The crystal structures of iron and cobalt pyridine (py)–sulfates, [Fe(SO₄)(py)₄]_n and [Co₃(SO₄)₃(py)₁₁]_n

The crystal structures of two first-row transition metal (Fe and Co) pyridine–sulfate complexes are presented. The compounds demonstrate infinite chains of metal pyridine units connected by bridging sulfate anions.

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.003 Å
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.021
• wR factor = 0.057
• Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Datablock: 1


Alert level C
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         S1 Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (II)      .       1.99 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          3 Note
PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by .          1 Units
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   2 ALERT type 5 Informative message, check




Datablock: 2


Alert level B
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min).         16 Note

Alert level C
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.89 Note
PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         O5 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C27 Check
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C52 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         S2 Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co3      --O1_a      .        5.4 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co3      --O4_a      .        5.5 s.u.
PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (II)      .       1.72 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Co2       (II)      .       1.69 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Co3       (II)      .       1.79 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         21 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          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
   1 ALERT level B = A potentially serious problem, consider carefully
   6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

---

Computing details

For both structures, data collection: APEX3 (Bruker 2016); cell refinement: SAINT (Bruker 2016); data reduction: SAINT (Bruker 2016). Program(s) used to solve structure: SHELXS97 (Sheldrick 2008) for (1); SHELXS (Sheldrick, 2008) for (2). For both structures, program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al. 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al. 2009) and publCIF (Westrip 2010).

catena-Poly[[tetrakis(pyridine-κN)iron(II)]-µ-sulfato-κ²O:O'] (1)

Crystal data

[Fe(SO4)(C5H5N)4]	F(000) = 968
Mr = 468.31	Dx = 1.548 Mg m^−3
Monoclinic, I2/a	Mo Kα radiation, λ = 0.71073 Å
a = 11.8259 (10) Å	Cell parameters from 9914 reflections
b = 10.0847 (9) Å	θ = 3.3–25.7°
c = 17.264 (2) Å	µ = 0.89 mm^−1
β = 102.569 (2)°	T = 200 K
V = 2009.6 (3) Å^3	Block, yellow
Z = 4	0.28 × 0.20 × 0.20 mm

Data collection

Bruker D8 Venture CMOS diffractometer	1760 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.029
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.8°, θmin = 3.4°
Tmin = 0.397, Tmax = 0.429	h = −14→14
25476 measured reflections	k = −12→12
1917 independent reflections	l = −21→21

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.021	w = 1/[σ^2(Fo^2) + (0.0262P)^2 + 2.244P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.057	(Δ/σ)max < 0.001
S = 1.08	Δρmax = 0.30 e Å^−3
1917 reflections	Δρmin = −0.34 e Å^−3
139 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0097 (5)

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
Fe1	0.0000	0.0000	0.0000	0.01564 (11)
S1	−0.2500	0.18552 (4)	0.0000	0.01372 (13)
O1	−0.15276 (9)	0.09746 (12)	−0.00709 (6)	0.0304 (3)
O2	−0.21834 (10)	0.26521 (11)	0.07151 (6)	0.0312 (3)
N1	0.09921 (11)	0.18297 (13)	0.04513 (7)	0.0243 (3)
N2	−0.01093 (10)	0.05257 (12)	−0.12846 (7)	0.0199 (3)
C1	0.07094 (15)	0.30220 (16)	0.01393 (10)	0.0325 (4)
H1	0.0058	0.3090	−0.0292	0.039*
C2	0.13082 (16)	0.41650 (18)	0.04065 (12)	0.0402 (4)
H2	0.1083	0.4992	0.0157	0.048*
C3	0.22374 (16)	0.40865 (19)	0.10405 (12)	0.0420 (5)
H3	0.2659	0.4859	0.1244	0.050*
C4	0.25409 (16)	0.2869 (2)	0.13723 (12)	0.0475 (5)
H4	0.3179	0.2783	0.1811	0.057*
C5	0.19076 (15)	0.17686 (19)	0.10608 (11)	0.0379 (4)
H5	0.2133	0.0927	0.1291	0.045*
C6	0.05695 (14)	−0.00921 (16)	−0.16947 (9)	0.0275 (3)
H6	0.1106	−0.0731	−0.1428	0.033*
C7	0.05294 (16)	0.01520 (18)	−0.24882 (10)	0.0345 (4)
H7	0.1040	−0.0299	−0.2754	0.041*
C8	−0.02595 (14)	0.10558 (17)	−0.28899 (9)	0.0294 (4)
H8	−0.0300	0.1247	−0.3434	0.035*
C9	−0.09860 (13)	0.16721 (16)	−0.24801 (9)	0.0272 (3)
H9	−0.1554	0.2283	−0.2742	0.033*
C10	−0.08829 (13)	0.13950 (16)	−0.16846 (9)	0.0246 (3)
H10	−0.1382	0.1840	−0.1407	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01379 (16)	0.01886 (17)	0.01416 (16)	0.00346 (10)	0.00276 (10)	0.00193 (10)
S1	0.0124 (2)	0.0146 (2)	0.0134 (2)	0.000	0.00103 (16)	0.000
O1	0.0231 (5)	0.0433 (7)	0.0258 (6)	0.0165 (5)	0.0076 (4)	0.0056 (5)
O2	0.0420 (7)	0.0278 (6)	0.0226 (6)	−0.0088 (5)	0.0044 (5)	−0.0103 (5)
N1	0.0237 (6)	0.0255 (7)	0.0239 (6)	−0.0013 (5)	0.0055 (5)	−0.0004 (5)
N2	0.0197 (6)	0.0235 (6)	0.0161 (6)	0.0005 (5)	0.0028 (5)	0.0025 (5)
C1	0.0359 (9)	0.0277 (8)	0.0322 (9)	0.0002 (7)	0.0041 (7)	0.0004 (7)
C2	0.0438 (10)	0.0269 (9)	0.0521 (11)	−0.0027 (8)	0.0153 (9)	−0.0021 (8)
C3	0.0366 (10)	0.0388 (10)	0.0535 (11)	−0.0148 (8)	0.0160 (9)	−0.0156 (9)
C4	0.0338 (9)	0.0563 (12)	0.0461 (11)	−0.0157 (9)	−0.0049 (8)	−0.0033 (10)
C5	0.0300 (9)	0.0379 (10)	0.0405 (10)	−0.0064 (7)	−0.0036 (7)	0.0059 (8)
C6	0.0299 (8)	0.0322 (9)	0.0206 (8)	0.0098 (6)	0.0058 (6)	0.0053 (6)
C7	0.0424 (10)	0.0416 (10)	0.0228 (8)	0.0132 (8)	0.0142 (7)	0.0034 (7)
C8	0.0350 (8)	0.0367 (9)	0.0161 (7)	0.0005 (7)	0.0049 (6)	0.0061 (6)
C9	0.0251 (7)	0.0326 (8)	0.0221 (8)	0.0038 (6)	0.0013 (6)	0.0087 (6)
C10	0.0231 (7)	0.0298 (8)	0.0213 (7)	0.0042 (6)	0.0057 (6)	0.0038 (6)

Geometric parameters (Å, º)

