Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229620010451/lf3118sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229620010451/lf3118Isup2.hkl |
CCDC reference: 2000679
Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL2018 (Sheldrick, 2015b).
(C16H36N)[Fe(C12H6N10)2]·0.5CH4O·2H2O | Z = 2 |
Mr = 930.80 | F(000) = 980 |
Triclinic, P1 | Dx = 1.297 Mg m−3 |
a = 12.5006 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.7609 (10) Å | Cell parameters from 4871 reflections |
c = 15.0775 (16) Å | θ = 3.0–29.0° |
α = 84.538 (8)° | µ = 0.38 mm−1 |
β = 86.265 (7)° | T = 293 K |
γ = 85.919 (7)° | Block, dark-brown |
V = 2384.0 (4) Å3 | 0.23 × 0.19 × 0.11 mm |
Bruker APEXII CCD area-detector diffractometer | 6081 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.034 |
φ and ω scans | θmax = 25.0°, θmin = 3.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −13→14 |
Tmin = 0.613, Tmax = 1.000 | k = −11→15 |
15117 measured reflections | l = −17→17 |
8320 independent reflections |
Refinement on F2 | 7 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.069 | H-atom parameters constrained |
wR(F2) = 0.191 | w = 1/[σ2(Fo2) + (0.0894P)2 + 2.2058P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max < 0.001 |
8320 reflections | Δρmax = 0.91 e Å−3 |
600 parameters | Δρmin = −0.56 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Single crystal of complex 1with suitable dimensions for X-ray diffraction analyses was mounted on a glass rod, and the crystal data was collected on a Bruker APEX2 CCD diffractometer with a Mo Kα sealed tube (λ = 0.71073 Å) at room temperature, using the ω scan mode. The structure was solved by the direct method and expanded employing Fourier difference technique with the SHELXTL-2018/3 program package (Sheldrick, 2015). All the non-hydrogen atoms were refined anisotropically with anisotropic displacement coefficients. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Fe1 | 0.40486 (4) | 0.73515 (4) | 0.23744 (3) | 0.02966 (18) | |
O1 | 0.8768 (3) | 0.4745 (3) | 0.0921 (2) | 0.0743 (11) | |
H1O1 | 0.856672 | 0.534494 | 0.109829 | 0.089* | |
H2O1 | 0.865252 | 0.476914 | 0.036999 | 0.089* | |
O2 | 0.0744 (3) | 0.3622 (3) | 0.1204 (3) | 0.0793 (12) | |
H1O2 | 0.125950 | 0.402755 | 0.114540 | 0.095* | |
H2O2 | 0.016110 | 0.400755 | 0.117820 | 0.095* | |
O3 | 0.0494 (6) | 0.1942 (5) | 1.0249 (6) | 0.069 (2) | 0.5 |
H3 | 0.002221 | 0.193292 | 1.065257 | 0.104* | 0.5 |
N1 | 0.5134 (2) | 0.7571 (3) | 0.10729 (19) | 0.0329 (7) | |
N2 | 0.5527 (2) | 0.6399 (3) | 0.2523 (2) | 0.0337 (7) | |
N3 | 0.3269 (3) | 0.8512 (3) | 0.1293 (2) | 0.0360 (8) | |
N4 | 0.2505 (3) | 0.7926 (3) | 0.2896 (2) | 0.0397 (8) | |
N5 | 0.1951 (3) | 0.7784 (3) | 0.3689 (2) | 0.0523 (10) | |
N6 | 0.1041 (3) | 0.8345 (4) | 0.3639 (3) | 0.0638 (12) | |
N7 | 0.0974 (3) | 0.8884 (4) | 0.2818 (3) | 0.0594 (11) | |
N8 | 0.5927 (3) | 0.5737 (3) | 0.3195 (2) | 0.0393 (8) | |
N9 | 0.6874 (3) | 0.5359 (3) | 0.2934 (2) | 0.0450 (9) | |
N10 | 0.7130 (3) | 0.5754 (3) | 0.2088 (2) | 0.0409 (8) | |
N11 | 0.4779 (2) | 0.8796 (3) | 0.25647 (19) | 0.0336 (7) | |
N12 | 0.5086 (3) | 0.9617 (3) | 0.2005 (2) | 0.0442 (9) | |
N13 | 0.5487 (3) | 1.0287 (3) | 0.2482 (2) | 0.0473 (9) | |
N14 | 0.5456 (3) | 0.9920 (3) | 0.3353 (2) | 0.0416 (8) | |
N15 | 0.4346 (2) | 0.7405 (3) | 0.38862 (19) | 0.0315 (7) | |
N16 | 0.3474 (2) | 0.5879 (3) | 0.32724 (19) | 0.0314 (7) | |
N17 | 0.3387 (3) | 0.6284 (3) | 0.1558 (2) | 0.0384 (8) | |
N18 | 0.3214 (3) | 0.6341 (3) | 0.0680 (2) | 0.0493 (10) | |
N19 | 0.2693 (3) | 0.5515 (3) | 0.0551 (2) | 0.0551 (10) | |
N20 | 0.2521 (3) | 0.4907 (3) | 0.1324 (2) | 0.0473 (9) | |
N21 | 0.8869 (3) | 0.1925 (3) | 0.3105 (2) | 0.0493 (9) | |
