metal-organic compounds
The reaction of cadmium nitrate with 4-(carboxymethoxy)phenylsulfanylacetic acid in the presence of phenanthroline at a pH of 6 affords the salt, [Cd(C10H9O5S)(C12H8N2)2](C10H9O5S)·2H2O. The Cd atom in the cation is chelated by two phenanthroline units and one carboxylate from the monoanionic ligand in a distorted octahedral geometry. The coordinated monoanion shows disorder which results in a 50:50 mixture of 4-(carboxymethoxy)phenylsulfanylacetate and 4-(carboxymethylsulfanyl)phenyloxyacetate coordinated to the cadmium. The cation and uncoordinated anion interact to form a linear chain.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006665/wk6040sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006665/wk6040Isup2.hkl |
CCDC reference: 270561
Computing details top
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Hemi[4-(carboxymethoxy)phenylsulfanylacetato-κ2O,O']hemi[4-
(carboxymethylsulfanyl)phenyloxyacetato]bis(1,10-phenanthroline-
κ2N,N')cadmium(II) 4-(carboxymethoxy)phenylsulfanylacetate
dihydrate top
Crystal data top
[Cd(C10H9O5S)(C12H8N2)2](C10H9O5S)·2H2O | Z = 2 |
Mr = 991.30 | F(000) = 1012 |
Triclinic, P1 | Dx = 1.516 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.496 (2) Å | Cell parameters from 20057 reflections |
b = 13.755 (3) Å | θ = 3.2–27.5° |
c = 15.052 (3) Å | µ = 0.67 mm−1 |
α = 110.74 (1)° | T = 295 K |
β = 93.45 (1)° | Prism, colorless |
γ = 100.09 (1)° | 0.36 × 0.25 × 0.14 mm |
V = 2172.2 (8) Å3 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 9744 independent reflections |
Radiation source: fine-focus sealed tube | 6669 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω scans | θmax = 27.5°, θmin = 3.0° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −14→14 |
Tmin = 0.723, Tmax = 0.912 | k = −17→17 |
21315 measured reflections | l = −19→19 |
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)] = 0.062 | Hydrogen site location: difmap & geom |
wR(F2) = 0.203 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.1247P)2 + 0.1528P] where P = (Fo2 + 2Fc2)/3 |
9744 reflections | (Δ/σ)max = 0.001 |
583 parameters | Δρmax = 0.96 e Å−3 |
110 restraints | Δρmin = −0.51 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 0.72567 (3) | 0.77987 (3) | 0.75086 (3) | 0.0583 (2) | |
S1 | 0.0055 (2) | 0.7316 (3) | 0.5448 (3) | 0.0683 (8) | 0.50 |
S2 | 0.5248 (1) | 0.8998 (1) | 0.1843 (1) | 0.0764 (4) | |
S3' | 0.3149 (4) | 0.7292 (4) | 0.8737 (3) | 0.094 (1) | 0.50 |
O1 | 0.6171 (3) | 0.8992 (3) | 0.8523 (3) | 0.0706 (9) | |
O1' | 0.0346 (8) | 0.7689 (8) | 0.5515 (8) | 0.0683 (8) | 0.50 |
O2 | 0.5550 (3) | 0.7270 (3) | 0.8142 (3) | 0.078 (1) | |
O3 | 0.341 (1) | 0.780 (1) | 0.8822 (8) | 0.094 (1) | 0.50 |
O4 | 0.1629 (15) | 0.9480 (9) | 0.4329 (12) | 0.113 (3) | 0.50 |
O5 | 0.1957 (14) | 0.7991 (10) | 0.4247 (11) | 0.096 (2) | 0.50 |
O4' | 0.2023 (16) | 0.9124 (10) | 0.4337 (13) | 0.113 (3) | 0.50 |
O5' | 0.2023 (13) | 0.7565 (10) | 0.4300 (10) | 0.096 (2) | 0.50 |
O6 | 0.2042 (5) | 0.7418 (7) | 0.1796 (5) | 0.151 (3) | |
O7 | 0.3316 (5) | 0.8586 (8) | 0.2998 (4) | 0.164 (3) | |
O8 | 0.8385 (4) | 0.6963 (4) | 0.3555 (3) | 0.0848 (12) | |
O9 | 1.0133 (4) | 0.7054 (4) | 0.2510 (4) | 0.1065 (17) | |
O10 | 1.0296 (6) | 0.5405 (5) | 0.2230 (7) | 0.160 (3) | |
O1w | 0.5006 (12) | 0.5798 (9) | 0.9062 (9) | 0.239 (5) | |
O2w | 0.327 (2) | 0.5258 (19) | 1.0290 (19) | 0.479 (14) | |
N1 | 0.8939 (3) | 0.9077 (3) | 0.7743 (3) | 0.0583 (9) | |
N2 | 0.8616 (4) | 0.7660 (4) | 0.8651 (3) | 0.0693 (11) | |
N3 | 0.7219 (3) | 0.6215 (3) | 0.6267 (3) | 0.0608 (10) | |