Fe1—O1	2.0367 (10)	C2—H2	0.9500
Fe1—O1^i	2.0367 (10)	C2—C3	1.374 (3)
Fe1—N1	2.2339 (13)	C3—H3	0.9500
Fe1—N1^i	2.2339 (13)	C3—C4	1.369 (3)
Fe1—N2^i	2.2564 (12)	C4—H4	0.9500
Fe1—N2	2.2563 (12)	C4—C5	1.381 (3)
S1—O1	1.4790 (10)	C5—H5	0.9500
S1—O1^ii	1.4790 (10)	C6—H6	0.9500
S1—O2^ii	1.4522 (10)	C6—C7	1.382 (2)
S1—O2	1.4522 (10)	C7—H7	0.9500
N1—C1	1.330 (2)	C7—C8	1.379 (2)
N1—C5	1.337 (2)	C8—H8	0.9500
N2—C6	1.335 (2)	C8—C9	1.375 (2)
N2—C10	1.3445 (19)	C9—H9	0.9500
C1—H1	0.9500	C9—C10	1.381 (2)
C1—C2	1.379 (2)	C10—H10	0.9500
O1—Fe1—O1^i	180.0	N1—C1—C2	123.70 (16)
O1—Fe1—N1	90.80 (5)	C2—C1—H1	118.2
O1—Fe1—N1^i	89.20 (5)	C1—C2—H2	120.6
O1^i—Fe1—N1	89.20 (5)	C3—C2—C1	118.81 (17)
O1^i—Fe1—N1^i	90.80 (5)	C3—C2—H2	120.6
O1^i—Fe1—N2	91.88 (4)	C2—C3—H3	120.8
O1^i—Fe1—N2^i	88.12 (4)	C4—C3—C2	118.44 (17)
O1—Fe1—N2^i	91.88 (4)	C4—C3—H3	120.8
O1—Fe1—N2	88.12 (4)	C3—C4—H4	120.4
N1^i—Fe1—N1	180.0	C3—C4—C5	119.16 (17)
N1—Fe1—N2	93.56 (4)	C5—C4—H4	120.4
N1—Fe1—N2^i	86.44 (4)	N1—C5—C4	123.17 (17)
N1^i—Fe1—N2^i	93.56 (4)	N1—C5—H5	118.4
N1^i—Fe1—N2	86.44 (4)	C4—C5—H5	118.4
N2—Fe1—N2^i	180.0	N2—C6—H6	118.4
O1^ii—S1—O1	106.19 (10)	N2—C6—C7	123.21 (14)
O2^ii—S1—O1^ii	109.96 (6)	C7—C6—H6	118.4
O2—S1—O1^ii	108.86 (6)	C6—C7—H7	120.3
O2^ii—S1—O1	108.86 (6)	C8—C7—C6	119.32 (15)
O2—S1—O1	109.96 (6)	C8—C7—H7	120.3
O2—S1—O2^ii	112.81 (10)	C7—C8—H8	121.0
S1—O1—Fe1	168.60 (8)	C9—C8—C7	118.06 (14)
C1—N1—Fe1	122.61 (10)	C9—C8—H8	121.0
C1—N1—C5	116.71 (14)	C8—C9—H9	120.3
C5—N1—Fe1	120.69 (11)	C8—C9—C10	119.39 (14)
C6—N2—Fe1	119.95 (10)	C10—C9—H9	120.3
C6—N2—C10	116.91 (12)	N2—C10—C9	123.08 (14)
C10—N2—Fe1	123.03 (10)	N2—C10—H10	118.5
N1—C1—H1	118.2	C9—C10—H10	118.5
Fe1—N1—C1—C2	−179.92 (13)	C1—C2—C3—C4	1.1 (3)
Fe1—N1—C5—C4	−178.92 (15)	C2—C3—C4—C5	0.0 (3)
Fe1—N2—C6—C7	178.23 (13)	C3—C4—C5—N1	−0.9 (3)
Fe1—N2—C10—C9	−176.94 (12)	C5—N1—C1—C2	0.5 (3)
O1^ii—S1—O1—Fe1	−132.1 (4)	C6—N2—C10—C9	−0.7 (2)
O2^ii—S1—O1—Fe1	109.5 (4)	C6—C7—C8—C9	−0.6 (3)
O2—S1—O1—Fe1	−14.5 (4)	C7—C8—C9—C10	1.7 (2)
N1—C1—C2—C3	−1.4 (3)	C8—C9—C10—N2	−1.0 (2)
N2—C6—C7—C8	−1.3 (3)	C10—N2—C6—C7	1.9 (2)
C1—N1—C5—C4	0.7 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C6—H6···O2^i	0.95	2.49	3.4296 (19)	169
C10—H10···O2^ii	0.95	2.42	3.3621 (19)	171

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

catena-Poly[[tetrakis(pyridine-κN)cobalt(II)]-µ-sulfato-κ²O:O'-[tetrakis(pyridine-κN)cobalt(II)]-µ-sulfato-κ³O,O':O''-[tris(pyridine-κN)cobalt(II)]-µ-sulfato-κ²O:O'] (2)

Crystal data

[Co3(SO4)3(C5H5N)11]	Dx = 1.571 Mg m^−3
Mr = 1335.07	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9746 reflections
a = 9.4583 (5) Å	θ = 3.1–25.7°
b = 18.0344 (12) Å	µ = 1.06 mm^−1
c = 33.088 (2) Å	T = 200 K
V = 5644.0 (6) Å^3	Block, pink
Z = 4	0.24 × 0.22 × 0.20 mm
F(000) = 2748

Data collection

Bruker D8 Venture CMOS diffractometer	9925 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.037
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.8°, θmin = 3.1°
Tmin = 0.394, Tmax = 0.429	h = −11→11
80759 measured reflections	k = −21→22
10744 independent reflections	l = −40→40

Refinement

Refinement on F^2	H-atom parameters constrained
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.022P)^2 + 1.8031P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.024	(Δ/σ)max = 0.002
wR(F^2) = 0.052	Δρmax = 0.27 e Å^−3
S = 1.04	Δρmin = −0.25 e Å^−3
10744 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
758 parameters	Extinction coefficient: 0.00161 (11)
0 restraints	Absolute structure: Flack x determined using 4178 quotients [(I^+)-(I^-)]/[(I^+)+(I^-)] (Parsons et al, 2013)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.003 (3)
Hydrogen site location: inferred from neighbouring sites