C1 | 0.3007 (3) | 0.5146 (3) | 0.2876 (3) | 0.0355 (9) | |
C2 | 0.4795 (3) | 0.8240 (3) | 0.4127 (2) | 0.0339 (9) | |
C3 | 0.6095 (3) | 0.7033 (3) | 0.1033 (2) | 0.0341 (9) | |
C4 | 0.2282 (3) | 0.8954 (3) | 0.1489 (3) | 0.0409 (10) | |
C5 | 0.6285 (3) | 0.6380 (3) | 0.1865 (2) | 0.0340 (9) | |
C6 | 0.3760 (3) | 0.8756 (3) | 0.0495 (3) | 0.0383 (10) | |
C7 | 0.5021 (3) | 0.8340 (4) | 0.5006 (3) | 0.0440 (10) | |
H7 | 0.531961 | 0.893857 | 0.516282 | 0.053* | |
C8 | 0.6796 (3) | 0.7114 (4) | 0.0285 (3) | 0.0473 (11) | |
H8 | 0.745723 | 0.673065 | 0.026903 | 0.057* | |
C9 | 0.5021 (3) | 0.9011 (3) | 0.3374 (2) | 0.0345 (9) | |
C10 | 0.2955 (3) | 0.5406 (3) | 0.1920 (3) | 0.0382 (9) | |
C11 | 0.3584 (3) | 0.5744 (3) | 0.4150 (3) | 0.0362 (9) | |
C12 | 0.4323 (3) | 0.6655 (4) | 0.5393 (3) | 0.0433 (10) | |
H12 | 0.416532 | 0.610115 | 0.581728 | 0.052* | |
C13 | 0.4092 (3) | 0.6617 (3) | 0.4504 (2) | 0.0350 (9) | |
C14 | 0.4830 (3) | 0.8221 (3) | 0.0366 (2) | 0.0360 (9) | |
C15 | 0.5492 (4) | 0.8341 (4) | −0.0396 (3) | 0.0454 (11) | |
H15 | 0.527649 | 0.879376 | −0.088088 | 0.054* | |
C16 | 0.1885 (3) | 0.8607 (4) | 0.2387 (3) | 0.0437 (10) | |
C17 | 0.3233 (4) | 0.4866 (4) | 0.4666 (3) | 0.0468 (11) | |
H17 | 0.332327 | 0.478060 | 0.527700 | 0.056* | |
C18 | 0.2635 (4) | 0.4250 (4) | 0.3354 (3) | 0.0535 (12) | |
H18 | 0.231436 | 0.374850 | 0.307048 | 0.064* | |
C19 | 0.3276 (4) | 0.9450 (4) | −0.0144 (3) | 0.0496 (11) | |
H19 | 0.362073 | 0.960517 | −0.070200 | 0.059* | |
C20 | 0.6479 (4) | 0.7786 (4) | −0.0436 (3) | 0.0531 (12) | |
H20 | 0.693169 | 0.786453 | −0.094883 | 0.064* | |
C21 | 0.4786 (4) | 0.7522 (4) | 0.5634 (3) | 0.0520 (12) | |
H21 | 0.494080 | 0.755612 | 0.622541 | 0.062* | |
C22 | 0.1766 (4) | 0.9661 (4) | 0.0882 (3) | 0.0563 (12) | |
H22 | 0.108639 | 0.996671 | 0.102481 | 0.068* | |
C23 | 0.2750 (4) | 0.4122 (4) | 0.4258 (3) | 0.0573 (13) | |
H23 | 0.250068 | 0.353055 | 0.459482 | 0.069* | |
C24 | 0.2277 (4) | 0.9903 (4) | 0.0064 (3) | 0.0628 (14) | |
H24 | 0.194209 | 1.037859 | −0.035287 | 0.075* | |
C25 | 0.8226 (3) | 0.2276 (4) | 0.2296 (3) | 0.0484 (11) | |
H25A | 0.856501 | 0.286639 | 0.196554 | 0.058* | |
H25B | 0.827524 | 0.170370 | 0.191234 | 0.058* | |
C26 | 0.7063 (3) | 0.2597 (4) | 0.2475 (3) | 0.0476 (11) | |
H26A | 0.699864 | 0.314271 | 0.288474 | 0.057* | |
H26B | 0.669917 | 0.199571 | 0.275792 | 0.057* | |
C27 | 0.8841 (4) | 0.2799 (5) | 0.3723 (3) | 0.0595 (13) | |
H27A | 0.924359 | 0.254613 | 0.423836 | 0.071* | |
H27B | 0.810191 | 0.295244 | 0.393481 | 0.071* | |
C28 | 1.0010 (3) | 0.1668 (4) | 0.2753 (3) | 0.0555 (12) | |
H28A | 1.000186 | 0.107641 | 0.239479 | 0.067* | |
H28B | 1.023309 | 0.226658 | 0.235708 | 0.067* | |
C29 | 0.6520 (4) | 0.3006 (5) | 0.1628 (3) | 0.0607 (14) | |
H29A | 0.694704 | 0.353994 | 0.130561 | 0.073* | |
H29B | 0.650855 | 0.243004 | 0.125325 | 0.073* | |
C30 | 0.8424 (4) | 0.0966 (5) | 0.3640 (4) | 0.0675 (16) | |
H30A | 0.888745 | 0.075297 | 0.412582 | 0.081* | |
H30B | 0.772259 | 0.117692 | 0.390373 | 0.081* | |
C31 | 0.9293 (4) | 0.3816 (4) | 0.3303 (4) | 0.0651 (14) | |
H31A | 0.998803 | 0.364977 | 0.300643 | 0.078* | |
H31B | 0.882063 | 0.413335 | 0.285149 | 0.078* | |
C32 | 0.5394 (4) | 0.3469 (5) | 0.1776 (4) | 0.0754 (17) | |
H32A | 0.495177 | 0.293600 | 0.206312 | 0.113* | |
H32B | 0.511555 | 0.372871 | 0.121271 | 0.113* | |
H32C | 0.539324 | 0.403931 | 0.214837 | 0.113* | |
C33 | 0.9420 (5) | 0.4607 (6) | 0.3962 (5) | 0.096 (2) | |
H33A | 0.993119 | 0.431050 | 0.438971 | 0.115* | |
H33B | 0.873565 | 0.474174 | 0.428592 | 0.115* | |
C34 | 0.9801 (7) | 0.5638 (6) | 0.3520 (6) | 0.119 (3) | |
H34A | 1.050194 | 0.551740 | 0.323291 | 0.179* | |
H34B | 0.983573 | 0.612643 | 0.396211 | 0.179* | |
H34C | 0.930899 | 0.592604 | 0.308310 | 0.179* | |
