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The Cu atom in [Cu(C7H4NOS)(C7H5NOS)(C18H15P)2] is tetrahedrally coordinated by a P2S2 donor set. One S atom is derived from neutral benzoxazole-2-thione and the other from the deprotonated form of the ligand. The two sulfur ligands are connected via an N-H...N interaction, leading to the formation of an eight-membered ring.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011483/ta1301sup1.cif
Contains datablocks ehorn02, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011483/ta1301Isup2.hkl
Contains datablock I

CCDC reference: 153876

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: TEXSAN for Windows; software used to prepare material for publication: TEXSAN for Windows.

(I) top
Crystal data top
[Cu(C7H4NOS)(C7H5NOS)(C18H15P)2]Z = 2
Mr = 889.48F(000) = 920
Triclinic, P1Dx = 1.367 Mg m3
a = 12.499 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.173 (2) ÅCell parameters from 25 reflections
c = 14.615 (3) Åθ = 11.0–12.4°
α = 85.16 (2)°µ = 0.72 mm1
β = 79.05 (2)°T = 293 K
γ = 66.15 (2)°Prismatic, colourless
V = 2160.6 (8) Å30.35 × 0.30 × 0.10 mm
Data collection top
Rigaku AFC7R
diffractometer
Rint = 0.018
Radiation source: X-ray tubeθmax = 30.0°, θmin = 2.6°
Graphite monochromatorh = 1717
ω–2θ scansk = 1818
13070 measured reflectionsl = 020
12612 independent reflections3 standard reflections every 150 reflections
7586 reflections with I > 3.00σ(I) intensity decay: 0.04%
Refinement top
Refinement on F0 restraints
Least-squares matrix: full0 constraints
R[F2 > 2σ(F2)] = 0.038H-atom parameters not refined
wR(F2) = 0.026Weighting scheme based on measured s.u.'s w = 1/[σ2(Fo) + 0.002|Fo|2]
S = 1.99(Δ/σ)max < 0.001
7586 reflectionsΔρmax = 0.28 e Å3
532 parametersΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.21512 (2)0.31592 (2)0.26695 (2)0.03983 (7)
S(1)0.08456 (4)0.25670 (4)0.12293 (3)0.0471 (2)
S(2)0.39080 (4)0.48450 (4)0.24330 (4)0.0519 (2)
P(1)0.26696 (4)0.17107 (4)0.32523 (3)0.0374 (1)
P(2)0.12159 (4)0.39051 (4)0.34584 (3)0.0354 (1)
O(1)0.1289 (1)0.1111 (1)0.03739 (8)0.0436 (4)
O(2)0.3420 (1)0.6413 (1)0.13992 (9)0.0490 (4)
N(1)0.2500 (1)0.2877 (1)0.0149 (1)0.0452 (5)
N(2)0.3181 (1)0.4995 (1)0.0582 (1)0.0492 (5)
C(1)0.1618 (2)0.2221 (2)0.0558 (1)0.0396 (5)
C(2)0.2058 (2)0.1109 (2)0.0191 (1)0.0410 (6)
C(3)0.2103 (2)0.0207 (2)0.0573 (1)0.0539 (7)
C(4)0.2956 (2)0.0458 (2)0.1132 (2)0.0628 (8)
C(5)0.3715 (2)0.1542 (2)0.1294 (2)0.0665 (8)
C(6)0.3648 (2)0.2435 (2)0.0911 (2)0.0607 (7)
C(7)0.2800 (2)0.2194 (2)0.0342 (1)0.0430 (6)
C(8)0.3480 (2)0.5396 (1)0.1431 (1)0.0399 (5)
C(9)0.2868 (2)0.5726 (2)0.0036 (1)0.0476 (6)
C(10)0.2450 (2)0.5680 (2)0.0987 (2)0.0741 (8)
