Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008979/fl6099sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008979/fl6099Isup2.hkl |
CCDC reference: 239076
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: X-SEED (Barbour, 2001) and SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000).
[Co4(C2F3O2)2(OH)4(C10H8N2)4]I2·2C2H3N·H2O | F(000) = 5936 |
Mr = 1508.45 | Dx = 1.790 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 5517 reflections |
a = 20.027 (1) Å | θ = 2.5–27.3° |
b = 18.774 (1) Å | µ = 2.35 mm−1 |
c = 29.771 (2) Å | T = 110 K |
V = 11194 (1) Å3 | Prism, brown |
Z = 8 | 0.29 × 0.25 × 0.11 mm |
SMART APEX CCD area-detector diffractometer | 12523 independent reflections |
Radiation source: fine-focus sealed tube | 8819 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.068 |
ω and φ scans | θmax = 27.5°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2003) | h = −25→23 |
Tmin = 0.549, Tmax = 0.782 | k = −24→24 |
72201 measured reflections | l = −38→23 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.139 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0647P)2 + 25.7334P] where P = (Fo2 + 2Fc2)/3 |
12523 reflections | (Δ/σ)max = 0.028 |
775 parameters | Δρmax = 1.67 e Å−3 |
119 restraints | Δρmin = −1.00 e Å−3 |
Experimental. Approximately a hemisphere of diffraction data in reciprocal space were collected by a combination of three sets of exposures: two 180° ω scans and one 120° φ scan. Exposure times of 30 s per frame and scan widths of 0.3° were used throughout the data collection. Crystal decay was monitored by analyzing duplicate reflections, and found to be negligible, therefore no decay correction was applied. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
I2 | 0.296668 (14) | 0.400138 (13) | 0.450074 (11) | 0.03723 (8) | |
Co1 | 0.43734 (3) | 0.31144 (2) | 0.320826 (17) | 0.01960 (12) | |
O1 | 0.44966 (13) | 0.20114 (11) | 0.32619 (8) | 0.0215 (6) | |
H1O | 0.4320 (18) | 0.1739 (16) | 0.3019 (9) | 0.069 (17)* | |
N1 | 0.41889 (16) | 0.42192 (14) | 0.31238 (11) | 0.0234 (8) | |
C1 | 0.4653 (2) | 0.47305 (18) | 0.31425 (14) | 0.0282 (10) | |
H1 | 0.5101 | 0.4597 | 0.3205 | 0.034* | |
I1A | 0.364753 (15) | 0.061955 (13) | 0.261046 (11) | 0.03361 (8) | 0.95 |
I1B | 0.3522 (3) | 0.0722 (3) | 0.2433 (2) | 0.03361 (8) | 0.05 |
Co2 | 0.42488 (3) | 0.18820 (2) | 0.393762 (18) | 0.02272 (12) | |
O2 | 0.42332 (12) | 0.29918 (11) | 0.38973 (8) | 0.0216 (6) | |
H2O | 0.3887 (7) | 0.3236 (12) | 0.4063 (8) | 0.066 (16)* | |
N2 | 0.33570 (16) | 0.31483 (14) | 0.29947 (10) | 0.0224 (8) | |
C2 | 0.4512 (2) | 0.54448 (19) | 0.30746 (14) | 0.0339 (11) | |
H2 | 0.4857 | 0.5793 | 0.3077 | 0.041* | |
Co3 | 0.52116 (3) | 0.30662 (2) | 0.413899 (18) | 0.02237 (12) | |
O3 | 0.52924 (13) | 0.19984 (11) | 0.39703 (9) | 0.0241 (6) | |
H3O | 0.5519 (9) | 0.1707 (10) | 0.4190 (6) | 0.055 (15)* | |
N3 | 0.32011 (18) | 0.17277 (16) | 0.39045 (11) | 0.0285 (8) | |
C3 | 0.3854 (2) | 0.56350 (18) | 0.30025 (16) | 0.0378 (12) | |
H3 | 0.3737 | 0.6122 | 0.2965 | 0.045* | |
Co4 | 0.55359 (3) | 0.20911 (2) | 0.329054 (18) | 0.02201 (12) | |
O4 | 0.53587 (13) | 0.31587 (11) | 0.34428 (9) | 0.0222 (6) | |
H4O | 0.5569 (17) | 0.3531 (14) | 0.3272 (12) | 0.085 (19)* | |
N4 | 0.41555 (18) | 0.07583 (15) | 0.39407 (11) | 0.0286 (9) | |
C4 | 0.3368 (2) | 0.51174 (19) | 0.29849 (15) | 0.0333 (11) | |
H4 | 0.2914 | 0.5244 | 0.2939 | 0.040* | |
O5 | 0.46842 (13) | 0.30578 (12) | 0.25254 (9) | 0.0248 (7) | |
N5 | 0.52437 (17) | 0.41605 (15) | 0.43030 (11) | 0.0270 (8) | |
