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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006665/wk6040sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006665/wk6040Isup2.hkl
Contains datablock I

CCDC reference: 270561

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.062
  • wR factor = 0.203
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for S3' PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C35 PLAT415_ALERT_2_B Short Inter D-H..H-X H4O .. H11 .. 2.00 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O2W - H2W1 ... ? PLAT430_ALERT_2_B Short Inter D...A Contact O5 .. O7 .. 2.76 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 12 PLAT215_ALERT_3_C Disordered C3 has ADP max/min Ratio ....... 3.10 PLAT215_ALERT_3_C Disordered C3' has ADP max/min Ratio ....... 3.10 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT432_ALERT_2_C Short Inter X...Y Contact O5' .. C24 .. 3.00 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 39.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 9
0 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

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)·2H2OZ = 2
Mr = 991.30F(000) = 1012
Triclinic, P1Dx = 1.516 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.496 (2) ÅCell parameters from 20057 reflections
b = 13.755 (3) Åθ = 3.2–27.5°
c = 15.052 (3) ŵ = 0.67 mm1
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 tube6669 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1414
Tmin = 0.723, Tmax = 0.912k = 1717
21315 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.062Hydrogen site location: difmap & geom
wR(F2) = 0.203H-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 parametersΔρmax = 0.96 e Å3
110 restraintsΔρmin = 0.51 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.72567 (3)0.77987 (3)0.75086 (3)0.0583 (2)
S10.0055 (2)0.7316 (3)0.5448 (3)0.0683 (8)0.50
S20.5248 (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
O10.6171 (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
O20.5550 (3)0.7270 (3)0.8142 (3)0.078 (1)
O30.341 (1)0.780 (1)0.8822 (8)0.094 (1)0.50
O40.1629 (15)0.9480 (9)0.4329 (12)0.113 (3)0.50
O50.1957 (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
O60.2042 (5)0.7418 (7)0.1796 (5)0.151 (3)
O70.3316 (5)0.8586 (8)0.2998 (4)0.164 (3)
O80.8385 (4)0.6963 (4)0.3555 (3)0.0848 (12)
O91.0133 (4)0.7054 (4)0.2510 (4)0.1065 (17)
O101.0296 (6)0.5405 (5)0.2230 (7)0.160 (3)
O1w0.5006 (12)0.5798 (9)0.9062 (9)0.239 (5)
O2w0.327 (2)0.5258 (19)1.0290 (19)0.479 (14)
