A new polymorph of the title compound, C
6N
9P
3S
6, has been found. In contrast to the already known polymorph, which crystallizes with
Z ′ = 1 in
P, the title structure crystallizes in
P2
1/
c with
Z′ = 2. The two independent molecules in the asymmetric unit show large differences in the ring structure. The non-planarity of the phosphazene ring indicates weak S
S interactions of the isothiocyanate groups, as well as packing effects.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (N-C) = 0.009 Å
- R factor = 0.055
- wR factor = 0.131
- Data-to-parameter ratio = 13.4
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5727
Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
Tmin and Tmax reported: 0.949 0.999
Tmin and Tmax expected: 0.601 0.716
RR = 1.132
Please check that your absorption correction is appropriate.
ABSTY_02 Alert C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as empirical \y scan
WEIGH_01 Alert C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+7.716
Weighting scheme identified as calc
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 67
C12 -N18 -P6 -N12 -138.60 4.30 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 68
C12 -N18 -P6 -N11 91.50 4.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 69
C12 -N18 -P6 -N17 -24.80 4.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 73
P1 -N4 -C1 -S1 164.90 7.60 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 74
P1 -N5 -C2 -S2 -179.90100.00 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 75
P2 -N7 -C3 -S4 -163.10 8.80 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 76
P2 -N6 -C4 -S3 172.10 5.90 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 77
P3 -N8 -C5 -S5 -177.40100.00 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 78
P3 -N9 -C6 -S6 163.00 10.80 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 79
P4 -N13 -C7 -S7 -167.70 12.10 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 80
P4 -N14 -C8 -S8 -165.30 10.50 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 81
P5 -N15 -C9 -S9 168.30 9.10 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 82
P5 -N16 -C10 -S10 -177.20 6.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 83
P6 -N17 -C11 -S11 170.70 7.40 1.555 1.555 1.555 1.555
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 84
P6 -N18 -C12 -S12 -155.00 21.20 1.555 1.555 1.555 1.555
