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In the title compound, [Fe2(C36H36N4O4)2O], the Fe—O—Fe bond angle is 170.5 (2)° and the two porphyrin rings are twisted by 27.2 (4)° with respect to each other.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020951/tk6178sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020951/tk6178Isup2.hkl
Contains datablock I

CCDC reference: 251623

Key indicators

  • Single-crystal X-ray study
  • T = 133 K
  • R factor = 0.067
  • wR factor = 0.216
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.22 Ratio PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 5.08 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.05 Ratio PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors for C31A
Alert level B PLAT213_ALERT_2_B Atom C26' has ADP max/min Ratio ............. 4.50 prolat PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for O4B PLAT412_ALERT_2_B Short Intra XH3 .. XHn H35A .. H36A .. 1.75 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT213_ALERT_2_C Atom C28B has ADP max/min Ratio ............. 3.10 prolat PLAT213_ALERT_2_C Atom C27' has ADP max/min Ratio ............. 3.60 prolat PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C7B PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C28B PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O4' PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C27B PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C34A PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C26' PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C28' PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C7B - C8B ... 1.35 Ang.
4 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SHELXTL (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHEXLTL.

µ-Oxo-bis[(protoporphyrin IX dimethyl ester)iron(III)] top
Crystal data top
[Fe(C36H36N4O4)2O]Z = 2
Mr = 1305.08F(000) = 1368
Triclinic, P1Dx = 1.375 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.9496 (6) ÅCell parameters from 6348 reflections
b = 15.1684 (12) Åθ = 2.5–25.0°
c = 24.860 (2) ŵ = 0.53 mm1
α = 107.509 (2)°T = 133 K
β = 91.601 (2)°Prism, black
γ = 100.455 (2)°0.42 × 0.22 × 0.20 mm
V = 3152.7 (4) Å3
Data collection top
Bruker SMART/P4
diffractometer
10870 independent reflections
Radiation source: fine-focus sealed tube6685 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
φ scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2000)
h = 1010
Tmin = 0.809, Tmax = 0.902k = 1818
35132 measured reflectionsl = 2929
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.216H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.14P)2 + 1.54P]
where P = (Fo2 + 2Fc2)/3
10870 reflections(Δ/σ)max = 0.012
875 parametersΔρmax = 0.82 e Å3
524 restraintsΔρmin = 0.73 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe1A0.68638 (8)0.28034 (5)0.69132 (3)0.0380 (2)
O10.5373 (3)0.3009 (2)0.73440 (13)0.0377 (8)
O1A0.8271 (5)0.0608 (3)0.8812 (2)0.0777 (14)
O2A0.6610 (5)0.0185 (3)0.9301 (2)0.0617 (11)
O3A1.0797 (6)0.3224 (4)1.01392 (18)0.0833 (15)
O4A1.0230 (4)0.1948 (3)0.93732 (17)0.0615 (11)
N1A0.7093 (5)0.1481 (3)0.69578 (18)0.0444 (11)
N2A0.8724 (4)0.3390 (3)0.75059 (17)0.0341 (9)
N3A0.7330 (5)0.4009 (4)0.66736 (19)0.0506 (12)
N4A0.5701 (5)0.2082 (4)0.61162 (19)0.0603 (14)
C1A0.6141 (7)0.0635 (4)0.6678 (3)0.0600 (17)
C2A0.6274 (7)0.0053 (4)0.6955 (3)0.0607 (17)
C3A0.7292 (6)0.0372 (4)0.7410 (3)0.0565 (16)
C4A0.7793 (6)0.1340 (3)0.7410 (2)0.0416 (13)
C5A0.8808 (5)0.2028 (3)0.7820 (2)0.0364 (12)
H5A0.92670.18260.81000.044*
C6A0.9230 (5)0.2970 (3)0.7870 (2)0.0338 (11)
C7A1.0211 (5)0.3664 (3)0.8334 (2)0.0356 (11)
C8A1.0285 (5)0.4510 (3)0.8248 (2)0.0378 (12)
C9A0.9347 (5)0.4331 (3)0.7730 (2)0.0346 (11)
C10A0.9051 (6)0.5018 (4)0.7496 (2)0.0457 (13)
H10A0.95440.56510.76880.055*
C11A0.8116 (6)0.4869 (4)0.7014 (3)0.0517 (15)
C12A0.7840 (7)0.5593 (5)0.6770 (3)0.0732 (19)
C13A0.6924 (8)0.5161 (7)0.6296 (4)0.085 (2)
C14A0.6558 (7)0.4161 (6)0.6235 (3)0.0661 (19)
C15A0.5568 (7)0.3437 (7)0.5816 (3)0.080 (3)
H15A0.51380.36240.55240.096*
C16A0.5136 (8)0.2491 (6)0.5769 (3)0.074 (2)
C17A0.4001 (8)0.1780 (7)0.5347 (3)0.085 (2)
C18A0.3880 (9)0.0983 (7)0.5465 (3)0.096 (2)
C19A0.4943 (7)0.1136 (6)0.5954 (3)0.070 (2)
