Supporting information
Crystallographic Information File (CIF) | |
Structure factor file (CIF format) | |
Structure factor file (CIF format) |
CCDC references: 131806; 131807
Data collection: PHILIPS PW1100/20 software for Zn; MSC/AFC Diffractometer Control Software for Ni. For both compounds, cell refinement: PHILIPS PW1100/20 software; data reduction: XTAL_DIFDAT_ADSORB_SORTRF_ADDREF; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: RAELS96 (Rae, 1996); molecular graphics: ORTEPII (Johnson, 1976).
[Zn(C22H48N6)](ClO4)2.xH2O | Dx = 1.41 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.5418 Å |
a = 10.191 (5) Å | Cell parameters from 25 reflections |
b = 17.678 (8) Å | θ = 31.9–38.6° |
c = 17.754 (9) Å | µ = 3.15 mm−1 |
β = 99.42 (2)° | T = 295 K |
V = 3155 (3) Å3 | Block, colourless |
Z = 4 | 0.26 × 0.20 × 0.16 mm |
F(000) = 1425.1 |
Philips PW1100/20 4-circle diffractometer | 2255 reflections with > 3σ(I) |
Radiation source: fine-focus sealed tube | θmax = 64.0°, θmin = 3.0° |
Graphite monochromator | h = −11→11 |
ω/2θ scan | k = 0→20 |
Absorption correction: analytical (de meulenaer & Tompa, 1965) | l = 0→20 |
Tmin = 0.567, Tmax = 0.725 | 3 standard reflections every 90 min |
2798 measured reflections | intensity decay: 7.1% |
2798 independent reflections |
Refinement on F | 62 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.054 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.090 | Hydrogen site location: inferred from neighbouring sites |
S = 1.73 | H-atom parameters not refined |
2255 reflections | Calculated w = 1/[σ2(Fo) + (0.04Fo)2] |
254 parameters | (Δ/σ)max = 0.29 |
Experimental. The structure also contains 0.608 H2O per formula moiety because the crystal was a four component intergrowth. A water is associated with 2 components of monoclinic P 21/n symmetry. The other two components have a C centred triclinic symmetry C1. The structure has four intergrowth components, each formed as a modulation of C2/c, using 4 of the 8 equivalent positions. Component 1, C1, positions 1,3,5,7. Component 2, C1, positions 2,4,6,8. Component 3, P21/n, positions 1,3,6,8. Component 4, P21/n, positions 2,4,5,7. Equal populations of components 3 and 4 makes symmetry of average C1. Reflection data was not merged because of triclinic diffraction symmetry. Populations of the 4 components were 0.299 (6), 0.093 (6), 0.304 (4) 0.304 (4) respectively. Atomic coordinates for cation were the same for components 1 and 3. anions A and B belong to component 1. Anions C and D belong to component 3. Anion C is constrained to be related to A by symmetry operation -x + 1, y, -z + 1/2. In subsequent tables ' indicates an atom obtained by the transformation -x + 1, y, -z + 1/2. Thus anion C is the same as A' and C' is the same as A. Consequently anion C is excluded from the list. Crystal was a 0.466 (10): 0.534 twin. |
Geometry. Anion C is the same as anion A'. Atoms marked ' are obtained from unprimed atoms by operation -x + 1,y,-z + 1/2. A l l e.s.d.'s are estimated using the full covariance matrix of the least squares problem and are thus conditional on the assumption that the various restraints and constraints are appropriate. |
Refinement. Extensive constraints and restraints used since there are four component structures and the h+k odd data was unobserved. Parent symmetry of C2/c was used to constrain thermal motion and TLX rigid body models were used to constrain exactly tetrahedral anions. Anion has approximate 3 symmetry and differences in so related bonds were restrained to approach zero. More detail is in associated paper |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn | 0.5005 (2) | 0.1568 (1) | 0.2552 (1) | 0.043 (1) | 0.604 (4) |
C1 | 0.8091 (6) | 0.1506 (3) | 0.0856 (4) | 0.084 (2) | 0.604 (4) |
C2 | 0.7066 (5) | 0.1529 (2) | 0.1412 (3) | 0.059 (1) | 0.604 (4) |
C3 | 0.2953 (5) | 0.1619 (2) | 0.3732 (3) | 0.059 (1) | 0.604 (4) |
C4 | 0.1979 (6) | 0.1638 (3) | 0.4317 (4) | 0.084 (2) | 0.604 (4) |
C11 | 0.6538 (5) | 0.2337 (3) | 0.1399 (3) | 0.065 (2) | 0.604 (4) |
N12 | 0.5206 (5) | 0.2388 (2) | 0.1648 (2) | 0.057 (1) | 0.604 (4) |
C13 | 0.4833 (7) | 0.3201 (3) | 0.1721 (4) | 0.075 (2) | 0.604 (4) |
C14 | 0.5238 (7) | 0.3528 (2) | 0.2510 (4) | 0.082 (2) | 0.604 (4) |
C14a | 0.5108 (19) | 0.4389 (3) | 0.2465 (7) | 0.150 (3) | 0.604 (4) |
C15 | 0.4413 (7) | 0.3234 (3) | 0.3080 (4) | 0.075 (2) | 0.604 (4) |
N16 | 0.4810 (6) | 0.2462 (2) | 0.3386 (2) | 0.057 (1) | 0.604 (4) |
C17 | 0.3988 (5) | 0.2232 (3) | 0.3975 (3) | 0.065 (2) | 0.604 (4) |
C21 | 0.7811 (5) | 0.1308 (3) | 0.2196 (3) | 0.058 (1) | 0.604 (4) |
N22 | 0.7183 (3) | 0.1582 (3) | 0.2851 (3) | 0.048 (1) | 0.604 (4) |
C23 | 0.7872 (6) | 0.1234 (4) | 0.3579 (3) | 0.069 (2) | 0.604 (4) |
C24 | 0.7283 (4) | 0.0494 (3) | 0.3784 (3) | 0.072 (2) | 0.604 (4) |
C24a | 0.8269 (6) | 0.0109 (6) | 0.4408 (5) | 0.115 (2) | 0.604 (4) |
C25 | 0.5971 (5) | 0.0582 (4) | 0.4064 (3) | 0.069 (1) | 0.604 (4) |
N26 | 0.4812 (4) | 0.0737 (3) | 0.3446 (3) | 0.056 (1) | 0.604 (4) |
C27 | 0.3560 (5) | 0.0828 (3) | 0.3778 (3) | 0.063 (2) | 0.604 (4) |
C31 | 0.5978 (5) | 0.0962 (3) | 0.1112 (3) | 0.063 (2) | 0.604 (4) |
N32 | 0.5185 (5) | 0.0692 (2) | 0.1698 (3) | 0.056 (1) | 0.604 (4) |
C33 | 0.3964 (5) | 0.0289 (3) | 0.1314 (4) | 0.069 (1) | 0.604 (4) |
C34 | 0.2751 (5) | 0.0786 (3) | 0.1123 (3) | 0.072 (2) | 0.604 (4) |
C34a | 0.1725 (6) | 0.0372 (6) | 0.0542 (5) | 0.115 (2) | 0.604 (4) |
C35 | 0.2105 (6) | 0.1000 (4) | 0.1800 (3) | 0.069 (2) | 0.604 (4) |
N36 | 0.2823 (3) | 0.1608 (3) | 0.2293 (3) | 0.048 (1) | 0.604 (4) |
C37 | 0.2123 (5) | 0.1779 (3) | 0.2953 (3) | 0.058 (1) | 0.604 (4) |
ClA | 0.9053 (4) | 0.3531 (1) | 0.3671 (2) | 0.139 (5) | 0.604 (4) |
O1A | 0.8938 (11) | 0.2835 (3) | 0.3319 (6) | 0.232 (8) | 0.604 (4) |
O2A | 0.8153 (10) | 0.3581 (7) | 0.4168 (6) | 0.413 (19) | 0.604 (4) |
O3A | 1.0322 (7) | 0.3615 (5) | 0.4068 (6) | 0.255 (8) | 0.604 (4) |
O4A | 0.8801 (11) | 0.4091 (4) | 0.3129 (5) | 0.257 (6) | 0.604 (4) |
ClB | 0.0648 (7) | 0.3414 (4) | 0.1140 (7) | 0.25 (2) | 0.301 (4) |
O1B | 0.1150 (17) | 0.2949 (10) | 0.1739 (11) | 0.155 (14) | 0.301 (4) |
O2B | 0.053 (2) | 0.3014 (11) | 0.0467 (10) | 0.56 (3) | 0.301 (4) |
O3B | −0.0584 (11) | 0.3676 (10) | 0.1239 (15) | 0.80 (7) | 0.301 (4) |
O4B | 0.1493 (12) | 0.4017 (7) | 0.1114 (13) | 0.154 (19) | 0.301 (4) |
ClD | 0.8646 (6) | 0.3186 (3) | 0.4248 (3) | 0.140 (9) | 0.303 (4) |
O1D | 0.8836 (14) | 0.2933 (7) | 0.3541 (5) | 0.194 (15) | 0.303 (4) |
O2D | 0.8968 (12) | 0.3941 (4) | 0.4320 (7) | 0.107 (6) | 0.303 (4) |
O3D | 0.7335 (9) | 0.3089 (8) | 0.4324 (8) | 0.254 (15) | 0.303 (4) |
O4D | 0.9444 (15) | 0.2781 (6) | 0.4806 (7) | 0.33 (2) | 0.303 (4) |
Ow | 0.6423 (19) | −0.0780 (7) | 0.2429 (12) | 0.176 (6) | 0.303 (4) |
Zn' | 0.4995 (2) | 0.1568 | 0.2448 (1) | 0.043 | 0.396 (4) |
C1' | 0.1909 (6) | 0.1506 (3) | 0.4144 (4) | 0.084 (2) | 0.396 (4) |
C2' | 0.2934 (5) | 0.1529 (2) | 0.3588 (3) | 0.059 (1) | 0.396 (4) |
C3' | 0.7047 (5) | 0.1619 (2) | 0.1268 (3) | 0.059 (1) | 0.396 (4) |
C4' | 0.8021 (6) | 0.1638 (3) | 0.0683 (4) | 0.084 (2) | 0.396 (4) |
C11' | 0.3462 (5) | 0.2337 (3) | 0.3601 (3) | 0.065 (2) | 0.396 (4) |
N12' | 0.4794 (5) | 0.2388 (2) | 0.3352 (2) | 0.057 (1) | 0.396 (4) |
C13' | 0.5167 (7) | 0.3201 (3) | 0.3279 (4) | 0.075 (2) | 0.396 (4) |
C14' | 0.4762 (7) | 0.3528 (2) | 0.2490 (4) | 0.082 (2) | 0.396 (4) |
C14a' | 0.4892 (19) | 0.4389 (3) | 0.2535 (7) | 0.150 (3) | 0.396 (4) |
C15' | 0.5587 (7) | 0.3234 (3) | 0.1920 (4) | 0.075 (2) | 0.396 (4) |
N16' | 0.5190 (6) | 0.2462 (2) | 0.1614 (2) | 0.057 (1) | 0.396 (4) |
C17' | 0.6012 (5) | 0.2232 (3) | 0.1025 (3) | 0.065 (2) | 0.396 (4) |
C21' | 0.2189 (5) | 0.1308 (3) | 0.2804 (3) | 0.058 (1) | 0.396 (4) |
N22' | 0.2817 (3) | 0.1582 (3) | 0.2149 (3) | 0.048 (1) | 0.396 (4) |
C23' | 0.2128 (6) | 0.1234 (4) | 0.1421 (3) | 0.069 (2) | 0.396 (4) |
C24' | 0.2717 (4) | 0.0494 (3) | 0.1216 (3) | 0.072 (2) | 0.396 (4) |
C24a' | 0.1731 (6) | 0.0109 (6) | 0.0592 (5) | 0.115 (2) | 0.396 (4) |
C25' | 0.4029 (5) | 0.0582 (4) | 0.0936 (3) | 0.069 (1) | 0.396 (4) |
N26' | 0.5188 (4) | 0.0737 (3) | 0.1554 (3) | 0.056 (1) | 0.396 (4) |
C27' | 0.6440 (5) | 0.0828 (3) | 0.1222 (3) | 0.063 (2) | 0.396 (4) |
C31' | 0.4022 (5) | 0.0962 (3) | 0.3888 (3) | 0.063 (2) | 0.396 (4) |
