Conformational poly­morphism in a cobalt(II) di­thio­carbamate com­plex

Two conformational poly­morphs of (N,N-di­butyl­dithio­carbamato-κ²S,S′)[tris­(3,5-di­phenyl­pyrazol-1-yl-κN²)hydro­borato]cobalt(II), [Co(C₄₅H₃₄BN₆)(C₉H₁₈NS₂)] or [Tp^Ph2Co(S₂CNBu₂)], 1, are accessible by recrystallization from di­chloro­methane–methanol to give ortho­rhom­bic poly­morph 1a, while slow evaporation from aceto­nitrile produces triclinic poly­morph 1b. The two poly­morphs have been characterized by IR spectroscopy and single-crystal X-ray crystallography at 150 K. Polymorphs 1a and 1b crystallize in the ortho­rhom­bic space group Pbca and the triclinic space group P, respectively. The poly­morphs have a trans (1a) and cis (1b) orientation of the butyl groups with respect to the S₂CN plane of the di­thio­carbamate ligand, which results in an inter­mediate five-coordinate geometry for 1a and a square-pyramidal geometry for 1b. Hirshfeld surface analysis reveals minor differences between the two poly­morphs, with 1a exhibiting stronger C—H...S inter­actions and 1b favouring C—H...π inter­actions.

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2018) for (1a); CrysAlis PRO (Rigaku OD, 2020) for (1b). Cell refinement: CrysAlis PRO (Rigaku OD, 2018) for (1a); CrysAlis PRO (Rigaku OD, 2020) for (1b). Data reduction: CrysAlis PRO (Rigaku OD, 2018) for (1a); CrysAlis PRO (Rigaku OD, 2020) for (1b). For both structures, program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

(N,N-Dibutyldithiocarbamato-κ²S,S')[tris(3,5-diphenylpyrazol-1-yl-κN²)hydroborato]cobalt(II) (1a)

Crystal data

[Co(C45H34BN6)(C9H18NS2)]	Dx = 1.304 Mg m^−3
Mr = 932.88	Cu Kα radiation, λ = 1.54184 Å
Orthorhombic, Pbca	Cell parameters from 24286 reflections
a = 26.26089 (17) Å	θ = 3.0–69.1°
b = 12.39989 (8) Å	µ = 4.00 mm^−1
c = 29.17764 (19) Å	T = 150 K
V = 9501.18 (11) Å^3	Block, red
Z = 8	0.27 × 0.19 × 0.14 mm
F(000) = 3912

Data collection

Rigaku SuperNova (Single source at offset/far, HyPix3000) diffractometer	8785 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	7986 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.039
ω scans	θmax = 69.3°, θmin = 3.0°
Absorption correction: analytical (CrysAlis PRO; Rigaku OD, 2018)	h = −31→31
Tmin = 0.964, Tmax = 0.977	k = −10→15
41879 measured reflections	l = −35→35

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.036	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.092	w = 1/[σ^2(Fo^2) + (0.0437P)^2 + 5.2719P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
8785 reflections	Δρmax = 0.29 e Å^−3
662 parameters	Δρmin = −0.44 e Å^−3
69 restraints