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
Co1	0.16718 (4)	0.54403 (2)	0.83580 (2)	0.01623 (9)
Co2	0.35870 (4)	0.54710 (2)	0.66144 (2)	0.01621 (9)
Co3	0.59070 (4)	0.50833 (2)	0.49027 (2)	0.01955 (10)
S1	0.03819 (7)	0.45007 (4)	0.91956 (2)	0.01798 (15)
S2	0.29926 (8)	0.63760 (4)	0.75389 (2)	0.01700 (15)
S3	0.46950 (8)	0.44201 (4)	0.57942 (2)	0.01900 (16)
O1	0.1088 (2)	0.47648 (12)	0.95686 (5)	0.0251 (5)
O2	0.0608 (2)	0.50429 (12)	0.88685 (6)	0.0285 (5)
O3	0.0860 (3)	0.37748 (12)	0.90752 (7)	0.0370 (6)
O4	−0.1154 (2)	0.44982 (13)	0.93000 (6)	0.0272 (5)
O5	0.2544 (2)	0.58060 (13)	0.78285 (7)	0.0338 (6)
O6	0.3026 (2)	0.60190 (13)	0.71364 (6)	0.0301 (5)
O7	0.4410 (3)	0.66160 (15)	0.76463 (7)	0.0438 (7)
O8	0.2016 (3)	0.69844 (14)	0.75349 (8)	0.0482 (7)
O9	0.4003 (2)	0.49617 (11)	0.60684 (5)	0.0240 (5)
O10	0.4761 (2)	0.47822 (12)	0.53920 (6)	0.0319 (5)
O11	0.6112 (2)	0.42540 (12)	0.59372 (7)	0.0322 (5)
O12	0.3821 (3)	0.37572 (12)	0.57694 (7)	0.0378 (6)
N1	0.2390 (3)	0.63476 (14)	0.87321 (7)	0.0200 (5)
N2	0.3685 (2)	0.49064 (14)	0.84860 (7)	0.0215 (5)
N3	0.1051 (2)	0.44662 (13)	0.80158 (6)	0.0195 (5)
N4	−0.0243 (3)	0.60258 (14)	0.82167 (7)	0.0239 (6)
N5	0.4720 (2)	0.46432 (14)	0.69517 (7)	0.0214 (5)
N6	0.5501 (3)	0.61413 (14)	0.65736 (8)	0.0241 (6)
N7	0.2377 (3)	0.62948 (14)	0.62718 (7)	0.0204 (5)
N8	0.1580 (2)	0.48519 (14)	0.66427 (7)	0.0221 (5)
N9	0.6037 (3)	0.39214 (14)	0.47104 (7)	0.0261 (6)
N10	0.8148 (3)	0.50203 (14)	0.50131 (6)	0.0237 (6)
N11	0.5986 (3)	0.62212 (14)	0.51336 (7)	0.0259 (6)
C1	0.2806 (3)	0.62099 (18)	0.91129 (9)	0.0277 (7)
H1	0.2668	0.5726	0.9219	0.033*
C2	0.3421 (4)	0.67357 (19)	0.93563 (10)	0.0367 (9)
H2	0.3717	0.6612	0.9622	0.044*
C3	0.3605 (4)	0.74465 (18)	0.92107 (10)	0.0353 (8)
H3	0.4024	0.7820	0.9374	0.042*
C4	0.3165 (4)	0.76014 (18)	0.88237 (10)	0.0314 (8)
H4	0.3270	0.8086	0.8716	0.038*
C5	0.2569 (3)	0.70427 (17)	0.85935 (9)	0.0251 (7)
H5	0.2273	0.7155	0.8326	0.030*
C6	0.3782 (3)	0.41984 (17)	0.86044 (9)	0.0247 (7)
H6	0.2941	0.3913	0.8627	0.030*
C7	0.5059 (3)	0.38681 (19)	0.86950 (10)	0.0327 (8)
H7	0.5095	0.3359	0.8767	0.039*
C8	0.6277 (3)	0.4281 (2)	0.86801 (9)	0.0316 (8)
H8	0.7161	0.4069	0.8753	0.038*
C9	0.6188 (3)	0.50081 (19)	0.85578 (10)	0.0335 (8)
H9	0.7012	0.5308	0.8543	0.040*
C10	0.4884 (3)	0.52946 (18)	0.84573 (10)	0.0291 (8)
H10	0.4836	0.5792	0.8363	0.035*
C11	−0.0126 (3)	0.40794 (18)	0.80984 (9)	0.0263 (7)
H11	−0.0724	0.4248	0.8310	0.032*
C12	−0.0507 (4)	0.34498 (19)	0.78909 (10)	0.0321 (8)
H12	−0.1350	0.3193	0.7960	0.038*
C13	0.0338 (4)	0.31956 (18)	0.75843 (10)	0.0337 (8)
H13	0.0092	0.2762	0.7437	0.040*
C14	0.1552 (4)	0.35841 (18)	0.74950 (10)	0.0346 (8)
H14	0.2164	0.3420	0.7286	0.041*
C15	0.1867 (3)	0.42136 (18)	0.77132 (9)	0.0275 (7)
H15	0.2700	0.4481	0.7647	0.033*
C16	−0.0909 (3)	0.64654 (18)	0.84787 (10)	0.0339 (8)
H16	−0.0548	0.6504	0.8746	0.041*
C17	−0.2093 (4)	0.6865 (2)	0.83787 (15)	0.0514 (11)
H17	−0.2526	0.7182	0.8572	0.062*
C18	−0.2643 (4)	0.6801 (2)	0.79988 (15)	0.0534 (12)
H18	−0.3472	0.7065	0.7925	0.064*
C19	−0.1976 (4)	0.6347 (2)	0.77261 (12)	0.0461 (10)
H19	−0.2341	0.6289	0.7461	0.055*
C20	−0.0775 (4)	0.59795 (19)	0.78418 (10)	0.0332 (8)
H20	−0.0301	0.5679	0.7649	0.040*
C21	0.5379 (3)	0.48265 (18)	0.72972 (9)	0.0272 (7)
H21	0.5375	0.5331	0.7380	0.033*
C22	0.6060 (4)	0.4314 (2)	0.75364 (10)	0.0378 (9)
H22	0.6533	0.4466	0.7776	0.045*
C23	0.6049 (4)	0.3573 (2)	0.74234 (10)	0.0392 (9)
H23	0.6494	0.3208	0.7586	0.047*
C24	0.5380 (3)	0.33802 (19)	0.70710 (10)	0.0299 (7)
H24	0.5356	0.2877	0.6986	0.036*
C25	0.4744 (3)	0.39224 (17)	0.68426 (9)	0.0246 (7)
H25	0.4301	0.3783	0.6596	0.029*
C26	0.6599 (4)	0.5926 (2)	0.63510 (12)	0.0460 (10)
H26	0.6565	0.5456	0.6221	0.055*
C27	0.7784 (4)	0.6362 (3)	0.63026 (17)	0.0759 (16)
H27	0.8545	0.6194	0.6140	0.091*
C28	0.7863 (4)	0.7039 (3)	0.64894 (16)	0.0666 (14)
H28	0.8664	0.7350	0.6454	0.080*
C29	0.6767 (4)	0.7253 (2)	0.67265 (11)	0.0404 (9)
H29	0.6801	0.7712	0.6868	0.048*
C30	0.5605 (4)	0.67976 (18)	0.67597 (9)	0.0292 (8)
H30	0.4838	0.6957	0.6923	0.035*
C31	0.2091 (3)	0.69806 (18)	0.64044 (10)	0.0275 (7)
H31	0.2413	0.7119	0.6666	0.033*
C32	0.1354 (4)	0.74964 (18)	0.61799 (10)	0.0305 (8)