N32' | 0.4815 (5) | 0.0692 (2) | 0.3302 (3) | 0.056 (1) | 0.396 (4) |
C33' | 0.6036 (5) | 0.0289 (3) | 0.3686 (4) | 0.069 (1) | 0.396 (4) |
C34' | 0.7249 (5) | 0.0786 (3) | 0.3877 (3) | 0.072 (2) | 0.396 (4) |
C34a' | 0.8275 (6) | 0.0372 (6) | 0.4458 (5) | 0.115 (2) | 0.396 (4) |
C35' | 0.7895 (6) | 0.1000 (4) | 0.3200 (3) | 0.069 (2) | 0.396 (4) |
N36' | 0.7177 (3) | 0.1608 (3) | 0.2707 (3) | 0.048 (1) | 0.396 (4) |
C37' | 0.7877 (5) | 0.1779 (3) | 0.2047 (3) | 0.058 (1) | 0.396 (4) |
ClA' | 0.0947 (4) | 0.3531 (1) | 0.1329 (2) | 0.139 (6) | 0.396 (4) |
O1A' | 0.1062 (11) | 0.2835 (3) | 0.1681 (6) | 0.232 (5) | 0.396 (4) |
O2A' | 0.1847 (10) | 0.3581 (7) | 0.0832 (6) | 0.41 (2) | 0.396 (4) |
O3A' | −0.0322 (7) | 0.3615 (5) | 0.0932 (6) | 0.255 (9) | 0.396 (4) |
O4A' | 0.1199 (11) | 0.4091 (4) | 0.1871 (5) | 0.257 (10) | 0.396 (4) |
ClB' | 0.9352 (7) | 0.3414 (4) | 0.3860 (7) | 0.247 (13) | 0.094 (5) |
O1B' | 0.8850 (17) | 0.2949 (10) | 0.3261 (11) | 0.155 (15) | 0.094 (5) |
O2B' | 0.947 (2) | 0.3014 (11) | 0.4533 (10) | 0.56 (5) | 0.094 (5) |
O3B' | 1.0584 (11) | 0.3676 (10) | 0.3761 (15) | 0.80 (4) | 0.094 (5) |
O4B' | 0.8507 (12) | 0.4017 (7) | 0.3886 (13) | 0.154 (11) | 0.094 (5) |
ClD' | 0.1354 (6) | 0.3186 (3) | 0.0752 (3) | 0.120 (7) | 0.303 (4) |
O1D' | 0.1164 (14) | 0.2933 (7) | 0.1459 (5) | 0.150 (9) | 0.303 (4) |
O2D' | 0.1032 (12) | 0.3941 (4) | 0.0680 (7) | 0.138 (8) | 0.303 (4) |
O3D' | 0.2665 (9) | 0.3089 (8) | 0.0676 (8) | 0.219 (12) | 0.303 (4) |
O4D' | 0.0556 (15) | 0.2781 (6) | 0.0194 (7) | 0.296 (16) | 0.303 (4) |
Ow' | 0.3577 (19) | −0.0780 (7) | 0.2571 (12) | 0.176 (6) | 0.303 (4) |
H1C1 | 0.8465 | 0.0984 | 0.0847 | 0.084 | 0.604 |
H2C1 | 0.7643 | 0.1649 | 0.0332 | 0.084 | 0.604 |
H3C1 | 0.8827 | 0.1872 | 0.1032 | 0.084 | 0.604 |
H1C4 | 0.1278 | 0.1244 | 0.4181 | 0.084 | 0.604 |
H2C4 | 0.2480 | 0.1535 | 0.4840 | 0.084 | 0.604 |
H3C4 | 0.1553 | 0.2149 | 0.4308 | 0.084 | 0.604 |
H1C11 | 0.7185 | 0.2653 | 0.1750 | 0.065 | 0.604 |
H2C11 | 0.6459 | 0.2538 | 0.0867 | 0.065 | 0.604 |
H1C13 | 0.3844 | 0.3245 | 0.1581 | 0.075 | 0.604 |
H2C13 | 0.5268 | 0.3505 | 0.1356 | 0.075 | 0.604 |
H1C14 | 0.6191 | 0.3397 | 0.2694 | 0.082 | 0.604 |
H1C14a | 0.5652 | 0.4589 | 0.2088 | 0.150 | 0.604 |
H2C14a | 0.4154 | 0.4529 | 0.2298 | 0.150 | 0.604 |
H3C14a | 0.5433 | 0.4613 | 0.2979 | 0.150 | 0.604 |
H1C15 | 0.3605 | 0.3099 | 0.2704 | 0.075 | 0.604 |
H2C15 | 0.4136 | 0.3465 | 0.3543 | 0.075 | 0.604 |
H1C17 | 0.3512 | 0.2691 | 0.4118 | 0.065 | 0.604 |
H2C17 | 0.4606 | 0.2042 | 0.4432 | 0.065 | 0.604 |
H1C21 | 0.7862 | 0.0743 | 0.2222 | 0.058 | 0.604 |
H2C21 | 0.8730 | 0.1522 | 0.2253 | 0.058 | 0.604 |
H1C23 | 0.7830 | 0.1601 | 0.4003 | 0.069 | 0.604 |
H2C23 | 0.8822 | 0.1144 | 0.3528 | 0.069 | 0.604 |
H1C24 | 0.7146 | 0.0162 | 0.3322 | 0.072 | 0.604 |
H1C24a | 0.9144 | 0.0047 | 0.4229 | 0.115 | 0.604 |
H2C24a | 0.8390 | 0.0426 | 0.4880 | 0.115 | 0.604 |
H3C24a | 0.7919 | −0.0400 | 0.4523 | 0.115 | 0.604 |
H1C25 | 0.6091 | 0.1099 | 0.4294 | 0.069 | 0.604 |
H2C25 | 0.5522 | 0.0249 | 0.4400 | 0.069 | 0.604 |
H1C27 | 0.3761 | 0.0683 | 0.4329 | 0.063 | 0.604 |
H2C27 | 0.2881 | 0.0474 | 0.3502 | 0.063 | 0.604 |
H1C31 | 0.5356 | 0.1208 | 0.0688 | 0.063 | 0.604 |
H2C31 | 0.6405 | 0.0514 | 0.0909 | 0.063 | 0.604 |
H1C33 | 0.3753 | −0.0124 | 0.1661 | 0.069 | 0.604 |
H2C33 | 0.4162 | 0.0063 | 0.0828 | 0.069 | 0.604 |
H1C34 | 0.3017 | 0.1261 | 0.0881 | 0.072 | 0.604 |
H1C34a | 0.2139 | 0.0226 | 0.0090 | 0.115 | 0.604 |
H2C34a | 0.1418 | −0.0093 | 0.0782 | 0.115 | 0.604 |
H3C34a | 0.0949 | 0.0712 | 0.0375 | 0.115 | 0.604 |
H1C35 | 0.2379 | 0.0551 | 0.2131 | 0.069 | 0.604 |
H2C35 | 0.1168 | 0.1139 | 0.1839 | 0.069 | 0.604 |
H1C37 | 0.1299 | 0.1464 | 0.2900 | 0.058 | 0.604 |
H2C37 | 0.1876 | 0.2327 | 0.2931 | 0.058 | 0.604 |
H1N12 | 0.4571 | 0.2203 | 0.1196 | 0.057 | 0.604 |
H1N22 | 0.7420 | 0.2131 | 0.2899 | 0.048 | 0.604 |
H1N32 | 0.5745 | 0.0288 | 0.1986 | 0.056 | 0.604 |
H1N16 | 0.5729 | 0.2529 | 0.3677 | 0.057 | 0.604 |
H1N26 | 0.4678 | 0.0247 | 0.3163 | 0.056 | 0.604 |
H1N36 | 0.2649 | 0.2071 | 0.1967 | 0.048 | 0.604 |
H1C1' | 0.1535 | 0.0984 | 0.4153 | 0.084 | 0.604 |
H2C1' | 0.2357 | 0.1649 | 0.4668 | 0.084 | 0.604 |
H3C1' | 0.1173 | 0.1872 | 0.3968 | 0.084 | 0.604 |
H1C4' | 0.8722 | 0.1244 | 0.0819 | 0.084 | 0.604 |
H2C4' | 0.7520 | 0.1535 | 0.0160 | 0.084 | 0.604 |
H3C4' | 0.8447 | 0.2149 | 0.0692 | 0.084 | 0.604 |
H1C11' | 0.2815 | 0.2653 | 0.3250 | 0.065 | 0.604 |
H2C11' | 0.3541 | 0.2538 | 0.4133 | 0.065 | 0.604 |
H1C13' | 0.6156 | 0.3245 | 0.3419 | 0.075 | 0.604 |
H2C13' | 0.4732 | 0.3505 | 0.3644 | 0.075 | 0.604 |
H1C14' | 0.3809 | 0.3397 | 0.2306 | 0.082 | 0.604 |
H1C14a' | 0.4348 | 0.4589 | 0.2912 | 0.150 | 0.604 |
H2C14a' | 0.5846 | 0.4529 | 0.2702 | 0.150 | 0.604 |
H3C14a' | 0.4567 | 0.4613 | 0.2021 | 0.150 | 0.604 |
H1C15' | 0.6395 | 0.3099 | 0.2296 | 0.075 | 0.604 |
H2C15' | 0.5864 | 0.3465 | 0.1457 | 0.075 | 0.604 |
H1C17' | 0.6488 | 0.2691 | 0.0882 | 0.065 | 0.604 |
H2C17' | 0.5394 | 0.2042 | 0.0568 | 0.065 | 0.604 |
H1C21' | 0.2138 | 0.0743 | 0.2778 | 0.058 | 0.604 |
H2C21' | 0.1270 | 0.1522 | 0.2747 | 0.058 | 0.604 |
H1C23' | 0.2170 | 0.1601 | 0.0997 | 0.069 | 0.396 |
H2C23' | 0.1178 | 0.1144 | 0.1472 | 0.069 | 0.396 |
H1C24' | 0.2854 | 0.0162 | 0.1678 | 0.072 | 0.396 |
H1C24a' | 0.0856 | 0.0047 | 0.0771 | 0.115 | 0.396 |
H2C24a' | 0.1610 | 0.0426 | 0.0120 | 0.115 | 0.396 |
H3C24a' | 0.2081 | −0.0400 | 0.0477 | 0.115 | 0.396 |
H1C25' | 0.3909 | 0.1099 | 0.0706 | 0.069 | 0.396 |
H2C25' | 0.4478 | 0.0249 | 0.0600 | 0.069 | 0.396 |
H1C27' | 0.6239 | 0.0683 | 0.0671 | 0.063 | 0.396 |
H2C27' | 0.7119 | 0.0474 | 0.1498 | 0.063 | 0.396 |
H1C31' | 0.4644 | 0.1208 | 0.4312 | 0.063 | 0.396 |
H2C31' | 0.3595 | 0.0514 | 0.4091 | 0.063 | 0.396 |
H1C33' | 0.6247 | −0.0124 | 0.3339 | 0.069 | 0.396 |
H2C33' | 0.5838 | 0.0063 | 0.4172 | 0.069 | 0.396 |
H1C34' | 0.6983 | 0.1261 | 0.4119 | 0.072 | 0.396 |
H1C34a' | 0.7861 | 0.0226 | 0.4910 | 0.115 | 0.396 |
H2C34a' | 0.8582 | −0.0093 | 0.4218 | 0.115 | 0.396 |
H3C34a' | 0.9051 | 0.0712 | 0.4625 | 0.115 | 0.396 |
H1C35' | 0.7621 | 0.0551 | 0.2869 | 0.069 | 0.396 |
H2C35' | 0.8832 | 0.1139 | 0.3161 | 0.069 | 0.396 |
H1C37' | 0.8701 | 0.1464 | 0.2100 | 0.058 | 0.396 |
H2C37' | 0.8124 | 0.2327 | 0.2069 | 0.058 | 0.396 |
H1N12' | 0.5429 | 0.2203 | 0.3804 | 0.057 | 0.396 |
H1N22' | 0.2580 | 0.2131 | 0.2101 | 0.048 | 0.396 |
H1N32' | 0.4255 | 0.0288 | 0.3014 | 0.056 | 0.396 |
H1N16' | 0.4271 | 0.2529 | 0.1323 | 0.057 | 0.396 |
H1N26' | 0.5322 | 0.0247 | 0.1837 | 0.056 | 0.396 |
H1N36' | 0.7351 | 0.2071 | 0.3033 | 0.048 | 0.396 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn | 0.041 | 0.036 | 0.049 (1) | 0.000 | 0.002 | 0.000 |
C1 | 0.072 (3) | 0.116 (4) | 0.073 (4) | −0.008 (4) | 0.035 (2) | −0.006 (5) |
C2 | 0.050 (2) | 0.074 (2) | 0.055 (2) | 0.003 (3) | 0.017 (2) | −0.006 (3) |
C3 | 0.050 (2) | 0.074 (2) | 0.055 (2) | −0.003 (3) | 0.017 (2) | 0.006 (3) |
C4 | 0.072 (3) | 0.116 (4) | 0.073 (4) | 0.008 (4) | 0.035 (2) | 0.006 (5) |
C11 | 0.062 (4) | 0.069 (3) | 0.065 (4) | −0.008 (3) | 0.016 (3) | 0.012 (3) |
N12 | 0.054 (2) | 0.054 (2) | 0.062 (2) | 0.002 (1) | 0.011 (1) | 0.012 (1) |
C13 | 0.079 (4) | 0.045 (2) | 0.106 (5) | 0.009 (3) | 0.027 (4) | 0.022 (2) |
C14 | 0.070 (6) | 0.039 (3) | 0.142 (6) | 0.000 | 0.038 (6) | 0.000 |
C14a | 0.156 (7) | 0.038 (3) | 0.283 (8) | 0.000 | 0.113 (8) | 0.000 |
C15 | 0.079 (4) | 0.045 (2) | 0.106 (5) | −0.009 (3) | 0.027 (4) | −0.022 (2) |
N16 | 0.054 (2) | 0.054 (2) | 0.062 (2) | −0.002 (1) | 0.011 (1) | −0.012 (1) |
C17 | 0.062 (4) | 0.069 (3) | 0.065 (4) | 0.008 (3) | 0.016 (3) | −0.012 (3) |
C21 | 0.046 (2) | 0.064 (3) | 0.066 (3) | 0.000 (3) | 0.017 (2) | −0.001 (3) |
N22 | 0.041 (1) | 0.054 (1) | 0.048 (2) | −0.001 (1) | 0.001 (1) | 0.001 (1) |
C23 | 0.050 (2) | 0.079 (4) | 0.075 (5) | 0.003 (2) | −0.003 (3) | 0.019 (3) |
C24 | 0.058 (2) | 0.081 (5) | 0.076 (3) | 0.025 (3) | 0.008 (2) | 0.031 (3) |
C24a | 0.078 (3) | 0.154 (5) | 0.110 (4) | 0.039 (3) | 0.005 (3) | 0.068 (4) |
C25 | 0.065 (3) | 0.062 (3) | 0.076 (4) | 0.008 (2) | 0.002 (3) | 0.025 (2) |
N26 | 0.050 (1) | 0.048 (1) | 0.072 (2) | 0.003 (1) | 0.009 (1) | 0.013 (1) |
C27 | 0.052 (4) | 0.072 (3) | 0.069 (3) | 0.000 (3) | 0.016 (3) | 0.018 (2) |
