Download citation
Download citation
link to html
The 1,1′-bis­(di­phenyl­phosphino)­ferrocene ligand chelates to the CuI atom forming the centrosymmetric title dimer [Cu2(NCS)2(C34H28P2)2]·2CH2Cl2. The thio­cyanate ions bridge the Cu atoms, which show tetrahedral coordination. The solvent mol­ecules are disordered over twofold rotation axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013637/su6112sup1.cif
Contains datablocks I, sqz

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013637/su6112Isup2.hkl
Contains datablock I

CCDC reference: 245117

Key indicators

  • Single-crystal X-ray study
  • T = 123 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in solvent or counterion
  • R factor = 0.056
  • wR factor = 0.166
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.312 0.636 Tmin' and Tmax expected: 0.562 0.636 RR' = 0.555 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.54
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 ............ 0.50 Ratio PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ............. 3.50 prolat PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... C36 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C37 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT411_ALERT_2_C Short Inter H...H Contact H16 .. H16 .. 2.10 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 89.00 A   3 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 254 C16 -FE1 -C22 -P2 102.00 3.00 1.555 1.555 1.555 1.555 PLAT721_ALERT_1_C Bond Calc 1.00017, Rep 0.99000 Dev... 0.01 Ang. C37 -H37A 1.555 1.555 PLAT721_ALERT_1_C Bond Calc 0.97808, Rep 0.99000 Dev... 0.01 Ang. C37 -H37B 1.555 1.555 PLAT722_ALERT_1_C Angle Calc 108.84, Rep 109.90 Dev... 1.06 Deg. CL3 -C37 -H37A 1.555 1.555 1.555 PLAT722_ALERT_1_C Angle Calc 111.02, Rep 109.90 Dev... 1.12 Deg. CL4 -C37 -H37B 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C2 H4 Cl4
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-II (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[1,1'-bis(diphenylphosphino)ferrocenethiocyanatocopper(I)] dichloromethane disolvate top
Crystal data top
[Cu(C34H28P2)(SCN)]2.2CH2Cl2F(000) = 3104
Mr = 1521.80Dx = 1.423 Mg m3
Dm = 1.460 Mg m3
Dm measured by Flotation in CH3OH/CCl4
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3724 reflections
a = 27.253 (2) Åθ = 2.4–26.4°
b = 16.662 (1) ŵ = 1.33 mm1
c = 17.179 (1) ÅT = 123 K
β = 114.429 (1)°Block, orange
V = 7102.6 (7) Å30.42 × 0.39 × 0.34 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
7360 independent reflections
Radiation source: fine-focus sealed tube6058 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
