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In the crystal structure of the title compound, [Co(C44H28N4)(NO2)]·C6H6, the CoIII atom has a distorted square–pyramidal coordination, with the nitro ligand at the apical position. The Co—N(nitro) bond distance is 1.880 (3) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802005160/na6150sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802005160/na6150Isup2.hkl
Contains datablock I

CCDC reference: 183770

Key indicators

  • Single-crystal X-ray study
  • T = 297 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.057
  • wR factor = 0.175
  • Data-to-parameter ratio = 9.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.50 From the CIF: _reflns_number_total 7257 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8057 Completeness (_total/calc) 90.07% Alert C: < 95% complete REFNR_01 Alert C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.6278 Proportion of unique data used 0.7409 Ratio reflections to parameters 9.6190
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

Computing details top

Data collection: WinAFC Diffractometer Control Software (Rigaku, 1999); cell refinement: WinAFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Co(C44H28N4)(NO2)]·C6H6Z = 2
Mr = 795.78F(000) = 824.0
Triclinic, P1Dx = 1.360 Mg m3
a = 12.352 (2) ÅMo Kα radiation, λ = 0.7107 Å
b = 13.616 (5) ÅCell parameters from 23 reflections
c = 12.118 (3) Åθ = 11.1–12.4°
α = 102.47 (2)°µ = 0.49 mm1
β = 102.31 (2)°T = 297 K
γ = 85.59 (2)°Prism, dark red
V = 1943.2 (9) Å30.5 × 0.5 × 0.35 mm
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.014
θ–2θ scansθmax = 26.5°, θmin = 2.5°
Absorption correction: integration
(Coppens et al., 1965)
h = 1515
Tmin = 0.782, Tmax = 0.858k = 1717
7652 measured reflectionsl = 015
7257 independent reflections3 standard reflections every 150 reflections
7257 reflections with I > 2σ(I) intensity decay: 21%
Refinement top
Refinement on F2H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.057 w = 1/[σ2(Fo2) + (0.0936P)2 + 2.0291P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.175(Δ/σ)max = 0.001
S = 1.07Δρmax = 0.85 e Å3
7257 reflectionsΔρmin = 0.89 e Å3
559 parameters
Special details top

Refinement. Refinement using reflections with F2 > 0.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.57920 (3)0.34646 (3)0.84478 (4)0.0333 (2)
O20.6825 (3)0.3964 (2)0.6921 (3)0.0704 (9)
O30.7309 (3)0.2501 (2)0.7281 (3)0.0626 (8)
N40.6768 (2)0.3295 (2)0.7419 (3)0.0422 (7)
N50.5873 (2)0.4931 (2)0.8966 (2)0.0361 (6)
N60.7014 (2)0.3309 (2)0.9720 (2)0.0396 (6)
N70.5454 (2)0.2039 (2)0.8203 (2)0.0379 (6)
