The title compound, [Co(C12H16ClN2O)2]ClO4, possesses two independent complex cations and two perchlorate anions in the asymmetric unit. Both CoIII atoms are six-coordinated by four N and two O atoms from two Schiff bases in slightly distorted octahedral coordination environments.
Supporting information
CCDC reference: 620756
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.010 Å
- Disorder in solvent or counterion
- R factor = 0.082
- wR factor = 0.238
- Data-to-parameter ratio = 18.5
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C34
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc.
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.18 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.72 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C46
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl6
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl5
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 9.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10
PLAT420_ALERT_2_C D-H Without Acceptor N8 - H8C ... ?
PLAT431_ALERT_2_C Short Inter HL..A Contact Cl3 .. O12 .. 3.26 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact C19 .. C27 .. 3.16 Ang.
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 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
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Bis{4-chloro-2-[2-(isopropylamino)ethyliminomethyl]phenolato}cobalt(III)
perchlorate
top
Crystal data top
[Co(C12H16ClN2O)2]ClO4 | F(000) = 2640 |
Mr = 637.82 | Dx = 1.489 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3630 reflections |
a = 11.362 (1) Å | θ = 2.2–24.2° |
b = 16.951 (2) Å | µ = 0.93 mm−1 |
c = 29.566 (3) Å | T = 298 K |
β = 91.812 (2)° | Plate, red |
V = 5691.5 (10) Å3 | 0.30 × 0.18 × 0.08 mm |
Z = 8 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 12990 independent reflections |
Radiation source: fine-focus sealed tube | 6337 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.090 |
ω scans | θmax = 27.5°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→14 |
Tmin = 0.768, Tmax = 0.929 | k = −22→21 |
48467 measured reflections | l = −36→38 |
Refinement top
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)] = 0.082 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.238 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.101P)2 + 3.5387P] where P = (Fo2 + 2Fc2)/3 |
12990 reflections | (Δ/σ)max = 0.001 |
703 parameters | Δρmax = 0.91 e Å−3 |
64 restraints | Δρmin = −0.72 e Å−3 |
Special details top
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 (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.77601 (7) | 0.48791 (4) | 0.74281 (3) | 0.0458 (2) | |
Co2 | 0.75910 (7) | 0.73413 (5) | 0.04870 (3) | 0.0523 (3) | |
Cl1 | 1.0765 (2) | 0.73652 (15) | 0.90677 (7) | 0.1100 (8) | |
Cl2 | 1.2837 (2) | 0.46010 (18) | 0.60376 (9) | 0.1235 (9) | |
Cl3 | 1.30673 (15) | 0.84162 (12) | 0.15664 (7) | 0.0823 (6) | |
Cl4 | 0.6678 (3) | 1.15272 (15) | 0.01996 (10) | 0.1401 (12) | |
Cl5 | 0.73004 (18) | 0.43878 (12) | 0.96086 (8) | 0.0864 (6) | |
Cl6 | 0.59951 (16) | 0.70990 (11) | 0.22423 (7) | 0.0745 (5) | |
O1 | 0.8380 (4) | 0.5908 (2) | 0.75039 (13) | 0.0565 (11) | |
O2 | 0.9283 (3) | 0.4440 (2) | 0.74206 (14) | 0.0562 (11) | |
O3 | 0.8175 (3) | 0.7768 (3) | 0.10390 (13) | 0.0600 (11) | |
