Λ_L-(L-Cysteinato-κ²N,S)bis­(ethyl­enediamine-κ²N,N′)cobalt(III) bis­(perchlorate) sesquihydrate

In the crystal structure of the title compound, [Co(C₃H₆NO₂S)(C₂H₈N₂)₂](ClO₄)₂·1.5H₂O, each Co^III atom is situated in a slightly distorted octa­hedral geometry, coordinated by one L-cysteinate and two ethyl­enediamine ligands. The compound has a non-coordinated COOH group, which adopts an equatorial orientation. The asymmetric unit contains two cations, four anions, and three water molecules.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.014 Å
• Disorder in main residue
• R factor = 0.052
• wR factor = 0.154
• Data-to-parameter ratio = 10.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1     ..  H54     ..       2.08 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D       H54    ..  H55     ..       2.08 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor       O27    -   H57    ...          ?

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT216_ALERT_3_C Disordered O19     (An/Solv) ADP max/min Ratio         6.80
PLAT221_ALERT_4_C Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       3.29 Ratio
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O17
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O21
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O22
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O23
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O24
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl4
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O18
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O19
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O20
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl3
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      15.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O19
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O20
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O21
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O23
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2     ..  H57     ..       2.11 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1     ..  H53     ..       2.10 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor       N10    -  >H24    ...          ?
PLAT432_ALERT_2_C Short Inter X...Y Contact  O8     ..  C16     ..       3.01 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O20    ..  C10     ..       2.93 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O21    ..  C10     ..       2.95 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9
              H2 O

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           30.02
           From the CIF: _reflns_number_total               5943
           Count of symmetry unique reflns         5957
