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In the title compound, C22H20BrNO2, there are two independent mol­ecules having the same absolute configuration, although the crystal structure has a pseudo-center of symmetry. The oxime group is anti to the benzene ring of the 6-6-6 fused ring system.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805013966/is6073sup1.cif
Contains datablocks global, 3

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805013966/is60733sup2.hkl
Contains datablock 3

CCDC reference: 274444

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.035 Å
  • R factor = 0.063
  • wR factor = 0.231
  • Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C26
Author Response: See _publ_section_exptl_refinement

Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 35 Perc. PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 82 PerFit PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C33
Author Response: See _publ_section_exptl_refinement
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C34
PLAT335_ALERT_2_B Large Benzene C-C Range          C24    -C29           0.28 Ang.
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         35
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C39    -   C40    ...       1.27 Ang.
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C38    -   C51    ...       1.58 Ang.

Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.55 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT213_ALERT_2_C Atom C10 has ADP max/min Ratio ............. 3.10 prolat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N7
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C37
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C40
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43
Author Response: See _publ_section_exptl_refinement
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C49
Author Response: See _publ_section_exptl_refinement
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C36
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C42
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C17    -   C18    ...       1.42 Ang.
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C16    -   C17    ...       1.41 Ang.
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C19    -   C20    ...       1.41 Ang.
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C41    -   C42    ...       1.38 Ang.
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C25    -   C26    ...       1.23 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C34    -   C37    ...       1.53 Ang.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C50    -   C51    ...       1.53 Ang.
PLAT721_ALERT_1_C Bond    Calc     0.94000, Rep     0.95100 Dev...       0.01 Ang.
              C41  -H41A    1.555   1.555

Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 3466 Count of symmetry unique reflns 3475 Completeness (_total/calc) 99.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 28 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 33 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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) and DIRDIF94 (Beurskens 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.

(+)-(4aR,9aS)-O-(4-Bromobenzoyl)-N-(3-methylanthracen-9-ylidene)hydroxylamine top
Crystal data top
C22H20BrNO2F(000) = 840
Mr = 410.31Dx = 1.429 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 10.536 (2) ÅCell parameters from 25 reflections
b = 19.225 (5) Åθ = 10.0–11.6°
c = 9.500 (2) ŵ = 2.18 mm1
β = 97.67 (2)°T = 298 K
V = 1907.1 (7) Å3Prism, colorless
Z = 40.50 × 0.45 × 0.30 mm
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.098
ω–2θ scansθmax = 25.0°
Absorption correction: integration
(Higashi, 1999)
h = 120
Tmin = 0.389, Tmax = 0.552k = 022
3670 measured reflectionsl = 1111
3466 independent reflections3 standard reflections every 150 reflections
1224 reflections with I > 2σ(I) intensity decay: 1.4%
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.1051P)2 + 1.0533P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.063(Δ/σ)max = 0.018
wR(F2) = 0.231Δρmax = 0.24 e Å3
S = 0.98Δρmin = 0.43 e Å3
3466 reflectionsAbsolute structure: (Flack, 1983), no Friedel pairs
459 parametersAbsolute structure parameter: 0.02 (3)
H-atom parameters constrained
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*/Ueq
Br10.9823 (3)0.2998 (2)0.2312 (3)0.150 (1)
Br20.4885 (3)0.2109 (2)0.2557 (2)0.141 (1)
O30.336 (1)0.2528 (9)0.222 (1)0.106 (5)
O40.422 (1)0.1793 (7)0.389 (1)0.071 (4)
O50.160 (1)0.1554 (9)0.315 (1)0.118 (5)
O60.091 (1)0.0899 (9)0.123 (1)0.092 (5)
N70.296 (2)0.155 (1)0.405 (2)0.094 (6)
N80.219 (2)0.069 (1)0.125 (2)0.081 (5)
C90.810 (2)0.282 (1)0.253 (2)0.095 (8)
C100.713 (3)0.302 (1)0.156 (2)0.101 (8)
C110.590 (2)0.287 (1)0.169 (2)0.092 (6)
C120.560 (2)0.253 (1)0.294 (2)0.070 (5)
C130.662 (2)0.232 (1)0.392 (2)0.088 (7)
C140.782 (3)0.250 (1)0.373 (2)0.116 (9)
C150.422 (2)0.229 (1)0.283 (2)0.070 (6)
C160.287 (2)0.095 (1)0.463 (2)0.077 (6)
C170.399 (2)0.058 (1)0.514 (2)0.092 (7)
C180.472 (2)0.0774 (9)0.645 (2)0.086 (5)
C190.600 (2)0.040 (1)0.683 (2)0.114 (7)
C200.603 (2)0.032 (2)0.656 (2)0.102 (8)
C210.513 (3)0.062 (1)0.571 (2)0.099 (7)
C220.384 (2)0.024 (1)0.500 (2)0.081 (5)
C230.270 (2)0.047 (1)0.562 (2)0.105 (8)
C240.158 (2)0.001 (2)0.503 (2)0.105 (8)
C250.031 (3)0.029 (2)0.528 (3)0.12 (1)
C260.066 (3)0.006 (2)0.492 (4)0.17 (1)
C270.064 (2)0.073 (2)0.432 (3)0.123 (8)
C280.055 (2)0.107 (1)0.426 (2)0.076 (6)
C290.160 (2)0.070 (1)0.471 (2)0.070 (6)
C300.707 (2)0.074 (1)0.726 (3)0.136 (9)
C310.306 (2)0.192 (1)0.233 (3)0.112 (8)
C320.227 (2)0.211 (1)0.354 (2)0.107 (7)
C330.095 (3)0.193 (1)0.343 (2)0.124 (9)
C340.065 (2)0.157 (1)0.234 (2)0.074 (6)