N4 | 0.6235 (4) | 0.7854 (3) | 0.6161 (3) | 0.0617 (10) | |
C1 | 0.5454 (4) | 0.8217 (4) | 0.8555 (3) | 0.0592 (12) | |
C2 | 0.4442 (11) | 0.8609 (10) | 0.9104 (11) | 0.054 (3) | 0.50 |
C3 | 0.2759 (9) | 0.7528 (10) | 0.7933 (9) | 0.052 (2) | 0.50 |
C4 | 0.3063 (9) | 0.8164 (8) | 0.7406 (11) | 0.046 (2) | 0.50 |
C5 | 0.2253 (12) | 0.8120 (9) | 0.6662 (10) | 0.050 (2) | 0.50 |
C6 | 0.1139 (11) | 0.7442 (9) | 0.6445 (7) | 0.056 (3) | 0.50 |
C7 | 0.0835 (9) | 0.6807 (9) | 0.6972 (7) | 0.062 (3) | 0.50 |
C8 | 0.1645 (10) | 0.6850 (10) | 0.7716 (8) | 0.065 (3) | 0.50 |
C9 | 0.051 (5) | 0.849 (3) | 0.517 (4) | 0.084 (5) | 0.50 |
C10 | 0.1466 (16) | 0.8734 (11) | 0.4594 (13) | 0.076 (3) | 0.50 |
C2' | 0.4445 (10) | 0.8318 (10) | 0.9175 (10) | 0.054 (3) | 0.50 |
C3' | 0.2482 (10) | 0.7653 (10) | 0.7869 (9) | 0.052 (2) | 0.50 |
C4' | 0.2903 (9) | 0.8392 (8) | 0.7467 (10) | 0.046 (2) | 0.50 |
C5' | 0.2253 (12) | 0.8407 (8) | 0.6665 (10) | 0.050 (2) | 0.50 |
C6' | 0.1181 (12) | 0.7682 (9) | 0.6263 (7) | 0.056 (3) | 0.50 |
C7' | 0.0759 (10) | 0.6942 (9) | 0.6665 (7) | 0.062 (3) | 0.50 |
C8' | 0.1409 (11) | 0.6928 (9) | 0.7467 (8) | 0.065 (3) | 0.50 |
C9' | 0.067 (5) | 0.862 (3) | 0.529 (4) | 0.084 (5) | 0.50 |
C10' | 0.1626 (17) | 0.8369 (10) | 0.4555 (14) | 0.076 (3) | 0.50 |
C11 | 0.9085 (6) | 0.9756 (5) | 0.7310 (5) | 0.0785 (16) | |
C12 | 1.0121 (8) | 1.0552 (6) | 0.7519 (7) | 0.110 (3) | |
C13 | 1.0994 (7) | 1.0629 (6) | 0.8185 (7) | 0.105 (3) | |
C14 | 1.0880 (4) | 0.9923 (5) | 0.8662 (5) | 0.0781 (18) | |
C15 | 1.1759 (6) | 0.9993 (7) | 0.9394 (6) | 0.106 (3) | |
C16 | 1.1612 (5) | 0.9322 (7) | 0.9851 (5) | 0.102 (3) | |
C17 | 1.0540 (5) | 0.8486 (6) | 0.9623 (4) | 0.0809 (18) | |
C18 | 1.0332 (8) | 0.7772 (8) | 1.0071 (5) | 0.107 (3) | |
C19 | 0.9330 (9) | 0.7036 (8) | 0.9839 (6) | 0.112 (3) | |
C20 | 0.8464 (7) | 0.7000 (6) | 0.9112 (6) | 0.097 (2) | |
C21 | 0.9651 (4) | 0.8424 (4) | 0.8900 (4) | 0.0639 (13) | |
C22 | 0.9826 (4) | 0.9141 (4) | 0.8424 (4) | 0.0611 (12) | |
C23 | 0.7712 (5) | 0.5430 (5) | 0.6319 (5) | 0.0805 (17) | |
C24 | 0.7653 (6) | 0.4486 (5) | 0.5535 (7) | 0.098 (2) | |
C25 | 0.7051 (7) | 0.4361 (5) | 0.4710 (6) | 0.100 (3) | |
C26 | 0.6512 (5) | 0.5150 (5) | 0.4599 (4) | 0.0820 (19) | |
C27 | 0.5849 (6) | 0.5057 (6) | 0.3735 (5) | 0.096 (2) | |
C28 | 0.5322 (6) | 0.5830 (8) | 0.3683 (4) | 0.100 (3) | |
C29 | 0.5428 (5) | 0.6819 (6) | 0.4506 (4) | 0.0769 (17) | |
C30 | 0.4888 (6) | 0.7636 (7) | 0.4483 (5) | 0.095 (2) | |
C31 | 0.5022 (6) | 0.8509 (7) | 0.5267 (6) | 0.095 (2) | |
C32 | 0.5702 (6) | 0.8612 (5) | 0.6113 (5) | 0.0800 (16) | |
C33 | 0.6092 (4) | 0.6945 (4) | 0.5366 (3) | 0.0622 (13) | |
C34 | 0.6631 (4) | 0.6103 (4) | 0.5427 (4) | 0.0606 (12) | |
C35 | 0.3022 (5) | 0.8027 (7) | 0.2140 (5) | 0.093 (2) | |
C36 | 0.3845 (5) | 0.8085 (6) | 0.1436 (4) | 0.0838 (18) | |
C37 | 0.6129 (4) | 0.8310 (4) | 0.2322 (4) | 0.0621 (12) | |
C38 | 0.6395 (5) | 0.7366 (4) | 0.1768 (5) | 0.0742 (15) | |
C39 | 0.7160 (5) | 0.6890 (4) | 0.2145 (5) | 0.0749 (15) | |
C40 | 0.7661 (5) | 0.7365 (5) | 0.3085 (4) | 0.0687 (13) | |
C41 | 0.7422 (5) | 0.8331 (4) | 0.3649 (4) | 0.0678 (13) | |
C42 | 0.6647 (4) | 0.8789 (4) | 0.3262 (4) | 0.0662 (13) | |
C43 | 0.8744 (6) | 0.6005 (5) | 0.3059 (6) | 0.094 (2) | |
C44 | 0.9795 (6) | 0.6138 (6) | 0.2534 (6) | 0.095 (2) | |
H4o | 0.2083 | 0.9483 | 0.3904 | 0.136* | 0.50 |
H4'o | 0.2592 | 0.9095 | 0.3999 | 0.136* | 0.50 |
H9o | 1.0758 | 0.7193 | 0.2266 | 0.128* | |
H1w1 | 0.5113 | 0.6287 | 0.8813 | 0.286* | |
H1w2 | 0.4214 | 0.5607 | 0.8990 | 0.286* | |
