Bis(4′-phenyl-2,2′:6′,2′′-terpyridine-κ³N,N′,N′′)copper(II) bis­(tetra­fluoro­borate)

The 4-phenyl­terpyridine ligand coordinates to the Cu^II ion in the title compound, [Cu(C₂₁H₁₅N₃)₂](BF₄)₂, as an N,N′,N′′-terdentate meridional ligand. The geometry of the Cu atom in the cation is octa­hedral. The BF₄⁻ anions are disordered.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.047
• wR factor = 0.102
• Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         B1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        B1B
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         B2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        B2B
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT703_ALERT_1_C Torsion Calc     -7.5(5), Rep     -6.7(5), Dev..       1.60 Sigma
              N25 -C26 -C32 -N31    1.555   1.555   1.555   1.555

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: X-SEED (Version 2.0; Barbour, 2001); software used to prepare material for publication: SHELXTL and enCIFer (Allen et al., 2004).

Bis(4'-phenyl-2,2':6',2''-terpyridine- κ³N,N',N'')copper(II) bis(tetrafluoroborate)

Crystal data

[Cu(C21H15N3)2](BF4)2	F(000) = 1740
Mr = 855.88	Dx = 1.506 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7974 reflections
a = 9.4054 (4) Å	θ = 2.4–24.7°
b = 12.8726 (6) Å	µ = 0.66 mm^−1
c = 31.520 (1) Å	T = 294 K
β = 98.354 (1)°	Prism, blue
V = 3775.7 (3) Å^3	0.27 × 0.16 × 0.10 mm
Z = 4

Data collection

Bruker SMART APEX CCD diffractometer	6637 independent reflections
Radiation source: fine-focus sealed tube	4253 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.056
Detector resolution: 0.661 pixels mm^-1	θmax = 25.0°, θmin = 1.7°
ω scans	h = −11→11
Absorption correction: analytical (SHELXTL; Sheldrick, 2000)	k = −15→15
Tmin = 0.849, Tmax = 0.947	l = −37→37
30307 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.102	H-atom parameters constrained
S = 0.88	w = 1/[σ^2(Fo^2) + (0.0481P)^2] where P = (Fo^2 + 2Fc^2)/3
6637 reflections	(Δ/σ)max = 0.001
624 parameters	Δρmax = 0.48 e Å^−3
476 restraints	Δρmin = −0.46 e Å^−3

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.

