(2,2′-Biquinoline-κ2N,N′)bis­(triphenyl­phosphine-κP)copper(I) nitrate 2,2′-biquinoline hemisolvate hemihydrate

Navarro, M.; Corona, O.; González, T.

doi:10.1107/S1600536807011932

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(2,2′-Biquinoline-κ²N,N′)bis(triphenylphosphine-κP)copper(I) nitrate 2,2′-biquinoline hemisolvate hemihydrate

M. Navarro, O. Corona and T. González

In the title compound, [Cu(C₁₈H₁₂N₂)(C₁₈H₁₅P)₂]NO₃·0.5C₁₈H₁₂N₂·0.5H₂O, the Cu^I atom adopts a distorted CuN₂P₄ tetrahedral geometry.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807011932/hb2302sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807011932/hb2302Isup2.hkl Contains datablock I

CCDC reference: 643000

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
H-atom completeness 98%
Disorder in solvent or counterion
R factor = 0.085
wR factor = 0.174
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1WA   ..  O3A     ..       2.06 Ang.

Author Response: This short contact is virtual due to that theirs occupation factors in the unit cell were refined with partial values, with occupancies of 0.50 for O1wA and 0.29(1) for O3a


Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       8.81
            Cell volume su given      =       6.00
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
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
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.04
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        N4B
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        N4A
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.26
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C63 H49 Cu1 N4 O3.5 P2
            Atom count from the _atom_site data:  C63 H48 Cu1 N4 O3.5 P2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C63 H49 Cu1 N4 O3.5 P2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        126.00    126.00    0.00
           H         98.00     96.00    2.00
           Cu         2.00      2.00    0.00
           N          8.00      8.00    0.00
           O          7.00      7.00    0.00
           P          4.00      4.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

  10 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
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXLTL (Bruker, 1998); program(s) used to refine structure: SHELXLTL; molecular graphics: SHELXLTL and DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXLTL and PLATON (Spek, 2003).

(2,2'-Biquinoline-κ²N,N')bis(triphenylphosphine-κP)copper(I) nitrate 2,2'-biquinoline hemisolvate hemihydrate top

Crystal data top

[Cu(C₁₈H₁₂N₂)(C₁₈H₁₅P)₂]NO₃·0.5C₁₈H₁₂N₂·0.5H₂O	Z = 2
M_r = 1043.55	F(000) = 1084
Triclinic, P1	D_x = 1.327 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71070 Å
a = 13.146 (2) Å	Cell parameters from 12907 reflections
b = 15.0739 (8) Å	θ = 1.4–28.2°
c = 15.580 (3) Å	µ = 0.53 mm⁻¹
α = 69.55 (2)°	T = 293 K
β = 86.29 (3)°	Block, orange
γ = 64.987 (18)°	0.48 × 0.38 × 0.25 mm
V = 2608.9 (6) Å³

Data collection top

Rigaku AFC7S Mercury diffractometer	9848 independent reflections
Radiation source: Normal-focus sealed tube	5595 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.072
ω scans	θ_max = 28.2°, θ_min = 1.4°
Absorption correction: multi-scan (Jacobson, 1998)	h = −16→16
T_min = 0.745, T_max = 0.845	k = −19→19
29560 measured reflections	l = −20→20

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.085	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.174	H-atom parameters constrained
S = 1.15	w = 1/[σ²(F_o²) + (0.0424P)² + 1.6701P] where P = (F_o² + 2F_c²)/3
9848 reflections	(Δ/σ)_max < 0.001
704 parameters	Δρ_max = 0.36 e Å⁻³
134 restraints	Δρ_min = −0.33 e Å⁻³

Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cu1	0.29170 (5)	0.35915 (5)	0.31141 (4)	0.0536 (2)
P1	0.15909 (11)	0.42214 (10)	0.19052 (9)	0.0503 (4)
P2	0.44937 (11)	0.39276 (10)	0.29022 (9)	0.0516 (4)
N1	0.2334 (3)	0.3690 (4)	0.4378 (3)	0.0593 (11)
N2	0.3322 (3)	0.1991 (3)	0.3898 (3)	0.0549 (11)
C1	0.2576 (4)	0.2765 (5)	0.5040 (4)	0.0645 (15)
C2	0.2386 (5)	0.2669 (6)	0.5976 (4)	0.089 (2)
H2A	0.2594	0.2013	0.6433	0.107*
C3	0.1895 (6)	0.3551 (7)	0.6186 (5)	0.099 (2)
H3A	0.1765	0.3494	0.6793	0.119*
C4	0.1580 (5)	0.4550 (6)	0.5506 (4)	0.0828 (19)
C5	0.1052 (6)	0.5496 (7)	0.5665 (5)	0.104 (2)
H5A	0.0880	0.5483	0.6257	0.125*
C6	0.0787 (6)	0.6428 (7)	0.4973 (6)	0.107 (2)
H6A	0.0404	0.7048	0.5087	0.129*
C7	0.1086 (5)	0.6462 (5)	0.4087 (5)	0.089 (2)
H7A	0.0933	0.7100	0.3617	0.107*
C8	0.1608 (5)	0.5543 (5)	0.3918 (4)	0.0750 (17)
H8A	0.1809	0.5570	0.3329	0.090*
C9	0.1846 (4)	0.4574 (5)	0.4600 (4)	0.0637 (15)
C10	0.3062 (4)	0.1830 (4)	0.4765 (4)	0.0611 (14)
C11	0.3194 (5)	0.0847 (5)	0.5375 (4)	0.0806 (18)
H11A	0.3006	0.0760	0.5975	0.097*
C12	0.3597 (5)	0.0020 (5)	0.5089 (5)	0.0853 (19)
H12A	0.3671	−0.0632	0.5492	0.102*
C13	0.3902 (5)	0.0138 (4)	0.4196 (4)	0.0685 (16)
C14	0.4351 (5)	−0.0687 (5)	0.3837 (5)	0.0809 (18)
H14A	0.4450	−0.1356	0.4215	0.097*
C15	0.4638 (5)	−0.0528 (5)	0.2967 (6)	0.087 (2)
H15A	0.4939	−0.1083	0.2754	0.105*
C16	0.4477 (5)	0.0493 (5)	0.2379 (4)	0.0784 (17)
H16A	0.4679	0.0605	0.1780	0.094*
C17	0.4028 (4)	0.1309 (4)	0.2689 (4)	0.0664 (15)
H17A	0.3908	0.1977	0.2291	0.080*
C18	0.3743 (4)	0.1160 (4)	0.3603 (4)	0.0570 (13)
C19	0.0941 (4)	0.5637 (4)	0.1315 (3)	0.0509 (13)
C25	0.2218 (4)	0.3674 (4)	0.1023 (3)	0.0511 (13)
C31	0.0343 (4)	0.3943 (4)	0.2135 (3)	0.0496 (12)
C37	0.4306 (5)	0.5289 (4)	0.2432 (3)	0.0529 (13)
C43	0.5368 (4)	0.3439 (4)	0.3993 (3)	0.0523 (13)
C49	0.5481 (4)	0.3330 (4)	0.2158 (3)	0.0524 (13)
C20	0.0293 (4)	0.6247 (4)	0.1824 (4)	0.0663 (15)
H20A	0.0178	0.5921	0.2425	0.080*
C26	0.3204 (4)	0.3746 (4)	0.0699 (3)	0.0592 (14)
H26A	0.3470	0.4143	0.0879	0.071*
C32	0.0469 (4)	0.3009 (4)	0.2813 (4)	0.0630 (15)
H32A	0.1161	0.2553	0.3157	0.076*
C38	0.5164 (5)	0.5563 (5)	0.2524 (4)	0.0662 (15)
H38A	0.5849	0.5047	0.2849	0.079*
C44	0.4840 (5)	0.3835 (5)	0.4661 (4)	0.0722 (16)
H44A	0.4083	0.4309	0.4547	0.087*
C50	0.5929 (5)	0.2256 (4)	0.2390 (4)	0.0674 (15)
H50A	0.5753	0.1854	0.2930	0.081*
C21	−0.0175 (5)	0.7323 (5)	0.1445 (5)	0.0803 (18)
H21A	−0.0608	0.7717	0.1791	0.096*
C27	0.3794 (4)	0.3241 (4)	0.0116 (4)	0.0660 (15)
H27A	0.4453	0.3293	−0.0091	0.079*
C33	−0.0449 (5)	0.2753 (5)	0.2978 (4)	0.0741 (17)
H33A	−0.0367	0.2124	0.3430	0.089*
C39	0.5020 (6)	0.6599 (5)	0.2137 (4)	0.0753 (17)
H39A	0.5602	0.6771	0.2209	0.090*
