Tris{trans-4-[p-(N,N-diethyl­amino)styryl]-N-methyl­pyridinium} dodecatungstophosphate

Tan, X.-J.; Sun, S.-X.; Liu, S.-L.; Ma, J.-P.; Xing, D.-X.

doi:10.1107/S1600536805002928

Tris{trans-4-[p-(N,N-diethylamino)styryl]-N-methylpyridinium} dodecatungstophosphate

X.-J. Tan, S.-X. Sun, S.-L. Liu, J.-P. Ma and D.-X. Xing

In the title compound, (C₁₈H₂₃N₂)₃[PW₁₂O₄₀], three trans-4-[p-(N,N-diethylamino)styryl]-N-methylpyridinium cations lie around one dodecatungstophosphate anion and they form an infinite three-dimensional assembly via electrostatic forces. The three similar cations are distorted to different extents because of different packing environments, e.g. the dihedral angles between the benzene rings and the pyridine rings are 3.4 (1)-29.0 (3)°. The Keggin structure polyanion is also severely distorted.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002928/ob6472sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002928/ob6472Isup2.hkl Contains datablock I

CCDC reference: 269833

checkCIF report

Key indicators

Single-crystal X-ray study
T = 288 K
Mean (C-C) = 0.046 Å
R factor = 0.078
wR factor = 0.214
Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level A
ABSTM02_ALERT_3_A  Crystal and compound unsuitable for non-numerical
               corrections. Product of mu and tmid > 3.0
             Value of mu given =    15.526 tmid =     0.270

Author Response: A regularly shaped crystal cannot be obtained, and the faces cannot be indexed adequately. So multi-scan absorption corrections is used.

PLAT065_ALERT_3_A Crystal Requires Numerical Correction mu*tmid ..       4.19

Author Response: same as above


Alert level B
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         46

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.480
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.48
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.26
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         18
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.21 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.10 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O20
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O26
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O27
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O29
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O31
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O40
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         W5
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        W11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N1B
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C11C
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H16E   ..  H18F    ..       1.83 Ang.
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H16D   ..  H18A    ..       2.10 Ang.
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H16G   ..  H18A    ..       2.12 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O30    ..  C14A    ..       2.96 Ang.
PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure        !

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.02
           From the CIF: _reflns_number_total              16779
           Count of symmetry unique reflns         9759
           Completeness (_total/calc)            171.93%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      7020
           Fraction of Friedel pairs measured     0.719
           Are heavy atom types Z>Si present        yes

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  24 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXL97.

Tris{trans-4-[p-(N,N-diethylamino)styryl]-N-methylpyridinium} dodecatungstophosphate top

Crystal data top

(C₁₈H₂₃N₂)₃[PW₁₂O₄₀]	F(000) = 6632
M_r = 3679.32	D_x = 2.744 Mg m⁻³
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 380 reflections
a = 32.394 (4) Å	θ = 7.5–27.0°
b = 21.167 (3) Å	µ = 15.53 mm⁻¹
c = 13.0130 (15) Å	T = 288 K
β = 93.467 (2)°	Block, dark red
V = 8907 (2) Å³	0.48 × 0.27 × 0.12 mm
Z = 4

Data collection top

Bruker SMART CCD area-detector diffractometer	16779 independent reflections
Radiation source: fine-focus sealed tube	12364 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.041
φ and ω scans	θ_max = 27.0°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −41→36
T_min = 0.010, T_max = 0.158	k = −26→21
26688 measured reflections	l = −16→16