N80.4527 (2)0.3635 (2)0.7223 (2)0.0352 (6)
C90.5209 (3)0.5659 (3)0.8489 (3)0.0373 (7)
C100.5462 (3)0.6642 (3)0.9175 (3)0.0478 (9)
C110.6342 (3)0.6529 (3)1.0025 (3)0.0486 (9)
C120.6617 (3)0.5465 (3)0.9863 (3)0.0385 (7)
C130.7566 (3)0.5062 (3)1.0468 (3)0.0375 (7)
C140.7755 (3)0.4032 (3)1.0356 (3)0.0396 (8)
C150.8699 (3)0.3570 (3)1.0981 (3)0.0456 (8)
C160.8522 (3)0.2583 (3)1.0774 (3)0.0497 (9)
C170.7473 (3)0.2414 (3)1.0001 (3)0.0434 (8)
C180.6976 (3)0.1490 (3)0.9635 (3)0.0481 (9)
C190.5991 (3)0.1339 (3)0.8816 (3)0.0449 (8)
C200.5466 (4)0.0384 (3)0.8400 (4)0.061 (1)
C210.4639 (3)0.0496 (3)0.7513 (4)0.055 (1)
C220.4640 (3)0.1512 (3)0.7372 (3)0.0412 (8)
C230.3950 (3)0.1893 (3)0.6478 (3)0.0384 (7)
C240.3955 (3)0.2890 (3)0.6405 (3)0.0356 (7)
C250.3313 (3)0.3299 (3)0.5462 (3)0.0432 (8)
C260.3479 (3)0.4288 (3)0.5709 (3)0.0426 (8)
C270.4212 (3)0.4513 (3)0.6811 (3)0.0354 (7)
C280.4474 (3)0.5475 (3)0.7424 (3)0.0374 (7)
C290.8426 (3)0.5742 (3)1.1270 (3)0.0371 (7)
C300.9223 (3)0.6119 (3)1.0856 (3)0.0525 (10)
C311.0065 (3)0.6685 (3)1.1602 (4)0.058 (1)
C321.0116 (3)0.6885 (3)1.2764 (4)0.0522 (10)
C330.9320 (4)0.6517 (3)1.3180 (3)0.057 (1)
C340.8477 (3)0.5949 (3)1.2447 (3)0.0517 (10)
C350.7519 (4)0.0633 (3)1.0174 (4)0.063 (1)
C360.7192 (10)0.0195 (10)1.079 (1)0.084 (3)0.50
C36*0.7467 (8)0.0777 (7)1.1470 (8)0.052 (2)0.50
C370.772 (2)0.056 (1)1.130 (2)0.117 (6)0.50
C37*0.7995 (10)0.0066 (9)1.2049 (9)0.068 (3)0.50
C380.8571 (8)0.0881 (6)1.1258 (10)0.129 (3)
C390.916 (1)0.062 (1)1.027 (2)0.113 (7)0.50
C39*0.846 (1)0.0877 (10)1.029 (1)0.084 (4)0.50
C400.858 (1)0.0152 (9)0.976 (1)0.072 (3)0.50
C40*0.792 (1)0.0156 (8)0.9720 (9)0.063 (3)0.50
C410.3167 (3)0.1204 (3)0.5593 (3)0.0409 (8)
C420.2063 (3)0.1213 (4)0.5666 (4)0.060 (1)
C430.1330 (4)0.0583 (5)0.4832 (5)0.080 (2)
C440.1702 (5)0.0080 (4)0.3945 (5)0.082 (2)
C450.2765 (5)0.0082 (4)0.3868 (4)0.077 (1)
C460.3516 (4)0.0552 (3)0.4686 (4)0.059 (1)
C470.3983 (3)0.6344 (3)0.6892 (3)0.0411 (8)
C480.2892 (5)0.6626 (5)0.6804 (7)0.107 (3)
C490.2455 (5)0.7385 (6)0.6241 (9)0.137 (3)
C500.3085 (5)0.7896 (4)0.5778 (5)0.083 (2)
C510.4141 (5)0.7609 (4)0.5844 (5)0.080 (2)
C520.4602 (4)0.6855 (4)0.6393 (5)0.070 (1)
C530.7932 (5)0.6197 (5)0.7492 (5)0.078 (1)
C540.8601 (5)0.5661 (4)0.6825 (5)0.072 (1)
C550.9304 (4)0.6140 (5)0.6385 (4)0.083 (2)
C560.9325 (4)0.7189 (5)0.6643 (5)0.079 (2)
C570.8645 (5)0.7723 (4)0.7330 (5)0.080 (2)
C580.7958 (5)0.7216 (5)0.7749 (5)0.087 (2)
H100.50810.72570.90510.0572*
H110.67080.70451.06120.0576*
H150.93390.38991.14570.0546*
H160.90090.20881.10840.0586*
H200.56680.02140.86910.0717*
H210.41420.00070.70650.0641*
H250.28540.29340.47870.0516*
