1,1-Diaqua-2,3,4,5,6-penta­isoprop­oxy-1-nickeladodeca­borane

The title mononickeladodeca­borane cluster, [NiB₁₁H₆(OC₃H₇)₅(H₂O)₂], has been synthesized by the reaction of dichloro­bis(triphenyl­phosphine)nickel(II) with triethyl­ammonium nido-undeca­borane(14) in 2-propanol. The Ni^IV atom is connected to five atoms of the boron cage to form a closo 12-vertex {NiB₁₁} icosa­hedral skeleton. All of the H atoms on the five B cage atoms connected to the Ni atom are substituted by isoprop­oxy groups. The Ni^IV atom is also bonded to two water mol­ecules. The mol­ecules form dimers through inter­molecular hydrogen-bond inter­actions.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.051
• wR factor = 0.169
• Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11

   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

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

---

Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

1,1-Diaqua-2,3,4,5,6-pentaisopropoxy-1-nickeladodecaborane

Crystal data

[Ni(C15H41B11O5)(H2O)2]	Dx = 1.166 Mg m^−3
Mr = 515.13	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 3831 reflections
a = 18.656 (2) Å	θ = 2.4–21.8°
b = 16.674 (3) Å	µ = 0.69 mm^−1
c = 18.863 (3) Å	T = 298 K
V = 5867.6 (15) Å^3	Block, red
Z = 8	0.45 × 0.38 × 0.29 mm
F(000) = 2192

Data collection

Siemens SMART CCD area-detector diffractometer	5173 independent reflections
Radiation source: fine-focus sealed tube	2618 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.090
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −22→18
Tmin = 0.746, Tmax = 0.825	k = −19→19
29382 measured reflections	l = −22→18

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)] = 0.051	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.169	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0565P)^2 + 10.1219P] where P = (Fo^2 + 2Fc^2)/3
5173 reflections	(Δ/σ)max = 0.001
307 parameters	Δρmax = 0.67 e Å^−3
204 restraints	Δρmin = −0.51 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.