C5 | 0.2415 (2) | 0.3892 (2) | 0.28443 (15) | 0.0344 (11) | |
H5 | 0.2228 | 0.4357 | 0.2831 | 0.041* | |
O6 | 0.55586 (13) | 0.22913 (12) | 0.25788 (9) | 0.0246 (7) | |
N6 | 0.61695 (17) | 0.31856 (15) | 0.44431 (11) | 0.0282 (9) | |
C6 | 0.2028 (2) | 0.3310 (2) | 0.27458 (15) | 0.0352 (11) | |
H6 | 0.1572 | 0.3365 | 0.2663 | 0.042* | |
O7 | 0.41777 (14) | 0.18869 (12) | 0.46542 (9) | 0.0308 (7) | |
N7 | 0.65964 (17) | 0.21521 (17) | 0.33497 (12) | 0.0302 (9) | |
C7 | 0.2318 (2) | 0.2636 (2) | 0.27697 (14) | 0.0310 (11) | |
H7 | 0.2066 | 0.2222 | 0.2698 | 0.037* | |
O8 | 0.48689 (14) | 0.28129 (13) | 0.48059 (9) | 0.0284 (7) | |
N8 | 0.58596 (17) | 0.10333 (15) | 0.31528 (11) | 0.0288 (9) | |
C8 | 0.2977 (2) | 0.25828 (19) | 0.28991 (14) | 0.0277 (10) | |
H8 | 0.3170 | 0.2122 | 0.2921 | 0.033* | |
C9 | 0.3550 (2) | 0.44045 (18) | 0.30352 (14) | 0.0261 (10) | |
C10 | 0.30814 (19) | 0.38028 (18) | 0.29645 (13) | 0.0247 (9) | |
C11 | 0.2741 (2) | 0.2242 (2) | 0.39259 (14) | 0.0312 (11) | |
H11 | 0.2887 | 0.2722 | 0.3938 | 0.037* | |
C12 | 0.2065 (2) | 0.2108 (2) | 0.39319 (16) | 0.0395 (12) | |
H12 | 0.1753 | 0.2489 | 0.3948 | 0.047* | |
C13 | 0.1850 (3) | 0.1415 (3) | 0.39137 (18) | 0.0516 (15) | |
H13 | 0.1387 | 0.1308 | 0.3913 | 0.062* | |
C14 | 0.2324 (2) | 0.0869 (2) | 0.38961 (17) | 0.0440 (13) | |
H14 | 0.2186 | 0.0385 | 0.3890 | 0.053* | |
C15 | 0.3415 (3) | −0.0222 (2) | 0.38323 (18) | 0.0516 (14) | |
H15 | 0.2973 | −0.0393 | 0.3790 | 0.062* | |
C16 | 0.3937 (3) | −0.0685 (2) | 0.38442 (19) | 0.0606 (17) | |
H16 | 0.3865 | −0.1181 | 0.3802 | 0.073* | |
C17 | 0.4569 (3) | −0.0430 (2) | 0.39176 (18) | 0.0538 (15) | |
H17 | 0.4937 | −0.0747 | 0.3938 | 0.065* | |
C18 | 0.4663 (2) | 0.0298 (2) | 0.39609 (14) | 0.0357 (12) | |
H18 | 0.5102 | 0.0476 | 0.4007 | 0.043* | |
C19 | 0.2993 (2) | 0.1042 (2) | 0.38882 (14) | 0.0348 (11) | |
C20 | 0.3536 (2) | 0.05043 (19) | 0.38835 (14) | 0.0333 (11) | |
C21 | 0.4749 (2) | 0.4625 (2) | 0.42177 (15) | 0.0366 (12) | |
H21 | 0.4364 | 0.4464 | 0.4061 | 0.044* | |
C22 | 0.4782 (3) | 0.5328 (2) | 0.4349 (2) | 0.0574 (16) | |
H22 | 0.4422 | 0.5643 | 0.4289 | 0.069* | |
C23 | 0.5338 (3) | 0.5563 (2) | 0.4567 (2) | 0.080 (2) | |
H23 | 0.5375 | 0.6050 | 0.4650 | 0.097* | |
C24 | 0.5846 (3) | 0.5093 (2) | 0.4666 (2) | 0.0665 (17) | |
H24 | 0.6228 | 0.5245 | 0.4829 | 0.080* | |
C25 | 0.6870 (2) | 0.3960 (2) | 0.48694 (16) | 0.0433 (13) | |
H25 | 0.6952 | 0.4422 | 0.4988 | 0.052* | |
C26 | 0.7318 (2) | 0.3420 (2) | 0.49523 (15) | 0.0401 (12) | |
H26 | 0.7714 | 0.3504 | 0.5121 | 0.048* | |
C27 | 0.7175 (2) | 0.2747 (2) | 0.47824 (15) | 0.0387 (12) | |
H27 | 0.7464 | 0.2356 | 0.4839 | 0.046* | |
C28 | 0.6604 (2) | 0.2664 (2) | 0.45307 (15) | 0.0358 (12) | |
H28 | 0.6513 | 0.2205 | 0.4411 | 0.043* | |
C29 | 0.5786 (2) | 0.43829 (19) | 0.45204 (15) | 0.0353 (11) | |
C30 | 0.6302 (2) | 0.38387 (19) | 0.46154 (15) | 0.0332 (11) | |
C31 | 0.6951 (2) | 0.2738 (2) | 0.34421 (15) | 0.0363 (12) | |
H59 | 0.6711 | 0.3163 | 0.3501 | 0.044* | |
C32 | 0.7633 (2) | 0.2773 (3) | 0.34585 (18) | 0.0538 (15) | |
H54 | 0.7859 | 0.3197 | 0.3543 | 0.065* | |
C33 | 0.7974 (3) | 0.2167 (4) | 0.3347 (3) | 0.094 (3) | |
H10 | 0.8448 | 0.2171 | 0.3335 | 0.112* | |
C34 | 0.7627 (3) | 0.1554 (4) | 0.3254 (3) | 0.093 (3) | |
H73 | 0.7862 | 0.1131 | 0.3178 | 0.111* | |
C35 | 0.6786 (3) | 0.0227 (3) | 0.31318 (17) | 0.0517 (14) | |
H64 | 0.7254 | 0.0151 | 0.3151 | 0.062* | |
C36 | 0.6363 (3) | −0.0326 (2) | 0.30523 (17) | 0.0510 (14) | |
