Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.009 Å
- R factor = 0.046
- wR factor = 0.133
- Data-to-parameter ratio = 15.9
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.70 Ratio
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C43
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C52
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C51
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.76 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for C51 - C52 .. 10.76 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C53 - C54 .. 7.83 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C15
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C53
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C41
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT420_ALERT_2_B D-H Without Acceptor O41 - H41 ... ?
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.74
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.84 Ratio
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O51
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31
| Author Response: This atom belongs to a terminal butyl chain which might show
signs of disorder and which was refined employing bond distance restraints.
|
PLAT320_ALERT_2_C Check Hybridisation of C52 in Main Residue . ?
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C42 - C43 ... 1.43 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C52 - C53 ... 1.42 Ang.
PLAT731_ALERT_1_C Bond Calc 1.42(2), Rep 1.415(9) ...... 2.22 su-Rat
C52 -C53 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.481(19), Rep 1.480(9) ...... 2.11 su-Rat
C53 -C54 1.555 1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.28 Ratio
4 ALERT level A = In general: serious problem
7 ALERT level B = Potentially serious problem
16 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
22 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991) and Mercury (Bruno et al.,
2002); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).
Octabutanol(dodecaoxidododecaphenyl[18.4.0]dodecasiloxane)tetracopper(II)
tetrasodium(I)
top
Crystal data top
[Cu4Na4(C6H5O2Si)12(C4H10O)8] | Dx = 1.381 Mg m−3 |
Mr = 2585.36 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, I41/a | Cell parameters from 30540 reflections |
Hall symbol: -I 4ad | θ = 2.0–25.3° |
a = 31.3142 (14) Å | µ = 0.88 mm−1 |
c = 12.6792 (7) Å | T = 173 K |
V = 12433.0 (10) Å3 | Block, blue |
Z = 4 | 0.51 × 0.22 × 0.18 mm |
F(000) = 5392 | |
Data collection top
Stoe IPDS-II two-circle diffractometer | 5642 independent reflections |
Radiation source: fine-focus sealed tube | 4291 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
ω scans | θmax = 25.3°, θmin = 2.2° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −37→35 |
Tmin = 0.664, Tmax = 0.858 | k = −30→37 |
41700 measured reflections | l = −15→15 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.133 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0928P)2] where P = (Fo2 + 2Fc2)/3 |
5642 reflections | (Δ/σ)max = 0.001 |
354 parameters | Δρmax = 1.35 e Å−3 |
6 restraints | Δρmin = −0.49 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 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 | Uiso*/Ueq | |
Cu1 | 0.476259 (12) | 0.291925 (12) | 0.52615 (3) | 0.03444 (14) | |