H260.31710.47590.52400.0505*
H300.91960.59941.00520.0617*
H311.06190.69311.13020.0680*
H321.06920.72831.32680.0615*
H330.93450.66541.39850.0680*
H340.79280.57061.27530.0610*
H360.64780.04121.09390.0973*0.50
H36*0.70950.13401.18410.0609*0.50
H370.73260.08721.17280.1409*0.50
H37*0.80210.01081.28510.0783*0.50
H380.89660.13611.16610.1575*
H390.98640.08861.01170.1299*0.50
H39*0.88230.14200.98340.1004*0.50
H400.87920.03250.91200.0837*0.50
H40*0.78200.02830.89130.0748*0.50
H420.18120.16520.62940.0704*
H430.05670.06000.48800.0957*
H440.12130.05330.33830.0950*
H450.30160.05340.32530.0920*
H460.42720.05370.46080.0689*
H480.24330.63140.71570.1271*
H490.16750.75220.61210.1625*
H500.27890.84500.54370.0999*
H510.46010.79290.54890.0946*
H520.53750.66890.64460.0822*
H530.74530.58570.77940.0924*
H540.85950.49430.66530.0851*
H550.97660.57520.59100.0986*
H560.98000.75240.63340.0959*
H570.86530.84380.75170.0953*
H580.74810.75880.82170.1046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0284 (2)0.0383 (3)0.0295 (3)0.0025 (2)0.0028 (2)0.0067 (2)
O20.083 (2)0.064 (2)0.080 (2)0.003 (2)0.043 (2)0.023 (2)
O30.058 (2)0.056 (2)0.075 (2)0.008 (1)0.027 (2)0.004 (1)
N40.036 (2)0.047 (2)0.040 (2)0.009 (1)0.005 (1)0.001 (1)
N50.032 (1)0.041 (2)0.032 (1)0.000 (1)0.000 (1)0.006 (1)
N60.036 (1)0.044 (2)0.033 (1)0.004 (1)0.006 (1)0.007 (1)
N70.033 (1)0.041 (2)0.037 (2)0.003 (1)0.004 (1)0.011 (1)
N80.030 (1)0.042 (2)0.030 (1)0.003 (1)0.000 (1)0.006 (1)
C90.032 (2)0.039 (2)0.037 (2)0.002 (1)0.003 (1)0.007 (1)
C100.044 (2)0.039 (2)0.051 (2)0.006 (2)0.001 (2)0.001 (2)
C110.048 (2)0.045 (2)0.042 (2)0.002 (2)0.001 (2)0.005 (2)
C120.036 (2)0.041 (2)0.033 (2)0.004 (1)0.002 (1)0.000 (1)
C130.033 (2)0.048 (2)0.028 (2)0.006 (1)0.001 (1)0.004 (1)
C140.032 (2)0.051 (2)0.031 (2)0.005 (1)0.006 (1)0.008 (2)
C150.037 (2)0.057 (2)0.036 (2)0.005 (2)0.010 (1)0.010 (2)
C160.043 (2)0.053 (2)0.046 (2)0.000 (2)0.013 (2)0.015 (2)
C170.040 (2)0.045 (2)0.040 (2)0.001 (2)0.008 (2)0.015 (2)
C180.049 (2)0.041 (2)0.047 (2)0.004 (2)0.012 (2)0.015 (2)
C190.043 (2)0.040 (2)0.048 (2)0.003 (2)0.004 (2)0.015 (2)
C200.064 (3)0.045 (2)0.069 (3)0.014 (2)0.015 (2)0.024 (2)
C210.052 (2)0.045 (2)0.059 (2)0.011 (2)0.012 (2)0.013 (2)
C220.034 (2)0.045 (2)0.040 (2)0.009 (1)0.003 (1)0.007 (2)
C230.029 (2)0.046 (2)0.037 (2)0.005 (1)0.002 (1)0.009 (2)
C240.028 (2)0.044 (2)0.030 (2)0.005 (1)0.004 (1)0.006 (1)
C250.036 (2)0.055 (2)0.031 (2)0.005 (2)0.009 (1)0.007 (2)
C260.041 (2)0.049 (2)0.036 (2)0.003 (2)0.006 (1)0.016 (2)
C270.032 (2)0.041 (2)0.032 (2)0.001 (1)0.001 (1)0.012 (1)
C280.032 (2)0.044 (2)0.036 (2)0.002 (1)0.004 (1)0.010 (1)