H42 | 0.6534 | −0.0796 | 0.3025 | 0.061* | |
C37 | 0.5691 (3) | −0.0207 (2) | 0.30110 (15) | 0.0422 (13) | |
H44 | 0.5394 | −0.0589 | 0.2948 | 0.051* | |
C38 | 0.5452 (2) | 0.0482 (2) | 0.30623 (14) | 0.0339 (11) | |
H48 | 0.4986 | 0.0567 | 0.3033 | 0.041* | |
C39 | 0.6518 (2) | 0.0909 (2) | 0.31838 (15) | 0.0375 (12) | |
C40 | 0.6936 (2) | 0.1552 (3) | 0.32697 (16) | 0.0418 (13) | |
C41 | 0.51367 (19) | 0.26641 (18) | 0.23791 (13) | 0.0240 (9) | |
C43 | 0.4479 (2) | 0.23181 (19) | 0.48984 (14) | 0.0286 (10) | |
C44A | 0.4364 (2) | 0.22163 (19) | 0.54045 (15) | 0.0399 (12) | 0.44 |
F43A | 0.4243 (4) | 0.1552 (3) | 0.5538 (2) | 0.051 (2) | 0.44 |
F43C | 0.4879 (4) | 0.2448 (4) | 0.5650 (2) | 0.065 (3) | 0.44 |
F43B | 0.3854 (4) | 0.2642 (4) | 0.5534 (3) | 0.063 (2) | 0.44 |
C44B | 0.4364 (2) | 0.22163 (19) | 0.54045 (15) | 0.0399 (12) | 0.27 |
F43F | 0.4647 (7) | 0.2715 (6) | 0.5658 (4) | 0.067 (4) | 0.27 |
F43E | 0.3707 (4) | 0.2191 (8) | 0.5479 (4) | 0.065 (4) | 0.27 |
F43D | 0.4636 (6) | 0.1585 (5) | 0.5519 (4) | 0.066 (4) | 0.27 |
C44C | 0.4364 (2) | 0.22163 (19) | 0.54045 (15) | 0.0399 (12) | 0.29 |
F43I | 0.4113 (8) | 0.2755 (6) | 0.5629 (4) | 0.066 (4) | 0.29 |
F43H | 0.3961 (6) | 0.1687 (5) | 0.5513 (3) | 0.039 (3) | 0.29 |
F43G | 0.4949 (7) | 0.2105 (6) | 0.5626 (4) | 0.063 (4) | 0.29 |
O1S | 0.6313 (2) | 0.4298 (2) | 0.32043 (17) | 0.0936 (16) | |
H1SA | 0.6520 (17) | 0.4431 (19) | 0.3489 (5) | 0.112* | |
H1SB | 0.636 (3) | 0.4702 (11) | 0.2995 (7) | 0.112* | |
N1SB | 0.5931 (4) | 0.0982 (4) | 0.4584 (3) | 0.0594 (11)* | 0.43 |
C1SB | 0.6110 (4) | 0.0501 (4) | 0.4777 (3) | 0.0594 (11)* | 0.43 |
C2SB | 0.6352 (7) | −0.0116 (6) | 0.5019 (4) | 0.0594 (11)* | 0.43 |
H2S4 | 0.6769 | −0.0283 | 0.4883 | 0.089* | 0.43 |
H2S5 | 0.6017 | −0.0497 | 0.5005 | 0.089* | 0.43 |
H2S6 | 0.6433 | 0.0012 | 0.5334 | 0.089* | 0.43 |
N1SA | 0.6150 (3) | 0.0923 (3) | 0.4401 (2) | 0.0594 (11)* | 0.57 |
C1SA | 0.6291 (3) | 0.0444 (3) | 0.4610 (2) | 0.0594 (11)* | 0.57 |
C2SA | 0.6485 (6) | −0.0171 (4) | 0.4874 (3) | 0.0594 (11)* | 0.57 |
H2S1 | 0.6718 | −0.0513 | 0.4681 | 0.089* | 0.57 |
H2S2 | 0.6085 | −0.0396 | 0.5001 | 0.089* | 0.57 |
H2S3 | 0.6781 | −0.0020 | 0.5118 | 0.089* | 0.57 |
N2SB | 0.6861 (13) | 0.5132 (15) | 0.3849 (8) | 0.127 (2)* | 0.25 |
C3SB | 0.6784 (12) | 0.5672 (14) | 0.4008 (8) | 0.127 (2)* | 0.25 |
C4SB | 0.668 (2) | 0.6369 (16) | 0.4204 (12) | 0.127 (2)* | 0.25 |
H4S4 | 0.6229 | 0.6539 | 0.4126 | 0.191* | 0.25 |
H4S5 | 0.7011 | 0.6702 | 0.4087 | 0.191* | 0.25 |
H4S6 | 0.6719 | 0.6337 | 0.4532 | 0.191* | 0.25 |
N2SA | 0.7149 (4) | 0.4791 (5) | 0.3888 (3) | 0.127 (2)* | 0.75 |
C3SA | 0.7191 (4) | 0.5330 (5) | 0.4054 (3) | 0.127 (2)* | 0.75 |
C4SA | 0.7236 (8) | 0.6028 (5) | 0.4259 (4) | 0.127 (2)* | 0.75 |
H4S1 | 0.6802 | 0.6268 | 0.4238 | 0.191* | 0.75 |
H4S2 | 0.7575 | 0.6312 | 0.4103 | 0.191* | 0.75 |
H4S3 | 0.7361 | 0.5977 | 0.4576 | 0.191* | 0.75 |
F42A | 0.57495 (15) | 0.2445 (2) | 0.17015 (10) | 0.0703 (11) | |
F42C | 0.47636 (15) | 0.20765 (14) | 0.17241 (9) | 0.0547 (8) | |
F42B | 0.4939 (2) | 0.31733 (13) | 0.16567 (9) | 0.0753 (11) | |
C42 | 0.5152 (2) | 0.26139 (18) | 0.18648 (14) | 0.0293 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
I2 | 0.02898 (15) | 0.02483 (11) | 0.05786 (19) | −0.00110 (10) | −0.00585 (14) | −0.01132 (12) |
Co1 | 0.0210 (3) | 0.01126 (18) | 0.0265 (3) | 0.00018 (18) | −0.0039 (2) | −0.00075 (18) |
O1 | 0.0241 (14) | 0.0154 (10) | 0.0251 (14) | 0.0001 (10) | −0.0042 (12) | −0.0029 (10) |
N1 | 0.0281 (18) | 0.0181 (13) | 0.0240 (17) | 0.0010 (12) | −0.0043 (14) | 0.0004 (12) |
