(Benzoxazole-2-thiol­ato-S)(benzoxazole-2-thione-S)­bis­(tri­phenylphosphine)copper(I)

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.

Computing details

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)

Crystal data

[Cu(C7H4NOS)(C7H5NOS)(C18H15P)2]	Z = 2
Mr = 889.48	F(000) = 920
Triclinic, P1	Dx = 1.367 Mg m^−3
a = 12.499 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.173 (2) Å	Cell parameters from 25 reflections
c = 14.615 (3) Å	θ = 11.0–12.4°
α = 85.16 (2)°	µ = 0.72 mm^−1
β = 79.05 (2)°	T = 293 K
γ = 66.15 (2)°	Prismatic, colourless
V = 2160.6 (8) Å^3	0.35 × 0.30 × 0.10 mm

Data collection

Rigaku AFC7R diffractometer	Rint = 0.018
Radiation source: X-ray tube	θmax = 30.0°, θmin = 2.6°
Graphite monochromator	h = −17→17
ω–2θ scans	k = −18→18
13070 measured reflections	l = 0→20
12612 independent reflections	3 standard reflections every 150 reflections
7586 reflections with I > 3.00σ(I)	intensity decay: 0.04%

Refinement

Refinement on F	0 restraints
Least-squares matrix: full	0 constraints
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters not refined
wR(F^2) = 0.026	Weighting scheme based on measured s.u.'s w = 1/[σ^2(Fo) + 0.002|Fo|^2]
S = 1.99	(Δ/σ)max < 0.001
7586 reflections	Δρmax = 0.28 e Å^−3
532 parameters	Δρmin = −0.40 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu	0.21512 (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)	0.3181	−0.4312	−0.0418	0.059*
H(3)	0.1513	0.0635	0.0445	0.065*
H(4)	0.3035	0.0212	0.1453	0.075*
H(5)	0.4374	−0.1691	0.1729	0.080*
H(6)	0.4225	−0.3280	0.1048	0.073*
H(10)	0.2346	−0.4998	0.1405	0.089*
H(11)	0.1848	−0.6571	0.2108	0.099*
H(12)	0.2050	−0.8075	0.1160	0.095*
H(13)	0.2866	−0.8171	−0.0522	0.081*
H(16)	0.4271	−0.2892	−0.1980	0.061*
H(17)	0.5335	−0.2336	−0.0996	0.081*
H(18)	0.5100	−0.0407	−0.0979	0.088*
H(19)	0.3837	0.0986	−0.1955	0.088*
H(20)	0.2717	0.0464	−0.2922	0.070*
H(22)	0.0715	−0.0374	−0.1909	0.059*
H(23)	−0.1133	0.1251	−0.2014	0.065*
H(24)	−0.1558	0.2102	−0.3538	0.070*
H(25)	−0.0101	0.1359	−0.4941	0.080*
H(26)	0.1766	−0.0252	−0.4850	0.066*
H(28)	0.4666	−0.1027	−0.4090	0.070*
H(29)	0.5915	−0.1329	−0.5645	0.084*
H(30)	0.5580	−0.2326	−0.6841	0.080*
H(31)	0.3989	−0.3004	−0.6492	0.075*
H(32)	0.2744	−0.2725	−0.4939	0.062*
H(34)	−0.0121	−0.1589	−0.3060	0.051*
H(35)	−0.2152	−0.0280	−0.3197	0.063*
H(36)	−0.3497	−0.0914	−0.3774	0.072*
H(37)	−0.2816	−0.2875	−0.4206	0.069*
H(38)	−0.0794	−0.4193	−0.4064	0.054*
H(40)	0.0593	−0.4499	−0.1555	0.061*
H(41)	0.0295	−0.6132	−0.0799	0.079*
H(42)	0.0641	−0.7736	−0.1721	0.089*
H(43)	0.1265	−0.7714	−0.3411	0.086*
H(44)	0.1527	−0.6084	−0.4191	0.067*
H(46)	0.3608	−0.5298	−0.4195	0.062*
H(47)	0.4709	−0.5909	−0.5775	0.072*
H(48)	0.3683	−0.5313	−0.7127	0.068*
H(49)	0.1569	−0.4097	−0.6906	0.062*
H(50)	0.0448	−0.3468	−0.5333	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu	0.0465 (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)