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.078	H-atom parameters constrained
wR(F²) = 0.214	w = 1/[σ²(F_o²) + (0.1095P)² + 138.0939P] where P = (F_o² + 2F_c²)/3
S = 1.07	(Δ/σ)_max = 0.001
16777 reflections	Δρ_max = 3.79 e Å⁻³
923 parameters	Δρ_min = −1.67 e Å⁻³
583 restraints	Absolute structure: Flack (1983), 7126 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.48 (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 of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) 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	U_iso*/U_eq
C1A	0.2782 (10)	0.756 (2)	1.002 (2)	0.099 (9)
H1A	0.2498	0.7617	0.9909	0.119*
C2A	0.3019 (9)	0.758 (2)	0.922 (2)	0.088 (9)
H2A	0.2895	0.7607	0.8563	0.106*
C3A	0.3424 (9)	0.756 (2)	0.934 (2)	0.102 (14)
C4A	0.3611 (8)	0.7429 (17)	1.038 (2)	0.073 (9)
H4A	0.3894	0.7371	1.0504	0.088*
C5A	0.3348 (9)	0.7404 (13)	1.112 (2)	0.067 (6)
H5A	0.3460	0.7340	1.1787	0.080*
N1A	0.2947 (8)	0.7462 (16)	1.1003 (19)	0.082 (8)
C6A	0.3688 (10)	0.763 (3)	0.854 (2)	0.111 (18)
H6A	0.3544	0.7761	0.7932	0.133*
C7A	0.4073 (11)	0.757 (2)	0.841 (3)	0.108 (12)
H7A	0.4212	0.7469	0.9032	0.129*
C8A	0.4360 (7)	0.7618 (15)	0.7626 (18)	0.105 (12)
C9A	0.4197 (6)	0.7683 (17)	0.662 (2)	0.121 (14)
H9A	0.3912	0.7701	0.6483	0.145*
C10A	0.4460 (8)	0.7721 (16)	0.5815 (16)	0.112 (13)
H10A	0.4351	0.7764	0.5141	0.134*
C11A	0.4886 (8)	0.7694 (16)	0.6018 (18)	0.107 (13)
C12A	0.5049 (6)	0.7629 (15)	0.703 (2)	0.103 (10)
H12A	0.5334	0.7611	0.7161	0.124*
C13A	0.4786 (8)	0.7591 (13)	0.7829 (16)	0.090 (10)
H13A	0.4895	0.7548	0.8503	0.107*
C14A	0.270 (2)	0.741 (2)	1.194 (4)	0.128 (17)
H14A	0.2409	0.7436	1.1741	0.192*
H14B	0.2774	0.7743	1.2414	0.192*
H14C	0.2755	0.7008	1.2272	0.192*
N2A	0.5182 (8)	0.7897 (18)	0.530 (2)	0.102 (8)
C15A	0.5623 (9)	0.7748 (18)	0.545 (4)	0.095 (11)
H15A	0.5734	0.7943	0.6084	0.114*
H15B	0.5770	0.7920	0.4886	0.114*
C16A	0.5690 (13)	0.7027 (18)	0.551 (4)	0.112 (14)
H16A	0.5978	0.6935	0.5456	0.168*
H16B	0.5531	0.6826	0.4956	0.168*
H16C	0.5603	0.6873	0.6156	0.168*
C17A	0.5048 (15)	0.8006 (19)	0.420 (3)	0.108 (11)
H17A	0.5282	0.8186	0.3872	0.129*
H17B	0.4835	0.8330	0.4187	0.129*
C18A	0.4878 (19)	0.746 (2)	0.349 (3)	0.134 (15)
H18A	0.4709	0.7633	0.2930	0.201*
H18B	0.4715	0.7180	0.3884	0.201*
H18C	0.5105	0.7232	0.3231	0.201*
C1B	0.6170 (8)	0.9381 (11)	0.538 (2)	0.062 (5)
H1B	0.5982	0.9362	0.4813	0.075*
C2B	0.6570 (9)	0.9291 (12)	0.527 (2)	0.078 (8)
H2B	0.6654	0.9151	0.4638	0.094*
C3B	0.6849 (8)	0.9393 (13)	0.602 (2)	0.068 (4)
C4B	0.6718 (9)	0.9654 (14)	0.699 (2)	0.068 (4)
H4B	0.6905	0.9781	0.7525	0.081*
C5B	0.6312 (8)	0.9694 (13)	0.705 (2)	0.068 (4)
H5B	0.6215	0.9872	0.7644	0.081*
N1B	0.6035 (7)	0.9503 (9)	0.6343 (17)	0.059 (5)
C6B	0.7277 (9)	0.9359 (14)	0.577 (3)	0.077 (8)
H6B	0.7326	0.9303	0.5075	0.092*
C7B	0.7601 (7)	0.9397 (15)	0.640 (3)	0.087 (10)
H7B	0.7538	0.9513	0.7064	0.105*
C8B	0.8041 (5)	0.9299 (14)	0.630 (2)	0.104 (12)
C9B	0.8215 (6)	0.9401 (13)	0.5362 (18)	0.087 (9)
H9B	0.8045	0.9473	0.4771	0.105*
C10B	0.8642 (6)	0.9396 (14)	0.5309 (14)	0.091 (9)
H10B	0.8758	0.9465	0.4682	0.109*
C11B	0.8895 (5)	0.9289 (16)	0.6192 (15)	0.114 (16)
C12B	0.8722 (6)	0.9187 (16)	0.7129 (14)	0.106 (12)
H12B	0.8891	0.9115	0.7719	0.127*
C13B	0.8294 (6)	0.9192 (15)	0.7182 (17)	0.106 (11)
H13B	0.8178	0.9123	0.7808	0.127*
C14B	0.5589 (8)	0.954 (2)	0.645 (3)	0.102 (11)
H14D	0.5446	0.9385	0.5831	0.153*
H14E	0.5510	0.9967	0.6569	0.153*
H14F	0.5517	0.9281	0.7022	0.153*
N2B	0.9331 (7)	0.922 (2)	0.606 (3)	0.1449 (9)
C15B	0.9591 (6)	0.904 (2)	0.699 (3)	0.1406 (9)
H15C	0.9514	0.9215	0.7635	0.169*
H15D	0.9888	0.9031	0.6918	0.169*
C16B	0.9359 (11)	0.8459 (16)	0.662 (3)	0.1454 (13)
H16D	0.9480	0.8092	0.6950	0.218*
H16E	0.9372	0.8421	0.5889	0.218*
H16F	0.9075	0.8494	0.6789	0.218*
C17B	0.9517 (9)	0.945 (3)	0.513 (3)	0.16 (2)
H17C	0.9367	0.9816	0.4854	0.188*
H17D	0.9804	0.9569	0.5283	0.188*
C18B	0.9488 (12)	0.893 (2)	0.441 (3)	0.16 (2)
H18D	0.9611	0.9053	0.3787	0.241*
H18E	0.9203	0.8827	0.4262	0.241*