C350.155 (2)0.139 (1)0.118 (2)0.100 (8)
C360.281 (2)0.153 (1)0.127 (2)0.091 (7)
C370.073 (3)0.137 (1)0.220 (3)0.116 (9)
C380.213 (2)0.010 (1)0.063 (2)0.078 (7)
C390.097 (2)0.0365 (10)0.000 (2)0.063 (5)
C400.040 (2)0.065 (1)0.095 (2)0.109 (7)
C410.084 (2)0.098 (1)0.020 (2)0.104 (6)
C420.080 (2)0.135 (1)0.104 (3)0.083 (6)
C430.020 (3)0.128 (1)0.180 (2)0.105 (7)
C440.142 (2)0.083 (1)0.127 (2)0.094 (6)
C450.249 (2)0.128 (1)0.068 (2)0.093 (7)
C460.371 (3)0.091 (2)0.011 (2)0.098 (8)
C470.486 (3)0.121 (1)0.019 (2)0.109 (8)
C480.583 (3)0.087 (2)0.085 (3)0.1297 (1)*
C490.578 (3)0.024 (2)0.145 (3)0.1531 (1)*
C500.459 (2)0.015 (2)0.136 (2)0.124 (9)
C510.346 (2)0.028 (2)0.065 (2)0.106 (8)
C520.183 (2)0.187 (1)0.159 (2)0.104 (7)
H100.73100.32710.07480.1217*
H110.52400.29950.09550.1097*
H130.64680.20440.47210.1048*
H140.84970.24000.44670.1398*
H170.45420.06940.44630.1104*
H18A0.48900.12590.64160.1034*
H18B0.42110.06850.71870.1034*
H19A0.66060.06120.63100.1368*
H19B0.62650.04620.78200.1368*
H210.52370.10940.54990.1187*
H220.37140.03550.40190.0973*
H23A0.25020.09340.53680.1257*
H23B0.28580.04260.66290.1257*
H250.02630.07420.56850.1476*
H260.14610.01330.50550.2024*
H270.14200.09550.39530.1475*
H280.05960.15360.39260.0909*
H30A0.67330.11410.76550.1630*
H30B0.76110.08780.65800.1630*
H30C0.75570.04780.79890.1630*
H320.25500.23410.43280.1281*
H330.02930.20670.41630.1496*
H350.12940.11850.03570.1202*
H360.34700.13550.05920.1091*
H390.03630.00500.04630.0758*
H40A0.02010.03090.16090.1314*
H40B0.09330.09970.14320.1314*
H41A0.14390.06170.00140.1244*
H41B0.11390.12910.08650.1244*
H430.01620.15160.26920.1266*
H440.16600.05430.20090.1132*
H45A0.26730.15880.14070.1111*
H45B0.22150.15420.00760.1111*
H470.49760.16810.00880.1308*
H480.66430.10870.09220.1552*
H490.65420.00360.19310.1842*
H500.45220.06040.17080.1486*
H52A0.17730.22700.09880.1247*
H52B0.17160.20130.25260.1247*
H52C0.26490.16650.16060.1247*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.144 (2)0.187 (4)0.121 (2)0.090 (3)0.024 (1)0.006 (2)
Br20.147 (2)0.158 (3)0.114 (2)0.081 (2)0.009 (1)0.017 (2)
O30.073 (10)0.12 (1)0.12 (1)0.033 (9)0.006 (8)0.037 (9)
O40.066 (9)0.077 (10)0.067 (8)0.003 (7)0.002 (6)0.010 (7)
O50.14 (1)0.11 (1)0.093 (9)0.01 (1)0.014 (8)0.036 (8)
O60.10 (1)0.10 (1)0.073 (9)0.001 (10)0.008 (7)0.023 (9)
N70.09 (1)0.08 (1)0.11 (1)0.01 (1)0.027 (10)0.03 (1)
N80.06 (1)0.10 (2)0.08 (1)0.013 (10)0.006 (8)0.00 (1)
C90.15 (2)0.10 (2)0.05 (1)0.04 (2)0.06 (1)0.03 (1)
C100.15 (2)0.11 (2)0.05 (1)0.07 (2)0.04 (1)0.01 (1)
C110.12 (2)0.10 (2)0.06 (1)0.01 (2)0.023 (10)0.02 (1)
C120.08 (1)0.07 (1)0.06 (1)0.00 (1)0.021 (10)0.010 (10)
C130.09 (2)0.11 (2)0.07 (1)0.02 (2)0.01 (1)0.00 (1)
C140.12 (2)0.16 (3)0.06 (1)0.04 (2)0.01 (1)0.03 (1)
C150.08 (2)0.09 (2)0.05 (1)0.03 (1)0.02 (1)0.01 (1)
C160.11 (2)0.06 (2)0.06 (1)0.01 (1)0.00 (1)0.00 (1)
C170.08 (1)0.13 (2)0.07 (1)0.04 (2)0.01 (1)0.01 (1)