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)
Co1	0.64309 (2)	0.76052 (2)	0.39413 (2)	0.02174 (8)
S1	0.68195 (2)	0.73821 (4)	0.31858 (2)	0.02905 (11)
S2	0.63564 (2)	0.92976 (4)	0.35827 (2)	0.03668 (13)
N1	0.60184 (5)	0.61779 (11)	0.40274 (5)	0.0212 (3)
N2	0.60858 (5)	0.56806 (11)	0.44419 (5)	0.0207 (3)
N3	0.70286 (5)	0.71869 (11)	0.43702 (5)	0.0228 (3)
N4	0.69193 (5)	0.64899 (11)	0.47210 (5)	0.0214 (3)
N5	0.60036 (5)	0.80324 (11)	0.45545 (5)	0.0217 (3)
N6	0.60826 (5)	0.73572 (11)	0.49199 (5)	0.0211 (3)
N7	0.68947 (8)	0.93428 (14)	0.28050 (6)	0.0461 (5)
C1	0.56820 (6)	0.55842 (13)	0.37924 (6)	0.0221 (3)
C2	0.55324 (6)	0.46921 (14)	0.40526 (6)	0.0238 (3)
H2	0.529870	0.414388	0.396618	0.029*
C3	0.57954 (6)	0.47733 (13)	0.44619 (6)	0.0217 (3)
C4	0.55160 (6)	0.58729 (14)	0.33256 (6)	0.0251 (4)
C5	0.55046 (7)	0.69411 (16)	0.31781 (6)	0.0317 (4)
H5	0.559919	0.750185	0.338303	0.038*
C6	0.53565 (9)	0.71921 (18)	0.27355 (7)	0.0436 (5)
H6	0.535526	0.792225	0.263692	0.052*
C7	0.52109 (10)	0.6387 (2)	0.24371 (7)	0.0498 (6)
H7	0.510981	0.656210	0.213341	0.060*
C8	0.52124 (9)	0.5324 (2)	0.25810 (7)	0.0470 (5)
H8	0.510936	0.476875	0.237658	0.056*
C9	0.53637 (8)	0.50672 (16)	0.30215 (6)	0.0348 (4)
H9	0.536382	0.433550	0.311804	0.042*
C10	0.57929 (6)	0.40335 (13)	0.48585 (6)	0.0227 (3)
C11	0.53308 (7)	0.37342 (14)	0.50580 (6)	0.0277 (4)
H11	0.502124	0.402016	0.494138	0.033*
C12	0.53194 (8)	0.30251 (16)	0.54240 (7)	0.0347 (4)
H12	0.500327	0.283315	0.555974	0.042*
C13	0.57688 (9)	0.25950 (16)	0.55926 (7)	0.0374 (5)
H13	0.576127	0.210883	0.584411	0.045*
C14	0.62298 (8)	0.28757 (15)	0.53934 (7)	0.0345 (4)
H14	0.653768	0.257646	0.550765	0.041*
C15	0.62433 (7)	0.35899 (14)	0.50287 (6)	0.0283 (4)
H15	0.656029	0.377859	0.489380	0.034*
C16	0.75401 (7)	0.71947 (14)	0.43240 (6)	0.0250 (4)
C17	0.77562 (7)	0.64829 (15)	0.46373 (6)	0.0281 (4)
H17	0.810789	0.632431	0.467267	0.034*
C18	0.73575 (6)	0.60522 (14)	0.48870 (6)	0.0243 (4)
C19	0.78030 (7)	0.79204 (15)	0.40033 (6)	0.0276 (4)
C20	0.76383 (8)	0.89789 (16)	0.39419 (6)	0.0328 (4)
H20	0.735009	0.923312	0.410629	0.039*
C21	0.78913 (9)	0.96655 (18)	0.36430 (7)	0.0412 (5)
H21	0.777488	1.038422	0.360113	0.049*
C22	0.83140 (8)	0.92983 (19)	0.34060 (7)	0.0430 (5)
H22	0.848544	0.976222	0.319785	0.052*
C23	0.84864 (8)	0.8257 (2)	0.34722 (7)	0.0427 (5)
H23	0.878034	0.801401	0.331313	0.051*
C24	0.82344 (7)	0.75633 (17)	0.37688 (7)	0.0344 (4)
H24	0.835511	0.684825	0.381194	0.041*
C25	0.73854 (6)	0.52674 (14)	0.52653 (6)	0.0262 (4)
C26	0.76977 (7)	0.43597 (15)	0.52125 (7)	0.0326 (4)
H26	0.788709	0.426825	0.493780	0.039*
C27	0.77330 (8)	0.35958 (17)	0.55562 (8)	0.0421 (5)
H27	0.794513	0.298239	0.551586	0.050*
C28	0.74606 (9)	0.37212 (18)	0.59589 (8)	0.0454 (5)
H28	0.748163	0.319093	0.619312	0.055*
C29	0.71569 (8)	0.46244 (19)	0.60184 (7)	0.0409 (5)
H29	0.697115	0.471405	0.629516	0.049*
C30	0.71222 (7)	0.53979 (16)	0.56768 (6)	0.0310 (4)
H30	0.691804	0.602082	0.572334	0.037*
C31	0.57721 (6)	0.89154 (13)	0.47201 (6)	0.0215 (3)
C32	0.57145 (7)	0.88336 (14)	0.51939 (6)	0.0257 (4)
H32	0.557031	0.935384	0.539458	0.031*
C33	0.59118 (6)	0.78338 (14)	0.53106 (6)	0.0230 (3)
C34	0.55808 (6)	0.97752 (14)	0.44154 (5)	0.0218 (3)
C35	0.57101 (7)	1.08472 (14)	0.44947 (6)	0.0266 (4)
H35	0.592253	1.102731	0.474692	0.032*
C36	0.55308 (8)	1.16545 (15)	0.42080 (6)	0.0322 (4)
H36	0.562917	1.238183	0.425923	0.039*
C37	0.52090 (8)	1.14043 (15)	0.38472 (6)	0.0315 (4)
H37	0.508506	1.195932	0.365241	0.038*
C38	0.50683 (7)	1.03413 (15)	0.37710 (6)	0.0305 (4)
H38	0.484293	1.016832	0.352711	0.037*
C39	0.52567 (7)	0.95320 (14)	0.40510 (6)	0.0257 (4)
H39	0.516421	0.880345	0.399421	0.031*
C40	0.59361 (7)	0.73552 (15)	0.57748 (6)	0.0275 (4)
C41	0.57756 (7)	0.63078 (17)	0.58711 (7)	0.0352 (4)
H41	0.566254	0.584974	0.563077	0.042*
C42	0.57819 (8)	0.5937 (2)	0.63208 (8)	0.0494 (6)
H42	0.567349	0.522282	0.638657	0.059*
C43	0.59444 (9)	0.6599 (2)	0.66732 (7)	0.0563 (7)
H43	0.594537	0.633958	0.697966	0.068*
C44	0.61042 (10)	0.7629 (2)	0.65801 (8)	0.0525 (6)
H44	0.621709	0.808272	0.682200	0.063*
C45	0.61009 (8)	0.80087 (19)	0.61333 (6)	0.0367 (5)
H45	0.621232	0.872270	0.607102	0.044*
C46	0.67157 (7)	0.87436 (15)	0.31451 (6)	0.0310 (4)
B1	0.63569 (7)	0.62678 (15)	0.48418 (6)	0.0210 (4)
H1	0.6333 (7)	0.5768 (15)	0.5136 (6)	0.020 (5)*
C47	0.67345 (16)	1.0496 (2)	0.27578 (10)	0.0410 (8)	0.768 (6)
H47A	0.704108	1.094620	0.270832	0.049*	0.768 (6)
H47B	0.657408	1.073233	0.304795	0.049*	0.768 (6)
C48	0.63671 (15)	1.0687 (3)	0.23702 (13)	0.0488 (10)	0.768 (6)
H48B	0.607039	1.020287	0.240817	0.059*	0.768 (6)
H48A	0.653548	1.049913	0.207734	0.059*	0.768 (6)
C49	0.61771 (16)	1.1867 (3)	0.23447 (13)	0.0575 (10)	0.768 (6)
H49B	0.592739	1.199988	0.259255	0.069*	0.768 (6)
H49A	0.646751	1.236556	0.238898	0.069*	0.768 (6)
C50	0.59327 (18)	1.2079 (4)	0.18882 (14)	0.0664 (11)	0.768 (6)
H50A	0.617884	1.193636	0.164322	0.100*	0.768 (6)
H50B	0.582313	1.283413	0.187293	0.100*	0.768 (6)
H50C	0.563665	1.160655	0.185070	0.100*	0.768 (6)
C51	0.7141 (3)	0.8829 (8)	0.2397 (3)	0.0491 (13)	0.710 (13)
H51B	0.689361	0.882985	0.214109	0.059*	0.710 (13)
H51A	0.721696	0.806779	0.247243	0.059*	0.710 (13)
C52	0.7623 (2)	0.9357 (6)	0.2235 (2)	0.0561 (14)	0.710 (13)
H52A	0.787489	0.936159	0.248780	0.067*	0.710 (13)
H52B	0.755114	1.011529	0.215057	0.067*	0.710 (13)
C53	0.7851 (2)	0.8766 (5)	0.18192 (16)	0.0586 (13)	0.710 (13)
H53A	0.795535	0.802980	0.191090	0.070*	0.710 (13)
H53B	0.758995	0.870144	0.157624	0.070*	0.710 (13)
C54	0.8315 (2)	0.9377 (6)	0.1631 (3)	0.094 (2)	0.710 (13)
H54A	0.857127	0.945153	0.187269	0.141*	0.710 (13)
H54B	0.820867	1.009435	0.152672	0.141*	0.710 (13)
H54C	0.846015	0.897604	0.137269	0.141*	0.710 (13)
C47A	0.7024 (6)	1.0537 (8)	0.2880 (6)	0.063 (3)	0.232 (6)
H47C	0.689971	1.077394	0.318438	0.076*	0.232 (6)
H47D	0.739703	1.064306	0.286921	0.076*	0.232 (6)
C48A	0.6777 (5)	1.1172 (11)	0.2518 (5)	0.079 (4)	0.232 (6)
H48C	0.693473	1.098475	0.221988	0.095*	0.232 (6)
H48D	0.684292	1.194692	0.257499	0.095*	0.232 (6)
C49A	0.6225 (6)	1.1002 (13)	0.2485 (8)	0.096 (5)	0.232 (6)
H49C	0.605015	1.131104	0.275582	0.116*	0.232 (6)
H49D	0.614571	1.022254	0.246850	0.116*	0.232 (6)