O1 | 0.53412 (7) | 0.26934 (7) | 0.53542 (19) | 0.0418 (5) | |
O2 | 0.49247 (7) | 0.35073 (7) | 0.52842 (18) | 0.0430 (5) | |
O3 | 0.41835 (7) | 0.30760 (7) | 0.50208 (19) | 0.0451 (5) | |
Si1 | 0.57834 (3) | 0.29319 (3) | 0.56273 (7) | 0.0355 (2) | |
C11 | 0.58796 (11) | 0.29633 (11) | 0.7073 (3) | 0.0424 (7) | |
C12 | 0.55456 (14) | 0.30319 (15) | 0.7770 (3) | 0.0588 (10) | |
H12 | 0.5262 | 0.3037 | 0.7505 | 0.071* | |
C13 | 0.56107 (16) | 0.30929 (16) | 0.8841 (3) | 0.0671 (12) | |
H13 | 0.5375 | 0.3147 | 0.9294 | 0.081* | |
C14 | 0.60092 (18) | 0.3075 (2) | 0.9236 (4) | 0.0884 (17) | |
H14 | 0.6058 | 0.3120 | 0.9967 | 0.106* | |
C15 | 0.63461 (19) | 0.2991 (3) | 0.8561 (4) | 0.132 (3) | |
H15 | 0.6627 | 0.2970 | 0.8837 | 0.158* | |
C16 | 0.62800 (15) | 0.2937 (2) | 0.7499 (4) | 0.0892 (19) | |
H16 | 0.6517 | 0.2880 | 0.7052 | 0.107* | |
O11 | 0.61813 (7) | 0.26976 (7) | 0.50272 (17) | 0.0413 (5) | |
O12 | 0.57716 (7) | 0.34158 (7) | 0.51415 (17) | 0.0402 (5) | |
Si2 | 0.53623 (3) | 0.37472 (3) | 0.50300 (7) | 0.0379 (2) | |
C21 | 0.54552 (11) | 0.42085 (11) | 0.5924 (3) | 0.0449 (8) | |
C22 | 0.5477 (2) | 0.41529 (16) | 0.7012 (3) | 0.0801 (15) | |
H22 | 0.5435 | 0.3875 | 0.7296 | 0.096* | |
C23 | 0.52908 (19) | 0.45635 (14) | 0.1678 (4) | 0.0784 (14) | |
H23 | 0.5047 | 0.4603 | 0.2113 | 0.094* | |
C24 | 0.5622 (2) | 0.48879 (19) | 0.7304 (5) | 0.0894 (17) | |
H24 | 0.5685 | 0.5119 | 0.7766 | 0.107* | |
C25 | 0.5596 (2) | 0.49535 (17) | 0.6243 (5) | 0.100 (2) | |
H25 | 0.5641 | 0.5231 | 0.5964 | 0.120* | |
C26 | 0.5503 (2) | 0.46152 (14) | 0.5562 (4) | 0.0770 (14) | |
H26 | 0.5472 | 0.4670 | 0.4829 | 0.092* | |
O23 | 0.53765 (8) | 0.39406 (7) | 0.38371 (17) | 0.0451 (6) | |
Si3 | 0.53235 (3) | 0.37502 (3) | 0.26395 (7) | 0.0383 (2) | |
C31 | 0.55072 (11) | 0.41815 (11) | 0.1732 (3) | 0.0425 (7) | |
C32 | 0.5558 (2) | 0.4489 (2) | 0.7693 (4) | 0.0940 (18) | |
H32 | 0.5569 | 0.4441 | 0.8432 | 0.113* | |
C33 | 0.5415 (2) | 0.48928 (15) | 0.1012 (4) | 0.0827 (15) | |
H33 | 0.5249 | 0.5146 | 0.0967 | 0.099* | |
C34 | 0.57759 (19) | 0.48494 (17) | 0.0425 (4) | 0.0780 (14) | |
H34 | 0.5870 | 0.5076 | −0.0016 | 0.094* | |
C35 | 0.5998 (2) | 0.4484 (2) | 0.0475 (5) | 0.100 (2) | |
H35 | 0.6252 | 0.4456 | 0.0071 | 0.120* | |
C36 | 0.58642 (17) | 0.41423 (18) | 0.1109 (4) | 0.0791 (15) | |
H36 | 0.6021 | 0.3883 | 0.1108 | 0.095* | |
Na1 | 0.43095 (6) | 0.37271 (5) | 0.42291 (16) | 0.0709 (5) | |
O41 | 0.42985 (12) | 0.41312 (12) | 0.5813 (3) | 0.0831 (10) | |
H41 | 0.4525 | 0.3990 | 0.5875 | 0.100* | |
C41 | 0.4328 (2) | 0.4493 (2) | 0.6389 (5) | 0.0984 (19) | |
H41A | 0.4563 | 0.4670 | 0.6105 | 0.118* | |
H41B | 0.4402 | 0.4416 | 0.7124 | 0.118* | |
C42 | 0.3932 (3) | 0.4749 (4) | 0.6397 (8) | 0.181 (5) | |
H42A | 0.3995 | 0.5025 | 0.6743 | 0.217* | |
H42B | 0.3852 | 0.4811 | 0.5658 | 0.217* | |
C43 | 0.3571 (3) | 0.4563 (3) | 0.6910 (17) | 0.250 (9) | |
H43A | 0.3658 | 0.4490 | 0.7639 | 0.301* | |
H43B | 0.3506 | 0.4291 | 0.6546 | 0.301* | |
C44 | 0.3160 (4) | 0.4816 (3) | 0.6980 (9) | 0.194 (6) | |
H44A | 0.2937 | 0.4639 | 0.7301 | 0.290* | |
H44B | 0.3070 | 0.4902 | 0.6270 | 0.290* | |
H44C | 0.3206 | 0.5071 | 0.7414 | 0.290* | |
O51 | 0.38282 (14) | 0.40717 (14) | 0.3238 (4) | 0.1145 (15) | |
