Di-μ-iodo-tris­(tri-p-tolyl­phosphine)-1κP,2κ²P-dicopper(I)

In the title compound, [Cu₂I₂(C₂₁H₂₁P)₃], one Cu^I atom is coordinated by one tri-p-tolyl­phosphine and two iodide ligands in a distorted trigonal–planar geometry, whereas the other Cu^I atom is coordinated by two phosphine and two iodide ligands in a distorted tetra­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.007 Å
• R factor = 0.045
• wR factor = 0.101
• Data-to-parameter ratio = 20.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  I1     -   Cu1     ..      16.54 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  I1     -   Cu2     ..      21.38 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  I2     -   Cu2     ..      11.40 su

Alert level C
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)        3000 Deg.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.80 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  I2     -   Cu1     ..       5.22 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         I2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C22
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C65
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C61
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C64
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C84

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART-NT (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus and XPREP (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Di-µ-iodo-tris(tri-p-tolylphosphine)-1κP;2κ²P-dicopper(I)

Crystal data

[Cu2I2(C21H21P)3]	Z = 2
Mr = 1293.92	F(000) = 1300
Triclinic, P1	Dx = 1.447 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.033 (2) Å	Cell parameters from 981 reflections
b = 13.757 (3) Å	θ = 3.1–23.0°
c = 20.732 (4) Å	µ = 1.87 mm^−1
α = 94.81 (3)°	T = 293 K
β = 90.64 (3)°	Cuboid, colorless
γ = 108.54 (3)°	0.28 × 0.26 × 0.22 mm
V = 2970.5 (12) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	13380 independent reflections
Radiation source: fine-focus sealed tube	7750 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
Detector resolution: 512 pixels mm^-1	θmax = 27.5°, θmin = 1.6°
ω and φ scans	h = −14→14
Absorption correction: multi-scan (SADABS; Bruker, 2004)	k = −9→17
Tmin = 0.604, Tmax = 0.663	l = −26→26
19806 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.045	w = 1/[σ^2(Fo^2) + (0.038P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.101	(Δ/σ)max = 0.002
S = 0.99	Δρmax = 0.74 e Å^−3
13380 reflections	Δρmin = −0.77 e Å^−3
640 parameters

Special details

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.

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

	x	y	z	Uiso*/Ueq
Cu1	0.45157 (5)	0.86911 (4)	0.75558 (3)	0.05263 (15)
Cu2	0.23126 (5)	0.68698 (4)	0.75595 (2)	0.04405 (13)
I1	0.48367 (3)	0.69244 (2)	0.756840 (14)	0.04912 (9)
I2	0.22916 (3)	0.88516 (2)	0.756311 (18)	0.06693 (11)
P1	0.63420 (11)	0.99998 (9)	0.76178 (6)	0.0493 (3)
P2	0.17626 (10)	0.63446 (8)	0.85569 (5)	0.0392 (2)
P3	0.14825 (11)	0.61160 (9)	0.65629 (5)	0.0440 (3)
C11	0.6302 (5)	1.1281 (3)	0.7492 (2)	0.0522 (11)
C12	0.7397 (5)	1.2110 (4)	0.7401 (2)	0.0686 (14)