General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced
by the scaled T values. Since the ratio of scaled T's is
identical to the ratio of reported T values, the scaling does
not imply a change to the absorption corrections used in the
study.
Ratio of Tmax expected/reported 0.717
Tmax scaled 0.716 Tmin scaled 0.680
ABSTY_01 Extra text has been found in the _exptl_absorpt_correction_type
field, which should be only a single keyword. A literature
citation should be included in the _exptl_absorpt_process_details
field.
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
18 Alert Level C = Please check
Data collection: MACH3 Software (Nonius, 1977); cell refinement: MACH3 Software; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: ZORTEP (Zsolnai, 1994); software used to prepare material for publication: SHELXL93.
2, 2, 4, 4, 6, 6-hexaisothiocyanatocyclotriphosphazene
top
Crystal data top
C6N9P3S6 | Dx = 1.740 Mg m−3 |
Mr = 483.42 | Melting point: 41 K |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.977 (2) Å | Cell parameters from 25 reflections |
b = 34.551 (8) Å | θ = 9–16° |
c = 13.691 (3) Å | µ = 1.01 mm−1 |
β = 101.98 (2)° | T = 293 K |
V = 3691.1 (14) Å3 | Plate, colourless |
Z = 8 | 0.53 × 0.43 × 0.33 mm |
F(000) = 1920 | |
Data collection top
Nonius MACH3 diffractometer | 4208 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.014 |
Graphite monochromator | θmax = 24.0°, θmin = 2.7° |
ω scans | h = −8→9 |
Absorption correction: empirical (using intensity measurements) ψ scan | k = 0→39 |
Tmin = 0.949, Tmax = 0.999 | l = −15→0 |
6069 measured reflections | 3 standard reflections every 7200 min |
5810 independent reflections | intensity decay: −0.1% |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.055 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.131 | Calculated w = 1/[σ2(Fo2) + (0.0542P)2 + 7.7164P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.017 |
5810 reflections | Δρmax = 0.41 e Å−3 |
433 parameters | Δρmin = −0.37 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement on F2 for ALL reflections except for 0 with very negative
F2 or flagged by the user for potential systematic errors. Weighted
R-factors wR and all goodnesses of fit S are based on
F2, conventional R-factors R are based on F,
with F set to zero for negative F2. The observed criterion of
F2 > σ(F2) is used only for calculating _R_factor_obs
