Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680605135X/ng2147sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680605135X/ng2147Isup2.hkl |
CCDC reference: 633929
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- Disorder in main residue
- R factor = 0.045
- wR factor = 0.145
- Data-to-parameter ratio = 22.0
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.34 Ratio
Author Response: 'Disordered structure: please see _publ_section_exptl_refinement' |
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.66 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C16 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C16' PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C20' PLAT432_ALERT_2_B Short Inter X...Y Contact C19 .. C19 .. 3.04 Ang.
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ............. 3.30 oblat PLAT213_ALERT_2_C Atom C21' has ADP max/min Ratio ............. 3.30 oblat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1' PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17' PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT301_ALERT_3_C Main Residue Disorder ......................... 23.00 Perc. PLAT411_ALERT_2_C Short Inter H...H Contact H4 .. H15' .. 2.11 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C11 .. C16' .. 3.15 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
1 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); 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, 1999); software used to prepare material for publication: SHELXL97.
[Cu2(C7H5O2)4(C7H9N)2] | F(000) = 852 |
Mr = 825.82 | Dx = 1.395 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 10.2298 (2) Å | Cell parameters from 7668 reflections |
b = 10.9739 (2) Å | θ = 2.2–27.1° |
c = 17.5785 (4) Å | µ = 1.14 mm−1 |
β = 94.737 (1)° | T = 293 K |
V = 1966.64 (7) Å3 | Rod, green blue |
Z = 2 | 0.44 × 0.34 × 0.22 mm |
Bruker SMART area-detector diffractometer | 4868 independent reflections |
Radiation source: fine-focus sealed tube | 3765 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 28.3°, θmin = 2.2° |
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 2004) | h = −12→13 |
Tmin = 0.635, Tmax = 0.788 | k = −14→14 |
16781 measured reflections | l = −23→23 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.145 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0848P)2 + 0.8035P] where P = (Fo2 + 2Fc2)/3 |
4868 reflections | (Δ/σ)max < 0.001 |