C1 | 0.028 (2) | 0.0164 (15) | 0.040 (2) | −0.0010 (15) | −0.0107 (19) | −0.0004 (16) |
I1A | 0.02909 (15) | 0.02071 (11) | 0.05103 (19) | −0.00373 (11) | −0.00273 (14) | −0.00458 (12) |
I1B | 0.02909 (15) | 0.02071 (11) | 0.05103 (19) | −0.00373 (11) | −0.00273 (14) | −0.00458 (12) |
Co2 | 0.0291 (3) | 0.01246 (19) | 0.0267 (3) | −0.00248 (19) | −0.0028 (2) | −0.00094 (19) |
O2 | 0.0218 (14) | 0.0152 (10) | 0.0279 (14) | −0.0009 (10) | −0.0028 (12) | −0.0029 (10) |
N2 | 0.0265 (17) | 0.0171 (12) | 0.0235 (17) | 0.0000 (12) | −0.0045 (14) | 0.0004 (12) |
C2 | 0.047 (3) | 0.0175 (16) | 0.037 (2) | −0.0038 (17) | −0.004 (2) | −0.0004 (16) |
Co3 | 0.0262 (3) | 0.01290 (19) | 0.0280 (3) | −0.00040 (18) | −0.0068 (2) | −0.00279 (19) |
O3 | 0.0298 (15) | 0.0149 (10) | 0.0276 (14) | 0.0012 (10) | −0.0077 (12) | 0.0001 (10) |
N3 | 0.036 (2) | 0.0233 (14) | 0.0265 (18) | −0.0089 (14) | 0.0012 (16) | −0.0016 (13) |
C3 | 0.045 (3) | 0.0118 (15) | 0.057 (3) | 0.0050 (16) | −0.002 (2) | −0.0025 (17) |
Co4 | 0.0225 (3) | 0.01451 (19) | 0.0290 (3) | 0.00154 (19) | −0.0046 (2) | −0.00179 (19) |
O4 | 0.0242 (14) | 0.0139 (10) | 0.0286 (14) | −0.0017 (10) | −0.0075 (12) | −0.0008 (10) |
N4 | 0.040 (2) | 0.0180 (13) | 0.0273 (18) | −0.0013 (14) | 0.0017 (16) | −0.0008 (13) |
C4 | 0.032 (2) | 0.0197 (16) | 0.048 (3) | 0.0086 (16) | 0.003 (2) | −0.0014 (17) |
O5 | 0.0278 (15) | 0.0202 (11) | 0.0264 (14) | 0.0038 (10) | −0.0018 (12) | 0.0008 (10) |
N5 | 0.035 (2) | 0.0169 (13) | 0.0286 (18) | 0.0006 (13) | −0.0085 (16) | −0.0035 (12) |
C5 | 0.031 (2) | 0.0257 (18) | 0.047 (3) | 0.0028 (17) | −0.001 (2) | 0.0030 (18) |
O6 | 0.0224 (14) | 0.0209 (11) | 0.0306 (15) | 0.0036 (10) | −0.0004 (12) | 0.0001 (10) |
N6 | 0.0334 (19) | 0.0192 (13) | 0.0320 (19) | −0.0012 (13) | −0.0081 (16) | −0.0014 (13) |
C6 | 0.020 (2) | 0.039 (2) | 0.046 (3) | 0.0007 (17) | −0.005 (2) | 0.0041 (19) |
O7 | 0.0395 (17) | 0.0204 (11) | 0.0325 (16) | −0.0040 (11) | −0.0014 (14) | −0.0013 (11) |
N7 | 0.0240 (18) | 0.0355 (16) | 0.031 (2) | 0.0042 (14) | −0.0027 (16) | 0.0001 (15) |
C7 | 0.030 (2) | 0.0252 (17) | 0.037 (2) | −0.0070 (16) | −0.006 (2) | 0.0006 (17) |
O8 | 0.0356 (16) | 0.0223 (11) | 0.0273 (15) | −0.0009 (11) | −0.0059 (13) | −0.0033 (11) |
N8 | 0.034 (2) | 0.0219 (14) | 0.0302 (19) | 0.0088 (14) | −0.0024 (16) | −0.0055 (13) |
C8 | 0.029 (2) | 0.0204 (16) | 0.033 (2) | −0.0005 (15) | −0.0017 (19) | −0.0011 (16) |
C9 | 0.028 (2) | 0.0198 (15) | 0.030 (2) | 0.0001 (15) | 0.0002 (18) | −0.0015 (15) |
C10 | 0.024 (2) | 0.0200 (15) | 0.030 (2) | 0.0012 (15) | 0.0026 (18) | 0.0023 (15) |
C11 | 0.036 (2) | 0.0253 (17) | 0.032 (2) | −0.0045 (17) | −0.006 (2) | 0.0050 (16) |
C12 | 0.035 (3) | 0.033 (2) | 0.051 (3) | −0.0053 (18) | −0.006 (2) | 0.0074 (19) |
C13 | 0.037 (3) | 0.049 (3) | 0.070 (4) | −0.016 (2) | −0.004 (3) | 0.003 (2) |
C14 | 0.048 (3) | 0.0245 (18) | 0.059 (3) | −0.0145 (19) | −0.004 (3) | 0.0006 (19) |
C15 | 0.064 (3) | 0.0240 (18) | 0.067 (3) | −0.021 (2) | 0.021 (3) | −0.008 (2) |
C16 | 0.084 (4) | 0.0157 (17) | 0.082 (4) | −0.009 (2) | 0.037 (3) | −0.013 (2) |
C17 | 0.071 (4) | 0.0166 (17) | 0.074 (4) | 0.005 (2) | 0.022 (3) | 0.002 (2) |
C18 | 0.052 (3) | 0.0211 (17) | 0.034 (2) | −0.0004 (18) | 0.002 (2) | 0.0017 (17) |
C19 | 0.049 (3) | 0.0248 (17) | 0.031 (2) | −0.0152 (18) | 0.001 (2) | −0.0029 (16) |
C20 | 0.052 (3) | 0.0226 (17) | 0.025 (2) | −0.0087 (18) | 0.010 (2) | −0.0013 (16) |
C21 | 0.040 (3) | 0.0256 (18) | 0.045 (3) | 0.0041 (17) | −0.014 (2) | −0.0092 (18) |
