In the title mononuclear complex, [Cd(C
7H
4O
5S)(C
12H
8N
2)
2(H
2O)]·4H
2O, the Cd
II atom is coordinated in a capped trigonal–prismatic geometry by four N atoms and three O atoms. The 3-sulfonatobenzoate ligand chelates the Cd
II atom only
via the carboxyl group. In the crystal structure, extensive O—H
O hydrogen bonds generate a three-dimensional network.
Supporting information
CCDC reference: 289812
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- R factor = 0.037
- wR factor = 0.089
- Data-to-parameter ratio = 12.3
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O1 .. 10.51 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O2 .. 11.86 su
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - O4 .. 5.28 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 49.00 A 3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5
H2 O
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 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
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate
top
Crystal data top
[Cd(C7H4O5S)(C12H8N2)2(H2O)]·4H2O | Z = 2 |
Mr = 763.05 | F(000) = 776 |
Triclinic, P1 | Dx = 1.579 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.0335 (10) Å | Cell parameters from 4655 reflections |
b = 11.8829 (12) Å | θ = 2.3–25.6° |
c = 14.3960 (15) Å | µ = 0.81 mm−1 |
α = 77.925 (1)° | T = 295 K |
β = 74.887 (1)° | Plate, colorless |
γ = 79.370 (1)° | 0.25 × 0.12 × 0.04 mm |
V = 1604.9 (3) Å3 | |
Data collection top
Bruker APEX area-detector diffractometer | 5583 independent reflections |
Radiation source: fine-focus sealed tube | 4992 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
φ and ω scans | θmax = 25.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −11→11 |
Tmin = 0.830, Tmax = 0.968 | k = −14→14 |
11638 measured reflections | l = −17→17 |
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)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0414P)2 + 0.9145P] where P = (Fo2 + 2Fc2)/3 |
5583 reflections | (Δ/σ)max < 0.001 |
454 parameters | Δρmax = 0.92 e Å−3 |
17 restraints | Δρmin = −0.70 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 | |
Cd1 | 0.14775 (2) | 0.50209 (2) | 0.288450 (17) | 0.02934 (9) | |
S1 | −0.21482 (13) | −0.03980 (9) | 0.32453 (9) | 0.0555 (3) | |
N1 | 0.3315 (3) | 0.4060 (2) | 0.3657 (2) | 0.0370 (7) | |
N2 | 0.3054 (3) | 0.6333 (2) | 0.2803 (2) | 0.0355 (7) | |
N3 | 0.2911 (3) | 0.4502 (2) | 0.1378 (2) | 0.0369 (7) | |
N4 | 0.0583 (3) | 0.6135 (2) | 0.1563 (2) | 0.0365 (7) | |
O1 | 0.0127 (3) | 0.3780 (2) | 0.4207 (2) | 0.0485 (7) | |