C290.032 (2)0.043 (2)0.032 (2)0.006 (1)0.004 (1)0.005 (1)
C300.052 (2)0.070 (3)0.035 (2)0.016 (2)0.004 (2)0.010 (2)
C310.046 (2)0.069 (3)0.060 (3)0.021 (2)0.002 (2)0.017 (2)
C320.041 (2)0.051 (2)0.052 (2)0.009 (2)0.010 (2)0.001 (2)
C330.056 (2)0.071 (3)0.034 (2)0.009 (2)0.000 (2)0.003 (2)
C340.044 (2)0.077 (3)0.032 (2)0.015 (2)0.007 (2)0.003 (2)
C350.060 (3)0.047 (2)0.073 (3)0.010 (2)0.029 (2)0.027 (2)
C360.076 (7)0.086 (8)0.103 (10)0.020 (6)0.014 (7)0.060 (8)
C36*0.063 (5)0.053 (5)0.042 (5)0.007 (4)0.008 (4)0.020 (4)
C370.13 (1)0.10 (1)0.16 (2)0.03 (1)0.04 (1)0.10 (1)
C37*0.079 (7)0.077 (7)0.052 (6)0.018 (6)0.008 (5)0.034 (5)
C380.117 (6)0.092 (5)0.168 (9)0.010 (4)0.040 (6)0.079 (5)
C390.086 (9)0.09 (1)0.12 (1)0.058 (9)0.01 (1)0.012 (9)
C39*0.10 (1)0.060 (7)0.061 (7)0.037 (8)0.017 (8)0.002 (5)
C400.080 (8)0.062 (7)0.068 (7)0.026 (6)0.010 (6)0.011 (5)
C40*0.084 (8)0.052 (6)0.044 (5)0.012 (5)0.000 (5)0.009 (4)
C410.038 (2)0.040 (2)0.039 (2)0.008 (1)0.009 (1)0.011 (2)
C420.046 (2)0.071 (3)0.061 (3)0.018 (2)0.000 (2)0.014 (2)
C430.054 (3)0.095 (4)0.088 (4)0.036 (3)0.017 (3)0.029 (3)
C440.098 (4)0.061 (3)0.072 (3)0.044 (3)0.036 (3)0.021 (3)
C450.106 (4)0.062 (3)0.047 (3)0.027 (3)0.007 (3)0.006 (2)
C460.061 (3)0.057 (2)0.051 (2)0.008 (2)0.001 (2)0.001 (2)
C470.042 (2)0.041 (2)0.038 (2)0.004 (1)0.002 (2)0.011 (2)
C480.061 (3)0.129 (5)0.177 (7)0.039 (3)0.057 (4)0.113 (5)
C490.073 (4)0.146 (6)0.243 (10)0.059 (4)0.057 (5)0.142 (7)
C500.095 (4)0.067 (3)0.094 (4)0.020 (3)0.014 (3)0.048 (3)
C510.100 (4)0.072 (3)0.089 (4)0.006 (3)0.037 (3)0.046 (3)
C520.061 (3)0.072 (3)0.093 (4)0.009 (2)0.031 (3)0.040 (3)
C530.072 (3)0.094 (4)0.068 (3)0.017 (3)0.003 (3)0.027 (3)
C540.074 (3)0.073 (3)0.064 (3)0.002 (3)0.014 (3)0.026 (3)
C550.061 (3)0.126 (5)0.053 (3)0.018 (3)0.006 (2)0.023 (3)
C560.060 (3)0.123 (5)0.055 (3)0.021 (3)0.014 (2)0.038 (3)
C570.093 (4)0.074 (3)0.060 (3)0.018 (3)0.016 (3)0.012 (3)
C580.088 (4)0.100 (4)0.068 (3)0.009 (3)0.013 (3)0.006 (3)
Geometric parameters (Å, º) top
Co1—N41.880 (3)C34—H340.951
Co1—N51.962 (3)C35—C361.20 (2)
Co1—N61.949 (3)C35—C36*1.55 (1)
Co1—N71.963 (3)C35—C401.56 (1)
Co1—N81.949 (3)C35—C40*1.22 (1)
O2—N41.211 (5)C36—C371.37 (2)
O3—N41.225 (4)C36—H360.949
N5—C91.382 (4)C36*—C37*1.36 (2)
N5—C121.376 (4)C36*—H36*0.941
N6—C141.382 (4)C37—C381.11 (2)
N6—C171.384 (5)C37—H370.954
N7—C191.378 (5)C37*—C381.64 (1)
N7—C221.381 (4)C37*—H37*0.955
N8—C241.374 (4)C38—C391.63 (2)
N8—C271.390 (5)C38—C39*1.15 (2)
C9—C101.433 (5)C38—H380.943
C9—C281.396 (4)C39—C401.41 (2)
C10—C111.354 (5)C39—H390.961
C10—H100.953C39*—C40*1.37 (2)
C11—C121.443 (5)C39*—H39*0.967
C11—H110.948C40—H400.944
