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The title compound, [Cu2(SCN)2(C13H14N2)]n, is a two-dimensional coordination polymer containing tetra­hedrally coordinated CuI atoms bound to one N atom from a 1,3-di-4-pyridylpropane mol­ecule, and one N and two S atoms from three distinct μ3-thio­cyanate anions. The resulting [Cu2(SCN)2] staircase motifs align parallel to the b crystal axis and link through tethering 1,3-di-4-pyridylpropane ligands into layers parallel to the bc crystal plane. Distinct layers with subtly different conformations stack in a BAAB′ pattern, where the BA and AB′ double slabs are related by an inversion center.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806055395/ng2187sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806055395/ng2187Isup2.hkl
Contains datablock I

CCDC reference: 636755

Key indicators

  • Single-crystal X-ray study
  • T = 94 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.056
  • wR factor = 0.127
  • Data-to-parameter ratio = 21.2

checkCIF/PLATON results

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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 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalMaker (CrystalMaker, 2005); software used to prepare material for publication: SHELXS97.

poly[(µ-1,3-di-4-pyridylpropane-κ2N:N')bis(µ3-thiocyanato- κ3N,S:S)dicopper(I)] top
Crystal data top
[Cu2(SCN)2(C13H14N2)]F(000) = 1776
Mr = 883.00Dx = 1.734 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 23.296 (5) ÅCell parameters from 21991 reflections
b = 5.7045 (11) Åθ = 1.3–28.3°
c = 30.675 (6) ŵ = 2.76 mm1
β = 123.95 (3)°T = 94 K
V = 3381.4 (17) Å3Block, yellow
Z = 40.30 × 0.24 × 0.20 mm
Data collection top
Bruker P4 area-detector
diffractometer
8273 independent reflections
Radiation source: fine-focus sealed tube4812 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
ω scansθmax = 28.3°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 3126
Tmin = 0.465, Tmax = 0.575k = 77
21991 measured reflectionsl = 3940
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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.127H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0481P)2]
where P = (Fo2 + 2Fc2)/3
8273 reflections(Δ/σ)max < 0.001