H2w1 | 0.2752 | 0.5497 | 1.0741 | 0.575* | |
H2w2 | 0.3107 | 0.4573 | 1.0244 | 0.575* | |
H2a | 0.4684 | 0.8831 | 0.9787 | 0.064* | 0.50 |
H2b | 0.4272 | 0.9218 | 0.8978 | 0.064* | 0.50 |
H4 | 0.3808 | 0.8618 | 0.7551 | 0.056* | 0.50 |
H5 | 0.2456 | 0.8545 | 0.6309 | 0.060* | 0.50 |
H7 | 0.0090 | 0.6353 | 0.6827 | 0.074* | 0.50 |
H8 | 0.1442 | 0.6425 | 0.8069 | 0.078* | 0.50 |
H9a | −0.0207 | 0.8587 | 0.4877 | 0.101* | 0.50 |
H9b | 0.0715 | 0.9072 | 0.5792 | 0.101* | 0.50 |
H2'a | 0.4215 | 0.8988 | 0.9262 | 0.064* | 0.50 |
H2'b | 0.4753 | 0.8352 | 0.9802 | 0.064* | 0.50 |
H4' | 0.3621 | 0.8878 | 0.7736 | 0.056* | 0.50 |
H5' | 0.2535 | 0.8902 | 0.6397 | 0.060* | 0.50 |
H7' | 0.0042 | 0.6457 | 0.6396 | 0.074* | 0.50 |
H8' | 0.1127 | 0.6433 | 0.7735 | 0.078* | 0.50 |
H9'a | 0.1021 | 0.9237 | 0.5860 | 0.101* | 0.50 |
H9'b | −0.0017 | 0.8768 | 0.4994 | 0.101* | 0.50 |
H11 | 0.8481 | 0.9710 | 0.6848 | 0.094* | |
H12 | 1.0200 | 1.1021 | 0.7197 | 0.131* | |
H13 | 1.1681 | 1.1157 | 0.8331 | 0.126* | |
H15 | 1.2452 | 1.0517 | 0.9557 | 0.127* | |
H16 | 1.2206 | 0.9386 | 1.0329 | 0.122* | |
H18 | 1.0906 | 0.7804 | 1.0548 | 0.129* | |
H19 | 0.9201 | 0.6556 | 1.0148 | 0.134* | |
H20 | 0.7759 | 0.6490 | 0.8953 | 0.116* | |
H23 | 0.8115 | 0.5510 | 0.6903 | 0.097* | |
H24 | 0.8027 | 0.3960 | 0.5591 | 0.117* | |
H25 | 0.6985 | 0.3728 | 0.4190 | 0.120* | |
H27 | 0.5780 | 0.4443 | 0.3193 | 0.115* | |
H28 | 0.4878 | 0.5736 | 0.3111 | 0.120* | |
H30 | 0.4436 | 0.7575 | 0.3925 | 0.113* | |
H31 | 0.4661 | 0.9059 | 0.5254 | 0.114* | |
H32 | 0.5779 | 0.9228 | 0.6653 | 0.096* | |
H36a | 0.3430 | 0.8254 | 0.0947 | 0.101* | |
H36b | 0.4001 | 0.7380 | 0.1126 | 0.101* | |
H38 | 0.6058 | 0.7039 | 0.1129 | 0.089* | |
H39 | 0.7331 | 0.6249 | 0.1760 | 0.090* | |
H41 | 0.7778 | 0.8670 | 0.4283 | 0.081* | |
H42 | 0.6474 | 0.9431 | 0.3644 | 0.079* | |
H43a | 0.8077 | 0.5516 | 0.2602 | 0.113* | |
H43b | 0.8940 | 0.5687 | 0.3514 | 0.113* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0481 (2) | 0.0597 (2) | 0.0580 (2) | 0.00330 (15) | 0.00304 (14) | 0.01519 (16) |
S1 | 0.0421 (15) | 0.084 (2) | 0.0715 (14) | −0.0069 (12) | −0.0058 (12) | 0.0308 (17) |
O1' | 0.0421 (15) | 0.084 (2) | 0.0715 (14) | −0.0069 (12) | −0.0058 (12) | 0.0308 (17) |
S2 | 0.0640 (7) | 0.0851 (9) | 0.0902 (10) | 0.0130 (7) | 0.0126 (7) | 0.0457 (8) |
O1 | 0.062 (2) | 0.076 (2) | 0.068 (2) | 0.0079 (18) | 0.0103 (17) | 0.0217 (18) |
O2 | 0.069 (2) | 0.071 (2) | 0.085 (3) | 0.0050 (19) | 0.024 (2) | 0.020 (2) |
O3 | 0.080 (2) | 0.138 (4) | 0.0732 (17) | 0.038 (3) | 0.0187 (16) | 0.043 (3) |
S3' | 0.080 (2) | 0.138 (4) | 0.0732 (17) | 0.038 (3) | 0.0187 (16) | 0.043 (3) |
O4 | 0.155 (8) | 0.100 (6) | 0.097 (4) | 0.019 (5) | 0.034 (5) | 0.052 (5) |
O5 | 0.108 (4) | 0.111 (7) | 0.104 (4) | 0.063 (6) | 0.033 (3) | 0.061 (5) |
O4' | 0.155 (8) | 0.100 (6) | 0.097 (4) | 0.019 (5) | 0.034 (5) | 0.052 (5) |
O5' | 0.108 (4) | 0.111 (7) | 0.104 (4) | 0.063 (6) | 0.033 (3) | 0.061 (5) |
O6 | 0.077 (3) | 0.241 (8) | 0.136 (5) | −0.026 (4) | 0.006 (3) | 0.102 (6) |
O7 | 0.082 (3) | 0.310 (10) | 0.083 (4) | 0.022 (5) | 0.027 (3) | 0.060 (5) |
O8 | 0.077 (2) | 0.087 (3) | 0.104 (3) | 0.022 (2) | 0.011 (2) | 0.048 (2) |
O9 | 0.072 (3) | 0.109 (4) | 0.164 (5) | 0.011 (2) | 0.028 (3) | 0.083 (4) |
O10 | 0.146 (5) | 0.103 (4) | 0.248 (9) | 0.053 (4) | 0.099 (6) | 0.060 (5) |
O1w | 0.296 (9) | 0.205 (7) | 0.225 (8) | −0.005 (7) | 0.014 (7) | 0.123 (7) |
O2w | 0.495 (17) | 0.441 (16) | 0.478 (17) | 0.055 (10) | 0.076 (10) | 0.163 (11) |
N1 | 0.056 (2) | 0.056 (2) | 0.061 (2) | 0.0081 (18) | 0.0166 (18) | 0.0187 (18) |