O4 | 0.8161 (4) | 0.8221 (2) | 0.01701 (14) | 0.0574 (11) | |
O5 | 0.8484 (5) | 0.4558 (4) | 0.9518 (3) | 0.125 (2) | |
O6 | 0.6679 (8) | 0.4579 (6) | 0.9172 (3) | 0.189 (4) | |
O7 | 0.6772 (6) | 0.4917 (4) | 0.9898 (2) | 0.123 (2) | |
O8 | 0.7074 (6) | 0.3609 (4) | 0.9687 (3) | 0.149 (3) | |
O9 | 0.5426 (11) | 0.6674 (7) | 0.1908 (4) | 0.171 (7) | 0.585 (16) |
O9' | 0.6470 (14) | 0.7564 (8) | 0.2591 (5) | 0.176 (11) | 0.415 (16) |
O10 | 0.7064 (6) | 0.6966 (7) | 0.2095 (3) | 0.228 (6) | |
O11 | 0.5589 (6) | 0.6615 (5) | 0.2575 (3) | 0.154 (3) | |
O12 | 0.5392 (8) | 0.7737 (5) | 0.2110 (3) | 0.200 (4) | |
N1 | 0.7889 (4) | 0.4650 (3) | 0.80578 (16) | 0.0504 (12) | |
N2 | 0.7098 (4) | 0.3764 (3) | 0.73632 (16) | 0.0513 (12) | |
H2A | 0.6304 | 0.3804 | 0.7388 | 0.062* | |
N3 | 0.7732 (5) | 0.5118 (3) | 0.67974 (16) | 0.0516 (12) | |
N4 | 0.6185 (4) | 0.5422 (3) | 0.74249 (16) | 0.0542 (13) | |
H4A | 0.6382 | 0.5940 | 0.7457 | 0.065* | |
N5 | 0.9055 (4) | 0.6878 (3) | 0.03368 (16) | 0.0503 (12) | |
N6 | 0.7001 (5) | 0.6829 (3) | −0.00923 (17) | 0.0618 (14) | |
H6A | 0.6778 | 0.6339 | −0.0004 | 0.074* | |
N7 | 0.6125 (4) | 0.7865 (4) | 0.06121 (16) | 0.0624 (15) | |
N8 | 0.6927 (5) | 0.6498 (4) | 0.0871 (2) | 0.0786 (18) | |
H8C | 0.7074 | 0.6701 | 0.1152 | 0.094* | |
C1 | 0.9010 (5) | 0.5792 (3) | 0.82862 (19) | 0.0516 (15) | |
C2 | 0.8864 (5) | 0.6208 (4) | 0.7870 (2) | 0.0502 (14) | |
C3 | 0.9229 (6) | 0.6990 (4) | 0.7863 (2) | 0.0613 (17) | |
H3 | 0.9090 | 0.7284 | 0.7602 | 0.074* | |
C4 | 0.9780 (7) | 0.7341 (4) | 0.8225 (3) | 0.075 (2) | |
H4 | 1.0009 | 0.7867 | 0.8210 | 0.090* | |
C5 | 0.9999 (6) | 0.6911 (4) | 0.8615 (2) | 0.0676 (19) | |
C6 | 0.9610 (5) | 0.6153 (4) | 0.8652 (2) | 0.0590 (16) | |
H6 | 0.9744 | 0.5876 | 0.8920 | 0.071* | |
C7 | 0.8517 (5) | 0.5029 (3) | 0.8351 (2) | 0.0521 (15) | |
H7 | 0.8664 | 0.4787 | 0.8630 | 0.063* | |
C8 | 0.7413 (6) | 0.3876 (4) | 0.8176 (2) | 0.0647 (18) | |
H8A | 0.6589 | 0.3922 | 0.8247 | 0.078* | |
H8B | 0.7839 | 0.3663 | 0.8437 | 0.078* | |
C9 | 0.7549 (6) | 0.3347 (4) | 0.7776 (2) | 0.0658 (18) | |
H9A | 0.8372 | 0.3213 | 0.7745 | 0.079* | |
H9B | 0.7110 | 0.2863 | 0.7818 | 0.079* | |
C10 | 0.7307 (6) | 0.3287 (4) | 0.6939 (2) | 0.0628 (17) | |
H10 | 0.8096 | 0.3415 | 0.6837 | 0.075* | |
C11 | 0.7254 (7) | 0.2398 (4) | 0.7016 (3) | 0.088 (2) | |
H11A | 0.6515 | 0.2263 | 0.7144 | 0.132* | |
H11B | 0.7886 | 0.2241 | 0.7219 | 0.132* | |
H11C | 0.7327 | 0.2129 | 0.6732 | 0.132* | |
C12 | 0.6428 (7) | 0.3501 (5) | 0.6560 (2) | 0.083 (2) | |
H12A | 0.5646 | 0.3377 | 0.6651 | 0.125* | |
H12B | 0.6602 | 0.3205 | 0.6293 | 0.125* | |
H12C | 0.6482 | 0.4055 | 0.6496 | 0.125* | |
C13 | 0.9726 (6) | 0.4746 (3) | 0.6651 (2) | 0.0527 (15) | |
C14 | 1.0022 (5) | 0.4475 (3) | 0.7094 (2) | 0.0501 (15) | |
C15 | 1.1165 (6) | 0.4215 (4) | 0.7180 (3) | 0.0663 (18) | |
H15 | 1.1365 | 0.4017 | 0.7466 | 0.080* | |
C16 | 1.2011 (7) | 0.4239 (4) | 0.6860 (3) | 0.077 (2) | |
H16 | 1.2769 | 0.4059 | 0.6929 | 0.093* | |
C17 | 1.1729 (7) | 0.4534 (5) | 0.6430 (3) | 0.079 (2) | |
C18 | 1.0594 (7) | 0.4768 (4) | 0.6328 (2) | 0.073 (2) | |
H18 | 1.0401 | 0.4945 | 0.6038 | 0.088* | |
C19 | 0.8602 (6) | 0.5053 (3) | 0.6534 (2) | 0.0587 (16) | |
H19 | 0.8481 | 0.5225 | 0.6237 | 0.070* | |
C20 | 0.6673 (6) | 0.5559 (4) | 0.6647 (2) | 0.0678 (19) | |
