Table 1 Selected bond lengths, angles determined by X–ray and DFT calculation of BPhIM.

C1–C2

1.384

1.399

1.409

C2–C1–C6

121.7

121.1

118.3

C1–C6

1.382

1.397

1.409

C2–C1–Br18/N18

119.19

119.43

120.80

C1–Br18/N18

1.901

1.923

1.401

C6–C1–Br18/N18

119.14

119.42

120.85

C2–C3

1.388

1.395

1.391

C1–C2–C3

119.2

119.2

120.7

C3–C4

1.396

1.409

1.410

C2–C3–C4

120.15

120.99

121.31

C4–C5

1.393

1.411

1.412

C3–C4–C5

119.3

118.5

117.8

C4–N17

1.419

1.401

1.402

C3–C4–N17

117.3

118.29

117.93

C5–C6

1.385

1.397

1.393

C5–C4–N17

123.25

123.1

124.3

C7–C8

1.454

1.457

1.459

C4–C5–C6

120.9

120.9

121.1

C7 = N17

1.283

1.289

1.290

C1–C6–C5

118.7

119.2

120.8

C8–C9

1.396

1.412

1.412

C8–C7–N17

123.8

123.0

122.7

C8–C13

1.406

1.403

1.403

C7–C8–C9

119.0

121.3

121.3

C9–C10

1.387

1.387

1.387

C7–C8–C13

122.1

119.8

120.1

C10–C11

1.384

1.425

1.423

C9–C8–C13

118.9

118.8

118.6

C10–O15

1.358

1.369

1.371

C8–C9–C10

120.5

121.0

121.2

C11–C12

1.407

1.401

1.401

C9–C10–C11

120.3

119.9

119.9

C14–O16

1.431

1.430

1.429

C9–C10–O15

118.94

123.31

123.1

C12–C13

1.372

1.398

1.399

C11–C10–O15

121.5

116.8

116.9

C11–O16

1.358

1.358

1.361

C10–C11–C12

119.5

119.1

119.0

C10–C11–O16

114.60

115.69

115.77

C12–C11–O16

125.18

125.19

125.21

C11–C12–C13

120.2

120.5

120.5

C8–C13–C12

120.5

120.7

120.7

C11–C16–C14

117.28

117.97

117.80

C4–N17–C7

119.6

119.7

120.4