391 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.66 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.39051 (4)0.64606 (11)0.30046 (3)0.01809 (18)
Cu20.32806 (4)0.44795 (11)0.34942 (3)0.01749 (18)
Cu30.08931 (4)0.66330 (11)0.38820 (3)0.01785 (18)
Cu40.16365 (4)0.85323 (11)0.49132 (3)0.01868 (18)
S10.45180 (8)0.4005 (2)0.37313 (5)0.0167 (3)
S20.27177 (8)0.7006 (2)0.27239 (5)0.0152 (3)
S30.21612 (8)0.6020 (2)0.46098 (5)0.0157 (3)
S40.03777 (7)0.9131 (2)0.42067 (5)0.0150 (3)
N10.3877 (2)0.5257 (8)0.23780 (17)0.0172 (11)
N20.3455 (3)0.8479 (8)0.09229 (17)0.0178 (11)
N30.4322 (2)0.0439 (8)0.32660 (18)0.0203 (11)
N40.2909 (2)1.1536 (8)0.31531 (17)0.0159 (10)
N50.0969 (2)0.8406 (7)0.33508 (16)0.0152 (10)
N60.1562 (2)0.8246 (7)0.04410 (17)0.0157 (10)
N70.2003 (2)0.1615 (7)0.49495 (17)0.0163 (10)
N80.0512 (2)1.3587 (8)0.38827 (16)0.0157 (10)
C10.4210 (3)0.6410 (10)0.2200 (2)0.0214 (13)
H10.44430.77860.23690.026*
C20.4224 (3)0.5651 (9)0.1777 (2)0.0176 (13)
H20.44550.65320.16650.021*
C30.3897 (3)0.3594 (9)0.15195 (19)0.0134 (12)
C40.3546 (3)0.2428 (10)0.1696 (2)0.0174 (13)
H40.33050.10610.15290.021*
C50.3551 (3)0.3280 (9)0.2121 (2)0.0202 (13)
H50.33150.24380.22330.024*
C60.3930 (3)0.2621 (9)0.1078 (2)0.0163 (13)
H6A0.35850.13970.09030.020*
H6B0.43800.19040.12260.020*
C70.3814 (3)0.4421 (9)0.06669 (19)0.0156 (12)
H7A0.41370.57070.08390.019*
H7B0.33490.50490.04920.019*
C80.3913 (3)0.3311 (9)0.0257 (2)0.0196 (13)
H8A0.43850.27510.04290.024*
H8B0.36050.19770.00960.024*
C90.2987 (3)0.6921 (9)0.0986 (2)0.0152 (12)
H90.25440.70100.12910.018*
C100.3118 (3)0.5187 (10)0.0628 (2)0.0178 (13)
H100.27750.41150.07010.021*
C110.3765 (3)0.5050 (9)0.0160 (2)0.0155 (13)
C120.4251 (3)0.6683 (10)0.0089 (2)0.0238 (14)
H120.46940.66630.02180.029*
C130.4082 (3)0.8327 (10)0.0468 (2)0.0264 (15)
H130.44190.94000.04080.032*
C140.4405 (3)0.1393 (10)0.3458 (2)0.0147 (12)
C150.2827 (3)0.9684 (9)0.2976 (2)0.0143 (12)
C160.0707 (3)0.7622 (9)0.2858 (2)0.0136 (5)
H160.04800.61840.27580.016*
C170.0761 (3)0.8867 (9)0.2495 (2)0.0136 (5)
H170.05700.82550.21600.016*
C180.1094 (3)1.1012 (9)0.2624 (2)0.0136 (5)
C190.1377 (3)1.1803 (9)0.31378 (19)0.0136 (5)
H190.16141.32210.32480.016*
C200.1303 (3)1.0468 (9)0.3483 (2)0.0136 (5)
H200.14931.10320.38220.016*
C210.1163 (3)1.2471 (9)0.22448 (19)0.0138 (12)
H21A0.15761.34270.24440.017*
H21B0.07691.35210.20590.017*