etc. and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
N1 | 0.1514 (6) | 0.23603 (12) | 0.4697 (3) | 0.0569 (11) | |
N2 | 0.2144 (6) | 0.24102 (13) | 0.2842 (3) | 0.0614 (11) | |
N3 | 0.0938 (6) | 0.30289 (12) | 0.3665 (3) | 0.0575 (11) | |
N4 | 0.2194 (7) | 0.30223 (15) | 0.5588 (4) | 0.0757 (14) | |
N5 | −0.0898 (6) | 0.28362 (14) | 0.4977 (4) | 0.0674 (12) | |
N6 | 0.3971 (6) | 0.19562 (15) | 0.4199 (4) | 0.0784 (14) | |
N7 | 0.0932 (6) | 0.17704 (14) | 0.3487 (4) | 0.0660 (12) | |
N8 | 0.2169 (7) | 0.3090 (2) | 0.2047 (4) | 0.0780 (14) | |
N9 | −0.0693 (7) | 0.2749 (2) | 0.1937 (4) | 0.081 (2) | |
N10 | 0.0186 (6) | 0.50661 (13) | 0.8628 (3) | 0.0620 (12) | |
N11 | 0.1428 (6) | 0.44679 (12) | 0.7739 (3) | 0.0620 (12) | |
N12 | 0.0974 (6) | 0.51576 (13) | 0.6824 (3) | 0.0661 (12) | |
N13 | 0.1427 (7) | 0.5717 (2) | 0.8151 (4) | 0.085 (2) | |
N14 | −0.1572 (7) | 0.5531 (2) | 0.7309 (4) | 0.087 (2) | |
N15 | −0.0715 (7) | 0.4350 (2) | 0.8900 (4) | 0.085 (2) | |
N16 | 0.2256 (6) | 0.4552 (2) | 0.9658 (4) | 0.0722 (13) | |
N17 | 0.0506 (7) | 0.4527 (2) | 0.5789 (4) | 0.0770 (14) | |
N18 | 0.3506 (7) | 0.4713 (2) | 0.6640 (4) | 0.093 (2) | |
P1 | 0.0977 (2) | 0.27986 (4) | 0.46518 (9) | 0.0509 (3) | |
P2 | 0.2111 (2) | 0.21595 (4) | 0.37949 (10) | 0.0520 (3) | |
P3 | 0.1177 (2) | 0.28075 (4) | 0.26943 (10) | 0.0552 (4) | |
P4 | 0.0298 (2) | 0.53363 (4) | 0.77180 (11) | 0.0567 (4) | |
P5 | 0.0779 (2) | 0.46349 (4) | 0.86594 (10) | 0.0555 (4) | |
P6 | 0.1548 (2) | 0.47263 (4) | 0.68153 (10) | 0.0561 (4) | |
S1 | 0.3747 (3) | 0.36036 (6) | 0.6747 (2) | 0.1003 (6) | |
S2 | −0.4177 (2) | 0.30941 (6) | 0.4363 (2) | 0.0943 (6) | |
S3 | 0.7420 (2) | 0.19134 (5) | 0.44597 (14) | 0.0826 (5) | |
S4 | −0.1450 (2) | 0.14462 (5) | 0.19941 (13) | 0.0868 (5) | |
S5 | 0.1765 (3) | 0.36992 (5) | 0.07739 (14) | 0.1016 (7) | |
S6 | −0.4039 (2) | 0.25470 (6) | 0.1803 (2) | 0.0939 (6) | |
S7 | 0.3238 (3) | 0.63677 (6) | 0.8067 (2) | 0.1245 (8) | |
S8 | −0.4211 (4) | 0.58948 (11) | 0.6159 (2) | 0.1787 (15) | |
S9 | −0.3950 (2) | 0.41488 (6) | 0.9019 (2) | 0.0989 (6) | |
S10 | 0.4619 (2) | 0.47616 (6) | 1.13045 (12) | 0.0836 (5) | |
S11 | −0.0580 (3) | 0.39260 (5) | 0.45499 (13) | 0.1025 (7) | |
S12 | 0.6591 (3) | 0.46107 (9) | 0.6204 (2) | 0.1371 (10) | |
C1 | 0.2850 (7) | 0.3280 (2) | 0.6063 (4) | 0.0565 (13) | |