H20A | 0.6445 | 0.5409 | 0.6340 | 0.081* | |
H20B | 0.6838 | 0.6121 | 0.6651 | 0.081* | |
C21 | 0.5696 (6) | 0.5381 (4) | 0.6958 (2) | 0.0658 (18) | |
H21A | 0.5066 | 0.5763 | 0.6915 | 0.079* | |
H21B | 0.5380 | 0.4859 | 0.6896 | 0.079* | |
C22 | 0.5311 (5) | 0.5300 (4) | 0.7787 (2) | 0.0559 (16) | |
H22 | 0.5355 | 0.4749 | 0.7885 | 0.067* | |
C23 | 0.4036 (6) | 0.5482 (4) | 0.7642 (3) | 0.075 (2) | |
H23A | 0.3537 | 0.5408 | 0.7894 | 0.113* | |
H23B | 0.3792 | 0.5133 | 0.7401 | 0.113* | |
H23C | 0.3979 | 0.6018 | 0.7539 | 0.113* | |
C24 | 0.5653 (7) | 0.5820 (5) | 0.8189 (3) | 0.089 (2) | |
H24A | 0.6355 | 0.5617 | 0.8335 | 0.133* | |
H24B | 0.5026 | 0.5825 | 0.8399 | 0.133* | |
H24C | 0.5795 | 0.6348 | 0.8085 | 0.133* | |
C25 | 1.0232 (5) | 0.7612 (3) | 0.08803 (19) | 0.0467 (14) | |
C26 | 0.9295 (5) | 0.7853 (3) | 0.11443 (19) | 0.0503 (14) | |
C27 | 0.9584 (5) | 0.8200 (4) | 0.1567 (2) | 0.0561 (16) | |
H27 | 0.8989 | 0.8322 | 0.1765 | 0.067* | |
C28 | 1.0728 (6) | 0.8357 (4) | 0.1689 (2) | 0.0620 (18) | |
H28 | 1.0899 | 0.8581 | 0.1970 | 0.074* | |
C29 | 1.1627 (5) | 0.8194 (3) | 0.1409 (2) | 0.0520 (15) | |
C30 | 1.1399 (5) | 0.7801 (3) | 0.1013 (2) | 0.0498 (14) | |
H30 | 1.2015 | 0.7657 | 0.0831 | 0.060* | |
C31 | 1.0057 (5) | 0.7126 (3) | 0.04915 (19) | 0.0497 (14) | |
H31 | 1.0722 | 0.6975 | 0.0337 | 0.060* | |
C32 | 0.9001 (6) | 0.6368 (4) | −0.0061 (2) | 0.0626 (17) | |
H32A | 0.8834 | 0.5828 | 0.0026 | 0.075* | |
H32B | 0.9743 | 0.6377 | −0.0214 | 0.075* | |
C33 | 0.8032 (6) | 0.6684 (5) | −0.0363 (2) | 0.075 (2) | |
H33A | 0.8281 | 0.7171 | −0.0504 | 0.090* | |
H33B | 0.7839 | 0.6306 | −0.0601 | 0.090* | |
C34 | 0.5936 (7) | 0.7138 (4) | −0.0356 (2) | 0.073 (2) | |
H34 | 0.5416 | 0.7353 | −0.0129 | 0.088* | |
C35 | 0.6189 (10) | 0.7796 (6) | −0.0654 (4) | 0.148 (5) | |
H35A | 0.6586 | 0.7605 | −0.0914 | 0.223* | |
H35B | 0.6682 | 0.8170 | −0.0495 | 0.223* | |
H35C | 0.5465 | 0.8046 | −0.0749 | 0.223* | |
C36 | 0.5260 (7) | 0.6484 (5) | −0.0577 (3) | 0.100 (3) | |
H36A | 0.4584 | 0.6696 | −0.0738 | 0.149* | |
H36B | 0.5008 | 0.6121 | −0.0351 | 0.149* | |
H36C | 0.5751 | 0.6214 | −0.0785 | 0.149* | |
C37 | 0.6704 (6) | 0.9176 (4) | 0.0375 (2) | 0.0627 (18) | |
C38 | 0.7784 (6) | 0.8943 (4) | 0.0209 (2) | 0.0626 (18) | |
C39 | 0.8505 (7) | 0.9556 (5) | 0.0055 (3) | 0.090 (2) | |
H39 | 0.9243 | 0.9429 | −0.0051 | 0.108* | |
C40 | 0.8171 (9) | 1.0330 (5) | 0.0056 (3) | 0.104 (3) | |
H40 | 0.8672 | 1.0716 | −0.0052 | 0.125* | |
C41 | 0.7109 (10) | 1.0533 (5) | 0.0213 (3) | 0.094 (3) | |
C42 | 0.6367 (8) | 0.9979 (5) | 0.0371 (3) | 0.079 (2) | |
H42 | 0.5637 | 1.0127 | 0.0477 | 0.095* | |
C43 | 0.5942 (6) | 0.8620 (5) | 0.0549 (2) | 0.072 (2) | |
H43 | 0.5210 | 0.8808 | 0.0631 | 0.086* | |
C44 | 0.5278 (7) | 0.7370 (6) | 0.0835 (3) | 0.091 (3) | |
H44A | 0.5190 | 0.7550 | 0.1143 | 0.110* | |
H44B | 0.4518 | 0.7412 | 0.0678 | 0.110* | |
C45 | 0.5658 (7) | 0.6562 (6) | 0.0837 (3) | 0.097 (3) | |
H45A | 0.5373 | 0.6306 | 0.0562 | 0.117* | |
H45B | 0.5320 | 0.6291 | 0.1091 | 0.117* | |
C46 | 0.7536 (8) | 0.5713 (4) | 0.0913 (3) | 0.085 (2) | |
H46 | 0.7827 | 0.5558 | 0.0618 | 0.102* | |
C47 | 0.6747 (10) | 0.5062 (6) | 0.1088 (4) | 0.144 (5) | |
H47A | 0.7195 | 0.4585 | 0.1126 | 0.216* | |
H47B | 0.6105 | 0.4974 | 0.0875 | 0.216* | |
H47C | 0.6443 | 0.5217 | 0.1374 | 0.216* | |