221 parameters | Δρmax = 0.53 e Å−3 |
54 restraints | Δρmin = −0.43 e Å−3 |
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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 8.8901 (0.0038) x + 4.7281 (0.0071) y + 2.9986 (0.0134) z = 7.9681 (0.0023) * 0.1746 (0.0008) Cu1 * -0.0428 (0.0010) O1 * -0.0443 (0.0010) O3 * -0.0427 (0.0010) O2_$1 * -0.0448 (0.0010) O4_$1 Rms deviation of fitted atoms = 0.0873 - 2.8692 (0.0290) x + 6.0614 (0.0355) y - 13.3451 (0.0519) z = 1.0359 (0.0301) * 0.0011 (0.0011) N1_a * 0.0004 (0.0004) C15_a * -0.0010 (0.0011) C16_a * -0.0017 (0.0018) C17_a * -0.0011 (0.0011) C18_a * 0.0003 (0.0004) C19_a * 0.0020 (0.0021) C20_a Rms deviation of fitted atoms = 0.0012 - 5.8421 (0.0469) x + 8.8498 (0.0332) y - 1.8571 (0.1475) z = 0.8288 (0.0627) Angle to previous plane (with approximate e.s.d.) = 43.45 (0.59) * 0.0024 (0.0012) N1'_b * 0.0007 (0.0004) C15'_b * -0.0024 (0.0012) C16'_b * -0.0039 (0.0020) C17'_b * -0.0022 (0.0012) C18'_b * 0.0009 (0.0005) C19'_b * 0.0045 (0.0023) C20'_b Rms deviation of fitted atoms = 0.0027 |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.61628 (3) | 0.54921 (3) | 0.022371 (16) | 0.04524 (13) | |
O1 | 0.6581 (2) | 0.39227 (18) | 0.07328 (12) | 0.0617 (5) | |
O2 | 0.46432 (19) | 0.31011 (18) | 0.03293 (12) | 0.0598 (5) | |
O3 | 0.5322 (2) | 0.6035 (2) | 0.11301 (11) | 0.0620 (5) | |
O4 | 0.3378 (2) | 0.5218 (2) | 0.07494 (12) | 0.0641 (5) | |
C1 | 0.5766 (3) | 0.3070 (2) | 0.06876 (14) | 0.0498 (6) | |
C2 | 0.6135 (2) | 0.19091 (15) | 0.10865 (12) | 0.0569 (6) | |
C3 | 0.7165 (2) | 0.18829 (18) | 0.16539 (15) | 0.0906 (12) | |
H3 | 0.7639 | 0.2589 | 0.1777 | 0.109* | |
C4 | 0.7486 (3) | 0.0802 (2) | 0.20369 (18) | 0.123 (2) | |
H4 | 0.8175 | 0.0784 | 0.2417 | 0.147* | |
C5 | 0.6778 (3) | −0.02531 (19) | 0.18524 (19) | 0.128 (2) | |
H5 | 0.6993 | −0.0976 | 0.2109 | 0.153* | |
C6 | 0.5748 (3) | −0.02270 (17) | 0.12850 (18) | 0.1052 (16) | |
H6 | 0.5274 | −0.0933 | 0.1162 | 0.126* | |
C7 | 0.5427 (2) | 0.08541 (19) | 0.09020 (14) | 0.0711 (9) | |
H7 | 0.4738 | 0.0872 | 0.0522 | 0.085* | |
C8 | 0.4134 (3) | 0.5821 (2) | 0.12057 (15) | 0.0536 (6) | |
C9 | 0.3563 (2) | 0.6346 (2) | 0.18848 (11) | 0.0635 (8) | |
C10 | 0.2279 (2) | 0.6071 (3) | 0.20261 (16) | 0.1014 (15) | |
H10 | 0.1788 | 0.5536 | 0.1707 | 0.122* | |
C11 | 0.1729 (3) | 0.6594 (4) | 0.2645 (2) | 0.152 (3) | |
H11 | 0.0870 | 0.6410 | 0.2740 | 0.183* | |
C12 | 0.2462 (3) | 0.7393 (4) | 0.31227 (18) | 0.151 (3) | |