C(11)0.2174 (2)0.6561 (2)0.1369 (2)0.0823 (9)
C(12)0.2303 (2)0.7420 (2)0.0833 (2)0.0788 (9)
C(13)0.2742 (2)0.7480 (2)0.0105 (2)0.0676 (8)
C(14)0.3010 (2)0.6606 (2)0.0475 (1)0.0481 (6)
C(15)0.3423 (2)0.1259 (2)0.2519 (1)0.0416 (6)
C(16)0.4161 (2)0.2036 (2)0.1975 (1)0.0511 (6)
C(17)0.4763 (2)0.1724 (2)0.1422 (2)0.0678 (8)
C(18)0.4634 (2)0.0645 (2)0.1415 (2)0.0735 (9)
C(19)0.3919 (2)0.0137 (2)0.1955 (2)0.0734 (9)
C(20)0.3296 (2)0.0158 (2)0.2506 (1)0.0587 (7)
C(21)0.1364 (2)0.0443 (1)0.3373 (1)0.0374 (5)
C(22)0.0541 (2)0.0001 (2)0.2581 (1)0.0491 (6)
C(23)0.0501 (2)0.0914 (2)0.2640 (1)0.0541 (7)
C(24)0.0737 (2)0.1397 (2)0.3491 (2)0.0581 (7)
C(25)0.0076 (2)0.0976 (2)0.4273 (1)0.0668 (8)
C(26)0.1128 (2)0.0064 (2)0.4223 (1)0.0549 (6)
C(27)0.3616 (2)0.1858 (1)0.4396 (1)0.0409 (5)
C(28)0.4514 (2)0.1466 (2)0.4610 (1)0.0581 (7)
C(29)0.5218 (2)0.1635 (2)0.5487 (2)0.0701 (9)
C(30)0.5029 (2)0.2193 (2)0.6161 (1)0.0668 (8)
C(31)0.4142 (2)0.2575 (2)0.5964 (1)0.0629 (8)
C(32)0.3439 (2)0.2415 (2)0.5088 (1)0.0516 (7)
C(33)0.0308 (1)0.2979 (1)0.3563 (1)0.0356 (5)
C(34)0.0707 (2)0.1875 (2)0.3315 (1)0.0422 (6)
C(35)0.1852 (2)0.1137 (2)0.3390 (1)0.0525 (6)
C(36)0.2608 (2)0.1492 (2)0.3712 (1)0.0603 (7)
C(37)0.2224 (2)0.2594 (2)0.3956 (1)0.0579 (7)
C(38)0.1085 (2)0.3334 (2)0.3879 (1)0.0450 (6)
C(39)0.1065 (2)0.5163 (1)0.2928 (1)0.0408 (5)
C(40)0.0731 (2)0.5195 (2)0.1972 (1)0.0510 (6)
C(41)0.0572 (2)0.6122 (2)0.1545 (2)0.0658 (8)
C(42)0.0763 (2)0.7020 (2)0.2059 (2)0.0739 (9)
C(43)0.1108 (2)0.7004 (2)0.3004 (2)0.0718 (9)
C(44)0.1259 (2)0.6087 (2)0.3443 (1)0.0557 (7)
C(45)0.1948 (2)0.4345 (1)0.4652 (1)0.0373 (5)
C(46)0.3154 (2)0.5032 (2)0.4787 (1)0.0514 (6)
C(47)0.3775 (2)0.5377 (2)0.5677 (2)0.0597 (7)
C(48)0.3201 (2)0.5041 (2)0.6436 (1)0.0568 (7)
C(49)0.2015 (2)0.4360 (2)0.6311 (1)0.0519 (7)
C(50)0.1380 (2)0.4006 (2)0.5422 (1)0.0432 (6)
H(2)0.31810.43120.04180.059*
H(3)0.15130.06350.04450.065*
H(4)0.30350.02120.14530.075*
H(5)0.43740.16910.17290.080*
H(6)0.42250.32800.10480.073*
H(10)0.23460.49980.14050.089*
H(11)0.18480.65710.21080.099*
H(12)0.20500.80750.11600.095*
H(13)0.28660.81710.05220.081*
H(16)0.42710.28920.19800.061*
H(17)0.53350.23360.09960.081*
H(18)0.51000.04070.09790.088*
H(19)0.38370.09860.19550.088*
H(20)0.27170.04640.29220.070*
H(22)0.07150.03740.19090.059*
H(23)0.11330.12510.20140.065*
H(24)0.15580.21020.35380.070*
H(25)0.01010.13590.49410.080*
H(26)0.17660.02520.48500.066*
H(28)0.46660.10270.40900.070*
H(29)0.59150.13290.56450.084*
H(30)0.55800.23260.68410.080*
H(31)0.39890.30040.64920.075*
H(32)0.27440.27250.49390.062*
H(34)0.01210.15890.30600.051*
H(35)0.21520.02800.31970.063*
H(36)0.34970.09140.37740.072*
H(37)0.28160.28750.42060.069*