O2 | 0.0600 (3) | 0.3245 (2) | 0.2787 (2) | 0.0521 (7) | |
O3 | −0.1567 (3) | 0.0058 (3) | 0.2246 (2) | 0.0729 (10) | |
O4 | −0.3665 (3) | −0.0263 (3) | 0.3488 (3) | 0.0760 (10) | |
O5 | −0.1585 (5) | −0.1574 (3) | 0.3571 (3) | 0.1070 (15) | |
O6 | −0.0175 (3) | 0.6270 (2) | 0.3854 (2) | 0.0512 (7) | |
O7 | 0.1282 (4) | −0.0237 (4) | 0.1223 (3) | 0.0953 (12) | |
O8 | 0.2277 (4) | 0.1284 (4) | 0.1983 (4) | 0.0984 (13) | |
O9 | 0.4984 (4) | 0.0920 (5) | 0.2024 (4) | 0.1215 (17) | |
O10 | 0.2599 (5) | −0.1062 (5) | −0.0488 (3) | 0.136 (2) | |
C1 | 0.3454 (4) | 0.2945 (3) | 0.4067 (3) | 0.0514 (10) | |
H1 | 0.2746 | 0.2515 | 0.4111 | 0.062* | |
C2 | 0.4602 (4) | 0.2390 (4) | 0.4431 (3) | 0.0552 (11) | |
H2 | 0.4666 | 0.1605 | 0.4701 | 0.066* | |
C3 | 0.5622 (4) | 0.3009 (4) | 0.4387 (3) | 0.0509 (10) | |
H3 | 0.6396 | 0.2650 | 0.4630 | 0.061* | |
C4 | 0.5519 (3) | 0.4189 (4) | 0.3977 (2) | 0.0414 (9) | |
C5 | 0.6541 (4) | 0.4910 (4) | 0.3935 (3) | 0.0501 (10) | |
H5 | 0.7327 | 0.4587 | 0.4176 | 0.060* | |
C6 | 0.6378 (4) | 0.6045 (4) | 0.3552 (3) | 0.0520 (11) | |
H6 | 0.7040 | 0.6499 | 0.3551 | 0.062* | |
C7 | 0.5212 (4) | 0.6568 (3) | 0.3146 (3) | 0.0430 (9) | |
C8 | 0.5026 (4) | 0.7735 (4) | 0.2709 (3) | 0.0568 (11) | |
H8 | 0.5670 | 0.8218 | 0.2685 | 0.068* | |
C9 | 0.3903 (5) | 0.8160 (3) | 0.2321 (3) | 0.0566 (11) | |
H9 | 0.3782 | 0.8931 | 0.2017 | 0.068* | |
C10 | 0.2940 (4) | 0.7441 (3) | 0.2382 (3) | 0.0456 (9) | |
H10 | 0.2173 | 0.7748 | 0.2115 | 0.055* | |
C11 | 0.4335 (3) | 0.4679 (3) | 0.3610 (2) | 0.0334 (8) | |
C12 | 0.4187 (3) | 0.5886 (3) | 0.3177 (2) | 0.0318 (7) | |
C13 | 0.4044 (4) | 0.3725 (3) | 0.1281 (3) | 0.0475 (9) | |
H13 | 0.4392 | 0.3399 | 0.1831 | 0.057* | |
C14 | 0.4741 (4) | 0.3369 (4) | 0.0396 (3) | 0.0561 (11) | |
H14 | 0.5539 | 0.2824 | 0.0359 | 0.067* | |
C15 | 0.4240 (5) | 0.3829 (4) | −0.0404 (3) | 0.0597 (12) | |
H15 | 0.4686 | 0.3592 | −0.0998 | 0.072* | |
C16 | 0.3047 (4) | 0.4664 (3) | −0.0341 (3) | 0.0470 (10) | |
C17 | 0.2469 (6) | 0.5207 (4) | −0.1166 (3) | 0.0661 (13) | |
H17 | 0.2882 | 0.4992 | −0.1772 | 0.079* | |
C18 | 0.1352 (5) | 0.6012 (4) | −0.1076 (3) | 0.0648 (13) | |
H18 | 0.1001 | 0.6349 | −0.1624 | 0.078* | |
C19 | 0.0677 (4) | 0.6374 (3) | −0.0163 (3) | 0.0479 (10) | |
C20 | −0.0474 (5) | 0.7242 (4) | −0.0052 (3) | 0.0632 (12) | |
H20 | −0.0837 | 0.7612 | −0.0587 | 0.076* | |
C21 | −0.1053 (5) | 0.7538 (4) | 0.0838 (3) | 0.0618 (12) | |
H21 | −0.1815 | 0.8118 | 0.0919 | 0.074* | |
C22 | −0.0504 (4) | 0.6972 (3) | 0.1626 (3) | 0.0504 (10) | |
H22 | −0.0917 | 0.7187 | 0.2232 | 0.060* | |
C23 | 0.2407 (4) | 0.4982 (3) | 0.0573 (2) | 0.0365 (8) | |