C2 | −0.2314 (8) | 0.2952 (2) | 0.4684 (4) | 0.0596 (14) | |
C3 | −0.0103 (7) | 0.16346 (14) | 0.2815 (4) | 0.0543 (13) | |
C4 | 0.5461 (7) | 0.19491 (14) | 0.4289 (4) | 0.0528 (12) | |
C5 | 0.1940 (7) | 0.3356 (2) | 0.1495 (4) | 0.0635 (14) | |
C6 | −0.2134 (8) | 0.2657 (2) | 0.1902 (4) | 0.0653 (15) | |
C7 | 0.2200 (8) | 0.6000 (2) | 0.8091 (4) | 0.068 (2) | |
C8 | −0.2694 (8) | 0.5687 (2) | 0.6789 (5) | 0.073 (2) | |
C9 | −0.2136 (8) | 0.4273 (2) | 0.8948 (4) | 0.0624 (14) | |
C10 | 0.3269 (7) | 0.46561 (15) | 1.0369 (4) | 0.0544 (13) | |
C11 | 0.0069 (7) | 0.4258 (2) | 0.5269 (4) | 0.0600 (14) | |
C12 | 0.4810 (8) | 0.4667 (2) | 0.6442 (4) | 0.0655 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
N1 | 0.074 (3) | 0.053 (2) | 0.043 (2) | 0.007 (2) | 0.011 (2) | 0.005 (2) |
N2 | 0.065 (3) | 0.061 (3) | 0.061 (3) | 0.004 (2) | 0.020 (2) | −0.006 (2) |
N3 | 0.071 (3) | 0.048 (2) | 0.052 (2) | 0.005 (2) | 0.010 (2) | 0.002 (2) |
N4 | 0.088 (4) | 0.076 (3) | 0.058 (3) | −0.008 (3) | 0.002 (3) | −0.015 (3) |
N5 | 0.067 (3) | 0.069 (3) | 0.070 (3) | 0.005 (3) | 0.024 (3) | 0.001 (2) |
N6 | 0.050 (3) | 0.081 (3) | 0.100 (4) | 0.006 (3) | 0.005 (3) | 0.004 (3) |
N7 | 0.065 (3) | 0.066 (3) | 0.067 (3) | −0.007 (2) | 0.012 (2) | −0.006 (2) |
N8 | 0.086 (4) | 0.083 (4) | 0.070 (3) | 0.000 (3) | 0.029 (3) | 0.023 (3) |
N9 | 0.064 (3) | 0.114 (4) | 0.057 (3) | −0.007 (3) | −0.003 (2) | 0.003 (3) |
N10 | 0.071 (3) | 0.068 (3) | 0.050 (2) | 0.011 (2) | 0.021 (2) | −0.001 (2) |
N11 | 0.071 (3) | 0.053 (3) | 0.060 (3) | 0.011 (2) | 0.008 (2) | −0.003 (2) |
N12 | 0.082 (3) | 0.064 (3) | 0.056 (3) | 0.005 (2) | 0.023 (2) | 0.003 (2) |
N13 | 0.095 (4) | 0.064 (3) | 0.091 (4) | −0.008 (3) | 0.006 (3) | −0.008 (3) |
N14 | 0.070 (3) | 0.091 (4) | 0.098 (4) | 0.023 (3) | 0.010 (3) | 0.020 (3) |
N15 | 0.070 (4) | 0.092 (4) | 0.089 (4) | −0.021 (3) | 0.011 (3) | 0.012 (3) |
N16 | 0.067 (3) | 0.087 (4) | 0.057 (3) | −0.005 (3) | 0.000 (3) | 0.008 (3) |
N17 | 0.078 (3) | 0.087 (4) | 0.060 (3) | 0.003 (3) | 0.002 (3) | −0.018 (3) |
N18 | 0.060 (3) | 0.123 (5) | 0.102 (4) | 0.002 (3) | 0.033 (3) | −0.022 (4) |
P1 | 0.0557 (8) | 0.0531 (8) | 0.0428 (7) | −0.0018 (6) | 0.0078 (6) | −0.0034 (6) |
P2 | 0.0476 (7) | 0.0532 (8) | 0.0541 (8) | 0.0025 (6) | 0.0082 (6) | −0.0020 (6) |
P3 | 0.0589 (8) | 0.0641 (9) | 0.0421 (7) | −0.0024 (7) | 0.0095 (6) | 0.0041 (6) |