H(38)0.07940.41930.40640.054*
H(40)0.05930.44990.15550.061*
H(41)0.02950.61320.07990.079*
H(42)0.06410.77360.17210.089*
H(43)0.12650.77140.34110.086*
H(44)0.15270.60840.41910.067*
H(46)0.36080.52980.41950.062*
H(47)0.47090.59090.57750.072*
H(48)0.36830.53130.71270.068*
H(49)0.15690.40970.69060.062*
H(50)0.04480.34680.53330.052*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0465 (1)0.0416 (1)0.0372 (1)0.0220 (1)0.0115 (1)0.0029 (1)
S(1)0.0450 (3)0.0580 (3)0.0424 (3)0.0237 (3)0.0051 (2)0.0106 (2)
S(2)0.0429 (3)0.0569 (3)0.0425 (3)0.0107 (3)0.0016 (2)0.0099 (3)
P(1)0.0411 (3)0.0370 (3)0.0369 (3)0.0179 (2)0.0097 (2)0.0037 (2)
P(2)0.0376 (3)0.0359 (3)0.0349 (3)0.0158 (2)0.0088 (2)0.0006 (2)
O(1)0.0505 (8)0.0358 (7)0.0428 (8)0.0128 (6)0.0129 (6)0.0027 (6)
O(2)0.0617 (9)0.0421 (8)0.0439 (8)0.0206 (7)0.0098 (7)0.0014 (6)
N(1)0.047 (1)0.0364 (9)0.050 (1)0.0106 (8)0.0152 (8)0.0065 (8)
N(2)0.069 (1)0.0332 (9)0.040 (1)0.0167 (8)0.0042 (8)0.0009 (7)
C(1)0.044 (1)0.041 (1)0.033 (1)0.0186 (9)0.0002 (8)0.0050 (8)
C(2)0.046 (1)0.042 (1)0.035 (1)0.0182 (9)0.0038 (9)0.0035 (9)
C(3)0.065 (1)0.044 (1)0.056 (1)0.026 (1)0.007 (1)0.008 (1)
C(4)0.069 (2)0.071 (2)0.062 (2)0.039 (1)0.009 (1)0.019 (1)
C(5)0.061 (2)0.083 (2)0.063 (2)0.028 (1)0.023 (1)0.014 (1)
C(6)0.055 (1)0.058 (1)0.066 (2)0.011 (1)0.025 (1)0.005 (1)
C(7)0.046 (1)0.041 (1)0.041 (1)0.0138 (9)0.0078 (9)0.0058 (9)
C(8)0.033 (1)0.036 (1)0.044 (1)0.0065 (8)0.0071 (8)0.0028 (9)
C(9)0.050 (1)0.037 (1)0.043 (1)0.008 (1)0.002 (1)0.0051 (9)
C(10)0.092 (2)0.058 (2)0.044 (1)0.009 (1)0.006 (1)0.001 (1)
C(11)0.071 (2)0.080 (2)0.062 (2)0.010 (2)0.013 (1)0.025 (1)
C(12)0.065 (2)0.071 (2)0.095 (2)0.031 (1)0.006 (2)0.032 (2)
C(13)0.079 (2)0.054 (1)0.080 (2)0.038 (1)0.017 (1)0.013 (1)
C(14)0.045 (1)0.046 (1)0.050 (1)0.016 (1)0.009 (1)0.006 (1)
C(15)0.043 (1)0.050 (1)0.038 (1)0.025 (1)0.0072 (9)0.0004 (9)
C(16)0.044 (1)0.062 (1)0.053 (1)0.025 (1)0.013 (1)0.005 (1)
C(17)0.052 (1)0.101 (2)0.062 (2)0.038 (1)0.024 (1)0.008 (1)
C(18)0.071 (2)0.120 (2)0.058 (2)0.063 (2)0.013 (1)0.010 (2)
C(19)0.093 (2)0.076 (2)0.075 (2)0.058 (2)0.010 (2)0.013 (1)
C(20)0.072 (2)0.057 (1)0.059 (1)0.035 (1)0.020 (1)0.002 (1)
C(21)0.040 (1)0.035 (1)0.040 (1)0.0175 (9)0.0110 (8)0.0046 (8)
C(22)0.055 (1)0.043 (1)0.042 (1)0.014 (1)0.007 (1)0.0080 (9)
C(23)0.054 (1)0.045 (1)0.056 (1)0.017 (1)0.004 (1)0.000 (1)
C(24)0.052 (1)0.042 (1)0.071 (2)0.008 (1)0.017 (1)0.007 (1)
C(25)0.077 (2)0.057 (1)0.047 (1)0.006 (1)0.021 (1)0.013 (1)
C(26)0.062 (1)0.052 (1)0.039 (1)0.012 (1)0.006 (1)0.005 (1)
C(27)0.042 (1)0.039 (1)0.040 (1)0.0154 (9)0.0064 (9)0.0025 (8)
C(28)0.060 (1)0.073 (2)0.053 (1)0.040 (1)0.004 (1)0.003 (1)