H51 | 0.3823 | 0.3815 | 0.3045 | 0.137* | |
C51 | 0.3435 (2) | 0.4242 (3) | 0.3138 (7) | 0.118 (2) | |
H51A | 0.3405 | 0.4481 | 0.3642 | 0.141* | |
H51B | 0.3220 | 0.4023 | 0.3329 | 0.141* | |
C52 | 0.3340 (5) | 0.4401 (5) | 0.2059 (11) | 0.274 (11) | |
H52A | 0.3096 | 0.4599 | 0.2149 | 0.328* | |
H52B | 0.3588 | 0.4582 | 0.1870 | 0.328* | |
C53 | 0.3245 (7) | 0.4168 (5) | 0.1131 (11) | 0.282 (10) | |
H53A | 0.2985 | 0.3999 | 0.1284 | 0.338* | |
H53B | 0.3480 | 0.3960 | 0.1037 | 0.338* | |
C54 | 0.3176 (4) | 0.4371 (4) | 0.0090 (10) | 0.211 (7) | |
H54A | 0.3131 | 0.4149 | −0.0444 | 0.317* | |
H54B | 0.3428 | 0.4541 | −0.0098 | 0.317* | |
H54C | 0.2925 | 0.4556 | 0.0124 | 0.317* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0314 (2) | 0.0322 (2) | 0.0397 (2) | −0.00073 (15) | −0.00119 (14) | 0.00060 (14) |
O1 | 0.0320 (12) | 0.0350 (12) | 0.0585 (13) | 0.0004 (9) | −0.0051 (10) | −0.0035 (10) |
O2 | 0.0384 (12) | 0.0341 (12) | 0.0564 (13) | 0.0003 (10) | −0.0016 (10) | −0.0021 (10) |
O3 | 0.0348 (12) | 0.0372 (12) | 0.0633 (14) | 0.0001 (10) | −0.0035 (10) | 0.0063 (10) |
Si1 | 0.0315 (4) | 0.0343 (5) | 0.0407 (4) | −0.0020 (3) | −0.0028 (3) | −0.0012 (3) |
C11 | 0.0412 (18) | 0.0430 (18) | 0.0429 (16) | 0.0001 (14) | −0.0028 (13) | 0.0006 (13) |
C12 | 0.051 (2) | 0.074 (3) | 0.051 (2) | 0.003 (2) | 0.0010 (16) | 0.0015 (18) |
C13 | 0.072 (3) | 0.079 (3) | 0.050 (2) | 0.009 (2) | 0.010 (2) | −0.001 (2) |
C14 | 0.087 (4) | 0.132 (5) | 0.047 (2) | 0.006 (3) | −0.013 (2) | −0.015 (3) |
C15 | 0.062 (3) | 0.264 (11) | 0.069 (3) | 0.015 (5) | −0.023 (3) | −0.039 (4) |
C16 | 0.046 (2) | 0.165 (6) | 0.057 (2) | 0.006 (3) | −0.0065 (19) | −0.021 (3) |
O11 | 0.0343 (12) | 0.0385 (12) | 0.0512 (12) | −0.0021 (10) | 0.0030 (9) | −0.0033 (10) |
O12 | 0.0359 (12) | 0.0360 (12) | 0.0487 (11) | −0.0020 (9) | −0.0022 (9) | −0.0001 (9) |
Si2 | 0.0398 (5) | 0.0324 (4) | 0.0414 (4) | −0.0027 (4) | −0.0048 (3) | −0.0015 (3) |
C21 | 0.0436 (19) | 0.0403 (19) | 0.0507 (18) | −0.0032 (15) | −0.0028 (14) | −0.0091 (14) |
C22 | 0.124 (5) | 0.060 (3) | 0.056 (2) | −0.005 (3) | −0.016 (3) | −0.011 (2) |
C23 | 0.103 (4) | 0.047 (2) | 0.085 (3) | 0.009 (2) | 0.026 (3) | 0.011 (2) |
C24 | 0.097 (4) | 0.074 (4) | 0.097 (4) | −0.008 (3) | −0.002 (3) | −0.048 (3) |
C25 | 0.150 (6) | 0.044 (3) | 0.106 (4) | −0.017 (3) | 0.011 (4) | −0.020 (3) |
C26 | 0.128 (5) | 0.040 (2) | 0.064 (2) | −0.009 (2) | −0.002 (3) | −0.0067 (18) |
O23 | 0.0558 (15) | 0.0360 (12) | 0.0435 (12) | −0.0036 (11) | −0.0063 (10) | 0.0006 (9) |
Si3 | 0.0389 (5) | 0.0323 (4) | 0.0438 (5) | −0.0004 (4) | −0.0041 (4) | −0.0011 (3) |
C31 | 0.0475 (19) | 0.0382 (18) | 0.0417 (16) | −0.0037 (14) | −0.0039 (14) | −0.0025 (13) |
C32 | 0.131 (5) | 0.087 (4) | 0.064 (3) | −0.005 (4) | −0.016 (3) | −0.027 (3) |
C33 | 0.121 (5) | 0.045 (3) | 0.082 (3) | 0.002 (3) | 0.007 (3) | 0.010 (2) |
C34 | 0.098 (4) | 0.072 (3) | 0.064 (3) | −0.021 (3) | −0.005 (3) | 0.022 (2) |
C35 | 0.079 (4) | 0.118 (5) | 0.103 (4) | 0.005 (3) | 0.034 (3) | 0.042 (4) |
C36 | 0.076 (3) | 0.082 (3) | 0.079 (3) | 0.023 (3) | 0.020 (2) | 0.026 (2) |
Na1 | 0.0568 (10) | 0.0503 (9) | 0.1055 (13) | 0.0042 (8) | 0.0031 (9) | 0.0215 (9) |
O41 | 0.085 (2) | 0.084 (2) | 0.081 (2) | 0.0325 (19) | 0.0094 (18) | 0.0025 (18) |