C24 | 0.1188 (4) | 0.5846 (3) | 0.0671 (2) | 0.0347 (8) | |
C25 | 0.0062 (3) | 0.3087 (3) | 0.3682 (3) | 0.0365 (8) | |
C26 | −0.0682 (3) | 0.2046 (3) | 0.4133 (2) | 0.0317 (7) | |
C27 | −0.0996 (3) | 0.1396 (3) | 0.3543 (3) | 0.0347 (8) | |
H27 | −0.0738 | 0.1596 | 0.2867 | 0.042* | |
C28 | −0.1694 (3) | 0.0448 (3) | 0.3964 (3) | 0.0364 (8) | |
C29 | −0.2067 (4) | 0.0141 (3) | 0.4967 (3) | 0.0433 (9) | |
H29 | −0.2538 | −0.0497 | 0.5247 | 0.052* | |
C30 | −0.1743 (4) | 0.0777 (3) | 0.5548 (3) | 0.0418 (9) | |
H30 | −0.1980 | 0.0564 | 0.6224 | 0.050* | |
C31 | −0.1066 (4) | 0.1734 (3) | 0.5132 (3) | 0.0370 (8) | |
H31 | −0.0866 | 0.2173 | 0.5530 | 0.044* | |
H6A | −0.007 (5) | 0.617 (3) | 0.4435 (15) | 0.080* | |
H6B | −0.048 (5) | 0.6986 (14) | 0.368 (3) | 0.080* | |
H8A | 0.309 (2) | 0.119 (4) | 0.208 (4) | 0.080* | |
H9A | 0.526 (4) | 0.056 (4) | 0.2531 (16) | 0.080* | |
H9B | 0.568 (3) | 0.090 (4) | 0.1527 (17) | 0.080* | |
H8B | 0.183 (4) | 0.192 (2) | 0.215 (4) | 0.080* | |
H7A | 0.161 (4) | 0.025 (3) | 0.142 (3) | 0.080* | |
H10B | 0.208 (3) | −0.078 (4) | −0.0905 (15) | 0.080* | |
H10A | 0.222 (4) | −0.078 (4) | 0.0034 (17) | 0.080* | |
H7B | 0.0427 (18) | −0.024 (4) | 0.150 (3) | 0.080* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.03009 (15) | 0.02845 (14) | 0.03134 (15) | −0.00564 (10) | −0.00960 (10) | −0.00458 (10) |
S1 | 0.0750 (8) | 0.0382 (5) | 0.0668 (7) | −0.0040 (5) | −0.0360 (6) | −0.0175 (5) |
N1 | 0.0327 (16) | 0.0389 (17) | 0.0387 (16) | −0.0079 (13) | −0.0111 (13) | 0.0007 (13) |
N2 | 0.0340 (16) | 0.0329 (16) | 0.0412 (17) | −0.0060 (12) | −0.0089 (13) | −0.0086 (13) |
N3 | 0.0361 (16) | 0.0325 (16) | 0.0413 (17) | −0.0077 (13) | −0.0042 (13) | −0.0075 (13) |
N4 | 0.0383 (17) | 0.0331 (16) | 0.0391 (17) | −0.0025 (13) | −0.0112 (13) | −0.0076 (13) |
O1 | 0.0482 (16) | 0.0356 (14) | 0.0658 (18) | −0.0145 (12) | −0.0128 (13) | −0.0101 (13) |
O2 | 0.0532 (17) | 0.0532 (17) | 0.0473 (17) | −0.0236 (14) | −0.0064 (13) | 0.0048 (13) |
O3 | 0.072 (2) | 0.097 (3) | 0.065 (2) | −0.0147 (19) | −0.0185 (17) | −0.041 (2) |
O4 | 0.066 (2) | 0.090 (2) | 0.091 (2) | −0.0340 (18) | −0.0366 (18) | −0.0147 (19) |
O5 | 0.169 (4) | 0.0433 (19) | 0.138 (4) | 0.026 (2) | −0.094 (3) | −0.042 (2) |
O6 | 0.0596 (18) | 0.0431 (16) | 0.0503 (17) | 0.0048 (14) | −0.0126 (14) | −0.0171 (13) |
O7 | 0.080 (3) | 0.100 (3) | 0.111 (3) | 0.001 (2) | −0.024 (2) | −0.039 (3) |
O8 | 0.057 (2) | 0.094 (3) | 0.148 (4) | −0.006 (2) | −0.009 (3) | −0.053 (3) |
O9 | 0.075 (3) | 0.130 (4) | 0.139 (4) | −0.009 (3) | −0.042 (3) | 0.038 (3) |
