The structure of the title compound, [ZnCl(C23H21N5)]ClO4·H2O, has been determined at 113 K, revealing a discrete mononuclear six-coordinate ZnII structure with a fairly large displacement [0.502 (2) Å] of ZnII from the equatorial plane of N atoms.
Supporting information
CCDC reference: 251605
Key indicators
- Single-crystal X-ray study
- T = 113 K
- Mean (C-C) = 0.005 Å
- R factor = 0.056
- wR factor = 0.163
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.44
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 - N5 .. 5.68 su
PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl2
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17
CL(1-ZN(1-N(1)-C(1) -135.00 1.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18
CL(1-ZN(1-N(1)-C(7) 101.00 1.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19
CL(1-ZN(1-N(1)-C(13 -17.00 1.00 1.555 1.555 1.555 1.555
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear (Rigaku, 2000) and TEXSAN (Version 1.11; Molecular Structure
Corporation and Rigaku, 2000); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: TEXSAN (Version 1.10; Molecular Structure Corporation, 1999); molecular graphics: ORTEP in TEXSAN (Version 1.11); software used to prepare material for publication: TEXSAN (Version 1.11).
Crystal data top
[ZnCl(C23H21N5)]ClO4·H2O | F(000) = 1200 |
Mr = 585.75 | Dx = 1.544 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.7107 Å |
a = 14.635 (7) Å | Cell parameters from 8514 reflections |
b = 12.476 (5) Å | θ = 4.5–27.5° |
c = 15.314 (7) Å | µ = 1.23 mm−1 |
β = 115.726 (5)° | T = 113 K |
V = 2519 (2) Å3 | Prism, colorless |
Z = 4 | 0.60 × 0.40 × 0.20 mm |
Data collection top
Rigaku/MSC Mercury CCD diffractometer | 4985 reflections with F2 > 2σ(F2) |
Detector resolution: 14.62 pixels mm-1 | Rint = 0.057 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000) | h = −18→18 |
Tmin = 0.466, Tmax = 0.780 | k = −9→16 |
19298 measured reflections | l = −19→19 |
5808 independent reflections | |
Refinement top
Refinement on F2 | H-atom parameters not refined |
R[F2 > 2σ(F2)] = 0.056 | w = 1/[σ2(Fo2) + (0.075(Max(Fo2,0) + 2Fc2)/3)2] |
wR(F2) = 0.163 | (Δ/σ)max = 0.001 |
S = 1.51 | Δρmax = 1.78 e Å−3 |