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

	x	y	z	Uiso*/Ueq
Ni1	0.92492 (3)	0.48129 (4)	0.91352 (3)	0.0347 (2)
O1	0.8213 (2)	0.5511 (2)	0.8329 (2)	0.0553 (10)
O2	0.9886 (2)	0.5165 (2)	0.77560 (18)	0.0498 (10)
O3	1.0513 (2)	0.3892 (2)	0.89112 (19)	0.0483 (10)
O4	0.92928 (19)	0.3411 (2)	1.00586 (17)	0.0452 (9)
O5	0.7831 (2)	0.4421 (3)	0.9656 (2)	0.0561 (11)
O6	0.8956 (2)	0.5227 (2)	1.00545 (19)	0.0587 (11)
H21	0.9171	0.5440	1.0371	0.070*
H22	0.8571	0.5040	1.0171	0.070*
O7	0.9896 (2)	0.5715 (2)	0.90477 (19)	0.0530 (10)
H23	1.0111	0.5961	0.9351	0.064*
H24	1.0111	0.5671	0.8641	0.064*
C1	0.8419 (4)	0.6168 (4)	0.7874 (3)	0.0640 (17)
H1	0.8907	0.6070	0.7701	0.077*
C2	0.7923 (5)	0.6208 (5)	0.7249 (4)	0.110 (3)
H2A	0.7898	0.5692	0.7026	0.132*
H2B	0.8099	0.6596	0.6916	0.132*
H2C	0.7453	0.6363	0.7406	0.132*
C3	0.8422 (4)	0.6921 (5)	0.8310 (4)	0.101 (3)
H3A	0.7944	0.7031	0.8474	0.121*
H3B	0.8588	0.7361	0.8025	0.121*
H3C	0.8734	0.6853	0.8710	0.121*
C4	1.0328 (4)	0.5087 (4)	0.7134 (3)	0.0681 (18)
H4	1.0498	0.4532	0.7096	0.082*
C5	0.9914 (5)	0.5302 (6)	0.6478 (4)	0.116 (3)
H5A	0.9551	0.4906	0.6395	0.139*
H5B	1.0233	0.5322	0.6079	0.139*
H5C	0.9693	0.5817	0.6541	0.139*
C6	1.0956 (4)	0.5631 (5)	0.7238 (4)	0.097 (3)
H6A	1.0791	0.6175	0.7278	0.117*
H6B	1.1273	0.5586	0.6839	0.117*
H6C	1.1206	0.5482	0.7662	0.117*
C7	1.1033 (3)	0.3288 (4)	0.8699 (3)	0.0627 (17)
H7A	1.0820	0.2947	0.8332	0.075*
C8	1.1211 (4)	0.2781 (5)	0.9339 (4)	0.104 (3)
H8A	1.1427	0.3111	0.9697	0.124*
H8B	1.1538	0.2364	0.9204	0.124*
H8C	1.0779	0.2545	0.9523	0.124*
C9	1.1666 (4)	0.3690 (5)	0.8409 (4)	0.095 (2)
H9A	1.1536	0.3979	0.7988	0.114*
H9B	1.2024	0.3296	0.8294	0.114*
H9C	1.1855	0.4057	0.8753	0.114*
C10	0.8999 (4)	0.2715 (4)	1.0414 (3)	0.0659 (18)
H10A	0.8802	0.2349	1.0058	0.079*
C11	0.8423 (5)	0.2958 (6)	1.0904 (5)	0.125 (3)
H11A	0.8606	0.3343	1.1236	0.149*
H11B	0.8251	0.2496	1.1155	0.149*
H11C	0.8037	0.3193	1.0639	0.149*
C12	0.9579 (5)	0.2299 (5)	1.0809 (4)	0.109 (3)
H12A	0.9954	0.2150	1.0486	0.131*
H12B	0.9390	0.1826	1.1030	0.131*
H12C	0.9769	0.2651	1.1165	0.131*
C13	0.7124 (3)	0.4737 (4)	0.9502 (4)	0.0655 (17)
H13	0.7085	0.4852	0.8994	0.079*
C14	0.7020 (4)	0.5480 (6)	0.9905 (5)	0.114 (3)
H14A	0.7055	0.5367	1.0403	0.137*
H14B	0.6555	0.5698	0.9802	0.137*
H14C	0.7382	0.5861	0.9775	0.137*
C15	0.6593 (4)	0.4108 (5)	0.9699 (5)	0.119 (3)
H15A	0.6716	0.3614	0.9469	0.142*
H15B	0.6123	0.4273	0.9551	0.142*
H15C	0.6597	0.4034	1.0204	0.142*
B2	0.8497 (3)	0.4756 (4)	0.8289 (3)	0.0444 (16)
B3	0.9448 (4)	0.4550 (4)	0.8027 (3)	0.0425 (16)
B4	0.9787 (4)	0.3830 (4)	0.8688 (3)	0.0452 (16)
B5	0.9088 (3)	0.3581 (4)	0.9345 (3)	0.0423 (16)
B6	0.8268 (4)	0.4129 (4)	0.9113 (4)	0.0484 (17)
B7	0.8712 (4)	0.4092 (4)	0.7605 (4)	0.056 (2)