O10 | 0.104 (4) | 0.204 (6) | 0.094 (3) | 0.048 (3) | −0.040 (3) | −0.047 (4) |
C1 | 0.041 (2) | 0.047 (2) | 0.062 (3) | −0.0074 (18) | −0.0147 (19) | 0.004 (2) |
C2 | 0.046 (2) | 0.049 (2) | 0.062 (3) | 0.004 (2) | −0.016 (2) | 0.007 (2) |
C3 | 0.035 (2) | 0.067 (3) | 0.044 (2) | 0.012 (2) | −0.0130 (17) | −0.006 (2) |
C4 | 0.0280 (19) | 0.065 (3) | 0.0302 (19) | 0.0005 (17) | −0.0040 (15) | −0.0152 (18) |
C5 | 0.027 (2) | 0.082 (3) | 0.047 (2) | −0.002 (2) | −0.0097 (17) | −0.027 (2) |
C6 | 0.031 (2) | 0.081 (3) | 0.055 (2) | −0.018 (2) | −0.0041 (18) | −0.032 (2) |
C7 | 0.036 (2) | 0.057 (2) | 0.042 (2) | −0.0151 (18) | −0.0015 (16) | −0.0225 (19) |
C8 | 0.054 (3) | 0.053 (3) | 0.070 (3) | −0.024 (2) | −0.001 (2) | −0.028 (2) |
C9 | 0.062 (3) | 0.034 (2) | 0.072 (3) | −0.014 (2) | −0.004 (2) | −0.013 (2) |
C10 | 0.044 (2) | 0.034 (2) | 0.058 (2) | −0.0043 (17) | −0.0096 (19) | −0.0093 (18) |
C11 | 0.0285 (18) | 0.046 (2) | 0.0263 (17) | −0.0046 (15) | −0.0050 (14) | −0.0098 (15) |
C12 | 0.0284 (18) | 0.0399 (19) | 0.0302 (17) | −0.0087 (15) | −0.0023 (14) | −0.0150 (15) |
C13 | 0.042 (2) | 0.039 (2) | 0.056 (2) | −0.0029 (17) | −0.0050 (19) | −0.0051 (18) |
C14 | 0.049 (2) | 0.045 (2) | 0.064 (3) | 0.0011 (19) | 0.008 (2) | −0.019 (2) |
C15 | 0.063 (3) | 0.057 (3) | 0.054 (3) | −0.013 (2) | 0.012 (2) | −0.025 (2) |
C16 | 0.055 (2) | 0.049 (2) | 0.038 (2) | −0.019 (2) | 0.0005 (18) | −0.0143 (18) |
C17 | 0.094 (4) | 0.076 (3) | 0.031 (2) | −0.025 (3) | −0.007 (2) | −0.014 (2) |
C18 | 0.086 (4) | 0.072 (3) | 0.041 (2) | −0.017 (3) | −0.025 (2) | 0.000 (2) |
C19 | 0.061 (3) | 0.050 (2) | 0.039 (2) | −0.016 (2) | −0.0226 (19) | −0.0008 (18) |
C20 | 0.076 (3) | 0.060 (3) | 0.056 (3) | −0.005 (2) | −0.036 (2) | 0.006 (2) |
C21 | 0.061 (3) | 0.051 (3) | 0.074 (3) | 0.009 (2) | −0.032 (2) | −0.005 (2) |
C22 | 0.052 (2) | 0.046 (2) | 0.051 (2) | 0.0076 (19) | −0.019 (2) | −0.0107 (19) |
C23 | 0.043 (2) | 0.0377 (19) | 0.0316 (18) | −0.0141 (16) | −0.0063 (16) | −0.0080 (15) |
C24 | 0.041 (2) | 0.0314 (18) | 0.0346 (19) | −0.0103 (15) | −0.0102 (16) | −0.0053 (15) |
C25 | 0.0239 (17) | 0.0300 (18) | 0.054 (2) | −0.0029 (14) | −0.0135 (16) | 0.0013 (17) |
C26 | 0.0263 (17) | 0.0282 (17) | 0.042 (2) | −0.0024 (14) | −0.0122 (15) | −0.0041 (15) |
C27 | 0.0337 (19) | 0.0312 (18) | 0.0392 (19) | −0.0004 (15) | −0.0131 (15) | −0.0041 (15) |
C28 | 0.0338 (19) | 0.0321 (19) | 0.048 (2) | 0.0007 (15) | −0.0179 (16) | −0.0104 (16) |
C29 | 0.046 (2) | 0.0318 (19) | 0.053 (2) | −0.0124 (17) | −0.0135 (18) | −0.0004 (17) |