C45	0.5428 (6)	0.3532 (5)	0.5498 (4)	0.0862 (19)
H45A	0.5062	0.3803	0.5942	0.103*
C51	0.6637 (5)	0.1763 (5)	0.1833 (5)	0.0794 (18)
H51A	0.6943	0.1038	0.2005	0.095*
C22	−0.0007 (5)	0.7820 (5)	0.0558 (5)	0.087 (2)
H22A	−0.0309	0.8547	0.0312	0.105*
C28	0.3398 (5)	0.2657 (5)	−0.0159 (4)	0.0721 (17)
H28A	0.3801	0.2306	−0.0545	0.087*
C34	−0.1472 (5)	0.3432 (5)	0.2470 (4)	0.0780 (17)
H34A	−0.2080	0.3257	0.2576	0.094*
C40	0.4003 (7)	0.7370 (5)	0.1645 (4)	0.085 (2)
H40A	0.3897	0.8063	0.1387	0.101*
C46	0.6532 (7)	0.2842 (6)	0.5674 (5)	0.089 (2)
H46A	0.6923	0.2639	0.6237	0.107*
C52	0.6882 (5)	0.2355 (6)	0.1027 (5)	0.0833 (19)
H52A	0.7346	0.2034	0.0645	0.100*
C23	0.0604 (5)	0.7243 (5)	0.0039 (4)	0.0792 (18)
H23A	0.0699	0.7579	−0.0566	0.095*
C29	0.2413 (5)	0.2587 (4)	0.0133 (4)	0.0722 (16)
H29A	0.2145	0.2204	−0.0066	0.087*
C35	−0.1598 (5)	0.4360 (5)	0.1814 (4)	0.0763 (17)
H35A	−0.2294	0.4822	0.1477	0.092*
C41	0.3153 (6)	0.7103 (5)	0.1542 (4)	0.0833 (19)
H41A	0.2473	0.7620	0.1207	0.100*
C47	0.7071 (5)	0.2447 (5)	0.5015 (5)	0.0860 (19)
H47A	0.7829	0.1977	0.5134	0.103*
C53	0.6436 (5)	0.3427 (5)	0.0786 (4)	0.0766 (17)
H53A	0.6602	0.3826	0.0238	0.092*
C24	0.1084 (4)	0.6151 (4)	0.0416 (4)	0.0659 (15)
H24A	0.1504	0.5763	0.0061	0.079*
C30	0.1821 (4)	0.3091 (4)	0.0727 (3)	0.0588 (14)
H30A	0.1159	0.3041	0.0927	0.071*
C36	−0.0687 (4)	0.4614 (4)	0.1647 (4)	0.0632 (15)
H36A	−0.0778	0.5249	0.1198	0.076*
C42	0.3295 (5)	0.6073 (4)	0.1929 (4)	0.0656 (15)
H42A	0.2711	0.5905	0.1853	0.079*
C48	0.6495 (5)	0.2742 (4)	0.4178 (4)	0.0664 (15)
H48A	0.6868	0.2470	0.3736	0.080*
C54	0.5745 (4)	0.3920 (4)	0.1344 (3)	0.0593 (14)
H54A	0.5458	0.4644	0.1176	0.071*
N3	1.0777 (4)	0.0128 (4)	0.4012 (4)	0.0779 (14)
C55	1.0010 (5)	−0.0065 (4)	0.4542 (4)	0.0748 (17)
C56	0.9261 (6)	−0.0373 (6)	0.4274 (5)	0.097 (2)
H56A	0.8726	−0.0493	0.4660	0.117*
C57	0.9312 (6)	−0.0497 (6)	0.3460 (6)	0.104 (2)
H57A	0.8816	−0.0713	0.3290	0.125*
C58	1.0097 (6)	−0.0309 (5)	0.2863 (5)	0.090 (2)
C59	1.0234 (7)	−0.0422 (5)	0.1987 (6)	0.110 (2)
H59A	0.9752	−0.0619	0.1768	0.132*
C60	1.1033 (8)	−0.0252 (6)	0.1469 (6)	0.109 (3)
H60A	1.1118	−0.0361	0.0912	0.131*
C61	1.1742 (7)	0.0090 (6)	0.1760 (6)	0.107 (2)
H61A	1.2284	0.0222	0.1391	0.129*
C62	1.1634 (6)	0.0228 (5)	0.2588 (5)	0.099 (2)
H62A	1.2095	0.0469	0.2772	0.119*
C63	1.0837 (6)	0.0010 (5)	0.3168 (5)	0.0797 (18)
O1WA	0.5525 (8)	0.0455 (7)	−0.0718 (6)	0.112 (3)	0.50
N4A	0.7238 (17)	−0.0230 (15)	0.1025 (14)	0.136 (7)	0.294 (10)
O1A	0.730 (2)	−0.073 (2)	0.1850 (14)	0.170 (10)	0.294 (10)
O2A	0.8016 (16)	0.0002 (15)	0.0727 (14)	0.158 (8)	0.294 (10)
O3A	0.6437 (16)	−0.0021 (19)	0.0510 (15)	0.204 (10)	0.294 (10)
N4B	0.7192 (9)	−0.0795 (8)	0.1484 (7)	0.126 (4)	0.706 (10)