C48 | 0.8562 (8) | 0.5792 (5) | 0.1245 (4) | 0.124 (4) | |
H48A | 0.8285 | 0.5971 | 0.1531 | 0.186* | |
H48B | 0.9113 | 0.6167 | 0.1132 | 0.186* | |
H48C | 0.8941 | 0.5289 | 0.1283 | 0.186* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0523 (5) | 0.0382 (4) | 0.0461 (5) | 0.0017 (4) | −0.0084 (4) | 0.0091 (3) |
Co2 | 0.0404 (5) | 0.0725 (6) | 0.0438 (5) | −0.0059 (4) | −0.0021 (3) | −0.0071 (4) |
Cl1 | 0.1258 (19) | 0.1247 (19) | 0.0787 (14) | −0.0667 (16) | −0.0084 (13) | −0.0163 (13) |
Cl2 | 0.0968 (17) | 0.164 (2) | 0.1122 (19) | 0.0177 (16) | 0.0395 (15) | −0.0352 (17) |
Cl3 | 0.0580 (11) | 0.0891 (13) | 0.0978 (14) | −0.0138 (9) | −0.0275 (10) | −0.0042 (11) |
Cl4 | 0.182 (3) | 0.0854 (16) | 0.149 (2) | 0.0540 (17) | −0.061 (2) | −0.0251 (16) |
Cl5 | 0.0759 (13) | 0.0715 (13) | 0.1123 (17) | −0.0065 (10) | 0.0126 (12) | −0.0282 (12) |
Cl6 | 0.0586 (11) | 0.0661 (11) | 0.0983 (14) | 0.0022 (9) | −0.0046 (10) | 0.0115 (10) |
O1 | 0.078 (3) | 0.040 (2) | 0.050 (2) | −0.009 (2) | −0.012 (2) | 0.0135 (19) |
O2 | 0.050 (2) | 0.061 (3) | 0.057 (3) | 0.010 (2) | −0.009 (2) | 0.015 (2) |
O3 | 0.036 (2) | 0.095 (3) | 0.049 (2) | 0.001 (2) | −0.0004 (18) | −0.021 (2) |
O4 | 0.057 (3) | 0.059 (3) | 0.056 (3) | 0.005 (2) | 0.005 (2) | −0.005 (2) |
O5 | 0.084 (4) | 0.105 (5) | 0.188 (7) | −0.010 (4) | 0.016 (4) | −0.014 (5) |
O6 | 0.180 (7) | 0.241 (8) | 0.144 (6) | −0.007 (6) | −0.018 (5) | −0.010 (6) |
O7 | 0.138 (5) | 0.101 (4) | 0.132 (5) | 0.013 (4) | 0.030 (4) | −0.033 (4) |
O8 | 0.099 (5) | 0.077 (4) | 0.271 (10) | −0.002 (4) | 0.037 (5) | −0.016 (5) |
O9 | 0.182 (10) | 0.161 (10) | 0.167 (10) | −0.074 (7) | −0.040 (7) | −0.021 (7) |
O9' | 0.178 (13) | 0.166 (13) | 0.181 (13) | −0.020 (9) | −0.034 (9) | −0.036 (9) |
O10 | 0.097 (6) | 0.333 (14) | 0.258 (11) | 0.089 (7) | 0.061 (7) | 0.121 (10) |
O11 | 0.134 (5) | 0.165 (6) | 0.162 (6) | −0.002 (5) | 0.017 (5) | 0.058 (5) |
O12 | 0.201 (7) | 0.170 (7) | 0.231 (8) | 0.089 (6) | 0.021 (6) | 0.067 (6) |
N1 | 0.065 (3) | 0.034 (3) | 0.052 (3) | −0.004 (2) | −0.010 (2) | 0.015 (2) |
N2 | 0.058 (3) | 0.042 (3) | 0.053 (3) | −0.002 (2) | −0.009 (2) | 0.005 (2) |
N3 | 0.064 (3) | 0.048 (3) | 0.042 (3) | 0.003 (2) | −0.006 (3) | 0.008 (2) |
N4 | 0.057 (3) | 0.050 (3) | 0.055 (3) | 0.006 (2) | −0.004 (2) | 0.005 (2) |
N5 | 0.043 (3) | 0.061 (3) | 0.047 (3) | −0.001 (2) | 0.003 (2) | −0.007 (2) |
N6 | 0.062 (3) | 0.067 (4) | 0.056 (3) | −0.004 (3) | −0.005 (3) | −0.012 (3) |
N7 | 0.039 (3) | 0.106 (5) | 0.042 (3) | −0.013 (3) | −0.001 (2) | −0.010 (3) |
N8 | 0.062 (4) | 0.093 (5) | 0.081 (4) | −0.015 (3) | −0.015 (3) | 0.025 (3) |
C1 | 0.059 (4) | 0.046 (3) | 0.049 (4) | −0.005 (3) | −0.008 (3) | 0.005 (3) |
C2 | 0.045 (3) | 0.053 (4) | 0.052 (4) | −0.002 (3) | −0.005 (3) | 0.008 (3) |
C3 | 0.067 (4) | 0.053 (4) | 0.063 (4) | −0.015 (3) | −0.005 (3) | 0.012 (3) |
C4 | 0.084 (5) | 0.058 (4) | 0.083 (5) | −0.020 (4) | 0.003 (4) | 0.002 (4) |
C5 | 0.062 (4) | 0.075 (5) | 0.066 (5) | −0.024 (4) | −0.004 (3) | −0.011 (4) |
C6 | 0.056 (4) | 0.069 (4) | 0.052 (4) | −0.009 (3) | 0.005 (3) | 0.000 (3) |
C7 | 0.060 (4) | 0.053 (4) | 0.042 (3) | 0.005 (3) | −0.008 (3) | 0.011 (3) |
C8 | 0.083 (5) | 0.056 (4) | 0.054 (4) | −0.006 (3) | −0.012 (3) | 0.024 (3) |
C9 | 0.078 (5) | 0.042 (4) | 0.077 (5) | −0.004 (3) | −0.006 (4) | 0.011 (3) |
