Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009452/ng2221sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009452/ng2221Isup2.hkl |
CCDC reference: 643065
Key indicators
- Single-crystal X-ray study
- T = 299 K
- Mean (C-C) = 0.014 Å
- Disorder in main residue
- R factor = 0.056
- wR factor = 0.174
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.22 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.69 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C21
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C32 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Si2 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5' PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5 PLAT301_ALERT_3_B Main Residue Disorder ......................... 32.00 Perc.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 700 Deg. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9 PLAT245_ALERT_2_C U(iso) H28 Smaller than U(eq) C28' by ... 0.01 AngSq PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 18 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 22.00 Deg. O1 -SI1 -O1' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 35.30 Deg. O3' -SI1 -O3 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.60 Deg. O2 -SI1 -O2' 1.555 1.555 1.555
4 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 23 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cd2(C12H27O3SSi)4(C3H7NO)2(C12H10N2)] | Z = 1 |
Mr = 1671.16 | F(000) = 884 |
Triclinic, P1 | Dx = 1.231 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5922 (7) Å | Cell parameters from 3413 reflections |
b = 15.3340 (11) Å | θ = 2.8–21.0° |
c = 15.7451 (12) Å | µ = 0.67 mm−1 |
α = 100.539 (7)° | T = 299 K |
β = 94.205 (7)° | Block, colourless |
γ = 96.145 (7)° | 0.35 × 0.25 × 0.20 mm |
V = 2253.5 (3) Å3 |
Kuma KM-4-CCD diffractometer | 6028 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.046 |
Graphite monochromator | θmax = 25.0°, θmin = 2.7° |
ω scans | h = −10→11 |
12228 measured reflections | k = −11→18 |
7558 independent reflections | l = −18→18 |
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)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.174 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.117P)2 + 0.2921P] where P = (Fo2 + 2Fc2)/3 |
7558 reflections | (Δ/σ)max = 0.001 |
601 parameters | Δρmax = 1.05 e Å−3 |
573 restraints | Δρmin = −0.70 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 0.65692 (4) | 0.65667 (2) | 0.73992 (2) | 0.04930 (18) | |
S1 | 0.80318 (16) | 0.71637 (10) | 0.64086 (10) | 0.0631 (4) | |
S2 | 0.56972 (16) | 0.65531 (12) | 0.88081 (9) | 0.0671 (4) | |
Si1 | 0.68545 (15) | 0.81089 (9) | 0.60255 (9) | 0.0465 (3) | |
Si2 | 0.75107 (14) | 0.71105 (9) | 0.96091 (9) | 0.0450 (3) | |
O1 | 0.5257 (5) | 0.7854 (4) | 0.6198 (6) | 0.059 (3) | 0.490 (8) |
O2 | 0.7062 (8) | 0.8249 (5) | 0.5074 (4) | 0.063 (3) | 0.490 (8) |
O3 | 0.7297 (7) | 0.9136 (3) | 0.6636 (5) | 0.065 (3) | 0.490 (8) |
C1 | 0.4101 (11) | 0.8384 (8) | 0.6281 (9) | 0.070 (6) | 0.490 (8) |
C2 | 0.2747 (9) | 0.7761 (10) | 0.6081 (13) | 0.105 (6) | 0.490 (8) |
H2A | 0.2682 | 0.7447 | 0.5490 | 0.158* | 0.490 (8) |
H2B | 0.1965 | 0.8099 | 0.6161 | 0.158* | 0.490 (8) |
H2C | 0.2731 | 0.7339 | 0.6463 | 0.158* | 0.490 (8) |
C3 | 0.4161 (18) | 0.8893 (11) | 0.7190 (9) | 0.119 (7) | 0.490 (8) |
H3A | 0.5026 | 0.9289 | 0.7327 | 0.178* | 0.490 (8) |
H3B | 0.4117 | 0.8482 | 0.7583 | 0.178* | 0.490 (8) |
H3C | 0.3379 | 0.9234 | 0.7245 | 0.178* | 0.490 (8) |
C4 | 0.4166 (19) | 0.9015 (11) | 0.5661 (12) | 0.124 (7) | 0.490 (8) |
H4A | 0.5022 | 0.9419 | 0.5800 | 0.186* | 0.490 (8) |
H4B | 0.3374 | 0.9348 | 0.5705 | 0.186* | 0.490 (8) |
H4C | 0.4145 | 0.8683 | 0.5080 | 0.186* | 0.490 (8) |
C5 | 0.7123 (13) | 0.7689 (7) | 0.4241 (6) | 0.049 (4) | 0.490 (8) |
C6 | 0.688 (2) | 0.8245 (11) | 0.3567 (7) | 0.108 (7) | 0.490 (8) |
H6A | 0.7597 | 0.8749 | 0.3662 | 0.163* | 0.490 (8) |
H6B | 0.5972 | 0.8452 | 0.3607 | 0.163* | 0.490 (8) |
H6C | 0.6913 | 0.7892 | 0.3001 | 0.163* | 0.490 (8) |
C7 | 0.8532 (12) | 0.7365 (10) | 0.4196 (10) | 0.090 (5) | 0.490 (8) |
