
C(16)—H(16)1.0830 (1)C(44)—H(44)1.0830 (3)
C(17)—C(18)1.3973 (2)C(45)—C(46)1.3953 (4)
C(17)—H(17)1.0830 (1)C(45)—H(45)1.0830 (3)
C(18)—C(19)1.3913 (2)C(46)—H(46)1.0830 (3)
C(18)—H(18)1.0830 (1)C(47)—C(48)1.3950 (4)
C(19)—C(20)1.3995 (2)C(47)—C(52)1.3999 (4)
C(19)—H(19)1.0830 (1)C(48)—C(49)1.3958 (5)
C(20)—H(20)1.0830 (1)C(48)—H(48)1.0830 (4)
C(21)—C(22)1.3930 (1)C(49)—C(50)1.3920 (6)
C(21)—C(26)1.3996 (2)C(49)—H(49)1.0830 (4)
C(22)—C(23)1.3951 (2)C(50)—C(51)1.3949 (6)
C(22)—H(22)1.0830 (1)C(50)—H(50)1.0830 (4)
C(23)—C(24)1.3900 (4)C(51)—C(52)1.3917 (4)
C(23)—H(23)1.0830 (1)C(51)—H(51)1.0830 (4)
C(24)—C(25)1.3952 (3)C(52)—H(52)1.0830 (3)
S(1)—P(1)—C(1)116.180 (4)C(24)—C(25)—C(26)119.838 (16)
S(1)—P(1)—C(15)112.519 (4)C(24)—C(25)—H(25)120.387 (17)
S(1)—P(1)—C(21)113.052 (4)C(26)—C(25)—H(25)119.774 (12)
C(1)—P(1)—C(15)109.008 (5)C(21)—C(26)—C(25)120.213 (11)
C(1)—P(1)—C(21)103.085 (5)C(21)—C(26)—H(26)120.342 (11)
C(15)—P(1)—C(21)101.652 (5)C(25)—C(26)—H(26)119.334 (11)
S(2)—P(2)—C(27)113.939 (5)P(2)—C(27)—C(28)120.613 (8)
S(2)—P(2)—C(41)112.793 (6)P(2)—C(27)—C(40)119.735 (8)
S(2)—P(2)—C(47)112.922 (10)C(28)—C(27)—C(40)119.547 (10)
C(27)—P(2)—C(41)108.129 (6)C(27)—C(28)—C(29)124.006 (10)
C(27)—P(2)—C(47)107.112 (10)C(27)—C(28)—C(33)119.016 (10)
C(41)—P(2)—C(47)101.003 (9)C(29)—C(28)—C(33)116.820 (10)
P(1)—C(1)—C(2)116.812 (8)C(28)—C(29)—C(30)121.319 (11)
P(1)—C(1)—C(14)123.439 (8)C(28)—C(29)—H(29)120.452 (10)
C(2)—C(1)—C(14)119.648 (9)C(30)—C(29)—H(29)118.109 (11)
C(1)—C(2)—C(3)123.464 (10)C(29)—C(30)—C(31)121.049 (12)
C(1)—C(2)—C(7)119.446 (10)C(29)—C(30)—H(30)119.183 (12)
C(3)—C(2)—C(7)117.082 (10)C(31)—C(30)—H(30)119.758 (12)
C(2)—C(3)—C(4)121.230 (11)C(30)—C(31)—C(32)119.809 (11)
C(2)—C(3)—H(3)119.499 (10)C(30)—C(31)—H(31)120.092 (13)
C(4)—C(3)—H(3)119.187 (11)C(32)—C(31)—H(31)120.061 (13)
C(3)—C(4)—C(5)121.062 (15)C(31)—C(32)—C(33)120.536 (11)
C(3)—C(4)—H(4)119.551 (12)C(31)—C(32)—H(32)122.545 (12)
C(5)—C(4)—H(4)119.375 (16)C(33)—C(32)—H(32)116.891 (12)
C(4)—C(5)—C(6)119.70 (2)C(28)—C(33)—C(32)120.191 (11)
C(4)—C(5)—H(5)118.67 (3)C(28)—C(33)—C(34)119.866 (10)
C(6)—C(5)—H(5)121.48 (3)C(32)—C(33)—C(34)119.909 (10)
C(5)—C(6)—C(7)120.692 (16)C(33)—C(34)—C(35)121.181 (11)
C(5)—C(6)—H(6)122.548 (16)C(33)—C(34)—H(34)119.863 (11)
C(7)—C(6)—H(6)116.710 (11)C(35)—C(34)—H(34)118.905 (11)
C(2)—C(7)—C(6)119.947 (10)C(34)—C(35)—C(36)120.094 (11)
C(2)—C(7)—C(8)119.512 (10)C(34)—C(35)—C(40)119.771 (10)
C(6)—C(7)—C(8)120.533 (10)C(36)—C(35)—C(40)120.103 (11)
C(7)—C(8)—C(9)121.246 (10)C(35)—C(36)—C(37)120.680 (12)
C(7)—C(8)—H(8)118.102 (10)C(35)—C(36)—H(36)117.895 (12)
C(9)—C(8)—H(8)120.593 (10)C(37)—C(36)—H(36)121.404 (12)
C(8)—C(9)—C(10)119.790 (10)C(36)—C(37)—C(38)119.667 (12)
C(8)—C(9)—C(14)120.061 (10)C(36)—C(37)—H(37)121.513 (14)
C(10)—C(9)—C(14)120.131 (10)C(38)—C(37)—H(37)118.788 (13)
C(9)—C(10)—C(11)121.119 (11)C(37)—C(38)—C(39)121.102 (12)
C(9)—C(10)—H(10)117.543 (11)C(37)—C(38)—H(38)119.603 (12)
C(11)—C(10)—H(10)121.260 (11)C(39)—C(38)—H(38)119.287 (13)
C(10)—C(11)—C(12)119.180 (15)C(38)—C(39)—C(40)121.225 (12)
C(10)—C(11)—H(11)121.305 (12)C(38)—C(39)—H(39)119.574 (12)
C(12)—C(11)—H(11)119.404 (16)C(40)—C(39)—H(39)118.978 (11)
C(11)—C(12)—C(13)121.31 (2)C(27)—C(40)—C(35)119.265 (10)
C(11)—C(12)—H(12)118.60 (2)C(27)—C(40)—C(39)123.578 (10)
C(13)—C(12)—H(12)120.03 (3)C(35)—C(40)—C(39)117.010 (10)
C(12)—C(13)—C(14)121.427 (16)P(2)—C(41)—C(42)121.808 (9)
C(12)—C(13)—H(13)119.736 (16)P(2)—C(41)—C(46)118.458 (15)
C(14)—C(13)—H(13)118.651 (10)C(42)—C(41)—C(46)119.554 (17)
C(1)—C(14)—C(9)118.881 (10)C(41)—C(42)—C(43)119.946 (17)
C(1)—C(14)—C(13)124.245 (10)C(41)—C(42)—H(42)121.644 (11)
C(9)—C(14)—C(13)116.787 (10)C(43)—C(42)—H(42)118.406 (17)
P(1)—C(15)—C(16)120.776 (8)C(42)—C(43)—C(44)120.42 (3)
P(1)—C(15)—C(20)119.391 (8)C(42)—C(43)—H(43)119.00 (3)
C(16)—C(15)—C(20)119.759 (11)C(44)—C(43)—H(43)120.57 (3)
C(15)—C(16)—C(17)120.120 (11)C(43)—C(44)—C(45)119.78 (3)
C(15)—C(16)—H(16)120.715 (11)C(43)—C(44)—H(44)119.59 (3)
C(17)—C(16)—H(16)119.149 (11)C(45)—C(44)—H(44)120.63 (3)
C(16)—C(17)—C(18)120.034 (11)C(44)—C(45)—C(46)120.03 (3)
C(16)—C(17)—H(17)119.595 (12)C(44)—C(45)—H(45)120.47 (3)
C(18)—C(17)—H(17)120.371 (11)C(46)—C(45)—H(45)119.49 (3)
C(17)—C(18)—C(19)119.976 (11)C(41)—C(46)—C(45)120.25 (3)
C(17)—C(18)—H(18)119.791 (12)C(41)—C(46)—H(46)118.89 (3)
C(19)—C(18)—H(18)120.225 (12)C(45)—C(46)—H(46)120.87 (3)
C(18)—C(19)—C(20)120.168 (11)P(2)—C(47)—C(48)118.43 (2)
C(18)—C(19)—H(19)120.147 (11)P(2)—C(47)—C(52)121.89 (2)
C(20)—C(19)—H(19)119.686 (11)C(48)—C(47)—C(52)119.64 (3)
C(15)—C(20)—C(19)119.928 (11)C(47)—C(48)—C(49)120.15 (3)
C(15)—C(20)—H(20)119.545 (11)C(47)—C(48)—H(48)119.13 (3)
C(19)—C(20)—H(20)120.526 (10)C(49)—C(48)—H(48)120.73 (3)
P(1)—C(21)—C(22)119.123 (9)C(48)—C(49)—C(50)120.22 (3)
P(1)—C(21)—C(26)121.180 (8)C(48)—C(49)—H(49)119.43 (4)
C(22)—C(21)—C(26)119.683 (11)C(50)—C(49)—H(49)120.35 (4)
C(21)—C(22)—C(23)120.048 (12)C(49)—C(50)—C(51)119.61 (3)
C(21)—C(22)—H(22)118.829 (11)C(49)—C(50)—H(50)120.52 (4)
C(23)—C(22)—H(22)121.079 (11)C(51)—C(50)—H(50)119.87 (4)
C(22)—C(23)—C(24)120.057 (16)C(50)—C(51)—C(52)120.47 (3)
C(22)—C(23)—H(23)119.799 (13)C(50)—C(51)—H(51)120.41 (3)
C(24)—C(23)—H(23)120.137 (17)C(52)—C(51)—H(51)119.12 (3)
C(23)—C(24)—C(25)120.13 (2)C(47)—C(52)—C(51)119.91 (3)
C(23)—C(24)—H(24)120.09 (3)C(47)—C(52)—H(52)121.06 (3)
C(25)—C(24)—H(24)119.77 (3)C(51)—C(52)—H(52)118.98 (3)
(SPAnH_SHADE) top
Crystal data top
C26H19PSZ = 4
Mr = 394.44F(000) = 824
Triclinic, P1Dx = 1.327 Mg m3
a = 10.223 (2) ÅCell parameters from 9960 reflections
b = 12.326 (2) Åθ = 1.2–54.7°
c = 17.357 (3) ŵ = 0.25 mm1
α = 101.55 (2)°T = 100 K
β = 91.23 (2)°Block, yellow
γ = 112.05 (2)°0.22 × 0.19 × 0.11 mm
V = 1974.8 (7) Å3
Data collection top
Bruker Smart APEX II Ultra
diffractometer
41917 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.023
Absorption correction: multi-scan
SADABS-2016/2
θmax = 54.7°, θmin = 1.2°
Tmin = 0.946, Tmax = 0.973h = 2323
299913 measured reflectionsk = 2828
48281 independent reflectionsl = 3939
Refinement top
Refinement on F2816 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.014 w2 = 1/[s2(Fo2)]
wR(F2) = 0.022(Δ/σ)max < 0.001
S = 1.59Δρmax = 0.20 e Å3
41640 reflectionsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.338712 (8)0.550030 (7)0.771170 (5)0.015
S(2)0.790622 (10)0.537318 (8)0.663486 (5)0.021
P(1)0.240529 (3)0.387120 (3)0.786503 (2)0.01
P(2)0.897288 (8)0.702386 (7)0.655782 (4)0.012
C(1)0.171022 (11)0.374958 (10)0.881910 (6)0.011
C(2)0.039149 (12)0.387529 (10)0.891256 (6)0.011
C(3)0.021029 (13)0.439060 (11)0.840374 (7)0.013
C(4)0.151130 (14)0.444523 (12)0.849781 (7)0.016
C(5)0.23236 (3)0.39752 (3)0.909771 (19)0.018
C(6)0.176474 (13)0.353060 (13)0.961972 (8)0.016
C(7)0.038896 (12)0.349044 (11)0.955328 (7)0.012
C(8)0.021312 (12)0.309868 (11)1.011347 (7)0.013
C(9)0.159553 (12)0.313817 (10)1.009076 (6)0.011
C(10)0.224316 (13)0.287355 (11)1.072636 (7)0.014
C(11)0.361302 (14)0.295543 (13)1.073720 (8)0.016
C(12)0.44072 (3)0.33228 (3)1.010655 (18)0.018
C(13)0.381468 (13)0.356707 (13)0.948089 (7)0.015
C(14)0.237515 (12)0.347353 (10)0.943790 (6)0.011
C(15)0.347445 (12)0.296701 (10)0.767152 (6)0.011
C(16)0.295353 (13)0.177715 (11)0.775855 (8)0.015
C(17)0.375692 (14)0.108226 (12)0.757685 (8)0.016
C(18)0.507353 (14)0.156329 (12)0.729299 (8)0.017
C(19)0.558955 (13)0.274183 (12)0.720096 (8)0.015
C(20)0.479723 (12)0.345039 (11)0.739675 (7)0.013
C(21)0.084033 (12)0.298657 (10)0.715628 (6)0.011
C(22)0.067432 (14)0.337634 (12)0.647455 (7)0.015
C(23)0.054624 (16)0.274523 (14)0.594366 (8)0.019
C(24)0.15931 (3)0.17207 (3)0.609079 (18)0.019
C(25)0.141669 (14)0.130937 (12)0.676265 (8)0.017
C(26)0.020478 (13)0.194207 (11)0.729461 (7)0.014
C(27)0.925901 (12)0.813232 (10)0.748495 (6)0.011
C(28)1.048266 (12)0.847137 (10)0.802854 (6)0.011
C(29)1.140706 (13)0.782967 (11)0.798691 (7)0.013
C(30)1.255440 (14)0.818604 (13)0.853823 (8)0.016
C(31)1.288803 (14)0.922163 (14)0.916390 (8)0.017
C(32)1.201644 (14)0.984181 (12)0.924278 (7)0.016
C(33)1.077536 (13)0.946288 (10)0.869813 (7)0.012
C(34)0.981931 (13)1.003071 (11)0.883036 (7)0.013
C(35)0.852174 (13)0.959296 (10)0.836352 (7)0.012
C(36)0.748726 (15)1.009482 (12)0.857095 (8)0.016
C(37)0.616421 (15)0.960094 (14)0.816458 (9)0.018
C(38)0.581215 (14)0.857886 (14)0.752551 (8)0.018
C(39)0.679941 (13)0.810920 (12)0.728825 (7)0.015
C(40)0.820906 (12)0.860897 (10)0.768806 (6)0.012
C(41)0.815811 (13)0.746837 (11)0.579337 (7)0.013
C(42)0.869485 (15)0.864420 (12)0.568400 (7)0.016
C(43)0.81294 (4)0.89185 (3)0.504677 (18)0.019
C(44)0.70262 (4)0.80308 (3)0.451933 (18)0.021
C(45)0.64719 (4)0.68634 (3)0.463441 (18)0.021
C(46)0.70367 (3)0.65824 (3)0.526986 (17)0.017
C(47)1.07131 (3)0.72515 (3)0.621506 (15)0.014
C(48)1.10164 (4)0.62438 (3)0.591605 (18)0.021
C(49)1.23149 (5)0.63800 (4)0.56217 (2)0.028
C(50)1.33126 (4)0.75178 (4)0.56245 (2)0.028
C(51)1.30125 (4)0.85258 (4)0.592612 (19)0.023
C(52)1.17195 (3)0.83981 (3)0.621976 (17)0.017
H(3)0.0399360.4787110.7956830.028
H(4)0.1920530.4868230.811730.031
H(5)0.334790.4037530.9151580.031
H(6)0.2303380.3229441.0114460.03
H(8)0.0402460.2797961.0585380.029
H(10)0.1630360.2653211.1215010.031
H(11)0.4125470.280071.1233030.032
H(12)0.5516020.3450181.0140710.029
H(13)0.4464750.3908230.9030770.026
H(16)0.1938350.1392270.7981460.028
H(17)0.3355390.0169230.7657180.031
H(18)0.5695270.1019690.7153730.032
H(19)0.6608350.3114280.6979050.028
H(20)0.5200770.4372110.7333580.026
H(22)0.1484970.4191490.6377780.028
H(23)0.068190.3063640.5421410.032
H(24)0.2554660.1244970.5687790.033
H(25)0.2216260.049760.6871250.03
H(26)0.010890.1650.783390.028
H(29)1.117160.7012090.7539560.028
H(30)1.3202130.7659040.8502610.03
H(31)1.3808840.9498210.9587940.031
H(32)1.2206671.0614630.9721610.031
H(34)1.0065671.0801780.9318340.03
H(36)0.7777121.0859260.906760.031
H(37)0.5360550.9953160.8328610.031
H(38)0.4743780.8152230.7227250.028
H(39)0.6486350.7298950.6825430.027
H(42)0.9538760.9361350.608930.029
H(43)0.8560410.9833420.4970360.032
H(44)0.6602760.8256990.4024670.035
H(45)0.5608060.6164690.4230920.033
H(46)0.6614440.5678920.5367460.029
H(48)1.0233380.5360460.5917190.03
H(49)1.2531880.5589640.5385040.033
H(50)1.4321570.7628320.5396340.032
H(51)1.3783810.9419210.5938190.03
H(52)1.1527480.9196020.6470950.028
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.016453 (12)0.010795 (10)0.018675 (12)0.004082 (9)0.003064 (9)0.005350 (8)
S(2)0.02909 (4)0.01212 (3)0.01728 (3)0.00351 (3)0.00259 (3)0.00547 (3)
P(1)0.010764 (10)0.010259 (10)0.009374 (9)0.004295 (8)0.002103 (7)0.003417 (7)