C10 | 0.064 (4) | 0.052 (4) | 0.073 (5) | −0.002 (3) | 0.009 (4) | −0.008 (3) |
C11 | 0.101 (6) | 0.050 (4) | 0.113 (7) | −0.004 (4) | 0.022 (5) | −0.019 (4) |
C12 | 0.093 (6) | 0.089 (6) | 0.067 (5) | −0.004 (4) | −0.016 (4) | −0.020 (4) |
C13 | 0.061 (4) | 0.043 (3) | 0.055 (4) | 0.002 (3) | 0.001 (3) | −0.009 (3) |
C14 | 0.052 (4) | 0.036 (3) | 0.062 (4) | 0.002 (3) | −0.001 (3) | −0.009 (3) |
C15 | 0.058 (4) | 0.058 (4) | 0.082 (5) | 0.000 (3) | −0.014 (4) | 0.002 (4) |
C16 | 0.064 (5) | 0.070 (5) | 0.096 (6) | 0.012 (4) | −0.004 (4) | −0.017 (4) |
C17 | 0.072 (5) | 0.084 (5) | 0.081 (6) | 0.009 (4) | 0.010 (4) | −0.030 (4) |
C18 | 0.086 (5) | 0.079 (5) | 0.053 (4) | 0.018 (4) | −0.001 (4) | −0.009 (4) |
C19 | 0.077 (5) | 0.049 (4) | 0.049 (4) | 0.007 (3) | −0.009 (3) | 0.004 (3) |
C20 | 0.073 (5) | 0.081 (5) | 0.049 (4) | 0.025 (4) | −0.013 (3) | 0.012 (3) |
C21 | 0.064 (4) | 0.076 (5) | 0.056 (4) | 0.019 (4) | −0.014 (3) | 0.001 (3) |
C22 | 0.062 (4) | 0.047 (4) | 0.059 (4) | 0.000 (3) | 0.005 (3) | 0.009 (3) |
C23 | 0.062 (4) | 0.083 (5) | 0.081 (5) | 0.001 (4) | −0.001 (4) | 0.007 (4) |
C24 | 0.070 (5) | 0.117 (7) | 0.079 (5) | 0.007 (5) | 0.002 (4) | −0.022 (5) |
C25 | 0.041 (3) | 0.050 (3) | 0.049 (3) | 0.012 (3) | −0.003 (3) | −0.005 (3) |
C26 | 0.049 (4) | 0.057 (4) | 0.044 (3) | 0.005 (3) | −0.004 (3) | −0.003 (3) |
C27 | 0.053 (4) | 0.063 (4) | 0.052 (4) | 0.009 (3) | −0.004 (3) | −0.011 (3) |
C28 | 0.072 (5) | 0.060 (4) | 0.052 (4) | 0.009 (3) | −0.020 (3) | −0.014 (3) |
C29 | 0.052 (4) | 0.045 (3) | 0.058 (4) | −0.002 (3) | −0.019 (3) | 0.001 (3) |
C30 | 0.034 (3) | 0.051 (4) | 0.064 (4) | −0.002 (3) | −0.002 (3) | 0.000 (3) |
C31 | 0.042 (3) | 0.058 (4) | 0.049 (3) | 0.006 (3) | 0.006 (3) | −0.007 (3) |
C32 | 0.063 (4) | 0.076 (5) | 0.049 (4) | −0.004 (3) | 0.006 (3) | −0.021 (3) |
C33 | 0.084 (5) | 0.092 (5) | 0.047 (4) | −0.002 (4) | 0.000 (4) | −0.019 (4) |
C34 | 0.086 (5) | 0.070 (5) | 0.061 (4) | 0.017 (4) | −0.034 (4) | −0.018 (4) |
C35 | 0.143 (9) | 0.143 (9) | 0.154 (10) | −0.053 (7) | −0.083 (8) | 0.084 (8) |
C36 | 0.072 (5) | 0.119 (7) | 0.105 (7) | 0.001 (5) | −0.035 (5) | −0.010 (5) |
C37 | 0.054 (4) | 0.079 (5) | 0.054 (4) | −0.002 (4) | −0.017 (3) | −0.009 (3) |
C38 | 0.054 (4) | 0.076 (5) | 0.057 (4) | 0.009 (4) | −0.015 (3) | −0.014 (4) |
C39 | 0.077 (5) | 0.064 (5) | 0.128 (7) | 0.007 (4) | −0.014 (5) | −0.005 (5) |
C40 | 0.107 (8) | 0.073 (6) | 0.131 (8) | 0.006 (5) | −0.025 (6) | 0.002 (5) |
C41 | 0.114 (8) | 0.072 (6) | 0.094 (6) | 0.022 (6) | −0.035 (6) | −0.013 (5) |
C42 | 0.081 (5) | 0.088 (6) | 0.067 (5) | 0.032 (5) | −0.030 (4) | −0.024 (4) |
C43 | 0.059 (4) | 0.101 (6) | 0.055 (4) | 0.032 (4) | −0.024 (3) | −0.031 (4) |
C44 | 0.053 (5) | 0.134 (8) | 0.087 (6) | 0.001 (5) | −0.001 (4) | −0.012 (5) |
C45 | 0.068 (5) | 0.114 (7) | 0.113 (7) | −0.029 (5) | 0.031 (5) | −0.007 (6) |
C46 | 0.111 (7) | 0.069 (5) | 0.076 (5) | −0.034 (5) | 0.035 (5) | −0.019 (4) |
C47 | 0.185 (12) | 0.118 (8) | 0.127 (9) | −0.077 (8) | −0.018 (8) | 0.029 (7) |
C48 | 0.088 (6) | 0.079 (6) | 0.202 (11) | 0.005 (5) | −0.015 (7) | 0.062 (7) |
Geometric parameters (Å, º) top
Co1—O1 | 1.891 (4) | C13—C19 | 1.412 (9) |
Co1—O2 | 1.884 (4) | C13—C14 | 1.418 (8) |
Co1—N1 | 1.903 (5) | C14—C15 | 1.388 (8) |
Co1—N2 | 2.041 (5) | C15—C16 | 1.371 (10) |