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. Both BF4 anions were found to be disordered over (at least) two sites with occupation factors of 0.554 (5) and 0.446 (5) for B1, F1 to F4 and 0.520 (8) and 0.480 (8) for B2, F5 to F8. A split model with restrained B-F and F-F distances was introduced applying SAME and SADI instructions (Sheldrick, 2000).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.54542 (4)	0.68410 (3)	0.618309 (13)	0.04485 (15)
N1	0.4347 (3)	0.5316 (2)	0.60549 (9)	0.0470 (7)
C2	0.3684 (3)	0.5237 (3)	0.56488 (11)	0.0424 (8)
C3	0.2764 (4)	0.4422 (3)	0.55204 (12)	0.0540 (10)
H3	0.2309	0.4379	0.5238	0.065*
C4	0.2528 (4)	0.3672 (3)	0.58155 (14)	0.0652 (11)
H4	0.1911	0.3119	0.5735	0.078*
C5	0.3213 (4)	0.3755 (3)	0.62269 (13)	0.0632 (11)
H5	0.3081	0.3255	0.6431	0.076*
C6	0.4099 (4)	0.4591 (3)	0.63327 (12)	0.0575 (10)
H6	0.4550	0.4651	0.6614	0.069*
N7	0.4801 (3)	0.6870 (2)	0.55489 (8)	0.0395 (7)
C8	0.3982 (3)	0.6094 (3)	0.53596 (10)	0.0397 (8)
C9	0.3463 (4)	0.6128 (3)	0.49283 (11)	0.0477 (9)
H9	0.2915	0.5578	0.4803	0.057*
C10	0.3742 (3)	0.6972 (3)	0.46772 (10)	0.0428 (8)
C11	0.4626 (4)	0.7749 (3)	0.48810 (11)	0.0452 (9)
H11	0.4876	0.8315	0.4724	0.054*
C12	0.5133 (3)	0.7684 (3)	0.53137 (10)	0.0400 (8)
N13	0.6268 (3)	0.8352 (2)	0.59813 (9)	0.0479 (7)
C14	0.6046 (3)	0.8488 (3)	0.55563 (11)	0.0410 (8)
C15	0.6660 (4)	0.9308 (3)	0.53645 (12)	0.0558 (10)
H15	0.6491	0.9393	0.5068	0.067*
C16	0.7529 (4)	1.0001 (3)	0.56191 (16)	0.0691 (12)
H16	0.7963	1.0551	0.5496	0.083*
C17	0.7741 (4)	0.9867 (3)	0.60517 (16)	0.0691 (12)
H17	0.8306	1.0330	0.6230	0.083*
C18	0.7102 (4)	0.9035 (3)	0.62197 (13)	0.0626 (11)
H18	0.7258	0.8941	0.6515	0.075*
C19	0.3117 (4)	0.7053 (3)	0.42204 (11)	0.0457 (9)
C20	0.3818 (4)	0.7554 (3)	0.39286 (12)	0.0638 (11)
H20	0.4719	0.7842	0.4017	0.077*
C21	0.3211 (5)	0.7638 (4)	0.35057 (13)	0.0821 (14)
H21	0.3702	0.7982	0.3312	0.099*
C22	0.1887 (5)	0.7217 (4)	0.33683 (13)	0.0739 (13)
H22	0.1483	0.7266	0.3082	0.089*
C23	0.1170 (4)	0.6726 (3)	0.36545 (13)	0.0648 (11)
H23	0.0268	0.6442	0.3563	0.078*
C24	0.1762 (4)	0.6646 (3)	0.40770 (12)	0.0574 (10)
H24	0.1252	0.6317	0.4270	0.069*
N25	0.7598 (3)	0.6280 (2)	0.62172 (9)	0.0471 (7)