N2 | 0.068 (3) | 0.070 (3) | 0.067 (3) | 0.012 (2) | 0.005 (2) | 0.025 (2) |
N3 | 0.0423 (18) | 0.050 (2) | 0.078 (3) | 0.0041 (17) | 0.0146 (19) | 0.0109 (19) |
N4 | 0.057 (2) | 0.067 (2) | 0.059 (2) | 0.013 (2) | 0.0108 (19) | 0.0212 (19) |
C1 | 0.049 (2) | 0.081 (3) | 0.040 (2) | 0.011 (2) | 0.0000 (18) | 0.016 (2) |
C2 | 0.058 (3) | 0.062 (6) | 0.043 (3) | 0.010 (3) | 0.004 (2) | 0.025 (4) |
C3 | 0.051 (5) | 0.061 (4) | 0.072 (3) | 0.048 (4) | 0.032 (3) | 0.038 (3) |
C4 | 0.045 (3) | 0.035 (5) | 0.057 (3) | 0.012 (3) | 0.014 (3) | 0.011 (3) |
C5 | 0.058 (2) | 0.034 (6) | 0.062 (3) | 0.002 (4) | 0.011 (2) | 0.024 (4) |
C6 | 0.051 (3) | 0.067 (6) | 0.050 (4) | 0.008 (4) | 0.014 (3) | 0.022 (3) |
C7 | 0.060 (3) | 0.055 (4) | 0.068 (7) | −0.002 (3) | 0.029 (4) | 0.023 (4) |
C8 | 0.075 (5) | 0.055 (3) | 0.086 (6) | 0.022 (3) | 0.040 (5) | 0.042 (4) |
C9 | 0.072 (10) | 0.102 (7) | 0.077 (9) | 0.026 (6) | 0.002 (7) | 0.029 (7) |
C10 | 0.094 (6) | 0.077 (8) | 0.056 (3) | 0.024 (6) | 0.000 (4) | 0.023 (6) |
C2' | 0.058 (3) | 0.062 (6) | 0.043 (3) | 0.010 (3) | 0.004 (2) | 0.025 (4) |
C3' | 0.051 (5) | 0.061 (4) | 0.072 (3) | 0.048 (4) | 0.032 (3) | 0.038 (3) |
C4' | 0.045 (3) | 0.035 (5) | 0.057 (3) | 0.012 (3) | 0.014 (3) | 0.011 (3) |
C5' | 0.058 (2) | 0.034 (6) | 0.062 (3) | 0.002 (4) | 0.011 (2) | 0.024 (4) |
C6' | 0.051 (3) | 0.067 (6) | 0.050 (4) | 0.008 (4) | 0.014 (3) | 0.022 (3) |
C7' | 0.060 (3) | 0.055 (4) | 0.068 (7) | −0.002 (3) | 0.029 (4) | 0.023 (4) |
C8' | 0.075 (5) | 0.055 (3) | 0.086 (6) | 0.022 (3) | 0.040 (5) | 0.042 (4) |
C9' | 0.072 (10) | 0.102 (7) | 0.077 (9) | 0.026 (6) | 0.002 (7) | 0.029 (7) |
C10' | 0.094 (6) | 0.077 (8) | 0.056 (3) | 0.024 (6) | 0.000 (4) | 0.023 (6) |
C11 | 0.077 (3) | 0.077 (4) | 0.083 (4) | 0.011 (3) | 0.030 (3) | 0.031 (3) |
C12 | 0.121 (6) | 0.080 (4) | 0.138 (7) | 0.013 (4) | 0.071 (6) | 0.048 (5) |
C13 | 0.080 (4) | 0.071 (4) | 0.138 (7) | −0.007 (3) | 0.058 (5) | 0.010 (4) |
C14 | 0.044 (2) | 0.070 (3) | 0.088 (4) | 0.007 (2) | 0.021 (3) | −0.009 (3) |
C15 | 0.047 (3) | 0.103 (5) | 0.113 (6) | 0.011 (3) | 0.007 (3) | −0.023 (5) |
C16 | 0.053 (3) | 0.124 (6) | 0.076 (4) | 0.037 (4) | −0.010 (3) | −0.031 (4) |
C17 | 0.075 (3) | 0.099 (4) | 0.057 (3) | 0.041 (3) | 0.005 (3) | 0.004 (3) |
C18 | 0.104 (5) | 0.138 (7) | 0.072 (4) | 0.058 (6) | −0.007 (4) | 0.016 (5) |
C19 | 0.143 (8) | 0.120 (6) | 0.093 (5) | 0.045 (6) | 0.007 (5) | 0.057 (5) |
C20 | 0.108 (5) | 0.091 (5) | 0.100 (5) | 0.014 (4) | 0.004 (4) | 0.051 (4) |
C21 | 0.053 (2) | 0.070 (3) | 0.054 (3) | 0.020 (2) | 0.007 (2) | 0.002 (2) |
C22 | 0.046 (2) | 0.058 (3) | 0.062 (3) | 0.011 (2) | 0.017 (2) | 0.001 (2) |
C23 | 0.052 (3) | 0.068 (3) | 0.121 (5) | 0.012 (2) | 0.027 (3) | 0.031 (3) |
C24 | 0.075 (4) | 0.068 (4) | 0.137 (7) | 0.016 (3) | 0.035 (4) | 0.018 (4) |
C25 | 0.084 (4) | 0.060 (3) | 0.127 (6) | 0.007 (3) | 0.053 (4) | −0.004 (4) |
C26 | 0.065 (3) | 0.073 (3) | 0.079 (4) | −0.010 (3) | 0.035 (3) | 0.001 (3) |
C27 | 0.078 (4) | 0.098 (5) | 0.065 (4) | −0.022 (4) | 0.020 (3) | −0.008 (3) |
C28 | 0.075 (4) | 0.144 (7) | 0.049 (3) | −0.026 (4) | 0.008 (3) | 0.021 (4) |
C29 | 0.053 (3) | 0.110 (5) | 0.062 (3) | −0.004 (3) | 0.013 (2) | 0.035 (3) |
C30 | 0.071 (4) | 0.146 (7) | 0.075 (4) | 0.007 (4) | 0.011 (3) | 0.059 (5) |
C31 | 0.077 (4) | 0.127 (6) | 0.118 (6) | 0.036 (4) | 0.030 (4) | 0.080 (5) |
C32 | 0.081 (4) | 0.091 (4) | 0.085 (4) | 0.039 (3) | 0.025 (3) | 0.040 (3) |
C33 | 0.048 (2) | 0.073 (3) | 0.051 (2) | −0.005 (2) | 0.014 (2) | 0.013 (2) |