O1B	0.7652 (7)	−0.0850 (6)	0.2174 (5)	0.112 (3)	0.706 (10)
O2B	0.7322 (9)	−0.0259 (9)	0.0720 (7)	0.201 (6)	0.706 (10)
O3B	0.6687 (8)	−0.1328 (9)	0.1538 (7)	0.194 (5)	0.706 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0549 (4)	0.0597 (4)	0.0452 (4)	−0.0253 (3)	0.0093 (3)	−0.0174 (3)
P1	0.0487 (8)	0.0565 (8)	0.0458 (8)	−0.0225 (7)	0.0085 (6)	−0.0189 (7)
P2	0.0530 (8)	0.0572 (8)	0.0456 (8)	−0.0262 (7)	0.0096 (7)	−0.0167 (7)
N1	0.051 (3)	0.075 (3)	0.054 (3)	−0.029 (2)	0.013 (2)	−0.024 (3)
N2	0.052 (3)	0.053 (3)	0.052 (3)	−0.023 (2)	0.003 (2)	−0.009 (2)
C1	0.055 (3)	0.088 (4)	0.052 (4)	−0.036 (3)	0.011 (3)	−0.021 (4)
C2	0.092 (5)	0.114 (6)	0.055 (4)	−0.049 (4)	0.020 (4)	−0.018 (4)
C3	0.096 (5)	0.146 (7)	0.054 (4)	−0.049 (5)	0.021 (4)	−0.040 (5)
C4	0.074 (4)	0.114 (6)	0.065 (4)	−0.039 (4)	0.022 (4)	−0.041 (5)
C5	0.102 (6)	0.139 (7)	0.088 (6)	−0.041 (5)	0.030 (5)	−0.075 (6)
C6	0.106 (6)	0.113 (6)	0.116 (7)	−0.036 (5)	0.029 (5)	−0.071 (6)
C7	0.100 (5)	0.089 (5)	0.084 (5)	−0.037 (4)	0.019 (4)	−0.043 (4)
C8	0.070 (4)	0.082 (4)	0.074 (4)	−0.025 (3)	0.015 (3)	−0.039 (4)
C9	0.049 (3)	0.082 (4)	0.057 (4)	−0.024 (3)	0.010 (3)	−0.027 (4)
C10	0.048 (3)	0.070 (4)	0.060 (4)	−0.035 (3)	−0.002 (3)	−0.003 (3)
C11	0.083 (5)	0.084 (5)	0.067 (4)	−0.044 (4)	0.002 (3)	−0.007 (4)
C12	0.073 (4)	0.076 (5)	0.083 (5)	−0.041 (4)	−0.010 (4)	0.012 (4)
C13	0.061 (4)	0.061 (4)	0.076 (4)	−0.031 (3)	−0.012 (3)	−0.008 (4)
C14	0.081 (4)	0.058 (4)	0.096 (5)	−0.035 (3)	−0.012 (4)	−0.008 (4)
C15	0.079 (5)	0.069 (5)	0.120 (6)	−0.033 (4)	0.000 (4)	−0.038 (5)
C16	0.079 (4)	0.067 (4)	0.088 (5)	−0.026 (3)	0.007 (4)	−0.032 (4)
C17	0.067 (4)	0.054 (3)	0.071 (4)	−0.022 (3)	0.004 (3)	−0.018 (3)
C18	0.047 (3)	0.053 (3)	0.061 (4)	−0.021 (3)	−0.005 (3)	−0.009 (3)
C19	0.049 (3)	0.053 (3)	0.053 (3)	−0.021 (3)	0.007 (3)	−0.021 (3)
C25	0.052 (3)	0.058 (3)	0.041 (3)	−0.021 (3)	0.007 (2)	−0.018 (3)
C31	0.049 (3)	0.051 (3)	0.046 (3)	−0.020 (3)	0.008 (3)	−0.016 (3)
C37	0.064 (3)	0.050 (3)	0.049 (3)	−0.027 (3)	0.014 (3)	−0.020 (3)
C43	0.061 (3)	0.053 (3)	0.043 (3)	−0.032 (3)	0.006 (3)	−0.010 (3)
C49	0.053 (3)	0.055 (3)	0.051 (3)	−0.023 (3)	0.010 (3)	−0.020 (3)
C20	0.056 (3)	0.062 (4)	0.069 (4)	−0.013 (3)	0.002 (3)	−0.025 (3)
C26	0.057 (3)	0.069 (4)	0.056 (3)	−0.029 (3)	0.014 (3)	−0.026 (3)
C32	0.056 (3)	0.062 (4)	0.065 (4)	−0.021 (3)	0.006 (3)	−0.022 (3)
C38	0.073 (4)	0.073 (4)	0.069 (4)	−0.041 (3)	0.021 (3)	−0.035 (3)
C44	0.072 (4)	0.086 (4)	0.065 (4)	−0.032 (3)	0.007 (3)	−0.037 (4)
C50	0.078 (4)	0.062 (4)	0.065 (4)	−0.032 (3)	0.011 (3)	−0.024 (3)
C21	0.072 (4)	0.067 (4)	0.093 (5)	−0.017 (3)	0.001 (4)	−0.033 (4)
C27	0.052 (3)	0.084 (4)	0.064 (4)	−0.028 (3)	0.017 (3)	−0.031 (3)
C33	0.083 (5)	0.063 (4)	0.074 (4)	−0.039 (4)	0.018 (4)	−0.014 (3)