P(2)0.015569 (12)0.010457 (10)0.008941 (10)0.004906 (9)0.001728 (8)0.002361 (7)
C(1)0.01114 (3)0.01384 (4)0.00902 (3)0.00592 (3)0.00182 (3)0.00344 (3)
C(2)0.01149 (3)0.01430 (4)0.00966 (3)0.00642 (3)0.00184 (3)0.00306 (3)
C(3)0.01439 (4)0.01696 (4)0.01109 (3)0.00892 (3)0.00178 (3)0.00384 (3)
C(4)0.01482 (4)0.02126 (5)0.01388 (4)0.01054 (4)0.00118 (3)0.00437 (3)
C(5)0.01319 (4)0.02743 (6)0.01789 (4)0.01097 (4)0.00313 (3)0.00761 (4)
C(6)0.01234 (4)0.02416 (5)0.01603 (4)0.00892 (4)0.00425 (3)0.00728 (4)
C(7)0.01120 (3)0.01621 (4)0.01103 (3)0.00621 (3)0.00248 (3)0.00403 (3)
C(8)0.01209 (4)0.01670 (4)0.01142 (3)0.00593 (3)0.00318 (3)0.00532 (3)
C(9)0.01169 (3)0.01319 (3)0.00972 (3)0.00489 (3)0.00171 (3)0.00393 (3)
C(10)0.01444 (4)0.01697 (4)0.01162 (3)0.00598 (3)0.00164 (3)0.00644 (3)
C(11)0.01475 (4)0.02229 (5)0.01404 (4)0.00741 (4)0.00038 (3)0.00826 (4)
C(12)0.01285 (4)0.02952 (6)0.01548 (4)0.00927 (4)0.00135 (3)0.01000 (4)
C(13)0.01112 (4)0.02353 (5)0.01251 (4)0.00727 (4)0.00183 (3)0.00720 (3)
C(14)0.01056 (3)0.01340 (3)0.00942 (3)0.00493 (3)0.00129 (3)0.00358 (3)
C(15)0.01150 (3)0.01167 (3)0.01221 (3)0.00497 (3)0.00314 (3)0.00428 (3)
C(16)0.01414 (4)0.01304 (4)0.01998 (4)0.00624 (3)0.00559 (3)0.00746 (3)
C(17)0.01644 (4)0.01395 (4)0.02233 (5)0.00794 (4)0.00456 (4)0.00704 (4)
C(18)0.01540 (4)0.01647 (4)0.02093 (5)0.00906 (4)0.00384 (4)0.00526 (4)
C(19)0.01238 (4)0.01613 (4)0.01831 (4)0.00651 (3)0.00417 (3)0.00442 (3)
C(20)0.01159 (3)0.01285 (4)0.01424 (4)0.00451 (3)0.00346 (3)0.00396 (3)
C(21)0.01278 (3)0.01218 (3)0.00934 (3)0.00494 (3)0.00141 (3)0.00346 (3)
C(22)0.01745 (4)0.01710 (4)0.01082 (3)0.00637 (4)0.00105 (3)0.00579 (3)
C(23)0.02185 (5)0.02249 (5)0.01248 (4)0.00762 (5)0.00262 (4)0.00529 (4)
C(24)0.01867 (5)0.02055 (5)0.01537 (4)0.00586 (4)0.00412 (4)0.00171 (4)
C(25)0.01553 (4)0.01538 (4)0.01638 (4)0.00298 (4)0.00142 (3)0.00254 (3)
C(26)0.01468 (4)0.01316 (4)0.01281 (4)0.00310 (3)0.00005 (3)0.00441 (3)
C(27)0.01287 (4)0.01223 (3)0.00912 (3)0.00540 (3)0.00172 (3)0.00222 (3)
C(28)0.01233 (3)0.01219 (3)0.00951 (3)0.00504 (3)0.00189 (3)0.00234 (3)
C(29)0.01504 (4)0.01586 (4)0.01129 (3)0.00811 (3)0.00212 (3)0.00308 (3)
C(30)0.01453 (4)0.02070 (5)0.01422 (4)0.00893 (4)0.00187 (3)0.00430 (3)
C(31)0.01326 (4)0.02183 (5)0.01539 (4)0.00607 (4)0.00058 (3)0.00219 (4)
C(32)0.01377 (4)0.01662 (4)0.01366 (4)0.00393 (4)0.00042 (3)0.00024 (3)
C(33)0.01250 (4)0.01202 (3)0.01101 (3)0.00401 (3)0.00155 (3)0.00141 (3)
C(34)0.01488 (4)0.01188 (3)0.01280 (4)0.00517 (3)0.00217 (3)0.00087 (3)
C(35)0.01445 (4)0.01233 (3)0.01198 (3)0.00647 (3)0.00318 (3)0.00313 (3)
C(36)0.01836 (5)0.01655 (4)0.01672 (4)0.01041 (4)0.00524 (4)0.00454 (3)
C(37)0.01786 (5)0.02296 (5)0.01906 (5)0.01279 (4)0.00557 (4)0.00790 (4)
C(38)0.01466 (4)0.02476 (5)0.01642 (4)0.00982 (4)0.00284 (3)0.00708 (4)
C(39)0.01332 (4)0.01941 (4)0.01253 (4)0.00667 (4)0.00143 (3)0.00387 (3)
C(40)0.01281 (4)0.01304 (3)0.01031 (3)0.00576 (3)0.00222 (3)0.00332 (3)
C(41)0.01579 (4)0.01342 (4)0.00983 (3)0.00539 (3)0.00055 (3)0.00224 (3)
C(42)0.01941 (5)0.01473 (4)0.01372 (4)0.00605 (4)0.00058 (3)0.00459 (3)
C(43)0.02512 (6)0.02014 (5)0.01530 (4)0.01097 (5)0.00022 (4)0.00666 (4)
C(44)0.02625 (6)0.02623 (6)0.01343 (4)0.01421 (5)0.00191 (4)0.00397 (4)
C(45)0.02271 (6)0.02371 (6)0.01439 (4)0.00913 (5)0.00450 (4)0.00046 (4)
C(46)0.01878 (5)0.01645 (4)0.01300 (4)0.00521 (4)0.00178 (3)0.00074 (3)
C(47)0.01864 (4)0.01637 (4)0.01046 (3)0.00995 (4)0.00323 (3)0.00295 (3)
C(48)0.02989 (7)0.02244 (5)0.01614 (4)0.01807 (5)0.00500 (4)0.00305 (4)
C(49)0.03456 (8)0.03837 (9)0.02220 (6)0.02762 (8)0.00821 (6)0.00403 (6)
C(50)0.02397 (6)0.04712 (10)0.02018 (5)0.02205 (7)0.00758 (5)0.00615 (6)
C(51)0.01683 (5)0.03432 (8)0.01865 (5)0.01011 (5)0.00530 (4)0.00636 (5)
C(52)0.01612 (4)0.02003 (5)0.01589 (4)0.00760 (4)0.00430 (3)0.00428 (4)
H(3)0.0266510.0338630.0282470.0131870.0089740.016243
H(4)0.0287730.037630.0353180.0185090.0040610.018793
H(5)0.0217820.0410790.0388790.0176680.0079640.015181
H(6)0.0271050.0401180.0270650.0143680.0103670.015163
H(8)0.0256220.0407580.0246990.0125450.00940.015463
H(10)0.0258480.0452390.0243720.012790.0090160.017317
H(11)0.0263840.0476490.026890.0145030.0010980.020321
H(12)0.0188880.0416990.0323190.0132120.0044760.016606
H(13)0.025010.0345710.024540.0123260.009030.014995
H(16)0.0234740.026220.0358540.0092040.0110510.011794
H(17)0.0331260.0189620.0447210.0107390.0117830.013071
H(18)0.0322050.0247650.0460110.0179640.0140720.010112
H(19)0.0249780.025920.0370870.0103620.0133630.010588
H(20)0.0292940.0178480.0332720.009340.0077230.009497
H(22)0.0261190.0253170.0290.0021230.0006110.011849
H(23)0.0323090.0373250.0240480.0063540.0027880.01541
H(24)0.0256360.0361540.0270480.0008770.0069680.008651
H(25)0.0270730.0262140.0305320.000560.0010650.011307
H(26)0.0306410.02950.02220.0084290.0002040.011959
H(29)0.0311670.0247720.0261140.013110.0008270.000661
H(30)0.0278110.0343720.0335280.0183620.0026590.008042
H(31)0.0242090.0393090.0266420.0101020.0047660.004897
H(32)0.031810.0295390.0237920.0098840.0003680.003743
H(34)0.0317130.0250980.0263210.0099380.0008680.005473
H(36)0.0323680.0235460.0310810.0109020.002280.005018
H(37)0.0277020.0287250.0395680.0172440.0061410.0034
H(38)0.0217290.0287560.0327530.0095730.0022930.00372
H(39)0.0292560.0225060.024990.0102810.0008560.002097
H(42)0.0292350.023620.0265180.0038230.004430.004837
H(43)0.0351020.0253440.034410.0051080.0001330.015417
H(44)0.0360960.0391740.0273140.0079360.0046870.017487
H(45)0.0313920.0313880.0249950.0011810.0059810.005991
H(46)0.0337490.0213860.0276440.0049890.0009870.0087
H(48)0.0287030.0208930.036910.0062460.0108930.006418
H(49)0.035110.0256940.0401740.0149650.0147530.003904
H(50)0.0263730.0337850.0375440.0113550.015450.008296
H(51)0.0276450.0232330.0347890.0044450.0086860.007935
H(52)0.0309190.0219930.0318550.0118050.0079260.004039
Geometric parameters (Å, º) top
S(1)—P(1)1.9552C(24)—H(24)1.0830
S(2)—P(2)1.9483C(25)—C(26)1.3902
P(1)—C(1)1.8275C(25)—H(25)1.0830
P(1)—C(15)1.8249C(26)—H(26)1.0830
P(1)—C(21)1.8249C(27)—C(28)1.4243
P(2)—C(27)1.8279C(27)—C(40)1.4242
P(2)—C(41)1.8278C(28)—C(29)1.4371
P(2)—C(47)1.8262C(28)—C(33)1.4407
C(1)—C(2)1.4227C(29)—C(30)1.3715
C(1)—C(14)1.4213C(29)—H(29)1.0830
C(2)—C(3)1.4341C(30)—C(31)1.4238
C(2)—C(7)1.4365C(30)—H(30)1.0830
C(3)—C(4)1.3683C(31)—C(32)1.3681
C(3)—H(3)1.0830C(31)—H(31)1.0830
C(4)—C(5)1.4237C(32)—C(33)1.4312
C(4)—H(4)1.0830C(32)—H(32)1.0830
C(5)—C(6)1.3636C(33)—C(34)1.3988
C(5)—H(5)1.0830C(34)—C(35)1.3960
C(6)—C(7)1.4321C(34)—H(34)1.0830
C(6)—H(6)1.0830C(35)—C(36)1.4314
C(7)—C(8)1.3939C(35)—C(40)1.4391
C(8)—C(9)1.3974C(36)—C(37)1.3662
C(8)—H(8)1.0830C(36)—H(36)1.0830
C(9)—C(10)1.4271C(37)—C(38)1.4247
C(9)—C(14)1.4385C(37)—H(37)1.0830
C(10)—C(11)1.3652C(38)—C(39)1.3727
C(10)—H(10)1.0830C(38)—H(38)1.0830
C(11)—C(12)1.4223C(39)—C(40)1.4343
C(11)—H(11)1.0830C(39)—H(39)1.0830
C(12)—C(13)1.3698C(41)—C(42)1.3983
C(12)—H(12)1.0830C(41)—C(46)1.3966
C(13)—C(14)1.4314C(42)—C(43)1.3931
C(13)—H(13)1.0830C(42)—H(42)1.0830
C(15)—C(16)1.4011C(43)—C(44)1.3911
C(15)—C(20)1.3956C(43)—H(43)1.0830
C(16)—C(17)1.3924C(44)—C(45)1.3926
C(16)—H(16)1.0830C(44)—H(44)1.0830
C(17)—C(18)1.3972C(45)—C(46)1.3949
C(17)—H(17)1.0830C(45)—H(45)1.0830
C(18)—C(19)1.3911C(46)—H(46)1.0830
C(18)—H(18)1.0830C(47)—C(48)1.3951
C(19)—C(20)1.3995C(47)—C(52)1.3997
C(19)—H(19)1.0830C(48)—C(49)1.3955
C(20)—H(20)1.0830C(48)—H(48)1.0830
C(21)—C(22)1.3928C(49)—C(50)1.3894
C(21)—C(26)1.3995C(49)—H(49)1.0830
C(22)—C(23)1.3950C(50)—C(51)1.3945
C(22)—H(22)1.0830C(50)—H(50)1.0830
C(23)—C(24)1.3897C(51)—C(52)1.3916
C(23)—H(23)1.0830C(51)—H(51)1.0830
C(24)—C(25)1.3950C(52)—H(52)1.0830
S(1)—P(1)—C(1)116.1793C(24)—C(25)—C(26)119.8345
S(1)—P(1)—C(15)112.5173C(24)—C(25)—H(25)120.3962
S(1)—P(1)—C(21)113.0531C(26)—C(25)—H(25)119.7688
C(1)—P(1)—C(15)109.0070C(21)—C(26)—C(25)120.2136
C(1)—P(1)—C(21)103.0856C(21)—C(26)—H(26)120.3586
C(15)—P(1)—C(21)101.6537C(25)—C(26)—H(26)119.3188
S(2)—P(2)—C(27)113.9398P(2)—C(27)—C(28)120.6134
S(2)—P(2)—C(41)112.7951P(2)—C(27)—C(40)119.7355
S(2)—P(2)—C(47)112.9191C(28)—C(27)—C(40)119.5457
C(27)—P(2)—C(41)108.1300C(27)—C(28)—C(29)124.0110
C(27)—P(2)—C(47)107.1132C(27)—C(28)—C(33)119.0166
C(41)—P(2)—C(47)101.0013C(29)—C(28)—C(33)116.8151
P(1)—C(1)—C(2)116.8120C(28)—C(29)—C(30)121.3223
P(1)—C(1)—C(14)123.4413C(28)—C(29)—H(29)120.4868
C(2)—C(1)—C(14)119.6469C(30)—C(29)—H(29)118.0602
C(1)—C(2)—C(3)123.4687C(29)—C(30)—C(31)121.0502
C(1)—C(2)—C(7)119.4475C(29)—C(30)—H(30)119.2985
C(3)—C(2)—C(7)117.0761C(31)—C(30)—H(30)119.6389
C(2)—C(3)—C(4)121.2364C(30)—C(31)—C(32)119.8054
C(2)—C(3)—H(3)119.4239C(30)—C(31)—H(31)120.0095
C(4)—C(3)—H(3)119.2573C(32)—C(31)—H(31)120.1496
C(3)—C(4)—C(5)121.0467C(31)—C(32)—C(33)120.5423
C(3)—C(4)—H(4)119.4715C(31)—C(32)—H(32)122.3817
C(5)—C(4)—H(4)119.4710C(33)—C(32)—H(32)117.0508
C(4)—C(5)—C(6)119.7276C(28)—C(33)—C(32)120.1888
C(4)—C(5)—H(5)118.6159C(28)—C(33)—C(34)119.8592
C(6)—C(5)—H(5)121.5202C(32)—C(33)—C(34)119.9183
C(5)—C(6)—C(7)120.6860C(33)—C(34)—C(35)121.1919
C(5)—C(6)—H(6)122.5683C(33)—C(34)—H(34)119.6815
C(7)—C(6)—H(6)116.6933C(35)—C(34)—H(34)119.0760
C(2)—C(7)—C(6)119.9412C(34)—C(35)—C(36)120.1047
C(2)—C(7)—C(8)119.5038C(34)—C(35)—C(40)119.7637
C(6)—C(7)—C(8)120.5466C(36)—C(35)—C(40)120.0997
C(7)—C(8)—C(9)121.2585C(35)—C(36)—C(37)120.6853
C(7)—C(8)—H(8)118.1978C(35)—C(36)—H(36)117.9967
C(9)—C(8)—H(8)120.4880C(37)—C(36)—H(36)121.2978
C(8)—C(9)—C(10)119.7980C(36)—C(37)—C(38)119.6665
C(8)—C(9)—C(14)120.0525C(36)—C(37)—H(37)121.3909
C(10)—C(9)—C(14)120.1317C(38)—C(37)—H(37)118.9164
C(9)—C(10)—C(11)121.1195C(37)—C(38)—C(39)121.1049
C(9)—C(10)—H(10)117.7008C(37)—C(38)—H(38)119.7144
C(11)—C(10)—H(10)121.0964C(39)—C(38)—H(38)119.1708
C(10)—C(11)—C(12)119.1642C(38)—C(39)—C(40)121.2288
C(10)—C(11)—H(11)121.3074C(38)—C(39)—H(39)119.5825
C(12)—C(11)—H(11)119.4157C(40)—C(39)—H(39)118.9598
C(11)—C(12)—C(13)121.3493C(27)—C(40)—C(35)119.2690
C(11)—C(12)—H(12)118.7361C(27)—C(40)—C(39)123.5829
C(13)—C(12)—H(12)119.8499C(35)—C(40)—C(39)117.0013
C(12)—C(13)—C(14)121.4124P(2)—C(41)—C(42)121.8153
C(12)—C(13)—H(13)119.7819P(2)—C(41)—C(46)118.4785
C(14)—C(13)—H(13)118.6158C(42)—C(41)—C(46)119.5260
C(1)—C(14)—C(9)118.8846C(41)—C(42)—C(43)119.9360
C(1)—C(14)—C(13)124.2524C(41)—C(42)—H(42)121.6300
C(9)—C(14)—C(13)116.7769C(43)—C(42)—H(42)118.4287
P(1)—C(15)—C(16)120.7798C(42)—C(43)—C(44)120.4368
P(1)—C(15)—C(20)119.3974C(42)—C(43)—H(43)118.9187
C(16)—C(15)—C(20)119.7487C(44)—C(43)—H(43)120.6443
C(15)—C(16)—C(17)120.1260C(43)—C(44)—C(45)119.7886
C(15)—C(16)—H(16)120.7737C(43)—C(44)—H(44)119.5528
C(17)—C(16)—H(16)119.0810C(45)—C(44)—H(44)120.6576
C(16)—C(17)—C(18)120.0335C(44)—C(45)—C(46)120.0347