H32	0.1195	0.7981	0.6283	0.037*
C33	0.0852 (4)	0.72998 (19)	0.58052 (10)	0.0347 (8)
H33	0.0337	0.7644	0.5645	0.042*
C34	0.1113 (4)	0.65970 (19)	0.56676 (10)	0.0365 (9)
H34	0.0770	0.6445	0.5411	0.044*
C35	0.1877 (3)	0.61102 (17)	0.59052 (9)	0.0273 (7)
H35	0.2056	0.5625	0.5805	0.033*
C36	0.0511 (3)	0.5147 (2)	0.68519 (10)	0.0351 (8)
H36	0.0665	0.5600	0.6991	0.042*
C37	−0.0802 (4)	0.4823 (2)	0.68751 (12)	0.0514 (11)
H37	−0.1537	0.5053	0.7025	0.062*
C38	−0.1037 (4)	0.4168 (3)	0.66800 (13)	0.0596 (12)
H38	−0.1936	0.3935	0.6693	0.072*
C39	0.0050 (4)	0.3849 (2)	0.64635 (11)	0.0459 (10)
H39	−0.0083	0.3391	0.6327	0.055*
C40	0.1339 (4)	0.42110 (18)	0.64486 (9)	0.0287 (7)
H40	0.2082	0.3997	0.6295	0.034*
C41	0.4994 (4)	0.34518 (19)	0.47977 (10)	0.0345 (8)
H41	0.4166	0.3641	0.4924	0.041*
C42	0.5062 (5)	0.2702 (2)	0.47129 (11)	0.0497 (11)
H42	0.4282	0.2388	0.4771	0.060*
C43	0.6272 (5)	0.2417 (2)	0.45436 (11)	0.0486 (11)
H43	0.6355	0.1901	0.4491	0.058*
C44	0.7343 (4)	0.2886 (2)	0.44538 (12)	0.0508 (11)
H44	0.8193	0.2704	0.4337	0.061*
C45	0.7180 (4)	0.3632 (2)	0.45343 (11)	0.0404 (9)
H45	0.7925	0.3958	0.4460	0.048*
C46	0.8681 (3)	0.47053 (18)	0.53457 (9)	0.0284 (7)
H46	0.8053	0.4534	0.5549	0.034*
C47	1.0131 (4)	0.4622 (2)	0.54019 (10)	0.0342 (8)
H47	1.0481	0.4399	0.5642	0.041*
C48	1.1055 (3)	0.48622 (18)	0.51078 (10)	0.0327 (7)
H48	1.2046	0.4803	0.5141	0.039*
C49	1.0512 (3)	0.51890 (18)	0.47664 (10)	0.0313 (8)
H49	1.1119	0.5365	0.4559	0.038*
C50	0.9062 (3)	0.52552 (18)	0.47324 (9)	0.0284 (7)
H50	0.8692	0.5481	0.4496	0.034*
C51	0.5073 (4)	0.6448 (2)	0.54108 (12)	0.0498 (11)
H51	0.4341	0.6119	0.5491	0.060*
C52	0.5136 (6)	0.7137 (2)	0.55876 (15)	0.0772 (17)
H52	0.4435	0.7285	0.5777	0.093*
C53	0.6227 (6)	0.7613 (2)	0.54885 (12)	0.0583 (13)
H53	0.6318	0.8082	0.5616	0.070*
C54	0.7162 (4)	0.7388 (2)	0.52031 (12)	0.0491 (10)
H54	0.7921	0.7700	0.5123	0.059*
C55	0.6991 (4)	0.6698 (2)	0.50314 (12)	0.0434 (10)
H55	0.7637	0.6555	0.4826	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.01839 (19)	0.01621 (19)	0.01408 (18)	−0.00176 (16)	−0.00010 (15)	0.00116 (16)
Co2	0.01785 (19)	0.01691 (19)	0.01386 (18)	−0.00072 (16)	0.00057 (15)	−0.00016 (16)
Co3	0.0178 (2)	0.0255 (2)	0.01525 (18)	0.00081 (17)	−0.00025 (16)	−0.00245 (17)
S1	0.0193 (3)	0.0192 (4)	0.0154 (3)	−0.0044 (3)	0.0025 (3)	0.0003 (3)
S2	0.0219 (4)	0.0145 (4)	0.0146 (3)	−0.0009 (3)	0.0017 (3)	−0.0001 (3)
S3	0.0236 (4)	0.0161 (4)	0.0173 (3)	0.0024 (3)	0.0040 (3)	−0.0007 (3)
O1	0.0216 (11)	0.0362 (13)	0.0174 (10)	−0.0044 (9)	−0.0017 (8)	−0.0007 (9)
O2	0.0389 (13)	0.0287 (12)	0.0178 (10)	−0.0071 (10)	0.0072 (9)	0.0035 (9)
O3	0.0491 (15)	0.0185 (12)	0.0435 (14)	−0.0039 (11)	0.0156 (12)	−0.0039 (10)
O4	0.0182 (10)	0.0429 (13)	0.0206 (10)	−0.0075 (10)	0.0001 (8)	0.0025 (10)
O5	0.0458 (14)	0.0314 (13)	0.0242 (12)	−0.0068 (11)	0.0087 (11)	0.0073 (10)
O6	0.0324 (13)	0.0421 (14)	0.0158 (11)	−0.0048 (11)	0.0037 (10)	−0.0078 (10)
O7	0.0341 (14)	0.0550 (17)	0.0421 (14)	−0.0208 (12)	−0.0071 (11)	−0.0067 (12)
O8	0.0581 (17)	0.0342 (15)	0.0523 (16)	0.0260 (13)	−0.0034 (14)	0.0000 (12)
O9	0.0280 (11)	0.0260 (11)	0.0180 (10)	0.0058 (10)	0.0039 (9)	−0.0049 (9)
O10	0.0434 (14)	0.0348 (13)	0.0175 (10)	0.0042 (11)	0.0066 (10)	0.0029 (9)
O11	0.0267 (12)	0.0316 (13)	0.0382 (13)	0.0100 (10)	0.0007 (10)	0.0059 (10)
O12	0.0412 (14)	0.0225 (12)	0.0498 (15)	−0.0100 (11)	0.0106 (12)	−0.0075 (11)
N1	0.0238 (13)	0.0187 (14)	0.0176 (12)	−0.0009 (11)	−0.0012 (10)	−0.0002 (10)
N2	0.0211 (13)	0.0222 (14)	0.0213 (12)	−0.0010 (11)	−0.0011 (10)	0.0019 (11)
N3	0.0198 (12)	0.0213 (13)	0.0173 (12)	−0.0034 (11)	−0.0004 (10)	0.0018 (10)
N4	0.0220 (13)	0.0260 (14)	0.0237 (13)	0.0003 (11)	−0.0003 (11)	0.0045 (11)
N5	0.0201 (12)	0.0236 (14)	0.0204 (12)	0.0013 (11)	0.0026 (10)	0.0017 (11)
N6	0.0222 (13)	0.0240 (14)	0.0260 (14)	−0.0006 (11)	0.0009 (11)	0.0018 (11)
N7	0.0228 (13)	0.0200 (14)	0.0183 (12)	0.0006 (11)	0.0008 (10)	−0.0013 (11)
N8	0.0206 (12)	0.0282 (13)	0.0176 (12)	−0.0031 (11)	0.0011 (11)	0.0023 (11)
N9	0.0283 (15)	0.0284 (15)	0.0216 (13)	0.0033 (12)	−0.0022 (12)	−0.0044 (11)
N10	0.0212 (13)	0.0293 (15)	0.0206 (13)	0.0012 (12)	−0.0004 (10)	−0.0041 (11)