H18F	0.9632	0.8573	0.4706	0.241*
C1C	0.6280 (8)	0.5331 (14)	0.438 (2)	0.084 (8)
H1C	0.6162	0.5189	0.3756	0.101*
C2C	0.6685 (9)	0.5418 (12)	0.448 (2)	0.092 (5)
H2C	0.6844	0.5354	0.3919	0.111*
C3C	0.6862 (8)	0.5593 (13)	0.537 (3)	0.092 (5)
C4C	0.6611 (9)	0.5697 (15)	0.626 (2)	0.092 (5)
H4C	0.6720	0.5841	0.6895	0.111*
C5C	0.6212 (8)	0.5563 (14)	0.607 (2)	0.084 (7)
H5C	0.6049	0.5556	0.6637	0.101*
N1C	0.6026 (8)	0.5440 (12)	0.517 (2)	0.080 (6)
C6C	0.7289 (8)	0.5646 (16)	0.560 (3)	0.092 (5)
H6C	0.7347	0.5653	0.6310	0.111*
C7C	0.7620 (8)	0.5687 (16)	0.513 (3)	0.092 (5)
H7C	0.7559	0.5624	0.4435	0.111*
C8C	0.8050 (5)	0.5795 (15)	0.530 (3)	0.120 (14)
C9C	0.8287 (7)	0.5748 (17)	0.445 (2)	0.121 (14)
H9C	0.8158	0.5707	0.3798	0.146*
C10C	0.8716 (6)	0.5763 (17)	0.4580 (17)	0.125 (14)
H10C	0.8874	0.5732	0.4010	0.150*
C11C	0.8908 (5)	0.5825 (16)	0.5560 (18)	0.111 (11)
C12C	0.8671 (7)	0.5871 (17)	0.6412 (18)	0.140 (14)
H12C	0.8799	0.5912	0.7067	0.167*
C13C	0.8242 (7)	0.5856 (16)	0.628 (2)	0.139 (17)
H13C	0.8083	0.5887	0.6855	0.167*
N2C	0.9351 (8)	0.591 (2)	0.569 (2)	0.134 (11)
C14C	0.5572 (9)	0.5311 (18)	0.502 (3)	0.092 (11)
H14G	0.5502	0.5217	0.4310	0.138*
H14H	0.5420	0.5675	0.5222	0.138*
H14I	0.5502	0.4956	0.5437	0.138*
C15C	0.9580 (9)	0.569 (2)	0.663 (3)	0.1656 (19)
H15E	0.9417	0.5472	0.7122	0.199*
H15F	0.9843	0.5487	0.6535	0.199*
C16C	0.9593 (12)	0.638 (2)	0.673 (4)	0.1902 (17)
H16G	0.9826	0.6502	0.7181	0.285*
H16H	0.9343	0.6529	0.7012	0.285*
H16I	0.9619	0.6569	0.6066	0.285*
C17C	0.9610 (8)	0.589 (3)	0.481 (3)	0.165 (18)
H17E	0.9863	0.6123	0.4962	0.198*
H17F	0.9465	0.6067	0.4209	0.198*
C18C	0.9713 (11)	0.519 (3)	0.462 (4)	0.21 (2)
H18G	0.9907	0.5160	0.4088	0.313*
H18H	0.9465	0.4965	0.4400	0.313*
H18I	0.9832	0.5001	0.5239	0.313*
P1	0.6591 (3)	0.7552 (3)	1.0743 (8)	0.02866 (7)
W1	0.66249 (6)	0.72271 (8)	1.34172 (12)	0.0560 (4)
W2	0.60474 (6)	0.62124 (7)	1.17329 (13)	0.0557 (4)
W3	0.71395 (5)	0.61998 (8)	1.17933 (13)	0.0557 (4)
W4	0.59981 (5)	0.64956 (7)	0.89903 (11)	0.0507 (4)
W5	0.65405 (5)	0.77893 (8)	0.80115 (12)	0.0522 (4)
W6	0.70901 (5)	0.64769 (7)	0.90654 (12)	0.0532 (4)
W7	0.60134 (6)	0.88319 (7)	0.96760 (13)	0.0589 (5)
W8	0.60539 (6)	0.85515 (7)	1.23398 (12)	0.0543 (4)
W9	0.54765 (5)	0.75359 (7)	1.06742 (12)	0.0509 (4)
W10	0.71619 (5)	0.85501 (8)	1.23905 (11)	0.0510 (4)
W11	0.71224 (5)	0.88282 (7)	0.97280 (12)	0.0521 (4)
W12	0.76749 (5)	0.75205 (8)	1.07759 (13)	0.0546 (4)
O1	0.6592 (6)	0.6964 (8)	1.1553 (14)	0.052 (5)
O2	0.6557 (6)	0.7172 (10)	0.9627 (12)	0.054 (5)
O3	0.6181 (5)	0.7900 (8)	1.0836 (14)	0.052 (4)
O4	0.6973 (5)	0.7913 (11)	1.0819 (13)	0.055 (5)
O5	0.6651 (11)	0.7165 (14)	1.472 (2)	0.073 (8)
O6	0.5753 (9)	0.5589 (10)	1.2130 (18)	0.061 (7)
O7	0.7399 (9)	0.5597 (13)	1.229 (2)	0.067 (7)
O8	0.5770 (10)	0.6020 (14)	0.816 (2)	0.079 (7)
O9	0.6523 (9)	0.7994 (14)	0.6752 (18)	0.066 (7)
O10	0.7364 (7)	0.6030 (11)	0.8246 (19)	0.056 (6)
O11	0.5760 (11)	0.9493 (13)	0.920 (3)	0.097 (11)
O12	0.5853 (10)	0.9079 (12)	1.311 (2)	0.076 (8)
O13	0.4917 (7)	0.7478 (14)	1.058 (2)	0.074 (8)
O14	0.7471 (8)	0.9047 (12)	1.318 (2)	0.066 (7)
O15	0.7305 (10)	0.9433 (15)	0.920 (3)	0.089 (9)
O16	0.8148 (10)	0.7441 (14)	1.073 (2)	0.075 (8)
O17	0.7045 (8)	0.7922 (11)	1.3470 (15)	0.0567 (4)
O18	0.7026 (7)	0.6690 (11)	1.2862 (15)	0.0539 (3)
O19	0.6232 (6)	0.7832 (9)	1.3146 (15)	0.047 (5)
O20	0.6229 (9)	0.6692 (15)	1.287 (2)	0.080 (7)
O21	0.6606 (6)	0.5954 (10)	1.1605 (17)	0.056 (5)
O22	0.5660 (7)	0.6813 (12)	1.1528 (17)	0.059 (6)
O23	0.6064 (6)	0.6090 (9)	1.0284 (15)	0.039 (4)
O24	0.7492 (6)	0.6857 (10)	1.1644 (15)	0.049 (5)
O25	0.7057 (9)	0.6105 (11)	1.0328 (18)	0.069 (7)
O26	0.6561 (8)	0.6132 (12)	0.8713 (19)	0.070 (6)
O27	0.5657 (8)	0.7089 (12)	0.950 (2)	0.068 (7)
O28	0.6143 (6)	0.7132 (10)	0.8390 (19)	0.061 (6)
O29	0.6987 (8)	0.8379 (14)	0.839 (2)	0.076 (7)
O30	0.6972 (8)	0.7072 (12)	0.7915 (19)	0.068 (7)
O31	0.6166 (10)	0.8401 (14)	0.828 (2)	0.081 (7)
O32	0.7453 (7)	0.7108 (11)	0.9647 (13)	0.053 (5)
O33	0.5963 (7)	0.9046 (11)	1.1078 (17)	0.052 (5)
