A second solvatomorph of poly[[μ₄-N,N′-(1,3,5-oxadiazinane-3,5-di­yl)bis­(carbamoyl­methano­ato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization

The title compound is a second solvatomorph of the earlier reported compound. The complex nickel(II) anions exhibit an L-shaped geometry. The central Ni atom is in a square-planar N₂O₂ coordination arrangement. In crystal, the complex nickel(II) anions and the potassium cations form layers stacked along the a-axis direction.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.041
• wR factor = 0.082
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            block
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT314_ALERT_2_C Small Angle for H2O: Metal-O10      -H10O      .      73.80 Degree
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.54 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1B      - C2B      .       1.55 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6       - C7       .       1.54 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6B      - C7B      .       1.53 Ang.
PLAT707_ALERT_1_C D...A   Calc    2.852(3), Rep    2.858(3), Dev..       2.00 Sigma
              O8       -O4B             1.555   2.000 ........     #  109 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.130 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.63A   From O10            -0.44 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       8.05 Why ?
PLAT398_ALERT_2_G Deviating  C-O-C    Angle From 120 for O5B            109.9 Degree
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6 Note
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.23 Ratio
PLAT774_ALERT_1_G Check   X-Y Bond in CIF: K2       --K3        ..       4.27 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...        465 Deg.
              O6B  -C6B  -K1      1.555   1.555   1.545             44.70 Deg.
PLAT793_ALERT_4_G Model has Chirality at N3          (Centro SPGR)          S Verify
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (III)     .       2.85 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1B      (III)     .       2.86 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          7 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  15 ALERT level G = General information/check it is not something unexpected

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

---

Computing details

Data collection: COLLECT (Bruker, 2008); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Poly[triaquabis[µ₄-N,N'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium]

Crystal data

[K4Ni2(C7H6N4O7)2(H2O)3]	F(000) = 1704
Mr = 844.18	Dx = 2.085 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 20.3825 (5) Å	Cell parameters from 12179 reflections
b = 7.7039 (3) Å	θ = 1.0–30.0°
c = 17.3078 (6) Å	µ = 2.12 mm^−1
β = 98.240 (2)°	T = 100 K
V = 2689.69 (16) Å^3	Orange, block
Z = 4	0.15 × 0.09 × 0.08 mm

Data collection

Bruker Kappa APEXII CCD diffractometer	6148 independent reflections
Radiation source: fine-focus sealed tube	5118 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromator	Rint = 0.043
Detector resolution: 16 pixels mm^-1	θmax = 27.5°, θmin = 2.5°
φ scans and ω scans with κ offset	h = −26→26
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	k = −10→10
Tmin = 0.746, Tmax = 0.842	l = −22→22
25068 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.041	H-atom parameters constrained
wR(F^2) = 0.082	w = 1/[σ^2(Fo^2) + 8.0539P] where P = (Fo^2 + 2Fc^2)/3
S = 1.14	(Δ/σ)max < 0.001
6148 reflections	Δρmax = 0.63 e Å^−3
406 parameters	Δρmin = −0.45 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