N11	0.0276 (14)	0.0274 (14)	0.0226 (13)	0.0008 (12)	−0.0024 (12)	−0.0040 (11)
C1	0.0362 (19)	0.0236 (18)	0.0233 (17)	−0.0070 (14)	−0.0050 (14)	0.0038 (13)
C2	0.059 (2)	0.0288 (19)	0.0226 (17)	−0.0110 (18)	−0.0122 (17)	0.0026 (14)
C3	0.047 (2)	0.0271 (18)	0.0312 (18)	−0.0119 (16)	−0.0056 (17)	−0.0073 (15)
C4	0.044 (2)	0.0186 (17)	0.0314 (18)	−0.0058 (15)	−0.0009 (16)	0.0024 (14)
C5	0.0349 (19)	0.0214 (17)	0.0188 (15)	−0.0002 (14)	−0.0005 (14)	0.0032 (13)
C6	0.0250 (17)	0.0257 (17)	0.0233 (16)	−0.0018 (14)	0.0011 (13)	0.0027 (13)
C7	0.033 (2)	0.033 (2)	0.0329 (18)	0.0071 (15)	−0.0017 (15)	0.0094 (15)
C8	0.0220 (17)	0.049 (2)	0.0235 (16)	0.0096 (15)	−0.0019 (13)	−0.0001 (15)
C9	0.0239 (17)	0.038 (2)	0.0389 (18)	−0.0030 (16)	0.0005 (14)	−0.0079 (17)
C10	0.0228 (16)	0.0256 (18)	0.0389 (19)	−0.0038 (13)	0.0001 (14)	−0.0007 (14)
C11	0.0250 (17)	0.0346 (19)	0.0194 (16)	−0.0085 (15)	0.0023 (13)	0.0023 (14)
C12	0.0340 (19)	0.0356 (19)	0.0266 (17)	−0.0197 (16)	−0.0054 (15)	0.0062 (15)
C13	0.046 (2)	0.0236 (18)	0.0316 (19)	−0.0086 (16)	−0.0084 (16)	−0.0037 (15)
C14	0.036 (2)	0.0309 (19)	0.0365 (19)	0.0010 (16)	0.0083 (16)	−0.0098 (16)
C15	0.0245 (17)	0.0280 (18)	0.0300 (17)	−0.0055 (14)	0.0056 (14)	−0.0024 (14)
C16	0.0283 (17)	0.0319 (19)	0.041 (2)	0.0016 (15)	−0.0030 (16)	−0.0074 (15)
C17	0.035 (2)	0.041 (2)	0.078 (3)	0.0103 (18)	0.000 (2)	−0.013 (2)
C18	0.029 (2)	0.035 (2)	0.096 (4)	0.0067 (18)	−0.020 (2)	0.007 (2)
C19	0.040 (2)	0.044 (2)	0.054 (2)	−0.0050 (19)	−0.0229 (19)	0.011 (2)
C20	0.036 (2)	0.035 (2)	0.0289 (18)	0.0015 (16)	−0.0069 (16)	0.0031 (15)
C21	0.0260 (16)	0.0309 (18)	0.0247 (16)	0.0031 (14)	−0.0028 (13)	−0.0050 (14)
C22	0.037 (2)	0.044 (2)	0.0316 (18)	0.0133 (17)	−0.0107 (16)	−0.0010 (16)
C23	0.036 (2)	0.043 (2)	0.038 (2)	0.0116 (17)	−0.0038 (17)	0.0130 (17)
C24	0.0290 (17)	0.0253 (17)	0.0356 (19)	0.0024 (14)	0.0039 (15)	0.0066 (14)
C25	0.0251 (16)	0.0220 (17)	0.0266 (17)	−0.0004 (14)	0.0005 (14)	0.0012 (13)
C26	0.029 (2)	0.040 (2)	0.070 (3)	−0.0032 (17)	0.0128 (19)	−0.016 (2)
C27	0.029 (2)	0.071 (3)	0.128 (5)	−0.017 (2)	0.033 (3)	−0.032 (3)
C28	0.032 (2)	0.057 (3)	0.111 (4)	−0.026 (2)	0.011 (2)	−0.016 (3)
C29	0.040 (2)	0.033 (2)	0.048 (2)	−0.0149 (17)	−0.0048 (18)	0.0003 (17)
C30	0.0346 (19)	0.0310 (19)	0.0219 (16)	−0.0068 (15)	0.0025 (14)	0.0027 (14)
C31	0.0317 (18)	0.0255 (18)	0.0252 (17)	0.0037 (14)	−0.0032 (14)	−0.0040 (14)
C32	0.0358 (19)	0.0222 (17)	0.0336 (18)	0.0070 (15)	0.0044 (15)	−0.0003 (14)
C33	0.040 (2)	0.0322 (19)	0.0314 (18)	0.0139 (16)	−0.0049 (16)	0.0061 (15)
C34	0.048 (2)	0.037 (2)	0.0249 (17)	0.0148 (18)	−0.0113 (16)	−0.0048 (15)
C35	0.0346 (18)	0.0221 (17)	0.0250 (16)	0.0038 (14)	−0.0043 (14)	−0.0048 (13)
C36	0.0277 (18)	0.043 (2)	0.0343 (18)	−0.0035 (16)	0.0055 (14)	−0.0097 (16)
C37	0.0241 (18)	0.078 (3)	0.053 (2)	−0.013 (2)	0.0101 (17)	−0.024 (2)
C38	0.034 (2)	0.086 (3)	0.059 (3)	−0.032 (2)	0.011 (2)	−0.024 (2)
C39	0.044 (2)	0.054 (3)	0.039 (2)	−0.026 (2)	0.0069 (18)	−0.0106 (18)
C40	0.0304 (18)	0.0351 (19)	0.0204 (15)	−0.0062 (15)	−0.0003 (13)	−0.0022 (14)
C41	0.041 (2)	0.035 (2)	0.0282 (18)	−0.0023 (16)	0.0024 (15)	−0.0058 (15)
C42	0.074 (3)	0.035 (2)	0.040 (2)	−0.013 (2)	0.006 (2)	−0.0027 (17)
C43	0.080 (3)	0.028 (2)	0.038 (2)	0.012 (2)	−0.011 (2)	−0.0060 (17)
C44	0.046 (2)	0.052 (3)	0.054 (3)	0.022 (2)	−0.007 (2)	−0.026 (2)
C45	0.031 (2)	0.043 (2)	0.047 (2)	0.0008 (17)	0.0022 (17)	−0.0170 (18)
C46	0.0286 (17)	0.0326 (19)	0.0240 (16)	−0.0002 (14)	−0.0007 (13)	0.0005 (14)
C47	0.0332 (19)	0.040 (2)	0.0292 (17)	0.0062 (16)	−0.0115 (14)	0.0012 (16)
C48	0.0156 (15)	0.0395 (19)	0.0430 (18)	0.0033 (14)	−0.0039 (15)	−0.0142 (17)
C49	0.0251 (17)	0.0345 (19)	0.0342 (18)	−0.0025 (14)	0.0066 (14)	−0.0082 (15)
C50	0.0247 (16)	0.037 (2)	0.0234 (15)	0.0021 (14)	0.0023 (14)	−0.0006 (13)
C51	0.057 (3)	0.037 (2)	0.055 (2)	−0.006 (2)	0.028 (2)	−0.0115 (19)
C52	0.118 (4)	0.039 (3)	0.075 (3)	−0.012 (3)	0.059 (3)	−0.022 (2)
C53	0.103 (4)	0.029 (2)	0.042 (2)	−0.012 (2)	0.012 (3)	−0.0094 (18)
C54	0.053 (2)	0.033 (2)	0.062 (3)	−0.0096 (18)	0.002 (2)	0.005 (2)
C55	0.045 (2)	0.036 (2)	0.049 (2)	−0.0020 (18)	0.0167 (18)	−0.0037 (17)