C(29)0.063 (2)0.093 (2)0.063 (2)0.048 (1)0.006 (1)0.003 (1)
C(30)0.065 (2)0.080 (2)0.045 (1)0.026 (1)0.007 (1)0.000 (1)
C(31)0.075 (2)0.071 (2)0.043 (1)0.030 (1)0.003 (1)0.009 (1)
C(32)0.055 (1)0.056 (1)0.050 (1)0.028 (1)0.005 (1)0.004 (1)
C(33)0.035 (1)0.040 (1)0.0300 (9)0.0146 (8)0.0058 (8)0.0016 (8)
C(34)0.043 (1)0.044 (1)0.041 (1)0.0179 (9)0.0068 (9)0.0035 (9)
C(35)0.051 (1)0.044 (1)0.053 (1)0.008 (1)0.007 (1)0.005 (1)
C(36)0.039 (1)0.066 (2)0.064 (2)0.007 (1)0.011 (1)0.002 (1)
C(37)0.047 (1)0.072 (2)0.063 (1)0.028 (1)0.019 (1)0.001 (1)
C(38)0.042 (1)0.048 (1)0.047 (1)0.019 (1)0.0078 (9)0.0047 (9)
C(39)0.041 (1)0.037 (1)0.048 (1)0.0175 (9)0.0153 (9)0.0044 (9)
C(40)0.057 (1)0.049 (1)0.050 (1)0.026 (1)0.010 (1)0.006 (1)
C(41)0.071 (2)0.072 (2)0.060 (2)0.038 (1)0.014 (1)0.023 (1)
C(42)0.078 (2)0.056 (2)0.101 (2)0.039 (1)0.033 (2)0.030 (2)
C(43)0.088 (2)0.041 (1)0.097 (2)0.031 (1)0.031 (2)0.005 (1)
C(44)0.068 (2)0.045 (1)0.060 (1)0.025 (1)0.021 (1)0.001 (1)
C(45)0.041 (1)0.036 (1)0.037 (1)0.0170 (9)0.0051 (8)0.0054 (8)
C(46)0.042 (1)0.056 (1)0.051 (1)0.011 (1)0.011 (1)0.005 (1)
C(47)0.042 (1)0.061 (1)0.062 (2)0.008 (1)0.000 (1)0.012 (1)
C(48)0.058 (1)0.064 (1)0.046 (1)0.026 (1)0.007 (1)0.016 (1)
C(49)0.058 (1)0.061 (1)0.039 (1)0.026 (1)0.007 (1)0.001 (1)
C(50)0.043 (1)0.045 (1)0.039 (1)0.0160 (9)0.0053 (9)0.0035 (9)
Geometric parameters (Å, º) top
Cu—S(1)2.376 (1)C(22)—C(23)1.383 (4)
Cu—S(2)2.467 (1)C(22)—H(22)1.08
Cu—P(1)2.3026 (8)C(23)—C(24)1.376 (4)
Cu—P(2)2.3006 (8)C(23)—H(23)1.08
S(1)—C(1)1.701 (2)C(24)—C(25)1.363 (4)
S(2)—C(8)1.672 (3)C(24)—H(24)1.08
P(1)—C(15)1.826 (2)C(25)—C(26)1.386 (4)
P(1)—C(21)1.827 (2)C(25)—H(25)1.08
P(1)—C(27)1.830 (3)C(26)—H(26)1.08
P(2)—C(33)1.827 (2)C(27)—C(28)1.391 (3)
P(2)—C(39)1.834 (2)C(27)—C(32)1.396 (3)
P(2)—C(45)1.831 (2)C(28)—C(29)1.389 (4)
O(1)—C(1)1.385 (3)C(28)—H(28)1.08
O(1)—C(2)1.382 (3)C(29)—C(30)1.384 (4)
O(2)—C(8)1.368 (3)C(29)—H(29)1.08
O(2)—C(14)1.391 (3)C(30)—C(31)1.368 (4)
N(1)—C(1)1.309 (3)C(30)—H(30)1.08
N(1)—C(7)1.395 (3)C(31)—C(32)1.387 (4)
N(2)—C(8)1.316 (3)C(31)—H(31)1.08
N(2)—C(9)1.385 (3)C(32)—H(32)1.08
N(2)—H(2)0.95C(33)—C(34)1.389 (3)
C(2)—C(3)1.380 (3)C(33)—C(38)1.396 (3)
C(2)—C(7)1.379 (3)C(34)—C(35)1.387 (3)
C(3)—C(4)1.384 (4)C(34)—H(34)1.08
C(3)—H(3)1.08C(35)—C(36)1.377 (4)
C(4)—C(5)1.388 (4)C(35)—H(35)1.08
C(4)—H(4)1.08C(36)—C(37)1.388 (4)
C(5)—C(6)1.384 (4)C(36)—H(36)1.08
C(5)—H(5)1.08C(37)—C(38)1.382 (4)
C(6)—C(7)1.391 (3)C(37)—H(37)1.08
C(6)—H(6)1.08C(38)—H(38)1.08
C(9)—C(10)1.386 (4)C(39)—C(40)1.382 (3)
C(9)—C(14)1.364 (4)C(39)—C(44)1.398 (3)
C(10)—C(11)1.386 (4)C(40)—C(41)1.393 (4)
C(10)—H(10)1.08C(40)—H(40)1.08
C(11)—C(12)1.368 (5)C(41)—C(42)1.370 (4)
C(11)—H(11)1.08C(41)—H(41)1.08
