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The title complex, [Sm2(C6H13NO2)4(H2O)8](ClO4)6, contains dimeric [Sm2(Ile)4(H2O)8]6+cations (Ile is L-isoleucine) and perchlorate anions. The two Sm3+ cations lie on a crystallographic twofold rotation axis. The four isoleucine mol­ecules act as bridging ligands, linking two Sm3+ ions through their carboxyl O atoms. Each Sm3+ ion is also coordinated by four water mol­ecules to complete eightfold coordination in a square antiprismatic fashion. One of the three perchlorate anions in the asymmetric unit is disordered.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803027557/hb6004sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803027557/hb6004Isup2.hkl
Contains datablock I

CCDC reference: 231809

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.024 Å
  • H-atom completeness 77%
  • Disorder in solvent or counterion
  • R factor = 0.052
  • wR factor = 0.139
  • Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.68 Ratio PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C3 PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 24 PLAT430_ALERT_2_B Short Inter D...A Contact OW1 .. O9 = 2.84 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact OW2 .. O5 = 2.78 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact OW3 .. O16 = 2.83 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O13' .. O13' = 2.66 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.398 0.473 Tmin and Tmax expected: 0.337 0.473 RR = 1.180 Please check that your absorption correction is appropriate. CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 1566.22 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 24.00 288.26 H 1.01 52.00 52.42 N 14.01 4.00 56.03 O 16.00 39.99 639.83 Cl 35.45 6.00 212.65 Sm 150.36 2.00 300.72 Calculated formula weight 1549.91 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 1566.22 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.18 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... = 5 PLAT221_ALERT_4_C Large Solvent/Anion O Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.23 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Sm1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Sm2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C9 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3' PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl2 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C3 - C4 = 1.43 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact OW1 .. O13 = 2.85 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact OW3 .. O10 = 2.85 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact OW4 .. O6 = 2.85 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C9 .. O14' = 2.98 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C10 .. O13' = 2.98 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C10 .. O15' = 2.98 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C10 .. Cl3' = 3.23 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C12 .. O13' = 3.00 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C12 .. O14' = 3.00 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 65.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT731_ALERT_1_C Bond Calc 1.45(3), Rep 1.443(12) ...... 2.50 su-Rat CL2 -O11 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 Cl O4
