Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615015478/fn3203sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229615015478/fn3203Isup2.hkl |
CCDC reference: 1407804
Crystal data, data collection and structure refinement details are summarized in Table 1.
Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010).
[K(C18H36N2O6)]·[Fe(C64H64N8O4)Cl]·C6H14 | Z = 2 |
Mr = 1602.29 | F(000) = 1708 |
Triclinic, P1 | Dx = 1.219 Mg m−3 |
a = 13.0174 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.3273 (8) Å | Cell parameters from 5751 reflections |
c = 24.1557 (13) Å | θ = 3.1–28.5° |
α = 80.946 (4)° | µ = 0.31 mm−1 |
β = 79.029 (4)° | T = 120 K |
γ = 87.039 (3)° | Block, black |
V = 4366.6 (4) Å3 | 0.20 × 0.15 × 0.15 mm |
Agilent Xcalibur Gemini diffractometer with Eos detector | 18570 independent reflections |
Radiation source: Enhance (Mo) X-ray source | 11295 reflections with I > 2σ(I) |
Detector resolution: 16.2141 pixels mm-1 | Rint = 0.040 |
ω scans | θmax = 28.5°, θmin = 3.1° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011) | h = −17→16 |
Tmin = 0.968, Tmax = 1.000 | k = −18→18 |
35844 measured reflections | l = −31→32 |
Refinement on F2 | 108 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.069 | H-atom parameters constrained |
wR(F2) = 0.168 | w = 1/[σ2(Fo2) + (0.0515P)2 + 5.1988P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
18570 reflections | Δρmax = 0.96 e Å−3 |
1029 parameters | Δρmin = −0.39 e Å−3 |
[K(C18H36N2O6)]·[Fe(C64H64N8O4)Cl]·C6H14 | γ = 87.039 (3)° |
Mr = 1602.29 | V = 4366.6 (4) Å3 |
Triclinic, P1 | Z = 2 |
a = 13.0174 (4) Å | Mo Kα radiation |
b = 14.3273 (8) Å | µ = 0.31 mm−1 |
c = 24.1557 (13) Å | T = 120 K |
α = 80.946 (4)° | 0.20 × 0.15 × 0.15 mm |
β = 79.029 (4)° |
Agilent Xcalibur Gemini diffractometer with Eos detector | 18570 independent reflections |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011) | 11295 reflections with I > 2σ(I) |
Tmin = 0.968, Tmax = 1.000 | Rint = 0.040 |
35844 measured reflections |
R[F2 > 2σ(F2)] = 0.069 | 108 restraints |
wR(F2) = 0.168 | H-atom parameters constrained |
S = 1.02 | Δρmax = 0.96 e Å−3 |
18570 reflections | Δρmin = −0.39 e Å−3 |
1029 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Fe1 | 0.64044 (4) | 0.35943 (3) | 0.25958 (2) | 0.02729 (13) | |
K1 | 0.28282 (6) | 0.68487 (5) | 0.23927 (3) | 0.03283 (19) | |
Cl1 | 0.80572 (8) | 0.29080 (8) | 0.24814 (5) | 0.0566 (3) | |
C101 | 0.6562 (2) | 0.4890 (3) | 0.14163 (14) | 0.0291 (8) | |
C102 | 0.5868 (2) | 0.3532 (2) | 0.13925 (14) | 0.0282 (7) | |
C103 | 0.5058 (3) | 0.2240 (2) | 0.21404 (14) | 0.0285 (7) | |
C104 | 0.4831 (3) | 0.1946 (2) | 0.30797 (14) | 0.0294 (8) | |
C105 | 0.5382 (3) | 0.2701 (2) | 0.38372 (14) | 0.0293 (8) | |
C106 | 0.6246 (2) | 0.3978 (2) | 0.38445 (14) | 0.0274 (7) | |
C107 | 0.6926 (2) | 0.5330 (2) | 0.31100 (14) | 0.0286 (7) | |
C108 | 0.6975 (2) | 0.5708 (2) | 0.21870 (14) | 0.0288 (7) | |
C201 | 0.6507 (3) | 0.4861 (3) | 0.08268 (15) | 0.0335 (8) | |
H201 | 0.6723 | 0.5337 | 0.0510 | 0.040* | |
C202 | 0.6084 (3) | 0.4018 (3) | 0.08165 (14) | 0.0358 (9) | |
H202 | 0.5955 | 0.3791 | 0.0488 | 0.043* | |
C203 | 0.4414 (3) | 0.1416 (2) | 0.23219 (15) | 0.0361 (8) | |
H203 | 0.4140 | 0.1067 | 0.2081 | 0.043* | |
C204 | 0.4272 (3) | 0.1233 (2) | 0.28961 (16) | 0.0373 (9) | |
H204 | 0.3881 | 0.0732 | 0.3135 | 0.045* | |
C205 | 0.5446 (3) | 0.2737 (2) | 0.44261 (14) | 0.0325 (8) | |
H205 | 0.5165 | 0.2296 | 0.4749 | 0.039* | |
C206 | 0.5980 (3) | 0.3516 (3) | 0.44272 (14) | 0.0343 (8) | |
H206 | 0.6151 | 0.3724 | 0.4752 | 0.041* | |
C207 | 0.7385 (3) | 0.6254 (3) | 0.29375 (15) | 0.0358 (8) | |
H207 | 0.7625 | 0.6626 | 0.3178 | 0.043* | |
C208 | 0.7408 (3) | 0.6489 (3) | 0.23741 (15) | 0.0342 (8) | |
H208 | 0.7660 | 0.7059 | 0.2143 | 0.041* | |
C301 | 0.6916 (2) | 0.5667 (2) | 0.16164 (14) | 0.0286 (7) | |
C302 | 0.5335 (2) | 0.2678 (2) | 0.15757 (14) | 0.0281 (7) | |
C303 | 0.4878 (3) | 0.1996 (2) | 0.36495 (14) | 0.0303 (8) | |
C304 | 0.6753 (2) | 0.4839 (2) | 0.36704 (14) | 0.0284 (7) | |
N1 | 0.61826 (19) | 0.40727 (19) | 0.17502 (11) | 0.0260 (6) | |
N2 | 0.5309 (2) | 0.25479 (19) | 0.26100 (11) | 0.0276 (6) | |
N3 | 0.5883 (2) | 0.34554 (19) | 0.34930 (11) | 0.0262 (6) | |
N4 | 0.6685 (2) | 0.5010 (2) | 0.26420 (11) | 0.0279 (6) | |
C1 | 0.7263 (3) | 0.6520 (3) | 0.11989 (14) | 0.0306 (8) | |
C2 | 0.6623 (3) | 0.7331 (3) | 0.11709 (15) | 0.0357 (8) | |
H2A | 0.5945 | 0.7316 | 0.1402 | 0.043* | |
C3 | 0.6952 (3) | 0.8153 (3) | 0.08153 (16) | 0.0407 (9) | |
H3A | 0.6511 | 0.8703 | 0.0808 | 0.049* | |
C4 | 0.7934 (3) | 0.8169 (3) | 0.04686 (16) | 0.0397 (9) | |
H4A | 0.8157 | 0.8729 | 0.0216 | 0.048* | |
C5 | 0.8591 (3) | 0.7381 (3) | 0.04870 (16) | 0.0391 (9) | |
H5A | 0.9261 | 0.7400 | 0.0247 | 0.047* | |
C6 | 0.8271 (3) | 0.6555 (3) | 0.08581 (15) | 0.0325 (8) | |
C7 | 0.4976 (3) | 0.2210 (2) | 0.11308 (14) | 0.0308 (8) | |
C8 | 0.3974 (3) | 0.2405 (3) | 0.10123 (17) | 0.0443 (10) | |
H8A | 0.3539 | 0.2860 | 0.1197 | 0.053* | |
C9 | 0.3601 (3) | 0.1945 (3) | 0.06281 (18) | 0.0528 (12) | |
H9A | 0.2925 | 0.2100 | 0.0541 | 0.063* | |
C10 | 0.4217 (3) | 0.1263 (3) | 0.03754 (16) | 0.0463 (10) | |
H10A | 0.3949 | 0.0925 | 0.0127 | 0.056* | |
C11 | 0.5218 (3) | 0.1062 (3) | 0.04766 (15) | 0.0380 (9) | |
H11A | 0.5642 | 0.0601 | 0.0291 | 0.046* | |
C12 | 0.5606 (3) | 0.1537 (2) | 0.08537 (14) | 0.0322 (8) | |
C13 | 0.4314 (3) | 0.1246 (2) | 0.40880 (15) | 0.0343 (8) | |