C30 | 0.050 (2) | 0.038 (2) | 0.036 (2) | −0.0094 (17) | −0.0090 (17) | −0.0008 (16) |
C31 | 0.039 (2) | 0.0358 (19) | 0.041 (2) | −0.0074 (16) | −0.0152 (16) | −0.0073 (16) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.420 (3) | C6—C7 | 1.425 (5) |
Cd1—O2 | 2.474 (3) | C6—H6 | 0.9300 |
Cd1—O6 | 2.377 (3) | C7—C8 | 1.398 (6) |
Cd1—N1 | 2.387 (3) | C7—C12 | 1.409 (5) |
Cd1—N2 | 2.384 (3) | C8—C9 | 1.355 (6) |
Cd1—N3 | 2.400 (3) | C8—H8 | 0.9300 |
Cd1—N4 | 2.361 (3) | C9—C10 | 1.378 (5) |
S1—O3 | 1.434 (3) | C9—H9 | 0.9300 |
S1—O5 | 1.437 (3) | C10—H10 | 0.9300 |
S1—O4 | 1.456 (3) | C11—C12 | 1.437 (5) |
S1—C28 | 1.773 (3) | C13—C14 | 1.393 (6) |
N1—C1 | 1.331 (5) | C13—H13 | 0.9300 |
N1—C11 | 1.347 (4) | C14—C15 | 1.347 (6) |
N2—C10 | 1.328 (4) | C14—H14 | 0.9300 |
N2—C12 | 1.357 (4) | C15—C16 | 1.403 (6) |
N3—C13 | 1.322 (5) | C15—H15 | 0.9300 |
N3—C23 | 1.358 (4) | C16—C23 | 1.403 (5) |
N4—C22 | 1.331 (4) | C16—C17 | 1.436 (6) |
N4—C24 | 1.356 (4) | C17—C18 | 1.330 (6) |
O1—C25 | 1.249 (4) | C17—H17 | 0.9300 |
O2—C25 | 1.249 (4) | C18—C19 | 1.428 (6) |
O6—H6A | 0.85 (3) | C18—H18 | 0.9300 |
O6—H6B | 0.856 (10) | C19—C20 | 1.398 (6) |
O7—H7A | 0.84 (4) | C19—C24 | 1.408 (5) |
O7—H7B | 0.85 (3) | C20—C21 | 1.352 (6) |
O8—H8A | 0.85 (3) | C20—H20 | 0.9300 |
O8—H8B | 0.85 (3) | C21—C22 | 1.384 (6) |
O9—H9A | 0.85 (3) | C21—H21 | 0.9300 |
O9—H9B | 0.86 (3) | C22—H22 | 0.9300 |
O10—H10B | 0.87 (3) | C23—C24 | 1.441 (5) |
O10—H10A | 0.86 (3) | C25—C26 | 1.504 (5) |
C1—C2 | 1.388 (5) | C26—C31 | 1.376 (5) |
C1—H1 | 0.9300 | C26—C27 | 1.386 (5) |
C2—C3 | 1.347 (6) | C27—C28 | 1.382 (5) |
C2—H2 | 0.9300 | C27—H27 | 0.9300 |
C3—C4 | 1.399 (5) | C28—C29 | 1.381 (5) |
C3—H3 | 0.9300 | C29—C30 | 1.369 (5) |
C4—C11 | 1.404 (5) | C29—H29 | 0.9300 |
C4—C5 | 1.435 (5) | C30—C31 | 1.379 (5) |
C5—C6 | 1.343 (6) | C30—H30 | 0.9300 |
C5—H5 | 0.9300 | C31—H31 | 0.9300 |
| | | |
N4—Cd1—O6 | 85.51 (10) | C7—C8—H8 | 120.1 |
N4—Cd1—N2 | 94.21 (10) | C8—C9—C10 | 119.5 (4) |
O6—Cd1—N2 | 84.66 (10) | C8—C9—H9 | 120.2 |
N4—Cd1—N1 | 153.72 (10) | C10—C9—H9 | 120.2 |
O6—Cd1—N1 | 112.17 (10) | N2—C10—C9 | 123.2 (4) |
N2—Cd1—N1 | 69.47 (10) | N2—C10—H10 | 118.4 |
N4—Cd1—N3 | 70.30 (10) | C9—C10—H10 | 118.4 |
O6—Cd1—N3 | 154.22 (10) | N1—C11—C4 | 122.4 (3) |
N2—Cd1—N3 | 88.28 (9) | N1—C11—C12 | 118.2 (3) |
N1—Cd1—N3 | 88.22 (10) | C4—C11—C12 | 119.4 (3) |
N4—Cd1—O1 | 122.92 (9) | N2—C12—C7 | 121.9 (3) |
O6—Cd1—O1 | 73.42 (9) | N2—C12—C11 | 118.4 (3) |
N2—Cd1—O1 | 133.94 (9) | C7—C12—C11 | 119.7 (3) |
N1—Cd1—O1 | 81.92 (9) | N3—C13—C14 | 123.3 (4) |
N3—Cd1—O1 | 127.11 (9) | N3—C13—H13 | 118.4 |
