The structures of two scorpionates: thallium tetra­kis­(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetra­kis­(3-cyclo­propyl-1H-pyrazol-1-yl)borate

The introduction of poly(1H-pyrazol­yl)borate anions, better known as scor­pion­ates, as negatively charged ligands for a great diversity of metal cations has had a tremendous influence in coordination chemistry. The structures of two salts of tetra­kis­pyrazolylborate, namely [tetra­kis­(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I), [Tl(C₃₆H₂₈BN₈)], and catena-poly[potassium-[[mu]₂-tetra­kis­(3-cyclo­propyl-1H-pyrazol-1-yl)borato]], [K(C₂₄H₂₈BN₈)]_n, have been determined at 296 K in the monoclinic P2₁/c and C2/c space groups, respectively. In their crystal structures, the thallium salt presents discrete mol­ecular motifs, while the potassium salt shows infinite polymeric chains. The ¹³C and ¹⁵N CPMAS (cross polarization magic angle spinning) NMR spectra of these compounds were recorded and the chemical shifts compared with theoretically calculated ones at the GIAO/B3LYP/6-311++G(d,p) level. Both techniques are complementary and mutually consistent.

Computing details

For both compounds, data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SIR2014 (Burla et al., 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2008) and ORTEP-3 for Windows (Farrugia , 2012).

(comp1) [Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)

Crystal data

[Tl(C36H28BN8)]	F(000) = 1544
Mr = 787.85	Dx = 1.61 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54178 Å
Hall symbol: -P 2ybc	Cell parameters from 9879 reflections
a = 9.9552 (6) Å	θ = 3.6–74.3°
b = 13.1693 (8) Å	µ = 9.86 mm^−1
c = 24.7993 (14) Å	T = 296 K
β = 91.463 (2)°	Prism, colourless
V = 3250.2 (3) Å^3	0.06 × 0.02 × 0.02 mm
Z = 4

Data collection

Bruker APEXII CCD diffractometer	5748 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.045
Absorption correction: multi-scan (SADABS; Bruker, 2013)	θmax = 74.5°, θmin = 3.6°
Tmin = 0.218, Tmax = 0.754	h = −12→12
45124 measured reflections	k = −16→16
6614 independent reflections	l = −30→30