P4 | 0.0571 (8) | 0.0544 (8) | 0.0580 (8) | 0.0064 (6) | 0.0107 (6) | −0.0005 (7) |
P5 | 0.0521 (8) | 0.0600 (8) | 0.0525 (8) | 0.0001 (6) | 0.0067 (6) | 0.0048 (7) |
P6 | 0.0500 (8) | 0.0653 (9) | 0.0534 (8) | 0.0013 (7) | 0.0115 (6) | −0.0098 (7) |
S1 | 0.0968 (13) | 0.0943 (13) | 0.1002 (14) | −0.0277 (11) | −0.0020 (11) | −0.0299 (11) |
S2 | 0.0675 (11) | 0.1077 (14) | 0.1088 (14) | 0.0134 (10) | 0.0211 (10) | 0.0125 (11) |
S3 | 0.0524 (9) | 0.0946 (12) | 0.1024 (13) | 0.0009 (8) | 0.0194 (8) | −0.0101 (10) |
S4 | 0.0915 (12) | 0.0924 (12) | 0.0707 (10) | −0.0234 (10) | 0.0036 (9) | −0.0130 (9) |
S5 | 0.157 (2) | 0.0677 (11) | 0.0814 (12) | −0.0067 (11) | 0.0274 (12) | 0.0176 (9) |
S6 | 0.0787 (12) | 0.1026 (14) | 0.0990 (13) | −0.0207 (10) | 0.0150 (10) | −0.0077 (11) |
S7 | 0.152 (2) | 0.0808 (13) | 0.143 (2) | −0.0388 (14) | 0.036 (2) | −0.0134 (13) |
S8 | 0.145 (2) | 0.236 (4) | 0.132 (2) | 0.108 (2) | −0.023 (2) | 0.025 (2) |
S9 | 0.0760 (12) | 0.0956 (13) | 0.134 (2) | −0.0094 (10) | 0.0421 (11) | −0.0049 (12) |
S10 | 0.0726 (10) | 0.1087 (13) | 0.0637 (10) | −0.0096 (9) | 0.0008 (8) | −0.0066 (9) |
S11 | 0.165 (2) | 0.0694 (11) | 0.0626 (10) | −0.0269 (12) | −0.0011 (11) | −0.0016 (8) |
S12 | 0.0641 (12) | 0.193 (3) | 0.164 (2) | −0.0058 (14) | 0.0461 (13) | −0.056 (2) |
C1 | 0.051 (3) | 0.070 (3) | 0.047 (3) | 0.003 (3) | 0.008 (2) | −0.001 (3) |
C2 | 0.075 (4) | 0.053 (3) | 0.057 (3) | −0.007 (3) | 0.027 (3) | −0.001 (3) |
C3 | 0.061 (3) | 0.046 (3) | 0.062 (3) | 0.002 (2) | 0.026 (3) | 0.004 (3) |
C4 | 0.061 (3) | 0.045 (3) | 0.052 (3) | −0.001 (2) | 0.010 (2) | −0.002 (2) |
C5 | 0.073 (4) | 0.065 (4) | 0.055 (3) | −0.004 (3) | 0.019 (3) | −0.008 (3) |
C6 | 0.075 (4) | 0.070 (4) | 0.047 (3) | 0.001 (3) | 0.001 (3) | −0.003 (3) |
C7 | 0.084 (4) | 0.056 (4) | 0.060 (4) | 0.012 (3) | 0.009 (3) | −0.007 (3) |
C8 | 0.078 (4) | 0.077 (4) | 0.063 (4) | 0.018 (3) | 0.010 (3) | −0.003 (3) |
C9 | 0.073 (4) | 0.052 (3) | 0.060 (3) | 0.000 (3) | 0.010 (3) | −0.002 (3) |
C10 | 0.057 (3) | 0.055 (3) | 0.055 (3) | 0.004 (2) | 0.020 (3) | 0.011 (3) |
C11 | 0.060 (3) | 0.071 (4) | 0.049 (3) | 0.003 (3) | 0.010 (3) | 0.005 (3) |
C12 | 0.064 (4) | 0.064 (4) | 0.066 (4) | −0.003 (3) | 0.008 (3) | −0.017 (3) |
Geometric parameters (Å, º) top
N1—P2 | 1.574 (4) | N13—C7 | 1.167 (7) |
N1—P1 | 1.572 (4) | N13—P4 | 1.635 (6) |
N2—P2 | 1.571 (5) | N14—C8 | 1.155 (7) |