C35 | 1.1950 (4) | 0.1345 (5) | 0.2937 (5) | 0.085 (2) | |
H35A | 1.195815 | 0.084402 | 0.249030 | 0.102* | |
H35B | 1.207935 | 0.202999 | 0.262764 | 0.102* | |
C36 | 1.0844 (4) | 0.1404 (5) | 0.3415 (4) | 0.0703 (15) | |
H36A | 1.071473 | 0.073150 | 0.374831 | 0.084* | |
H36B | 1.080673 | 0.193905 | 0.383399 | 0.084* | |
C37 | 0.8311 (4) | 0.0024 (4) | 0.3141 (4) | 0.0731 (16) | |
H37A | 0.898454 | −0.014193 | 0.281062 | 0.088* | |
H37B | 0.776327 | 0.019301 | 0.271363 | 0.088* | |
C38 | 0.8012 (5) | −0.0935 (6) | 0.3755 (5) | 0.098 (2) | |
H38A | 0.858572 | −0.113227 | 0.415448 | 0.118* | |
H38B | 0.736847 | −0.075091 | 0.411730 | 0.118* | |
C39 | 1.2833 (5) | 0.1027 (8) | 0.3534 (6) | 0.130 (3) | |
H39A | 1.286277 | 0.154310 | 0.395362 | 0.196* | |
H39B | 1.350260 | 0.097729 | 0.318579 | 0.196* | |
H39C | 1.270699 | 0.035352 | 0.385030 | 0.196* | |
C40 | 0.7817 (7) | −0.1871 (6) | 0.3260 (8) | 0.142 (4) | |
H40A | 0.729278 | −0.166600 | 0.282727 | 0.213* | |
H40B | 0.755656 | −0.242663 | 0.367497 | 0.213* | |
H40C | 0.847661 | −0.211651 | 0.296202 | 0.213* | |
C41 | 0.0065 (15) | 0.2379 (14) | 0.9386 (11) | 0.168 (8) | 0.5 |
H41A | −0.069271 | 0.229170 | 0.940230 | 0.251* | 0.5 |
H41B | 0.042052 | 0.201293 | 0.891082 | 0.251* | 0.5 |
H41C | 0.018919 | 0.311610 | 0.928596 | 0.251* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0352 (3) | 0.0246 (3) | 0.0297 (3) | −0.0012 (2) | −0.0034 (2) | −0.0045 (2) |
O1 | 0.067 (2) | 0.090 (3) | 0.069 (2) | 0.010 (2) | −0.0059 (18) | −0.030 (2) |
O2 | 0.067 (2) | 0.060 (3) | 0.111 (3) | −0.0179 (19) | 0.002 (2) | −0.007 (2) |
O3 | 0.073 (4) | 0.020 (3) | 0.113 (6) | 0.024 (3) | −0.012 (4) | −0.019 (4) |
N1 | 0.0435 (18) | 0.0249 (18) | 0.0315 (16) | −0.0065 (14) | −0.0065 (13) | −0.0025 (14) |
N2 | 0.0347 (16) | 0.035 (2) | 0.0308 (16) | −0.0029 (14) | −0.0029 (13) | −0.0004 (14) |
N3 | 0.0448 (19) | 0.0267 (19) | 0.0380 (18) | −0.0004 (15) | −0.0080 (14) | −0.0088 (15) |
N4 | 0.0384 (18) | 0.036 (2) | 0.0442 (19) | 0.0012 (15) | −0.0019 (15) | −0.0044 (16) |
N5 | 0.044 (2) | 0.056 (3) | 0.053 (2) | 0.0053 (19) | 0.0113 (17) | −0.0008 (19) |
N6 | 0.050 (2) | 0.067 (3) | 0.069 (3) | 0.009 (2) | 0.017 (2) | −0.004 (2) |
N7 | 0.044 (2) | 0.058 (3) | 0.073 (3) | 0.0083 (19) | 0.0047 (19) | −0.003 (2) |
N8 | 0.0447 (19) | 0.040 (2) | 0.0316 (17) | 0.0062 (16) | −0.0012 (14) | 0.0003 (15) |
N9 | 0.051 (2) | 0.044 (2) | 0.0373 (19) | 0.0098 (17) | −0.0034 (16) | −0.0010 (17) |
N10 | 0.0360 (18) | 0.045 (2) | 0.0394 (19) | 0.0105 (16) | −0.0005 (14) | −0.0056 (17) |
N11 | 0.0391 (17) | 0.0312 (19) | 0.0309 (16) | −0.0037 (14) | −0.0039 (13) | −0.0019 (14) |
N12 | 0.061 (2) | 0.030 (2) | 0.0422 (19) | −0.0105 (17) | −0.0078 (16) | 0.0026 (16) |
N13 | 0.063 (2) | 0.031 (2) | 0.050 (2) | −0.0104 (18) | −0.0089 (17) | −0.0032 (17) |
N14 | 0.050 (2) | 0.033 (2) | 0.044 (2) | −0.0061 (16) | −0.0068 (16) | −0.0084 (16) |
N15 | 0.0329 (16) | 0.0305 (19) | 0.0307 (16) | 0.0013 (14) | −0.0011 (13) | −0.0039 (14) |
N16 | 0.0366 (16) | 0.0267 (18) | 0.0317 (16) | −0.0029 (14) | 0.0017 (13) | −0.0082 (14) |
N17 | 0.0471 (19) | 0.034 (2) | 0.0358 (18) | −0.0073 (16) | −0.0087 (14) | −0.0036 (15) |
N18 | 0.071 (2) | 0.044 (2) | 0.0368 (19) | −0.0136 (19) | −0.0109 (17) | −0.0083 (17) |
N19 | 0.076 (3) | 0.047 (3) | 0.046 (2) | −0.014 (2) | −0.0137 (19) | −0.0135 (19) |
N20 | 0.057 (2) | 0.041 (2) | 0.047 (2) | −0.0121 (18) | −0.0066 (17) | −0.0124 (18) |
N21 | 0.0410 (19) | 0.052 (3) | 0.055 (2) | −0.0033 (17) | 0.0032 (16) | −0.0104 (19) |
C1 | 0.034 (2) | 0.032 (2) | 0.041 (2) | −0.0025 (17) | 0.0005 (16) | −0.0072 (18) |
C2 | 0.0342 (19) | 0.035 (2) | 0.033 (2) | −0.0006 (17) | −0.0030 (15) | −0.0067 (17) |