N10.8939 (3)0.9077 (3)0.7743 (3)0.0583 (9)
N20.8616 (4)0.7660 (4)0.8651 (3)0.0693 (11)
N30.7219 (3)0.6215 (3)0.6267 (3)0.0608 (10)
N40.6235 (4)0.7854 (3)0.6161 (3)0.0617 (10)
C10.5454 (4)0.8217 (4)0.8555 (3)0.0592 (12)
C20.4442 (11)0.8609 (10)0.9104 (11)0.054 (3)0.50
C30.2759 (9)0.7528 (10)0.7933 (9)0.052 (2)0.50
C40.3063 (9)0.8164 (8)0.7406 (11)0.046 (2)0.50
C50.2253 (12)0.8120 (9)0.6662 (10)0.050 (2)0.50
C60.1139 (11)0.7442 (9)0.6445 (7)0.056 (3)0.50
C70.0835 (9)0.6807 (9)0.6972 (7)0.062 (3)0.50
C80.1645 (10)0.6850 (10)0.7716 (8)0.065 (3)0.50
C90.051 (5)0.849 (3)0.517 (4)0.084 (5)0.50
C100.1466 (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
C110.9085 (6)0.9756 (5)0.7310 (5)0.0785 (16)
C121.0121 (8)1.0552 (6)0.7519 (7)0.110 (3)
C131.0994 (7)1.0629 (6)0.8185 (7)0.105 (3)
C141.0880 (4)0.9923 (5)0.8662 (5)0.0781 (18)
C151.1759 (6)0.9993 (7)0.9394 (6)0.106 (3)
C161.1612 (5)0.9322 (7)0.9851 (5)0.102 (3)
C171.0540 (5)0.8486 (6)0.9623 (4)0.0809 (18)
C181.0332 (8)0.7772 (8)1.0071 (5)0.107 (3)
C190.9330 (9)0.7036 (8)0.9839 (6)0.112 (3)
C200.8464 (7)0.7000 (6)0.9112 (6)0.097 (2)
C210.9651 (4)0.8424 (4)0.8900 (4)0.0639 (13)
C220.9826 (4)0.9141 (4)0.8424 (4)0.0611 (12)
C230.7712 (5)0.5430 (5)0.6319 (5)0.0805 (17)
C240.7653 (6)0.4486 (5)0.5535 (7)0.098 (2)
C250.7051 (7)0.4361 (5)0.4710 (6)0.100 (3)
C260.6512 (5)0.5150 (5)0.4599 (4)0.0820 (19)
C270.5849 (6)0.5057 (6)0.3735 (5)0.096 (2)
C280.5322 (6)0.5830 (8)0.3683 (4)0.100 (3)
C290.5428 (5)0.6819 (6)0.4506 (4)0.0769 (17)
C300.4888 (6)0.7636 (7)0.4483 (5)0.095 (2)
C310.5022 (6)0.8509 (7)0.5267 (6)0.095 (2)
C320.5702 (6)0.8612 (5)0.6113 (5)0.0800 (16)
C330.6092 (4)0.6945 (4)0.5366 (3)0.0622 (13)
C340.6631 (4)0.6103 (4)0.5427 (4)0.0606 (12)
C350.3022 (5)0.8027 (7)0.2140 (5)0.093 (2)
C360.3845 (5)0.8085 (6)0.1436 (4)0.0838 (18)
C370.6129 (4)0.8310 (4)0.2322 (4)0.0621 (12)
C380.6395 (5)0.7366 (4)0.1768 (5)0.0742 (15)
C390.7160 (5)0.6890 (4)0.2145 (5)0.0749 (15)
C400.7661 (5)0.7365 (5)0.3085 (4)0.0687 (13)
C410.7422 (5)0.8331 (4)0.3649 (4)0.0678 (13)
C420.6647 (4)0.8789 (4)0.3262 (4)0.0662 (13)
C430.8744 (6)0.6005 (5)0.3059 (6)0.094 (2)
C440.9795 (6)0.6138 (6)0.2534 (6)0.095 (2)
H4o0.20830.94830.39040.136*0.50
H4'o0.25920.90950.39990.136*0.50
H9o1.07580.71930.22660.128*
H1w10.51130.62870.88130.286*
H1w20.42140.56070.89900.286*
H2w10.27520.54971.07410.575*
H2w20.31070.45731.02440.575*
H2a0.46840.88310.97870.064*0.50
H2b0.42720.92180.89780.064*0.50
H40.38080.86180.75510.056*0.50
H50.24560.85450.63090.060*0.50
H70.00900.63530.68270.074*0.50