H7A | 0.9251 | 0.7867 | 0.4279 | 0.136* | 0.490 (8) |
H7B | 0.8570 | 0.6995 | 0.3638 | 0.136* | 0.490 (8) |
H7C | 0.8683 | 0.7024 | 0.4642 | 0.136* | 0.490 (8) |
C8 | 0.6005 (15) | 0.6905 (8) | 0.4126 (10) | 0.094 (5) | 0.490 (8) |
H8A | 0.5097 | 0.7112 | 0.4150 | 0.141* | 0.490 (8) |
H8B | 0.6159 | 0.6575 | 0.4580 | 0.141* | 0.490 (8) |
H8C | 0.6043 | 0.6524 | 0.3574 | 0.141* | 0.490 (8) |
C9 | 0.8463 (13) | 0.9822 (8) | 0.6675 (8) | 0.076 (9) | 0.490 (8) |
C10 | 0.9766 (11) | 0.9410 (13) | 0.6471 (14) | 0.098 (7) | 0.490 (8) |
H10A | 0.9640 | 0.9072 | 0.5888 | 0.148* | 0.490 (8) |
H10B | 0.9954 | 0.9021 | 0.6868 | 0.148* | 0.490 (8) |
H10C | 1.0545 | 0.9871 | 0.6525 | 0.148* | 0.490 (8) |
C11 | 0.812 (2) | 1.0401 (10) | 0.6042 (11) | 0.101 (6) | 0.490 (8) |
H11A | 0.8006 | 1.0051 | 0.5464 | 0.151* | 0.490 (8) |
H11B | 0.8871 | 1.0879 | 0.6086 | 0.151* | 0.490 (8) |
H11C | 0.7261 | 1.0646 | 0.6168 | 0.151* | 0.490 (8) |
C12 | 0.8659 (19) | 1.0355 (10) | 0.7590 (8) | 0.125 (7) | 0.490 (8) |
H12A | 0.7818 | 1.0620 | 0.7720 | 0.187* | 0.490 (8) |
H12B | 0.9437 | 1.0816 | 0.7643 | 0.187* | 0.490 (8) |
H12C | 0.8846 | 0.9967 | 0.7988 | 0.187* | 0.490 (8) |
O1' | 0.5459 (6) | 0.8123 (4) | 0.6532 (4) | 0.046 (2) | 0.510 (8) |
O2' | 0.6193 (7) | 0.7748 (4) | 0.4985 (3) | 0.062 (2) | 0.510 (8) |
O3' | 0.7671 (6) | 0.9055 (3) | 0.6060 (5) | 0.062 (2) | 0.510 (8) |
C1' | 0.4142 (10) | 0.8489 (7) | 0.6483 (8) | 0.059 (5) | 0.510 (8) |
C2' | 0.3160 (12) | 0.7910 (10) | 0.5754 (9) | 0.097 (6) | 0.510 (8) |
H2'A | 0.3565 | 0.7908 | 0.5214 | 0.146* | 0.510 (8) |
H2'B | 0.2271 | 0.8143 | 0.5727 | 0.146* | 0.510 (8) |
H2'C | 0.3019 | 0.7310 | 0.5858 | 0.146* | 0.510 (8) |
C3' | 0.3520 (14) | 0.8487 (11) | 0.7319 (8) | 0.105 (6) | 0.510 (8) |
H3'A | 0.4138 | 0.8862 | 0.7781 | 0.157* | 0.510 (8) |
H3'B | 0.3396 | 0.7888 | 0.7426 | 0.157* | 0.510 (8) |
H3'C | 0.2623 | 0.8710 | 0.7291 | 0.157* | 0.510 (8) |
C4' | 0.4397 (14) | 0.9411 (6) | 0.6304 (11) | 0.096 (5) | 0.510 (8) |
H4'A | 0.5018 | 0.9781 | 0.6768 | 0.145* | 0.510 (8) |
H4'B | 0.3518 | 0.9653 | 0.6262 | 0.145* | 0.510 (8) |
H4'C | 0.4819 | 0.9393 | 0.5768 | 0.145* | 0.510 (8) |
C5' | 0.6748 (14) | 0.7625 (9) | 0.4153 (6) | 0.071 (5) | 0.510 (8) |
C6' | 0.621 (2) | 0.8301 (13) | 0.3671 (9) | 0.124 (7) | 0.510 (8) |
H6'A | 0.6542 | 0.8892 | 0.3988 | 0.186* | 0.510 (8) |
H6'B | 0.5202 | 0.8217 | 0.3608 | 0.186* | 0.510 (8) |
H6'C | 0.6555 | 0.8226 | 0.3107 | 0.186* | 0.510 (8) |
C7' | 0.8318 (12) | 0.7753 (14) | 0.4264 (11) | 0.128 (8) | 0.510 (8) |
H7'A | 0.8644 | 0.8349 | 0.4570 | 0.193* | 0.510 (8) |
H7'B | 0.8673 | 0.7662 | 0.3704 | 0.193* | 0.510 (8) |
H7'C | 0.8648 | 0.7331 | 0.4588 | 0.193* | 0.510 (8) |
C8' | 0.623 (2) | 0.6702 (9) | 0.3672 (10) | 0.130 (8) | 0.510 (8) |
H8'A | 0.6579 | 0.6274 | 0.3981 | 0.195* | 0.510 (8) |
H8'B | 0.6548 | 0.6619 | 0.3103 | 0.195* | 0.510 (8) |
H8'C | 0.5215 | 0.6618 | 0.3622 | 0.195* | 0.510 (8) |
C9' | 0.8571 (11) | 0.9726 (8) | 0.6674 (7) | 0.067 (7) | 0.510 (8) |
C10' | 1.0061 (9) | 0.9560 (12) | 0.6608 (11) | 0.083 (5) | 0.510 (8) |
H10D | 1.0310 | 0.9595 | 0.6034 | 0.125* | 0.510 (8) |
H10E | 1.0172 | 0.8975 | 0.6721 | 0.125* | 0.510 (8) |
H10F | 1.0662 | 1.0001 | 0.7025 | 0.125* | 0.510 (8) |
C11' | 0.834 (2) | 1.0624 (6) | 0.6484 (10) | 0.107 (6) | 0.510 (8) |
H11D | 0.8590 | 1.0660 | 0.5911 | 0.161* | 0.510 (8) |
H11E | 0.8913 | 1.1081 | 0.6900 | 0.161* | 0.510 (8) |
H11F | 0.7365 | 1.0706 | 0.6519 | 0.161* | 0.510 (8) |
C12' | 0.8164 (14) | 0.9668 (9) | 0.7572 (6) | 0.085 (4) | 0.510 (8) |
H12D | 0.7200 | 0.9773 | 0.7609 | 0.128* | 0.510 (8) |
H12E | 0.8759 | 1.0110 | 0.7993 | 0.128* | 0.510 (8) |
H12F | 0.8275 | 0.9084 | 0.7686 | 0.128* | 0.510 (8) |
O4 | 0.8714 (4) | 0.7347 (4) | 0.9006 (3) | 0.0787 (14) | |
O5 | 0.8141 (5) | 0.6416 (3) | 1.0155 (3) | 0.0854 (14) | |
O6 | 0.7266 (5) | 0.7919 (3) | 1.0351 (3) | 0.0902 (15) | |
C13 | 1.0216 (7) | 0.7565 (6) | 0.9126 (5) | 0.082 (2) | |
C14 | 1.0747 (12) | 0.7846 (10) | 1.0059 (8) | 0.160 (4) | |
H14A | 1.0330 | 0.8363 | 1.0310 | 0.240* | |
H14B | 1.1753 | 0.7988 | 1.0111 | 0.240* | |
