Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806014486/jh2009sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806014486/jh2009Isup2.hkl |
CCDC reference: 608429
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.006 Å
- Disorder in main residue
- R factor = 0.038
- wR factor = 0.090
- Data-to-parameter ratio = 10.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc.
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 27.48 From the CIF: _reflns_number_total 2107 Count of symmetry unique reflns 2112 Completeness (_total/calc) 99.76% 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
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku/MSC, 2004); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR97; program(s) used to refine structure: CRYSTALS (Watkin et al., 1996); molecular graphics: please provide; software used to prepare material for publication: CrystalStructure.
C16H16BrNO4 | F(000) = 744.00 |
Mr = 366.21 | Dx = 1.537 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 11047 reflections |
a = 7.121 (3) Å | θ = 3.1–27.5° |
b = 8.492 (3) Å | µ = 2.62 mm−1 |
c = 26.171 (7) Å | T = 296 K |
V = 1582.6 (9) Å3 | Block, colorless |
Z = 4 | 0.30 × 0.30 × 0.28 mm |
Rigaku R-AXIS RAPID diffractometer | 1154 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.060 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −9→9 |
Tmin = 0.456, Tmax = 0.480 | k = −10→11 |
15633 measured reflections | l = −32→33 |
2107 independent reflections |
Refinement on F2 | w = 1/[1.0900σ(Fo2)]/(4Fo2) |
R[F2 > 2σ(F2)] = 0.038 | (Δ/σ)max < 0.001 |
wR(F2) = 0.090 | Δρmax = 0.55 e Å−3 |
S = 1.00 | Δρmin = −0.51 e Å−3 |
2107 reflections | Extinction correction: Larson (1970), equation 22 |
209 parameters | Extinction coefficient: 168 (28) |
H-atom parameters constrained |
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Br1 | −0.44284 (10) | 0.66745 (6) | 0.46801 (2) | 0.1003 (2) | |
O11 | 0.324 (2) | 0.2189 (8) | 0.4192 (4) | 0.076 (3) | 0.50 |
O2 | 0.6756 (5) | 0.2287 (3) | 0.19741 (9) | 0.0681 (10) | |
O3 | 0.9146 (5) | 0.0488 (3) | 0.24860 (11) | 0.0601 (10) | |
O4 | 0.9066 (5) | 0.0348 (3) | 0.35116 (11) | 0.0778 (12) | |
O12 | 0.375 (2) | 0.2747 (12) | 0.4326 (4) | 0.084 (3) | 0.50 |
N1 | 0.3647 (5) | 0.3834 (4) | 0.35329 (12) | 0.0576 (12) | |
C1 | 0.2871 (8) | 0.3487 (5) | 0.39889 (17) | 0.0709 (18) | |