C180.11 (1)0.09 (1)0.061 (10)0.02 (1)0.009 (10)0.017 (10)
C190.09 (1)0.11 (2)0.13 (2)0.00 (1)0.01 (1)0.04 (1)
C200.10 (2)0.13 (2)0.08 (1)0.01 (2)0.02 (1)0.01 (2)
C210.17 (2)0.07 (1)0.07 (1)0.03 (1)0.06 (1)0.03 (1)
C220.09 (1)0.09 (2)0.062 (10)0.01 (1)0.006 (9)0.00 (1)
C230.10 (2)0.13 (2)0.08 (1)0.01 (2)0.02 (1)0.01 (1)
C240.09 (2)0.14 (3)0.10 (2)0.03 (2)0.06 (1)0.06 (2)
C250.09 (2)0.15 (2)0.12 (2)0.06 (2)0.01 (2)0.05 (2)
C260.14 (3)0.18 (4)0.19 (3)0.06 (2)0.00 (2)0.01 (3)
C270.06 (2)0.17 (3)0.14 (2)0.03 (2)0.04 (1)0.02 (2)
C280.07 (1)0.10 (1)0.06 (1)0.01 (1)0.008 (9)0.024 (10)
C290.10 (2)0.07 (1)0.052 (10)0.05 (1)0.03 (1)0.03 (1)
C300.12 (2)0.15 (2)0.14 (2)0.04 (2)0.04 (2)0.02 (2)
C310.10 (2)0.08 (2)0.14 (2)0.04 (1)0.06 (1)0.00 (2)
C320.11 (2)0.07 (2)0.13 (2)0.02 (1)0.01 (1)0.02 (1)
C330.17 (2)0.10 (2)0.09 (1)0.01 (2)0.02 (2)0.04 (2)
C340.10 (2)0.06 (1)0.06 (1)0.02 (1)0.02 (1)0.01 (1)
C350.09 (2)0.12 (2)0.09 (1)0.04 (2)0.01 (1)0.02 (1)
C360.10 (2)0.08 (2)0.09 (1)0.03 (1)0.00 (1)0.02 (1)
C370.14 (2)0.05 (1)0.14 (2)0.01 (1)0.05 (2)0.02 (1)
C380.09 (2)0.12 (2)0.032 (9)0.02 (2)0.032 (10)0.01 (1)
C390.08 (1)0.06 (1)0.06 (1)0.01 (1)0.008 (10)0.01 (1)
C400.12 (2)0.14 (2)0.07 (1)0.02 (1)0.02 (1)0.06 (1)
C410.08 (1)0.13 (2)0.10 (2)0.01 (1)0.02 (1)0.02 (1)
C420.06 (1)0.08 (2)0.12 (2)0.01 (1)0.02 (1)0.03 (1)
C430.17 (2)0.09 (1)0.06 (1)0.03 (1)0.01 (1)0.004 (10)
C440.09 (1)0.14 (2)0.06 (1)0.03 (1)0.032 (9)0.05 (1)
C450.11 (2)0.07 (1)0.11 (1)0.03 (1)0.08 (1)0.01 (1)
C460.12 (2)0.10 (2)0.09 (2)0.01 (2)0.06 (2)0.04 (1)
C470.10 (2)0.14 (2)0.09 (1)0.01 (2)0.03 (1)0.05 (1)
C500.11 (2)0.18 (2)0.07 (1)0.01 (2)0.02 (1)0.03 (2)
C510.11 (2)0.12 (2)0.08 (1)0.00 (2)0.00 (1)0.05 (1)
C520.13 (2)0.11 (2)0.07 (1)0.02 (1)0.01 (1)0.00 (1)
Geometric parameters (Å, º) top
BR1—C91.88 (2)C28—C291.33 (3)
BR2—C312.00 (2)C28—H280.950
O3—C151.11 (2)C30—H30A0.949
O4—N71.43 (2)C30—H30B0.949
O4—C151.39 (2)C30—H30C0.951
O5—C371.25 (3)C31—C321.38 (3)
O6—N81.40 (2)C31—C361.30 (3)
O6—C371.32 (3)C32—C331.45 (4)
N7—C161.29 (3)C32—H320.951
N8—C381.28 (3)C33—C341.32 (3)
C9—C101.34 (3)C33—H330.951
C9—C141.36 (3)C34—C351.40 (3)
C10—C111.34 (4)C34—C371.52 (4)
C10—H100.950C35—C361.37 (3)
C11—C121.43 (3)C35—H350.950
C11—H110.950C36—H360.950
C12—C131.39 (3)C38—C391.57 (3)
C12—C151.52 (3)C38—C511.58 (4)
C13—C141.35 (4)C39—C401.27 (3)
C13—H130.950C39—C441.63 (3)
C14—H140.951C39—H390.948
C16—C171.39 (3)C40—C411.54 (3)
C16—C291.43 (3)C40—H40A0.950
C17—C181.42 (2)C40—H40B0.951
C17—C221.60 (3)C41—C421.38 (3)
C17—H170.951C41—H41A0.951
C18—C191.54 (3)C41—H41B0.950
C18—H18A0.952C42—C431.36 (3)
C18—H18B0.950C42—C521.52 (3)
C19—C201.39 (4)C43—C441.58 (3)
C19—H19A0.950C43—H430.950
C19—H19B0.949C44—C451.47 (3)
C20—C211.30 (3)C44—H440.950
C20—C301.46 (4)C45—C461.50 (4)
C21—C221.60 (3)C45—H45A0.950
C21—H210.949C45—H45B0.950
C22—C231.47 (3)C46—C471.34 (4)
C22—H220.949C46—C511.46 (4)