H14C | 1.0502 | 0.7368 | 1.0359 | 0.240* | |
C15 | 1.0476 (13) | 0.8320 (8) | 0.8658 (8) | 0.157 (5) | |
H15A | 1.0108 | 0.8130 | 0.8061 | 0.235* | |
H15B | 1.1470 | 0.8503 | 0.8690 | 0.235* | |
H15C | 1.0016 | 0.8813 | 0.8922 | 0.235* | |
C16 | 1.0766 (15) | 0.6780 (10) | 0.8672 (11) | 0.193 (6) | |
H16A | 1.0384 | 0.6651 | 0.8076 | 0.290* | |
H16B | 1.0503 | 0.6279 | 0.8938 | 0.290* | |
H16C | 1.1774 | 0.6893 | 0.8703 | 0.290* | |
C17 | 0.7669 (7) | 0.5892 (5) | 1.0747 (4) | 0.0692 (16) | |
C18 | 0.6301 (9) | 0.6082 (6) | 1.1069 (6) | 0.102 (3) | |
H18A | 0.6392 | 0.6682 | 1.1395 | 0.153* | |
H18B | 0.6022 | 0.5670 | 1.1436 | 0.153* | |
H18C | 0.5602 | 0.6016 | 1.0586 | 0.153* | |
C19 | 0.8797 (12) | 0.5996 (8) | 1.1457 (6) | 0.138 (4) | |
H19A | 0.8921 | 0.6601 | 1.1773 | 0.207* | |
H19B | 0.9659 | 0.5859 | 1.1220 | 0.207* | |
H19C | 0.8547 | 0.5597 | 1.1840 | 0.207* | |
C20 | 0.7451 (14) | 0.4938 (7) | 1.0226 (8) | 0.147 (4) | |
H20A | 0.6693 | 0.4880 | 0.9778 | 0.220* | |
H20B | 0.7223 | 0.4529 | 1.0604 | 0.220* | |
H20C | 0.8299 | 0.4805 | 0.9968 | 0.220* | |
C21 | 0.6575 (9) | 0.8700 (4) | 1.0408 (5) | 0.086 (2) | |
C22 | 0.6728 (16) | 0.9066 (8) | 0.9616 (9) | 0.163 (5) | |
H22A | 0.7710 | 0.9212 | 0.9556 | 0.245* | |
H22B | 0.6268 | 0.9596 | 0.9654 | 0.245* | |
H22C | 0.6307 | 0.8631 | 0.9122 | 0.245* | |
C23 | 0.5090 (12) | 0.8449 (8) | 1.0570 (9) | 0.152 (4) | |
H23A | 0.4613 | 0.8045 | 1.0070 | 0.228* | |
H23B | 0.4624 | 0.8976 | 1.0680 | 0.228* | |
H23C | 0.5075 | 0.8164 | 1.1064 | 0.228* | |
C24 | 0.7355 (16) | 0.9323 (8) | 1.1168 (9) | 0.182 (5) | |
H24A | 0.8318 | 0.9454 | 1.1055 | 0.273* | |
H24B | 0.7324 | 0.9052 | 1.1671 | 0.273* | |
H24C | 0.6929 | 0.9867 | 1.1271 | 0.273* | |
O7 | 0.7443 (5) | 0.5108 (3) | 0.7116 (3) | 0.0715 (11) | |
N2 | 0.7519 (5) | 0.3743 (3) | 0.7467 (3) | 0.0661 (13) | |
C25 | 0.7198 (7) | 0.4561 (4) | 0.7586 (4) | 0.0673 (15) | |
H25A | 0.6739 | 0.4749 | 0.8075 | 0.081* | |
C26 | 0.8238 (9) | 0.3412 (5) | 0.6725 (5) | 0.093 (2) | |
H26A | 0.8560 | 0.3900 | 0.6454 | 0.139* | |
H26B | 0.7604 | 0.2980 | 0.6317 | 0.139* | |
H26C | 0.9030 | 0.3136 | 0.6908 | 0.139* | |
C27 | 0.7149 (10) | 0.3139 (5) | 0.8030 (6) | 0.099 (2) | |
H27A | 0.6435 | 0.3360 | 0.8379 | 0.148* | |
H27B | 0.7966 | 0.3090 | 0.8400 | 0.148* | |
H27C | 0.6796 | 0.2562 | 0.7689 | 0.148* | |
N1 | 0.4323 (9) | 0.5924 (9) | 0.6677 (7) | 0.055 (5) | 0.50 |
C28 | 0.4136 (8) | 0.5709 (9) | 0.5776 (7) | 0.042 (3) | 0.50 |
H28 | 0.4911 | 0.5737 | 0.5456 | 0.051* | 0.50 |
C29 | 0.2791 (9) | 0.5450 (8) | 0.5354 (5) | 0.049 (3) | 0.50 |
H29 | 0.2666 | 0.5306 | 0.4751 | 0.059* | 0.50 |
C30 | 0.1633 (8) | 0.5408 (5) | 0.5833 (4) | 0.053 (3) | 0.50 |
C31 | 0.1820 (10) | 0.5623 (8) | 0.6734 (4) | 0.081 (5) | 0.50 |
H31 | 0.1045 | 0.5595 | 0.7054 | 0.098* | 0.50 |
C32 | 0.3165 (11) | 0.5881 (10) | 0.7156 (5) | 0.087 (6) | 0.50 |
H32 | 0.3290 | 0.6026 | 0.7759 | 0.105* | 0.50 |
C33 | 0.0178 (10) | 0.5147 (7) | 0.5411 (4) | 0.061 (3) | 0.50 |
H33 | −0.0549 | 0.5198 | 0.5770 | 0.073* | 0.50 |
N1' | 0.4453 (7) | 0.5871 (9) | 0.6562 (6) | 0.050 (5) | 0.50 |
C28' | 0.4480 (6) | 0.5741 (10) | 0.5667 (7) | 0.065 (5) | 0.50 |
H28' | 0.5324 | 0.5855 | 0.5429 | 0.077* | 0.50 |
C29' | 0.3244 (7) | 0.5439 (8) | 0.5127 (5) | 0.046 (3) | 0.50 |
H29' | 0.3262 | 0.5352 | 0.4527 | 0.055* | 0.50 |
C30' | 0.1983 (6) | 0.5268 (4) | 0.5482 (4) | 0.037 (2) | 0.50 |
C31' | 0.1956 (7) | 0.5398 (6) | 0.6378 (4) | 0.051 (3) | 0.50 |
H31' | 0.1112 | 0.5283 | 0.6616 | 0.061* | 0.50 |
C32' | 0.3192 (9) | 0.5700 (8) | 0.6918 (4) | 0.045 (3) | 0.50 |
H32' | 0.3174 | 0.5787 | 0.7517 | 0.053* | 0.50 |
C33' | 0.0662 (5) | 0.4951 (6) | 0.4900 (5) | 0.042 (2) | 0.50 |
H33' | 0.0760 | 0.4656 | 0.4341 | 0.051* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0494 (3) | 0.0535 (3) | 0.0418 (3) | 0.00215 (17) | −0.00036 (16) | 0.00513 (16) |
S1 | 0.0621 (9) | 0.0715 (9) | 0.0692 (9) | 0.0282 (7) | 0.0222 (7) | 0.0305 (8) |
S2 | 0.0573 (8) | 0.0909 (11) | 0.0414 (8) | −0.0184 (8) | −0.0010 (6) | 0.0006 (7) |