C34 | 0.043 (2) | 0.059 (3) | 0.064 (3) | −0.004 (2) | 0.019 (2) | 0.008 (2) |
C35 | 0.058 (3) | 0.150 (7) | 0.080 (4) | 0.011 (4) | 0.008 (3) | 0.057 (4) |
C36 | 0.056 (3) | 0.126 (5) | 0.073 (4) | 0.011 (3) | 0.006 (3) | 0.046 (4) |
C37 | 0.046 (2) | 0.064 (3) | 0.076 (3) | 0.005 (2) | 0.013 (2) | 0.029 (2) |
C38 | 0.067 (3) | 0.064 (3) | 0.078 (4) | 0.002 (3) | 0.003 (3) | 0.017 (3) |
C39 | 0.072 (3) | 0.059 (3) | 0.084 (4) | 0.012 (3) | 0.013 (3) | 0.017 (3) |
C40 | 0.055 (3) | 0.073 (3) | 0.086 (4) | 0.007 (2) | 0.016 (3) | 0.040 (3) |
C41 | 0.058 (3) | 0.068 (3) | 0.074 (3) | 0.007 (2) | 0.010 (2) | 0.025 (3) |
C42 | 0.052 (2) | 0.065 (3) | 0.081 (4) | 0.013 (2) | 0.020 (2) | 0.026 (3) |
C43 | 0.082 (4) | 0.084 (4) | 0.137 (6) | 0.029 (3) | 0.029 (4) | 0.058 (4) |
C44 | 0.074 (4) | 0.082 (4) | 0.127 (6) | 0.012 (3) | 0.020 (4) | 0.037 (4) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.399 (4) | C5'—C6' | 1.3900 |
Cd1—O2 | 2.346 (4) | C5'—H5' | 0.9300 |
Cd1—N1 | 2.290 (4) | C6'—C7' | 1.3900 |
Cd1—N2 | 2.334 (5) | C7'—C8' | 1.3900 |
Cd1—N3 | 2.305 (4) | C7'—H7' | 0.9300 |
Cd1—N4 | 2.314 (4) | C8'—H8' | 0.9300 |
S1—C9 | 1.807 (11) | C9'—C10' | 1.59 (5) |
S1—C6 | 1.831 (9) | C9'—H9'a | 0.9700 |
O1'—C9' | 1.439 (13) | C9'—H9'b | 0.9700 |
O1'—C6' | 1.440 (12) | C11—C12 | 1.403 (10) |
S2—C37 | 1.781 (6) | C11—H11 | 0.9300 |
S2—C36 | 1.783 (6) | C12—C13 | 1.339 (12) |
O1—C1 | 1.246 (6) | C12—H12 | 0.9300 |
O2—C1 | 1.258 (6) | C13—C14 | 1.392 (11) |
O3—C3 | 1.388 (12) | C13—H13 | 0.9300 |
O3—C2 | 1.403 (12) | C14—C22 | 1.404 (7) |
S3'—C3' | 1.737 (9) | C14—C15 | 1.414 (12) |
S3'—C2' | 1.769 (11) | C15—C16 | 1.328 (12) |
O4—C10 | 1.216 (8) | C15—H15 | 0.9300 |
O4—H4o | 0.8500 | C16—C17 | 1.460 (11) |
O5—C10 | 1.223 (8) | C16—H16 | 0.9300 |
O4'—C10' | 1.220 (8) | C17—C18 | 1.372 (12) |
O4'—H4'o | 0.8500 | C17—C21 | 1.417 (8) |
O5'—C10' | 1.215 (8) | C18—C19 | 1.329 (13) |
O6—C35 | 1.238 (9) | C18—H18 | 0.9300 |
O7—C35 | 1.235 (9) | C19—C20 | 1.416 (11) |
O8—C40 | 1.367 (7) | C19—H19 | 0.9300 |
O8—C43 | 1.412 (8) | C20—H20 | 0.9300 |
O9—C44 | 1.266 (8) | C21—C22 | 1.405 (8) |
O9—H9o | 0.8500 | C23—C24 | 1.399 (9) |
O10—C44 | 1.209 (9) | C23—H23 | 0.9300 |
O1w—H1w1 | 0.87 | C24—C25 | 1.324 (12) |
O1w—H1w2 | 0.89 | C24—H24 | 0.9300 |
O2w—H2w1 | 0.94 | C25—C26 | 1.393 (11) |
O2w—H2w2 | 0.90 | C25—H25 | 0.9300 |
N1—C11 | 1.309 (7) | C26—C27 | 1.420 (11) |
N1—C22 | 1.370 (7) | C26—C34 | 1.431 (7) |
N2—C20 | 1.319 (8) | C27—C28 | 1.335 (12) |
N2—C21 | 1.375 (7) | C27—H27 | 0.9300 |
N3—C23 | 1.327 (7) | C28—C29 | 1.459 (10) |
N3—C34 | 1.343 (7) | C28—H28 | 0.9300 |
N4—C32 | 1.318 (7) | C29—C30 | 1.386 (10) |
N4—C33 | 1.366 (6) | C29—C33 | 1.401 (8) |
C1—C2' | 1.527 (9) | C30—C31 | 1.330 (11) |
C1—C2 | 1.532 (9) | C30—H30 | 0.9300 |
C2—H2a | 0.9700 | C31—C32 | 1.402 (10) |
C2—H2b | 0.9700 | C31—H31 | 0.9300 |
C3—C4 | 1.3900 | C32—H32 | 0.9300 |
C3—C8 | 1.3900 | C33—C34 | 1.435 (8) |
C4—C5 | 1.3900 | C35—C36 | 1.477 (8) |
C4—H4 | 0.9300 | C36—H36a | 0.9700 |
C5—C6 | 1.3900 | C36—H36b | 0.9700 |
C5—H5 | 0.9300 | C37—C38 | 1.370 (8) |
C6—C7 | 1.3900 | C37—C42 | 1.375 (8) |
C7—C8 | 1.3900 | C38—C39 | 1.389 (9) |
C7—H7 | 0.9300 | C38—H38 | 0.9300 |
C8—H8 | 0.9300 | C39—C40 | 1.369 (9) |
C9—C10 | 1.50 (5) | C39—H39 | 0.9300 |
C9—H9a | 0.9700 | C40—C41 | 1.385 (8) |
C9—H9b | 0.9700 | C41—C42 | 1.388 (8) |
C2'—H2'a | 0.9700 | C41—H41 | 0.9300 |
C2'—H2'b | 0.9700 | C42—H42 | 0.9300 |
C3'—C4' | 1.3900 | C43—C44 | 1.503 (10) |
C3'—C8' | 1.3900 | C43—H43a | 0.9700 |
C4'—C5' | 1.3900 | C43—H43b | 0.9700 |
C4'—H4' | 0.9300 | ||