C220.1204 (3)1.1021 (9)0.18349 (19)0.0135 (12)
H22A0.14880.96440.20040.016*
H22B0.07431.04950.15600.016*
C230.1508 (3)1.2443 (9)0.1590 (2)0.0156 (12)
H23A0.12281.38320.14240.019*
H23B0.19721.29460.18630.019*
C240.1977 (3)0.7780 (9)0.0957 (2)0.0187 (13)
H240.22770.65100.10660.022*
C250.1977 (3)0.9109 (9)0.1334 (2)0.0171 (12)
H250.22750.87220.16870.021*
C260.1534 (3)1.1027 (9)0.1188 (2)0.0161 (12)
C270.1106 (3)1.1487 (9)0.0654 (2)0.0167 (12)
H270.07961.27330.05340.020*
C280.1140 (3)1.0091 (9)0.0303 (2)0.0195 (13)
H280.08521.04560.00530.023*
C290.2065 (3)0.3428 (9)0.48130 (19)0.0136 (12)
C300.0457 (3)1.1773 (9)0.40196 (19)0.0123 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0290 (4)0.0112 (3)0.0190 (4)0.0008 (3)0.0164 (4)0.0012 (3)
Cu20.0264 (4)0.0098 (3)0.0166 (4)0.0002 (3)0.0122 (4)0.0022 (3)
Cu30.0269 (4)0.0117 (3)0.0188 (4)0.0003 (3)0.0152 (4)0.0038 (3)
Cu40.0283 (4)0.0115 (3)0.0196 (4)0.0006 (3)0.0155 (4)0.0032 (3)
S10.0181 (8)0.0113 (7)0.0171 (8)0.0010 (6)0.0076 (7)0.0013 (6)
S20.0201 (8)0.0095 (7)0.0132 (7)0.0002 (6)0.0075 (7)0.0017 (5)
S30.0192 (8)0.0105 (7)0.0204 (8)0.0001 (6)0.0129 (7)0.0026 (6)
S40.0178 (8)0.0102 (7)0.0187 (8)0.0014 (6)0.0112 (7)0.0009 (6)
N10.022 (3)0.016 (2)0.015 (3)0.001 (2)0.010 (2)0.001 (2)
N20.025 (3)0.014 (2)0.017 (3)0.000 (2)0.013 (2)0.002 (2)
N30.018 (3)0.016 (3)0.028 (3)0.002 (2)0.013 (3)0.001 (2)
N40.017 (3)0.012 (2)0.021 (3)0.000 (2)0.012 (2)0.001 (2)
N50.016 (3)0.014 (2)0.014 (2)0.002 (2)0.008 (2)0.0049 (19)
N60.019 (3)0.016 (2)0.017 (3)0.000 (2)0.013 (2)0.001 (2)
N70.019 (3)0.008 (2)0.020 (3)0.000 (2)0.010 (2)0.002 (2)
N80.024 (3)0.014 (2)0.010 (2)0.003 (2)0.011 (2)0.0039 (19)
C10.028 (4)0.013 (3)0.027 (3)0.005 (3)0.018 (3)0.000 (3)
C20.024 (3)0.017 (3)0.017 (3)0.004 (3)0.014 (3)0.001 (2)
C30.013 (3)0.015 (3)0.009 (3)0.008 (2)0.004 (2)0.005 (2)
C40.021 (3)0.015 (3)0.021 (3)0.004 (3)0.014 (3)0.002 (2)
C50.029 (4)0.016 (3)0.026 (3)0.007 (3)0.021 (3)0.001 (3)
C60.021 (3)0.015 (3)0.016 (3)0.003 (3)0.013 (3)0.003 (2)
C70.023 (3)0.014 (3)0.011 (3)0.001 (3)0.010 (3)0.002 (2)
C80.024 (3)0.016 (3)0.020 (3)0.000 (3)0.013 (3)0.002 (2)
C90.016 (3)0.017 (3)0.012 (3)0.005 (2)0.008 (3)0.004 (2)
C100.021 (3)0.019 (3)0.020 (3)0.000 (3)0.015 (3)0.000 (2)
C110.025 (3)0.014 (3)0.015 (3)0.005 (3)0.016 (3)0.001 (2)
C120.029 (4)0.027 (3)0.008 (3)0.006 (3)0.005 (3)0.003 (3)