N4—Cd1—O2 | 93.28 (9) | C14—C13—H13 | 118.4 |
O6—Cd1—O2 | 113.89 (10) | C15—C14—C13 | 118.9 (4) |
N2—Cd1—O2 | 160.50 (9) | C15—C14—H14 | 120.5 |
N1—Cd1—O2 | 96.64 (9) | C13—C14—H14 | 120.5 |
N3—Cd1—O2 | 77.35 (9) | C14—C15—C16 | 120.0 (4) |
O1—Cd1—O2 | 52.79 (9) | C14—C15—H15 | 120.0 |
O3—S1—O5 | 114.8 (2) | C16—C15—H15 | 120.0 |
O3—S1—O4 | 113.2 (2) | C23—C16—C15 | 117.7 (4) |
O5—S1—O4 | 110.5 (3) | C23—C16—C17 | 119.1 (4) |
O3—S1—C28 | 106.52 (18) | C15—C16—C17 | 123.1 (4) |
O5—S1—C28 | 105.29 (18) | C18—C17—C16 | 121.1 (4) |
O4—S1—C28 | 105.76 (18) | C18—C17—H17 | 119.5 |
C1—N1—C11 | 117.9 (3) | C16—C17—H17 | 119.5 |
C1—N1—Cd1 | 125.0 (2) | C17—C18—C19 | 121.8 (4) |
C11—N1—Cd1 | 117.0 (2) | C17—C18—H18 | 119.1 |
C10—N2—C12 | 118.1 (3) | C19—C18—H18 | 119.1 |
C10—N2—Cd1 | 125.1 (2) | C20—C19—C24 | 117.8 (4) |
C12—N2—Cd1 | 116.7 (2) | C20—C19—C18 | 123.0 (4) |
C13—N3—C23 | 118.3 (3) | C24—C19—C18 | 119.1 (4) |
C13—N3—Cd1 | 126.2 (3) | C21—C20—C19 | 119.5 (4) |
C23—N3—Cd1 | 115.1 (2) | C21—C20—H20 | 120.2 |
C22—N4—C24 | 117.5 (3) | C19—C20—H20 | 120.2 |
C22—N4—Cd1 | 125.9 (2) | C20—C21—C22 | 119.4 (4) |
C24—N4—Cd1 | 116.5 (2) | C20—C21—H21 | 120.3 |
C25—O1—Cd1 | 94.3 (2) | C22—C21—H21 | 120.3 |
C25—O2—Cd1 | 91.7 (2) | N4—C22—C21 | 123.6 (4) |
Cd1—O6—H6A | 113 (3) | N4—C22—H22 | 118.2 |
Cd1—O6—H6B | 128 (3) | C21—C22—H22 | 118.2 |
H6A—O6—H6B | 109 (4) | N3—C23—C16 | 121.7 (3) |
H7A—O7—H7B | 110 (4) | N3—C23—C24 | 118.6 (3) |
H8A—O8—H8B | 110 (4) | C16—C23—C24 | 119.7 (3) |
H9A—O9—H9B | 108.8 (17) | N4—C24—C19 | 122.1 (3) |
H10B—O10—H10A | 108 (4) | N4—C24—C23 | 118.7 (3) |
N1—C1—C2 | 123.3 (4) | C19—C24—C23 | 119.2 (3) |
N1—C1—H1 | 118.4 | O2—C25—O1 | 121.2 (3) |
C2—C1—H1 | 118.4 | O2—C25—C26 | 119.4 (3) |
C3—C2—C1 | 118.9 (4) | O1—C25—C26 | 119.4 (3) |
C3—C2—H2 | 120.6 | C31—C26—C27 | 119.4 (3) |
C1—C2—H2 | 120.6 | C31—C26—C25 | 120.6 (3) |
C2—C3—C4 | 120.2 (3) | C27—C26—C25 | 120.0 (3) |
C2—C3—H3 | 119.9 | C28—C27—C26 | 119.6 (3) |
C4—C3—H3 | 119.9 | C28—C27—H27 | 120.2 |
C3—C4—C11 | 117.4 (3) | C26—C27—H27 | 120.2 |
C3—C4—C5 | 123.2 (4) | C29—C28—C27 | 120.4 (3) |
C11—C4—C5 | 119.4 (4) | C29—C28—S1 | 118.1 (3) |
C6—C5—C4 | 120.8 (4) | C27—C28—S1 | 121.5 (3) |
C6—C5—H5 | 119.6 | C30—C29—C28 | 119.8 (3) |
C4—C5—H5 | 119.6 | C30—C29—H29 | 120.1 |
C5—C6—C7 | 121.5 (4) | C28—C29—H29 | 120.1 |
C5—C6—H6 | 119.3 | C29—C30—C31 | 120.0 (3) |
C7—C6—H6 | 119.3 | C29—C30—H30 | 120.0 |
C8—C7—C12 | 117.5 (4) | C31—C30—H30 | 120.0 |
C8—C7—C6 | 123.4 (4) | C26—C31—C30 | 120.7 (3) |
C12—C7—C6 | 119.1 (4) | C26—C31—H31 | 119.7 |
C9—C8—C7 | 119.7 (4) | C30—C31—H31 | 119.7 |