Refinement

Refinement on F^2	28 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.072	w = 1/[σ^2(Fo^2) + (0.0358P)^2 + 1.7721P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.003
6614 reflections	Δρmax = 0.42 e Å^−3
470 parameters	Δρmin = −1.27 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Tl1	0.14310 (2)	0.04696 (2)	0.13345 (2)	0.05693 (6)
B1	0.0505 (3)	0.1455 (3)	0.26229 (12)	0.0426 (7)
N1	−0.0280 (2)	0.14475 (18)	0.35851 (9)	0.0439 (5)
N2	0.0314 (2)	0.19608 (19)	0.31732 (9)	0.0442 (5)
C1	0.0931 (3)	0.2809 (3)	0.33641 (13)	0.0555 (8)
H1	0.1411	0.3272	0.3161	0.067*
C2	0.0728 (4)	0.2868 (3)	0.39028 (13)	0.0589 (8)
H2	0.1027	0.3373	0.4139	0.071*
C3	−0.0029 (3)	0.2005 (2)	0.40278 (11)	0.0452 (6)
C4	−0.0498 (3)	0.1690 (2)	0.45605 (11)	0.0484 (7)
C5	−0.1287 (5)	0.0862 (4)	0.46254 (16)	0.0809 (12)
H5	−0.1581	0.0498	0.4324	0.097*
C6	−0.1662 (6)	0.0548 (4)	0.5134 (2)	0.0971 (16)
H6	−0.2172	−0.0039	0.517	0.117*
C7	−0.1289 (5)	0.1093 (4)	0.55790 (16)	0.0828 (13)
H7	−0.1568	0.0898	0.5919	0.099*
C8	−0.0515 (6)	0.1914 (4)	0.55210 (15)	0.0964 (16)
H8	−0.0243	0.2283	0.5825	0.116*
C9	−0.0113 (5)	0.2225 (3)	0.50173 (14)	0.0821 (13)
H9	0.0423	0.28	0.4986	0.098*
N1A	−0.0851 (3)	0.0801 (2)	0.18346 (9)	0.0472 (6)
N2A	−0.0821 (2)	0.10520 (19)	0.23705 (9)	0.0442 (5)
C1A	−0.2042 (3)	0.0907 (3)	0.25772 (13)	0.0523 (7)
H1A	−0.2273	0.103	0.2932	0.063*
C2A	−0.2885 (3)	0.0548 (3)	0.21775 (14)	0.0559 (8)
H2A	−0.3787	0.0376	0.2206	0.067*
C3A	−0.2107 (3)	0.0495 (2)	0.17183 (12)	0.0462 (7)
C4A	−0.2507 (3)	0.0167 (2)	0.11696 (12)	0.0494 (7)
C5A	−0.1837 (4)	0.0510 (3)	0.07217 (14)	0.0622 (9)
H5A	−0.1131	0.0968	0.0765	0.075*
C6A	−0.2211 (4)	0.0177 (4)	0.02101 (15)	0.0776 (11)
H6A	−0.1749	0.0409	−0.0087	0.093*
C7A	−0.3251 (5)	−0.0487 (4)	0.01375 (17)	0.0845 (13)
H7A	−0.3494	−0.0711	−0.0207	0.101*
C8A	−0.3933 (4)	−0.0823 (4)	0.05747 (17)	0.0779 (11)
H8A	−0.4642	−0.1277	0.0526	0.093*
C9A	−0.3582 (4)	−0.0494 (3)	0.10894 (15)	0.0619 (9)
H9A	−0.4066	−0.0716	0.1382	0.074*
N1B	0.1877 (2)	−0.00706 (19)	0.23031 (9)	0.0421 (5)
N2B	0.1539 (2)	0.05854 (17)	0.27058 (9)	0.0420 (5)
C1B	0.2282 (3)	0.0377 (2)	0.31547 (12)	0.0501 (7)
H1B	0.2235	0.0717	0.3482	0.06*
C2B	0.3117 (3)	−0.0417 (3)	0.30479 (13)	0.0551 (8)
H2B	0.3737	−0.072	0.3284	0.066*
C3B	0.2844 (3)	−0.0680 (2)	0.25089 (12)	0.0442 (6)
C4B	0.3480 (3)	−0.1468 (2)	0.21797 (12)	0.0452 (6)
C5B	0.2896 (3)	−0.1823 (2)	0.17041 (14)	0.0528 (7)
H5B	0.2059	−0.1576	0.1592	0.063*
C6B	0.3536 (4)	−0.2541 (3)	0.13897 (15)	0.0621 (9)
H6B	0.3145	−0.2756	0.1065	0.075*
C7B	0.4759 (4)	−0.2932 (3)	0.15651 (17)	0.0705 (10)
H7B	0.5193	−0.3414	0.1358	0.085*
C8B	0.5335 (4)	−0.2610 (3)	0.20452 (17)	0.0704 (10)
H8B	0.6142	−0.2894	0.2168	0.084*
C9B	0.4720 (3)	−0.1867 (3)	0.23473 (14)	0.0587 (8)
H9B	0.5136	−0.1633	0.2664	0.07*
N1C	0.2122 (2)	0.20837 (19)	0.19175 (10)	0.0464 (5)
N2C	0.1052 (2)	0.22658 (19)	0.22339 (9)	0.0443 (5)
C1C	0.0520 (4)	0.3186 (2)	0.21191 (14)	0.0563 (8)
H1C	−0.0226	0.347	0.228	0.068*
C2C	0.1258 (4)	0.3627 (3)	0.17292 (14)	0.0599 (8)
H2C	0.1124	0.4262	0.1573	0.072*
C3C	0.2261 (3)	0.2923 (2)	0.16144 (13)	0.0526 (7)
C4C	0.3363 (12)	0.3032 (13)	0.1237 (4)	0.064 (5)	0.397 (18)
C5C	0.422 (2)	0.226 (2)	0.1133 (8)	0.059 (5)	0.397 (18)
H5C	0.4134	0.1643	0.1307	0.071*	0.397 (18)
C6C	0.525 (2)	0.2413 (19)	0.0756 (9)	0.069 (5)	0.397 (18)
H6C	0.5829	0.1888	0.0673	0.083*	0.397 (18)
C7C	0.5359 (18)	0.3295 (17)	0.0528 (8)	0.092 (6)	0.397 (18)
H7C	0.6045	0.3394	0.0286	0.11*	0.397 (18)
C8C	0.4540 (14)	0.4057 (18)	0.0626 (8)	0.110 (7)	0.397 (18)
H8C	0.4636	0.4671	0.0446	0.132*	0.397 (18)
C9C	0.3533 (12)	0.3942 (14)	0.1000 (8)	0.087 (6)	0.397 (18)
H9C	0.2984	0.4487	0.1085	0.104*	0.397 (18)
C4D	0.3282 (10)	0.2899 (8)	0.1192 (4)	0.064 (3)	0.603 (18)
C5D	0.4437 (15)	0.2330 (12)	0.1254 (6)	0.058 (3)	0.603 (18)
H5D	0.4574	0.196	0.157	0.069*	0.603 (18)
C6D	0.539 (2)	0.2290 (13)	0.0867 (8)	0.082 (4)	0.603 (18)
H6D	0.6148	0.1886	0.0922	0.098*	0.603 (18)
C7D	0.5227 (14)	0.2870 (9)	0.0373 (5)	0.080 (3)	0.603 (18)
H7D	0.5882	0.2864	0.0113	0.096*	0.603 (18)