C20A0.5158 (8)0.0505 (5)0.6221 (3)0.0713 (19)
H20A0.45430.01090.60680.086*
C21A0.5351 (9)0.1055 (5)0.6772 (4)0.097 (3)
H21A0.55220.13540.70610.146*
H21B0.56720.14140.64110.146*
H21C0.42650.10420.67260.146*
C22A0.7773 (7)0.0018 (4)0.7860 (3)0.0586 (16)
H22A0.88730.02330.79770.070*
H22B0.76220.07130.77030.070*
C23A0.6872 (6)0.0238 (4)0.8371 (3)0.0563 (16)
H23A0.69950.09330.85150.068*
H23B0.57770.00290.82520.068*
C24A0.7344 (7)0.0109 (4)0.8847 (3)0.0579 (17)
C25A0.6921 (8)0.0169 (5)0.9761 (3)0.077 (2)
H25A0.65810.02181.01090.115*
H25B0.80190.01430.98140.115*
H25C0.63730.08240.96720.115*
C26A1.0911 (6)0.3440 (4)0.8817 (2)0.0393 (12)
H26A1.18150.39380.89960.047*
H26B1.12590.28350.86710.047*
C27A0.9778 (6)0.3366 (4)0.9265 (2)0.0507 (14)
H27A0.96730.40070.94930.061*
H27B0.87630.30190.90740.061*
C28A1.0308 (6)0.2866 (5)0.9648 (3)0.0558 (15)
C29A1.0917 (8)0.1431 (5)0.9683 (3)0.077 (2)
H29A1.08760.07850.94370.116*
H29B1.03570.14151.00140.116*
H29C1.19820.17430.98070.116*
C30A1.1143 (6)0.5458 (4)0.8620 (3)0.0540 (15)
H30A1.19860.53700.88460.081*
H30B1.04510.57770.88720.081*
H30C1.15490.58420.83830.081*
C31A0.8506 (8)0.6584 (5)0.6988 (4)0.101 (3)
H31B0.88040.68870.67140.121*
C32A0.874 (2)0.7100 (10)0.7496 (6)0.258 (8)
H32A0.84690.68400.77910.310*
H32B0.91930.77500.75850.310*
C33A0.6327 (10)0.5588 (8)0.5864 (4)0.124 (3)
H33A0.67830.62620.59710.186*
H33B0.52150.55070.58590.186*
H33C0.66030.52670.54860.186*
C34A0.3180 (10)0.2064 (9)0.4913 (3)0.127 (3)
H34A0.31880.27060.49480.153*
C35A0.2429 (16)0.1350 (12)0.4468 (5)0.225 (7)
H35A0.24440.07150.44450.270*
H35B0.18850.14820.41770.270*
C36A0.2746 (9)0.0041 (6)0.5196 (3)0.121 (3)
H36A0.19640.01310.49450.181*
H36B0.22600.01730.54960.181*
H36C0.32930.04330.49780.181*
Fe1B0.37688 (7)0.32903 (4)0.76904 (3)0.0319 (2)
O1B0.4044 (5)0.8327 (3)0.8654 (2)0.0657 (11)
O2B0.1603 (5)0.7702 (3)0.8348 (2)0.0670 (11)
N1B0.4256 (4)0.4749 (3)0.79452 (15)0.0318 (9)
N2B0.2314 (5)0.3325 (3)0.70427 (17)0.0404 (10)
N3B0.2528 (5)0.1955 (3)0.76129 (19)0.0435 (10)
N4B0.4460 (4)0.3391 (3)0.85233 (17)0.0347 (9)
C1B0.5259 (5)0.5319 (3)0.84003 (19)0.0313 (10)
C2B0.5668 (6)0.6259 (3)0.8349 (2)0.0404 (12)
C3B0.4919 (6)0.6250 (3)0.7875 (2)0.0420 (12)
C4B0.4046 (6)0.5298 (3)0.7614 (2)0.0383 (11)
C5B0.3146 (7)0.4980 (4)0.7110 (2)0.0589 (16)
H5B0.30730.54320.69210.071*
C6B0.2320 (7)0.4059 (4)0.6843 (2)0.0561 (15)
C7B0.1338 (9)0.3750 (6)0.6310 (3)0.082 (2)
C8B0.0819 (7)0.2819 (5)0.6205 (3)0.0653 (16)
C9B0.1404 (6)0.2551 (4)0.6654 (2)0.0516 (13)
C10B0.1169 (6)0.1632 (4)0.6708 (2)0.0503 (13)
H10B0.05810.11420.64030.060*
C11B0.1694 (6)0.1366 (4)0.7153 (3)0.0514 (13)
C12B0.1381 (6)0.0395 (4)0.7184 (3)0.0539 (14)
C13B0.2034 (6)0.0440 (4)0.7686 (3)0.0598 (15)
C14B0.2794 (6)0.1415 (3)0.7970 (3)0.0441 (12)
C15B0.3646 (6)0.1755 (4)0.8474 (2)0.0456 (12)
H15B0.37150.13070.86670.055*
C16B0.4423 (6)0.2656 (3)0.8746 (2)0.0411 (11)
C17B0.5291 (6)0.2976 (4)0.9285 (2)0.0408 (12)
C18B0.5896 (6)0.3920 (4)0.9391 (2)0.0412 (12)
C19B0.5374 (5)0.4160 (3)0.89073 (19)0.0331 (10)
C20B0.5747 (6)0.5041 (3)0.8839 (2)0.0367 (11)
H20B0.64210.55090.91300.044*
C21B0.6787 (7)0.7044 (4)0.8757 (3)0.0586 (16)
H21D0.68680.76150.86430.088*
H21E0.77870.68680.87570.088*
H21F0.64400.71660.91380.088*
C22B0.4876 (7)0.7045 (4)0.7630 (3)0.0570 (15)
H22C0.50620.68320.72250.068*
H22D0.57090.75840.78260.068*
C23B0.3371 (7)0.7375 (4)0.7683 (3)0.0615 (15)
H23C0.33540.78200.74630.074*
H23D0.25320.68250.75160.074*
C24B0.3089 (7)0.7848 (4)0.8280 (3)0.0548 (14)
C25B0.1153 (8)0.8158 (5)0.8900 (3)0.081 (2)
H25D0.00410.80920.88800.122*
H25E0.16340.88290.90220.122*
H25F0.14780.78630.91720.122*
C26B0.1651 (19)0.4276 (10)0.5846 (6)0.094 (4)0.563 (8)
H26C0.27420.45690.58660.113*0.563 (8)
H26D0.13140.38440.54590.113*0.563 (8)
C27B0.0628 (18)0.5043 (12)0.6037 (6)0.101 (5)0.563 (8)
H27C0.04700.47490.59830.121*0.563 (8)
H27D0.08980.54300.64380.121*0.563 (8)
C28B0.104 (2)0.5647 (14)0.5626 (8)0.143 (8)0.563 (8)
O3B0.0073 (13)0.5961 (11)0.5466 (5)0.153 (5)0.563 (8)
O4B0.238 (2)0.6145 (10)0.5744 (8)0.107 (5)0.563 (8)
C29B0.243 (4)0.6944 (17)0.5540 (14)0.137 (10)0.563 (8)
H29D0.32660.74560.57510.206*0.563 (8)
H29E0.14610.71600.55920.206*0.563 (8)
H29F0.25960.67590.51360.206*0.563 (8)
C26'0.0749 (12)0.4458 (10)0.6079 (5)0.042 (3)0.437 (8)
H26E0.04860.49700.63940.050*0.437 (8)