O34	0.5503 (7)	0.8289 (10)	0.9878 (17)	0.059 (6)
O35	0.6605 (8)	0.9235 (12)	0.9544 (19)	0.067 (6)
O36	0.5544 (7)	0.8087 (11)	1.1848 (17)	0.059 (6)
O37	0.6616 (6)	0.8793 (10)	1.2325 (17)	0.054 (5)
O38	0.7613 (7)	0.8040 (11)	1.1907 (16)	0.051 (5)
O39	0.7245 (7)	0.9022 (14)	1.1168 (15)	0.066 (7)
O40	0.7603 (9)	0.8234 (14)	0.994 (2)	0.073 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1A	0.086 (13)	0.11 (2)	0.096 (13)	0.016 (16)	0.001 (9)	0.000 (16)
C2A	0.079 (12)	0.12 (2)	0.059 (10)	−0.013 (15)	−0.028 (9)	−0.005 (14)
C3A	0.079 (11)	0.16 (4)	0.066 (13)	−0.01 (2)	−0.010 (10)	−0.03 (2)
C4A	0.032 (11)	0.09 (2)	0.098 (17)	−0.026 (14)	−0.011 (9)	0.025 (18)
C5A	0.081 (13)	0.037 (15)	0.081 (14)	0.001 (14)	0.002 (11)	0.010 (15)
N1A	0.076 (13)	0.10 (2)	0.078 (11)	0.020 (17)	0.033 (11)	−0.004 (17)
C6A	0.087 (16)	0.18 (5)	0.06 (2)	0.06 (3)	−0.003 (15)	0.00 (3)
C7A	0.080 (14)	0.10 (3)	0.14 (2)	0.01 (3)	0.014 (17)	0.00 (3)
C8A	0.073 (10)	0.13 (3)	0.110 (14)	−0.01 (2)	−0.001 (9)	−0.07 (2)
C9A	0.055 (14)	0.17 (4)	0.135 (19)	−0.04 (2)	−0.010 (11)	0.02 (3)
C10A	0.077 (16)	0.14 (3)	0.117 (15)	0.06 (2)	0.000 (11)	−0.02 (3)
C11A	0.071 (14)	0.14 (4)	0.111 (15)	0.02 (2)	0.005 (14)	0.02 (3)
C12A	0.077 (11)	0.13 (2)	0.103 (15)	−0.001 (16)	−0.001 (9)	−0.019 (17)
C13A	0.072 (10)	0.08 (2)	0.118 (16)	−0.016 (17)	−0.003 (10)	0.06 (2)
C14A	0.18 (4)	0.09 (3)	0.12 (2)	0.00 (3)	0.10 (3)	−0.01 (3)
N2A	0.063 (13)	0.12 (2)	0.121 (14)	−0.003 (15)	−0.014 (13)	0.038 (16)
C15A	0.057 (14)	0.112 (19)	0.12 (3)	−0.009 (18)	0.00 (2)	−0.01 (2)
C16A	0.06 (2)	0.12 (2)	0.15 (3)	0.002 (17)	0.01 (2)	0.03 (3)
C17A	0.11 (2)	0.114 (19)	0.098 (14)	0.008 (16)	0.010 (15)	0.008 (13)
C18A	0.12 (2)	0.14 (2)	0.139 (19)	−0.007 (17)	0.011 (17)	−0.020 (17)
C1B	0.099 (10)	0.023 (12)	0.064 (11)	−0.018 (13)	−0.006 (10)	−0.012 (12)
C2B	0.104 (12)	0.087 (18)	0.044 (10)	−0.002 (15)	0.007 (9)	−0.006 (12)
C3B	0.097 (9)	0.046 (10)	0.058 (9)	0.020 (9)	−0.013 (9)	0.008 (8)
C4B	0.097 (9)	0.046 (10)	0.058 (9)	0.020 (9)	−0.013 (9)	0.008 (8)
C5B	0.097 (9)	0.046 (10)	0.058 (9)	0.020 (9)	−0.013 (9)	0.008 (8)
N1B	0.087 (9)	0.023 (9)	0.066 (10)	−0.004 (9)	−0.001 (8)	−0.008 (9)
C6B	0.105 (12)	0.035 (15)	0.09 (2)	0.028 (17)	0.009 (13)	−0.009 (16)
C7B	0.090 (10)	0.027 (15)	0.15 (3)	−0.002 (15)	0.011 (12)	−0.03 (2)
C8B	0.093 (12)	0.10 (3)	0.12 (2)	0.02 (2)	0.008 (11)	0.02 (3)
C9B	0.095 (13)	0.06 (2)	0.104 (18)	0.026 (19)	−0.004 (13)	0.02 (2)
C10B	0.093 (13)	0.094 (18)	0.084 (13)	−0.002 (15)	−0.005 (11)	0.006 (15)
C11B	0.091 (11)	0.18 (5)	0.072 (17)	−0.01 (3)	−0.006 (11)	−0.02 (3)
C12B	0.099 (14)	0.12 (3)	0.096 (16)	0.02 (2)	0.002 (15)	0.03 (2)
C13B	0.101 (14)	0.13 (3)	0.085 (16)	0.00 (2)	0.012 (12)	−0.01 (2)
C14B	0.089 (9)	0.10 (2)	0.121 (19)	−0.033 (15)	0.017 (11)	−0.009 (16)
N2B	0.080	0.173	0.177	0.01 (2)	−0.03 (2)	0.04 (3)
C15B	0.080	0.173	0.177	−0.02 (3)	0.08 (2)	0.01 (4)
C16B	0.080	0.173	0.177	0.00 (3)	−0.04 (3)	0.02 (5)
C17B	0.11 (3)	0.18 (3)	0.18 (3)	−0.01 (2)	0.01 (2)	−0.01 (2)
C18B	0.21 (7)	0.10 (4)	0.16 (3)	−0.02 (4)	−0.04 (4)	0.05 (3)
C1C	0.093 (12)	0.06 (2)	0.095 (16)	0.019 (17)	−0.001 (11)	0.032 (17)
C2C	0.098 (10)	0.044 (9)	0.133 (16)	0.014 (8)	−0.011 (9)	0.035 (10)
C3C	0.098 (10)	0.044 (9)	0.133 (16)	0.014 (8)	−0.011 (9)	0.035 (10)
C4C	0.098 (10)	0.044 (9)	0.133 (16)	0.014 (8)	−0.011 (9)	0.035 (10)
C5C	0.092 (11)	0.06 (2)	0.098 (14)	0.051 (15)	−0.018 (11)	0.011 (16)
N1C	0.110 (11)	0.038 (12)	0.091 (12)	−0.004 (12)	−0.001 (9)	0.008 (12)
C6C	0.098 (10)	0.044 (9)	0.133 (16)	0.014 (8)	−0.011 (9)	0.035 (10)
C7C	0.098 (10)	0.044 (9)	0.133 (16)	0.014 (8)	−0.011 (9)	0.035 (10)
C8C	0.07 (2)	0.08 (3)	0.20 (3)	0.03 (2)	0.025 (15)	0.06 (3)
C9C	0.12 (2)	0.11 (3)	0.13 (2)	0.00 (3)	−0.005 (17)	0.05 (3)
C10C	0.107 (19)	0.15 (4)	0.121 (16)	0.00 (3)	0.031 (17)	−0.01 (3)
C11C	0.113 (13)	0.10 (2)	0.124 (17)	−0.016 (16)	0.011 (12)	0.011 (17)
C12C	0.15 (2)	0.15 (2)	0.119 (16)	−0.003 (18)	0.012 (14)	−0.010 (18)
C13C	0.15 (2)	0.12 (4)	0.16 (3)	0.08 (3)	0.06 (2)	0.02 (3)