φ and ω scanθmax = 26.5°, θmin = 1.5°
Absorption correction: multi-scan
SADABS (Bruker, 2002)
h = 3433
Tmin = 0.312, Tmax = 0.636k = 2020
20031 measured reflectionsl = 2115
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) = 0.166H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0898P)2 + 19.286P]
where P = (Fo2 + 2Fc2)/3
7360 reflections(Δ/σ)max = 0.001
412 parametersΔρmax = 1.10 e Å3
42 restraintsΔρmin = 1.01 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.70762 (2)0.32251 (3)0.59026 (3)0.0173 (2)
Fe10.56436 (2)0.37527 (3)0.59348 (3)0.0192 (2)
Cl10.0260 (4)0.3256 (5)0.1767 (6)0.144 (2)0.50
Cl20.0354 (4)0.3560 (5)0.3656 (6)0.144 (2)0.50
Cl30.0516 (6)0.4211 (9)0.1200 (8)0.289 (5)0.50
Cl40.0195 (6)0.3845 (9)0.2994 (8)0.289 (5)0.50
S10.79461 (4)0.36866 (6)0.60923 (7)0.0231 (2)
P10.69552 (4)0.32217 (6)0.71195 (6)0.0158 (2)
P20.64191 (4)0.39349 (6)0.48389 (6)0.0164 (2)
N10.8008 (1)0.2816 (2)0.4734 (2)0.0214 (7)
C10.7474 (2)0.3727 (2)0.8039 (2)0.021 (1)
C20.7367 (2)0.4267 (3)0.8574 (3)0.027 (1)
C30.7791 (2)0.4615 (3)0.9262 (3)0.035 (1)
C40.8316 (2)0.4431 (3)0.9417 (3)0.037 (1)
C50.8427 (2)0.3899 (3)0.8897 (3)0.034 (1)
C60.8012 (2)0.3552 (3)0.8204 (3)0.026 (1)
C70.6898 (2)0.2252 (2)0.7579 (3)0.020 (1)
C80.6877 (2)0.2220 (3)0.8375 (3)0.028 (1)
C90.6793 (2)0.1496 (3)0.8694 (3)0.037 (1)
C100.6741 (2)0.0797 (3)0.8232 (4)0.040 (1)
C110.6777 (2)0.0825 (3)0.7465 (4)0.040 (1)
C120.6850 (2)0.1554 (2)0.7124 (3)0.027 (1)
C130.6332 (2)0.3677 (2)0.7042 (2)0.020 (1)
C140.6186 (2)0.4504 (2)0.6822 (2)0.026 (1)
C150.5667 (2)0.4629 (3)0.6803 (3)0.035 (1)
C160.5481 (2)0.3887 (4)0.6978 (3)0.038 (1)
C170.5891 (2)0.3301 (3)0.7137 (3)0.026 (1)
C180.5324 (2)0.4194 (2)0.4719 (2)0.021 (1)
C190.4933 (2)0.3728 (3)0.4858 (3)0.026 (1)
C200.5136 (2)0.2936 (3)0.5074 (3)0.027 (1)
C210.5660 (2)0.2915 (2)0.5079 (2)0.022 (1)
C250.5760 (2)0.3202 (3)0.2321 (3)0.037 (1)
C260.6201 (2)0.3238 (3)0.2116 (3)0.027 (1)
C270.6691 (2)0.3488 (3)0.2721 (3)0.027 (1)
C280.6747 (2)0.3709 (2)0.3532 (3)0.022 (1)
C290.6437 (2)0.5033 (2)0.4853 (2)0.019 (1)
C300.6096 (2)0.5506 (2)0.4181 (3)0.021 (1)
C310.6118 (2)0.6339 (2)0.4252 (3)0.026 (1)
C320.6481 (2)0.6699 (2)0.4987 (3)0.027 (1)
C330.6831 (2)0.6239 (3)0.5655 (3)0.027 (1)
C340.6813 (2)0.5407 (2)0.5585 (3)0.024 (1)
C350.7986 (2)0.3176 (2)0.5293 (3)0.018 (1)
C360.019 (1)0.388 (1)0.267 (1)0.21 (2)0.50
C370.060 (1)0.352 (2)0.193 (1)0.23 (2)0.50
H20.70060.43950.84680.032*
H30.77170.49800.96250.042*
H40.86040.46730.98860.044*
H50.87900.37690.90150.041*
H60.80910.31950.78400.031*
H80.69200.26970.87000.034*
H90.67710.14790.92310.044*