H26F0.01780.41430.58170.050*0.437 (8)
C27'0.2056 (13)0.4878 (12)0.5755 (6)0.058 (3)0.437 (8)
H27E0.30640.48410.59120.070*0.437 (8)
H27F0.19180.45060.53480.070*0.437 (8)
C28'0.199 (5)0.5939 (15)0.5826 (9)0.101 (9)0.437 (8)
O3'0.182 (3)0.6510 (14)0.6250 (8)0.192 (9)0.437 (8)
O4'0.263 (2)0.6261 (13)0.5455 (7)0.106 (6)0.437 (8)
C29'0.262 (3)0.7193 (15)0.5421 (12)0.079 (6)0.437 (8)
H29G0.23670.71530.50270.119*0.437 (8)
H29H0.36270.75950.55560.119*0.437 (8)
H29I0.18520.74630.56560.119*0.437 (8)
C30B0.0269 (8)0.2160 (6)0.5709 (3)0.092 (3)
H30D0.05590.25180.54670.137*
H30E0.11830.18750.58510.137*
H30F0.02340.16630.54880.137*
C31B0.0500 (8)0.0416 (4)0.6744 (3)0.085 (2)
H31A0.02330.03070.65000.102*
C32B0.0657 (12)0.1271 (6)0.6666 (5)0.144 (4)
H32C0.13820.14010.69030.173*
H32D0.00490.17710.63720.173*
C33B0.1970 (8)0.0329 (4)0.7943 (4)0.083 (2)
H33D0.12530.08910.77080.125*
H33E0.16290.01270.83240.125*
H33F0.29870.04770.79660.125*
C34B0.5528 (6)0.2367 (4)0.9626 (3)0.0531 (15)
H34B0.54240.17120.94320.064*
C35B0.5879 (8)0.2656 (5)1.0186 (3)0.083 (2)
H35C0.59940.33051.03950.100*
H35D0.60140.22131.03740.100*
C36B0.6900 (6)0.4586 (4)0.9896 (2)0.0527 (15)
H36D0.74540.42291.00720.079*
H36E0.62730.49251.01700.079*
H36F0.76310.50380.97750.079*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe1A0.0255 (4)0.0523 (5)0.0342 (4)0.0090 (3)0.0061 (3)0.0095 (3)
O10.0274 (18)0.043 (2)0.0416 (19)0.0056 (15)0.0083 (15)0.0114 (16)
O1A0.058 (3)0.055 (3)0.136 (4)0.024 (2)0.016 (3)0.045 (3)
O2A0.054 (3)0.043 (2)0.092 (3)0.0096 (19)0.006 (2)0.026 (2)
O3A0.098 (4)0.101 (4)0.050 (3)0.014 (3)0.011 (3)0.026 (3)
O4A0.055 (3)0.077 (3)0.057 (2)0.005 (2)0.004 (2)0.034 (2)
N1A0.030 (2)0.042 (3)0.049 (3)0.006 (2)0.008 (2)0.004 (2)
N2A0.022 (2)0.038 (2)0.044 (2)0.0060 (17)0.0039 (18)0.015 (2)
N3A0.033 (2)0.082 (4)0.050 (3)0.015 (2)0.012 (2)0.038 (3)
N4A0.043 (3)0.103 (4)0.036 (3)0.022 (3)0.005 (2)0.017 (3)
C1A0.042 (3)0.056 (4)0.055 (4)0.002 (3)0.000 (3)0.018 (3)
C2A0.052 (4)0.035 (3)0.079 (4)0.004 (3)0.017 (3)0.003 (3)
C3A0.035 (3)0.032 (3)0.086 (4)0.001 (2)0.021 (3)0.002 (3)
C4A0.030 (3)0.032 (3)0.060 (3)0.007 (2)0.010 (3)0.008 (3)
C5A0.024 (3)0.036 (3)0.051 (3)0.007 (2)0.007 (2)0.016 (2)
C6A0.020 (2)0.037 (3)0.044 (3)0.007 (2)0.008 (2)0.011 (2)
C7A0.022 (2)0.040 (3)0.043 (3)0.008 (2)0.009 (2)0.009 (2)
C8A0.026 (3)0.035 (3)0.047 (3)0.002 (2)0.004 (2)0.008 (2)
C9A0.026 (3)0.035 (3)0.046 (3)0.004 (2)0.009 (2)0.018 (2)
C10A0.032 (3)0.046 (3)0.065 (4)0.004 (2)0.004 (3)0.028 (3)
C11A0.038 (3)0.067 (4)0.075 (4)0.020 (3)0.023 (3)0.050 (4)
C12A0.048 (4)0.099 (5)0.115 (5)0.028 (3)0.030 (3)0.086 (4)
C13A0.047 (4)0.148 (7)0.110 (5)0.038 (4)0.024 (3)0.099 (5)
C14A0.041 (3)0.116 (6)0.071 (4)0.028 (4)0.016 (3)0.064 (4)
C15A0.045 (4)0.176 (9)0.042 (4)0.044 (5)0.009 (3)0.055 (5)
C16A0.060 (4)0.111 (6)0.051 (4)0.019 (4)0.011 (3)0.023 (4)
C17A0.047 (4)0.148 (6)0.040 (3)0.028 (5)0.002 (3)0.004 (4)
C18A0.058 (4)0.134 (6)0.065 (5)0.026 (5)0.005 (4)0.015 (5)
C19A0.037 (3)0.087 (5)0.043 (4)0.003 (3)0.001 (3)0.031 (4)
C20A0.062 (4)0.056 (4)0.075 (5)0.007 (3)0.004 (4)0.009 (4)
C21A0.091 (6)0.048 (4)0.119 (7)0.017 (4)0.009 (5)0.004 (4)
C22A0.055 (4)0.032 (3)0.093 (5)0.013 (3)0.016 (3)0.022 (3)
C23A0.044 (3)0.037 (3)0.092 (5)0.010 (3)0.014 (3)0.024 (3)
C24A0.040 (3)0.035 (3)0.101 (5)0.003 (3)0.002 (3)0.027 (3)
C25A0.075 (5)0.067 (4)0.104 (6)0.010 (4)0.003 (4)0.052 (4)
C26A0.034 (3)0.043 (3)0.044 (3)0.011 (2)0.003 (2)0.015 (2)
C27A0.038 (3)0.070 (4)0.045 (3)0.015 (3)0.009 (2)0.017 (3)
C28A0.044 (3)0.077 (5)0.048 (4)0.009 (3)0.007 (3)0.024 (3)
C29A0.082 (5)0.081 (5)0.082 (5)0.010 (4)0.002 (4)0.048 (4)
C30A0.045 (3)0.038 (3)0.069 (4)0.002 (3)0.001 (3)0.007 (3)
C31A0.064 (5)0.106 (5)0.177 (7)0.022 (4)0.034 (5)0.103 (5)
C32A0.263 (15)0.191 (11)0.263 (12)0.006 (11)0.022 (13)0.009 (9)
C33A0.086 (6)0.185 (9)0.158 (7)0.038 (6)0.008 (5)0.130 (7)
C34A0.090 (6)0.212 (9)0.065 (5)0.045 (6)0.019 (4)0.013 (5)
C35A0.227 (12)0.265 (13)0.138 (9)0.048 (10)0.085 (8)0.007 (8)
C36A0.085 (5)0.130 (6)0.088 (5)0.036 (4)0.047 (5)0.057 (5)
Fe1B0.0237 (4)0.0275 (4)0.0428 (4)0.0048 (3)0.0078 (3)0.0081 (3)
O1B0.049 (2)0.053 (3)0.092 (3)0.005 (2)0.004 (2)0.023 (2)
O2B0.051 (2)0.054 (3)0.091 (3)0.004 (2)0.001 (2)0.019 (2)
N1B0.032 (2)0.0321 (19)0.033 (2)0.0061 (16)0.0027 (16)0.0125 (17)