Ni1	0.47434 (2)	0.39867 (5)	0.07544 (2)	0.01087 (9)
K1	0.17619 (4)	0.53183 (9)	0.11705 (4)	0.01892 (16)
K2	0.19572 (3)	0.36084 (9)	−0.07023 (4)	0.01670 (15)
K3	0.27474 (3)	0.87045 (9)	0.01255 (4)	0.01761 (15)
K4	0.37676 (4)	0.05611 (9)	−0.14504 (4)	0.02025 (16)
O1	0.41934 (10)	0.2347 (3)	0.01663 (13)	0.0155 (5)
O2	0.55123 (10)	0.2576 (3)	0.08187 (12)	0.0138 (4)
O3	0.66101 (11)	0.2786 (3)	0.11647 (14)	0.0178 (5)
O4	0.63860 (11)	0.6017 (3)	0.18521 (13)	0.0175 (5)
O5	0.43257 (10)	0.6088 (3)	0.23723 (12)	0.0144 (4)
O6	0.28491 (10)	0.5095 (3)	0.04127 (13)	0.0144 (5)
O7	0.31296 (10)	0.1927 (3)	−0.03135 (13)	0.0145 (4)
O8	0.23728 (13)	0.4224 (4)	0.26454 (15)	0.0296 (6)
H8O	0.234956	0.311841	0.266821	0.044*
H8P	0.220280	0.460928	0.303719	0.044*
O9	0.22781 (12)	0.4456 (3)	−0.21414 (15)	0.0260 (6)
H9P	0.270092	0.459040	−0.210682	0.039*
H9O	0.209842	0.522979	−0.245902	0.039*
O10	0.32908 (13)	1.1134 (4)	0.14694 (15)	0.0306 (6)
H10O	0.287037	1.137097	0.135669	0.046*
H10P	0.338827	1.126557	0.197749	0.046*
N1	0.52942 (12)	0.5586 (3)	0.13120 (14)	0.0113 (5)
N2	0.51068 (13)	0.7242 (3)	0.15852 (15)	0.0124 (5)
N3	0.39268 (13)	0.6979 (3)	0.10530 (15)	0.0131 (5)
N4	0.39871 (13)	0.5297 (3)	0.07165 (15)	0.0122 (5)
C1	0.60452 (15)	0.3371 (4)	0.11225 (18)	0.0137 (6)
C2	0.59253 (16)	0.5163 (4)	0.14705 (18)	0.0146 (6)
C3	0.45459 (15)	0.7945 (4)	0.10429 (19)	0.0140 (6)
H3A	0.447429	0.917052	0.118117	0.017*
H3B	0.466161	0.792495	0.050662	0.017*
C4	0.49161 (15)	0.7092 (4)	0.23624 (18)	0.0140 (6)
H4A	0.528350	0.654533	0.271547	0.017*
H4B	0.484584	0.826836	0.256513	0.017*
C5	0.37883 (16)	0.6825 (4)	0.18499 (18)	0.0155 (6)
H5A	0.368739	0.799144	0.204239	0.019*
H5B	0.338951	0.609318	0.185349	0.019*
C6	0.34231 (15)	0.4539 (4)	0.04236 (17)	0.0117 (6)
C7	0.35790 (15)	0.2774 (4)	0.00678 (17)	0.0122 (6)
Ni1B	0.01223 (2)	0.08795 (5)	0.09162 (2)	0.01243 (9)
O1B	0.08679 (11)	0.2257 (3)	0.07813 (13)	0.0166 (5)
O2B	−0.04769 (11)	0.2677 (3)	0.05952 (13)	0.0156 (5)
O3B	−0.15683 (11)	0.3148 (3)	0.03336 (14)	0.0184 (5)
O4B	−0.17542 (11)	−0.0118 (3)	0.10065 (13)	0.0164 (5)
O5B	0.00334 (11)	−0.1490 (3)	0.25474 (13)	0.0170 (5)
O6B	0.18685 (11)	−0.1330 (3)	0.14427 (14)	0.0185 (5)
O7B	0.19555 (11)	0.1959 (3)	0.07804 (14)	0.0200 (5)
N1B	−0.06184 (13)	−0.0419 (3)	0.10402 (15)	0.0133 (5)
N2B	−0.06258 (13)	−0.2169 (3)	0.13205 (15)	0.0134 (5)
N3B	0.05905 (13)	−0.2534 (3)	0.14984 (15)	0.0135 (5)
N4B	0.07292 (13)	−0.0845 (3)	0.12181 (15)	0.0140 (5)
C1B	−0.10848 (16)	0.2241 (4)	0.05852 (18)	0.0144 (6)
C2B	−0.11930 (16)	0.0406 (4)	0.09058 (17)	0.0137 (6)
C3B	−0.00599 (15)	−0.3127 (4)	0.10940 (19)	0.0146 (6)
H3B1	−0.006462	−0.300402	0.052383	0.017*
H3B2	−0.011318	−0.437434	0.120686	0.017*
C4B	−0.05815 (16)	−0.2189 (4)	0.21681 (18)	0.0152 (6)
H4B1	−0.095254	−0.150425	0.232299	0.018*
H4B2	−0.062785	−0.339827	0.234578	0.018*
C5B	0.05751 (16)	−0.2475 (4)	0.23366 (19)	0.0158 (6)
H5B1	0.054706	−0.367518	0.253325	0.019*
H5B2	0.099552	−0.196407	0.259598	0.019*
C6B	0.13592 (16)	−0.0447 (4)	0.12181 (18)	0.0154 (6)
C7B	0.14124 (15)	0.1389 (4)	0.08983 (18)	0.0143 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0117 (2)	0.00866 (18)	0.01215 (19)	0.00042 (14)	0.00137 (14)	−0.00210 (15)
K1	0.0225 (4)	0.0128 (3)	0.0229 (4)	0.0021 (3)	0.0082 (3)	0.0018 (3)
K2	0.0181 (4)	0.0124 (3)	0.0182 (3)	0.0002 (3)	−0.0022 (3)	−0.0009 (3)
K3	0.0162 (3)	0.0130 (3)	0.0229 (4)	−0.0001 (3)	0.0006 (3)	0.0043 (3)
K4	0.0253 (4)	0.0118 (3)	0.0265 (4)	−0.0019 (3)	0.0134 (3)	−0.0026 (3)
O1	0.0140 (11)	0.0129 (11)	0.0195 (12)	−0.0001 (9)	0.0021 (9)	−0.0028 (9)
O2	0.0149 (11)	0.0116 (10)	0.0149 (11)	0.0018 (8)	0.0020 (8)	−0.0011 (9)