C(12)—C(13)1.372 (4)C(42)—C(43)1.368 (4)
C(12)—H(12)1.08C(42)—H(42)1.08
C(13)—C(14)1.368 (4)C(43)—C(44)1.384 (4)
C(13)—H(13)1.08C(43)—H(43)1.08
C(15)—C(16)1.382 (3)C(44)—H(44)1.08
C(15)—C(20)1.395 (3)C(45)—C(46)1.394 (3)
C(16)—C(17)1.388 (4)C(45)—C(50)1.390 (3)
C(16)—H(16)1.08C(46)—C(47)1.390 (4)
C(17)—C(18)1.365 (4)C(46)—H(46)1.08
C(17)—H(17)1.08C(47)—C(48)1.380 (4)
C(18)—C(19)1.367 (4)C(47)—H(47)1.08
C(18)—H(18)1.08C(48)—C(49)1.373 (4)
C(19)—C(20)1.393 (4)C(48)—H(48)1.08
C(19)—H(19)1.08C(49)—C(50)1.394 (3)
C(20)—H(20)1.08C(49)—H(49)1.08
C(21)—C(22)1.384 (3)C(50)—H(50)1.08
C(21)—C(26)1.385 (3)
S(2)···H(48)i3.0446C(27)···H(47)i2.8623
O(1)···O(1)ii3.424 (4)C(32)···H(47)i2.8863
O(2)···H(5)iii2.8644C(33)···H(11)vi2.7818
O(2)···H(6)iii2.9435C(33)···H(25)viii3.0436
O(2)···H(30)i2.9588C(34)···H(25)viii2.6954
O(2)···C(5)iii3.527 (4)C(35)···H(4)ii3.0372
O(2)···C(6)iii3.544 (4)C(35)···H(26)viii3.0380
C(2)···H(23)ii2.7185C(35)···H(25)viii3.0451
C(3)···H(23)ii2.7722C(37)···H(11)vi2.8790
C(3)···H(12)iv2.9775C(38)···H(11)vi2.5943
C(3)···C(23)ii3.568 (4)C(47)···H(37)ix3.0237
C(4)···H(12)iv2.8756C(48)···H(37)ix3.0179
C(4)···H(23)ii2.9204C(49)···H(24)viii2.7907
C(4)···H(18)v3.0388C(49)···H(38)ix2.8492
C(7)···H(23)ii2.8884C(50)···H(24)viii2.8855
C(8)···H(6)iii2.8245C(50)···H(38)ix2.9401
C(10)···H(17)iii2.9416H(3)···H(12)iv2.4328
C(10)···C(41)vi3.532 (5)H(4)···H(12)iv2.1403
C(11)···H(17)iii2.8171H(4)···H(18)v2.4118
C(11)···C(40)vi3.412 (4)H(4)···H(35)ii2.5713
C(11)···C(17)iii3.586 (5)H(5)···H(30)x2.6875
C(12)···H(17)iii2.8922H(10)···H(49)x2.6632
C(12)···H(4)vii2.9860H(13)···H(19)vii2.3299
C(13)···H(17)iii3.0589H(19)···H(30)xi2.6025
C(19)···H(13)iv2.9075H(20)···H(43)iv2.5000
C(24)···C(50)viii3.509 (4)H(25)···H(50)viii2.6861
C(24)···C(49)viii3.580 (4)H(28)···H(36)xii2.4887
C(25)···C(26)viii3.523 (4)H(37)···H(44)ix2.6996
C(25)···C(25)viii3.556 (7)
S(1)—Cu—S(2)110.27 (4)C(22)—C(21)—C(26)118.4 (2)
S(1)—Cu—P(1)107.12 (3)C(21)—C(22)—C(23)120.8 (3)
S(1)—Cu—P(2)104.47 (3)C(21)—C(22)—H(22)119.6
S(2)—Cu—P(1)111.63 (3)C(23)—C(22)—H(22)119.6
S(2)—Cu—P(2)99.91 (3)C(22)—C(23)—C(24)120.3 (3)
P(1)—Cu—P(2)122.90 (3)C(22)—C(23)—H(23)119.9
Cu—S(1)—C(1)105.46 (9)C(24)—C(23)—H(23)119.9
Cu—S(2)—C(8)104.90 (9)C(23)—C(24)—C(25)119.3 (3)
Cu—P(1)—C(15)115.73 (9)C(23)—C(24)—H(24)120.3
Cu—P(1)—C(21)111.66 (8)C(25)—C(24)—H(24)120.3
Cu—P(1)—C(27)118.77 (9)C(24)—C(25)—C(26)121.0 (3)
C(15)—P(1)—C(21)102.3 (1)C(24)—C(25)—H(25)119.5
C(15)—P(1)—C(27)102.8 (1)C(26)—C(25)—H(25)119.5
C(21)—P(1)—C(27)103.6 (1)C(21)—C(26)—C(25)120.2 (3)
Cu—P(2)—C(33)114.28 (8)C(21)—C(26)—H(26)119.9
Cu—P(2)—C(39)114.93 (9)C(25)—C(26)—H(26)119.9
Cu—P(2)—C(45)115.43 (8)P(1)—C(27)—C(28)123.8 (2)