C14 | 0.3327 (3) | 0.1429 (3) | 0.44018 (16) | 0.0443 (10) | |
H14A | 0.3028 | 0.2048 | 0.4350 | 0.053* | |
C15 | 0.2770 (4) | 0.0723 (3) | 0.47892 (17) | 0.0541 (11) | |
H15A | 0.2101 | 0.0860 | 0.5001 | 0.065* | |
C16 | 0.3203 (4) | −0.0173 (4) | 0.48610 (18) | 0.0589 (12) | |
H16A | 0.2822 | −0.0658 | 0.5121 | 0.071* | |
C17 | 0.4186 (4) | −0.0383 (3) | 0.45623 (18) | 0.0560 (12) | |
H17A | 0.4474 | −0.1006 | 0.4620 | 0.067* | |
C18 | 0.4748 (3) | 0.0324 (3) | 0.41768 (16) | 0.0394 (9) | |
C19 | 0.7144 (3) | 0.5309 (2) | 0.41040 (14) | 0.0286 (7) | |
C20 | 0.6603 (3) | 0.6066 (3) | 0.43215 (17) | 0.0432 (10) | |
H20A | 0.5942 | 0.6252 | 0.4222 | 0.052* | |
C21 | 0.6998 (3) | 0.6562 (3) | 0.46815 (17) | 0.0448 (10) | |
H21A | 0.6620 | 0.7087 | 0.4821 | 0.054* | |
C22 | 0.7948 (3) | 0.6280 (3) | 0.48328 (14) | 0.0348 (8) | |
H22A | 0.8225 | 0.6617 | 0.5078 | 0.042* | |
C23 | 0.8501 (3) | 0.5518 (2) | 0.46327 (14) | 0.0314 (8) | |
H23A | 0.9150 | 0.5325 | 0.4744 | 0.038* | |
C24 | 0.8106 (2) | 0.5026 (2) | 0.42648 (13) | 0.0267 (7) | |
C25 | 0.9982 (3) | 0.5651 (3) | 0.07878 (15) | 0.0375 (9) | |
C26 | 1.0433 (3) | 0.4682 (3) | 0.09938 (16) | 0.0419 (9) | |
C27 | 0.9748 (3) | 0.3871 (3) | 0.09591 (19) | 0.0523 (11) | |
H27A | 1.0127 | 0.3269 | 0.1034 | 0.079* | |
H27B | 0.9574 | 0.3943 | 0.0577 | 0.079* | |
H27C | 0.9103 | 0.3880 | 0.1244 | 0.079* | |
C28 | 1.0554 (3) | 0.4682 (3) | 0.16146 (18) | 0.0576 (12) | |
H28A | 1.0996 | 0.5207 | 0.1632 | 0.086* | |
H28B | 0.9864 | 0.4758 | 0.1851 | 0.086* | |
H28C | 1.0881 | 0.4083 | 0.1756 | 0.086* | |
C29 | 1.1517 (3) | 0.4565 (4) | 0.0627 (2) | 0.0647 (13) | |
H29A | 1.1959 | 0.5087 | 0.0649 | 0.097* | |
H29B | 1.1839 | 0.3963 | 0.0768 | 0.097* | |
H29C | 1.1446 | 0.4571 | 0.0230 | 0.097* | |
C30 | 0.7451 (3) | 0.0897 (2) | 0.07057 (17) | 0.0391 (9) | |
C31 | 0.8481 (3) | 0.0944 (3) | 0.09241 (19) | 0.0449 (10) | |
C32 | 0.8864 (7) | −0.0069 (5) | 0.1151 (4) | 0.057 (2) | 0.622 (6) |
H32A | 0.8315 | −0.0375 | 0.1449 | 0.085* | 0.622 (6) |
H32B | 0.9021 | −0.0442 | 0.0837 | 0.085* | 0.622 (6) |
H32C | 0.9496 | −0.0025 | 0.1309 | 0.085* | 0.622 (6) |
C33 | 0.8388 (5) | 0.1484 (5) | 0.1472 (3) | 0.0484 (18) | 0.622 (6) |
H33A | 0.7861 | 0.1179 | 0.1784 | 0.073* | 0.622 (6) |
H33B | 0.9066 | 0.1453 | 0.1595 | 0.073* | 0.622 (6) |
H33C | 0.8181 | 0.2146 | 0.1370 | 0.073* | 0.622 (6) |
C34 | 0.9287 (6) | 0.1438 (6) | 0.0470 (3) | 0.065 (2) | 0.622 (6) |
H34A | 0.9936 | 0.1462 | 0.0617 | 0.097* | 0.622 (6) |
H34B | 0.9419 | 0.1096 | 0.0142 | 0.097* | 0.622 (6) |
H34C | 0.9039 | 0.2083 | 0.0353 | 0.097* | 0.622 (6) |
C32A | 0.8356 (11) | 0.0308 (12) | 0.1431 (7) | 0.075 (4) | 0.378 (6) |
H32D | 0.8205 | −0.0318 | 0.1355 | 0.112* | 0.378 (6) |
H32E | 0.9001 | 0.0271 | 0.1587 | 0.112* | 0.378 (6) |
H32F | 0.7774 | 0.0524 | 0.1706 | 0.112* | 0.378 (6) |
C33A | 0.8715 (9) | 0.1948 (8) | 0.0905 (6) | 0.057 (3) | 0.378 (6) |
H33D | 0.8773 | 0.2276 | 0.0513 | 0.086* | 0.378 (6) |
H33E | 0.8151 | 0.2243 | 0.1154 | 0.086* | 0.378 (6) |
H33F | 0.9378 | 0.1990 | 0.1035 | 0.086* | 0.378 (6) |
C34A | 0.9346 (8) | 0.0597 (10) | 0.0406 (6) | 0.060 (3) | 0.378 (6) |
H34D | 0.9393 | 0.1076 | 0.0065 | 0.090* | 0.378 (6) |
H34E | 1.0031 | 0.0511 | 0.0522 | 0.090* | 0.378 (6) |
H34F | 0.9133 | −0.0003 | 0.0321 | 0.090* | 0.378 (6) |
C35 | 0.6293 (3) | −0.0639 (3) | 0.37802 (18) | 0.0469 (10) | |
C36 | 0.7363 (4) | −0.0523 (3) | 0.3390 (2) | 0.0567 (12) | |
C37 | 0.8108 (5) | −0.1242 (5) | 0.3653 (3) | 0.120 (3) | |
H37A | 0.7813 | −0.1874 | 0.3716 | 0.181* | |
H37B | 0.8786 | −0.1239 | 0.3394 | 0.181* | |
H37C | 0.8204 | −0.1076 | 0.4018 | 0.181* | |
C38 | 0.7806 (4) | 0.0437 (4) | 0.3293 (4) | 0.126 (3) | |
H38A | 0.7855 | 0.0624 | 0.3660 | 0.189* | |
H38B | 0.8505 | 0.0432 | 0.3055 | 0.189* | |
H38C | 0.7349 | 0.0890 | 0.3100 | 0.189* | |
C39 | 0.7283 (6) | −0.0817 (5) | 0.2827 (3) | 0.122 (3) | |
H39A | 0.6990 | −0.1451 | 0.2894 | 0.184* | |
H39B | 0.6825 | −0.0368 | 0.2633 | 0.184* | |
H39C | 0.7981 | −0.0825 | 0.2588 | 0.184* | |
C40 | 0.9507 (3) | 0.3771 (3) | 0.41663 (18) | 0.0465 (10) | |
C41 | 0.9906 (3) | 0.2993 (3) | 0.3807 (2) | 0.0521 (11) | |
C42 | 1.0211 (4) | 0.3433 (4) | 0.3170 (2) | 0.0670 (14) | |
H42A | 0.9593 | 0.3739 | 0.3037 | 0.101* | |
H42B | 1.0752 | 0.3903 | 0.3128 | 0.101* | |
H42C | 1.0481 | 0.2935 | 0.2942 | 0.101* | |
C43 | 0.9039 (3) | 0.2263 (3) | 0.3881 (2) | 0.0584 (12) | |
H43A | 0.8424 | 0.2573 | 0.3747 | 0.088* | |
H43B | 0.9297 | 0.1755 | 0.3658 | 0.088* | |
H43C | 0.8845 | 0.1996 | 0.4285 | 0.088* | |
C44 | 1.0865 (4) | 0.2519 (4) | 0.4014 (2) | 0.0725 (15) | |
H44A | 1.1132 | 0.2017 | 0.3788 | 0.109* | |
H44B | 1.1407 | 0.2988 | 0.3970 | 0.109* | |
H44C | 1.0673 | 0.2245 | 0.4417 | 0.109* | |
N5 | 0.8916 (2) | 0.5739 (2) | 0.09159 (13) | 0.0388 (7) | |
H5B | 0.8585 | 0.5209 | 0.1055 | 0.047* | |
N6 | 0.6626 (2) | 0.1374 (2) | 0.09742 (13) | 0.0411 (8) | |
H6A | 0.6744 | 0.1619 | 0.1268 | 0.049* | |
N7 | 0.5758 (3) | 0.0189 (2) | 0.38596 (14) | 0.0437 (8) | |
H7A | 0.6087 | 0.0708 | 0.3690 | 0.052* | |
N8 | 0.8657 (2) | 0.4267 (2) | 0.40297 (13) | 0.0367 (7) | |
H8B | 0.8409 | 0.4088 | 0.3750 | 0.044* | |
O1 | 1.0522 (2) | 0.6318 (2) | 0.05414 (13) | 0.0577 (8) | |
O2 | 0.7388 (2) | 0.04667 (19) | 0.03173 (12) | 0.0507 (7) | |
O3 | 0.5950 (3) | −0.1415 (2) | 0.39870 (15) | 0.0699 (9) | |
O4 | 0.9920 (3) | 0.3932 (2) | 0.45530 (16) | 0.0832 (12) | |