O3	0.0124 (11)	0.0158 (11)	0.0253 (13)	0.0022 (9)	0.0030 (9)	−0.0007 (10)
O4	0.0151 (11)	0.0154 (11)	0.0207 (12)	−0.0003 (9)	−0.0016 (9)	−0.0013 (9)
O5	0.0159 (11)	0.0146 (11)	0.0135 (11)	−0.0009 (9)	0.0044 (8)	0.0014 (9)
O6	0.0135 (11)	0.0127 (11)	0.0168 (11)	0.0013 (9)	0.0016 (9)	−0.0016 (9)
O7	0.0144 (11)	0.0138 (11)	0.0148 (11)	−0.0021 (9)	0.0005 (8)	−0.0015 (9)
O8	0.0368 (16)	0.0286 (14)	0.0253 (14)	0.0059 (12)	0.0103 (11)	0.0025 (11)
O9	0.0159 (13)	0.0345 (15)	0.0268 (14)	−0.0018 (11)	0.0006 (10)	0.0045 (11)
O10	0.0259 (14)	0.0390 (16)	0.0269 (14)	0.0052 (12)	0.0038 (11)	0.0047 (12)
N1	0.0137 (13)	0.0095 (12)	0.0107 (12)	0.0008 (10)	0.0022 (10)	−0.0013 (10)
N2	0.0151 (13)	0.0104 (12)	0.0118 (12)	0.0006 (10)	0.0018 (10)	−0.0017 (10)
N3	0.0177 (14)	0.0090 (12)	0.0125 (13)	0.0001 (10)	0.0021 (10)	−0.0040 (10)
N4	0.0176 (14)	0.0075 (12)	0.0116 (12)	0.0018 (10)	0.0024 (10)	−0.0028 (10)
C1	0.0176 (16)	0.0137 (15)	0.0105 (14)	−0.0010 (12)	0.0042 (12)	0.0031 (12)
C2	0.0179 (17)	0.0124 (15)	0.0141 (15)	−0.0020 (12)	0.0039 (12)	0.0019 (12)
C3	0.0158 (16)	0.0091 (14)	0.0164 (15)	0.0002 (12)	0.0002 (12)	−0.0002 (12)
C4	0.0174 (16)	0.0141 (15)	0.0106 (14)	0.0009 (12)	0.0022 (12)	−0.0019 (12)
C5	0.0177 (16)	0.0152 (15)	0.0139 (15)	−0.0005 (12)	0.0036 (12)	−0.0020 (12)
C6	0.0149 (15)	0.0110 (14)	0.0092 (14)	−0.0001 (12)	0.0023 (11)	0.0008 (11)
C7	0.0165 (16)	0.0098 (14)	0.0105 (14)	−0.0003 (11)	0.0026 (11)	0.0020 (11)
Ni1B	0.0128 (2)	0.00920 (19)	0.0149 (2)	−0.00029 (15)	0.00073 (15)	0.00233 (15)
O1B	0.0159 (12)	0.0116 (11)	0.0224 (12)	−0.0001 (9)	0.0028 (9)	0.0032 (9)
O2B	0.0159 (12)	0.0122 (11)	0.0179 (11)	−0.0007 (9)	−0.0001 (9)	0.0019 (9)
O3B	0.0165 (12)	0.0134 (11)	0.0246 (13)	0.0028 (9)	0.0003 (9)	0.0034 (10)
O4B	0.0149 (12)	0.0140 (11)	0.0203 (12)	0.0005 (9)	0.0021 (9)	0.0004 (9)
O5B	0.0202 (12)	0.0165 (12)	0.0138 (11)	0.0000 (9)	0.0007 (9)	−0.0009 (9)
O6B	0.0139 (11)	0.0157 (11)	0.0251 (12)	0.0009 (9)	0.0004 (9)	−0.0003 (10)
O7B	0.0164 (12)	0.0168 (12)	0.0277 (13)	−0.0025 (9)	0.0067 (10)	0.0025 (10)
N1B	0.0168 (14)	0.0075 (12)	0.0152 (13)	−0.0003 (10)	0.0009 (10)	0.0000 (10)
N2B	0.0158 (13)	0.0095 (12)	0.0149 (13)	0.0000 (10)	0.0021 (10)	0.0021 (10)
N3B	0.0154 (13)	0.0094 (12)	0.0154 (13)	−0.0013 (10)	0.0014 (10)	0.0048 (10)
N4B	0.0146 (13)	0.0101 (12)	0.0170 (13)	−0.0006 (10)	0.0018 (10)	0.0021 (10)
C1B	0.0197 (17)	0.0128 (15)	0.0109 (14)	−0.0019 (12)	0.0023 (12)	−0.0021 (12)
C2B	0.0188 (17)	0.0114 (14)	0.0104 (14)	−0.0001 (12)	0.0004 (12)	−0.0018 (11)
C3B	0.0133 (15)	0.0122 (15)	0.0176 (16)	−0.0013 (12)	0.0002 (12)	−0.0008 (12)
C4B	0.0157 (16)	0.0129 (15)	0.0165 (15)	−0.0008 (12)	0.0009 (12)	0.0037 (12)
C5B	0.0177 (17)	0.0127 (15)	0.0168 (16)	0.0014 (12)	0.0014 (12)	0.0041 (12)
C6B	0.0170 (16)	0.0154 (16)	0.0137 (15)	0.0001 (12)	0.0017 (12)	−0.0035 (12)
C7B	0.0163 (16)	0.0144 (15)	0.0122 (15)	−0.0005 (12)	0.0017 (12)	−0.0007 (12)

Geometric parameters (Å, º)

Ni1—N4	1.836 (3)	O5—C4	1.433 (4)
Ni1—N1	1.844 (3)	O5—C5	1.434 (4)
Ni1—O1	1.887 (2)	O6—C6	1.244 (4)
Ni1—O2	1.897 (2)	O7—C7	1.236 (4)
K1—O6B^i	2.628 (2)	O8—H8O	0.8546
K1—O7B	2.717 (2)	O8—H8P	0.8575
K1—O6	2.737 (2)	O9—H9P	0.8615
K1—O8	2.805 (3)	O9—H9O	0.8567
K1—O3B^ii	2.834 (2)	O10—H10O	0.8704
K1—O1B	2.998 (2)	O10—H10P	0.8792
K1—N3B^i	3.025 (3)	N1—C2	1.317 (4)
K1—C7B	3.130 (3)	N1—N2	1.431 (3)
K1—C6B^i	3.368 (3)	N2—C4	1.457 (4)
K1—K2	3.5736 (10)	N2—C3	1.474 (4)
K1—K3	3.8927 (10)	N3—N4	1.433 (3)
K2—O6	2.708 (2)	N3—C5	1.452 (4)
K2—O7	2.717 (2)	N3—C3	1.467 (4)
K2—O3B^ii	2.725 (2)	N4—C6	1.324 (4)
K2—O9	2.743 (3)	C1—C2	1.540 (4)
K2—O4B^iii	2.760 (2)	C3—H3A	0.9900
K2—O7B	2.864 (2)	C3—H3B	0.9900