C50A	0.6044 (7)	1.1600 (14)	0.2027 (7)	0.098 (5)	0.232 (6)
H50D	0.630884	1.152992	0.179228	0.147*	0.232 (6)
H50E	0.598587	1.236580	0.209252	0.147*	0.232 (6)
H50F	0.572794	1.127214	0.191669	0.147*	0.232 (6)
C51A	0.7263 (7)	0.891 (2)	0.2469 (7)	0.0491 (13)	0.290 (13)
H51D	0.707793	0.863753	0.219745	0.059*	0.290 (13)
H51C	0.745272	0.830439	0.260699	0.059*	0.290 (13)
C52A	0.7645 (6)	0.9800 (14)	0.2316 (6)	0.065 (4)	0.290 (13)
H52D	0.746873	1.037433	0.214171	0.078*	0.290 (13)
H52C	0.781551	1.012719	0.258480	0.078*	0.290 (13)
C53A	0.8016 (6)	0.9229 (17)	0.2023 (8)	0.104 (6)	0.290 (13)
H53C	0.785357	0.899662	0.173335	0.124*	0.290 (13)
H53D	0.814939	0.858304	0.218272	0.124*	0.290 (13)
C54A	0.8439 (7)	1.001 (2)	0.1927 (11)	0.154 (10)	0.290 (13)
H54D	0.855077	1.034246	0.221511	0.230*	0.290 (13)
H54E	0.831765	1.057123	0.171776	0.230*	0.290 (13)
H54F	0.872584	0.962679	0.178674	0.230*	0.290 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02604 (15)	0.01711 (14)	0.02207 (15)	−0.00044 (11)	0.00287 (11)	0.00376 (11)
S1	0.0360 (2)	0.0235 (2)	0.0276 (2)	0.00221 (18)	0.00739 (18)	0.00304 (17)
S2	0.0551 (3)	0.0215 (2)	0.0334 (2)	0.0071 (2)	0.0166 (2)	0.00763 (18)
N1	0.0248 (7)	0.0187 (7)	0.0201 (6)	0.0008 (6)	0.0017 (5)	0.0027 (6)
N2	0.0240 (7)	0.0168 (7)	0.0211 (7)	−0.0012 (5)	0.0017 (5)	0.0044 (5)
N3	0.0253 (7)	0.0173 (7)	0.0259 (7)	−0.0024 (6)	0.0029 (6)	0.0019 (6)
N4	0.0238 (7)	0.0172 (7)	0.0233 (7)	0.0002 (6)	−0.0003 (6)	0.0017 (6)
N5	0.0262 (7)	0.0177 (7)	0.0211 (7)	0.0020 (6)	0.0008 (6)	0.0029 (6)
N6	0.0242 (7)	0.0183 (7)	0.0209 (7)	0.0015 (6)	0.0016 (6)	0.0043 (5)
N7	0.0713 (13)	0.0308 (9)	0.0361 (9)	−0.0040 (9)	0.0190 (9)	0.0080 (8)
C1	0.0237 (8)	0.0197 (8)	0.0228 (8)	0.0015 (7)	0.0023 (7)	−0.0013 (7)
C2	0.0258 (8)	0.0203 (8)	0.0255 (8)	−0.0023 (7)	0.0009 (7)	−0.0003 (7)
C3	0.0224 (8)	0.0167 (8)	0.0261 (8)	0.0006 (6)	0.0039 (6)	−0.0005 (7)
C4	0.0256 (8)	0.0272 (9)	0.0226 (8)	−0.0014 (7)	0.0017 (7)	0.0021 (7)
C5	0.0374 (10)	0.0288 (10)	0.0288 (9)	−0.0005 (8)	−0.0026 (8)	0.0028 (8)
C6	0.0577 (14)	0.0387 (12)	0.0342 (11)	−0.0012 (10)	−0.0046 (10)	0.0126 (9)
C7	0.0652 (15)	0.0593 (15)	0.0249 (10)	−0.0067 (12)	−0.0088 (10)	0.0093 (10)
C8	0.0635 (14)	0.0499 (13)	0.0275 (10)	−0.0124 (12)	−0.0052 (10)	−0.0044 (10)
C9	0.0432 (11)	0.0311 (10)	0.0301 (9)	−0.0070 (9)	0.0000 (8)	−0.0014 (8)
C10	0.0289 (9)	0.0142 (7)	0.0250 (8)	−0.0022 (7)	0.0006 (7)	−0.0003 (7)
C11	0.0297 (9)	0.0213 (8)	0.0322 (9)	−0.0011 (7)	0.0034 (7)	0.0011 (7)
C12	0.0405 (11)	0.0288 (10)	0.0347 (10)	−0.0066 (9)	0.0074 (8)	0.0054 (8)
C13	0.0541 (13)	0.0279 (10)	0.0302 (10)	−0.0079 (9)	−0.0032 (9)	0.0101 (8)
C14	0.0411 (11)	0.0235 (9)	0.0390 (10)	−0.0008 (8)	−0.0107 (9)	0.0059 (8)
C15	0.0287 (9)	0.0205 (9)	0.0357 (10)	−0.0023 (7)	−0.0009 (8)	0.0023 (8)
C16	0.0252 (8)	0.0218 (8)	0.0281 (8)	−0.0036 (7)	0.0017 (7)	−0.0060 (7)
C17	0.0222 (8)	0.0274 (9)	0.0347 (9)	−0.0004 (7)	−0.0003 (7)	−0.0007 (8)
C18	0.0246 (8)	0.0203 (8)	0.0278 (8)	0.0008 (7)	−0.0021 (7)	−0.0029 (7)
C19	0.0260 (9)	0.0283 (9)	0.0284 (9)	−0.0076 (8)	0.0006 (7)	−0.0026 (7)
C20	0.0376 (10)	0.0265 (10)	0.0344 (10)	−0.0083 (8)	0.0053 (8)	−0.0024 (8)
C21	0.0524 (13)	0.0318 (11)	0.0394 (11)	−0.0154 (10)	0.0019 (10)	0.0013 (9)
C22	0.0452 (12)	0.0502 (13)	0.0337 (10)	−0.0254 (11)	0.0016 (9)	0.0034 (10)
C23	0.0313 (10)	0.0619 (15)	0.0350 (10)	−0.0135 (10)	0.0068 (8)	−0.0052 (10)
C24	0.0276 (9)	0.0396 (11)	0.0358 (11)	−0.0052 (8)	0.0019 (8)	−0.0044 (9)
C25	0.0256 (9)	0.0226 (9)	0.0303 (9)	−0.0007 (7)	−0.0068 (7)	−0.0008 (7)
C26	0.0313 (9)	0.0291 (10)	0.0373 (10)	0.0071 (8)	−0.0061 (8)	−0.0033 (8)
C27	0.0473 (12)	0.0279 (10)	0.0510 (12)	0.0098 (9)	−0.0152 (10)	0.0011 (9)
C28	0.0553 (13)	0.0364 (12)	0.0446 (11)	0.0024 (10)	−0.0135 (11)	0.0149 (10)
C29	0.0445 (12)	0.0449 (12)	0.0334 (10)	0.0030 (10)	−0.0029 (9)	0.0084 (9)
C30	0.0330 (9)	0.0297 (10)	0.0304 (9)	0.0037 (8)	−0.0037 (8)	−0.0010 (8)
C31	0.0217 (8)	0.0182 (8)	0.0245 (8)	0.0009 (6)	0.0006 (6)	0.0005 (7)
C32	0.0295 (9)	0.0240 (9)	0.0236 (8)	0.0063 (7)	0.0021 (7)	0.0003 (7)
C33	0.0227 (8)	0.0244 (8)	0.0219 (8)	0.0021 (7)	0.0008 (7)	0.0010 (7)
C34	0.0232 (8)	0.0206 (8)	0.0217 (8)	0.0027 (7)	0.0041 (6)	0.0016 (7)
C35	0.0309 (9)	0.0219 (9)	0.0269 (8)	0.0027 (7)	−0.0012 (7)	−0.0039 (7)
C36	0.0457 (11)	0.0181 (9)	0.0327 (9)	0.0045 (8)	0.0016 (8)	−0.0001 (7)
C37	0.0431 (11)	0.0242 (9)	0.0272 (9)	0.0110 (8)	0.0020 (8)	0.0068 (7)
C38	0.0349 (10)	0.0321 (10)	0.0244 (9)	0.0024 (8)	−0.0023 (7)	0.0007 (8)
C39	0.0309 (9)	0.0209 (8)	0.0253 (8)	−0.0011 (7)	−0.0002 (7)	0.0004 (7)
C40	0.0235 (8)	0.0341 (10)	0.0250 (9)	0.0097 (8)	0.0039 (7)	0.0067 (8)
C41	0.0286 (9)	0.0404 (11)	0.0368 (10)	0.0087 (8)	0.0082 (8)	0.0139 (9)
C42	0.0418 (12)	0.0562 (14)	0.0502 (13)	0.0178 (11)	0.0165 (10)	0.0299 (12)
C43	0.0567 (14)	0.0849 (19)	0.0273 (11)	0.0301 (14)	0.0076 (10)	0.0229 (12)
C44	0.0552 (14)	0.0763 (18)	0.0260 (10)	0.0227 (13)	−0.0027 (10)	0.0034 (11)
C45	0.0363 (10)	0.0476 (12)	0.0262 (9)	0.0129 (9)	0.0003 (8)	−0.0003 (9)
C46	0.0382 (10)	0.0264 (9)	0.0283 (9)	−0.0015 (8)	0.0051 (8)	0.0054 (8)
B1	0.0233 (9)	0.0159 (9)	0.0238 (9)	0.0003 (7)	0.0014 (7)	0.0030 (7)
C47	0.064 (2)	0.0258 (15)	0.0337 (14)	−0.0129 (15)	0.0075 (13)	0.0085 (11)
C48	0.063 (2)	0.0352 (19)	0.0477 (17)	−0.0045 (15)	−0.0013 (14)	0.0010 (14)
C49	0.077 (2)	0.0341 (17)	0.061 (2)	−0.0054 (15)	−0.0135 (17)	0.0030 (14)
C50	0.080 (3)	0.056 (3)	0.062 (2)	0.001 (2)	−0.0133 (18)	0.0080 (18)
C51	0.057 (3)	0.0473 (19)	0.043 (3)	−0.006 (2)	0.015 (2)	0.006 (2)
C52	0.049 (2)	0.070 (3)	0.050 (2)	−0.011 (2)	0.0049 (15)	0.000 (2)
C53	0.056 (2)	0.071 (3)	0.048 (2)	0.019 (2)	0.0135 (17)	0.0187 (19)
C54	0.072 (3)	0.096 (4)	0.114 (5)	0.022 (3)	0.045 (3)	0.044 (4)
C47A	0.062 (6)	0.033 (6)	0.094 (8)	−0.006 (5)	0.031 (6)	0.020 (6)
C48A	0.094 (7)	0.047 (7)	0.097 (8)	0.011 (5)	0.007 (6)	0.005 (6)
C49A	0.095 (7)	0.034 (8)	0.160 (14)	0.014 (6)	−0.011 (8)	−0.010 (8)
C50A	0.085 (9)	0.051 (9)	0.158 (14)	0.003 (8)	−0.016 (8)	−0.006 (9)
C51A	0.057 (3)	0.0473 (19)	0.043 (3)	−0.006 (2)	0.015 (2)	0.006 (2)
C52A	0.059 (5)	0.073 (7)	0.063 (8)	−0.007 (4)	0.007 (5)	0.045 (6)
C53A	0.068 (7)	0.133 (11)	0.109 (12)	0.021 (7)	0.039 (8)	0.059 (10)
C54A	0.090 (9)	0.169 (16)	0.20 (2)	−0.004 (10)	0.073 (12)	0.049 (18)