H12	0.8181	1.2001	0.7344	0.082*
C13	0.7312 (6)	1.3090 (4)	0.7395 (3)	0.0852 (18)
H13	0.8047	1.3632	0.733	0.102*
C14	0.6177 (7)	1.3292 (4)	0.7481 (3)	0.0803 (17)
C15	0.5097 (6)	1.2466 (4)	0.7532 (3)	0.0787 (16)
H15	0.4308	1.2574	0.7564	0.094*
C16	0.5152 (5)	1.1473 (4)	0.7536 (2)	0.0622 (13)
H16	0.4402	1.0929	0.7568	0.075*
C17	0.6114 (8)	1.4377 (4)	0.7523 (3)	0.139 (3)
H17A	0.6853	1.4817	0.7333	0.209*
H17B	0.6095	1.4621	0.797	0.209*
H17C	0.5355	1.4382	0.7295	0.209*
C21	0.7516 (4)	0.9777 (3)	0.7067 (2)	0.0532 (11)
C22	0.8779 (5)	0.9982 (5)	0.7224 (3)	0.0889 (18)
H22	0.9089	1.0264	0.7641	0.107*
C23	0.9616 (6)	0.9779 (5)	0.6775 (3)	0.0940 (19)
H23	1.0478	0.9938	0.6893	0.113*
C24	0.9191 (6)	0.9353 (4)	0.6166 (3)	0.0730 (15)
C25	0.7932 (7)	0.9145 (5)	0.6016 (3)	0.0915 (18)
H25	0.7619	0.886	0.56	0.11*
C26	0.7105 (5)	0.9340 (4)	0.6457 (2)	0.0724 (15)
H26	0.6243	0.917	0.6336	0.087*
C27	1.0105 (6)	0.9083 (5)	0.5692 (3)	0.106 (2)
H27A	0.9662	0.8455	0.5433	0.16*
H27B	1.0811	0.8996	0.5928	0.16*
H27C	1.0418	0.9629	0.5416	0.16*
C31	0.7117 (4)	1.0193 (3)	0.8420 (2)	0.0480 (11)
C32	0.7339 (4)	1.1091 (3)	0.8822 (2)	0.0527 (11)
H32	0.7118	1.1634	0.8675	0.063*
C33	0.7883 (4)	1.1197 (4)	0.9437 (2)	0.0541 (12)
H33	0.8024	1.1813	0.9694	0.065*
C34	0.8222 (4)	1.0415 (4)	0.9680 (2)	0.0556 (12)
C35	0.7977 (4)	0.9508 (4)	0.9287 (2)	0.0627 (13)
H35	0.8182	0.8961	0.9441	0.075*
C36	0.7434 (4)	0.9396 (3)	0.8670 (2)	0.0577 (12)
H36	0.7278	0.8774	0.8417	0.069*
C37	0.8807 (5)	1.0562 (4)	1.0358 (2)	0.0736 (15)
H37A	0.8162	1.055	1.0667	0.11*
H37B	0.9478	1.1212	1.0418	0.11*
H37C	0.9154	1.0017	1.0419	0.11*
C41	0.2175 (4)	0.6849 (3)	0.58814 (19)	0.0491 (11)
C42	0.3477 (5)	0.7236 (4)	0.5861 (2)	0.0820 (17)
H42	0.3985	0.7121	0.6188	0.098*
C43	0.4048 (6)	0.7793 (5)	0.5360 (3)	0.0927 (19)
H43	0.4936	0.8029	0.535	0.111*
C44	0.3337 (6)	0.8008 (4)	0.4877 (2)	0.0754 (16)
C45	0.2042 (6)	0.7612 (4)	0.4896 (2)	0.0742 (16)
H45	0.1535	0.7733	0.4571	0.089*
C46	0.1465 (5)	0.7037 (4)	0.5386 (2)	0.0615 (13)
H46	0.0577	0.6769	0.5382	0.074*
C47	0.3988 (7)	0.8630 (5)	0.4327 (3)	0.125 (3)
H47A	0.3509	0.9066	0.4209	0.188*
H47B	0.4024	0.8169	0.396	0.188*
H47C	0.4841	0.9047	0.4468	0.188*
C51	−0.0230 (4)	0.5849 (3)	0.64064 (19)	0.0473 (11)
C52	−0.0767 (4)	0.6613 (4)	0.6580 (2)	0.0554 (12)
H52	−0.0262	0.7227	0.6802	0.067*
C53	−0.2033 (5)	0.6483 (4)	0.6431 (2)	0.0625 (13)
H53	−0.2368	0.7009	0.6552	0.075*
C54	−0.2815 (5)	0.5572 (4)	0.6102 (2)	0.0649 (14)
C55	−0.2290 (5)	0.4815 (4)	0.5941 (2)	0.0703 (14)
H55	−0.28	0.4198	0.5724	0.084*
C56	−0.1022 (5)	0.4936 (4)	0.6091 (2)	0.0602 (13)
H56	−0.0699	0.44	0.598	0.072*
C57	−0.4194 (5)	0.5433 (5)	0.5924 (3)	0.101 (2)
H57A	−0.4667	0.4712	0.5862	0.151*
H57B	−0.4238	0.5746	0.5531	0.151*
H57C	−0.4553	0.5754	0.6267	0.151*
C61	0.1727 (4)	0.4886 (3)	0.6365 (2)	0.0480 (11)
C62	0.1948 (5)	0.4526 (4)	0.5746 (2)	0.0653 (14)
H62	0.1952	0.4922	0.5403	0.078*
C63	0.2161 (5)	0.3592 (4)	0.5629 (2)	0.0753 (16)
H63	0.2293	0.3368	0.5207	0.09*
C64	0.2181 (6)	0.2996 (4)	0.6109 (3)	0.0786 (16)
C65	0.1934 (7)	0.3327 (5)	0.6721 (3)	0.109 (2)
H65	0.1895	0.2911	0.7057	0.131*
C66	0.1742 (6)	0.4266 (4)	0.6847 (2)	0.0849 (18)