H80.14420.64250.80690.078*0.50
H9a0.02070.85870.48770.101*0.50
H9b0.07150.90720.57920.101*0.50
H2'a0.42150.89880.92620.064*0.50
H2'b0.47530.83520.98020.064*0.50
H4'0.36210.88780.77360.056*0.50
H5'0.25350.89020.63970.060*0.50
H7'0.00420.64570.63960.074*0.50
H8'0.11270.64330.77350.078*0.50
H9'a0.10210.92370.58600.101*0.50
H9'b0.00170.87680.49940.101*0.50
H110.84810.97100.68480.094*
H121.02001.10210.71970.131*
H131.16811.11570.83310.126*
H151.24521.05170.95570.127*
H161.22060.93861.03290.122*
H181.09060.78041.05480.129*
H190.92010.65561.01480.134*
H200.77590.64900.89530.116*
H230.81150.55100.69030.097*
H240.80270.39600.55910.117*
H250.69850.37280.41900.120*
H270.57800.44430.31930.115*
H280.48780.57360.31110.120*
H300.44360.75750.39250.113*
H310.46610.90590.52540.114*
H320.57790.92280.66530.096*
H36a0.34300.82540.09470.101*
H36b0.40010.73800.11260.101*
H380.60580.70390.11290.089*
H390.73310.62490.17600.090*
H410.77780.86700.42830.081*
H420.64740.94310.36440.079*
H43a0.80770.55160.26020.113*
H43b0.89400.56870.35140.113*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0481 (2)0.0597 (2)0.0580 (2)0.00330 (15)0.00304 (14)0.01519 (16)
S10.0421 (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)
S20.0640 (7)0.0851 (9)0.0902 (10)0.0130 (7)0.0126 (7)0.0457 (8)
O10.062 (2)0.076 (2)0.068 (2)0.0079 (18)0.0103 (17)0.0217 (18)
O20.069 (2)0.071 (2)0.085 (3)0.0050 (19)0.024 (2)0.020 (2)
O30.080 (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)
O40.155 (8)0.100 (6)0.097 (4)0.019 (5)0.034 (5)0.052 (5)
O50.108 (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)
O60.077 (3)0.241 (8)0.136 (5)0.026 (4)0.006 (3)0.102 (6)
O70.082 (3)0.310 (10)0.083 (4)0.022 (5)0.027 (3)0.060 (5)
O80.077 (2)0.087 (3)0.104 (3)0.022 (2)0.011 (2)0.048 (2)
O90.072 (3)0.109 (4)0.164 (5)0.011 (2)0.028 (3)0.083 (4)
O100.146 (5)0.103 (4)0.248 (9)0.053 (4)0.099 (6)0.060 (5)
O1w0.296 (9)0.205 (7)0.225 (8)0.005 (7)0.014 (7)0.123 (7)
O2w0.495 (17)0.441 (16)0.478 (17)0.055 (10)0.076 (10)0.163 (11)
N10.056 (2)0.056 (2)0.061 (2)0.0081 (18)0.0166 (18)0.0187 (18)
N20.068 (3)0.070 (3)0.067 (3)0.012 (2)0.005 (2)0.025 (2)
N30.0423 (18)0.050 (2)0.078 (3)0.0041 (17)0.0146 (19)0.0109 (19)
N40.057 (2)0.067 (2)0.059 (2)0.013 (2)0.0108 (19)0.0212 (19)
C10.049 (2)0.081 (3)0.040 (2)0.011 (2)0.0000 (18)0.016 (2)
C20.058 (3)0.062 (6)0.043 (3)0.010 (3)0.004 (2)0.025 (4)
C30.051 (5)0.061 (4)0.072 (3)0.048 (4)0.032 (3)0.038 (3)
C40.045 (3)0.035 (5)0.057 (3)0.012 (3)0.014 (3)0.011 (3)
C50.058 (2)0.034 (6)0.062 (3)0.002 (4)0.011 (2)0.024 (4)