C3 | 0.039 (2) | 0.033 (2) | 0.0305 (19) | −0.0056 (18) | −0.0023 (16) | −0.0039 (17) |
C4 | 0.048 (2) | 0.030 (2) | 0.046 (2) | 0.0005 (19) | −0.0084 (19) | −0.0078 (19) |
C5 | 0.038 (2) | 0.033 (2) | 0.032 (2) | −0.0040 (17) | −0.0018 (16) | −0.0053 (17) |
C6 | 0.057 (2) | 0.025 (2) | 0.034 (2) | −0.0067 (19) | −0.0107 (18) | −0.0009 (17) |
C7 | 0.049 (2) | 0.049 (3) | 0.036 (2) | −0.005 (2) | −0.0057 (18) | −0.011 (2) |
C8 | 0.047 (2) | 0.051 (3) | 0.042 (2) | −0.002 (2) | 0.0056 (19) | −0.002 (2) |
C9 | 0.036 (2) | 0.034 (2) | 0.035 (2) | −0.0012 (17) | −0.0063 (16) | −0.0056 (18) |
C10 | 0.040 (2) | 0.034 (2) | 0.042 (2) | −0.0049 (18) | −0.0035 (17) | −0.0088 (19) |
C11 | 0.036 (2) | 0.036 (2) | 0.035 (2) | 0.0007 (17) | 0.0028 (16) | 0.0017 (18) |
C12 | 0.049 (2) | 0.048 (3) | 0.030 (2) | 0.000 (2) | 0.0014 (17) | 0.0009 (19) |
C13 | 0.036 (2) | 0.038 (2) | 0.0295 (19) | 0.0044 (17) | 0.0014 (15) | 0.0005 (18) |
C14 | 0.049 (2) | 0.032 (2) | 0.028 (2) | −0.0080 (18) | −0.0067 (17) | −0.0012 (17) |
C15 | 0.064 (3) | 0.039 (3) | 0.033 (2) | −0.009 (2) | −0.0019 (19) | 0.0039 (19) |
C16 | 0.041 (2) | 0.034 (3) | 0.057 (3) | 0.0005 (19) | −0.005 (2) | −0.008 (2) |
C17 | 0.059 (3) | 0.038 (3) | 0.041 (2) | −0.004 (2) | 0.003 (2) | 0.001 (2) |
C18 | 0.066 (3) | 0.036 (3) | 0.060 (3) | −0.017 (2) | −0.003 (2) | 0.000 (2) |
C19 | 0.064 (3) | 0.040 (3) | 0.042 (2) | 0.005 (2) | −0.009 (2) | 0.004 (2) |
C20 | 0.061 (3) | 0.059 (3) | 0.038 (2) | −0.010 (2) | 0.008 (2) | 0.003 (2) |
C21 | 0.060 (3) | 0.070 (4) | 0.028 (2) | −0.010 (2) | −0.0050 (19) | −0.006 (2) |
C22 | 0.056 (3) | 0.045 (3) | 0.067 (3) | 0.015 (2) | −0.016 (2) | −0.003 (2) |
C23 | 0.078 (3) | 0.038 (3) | 0.055 (3) | −0.018 (2) | 0.001 (2) | 0.008 (2) |
C24 | 0.082 (4) | 0.049 (3) | 0.056 (3) | 0.012 (3) | −0.022 (3) | 0.007 (2) |
C25 | 0.051 (2) | 0.050 (3) | 0.046 (2) | −0.008 (2) | 0.0021 (19) | −0.013 (2) |
C26 | 0.052 (3) | 0.042 (3) | 0.049 (3) | −0.004 (2) | −0.003 (2) | −0.008 (2) |
C27 | 0.043 (2) | 0.076 (4) | 0.060 (3) | 0.012 (2) | −0.006 (2) | −0.024 (3) |
C28 | 0.045 (2) | 0.046 (3) | 0.076 (3) | −0.004 (2) | 0.009 (2) | −0.020 (3) |
C29 | 0.067 (3) | 0.066 (4) | 0.053 (3) | −0.011 (3) | −0.013 (2) | −0.008 (3) |
C30 | 0.043 (3) | 0.083 (4) | 0.071 (3) | 0.000 (3) | −0.002 (2) | 0.016 (3) |
C31 | 0.065 (3) | 0.053 (3) | 0.082 (4) | 0.015 (3) | −0.016 (3) | −0.032 (3) |
C32 | 0.075 (4) | 0.077 (4) | 0.079 (4) | 0.005 (3) | −0.033 (3) | −0.020 (3) |
C33 | 0.086 (4) | 0.100 (6) | 0.113 (5) | 0.010 (4) | −0.026 (4) | −0.062 (5) |
C34 | 0.123 (6) | 0.063 (5) | 0.185 (8) | 0.004 (4) | −0.057 (6) | −0.050 (5) |
C35 | 0.051 (3) | 0.071 (4) | 0.141 (6) | 0.003 (3) | −0.007 (3) | −0.046 (4) |
C36 | 0.051 (3) | 0.063 (4) | 0.098 (4) | 0.013 (3) | −0.007 (3) | −0.026 (3) |
C37 | 0.051 (3) | 0.048 (3) | 0.118 (5) | −0.002 (2) | 0.007 (3) | −0.004 (3) |
C38 | 0.054 (3) | 0.077 (5) | 0.155 (7) | −0.001 (3) | −0.009 (4) | 0.032 (5) |
C39 | 0.063 (4) | 0.137 (8) | 0.200 (9) | 0.025 (4) | −0.032 (5) | −0.065 (7) |
C40 | 0.107 (6) | 0.047 (5) | 0.265 (12) | −0.011 (4) | 0.033 (7) | −0.004 (6) |
C41 | 0.164 (13) | 0.155 (14) | 0.217 (15) | −0.103 (11) | −0.017 (11) | −0.113 (12) |
Fe1—N4 | 2.143 (3) | C15—C20 | 1.379 (7) |
Fe1—N2 | 2.151 (3) | C15—H15 | 0.9300 |
Fe1—N17 | 2.161 (3) | C17—C23 | 1.373 (6) |
Fe1—N11 | 2.166 (3) | C17—H17 | 0.9300 |
Fe1—N3 | 2.312 (3) | C18—C23 | 1.373 (6) |
Fe1—N1 | 2.318 (3) | C18—H18 | 0.9300 |
Fe1—N16 | 2.337 (3) | C19—C24 | 1.368 (7) |
Fe1—N15 | 2.341 (3) | C19—H19 | 0.9300 |
O1—H1O1 | 0.8501 | C20—H20 | 0.9300 |
O1—H2O1 | 0.8500 | C21—H21 | 0.9300 |
O2—H1O2 | 0.8500 | C22—C24 | 1.370 (7) |
O2—H2O2 | 0.8500 | C22—H22 | 0.9300 |
O3—C41 | 1.484 (15) | C23—H23 | 0.9300 |
O3—H3 | 0.8200 | C24—H24 | 0.9300 |