C45 | 0.1639 (4) | 0.8446 (3) | 0.12612 (19) | 0.0612 (13) | |
H45A | 0.1492 | 0.8661 | 0.0873 | 0.073* | |
H45B | 0.1677 | 0.9014 | 0.1442 | 0.073* | |
C46 | 0.0746 (3) | 0.7846 (3) | 0.1605 (2) | 0.0590 (12) | |
H46A | 0.0072 | 0.8189 | 0.1584 | 0.071* | |
H46B | 0.0735 | 0.7250 | 0.1448 | 0.071* | |
C47 | 0.0028 (3) | 0.7124 (3) | 0.2537 (2) | 0.0555 (12) | |
H47A | 0.0013 | 0.6492 | 0.2423 | 0.067* | |
H47B | −0.0640 | 0.7460 | 0.2489 | 0.067* | |
C48 | 0.0146 (3) | 0.7021 (3) | 0.3141 (2) | 0.0574 (12) | |
H48A | 0.0240 | 0.7649 | 0.3244 | 0.069* | |
H48B | −0.0491 | 0.6741 | 0.3391 | 0.069* | |
C49 | 0.1180 (4) | 0.6335 (4) | 0.38016 (19) | 0.0714 (15) | |
H49A | 0.0515 | 0.6173 | 0.4068 | 0.086* | |
H49B | 0.1424 | 0.6938 | 0.3878 | 0.086* | |
C50 | 0.1996 (4) | 0.5556 (4) | 0.3885 (2) | 0.0767 (16) | |
H50A | 0.2028 | 0.5406 | 0.4296 | 0.092* | |
H50B | 0.1780 | 0.4979 | 0.3763 | 0.092* | |
C51 | 0.2749 (3) | 0.7276 (3) | 0.08001 (17) | 0.0509 (11) | |
H51A | 0.2971 | 0.7624 | 0.0411 | 0.061* | |
H51B | 0.2052 | 0.7013 | 0.0819 | 0.061* | |
C52 | 0.3514 (3) | 0.6475 (3) | 0.09031 (17) | 0.0489 (10) | |
H52A | 0.3600 | 0.6087 | 0.0592 | 0.059* | |
H52B | 0.4205 | 0.6729 | 0.0908 | 0.059* | |
C53 | 0.3752 (3) | 0.5061 (3) | 0.15096 (19) | 0.0494 (11) | |
H53A | 0.4494 | 0.5218 | 0.1481 | 0.059* | |
H53B | 0.3711 | 0.4681 | 0.1206 | 0.059* | |
C54 | 0.3360 (3) | 0.4499 (3) | 0.2080 (2) | 0.0518 (11) | |
H54A | 0.2599 | 0.4404 | 0.2126 | 0.062* | |
H54B | 0.3716 | 0.3871 | 0.2110 | 0.062* | |
C55 | 0.3386 (3) | 0.4413 (3) | 0.3060 (2) | 0.0582 (12) | |
H55A | 0.3816 | 0.3824 | 0.3046 | 0.070* | |
H55B | 0.2641 | 0.4240 | 0.3173 | 0.070* | |
C56 | 0.3681 (4) | 0.4954 (3) | 0.34890 (19) | 0.0583 (12) | |
H56A | 0.3611 | 0.4537 | 0.3862 | 0.070* | |
H56B | 0.4425 | 0.5128 | 0.3368 | 0.070* | |
C57 | 0.3515 (4) | 0.8626 (3) | 0.10370 (18) | 0.0573 (12) | |
H57A | 0.3320 | 0.9129 | 0.0742 | 0.069* | |
H57B | 0.4153 | 0.8298 | 0.0861 | 0.069* | |
C58 | 0.3763 (4) | 0.9074 (3) | 0.15156 (19) | 0.0591 (12) | |
H58A | 0.4282 | 0.9575 | 0.1362 | 0.071* | |
H58B | 0.3120 | 0.9368 | 0.1714 | 0.071* | |
C59 | 0.4528 (5) | 0.8827 (4) | 0.2317 (3) | 0.0925 (19) | |
H59A | 0.5109 | 0.9250 | 0.2126 | 0.111* | |
H59B | 0.3952 | 0.9219 | 0.2501 | 0.111* | |
C60 | 0.4868 (5) | 0.8163 (5) | 0.2731 (3) | 0.103 (2) | |
H60A | 0.5190 | 0.8491 | 0.2985 | 0.123* | |
H60B | 0.5408 | 0.7743 | 0.2546 | 0.123* | |
C61 | 0.4424 (4) | 0.6982 (4) | 0.3481 (2) | 0.0714 (15) | |
H61A | 0.4768 | 0.7341 | 0.3711 | 0.086* | |
H61B | 0.4951 | 0.6548 | 0.3298 | 0.086* | |
C62 | 0.3547 (4) | 0.6433 (4) | 0.38540 (19) | 0.0700 (15) | |
H62A | 0.3815 | 0.6043 | 0.4174 | 0.084* | |
H62B | 0.3013 | 0.6881 | 0.4018 | 0.084* | |
N9 | 0.2658 (2) | 0.7940 (2) | 0.12142 (14) | 0.0449 (8) | |
N10 | 0.3042 (3) | 0.5815 (3) | 0.35629 (15) | 0.0537 (9) | |
O5 | 0.08794 (19) | 0.76418 (19) | 0.21812 (12) | 0.0480 (7) | |
O6 | 0.1024 (2) | 0.6431 (2) | 0.32193 (12) | 0.0532 (8) | |
O7 | 0.31385 (18) | 0.59096 (18) | 0.14331 (11) | 0.0415 (6) | |
O8 | 0.3557 (2) | 0.49855 (19) | 0.25133 (12) | 0.0462 (7) | |
O9 | 0.4169 (2) | 0.8381 (2) | 0.19019 (12) | 0.0530 (7) | |
O10 | 0.4013 (3) | 0.7606 (3) | 0.30651 (14) | 0.0714 (10) | |
C1S | 0.0962 (8) | −0.1062 (7) | 0.4316 (4) | 0.177 (4) | |
H1SA | 0.1430 | −0.1364 | 0.4568 | 0.265* | |
H1SB | 0.0531 | −0.0573 | 0.4497 | 0.265* | |
H1SC | 0.0508 | −0.1538 | 0.4245 | 0.265* | |
C2S | 0.1654 (6) | −0.0585 (7) | 0.3716 (3) | 0.141 (3) | |
H2SA | 0.2121 | −0.0114 | 0.3790 | 0.170* | |
H2SB | 0.2098 | −0.1079 | 0.3537 | 0.170* | |
C3S | 0.1005 (7) | −0.0130 (6) | 0.3327 (4) | 0.136 (3) | |
H3SA | 0.0504 | 0.0295 | 0.3536 | 0.163* | |
H3SB | 0.0589 | −0.0627 | 0.3238 | 0.163* | |
C4S | 0.1469 (5) | 0.0418 (7) | 0.2789 (3) | 0.131 (3) | |
H4S1 | 0.2061 | 0.0028 | 0.2620 | 0.157* | |
H4S2 | 0.1782 | 0.0972 | 0.2887 | 0.157* | |
C5S | 0.0892 (6) | 0.0796 (7) | 0.2313 (5) | 0.147 (3) | |
H5S1 | 0.0695 | 0.0245 | 0.2157 | 0.177* | |
H5S2 | 0.0232 | 0.1096 | 0.2486 | 0.177* | |
C6S | 0.1344 (6) | 0.1414 (8) | 0.1869 (3) | 0.159 (4) | |
H6SA | 0.0861 | 0.1582 | 0.1603 | 0.238* | |
H6SB | 0.1519 | 0.1984 | 0.2006 | 0.238* | |
H6SC | 0.1985 | 0.1127 | 0.1675 | 0.238* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0272 (3) | 0.0308 (3) | 0.0277 (3) | 0.0028 (2) | −0.0119 (2) | −0.0090 (2) |
K1 | 0.0270 (4) | 0.0340 (4) | 0.0343 (4) | 0.0009 (3) | −0.0012 (3) | −0.0013 (3) |
Cl1 | 0.0353 (5) | 0.0733 (8) | 0.0636 (7) | 0.0176 (5) | −0.0195 (5) | −0.0116 (6) |
C101 | 0.0211 (16) | 0.042 (2) | 0.0260 (18) | 0.0031 (15) | −0.0056 (14) | −0.0101 (16) |
C102 | 0.0242 (17) | 0.036 (2) | 0.0264 (18) | 0.0081 (15) | −0.0070 (14) | −0.0119 (15) |
C103 | 0.0327 (18) | 0.0279 (18) | 0.0300 (19) | 0.0060 (15) | −0.0135 (15) | −0.0129 (15) |
C104 | 0.0374 (19) | 0.0242 (17) | 0.0310 (19) | 0.0035 (15) | −0.0154 (15) | −0.0079 (15) |
C105 | 0.0327 (18) | 0.0294 (19) | 0.0293 (19) | 0.0051 (15) | −0.0125 (15) | −0.0085 (15) |
C106 | 0.0271 (17) | 0.0315 (19) | 0.0279 (18) | 0.0025 (14) | −0.0126 (14) | −0.0094 (15) |
C107 | 0.0252 (17) | 0.0331 (19) | 0.0321 (19) | −0.0012 (14) | −0.0137 (14) | −0.0083 (15) |
C108 | 0.0229 (16) | 0.0330 (19) | 0.0333 (19) | 0.0008 (14) | −0.0117 (14) | −0.0064 (16) |
C201 | 0.0283 (18) | 0.046 (2) | 0.0266 (19) | −0.0020 (16) | −0.0029 (15) | −0.0089 (17) |
C202 | 0.037 (2) | 0.050 (2) | 0.0229 (18) | −0.0001 (17) | −0.0045 (15) | −0.0154 (17) |