K2—N2B^iii	2.984 (3)	C4—H4A	0.9900
K2—C6	3.401 (3)	C4—H4B	0.9900
K2—C7	3.443 (3)	C5—H5A	0.9900
K2—C2B^iii	3.458 (3)	C5—H5B	0.9900
K2—K3^iv	4.2728 (10)	C6—C7	1.544 (4)
K3—O7^i	2.742 (2)	Ni1B—N4B	1.839 (3)
K3—O3B^ii	2.810 (2)	Ni1B—N1B	1.849 (3)
K3—O4B^ii	2.826 (2)	Ni1B—O2B	1.877 (2)
K3—O6	2.827 (2)	Ni1B—O1B	1.895 (2)
K3—O3^v	2.976 (2)	O1B—C7B	1.287 (4)
K3—N3	3.003 (3)	O2B—C1B	1.281 (4)
K3—O10	3.066 (3)	O3B—C1B	1.235 (4)
K3—O6B^i	3.095 (2)	O4B—C2B	1.249 (4)
K3—O7B^i	3.271 (2)	O5B—C5B	1.430 (4)
K3—C2B^ii	3.475 (3)	O5B—C4B	1.434 (4)
K3—C6	3.501 (3)	O6B—C6B	1.255 (4)
K3—C1B^ii	3.512 (3)	O7B—C7B	1.235 (4)
K3—H10O	2.9446	N1B—C2B	1.323 (4)
K4—O7	2.721 (2)	N1B—N2B	1.434 (3)
K4—O4^v	2.733 (2)	N2B—C4B	1.457 (4)
K4—O3^vi	2.756 (2)	N2B—C3B	1.469 (4)
K4—O5^vii	2.779 (2)	N3B—N4B	1.431 (3)
K4—N2^v	2.887 (3)	N3B—C5B	1.456 (4)
K4—O2^vi	2.955 (2)	N3B—C3B	1.480 (4)
K4—O8^vii	3.047 (3)	N4B—C6B	1.320 (4)
K4—C1^vi	3.095 (3)	C1B—C2B	1.546 (4)
K4—O1	3.127 (2)	C3B—H3B1	0.9900
K4—C7	3.201 (3)	C3B—H3B2	0.9900
K4—C2^v	3.354 (3)	C4B—H4B1	0.9900
K4—C5^vii	3.474 (3)	C4B—H4B2	0.9900
O1—C7	1.282 (4)	C5B—H5B1	0.9900
O2—C1	1.291 (4)	C5B—H5B2	0.9900
O3—C1	1.229 (4)	C6B—C7B	1.528 (4)
O4—C2	1.254 (4)
N4—Ni1—N1	95.53 (11)	N2^v—K4—O1	72.10 (7)
N4—Ni1—O1	85.30 (10)	O2^vi—K4—O1	88.24 (6)
N1—Ni1—O1	178.66 (11)	O8^vii—K4—O1	123.68 (7)
N4—Ni1—O2	177.92 (11)	C1^vi—K4—O1	104.79 (7)
N1—Ni1—O2	85.18 (10)	O7—K4—C7	22.25 (7)
O1—Ni1—O2	94.02 (9)	O4^v—K4—C7	70.87 (7)
O6B^i—K1—O7B	165.68 (7)	O3^vi—K4—C7	106.35 (7)
O6B^i—K1—O6	95.50 (7)	O5^vii—K4—C7	162.77 (8)
O7B—K1—O6	70.41 (7)	N2^v—K4—C7	86.82 (8)
O6B^i—K1—O8	96.75 (8)	O2^vi—K4—C7	104.10 (7)
O7B—K1—O8	83.03 (8)	O8^vii—K4—C7	100.36 (8)
O6—K1—O8	97.64 (7)	C1^vi—K4—C7	113.38 (8)
O6B^i—K1—O3B^ii	75.65 (7)	O1—K4—C7	23.34 (7)
O7B—K1—O3B^ii	100.07 (7)	O7—K4—C2^v	74.75 (7)
O6—K1—O3B^ii	66.54 (7)	O4^v—K4—C2^v	20.73 (7)
O8—K1—O3B^ii	161.16 (8)	O3^vi—K4—C2^v	167.98 (8)
O6B^i—K1—O1B	147.71 (7)	O5^vii—K4—C2^v	110.16 (7)
O7B—K1—O1B	45.58 (6)	N2^v—K4—C2^v	43.27 (7)
O6—K1—O1B	110.52 (7)	O2^vi—K4—C2^v	136.36 (7)
O8—K1—O1B	98.30 (7)	O8^vii—K4—C2^v	95.92 (8)
O3B^ii—K1—O1B	96.98 (7)	C1^vi—K4—C2^v	160.86 (8)
O6B^i—K1—N3B^i	58.41 (7)	O1—K4—C2^v	63.19 (7)
O7B—K1—N3B^i	135.57 (7)	C7—K4—C2^v	61.97 (8)
O6—K1—N3B^i	147.07 (7)	O7—K4—C5^vii	151.88 (7)
O8—K1—N3B^i	104.66 (8)	O4^v—K4—C5^vii	108.05 (7)
O3B^ii—K1—N3B^i	86.25 (7)	O3^vi—K4—C5^vii	72.21 (7)
O1B—K1—N3B^i	90.10 (7)	O5^vii—K4—C5^vii	23.29 (7)
O6B^i—K1—C7B	171.25 (8)	N2^v—K4—C5^vii	97.79 (7)
O7B—K1—C7B	23.02 (7)	O2^vi—K4—C5^vii	79.33 (7)
O6—K1—C7B	92.84 (8)	O8^vii—K4—C5^vii	73.58 (7)
O8—K1—C7B	84.73 (8)	C1^vi—K4—C5^vii	67.75 (8)
O3B^ii—K1—C7B	105.44 (8)	O1—K4—C5^vii	162.73 (7)
O1B—K1—C7B	24.11 (7)	C7—K4—C5^vii	173.84 (8)
N3B^i—K1—C7B	112.86 (8)	C2^v—K4—C5^vii	119.08 (8)
O6B^i—K1—C6B^i	19.63 (7)	C7—O1—Ni1	113.14 (19)
O7B—K1—C6B^i	166.68 (8)	C7—O1—K4	81.58 (17)
O6—K1—C6B^i	106.83 (7)	Ni1—O1—K4	147.60 (10)
O8—K1—C6B^i	110.29 (8)	C1—O2—Ni1	113.09 (19)
O3B^ii—K1—C6B^i	67.44 (7)	C1—O2—K4^vi	83.85 (17)
O1B—K1—C6B^i	128.70 (7)	Ni1—O2—K4^vi	148.49 (10)
N3B^i—K1—C6B^i	42.60 (7)	C1—O3—K4^vi	94.03 (19)
C7B—K1—C6B^i	152.81 (8)	C1—O3—K3^v	127.3 (2)
O6B^i—K1—K2	120.51 (6)	K4^vi—O3—K3^v	86.44 (6)
O7B—K1—K2	52.02 (5)	C2—O4—K4^v	108.80 (19)
O6—K1—K2	48.63 (5)	C4—O5—C5	110.2 (2)
O8—K1—K2	128.47 (6)	C4—O5—K4^viii	133.50 (17)
O3B^ii—K1—K2	48.67 (5)	C5—O5—K4^viii	106.70 (16)
O1B—K1—K2	69.47 (5)	C6—O6—K2	113.52 (19)
N3B^i—K1—K2	124.43 (6)	C6—O6—K1	147.0 (2)
C7B—K1—K2	63.86 (6)	K2—O6—K1	82.02 (6)
C6B^i—K1—K2	116.01 (6)	C6—O6—K3	112.75 (18)
O6B^i—K1—K3	52.41 (5)	K2—O6—K3	105.41 (7)
O7B—K1—K3	114.82 (5)	K1—O6—K3	88.76 (6)