C8D	0.4087 (13)	0.3422 (10)	0.0305 (5)	0.108 (5)	0.603 (18)
H8D	0.3953	0.3794	−0.0011	0.13*	0.603 (18)
C9D	0.3122 (12)	0.3443 (9)	0.0691 (5)	0.091 (4)	0.603 (18)
H9D	0.2344	0.3819	0.0627	0.109*	0.603 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tl1	0.07118 (10)	0.06286 (10)	0.03707 (8)	0.00501 (6)	0.00786 (6)	−0.00129 (5)
B1	0.0456 (16)	0.0458 (17)	0.0367 (14)	0.0003 (14)	0.0067 (12)	−0.0027 (13)
N1	0.0494 (13)	0.0463 (13)	0.0363 (11)	−0.0030 (11)	0.0051 (9)	−0.0047 (10)
N2	0.0484 (13)	0.0464 (13)	0.0380 (11)	−0.0046 (11)	0.0058 (9)	−0.0057 (10)
C1	0.0639 (19)	0.0528 (18)	0.0498 (16)	−0.0143 (16)	0.0055 (14)	−0.0040 (14)
C2	0.071 (2)	0.059 (2)	0.0467 (16)	−0.0150 (17)	0.0038 (14)	−0.0147 (14)
C3	0.0479 (15)	0.0490 (16)	0.0386 (14)	−0.0007 (13)	0.0009 (11)	−0.0046 (12)
C4	0.0531 (16)	0.0540 (18)	0.0380 (14)	0.0051 (14)	0.0019 (12)	−0.0029 (12)
C5	0.103 (3)	0.094 (3)	0.0460 (19)	−0.033 (3)	0.0108 (19)	−0.0048 (19)
C6	0.112 (4)	0.119 (4)	0.060 (3)	−0.038 (3)	0.017 (2)	0.013 (2)
C7	0.107 (3)	0.094 (3)	0.048 (2)	0.016 (3)	0.018 (2)	0.011 (2)
C8	0.174 (5)	0.079 (3)	0.0362 (18)	0.007 (3)	0.003 (2)	−0.0063 (18)
C9	0.141 (4)	0.064 (2)	0.0409 (17)	−0.012 (3)	−0.002 (2)	−0.0039 (17)
N1A	0.0525 (14)	0.0545 (14)	0.0348 (12)	0.0006 (12)	0.0017 (10)	−0.0046 (10)
N2A	0.0484 (13)	0.0489 (14)	0.0355 (11)	0.0019 (11)	0.0035 (9)	−0.0043 (10)
C1A	0.0491 (16)	0.0642 (19)	0.0441 (15)	−0.0030 (15)	0.0110 (12)	−0.0087 (14)
C2A	0.0460 (16)	0.073 (2)	0.0489 (17)	−0.0018 (15)	0.0049 (13)	−0.0057 (15)
C3A	0.0533 (16)	0.0450 (16)	0.0401 (15)	0.0040 (13)	−0.0026 (12)	−0.0006 (12)
C4A	0.0553 (17)	0.0519 (17)	0.0408 (15)	0.0071 (14)	−0.0044 (12)	−0.0007 (13)
C5A	0.064 (2)	0.077 (2)	0.0451 (17)	−0.0010 (18)	−0.0044 (14)	0.0051 (15)
C6A	0.081 (3)	0.112 (3)	0.0392 (17)	0.005 (3)	−0.0019 (16)	0.0031 (19)
C7A	0.088 (3)	0.117 (4)	0.048 (2)	−0.003 (3)	−0.0152 (19)	−0.012 (2)
C8A	0.078 (3)	0.093 (3)	0.062 (2)	−0.012 (2)	−0.0157 (19)	−0.010 (2)
C9A	0.065 (2)	0.071 (2)	0.0488 (18)	−0.0037 (17)	−0.0073 (15)	−0.0019 (15)
N1B	0.0445 (12)	0.0427 (12)	0.0392 (12)	0.0030 (10)	0.0050 (9)	−0.0002 (10)
N2B	0.0473 (13)	0.0441 (13)	0.0348 (11)	−0.0008 (10)	0.0043 (9)	−0.0007 (9)
C1B	0.0527 (17)	0.0601 (19)	0.0375 (14)	−0.0016 (15)	0.0009 (12)	0.0020 (12)
C2B	0.0549 (18)	0.066 (2)	0.0447 (16)	0.0078 (16)	−0.0024 (13)	0.0067 (14)
C3B	0.0407 (14)	0.0472 (16)	0.0450 (15)	−0.0044 (12)	0.0056 (11)	0.0059 (12)
C4B	0.0409 (14)	0.0444 (15)	0.0507 (15)	−0.0008 (12)	0.0085 (11)	0.0068 (12)
C5B	0.0443 (16)	0.0493 (17)	0.0647 (19)	0.0016 (14)	0.0018 (14)	−0.0023 (15)
C6B	0.060 (2)	0.064 (2)	0.063 (2)	−0.0008 (17)	0.0062 (15)	−0.0111 (16)
C7B	0.061 (2)	0.068 (2)	0.084 (3)	0.0122 (18)	0.0167 (18)	−0.013 (2)
C8B	0.0521 (19)	0.078 (3)	0.081 (2)	0.0204 (18)	0.0037 (17)	−0.004 (2)
C9B	0.0499 (17)	0.066 (2)	0.0597 (18)	0.0075 (16)	−0.0015 (14)	0.0029 (16)
N1C	0.0442 (13)	0.0448 (13)	0.0506 (13)	0.0022 (11)	0.0089 (10)	0.0061 (11)
N2C	0.0475 (13)	0.0446 (13)	0.0410 (12)	0.0037 (11)	0.0069 (10)	0.0009 (10)
C1C	0.0631 (19)	0.0504 (18)	0.0558 (18)	0.0138 (16)	0.0107 (15)	0.0041 (14)
C2C	0.067 (2)	0.0494 (18)	0.0632 (19)	0.0087 (16)	0.0083 (16)	0.0136 (16)
C3C	0.0474 (16)	0.0499 (17)	0.0607 (18)	0.0003 (14)	0.0059 (13)	0.0127 (14)
C4C	0.049 (9)	0.072 (10)	0.070 (10)	−0.005 (8)	−0.007 (7)	0.042 (7)
C5C	0.051 (7)	0.074 (8)	0.052 (9)	−0.009 (6)	0.001 (6)	0.000 (6)
C6C	0.049 (7)	0.090 (10)	0.071 (9)	0.004 (7)	0.023 (6)	0.009 (7)
C7C	0.062 (7)	0.128 (18)	0.087 (12)	−0.018 (11)	0.018 (7)	0.022 (11)
C8C	0.089 (9)	0.127 (15)	0.115 (14)	−0.011 (10)	0.030 (8)	0.063 (13)
C9C	0.075 (7)	0.090 (10)	0.097 (11)	0.013 (7)	0.025 (7)	0.049 (9)
C4D	0.058 (7)	0.052 (5)	0.083 (7)	0.000 (5)	0.028 (5)	0.014 (5)
C5D	0.055 (6)	0.069 (5)	0.049 (5)	0.008 (4)	0.006 (4)	0.008 (4)
C6D	0.077 (7)	0.084 (6)	0.085 (7)	0.018 (5)	0.016 (5)	0.020 (5)
C7D	0.085 (7)	0.072 (6)	0.087 (7)	−0.004 (5)	0.050 (5)	0.002 (5)
C8D	0.115 (8)	0.118 (9)	0.095 (7)	0.031 (7)	0.055 (6)	0.059 (7)
C9D	0.089 (6)	0.093 (7)	0.092 (7)	0.032 (6)	0.045 (5)	0.042 (6)