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C24 H68 Cl6 N4 O40 Sm2 Atom count from the _atom_site data: C24 H52 Cl6.002999 N4 O39.99200 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C24 H68 Cl6 N4 O40 Sm2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 48.00 48.00 0.00 H 136.00 104.00 32.00 Cl 12.00 12.00 0.00 N 8.00 8.00 0.00 O 80.00 79.98 0.02 Sm 4.00 4.00 0.00 REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.02 From the CIF: _reflns_number_total 3400 Count of symmetry unique reflns 3084 Completeness (_total/calc) 110.25% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 316 Fraction of Friedel pairs measured 0.102 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 35 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 8 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 5 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: P4 Software (Siemens, 1995); cell refinement: P4 Software; data reduction: P4 Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1994); software used to prepare material for publication: SHELXL9.

Tetra-µ-alpha-isoleucine-bis[tetraaquasamarium(III)] hexaperchlorate top
Crystal data top
[Sm2(C6H13NO2)4(H2O)8](ClO4)6F(000) = 1572
Mr = 1566.22Dx = 1.759 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C2yCell parameters from 26 reflections
a = 21.682 (3) Åθ = 5.2–13.8°
b = 10.3815 (19) ŵ = 2.34 mm1
c = 15.177 (4) ÅT = 293 K
β = 120.03 (3)°Prismatic, colorless
V = 2957.7 (14) Å30.52 × 0.40 × 0.32 mm
Z = 2
Data collection top
Siemens P4
diffractometer
3009 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Graphite monochromatorθmax = 26.0°, θmin = 1.9°
ω scansh = 2526
Absorption correction: ψ scan
(Sheldrick, 1983)
k = 112
Tmin = 0.398, Tmax = 0.473l = 1818
6875 measured reflections3 standard reflections every 97 reflections
3400 independent reflections intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.052H-atom parameters constrained
wR(F2) = 0.139 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.050
3400 reflectionsΔρmax = 1.17 e Å3
338 parametersΔρmin = 1.03 e Å3
49 restraintsAbsolute structure: Flack (1983), XXXX Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (3)
Special details top

Experimental. ? # Insert any comments here.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sm10.50000.83519 (6)0.50000.0408 (2)
Sm20.50000.40682 (6)0.50000.0474 (3)
OW10.5542 (6)0.9625 (15)0.6591 (9)0.080 (4)
OW20.4108 (6)0.9822 (14)0.4967 (9)0.068 (3)
OW30.5533 (6)0.2737 (16)0.6536 (10)0.081 (4)