C26	0.8235 (3)	0.6085 (3)	0.66205 (11)	0.0417 (8)
C27	0.9651 (4)	0.5800 (3)	0.67110 (12)	0.0537 (10)
H27	1.0065	0.5666	0.6992	0.064*
C28	1.0449 (4)	0.5714 (3)	0.63799 (14)	0.0640 (11)
H28	1.1411	0.5520	0.6434	0.077*
C29	0.9814 (4)	0.5919 (3)	0.59693 (13)	0.0627 (11)
H29	1.0337	0.5873	0.5741	0.075*
C30	0.8392 (4)	0.6194 (3)	0.59019 (12)	0.0566 (10)
H30	0.7961	0.6326	0.5623	0.068*
N31	0.6005 (3)	0.6659 (2)	0.68007 (8)	0.0396 (7)
C32	0.7291 (3)	0.6234 (3)	0.69518 (10)	0.0415 (8)
C33	0.7635 (4)	0.5995 (3)	0.73801 (11)	0.0474 (9)
H33	0.8530	0.5713	0.7482	0.057*
C34	0.6656 (4)	0.6172 (3)	0.76601 (10)	0.0439 (9)
C35	0.5336 (4)	0.6597 (3)	0.74940 (11)	0.0481 (9)
H35	0.4646	0.6712	0.7672	0.058*
C36	0.5046 (3)	0.6850 (3)	0.70659 (10)	0.0419 (8)
N37	0.3626 (3)	0.7457 (2)	0.64290 (9)	0.0439 (7)
C38	0.3713 (4)	0.7364 (3)	0.68575 (11)	0.0442 (9)
C39	0.2666 (4)	0.7742 (3)	0.70740 (12)	0.0624 (11)
H39	0.2755	0.7674	0.7370	0.075*
C40	0.1469 (4)	0.8227 (3)	0.68494 (14)	0.0674 (12)
H40	0.0749	0.8493	0.6992	0.081*
C41	0.1373 (4)	0.8305 (3)	0.64123 (14)	0.0614 (11)
H41	0.0580	0.8616	0.6251	0.074*
C42	0.2471 (4)	0.7914 (3)	0.62174 (12)	0.0544 (10)
H42	0.2402	0.7973	0.5921	0.065*
C43	0.7009 (4)	0.5958 (3)	0.81256 (11)	0.0459 (9)
C44	0.6029 (4)	0.5496 (3)	0.83529 (11)	0.0541 (10)
H44	0.5139	0.5284	0.8211	0.065*
C45	0.6368 (4)	0.5349 (3)	0.87897 (12)	0.0619 (11)
H45	0.5710	0.5026	0.8939	0.074*
C46	0.7661 (5)	0.5674 (3)	0.90053 (12)	0.0603 (11)
H46	0.7871	0.5585	0.9301	0.072*
C47	0.8642 (4)	0.6129 (3)	0.87825 (12)	0.0557 (10)
H47	0.9525	0.6347	0.8927	0.067*
C48	0.8326 (4)	0.6266 (3)	0.83457 (11)	0.0531 (10)
H48	0.9003	0.6569	0.8197	0.064*
B1	0.9926 (12)	0.7714 (10)	0.5040 (4)	0.090 (2)	0.554 (5)
F1	1.0361 (7)	0.8083 (6)	0.4683 (2)	0.103 (2)	0.554 (5)
F2	0.8507 (5)	0.7662 (4)	0.50061 (18)	0.112 (2)	0.554 (5)
F3	1.0543 (11)	0.6731 (7)	0.5103 (4)	0.140 (3)	0.554 (5)
F4	1.0406 (10)	0.8233 (8)	0.5394 (3)	0.175 (3)	0.554 (5)
B1B	1.0204 (14)	0.7777 (12)	0.5079 (4)	0.090 (3)	0.446 (5)
F1B	0.9609 (12)	0.8306 (9)	0.4730 (3)	0.139 (4)	0.446 (5)
F2B	1.1590 (7)	0.8138 (6)	0.5182 (2)	0.117 (3)	0.446 (5)
F3B	1.0093 (13)	0.6712 (9)	0.4984 (4)	0.100 (3)	0.446 (5)
F4B	0.9540 (9)	0.8039 (7)	0.5422 (3)	0.112 (3)	0.446 (5)