H7	0.8582	0.4254	0.7054	0.068*
B8	0.9491 (4)	0.3517 (4)	0.7825 (4)	0.0555 (19)
H8	0.9865	0.3298	0.7418	0.067*
B9	0.9289 (4)	0.2944 (4)	0.8614 (3)	0.0535 (19)
H9	0.9544	0.2359	0.8709	0.064*
B10	0.8385 (4)	0.3118 (4)	0.8861 (4)	0.057 (2)
H10	0.8057	0.2644	0.9105	0.068*
B11	0.8024 (4)	0.3832 (5)	0.8245 (4)	0.060 (2)
H11	0.7453	0.3825	0.8102	0.072*
B12	0.8632 (4)	0.3099 (5)	0.7941 (4)	0.065 (2)
H12	0.8451	0.2610	0.7593	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0399 (4)	0.0339 (4)	0.0302 (4)	−0.0014 (3)	−0.0029 (3)	−0.0022 (3)
O1	0.053 (2)	0.060 (3)	0.053 (2)	0.002 (2)	−0.0008 (19)	0.017 (2)
O2	0.059 (2)	0.052 (2)	0.039 (2)	−0.007 (2)	0.0085 (18)	0.0007 (19)
O3	0.050 (2)	0.048 (2)	0.047 (2)	0.0124 (18)	−0.0004 (18)	−0.0127 (18)
O4	0.059 (2)	0.043 (2)	0.0332 (19)	−0.0101 (19)	−0.0078 (18)	0.0062 (16)
O5	0.040 (2)	0.077 (3)	0.052 (2)	−0.003 (2)	−0.0026 (19)	0.010 (2)
O6	0.046 (2)	0.079 (3)	0.052 (2)	−0.014 (2)	0.0066 (19)	−0.024 (2)
O7	0.063 (3)	0.057 (3)	0.040 (2)	−0.018 (2)	0.0021 (19)	−0.0091 (19)
C1	0.062 (4)	0.065 (4)	0.065 (4)	0.005 (3)	0.003 (3)	0.023 (3)
C2	0.131 (6)	0.105 (6)	0.094 (6)	0.000 (5)	−0.037 (5)	0.042 (5)
C3	0.108 (6)	0.076 (5)	0.118 (6)	0.016 (5)	−0.011 (5)	0.012 (5)
C4	0.082 (4)	0.067 (4)	0.055 (4)	−0.009 (4)	0.022 (3)	0.001 (3)
C5	0.132 (7)	0.157 (7)	0.059 (5)	−0.034 (6)	0.010 (5)	0.009 (5)
C6	0.090 (5)	0.111 (6)	0.092 (5)	−0.025 (5)	0.032 (4)	0.006 (5)
C7	0.061 (4)	0.069 (4)	0.059 (4)	0.017 (3)	0.006 (3)	−0.013 (3)
C8	0.110 (6)	0.091 (5)	0.110 (6)	0.049 (5)	0.016 (5)	0.020 (5)
C9	0.083 (5)	0.110 (6)	0.092 (5)	0.024 (5)	0.023 (4)	−0.002 (5)
C10	0.087 (4)	0.062 (4)	0.049 (4)	−0.028 (3)	−0.009 (3)	0.020 (3)
C11	0.122 (7)	0.134 (7)	0.118 (6)	−0.014 (6)	0.038 (6)	0.056 (6)
C12	0.126 (6)	0.088 (5)	0.113 (6)	0.002 (5)	0.001 (5)	0.055 (5)
C13	0.041 (3)	0.082 (4)	0.074 (4)	−0.001 (3)	−0.003 (3)	0.018 (4)
C14	0.077 (5)	0.125 (7)	0.142 (7)	0.029 (5)	−0.009 (5)	−0.016 (6)
C15	0.055 (5)	0.132 (7)	0.168 (7)	−0.015 (5)	0.001 (5)	0.039 (6)
B2	0.042 (4)	0.048 (4)	0.042 (4)	−0.003 (3)	−0.008 (3)	0.005 (3)
B3	0.057 (4)	0.044 (4)	0.026 (3)	−0.002 (3)	−0.002 (3)	−0.003 (3)
B4	0.053 (4)	0.042 (4)	0.041 (4)	0.000 (3)	−0.001 (3)	−0.005 (3)
B5	0.053 (4)	0.039 (4)	0.035 (4)	−0.008 (3)	−0.006 (3)	−0.003 (3)
B6	0.048 (4)	0.056 (4)	0.041 (4)	−0.017 (3)	−0.012 (3)	0.006 (3)
B7	0.075 (5)	0.061 (5)	0.034 (4)	−0.016 (4)	−0.019 (4)	0.000 (3)
B8	0.077 (5)	0.053 (4)	0.037 (4)	−0.002 (4)	−0.007 (4)	−0.014 (3)
B9	0.083 (5)	0.036 (4)	0.042 (4)	−0.006 (4)	−0.017 (4)	−0.002 (3)
B10	0.068 (5)	0.057 (5)	0.046 (4)	−0.021 (4)	−0.013 (4)	0.003 (4)
B11	0.067 (5)	0.071 (5)	0.041 (4)	−0.024 (4)	−0.018 (4)	0.007 (4)
B12	0.093 (6)	0.059 (5)	0.042 (4)	−0.024 (4)	−0.015 (4)	−0.009 (4)