N2B0.032 (2)0.037 (2)0.043 (2)0.0038 (18)0.0021 (18)0.0004 (18)
N3B0.028 (2)0.031 (2)0.061 (3)0.0032 (17)0.0093 (19)0.0000 (19)
N4B0.031 (2)0.034 (2)0.048 (2)0.0147 (17)0.0169 (17)0.0195 (18)
C1B0.028 (2)0.030 (2)0.034 (2)0.0038 (19)0.0011 (19)0.008 (2)
C2B0.036 (3)0.031 (2)0.052 (3)0.003 (2)0.001 (2)0.013 (2)
C3B0.045 (3)0.032 (3)0.053 (3)0.006 (2)0.007 (2)0.021 (2)
C4B0.040 (3)0.034 (2)0.043 (3)0.008 (2)0.001 (2)0.016 (2)
C5B0.077 (4)0.050 (3)0.056 (3)0.011 (3)0.017 (3)0.029 (3)
C6B0.054 (4)0.065 (3)0.042 (3)0.010 (3)0.014 (3)0.010 (3)
C7B0.081 (5)0.097 (4)0.066 (4)0.007 (4)0.031 (4)0.028 (4)
C8B0.046 (4)0.078 (4)0.055 (3)0.006 (3)0.004 (3)0.000 (3)
C9B0.027 (3)0.069 (3)0.046 (3)0.013 (3)0.003 (2)0.002 (3)
C10B0.029 (3)0.044 (3)0.051 (3)0.006 (2)0.008 (2)0.017 (2)
C11B0.028 (3)0.050 (3)0.065 (3)0.007 (2)0.010 (2)0.002 (3)
C12B0.031 (3)0.031 (3)0.082 (4)0.001 (2)0.014 (3)0.005 (3)
C13B0.037 (3)0.035 (3)0.098 (4)0.004 (2)0.007 (3)0.008 (3)
C14B0.030 (3)0.024 (2)0.078 (3)0.006 (2)0.020 (2)0.013 (2)
C15B0.036 (3)0.037 (3)0.068 (3)0.011 (2)0.012 (2)0.020 (2)
C16B0.031 (3)0.036 (3)0.062 (3)0.012 (2)0.018 (2)0.019 (2)
C17B0.032 (3)0.052 (3)0.048 (3)0.017 (2)0.013 (2)0.023 (2)
C18B0.039 (3)0.047 (3)0.048 (3)0.021 (2)0.015 (2)0.021 (2)
C19B0.031 (3)0.037 (2)0.033 (2)0.013 (2)0.007 (2)0.009 (2)
C20B0.037 (3)0.037 (3)0.037 (3)0.012 (2)0.000 (2)0.010 (2)
C21B0.056 (4)0.034 (3)0.071 (4)0.010 (3)0.009 (3)0.008 (3)
C22B0.065 (4)0.045 (3)0.073 (4)0.011 (3)0.008 (3)0.035 (3)
C23B0.066 (4)0.051 (3)0.081 (4)0.018 (3)0.002 (3)0.037 (3)
C24B0.051 (3)0.033 (3)0.085 (4)0.009 (3)0.003 (3)0.026 (3)
C25B0.055 (4)0.081 (5)0.097 (5)0.011 (4)0.010 (4)0.013 (4)
C26B0.098 (11)0.119 (9)0.065 (8)0.026 (8)0.011 (8)0.026 (7)
C27B0.109 (11)0.123 (11)0.075 (9)0.037 (8)0.011 (8)0.030 (8)
C28B0.136 (11)0.144 (12)0.140 (14)0.043 (8)0.102 (11)0.082 (11)
O3B0.103 (7)0.248 (14)0.151 (10)0.000 (8)0.024 (7)0.151 (10)
O4B0.091 (8)0.105 (9)0.119 (14)0.024 (7)0.016 (9)0.025 (8)
C29B0.151 (19)0.118 (14)0.14 (2)0.000 (12)0.020 (14)0.049 (14)
C26'0.016 (6)0.086 (8)0.023 (6)0.021 (5)0.013 (4)0.009 (6)
C27'0.020 (6)0.124 (9)0.052 (8)0.035 (7)0.018 (5)0.045 (7)
C28'0.13 (2)0.102 (10)0.062 (12)0.005 (12)0.014 (13)0.023 (9)
O3'0.28 (2)0.149 (12)0.153 (13)0.077 (14)0.101 (14)0.029 (10)
O4'0.124 (12)0.135 (11)0.091 (10)0.047 (10)0.022 (8)0.068 (10)
C29'0.070 (12)0.099 (12)0.070 (11)0.023 (11)0.019 (9)0.023 (10)
C30B0.076 (5)0.112 (6)0.057 (4)0.003 (5)0.026 (4)0.005 (4)
C31B0.069 (5)0.036 (4)0.119 (6)0.000 (3)0.000 (4)0.015 (4)
C32B0.136 (9)0.067 (6)0.178 (11)0.009 (6)0.025 (8)0.021 (6)
C33B0.066 (4)0.029 (3)0.155 (7)0.007 (3)0.006 (5)0.031 (4)
C34B0.055 (4)0.063 (4)0.061 (4)0.025 (3)0.011 (3)0.040 (3)
C35B0.089 (5)0.082 (5)0.087 (5)0.003 (4)0.012 (4)0.051 (4)
C36B0.052 (4)0.071 (4)0.042 (3)0.031 (3)0.004 (3)0.018 (3)
Geometric parameters (Å, º) top
Fe1A—O11.748 (3)O2B—C25B1.444 (8)
Fe1A—N3A2.065 (5)N1B—C4B1.366 (6)
Fe1A—N2A2.067 (4)N1B—C1B1.381 (6)
Fe1A—N1A2.087 (5)N2B—C6B1.348 (7)
Fe1A—N4A2.091 (5)N2B—C9B1.379 (7)
O1—Fe1B1.748 (3)N3B—C11B1.327 (7)
O1A—C24A1.209 (6)N3B—C14B1.418 (7)
O2A—C24A1.324 (7)N4B—C19B1.372 (6)
O2A—C25A1.442 (7)N4B—C16B1.383 (6)
O3A—C28A1.210 (7)C1B—C20B1.370 (6)
O4A—C28A1.342 (7)C1B—C2B1.450 (6)
O4A—C29A1.448 (7)C2B—C3B1.335 (7)
N1A—C4A1.363 (7)C2B—C21B1.494 (7)
N1A—C1A1.375 (7)C3B—C4B1.455 (7)
N2A—C6A1.362 (6)C3B—C22B1.513 (7)
N2A—C9A1.369 (6)C4B—C5B1.375 (7)
N3A—C14A1.372 (7)C5B—C6B1.407 (8)
N3A—C11A1.372 (8)C5B—H5B0.9500
N4A—C16A1.340 (9)C6B—C7B1.470 (8)
N4A—C19A1.401 (9)C7B—C8B1.347 (10)
C1A—C20A1.360 (9)C7B—C26'1.522 (16)
C1A—C2A1.434 (9)C7B—C26B1.592 (10)
C2A—C3A1.348 (9)C8B—C9B1.415 (9)
C2A—C21A1.517 (8)C8B—C30B1.518 (8)
C3A—C4A1.456 (7)C9B—C10B1.418 (8)
C3A—C22A1.498 (9)C10B—C11B1.383 (8)
C4A—C5A1.385 (7)C10B—H10B0.9500
C5A—C6A1.378 (6)C11B—C12B1.475 (8)
C5A—H5A0.9500C12B—C13B1.339 (9)
C6A—C7A1.444 (7)C12B—C31B1.456 (7)
C7A—C8A1.355 (7)C13B—C14B1.459 (7)
C7A—C26A1.493 (7)C13B—C33B1.482 (9)
C8A—C9A1.443 (7)C14B—C15B1.354 (8)
C8A—C30A1.507 (7)C15B—C16B1.372 (7)
C9A—C10A1.397 (7)C15B—H15B0.9500
C10A—C11A1.377 (8)C16B—C17B1.429 (7)
C10A—H10A0.9500C17B—C18B1.376 (7)
C11A—C12A1.458 (8)C17B—C34B1.467 (7)
C12A—C13A1.333 (10)C18B—C19B1.446 (7)
C12A—C31A1.442 (8)C18B—C36B1.499 (8)