Geometric parameters (Å, º)

Co1—S1	2.4449 (5)	C30—H30	0.9500
Co1—S2	2.3531 (5)	C31—C32	1.394 (2)
Co1—N1	2.0901 (14)	C31—C34	1.476 (2)
Co1—N3	2.0733 (15)	C32—H32	0.9500
Co1—N5	2.1774 (14)	C32—C33	1.386 (2)
S1—C46	1.7143 (19)	C33—C40	1.480 (2)
S2—C46	1.7298 (19)	C34—C35	1.391 (2)
N1—N2	1.3692 (18)	C34—C39	1.395 (2)
N1—C1	1.339 (2)	C35—H35	0.9500
N2—C3	1.360 (2)	C35—C36	1.387 (3)
N2—B1	1.549 (2)	C36—H36	0.9500
N3—N4	1.3701 (19)	C36—C37	1.385 (3)
N3—C16	1.350 (2)	C37—H37	0.9500
N4—C18	1.361 (2)	C37—C38	1.387 (3)
N4—B1	1.543 (2)	C38—H38	0.9500
N5—N6	1.3713 (19)	C38—C39	1.386 (3)
N5—C31	1.342 (2)	C39—H39	0.9500
N6—C33	1.360 (2)	C40—C41	1.394 (3)
N6—B1	1.548 (2)	C40—C45	1.392 (3)
N7—C46	1.326 (2)	C41—H41	0.9500
N7—C47	1.497 (4)	C41—C42	1.390 (3)
N7—C51	1.497 (9)	C42—H42	0.9500
N7—C47A	1.535 (11)	C42—C43	1.383 (4)
N7—C51A	1.48 (2)	C43—H43	0.9500
C1—C2	1.398 (2)	C43—C44	1.372 (4)
C1—C4	1.474 (2)	C44—H44	0.9500
C2—H2	0.9500	C44—C45	1.386 (3)
C2—C3	1.383 (2)	C45—H45	0.9500
C3—C10	1.477 (2)	B1—H1	1.061 (18)
C4—C5	1.393 (3)	C47—H47A	0.9900
C4—C9	1.395 (3)	C47—H47B	0.9900
C5—H5	0.9500	C47—C48	1.505 (5)
C5—C6	1.384 (3)	C48—H48B	0.9900
C6—H6	0.9500	C48—H48A	0.9900
C6—C7	1.379 (3)	C48—C49	1.548 (5)
C7—H7	0.9500	C49—H49B	0.9900
C7—C8	1.384 (3)	C49—H49A	0.9900
C8—H8	0.9500	C49—C50	1.502 (5)
C8—C9	1.382 (3)	C50—H50A	0.9800
C9—H9	0.9500	C50—H50B	0.9800
C10—C11	1.396 (2)	C50—H50C	0.9800
C10—C15	1.396 (2)	C51—H51B	0.9900
C11—H11	0.9500	C51—H51A	0.9900
C11—C12	1.384 (3)	C51—C52	1.502 (6)
C12—H12	0.9500	C52—H52A	0.9900
C12—C13	1.385 (3)	C52—H52B	0.9900
C13—H13	0.9500	C52—C53	1.539 (6)
C13—C14	1.387 (3)	C53—H53A	0.9900
C14—H14	0.9500	C53—H53B	0.9900
C14—C15	1.385 (3)	C53—C54	1.535 (6)
C15—H15	0.9500	C54—H54A	0.9800
C16—C17	1.392 (3)	C54—H54B	0.9800
C16—C19	1.470 (2)	C54—H54C	0.9800
C17—H17	0.9500	C47A—H47C	0.9900
C17—C18	1.383 (2)	C47A—H47D	0.9900
C18—C25	1.473 (2)	C47A—C48A	1.47 (2)
C19—C20	1.393 (3)	C48A—H48C	0.9900
C19—C24	1.396 (3)	C48A—H48D	0.9900
C20—H20	0.9500	C48A—C49A	1.470 (16)
C20—C21	1.388 (3)	C49A—H49C	0.9900
C21—H21	0.9500	C49A—H49D	0.9900
C21—C22	1.385 (3)	C49A—C50A	1.600 (17)
C22—H22	0.9500	C50A—H50D	0.9800
C22—C23	1.381 (3)	C50A—H50E	0.9800
C23—H23	0.9500	C50A—H50F	0.9800
C23—C24	1.388 (3)	C51A—H51D	0.9900
C24—H24	0.9500	C51A—H51C	0.9900
C25—C26	1.401 (3)	C51A—C52A	1.552 (14)
C25—C30	1.395 (3)	C52A—H52D	0.9900
C26—H26	0.9500	C52A—H52C	0.9900
C26—C27	1.383 (3)	C52A—C53A	1.478 (14)
C27—H27	0.9500	C53A—H53C	0.9900
C27—C28	1.384 (3)	C53A—H53D	0.9900
C28—H28	0.9500	C53A—C54A	1.500 (15)
C28—C29	1.386 (3)	C54A—H54D	0.9800
C29—H29	0.9500	C54A—H54E	0.9800
C29—C30	1.386 (3)	C54A—H54F	0.9800
S2—Co1—S1	74.611 (17)	C34—C35—H35	119.8
N1—Co1—S1	103.23 (4)	C36—C35—C34	120.42 (16)
N1—Co1—S2	139.95 (4)	C36—C35—H35	119.8
N1—Co1—N5	80.80 (5)	C35—C36—H36	119.9
N3—Co1—S1	101.53 (4)	C37—C36—C35	120.26 (17)
N3—Co1—S2	123.67 (4)	C37—C36—H36	119.9
N3—Co1—N1	96.20 (5)	C36—C37—H37	120.1
N3—Co1—N5	87.42 (5)	C36—C37—C38	119.82 (17)
N5—Co1—S1	169.60 (4)	C38—C37—H37	120.1
N5—Co1—S2	96.07 (4)	C37—C38—H38	120.0
C46—S1—Co1	83.38 (6)	C39—C38—C37	119.92 (17)
C46—S2—Co1	85.92 (6)	C39—C38—H38	120.0
N2—N1—Co1	114.87 (10)	C34—C39—H39	119.6
C1—N1—Co1	138.25 (11)	C38—C39—C34	120.72 (17)
C1—N1—N2	106.86 (13)	C38—C39—H39	119.6
N1—N2—B1	120.88 (13)	C41—C40—C33	123.03 (18)
C3—N2—N1	109.74 (13)	C45—C40—C33	117.87 (17)
C3—N2—B1	127.90 (14)	C45—C40—C41	118.99 (18)
N4—N3—Co1	116.75 (10)	C40—C41—H41	120.2
C16—N3—Co1	133.73 (12)	C42—C41—C40	119.6 (2)
C16—N3—N4	106.71 (14)	C42—C41—H41	120.2
N3—N4—B1	118.93 (13)	C41—C42—H42	119.7
C18—N4—N3	109.89 (13)	C43—C42—C41	120.6 (2)
C18—N4—B1	131.04 (14)	C43—C42—H42	119.7
N6—N5—Co1	114.36 (10)	C42—C43—H43	120.0
C31—N5—Co1	136.69 (11)	C44—C43—C42	120.0 (2)
C31—N5—N6	106.66 (13)	C44—C43—H43	120.0
N5—N6—B1	119.25 (13)	C43—C44—H44	120.0
C33—N6—N5	109.66 (13)	C43—C44—C45	120.0 (2)
C33—N6—B1	131.01 (14)	C45—C44—H44	120.0
C46—N7—C47	120.3 (2)	C40—C45—H45	119.6
C46—N7—C51	120.7 (4)	C44—C45—C40	120.7 (2)
C46—N7—C47A	120.8 (6)	C44—C45—H45	119.6
C46—N7—C51A	121.8 (9)	S1—C46—S2	115.25 (10)
C51—N7—C47	117.0 (4)	N7—C46—S1	123.19 (15)
C51A—N7—C47A	107.3 (9)	N7—C46—S2	121.55 (15)
N1—C1—C2	110.03 (15)	N2—B1—H1	108.0 (10)
N1—C1—C4	122.32 (15)	N4—B1—N2	110.60 (13)
C2—C1—C4	127.64 (16)	N4—B1—N6	108.86 (13)
C1—C2—H2	127.1	N4—B1—H1	110.2 (10)
C3—C2—C1	105.72 (15)	N6—B1—N2	107.90 (13)
C3—C2—H2	127.1	N6—B1—H1	111.3 (10)
N2—C3—C2	107.64 (14)	N7—C47—H47A	108.9
N2—C3—C10	123.34 (15)	N7—C47—H47B	108.9
C2—C3—C10	129.00 (15)	N7—C47—C48	113.6 (3)
C5—C4—C1	121.50 (16)	H47A—C47—H47B	107.7
C5—C4—C9	118.60 (16)	C48—C47—H47A	108.9
C9—C4—C1	119.90 (16)	C48—C47—H47B	108.9
C4—C5—H5	119.7	C47—C48—H48B	109.0
C6—C5—C4	120.52 (19)	C47—C48—H48A	109.0
C6—C5—H5	119.7	C47—C48—C49	113.0 (3)
C5—C6—H6	119.9	H48B—C48—H48A	107.8
C7—C6—C5	120.3 (2)	C49—C48—H48B	109.0
C7—C6—H6	119.9	C49—C48—H48A	109.0
C6—C7—H7	120.1	C48—C49—H49B	109.6
C6—C7—C8	119.82 (19)	C48—C49—H49A	109.6
C8—C7—H7	120.1	H49B—C49—H49A	108.1
C7—C8—H8	119.9	C50—C49—C48	110.3 (3)
C9—C8—C7	120.1 (2)	C50—C49—H49B	109.6
C9—C8—H8	119.9	C50—C49—H49A	109.6
C4—C9—H9	119.7	C49—C50—H50A	109.5
C8—C9—C4	120.59 (19)	C49—C50—H50B	109.5
C8—C9—H9	119.7	C49—C50—H50C	109.5
C11—C10—C3	119.71 (15)	H50A—C50—H50B	109.5
C15—C10—C3	121.33 (15)	H50A—C50—H50C	109.5
C15—C10—C11	118.92 (16)	H50B—C50—H50C	109.5
C10—C11—H11	119.7	N7—C51—H51B	108.4
C12—C11—C10	120.64 (17)	N7—C51—H51A	108.4
C12—C11—H11	119.7	N7—C51—C52	115.4 (6)
C11—C12—H12	120.0	H51B—C51—H51A	107.5
C11—C12—C13	120.01 (18)	C52—C51—H51B	108.4
C13—C12—H12	120.0	C52—C51—H51A	108.4
C12—C13—H13	120.1	C51—C52—H52A	109.3
C12—C13—C14	119.88 (18)	C51—C52—H52B	109.3
C14—C13—H13	120.1	C51—C52—C53	111.6 (5)
C13—C14—H14	119.8	H52A—C52—H52B	108.0
C15—C14—C13	120.31 (18)	C53—C52—H52A	109.3
C15—C14—H14	119.8	C53—C52—H52B	109.3
C10—C15—H15	119.9	C52—C53—H53A	109.5
C14—C15—C10	120.24 (17)	C52—C53—H53B	109.5
C14—C15—H15	119.9	H53A—C53—H53B	108.1
N3—C16—C17	109.61 (15)	C54—C53—C52	110.8 (4)
N3—C16—C19	122.34 (16)	C54—C53—H53A	109.5
C17—C16—C19	127.94 (16)	C54—C53—H53B	109.5
C16—C17—H17	126.8	C53—C54—H54A	109.5
C18—C17—C16	106.40 (15)	C53—C54—H54B	109.5
C18—C17—H17	126.8	C53—C54—H54C	109.5
N4—C18—C17	107.37 (15)	H54A—C54—H54B	109.5