4985 reflections | Δρmin = −0.73 e Å−3 |
325 parameters | |
Special details top
Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The
weighted R-factor (wR) and goodness of fit (S) are based
on F2. R-factor (gt) are based on F. The threshold
expression of F2 > 2.0 σ(F2) is used only for calculating
R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Zn(1) | 0.97549 (3) | 0.26654 (3) | 0.67108 (2) | 0.0194 (1) | |
Cl(1) | 0.97340 (7) | 0.38018 (7) | 0.55576 (5) | 0.0329 (2) | |
Cl(2) | 0.85881 (5) | 0.15924 (6) | 1.02484 (5) | 0.0225 (2) | |
O(1) | 0.8749 (2) | 0.2506 (2) | 0.9770 (2) | 0.0401 (7) | |
O(2) | 0.7607 (2) | 0.1132 (3) | 0.9677 (3) | 0.0525 (8) | |
O(3) | 0.9337 (2) | 0.0785 (2) | 1.0356 (2) | 0.0337 (6) | |
O(4) | 0.8688 (3) | 0.1895 (2) | 1.1192 (2) | 0.0462 (8) | |
O(5) | 0.5502 (2) | 0.1657 (2) | 0.8864 (2) | 0.0405 (7) | |
N(1) | 0.9819 (2) | 0.1486 (2) | 0.7860 (2) | 0.0176 (5) | |
N(2) | 0.8267 (2) | 0.2836 (2) | 0.6681 (2) | 0.0215 (6) | |
N(3) | 1.0307 (2) | 0.3650 (2) | 0.7984 (2) | 0.0211 (6) | |
N(4) | 1.1284 (2) | 0.1908 (2) | 0.7239 (2) | 0.0216 (6) | |
N(5) | 0.9293 (2) | 0.1148 (2) | 0.5938 (2) | 0.0224 (6) | |
C(1) | 0.8783 (2) | 0.1256 (2) | 0.7732 (2) | 0.0210 (7) | |
C(2) | 0.8054 (2) | 0.2179 (2) | 0.7259 (2) | 0.0209 (7) | |
C(3) | 0.7187 (2) | 0.2290 (3) | 0.7397 (2) | 0.0267 (8) | |
C(4) | 0.6509 (3) | 0.3111 (3) | 0.6899 (2) | 0.0306 (8) | |
C(5) | 0.6719 (3) | 0.3779 (2) | 0.6302 (2) | 0.0277 (7) | |
C(6) | 0.7615 (3) | 0.3634 (2) | 0.6214 (2) | 0.0256 (7) | |
C(7) | 1.0462 (2) | 0.1942 (2) | 0.8825 (2) | 0.0222 (7) | |
C(8) | 1.0545 (2) | 0.3151 (2) | 0.8828 (2) | 0.0222 (7) | |
C(9) | 1.0879 (3) | 0.3720 (3) | 0.9693 (2) | 0.0275 (8) | |
C(10) | 1.0985 (3) | 0.4825 (3) | 0.9677 (3) | 0.0328 (9) | |
C(11) | 1.0724 (3) | 0.5335 (3) | 0.8795 (3) | 0.0326 (9) | |
C(12) | 1.0385 (3) | 0.4730 (2) | 0.7973 (2) | 0.0271 (8) | |
C(13) | 1.0296 (2) | 0.0569 (2) | 0.7592 (2) | 0.0195 (6) | |
C(14) | 1.1317 (2) | 0.0954 (2) | 0.7672 (2) | 0.0196 (6) | |
C(15) | 1.2209 (2) | 0.0379 (2) | 0.8143 (2) | 0.0233 (7) | |
C(16) | 1.3104 (2) | 0.0793 (3) | 0.8157 (2) | 0.0272 (7) | |
C(17) | 1.3062 (2) | 0.1746 (3) | 0.7685 (2) | 0.0260 (7) | |