N2—P3 | 1.567 (5) | N14—P4 | 1.626 (5) |
N3—P1 | 1.563 (4) | N15—C9 | 1.179 (7) |
N3—P3 | 1.578 (4) | N15—P5 | 1.632 (5) |
N4—C1 | 1.161 (7) | N16—C10 | 1.184 (7) |
N4—P1 | 1.633 (5) | N16—P5 | 1.634 (5) |
N5—C2 | 1.187 (7) | N17—C11 | 1.178 (7) |
N5—P1 | 1.652 (5) | N17—P6 | 1.630 (5) |
N6—C4 | 1.170 (6) | N18—C12 | 1.139 (7) |
N6—P2 | 1.631 (5) | N18—P6 | 1.629 (5) |
N7—C3 | 1.197 (7) | S1—C1 | 1.537 (6) |
N7—P2 | 1.644 (5) | S2—C2 | 1.539 (7) |
N8—C5 | 1.179 (7) | S3—C4 | 1.536 (6) |
N8—P3 | 1.630 (5) | S4—C3 | 1.530 (6) |
N9—C6 | 1.184 (7) | S5—C5 | 1.531 (6) |
N9—P3 | 1.643 (5) | S6—C6 | 1.545 (7) |
N10—P5 | 1.561 (5) | S7—C7 | 1.521 (7) |
N10—P4 | 1.575 (5) | S8—C8 | 1.514 (7) |
N11—P6 | 1.567 (5) | S9—C9 | 1.532 (7) |
N11—P5 | 1.569 (5) | S10—C10 | 1.536 (6) |
N12—P6 | 1.560 (5) | S11—C11 | 1.529 (6) |
N12—P4 | 1.564 (5) | S12—C12 | 1.535 (6) |
| | | |
P2—N1—P1 | 121.2 (3) | N2—P3—N9 | 109.3 (3) |
P2—N2—P3 | 119.8 (3) | N3—P3—N9 | 109.8 (3) |
P1—N3—P3 | 119.8 (3) | N8—P3—N9 | 102.2 (3) |
C1—N4—P1 | 158.2 (5) | N12—P4—N10 | 118.1 (2) |
C2—N5—P1 | 141.9 (5) | N12—P4—N14 | 109.6 (3) |
C4—N6—P2 | 151.3 (5) | N10—P4—N14 | 108.6 (3) |
C3—N7—P2 | 141.6 (5) | N12—P4—N13 | 110.4 (3) |
C5—N8—P3 | 141.9 (5) | N10—P4—N13 | 107.9 (3) |
C6—N9—P3 | 143.6 (5) | N14—P4—N13 | 100.9 (3) |
P5—N10—P4 | 121.4 (3) | N10—P5—N11 | 118.5 (2) |
P6—N11—P5 | 121.6 (3) | N10—P5—N16 | 110.6 (3) |
P6—N12—P4 | 122.2 (3) | N11—P5—N16 | 107.9 (3) |
C7—N13—P4 | 155.2 (6) | N10—P5—N15 | 110.6 (3) |
C8—N14—P4 | 160.6 (6) | N11—P5—N15 | 108.5 (3) |
C9—N15—P5 | 153.9 (6) | N16—P5—N15 | 98.9 (3) |
C10—N16—P5 | 152.2 (5) | N12—P6—N11 | 118.1 (2) |
C11—N17—P6 | 152.7 (5) | N12—P6—N18 | 108.6 (3) |
C12—N18—P6 | 171.7 (6) | N11—P6—N18 | 108.9 (3) |
N3—P1—N1 | 118.7 (2) | N12—P6—N17 | 108.2 (3) |
N3—P1—N4 | 109.8 (3) | N11—P6—N17 | 110.4 (3) |
N1—P1—N4 | 108.2 (3) | N18—P6—N17 | 101.2 (3) |
N3—P1—N5 | 109.7 (2) | N4—C1—S1 | 176.5 (5) |
N1—P1—N5 | 108.7 (2) | N5—C2—S2 | 176.6 (5) |
N4—P1—N5 | 100.1 (3) | N7—C3—S4 | 177.1 (5) |
N2—P2—N1 | 117.9 (2) | N6—C4—S3 | 175.6 (5) |
N2—P2—N6 | 110.4 (3) | N8—C5—S5 | 176.3 (6) |
N1—P2—N6 | 109.0 (3) | N9—C6—S6 | 177.0 (5) |
N2—P2—N7 | 110.2 (2) | N13—C7—S7 | 177.3 (6) |
N1—P2—N7 | 108.2 (2) | N14—C8—S8 | 176.7 (6) |
N6—P2—N7 | 99.6 (3) | N15—C9—S9 | 176.8 (6) |
N2—P3—N3 | 117.3 (2) | N16—C10—S10 | 176.0 (5) |