Geometric parameters (Å, º)

Tl1—N1B	2.533 (2)	C1B—C2B	1.365 (5)
Tl1—N1C	2.652 (3)	C1B—H1B	0.93
Tl1—N1A	2.652 (3)	C2B—C3B	1.401 (4)
B1—N2	1.535 (4)	C2B—H2B	0.93
B1—N2A	1.541 (4)	C3B—C4B	1.473 (4)
B1—N2C	1.547 (4)	C4B—C5B	1.383 (4)
B1—N2B	1.550 (4)	C4B—C9B	1.396 (4)
N1—C3	1.339 (4)	C5B—C6B	1.391 (5)
N1—N2	1.371 (3)	C5B—H5B	0.93
N2—C1	1.354 (4)	C6B—C7B	1.382 (5)
C1—C2	1.358 (4)	C6B—H6B	0.93
C1—H1	0.93	C7B—C8B	1.375 (6)
C2—C3	1.402 (5)	C7B—H7B	0.93
C2—H2	0.93	C8B—C9B	1.384 (5)
C3—C4	1.472 (4)	C8B—H8B	0.93
C4—C5	1.355 (5)	C9B—H9B	0.93
C4—C9	1.380 (5)	N1C—C3C	1.346 (4)
C5—C6	1.387 (6)	N1C—N2C	1.360 (3)
C5—H5	0.93	N2C—C1C	1.350 (4)
C6—C7	1.361 (7)	C1C—C2C	1.360 (5)
C6—H6	0.93	C1C—H1C	0.93
C7—C8	1.338 (7)	C2C—C3C	1.398 (5)
C7—H7	0.93	C2C—H2C	0.93
C8—C9	1.384 (5)	C3C—C4C	1.467 (13)
C8—H8	0.93	C3C—C4D	1.479 (9)
C9—H9	0.93	C4C—C9C	1.348 (18)
N1A—C3A	1.339 (4)	C4C—C5C	1.35 (2)
N1A—N2A	1.369 (3)	C5C—C6C	1.42 (2)
N2A—C1A	1.344 (4)	C5C—H5C	0.93
C1A—C2A	1.367 (5)	C6C—C7C	1.30 (2)
C1A—H1A	0.93	C6C—H6C	0.93
C2A—C3A	1.395 (4)	C7C—C8C	1.32 (2)
C2A—H2A	0.93	C7C—H7C	0.93
C3A—C4A	1.473 (4)	C8C—C9C	1.390 (16)
C4A—C5A	1.386 (5)	C8C—H8C	0.93
C4A—C9A	1.390 (5)	C9C—H9C	0.93
C5A—C6A	1.385 (5)	C4D—C5D	1.378 (15)
C5A—H5A	0.93	C4D—C9D	1.438 (15)
C6A—C7A	1.364 (6)	C5D—C6D	1.366 (17)
C6A—H6A	0.93	C5D—H5D	0.93
C7A—C8A	1.367 (6)	C6D—C7D	1.450 (19)
C7A—H7A	0.93	C6D—H6D	0.93
C8A—C9A	1.384 (5)	C7D—C8D	1.355 (15)
C8A—H8A	0.93	C7D—H7D	0.93
C9A—H9A	0.93	C8D—C9D	1.374 (10)
N1B—C3B	1.344 (4)	C8D—H8D	0.93
N1B—N2B	1.369 (3)	C9D—H9D	0.93
N2B—C1B	1.349 (4)
N1B—Tl1—N1C	70.82 (8)	N2B—C1B—H1B	125.7
N1B—Tl1—N1A	74.60 (7)	C2B—C1B—H1B	125.7
N1C—Tl1—N1A	80.00 (7)	C1B—C2B—C3B	105.7 (3)
N2—B1—N2A	112.7 (2)	C1B—C2B—H2B	127.1
N2—B1—N2C	108.0 (2)	C3B—C2B—H2B	127.1
N2A—B1—N2C	107.2 (2)	N1B—C3B—C2B	109.5 (3)
N2—B1—N2B	107.5 (2)	N1B—C3B—C4B	121.6 (3)
N2A—B1—N2B	111.0 (2)	C2B—C3B—C4B	128.9 (3)
N2C—B1—N2B	110.5 (2)	C5B—C4B—C9B	118.4 (3)
C3—N1—N2	105.4 (2)	C5B—C4B—C3B	122.3 (3)
C1—N2—N1	110.3 (2)	C9B—C4B—C3B	119.3 (3)
C1—N2—B1	127.1 (3)	C4B—C5B—C6B	121.3 (3)
N1—N2—B1	120.9 (2)	C4B—C5B—H5B	119.4
N2—C1—C2	108.2 (3)	C6B—C5B—H5B	119.4
N2—C1—H1	125.9	C7B—C6B—C5B	119.3 (3)
C2—C1—H1	125.9	C7B—C6B—H6B	120.3
C1—C2—C3	105.4 (3)	C5B—C6B—H6B	120.3
C1—C2—H2	127.3	C8B—C7B—C6B	120.2 (3)
C3—C2—H2	127.3	C8B—C7B—H7B	119.9
N1—C3—C2	110.7 (3)	C6B—C7B—H7B	119.9
N1—C3—C4	121.6 (3)	C7B—C8B—C9B	120.4 (3)
C2—C3—C4	127.7 (3)	C7B—C8B—H8B	119.8
C5—C4—C9	117.6 (3)	C9B—C8B—H8B	119.8
C5—C4—C3	122.1 (3)	C8B—C9B—C4B	120.3 (3)
C9—C4—C3	120.3 (3)	C8B—C9B—H9B	119.8
C4—C5—C6	121.2 (4)	C4B—C9B—H9B	119.8
C4—C5—H5	119.4	C3C—N1C—N2C	105.7 (2)
C6—C5—H5	119.4	C3C—N1C—Tl1	112.5 (2)
C7—C6—C5	120.4 (4)	N2C—N1C—Tl1	105.06 (17)
C7—C6—H6	119.8	C1C—N2C—N1C	110.2 (2)
C5—C6—H6	119.8	C1C—N2C—B1	127.5 (3)
C8—C7—C6	119.0 (4)	N1C—N2C—B1	122.1 (2)
C8—C7—H7	120.5	N2C—C1C—C2C	108.5 (3)
C6—C7—H7	120.5	N2C—C1C—H1C	125.7
C7—C8—C9	121.1 (4)	C2C—C1C—H1C	125.7
C7—C8—H8	119.4	C1C—C2C—C3C	105.2 (3)
C9—C8—H8	119.4	C1C—C2C—H2C	127.4
C4—C9—C8	120.6 (4)	C3C—C2C—H2C	127.4
C4—C9—H9	119.7	N1C—C3C—C2C	110.3 (3)
C8—C9—H9	119.7	N1C—C3C—C4C	121.7 (8)
C3A—N1A—N2A	106.2 (2)	C2C—C3C—C4C	127.9 (8)
C3A—N1A—Tl1	131.04 (19)	N1C—C3C—C4D	117.4 (6)
N2A—N1A—Tl1	119.75 (17)	C2C—C3C—C4D	131.8 (6)
C1A—N2A—N1A	109.8 (2)	C9C—C4C—C5C	119.7 (16)
C1A—N2A—B1	131.9 (2)	C9C—C4C—C3C	118.0 (13)
N1A—N2A—B1	118.3 (2)	C5C—C4C—C3C	122.3 (15)
N2A—C1A—C2A	108.5 (3)	C4C—C5C—C6C	119.4 (19)
N2A—C1A—H1A	125.7	C4C—C5C—H5C	120.3
C2A—C1A—H1A	125.7	C6C—C5C—H5C	120.3
C1A—C2A—C3A	105.4 (3)	C7C—C6C—C5C	118.9 (19)
C1A—C2A—H2A	127.3	C7C—C6C—H6C	120.5
C3A—C2A—H2A	127.3	C5C—C6C—H6C	120.5
N1A—C3A—C2A	110.1 (3)	C6C—C7C—C8C	123 (2)
N1A—C3A—C4A	121.1 (3)	C6C—C7C—H7C	118.7
C2A—C3A—C4A	128.8 (3)	C8C—C7C—H7C	118.7
C5A—C4A—C9A	118.3 (3)	C7C—C8C—C9C	120.0 (13)
C5A—C4A—C3A	121.4 (3)	C7C—C8C—H8C	120
C9A—C4A—C3A	120.3 (3)	C9C—C8C—H8C	120
C6A—C5A—C4A	120.5 (4)	C4C—C9C—C8C	119.2 (13)
C6A—C5A—H5A	119.8	C4C—C9C—H9C	120.4
C4A—C5A—H5A	119.8	C8C—C9C—H9C	120.4
C7A—C6A—C5A	120.7 (4)	C5D—C4D—C9D	116.2 (10)
C7A—C6A—H6A	119.7	C5D—C4D—C3C	121.3 (12)