O1—Cd1—O2 | 55.3 (1) | O4'—C10'—C9' | 112.5 (13) |
O1—Cd1—N1 | 94.9 (1) | N1—C11—C12 | 122.4 (7) |
O1—Cd1—N2 | 100.7 (2) | N1—C11—H11 | 118.8 |
O1—Cd1—N3 | 148.5 (1) | C12—C11—H11 | 118.8 |
O1—Cd1—N4 | 90.6 (1) | C13—C12—C11 | 119.3 (8) |
O2—Cd1—N1 | 146.1 (1) | C13—C12—H12 | 120.4 |
O2—Cd1—N2 | 95.6 (2) | C11—C12—H12 | 120.4 |
O2—Cd1—N3 | 98.8 (1) | C12—C13—C14 | 120.4 (6) |
O2—Cd1—N4 | 95.6 (2) | C12—C13—H13 | 119.8 |
N1—Cd1—N3 | 114.2 (1) | C14—C13—H13 | 119.8 |
N1—Cd1—N2 | 72.6 (2) | C13—C14—C22 | 117.9 (7) |
N1—Cd1—N4 | 100.9 (2) | C13—C14—C15 | 122.5 (7) |
N2—Cd1—N3 | 99.5 (2) | C22—C14—C15 | 119.5 (7) |
N2—Cd1—N4 | 167.3 (2) | C16—C15—C14 | 121.1 (7) |
N3—Cd1—N4 | 72.8 (2) | C16—C15—H15 | 119.4 |
C9—S1—C6 | 105.8 (17) | C14—C15—H15 | 119.4 |
C9'—O1'—C6' | 112 (2) | C15—C16—C17 | 121.5 (7) |
C37—S2—C36 | 102.9 (3) | C15—C16—H16 | 119.2 |
C1—O1—Cd1 | 89.7 (3) | C17—C16—H16 | 119.2 |
C1—O2—Cd1 | 91.8 (3) | C18—C17—C21 | 118.2 (7) |
C3—O3—C2 | 119.1 (12) | C18—C17—C16 | 124.4 (7) |
C3'—S3'—C2' | 100.5 (7) | C21—C17—C16 | 117.4 (7) |
C10—O4—H4o | 120.0 | C19—C18—C17 | 121.6 (7) |
C10'—O4'—H4'o | 120.0 | C19—C18—H18 | 119.2 |
C40—O8—C43 | 120.5 (6) | C17—C18—H18 | 119.2 |
C44—O9—H9o | 120.0 | C18—C19—C20 | 118.4 (8) |
H1w1—O1w—H1w2 | 102.3 | C18—C19—H19 | 120.8 |
H2w1—O2w—H2w2 | 96 | C20—C19—H19 | 120.8 |
C11—N1—C22 | 119.1 (5) | N2—C20—C19 | 122.8 (8) |
C11—N1—Cd1 | 125.3 (4) | N2—C20—H20 | 118.6 |
C22—N1—Cd1 | 115.6 (3) | C19—C20—H20 | 118.6 |
C20—N2—C21 | 118.5 (6) | N2—C21—C22 | 119.4 (5) |
C20—N2—Cd1 | 127.8 (5) | N2—C21—C17 | 120.5 (6) |
C21—N2—Cd1 | 113.5 (4) | C22—C21—C17 | 120.1 (5) |
C23—N3—C34 | 118.9 (5) | N1—C22—C14 | 120.9 (6) |
C23—N3—Cd1 | 126.1 (4) | N1—C22—C21 | 118.7 (4) |
C34—N3—Cd1 | 115.0 (3) | C14—C22—C21 | 120.3 (6) |
C32—N4—C33 | 118.3 (5) | N3—C23—C24 | 123.0 (7) |
C32—N4—Cd1 | 127.0 (4) | N3—C23—H23 | 118.5 |
C33—N4—Cd1 | 114.3 (4) | C24—C23—H23 | 118.5 |
O1—C1—O2 | 123.2 (4) | C25—C24—C23 | 118.3 (7) |
O1—C1—C2' | 123.8 (6) | C25—C24—H24 | 120.8 |
O2—C1—C2' | 112.8 (6) | C23—C24—H24 | 120.8 |
O1—C1—C2 | 109.3 (6) | C24—C25—C26 | 122.0 (6) |
O2—C1—C2 | 127.4 (7) | C24—C25—H25 | 119.0 |
O3—C2—C1 | 110.2 (10) | C26—C25—H25 | 119.0 |
O3—C2—H2a | 109.6 | C25—C26—C27 | 124.4 (6) |
C1—C2—H2a | 109.6 | C25—C26—C34 | 116.5 (7) |
O3—C2—H2b | 109.6 | C27—C26—C34 | 119.1 (7) |
C1—C2—H2b | 109.6 | C28—C27—C26 | 121.5 (6) |
H2a—C2—H2b | 108.1 | C28—C27—H27 | 119.3 |
O3—C3—C4 | 118.4 (10) | C26—C27—H27 | 119.3 |
O3—C3—C8 | 119.0 (10) | C27—C28—C29 | 121.4 (7) |
C4—C3—C8 | 120.0 | C27—C28—H28 | 119.3 |
C3—C4—C5 | 120.0 | C29—C28—H28 | 119.3 |
C3—C4—H4 | 120.0 | C30—C29—C33 | 118.2 (6) |
C5—C4—H4 | 120.0 | C30—C29—C28 | 123.1 (7) |
C4—C5—C6 | 120.0 | C33—C29—C28 | 118.7 (7) |
C4—C5—H5 | 120.0 | C31—C30—C29 | 119.4 (7) |
C6—C5—H5 | 120.0 | C31—C30—H30 | 120.3 |
C5—C6—C7 | 120.0 | C29—C30—H30 | 120.3 |
C5—C6—S1 | 122.0 (6) | C30—C31—C32 | 120.8 (7) |
C7—C6—S1 | 118.0 (6) | C30—C31—H31 | 119.6 |
C8—C7—C6 | 120.0 | C32—C31—H31 | 119.6 |
C8—C7—H7 | 120.0 | N4—C32—C31 | 121.5 (7) |
C6—C7—H7 | 120.0 | N4—C32—H32 | 119.2 |
C7—C8—C3 | 120.0 | C31—C32—H32 | 119.2 |
C7—C8—H8 | 120.0 | N4—C33—C29 | 121.7 (6) |
C3—C8—H8 | 120.0 | N4—C33—C34 | 118.4 (5) |
C10—C9—S1 | 130 (3) | C29—C33—C34 | 119.8 (5) |
C10—C9—H9a | 104.8 | N3—C34—C26 | 121.2 (6) |
S1—C9—H9a | 104.8 | N3—C34—C33 | 119.3 (4) |
C10—C9—H9b | 104.8 | C26—C34—C33 | 119.5 (6) |
S1—C9—H9b | 104.8 | O7—C35—O6 | 124.7 (7) |
H9a—C9—H9b | 105.8 | O7—C35—C36 | 120.3 (6) |
O4—C10—O5 | 119.8 (12) | O6—C35—C36 | 115.0 (7) |
O4—C10—C9 | 126.5 (18) | C35—C36—S2 | 118.8 (5) |