B2	0.2229 (15)	0.4359 (11)	0.7524 (4)	0.097 (2)	0.520 (8)
F5	0.3438 (11)	0.4012 (10)	0.7729 (4)	0.146 (4)	0.520 (8)
F6	0.2344 (11)	0.4370 (10)	0.7113 (2)	0.148 (3)	0.520 (8)
F7	0.2095 (11)	0.5317 (6)	0.7675 (3)	0.152 (3)	0.520 (8)
F8	0.1092 (10)	0.3817 (9)	0.7555 (4)	0.192 (4)	0.520 (8)
B2B	0.2121 (15)	0.4339 (11)	0.7508 (4)	0.091 (2)	0.480 (8)
F5B	0.2901 (14)	0.3736 (10)	0.7783 (3)	0.140 (4)	0.480 (8)
F6B	0.2671 (9)	0.5076 (8)	0.7278 (4)	0.139 (3)	0.480 (8)
F7B	0.1107 (11)	0.4795 (9)	0.7705 (3)	0.145 (3)	0.480 (8)
F8B	0.1466 (13)	0.3721 (7)	0.7203 (3)	0.163 (4)	0.480 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0413 (3)	0.0501 (3)	0.0434 (3)	0.0040 (2)	0.00695 (19)	0.0032 (2)
N1	0.0503 (18)	0.0461 (19)	0.0448 (18)	0.0012 (14)	0.0079 (15)	0.0041 (15)
C2	0.040 (2)	0.042 (2)	0.046 (2)	0.0016 (16)	0.0080 (17)	−0.0013 (17)
C3	0.059 (2)	0.050 (2)	0.052 (2)	−0.009 (2)	0.0062 (19)	−0.0004 (19)
C4	0.068 (3)	0.051 (3)	0.078 (3)	−0.016 (2)	0.015 (2)	0.002 (2)
C5	0.067 (3)	0.059 (3)	0.064 (3)	−0.005 (2)	0.013 (2)	0.017 (2)
C6	0.062 (3)	0.060 (3)	0.050 (2)	0.001 (2)	0.006 (2)	0.009 (2)
N7	0.0371 (15)	0.0415 (17)	0.0399 (16)	0.0031 (14)	0.0057 (13)	−0.0008 (14)
C8	0.0383 (19)	0.042 (2)	0.039 (2)	0.0011 (16)	0.0051 (16)	−0.0030 (16)
C9	0.051 (2)	0.043 (2)	0.048 (2)	0.0001 (17)	0.0020 (18)	−0.0064 (18)
C10	0.043 (2)	0.048 (2)	0.038 (2)	0.0048 (18)	0.0073 (16)	−0.0008 (17)
C11	0.050 (2)	0.045 (2)	0.042 (2)	0.0007 (17)	0.0104 (18)	0.0019 (17)
C12	0.0377 (19)	0.043 (2)	0.040 (2)	0.0027 (16)	0.0084 (16)	0.0015 (17)
N13	0.0425 (17)	0.057 (2)	0.0430 (18)	−0.0018 (14)	0.0012 (14)	−0.0043 (15)
C14	0.0337 (19)	0.042 (2)	0.048 (2)	0.0017 (16)	0.0070 (17)	−0.0018 (17)
C15	0.052 (2)	0.054 (2)	0.061 (3)	−0.004 (2)	0.007 (2)	0.003 (2)
C16	0.059 (3)	0.053 (3)	0.096 (4)	−0.015 (2)	0.012 (3)	−0.002 (2)
C17	0.049 (3)	0.066 (3)	0.089 (4)	−0.006 (2)	0.000 (2)	−0.020 (3)
C18	0.050 (2)	0.077 (3)	0.058 (3)	0.003 (2)	−0.001 (2)	−0.015 (2)
C19	0.052 (2)	0.044 (2)	0.041 (2)	0.0051 (18)	0.0084 (18)	−0.0020 (16)
C20	0.061 (3)	0.084 (3)	0.047 (2)	−0.003 (2)	0.012 (2)	−0.005 (2)
C21	0.087 (4)	0.119 (4)	0.043 (3)	−0.012 (3)	0.018 (2)	0.005 (3)