C(16)—C(17)—H(17)119.6257C(44)—C(45)—H(45)120.5891
C(18)—C(17)—H(17)120.3408C(46)—C(45)—H(45)119.3740
C(17)—C(18)—C(19)119.9734C(41)—C(46)—C(45)120.2607
C(17)—C(18)—H(18)119.7435C(41)—C(46)—H(46)118.9013
C(19)—C(18)—H(18)120.2768C(45)—C(46)—H(46)120.8377
C(18)—C(19)—C(20)120.1692P(2)—C(47)—C(48)118.4510
C(18)—C(19)—H(19)120.0125P(2)—C(47)—C(52)121.8958
C(20)—C(19)—H(19)119.8180C(48)—C(47)—C(52)119.6156
C(15)—C(20)—C(19)119.9330C(47)—C(48)—C(49)120.0999
C(15)—C(20)—H(20)119.6200C(47)—C(48)—H(48)119.1105
C(19)—C(20)—H(20)120.4462C(49)—C(48)—H(48)120.7895
P(1)—C(21)—C(22)119.1276C(48)—C(49)—C(50)120.2939
P(1)—C(21)—C(26)121.1850C(48)—C(49)—H(49)119.3439
C(22)—C(21)—C(26)119.6733C(50)—C(49)—H(49)120.3585
C(21)—C(22)—C(23)120.0566C(49)—C(50)—C(51)119.6437
C(21)—C(22)—H(22)118.9433C(49)—C(50)—H(50)120.5826
C(23)—C(22)—H(22)120.9559C(51)—C(50)—H(50)119.7734
C(22)—C(23)—C(24)120.0495C(50)—C(51)—C(52)120.4382
C(22)—C(23)—H(23)119.7894C(50)—C(51)—H(51)120.5210
C(24)—C(23)—H(23)120.1550C(52)—C(51)—H(51)119.0401
C(23)—C(24)—C(25)120.1418C(47)—C(52)—C(51)119.9078
C(23)—C(24)—H(24)120.0978C(47)—C(52)—H(52)121.0199
C(25)—C(24)—H(24)119.7562C(51)—C(52)—H(52)119.0258
(SPAnPS_Aniso_noQ0) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Refinement on F2812 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.025 w2 = 1/[s2(Fo2)]
wR(F2) = 0.017(Δ/σ)max = 0.046
S = 1.22Δρmax = 0.18 e Å3
22130 reflectionsΔρmin = 0.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.672676 (13)0.479363 (9)0.729747 (9)0.028
P(1)0.535276 (9)0.424666 (6)0.781062 (7)0.015
C(1)0.577687 (14)0.422228 (11)0.998268 (13)0.015
C(2)0.523282 (13)0.468624 (10)0.905819 (13)0.014
C(3)0.453328 (15)0.549311 (11)0.907969 (14)0.015
C(4)0.415951 (18)0.607083 (12)0.820062 (15)0.018
C(5)0.33985 (5)0.68073 (4)0.82087 (6)0.021
C(6)0.28991 (5)0.69893 (4)0.90777 (6)0.021
C(7)0.332058 (17)0.650065 (12)0.995707 (16)0.018
C(8)0.377279 (17)0.436452 (10)0.694945 (11)0.016
C(9)0.37004 (4)0.44563 (2)0.59023 (3)0.024
C(10)0.25127 (5)0.44271 (3)0.52016 (3)0.031
C(11)0.14086 (5)0.43024 (2)0.55450 (3)0.029
C(12)0.14773 (4)0.42147 (2)0.65894 (3)0.024
C(13)0.265587 (16)0.424703 (11)0.729361 (13)0.018
C(14)0.541334 (15)0.301817 (11)0.785472 (11)0.016
C(15)0.62303 (2)0.258132 (14)0.735126 (15)0.026
C(16)0.61965 (5)0.16428 (3)0.72628 (3)0.035
C(17)0.53496 (4)0.11451 (3)0.76744 (3)0.03
C(18)0.45322 (4)0.15808 (3)0.81786 (3)0.024
C(19)0.456009 (16)0.251551 (11)0.827112 (13)0.018
C(20)0.83377 (11)0.28711 (7)0.55692 (7)0.043
C(21)0.71588 (12)0.24165 (8)0.49724 (7)0.029
C(22)0.70974 (10)0.14787 (8)0.48918 (5)0.035
C(23)0.59842 (8)0.10511 (7)0.43672 (5)0.044
C(24)0.49172 (9)0.15533 (6)0.39084 (5)0.052
C(25)0.49723 (8)0.24848 (9)0.39809 (5)0.052
C(26)0.60790 (11)0.29191 (8)0.45063 (6)0.039
H(4)0.4537570.5931180.7537960.032
H(5)0.3174410.7245260.7543440.037
H(6)0.2192850.7516410.9041460.037
H(7)0.2950640.6636011.0624760.034
H(9)0.4571680.4541820.5644310.045
H(10)0.2469410.4496580.439080.054
H(11)0.0489880.4253820.5001340.051
H(12)0.061740.4110030.6858470.04
H(13)0.2693650.4172360.8102950.038
H(15)0.6870690.2987240.7025320.051
H(16)0.6821840.1298090.6864230.066
H(17)0.5321070.0417270.7590070.052
H(18)0.3860620.1194330.8491630.042
H(19)0.3908570.2847690.8654940.037
H(20A)0.8159440.3594450.560050.111
H(20B)0.9153690.273620.5242690.081
H(20C)0.8600560.2597130.6345270.099
H(22)0.7921940.1081450.5263980.055
H(23)0.5955490.031980.4364280.055
H(24)0.4047350.12130.351750.117
H(25)0.4131030.2877620.3637460.111
H(26)0.6121840.3648580.456580.061
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.02487 (7)0.02903 (7)0.03395 (8)0.00783 (5)0.01446 (5)0.00051 (5)
P(1)0.01544 (6)0.01508 (6)0.01518 (6)0.00152 (3)0.00433 (3)0.00091 (3)
C(1)0.01533 (6)0.01229 (6)0.01459 (7)0.00143 (5)0.00042 (4)0.00159 (5)
C(2)0.01543 (6)0.01244 (6)0.01406 (6)0.00081 (5)0.00086 (4)0.00134 (4)
C(3)0.01649 (7)0.01179 (6)0.01410 (7)0.00095 (5)0.00022 (4)0.00100 (5)
C(4)0.02254 (8)0.01309 (7)0.01587 (7)0.00116 (6)0.00027 (5)0.00040 (5)
C(5)0.02514 (8)0.01416 (7)0.01904 (8)0.00343 (6)0.00181 (6)0.00097 (6)
C(6)0.02233 (8)0.01651 (7)0.02073 (9)0.00619 (6)0.00254 (6)0.00121 (6)
C(7)0.01798 (7)0.01643 (7)0.01832 (8)0.00472 (6)0.00081 (5)0.00247 (6)
C(8)0.01958 (7)0.01454 (7)0.01283 (6)0.00073 (4)0.00217 (5)0.00016 (4)
C(9)0.03296 (10)0.02395 (8)0.01355 (7)0.00268 (6)0.00406 (6)0.00216 (5)
C(10)0.04198 (12)0.02939 (10)0.01516 (7)0.00107 (7)0.00410 (7)0.00269 (6)
C(11)0.03090 (9)0.02404 (8)0.02399 (8)0.00252 (6)0.00977 (7)0.00226 (6)
C(12)0.01900 (7)0.02130 (7)0.02690 (8)0.00135 (5)0.00291 (5)0.00456 (6)
C(13)0.01694 (7)0.01866 (7)0.01726 (7)0.00015 (5)0.00145 (5)0.00189 (5)
C(14)0.01790 (7)0.01506 (7)0.01543 (6)0.00191 (4)0.00441 (5)0.00175 (4)
C(15)0.03604 (10)0.02210 (8)0.02593 (8)0.01042 (7)0.01702 (7)0.00172 (6)
C(16)0.05847 (15)0.02225 (9)0.02979 (10)0.01756 (9)0.02056 (10)0.00124 (7)
C(17)0.04949 (13)0.01517 (7)0.02407 (8)0.00789 (7)0.00347 (8)0.00150 (5)
C(18)0.02724 (8)0.01403 (7)0.02542 (8)0.00041 (5)0.00142 (6)0.00112 (5)
C(19)0.01866 (7)0.01425 (6)0.02196 (7)0.00046 (5)0.00401 (5)0.00046 (5)
C(20)0.03181 (14)0.05899 (19)0.03978 (14)0.00737 (13)0.01323 (12)0.01390 (13)
C(21)0.02682 (11)0.03904 (15)0.02445 (10)0.00131 (12)0.01023 (9)0.00120 (9)
C(22)0.03329 (13)0.03920 (15)0.03402 (11)0.00462 (11)0.01221 (9)0.00339 (10)
C(23)0.04465 (17)0.04835 (17)0.04521 (15)0.00947 (13)0.02014 (13)0.01203 (12)
C(24)0.03312 (13)0.0792 (3)0.04293 (15)0.01385 (16)0.00874 (11)0.01329 (16)
C(25)0.03192 (13)0.0758 (3)0.04343 (15)0.00724 (15)0.00005 (11)0.00596 (15)
C(26)0.03639 (14)0.04468 (16)0.03704 (13)0.00651 (13)0.00810 (11)0.00824 (11)
H(4)0.042 (2)0.028 (2)0.030 (2)0.0037 (19)0.0150 (18)0.0012 (17)
H(5)0.053 (3)0.024 (2)0.030 (2)0.012 (2)0.0018 (19)0.0073 (18)
H(6)0.036 (2)0.030 (2)0.043 (3)0.018 (2)0.0013 (17)0.0016 (18)
H(7)0.030 (2)0.049 (3)0.025 (2)0.015 (2)0.0097 (16)0.0018 (18)
H(9)0.052 (3)0.057 (3)0.032 (2)0.0026 (19)0.0190 (19)0.0046 (17)
H(10)0.068 (3)0.074 (3)0.016 (2)0.007 (2)0.0007 (18)0.0080 (19)
H(11)0.040 (2)0.055 (3)0.044 (2)0.0070 (19)0.0206 (19)0.0020 (19)
H(12)0.020 (2)0.047 (2)0.052 (2)0.0034 (16)0.0065 (17)0.0060 (17)
H(13)0.030 (2)0.057 (3)0.028 (2)0.0106 (16)0.0114 (16)0.0042 (17)
H(15)0.066 (3)0.038 (2)0.063 (3)0.009 (2)0.040 (2)0.0070 (19)
H(16)0.114 (4)0.040 (2)0.063 (3)0.028 (2)0.060 (3)0.0013 (19)
H(17)0.080 (3)0.023 (2)0.051 (2)0.009 (2)0.015 (2)0.0022 (18)
H(18)0.036 (2)0.028 (2)0.059 (3)0.0076 (16)0.0072 (19)0.0066 (17)
H(19)0.040 (2)0.026 (2)0.052 (2)0.0024 (16)0.0265 (19)0.0052 (16)
H(20A)0.071 (5)0.074 (7)0.174 (8)0.008 (3)0.000 (5)0.010 (4)
H(20B)0.087 (6)0.102 (6)0.059 (4)0.029 (4)0.029 (4)0.024 (4)
H(20C)0.052 (4)0.145 (6)0.101 (8)0.024 (4)0.019 (4)0.054 (5)
H(22)0.046 (3)0.053 (3)0.063 (3)0.017 (3)0.010 (2)0.005 (2)
H(23)0.063 (3)0.024 (3)0.082 (3)0.016 (2)0.025 (3)0.021 (2)
H(24)0.074 (4)0.179 (7)0.095 (5)0.048 (4)0.013 (3)0.051 (4)
H(25)0.067 (4)0.145 (6)0.103 (5)0.013 (4)0.014 (3)0.005 (4)
H(26)0.072 (4)0.043 (3)0.070 (3)0.010 (2)0.023 (3)0.014 (2)
Geometric parameters (Å, º) top
S(1)—P(1)1.9504 (2)C(14)—C(15)1.3897 (2)
P(1)—C(2)1.8284 (2)C(14)—C(19)1.3979 (2)
P(1)—C(8)1.8224 (2)C(15)—C(16)1.3932 (5)
P(1)—C(14)1.8190 (2)C(15)—H(15)1.0822 (2)
C(1)—C(2)1.4160 (2)C(16)—C(17)1.3853 (7)
C(1)—C(3)i1.4391 (2)C(16)—H(16)1.0822 (5)
C(1)—C(7)i1.4344 (2)C(17)—C(18)1.3899 (6)
C(2)—C(3)1.4154 (2)C(17)—H(17)1.0822 (5)
C(3)—C(4)1.4339 (2)C(18)—C(19)1.3880 (4)
C(4)—C(5)1.3649 (7)C(18)—H(18)1.0823 (5)
C(4)—H(4)1.0823 (2)C(19)—H(19)1.0823 (2)
C(5)—C(6)1.4212 (11)C(20)—C(21)1.4898 (18)
C(5)—H(5)1.0822 (7)C(20)—H(20A)1.0897 (9)
C(6)—C(7)1.3654 (8)C(20)—H(20B)1.0897 (7)
C(6)—H(6)1.0823 (7)C(20)—H(20C)1.0897 (8)
C(7)—H(7)1.0822 (2)C(21)—C(22)1.3919 (16)
C(8)—C(9)1.3946 (4)C(21)—C(26)1.3960 (15)
C(8)—C(13)1.3983 (2)C(22)—C(23)1.3890 (15)
C(9)—C(10)1.3953 (6)C(22)—H(22)1.0823 (11)
C(9)—H(9)1.0823 (4)C(23)—C(24)1.3832 (14)
C(10)—C(11)1.3861 (7)C(23)—H(23)1.0822 (10)
C(10)—H(10)1.0822 (5)C(24)—C(25)1.3818 (15)
C(11)—C(12)1.3912 (6)C(24)—H(24)1.0823 (11)
C(11)—H(11)1.0822 (5)C(25)—C(26)1.3888 (16)
C(12)—C(13)1.3903 (4)C(25)—H(25)1.0822 (10)
C(12)—H(12)1.0823 (5)C(26)—H(26)1.0822 (12)
C(13)—H(13)1.0823 (2)
S(1)—P(1)—C(2)113.625 (7)C(12)—C(13)—H(13)119.18 (2)
S(1)—P(1)—C(8)114.126 (8)P(1)—C(14)—C(15)118.083 (14)
S(1)—P(1)—C(14)113.680 (8)P(1)—C(14)—C(19)121.504 (12)
C(2)—P(1)—C(8)106.667 (8)C(15)—C(14)—C(19)119.969 (17)
C(2)—P(1)—C(14)109.597 (8)C(14)—C(15)—C(16)119.87 (3)
C(8)—P(1)—C(14)97.875 (8)C(14)—C(15)—H(15)118.466 (18)
C(2)—C(1)—C(3)i119.319 (15)C(16)—C(15)—H(15)121.65 (3)
C(2)—C(1)—C(7)i122.946 (17)C(15)—C(16)—C(17)120.14 (4)
C(3)i—C(1)—C(7)i117.672 (16)C(15)—C(16)—H(16)120.33 (5)
P(1)—C(2)—C(1)121.616 (12)C(17)—C(16)—H(16)119.53 (4)
P(1)—C(2)—C(3)118.217 (12)C(16)—C(17)—C(18)120.07 (4)
C(1)—C(2)—C(3)120.122 (16)C(16)—C(17)—H(17)119.48 (4)
C(1)i—C(3)—C(2)120.014 (16)C(18)—C(17)—H(17)120.45 (4)
C(1)i—C(3)—C(4)117.781 (16)C(17)—C(18)—C(19)120.19 (4)
C(2)—C(3)—C(4)122.150 (17)C(17)—C(18)—H(18)120.21 (4)
C(3)—C(4)—C(5)121.36 (4)C(19)—C(18)—H(18)119.59 (4)
C(3)—C(4)—H(4)118.346 (18)C(14)—C(19)—C(18)119.76 (3)
C(5)—C(4)—H(4)120.21 (4)C(14)—C(19)—H(19)120.739 (15)
C(4)—C(5)—C(6)120.21 (6)C(18)—C(19)—H(19)119.49 (3)
C(4)—C(5)—H(5)119.17 (7)C(21)—C(20)—H(20A)109.19 (9)
C(6)—C(5)—H(5)120.62 (7)C(21)—C(20)—H(20B)111.52 (8)
C(5)—C(6)—C(7)119.70 (6)C(21)—C(20)—H(20C)109.82 (8)
C(5)—C(6)—H(6)119.94 (7)H(20A)—C(20)—H(20B)111.21 (9)
C(7)—C(6)—H(6)120.35 (8)H(20A)—C(20)—H(20C)109.66 (8)
C(1)i—C(7)—C(6)121.63 (4)H(20B)—C(20)—H(20C)105.39 (8)
C(1)i—C(7)—H(7)118.014 (19)C(20)—C(21)—C(22)120.68 (9)
C(6)—C(7)—H(7)120.32 (4)C(20)—C(21)—C(26)120.80 (10)
P(1)—C(8)—C(9)117.84 (2)C(22)—C(21)—C(26)118.49 (15)
P(1)—C(8)—C(13)121.693 (12)C(21)—C(22)—C(23)120.83 (11)
C(9)—C(8)—C(13)119.93 (2)C(21)—C(22)—H(22)119.13 (11)
C(8)—C(9)—C(10)119.82 (4)C(23)—C(22)—H(22)120.01 (11)
C(8)—C(9)—H(9)119.29 (3)C(22)—C(23)—C(24)120.37 (7)
C(10)—C(9)—H(9)120.89 (4)C(22)—C(23)—H(23)118.52 (9)
C(9)—C(10)—C(11)120.08 (4)C(24)—C(23)—H(23)121.02 (7)
C(9)—C(10)—H(10)119.12 (5)C(23)—C(24)—C(25)119.16 (6)
C(11)—C(10)—H(10)120.80 (4)C(23)—C(24)—H(24)119.78 (7)
C(10)—C(11)—C(12)120.23 (4)C(25)—C(24)—H(24)121.04 (7)
C(10)—C(11)—H(11)120.24 (4)C(24)—C(25)—C(26)120.95 (7)
C(12)—C(11)—H(11)119.51 (4)C(24)—C(25)—H(25)119.21 (9)
C(11)—C(12)—C(13)120.09 (4)C(26)—C(25)—H(25)119.83 (11)
C(11)—C(12)—H(12)120.34 (4)C(21)—C(26)—C(25)120.20 (12)
C(13)—C(12)—H(12)119.56 (4)C(21)—C(26)—H(26)118.80 (11)
C(8)—C(13)—C(12)119.85 (2)C(25)—C(26)—H(26)121.00 (11)
C(8)—C(13)—H(13)120.968 (15)
Symmetry code: (i) x+1, y+1, z+2.