C5A—C6A—H6A	119.7	C9D—C4D—C3C	122.6 (10)
C6A—C7A—C8A	119.6 (4)	C6D—C5D—C4D	122.3 (12)
C6A—C7A—H7A	120.2	C6D—C5D—H5D	118.8
C8A—C7A—H7A	120.2	C4D—C5D—H5D	118.8
C7A—C8A—C9A	120.7 (4)	C5D—C6D—C7D	120.5 (14)
C7A—C8A—H8A	119.6	C5D—C6D—H6D	119.7
C9A—C8A—H8A	119.6	C7D—C6D—H6D	119.7
C8A—C9A—C4A	120.2 (4)	C8D—C7D—C6D	117.6 (12)
C8A—C9A—H9A	119.9	C8D—C7D—H7D	121.2
C4A—C9A—H9A	119.9	C6D—C7D—H7D	121.2
C3B—N1B—N2B	106.7 (2)	C7D—C8D—C9D	121.4 (9)
C3B—N1B—Tl1	129.37 (18)	C7D—C8D—H8D	119.3
N2B—N1B—Tl1	118.29 (17)	C9D—C8D—H8D	119.3
C1B—N2B—N1B	109.5 (2)	C8D—C9D—C4D	121.9 (8)
C1B—N2B—B1	127.5 (2)	C8D—C9D—H9D	119.1
N1B—N2B—B1	123.0 (2)	C4D—C9D—H9D	119.1
N2B—C1B—C2B	108.6 (3)
C3—N1—N2—C1	0.8 (3)	N1B—N2B—C1B—C2B	0.2 (3)
C3—N1—N2—B1	167.0 (3)	B1—N2B—C1B—C2B	−176.7 (3)
N2A—B1—N2—C1	−140.7 (3)	N2B—C1B—C2B—C3B	0.1 (4)
N2C—B1—N2—C1	−22.5 (4)	N2B—N1B—C3B—C2B	0.5 (3)
N2B—B1—N2—C1	96.7 (3)	Tl1—N1B—C3B—C2B	152.9 (2)
N2A—B1—N2—N1	55.6 (4)	N2B—N1B—C3B—C4B	−178.3 (2)
N2C—B1—N2—N1	173.8 (2)	Tl1—N1B—C3B—C4B	−25.9 (4)
N2B—B1—N2—N1	−67.0 (3)	C1B—C2B—C3B—N1B	−0.4 (4)
N1—N2—C1—C2	−1.0 (4)	C1B—C2B—C3B—C4B	178.2 (3)
B1—N2—C1—C2	−166.1 (3)	N1B—C3B—C4B—C5B	−18.5 (4)
N2—C1—C2—C3	0.7 (4)	C2B—C3B—C4B—C5B	163.0 (3)
N2—N1—C3—C2	−0.4 (3)	N1B—C3B—C4B—C9B	160.8 (3)
N2—N1—C3—C4	−179.2 (3)	C2B—C3B—C4B—C9B	−17.7 (5)
C1—C2—C3—N1	−0.2 (4)	C9B—C4B—C5B—C6B	−1.7 (5)
C1—C2—C3—C4	178.6 (3)	C3B—C4B—C5B—C6B	177.7 (3)
N1—C3—C4—C5	−4.9 (5)	C4B—C5B—C6B—C7B	2.2 (5)
C2—C3—C4—C5	176.5 (4)	C5B—C6B—C7B—C8B	−0.2 (6)
N1—C3—C4—C9	173.6 (3)	C6B—C7B—C8B—C9B	−2.3 (6)
C2—C3—C4—C9	−5.1 (5)	C7B—C8B—C9B—C4B	2.8 (6)
C9—C4—C5—C6	−1.8 (7)	C5B—C4B—C9B—C8B	−0.8 (5)
C3—C4—C5—C6	176.7 (4)	C3B—C4B—C9B—C8B	179.8 (3)
C4—C5—C6—C7	2.8 (9)	C3C—N1C—N2C—C1C	1.6 (3)
C5—C6—C7—C8	−2.4 (8)	Tl1—N1C—N2C—C1C	−117.6 (2)
C6—C7—C8—C9	1.2 (8)	C3C—N1C—N2C—B1	176.5 (3)
C5—C4—C9—C8	0.5 (7)	Tl1—N1C—N2C—B1	57.3 (3)
C3—C4—C9—C8	−178.0 (4)	N2—B1—N2C—C1C	−53.7 (4)
C7—C8—C9—C4	−0.3 (8)	N2A—B1—N2C—C1C	68.0 (4)
C3A—N1A—N2A—C1A	−0.3 (3)	N2B—B1—N2C—C1C	−170.9 (3)
Tl1—N1A—N2A—C1A	−162.8 (2)	N2—B1—N2C—N1C	132.3 (3)
C3A—N1A—N2A—B1	−178.9 (3)	N2A—B1—N2C—N1C	−106.0 (3)
Tl1—N1A—N2A—B1	18.7 (3)	N2B—B1—N2C—N1C	15.0 (4)
N2—B1—N2A—C1A	−13.1 (5)	N1C—N2C—C1C—C2C	−1.1 (4)
N2C—B1—N2A—C1A	−131.8 (3)	B1—N2C—C1C—C2C	−175.7 (3)
N2B—B1—N2A—C1A	107.5 (4)	N2C—C1C—C2C—C3C	0.1 (4)
N2—B1—N2A—N1A	165.1 (2)	N2C—N1C—C3C—C2C	−1.5 (4)
N2C—B1—N2A—N1A	46.4 (3)	Tl1—N1C—C3C—C2C	112.6 (3)
N2B—B1—N2A—N1A	−74.3 (3)	N2C—N1C—C3C—C4C	177.0 (3)
N1A—N2A—C1A—C2A	0.6 (4)	Tl1—N1C—C3C—C4C	−68.9 (4)
B1—N2A—C1A—C2A	178.9 (3)	N2C—N1C—C3C—C4D	−174.4 (4)
N2A—C1A—C2A—C3A	−0.6 (4)	Tl1—N1C—C3C—C4D	−60.3 (5)
N2A—N1A—C3A—C2A	0.0 (3)	C1C—C2C—C3C—N1C	0.9 (4)
Tl1—N1A—C3A—C2A	159.6 (2)	C1C—C2C—C3C—C4C	−177.5 (4)
N2A—N1A—C3A—C4A	179.8 (3)	C1C—C2C—C3C—C4D	172.4 (5)
Tl1—N1A—C3A—C4A	−20.5 (4)	N1C—C3C—C4C—C9C	−171.7 (9)
C1A—C2A—C3A—N1A	0.4 (4)	C2C—C3C—C4C—C9C	6.5 (9)
C1A—C2A—C3A—C4A	−179.4 (3)	N1C—C3C—C4C—C5C	6.6 (9)
N1A—C3A—C4A—C5A	−25.4 (5)	C2C—C3C—C4C—C5C	−175.2 (9)
C2A—C3A—C4A—C5A	154.4 (3)	C9C—C4C—C5C—C6C	−2.9 (8)
N1A—C3A—C4A—C9A	155.1 (3)	C3C—C4C—C5C—C6C	178.8 (5)
C2A—C3A—C4A—C9A	−25.1 (5)	C4C—C5C—C6C—C7C	1.6 (12)
C9A—C4A—C5A—C6A	−1.7 (5)	C5C—C6C—C7C—C8C	−1.2 (17)
C3A—C4A—C5A—C6A	178.7 (3)	C6C—C7C—C8C—C9C	2.2 (17)
C4A—C5A—C6A—C7A	0.5 (6)	C5C—C4C—C9C—C8C	3.9 (11)
C5A—C6A—C7A—C8A	0.4 (7)	C3C—C4C—C9C—C8C	−177.8 (7)
C6A—C7A—C8A—C9A	0.1 (7)	C7C—C8C—C9C—C4C	−3.5 (15)
C7A—C8A—C9A—C4A	−1.4 (7)	N1C—C3C—C4D—C5D	−30.9 (9)
C5A—C4A—C9A—C8A	2.2 (5)	C2C—C3C—C4D—C5D	158.0 (8)
C3A—C4A—C9A—C8A	−178.3 (4)	N1C—C3C—C4D—C9D	147.7 (8)
C3B—N1B—N2B—C1B	−0.4 (3)	C2C—C3C—C4D—C9D	−23.4 (9)
Tl1—N1B—N2B—C1B	−156.38 (19)	C9D—C4D—C5D—C6D	0.8 (12)
C3B—N1B—N2B—B1	176.6 (2)	C3C—C4D—C5D—C6D	179.5 (9)
Tl1—N1B—N2B—B1	20.6 (3)	C4D—C5D—C6D—C7D	1.2 (17)
N2—B1—N2B—C1B	−8.1 (4)	C5D—C6D—C7D—C8D	−2.0 (19)
N2A—B1—N2B—C1B	−131.7 (3)	C6D—C7D—C8D—C9D	0.8 (18)
N2C—B1—N2B—C1B	109.5 (3)	C7D—C8D—C9D—C4D	1.2 (17)
N2—B1—N2B—N1B	175.4 (2)	C5D—C4D—C9D—C8D	−2.0 (13)
N2A—B1—N2B—N1B	51.8 (3)	C3C—C4D—C9D—C8D	179.3 (8)
N2C—B1—N2B—N1B	−67.0 (3)