C(18) | 1.2135 (2) | 0.2287 (2) | 0.7237 (2) | 0.0243 (7) | |
C(19) | 0.9641 (2) | 0.0297 (2) | 0.6530 (2) | 0.0216 (7) | |
C(20) | 0.9455 (3) | −0.0748 (2) | 0.6194 (2) | 0.0278 (8) | |
C(21) | 0.8868 (3) | −0.0918 (3) | 0.5200 (3) | 0.0360 (9) | |
C(22) | 0.8511 (3) | −0.0045 (3) | 0.4594 (2) | 0.0336 (8) | |
C(23) | 0.8745 (3) | 0.0988 (3) | 0.4988 (2) | 0.0294 (8) | |
H(1) | 1.0372 | −0.0010 | 0.7993 | 0.0228* | |
H(2) | 0.9736 | −0.1332 | 0.6670 | 0.0228* | |
H(3) | 0.8539 | 0.0633 | 0.7338 | 0.0257* | |
H(4) | 0.8798 | 0.1118 | 0.8351 | 0.0257* | |
H(5) | 1.0184 | 0.1739 | 0.9261 | 0.0261* | |
H(6) | 1.1127 | 0.1642 | 0.9052 | 0.0261* | |
H(7) | 0.7053 | 0.1822 | 0.7818 | 0.0319* | |
H(8) | 0.5893 | 0.3194 | 0.6966 | 0.0359* | |
H(9) | 0.6259 | 0.4338 | 0.5953 | 0.0324* | |
H(10) | 0.7773 | 0.4107 | 0.5810 | 0.0299* | |
H(11) | 1.1028 | 0.3359 | 1.0291 | 0.0332* | |
H(12) | 1.1250 | 0.5230 | 1.0262 | 0.0389* | |
H(13) | 1.0781 | 0.6091 | 0.8778 | 0.0386* | |
H(14) | 1.0196 | 0.5080 | 0.7363 | 0.0331* | |
H(15) | 1.2214 | −0.0291 | 0.8453 | 0.0279* | |
H(16) | 1.3728 | 0.0415 | 0.8479 | 0.0315* | |
H(17) | 1.3658 | 0.2039 | 0.7668 | 0.0313* | |
H(18) | 1.2110 | 0.2949 | 0.6921 | 0.0279* | |
H(19) | 0.8726 | −0.1634 | 0.4954 | 0.0432* | |
H(20) | 0.8110 | −0.0142 | 0.3913 | 0.0404* | |
H(21) | 0.8505 | 0.1598 | 0.4570 | 0.0349* | |
H(22) | 0.6212 | 0.1439 | 0.9032 | 0.0228* | |
H(23) | 0.5264 | 0.1546 | 0.9348 | 0.0228* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn(1) | 0.0232 (2) | 0.0153 (2) | 0.0197 (2) | −0.0009 (1) | 0.0094 (2) | 0.0035 (1) |
Cl(1) | 0.0447 (5) | 0.0278 (4) | 0.0254 (4) | −0.0069 (3) | 0.0145 (3) | 0.0084 (3) |
Cl(2) | 0.0240 (4) | 0.0194 (3) | 0.0268 (4) | −0.0027 (3) | 0.0137 (3) | −0.0011 (2) |
O(1) | 0.066 (2) | 0.026 (1) | 0.036 (1) | −0.010 (1) | 0.029 (1) | 0.002 (1) |
O(2) | 0.023 (1) | 0.046 (2) | 0.079 (2) | −0.009 (1) | 0.013 (1) | −0.009 (2) |
O(3) | 0.031 (1) | 0.031 (1) | 0.037 (1) | 0.007 (1) | 0.013 (1) | −0.004 (1) |
O(4) | 0.088 (2) | 0.027 (1) | 0.046 (2) | −0.001 (1) | 0.050 (2) | −0.002 (1) |
O(5) | 0.031 (1) | 0.036 (1) | 0.052 (2) | −0.002 (1) | 0.017 (1) | 0.003 (1) |
N(1) | 0.017 (1) | 0.016 (1) | 0.020 (1) | 0.0023 (9) | 0.0084 (9) | 0.0012 (9) |