C23—C241.55 (4)C47—C481.30 (4)
C23—H23A0.949C47—H470.952
C23—H23B0.951C48—C491.35 (5)
C24—C251.50 (4)C48—H480.950
C24—C291.36 (4)C49—C501.45 (4)
C25—C261.24 (5)C49—H490.950
C25—H250.948C50—C511.53 (4)
C26—C271.41 (5)C50—H500.948
C26—H260.950C52—H52A0.950
C27—C281.42 (3)C52—H52B0.951
C27—H270.949C52—H52C0.949
N7—O4—C15113 (1)H30A—C30—H30C109.5
N8—O6—C37114 (1)H30B—C30—H30C109.5
O4—N7—C16117 (1)BR2—C31—C32110 (1)
O6—N8—C38104 (1)BR2—C31—C36118 (1)
BR1—C9—C10121 (1)C32—C31—C36129 (2)
BR1—C9—C14119 (1)C31—C32—C33110 (2)
C10—C9—C14118 (2)C31—C32—H32124.4
C9—C10—C11122 (2)C33—C32—H32124.9
C9—C10—H10119.2C32—C33—C34121 (2)
C11—C10—H10118.8C32—C33—H33119.2
C10—C11—C12120 (1)C34—C33—H33119.7
C10—C11—H11120.1C33—C34—C35122 (2)
C12—C11—H11119.8C33—C34—C37122 (2)
C11—C12—C13117 (1)C35—C34—C37115 (1)
C11—C12—C15113 (1)C34—C35—C36117 (1)
C13—C12—C15126 (1)C34—C35—H35121.1
C12—C13—C14118 (1)C36—C35—H35121.1
C12—C13—H13120.5C31—C36—C35117 (1)
C14—C13—H13120.5C31—C36—H36121.4
C9—C14—C13123 (2)C35—C36—H36121.4
C9—C14—H14118.5O5—C37—O6122 (2)
C13—C14—H14118.5O5—C37—C34118 (2)
O3—C15—O4125 (2)O6—C37—C34117 (1)
O3—C15—C12127 (2)N8—C38—C39132 (1)
O4—C15—C12104 (1)N8—C38—C51114 (1)
N7—C16—C17119 (2)C39—C38—C51112 (2)
N7—C16—C29115 (2)C38—C39—C40113 (1)
C17—C16—C29124 (2)C38—C39—C44108 (1)
C16—C17—C18120 (2)C38—C39—H39104.7
C16—C17—C22113 (1)C40—C39—C44120 (1)
C16—C17—H17102.8C40—C39—H39104.5
C18—C17—C22111 (1)C44—C39—H39104.5
C18—C17—H17102.9C39—C40—C41107 (1)
C22—C17—H17103.0C39—C40—H40A109.9
C17—C18—C19116 (1)C39—C40—H40B109.9
C17—C18—H18A107.8C41—C40—H40A109.9
C17—C18—H18B107.7C41—C40—H40B109.8
C19—C18—H18A107.7H40A—C40—H40B109.4
C19—C18—H18B107.8C40—C41—C42119 (1)
H18A—C18—H18B109.3C40—C41—H41A106.9
C18—C19—C20117 (1)C40—C41—H41B107.0
C18—C19—H19A107.5C42—C41—H41A107.1
C18—C19—H19B107.5C42—C41—H41B107.2
C20—C19—H19A107.5H41A—C41—H41B109.4
C20—C19—H19B107.5C41—C42—C43121 (1)
H19A—C19—H19B109.6C41—C42—C52122 (1)
C19—C20—C21121 (2)C43—C42—C52116 (1)
C19—C20—C30119 (2)C42—C43—C44122 (1)
C21—C20—C30118 (2)C42—C43—H43118.8
C20—C21—C22124 (2)C44—C43—H43118.8
C20—C21—H21117.7C39—C44—C43103 (1)
C22—C21—H21117.8C39—C44—C45108 (1)
C17—C22—C21110 (1)C39—C44—H44111.3
C17—C22—C23109 (1)C43—C44—C45110 (1)
C17—C22—H22108.1C43—C44—H44111.4
C21—C22—C23112 (1)C45—C44—H44111.3
C21—C22—H22108.1C44—C45—C46115 (1)
C23—C22—H22108.1C44—C45—H45A108.0
C22—C23—C24107 (1)C44—C45—H45B108.0
C22—C23—H23A109.9C46—C45—H45A107.9
C22—C23—H23B109.9C46—C45—H45B107.9
C24—C23—H23A109.9H45A—C45—H45B109.4
C24—C23—H23B109.8C45—C46—C47125 (2)
H23A—C23—H23B109.4C45—C46—C51111 (2)
C23—C24—C25111 (2)C47—C46—C51118 (2)
C23—C24—C29128 (2)C46—C47—C48120 (2)
C25—C24—C29117 (2)C46—C47—H47119.7
C24—C25—C26117 (3)C48—C47—H47119.4
C24—C25—H25121.3C47—C48—C49126 (2)
C26—C25—H25121.6C47—C48—H48117.0
C25—C26—C27124 (3)C49—C48—H48116.8
C25—C26—H26117.7C48—C49—C50120 (2)
C27—C26—H26118.2C48—C49—H49119.8