H12 | 0.2094 | 0.7743 | 0.3537 | 0.182* | |
C13 | 0.3746 (3) | 0.7668 (3) | 0.29813 (15) | 0.1092 (16) | |
H13 | 0.4237 | 0.8203 | 0.3301 | 0.131* | |
C14 | 0.4297 (2) | 0.7145 (2) | 0.23624 (14) | 0.0759 (9) | |
H14 | 0.5156 | 0.7329 | 0.2268 | 0.091* | |
N1 | 0.8027 (3) | 0.6437 (3) | 0.0421 (3) | 0.0566 (8) | 0.676 (5) |
C15 | 0.8089 (4) | 0.7473 (5) | 0.0878 (4) | 0.125 (3) | 0.676 (5) |
H15 | 0.7369 | 0.7700 | 0.1136 | 0.150* | 0.676 (5) |
C16 | 0.9228 (5) | 0.8168 (4) | 0.0951 (4) | 0.153 (4) | 0.676 (5) |
H16 | 0.9270 | 0.8861 | 0.1257 | 0.184* | 0.676 (5) |
C17 | 1.0305 (4) | 0.7829 (4) | 0.0566 (3) | 0.101 (3) | 0.676 (5) |
C18 | 1.0242 (4) | 0.6794 (5) | 0.0108 (3) | 0.101 (2) | 0.676 (5) |
H18 | 1.0962 | 0.6567 | −0.0149 | 0.121* | 0.676 (5) |
C19 | 0.9103 (4) | 0.6098 (4) | 0.0036 (3) | 0.088 (2) | 0.676 (5) |
H19 | 0.9062 | 0.5406 | −0.0270 | 0.106* | 0.676 (5) |
C20 | 1.1626 (8) | 0.8555 (8) | 0.0608 (6) | 0.136 (4) | 0.676 (5) |
H20A | 1.2277 | 0.8076 | 0.0909 | 0.163* | 0.676 (5) |
H20B | 1.1906 | 0.8601 | 0.0095 | 0.163* | 0.676 (5) |
C21 | 1.1657 (17) | 0.9637 (12) | 0.0883 (14) | 0.264 (10) | 0.676 (5) |
H21A | 1.2533 | 0.9952 | 0.0890 | 0.396* | 0.676 (5) |
H21B | 1.1389 | 0.9619 | 0.1393 | 0.396* | 0.676 (5) |
H21C | 1.1072 | 1.0149 | 0.0571 | 0.396* | 0.676 (5) |
N1' | 0.8029 (8) | 0.6355 (7) | 0.0548 (7) | 0.0566 (8) | 0.324 (5) |
C15' | 0.8353 (10) | 0.6724 (11) | 0.1297 (6) | 0.125 (3) | 0.324 (5) |
H15' | 0.7846 | 0.6471 | 0.1683 | 0.150* | 0.324 (5) |
C16' | 0.9435 (11) | 0.7470 (11) | 0.1468 (6) | 0.153 (4) | 0.324 (5) |
H16' | 0.9652 | 0.7717 | 0.1969 | 0.184* | 0.324 (5) |
C17' | 1.0193 (8) | 0.7848 (8) | 0.0891 (7) | 0.101 (3) | 0.324 (5) |
C18' | 0.9869 (9) | 0.7479 (11) | 0.0143 (6) | 0.101 (2) | 0.324 (5) |
H18' | 1.0377 | 0.7732 | −0.0244 | 0.121* | 0.324 (5) |
C19' | 0.8787 (10) | 0.6732 (11) | −0.0029 (6) | 0.088 (2) | 0.324 (5) |
H19' | 0.8571 | 0.6486 | −0.0529 | 0.106* | 0.324 (5) |
C20' | 1.1353 (14) | 0.8672 (15) | 0.1125 (12) | 0.136 (4) | 0.324 (5) |
H20C | 1.1064 | 0.9338 | 0.1433 | 0.163* | 0.324 (5) |
H20D | 1.2010 | 0.8213 | 0.1433 | 0.163* | 0.324 (5) |
C21' | 1.193 (4) | 0.917 (3) | 0.046 (2) | 0.264 (10) | 0.324 (5) |
H21D | 1.2754 | 0.9551 | 0.0620 | 0.396* | 0.324 (5) |
H21E | 1.1349 | 0.9752 | 0.0211 | 0.396* | 0.324 (5) |
H21F | 1.2084 | 0.8516 | 0.0111 | 0.396* | 0.324 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.04344 (19) | 0.0467 (2) | 0.04587 (19) | −0.00618 (12) | 0.00525 (12) | −0.00030 (12) |