H66	0.1618	0.4485	0.727	0.102*
C67	0.2444 (8)	0.1970 (5)	0.5992 (3)	0.135 (3)
H67A	0.2947	0.1981	0.5616	0.202*
H67B	0.1648	0.142	0.5924	0.202*
H67C	0.2903	0.1866	0.6362	0.202*
C71	0.0237 (4)	0.6430 (3)	0.88445 (19)	0.0409 (10)
C72	−0.0590 (4)	0.6632 (4)	0.8410 (2)	0.0564 (12)
H72	−0.0344	0.6754	0.7988	0.068*
C73	−0.1785 (4)	0.6653 (4)	0.8598 (2)	0.0632 (13)
H73	−0.233	0.679	0.8298	0.076*
C74	−0.2182 (4)	0.6478 (3)	0.9212 (2)	0.0554 (12)
C75	−0.1341 (5)	0.6300 (4)	0.9649 (2)	0.0592 (12)
H75	−0.1582	0.6191	1.0072	0.071*
C76	−0.0151 (4)	0.6281 (3)	0.9469 (2)	0.0521 (11)
H76	0.0401	0.6166	0.9774	0.063*
C77	−0.3496 (5)	0.6467 (4)	0.9414 (3)	0.0903 (18)
H77A	−0.4029	0.577	0.9442	0.135*
H77B	−0.3867	0.6775	0.9099	0.135*
H77C	−0.3428	0.6851	0.9829	0.135*
C81	0.1598 (4)	0.4992 (3)	0.86011 (18)	0.0409 (10)
C82	0.0428 (4)	0.4230 (3)	0.8570 (2)	0.0559 (12)
H82	−0.0317	0.4408	0.8562	0.067*
C83	0.0343 (5)	0.3203 (4)	0.8549 (2)	0.0639 (13)
H83	−0.0461	0.2707	0.8535	0.077*
C84	0.1412 (5)	0.2893 (4)	0.8549 (2)	0.0593 (12)
C85	0.2586 (5)	0.3660 (4)	0.8576 (2)	0.0572 (12)
H85	0.3328	0.3478	0.8582	0.069*
C86	0.2689 (4)	0.4680 (3)	0.85942 (19)	0.0483 (11)
H86	0.3495	0.5173	0.8602	0.058*
C87	0.1291 (6)	0.1769 (4)	0.8527 (3)	0.103 (2)
H87A	0.0406	0.136	0.8464	0.155*
H87B	0.1624	0.1633	0.8927	0.155*
H87C	0.1766	0.1596	0.8175	0.155*
C91	0.2913 (4)	0.6987 (3)	0.92230 (18)	0.0412 (10)
C92	0.3048 (4)	0.6523 (3)	0.9777 (2)	0.0510 (11)
H92	0.2542	0.5849	0.982	0.061*
C93	0.3931 (5)	0.7059 (4)	1.0268 (2)	0.0600 (13)
H93	0.3989	0.6741	1.0641	0.072*
C94	0.4719 (4)	0.8040 (4)	1.0219 (2)	0.0582 (13)
C95	0.4590 (4)	0.8497 (4)	0.9667 (2)	0.0559 (12)
H95	0.5111	0.9166	0.9624	0.067*
C96	0.3702 (4)	0.7982 (3)	0.91748 (19)	0.0457 (10)
H96	0.3637	0.831	0.8808	0.055*
C97	0.5682 (5)	0.8621 (5)	1.0747 (2)	0.0872 (18)
H97A	0.6519	0.8839	1.0574	0.131*
H97B	0.5672	0.8183	1.1085	0.131*
H97C	0.5469	0.9213	1.0921	0.131*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0497 (3)	0.0496 (3)	0.0563 (3)	0.0133 (3)	−0.0043 (3)	0.0036 (3)
Cu2	0.0459 (3)	0.0474 (3)	0.0362 (3)	0.0114 (2)	0.0001 (2)	0.0033 (2)
I1	0.04416 (17)	0.05068 (18)	0.05504 (19)	0.01866 (13)	0.00237 (13)	0.00514 (14)
I2	0.0511 (2)	0.0476 (2)	0.1032 (3)	0.01723 (15)	−0.01029 (18)	0.00919 (17)
P1	0.0488 (7)	0.0456 (7)	0.0521 (7)	0.0142 (5)	−0.0043 (6)	0.0018 (5)
P2	0.0375 (6)	0.0441 (6)	0.0356 (6)	0.0129 (5)	0.0009 (5)	0.0026 (5)
P3	0.0451 (7)	0.0496 (7)	0.0352 (6)	0.0129 (5)	−0.0017 (5)	0.0015 (5)
C11	0.062 (3)	0.045 (3)	0.048 (3)	0.015 (2)	−0.005 (2)	0.004 (2)
C12	0.068 (4)	0.062 (4)	0.069 (3)	0.008 (3)	−0.001 (3)	0.018 (3)
C13	0.107 (5)	0.051 (4)	0.081 (4)	−0.002 (3)	−0.003 (4)	0.024 (3)
C14	0.124 (6)	0.055 (4)	0.065 (4)	0.029 (4)	0.014 (4)	0.019 (3)
C15	0.102 (5)	0.060 (4)	0.085 (4)	0.038 (3)	0.018 (3)	0.016 (3)
C16	0.069 (4)	0.055 (3)	0.065 (3)	0.023 (3)	0.005 (3)	0.006 (2)
C17	0.232 (10)	0.050 (4)	0.139 (6)	0.046 (5)	0.040 (6)	0.022 (4)
C21	0.059 (3)	0.049 (3)	0.050 (3)	0.018 (2)	−0.003 (2)	0.001 (2)
C22	0.061 (4)	0.141 (6)	0.065 (4)	0.038 (4)	−0.004 (3)	−0.009 (3)
C23	0.067 (4)	0.145 (6)	0.085 (4)	0.055 (4)	0.007 (3)	0.010 (4)