(SPAnPS_AnisoQ0) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Refinement on F2814 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.025 w2 = 1/[s2(Fo2)]
wR(F2) = 0.017(Δ/σ)max = 0.057
S = 1.22Δρmax = 0.18 e Å3
22130 reflectionsΔρmin = 0.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.672683 (13)0.479364 (9)0.729746 (9)0.028
P(1)0.535277 (9)0.424666 (6)0.781062 (7)0.015
C(1)0.577687 (14)0.422228 (11)0.998268 (13)0.015
C(2)0.523282 (13)0.468624 (10)0.905818 (13)0.014
C(3)0.453327 (15)0.549310 (11)0.907968 (14)0.015
C(4)0.415953 (18)0.607083 (12)0.820060 (15)0.018
C(5)0.33984 (5)0.68074 (4)0.82085 (6)0.021
C(6)0.28990 (5)0.69893 (4)0.90776 (6)0.021
C(7)0.332056 (17)0.650065 (12)0.995710 (16)0.018
C(8)0.377279 (17)0.436452 (10)0.694945 (11)0.016
C(9)0.37004 (4)0.44563 (2)0.59023 (3)0.024
C(10)0.25127 (5)0.44271 (3)0.52015 (3)0.031
C(11)0.14085 (5)0.43024 (3)0.55449 (3)0.029
C(12)0.14772 (4)0.42148 (2)0.65894 (3)0.024
C(13)0.265589 (16)0.424703 (11)0.729364 (13)0.018
C(14)0.541334 (15)0.301818 (11)0.785471 (11)0.016
C(15)0.62303 (2)0.258133 (14)0.735125 (15)0.026
C(16)0.61965 (5)0.16427 (3)0.72628 (3)0.035
C(17)0.53495 (4)0.11449 (3)0.76745 (3)0.03
C(18)0.45321 (4)0.15808 (3)0.81786 (3)0.024
C(19)0.456008 (16)0.251553 (11)0.827113 (13)0.018
C(20)0.83377 (11)0.28709 (7)0.55690 (7)0.043
C(21)0.71587 (12)0.24164 (8)0.49723 (7)0.029
C(22)0.70974 (10)0.14786 (8)0.48918 (5)0.035
C(23)0.59844 (8)0.10511 (7)0.43671 (5)0.044
C(24)0.49171 (9)0.15533 (6)0.39085 (5)0.052
C(25)0.49723 (8)0.24850 (9)0.39809 (5)0.052
C(26)0.60789 (11)0.29192 (8)0.45064 (6)0.039
H(4)0.4538250.5929460.7538670.033
H(5)0.3176040.7245260.7543250.038
H(6)0.2192760.7516330.9042050.038
H(7)0.2952440.6635221.0625870.035
H(9)0.457260.4543180.5645890.046
H(10)0.2468220.4497370.4390590.055
H(11)0.0490220.4253350.5000720.052
H(12)0.0617750.4107630.6858370.041
H(13)0.2694050.4171480.8102940.038
H(15)0.6870160.298870.7026310.052
H(16)0.6821820.1299010.6863340.066
H(17)0.532260.0417370.7587660.052
H(18)0.3861890.1193630.8492510.043
H(19)0.3908270.2847390.8654920.037
H(20A)0.8161630.3594530.5600580.111
H(20B)0.9154510.2733670.524430.08
H(20C)0.8595710.2598640.6345970.1
H(22)0.7922210.1082050.5264930.055
H(23)0.5953450.0319880.4366010.056
H(24)0.4048050.1213140.3515640.119
H(25)0.4129830.2876450.3637010.113
H(26)0.6123360.3648620.4566110.061
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.02484 (7)0.02902 (7)0.03394 (8)0.00783 (5)0.01447 (5)0.00052 (5)
P(1)0.01542 (6)0.01506 (6)0.01516 (6)0.00152 (3)0.00433 (3)0.00091 (3)
C(1)0.01533 (6)0.01228 (6)0.01457 (7)0.00144 (5)0.00042 (4)0.00159 (5)
C(2)0.01542 (6)0.01243 (6)0.01405 (6)0.00082 (5)0.00085 (4)0.00133 (4)
C(3)0.01648 (7)0.01178 (6)0.01409 (7)0.00095 (5)0.00022 (4)0.00100 (5)
C(4)0.02253 (8)0.01308 (7)0.01586 (7)0.00115 (6)0.00026 (5)0.00041 (5)
C(5)0.02511 (8)0.01414 (7)0.01903 (8)0.00342 (6)0.00182 (6)0.00096 (6)
C(6)0.02232 (8)0.01650 (7)0.02071 (9)0.00617 (6)0.00255 (6)0.00121 (6)
C(7)0.01797 (7)0.01641 (7)0.01833 (8)0.00472 (6)0.00081 (5)0.00247 (6)
C(8)0.01958 (7)0.01453 (7)0.01282 (6)0.00074 (4)0.00217 (5)0.00016 (4)
C(9)0.03295 (10)0.02394 (8)0.01353 (7)0.00268 (6)0.00405 (6)0.00216 (5)
C(10)0.04197 (12)0.02936 (10)0.01516 (7)0.00107 (7)0.00410 (7)0.00269 (6)
C(11)0.03090 (9)0.02402 (8)0.02399 (8)0.00252 (6)0.00977 (7)0.00227 (6)
C(12)0.01900 (7)0.02128 (7)0.02688 (8)0.00134 (5)0.00291 (5)0.00456 (6)
C(13)0.01692 (7)0.01864 (7)0.01726 (7)0.00016 (5)0.00145 (5)0.00189 (5)
C(14)0.01788 (7)0.01505 (7)0.01542 (6)0.00191 (4)0.00441 (5)0.00175 (4)
C(15)0.03603 (10)0.02208 (8)0.02592 (8)0.01042 (7)0.01701 (7)0.00171 (6)
C(16)0.05844 (15)0.02224 (9)0.02977 (10)0.01755 (9)0.02054 (10)0.00124 (7)
C(17)0.04947 (13)0.01516 (7)0.02405 (8)0.00789 (7)0.00346 (8)0.00151 (5)
C(18)0.02723 (8)0.01403 (7)0.02540 (8)0.00041 (5)0.00143 (6)0.00111 (5)
C(19)0.01865 (7)0.01424 (6)0.02195 (7)0.00046 (5)0.00400 (5)0.00045 (5)
C(20)0.03182 (15)0.05894 (19)0.03978 (14)0.00735 (13)0.01327 (12)0.01391 (13)
C(21)0.02679 (11)0.03903 (15)0.02443 (10)0.00128 (12)0.01022 (9)0.00122 (9)
C(22)0.03328 (13)0.03917 (15)0.03401 (12)0.00460 (11)0.01220 (9)0.00340 (10)
C(23)0.04467 (17)0.04835 (16)0.04518 (15)0.00949 (13)0.02017 (13)0.01201 (12)
C(24)0.03313 (13)0.0793 (3)0.04289 (15)0.01386 (16)0.00876 (11)0.01330 (16)
C(25)0.03192 (13)0.0758 (3)0.04338 (15)0.00724 (15)0.00007 (11)0.00597 (15)
C(26)0.03636 (14)0.04468 (16)0.03703 (13)0.00651 (13)0.00807 (11)0.00825 (11)
H(4)0.042 (2)0.029 (2)0.031 (2)0.0036 (19)0.0153 (18)0.0008 (17)
H(5)0.055 (3)0.025 (2)0.030 (2)0.012 (2)0.0022 (19)0.0076 (18)
H(6)0.036 (2)0.031 (2)0.044 (3)0.018 (2)0.0014 (17)0.0018 (18)
H(7)0.031 (2)0.050 (3)0.026 (2)0.015 (2)0.0100 (16)0.0018 (18)
H(9)0.052 (3)0.058 (3)0.033 (2)0.0030 (19)0.0194 (19)0.0047 (17)
H(10)0.069 (3)0.075 (3)0.016 (2)0.007 (2)0.0004 (19)0.0081 (18)
H(11)0.040 (2)0.056 (3)0.044 (2)0.0068 (19)0.0211 (19)0.0021 (19)
H(12)0.020 (2)0.048 (2)0.053 (2)0.0031 (16)0.0070 (17)0.0058 (17)
H(13)0.031 (2)0.058 (3)0.028 (2)0.0109 (16)0.0115 (16)0.0040 (17)
H(15)0.067 (3)0.038 (2)0.064 (3)0.008 (2)0.041 (2)0.0072 (19)
H(16)0.114 (4)0.041 (2)0.064 (3)0.028 (2)0.061 (3)0.0014 (19)
H(17)0.082 (3)0.023 (2)0.052 (2)0.010 (2)0.015 (2)0.0026 (18)
H(18)0.037 (2)0.028 (2)0.060 (3)0.0079 (16)0.0077 (19)0.0071 (17)
H(19)0.040 (2)0.026 (2)0.053 (2)0.0021 (16)0.0270 (19)0.0053 (16)
H(20A)0.070 (5)0.073 (7)0.175 (9)0.005 (4)0.002 (5)0.011 (4)
H(20B)0.086 (6)0.101 (6)0.059 (4)0.030 (4)0.029 (4)0.025 (4)
H(20C)0.051 (4)0.147 (6)0.101 (8)0.027 (5)0.019 (4)0.056 (5)
H(22)0.046 (3)0.054 (3)0.064 (3)0.017 (3)0.009 (2)0.005 (2)
H(23)0.065 (3)0.024 (3)0.084 (3)0.016 (2)0.026 (3)0.020 (2)
H(24)0.075 (4)0.183 (7)0.096 (5)0.051 (4)0.012 (3)0.052 (4)
H(25)0.068 (4)0.149 (6)0.105 (5)0.014 (4)0.015 (3)0.005 (4)
H(26)0.074 (4)0.042 (3)0.071 (3)0.010 (2)0.023 (3)0.014 (2)
Geometric parameters (Å, º) top
S(1)—P(1)1.9505 (2)C(14)—C(15)1.3898 (2)
P(1)—C(2)1.8284 (2)C(14)—C(19)1.3980 (2)
P(1)—C(8)1.8224 (2)C(15)—C(16)1.3933 (5)
P(1)—C(14)1.8190 (2)C(15)—H(15)1.0823 (2)
C(1)—C(2)1.4160 (2)C(16)—C(17)1.3856 (7)
C(1)—C(3)i1.4392 (2)C(16)—H(16)1.0823 (5)
C(1)—C(7)i1.4344 (2)C(17)—C(18)1.3899 (6)
C(2)—C(3)1.4154 (2)C(17)—H(17)1.0822 (5)
C(3)—C(4)1.4339 (2)C(18)—C(19)1.3881 (4)
C(4)—C(5)1.3650 (7)C(18)—H(18)1.0822 (5)
C(4)—H(4)1.0823 (2)C(19)—H(19)1.0822 (2)
C(5)—C(6)1.4213 (11)C(20)—C(21)1.4898 (17)
C(5)—H(5)1.0823 (7)C(20)—H(20A)1.0897 (9)
C(6)—C(7)1.3655 (8)C(20)—H(20B)1.0897 (7)
C(6)—H(6)1.0822 (7)C(20)—H(20C)1.0897 (8)
C(7)—H(7)1.0822 (2)C(21)—C(22)1.3917 (16)
C(8)—C(9)1.3946 (4)C(21)—C(26)1.3960 (15)
C(8)—C(13)1.3983 (2)C(22)—C(23)1.3890 (15)
C(9)—C(10)1.3954 (6)C(22)—H(22)1.0823 (11)
C(9)—H(9)1.0822 (4)C(23)—C(24)1.3834 (14)
C(10)—C(11)1.3863 (7)C(23)—H(23)1.0823 (10)
C(10)—H(10)1.0822 (5)C(24)—C(25)1.3820 (15)
C(11)—C(12)1.3913 (6)C(24)—H(24)1.0823 (11)
C(11)—H(11)1.0823 (5)C(25)—C(26)1.3887 (16)
C(12)—C(13)1.3903 (4)C(25)—H(25)1.0822 (10)
C(12)—H(12)1.0823 (5)C(26)—H(26)1.0822 (12)
C(13)—H(13)1.0823 (2)
S(1)—P(1)—C(2)113.625 (7)C(12)—C(13)—H(13)119.19 (2)
S(1)—P(1)—C(8)114.127 (8)P(1)—C(14)—C(15)118.083 (14)
S(1)—P(1)—C(14)113.680 (8)P(1)—C(14)—C(19)121.503 (12)
C(2)—P(1)—C(8)106.667 (8)C(15)—C(14)—C(19)119.970 (17)
C(2)—P(1)—C(14)109.597 (8)C(14)—C(15)—C(16)119.88 (3)
C(8)—P(1)—C(14)97.874 (8)C(14)—C(15)—H(15)118.328 (18)
C(2)—C(1)—C(3)i119.319 (15)C(16)—C(15)—H(15)121.79 (3)
C(2)—C(1)—C(7)i122.944 (17)C(15)—C(16)—C(17)120.13 (4)
C(3)i—C(1)—C(7)i117.674 (16)C(15)—C(16)—H(16)120.25 (5)
P(1)—C(2)—C(1)121.616 (12)C(17)—C(16)—H(16)119.62 (4)
P(1)—C(2)—C(3)118.217 (12)C(16)—C(17)—C(18)120.06 (4)
C(1)—C(2)—C(3)120.122 (16)C(16)—C(17)—H(17)119.27 (4)
C(1)i—C(3)—C(2)120.014 (16)C(18)—C(17)—H(17)120.66 (4)
C(1)i—C(3)—C(4)117.782 (16)C(17)—C(18)—C(19)120.19 (4)
C(2)—C(3)—C(4)122.149 (17)C(17)—C(18)—H(18)120.16 (4)
C(3)—C(4)—C(5)121.37 (4)C(19)—C(18)—H(18)119.65 (4)
C(3)—C(4)—H(4)118.208 (18)C(14)—C(19)—C(18)119.77 (3)
C(5)—C(4)—H(4)120.35 (4)C(14)—C(19)—H(19)120.769 (15)
C(4)—C(5)—C(6)120.20 (6)C(18)—C(19)—H(19)119.45 (3)
C(4)—C(5)—H(5)119.10 (7)C(21)—C(20)—H(20A)109.29 (9)
C(6)—C(5)—H(5)120.69 (7)C(21)—C(20)—H(20B)111.52 (8)
C(5)—C(6)—C(7)119.70 (6)C(21)—C(20)—H(20C)109.69 (8)
C(5)—C(6)—H(6)119.99 (7)H(20A)—C(20)—H(20B)111.30 (9)
C(7)—C(6)—H(6)120.31 (7)H(20A)—C(20)—H(20C)109.45 (8)
C(1)i—C(7)—C(6)121.63 (4)H(20B)—C(20)—H(20C)105.52 (8)
C(1)i—C(7)—H(7)117.894 (19)C(20)—C(21)—C(22)120.67 (9)
C(6)—C(7)—H(7)120.44 (4)C(20)—C(21)—C(26)120.79 (10)
P(1)—C(8)—C(9)117.83 (2)C(22)—C(21)—C(26)118.52 (15)
P(1)—C(8)—C(13)121.691 (12)C(21)—C(22)—C(23)120.82 (11)
C(9)—C(8)—C(13)119.93 (2)C(21)—C(22)—H(22)119.08 (11)
C(8)—C(9)—C(10)119.82 (4)C(23)—C(22)—H(22)120.07 (11)
C(8)—C(9)—H(9)119.18 (3)C(22)—C(23)—C(24)120.37 (7)
C(10)—C(9)—H(9)121.00 (4)C(22)—C(23)—H(23)118.58 (9)
C(9)—C(10)—C(11)120.08 (4)C(24)—C(23)—H(23)120.94 (7)
C(9)—C(10)—H(10)119.18 (5)C(23)—C(24)—C(25)119.15 (6)
C(11)—C(10)—H(10)120.73 (4)C(23)—C(24)—H(24)119.79 (7)
C(10)—C(11)—C(12)120.23 (4)C(25)—C(24)—H(24)121.04 (7)
C(10)—C(11)—H(11)120.19 (4)C(24)—C(25)—C(26)120.95 (7)
C(12)—C(11)—H(11)119.56 (4)C(24)—C(25)—H(25)119.08 (9)
C(11)—C(12)—C(13)120.09 (4)C(26)—C(25)—H(25)119.96 (11)
C(11)—C(12)—H(12)120.34 (4)C(21)—C(26)—C(25)120.19 (12)
C(13)—C(12)—H(12)119.55 (4)C(21)—C(26)—H(26)118.74 (11)
C(8)—C(13)—C(12)119.85 (2)C(25)—C(26)—H(26)121.07 (11)
C(8)—C(13)—H(13)120.954 (15)
Symmetry code: (i) x+1, y+1, z+2.