(comp2) catena-Poly[potassium-[µ₂-tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borato]]

Crystal data

[K(C24H28BN8)]	F(000) = 1008
Mr = 478.45	Dx = 1.269 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54178 Å
Hall symbol: -C 2yc	Cell parameters from 5460 reflections
a = 19.547 (8) Å	θ = 5.1–70.2°
b = 8.391 (3) Å	µ = 2.08 mm^−1
c = 17.153 (8) Å	T = 296 K
β = 117.111 (12)°	Prism, colourless
V = 2504.2 (18) Å^3	0.19 × 0.06 × 0.06 mm
Z = 4

Data collection

Bruker APEXII CCD diffractometer	1361 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.085
Absorption correction: multi-scan (SADABS; Bruker, 2013)	θmax = 66.7°, θmin = 5.1°
Tmin = 0.511, Tmax = 0.754	h = −23→23
21173 measured reflections	k = −9→9
2126 independent reflections	l = −20→20

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.051	H-atom parameters constrained
wR(F^2) = 0.135	w = 1/[σ^2(Fo^2) + (0.0534P)^2 + 1.8736P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
2126 reflections	Δρmax = 0.14 e Å^−3
155 parameters	Δρmin = −0.24 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
K1	0	0.67908 (11)	0.25	0.0794 (4)
B1	0	1.1765 (5)	0.25	0.0448 (11)
N1A	0.04126 (13)	1.0712 (2)	0.21159 (14)	0.0460 (6)
N2A	0.08779 (14)	0.9490 (3)	0.25887 (15)	0.0562 (7)
C1A	0.11582 (17)	0.8846 (3)	0.20838 (19)	0.0524 (7)
C2A	0.0885 (2)	0.9637 (4)	0.1296 (2)	0.0726 (10)
H2A	0.0994	0.9421	0.0833	0.087*
C3A	0.0420 (2)	1.0805 (4)	0.1341 (2)	0.0659 (9)
H3A	0.0152	1.1547	0.0904	0.079*
C4A	0.16749 (19)	0.7446 (4)	0.2416 (2)	0.0720 (10)
H4A	0.1909	0.7297	0.3052	0.086*
C5A	0.1484 (3)	0.5948 (5)	0.1900 (3)	0.1159 (16)
H5A1	0.1581	0.4948	0.2217	0.139*
H5A2	0.1036	0.5949	0.133	0.139*
C6A	0.2141 (3)	0.6889 (5)	0.2005 (3)	0.0999 (14)
H6A1	0.2104	0.7471	0.1499	0.12*
H6A2	0.2648	0.6471	0.2384	0.12*
N1B	0.05869 (13)	1.2815 (2)	0.32347 (15)	0.0483 (6)
N2B	0.03531 (14)	1.4085 (3)	0.35488 (17)	0.0591 (7)
C1B	0.09807 (17)	1.4670 (3)	0.42155 (19)	0.0550 (8)
C2B	0.1610 (2)	1.3764 (4)	0.4340 (2)	0.0880 (12)
H2B	0.2116	1.3909	0.4763	0.106*
C3B	0.13353 (19)	1.2608 (4)	0.3712 (2)	0.0760 (10)
H3B	0.1626	1.1806	0.3634	0.091*
C4B	0.0927 (2)	1.6112 (4)	0.4678 (2)	0.0705 (9)
H4B	0.0428	1.6275	0.4672	0.085*
C5B	0.1331 (3)	1.7605 (4)	0.4646 (2)	0.0961 (13)
H5B1	0.1646	1.7567	0.4343	0.115*
H5B2	0.1071	1.8612	0.46	0.115*
C6B	0.1593 (2)	1.6707 (4)	0.5465 (2)	0.0797 (11)
H6B1	0.2072	1.6122	0.5669	0.096*
H6B2	0.1498	1.7165	0.5926	0.096*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0980 (9)	0.0358 (5)	0.0960 (9)	0	0.0369 (7)	0
B1	0.057 (3)	0.028 (2)	0.050 (3)	0	0.025 (3)	0
N1A	0.0590 (15)	0.0361 (11)	0.0439 (14)	0.0011 (10)	0.0242 (12)	0.0038 (10)
N2A	0.0783 (18)	0.0400 (12)	0.0561 (15)	0.0138 (12)	0.0356 (15)	0.0043 (11)
C1A	0.065 (2)	0.0430 (15)	0.0561 (19)	0.0003 (14)	0.0332 (17)	−0.0075 (13)
C2A	0.094 (3)	0.078 (2)	0.062 (2)	0.017 (2)	0.050 (2)	0.0041 (18)
C3A	0.085 (2)	0.0629 (19)	0.055 (2)	0.0120 (17)	0.0368 (19)	0.0129 (16)
C4A	0.085 (3)	0.067 (2)	0.066 (2)	0.0195 (18)	0.036 (2)	−0.0072 (17)
C5A	0.110 (4)	0.072 (3)	0.155 (4)	0.015 (2)	0.052 (3)	−0.037 (3)
C6A	0.092 (3)	0.117 (3)	0.102 (3)	0.040 (3)	0.054 (3)	0.003 (3)
N1B	0.0518 (15)	0.0348 (11)	0.0536 (15)	0.0048 (10)	0.0200 (13)	−0.0021 (10)
N2B	0.0593 (16)	0.0399 (13)	0.0692 (18)	0.0039 (11)	0.0217 (15)	−0.0135 (12)
C1B	0.061 (2)	0.0445 (15)	0.0487 (19)	0.0011 (14)	0.0156 (17)	−0.0063 (13)
C2B	0.058 (2)	0.082 (2)	0.091 (3)	0.0097 (18)	0.005 (2)	−0.038 (2)
C3B	0.053 (2)	0.074 (2)	0.085 (3)	0.0126 (17)	0.018 (2)	−0.026 (2)
C4B	0.077 (2)	0.0542 (18)	0.076 (2)	−0.0027 (17)	0.031 (2)	−0.0197 (17)
C5B	0.154 (4)	0.051 (2)	0.079 (3)	−0.017 (2)	0.049 (3)	−0.0122 (19)
C6B	0.099 (3)	0.065 (2)	0.064 (2)	−0.0076 (19)	0.027 (2)	−0.0193 (18)

Geometric parameters (Å, º)