N2—P3—N8 | 108.3 (3) | N17—C11—S11 | 176.2 (5) |
N3—P3—N8 | 108.9 (3) | N18—C12—S12 | 178.3 (6) |
| | | |
P3—N3—P1—N1 | 8.7 (4) | C8—N14—P4—N12 | −32.2 (19) |
P3—N3—P1—N4 | 133.8 (3) | C8—N14—P4—N10 | −162.5 (18) |
P3—N3—P1—N5 | −117.1 (3) | C8—N14—P4—N13 | 84.2 (18) |
P2—N1—P1—N3 | 3.6 (4) | C7—N13—P4—N12 | 37.1 (14) |
P2—N1—P1—N4 | −122.4 (3) | C7—N13—P4—N10 | 167.5 (13) |
P2—N1—P1—N5 | 129.8 (3) | C7—N13—P4—N14 | −78.7 (14) |
C1—N4—P1—N3 | 32.6 (15) | P4—N10—P5—N11 | −2.4 (5) |
C1—N4—P1—N1 | 163.6 (14) | P4—N10—P5—N16 | 122.9 (3) |
C1—N4—P1—N5 | −82.8 (14) | P4—N10—P5—N15 | −128.6 (4) |
C2—N5—P1—N3 | 8.2 (8) | P6—N11—P5—N10 | 2.0 (5) |
C2—N5—P1—N1 | −123.1 (7) | P6—N11—P5—N16 | −124.6 (3) |
C2—N5—P1—N4 | 123.7 (8) | P6—N11—P5—N15 | 129.2 (3) |
P3—N2—P2—N1 | −15.4 (4) | C10—N16—P5—N10 | −11.9 (11) |
P3—N2—P2—N6 | −141.5 (3) | C10—N16—P5—N11 | 119.3 (10) |
P3—N2—P2—N7 | 109.5 (3) | C10—N16—P5—N15 | −127.9 (10) |
P1—N1—P2—N2 | −0.3 (4) | C9—N15—P5—N10 | 19.3 (13) |
P1—N1—P2—N6 | 126.5 (3) | C9—N15—P5—N11 | −112.3 (12) |
P1—N1—P2—N7 | −126.1 (3) | C9—N15—P5—N16 | 135.3 (12) |
C4—N6—P2—N2 | 27.3 (12) | P4—N12—P6—N11 | 0.2 (5) |
C4—N6—P2—N1 | −103.7 (11) | P4—N12—P6—N18 | −124.4 (4) |
C4—N6—P2—N7 | 143.1 (11) | P4—N12—P6—N17 | 126.5 (4) |
C3—N7—P2—N2 | −14.2 (8) | P5—N11—P6—N12 | −0.9 (5) |
C3—N7—P2—N1 | 116.0 (7) | P5—N11—P6—N18 | 123.5 (4) |
C3—N7—P2—N6 | −130.2 (7) | P5—N11—P6—N17 | −126.2 (3) |
P2—N2—P3—N3 | 27.3 (4) | C12—N18—P6—N12 | −139 (4) |
P2—N2—P3—N8 | 150.9 (3) | C12—N18—P6—N11 | 92 (4) |
P2—N2—P3—N9 | −98.5 (4) | C12—N18—P6—N17 | −25 (4) |
P1—N3—P3—N2 | −23.8 (4) | C11—N17—P6—N12 | −170.2 (11) |
P1—N3—P3—N8 | −147.1 (3) | C11—N17—P6—N11 | −39.5 (12) |
P1—N3—P3—N9 | 101.8 (4) | C11—N17—P6—N18 | 75.7 (12) |
C5—N8—P3—N2 | 153.7 (8) | P1—N4—C1—S1 | 165 (8) |
C5—N8—P3—N3 | −77.7 (9) | P1—N5—C2—S2 | −180.100 |
C5—N8—P3—N9 | 38.4 (9) | P2—N7—C3—S4 | −163 (9) |
C6—N9—P3—N2 | 85.1 (9) | P2—N6—C4—S3 | 172 (6) |
C6—N9—P3—N3 | −44.9 (10) | P3—N8—C5—S5 | −177.100 |
C6—N9—P3—N8 | −160.4 (9) | P3—N9—C6—S6 | 163 (11) |
P6—N12—P4—N10 | −0.6 (5) | P4—N13—C7—S7 | −168 (12) |
P6—N12—P4—N14 | −125.5 (4) | P4—N14—C8—S8 | −165 (11) |
P6—N12—P4—N13 | 124.2 (4) | P5—N15—C9—S9 | 168 (9) |
P5—N10—P4—N12 | 1.7 (5) | P5—N16—C10—S10 | −177 (6) |
P5—N10—P4—N14 | 127.2 (4) | P6—N17—C11—S11 | 171 (7) |
P5—N10—P4—N13 | −124.3 (4) | P6—N18—C12—S12 | −155.21 |