Si1 | 0.0477 (8) | 0.0460 (7) | 0.0484 (8) | 0.0086 (6) | 0.0116 (6) | 0.0117 (6) |
Si2 | 0.0442 (7) | 0.0490 (7) | 0.0390 (7) | 0.0015 (6) | 0.0027 (5) | 0.0042 (6) |
O1 | 0.053 (5) | 0.025 (4) | 0.095 (8) | 0.004 (3) | 0.026 (5) | −0.006 (5) |
O2 | 0.081 (7) | 0.059 (5) | 0.058 (5) | 0.016 (5) | 0.018 (4) | 0.023 (4) |
O3 | 0.068 (5) | 0.051 (4) | 0.071 (6) | 0.005 (4) | 0.020 (5) | −0.003 (4) |
C1 | 0.063 (9) | 0.063 (9) | 0.084 (9) | 0.015 (7) | 0.009 (7) | 0.006 (7) |
C2 | 0.080 (9) | 0.096 (9) | 0.139 (12) | 0.016 (7) | 0.024 (9) | 0.012 (8) |
C3 | 0.101 (10) | 0.138 (11) | 0.114 (11) | 0.034 (9) | 0.025 (9) | −0.003 (9) |
C4 | 0.120 (11) | 0.120 (10) | 0.143 (12) | 0.050 (9) | 0.011 (9) | 0.033 (9) |
C5 | 0.048 (6) | 0.065 (7) | 0.036 (6) | 0.008 (5) | 0.009 (5) | 0.014 (5) |
C6 | 0.123 (11) | 0.105 (10) | 0.110 (10) | 0.025 (8) | 0.014 (8) | 0.048 (8) |
C7 | 0.092 (9) | 0.098 (9) | 0.091 (9) | 0.036 (7) | 0.034 (7) | 0.019 (7) |
C8 | 0.104 (9) | 0.079 (8) | 0.091 (9) | −0.006 (7) | 0.013 (8) | 0.004 (7) |
C9 | 0.083 (13) | 0.054 (10) | 0.088 (13) | −0.006 (8) | −0.008 (8) | 0.020 (8) |
C10 | 0.079 (9) | 0.089 (10) | 0.115 (11) | −0.026 (8) | −0.007 (8) | 0.016 (8) |
C11 | 0.106 (10) | 0.092 (9) | 0.107 (10) | 0.002 (8) | 0.000 (8) | 0.035 (8) |
C12 | 0.127 (11) | 0.107 (10) | 0.129 (11) | 0.006 (9) | 0.004 (9) | 0.001 (9) |
O1' | 0.054 (5) | 0.031 (4) | 0.052 (5) | 0.011 (3) | 0.018 (3) | −0.003 (4) |
O2' | 0.058 (5) | 0.074 (5) | 0.049 (4) | 0.003 (4) | 0.013 (4) | 0.001 (4) |
O3' | 0.054 (5) | 0.060 (4) | 0.072 (6) | −0.001 (4) | 0.011 (4) | 0.012 (4) |
C1' | 0.055 (8) | 0.050 (7) | 0.073 (8) | 0.022 (6) | 0.024 (6) | −0.007 (6) |
C2' | 0.086 (9) | 0.097 (9) | 0.111 (10) | 0.036 (8) | 0.014 (8) | 0.010 (8) |
C3' | 0.100 (9) | 0.125 (10) | 0.096 (9) | 0.034 (8) | 0.037 (8) | 0.017 (8) |
C4' | 0.088 (8) | 0.069 (7) | 0.137 (10) | 0.027 (6) | 0.019 (8) | 0.018 (7) |
C5' | 0.071 (9) | 0.084 (9) | 0.055 (8) | 0.000 (7) | 0.004 (6) | 0.009 (7) |
C6' | 0.160 (13) | 0.122 (11) | 0.111 (11) | 0.043 (9) | 0.020 (9) | 0.061 (9) |
C7' | 0.129 (12) | 0.151 (13) | 0.112 (11) | 0.017 (10) | 0.049 (9) | 0.028 (9) |
C8' | 0.145 (12) | 0.114 (11) | 0.125 (11) | 0.010 (9) | 0.044 (9) | −0.002 (9) |
C9' | 0.059 (10) | 0.055 (9) | 0.082 (11) | 0.001 (7) | −0.002 (7) | 0.007 (7) |
C10' | 0.053 (7) | 0.078 (9) | 0.108 (10) | −0.008 (7) | 0.003 (7) | 0.005 (7) |
C11' | 0.115 (10) | 0.083 (9) | 0.120 (11) | 0.002 (8) | −0.002 (9) | 0.021 (8) |
C12' | 0.079 (8) | 0.079 (7) | 0.093 (8) | 0.010 (6) | 0.004 (7) | 0.006 (6) |
O4 | 0.049 (2) | 0.130 (4) | 0.063 (3) | 0.000 (2) | 0.0094 (19) | 0.038 (3) |
O5 | 0.075 (3) | 0.103 (3) | 0.093 (3) | 0.009 (3) | 0.012 (3) | 0.058 (3) |
O6 | 0.087 (3) | 0.077 (3) | 0.088 (3) | 0.016 (3) | −0.013 (3) | −0.027 (3) |
C13 | 0.049 (3) | 0.110 (5) | 0.096 (5) | 0.004 (3) | 0.017 (3) | 0.041 (4) |
C14 | 0.101 (6) | 0.241 (10) | 0.134 (8) | −0.028 (7) | −0.015 (6) | 0.063 (7) |
C15 | 0.147 (8) | 0.157 (8) | 0.169 (9) | −0.037 (7) | 0.013 (7) | 0.074 (7) |
C16 | 0.147 (9) | 0.187 (10) | 0.245 (11) | 0.060 (8) | 0.025 (8) | 0.017 (9) |
C17 | 0.064 (4) | 0.088 (4) | 0.061 (4) | 0.008 (3) | 0.010 (3) | 0.028 (3) |
C18 | 0.096 (5) | 0.130 (6) | 0.094 (5) | 0.021 (5) | 0.034 (4) | 0.042 (5) |
C19 | 0.130 (7) | 0.192 (8) | 0.096 (6) | −0.010 (6) | −0.020 (5) | 0.067 (6) |
C20 | 0.153 (8) | 0.122 (7) | 0.165 (8) | 0.002 (6) | 0.029 (7) | 0.029 (6) |
C21 | 0.103 (5) | 0.058 (3) | 0.096 (5) | 0.021 (3) | 0.019 (4) | 0.001 (3) |
C22 | 0.201 (10) | 0.138 (8) | 0.172 (9) | 0.072 (7) | 0.024 (8) | 0.052 (7) |
C23 | 0.124 (7) | 0.133 (7) | 0.203 (9) | 0.043 (6) | 0.047 (7) | 0.014 (7) |
C24 | 0.206 (10) | 0.136 (8) | 0.172 (9) | 0.006 (7) | 0.022 (8) | −0.050 (7) |
O7 | 0.096 (3) | 0.060 (2) | 0.066 (3) | 0.023 (2) | 0.015 (2) | 0.020 (2) |
N2 | 0.068 (3) | 0.059 (3) | 0.074 (3) | 0.016 (2) | 0.006 (2) | 0.019 (2) |
C25 | 0.067 (4) | 0.066 (3) | 0.068 (4) | 0.013 (3) | 0.009 (3) | 0.007 (3) |
C26 | 0.111 (5) | 0.088 (4) | 0.086 (5) | 0.041 (4) | 0.015 (4) | 0.016 (4) |
C27 | 0.109 (5) | 0.083 (4) | 0.117 (6) | 0.020 (4) | 0.030 (5) | 0.041 (4) |