H100.66800.03010.84490.048*
H110.67530.03410.71580.047*
H120.68660.15680.65820.032*
H140.64120.49190.67040.031*
H150.54620.51460.66640.042*
H160.51240.37930.69980.046*
H170.58720.27250.72890.031*
H180.52890.47750.45570.025*
H190.45760.39250.48160.031*
H200.49480.24790.52130.033*
H210.59030.24360.52150.026*
C220.57786 (16)0.3696 (2)0.4859 (2)0.0186 (8)
C230.63042 (16)0.3680 (2)0.3744 (2)0.0176 (8)
C240.58139 (18)0.3428 (3)0.3131 (3)0.0319 (10)
H240.55090.34100.32660.038*
H250.54210.30230.19090.044*
H260.61640.30910.15600.032*
H270.69940.35090.25820.032*
H280.70870.38820.39450.026*
H300.58470.52610.36710.025*
H310.58810.66600.37940.031*
H320.64900.72680.50340.033*
H330.70830.64890.61590.033*
H340.70580.50900.60390.029*
H36a0.01290.44410.25490.247*0.50
H36b0.05340.38630.27430.247*0.50
H37a0.04800.29760.18340.279*0.50
H37b0.09800.34890.18290.279*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0222 (3)0.0178 (3)0.0137 (3)0.0052 (2)0.0094 (2)0.0000 (2)
Fe10.0234 (3)0.0251 (3)0.0109 (3)0.0081 (2)0.0089 (2)0.0015 (2)
Cl10.145 (3)0.139 (4)0.160 (5)0.025 (3)0.075 (4)0.005 (3)
Cl20.145 (3)0.139 (4)0.160 (5)0.025 (3)0.075 (4)0.005 (3)
Cl30.291 (7)0.258 (7)0.284 (7)0.055 (5)0.086 (5)0.016 (5)
Cl40.291 (7)0.258 (7)0.284 (7)0.055 (5)0.086 (5)0.016 (5)
S10.0275 (5)0.0230 (5)0.0229 (5)0.0032 (4)0.0143 (5)0.0092 (4)
P10.0219 (5)0.0145 (5)0.0125 (5)0.0054 (4)0.0086 (4)0.0020 (4)
P20.0208 (5)0.0181 (5)0.0109 (5)0.0027 (4)0.0071 (4)0.0000 (4)
N10.026 (2)0.020 (2)0.021 (2)0.003 (1)0.012 (2)0.001 (1)
C10.031 (2)0.019 (2)0.012 (2)0.001 (2)0.009 (2)0.003 (2)
C20.034 (2)0.026 (2)0.019 (2)0.003 (2)0.011 (2)0.003 (2)
C30.053 (3)0.030 (2)0.018 (2)0.000 (2)0.009 (2)0.004 (2)
C40.042 (3)0.040 (3)0.020 (2)0.010 (2)0.004 (2)0.003 (2)
C50.031 (2)0.040 (3)0.026 (2)0.006 (2)0.007 (2)0.007 (2)
C60.030 (2)0.028 (2)0.019 (2)0.002 (2)0.010 (2)0.005 (2)
C70.021 (2)0.018 (2)0.023 (2)0.010 (2)0.011 (2)0.006 (2)
C80.040 (3)0.022 (2)0.029 (2)0.013 (2)0.020 (2)0.009 (2)
C90.049 (3)0.032 (2)0.040 (3)0.014 (2)0.029 (3)0.017 (2)
C100.050 (3)0.023 (2)0.056 (3)0.007 (2)0.031 (3)0.018 (2)
C110.051 (3)0.018 (2)0.054 (3)0.001 (2)0.027 (3)0.000 (2)
C120.035 (2)0.020 (2)0.027 (2)0.004 (2)0.014 (2)0.001 (2)
C130.026 (2)0.023 (2)0.012 (2)0.007 (2)0.009 (2)0.000 (2)
C140.036 (2)0.023 (2)0.012 (2)0.016 (2)0.004 (2)0.001 (2)
C150.045 (3)0.043 (3)0.010 (2)0.028 (2)0.006 (2)0.000 (2)
C160.026 (2)0.081 (4)0.011 (2)0.021 (2)0.011 (2)0.004 (2)
C170.028 (2)0.042 (3)0.011 (2)0.006 (2)0.012 (2)0.006 (2)
C180.023 (2)0.028 (2)0.010 (2)0.004 (2)0.006 (2)0.000 (2)
C190.023 (2)0.041 (2)0.014 (2)0.005 (2)0.009 (2)0.000 (2)