           Completeness (_total/calc)             99.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  31 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
  16 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Λ_L-(L-Cysteinato-κ²N,S)bis(ethylenediamine- κ²N,N')cobalt(III) bis(perchlorate) sesquihydrate

Crystal data

[Co(C3H6NO2S)(C2H8N2)2](ClO4)2·1.5H2O	F(000) = 1084
Mr = 525.22	Dx = 1.765 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: P 2yb	Cell parameters from 25 reflections
a = 8.297 (5) Å	θ = 14.4–14.9°
b = 17.069 (3) Å	µ = 1.31 mm^−1
c = 13.957 (3) Å	T = 296 K
β = 90.82 (3)°	Plate, brown
V = 1976.5 (13) Å^3	0.40 × 0.20 × 0.05 mm
Z = 4

Data collection

Rigaku AFC-5R diffractometer	3031 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.039
Graphite monochromator	θmax = 30.0°, θmin = 2.7°
ω–2θ scans	h = −11→0
Absorption correction: ψ scan (North et al., 1968)	k = 0→24
Tmin = 0.623, Tmax = 0.938	l = −19→19
6307 measured reflections	3 standard reflections every 150 reflections
5943 independent reflections	intensity decay: 5.0%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.052	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.154	w = 1/[σ^2(Fo^2) + (0.065P)^2 + 0.3906P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
5943 reflections	Δρmax = 0.53 e Å^−3
577 parameters	Δρmin = −0.81 e Å^−3
86 restraints	Absolute structure: Flack (1983), no Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.02 (3)

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.56736 (13)	0.25749 (7)	0.54569 (7)	0.0297 (3)
Co2	0.85834 (13)	0.53046 (6)	0.95647 (7)	0.0289 (2)
S1	0.7905 (3)	0.18590 (14)	0.57066 (16)	0.0387 (5)
S2	1.0725 (3)	0.60088 (14)	0.91164 (17)	0.0390 (5)
O1	0.7655 (10)	0.2180 (4)	0.9027 (4)	0.0520 (19)
H1	0.801 (13)	0.249 (8)	0.950 (5)	0.078*
O2	0.6962 (8)	0.3387 (4)	0.8565 (4)	0.0416 (15)
O3	1.0059 (9)	0.5339 (5)	0.5918 (5)	0.0554 (18)
H2	1.069 (15)	0.511 (9)	0.557 (8)	0.083*
O4	0.9442 (10)	0.4171 (4)	0.6517 (5)	0.058 (2)
N1	0.5795 (9)	0.2868 (4)	0.6825 (5)	0.0352 (16)
H3	0.6194	0.3357	0.6872	0.042*
H4	0.4790	0.2875	0.7058	0.042*
N2	0.4301 (10)	0.1678 (5)	0.5734 (6)	0.0443 (19)
H5	0.4663	0.1255	0.5418	0.053*
H6	0.4348	0.1573	0.6365	0.053*
N3	0.3554 (9)	0.3172 (5)	0.5274 (6)	0.048 (2)
H7	0.3601	0.3631	0.5591	0.057*
H8	0.3382	0.3274	0.4648	0.057*
N4	0.5759 (10)	0.2300 (5)	0.4086 (5)	0.0426 (19)
H9	0.6415	0.1886	0.4006	0.051*
H10	0.4767	0.2167	0.3872	0.051*
N5	0.6961 (9)	0.3503 (5)	0.5087 (6)	0.0436 (19)
H11	0.6336	0.3934	0.5090	0.052*
H12	0.7777	0.3574	0.5509	0.052*
N6	0.8584 (10)	0.4832 (5)	0.8270 (5)	0.0396 (18)
H13	0.9059	0.4359	0.8305	0.047*
H14	0.7558	0.4759	0.8073	0.047*
N7	0.7048 (9)	0.6127 (4)	0.9150 (5)	0.0392 (18)
H15	0.7426	0.6600	0.9327	0.047*
H16	0.6945	0.6122	0.8507	0.047*
N8	0.6588 (9)	0.4699 (4)	0.9916 (5)	0.0361 (16)
H17	0.6618	0.4220	0.9647	0.043*