C60.051 (3)0.067 (6)0.050 (4)0.008 (4)0.014 (3)0.022 (3)
C70.060 (3)0.055 (4)0.068 (7)0.002 (3)0.029 (4)0.023 (4)
C80.075 (5)0.055 (3)0.086 (6)0.022 (3)0.040 (5)0.042 (4)
C90.072 (10)0.102 (7)0.077 (9)0.026 (6)0.002 (7)0.029 (7)
C100.094 (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)
C110.077 (3)0.077 (4)0.083 (4)0.011 (3)0.030 (3)0.031 (3)
C120.121 (6)0.080 (4)0.138 (7)0.013 (4)0.071 (6)0.048 (5)
C130.080 (4)0.071 (4)0.138 (7)0.007 (3)0.058 (5)0.010 (4)
C140.044 (2)0.070 (3)0.088 (4)0.007 (2)0.021 (3)0.009 (3)
C150.047 (3)0.103 (5)0.113 (6)0.011 (3)0.007 (3)0.023 (5)
C160.053 (3)0.124 (6)0.076 (4)0.037 (4)0.010 (3)0.031 (4)
C170.075 (3)0.099 (4)0.057 (3)0.041 (3)0.005 (3)0.004 (3)
C180.104 (5)0.138 (7)0.072 (4)0.058 (6)0.007 (4)0.016 (5)
C190.143 (8)0.120 (6)0.093 (5)0.045 (6)0.007 (5)0.057 (5)
C200.108 (5)0.091 (5)0.100 (5)0.014 (4)0.004 (4)0.051 (4)
C210.053 (2)0.070 (3)0.054 (3)0.020 (2)0.007 (2)0.002 (2)
C220.046 (2)0.058 (3)0.062 (3)0.011 (2)0.017 (2)0.001 (2)
C230.052 (3)0.068 (3)0.121 (5)0.012 (2)0.027 (3)0.031 (3)
C240.075 (4)0.068 (4)0.137 (7)0.016 (3)0.035 (4)0.018 (4)
C250.084 (4)0.060 (3)0.127 (6)0.007 (3)0.053 (4)0.004 (4)
C260.065 (3)0.073 (3)0.079 (4)0.010 (3)0.035 (3)0.001 (3)
C270.078 (4)0.098 (5)0.065 (4)0.022 (4)0.020 (3)0.008 (3)
C280.075 (4)0.144 (7)0.049 (3)0.026 (4)0.008 (3)0.021 (4)
C290.053 (3)0.110 (5)0.062 (3)0.004 (3)0.013 (2)0.035 (3)
C300.071 (4)0.146 (7)0.075 (4)0.007 (4)0.011 (3)0.059 (5)
C310.077 (4)0.127 (6)0.118 (6)0.036 (4)0.030 (4)0.080 (5)
C320.081 (4)0.091 (4)0.085 (4)0.039 (3)0.025 (3)0.040 (3)
C330.048 (2)0.073 (3)0.051 (2)0.005 (2)0.014 (2)0.013 (2)
C340.043 (2)0.059 (3)0.064 (3)0.004 (2)0.019 (2)0.008 (2)
C350.058 (3)0.150 (7)0.080 (4)0.011 (4)0.008 (3)0.057 (4)
C360.056 (3)0.126 (5)0.073 (4)0.011 (3)0.006 (3)0.046 (4)
C370.046 (2)0.064 (3)0.076 (3)0.005 (2)0.013 (2)0.029 (2)
C380.067 (3)0.064 (3)0.078 (4)0.002 (3)0.003 (3)0.017 (3)
C390.072 (3)0.059 (3)0.084 (4)0.012 (3)0.013 (3)0.017 (3)
C400.055 (3)0.073 (3)0.086 (4)0.007 (2)0.016 (3)0.040 (3)
C410.058 (3)0.068 (3)0.074 (3)0.007 (2)0.010 (2)0.025 (3)
C420.052 (2)0.065 (3)0.081 (4)0.013 (2)0.020 (2)0.026 (3)
C430.082 (4)0.084 (4)0.137 (6)0.029 (3)0.029 (4)0.058 (4)
C440.074 (4)0.082 (4)0.127 (6)0.012 (3)0.020 (4)0.037 (4)
Geometric parameters (Å, º) top
Cd1—O12.399 (4)C5'—C6'1.3900
Cd1—O22.346 (4)C5'—H5'0.9300
Cd1—N12.290 (4)C6'—C7'1.3900
Cd1—N22.334 (5)C7'—C8'1.3900
Cd1—N32.305 (4)C7'—H7'0.9300
Cd1—N42.314 (4)C8'—H8'0.9300
S1—C91.807 (11)C9'—C10'1.59 (5)
S1—C61.831 (9)C9'—H9'a0.9700