N1—C3 | 1.341 (5) | C25—C26 | 1.497 (6) |
N1—C14 | 1.345 (5) | C25—H25A | 0.9700 |
N2—C5 | 1.326 (5) | C25—H25B | 0.9700 |
N2—N8 | 1.355 (4) | C26—C29 | 1.516 (6) |
N3—C6 | 1.335 (5) | C26—H26A | 0.9700 |
N3—C4 | 1.346 (5) | C26—H26B | 0.9700 |
N4—C16 | 1.341 (5) | C27—C31 | 1.519 (8) |
N4—N5 | 1.345 (5) | C27—H27A | 0.9700 |
N5—N6 | 1.303 (5) | C27—H27B | 0.9700 |
N6—N7 | 1.362 (6) | C28—C36 | 1.490 (7) |
N7—C16 | 1.317 (6) | C28—H28A | 0.9700 |
N8—N9 | 1.297 (5) | C28—H28B | 0.9700 |
N9—N10 | 1.353 (5) | C29—C32 | 1.498 (8) |
N10—C5 | 1.321 (5) | C29—H29A | 0.9700 |
N11—C9 | 1.334 (5) | C29—H29B | 0.9700 |
N11—N12 | 1.342 (4) | C30—C37 | 1.497 (8) |
N12—N13 | 1.314 (5) | C30—H30A | 0.9700 |
N13—N14 | 1.351 (5) | C30—H30B | 0.9700 |
N14—C9 | 1.312 (5) | C31—C33 | 1.505 (8) |
N15—C2 | 1.330 (5) | C31—H31A | 0.9700 |
N15—C13 | 1.345 (5) | C31—H31B | 0.9700 |
N16—C11 | 1.332 (5) | C32—H32A | 0.9600 |
N16—C1 | 1.343 (5) | C32—H32B | 0.9600 |
N17—C10 | 1.333 (5) | C32—H32C | 0.9600 |
N17—N18 | 1.349 (4) | C33—C34 | 1.512 (10) |
N18—N19 | 1.315 (5) | C33—H33A | 0.9700 |
N19—N20 | 1.352 (5) | C33—H33B | 0.9700 |
N20—C10 | 1.316 (5) | C34—H34A | 0.9600 |
N21—C28 | 1.513 (6) | C34—H34B | 0.9600 |
N21—C27 | 1.517 (6) | C34—H34C | 0.9600 |
N21—C30 | 1.519 (6) | C35—C39 | 1.481 (9) |
N21—C25 | 1.519 (5) | C35—C36 | 1.517 (7) |
C1—C18 | 1.385 (6) | C35—H35A | 0.9700 |
C1—C10 | 1.452 (5) | C35—H35B | 0.9700 |
C2—C7 | 1.392 (5) | C36—H36A | 0.9700 |
C2—C9 | 1.457 (5) | C36—H36B | 0.9700 |
C3—C8 | 1.383 (6) | C37—C38 | 1.517 (8) |
C3—C5 | 1.462 (5) | C37—H37A | 0.9700 |
C4—C22 | 1.380 (6) | C37—H37B | 0.9700 |
C4—C16 | 1.452 (6) | C38—C40 | 1.510 (12) |
C6—C19 | 1.385 (6) | C38—H38A | 0.9700 |
C6—C14 | 1.467 (6) | C38—H38B | 0.9700 |
C7—C21 | 1.376 (6) | C39—H39A | 0.9600 |
C7—H7 | 0.9300 | C39—H39B | 0.9600 |
C8—C20 | 1.380 (6) | C39—H39C | 0.9600 |
C8—H8 | 0.9300 | C40—H40A | 0.9600 |
C11—C17 | 1.384 (6) | C40—H40B | 0.9600 |
C11—C13 | 1.479 (6) | C40—H40C | 0.9600 |
C12—C21 | 1.372 (6) | C41—H41A | 0.9600 |
C12—C13 | 1.396 (5) | C41—H41B | 0.9600 |
C12—H12 | 0.9300 | C41—H41C | 0.9600 |
C14—C15 | 1.374 (6) | ||
N4—Fe1—N2 | 150.92 (12) | C23—C18—C1 | 118.3 (4) |
N4—Fe1—N17 | 93.73 (13) | C23—C18—H18 | 120.8 |
N2—Fe1—N17 | 93.74 (13) | C1—C18—H18 | 120.8 |
N4—Fe1—N11 | 92.76 (13) | C24—C19—C6 | 118.4 (4) |
N2—Fe1—N11 | 93.34 (12) | C24—C19—H19 | 120.8 |
N17—Fe1—N11 | 152.73 (12) | C6—C19—H19 | 120.8 |
N4—Fe1—N3 | 71.40 (12) | C15—C20—C8 | 120.0 (4) |
N2—Fe1—N3 | 137.68 (12) | C15—C20—H20 | 120.0 |
N17—Fe1—N3 | 78.35 (12) | C8—C20—H20 | 120.0 |
N11—Fe1—N3 | 78.71 (11) | C12—C21—C7 | 120.4 (4) |
N4—Fe1—N1 | 138.59 (12) | C12—C21—H21 | 119.8 |
N2—Fe1—N1 | 70.48 (11) | C7—C21—H21 | 119.8 |
N17—Fe1—N1 | 78.68 (11) | C24—C22—C4 | 118.5 (5) |
N11—Fe1—N1 | 78.96 (11) | C24—C22—H22 | 120.8 |
N3—Fe1—N1 | 67.20 (12) | C4—C22—H22 | 120.8 |
N4—Fe1—N16 | 77.99 (12) | C17—C23—C18 | 120.1 (4) |
N2—Fe1—N16 | 78.17 (11) | C17—C23—H23 | 119.9 |
N17—Fe1—N16 | 70.38 (11) | C18—C23—H23 | 119.9 |
N11—Fe1—N16 | 136.89 (11) | C19—C24—C22 | 120.6 (4) |
N3—Fe1—N16 | 134.17 (11) | C19—C24—H24 | 119.7 |
N1—Fe1—N16 | 133.88 (11) | C22—C24—H24 | 119.7 |
N4—Fe1—N15 | 78.12 (11) | C26—C25—N21 | 116.6 (4) |
N2—Fe1—N15 | 77.30 (11) | C26—C25—H25A | 108.1 |
N17—Fe1—N15 | 137.06 (11) | N21—C25—H25A | 108.1 |
N11—Fe1—N15 | 70.21 (11) | C26—C25—H25B | 108.1 |
N3—Fe1—N15 | 134.86 (12) | N21—C25—H25B | 108.1 |
N1—Fe1—N15 | 133.47 (10) | H25A—C25—H25B | 107.3 |
N16—Fe1—N15 | 66.68 (10) | C25—C26—C29 | 112.2 (4) |
H1O1—O1—H2O1 | 107.7 | C25—C26—H26A | 109.2 |
H1O2—O2—H2O2 | 107.7 | C29—C26—H26A | 109.2 |
C41—O3—H3 | 111.3 | C25—C26—H26B | 109.2 |
C3—N1—C14 | 119.6 (3) | C29—C26—H26B | 109.2 |
C3—N1—Fe1 | 118.5 (2) | H26A—C26—H26B | 107.9 |