C26—C27—C28119 (2)C50—C49—H49119.3
C26—C27—H27120.0C49—C50—C51112 (2)
C28—C27—H27120.4C49—C50—H50124.1
C27—C28—C29116 (2)C51—C50—H50123.9
C27—C28—H28121.8C38—C51—C46126 (2)
C29—C28—H28122.0C38—C51—C50113 (2)
C16—C29—C24111 (2)C46—C51—C50119 (2)
C16—C29—C28123 (2)C42—C52—H52A109.4
C24—C29—C28123 (2)C42—C52—H52B109.4
C20—C30—H30A109.4C42—C52—H52C109.5
C20—C30—H30B109.4H52A—C52—H52B109.4
C20—C30—H30C109.4H52A—C52—H52C109.6
H30A—C30—H30B109.6H52B—C52—H52C109.5
BR1—C9—C10—C11178 (1)C21—C22—C23—C24170 (1)
BR1—C9—C14—C13175 (2)C22—C17—C16—C2933 (2)
BR2—C31—C32—C33175 (1)C22—C21—C20—C30173 (2)
BR2—C31—C36—C35177 (1)C22—C23—C24—C25163 (1)
O3—C15—O4—N76 (2)C22—C23—C24—C2934 (3)
O3—C15—C12—C1131 (3)C23—C24—C25—C26176 (2)
O3—C15—C12—C13165 (2)C23—C24—C29—C28176 (1)
O4—N7—C16—C172 (2)C24—C25—C26—C270 (5)
O4—N7—C16—C29177 (1)C24—C29—C28—C278 (2)
O4—C15—C12—C11161 (1)C25—C24—C29—C2816 (3)
O4—C15—C12—C131 (2)C25—C26—C27—C287 (5)
O5—C37—O6—N87 (3)C26—C25—C24—C2912 (3)
O5—C37—C34—C330 (3)C26—C27—C28—C294 (3)
O5—C37—C34—C35174 (2)C31—C32—C33—C344 (3)
O6—N8—C38—C392 (2)C31—C36—C35—C3411 (3)
O6—N8—C38—C51174 (1)C32—C31—C36—C3513 (3)
O6—C37—C34—C33167 (2)C32—C33—C34—C354 (3)
O6—C37—C34—C3517 (3)C32—C33—C34—C37179 (2)
N7—O4—C15—C12174 (1)C33—C32—C31—C369 (3)
N7—C16—C17—C1877 (2)C33—C34—C35—C367 (3)
N7—C16—C17—C22146 (1)C36—C35—C34—C37176 (2)
N7—C16—C29—C24166 (1)C37—O6—N8—C38158 (1)
N7—C16—C29—C282 (2)C38—C39—C40—C41170 (1)
N8—O6—C37—C34174 (1)C38—C39—C44—C43179 (1)
N8—C38—C39—C4072 (2)C38—C39—C44—C4562 (2)
N8—C38—C39—C44152 (2)C38—C51—C46—C4513 (3)
N8—C38—C51—C46172 (2)C38—C51—C46—C47170 (2)
N8—C38—C51—C502 (2)C38—C51—C50—C49176 (2)
C9—C10—C11—C123 (3)C39—C38—C51—C4614 (3)
C9—C14—C13—C128 (3)C39—C38—C51—C50175 (1)
C10—C9—C14—C136 (3)C39—C40—C41—C4243 (2)
C10—C11—C12—C134 (3)C39—C44—C43—C4214 (2)
C10—C11—C12—C15169 (2)C39—C44—C45—C4666 (2)
C11—C10—C9—C144 (3)C40—C39—C38—C5199 (2)
C11—C12—C13—C146 (3)C40—C39—C44—C4347 (2)
C14—C13—C12—C15169 (2)C40—C39—C44—C4570 (2)
C15—O4—N7—C16157 (1)C40—C41—C42—C4317 (3)
C16—C17—C18—C19173 (2)C40—C41—C42—C52160 (1)
C16—C17—C22—C21175 (1)C41—C40—C39—C4459 (2)
C16—C17—C22—C2351 (2)C41—C42—C43—C445 (3)
C16—C29—C24—C2314 (3)C42—C43—C44—C45101 (2)
C16—C29—C24—C25174 (1)C43—C44—C45—C46179 (1)
C16—C29—C28—C27175 (1)C44—C39—C38—C5135 (1)
C17—C16—C29—C2414 (2)C44—C43—C42—C52172 (1)
C17—C16—C29—C28177 (1)C44—C45—C46—C47164 (2)
C17—C18—C19—C2041 (2)C44—C45—C46—C5139 (2)
C17—C22—C21—C2014 (2)C45—C46—C47—C48171 (2)
C17—C22—C23—C2447 (2)C45—C46—C51—C50177 (2)
C18—C17—C16—C29102 (2)C46—C47—C48—C498 (4)
C18—C17—C22—C2135 (2)C46—C51—C50—C4913 (3)
C18—C17—C22—C2388 (1)C47—C46—C51—C5019 (3)
C18—C19—C20—C2117 (3)C47—C48—C49—C501 (4)
C18—C19—C20—C30161 (2)C48—C47—C46—C5116 (3)
C19—C18—C17—C2249 (2)C48—C49—C50—C514 (3)
C19—C20—C21—C226 (3)C48—C49—C50—C514 (3)
C20—C21—C22—C23107 (2)
 

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