O6—K1—K3	46.56 (5)	C7—O7—K2	116.01 (19)
O8—K1—K3	115.66 (6)	C7—O7—K4	101.30 (18)
O3B^ii—K1—K3	46.14 (5)	K2—O7—K4	119.99 (8)
O1B—K1—K3	139.50 (5)	C7—O7—K3^iv	123.27 (19)
N3B^i—K1—K3	101.21 (5)	K2—O7—K3^iv	103.04 (7)
C7B—K1—K3	134.40 (6)	K4—O7—K3^iv	91.98 (7)
C6B^i—K1—K3	60.40 (6)	K1—O8—K4^viii	135.32 (10)
K2—K1—K3	72.16 (2)	K1—O8—H8O	108.7
O6—K2—O7	63.15 (6)	K4^viii—O8—H8O	94.8
O6—K2—O3B^ii	68.50 (7)	K1—O8—H8P	116.0
O7—K2—O3B^ii	130.88 (7)	K4^viii—O8—H8P	91.6
O6—K2—O9	108.86 (7)	H8O—O8—H8P	106.1
O7—K2—O9	91.30 (7)	K2—O9—H9P	109.4
O3B^ii—K2—O9	96.29 (8)	K2—O9—H9O	127.8
O6—K2—O4B^iii	127.95 (7)	H9P—O9—H9O	107.0
O7—K2—O4B^iii	71.65 (7)	K3—O10—H10O	73.8
O3B^ii—K2—O4B^iii	153.83 (7)	K3—O10—H10P	146.5
O9—K2—O4B^iii	96.17 (8)	H10O—O10—H10P	105.9
O6—K2—O7B	68.65 (7)	C2—N1—N2	116.8 (3)
O7—K2—O7B	71.37 (7)	C2—N1—Ni1	116.5 (2)
O3B^ii—K2—O7B	99.16 (7)	N2—N1—Ni1	126.66 (19)
O9—K2—O7B	161.85 (8)	N1—N2—C4	110.7 (2)
O4B^iii—K2—O7B	73.70 (7)	N1—N2—C3	109.7 (2)
O6—K2—N2B^iii	153.59 (7)	C4—N2—C3	109.4 (2)
O7—K2—N2B^iii	129.35 (7)	N1—N2—K4^v	104.06 (16)
O3B^ii—K2—N2B^iii	98.31 (7)	C4—N2—K4^v	116.19 (18)
O9—K2—N2B^iii	94.92 (7)	C3—N2—K4^v	106.62 (17)
O4B^iii—K2—N2B^iii	57.71 (7)	N4—N3—C5	110.6 (2)
O7B—K2—N2B^iii	92.22 (7)	N4—N3—C3	109.3 (2)
O6—K2—C6	19.59 (7)	C5—N3—C3	109.7 (2)
O7—K2—C6	44.71 (7)	N4—N3—K3	106.96 (16)
O3B^ii—K2—C6	86.20 (7)	C5—N3—K3	107.10 (18)
O9—K2—C6	99.55 (7)	C3—N3—K3	113.13 (18)
O4B^iii—K2—C6	114.21 (7)	C6—N4—N3	115.7 (2)
O7B—K2—C6	72.17 (7)	C6—N4—Ni1	116.7 (2)
N2B^iii—K2—C6	164.29 (7)	N3—N4—Ni1	127.1 (2)
O6—K2—C7	45.08 (7)	O3—C1—O2	125.2 (3)
O7—K2—C7	18.82 (7)	O3—C1—C2	120.4 (3)
O3B^ii—K2—C7	112.08 (7)	O2—C1—C2	114.4 (3)
O9—K2—C7	93.17 (7)	O3—C1—K4^vi	62.64 (17)
O4B^iii—K2—C7	90.08 (7)	O2—C1—K4^vi	71.65 (16)
O7B—K2—C7	72.22 (7)	C2—C1—K4^vi	145.90 (19)
N2B^iii—K2—C7	147.43 (7)	O4—C2—N1	127.9 (3)
C6—K2—C7	26.07 (7)	O4—C2—C1	121.8 (3)
O6—K2—C2B^iii	134.22 (7)	N1—C2—C1	110.2 (3)
O7—K2—C2B^iii	88.06 (7)	O4—C2—K4^v	50.47 (16)
O3B^ii—K2—C2B^iii	134.59 (7)	N1—C2—K4^v	86.15 (18)
O9—K2—C2B^iii	106.44 (8)	C1—C2—K4^v	146.74 (19)
O4B^iii—K2—C2B^iii	19.29 (7)	N3—C3—N2	113.3 (2)
O7B—K2—C2B^iii	68.67 (7)	N3—C3—H3A	108.9
N2B^iii—K2—C2B^iii	42.10 (7)	N2—C3—H3A	108.9
C6—K2—C2B^iii	126.35 (7)	N3—C3—H3B	108.9
C7—K2—C2B^iii	105.43 (7)	N2—C3—H3B	108.9
O6—K2—K1	49.34 (5)	H3A—C3—H3B	107.7
O7—K2—K1	99.18 (5)	O5—C4—N2	112.9 (2)
O3B^ii—K2—K1	51.36 (5)	O5—C4—H4A	109.0
O9—K2—K1	143.89 (6)	N2—C4—H4A	109.0
O4B^iii—K2—K1	119.94 (5)	O5—C4—H4B	109.0
O7B—K2—K1	48.41 (5)	N2—C4—H4B	109.0
N2B^iii—K2—K1	104.38 (6)	H4A—C4—H4B	107.8
C6—K2—K1	66.77 (5)	O5—C5—N3	113.3 (2)
C7—K2—K1	86.75 (5)	O5—C5—K4^viii	50.01 (13)
C2B^iii—K2—K1	108.36 (5)	N3—C5—K4^viii	151.1 (2)
O6—K2—K3^iv	87.29 (5)	O5—C5—H5A	108.9
O7—K2—K3^iv	38.69 (5)	N3—C5—H5A	108.9
O3B^ii—K2—K3^iv	147.21 (6)	K4^viii—C5—H5A	99.6
O9—K2—K3^iv	112.80 (6)	O5—C5—H5B	108.9
O4B^iii—K2—K3^iv	40.67 (5)	N3—C5—H5B	108.9
O7B—K2—K3^iv	49.92 (5)	K4^viii—C5—H5B	65.4
N2B^iii—K2—K3^iv	94.10 (5)	H5A—C5—H5B	107.7
C6—K2—K3^iv	74.71 (5)	O6—C6—N4	128.1 (3)
C7—K2—K3^iv	53.87 (5)	O6—C6—C7	123.0 (3)
C2B^iii—K2—K3^iv	52.13 (5)	N4—C6—C7	108.9 (3)
K1—K2—K3^iv	96.17 (2)	O6—C6—K2	46.89 (15)
O7^i—K3—O3B^ii	130.32 (7)	N4—C6—K2	162.9 (2)
O7^i—K3—O4B^ii	70.29 (6)	C7—C6—K2	78.47 (16)
O3B^ii—K3—O4B^ii	60.07 (7)	O6—C6—K3	48.13 (15)
O7^i—K3—O6	157.32 (7)	N4—C6—K3	87.33 (18)
O3B^ii—K3—O6	65.69 (6)	C7—C6—K3	147.92 (19)
O4B^ii—K3—O6	121.88 (7)	K2—C6—K3	79.28 (7)
O7^i—K3—O3^v	88.18 (7)	O7—C7—O1	124.8 (3)
O3B^ii—K3—O3^v	92.43 (7)	O7—C7—C6	119.9 (3)
O4B^ii—K3—O3^v	88.69 (7)	O1—C7—C6	115.2 (3)
O6—K3—O3^v	73.94 (6)	O7—C7—K4	56.45 (16)
O7^i—K3—N3	108.15 (7)	O1—C7—K4	75.08 (16)
O3B^ii—K3—N3	120.86 (7)	C6—C7—K4	148.43 (19)