Co1—N3 | 1.907 (5) | C15—H15 | 0.93 |
Co1—N4 | 2.012 (5) | C16—C17 | 1.392 (10) |
Co2—O3 | 1.887 (4) | C16—H16 | 0.93 |
Co2—O4 | 1.886 (4) | C17—C18 | 1.373 (10) |
Co2—N5 | 1.905 (5) | C18—H18 | 0.93 |
Co2—N6 | 2.016 (5) | C19—H19 | 0.93 |
Co2—N7 | 1.933 (6) | C20—C21 | 1.494 (9) |
Co2—N8 | 1.988 (6) | C20—H20A | 0.97 |
Cl1—C5 | 1.751 (6) | C20—H20B | 0.97 |
Cl2—C17 | 1.744 (8) | C21—H21A | 0.97 |
Cl3—C29 | 1.729 (6) | C21—H21B | 0.97 |
Cl4—C41 | 1.755 (9) | C22—C24 | 1.520 (9) |
Cl5—O8 | 1.367 (7) | C22—C23 | 1.529 (8) |
Cl5—O7 | 1.389 (6) | C22—H22 | 0.98 |
Cl5—O5 | 1.409 (6) | C23—H23A | 0.96 |
Cl5—O6 | 1.487 (9) | C23—H23B | 0.96 |
Cl6—O10 | 1.322 (7) | C23—H23C | 0.96 |
Cl6—O12 | 1.333 (7) | C24—H24A | 0.96 |
Cl6—O9 | 1.370 (10) | C24—H24B | 0.96 |
Cl6—O11 | 1.373 (6) | C24—H24C | 0.96 |
Cl6—O9' | 1.392 (12) | C25—C26 | 1.401 (8) |
O1—C2 | 1.302 (6) | C25—C30 | 1.408 (7) |
O2—C14 | 1.301 (7) | C25—C31 | 1.424 (8) |
O3—C26 | 1.308 (7) | C26—C27 | 1.410 (8) |
O4—C38 | 1.303 (7) | C27—C28 | 1.364 (8) |
N1—C7 | 1.279 (7) | C27—H27 | 0.93 |
N1—C8 | 1.465 (7) | C28—C29 | 1.363 (9) |
N2—C9 | 1.488 (7) | C28—H28 | 0.93 |
N2—C10 | 1.518 (8) | C29—C30 | 1.364 (8) |
N2—H2A | 0.91 | C30—H30 | 0.93 |
N3—C19 | 1.283 (8) | C31—H31 | 0.93 |
N3—C20 | 1.473 (7) | C32—C33 | 1.496 (9) |
N4—C21 | 1.474 (7) | C32—H32A | 0.97 |
N4—C22 | 1.497 (8) | C32—H32B | 0.97 |
N4—H4A | 0.91 | C33—H33A | 0.97 |
N5—C31 | 1.283 (7) | C33—H33B | 0.97 |
N5—C32 | 1.460 (7) | C34—C35 | 1.455 (11) |
N6—C33 | 1.460 (8) | C34—C36 | 1.488 (10) |
N6—C34 | 1.512 (8) | C34—H34 | 0.98 |
N6—H6A | 0.91 | C35—H35A | 0.96 |
N7—C43 | 1.309 (9) | C35—H35B | 0.96 |
N7—C44 | 1.451 (9) | C35—H35C | 0.96 |
N8—C45 | 1.446 (9) | C36—H36A | 0.96 |
N8—C46 | 1.504 (10) | C36—H36B | 0.96 |
N8—H8C | 0.91 | C36—H36C | 0.96 |
C1—C6 | 1.401 (8) | C37—C43 | 1.389 (10) |
C1—C2 | 1.423 (8) | C37—C38 | 1.393 (9) |
C1—C7 | 1.426 (8) | C37—C42 | 1.415 (10) |
C2—C3 | 1.390 (8) | C38—C39 | 1.407 (10) |
C3—C4 | 1.360 (9) | C39—C40 | 1.366 (11) |
C3—H3 | 0.93 | C39—H39 | 0.93 |
C4—C5 | 1.380 (9) | C40—C41 | 1.351 (12) |
C4—H4 | 0.93 | C40—H40 | 0.93 |
C5—C6 | 1.364 (9) | C41—C42 | 1.355 (12) |
C6—H6 | 0.93 | C42—H42 | 0.93 |
C7—H7 | 0.93 | C43—H43 | 0.93 |
C8—C9 | 1.494 (9) | C44—C45 | 1.436 (11) |
C8—H8A | 0.97 | C44—H44A | 0.97 |
C8—H8B | 0.97 | C44—H44B | 0.97 |
C9—H9A | 0.97 | C45—H45A | 0.97 |
C9—H9B | 0.97 | C45—H45B | 0.97 |
C10—C12 | 1.521 (9) | C46—C48 | 1.505 (11) |
C10—C11 | 1.527 (9) | C46—C47 | 1.522 (11) |
C10—H10 | 0.98 | C46—H46 | 0.98 |
C11—H11A | 0.96 | C47—H47A | 0.96 |
C11—H11B | 0.96 | C47—H47B | 0.96 |
C11—H11C | 0.96 | C47—H47C | 0.96 |
C12—H12A | 0.96 | C48—H48A | 0.96 |
C12—H12B | 0.96 | C48—H48B | 0.96 |
C12—H12C | 0.96 | C48—H48C | 0.96 |
C13—C18 | 1.394 (9) | | |
| | | |
O2—Co1—O1 | 91.53 (18) | C14—C15—H15 | 118.8 |
O2—Co1—N1 | 83.61 (19) | C15—C16—C17 | 119.6 (7) |
O1—Co1—N1 | 93.19 (18) | C15—C16—H16 | 120.2 |
O2—Co1—N3 | 93.4 (2) | C17—C16—H16 | 120.2 |
O1—Co1—N3 | 85.11 (19) | C18—C17—C16 | 119.5 (7) |
N1—Co1—N3 | 176.5 (2) | C18—C17—Cl2 | 121.8 (7) |
O2—Co1—N4 | 175.9 (2) | C16—C17—Cl2 | 118.7 (6) |
O1—Co1—N4 | 84.67 (19) | C17—C18—C13 | 121.5 (7) |
N1—Co1—N4 | 98.0 (2) | C17—C18—H18 | 119.3 |
N3—Co1—N4 | 84.9 (2) | C13—C18—H18 | 119.3 |
O2—Co1—N2 | 88.23 (19) | N3—C19—C13 | 126.3 (6) |