C41 | 0.129 (6) | 0.088 (4) | 0.078 (3) | 0.020 (4) | −0.019 (3) | 0.014 (3) |
C42 | 0.218 (13) | 0.165 (10) | 0.160 (8) | 0.053 (9) | 0.066 (8) | −0.035 (7) |
C43 | 0.138 (10) | 0.099 (7) | 0.51 (3) | −0.017 (7) | 0.036 (14) | 0.001 (12) |
C44 | 0.288 (16) | 0.108 (7) | 0.185 (9) | 0.027 (8) | 0.108 (10) | −0.007 (6) |
O51 | 0.085 (3) | 0.077 (3) | 0.181 (5) | 0.007 (2) | −0.022 (3) | 0.003 (3) |
C51 | 0.071 (4) | 0.134 (6) | 0.148 (6) | 0.030 (4) | −0.004 (4) | −0.011 (5) |
C52 | 0.200 (15) | 0.200 (16) | 0.42 (3) | 0.016 (12) | −0.153 (17) | −0.069 (17) |
C53 | 0.28 (2) | 0.173 (15) | 0.40 (3) | −0.033 (14) | −0.05 (2) | 0.047 (17) |
C54 | 0.211 (13) | 0.195 (12) | 0.227 (12) | −0.080 (10) | −0.086 (10) | 0.121 (10) |
Geometric parameters (Å, º) top
Cu1—O3 | 1.903 (2) | Si3—O3iii | 1.585 (2) |
Cu1—O2 | 1.910 (2) | Si3—O11ii | 1.659 (2) |
Cu1—O1 | 1.949 (2) | Si3—C31 | 1.865 (3) |
Cu1—O1i | 1.949 (2) | Si3—Na1iii | 3.4235 (19) |
Cu1—Cu1i | 3.0175 (7) | C31—C36 | 1.374 (6) |
Cu1—Na1 | 3.1822 (17) | C32—H32 | 0.9500 |
O1—Si1 | 1.611 (2) | C33—C34 | 1.360 (8) |
O1—Cu1i | 1.949 (2) | C33—H33 | 0.9500 |
O2—Si2 | 1.596 (2) | C34—C35 | 1.340 (8) |
O2—Na1 | 2.444 (3) | C34—H34 | 0.9500 |
O3—Si3ii | 1.585 (2) | C35—C36 | 1.404 (7) |
O3—Na1 | 2.307 (3) | C35—H35 | 0.9500 |
Si1—O11 | 1.634 (2) | C36—H36 | 0.9500 |
Si1—O12 | 1.636 (2) | Na1—O51 | 2.239 (5) |
Si1—C11 | 1.861 (3) | Na1—O41 | 2.374 (4) |
Si1—Na1iii | 3.393 (2) | Na1—O11ii | 2.713 (3) |
C11—C16 | 1.368 (6) | Na1—O12ii | 2.856 (3) |
C11—C12 | 1.386 (5) | Na1—Si1ii | 3.393 (2) |
C12—C13 | 1.386 (6) | Na1—Si3ii | 3.4236 (19) |
C12—H12 | 0.9500 | O41—C41 | 1.350 (7) |
C13—C14 | 1.346 (7) | O41—H41 | 0.8400 |
C13—H13 | 0.9500 | C41—C42 | 1.476 (8) |
C14—C15 | 1.384 (8) | C41—H41A | 0.9900 |
C14—H14 | 0.9500 | C41—H41B | 0.9900 |
C15—C16 | 1.372 (7) | C42—C43 | 1.428 (9) |
C15—H15 | 0.9500 | C42—H42A | 0.9900 |
C16—H16 | 0.9500 | C42—H42B | 0.9900 |
O11—Si3iii | 1.659 (2) | C43—C44 | 1.514 (9) |
O11—Na1iii | 2.713 (3) | C43—H43A | 0.9900 |
O12—Si2 | 1.655 (2) | C43—H43B | 0.9900 |
O12—Na1iii | 2.856 (3) | C44—H44A | 0.9800 |
Si2—O23 | 1.630 (2) | C44—H44B | 0.9800 |
Si2—C21 | 1.859 (3) | C44—H44C | 0.9800 |
Si2—Na1 | 3.450 (2) | O51—C51 | 1.349 (7) |
C21—C26 | 1.362 (6) | O51—H51 | 0.8400 |
C21—C22 | 1.391 (6) | C51—C52 | 1.486 (9) |
C22—C32 | 1.386 (7) | C51—H51A | 0.9900 |
C22—H22 | 0.9500 | C51—H51B | 0.9900 |
C23—C31 | 1.377 (6) | C52—C53 | 1.415 (9) |
C23—C33 | 1.388 (7) | C52—H52A | 0.9900 |
C23—H23 | 0.9500 | C52—H52B | 0.9900 |
C24—C32 | 1.357 (9) | C53—C54 | 1.480 (9) |
C24—C25 | 1.364 (8) | C53—H53A | 0.9900 |
C24—H24 | 0.9500 | C53—H53B | 0.9900 |
C25—C26 | 1.397 (7) | C54—H54A | 0.9800 |
C25—H25 | 0.9500 | C54—H54B | 0.9800 |
C26—H26 | 0.9500 | C54—H54C | 0.9800 |
O23—Si3 | 1.640 (2) | | |
| | | |
O3—Cu1—O2 | 90.40 (10) | C33—C34—H34 | 120.3 |
O3—Cu1—O1 | 171.58 (10) | C34—C35—C36 | 121.5 (5) |
O2—Cu1—O1 | 95.84 (10) | C34—C35—H35 | 119.2 |
O3—Cu1—O1i | 96.00 (10) | C36—C35—H35 | 119.2 |
O2—Cu1—O1i | 172.77 (10) | C31—C36—C35 | 120.3 (5) |
O1—Cu1—O1i | 78.13 (10) | C31—C36—H36 | 119.9 |
O3—Cu1—Cu1i | 133.94 (7) | C35—C36—H36 | 119.9 |
O2—Cu1—Cu1i | 135.06 (7) | O51—Na1—O3 | 123.71 (16) |
O1—Cu1—Cu1i | 39.28 (7) | O51—Na1—O41 | 102.01 (17) |