C13A—C14A1.453 (11)C19B—C20B1.379 (7)
C13A—C33A1.542 (9)C20B—H20B0.9500
C14A—C15A1.409 (10)C21B—H21D0.9800
C15A—C16A1.386 (11)C21B—H21E0.9800
C15A—H15A0.9500C21B—H21F0.9800
C16A—C17A1.469 (10)C22B—C23B1.516 (8)
C17A—C18A1.314 (12)C22B—H22C0.9900
C17A—C34A1.498 (12)C22B—H22D0.9900
C18A—C19A1.457 (10)C23B—C24B1.491 (9)
C18A—C36A1.542 (12)C23B—H23C0.9900
C19A—C20A1.354 (10)C23B—H23D0.9900
C20A—H20A0.9500C25B—H25D0.9800
C21A—H21A0.9800C25B—H25E0.9800
C21A—H21B0.9800C25B—H25F0.9800
C21A—H21C0.9800C26B—C27B1.580 (10)
C22A—C23A1.514 (8)C26B—H26C0.9900
C22A—H22A0.9900C26B—H26D0.9900
C22A—H22B0.9900C27B—C28B1.576 (19)
C23A—C24A1.510 (8)C27B—H27C0.9900
C23A—H23A0.9900C27B—H27D0.9900
C23A—H23B0.9900C28B—O3B1.177 (18)
C25A—H25A0.9800C28B—O4B1.269 (19)
C25A—H25B0.9800O4B—C29B1.443 (15)
C25A—H25C0.9800C29B—H29D0.9800
C26A—C27A1.544 (7)C29B—H29E0.9800
C26A—H26A0.9900C29B—H29F0.9800
C26A—H26B0.9900C26'—C27'1.586 (10)
C27A—C28A1.497 (8)C26'—H26E0.9900
C27A—H27A0.9900C26'—H26F0.9900
C27A—H27B0.9900C27'—C28'1.578 (19)
C29A—H29A0.9800C27'—H27E0.9900
C29A—H29B0.9800C27'—H27F0.9900
C29A—H29C0.9800C28'—O3'1.179 (18)
C30A—H30A0.9800C28'—O4'1.271 (19)
C30A—H30B0.9800O4'—C29'1.444 (15)
C30A—H30C0.9800C29'—H29G0.9800
C31A—C32A1.257 (10)C29'—H29H0.9800
C31A—H31B0.9500C29'—H29I0.9800
C32A—H32A0.9500C30B—H30D0.9800
C32A—H32B0.9500C30B—H30E0.9800
C33A—H33A0.9800C30B—H30F0.9800
C33A—H33B0.9800C31B—C32B1.287 (9)
C33A—H33C0.9800C31B—H31A0.9500
C34A—C35A1.350 (15)C32B—H32C0.9500
C34A—H34A0.9500C32B—H32D0.9500
C35A—H35A0.9500C33B—H33D0.9800
C35A—H35B0.9500C33B—H33E0.9800
C36A—H36A0.9800C33B—H33F0.9800
C36A—H36B0.9800C34B—C35B1.338 (9)
C36A—H36C0.9800C34B—H34B0.9500
Fe1B—N2B2.062 (4)C35B—H35C0.9500
Fe1B—N1B2.068 (4)C35B—H35D0.9500
Fe1B—N3B2.077 (4)C36B—H36D0.9800
Fe1B—N4B2.097 (4)C36B—H36E0.9800
O1B—C24B1.203 (7)C36B—H36F0.9800
O2B—C24B1.332 (7)
O1—Fe1A—N3A102.35 (16)C4B—N1B—Fe1B125.8 (3)
O1—Fe1A—N2A100.60 (15)C1B—N1B—Fe1B125.2 (3)
N3A—Fe1A—N2A87.54 (17)C6B—N2B—C9B106.6 (5)
O1—Fe1A—N1A100.18 (16)C6B—N2B—Fe1B126.2 (3)
N3A—Fe1A—N1A157.46 (17)C9B—N2B—Fe1B125.7 (4)
N2A—Fe1A—N1A88.15 (16)C11B—N3B—C14B107.1 (4)
O1—Fe1A—N4A102.41 (17)C11B—N3B—Fe1B125.9 (4)
N3A—Fe1A—N4A89.0 (2)C14B—N3B—Fe1B124.5 (3)
N2A—Fe1A—N4A156.93 (17)C19B—N4B—C16B105.6 (4)
N1A—Fe1A—N4A86.3 (2)C19B—N4B—Fe1B125.6 (3)
Fe1A—O1—Fe1B170.5 (2)C16B—N4B—Fe1B127.0 (3)
C24A—O2A—C25A115.6 (5)C20B—C1B—N1B124.8 (4)
C28A—O4A—C29A115.8 (5)C20B—C1B—C2B125.7 (4)
C4A—N1A—C1A105.5 (5)N1B—C1B—C2B109.5 (4)
C4A—N1A—Fe1A124.1 (3)C3B—C2B—C1B107.2 (4)
C1A—N1A—Fe1A126.0 (4)C3B—C2B—C21B129.0 (5)
C6A—N2A—C9A105.8 (4)C1B—C2B—C21B123.7 (5)
C6A—N2A—Fe1A125.1 (3)C2B—C3B—C4B107.3 (4)
C9A—N2A—Fe1A126.1 (3)C2B—C3B—C22B129.6 (5)
C14A—N3A—C11A107.6 (5)C4B—C3B—C22B123.0 (5)
C14A—N3A—Fe1A125.2 (5)N1B—C4B—C5B124.2 (5)
C11A—N3A—Fe1A124.7 (3)N1B—C4B—C3B109.7 (4)
C16A—N4A—C19A107.8 (6)C5B—C4B—C3B126.1 (5)
C16A—N4A—Fe1A125.0 (5)C4B—C5B—C6B127.1 (5)
C19A—N4A—Fe1A123.8 (4)C4B—C5B—H5B116.4
C20A—C1A—N1A123.6 (7)C6B—C5B—H5B116.4
C20A—C1A—C2A125.7 (6)N2B—C6B—C5B124.6 (5)
N1A—C1A—C2A110.5 (5)N2B—C6B—C7B109.8 (6)
C3A—C2A—C1A107.3 (5)C5B—C6B—C7B125.6 (6)
C3A—C2A—C21A127.9 (7)C8B—C7B—C6B105.4 (6)
C1A—C2A—C21A124.7 (6)C8B—C7B—C26'130.7 (7)
C2A—C3A—C4A106.1 (6)C6B—C7B—C26'121.2 (8)
C2A—C3A—C22A128.8 (5)C8B—C7B—C26B126.0 (8)
C4A—C3A—C22A125.0 (5)C6B—C7B—C26B120.8 (8)
N1A—C4A—C5A124.7 (5)C7B—C8B—C9B108.4 (6)
N1A—C4A—C3A110.5 (5)C7B—C8B—C30B126.8 (7)
C5A—C4A—C3A124.7 (5)C9B—C8B—C30B124.8 (7)
C6A—C5A—C4A127.5 (5)N2B—C9B—C8B109.8 (6)
C6A—C5A—H5A116.3N2B—C9B—C10B123.0 (5)
C4A—C5A—H5A116.3C8B—C9B—C10B127.2 (5)
N2A—C6A—C5A125.1 (5)C11B—C10B—C9B127.8 (5)
N2A—C6A—C7A110.4 (4)C11B—C10B—H10B116.1
C5A—C6A—C7A124.5 (5)C9B—C10B—H10B116.1
C8A—C7A—C6A106.9 (4)N3B—C11B—C10B124.4 (5)
C8A—C7A—C26A129.2 (5)N3B—C11B—C12B110.8 (5)
C6A—C7A—C26A123.8 (4)C10B—C11B—C12B124.7 (5)
C7A—C8A—C9A106.3 (4)C13B—C12B—C31B129.4 (6)
C7A—C8A—C30A127.4 (5)C13B—C12B—C11B106.3 (5)
C9A—C8A—C30A126.3 (5)C31B—C12B—C11B124.3 (6)
N2A—C9A—C10A124.0 (5)C12B—C13B—C14B108.2 (5)
N2A—C9A—C8A110.6 (4)C12B—C13B—C33B128.1 (6)
C10A—C9A—C8A125.3 (5)C14B—C13B—C33B123.7 (6)
C11A—C10A—C9A126.4 (5)C15B—C14B—N3B125.2 (5)
C11A—C10A—H10A116.8C15B—C14B—C13B127.1 (5)
C9A—C10A—H10A116.8N3B—C14B—C13B107.6 (5)
N3A—C11A—C10A125.6 (5)C14B—C15B—C16B129.0 (5)
N3A—C11A—C12A108.6 (5)C14B—C15B—H15B115.5