C14—N1—Fe1 | 122.0 (3) | N21—C27—C31 | 114.7 (4) |
C5—N2—N8 | 104.9 (3) | N21—C27—H27A | 108.6 |
C5—N2—Fe1 | 121.3 (2) | C31—C27—H27A | 108.6 |
N8—N2—Fe1 | 133.8 (2) | N21—C27—H27B | 108.6 |
C6—N3—C4 | 119.6 (3) | C31—C27—H27B | 108.6 |
C6—N3—Fe1 | 122.6 (3) | H27A—C27—H27B | 107.6 |
C4—N3—Fe1 | 117.8 (3) | C36—C28—N21 | 117.8 (4) |
C16—N4—N5 | 105.6 (3) | C36—C28—H28A | 107.9 |
C16—N4—Fe1 | 120.0 (3) | N21—C28—H28A | 107.9 |
N5—N4—Fe1 | 134.4 (3) | C36—C28—H28B | 107.9 |
N6—N5—N4 | 108.1 (4) | N21—C28—H28B | 107.9 |
N5—N6—N7 | 110.6 (4) | H28A—C28—H28B | 107.2 |
C16—N7—N6 | 104.0 (4) | C32—C29—C26 | 114.6 (4) |
N9—N8—N2 | 108.6 (3) | C32—C29—H29A | 108.6 |
N8—N9—N10 | 110.1 (3) | C26—C29—H29A | 108.6 |
C5—N10—N9 | 104.3 (3) | C32—C29—H29B | 108.6 |
C9—N11—N12 | 105.7 (3) | C26—C29—H29B | 108.6 |
C9—N11—Fe1 | 121.0 (2) | H29A—C29—H29B | 107.6 |
N12—N11—Fe1 | 133.3 (2) | C37—C30—N21 | 116.6 (5) |
N13—N12—N11 | 107.7 (3) | C37—C30—H30A | 108.1 |
N12—N13—N14 | 110.5 (3) | N21—C30—H30A | 108.1 |
C9—N14—N13 | 104.2 (3) | C37—C30—H30B | 108.1 |
C2—N15—C13 | 119.8 (3) | N21—C30—H30B | 108.1 |
C2—N15—Fe1 | 118.1 (2) | H30A—C30—H30B | 107.3 |
C13—N15—Fe1 | 122.1 (2) | C33—C31—C27 | 113.6 (5) |
C11—N16—C1 | 119.3 (3) | C33—C31—H31A | 108.8 |
C11—N16—Fe1 | 123.0 (2) | C27—C31—H31A | 108.8 |
C1—N16—Fe1 | 117.7 (2) | C33—C31—H31B | 108.8 |
C10—N17—N18 | 105.8 (3) | C27—C31—H31B | 108.8 |
C10—N17—Fe1 | 121.2 (3) | H31A—C31—H31B | 107.7 |
N18—N17—Fe1 | 132.7 (3) | C29—C32—H32A | 109.5 |
N19—N18—N17 | 107.2 (3) | C29—C32—H32B | 109.5 |
N18—N19—N20 | 110.9 (3) | H32A—C32—H32B | 109.5 |
C10—N20—N19 | 104.0 (3) | C29—C32—H32C | 109.5 |
C28—N21—C27 | 110.3 (3) | H32A—C32—H32C | 109.5 |
C28—N21—C30 | 110.3 (4) | H32B—C32—H32C | 109.5 |
C27—N21—C30 | 107.5 (4) | C31—C33—C34 | 112.6 (6) |
C28—N21—C25 | 106.4 (3) | C31—C33—H33A | 109.1 |
C27—N21—C25 | 110.6 (4) | C34—C33—H33A | 109.1 |
C30—N21—C25 | 111.7 (3) | C31—C33—H33B | 109.1 |
N16—C1—C18 | 121.8 (4) | C34—C33—H33B | 109.1 |
N16—C1—C10 | 112.5 (3) | H33A—C33—H33B | 107.8 |
C18—C1—C10 | 125.7 (4) | C33—C34—H34A | 109.5 |
N15—C2—C7 | 122.6 (4) | C33—C34—H34B | 109.5 |
N15—C2—C9 | 112.4 (3) | H34A—C34—H34B | 109.5 |
C7—C2—C9 | 124.9 (4) | C33—C34—H34C | 109.5 |
N1—C3—C8 | 122.5 (4) | H34A—C34—H34C | 109.5 |
N1—C3—C5 | 111.5 (3) | H34B—C34—H34C | 109.5 |
C8—C3—C5 | 126.0 (4) | C39—C35—C36 | 113.9 (6) |
N3—C4—C22 | 121.4 (4) | C39—C35—H35A | 108.8 |
N3—C4—C16 | 111.7 (4) | C36—C35—H35A | 108.8 |
C22—C4—C16 | 126.9 (4) | C39—C35—H35B | 108.8 |
N10—C5—N2 | 112.1 (3) | C36—C35—H35B | 108.8 |
N10—C5—C3 | 129.6 (4) | H35A—C35—H35B | 107.7 |
N2—C5—C3 | 118.3 (3) | C28—C36—C35 | 109.8 (5) |
N3—C6—C19 | 121.6 (4) | C28—C36—H36A | 109.7 |
N3—C6—C14 | 114.2 (3) | C35—C36—H36A | 109.7 |
C19—C6—C14 | 124.3 (4) | C28—C36—H36B | 109.7 |
C21—C7—C2 | 117.6 (4) | C35—C36—H36B | 109.7 |
C21—C7—H7 | 121.2 | H36A—C36—H36B | 108.2 |
C2—C7—H7 | 121.2 | C30—C37—C38 | 112.3 (6) |
C20—C8—C3 | 117.5 (4) | C30—C37—H37A | 109.1 |
C20—C8—H8 | 121.2 | C38—C37—H37A | 109.1 |
C3—C8—H8 | 121.2 | C30—C37—H37B | 109.1 |
N14—C9—N11 | 112.0 (3) | C38—C37—H37B | 109.1 |
N14—C9—C2 | 129.8 (3) | H37A—C37—H37B | 107.9 |
N11—C9—C2 | 118.2 (3) | C40—C38—C37 | 113.1 (7) |
N20—C10—N17 | 112.0 (3) | C40—C38—H38A | 109.0 |
N20—C10—C1 | 129.8 (4) | C37—C38—H38A | 109.0 |
N17—C10—C1 | 118.2 (3) | C40—C38—H38B | 109.0 |
N16—C11—C17 | 121.8 (4) | C37—C38—H38B | 109.0 |
N16—C11—C13 | 113.8 (3) | H38A—C38—H38B | 107.8 |
C17—C11—C13 | 124.3 (4) | C35—C39—H39A | 109.5 |
C21—C12—C13 | 119.1 (4) | C35—C39—H39B | 109.5 |
C21—C12—H12 | 120.4 | H39A—C39—H39B | 109.5 |
C13—C12—H12 | 120.4 | C35—C39—H39C | 109.5 |
N15—C13—C12 | 120.5 (4) | H39A—C39—H39C | 109.5 |
N15—C13—C11 | 114.3 (3) | H39B—C39—H39C | 109.5 |