O1i—Cu1—Cu1i | 39.27 (7) | O3—Na1—O41 | 95.76 (13) |
O3—Cu1—Na1 | 45.91 (8) | O51—Na1—O2 | 166.71 (16) |
O2—Cu1—Na1 | 50.09 (8) | O3—Na1—O2 | 69.37 (9) |
O1—Cu1—Na1 | 136.72 (8) | O41—Na1—O2 | 72.45 (11) |
O1i—Cu1—Na1 | 137.12 (8) | O51—Na1—O11ii | 87.01 (16) |
Cu1i—Cu1—Na1 | 155.71 (4) | O3—Na1—O11ii | 114.07 (11) |
Si1—O1—Cu1 | 130.09 (13) | O41—Na1—O11ii | 136.95 (13) |
Si1—O1—Cu1i | 127.78 (13) | O2—Na1—O11ii | 89.19 (9) |
Cu1—O1—Cu1i | 101.45 (10) | O51—Na1—O12ii | 66.95 (15) |
Si2—O2—Cu1 | 132.78 (14) | O3—Na1—O12ii | 82.97 (9) |
Si2—O2—Na1 | 115.70 (13) | O41—Na1—O12ii | 164.82 (13) |
Cu1—O2—Na1 | 93.08 (10) | O2—Na1—O12ii | 120.56 (10) |
Si3ii—O3—Cu1 | 135.10 (15) | O11ii—Na1—O12ii | 55.43 (8) |
Si3ii—O3—Na1 | 122.14 (14) | O51—Na1—Cu1 | 156.06 (14) |
Cu1—O3—Na1 | 97.74 (11) | O3—Na1—Cu1 | 36.35 (6) |
O1—Si1—O11 | 110.31 (12) | O41—Na1—Cu1 | 94.71 (10) |
O1—Si1—O12 | 109.21 (12) | O2—Na1—Cu1 | 36.83 (6) |
O11—Si1—O12 | 104.95 (12) | O11ii—Na1—Cu1 | 92.40 (7) |
O1—Si1—C11 | 112.05 (15) | O12ii—Na1—Cu1 | 93.13 (7) |
O11—Si1—C11 | 111.06 (14) | O51—Na1—Si1ii | 82.18 (16) |
O12—Si1—C11 | 109.00 (14) | O3—Na1—Si1ii | 93.56 (9) |
O1—Si1—Na1iii | 105.87 (10) | O41—Na1—Si1ii | 165.16 (12) |
O11—Si1—Na1iii | 52.04 (9) | O2—Na1—Si1ii | 100.28 (8) |
O12—Si1—Na1iii | 57.09 (9) | O11ii—Na1—Si1ii | 28.34 (5) |
C11—Si1—Na1iii | 142.07 (12) | O12ii—Na1—Si1ii | 28.75 (5) |
C16—C11—C12 | 116.7 (3) | Cu1—Na1—Si1ii | 86.00 (5) |
C16—C11—Si1 | 122.3 (3) | O51—Na1—Si3ii | 100.66 (13) |
C12—C11—Si1 | 121.0 (3) | O3—Na1—Si3ii | 23.07 (6) |
C13—C12—C11 | 122.4 (4) | O41—Na1—Si3ii | 103.61 (11) |
C13—C12—H12 | 118.8 | O2—Na1—Si3ii | 92.45 (7) |
C11—C12—H12 | 118.8 | O11ii—Na1—Si3ii | 116.07 (8) |
C14—C13—C12 | 119.7 (4) | O12ii—Na1—Si3ii | 69.81 (6) |
C14—C13—H13 | 120.2 | Cu1—Na1—Si3ii | 58.33 (3) |
C12—C13—H13 | 120.2 | Si1ii—Na1—Si3ii | 89.41 (5) |
C13—C14—C15 | 119.0 (4) | O51—Na1—Si2 | 143.08 (14) |
C13—C14—H14 | 120.5 | O3—Na1—Si2 | 92.95 (8) |
C15—C14—H14 | 120.5 | O41—Na1—Si2 | 75.82 (10) |
C16—C15—C14 | 121.0 (5) | O2—Na1—Si2 | 24.63 (6) |
C16—C15—H15 | 119.5 | O11ii—Na1—Si2 | 72.48 (6) |
C14—C15—H15 | 119.5 | O12ii—Na1—Si2 | 119.31 (8) |
C11—C16—C15 | 121.2 (5) | Cu1—Na1—Si2 | 57.82 (3) |
C11—C16—H16 | 119.4 | Si1ii—Na1—Si2 | 92.21 (5) |
C15—C16—H16 | 119.4 | Si3ii—Na1—Si2 | 115.81 (5) |
Si1—O11—Si3iii | 126.87 (14) | C41—O41—Na1 | 154.6 (4) |
Si1—O11—Na1iii | 99.62 (11) | C41—O41—H41 | 109.5 |
Si3iii—O11—Na1iii | 116.61 (11) | Na1—O41—H41 | 77.7 |
Si1—O12—Si2 | 129.08 (15) | O41—C41—C42 | 113.8 (7) |
Si1—O12—Na1iii | 94.16 (10) | O41—C41—H41A | 108.8 |
Si2—O12—Na1iii | 118.08 (11) | C42—C41—H41A | 108.8 |
O2—Si2—O23 | 112.70 (13) | O41—C41—H41B | 108.8 |
O2—Si2—O12 | 110.63 (12) | C42—C41—H41B | 108.8 |
O23—Si2—O12 | 106.92 (13) | H41A—C41—H41B | 107.7 |
O2—Si2—C21 | 112.15 (15) | C43—C42—C41 | 116.5 (9) |
O23—Si2—C21 | 105.85 (15) | C43—C42—H42A | 108.2 |
O12—Si2—C21 | 108.29 (14) | C41—C42—H42A | 108.2 |
O23—Si2—Na1 | 76.10 (10) | C43—C42—H42B | 108.2 |
O12—Si2—Na1 | 138.90 (9) | C41—C42—H42B | 108.2 |
C21—Si2—Na1 | 110.07 (12) | H42A—C42—H42B | 107.3 |
C26—C21—C22 | 116.5 (4) | C42—C43—C44 | 119.1 (10) |
C26—C21—Si2 | 122.5 (3) | C42—C43—H43A | 107.5 |
C22—C21—Si2 | 121.0 (3) | C44—C43—H43A | 107.5 |