N2C	0.113 (13)	0.15 (2)	0.140 (19)	−0.008 (16)	−0.001 (15)	0.039 (16)
C14C	0.089 (12)	0.08 (2)	0.11 (3)	0.045 (17)	−0.006 (13)	0.00 (2)
C15C	0.154	0.168	0.169	−0.02 (5)	−0.04 (5)	−0.05 (5)
C16C	0.173	0.198	0.209	−0.06 (5)	0.09 (4)	0.06 (5)
C17C	0.16 (3)	0.18 (2)	0.15 (2)	0.002 (19)	0.019 (17)	0.001 (19)
C18C	0.21 (3)	0.20 (2)	0.21 (3)	0.014 (19)	0.022 (19)	−0.018 (19)
P1	0.030	0.028	0.028	−0.003 (2)	−0.0007 (17)	−0.008 (2)
W1	0.0619 (11)	0.0698 (10)	0.0361 (8)	0.0001 (8)	0.0019 (7)	−0.0013 (8)
W2	0.0685 (11)	0.0424 (8)	0.0562 (10)	−0.0080 (7)	0.0030 (8)	0.0006 (7)
W3	0.0591 (10)	0.0517 (9)	0.0549 (10)	0.0100 (7)	−0.0078 (8)	0.0025 (7)
W4	0.0652 (10)	0.0411 (7)	0.0443 (9)	−0.0050 (6)	−0.0095 (7)	−0.0047 (6)
W5	0.0541 (10)	0.0631 (9)	0.0389 (8)	0.0052 (8)	−0.0025 (7)	0.0020 (7)
W6	0.0648 (11)	0.0501 (9)	0.0450 (9)	0.0027 (7)	0.0058 (8)	−0.0060 (7)
W7	0.0785 (12)	0.0402 (8)	0.0559 (10)	0.0078 (7)	−0.0140 (9)	0.0004 (7)
W8	0.0680 (11)	0.0486 (9)	0.0467 (9)	0.0052 (7)	0.0068 (8)	−0.0072 (7)
W9	0.0514 (9)	0.0543 (8)	0.0465 (9)	−0.0009 (7)	−0.0021 (7)	0.0025 (7)
W10	0.0495 (9)	0.0579 (9)	0.0454 (9)	−0.0055 (6)	0.0000 (7)	−0.0077 (7)
W11	0.0494 (9)	0.0527 (9)	0.0544 (10)	−0.0075 (6)	0.0044 (7)	0.0011 (7)
W12	0.0415 (9)	0.0688 (9)	0.0529 (10)	−0.0046 (7)	−0.0014 (7)	−0.0003 (7)
O1	0.077 (13)	0.030 (9)	0.049 (10)	−0.004 (8)	−0.007 (9)	−0.004 (8)
O2	0.056 (11)	0.079 (14)	0.025 (8)	−0.007 (10)	−0.002 (7)	−0.020 (8)
O3	0.037 (10)	0.058 (11)	0.061 (11)	0.013 (8)	−0.002 (8)	−0.002 (8)
O4	0.027 (9)	0.092 (15)	0.045 (10)	0.002 (9)	0.001 (7)	−0.021 (10)
O5	0.075 (11)	0.076 (11)	0.068 (11)	−0.008 (8)	−0.004 (8)	0.004 (8)
O6	0.098 (16)	0.031 (9)	0.057 (12)	−0.018 (10)	0.034 (12)	−0.001 (9)
O7	0.072 (10)	0.064 (10)	0.065 (10)	−0.009 (8)	0.009 (8)	−0.011 (8)
O8	0.085 (11)	0.074 (10)	0.076 (10)	−0.016 (8)	−0.012 (8)	−0.013 (8)
O9	0.072 (16)	0.092 (18)	0.032 (10)	−0.023 (14)	−0.005 (10)	−0.002 (11)
O10	0.053 (9)	0.048 (8)	0.068 (9)	0.012 (7)	0.011 (7)	−0.024 (7)
O11	0.12 (2)	0.052 (14)	0.11 (2)	0.022 (14)	−0.063 (19)	0.008 (15)
O12	0.093 (15)	0.062 (13)	0.071 (13)	−0.029 (11)	−0.012 (11)	0.009 (11)
O13	0.035 (7)	0.101 (15)	0.082 (14)	−0.010 (10)	−0.028 (10)	−0.005 (12)
O14	0.072 (10)	0.063 (10)	0.062 (9)	−0.004 (8)	−0.011 (8)	−0.005 (8)
O15	0.090 (16)	0.070 (14)	0.104 (17)	0.011 (12)	−0.022 (13)	0.010 (13)
O16	0.081 (11)	0.084 (11)	0.063 (10)	−0.001 (8)	0.016 (8)	−0.002 (8)
O17	0.067	0.066	0.037	0.004 (11)	0.009 (9)	0.033 (8)
O18	0.055	0.061	0.047	−0.007 (9)	0.018 (8)	−0.040 (7)
O19	0.041 (9)	0.048 (9)	0.054 (10)	0.010 (6)	0.035 (8)	0.020 (8)
O20	0.075 (10)	0.089 (10)	0.074 (10)	−0.005 (8)	−0.002 (8)	−0.018 (8)
O21	0.038 (7)	0.065 (9)	0.064 (9)	−0.015 (7)	0.003 (7)	−0.029 (7)
O22	0.064 (12)	0.078 (12)	0.038 (9)	0.038 (10)	0.021 (9)	0.014 (9)
O23	0.039 (8)	0.040 (7)	0.035 (5)	0.016 (6)	−0.013 (6)	−0.007 (5)
O24	0.044 (11)	0.054 (12)	0.047 (10)	−0.008 (9)	−0.002 (9)	0.015 (9)
O25	0.11 (2)	0.048 (13)	0.045 (8)	−0.010 (13)	0.008 (13)	0.017 (10)
O26	0.068 (8)	0.078 (10)	0.063 (9)	0.002 (7)	0.006 (7)	−0.005 (8)
O27	0.070 (13)	0.058 (12)	0.075 (13)	0.001 (10)	−0.011 (11)	0.019 (10)
O28	0.026 (9)	0.052 (11)	0.105 (18)	0.010 (8)	0.009 (11)	−0.011 (12)
O29	0.048 (11)	0.097 (14)	0.082 (12)	−0.003 (9)	−0.007 (10)	−0.029 (11)
O30	0.063 (10)	0.074 (10)	0.069 (10)	0.014 (8)	0.012 (8)	0.006 (8)
O31	0.078 (10)	0.084 (10)	0.082 (10)	0.013 (7)	0.016 (8)	−0.007 (8)
O32	0.061 (11)	0.072 (12)	0.025 (8)	−0.025 (9)	−0.009 (8)	−0.008 (8)
O33	0.068 (9)	0.054 (9)	0.031 (6)	−0.009 (7)	−0.016 (7)	−0.001 (7)
O34	0.072 (10)	0.046 (8)	0.056 (9)	0.003 (7)	−0.006 (8)	−0.016 (7)
O35	0.059 (9)	0.075 (10)	0.067 (10)	0.004 (8)	0.000 (8)	0.002 (8)
O36	0.068 (9)	0.059 (9)	0.051 (8)	0.003 (7)	0.010 (7)	−0.011 (7)
O37	0.039 (9)	0.060 (11)	0.065 (11)	0.005 (8)	0.015 (9)	0.003 (9)
O38	0.063 (9)	0.053 (9)	0.037 (8)	0.010 (7)	0.015 (7)	−0.001 (7)
O39	0.043 (13)	0.13 (2)	0.028 (9)	−0.014 (12)	0.007 (9)	0.009 (11)
O40	0.071 (8)	0.073 (9)	0.075 (11)	0.013 (6)	−0.002 (8)	0.002 (8)