H18	0.6555	0.4638	1.0556	0.043*
N9	0.8781 (10)	0.5768 (5)	1.0862 (5)	0.0417 (19)
H19	0.8936	0.6288	1.0810	0.050*	0.66 (4)
H20	0.7858	0.5690	1.1179	0.050*	0.66 (4)
H21	0.9415	0.6196	1.0851	0.050*	0.34 (4)
H22	0.7806	0.5907	1.1079	0.050*	0.34 (4)
N10	0.9988 (12)	0.4473 (5)	1.0091 (7)	0.053 (2)
H23	0.9587	0.3999	0.9934	0.063*	0.66 (4)
H24	1.0981	0.4514	0.9844	0.063*	0.66 (4)
H25	0.9389	0.4050	1.0230	0.063*	0.34 (4)
H26	1.0711	0.4332	0.9648	0.063*	0.34 (4)
C1	0.8376 (12)	0.2191 (6)	0.6901 (7)	0.045 (2)
H27	0.9006	0.1797	0.7239	0.054*
H28	0.9006	0.2669	0.6875	0.054*
C2	0.6798 (11)	0.2341 (5)	0.7428 (5)	0.034 (2)
H29	0.6230	0.1843	0.7506	0.040*
C3	0.7122 (10)	0.2689 (6)	0.8399 (6)	0.0342 (18)
C4	0.2563 (13)	0.1840 (7)	0.5434 (9)	0.060 (3)
H30	0.2411	0.1739	0.4755	0.072*
H31	0.1838	0.1505	0.5787	0.072*
C5	0.2223 (12)	0.2684 (9)	0.5649 (8)	0.065 (3)
H32	0.1210	0.2839	0.5350	0.078*
H33	0.2138	0.2758	0.6335	0.078*
C6	0.6364 (15)	0.2977 (7)	0.3530 (7)	0.059 (3)
H34	0.6823	0.2798	0.2934	0.071*
H35	0.5487	0.3334	0.3381	0.071*
C7	0.7606 (15)	0.3378 (8)	0.4119 (7)	0.060 (3)
H36	0.8574	0.3060	0.4158	0.072*
H37	0.7880	0.3877	0.3832	0.072*
C8	1.1027 (11)	0.5556 (5)	0.7956 (6)	0.038 (2)
H38	1.1560	0.5922	0.7534	0.046*
H39	1.1711	0.5098	0.8030	0.046*
C9	0.9447 (9)	0.5323 (6)	0.7531 (6)	0.0357 (18)
H40	0.8811	0.5795	0.7399	0.043*
C10	0.9628 (10)	0.4865 (5)	0.6608 (6)	0.037 (2)
C11	0.5459 (13)	0.5992 (7)	0.9585 (8)	0.054 (3)
H41	0.4628	0.6268	0.9224	0.065*
H42	0.5463	0.6186	1.0238	0.065*
C12	0.5122 (11)	0.5123 (6)	0.9575 (8)	0.048 (2)
H43	0.4225	0.5007	0.9990	0.058*
H44	0.4838	0.4956	0.8930	0.058*
C13	1.007 (3)	0.5436 (12)	1.1387 (12)	0.044 (5)	0.66 (4)
H45	0.9940	0.5537	1.2065	0.053*	0.66 (4)
H46	1.1081	0.5666	1.1188	0.053*	0.66 (4)
C14	1.008 (4)	0.4561 (11)	1.1200 (17)	0.062 (6)	0.66 (4)
H47	0.9161	0.4312	1.1496	0.075*	0.66 (4)
H48	1.1060	0.4325	1.1455	0.075*	0.66 (4)
C15	0.955 (4)	0.512 (3)	1.151 (2)	0.040 (7)	0.34 (4)
H49	1.0000	0.5357	1.2092	0.048*	0.34 (4)
H50	0.8735	0.4745	1.1697	0.048*	0.34 (4)
C16	1.083 (6)	0.474 (3)	1.095 (3)	0.049 (8)	0.34 (4)
H51	1.1679	0.5105	1.0794	0.059*	0.34 (4)
H52	1.1298	0.4300	1.1299	0.059*	0.34 (4)
Cl1	0.4826 (4)	0.00636 (15)	0.74398 (19)	0.0561 (7)
O5	0.4882 (16)	−0.0111 (7)	0.6447 (7)	0.110 (4)
O6	0.3992 (14)	0.0773 (6)	0.7636 (7)	0.093 (3)
O7	0.412 (2)	−0.0542 (5)	0.7942 (7)	0.143 (6)
O8	0.6481 (18)	0.0216 (13)	0.7701 (13)	0.194 (8)
Cl2	0.2267 (3)	0.29540 (14)	0.87863 (17)	0.0435 (5)
O9	0.3003 (15)	0.2480 (8)	0.8118 (9)	0.131 (5)
O10	0.1562 (19)	0.2528 (7)	0.9496 (8)	0.133 (5)
O11	0.0985 (19)	0.3342 (8)	0.8365 (11)	0.162 (7)
O12	0.3217 (15)	0.3568 (9)	0.9177 (10)	0.148 (6)
Cl3	0.1557 (3)	0.27201 (16)	0.26955 (17)	0.0502 (6)
O13	0.0072 (15)	0.2415 (9)	0.2833 (10)	0.149 (6)
O14	0.2693 (13)	0.2081 (6)	0.2891 (7)	0.097 (3)