C31 | 0.052 (4) | 0.072 (3) | 0.069 (3) | 0.000 (3) | 0.016 (3) | −0.018 (2) |
N32 | 0.050 (1) | 0.048 (1) | 0.072 (2) | −0.003 (1) | 0.009 (1) | −0.013 (1) |
C33 | 0.065 (3) | 0.062 (3) | 0.076 (4) | −0.008 (2) | 0.002 (3) | −0.025 (2) |
C34 | 0.058 (2) | 0.081 (5) | 0.076 (3) | −0.025 (3) | 0.008 (2) | −0.031 (3) |
C34a | 0.078 (3) | 0.154 (5) | 0.110 (4) | −0.039 (3) | 0.005 (3) | −0.068 (4) |
C35 | 0.050 (2) | 0.079 (4) | 0.075 (5) | −0.003 (2) | −0.003 (3) | −0.019 (3) |
N36 | 0.041 (1) | 0.054 (1) | 0.048 (2) | 0.001 (1) | 0.001 (1) | −0.001 (1) |
C37 | 0.046 (2) | 0.064 (3) | 0.066 (3) | 0.000 (3) | 0.017 (2) | 0.001 (3) |
ClA | 0.216 (5) | 0.072 (4) | 0.099 (7) | −0.014 (2) | −0.067 (3) | −0.009 (4) |
O1A | 0.337 (11) | 0.076 (9) | 0.225 (10) | −0.033 (4) | −0.122 (7) | −0.044 (6) |
O2A | 0.444 (17) | 0.53 (3) | 0.286 (17) | 0.116 (17) | 0.133 (17) | 0.010 (15) |
O3A | 0.308 (8) | 0.170 (9) | 0.212 (12) | −0.098 (8) | −0.183 (9) | 0.042 (8) |
O4A | 0.262 (13) | 0.121 (5) | 0.327 (16) | −0.039 (5) | −0.131 (9) | 0.121 (9) |
ClB | 0.060 (11) | 0.163 (16) | 0.49 (4) | −0.031 (5) | −0.050 (11) | 0.22 (2) |
O1B | 0.094 (13) | 0.114 (17) | 0.26 (3) | 0.004 (8) | 0.043 (11) | 0.09 (2) |
O2B | 0.76 (5) | 0.40 (4) | 0.36 (5) | −0.43 (4) | −0.39 (3) | 0.19 (3) |
O3B | 0.113 (11) | 0.47 (5) | 1.85 (10) | 0.149 (14) | 0.30 (2) | 0.81 (7) |
O4B | 0.071 (13) | 0.068 (14) | 0.32 (4) | 0.008 (5) | 0.020 (10) | 0.077 (19) |
ClD | 0.183 (11) | 0.093 (10) | 0.121 (9) | −0.017 (5) | −0.041 (6) | −0.020 (8) |
O1D | 0.197 (19) | 0.176 (14) | 0.195 (13) | −0.027 (11) | −0.009 (12) | −0.119 (13) |
O2D | 0.125 (9) | 0.089 (8) | 0.084 (8) | −0.001 (6) | −0.048 (6) | −0.020 (7) |
O3D | 0.255 (15) | 0.27 (3) | 0.25 (3) | −0.153 (17) | 0.067 (15) | −0.127 (18) |
O4D | 0.50 (4) | 0.134 (15) | 0.27 (2) | 0.032 (12) | −0.16 (2) | 0.055 (13) |
Ow | 0.181 (13) | 0.065 (7) | 0.258 (17) | 0.013 (8) | −0.029 (15) | 0.012 (10) |
Zn' | 0.041 | 0.036 | 0.049 (1) | 0.000 | 0.002 | 0.000 |
C1' | 0.072 (3) | 0.116 (4) | 0.073 (4) | 0.008 (4) | 0.035 (2) | 0.006 (5) |
C2' | 0.050 (2) | 0.074 (2) | 0.055 (2) | −0.003 (3) | 0.017 (2) | 0.006 (3) |
C3' | 0.050 (2) | 0.074 (2) | 0.055 (2) | −0.003 (3) | 0.017 (2) | 0.006 (3) |
C4' | 0.072 (3) | 0.116 (4) | 0.073 (4) | 0.008 (4) | 0.035 (2) | 0.006 (5) |
C11' | 0.062 (4) | 0.069 (3) | 0.065 (4) | 0.008 (3) | 0.016 (3) | −0.012 (3) |
N12' | 0.054 (2) | 0.054 (2) | 0.062 (2) | −0.002 (1) | 0.011 (1) | −0.012 (1) |
C13' | 0.079 (4) | 0.045 (2) | 0.106 (5) | −0.009 (3) | 0.027 (4) | −0.022 (2) |
C14' | 0.070 (6) | 0.039 (3) | 0.142 (6) | 0.000 | 0.038 (6) | 0.000 |
C14a' | 0.156 (7) | 0.038 (3) | 0.283 (8) | 0.000 | 0.113 (8) | 0.000 |
C15' | 0.079 (4) | 0.045 (2) | 0.106 (5) | 0.009 (3) | 0.027 (4) | 0.022 (2) |
N16' | 0.054 (2) | 0.054 (2) | 0.062 (2) | 0.002 (1) | 0.011 (1) | 0.012 (1) |
C17' | 0.062 (4) | 0.069 (3) | 0.065 (4) | −0.008 (3) | 0.016 (3) | 0.012 (3) |
C21' | 0.046 (2) | 0.064 (3) | 0.066 (3) | 0.000 (3) | 0.017 (2) | 0.001 (3) |
N22' | 0.041 (1) | 0.054 (1) | 0.048 (2) | 0.001 (1) | 0.001 (1) | −0.001 (1) |
C23' | 0.050 (2) | 0.079 (4) | 0.075 (5) | −0.003 (2) | −0.003 (3) | −0.019 (3) |
C24' | 0.058 (2) | 0.081 (5) | 0.076 (3) | −0.025 (3) | 0.008 (2) | −0.031 (3) |
C24a' | 0.078 (3) | 0.154 (5) | 0.110 (4) | −0.039 (3) | 0.005 (3) | −0.068 (4) |
C25' | 0.065 (3) | 0.062 (3) | 0.076 (4) | −0.008 (2) | 0.002 (3) | −0.025 (2) |
N26' | 0.050 (1) | 0.048 (1) | 0.072 (2) | −0.003 (1) | 0.009 (1) | −0.013 (1) |
C27' | 0.052 (4) | 0.072 (3) | 0.069 (3) | 0.000 (3) | 0.016 (3) | −0.018 (2) |
C31' | 0.052 (4) | 0.072 (3) | 0.069 (3) | 0.000 (3) | 0.016 (3) | 0.018 (2) |
N32' | 0.050 (1) | 0.048 (1) | 0.072 (2) | 0.003 (1) | 0.009 (1) | 0.013 (1) |
C33' | 0.065 (3) | 0.062 (3) | 0.076 (4) | 0.008 (2) | 0.002 (3) | 0.025 (2) |
C34' | 0.058 (2) | 0.081 (5) | 0.076 (3) | 0.025 (3) | 0.008 (2) | 0.031 (3) |
C34a' | 0.078 (3) | 0.154 (5) | 0.110 (4) | 0.039 (3) | 0.005 (3) | 0.068 (4) |
C35' | 0.050 (2) | 0.079 (4) | 0.075 (5) | 0.003 (2) | −0.003 (3) | 0.019 (3) |
N36' | 0.041 (1) | 0.054 (1) | 0.048 (2) | −0.001 (1) | 0.001 (1) | 0.001 (1) |
C37' | 0.046 (2) | 0.064 (3) | 0.066 (3) | 0.000 (3) | 0.017 (2) | −0.001 (3) |
ClA' | 0.216 (5) | 0.072 (4) | 0.099 (7) | 0.014 (2) | −0.067 (3) | 0.009 (4) |
O1A' | 0.337 (11) | 0.076 (9) | 0.225 (10) | 0.033 (4) | −0.122 (7) | 0.044 (6) |
O2A' | 0.444 (17) | 0.53 (3) | 0.286 (17) | −0.116 (17) | 0.133 (17) | −0.010 (15) |
O3A' | 0.308 (8) | 0.170 (9) | 0.212 (12) | 0.098 (8) | −0.183 (9) | −0.042 (8) |
O4A' | 0.262 (13) | 0.121 (5) | 0.327 (16) | 0.039 (5) | −0.131 (9) | −0.121 (9) |
ClB' | 0.060 (11) | 0.163 (16) | 0.49 (4) | 0.031 (5) | −0.050 (11) | −0.22 (2) |
O1B' | 0.094 (13) | 0.114 (17) | 0.26 (3) | −0.004 (8) | 0.043 (11) | −0.09 (2) |
O2B' | 0.76 (5) | 0.40 (4) | 0.36 (5) | 0.43 (4) | −0.39 (3) | −0.19 (3) |
O3B' | 0.113 (11) | 0.47 (5) | 1.85 (10) | −0.149 (14) | 0.30 (2) | −0.81 (7) |
O4B' | 0.071 (13) | 0.068 (14) | 0.32 (4) | −0.008 (5) | 0.020 (10) | −0.077 (19) |
ClD' | 0.183 (11) | 0.093 (10) | 0.121 (9) | 0.017 (5) | −0.041 (6) | 0.020 (8) |
O1D' | 0.197 (19) | 0.176 (14) | 0.195 (13) | 0.027 (11) | −0.009 (12) | 0.119 (13) |
O2D' | 0.125 (9) | 0.089 (8) | 0.084 (8) | 0.001 (6) | −0.048 (6) | 0.020 (7) |
O3D' | 0.255 (15) | 0.27 (3) | 0.25 (3) | 0.153 (17) | 0.067 (15) | 0.127 (18) |
O4D' | 0.50 (4) | 0.134 (15) | 0.27 (2) | −0.032 (12) | −0.16 (2) | −0.055 (13) |
Ow' | 0.181 (13) | 0.065 (7) | 0.258 (17) | −0.013 (8) | −0.029 (15) | −0.012 (10) |
H1C1 | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H2C1 | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H3C1 | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H1C4 | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H2C4 | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H3C4 | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H1C11 | 0.062 | 0.069 | 0.065 | −0.008 | 0.016 | 0.012 |
H2C11 | 0.062 | 0.069 | 0.065 | −0.008 | 0.016 | 0.012 |
H1C13 | 0.079 | 0.045 | 0.106 | 0.009 | 0.027 | 0.022 |
H2C13 | 0.079 | 0.045 | 0.106 | 0.009 | 0.027 | 0.022 |
H1C14 | 0.070 | 0.039 | 0.142 | 0.000 | 0.038 | 0.000 |
H1C14a | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H2C14a | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H3C14a | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H1C15 | 0.079 | 0.045 | 0.106 | −0.009 | 0.027 | −0.022 |
H2C15 | 0.079 | 0.045 | 0.106 | −0.009 | 0.027 | −0.022 |
H1C17 | 0.062 | 0.069 | 0.065 | 0.008 | 0.016 | −0.012 |
H2C17 | 0.062 | 0.069 | 0.065 | 0.008 | 0.016 | −0.012 |
H1C21 | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | −0.001 |
H2C21 | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | −0.001 |
H1C23 | 0.050 | 0.079 | 0.075 | 0.003 | −0.003 | 0.019 |
H2C23 | 0.050 | 0.079 | 0.075 | 0.003 | −0.003 | 0.019 |
H1C24 | 0.058 | 0.081 | 0.076 | 0.025 | 0.008 | 0.031 |
H1C24a | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H2C24a | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H3C24a | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H1C25 | 0.065 | 0.062 | 0.076 | 0.008 | 0.002 | 0.025 |
H2C25 | 0.065 | 0.062 | 0.076 | 0.008 | 0.002 | 0.025 |
H1C27 | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | 0.018 |
H2C27 | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | 0.018 |
H1C31 | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | −0.018 |
H2C31 | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | −0.018 |
H1C33 | 0.065 | 0.062 | 0.076 | −0.008 | 0.002 | −0.025 |
H2C33 | 0.065 | 0.062 | 0.076 | −0.008 | 0.002 | −0.025 |
H1C34 | 0.058 | 0.081 | 0.076 | −0.025 | 0.008 | −0.031 |
H1C34a | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H2C34a | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H3C34a | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H1C35 | 0.050 | 0.079 | 0.075 | −0.003 | −0.003 | −0.019 |
H2C35 | 0.050 | 0.079 | 0.075 | −0.003 | −0.003 | −0.019 |
H1C37 | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | 0.001 |
H2C37 | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | 0.001 |
H1N12 | 0.054 | 0.054 | 0.062 | 0.002 | 0.011 | 0.012 |
H1N22 | 0.041 | 0.054 | 0.048 | −0.001 | 0.001 | 0.001 |
H1N32 | 0.050 | 0.048 | 0.072 | −0.003 | 0.009 | −0.013 |
H1N16 | 0.054 | 0.054 | 0.062 | −0.002 | 0.011 | −0.012 |