C32—C22—C21 | 122.1 (5) | C42—C43—H43B | 107.5 |
C32—C22—H22 | 118.9 | C44—C43—H43B | 107.5 |
C21—C22—H22 | 118.9 | H43A—C43—H43B | 107.0 |
C31—C23—C33 | 122.5 (5) | C43—C44—H44A | 109.5 |
C31—C23—H23 | 118.7 | C43—C44—H44B | 109.5 |
C33—C23—H23 | 118.7 | H44A—C44—H44B | 109.5 |
C32—C24—C25 | 119.2 (4) | C43—C44—H44C | 109.5 |
C32—C24—H24 | 120.4 | H44A—C44—H44C | 109.5 |
C25—C24—H24 | 120.4 | H44B—C44—H44C | 109.5 |
C24—C25—C26 | 120.6 (5) | C51—O51—Na1 | 149.1 (5) |
C24—C25—H25 | 119.7 | C51—O51—H51 | 109.5 |
C26—C25—H25 | 119.7 | Na1—O51—H51 | 73.4 |
C21—C26—C25 | 121.5 (5) | O51—C51—C52 | 113.7 (9) |
C21—C26—H26 | 119.2 | O51—C51—H51A | 108.8 |
C25—C26—H26 | 119.2 | C52—C51—H51A | 108.8 |
Si2—O23—Si3 | 136.19 (16) | O51—C51—H51B | 108.8 |
O3iii—Si3—O23 | 112.32 (13) | C52—C51—H51B | 108.8 |
O3iii—Si3—O11ii | 111.29 (12) | H51A—C51—H51B | 107.7 |
O23—Si3—O11ii | 105.36 (13) | C53—C52—C51 | 129.4 (13) |
O3iii—Si3—C31 | 112.79 (15) | C53—C52—H52A | 104.9 |
O23—Si3—C31 | 106.07 (14) | C51—C52—H52A | 104.9 |
O11ii—Si3—C31 | 108.60 (14) | C53—C52—H52B | 104.9 |
O23—Si3—Na1iii | 83.44 (10) | C51—C52—H52B | 104.9 |
O11ii—Si3—Na1iii | 140.90 (9) | H52A—C52—H52B | 105.8 |
C31—Si3—Na1iii | 105.06 (12) | C52—C53—C54 | 123.4 (13) |
C36—C31—C23 | 116.7 (4) | C52—C53—H53A | 106.5 |
C36—C31—Si3 | 122.7 (3) | C54—C53—H53A | 106.5 |
C23—C31—Si3 | 120.5 (3) | C52—C53—H53B | 106.5 |
C24—C32—C22 | 120.0 (5) | C54—C53—H53B | 106.5 |
C24—C32—H32 | 120.0 | H53A—C53—H53B | 106.5 |
C22—C32—H32 | 120.0 | C53—C54—H54A | 109.5 |
C34—C33—C23 | 119.4 (5) | C53—C54—H54B | 109.5 |
C34—C33—H33 | 120.3 | H54A—C54—H54B | 109.5 |
C23—C33—H33 | 120.3 | C53—C54—H54C | 109.5 |
C35—C34—C33 | 119.4 (5) | H54A—C54—H54C | 109.5 |
C35—C34—H34 | 120.3 | H54B—C54—H54C | 109.5 |
| | | |
O2—Cu1—O1—Si1 | 12.1 (2) | Si3ii—O3—Na1—Cu1 | −158.4 (2) |
O1i—Cu1—O1—Si1 | −163.86 (12) | Si3ii—O3—Na1—Si1ii | −80.06 (16) |
Cu1i—Cu1—O1—Si1 | −170.9 (3) | Cu1—O3—Na1—Si1ii | 78.32 (9) |
Na1—Cu1—O1—Si1 | 45.8 (2) | Cu1—O3—Na1—Si3ii | 158.4 (2) |
O2—Cu1—O1—Cu1i | −176.99 (10) | Si3ii—O3—Na1—Si2 | −172.47 (15) |
O1i—Cu1—O1—Cu1i | 7.05 (14) | Cu1—O3—Na1—Si2 | −14.08 (10) |
Na1—Cu1—O1—Cu1i | −143.29 (8) | Si2—O2—Na1—O51 | −27.1 (8) |
O3—Cu1—O2—Si2 | −153.97 (19) | Cu1—O2—Na1—O51 | −168.4 (8) |
O1—Cu1—O2—Si2 | 20.4 (2) | Si2—O2—Na1—O3 | 162.40 (15) |
Cu1i—Cu1—O2—Si2 | 17.7 (2) | Cu1—O2—Na1—O3 | 21.08 (9) |
Na1—Cu1—O2—Si2 | −129.9 (2) | Si2—O2—Na1—O41 | −94.21 (16) |
O3—Cu1—O2—Na1 | −24.07 (11) | Cu1—O2—Na1—O41 | 124.47 (13) |
O1—Cu1—O2—Na1 | 150.27 (10) | Si2—O2—Na1—O11ii | 46.23 (14) |
Cu1i—Cu1—O2—Na1 | 147.57 (6) | Cu1—O2—Na1—O11ii | −95.09 (10) |
O2—Cu1—O3—Si3ii | 179.6 (2) | Si2—O2—Na1—O12ii | 94.37 (15) |
O1i—Cu1—O3—Si3ii | −3.8 (2) | Cu1—O2—Na1—O12ii | −46.95 (13) |
Cu1i—Cu1—O3—Si3ii | 7.8 (3) | Si2—O2—Na1—Cu1 | 141.32 (18) |
Na1—Cu1—O3—Si3ii | 153.8 (3) | Si2—O2—Na1—Si1ii | 72.45 (13) |
O2—Cu1—O3—Na1 | 25.83 (11) | Cu1—O2—Na1—Si1ii | −68.87 (9) |
O1i—Cu1—O3—Na1 | −157.53 (11) | Si2—O2—Na1—Si3ii | 162.29 (12) |
Cu1i—Cu1—O3—Na1 | −145.98 (7) | Cu1—O2—Na1—Si3ii | 20.97 (9) |
Cu1—O1—Si1—O11 | −149.84 (16) | Cu1—O2—Na1—Si2 | −141.32 (18) |
Cu1i—O1—Si1—O11 | 41.5 (2) | O3—Cu1—Na1—O51 | −41.1 (4) |
Cu1—O1—Si1—O12 | −35.0 (2) | O2—Cu1—Na1—O51 | 173.5 (4) |
Cu1i—O1—Si1—O12 | 156.30 (16) | O1—Cu1—Na1—O51 | 127.5 (4) |