O5—C10—C9 | 112.5 (17) | C35—C36—H36a | 107.6 |
C1—C2'—S3' | 116.5 (8) | S2—C36—H36a | 107.6 |
C1—C2'—H2'a | 108.2 | C35—C36—H36b | 107.6 |
S3'—C2'—H2'a | 108.2 | S2—C36—H36b | 107.6 |
C1—C2'—H2'b | 108.2 | H36a—C36—H36b | 107.1 |
S3'—C2'—H2'b | 108.2 | C38—C37—C42 | 118.7 (5) |
H2'a—C2'—H2'b | 107.3 | C38—C37—S2 | 122.4 (5) |
C4'—C3'—C8' | 120.0 | C42—C37—S2 | 118.6 (4) |
C4'—C3'—S3' | 131.6 (7) | C37—C38—C39 | 121.0 (6) |
C8'—C3'—S3' | 107.7 (7) | C37—C38—H38 | 119.5 |
C3'—C4'—C5' | 120.0 | C39—C38—H38 | 119.5 |
C3'—C4'—H4' | 120.0 | C40—C39—C38 | 119.9 (5) |
C5'—C4'—H4' | 120.0 | C40—C39—H39 | 120.0 |
C4'—C5'—C6' | 120.0 | C38—C39—H39 | 120.0 |
C4'—C5'—H5' | 120.0 | O8—C40—C39 | 125.9 (6) |
C6'—C5'—H5' | 120.0 | O8—C40—C41 | 114.3 (6) |
C7'—C6'—C5' | 120.0 | C39—C40—C41 | 119.7 (5) |
C7'—C6'—O1' | 113.6 (8) | C40—C41—C42 | 119.4 (5) |
C5'—C6'—O1' | 125.9 (8) | C40—C41—H41 | 120.3 |
C6'—C7'—C8' | 120.0 | C42—C41—H41 | 120.3 |
C6'—C7'—H7' | 120.0 | C37—C42—C41 | 121.1 (5) |
C8'—C7'—H7' | 120.0 | C37—C42—H42 | 119.5 |
C7'—C8'—C3' | 120.0 | C41—C42—H42 | 119.5 |
C7'—C8'—H8' | 120.0 | O8—C43—C44 | 114.2 (6) |
C3'—C8'—H8' | 120.0 | O8—C43—H43a | 108.7 |
O1'—C9'—C10' | 106 (3) | C44—C43—H43a | 108.7 |
O1'—C9'—H9'a | 110.6 | O8—C43—H43b | 108.7 |
C10'—C9'—H9'a | 110.6 | C44—C43—H43b | 108.7 |
O1'—C9'—H9'b | 110.6 | H43a—C43—H43b | 107.6 |
C10'—C9'—H9'b | 110.6 | O10—C44—O9 | 125.3 (7) |
H9'a—C9'—H9'b | 108.7 | O10—C44—C43 | 118.8 (7) |
O5'—C10'—O4' | 121.6 (12) | O9—C44—C43 | 115.6 (6) |
O5'—C10'—C9' | 125.6 (13) | ||
N1—Cd1—O1—C1 | −163.3 (3) | O1'—C9'—C10'—O5' | −4 (5) |
N3—Cd1—O1—C1 | 38.8 (5) | O1'—C9'—C10'—O4' | −177 (2) |
N4—Cd1—O1—C1 | 95.6 (3) | C22—N1—C11—C12 | −0.1 (8) |
N2—Cd1—O1—C1 | −90.1 (3) | Cd1—N1—C11—C12 | 177.1 (4) |
O2—Cd1—O1—C1 | −0.8 (3) | N1—C11—C12—C13 | −0.3 (10) |
N1—Cd1—O2—C1 | 33.0 (5) | C11—C12—C13—C14 | 0.4 (11) |
N3—Cd1—O2—C1 | −159.5 (3) | C12—C13—C14—C22 | −0.3 (9) |
N4—Cd1—O2—C1 | −86.1 (3) | C12—C13—C14—C15 | −177.9 (6) |
N2—Cd1—O2—C1 | 99.9 (3) | C13—C14—C15—C16 | 178.4 (6) |
O1—Cd1—O2—C1 | 0.8 (3) | C22—C14—C15—C16 | 0.8 (9) |
N3—Cd1—N1—C11 | 87.6 (4) | C14—C15—C16—C17 | −0.1 (10) |
N4—Cd1—N1—C11 | 11.7 (4) | C15—C16—C17—C18 | −179.7 (7) |
N2—Cd1—N1—C11 | −179.6 (4) | C15—C16—C17—C21 | −0.8 (8) |
O2—Cd1—N1—C11 | −106.0 (5) | C21—C17—C18—C19 | 0.2 (10) |
O1—Cd1—N1—C11 | −79.9 (4) | C16—C17—C18—C19 | 179.1 (7) |
N3—Cd1—N1—C22 | −95.1 (3) | C17—C18—C19—C20 | −0.1 (12) |
N4—Cd1—N1—C22 | −171.1 (3) | C21—N2—C20—C19 | −1.1 (10) |
N2—Cd1—N1—C22 | −2.4 (3) | Cd1—N2—C20—C19 | −175.7 (6) |
O2—Cd1—N1—C22 | 71.2 (4) | C18—C19—C20—N2 | 0.6 (13) |
O1—Cd1—N1—C22 | 97.3 (3) | C20—N2—C21—C22 | −179.5 (5) |
N1—Cd1—N2—C20 | 178.2 (6) | Cd1—N2—C21—C22 | −4.1 (5) |
N3—Cd1—N2—C20 | −69.2 (6) | C20—N2—C21—C17 | 1.1 (7) |
N4—Cd1—N2—C20 | −120.9 (8) | Cd1—N2—C21—C17 | 176.5 (4) |
O2—Cd1—N2—C20 | 30.7 (6) | C18—C17—C21—N2 | −0.7 (8) |
O1—Cd1—N2—C20 | 86.4 (6) | C16—C17—C21—N2 | −179.7 (4) |
N1—Cd1—N2—C21 | 3.3 (3) | C18—C17—C21—C22 | 179.9 (5) |
N3—Cd1—N2—C21 | 115.9 (3) | C16—C17—C21—C22 | 0.9 (7) |
N4—Cd1—N2—C21 | 64.2 (8) | C11—N1—C22—C14 | 0.2 (6) |
O2—Cd1—N2—C21 | −144.2 (3) | Cd1—N1—C22—C14 | −177.2 (3) |
O1—Cd1—N2—C21 | −88.5 (3) | C11—N1—C22—C21 | 178.6 (4) |
N1—Cd1—N3—C23 | 84.5 (4) | Cd1—N1—C22—C21 | 1.2 (5) |
N4—Cd1—N3—C23 | 179.0 (4) | C13—C14—C22—N1 | −0.1 (7) |
N2—Cd1—N3—C23 | 9.4 (4) | C15—C14—C22—N1 | 177.6 (5) |
O2—Cd1—N3—C23 | −87.9 (4) | C13—C14—C22—C21 | −178.4 (5) |
O1—Cd1—N3—C23 | −119.8 (4) | C15—C14—C22—C21 | −0.7 (7) |
N1—Cd1—N3—C34 | −95.9 (3) | N2—C21—C22—N1 | 2.1 (6) |