N4—C18—C25	124.88 (15)	H54A—C54—H54C	109.5
C17—C18—C25	127.74 (16)	H54B—C54—H54C	109.5
C20—C19—C16	120.84 (17)	N7—C47A—H47C	110.0
C20—C19—C24	119.20 (18)	N7—C47A—H47D	110.0
C24—C19—C16	119.93 (18)	H47C—C47A—H47D	108.4
C19—C20—H20	119.7	C48A—C47A—N7	108.5 (12)
C21—C20—C19	120.67 (19)	C48A—C47A—H47C	110.0
C21—C20—H20	119.7	C48A—C47A—H47D	110.0
C20—C21—H21	120.1	C47A—C48A—H48C	108.8
C22—C21—C20	119.7 (2)	C47A—C48A—H48D	108.8
C22—C21—H21	120.1	C47A—C48A—C49A	113.9 (13)
C21—C22—H22	120.0	H48C—C48A—H48D	107.7
C23—C22—C21	120.01 (19)	C49A—C48A—H48C	108.8
C23—C22—H22	120.0	C49A—C48A—H48D	108.8
C22—C23—H23	119.7	C48A—C49A—H49C	110.5
C22—C23—C24	120.7 (2)	C48A—C49A—H49D	110.5
C24—C23—H23	119.7	C48A—C49A—C50A	106.2 (15)
C19—C24—H24	120.1	H49C—C49A—H49D	108.7
C23—C24—C19	119.7 (2)	C50A—C49A—H49C	110.5
C23—C24—H24	120.1	C50A—C49A—H49D	110.5
C26—C25—C18	118.51 (16)	C49A—C50A—H50D	109.5
C30—C25—C18	122.93 (16)	C49A—C50A—H50E	109.5
C30—C25—C26	118.55 (17)	C49A—C50A—H50F	109.5
C25—C26—H26	119.7	H50D—C50A—H50E	109.5
C27—C26—C25	120.65 (19)	H50D—C50A—H50F	109.5
C27—C26—H26	119.7	H50E—C50A—H50F	109.5
C26—C27—H27	119.9	N7—C51A—H51D	109.4
C26—C27—C28	120.26 (19)	N7—C51A—H51C	109.4
C28—C27—H27	119.9	N7—C51A—C52A	111.0 (17)
C27—C28—H28	120.2	H51D—C51A—H51C	108.0
C27—C28—C29	119.64 (19)	C52A—C51A—H51D	109.4
C29—C28—H28	120.2	C52A—C51A—H51C	109.4
C28—C29—H29	119.8	C51A—C52A—H52D	110.8
C28—C29—C30	120.5 (2)	C51A—C52A—H52C	110.8
C30—C29—H29	119.8	H52D—C52A—H52C	108.9
C25—C30—H30	119.8	C53A—C52A—C51A	104.6 (13)
C29—C30—C25	120.40 (18)	C53A—C52A—H52D	110.8
C29—C30—H30	119.8	C53A—C52A—H52C	110.8
N5—C31—C32	110.28 (15)	C52A—C53A—H53C	110.4
N5—C31—C34	121.76 (14)	C52A—C53A—H53D	110.4
C32—C31—C34	127.79 (15)	C52A—C53A—C54A	106.7 (13)
C31—C32—H32	127.2	H53C—C53A—H53D	108.6
C33—C32—C31	105.56 (15)	C54A—C53A—H53C	110.4
C33—C32—H32	127.2	C54A—C53A—H53D	110.4
N6—C33—C32	107.81 (14)	C53A—C54A—H54D	109.5
N6—C33—C40	125.34 (15)	C53A—C54A—H54E	109.5
C32—C33—C40	126.85 (16)	C53A—C54A—H54F	109.5
C35—C34—C31	120.44 (15)	H54D—C54A—H54E	109.5
C35—C34—C39	118.84 (16)	H54D—C54A—H54F	109.5
C39—C34—C31	120.70 (15)	H54E—C54A—H54F	109.5
Co1—S1—C46—S2	−8.33 (10)	C16—N3—N4—C18	−1.05 (18)
Co1—S1—C46—N7	171.71 (19)	C16—N3—N4—B1	−177.19 (14)
Co1—S2—C46—S1	8.62 (10)	C16—C17—C18—N4	0.7 (2)
Co1—S2—C46—N7	−171.41 (18)	C16—C17—C18—C25	−179.15 (17)
Co1—N1—N2—C3	179.18 (10)	C16—C19—C20—C21	179.21 (17)
Co1—N1—N2—B1	12.00 (17)	C16—C19—C24—C23	−178.91 (18)
Co1—N1—C1—C2	−178.51 (13)	C17—C16—C19—C20	−136.7 (2)
Co1—N1—C1—C4	2.2 (3)	C17—C16—C19—C24	40.9 (3)
Co1—N3—N4—C18	162.60 (11)	C17—C18—C25—C26	−46.0 (3)
Co1—N3—N4—B1	−13.54 (18)	C17—C18—C25—C30	132.8 (2)
Co1—N3—C16—C17	−158.16 (13)	C18—N4—B1—N2	−109.72 (19)
Co1—N3—C16—C19	25.4 (3)	C18—N4—B1—N6	131.89 (17)
Co1—N5—N6—C33	164.24 (11)	C18—C25—C26—C27	−179.43 (17)
Co1—N5—N6—B1	−12.91 (17)	C18—C25—C30—C29	179.02 (18)
Co1—N5—C31—C32	−158.99 (13)	C19—C16—C17—C18	174.85 (17)
Co1—N5—C31—C34	25.4 (3)	C19—C20—C21—C22	−0.5 (3)
N1—N2—C3—C2	−0.52 (18)	C20—C19—C24—C23	−1.3 (3)
N1—N2—C3—C10	178.08 (14)	C20—C21—C22—C23	−0.9 (3)
N1—N2—B1—N4	−65.04 (18)	C21—C22—C23—C24	1.2 (3)
N1—N2—B1—N6	53.93 (18)	C22—C23—C24—C19	−0.1 (3)
N1—C1—C2—C3	0.16 (19)	C24—C19—C20—C21	1.6 (3)
N1—C1—C4—C5	−29.0 (3)	C25—C26—C27—C28	−0.2 (3)
N1—C1—C4—C9	151.27 (17)	C26—C25—C30—C29	−2.2 (3)
N2—N1—C1—C2	−0.47 (18)	C26—C27—C28—C29	−0.8 (3)
N2—N1—C1—C4	−179.80 (14)	C27—C28—C29—C30	0.4 (3)
N2—C3—C10—C11	128.59 (18)	C28—C29—C30—C25	1.2 (3)
N2—C3—C10—C15	−54.0 (2)	C30—C25—C26—C27	1.7 (3)
N3—N4—C18—C17	0.21 (19)	C31—N5—N6—C33	−1.48 (18)
N3—N4—C18—C25	−179.95 (15)	C31—N5—N6—B1	−178.63 (14)
N3—N4—B1—N2	65.46 (18)	C31—C32—C33—N6	0.61 (19)
N3—N4—B1—N6	−52.92 (19)	C31—C32—C33—C40	−179.39 (17)
N3—C16—C17—C18	−1.4 (2)	C31—C34—C35—C36	179.91 (16)
N3—C16—C19—C20	39.0 (3)	C31—C34—C39—C38	178.60 (16)
N3—C16—C19—C24	−143.35 (18)	C32—C31—C34—C35	56.2 (2)
N4—N3—C16—C17	1.48 (19)	C32—C31—C34—C39	−122.1 (2)
N4—N3—C16—C19	−174.98 (15)	C32—C33—C40—C41	131.3 (2)
N4—C18—C25—C26	134.24 (18)	C32—C33—C40—C45	−45.0 (3)
N4—C18—C25—C30	−47.0 (3)	C33—N6—B1—N2	132.20 (17)
N5—N6—C33—C32	0.52 (19)	C33—N6—B1—N4	−107.73 (19)
N5—N6—C33—C40	−179.48 (16)	C33—C40—C41—C42	−176.15 (17)
N5—N6—B1—N2	−51.36 (18)	C33—C40—C45—C44	176.22 (18)
N5—N6—B1—N4	68.71 (18)	C34—C31—C32—C33	173.69 (16)
N5—C31—C32—C33	−1.6 (2)	C34—C35—C36—C37	1.9 (3)
N5—C31—C34—C35	−129.06 (18)	C35—C34—C39—C38	0.3 (3)
N5—C31—C34—C39	52.7 (2)	C35—C36—C37—C38	−0.4 (3)
N6—N5—C31—C32	1.88 (19)	C36—C37—C38—C39	−1.1 (3)
N6—N5—C31—C34	−173.71 (14)	C37—C38—C39—C34	1.1 (3)
N6—C33—C40—C41	−48.7 (3)	C39—C34—C35—C36	−1.8 (3)
N6—C33—C40—C45	134.98 (18)	C40—C41—C42—C43	0.2 (3)
N7—C47—C48—C49	176.2 (3)	C41—C40—C45—C44	−0.3 (3)
N7—C51—C52—C53	179.3 (5)	C41—C42—C43—C44	−0.4 (3)
N7—C47A—C48A—C49A	55.3 (16)	C42—C43—C44—C45	0.2 (4)
N7—C51A—C52A—C53A	174.2 (13)	C43—C44—C45—C40	0.1 (3)
C1—N1—N2—C3	0.62 (17)	C45—C40—C41—C42	0.1 (3)
C1—N1—N2—B1	−166.56 (14)	C46—N7—C47—C48	−106.2 (3)
C1—C2—C3—N2	0.22 (18)	C46—N7—C51—C52	−136.1 (6)
C1—C2—C3—C10	−178.28 (16)	C46—N7—C47A—C48A	−129.7 (8)
C1—C4—C5—C6	178.77 (18)	C46—N7—C51A—C52A	−145.2 (11)
C1—C4—C9—C8	−179.26 (19)	B1—N2—C3—C2	165.51 (15)
C2—C1—C4—C5	151.79 (18)	B1—N2—C3—C10	−15.9 (3)
C2—C1—C4—C9	−27.9 (3)	B1—N4—C18—C17	175.73 (16)
C2—C3—C10—C11	−53.1 (3)	B1—N4—C18—C25	−4.4 (3)
C2—C3—C10—C15	124.3 (2)	B1—N6—C33—C32	177.22 (16)
C3—N2—B1—N4	130.31 (16)	B1—N6—C33—C40	−2.8 (3)
C3—N2—B1—N6	−110.72 (17)	C47—N7—C46—S1	172.1 (2)
C3—C10—C11—C12	178.70 (16)	C47—N7—C46—S2	−7.9 (3)
C3—C10—C15—C14	−178.28 (17)	C47—N7—C51—C52	59.9 (8)
C4—C1—C2—C3	179.44 (16)	C47—C48—C49—C50	164.6 (3)
C4—C5—C6—C7	1.0 (3)	C51—N7—C46—S1	8.6 (4)
C5—C4—C9—C8	1.0 (3)	C51—N7—C46—S2	−171.4 (3)
C5—C6—C7—C8	0.1 (4)	C51—N7—C47—C48	57.8 (5)
C6—C7—C8—C9	−0.6 (4)	C51—C52—C53—C54	174.6 (6)
C7—C8—C9—C4	0.0 (3)	C47A—N7—C46—S1	−150.4 (7)
C9—C4—C5—C6	−1.5 (3)	C47A—N7—C46—S2	29.6 (8)
C10—C11—C12—C13	−0.8 (3)	C47A—N7—C51A—C52A	0.4 (17)
C11—C10—C15—C14	−0.8 (3)	C47A—C48A—C49A—C50A	−171.0 (13)
C11—C12—C13—C14	−0.1 (3)	C51A—N7—C46—S1	−9.3 (9)
C12—C13—C14—C15	0.5 (3)	C51A—N7—C46—S2	170.8 (9)
C13—C14—C15—C10	0.0 (3)	C51A—N7—C47A—C48A	84.2 (13)
C15—C10—C11—C12	1.2 (3)	C51A—C52A—C53A—C54A	−171.2 (15)