O1'—C9'1.439 (13)C9'—H9'b0.9700
O1'—C6'1.440 (12)C11—C121.403 (10)
S2—C371.781 (6)C11—H110.9300
S2—C361.783 (6)C12—C131.339 (12)
O1—C11.246 (6)C12—H120.9300
O2—C11.258 (6)C13—C141.392 (11)
O3—C31.388 (12)C13—H130.9300
O3—C21.403 (12)C14—C221.404 (7)
S3'—C3'1.737 (9)C14—C151.414 (12)
S3'—C2'1.769 (11)C15—C161.328 (12)
O4—C101.216 (8)C15—H150.9300
O4—H4o0.8500C16—C171.460 (11)
O5—C101.223 (8)C16—H160.9300
O4'—C10'1.220 (8)C17—C181.372 (12)
O4'—H4'o0.8500C17—C211.417 (8)
O5'—C10'1.215 (8)C18—C191.329 (13)
O6—C351.238 (9)C18—H180.9300
O7—C351.235 (9)C19—C201.416 (11)
O8—C401.367 (7)C19—H190.9300
O8—C431.412 (8)C20—H200.9300
O9—C441.266 (8)C21—C221.405 (8)
O9—H9o0.8500C23—C241.399 (9)
O10—C441.209 (9)C23—H230.9300
O1w—H1w10.87C24—C251.324 (12)
O1w—H1w20.89C24—H240.9300
O2w—H2w10.94C25—C261.393 (11)
O2w—H2w20.90C25—H250.9300
N1—C111.309 (7)C26—C271.420 (11)
N1—C221.370 (7)C26—C341.431 (7)
N2—C201.319 (8)C27—C281.335 (12)
N2—C211.375 (7)C27—H270.9300
N3—C231.327 (7)C28—C291.459 (10)
N3—C341.343 (7)C28—H280.9300
N4—C321.318 (7)C29—C301.386 (10)
N4—C331.366 (6)C29—C331.401 (8)
C1—C2'1.527 (9)C30—C311.330 (11)
C1—C21.532 (9)C30—H300.9300
C2—H2a0.9700C31—C321.402 (10)
C2—H2b0.9700C31—H310.9300
C3—C41.3900C32—H320.9300
C3—C81.3900C33—C341.435 (8)
C4—C51.3900C35—C361.477 (8)
C4—H40.9300C36—H36a0.9700
C5—C61.3900C36—H36b0.9700
C5—H50.9300C37—C381.370 (8)
C6—C71.3900C37—C421.375 (8)
C7—C81.3900C38—C391.389 (9)
C7—H70.9300C38—H380.9300
C8—H80.9300C39—C401.369 (9)
C9—C101.50 (5)C39—H390.9300
C9—H9a0.9700C40—C411.385 (8)
C9—H9b0.9700C41—C421.388 (8)
C2'—H2'a0.9700C41—H410.9300
C2'—H2'b0.9700C42—H420.9300
C3'—C4'1.3900C43—C441.503 (10)
C3'—C8'1.3900C43—H43a0.9700
C4'—C5'1.3900C43—H43b0.9700
C4'—H4'0.9300
O1—Cd1—O255.3 (1)O4'—C10'—C9'112.5 (13)
O1—Cd1—N194.9 (1)N1—C11—C12122.4 (7)
O1—Cd1—N2100.7 (2)N1—C11—H11118.8
O1—Cd1—N3148.5 (1)C12—C11—H11118.8
O1—Cd1—N490.6 (1)C13—C12—C11119.3 (8)
O2—Cd1—N1146.1 (1)C13—C12—H12120.4
O2—Cd1—N295.6 (2)C11—C12—H12120.4
O2—Cd1—N398.8 (1)C12—C13—C14120.4 (6)
O2—Cd1—N495.6 (2)C12—C13—H13119.8
N1—Cd1—N3114.2 (1)C14—C13—H13119.8
N1—Cd1—N272.6 (2)C13—C14—C22117.9 (7)
N1—Cd1—N4100.9 (2)C13—C14—C15122.5 (7)
N2—Cd1—N399.5 (2)C22—C14—C15119.5 (7)
N2—Cd1—N4167.3 (2)C16—C15—C14121.1 (7)
N3—Cd1—N472.8 (2)C16—C15—H15119.4
C9—S1—C6105.8 (17)C14—C15—H15119.4
C9'—O1'—C6'112 (2)C15—C16—C17121.5 (7)
C37—S2—C36102.9 (3)C15—C16—H16119.2
C1—O1—Cd189.7 (3)C17—C16—H16119.2
C1—O2—Cd191.8 (3)C18—C17—C21118.2 (7)
C3—O3—C2119.1 (12)C18—C17—C16124.4 (7)
C3'—S3'—C2'100.5 (7)C21—C17—C16117.4 (7)