C130.024 (4)0.030 (4)0.014 (3)0.011 (3)0.004 (3)0.005 (3)
C140.013 (3)0.014 (3)0.018 (3)0.003 (2)0.009 (3)0.004 (2)
C150.016 (3)0.013 (3)0.013 (3)0.003 (2)0.008 (3)0.006 (2)
C160.0136 (13)0.0133 (13)0.0144 (13)0.0036 (11)0.0081 (12)0.0009 (10)
C170.0136 (13)0.0133 (13)0.0144 (13)0.0036 (11)0.0081 (12)0.0009 (10)
C180.0136 (13)0.0133 (13)0.0144 (13)0.0036 (11)0.0081 (12)0.0009 (10)
C190.0136 (13)0.0133 (13)0.0144 (13)0.0036 (11)0.0081 (12)0.0009 (10)
C200.0136 (13)0.0133 (13)0.0144 (13)0.0036 (11)0.0081 (12)0.0009 (10)
C210.015 (3)0.013 (3)0.013 (3)0.005 (2)0.007 (3)0.002 (2)
C220.015 (3)0.011 (3)0.014 (3)0.001 (2)0.008 (3)0.001 (2)
C230.023 (3)0.013 (3)0.016 (3)0.005 (3)0.014 (3)0.004 (2)
C240.030 (4)0.013 (3)0.020 (3)0.002 (3)0.018 (3)0.001 (2)
C250.015 (3)0.020 (3)0.013 (3)0.000 (3)0.006 (3)0.004 (2)
C260.021 (3)0.015 (3)0.019 (3)0.006 (3)0.015 (3)0.000 (2)
C270.021 (3)0.012 (3)0.016 (3)0.001 (3)0.010 (3)0.005 (2)
C280.022 (3)0.021 (3)0.014 (3)0.000 (3)0.010 (3)0.000 (2)
C290.011 (3)0.016 (3)0.009 (3)0.000 (2)0.002 (2)0.003 (2)
C300.014 (3)0.012 (3)0.009 (3)0.002 (2)0.005 (2)0.001 (2)
Geometric parameters (Å, º) top
Cu1—N3i1.961 (5)C6—C71.528 (7)
Cu1—N12.008 (4)C6—H6A0.9700
Cu1—S12.3272 (17)C6—H6B0.9700
Cu1—S22.4142 (18)C7—C81.537 (7)
Cu1—Cu22.8441 (11)C7—H7A0.9700
Cu2—N4ii1.911 (5)C7—H7B0.9700
Cu2—N2iii1.977 (4)C8—C111.498 (7)
Cu2—S22.4329 (16)C8—H8A0.9700
Cu2—S12.5630 (18)C8—H8B0.9700
Cu3—N8ii1.952 (5)C9—C101.379 (7)
Cu3—N52.008 (4)C9—H90.9300
Cu3—S42.4080 (16)C10—C111.386 (7)
Cu3—S32.543 (2)C10—H100.9300
Cu3—Cu42.8390 (13)C11—C121.387 (8)
Cu4—N7i1.931 (4)C12—C131.370 (7)
Cu4—N6iii1.999 (4)C12—H120.9300
Cu4—S32.3844 (16)C13—H130.9300
Cu4—S42.513 (2)C16—C171.384 (7)
S1—C141.657 (6)C16—H160.9300
S2—C151.666 (6)C17—C181.383 (7)
S3—C291.668 (6)C17—H170.9300
S4—C301.660 (5)C18—C191.400 (7)
N1—C51.343 (7)C18—C211.510 (7)
N1—C11.344 (7)C19—C201.391 (7)
N2—C91.333 (7)C19—H190.9300
N2—C131.345 (7)C20—H200.9300
N3—C141.162 (6)C21—C221.552 (7)
N4—C151.154 (6)C21—H21A0.9700
N5—C201.341 (6)C21—H21B0.9700
N5—C161.352 (6)C22—C231.524 (7)
N6—C281.338 (7)C22—H22A0.9700
N6—C241.342 (6)C22—H22B0.9700
N7—C291.155 (6)C23—C261.502 (7)
N8—C301.150 (6)C23—H23A0.9700
C1—C21.386 (7)C23—H23B0.9700
C1—H10.9300C24—C251.382 (7)
C2—C31.382 (7)C24—H240.9300
C2—H20.9300C25—C261.395 (7)