C2 | 0.5122 (7) | 0.3017 (4) | 0.32860 (14) | 0.0534 (14) | |
C3 | 0.5218 (6) | 0.3113 (4) | 0.27546 (12) | 0.0488 (12) | |
C4 | 0.6580 (6) | 0.2315 (5) | 0.25006 (13) | 0.0476 (13) | |
C5 | 0.7865 (6) | 0.1386 (5) | 0.27545 (14) | 0.0478 (13) | |
C6 | 0.7742 (7) | 0.1319 (5) | 0.32864 (17) | 0.0565 (15) | |
C7 | 0.6403 (7) | 0.2123 (5) | 0.35534 (14) | 0.0539 (14) | |
C8 | 0.5862 (9) | 0.3466 (5) | 0.16953 (16) | 0.091 (2) | |
C9 | 1.0932 (8) | 0.1228 (6) | 0.24731 (19) | 0.082 (2) | |
C10 | 0.9055 (9) | 0.0219 (5) | 0.40477 (17) | 0.087 (2) | |
C11 | 0.1135 (7) | 0.4332 (5) | 0.41397 (14) | 0.0556 (14) | |
C12 | 0.0431 (8) | 0.4052 (5) | 0.46224 (13) | 0.0685 (16) | |
C13 | −0.1210 (8) | 0.4754 (5) | 0.47798 (14) | 0.0673 (17) | |
C14 | −0.2183 (7) | 0.5713 (5) | 0.44556 (16) | 0.0655 (16) | |
C15 | −0.1497 (9) | 0.6000 (6) | 0.39740 (17) | 0.0766 (18) | |
C16 | 0.0152 (8) | 0.5299 (6) | 0.38222 (16) | 0.0762 (19) | |
H3 | 0.4363 | 0.3738 | 0.2579 | 0.059* | |
H13 | −0.1684 | 0.4570 | 0.5105 | 0.081* | |
H12 | 0.1096 | 0.3397 | 0.4842 | 0.082* | |
H16 | 0.0624 | 0.5509 | 0.3498 | 0.092* | |
H15 | −0.2167 | 0.6659 | 0.3756 | 0.092* | |
H7 | 0.6356 | 0.2069 | 0.3908 | 0.065* | |
H83 | 0.6234 | 0.3378 | 0.1344 | 0.109* | |
H91 | 1.1397 | 0.1367 | 0.2814 | 0.098* | |
H103 | 1.0199 | −0.0264 | 0.4163 | 0.105* | |
H81 | 0.4526 | 0.3342 | 0.1721 | 0.109* | |
H82 | 0.6216 | 0.4482 | 0.1824 | 0.109* | |
H92 | 1.1792 | 0.0584 | 0.2283 | 0.099* | |
H93 | 1.0815 | 0.2236 | 0.2310 | 0.099* | |
H102 | 0.8941 | 0.1248 | 0.4196 | 0.105* | |
H101 | 0.8005 | −0.0417 | 0.4150 | 0.105* | |
H111 | 0.3133 | 0.4546 | 0.3359 | 0.069* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.0921 (5) | 0.1292 (5) | 0.0797 (3) | 0.0341 (5) | 0.0358 (3) | 0.0096 (3) |
O11 | 0.089 (10) | 0.070 (6) | 0.069 (7) | 0.026 (6) | 0.038 (5) | 0.032 (5) |
O2 | 0.082 (2) | 0.077 (2) | 0.0454 (15) | 0.019 (2) | 0.0049 (17) | −0.0001 (15) |
O3 | 0.051 (2) | 0.0523 (18) | 0.0774 (19) | 0.011 (2) | 0.011 (2) | −0.0070 (15) |
O4 | 0.082 (3) | 0.083 (2) | 0.0683 (19) | 0.021 (2) | −0.002 (2) | 0.0085 (17) |
O12 | 0.093 (10) | 0.100 (7) | 0.058 (5) | 0.031 (8) | 0.004 (4) | 0.011 (6) |
N1 | 0.070 (3) | 0.053 (2) | 0.0501 (19) | 0.007 (2) | 0.015 (2) | 0.0114 (16) |
C1 | 0.076 (4) | 0.074 (3) | 0.063 (3) | 0.014 (3) | 0.012 (2) | 0.018 (2) |