Geometric parameters (Å, º) top

C1A—C2A	1.33 (2)	C8C—C9C	1.3900
C1A—N1A	1.37 (3)	C8C—C13C	1.3900
C1A—H1A	0.9300	C9C—C10C	1.3900
C2A—C3A	1.31 (3)	C9C—H9C	0.9300
C2A—H2A	0.9300	C10C—C11C	1.3900
C3A—C6A	1.40 (3)	C10C—H10C	0.9300
C3A—C4A	1.47 (3)	C11C—C12C	1.3900
C4A—C5A	1.33 (3)	C11C—N2C	1.446 (18)
C4A—H4A	0.9300	C12C—C13C	1.3900
C5A—N1A	1.30 (3)	C12C—H12C	0.9300
C5A—H5A	0.9300	C13C—H13C	0.9300
N1A—C14A	1.51 (3)	N2C—C17C	1.46 (3)
C6A—C7A	1.27 (3)	N2C—C15C	1.47 (3)
C6A—H6A	0.9300	C14C—H14G	0.9600
C7A—C8A	1.43 (3)	C14C—H14H	0.9600
C7A—H7A	0.9300	C14C—H14I	0.9600
C8A—C9A	1.3900	C15C—C16C	1.47 (3)
C8A—C13A	1.3900	C15C—H15E	0.9700
C9A—C10A	1.3900	C15C—H15F	0.9700
C9A—H9A	0.9300	C16C—H16G	0.9600
C10A—C11A	1.3900	C16C—H16H	0.9600
C10A—H10A	0.9300	C16C—H16I	0.9600
C11A—C12A	1.3900	C17C—C18C	1.54 (5)
C11A—N2A	1.45 (2)	C17C—H17E	0.9700
C12A—C13A	1.3900	C17C—H17F	0.9700
C12A—H12A	0.9300	C18C—H18G	0.9600
C13A—H13A	0.9300	C18C—H18H	0.9600
C14A—H14A	0.9600	C18C—H18I	0.9600
C14A—H14B	0.9600	P1—O4	1.45 (2)
C14A—H14C	0.9600	P1—O3	1.530 (19)
N2A—C15A	1.46 (3)	P1—O1	1.63 (2)
N2A—C17A	1.49 (3)	P1—O2	1.657 (18)
C15A—C16A	1.54 (3)	W1—O5	1.70 (3)
C15A—H15A	0.9700	W1—O20	1.82 (3)
C15A—H15B	0.9700	W1—O19	1.825 (18)
C16A—H16A	0.9600	W1—O18	1.901 (19)
C16A—H16B	0.9600	W1—O17	2.00 (3)
C16A—H16C	0.9600	W1—O1	2.484 (18)
C17A—C18A	1.55 (3)	W2—O6	1.73 (2)
C17A—H17A	0.9700	W2—O22	1.79 (2)
C17A—H17B	0.9700	W2—O20	1.86 (3)
C18A—H18A	0.9600	W2—O23	1.908 (19)
C18A—H18B	0.9600	W2—O21	1.91 (2)
C18A—H18C	0.9600	W2—O1	2.397 (19)
C1B—C2B	1.33 (3)	W3—O7	1.64 (3)
C1B—N1B	1.37 (3)	W3—O18	1.791 (16)
C1B—H1B	0.9300	W3—O21	1.81 (2)
C2B—C3B	1.31 (3)	W3—O24	1.818 (19)
C2B—H2B	0.9300	W3—O25	1.92 (2)
C3B—C6B	1.44 (3)	W3—O1	2.41 (2)
C3B—C4B	1.47 (3)	W4—O8	1.62 (3)
C4B—C5B	1.33 (3)	W4—O28	1.64 (2)
C4B—H4B	0.9300	W4—O27	1.83 (3)
C5B—N1B	1.31 (3)	W4—O23	1.889 (19)
C5B—H5B	0.9300	W4—O26	2.03 (3)
N1B—C14B	1.464 (19)	W4—O2	2.415 (19)
C6B—C7B	1.30 (3)	W5—O9	1.69 (2)
C6B—H6B	0.9300	W5—O31	1.82 (3)
C7B—C8B	1.454 (18)	W5—O29	1.95 (3)
C7B—H7B	0.9300	W5—O28	1.98 (2)
C8B—C9B	1.3900	W5—O30	2.07 (2)
C8B—C13B	1.3900	W5—O2	2.473 (19)
C9B—C10B	1.3900	W6—O10	1.713 (19)
C9B—H9B	0.9300	W6—O25	1.83 (2)
C10B—C11B	1.3900	W6—O26	1.89 (3)
C10B—H10B	0.9300	W6—O32	1.906 (18)
C11B—C12B	1.3900	W6—O30	1.98 (3)
C11B—N2B	1.441 (18)	W6—O2	2.42 (2)
C12B—C13B	1.3900	W7—O11	1.72 (3)
C12B—H12B	0.9300	W7—O33	1.90 (2)
C13B—H13B	0.9300	W7—O34	2.05 (2)
C14B—H14D	0.9600	W7—O31	2.11 (3)
C14B—H14E	0.9600	W7—O35	2.11 (3)
C14B—H14F	0.9600	W7—O3	2.524 (16)
N2B—C17B	1.47 (3)	W8—O12	1.66 (3)
N2B—C15B	1.48 (3)	W8—O37	1.89 (2)
C15B—C16B	1.50 (3)	W8—O19	1.919 (18)
C15B—H15C	0.9700	W8—O33	1.95 (2)
C15B—H15D	0.9700	W8—O36	2.00 (2)
C16B—H16D	0.9600	W8—O3	2.449 (19)
C16B—H16E	0.9600	W9—O13	1.81 (2)
C16B—H16F	0.9600	W9—O34	1.91 (2)
C17B—C18B	1.44 (4)	W9—O27	1.92 (3)
C17B—H17C	0.9700	W9—O36	1.92 (2)
C17B—H17D	0.9700	W9—O22	1.96 (2)
C18B—H18D	0.9600	W9—O3	2.405 (19)
C18B—H18E	0.9600	W10—O14	1.74 (3)
C18B—H18F	0.9600	W10—O37	1.84 (2)
C1C—C2C	1.32 (3)	W10—O39	1.91 (2)
C1C—N1C	1.37 (3)	W10—O38	1.95 (2)
C1C—H1C	0.9300	W10—O17	1.987 (18)
C2C—C3C	1.31 (3)	W10—O4	2.495 (18)
C2C—H2C	0.9300	W11—O15	1.59 (3)
C3C—C6C	1.40 (2)	W11—O35	1.89 (2)
C3C—C4C	1.48 (3)	W11—O39	1.94 (2)
C4C—C5C	1.33 (3)	W11—O40	2.01 (3)
C4C—H4C	0.9300	W11—O29	2.01 (3)
C5C—N1C	1.31 (3)	W11—O4	2.47 (2)
C5C—H5C	0.9300	W12—O16	1.55 (3)
N1C—C14C	1.50 (3)	W12—O32	1.819 (17)
C6C—C7C	1.26 (2)	W12—O38	1.86 (2)
C6C—H6C	0.9300	W12—O40	1.86 (3)
C7C—C8C	1.42 (2)	W12—O24	1.918 (18)
C7C—H7C	0.9300	W12—O4	2.425 (17)