(N,N-Dibutyldithiocarbamato-κ²S,S')[tris(3,5-diphenylpyrazol-1-yl-κN²)hydroborato]cobalt(II) (1b)

Crystal data

[Co(C45H34BN6)(C9H18NS2)]	Z = 2
Mr = 932.88	F(000) = 978
Triclinic, P1	Dx = 1.311 Mg m^−3
a = 11.69503 (10) Å	Cu Kα radiation, λ = 1.54184 Å
b = 15.27162 (13) Å	Cell parameters from 22677 reflections
c = 15.43643 (16) Å	θ = 3.3–68.4°
α = 117.4408 (9)°	µ = 4.02 mm^−1
β = 100.7910 (8)°	T = 150 K
γ = 94.2199 (7)°	Block, red
V = 2362.76 (4) Å^3	0.26 × 0.22 × 0.18 mm

Data collection

Rigaku SuperNova (Single source at offset/far, HyPix3000) diffractometer	8636 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source	8250 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.048
Detector resolution: 10.0000 pixels mm^-1	θmax = 68.5°, θmin = 3.3°
ω scans	h = −14→12
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2020)	k = −18→18
Tmin = 0.631, Tmax = 1.000	l = −18→18
31970 measured reflections

Refinement

Refinement on F^2	37 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.035	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.093	w = 1/[σ^2(Fo^2) + (0.0504P)^2 + 0.7689P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
8636 reflections	Δρmax = 0.46 e Å^−3
630 parameters	Δρmin = −0.31 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)
Co1	0.67469 (2)	0.41937 (2)	0.70877 (2)	0.01895 (8)
S1	0.63988 (4)	0.58822 (3)	0.76749 (3)	0.02751 (11)
S2	0.76723 (4)	0.50606 (3)	0.88528 (3)	0.03307 (11)
N1	0.54286 (11)	0.34115 (10)	0.56900 (10)	0.0191 (3)
N2	0.57705 (11)	0.26241 (10)	0.49498 (10)	0.0191 (3)
N3	0.80540 (12)	0.39736 (10)	0.62988 (10)	0.0197 (3)
N4	0.79945 (11)	0.30288 (10)	0.55204 (10)	0.0188 (3)
N5	0.66200 (12)	0.27225 (10)	0.69499 (10)	0.0204 (3)
N6	0.68462 (12)	0.20111 (10)	0.60836 (10)	0.0195 (3)
N7	0.75119 (16)	0.70004 (12)	0.96305 (12)	0.0385 (4)
C1	0.44845 (14)	0.36209 (12)	0.52235 (12)	0.0212 (3)
C2	0.42374 (15)	0.29942 (13)	0.41809 (13)	0.0250 (3)
H2	0.364047	0.299509	0.368980	0.030*
C3	0.50662 (14)	0.23735 (12)	0.40335 (12)	0.0216 (3)
C4	0.38095 (13)	0.43744 (12)	0.57805 (12)	0.0214 (3)
C5	0.35199 (15)	0.44405 (13)	0.66423 (13)	0.0258 (4)
H5	0.377866	0.401470	0.688451	0.031*
C6	0.28516 (15)	0.51327 (14)	0.71422 (14)	0.0285 (4)
H6	0.265917	0.516545	0.771307	0.034*
C7	0.24691 (15)	0.57769 (13)	0.67920 (14)	0.0291 (4)
H7	0.202601	0.624596	0.712958	0.035*
C8	0.27512 (16)	0.57172 (14)	0.59367 (15)	0.0300 (4)
H8	0.249518	0.614791	0.570024	0.036*
C9	0.34123 (15)	0.50203 (13)	0.54297 (13)	0.0261 (4)
H9	0.359182	0.498320	0.485306	0.031*
C10	0.52455 (14)	0.15942 (13)	0.30711 (12)	0.0236 (3)
C11	0.54449 (16)	0.18677 (14)	0.23586 (13)	0.0284 (4)
H11	0.543177	0.252242	0.248102	0.034*
C12	0.56630 (17)	0.11619 (16)	0.14658 (14)	0.0352 (4)
H12	0.581331	0.134994	0.099842	0.042*
C13	0.56582 (17)	0.01842 (15)	0.12684 (14)	0.0350 (4)
H13	0.580073	−0.028494	0.066725	0.042*
C14	0.54415 (17)	−0.01018 (14)	0.19626 (14)	0.0331 (4)
H14	0.542693	−0.076356	0.182485	0.040*
C15	0.52464 (15)	0.06054 (13)	0.28652 (13)	0.0279 (4)
H15	0.511505	0.041683	0.333681	0.034*
C16	0.90739 (14)	0.45271 (12)	0.64211 (12)	0.0217 (3)
C17	0.96854 (14)	0.39394 (13)	0.57334 (13)	0.0249 (3)
H17	1.041811	0.414250	0.566639	0.030*
C18	0.89862 (14)	0.29956 (12)	0.51717 (12)	0.0212 (3)
C19	0.94663 (14)	0.56111 (13)	0.71491 (13)	0.0234 (3)
C20	1.01150 (17)	0.59454 (14)	0.81253 (14)	0.0323 (4)
H20	1.022399	0.549470	0.836884	0.039*
C21	1.06063 (18)	0.69637 (16)	0.87447 (15)	0.0397 (5)
H21	1.104713	0.718790	0.939959	0.048*
C22	1.04434 (18)	0.76321 (14)	0.83945 (16)	0.0389 (5)
H22	1.078448	0.830624	0.880795	0.047*
C23	0.97755 (18)	0.73102 (14)	0.74309 (16)	0.0368 (4)
H23	0.964889	0.776881	0.720016	0.044*
C24	0.92939 (16)	0.63035 (13)	0.68077 (14)	0.0297 (4)
H24	0.885108	0.608672	0.615498	0.036*
C25	0.92623 (15)	0.20986 (12)	0.43611 (13)	0.0228 (3)
C26	0.84642 (16)	0.14686 (13)	0.34368 (13)	0.0269 (4)
H26	0.770836	0.160434	0.330366	0.032*
C27	0.87903 (18)	0.06390 (14)	0.27129 (15)	0.0341 (4)
H27	0.824801	0.021435	0.210141	0.041*
C28	0.99230 (19)	0.04410 (14)	0.28988 (16)	0.0360 (4)
H28	1.013714	−0.011894	0.241471	0.043*
C29	1.07299 (18)	0.10740 (16)	0.38003 (16)	0.0368 (4)
H29	1.149360	0.094809	0.391971	0.044*
C30	1.04056 (16)	0.18993 (15)	0.45309 (14)	0.0304 (4)
H30	1.095406	0.232352	0.513886	0.037*
C31	0.65223 (14)	0.22883 (12)	0.75218 (12)	0.0213 (3)
C32	0.67073 (14)	0.12991 (12)	0.70315 (13)	0.0229 (3)
H32	0.669807	0.083958	0.726918	0.028*
C33	0.69067 (13)	0.11451 (12)	0.61213 (12)	0.0205 (3)
C34	0.61664 (15)	0.27707 (12)	0.84809 (13)	0.0239 (3)
C35	0.66535 (18)	0.25881 (15)	0.92593 (14)	0.0335 (4)
H35	0.723739	0.219586	0.918823	0.040*
C36	0.6277 (2)	0.29863 (17)	1.01456 (15)	0.0429 (5)
H36	0.661463	0.286389	1.066526	0.051*
C37	0.54081 (19)	0.35591 (17)	1.02570 (16)	0.0437 (5)
H37	0.515951	0.382627	1.085130	0.052*
C38	0.49040 (18)	0.37374 (17)	0.94817 (16)	0.0411 (5)
H38	0.430854	0.411833	0.955196	0.049*
C39	0.52843 (16)	0.33496 (15)	0.85999 (14)	0.0325 (4)
H39	0.494681	0.347752	0.808414	0.039*
C40	0.71008 (14)	0.02183 (12)	0.52925 (12)	0.0215 (3)
C41	0.80796 (16)	0.02057 (13)	0.48917 (14)	0.0282 (4)
H41	0.863171	0.079082	0.514959	0.034*
C42	0.82282 (18)	−0.06777 (15)	0.41106 (16)	0.0356 (4)
H42	0.887780	−0.068127	0.384231	0.043*
C43	0.74192 (19)	−0.15539 (14)	0.37264 (15)	0.0357 (4)
H43	0.752122	−0.214278	0.319768	0.043*
C44	0.64565 (17)	−0.15545 (13)	0.41295 (14)	0.0318 (4)
H44	0.591688	−0.214528	0.387831	0.038*
C45	0.62990 (15)	−0.06706 (13)	0.49095 (13)	0.0249 (3)
H45	0.565147	−0.067247	0.517876	0.030*
C46	0.72412 (15)	0.60980 (13)	0.88158 (13)	0.0261 (4)
C47	0.71402 (18)	0.78904 (13)	0.96084 (14)	0.0327 (4)
H47A	0.710383	0.837213	1.028228	0.039*
H47B	0.634720	0.769319	0.917345	0.039*
C48	0.79424 (18)	0.84017 (15)	0.92440 (17)	0.0391 (5)
H48A	0.875485	0.851436	0.961416	0.047*
H48B	0.788788	0.795731	0.853690	0.047*
C49	0.76408 (18)	0.93956 (15)	0.93704 (17)	0.0379 (4)
H49A	0.680430	0.929725	0.906709	0.046*
H49B	0.778453	0.986576	1.008390	0.046*
C50	0.8345 (2)	0.98442 (19)	0.8902 (2)	0.0557 (6)
H50A	0.814986	0.941276	0.818504	0.084*
H50B	0.917508	0.991398	0.917436	0.084*
H50C	0.815853	1.049183	0.904695	0.084*
B1	0.68992 (16)	0.22226 (13)	0.52053 (14)	0.0193 (4)
H1	0.6949 (15)	0.1543 (13)	0.4577 (14)	0.017 (4)*
C51	0.8044 (2)	0.71341 (19)	1.06424 (19)	0.0301 (8)	0.725 (6)
H51A	0.785243	0.650913	1.064993	0.036*	0.725 (6)
H51B	0.771582	0.764110	1.113914	0.036*	0.725 (6)
C52	0.9373 (3)	0.7450 (3)	1.0912 (3)	0.0438 (9)	0.725 (6)
H52A	0.955889	0.805879	1.087411	0.053*	0.725 (6)
H52B	0.969852	0.693026	1.042486	0.053*	0.725 (6)
C53	0.9952 (4)	0.7634 (3)	1.1968 (3)	0.0491 (10)	0.725 (6)
H53A	1.078141	0.792458	1.213824	0.059*	0.725 (6)
H53B	0.958532	0.812299	1.244393	0.059*	0.725 (6)
C54	0.9868 (6)	0.6717 (5)	1.2094 (5)	0.0789 (17)	0.725 (6)
H54C	1.024562	0.689890	1.277717	0.118*	0.725 (6)
H54A	1.025437	0.623599	1.164481	0.118*	0.725 (6)
H54B	0.905027	0.642915	1.194132	0.118*	0.725 (6)
C51A	0.8768 (6)	0.7233 (6)	1.0377 (6)	0.036 (2)	0.275 (6)
H51C	0.921826	0.670807	1.008539	0.043*	0.275 (6)
H51D	0.922117	0.787064	1.053865	0.043*	0.275 (6)
C52A	0.8460 (9)	0.7269 (9)	1.1315 (8)	0.066 (3)	0.275 (6)
H52C	0.799634	0.662574	1.112365	0.079*	0.275 (6)
H52D	0.797227	0.777398	1.156261	0.079*	0.275 (6)
C53A	0.9559 (11)	0.7510 (10)	1.2176 (9)	0.063 (4)	0.275 (6)
H53C	1.002095	0.816191	1.239169	0.076*	0.275 (6)
H53D	0.931356	0.752636	1.274857	0.076*	0.275 (6)
C54A	1.0273 (11)	0.6730 (10)	1.1800 (12)	0.067 (4)	0.275 (6)
H54F	1.085175	0.677509	1.235664	0.100*	0.275 (6)
H54D	1.066765	0.682162	1.134732	0.100*	0.275 (6)
H54E	0.976901	0.608177	1.144949	0.100*	0.275 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02038 (14)	0.01792 (14)	0.01800 (14)	0.00440 (10)	0.00586 (10)	0.00774 (11)
S1	0.0312 (2)	0.0228 (2)	0.0232 (2)	0.00803 (16)	0.00143 (17)	0.00832 (17)
S2	0.0463 (3)	0.0242 (2)	0.0231 (2)	0.00727 (19)	−0.00060 (19)	0.01010 (18)
N1	0.0196 (6)	0.0179 (6)	0.0194 (7)	0.0055 (5)	0.0056 (5)	0.0080 (5)
N2	0.0195 (6)	0.0188 (6)	0.0173 (6)	0.0040 (5)	0.0055 (5)	0.0071 (5)
N3	0.0210 (6)	0.0179 (6)	0.0201 (7)	0.0039 (5)	0.0054 (5)	0.0090 (5)
N4	0.0202 (6)	0.0182 (6)	0.0188 (6)	0.0054 (5)	0.0066 (5)	0.0086 (5)
N5	0.0231 (7)	0.0185 (6)	0.0188 (7)	0.0036 (5)	0.0049 (5)	0.0087 (5)
N6	0.0219 (6)	0.0173 (6)	0.0200 (7)	0.0051 (5)	0.0063 (5)	0.0090 (5)
N7	0.0511 (10)	0.0241 (8)	0.0272 (8)	0.0076 (7)	−0.0034 (7)	0.0066 (7)
C1	0.0195 (7)	0.0221 (8)	0.0221 (8)	0.0036 (6)	0.0047 (6)	0.0110 (7)
C2	0.0224 (8)	0.0290 (8)	0.0211 (8)	0.0056 (7)	0.0024 (7)	0.0112 (7)
C3	0.0218 (8)	0.0221 (8)	0.0182 (8)	0.0013 (6)	0.0039 (6)	0.0083 (7)
C4	0.0168 (7)	0.0225 (8)	0.0223 (8)	0.0024 (6)	0.0019 (6)	0.0099 (7)
C5	0.0267 (8)	0.0271 (8)	0.0256 (9)	0.0077 (7)	0.0068 (7)	0.0139 (7)
C6	0.0251 (8)	0.0325 (9)	0.0258 (9)	0.0061 (7)	0.0086 (7)	0.0116 (8)
C7	0.0214 (8)	0.0254 (8)	0.0342 (10)	0.0073 (7)	0.0065 (7)	0.0090 (8)
C8	0.0254 (8)	0.0273 (9)	0.0394 (10)	0.0085 (7)	0.0047 (8)	0.0185 (8)
C9	0.0238 (8)	0.0295 (9)	0.0274 (9)	0.0063 (7)	0.0047 (7)	0.0161 (7)
C10	0.0192 (7)	0.0255 (8)	0.0198 (8)	0.0021 (6)	0.0020 (6)	0.0072 (7)
C11	0.0293 (9)	0.0311 (9)	0.0230 (9)	0.0045 (7)	0.0030 (7)	0.0130 (7)
C12	0.0377 (10)	0.0450 (11)	0.0221 (9)	0.0068 (9)	0.0085 (8)	0.0154 (9)
C13	0.0331 (10)	0.0393 (10)	0.0201 (9)	0.0079 (8)	0.0065 (7)	0.0040 (8)
C14	0.0326 (9)	0.0248 (9)	0.0308 (10)	0.0032 (7)	0.0061 (8)	0.0053 (8)
C15	0.0286 (9)	0.0260 (8)	0.0246 (9)	0.0002 (7)	0.0075 (7)	0.0089 (7)
C16	0.0195 (7)	0.0234 (8)	0.0226 (8)	0.0033 (6)	0.0045 (6)	0.0118 (7)
C17	0.0189 (8)	0.0263 (8)	0.0270 (9)	0.0033 (6)	0.0075 (7)	0.0104 (7)
C18	0.0195 (7)	0.0238 (8)	0.0229 (8)	0.0069 (6)	0.0058 (6)	0.0128 (7)
C19	0.0186 (7)	0.0243 (8)	0.0251 (8)	0.0018 (6)	0.0083 (7)	0.0093 (7)
C20	0.0325 (9)	0.0327 (10)	0.0282 (9)	0.0018 (8)	0.0055 (8)	0.0133 (8)
C21	0.0341 (10)	0.0406 (11)	0.0262 (10)	−0.0027 (8)	0.0034 (8)	0.0042 (9)
C22	0.0360 (10)	0.0237 (9)	0.0430 (12)	−0.0037 (8)	0.0176 (9)	0.0032 (8)
C23	0.0421 (11)	0.0250 (9)	0.0456 (12)	0.0062 (8)	0.0193 (9)	0.0160 (9)
C24	0.0322 (9)	0.0266 (9)	0.0299 (9)	0.0048 (7)	0.0093 (8)	0.0129 (8)
C25	0.0248 (8)	0.0236 (8)	0.0259 (8)	0.0078 (7)	0.0108 (7)	0.0147 (7)
C26	0.0272 (9)	0.0277 (9)	0.0265 (9)	0.0053 (7)	0.0110 (7)	0.0121 (7)
C27	0.0409 (10)	0.0277 (9)	0.0305 (10)	0.0018 (8)	0.0170 (8)	0.0093 (8)
C28	0.0518 (12)	0.0268 (9)	0.0411 (11)	0.0176 (9)	0.0292 (10)	0.0180 (9)
C29	0.0401 (10)	0.0429 (11)	0.0448 (12)	0.0269 (9)	0.0230 (9)	0.0281 (10)
C30	0.0285 (9)	0.0372 (10)	0.0301 (9)	0.0140 (8)	0.0096 (8)	0.0178 (8)
C31	0.0193 (7)	0.0238 (8)	0.0203 (8)	0.0012 (6)	0.0026 (6)	0.0114 (7)
C32	0.0240 (8)	0.0220 (8)	0.0259 (8)	0.0024 (6)	0.0046 (7)	0.0150 (7)
C33	0.0177 (7)	0.0200 (8)	0.0244 (8)	0.0022 (6)	0.0030 (6)	0.0122 (7)
C34	0.0249 (8)	0.0236 (8)	0.0214 (8)	−0.0013 (6)	0.0054 (7)	0.0103 (7)
C35	0.0422 (11)	0.0334 (10)	0.0254 (9)	0.0069 (8)	0.0072 (8)	0.0151 (8)
C36	0.0575 (13)	0.0474 (12)	0.0247 (10)	0.0021 (10)	0.0104 (9)	0.0194 (9)
C37	0.0413 (11)	0.0530 (13)	0.0283 (10)	−0.0038 (10)	0.0171 (9)	0.0115 (9)
C38	0.0289 (9)	0.0496 (12)	0.0354 (11)	0.0060 (9)	0.0140 (8)	0.0108 (9)
C39	0.0265 (9)	0.0398 (10)	0.0285 (9)	0.0053 (8)	0.0071 (7)	0.0143 (8)
C40	0.0235 (8)	0.0208 (8)	0.0241 (8)	0.0078 (6)	0.0054 (7)	0.0138 (7)
C41	0.0295 (9)	0.0250 (8)	0.0391 (10)	0.0092 (7)	0.0144 (8)	0.0201 (8)
C42	0.0438 (11)	0.0346 (10)	0.0446 (11)	0.0204 (9)	0.0259 (9)	0.0252 (9)
C43	0.0495 (12)	0.0275 (9)	0.0330 (10)	0.0182 (9)	0.0159 (9)	0.0134 (8)
C44	0.0346 (10)	0.0223 (8)	0.0328 (10)	0.0045 (7)	0.0045 (8)	0.0103 (8)
C45	0.0231 (8)	0.0238 (8)	0.0293 (9)	0.0057 (7)	0.0061 (7)	0.0139 (7)
C46	0.0270 (8)	0.0245 (8)	0.0240 (9)	0.0033 (7)	0.0059 (7)	0.0099 (7)
C47	0.0412 (10)	0.0232 (9)	0.0273 (9)	0.0082 (8)	0.0076 (8)	0.0070 (7)
C48	0.0334 (10)	0.0338 (10)	0.0464 (12)	0.0085 (8)	0.0140 (9)	0.0147 (9)
C49	0.0376 (10)	0.0337 (10)	0.0431 (12)	0.0069 (8)	0.0142 (9)	0.0175 (9)
C50	0.0646 (15)	0.0513 (14)	0.0585 (15)	0.0055 (12)	0.0252 (13)	0.0298 (13)
B1	0.0209 (8)	0.0182 (8)	0.0197 (9)	0.0049 (7)	0.0065 (7)	0.0092 (7)
C51	0.0327 (15)	0.0312 (13)	0.0208 (14)	0.0031 (10)	0.0053 (11)	0.0089 (11)
C52	0.0335 (16)	0.0566 (19)	0.0396 (17)	−0.0031 (14)	0.0021 (14)	0.0262 (15)
C53	0.0407 (19)	0.060 (2)	0.0394 (18)	0.0078 (17)	0.0002 (14)	0.0219 (17)
C54	0.088 (4)	0.092 (3)	0.080 (4)	0.032 (3)	0.009 (3)	0.063 (3)
C51A	0.019 (4)	0.033 (4)	0.037 (4)	0.003 (3)	−0.001 (3)	0.006 (3)
C52A	0.057 (5)	0.096 (8)	0.049 (5)	0.040 (5)	0.021 (4)	0.033 (5)
C53A	0.068 (6)	0.072 (7)	0.047 (5)	0.028 (6)	0.013 (4)	0.026 (5)
C54A	0.041 (5)	0.057 (6)	0.072 (9)	0.009 (4)	0.000 (5)	0.012 (5)