C39	0.101 (5)	0.087 (5)	0.074 (4)	−0.065 (4)	0.034 (4)	−0.042 (4)
C45	0.106 (6)	0.104 (5)	0.062 (4)	−0.051 (5)	0.011 (4)	−0.040 (4)
C51	0.081 (4)	0.066 (4)	0.090 (5)	−0.025 (3)	0.008 (4)	−0.034 (4)
C22	0.088 (5)	0.050 (4)	0.106 (6)	−0.022 (3)	−0.017 (4)	−0.012 (4)
C28	0.072 (4)	0.083 (4)	0.063 (4)	−0.025 (3)	0.018 (3)	−0.038 (3)
C34	0.067 (4)	0.092 (5)	0.081 (5)	−0.044 (4)	0.018 (4)	−0.026 (4)
C40	0.118 (6)	0.054 (4)	0.084 (5)	−0.041 (4)	0.026 (5)	−0.025 (4)
C46	0.108 (6)	0.097 (5)	0.065 (4)	−0.053 (5)	−0.014 (4)	−0.015 (4)
C52	0.071 (4)	0.103 (6)	0.084 (5)	−0.032 (4)	0.024 (4)	−0.052 (5)
C23	0.083 (4)	0.066 (4)	0.069 (4)	−0.030 (4)	−0.005 (4)	−0.002 (4)
C29	0.079 (4)	0.080 (4)	0.069 (4)	−0.036 (3)	0.011 (3)	−0.038 (4)
C35	0.056 (4)	0.095 (5)	0.066 (4)	−0.033 (3)	0.004 (3)	−0.015 (4)
C41	0.090 (5)	0.062 (4)	0.084 (5)	−0.024 (4)	0.012 (4)	−0.021 (4)
C47	0.070 (4)	0.092 (5)	0.080 (5)	−0.034 (4)	−0.015 (4)	−0.010 (4)
C53	0.080 (4)	0.095 (5)	0.061 (4)	−0.044 (4)	0.028 (3)	−0.029 (4)
C24	0.065 (4)	0.071 (4)	0.063 (4)	−0.033 (3)	0.004 (3)	−0.019 (3)
C30	0.051 (3)	0.071 (4)	0.060 (3)	−0.027 (3)	0.009 (3)	−0.029 (3)
C36	0.059 (4)	0.069 (4)	0.052 (3)	−0.031 (3)	0.003 (3)	−0.007 (3)
C42	0.073 (4)	0.058 (4)	0.064 (4)	−0.028 (3)	0.009 (3)	−0.021 (3)
C48	0.064 (4)	0.071 (4)	0.054 (4)	−0.027 (3)	0.001 (3)	−0.012 (3)
C54	0.061 (3)	0.067 (4)	0.055 (3)	−0.031 (3)	0.013 (3)	−0.023 (3)
N3	0.058 (3)	0.071 (3)	0.092 (4)	−0.024 (3)	−0.002 (3)	−0.018 (3)
C55	0.056 (3)	0.063 (4)	0.089 (5)	−0.018 (3)	−0.001 (4)	−0.017 (4)
C56	0.083 (5)	0.123 (6)	0.110 (6)	−0.062 (4)	0.009 (4)	−0.046 (5)
C57	0.101 (6)	0.123 (6)	0.103 (6)	−0.064 (5)	0.000 (5)	−0.036 (5)
C58	0.094 (5)	0.078 (5)	0.102 (6)	−0.036 (4)	0.007 (5)	−0.037 (4)
C59	0.138 (7)	0.083 (5)	0.113 (7)	−0.051 (5)	0.008 (6)	−0.033 (5)
C60	0.130 (7)	0.079 (5)	0.105 (6)	−0.034 (5)	0.020 (6)	−0.032 (5)
C61	0.105 (6)	0.096 (6)	0.096 (6)	−0.031 (5)	0.015 (5)	−0.022 (5)
C62	0.086 (5)	0.103 (6)	0.103 (6)	−0.041 (4)	0.013 (5)	−0.031 (5)
C63	0.073 (4)	0.063 (4)	0.087 (5)	−0.020 (3)	−0.004 (4)	−0.019 (4)
O1WA	0.146 (8)	0.101 (7)	0.099 (7)	−0.054 (6)	0.012 (6)	−0.046 (6)
N4A	0.162 (13)	0.141 (14)	0.131 (11)	−0.038 (11)	0.017 (11)	−0.112 (10)
O1A	0.172 (16)	0.157 (15)	0.146 (12)	−0.015 (13)	0.022 (13)	−0.085 (14)
O2A	0.135 (17)	0.156 (16)	0.166 (15)	−0.017 (13)	0.017 (13)	−0.095 (12)
O3A	0.134 (16)	0.202 (18)	0.204 (16)	−0.017 (14)	−0.037 (13)	−0.053 (16)
N4B	0.124 (8)	0.142 (9)	0.115 (6)	−0.018 (6)	0.025 (6)	−0.100 (7)
O1B	0.143 (8)	0.089 (6)	0.107 (5)	−0.045 (6)	0.002 (5)	−0.043 (5)
O2B	0.187 (13)	0.192 (11)	0.112 (5)	0.011 (8)	0.007 (8)	−0.042 (8)
O3B	0.179 (9)	0.264 (12)	0.226 (10)	−0.094 (8)	0.027 (7)	−0.188 (9)