C2 | 0.059 (3) | 0.048 (2) | 0.053 (2) | 0.001 (2) | 0.009 (2) | −0.005 (2) |
C3 | 0.048 (3) | 0.052 (2) | 0.046 (2) | −0.004 (2) | −0.002 (2) | 0.0052 (19) |
C4 | 0.045 (2) | 0.050 (2) | 0.048 (2) | −0.006 (2) | 0.009 (2) | −0.005 (2) |
C5 | 0.047 (3) | 0.047 (2) | 0.050 (2) | −0.005 (2) | −0.002 (2) | −0.004 (2) |
C6 | 0.057 (3) | 0.052 (2) | 0.060 (2) | 0.006 (3) | −0.006 (2) | 0.001 (2) |
C7 | 0.056 (3) | 0.061 (3) | 0.045 (2) | 0.006 (2) | 0.002 (2) | 0.005 (2) |
C8 | 0.115 (5) | 0.106 (4) | 0.051 (2) | 0.009 (5) | −0.012 (3) | −0.000 (2) |
C9 | 0.071 (4) | 0.091 (4) | 0.085 (3) | 0.018 (4) | 0.013 (3) | −0.014 (3) |
C10 | 0.106 (5) | 0.089 (3) | 0.068 (2) | −0.001 (4) | −0.035 (3) | 0.018 (2) |
C11 | 0.060 (3) | 0.058 (2) | 0.049 (2) | 0.007 (2) | 0.013 (2) | 0.005 (2) |
C12 | 0.079 (4) | 0.075 (3) | 0.051 (2) | 0.017 (3) | 0.016 (2) | 0.008 (2) |
C13 | 0.085 (4) | 0.070 (3) | 0.047 (2) | 0.009 (3) | 0.016 (2) | 0.002 (2) |
C14 | 0.076 (4) | 0.065 (3) | 0.056 (2) | 0.003 (3) | 0.014 (2) | −0.001 (2) |
C15 | 0.084 (4) | 0.088 (3) | 0.058 (2) | 0.025 (3) | 0.016 (3) | 0.018 (2) |
C16 | 0.079 (4) | 0.094 (4) | 0.055 (2) | 0.025 (3) | 0.026 (2) | 0.015 (2) |
Br1—C14 | 1.889 (5) | C12—C13 | 1.375 (7) |
O11—O12 | 0.693 (18) | C13—C14 | 1.365 (6) |
O11—C1 | 1.251 (10) | C14—C15 | 1.374 (6) |
O2—C4 | 1.384 (4) | C15—C16 | 1.375 (8) |
O2—C8 | 1.392 (6) | N1—H111 | 0.841 |
O3—C5 | 1.381 (5) | C3—H3 | 0.930 |
O3—C9 | 1.419 (7) | C7—H7 | 0.930 |
O4—C6 | 1.384 (6) | C8—H83 | 0.960 |
O4—C10 | 1.407 (5) | C8—H81 | 0.960 |
O12—C1 | 1.250 (14) | C8—H82 | 0.960 |
N1—C1 | 1.348 (5) | C9—H91 | 0.960 |
N1—C2 | 1.415 (6) | C9—H92 | 0.960 |
C1—C11 | 1.483 (7) | C9—H93 | 0.960 |
C2—C3 | 1.395 (5) | C10—H103 | 0.960 |
C2—C7 | 1.378 (6) | C10—H102 | 0.960 |
C3—C4 | 1.357 (6) | C10—H101 | 0.960 |
C4—C5 | 1.379 (6) | C12—H12 | 0.930 |
C5—C6 | 1.396 (5) | C13—H13 | 0.930 |
C6—C7 | 1.365 (6) | C15—H15 | 0.930 |
C11—C12 | 1.380 (5) | C16—H16 | 0.930 |
C11—C16 | 1.362 (6) | ||
Br1···C13 | 3.578 (4) | H12···H13 | 2.977 |
O11···C10 | 3.438 (16) | H12···H7 | 3.299 |
O11···C13 | 3.181 (11) | H12···H102 | 2.923 |
O2···N1 | 3.232 (4) | H12···H102 | 3.245 |
O2···C16 | 3.470 (6) | H12···H101 | 3.427 |
O3···C16 | 3.464 (5) | H16···O2 | 2.699 |
O12···C12 | 3.368 (13) | H16···O3 | 2.580 |
O12···C13 | 3.161 (12) | H16···C5 | 3.529 |