N1 | 0.052 (8) | 0.063 (8) | 0.050 (7) | 0.016 (6) | −0.013 (6) | 0.009 (6) |
C28 | 0.038 (5) | 0.051 (6) | 0.037 (6) | 0.007 (5) | 0.002 (5) | 0.008 (5) |
C29 | 0.044 (7) | 0.057 (6) | 0.043 (6) | −0.007 (6) | 0.001 (6) | 0.010 (5) |
C30 | 0.044 (6) | 0.063 (6) | 0.049 (7) | 0.001 (5) | −0.003 (5) | 0.009 (6) |
C31 | 0.071 (8) | 0.091 (9) | 0.076 (9) | −0.004 (7) | 0.009 (7) | 0.007 (7) |
C32 | 0.078 (9) | 0.087 (9) | 0.083 (9) | −0.021 (7) | −0.014 (7) | 0.007 (8) |
C33 | 0.063 (7) | 0.067 (6) | 0.054 (6) | 0.007 (5) | 0.005 (6) | 0.015 (5) |
N1' | 0.048 (7) | 0.048 (7) | 0.045 (7) | −0.008 (5) | 0.002 (6) | −0.004 (5) |
C28' | 0.048 (6) | 0.067 (8) | 0.070 (9) | −0.007 (6) | −0.012 (6) | 0.007 (6) |
C29' | 0.032 (6) | 0.064 (6) | 0.043 (6) | 0.012 (5) | 0.002 (5) | 0.008 (5) |
C30' | 0.039 (6) | 0.038 (5) | 0.027 (5) | −0.003 (4) | −0.003 (4) | −0.003 (4) |
C31' | 0.038 (5) | 0.059 (6) | 0.049 (7) | −0.002 (4) | −0.005 (5) | 0.006 (6) |
C32' | 0.038 (6) | 0.056 (6) | 0.032 (5) | −0.006 (4) | −0.006 (4) | −0.004 (4) |
C33' | 0.041 (5) | 0.053 (5) | 0.028 (5) | 0.008 (4) | −0.007 (4) | −0.004 (4) |
Cd1—N1' | 2.371 (6) | C10'—H10D | 0.9600 |
Cd1—N1 | 2.384 (7) | C10'—H10E | 0.9600 |
Cd1—S1 | 2.4098 (15) | C10'—H10F | 0.9600 |
Cd1—S2 | 2.4304 (15) | C11'—H11D | 0.9600 |
Cd1—O7 | 2.449 (4) | C11'—H11E | 0.9600 |
S1—Si1 | 2.076 (2) | C11'—H11F | 0.9600 |
S2—Si2 | 2.0768 (19) | C12'—H12D | 0.9600 |
Si1—O3' | 1.563 (5) | C12'—H12E | 0.9600 |
Si1—O2 | 1.576 (5) | C12'—H12F | 0.9600 |
Si1—O1 | 1.595 (5) | O4—C13 | 1.434 (8) |
Si1—O1' | 1.607 (5) | O5—C17 | 1.406 (7) |
Si1—O3 | 1.682 (5) | O6—C21 | 1.422 (9) |
Si1—O2' | 1.684 (5) | C13—C16 | 1.454 (15) |
Si2—O6 | 1.590 (4) | C13—C14 | 1.488 (13) |
Si2—O4 | 1.601 (4) | C13—C15 | 1.491 (12) |
Si2—O5 | 1.623 (5) | C14—H14A | 0.9600 |
O1—C1 | 1.443 (8) | C14—H14B | 0.9600 |
O2—C5 | 1.439 (8) | C14—H14C | 0.9600 |
O3—C9 | 1.439 (9) | C15—H15A | 0.9600 |
C1—C3 | 1.493 (10) | C15—H15B | 0.9600 |
C1—C4 | 1.495 (10) | C15—H15C | 0.9600 |
C1—C2 | 1.505 (10) | C16—H16A | 0.9600 |
C2—H2A | 0.9600 | C16—H16B | 0.9600 |
C2—H2B | 0.9600 | C16—H16C | 0.9600 |
C2—H2C | 0.9600 | C17—C19 | 1.471 (11) |
C3—H3A | 0.9600 | C17—C18 | 1.479 (10) |
C3—H3B | 0.9600 | C17—C20 | 1.526 (13) |
C3—H3C | 0.9600 | C18—H18A | 0.9600 |
C4—H4A | 0.9600 | C18—H18B | 0.9600 |
C4—H4B | 0.9600 | C18—H18C | 0.9600 |
C4—H4C | 0.9600 | C19—H19A | 0.9600 |
C5—C7 | 1.491 (10) | C19—H19B | 0.9600 |
C5—C8 | 1.498 (10) | C19—H19C | 0.9600 |
C5—C6 | 1.500 (9) | C20—H20A | 0.9600 |
C6—H6A | 0.9600 | C20—H20B | 0.9600 |
C6—H6B | 0.9600 | C20—H20C | 0.9600 |
C6—H6C | 0.9600 | C21—C22 | 1.469 (14) |
C7—H7A | 0.9600 | C21—C24 | 1.485 (14) |
C7—H7B | 0.9600 | C21—C23 | 1.488 (13) |
C7—H7C | 0.9600 | C22—H22A | 0.9600 |
C8—H8A | 0.9600 | C22—H22B | 0.9600 |
C8—H8B | 0.9600 | C22—H22C | 0.9600 |
C8—H8C | 0.9600 | C23—H23A | 0.9600 |
C9—C10 | 1.490 (10) | C23—H23B | 0.9600 |
C9—C11 | 1.494 (10) | C23—H23C | 0.9600 |
C9—C12 | 1.507 (10) | C24—H24A | 0.9600 |
C10—H10A | 0.9600 | C24—H24B | 0.9600 |
C10—H10B | 0.9600 | C24—H24C | 0.9600 |
C10—H10C | 0.9600 | O7—C25 | 1.230 (7) |
C11—H11A | 0.9600 | N2—C25 | 1.307 (8) |
C11—H11B | 0.9600 | N2—C27 | 1.431 (8) |
C11—H11C | 0.9600 | N2—C26 | 1.441 (9) |
C12—H12A | 0.9600 | C25—H25A | 0.9300 |
C12—H12B | 0.9600 | C26—H26A | 0.9600 |
C12—H12C | 0.9600 | C26—H26B | 0.9600 |
O1'—C1' | 1.438 (8) | C26—H26C | 0.9600 |
O2'—C5' | 1.438 (9) | C27—H27A | 0.9600 |
O3'—C9' | 1.436 (8) | C27—H27B | 0.9600 |
C1'—C3' | 1.485 (10) | C27—H27C | 0.9600 |
C1'—C4' | 1.490 (9) | N1—C28 | 1.3900 |
C1'—C2' | 1.511 (10) | N1—C32 | 1.3900 |
C2'—H2'A | 0.9600 | C28—C29 | 1.3900 |
C2'—H2'B | 0.9600 | C28—H28 | 0.9300 |
C2'—H2'C | 0.9600 | C29—C30 | 1.3900 |
C3'—H3'A | 0.9600 | C29—H29 | 0.9300 |
C3'—H3'B | 0.9600 | C30—C31 | 1.3900 |
C3'—H3'C | 0.9600 | C30—C33 | 1.482 (7) |
C4'—H4'A | 0.9600 | C31—C32 | 1.3900 |
C4'—H4'B | 0.9600 | C31—H31 | 0.9300 |
C4'—H4'C | 0.9600 | C32—H32 | 0.9300 |
C5'—C7' | 1.491 (10) | C33—C33i | 1.297 (10) |
C5'—C8' | 1.493 (10) | C33—H33 | 0.9300 |