C24	0.092 (5)	0.069 (4)	0.070 (4)	0.041 (3)	0.023 (3)	0.014 (3)
C25	0.101 (5)	0.109 (5)	0.059 (4)	0.030 (4)	−0.002 (4)	−0.012 (3)
C26	0.067 (4)	0.089 (4)	0.057 (3)	0.024 (3)	−0.006 (3)	−0.010 (3)
C27	0.129 (6)	0.092 (5)	0.118 (5)	0.059 (4)	0.054 (4)	0.018 (4)
C31	0.041 (3)	0.048 (3)	0.053 (3)	0.012 (2)	0.003 (2)	0.002 (2)
C32	0.054 (3)	0.053 (3)	0.053 (3)	0.021 (2)	0.003 (2)	0.004 (2)
C33	0.050 (3)	0.056 (3)	0.052 (3)	0.014 (2)	0.004 (2)	−0.005 (2)
C34	0.037 (3)	0.069 (3)	0.058 (3)	0.012 (2)	0.004 (2)	0.007 (3)
C35	0.062 (3)	0.058 (3)	0.069 (3)	0.021 (3)	−0.009 (3)	0.009 (3)
C36	0.060 (3)	0.050 (3)	0.063 (3)	0.020 (2)	−0.008 (2)	−0.004 (2)
C37	0.069 (4)	0.089 (4)	0.059 (3)	0.020 (3)	−0.012 (3)	0.010 (3)
C41	0.055 (3)	0.056 (3)	0.034 (2)	0.016 (2)	−0.001 (2)	0.000 (2)
C42	0.068 (4)	0.117 (5)	0.047 (3)	0.005 (3)	−0.005 (3)	0.025 (3)
C43	0.072 (4)	0.118 (5)	0.058 (4)	−0.014 (3)	−0.001 (3)	0.022 (3)
C44	0.105 (5)	0.061 (4)	0.052 (3)	0.014 (3)	0.010 (3)	0.009 (3)
C45	0.104 (5)	0.089 (4)	0.047 (3)	0.051 (4)	0.007 (3)	0.020 (3)
C46	0.069 (3)	0.075 (3)	0.050 (3)	0.033 (3)	0.003 (3)	0.012 (3)
C47	0.165 (7)	0.130 (6)	0.068 (4)	0.021 (5)	0.027 (4)	0.033 (4)
C51	0.051 (3)	0.054 (3)	0.036 (2)	0.016 (2)	−0.002 (2)	0.004 (2)
C52	0.057 (3)	0.062 (3)	0.047 (3)	0.019 (2)	−0.004 (2)	0.002 (2)
C53	0.060 (3)	0.075 (4)	0.058 (3)	0.029 (3)	0.003 (3)	0.007 (3)
C54	0.046 (3)	0.100 (4)	0.046 (3)	0.021 (3)	−0.002 (2)	0.003 (3)
C55	0.059 (3)	0.077 (4)	0.060 (3)	0.009 (3)	−0.009 (3)	−0.018 (3)
C56	0.057 (3)	0.064 (3)	0.055 (3)	0.018 (3)	−0.004 (2)	−0.012 (2)
C57	0.062 (4)	0.153 (6)	0.082 (4)	0.033 (4)	−0.017 (3)	−0.010 (4)
C61	0.049 (3)	0.056 (3)	0.037 (2)	0.015 (2)	−0.004 (2)	−0.001 (2)
C62	0.085 (4)	0.066 (3)	0.047 (3)	0.027 (3)	0.010 (3)	0.003 (2)
C63	0.105 (5)	0.074 (4)	0.049 (3)	0.034 (3)	0.008 (3)	−0.010 (3)
C64	0.112 (5)	0.065 (4)	0.066 (4)	0.044 (3)	−0.004 (3)	−0.014 (3)
C65	0.216 (8)	0.075 (4)	0.057 (4)	0.072 (5)	0.001 (4)	0.012 (3)
C66	0.165 (6)	0.063 (4)	0.041 (3)	0.057 (4)	0.010 (3)	−0.001 (3)
C67	0.227 (9)	0.097 (5)	0.105 (5)	0.093 (6)	−0.009 (5)	−0.018 (4)
C71	0.039 (2)	0.044 (2)	0.040 (2)	0.0148 (19)	0.0024 (19)	0.0029 (19)
C72	0.052 (3)	0.081 (4)	0.043 (3)	0.029 (3)	0.006 (2)	0.014 (2)
C73	0.046 (3)	0.085 (4)	0.067 (3)	0.030 (3)	0.000 (2)	0.014 (3)
C74	0.041 (3)	0.064 (3)	0.062 (3)	0.019 (2)	0.011 (2)	0.000 (2)
C75	0.060 (3)	0.073 (3)	0.044 (3)	0.021 (3)	0.013 (2)	0.004 (2)
C76	0.047 (3)	0.069 (3)	0.043 (3)	0.023 (2)	−0.003 (2)	0.005 (2)
C77	0.060 (4)	0.116 (5)	0.105 (5)	0.042 (3)	0.025 (3)	0.012 (4)
C81	0.043 (3)	0.042 (2)	0.037 (2)	0.012 (2)	0.0055 (19)	0.0069 (18)
C82	0.041 (3)	0.056 (3)	0.069 (3)	0.012 (2)	−0.004 (2)	0.009 (2)
C83	0.060 (3)	0.047 (3)	0.077 (4)	0.005 (2)	−0.011 (3)	0.010 (2)
C84	0.070 (4)	0.048 (3)	0.058 (3)	0.016 (3)	−0.009 (3)	0.009 (2)
C85	0.061 (3)	0.059 (3)	0.060 (3)	0.030 (3)	0.003 (2)	0.008 (2)
C86	0.044 (3)	0.045 (3)	0.054 (3)	0.011 (2)	0.007 (2)	0.009 (2)
C87	0.096 (5)	0.053 (4)	0.160 (6)	0.022 (3)	−0.022 (4)	0.018 (4)
C91	0.041 (2)	0.049 (3)	0.035 (2)	0.018 (2)	−0.0006 (18)	−0.0006 (19)
C92	0.054 (3)	0.055 (3)	0.047 (3)	0.023 (2)	0.000 (2)	0.004 (2)
C93	0.059 (3)	0.088 (4)	0.042 (3)	0.037 (3)	0.001 (2)	0.007 (3)