C9—C8—H8 | 120.1 | | |
| | | |
N4—Cd1—N1—C1 | −124.8 (3) | C1—N1—C11—C12 | −179.4 (3) |
O6—Cd1—N1—C1 | 105.8 (3) | Cd1—N1—C11—C12 | 5.2 (4) |
N2—Cd1—N1—C1 | −179.2 (3) | C3—C4—C11—N1 | 1.1 (5) |
N3—Cd1—N1—C1 | −90.4 (3) | C5—C4—C11—N1 | −177.7 (3) |
O1—Cd1—N1—C1 | 37.5 (3) | C3—C4—C11—C12 | −179.7 (3) |
O2—Cd1—N1—C1 | −13.3 (3) | C5—C4—C11—C12 | 1.5 (5) |
N4—Cd1—N1—C11 | 50.2 (4) | C10—N2—C12—C7 | 1.2 (5) |
O6—Cd1—N1—C11 | −79.2 (2) | Cd1—N2—C12—C7 | 178.2 (2) |
N2—Cd1—N1—C11 | −4.2 (2) | C10—N2—C12—C11 | −178.3 (3) |
N3—Cd1—N1—C11 | 84.6 (2) | Cd1—N2—C12—C11 | −1.4 (4) |
O1—Cd1—N1—C11 | −147.5 (2) | C8—C7—C12—N2 | −0.1 (5) |
O2—Cd1—N1—C11 | 161.7 (2) | C6—C7—C12—N2 | −179.9 (3) |
N4—Cd1—N2—C10 | 20.7 (3) | C8—C7—C12—C11 | 179.4 (3) |
O6—Cd1—N2—C10 | −64.4 (3) | C6—C7—C12—C11 | −0.4 (5) |
N1—Cd1—N2—C10 | 179.5 (3) | N1—C11—C12—N2 | −2.6 (5) |
N3—Cd1—N2—C10 | 90.8 (3) | C4—C11—C12—N2 | 178.2 (3) |
O1—Cd1—N2—C10 | −125.2 (3) | N1—C11—C12—C7 | 177.9 (3) |
O2—Cd1—N2—C10 | 133.0 (3) | C4—C11—C12—C7 | −1.4 (5) |
N4—Cd1—N2—C12 | −156.0 (2) | C23—N3—C13—C14 | −0.4 (5) |
O6—Cd1—N2—C12 | 119.0 (2) | Cd1—N3—C13—C14 | 172.5 (3) |
N1—Cd1—N2—C12 | 2.9 (2) | N3—C13—C14—C15 | −0.5 (6) |
N3—Cd1—N2—C12 | −85.9 (2) | C13—C14—C15—C16 | 0.9 (6) |
O1—Cd1—N2—C12 | 58.2 (3) | C14—C15—C16—C23 | −0.6 (6) |
O2—Cd1—N2—C12 | −43.7 (4) | C14—C15—C16—C17 | 178.8 (4) |
N4—Cd1—N3—C13 | 179.2 (3) | C23—C16—C17—C18 | 0.8 (6) |
O6—Cd1—N3—C13 | 158.1 (3) | C15—C16—C17—C18 | −178.6 (4) |
N2—Cd1—N3—C13 | 84.1 (3) | C16—C17—C18—C19 | 0.0 (7) |
N1—Cd1—N3—C13 | 14.6 (3) | C17—C18—C19—C20 | 178.1 (4) |
O1—Cd1—N3—C13 | −63.9 (3) | C17—C18—C19—C24 | −1.4 (7) |
O2—Cd1—N3—C13 | −82.6 (3) | C24—C19—C20—C21 | −0.3 (6) |
N4—Cd1—N3—C23 | −7.7 (2) | C18—C19—C20—C21 | −179.8 (4) |
O6—Cd1—N3—C23 | −28.8 (4) | C19—C20—C21—C22 | −0.4 (7) |
N2—Cd1—N3—C23 | −102.8 (2) | C24—N4—C22—C21 | 1.1 (6) |
N1—Cd1—N3—C23 | −172.3 (2) | Cd1—N4—C22—C21 | −174.8 (3) |
O1—Cd1—N3—C23 | 109.3 (2) | C20—C21—C22—N4 | 0.0 (7) |
O2—Cd1—N3—C23 | 90.5 (2) | C13—N3—C23—C16 | 0.8 (5) |
O6—Cd1—N4—C22 | −5.7 (3) | Cd1—N3—C23—C16 | −172.9 (3) |
N2—Cd1—N4—C22 | −90.0 (3) | C13—N3—C23—C24 | −178.9 (3) |
N1—Cd1—N4—C22 | −139.8 (3) | Cd1—N3—C23—C24 | 7.5 (4) |
N3—Cd1—N4—C22 | −176.6 (3) | C15—C16—C23—N3 | −0.3 (5) |
O1—Cd1—N4—C22 | 61.3 (3) | C17—C16—C23—N3 | −179.7 (3) |
O2—Cd1—N4—C22 | 108.1 (3) | C15—C16—C23—C24 | 179.3 (3) |
O6—Cd1—N4—C24 | 178.4 (2) | C17—C16—C23—C24 | −0.1 (5) |
N2—Cd1—N4—C24 | 94.1 (2) | C22—N4—C24—C19 | −1.9 (5) |
N1—Cd1—N4—C24 | 44.3 (4) | Cd1—N4—C24—C19 | 174.4 (3) |
N3—Cd1—N4—C24 | 7.4 (2) | C22—N4—C24—C23 | 177.1 (3) |
