S. number Bond lengths Calculated Exp. Bond angles Calculated Exp. 1
(1, 2) 1.3795 1.363
(2, 1, 6)116.5065 116.5 2
(1, 6)1.3975 1.399
(2, 1, 28)122.364 — 3
(1, 28)1.0821 —
(6, 1, 28)121.1293 — 4
(2, 3)1.4157 1.403
(1, 2, 3)121.6696 121.6 5
(2, 27)1.0826 —
(1, 2, 27)121.4181 — 6
(3, 4)1.3939 1.384
(3, 2, 27)116.9123 — 7
(3, 7)1.4717 1.466
(2, 3, 4)120.0707 120.9 8
(4, 5)1.4039 1.411
(2, 3, 7)120.5299 121.4 9
(4, 10)1.3573 1.352
(4, 3, 7)119.3901 117.8 10
(5, 6)1.3991 1.374
(3, 4, 5)119.8451 118.8 11
(5, 24)1.4389 1.431
(3, 4, 10)122.4041 124.0 12
(6, 26)1.3621 1.355
(5, 4, 10)117.7498 117.2 13
(7, 9)1.4724 1.443
(4, 5, 6)117.6428 117.9 14
(7, 11)1.2273 1.238
(4, 5, 24)136.2417 135.7 15
(8, 9)1.3672 1.353
(6, 5, 24)106.1152 106.3 16
(8, 10)1.3712 1.366
(1, 6, 5)124.264 124.4 17
(8, 13)1.4743 1.474
(1, 6, 26)125.9683 125.1 18
(9, 12)1.3632 1.365
(5, 6, 26)109.7673 110.5 19
(12, 31)1.4406 1.454
(3, 7, 9)114.5711 115.3 20
(13, 14)1.4043 1.395
(3, 7, 11)122.8728 122.5 21
(13, 18)1.4055 1.389
(9, 7, 11)122.5555 122.1 22
(14, 15)1.391 1.388
(9, 8, 10)120.8623 120.9 23
(14, 19)1.0793 —
(9, 8, 13)127.8731 127.8 24
(15, 16)1.3929 1.390
(10, 8, 13)111.2639 111.3 25
(15, 20)1.0841 —
(7, 9, 8)121.7683 122.4 26
(16, 17)1.3936 1.367
(7, 9, 12)119.0806 117.7 27
(16, 21)1.0841 —
(8, 9, 12)119.0731 119.8 28
(17, 18)1.3894 1.388
(4, 10, 8)120.97 119.6 29
(17, 22)1.0842 —
(9, 12, 31)116.681 113.6 30
(18, 23)1.0818 —
(8, 13, 14)122.193 121.2 31
(24, 25)1.3531 1.335
(8, 13, 18)119.157 120.1 32
(24, 29)1.0773 —
(14, 13, 18)118.6442 118.7 33
(25, 26)1.3737 1.377
(13, 14, 15)120.2939 121.0 34
(25, 30)1.0771 —
(13, 14, 19)119.5231 — 35
(31, 32)1.0891 —
(15, 14, 19)120.1826 — 36
(31, 33)1.0884 —
(14, 15, 16)120.6002 119.1 37
(31, 34)1.0949 —
(14, 15, 20)119.3481 — 38 — — —
(16, 15, 20)120.051 — 39 — — —
(15, 16, 17)119.5338 120.1 40 — — —
(15, 16, 21)120.2524 — 41 — — —
(17, 16, 21)120.2136 — 42 — — —
(16, 17, 18)120.2358 120.9 43 — — —
(16, 17, 22)120.136 — 44 — — —
(18, 17, 22)119.6282 — 45 — — —
(13, 18, 17)120.6874 120.0 46 — — —
(13, 18, 23)119.4489 — 47 — — —
(17, 18, 23)119.8616 — 48 — — —
(5, 24, 25)105.5988 105.5 49 — — —
(5, 24, 29)127.7368 — 50 — — —
(25, 24, 29)126.6633 — 51 — — —
(24, 25, 26)112.0571 112.3 52 — — —
(24, 25, 30)132.815 — 53 — — —
(26, 25, 30)115.1279 — 54 — — —
(6, 26, 25)106.4614 105.4 55 — — —
(12, 31, 32)105.499 — 56 — — —
(12, 31, 33)110.6157 — 57 — — —
(12, 31, 34)110.2584 — 58 — — —
(32, 31, 33)110.4607 — 59 — — —
(32, 31, 34)109.3804 — 60 — — —
(33, 31, 34)110.5095 —