C12—C131.386 (4)C40*—H40*0.938
C13—C141.386 (5)C41—C421.383 (6)
C13—C291.501 (4)C41—C461.380 (6)
C14—C151.430 (5)C42—C431.390 (6)
C15—C161.339 (6)C42—H420.954
C15—H150.952C43—C441.381 (8)
C16—C171.429 (5)C43—H430.956
C16—H160.953C44—C451.336 (9)
C17—C181.385 (5)C44—H440.954
C18—C191.394 (5)C45—C461.396 (6)
C18—C351.503 (6)C45—H450.949
C19—C201.439 (6)C46—H460.957
C20—C211.341 (6)C47—C481.362 (7)
C20—H200.952C47—C521.376 (8)
C21—C221.430 (6)C48—C491.37 (1)
C21—H210.950C48—H480.950
C22—C231.397 (5)C49—C501.36 (1)
C23—C241.380 (5)C49—H490.953
C23—C411.493 (4)C50—C511.323 (9)
C24—C251.437 (5)C50—H500.949
C25—C261.337 (5)C51—C521.366 (8)
C25—H250.952C51—H510.958
C26—C271.431 (4)C52—H520.955
C26—H260.952C53—C541.344 (8)
C27—C281.383 (4)C53—C581.356 (9)
C28—C471.495 (5)C53—H530.952
C29—C301.373 (6)C54—C551.377 (9)
C29—C341.381 (5)C54—H540.956
C30—C311.384 (5)C55—C561.39 (1)
C30—H300.946C55—H550.949
C31—C321.363 (6)C56—C571.367 (8)
C31—H310.952C56—H560.950
C32—C331.368 (7)C57—C581.37 (1)
C32—H320.950C57—H570.951
C33—C341.380 (5)C58—H580.948
C33—H330.947
Co1···C11i3.527 (4)C21···C37v3.50 (2)
Co1···C10i3.582 (4)C21···C37*v3.57 (1)
O2···C51ii3.581 (6)C26···C54ii3.568 (6)
O3···C45iii3.287 (6)C33···C42i3.573 (6)
O3···C32iv3.364 (5)C36*···C49i3.30 (1)
O3···C31iv3.407 (5)C37*···C42v3.59 (1)
O3···C44iii3.551 (6)C39···C40vi2.92 (2)
O3···C50ii3.560 (7)C39···C39vi3.05 (4)
N6···C10i3.582 (5)C39*···C58vii3.55 (1)
N7···C11i3.591 (5)C40···C40vi3.43 (3)
C15···C55iv3.560 (6)
N4—Co1—N597.9 (1)C33—C32—H32121.1
N4—Co1—N691.1 (1)C32—C33—C34121.1 (4)
N4—Co1—N796.7 (1)C32—C33—H33119.6
N4—Co1—N891.3 (1)C34—C33—H33119.3
N5—Co1—N689.2 (1)C29—C34—C33120.1 (4)
N5—Co1—N7165.4 (1)C29—C34—H34120.1
N5—Co1—N890.2 (1)C33—C34—H34119.8
N6—Co1—N790.5 (1)C18—C35—C36129.3 (7)
N6—Co1—N8177.5 (1)C18—C35—C36*113.2 (5)
N7—Co1—N889.6 (1)C18—C35—C40115.8 (6)
Co1—N4—O2118.9 (3)C18—C35—C40*128.9 (7)
Co1—N4—O3117.8 (3)C36—C35—C40114.4 (8)
O2—N4—O3123.3 (4)C36*—C35—C40*117.7 (7)
Co1—N5—C9127.6 (2)C35—C36—C37128 (1)
Co1—N5—C12128.0 (2)C35—C36—C37*120.0 (10)
C9—N5—C12104.4 (3)C35—C36—H36114.7
Co1—N6—C14127.0 (3)C37—C36—H36117.2
Co1—N6—C17126.7 (2)C35—C36*—C37*117.4 (8)
C14—N6—C17104.9 (3)C37*—C36*—H36*121.5
Co1—N7—C19127.4 (2)C36—C37—C38126 (2)
Co1—N7—C22127.8 (2)C36—C37—H37118.0
C19—N7—C22104.8 (3)C38—C37—H37115.4
Co1—N8—C24127.3 (2)C36*—C37*—C38114.9 (9)
Co1—N8—C27126.0 (2)C36*—C37*—H37*122.7
C24—N8—C27104.8 (3)C38—C37*—H37*122.4
N5—C9—C10110.8 (3)C37—C38—C39117 (1)
N5—C9—C28124.6 (3)C37*—C38—C39*116 (1)
C10—C9—C28124.3 (3)C37*—C38—H38115.3
C9—C10—C11107.0 (3)C39—C38—H38114.6
C9—C10—H10126.2C39*—C38—H38127.7
C11—C10—H10126.8C38—C39—C40112 (1)