C203 | 0.050 (2) | 0.0274 (19) | 0.038 (2) | −0.0032 (17) | −0.0176 (17) | −0.0119 (16) |
C204 | 0.054 (2) | 0.0266 (19) | 0.039 (2) | −0.0047 (17) | −0.0236 (18) | −0.0059 (16) |
C205 | 0.043 (2) | 0.0293 (19) | 0.0267 (18) | −0.0013 (16) | −0.0111 (16) | −0.0040 (15) |
C206 | 0.043 (2) | 0.039 (2) | 0.0265 (19) | 0.0014 (17) | −0.0151 (16) | −0.0113 (16) |
C207 | 0.036 (2) | 0.038 (2) | 0.040 (2) | −0.0060 (16) | −0.0186 (17) | −0.0096 (17) |
C208 | 0.0323 (19) | 0.034 (2) | 0.039 (2) | −0.0067 (16) | −0.0136 (16) | −0.0021 (16) |
C301 | 0.0226 (17) | 0.036 (2) | 0.0288 (18) | −0.0010 (14) | −0.0079 (14) | −0.0052 (15) |
C302 | 0.0292 (18) | 0.0318 (19) | 0.0279 (18) | 0.0062 (15) | −0.0111 (14) | −0.0137 (15) |
C303 | 0.0369 (19) | 0.0247 (18) | 0.0331 (19) | 0.0049 (15) | −0.0164 (16) | −0.0061 (15) |
C304 | 0.0267 (17) | 0.0324 (19) | 0.0301 (19) | 0.0025 (15) | −0.0114 (14) | −0.0106 (15) |
N1 | 0.0239 (14) | 0.0338 (16) | 0.0233 (14) | 0.0007 (12) | −0.0074 (11) | −0.0102 (12) |
N2 | 0.0350 (15) | 0.0244 (15) | 0.0280 (15) | 0.0036 (12) | −0.0137 (12) | −0.0098 (12) |
N3 | 0.0299 (15) | 0.0260 (15) | 0.0272 (15) | 0.0013 (12) | −0.0128 (12) | −0.0087 (12) |
N4 | 0.0260 (14) | 0.0346 (16) | 0.0269 (15) | 0.0000 (12) | −0.0122 (12) | −0.0081 (13) |
C1 | 0.0284 (18) | 0.038 (2) | 0.0275 (18) | −0.0047 (15) | −0.0100 (15) | −0.0055 (16) |
C2 | 0.0311 (19) | 0.046 (2) | 0.030 (2) | 0.0047 (17) | −0.0075 (15) | −0.0074 (17) |
C3 | 0.047 (2) | 0.041 (2) | 0.037 (2) | 0.0058 (18) | −0.0173 (18) | −0.0059 (18) |
C4 | 0.050 (2) | 0.038 (2) | 0.034 (2) | −0.0068 (18) | −0.0158 (18) | −0.0007 (17) |
C5 | 0.037 (2) | 0.043 (2) | 0.037 (2) | −0.0102 (18) | −0.0060 (17) | −0.0049 (18) |
C6 | 0.0314 (19) | 0.035 (2) | 0.034 (2) | −0.0041 (16) | −0.0096 (15) | −0.0077 (16) |
C7 | 0.0371 (19) | 0.0325 (19) | 0.0262 (18) | −0.0002 (16) | −0.0095 (15) | −0.0105 (15) |
C8 | 0.051 (2) | 0.048 (2) | 0.044 (2) | 0.0131 (19) | −0.0246 (19) | −0.025 (2) |
C9 | 0.061 (3) | 0.056 (3) | 0.058 (3) | 0.013 (2) | −0.041 (2) | −0.026 (2) |
C10 | 0.074 (3) | 0.040 (2) | 0.035 (2) | −0.003 (2) | −0.025 (2) | −0.0155 (18) |
C11 | 0.056 (2) | 0.033 (2) | 0.0274 (19) | −0.0012 (18) | −0.0046 (17) | −0.0130 (16) |
C12 | 0.041 (2) | 0.0292 (19) | 0.0264 (18) | −0.0041 (16) | −0.0023 (15) | −0.0073 (15) |
C13 | 0.048 (2) | 0.031 (2) | 0.0293 (19) | −0.0059 (17) | −0.0198 (17) | −0.0055 (16) |
C14 | 0.052 (2) | 0.051 (3) | 0.033 (2) | −0.005 (2) | −0.0142 (19) | −0.0094 (19) |
C15 | 0.057 (3) | 0.068 (3) | 0.038 (2) | −0.020 (2) | −0.005 (2) | −0.007 (2) |
C16 | 0.072 (3) | 0.064 (3) | 0.040 (3) | −0.029 (3) | −0.013 (2) | 0.005 (2) |
C17 | 0.086 (3) | 0.038 (2) | 0.050 (3) | −0.015 (2) | −0.036 (3) | 0.009 (2) |
C18 | 0.052 (2) | 0.034 (2) | 0.036 (2) | −0.0040 (18) | −0.0181 (18) | −0.0023 (17) |
C19 | 0.0308 (18) | 0.0323 (19) | 0.0258 (18) | −0.0049 (15) | −0.0108 (14) | −0.0061 (15) |
C20 | 0.045 (2) | 0.047 (2) | 0.047 (2) | 0.0120 (19) | −0.0256 (19) | −0.022 (2) |
C21 | 0.054 (2) | 0.046 (2) | 0.044 (2) | 0.0064 (19) | −0.0200 (19) | −0.023 (2) |
C22 | 0.046 (2) | 0.037 (2) | 0.0269 (19) | −0.0100 (17) | −0.0153 (16) | −0.0068 (16) |
C23 | 0.0335 (19) | 0.035 (2) | 0.0286 (19) | −0.0086 (16) | −0.0134 (15) | −0.0012 (16) |
C24 | 0.0282 (17) | 0.0298 (18) | 0.0230 (17) | −0.0047 (14) | −0.0054 (14) | −0.0044 (14) |
C25 | 0.0292 (19) | 0.055 (3) | 0.032 (2) | −0.0042 (18) | −0.0069 (16) | −0.0141 (18) |
C26 | 0.031 (2) | 0.057 (3) | 0.038 (2) | 0.0058 (18) | −0.0037 (16) | −0.0102 (19) |
C27 | 0.051 (3) | 0.047 (3) | 0.061 (3) | 0.006 (2) | −0.012 (2) | −0.012 (2) |
C28 | 0.059 (3) | 0.068 (3) | 0.047 (3) | 0.012 (2) | −0.018 (2) | −0.006 (2) |
C29 | 0.040 (2) | 0.076 (3) | 0.073 (3) | 0.013 (2) | 0.002 (2) | −0.015 (3) |
C30 | 0.045 (2) | 0.0228 (19) | 0.043 (2) | 0.0004 (17) | 0.0049 (18) | −0.0042 (17) |
C31 | 0.039 (2) | 0.031 (2) | 0.060 (3) | 0.0007 (17) | 0.0013 (19) | −0.009 (2) |
C32 | 0.068 (5) | 0.039 (4) | 0.072 (5) | 0.012 (3) | −0.035 (4) | −0.013 (4) |
C33 | 0.040 (3) | 0.048 (4) | 0.061 (4) | −0.003 (3) | −0.006 (3) | −0.021 (3) |
C34 | 0.059 (4) | 0.068 (5) | 0.061 (5) | −0.009 (4) | 0.004 (4) | −0.005 (4) |
C32A | 0.058 (7) | 0.082 (8) | 0.081 (8) | 0.013 (6) | −0.029 (6) | 0.009 (7) |
C33A | 0.054 (6) | 0.051 (6) | 0.072 (7) | −0.003 (5) | −0.009 (6) | −0.030 (6) |
C34A | 0.039 (5) | 0.065 (7) | 0.080 (7) | −0.012 (5) | 0.011 (5) | −0.043 (6) |
C35 | 0.064 (3) | 0.026 (2) | 0.059 (3) | 0.0018 (19) | −0.035 (2) | −0.0065 (19) |
C36 | 0.072 (3) | 0.038 (2) | 0.071 (3) | 0.013 (2) | −0.032 (2) | −0.022 (2) |
C37 | 0.094 (4) | 0.132 (6) | 0.111 (5) | 0.070 (4) | 0.004 (4) | 0.004 (4) |
C38 | 0.048 (3) | 0.068 (4) | 0.258 (8) | −0.013 (3) | 0.023 (4) | −0.071 (5) |
C39 | 0.144 (6) | 0.156 (6) | 0.067 (4) | −0.065 (5) | −0.001 (4) | −0.021 (4) |
C40 | 0.049 (2) | 0.043 (2) | 0.058 (3) | 0.0034 (19) | −0.031 (2) | −0.017 (2) |
C41 | 0.045 (2) | 0.053 (3) | 0.070 (3) | 0.011 (2) | −0.030 (2) | −0.024 (2) |
C42 | 0.050 (3) | 0.092 (4) | 0.066 (3) | 0.006 (3) | −0.016 (2) | −0.031 (3) |
C43 | 0.068 (3) | 0.041 (3) | 0.077 (3) | 0.009 (2) | −0.035 (3) | −0.021 (2) |
C44 | 0.063 (3) | 0.071 (3) | 0.103 (4) | 0.024 (3) | −0.046 (3) | −0.041 (3) |
N5 | 0.0274 (16) | 0.0333 (17) | 0.054 (2) | −0.0053 (13) | −0.0023 (14) | −0.0048 (15) |
N6 | 0.0376 (18) | 0.045 (2) | 0.0444 (19) | 0.0020 (15) | −0.0025 (15) | −0.0246 (16) |