C(33)—P(2)—C(39)103.3 (1)P(1)—C(27)—C(32)118.1 (2)
C(33)—P(2)—C(45)104.8 (1)C(28)—C(27)—C(32)118.2 (3)
C(39)—P(2)—C(45)102.6 (1)C(27)—C(28)—C(29)120.5 (3)
C(1)—O(1)—C(2)104.7 (2)C(27)—C(28)—H(28)119.7
C(8)—O(2)—C(14)106.7 (2)C(29)—C(28)—H(28)119.7
C(1)—N(1)—C(7)106.6 (2)C(28)—C(29)—C(30)120.2 (3)
C(8)—N(2)—C(9)109.3 (2)C(28)—C(29)—H(29)119.9
C(8)—N(2)—H(2)125.4C(30)—C(29)—H(29)119.9
C(9)—N(2)—H(2)125.4C(29)—C(30)—C(31)119.9 (3)
S(1)—C(1)—O(1)118.8 (2)C(29)—C(30)—H(30)120.0
S(1)—C(1)—N(1)128.6 (2)C(31)—C(30)—H(30)120.0
O(1)—C(1)—N(1)112.6 (2)C(30)—C(31)—C(32)120.2 (3)
O(1)—C(2)—C(3)127.9 (3)C(30)—C(31)—H(31)119.9
O(1)—C(2)—C(7)108.4 (2)C(32)—C(31)—H(31)119.9
C(3)—C(2)—C(7)123.7 (3)C(27)—C(32)—C(31)120.9 (3)
C(2)—C(3)—C(4)115.3 (3)C(27)—C(32)—H(32)119.5
C(2)—C(3)—H(3)122.4C(31)—C(32)—H(32)119.5
C(4)—C(3)—H(3)122.4P(2)—C(33)—C(34)118.3 (2)
C(3)—C(4)—C(5)122.3 (3)P(2)—C(33)—C(38)122.8 (2)
C(3)—C(4)—H(4)118.9C(34)—C(33)—C(38)118.8 (2)
C(5)—C(4)—H(4)118.9C(33)—C(34)—C(35)120.5 (2)
C(4)—C(5)—C(6)121.5 (3)C(33)—C(34)—H(34)119.7
C(4)—C(5)—H(5)119.2C(35)—C(34)—H(34)119.7
C(6)—C(5)—H(5)119.3C(34)—C(35)—C(36)120.3 (3)
C(5)—C(6)—C(7)116.8 (3)C(34)—C(35)—H(35)119.9
C(5)—C(6)—H(6)121.6C(36)—C(35)—H(35)119.9
C(7)—C(6)—H(6)121.6C(35)—C(36)—C(37)119.8 (3)
N(1)—C(7)—C(2)107.8 (2)C(35)—C(36)—H(36)120.1
N(1)—C(7)—C(6)131.7 (3)C(37)—C(36)—H(36)120.1
C(2)—C(7)—C(6)120.5 (3)C(36)—C(37)—C(38)120.2 (3)
S(2)—C(8)—O(2)121.6 (2)C(36)—C(37)—H(37)119.9
S(2)—C(8)—N(2)129.1 (2)C(38)—C(37)—H(37)119.9
O(2)—C(8)—N(2)109.3 (2)C(33)—C(38)—C(37)120.4 (3)
N(2)—C(9)—C(10)132.4 (3)C(33)—C(38)—H(38)119.8
N(2)—C(9)—C(14)106.7 (2)C(37)—C(38)—H(38)119.8
C(10)—C(9)—C(14)120.9 (3)P(2)—C(39)—C(40)118.3 (2)
C(9)—C(10)—C(11)116.0 (3)P(2)—C(39)—C(44)123.2 (2)
C(9)—C(10)—H(10)122.0C(40)—C(39)—C(44)118.4 (3)
C(11)—C(10)—H(10)122.0C(39)—C(40)—C(41)120.1 (3)
C(10)—C(11)—C(12)121.6 (3)C(39)—C(40)—H(40)119.9
C(10)—C(11)—H(11)119.2C(41)—C(40)—H(40)119.9
C(12)—C(11)—H(11)119.2C(40)—C(41)—C(42)120.8 (3)
C(11)—C(12)—C(13)122.4 (3)C(40)—C(41)—H(41)119.6
C(11)—C(12)—H(12)118.8C(42)—C(41)—H(41)119.6
C(13)—C(12)—H(12)118.8C(41)—C(42)—C(43)119.6 (3)
C(12)—C(13)—C(14)115.4 (3)C(41)—C(42)—H(42)120.2
C(12)—C(13)—H(13)122.3C(43)—C(42)—H(42)120.2
C(14)—C(13)—H(13)122.3C(42)—C(43)—C(44)120.5 (3)
O(2)—C(14)—C(9)107.8 (2)C(42)—C(43)—H(43)119.7
O(2)—C(14)—C(13)128.6 (3)C(44)—C(43)—H(43)119.7
C(9)—C(14)—C(13)123.5 (3)C(39)—C(44)—C(43)120.5 (3)
P(1)—C(15)—C(16)119.0 (2)C(39)—C(44)—H(44)119.7
P(1)—C(15)—C(20)122.0 (2)C(43)—C(44)—H(44)119.7
C(16)—C(15)—C(20)119.0 (3)P(2)—C(45)—C(46)117.2 (2)
C(15)—C(16)—C(17)120.4 (3)P(2)—C(45)—C(50)123.8 (2)
C(15)—C(16)—H(16)119.8C(46)—C(45)—C(50)119.0 (2)