Geometric parameters (Å, º)

Ni1—O7	1.935 (4)	C10—C12	1.486 (9)
Ni1—O6	1.945 (4)	C10—H10A	0.980
Ni1—B4	2.099 (7)	C11—H11A	0.960
Ni1—B5	2.114 (6)	C11—H11B	0.960
Ni1—B2	2.127 (6)	C11—H11C	0.960
Ni1—B6	2.157 (6)	C12—H12A	0.960
Ni1—B3	2.168 (6)	C12—H12B	0.960
O1—B2	1.367 (7)	C12—H12C	0.960
O1—C1	1.445 (7)	C13—C14	1.466 (10)
O2—B3	1.408 (7)	C13—C15	1.489 (9)
O2—C4	1.440 (7)	C13—H13	0.980
O3—B4	1.421 (7)	C14—H14A	0.960
O3—C7	1.454 (6)	C14—H14B	0.960
O4—B5	1.427 (7)	C14—H14C	0.960
O4—C10	1.447 (6)	C15—H15A	0.960
O5—B6	1.398 (8)	C15—H15B	0.960
O5—C13	1.450 (7)	C15—H15C	0.960
O6—H21	0.801	B2—B7	1.748 (10)
O6—H22	0.813	B2—B11	1.777 (10)
O7—H23	0.810	B2—B3	1.874 (9)
O7—H24	0.869	B2—B6	1.921 (9)
C1—C2	1.500 (9)	B3—B7	1.761 (9)
C1—C3	1.502 (9)	B3—B8	1.764 (9)
C1—H1	0.980	B3—B4	1.843 (9)
C2—H2A	0.960	B4—B9	1.751 (9)
C2—H2B	0.960	B4—B8	1.796 (9)
C2—H2C	0.960	B4—B5	1.847 (9)
C3—H3A	0.960	B5—B10	1.776 (9)
C3—H3B	0.960	B5—B9	1.781 (9)
C3—H3C	0.960	B5—B6	1.834 (9)
C4—C6	1.493 (9)	B6—B10	1.765 (10)
C4—C5	1.504 (10)	B6—B11	1.769 (9)
C4—H4	0.980	B7—B12	1.779 (10)
C5—H5A	0.960	B7—B8	1.790 (10)
C5—H5B	0.960	B7—B11	1.815 (10)
C5—H5C	0.960	B7—H7	1.100
C6—H6A	0.960	B8—B12	1.762 (11)
C6—H6B	0.960	B8—B9	1.808 (10)
C6—H6C	0.960	B8—H8	1.100
C7—C9	1.465 (9)	B9—B10	1.773 (11)
C7—C8	1.512 (9)	B9—B12	1.783 (10)
C7—H7A	0.980	B9—H9	1.100
C8—H8A	0.960	B10—B11	1.794 (10)
C8—H8B	0.960	B10—B12	1.795 (10)
C8—H8C	0.960	B10—H10	1.100
C9—H9A	0.960	B11—B12	1.763 (11)
C9—H9B	0.960	B11—H11	1.100
C9—H9C	0.960	B12—H12	1.100
C10—C11	1.475 (10)
O7—Ni1—O6	88.56 (16)	B7—B3—B2	57.4 (4)
O7—Ni1—B4	105.9 (2)	B8—B3—B2	106.2 (5)
O6—Ni1—B4	140.3 (2)	B4—B3—B2	105.4 (4)
O7—Ni1—B5	149.4 (2)	O2—B3—Ni1	107.5 (4)
O6—Ni1—B5	97.9 (2)	B7—B3—Ni1	113.0 (4)
B4—Ni1—B5	52.0 (3)	B8—B3—Ni1	114.4 (4)