N7 | 0.060 (2) | 0.0217 (16) | 0.053 (2) | −0.0009 (15) | −0.0223 (17) | −0.0004 (15) |
N8 | 0.0325 (16) | 0.0444 (19) | 0.0420 (18) | 0.0038 (14) | −0.0201 (14) | −0.0191 (15) |
O1 | 0.0289 (14) | 0.071 (2) | 0.065 (2) | −0.0111 (14) | −0.0056 (13) | 0.0125 (17) |
O2 | 0.0679 (19) | 0.0400 (16) | 0.0431 (17) | 0.0179 (14) | −0.0047 (14) | −0.0154 (14) |
O3 | 0.089 (2) | 0.0280 (17) | 0.100 (3) | 0.0016 (16) | −0.039 (2) | −0.0085 (17) |
O4 | 0.097 (3) | 0.073 (2) | 0.114 (3) | 0.038 (2) | −0.084 (2) | −0.053 (2) |
C45 | 0.070 (3) | 0.059 (3) | 0.051 (3) | 0.010 (2) | −0.023 (2) | 0.011 (2) |
C46 | 0.044 (2) | 0.068 (3) | 0.065 (3) | 0.008 (2) | −0.021 (2) | 0.001 (3) |
C47 | 0.027 (2) | 0.058 (3) | 0.075 (3) | 0.0018 (19) | 0.000 (2) | −0.005 (2) |
C48 | 0.032 (2) | 0.063 (3) | 0.066 (3) | 0.011 (2) | 0.010 (2) | 0.000 (2) |
C49 | 0.059 (3) | 0.084 (4) | 0.048 (3) | 0.019 (3) | 0.021 (2) | 0.017 (3) |
C50 | 0.070 (3) | 0.082 (4) | 0.054 (3) | 0.020 (3) | 0.015 (2) | 0.025 (3) |
C51 | 0.058 (3) | 0.057 (3) | 0.036 (2) | −0.013 (2) | −0.008 (2) | 0.001 (2) |
C52 | 0.046 (2) | 0.066 (3) | 0.034 (2) | −0.005 (2) | −0.0015 (18) | −0.012 (2) |
C53 | 0.038 (2) | 0.052 (3) | 0.063 (3) | 0.0147 (19) | −0.012 (2) | −0.023 (2) |
C54 | 0.047 (2) | 0.039 (2) | 0.073 (3) | 0.0126 (19) | −0.019 (2) | −0.013 (2) |
C55 | 0.051 (3) | 0.046 (3) | 0.071 (3) | 0.012 (2) | −0.016 (2) | 0.013 (2) |
C56 | 0.061 (3) | 0.060 (3) | 0.050 (3) | 0.022 (2) | −0.017 (2) | 0.005 (2) |
C57 | 0.071 (3) | 0.051 (3) | 0.041 (2) | −0.017 (2) | −0.001 (2) | 0.012 (2) |
C58 | 0.074 (3) | 0.041 (3) | 0.056 (3) | −0.020 (2) | 0.002 (2) | 0.000 (2) |
C59 | 0.112 (5) | 0.086 (4) | 0.092 (4) | −0.055 (4) | −0.040 (4) | −0.007 (4) |
C60 | 0.099 (5) | 0.124 (6) | 0.102 (5) | −0.039 (4) | −0.049 (4) | −0.019 (4) |
C61 | 0.066 (3) | 0.100 (4) | 0.059 (3) | 0.011 (3) | −0.031 (3) | −0.026 (3) |
C62 | 0.092 (4) | 0.084 (4) | 0.036 (3) | 0.034 (3) | −0.025 (3) | −0.013 (3) |
N9 | 0.0470 (19) | 0.046 (2) | 0.0391 (19) | −0.0065 (16) | −0.0074 (15) | 0.0028 (16) |
N10 | 0.053 (2) | 0.058 (2) | 0.042 (2) | 0.0174 (18) | −0.0030 (17) | 0.0044 (18) |
O5 | 0.0357 (15) | 0.0511 (17) | 0.0535 (18) | 0.0013 (13) | −0.0090 (13) | 0.0033 (14) |
O6 | 0.0364 (15) | 0.0532 (18) | 0.0569 (19) | 0.0108 (13) | 0.0110 (13) | 0.0043 (15) |
O7 | 0.0358 (14) | 0.0447 (16) | 0.0424 (16) | 0.0043 (12) | −0.0037 (12) | −0.0076 (13) |
O8 | 0.0440 (15) | 0.0417 (16) | 0.0513 (17) | 0.0082 (13) | −0.0103 (13) | −0.0031 (14) |
O9 | 0.0614 (18) | 0.0518 (18) | 0.0478 (17) | −0.0221 (15) | −0.0110 (14) | −0.0058 (15) |
O10 | 0.070 (2) | 0.094 (3) | 0.056 (2) | −0.028 (2) | −0.0265 (17) | −0.0028 (19) |
C1S | 0.201 (10) | 0.210 (11) | 0.130 (8) | −0.065 (8) | −0.028 (7) | −0.042 (8) |
C2S | 0.100 (6) | 0.227 (10) | 0.113 (6) | −0.031 (6) | −0.048 (5) | −0.031 (7) |
C3S | 0.150 (7) | 0.105 (6) | 0.176 (9) | −0.017 (6) | −0.059 (7) | −0.054 (6) |
C4S | 0.048 (4) | 0.230 (10) | 0.101 (5) | −0.007 (5) | 0.004 (4) | −0.005 (6) |
C5S | 0.098 (6) | 0.143 (8) | 0.204 (11) | −0.004 (5) | −0.056 (7) | −0.002 (7) |
C6S | 0.086 (5) | 0.271 (13) | 0.102 (6) | 0.008 (7) | −0.011 (4) | 0.011 (7) |
Fe1—N4 | 2.103 (3) | C34—H34B | 0.9800 |
Fe1—N2 | 2.114 (3) | C34—H34C | 0.9800 |
Fe1—N1 | 2.119 (3) | C32A—H32D | 0.9800 |
Fe1—N3 | 2.125 (3) | C32A—H32E | 0.9800 |
Fe1—Cl1 | 2.3050 (10) | C32A—H32F | 0.9800 |
K1—O8 | 2.776 (3) | C33A—H33D | 0.9800 |
K1—O6 | 2.801 (3) | C33A—H33E | 0.9800 |
K1—O10 | 2.806 (3) | C33A—H33F | 0.9800 |
K1—O7 | 2.813 (3) | C34A—H34D | 0.9800 |
K1—O5 | 2.828 (3) | C34A—H34E | 0.9800 |
K1—O9 | 2.839 (3) | C34A—H34F | 0.9800 |
K1—N10 | 3.033 (3) | C35—O3 | 1.214 (5) |
K1—N9 | 3.066 (3) | C35—N7 | 1.366 (5) |
C101—N1 | 1.370 (4) | C35—C36 | 1.526 (6) |
C101—C301 | 1.412 (5) | C36—C38 | 1.486 (6) |
C101—C201 | 1.446 (4) | C36—C39 | 1.510 (7) |
C102—N1 | 1.376 (4) | C36—C37 | 1.527 (7) |
C102—C302 | 1.405 (5) | C37—H37A | 0.9800 |
C102—C202 | 1.438 (5) | C37—H37B | 0.9800 |
C103—N2 | 1.379 (4) | C37—H37C | 0.9800 |
C103—C302 | 1.397 (5) | C38—H38A | 0.9800 |
C103—C203 | 1.446 (5) | C38—H38B | 0.9800 |
C104—N2 | 1.377 (4) | C38—H38C | 0.9800 |
C104—C303 | 1.403 (4) | C39—H39A | 0.9800 |
C104—C204 | 1.453 (4) | C39—H39B | 0.9800 |
C105—N3 | 1.367 (4) | C39—H39C | 0.9800 |
C105—C303 | 1.408 (4) | C40—O4 | 1.219 (4) |
C105—C205 | 1.450 (4) | C40—N8 | 1.349 (4) |
C106—N3 | 1.377 (4) | C40—C41 | 1.529 (5) |
C106—C304 | 1.395 (5) | C41—C44 | 1.521 (6) |
C106—C206 | 1.444 (5) | C41—C43 | 1.546 (6) |
C107—N4 | 1.379 (4) | C41—C42 | 1.554 (6) |
C107—C304 | 1.407 (5) | C42—H42A | 0.9800 |
C107—C207 | 1.448 (5) | C42—H42B | 0.9800 |
C108—N4 | 1.373 (4) | C42—H42C | 0.9800 |
C108—C301 | 1.405 (4) | C43—H43A | 0.9800 |
C108—C208 | 1.447 (5) | C43—H43B | 0.9800 |
C201—C202 | 1.359 (5) | C43—H43C | 0.9800 |
C201—H201 | 0.9500 | C44—H44A | 0.9800 |
C202—H202 | 0.9500 | C44—H44B | 0.9800 |
C203—C204 | 1.349 (5) | C44—H44C | 0.9800 |
C203—H203 | 0.9500 | N5—H5B | 0.8800 |
C204—H204 | 0.9500 | N6—H6A | 0.8800 |
C205—C206 | 1.345 (5) | N7—H7A | 0.8800 |
C205—H205 | 0.9500 | N8—H8B | 0.8800 |
C206—H206 | 0.9500 | C45—N9 | 1.473 (5) |
C207—C208 | 1.344 (5) | C45—C46 | 1.514 (6) |
C207—H207 | 0.9500 | C45—H45A | 0.9900 |
C208—H208 | 0.9500 | C45—H45B | 0.9900 |
C301—C1 | 1.487 (5) | C46—O5 | 1.418 (5) |
C302—C7 | 1.508 (4) | C46—H46A | 0.9900 |
C303—C13 | 1.497 (5) | C46—H46B | 0.9900 |
C304—C19 | 1.507 (4) | C47—O5 | 1.427 (5) |
C1—C2 | 1.394 (5) | C47—C48 | 1.480 (6) |