N1···O2 | 3.232 (4) | H16···C8 | 3.580 |
C3···C9 | 3.524 (7) | H16···C9 | 2.839 |
C6···C8 | 3.530 (7) | H16···H83 | 3.333 |
C7···C8 | 3.560 (7) | H16···H92 | 2.672 |
C8···C6 | 3.530 (7) | H16···H93 | 2.770 |
C8···C7 | 3.560 (7) | H15···O4 | 3.316 |
C9···C3 | 3.524 (7) | H15···C8 | 3.267 |
C9···C16 | 3.565 (6) | H15···C9 | 3.355 |
C10···O11 | 3.438 (16) | H15···C10 | 3.237 |
C12···O12 | 3.368 (13) | H15···H83 | 3.254 |
C13···Br1 | 3.578 (4) | H15···H103 | 3.286 |
C13···O11 | 3.181 (11) | H15···H81 | 2.535 |
C13···O12 | 3.161 (12) | H15···H92 | 2.881 |
C16···O2 | 3.470 (6) | H15···H93 | 2.993 |
C16···O3 | 3.464 (5) | H15···H101 | 2.692 |
C16···C9 | 3.565 (6) | H7···C14 | 3.565 |
Br1···H83 | 3.306 | H7···H12 | 3.299 |
Br1···H103 | 3.268 | H7···H82 | 3.442 |
Br1···H101 | 3.321 | H83···Br1 | 3.306 |
O11···H13 | 2.369 | H83···O11 | 3.548 |
O11···H12 | 3.283 | H83···H16 | 3.333 |
O11···H83 | 3.548 | H83···H15 | 3.254 |
O11···H103 | 3.005 | H83···H103 | 3.089 |
O11···H82 | 3.536 | H83···H101 | 3.440 |
O11···H102 | 3.162 | H83···H111 | 3.376 |
O2···H3 | 3.330 | H91···N1 | 3.239 |
O2···H16 | 2.699 | H91···C2 | 3.244 |
O2···H92 | 3.562 | H91···C3 | 3.103 |
O2···H111 | 2.487 | H91···C8 | 3.395 |
O3···H3 | 2.913 | H91···H3 | 2.983 |
O3···H16 | 2.580 | H91···H82 | 2.520 |
O3···H93 | 2.813 | H91···H111 | 3.293 |
O3···H111 | 2.858 | H103···Br1 | 3.268 |
O4···H15 | 3.316 | H103···O11 | 3.005 |
O4···H81 | 3.132 | H103···C15 | 3.430 |
O4···H82 | 3.550 | H103···H13 | 2.991 |
O4···H93 | 3.408 | H103···H15 | 3.286 |
O12···H13 | 2.486 | H103···H83 | 3.089 |
O12···H12 | 2.911 | H81···O4 | 3.132 |
N1···H91 | 3.239 | H81···C5 | 3.385 |
C1···H13 | 3.529 | H81···C6 | 2.999 |
C1···H102 | 3.426 | H81···C7 | 3.356 |
C2···H91 | 3.244 | H81···C15 | 3.452 |
C2···H82 | 3.162 | H81···H15 | 2.535 |
C2···H92 | 3.434 | H81···H92 | 3.382 |
C3···H91 | 3.103 | H81···H93 | 3.200 |
C3···H82 | 3.430 | H81···H101 | 3.092 |
C3···H92 | 3.477 | H82···O11 | 3.536 |
C3···H92 | 2.991 | H82···O4 | 3.550 |
C3···H93 | 3.426 | H82···C2 | 3.162 |
C4···H3 | 3.118 | H82···C3 | 3.430 |
C4···H82 | 3.588 | H82···C4 | 3.588 |
C4···H92 | 3.061 | H82···C5 | 3.504 |
C4···H111 | 3.261 | H82···C6 | 3.234 |
C5···H3 | 2.887 | H82···C7 | 3.079 |
C5···H16 | 3.529 | H82···C9 | 3.116 |
C5···H81 | 3.385 | H82···H7 | 3.442 |
C5···H82 | 3.504 | H82···H91 | 2.520 |
C5···H92 | 3.574 | H82···H92 | 2.890 |