C94	0.038 (3)	0.088 (4)	0.045 (3)	0.020 (3)	−0.004 (2)	−0.010 (3)
C95	0.045 (3)	0.063 (3)	0.053 (3)	0.012 (2)	−0.002 (2)	−0.008 (2)
C96	0.051 (3)	0.053 (3)	0.031 (2)	0.014 (2)	0.003 (2)	0.000 (2)
C97	0.058 (4)	0.135 (5)	0.059 (3)	0.023 (3)	−0.020 (3)	−0.012 (3)

Geometric parameters (Å, º)

Cu1—P1	2.2287 (16)	C47—H47C	0.96
Cu1—I2	2.5329 (8)	C51—C56	1.386 (6)
Cu1—I1	2.5673 (8)	C51—C52	1.387 (6)
Cu1—Cu2	2.8839 (14)	C52—C53	1.378 (6)
Cu2—P2	2.2729 (13)	C52—H52	0.93
Cu2—P3	2.2754 (14)	C53—C54	1.392 (6)
Cu2—I2	2.7332 (8)	C53—H53	0.93
Cu2—I1	2.7618 (8)	C54—C55	1.364 (6)
P1—C21	1.816 (5)	C54—C57	1.509 (6)
P1—C11	1.818 (4)	C55—C56	1.384 (6)
P1—C31	1.821 (4)	C55—H55	0.93
P2—C81	1.821 (4)	C56—H56	0.93
P2—C71	1.827 (4)	C57—H57A	0.96
P2—C91	1.828 (4)	C57—H57B	0.96
P3—C61	1.812 (4)	C57—H57C	0.96
P3—C51	1.826 (4)	C61—C66	1.370 (6)
P3—C41	1.836 (4)	C61—C62	1.389 (5)
C11—C16	1.378 (6)	C62—C63	1.381 (6)
C11—C12	1.401 (6)	C62—H62	0.93
C12—C13	1.382 (7)	C63—C64	1.347 (7)
C12—H12	0.93	C63—H63	0.93
C13—C14	1.378 (8)	C64—C65	1.372 (7)
C13—H13	0.93	C64—C67	1.529 (7)
C14—C15	1.373 (8)	C65—C66	1.379 (6)
C14—C17	1.511 (7)	C65—H65	0.93
C15—C16	1.387 (6)	C66—H66	0.93
C15—H15	0.93	C67—H67A	0.96
C16—H16	0.93	C67—H67B	0.96
C17—H17A	0.96	C67—H67C	0.96
C17—H17B	0.96	C71—C76	1.380 (5)
C17—H17C	0.96	C71—C72	1.381 (5)
C21—C22	1.361 (6)	C72—C73	1.389 (6)
C21—C26	1.363 (6)	C72—H72	0.93
C22—C23	1.393 (7)	C73—C74	1.368 (6)
C22—H22	0.93	C73—H73	0.93
C23—C24	1.358 (7)	C74—C75	1.381 (6)
C23—H23	0.93	C74—C77	1.509 (6)
C24—C25	1.354 (7)	C75—C76	1.376 (6)
C24—C27	1.523 (7)	C75—H75	0.93
C25—C26	1.369 (7)	C76—H76	0.93
C25—H25	0.93	C77—H77A	0.96
C26—H26	0.93	C77—H77B	0.96
C27—H27A	0.96	C77—H77C	0.96
C27—H27B	0.96	C81—C82	1.378 (6)
C27—H27C	0.96	C81—C86	1.400 (5)
C31—C32	1.383 (5)	C82—C83	1.382 (6)
C31—C36	1.388 (6)	C82—H82	0.93
C32—C33	1.379 (6)	C83—C84	1.376 (6)
C32—H32	0.93	C83—H83	0.93
C33—C34	1.375 (6)	C84—C85	1.384 (6)
C33—H33	0.93	C84—C87	1.506 (6)
C34—C35	1.380 (6)	C85—C86	1.368 (5)
C34—C37	1.510 (6)	C85—H85	0.93
C35—C36	1.383 (6)	C86—H86	0.93
C35—H35	0.93	C87—H87A	0.96
C36—H36	0.93	C87—H87B	0.96
C37—H37A	0.96	C87—H87C	0.96
C37—H37B	0.96	C91—C96	1.382 (6)
C37—H37C	0.96	C91—C92	1.388 (5)
C41—C42	1.367 (6)	C92—C93	1.387 (6)
C41—C46	1.374 (6)	C92—H92	0.93
C42—C43	1.379 (7)	C93—C94	1.366 (7)
C42—H42	0.93	C93—H93	0.93
C43—C44	1.373 (7)	C94—C95	1.378 (6)
C43—H43	0.93	C94—C97	1.501 (6)
C44—C45	1.360 (7)	C95—C96	1.385 (5)
C44—C47	1.530 (7)	C95—H95	0.93
C45—C46	1.376 (7)	C96—H96	0.93
C45—H45	0.93	C97—H97A	0.96
C46—H46	0.93	C97—H97B	0.96
C47—H47A	0.96	C97—H97C	0.96
C47—H47B	0.96
P1—Cu1—I2	125.57 (4)	C44—C47—H47A	109.5
P1—Cu1—I1	113.52 (4)	C44—C47—H47B	109.5
I2—Cu1—I1	120.74 (4)	H47A—C47—H47B	109.5
P1—Cu1—Cu2	173.21 (4)	C44—C47—H47C	109.5
I2—Cu1—Cu2	60.19 (3)	H47A—C47—H47C	109.5
I1—Cu1—Cu2	60.55 (2)	H47B—C47—H47C	109.5
P2—Cu2—P3	129.88 (5)	C56—C51—C52	117.5 (4)
P2—Cu2—I2	107.73 (4)	C56—C51—P3	123.5 (3)
P3—Cu2—I2	104.55 (4)	C52—C51—P3	118.9 (3)
P2—Cu2—I1	100.35 (4)	C53—C52—C51	121.4 (4)
P3—Cu2—I1	105.20 (4)	C53—C52—H52	119.3
I2—Cu2—I1	107.56 (4)	C51—C52—H52	119.3
P2—Cu2—Cu1	114.82 (5)	C52—C53—C54	120.7 (4)