C22 | 0.053 (3) | 0.0250 (19) | 0.094 (4) | 0.015 (2) | −0.032 (3) | −0.018 (2) |
C23 | 0.094 (4) | 0.026 (2) | 0.121 (5) | 0.022 (2) | −0.064 (4) | −0.033 (3) |
C24 | 0.068 (3) | 0.0241 (19) | 0.107 (4) | 0.004 (2) | −0.054 (3) | −0.020 (2) |
C25 | 0.049 (3) | 0.0283 (19) | 0.053 (3) | −0.0069 (19) | −0.028 (2) | −0.0058 (19) |
C26 | 0.042 (3) | 0.039 (2) | 0.039 (3) | −0.007 (2) | −0.022 (2) | −0.0012 (19) |
C27 | 0.038 (3) | 0.036 (2) | 0.042 (3) | 0.0073 (19) | −0.010 (2) | 0.0054 (19) |
C28 | 0.041 (3) | 0.0246 (17) | 0.042 (3) | 0.0020 (17) | −0.009 (2) | −0.0038 (18) |
C29 | 0.041 (3) | 0.0184 (16) | 0.046 (3) | 0.0011 (16) | −0.019 (2) | −0.0080 (17) |
C30 | 0.037 (2) | 0.0228 (16) | 0.040 (2) | −0.0038 (17) | −0.014 (2) | −0.0035 (17) |
C31 | 0.029 (2) | 0.042 (2) | 0.038 (3) | −0.0067 (18) | −0.003 (2) | 0.0054 (19) |
C32 | 0.028 (3) | 0.073 (3) | 0.060 (3) | −0.017 (2) | 0.006 (3) | −0.008 (3) |
C33 | 0.024 (3) | 0.107 (5) | 0.150 (7) | −0.005 (3) | 0.010 (4) | −0.050 (5) |
C34 | 0.026 (3) | 0.091 (4) | 0.161 (7) | 0.012 (3) | 0.008 (4) | −0.054 (4) |
C35 | 0.048 (3) | 0.053 (2) | 0.054 (3) | 0.031 (2) | −0.011 (3) | −0.017 (2) |
C36 | 0.074 (4) | 0.036 (2) | 0.044 (3) | 0.026 (2) | −0.002 (3) | −0.008 (2) |
C37 | 0.072 (3) | 0.0220 (17) | 0.033 (2) | 0.006 (2) | 0.003 (2) | −0.0021 (17) |
C38 | 0.045 (3) | 0.0262 (18) | 0.031 (2) | 0.0022 (18) | −0.002 (2) | 0.0000 (17) |
C39 | 0.037 (3) | 0.041 (2) | 0.035 (2) | 0.0142 (19) | −0.002 (2) | −0.0134 (19) |
C40 | 0.030 (3) | 0.056 (3) | 0.039 (3) | 0.012 (2) | −0.002 (2) | −0.015 (2) |
C41 | 0.025 (2) | 0.0186 (15) | 0.029 (2) | −0.0075 (14) | −0.0003 (17) | 0.0010 (15) |
C43 | 0.035 (2) | 0.0218 (16) | 0.029 (2) | 0.0059 (16) | −0.0044 (19) | −0.0009 (16) |
C44A | 0.054 (3) | 0.034 (2) | 0.032 (2) | −0.006 (2) | 0.002 (2) | −0.0072 (18) |
F43A | 0.069 (5) | 0.030 (3) | 0.054 (4) | 0.006 (3) | −0.005 (4) | 0.007 (3) |
F43C | 0.092 (6) | 0.079 (5) | 0.025 (4) | −0.028 (5) | −0.009 (4) | 0.002 (4) |
F43B | 0.058 (5) | 0.081 (5) | 0.051 (5) | 0.019 (4) | 0.013 (4) | −0.011 (4) |
C44B | 0.054 (3) | 0.034 (2) | 0.032 (2) | −0.006 (2) | 0.002 (2) | −0.0072 (18) |
F43F | 0.099 (9) | 0.070 (7) | 0.033 (6) | −0.051 (7) | −0.009 (7) | −0.019 (5) |
F43E | 0.044 (6) | 0.112 (9) | 0.039 (6) | −0.016 (7) | 0.021 (5) | −0.003 (7) |
F43D | 0.095 (9) | 0.068 (7) | 0.034 (6) | 0.032 (7) | −0.008 (6) | 0.022 (5) |
C44C | 0.054 (3) | 0.034 (2) | 0.032 (2) | −0.006 (2) | 0.002 (2) | −0.0072 (18) |
F43I | 0.110 (11) | 0.052 (6) | 0.035 (6) | −0.007 (7) | 0.000 (7) | −0.016 (5) |
F43H | 0.055 (7) | 0.036 (5) | 0.027 (5) | −0.007 (5) | 0.003 (5) | 0.004 (4) |
F43G | 0.088 (8) | 0.066 (7) | 0.037 (6) | −0.024 (6) | −0.021 (6) | 0.024 (5) |
O1S | 0.055 (3) | 0.088 (3) | 0.137 (4) | 0.020 (2) | 0.030 (3) | 0.062 (3) |
F42A | 0.0443 (18) | 0.130 (3) | 0.0363 (17) | 0.0133 (19) | 0.0084 (14) | −0.0041 (18) |
F42C | 0.071 (2) | 0.0491 (14) | 0.0437 (16) | −0.0208 (14) | −0.0039 (15) | −0.0076 (13) |
F42B | 0.158 (3) | 0.0340 (13) | 0.0341 (16) | 0.0388 (17) | 0.0113 (19) | 0.0088 (11) |
C42 | 0.032 (2) | 0.0202 (16) | 0.036 (2) | 0.0011 (16) | 0.0028 (19) | 0.0025 (16) |
Co1—O2 | 2.083 (3) | C14—C19 | 1.380 (6) |
Co1—O1 | 2.091 (2) | C14—H14 | 0.9500 |
Co1—O4 | 2.095 (3) | C15—C16 | 1.360 (7) |
Co1—N1 | 2.122 (3) | C15—C20 | 1.394 (5) |
Co1—O5 | 2.129 (3) | C15—H15 | 0.9500 |
Co1—N2 | 2.134 (3) | C16—C17 | 1.370 (8) |
Co1—Co4 | 3.0283 (7) | C16—H16 | 0.9500 |
O1—Co2 | 2.086 (3) | C17—C18 | 1.386 (5) |