O15	0.1882 (14)	0.3346 (6)	0.3316 (8)	0.101 (4)
O16	0.1704 (16)	0.2900 (6)	0.1718 (7)	0.105 (4)
Cl4	0.4869 (3)	0.51648 (15)	0.64838 (17)	0.0485 (6)
O17	0.518 (2)	0.5596 (10)	0.7330 (10)	0.094 (10)	0.50
O18	0.3699 (18)	0.5569 (9)	0.5941 (12)	0.079 (6)	0.50
O19	0.427 (3)	0.4432 (6)	0.6726 (12)	0.114 (12)	0.50
O20	0.6285 (12)	0.5106 (14)	0.5961 (12)	0.127 (13)	0.50
O21	0.612 (2)	0.4662 (11)	0.6817 (16)	0.121 (10)	0.50
O22	0.3436 (18)	0.4726 (14)	0.647 (2)	0.24 (3)	0.50
O23	0.524 (4)	0.5412 (14)	0.5568 (9)	0.26 (3)	0.50
O24	0.472 (3)	0.5794 (9)	0.7113 (12)	0.091 (10)	0.50
O25	0.8265 (9)	0.2950 (4)	1.0623 (5)	0.0493 (18)
H53	0.885 (10)	0.261 (5)	1.092 (5)	0.074*
H54	0.731 (5)	0.291 (6)	1.083 (6)	0.074*
O26	0.5079 (12)	0.2964 (9)	1.0975 (9)	0.104 (4)
H56	0.417 (9)	0.307 (13)	1.121 (7)	0.156*
O27	1.1039 (12)	0.4875 (8)	0.4192 (6)	0.096 (4)
H57	1.205 (6)	0.484 (12)	0.435 (8)	0.144*
H58	1.095 (15)	0.468 (11)	0.363 (6)	0.144*
H55	0.491 (8)	0.294 (9)	1.037 (2)	0.09 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0333 (6)	0.0304 (6)	0.0253 (5)	−0.0001 (5)	−0.0033 (4)	−0.0017 (5)
Co2	0.0335 (6)	0.0244 (5)	0.0288 (5)	−0.0022 (5)	0.0015 (4)	−0.0013 (5)
S1	0.0439 (13)	0.0403 (12)	0.0317 (11)	0.0109 (10)	−0.0022 (9)	−0.0067 (9)
S2	0.0389 (12)	0.0377 (12)	0.0403 (12)	−0.0125 (10)	0.0002 (10)	−0.0078 (10)
O1	0.090 (6)	0.038 (4)	0.028 (3)	0.006 (4)	−0.012 (3)	0.004 (3)
O2	0.062 (4)	0.031 (3)	0.031 (3)	−0.003 (3)	−0.001 (3)	−0.001 (3)
O3	0.078 (5)	0.051 (4)	0.038 (4)	−0.004 (4)	0.020 (3)	0.006 (4)
O4	0.098 (6)	0.037 (4)	0.040 (4)	−0.007 (4)	−0.009 (4)	−0.011 (3)
N1	0.039 (4)	0.041 (4)	0.026 (3)	0.007 (3)	0.003 (3)	0.000 (3)
N2	0.048 (5)	0.040 (4)	0.044 (4)	−0.007 (4)	−0.010 (4)	0.007 (4)
N3	0.037 (5)	0.049 (5)	0.057 (5)	0.006 (4)	−0.007 (4)	0.000 (4)
N4	0.055 (5)	0.045 (5)	0.027 (4)	0.008 (4)	−0.007 (3)	0.001 (3)
N5	0.039 (4)	0.046 (5)	0.047 (5)	−0.003 (4)	0.002 (4)	−0.004 (4)
N6	0.058 (5)	0.034 (4)	0.027 (4)	−0.014 (4)	0.003 (3)	−0.005 (3)
N7	0.043 (4)	0.029 (4)	0.045 (4)	0.001 (3)	−0.002 (3)	0.002 (3)
N8	0.040 (4)	0.031 (4)	0.038 (4)	−0.006 (3)	0.012 (3)	−0.010 (3)
N9	0.050 (5)	0.033 (4)	0.042 (4)	−0.005 (4)	0.001 (4)	−0.011 (3)
N10	0.067 (5)	0.033 (4)	0.058 (5)	0.002 (4)	0.001 (4)	−0.002 (4)
C1	0.048 (6)	0.046 (6)	0.040 (5)	0.013 (5)	−0.003 (4)	0.002 (4)
C2	0.052 (5)	0.032 (4)	0.017 (3)	0.000 (4)	−0.007 (3)	−0.003 (3)
C3	0.035 (4)	0.038 (5)	0.029 (4)	−0.008 (4)	−0.002 (3)	0.004 (4)
C4	0.046 (6)	0.067 (8)	0.066 (7)	−0.025 (6)	−0.013 (5)	0.000 (6)
C5	0.030 (5)	0.098 (10)	0.066 (7)	0.012 (7)	−0.005 (5)	0.001 (8)
C6	0.068 (7)	0.073 (8)	0.037 (5)	0.002 (6)	0.006 (5)	0.012 (5)
C7	0.074 (8)	0.063 (7)	0.044 (6)	−0.004 (6)	0.002 (5)	0.009 (5)
C8	0.041 (5)	0.035 (5)	0.040 (5)	−0.002 (4)	0.012 (4)	−0.012 (4)
C9	0.033 (4)	0.035 (4)	0.039 (4)	−0.010 (4)	0.006 (3)	−0.005 (4)