C5'—C6' | 1.504 (10) | N1'—C28' | 1.3900 |
C6'—H6'A | 0.9600 | N1'—C32' | 1.3900 |
C6'—H6'B | 0.9600 | C28'—C29' | 1.3900 |
C6'—H6'C | 0.9600 | C28'—H28' | 0.9300 |
C7'—H7'A | 0.9600 | C29'—C30' | 1.3900 |
C7'—H7'B | 0.9600 | C29'—H29' | 0.9300 |
C7'—H7'C | 0.9600 | C30'—C31' | 1.3900 |
C8'—H8'A | 0.9600 | C30'—C33' | 1.489 (6) |
C8'—H8'B | 0.9600 | C31'—C32' | 1.3900 |
C8'—H8'C | 0.9600 | C31'—H31' | 0.9300 |
C9'—C10' | 1.485 (10) | C32'—H32' | 0.9300 |
C9'—C11' | 1.497 (10) | C33'—C33'i | 1.347 (10) |
C9'—C12' | 1.511 (10) | C33'—H33' | 0.9300 |
N1'—Cd1—N1 | 5.7 (5) | H8'A—C8'—H8'C | 109.5 |
N1'—Cd1—S1 | 106.2 (3) | H8'B—C8'—H8'C | 109.5 |
N1—Cd1—S1 | 110.5 (3) | O3'—C9'—C10' | 109.4 (8) |
N1'—Cd1—S2 | 96.2 (3) | O3'—C9'—C11' | 108.4 (8) |
N1—Cd1—S2 | 91.1 (3) | C10'—C9'—C11' | 111.4 (8) |
S1—Cd1—S2 | 154.11 (6) | O3'—C9'—C12' | 108.2 (7) |
N1'—Cd1—O7 | 87.3 (3) | C10'—C9'—C12' | 110.0 (8) |
N1—Cd1—O7 | 90.7 (3) | C11'—C9'—C12' | 109.3 (8) |
S1—Cd1—O7 | 93.35 (11) | C9'—C10'—H10D | 109.5 |
S2—Cd1—O7 | 100.64 (11) | C9'—C10'—H10E | 109.5 |
Si1—S1—Cd1 | 101.80 (7) | H10D—C10'—H10E | 109.5 |
Si2—S2—Cd1 | 99.78 (7) | C9'—C10'—H10F | 109.5 |
O3'—Si1—O2 | 70.6 (3) | H10D—C10'—H10F | 109.5 |
O3'—Si1—O1 | 128.7 (3) | H10E—C10'—H10F | 109.5 |
O2—Si1—O1 | 114.5 (3) | C9'—C11'—H11D | 109.5 |
O3'—Si1—O1' | 114.0 (3) | C9'—C11'—H11E | 109.5 |
O2—Si1—O1' | 129.5 (3) | H11D—C11'—H11E | 109.5 |
O1—Si1—O1' | 22.0 (3) | C9'—C11'—H11F | 109.5 |
O3'—Si1—O3 | 35.3 (3) | H11D—C11'—H11F | 109.5 |
O2—Si1—O3 | 103.8 (3) | H11E—C11'—H11F | 109.5 |
O1—Si1—O3 | 103.8 (3) | C9'—C12'—H12D | 109.5 |
O1'—Si1—O3 | 83.8 (3) | C9'—C12'—H12E | 109.5 |
O3'—Si1—O2' | 105.6 (3) | H12D—C12'—H12E | 109.5 |
O2—Si1—O2' | 37.6 (3) | C9'—C12'—H12F | 109.5 |
O1—Si1—O2' | 82.2 (4) | H12D—C12'—H12F | 109.5 |
O1'—Si1—O2' | 102.5 (3) | H12E—C12'—H12F | 109.5 |
O3—Si1—O2' | 132.7 (3) | C13—O4—Si2 | 135.4 (4) |
O3'—Si1—S1 | 116.0 (2) | C17—O5—Si2 | 137.3 (4) |
O2—Si1—S1 | 113.2 (2) | C21—O6—Si2 | 136.7 (5) |
O1—Si1—S1 | 108.12 (19) | O4—C13—C16 | 105.0 (8) |
O1'—Si1—S1 | 108.70 (18) | O4—C13—C14 | 112.2 (7) |
O3—Si1—S1 | 113.0 (2) | C16—C13—C14 | 114.8 (10) |
O2'—Si1—S1 | 109.1 (2) | O4—C13—C15 | 103.5 (7) |
O6—Si2—O4 | 114.4 (3) | C16—C13—C15 | 109.9 (10) |
O6—Si2—O5 | 102.7 (3) | C14—C13—C15 | 110.7 (9) |
O4—Si2—O5 | 104.9 (2) | C13—C14—H14A | 109.5 |
O6—Si2—S2 | 113.5 (2) | C13—C14—H14B | 109.5 |
O4—Si2—S2 | 107.96 (18) | H14A—C14—H14B | 109.5 |
O5—Si2—S2 | 112.9 (2) | C13—C14—H14C | 109.5 |
C1—O1—Si1 | 131.0 (6) | H14A—C14—H14C | 109.5 |
C5—O2—Si1 | 136.7 (6) | H14B—C14—H14C | 109.5 |
C9—O3—Si1 | 133.6 (7) | C13—C15—H15A | 109.5 |
O1—C1—C3 | 109.8 (8) | C13—C15—H15B | 109.5 |
O1—C1—C4 | 110.0 (8) | H15A—C15—H15B | 109.5 |
C3—C1—C4 | 110.1 (9) | C13—C15—H15C | 109.5 |
O1—C1—C2 | 108.2 (7) | H15A—C15—H15C | 109.5 |
C3—C1—C2 | 108.8 (8) | H15B—C15—H15C | 109.5 |
C4—C1—C2 | 109.8 (9) | C13—C16—H16A | 109.5 |
C1—C2—H2A | 109.5 | C13—C16—H16B | 109.5 |
C1—C2—H2B | 109.5 | H16A—C16—H16B | 109.5 |
H2A—C2—H2B | 109.5 | C13—C16—H16C | 109.5 |
C1—C2—H2C | 109.5 | H16A—C16—H16C | 109.5 |
H2A—C2—H2C | 109.5 | H16B—C16—H16C | 109.5 |
H2B—C2—H2C | 109.5 | O5—C17—C19 | 107.6 (6) |
C1—C3—H3A | 109.5 | O5—C17—C18 | 114.6 (6) |
C1—C3—H3B | 109.5 | C19—C17—C18 | 112.3 (7) |
H3A—C3—H3B | 109.5 | O5—C17—C20 | 104.3 (7) |
C1—C3—H3C | 109.5 | C19—C17—C20 | 110.8 (9) |
H3A—C3—H3C | 109.5 | C18—C17—C20 | 107.0 (8) |
H3B—C3—H3C | 109.5 | C17—C18—H18A | 109.5 |
C1—C4—H4A | 109.5 | C17—C18—H18B | 109.5 |
C1—C4—H4B | 109.5 | H18A—C18—H18B | 109.5 |
H4A—C4—H4B | 109.5 | C17—C18—H18C | 109.5 |
C1—C4—H4C | 109.5 | H18A—C18—H18C | 109.5 |
H4A—C4—H4C | 109.5 | H18B—C18—H18C | 109.5 |
H4B—C4—H4C | 109.5 | C17—C19—H19A | 109.5 |
O2—C5—C7 | 109.8 (8) | C17—C19—H19B | 109.5 |
O2—C5—C8 | 108.9 (7) | H19A—C19—H19B | 109.5 |
C7—C5—C8 | 109.4 (8) | C17—C19—H19C | 109.5 |
O2—C5—C6 | 107.2 (7) | H19A—C19—H19C | 109.5 |
C7—C5—C6 | 110.5 (8) | H19B—C19—H19C | 109.5 |
C8—C5—C6 | 111.0 (8) | C17—C20—H20A | 109.5 |
C5—C6—H6A | 109.5 | C17—C20—H20B | 109.5 |
C5—C6—H6B | 109.5 | H20A—C20—H20B | 109.5 |
H6A—C6—H6B | 109.5 | C17—C20—H20C | 109.5 |