C5···H111 | 3.382 | H92···O2 | 3.562 |
C6···H3 | 3.489 | H92···C2 | 3.434 |
C6···H81 | 2.999 | H92···C3 | 3.477 |
C6···H82 | 3.234 | H92···C3 | 2.991 |
C7···H81 | 3.356 | H92···C4 | 3.061 |
C7···H82 | 3.079 | H92···C5 | 3.574 |
C8···H16 | 3.580 | H92···C15 | 3.315 |
C8···H15 | 3.267 | H92···C16 | 3.215 |
C8···H91 | 3.395 | H92···H3 | 3.336 |
C8···H111 | 3.408 | H92···H3 | 3.176 |
C9···H3 | 3.254 | H92···H16 | 2.672 |
C9···H16 | 2.839 | H92···H15 | 2.881 |
C9···H15 | 3.355 | H92···H81 | 3.382 |
C9···H82 | 3.116 | H92···H82 | 2.890 |
C10···H15 | 3.237 | H92···H93 | 3.558 |
C11···H102 | 3.053 | H93···O3 | 2.813 |
C12···H102 | 2.836 | H93···O4 | 3.408 |
C13···H12 | 3.438 | H93···C3 | 3.426 |
C13···H102 | 3.348 | H93···C15 | 3.554 |
C14···H7 | 3.565 | H93···C16 | 3.458 |
C14···H101 | 3.385 | H93···H3 | 2.916 |
C15···H103 | 3.430 | H93···H16 | 2.770 |
C15···H81 | 3.452 | H93···H15 | 2.993 |
C15···H92 | 3.315 | H93···H81 | 3.200 |
C15···H93 | 3.554 | H93···H92 | 3.558 |
C15···H101 | 3.097 | H102···O11 | 3.162 |
C16···H92 | 3.215 | H102···C1 | 3.426 |
C16···H93 | 3.458 | H102···C11 | 3.053 |
H3···O2 | 3.330 | H102···C12 | 2.836 |
H3···O3 | 2.913 | H102···C13 | 3.348 |
H3···C4 | 3.118 | H102···H12 | 2.923 |
H3···C5 | 2.887 | H102···H12 | 3.245 |
H3···C6 | 3.489 | H101···Br1 | 3.321 |
H3···C9 | 3.254 | H101···C14 | 3.385 |
H3···H91 | 2.983 | H101···C15 | 3.097 |
H3···H92 | 3.336 | H101···H12 | 3.427 |
H3···H92 | 3.176 | H101···H15 | 2.692 |
H3···H93 | 2.916 | H101···H83 | 3.440 |
H13···O11 | 2.369 | H101···H81 | 3.092 |
H13···O12 | 2.486 | H111···O2 | 2.487 |
H13···C1 | 3.529 | H111···O3 | 2.858 |
H13···H12 | 2.977 | H111···C4 | 3.261 |
H13···H103 | 2.991 | H111···C5 | 3.382 |
H12···O11 | 3.283 | H111···C8 | 3.408 |
H12···O12 | 2.911 | H111···H83 | 3.376 |
H12···C13 | 3.438 | H111···H91 | 3.293 |
O12—O11—C1 | 73.9 (12) | C11—C16—C15 | 121.6 (4) |
C4—O2—C8 | 117.9 (3) | C1—N1—H111 | 117.3 |
C5—O3—C9 | 111.1 (3) | C2—N1—H111 | 115.4 |
C6—O4—C10 | 117.8 (3) | C2—C3—H3 | 119.7 |
O11—O12—C1 | 74.0 (15) | C4—C3—H3 | 120.7 |
C1—N1—C2 | 127.0 (3) | C2—C7—H7 | 120.7 |
O11—C1—N1 | 118.9 (7) | C6—C7—H7 | 120.8 |
O11—C1—C11 | 119.2 (8) | O2—C8—H83 | 108.6 |
O12—C1—N1 | 121.9 (8) | O2—C8—H81 | 109.7 |
O12—C1—C11 | 118.2 (8) | O2—C8—H82 | 110.0 |
N1—C1—C11 | 118.1 (4) | H83—C8—H81 | 109.5 |