O1—Co1—N2 | 178.57 (18) | N3—C19—H19 | 116.9 |
N1—Co1—N2 | 85.38 (19) | C13—C19—H19 | 116.9 |
N3—Co1—N2 | 96.3 (2) | N3—C20—C21 | 109.2 (5) |
N4—Co1—N2 | 95.6 (2) | N3—C20—H20A | 109.8 |
O4—Co2—O3 | 90.54 (19) | C21—C20—H20A | 109.8 |
O4—Co2—N5 | 83.9 (2) | N3—C20—H20B | 109.8 |
O3—Co2—N5 | 94.23 (18) | C21—C20—H20B | 109.8 |
O4—Co2—N7 | 92.5 (2) | H20A—C20—H20B | 108.3 |
O3—Co2—N7 | 86.55 (19) | N4—C21—C20 | 107.5 (5) |
N5—Co2—N7 | 176.3 (2) | N4—C21—H21A | 110.2 |
O4—Co2—N8 | 173.7 (2) | C20—C21—H21A | 110.2 |
O3—Co2—N8 | 84.9 (2) | N4—C21—H21B | 110.2 |
N5—Co2—N8 | 100.8 (2) | C20—C21—H21B | 110.2 |
N7—Co2—N8 | 82.9 (3) | H21A—C21—H21B | 108.5 |
O4—Co2—N6 | 91.6 (2) | N4—C22—C24 | 108.7 (5) |
O3—Co2—N6 | 177.0 (2) | N4—C22—C23 | 114.6 (5) |
N5—Co2—N6 | 83.9 (2) | C24—C22—C23 | 108.6 (6) |
N7—Co2—N6 | 95.5 (2) | N4—C22—H22 | 108.3 |
N8—Co2—N6 | 93.1 (2) | C24—C22—H22 | 108.3 |
O8—Cl5—O7 | 115.6 (5) | C23—C22—H22 | 108.3 |
O8—Cl5—O5 | 114.6 (4) | C22—C23—H23A | 109.5 |
O7—Cl5—O5 | 114.7 (4) | C22—C23—H23B | 109.5 |
O8—Cl5—O6 | 105.7 (6) | H23A—C23—H23B | 109.5 |
O7—Cl5—O6 | 101.0 (5) | C22—C23—H23C | 109.5 |
O5—Cl5—O6 | 102.8 (5) | H23A—C23—H23C | 109.5 |
O10—Cl6—O12 | 120.7 (6) | H23B—C23—H23C | 109.5 |
O10—Cl6—O9 | 95.2 (7) | C22—C24—H24A | 109.5 |
O12—Cl6—O9 | 89.3 (6) | C22—C24—H24B | 109.5 |
O10—Cl6—O11 | 117.9 (5) | H24A—C24—H24B | 109.5 |
O12—Cl6—O11 | 121.0 (5) | C22—C24—H24C | 109.5 |
O9—Cl6—O11 | 92.4 (6) | H24A—C24—H24C | 109.5 |
O10—Cl6—O9' | 90.1 (7) | H24B—C24—H24C | 109.5 |
O12—Cl6—O9' | 86.7 (6) | C26—C25—C30 | 120.3 (5) |
O9—Cl6—O9' | 174.5 (8) | C26—C25—C31 | 122.0 (5) |
O11—Cl6—O9' | 86.5 (7) | C30—C25—C31 | 117.6 (5) |
C2—O1—Co1 | 127.2 (3) | O3—C26—C25 | 125.9 (5) |
C14—O2—Co1 | 127.2 (4) | O3—C26—C27 | 117.0 (5) |
C26—O3—Co2 | 124.1 (4) | C25—C26—C27 | 117.1 (5) |
C38—O4—Co2 | 125.5 (4) | C28—C27—C26 | 120.5 (6) |
C7—N1—C8 | 119.4 (5) | C28—C27—H27 | 119.7 |
C7—N1—Co1 | 125.8 (4) | C26—C27—H27 | 119.7 |
C8—N1—Co1 | 113.4 (4) | C29—C28—C27 | 121.8 (6) |
C9—N2—C10 | 111.5 (5) | C29—C28—H28 | 119.1 |
C9—N2—Co1 | 104.3 (3) | C27—C28—H28 | 119.1 |
C10—N2—Co1 | 120.3 (4) | C28—C29—C30 | 119.6 (6) |
C9—N2—H2A | 106.7 | C28—C29—Cl3 | 120.9 (5) |
C10—N2—H2A | 106.7 | C30—C29—Cl3 | 119.3 (5) |
Co1—N2—H2A | 106.7 | C29—C30—C25 | 120.1 (6) |
C19—N3—C20 | 119.9 (5) | C29—C30—H30 | 119.9 |
C19—N3—Co1 | 125.9 (4) | C25—C30—H30 | 119.9 |
C20—N3—Co1 | 113.0 (4) | N5—C31—C25 | 125.2 (5) |
C21—N4—C22 | 115.1 (5) | N5—C31—H31 | 117.4 |
C21—N4—Co1 | 107.0 (4) | C25—C31—H31 | 117.4 |
C22—N4—Co1 | 123.0 (4) | N5—C32—C33 | 106.3 (5) |
C21—N4—H4A | 103.0 | N5—C32—H32A | 110.5 |
C22—N4—H4A | 103.0 | C33—C32—H32A | 110.5 |
Co1—N4—H4A | 103.0 | N5—C32—H32B | 110.5 |
C31—N5—C32 | 119.7 (5) | C33—C32—H32B | 110.5 |
C31—N5—Co2 | 123.6 (4) | H32A—C32—H32B | 108.7 |
C32—N5—Co2 | 114.6 (4) | N6—C33—C32 | 108.7 (5) |
C33—N6—C34 | 114.7 (5) | N6—C33—H33A | 110.0 |
C33—N6—Co2 | 106.7 (4) | C32—C33—H33A | 110.0 |
C34—N6—Co2 | 121.9 (4) | N6—C33—H33B | 110.0 |
C33—N6—H6A | 103.8 | C32—C33—H33B | 110.0 |
C34—N6—H6A | 103.8 | H33A—C33—H33B | 108.3 |
Co2—N6—H6A | 103.8 | C35—C34—C36 | 114.5 (7) |
C43—N7—C44 | 121.7 (7) | C35—C34—N6 | 114.0 (7) |
C43—N7—Co2 | 123.8 (5) | C36—C34—N6 | 111.3 (6) |
C44—N7—Co2 | 114.2 (5) | C35—C34—H34 | 105.3 |
C45—N8—C46 | 121.8 (6) | C36—C34—H34 | 105.3 |