OW40.4064 (7)0.2632 (16)0.4978 (11)0.083 (4)
O10.6138 (6)0.7406 (15)0.6167 (9)0.067 (3)
O20.5993 (6)0.5239 (14)0.6034 (9)0.064 (3)
O30.4692 (5)0.7039 (10)0.5949 (8)0.060 (3)
O40.4664 (5)0.4947 (11)0.6171 (8)0.061 (3)
N10.7524 (6)0.7205 (18)0.6996 (11)0.092 (5)
H1A0.74170.72290.63490.110*
H1B0.79910.70960.73950.110*
H1C0.73940.79430.71550.110*
N20.4127 (8)0.5139 (14)0.7390 (11)0.082 (4)
H2A0.39700.45290.69150.098*
H2B0.38090.52640.75890.098*
H2C0.45390.48940.79210.098*
C10.6360 (5)0.618 (2)0.6380 (7)0.051 (2)
C20.7145 (6)0.613 (3)0.7144 (9)0.063 (3)
H20.73350.53330.70320.075*
C30.7267 (6)0.609 (2)0.8240 (9)0.068 (4)
H30.70460.68730.83250.081*
C40.6931 (10)0.502 (2)0.8424 (17)0.106 (7)
H4A0.71860.42460.84660.127*
H4B0.64480.49480.78770.127*
H4C0.69340.51500.90530.127*
C50.8078 (8)0.616 (5)0.9061 (12)0.132 (11)
H5A0.83090.68050.88620.159*
H5B0.82990.53360.90980.159*
C60.8181 (12)0.649 (5)1.0082 (14)0.186 (14)
H6A0.77950.61491.01470.223*
H6B0.81930.74141.01560.223*
H6C0.86230.61361.06020.223*
C70.4561 (5)0.609 (2)0.6316 (8)0.050 (3)
C80.4229 (6)0.634 (2)0.6973 (9)0.058 (3)
H80.37580.67230.65380.070*
C90.4691 (7)0.7350 (14)0.7825 (10)0.058 (3)
H90.47390.81330.75030.069*
C100.4309 (10)0.770 (2)0.8454 (13)0.095 (6)
H10A0.38200.79150.79930.114*
H10B0.45440.84260.88870.114*
H10C0.43320.69770.88620.114*
C110.5429 (9)0.682 (2)0.8543 (14)0.109 (7)
H11A0.53950.61570.89690.131*
H11B0.56180.64200.81490.131*
C120.5930 (12)0.786 (3)0.9206 (15)0.186 (14)
H12A0.57770.86760.88630.223*
H12B0.64030.76780.93400.223*
H12C0.59280.78990.98370.223*
Cl10.75194 (18)1.4054 (4)0.5258 (3)0.0687 (9)
O50.8066 (7)1.3472 (18)0.5142 (13)0.131 (6)
O60.6846 (7)1.361 (3)0.4326 (10)0.181 (13)
O70.7483 (7)1.3457 (15)0.6075 (8)0.103 (4)
O80.7497 (14)1.5386 (11)0.5271 (19)0.196 (12)
Cl20.7407 (2)1.0627 (5)0.7789 (4)0.0823 (11)
O90.7031 (7)0.9637 (14)0.7979 (12)0.116 (5)
O100.6914 (9)1.1669 (16)0.725 (2)0.244 (17)
O110.7652 (12)1.012 (2)0.7131 (17)0.207 (11)
O120.8003 (8)1.102 (3)0.8715 (11)0.195 (11)
Cl30.4628 (3)1.1715 (6)0.7883 (5)0.0844 (17)*0.804 (11)
O130.4645 (12)1.079 (2)0.7237 (16)0.168 (11)*0.804 (11)
O140.3946 (9)1.221 (3)0.7585 (19)0.190 (12)*0.804 (11)
O150.4927 (11)1.117 (3)0.8919 (12)0.165 (8)*0.804 (11)
O160.5115 (9)1.2791 (16)0.8028 (14)0.115 (6)*0.804 (11)
Cl3'0.4814 (9)1.0524 (14)0.8173 (12)0.049 (5)*0.195 (11)
O13'0.5103 (17)1.017 (3)0.9207 (17)0.37 (8)*0.195 (11)
O14'0.519 (2)0.999 (2)0.771 (3)0.37 (8)*0.195 (11)
O15'0.4063 (13)1.034 (4)0.757 (3)0.37 (8)*0.195 (11)
O16'0.493 (3)1.1952 (18)0.818 (4)0.37 (8)*0.195 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sm10.0373 (4)0.0430 (5)0.0549 (4)0.0000.0327 (3)0.000
Sm20.0472 (5)0.0399 (5)0.0751 (6)0.0000.0456 (5)0.000
OW10.082 (8)0.081 (10)0.093 (7)0.003 (8)0.057 (6)0.019 (8)
OW20.078 (7)0.056 (7)0.096 (7)0.015 (7)0.063 (6)0.011 (7)
OW30.076 (7)0.076 (9)0.113 (9)0.023 (7)0.064 (7)0.046 (8)
OW40.072 (7)0.067 (8)0.144 (11)0.006 (8)0.080 (8)0.006 (10)