Geometric parameters (Å, º)

Co1—S1	2.4030 (5)	C27—C28	1.388 (3)
Co1—S2	2.3892 (5)	C28—H28	0.9300
Co1—N1	2.1371 (14)	C28—C29	1.377 (3)
Co1—N3	2.0804 (13)	C29—H29	0.9300
Co1—N5	2.1480 (13)	C29—C30	1.387 (3)
S1—C46	1.7169 (18)	C30—H30	0.9300
S2—C46	1.7199 (18)	C31—C32	1.399 (2)
N1—N2	1.3737 (18)	C31—C34	1.476 (2)
N1—C1	1.344 (2)	C32—H32	0.9300
N2—C3	1.358 (2)	C32—C33	1.382 (2)
N2—B1	1.556 (2)	C33—C40	1.476 (2)
N3—N4	1.3735 (18)	C34—C35	1.386 (2)
N3—C16	1.339 (2)	C34—C39	1.391 (3)
N4—C18	1.362 (2)	C35—H35	0.9300
N4—B1	1.541 (2)	C35—C36	1.391 (3)
N5—N6	1.3691 (18)	C36—H36	0.9300
N5—C31	1.341 (2)	C36—C37	1.373 (3)
N6—C33	1.357 (2)	C37—H37	0.9300
N6—B1	1.542 (2)	C37—C38	1.383 (3)
N7—C46	1.331 (2)	C38—H38	0.9300
N7—C47	1.470 (2)	C38—C39	1.387 (3)
N7—C51	1.481 (3)	C39—H39	0.9300
N7—C51A	1.588 (8)	C40—C41	1.397 (2)
C1—C2	1.398 (2)	C40—C45	1.392 (2)
C1—C4	1.470 (2)	C41—H41	0.9300
C2—H2	0.9300	C41—C42	1.385 (3)
C2—C3	1.382 (2)	C42—H42	0.9300
C3—C10	1.480 (2)	C42—C43	1.382 (3)
C4—C5	1.395 (2)	C43—H43	0.9300
C4—C9	1.396 (2)	C43—C44	1.385 (3)
C5—H5	0.9300	C44—H44	0.9300
C5—C6	1.385 (2)	C44—C45	1.388 (2)
C6—H6	0.9300	C45—H45	0.9300
C6—C7	1.387 (3)	C47—H47A	0.9700
C7—H7	0.9300	C47—H47B	0.9700
C7—C8	1.384 (3)	C47—C48	1.517 (3)
C8—H8	0.9300	C48—H48A	0.9700
C8—C9	1.387 (3)	C48—H48B	0.9700
C9—H9	0.9300	C48—C49	1.516 (3)
C10—C11	1.394 (2)	C49—H49A	0.9700
C10—C15	1.393 (3)	C49—H49B	0.9700
C11—H11	0.9300	C49—C50	1.506 (3)
C11—C12	1.389 (3)	C50—H50A	0.9600
C12—H12	0.9300	C50—H50B	0.9600
C12—C13	1.379 (3)	C50—H50C	0.9600
C13—H13	0.9300	B1—H1	1.060 (18)
C13—C14	1.386 (3)	C51—H51A	0.9700
C14—H14	0.9300	C51—H51B	0.9700
C14—C15	1.389 (3)	C51—C52	1.512 (4)
C15—H15	0.9300	C52—H52A	0.9700
C16—C17	1.394 (2)	C52—H52B	0.9700
C16—C19	1.481 (2)	C52—C53	1.527 (5)
C17—H17	0.9300	C53—H53A	0.9700
C17—C18	1.381 (2)	C53—H53B	0.9700
C18—C25	1.478 (2)	C53—C54	1.499 (7)
C19—C20	1.383 (3)	C54—H54C	0.9600
C19—C24	1.393 (3)	C54—H54A	0.9600
C20—H20	0.9300	C54—H54B	0.9600
C20—C21	1.398 (3)	C51A—H51C	0.9700
C21—H21	0.9300	C51A—H51D	0.9700
C21—C22	1.367 (3)	C51A—C52A	1.535 (14)
C22—H22	0.9300	C52A—H52C	0.9700
C22—C23	1.378 (3)	C52A—H52D	0.9700
C23—H23	0.9300	C52A—C53A	1.548 (13)
C23—C24	1.383 (3)	C53A—H53C	0.9700
C24—H24	0.9300	C53A—H53D	0.9700
C25—C26	1.392 (2)	C53A—C54A	1.465 (14)
C25—C30	1.397 (2)	C54A—H54F	0.9600
C26—H26	0.9300	C54A—H54D	0.9600
C26—C27	1.387 (3)	C54A—H54E	0.9600
C27—H27	0.9300
S2—Co1—S1	74.746 (16)	N5—C31—C34	123.94 (15)
N1—Co1—S1	101.13 (4)	C32—C31—C34	125.97 (15)
N1—Co1—S2	161.55 (4)	C31—C32—H32	127.1
N1—Co1—N5	82.10 (5)	C33—C32—C31	105.87 (14)
N3—Co1—S1	109.37 (4)	C33—C32—H32	127.1
N3—Co1—S2	108.76 (4)	N6—C33—C32	107.52 (14)
N3—Co1—N1	89.62 (5)	N6—C33—C40	123.86 (14)
N3—Co1—N5	92.96 (5)	C32—C33—C40	128.57 (15)
N5—Co1—S1	157.38 (4)	C35—C34—C31	119.74 (16)
N5—Co1—S2	95.05 (4)	C35—C34—C39	118.66 (17)
C46—S1—Co1	84.51 (6)	C39—C34—C31	121.43 (16)
C46—S2—Co1	84.88 (6)	C34—C35—H35	119.7
N2—N1—Co1	113.93 (9)	C34—C35—C36	120.59 (19)
C1—N1—Co1	136.42 (11)	C36—C35—H35	119.7
C1—N1—N2	106.47 (13)	C35—C36—H36	119.8
N1—N2—B1	120.91 (12)	C37—C36—C35	120.3 (2)
C3—N2—N1	109.72 (12)	C37—C36—H36	119.8
C3—N2—B1	129.02 (13)	C36—C37—H37	120.1
N4—N3—Co1	117.84 (10)	C36—C37—C38	119.74 (18)
C16—N3—Co1	134.87 (11)	C38—C37—H37	120.1
C16—N3—N4	106.88 (13)	C37—C38—H38	119.9
N3—N4—B1	118.44 (12)	C37—C38—C39	120.2 (2)
C18—N4—N3	109.68 (13)	C39—C38—H38	119.9
C18—N4—B1	131.87 (13)	C34—C39—H39	119.7
N6—N5—Co1	114.09 (10)	C38—C39—C34	120.52 (19)
C31—N5—Co1	138.64 (11)	C38—C39—H39	119.7
C31—N5—N6	106.64 (12)	C41—C40—C33	121.71 (15)
N5—N6—B1	120.78 (12)	C45—C40—C33	119.27 (15)
C33—N6—N5	110.09 (13)	C45—C40—C41	119.01 (16)
C33—N6—B1	128.94 (13)	C40—C41—H41	120.0
C46—N7—C47	122.22 (16)	C42—C41—C40	120.03 (17)
C46—N7—C51	121.38 (17)	C42—C41—H41	120.0
C46—N7—C51A	115.0 (3)	C41—C42—H42	119.7
C47—N7—C51	115.75 (17)	C43—C42—C41	120.54 (17)
C47—N7—C51A	113.8 (3)	C43—C42—H42	119.7
N1—C1—C2	110.20 (14)	C42—C43—H43	120.0
N1—C1—C4	122.40 (14)	C42—C43—C44	119.95 (17)
C2—C1—C4	127.33 (15)	C44—C43—H43	120.0
C1—C2—H2	127.2	C43—C44—H44	120.1
C3—C2—C1	105.55 (14)	C43—C44—C45	119.82 (18)
C3—C2—H2	127.2	C45—C44—H44	120.1
N2—C3—C2	108.02 (14)	C40—C45—H45	119.7
N2—C3—C10	123.39 (14)	C44—C45—C40	120.64 (16)
C2—C3—C10	128.52 (15)	C44—C45—H45	119.7
C5—C4—C1	121.37 (15)	S1—C46—S2	115.64 (10)
C5—C4—C9	118.67 (15)	N7—C46—S1	122.51 (14)
C9—C4—C1	119.93 (15)	N7—C46—S2	121.81 (14)
C4—C5—H5	119.6	N7—C47—H47A	108.6
C6—C5—C4	120.82 (16)	N7—C47—H47B	108.6
C6—C5—H5	119.6	N7—C47—C48	114.60 (16)
C5—C6—H6	120.0	H47A—C47—H47B	107.6
C5—C6—C7	120.06 (17)	C48—C47—H47A	108.6
C7—C6—H6	120.0	C48—C47—H47B	108.6
C6—C7—H7	120.2	C47—C48—H48A	108.9
C8—C7—C6	119.58 (16)	C47—C48—H48B	108.9
C8—C7—H7	120.2	H48A—C48—H48B	107.7
C7—C8—H8	119.7	C49—C48—C47	113.36 (16)
C7—C8—C9	120.54 (17)	C49—C48—H48A	108.9
C9—C8—H8	119.7	C49—C48—H48B	108.9
C4—C9—H9	119.8	C48—C49—H49A	108.9
C8—C9—C4	120.33 (17)	C48—C49—H49B	108.9
C8—C9—H9	119.8	H49A—C49—H49B	107.7
C11—C10—C3	118.69 (15)	C50—C49—C48	113.24 (18)
C15—C10—C3	122.17 (16)	C50—C49—H49A	108.9
C15—C10—C11	119.13 (16)	C50—C49—H49B	108.9
C10—C11—H11	120.0	C49—C50—H50A	109.5
C12—C11—C10	119.97 (17)	C49—C50—H50B	109.5
C12—C11—H11	120.0	C49—C50—H50C	109.5
C11—C12—H12	119.8	H50A—C50—H50B	109.5
C13—C12—C11	120.39 (18)	H50A—C50—H50C	109.5
C13—C12—H12	119.8	H50B—C50—H50C	109.5
C12—C13—H13	119.9	N2—B1—H1	110.8 (10)
C12—C13—C14	120.22 (17)	N4—B1—N2	108.59 (13)
C14—C13—H13	119.9	N4—B1—N6	109.61 (13)
C13—C14—H14	120.2	N4—B1—H1	110.5 (10)
C13—C14—C15	119.62 (18)	N6—B1—N2	109.24 (13)
C15—C14—H14	120.2	N6—B1—H1	108.1 (10)
C10—C15—H15	119.7	N7—C51—H51A	109.6
C14—C15—C10	120.63 (17)	N7—C51—H51B	109.6
C14—C15—H15	119.7	N7—C51—C52	110.4 (2)
N3—C16—C17	109.77 (14)	H51A—C51—H51B	108.1
N3—C16—C19	124.93 (14)	C52—C51—H51A	109.6