C200.032 (2)0.034 (2)0.018 (2)0.004 (2)0.013 (2)0.002 (2)
C210.031 (2)0.022 (2)0.015 (2)0.000 (2)0.011 (2)0.002 (2)
C220.026 (2)0.022 (2)0.011 (2)0.002 (2)0.010 (2)0.000 (2)
C230.026 (2)0.014 (2)0.015 (2)0.003 (2)0.010 (2)0.001 (1)
C240.025 (2)0.056 (3)0.018 (2)0.008 (2)0.012 (2)0.009 (2)
C250.032 (3)0.058 (3)0.019 (2)0.015 (2)0.010 (2)0.014 (2)
C260.038 (3)0.030 (2)0.015 (2)0.007 (2)0.014 (2)0.000 (2)
C270.029 (2)0.034 (2)0.021 (2)0.008 (2)0.015 (2)0.004 (2)
C280.020 (2)0.027 (2)0.018 (2)0.002 (2)0.009 (2)0.001 (2)
C290.024 (2)0.019 (2)0.017 (2)0.003 (2)0.011 (2)0.001 (2)
C300.028 (2)0.021 (2)0.013 (2)0.000 (2)0.009 (2)0.001 (2)
C310.041 (3)0.020 (2)0.021 (2)0.005 (2)0.018 (2)0.008 (2)
C320.044 (3)0.017 (2)0.029 (2)0.005 (2)0.024 (2)0.001 (2)
C330.033 (2)0.027 (2)0.023 (2)0.008 (2)0.013 (2)0.009 (2)
C340.026 (2)0.026 (2)0.019 (2)0.002 (2)0.007 (2)0.001 (2)
C350.018 (2)0.015 (2)0.019 (2)0.000 (1)0.006 (2)0.002 (2)
C360.20 (2)0.20 (2)0.20 (2)0.01 (1)0.07 (1)0.00 (1)
C370.23 (2)0.23 (2)0.23 (2)0.01 (1)0.09 (1)0.01 (1)
Geometric parameters (Å, º) top
Cu1—N1i2.013 (3)C24—C251.390 (6)
Cu1—P12.247 (1)C25—C261.386 (6)
Cu1—P22.289 (1)C26—C271.374 (6)
Cu1—S12.383 (1)C27—C281.388 (6)
Fe1—C132.050 (4)C29—C301.391 (5)
Fe1—C142.052 (4)C29—C341.397 (6)
Fe1—C152.070 (4)C30—C311.392 (6)
Fe1—C162.029 (4)C31—C321.378 (6)
Fe1—C172.034 (4)C32—C331.383 (6)
Fe1—C182.039 (4)C33—C341.391 (6)
Fe1—C192.053 (4)Cl1—C361.81 (1)
Fe1—C202.064 (4)Cl2—C361.81 (1)
Fe1—C212.041 (4)Cl3—C371.78 (1)
Fe1—C222.030 (4)Cl4—C371.79 (1)
S1—C351.657 (4)C3—H30.95
P1—C131.814 (4)C2—H20.95
P1—C11.832 (4)C4—H40.95
P1—C71.832 (4)C5—H50.95
P2—C221.805 (4)C6—H60.95
P2—C231.825 (4)C8—H80.95
P2—C291.830 (4)C9—H90.95
N1—C351.153 (5)C10—H100.95
C1—C21.399 (6)C11—H110.95
C1—C61.406 (6)C12—H120.95
C2—C31.391 (6)C14—H141.00
C3—C41.379 (7)C15—H151.00
C4—C51.379 (7)C16—H161.00
C5—C61.384 (6)C17—H171.00
C7—C121.377 (6)C18—H181.00
C7—C81.393 (6)C19—H191.00
C8—C91.382 (6)C20—H201.00
C9—C101.382 (7)C21—H211.00
C10—C111.363 (7)C24—H240.95
C11—C121.399 (6)C25—H250.95
C13—C171.426 (6)C26—H260.95
C13—C141.441 (5)C27—H270.95
C14—C151.416 (7)C28—H280.95
C15—C161.416 (8)C30—H300.95
C16—C171.423 (6)C31—H310.95
C18—C191.417 (6)C32—H320.95
C18—C221.427 (5)C33—H330.95
C19—C201.419 (6)C34—H340.95
C20—C211.426 (6)C36—H36a0.99
C21—C221.430 (6)C36—H36b0.99
C23—C241.380 (6)C37—H37a0.99
C23—C281.397 (5)C37—H37b0.99
N1i—Cu1—P1118.4 (1)C19—C20—C21107.8 (4)
N1i—Cu1—P297.8 (1)C19—C20—Fe169.4 (3)
N1i—Cu1—S1103.6 (1)C21—C20—Fe168.8 (2)
P1—Cu1—P2112.13 (4)C20—C21—C22108.1 (4)
P1—Cu1—S1113.21 (4)C20—C21—Fe170.6 (2)
P2—Cu1—S1110.37 (4)C22—C21—Fe169.0 (2)