O7—Ni1—B2	112.4 (2)	B4—B3—Ni1	62.5 (3)
O6—Ni1—B2	120.0 (2)	B2—B3—Ni1	63.0 (3)
B4—Ni1—B2	88.8 (3)	O3—B4—B9	126.2 (5)
B5—Ni1—B2	90.2 (3)	O3—B4—B8	125.6 (5)
O7—Ni1—B6	159.8 (2)	B9—B4—B8	61.3 (4)
O6—Ni1—B6	88.1 (2)	O3—B4—B3	118.7 (5)
B4—Ni1—B6	89.1 (3)	B9—B4—B3	108.2 (5)
B5—Ni1—B6	50.9 (3)	B8—B4—B3	58.0 (4)
B2—Ni1—B6	53.3 (2)	O3—B4—B5	119.4 (5)
O7—Ni1—B3	88.2 (2)	B9—B4—B5	59.2 (4)
O6—Ni1—B3	168.4 (2)	B8—B4—B5	109.0 (5)
B4—Ni1—B3	51.2 (2)	B3—B4—B5	111.0 (5)
B5—Ni1—B3	90.5 (2)	O3—B4—Ni1	106.3 (4)
B2—Ni1—B3	51.7 (2)	B9—B4—Ni1	115.9 (4)
B6—Ni1—B3	91.1 (3)	B8—B4—Ni1	116.3 (4)
B2—O1—C1	124.2 (5)	B3—B4—Ni1	66.4 (3)
B3—O2—C4	124.2 (5)	B5—B4—Ni1	64.4 (3)
B4—O3—C7	120.2 (5)	O4—B5—B10	126.6 (5)
B5—O4—C10	119.6 (4)	O4—B5—B9	123.7 (5)
B6—O5—C13	120.8 (5)	B10—B5—B9	59.8 (4)
Ni1—O6—H21	132.8	O4—B5—B6	123.2 (5)
Ni1—O6—H22	110.6	B10—B5—B6	58.5 (4)
H21—O6—H22	114.3	B9—B5—B6	106.7 (4)
Ni1—O7—H23	130.0	O4—B5—B4	119.2 (5)
Ni1—O7—H24	107.3	B10—B5—B4	105.9 (4)
H23—O7—H24	115.9	B9—B5—B4	57.7 (4)
O1—C1—C2	109.6 (6)	B6—B5—B4	108.5 (4)
O1—C1—C3	108.0 (6)	O4—B5—Ni1	109.4 (4)
C2—C1—C3	113.2 (6)	B10—B5—Ni1	115.6 (4)
O1—C1—H1	108.6	B9—B5—Ni1	113.9 (4)
C2—C1—H1	108.6	B6—B5—Ni1	65.8 (3)
C3—C1—H1	108.6	B4—B5—Ni1	63.6 (3)
C1—C2—H2A	109.5	O5—B6—B10	127.1 (5)
C1—C2—H2B	109.5	O5—B6—B11	128.7 (5)
H2A—C2—H2B	109.5	B10—B6—B11	61.0 (4)
C1—C2—H2C	109.5	O5—B6—B5	119.0 (5)
H2A—C2—H2C	109.5	B10—B6—B5	59.1 (4)
H2B—C2—H2C	109.5	B11—B6—B5	107.3 (5)
C1—C3—H3A	109.5	O5—B6—B2	122.1 (5)
C1—C3—H3B	109.5	B10—B6—B2	106.0 (5)
H3A—C3—H3B	109.5	B11—B6—B2	57.4 (4)
C1—C3—H3C	109.5	B5—B6—B2	106.2 (4)
H3A—C3—H3C	109.5	O5—B6—Ni1	107.2 (4)
H3B—C3—H3C	109.5	B10—B6—Ni1	114.0 (4)
O2—C4—C6	106.7 (5)	B11—B6—Ni1	112.6 (4)
O2—C4—C5	110.7 (6)	B5—B6—Ni1	63.4 (3)
C6—C4—C5	111.4 (6)	B2—B6—Ni1	62.6 (3)