O10.043 (5)0.073 (8)0.086 (7)0.005 (5)0.033 (5)0.003 (7)
O20.059 (6)0.071 (7)0.073 (6)0.011 (6)0.042 (5)0.012 (6)
O30.063 (5)0.058 (7)0.076 (6)0.004 (5)0.049 (5)0.001 (5)
O40.073 (6)0.050 (6)0.086 (6)0.001 (5)0.060 (5)0.002 (5)
N10.044 (5)0.126 (13)0.113 (10)0.009 (7)0.045 (6)0.032 (10)
N20.121 (11)0.076 (8)0.103 (9)0.013 (9)0.097 (10)0.007 (8)
C10.046 (5)0.064 (7)0.052 (5)0.012 (11)0.032 (4)0.005 (11)
C20.042 (5)0.071 (9)0.083 (7)0.004 (10)0.037 (5)0.008 (12)
C30.058 (6)0.069 (11)0.081 (7)0.029 (9)0.039 (6)0.035 (10)
C40.082 (11)0.121 (18)0.133 (15)0.019 (12)0.069 (11)0.040 (15)
C50.065 (8)0.25 (3)0.081 (9)0.01 (2)0.031 (7)0.05 (2)
C60.102 (10)0.35 (4)0.073 (7)0.06 (2)0.023 (7)0.027 (17)
C70.049 (5)0.056 (10)0.061 (5)0.004 (7)0.040 (4)0.015 (8)
C80.052 (5)0.061 (9)0.074 (6)0.006 (9)0.041 (5)0.010 (10)
C90.063 (7)0.056 (7)0.060 (6)0.013 (6)0.035 (6)0.013 (6)
C100.093 (11)0.117 (15)0.085 (10)0.027 (12)0.053 (9)0.026 (11)
C110.085 (11)0.122 (17)0.082 (10)0.015 (12)0.013 (9)0.020 (11)
C120.102 (10)0.35 (4)0.073 (7)0.06 (2)0.023 (7)0.027 (17)
Cl10.0571 (17)0.085 (2)0.084 (2)0.0053 (18)0.0500 (17)0.0065 (19)
O50.097 (10)0.143 (15)0.196 (16)0.019 (11)0.105 (11)0.041 (16)
O60.097 (10)0.33 (4)0.124 (11)0.024 (19)0.059 (9)0.04 (2)
O70.118 (9)0.132 (12)0.092 (7)0.010 (10)0.077 (7)0.025 (9)
O80.32 (4)0.106 (13)0.27 (3)0.05 (2)0.23 (3)0.037 (18)
Cl20.0573 (19)0.098 (3)0.095 (3)0.0102 (19)0.0408 (19)0.015 (2)
O90.106 (10)0.101 (11)0.159 (13)0.026 (9)0.080 (10)0.013 (11)
O100.154 (17)0.118 (18)0.54 (5)0.031 (15)0.23 (3)0.06 (3)
O110.26 (2)0.21 (2)0.31 (3)0.01 (2)0.25 (2)0.04 (3)
O120.138 (13)0.20 (2)0.134 (12)0.084 (19)0.015 (10)0.004 (19)
Geometric parameters (Å, º) top
Sm1—O3i2.310 (10)C5—C61.49 (3)
Sm1—O32.310 (10)C5—H5A0.9700
Sm1—OW2i2.445 (12)C5—H5B0.9700
Sm1—OW22.445 (12)C6—H6A0.9600
Sm1—O1i2.411 (12)C6—H6B0.9600
Sm1—O12.411 (12)C6—H6C0.9600
Sm1—OW12.474 (13)C7—C81.518 (15)
Sm1—OW1i2.474 (13)C8—C91.57 (2)
Sm2—O22.279 (13)C8—H80.9800
Sm2—O2i2.279 (13)C9—C101.59 (2)
Sm2—O4i2.412 (9)C9—C111.52 (2)
Sm2—O42.412 (9)C9—H90.9800
Sm2—OW3i2.446 (12)C10—H10A0.9600
Sm2—OW32.446 (12)C10—H10B0.9600
Sm2—OW42.505 (13)C10—H10C0.9600
Sm2—OW4i2.505 (13)C11—C121.51 (3)
O1—C11.34 (3)C11—H11A0.9700
O2—C11.20 (2)C11—H11B0.9700
O3—C71.23 (2)C12—H12A0.9600
O4—C71.25 (3)C12—H12B0.9600
N1—C21.46 (3)C12—H12C0.9600
N1—H1A0.8900Cl1—O81.385 (12)
N1—H1B0.8900Cl1—O71.424 (9)
N1—H1C0.8900Cl1—O51.417 (11)
N2—C81.47 (3)Cl1—O61.509 (13)
N2—H2A0.8900Cl2—O121.413 (11)
N2—H2B0.8900Cl2—O101.450 (13)
N2—H2C0.8900Cl2—O91.428 (11)
C1—C21.507 (14)Cl2—O111.443 (12)
C2—C31.550 (14)Cl3—O141.408 (14)
C2—H20.9800Cl3—O131.388 (14)
C3—C41.43 (3)Cl3—O151.481 (13)
C3—C51.568 (19)Cl3—O161.476 (14)
C3—H30.9800Cl3'—O13'1.418 (18)
C4—H4A0.9600Cl3'—O16'1.503 (17)
C4—H4B0.9600Cl3'—O15'1.425 (18)
C4—H4C0.9600Cl3'—O14'1.426 (19)
O3i—Sm1—O3107.7 (5)C4—C3—C5111 (2)
O3i—Sm1—OW2i84.8 (4)C4—C3—C2113.6 (19)
O3—Sm1—OW2i145.9 (4)C5—C3—C2111.8 (11)