O1—Co4 | 2.088 (3) | C17—H17 | 0.9500 |
O1—H1O | 0.952 (18) | C18—H18 | 0.9500 |
N1—C1 | 1.338 (5) | C19—C20 | 1.484 (6) |
N1—C9 | 1.353 (5) | C21—C22 | 1.377 (6) |
C1—C2 | 1.385 (5) | C21—H21 | 0.9500 |
C1—H1 | 0.9500 | C22—C23 | 1.362 (7) |
Co2—O2 | 2.087 (2) | C22—H22 | 0.9500 |
Co2—O3 | 2.104 (3) | C23—C24 | 1.379 (7) |
Co2—N4 | 2.118 (3) | C23—H23 | 0.9500 |
Co2—N3 | 2.120 (4) | C24—C29 | 1.407 (5) |
Co2—O7 | 2.138 (3) | C24—H24 | 0.9500 |
Co2—Co3 | 3.0034 (7) | C25—C26 | 1.377 (6) |
Co2—Co4 | 3.2419 (8) | C25—C30 | 1.385 (6) |
O2—Co3 | 2.092 (3) | C25—H25 | 0.9500 |
O2—H2O | 0.967 (19) | C26—C27 | 1.390 (6) |
N2—C8 | 1.337 (5) | C26—H26 | 0.9500 |
N2—C10 | 1.350 (4) | C27—C28 | 1.376 (6) |
C2—C3 | 1.383 (6) | C27—H27 | 0.9500 |
C2—H2 | 0.9500 | C28—H28 | 0.9500 |
Co3—O3 | 2.073 (2) | C29—C30 | 1.481 (6) |
Co3—O4 | 2.101 (3) | C31—C32 | 1.368 (6) |
Co3—N5 | 2.113 (3) | C31—H59 | 0.9500 |
Co3—N6 | 2.133 (3) | C32—C33 | 1.366 (8) |
Co3—O8 | 2.154 (3) | C32—H54 | 0.9500 |
Co3—Co4 | 3.1864 (7) | C33—C34 | 1.373 (9) |
O3—Co4 | 2.089 (3) | C33—H10 | 0.9500 |
O3—H3O | 0.966 (9) | C34—C40 | 1.386 (7) |
N3—C11 | 1.336 (5) | C34—H73 | 0.9500 |
N3—C19 | 1.354 (5) | C35—C36 | 1.361 (7) |
C3—C4 | 1.376 (6) | C35—C39 | 1.396 (6) |
C3—H3 | 0.9500 | C35—H64 | 0.9500 |
Co4—O4 | 2.085 (2) | C36—C37 | 1.370 (7) |
Co4—N8 | 2.129 (3) | C36—H42 | 0.9500 |
Co4—N7 | 2.134 (3) | C37—C38 | 1.388 (5) |
Co4—O6 | 2.152 (3) | C37—H44 | 0.9500 |
O4—H4O | 0.962 (18) | C38—H48 | 0.9500 |
N4—C18 | 1.335 (5) | C39—C40 | 1.490 (6) |
N4—C20 | 1.340 (6) | C41—C42 | 1.534 (6) |
C4—C9 | 1.395 (5) | C43—C44A | 1.537 (6) |
C4—H4 | 0.9500 | C44A—F43A | 1.331 (6) |
O5—C41 | 1.248 (4) | C44A—F43C | 1.336 (8) |
N5—C29 | 1.331 (5) | C44A—F43B | 1.353 (7) |
N5—C21 | 1.344 (5) | O1S—H1SA | 0.977 (16) |
C5—C6 | 1.372 (6) | O1S—H1SB | 0.988 (16) |
C5—C10 | 1.392 (6) | N1SB—C1SB | 1.1291 |
C5—H5 | 0.9500 | C1SB—C2SB | 1.4491 |
O6—C41 | 1.248 (4) | C2SB—H2S4 | 0.9800 |
N6—C28 | 1.336 (5) | C2SB—H2S5 | 0.9800 |
N6—C30 | 1.355 (5) | C2SB—H2S6 | 0.9800 |
C6—C7 | 1.394 (6) | N1SA—C1SA | 1.1291 |
C6—H6 | 0.9500 | C1SA—C2SA | 1.4491 |
O7—C43 | 1.245 (5) | C2SA—H2S1 | 0.9800 |
N7—C31 | 1.338 (5) | C2SA—H2S2 | 0.9800 |
N7—C40 | 1.337 (6) | C2SA—H2S3 | 0.9800 |
C7—C8 | 1.379 (6) | N2SB—C3SB | 1.1290 |
C7—H7 | 0.9500 | C3SB—C4SB | 1.4491 |
O8—C43 | 1.244 (5) | C4SB—H4S4 | 0.9800 |
N8—C39 | 1.342 (6) | C4SB—H4S5 | 0.9800 |
N8—C38 | 1.346 (5) | C4SB—H4S6 | 0.9800 |
C8—H8 | 0.9500 | N2SA—C3SA | 1.1290 |
C9—C10 | 1.483 (5) | C3SA—C4SA | 1.4491 |
C11—C12 | 1.378 (6) | C4SA—H4S1 | 0.9800 |
C11—H11 | 0.9500 | C4SA—H4S2 | 0.9800 |
C12—C13 | 1.372 (6) | C4SA—H4S3 | 0.9800 |
C12—H12 | 0.9500 | F42A—C42 | 1.330 (5) |
C13—C14 | 1.397 (7) | F42C—C42 | 1.341 (5) |
C13—H13 | 0.9500 | F42B—C42 | 1.292 (5) |
O2—Co1—O1 | 80.29 (9) | C41—O6—Co4 | 123.6 (2) |
O2—Co1—O4 | 78.6 (1) | C28—N6—C30 | 117.5 (4) |
O1—Co1—O4 | 84.42 (9) | C28—N6—Co3 | 126.3 (3) |
O2—Co1—N1 | 101.6 (1) | C30—N6—Co3 | 115.6 (3) |
O1—Co1—N1 | 175.91 (11) | C5—C6—C7 | 118.5 (4) |
O4—Co1—N1 | 99.5 (1) | C5—C6—H6 | 120.8 |
O2—Co1—O5 | 166.98 (10) | C7—C6—H6 | 120.8 |
O1—Co1—O5 | 89.37 (9) | C43—O7—Co2 | 123.6 (3) |
O4—Co1—O5 | 92.57 (10) | C31—N7—C40 | 117.3 (4) |
N1—Co1—O5 | 89.2 (1) | C31—N7—Co4 | 126.2 (3) |
O2—Co1—N2 | 99.68 (11) | C40—N7—Co4 | 116.4 (3) |
O1—Co1—N2 | 99.49 (10) | C8—C7—C6 | 118.7 (4) |
O4—Co1—N2 | 175.47 (10) | C8—C7—H7 | 120.7 |
N1—Co1—N2 | 76.7 (1) | C6—C7—H7 | 120.7 |
O5—Co1—N2 | 89.7 (1) | C43—O8—Co3 | 124.7 (3) |
O2—Co1—Co4 | 87.36 (7) | C39—N8—C38 | 118.5 (3) |