C10—C11—C12106.4 (3)C38—C39—H39125.6
C10—C11—H11127.0C40—C39—H39122.3
C12—C11—H11126.6C38—C39*—C40*127 (1)
N5—C12—C11110.9 (3)C38—C39*—H39*117.0
N5—C12—C13125.2 (3)C40*—C39*—H39*115.4
C11—C12—C13123.6 (3)C35—C40—C39118 (1)
C12—C13—C14121.8 (3)C35—C40—H40120.5
C12—C13—C29120.2 (3)C39—C40—H40121.0
C14—C13—C29118.0 (3)C35—C40*—C39*125 (1)
N6—C14—C13125.1 (3)C35—C40*—H40*116.4
N6—C14—C15110.1 (3)C39*—C40*—H40*118.6
C13—C14—C15124.5 (3)C23—C41—C42120.1 (3)
C14—C15—C16107.4 (3)C23—C41—C46121.4 (3)
C14—C15—H15126.7C42—C41—C46118.4 (3)
C16—C15—H15125.9C41—C42—C43120.2 (4)
C15—C16—C17107.3 (3)C41—C42—H42119.4
C15—C16—H16126.0C43—C42—H42120.4
C17—C16—H16126.7C42—C43—C44120.4 (5)
N6—C17—C16110.2 (3)C42—C43—H43119.8
N6—C17—C18125.4 (3)C44—C43—H43119.8
C16—C17—C18124.3 (4)C43—C44—C45119.4 (5)
C17—C18—C19122.6 (4)C43—C44—H44121.3
C17—C18—C35117.8 (3)C45—C44—H44119.3
C19—C18—C35119.6 (3)C44—C45—C46121.2 (5)
N7—C19—C18125.2 (3)C44—C45—H45119.1
N7—C19—C20110.4 (3)C46—C45—H45119.6
C18—C19—C20123.9 (4)C41—C46—C45120.3 (4)
C19—C20—C21106.8 (4)C41—C46—H46120.2
C19—C20—H20126.8C45—C46—H46119.5
C21—C20—H20126.4C28—C47—C48122.1 (5)
C20—C21—C22107.4 (3)C28—C47—C52121.2 (4)
C20—C21—H21126.3C48—C47—C52116.6 (5)
C22—C21—H21126.3C47—C48—C49120.4 (7)
N7—C22—C21110.4 (3)C47—C48—H48120.0
N7—C22—C23125.2 (3)C49—C48—H48119.5
C21—C22—C23124.3 (3)C48—C49—C50122.1 (6)
C22—C23—C24122.0 (3)C48—C49—H49118.7
C22—C23—C41118.8 (3)C50—C49—H49119.0
C24—C23—C41119.2 (3)C49—C50—C51117.5 (6)
N8—C24—C23125.7 (3)C49—C50—H50121.6
N8—C24—C25110.5 (3)C51—C50—H50120.9
C23—C24—C25123.8 (3)C50—C51—C52121.9 (6)
C24—C25—C26107.2 (3)C50—C51—H51119.7
C24—C25—H25126.5C52—C51—H51118.4
C26—C25—H25126.3C47—C52—C51121.5 (5)
C25—C26—C27107.4 (3)C47—C52—H52119.4
C25—C26—H26126.6C51—C52—H52119.1
C27—C26—H26126.0C54—C53—C58119.9 (6)
N8—C27—C26110.1 (3)C54—C53—H53119.7
N8—C27—C28125.1 (3)C58—C53—H53120.4
C26—C27—C28124.5 (3)C53—C54—C55120.5 (5)
C9—C28—C27122.6 (3)C53—C54—H54120.2
C9—C28—C47119.2 (3)C55—C54—H54119.3
C27—C28—C47118.2 (3)C54—C55—C56119.6 (5)
C13—C29—C30120.5 (3)C54—C55—H55119.5
C13—C29—C34120.8 (4)C56—C55—H55121.0
C30—C29—C34118.5 (3)C55—C56—C57119.3 (6)
C29—C30—C31120.7 (4)C55—C56—H56120.0
C29—C30—H30119.8C57—C56—H56120.8
C31—C30—H30119.6C56—C57—C58119.3 (6)
C30—C31—C32120.7 (4)C56—C57—H57120.3
C30—C31—H31119.6C58—C57—H57120.5
C32—C31—H31119.6C53—C58—C57121.5 (6)
C31—C32—C33118.8 (4)C53—C58—H58119.4
C31—C32—H32120.0C57—C58—H58119.1
Symmetry codes: (i) x+1, y+1, z+2; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+2, y+1, z+2; (v) x+1, y, z+2; (vi) x+2, y, z+2; (vii) x, y1, z.
 

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