H1N26 | 0.050 | 0.048 | 0.072 | 0.003 | 0.009 | 0.013 |
H1N36 | 0.041 | 0.054 | 0.048 | 0.001 | 0.001 | −0.001 |
H1C1' | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H2C1' | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H3C1' | 0.072 | 0.116 | 0.073 | 0.008 | 0.035 | 0.006 |
H1C4' | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H2C4' | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H3C4' | 0.072 | 0.116 | 0.073 | −0.008 | 0.035 | −0.006 |
H1C11' | 0.062 | 0.069 | 0.065 | 0.008 | 0.016 | −0.012 |
H2C11' | 0.062 | 0.069 | 0.065 | 0.008 | 0.016 | −0.012 |
H1C13' | 0.079 | 0.045 | 0.106 | −0.009 | 0.027 | −0.022 |
H2C13' | 0.079 | 0.045 | 0.106 | −0.009 | 0.027 | −0.022 |
H1C14' | 0.070 | 0.039 | 0.142 | 0.000 | 0.038 | 0.000 |
H1C14a' | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H2C14a' | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H3C14a' | 0.156 | 0.038 | 0.283 | 0.000 | 0.113 | 0.000 |
H1C15' | 0.079 | 0.045 | 0.106 | 0.009 | 0.027 | 0.022 |
H2C15' | 0.079 | 0.045 | 0.106 | 0.009 | 0.027 | 0.022 |
H1C17' | 0.062 | 0.069 | 0.065 | −0.008 | 0.016 | 0.012 |
H2C17' | 0.062 | 0.069 | 0.065 | −0.008 | 0.016 | 0.012 |
H1C21' | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | 0.001 |
H2C21' | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | 0.001 |
H1C23' | 0.050 | 0.079 | 0.075 | −0.003 | −0.003 | −0.019 |
H2C23' | 0.050 | 0.079 | 0.075 | −0.003 | −0.003 | −0.019 |
H1C24' | 0.058 | 0.081 | 0.076 | −0.025 | 0.008 | −0.031 |
H1C24a' | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H2C24a' | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H3C24a' | 0.078 | 0.154 | 0.110 | −0.039 | 0.005 | −0.068 |
H1C25' | 0.065 | 0.062 | 0.076 | −0.008 | 0.002 | −0.025 |
H2C25' | 0.065 | 0.062 | 0.076 | −0.008 | 0.002 | −0.025 |
H1C27' | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | −0.018 |
H2C27' | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | −0.018 |
H1C31' | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | 0.018 |
H2C31' | 0.052 | 0.072 | 0.069 | 0.000 | 0.016 | 0.018 |
H1C33' | 0.065 | 0.062 | 0.076 | 0.008 | 0.002 | 0.025 |
H2C33' | 0.065 | 0.062 | 0.076 | 0.008 | 0.002 | 0.025 |
H1C34' | 0.058 | 0.081 | 0.076 | 0.025 | 0.008 | 0.031 |
H1C34a' | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H2C34a' | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H3C34a' | 0.078 | 0.154 | 0.110 | 0.039 | 0.005 | 0.068 |
H1C35' | 0.050 | 0.079 | 0.075 | 0.003 | −0.003 | 0.019 |
H2C35' | 0.050 | 0.079 | 0.075 | 0.003 | −0.003 | 0.019 |
H1C37' | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | −0.001 |
H2C37' | 0.046 | 0.064 | 0.066 | 0.000 | 0.017 | −0.001 |
H1N12' | 0.054 | 0.054 | 0.062 | −0.002 | 0.011 | −0.012 |
H1N22' | 0.041 | 0.054 | 0.048 | 0.001 | 0.001 | −0.001 |
H1N32' | 0.050 | 0.048 | 0.072 | 0.003 | 0.009 | 0.013 |
H1N16' | 0.054 | 0.054 | 0.062 | 0.002 | 0.011 | 0.012 |
H1N26' | 0.050 | 0.048 | 0.072 | −0.003 | 0.009 | −0.013 |
H1N36' | 0.041 | 0.054 | 0.048 | −0.001 | 0.001 | 0.001 |
Zn—N12 | 2.196 (2) | Zn—N16 | 2.196 (2) |
Zn—N22 | 2.196 (2) | Zn—N26 | 2.196 (2) |
Zn—N32 | 2.196 (2) | Zn—N36 | 2.196 (2) |
C1—C2 | 1.549 (6) | C3—C4 | 1.549 (6) |
C2—C11 | 1.524 (3) | C2—C21 | 1.524 (3) |
C11—N12 | 1.497 (4) | C21—N22 | 1.497 (4) |
N12—C13 | 1.498 (4) | N22—C23 | 1.497 (4) |
C13—C14 | 1.509 (4) | C23—C24 | 1.509 (4) |
C14—C14a | 1.529 (5) | C24—C24a | 1.529 (5) |
C14—C15 | 1.509 (4) | C24—C25 | 1.509 (4) |
C15—N16 | 1.500 (4) | C25—N26 | 1.500 (4) |
C3—C17 | 1.524 (3) | C3—C27 | 1.524 (3) |
N16—C17 | 1.499 (4) | N26—C27 | 1.499 (4) |
C2—C31 | 1.524 (3) | ClA—O1A | 1.376 (3) |
C31—N32 | 1.497 (4) | N22—O1A | 2.882 (9) |
N32—C33 | 1.497 (4) | N36—O1B | 2.990 (14) |
C33—C34 | 1.509 (4) | N36—O1C | 2.909 (8) |
C34—C34a | 1.529 (5) | N22—O1D | 3.060 (12) |
C34—C35 | 1.509 (4) | N16—O3D | 3.037 (11) |
C35—N36 | 1.500 (4) | N32—Ow | 3.083 (15) |
C3—C37 | 1.524 (3) | O4Ci—Ow | 3.13 (2) |
N36—C37 | 1.499 (4) | O1Dii—Ow | 2.84 (2) |
N12—Zn—N16 | 92.7 (1) | Zn—N26—C27 | 113.3 (3) |
N12—Zn—N22 | 87.6 (2) | C25—N26—C27 | 110.5 (3) |
N12—Zn—N26 | 179.3 (2) | C3—C27—N26 | 116.2 (5) |
N12—Zn—N32 | 86.2 (2) | C2—C31—N32 | 114.3 (5) |
N12—Zn—N36 | 92.2 (2) | Zn—N32—C31 | 111.7 (3) |
N16—Zn—N22 | 91.6 (2) | Zn—N32—C33 | 119.5 (3) |
N16—Zn—N26 | 88.0 (2) | C31—N32—C33 | 109.8 (3) |
N16—Zn—N32 | 178.8 (2) | N32—C33—C34 | 114.5 (3) |
N16—Zn—N36 | 85.3 (2) | C33—C34—C34a | 108.5 (3) |
N22—Zn—N26 | 92.2 (2) | C33—C34—C35 | 114.5 (5) |
N22—Zn—N32 | 88.8 (2) | C34a—C34—C35 | 108.5 (2) |
N22—Zn—N36 | 176.9 (1) | C34—C35—N36 | 114.2 (3) |
N26—Zn—N32 | 93.1 (1) | Zn—N36—C35 | 118.6 (3) |
N26—Zn—N36 | 88.0 (2) | Zn—N36—C37 | 116.0 (3) |
N32—Zn—N36 | 94.3 (2) | C35—N36—C37 | 110.6 (3) |
C1—C2—C11 | 106.8 (3) | C3—C37—N36 | 114.1 (4) |
C1—C2—C21 | 106.7 (3) | N22—O1A—ClA | 145.1 (7) |
C1—C2—C31 | 106.7 (3) | C21—N22—O1A | 98.5 (4) |
C11—C2—C21 | 112.1 (3) | C23—N22—O1A | 83.4 (3) |
C11—C2—C31 | 112.0 (3) | Zn—N22—O1A | 129.3 (3) |
C21—C2—C31 | 112.0 (3) | N36—O1B—ClB | 148.0 (12) |
C4—C3—C17 | 106.5 (3) | C35—N36—O1B | 100.3 (5) |
C4—C3—C27 | 106.4 (3) | C37—N36—O1B | 77.2 (5) |
C4—C3—C37 | 106.4 (3) | Zn—N36—O1B | 126.7 (4) |
C17—C3—C27 | 112.3 (3) | N36—O1C—ClC | 146.9 (7) |
C17—C3—C37 | 112.3 (3) | C35—N36—O1C | 96.0 (4) |
C27—C3—C37 | 112.3 (3) | C37—N36—O1C | 78.4 (3) |
C2—C11—N12 | 112.8 (4) | Zn—N36—O1C | 130.1 (3) |
Zn—N12—C11 | 111.9 (3) | N22—O1D—ClD | 117.9 (6) |
Zn—N12—C13 | 121.0 (3) | C21—N22—O1D | 106.6 (3) |
C11—N12—C13 | 109.8 (3) | C23—N22—O1D | 79.9 (4) |
N12—C13—C14 | 114.4 (3) | Zn—N22—O1D | 125.0 (3) |
C13—C14—C14a | 108.9 (3) | N16—O3D—ClD | 137.8 (7) |
C13—C14—C15 | 113.1 (5) | C15—N16—O3D | 91.2 (5) |
C14a—C14—C15 | 108.9 (3) | C17—N16—O3D | 103.7 (4) |
C14—C15—N16 | 114.2 (3) | Zn—N16—O3D | 118.1 (3) |
Zn—N16—C15 | 117.3 (4) | C31—N32—Ow | 109.4 (5) |
Zn—N16—C17 | 113.4 (3) | C33—N32—Ow | 92.5 (4) |
C15—N16—C17 | 110.6 (3) | Zn—N32—Ow | 112.3 (4) |
C3—C17—N16 | 115.8 (5) | N32—Ow—O4Ci | 84.9 (5) |
C2—C21—N22 | 114.5 (4) | N32—Ow—O1Dii | 115.4 (7) |
Zn—N22—C21 | 110.6 (3) | O4Ci—Ow—O1Dii | 100.5 (6) |
Zn—N22—C23 | 121.2 (3) | Ow—O1Dii—ClDii | 106.2 (8) |
C21—N22—C23 | 109.8 (3) | Ow—O4Ci—ClCi | 104.8 (6) |
N22—C23—C24 | 114.5 (3) | N12—Zn—C2 | 52.6 (1) |
C23—C24—C24a | 108.7 (3) | N22—Zn—C2 | 53.2 (1) |
C23—C24—C25 | 113.5 (5) | N32—Zn—C2 | 53.2 (1) |
C24a—C24—C25 | 108.7 (2) | N16—Zn—C3 | 52.9 (1) |
C24—C25—N26 | 114.3 (3) | N26—Zn—C3 | 53.0 (1) |
Zn—N26—C25 | 119.9 (3) | N36—Zn—C3 | 52.2 (1) |
N12—C2—C3—N16 | −60.4 (2) | N12—C11—C2—C31 | 40.9 (6) |
N22—C2—C3—N26 | −61.2 (2) | N22—C21—C2—C1 | 157.0 (4) |
N32—C2—C3—N36 | −60.4 (2) | N22—C21—C2—C11 | 40.4 (6) |
C11—N12—Zn—N16 | 116.3 (3) | N22—C21—C2—C31 | −86.5 (5) |
C13—N12—Zn—N16 | −15.5 (5) | N32—C31—C2—C1 | 158.5 (4) |
C11—N12—Zn—N22 | 24.8 (3) | N32—C31—C2—C11 | −84.9 (5) |
C13—N12—Zn—N22 | −107.1 (4) | N32—C31—C2—C21 | 42.0 (6) |
C11—N12—Zn—N32 | −64.2 (3) | N16—C17—C3—C4 | 196.0 (3) |
C13—N12—Zn—N32 | 164.0 (4) | N16—C17—C3—C27 | 79.8 (5) |
C11—N12—Zn—N36 | −158.3 (3) | N16—C17—C3—C37 | −47.9 (5) |
C13—N12—Zn—N36 | 69.8 (4) | N26—C27—C3—C4 | 197.6 (4) |
C15—N16—Zn—N12 | 19.8 (5) | N26—C27—C3—C17 | −46.3 (6) |
C17—N16—Zn—N12 | 150.7 (3) | N26—C27—C3—C37 | 81.5 (5) |
C15—N16—Zn—N22 | 107.5 (4) | N36—C37—C3—C4 | 193.4 (4) |
C17—N16—Zn—N22 | −121.6 (3) | N36—C37—C3—C17 | 77.3 (5) |
C15—N16—Zn—N26 | 199.6 (4) | N36—C37—C3—C27 | −50.5 (5) |
C17—N16—Zn—N26 | −29.4 (3) | Zn—N12—C11—C2 | 35.4 (5) |
C15—N16—Zn—N36 | −72.2 (4) | C13—N12—C11—C2 | 172.6 (4) |
C17—N16—Zn—N36 | 58.7 (3) | C14—C13—N12—Zn | 40.5 (6) |
C21—N22—Zn—N12 | −61.8 (3) | C14—C13—N12—C11 | −92.2 (6) |
C23—N22—Zn—N12 | −192.3 (4) | C14a—C14—C13—N12 | 166.6 (7) |
C21—N22—Zn—N16 | −154.4 (3) | C15—C14—C13—N12 | −72.2 (6) |
C23—N22—Zn—N16 | 75.1 (4) | N16—C15—C14—C13 | 79.3 (7) |
C21—N22—Zn—N26 | 117.5 (3) | N16—C15—C14—C14a | −159.4 (8) |
C23—N22—Zn—N26 | −13.0 (4) | Zn—N16—C15—C14 | −50.6 (8) |
C21—N22—Zn—N32 | 24.5 (3) | C17—N16—C15—C14 | −182.9 (5) |
C23—N22—Zn—N32 | −106.1 (4) | C3—C17—N16—Zn | −26.4 (5) |
C25—N26—Zn—N16 | −76.8 (5) | C3—C17—N16—C15 | 107.8 (5) |
C27—N26—Zn—N16 | 56.6 (3) | Zn—N22—C21—C2 | 35.1 (4) |
C25—N26—Zn—N22 | 14.7 (4) | C23—N22—C21—C2 | 171.4 (3) |
C27—N26—Zn—N22 | 148.1 (3) | C24—C23—N22—Zn | 40.5 (6) |
C25—N26—Zn—N32 | 103.7 (4) | C24—C23—N22—C21 | −90.3 (6) |