C12—C13—C11 | 125.2 (4) | C38—C40—H40A | 109.5 |
N1—C14—C15 | 120.7 (4) | C38—C40—H40B | 109.5 |
N1—C14—C6 | 114.1 (3) | H40A—C40—H40B | 109.5 |
C15—C14—C6 | 125.2 (4) | C38—C40—H40C | 109.5 |
C14—C15—C20 | 119.6 (4) | H40A—C40—H40C | 109.5 |
C14—C15—H15 | 120.2 | H40B—C40—H40C | 109.5 |
C20—C15—H15 | 120.2 | O3—C41—H41A | 109.5 |
N7—C16—N4 | 111.7 (4) | O3—C41—H41B | 109.5 |
N7—C16—C4 | 129.2 (4) | H41A—C41—H41B | 109.5 |
N4—C16—C4 | 119.0 (4) | O3—C41—H41C | 109.5 |
C23—C17—C11 | 118.6 (4) | H41A—C41—H41C | 109.5 |
C23—C17—H17 | 120.7 | H41B—C41—H41C | 109.5 |
C11—C17—H17 | 120.7 | ||
C16—N4—N5—N6 | 1.0 (5) | C1—N16—C11—C17 | 0.2 (6) |
Fe1—N4—N5—N6 | 179.1 (3) | Fe1—N16—C11—C17 | 179.8 (3) |
N4—N5—N6—N7 | −0.9 (5) | C1—N16—C11—C13 | −179.0 (3) |
N5—N6—N7—C16 | 0.4 (6) | Fe1—N16—C11—C13 | 0.6 (5) |
C5—N2—N8—N9 | 0.2 (4) | C2—N15—C13—C12 | −1.7 (6) |
Fe1—N2—N8—N9 | −179.8 (3) | Fe1—N15—C13—C12 | 177.3 (3) |
N2—N8—N9—N10 | 0.0 (5) | C2—N15—C13—C11 | 179.1 (3) |
N8—N9—N10—C5 | −0.2 (4) | Fe1—N15—C13—C11 | −1.9 (4) |
C9—N11—N12—N13 | −0.3 (4) | C21—C12—C13—N15 | 1.7 (6) |
Fe1—N11—N12—N13 | 180.0 (3) | C21—C12—C13—C11 | −179.2 (4) |
N11—N12—N13—N14 | 0.3 (5) | N16—C11—C13—N15 | 0.8 (5) |
N12—N13—N14—C9 | −0.1 (5) | C17—C11—C13—N15 | −178.4 (4) |
C10—N17—N18—N19 | 0.2 (5) | N16—C11—C13—C12 | −178.3 (4) |
Fe1—N17—N18—N19 | −173.9 (3) | C17—C11—C13—C12 | 2.5 (7) |
N17—N18—N19—N20 | −0.3 (5) | C3—N1—C14—C15 | −0.1 (5) |
N18—N19—N20—C10 | 0.3 (5) | Fe1—N1—C14—C15 | 179.6 (3) |
C11—N16—C1—C18 | 0.0 (6) | C3—N1—C14—C6 | 179.7 (3) |
Fe1—N16—C1—C18 | −179.6 (3) | Fe1—N1—C14—C6 | −0.6 (4) |
C11—N16—C1—C10 | −179.6 (3) | N3—C6—C14—N1 | 0.2 (5) |
Fe1—N16—C1—C10 | 0.8 (4) | C19—C6—C14—N1 | −179.2 (4) |
C13—N15—C2—C7 | 0.0 (6) | N3—C6—C14—C15 | −180.0 (4) |
Fe1—N15—C2—C7 | −179.0 (3) | C19—C6—C14—C15 | 0.6 (7) |
C13—N15—C2—C9 | 179.6 (3) | N1—C14—C15—C20 | 0.2 (6) |
Fe1—N15—C2—C9 | 0.6 (4) | C6—C14—C15—C20 | −179.6 (4) |
C14—N1—C3—C8 | −0.3 (6) | N6—N7—C16—N4 | 0.2 (5) |
Fe1—N1—C3—C8 | −180.0 (3) | N6—N7—C16—C4 | −178.1 (4) |
C14—N1—C3—C5 | 179.4 (3) | N5—N4—C16—N7 | −0.8 (5) |
Fe1—N1—C3—C5 | −0.3 (4) | Fe1—N4—C16—N7 | −179.2 (3) |
C6—N3—C4—C22 | −0.4 (6) | N5—N4—C16—C4 | 177.8 (4) |
Fe1—N3—C4—C22 | 179.4 (3) | Fe1—N4—C16—C4 | −0.7 (5) |
C6—N3—C4—C16 | −179.2 (3) | N3—C4—C16—N7 | 178.2 (4) |
Fe1—N3—C4—C16 | 0.6 (4) | C22—C4—C16—N7 | −0.5 (8) |
N9—N10—C5—N2 | 0.3 (4) | N3—C4—C16—N4 | 0.0 (5) |
N9—N10—C5—C3 | 179.4 (4) | C22—C4—C16—N4 | −178.7 (4) |
N8—N2—C5—N10 | −0.3 (4) | N16—C11—C17—C23 | −0.7 (7) |
Fe1—N2—C5—N10 | 179.7 (3) | C13—C11—C17—C23 | 178.5 (4) |
N8—N2—C5—C3 | −179.5 (3) | N16—C1—C18—C23 | 0.1 (7) |
Fe1—N2—C5—C3 | 0.5 (5) | C10—C1—C18—C23 | 179.7 (4) |
N1—C3—C5—N10 | −179.1 (4) | N3—C6—C19—C24 | 1.1 (7) |
C8—C3—C5—N10 | 0.6 (7) | C14—C6—C19—C24 | −179.5 (4) |
N1—C3—C5—N2 | −0.1 (5) | C14—C15—C20—C8 | 0.1 (7) |
C8—C3—C5—N2 | 179.6 (4) | C3—C8—C20—C15 | −0.4 (7) |
C4—N3—C6—C19 | −0.5 (6) | C13—C12—C21—C7 | −0.1 (7) |
Fe1—N3—C6—C19 | 179.7 (3) | C2—C7—C21—C12 | −1.4 (7) |
C4—N3—C6—C14 | −179.9 (3) | N3—C4—C22—C24 | 0.5 (7) |
Fe1—N3—C6—C14 | 0.3 (4) | C16—C4—C22—C24 | 179.2 (4) |
N15—C2—C7—C21 | 1.5 (6) | C11—C17—C23—C18 | 0.8 (8) |
C9—C2—C7—C21 | −178.0 (4) | C1—C18—C23—C17 | −0.6 (8) |
N1—C3—C8—C20 | 0.5 (6) | C6—C19—C24—C22 | −0.9 (8) |
C5—C3—C8—C20 | −179.1 (4) | C4—C22—C24—C19 | 0.1 (8) |
N13—N14—C9—N11 | −0.1 (5) | C28—N21—C25—C26 | −178.9 (4) |
N13—N14—C9—C2 | 178.9 (4) | C27—N21—C25—C26 | −59.0 (5) |
N12—N11—C9—N14 | 0.3 (5) | C30—N21—C25—C26 | 60.6 (5) |
Fe1—N11—C9—N14 | −180.0 (3) | N21—C25—C26—C29 | 175.9 (4) |
N12—N11—C9—C2 | −178.8 (3) | C28—N21—C27—C31 | 57.9 (5) |
Fe1—N11—C9—C2 | 0.9 (5) | C30—N21—C27—C31 | 178.2 (4) |