P3—Cu2—Cu1	115.14 (5)	C52—C53—H53	119.7
I2—Cu2—Cu1	53.52 (2)	C54—C53—H53	119.7
I1—Cu2—Cu1	54.04 (2)	C55—C54—C53	117.8 (5)
Cu1—I1—Cu2	65.41 (3)	C55—C54—C57	121.3 (5)
Cu1—I2—Cu2	66.28 (3)	C53—C54—C57	120.9 (5)
C21—P1—C11	105.2 (2)	C54—C55—C56	122.0 (5)
C21—P1—C31	104.8 (2)	C54—C55—H55	119
C11—P1—C31	102.5 (2)	C56—C55—H55	119
C21—P1—Cu1	112.77 (16)	C55—C56—C51	120.6 (4)
C11—P1—Cu1	119.14 (16)	C55—C56—H56	119.7
C31—P1—Cu1	111.11 (15)	C51—C56—H56	119.7
C81—P2—C71	103.08 (18)	C54—C57—H57A	109.5
C81—P2—C91	102.74 (18)	C54—C57—H57B	109.5
C71—P2—C91	104.27 (18)	H57A—C57—H57B	109.5
C81—P2—Cu2	112.39 (13)	C54—C57—H57C	109.5
C71—P2—Cu2	116.67 (14)	H57A—C57—H57C	109.5
C91—P2—Cu2	115.98 (14)	H57B—C57—H57C	109.5
C61—P3—C51	104.1 (2)	C66—C61—C62	116.2 (4)
C61—P3—C41	103.11 (19)	C66—C61—P3	119.7 (3)
C51—P3—C41	102.1 (2)	C62—C61—P3	124.1 (4)
C61—P3—Cu2	113.22 (14)	C63—C62—C61	121.3 (5)
C51—P3—Cu2	117.41 (14)	C63—C62—H62	119.4
C41—P3—Cu2	115.12 (15)	C61—C62—H62	119.4
C16—C11—C12	117.8 (4)	C64—C63—C62	121.7 (5)
C16—C11—P1	118.7 (4)	C64—C63—H63	119.2
C12—C11—P1	123.4 (4)	C62—C63—H63	119.2
C13—C12—C11	119.9 (5)	C63—C64—C65	117.8 (5)
C13—C12—H12	120.1	C63—C64—C67	122.4 (5)
C11—C12—H12	120.1	C65—C64—C67	119.8 (5)
C14—C13—C12	122.2 (5)	C64—C65—C66	121.0 (5)
C14—C13—H13	118.9	C64—C65—H65	119.5
C12—C13—H13	118.9	C66—C65—H65	119.5
C15—C14—C13	117.3 (5)	C61—C66—C65	121.8 (5)
C15—C14—C17	121.0 (6)	C61—C66—H66	119.1
C13—C14—C17	121.7 (6)	C65—C66—H66	119.1
C14—C15—C16	121.6 (5)	C64—C67—H67A	109.5
C14—C15—H15	119.2	C64—C67—H67B	109.5
C16—C15—H15	119.2	H67A—C67—H67B	109.5
C11—C16—C15	121.0 (5)	C64—C67—H67C	109.5
C11—C16—H16	119.5	H67A—C67—H67C	109.5
C15—C16—H16	119.5	H67B—C67—H67C	109.5
C14—C17—H17A	109.5	C76—C71—C72	117.9 (4)
C14—C17—H17B	109.5	C76—C71—P2	123.7 (3)
H17A—C17—H17B	109.5	C72—C71—P2	118.3 (3)
C14—C17—H17C	109.5	C71—C72—C73	120.4 (4)
H17A—C17—H17C	109.5	C71—C72—H72	119.8
H17B—C17—H17C	109.5	C73—C72—H72	119.8
C22—C21—C26	116.9 (5)	C74—C73—C72	121.6 (4)
C22—C21—P1	124.9 (4)	C74—C73—H73	119.2
C26—C21—P1	118.1 (4)	C72—C73—H73	119.2
C21—C22—C23	121.4 (5)	C73—C74—C75	117.8 (4)
C21—C22—H22	119.3	C73—C74—C77	121.9 (5)
C23—C22—H22	119.3	C75—C74—C77	120.4 (4)
C24—C23—C22	120.8 (5)	C76—C75—C74	121.1 (4)
C24—C23—H23	119.6	C76—C75—H75	119.4
C22—C23—H23	119.6	C74—C75—H75	119.4
C25—C24—C23	117.4 (5)	C75—C76—C71	121.1 (4)
C25—C24—C27	122.4 (6)	C75—C76—H76	119.4
C23—C24—C27	120.2 (6)	C71—C76—H76	119.4
C24—C25—C26	122.0 (5)	C74—C77—H77A	109.5
C24—C25—H25	119	C74—C77—H77B	109.5
C26—C25—H25	119	H77A—C77—H77B	109.5
C21—C26—C25	121.5 (5)	C74—C77—H77C	109.5
C21—C26—H26	119.3	H77A—C77—H77C	109.5
C25—C26—H26	119.3	H77B—C77—H77C	109.5
C24—C27—H27A	109.5	C82—C81—C86	117.1 (4)
C24—C27—H27B	109.5	C82—C81—P2	122.7 (3)
H27A—C27—H27B	109.5	C86—C81—P2	119.8 (3)
C24—C27—H27C	109.5	C81—C82—C83	121.0 (4)
H27A—C27—H27C	109.5	C81—C82—H82	119.5
H27B—C27—H27C	109.5	C83—C82—H82	119.5
C32—C31—C36	116.9 (4)	C84—C83—C82	122.0 (4)
C32—C31—P1	122.8 (3)	C84—C83—H83	119
C36—C31—P1	120.1 (3)	C82—C83—H83	119
C33—C32—C31	121.4 (4)	C83—C84—C85	116.8 (4)
C33—C32—H32	119.3	C83—C84—C87	120.9 (5)
C31—C32—H32	119.3	C85—C84—C87	122.3 (5)
C34—C33—C32	121.7 (4)	C86—C85—C84	122.0 (4)