C10A—C11A—C12A125.8 (6)C16B—C15B—H15B115.5
C13A—C12A—C31A126.6 (7)C15B—C16B—N4B123.0 (5)
C13A—C12A—C11A107.4 (6)C15B—C16B—C17B126.5 (5)
C31A—C12A—C11A125.9 (7)N4B—C16B—C17B110.5 (5)
C12A—C13A—C14A107.9 (6)C18B—C17B—C16B107.1 (4)
C12A—C13A—C33A128.9 (8)C18B—C17B—C34B128.4 (5)
C14A—C13A—C33A123.2 (8)C16B—C17B—C34B124.4 (5)
N3A—C14A—C15A123.3 (7)C17B—C18B—C19B105.9 (5)
N3A—C14A—C13A108.5 (6)C17B—C18B—C36B128.5 (5)
C15A—C14A—C13A128.2 (6)C19B—C18B—C36B125.5 (5)
C16A—C15A—C14A129.0 (6)N4B—C19B—C20B124.5 (4)
C16A—C15A—H15A115.5N4B—C19B—C18B110.7 (4)
C14A—C15A—H15A115.5C20B—C19B—C18B124.8 (5)
N4A—C16A—C15A124.3 (7)C1B—C20B—C19B127.5 (5)
N4A—C16A—C17A109.0 (8)C1B—C20B—H20B116.2
C15A—C16A—C17A126.7 (8)C19B—C20B—H20B116.2
C18A—C17A—C16A107.6 (7)C2B—C21B—H21D109.5
C18A—C17A—C34A132.8 (9)C2B—C21B—H21E109.5
C16A—C17A—C34A119.5 (9)H21D—C21B—H21E109.5
C17A—C18A—C19A108.3 (8)C2B—C21B—H21F109.5
C17A—C18A—C36A129.2 (8)H21D—C21B—H21F109.5
C19A—C18A—C36A122.2 (9)H21E—C21B—H21F109.5
C20A—C19A—N4A125.2 (6)C3B—C22B—C23B112.9 (5)
C20A—C19A—C18A127.5 (8)C3B—C22B—H22C109.0
N4A—C19A—C18A107.3 (8)C23B—C22B—H22C109.0
C19A—C20A—C1A128.4 (7)C3B—C22B—H22D109.0
C19A—C20A—H20A115.8C23B—C22B—H22D109.0
C1A—C20A—H20A115.8H22C—C22B—H22D107.8
C2A—C21A—H21A109.5C24B—C23B—C22B113.4 (5)
C2A—C21A—H21B109.5C24B—C23B—H23C108.9
H21A—C21A—H21B109.5C22B—C23B—H23C108.9
C2A—C21A—H21C109.5C24B—C23B—H23D108.9
H21A—C21A—H21C109.5C22B—C23B—H23D108.9
H21B—C21A—H21C109.5H23C—C23B—H23D107.7
C3A—C22A—C23A111.5 (5)O1B—C24B—O2B123.1 (6)
C3A—C22A—H22A109.3O1B—C24B—C23B125.9 (6)
C23A—C22A—H22A109.3O2B—C24B—C23B110.9 (6)
C3A—C22A—H22B109.3O2B—C25B—H25D109.5
C23A—C22A—H22B109.3O2B—C25B—H25E109.5
H22A—C22A—H22B108.0H25D—C25B—H25E109.5
C24A—C23A—C22A113.9 (5)O2B—C25B—H25F109.5
C24A—C23A—H23A108.8H25D—C25B—H25F109.5
C22A—C23A—H23A108.8H25E—C25B—H25F109.5
C24A—C23A—H23B108.8C27B—C26B—C7B100.4 (10)
C22A—C23A—H23B108.8C27B—C26B—H26C111.7
H23A—C23A—H23B107.7C7B—C26B—H26C111.7
O1A—C24A—O2A124.1 (6)C27B—C26B—H26D111.7
O1A—C24A—C23A123.7 (7)C7B—C26B—H26D111.7
O2A—C24A—C23A112.2 (5)H26C—C26B—H26D109.5
O2A—C25A—H25A109.5C28B—C27B—C26B101.8 (12)
O2A—C25A—H25B109.5C28B—C27B—H27C111.4
H25A—C25A—H25B109.5C26B—C27B—H27C111.4
O2A—C25A—H25C109.5C28B—C27B—H27D111.4
H25A—C25A—H25C109.5C26B—C27B—H27D111.4
H25B—C25A—H25C109.5H27C—C27B—H27D109.3
C7A—C26A—C27A111.9 (4)O3B—C28B—O4B118.5 (18)
C7A—C26A—H26A109.2O3B—C28B—C27B117.9 (17)
C27A—C26A—H26A109.2O4B—C28B—C27B112.6 (16)
C7A—C26A—H26B109.2C28B—O4B—C29B108 (2)
C27A—C26A—H26B109.2O4B—C29B—H29D109.5
H26A—C26A—H26B107.9O4B—C29B—H29E109.4
C28A—C27A—C26A111.1 (4)H29D—C29B—H29E109.5
C28A—C27A—H27A109.4O4B—C29B—H29F109.5
C26A—C27A—H27A109.4H29D—C29B—H29F109.5
C28A—C27A—H27B109.4H29E—C29B—H29F109.5
C26A—C27A—H27B109.4C7B—C26'—C27'107.8 (9)
H27A—C27A—H27B108.0C7B—C26'—H26E110.1
O3A—C28A—O4A122.3 (6)C27'—C26'—H26E110.1
O3A—C28A—C27A126.1 (6)C7B—C26'—H26F110.1
O4A—C28A—C27A111.5 (5)C27'—C26'—H26F110.1
O4A—C29A—H29A109.5H26E—C26'—H26F108.5
O4A—C29A—H29B109.5C28'—C27'—C26'109.3 (13)
H29A—C29A—H29B109.5C28'—C27'—H27E109.8
O4A—C29A—H29C109.5C26'—C27'—H27E109.8
H29A—C29A—H29C109.5C28'—C27'—H27F109.8
H29B—C29A—H29C109.5C26'—C27'—H27F109.8
C8A—C30A—H30A109.5H27E—C27'—H27F108.3
C8A—C30A—H30B109.5O3'—C28'—O4'116 (2)
H30A—C30A—H30B109.5O3'—C28'—C27'125.9 (19)
C8A—C30A—H30C109.5O4'—C28'—C27'115 (2)
H30A—C30A—H30C109.5C28'—O4'—C29'124 (2)
H30B—C30A—H30C109.5O4'—C29'—H29G109.5
C32A—C31A—C12A128.2 (10)O4'—C29'—H29H109.5
C32A—C31A—H31B115.9H29G—C29'—H29H109.5
C12A—C31A—H31B115.9O4'—C29'—H29I109.5
C31A—C32A—H32A120.0H29G—C29'—H29I109.5
C31A—C32A—H32B120.0H29H—C29'—H29I109.5
H32A—C32A—H32B120.0C8B—C30B—H30D109.5
C13A—C33A—H33A109.5C8B—C30B—H30E109.5
C13A—C33A—H33B109.5H30D—C30B—H30E109.5
H33A—C33A—H33B109.5C8B—C30B—H30F109.5
C13A—C33A—H33C109.5H30D—C30B—H30F109.5
H33A—C33A—H33C109.5H30E—C30B—H30F109.5
H33B—C33A—H33C109.5C32B—C31B—C12B123.8 (8)
C35A—C34A—C17A115.8 (12)C32B—C31B—H31A118.1
C35A—C34A—H34A122.1C12B—C31B—H31A118.1
C17A—C34A—H34A122.1C31B—C32B—H32C120.0
C34A—C35A—H35A120.0C31B—C32B—H32D120.0
C34A—C35A—H35B120.0H32C—C32B—H32D120.0
H35A—C35A—H35B120.0C13B—C33B—H33D109.5
C18A—C36A—H36A109.5C13B—C33B—H33E109.5
C18A—C36A—H36B109.5H33D—C33B—H33E109.5
H36A—C36A—H36B109.5C13B—C33B—H33F109.5
C18A—C36A—H36C109.5H33D—C33B—H33F109.5