C13—Fe1—C1441.1 (2)C18—C22—C21107.4 (4)
C13—Fe1—C1568.3 (2)C18—C22—P2130.4 (3)
C13—Fe1—C1668.8 (2)C21—C22—P2122.2 (3)
C13—Fe1—C1740.9 (2)C18—C22—Fe169.8 (2)
C13—Fe1—C18144.3 (2)C21—C22—Fe169.9 (2)
C13—Fe1—C19174.6 (2)P2—C22—Fe1123.2 (2)
C13—Fe1—C21110.0 (2)C24—C23—C28118.7 (4)
C13—Fe1—C22113.6 (2)C24—C23—P2123.7 (3)
C14—Fe1—C1540.2 (2)C28—C23—P2117.5 (3)
C14—Fe1—C1668.3 (2)C23—C24—C25120.9 (4)
C14—Fe1—C1768.8 (2)C26—C25—C24119.9 (4)
C14—Fe1—C18114.3 (2)C27—C26—C25119.6 (4)
C14—Fe1—C19143.4 (2)C26—C27—C28120.6 (4)
C13—Fe1—C20135.2 (2)C27—C28—C23120.2 (4)
C14—Fe1—C20176.2 (2)C30—C29—C34118.9 (4)
C14—Fe1—C21136.8 (2)C30—C29—P2123.4 (3)
C14—Fe1—C22111.0 (2)C34—C29—P2117.6 (3)
C15—Fe1—C1640.4 (2)C29—C30—C31120.2 (4)
C15—Fe1—C1768.3 (2)C32—C31—C30120.2 (4)
C15—Fe1—C18110.9 (2)C31—C32—C33120.4 (4)
C15—Fe1—C19113.6 (2)C32—C33—C34119.5 (4)
C15—Fe1—C20142.5 (2)C33—C34—C29120.6 (4)
C15—Fe1—C21176.7 (2)N1—C35—S1179.2 (4)
C15—Fe1—C22136.5 (2)Cl2—C36—Cl1113 (1)
C16—Fe1—C1741.0 (2)Cl3—C37—Cl4109 (1)
C16—Fe1—C18135.1 (2)C3—C2—H2120.0
C16—Fe1—C19109.2 (2)C1—C2—H2120.0
C16—Fe1—C20112.2 (2)C4—C3—H3119.9
C16—Fe1—C21142.1 (2)C2—C3—H3119.9
C16—Fe1—C22175.8 (2)C3—C4—H4119.8
C17—Fe1—C18174.6 (2)C5—C4—H4119.8
C17—Fe1—C19134.5 (2)C4—C5—H5119.8
C17—Fe1—C20109.0 (2)C6—C5—H5119.8
C17—Fe1—C21112.4 (2)C5—C6—H6120.0
C17—Fe1—C22143.0 (2)C1—C6—H6120.0
C18—Fe1—C2068.2 (2)C9—C8—H8119.9
C18—Fe1—C2168.7 (2)C7—C8—H8119.9
C18—Fe1—C2241.1 (2)C8—C9—H9119.9
C18—Fe1—C1940.5 (2)C10—C9—H9119.9
C19—Fe1—C2040.3 (2)C11—C10—H10120.2
C19—Fe1—C2168.3 (2)C9—C10—H10120.2
C19—Fe1—C2268.7 (2)C10—C11—H11119.5
C20—Fe1—C2140.6 (2)C12—C11—H11119.5
C20—Fe1—C2268.8 (2)C7—C12—H12120.3
C21—Fe1—C2241.1 (2)C11—C12—H12120.3
C35—S1—Cu197.1 (1)C15—C14—H14125.9
C13—P1—C1103.6 (2)C13—C14—H14125.9
C13—P1—C799.1 (2)Fe1—C14—H14125.9
C1—P1—C7101.9 (2)C14—C15—H15126.0
C13—P1—Cu1115.1 (1)C16—C15—H15126.0
C1—P1—Cu1116.3 (1)Fe1—C15—H15126.0
C7—P1—Cu1118.3 (1)C15—C16—H16125.7
C22—P2—C23102.3 (2)C17—C16—H16125.7
C22—P2—C29104.0 (2)Fe1—C16—H16125.7
C23—P2—C29103.8 (2)C16—C17—H17126.0
C22—P2—Cu1108.3 (1)C13—C17—H17126.0
C23—P2—Cu1116.5 (1)Fe1—C17—H17126.0
C29—P2—Cu1119.9 (1)C19—C18—H18125.9
C35—N1—Cu1i150.0 (3)C22—C18—H18125.9
C2—C1—C6119.0 (4)Fe1—C18—H18125.9
C2—C1—P1124.5 (3)C18—C19—H19125.8
C6—C1—P1116.5 (3)C20—C19—H19125.8
C3—C2—C1120.1 (4)Fe1—C19—H19125.8
C4—C3—C2120.2 (4)C19—C20—H20126.1
C3—C4—C5120.4 (4)C21—C20—H20126.1
C4—C5—C6120.5 (5)Fe1—C20—H20126.1
C5—C6—C1119.9 (4)C20—C21—H21125.9
C12—C7—C8119.4 (4)C22—C21—H21125.9
C12—C7—P1120.3 (3)Fe1—C21—H21125.9
C8—C7—P1120.1 (3)C23—C24—H24119.5
C9—C8—C7120.2 (4)C25—C24—H24119.5