C10—O4—H4o120.0C19—C18—C17121.6 (7)
C10'—O4'—H4'o120.0C19—C18—H18119.2
C40—O8—C43120.5 (6)C17—C18—H18119.2
C44—O9—H9o120.0C18—C19—C20118.4 (8)
H1w1—O1w—H1w2102.3C18—C19—H19120.8
H2w1—O2w—H2w296C20—C19—H19120.8
C11—N1—C22119.1 (5)N2—C20—C19122.8 (8)
C11—N1—Cd1125.3 (4)N2—C20—H20118.6
C22—N1—Cd1115.6 (3)C19—C20—H20118.6
C20—N2—C21118.5 (6)N2—C21—C22119.4 (5)
C20—N2—Cd1127.8 (5)N2—C21—C17120.5 (6)
C21—N2—Cd1113.5 (4)C22—C21—C17120.1 (5)
C23—N3—C34118.9 (5)N1—C22—C14120.9 (6)
C23—N3—Cd1126.1 (4)N1—C22—C21118.7 (4)
C34—N3—Cd1115.0 (3)C14—C22—C21120.3 (6)
C32—N4—C33118.3 (5)N3—C23—C24123.0 (7)
C32—N4—Cd1127.0 (4)N3—C23—H23118.5
C33—N4—Cd1114.3 (4)C24—C23—H23118.5
O1—C1—O2123.2 (4)C25—C24—C23118.3 (7)
O1—C1—C2'123.8 (6)C25—C24—H24120.8
O2—C1—C2'112.8 (6)C23—C24—H24120.8
O1—C1—C2109.3 (6)C24—C25—C26122.0 (6)
O2—C1—C2127.4 (7)C24—C25—H25119.0
O3—C2—C1110.2 (10)C26—C25—H25119.0
O3—C2—H2a109.6C25—C26—C27124.4 (6)
C1—C2—H2a109.6C25—C26—C34116.5 (7)
O3—C2—H2b109.6C27—C26—C34119.1 (7)
C1—C2—H2b109.6C28—C27—C26121.5 (6)
H2a—C2—H2b108.1C28—C27—H27119.3
O3—C3—C4118.4 (10)C26—C27—H27119.3
O3—C3—C8119.0 (10)C27—C28—C29121.4 (7)
C4—C3—C8120.0C27—C28—H28119.3
C3—C4—C5120.0C29—C28—H28119.3
C3—C4—H4120.0C30—C29—C33118.2 (6)
C5—C4—H4120.0C30—C29—C28123.1 (7)
C4—C5—C6120.0C33—C29—C28118.7 (7)
C4—C5—H5120.0C31—C30—C29119.4 (7)
C6—C5—H5120.0C31—C30—H30120.3
C5—C6—C7120.0C29—C30—H30120.3
C5—C6—S1122.0 (6)C30—C31—C32120.8 (7)
C7—C6—S1118.0 (6)C30—C31—H31119.6
C8—C7—C6120.0C32—C31—H31119.6
C8—C7—H7120.0N4—C32—C31121.5 (7)
C6—C7—H7120.0N4—C32—H32119.2
C7—C8—C3120.0C31—C32—H32119.2
C7—C8—H8120.0N4—C33—C29121.7 (6)
C3—C8—H8120.0N4—C33—C34118.4 (5)
C10—C9—S1130 (3)C29—C33—C34119.8 (5)
C10—C9—H9a104.8N3—C34—C26121.2 (6)
S1—C9—H9a104.8N3—C34—C33119.3 (4)
C10—C9—H9b104.8C26—C34—C33119.5 (6)
S1—C9—H9b104.8O7—C35—O6124.7 (7)
H9a—C9—H9b105.8O7—C35—C36120.3 (6)
O4—C10—O5119.8 (12)O6—C35—C36115.0 (7)
O4—C10—C9126.5 (18)C35—C36—S2118.8 (5)
O5—C10—C9112.5 (17)C35—C36—H36a107.6
C1—C2'—S3'116.5 (8)S2—C36—H36a107.6
C1—C2'—H2'a108.2C35—C36—H36b107.6
S3'—C2'—H2'a108.2S2—C36—H36b107.6
C1—C2'—H2'b108.2H36a—C36—H36b107.1
S3'—C2'—H2'b108.2C38—C37—C42118.7 (5)
H2'a—C2'—H2'b107.3C38—C37—S2122.4 (5)
C4'—C3'—C8'120.0C42—C37—S2118.6 (4)
C4'—C3'—S3'131.6 (7)C37—C38—C39121.0 (6)
C8'—C3'—S3'107.7 (7)C37—C38—H38119.5
C3'—C4'—C5'120.0C39—C38—H38119.5
C3'—C4'—H4'120.0C40—C39—C38119.9 (5)
C5'—C4'—H4'120.0C40—C39—H39120.0
C4'—C5'—C6'120.0C38—C39—H39120.0
C4'—C5'—H5'120.0O8—C40—C39125.9 (6)
C6'—C5'—H5'120.0O8—C40—C41114.3 (6)