O4B^ii—K3—N3	168.61 (7)	O7—C7—K2	45.16 (15)
O6—K3—N3	55.78 (7)	O1—C7—K2	164.7 (2)
O3^v—K3—N3	79.96 (7)	C6—C7—K2	75.46 (16)
O7^i—K3—O10	64.62 (7)	K4—C7—K2	90.18 (8)
O3B^ii—K3—O10	136.54 (7)	N4B—Ni1B—N1B	95.93 (11)
O4B^ii—K3—O10	115.82 (7)	N4B—Ni1B—O2B	178.25 (11)
O6—K3—O10	117.23 (7)	N1B—Ni1B—O2B	85.75 (10)
O3^v—K3—O10	130.90 (7)	N4B—Ni1B—O1B	85.46 (10)
N3—K3—O10	71.96 (7)	N1B—Ni1B—O1B	178.61 (11)
O7^i—K3—O6B^i	115.43 (7)	O2B—Ni1B—O1B	92.86 (9)
O3B^ii—K3—O6B^i	69.03 (7)	C7B—O1B—Ni1B	112.2 (2)
O4B^ii—K3—O6B^i	94.66 (6)	C7B—O1B—K1	83.73 (17)
O6—K3—O6B^i	84.13 (6)	Ni1B—O1B—K1	152.27 (11)
O3^v—K3—O6B^i	155.90 (7)	C1B—O2B—Ni1B	113.4 (2)
N3—K3—O6B^i	96.08 (7)	C1B—O3B—K2^ii	132.9 (2)
O10—K3—O6B^i	68.32 (7)	C1B—O3B—K3^ii	114.8 (2)
O7^i—K3—O7B^i	64.91 (6)	K2^ii—O3B—K3^ii	105.44 (8)
O3B^ii—K3—O7B^i	92.46 (6)	C1B—O3B—K1^ii	124.0 (2)
O4B^ii—K3—O7B^i	66.72 (6)	K2^ii—O3B—K1^ii	79.97 (6)
O6—K3—O7B^i	136.08 (6)	K3^ii—O3B—K1^ii	87.20 (7)
O3^v—K3—O7B^i	147.96 (7)	C2B—O4B—K2^iii	113.82 (19)
N3—K3—O7B^i	123.44 (7)	C2B—O4B—K3^ii	110.98 (19)
O10—K3—O7B^i	53.97 (6)	K2^iii—O4B—K3^ii	99.81 (7)
O6B^i—K3—O7B^i	52.04 (6)	C5B—O5B—C4B	109.9 (2)
O7^i—K3—C2B^ii	87.34 (7)	C6B—O6B—K1^iv	115.7 (2)
O3B^ii—K3—C2B^ii	43.53 (7)	C6B—O6B—K3^iv	107.9 (2)
O4B^ii—K3—C2B^ii	19.60 (7)	K1^iv—O6B—K3^iv	85.30 (7)
O6—K3—C2B^ii	108.83 (7)	C7B—O7B—K1	97.60 (19)
O3^v—K3—C2B^ii	99.07 (7)	C7B—O7B—K2	115.0 (2)
N3—K3—C2B^ii	164.39 (7)	K1—O7B—K2	79.58 (6)
O10—K3—C2B^ii	118.22 (7)	C7B—O7B—K3^iv	106.4 (2)
O6B^i—K3—C2B^ii	78.38 (7)	K1—O7B—K3^iv	155.85 (9)
O7B^i—K3—C2B^ii	64.41 (7)	K2—O7B—K3^iv	88.02 (6)
O7^i—K3—C6	138.54 (7)	C2B—N1B—N2B	117.3 (3)
O3B^ii—K3—C6	83.02 (7)	C2B—N1B—Ni1B	115.9 (2)
O4B^ii—K3—C6	133.08 (7)	N2B—N1B—Ni1B	126.6 (2)
O6—K3—C6	19.12 (6)	N1B—N2B—C4B	110.4 (2)
O3^v—K3—C6	63.31 (7)	N1B—N2B—C3B	109.6 (2)
N3—K3—C6	41.19 (7)	C4B—N2B—C3B	109.0 (2)
O10—K3—C6	110.86 (7)	N1B—N2B—K2^iii	106.33 (17)
O6B^i—K3—C6	98.09 (7)	C4B—N2B—K2^iii	106.21 (18)
O7B^i—K3—C6	148.73 (7)	C3B—N2B—K2^iii	115.23 (18)
C2B^ii—K3—C6	124.54 (7)	N4B—N3B—C5B	110.0 (2)
O7^i—K3—C1B^ii	112.89 (7)	N4B—N3B—C3B	109.1 (2)
O3B^ii—K3—C1B^ii	18.63 (7)	C5B—N3B—C3B	109.6 (2)
O4B^ii—K3—C1B^ii	43.75 (7)	N4B—N3B—K1^iv	103.54 (16)
O6—K3—C1B^ii	84.28 (7)	C5B—N3B—K1^iv	109.54 (18)
O3^v—K3—C1B^ii	99.41 (7)	C3B—N3B—K1^iv	114.86 (18)
N3—K3—C1B^ii	138.92 (7)	C6B—N4B—N3B	116.8 (3)
O10—K3—C1B^ii	128.16 (7)	C6B—N4B—Ni1B	116.5 (2)
O6B^i—K3—C1B^ii	67.97 (7)	N3B—N4B—Ni1B	126.6 (2)
O7B^i—K3—C1B^ii	77.36 (7)	O3B—C1B—O2B	125.3 (3)
C2B^ii—K3—C1B^ii	25.56 (7)	O3B—C1B—C2B	119.7 (3)
C6—K3—C1B^ii	101.59 (7)	O2B—C1B—C2B	115.0 (3)
O7^i—K3—H10O	64.6	O3B—C1B—K3^ii	46.60 (16)
O3B^ii—K3—H10O	122.7	O2B—C1B—K3^ii	160.3 (2)
O4B^ii—K3—H10O	102.2	C2B—C1B—K3^ii	75.88 (17)
O6—K3—H10O	124.2	O4B—C2B—N1B	128.7 (3)
O3^v—K3—H10O	144.2	O4B—C2B—C1B	121.8 (3)
N3—K3—H10O	86.8	N1B—C2B—C1B	109.5 (3)
O10—K3—H10O	16.5	O4B—C2B—K2^iii	46.89 (15)
O6B^i—K3—H10O	58.1	N1B—C2B—K2^iii	87.87 (18)
O7B^i—K3—H10O	37.8	C1B—C2B—K2^iii	150.1 (2)
C2B^ii—K3—H10O	102.2	O4B—C2B—K3^ii	49.41 (15)
C6—K3—H10O	122.8	N1B—C2B—K3^ii	154.7 (2)
C1B^ii—K3—H10O	112.1	C1B—C2B—K3^ii	78.56 (17)
O7—K4—O4^v	76.22 (7)	K2^iii—C2B—K3^ii	76.10 (7)
O7—K4—O3^vi	93.28 (7)	N2B—C3B—N3B	113.8 (3)
O4^v—K4—O3^vi	157.43 (7)	N2B—C3B—H3B1	108.8
O7—K4—O5^vii	174.39 (7)	N3B—C3B—H3B1	108.8
O4^v—K4—O5^vii	107.36 (7)	N2B—C3B—H3B2	108.8
O3^vi—K4—O5^vii	81.84 (7)	N3B—C3B—H3B2	108.8
O7—K4—N2^v	107.43 (7)	H3B1—C3B—H3B2	107.7
O4^v—K4—N2^v	58.50 (7)	O5B—C4B—N2B	112.4 (3)
O3^vi—K4—N2^v	143.96 (7)	O5B—C4B—H4B1	109.1
O5^vii—K4—N2^v	78.18 (7)	N2B—C4B—H4B1	109.1
O7—K4—O2^vi	108.20 (7)	O5B—C4B—H4B2	109.1
O4^v—K4—O2^vi	156.33 (7)	N2B—C4B—H4B2	109.1