C27—N26—Zn—N32 | −122.9 (3) | C24a—C24—C23—N22 | 165.6 (5) |
C25—N26—Zn—N36 | 197.8 (4) | C25—C24—C23—N22 | −73.3 (5) |
C27—N26—Zn—N36 | −28.7 (3) | N26—C25—C24—C23 | 76.0 (6) |
C31—N32—Zn—N12 | 27.8 (3) | N26—C25—C24—C24a | 197.1 (6) |
C33—N32—Zn—N12 | −102.2 (4) | Zn—N26—C25—C24 | −44.5 (7) |
C31—N32—Zn—N22 | −59.9 (3) | C27—N26—C25—C24 | −179.1 (5) |
C33—N32—Zn—N22 | −189.9 (4) | C3—C27—N26—Zn | −25.7 (5) |
C31—N32—Zn—N26 | −152.0 (3) | C3—C27—N26—C25 | 112.1 (5) |
C33—N32—Zn—N26 | 77.9 (4) | Zn—N32—C31—C2 | 31.9 (5) |
C31—N32—Zn—N36 | 119.8 (3) | C33—N32—C31—C2 | 166.8 (3) |
C33—N32—Zn—N36 | −10.3 (4) | C34—C33—N32—Zn | 38.7 (6) |
C35—N36—Zn—N12 | 98.1 (4) | C34—C33—N32—C31 | −92.2 (6) |
C37—N36—Zn—N12 | −126.5 (3) | C34a—C34—C33—N32 | 163.7 (5) |
C35—N36—Zn—N16 | 190.7 (4) | C35—C34—C33—N32 | −74.9 (5) |
C37—N36—Zn—N16 | −34.0 (3) | N36—C35—C34—C33 | 77.0 (6) |
C35—N36—Zn—N26 | −81.2 (4) | N36—C35—C34—C34a | −161.6 (6) |
C37—N36—Zn—N26 | 54.2 (4) | Zn—N36—C35—C34 | −41.9 (7) |
C35—N36—Zn—N32 | 11.8 (4) | C37—N36—C35—C34 | −179.4 (5) |
C37—N36—Zn—N32 | 147.2 (4) | C3—C37—N36—Zn | −21.1 (5) |
N12—C11—C2—C1 | −202.6 (4) | C3—C37—N36—C35 | 117.7 (5) |
N12—C11—C2—C21 | −86.0 (5) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2. |
[Ni(C22H48N6)](ClO4)2.xH2O | Dx = 1.42 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.5418 Å |
a = 10.177 (1) Å | Cell parameters from 25 reflections |
b = 17.648 (2) Å | θ = 31.9–39.5° |
c = 17.605 (2) Å | µ = 2.96 mm−1 |
β = 99.70 (1)° | T = 295 K |
V = 3117 (1) Å3 | Block, pink |
Z = 4 | 0.24 × 0.18 × 0.14 mm |
F(000) = 1404.1 |
Rigaku AFC6R 4-circle diffractometer | 4104 reflections with > 3σ(I) |
Radiation source: rotating anode | θmax = 60.5°, θmin = 3.0° |
Graphite monochromator | h = −11→11 |
ω/2θ scan | k = −20→0 |
Absorption correction: analytical (de meulenaer & Tompa, 1965) | l = −20→20 |
Tmin = 0.629, Tmax = 0.733 | 3 standard reflections every 150 reflections |
9441 measured reflections | intensity decay: 4.6% |
9441 independent reflections |
Refinement on F | 62 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.074 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.137 | Hydrogen site location: inferred from neighbouring sites |
S = 1.91 | H-atom parameters not refined |
4104 reflections | Calculated w = 1/[σ2(Fo) + (0.04Fo)2] |
269 parameters | (Δ/σ)max = 0.32 |
Experimental. The structure also contains 0.530 H2O per formula moiety because the crystal was a four component intergrowth. A water is associated with 2 components of monoclinic P 21/n symmetry. The other two components have a C centred triclinic symmetry C1. The structure has four intergrowth components, each formed as a modulation of C2/c, using 4 of the 8 equivalent positions. Component 1, C1, positions 1,3,5,7. Component 2, C1, positions 2,4,6,8. Component 3, P21/n, positions 1,3,6,8. Component 4, P21/n, positions 2,4,5,7. Unequal populations of components makes symmetry of average P1. Reflection data was not merged because of triclinic diffraction symmetry. Populations of the 4 components were 0.299 (4), 0.171 (4), 0.306 (4) 0.224 (4) respectively. Only atoms of comonents 1 and 3 are listed. Atoms for components 2 and 4 are obtained using the transformation - x+1,y,-z+1/2. Anions A and B belong to component 1. Anions C and D and atom Ow belong to component 3. In tables indicates a cation atom of component 3. Crystal was a 0.635 (13) : 0.365 twin. |
Geometry. All e.s.d.'s are estimated using the full covariance matrix of the least squares problem and are thus conditional on the assumption that the various restraints and constraints are appropriate. |
Refinement. Extensive constraints and restraints used since there are four component structures and the h+k odd data was limited in quality. Parent symmetry of C2/c was used to constrain thermal motion and TLX rigid body models were used to constrain exactly tetrahedral anions. Anion has approximate 3 symmetry and differences in so related bonds were restrained to approach zero. More detail is in associated paper |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ni | 0.5038 (5) | 0.1588 (1) | 0.2506 (3) | 0.047 (1) | 0.299 (4) |
C1 | 0.8115 (7) | 0.1517 (3) | 0.0825 (4) | 0.091 (2) | 0.299 (4) |
C2 | 0.7099 (6) | 0.1541 (2) | 0.1378 (4) | 0.063 (1) | 0.299 (4) |
C3 | 0.2996 (6) | 0.1635 (2) | 0.3697 (4) | 0.063 (1) | 0.299 (4) |
C4 | 0.2026 (7) | 0.1656 (3) | 0.4276 (4) | 0.091 (2) | 0.299 (4) |
C11 | 0.6535 (6) | 0.2340 (3) | 0.1366 (4) | 0.067 (1) | 0.299 (4) |
N12 | 0.5219 (6) | 0.2387 (2) | 0.1618 (4) | 0.059 (1) | 0.299 (4) |
C13 | 0.4795 (7) | 0.3186 (3) | 0.1690 (4) | 0.079 (2) | 0.299 (4) |
C14 | 0.5272 (7) | 0.3529 (2) | 0.2469 (4) | 0.082 (2) | 0.299 (4) |
C14a | 0.507 (2) | 0.4390 (3) | 0.2407 (7) | 0.141 (2) | 0.299 (4) |
C15 | 0.4547 (8) | 0.3236 (3) | 0.3085 (4) | 0.079 (2) | 0.299 (4) |
N16 | 0.4878 (6) | 0.2443 (2) | 0.3345 (3) | 0.059 (1) | 0.299 (4) |
C17 | 0.4058 (6) | 0.2233 (3) | 0.3944 (4) | 0.067 (1) | 0.299 (4) |
C21 | 0.7834 (6) | 0.1337 (3) | 0.2177 (4) | 0.064 (1) | 0.299 (4) |
N22 | 0.7165 (5) | 0.1594 (3) | 0.2816 (3) | 0.052 (1) | 0.299 (4) |
C23 | 0.7829 (6) | 0.1274 (3) | 0.3565 (4) | 0.073 (2) | 0.299 (4) |
C24 | 0.7304 (6) | 0.0513 (3) | 0.3754 (4) | 0.080 (2) | 0.299 (4) |
C24a | 0.8288 (7) | 0.0155 (6) | 0.4412 (6) | 0.130 (1) | 0.299 (4) |
C25 | 0.5963 (6) | 0.0579 (4) | 0.3998 (4) | 0.079 (1) | 0.299 (4) |
N26 | 0.4824 (6) | 0.0767 (3) | 0.3374 (4) | 0.061 (1) | 0.299 (4) |
C27 | 0.3586 (6) | 0.0842 (3) | 0.3725 (4) | 0.074 (2) | 0.299 (4) |
C31 | 0.6010 (6) | 0.0966 (3) | 0.1100 (4) | 0.074 (2) | 0.299 (4) |
N32 | 0.5213 (6) | 0.0712 (2) | 0.1686 (4) | 0.061 (1) | 0.299 (4) |
C33 | 0.3995 (6) | 0.0299 (3) | 0.1318 (4) | 0.079 (1) | 0.299 (4) |
C34 | 0.2796 (6) | 0.0797 (3) | 0.1087 (4) | 0.080 (2) | 0.299 (4) |
C34a | 0.1756 (7) | 0.0355 (5) | 0.0526 (6) | 0.130 (1) | 0.299 (4) |
C35 | 0.2153 (6) | 0.1057 (4) | 0.1750 (4) | 0.073 (2) | 0.299 (4) |
N36 | 0.2907 (5) | 0.1647 (3) | 0.2254 (4) | 0.052 (1) | 0.299 (4) |
C37 | 0.2187 (6) | 0.1813 (3) | 0.2910 (4) | 0.064 (1) | 0.299 (4) |
ClA | 0.9027 (9) | 0.3535 (3) | 0.3664 (3) | 0.144 (4) | 0.299 (4) |
O1A | 0.891 (2) | 0.2826 (7) | 0.3321 (13) | 0.273 (7) | 0.299 (4) |
O2A | 0.818 (2) | 0.3581 (14) | 0.4202 (11) | 0.417 (16) | 0.299 (4) |
O3A | 1.0331 (12) | 0.3647 (12) | 0.4026 (12) | 0.240 (7) | 0.299 (4) |
O4A | 0.869 (2) | 0.4088 (10) | 0.3105 (10) | 0.238 (6) | 0.299 (4) |
ClB | 0.0678 (6) | 0.3433 (3) | 0.1148 (6) | 0.251 (15) | 0.299 (4) |
O1B | 0.1135 (13) | 0.3019 (8) | 0.1809 (8) | 0.176 (10) | 0.299 (4) |
O2B | 0.068 (2) | 0.2978 (8) | 0.0506 (8) | 0.53 (2) | 0.299 (4) |
O3B | −0.0608 (8) | 0.3683 (8) | 0.1166 (12) | 0.72 (5) | 0.299 (4) |
O4B | 0.1505 (10) | 0.4051 (5) | 0.1111 (10) | 0.190 (14) | 0.299 (4) |
Ni" | 0.4986 (3) | 0.1585 (1) | 0.2589 (2) | 0.047 (1) | 0.306 (4) |
C1" | 0.8069 (7) | 0.1511 (5) | 0.0913 (4) | 0.091 (2) | 0.306 (4) |
C2" | 0.7052 (5) | 0.1536 (3) | 0.1464 (3) | 0.063 (1) | 0.306 (4) |
C3" | 0.2940 (5) | 0.1636 (3) | 0.3777 (3) | 0.063 (1) | 0.306 (4) |
C4" | 0.1968 (7) | 0.1658 (5) | 0.4355 (4) | 0.091 (2) | 0.306 (4) |
C11" | 0.6480 (6) | 0.2334 (3) | 0.1445 (4) | 0.067 (1) | 0.306 (4) |
N12" | 0.5162 (6) | 0.2379 (3) | 0.1695 (3) | 0.059 (1) | 0.306 (4) |
C13" | 0.4730 (7) | 0.3178 (3) | 0.1761 (4) | 0.079 (2) | 0.306 (4) |
C14" | 0.5202 (8) | 0.3527 (2) | 0.2537 (5) | 0.082 (2) | 0.306 (4) |
C14a" | 0.499 (3) | 0.4387 (3) | 0.2468 (8) | 0.141 (2) | 0.306 (4) |
C15" | 0.4477 (8) | 0.3237 (3) | 0.3155 (5) | 0.079 (2) | 0.306 (4) |
N16" | 0.4815 (6) | 0.2446 (2) | 0.3421 (3) | 0.059 (1) | 0.306 (4) |
C17" | 0.3996 (6) | 0.2238 (4) | 0.4021 (3) | 0.067 (1) | 0.306 (4) |
C21" | 0.7787 (5) | 0.1339 (3) | 0.2264 (3) | 0.064 (1) | 0.306 (4) |
N22" | 0.7113 (4) | 0.1599 (3) | 0.2901 (3) | 0.052 (1) | 0.306 (4) |
C23" | 0.7778 (6) | 0.1286 (4) | 0.3653 (3) | 0.073 (2) | 0.306 (4) |
C24" | 0.7259 (6) | 0.0525 (4) | 0.3847 (4) | 0.080 (2) | 0.306 (4) |
C24a" | 0.8245 (8) | 0.0174 (7) | 0.4509 (6) | 0.130 (1) | 0.306 (4) |
C25" | 0.5917 (6) | 0.0589 (4) | 0.4090 (4) | 0.079 (1) | 0.306 (4) |
N26" | 0.4777 (6) | 0.0770 (3) | 0.3463 (3) | 0.061 (1) | 0.306 (4) |
C27" | 0.3538 (6) | 0.0845 (4) | 0.3812 (4) | 0.074 (2) | 0.306 (4) |