Geometric parameters (Å, º) top

Cu1—N1	2.098 (4)	C50—H50A	0.9300
Cu1—N2	2.130 (4)	C21—C22	1.378 (8)
Cu1—P1	2.2941 (17)	C21—H21A	0.9300
Cu1—P2	2.3117 (15)	C27—C28	1.383 (7)
P1—C19	1.821 (5)	C27—H27A	0.9300
P1—C25	1.822 (5)	C33—C34	1.374 (8)
P1—C31	1.842 (5)	C33—H33A	0.9300
P2—C37	1.831 (5)	C39—C40	1.387 (8)
P2—C49	1.840 (5)	C39—H39A	0.9300
P2—C43	1.848 (5)	C45—C46	1.356 (8)
N1—C1	1.332 (6)	C45—H45A	0.9300
N1—C9	1.370 (6)	C51—C52	1.372 (8)
N2—C10	1.335 (6)	C51—H51A	0.9300
N2—C18	1.367 (6)	C22—C23	1.368 (8)
C1—C2	1.430 (7)	C22—H22A	0.9300
C1—C10	1.484 (7)	C28—C29	1.378 (7)
C2—C3	1.358 (8)	C28—H28A	0.9300
C2—H2A	0.9300	C34—C35	1.363 (7)
C3—C4	1.406 (9)	C34—H34A	0.9300
C3—H3A	0.9300	C40—C41	1.372 (8)
C4—C5	1.402 (9)	C40—H40A	0.9300
C4—C9	1.423 (7)	C46—C47	1.373 (8)
C5—C6	1.354 (9)	C46—H46A	0.9300
C5—H5A	0.9300	C52—C53	1.378 (8)
C6—C7	1.402 (9)	C52—H52A	0.9300
C6—H6A	0.9300	C23—C24	1.396 (7)
C7—C8	1.373 (7)	C23—H23A	0.9300
C7—H7A	0.9300	C29—C30	1.391 (6)
C8—C9	1.391 (7)	C29—H29A	0.9300
C8—H8A	0.9300	C35—C36	1.389 (7)
C10—C11	1.397 (7)	C35—H35A	0.9300
C11—C12	1.352 (8)	C41—C42	1.388 (7)
C11—H11A	0.9300	C41—H41A	0.9300
C12—C13	1.395 (8)	C47—C48	1.383 (7)
C12—H12A	0.9300	C47—H47A	0.9300
C13—C14	1.424 (8)	C53—C54	1.383 (7)
C13—C18	1.425 (7)	C53—H53A	0.9300
C14—C15	1.350 (8)	C24—H24A	0.9300
C14—H14A	0.9300	C30—H30A	0.9300
C15—C16	1.420 (8)	C36—H36A	0.9300
C15—H15A	0.9300	C42—H42A	0.9300
C16—C17	1.364 (7)	C48—H48A	0.9300
C16—H16A	0.9300	C54—H54A	0.9300
C17—C18	1.413 (7)	N3—C55	1.324 (7)
C17—H17A	0.9300	N3—C63	1.381 (7)
C19—C24	1.389 (7)	C55—C56	1.391 (8)
C19—C20	1.400 (6)	C55—C55ⁱ	1.503 (12)
C25—C26	1.394 (6)	C56—C57	1.339 (9)
C25—C30	1.401 (6)	C56—H56A	0.9300
C31—C36	1.369 (6)	C57—C58	1.396 (9)
C31—C32	1.382 (6)	C57—H57A	0.9300
C37—C38	1.386 (7)	C58—C63	1.421 (9)
C37—C42	1.391 (7)	C58—C59	1.424 (9)
C43—C44	1.382 (6)	C59—C60	1.340 (9)
C43—C48	1.382 (7)	C59—H59A	0.9300
C49—C50	1.383 (7)	C60—C61	1.400 (10)
C49—C54	1.391 (6)	C60—H60A	0.9300
C20—C21	1.375 (7)	C61—C62	1.366 (9)
C20—H20A	0.9300	C61—H61A	0.9300
C26—C27	1.377 (6)	C62—C63	1.408 (8)
C26—H26A	0.9300	C62—H62A	0.9300
C32—C33	1.399 (7)	N4A—O3A	1.226 (15)
C32—H32A	0.9300	N4A—O2A	1.228 (15)
C38—C39	1.394 (7)	N4A—O1A	1.230 (15)
C38—H38A	0.9300	N4B—O3B	1.220 (12)
C44—C45	1.387 (8)	N4B—O1B	1.229 (11)
C44—H44A	0.9300	N4B—O2B	1.232 (11)
C50—C51	1.390 (7)