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)	0.95	C(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)	1.08	C(35)—C(36)	1.377 (4)
C(4)—C(5)	1.388 (4)	C(35)—H(35)	1.08
C(4)—H(4)	1.08	C(36)—C(37)	1.388 (4)
C(5)—C(6)	1.384 (4)	C(36)—H(36)	1.08
C(5)—H(5)	1.08	C(37)—C(38)	1.382 (4)
C(6)—C(7)	1.391 (3)	C(37)—H(37)	1.08
C(6)—H(6)	1.08	C(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)	1.08	C(40)—H(40)	1.08
C(11)—C(12)	1.368 (5)	C(41)—C(42)	1.370 (4)
C(11)—H(11)	1.08	C(41)—H(41)	1.08
C(12)—C(13)	1.372 (4)	C(42)—C(43)	1.368 (4)
C(12)—H(12)	1.08	C(42)—H(42)	1.08
C(13)—C(14)	1.368 (4)	C(43)—C(44)	1.384 (4)
C(13)—H(13)	1.08	C(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)	1.08	C(46)—C(47)	1.390 (4)
C(17)—C(18)	1.365 (4)	C(46)—H(46)	1.08
C(17)—H(17)	1.08	C(47)—C(48)	1.380 (4)
C(18)—C(19)	1.367 (4)	C(47)—H(47)	1.08
C(18)—H(18)	1.08	C(48)—C(49)	1.373 (4)
C(19)—C(20)	1.393 (4)	C(48)—H(48)	1.08
C(19)—H(19)	1.08	C(49)—C(50)	1.394 (3)
C(20)—H(20)	1.08	C(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)^i	3.0446	C(27)···H(47)^i	2.8623
O(1)···O(1)^ii	3.424 (4)	C(32)···H(47)^i	2.8863
O(2)···H(5)^iii	2.8644	C(33)···H(11)^vi	2.7818
O(2)···H(6)^iii	2.9435	C(33)···H(25)^viii	3.0436
O(2)···H(30)^i	2.9588	C(34)···H(25)^viii	2.6954
O(2)···C(5)^iii	3.527 (4)	C(35)···H(4)^ii	3.0372
O(2)···C(6)^iii	3.544 (4)	C(35)···H(26)^viii	3.0380
C(2)···H(23)^ii	2.7185	C(35)···H(25)^viii	3.0451
C(3)···H(23)^ii	2.7722	C(37)···H(11)^vi	2.8790
C(3)···H(12)^iv	2.9775	C(38)···H(11)^vi	2.5943
C(3)···C(23)^ii	3.568 (4)	C(47)···H(37)^ix	3.0237
C(4)···H(12)^iv	2.8756	C(48)···H(37)^ix	3.0179
C(4)···H(23)^ii	2.9204	C(49)···H(24)^viii	2.7907
C(4)···H(18)^v	3.0388	C(49)···H(38)^ix	2.8492
C(7)···H(23)^ii	2.8884	C(50)···H(24)^viii	2.8855
C(8)···H(6)^iii	2.8245	C(50)···H(38)^ix	2.9401
C(10)···H(17)^iii	2.9416	H(3)···H(12)^iv	2.4328
C(10)···C(41)^vi	3.532 (5)	H(4)···H(12)^iv	2.1403
C(11)···H(17)^iii	2.8171	H(4)···H(18)^v	2.4118
C(11)···C(40)^vi	3.412 (4)	H(4)···H(35)^ii	2.5713
C(11)···C(17)^iii	3.586 (5)	H(5)···H(30)^x	2.6875
C(12)···H(17)^iii	2.8922	H(10)···H(49)^x	2.6632
C(12)···H(4)^vii	2.9860	H(13)···H(19)^vii	2.3299
C(13)···H(17)^iii	3.0589	H(19)···H(30)^xi	2.6025
C(19)···H(13)^iv	2.9075	H(20)···H(43)^iv	2.5000
C(24)···C(50)^viii	3.509 (4)	H(25)···H(50)^viii	2.6861
C(24)···C(49)^viii	3.580 (4)	H(28)···H(36)^xii	2.4887
C(25)···C(26)^viii	3.523 (4)	H(37)···H(44)^ix	2.6996
C(25)···C(25)^viii	3.556 (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)	125.4	C(30)—C(29)—H(29)	119.9
C(9)—N(2)—H(2)	125.4	C(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)	122.4	C(31)—C(32)—H(32)	119.5
C(4)—C(3)—H(3)	122.4	P(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)	118.9	C(34)—C(33)—C(38)	118.8 (2)
C(5)—C(4)—H(4)	118.9	C(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)	119.2	C(35)—C(34)—H(34)	119.7
C(6)—C(5)—H(5)	119.3	C(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)	121.6	C(36)—C(35)—H(35)	119.9
C(7)—C(6)—H(6)	121.6	C(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)	122.0	C(40)—C(39)—C(44)	118.4 (3)
C(11)—C(10)—H(10)	122.0	C(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)	119.2	C(41)—C(40)—H(40)	119.9
C(12)—C(11)—H(11)	119.2	C(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)	118.8	C(42)—C(41)—H(41)	119.6
C(13)—C(12)—H(12)	118.8	C(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)	122.3	C(43)—C(42)—H(42)	120.2
C(14)—C(13)—H(13)	122.3	C(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)	119.8	C(46)—C(45)—C(50)	119.0 (2)
C(17)—C(16)—H(16)	119.8	C(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)	119.9	C(47)—C(46)—H(46)	119.8
C(18)—C(17)—H(17)	119.9	C(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)	119.7	C(48)—C(47)—H(47)	119.9
C(19)—C(18)—H(18)	119.7	C(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)	119.9	C(49)—C(48)—H(48)	120.1
C(20)—C(19)—H(19)	119.9	C(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)	120.1	C(50)—C(49)—H(49)	119.6
C(19)—C(20)—H(20)	120.1	C(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, −y−1, −z−1; (ii) −x, −y, −z; (iii) −x+1, −y−1, −z; (iv) x, y+1, z; (v) −x+1, −y, −z; (vi) −x, −y−1, −z; (vii) x, y−1, z; (viii) −x, −y, −z−1; (ix) −x, −y−1, −z−1; (x) x, y, z+1; (xi) −x+1, −y, −z−1; (xii) x+1, y, z.