C1—C6 | 1.409 (5) | C47—H47A | 0.9900 |
C2—C3 | 1.380 (5) | C47—H47B | 0.9900 |
C2—H2A | 0.9500 | C48—O6 | 1.409 (5) |
C3—C4 | 1.387 (5) | C48—H48A | 0.9900 |
C3—H3A | 0.9500 | C48—H48B | 0.9900 |
C4—C5 | 1.382 (5) | C49—O6 | 1.444 (5) |
C4—H4A | 0.9500 | C49—C50 | 1.518 (6) |
C5—C6 | 1.397 (5) | C49—H49A | 0.9900 |
C5—H5A | 0.9500 | C49—H49B | 0.9900 |
C6—N5 | 1.408 (4) | C50—N10 | 1.468 (6) |
C7—C8 | 1.392 (5) | C50—H50A | 0.9900 |
C7—C12 | 1.401 (5) | C50—H50B | 0.9900 |
C8—C9 | 1.389 (5) | C51—N9 | 1.471 (5) |
C8—H8A | 0.9500 | C51—C52 | 1.502 (6) |
C9—C10 | 1.376 (5) | C51—H51A | 0.9900 |
C9—H9A | 0.9500 | C51—H51B | 0.9900 |
C10—C11 | 1.378 (5) | C52—O7 | 1.418 (5) |
C10—H10A | 0.9500 | C52—H52A | 0.9900 |
C11—C12 | 1.399 (5) | C52—H52B | 0.9900 |
C11—H11A | 0.9500 | C53—O7 | 1.427 (4) |
C12—N6 | 1.412 (4) | C53—C54 | 1.494 (6) |
C13—C14 | 1.398 (5) | C53—H53A | 0.9900 |
C13—C18 | 1.410 (5) | C53—H53B | 0.9900 |
C14—C15 | 1.393 (6) | C54—O8 | 1.412 (5) |
C14—H14A | 0.9500 | C54—H54A | 0.9900 |
C15—C16 | 1.374 (6) | C54—H54B | 0.9900 |
C15—H15A | 0.9500 | C55—O8 | 1.426 (5) |
C16—C17 | 1.387 (6) | C55—C56 | 1.501 (6) |
C16—H16A | 0.9500 | C55—H55A | 0.9900 |
C17—C18 | 1.397 (5) | C55—H55B | 0.9900 |
C17—H17A | 0.9500 | C56—N10 | 1.467 (5) |
C18—N7 | 1.410 (5) | C56—H56A | 0.9900 |
C19—C20 | 1.382 (5) | C56—H56B | 0.9900 |
C19—C24 | 1.402 (4) | C57—N9 | 1.480 (5) |
C20—C21 | 1.389 (5) | C57—C58 | 1.501 (6) |
C20—H20A | 0.9500 | C57—H57A | 0.9900 |
C21—C22 | 1.378 (5) | C57—H57B | 0.9900 |
C21—H21A | 0.9500 | C58—O9 | 1.407 (5) |
C22—C23 | 1.378 (5) | C58—H58A | 0.9900 |
C22—H22A | 0.9500 | C58—H58B | 0.9900 |
C23—C24 | 1.400 (4) | C59—C60 | 1.388 (8) |
C23—H23A | 0.9500 | C59—O9 | 1.431 (5) |
C24—N8 | 1.407 (4) | C59—H59A | 0.9900 |
C25—O1 | 1.221 (4) | C59—H59B | 0.9900 |
C25—N5 | 1.367 (4) | C60—O10 | 1.440 (7) |
C25—C26 | 1.527 (5) | C60—H60A | 0.9900 |
C26—C27 | 1.522 (5) | C60—H60B | 0.9900 |
C26—C29 | 1.533 (5) | C61—O10 | 1.403 (6) |
C26—C28 | 1.537 (5) | C61—C62 | 1.487 (7) |
C27—H27A | 0.9800 | C61—H61A | 0.9900 |
C27—H27B | 0.9800 | C61—H61B | 0.9900 |
C27—H27C | 0.9800 | C62—N10 | 1.464 (6) |
C28—H28A | 0.9800 | C62—H62A | 0.9900 |
C28—H28B | 0.9800 | C62—H62B | 0.9900 |
C28—H28C | 0.9800 | C1S—C2S | 1.623 (11) |
C29—H29A | 0.9800 | C1S—H1SA | 0.9800 |
C29—H29B | 0.9800 | C1S—H1SB | 0.9800 |
C29—H29C | 0.9800 | C1S—H1SC | 0.9800 |
C30—O2 | 1.218 (4) | C2S—C3S | 1.440 (10) |
C30—N6 | 1.357 (4) | C2S—H2SA | 0.9900 |
C30—C31 | 1.539 (6) | C2S—H2SB | 0.9900 |
C31—C32A | 1.393 (14) | C3S—C4S | 1.448 (10) |
C31—C33A | 1.478 (11) | C3S—H3SA | 0.9900 |
C31—C34 | 1.483 (8) | C3S—H3SB | 0.9900 |
C31—C32 | 1.560 (8) | C4S—C5S | 1.508 (10) |
C31—C33 | 1.619 (7) | C4S—H4S1 | 0.9900 |
C31—C34A | 1.638 (11) | C4S—H4S2 | 0.9900 |
C32—H32A | 0.9800 | C5S—C6S | 1.338 (10) |
C32—H32B | 0.9800 | C5S—H5S1 | 0.9900 |
C32—H32C | 0.9800 | C5S—H5S2 | 0.9900 |
C33—H33A | 0.9800 | C6S—H6SA | 0.9800 |
C33—H33B | 0.9800 | C6S—H6SB | 0.9800 |
C33—H33C | 0.9800 | C6S—H6SC | 0.9800 |
C34—H34A | 0.9800 | ||
N4—Fe1—N2 | 148.21 (10) | H33D—C33A—H33E | 109.5 |
N4—Fe1—N1 | 86.77 (10) | C31—C33A—H33F | 109.5 |
N2—Fe1—N1 | 85.85 (10) | H33D—C33A—H33F | 109.5 |
N4—Fe1—N3 | 85.64 (10) | H33E—C33A—H33F | 109.5 |
N2—Fe1—N3 | 86.12 (10) | C31—C34A—H34D | 109.5 |
N1—Fe1—N3 | 151.21 (10) | C31—C34A—H34E | 109.5 |
N4—Fe1—Cl1 | 103.25 (8) | H34D—C34A—H34E | 109.5 |
N2—Fe1—Cl1 | 108.53 (8) | C31—C34A—H34F | 109.5 |
N1—Fe1—Cl1 | 103.92 (8) | H34D—C34A—H34F | 109.5 |
N3—Fe1—Cl1 | 104.85 (8) | H34E—C34A—H34F | 109.5 |
O8—K1—O6 | 92.88 (8) | O3—C35—N7 | 123.8 (4) |
O8—K1—O10 | 100.14 (10) | O3—C35—C36 | 121.6 (4) |
O6—K1—O10 | 98.48 (10) | N7—C35—C36 | 114.6 (4) |
O8—K1—O7 | 61.78 (8) | C38—C36—C39 | 109.9 (5) |
O6—K1—O7 | 117.49 (9) | C38—C36—C35 | 115.7 (4) |
O10—K1—O7 | 139.25 (9) | C39—C36—C35 | 108.2 (4) |
O8—K1—O5 | 130.96 (8) | C38—C36—C37 | 109.8 (5) |
O6—K1—O5 | 60.77 (8) | C39—C36—C37 | 105.9 (5) |
O10—K1—O5 | 122.74 (10) | C35—C36—C37 | 106.9 (4) |
O7—K1—O5 | 92.85 (8) | C36—C37—H37A | 109.5 |
O8—K1—O9 | 122.22 (9) | C36—C37—H37B | 109.5 |
O6—K1—O9 | 140.15 (9) | H37A—C37—H37B | 109.5 |
O10—K1—O9 | 60.12 (9) | C36—C37—H37C | 109.5 |
O7—K1—O9 | 97.09 (8) | H37A—C37—H37C | 109.5 |
O5—K1—O9 | 100.75 (9) | H37B—C37—H37C | 109.5 |
O8—K1—N10 | 60.08 (9) | C36—C38—H38A | 109.5 |
O6—K1—N10 | 60.70 (9) | C36—C38—H38B | 109.5 |
O10—K1—N10 | 59.41 (10) | H38A—C38—H38B | 109.5 |
O7—K1—N10 | 121.52 (9) | C36—C38—H38C | 109.5 |
O5—K1—N10 | 120.78 (9) | H38A—C38—H38C | 109.5 |
O9—K1—N10 | 118.36 (10) | H38B—C38—H38C | 109.5 |
O8—K1—N9 | 120.85 (9) | C36—C39—H39A | 109.5 |
O6—K1—N9 | 120.32 (9) | C36—C39—H39B | 109.5 |
O10—K1—N9 | 118.82 (10) | H39A—C39—H39B | 109.5 |
O7—K1—N9 | 59.61 (8) | C36—C39—H39C | 109.5 |
O5—K1—N9 | 60.00 (8) | H39A—C39—H39C | 109.5 |
O9—K1—N9 | 59.88 (8) | H39B—C39—H39C | 109.5 |
N10—K1—N9 | 178.22 (10) | O4—C40—N8 | 122.0 (4) |
N1—C101—C301 | 125.4 (3) | O4—C40—C41 | 122.5 (4) |
N1—C101—C201 | 110.1 (3) | N8—C40—C41 | 115.5 (3) |
C301—C101—C201 | 124.5 (3) | C44—C41—C40 | 108.4 (3) |
N1—C102—C302 | 124.5 (3) | C44—C41—C43 | 109.9 (4) |
N1—C102—C202 | 109.4 (3) | C40—C41—C43 | 109.2 (4) |
C302—C102—C202 | 125.8 (3) | C44—C41—C42 | 109.5 (4) |
N2—C103—C302 | 125.7 (3) | C40—C41—C42 | 109.7 (4) |
N2—C103—C203 | 109.7 (3) | C43—C41—C42 | 110.1 (3) |
C302—C103—C203 | 124.6 (3) | C41—C42—H42A | 109.5 |
N2—C104—C303 | 125.9 (3) | C41—C42—H42B | 109.5 |