Cu1—O1—Si1—C11 | 85.9 (2) | O1i—Cu1—Na1—O51 | −7.2 (4) |
Cu1i—O1—Si1—C11 | −82.8 (2) | Cu1i—Cu1—Na1—O51 | 60.5 (4) |
Cu1—O1—Si1—Na1iii | −95.06 (17) | O2—Cu1—Na1—O3 | −145.39 (15) |
Cu1i—O1—Si1—Na1iii | 96.24 (16) | O1—Cu1—Na1—O3 | 168.59 (14) |
O1—Si1—C11—C16 | 145.3 (4) | O1i—Cu1—Na1—O3 | 33.97 (16) |
O11—Si1—C11—C16 | 21.4 (5) | Cu1i—Cu1—Na1—O3 | 101.67 (13) |
O12—Si1—C11—C16 | −93.7 (4) | O3—Cu1—Na1—O41 | 93.33 (15) |
Na1iii—Si1—C11—C16 | −33.2 (5) | O2—Cu1—Na1—O41 | −52.07 (14) |
O1—Si1—C11—C12 | −37.2 (4) | O1—Cu1—Na1—O41 | −98.08 (15) |
O11—Si1—C11—C12 | −161.1 (3) | O1i—Cu1—Na1—O41 | 127.29 (15) |
O12—Si1—C11—C12 | 83.8 (3) | Cu1i—Cu1—Na1—O41 | −165.01 (11) |
Na1iii—Si1—C11—C12 | 144.2 (3) | O3—Cu1—Na1—O2 | 145.39 (15) |
C16—C11—C12—C13 | 3.2 (7) | O1—Cu1—Na1—O2 | −46.01 (15) |
Si1—C11—C12—C13 | −174.4 (4) | O1i—Cu1—Na1—O2 | 179.36 (14) |
C11—C12—C13—C14 | −1.8 (8) | Cu1i—Cu1—Na1—O2 | −112.94 (12) |
C12—C13—C14—C15 | −0.7 (10) | O3—Cu1—Na1—O11ii | −129.17 (14) |
C13—C14—C15—C16 | 1.7 (13) | O2—Cu1—Na1—O11ii | 85.44 (11) |
C12—C11—C16—C15 | −2.2 (9) | O1—Cu1—Na1—O11ii | 39.42 (14) |
Si1—C11—C16—C15 | 175.4 (6) | O1i—Cu1—Na1—O11ii | −95.20 (12) |
C14—C15—C16—C11 | −0.1 (13) | Cu1i—Cu1—Na1—O11ii | −27.50 (13) |
O1—Si1—O11—Si3iii | −39.4 (2) | O3—Cu1—Na1—O12ii | −73.67 (12) |
O12—Si1—O11—Si3iii | −156.90 (16) | O2—Cu1—Na1—O12ii | 140.93 (12) |
C11—Si1—O11—Si3iii | 85.5 (2) | O1—Cu1—Na1—O12ii | 94.92 (12) |
Na1iii—Si1—O11—Si3iii | −134.0 (2) | O1i—Cu1—Na1—O12ii | −39.71 (13) |
O1—Si1—O11—Na1iii | 94.64 (13) | Cu1i—Cu1—Na1—O12ii | 27.99 (12) |
O12—Si1—O11—Na1iii | −22.87 (13) | O3—Cu1—Na1—Si1ii | −101.54 (12) |
C11—Si1—O11—Na1iii | −140.51 (13) | O2—Cu1—Na1—Si1ii | 113.07 (10) |
O1—Si1—O12—Si2 | 35.0 (2) | O1—Cu1—Na1—Si1ii | 67.05 (12) |
O11—Si1—O12—Si2 | 153.24 (16) | O1i—Cu1—Na1—Si1ii | −67.57 (11) |
C11—Si1—O12—Si2 | −87.7 (2) | Cu1i—Cu1—Na1—Si1ii | 0.13 (11) |
Na1iii—Si1—O12—Si2 | 131.8 (2) | O3—Cu1—Na1—Si3ii | −9.77 (11) |
O1—Si1—O12—Na1iii | −96.86 (12) | O2—Cu1—Na1—Si3ii | −155.16 (11) |
O11—Si1—O12—Na1iii | 21.40 (12) | O1—Cu1—Na1—Si3ii | 158.82 (10) |
C11—Si1—O12—Na1iii | 140.43 (13) | O1i—Cu1—Na1—Si3ii | 24.20 (12) |
Cu1—O2—Si2—O23 | 97.6 (2) | Cu1i—Cu1—Na1—Si3ii | 91.90 (9) |
Na1—O2—Si2—O23 | −24.19 (18) | O3—Cu1—Na1—Si2 | 163.31 (12) |
Cu1—O2—Si2—O12 | −22.1 (2) | O2—Cu1—Na1—Si2 | 17.92 (9) |
Na1—O2—Si2—O12 | −143.83 (12) | O1—Cu1—Na1—Si2 | −28.09 (12) |
Cu1—O2—Si2—C21 | −143.08 (19) | O1i—Cu1—Na1—Si2 | −162.72 (10) |
Na1—O2—Si2—C21 | 95.14 (17) | Cu1i—Cu1—Na1—Si2 | −95.02 (9) |
Cu1—O2—Si2—Na1 | 121.8 (2) | O2—Si2—Na1—O51 | 170.0 (3) |
Si1—O12—Si2—O2 | −10.2 (2) | O23—Si2—Na1—O51 | −33.0 (3) |
Na1iii—O12—Si2—O2 | 112.39 (13) | O12—Si2—Na1—O51 | −132.9 (3) |
Si1—O12—Si2—O23 | −133.30 (17) | C21—Si2—Na1—O51 | 69.1 (3) |
Na1iii—O12—Si2—O23 | −10.67 (16) | O2—Si2—Na1—O3 | −16.46 (15) |
Si1—O12—Si2—C21 | 113.0 (2) | O23—Si2—Na1—O3 | 140.62 (12) |
Na1iii—O12—Si2—C21 | −124.33 (15) | O12—Si2—Na1—O3 | 40.70 (17) |
Si1—O12—Si2—Na1 | −45.2 (2) | C21—Si2—Na1—O3 | −117.31 (15) |
Na1iii—O12—Si2—Na1 | 77.42 (16) | O2—Si2—Na1—O41 | 78.75 (17) |
O2—Si2—C21—C26 | −120.8 (4) | O23—Si2—Na1—O41 | −124.18 (13) |
O23—Si2—C21—C26 | 2.5 (4) | O12—Si2—Na1—O41 | 135.90 (16) |