C10	0.031 (5)	0.037 (5)	0.042 (5)	−0.003 (4)	0.009 (4)	−0.009 (4)
C11	0.043 (6)	0.053 (7)	0.067 (7)	0.014 (5)	0.002 (5)	−0.005 (6)
C12	0.033 (5)	0.045 (6)	0.066 (6)	−0.010 (4)	0.004 (4)	−0.005 (5)
C13	0.056 (10)	0.036 (8)	0.041 (7)	−0.005 (7)	−0.018 (7)	−0.001 (6)
C14	0.089 (16)	0.031 (8)	0.066 (12)	0.002 (9)	−0.029 (11)	0.019 (8)
C15	0.037 (12)	0.039 (14)	0.045 (12)	−0.018 (11)	−0.007 (10)	0.005 (11)
C16	0.056 (18)	0.053 (18)	0.039 (15)	0.020 (14)	−0.019 (12)	0.016 (13)
Cl1	0.082 (2)	0.0403 (13)	0.0460 (14)	0.0001 (13)	0.0102 (13)	0.0040 (11)
O5	0.189 (13)	0.088 (8)	0.054 (6)	−0.012 (8)	0.034 (7)	0.003 (5)
O6	0.119 (8)	0.065 (6)	0.096 (7)	0.007 (6)	0.040 (6)	0.020 (5)
O7	0.304 (18)	0.048 (5)	0.080 (7)	−0.035 (8)	0.094 (10)	0.006 (5)
O8	0.126 (12)	0.195 (17)	0.26 (2)	0.021 (14)	−0.048 (12)	−0.035 (17)
Cl2	0.0442 (13)	0.0412 (13)	0.0453 (13)	0.0026 (10)	0.0066 (10)	0.0024 (10)
O9	0.142 (10)	0.118 (10)	0.134 (10)	0.028 (9)	0.079 (8)	−0.033 (8)
O10	0.232 (15)	0.073 (7)	0.097 (8)	−0.017 (9)	0.060 (9)	0.016 (7)
O11	0.188 (14)	0.110 (10)	0.186 (14)	0.068 (11)	−0.103 (11)	−0.006 (10)
O12	0.102 (9)	0.155 (13)	0.187 (14)	−0.062 (9)	0.006 (9)	−0.065 (11)
Cl3	0.0531 (14)	0.0565 (17)	0.0406 (12)	0.0060 (13)	−0.0100 (10)	−0.0053 (11)
O13	0.099 (8)	0.156 (13)	0.192 (13)	−0.048 (9)	0.063 (8)	−0.093 (11)
O14	0.112 (8)	0.079 (7)	0.097 (7)	0.016 (6)	−0.049 (6)	0.003 (6)
O15	0.118 (9)	0.060 (6)	0.123 (9)	−0.005 (6)	−0.030 (7)	−0.026 (6)
O16	0.170 (11)	0.084 (8)	0.062 (6)	0.018 (8)	0.013 (6)	0.012 (5)
Cl4	0.0461 (13)	0.0550 (16)	0.0442 (13)	0.0135 (12)	−0.0054 (10)	−0.0056 (11)
O17	0.103 (17)	0.09 (2)	0.088 (17)	−0.021 (15)	−0.027 (14)	−0.032 (15)
O18	0.087 (14)	0.066 (12)	0.082 (13)	0.005 (10)	−0.049 (11)	0.017 (10)
O19	0.27 (4)	0.007 (6)	0.063 (12)	−0.008 (13)	−0.011 (17)	−0.007 (7)
O20	0.030 (9)	0.24 (4)	0.11 (2)	0.006 (15)	0.010 (10)	−0.08 (2)
O21	0.15 (2)	0.088 (16)	0.125 (19)	0.021 (15)	−0.107 (18)	−0.013 (15)
O22	0.051 (15)	0.27 (5)	0.39 (6)	−0.07 (2)	0.03 (2)	−0.21 (5)
O23	0.53 (8)	0.19 (4)	0.050 (15)	0.04 (6)	0.09 (3)	0.05 (2)
O24	0.18 (3)	0.035 (9)	0.064 (12)	0.018 (14)	0.048 (15)	−0.005 (9)
O25	0.064 (5)	0.047 (4)	0.037 (4)	0.004 (4)	−0.018 (3)	0.001 (3)
O26	0.064 (6)	0.141 (11)	0.108 (9)	0.011 (7)	0.015 (6)	0.001 (9)
O27	0.111 (8)	0.120 (9)	0.058 (6)	−0.034 (7)	0.037 (5)	−0.039 (6)

Geometric parameters (Å, º)

Co1—S1	2.241 (3)	C2—C3	1.500 (11)
Co1—N1	1.974 (7)	C2—H29	0.9800
Co1—N2	1.950 (8)	C4—C5	1.498 (18)
Co1—N3	2.046 (8)	C4—H30	0.9700
Co1—N4	1.973 (7)	C4—H31	0.9700
Co1—N5	1.983 (8)	C5—H32	0.9700
Co2—S2	2.241 (3)	C5—H33	0.9700
Co2—N6	1.979 (7)	C6—C7	1.477 (16)
Co2—N7	1.977 (7)	C6—H34	0.9700
Co2—N8	2.019 (7)	C6—H35	0.9700
Co2—N9	1.980 (7)	C7—H36	0.9700
Co2—N10	1.972 (9)	C7—H37	0.9700
S1—C1	1.798 (10)	C8—C9	1.486 (12)
S2—C8	1.815 (8)	C8—H38	0.9700
O1—C3	1.308 (10)	C8—H39	0.9700