O2—C4—H4	109.3	B2—B7—B3	64.6 (4)
C6—C4—H4	109.3	B2—B7—B12	107.8 (5)
C5—C4—H4	109.3	B3—B7—B12	107.9 (5)
C4—C5—H5A	109.5	B2—B7—B8	110.7 (5)
C4—C5—H5B	109.5	B3—B7—B8	59.6 (4)
H5A—C5—H5B	109.5	B12—B7—B8	59.2 (4)
C4—C5—H5C	109.5	B2—B7—B11	59.8 (4)
H5A—C5—H5C	109.5	B3—B7—B11	110.7 (5)
H5B—C5—H5C	109.5	B12—B7—B11	58.7 (4)
C4—C6—H6A	109.5	B8—B7—B11	106.9 (5)
C4—C6—H6B	109.5	B2—B7—H7	119.4
H6A—C6—H6B	109.5	B3—B7—H7	119.5
C4—C6—H6C	109.5	B12—B7—H7	123.2
H6A—C6—H6C	109.5	B8—B7—H7	122.0
H6B—C6—H6C	109.5	B11—B7—H7	122.1
O3—C7—C9	109.0 (6)	B12—B8—B3	108.6 (5)
O3—C7—C8	108.3 (5)	B12—B8—B7	60.1 (4)
C9—C7—C8	112.2 (6)	B3—B8—B7	59.4 (4)
O3—C7—H7A	109.1	B12—B8—B4	106.4 (5)
C9—C7—H7A	109.1	B3—B8—B4	62.3 (4)
C8—C7—H7A	109.1	B7—B8—B4	107.8 (5)
C7—C8—H8A	109.5	B12—B8—B9	59.9 (4)
C7—C8—H8B	109.5	B3—B8—B9	109.2 (5)
H8A—C8—H8B	109.5	B7—B8—B9	107.8 (5)
C7—C8—H8C	109.5	B4—B8—B9	58.1 (4)
H8A—C8—H8C	109.5	B12—B8—H8	122.1
H8B—C8—H8C	109.5	B3—B8—H8	120.3
C7—C9—H9A	109.5	B7—B8—H8	122.1
C7—C9—H9B	109.5	B4—B8—H8	122.3
H9A—C9—H9B	109.5	B9—B8—H8	122.0
C7—C9—H9C	109.5	B4—B9—B10	110.3 (5)
H9A—C9—H9C	109.5	B4—B9—B5	63.1 (4)
H9B—C9—H9C	109.5	B10—B9—B5	59.9 (4)
O4—C10—C11	110.3 (6)	B4—B9—B12	107.4 (5)
O4—C10—C12	109.3 (6)	B10—B9—B12	60.6 (4)
C11—C10—C12	110.2 (6)	B5—B9—B12	108.7 (5)
O4—C10—H10A	109.0	B4—B9—B8	60.6 (4)
C11—C10—H10A	109.0	B10—B9—B8	109.1 (5)
C12—C10—H10A	109.0	B5—B9—B8	111.5 (5)
C10—C11—H11A	109.5	B12—B9—B8	58.7 (4)
C10—C11—H11B	109.5	B4—B9—H9	120.4
H11A—C11—H11B	109.5	B10—B9—H9	120.9
C10—C11—H11C	109.5	B5—B9—H9	119.6
H11A—C11—H11C	109.5	B12—B9—H9	122.8
H11B—C11—H11C	109.5	B8—B9—H9	120.8
C10—C12—H12A	109.5	B6—B10—B9	110.1 (5)
C10—C12—H12B	109.5	B6—B10—B5	62.4 (4)
H12A—C12—H12B	109.5	B9—B10—B5	60.2 (4)
C10—C12—H12C	109.5	B6—B10—B11	59.6 (4)