(SPAnPS_APD) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Refinement on F2682 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.026 w2 = 1/[s2(Fo2)]
wR(F2) = 0.019(Δ/σ)max = 0.034
S = 1.32Δρmax = 0.24 e Å3
22130 reflectionsΔρmin = 0.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.672698 (13)0.479341 (8)0.729764 (9)0.028
P(1)0.535281 (10)0.424666 (7)0.781066 (8)0.015
C(1)0.577691 (15)0.422225 (12)0.998271 (15)0.015
C(2)0.523275 (15)0.468623 (10)0.905820 (14)0.014
C(3)0.453329 (16)0.549310 (12)0.907965 (15)0.015
C(4)0.415957 (19)0.607089 (13)0.820058 (16)0.018
C(5)0.33988 (6)0.68071 (4)0.82091 (6)0.021
C(6)0.28994 (6)0.69892 (4)0.90778 (7)0.021
C(7)0.332065 (18)0.650061 (13)0.995707 (17)0.018
C(8)0.377274 (18)0.436449 (10)0.694948 (12)0.016
C(9)0.37004 (4)0.44560 (2)0.59022 (3)0.024
C(10)0.25124 (5)0.44271 (3)0.52020 (3)0.031
C(11)0.14082 (5)0.43024 (3)0.55452 (3)0.029
C(12)0.14766 (4)0.42150 (2)0.65894 (3)0.024
C(13)0.265571 (17)0.424713 (12)0.729363 (13)0.018
C(14)0.541334 (16)0.301819 (12)0.785472 (12)0.016
C(15)0.62298 (2)0.258128 (15)0.735115 (16)0.026
C(16)0.61947 (5)0.16433 (3)0.72626 (3)0.035
C(17)0.53491 (4)0.11448 (3)0.76746 (3)0.03
C(18)0.45311 (4)0.15808 (3)0.81781 (3)0.024
C(19)0.455994 (17)0.251554 (12)0.827116 (14)0.018
C(20)0.83372 (12)0.28726 (6)0.55660 (6)0.043
C(21)0.71591 (13)0.24165 (8)0.49723 (7)0.029
C(22)0.70960 (10)0.14787 (9)0.48911 (6)0.035
C(23)0.59844 (8)0.10478 (7)0.43669 (5)0.044
C(24)0.49209 (9)0.15552 (6)0.39094 (5)0.052
C(25)0.49731 (8)0.24843 (9)0.39809 (5)0.052
C(26)0.60791 (12)0.29188 (8)0.45062 (6)0.039
H(4)0.4535620.5930350.7537110.034
H(5)0.3172950.7245650.7544480.041
H(6)0.2195380.7518030.9040710.039
H(7)0.2948990.6637521.0623570.029
H(9)0.4571560.4540250.5643670.038
H(10)0.2464880.4496210.4390470.041
H(11)0.0489060.4257090.5001630.042
H(12)0.0616310.4108050.6857210.039
H(13)0.2692420.4170140.8102530.032
H(15)0.6870250.2986170.7024110.039
H(16)0.6820070.1297790.6864640.045
H(17)0.5320660.041720.7588480.046
H(18)0.386240.1191650.8491450.041
H(19)0.39070.2845590.8655290.033
H(20A)0.8167810.3596750.5601710.065
H(20B)0.9156290.273970.5242640.067
H(20C)0.859530.2604590.6344910.062
H(22)0.7919210.1079550.5261840.065
H(23)0.5949480.0316690.4363180.08
H(24)0.4053120.1210380.352240.09
H(25)0.4121890.2867680.3639490.095
H(26)0.6115630.3648570.4562290.072
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.02491 (7)0.02909 (8)0.03399 (8)0.00786 (5)0.01446 (5)0.00050 (5)
P(1)0.01549 (6)0.01513 (6)0.01525 (6)0.00150 (4)0.00434 (3)0.00091 (3)
C(1)0.01537 (7)0.01231 (7)0.01459 (7)0.00145 (5)0.00043 (4)0.00159 (5)
C(2)0.01544 (7)0.01245 (6)0.01408 (7)0.00084 (5)0.00086 (4)0.00132 (5)
C(3)0.01653 (7)0.01181 (7)0.01412 (7)0.00096 (5)0.00022 (5)0.00100 (5)
C(4)0.02260 (8)0.01312 (7)0.01584 (8)0.00120 (6)0.00032 (6)0.00039 (6)
C(5)0.02517 (9)0.01416 (8)0.01908 (9)0.00344 (7)0.00182 (7)0.00101 (6)
C(6)0.02234 (9)0.01653 (8)0.02081 (9)0.00621 (7)0.00249 (7)0.00123 (7)
C(7)0.01801 (8)0.01646 (7)0.01832 (8)0.00471 (6)0.00080 (6)0.00244 (6)
C(8)0.01961 (7)0.01456 (7)0.01287 (6)0.00073 (4)0.00215 (5)0.00015 (4)
C(9)0.03300 (10)0.02398 (9)0.01359 (7)0.00268 (6)0.00408 (6)0.00217 (5)
C(10)0.04192 (13)0.02954 (10)0.01517 (8)0.00109 (8)0.00409 (7)0.00271 (6)
C(11)0.03092 (10)0.02409 (9)0.02403 (9)0.00249 (7)0.00979 (7)0.00227 (7)
C(12)0.01906 (8)0.02134 (8)0.02687 (9)0.00136 (6)0.00292 (6)0.00453 (6)
C(13)0.01696 (7)0.01867 (7)0.01731 (7)0.00015 (5)0.00148 (5)0.00188 (5)
C(14)0.01794 (7)0.01504 (7)0.01546 (7)0.00189 (5)0.00440 (5)0.00177 (5)
C(15)0.03600 (11)0.02214 (9)0.02600 (9)0.01041 (7)0.01704 (8)0.00172 (6)
C(16)0.05887 (16)0.02223 (9)0.02997 (10)0.01770 (10)0.02087 (10)0.00137 (7)
C(17)0.04949 (13)0.01520 (8)0.02409 (9)0.00783 (8)0.00357 (8)0.00151 (6)
C(18)0.02727 (9)0.01403 (7)0.02543 (8)0.00035 (6)0.00141 (6)0.00110 (6)
C(19)0.01866 (7)0.01429 (7)0.02195 (8)0.00048 (5)0.00397 (5)0.00045 (5)
C(20)0.03205 (16)0.0585 (2)0.04012 (15)0.00726 (14)0.01342 (13)0.01376 (13)
C(21)0.02686 (12)0.03903 (16)0.02444 (11)0.00127 (12)0.01028 (9)0.00124 (9)
C(22)0.03311 (14)0.03931 (16)0.03412 (12)0.00472 (12)0.01205 (10)0.00338 (10)
C(23)0.04448 (18)0.04873 (17)0.04501 (16)0.00950 (13)0.02008 (14)0.01205 (13)
C(24)0.03325 (14)0.0796 (3)0.04311 (17)0.01421 (17)0.00893 (12)0.01350 (17)
C(25)0.03187 (14)0.0759 (3)0.04348 (17)0.00739 (16)0.00004 (12)0.00592 (16)
C(26)0.03636 (15)0.04434 (17)0.03723 (14)0.00627 (14)0.00804 (12)0.00806 (12)
H(4)0.0475530.0310080.026060.0022160.0115140.00304
H(5)0.0597220.0282730.026780.0091850.0040260.007449
H(6)0.0365770.0343320.0358810.0200940.0093410.001601
H(7)0.0169560.0378330.0305110.0049160.0028590.004834
H(9)0.0454120.0400240.0315290.0069570.0132310.000514
H(10)0.0565580.038060.0248160.0024660.0035080.001691
H(11)0.0407220.0443770.0327230.0029040.0055560.004687
H(12)0.0296380.0486170.0362220.0013560.0033470.006291
H(13)0.0325470.0374530.0263760.0009690.0052070.001033
H(15)0.0406670.0411660.0395570.0013390.0173220.007886
H(16)0.0508660.0406710.0424690.0121730.010090.015193
H(17)0.0690630.0227670.0418940.0064010.0044290.00643
H(18)0.0585940.0249430.0384070.007450.0116250.000618
H(19)0.0379370.0270070.0368240.0000430.0142740.001163
H(20A)0.0686740.0602380.0714140.0163530.026110.019874
H(20B)0.040280.094820.0734710.0150460.0263170.028259
H(20C)0.0462260.0926710.0441050.0002760.0020620.01032
H(22)0.0582080.0584320.0748790.0224010.0102890.000386
H(23)0.094620.053910.1000750.0195960.0394850.022404
H(24)0.0502510.1316680.0838270.0331480.0080420.033156
H(25)0.0531340.1237270.0925010.0290670.0126090.015437
H(26)0.0792640.0490930.0856810.0137490.018170.014788
Geometric parameters (Å, º) top
S(1)—P(1)1.9503 (2)C(14)—C(15)1.3895 (2)
P(1)—C(2)1.8284 (2)C(14)—C(19)1.3981 (2)
P(1)—C(8)1.8225 (2)C(15)—C(16)1.3924 (5)
P(1)—C(14)1.8189 (2)C(15)—H(15)1.0823 (2)
C(1)—C(2)1.4161 (2)C(16)—C(17)1.3852 (7)
C(1)—C(3)i1.4392 (3)C(16)—H(16)1.0822 (5)
C(1)—C(7)i1.4342 (3)C(17)—C(18)1.3899 (6)
C(2)—C(3)1.4154 (2)C(17)—H(17)1.0822 (5)
C(3)—C(4)1.4340 (3)C(18)—C(19)1.3881 (4)
C(4)—C(5)1.3645 (8)C(18)—H(18)1.0822 (5)
C(4)—H(4)1.0823 (2)C(19)—H(19)1.0823 (2)
C(5)—C(6)1.4208 (12)C(20)—C(21)1.4888 (18)
C(5)—H(5)1.0822 (7)C(20)—H(20A)1.0897 (8)
C(6)—C(7)1.3652 (8)C(20)—H(20B)1.0897 (7)
C(6)—H(6)1.0822 (7)C(20)—H(20C)1.0897 (7)
C(7)—H(7)1.0823 (2)C(21)—C(22)1.3920 (17)
C(8)—C(9)1.3947 (4)C(21)—C(26)1.3958 (16)
C(8)—C(13)1.3983 (2)C(22)—C(23)1.3898 (16)
C(9)—C(10)1.3954 (6)C(22)—H(22)1.0823 (11)
C(9)—H(9)1.0823 (4)C(23)—C(24)1.3841 (14)
C(10)—C(11)1.3861 (7)C(23)—H(23)1.0823 (11)
C(10)—H(10)1.0822 (5)C(24)—C(25)1.3780 (15)
C(11)—C(12)1.3909 (6)C(24)—H(24)1.0822 (11)
C(11)—H(11)1.0822 (5)C(25)—C(26)1.3883 (17)
C(12)—C(13)1.3907 (4)C(25)—H(25)1.0822 (11)
C(12)—H(12)1.0822 (5)C(26)—H(26)1.0822 (12)
C(13)—H(13)1.0823 (2)
S(1)—P(1)—C(2)113.629 (8)C(12)—C(13)—H(13)119.09 (3)
S(1)—P(1)—C(8)114.138 (8)P(1)—C(14)—C(15)118.092 (15)
S(1)—P(1)—C(14)113.671 (8)P(1)—C(14)—C(19)121.500 (13)
C(2)—P(1)—C(8)106.663 (9)C(15)—C(14)—C(19)119.962 (18)
C(2)—P(1)—C(14)109.598 (9)C(14)—C(15)—C(16)119.84 (3)
C(8)—P(1)—C(14)97.871 (9)C(14)—C(15)—H(15)118.557 (19)
C(2)—C(1)—C(3)i119.313 (16)C(16)—C(15)—H(15)121.59 (3)
C(2)—C(1)—C(7)i122.948 (18)C(15)—C(16)—C(17)120.23 (4)
C(3)i—C(1)—C(7)i117.676 (18)C(15)—C(16)—H(16)120.35 (5)
P(1)—C(2)—C(1)121.612 (13)C(17)—C(16)—H(16)119.42 (4)
P(1)—C(2)—C(3)118.216 (13)C(16)—C(17)—C(18)120.01 (4)
C(1)—C(2)—C(3)120.128 (17)C(16)—C(17)—H(17)119.43 (4)
C(1)i—C(3)—C(2)120.013 (17)C(18)—C(17)—H(17)120.55 (4)
C(1)i—C(3)—C(4)117.777 (18)C(17)—C(18)—C(19)120.19 (4)
C(2)—C(3)—C(4)122.155 (18)C(17)—C(18)—H(18)119.97 (4)
C(3)—C(4)—C(5)121.34 (4)C(19)—C(18)—H(18)119.84 (4)
C(3)—C(4)—H(4)118.36 (2)C(14)—C(19)—C(18)119.78 (3)
C(5)—C(4)—H(4)120.23 (4)C(14)—C(19)—H(19)120.932 (16)
C(4)—C(5)—C(6)120.25 (6)C(18)—C(19)—H(19)119.28 (3)
C(4)—C(5)—H(5)119.27 (8)C(21)—C(20)—H(20A)109.81 (9)
C(6)—C(5)—H(5)120.48 (8)C(21)—C(20)—H(20B)111.89 (8)
C(5)—C(6)—C(7)119.69 (6)C(21)—C(20)—H(20C)109.74 (8)
C(5)—C(6)—H(6)119.83 (8)H(20A)—C(20)—H(20B)110.78 (9)
C(7)—C(6)—H(6)120.47 (8)H(20A)—C(20)—H(20C)108.82 (8)
C(1)i—C(7)—C(6)121.62 (4)H(20B)—C(20)—H(20C)105.70 (8)
C(1)i—C(7)—H(7)118.18 (2)C(20)—C(21)—C(22)120.86 (9)
C(6)—C(7)—H(7)120.16 (4)C(20)—C(21)—C(26)120.72 (10)
P(1)—C(8)—C(9)117.83 (2)C(22)—C(21)—C(26)118.40 (15)
P(1)—C(8)—C(13)121.698 (13)C(21)—C(22)—C(23)121.11 (11)
C(9)—C(8)—C(13)119.93 (2)C(21)—C(22)—H(22)119.24 (11)
C(8)—C(9)—C(10)119.79 (4)C(23)—C(22)—H(22)119.63 (11)
C(8)—C(9)—H(9)119.32 (4)C(22)—C(23)—C(24)119.81 (7)
C(10)—C(9)—H(9)120.89 (4)C(22)—C(23)—H(23)119.04 (9)
C(9)—C(10)—C(11)120.12 (4)C(24)—C(23)—H(23)121.05 (7)
C(9)—C(10)—H(10)119.32 (5)C(23)—C(24)—C(25)119.62 (6)
C(11)—C(10)—H(10)120.56 (4)C(23)—C(24)—H(24)119.04 (7)
C(10)—C(11)—C(12)120.23 (4)C(25)—C(24)—H(24)121.31 (7)
C(10)—C(11)—H(11)120.24 (4)C(24)—C(25)—C(26)120.86 (8)
C(12)—C(11)—H(11)119.52 (4)C(24)—C(25)—H(25)118.48 (9)
C(11)—C(12)—C(13)120.07 (4)C(26)—C(25)—H(25)120.63 (11)
C(11)—C(12)—H(12)120.27 (4)C(21)—C(26)—C(25)120.19 (12)
C(13)—C(12)—H(12)119.65 (4)C(21)—C(26)—H(26)119.17 (12)
C(8)—C(13)—C(12)119.86 (3)C(25)—C(26)—H(26)120.64 (11)
C(8)—C(13)—H(13)121.039 (16)
Symmetry code: (i) x+1, y+1, z+2.