N1—C2—C3 | 117.6 (3) | H83—C8—H82 | 109.5 |
N1—C2—C7 | 122.0 (3) | H81—C8—H82 | 109.5 |
C3—C2—C7 | 120.4 (4) | O3—C9—H91 | 109.9 |
C2—C3—C4 | 119.6 (3) | O3—C9—H92 | 109.4 |
O2—C4—C3 | 124.1 (3) | O3—C9—H93 | 109.1 |
O2—C4—C5 | 114.2 (3) | H91—C9—H92 | 109.5 |
C3—C4—C5 | 121.6 (3) | H91—C9—H93 | 109.5 |
O3—C5—C4 | 120.6 (3) | H92—C9—H93 | 109.5 |
O3—C5—C6 | 121.8 (3) | O4—C10—H103 | 109.9 |
C4—C5—C6 | 117.5 (4) | O4—C10—H102 | 109.4 |
O4—C6—C5 | 114.0 (4) | O4—C10—H101 | 109.0 |
O4—C6—C7 | 123.8 (3) | H103—C10—H102 | 109.5 |
C5—C6—C7 | 122.3 (4) | H103—C10—H101 | 109.5 |
C2—C7—C6 | 118.5 (3) | H102—C10—H101 | 109.5 |
C1—C11—C12 | 117.6 (4) | C11—C12—H12 | 119.0 |
C1—C11—C16 | 123.9 (3) | C13—C12—H12 | 120.4 |
C12—C11—C16 | 118.4 (4) | C12—C13—H13 | 120.7 |
C11—C12—C13 | 120.5 (4) | C14—C13—H13 | 119.1 |
C12—C13—C14 | 120.3 (3) | C14—C15—H15 | 119.1 |
Br1—C14—C13 | 119.6 (3) | C16—C15—H15 | 121.4 |
Br1—C14—C15 | 120.7 (3) | C11—C16—H16 | 119.1 |
C13—C14—C15 | 119.7 (4) | C15—C16—H16 | 119.3 |
C14—C15—C16 | 119.5 (4) | ||
O12—O11—C1—N1 | 104.9 (17) | C7—C2—C3—C4 | 0.2 (5) |
O12—O11—C1—C11 | −97.4 (19) | C2—C3—C4—O2 | 177.6 (4) |
C8—O2—C4—C3 | 19.1 (6) | C2—C3—C4—C5 | 1.0 (6) |
C8—O2—C4—C5 | −164.1 (4) | O2—C4—C5—O3 | −2.0 (6) |
C9—O3—C5—C4 | 100.5 (4) | O2—C4—C5—C6 | −178.2 (3) |
C9—O3—C5—C6 | −83.4 (5) | C3—C4—C5—O3 | 174.9 (4) |
C10—O4—C6—C5 | 179.5 (4) | C3—C4—C5—C6 | −1.3 (6) |
C10—O4—C6—C7 | −1.7 (6) | O3—C5—C6—O4 | 3.1 (6) |
O11—O12—C1—N1 | −94.5 (19) | O3—C5—C6—C7 | −175.7 (4) |
O11—O12—C1—C11 | 100.7 (17) | C4—C5—C6—O4 | 179.3 (4) |
C1—N1—C2—C3 | 154.2 (4) | C4—C5—C6—C7 | 0.5 (6) |
C1—N1—C2—C7 | −24.3 (7) | O4—C6—C7—C2 | −178.0 (4) |
C2—N1—C1—O11 | −12.2 (10) | C5—C6—C7—C2 | 0.7 (7) |
C2—N1—C1—O12 | 25.1 (9) | C1—C11—C12—C13 | −177.7 (4) |
C2—N1—C1—C11 | −170.1 (4) | C1—C11—C16—C15 | 177.1 (4) |
O11—C1—C11—C12 | 26.8 (9) | C12—C11—C16—C15 | 0.6 (7) |
O11—C1—C11—C16 | −149.7 (8) | C16—C11—C12—C13 | −1.0 (7) |
O12—C1—C11—C12 | −10.0 (9) | C11—C12—C13—C14 | 1.4 (7) |
O12—C1—C11—C16 | 173.5 (8) | C12—C13—C14—Br1 | −179.7 (3) |
N1—C1—C11—C12 | −175.4 (4) | C12—C13—C14—C15 | −1.3 (7) |
N1—C1—C11—C16 | 8.1 (7) | Br1—C14—C15—C16 | 179.3 (4) |
N1—C2—C3—C4 | −178.3 (3) | C13—C14—C15—C16 | 0.9 (7) |
N1—C2—C7—C6 | 177.4 (4) | C14—C15—C16—C11 | −0.6 (8) |
C3—C2—C7—C6 | −1.0 (6) |
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