C8—C9—C10120.2 (4)C26—C25—H25120.0
C11—C10—C9119.7 (4)C24—C25—H25120.0
C10—C11—C12120.9 (5)C27—C26—H26120.2
C7—C12—C11119.5 (4)C25—C26—H26120.2
C17—C13—C14107.2 (4)C26—C27—H27119.7
C17—C13—P1128.0 (3)C28—C27—H27119.7
C14—C13—P1124.6 (3)C27—C28—H28119.9
C17—C13—Fe169.0 (2)C23—C28—H28119.9
C14—C13—Fe169.5 (2)C29—C30—H30119.9
P1—C13—Fe1124.3 (2)C31—C30—H30119.9
C15—C14—C13108.2 (4)C32—C31—H31119.9
C15—C14—Fe170.6 (3)C30—C31—H31119.9
C13—C14—Fe169.4 (2)C31—C32—H32119.8
C14—C15—C16108.0 (4)C33—C32—H32119.8
C14—C15—Fe169.2 (2)C32—C33—H33120.2
C16—C15—Fe168.3 (3)C34—C33—H33120.2
C15—C16—C17108.6 (4)C33—C34—H34119.7
C15—C16—Fe171.3 (2)C29—C34—H34119.7
C17—C16—Fe169.7 (2)Cl2—C36—H36a109.0
C16—C17—C13108.0 (4)Cl1—C36—H36a109.0
C16—C17—Fe169.3 (2)Cl2—C36—H36b109.0
C13—C17—Fe170.2 (2)Cl1—C36—H36b109.0
C19—C18—C22108.3 (4)H36a—C36—H36b107.8
C19—C18—Fe170.2 (2)Cl3—C37—H37a109.9
C22—C18—Fe169.1 (2)Cl4—C37—H37a109.9
C18—C19—C20108.4 (4)Cl3—C37—H37b109.9
C18—C19—Fe169.2 (2)Cl4—C37—H37b109.9
C20—C19—Fe170.3 (2)H37a—C37—H37b108.3
N1i—Cu1—S1—C3522.6 (2)C19—Fe1—C17—C1664.7 (4)
P1—Cu1—S1—C35152.1 (1)C20—Fe1—C17—C16102.4 (3)
P2—Cu1—S1—C3581.3 (1)C15—Fe1—C17—C1637.6 (3)
N1i—Cu1—P1—C13106.5 (2)C16—Fe1—C17—C13119.1 (4)
P2—Cu1—P1—C136.2 (2)C22—Fe1—C17—C1358.9 (4)
S1—Cu1—P1—C13131.9 (2)C21—Fe1—C17—C1395.1 (3)
N1i—Cu1—P1—C1132.0 (2)C14—Fe1—C17—C1338.2 (2)
P2—Cu1—P1—C1115.2 (2)C19—Fe1—C17—C13176.2 (2)
S1—Cu1—P1—C110.5 (2)C20—Fe1—C17—C13138.5 (2)
N1i—Cu1—P1—C710.2 (2)C15—Fe1—C17—C1381.5 (3)
P2—Cu1—P1—C7122.9 (2)C16—Fe1—C18—C1962.8 (4)
S1—Cu1—P1—C7111.4 (2)C22—Fe1—C18—C19119.6 (3)
N1i—Cu1—P2—C2282.9 (2)C21—Fe1—C18—C1981.1 (3)
P1—Cu1—P2—C2242.1 (1)C13—Fe1—C18—C19176.1 (3)
S1—Cu1—P2—C22169.3 (1)C14—Fe1—C18—C19145.8 (2)
N1i—Cu1—P2—C2331.7 (2)C20—Fe1—C18—C1937.3 (2)
P1—Cu1—P2—C23156.8 (1)C15—Fe1—C18—C19102.3 (3)
S1—Cu1—P2—C2376.0 (2)C16—Fe1—C18—C22177.6 (3)
N1i—Cu1—P2—C29158.2 (2)C21—Fe1—C18—C2238.4 (2)
P1—Cu1—P2—C2976.8 (2)C13—Fe1—C18—C2256.6 (4)
S1—Cu1—P2—C2950.5 (2)C14—Fe1—C18—C2294.6 (3)
C13—P1—C1—C26.2 (4)C19—Fe1—C18—C22119.6 (3)
C7—P1—C1—C296.3 (4)C20—Fe1—C18—C2282.3 (3)
Cu1—P1—C1—C2133.5 (3)C15—Fe1—C18—C22138.1 (3)
C13—P1—C1—C6173.8 (3)C22—C18—C19—C200.7 (5)
C7—P1—C1—C683.7 (3)Fe1—C18—C19—C2059.6 (3)
Cu1—P1—C1—C646.4 (3)C22—C18—C19—Fe158.9 (3)
C6—C1—C2—C30.6 (6)C16—Fe1—C19—C18138.3 (3)
P1—C1—C2—C3179.5 (3)C22—Fe1—C19—C1837.8 (2)
C1—C2—C3—C40.1 (7)C17—Fe1—C19—C18177.2 (2)
C2—C3—C4—C50.3 (7)C21—Fe1—C19—C1882.1 (2)
C3—C4—C5—C61.0 (7)C14—Fe1—C19—C1859.1 (4)
C4—C5—C6—C11.5 (7)C20—Fe1—C19—C18119.6 (3)
C2—C1—C6—C51.2 (6)C15—Fe1—C19—C1895.0 (3)
P1—C1—C6—C5178.8 (3)C16—Fe1—C19—C20102.1 (3)
