Bond Lengths (\(\mathring{\mathrm{A}})\) Bond Lengths (\(\mathring{\mathrm{A}})\) Bond Lengths (\(\mathring{\mathrm{A}})\) Bond Lengths (\(\mathring{\mathrm{A}})\) Bond Lengths (\(\mathring{\mathrm{A}})\) Bond Lengths (\(\mathring{\mathrm{A}})\)
Experimental Experimental Calculated Experimental Experimental Calculated
AB1 AB1 AB1 AB2 AB2 AB2
Br1\(-\)C3 1.876(8) 1.88(2) Br1\(-\)C3 1.868(5) 1.8682(2)
N2\(-\)C4 1.351(10) 1.37(2) N2\(-\)C4 1.351(6) 1.3500(2)
Br2\(-\)C5 1.980(8) 2.01(2) Br2\(-\)C5 1.954(5) 1.9543(2)
N2\(-\)C6 1.419(10) 1.42(2) N2\(-\)C6 1.524(7) 1.425(2)
N1\(-\)N2 1.374(9) 1.354(2) N1\(-\)N2 1.368(6) 1.368(2)
N1\(-\)C2 1.321(12) 1.32(2) N1\(-\)C2 1.334(8) 1.333(2)
N3\(-\)C11 1.477(7) 1.476(2)
N4\(-\)C9 1.479(8) 1.478(2)
N4\(-\)O1 1.223(7) 1.223(2)
N3\(-\)O3 1.216(7) 1.216(2)
Bond Angles( \()\) Bond Angles( \()\) Bond Angles( \()\) Bond Angles( \()\) Bond Angles( \()\) Bond Angles( \()\)
AB1 AB1 AB1 AB2 AB2 AB2
N2\(-\)N1\(-\)C2 106.1(7) 106.6(2) N2\(-\)N1\(-\)C2 104.0(4) 103.99(2)
N1\(-\)N2\(-\)C4 109.8(6) 111.8(2) N1\(-\)N2\(-\)C4 113.1(4) 113.1(2)
N1\(-\)N2\(-\)C6 118.7(6) 118.5(2) N1\(-\)N2\(-\)C6 118.4(4) 118.39(2)
Br1\(-\)C3\(-\)C2 126.4(6) 126.8(2) Br1\(-\)C3\(-\)C2 127.4(4) 127.4(2)
Br1\(-\)C3\(-\)C4 126.2(9) 126.2(2) Br1\(-\)C3\(-\)C4 124.7(4) 124.7(2)
Br2\(-\)C5\(-\)C4 111.5(5) 113.5(2) Br2\(-\)C5\(-\)C4 112.3(3) 112.3(2)
\(N2-\)C6\(-\)C7 120.2(7) 120.9(2) \(N2-\)C6\(-\)C7 119.4(5) 119.31(2)
\(C4-\)N2\(-\)C6 129.5(9) 129.4(2) \(C4-\)N2\(-\)C6 128.3(4) 128.27(2)
\(C1-\)C2\(-\)C3 131.5(6) 129.02(2) \(C1-\)C2\(-\)C3 128.4(6) 128.38(2)
\(N2-\)C6\(-\)C11 119.9(7) 118.5(2) \(N2-\)C6\(-\)C11 121.8(5) 121.78(2)
\(N3-\)C11\(-\)C10 117.1(5) 117.1(2)
\(N4-\)C9\(-\)C10 118.1(5) 118.1(2)
\(O1-\)N4\(-\)O2 125.0(6) 124.98(2)
\(O3-\)N4\(-\)O4 124.5(5) 124.49(2)