C7'—C6'—C5'120.0C39—C40—C41119.7 (5)
C7'—C6'—O1'113.6 (8)C40—C41—C42119.4 (5)
C5'—C6'—O1'125.9 (8)C40—C41—H41120.3
C6'—C7'—C8'120.0C42—C41—H41120.3
C6'—C7'—H7'120.0C37—C42—C41121.1 (5)
C8'—C7'—H7'120.0C37—C42—H42119.5
C7'—C8'—C3'120.0C41—C42—H42119.5
C7'—C8'—H8'120.0O8—C43—C44114.2 (6)
C3'—C8'—H8'120.0O8—C43—H43a108.7
O1'—C9'—C10'106 (3)C44—C43—H43a108.7
O1'—C9'—H9'a110.6O8—C43—H43b108.7
C10'—C9'—H9'a110.6C44—C43—H43b108.7
O1'—C9'—H9'b110.6H43a—C43—H43b107.6
C10'—C9'—H9'b110.6O10—C44—O9125.3 (7)
H9'a—C9'—H9'b108.7O10—C44—C43118.8 (7)
O5'—C10'—O4'121.6 (12)O9—C44—C43115.6 (6)
O5'—C10'—C9'125.6 (13)
N1—Cd1—O1—C1163.3 (3)O1'—C9'—C10'—O5'4 (5)
N3—Cd1—O1—C138.8 (5)O1'—C9'—C10'—O4'177 (2)
N4—Cd1—O1—C195.6 (3)C22—N1—C11—C120.1 (8)
N2—Cd1—O1—C190.1 (3)Cd1—N1—C11—C12177.1 (4)
O2—Cd1—O1—C10.8 (3)N1—C11—C12—C130.3 (10)
N1—Cd1—O2—C133.0 (5)C11—C12—C13—C140.4 (11)
N3—Cd1—O2—C1159.5 (3)C12—C13—C14—C220.3 (9)
N4—Cd1—O2—C186.1 (3)C12—C13—C14—C15177.9 (6)
N2—Cd1—O2—C199.9 (3)C13—C14—C15—C16178.4 (6)
O1—Cd1—O2—C10.8 (3)C22—C14—C15—C160.8 (9)
N3—Cd1—N1—C1187.6 (4)C14—C15—C16—C170.1 (10)
N4—Cd1—N1—C1111.7 (4)C15—C16—C17—C18179.7 (7)
N2—Cd1—N1—C11179.6 (4)C15—C16—C17—C210.8 (8)
O2—Cd1—N1—C11106.0 (5)C21—C17—C18—C190.2 (10)
O1—Cd1—N1—C1179.9 (4)C16—C17—C18—C19179.1 (7)
N3—Cd1—N1—C2295.1 (3)C17—C18—C19—C200.1 (12)
N4—Cd1—N1—C22171.1 (3)C21—N2—C20—C191.1 (10)
N2—Cd1—N1—C222.4 (3)Cd1—N2—C20—C19175.7 (6)
O2—Cd1—N1—C2271.2 (4)C18—C19—C20—N20.6 (13)
O1—Cd1—N1—C2297.3 (3)C20—N2—C21—C22179.5 (5)
N1—Cd1—N2—C20178.2 (6)Cd1—N2—C21—C224.1 (5)
N3—Cd1—N2—C2069.2 (6)C20—N2—C21—C171.1 (7)
N4—Cd1—N2—C20120.9 (8)Cd1—N2—C21—C17176.5 (4)
O2—Cd1—N2—C2030.7 (6)C18—C17—C21—N20.7 (8)
O1—Cd1—N2—C2086.4 (6)C16—C17—C21—N2179.7 (4)
N1—Cd1—N2—C213.3 (3)C18—C17—C21—C22179.9 (5)
N3—Cd1—N2—C21115.9 (3)C16—C17—C21—C220.9 (7)
N4—Cd1—N2—C2164.2 (8)C11—N1—C22—C140.2 (6)
O2—Cd1—N2—C21144.2 (3)Cd1—N1—C22—C14177.2 (3)
O1—Cd1—N2—C2188.5 (3)C11—N1—C22—C21178.6 (4)
N1—Cd1—N3—C2384.5 (4)Cd1—N1—C22—C211.2 (5)
N4—Cd1—N3—C23179.0 (4)C13—C14—C22—N10.1 (7)
N2—Cd1—N3—C239.4 (4)C15—C14—C22—N1177.6 (5)
O2—Cd1—N3—C2387.9 (4)C13—C14—C22—C21178.4 (5)
O1—Cd1—N3—C23119.8 (4)C15—C14—C22—C210.7 (7)
N1—Cd1—N3—C3495.9 (3)N2—C21—C22—N12.1 (6)
N4—Cd1—N3—C341.4 (3)C17—C21—C22—N1178.5 (4)
N2—Cd1—N3—C34171.0 (3)N2—C21—C22—C14179.6 (4)
O2—Cd1—N3—C3491.8 (3)C17—C21—C22—C140.2 (6)
O1—Cd1—N3—C3459.8 (5)C34—N3—C23—C240.3 (8)
N1—Cd1—N4—C3271.8 (5)Cd1—N3—C23—C24179.9 (4)
N3—Cd1—N4—C32176.0 (5)N3—C23—C24—C251.8 (9)
N2—Cd1—N4—C32130.0 (7)C23—C24—C25—C261.9 (10)
O2—Cd1—N4—C3278.4 (5)C24—C25—C26—C27179.5 (6)