Geometric parameters (Å, º)

Co1—O2	2.0924 (19)	C13—H13	0.9500
Co1—O5	2.046 (2)	C13—C14	1.377 (5)
Co1—N1	2.161 (2)	C14—H14	0.9500
Co1—N2	2.175 (2)	C14—C15	1.378 (4)
Co1—N3	2.171 (2)	C15—H15	0.9500
Co1—N4	2.148 (3)	C16—H16	0.9500
Co2—O6	2.060 (2)	C16—C17	1.372 (5)
Co2—O9	2.0646 (18)	C17—H17	0.9500
Co2—N5	2.150 (2)	C17—C18	1.365 (6)
Co2—N6	2.181 (2)	C18—H18	0.9500
Co2—N7	2.192 (2)	C18—C19	1.372 (6)
Co2—N8	2.204 (2)	C19—H19	0.9500
Co3—S1^i	2.7428 (8)	C19—C20	1.370 (5)
Co3—O1^i	2.204 (2)	C20—H20	0.9500
Co3—O4^i	2.145 (2)	C21—H21	0.9500
Co3—O10	2.022 (2)	C21—C22	1.376 (4)
Co3—N9	2.193 (3)	C22—H22	0.9500
Co3—N10	2.154 (2)	C22—C23	1.388 (5)
Co3—N11	2.191 (2)	C23—H23	0.9500
S1—Co3^ii	2.7429 (8)	C23—C24	1.371 (5)
S1—O1	1.482 (2)	C24—H24	0.9500
S1—O2	1.474 (2)	C24—C25	1.374 (4)
S1—O3	1.441 (2)	C25—H25	0.9500
S1—O4	1.493 (2)	C26—H26	0.9500
S2—O5	1.468 (2)	C26—C27	1.379 (5)
S2—O6	1.480 (2)	C27—H27	0.9500
S2—O7	1.453 (2)	C27—C28	1.370 (6)
S2—O8	1.435 (2)	C28—H28	0.9500
S3—O9	1.485 (2)	C28—C29	1.356 (6)
S3—O10	1.484 (2)	C29—H29	0.9500
S3—O11	1.453 (2)	C29—C30	1.377 (5)
S3—O12	1.456 (2)	C30—H30	0.9500
O1—Co3^ii	2.204 (2)	C31—H31	0.9500
O4—Co3^ii	2.145 (2)	C31—C32	1.380 (4)
N1—C1	1.343 (4)	C32—H32	0.9500
N1—C5	1.346 (4)	C32—C33	1.374 (5)
N2—C6	1.339 (4)	C33—H33	0.9500
N2—C10	1.336 (4)	C33—C34	1.369 (5)
N3—C11	1.342 (4)	C34—H34	0.9500
N3—C15	1.344 (4)	C34—C35	1.383 (4)
N4—C16	1.333 (4)	C35—H35	0.9500
N4—C20	1.341 (4)	C36—H36	0.9500
N5—C21	1.344 (4)	C36—C37	1.374 (5)
N5—C25	1.349 (4)	C37—H37	0.9500
N6—C26	1.331 (4)	C37—C38	1.364 (5)
N6—C30	1.338 (4)	C38—H38	0.9500
N7—C31	1.340 (4)	C38—C39	1.379 (5)
N7—C35	1.344 (4)	C39—H39	0.9500
N8—C36	1.335 (4)	C39—C40	1.383 (5)
N8—C40	1.342 (4)	C40—H40	0.9500
N9—C41	1.332 (4)	C41—H41	0.9500
N9—C45	1.335 (4)	C41—C42	1.383 (5)
N10—C46	1.337 (4)	C42—H42	0.9500
N10—C50	1.338 (4)	C42—C43	1.374 (6)
N11—C51	1.324 (4)	C43—H43	0.9500
N11—C55	1.326 (4)	C43—C44	1.352 (6)
C1—H1	0.9500	C44—H44	0.9500
C1—C2	1.373 (5)	C44—C45	1.380 (5)
C2—H2	0.9500	C45—H45	0.9500
C2—C3	1.380 (5)	C46—H46	0.9500
C3—H3	0.9500	C46—C47	1.391 (5)
C3—C4	1.375 (5)	C47—H47	0.9500
C4—H4	0.9500	C47—C48	1.378 (5)
C4—C5	1.383 (4)	C48—H48	0.9500
C5—H5	0.9500	C48—C49	1.374 (5)
C6—H6	0.9500	C49—H49	0.9500
C6—C7	1.380 (4)	C49—C50	1.381 (4)
C7—H7	0.9500	C50—H50	0.9500
C7—C8	1.372 (5)	C51—H51	0.9500
C8—H8	0.9500	C51—C52	1.375 (5)
C8—C9	1.375 (5)	C52—H52	0.9500
C9—H9	0.9500	C52—C53	1.381 (6)
C9—C10	1.378 (4)	C53—H53	0.9500
C10—H10	0.9500	C53—C54	1.356 (6)
C11—H11	0.9500	C54—H54	0.9500
C11—C12	1.375 (4)	C54—C55	1.377 (5)
C12—H12	0.9500	C55—H55	0.9500
C12—C13	1.370 (5)
O2—Co1—N1	87.02 (9)	C10—C9—H9	120.5
O2—Co1—N2	96.43 (9)	N2—C10—C9	123.1 (3)
O2—Co1—N3	90.79 (8)	N2—C10—H10	118.5
O2—Co1—N4	86.49 (9)	C9—C10—H10	118.5
O5—Co1—O2	174.62 (9)	N3—C11—H11	118.5
O5—Co1—N1	96.87 (9)	N3—C11—C12	123.0 (3)
O5—Co1—N2	87.50 (9)	C12—C11—H11	118.5
O5—Co1—N3	85.60 (9)	C11—C12—H12	120.2
O5—Co1—N4	89.73 (10)	C13—C12—C11	119.6 (3)
N1—Co1—N2	87.06 (9)	C13—C12—H12	120.2
N1—Co1—N3	175.13 (9)	C12—C13—H13	120.8
N3—Co1—N2	88.87 (9)	C12—C13—C14	118.3 (3)
N4—Co1—N1	90.99 (10)	C14—C13—H13	120.8
N4—Co1—N2	176.40 (10)	C13—C14—H14	120.4
N4—Co1—N3	93.21 (9)	C13—C14—C15	119.2 (3)
O6—Co2—O9	175.16 (9)	C15—C14—H14	120.4
O6—Co2—N5	91.52 (9)	N3—C15—C14	123.0 (3)
O6—Co2—N6	90.00 (9)	N3—C15—H15	118.5
O6—Co2—N7	88.49 (9)	C14—C15—H15	118.5
O6—Co2—N8	89.17 (9)	N4—C16—H16	118.6
O9—Co2—N5	92.90 (8)	N4—C16—C17	122.8 (3)
O9—Co2—N6	91.97 (9)	C17—C16—H16	118.6
O9—Co2—N7	87.04 (8)	C16—C17—H17	120.4
O9—Co2—N8	88.61 (8)	C18—C17—C16	119.2 (4)
N5—Co2—N6	90.19 (9)	C18—C17—H17	120.4
N5—Co2—N7	178.34 (9)	C17—C18—H18	120.6
N5—Co2—N8	93.19 (9)	C17—C18—C19	118.8 (4)
N6—Co2—N7	91.48 (9)	C19—C18—H18	120.6
N6—Co2—N8	176.54 (9)	C18—C19—H19	120.5
N7—Co2—N8	85.15 (9)	C20—C19—C18	119.1 (4)
O1^i—Co3—S1^i	32.61 (5)	C20—C19—H19	120.5
O4^i—Co3—S1^i	32.76 (5)	N4—C20—C19	122.7 (3)