C3—C41.378 (7)C25—H250.9300
C3—C61.506 (7)C26—C271.385 (7)
C4—C51.385 (7)C27—C281.378 (7)
C4—H40.9300C27—H270.9300
C5—H50.9300C28—H280.9300
N3i—Cu1—N1116.35 (19)C3—C6—H6A108.6
N3i—Cu1—S1104.63 (14)C7—C6—H6A108.6
N1—Cu1—S1112.68 (14)C3—C6—H6B108.6
N3i—Cu1—S2103.68 (14)C7—C6—H6B108.6
N1—Cu1—S2106.55 (15)H6A—C6—H6B107.5
S1—Cu1—S2112.77 (6)C6—C7—C8111.1 (4)
N3i—Cu1—Cu2115.15 (14)C6—C7—H7A109.4
N1—Cu1—Cu2128.11 (14)C8—C7—H7A109.4
S1—Cu1—Cu258.40 (4)C6—C7—H7B109.4
S2—Cu1—Cu254.38 (4)C8—C7—H7B109.4
N4ii—Cu2—N2iii144.51 (19)H7A—C7—H7B108.0
N4ii—Cu2—S298.93 (14)C11—C8—C7110.9 (4)
N2iii—Cu2—S2104.87 (14)C11—C8—H8A109.5
N4ii—Cu2—S198.99 (14)C7—C8—H8A109.5
N2iii—Cu2—S1100.10 (15)C11—C8—H8B109.5
S2—Cu2—S1104.42 (6)C7—C8—H8B109.5
N4ii—Cu2—Cu1105.60 (13)H8A—C8—H8B108.0
N2iii—Cu2—Cu1109.66 (13)N2—C9—C10124.2 (5)
S2—Cu2—Cu153.77 (4)N2—C9—H9117.9
S1—Cu2—Cu150.66 (4)C10—C9—H9117.9
N8ii—Cu3—N5134.07 (18)C9—C10—C11119.7 (5)
N8ii—Cu3—S4101.20 (13)C9—C10—H10120.2
N5—Cu3—S4109.15 (13)C11—C10—H10120.2
N8ii—Cu3—S3100.54 (14)C10—C11—C12116.4 (5)
N5—Cu3—S3101.28 (14)C10—C11—C8121.4 (5)
S4—Cu3—S3108.75 (5)C12—C11—C8122.1 (5)
N8ii—Cu3—Cu4109.48 (12)C13—C12—C11120.2 (6)
N5—Cu3—Cu4115.88 (13)C13—C12—H12119.9
S4—Cu3—Cu456.51 (4)C11—C12—H12119.9
S3—Cu3—Cu452.24 (4)N2—C13—C12123.8 (6)
N7i—Cu4—N6iii130.64 (18)N2—C13—H13118.1
N7i—Cu4—S3105.26 (14)C12—C13—H13118.1
N6iii—Cu4—S3107.87 (13)N3—C14—S1179.6 (5)
N7i—Cu4—S4101.04 (14)N4—C15—S2179.4 (7)
N6iii—Cu4—S4100.37 (14)N5—C16—C17122.8 (5)
S3—Cu4—S4110.53 (5)N5—C16—H16118.6
N7i—Cu4—Cu3112.75 (13)C17—C16—H16118.6
N6iii—Cu4—Cu3115.72 (14)C18—C17—C16120.8 (5)
S3—Cu4—Cu357.48 (4)C18—C17—H17119.6
S4—Cu4—Cu353.06 (4)C16—C17—H17119.6
C14—S1—Cu1102.55 (19)C17—C18—C19116.3 (5)
C14—S1—Cu296.6 (2)C17—C18—C21123.4 (5)
Cu1—S1—Cu270.94 (5)C19—C18—C21120.3 (5)
C15—S2—Cu196.0 (2)C20—C19—C18120.0 (5)
C15—S2—Cu2103.48 (18)C20—C19—H19120.0
Cu1—S2—Cu271.85 (5)C18—C19—H19120.0
C29—S3—Cu4100.47 (19)N5—C20—C19123.1 (5)
C29—S3—Cu396.73 (19)N5—C20—H20118.4
Cu4—S3—Cu370.28 (5)C19—C20—H20118.4
C30—S4—Cu3102.50 (19)C18—C21—C22114.3 (4)
C30—S4—Cu496.9 (2)C18—C21—H21A108.7
Cu3—S4—Cu470.43 (5)C22—C21—H21A108.7
C5—N1—C1116.0 (5)C18—C21—H21B108.7
C5—N1—Cu1123.7 (4)C22—C21—H21B108.7
C1—N1—Cu1120.3 (4)H21A—C21—H21B107.6
C9—N2—C13115.7 (5)C23—C22—C21111.9 (4)
C9—N2—Cu2iv121.5 (4)C23—C22—H22A109.2