(SPAnPS_HARt) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.027All H-atom parameters refined
wR(F2) = 0.016Weighting scheme based on measured s.u.'s w = 1/σ(F)
S = 1.94(Δ/σ)max = 0.005
17241 reflectionsΔρmax = 0.06 e Å3
451 parametersΔρmin = 0.05 e Å3
0 restraints
Special details top

Refinement. . If constraints were applied they are defined by zero eigenvalues of the least-squares hessian, see the value of _refine_ls_SVD_threshold

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C200.8354360.2868950.5578890.046566
H20A0.8138130.3559870.5573610.163263
H20B0.9155150.2742580.5280810.128201
H20C0.8591790.2663700.6369400.160201
C210.7159800.2416080.4973640.032157
C220.7096840.1479030.4888850.037553
H220.7922530.1092330.5257430.082303
C230.5983320.1049470.4363230.047667
H230.5955570.0302740.4365210.060497
C240.4914100.1561040.3901640.053630
H240.4082930.1212690.3531040.103532
C250.4973210.2497450.3977030.051895
H250.4115100.2868870.3630400.106965
C260.6084790.2917830.4509300.041457
H260.6133550.3640910.4569830.090074
P10.5352530.4246460.7810790.016160
S10.6725530.4793250.7296660.030225
C10.5776950.4222460.9982700.015662
C20.5233020.4686400.9058280.015601
C30.4532860.5493280.9080320.015685
C40.4159540.6070580.8201040.018733
H40.4526600.5927000.7529720.037836
C50.3399080.6807680.8207680.021049
H50.3165670.7246870.7546870.044281
C60.2901710.6989420.9076580.021504
H60.2201400.7514470.9056280.044949
C70.3321310.6500360.9957370.019245
H70.2948180.6646911.0614840.038342
C80.3772410.4364830.6949470.017289
C90.3695470.4456250.5902140.025127
H90.4558580.4544350.5652910.051758
C100.2507160.4425500.5200870.030402
H100.2454540.4487460.4395810.069944
C110.1401830.4299880.5545290.027945
H110.0477630.4260730.4991050.058109
C120.1476120.4213430.6590670.023995
H120.0611200.4115350.6859020.053747
C130.2656270.4247560.7293240.019223
H130.2693750.4166240.8093370.043894
C140.5412820.3018200.7854630.017818
C150.6229840.2581440.7351500.029618
H150.6862650.2982490.7010470.066397
C160.6199220.1643040.7262760.038293
H160.6810600.1299910.6852550.087320
C170.5350120.1142850.7673780.031034
H170.5329500.0409140.7596860.066712
C180.4531740.1579950.8179610.023866
H180.3862950.1197470.8492650.052816
C190.4560420.2515660.8270790.019921
H190.3915150.2845050.8654740.042730
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C200.0334760.0637880.0424350.0070960.0137990.014329
H20A0.1346860.0620200.2930840.0587760.0196150.023983
H20B0.0758070.2072460.1015490.0335280.0579350.062028
H20C0.1239930.3091990.0474130.0483340.0144320.018677
C210.0287570.0416340.0260810.0014860.0106470.000994
C220.0356450.0412770.0357390.0050650.0130520.003211
H220.0831720.0707670.0929720.0332500.0139970.002709
C230.0458020.0504060.0467940.0096010.0199690.011924
H230.0683830.0332560.0798530.0170280.0324660.012532
C240.0346310.0814320.0448280.0138130.0087790.012511
H240.0745440.1280450.1080070.0408080.0304150.032286
C250.0337690.0762160.0457000.0064720.0003860.005369
H250.0551520.1699710.0957710.0249640.0089340.009234
C260.0394000.0461470.0388230.0068930.0088870.008712
H260.1068470.0593910.1039830.0112600.0446060.019683
P10.0166400.0154540.0163870.0013940.0047970.000949
S10.0258560.0296240.0351950.0077690.0146830.000427
C10.0168430.0138780.0162670.0014400.0000970.001582
C20.0169030.0139110.0159880.0008670.0012240.001170
C30.0180840.0132500.0157220.0008470.0003020.000977
C40.0241320.0144090.0176590.0011330.0004820.000360
H40.0374670.0373110.0387300.0042380.0098590.002641
C50.0265910.0156350.0209190.0032290.0016690.000869
H50.0520690.0321230.0486500.0041560.0015610.002832
C60.0242620.0180040.0222470.0062050.0024820.001238
H60.0434120.0395570.0518780.0064690.0050790.007267
C70.0198480.0179540.0199350.0046060.0006430.002516
H70.0340220.0392950.0417080.0105560.0066230.002816
C80.0212820.0160520.0145350.0007940.0025950.000033
C90.0344370.0253420.0156010.0027700.0044750.002125
H90.0564990.0560470.0427290.0016820.0150220.005940
C100.0433210.0308670.0170190.0010830.0041950.002594
H100.0931580.0793860.0372890.0034480.0101490.005237
C110.0323030.0255590.0259720.0025980.0092380.002137
H110.0534250.0695620.0513400.0096020.0148340.004454
C120.0208000.0225710.0286130.0013500.0026820.004528
H120.0382310.0555310.0674790.0097380.0075570.009929
C130.0185630.0200850.0190220.0001320.0015460.001921
H130.0377680.0555050.0384100.0091310.0126540.007396
C140.0196510.0167150.0170870.0017700.0048080.001888
C150.0376120.0234860.0277540.0103450.0172190.001750
H150.0756500.0490940.0744470.0103890.0446670.002332
C160.0598190.0236110.0314490.0170990.0204900.001062
H160.1352970.0588230.0678420.0342900.0602740.004785
C170.0504410.0169480.0257120.0079020.0035680.001573
H170.0971840.0340250.0689270.0054510.0210990.002746
C180.0288690.0154790.0272510.0004180.0013490.001126
H180.0516250.0359300.0708910.0029780.0053970.010683
C190.0203360.0157050.0237230.0002330.0041440.000504
H190.0478180.0234420.0569300.0073840.0257940.004218
(SPANPS_Neutron_Data) top
Crystal data top
C38H28P2S2·2(C7H8)Z = 2
Mr = 794.93F(000) = 836
Monoclinic, P21/nDx = 1.275 Mg m3
a = 10.7687 (3) ÅNeutrons radiation
b = 14.7934 (4) ŵ = 0.04 mm1
c = 13.4133 (3) ÅT = 100 K
β = 103.813 (1)°Block, yellow
V = 2075.02 (9) Å31.4 × 0.9 × 0.8 mm
Data collection top
Anger camera modules
diffractometer
11462 reflections with I > 2σ(I)
Radiation source: TOPAZ time-of-flight Laue diffractometerRint = 0.069
Absorption correction: multi-scan
Mantid
θmax = 30.0°, θmin = 2.2°
h = 1922
39807 measured reflectionsk = 3634
11527 independent reflectionsl = 3233
Refinement top
Refinement on F2451 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.067 w2 = 1/[s2(Fo2)]
wR(F2) = 0.118(Δ/σ)max < 0.001
S = 1.39Δρmax = 0.19 e Å3
39805 reflectionsΔρmin = 0.18 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.67250 (14)0.47933 (9)0.72929 (10)0.027
P(1)0.53519 (6)0.42460 (3)0.78094 (4)0.015
C(1)0.57770 (4)0.42227 (3)0.99811 (3)0.014
C(2)0.52313 (4)0.46839 (3)0.90575 (3)0.014
C(3)0.45320 (4)0.54936 (3)0.90793 (3)0.014
C(4)0.41586 (5)0.60708 (3)0.82011 (3)0.017
C(5)0.33991 (5)0.68102 (3)0.82084 (3)0.02
C(6)0.29013 (5)0.69888 (3)0.90766 (3)0.021
C(7)0.33202 (5)0.65009 (3)0.99570 (3)0.018
C(8)0.37710 (5)0.43644 (3)0.69474 (3)0.015
C(9)0.36950 (6)0.44551 (3)0.59004 (3)0.023
C(10)0.25052 (6)0.44245 (4)0.51995 (3)0.03
C(11)0.14008 (6)0.42998 (4)0.55443 (4)0.028
C(12)0.14719 (5)0.42117 (3)0.65902 (4)0.023
C(13)0.26537 (5)0.42464 (3)0.72936 (3)0.018
C(14)0.54123 (5)0.30182 (3)0.78539 (3)0.016
C(15)0.62302 (6)0.25785 (3)0.73493 (4)0.026
C(16)0.62004 (8)0.16431 (4)0.72603 (4)0.035
C(17)0.53517 (7)0.11406 (3)0.76735 (4)0.031
C(18)0.45288 (5)0.15781 (3)0.81803 (4)0.023
C(19)0.45584 (5)0.25168 (3)0.82699 (3)0.018
C(20)0.83528 (8)0.28739 (6)0.55787 (6)0.044
C(21)0.71623 (6)0.24125 (4)0.49751 (4)0.029
C(22)0.70960 (7)0.14763 (4)0.48895 (4)0.034
C(23)0.59818 (8)0.10501 (5)0.43621 (5)0.043
C(24)0.49135 (8)0.15592 (7)0.38993 (5)0.049
C(25)0.49729 (8)0.25045 (7)0.39762 (6)0.05
C(26)0.60853 (7)0.29170 (5)0.45062 (5)0.038
H(4)0.45231 (13)0.59350 (7)0.75272 (7)0.033
H(5)0.31647 (14)0.72472 (7)0.75373 (8)0.038
H(6)0.21973 (13)0.75203 (8)0.90464 (9)0.039
H(7)0.29356 (13)0.66427 (8)1.06201 (8)0.035
H(9)0.45704 (15)0.45492 (10)0.56351 (8)0.045
H(10)0.24525 (17)0.44800 (11)0.43812 (8)0.057
H(11)0.04804 (15)0.42580 (12)0.49938 (10)0.056
H(12)0.06132 (13)0.41038 (10)0.68592 (10)0.044
H(13)0.26938 (12)0.41752 (9)0.81044 (7)0.036
H(15)0.68817 (17)0.29878 (10)0.70257 (11)0.05
H(16)0.6824 (2)0.12931 (11)0.68671 (13)0.069
H(17)0.53188 (19)0.04040 (8)0.75939 (11)0.057
H(18)0.38570 (15)0.11807 (8)0.84926 (11)0.045
H(19)0.39114 (14)0.28512 (8)0.86620 (10)0.038
H(20A)0.8228 (3)0.3523 (2)0.5692 (4)0.153
H(20B)0.8625 (2)0.2619 (2)0.63576 (15)0.098
H(20C)0.9169 (2)0.2716 (2)0.53161 (17)0.096
H(22)0.79237 (18)0.10807 (12)0.52593 (14)0.063
H(23)0.5940 (3)0.03224 (15)0.42989 (18)0.085
H(24)0.4051 (2)0.1198 (2)0.34941 (18)0.091
H(25)0.4151 (2)0.2917 (2)0.36223 (19)0.099
H(26)0.6127 (2)0.36485 (12)0.45618 (15)0.069
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.0256 (6)0.0262 (5)0.0338 (5)0.0073 (5)0.0137 (5)0.0023 (4)
P(1)0.0154 (2)0.01418 (19)0.01513 (17)0.00136 (17)0.00488 (16)0.00098 (15)
C(1)0.01541 (19)0.01189 (14)0.01442 (13)0.00158 (13)0.00019 (12)0.00176 (11)
C(2)0.01578 (19)0.01141 (14)0.01361 (13)0.00061 (13)0.00105 (12)0.00121 (11)
C(3)0.01675 (19)0.01076 (14)0.01388 (13)0.00069 (13)0.00029 (12)0.00130 (11)
C(4)0.0226 (2)0.01197 (15)0.01565 (15)0.00059 (14)0.00047 (13)0.00019 (12)
C(5)0.0252 (2)0.01277 (15)0.01827 (16)0.00325 (15)0.00208 (15)0.00112 (13)
C(6)0.0228 (2)0.01562 (17)0.01996 (17)0.00635 (16)0.00236 (15)0.00167 (14)
C(7)0.0184 (2)0.01486 (16)0.01730 (15)0.00480 (14)0.00062 (14)0.00225 (12)
C(8)0.0192 (2)0.01373 (15)0.01242 (13)0.00078 (13)0.00259 (12)0.00005 (11)
C(9)0.0327 (3)0.02178 (19)0.01299 (14)0.00283 (18)0.00425 (15)0.00234 (14)
C(10)0.0426 (3)0.0269 (2)0.01404 (16)0.0010 (2)0.00360 (17)0.00197 (16)
C(11)0.0314 (3)0.0218 (2)0.02336 (19)0.00241 (19)0.00882 (18)0.00186 (16)
C(12)0.0193 (2)0.0204 (2)0.0264 (2)0.00127 (16)0.00267 (17)0.00424 (16)
C(13)0.0175 (2)0.01761 (17)0.01655 (14)0.00007 (14)0.00180 (13)0.00190 (13)
C(14)0.0186 (2)0.01426 (15)0.01487 (14)0.00196 (14)0.00456 (13)0.00191 (12)
C(15)0.0370 (3)0.0214 (2)0.0247 (2)0.0106 (2)0.0164 (2)0.00104 (16)
C(16)0.0586 (4)0.0216 (2)0.0284 (2)0.0172 (2)0.0200 (2)0.00120 (18)
C(17)0.0513 (4)0.01441 (18)0.0233 (2)0.0078 (2)0.0033 (2)0.00135 (15)
C(18)0.0273 (3)0.01304 (16)0.02446 (19)0.00010 (16)0.00177 (17)0.00086 (14)
C(19)0.0191 (2)0.01346 (15)0.02082 (17)0.00022 (14)0.00407 (14)0.00046 (13)
C(20)0.0315 (4)0.0620 (5)0.0393 (3)0.0069 (3)0.0117 (3)0.0151 (3)
C(21)0.0273 (3)0.0374 (3)0.0234 (2)0.0013 (2)0.01032 (19)0.00211 (19)
C(22)0.0334 (3)0.0376 (3)0.0322 (3)0.0045 (3)0.0123 (2)0.0036 (2)
C(23)0.0431 (4)0.0485 (4)0.0428 (3)0.0095 (3)0.0193 (3)0.0128 (3)
C(24)0.0327 (4)0.0740 (6)0.0407 (3)0.0125 (4)0.0086 (3)0.0112 (3)
C(25)0.0329 (4)0.0716 (6)0.0412 (3)0.0066 (4)0.0010 (3)0.0065 (3)
C(26)0.0371 (4)0.0430 (4)0.0347 (3)0.0068 (3)0.0096 (2)0.0085 (2)
H(4)0.0481 (7)0.0272 (4)0.0259 (4)0.0054 (4)0.0117 (4)0.0033 (3)
H(5)0.0533 (8)0.0266 (5)0.0314 (5)0.0093 (5)0.0031 (5)0.0097 (4)
H(6)0.0414 (7)0.0330 (5)0.0393 (5)0.0184 (5)0.0017 (5)0.0017 (4)
H(7)0.0399 (7)0.0369 (5)0.0284 (4)0.0134 (5)0.0072 (4)0.0035 (4)
H(9)0.0494 (8)0.0609 (8)0.0303 (5)0.0086 (6)0.0179 (5)0.0079 (5)
H(10)0.0784 (11)0.0661 (9)0.0194 (4)0.0026 (8)0.0003 (5)0.0062 (5)
H(11)0.0428 (8)0.0669 (10)0.0429 (6)0.0026 (7)0.0196 (5)0.0026 (6)
H(12)0.0267 (6)0.0517 (7)0.0518 (7)0.0001 (5)0.0058 (5)0.0086 (5)
H(13)0.0302 (6)0.0539 (7)0.0235 (4)0.0022 (5)0.0078 (4)0.0004 (4)
H(15)0.0600 (10)0.0448 (7)0.0605 (8)0.0118 (7)0.0420 (7)0.0083 (6)
H(16)0.1081 (16)0.0472 (8)0.0701 (9)0.0359 (9)0.0573 (10)0.0051 (7)
H(17)0.0946 (13)0.0215 (5)0.0533 (7)0.0102 (6)0.0140 (8)0.0031 (5)
H(18)0.0456 (8)0.0281 (5)0.0610 (7)0.0077 (5)0.0111 (6)0.0075 (5)
H(19)0.0372 (7)0.0309 (5)0.0549 (6)0.0013 (5)0.0261 (5)0.0001 (4)
H(20A)0.0703 (18)0.0835 (19)0.260 (5)0.0053 (14)0.052 (2)0.056 (3)
H(20B)0.0688 (15)0.165 (3)0.0547 (10)0.0282 (16)0.0021 (9)0.0095 (13)
H(20C)0.0466 (12)0.166 (3)0.0811 (12)0.0319 (14)0.0267 (10)0.0443 (14)
H(22)0.0544 (10)0.0590 (10)0.0743 (10)0.0206 (8)0.0121 (8)0.0063 (8)
H(23)0.0988 (17)0.0608 (11)0.1014 (15)0.0196 (11)0.0386 (13)0.0330 (10)
H(24)0.0486 (12)0.137 (2)0.0833 (13)0.0317 (12)0.0084 (10)0.0361 (13)
H(25)0.0503 (12)0.144 (2)0.0893 (14)0.0302 (13)0.0098 (10)0.0231 (14)
H(26)0.0798 (14)0.0449 (8)0.0813 (11)0.0087 (8)0.0159 (10)0.0131 (8)
Geometric parameters (Å, º) top
S(1)—P(1)1.9521 (13)C(14)—C(15)1.3934 (6)
P(1)—C(2)1.8284 (6)C(14)—C(19)1.3972 (6)
P(1)—C(8)1.8237 (7)C(15)—C(16)1.3886 (8)
P(1)—C(14)1.8179 (6)C(15)—H(15)1.0920 (15)
C(1)—C(2)1.4134 (5)C(16)—C(17)1.3917 (9)
C(1)—C(3)i1.4408 (5)C(16)—H(16)1.0796 (14)
C(1)—C(7)i1.4351 (6)C(17)—C(18)1.3978 (8)
C(2)—C(3)1.4188 (6)C(17)—H(17)1.0948 (13)
C(3)—C(4)1.4325 (6)C(18)—C(19)1.3936 (6)
C(4)—C(5)1.3673 (6)C(18)—H(18)1.0904 (14)
C(4)—H(4)1.0867 (10)C(19)—H(19)1.0871 (13)
C(5)—C(6)1.4182 (7)C(20)—C(21)1.5064 (10)
C(5)—H(5)1.0879 (11)C(20)—H(20A)0.986 (4)
C(6)—C(7)1.3655 (6)C(20)—H(20B)1.083 (3)
C(6)—H(6)1.0862 (12)C(20)—H(20C)1.049 (3)
C(7)—H(7)1.0874 (11)C(21)—C(22)1.3902 (9)
C(8)—C(9)1.3936 (5)C(21)—C(26)1.3962 (9)
C(8)—C(13)1.4002 (7)C(22)—C(23)1.3901 (11)
C(9)—C(10)1.3972 (8)C(22)—H(22)1.0825 (19)
C(9)—H(9)1.0931 (15)C(23)—C(24)1.3910 (13)
C(10)—C(11)1.3875 (9)C(23)—H(23)1.080 (2)
C(10)—H(10)1.0886 (11)C(24)—C(25)1.4026 (14)
C(11)—C(12)1.3927 (7)C(24)—H(24)1.097 (2)
C(11)—H(11)1.0872 (14)C(25)—C(26)1.3806 (12)
C(12)—C(13)1.3926 (7)C(25)—H(25)1.087 (2)
C(12)—H(12)1.0817 (17)C(26)—H(26)1.085 (2)
C(13)—H(13)1.0831 (10)
S(1)—P(1)—C(2)113.79 (5)C(12)—C(13)—H(13)119.19 (8)
S(1)—P(1)—C(8)114.00 (5)P(1)—C(14)—C(15)118.18 (4)
S(1)—P(1)—C(14)113.69 (5)P(1)—C(14)—C(19)121.45 (4)
C(2)—P(1)—C(8)106.67 (3)C(15)—C(14)—C(19)119.91 (4)
C(2)—P(1)—C(14)109.50 (3)C(14)—C(15)—C(16)120.18 (5)
C(8)—P(1)—C(14)97.90 (3)C(14)—C(15)—H(15)118.35 (8)
C(2)—C(1)—C(3)i119.44 (4)C(16)—C(15)—H(15)121.48 (8)
C(2)—C(1)—C(7)i123.03 (4)C(15)—C(16)—C(17)120.13 (5)
C(3)i—C(1)—C(7)i117.48 (3)C(15)—C(16)—H(16)121.04 (12)
P(1)—C(2)—C(1)121.72 (3)C(17)—C(16)—H(16)118.83 (11)
P(1)—C(2)—C(3)118.17 (3)C(16)—C(17)—C(18)119.95 (5)
C(1)—C(2)—C(3)120.08 (3)C(16)—C(17)—H(17)120.12 (11)
C(1)i—C(3)—C(2)119.90 (3)C(18)—C(17)—H(17)119.92 (11)
C(1)i—C(3)—C(4)117.88 (4)C(17)—C(18)—C(19)119.94 (5)
C(2)—C(3)—C(4)122.17 (4)C(17)—C(18)—H(18)119.54 (9)
C(3)—C(4)—C(5)121.46 (4)C(19)—C(18)—H(18)120.51 (9)
C(3)—C(4)—H(4)119.18 (7)C(14)—C(19)—C(18)119.89 (4)
C(5)—C(4)—H(4)119.30 (7)C(14)—C(19)—H(19)120.70 (7)
C(4)—C(5)—C(6)119.93 (4)C(18)—C(19)—H(19)119.41 (8)
C(4)—C(5)—H(5)119.37 (8)C(21)—C(20)—H(20A)113.21 (17)
C(6)—C(5)—H(5)120.68 (8)C(21)—C(20)—H(20B)111.10 (16)
C(5)—C(6)—C(7)120.00 (4)C(21)—C(20)—H(20C)113.12 (14)
C(5)—C(6)—H(6)120.10 (7)H(20A)—C(20)—H(20B)101.9 (4)
C(7)—C(6)—H(6)119.89 (8)H(20A)—C(20)—H(20C)115.2 (3)
C(1)i—C(7)—C(6)121.58 (4)H(20B)—C(20)—H(20C)101.0 (2)
C(1)i—C(7)—H(7)118.79 (7)C(20)—C(21)—C(22)121.08 (6)
C(6)—C(7)—H(7)119.59 (7)C(20)—C(21)—C(26)120.58 (6)
P(1)—C(8)—C(9)118.00 (4)C(22)—C(21)—C(26)118.33 (6)
P(1)—C(8)—C(13)121.58 (3)C(21)—C(22)—C(23)121.00 (7)
C(9)—C(8)—C(13)119.86 (4)C(21)—C(22)—H(22)118.70 (12)
C(8)—C(9)—C(10)119.92 (5)C(23)—C(22)—H(22)120.28 (13)
C(8)—C(9)—H(9)119.51 (9)C(22)—C(23)—C(24)120.20 (7)
C(10)—C(9)—H(9)120.58 (8)C(22)—C(23)—H(23)120.45 (17)
C(9)—C(10)—C(11)120.09 (4)C(24)—C(23)—H(23)119.35 (17)
C(9)—C(10)—H(10)119.65 (11)C(23)—C(24)—C(25)119.25 (7)
C(11)—C(10)—H(10)120.24 (11)C(23)—C(24)—H(24)118.02 (19)
C(10)—C(11)—C(12)120.19 (5)C(25)—C(24)—H(24)122.72 (19)
C(10)—C(11)—H(11)119.75 (10)C(24)—C(25)—C(26)119.82 (7)
C(12)—C(11)—H(11)120.05 (11)C(24)—C(25)—H(25)120.66 (19)
C(11)—C(12)—C(13)120.04 (5)C(26)—C(25)—H(25)119.5 (2)
C(11)—C(12)—H(12)120.27 (9)C(21)—C(26)—C(25)121.40 (7)
C(13)—C(12)—H(12)119.68 (9)C(21)—C(26)—H(26)119.06 (14)
C(8)—C(13)—C(12)119.90 (4)C(25)—C(26)—H(26)119.55 (14)
C(8)—C(13)—H(13)120.91 (8)
Symmetry code: (i) x+1, y+1, z+2.