O4^i—Co3—O1^i	65.36 (7)	N4—C20—H20	118.7
O4^i—Co3—N9	93.46 (9)	C19—C20—H20	118.7
O4^i—Co3—N10	93.97 (8)	N5—C21—H21	118.6
O4^i—Co3—N11	89.48 (9)	N5—C21—C22	122.8 (3)
O10—Co3—S1^i	121.20 (7)	C22—C21—H21	118.6
O10—Co3—O1^i	88.63 (8)	C21—C22—H22	120.4
O10—Co3—O4^i	153.76 (8)	C21—C22—C23	119.2 (3)
O10—Co3—N9	90.33 (9)	C23—C22—H22	120.4
O10—Co3—N10	112.18 (9)	C22—C23—H23	120.8
O10—Co3—N11	89.46 (9)	C24—C23—C22	118.5 (3)
N9—Co3—S1^i	92.22 (7)	C24—C23—H23	120.8
N9—Co3—O1^i	91.22 (9)	C23—C24—H24	120.4
N10—Co3—S1^i	126.62 (6)	C23—C24—C25	119.3 (3)
N10—Co3—O1^i	159.09 (8)	C25—C24—H24	120.4
N10—Co3—N9	86.76 (10)	N5—C25—C24	123.1 (3)
N10—Co3—N11	87.52 (9)	N5—C25—H25	118.5
N11—Co3—S1^i	93.23 (7)	C24—C25—H25	118.5
N11—Co3—O1^i	95.03 (9)	N6—C26—H26	118.9
N11—Co3—N9	173.74 (10)	N6—C26—C27	122.1 (4)
O1—S1—Co3^ii	53.26 (8)	C27—C26—H26	118.9
O1—S1—O4	104.28 (11)	C26—C27—H27	120.0
O2—S1—Co3^ii	120.63 (9)	C28—C27—C26	120.1 (4)
O2—S1—O1	109.44 (12)	C28—C27—H27	120.0
O2—S1—O4	108.25 (13)	C27—C28—H28	120.9
O3—S1—Co3^ii	128.59 (10)	C29—C28—C27	118.2 (4)
O3—S1—O1	112.38 (14)	C29—C28—H28	120.9
O3—S1—O2	110.73 (13)	C28—C29—H29	120.5
O3—S1—O4	111.51 (14)	C28—C29—C30	119.1 (3)
O4—S1—Co3^ii	51.03 (8)	C30—C29—H29	120.5
O5—S2—O6	106.80 (14)	N6—C30—C29	123.4 (3)
O7—S2—O5	108.38 (15)	N6—C30—H30	118.3
O7—S2—O6	109.30 (14)	C29—C30—H30	118.3
O8—S2—O5	110.82 (16)	N7—C31—H31	118.4
O8—S2—O6	109.77 (14)	N7—C31—C32	123.2 (3)
O8—S2—O7	111.64 (17)	C32—C31—H31	118.4
O10—S3—O9	106.08 (12)	C31—C32—H32	120.4
O11—S3—O9	110.10 (13)	C33—C32—C31	119.1 (3)
O11—S3—O10	110.11 (13)	C33—C32—H32	120.4
O11—S3—O12	111.91 (14)	C32—C33—H33	120.8
O12—S3—O9	108.91 (13)	C34—C33—C32	118.5 (3)
O12—S3—O10	109.55 (14)	C34—C33—H33	120.8
S1—O1—Co3^ii	94.13 (10)	C33—C34—H34	120.2
S1—O2—Co1	152.83 (14)	C33—C34—C35	119.5 (3)
S1—O4—Co3^ii	96.21 (10)	C35—C34—H34	120.2
S2—O5—Co1	154.34 (16)	N7—C35—C34	122.7 (3)
S2—O6—Co2	165.71 (15)	N7—C35—H35	118.7
S3—O9—Co2	155.64 (13)	C34—C35—H35	118.7
S3—O10—Co3	149.17 (15)	N8—C36—H36	118.5
C1—N1—Co1	119.3 (2)	N8—C36—C37	123.0 (3)
C1—N1—C5	117.1 (3)	C37—C36—H36	118.5
C5—N1—Co1	123.35 (19)	C36—C37—H37	120.4
C6—N2—Co1	122.6 (2)	C38—C37—C36	119.2 (4)
C10—N2—Co1	119.8 (2)	C38—C37—H37	120.4
C10—N2—C6	117.5 (3)	C37—C38—H38	120.5
C11—N3—Co1	122.6 (2)	C37—C38—C39	119.0 (3)
C11—N3—C15	116.9 (3)	C39—C38—H38	120.5
C15—N3—Co1	120.5 (2)	C38—C39—H39	120.7
C16—N4—Co1	123.3 (2)	C38—C39—C40	118.6 (3)
C16—N4—C20	117.5 (3)	C40—C39—H39	120.7
C20—N4—Co1	119.2 (2)	N8—C40—C39	122.6 (3)
C21—N5—Co2	120.1 (2)	N8—C40—H40	118.7
C21—N5—C25	117.2 (3)	C39—C40—H40	118.7
C25—N5—Co2	122.6 (2)	N9—C41—H41	118.5
C26—N6—Co2	121.3 (2)	N9—C41—C42	122.9 (3)
C26—N6—C30	117.1 (3)	C42—C41—H41	118.5
C30—N6—Co2	121.5 (2)	C41—C42—H42	120.4
C31—N7—Co2	124.2 (2)	C43—C42—C41	119.1 (4)
C31—N7—C35	117.0 (3)	C43—C42—H42	120.4
C35—N7—Co2	118.9 (2)	C42—C43—H43	120.7
C36—N8—Co2	118.2 (2)	C44—C43—C42	118.7 (4)
C36—N8—C40	117.5 (3)	C44—C43—H43	120.7
C40—N8—Co2	124.2 (2)	C43—C44—H44	120.5
C41—N9—Co3	120.2 (2)	C43—C44—C45	118.9 (4)
C41—N9—C45	116.5 (3)	C45—C44—H44	120.5
C45—N9—Co3	123.1 (2)	N9—C45—C44	123.8 (4)
C46—N10—Co3	122.2 (2)	N9—C45—H45	118.1
C46—N10—C50	117.5 (3)	C44—C45—H45	118.1
C50—N10—Co3	120.11 (19)	N10—C46—H46	119.1
C51—N11—Co3	120.5 (2)	N10—C46—C47	121.9 (3)
C51—N11—C55	116.4 (3)	C47—C46—H46	119.1
C55—N11—Co3	122.9 (2)	C46—C47—H47	120.1
N1—C1—H1	118.4	C48—C47—C46	119.8 (3)
N1—C1—C2	123.1 (3)	C48—C47—H47	120.1
C2—C1—H1	118.4	C47—C48—H48	120.7
C1—C2—H2	120.3	C49—C48—C47	118.6 (3)
C1—C2—C3	119.3 (3)	C49—C48—H48	120.7
C3—C2—H2	120.3	C48—C49—H49	120.8
C2—C3—H3	120.8	C48—C49—C50	118.4 (3)
C4—C3—C2	118.4 (3)	C50—C49—H49	120.8
C4—C3—H3	120.8	N10—C50—C49	123.9 (3)
C3—C4—H4	120.4	N10—C50—H50	118.0
C3—C4—C5	119.2 (3)	C49—C50—H50	118.0
C5—C4—H4	120.4	N11—C51—H51	118.5
N1—C5—C4	122.8 (3)	N11—C51—C52	123.0 (4)
N1—C5—H5	118.6	C52—C51—H51	118.5