C22	0.086 (3)	0.093 (4)	0.039 (2)	0.007 (3)	−0.003 (2)	−0.002 (2)
C23	0.069 (3)	0.065 (3)	0.055 (3)	−0.006 (2)	−0.008 (2)	0.000 (2)
C24	0.067 (3)	0.055 (3)	0.047 (2)	−0.005 (2)	0.000 (2)	0.0034 (19)
N25	0.0433 (17)	0.0543 (19)	0.0443 (18)	0.0019 (15)	0.0081 (15)	0.0021 (15)
C26	0.038 (2)	0.042 (2)	0.046 (2)	0.0026 (16)	0.0061 (17)	0.0014 (16)
C27	0.043 (2)	0.061 (3)	0.058 (2)	0.0071 (19)	0.0088 (19)	0.0050 (19)
C28	0.044 (2)	0.069 (3)	0.083 (3)	0.011 (2)	0.020 (2)	0.010 (2)
C29	0.063 (3)	0.063 (3)	0.069 (3)	0.003 (2)	0.032 (2)	0.002 (2)
C30	0.060 (3)	0.058 (3)	0.054 (2)	−0.002 (2)	0.016 (2)	0.002 (2)
N31	0.0346 (15)	0.0455 (18)	0.0381 (16)	0.0021 (13)	0.0026 (13)	0.0001 (13)
C32	0.039 (2)	0.042 (2)	0.042 (2)	0.0022 (16)	0.0011 (17)	0.0010 (16)
C33	0.038 (2)	0.052 (2)	0.050 (2)	0.0075 (17)	−0.0021 (18)	0.0008 (18)
C34	0.043 (2)	0.048 (2)	0.040 (2)	0.0013 (17)	0.0033 (17)	−0.0015 (17)
C35	0.043 (2)	0.060 (3)	0.041 (2)	0.0061 (18)	0.0067 (17)	−0.0017 (18)
C36	0.0397 (19)	0.047 (2)	0.039 (2)	0.0051 (17)	0.0053 (16)	−0.0019 (17)
N37	0.0417 (17)	0.0494 (18)	0.0394 (18)	0.0016 (14)	0.0016 (14)	0.0029 (14)
C38	0.039 (2)	0.050 (2)	0.043 (2)	0.0033 (17)	0.0067 (17)	0.0018 (17)
C39	0.054 (2)	0.085 (3)	0.050 (2)	0.018 (2)	0.013 (2)	0.005 (2)
C40	0.049 (2)	0.077 (3)	0.079 (3)	0.018 (2)	0.017 (2)	0.000 (2)
C41	0.044 (2)	0.058 (3)	0.079 (3)	0.0080 (19)	−0.002 (2)	0.010 (2)
C42	0.054 (2)	0.055 (3)	0.051 (2)	−0.002 (2)	−0.006 (2)	0.0072 (18)
C43	0.049 (2)	0.047 (2)	0.040 (2)	0.0069 (18)	0.0026 (18)	−0.0019 (17)
C44	0.047 (2)	0.062 (3)	0.052 (2)	0.0018 (19)	0.0019 (19)	0.003 (2)
C45	0.064 (3)	0.071 (3)	0.052 (3)	0.003 (2)	0.012 (2)	0.011 (2)
C46	0.073 (3)	0.065 (3)	0.041 (2)	0.018 (2)	0.001 (2)	0.000 (2)
C47	0.054 (2)	0.061 (3)	0.048 (2)	0.008 (2)	−0.006 (2)	−0.007 (2)
C48	0.049 (2)	0.058 (2)	0.050 (2)	0.0020 (19)	0.0044 (19)	−0.0026 (19)
B1	0.091 (4)	0.124 (5)	0.055 (4)	0.027 (5)	0.007 (4)	0.019 (4)
F1	0.101 (5)	0.118 (5)	0.093 (4)	0.015 (4)	0.029 (4)	0.047 (3)
F2	0.084 (3)	0.139 (5)	0.117 (4)	0.004 (3)	0.033 (3)	−0.034 (3)
F3	0.148 (8)	0.162 (5)	0.120 (7)	0.077 (5)	0.058 (6)	0.084 (4)
F4	0.167 (8)	0.243 (7)	0.096 (4)	−0.016 (7)	−0.046 (5)	−0.033 (5)
B1B	0.086 (5)	0.124 (5)	0.057 (5)	0.015 (5)	0.005 (4)	0.018 (5)