N1—Co1—Co4 | 139.78 (9) | C39—N8—Co4 | 116.6 (3) |
O5—Co1—Co4 | 79.68 (7) | C38—N8—Co4 | 124.8 (3) |
N2—Co1—Co4 | 140.94 (7) | N2—C8—C7 | 123.1 (3) |
Co2—O1—Co4 | 101.9 (1) | N2—C8—H8 | 118.4 |
Co2—O1—Co1 | 99.3 (1) | C7—C8—H8 | 118.4 |
Co4—O1—Co1 | 92.85 (9) | N1—C9—C4 | 120.9 (3) |
Co2—O1—H1O | 125 (2) | N1—C9—C10 | 115.5 (3) |
Co4—O1—H1O | 116 (2) | C4—C9—C10 | 123.5 (4) |
Co1—O1—H1O | 115 (2) | N2—C10—C5 | 121.3 (3) |
C1—N1—C9 | 118.8 (3) | N2—C10—C9 | 115.2 (3) |
C1—N1—Co1 | 125.1 (3) | C5—C10—C9 | 123.4 (3) |
C9—N1—Co1 | 116.1 (2) | N3—C11—C12 | 123.2 (4) |
N1—C1—C2 | 123.2 (4) | N3—C11—H11 | 118.4 |
N1—C1—H1 | 118.4 | C12—C11—H11 | 118.4 |
C2—C1—H1 | 118.4 | C13—C12—C11 | 118.7 (4) |
O1—Co2—O2 | 80.32 (9) | C13—C12—H12 | 120.7 |
O1—Co2—O3 | 78.2 (1) | C11—C12—H12 | 120.7 |
O2—Co2—O3 | 85.05 (9) | C12—C13—C14 | 119.0 (5) |
O1—Co2—N4 | 98.1 (1) | C12—C13—H13 | 120.5 |
O2—Co2—N4 | 173.35 (12) | C14—C13—H13 | 120.5 |
O3—Co2—N4 | 101.0 (1) | C19—C14—C13 | 119.2 (4) |
O1—Co2—N3 | 101.9 (1) | C19—C14—H14 | 120.4 |
O2—Co2—N3 | 96.84 (11) | C13—C14—H14 | 120.4 |
O3—Co2—N3 | 178.11 (10) | C16—C15—C20 | 119.2 (5) |
N4—Co2—N3 | 77.10 (13) | C16—C15—H15 | 120.4 |
O1—Co2—O7 | 167.81 (10) | C20—C15—H15 | 120.4 |
O2—Co2—O7 | 92.98 (10) | C15—C16—C17 | 119.4 (4) |
O3—Co2—O7 | 91.12 (11) | C15—C16—H16 | 120.3 |
N4—Co2—O7 | 89.67 (11) | C17—C16—H16 | 120.3 |
N3—Co2—O7 | 88.91 (12) | C16—C17—C18 | 119.0 (5) |
O1—Co2—Co3 | 87.33 (7) | C16—C17—H17 | 120.5 |
N4—Co2—Co3 | 142.48 (10) | C18—C17—H17 | 120.5 |
N3—Co2—Co3 | 138.22 (8) | N4—C18—C17 | 122.0 (5) |
O7—Co2—Co3 | 80.82 (7) | N4—C18—H18 | 119.0 |
O2—Co2—Co4 | 81.77 (7) | C17—C18—H18 | 119.0 |
N4—Co2—Co4 | 101.14 (10) | N3—C19—C14 | 121.5 (4) |
N3—Co2—Co4 | 140.87 (9) | N3—C19—C20 | 114.9 (4) |
O7—Co2—Co4 | 130.19 (8) | C14—C19—C20 | 123.6 (4) |
Co3—Co2—Co4 | 61.21 (2) | N4—C20—C15 | 121.6 (4) |
Co1—O2—Co2 | 99.5 (1) | N4—C20—C19 | 115.8 (3) |
Co1—O2—Co3 | 101.8 (1) | C15—C20—C19 | 122.6 (4) |
Co2—O2—Co3 | 91.88 (9) | N5—C21—C22 | 122.2 (4) |
Co1—O2—H2O | 123.1 (17) | N5—C21—H21 | 118.9 |
Co2—O2—H2O | 117.1 (15) | C22—C21—H21 | 118.9 |
Co3—O2—H2O | 117.7 (12) | C23—C22—C21 | 119.0 (4) |
C8—N2—C10 | 118.4 (3) | C23—C22—H22 | 120.5 |
C8—N2—Co1 | 125.7 (2) | C21—C22—H22 | 120.5 |
C10—N2—Co1 | 115.9 (2) | C22—C23—C24 | 119.8 (4) |
C3—C2—C1 | 117.8 (4) | C22—C23—H23 | 120.1 |
C3—C2—H2 | 121.1 | C24—C23—H23 | 120.1 |
C1—C2—H2 | 121.1 | C23—C24—C29 | 118.5 (5) |
O3—Co3—O2 | 85.7 (1) | C23—C24—H24 | 120.8 |
O3—Co3—O4 | 80.21 (9) | C29—C24—H24 | 120.8 |
O2—Co3—O4 | 78.3 (1) | C26—C25—C30 | 120.8 (4) |
O3—Co3—N5 | 173.75 (12) | C26—C25—H25 | 119.6 |
O2—Co3—N5 | 99.95 (11) | C30—C25—H25 | 119.6 |
O4—Co3—N5 | 98.24 (11) | C25—C26—C27 | 118.0 (4) |
O3—Co3—N6 | 97.72 (11) | C25—C26—H26 | 121.0 |
O2—Co3—N6 | 174.46 (12) | C27—C26—H26 | 121.0 |
O4—Co3—N6 | 106.50 (12) | C28—C27—C26 | 118.2 (4) |
N5—Co3—N6 | 76.84 (12) | C28—C27—H27 | 120.9 |
O3—Co3—O8 | 91.99 (10) | C26—C27—H27 | 120.9 |
O2—Co3—O8 | 90.22 (10) | N6—C28—C27 | 124.4 (4) |
O4—Co3—O8 | 166.52 (10) | N6—C28—H28 | 117.8 |
N5—Co3—O8 | 90.65 (11) | C27—C28—H28 | 117.8 |
N6—Co3—O8 | 85.33 (12) | N5—C29—C24 | 121.1 (4) |
O4—Co3—Co2 | 87.38 (7) | N5—C29—C30 | 116.5 (3) |
N5—Co3—Co2 | 141.76 (10) | C24—C29—C30 | 122.4 (4) |
N6—Co3—Co2 | 137.73 (8) | N6—C30—C25 | 121.1 (4) |
O8—Co3—Co2 | 79.40 (7) | N6—C30—C29 | 114.5 (4) |
O2—Co3—Co4 | 83.10 (7) | C25—C30—C29 | 124.3 (4) |
N5—Co3—Co4 | 137.37 (9) | N7—C31—C32 | 125.3 (4) |
N6—Co3—Co4 | 102.33 (9) | N7—C31—H59 | 117.4 |