C13—N2—Cu2iv122.1 (4)C21—C22—H22A109.2
C14—N3—Cu1ii157.4 (5)C23—C22—H22B109.2
C15—N4—Cu2i165.3 (5)C21—C22—H22B109.2
C20—N5—C16116.9 (4)H22A—C22—H22B107.9
C20—N5—Cu3119.6 (3)C26—C23—C22111.2 (4)
C16—N5—Cu3123.4 (4)C26—C23—H23A109.4
C28—N6—C24116.6 (4)C22—C23—H23A109.4
C28—N6—Cu4iv121.6 (4)C26—C23—H23B109.4
C24—N6—Cu4iv121.6 (4)C22—C23—H23B109.4
C29—N7—Cu4ii159.3 (4)H23A—C23—H23B108.0
C30—N8—Cu3i160.8 (5)N6—C24—C25122.8 (5)
N1—C1—C2123.3 (5)N6—C24—H24118.6
N1—C1—H1118.3C25—C24—H24118.6
C2—C1—H1118.3C24—C25—C26120.5 (5)
C3—C2—C1120.4 (5)C24—C25—H25119.8
C3—C2—H2119.8C26—C25—H25119.8
C1—C2—H2119.8C27—C26—C25116.3 (5)
C4—C3—C2116.4 (5)C27—C26—C23122.4 (5)
C4—C3—C6121.0 (5)C25—C26—C23121.3 (5)
C2—C3—C6122.5 (5)C28—C27—C26119.8 (5)
C3—C4—C5120.4 (5)C28—C27—H27120.1
C3—C4—H4119.8C26—C27—H27120.1
C5—C4—H4119.8N6—C28—C27124.1 (5)
N1—C5—C4123.5 (5)N6—C28—H28118.0
N1—C5—H5118.3C27—C28—H28118.0
C4—C5—H5118.3N7—C29—S3178.8 (5)
C3—C6—C7114.8 (4)N8—C30—S4178.8 (5)
N3i—Cu1—Cu2—N4ii178.9 (2)S3—Cu3—S4—Cu40.75 (5)
N1—Cu1—Cu2—N4ii6.4 (2)N7i—Cu4—S4—C309.4 (2)
S1—Cu1—Cu2—N4ii88.90 (15)N6iii—Cu4—S4—C30144.6 (2)
S2—Cu1—Cu2—N4ii89.73 (15)S3—Cu4—S4—C30101.67 (18)
N3i—Cu1—Cu2—N2iii5.2 (2)Cu3—Cu4—S4—C30100.87 (18)
N1—Cu1—Cu2—N2iii177.7 (2)N7i—Cu4—S4—Cu3110.26 (14)
S1—Cu1—Cu2—N2iii87.01 (16)N6iii—Cu4—S4—Cu3114.48 (13)
S2—Cu1—Cu2—N2iii94.36 (16)S3—Cu4—S4—Cu30.80 (5)
N3i—Cu1—Cu2—S289.15 (16)N3i—Cu1—N1—C5173.2 (4)
N1—Cu1—Cu2—S283.30 (18)S1—Cu1—N1—C565.9 (5)
S1—Cu1—Cu2—S2178.63 (6)S2—Cu1—N1—C558.2 (5)
N3i—Cu1—Cu2—S192.23 (16)Cu2—Cu1—N1—C50.9 (5)
N1—Cu1—Cu2—S195.33 (18)N3i—Cu1—N1—C18.3 (5)
S2—Cu1—Cu2—S1178.63 (6)S1—Cu1—N1—C1112.5 (4)
N8ii—Cu3—Cu4—N7i177.6 (2)S2—Cu1—N1—C1123.3 (4)
N5—Cu3—Cu4—N7i9.9 (2)Cu2—Cu1—N1—C1179.3 (4)
S4—Cu3—Cu4—N7i86.81 (16)N8ii—Cu3—N5—C20176.3 (4)
S3—Cu3—Cu4—N7i94.08 (16)S4—Cu3—N5—C2055.2 (4)
N8ii—Cu3—Cu4—N6iii7.2 (2)S3—Cu3—N5—C2059.4 (4)
N5—Cu3—Cu4—N6iii179.8 (2)Cu4—Cu3—N5—C206.1 (4)
S4—Cu3—Cu4—N6iii83.55 (15)N8ii—Cu3—N5—C162.9 (6)
S3—Cu3—Cu4—N6iii95.56 (15)S4—Cu3—N5—C16125.6 (4)
N8ii—Cu3—Cu4—S388.36 (15)S3—Cu3—N5—C16119.8 (4)
N5—Cu3—Cu4—S384.22 (15)Cu4—Cu3—N5—C16173.1 (4)
S4—Cu3—Cu4—S3179.11 (6)C5—N1—C1—C20.1 (9)
N8ii—Cu3—Cu4—S490.75 (15)Cu1—N1—C1—C2178.6 (4)
N5—Cu3—Cu4—S496.68 (15)N1—C1—C2—C31.2 (9)
S3—Cu3—Cu4—S4179.11 (6)C1—C2—C3—C42.1 (8)
N3i—Cu1—S1—C14156.4 (2)C1—C2—C3—C6176.5 (5)