F1B	0.158 (8)	0.154 (6)	0.086 (5)	0.019 (7)	−0.042 (5)	0.046 (5)
F2B	0.067 (4)	0.185 (6)	0.098 (5)	0.008 (4)	0.009 (3)	−0.033 (4)
F3B	0.098 (6)	0.124 (4)	0.071 (5)	0.006 (4)	−0.011 (4)	0.012 (4)
F4B	0.103 (6)	0.132 (6)	0.115 (5)	0.025 (5)	0.056 (5)	0.020 (4)
B2	0.101 (5)	0.119 (5)	0.073 (4)	0.006 (5)	0.017 (5)	0.023 (5)
F5	0.128 (5)	0.157 (7)	0.139 (7)	0.030 (5)	−0.030 (5)	0.016 (6)
F6	0.163 (7)	0.213 (9)	0.075 (4)	0.030 (7)	0.043 (4)	0.018 (5)
F7	0.178 (7)	0.127 (5)	0.152 (6)	0.025 (5)	0.030 (6)	−0.011 (5)
F8	0.156 (5)	0.234 (8)	0.204 (8)	−0.078 (6)	0.086 (6)	−0.013 (7)
B2B	0.097 (6)	0.115 (6)	0.058 (5)	0.012 (4)	0.007 (4)	0.021 (4)
F5B	0.206 (9)	0.141 (7)	0.065 (4)	0.091 (7)	−0.005 (5)	0.025 (4)
F6B	0.113 (5)	0.156 (7)	0.147 (7)	−0.024 (5)	0.012 (5)	0.060 (5)
F7B	0.133 (6)	0.165 (8)	0.150 (6)	0.051 (6)	0.064 (5)	0.033 (5)
F8B	0.186 (8)	0.166 (7)	0.121 (7)	−0.037 (5)	−0.037 (6)	−0.020 (5)

Geometric parameters (Å, º)

Cu1—N31	1.954 (3)	C27—H27	0.9300
Cu1—N7	2.004 (3)	C28—C29	1.370 (5)
Cu1—N25	2.130 (3)	C28—H28	0.9300
Cu1—N37	2.139 (3)	C29—C30	1.370 (5)
Cu1—N13	2.217 (3)	C29—H29	0.9300
Cu1—N1	2.231 (3)	C30—H30	0.9300
N1—C6	1.324 (4)	N31—C36	1.338 (4)
N1—C2	1.344 (4)	N31—C32	1.349 (4)
C2—C3	1.383 (5)	C32—C33	1.377 (4)
C2—C8	1.483 (4)	C33—C34	1.384 (4)
C3—C4	1.380 (5)	C33—H33	0.9300
C3—H3	0.9300	C34—C35	1.388 (4)
C4—C5	1.366 (5)	C34—C43	1.482 (4)
C4—H4	0.9300	C35—C36	1.376 (4)
C5—C6	1.372 (5)	C35—H35	0.9300
C5—H5	0.9300	C36—C38	1.484 (4)
C6—H6	0.9300	N37—C42	1.327 (4)
N7—C12	1.346 (4)	N37—C38	1.346 (4)
N7—C8	1.347 (4)	C38—C39	1.366 (5)
C8—C9	1.377 (4)	C39—C40	1.389 (5)
C9—C10	1.391 (4)	C39—H39	0.9300
C9—H9	0.9300	C40—C41	1.371 (5)
C10—C11	1.396 (4)	C40—H40	0.9300
C10—C19	1.478 (4)	C41—C42	1.371 (5)
C11—C12	1.380 (4)	C41—H41	0.9300
C11—H11	0.9300	C42—H42	0.9300
C12—C14	1.484 (4)	C43—C44	1.381 (4)
N13—C18	1.334 (4)	C43—C48	1.387 (5)
N13—C14	1.337 (4)	C44—C45	1.380 (5)
C14—C15	1.384 (5)	C44—H44	0.9300
C15—C16	1.384 (5)	C45—C46	1.369 (5)
C15—H15	0.9300	C45—H45	0.9300
C16—C17	1.360 (5)	C46—C47	1.371 (5)
C16—H16	0.9300	C46—H46	0.9300
C17—C18	1.373 (5)	C47—C48	1.377 (4)
C17—H17	0.9300	C47—H47	0.9300
C18—H18	0.9300	C48—H48	0.9300