O1 | 0.0578 (11) | 0.0505 (11) | 0.0751 (13) | −0.0062 (9) | −0.0062 (10) | 0.0098 (9) |
O2 | 0.0564 (11) | 0.0541 (11) | 0.0674 (12) | −0.0069 (9) | −0.0044 (9) | 0.0115 (9) |
O3 | 0.0607 (12) | 0.0757 (13) | 0.0507 (10) | −0.0040 (11) | 0.0104 (9) | −0.0096 (10) |
O4 | 0.0644 (12) | 0.0716 (13) | 0.0588 (11) | −0.0092 (10) | 0.0191 (10) | −0.0134 (10) |
C1 | 0.0562 (15) | 0.0490 (13) | 0.0449 (13) | −0.0015 (12) | 0.0077 (11) | 0.0013 (10) |
C2 | 0.0634 (16) | 0.0497 (14) | 0.0568 (15) | −0.0052 (13) | −0.0005 (12) | 0.0064 (12) |
C3 | 0.101 (3) | 0.063 (2) | 0.100 (3) | −0.0120 (19) | −0.040 (2) | 0.0126 (19) |
C4 | 0.138 (4) | 0.080 (3) | 0.136 (4) | −0.015 (3) | −0.071 (4) | 0.033 (3) |
C5 | 0.152 (5) | 0.071 (3) | 0.148 (5) | −0.018 (3) | −0.057 (4) | 0.047 (3) |
C6 | 0.115 (4) | 0.064 (2) | 0.129 (4) | −0.024 (2) | −0.033 (3) | 0.029 (2) |
C7 | 0.076 (2) | 0.0565 (17) | 0.078 (2) | −0.0102 (16) | −0.0071 (17) | 0.0111 (15) |
C8 | 0.0666 (17) | 0.0484 (13) | 0.0477 (13) | 0.0027 (13) | 0.0160 (12) | 0.0036 (11) |
C9 | 0.083 (2) | 0.0519 (15) | 0.0588 (16) | 0.0004 (15) | 0.0260 (15) | −0.0037 (13) |
C10 | 0.105 (3) | 0.108 (3) | 0.099 (3) | −0.027 (3) | 0.056 (3) | −0.035 (3) |
C11 | 0.147 (5) | 0.171 (6) | 0.155 (5) | −0.041 (4) | 0.105 (4) | −0.074 (5) |
C12 | 0.160 (5) | 0.162 (5) | 0.145 (5) | −0.018 (5) | 0.090 (4) | −0.080 (4) |
C13 | 0.140 (4) | 0.100 (3) | 0.092 (3) | −0.001 (3) | 0.033 (3) | −0.046 (3) |
C14 | 0.094 (3) | 0.0663 (19) | 0.0691 (19) | 0.0035 (18) | 0.0193 (18) | −0.0138 (16) |
N1 | 0.0497 (12) | 0.0589 (14) | 0.060 (2) | −0.0106 (11) | −0.0023 (12) | 0.0074 (14) |
C15 | 0.085 (4) | 0.095 (5) | 0.197 (9) | −0.041 (4) | 0.026 (5) | −0.043 (5) |
C16 | 0.101 (5) | 0.100 (6) | 0.256 (13) | −0.045 (5) | 0.000 (7) | −0.045 (7) |
C17 | 0.069 (3) | 0.099 (3) | 0.130 (7) | −0.031 (3) | −0.018 (4) | 0.029 (4) |
C18 | 0.051 (3) | 0.134 (7) | 0.118 (4) | −0.019 (3) | 0.007 (3) | 0.024 (5) |
C19 | 0.052 (3) | 0.116 (6) | 0.097 (3) | −0.019 (3) | 0.006 (2) | 0.005 (4) |
C20 | 0.099 (5) | 0.122 (5) | 0.184 (10) | −0.055 (4) | 0.001 (6) | 0.031 (8) |
C21 | 0.191 (12) | 0.159 (14) | 0.44 (3) | −0.126 (12) | −0.014 (14) | −0.046 (13) |
N1' | 0.0497 (12) | 0.0589 (14) | 0.060 (2) | −0.0106 (11) | −0.0023 (12) | 0.0074 (14) |
C15' | 0.085 (4) | 0.095 (5) | 0.197 (9) | −0.041 (4) | 0.026 (5) | −0.043 (5) |