O1—H1	0.89 (9)	C9—C10	1.516 (12)
O2—C3	1.220 (11)	C9—H40	0.9800
O3—C10	1.312 (11)	C11—C12	1.509 (15)
O3—H2	0.82 (11)	C11—H41	0.9700
O4—C10	1.201 (11)	C11—H42	0.9700
N1—C2	1.480 (10)	C12—H43	0.9700
N1—H3	0.9000	C12—H44	0.9700
N1—H4	0.9000	C13—C14	1.52 (3)
N2—C4	1.521 (13)	C13—H45	0.9700
N2—H5	0.9000	C13—H46	0.9700
N2—H6	0.9000	C14—H47	0.9700
N3—C5	1.485 (15)	C14—H48	0.9700
N3—H7	0.9000	C15—C16	1.49 (6)
N3—H8	0.9000	C15—H49	0.9700
N4—C6	1.484 (13)	C15—H50	0.9700
N4—H9	0.9000	C16—H51	0.9700
N4—H10	0.9000	C16—H52	0.9700
N5—C7	1.475 (12)	Cl1—O7	1.382 (9)
N5—H11	0.9000	Cl1—O5	1.419 (10)
N5—H12	0.9000	Cl1—O6	1.423 (10)
N6—C9	1.516 (11)	Cl1—O8	1.440 (15)
N6—H13	0.9000	Cl2—O10	1.367 (10)
N6—H14	0.9000	Cl2—O11	1.377 (11)
N7—C11	1.477 (13)	Cl2—O9	1.383 (10)
N7—H15	0.9000	Cl2—O12	1.416 (12)
N7—H16	0.9000	Cl3—O13	1.354 (11)
N8—C12	1.488 (12)	Cl3—O15	1.399 (10)
N8—H17	0.9000	Cl3—O16	1.406 (9)
N8—H18	0.9000	Cl3—O14	1.465 (10)
N9—C13	1.406 (17)	Cl4—O23	1.385 (8)
N9—C15	1.56 (4)	Cl4—O19	1.391 (8)
N9—H19	0.9000	Cl4—O24	1.393 (8)
N9—H20	0.9000	Cl4—O20	1.396 (8)
N9—H21	0.9000	Cl4—O18	1.404 (7)
N9—H22	0.9000	Cl4—O22	1.405 (9)
N10—C16	1.45 (4)	Cl4—O17	1.412 (8)
N10—C14	1.56 (3)	Cl4—O21	1.418 (8)
N10—H23	0.9000	O25—H53	0.86 (8)
N10—H24	0.9000	O25—H54	0.85 (5)
N10—H25	0.9000	O26—H56	0.85 (11)
N10—H26	0.9000	O26—H55	0.86 (3)
C1—C2	1.532 (13)	O27—H57	0.87 (6)
C1—H27	0.9700	O27—H58	0.85 (9)
C1—H28	0.9700
N2—Co1—N4	92.0 (4)	N1—C2—H29	108.9
N2—Co1—N1	91.7 (3)	C3—C2—H29	108.9
S1—Co1—N3	176.3 (3)	C1—C2—H29	108.9
N1—Co1—N4	174.9 (4)	O2—C3—O1	123.9 (8)
N2—Co1—N5	175.5 (3)	O2—C3—C2	122.6 (8)
N4—Co1—N5	84.9 (3)	O1—C3—C2	113.4 (8)
N1—Co1—N5	91.7 (3)	C5—C4—N2	107.5 (8)
N2—Co1—N3	85.0 (4)	C5—C4—H30	110.2
N4—Co1—N3	92.3 (3)	N2—C4—H30	110.2
N1—Co1—N3	91.5 (3)	C5—C4—H31	110.2
N5—Co1—N3	92.0 (3)	N2—C4—H31	110.2
N2—Co1—S1	91.4 (3)	H30—C4—H31	108.5
N4—Co1—S1	88.9 (2)	N3—C5—C4	109.0 (9)
N1—Co1—S1	87.5 (2)	N3—C5—H32	109.9
N5—Co1—S1	91.7 (2)	C4—C5—H32	109.9
S2—Co2—N8	177.1 (2)	N3—C5—H33	109.9
N6—Co2—N9	175.2 (4)	C4—C5—H33	109.9
N7—Co2—N10	174.5 (4)	H32—C5—H33	108.3
N10—Co2—N6	92.2 (4)	C7—C6—N4	108.0 (8)
N7—Co2—N6	91.7 (3)	C7—C6—H34	110.1
N10—Co2—N9	84.6 (4)	N4—C6—H34	110.1
N7—Co2—N9	91.7 (3)	C7—C6—H35	110.1
N10—Co2—N8	91.3 (4)	N4—C6—H35	110.1
N7—Co2—N8	84.7 (3)	H34—C6—H35	108.4
N6—Co2—N8	91.4 (3)	N5—C7—C6	108.5 (9)
N9—Co2—N8	92.3 (3)	N5—C7—H36	110.0
N10—Co2—S2	91.3 (3)	C6—C7—H36	110.0
N7—Co2—S2	92.7 (2)	N5—C7—H37	110.0
N6—Co2—S2	87.3 (2)	C6—C7—H37	110.0
N9—Co2—S2	89.2 (2)	H36—C7—H37	108.4
C1—S1—Co1	98.1 (3)	C9—C8—S2	109.8 (6)
C8—S2—Co2	98.1 (3)	C9—C8—H38	109.7
C3—O1—H1	102 (8)	S2—C8—H38	109.7
C10—O3—H2	109 (10)	C9—C8—H39	109.7
C2—N1—Co1	114.6 (5)	S2—C8—H39	109.7
C2—N1—H3	108.6	H38—C8—H39	108.2
Co1—N1—H3	108.6	C8—C9—C10	112.4 (7)
C2—N1—H4	108.6	C8—C9—N6	107.4 (7)
Co1—N1—H4	108.6	C10—C9—N6	110.3 (7)