C31" | 0.5969 (6) | 0.0957 (4) | 0.1190 (4) | 0.074 (2) | 0.306 (4) |
N32" | 0.5172 (6) | 0.0705 (3) | 0.1776 (3) | 0.061 (1) | 0.306 (4) |
C33" | 0.3959 (6) | 0.0287 (3) | 0.1410 (4) | 0.079 (1) | 0.306 (4) |
C34" | 0.2755 (6) | 0.0780 (4) | 0.1175 (4) | 0.080 (2) | 0.306 (4) |
C34a" | 0.1721 (8) | 0.0331 (7) | 0.0616 (6) | 0.130 (1) | 0.306 (4) |
C35" | 0.2108 (6) | 0.1042 (4) | 0.1835 (4) | 0.073 (2) | 0.306 (4) |
N36" | 0.2855 (4) | 0.1638 (3) | 0.2335 (3) | 0.052 (1) | 0.306 (4) |
C37" | 0.2131 (5) | 0.1807 (4) | 0.2989 (3) | 0.064 (1) | 0.306 (4) |
ClC | 0.0909 (8) | 0.3542 (3) | 0.1323 (3) | 0.144 (5) | 0.306 (4) |
O1C | 0.104 (2) | 0.2845 (6) | 0.1690 (11) | 0.268 (4) | 0.306 (4) |
O2C | 0.1819 (18) | 0.3596 (12) | 0.0821 (10) | 0.407 (18) | 0.306 (4) |
O3C | −0.0373 (11) | 0.3613 (11) | 0.0912 (11) | 0.250 (7) | 0.306 (4) |
O4C | 0.115 (2) | 0.4115 (9) | 0.1867 (9) | 0.243 (7) | 0.306 (4) |
ClD | 0.8649 (6) | 0.3201 (3) | 0.4266 (2) | 0.129 (6) | 0.306 (4) |
O1D | 0.8875 (11) | 0.2915 (6) | 0.3566 (4) | 0.137 (5) | 0.306 (4) |
O2D | 0.9043 (11) | 0.3953 (3) | 0.4332 (6) | 0.135 (5) | 0.306 (4) |
O3D | 0.7302 (7) | 0.3149 (7) | 0.4305 (7) | 0.208 (9) | 0.306 (4) |
O4D | 0.9375 (12) | 0.2786 (5) | 0.4862 (5) | 0.236 (15) | 0.306 (4) |
Ow | 0.6538 (15) | −0.0784 (7) | 0.2480 (8) | 0.145 (4) | 0.306 (4) |
H1C1 | 0.8500 | 0.0996 | 0.0824 | 0.091 | 0.299 |
H2C1 | 0.7661 | 0.1650 | 0.0293 | 0.091 | 0.299 |
H3C1 | 0.8845 | 0.1889 | 0.0999 | 0.091 | 0.299 |
H1C4 | 0.1312 | 0.1268 | 0.4130 | 0.091 | 0.299 |
H2C4 | 0.2521 | 0.1543 | 0.4804 | 0.091 | 0.299 |
H3C4 | 0.1613 | 0.2170 | 0.4272 | 0.091 | 0.299 |
H1C11 | 0.7178 | 0.2664 | 0.1716 | 0.067 | 0.299 |
H2C11 | 0.6438 | 0.2539 | 0.0828 | 0.067 | 0.299 |
H1C13 | 0.3798 | 0.3204 | 0.1587 | 0.079 | 0.299 |
H2C13 | 0.5153 | 0.3496 | 0.1295 | 0.079 | 0.299 |
H1C14 | 0.6245 | 0.3422 | 0.2623 | 0.082 | 0.299 |
H1C14a | 0.5545 | 0.4595 | 0.1999 | 0.141 | 0.299 |
H2C14a | 0.4095 | 0.4504 | 0.2269 | 0.141 | 0.299 |
H3C14a | 0.5432 | 0.4631 | 0.2912 | 0.141 | 0.299 |
H1C15 | 0.3624 | 0.3146 | 0.2800 | 0.079 | 0.299 |
H2C15 | 0.4498 | 0.3467 | 0.3598 | 0.079 | 0.299 |
H1C17 | 0.3605 | 0.2701 | 0.4089 | 0.067 | 0.299 |
H2C17 | 0.4674 | 0.2037 | 0.4405 | 0.067 | 0.299 |
H1C21 | 0.7925 | 0.0773 | 0.2208 | 0.064 | 0.299 |
H2C21 | 0.8740 | 0.1573 | 0.2245 | 0.064 | 0.299 |
H1C23 | 0.7701 | 0.1636 | 0.3983 | 0.073 | 0.299 |
H2C23 | 0.8802 | 0.1221 | 0.3548 | 0.073 | 0.299 |
H1C24 | 0.7224 | 0.0180 | 0.3289 | 0.080 | 0.299 |
H1C24a | 0.9184 | 0.0109 | 0.4254 | 0.130 | 0.299 |
H2C24a | 0.8360 | 0.0482 | 0.4881 | 0.130 | 0.299 |
H3C24a | 0.7962 | −0.0359 | 0.4530 | 0.130 | 0.299 |
H1C25 | 0.6015 | 0.1070 | 0.4285 | 0.079 | 0.299 |
H2C25 | 0.5509 | 0.0192 | 0.4277 | 0.079 | 0.299 |
H1C27 | 0.3806 | 0.0685 | 0.4277 | 0.074 | 0.299 |
H2C27 | 0.2896 | 0.0493 | 0.3444 | 0.074 | 0.299 |
H1C31 | 0.5385 | 0.1199 | 0.0663 | 0.074 | 0.299 |
H2C31 | 0.6440 | 0.0510 | 0.0912 | 0.074 | 0.299 |
H1C33 | 0.3773 | −0.0089 | 0.1690 | 0.079 | 0.299 |
H2C33 | 0.4197 | 0.0040 | 0.0845 | 0.079 | 0.299 |
H1C34 | 0.3071 | 0.1253 | 0.0815 | 0.080 | 0.299 |
H1C34a | 0.2164 | 0.0177 | 0.0079 | 0.130 | 0.299 |
H2C34a | 0.1445 | −0.0092 | 0.0796 | 0.130 | 0.299 |
H3C34a | 0.0980 | 0.0692 | 0.0335 | 0.130 | 0.299 |
H1C35 | 0.2316 | 0.0616 | 0.2111 | 0.073 | 0.299 |
H2C35 | 0.1230 | 0.1255 | 0.1744 | 0.073 | 0.299 |
H1C37 | 0.1353 | 0.1503 | 0.2841 | 0.064 | 0.299 |
H2C37 | 0.1951 | 0.2364 | 0.2895 | 0.064 | 0.299 |
H1N12 | 0.4584 | 0.2192 | 0.1164 | 0.059 | 0.299 |
H1N22 | 0.7390 | 0.2146 | 0.2863 | 0.052 | 0.299 |
H1N32 | 0.5777 | 0.0315 | 0.1989 | 0.061 | 0.299 |
H1N16 | 0.5804 | 0.2484 | 0.3642 | 0.059 | 0.299 |
H1N26 | 0.4674 | 0.0283 | 0.3076 | 0.061 | 0.299 |
H1N36 | 0.2746 | 0.2115 | 0.1932 | 0.052 | 0.299 |
H1C1" | 0.8459 | 0.0990 | 0.0916 | 0.091 | 0.306 |
H2C1" | 0.7616 | 0.1639 | 0.0379 | 0.091 | 0.306 |
H3C1" | 0.8796 | 0.1886 | 0.1084 | 0.091 | 0.306 |
H1C4" | 0.1257 | 0.1268 | 0.4211 | 0.091 | 0.306 |
H2C4" | 0.2462 | 0.1550 | 0.4884 | 0.091 | 0.306 |
H3C4" | 0.1550 | 0.2172 | 0.4347 | 0.091 | 0.306 |
H1C11" | 0.7119 | 0.2662 | 0.1793 | 0.067 | 0.306 |
H2C11" | 0.6383 | 0.2529 | 0.0905 | 0.067 | 0.306 |
H1C13" | 0.3733 | 0.3193 | 0.1656 | 0.079 | 0.306 |
H2C13" | 0.5086 | 0.3486 | 0.1364 | 0.079 | 0.306 |
H1C14" | 0.6176 | 0.3423 | 0.2693 | 0.082 | 0.306 |
H1C14a" | 0.5466 | 0.4590 | 0.2059 | 0.141 | 0.306 |
H2C14a" | 0.4015 | 0.4498 | 0.2328 | 0.141 | 0.306 |
H3C14a" | 0.5350 | 0.4633 | 0.2972 | 0.141 | 0.306 |
H1C15" | 0.3556 | 0.3142 | 0.2869 | 0.079 | 0.306 |
H2C15" | 0.4424 | 0.3471 | 0.3666 | 0.079 | 0.306 |
H1C17" | 0.3537 | 0.2706 | 0.4161 | 0.067 | 0.306 |
H2C17" | 0.4612 | 0.2046 | 0.4484 | 0.067 | 0.306 |
H1C21" | 0.7882 | 0.0776 | 0.2300 | 0.064 | 0.306 |
H2C21" | 0.8690 | 0.1578 | 0.2332 | 0.064 | 0.306 |
H1C23" | 0.7646 | 0.1651 | 0.4068 | 0.073 | 0.306 |
H2C23" | 0.8751 | 0.1235 | 0.3638 | 0.073 | 0.306 |
H1C24" | 0.7184 | 0.0188 | 0.3385 | 0.080 | 0.306 |
H1C24a" | 0.9142 | 0.0129 | 0.4352 | 0.130 | 0.306 |
H2C24a" | 0.8312 | 0.0505 | 0.4975 | 0.130 | 0.306 |
H3C24a" | 0.7924 | −0.0340 | 0.4630 | 0.130 | 0.306 |
H1C25" | 0.5963 | 0.1082 | 0.4373 | 0.079 | 0.306 |
H2C25" | 0.5465 | 0.0203 | 0.4371 | 0.079 | 0.306 |
H1C27" | 0.3758 | 0.0692 | 0.4366 | 0.074 | 0.306 |
H2C27" | 0.2852 | 0.0492 | 0.3533 | 0.074 | 0.306 |
H1C31" | 0.5343 | 0.1185 | 0.0751 | 0.074 | 0.306 |
H2C31" | 0.6404 | 0.0500 | 0.1006 | 0.074 | 0.306 |
H1C33" | 0.3739 | −0.0099 | 0.1785 | 0.079 | 0.306 |
H2C33" | 0.4164 | 0.0025 | 0.0940 | 0.079 | 0.306 |
H1C34" | 0.3026 | 0.1235 | 0.0900 | 0.080 | 0.306 |
H1C34a" | 0.2133 | 0.0151 | 0.0171 | 0.130 | 0.306 |
H2C34a" | 0.1413 | −0.0115 | 0.0890 | 0.130 | 0.306 |
H3C34a" | 0.0942 | 0.0665 | 0.0422 | 0.130 | 0.306 |
H1C35" | 0.2274 | 0.0605 | 0.2199 | 0.073 | 0.306 |
H2C35" | 0.1183 | 0.1238 | 0.1826 | 0.073 | 0.306 |
H1C37" | 0.1300 | 0.1494 | 0.2922 | 0.064 | 0.306 |
H2C37" | 0.1890 | 0.2356 | 0.2969 | 0.064 | 0.306 |
H1N12" | 0.4531 | 0.2180 | 0.1242 | 0.059 | 0.306 |
H1N22" | 0.7332 | 0.2152 | 0.2944 | 0.052 | 0.306 |
H1N32" | 0.5739 | 0.0312 | 0.2083 | 0.061 | 0.306 |
H1N16" | 0.5740 | 0.2491 | 0.3718 | 0.059 | 0.306 |
H1N26" | 0.4633 | 0.0284 | 0.3169 | 0.061 | 0.306 |
H1N36" | 0.2691 | 0.2103 | 0.2009 | 0.052 | 0.306 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni | 0.044 | 0.038 | 0.058 (1) | 0.002 (1) | 0.005 | 0.001 (1) |
C1 | 0.076 (2) | 0.122 (4) | 0.082 (3) | −0.006 (3) | 0.037 (2) | −0.015 (4) |
C2 | 0.056 (2) | 0.073 (2) | 0.065 (2) | −0.001 (2) | 0.020 (1) | −0.004 (2) |
C3 | 0.056 (2) | 0.073 (2) | 0.065 (2) | 0.001 (2) | 0.020 (1) | 0.004 (2) |
C4 | 0.076 (2) | 0.122 (4) | 0.082 (3) | 0.006 (3) | 0.037 (2) | 0.015 (4) |
C11 | 0.064 (3) | 0.082 (3) | 0.057 (3) | −0.003 (2) | 0.015 (2) | 0.017 (2) |
N12 | 0.056 (1) | 0.058 (1) | 0.065 (1) | 0.002 (1) | 0.011 (1) | 0.011 (1) |
C13 | 0.084 (4) | 0.053 (2) | 0.103 (3) | −0.001 (3) | 0.026 (3) | 0.018 (2) |
C14 | 0.071 (5) | 0.044 (2) | 0.138 (4) | 0.000 | 0.040 (4) | 0.000 |
C14a | 0.154 (5) | 0.046 (3) | 0.245 (6) | 0.000 | 0.098 (6) | 0.000 |
C15 | 0.084 (4) | 0.053 (2) | 0.103 (3) | 0.001 (3) | 0.026 (3) | −0.018 (2) |
N16 | 0.056 (1) | 0.058 (1) | 0.065 (1) | −0.002 (1) | 0.011 (1) | −0.011 (1) |
C17 | 0.064 (3) | 0.082 (3) | 0.057 (3) | 0.003 (2) | 0.015 (2) | −0.017 (2) |
C21 | 0.050 (2) | 0.070 (3) | 0.076 (3) | −0.002 (2) | 0.020 (2) | 0.001 (2) |
N22 | 0.046 (1) | 0.053 (1) | 0.054 (2) | 0.003 (1) | 0.002 (1) | 0.003 (1) |
C23 | 0.057 (2) | 0.095 (3) | 0.062 (3) | 0.000 (2) | −0.004 (2) | 0.020 (2) |
C24 | 0.065 (2) | 0.090 (4) | 0.083 (2) | 0.022 (2) | 0.008 (2) | 0.033 (2) |
C24a | 0.086 (3) | 0.174 (4) | 0.126 (3) | 0.037 (3) | 0.006 (2) | 0.087 (3) |
C25 | 0.073 (2) | 0.062 (3) | 0.104 (4) | 0.019 (2) | 0.019 (2) | 0.031 (2) |
N26 | 0.055 (1) | 0.049 (1) | 0.081 (2) | 0.005 (1) | 0.013 (1) | 0.012 (1) |
C27 | 0.071 (3) | 0.081 (3) | 0.073 (2) | 0.009 (2) | 0.026 (2) | 0.023 (2) |
C31 | 0.071 (3) | 0.081 (3) | 0.073 (2) | −0.009 (2) | 0.026 (2) | −0.023 (2) |
N32 | 0.055 (1) | 0.049 (1) | 0.081 (2) | −0.005 (1) | 0.013 (1) | −0.012 (1) |
C33 | 0.073 (2) | 0.062 (3) | 0.104 (4) | −0.019 (2) | 0.019 (2) | −0.031 (2) |
C34 | 0.065 (2) | 0.090 (4) | 0.083 (2) | −0.022 (2) | 0.008 (2) | −0.033 (2) |