C19—C20	1.368 (5)	B1—F4	1.324 (11)
C19—C24	1.392 (5)	B1—F2	1.325 (11)
C20—C21	1.376 (5)	B1—F1	1.339 (11)
C20—H20	0.9300	B1—F3	1.394 (12)
C21—C22	1.369 (6)	B1B—F1B	1.345 (13)
C21—H21	0.9300	B1B—F4B	1.366 (13)
C22—C23	1.358 (5)	B1B—F2B	1.377 (13)
C22—H22	0.9300	B1B—F3B	1.404 (13)
C23—C24	1.371 (5)	B2—F8	1.292 (12)
C23—H23	0.9300	B2—F5	1.304 (12)
C24—H24	0.9300	B2—F6	1.315 (12)
N25—C30	1.332 (4)	B2—F7	1.334 (13)
N25—C26	1.347 (4)	B2B—F5B	1.306 (12)
C26—C27	1.371 (4)	B2B—F8B	1.329 (13)
C26—C32	1.478 (4)	B2B—F6B	1.342 (13)
C27—C28	1.376 (5)	B2B—F7B	1.345 (13)
N31—Cu1—N7	173.76 (11)	C27—C26—C32	123.6 (3)
N31—Cu1—N25	78.29 (11)	C26—C27—C28	119.0 (4)
N7—Cu1—N25	101.97 (10)	C26—C27—H27	120.5
N31—Cu1—N37	78.13 (10)	C28—C27—H27	120.5
N7—Cu1—N37	102.03 (10)	C29—C28—C27	119.3 (4)
N25—Cu1—N37	155.87 (11)	C29—C28—H28	120.3
N31—Cu1—N13	109.75 (11)	C27—C28—H28	120.3
N7—Cu1—N13	76.47 (11)	C30—C29—C28	118.6 (4)
N25—Cu1—N13	87.02 (11)	C30—C29—H29	120.7
N37—Cu1—N13	96.19 (10)	C28—C29—H29	120.7
N31—Cu1—N1	97.15 (11)	N25—C30—C29	123.1 (4)
N7—Cu1—N1	76.61 (11)	N25—C30—H30	118.4
N25—Cu1—N1	97.15 (10)	C29—C30—H30	118.4
N37—Cu1—N1	90.76 (10)	C36—N31—C32	120.3 (3)
N13—Cu1—N1	153.05 (11)	C36—N31—Cu1	119.7 (2)
C6—N1—C2	118.3 (3)	C32—N31—Cu1	119.6 (2)
C6—N1—Cu1	128.5 (3)	N31—C32—C33	120.5 (3)
C2—N1—Cu1	112.3 (2)	N31—C32—C26	113.7 (3)
N1—C2—C3	121.4 (3)	C33—C32—C26	125.7 (3)
N1—C2—C8	115.2 (3)	C32—C33—C34	120.3 (3)
C3—C2—C8	123.4 (3)	C32—C33—H33	119.8
C4—C3—C2	119.2 (4)	C34—C33—H33	119.8
C4—C3—H3	120.4	C33—C34—C35	117.8 (3)
C2—C3—H3	120.4	C33—C34—C43	121.8 (3)
C5—C4—C3	119.1 (4)	C35—C34—C43	120.4 (3)
C5—C4—H4	120.5	C36—C35—C34	120.1 (3)
C3—C4—H4	120.5	C36—C35—H35	119.9
C4—C5—C6	118.6 (4)	C34—C35—H35	119.9
C4—C5—H5	120.7	N31—C36—C35	120.9 (3)
C6—C5—H5	120.7	N31—C36—C38	114.1 (3)
N1—C6—C5	123.5 (4)	C35—C36—C38	125.0 (3)
N1—C6—H6	118.3	C42—N37—C38	118.0 (3)
C5—C6—H6	118.3	C42—N37—Cu1	128.7 (2)
C12—N7—C8	119.8 (3)	C38—N37—Cu1	113.3 (2)
C12—N7—Cu1	120.1 (2)	N37—C38—C39	121.8 (3)
C8—N7—Cu1	120.0 (2)	N37—C38—C36	114.1 (3)
N7—C8—C9	120.8 (3)	C39—C38—C36	124.1 (3)
N7—C8—C2	115.2 (3)	C38—C39—C40	119.7 (4)
C9—C8—C2	124.0 (3)	C38—C39—H39	120.2
C8—C9—C10	121.2 (3)	C40—C39—H39	120.2