K1—N2B^i	2.781 (3)	C4A—H4A	0.98
K1—N2B^ii	2.781 (3)	C5A—C6A	1.448 (5)
K1—N2A	2.804 (3)	C5A—H5A1	0.97
K1—N2A^iii	2.804 (3)	C5A—H5A2	0.97
K1—C1A	3.175 (3)	C6A—H6A1	0.97
K1—C1A^iii	3.175 (3)	C6A—H6A2	0.97
K1—C1B^i	3.218 (3)	N1B—C3B	1.322 (4)
K1—C1B^ii	3.218 (3)	N1B—N2B	1.364 (3)
K1—C4B^i	3.375 (4)	N2B—C1B	1.332 (3)
K1—C4B^ii	3.375 (4)	N2B—K1^iv	2.781 (3)
K1—C4A^iii	3.387 (4)	C1B—C2B	1.378 (4)
K1—C4A	3.387 (4)	C1B—C4B	1.476 (4)
B1—N1A^iii	1.533 (3)	C1B—K1^iv	3.218 (3)
B1—N1A	1.533 (3)	C2B—C3B	1.364 (4)
B1—N1B	1.537 (3)	C2B—H2B	0.93
B1—N1B^iii	1.537 (3)	C3B—H3B	0.93
N1A—C3A	1.339 (3)	C4B—C6B	1.472 (5)
N1A—N2A	1.365 (3)	C4B—C5B	1.495 (5)
N2A—C1A	1.332 (3)	C4B—K1^iv	3.375 (4)
C1A—C2A	1.376 (4)	C4B—H4B	0.98
C1A—C4A	1.484 (4)	C5B—C6B	1.466 (5)
C2A—C3A	1.362 (4)	C5B—K1^iv	3.472 (4)
C2A—H2A	0.93	C5B—H5B1	0.97
C3A—H3A	0.93	C5B—H5B2	0.97
C4A—C6A	1.459 (4)	C6B—H6B1	0.97
C4A—C5A	1.484 (5)	C6B—H6B2	0.97
N2B^i—K1—N2B^ii	70.57 (10)	N2A—C1A—C2A	110.6 (3)
N2B^i—K1—N2A	131.29 (7)	N2A—C1A—C4A	118.8 (3)
N2B^ii—K1—N2A	131.23 (7)	C2A—C1A—C4A	130.6 (3)
N2B^i—K1—N2A^iii	131.23 (7)	N2A—C1A—K1	61.81 (15)
N2B^ii—K1—N2A^iii	131.29 (7)	C2A—C1A—K1	119.0 (2)
N2A—K1—N2A^iii	72.22 (10)	C4A—C1A—K1	85.06 (19)
N2B^i—K1—C1A	106.87 (7)	C3A—C2A—C1A	105.2 (3)
N2B^ii—K1—C1A	126.63 (8)	C3A—C2A—H2A	127.4
N2A—K1—C1A	24.76 (6)	C1A—C2A—H2A	127.4
N2A^iii—K1—C1A	91.74 (8)	N1A—C3A—C2A	108.8 (3)
N2B^i—K1—C1A^iii	126.63 (8)	N1A—C3A—H3A	125.6
N2B^ii—K1—C1A^iii	106.87 (7)	C2A—C3A—H3A	125.6
N2A—K1—C1A^iii	91.74 (8)	C6A—C4A—C1A	122.3 (3)
N2A^iii—K1—C1A^iii	24.76 (6)	C6A—C4A—C5A	58.9 (2)
C1A—K1—C1A^iii	114.20 (10)	C1A—C4A—C5A	120.0 (3)
N2B^i—K1—C1B^i	24.28 (7)	C6A—C4A—K1	142.8 (3)
N2B^ii—K1—C1B^i	90.51 (8)	C1A—C4A—K1	69.06 (17)
N2A—K1—C1B^i	126.23 (7)	C5A—C4A—K1	84.4 (2)
N2A^iii—K1—C1B^i	107.59 (7)	C6A—C4A—H4A	114.8
C1A—K1—C1B^i	106.46 (8)	C1A—C4A—H4A	114.8
C1A^iii—K1—C1B^i	108.50 (8)	C5A—C4A—H4A	114.8
N2B^i—K1—C1B^ii	90.51 (8)	K1—C4A—H4A	84.4
N2B^ii—K1—C1B^ii	24.28 (7)	C6A—C5A—C4A	59.7 (3)
N2A—K1—C1B^ii	107.59 (7)	C6A—C5A—H5A1	117.8
N2A^iii—K1—C1B^ii	126.24 (7)	C4A—C5A—H5A1	117.8
C1A—K1—C1B^ii	108.50 (8)	C6A—C5A—H5A2	117.8
C1A^iii—K1—C1B^ii	106.46 (8)	C4A—C5A—H5A2	117.8
C1B^i—K1—C1B^ii	112.87 (10)	H5A1—C5A—H5A2	114.9
N2B^i—K1—C4B^i	45.30 (7)	C5A—C6A—C4A	61.4 (3)
N2B^ii—K1—C4B^i	115.34 (8)	C5A—C6A—H6A1	117.6
N2A—K1—C4B^i	101.71 (7)	C4A—C6A—H6A1	117.6
N2A^iii—K1—C4B^i	93.99 (7)	C5A—C6A—H6A2	117.6
C1A—K1—C4B^i	85.47 (8)	C4A—C6A—H6A2	117.6
C1A^iii—K1—C4B^i	105.21 (8)	H6A1—C6A—H6A2	114.7
C1B^i—K1—C4B^i	25.74 (7)	C3B—N1B—N2B	109.5 (2)
C1B^ii—K1—C4B^i	135.58 (8)	C3B—N1B—B1	129.4 (2)
N2B^i—K1—C4B^ii	115.34 (8)	N2B—N1B—B1	120.8 (2)
N2B^ii—K1—C4B^ii	45.30 (7)	C1B—N2B—N1B	106.5 (2)
N2A—K1—C4B^ii	93.99 (7)	C1B—N2B—K1^iv	96.58 (17)
N2A^iii—K1—C4B^ii	101.71 (7)	N1B—N2B—K1^iv	114.31 (17)
C1A—K1—C4B^ii	105.20 (8)	N2B—C1B—C2B	109.7 (3)
C1A^iii—K1—C4B^ii	85.47 (8)	N2B—C1B—C4B	120.0 (3)
C1B^i—K1—C4B^ii	135.58 (8)	C2B—C1B—C4B	130.3 (3)
C1B^ii—K1—C4B^ii	25.74 (7)	N2B—C1B—K1^iv	59.14 (15)
C4B^i—K1—C4B^ii	160.58 (11)	C2B—C1B—K1^iv	124.4 (2)
N2B^i—K1—C4A^iii	101.56 (8)	C4B—C1B—K1^iv	83.07 (18)
N2B^ii—K1—C4A^iii	93.71 (8)	C3B—C2B—C1B	105.5 (3)
N2A—K1—C4A^iii	116.50 (8)	C3B—C2B—H2B	127.2
N2A^iii—K1—C4A^iii	44.89 (7)	C1B—C2B—H2B	127.2