N2—C104—C204 | 109.5 (3) | H42A—C42—H42B | 109.5 |
C303—C104—C204 | 124.6 (3) | C41—C42—H42C | 109.5 |
N3—C105—C303 | 125.3 (3) | H42A—C42—H42C | 109.5 |
N3—C105—C205 | 109.7 (3) | H42B—C42—H42C | 109.5 |
C303—C105—C205 | 125.1 (3) | C41—C43—H43A | 109.5 |
N3—C106—C304 | 125.6 (3) | C41—C43—H43B | 109.5 |
N3—C106—C206 | 109.2 (3) | H43A—C43—H43B | 109.5 |
C304—C106—C206 | 125.2 (3) | C41—C43—H43C | 109.5 |
N4—C107—C304 | 125.5 (3) | H43A—C43—H43C | 109.5 |
N4—C107—C207 | 109.6 (3) | H43B—C43—H43C | 109.5 |
C304—C107—C207 | 125.0 (3) | C41—C44—H44A | 109.5 |
N4—C108—C301 | 125.9 (3) | C41—C44—H44B | 109.5 |
N4—C108—C208 | 110.0 (3) | H44A—C44—H44B | 109.5 |
C301—C108—C208 | 124.1 (3) | C41—C44—H44C | 109.5 |
C202—C201—C101 | 106.3 (3) | H44A—C44—H44C | 109.5 |
C202—C201—H201 | 126.9 | H44B—C44—H44C | 109.5 |
C101—C201—H201 | 126.9 | C25—N5—C6 | 129.4 (3) |
C201—C202—C102 | 107.7 (3) | C25—N5—H5B | 115.3 |
C201—C202—H202 | 126.2 | C6—N5—H5B | 115.3 |
C102—C202—H202 | 126.2 | C30—N6—C12 | 129.8 (3) |
C204—C203—C103 | 107.4 (3) | C30—N6—H6A | 115.1 |
C204—C203—H203 | 126.3 | C12—N6—H6A | 115.1 |
C103—C203—H203 | 126.3 | C35—N7—C18 | 128.7 (3) |
C203—C204—C104 | 107.1 (3) | C35—N7—H7A | 115.6 |
C203—C204—H204 | 126.5 | C18—N7—H7A | 115.6 |
C104—C204—H204 | 126.5 | C40—N8—C24 | 130.1 (3) |
C206—C205—C105 | 106.8 (3) | C40—N8—H8B | 114.9 |
C206—C205—H205 | 126.6 | C24—N8—H8B | 114.9 |
C105—C205—H205 | 126.6 | N9—C45—C46 | 113.0 (4) |
C205—C206—C106 | 107.6 (3) | N9—C45—H45A | 109.0 |
C205—C206—H206 | 126.2 | C46—C45—H45A | 109.0 |
C106—C206—H206 | 126.2 | N9—C45—H45B | 109.0 |
C208—C207—C107 | 107.3 (3) | C46—C45—H45B | 109.0 |
C208—C207—H207 | 126.3 | H45A—C45—H45B | 107.8 |
C107—C207—H207 | 126.3 | O5—C46—C45 | 109.3 (3) |
C207—C208—C108 | 107.0 (3) | O5—C46—H46A | 109.8 |
C207—C208—H208 | 126.5 | C45—C46—H46A | 109.8 |
C108—C208—H208 | 126.5 | O5—C46—H46B | 109.8 |
C108—C301—C101 | 125.3 (3) | C45—C46—H46B | 109.8 |
C108—C301—C1 | 116.1 (3) | H46A—C46—H46B | 108.3 |
C101—C301—C1 | 118.6 (3) | O5—C47—C48 | 110.0 (3) |
C103—C302—C102 | 125.9 (3) | O5—C47—H47A | 109.7 |
C103—C302—C7 | 116.3 (3) | C48—C47—H47A | 109.7 |
C102—C302—C7 | 117.7 (3) | O5—C47—H47B | 109.7 |
C104—C303—C105 | 125.4 (3) | C48—C47—H47B | 109.7 |
C104—C303—C13 | 116.3 (3) | H47A—C47—H47B | 108.2 |
C105—C303—C13 | 118.3 (3) | O6—C48—C47 | 109.2 (3) |
C106—C304—C107 | 125.0 (3) | O6—C48—H48A | 109.8 |
C106—C304—C19 | 119.4 (3) | C47—C48—H48A | 109.8 |
C107—C304—C19 | 115.6 (3) | O6—C48—H48B | 109.8 |
C101—N1—C102 | 106.5 (3) | C47—C48—H48B | 109.8 |
C101—N1—Fe1 | 125.8 (2) | H48A—C48—H48B | 108.3 |
C102—N1—Fe1 | 126.0 (2) | O6—C49—C50 | 107.9 (4) |
C104—N2—C103 | 106.4 (3) | O6—C49—H49A | 110.1 |
C104—N2—Fe1 | 126.9 (2) | C50—C49—H49A | 110.1 |
C103—N2—Fe1 | 126.1 (2) | O6—C49—H49B | 110.1 |
C105—N3—C106 | 106.7 (3) | C50—C49—H49B | 110.1 |
C105—N3—Fe1 | 126.6 (2) | H49A—C49—H49B | 108.4 |
C106—N3—Fe1 | 124.4 (2) | N10—C50—C49 | 112.7 (4) |
C108—N4—C107 | 106.1 (3) | N10—C50—H50A | 109.0 |
C108—N4—Fe1 | 126.1 (2) | C49—C50—H50A | 109.0 |
C107—N4—Fe1 | 125.1 (2) | N10—C50—H50B | 109.0 |
C2—C1—C6 | 118.6 (3) | C49—C50—H50B | 109.0 |
C2—C1—C301 | 120.2 (3) | H50A—C50—H50B | 107.8 |
C6—C1—C301 | 121.0 (3) | N9—C51—C52 | 113.0 (3) |
C3—C2—C1 | 121.6 (3) | N9—C51—H51A | 109.0 |
C3—C2—H2A | 119.2 | C52—C51—H51A | 109.0 |
C1—C2—H2A | 119.2 | N9—C51—H51B | 109.0 |
C2—C3—C4 | 119.3 (4) | C52—C51—H51B | 109.0 |
C2—C3—H3A | 120.4 | H51A—C51—H51B | 107.8 |
C4—C3—H3A | 120.4 | O7—C52—C51 | 109.3 (3) |
C5—C4—C3 | 120.8 (4) | O7—C52—H52A | 109.8 |
C5—C4—H4A | 119.6 | C51—C52—H52A | 109.8 |
C3—C4—H4A | 119.6 | O7—C52—H52B | 109.8 |
C4—C5—C6 | 120.1 (3) | C51—C52—H52B | 109.8 |
C4—C5—H5A | 120.0 | H52A—C52—H52B | 108.3 |
C6—C5—H5A | 120.0 | O7—C53—C54 | 110.0 (3) |
C5—C6—N5 | 123.1 (3) | O7—C53—H53A | 109.7 |
C5—C6—C1 | 119.7 (3) | C54—C53—H53A | 109.7 |
N5—C6—C1 | 117.2 (3) | O7—C53—H53B | 109.7 |
C8—C7—C12 | 118.7 (3) | C54—C53—H53B | 109.7 |
C8—C7—C302 | 119.8 (3) | H53A—C53—H53B | 108.2 |
C12—C7—C302 | 121.4 (3) | O8—C54—C53 | 109.6 (3) |
C9—C8—C7 | 121.1 (4) | O8—C54—H54A | 109.8 |
C9—C8—H8A | 119.5 | C53—C54—H54A | 109.8 |
C7—C8—H8A | 119.5 | O8—C54—H54B | 109.8 |
C10—C9—C8 | 119.4 (4) | C53—C54—H54B | 109.8 |
C10—C9—H9A | 120.3 | H54A—C54—H54B | 108.2 |
C8—C9—H9A | 120.3 | O8—C55—C56 | 109.2 (4) |
C9—C10—C11 | 121.0 (3) | O8—C55—H55A | 109.8 |
C9—C10—H10A | 119.5 | C56—C55—H55A | 109.8 |
C11—C10—H10A | 119.5 | O8—C55—H55B | 109.8 |
C10—C11—C12 | 119.8 (3) | C56—C55—H55B | 109.8 |
C10—C11—H11A | 120.1 | H55A—C55—H55B | 108.3 |
C12—C11—H11A | 120.1 | N10—C56—C55 | 113.7 (3) |
C11—C12—C7 | 120.0 (3) | N10—C56—H56A | 108.8 |
C11—C12—N6 | 122.9 (3) | C55—C56—H56A | 108.8 |
C7—C12—N6 | 117.1 (3) | N10—C56—H56B | 108.8 |
C14—C13—C18 | 118.3 (4) | C55—C56—H56B | 108.8 |
C14—C13—C303 | 121.0 (3) | H56A—C56—H56B | 107.7 |
C18—C13—C303 | 120.7 (3) | N9—C57—C58 | 114.0 (3) |
C15—C14—C13 | 121.5 (4) | N9—C57—H57A | 108.7 |
C15—C14—H14A | 119.3 | C58—C57—H57A | 108.7 |
C13—C14—H14A | 119.3 | N9—C57—H57B | 108.7 |
C16—C15—C14 | 119.1 (4) | C58—C57—H57B | 108.7 |
C16—C15—H15A | 120.5 | H57A—C57—H57B | 107.6 |
C14—C15—H15A | 120.5 | O9—C58—C57 | 109.3 (4) |
C15—C16—C17 | 121.3 (4) | O9—C58—H58A | 109.8 |
C15—C16—H16A | 119.3 | C57—C58—H58A | 109.8 |
C17—C16—H16A | 119.3 | O9—C58—H58B | 109.8 |
C16—C17—C18 | 119.7 (4) | C57—C58—H58B | 109.8 |
C16—C17—H17A | 120.2 | H58A—C58—H58B | 108.3 |