H12A—C12—H12C	109.5	B9—B10—B11	107.2 (5)
H12B—C12—H12C	109.5	B5—B10—B11	108.7 (5)
O5—C13—C14	108.9 (6)	B6—B10—B12	107.9 (5)
O5—C13—C15	107.4 (6)	B9—B10—B12	60.0 (4)
C14—C13—C15	112.2 (7)	B5—B10—B12	108.4 (5)
O5—C13—H13	109.4	B11—B10—B12	58.8 (4)
C14—C13—H13	109.4	B6—B10—H10	120.3
C15—C13—H13	109.4	B9—B10—H10	121.4
C13—C14—H14A	109.5	B5—B10—H10	120.5
C13—C14—H14B	109.5	B11—B10—H10	122.7
H14A—C14—H14B	109.5	B12—B10—H10	122.3
C13—C14—H14C	109.5	B12—B11—B6	109.2 (5)
H14A—C14—H14C	109.5	B12—B11—B2	107.3 (5)
H14B—C14—H14C	109.5	B6—B11—B2	65.6 (4)
C13—C15—H15A	109.5	B12—B11—B10	60.6 (4)
C13—C15—H15B	109.5	B6—B11—B10	59.4 (4)
H15A—C15—H15B	109.5	B2—B11—B10	111.1 (5)
C13—C15—H15C	109.5	B12—B11—B7	59.6 (4)
H15A—C15—H15C	109.5	B6—B11—B7	111.6 (5)
H15B—C15—H15C	109.5	B2—B11—B7	58.2 (4)
O1—B2—B7	135.4 (5)	B10—B11—B7	108.9 (6)
O1—B2—B11	127.4 (5)	B12—B11—H11	122.4
B7—B2—B11	62.0 (4)	B6—B11—H11	118.7
O1—B2—B3	123.4 (5)	B2—B11—H11	120.1
B7—B2—B3	58.1 (4)	B10—B11—H11	121.0
B11—B2—B3	107.4 (5)	B7—B11—H11	121.6
O1—B2—B6	111.8 (5)	B8—B12—B11	110.5 (5)
B7—B2—B6	107.7 (5)	B8—B12—B7	60.7 (4)
B11—B2—B6	57.0 (3)	B11—B12—B7	61.6 (4)
B3—B2—B6	108.9 (4)	B8—B12—B9	61.3 (4)
O1—B2—Ni1	100.0 (4)	B11—B12—B9	108.1 (5)
B7—B2—Ni1	115.5 (4)	B7—B12—B9	109.3 (5)
B11—B2—Ni1	113.6 (4)	B8—B12—B10	110.3 (5)
B3—B2—Ni1	65.3 (3)	B11—B12—B10	60.6 (4)
B6—B2—Ni1	64.2 (3)	B7—B12—B10	110.5 (5)
O2—B3—B7	127.2 (5)	B9—B12—B10	59.4 (4)
O2—B3—B8	127.4 (5)	B8—B12—H12	119.9
B7—B3—B8	61.0 (4)	B11—B12—H12	120.7
O2—B3—B4	121.4 (5)	B7—B12—H12	120.2
B7—B3—B4	107.0 (5)	B9—B12—H12	121.9
B8—B3—B4	59.7 (4)	B10—B12—H12	120.7
O2—B3—B2	120.7 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H21···O3^i	0.80	1.85	2.634 (6)	166
O7—H23···O4^i	0.81	1.89	2.692 (5)	171

Symmetry code: (i) −x+2, −y+1, −z+2.