N(2) | 0.022 (1) | 0.018 (1) | 0.024 (1) | 0.0018 (9) | 0.0089 (10) | 0.0011 (9) |
N(3) | 0.026 (1) | 0.016 (1) | 0.022 (1) | 0.0009 (9) | 0.0105 (10) | 0.0027 (9) |
N(4) | 0.021 (1) | 0.022 (1) | 0.021 (1) | −0.0006 (10) | 0.0081 (10) | 0.0029 (9) |
N(5) | 0.022 (1) | 0.024 (1) | 0.022 (1) | 0.0001 (10) | 0.0104 (10) | 0.0015 (9) |
C(1) | 0.022 (1) | 0.017 (1) | 0.026 (1) | 0.002 (1) | 0.013 (1) | 0.002 (1) |
C(2) | 0.023 (1) | 0.018 (1) | 0.021 (1) | 0.002 (1) | 0.009 (1) | 0.0010 (10) |
C(3) | 0.025 (1) | 0.032 (2) | 0.022 (1) | 0.003 (1) | 0.008 (1) | 0.001 (1) |
C(4) | 0.026 (2) | 0.034 (2) | 0.029 (2) | 0.010 (1) | 0.009 (1) | −0.005 (1) |
C(5) | 0.030 (2) | 0.019 (1) | 0.026 (1) | 0.008 (1) | 0.005 (1) | −0.004 (1) |
C(6) | 0.030 (2) | 0.016 (1) | 0.024 (1) | 0.003 (1) | 0.005 (1) | 0.002 (1) |
C(7) | 0.028 (1) | 0.019 (1) | 0.020 (1) | 0.005 (1) | 0.011 (1) | 0.005 (1) |
C(8) | 0.020 (1) | 0.023 (1) | 0.025 (1) | 0.000 (1) | 0.011 (1) | 0.001 (1) |
C(9) | 0.033 (2) | 0.026 (2) | 0.026 (1) | −0.002 (1) | 0.015 (1) | 0.001 (1) |
C(10) | 0.043 (2) | 0.025 (2) | 0.034 (2) | −0.009 (1) | 0.019 (2) | −0.010 (1) |
C(11) | 0.041 (2) | 0.017 (1) | 0.045 (2) | −0.006 (1) | 0.023 (2) | −0.002 (1) |
C(12) | 0.032 (2) | 0.016 (1) | 0.035 (2) | 0.001 (1) | 0.017 (1) | 0.004 (1) |
C(13) | 0.022 (1) | 0.013 (1) | 0.025 (1) | 0.001 (1) | 0.012 (1) | 0.0041 (10) |
C(14) | 0.022 (1) | 0.018 (1) | 0.020 (1) | −0.001 (1) | 0.010 (1) | 0.0007 (10) |
C(15) | 0.022 (1) | 0.025 (1) | 0.023 (1) | 0.005 (1) | 0.010 (1) | 0.002 (1) |
C(16) | 0.022 (1) | 0.036 (2) | 0.022 (1) | 0.002 (1) | 0.009 (1) | 0.001 (1) |
C(17) | 0.023 (1) | 0.029 (1) | 0.030 (1) | −0.006 (1) | 0.015 (1) | −0.003 (1) |
C(18) | 0.023 (1) | 0.022 (1) | 0.029 (2) | −0.003 (1) | 0.013 (1) | 0.001 (1) |
C(19) | 0.024 (1) | 0.020 (1) | 0.027 (1) | −0.003 (1) | 0.017 (1) | 0.000 (1) |
C(20) | 0.033 (2) | 0.021 (1) | 0.032 (2) | −0.002 (1) | 0.017 (1) | −0.006 (1) |
C(21) | 0.043 (2) | 0.030 (2) | 0.040 (2) | −0.008 (1) | 0.022 (2) | −0.013 (1) |
C(22) | 0.029 (2) | 0.044 (2) | 0.023 (1) | −0.005 (1) | 0.008 (1) | −0.011 (1) |
C(23) | 0.027 (2) | 0.036 (2) | 0.025 (1) | −0.003 (1) | 0.012 (1) | 0.000 (1) |