C18—C17—H17A | 120.2 | C60—C59—O9 | 111.2 (5) |
C17—C18—C13 | 120.1 (4) | C60—C59—H59A | 109.4 |
C17—C18—N7 | 124.2 (4) | O9—C59—H59A | 109.4 |
C13—C18—N7 | 115.7 (3) | C60—C59—H59B | 109.4 |
C20—C19—C24 | 118.6 (3) | O9—C59—H59B | 109.4 |
C20—C19—C304 | 121.0 (3) | H59A—C59—H59B | 108.0 |
C24—C19—C304 | 120.3 (3) | C59—C60—O10 | 111.1 (5) |
C19—C20—C21 | 121.8 (3) | C59—C60—H60A | 109.4 |
C19—C20—H20A | 119.1 | O10—C60—H60A | 109.4 |
C21—C20—H20A | 119.1 | C59—C60—H60B | 109.4 |
C22—C21—C20 | 119.0 (4) | O10—C60—H60B | 109.4 |
C22—C21—H21A | 120.5 | H60A—C60—H60B | 108.0 |
C20—C21—H21A | 120.5 | O10—C61—C62 | 108.2 (4) |
C21—C22—C23 | 120.9 (3) | O10—C61—H61A | 110.1 |
C21—C22—H22A | 119.6 | C62—C61—H61A | 110.1 |
C23—C22—H22A | 119.6 | O10—C61—H61B | 110.1 |
C22—C23—C24 | 120.0 (3) | C62—C61—H61B | 110.1 |
C22—C23—H23A | 120.0 | H61A—C61—H61B | 108.4 |
C24—C23—H23A | 120.0 | N10—C62—C61 | 114.3 (4) |
C23—C24—C19 | 119.8 (3) | N10—C62—H62A | 108.7 |
C23—C24—N8 | 122.3 (3) | C61—C62—H62A | 108.7 |
C19—C24—N8 | 117.9 (3) | N10—C62—H62B | 108.7 |
O1—C25—N5 | 121.4 (4) | C61—C62—H62B | 108.7 |
O1—C25—C26 | 123.4 (3) | H62A—C62—H62B | 107.6 |
N5—C25—C26 | 115.1 (3) | C51—N9—C45 | 110.7 (3) |
C27—C26—C25 | 113.1 (3) | C51—N9—C57 | 109.8 (3) |
C27—C26—C29 | 109.4 (3) | C45—N9—C57 | 109.9 (3) |
C25—C26—C29 | 108.2 (3) | C51—N9—K1 | 109.6 (2) |
C27—C26—C28 | 110.2 (4) | C45—N9—K1 | 108.1 (2) |
C25—C26—C28 | 106.9 (3) | C57—N9—K1 | 108.7 (2) |
C29—C26—C28 | 109.0 (3) | C62—N10—C56 | 110.4 (3) |
C26—C27—H27A | 109.5 | C62—N10—C50 | 110.9 (4) |
C26—C27—H27B | 109.5 | C56—N10—C50 | 109.4 (4) |
H27A—C27—H27B | 109.5 | C62—N10—K1 | 108.9 (3) |
C26—C27—H27C | 109.5 | C56—N10—K1 | 108.4 (2) |
H27A—C27—H27C | 109.5 | C50—N10—K1 | 108.8 (3) |
H27B—C27—H27C | 109.5 | C46—O5—C47 | 112.2 (3) |
C26—C28—H28A | 109.5 | C46—O5—K1 | 117.5 (2) |
C26—C28—H28B | 109.5 | C47—O5—K1 | 111.3 (2) |
H28A—C28—H28B | 109.5 | C48—O6—C49 | 110.7 (3) |
C26—C28—H28C | 109.5 | C48—O6—K1 | 115.0 (2) |
H28A—C28—H28C | 109.5 | C49—O6—K1 | 114.8 (2) |
H28B—C28—H28C | 109.5 | C52—O7—C53 | 111.4 (3) |
C26—C29—H29A | 109.5 | C52—O7—K1 | 115.5 (2) |
C26—C29—H29B | 109.5 | C53—O7—K1 | 112.2 (2) |
H29A—C29—H29B | 109.5 | C54—O8—C55 | 112.4 (3) |
C26—C29—H29C | 109.5 | C54—O8—K1 | 112.8 (2) |
H29A—C29—H29C | 109.5 | C55—O8—K1 | 120.1 (2) |
H29B—C29—H29C | 109.5 | C58—O9—C59 | 109.2 (4) |
O2—C30—N6 | 122.7 (4) | C58—O9—K1 | 115.2 (2) |
O2—C30—C31 | 122.2 (3) | C59—O9—K1 | 113.1 (3) |
N6—C30—C31 | 115.1 (3) | C61—O10—C60 | 106.9 (4) |
C32A—C31—C33A | 121.8 (9) | C61—O10—K1 | 118.1 (3) |
C32A—C31—C30 | 104.5 (6) | C60—O10—K1 | 112.9 (3) |
C33A—C31—C30 | 108.5 (6) | C2S—C1S—H1SA | 109.5 |
C34—C31—C30 | 110.6 (4) | C2S—C1S—H1SB | 109.5 |
C34—C31—C32 | 111.5 (5) | H1SA—C1S—H1SB | 109.5 |
C30—C31—C32 | 110.4 (4) | C2S—C1S—H1SC | 109.5 |
C34—C31—C33 | 106.7 (5) | H1SA—C1S—H1SC | 109.5 |
C30—C31—C33 | 114.8 (3) | H1SB—C1S—H1SC | 109.5 |
C32—C31—C33 | 102.6 (5) | C3S—C2S—C1S | 111.9 (8) |
C32A—C31—C34A | 113.9 (9) | C3S—C2S—H2SA | 109.2 |
C33A—C31—C34A | 104.3 (7) | C1S—C2S—H2SA | 109.2 |
C30—C31—C34A | 102.0 (5) | C3S—C2S—H2SB | 109.2 |
C31—C32—H32A | 109.5 | C1S—C2S—H2SB | 109.2 |
C31—C32—H32B | 109.5 | H2SA—C2S—H2SB | 107.9 |
H32A—C32—H32B | 109.5 | C2S—C3S—C4S | 120.5 (8) |
C31—C32—H32C | 109.5 | C2S—C3S—H3SA | 107.2 |
H32A—C32—H32C | 109.5 | C4S—C3S—H3SA | 107.2 |
H32B—C32—H32C | 109.5 | C2S—C3S—H3SB | 107.2 |
C31—C33—H33A | 109.5 | C4S—C3S—H3SB | 107.2 |
C31—C33—H33B | 109.5 | H3SA—C3S—H3SB | 106.8 |
H33A—C33—H33B | 109.5 | C3S—C4S—C5S | 125.0 (7) |
C31—C33—H33C | 109.5 | C3S—C4S—H4S1 | 106.1 |
H33A—C33—H33C | 109.5 | C5S—C4S—H4S1 | 106.1 |
H33B—C33—H33C | 109.5 | C3S—C4S—H4S2 | 106.1 |
C31—C34—H34A | 109.5 | C5S—C4S—H4S2 | 106.1 |
C31—C34—H34B | 109.5 | H4S1—C4S—H4S2 | 106.3 |
H34A—C34—H34B | 109.5 | C6S—C5S—C4S | 120.5 (8) |
C31—C34—H34C | 109.5 | C6S—C5S—H5S1 | 107.2 |
H34A—C34—H34C | 109.5 | C4S—C5S—H5S1 | 107.2 |
H34B—C34—H34C | 109.5 | C6S—C5S—H5S2 | 107.2 |
C31—C32A—H32D | 109.5 | C4S—C5S—H5S2 | 107.2 |
C31—C32A—H32E | 109.5 | H5S1—C5S—H5S2 | 106.8 |
H32D—C32A—H32E | 109.5 | C5S—C6S—H6SA | 109.5 |
C31—C32A—H32F | 109.5 | C5S—C6S—H6SB | 109.5 |
H32D—C32A—H32F | 109.5 | H6SA—C6S—H6SB | 109.5 |
H32E—C32A—H32F | 109.5 | C5S—C6S—H6SC | 109.5 |
C31—C33A—H33D | 109.5 | H6SA—C6S—H6SC | 109.5 |
C31—C33A—H33E | 109.5 | H6SB—C6S—H6SC | 109.5 |
Experimental details
Crystal data | |
Chemical formula | [K(C18H36N2O6)]·[Fe(C64H64N8O4)Cl]·C6H14 |
Mr | 1602.29 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 120 |
a, b, c (Å) | 13.0174 (4), 14.3273 (8), 24.1557 (13) |
α, β, γ (°) | 80.946 (4), 79.029 (4), 87.039 (3) |
V (Å3) | 4366.6 (4) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.31 |
Crystal size (mm) | 0.20 × 0.15 × 0.15 |
Data collection | |
Diffractometer | Agilent Xcalibur Gemini diffractometer with Eos detector |
Absorption correction | Multi-scan (CrysAlis PRO; Agilent, 2011) |
Tmin, Tmax | 0.968, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 35844, 18570, 11295 |
Rint | 0.040 |
(sin θ/λ)max (Å−1) | 0.672 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.069, 0.168, 1.02 |
No. of reflections | 18570 |
No. of parameters | 1029 |
No. of restraints | 108 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.96, −0.39 |
Computer programs: CrysAlis PRO (Agilent, 2011), SHELXS97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010).
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