C34a | 0.086 (3) | 0.174 (4) | 0.126 (3) | −0.037 (3) | 0.006 (2) | −0.087 (3) |
C35 | 0.057 (2) | 0.095 (3) | 0.062 (3) | 0.000 (2) | −0.004 (2) | −0.020 (2) |
N36 | 0.046 (1) | 0.053 (1) | 0.054 (2) | −0.003 (1) | 0.002 (1) | −0.003 (1) |
C37 | 0.050 (2) | 0.070 (3) | 0.076 (3) | 0.002 (2) | 0.020 (2) | −0.001 (2) |
ClA | 0.222 (4) | 0.074 (4) | 0.104 (7) | −0.020 (2) | −0.067 (2) | −0.004 (4) |
O1A | 0.337 (11) | 0.077 (8) | 0.331 (12) | −0.024 (3) | −0.160 (8) | −0.059 (6) |
O2A | 0.436 (14) | 0.57 (3) | 0.264 (15) | 0.129 (15) | 0.115 (14) | 0.069 (13) |
O3A | 0.285 (6) | 0.124 (7) | 0.238 (11) | −0.061 (5) | −0.169 (6) | 0.021 (7) |
O4A | 0.238 (9) | 0.127 (5) | 0.293 (12) | −0.042 (4) | −0.112 (6) | 0.111 (7) |
ClB | 0.091 (8) | 0.169 (14) | 0.46 (2) | −0.035 (5) | −0.037 (10) | 0.193 (17) |
O1B | 0.101 (9) | 0.127 (14) | 0.308 (17) | 0.012 (6) | 0.058 (9) | 0.086 (14) |
O2B | 0.74 (4) | 0.42 (3) | 0.33 (3) | −0.41 (3) | −0.23 (2) | 0.08 (2) |
O3B | 0.087 (7) | 0.52 (4) | 1.56 (8) | 0.084 (9) | 0.139 (13) | 0.76 (5) |
O4B | 0.087 (9) | 0.074 (12) | 0.41 (3) | 0.017 (5) | 0.031 (9) | 0.095 (16) |
Ni" | 0.044 | 0.038 | 0.058 (1) | 0.002 (1) | 0.005 | 0.001 (1) |
C1" | 0.076 (2) | 0.122 (4) | 0.082 (3) | −0.006 (3) | 0.037 (2) | −0.015 (4) |
C2" | 0.056 (2) | 0.073 (2) | 0.065 (2) | −0.001 (2) | 0.020 (1) | −0.004 (2) |
C3" | 0.056 (2) | 0.073 (2) | 0.065 (2) | 0.001 (2) | 0.020 (1) | 0.004 (2) |
C4" | 0.076 (2) | 0.122 (4) | 0.082 (3) | 0.006 (3) | 0.037 (2) | 0.015 (4) |
C11" | 0.064 (3) | 0.082 (3) | 0.057 (3) | −0.003 (2) | 0.015 (2) | 0.017 (2) |
N12" | 0.056 (1) | 0.058 (1) | 0.065 (1) | 0.002 (1) | 0.011 (1) | 0.011 (1) |
C13" | 0.084 (4) | 0.053 (2) | 0.103 (3) | −0.001 (3) | 0.026 (3) | 0.018 (2) |
C14" | 0.071 (5) | 0.044 (2) | 0.138 (4) | 0.000 | 0.040 (4) | 0.000 |
C14a" | 0.154 (5) | 0.046 (3) | 0.245 (6) | 0.000 | 0.098 (6) | 0.000 |
C15" | 0.084 (4) | 0.053 (2) | 0.103 (3) | 0.001 (3) | 0.026 (3) | −0.018 (2) |
N16" | 0.056 (1) | 0.058 (1) | 0.065 (1) | −0.002 (1) | 0.011 (1) | −0.011 (1) |
C17" | 0.064 (3) | 0.082 (3) | 0.057 (3) | 0.003 (2) | 0.015 (2) | −0.017 (2) |
C21" | 0.050 (2) | 0.070 (3) | 0.076 (3) | −0.002 (2) | 0.020 (2) | 0.001 (2) |
N22" | 0.046 (1) | 0.053 (1) | 0.054 (2) | 0.003 (1) | 0.002 (1) | 0.003 (1) |
C23" | 0.057 (2) | 0.095 (3) | 0.062 (3) | 0.000 (2) | −0.004 (2) | 0.020 (2) |
C24" | 0.065 (2) | 0.090 (4) | 0.083 (2) | 0.022 (2) | 0.008 (2) | 0.033 (2) |
C24a" | 0.086 (3) | 0.174 (4) | 0.126 (3) | 0.037 (3) | 0.006 (2) | 0.087 (3) |
C25" | 0.073 (2) | 0.062 (3) | 0.104 (4) | 0.019 (2) | 0.019 (2) | 0.031 (2) |
N26" | 0.055 (1) | 0.049 (1) | 0.081 (2) | 0.005 (1) | 0.013 (1) | 0.012 (1) |
C27" | 0.071 (3) | 0.081 (3) | 0.073 (2) | 0.009 (2) | 0.026 (2) | 0.023 (2) |
C31" | 0.071 (3) | 0.081 (3) | 0.073 (2) | −0.009 (2) | 0.026 (2) | −0.023 (2) |
N32" | 0.055 (1) | 0.049 (1) | 0.081 (2) | −0.005 (1) | 0.013 (1) | −0.012 (1) |
C33" | 0.073 (2) | 0.062 (3) | 0.104 (4) | −0.019 (2) | 0.019 (2) | −0.031 (2) |
C34" | 0.065 (2) | 0.090 (4) | 0.083 (2) | −0.022 (2) | 0.008 (2) | −0.033 (2) |
C34a" | 0.086 (3) | 0.174 (4) | 0.126 (3) | −0.037 (3) | 0.006 (2) | −0.087 (3) |
C35" | 0.057 (2) | 0.095 (3) | 0.062 (3) | 0.000 (2) | −0.004 (2) | −0.020 (2) |
N36" | 0.046 (1) | 0.053 (1) | 0.054 (2) | −0.003 (1) | 0.002 (1) | −0.003 (1) |
C37" | 0.050 (2) | 0.070 (3) | 0.076 (3) | 0.002 (2) | 0.020 (2) | −0.001 (2) |
ClC | 0.223 (5) | 0.073 (6) | 0.102 (7) | 0.020 (2) | −0.069 (2) | 0.006 (4) |
O1C | 0.337 (11) | 0.080 (4) | 0.314 (12) | 0.019 (4) | −0.152 (8) | 0.066 (5) |
O2C | 0.428 (14) | 0.55 (3) | 0.262 (16) | −0.126 (14) | 0.109 (13) | −0.061 (13) |
O3C | 0.298 (6) | 0.140 (9) | 0.236 (12) | 0.062 (6) | −0.178 (7) | −0.021 (8) |
O4C | 0.239 (10) | 0.128 (8) | 0.307 (12) | 0.045 (4) | −0.112 (6) | −0.117 (7) |
ClD | 0.179 (10) | 0.102 (5) | 0.088 (7) | −0.015 (3) | −0.033 (3) | −0.007 (6) |
O1D | 0.175 (10) | 0.115 (5) | 0.103 (9) | −0.020 (4) | −0.024 (4) | −0.023 (6) |
O2D | 0.168 (11) | 0.103 (4) | 0.115 (9) | −0.013 (4) | −0.033 (5) | −0.019 (5) |
O3D | 0.211 (11) | 0.183 (15) | 0.235 (17) | −0.072 (7) | 0.049 (8) | −0.112 (12) |
O4D | 0.40 (2) | 0.134 (9) | 0.118 (7) | 0.006 (12) | −0.106 (10) | 0.008 (9) |
Ow | 0.166 (10) | 0.091 (8) | 0.161 (10) | 0.032 (7) | −0.025 (9) | 0.003 (7) |
H1C1 | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H2C1 | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H3C1 | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H1C4 | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H2C4 | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H3C4 | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H1C11 | 0.064 | 0.082 | 0.057 | −0.003 | 0.015 | 0.017 |
H2C11 | 0.064 | 0.082 | 0.057 | −0.003 | 0.015 | 0.017 |
H1C13 | 0.084 | 0.053 | 0.103 | −0.001 | 0.026 | 0.018 |
H2C13 | 0.084 | 0.053 | 0.103 | −0.001 | 0.026 | 0.018 |
H1C14 | 0.071 | 0.044 | 0.138 | 0.000 | 0.040 | 0.000 |
H1C14a | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H2C14a | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H3C14a | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H1C15 | 0.084 | 0.053 | 0.103 | 0.001 | 0.026 | −0.018 |
H2C15 | 0.084 | 0.053 | 0.103 | 0.001 | 0.026 | −0.018 |
H1C17 | 0.064 | 0.082 | 0.057 | 0.003 | 0.015 | −0.017 |
H2C17 | 0.064 | 0.082 | 0.057 | 0.003 | 0.015 | −0.017 |
H1C21 | 0.050 | 0.070 | 0.076 | −0.002 | 0.020 | 0.001 |
H2C21 | 0.050 | 0.070 | 0.076 | −0.002 | 0.020 | 0.001 |
H1C23 | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | 0.020 |
H2C23 | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | 0.020 |
H1C24 | 0.065 | 0.090 | 0.083 | 0.022 | 0.008 | 0.033 |
H1C24a | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H2C24a | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H3C24a | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H1C25 | 0.073 | 0.062 | 0.104 | 0.019 | 0.019 | 0.031 |
H2C25 | 0.073 | 0.062 | 0.104 | 0.019 | 0.019 | 0.031 |
H1C27 | 0.071 | 0.081 | 0.073 | 0.009 | 0.026 | 0.023 |
H2C27 | 0.071 | 0.081 | 0.073 | 0.009 | 0.026 | 0.023 |
H1C31 | 0.071 | 0.081 | 0.073 | −0.009 | 0.026 | −0.023 |
H2C31 | 0.071 | 0.081 | 0.073 | −0.009 | 0.026 | −0.023 |
H1C33 | 0.073 | 0.062 | 0.104 | −0.019 | 0.019 | −0.031 |
H2C33 | 0.073 | 0.062 | 0.104 | −0.019 | 0.019 | −0.031 |
H1C34 | 0.065 | 0.090 | 0.083 | −0.022 | 0.008 | −0.033 |
H1C34a | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H2C34a | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H3C34a | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H1C35 | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | −0.020 |
H2C35 | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | −0.020 |
H1C37 | 0.050 | 0.070 | 0.076 | 0.002 | 0.020 | −0.001 |
H2C37 | 0.050 | 0.070 | 0.076 | 0.002 | 0.020 | −0.001 |
H1N12 | 0.056 | 0.058 | 0.065 | 0.002 | 0.011 | 0.011 |
H1N22 | 0.046 | 0.053 | 0.054 | 0.003 | 0.002 | 0.003 |
H1N32 | 0.055 | 0.049 | 0.081 | −0.005 | 0.013 | −0.012 |
H1N16 | 0.056 | 0.058 | 0.065 | −0.002 | 0.011 | −0.011 |
H1N26 | 0.055 | 0.049 | 0.081 | 0.005 | 0.013 | 0.012 |
H1N36 | 0.046 | 0.053 | 0.054 | −0.003 | 0.002 | −0.003 |
H1C1" | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H2C1" | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H3C1" | 0.076 | 0.122 | 0.082 | −0.006 | 0.037 | −0.015 |
H1C4" | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H2C4" | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H3C4" | 0.076 | 0.122 | 0.082 | 0.006 | 0.037 | 0.015 |
H1C11" | 0.064 | 0.082 | 0.057 | −0.003 | 0.015 | 0.017 |
H2C11" | 0.064 | 0.082 | 0.057 | −0.003 | 0.015 | 0.017 |
H1C13" | 0.084 | 0.053 | 0.103 | −0.001 | 0.026 | 0.018 |
H2C13" | 0.084 | 0.053 | 0.103 | −0.001 | 0.026 | 0.018 |
H1C14" | 0.071 | 0.044 | 0.138 | 0.000 | 0.040 | 0.000 |
H1C14a" | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H2C14a" | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H3C14a" | 0.154 | 0.046 | 0.245 | 0.000 | 0.098 | 0.000 |
H1C15" | 0.084 | 0.053 | 0.103 | 0.001 | 0.026 | −0.018 |
H2C15" | 0.084 | 0.053 | 0.103 | 0.001 | 0.026 | −0.018 |
H1C17" | 0.064 | 0.082 | 0.057 | 0.003 | 0.015 | −0.017 |
H2C17" | 0.064 | 0.082 | 0.057 | 0.003 | 0.015 | −0.017 |
H1C21" | 0.050 | 0.070 | 0.076 | −0.002 | 0.020 | 0.001 |
H2C21" | 0.050 | 0.070 | 0.076 | −0.002 | 0.020 | 0.001 |