C1A—K1—C4A^iii	136.34 (8)	N1B—C3B—C2B	108.8 (3)
C1A^iii—K1—C4A^iii	25.87 (7)	N1B—C3B—H3B	125.6
C1B^i—K1—C4A^iii	86.80 (8)	C2B—C3B—H3B	125.6
C1B^ii—K1—C4A^iii	103.61 (8)	C1B—C4B—C6B	121.4 (3)
C4B^i—K1—C4A^iii	91.88 (9)	C1B—C4B—C5B	120.0 (3)
C4B^ii—K1—C4A^iii	91.26 (9)	C6B—C4B—C5B	59.2 (2)
N2B^i—K1—C4A	93.71 (8)	C1B—C4B—K1^iv	71.19 (17)
N2B^ii—K1—C4A	101.56 (8)	C6B—C4B—K1^iv	139.7 (2)
N2A—K1—C4A	44.89 (7)	C5B—C4B—K1^iv	81.1 (2)
N2A^iii—K1—C4A	116.50 (8)	C1B—C4B—H4B	115
C1A—K1—C4A	25.87 (7)	C6B—C4B—H4B	115
C1A^iii—K1—C4A	136.34 (8)	C5B—C4B—H4B	115
C1B^i—K1—C4A	103.61 (8)	K1^iv—C4B—H4B	86.3
C1B^ii—K1—C4A	86.80 (8)	C6B—C5B—C4B	59.6 (2)
C4B^i—K1—C4A	91.26 (9)	C6B—C5B—K1^iv	132.9 (2)
C4B^ii—K1—C4A	91.88 (9)	C4B—C5B—K1^iv	73.8 (2)
C4A^iii—K1—C4A	161.32 (11)	C6B—C5B—H5B1	117.8
N1A^iii—B1—N1A	109.6 (3)	C4B—C5B—H5B1	117.8
N1A^iii—B1—N1B	108.68 (12)	K1^iv—C5B—H5B1	77.2
N1A—B1—N1B	109.90 (12)	C6B—C5B—H5B2	117.8
N1A^iii—B1—N1B^iii	109.90 (12)	C4B—C5B—H5B2	117.8
N1A—B1—N1B^iii	108.68 (12)	K1^iv—C5B—H5B2	88.5
N1B—B1—N1B^iii	110.1 (3)	H5B1—C5B—H5B2	114.9
C3A—N1A—N2A	109.1 (2)	C4B—C6B—C5B	61.2 (2)
C3A—N1A—B1	129.7 (2)	C4B—C6B—H6B1	117.6
N2A—N1A—B1	121.08 (19)	C5B—C6B—H6B1	117.6
C1A—N2A—N1A	106.2 (2)	C4B—C6B—H6B2	117.6
C1A—N2A—K1	93.43 (16)	C5B—C6B—H6B2	117.6
N1A—N2A—K1	110.42 (16)	H6B1—C6B—H6B2	114.8
N1A^iii—B1—N1A—C3A	132.8 (3)	N1B^iii—B1—N1B—C3B	−141.4 (3)
N1B—B1—N1A—C3A	−107.8 (3)	N1A^iii—B1—N1B—N2B	−74.3 (3)
N1B^iii—B1—N1A—C3A	12.7 (4)	N1A—B1—N1B—N2B	165.8 (2)
N1A^iii—B1—N1A—N2A	−49.62 (18)	N1B^iii—B1—N1B—N2B	46.10 (18)
N1B—B1—N1A—N2A	69.7 (3)	C3B—N1B—N2B—C1B	1.5 (3)
N1B^iii—B1—N1A—N2A	−169.7 (2)	B1—N1B—N2B—C1B	175.4 (2)
C3A—N1A—N2A—C1A	−0.5 (3)	C3B—N1B—N2B—K1^iv	106.9 (2)
B1—N1A—N2A—C1A	−178.5 (2)	B1—N1B—N2B—K1^iv	−79.2 (2)
C3A—N1A—N2A—K1	−100.6 (2)	N1B—N2B—C1B—C2B	−1.2 (4)
B1—N1A—N2A—K1	81.4 (2)	K1^iv—N2B—C1B—C2B	−119.0 (3)
N1A—N2A—C1A—C2A	0.3 (3)	N1B—N2B—C1B—C4B	177.3 (3)
K1—N2A—C1A—C2A	112.8 (2)	K1^iv—N2B—C1B—C4B	59.5 (3)
N1A—N2A—C1A—C4A	−178.5 (3)	N1B—N2B—C1B—K1^iv	117.8 (2)
K1—N2A—C1A—C4A	−66.1 (3)	N2B—C1B—C2B—C3B	0.4 (4)
N1A—N2A—C1A—K1	−112.4 (2)	C4B—C1B—C2B—C3B	−177.8 (3)
N2A—C1A—C2A—C3A	0.0 (4)	K1^iv—C1B—C2B—C3B	−65.1 (4)
C4A—C1A—C2A—C3A	178.6 (3)	N2B—N1B—C3B—C2B	−1.3 (4)
K1—C1A—C2A—C3A	68.4 (3)	B1—N1B—C3B—C2B	−174.5 (3)
N2A—N1A—C3A—C2A	0.5 (4)	C1B—C2B—C3B—N1B	0.5 (4)
B1—N1A—C3A—C2A	178.3 (3)	N2B—C1B—C4B—C6B	174.4 (3)
C1A—C2A—C3A—N1A	−0.3 (4)	C2B—C1B—C4B—C6B	−7.5 (6)
N2A—C1A—C4A—C6A	−165.9 (3)	K1^iv—C1B—C4B—C6B	−137.4 (3)
C2A—C1A—C4A—C6A	15.5 (6)	N2B—C1B—C4B—C5B	−115.5 (4)
K1—C1A—C4A—C6A	140.1 (3)	C2B—C1B—C4B—C5B	62.6 (5)
N2A—C1A—C4A—C5A	124.0 (4)	K1^iv—C1B—C4B—C5B	−67.3 (3)
C2A—C1A—C4A—C5A	−54.6 (5)	N2B—C1B—C4B—K1^iv	−48.2 (2)
K1—C1A—C4A—C5A	70.0 (3)	C2B—C1B—C4B—K1^iv	129.9 (4)
N2A—C1A—C4A—K1	54.0 (2)	C1B—C4B—C5B—C6B	−110.9 (4)
C2A—C1A—C4A—K1	−124.6 (4)	K1^iv—C4B—C5B—C6B	−173.0 (2)
C1A—C4A—C5A—C6A	111.8 (4)	C1B—C4B—C5B—K1^iv	62.1 (3)
K1—C4A—C5A—C6A	173.7 (3)	C6B—C4B—C5B—K1^iv	173.0 (2)
C1A—C4A—C6A—C5A	−108.0 (4)	C1B—C4B—C6B—C5B	108.5 (4)
K1—C4A—C6A—C5A	−10.4 (5)	K1^iv—C4B—C6B—C5B	10.7 (4)
N1A^iii—B1—N1B—C3B	98.2 (3)	K1^iv—C5B—C6B—C4B	−9.1 (3)
N1A—B1—N1B—C3B	−21.7 (4)

Symmetry codes: (i) −x, y−1, −z+1/2; (ii) x, y−1, z; (iii) −x, y, −z+1/2; (iv) x, y+1, z.