C34—C33—H33	119.1	C86—C85—H85	119
C32—C33—H33	119.1	C84—C85—H85	119
C33—C34—C35	117.3 (4)	C85—C86—C81	121.0 (4)
C33—C34—C37	120.0 (4)	C85—C86—H86	119.5
C35—C34—C37	122.7 (4)	C81—C86—H86	119.5
C34—C35—C36	121.3 (4)	C84—C87—H87A	109.5
C34—C35—H35	119.4	C84—C87—H87B	109.5
C36—C35—H35	119.4	H87A—C87—H87B	109.5
C35—C36—C31	121.3 (4)	C84—C87—H87C	109.5
C35—C36—H36	119.3	H87A—C87—H87C	109.5
C31—C36—H36	119.3	H87B—C87—H87C	109.5
C34—C37—H37A	109.5	C96—C91—C92	117.8 (4)
C34—C37—H37B	109.5	C96—C91—P2	118.8 (3)
H37A—C37—H37B	109.5	C92—C91—P2	123.4 (3)
C34—C37—H37C	109.5	C93—C92—C91	120.5 (4)
H37A—C37—H37C	109.5	C93—C92—H92	119.8
H37B—C37—H37C	109.5	C91—C92—H92	119.8
C42—C41—C46	117.5 (4)	C94—C93—C92	121.8 (4)
C42—C41—P3	118.4 (3)	C94—C93—H93	119.1
C46—C41—P3	124.1 (4)	C92—C93—H93	119.1
C41—C42—C43	120.8 (5)	C93—C94—C95	117.7 (4)
C41—C42—H42	119.6	C93—C94—C97	122.1 (5)
C43—C42—H42	119.6	C95—C94—C97	120.3 (5)
C44—C43—C42	121.6 (6)	C94—C95—C96	121.5 (5)
C44—C43—H43	119.2	C94—C95—H95	119.3
C42—C43—H43	119.2	C96—C95—H95	119.3
C45—C44—C43	117.3 (5)	C91—C96—C95	120.8 (4)
C45—C44—C47	121.8 (6)	C91—C96—H96	119.6
C43—C44—C47	120.8 (6)	C95—C96—H96	119.6
C44—C45—C46	121.4 (5)	C94—C97—H97A	109.5
C44—C45—H45	119.3	C94—C97—H97B	109.5
C46—C45—H45	119.3	H97A—C97—H97B	109.5
C41—C46—C45	121.3 (5)	C94—C97—H97C	109.5
C41—C46—H46	119.4	H97A—C97—H97C	109.5
C45—C46—H46	119.4	H97B—C97—H97C	109.5
I2—Cu1—Cu2—P2	−94.32 (4)	C51—P3—C41—C42	176.4 (4)
I1—Cu1—Cu2—P2	84.79 (4)	Cu2—P3—C41—C42	48.0 (4)
I2—Cu1—Cu2—P3	89.90 (5)	C61—P3—C41—C46	104.1 (4)
I1—Cu1—Cu2—P3	−90.99 (5)	C51—P3—C41—C46	−3.7 (4)
I1—Cu1—Cu2—I2	179.11 (2)	Cu2—P3—C41—C46	−132.1 (3)
I2—Cu1—Cu2—I1	−179.11 (2)	C46—C41—C42—C43	0.1 (8)
P1—Cu1—I1—Cu2	176.31 (4)	P3—C41—C42—C43	−179.9 (5)
I2—Cu1—I1—Cu2	0.90 (2)	C41—C42—C43—C44	2.0 (9)
P2—Cu2—I1—Cu1	−113.24 (5)	C42—C43—C44—C45	−2.7 (9)
P3—Cu2—I1—Cu1	110.29 (5)	C42—C43—C44—C47	179.8 (6)
I2—Cu2—I1—Cu1	−0.75 (4)	C43—C44—C45—C46	1.3 (8)
P1—Cu1—I2—Cu2	−175.73 (5)	C47—C44—C45—C46	178.7 (5)
I1—Cu1—I2—Cu2	−0.90 (2)	C42—C41—C46—C45	−1.5 (7)
P2—Cu2—I2—Cu1	108.16 (5)	P3—C41—C46—C45	178.5 (4)
P3—Cu2—I2—Cu1	−110.73 (5)	C44—C45—C46—C41	0.8 (8)
I1—Cu2—I2—Cu1	0.75 (4)	C61—P3—C51—C56	−10.6 (4)
I2—Cu1—P1—C21	−138.07 (16)	C41—P3—C51—C56	96.5 (4)
I1—Cu1—P1—C21	46.78 (16)	Cu2—P3—C51—C56	−136.6 (3)
I2—Cu1—P1—C11	−14.07 (18)	C61—P3—C51—C52	172.8 (3)
I1—Cu1—P1—C11	170.77 (16)	C41—P3—C51—C52	−80.1 (4)
I2—Cu1—P1—C31	104.66 (15)	Cu2—P3—C51—C52	46.8 (4)
I1—Cu1—P1—C31	−70.50 (15)	C56—C51—C52—C53	−1.6 (6)
P3—Cu2—P2—C81	47.19 (16)	P3—C51—C52—C53	175.2 (3)
I2—Cu2—P2—C81	174.84 (14)	C51—C52—C53—C54	0.2 (7)
I1—Cu2—P2—C81	−72.80 (15)	C52—C53—C54—C55	0.9 (7)
Cu1—Cu2—P2—C81	−127.83 (15)	C52—C53—C54—C57	−178.6 (5)
P3—Cu2—P2—C71	−71.55 (16)	C53—C54—C55—C56	−0.5 (8)
I2—Cu2—P2—C71	56.10 (15)	C57—C54—C55—C56	179.0 (5)
I1—Cu2—P2—C71	168.46 (15)	C54—C55—C56—C51	−0.9 (8)
Cu1—Cu2—P2—C71	113.43 (15)	C52—C51—C56—C55	1.9 (7)
P3—Cu2—P2—C91	164.97 (14)	P3—C51—C56—C55	−174.7 (4)
I2—Cu2—P2—C91	−67.38 (14)	C51—P3—C61—C66	−96.0 (4)
I1—Cu2—P2—C91	44.98 (14)	C41—P3—C61—C66	157.7 (4)
Cu1—Cu2—P2—C91	−10.05 (14)	Cu2—P3—C61—C66	32.7 (5)