N1—Cu1—N2	78.85 (17)	C45—C44—H44A	119.7
N1—Cu1—P1	117.50 (12)	C49—C50—C51	121.4 (5)
N2—Cu1—P1	110.83 (12)	C49—C50—H50A	119.3
N1—Cu1—P2	109.08 (12)	C51—C50—H50A	119.3
N2—Cu1—P2	112.38 (11)	C20—C21—C22	120.4 (6)
P1—Cu1—P2	120.73 (5)	C20—C21—H21A	119.8
C19—P1—C25	105.6 (2)	C22—C21—H21A	119.8
C19—P1—C31	101.5 (2)	C26—C27—C28	119.5 (5)
C25—P1—C31	104.0 (2)	C26—C27—H27A	120.3
C19—P1—Cu1	115.97 (17)	C28—C27—H27A	120.3
C25—P1—Cu1	110.27 (16)	C34—C33—C32	120.0 (6)
C31—P1—Cu1	118.08 (17)	C34—C33—H33A	120.0
C37—P2—C49	102.7 (2)	C32—C33—H33A	120.0
C37—P2—C43	100.9 (2)	C40—C39—C38	119.5 (6)
C49—P2—C43	104.3 (2)	C40—C39—H39A	120.2
C37—P2—Cu1	119.07 (18)	C38—C39—H39A	120.2
C49—P2—Cu1	115.36 (17)	C46—C45—C44	120.5 (6)
C43—P2—Cu1	112.52 (16)	C46—C45—H45A	119.8
C1—N1—C9	118.5 (5)	C44—C45—H45A	119.8
C1—N1—Cu1	114.0 (3)	C52—C51—C50	119.4 (6)
C9—N1—Cu1	127.1 (4)	C52—C51—H51A	120.3
C10—N2—C18	118.7 (5)	C50—C51—H51A	120.3
C10—N2—Cu1	113.3 (4)	C23—C22—C21	120.0 (6)
C18—N2—Cu1	127.9 (3)	C23—C22—H22A	120.0
N1—C1—C2	121.8 (6)	C21—C22—H22A	120.0
N1—C1—C10	116.9 (5)	C29—C28—C27	120.7 (5)
C2—C1—C10	121.2 (6)	C29—C28—H28A	119.6
C3—C2—C1	119.0 (6)	C27—C28—H28A	119.6
C3—C2—H2A	120.5	C35—C34—C33	120.2 (6)
C1—C2—H2A	120.5	C35—C34—H34A	119.9
C2—C3—C4	121.3 (6)	C33—C34—H34A	119.9
C2—C3—H3A	119.3	C41—C40—C39	119.6 (6)
C4—C3—H3A	119.3	C41—C40—H40A	120.2
C5—C4—C3	124.7 (6)	C39—C40—H40A	120.2
C5—C4—C9	119.2 (7)	C45—C46—C47	119.6 (6)
C3—C4—C9	116.1 (6)	C45—C46—H46A	120.2
C6—C5—C4	121.2 (7)	C47—C46—H46A	120.2
C6—C5—H5A	119.4	C51—C52—C53	119.7 (6)
C4—C5—H5A	119.4	C51—C52—H52A	120.1
C5—C6—C7	120.3 (7)	C53—C52—H52A	120.1
C5—C6—H6A	119.9	C22—C23—C24	120.1 (6)
C7—C6—H6A	119.9	C22—C23—H23A	120.0
C8—C7—C6	119.3 (7)	C24—C23—H23A	120.0
C8—C7—H7A	120.3	C28—C29—C30	119.8 (5)
C6—C7—H7A	120.3	C28—C29—H29A	120.1
C7—C8—C9	122.1 (6)	C30—C29—H29A	120.1
C7—C8—H8A	119.0	C34—C35—C36	119.9 (6)
C9—C8—H8A	119.0	C34—C35—H35A	120.0
N1—C9—C8	119.1 (5)	C36—C35—H35A	120.0
N1—C9—C4	123.1 (6)	C40—C41—C42	120.9 (6)
C8—C9—C4	117.9 (6)	C40—C41—H41A	119.6
N2—C10—C11	122.2 (6)	C42—C41—H41A	119.6
N2—C10—C1	116.4 (5)	C46—C47—C48	120.5 (6)
C11—C10—C1	121.3 (5)	C46—C47—H47A	119.7
C12—C11—C10	119.8 (6)	C48—C47—H47A	119.7
C12—C11—H11A	120.1	C52—C53—C54	121.1 (6)
C10—C11—H11A	120.1	C52—C53—H53A	119.5
C11—C12—C13	120.5 (6)	C54—C53—H53A	119.5
C11—C12—H12A	119.7	C19—C24—C23	120.7 (5)
C13—C12—H12A	119.7	C19—C24—H24A	119.7
C12—C13—C14	124.7 (6)	C23—C24—H24A	119.7