H36A—C36A—H36C109.5H33E—C33B—H33F109.5
H36B—C36A—H36C109.5C35B—C34B—C17B125.4 (6)
O1—Fe1B—N2B102.49 (16)C35B—C34B—H34B117.3
O1—Fe1B—N1B102.23 (15)C17B—C34B—H34B117.3
N2B—Fe1B—N1B87.96 (15)C34B—C35B—H35C120.0
O1—Fe1B—N3B100.98 (15)C34B—C35B—H35D120.0
N2B—Fe1B—N3B88.04 (18)H35C—C35B—H35D120.0
N1B—Fe1B—N3B156.77 (16)C18B—C36B—H36D109.5
O1—Fe1B—N4B101.26 (15)C18B—C36B—H36E109.5
N2B—Fe1B—N4B156.25 (16)H36D—C36B—H36E109.5
N1B—Fe1B—N4B87.15 (15)C18B—C36B—H36F109.5
N3B—Fe1B—N4B87.35 (17)H36D—C36B—H36F109.5
C24B—O2B—C25B117.0 (5)H36E—C36B—H36F109.5
C4B—N1B—C1B106.3 (4)
O1—Fe1A—N1A—C4A77.0 (4)N4B—Fe1B—N1B—C1B23.8 (4)
N3A—Fe1A—N1A—C4A102.5 (6)O1—Fe1B—N2B—C6B83.3 (5)
N2A—Fe1A—N1A—C4A23.4 (4)N1B—Fe1B—N2B—C6B18.8 (5)
N4A—Fe1A—N1A—C4A179.0 (4)N3B—Fe1B—N2B—C6B175.9 (5)
O1—Fe1A—N1A—C1A76.2 (5)N4B—Fe1B—N2B—C6B97.0 (6)
N3A—Fe1A—N1A—C1A104.3 (6)O1—Fe1B—N2B—C9B80.9 (4)
N2A—Fe1A—N1A—C1A176.7 (5)N1B—Fe1B—N2B—C9B177.0 (4)
N4A—Fe1A—N1A—C1A25.8 (5)N3B—Fe1B—N2B—C9B19.9 (4)
O1—Fe1A—N2A—C6A78.6 (4)N4B—Fe1B—N2B—C9B98.8 (5)
N3A—Fe1A—N2A—C6A179.3 (4)O1—Fe1B—N3B—C11B78.2 (4)
N1A—Fe1A—N2A—C6A21.4 (4)N2B—Fe1B—N3B—C11B24.2 (4)
N4A—Fe1A—N2A—C6A97.5 (6)N1B—Fe1B—N3B—C11B104.4 (5)
O1—Fe1A—N2A—C9A79.0 (4)N4B—Fe1B—N3B—C11B179.1 (4)
N3A—Fe1A—N2A—C9A23.1 (4)O1—Fe1B—N3B—C14B81.5 (4)
N1A—Fe1A—N2A—C9A179.0 (4)N2B—Fe1B—N3B—C14B176.2 (4)
N4A—Fe1A—N2A—C9A104.9 (6)N1B—Fe1B—N3B—C14B95.9 (5)
O1—Fe1A—N3A—C14A83.2 (5)N4B—Fe1B—N3B—C14B19.5 (4)
N2A—Fe1A—N3A—C14A176.5 (5)O1—Fe1B—N4B—C19B81.2 (4)
N1A—Fe1A—N3A—C14A97.3 (6)N2B—Fe1B—N4B—C19B99.1 (5)
N4A—Fe1A—N3A—C14A19.3 (5)N1B—Fe1B—N4B—C19B20.7 (4)
O1—Fe1A—N3A—C11A76.4 (4)N3B—Fe1B—N4B—C19B178.2 (4)
N2A—Fe1A—N3A—C11A23.9 (4)O1—Fe1B—N4B—C16B81.4 (4)
N1A—Fe1A—N3A—C11A103.1 (6)N2B—Fe1B—N4B—C16B98.3 (5)
N4A—Fe1A—N3A—C11A178.9 (4)N1B—Fe1B—N4B—C16B176.7 (4)
O1—Fe1A—N4A—C16A81.5 (5)N3B—Fe1B—N4B—C16B19.2 (4)
N3A—Fe1A—N4A—C16A20.9 (5)C4B—N1B—C1B—C20B178.7 (5)
N2A—Fe1A—N4A—C16A102.4 (6)Fe1B—N1B—C1B—C20B19.4 (6)
N1A—Fe1A—N4A—C16A178.9 (5)C4B—N1B—C1B—C2B0.6 (5)
O1—Fe1A—N4A—C19A74.9 (5)Fe1B—N1B—C1B—C2B162.5 (3)
N3A—Fe1A—N4A—C19A177.4 (5)C20B—C1B—C2B—C3B177.8 (5)
N2A—Fe1A—N4A—C19A101.2 (6)N1B—C1B—C2B—C3B0.3 (6)
N1A—Fe1A—N4A—C19A24.7 (4)C20B—C1B—C2B—C21B4.7 (8)
C4A—N1A—C1A—C20A175.4 (6)N1B—C1B—C2B—C21B177.3 (5)
Fe1A—N1A—C1A—C20A18.2 (8)C1B—C2B—C3B—C4B1.0 (6)
C4A—N1A—C1A—C2A1.1 (6)C21B—C2B—C3B—C4B176.4 (5)
Fe1A—N1A—C1A—C2A158.4 (4)C1B—C2B—C3B—C22B177.4 (5)
C20A—C1A—C2A—C3A175.6 (6)C21B—C2B—C3B—C22B5.3 (10)
N1A—C1A—C2A—C3A0.8 (7)C1B—N1B—C4B—C5B178.4 (5)
C20A—C1A—C2A—C21A1.5 (10)Fe1B—N1B—C4B—C5B16.6 (7)
N1A—C1A—C2A—C21A177.9 (6)C1B—N1B—C4B—C3B1.3 (5)
C1A—C2A—C3A—C4A0.1 (6)Fe1B—N1B—C4B—C3B163.0 (3)
C21A—C2A—C3A—C4A177.1 (6)C2B—C3B—C4B—N1B1.5 (6)
C1A—C2A—C3A—C22A176.2 (5)C22B—C3B—C4B—N1B177.0 (5)
C21A—C2A—C3A—C22A0.9 (11)C2B—C3B—C4B—C5B178.2 (6)
C1A—N1A—C4A—C5A177.3 (5)C22B—C3B—C4B—C5B3.3 (9)
Fe1A—N1A—C4A—C5A19.5 (7)N1B—C4B—C5B—C6B1.2 (10)
C1A—N1A—C4A—C3A1.1 (6)C3B—C4B—C5B—C6B178.4 (6)
Fe1A—N1A—C4A—C3A158.9 (3)C9B—N2B—C6B—C5B178.6 (6)
C2A—C3A—C4A—N1A0.6 (6)Fe1B—N2B—C6B—C5B11.9 (9)
C22A—C3A—C4A—N1A177.1 (5)C9B—N2B—C6B—C7B1.6 (7)
C2A—C3A—C4A—C5A177.7 (5)Fe1B—N2B—C6B—C7B168.2 (4)
C22A—C3A—C4A—C5A1.3 (8)C4B—C5B—C6B—N2B1.4 (11)
N1A—C4A—C5A—C6A4.0 (8)C4B—C5B—C6B—C7B178.4 (7)
C3A—C4A—C5A—C6A174.1 (5)N2B—C6B—C7B—C8B1.9 (8)
C9A—N2A—C6A—C5A176.4 (4)C5B—C6B—C7B—C8B178.2 (6)
Fe1A—N2A—C6A—C5A15.1 (7)N2B—C6B—C7B—C26'161.6 (6)
C9A—N2A—C6A—C7A0.6 (5)C5B—C6B—C7B—C26'18.2 (11)
Fe1A—N2A—C6A—C7A161.9 (3)N2B—C6B—C7B—C26B152.8 (8)
C4A—C5A—C6A—N2A1.4 (8)C5B—C6B—C7B—C26B27.4 (12)
C4A—C5A—C6A—C7A175.1 (5)C6B—C7B—C8B—C9B1.5 (8)
N2A—C6A—C7A—C8A0.3 (5)C26'—C7B—C8B—C9B159.9 (8)
C5A—C6A—C7A—C8A176.6 (4)C26B—C7B—C8B—C9B150.3 (9)
N2A—C6A—C7A—C26A177.8 (4)C6B—C7B—C8B—C30B178.7 (6)
C5A—C6A—C7A—C26A0.9 (7)C26'—C7B—C8B—C30B17.4 (14)
C6A—C7A—C8A—C9A0.0 (5)C26B—C7B—C8B—C30B32.4 (14)
C26A—C7A—C8A—C9A177.3 (5)C6B—N2B—C9B—C8B0.7 (6)
C6A—C7A—C8A—C30A178.8 (5)Fe1B—N2B—C9B—C8B167.4 (4)
C26A—C7A—C8A—C30A1.5 (8)C6B—N2B—C9B—C10B177.4 (5)
C6A—N2A—C9A—C10A177.0 (4)Fe1B—N2B—C9B—C10B10.7 (7)
Fe1A—N2A—C9A—C10A15.9 (7)C7B—C8B—C9B—N2B0.6 (7)
C6A—N2A—C9A—C8A0.6 (5)C30B—C8B—C9B—N2B177.9 (6)
Fe1A—N2A—C9A—C8A161.6 (3)C7B—C8B—C9B—C10B178.6 (6)
C7A—C8A—C9A—N2A0.4 (5)C30B—C8B—C9B—C10B4.1 (10)
C30A—C8A—C9A—N2A179.2 (5)N2B—C9B—C10B—C11B4.4 (9)