C2A—C1A—N1A	121 (3)	O1—P1—O2	101.2 (11)
C2A—C1A—H1A	119.3	O5—W1—O20	109.7 (15)
N1A—C1A—H1A	119.3	O5—W1—O19	103.9 (13)
C3A—C2A—C1A	122 (3)	O20—W1—O19	83.8 (13)
C3A—C2A—H2A	119.0	O5—W1—O18	109.8 (13)
C1A—C2A—H2A	119.0	O20—W1—O18	87.7 (12)
C2A—C3A—C6A	124 (3)	O19—W1—O18	146.2 (9)
C2A—C3A—C4A	118 (2)	O5—W1—O17	91.7 (12)
C6A—C3A—C4A	118 (2)	O20—W1—O17	158.3 (12)
C5A—C4A—C3A	115 (2)	O19—W1—O17	87.5 (9)
C5A—C4A—H4A	122.4	O18—W1—O17	88.5 (10)
C3A—C4A—H4A	122.4	O5—W1—O1	162.6 (11)
N1A—C5A—C4A	126 (2)	O20—W1—O1	59.3 (11)
N1A—C5A—H5A	116.9	O19—W1—O1	88.8 (8)
C4A—C5A—H5A	116.9	O18—W1—O1	59.0 (8)
C5A—N1A—C1A	117 (2)	O17—W1—O1	100.8 (7)
C5A—N1A—C14A	118 (4)	O6—W2—O22	101.1 (13)
C1A—N1A—C14A	125 (4)	O6—W2—O20	109.6 (13)
C7A—C6A—C3A	137 (3)	O22—W2—O20	85.1 (13)
C7A—C6A—H6A	111.5	O6—W2—O23	104.0 (10)
C3A—C6A—H6A	111.5	O22—W2—O23	90.6 (9)
C6A—C7A—C8A	141 (3)	O20—W2—O23	146.4 (12)
C6A—C7A—H7A	109.6	O6—W2—O21	110.6 (12)
C8A—C7A—H7A	109.6	O22—W2—O21	148.0 (11)
C9A—C8A—C13A	120.0	O20—W2—O21	88.2 (11)
C9A—C8A—C7A	117 (2)	O23—W2—O21	77.9 (8)
C13A—C8A—C7A	123 (2)	O6—W2—O1	163.8 (11)
C10A—C9A—C8A	120.0	O22—W2—O1	91.5 (10)
C10A—C9A—H9A	120.0	O20—W2—O1	61.0 (10)
C8A—C9A—H9A	120.0	O23—W2—O1	85.9 (7)
C9A—C10A—C11A	120.0	O21—W2—O1	58.3 (8)
C9A—C10A—H10A	120.0	O7—W3—O18	105.5 (13)
C11A—C10A—H10A	120.0	O7—W3—O21	107.0 (13)
C12A—C11A—C10A	120.0	O18—W3—O21	91.9 (10)
C12A—C11A—N2A	114 (2)	O7—W3—O24	109.1 (12)
C10A—C11A—N2A	124 (2)	O18—W3—O24	78.5 (10)
C13A—C12A—C11A	120.0	O21—W3—O24	143.9 (10)
C13A—C12A—H12A	120.0	O7—W3—O25	110.5 (12)
C11A—C12A—H12A	120.0	O18—W3—O25	144.0 (11)
C12A—C13A—C8A	120.0	O21—W3—O25	76.2 (11)
C12A—C13A—H13A	120.0	O24—W3—O25	91.4 (10)
C8A—C13A—H13A	120.0	O7—W3—O1	158.4 (10)
N1A—C14A—H14A	109.5	O18—W3—O1	61.8 (9)
N1A—C14A—H14B	109.5	O21—W3—O1	59.0 (9)
H14A—C14A—H14B	109.5	O24—W3—O1	86.3 (8)
N1A—C14A—H14C	109.5	O25—W3—O1	83.4 (9)
H14A—C14A—H14C	109.5	O8—W4—O28	109.0 (14)
H14B—C14A—H14C	109.5	O8—W4—O27	114.1 (14)
C11A—N2A—C15A	122 (3)	O28—W4—O27	78.8 (10)
C11A—N2A—C17A	120 (3)	O8—W4—O23	109.4 (13)
C15A—N2A—C17A	113 (3)	O28—W4—O23	141.0 (10)
N2A—C15A—C16A	111 (3)	O27—W4—O23	91.5 (10)
N2A—C15A—H15A	109.5	O8—W4—O26	91.4 (13)
C16A—C15A—H15A	109.5	O28—W4—O26	86.6 (10)
N2A—C15A—H15B	109.5	O27—W4—O26	153.6 (11)
C16A—C15A—H15B	109.5	O23—W4—O26	86.1 (9)
H15A—C15A—H15B	108.1	O8—W4—O2	154.0 (12)
C15A—C16A—H16A	109.5	O28—W4—O2	56.4 (9)
C15A—C16A—H16B	109.5	O27—W4—O2	85.7 (10)
H16A—C16A—H16B	109.5	O23—W4—O2	85.5 (7)
C15A—C16A—H16C	109.5	O26—W4—O2	67.9 (9)
H16A—C16A—H16C	109.5	O9—W5—O31	91.3 (13)
H16B—C16A—H16C	109.5	O9—W5—O29	93.6 (13)
N2A—C17A—C18A	122 (3)	O31—W5—O29	89.3 (13)
N2A—C17A—H17A	106.9	O9—W5—O28	115.9 (11)
C18A—C17A—H17A	106.9	O31—W5—O28	90.0 (11)
N2A—C17A—H17B	106.9	O29—W5—O28	150.6 (12)
C18A—C17A—H17B	106.9	O9—W5—O30	96.4 (12)
H17A—C17A—H17B	106.7	O31—W5—O30	172.2 (11)
C17A—C18A—H18A	109.5	O29—W5—O30	89.6 (12)
C17A—C18A—H18B	109.5	O28—W5—O30	87.2 (9)
H18A—C18A—H18B	109.5	O9—W5—O2	162.9 (11)
C17A—C18A—H18C	109.5	O31—W5—O2	100.9 (9)
H18A—C18A—H18C	109.5	O29—W5—O2	98.4 (11)
H18B—C18A—H18C	109.5	O28—W5—O2	53.0 (8)
C2B—C1B—N1B	120 (2)	O30—W5—O2	71.6 (8)
C2B—C1B—H1B	120.2	O10—W6—O25	112.4 (12)
N1B—C1B—H1B	120.2	O10—W6—O26	97.6 (11)
C3B—C2B—C1B	122 (3)	O25—W6—O26	87.2 (12)
C3B—C2B—H2B	118.9	O10—W6—O32	107.7 (11)
C1B—C2B—H2B	118.9	O25—W6—O32	90.7 (10)
C2B—C3B—C6B	117 (3)	O26—W6—O32	153.4 (10)
C2B—C3B—C4B	119 (2)	O10—W6—O30	88.0 (11)
C6B—C3B—C4B	123 (3)	O25—W6—O30	159.2 (11)
C5B—C4B—C3B	114 (2)	O26—W6—O30	86.0 (11)
C5B—C4B—H4B	122.9	O32—W6—O30	86.7 (10)
C3B—C4B—H4B	122.8	O10—W6—O2	158.7 (10)
N1B—C5B—C4B	125 (2)	O25—W6—O2	84.8 (10)
N1B—C5B—H5B	117.3	O26—W6—O2	69.8 (9)
C4B—C5B—H5B	117.3	O32—W6—O2	83.6 (8)
C5B—N1B—C1B	117 (2)	O30—W6—O2	74.4 (8)
C5B—N1B—C14B	123.7 (19)	O11—W7—O33	94.8 (14)
C1B—N1B—C14B	117.8 (19)	O11—W7—O34	97.5 (14)
C7B—C6B—C3B	127 (3)	O33—W7—O34	83.9 (9)
C7B—C6B—H6B	116.5	O11—W7—O31	100.2 (15)
C3B—C6B—H6B	116.5	O33—W7—O31	165.0 (10)
C6B—C7B—C8B	134 (4)	O34—W7—O31	95.8 (10)
C6B—C7B—H7B	113.2	O11—W7—O35	93.3 (15)
C8B—C7B—H7B	113.2	O33—W7—O35	96.5 (10)
C9B—C8B—C13B	120.0	O34—W7—O35	169.1 (9)
C9B—C8B—C7B	121 (2)	O31—W7—O35	81.0 (11)
C13B—C8B—C7B	119 (2)	O11—W7—O3	158.8 (15)
C10B—C9B—C8B	120.0	O33—W7—O3	68.8 (8)
C10B—C9B—H9B	120.0	O34—W7—O3	68.3 (8)
C8B—C9B—H9B	120.0	O31—W7—O3	97.0 (9)
C9B—C10B—C11B	120.0	O35—W7—O3	101.6 (8)
C9B—C10B—H10B	120.0	O12—W8—O37	103.7 (12)
C11B—C10B—H10B	120.0	O12—W8—O19	108.8 (11)
C12B—C11B—C10B	120.0	O37—W8—O19	87.9 (9)
C12B—C11B—N2B	122.7 (14)	O12—W8—O33	95.8 (12)
C10B—C11B—N2B	116.9 (15)	O37—W8—O33	86.7 (10)
C11B—C12B—C13B	120.0	O19—W8—O33	155.4 (9)
C11B—C12B—H12B	120.0	O12—W8—O36	100.3 (12)
C13B—C12B—H12B	120.0	O37—W8—O36	155.3 (9)
C12B—C13B—C8B	120.0	O19—W8—O36	90.0 (9)
C12B—C13B—H13B	120.0	O33—W8—O36	85.1 (10)
C8B—C13B—H13B	120.0	O12—W8—O3	162.2 (11)
N1B—C14B—H14D	109.5	O37—W8—O3	86.3 (8)
N1B—C14B—H14E	109.5	O19—W8—O3	86.0 (7)
H14D—C14B—H14E	109.5	O33—W8—O3	69.8 (8)
N1B—C14B—H14F	109.5	O36—W8—O3	69.0 (7)