C4—C5—H5	118.6	C51—C52—H52	120.2
N2—C6—H6	118.8	C51—C52—C53	119.5 (4)
N2—C6—C7	122.4 (3)	C53—C52—H52	120.2
C7—C6—H6	118.8	C52—C53—H53	121.1
C6—C7—H7	120.2	C54—C53—C52	117.8 (4)
C8—C7—C6	119.5 (3)	C54—C53—H53	121.1
C8—C7—H7	120.2	C53—C54—H54	120.6
C7—C8—H8	120.8	C53—C54—C55	118.7 (4)
C7—C8—C9	118.4 (3)	C55—C54—H54	120.6
C9—C8—H8	120.8	N11—C55—C54	124.4 (3)
C8—C9—H9	120.5	N11—C55—H55	117.8
C8—C9—C10	118.9 (3)	C54—C55—H55	117.8
Co1—N1—C1—C2	172.6 (3)	C1—N1—C5—C4	0.7 (5)
Co1—N1—C5—C4	−173.2 (2)	C1—C2—C3—C4	−0.2 (6)
Co1—N2—C6—C7	−178.3 (2)	C2—C3—C4—C5	−0.5 (5)
Co1—N2—C10—C9	175.8 (2)	C3—C4—C5—N1	0.3 (5)
Co1—N3—C11—C12	−178.1 (2)	C5—N1—C1—C2	−1.5 (5)
Co1—N3—C15—C14	177.7 (3)	C6—N2—C10—C9	−2.5 (5)
Co1—N4—C16—C17	176.7 (3)	C6—C7—C8—C9	−2.7 (5)
Co1—N4—C20—C19	−178.7 (3)	C7—C8—C9—C10	0.3 (5)
Co2—N5—C21—C22	176.7 (2)	C8—C9—C10—N2	2.4 (5)
Co2—N5—C25—C24	−175.2 (2)	C10—N2—C6—C7	0.0 (4)
Co2—N6—C26—C27	176.1 (4)	C11—N3—C15—C14	−0.8 (5)
Co2—N6—C30—C29	−176.9 (2)	C11—C12—C13—C14	0.1 (5)
Co2—N7—C31—C32	178.5 (2)	C12—C13—C14—C15	−0.5 (5)
Co2—N7—C35—C34	−179.5 (3)	C13—C14—C15—N3	0.9 (5)
Co2—N8—C36—C37	177.2 (3)	C15—N3—C11—C12	0.3 (4)
Co2—N8—C40—C39	−178.0 (3)	C16—N4—C20—C19	−1.7 (5)
Co3^ii—S1—O2—Co1	154.7 (2)	C16—C17—C18—C19	−1.1 (6)
Co3—N9—C41—C42	−174.8 (3)	C17—C18—C19—C20	−0.6 (6)
Co3—N9—C45—C44	172.2 (3)	C18—C19—C20—N4	2.1 (6)
Co3—N10—C46—C47	175.5 (3)	C20—N4—C16—C17	−0.2 (5)
Co3—N10—C50—C49	−175.4 (3)	C21—N5—C25—C24	1.3 (4)
Co3—N11—C51—C52	175.2 (4)	C21—C22—C23—C24	1.4 (5)
Co3—N11—C55—C54	−172.6 (3)	C22—C23—C24—C25	−0.1 (5)
O1—S1—O2—Co1	96.6 (3)	C23—C24—C25—N5	−1.3 (5)
O1—S1—O4—Co3^ii	1.42 (13)	C25—N5—C21—C22	0.0 (4)
O2—S1—O1—Co3^ii	114.25 (11)	C26—N6—C30—C29	0.9 (5)
O2—S1—O4—Co3^ii	−115.04 (11)	C26—C27—C28—C29	1.4 (8)
O3—S1—O1—Co3^ii	−122.30 (12)	C27—C28—C29—C30	−2.1 (7)
O3—S1—O2—Co1	−27.8 (3)	C28—C29—C30—N6	1.0 (6)
O3—S1—O4—Co3^ii	122.92 (13)	C30—N6—C26—C27	−1.7 (6)
O4—S1—O1—Co3^ii	−1.38 (13)	C31—N7—C35—C34	0.6 (5)
O4—S1—O2—Co1	−150.3 (3)	C31—C32—C33—C34	−0.3 (5)
O5—S2—O6—Co2	−91.4 (6)	C32—C33—C34—C35	−0.6 (6)
O6—S2—O5—Co1	−155.9 (3)	C33—C34—C35—N7	0.5 (6)
O7—S2—O5—Co1	86.4 (4)	C35—N7—C31—C32	−1.6 (5)
O7—S2—O6—Co2	25.6 (6)	C36—N8—C40—C39	−0.9 (5)
O8—S2—O5—Co1	−36.4 (4)	C36—C37—C38—C39	−0.2 (7)
O8—S2—O6—Co2	148.4 (6)	C37—C38—C39—C40	−0.7 (6)
O9—S3—O10—Co3	129.1 (3)	C38—C39—C40—N8	1.3 (6)
O10—S3—O9—Co2	−150.5 (3)	C40—N8—C36—C37	0.0 (5)
O11—S3—O9—Co2	−31.4 (4)	C41—N9—C45—C44	−2.3 (5)
O11—S3—O10—Co3	10.0 (3)	C41—C42—C43—C44	−2.0 (6)
O12—S3—O9—Co2	91.7 (3)	C42—C43—C44—C45	−0.2 (6)
O12—S3—O10—Co3	−113.4 (3)	C43—C44—C45—N9	2.5 (6)
N1—C1—C2—C3	1.3 (6)	C45—N9—C41—C42	−0.1 (5)
N2—C6—C7—C8	2.6 (5)	C46—N10—C50—C49	0.2 (5)
N3—C11—C12—C13	0.0 (5)	C46—C47—C48—C49	0.8 (5)
N4—C16—C17—C18	1.6 (6)	C47—C48—C49—C50	−0.6 (5)
N5—C21—C22—C23	−1.4 (5)	C48—C49—C50—N10	0.1 (5)
N6—C26—C27—C28	0.6 (8)	C50—N10—C46—C47	0.0 (4)
N7—C31—C32—C33	1.5 (5)	C51—N11—C55—C54	2.3 (6)
N8—C36—C37—C38	0.6 (6)	C51—C52—C53—C54	3.0 (8)
N9—C41—C42—C43	2.3 (6)	C52—C53—C54—C55	−0.8 (7)
N10—C46—C47—C48	−0.5 (5)	C53—C54—C55—N11	−1.9 (7)
N11—C51—C52—C53	−2.8 (8)	C55—N11—C51—C52	0.1 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···O1	0.95	2.56	3.421 (4)	150
C1—H1···O2	0.95	2.58	3.066 (4)	112
C4—H4···O11^iii	0.95	2.47	3.158 (4)	129
C6—H6···O3	0.95	2.48	3.263 (4)	140
C15—H15···O5	0.95	2.47	2.967 (4)	113
C24—H24···O7^iv	0.95	2.59	3.322 (4)	134
C26—H26···O11	0.95	2.40	3.343 (4)	171
C30—H30···O6	0.95	2.51	3.079 (4)	119
C30—H30···O7	0.95	2.50	3.161 (4)	126
C31—H31···O6	0.95	2.59	3.107 (4)	115
C35—H35···O9	0.95	2.36	2.936 (4)	119
C36—H36···O6	0.95	2.41	3.003 (4)	121
C40—H40···O12	0.95	2.43	3.352 (4)	163
C46—H46···O11	0.95	2.30	3.225 (4)	166
C50—H50···O4^i	0.95	2.49	3.132 (4)	125
C51—H51···O10	0.95	2.46	3.019 (4)	117

Symmetry codes: (i) −x+1/2, −y+1, z−1/2; (iii) −x+1, y+1/2, −z+3/2; (iv) −x+1, y−1/2, −z+3/2.