C16' | 0.101 (5) | 0.100 (6) | 0.256 (13) | −0.045 (5) | 0.000 (7) | −0.045 (7) |
C17' | 0.069 (3) | 0.099 (3) | 0.130 (7) | −0.031 (3) | −0.018 (4) | 0.029 (4) |
C18' | 0.051 (3) | 0.134 (7) | 0.118 (4) | −0.019 (3) | 0.007 (3) | 0.024 (5) |
C19' | 0.052 (3) | 0.116 (6) | 0.097 (3) | −0.019 (3) | 0.006 (2) | 0.005 (4) |
C20' | 0.099 (5) | 0.122 (5) | 0.184 (10) | −0.055 (4) | 0.001 (6) | 0.031 (8) |
C21' | 0.191 (12) | 0.159 (14) | 0.44 (3) | −0.126 (12) | −0.014 (14) | −0.046 (13) |
Cu1—O3 | 1.9644 (19) | C14—H14 | 0.9300 |
Cu1—O2i | 1.9686 (19) | N1—C15 | 1.3900 |
Cu1—O4i | 1.971 (2) | N1—C19 | 1.3900 |
Cu1—O1 | 1.972 (2) | C15—C16 | 1.3900 |
Cu1—N1' | 2.165 (7) | C15—H15 | 0.9300 |
Cu1—N1 | 2.173 (3) | C16—C17 | 1.3900 |
Cu1—Cu1i | 2.6714 (6) | C16—H16 | 0.9300 |
O1—C1 | 1.252 (3) | C17—C18 | 1.3900 |
O2—C1 | 1.264 (3) | C17—C20 | 1.565 (7) |
O2—Cu1i | 1.9686 (19) | C18—C19 | 1.3900 |
O3—C8 | 1.256 (3) | C18—H18 | 0.9300 |
O4—C8 | 1.255 (4) | C19—H19 | 0.9300 |
O4—Cu1i | 1.971 (2) | C20—C21 | 1.281 (14) |
C1—C2 | 1.488 (3) | C20—H20A | 0.9700 |
C2—C3 | 1.3900 | C20—H20B | 0.9700 |
C2—C7 | 1.3900 | C21—H21A | 0.9600 |
C3—C4 | 1.3900 | C21—H21B | 0.9600 |
C3—H3 | 0.9300 | C21—H21C | 0.9600 |
C4—C5 | 1.3900 | N1'—C15' | 1.3900 |
C4—H4 | 0.9300 | N1'—C19' | 1.3900 |
C5—C6 | 1.3900 | C15'—C16' | 1.3900 |
C5—H5 | 0.9300 | C15'—H15' | 0.9300 |
C6—C7 | 1.3900 | C16'—C17' | 1.3900 |
C6—H6 | 0.9300 | C16'—H16' | 0.9300 |
C7—H7 | 0.9300 | C17'—C18' | 1.3900 |
C8—C9 | 1.488 (3) | C17'—C20' | 1.521 (14) |
C9—C10 | 1.3900 | C18'—C19' | 1.3900 |
C9—C14 | 1.3900 | C18'—H18' | 0.9300 |
C10—C11 | 1.3900 | C19'—H19' | 0.9300 |
C10—H10 | 0.9300 | C20'—C21' | 1.46 (2) |
C11—C12 | 1.3900 | C20'—H20C | 0.9700 |
C11—H11 | 0.9300 | C20'—H20D | 0.9700 |
C12—C13 | 1.3900 | C21'—H21D | 0.9600 |
C12—H12 | 0.9300 | C21'—H21E | 0.9600 |
C13—C14 | 1.3900 | C21'—H21F | 0.9600 |
C13—H13 | 0.9300 | ||
O3—Cu1—O2i | 88.24 (9) | C13—C14—C9 | 120.0 |
O3—Cu1—O4i | 167.21 (9) | C13—C14—H14 | 120.0 |
O2i—Cu1—O4i | 90.09 (10) | C9—C14—H14 | 120.0 |
O3—Cu1—O1 | 89.42 (10) | C15—N1—C19 | 120.0 |
O2i—Cu1—O1 | 167.30 (8) | C15—N1—Cu1 | 118.7 (2) |
O4i—Cu1—O1 | 89.44 (10) | C19—N1—Cu1 | 121.0 (2) |
O3—Cu1—N1' | 95.1 (3) | N1—C15—C16 | 120.0 |
O2i—Cu1—N1' | 96.4 (3) | N1—C15—H15 | 120.0 |
O4i—Cu1—N1' | 97.7 (3) | C16—C15—H15 | 120.0 |
O1—Cu1—N1' | 96.2 (3) | C17—C16—C15 | 120.0 |
O3—Cu1—N1 | 99.37 (14) | C17—C16—H16 | 120.0 |
O2i—Cu1—N1 | 91.76 (13) | C15—C16—H16 | 120.0 |