H3—N1—H4	107.6	C8—C9—H40	108.9
C4—N2—Co1	110.9 (7)	C10—C9—H40	108.9
C4—N2—H5	109.5	N6—C9—H40	108.9
Co1—N2—H5	109.5	O4—C10—O3	124.5 (9)
C4—N2—H6	109.5	O4—C10—C9	125.8 (9)
Co1—N2—H6	109.5	O3—C10—C9	109.7 (8)
H5—N2—H6	108.0	N7—C11—C12	108.4 (8)
C5—N3—Co1	108.6 (7)	N7—C11—H41	110.0
C5—N3—H7	110.0	C12—C11—H41	110.0
Co1—N3—H7	110.0	N7—C11—H42	110.0
C5—N3—H8	110.0	C12—C11—H42	110.0
Co1—N3—H8	110.0	H41—C11—H42	108.4
H7—N3—H8	108.4	N8—C12—C11	109.0 (8)
C6—N4—Co1	109.8 (6)	N8—C12—H43	109.9
C6—N4—H9	109.7	C11—C12—H43	109.9
Co1—N4—H9	109.7	N8—C12—H44	109.9
C6—N4—H10	109.7	C11—C12—H44	109.9
Co1—N4—H10	109.7	H43—C12—H44	108.3
H9—N4—H10	108.2	N9—C13—C14	108.2 (17)
C7—N5—Co1	109.1 (7)	N9—C13—H45	110.1
C7—N5—H11	109.9	C14—C13—H45	110.1
Co1—N5—H11	109.9	N9—C13—H46	110.1
C7—N5—H12	109.9	C14—C13—H46	110.1
Co1—N5—H12	109.9	H45—C13—H46	108.4
H11—N5—H12	108.3	C13—C14—N10	105.4 (16)
C9—N6—Co2	113.7 (5)	C13—C14—H47	110.7
C9—N6—H13	108.8	N10—C14—H47	110.7
Co2—N6—H13	108.8	C13—C14—H48	110.7
C9—N6—H14	108.8	N10—C14—H48	110.7
Co2—N6—H14	108.8	H47—C14—H48	108.8
H13—N6—H14	107.7	C16—C15—N9	107 (3)
C11—N7—Co2	110.1 (6)	C16—C15—H49	110.3
C11—N7—H15	109.6	N9—C15—H49	110.3
Co2—N7—H15	109.6	C16—C15—H50	110.3
C11—N7—H16	109.6	N9—C15—H50	110.3
Co2—N7—H16	109.6	H49—C15—H50	108.6
H15—N7—H16	108.2	N10—C16—C15	104 (3)
C12—N8—Co2	110.0 (6)	N10—C16—H51	111.0
C12—N8—H17	109.7	C15—C16—H51	111.0
Co2—N8—H17	109.7	N10—C16—H52	111.0
C12—N8—H18	109.7	C15—C16—H52	111.0
Co2—N8—H18	109.7	H51—C16—H52	109.0
H17—N8—H18	108.2	O7—Cl1—O5	110.9 (7)
C13—N9—Co2	111.6 (8)	O7—Cl1—O6	109.2 (7)
C15—N9—Co2	106.3 (14)	O5—Cl1—O6	113.0 (7)
C13—N9—H19	109.3	O7—Cl1—O8	114.5 (11)
Co2—N9—H19	109.3	O5—Cl1—O8	103.9 (9)
C13—N9—H20	109.3	O6—Cl1—O8	105.2 (10)
Co2—N9—H20	109.3	O10—Cl2—O11	103.3 (10)
H19—N9—H20	108.0	O10—Cl2—O9	112.1 (8)
C15—N9—H21	110.5	O11—Cl2—O9	109.8 (9)
Co2—N9—H21	110.5	O10—Cl2—O12	110.9 (9)
C15—N9—H22	110.5	O11—Cl2—O12	103.3 (9)
Co2—N9—H22	110.5	O9—Cl2—O12	116.3 (8)
H21—N9—H22	108.7	O13—Cl3—O15	111.9 (7)
C16—N10—Co2	111.0 (15)	O13—Cl3—O16	108.3 (9)
C14—N10—Co2	108.7 (10)	O15—Cl3—O16	114.6 (7)
C14—N10—H23	109.9	O13—Cl3—O14	105.8 (9)
Co2—N10—H23	109.9	O15—Cl3—O14	109.6 (6)
C14—N10—H24	109.9	O16—Cl3—O14	106.2 (7)
Co2—N10—H24	109.9	O23—Cl4—O24	111.7 (8)
H23—N10—H24	108.3	O19—Cl4—O20	111.8 (8)
C16—N10—H25	109.4	O19—Cl4—O18	109.0 (7)
Co2—N10—H25	109.4	O20—Cl4—O18	109.5 (7)
C16—N10—H26	109.4	O23—Cl4—O22	110.2 (8)
Co2—N10—H26	109.4	O24—Cl4—O22	109.8 (8)
H25—N10—H26	108.0	O19—Cl4—O17	109.1 (7)
C2—C1—S1	108.8 (6)	O20—Cl4—O17	109.3 (7)
C2—C1—H27	109.9	O18—Cl4—O17	108.1 (7)
S1—C1—H27	109.9	O23—Cl4—O21	108.6 (8)
C2—C1—H28	109.9	O24—Cl4—O21	109.2 (7)
S1—C1—H28	109.9	O22—Cl4—O21	107.2 (8)
H27—C1—H28	108.3	H53—O25—H54	108 (6)
N1—C2—C3	111.4 (7)	H56—O26—H55	105 (6)
N1—C2—C1	107.8 (7)	H57—O27—H58	106 (6)
C3—C2—C1	110.9 (7)
N2—Co1—S1—C1	−100.5 (4)	S2—Co2—N9—C15	−103.8 (16)