C17—C16—C19	125.25 (15)	C52—C51—H51B	109.6
C16—C17—H17	126.8	C51—C52—H52A	109.2
C18—C17—C16	106.32 (14)	C51—C52—H52B	109.2
C18—C17—H17	126.8	C51—C52—C53	112.0 (3)
N4—C18—C17	107.34 (14)	H52A—C52—H52B	107.9
N4—C18—C25	125.59 (15)	C53—C52—H52A	109.2
C17—C18—C25	127.05 (15)	C53—C52—H52B	109.2
C20—C19—C16	121.62 (16)	C52—C53—H53A	108.6
C20—C19—C24	119.10 (17)	C52—C53—H53B	108.6
C24—C19—C16	118.87 (16)	H53A—C53—H53B	107.5
C19—C20—H20	120.1	C54—C53—C52	114.8 (4)
C19—C20—C21	119.75 (19)	C54—C53—H53A	108.6
C21—C20—H20	120.1	C54—C53—H53B	108.6
C20—C21—H21	119.8	C53—C54—H54C	109.5
C22—C21—C20	120.48 (19)	C53—C54—H54A	109.5
C22—C21—H21	119.8	C53—C54—H54B	109.5
C21—C22—H22	119.9	H54C—C54—H54A	109.5
C21—C22—C23	120.20 (18)	H54C—C54—H54B	109.5
C23—C22—H22	119.9	H54A—C54—H54B	109.5
C22—C23—H23	120.1	N7—C51A—H51C	111.0
C22—C23—C24	119.86 (19)	N7—C51A—H51D	111.0
C24—C23—H23	120.1	H51C—C51A—H51D	109.0
C19—C24—H24	119.7	C52A—C51A—N7	103.6 (6)
C23—C24—C19	120.58 (18)	C52A—C51A—H51C	111.0
C23—C24—H24	119.7	C52A—C51A—H51D	111.0
C26—C25—C18	123.76 (15)	C51A—C52A—H52C	108.9
C26—C25—C30	118.79 (16)	C51A—C52A—H52D	108.9
C30—C25—C18	117.41 (16)	C51A—C52A—C53A	113.5 (9)
C25—C26—H26	119.8	H52C—C52A—H52D	107.7
C27—C26—C25	120.35 (17)	C53A—C52A—H52C	108.9
C27—C26—H26	119.8	C53A—C52A—H52D	108.9
C26—C27—H27	119.9	C52A—C53A—H53C	110.0
C26—C27—C28	120.19 (19)	C52A—C53A—H53D	110.0
C28—C27—H27	119.9	H53C—C53A—H53D	108.4
C27—C28—H28	120.0	C54A—C53A—C52A	108.4 (10)
C29—C28—C27	119.96 (17)	C54A—C53A—H53C	110.0
C29—C28—H28	120.0	C54A—C53A—H53D	110.0
C28—C29—H29	119.9	C53A—C54A—H54F	109.5
C28—C29—C30	120.11 (18)	C53A—C54A—H54D	109.5
C30—C29—H29	119.9	C53A—C54A—H54E	109.5
C25—C30—H30	119.7	H54F—C54A—H54D	109.5
C29—C30—C25	120.56 (18)	H54F—C54A—H54E	109.5
C29—C30—H30	119.7	H54D—C54A—H54E	109.5
N5—C31—C32	109.88 (14)
Co1—S1—C46—S2	−4.36 (9)	C15—C10—C11—C12	−1.2 (3)
Co1—S1—C46—N7	177.89 (17)	C16—N3—N4—C18	0.86 (17)
Co1—S2—C46—S1	4.38 (9)	C16—N3—N4—B1	−179.75 (13)
Co1—S2—C46—N7	−177.85 (16)	C16—C17—C18—N4	−0.05 (19)
Co1—N1—N2—C3	−161.33 (10)	C16—C17—C18—C25	−178.35 (16)
Co1—N1—N2—B1	12.51 (17)	C16—C19—C20—C21	171.21 (17)
Co1—N1—C1—C2	155.63 (13)	C16—C19—C24—C23	−172.00 (16)
Co1—N1—C1—C4	−27.3 (2)	C17—C16—C19—C20	−93.7 (2)
Co1—N3—N4—C18	−172.90 (10)	C17—C16—C19—C24	78.9 (2)
Co1—N3—N4—B1	6.48 (17)	C17—C18—C25—C26	−133.92 (19)
Co1—N3—C16—C17	171.32 (12)	C17—C18—C25—C30	44.0 (2)
Co1—N3—C16—C19	−11.0 (3)	C18—N4—B1—N2	−125.13 (17)
Co1—N5—N6—C33	171.69 (10)	C18—N4—B1—N6	115.60 (18)
Co1—N5—N6—B1	−13.01 (17)	C18—C25—C26—C27	−179.97 (16)
Co1—N5—C31—C32	−168.66 (12)	C18—C25—C30—C29	−179.55 (17)
Co1—N5—C31—C34	16.3 (3)	C19—C16—C17—C18	−177.03 (16)
N1—N2—C3—C2	−1.21 (18)	C19—C20—C21—C22	0.4 (3)
N1—N2—C3—C10	176.13 (14)	C20—C19—C24—C23	0.8 (3)
N1—N2—B1—N4	−68.23 (17)	C20—C21—C22—C23	1.1 (3)
N1—N2—B1—N6	51.27 (18)	C21—C22—C23—C24	−1.7 (3)
N1—C1—C2—C3	1.24 (19)	C22—C23—C24—C19	0.7 (3)
N1—C1—C4—C5	−42.8 (2)	C24—C19—C20—C21	−1.3 (3)
N1—C1—C4—C9	139.30 (17)	C25—C26—C27—C28	−1.1 (3)
N2—N1—C1—C2	−1.96 (18)	C26—C25—C30—C29	−1.6 (3)
N2—N1—C1—C4	175.07 (14)	C26—C27—C28—C29	−0.6 (3)
N2—C3—C10—C11	−120.61 (18)	C27—C28—C29—C30	1.2 (3)
N2—C3—C10—C15	58.0 (2)	C28—C29—C30—C25	−0.1 (3)
N3—N4—C18—C17	−0.50 (18)	C30—C25—C26—C27	2.2 (3)
N3—N4—C18—C25	177.84 (14)	C31—N5—N6—C33	−0.91 (17)
N3—N4—B1—N2	55.64 (17)	C31—N5—N6—B1	174.40 (13)
N3—N4—B1—N6	−63.63 (17)	C31—C32—C33—N6	0.28 (18)
N3—C16—C17—C18	0.59 (19)	C31—C32—C33—C40	−177.15 (16)
N3—C16—C19—C20	89.0 (2)	C31—C34—C35—C36	−176.06 (18)
N3—C16—C19—C24	−98.4 (2)	C31—C34—C39—C38	175.39 (17)
N4—N3—C16—C17	−0.89 (18)	C32—C31—C34—C35	40.3 (2)
N4—N3—C16—C19	176.74 (15)	C32—C31—C34—C39	−134.85 (19)
N4—C18—C25—C26	48.1 (2)	C32—C33—C40—C41	−127.23 (19)
N4—C18—C25—C30	−134.06 (18)	C32—C33—C40—C45	51.8 (2)
N5—N6—C33—C32	0.38 (17)	C33—N6—B1—N2	123.65 (16)
N5—N6—C33—C40	177.95 (14)	C33—N6—B1—N4	−117.48 (16)
N5—N6—B1—N2	−50.68 (18)	C33—C40—C41—C42	−179.67 (16)
N5—N6—B1—N4	68.19 (17)	C33—C40—C45—C44	179.93 (16)
N5—C31—C32—C33	−0.86 (18)	C34—C31—C32—C33	174.04 (15)
N5—C31—C34—C35	−145.47 (17)	C34—C35—C36—C37	0.6 (3)
N5—C31—C34—C39	39.4 (2)	C35—C34—C39—C38	0.2 (3)
N6—N5—C31—C32	1.08 (17)	C35—C36—C37—C38	0.2 (3)
N6—N5—C31—C34	−173.94 (14)	C36—C37—C38—C39	−0.8 (3)
N6—C33—C40—C41	55.7 (2)	C37—C38—C39—C34	0.6 (3)
N6—C33—C40—C45	−125.29 (17)	C39—C34—C35—C36	−0.8 (3)
N7—C47—C48—C49	−171.71 (17)	C40—C41—C42—C43	−0.5 (3)
N7—C51—C52—C53	177.9 (3)	C41—C40—C45—C44	−1.1 (3)
N7—C51A—C52A—C53A	−178.9 (8)	C41—C42—C43—C44	−0.6 (3)
C1—N1—N2—C3	1.96 (17)	C42—C43—C44—C45	0.9 (3)
C1—N1—N2—B1	175.80 (14)	C43—C44—C45—C40	−0.1 (3)
C1—C2—C3—N2	0.00 (19)	C45—C40—C41—C42	1.3 (3)
C1—C2—C3—C10	−177.16 (16)	C46—N7—C47—C48	−83.4 (2)
C1—C4—C5—C6	−177.94 (15)	C46—N7—C51—C52	97.5 (3)
C1—C4—C9—C8	178.46 (16)	C46—N7—C51A—C52A	−111.6 (6)
C2—C1—C4—C5	133.69 (19)	C47—N7—C46—S1	−1.9 (3)
C2—C1—C4—C9	−44.2 (2)	C47—N7—C46—S2	−179.54 (14)
C2—C3—C10—C11	56.2 (2)	C47—N7—C51—C52	−91.5 (3)
C2—C3—C10—C15	−125.2 (2)	C47—N7—C51A—C52A	100.2 (6)
C3—N2—B1—N4	104.30 (18)	C47—C48—C49—C50	−173.42 (19)
C3—N2—B1—N6	−136.19 (16)	B1—N2—C3—C2	−174.41 (15)
C3—C10—C11—C12	177.43 (16)	B1—N2—C3—C10	2.9 (3)
C3—C10—C15—C14	−178.67 (16)	B1—N4—C18—C17	−179.77 (16)
C4—C1—C2—C3	−175.60 (16)	B1—N4—C18—C25	−1.4 (3)
C4—C5—C6—C7	−0.5 (3)	B1—N6—C33—C32	−174.43 (15)
C5—C4—C9—C8	0.5 (2)	B1—N6—C33—C40	3.1 (2)
C5—C6—C7—C8	0.5 (3)	C51—N7—C46—S1	168.49 (17)
C6—C7—C8—C9	−0.1 (3)	C51—N7—C46—S2	−9.1 (3)
C7—C8—C9—C4	−0.5 (3)	C51—N7—C47—C48	105.7 (2)
C9—C4—C5—C6	0.0 (3)	C51—C52—C53—C54	66.4 (5)
C10—C11—C12—C13	1.4 (3)	C51A—N7—C46—S1	−147.1 (4)
C11—C10—C15—C14	−0.1 (3)	C51A—N7—C46—S2	35.2 (4)
C11—C12—C13—C14	−0.4 (3)	C51A—N7—C47—C48	62.2 (4)
C12—C13—C14—C15	−0.9 (3)	C51A—C52A—C53A—C54A	−59.9 (16)
C13—C14—C15—C10	1.1 (3)