O3i—Sm1—OW2145.9 (4)C4—C3—H3106.7
O3—Sm1—OW284.8 (4)C5—C3—H3106.6
OW2i—Sm1—OW2102.7 (6)C2—C3—H3106.7
O3i—Sm1—O1i79.1 (4)C3—C4—H4A109.5
O3—Sm1—O1i73.1 (4)C3—C4—H4B109.5
OW2i—Sm1—O1i141.0 (4)H4A—C4—H4B109.5
OW2—Sm1—O1i74.4 (5)C3—C4—H4C109.5
O3i—Sm1—O173.1 (4)H4A—C4—H4C109.5
O3—Sm1—O179.1 (4)H4B—C4—H4C109.5
OW2i—Sm1—O174.4 (5)C3—C5—C6111.2 (14)
OW2—Sm1—O1141.0 (4)C3—C5—H5A109.4
O1i—Sm1—O1131.9 (7)C6—C5—H5A109.4
O3i—Sm1—OW1141.2 (4)C3—C5—H5B109.4
O3—Sm1—OW181.4 (4)C6—C5—H5B109.4
OW2i—Sm1—OW170.2 (4)H5A—C5—H5B108.0
OW2—Sm1—OW170.8 (4)C5—C6—H6A109.5
O1i—Sm1—OW1138.3 (4)C5—C6—H6B109.5
O1—Sm1—OW171.8 (5)H6A—C6—H6B109.5
O3i—Sm1—OW1i81.4 (4)C5—C6—H6C109.5
O3—Sm1—OW1i141.2 (4)H6A—C6—H6C109.5
OW2i—Sm1—OW1i70.8 (4)H6B—C6—H6C109.5
OW2—Sm1—OW1i70.2 (4)O4—C7—O3125.4 (11)
O1i—Sm1—OW1i71.8 (5)O4—C7—C8117.7 (16)
O1—Sm1—OW1i138.3 (4)O3—C7—C8116.8 (17)
OW1—Sm1—OW1i115.4 (7)N2—C8—C7111.2 (17)
O2—Sm2—O2i115.5 (7)N2—C8—C9112.5 (11)
O2—Sm2—O4i77.0 (4)C7—C8—C9109.8 (11)
O2i—Sm2—O4i79.7 (4)N2—C8—H8107.7
O2—Sm2—O479.7 (4)C7—C8—H8107.7
O2i—Sm2—O477.0 (4)C9—C8—H8107.7
O4i—Sm2—O4135.5 (5)C8—C9—C10109.7 (11)
O2—Sm2—OW3i142.2 (4)C8—C9—C11110.8 (14)
O2i—Sm2—OW3i79.2 (5)C10—C9—C11109.4 (13)
O4i—Sm2—OW3i71.6 (4)C8—C9—H9109.0
O4—Sm2—OW3i138.0 (4)C10—C9—H9109.0
O2—Sm2—OW379.2 (5)C11—C9—H9109.0
O2i—Sm2—OW3142.2 (4)C9—C10—H10A109.5
O4i—Sm2—OW3138.0 (3)C9—C10—H10B109.5
O4—Sm2—OW371.6 (4)H10A—C10—H10B109.5
OW3i—Sm2—OW3111.2 (8)C9—C10—H10C109.5
O2—Sm2—OW4143.8 (4)H10A—C10—H10C109.5
O2i—Sm2—OW480.1 (5)H10B—C10—H10C109.5
O4i—Sm2—OW4139.2 (4)C12—C11—C9111.3 (18)
O4—Sm2—OW472.2 (4)C12—C11—H11A109.4
OW3i—Sm2—OW470.0 (4)C9—C11—H11A109.4
OW3—Sm2—OW470.7 (5)C12—C11—H11B109.4
O2—Sm2—OW4i80.1 (5)C9—C11—H11B109.4
O2i—Sm2—OW4i143.8 (4)H11A—C11—H11B108.0
O4i—Sm2—OW4i72.2 (4)C11—C12—H12A109.5
O4—Sm2—OW4i139.2 (4)C11—C12—H12B109.5
OW3i—Sm2—OW4i70.7 (5)H12A—C12—H12B109.5
OW3—Sm2—OW4i70.0 (4)C11—C12—H12C109.5
OW4—Sm2—OW4i106.9 (7)H12A—C12—H12C109.5
C1—O1—Sm1132.4 (10)H12B—C12—H12C109.5
C1—O2—Sm2157.7 (12)O8—Cl1—O7113.9 (10)
C7—O3—Sm1163.0 (10)O8—Cl1—O5117.7 (10)
C7—O4—Sm2129.5 (9)O7—Cl1—O5109.7 (8)
C2—N1—H1A109.5O8—Cl1—O6107.1 (11)
C2—N1—H1B109.5O7—Cl1—O6103.6 (9)
H1A—N1—H1B109.5O5—Cl1—O6103.3 (9)
C2—N1—H1C109.5O12—Cl2—O10112.9 (12)
H1A—N1—H1C109.5O12—Cl2—O9109.8 (10)
H1B—N1—H1C109.5O10—Cl2—O9108.3 (8)
C8—N2—H2A109.5O12—Cl2—O11109.0 (11)
C8—N2—H2B109.5O10—Cl2—O11107.9 (12)
H2A—N2—H2B109.5O9—Cl2—O11108.9 (10)
C8—N2—H2C109.5O14—Cl3—O13114.8 (13)
H2A—N2—H2C109.5O14—Cl3—O15108.0 (12)
H2B—N2—H2C109.5O13—Cl3—O15109.5 (13)
O2—C1—O1125.9 (11)O14—Cl3—O16109.4 (12)
O2—C1—C2124 (2)O13—Cl3—O16111.1 (11)
O1—C1—C2110.1 (19)O15—Cl3—O16103.3 (10)
N1—C2—C1111.4 (17)O13'—Cl3'—O16'105.5 (16)
N1—C2—C3112.2 (17)O13'—Cl3'—O15'114.0 (17)
C1—C2—C3110.2 (9)O16'—Cl3'—O15'105.6 (16)
N1—C2—H2107.6O13'—Cl3'—O14'113.3 (17)
C1—C2—H2107.6O16'—Cl3'—O14'105.0 (16)
C3—C2—H2107.6O15'—Cl3'—O14'112.3 (17)
Symmetry code: (i) x+1, y, z+1.
 

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