O3^vi—K4—O2^vi	45.97 (6)	H4B1—C4B—H4B2	107.9
O5^vii—K4—O2^vi	70.34 (6)	O5B—C5B—N3B	113.5 (2)
N2^v—K4—O2^vi	98.69 (7)	O5B—C5B—H5B1	108.9
O7—K4—O8^vii	80.97 (7)	N3B—C5B—H5B1	108.9
O4^v—K4—O8^vii	75.67 (7)	O5B—C5B—H5B2	108.9
O3^vi—K4—O8^vii	83.04 (7)	N3B—C5B—H5B2	108.9
O5^vii—K4—O8^vii	95.62 (7)	H5B1—C5B—H5B2	107.7
N2^v—K4—O8^vii	128.35 (8)	O6B—C6B—N4B	129.5 (3)
O2^vi—K4—O8^vii	127.72 (7)	O6B—C6B—C7B	121.0 (3)
O7—K4—C1^vi	107.76 (8)	N4B—C6B—C7B	109.5 (3)
O4^v—K4—C1^vi	175.75 (8)	O6B—C6B—K1^iv	44.70 (15)
O3^vi—K4—C1^vi	23.33 (7)	N4B—C6B—K1^iv	90.89 (19)
O5^vii—K4—C1^vi	68.56 (7)	C7B—C6B—K1^iv	149.0 (2)
N2^v—K4—C1^vi	120.66 (8)	O7B—C7B—O1B	124.2 (3)
O2^vi—K4—C1^vi	24.50 (7)	O7B—C7B—C6B	120.1 (3)
O8^vii—K4—C1^vi	103.22 (8)	O1B—C7B—C6B	115.7 (3)
O7—K4—O1	44.19 (6)	O7B—C7B—K1	59.38 (17)
O4^v—K4—O1	79.06 (6)	O1B—C7B—K1	72.16 (17)
O3^vi—K4—O1	107.45 (7)	C6B—C7B—K1	150.1 (2)
O5^vii—K4—O1	140.07 (6)
N4—Ni1—O1—C7	−5.2 (2)	K3—C6—C7—O1	121.4 (3)
O2—Ni1—O1—C7	172.8 (2)	O6—C6—C7—K4	80.9 (5)
N4—Ni1—O1—K4	106.9 (2)	N4—C6—C7—K4	−98.5 (4)
O2—Ni1—O1—K4	−75.08 (19)	K2—C6—C7—K4	65.4 (3)
N1—Ni1—O2—C1	−6.6 (2)	K3—C6—C7—K4	18.5 (7)
O1—Ni1—O2—C1	172.3 (2)	O6—C6—C7—K2	15.5 (3)
N1—Ni1—O2—K4^vi	111.6 (2)	N4—C6—C7—K2	−163.9 (2)
O1—Ni1—O2—K4^vi	−69.5 (2)	K3—C6—C7—K2	−46.9 (3)
N4—Ni1—N1—C2	−179.1 (2)	N4B—Ni1B—O1B—C7B	4.4 (2)
O2—Ni1—N1—C2	2.9 (2)	O2B—Ni1B—O1B—C7B	−175.1 (2)
N4—Ni1—N1—N2	0.5 (2)	N4B—Ni1B—O1B—K1	−117.2 (2)
O2—Ni1—N1—N2	−177.6 (2)	O2B—Ni1B—O1B—K1	63.2 (2)
C2—N1—N2—C4	−90.7 (3)	N1B—Ni1B—O2B—C1B	−1.5 (2)
Ni1—N1—N2—C4	89.7 (3)	O1B—Ni1B—O2B—C1B	178.5 (2)
C2—N1—N2—C3	148.5 (3)	N4B—Ni1B—N1B—C2B	177.3 (2)
Ni1—N1—N2—C3	−31.1 (3)	O2B—Ni1B—N1B—C2B	−3.2 (2)
C2—N1—N2—K4^v	34.8 (3)	N4B—Ni1B—N1B—N2B	2.3 (3)
Ni1—N1—N2—K4^v	−144.78 (16)	O2B—Ni1B—N1B—N2B	−178.2 (2)
C5—N3—N4—C6	83.1 (3)	C2B—N1B—N2B—C4B	−86.4 (3)
C3—N3—N4—C6	−156.0 (3)	Ni1B—N1B—N2B—C4B	88.5 (3)
K3—N3—N4—C6	−33.3 (3)	C2B—N1B—N2B—C3B	153.5 (3)
C5—N3—N4—Ni1	−88.9 (3)	Ni1B—N1B—N2B—C3B	−31.5 (3)
C3—N3—N4—Ni1	32.0 (3)	C2B—N1B—N2B—K2^iii	28.4 (3)
K3—N3—N4—Ni1	154.80 (16)	Ni1B—N1B—N2B—K2^iii	−156.67 (16)
N1—Ni1—N4—C6	−172.8 (2)	C5B—N3B—N4B—C6B	89.9 (3)
O1—Ni1—N4—C6	8.2 (2)	C3B—N3B—N4B—C6B	−149.9 (3)
N1—Ni1—N4—N3	−1.0 (2)	K1^iv—N3B—N4B—C6B	−27.1 (3)
O1—Ni1—N4—N3	−179.9 (2)	C5B—N3B—N4B—Ni1B	−85.9 (3)
K4^vi—O3—C1—O2	−36.9 (3)	C3B—N3B—N4B—Ni1B	34.3 (3)
K3^v—O3—C1—O2	51.7 (4)	K1^iv—N3B—N4B—Ni1B	157.07 (16)
K4^vi—O3—C1—C2	141.0 (2)	N1B—Ni1B—N4B—C6B	−179.7 (2)
K3^v—O3—C1—C2	−130.4 (2)	O1B—Ni1B—N4B—C6B	0.3 (2)
K3^v—O3—C1—K4^vi	88.59 (18)	N1B—Ni1B—N4B—N3B	−3.9 (3)
Ni1—O2—C1—O3	−173.4 (2)	O1B—Ni1B—N4B—N3B	176.1 (2)
K4^vi—O2—C1—O3	34.2 (3)	K2^ii—O3B—C1B—O2B	−57.3 (4)
Ni1—O2—C1—C2	8.5 (3)	K3^ii—O3B—C1B—O2B	156.7 (2)
K4^vi—O2—C1—C2	−143.9 (2)	K1^ii—O3B—C1B—O2B	52.5 (4)
Ni1—O2—C1—K4^vi	152.39 (15)	K2^ii—O3B—C1B—C2B	124.0 (3)
K4^v—O4—C2—N1	−41.1 (4)	K3^ii—O3B—C1B—C2B	−22.0 (3)
K4^v—O4—C2—C1	139.8 (2)	K1^ii—O3B—C1B—C2B	−126.2 (2)
N2—N1—C2—O4	2.0 (5)	K2^ii—O3B—C1B—K3^ii	146.0 (3)
Ni1—N1—C2—O4	−178.4 (3)	K1^ii—O3B—C1B—K3^ii	−104.2 (2)
N2—N1—C2—C1	−178.8 (2)	Ni1B—O2B—C1B—O3B	−173.6 (3)
Ni1—N1—C2—C1	0.8 (3)	Ni1B—O2B—C1B—C2B	5.2 (3)
N2—N1—C2—K4^v	−28.5 (2)	Ni1B—O2B—C1B—K3^ii	−115.0 (6)
Ni1—N1—C2—K4^v	151.09 (15)	K2^iii—O4B—C2B—N1B	−35.3 (4)
O3—C1—C2—O4	−5.2 (5)	K3^ii—O4B—C2B—N1B	−147.0 (3)
O2—C1—C2—O4	173.0 (3)	K2^iii—O4B—C2B—C1B	144.7 (2)
K4^vi—C1—C2—O4	79.9 (4)	K3^ii—O4B—C2B—C1B	33.1 (3)
O3—C1—C2—N1	175.5 (3)	K3^ii—O4B—C2B—K2^iii	−111.64 (18)
O2—C1—C2—N1	−6.3 (4)	K2^iii—O4B—C2B—K3^ii	111.64 (18)
K4^vi—C1—C2—N1	−99.3 (4)	N2B—N1B—C2B—O4B	1.8 (5)
O3—C1—C2—K4^v	60.0 (5)	Ni1B—N1B—C2B—O4B	−173.7 (3)
O2—C1—C2—K4^v	−121.8 (3)	N2B—N1B—C2B—C1B	−178.3 (2)