O4i—Cu1—N1 | 93.35 (14) | C18—C17—C16 | 120.0 |
O1—Cu1—N1 | 100.94 (13) | C18—C17—C20 | 116.2 (5) |
N1'—Cu1—N1 | 6.4 (4) | C16—C17—C20 | 123.8 (5) |
O3—Cu1—Cu1i | 85.56 (6) | C19—C18—C17 | 120.0 |
O2i—Cu1—Cu1i | 81.09 (6) | C19—C18—H18 | 120.0 |
O4i—Cu1—Cu1i | 81.66 (7) | C17—C18—H18 | 120.0 |
O1—Cu1—Cu1i | 86.28 (6) | C18—C19—N1 | 120.0 |
N1'—Cu1—Cu1i | 177.4 (3) | C18—C19—H19 | 120.0 |
N1—Cu1—Cu1i | 171.23 (13) | N1—C19—H19 | 120.0 |
C1—O1—Cu1 | 120.39 (18) | C21—C20—C17 | 118.9 (10) |
C1—O2—Cu1i | 126.42 (18) | C21—C20—H20A | 107.6 |
C8—O3—Cu1 | 121.42 (19) | C17—C20—H20A | 107.6 |
C8—O4—Cu1i | 125.76 (19) | C21—C20—H20B | 107.6 |
O1—C1—O2 | 125.8 (3) | C17—C20—H20B | 107.6 |
O1—C1—C2 | 117.9 (2) | H20A—C20—H20B | 107.0 |
O2—C1—C2 | 116.3 (2) | C20—C21—H21A | 109.5 |
C3—C2—C7 | 120.0 | C20—C21—H21B | 109.5 |
C3—C2—C1 | 120.25 (16) | H21A—C21—H21B | 109.5 |
C7—C2—C1 | 119.73 (16) | C20—C21—H21C | 109.5 |
C2—C3—C4 | 120.0 | H21A—C21—H21C | 109.5 |
C2—C3—H3 | 120.0 | H21B—C21—H21C | 109.5 |
C4—C3—H3 | 120.0 | C15'—N1'—C19' | 120.0 |
C5—C4—C3 | 120.0 | C15'—N1'—Cu1 | 120.9 (6) |
C5—C4—H4 | 120.0 | C19'—N1'—Cu1 | 118.1 (6) |
C3—C4—H4 | 120.0 | C16'—C15'—N1' | 120.0 |
C6—C5—C4 | 120.0 | C16'—C15'—H15' | 120.0 |
C6—C5—H5 | 120.0 | N1'—C15'—H15' | 120.0 |
C4—C5—H5 | 120.0 | C15'—C16'—C17' | 120.0 |
C5—C6—C7 | 120.0 | C15'—C16'—H16' | 120.0 |
C5—C6—H6 | 120.0 | C17'—C16'—H16' | 120.0 |
C7—C6—H6 | 120.0 | C18'—C17'—C16' | 120.0 |
C6—C7—C2 | 120.0 | C18'—C17'—C20' | 123.3 (9) |
C6—C7—H7 | 120.0 | C16'—C17'—C20' | 116.7 (9) |
C2—C7—H7 | 120.0 | C19'—C18'—C17' | 120.0 |
O4—C8—O3 | 125.5 (3) | C19'—C18'—H18' | 120.0 |
O4—C8—C9 | 117.1 (3) | C17'—C18'—H18' | 120.0 |
O3—C8—C9 | 117.4 (3) | C18'—C19'—N1' | 120.0 |
C10—C9—C14 | 120.0 | C18'—C19'—H19' | 120.0 |
C10—C9—C8 | 119.89 (18) | N1'—C19'—H19' | 120.0 |
C14—C9—C8 | 120.08 (18) | C21'—C20'—C17' | 111.4 (15) |
C11—C10—C9 | 120.0 | C21'—C20'—H20C | 109.3 |
C11—C10—H10 | 120.0 | C17'—C20'—H20C | 109.3 |
C9—C10—H10 | 120.0 | C21'—C20'—H20D | 109.3 |
C12—C11—C10 | 120.0 | C17'—C20'—H20D | 109.3 |
C12—C11—H11 | 120.0 | H20C—C20'—H20D | 108.0 |
C10—C11—H11 | 120.0 | C20'—C21'—H21D | 109.5 |
C11—C12—C13 | 120.0 | C20'—C21'—H21E | 109.5 |
C11—C12—H12 | 120.0 | H21D—C21'—H21E | 109.5 |
C13—C12—H12 | 120.0 | C20'—C21'—H21F | 109.5 |
C14—C13—C12 | 120.0 | H21D—C21'—H21F | 109.5 |
C14—C13—H13 | 120.0 | H21E—C21'—H21F | 109.5 |
C12—C13—H13 | 120.0 |
Symmetry code: (i) −x+1, −y+1, −z. |