C5—C6—H6C | 109.5 | H20A—C20—H20C | 109.5 |
H6A—C6—H6C | 109.5 | H20B—C20—H20C | 109.5 |
H6B—C6—H6C | 109.5 | O6—C21—C22 | 109.2 (7) |
C5—C7—H7A | 109.5 | O6—C21—C24 | 103.8 (8) |
C5—C7—H7B | 109.5 | C22—C21—C24 | 110.2 (10) |
H7A—C7—H7B | 109.5 | O6—C21—C23 | 107.5 (7) |
C5—C7—H7C | 109.5 | C22—C21—C23 | 114.3 (10) |
H7A—C7—H7C | 109.5 | C24—C21—C23 | 111.3 (10) |
H7B—C7—H7C | 109.5 | C21—C22—H22A | 109.5 |
C5—C8—H8A | 109.5 | C21—C22—H22B | 109.5 |
C5—C8—H8B | 109.5 | H22A—C22—H22B | 109.5 |
H8A—C8—H8B | 109.5 | C21—C22—H22C | 109.5 |
C5—C8—H8C | 109.5 | H22A—C22—H22C | 109.5 |
H8A—C8—H8C | 109.5 | H22B—C22—H22C | 109.5 |
H8B—C8—H8C | 109.5 | C21—C23—H23A | 109.5 |
O3—C9—C10 | 110.2 (8) | C21—C23—H23B | 109.5 |
O3—C9—C11 | 109.0 (7) | H23A—C23—H23B | 109.5 |
C10—C9—C11 | 110.3 (9) | C21—C23—H23C | 109.5 |
O3—C9—C12 | 107.0 (7) | H23A—C23—H23C | 109.5 |
C10—C9—C12 | 109.6 (8) | H23B—C23—H23C | 109.5 |
C11—C9—C12 | 110.7 (9) | C21—C24—H24A | 109.5 |
C9—C10—H10A | 109.5 | C21—C24—H24B | 109.5 |
C9—C10—H10B | 109.5 | H24A—C24—H24B | 109.5 |
H10A—C10—H10B | 109.5 | C21—C24—H24C | 109.5 |
C9—C10—H10C | 109.5 | H24A—C24—H24C | 109.5 |
H10A—C10—H10C | 109.5 | H24B—C24—H24C | 109.5 |
H10B—C10—H10C | 109.5 | C25—O7—Cd1 | 120.9 (4) |
C9—C11—H11A | 109.5 | C25—N2—C27 | 122.9 (6) |
C9—C11—H11B | 109.5 | C25—N2—C26 | 119.5 (6) |
H11A—C11—H11B | 109.5 | C27—N2—C26 | 117.5 (6) |
C9—C11—H11C | 109.5 | O7—C25—N2 | 126.5 (6) |
H11A—C11—H11C | 109.5 | O7—C25—H25A | 116.7 |
H11B—C11—H11C | 109.5 | N2—C25—H25A | 116.7 |
C9—C12—H12A | 109.5 | N2—C26—H26A | 109.5 |
C9—C12—H12B | 109.5 | N2—C26—H26B | 109.5 |
H12A—C12—H12B | 109.5 | H26A—C26—H26B | 109.5 |
C9—C12—H12C | 109.5 | N2—C26—H26C | 109.5 |
H12A—C12—H12C | 109.5 | H26A—C26—H26C | 109.5 |
H12B—C12—H12C | 109.5 | H26B—C26—H26C | 109.5 |
C1'—O1'—Si1 | 137.7 (6) | N2—C27—H27A | 109.5 |
C5'—O2'—Si1 | 136.1 (7) | N2—C27—H27B | 109.5 |
C9'—O3'—Si1 | 138.3 (7) | H27A—C27—H27B | 109.5 |
O1'—C1'—C3' | 108.3 (7) | N2—C27—H27C | 109.5 |
O1'—C1'—C4' | 109.3 (7) | H27A—C27—H27C | 109.5 |
C3'—C1'—C4' | 111.4 (8) | H27B—C27—H27C | 109.5 |
O1'—C1'—C2' | 109.1 (7) | C28—N1—C32 | 120.0 |
C3'—C1'—C2' | 109.5 (8) | C28—N1—Cd1 | 120.2 (5) |
C4'—C1'—C2' | 109.3 (8) | C32—N1—Cd1 | 119.2 (5) |
C1'—C2'—H2'A | 109.5 | C29—C28—N1 | 120.0 |
C1'—C2'—H2'B | 109.5 | C29—C28—H28 | 120.0 |
H2'A—C2'—H2'B | 109.5 | N1—C28—H28 | 120.0 |
C1'—C2'—H2'C | 109.5 | C30—C29—C28 | 120.0 |
H2'A—C2'—H2'C | 109.5 | C30—C29—H29 | 120.0 |
H2'B—C2'—H2'C | 109.5 | C28—C29—H29 | 120.0 |
C1'—C3'—H3'A | 109.5 | C31—C30—C29 | 120.0 |
C1'—C3'—H3'B | 109.5 | C31—C30—C33 | 118.1 (4) |
H3'A—C3'—H3'B | 109.5 | C29—C30—C33 | 121.9 (4) |
C1'—C3'—H3'C | 109.5 | C30—C31—C32 | 120.0 |
H3'A—C3'—H3'C | 109.5 | C30—C31—H31 | 120.0 |
H3'B—C3'—H3'C | 109.5 | C32—C31—H31 | 120.0 |
C1'—C4'—H4'A | 109.5 | C31—C32—N1 | 120.0 |
C1'—C4'—H4'B | 109.5 | C31—C32—H32 | 120.0 |
H4'A—C4'—H4'B | 109.5 | N1—C32—H32 | 120.0 |
C1'—C4'—H4'C | 109.5 | C33i—C33—C30 | 126.2 (11) |
H4'A—C4'—H4'C | 109.5 | C33i—C33—H33 | 116.9 |
H4'B—C4'—H4'C | 109.5 | C30—C33—H33 | 116.9 |
O2'—C5'—C7' | 110.4 (8) | C28'—N1'—C32' | 120.0 |
O2'—C5'—C8' | 108.5 (8) | C28'—N1'—Cd1 | 116.1 (5) |
C7'—C5'—C8' | 110.1 (9) | C32'—N1'—Cd1 | 123.4 (5) |
O2'—C5'—C6' | 107.7 (7) | N1'—C28'—C29' | 120.0 |
C7'—C5'—C6' | 110.1 (9) | N1'—C28'—H28' | 120.0 |
C8'—C5'—C6' | 110.0 (9) | C29'—C28'—H28' | 120.0 |
C5'—C6'—H6'A | 109.5 | C28'—C29'—C30' | 120.0 |
C5'—C6'—H6'B | 109.5 | C28'—C29'—H29' | 120.0 |
H6'A—C6'—H6'B | 109.5 | C30'—C29'—H29' | 120.0 |
C5'—C6'—H6'C | 109.5 | C29'—C30'—C31' | 120.0 |
H6'A—C6'—H6'C | 109.5 | C29'—C30'—C33' | 119.7 (4) |
H6'B—C6'—H6'C | 109.5 | C31'—C30'—C33' | 120.3 (4) |
C5'—C7'—H7'A | 109.5 | C32'—C31'—C30' | 120.0 |
C5'—C7'—H7'B | 109.5 | C32'—C31'—H31' | 120.0 |
H7'A—C7'—H7'B | 109.5 | C30'—C31'—H31' | 120.0 |
C5'—C7'—H7'C | 109.5 | C31'—C32'—N1' | 120.0 |
H7'A—C7'—H7'C | 109.5 | C31'—C32'—H32' | 120.0 |
H7'B—C7'—H7'C | 109.5 | N1'—C32'—H32' | 120.0 |
C5'—C8'—H8'A | 109.5 | C33'i—C33'—C30' | 126.7 (9) |
C5'—C8'—H8'B | 109.5 | C33'i—C33'—H33' | 116.7 |