C45—N8—Co2 | 107.6 (5) | N6—C34—H34 | 105.3 |
C46—N8—Co2 | 120.2 (5) | C34—C35—H35A | 109.5 |
C45—N8—H8C | 100.8 | C34—C35—H35B | 109.5 |
C46—N8—H8C | 100.8 | H35A—C35—H35B | 109.5 |
Co2—N8—H8C | 100.8 | C34—C35—H35C | 109.5 |
C6—C1—C2 | 119.5 (5) | H35A—C35—H35C | 109.5 |
C6—C1—C7 | 118.4 (5) | H35B—C35—H35C | 109.5 |
C2—C1—C7 | 122.1 (5) | C34—C36—H36A | 109.5 |
O1—C2—C3 | 118.6 (5) | C34—C36—H36B | 109.5 |
O1—C2—C1 | 124.1 (5) | H36A—C36—H36B | 109.5 |
C3—C2—C1 | 117.3 (5) | C34—C36—H36C | 109.5 |
C4—C3—C2 | 122.4 (6) | H36A—C36—H36C | 109.5 |
C4—C3—H3 | 118.8 | H36B—C36—H36C | 109.5 |
C2—C3—H3 | 118.8 | C43—C37—C38 | 120.4 (7) |
C3—C4—C5 | 119.5 (6) | C43—C37—C42 | 118.9 (7) |
C3—C4—H4 | 120.2 | C38—C37—C42 | 120.7 (8) |
C5—C4—H4 | 120.2 | O4—C38—C37 | 126.3 (7) |
C6—C5—C4 | 120.9 (6) | O4—C38—C39 | 118.0 (6) |
C6—C5—Cl1 | 120.5 (6) | C37—C38—C39 | 115.7 (7) |
C4—C5—Cl1 | 118.6 (5) | C40—C39—C38 | 122.9 (9) |
C5—C6—C1 | 120.0 (6) | C40—C39—H39 | 118.5 |
C5—C6—H6 | 120.0 | C38—C39—H39 | 118.5 |
C1—C6—H6 | 120.0 | C41—C40—C39 | 119.8 (9) |
N1—C7—C1 | 125.3 (5) | C41—C40—H40 | 120.1 |
N1—C7—H7 | 117.4 | C39—C40—H40 | 120.1 |
C1—C7—H7 | 117.4 | C40—C41—C42 | 120.9 (8) |
N1—C8—C9 | 107.6 (5) | C40—C41—Cl4 | 119.2 (9) |
N1—C8—H8A | 110.2 | C42—C41—Cl4 | 119.8 (8) |
C9—C8—H8A | 110.2 | C41—C42—C37 | 119.9 (8) |
N1—C8—H8B | 110.2 | C41—C42—H42 | 120.0 |
C9—C8—H8B | 110.2 | C37—C42—H42 | 120.0 |
H8A—C8—H8B | 108.5 | N7—C43—C37 | 128.1 (7) |
N2—C9—C8 | 108.8 (5) | N7—C43—H43 | 115.9 |
N2—C9—H9A | 109.9 | C37—C43—H43 | 115.9 |
C8—C9—H9A | 109.9 | C45—C44—N7 | 110.5 (7) |
N2—C9—H9B | 109.9 | C45—C44—H44A | 109.6 |
C8—C9—H9B | 109.9 | N7—C44—H44A | 109.6 |
H9A—C9—H9B | 108.3 | C45—C44—H44B | 109.6 |
N2—C10—C12 | 111.5 (5) | N7—C44—H44B | 109.6 |
N2—C10—C11 | 113.3 (6) | H44A—C44—H44B | 108.1 |
C12—C10—C11 | 108.5 (6) | C44—C45—N8 | 111.8 (7) |
N2—C10—H10 | 107.8 | C44—C45—H45A | 109.3 |
C12—C10—H10 | 107.8 | N8—C45—H45A | 109.3 |
C11—C10—H10 | 107.8 | C44—C45—H45B | 109.3 |
C10—C11—H11A | 109.5 | N8—C45—H45B | 109.3 |
C10—C11—H11B | 109.5 | H45A—C45—H45B | 107.9 |
H11A—C11—H11B | 109.5 | N8—C46—C48 | 108.6 (6) |
C10—C11—H11C | 109.5 | N8—C46—C47 | 113.3 (8) |
H11A—C11—H11C | 109.5 | C48—C46—C47 | 107.3 (8) |
H11B—C11—H11C | 109.5 | N8—C46—H46 | 109.2 |
C10—C12—H12A | 109.5 | C48—C46—H46 | 109.2 |
C10—C12—H12B | 109.5 | C47—C46—H46 | 109.2 |
H12A—C12—H12B | 109.5 | C46—C47—H47A | 109.5 |
C10—C12—H12C | 109.5 | C46—C47—H47B | 109.5 |
H12A—C12—H12C | 109.5 | H47A—C47—H47B | 109.5 |
H12B—C12—H12C | 109.5 | C46—C47—H47C | 109.5 |
C18—C13—C19 | 118.5 (6) | H47A—C47—H47C | 109.5 |
C18—C13—C14 | 119.2 (6) | H47B—C47—H47C | 109.5 |
C19—C13—C14 | 122.1 (6) | C46—C48—H48A | 109.5 |
O2—C14—C15 | 118.1 (6) | C46—C48—H48B | 109.5 |
O2—C14—C13 | 124.1 (5) | H48A—C48—H48B | 109.5 |
C15—C14—C13 | 117.8 (6) | C46—C48—H48C | 109.5 |
C16—C15—C14 | 122.4 (7) | H48A—C48—H48C | 109.5 |
C16—C15—H15 | 118.8 | H48B—C48—H48C | 109.5 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O11i | 0.91 | 2.27 | 3.130 (9) | 157 |
N4—H4A···O9′ii | 0.91 | 2.57 | 3.464 (16) | 168 |
N6—H6A···O7iii | 0.91 | 2.43 | 3.253 (8) | 151 |
C8—H8A···O9i | 0.97 | 2.53 | 3.359 (14) | 143 |
C21—H21A···Cl3iv | 0.97 | 2.83 | 3.768 (7) | 163 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+3/2, z+1/2; (iii) x, y, z−1; (iv) x−1, −y+3/2, z+1/2. |