N15—C2—C9—N14 | −179.9 (4) | C25—N21—C27—C31 | −59.6 (5) |
C7—C2—C9—N14 | −0.3 (7) | C27—N21—C28—C36 | 53.9 (6) |
N15—C2—C9—N11 | −1.0 (5) | C30—N21—C28—C36 | −64.7 (6) |
C7—C2—C9—N11 | 178.6 (4) | C25—N21—C28—C36 | 173.9 (4) |
N19—N20—C10—N17 | −0.2 (5) | C25—C26—C29—C32 | −172.5 (4) |
N19—N20—C10—C1 | 178.8 (4) | C28—N21—C30—C37 | −63.5 (5) |
N18—N17—C10—N20 | 0.0 (5) | C27—N21—C30—C37 | 176.2 (4) |
Fe1—N17—C10—N20 | 174.9 (3) | C25—N21—C30—C37 | 54.7 (6) |
N18—N17—C10—C1 | −179.1 (4) | N21—C27—C31—C33 | −170.7 (4) |
Fe1—N17—C10—C1 | −4.2 (5) | C27—C31—C33—C34 | −176.2 (5) |
N16—C1—C10—N20 | −176.9 (4) | N21—C28—C36—C35 | −170.9 (4) |
C18—C1—C10—N20 | 3.5 (8) | C39—C35—C36—C28 | −176.7 (6) |
N16—C1—C10—N17 | 2.0 (5) | N21—C30—C37—C38 | 171.9 (4) |
C18—C1—C10—N17 | −177.6 (4) | C30—C37—C38—C40 | 175.9 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
C37—H37A···N7i | 0.97 | 2.70 | 3.558 (7) | 148 |
C28—H28B···O2ii | 0.97 | 2.42 | 3.385 (6) | 172 |
C19—H19···N12iii | 0.93 | 2.63 | 3.528 (6) | 163 |
C17—H17···N9iv | 0.93 | 2.68 | 3.597 (5) | 168 |
C17—H17···N8iv | 0.93 | 2.55 | 3.456 (5) | 163 |
C15—H15···N12iii | 0.93 | 2.55 | 3.458 (5) | 165 |
C12—H12···N8iv | 0.93 | 2.66 | 3.572 (5) | 166 |
O2—H2O2···O1v | 0.85 | 1.96 | 2.802 (5) | 169 |
O2—H1O2···N20 | 0.85 | 2.04 | 2.878 (5) | 166 |
O1—H2O1···N19vi | 0.85 | 2.32 | 3.021 (5) | 140 |
O1—H1O1···N10 | 0.85 | 2.32 | 2.921 (5) | 128 |
O1—H1O1···N10 | 0.85 | 2.32 | 2.921 (5) | 128 |
O1—H2O1···N19vi | 0.85 | 2.32 | 3.021 (5) | 140 |
O2—H1O2···N20 | 0.85 | 2.04 | 2.878 (5) | 166 |
O2—H2O2···O1v | 0.85 | 1.96 | 2.802 (5) | 169 |
C12—H12···N8iv | 0.93 | 2.66 | 3.572 (5) | 166 |
C15—H15···N12iii | 0.93 | 2.55 | 3.458 (5) | 165 |
C17—H17···N8iv | 0.93 | 2.55 | 3.456 (5) | 163 |
C17—H17···N9iv | 0.93 | 2.68 | 3.597 (5) | 168 |
C19—H19···N12iii | 0.93 | 2.63 | 3.528 (6) | 163 |
C28—H28B···O2ii | 0.97 | 2.42 | 3.385 (6) | 172 |
C37—H37A···N7i | 0.97 | 2.70 | 3.558 (7) | 148 |
O1—H1O1···N10 | 0.85 | 2.32 | 2.921 (5) | 128 |
O1—H2O1···N19vi | 0.85 | 2.32 | 3.021 (5) | 140 |
O2—H1O2···N20 | 0.85 | 2.04 | 2.878 (5) | 166 |
O2—H2O2···O1v | 0.85 | 1.96 | 2.802 (5) | 169 |
C12—H12···N8iv | 0.93 | 2.66 | 3.572 (5) | 166 |
C15—H15···N12iii | 0.93 | 2.55 | 3.458 (5) | 165 |
C17—H17···N8iv | 0.93 | 2.55 | 3.456 (5) | 163 |
C17—H17···N9iv | 0.93 | 2.68 | 3.597 (5) | 168 |
C19—H19···N12iii | 0.93 | 2.63 | 3.528 (6) | 163 |
C28—H28B···O2ii | 0.97 | 2.42 | 3.385 (6) | 172 |
C37—H37A···N7i | 0.97 | 2.70 | 3.558 (7) | 148 |
O1—H1O1···N10 | 0.85 | 2.32 | 2.921 (5) | 128 |
O1—H2O1···N19vi | 0.85 | 2.32 | 3.021 (5) | 140 |
O2—H1O2···N20 | 0.85 | 2.04 | 2.878 (5) | 166 |
O2—H2O2···O1v | 0.85 | 1.96 | 2.802 (5) | 169 |
C12—H12···N8iv | 0.93 | 2.66 | 3.572 (5) | 166 |
C15—H15···N12iii | 0.93 | 2.55 | 3.458 (5) | 165 |
C17—H17···N8iv | 0.93 | 2.55 | 3.456 (5) | 163 |
C17—H17···N9iv | 0.93 | 2.68 | 3.597 (5) | 168 |
C19—H19···N12iii | 0.93 | 2.63 | 3.528 (6) | 163 |
C28—H28B···O2ii | 0.97 | 2.42 | 3.385 (6) | 172 |
C37—H37A···N7i | 0.97 | 2.70 | 3.558 (7) | 148 |
O1—H1O1···N10 | 0.85 | 2.32 | 2.921 (5) | 128 |
O1—H2O1···N19vi | 0.85 | 2.32 | 3.021 (5) | 140 |
O2—H1O2···N20 | 0.85 | 2.04 | 2.878 (5) | 166 |
O2—H2O2···O1v | 0.85 | 1.96 | 2.802 (5) | 169 |
C12—H12···N8iv | 0.93 | 2.66 | 3.572 (5) | 166 |
C15—H15···N12iii | 0.93 | 2.55 | 3.458 (5) | 165 |
C17—H17···N8iv | 0.93 | 2.55 | 3.456 (5) | 163 |
C17—H17···N9iv | 0.93 | 2.68 | 3.597 (5) | 168 |
C19—H19···N12iii | 0.93 | 2.63 | 3.528 (6) | 163 |
C28—H28B···O2ii | 0.97 | 2.42 | 3.385 (6) | 172 |
C37—H37A···N7i | 0.97 | 2.70 | 3.558 (7) | 148 |
Symmetry codes: (i) x+1, y−1, z; (ii) x+1, y, z; (iii) −x+1, −y+2, −z; (iv) −x+1, −y+1, −z+1; (v) x−1, y, z; (vi) −x+1, −y+1, −z. |
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