C12—C13—C18	117.2 (6)	C29—C30—C25	120.3 (5)
C14—C13—C18	118.1 (6)	C29—C30—H30A	119.9
C15—C14—C13	122.0 (6)	C25—C30—H30A	119.9
C15—C14—H14A	119.0	C31—C36—C35	120.8 (5)
C13—C14—H14A	119.0	C31—C36—H36A	119.6
C14—C15—C16	119.6 (6)	C35—C36—H36A	119.6
C14—C15—H15A	120.2	C41—C42—C37	120.4 (6)
C16—C15—H15A	120.2	C41—C42—H42A	119.8
C17—C16—C15	120.2 (6)	C37—C42—H42A	119.8
C17—C16—H16A	119.9	C43—C48—C47	120.3 (5)
C15—C16—H16A	119.9	C43—C48—H48A	119.8
C16—C17—C18	121.3 (5)	C47—C48—H48A	119.8
C16—C17—H17A	119.3	C53—C54—C49	119.8 (5)
C18—C17—H17A	119.3	C53—C54—H54A	120.1
N2—C18—C17	119.8 (5)	C49—C54—H54A	120.1
N2—C18—C13	121.5 (5)	C55—N3—C63	118.6 (6)
C17—C18—C13	118.7 (5)	N3—C55—C56	122.4 (6)
C24—C19—C20	118.0 (5)	N3—C55—C55ⁱ	116.4 (8)
C24—C19—P1	124.8 (4)	C56—C55—C55ⁱ	121.3 (8)
C20—C19—P1	117.2 (4)	C57—C56—C55	119.8 (7)
C26—C25—C30	118.3 (4)	C57—C56—H56A	120.1
C26—C25—P1	118.5 (4)	C55—C56—H56A	120.1
C30—C25—P1	122.8 (4)	C56—C57—C58	121.2 (7)
C36—C31—C32	119.3 (5)	C56—C57—H57A	119.4
C36—C31—P1	122.4 (4)	C58—C57—H57A	119.4
C32—C31—P1	118.3 (4)	C57—C58—C63	116.6 (7)
C38—C37—C42	118.3 (5)	C57—C58—C59	126.2 (8)
C38—C37—P2	121.9 (4)	C63—C58—C59	117.2 (7)
C42—C37—P2	119.7 (4)	C60—C59—C58	122.2 (8)
C44—C43—C48	118.4 (5)	C60—C59—H59A	118.9
C44—C43—P2	116.1 (4)	C58—C59—H59A	118.9
C48—C43—P2	125.4 (4)	C59—C60—C61	120.5 (8)
C50—C49—C54	118.6 (5)	C59—C60—H60A	119.8
C50—C49—P2	118.6 (4)	C61—C60—H60A	119.8
C54—C49—P2	122.7 (4)	C62—C61—C60	119.7 (8)
C21—C20—C19	120.8 (5)	C62—C61—H61A	120.1
C21—C20—H20A	119.6	C60—C61—H61A	120.1
C19—C20—H20A	119.6	C61—C62—C63	121.2 (8)
C27—C26—C25	121.4 (5)	C61—C62—H62A	119.4
C27—C26—H26A	119.3	C63—C62—H62A	119.4
C25—C26—H26A	119.3	N3—C63—C62	119.5 (7)
C31—C32—C33	119.7 (5)	N3—C63—C58	121.4 (6)
C31—C32—H32A	120.1	C62—C63—C58	119.1 (7)
C33—C32—H32A	120.1	O3A—N4A—O2A	121 (2)
C37—C38—C39	121.3 (6)	O3A—N4A—O1A	120 (2)
C37—C38—H38A	119.4	O2A—N4A—O1A	119 (2)
C39—C38—H38A	119.4	O3B—N4B—O1B	121.1 (13)
C43—C44—C45	120.6 (6)	O3B—N4B—O2B	119.3 (13)
C43—C44—H44A	119.7	O1B—N4B—O2B	119.2 (14)

Symmetry code: (i) −x+2, −y, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2A···O1Bⁱⁱ	0.93	2.37	3.225 (10)	153
C33—H33A···N3ⁱⁱⁱ	0.93	2.57	3.367 (9)	145
C40—H40A···O1WA^iv	0.93	2.52	3.394 (13)	156
C51—H51A···O1B	0.93	2.51	3.430 (11)	170
C57—H57A···O1B	0.93	2.50	3.369 (13)	155

Symmetry codes: (ii) −x+1, −y, −z+1; (iii) x−1, y, z; (iv) −x+1, −y+1, −z.

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