P2—Cu2—P3—C61	−64.60 (17)	C51—P3—C61—C62	86.1 (4)
I2—Cu2—P3—C61	166.59 (16)	C41—P3—C61—C62	−20.2 (4)
I1—Cu2—P3—C61	53.41 (16)	Cu2—P3—C61—C62	−145.2 (4)
Cu1—Cu2—P3—C61	110.41 (16)	C66—C61—C62—C63	0.4 (7)
P2—Cu2—P3—C51	56.83 (17)	P3—C61—C62—C63	178.3 (4)
I2—Cu2—P3—C51	−71.98 (16)	C61—C62—C63—C64	−0.9 (9)
I1—Cu2—P3—C51	174.84 (16)	C62—C63—C64—C65	2.5 (9)
Cu1—Cu2—P3—C51	−128.16 (16)	C62—C63—C64—C67	−178.6 (6)
P2—Cu2—P3—C41	177.13 (16)	C63—C64—C65—C66	−3.6 (10)
I2—Cu2—P3—C41	48.31 (16)	C67—C64—C65—C66	177.5 (6)
I1—Cu2—P3—C41	−64.86 (16)	C62—C61—C66—C65	−1.5 (9)
Cu1—Cu2—P3—C41	−7.86 (16)	P3—C61—C66—C65	−179.5 (5)
C21—P1—C11—C16	144.9 (4)	C64—C65—C66—C61	3.2 (11)
C31—P1—C11—C16	−105.8 (4)	C81—P2—C71—C76	65.8 (4)
Cu1—P1—C11—C16	17.3 (4)	C91—P2—C71—C76	−41.3 (4)
C21—P1—C11—C12	−40.1 (4)	Cu2—P2—C71—C76	−170.6 (3)
C31—P1—C11—C12	69.2 (4)	C81—P2—C71—C72	−112.7 (4)
Cu1—P1—C11—C12	−167.7 (3)	C91—P2—C71—C72	140.3 (3)
C16—C11—C12—C13	3.7 (7)	Cu2—P2—C71—C72	11.0 (4)
P1—C11—C12—C13	−171.3 (4)	C76—C71—C72—C73	−1.7 (7)
C11—C12—C13—C14	0.5 (8)	P2—C71—C72—C73	176.8 (4)
C12—C13—C14—C15	−4.3 (8)	C71—C72—C73—C74	0.0 (7)
C12—C13—C14—C17	175.4 (5)	C72—C73—C74—C75	1.4 (7)
C13—C14—C15—C16	3.9 (8)	C72—C73—C74—C77	−178.1 (5)
C17—C14—C15—C16	−175.8 (5)	C73—C74—C75—C76	−1.1 (7)
C12—C11—C16—C15	−4.1 (7)	C77—C74—C75—C76	178.4 (4)
P1—C11—C16—C15	171.2 (4)	C74—C75—C76—C71	−0.6 (7)
C14—C15—C16—C11	0.3 (8)	C72—C71—C76—C75	2.0 (6)
C11—P1—C21—C22	92.8 (5)	P2—C71—C76—C75	−176.4 (3)
C31—P1—C21—C22	−14.9 (5)	C71—P2—C81—C82	25.3 (4)
Cu1—P1—C21—C22	−135.9 (4)	C91—P2—C81—C82	133.5 (4)
C11—P1—C21—C26	−89.6 (4)	Cu2—P2—C81—C82	−101.2 (3)
C31—P1—C21—C26	162.7 (4)	C71—P2—C81—C86	−162.1 (3)
Cu1—P1—C21—C26	41.8 (4)	C91—P2—C81—C86	−53.9 (3)
C26—C21—C22—C23	1.7 (8)	Cu2—P2—C81—C86	71.5 (3)
P1—C21—C22—C23	179.3 (5)	C86—C81—C82—C83	1.6 (6)
C21—C22—C23—C24	−1.1 (10)	P2—C81—C82—C83	174.4 (3)
C22—C23—C24—C25	0.6 (9)	C81—C82—C83—C84	−1.0 (7)
C22—C23—C24—C27	−176.7 (6)	C82—C83—C84—C85	0.5 (7)
C23—C24—C25—C26	−0.8 (9)	C82—C83—C84—C87	180.0 (5)
C27—C24—C25—C26	176.5 (5)	C83—C84—C85—C86	−0.7 (7)
C22—C21—C26—C25	−1.9 (8)	C87—C84—C85—C86	179.8 (5)
P1—C21—C26—C25	−179.7 (4)	C84—C85—C86—C81	1.4 (7)
C24—C25—C26—C21	1.5 (9)	C82—C81—C86—C85	−1.8 (6)
C21—P1—C31—C32	119.9 (4)	P2—C81—C86—C85	−174.8 (3)
C11—P1—C31—C32	10.3 (4)	C81—P2—C91—C96	150.9 (3)
Cu1—P1—C31—C32	−118.0 (3)	C71—P2—C91—C96	−101.8 (3)
C21—P1—C31—C36	−64.4 (4)	Cu2—P2—C91—C96	27.9 (4)
C11—P1—C31—C36	−174.1 (4)	C81—P2—C91—C92	−28.5 (4)
Cu1—P1—C31—C36	57.6 (4)	C71—P2—C91—C92	78.8 (4)
C36—C31—C32—C33	1.6 (6)	Cu2—P2—C91—C92	−151.5 (3)
P1—C31—C32—C33	177.4 (3)	C96—C91—C92—C93	1.3 (6)
C31—C32—C33—C34	−0.4 (7)	P2—C91—C92—C93	−179.3 (3)
C32—C33—C34—C35	−1.1 (7)	C91—C92—C93—C94	−1.8 (7)
C32—C33—C34—C37	−179.7 (4)	C92—C93—C94—C95	1.4 (7)
C33—C34—C35—C36	1.1 (7)	C92—C93—C94—C97	−179.7 (4)
C37—C34—C35—C36	179.7 (5)	C93—C94—C95—C96	−0.5 (7)
C34—C35—C36—C31	0.2 (7)	C97—C94—C95—C96	−179.4 (4)
C32—C31—C36—C35	−1.6 (7)	C92—C91—C96—C95	−0.4 (6)
P1—C31—C36—C35	−177.4 (4)	P2—C91—C96—C95	−179.8 (3)
C61—P3—C41—C42	−75.8 (4)	C94—C95—C96—C91	0.0 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C16—H16···I2	0.93	3.06	3.971 (5)	167