C(17)—C(16)—H(16)119.8C(45)—C(46)—C(47)120.4 (3)
C(16)—C(17)—C(18)120.1 (3)C(45)—C(46)—H(46)119.8
C(16)—C(17)—H(17)119.9C(47)—C(46)—H(46)119.8
C(18)—C(17)—H(17)119.9C(46)—C(47)—C(48)120.1 (3)
C(17)—C(18)—C(19)120.6 (3)C(46)—C(47)—H(47)119.9
C(17)—C(18)—H(18)119.7C(48)—C(47)—H(47)119.9
C(19)—C(18)—H(18)119.7C(47)—C(48)—C(49)119.8 (3)
C(18)—C(19)—C(20)120.1 (3)C(47)—C(48)—H(48)120.1
C(18)—C(19)—H(19)119.9C(49)—C(48)—H(48)120.1
C(20)—C(19)—H(19)119.9C(48)—C(49)—C(50)120.7 (3)
C(15)—C(20)—C(19)119.7 (3)C(48)—C(49)—H(49)119.6
C(15)—C(20)—H(20)120.1C(50)—C(49)—H(49)119.6
C(19)—C(20)—H(20)120.1C(45)—C(50)—C(49)119.9 (3)
P(1)—C(21)—C(22)118.3 (2)C(45)—C(50)—H(50)120.0
P(1)—C(21)—C(26)123.3 (2)C(49)—C(50)—H(50)120.0
Cu—S(1)—C(1)—O(1)108.7 (2)C(2)—C(7)—C(6)—C(5)1.2 (5)
Cu—S(1)—C(1)—N(1)73.3 (3)C(3)—C(2)—C(7)—C(6)0.6 (4)
Cu—S(2)—C(8)—O(2)115.9 (2)C(3)—C(4)—C(5)—C(6)0.8 (5)
Cu—S(2)—C(8)—N(2)65.5 (3)C(4)—C(3)—C(2)—C(7)0.1 (4)
Cu—P(1)—C(15)—C(16)32.8 (3)C(4)—C(5)—C(6)—C(7)1.3 (5)
Cu—P(1)—C(15)—C(20)148.6 (2)C(8)—O(2)—C(14)—C(9)1.9 (3)
Cu—P(1)—C(21)—C(22)60.5 (2)C(8)—O(2)—C(14)—C(13)175.9 (3)
Cu—P(1)—C(21)—C(26)116.1 (2)C(8)—N(2)—C(9)—C(10)177.2 (3)
Cu—P(1)—C(27)—C(28)141.1 (2)C(8)—N(2)—C(9)—C(14)1.1 (3)
Cu—P(1)—C(27)—C(32)37.6 (2)C(9)—C(10)—C(11)—C(12)0.3 (6)
Cu—P(2)—C(33)—C(34)10.6 (2)C(9)—C(14)—C(13)—C(12)0.4 (5)
Cu—P(2)—C(33)—C(38)169.2 (2)C(10)—C(9)—C(14)—C(13)1.1 (5)
Cu—P(2)—C(39)—C(40)42.8 (2)C(10)—C(11)—C(12)—C(13)1.8 (6)
Cu—P(2)—C(39)—C(44)138.0 (2)C(11)—C(10)—C(9)—C(14)1.1 (5)
Cu—P(2)—C(45)—C(46)50.8 (2)C(11)—C(12)—C(13)—C(14)1.8 (6)
Cu—P(2)—C(45)—C(50)127.2 (2)C(15)—P(1)—C(21)—C(22)63.9 (2)
S(1)—Cu—S(2)—C(8)21.4 (1)C(15)—P(1)—C(21)—C(26)119.5 (2)
S(1)—Cu—P(1)—C(15)60.1 (1)C(15)—P(1)—C(27)—C(28)11.8 (3)
S(1)—Cu—P(1)—C(21)56.37 (9)C(15)—P(1)—C(27)—C(32)166.9 (2)
S(1)—Cu—P(1)—C(27)176.8 (1)C(15)—C(16)—C(17)—C(18)0.3 (5)
S(1)—Cu—P(2)—C(33)53.65 (9)C(15)—C(20)—C(19)—C(18)1.3 (5)
S(1)—Cu—P(2)—C(39)65.6 (1)C(16)—C(15)—P(1)—C(21)154.4 (2)
S(1)—Cu—P(2)—C(45)175.25 (9)C(16)—C(15)—P(1)—C(27)98.3 (2)
S(1)—C(1)—O(1)—C(2)178.9 (2)C(16)—C(15)—C(20)—C(19)0.6 (5)
S(1)—C(1)—N(1)—C(7)178.1 (2)C(16)—C(17)—C(18)—C(19)0.4 (5)
S(2)—Cu—S(1)—C(1)63.8 (1)C(17)—C(16)—C(15)—C(20)0.2 (4)
S(2)—Cu—P(1)—C(15)60.7 (1)C(17)—C(18)—C(19)—C(20)1.2 (6)
S(2)—Cu—P(1)—C(21)177.17 (9)C(20)—C(15)—P(1)—C(21)26.9 (3)
S(2)—Cu—P(1)—C(27)62.4 (1)C(20)—C(15)—P(1)—C(27)80.3 (3)
S(2)—Cu—P(2)—C(33)167.75 (9)C(21)—P(1)—C(27)—C(28)94.4 (3)
S(2)—Cu—P(2)—C(39)48.5 (1)C(21)—P(1)—C(27)—C(32)86.8 (2)
S(2)—Cu—P(2)—C(45)70.6 (1)C(21)—C(22)—C(23)—C(24)0.2 (5)
S(2)—C(8)—O(2)—C(14)178.6 (2)C(21)—C(26)—C(25)—C(24)0.6 (5)
S(2)—C(8)—N(2)—C(9)179.0 (2)C(22)—C(21)—P(1)—C(27)170.6 (2)
P(1)—Cu—S(1)—C(1)57.8 (1)C(22)—C(21)—C(26)—C(25)1.5 (4)