C7A—C8A—C9A—C10A177.2 (5)C8B—C9B—C10B—C11B177.8 (6)
C30A—C8A—C9A—C10A1.7 (8)C14B—N3B—C11B—C10B178.4 (5)
N2A—C9A—C10A—C11A0.2 (8)Fe1B—N3B—C11B—C10B19.0 (7)
C8A—C9A—C10A—C11A177.4 (5)C14B—N3B—C11B—C12B0.6 (6)
C14A—N3A—C11A—C10A179.0 (5)Fe1B—N3B—C11B—C12B162.0 (3)
Fe1A—N3A—C11A—C10A18.4 (7)C9B—C10B—C11B—N3B0.1 (9)
C14A—N3A—C11A—C12A1.0 (6)C9B—C10B—C11B—C12B178.9 (5)
Fe1A—N3A—C11A—C12A163.6 (4)N3B—C11B—C12B—C13B1.4 (6)
C9A—C10A—C11A—N3A1.2 (9)C10B—C11B—C12B—C13B177.6 (5)
C9A—C10A—C11A—C12A178.9 (5)N3B—C11B—C12B—C31B179.7 (5)
N3A—C11A—C12A—C13A0.5 (7)C10B—C11B—C12B—C31B1.3 (9)
C10A—C11A—C12A—C13A177.5 (6)C31B—C12B—C13B—C14B179.7 (6)
N3A—C11A—C12A—C31A177.5 (6)C11B—C12B—C13B—C14B1.5 (6)
C10A—C11A—C12A—C31A0.5 (10)C31B—C12B—C13B—C33B3.3 (11)
C31A—C12A—C13A—C14A178.7 (6)C11B—C12B—C13B—C33B175.6 (6)
C11A—C12A—C13A—C14A1.7 (7)C11B—N3B—C14B—C15B177.7 (5)
C31A—C12A—C13A—C33A0.5 (13)Fe1B—N3B—C14B—C15B14.9 (7)
C11A—C12A—C13A—C33A177.5 (7)C11B—N3B—C14B—C13B0.3 (5)
C11A—N3A—C14A—C15A176.9 (5)Fe1B—N3B—C14B—C13B163.2 (3)
Fe1A—N3A—C14A—C15A14.4 (8)C12B—C13B—C14B—C15B176.8 (5)
C11A—N3A—C14A—C13A2.0 (6)C33B—C13B—C14B—C15B6.0 (9)
Fe1A—N3A—C14A—C13A164.5 (4)C12B—C13B—C14B—N3B1.2 (6)
C12A—C13A—C14A—N3A2.4 (7)C33B—C13B—C14B—N3B176.0 (5)
C33A—C13A—C14A—N3A176.9 (6)N3B—C14B—C15B—C16B0.3 (9)
C12A—C13A—C14A—C15A176.5 (6)C13B—C14B—C15B—C16B177.4 (5)
C33A—C13A—C14A—C15A4.2 (11)C14B—C15B—C16B—N4B0.8 (9)
N3A—C14A—C15A—C16A2.9 (11)C14B—C15B—C16B—C17B179.1 (5)
C13A—C14A—C15A—C16A175.8 (7)C19B—N4B—C16B—C15B178.4 (5)
C19A—N4A—C16A—C15A177.3 (6)Fe1B—N4B—C16B—C15B13.0 (7)
Fe1A—N4A—C16A—C15A17.7 (9)C19B—N4B—C16B—C17B1.7 (5)
C19A—N4A—C16A—C17A2.3 (7)Fe1B—N4B—C16B—C17B167.1 (3)
Fe1A—N4A—C16A—C17A161.9 (4)C15B—C16B—C17B—C18B179.0 (5)
C14A—C15A—C16A—N4A4.9 (12)N4B—C16B—C17B—C18B1.1 (6)
C14A—C15A—C16A—C17A174.6 (6)C15B—C16B—C17B—C34B2.3 (8)
N4A—C16A—C17A—C18A2.2 (9)N4B—C16B—C17B—C34B177.8 (4)
C15A—C16A—C17A—C18A177.3 (7)C16B—C17B—C18B—C19B0.0 (5)
N4A—C16A—C17A—C34A179.1 (6)C34B—C17B—C18B—C19B176.6 (5)
C15A—C16A—C17A—C34A0.4 (11)C16B—C17B—C18B—C36B179.6 (5)
C16A—C17A—C18A—C19A1.2 (9)C34B—C17B—C18B—C36B3.0 (9)
C34A—C17A—C18A—C19A177.5 (7)C16B—N4B—C19B—C20B178.2 (4)
C16A—C17A—C18A—C36A173.2 (7)Fe1B—N4B—C19B—C20B12.5 (6)
C34A—C17A—C18A—C36A3.2 (16)C16B—N4B—C19B—C18B1.6 (5)
C16A—N4A—C19A—C20A177.1 (6)Fe1B—N4B—C19B—C18B167.3 (3)
Fe1A—N4A—C19A—C20A17.2 (9)C17B—C18B—C19B—N4B1.0 (5)
C16A—N4A—C19A—C18A1.5 (7)C36B—C18B—C19B—N4B179.4 (4)
Fe1A—N4A—C19A—C18A161.4 (4)C17B—C18B—C19B—C20B178.8 (4)
C17A—C18A—C19A—C20A178.5 (7)C36B—C18B—C19B—C20B0.8 (8)
C36A—C18A—C19A—C20A3.7 (12)N1B—C1B—C20B—C19B1.4 (8)
C17A—C18A—C19A—N4A0.2 (8)C2B—C1B—C20B—C19B179.2 (5)
C36A—C18A—C19A—N4A175.0 (6)N4B—C19B—C20B—C1B2.2 (8)
N4A—C19A—C20A—C1A1.6 (11)C18B—C19B—C20B—C1B178.0 (5)
C18A—C19A—C20A—C1A179.9 (7)C2B—C3B—C22B—C23B107.5 (7)
N1A—C1A—C20A—C19A1.3 (11)C4B—C3B—C22B—C23B70.7 (7)
C2A—C1A—C20A—C19A177.3 (6)C3B—C22B—C23B—C24B67.5 (7)
C2A—C3A—C22A—C23A95.1 (7)C25B—O2B—C24B—O1B0.7 (8)
C4A—C3A—C22A—C23A80.6 (7)C25B—O2B—C24B—C23B177.1 (5)
C3A—C22A—C23A—C24A178.1 (5)C22B—C23B—C24B—O1B33.7 (8)
C25A—O2A—C24A—O1A3.1 (8)C22B—C23B—C24B—O2B148.6 (5)
C25A—O2A—C24A—C23A176.0 (5)C8B—C7B—C26B—C27B124.5 (11)
C22A—C23A—C24A—O1A5.4 (8)C6B—C7B—C26B—C27B90.9 (12)
C22A—C23A—C24A—O2A175.4 (5)C26'—C7B—C26B—C27B11.9 (11)
C8A—C7A—C26A—C27A96.3 (6)C7B—C26B—C27B—C28B174.3 (11)
C6A—C7A—C26A—C27A80.6 (6)C26B—C27B—C28B—O3B145.0 (18)
C7A—C26A—C27A—C28A162.9 (5)C26B—C27B—C28B—O4B71 (2)
C29A—O4A—C28A—O3A6.3 (8)O3B—C28B—O4B—C29B11 (3)
C29A—O4A—C28A—C27A171.6 (5)C27B—C28B—O4B—C29B154.8 (18)
C26A—C27A—C28A—O3A108.6 (7)C8B—C7B—C26'—C27'119.1 (11)
C26A—C27A—C28A—O4A69.2 (6)C6B—C7B—C26'—C27'82.1 (11)
C13A—C12A—C31A—C32A143.7 (14)C26B—C7B—C26'—C27'19.5 (12)
C11A—C12A—C31A—C32A39.9 (17)C7B—C26'—C27'—C28'146.7 (16)
C18A—C17A—C34A—C35A18.6 (16)C26'—C27'—C28'—O3'44 (5)
C16A—C17A—C34A—C35A165.4 (10)C26'—C27'—C28'—O4'159 (3)
O1—Fe1B—N1B—C4B81.3 (4)O3'—C28'—O4'—C29'24 (5)
N2B—Fe1B—N1B—C4B21.0 (4)C27'—C28'—O4'—C29'176 (2)
N3B—Fe1B—N1B—C4B101.3 (5)C13B—C12B—C31B—C32B26.9 (12)
N4B—Fe1B—N1B—C4B177.8 (4)C11B—C12B—C31B—C32B154.5 (8)
O1—Fe1B—N1B—C1B77.1 (4)C18B—C17B—C34B—C35B27.1 (9)
N2B—Fe1B—N1B—C1B179.5 (4)C16B—C17B—C34B—C35B157.0 (6)
N3B—Fe1B—N1B—C1B100.3 (5)
 

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