O8—Co3—Co4 | 131.98 (7) | C32—C31—H59 | 117.4 |
Co2—Co3—Co4 | 63.09 (2) | C33—C32—C31 | 116.7 (5) |
Co3—O3—Co4 | 99.9 (1) | C33—C32—H54 | 121.6 |
Co3—O3—Co2 | 92.0 (1) | C31—C32—H54 | 121.6 |
Co4—O3—Co2 | 101.29 (11) | C32—C33—C34 | 119.6 (5) |
Co3—O3—H3O | 114.9 (14) | C32—C33—H10 | 120.2 |
Co4—O3—H3O | 126.3 (14) | C34—C33—H10 | 120.2 |
Co2—O3—H3O | 116.1 (13) | C33—C34—C40 | 120.0 (6) |
C11—N3—C19 | 118.4 (4) | C33—C34—H73 | 120.0 |
C11—N3—Co2 | 125.6 (3) | C40—C34—H73 | 120.0 |
C19—N3—Co2 | 115.9 (3) | C36—C35—C39 | 118.7 (5) |
C4—C3—C2 | 119.8 (3) | C36—C35—H64 | 120.7 |
C4—C3—H3 | 120.1 | C39—C35—H64 | 120.7 |
C2—C3—H3 | 120.1 | C35—C36—C37 | 120.2 (4) |
O4—Co4—O1 | 84.73 (9) | C35—C36—H42 | 119.9 |
O4—Co4—O3 | 80.20 (9) | C37—C36—H42 | 119.9 |
O1—Co4—O3 | 78.5 (1) | C36—C37—C38 | 118.7 (4) |
O4—Co4—N8 | 172.0 (1) | C36—C37—H44 | 120.6 |
O1—Co4—N8 | 103.2 (1) | C38—C37—H44 | 120.6 |
O3—Co4—N8 | 100.4 (1) | N8—C38—C37 | 122.0 (4) |
O4—Co4—N7 | 95.73 (11) | N8—C38—H48 | 119.0 |
O1—Co4—N7 | 177.39 (12) | C37—C38—H48 | 119.0 |
O3—Co4—N7 | 99.02 (12) | N8—C39—C35 | 121.9 (4) |
N8—Co4—N7 | 76.29 (13) | N8—C39—C40 | 115.0 (4) |
O4—Co4—O6 | 92.8 (1) | C35—C39—C40 | 123.1 (4) |
O1—Co4—O6 | 89.6 (1) | N7—C40—C34 | 120.7 (5) |
O3—Co4—O6 | 166.7 (1) | N7—C40—C39 | 115.3 (4) |
N8—Co4—O6 | 88.10 (11) | C34—C40—C39 | 123.9 (5) |
N7—Co4—O6 | 92.92 (12) | O6—C41—O5 | 131.1 (4) |
O3—Co4—Co1 | 87.23 (7) | O6—C41—C42 | 115.3 (3) |
N8—Co4—Co1 | 144.13 (10) | O5—C41—C42 | 113.5 (3) |
N7—Co4—Co1 | 137.53 (9) | O8—C43—O7 | 131.4 (4) |
O6—Co4—Co1 | 79.97 (7) | O8—C43—C44A | 113.9 (3) |
O1—Co4—Co3 | 82.55 (7) | O7—C43—C44A | 114.8 (3) |
N8—Co4—Co3 | 138.65 (9) | F43A—C44A—F43C | 106.4 (5) |
N7—Co4—Co3 | 96.12 (9) | F43A—C44A—F43B | 109.3 (6) |
O6—Co4—Co3 | 133.18 (7) | F43C—C44A—F43B | 103.6 (5) |
Co1—Co4—Co3 | 62.80 (2) | F43A—C44A—C43 | 115.9 (4) |
O4—Co4—Co2 | 81.49 (7) | F43C—C44A—C43 | 112.2 (4) |
N8—Co4—Co2 | 104.10 (9) | F43B—C44A—C43 | 108.7 (5) |
N7—Co4—Co2 | 138.48 (10) | H1SA—O1S—H1SB | 108 (2) |
O6—Co4—Co2 | 128.53 (7) | N1SB—C1SB—C2SB | 178.9 |
Co1—Co4—Co2 | 60.90 (2) | N1SA—C1SA—C2SA | 178.8 |
Co3—Co4—Co2 | 55.79 (2) | N2SB—C3SB—C4SB | 178.85 (14) |
Co4—O4—Co1 | 92.85 (9) | C3SB—C4SB—H4S4 | 109.5 |
Co4—O4—Co3 | 99.1 (1) | C3SB—C4SB—H4S5 | 109.5 |
Co1—O4—Co3 | 101.2 (1) | H4S4—C4SB—H4S5 | 109.5 |
Co4—O4—H4O | 121 (2) | C3SB—C4SB—H4S6 | 109.5 |
Co1—O4—H4O | 105 (2) | H4S4—C4SB—H4S6 | 109.5 |
Co3—O4—H4O | 130 (2) | H4S5—C4SB—H4S6 | 109.5 |
C18—N4—C20 | 118.7 (3) | N2SA—C3SA—C4SA | 178.8 |
C18—N4—Co2 | 125.3 (3) | C3SA—C4SA—H4S1 | 109.5 |
C20—N4—Co2 | 115.8 (3) | C3SA—C4SA—H4S2 | 109.5 |
C3—C4—C9 | 119.3 (4) | H4S1—C4SA—H4S2 | 109.5 |
C3—C4—H4 | 120.3 | C3SA—C4SA—H4S3 | 109.5 |
C9—C4—H4 | 120.3 | H4S1—C4SA—H4S3 | 109.5 |
C41—O5—Co1 | 125.1 (2) | H4S2—C4SA—H4S3 | 109.5 |
C29—N5—C21 | 119.3 (3) | F42B—C42—F42A | 108.4 (4) |
C29—N5—Co3 | 116.2 (2) | F42B—C42—F42C | 105.7 (4) |
C21—N5—Co3 | 124.4 (3) | F42A—C42—F42C | 103.2 (3) |
C6—C5—C10 | 120.0 (4) | F42B—C42—C41 | 115.0 (3) |
C6—C5—H5 | 120.0 | F42A—C42—C41 | 113.4 (3) |
C10—C5—H5 | 120.0 | F42C—C42—C41 | 110.3 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O···I1A | 0.95 (2) | 2.78 (2) | 3.672 (2) | 157 (3) |
O2—H2O···I2 | 0.97 (1) | 2.67 (1) | 3.641 (2) | 176 (2) |
O3—H3O···N1SA | 0.97 (1) | 2.04 (1) | 2.944 (7) | 155 (2) |
O4—H4O···O1S | 0.96 (2) | 2.08 (2) | 2.954 (5) | 150 (3) |
O1S—H1SB···I1Ai | 0.99 (2) | 2.49 (3) | 3.471 (4) | 171 (3) |
O1S—H1SA···N2SA | 0.98 (2) | 1.86 (2) | 2.79 (1) | 159 (3) |
Symmetry code: (i) −x+1, y+1/2, −z+1/2. |