P(1)—Cu—S(2)—C(8)140.3 (1)C(22)—C(23)—C(24)—C(25)1.1 (5)
P(1)—Cu—P(2)—C(33)68.29 (9)C(23)—C(22)—C(21)—C(26)1.1 (4)
P(1)—Cu—P(2)—C(39)172.5 (1)C(23)—C(24)—C(25)—C(26)0.7 (5)
P(1)—Cu—P(2)—C(45)53.3 (1)C(26)—C(21)—P(1)—C(27)12.8 (3)
P(1)—C(15)—C(16)—C(17)178.9 (2)C(27)—C(28)—C(29)—C(30)0.2 (5)
P(1)—C(15)—C(20)—C(19)178.1 (2)C(27)—C(32)—C(31)—C(30)0.3 (5)
P(1)—C(21)—C(22)—C(23)175.6 (2)C(28)—C(27)—C(32)—C(31)0.2 (4)
P(1)—C(21)—C(26)—C(25)175.1 (2)C(28)—C(29)—C(30)—C(31)0.3 (5)
P(1)—C(27)—C(28)—C(29)178.3 (2)C(29)—C(28)—C(27)—C(32)0.5 (5)
P(1)—C(27)—C(32)—C(31)178.6 (2)C(29)—C(30)—C(31)—C(32)0.6 (5)
P(2)—Cu—S(1)—C(1)170.4 (1)C(33)—P(2)—C(39)—C(40)82.4 (2)
P(2)—Cu—S(2)—C(8)88.2 (1)C(33)—P(2)—C(39)—C(44)96.8 (2)
P(2)—Cu—P(1)—C(15)179.2 (1)C(33)—P(2)—C(45)—C(46)177.4 (2)
P(2)—Cu—P(1)—C(21)64.3 (1)C(33)—P(2)—C(45)—C(50)0.6 (2)
P(2)—Cu—P(1)—C(27)56.1 (1)C(33)—C(34)—C(35)—C(36)0.1 (4)
P(2)—C(33)—C(34)—C(35)179.3 (2)C(33)—C(38)—C(37)—C(36)0.5 (5)
P(2)—C(33)—C(38)—C(37)179.1 (2)C(34)—C(33)—P(2)—C(39)136.2 (2)
P(2)—C(39)—C(40)—C(41)178.1 (2)C(34)—C(33)—P(2)—C(45)116.7 (2)
P(2)—C(39)—C(44)—C(43)178.7 (2)C(34)—C(33)—C(38)—C(37)1.0 (4)
P(2)—C(45)—C(46)—C(47)178.4 (2)C(34)—C(35)—C(36)—C(37)0.4 (5)
P(2)—C(45)—C(50)—C(49)178.4 (2)C(35)—C(34)—C(33)—C(38)0.8 (4)
O(1)—C(1)—N(1)—C(7)0.0 (3)C(35)—C(36)—C(37)—C(38)0.2 (5)
O(1)—C(2)—C(3)—C(4)178.7 (3)C(38)—C(33)—P(2)—C(39)43.6 (2)
O(1)—C(2)—C(7)—N(1)1.0 (3)C(38)—C(33)—P(2)—C(45)63.5 (2)
O(1)—C(2)—C(7)—C(6)178.3 (3)C(39)—P(2)—C(45)—C(46)75.0 (2)
O(2)—C(8)—N(2)—C(9)2.3 (3)C(39)—P(2)—C(45)—C(50)107.0 (2)
O(2)—C(14)—C(9)—N(2)0.6 (3)C(39)—C(40)—C(41)—C(42)1.1 (5)
O(2)—C(14)—C(9)—C(10)179.1 (3)C(39)—C(44)—C(43)—C(42)0.3 (5)
O(2)—C(14)—C(13)—C(12)177.2 (3)C(40)—C(39)—P(2)—C(45)168.8 (2)
N(1)—C(1)—O(1)—C(2)0.6 (3)C(40)—C(39)—C(44)—C(43)0.5 (4)
N(1)—C(7)—C(2)—C(3)179.9 (3)C(40)—C(41)—C(42)—C(43)0.3 (5)
N(1)—C(7)—C(6)—C(5)179.7 (3)C(41)—C(40)—C(39)—C(44)1.2 (4)
N(2)—C(8)—O(2)—C(14)2.6 (3)C(41)—C(42)—C(43)—C(44)0.4 (6)
N(2)—C(9)—C(10)—C(11)177.0 (3)C(44)—C(39)—P(2)—C(45)11.9 (3)
N(2)—C(9)—C(14)—C(13)177.4 (3)C(45)—C(46)—C(47)—C(48)0.1 (5)
C(1)—O(1)—C(2)—C(3)179.8 (3)C(45)—C(50)—C(49)—C(48)0.2 (4)
C(1)—O(1)—C(2)—C(7)0.9 (3)C(46)—C(45)—C(50)—C(49)0.5 (4)
C(1)—N(1)—C(7)—C(2)0.6 (3)C(46)—C(47)—C(48)—C(49)0.3 (5)
C(1)—N(1)—C(7)—C(6)178.6 (3)C(47)—C(46)—C(45)—C(50)0.3 (4)
C(2)—C(3)—C(4)—C(5)0.1 (5)C(47)—C(48)—C(49)—C(50)0.2 (5)
Symmetry codes: (i) x+1, y1, z1; (ii) x, y, z; (iii) x+1, y1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x, y1, z; (vii) x, y1, z; (viii) x, y, z1; (ix) x, y1, z1; (x) x, y, z+1; (xi) x+1, y, z1; (xii) x+1, y, z.
 

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