O12—Si2—C21—C26 | 116.9 (4) | C21—Si2—Na1—O41 | −22.11 (16) |
Na1—Si2—C21—C26 | −78.2 (4) | O23—Si2—Na1—O2 | 157.08 (17) |
O2—Si2—C21—C22 | 58.9 (4) | O12—Si2—Na1—O2 | 57.15 (19) |
O23—Si2—C21—C22 | −177.9 (4) | C21—Si2—Na1—O2 | −100.85 (19) |
O12—Si2—C21—C22 | −63.5 (4) | O2—Si2—Na1—O11ii | −130.78 (15) |
Na1—Si2—C21—C22 | 101.5 (4) | O23—Si2—Na1—O11ii | 26.30 (10) |
C26—C21—C22—C32 | −2.2 (8) | O12—Si2—Na1—O11ii | −73.63 (14) |
Si2—C21—C22—C32 | 178.1 (5) | C21—Si2—Na1—O11ii | 128.37 (14) |
C32—C24—C25—C26 | 0.1 (11) | O2—Si2—Na1—O12ii | −100.05 (16) |
C22—C21—C26—C25 | 3.9 (8) | O23—Si2—Na1—O12ii | 57.03 (11) |
Si2—C21—C26—C25 | −176.4 (5) | O12—Si2—Na1—O12ii | −42.90 (17) |
C24—C25—C26—C21 | −3.0 (10) | C21—Si2—Na1—O12ii | 159.10 (14) |
O2—Si2—O23—Si3 | −56.8 (3) | O2—Si2—Na1—Cu1 | −26.27 (13) |
O12—Si2—O23—Si3 | 65.0 (3) | O23—Si2—Na1—Cu1 | 130.81 (10) |
C21—Si2—O23—Si3 | −179.7 (2) | O12—Si2—Na1—Cu1 | 30.88 (14) |
Na1—Si2—O23—Si3 | −72.5 (2) | C21—Si2—Na1—Cu1 | −127.12 (13) |
Si2—O23—Si3—O3iii | −44.1 (3) | O2—Si2—Na1—Si1ii | −110.14 (14) |
Si2—O23—Si3—O11ii | 77.2 (3) | O23—Si2—Na1—Si1ii | 46.94 (9) |
Si2—O23—Si3—C31 | −167.8 (2) | O12—Si2—Na1—Si1ii | −52.99 (14) |
Si2—O23—Si3—Na1iii | −63.9 (2) | C21—Si2—Na1—Si1ii | 149.01 (13) |
C33—C23—C31—C36 | 1.6 (8) | O2—Si2—Na1—Si3ii | −19.73 (13) |
C33—C23—C31—Si3 | −179.8 (4) | O23—Si2—Na1—Si3ii | 137.35 (11) |
O3iii—Si3—C31—C36 | −9.1 (4) | O12—Si2—Na1—Si3ii | 37.42 (16) |
O23—Si3—C31—C36 | 114.3 (4) | C21—Si2—Na1—Si3ii | −120.58 (13) |
O11ii—Si3—C31—C36 | −132.9 (4) | O51—Na1—O41—C41 | −54.6 (9) |
Na1iii—Si3—C31—C36 | 26.9 (4) | O3—Na1—O41—C41 | 179.0 (8) |
O3iii—Si3—C31—C23 | 172.5 (3) | O2—Na1—O41—C41 | 112.9 (9) |
O23—Si3—C31—C23 | −64.2 (4) | O11ii—Na1—O41—C41 | 44.0 (10) |
O11ii—Si3—C31—C23 | 48.6 (4) | O12ii—Na1—O41—C41 | −96.5 (10) |
Na1iii—Si3—C31—C23 | −151.6 (3) | Cu1—Na1—O41—C41 | 142.6 (9) |
C25—C24—C32—C22 | 1.5 (10) | Si1ii—Na1—O41—C41 | 50.5 (11) |
C21—C22—C32—C24 | −0.5 (10) | Si3ii—Na1—O41—C41 | −158.8 (9) |
C31—C23—C33—C34 | −3.4 (9) | Si2—Na1—O41—C41 | 87.5 (9) |
C23—C33—C34—C35 | 2.1 (9) | Na1—O41—C41—C42 | 81.8 (12) |
C33—C34—C35—C36 | 0.8 (10) | O41—C41—C42—C43 | 66.4 (14) |
C23—C31—C36—C35 | 1.3 (8) | C41—C42—C43—C44 | 177.9 (11) |
Si3—C31—C36—C35 | −177.2 (5) | O3—Na1—O51—C51 | 55.3 (10) |
C34—C35—C36—C31 | −2.6 (10) | O41—Na1—O51—C51 | −50.1 (10) |
Si3ii—O3—Na1—O51 | 2.9 (3) | O2—Na1—O51—C51 | −113.9 (11) |
Cu1—O3—Na1—O51 | 161.3 (2) | O11ii—Na1—O51—C51 | 172.5 (9) |
Si3ii—O3—Na1—O41 | 111.49 (18) | O12ii—Na1—O51—C51 | 119.0 (10) |
Cu1—O3—Na1—O41 | −90.12 (13) | Cu1—Na1—O51—C51 | 83.3 (11) |
Si3ii—O3—Na1—O2 | −179.71 (18) | Si1ii—Na1—O51—C51 | 144.4 (10) |
Cu1—O3—Na1—O2 | −21.33 (9) | Si3ii—Na1—O51—C51 | 56.5 (10) |
Si3ii—O3—Na1—O11ii | −100.35 (17) | Si2—Na1—O51—C51 | −132.4 (9) |
Cu1—O3—Na1—O11ii | 58.03 (13) | Na1—O51—C51—C52 | −174.4 (8) |
Si3ii—O3—Na1—O12ii | −53.29 (16) | O51—C51—C52—C53 | 75 (2) |
Cu1—O3—Na1—O12ii | 105.10 (10) | C51—C52—C53—C54 | −177.1 (14) |
Symmetry codes: (i) −x+1, −y+1/2, z; (ii) −y+3/4, x−1/4, −z+3/4; (iii) y+1/4, −x+3/4, −z+3/4. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O41—H41···O2 | 0.84 | 2.10 | 2.848 (4) | 148 |
O51—H51···O12ii | 0.84 | 2.08 | 2.857 (5) | 154 |
Symmetry code: (ii) −y+3/4, x−1/4, −z+3/4. |