H8'A—C8'—H8'B | 109.5 | C30'—C33'—H33' | 116.7 |
C5'—C8'—H8'C | 109.5 | ||
N1'—Cd1—S1—Si1 | 63.9 (3) | Si1—O3'—C9'—C10' | 90.0 (12) |
N1—Cd1—S1—Si1 | 60.1 (4) | Si1—O3'—C9'—C11' | −148.3 (10) |
S2—Cd1—S1—Si1 | −84.99 (15) | Si1—O3'—C9'—C12' | −29.8 (14) |
O7—Cd1—S1—Si1 | 152.05 (13) | O6—Si2—O4—C13 | 67.6 (8) |
N1'—Cd1—S2—Si2 | 177.9 (3) | O5—Si2—O4—C13 | −44.2 (8) |
N1—Cd1—S2—Si2 | −179.7 (3) | S2—Si2—O4—C13 | −164.9 (7) |
S1—Cd1—S2—Si2 | −32.12 (17) | O6—Si2—O5—C17 | 65.3 (8) |
O7—Cd1—S2—Si2 | 89.43 (13) | O4—Si2—O5—C17 | −174.8 (7) |
Cd1—S1—Si1—O3' | 131.6 (3) | S2—Si2—O5—C17 | −57.4 (8) |
Cd1—S1—Si1—O2 | −149.5 (3) | O4—Si2—O6—C21 | 78.1 (7) |
Cd1—S1—Si1—O1 | −21.6 (4) | O5—Si2—O6—C21 | −168.8 (7) |
Cd1—S1—Si1—O1' | 1.6 (3) | S2—Si2—O6—C21 | −46.5 (8) |
Cd1—S1—Si1—O3 | 92.7 (3) | Si2—O4—C13—C16 | 108.0 (10) |
Cd1—S1—Si1—O2' | −109.4 (3) | Si2—O4—C13—C14 | −17.4 (12) |
Cd1—S2—Si2—O6 | 129.5 (2) | Si2—O4—C13—C15 | −136.8 (8) |
Cd1—S2—Si2—O4 | 1.5 (2) | Si2—O5—C17—C19 | −135.6 (8) |
Cd1—S2—Si2—O5 | −114.0 (2) | Si2—O5—C17—C18 | −9.9 (11) |
O3'—Si1—O1—C1 | 11.8 (11) | Si2—O5—C17—C20 | 106.7 (9) |
O2—Si1—O1—C1 | −72.3 (10) | Si2—O6—C21—C22 | −35.6 (12) |
O1'—Si1—O1—C1 | 65.3 (9) | Si2—O6—C21—C24 | −153.2 (8) |
O3—Si1—O1—C1 | 40.2 (10) | Si2—O6—C21—C23 | 88.8 (10) |
O2'—Si1—O1—C1 | −91.9 (9) | N1'—Cd1—O7—C25 | −86.6 (5) |
S1—Si1—O1—C1 | 160.5 (8) | N1—Cd1—O7—C25 | −82.1 (6) |
O3'—Si1—O2—C5 | 155.2 (9) | S1—Cd1—O7—C25 | 167.3 (5) |
O1—Si1—O2—C5 | −80.2 (10) | S2—Cd1—O7—C25 | 9.2 (5) |
O1'—Si1—O2—C5 | −99.3 (9) | Cd1—O7—C25—N2 | 174.8 (5) |
O3—Si1—O2—C5 | 167.4 (9) | C27—N2—C25—O7 | −177.6 (7) |
O2'—Si1—O2—C5 | −47.1 (9) | C26—N2—C25—O7 | 0.4 (10) |
S1—Si1—O2—C5 | 44.4 (10) | N1'—Cd1—N1—C28 | −22 (6) |
O3'—Si1—O3—C9 | −26.8 (9) | S1—Cd1—N1—C28 | 17.6 (7) |
O2—Si1—O3—C9 | −46.9 (10) | S2—Cd1—N1—C28 | −176.9 (6) |
O1—Si1—O3—C9 | −166.9 (9) | O7—Cd1—N1—C28 | −76.2 (6) |
O1'—Si1—O3—C9 | −176.1 (9) | N1'—Cd1—N1—C32 | 166 (7) |
O2'—Si1—O3—C9 | −74.9 (10) | S1—Cd1—N1—C32 | −153.6 (5) |
S1—Si1—O3—C9 | 76.2 (9) | S2—Cd1—N1—C32 | 11.9 (5) |
Si1—O1—C1—C3 | −83.9 (13) | O7—Cd1—N1—C32 | 112.6 (5) |
Si1—O1—C1—C4 | 37.5 (14) | C32—N1—C28—C29 | 0.0 |
Si1—O1—C1—C2 | 157.5 (11) | Cd1—N1—C28—C29 | −171.1 (7) |
Si1—O2—C5—C7 | −78.0 (12) | N1—C28—C29—C30 | 0.0 |
Si1—O2—C5—C8 | 41.7 (13) | C28—C29—C30—C31 | 0.0 |
Si1—O2—C5—C6 | 161.9 (9) | C28—C29—C30—C33 | 179.3 (3) |
Si1—O3—C9—C10 | −33.2 (13) | C29—C30—C31—C32 | 0.0 |
Si1—O3—C9—C11 | 87.9 (11) | C33—C30—C31—C32 | −179.3 (3) |
Si1—O3—C9—C12 | −152.3 (9) | C30—C31—C32—N1 | 0.0 |
O3'—Si1—O1'—C1' | 61.2 (10) | C28—N1—C32—C31 | 0.0 |
O2—Si1—O1'—C1' | −22.8 (11) | Cd1—N1—C32—C31 | 171.2 (7) |
O1—Si1—O1'—C1' | −75.5 (9) | C31—C30—C33—C33i | −173.7 (13) |
O3—Si1—O1'—C1' | 80.0 (10) | C29—C30—C33—C33i | 7.0 (14) |
O2'—Si1—O1'—C1' | −52.4 (10) | N1—Cd1—N1'—C28' | 154 (7) |
S1—Si1—O1'—C1' | −167.7 (9) | S1—Cd1—N1'—C28' | 13.0 (5) |
O3'—Si1—O2'—C5' | 54.9 (10) | S2—Cd1—N1'—C28' | 179.9 (4) |
O2—Si1—O2'—C5' | 33.1 (10) | O7—Cd1—N1'—C28' | −79.7 (4) |
O1—Si1—O2'—C5' | −177.0 (9) | N1—Cd1—N1'—C32' | −18 (6) |
O1'—Si1—O2'—C5' | 174.4 (9) | S1—Cd1—N1'—C32' | −158.9 (6) |
O3—Si1—O2'—C5' | 81.4 (10) | S2—Cd1—N1'—C32' | 8.0 (7) |
S1—Si1—O2'—C5' | −70.5 (10) | O7—Cd1—N1'—C32' | 108.4 (7) |
O2—Si1—O3'—C9' | −159.9 (10) | C32'—N1'—C28'—C29' | 0.0 |
O1—Si1—O3'—C9' | 93.9 (10) | Cd1—N1'—C28'—C29' | −172.2 (7) |
O1'—Si1—O3'—C9' | 74.6 (10) | N1'—C28'—C29'—C30' | 0.0 |
O3—Si1—O3'—C9' | 40.9 (10) | C28'—C29'—C30'—C31' | 0.0 |
O2'—Si1—O3'—C9' | −173.7 (9) | C28'—C29'—C30'—C33' | 179.5 (3) |
S1—Si1—O3'—C9' | −52.8 (10) | C29'—C30'—C31'—C32' | 0.0 |
Si1—O1'—C1'—C3' | −162.5 (10) | C33'—C30'—C31'—C32' | −179.5 (3) |
Si1—O1'—C1'—C4' | −41.0 (14) | C30'—C31'—C32'—N1' | 0.0 |
Si1—O1'—C1'—C2' | 78.4 (13) | C28'—N1'—C32'—C31' | 0.0 |
Si1—O2'—C5'—C7' | 8.6 (14) | Cd1—N1'—C32'—C31' | 171.6 (7) |
Si1—O2'—C5'—C8' | 129.3 (11) | C29'—C30'—C33'—C33'i | −155.1 (12) |
Si1—O2'—C5'—C6' | −111.6 (12) | C31'—C30'—C33'—C33'i | 24.5 (13) |
Symmetry code: (i) −x, −y+1, −z+1. |
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