H14D—C14B—H14F	109.5	O13—W9—O34	95.6 (12)
H14E—C14B—H14F	109.5	O13—W9—O27	105.4 (12)
C11B—N2B—C17B	121 (2)	O34—W9—O27	87.4 (10)
C11B—N2B—C15B	116.3 (19)	O13—W9—O36	99.1 (12)
C17B—N2B—C15B	121 (2)	O34—W9—O36	85.3 (10)
N2B—C15B—C16B	72.5 (17)	O27—W9—O36	155.0 (10)
N2B—C15B—H15C	116.3	O13—W9—O22	104.6 (12)
C16B—C15B—H15C	116.3	O34—W9—O22	159.7 (10)
N2B—C15B—H15D	116.3	O27—W9—O22	88.2 (9)
C16B—C15B—H15D	116.3	O36—W9—O22	90.4 (11)
H15C—C15B—H15D	113.3	O13—W9—O3	165.2 (10)
C15B—C16B—H16D	109.5	O34—W9—O3	73.0 (8)
C15B—C16B—H16E	109.5	O27—W9—O3	84.0 (9)
H16D—C16B—H16E	109.5	O36—W9—O3	71.0 (8)
C15B—C16B—H16F	109.5	O22—W9—O3	86.9 (9)
H16D—C16B—H16F	109.5	O14—W10—O37	112.0 (11)
H16E—C16B—H16F	109.5	O14—W10—O39	94.0 (12)
C18B—C17B—N2B	105 (4)	O37—W10—O39	90.0 (10)
C18B—C17B—H17C	110.7	O14—W10—O38	96.3 (11)
N2B—C17B—H17C	110.7	O37—W10—O38	151.2 (10)
C18B—C17B—H17D	110.7	O39—W10—O38	82.8 (10)
N2B—C17B—H17D	110.7	O14—W10—O17	96.6 (12)
H17C—C17B—H17D	108.8	O37—W10—O17	89.7 (10)
C17B—C18B—H18D	109.5	O39—W10—O17	168.7 (11)
C17B—C18B—H18E	109.5	O38—W10—O17	92.1 (10)
H18D—C18B—H18E	109.5	O14—W10—O4	155.9 (10)
C17B—C18B—H18F	109.5	O37—W10—O4	85.7 (8)
H18D—C18B—H18F	109.5	O39—W10—O4	68.9 (10)
H18E—C18B—H18F	109.5	O38—W10—O4	65.6 (8)
C2C—C1C—N1C	123 (3)	O17—W10—O4	99.8 (9)
C2C—C1C—H1C	118.6	O15—W11—O35	85.9 (14)
N1C—C1C—H1C	118.6	O15—W11—O39	101.0 (15)
C3C—C2C—C1C	120 (3)	O35—W11—O39	98.9 (11)
C3C—C2C—H2C	119.9	O15—W11—O40	105.1 (15)
C1C—C2C—H2C	119.9	O35—W11—O40	168.2 (12)
C2C—C3C—C6C	126 (2)	O39—W11—O40	83.4 (12)
C2C—C3C—C4C	120 (2)	O15—W11—O29	94.1 (16)
C6C—C3C—C4C	114 (2)	O35—W11—O29	87.7 (11)
C5C—C4C—C3C	114 (3)	O39—W11—O29	163.9 (13)
C5C—C4C—H4C	123.2	O40—W11—O29	87.3 (12)
C3C—C4C—H4C	123.2	O15—W11—O4	167.4 (13)
N1C—C5C—C4C	127 (3)	O35—W11—O4	103.1 (9)
N1C—C5C—H5C	116.7	O39—W11—O4	69.2 (9)
C4C—C5C—H5C	116.7	O40—W11—O4	66.7 (10)
C5C—N1C—C1C	116 (2)	O29—W11—O4	95.0 (10)
C5C—N1C—C14C	123 (2)	O16—W12—O32	105.0 (13)
C1C—N1C—C14C	120.0 (19)	O16—W12—O38	104.5 (13)
C7C—C6C—C3C	139 (3)	O32—W12—O38	150.2 (11)
C7C—C6C—H6C	110.6	O16—W12—O40	98.9 (14)
C3C—C6C—H6C	110.6	O32—W12—O40	83.7 (12)
C6C—C7C—C8C	142 (3)	O38—W12—O40	88.0 (12)
C6C—C7C—H7C	109.0	O16—W12—O24	106.6 (12)
C8C—C7C—H7C	109.0	O32—W12—O24	90.2 (9)
C9C—C8C—C13C	120.0	O38—W12—O24	85.1 (9)
C9C—C8C—C7C	117 (2)	O40—W12—O24	154.5 (11)
C13C—C8C—C7C	123 (2)	O16—W12—O4	166.2 (12)
C10C—C9C—C8C	120.0	O32—W12—O4	81.9 (9)
C10C—C9C—H9C	120.0	O38—W12—O4	68.4 (8)
C8C—C9C—H9C	120.0	O40—W12—O4	69.6 (10)
C9C—C10C—C11C	120.0	O24—W12—O4	85.1 (8)
C9C—C10C—H10C	120.0	P1—O1—W2	126.7 (11)
C11C—C10C—H10C	120.0	P1—O1—W3	124.7 (11)
C10C—C11C—C12C	120.0	W2—O1—W3	94.7 (6)
C10C—C11C—N2C	120.2 (15)	P1—O1—W1	117.3 (9)
C12C—C11C—N2C	119.5 (16)	W2—O1—W1	92.4 (6)
C11C—C12C—C13C	120.0	W3—O1—W1	92.1 (6)
C11C—C12C—H12C	120.0	P1—O2—W4	126.7 (10)
C13C—C12C—H12C	120.0	P1—O2—W6	123.3 (11)
C12C—C13C—C8C	120.0	W4—O2—W6	94.0 (7)
C12C—C13C—H13C	120.0	P1—O2—W5	119.1 (11)
C8C—C13C—H13C	120.0	W4—O2—W5	92.5 (6)
C11C—N2C—C17C	121 (2)	W6—O2—W5	92.5 (6)
C11C—N2C—C15C	120 (2)	P1—O3—W9	131.5 (11)
C17C—N2C—C15C	111 (3)	P1—O3—W8	121.5 (10)
N1C—C14C—H14G	109.5	W9—O3—W8	92.6 (6)
N1C—C14C—H14H	109.5	P1—O3—W7	119.0 (10)
H14G—C14C—H14H	109.5	W9—O3—W7	91.7 (5)
N1C—C14C—H14I	109.5	W8—O3—W7	89.8 (6)
H14G—C14C—H14I	109.5	P1—O4—W12	128.0 (13)
H14H—C14C—H14I	109.5	P1—O4—W11	124.7 (11)
C16C—C15C—N2C	76.7 (16)	W12—O4—W11	92.2 (6)
C16C—C15C—H15E	115.7	P1—O4—W10	120.4 (10)
N2C—C15C—H15E	115.7	W12—O4—W10	91.1 (6)
C16C—C15C—H15F	115.7	W11—O4—W10	90.0 (7)
N2C—C15C—H15F	115.7	W10—O17—W1	128.7 (12)
H15E—C15C—H15F	112.7	W3—O18—W1	144.9 (14)
C15C—C16C—H16G	109.5	W1—O19—W8	147.7 (9)
C15C—C16C—H16H	109.5	W1—O20—W2	146.4 (18)
H16G—C16C—H16H	109.5	W3—O21—W2	144.1 (12)
C15C—C16C—H16I	109.5	W2—O22—W9	145.3 (12)
H16G—C16C—H16I	109.5	W4—O23—W2	144.2 (10)
H16H—C16C—H16I	109.5	W3—O24—W12	147.3 (12)
N2C—C17C—C18C	108 (4)	W6—O25—W3	146.5 (14)
N2C—C17C—H17E	110.1	W6—O26—W4	128.3 (13)
C18C—C17C—H17E	110.1	W4—O27—W9	148.3 (15)
N2C—C17C—H17F	110.1	W4—O28—W5	154.9 (13)
C18C—C17C—H17F	110.1	W5—O29—W11	129.9 (16)
H17E—C17C—H17F	108.4	W6—O30—W5	121.4 (11)
C17C—C18C—H18G	109.5	W5—O31—W7	131.8 (15)
C17C—C18C—H18H	109.5	W12—O32—W6	149.4 (11)
H18G—C18C—H18H	109.5	W7—O33—W8	131.6 (13)
C17C—C18C—H18I	109.5	W9—O34—W7	127.1 (12)
H18G—C18C—H18I	109.5	W11—O35—W7	127.5 (13)
H18H—C18C—H18I	109.5	W9—O36—W8	127.3 (11)
O4—P1—O3	118.9 (12)	W10—O37—W8	147.9 (12)
O4—P1—O1	112.9 (12)	W12—O38—W10	134.6 (14)
O3—P1—O1	106.4 (12)	W10—O39—W11	131.6 (15)
O4—P1—O2	109.0 (11)	W12—O40—W11	131.2 (16)
O3—P1—O2	106.9 (12)

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Format		BIBTeX
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		Medline
		CIF
		SGML
		Text
		Plain Text

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Tris{trans-4-[p-(N,N-diethyl­amino)styryl]-N-methyl­pyridinium} dodecatungstophosphate

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Tris{trans-4-[p-(N,N-diethylamino)styryl]-N-methylpyridinium} dodecatungstophosphate