C8—C9—H9	119.4	C41—C40—C39	118.4 (4)
C10—C9—H9	119.4	C41—C40—H40	120.8
C9—C10—C11	116.5 (3)	C39—C40—H40	120.8
C9—C10—C19	121.9 (3)	C40—C41—C42	118.7 (3)
C11—C10—C19	121.6 (3)	C40—C41—H41	120.7
C12—C11—C10	120.6 (3)	C42—C41—H41	120.7
C12—C11—H11	119.7	N37—C42—C41	123.5 (4)
C10—C11—H11	119.7	N37—C42—H42	118.2
N7—C12—C11	121.1 (3)	C41—C42—H42	118.2
N7—C12—C14	115.0 (3)	C44—C43—C48	118.6 (3)
C11—C12—C14	123.9 (3)	C44—C43—C34	121.5 (3)
C18—N13—C14	118.2 (3)	C48—C43—C34	119.8 (3)
C18—N13—Cu1	128.0 (3)	C45—C44—C43	120.1 (3)
C14—N13—Cu1	113.1 (2)	C45—C44—H44	120.0
N13—C14—C15	121.5 (3)	C43—C44—H44	120.0
N13—C14—C12	114.8 (3)	C46—C45—C44	120.9 (4)
C15—C14—C12	123.6 (3)	C46—C45—H45	119.6
C14—C15—C16	119.1 (4)	C44—C45—H45	119.6
C14—C15—H15	120.4	C45—C46—C47	119.5 (4)
C16—C15—H15	120.4	C45—C46—H46	120.3
C17—C16—C15	119.2 (4)	C47—C46—H46	120.3
C17—C16—H16	120.4	C46—C47—C48	120.3 (4)
C15—C16—H16	120.4	C46—C47—H47	119.9
C16—C17—C18	118.5 (4)	C48—C47—H47	119.9
C16—C17—H17	120.8	C47—C48—C43	120.7 (4)
C18—C17—H17	120.8	C47—C48—H48	119.6
N13—C18—C17	123.5 (4)	C43—C48—H48	119.6
N13—C18—H18	118.3	F4—B1—F2	108.0 (9)
C17—C18—H18	118.3	F4—B1—F1	115.0 (11)
C20—C19—C24	117.8 (3)	F2—B1—F1	112.2 (9)
C20—C19—C10	121.7 (3)	F4—B1—F3	104.7 (9)
C24—C19—C10	120.4 (3)	F2—B1—F3	111.1 (10)
C19—C20—C21	121.0 (4)	F1—B1—F3	105.7 (9)
C19—C20—H20	119.5	F1B—B1B—F4B	109.8 (12)
C21—C20—H20	119.5	F1B—B1B—F2B	106.8 (11)
C22—C21—C20	120.4 (4)	F4B—B1B—F2B	104.8 (10)
C22—C21—H21	119.8	F1B—B1B—F3B	108.1 (11)
C20—C21—H21	119.8	F4B—B1B—F3B	112.3 (12)
C23—C22—C21	119.4 (4)	F2B—B1B—F3B	114.7 (11)
C23—C22—H22	120.3	F8—B2—F5	116.6 (12)
C21—C22—H22	120.3	F8—B2—F6	105.5 (11)
C22—C23—C24	120.6 (4)	F5—B2—F6	107.6 (11)
C22—C23—H23	119.7	F8—B2—F7	110.5 (11)
C24—C23—H23	119.7	F5—B2—F7	105.1 (11)
C23—C24—C19	120.7 (4)	F6—B2—F7	111.6 (11)
C23—C24—H24	119.6	F5B—B2B—F8B	106.3 (12)
C19—C24—H24	119.6	F5B—B2B—F6B	123.7 (13)
C30—N25—C26	117.9 (3)	F8B—B2B—F6B	102.0 (10)
C30—N25—Cu1	128.3 (3)	F5B—B2B—F7B	108.7 (11)
C26—N25—Cu1	113.5 (2)	F8B—B2B—F7B	108.0 (12)
N25—C26—C27	122.1 (3)	F6B—B2B—F7B	107.2 (11)
N25—C26—C32	114.4 (3)
N1—C2—C8—N7	−4.1 (5)	N25—C26—C32—N31	−7.5 (5)
N7—C12—C14—N13	−7.4 (5)	N31—C36—C38—N37	6.1 (5)