N4—Cd1—N3—C34 | −1.4 (3) | C17—C21—C22—N1 | −178.5 (4) |
N2—Cd1—N3—C34 | −171.0 (3) | N2—C21—C22—C14 | −179.6 (4) |
O2—Cd1—N3—C34 | 91.8 (3) | C17—C21—C22—C14 | −0.2 (6) |
O1—Cd1—N3—C34 | 59.8 (5) | C34—N3—C23—C24 | 0.3 (8) |
N1—Cd1—N4—C32 | −71.8 (5) | Cd1—N3—C23—C24 | 179.9 (4) |
N3—Cd1—N4—C32 | 176.0 (5) | N3—C23—C24—C25 | −1.8 (9) |
N2—Cd1—N4—C32 | −130.0 (7) | C23—C24—C25—C26 | 1.9 (10) |
O2—Cd1—N4—C32 | 78.4 (5) | C24—C25—C26—C27 | −179.5 (6) |
O1—Cd1—N4—C32 | 23.3 (5) | C24—C25—C26—C34 | −0.6 (9) |
N1—Cd1—N4—C33 | 114.8 (3) | C25—C26—C27—C28 | 177.9 (6) |
N3—Cd1—N4—C33 | 2.6 (3) | C34—C26—C27—C28 | −1.0 (9) |
N2—Cd1—N4—C33 | 56.7 (8) | C26—C27—C28—C29 | 1.6 (10) |
O2—Cd1—N4—C33 | −94.9 (3) | C27—C28—C29—C30 | −179.5 (6) |
O1—Cd1—N4—C33 | −150.1 (3) | C27—C28—C29—C33 | −0.5 (9) |
Cd1—O1—C1—O2 | 1.4 (5) | C33—C29—C30—C31 | 0.5 (9) |
Cd1—O1—C1—C2' | 175.1 (8) | C28—C29—C30—C31 | 179.5 (6) |
Cd1—O1—C1—C2 | −175.0 (7) | C29—C30—C31—C32 | 0.0 (10) |
Cd1—O2—C1—O1 | −1.4 (5) | C33—N4—C32—C31 | −1.3 (8) |
Cd1—O2—C1—C2' | −175.7 (7) | Cd1—N4—C32—C31 | −174.4 (4) |
Cd1—O2—C1—C2 | 174.2 (9) | C30—C31—C32—N4 | 0.4 (10) |
C3—O3—C2—C1 | −73.9 (17) | C32—N4—C33—C29 | 1.9 (7) |
O1—C1—C2—O3 | 155.2 (9) | Cd1—N4—C33—C29 | 175.8 (3) |
O2—C1—C2—O3 | −20.9 (16) | C32—N4—C33—C34 | −177.6 (5) |
C2'—C1—C2—O3 | −54 (3) | Cd1—N4—C33—C34 | −3.6 (5) |
C2—O3—C3—C4 | −7.9 (17) | C30—C29—C33—N4 | −1.5 (7) |
C2—O3—C3—C8 | −169.7 (10) | C28—C29—C33—N4 | 179.5 (5) |
O3—C3—C4—C5 | −161.6 (12) | C30—C29—C33—C34 | 177.9 (5) |
C8—C3—C4—C5 | 0.0 | C28—C29—C33—C34 | −1.1 (7) |
C3—C4—C5—C6 | 0.0 | C23—N3—C34—C26 | 1.1 (6) |
C4—C5—C6—C7 | 0.0 | Cd1—N3—C34—C26 | −178.5 (3) |
C4—C5—C6—S1 | −177.8 (10) | C23—N3—C34—C33 | 179.7 (4) |
C9—S1—C6—C5 | −19 (2) | Cd1—N3—C34—C33 | 0.1 (5) |
C9—S1—C6—C7 | 163.0 (19) | C25—C26—C34—N3 | −1.0 (7) |
C5—C6—C7—C8 | 0.0 | C27—C26—C34—N3 | 178.0 (5) |
S1—C6—C7—C8 | 177.9 (10) | C25—C26—C34—C33 | −179.6 (5) |
C6—C7—C8—C3 | 0.0 | C27—C26—C34—C33 | −0.6 (7) |
O3—C3—C8—C7 | 161.5 (12) | N4—C33—C34—N3 | 2.5 (6) |
C4—C3—C8—C7 | 0.0 | C29—C33—C34—N3 | −177.0 (4) |
C6—S1—C9—C10 | 81 (4) | N4—C33—C34—C26 | −178.9 (4) |
S1—C9—C10—O4 | 170 (3) | C29—C33—C34—C26 | 1.6 (6) |
S1—C9—C10—O5 | 2 (5) | O7—C35—C36—S2 | −1.7 (12) |
O1—C1—C2'—S3' | 149.9 (7) | O6—C35—C36—S2 | 176.3 (7) |
O2—C1—C2'—S3' | −35.9 (12) | C37—S2—C36—C35 | 80.5 (6) |
C2—C1—C2'—S3' | 116 (4) | C36—S2—C37—C38 | 62.8 (5) |
C3'—S3'—C2'—C1 | −77.5 (11) | C36—S2—C37—C42 | −123.0 (4) |
C2'—S3'—C3'—C4' | 11.5 (10) | C42—C37—C38—C39 | 0.8 (8) |
C2'—S3'—C3'—C8' | −178.2 (6) | S2—C37—C38—C39 | 174.9 (4) |
C8'—C3'—C4'—C5' | 0.0 | C37—C38—C39—C40 | 0.0 (9) |
S3'—C3'—C4'—C5' | 169.3 (11) | C43—O8—C40—C39 | 4.2 (8) |
C3'—C4'—C5'—C6' | 0.0 | C43—O8—C40—C41 | −177.4 (5) |
C4'—C5'—C6'—C7' | 0.0 | C38—C39—C40—O8 | 177.0 (5) |
C4'—C5'—C6'—O1' | 171.6 (14) | C38—C39—C40—C41 | −1.4 (8) |
C9'—O1'—C6'—C7' | 165 (2) | O8—C40—C41—C42 | −176.6 (5) |
C9'—O1'—C6'—C5' | −7 (3) | C39—C40—C41—C42 | 1.9 (8) |
C5'—C6'—C7'—C8' | 0.0 | C38—C37—C42—C41 | −0.2 (7) |
O1'—C6'—C7'—C8' | −172.6 (12) | S2—C37—C42—C41 | −174.5 (4) |
C6'—C7'—C8'—C3' | 0.0 | C40—C41—C42—C37 | −1.2 (8) |
C4'—C3'—C8'—C7' | 0.0 | C40—O8—C43—C44 | 82.8 (8) |
S3'—C3'—C8'—C7' | −171.6 (9) | O8—C43—C44—O10 | 167.3 (8) |
C6'—O1'—C9'—C10' | 83 (3) | O8—C43—C44—O9 | −7.8 (11) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H4o···O7 | 0.85 | 2.25 | 2.97 (2) | 144 |
O4′—H4′o···O7 | 0.85 | 1.75 | 2.55 (2) | 156 |
O9—H9o···O6i | 0.85 | 1.70 | 2.55 (1) | 177 |
O1w—H1w1···O2 | 0.87 | 1.97 | 2.84 (1) | 171 |
Symmetry code: (i) x+1, y, z. |