O1—Cd1—N4—C3223.3 (5)C24—C25—C26—C340.6 (9)
N1—Cd1—N4—C33114.8 (3)C25—C26—C27—C28177.9 (6)
N3—Cd1—N4—C332.6 (3)C34—C26—C27—C281.0 (9)
N2—Cd1—N4—C3356.7 (8)C26—C27—C28—C291.6 (10)
O2—Cd1—N4—C3394.9 (3)C27—C28—C29—C30179.5 (6)
O1—Cd1—N4—C33150.1 (3)C27—C28—C29—C330.5 (9)
Cd1—O1—C1—O21.4 (5)C33—C29—C30—C310.5 (9)
Cd1—O1—C1—C2'175.1 (8)C28—C29—C30—C31179.5 (6)
Cd1—O1—C1—C2175.0 (7)C29—C30—C31—C320.0 (10)
Cd1—O2—C1—O11.4 (5)C33—N4—C32—C311.3 (8)
Cd1—O2—C1—C2'175.7 (7)Cd1—N4—C32—C31174.4 (4)
Cd1—O2—C1—C2174.2 (9)C30—C31—C32—N40.4 (10)
C3—O3—C2—C173.9 (17)C32—N4—C33—C291.9 (7)
O1—C1—C2—O3155.2 (9)Cd1—N4—C33—C29175.8 (3)
O2—C1—C2—O320.9 (16)C32—N4—C33—C34177.6 (5)
C2'—C1—C2—O354 (3)Cd1—N4—C33—C343.6 (5)
C2—O3—C3—C47.9 (17)C30—C29—C33—N41.5 (7)
C2—O3—C3—C8169.7 (10)C28—C29—C33—N4179.5 (5)
O3—C3—C4—C5161.6 (12)C30—C29—C33—C34177.9 (5)
C8—C3—C4—C50.0C28—C29—C33—C341.1 (7)
C3—C4—C5—C60.0C23—N3—C34—C261.1 (6)
C4—C5—C6—C70.0Cd1—N3—C34—C26178.5 (3)
C4—C5—C6—S1177.8 (10)C23—N3—C34—C33179.7 (4)
C9—S1—C6—C519 (2)Cd1—N3—C34—C330.1 (5)
C9—S1—C6—C7163.0 (19)C25—C26—C34—N31.0 (7)
C5—C6—C7—C80.0C27—C26—C34—N3178.0 (5)
S1—C6—C7—C8177.9 (10)C25—C26—C34—C33179.6 (5)
C6—C7—C8—C30.0C27—C26—C34—C330.6 (7)
O3—C3—C8—C7161.5 (12)N4—C33—C34—N32.5 (6)
C4—C3—C8—C70.0C29—C33—C34—N3177.0 (4)
C6—S1—C9—C1081 (4)N4—C33—C34—C26178.9 (4)
S1—C9—C10—O4170 (3)C29—C33—C34—C261.6 (6)
S1—C9—C10—O52 (5)O7—C35—C36—S21.7 (12)
O1—C1—C2'—S3'149.9 (7)O6—C35—C36—S2176.3 (7)
O2—C1—C2'—S3'35.9 (12)C37—S2—C36—C3580.5 (6)
C2—C1—C2'—S3'116 (4)C36—S2—C37—C3862.8 (5)
C3'—S3'—C2'—C177.5 (11)C36—S2—C37—C42123.0 (4)
C2'—S3'—C3'—C4'11.5 (10)C42—C37—C38—C390.8 (8)
C2'—S3'—C3'—C8'178.2 (6)S2—C37—C38—C39174.9 (4)
C8'—C3'—C4'—C5'0.0C37—C38—C39—C400.0 (9)
S3'—C3'—C4'—C5'169.3 (11)C43—O8—C40—C394.2 (8)
C3'—C4'—C5'—C6'0.0C43—O8—C40—C41177.4 (5)
C4'—C5'—C6'—C7'0.0C38—C39—C40—O8177.0 (5)
C4'—C5'—C6'—O1'171.6 (14)C38—C39—C40—C411.4 (8)
C9'—O1'—C6'—C7'165 (2)O8—C40—C41—C42176.6 (5)
C9'—O1'—C6'—C5'7 (3)C39—C40—C41—C421.9 (8)
C5'—C6'—C7'—C8'0.0C38—C37—C42—C410.2 (7)
O1'—C6'—C7'—C8'172.6 (12)S2—C37—C42—C41174.5 (4)
C6'—C7'—C8'—C3'0.0C40—C41—C42—C371.2 (8)
C4'—C3'—C8'—C7'0.0C40—O8—C43—C4482.8 (8)
S3'—C3'—C8'—C7'171.6 (9)O8—C43—C44—O10167.3 (8)
C6'—O1'—C9'—C10'83 (3)O8—C43—C44—O97.8 (11)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4o···O70.852.252.97 (2)144
O4—H4o···O70.851.752.55 (2)156
O9—H9o···O6i0.851.702.55 (1)177
O1w—H1w1···O20.871.972.84 (1)171
Symmetry code: (i) x+1, y, z.
 

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