(SPAnPS_Neutron) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Refinement on F2682 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.026 w2 = 1/[s2(Fo2)]
wR(F2) = 0.018(Δ/σ)max = 0.068
S = 1.29Δρmax = 0.25 e Å3
22130 reflectionsΔρmin = 0.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.672695 (13)0.479346 (8)0.729767 (9)0.028
P(1)0.535280 (10)0.424666 (6)0.781066 (7)0.015
C(1)0.577691 (15)0.422230 (12)0.998268 (14)0.015
C(2)0.523277 (14)0.468622 (10)0.905820 (13)0.014
C(3)0.453328 (15)0.549308 (12)0.907970 (15)0.015
C(4)0.415970 (18)0.607083 (13)0.820043 (15)0.018
C(5)0.33982 (5)0.68074 (4)0.82086 (6)0.021
C(6)0.28985 (6)0.69896 (4)0.90778 (7)0.021
C(7)0.332042 (18)0.650058 (13)0.995714 (17)0.018
C(8)0.377283 (17)0.436451 (10)0.694949 (12)0.016
C(9)0.37008 (4)0.44560 (2)0.59018 (3)0.024
C(10)0.25136 (5)0.44271 (3)0.52012 (3)0.031
C(11)0.14080 (5)0.43024 (2)0.55446 (3)0.029
C(12)0.14774 (4)0.42147 (2)0.65899 (3)0.024
C(13)0.265575 (17)0.424710 (11)0.729370 (13)0.018
C(14)0.541331 (16)0.301825 (12)0.785473 (12)0.016
C(15)0.62305 (2)0.258143 (14)0.735119 (15)0.026
C(16)0.61962 (5)0.16429 (3)0.72624 (3)0.035
C(17)0.53490 (4)0.11443 (3)0.76743 (3)0.03
C(18)0.45317 (4)0.15810 (3)0.81786 (3)0.024
C(19)0.455995 (17)0.251564 (12)0.827125 (13)0.018
C(20)0.83345 (12)0.28692 (6)0.55638 (6)0.043
C(21)0.71601 (12)0.24163 (8)0.49728 (6)0.029
C(22)0.70973 (10)0.14782 (8)0.48914 (5)0.035
C(23)0.59854 (8)0.10468 (7)0.43681 (5)0.045
C(24)0.49194 (9)0.15547 (5)0.39091 (5)0.052
C(25)0.49726 (8)0.24866 (8)0.39807 (5)0.052
C(26)0.60781 (11)0.29198 (8)0.45062 (6)0.039
H(4)0.4536850.5929710.7534020.034
H(5)0.3168570.7247920.7540330.039
H(6)0.2192080.7520250.9042280.04
H(7)0.2945160.6638231.0625870.036
H(9)0.4578880.4541460.5638150.047
H(10)0.2466310.4496010.4384940.058
H(11)0.0483710.4258130.4999490.057
H(12)0.061580.4110430.6855950.045
H(13)0.2687160.4169240.8102250.037
H(15)0.6875670.298850.7018570.052
H(16)0.6815030.1295370.6863180.071
H(17)0.532590.0407830.759110.059
H(18)0.3854150.1188880.8490170.046
H(19)0.3901740.2845740.8655950.04
H(20A)0.8157490.3522970.5568010.157
H(20B)0.9164110.2732840.5263620.101
H(20C)0.8592760.2635030.6323520.099
H(22)0.7918970.1076920.5261090.065
H(23)0.5949530.0317220.4360660.087
H(24)0.4041110.1202740.3518810.093
H(25)0.4114380.2867550.3635710.101
H(26)0.6117430.3651310.4563090.071
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.02490 (7)0.02908 (8)0.03398 (8)0.00783 (5)0.01445 (5)0.00052 (5)
P(1)0.01548 (6)0.01513 (6)0.01523 (6)0.00151 (3)0.00434 (3)0.00090 (3)
C(1)0.01538 (7)0.01233 (6)0.01463 (7)0.00143 (5)0.00042 (4)0.00159 (5)
C(2)0.01549 (7)0.01247 (6)0.01409 (6)0.00083 (5)0.00087 (4)0.00133 (4)
C(3)0.01656 (7)0.01185 (7)0.01411 (7)0.00095 (5)0.00024 (5)0.00099 (5)
C(4)0.02262 (8)0.01308 (7)0.01591 (8)0.00120 (6)0.00027 (5)0.00043 (6)
C(5)0.02516 (9)0.01418 (7)0.01910 (9)0.00345 (7)0.00178 (7)0.00093 (6)
C(6)0.02239 (8)0.01655 (8)0.02078 (9)0.00618 (6)0.00252 (6)0.00120 (6)
C(7)0.01802 (7)0.01648 (7)0.01837 (8)0.00477 (6)0.00082 (5)0.00243 (6)
C(8)0.01962 (7)0.01460 (7)0.01287 (6)0.00073 (4)0.00218 (5)0.00016 (4)
C(9)0.03299 (10)0.02401 (8)0.01358 (7)0.00270 (6)0.00400 (6)0.00216 (5)
C(10)0.04198 (12)0.02950 (10)0.01519 (7)0.00109 (8)0.00409 (7)0.00269 (6)
C(11)0.03097 (10)0.02410 (9)0.02401 (9)0.00252 (7)0.00977 (7)0.00227 (6)
C(12)0.01903 (7)0.02139 (8)0.02694 (9)0.00135 (6)0.00291 (6)0.00454 (6)
C(13)0.01694 (7)0.01872 (7)0.01733 (7)0.00016 (5)0.00143 (5)0.00189 (5)
C(14)0.01793 (7)0.01509 (7)0.01547 (6)0.00190 (5)0.00442 (5)0.00175 (4)
C(15)0.03614 (10)0.02212 (9)0.02598 (9)0.01044 (7)0.01704 (7)0.00171 (6)
C(16)0.05858 (16)0.02227 (9)0.02984 (10)0.01757 (9)0.02058 (10)0.00122 (7)
C(17)0.04946 (13)0.01522 (8)0.02414 (9)0.00792 (7)0.00353 (8)0.00150 (6)
C(18)0.02729 (9)0.01407 (7)0.02548 (8)0.00040 (5)0.00140 (6)0.00110 (5)
C(19)0.01872 (7)0.01423 (7)0.02203 (7)0.00049 (5)0.00399 (5)0.00045 (5)
C(20)0.03226 (16)0.05893 (19)0.04003 (14)0.00746 (14)0.01369 (13)0.01386 (13)
C(21)0.02687 (11)0.03904 (15)0.02447 (10)0.00120 (12)0.01025 (9)0.00128 (9)
C(22)0.03320 (14)0.03927 (16)0.03407 (12)0.00455 (11)0.01211 (10)0.00344 (10)
C(23)0.04444 (18)0.04890 (17)0.04509 (15)0.00949 (13)0.02012 (14)0.01215 (12)
C(24)0.03322 (14)0.0795 (3)0.04303 (16)0.01409 (17)0.00886 (12)0.01332 (16)
C(25)0.03193 (13)0.0755 (3)0.04349 (16)0.00723 (16)0.00003 (11)0.00585 (16)
C(26)0.03645 (15)0.04452 (17)0.03715 (13)0.00626 (13)0.00812 (11)0.00808 (11)
H(4)0.0483780.0286930.026990.0054020.0118260.003421
H(5)0.0536980.0280670.0326420.0094810.0029840.009982
H(6)0.0415930.0345920.0407550.018740.0016240.001705
H(7)0.040060.0385660.0295520.0136210.0072510.003526
H(9)0.0496970.0632090.031530.0088880.0181850.008122
H(10)0.079440.0684570.0203720.0027480.000140.006347
H(11)0.0429720.0693330.0444290.0025420.0201890.002648
H(12)0.026530.0537060.053510.0002150.0058330.008781
H(13)0.0300450.0559960.0246170.0023680.0078890.00042
H(15)0.0605880.0467170.0624210.011960.0427940.008517
H(16)0.1098250.0491190.0723020.0366950.0584960.005225
H(17)0.0959990.0228060.0550680.0103390.0141830.003105
H(18)0.0458540.0296490.0629890.007940.0111970.007649
H(19)0.037220.0324430.0567180.0011980.0265530.000035
H(20A)0.0711690.0863080.2665530.0055060.0532090.057711
H(20B)0.0696110.1693170.0564520.0289020.0019870.009653
H(20C)0.0469060.171190.0835030.0327560.027220.045318
H(22)0.0548480.0612220.0765460.0210290.0122910.006472
H(23)0.1002970.0630980.1043090.0201580.0393520.033691
H(24)0.0488970.1408370.0857520.0324910.0084940.036897
H(25)0.0506820.148120.0919450.0307910.0101240.023684
H(26)0.0808940.0467880.0837630.0088660.0161660.013464
Geometric parameters (Å, º) top
S(1)—P(1)1.9503 (2)C(14)—C(15)1.3899 (2)
P(1)—C(2)1.8284 (2)C(14)—C(19)1.3981 (2)
P(1)—C(8)1.8224 (2)C(15)—C(16)1.3933 (5)
P(1)—C(14)1.8189 (2)C(15)—H(15)1.0920 (2)
C(1)—C(2)1.4160 (2)C(16)—C(17)1.3864 (7)
C(1)—C(3)i1.4392 (3)C(16)—H(16)1.0796 (5)
C(1)—C(7)i1.4344 (3)C(17)—C(18)1.3907 (6)
C(2)—C(3)1.4154 (2)C(17)—H(17)1.0948 (5)
C(3)—C(4)1.4341 (3)C(18)—C(19)1.3880 (4)
C(4)—C(5)1.3654 (8)C(18)—H(18)1.0904 (5)
C(4)—H(4)1.0867 (2)C(19)—H(19)1.0871 (2)
C(5)—C(6)1.4216 (11)C(20)—C(21)1.4826 (18)
C(5)—H(5)1.0879 (7)C(20)—H(20A)0.9860 (7)
C(6)—C(7)1.3657 (8)C(20)—H(20B)1.0830 (7)
C(6)—H(6)1.0862 (7)C(20)—H(20C)1.0490 (7)
C(7)—H(7)1.0874 (2)C(21)—C(22)1.3924 (17)
C(8)—C(9)1.3954 (4)C(21)—C(26)1.3985 (15)
C(8)—C(13)1.3984 (2)C(22)—C(23)1.3900 (16)
C(9)—C(10)1.3949 (6)C(22)—H(22)1.0825 (11)
C(9)—H(9)1.0931 (4)C(23)—C(24)1.3870 (14)
C(10)—C(11)1.3877 (7)C(23)—H(23)1.0800 (11)
C(10)—H(10)1.0886 (5)C(24)—C(25)1.3822 (15)
C(11)—C(12)1.3923 (6)C(24)—H(24)1.0970 (11)
C(11)—H(11)1.0872 (5)C(25)—C(26)1.3871 (16)
C(12)—C(13)1.3898 (4)C(25)—H(25)1.0870 (10)
C(12)—H(12)1.0817 (5)C(26)—H(26)1.0850 (12)
C(13)—H(13)1.0831 (2)
S(1)—P(1)—C(2)113.627 (8)C(12)—C(13)—H(13)118.79 (3)
S(1)—P(1)—C(8)114.135 (8)P(1)—C(14)—C(15)118.075 (15)
S(1)—P(1)—C(14)113.674 (8)P(1)—C(14)—C(19)121.498 (13)
C(2)—P(1)—C(8)106.665 (8)C(15)—C(14)—C(19)119.982 (18)
C(2)—P(1)—C(14)109.597 (9)C(14)—C(15)—C(16)119.86 (3)
C(8)—P(1)—C(14)97.872 (8)C(14)—C(15)—H(15)118.721 (18)
C(2)—C(1)—C(3)i119.316 (16)C(16)—C(15)—H(15)121.41 (3)
C(2)—C(1)—C(7)i122.942 (18)C(15)—C(16)—C(17)120.18 (4)
C(3)i—C(1)—C(7)i117.678 (17)C(15)—C(16)—H(16)120.66 (5)
P(1)—C(2)—C(1)121.615 (13)C(17)—C(16)—H(16)119.15 (4)
P(1)—C(2)—C(3)118.218 (13)C(16)—C(17)—C(18)119.99 (4)
C(1)—C(2)—C(3)120.123 (16)C(16)—C(17)—H(17)119.34 (4)
C(1)i—C(3)—C(2)120.015 (17)C(18)—C(17)—H(17)120.68 (4)
C(1)i—C(3)—C(4)117.790 (17)C(17)—C(18)—C(19)120.23 (4)
C(2)—C(3)—C(4)122.140 (18)C(17)—C(18)—H(18)119.90 (4)
C(3)—C(4)—C(5)121.34 (4)C(19)—C(18)—H(18)119.87 (4)
C(3)—C(4)—H(4)118.386 (19)C(14)—C(19)—C(18)119.77 (3)
C(5)—C(4)—H(4)120.20 (4)C(14)—C(19)—H(19)121.068 (16)
C(4)—C(5)—C(6)120.24 (6)C(18)—C(19)—H(19)119.15 (3)
C(4)—C(5)—H(5)119.36 (8)C(21)—C(20)—H(20A)107.76 (9)
C(6)—C(5)—H(5)120.40 (8)C(21)—C(20)—H(20B)113.02 (8)
C(5)—C(6)—C(7)119.66 (6)C(21)—C(20)—H(20C)111.39 (8)
C(5)—C(6)—H(6)119.95 (8)H(20A)—C(20)—H(20B)111.26 (9)
C(7)—C(6)—H(6)120.39 (8)H(20A)—C(20)—H(20C)108.98 (8)
C(1)i—C(7)—C(6)121.65 (4)H(20B)—C(20)—H(20C)104.40 (9)
C(1)i—C(7)—H(7)118.26 (2)C(20)—C(21)—C(22)120.77 (9)
C(6)—C(7)—H(7)120.04 (4)C(20)—C(21)—C(26)120.78 (10)
P(1)—C(8)—C(9)117.81 (2)C(22)—C(21)—C(26)118.43 (14)
P(1)—C(8)—C(13)121.694 (13)C(21)—C(22)—C(23)121.13 (11)
C(9)—C(8)—C(13)119.95 (2)C(21)—C(22)—H(22)119.44 (11)
C(8)—C(9)—C(10)119.81 (4)C(23)—C(22)—H(22)119.40 (11)
C(8)—C(9)—H(9)119.52 (3)C(22)—C(23)—C(24)119.82 (7)
C(10)—C(9)—H(9)120.67 (4)C(22)—C(23)—H(23)119.22 (9)
C(9)—C(10)—C(11)120.10 (4)C(24)—C(23)—H(23)120.88 (7)
C(9)—C(10)—H(10)119.34 (5)C(23)—C(24)—C(25)119.56 (6)
C(11)—C(10)—H(10)120.56 (4)C(23)—C(24)—H(24)118.86 (6)
C(10)—C(11)—C(12)120.18 (4)C(25)—C(24)—H(24)121.55 (6)
C(10)—C(11)—H(11)120.34 (4)C(24)—C(25)—C(26)120.82 (7)
C(12)—C(11)—H(11)119.48 (4)C(24)—C(25)—H(25)118.07 (8)
C(11)—C(12)—C(13)120.11 (4)C(26)—C(25)—H(25)121.08 (11)
C(11)—C(12)—H(12)120.10 (4)C(21)—C(26)—C(25)120.24 (12)
C(13)—C(12)—H(12)119.79 (4)C(21)—C(26)—H(26)119.04 (12)
C(8)—C(13)—C(12)119.86 (3)C(25)—C(26)—H(26)120.72 (11)
C(8)—C(13)—H(13)121.341 (15)
Symmetry code: (i) x+1, y+1, z+2.