N4—Co1—S1—C1	167.6 (4)	N6—Co2—N10—C16	157 (2)
N1—Co1—S1—C1	−8.9 (4)	N9—Co2—N10—C16	−19 (2)
N5—Co1—S1—C1	82.7 (4)	N8—Co2—N10—C16	−111 (2)
N10—Co2—S2—C8	86.2 (4)	S2—Co2—N10—C16	70 (2)
N7—Co2—S2—C8	−97.6 (4)	N6—Co2—N10—C14	−171.0 (13)
N6—Co2—S2—C8	−6.0 (4)	N9—Co2—N10—C14	12.6 (13)
N9—Co2—S2—C8	170.7 (4)	N8—Co2—N10—C14	−79.6 (13)
N2—Co1—N1—C2	72.3 (6)	S2—Co2—N10—C14	101.6 (13)
N5—Co1—N1—C2	−110.7 (6)	Co1—S1—C1—C2	34.6 (7)
N3—Co1—N1—C2	157.3 (6)	Co1—N1—C2—C3	167.9 (6)
S1—Co1—N1—C2	−19.1 (6)	Co1—N1—C2—C1	45.9 (8)
N4—Co1—N2—C4	−78.3 (7)	S1—C1—C2—N1	−52.6 (9)
N1—Co1—N2—C4	105.2 (7)	S1—C1—C2—C3	−174.8 (6)
N3—Co1—N2—C4	13.8 (7)	N1—C2—C3—O2	−18.5 (12)
S1—Co1—N2—C4	−167.2 (7)	C1—C2—C3—O2	101.6 (10)
N2—Co1—N3—C5	12.5 (7)	N1—C2—C3—O1	164.3 (7)
N4—Co1—N3—C5	104.2 (7)	C1—C2—C3—O1	−75.5 (10)
N1—Co1—N3—C5	−79.1 (7)	Co1—N2—C4—C5	−37.2 (11)
N5—Co1—N3—C5	−170.8 (7)	Co1—N3—C5—C4	−36.4 (10)
N2—Co1—N4—C6	164.6 (7)	N2—C4—C5—N3	47.8 (12)
N5—Co1—N4—C6	−12.2 (7)	Co1—N4—C6—C7	36.4 (11)
N3—Co1—N4—C6	79.5 (7)	Co1—N5—C7—C6	38.4 (11)
S1—Co1—N4—C6	−104.0 (7)	N4—C6—C7—N5	−48.9 (12)
N4—Co1—N5—C7	−14.5 (7)	Co2—S2—C8—C9	33.4 (7)
N1—Co1—N5—C7	161.8 (7)	S2—C8—C9—C10	−174.0 (7)
N3—Co1—N5—C7	−106.6 (7)	S2—C8—C9—N6	−52.6 (9)
S1—Co1—N5—C7	74.3 (7)	Co2—N6—C9—C8	48.2 (9)
N10—Co2—N6—C9	−112.7 (7)	Co2—N6—C9—C10	170.9 (6)
N7—Co2—N6—C9	71.2 (6)	C8—C9—C10—O4	105.2 (11)
N8—Co2—N6—C9	155.9 (6)	N6—C9—C10—O4	−14.6 (13)
S2—Co2—N6—C9	−21.5 (6)	C8—C9—C10—O3	−73.5 (10)
N6—Co2—N7—C11	109.5 (7)	N6—C9—C10—O3	166.8 (7)
N9—Co2—N7—C11	−73.9 (7)	Co2—N7—C11—C12	−39.7 (10)
N8—Co2—N7—C11	18.3 (7)	Co2—N8—C12—C11	−30.5 (10)
S2—Co2—N7—C11	−163.1 (6)	N7—C11—C12—N8	45.8 (11)
N10—Co2—N8—C12	−176.7 (6)	C15—N9—C13—C14	43 (3)
N7—Co2—N8—C12	7.2 (6)	Co2—N9—C13—C14	−41 (3)
N6—Co2—N8—C12	−84.5 (6)	N9—C13—C14—N10	50 (3)
N9—Co2—N8—C12	98.6 (6)	C16—N10—C14—C13	63 (3)
N10—Co2—N9—C13	16.0 (13)	Co2—N10—C14—C13	−36 (3)
N7—Co2—N9—C13	−168.2 (13)	C13—N9—C15—C16	−65 (4)
N8—Co2—N9—C13	107.1 (13)	Co2—N9—C15—C16	41 (4)
S2—Co2—N9—C13	−75.5 (13)	C14—N10—C16—C15	−45 (3)
N10—Co2—N9—C15	−12.3 (16)	Co2—N10—C16—C15	46 (4)
N7—Co2—N9—C15	163.6 (16)	N9—C15—C16—N10	−56 (5)
N8—Co2—N9—C15	78.8 (16)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N6—H13···O2	0.90	2.43	2.843 (10)	108
N8—H17···O2	0.90	2.10	2.947 (9)	157
N5—H12···O4	0.90	2.21	3.067 (11)	160
N1—H4···O9	0.90	2.21	3.030 (13)	151
N2—H6···O6	0.90	2.26	3.086 (13)	152
N3—H8···O15	0.90	2.23	3.061 (13)	154
N4—H10···O14	0.90	2.19	3.045 (12)	159
N8—H18···O7^i	0.90	2.20	3.084 (12)	167
N9—H20···O6^i	0.90	2.28	3.135 (13)	159
N9—H19···O10^i	0.90	2.20	3.059 (15)	160
N10—H25···O25	0.90	2.17	3.064 (12)	172
O1—H1···O25	0.89 (9)	1.77 (8)	2.630 (9)	162 (11)
O3—H2···O27	0.82 (11)	1.98 (10)	2.673 (10)	141 (12)
O25—H54···O26	0.85 (5)	1.87 (4)	2.696 (12)	165 (9)

Symmetry code: (i) −x+1, y+1/2, −z+2.