N1—Cu1—S1—C1429.1 (3)C2—C3—C4—C52.0 (8)
S2—Cu1—S1—C1491.5 (2)C6—C3—C4—C5176.6 (5)
Cu2—Cu1—S1—C1492.8 (2)C1—N1—C5—C40.0 (9)
N3i—Cu1—S1—Cu2110.80 (15)Cu1—N1—C5—C4178.5 (4)
N1—Cu1—S1—Cu2121.89 (15)C3—C4—C5—N11.0 (9)
S2—Cu1—S1—Cu21.21 (5)C4—C3—C6—C7136.2 (5)
N4ii—Cu2—S1—C141.8 (2)C2—C3—C6—C745.3 (8)
N2iii—Cu2—S1—C14151.8 (2)C3—C6—C7—C8175.6 (5)
S2—Cu2—S1—C1499.89 (19)C6—C7—C8—C11177.2 (5)
Cu1—Cu2—S1—C14101.03 (19)C13—N2—C9—C102.0 (8)
N4ii—Cu2—S1—Cu1102.85 (14)Cu2iv—N2—C9—C10168.5 (4)
N2iii—Cu2—S1—Cu1107.21 (13)N2—C9—C10—C112.4 (8)
S2—Cu2—S1—Cu11.14 (5)C9—C10—C11—C121.4 (8)
N3i—Cu1—S2—C159.1 (2)C9—C10—C11—C8175.4 (5)
N1—Cu1—S2—C15132.4 (2)C7—C8—C11—C1094.8 (6)
S1—Cu1—S2—C15103.52 (18)C7—C8—C11—C1281.8 (7)
Cu2—Cu1—S2—C15102.25 (18)C10—C11—C12—C130.4 (8)
N3i—Cu1—S2—Cu2111.32 (14)C8—C11—C12—C13176.3 (5)
N1—Cu1—S2—Cu2125.39 (14)C9—N2—C13—C120.9 (8)
S1—Cu1—S2—Cu21.27 (6)Cu2iv—N2—C13—C12169.6 (5)
N4ii—Cu2—S2—C15165.2 (2)C11—C12—C13—N20.1 (9)
N2iii—Cu2—S2—C1511.7 (3)C20—N5—C16—C171.1 (8)
S1—Cu2—S2—C1593.1 (2)Cu3—N5—C16—C17179.7 (4)
Cu1—Cu2—S2—C1592.0 (2)N5—C16—C17—C180.2 (8)
N4ii—Cu2—S2—Cu1102.85 (14)C16—C17—C18—C190.9 (8)
N2iii—Cu2—S2—Cu1103.71 (15)C16—C17—C18—C21179.2 (5)
S1—Cu2—S2—Cu11.10 (5)C17—C18—C19—C201.1 (8)
N7i—Cu4—S3—C29159.0 (2)C21—C18—C19—C20179.0 (5)
N6iii—Cu4—S3—C2916.1 (2)C16—N5—C20—C190.9 (8)
S4—Cu4—S3—C2992.70 (19)Cu3—N5—C20—C19179.9 (4)
Cu3—Cu4—S3—C2993.46 (19)C18—C19—C20—N50.2 (8)
N7i—Cu4—S3—Cu3107.55 (14)C17—C18—C21—C2231.1 (7)
N6iii—Cu4—S3—Cu3109.58 (15)C19—C18—C21—C22148.7 (5)
S4—Cu4—S3—Cu30.76 (5)C18—C21—C22—C23160.9 (5)
N8ii—Cu3—S3—C297.8 (2)C21—C22—C23—C26179.1 (5)
N5—Cu3—S3—C29147.1 (2)C28—N6—C24—C250.2 (8)
S4—Cu3—S3—C2997.96 (18)Cu4iv—N6—C24—C25174.3 (4)
Cu4—Cu3—S3—C2998.75 (18)N6—C24—C25—C260.1 (9)
N8ii—Cu3—S3—Cu4106.56 (13)C24—C25—C26—C270.1 (8)
N5—Cu3—S3—Cu4114.11 (13)C24—C25—C26—C23177.8 (5)
S4—Cu3—S3—Cu40.79 (5)C22—C23—C26—C27109.6 (6)
N8ii—Cu3—S4—C30161.0 (2)C22—C23—C26—C2568.0 (7)
N5—Cu3—S4—C3016.0 (2)C25—C26—C27—C280.7 (8)
S3—Cu3—S4—C3093.7 (2)C23—C26—C27—C28178.3 (5)
Cu4—Cu3—S4—C3092.9 (2)C24—N6—C28—C270.7 (8)
N8ii—Cu3—S4—Cu4106.06 (13)Cu4iv—N6—C28—C27174.9 (4)
N5—Cu3—S4—Cu4108.92 (14)C26—C27—C28—N61.0 (9)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y+3/2, z+1/2; (iv) x, y+3/2, z1/2.
 

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