(SPAnPS_SHADE) top
Crystal data top
C38H28P2S2·2(C7H8)F(000) = 836
Mr = 794.93Dx = 1.272 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.7687 ÅCell parameters from 9597 reflections
b = 14.7934 Åθ = 2.2–30.4°
c = 13.4133 ŵ = 0.24 mm1
β = 103.813°T = 100 K
V = 2075.02 Å3Block, yellow
Z = 20.25 × 0.2 × 0.2 mm
Data collection top
Bruker Smart APEX II Ultra
diffractometer
17007 reflections with I > 2σ(I)
Radiation source: BRUKER Rotating AnodeRint = 0.032
Absorption correction: multi-scan
SADABS-2016/2
θmax = 52.9°, θmin = 2.1°
Tmin = 0.708, Tmax = 0.750h = 2424
194731 measured reflectionsk = 2733
24426 independent reflectionsl = 2929
Refinement top
Refinement on F2682 parameters
Least-squares matrix: full0 restraints
R[F2 > 2σ(F2)] = 0.027 w2 = 1/[s2(Fo2)]
wR(F2) = 0.02(Δ/σ)max = 0.081
S = 1.39Δρmax = 0.23 e Å3
22130 reflectionsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S(1)0.672684 (9)0.479358 (6)0.729756 (6)0.028
P(1)0.535282 (6)0.424664 (4)0.781066 (5)0.015
C(1)0.577692 (10)0.422224 (8)0.998268 (9)0.015
C(2)0.523279 (9)0.468621 (7)0.905823 (9)0.014
C(3)0.453334 (10)0.549308 (8)0.907964 (9)0.015
C(4)0.415944 (12)0.607085 (8)0.820068 (10)0.018
C(5)0.33989 (4)0.68065 (3)0.82097 (4)0.021
C(6)0.28997 (4)0.69888 (2)0.90778 (4)0.021
C(7)0.332087 (11)0.650065 (8)0.995691 (11)0.018
C(8)0.377282 (11)0.436448 (6)0.694940 (8)0.016
C(9)0.37000 (3)0.445659 (15)0.590224 (19)0.024
C(10)0.25123 (3)0.442702 (17)0.52024 (2)0.031
C(11)0.14094 (3)0.430263 (16)0.55455 (2)0.029
C(12)0.14775 (3)0.421517 (15)0.65892 (2)0.024
C(13)0.265568 (11)0.424715 (7)0.729349 (8)0.018
C(14)0.541338 (10)0.301819 (8)0.785479 (8)0.016
C(15)0.622968 (14)0.258118 (9)0.735108 (10)0.026
C(16)0.61929 (3)0.164236 (19)0.72630 (2)0.035
C(17)0.53500 (3)0.11455 (2)0.767414 (18)0.03
C(18)0.45324 (3)0.158074 (17)0.817753 (19)0.024
C(19)0.456009 (11)0.251551 (7)0.827111 (9)0.018
C(20)0.83378 (7)0.28711 (4)0.55666 (4)0.043
C(21)0.71585 (8)0.24162 (5)0.49717 (4)0.029
C(22)0.70986 (6)0.14786 (5)0.48911 (3)0.035
C(23)0.59826 (5)0.10464 (5)0.43644 (3)0.044
C(24)0.49204 (6)0.15550 (4)0.39095 (3)0.052
C(25)0.49718 (5)0.24803 (6)0.39806 (3)0.052
C(26)0.60802 (7)0.29192 (5)0.45059 (4)0.039
H(4)0.4537520.5931190.7538040.035
H(5)0.3174790.7244520.7544550.042
H(6)0.2193440.7515960.9041490.041
H(7)0.2950760.6635961.0624530.032
H(9)0.4571490.4541810.5644360.039
H(10)0.2469460.4496510.4391640.046
H(11)0.0490710.4253870.5001840.047
H(12)0.0617790.4110080.6858340.04
H(13)0.2693650.4172370.8102840.031
H(15)0.687040.2987070.7025460.038
H(16)0.6820250.1298970.6865240.045
H(17)0.5321080.0417670.7590120.047
H(18)0.3861140.1194640.8491370.042
H(19)0.3908570.2847690.8654940.033
H(20A)0.815950.359420.5600480.058
H(20B)0.9155250.2735940.5242070.067
H(20C)0.8599830.2597890.6343140.057
H(22)0.7922480.1081190.5264220.056
H(23)0.5955310.0315130.4364270.055
H(24)0.4050710.1214310.3519010.051
H(25)0.4133510.2876460.3638470.048
H(26)0.6121840.364870.456580.048
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S(1)0.02495 (5)0.02913 (5)0.03403 (5)0.00786 (3)0.01445 (3)0.00048 (3)
P(1)0.01552 (4)0.01516 (4)0.01527 (4)0.00152 (2)0.00436 (2)0.00091 (2)
C(1)0.01535 (4)0.01232 (4)0.01461 (5)0.00145 (3)0.00044 (3)0.00159 (3)
C(2)0.01543 (4)0.01245 (4)0.01409 (4)0.00083 (3)0.00086 (3)0.00132 (3)
C(3)0.01652 (5)0.01180 (4)0.01413 (5)0.00095 (3)0.00021 (3)0.00100 (3)
C(4)0.02265 (5)0.01314 (4)0.01578 (5)0.00122 (4)0.00036 (3)0.00036 (4)
C(5)0.02520 (6)0.01412 (5)0.01907 (6)0.00349 (4)0.00184 (4)0.00108 (4)
C(6)0.02232 (5)0.01649 (5)0.02086 (6)0.00633 (4)0.00251 (4)0.00128 (4)
C(7)0.01800 (5)0.01650 (5)0.01828 (5)0.00471 (4)0.00074 (3)0.00247 (4)
C(8)0.01960 (5)0.01456 (4)0.01287 (4)0.00073 (3)0.00214 (3)0.00015 (3)
C(9)0.03294 (6)0.02405 (5)0.01360 (5)0.00265 (4)0.00413 (4)0.00218 (3)
C(10)0.04190 (8)0.02952 (6)0.01512 (5)0.00110 (5)0.00410 (4)0.00272 (4)
C(11)0.03083 (6)0.02415 (6)0.02397 (6)0.00251 (4)0.00978 (4)0.00228 (4)
C(12)0.01899 (5)0.02137 (5)0.02688 (6)0.00136 (4)0.00290 (4)0.00453 (4)
C(13)0.01698 (5)0.01868 (5)0.01727 (4)0.00017 (3)0.00147 (3)0.00189 (3)
C(14)0.01793 (4)0.01503 (4)0.01547 (4)0.00190 (3)0.00439 (3)0.00177 (3)
C(15)0.03596 (7)0.02215 (5)0.02599 (6)0.01036 (5)0.01702 (5)0.00174 (4)
C(16)0.05885 (10)0.02233 (6)0.03001 (6)0.01775 (6)0.02098 (6)0.00129 (5)
C(17)0.04955 (8)0.01512 (5)0.02413 (6)0.00781 (5)0.00358 (5)0.00146 (4)
C(18)0.02723 (6)0.01402 (4)0.02550 (5)0.00044 (4)0.00136 (4)0.00114 (3)
C(19)0.01865 (5)0.01430 (4)0.02195 (5)0.00045 (3)0.00400 (3)0.00046 (3)
C(20)0.03205 (10)0.05842 (12)0.03990 (9)0.00720 (9)0.01332 (8)0.01345 (8)
C(21)0.02698 (8)0.03898 (10)0.02441 (7)0.00131 (8)0.01030 (6)0.00115 (6)
C(22)0.03336 (9)0.03914 (10)0.03401 (8)0.00485 (7)0.01208 (6)0.00334 (6)
C(23)0.04376 (12)0.04907 (11)0.04478 (10)0.00927 (8)0.01978 (9)0.01181 (8)
C(24)0.03339 (9)0.07908 (19)0.04328 (10)0.01421 (11)0.00911 (8)0.01376 (11)
C(25)0.03204 (9)0.0761 (2)0.04367 (10)0.00771 (10)0.00003 (7)0.00596 (10)
C(26)0.03639 (10)0.04424 (11)0.03727 (9)0.00628 (9)0.00804 (7)0.00799 (7)
H(4)0.045760.0316980.0291520.0036460.0123790.002425
H(5)0.0608650.0290130.0334570.0108270.0034650.009889
H(6)0.0448040.0322770.0419980.000120.0000130.018962
H(7)0.0310350.034420.030340.0052570.0050270.005436
H(9)0.0404410.045790.0313180.0031720.0122870.003652
H(10)0.057270.0536070.0219120.0020020.0014770.004437
H(11)0.0365530.0598950.034470.0086130.0112750.005353
H(12)0.0249870.0526870.0406340.0078710.0032850.002086
H(13)0.0296160.0390660.024130.0009770.0042010.001636
H(15)0.0370840.0392090.0437280.0026760.0187330.002165
H(16)0.048310.0405180.0484270.0097740.0183610.011846
H(17)0.0666560.0215970.0539850.0043940.0175030.005886
H(18)0.0561890.02530.0496010.0017450.0224230.006204
H(19)0.0364470.025920.0391010.0013710.0167810.001335
H(20A)0.0543020.0560450.0667730.0125880.020740.003993
H(20B)0.0493830.0961850.0668650.0283530.0354840.004515
H(20C)0.0511310.0748680.0460320.0054280.0131140.003457
H(22)0.0489690.0612890.0569670.0145980.0112250.014795
H(23)0.063720.0438290.056550.0160860.0124070.007631
H(24)0.0539810.050580.0459890.0162770.0044090.001759
H(25)0.053550.0493080.038540.0033860.0051050.005472
H(26)0.057880.0433230.0445580.0041030.0173050.004654
Geometric parameters (Å, º) top
S(1)—P(1)1.9504 (2)C(14)—C(15)1.3895 (3)
P(1)—C(2)1.8284 (2)C(14)—C(19)1.3979 (3)
P(1)—C(8)1.8224 (2)C(15)—C(16)1.3936 (5)
P(1)—C(14)1.8189 (2)C(15)—H(15)1.0822 (2)
C(1)—C(2)1.4160 (3)C(16)—C(17)1.3811 (7)
C(1)—C(3)i1.4393 (3)C(16)—H(16)1.0823 (5)
C(1)—C(7)i1.4341 (3)C(17)—C(18)1.3891 (7)
C(2)—C(3)1.4154 (3)C(17)—H(17)1.0822 (5)
C(3)—C(4)1.4339 (3)C(18)—C(19)1.3882 (4)
C(4)—C(5)1.3639 (8)C(18)—H(18)1.0822 (5)
C(4)—H(4)1.0822 (2)C(19)—H(19)1.0823 (2)
C(5)—C(6)1.4200 (12)C(20)—C(21)1.490 (2)
C(5)—H(5)1.0823 (8)C(20)—H(20A)1.0897 (8)
C(6)—C(7)1.3646 (9)C(20)—H(20B)1.0897 (7)
C(6)—H(6)1.0823 (8)C(20)—H(20C)1.0897 (7)
C(7)—H(7)1.0822 (2)C(21)—C(22)1.3915 (18)
C(8)—C(9)1.3946 (4)C(21)—C(26)1.3951 (16)
C(8)—C(13)1.3984 (3)C(22)—C(23)1.3952 (17)
C(9)—C(10)1.3949 (6)C(22)—H(22)1.0822 (12)
C(9)—H(9)1.0823 (5)C(23)—C(24)1.3833 (15)
C(10)—C(11)1.3847 (7)C(23)—H(23)1.0822 (11)
C(10)—H(10)1.0822 (5)C(24)—C(25)1.3723 (16)
C(11)—C(12)1.3902 (7)C(24)—H(24)1.0822 (12)
C(11)—H(11)1.0822 (5)C(25)—C(26)1.3932 (18)
C(12)—C(13)1.3900 (4)C(25)—H(25)1.0823 (11)
C(12)—H(12)1.0822 (5)C(26)—H(26)1.0822 (13)
C(13)—H(13)1.0822 (2)
S(1)—P(1)—C(2)113.627 (8)C(12)—C(13)—H(13)119.21 (3)
S(1)—P(1)—C(8)114.127 (9)P(1)—C(14)—C(15)118.096 (16)
S(1)—P(1)—C(14)113.680 (9)P(1)—C(14)—C(19)121.507 (14)
C(2)—P(1)—C(8)106.668 (9)C(15)—C(14)—C(19)119.949 (19)
C(2)—P(1)—C(14)109.595 (9)C(14)—C(15)—C(16)119.76 (3)
C(8)—P(1)—C(14)97.874 (9)C(14)—C(15)—H(15)118.45 (2)
C(2)—C(1)—C(3)i119.311 (17)C(16)—C(15)—H(15)121.78 (3)
C(2)—C(1)—C(7)i122.961 (19)C(15)—C(16)—C(17)120.31 (4)
C(3)i—C(1)—C(7)i117.666 (18)C(15)—C(16)—H(16)120.07 (5)
P(1)—C(2)—C(1)121.612 (14)C(17)—C(16)—H(16)119.62 (4)
P(1)—C(2)—C(3)118.213 (14)C(16)—C(17)—C(18)120.04 (4)
C(1)—C(2)—C(3)120.131 (18)C(16)—C(17)—H(17)119.55 (4)
C(1)i—C(3)—C(2)120.012 (18)C(18)—C(17)—H(17)120.40 (4)
C(1)i—C(3)—C(4)117.768 (18)C(17)—C(18)—C(19)120.22 (4)
C(2)—C(3)—C(4)122.165 (19)C(17)—C(18)—H(18)120.28 (4)
C(3)—C(4)—C(5)121.31 (4)C(19)—C(18)—H(18)119.50 (4)
C(3)—C(4)—H(4)118.34 (2)C(14)—C(19)—C(18)119.72 (3)
C(5)—C(4)—H(4)120.27 (4)C(14)—C(19)—H(19)120.737 (17)
C(4)—C(5)—C(6)120.30 (7)C(18)—C(19)—H(19)119.53 (3)
C(4)—C(5)—H(5)119.12 (8)C(21)—C(20)—H(20A)109.25 (9)
C(6)—C(5)—H(5)120.58 (8)C(21)—C(20)—H(20B)111.71 (8)
C(5)—C(6)—C(7)119.69 (7)C(21)—C(20)—H(20C)109.73 (8)
C(5)—C(6)—H(6)119.96 (8)H(20A)—C(20)—H(20B)111.34 (9)
C(7)—C(6)—H(6)120.35 (8)H(20A)—C(20)—H(20C)109.41 (8)
C(1)i—C(7)—C(6)121.63 (4)H(20B)—C(20)—H(20C)105.32 (9)
C(1)i—C(7)—H(7)118.00 (2)C(20)—C(21)—C(22)120.65 (10)
C(6)—C(7)—H(7)120.33 (4)C(20)—C(21)—C(26)120.73 (11)
P(1)—C(8)—C(9)117.86 (2)C(22)—C(21)—C(26)118.61 (16)
P(1)—C(8)—C(13)121.698 (14)C(21)—C(22)—C(23)120.96 (12)
C(9)—C(8)—C(13)119.91 (3)C(21)—C(22)—H(22)119.20 (12)
C(8)—C(9)—C(10)119.79 (4)C(23)—C(22)—H(22)119.81 (12)
C(8)—C(9)—H(9)119.26 (4)C(22)—C(23)—C(24)119.71 (8)
C(10)—C(9)—H(9)120.95 (4)C(22)—C(23)—H(23)118.57 (10)
C(9)—C(10)—C(11)120.12 (4)C(24)—C(23)—H(23)121.61 (8)
C(9)—C(10)—H(10)119.05 (5)C(23)—C(24)—C(25)119.77 (6)
C(11)—C(10)—H(10)120.82 (4)C(23)—C(24)—H(24)119.28 (7)
C(10)—C(11)—C(12)120.26 (4)C(25)—C(24)—H(24)120.94 (7)
C(10)—C(11)—H(11)120.23 (4)C(24)—C(25)—C(26)121.03 (8)
C(12)—C(11)—H(11)119.49 (4)C(24)—C(25)—H(25)119.67 (9)
C(11)—C(12)—C(13)120.09 (4)C(26)—C(25)—H(25)119.29 (12)
C(11)—C(12)—H(12)120.37 (4)C(21)—C(26)—C(25)119.92 (13)
C(13)—C(12)—H(12)119.53 (4)C(21)—C(26)—H(26)118.91 (12)
C(8)—C(13)—C(12)119.83 (3)C(25)—C(26)—H(26)121.17 (12)
C(8)—C(13)—H(13)120.952 (16)
Symmetry code: (i) x+1, y+1, z+2.
 

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