C13—P1—C7—C12115.4 (3)C22—Fe1—C19—C2081.8 (3)
C1—P1—C7—C12138.5 (3)C17—Fe1—C19—C2063.2 (3)
Cu1—P1—C7—C129.6 (4)C18—Fe1—C19—C20119.6 (3)
C13—P1—C7—C861.4 (4)C21—Fe1—C19—C2037.5 (2)
C1—P1—C7—C844.7 (4)C14—Fe1—C19—C20178.8 (3)
Cu1—P1—C7—C8173.6 (3)C15—Fe1—C19—C20145.4 (3)
C12—C7—C8—C91.8 (7)C18—C19—C20—C210.7 (5)
P1—C7—C8—C9175.1 (4)Fe1—C19—C20—C2158.3 (3)
C7—C8—C9—C101.3 (7)C18—C19—C20—Fe158.9 (3)
C8—C9—C10—C110.6 (8)C16—Fe1—C20—C1993.9 (3)
C9—C10—C11—C122.0 (8)C22—Fe1—C20—C1981.8 (3)
C8—C7—C12—C110.4 (6)C17—Fe1—C20—C19137.7 (2)
P1—C7—C12—C11176.5 (4)C18—Fe1—C20—C1937.5 (2)
C10—C11—C12—C71.5 (7)C21—Fe1—C20—C19119.7 (4)
C1—P1—C13—C17116.8 (4)C13—Fe1—C20—C19175.6 (2)
C7—P1—C13—C1712.1 (4)C15—Fe1—C20—C1958.8 (4)
Cu1—P1—C13—C17115.1 (3)C16—Fe1—C20—C21146.4 (3)
C1—P1—C13—C1466.7 (4)C22—Fe1—C20—C2138.0 (2)
C7—P1—C13—C14171.4 (3)C17—Fe1—C20—C21102.6 (3)
Cu1—P1—C13—C1461.4 (4)C18—Fe1—C20—C2182.3 (3)
C1—P1—C13—Fe1154.2 (2)C13—Fe1—C20—C2164.7 (3)
C7—P1—C13—Fe1101.1 (3)C19—Fe1—C20—C21119.7 (4)
Cu1—P1—C13—Fe126.1 (3)C15—Fe1—C20—C21178.5 (3)
C16—Fe1—C13—C1737.9 (3)C19—C20—C21—C220.4 (5)
C22—Fe1—C13—C17145.8 (2)Fe1—C20—C21—C2259.0 (3)
C18—Fe1—C13—C17177.5 (3)C19—C20—C21—Fe158.6 (3)
C21—Fe1—C13—C17101.5 (3)C16—Fe1—C21—C2056.5 (4)
C14—Fe1—C13—C17118.9 (3)C22—Fe1—C21—C20119.3 (4)
C20—Fe1—C13—C1762.7 (3)C17—Fe1—C21—C2093.4 (3)
C15—Fe1—C13—C1781.5 (3)C18—Fe1—C21—C2080.9 (3)
C16—Fe1—C13—C1480.9 (3)C13—Fe1—C21—C20137.3 (3)
C22—Fe1—C13—C1495.4 (3)C14—Fe1—C21—C20175.8 (3)
C17—Fe1—C13—C14118.9 (3)C19—Fe1—C21—C2037.2 (3)
C18—Fe1—C13—C1458.6 (4)C16—Fe1—C21—C22175.8 (3)
C21—Fe1—C13—C14139.7 (2)C17—Fe1—C21—C22147.3 (2)
C20—Fe1—C13—C14178.4 (3)C18—Fe1—C21—C2238.4 (2)
C15—Fe1—C13—C1437.4 (3)C13—Fe1—C21—C22103.4 (3)
C16—Fe1—C13—P1160.4 (3)C14—Fe1—C21—C2264.9 (3)
C22—Fe1—C13—P123.3 (3)C19—Fe1—C21—C2282.1 (3)
C17—Fe1—C13—P1122.5 (4)C20—Fe1—C21—C22119.3 (4)
C18—Fe1—C13—P160.0 (4)C19—C18—C22—C210.5 (4)
C21—Fe1—C13—P121.0 (3)Fe1—C18—C22—C2160.0 (3)
C14—Fe1—C13—P1118.7 (4)C19—C18—C22—P2176.6 (3)
C20—Fe1—C13—P159.8 (4)Fe1—C18—C22—P2117.0 (3)
C15—Fe1—C13—P1156.0 (3)C19—C18—C22—Fe159.5 (3)
C17—C13—C14—C151.3 (5)C20—C21—C22—C180.1 (4)
P1—C13—C14—C15178.4 (3)Fe1—C21—C22—C1860.0 (3)
Fe1—C13—C14—C1560.2 (3)C20—C21—C22—P2177.3 (3)
C17—C13—C14—Fe158.9 (3)Fe1—C21—C22—P2117.3 (3)
P1—C13—C14—Fe1118.2 (3)C20—C21—C22—Fe159.9 (3)
C16—Fe1—C14—C1536.9 (3)C23—P2—C22—C1894.3 (4)
C22—Fe1—C14—C15138.6 (3)C29—P2—C22—C1813.5 (4)
C17—Fe1—C14—C1581.1 (3)Cu1—P2—C22—C18142.0 (3)
C18—Fe1—C14—C1594.1 (3)C23—P2—C22—C2189.0 (3)
C21—Fe1—C14—C15178.2 (3)C29—P2—C22—C21163.2 (3)
C13—Fe1—C14—C15119.1 (4)Cu1—P2—C22—C2134.7 (3)