K4^vi—C1—C2—K4^v	145.1 (2)	Ni1B—N1B—C2B—C1B	6.2 (3)
N4—N3—C3—N2	−69.2 (3)	N2B—N1B—C2B—K2^iii	−23.2 (2)
C5—N3—C3—N2	52.2 (3)	Ni1B—N1B—C2B—K2^iii	161.31 (15)
K3—N3—C3—N2	171.75 (18)	N2B—N1B—C2B—K3^ii	−73.4 (6)
N1—N2—C3—N3	69.0 (3)	Ni1B—N1B—C2B—K3^ii	111.1 (5)
C4—N2—C3—N3	−52.6 (3)	O3B—C1B—C2B—O4B	−8.7 (4)
K4^v—N2—C3—N3	−178.98 (19)	O2B—C1B—C2B—O4B	172.4 (3)
C5—O5—C4—N2	−57.2 (3)	K3^ii—C1B—C2B—O4B	−25.0 (3)
K4^viii—O5—C4—N2	162.24 (18)	O3B—C1B—C2B—N1B	171.3 (3)
N1—N2—C4—O5	−66.0 (3)	O2B—C1B—C2B—N1B	−7.5 (4)
C3—N2—C4—O5	54.9 (3)	K3^ii—C1B—C2B—N1B	155.0 (2)
K4^v—N2—C4—O5	175.62 (17)	O3B—C1B—C2B—K2^iii	48.9 (5)
C4—O5—C5—N3	56.9 (3)	O2B—C1B—C2B—K2^iii	−129.9 (3)
K4^viii—O5—C5—N3	−151.9 (2)	K3^ii—C1B—C2B—K2^iii	32.6 (4)
C4—O5—C5—K4^viii	−151.2 (2)	O3B—C1B—C2B—K3^ii	16.3 (3)
N4—N3—C5—O5	66.4 (3)	O2B—C1B—C2B—K3^ii	−162.6 (3)
C3—N3—C5—O5	−54.2 (3)	N1B—N2B—C3B—N3B	68.4 (3)
K3—N3—C5—O5	−177.35 (19)	C4B—N2B—C3B—N3B	−52.5 (3)
N4—N3—C5—K4^viii	18.2 (5)	K2^iii—N2B—C3B—N3B	−171.76 (18)
C3—N3—C5—K4^viii	−102.4 (4)	N4B—N3B—C3B—N2B	−69.9 (3)
K3—N3—C5—K4^viii	134.4 (3)	C5B—N3B—C3B—N2B	50.6 (3)
K2—O6—C6—N4	158.3 (3)	K1^iv—N3B—C3B—N2B	174.42 (18)
K1—O6—C6—N4	−88.6 (5)	C5B—O5B—C4B—N2B	−59.4 (3)
K3—O6—C6—N4	38.5 (4)	N1B—N2B—C4B—O5B	−63.8 (3)
K2—O6—C6—C7	−21.0 (3)	C3B—N2B—C4B—O5B	56.6 (3)
K1—O6—C6—C7	92.1 (4)	K2^iii—N2B—C4B—O5B	−178.71 (19)
K3—O6—C6—C7	−140.8 (2)	C4B—O5B—C5B—N3B	57.7 (3)
K1—O6—C6—K2	113.1 (4)	N4B—N3B—C5B—O5B	67.1 (3)
K3—O6—C6—K2	−119.79 (19)	C3B—N3B—C5B—O5B	−52.9 (3)
K2—O6—C6—K3	119.79 (19)	K1^iv—N3B—C5B—O5B	−179.72 (19)
K1—O6—C6—K3	−127.1 (4)	K1^iv—O6B—C6B—N4B	36.6 (4)
N3—N4—C6—O6	−0.9 (5)	K3^iv—O6B—C6B—N4B	130.0 (3)
Ni1—N4—C6—O6	171.9 (2)	K1^iv—O6B—C6B—C7B	−144.6 (2)
N3—N4—C6—C7	178.5 (2)	K3^iv—O6B—C6B—C7B	−51.1 (3)
Ni1—N4—C6—C7	−8.7 (3)	K3^iv—O6B—C6B—K1^iv	93.42 (17)
N3—N4—C6—K2	65.3 (8)	N3B—N4B—C6B—O6B	−1.3 (5)
Ni1—N4—C6—K2	−121.9 (6)	Ni1B—N4B—C6B—O6B	174.9 (3)
N3—N4—C6—K3	26.8 (2)	N3B—N4B—C6B—C7B	179.7 (2)
Ni1—N4—C6—K3	−160.42 (15)	Ni1B—N4B—C6B—C7B	−4.0 (3)
K2—O7—C7—O1	−164.9 (2)	N3B—N4B—C6B—K1^iv	23.5 (2)
K4—O7—C7—O1	−33.2 (3)	Ni1B—N4B—C6B—K1^iv	−160.30 (15)
K3^iv—O7—C7—O1	66.7 (4)	K1—O7B—C7B—O1B	33.6 (3)
K2—O7—C7—C6	11.3 (3)	K2—O7B—C7B—O1B	−48.4 (4)
K4—O7—C7—C6	142.9 (2)	K3^iv—O7B—C7B—O1B	−144.0 (3)
K3^iv—O7—C7—C6	−117.1 (2)	K1—O7B—C7B—C6B	−145.2 (2)
K2—O7—C7—K4	−131.67 (18)	K2—O7B—C7B—C6B	132.8 (2)
K3^iv—O7—C7—K4	99.98 (18)	K3^iv—O7B—C7B—C6B	37.2 (3)
K4—O7—C7—K2	131.67 (18)	K2—O7B—C7B—K1	−82.00 (13)
K3^iv—O7—C7—K2	−128.3 (2)	K3^iv—O7B—C7B—K1	−177.60 (16)
Ni1—O1—C7—O7	178.1 (2)	Ni1B—O1B—C7B—O7B	173.5 (3)
K4—O1—C7—O7	28.2 (3)	K1—O1B—C7B—O7B	−30.0 (3)
Ni1—O1—C7—C6	1.8 (3)	Ni1B—O1B—C7B—C6B	−7.7 (3)
K4—O1—C7—C6	−148.1 (2)	K1—O1B—C7B—C6B	148.9 (2)
Ni1—O1—C7—K4	149.87 (15)	Ni1B—O1B—C7B—K1	−156.51 (16)
Ni1—O1—C7—K2	133.7 (7)	O6B—C6B—C7B—O7B	7.6 (5)
K4—O1—C7—K2	−16.1 (8)	N4B—C6B—C7B—O7B	−173.3 (3)
O6—C6—C7—O7	7.3 (4)	K1^iv—C6B—C7B—O7B	−44.8 (5)
N4—C6—C7—O7	−172.2 (3)	O6B—C6B—C7B—O1B	−171.3 (3)
K2—C6—C7—O7	−8.2 (2)	N4B—C6B—C7B—O1B	7.8 (4)
K3—C6—C7—O7	−55.2 (5)	K1^iv—C6B—C7B—O1B	136.3 (3)
O6—C6—C7—O1	−176.2 (3)	O6B—C6B—C7B—K1	−72.3 (5)
N4—C6—C7—O1	4.4 (4)	N4B—C6B—C7B—K1	106.7 (4)
K2—C6—C7—O1	168.3 (2)	K1^iv—C6B—C7B—K1	−124.7 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8O···O9^viii	0.85	2.02	2.869 (4)	173
O8—H8P···O4B^ix	0.85	2.01	2.858 (3)	166
O9—H9P···O4^v	0.86	1.91	2.722 (3)	157
O9—H9O···O6B^vii	0.86	2.07	2.864 (3)	153
O10—H10P···O4^x	0.88	2.02	2.887 (3)	168
O10—H10O···O7B^i	0.87	2.04	2.882 (3)	164

Symmetry codes: (i) x, y+1, z; (v) −x+1, −y+1, −z; (vii) x, −y+1/2, z−1/2; (viii) x, −y+1/2, z+1/2; (ix) −x, y+1/2, −z+1/2; (x) −x+1, y+1/2, −z+1/2.