O1—Cd1—N4—C24 | −114.7 (2) | Cd1—N4—C24—C23 | −6.6 (4) |
O2—Cd1—N4—C24 | −67.9 (2) | C20—C19—C24—N4 | 1.5 (5) |
N4—Cd1—O1—C25 | 66.8 (2) | C18—C19—C24—N4 | −179.0 (4) |
O6—Cd1—O1—C25 | 139.9 (2) | C20—C19—C24—C23 | −177.5 (3) |
N2—Cd1—O1—C25 | −155.03 (19) | C18—C19—C24—C23 | 2.1 (5) |
N1—Cd1—O1—C25 | −104.0 (2) | N3—C23—C24—N4 | −0.7 (5) |
N3—Cd1—O1—C25 | −22.4 (2) | C16—C23—C24—N4 | 179.7 (3) |
O2—Cd1—O1—C25 | 0.74 (19) | N3—C23—C24—C19 | 178.3 (3) |
N4—Cd1—O2—C25 | −130.5 (2) | C16—C23—C24—C19 | −1.3 (5) |
O6—Cd1—O2—C25 | −44.0 (2) | Cd1—O2—C25—O1 | 1.3 (3) |
N2—Cd1—O2—C25 | 117.0 (3) | Cd1—O2—C25—C26 | −178.9 (3) |
N1—Cd1—O2—C25 | 73.8 (2) | Cd1—O1—C25—O2 | −1.4 (4) |
N3—Cd1—O2—C25 | 160.5 (2) | Cd1—O1—C25—C26 | 178.9 (2) |
O1—Cd1—O2—C25 | −0.74 (19) | O2—C25—C26—C31 | 168.4 (3) |
C11—N1—C1—C2 | −1.0 (6) | O1—C25—C26—C31 | −11.9 (5) |
Cd1—N1—C1—C2 | 174.0 (3) | O2—C25—C26—C27 | −12.1 (5) |
N1—C1—C2—C3 | 1.2 (7) | O1—C25—C26—C27 | 167.7 (3) |
C1—C2—C3—C4 | −0.2 (6) | C31—C26—C27—C28 | 0.3 (5) |
C2—C3—C4—C11 | −0.9 (5) | C25—C26—C27—C28 | −179.3 (3) |
C2—C3—C4—C5 | 177.9 (4) | C26—C27—C28—C29 | −0.6 (5) |
C3—C4—C5—C6 | −178.6 (4) | C26—C27—C28—S1 | 178.9 (2) |
C11—C4—C5—C6 | 0.2 (5) | O3—S1—C28—C29 | −176.4 (3) |
C4—C5—C6—C7 | −2.0 (6) | O5—S1—C28—C29 | −54.1 (4) |
C5—C6—C7—C8 | −177.7 (4) | O4—S1—C28—C29 | 62.9 (3) |
C5—C6—C7—C12 | 2.1 (6) | O3—S1—C28—C27 | 4.1 (3) |
C12—C7—C8—C9 | −1.2 (6) | O5—S1—C28—C27 | 126.3 (3) |
C6—C7—C8—C9 | 178.6 (4) | O4—S1—C28—C27 | −116.7 (3) |
C7—C8—C9—C10 | 1.4 (6) | C27—C28—C29—C30 | 0.0 (5) |
C12—N2—C10—C9 | −1.0 (6) | S1—C28—C29—C30 | −179.6 (3) |
Cd1—N2—C10—C9 | −177.7 (3) | C28—C29—C30—C31 | 1.1 (6) |
C8—C9—C10—N2 | −0.3 (6) | C27—C26—C31—C30 | 0.7 (5) |
C1—N1—C11—C4 | −0.2 (5) | C25—C26—C31—C30 | −179.7 (3) |
Cd1—N1—C11—C4 | −175.6 (2) | C29—C30—C31—C26 | −1.4 (5) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O6—H6A···O1i | 0.85 (3) | 1.95 (1) | 2.792 (4) | 168 (4) |
O6—H6B···O5ii | 0.86 (1) | 1.86 (2) | 2.694 (4) | 164 (5) |
O8—H8A···O9 | 0.85 (3) | 1.85 (3) | 2.684 (5) | 168 (5) |
O9—H9A···O4iii | 0.85 (3) | 1.96 (4) | 2.793 (5) | 166 (4) |
O9—H9B···O10iv | 0.86 (3) | 1.98 (3) | 2.828 (6) | 169 (4) |
O8—H8B···O2 | 0.85 (3) | 2.04 (3) | 2.876 (5) | 169 (5) |
O7—H7A···O8 | 0.84 (4) | 1.90 (4) | 2.744 (5) | 175 (5) |
O10—H10B···O3v | 0.87 (3) | 2.10 (3) | 2.923 (6) | 159 (3) |
O10—H10A···O7 | 0.86 (3) | 1.91 (3) | 2.758 (6) | 176 (5) |
O7—H7B···O3 | 0.85 (3) | 2.01 (2) | 2.848 (5) | 168 (4) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y+1, z; (iii) x+1, y, z; (iv) −x+1, −y, −z; (v) −x, −y, −z. |