H1C23" | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | 0.020 |
H2C23" | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | 0.020 |
H1C24" | 0.065 | 0.090 | 0.083 | 0.022 | 0.008 | 0.033 |
H1C24a" | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H2C24a" | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H3C24a" | 0.086 | 0.174 | 0.126 | 0.037 | 0.006 | 0.087 |
H1C25" | 0.073 | 0.062 | 0.104 | 0.019 | 0.019 | 0.031 |
H2C25" | 0.073 | 0.062 | 0.104 | 0.019 | 0.019 | 0.031 |
H1C27" | 0.071 | 0.081 | 0.073 | 0.009 | 0.026 | 0.023 |
H2C27" | 0.071 | 0.081 | 0.073 | 0.009 | 0.026 | 0.023 |
H1C31" | 0.071 | 0.081 | 0.073 | −0.009 | 0.026 | −0.023 |
H2C31" | 0.071 | 0.081 | 0.073 | −0.009 | 0.026 | −0.023 |
H1C33" | 0.073 | 0.062 | 0.104 | −0.019 | 0.019 | −0.031 |
H2C33" | 0.073 | 0.062 | 0.104 | −0.019 | 0.019 | −0.031 |
H1C34" | 0.065 | 0.090 | 0.083 | −0.022 | 0.008 | −0.033 |
H1C34a" | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H2C34a" | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H3C34a" | 0.086 | 0.174 | 0.126 | −0.037 | 0.006 | −0.087 |
H1C35" | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | −0.020 |
H2C35" | 0.057 | 0.095 | 0.062 | 0.000 | −0.004 | −0.020 |
H1C37" | 0.050 | 0.070 | 0.076 | 0.002 | 0.020 | −0.001 |
H2C37" | 0.050 | 0.070 | 0.076 | 0.002 | 0.020 | −0.001 |
H1N12" | 0.056 | 0.058 | 0.065 | 0.002 | 0.011 | 0.011 |
H1N22" | 0.046 | 0.053 | 0.054 | 0.003 | 0.002 | 0.003 |
H1N32" | 0.055 | 0.049 | 0.081 | −0.005 | 0.013 | −0.012 |
H1N16" | 0.056 | 0.058 | 0.065 | −0.002 | 0.011 | −0.011 |
H1N26" | 0.055 | 0.049 | 0.081 | 0.005 | 0.013 | 0.012 |
H1N36" | 0.046 | 0.053 | 0.054 | −0.003 | 0.002 | −0.003 |
Ni—N12 | 2.136 (2) | C24—C25 | 1.503 (3) |
Ni—N16 | 2.137 (2) | C25—N26 | 1.494 (4) |
Ni—N22 | 2.142 (2) | C3—C27 | 1.520 (3) |
Ni—N26 | 2.143 (2) | N26—C27 | 1.499 (4) |
Ni—N32 | 2.143 (2) | C2—C31 | 1.521 (3) |
Ni—N36 | 2.141 (2) | C31—N32 | 1.484 (4) |
C1—C2 | 1.535 (5) | N32—C33 | 1.488 (4) |
C3—C4 | 1.535 (5) | C33—C34 | 1.503 (3) |
C2—C11 | 1.522 (3) | C34—C34a | 1.534 (4) |
C11—N12 | 1.483 (4) | C34—C35 | 1.503 (3) |
N12—C13 | 1.488 (4) | C35—N36 | 1.494 (4) |
C13—C14 | 1.503 (3) | C3—C37 | 1.520 (3) |
C14—C14a | 1.534 (4) | N36—C37 | 1.497 (4) |
C14—C15 | 1.503 (3) | ClA—O1A | 1.386 (3) |
C15—N16 | 1.493 (4) | N22—O1A | 2.853 (15) |
C3—C17 | 1.521 (3) | N36—O1B | 3.042 (13) |
N16—C17 | 1.498 (4) | N36"—O1C | 2.919 (14) |
C2—C21 | 1.520 (3) | N22"—O1D | 3.044 (11) |
C21—N22 | 1.482 (4) | N16"—O3D | 3.007 (10) |
N22—C23 | 1.488 (4) | N32"—Ow | 3.129 (13) |
C23—C24 | 1.503 (3) | O4Ci—Ow | 3.14 (3) |
C24—C24a | 1.534 (4) | O1Dii—Ow | 2.929 (17) |
N12—Ni—N16 | 93.7 (1) | Ni—N26—C27 | 115.3 (3) |
N12—Ni—N22 | 88.6 (2) | C25—N26—C27 | 108.6 (3) |
N12—Ni—N26 | 178.4 (2) | C3—C27—N26 | 115.0 (4) |
N12—Ni—N32 | 87.4 (2) | C2—C31—N32 | 115.6 (4) |
N12—Ni—N36 | 91.5 (2) | Ni—N32—C31 | 111.5 (3) |
N16—Ni—N22 | 90.7 (2) | Ni—N32—C33 | 119.2 (3) |
N16—Ni—N26 | 87.5 (2) | C31—N32—C33 | 111.0 (3) |
N16—Ni—N32 | 178.7 (2) | N32—C33—C34 | 114.2 (3) |
N16—Ni—N36 | 85.2 (2) | C33—C34—C34a | 108.5 (3) |
N22—Ni—N26 | 92.4 (1) | C33—C34—C35 | 114.1 (5) |
N22—Ni—N32 | 88.9 (2) | C34a—C34—C35 | 108.2 (3) |
N22—Ni—N36 | 175.9 (1) | C34—C35—N36 | 115.3 (3) |
N26—Ni—N32 | 91.3 (1) | Ni—N36—C35 | 119.3 (3) |
N26—Ni—N36 | 87.7 (2) | Ni—N36—C37 | 117.4 (3) |
N32—Ni—N36 | 95.3 (1) | C35—N36—C37 | 109.0 (3) |
C1—C2—C11 | 108.1 (3) | C3—C37—N36 | 113.7 (4) |
C1—C2—C21 | 107.5 (3) | N22—O1A—ClA | 145.7 (13) |
C1—C2—C31 | 108.0 (3) | C21—N22—O1A | 97.4 (5) |
C11—C2—C21 | 111.0 (3) | C23—N22—O1A | 81.2 (5) |
C11—C2—C31 | 111.1 (3) | Ni—N22—O1A | 129.3 (4) |
C21—C2—C31 | 110.9 (3) | N36—O1B—ClB | 137.4 (9) |
C4—C3—C17 | 107.4 (3) | C35—N36—O1B | 100.3 (4) |
C4—C3—C27 | 107.2 (3) | C37—N36—O1B | 72.4 (4) |
C4—C3—C37 | 106.9 (3) | Ni—N36—O1B | 128.9 (3) |
C17—C3—C27 | 111.8 (3) | N36"—O1C—ClC | 146.7 (12) |
C17—C3—C37 | 111.6 (3) | C35"—N36—O1C | 93.4 (5) |
C27—C3—C37 | 111.7 (3) | C37"—N36—O1C | 78.1 (5) |
C2—C11—N12 | 113.9 (4) | Ni"—N36"—O1C | 131.6 (4) |
Ni—N12—C11 | 112.1 (3) | N22"—O1D—ClD | 116.4 (5) |
Ni—N12—C13 | 120.1 (3) | C21"—N22"—O1D | 102.1 (3) |
C11—N12—C13 | 111.5 (3) | C23"—N22"—O1D | 78.0 (3) |
N12—C13—C14 | 113.9 (3) | Ni"—N22"—O1D | 127.7 (3) |
C13—C14—C14a | 108.3 (4) | N16"—O3D—ClD | 139.0 (5) |
C13—C14—C15 | 113.4 (4) | C15"—N16"—O3D | 84.6 (4) |
C14a—C14—C15 | 108.4 (4) | C17"—N16"—O3D | 104.8 (3) |
C14—C15—N16 | 115.5 (3) | Ni"—N16"—O3D | 119.3 (3) |
Ni—N16—C15 | 119.4 (3) | C31"—N32"—Ow | 105.6 (4) |
Ni—N16—C17 | 115.4 (3) | C33"—N32"—Ow | 92.1 (4) |
C15—N16—C17 | 108.9 (3) | Ni"—N32"—Ow | 115.3 (3) |
C3—C17—N16 | 115.0 (4) | N32"—Ow—O4Ci | 80.6 (4) |
C2—C21—N22 | 114.4 (4) | N32"—Ow—O1Dii | 113.7 (4) |
Ni—N22—C21 | 112.3 (3) | O4Ci—Ow—O1Dii | 98.3 (6) |
Ni—N22—C23 | 120.8 (3) | Ow—O1Dii—ClDii | 104.3 (6) |
C21—N22—C23 | 111.0 (3) | Ow—O4Ci—ClCi | 103.5 (9) |
N22—C23—C24 | 114.2 (3) | N12—Ni—C2 | 53.3 (1) |
C23—C24—C24a | 108.9 (3) | N22—Ni—C2 | 53.4 (1) |
C23—C24—C25 | 111.6 (5) | N32—Ni—C2 | 53.9 (1) |
C24a—C24—C25 | 108.9 (3) | N16—Ni—C3 | 52.7 (1) |
C24—C25—N26 | 115.9 (3) | N26—Ni—C3 | 52.7 (1) |
Ni—N26—C25 | 121.0 (3) | N36—Ni—C3 | 52.1 (1) |
N12—C2—C3—N16 | −62.1 (2) | N12—C11—C2—C31 | 39.4 (5) |
N22—C2—C3—N26 | −62.7 (2) | N22—C21—C2—C1 | 159.0 (4) |
N32—C2—C3—N36 | −62.4 (2) | N22—C21—C2—C11 | 41.0 (5) |
C11—N12—Ni—N16 | 115.6 (3) | N22—C21—C2—C31 | −83.1 (4) |
C13—N12—Ni—N16 | −18.4 (4) | N32—C31—C2—C1 | 159.5 (4) |
C11—N12—Ni—N22 | 25.0 (3) | N32—C31—C2—C11 | −82.1 (4) |
C13—N12—Ni—N22 | −109.0 (4) | N32—C31—C2—C21 | 41.9 (5) |
C11—N12—Ni—N32 | −63.9 (3) | N16—C17—C3—C4 | 195.6 (3) |
C13—N12—Ni—N32 | 162.1 (4) | N16—C17—C3—C27 | 78.3 (4) |
C11—N12—Ni—N36 | −159.2 (3) | N16—C17—C3—C37 | −47.6 (5) |
C13—N12—Ni—N36 | 66.9 (4) | N26—C27—C3—C4 | 196.5 (4) |
C15—N16—Ni—N12 | 16.9 (4) | N26—C27—C3—C17 | −46.1 (5) |
C17—N16—Ni—N12 | 149.6 (3) | N26—C27—C3—C37 | 79.7 (4) |
C15—N16—Ni—N22 | 105.5 (4) | N36—C37—C3—C4 | 193.0 (3) |
C17—N16—Ni—N22 | −121.8 (3) | N36—C37—C3—C17 | 75.9 (4) |
C15—N16—Ni—N26 | 197.9 (4) | N36—C37—C3—C27 | −50.1 (5) |
C17—N16—Ni—N26 | −29.4 (3) | Ni—N12—C11—C2 | 34.8 (4) |
C15—N16—Ni—N36 | −74.2 (4) | C13—N12—C11—C2 | 172.8 (3) |
C17—N16—Ni—N36 | 58.5 (3) | C14—C13—N12—Ni | 45.8 (5) |
C21—N22—Ni—N12 | −60.8 (3) | C14—C13—N12—C11 | −88.5 (5) |
C23—N22—Ni—N12 | −194.8 (4) | C14a—C14—C13—N12 | 166.4 (8) |
C21—N22—Ni—N16 | −154.5 (3) | C15—C14—C13—N12 | −73.2 (5) |
C23—N22—Ni—N16 | 71.4 (4) | N16—C15—C14—C13 | 72.6 (7) |
C21—N22—Ni—N26 | 118.0 (3) | N16—C15—C14—C14a | −167.1 (9) |
C23—N22—Ni—N26 | −16.1 (4) | Ni—N16—C15—C14 | −43.5 (7) |
C21—N22—Ni—N32 | 26.7 (3) | C17—N16—C15—C14 | −178.9 (5) |
C23—N22—Ni—N32 | −107.4 (4) | C3—C17—N16—Ni | −26.0 (4) |
C25—N26—Ni—N16 | −77.3 (4) | C3—C17—N16—C15 | 111.4 (4) |
C27—N26—Ni—N16 | 56.7 (3) | Ni—N22—C21—C2 | 32.7 (4) |
C25—N26—Ni—N22 | 13.3 (4) | C23—N22—C21—C2 | 171.3 (3) |
C27—N26—Ni—N22 | 147.3 (3) | C24—C23—N22—Ni | 46.4 (5) |
C25—N26—Ni—N32 | 102.2 (4) | C24—C23—N22—C21 | −88.2 (5) |
C27—N26—Ni—N32 | −123.8 (3) | C24a—C24—C23—N22 | 165.1 (5) |
C25—N26—Ni—N36 | 197.4 (4) | C25—C24—C23—N22 | −74.6 (5) |
C27—N26—Ni—N36 | −28.6 (3) | N26—C25—C24—C23 | 71.8 (6) |
C31—N32—Ni—N12 | 28.6 (3) | N26—C25—C24—C24a | 192.1 (6) |
C33—N32—Ni—N12 | −102.9 (4) | Ni—N26—C25—C24 | −40.9 (6) |
C31—N32—Ni—N22 | −60.0 (3) | C27—N26—C25—C24 | −177.6 (5) |
C33—N32—Ni—N22 | −191.5 (4) | C3—C27—N26—Ni | −25.6 (5) |
C31—N32—Ni—N26 | −152.4 (3) | C3—C27—N26—C25 | 113.8 (4) |
C33—N32—Ni—N26 | 76.2 (4) | Ni—N32—C31—C2 | 31.2 (5) |
C31—N32—Ni—N36 | 119.8 (3) | C33—N32—C31—C2 | 166.7 (3) |
C33—N32—Ni—N36 | −11.6 (4) | C34—C33—N32—Ni | 41.5 (6) |
C35—N36—Ni—N12 | 97.4 (4) | C34—C33—N32—C31 | −90.2 (5) |
C37—N36—Ni—N12 | −127.3 (3) | C34a—C34—C33—N32 | 164.3 (6) |
C35—N36—Ni—N16 | 191.0 (4) | C35—C34—C33—N32 | −75.0 (5) |
C37—N36—Ni—N16 | −33.6 (3) | N36—C35—C34—C33 | 73.1 (6) |
C35—N36—Ni—N26 | −81.3 (4) | N36—C35—C34—C34a | −166.0 (6) |
C37—N36—Ni—N26 | 54.0 (3) | Ni—N36—C35—C34 | −38.0 (6) |
C35—N36—Ni—N32 | 9.8 (4) | C37—N36—C35—C34 | −176.7 (4) |
C37—N36—Ni—N32 | 145.2 (3) | C3—C37—N36—Ni | −21.2 (4) |
N12—C11—C2—C1 | −202.2 (4) | C3—C37—N36—C35 | 118.4 (4) |
N12—C11—C2—C21 | −84.6 (4) |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2. |