Geometric parameters (Å, º) top
Zn(1)—Cl(1) | 2.2546 (8) | C(1)—C(2) | 1.523 (4) |
Zn(1)—N(1) | 2.264 (2) | C(2)—C(3) | 1.380 (4) |
Zn(1)—N(2) | 2.169 (3) | C(3)—C(4) | 1.400 (4) |
Zn(1)—N(3) | 2.143 (3) | C(4)—C(5) | 1.368 (5) |
Zn(1)—N(4) | 2.233 (3) | C(5)—C(6) | 1.388 (5) |
Zn(1)—N(5) | 2.178 (3) | C(7)—C(8) | 1.513 (4) |
Cl(2)—O(1) | 1.429 (3) | C(8)—C(9) | 1.392 (4) |
Cl(2)—O(2) | 1.438 (3) | C(9)—C(10) | 1.389 (4) |
Cl(2)—O(3) | 1.444 (3) | C(10)—C(11) | 1.388 (5) |
Cl(2)—O(4) | 1.438 (3) | C(11)—C(12) | 1.363 (5) |
N(1)—C(1) | 1.471 (4) | C(13)—C(14) | 1.523 (4) |
N(1)—C(7) | 1.479 (4) | C(13)—C(19) | 1.525 (4) |
N(1)—C(13) | 1.487 (4) | C(14)—C(15) | 1.387 (4) |
N(2)—C(2) | 1.339 (4) | C(15)—C(16) | 1.400 (4) |
N(2)—C(6) | 1.349 (4) | C(16)—C(17) | 1.379 (4) |
N(3)—C(8) | 1.338 (4) | C(17)—C(18) | 1.399 (4) |
N(3)—C(12) | 1.353 (4) | C(19)—C(20) | 1.385 (4) |
N(4)—C(14) | 1.353 (4) | C(20)—C(21) | 1.402 (5) |
N(4)—C(18) | 1.334 (4) | C(21)—C(22) | 1.379 (6) |
N(5)—C(19) | 1.344 (4) | C(22)—C(23) | 1.400 (5) |
N(5)—C(23) | 1.337 (4) | | |
| | | |
Cl(1)···O(5)i | 3.294 (3) | O(3)···C(13)vi | 3.399 (4) |
Cl(1)···C(16)ii | 3.443 (3) | O(3)···C(5)iv | 3.420 (4) |
O(1)···C(11)iii | 3.347 (4) | O(3)···C(7)vi | 3.594 (4) |
O(1)···C(3) | 3.360 (4) | O(4)···C(17)vii | 3.281 (4) |
O(1)···C(10)iii | 3.416 (4) | O(4)···C(18)vii | 3.454 (4) |
O(1)···C(7) | 3.467 (4) | O(4)···C(15)vi | 3.460 (4) |
O(1)···C(1) | 3.508 (4) | O(4)···C(11)iii | 3.559 (4) |
O(1)···C(9) | 3.513 (5) | O(4)···C(13)vi | 3.567 (4) |
O(1)···C(2) | 3.548 (4) | O(5)···C(17)viii | 3.230 (4) |
O(1)···C(8) | 3.595 (4) | O(5)···C(20)ix | 3.241 (4) |
O(2)···O(5) | 2.852 (4) | O(5)···C(21)ix | 3.303 (5) |
O(2)···C(6)iv | 3.361 (4) | O(5)···C(16)viii | 3.369 (4) |
O(2)···C(3) | 3.577 (5) | O(5)···C(12)iv | 3.494 (4) |
O(3)···C(5)v | 3.189 (4) | C(5)···C(7)ii | 3.539 (4) |
O(3)···O(3)vi | 3.261 (5) | C(10)···C(10)iii | 3.458 (8) |
O(3)···C(4)v | 3.326 (4) | | |
| | | |
Cl(1)—Zn(1)—N(1) | 177.85 (7) | Zn(1)—N(5)—C(19) | 112.5 (2) |
Cl(1)—Zn(1)—N(2) | 104.47 (7) | Zn(1)—N(5)—C(23) | 128.3 (2) |
Cl(1)—Zn(1)—N(3) | 102.92 (7) | C(19)—N(5)—C(23) | 119.2 (3) |
Cl(1)—Zn(1)—N(4) | 102.76 (7) | N(1)—C(1)—C(2) | 112.6 (2) |
Cl(1)—Zn(1)—N(5) | 103.04 (7) | N(2)—C(2)—C(1) | 117.5 (3) |
N(1)—Zn(1)—N(2) | 77.44 (9) | N(2)—C(2)—C(3) | 122.2 (3) |
N(1)—Zn(1)—N(3) | 78.07 (9) | C(1)—C(2)—C(3) | 120.3 (3) |
N(1)—Zn(1)—N(4) | 75.30 (9) | C(2)—C(3)—C(4) | 118.2 (3) |
N(1)—Zn(1)—N(5) | 75.87 (9) | C(3)—C(4)—C(5) | 119.8 (3) |
N(2)—Zn(1)—N(3) | 86.66 (10) | C(4)—C(5)—C(6) | 118.9 (3) |
N(2)—Zn(1)—N(4) | 152.68 (10) | N(2)—C(6)—C(5) | 121.7 (3) |
N(2)—Zn(1)—N(5) | 90.12 (10) | N(1)—C(7)—C(8) | 113.7 (2) |
N(3)—Zn(1)—N(4) | 89.41 (10) | N(3)—C(8)—C(7) | 118.3 (3) |
N(3)—Zn(1)—N(5) | 153.82 (9) | N(3)—C(8)—C(9) | 121.3 (3) |
N(4)—Zn(1)—N(5) | 81.65 (9) | C(7)—C(8)—C(9) | 120.4 (3) |
O(1)—Cl(2)—O(2) | 110.5 (2) | C(8)—C(9)—C(10) | 119.0 (3) |
O(1)—Cl(2)—O(3) | 109.2 (2) | C(9)—C(10)—C(11) | 119.2 (3) |
O(1)—Cl(2)—O(4) | 109.8 (2) | C(10)—C(11)—C(12) | 118.7 (3) |
O(2)—Cl(2)—O(3) | 107.4 (2) | N(3)—C(12)—C(11) | 122.7 (3) |
O(2)—Cl(2)—O(4) | 110.8 (2) | N(1)—C(13)—C(14) | 107.3 (2) |
O(3)—Cl(2)—O(4) | 109.1 (2) | N(1)—C(13)—C(19) | 108.2 (2) |
Zn(1)—N(1)—C(1) | 109.3 (2) | C(14)—C(13)—C(19) | 107.2 (2) |
Zn(1)—N(1)—C(7) | 108.7 (2) | N(4)—C(14)—C(13) | 114.4 (2) |
Zn(1)—N(1)—C(13) | 98.7 (2) | N(4)—C(14)—C(15) | 122.4 (3) |
C(1)—N(1)—C(7) | 112.3 (2) | C(13)—C(14)—C(15) | 123.3 (3) |
C(1)—N(1)—C(13) | 113.1 (2) | C(14)—C(15)—C(16) | 118.8 (3) |
C(7)—N(1)—C(13) | 113.6 (2) | C(15)—C(16)—C(17) | 118.8 (3) |
Zn(1)—N(2)—C(2) | 116.5 (2) | C(16)—C(17)—C(18) | 119.1 (3) |
Zn(1)—N(2)—C(6) | 123.8 (2) | N(4)—C(18)—C(17) | 122.4 (3) |
C(2)—N(2)—C(6) | 119.3 (3) | N(5)—C(19)—C(13) | 115.0 (3) |
Zn(1)—N(3)—C(8) | 116.7 (2) | N(5)—C(19)—C(20) | 122.5 (3) |
Zn(1)—N(3)—C(12) | 124.1 (2) | C(13)—C(19)—C(20) | 122.5 (3) |
C(8)—N(3)—C(12) | 119.1 (3) | C(19)—C(20)—C(21) | 118.4 (3) |
Zn(1)—N(4)—C(14) | 111.5 (2) | C(20)—C(21)—C(22) | 119.1 (3) |
Zn(1)—N(4)—C(18) | 129.7 (2) | C(21)—C(22)—C(23) | 119.1 (3) |
C(14)—N(4)—C(18) | 118.6 (3) | N(5)—C(23)—C(22) | 121.7 (3) |
| | | |
Zn(1)—N(1)—C(1)—C(2) | −27.5 (3) | N(3)—Zn(1)—N(5)—C(23) | 163.0 (3) |
Zn(1)—N(1)—C(7)—C(8) | 23.1 (3) | N(3)—C(8)—C(9)—C(10) | −1.2 (5) |
Zn(1)—N(1)—C(13)—C(14) | 59.5 (2) | N(3)—C(12)—C(11)—C(10) | −1.1 (6) |
Zn(1)—N(1)—C(13)—C(19) | −55.9 (2) | N(4)—Zn(1)—N(1)—C(1) | −161.0 (2) |
Zn(1)—N(2)—C(2)—C(1) | −10.8 (3) | N(4)—Zn(1)—N(1)—C(7) | 76.0 (2) |
Zn(1)—N(2)—C(2)—C(3) | 172.0 (2) | N(4)—Zn(1)—N(1)—C(13) | −42.6 (2) |
Zn(1)—N(2)—C(6)—C(5) | −172.8 (2) | N(4)—Zn(1)—N(2)—C(2) | −0.1 (4) |
Zn(1)—N(3)—C(8)—C(7) | 3.3 (3) | N(4)—Zn(1)—N(2)—C(6) | 171.7 (2) |
Zn(1)—N(3)—C(8)—C(9) | −177.9 (2) | N(4)—Zn(1)—N(3)—C(8) | −67.5 (2) |
Zn(1)—N(3)—C(12)—C(11) | 178.9 (3) | N(4)—Zn(1)—N(3)—C(12) | 115.5 (3) |
Zn(1)—N(4)—C(14)—C(13) | 6.8 (3) | N(4)—Zn(1)—N(5)—C(19) | 53.0 (2) |
Zn(1)—N(4)—C(14)—C(15) | −173.5 (2) | N(4)—Zn(1)—N(5)—C(23) | −125.8 (3) |
Zn(1)—N(4)—C(18)—C(17) | 173.6 (2) | N(4)—C(14)—C(13)—C(19) | 68.3 (3) |
Zn(1)—N(5)—C(19)—C(13) | −1.5 (3) | N(4)—C(14)—C(15)—C(16) | −1.1 (4) |
Zn(1)—N(5)—C(19)—C(20) | −178.9 (2) | N(4)—C(18)—C(17)—C(16) | −0.8 (5) |
Zn(1)—N(5)—C(23)—C(22) | 179.7 (3) | N(5)—Zn(1)—N(1)—C(1) | −76.1 (2) |
Cl(1)—Zn(1)—N(1)—C(1) | −135 (1) | N(5)—Zn(1)—N(1)—C(7) | 161.0 (2) |
Cl(1)—Zn(1)—N(1)—C(7) | 101 (1) | N(5)—Zn(1)—N(1)—C(13) | 42.3 (2) |
Cl(1)—Zn(1)—N(1)—C(13) | −17 (1) | N(5)—Zn(1)—N(2)—C(2) | 71.7 (2) |
Cl(1)—Zn(1)—N(2)—C(2) | 175.2 (2) | N(5)—Zn(1)—N(2)—C(6) | −116.5 (2) |
Cl(1)—Zn(1)—N(2)—C(6) | −13.0 (2) | N(5)—Zn(1)—N(3)—C(8) | 2.0 (4) |
Cl(1)—Zn(1)—N(3)—C(8) | −170.5 (2) | N(5)—Zn(1)—N(3)—C(12) | −175.0 (2) |
Cl(1)—Zn(1)—N(3)—C(12) | 12.5 (3) | N(5)—Zn(1)—N(4)—C(14) | −56.5 (2) |
Cl(1)—Zn(1)—N(4)—C(14) | −158.0 (2) | N(5)—Zn(1)—N(4)—C(18) | 128.1 (3) |
Cl(1)—Zn(1)—N(4)—C(18) | 26.5 (3) | N(5)—C(19)—C(13)—C(14) | −73.4 (3) |
Cl(1)—Zn(1)—N(5)—C(19) | 154.2 (2) | N(5)—C(19)—C(20)—C(21) | −0.9 (5) |
Cl(1)—Zn(1)—N(5)—C(23) | −24.5 (3) | N(5)—C(23)—C(22)—C(21) | −1.1 (5) |
N(1)—Zn(1)—N(2)—C(2) | −3.8 (2) | C(1)—N(1)—C(7)—C(8) | −98.1 (3) |
N(1)—Zn(1)—N(2)—C(6) | 168.1 (3) | C(1)—N(1)—C(13)—C(14) | 175.0 (2) |
N(1)—Zn(1)—N(3)—C(8) | 7.6 (2) | C(1)—N(1)—C(13)—C(19) | 59.6 (3) |
N(1)—Zn(1)—N(3)—C(12) | −169.4 (3) | C(1)—C(2)—N(2)—C(6) | 177.0 (3) |
N(1)—Zn(1)—N(4)—C(14) | 21.0 (2) | C(1)—C(2)—C(3)—C(4) | −176.1 (3) |
N(1)—Zn(1)—N(4)—C(18) | −154.4 (3) | C(2)—N(2)—C(6)—C(5) | −1.2 (4) |
N(1)—Zn(1)—N(5)—C(19) | −23.9 (2) | C(2)—C(1)—N(1)—C(7) | 93.3 (3) |
N(1)—Zn(1)—N(5)—C(23) | 157.4 (3) | C(2)—C(1)—N(1)—C(13) | −136.5 (2) |
N(1)—C(1)—C(2)—N(2) | 26.6 (4) | C(2)—C(3)—C(4)—C(5) | −0.4 (5) |
N(1)—C(1)—C(2)—C(3) | −156.1 (3) | C(3)—C(2)—N(2)—C(6) | −0.2 (5) |
N(1)—C(7)—C(8)—N(3) | −18.8 (4) | C(3)—C(4)—C(5)—C(6) | −0.9 (5) |
N(1)—C(7)—C(8)—C(9) | 162.5 (3) | C(7)—N(1)—C(13)—C(14) | −55.4 (3) |
N(1)—C(13)—C(14)—N(4) | −47.7 (3) | C(7)—N(1)—C(13)—C(19) | −170.8 (2) |
N(1)—C(13)—C(14)—C(15) | 132.6 (3) | C(7)—C(8)—N(3)—C(12) | −179.5 (3) |
N(1)—C(13)—C(19)—N(5) | 42.1 (3) | C(7)—C(8)—C(9)—C(10) | 177.5 (3) |
N(1)—C(13)—C(19)—C(20) | −140.5 (3) | C(8)—N(3)—C(12)—C(11) | 1.9 (5) |
N(2)—Zn(1)—N(1)—C(1) | 17.3 (2) | C(8)—C(7)—N(1)—C(13) | 131.9 (3) |
N(2)—Zn(1)—N(1)—C(7) | −105.7 (2) | C(8)—C(9)—C(10)—C(11) | 2.0 (6) |
N(2)—Zn(1)—N(1)—C(13) | 135.6 (2) | C(9)—C(8)—N(3)—C(12) | −0.7 (5) |
N(2)—Zn(1)—N(3)—C(8) | 85.4 (2) | C(9)—C(10)—C(11)—C(12) | −0.9 (6) |
N(2)—Zn(1)—N(3)—C(12) | −91.6 (3) | C(13)—C(14)—N(4)—C(18) | −177.2 (3) |
N(2)—Zn(1)—N(4)—C(14) | 17.3 (3) | C(13)—C(14)—C(15)—C(16) | 178.6 (3) |
N(2)—Zn(1)—N(4)—C(18) | −158.1 (3) | C(13)—C(19)—N(5)—C(23) | 177.4 (3) |
N(2)—Zn(1)—N(5)—C(19) | −100.9 (2) | C(13)—C(19)—C(20)—C(21) | −178.1 (3) |
N(2)—Zn(1)—N(5)—C(23) | 80.4 (3) | C(14)—N(4)—C(18)—C(17) | −1.6 (5) |
N(2)—C(2)—C(3)—C(4) | 1.0 (5) | C(14)—C(13)—C(19)—C(20) | 104.1 (3) |
N(2)—C(6)—C(5)—C(4) | 1.7 (5) | C(14)—C(15)—C(16)—C(17) | −1.3 (5) |
N(3)—Zn(1)—N(1)—C(1) | 106.5 (2) | C(15)—C(14)—N(4)—C(18) | 2.5 (4) |
N(3)—Zn(1)—N(1)—C(7) | −16.5 (2) | C(15)—C(14)—C(13)—C(19) | −111.4 (3) |
N(3)—Zn(1)—N(1)—C(13) | −135.2 (2) | C(15)—C(16)—C(17)—C(18) | 2.2 (5) |
N(3)—Zn(1)—N(2)—C(2) | −82.3 (2) | C(19)—N(5)—C(23)—C(22) | 1.0 (5) |
N(3)—Zn(1)—N(2)—C(6) | 89.5 (2) | C(19)—C(20)—C(21)—C(22) | 0.8 (5) |
N(3)—Zn(1)—N(4)—C(14) | 98.9 (2) | C(20)—C(19)—N(5)—C(23) | 0.0 (4) |
N(3)—Zn(1)—N(4)—C(18) | −76.6 (3) | C(20)—C(21)—C(22)—C(23) | 0.1 (6) |
N(3)—Zn(1)—N(5)—C(19) | −18.2 (3) | C(20)—C(21)—C(22)—C(23) | 0.1 (6) |
Symmetry codes: (i) x+1/2, −y+1/2, z−1/2; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+2, −y+1, −z+2; (iv) −x+3/2, y−1/2, −z+3/2; (v) x+1/2, −y+1/2, z+1/2; (vi) −x+2, −y, −z+2; (vii) x−1/2, −y+1/2, z+1/2; (viii) x−1, y, z; (ix) −x+3/2, y+1/2, −z+3/2. |