C19—Fe1—C14—C1556.4 (4)C23—P2—C22—Fe1174.8 (2)
C16—Fe1—C14—C1382.1 (3)C29—P2—C22—Fe177.4 (3)
C22—Fe1—C14—C13102.3 (3)Cu1—P2—C22—Fe151.1 (2)
C17—Fe1—C14—C1337.9 (2)C17—Fe1—C22—C18174.4 (3)
C18—Fe1—C14—C13146.8 (2)C21—Fe1—C22—C18118.3 (3)
C21—Fe1—C14—C1362.7 (3)C13—Fe1—C22—C18147.9 (2)
C19—Fe1—C14—C13175.4 (3)C14—Fe1—C22—C18103.3 (2)
C15—Fe1—C14—C13119.1 (4)C19—Fe1—C22—C1837.3 (2)
C13—C14—C15—C162.1 (5)C20—Fe1—C22—C1880.7 (3)
Fe1—C14—C15—C1657.3 (3)C15—Fe1—C22—C1865.0 (3)
C13—C14—C15—Fe159.4 (3)C17—Fe1—C22—C2156.2 (4)
C16—Fe1—C15—C14120.5 (4)C18—Fe1—C22—C21118.3 (3)
C22—Fe1—C15—C1463.8 (3)C13—Fe1—C22—C2193.8 (3)
C17—Fe1—C15—C1482.3 (3)C14—Fe1—C22—C21138.4 (2)
C18—Fe1—C15—C14103.4 (3)C19—Fe1—C22—C2181.0 (3)
C13—Fe1—C15—C1438.2 (2)C20—Fe1—C22—C2137.5 (2)
C19—Fe1—C15—C14147.2 (3)C15—Fe1—C22—C21176.7 (3)
C20—Fe1—C15—C14175.6 (3)C16—Fe1—C22—P2102 (3)
C22—Fe1—C15—C16175.7 (3)C17—Fe1—C22—P259.8 (4)
C17—Fe1—C15—C1638.2 (3)C18—Fe1—C22—P2125.7 (4)
C18—Fe1—C15—C16136.1 (3)C21—Fe1—C22—P2116.0 (3)
C13—Fe1—C15—C1682.3 (3)C13—Fe1—C22—P222.1 (3)
C14—Fe1—C15—C16120.5 (4)C14—Fe1—C22—P222.4 (3)
C19—Fe1—C15—C1692.3 (3)C19—Fe1—C22—P2163.1 (3)
C20—Fe1—C15—C1655.1 (4)C20—Fe1—C22—P2153.5 (3)
C14—C15—C16—C172.1 (5)C15—Fe1—C22—P260.7 (3)
Fe1—C15—C16—C1760.0 (3)C22—P2—C23—C244.1 (4)
C14—C15—C16—Fe157.9 (3)C29—P2—C23—C24103.8 (4)
C17—Fe1—C16—C15118.9 (4)Cu1—P2—C23—C24122.1 (4)
C18—Fe1—C16—C1566.4 (4)C22—P2—C23—C28173.0 (3)
C21—Fe1—C16—C15176.7 (3)C29—P2—C23—C2879.0 (3)
C13—Fe1—C16—C1581.1 (3)Cu1—P2—C23—C2855.1 (3)
C14—Fe1—C16—C1536.7 (3)C28—C23—C24—C250.6 (7)
C19—Fe1—C16—C15104.2 (3)P2—C23—C24—C25176.5 (4)
C20—Fe1—C16—C15147.3 (3)C23—C24—C25—C260.9 (8)
C18—Fe1—C16—C17174.6 (3)C24—C25—C26—C270.9 (7)
C21—Fe1—C16—C1757.8 (4)C25—C26—C27—C280.5 (7)
C13—Fe1—C16—C1737.8 (3)C26—C27—C28—C230.1 (6)
C14—Fe1—C16—C1782.2 (3)C24—C23—C28—C270.1 (6)
C19—Fe1—C16—C17136.9 (3)P2—C23—C28—C27177.1 (3)
C20—Fe1—C16—C1793.8 (3)C22—P2—C29—C3067.3 (4)
C15—Fe1—C16—C17118.9 (4)C23—P2—C29—C3039.4 (4)
C15—C16—C17—C131.3 (5)Cu1—P2—C29—C30171.6 (3)
Fe1—C16—C17—C1359.8 (3)C22—P2—C29—C34112.1 (3)
C15—C16—C17—Fe161.0 (3)C23—P2—C29—C34141.2 (3)
C14—C13—C17—C160.0 (5)Cu1—P2—C29—C349.0 (4)
P1—C13—C17—C16177.0 (3)C34—C29—C30—C312.2 (6)
Fe1—C13—C17—C1659.2 (3)P2—C29—C30—C31177.2 (3)
C14—C13—C17—Fe159.2 (3)C29—C30—C31—C320.6 (6)
P1—C13—C17—Fe1117.7 (3)C30—C31—C32—C330.8 (7)
C22—Fe1—C17—C16178.0 (3)C31—C32—C33—C340.5 (7)
C21—Fe1—C17—C16145.8 (3)C32—C33—C34—C291.2 (6)
C13—Fe1—C17—C16119.1 (4)C30—C29—C34—C332.5 (6)
C14—Fe1—C17—C1680.9 (3)P2—C29—C34—C33176.9 (3)
Symmetry code: (i) x+3/2, y+1/2, z+1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds