data_shelxl
_audit_creation_method	'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date	12-05-31
_audit_update_record	12-05-31
_chemical_formula_sum	'C39 H24 Bi N3 S6'
_chemical_formula_weight	935.950
_refine_ls_R_factor_all	0.124
_cell_length_a	16.950(3)
_cell_length_b	 9.6195(15)
_cell_length_c	20.795(3)
_cell_angle_alpha	90.000
_cell_angle_beta	93.618(5)
_cell_angle_gamma	90.000
_cell_volume	3383.9(9)
_cell_formula_units_Z	4
_symmetry_int_tables_number	14
_symmetry_space_group_name_H-M	'P 1 21/n 1'
_symmetry_space_group_name_Hall	'-P_2yn'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 '0.500+x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Bi	?	1.200
S	?	1.200
N	?	1.200
C	?	1.200
H	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Bi1 Bi  0.5289(0)  0.1467(0)  0.0551(0)  1.000 4 e ? d Uani  0.03078(14)
S1 S  0.4685(2)  0.3766(3)  0.1007(1)  1.000 4 e ? d Uani  0.0392(7)
S2 S  0.4749(2)  0.1300(3)  0.1837(1)  1.000 4 e ? d Uani  0.0441(7)
S3 S  0.6673(1)  0.2068(3)  0.1226(1)  1.000 4 e ? d Uani  0.0370(7)
S4 S  0.6233(2)  0.3322(3) -0.0033(1)  1.000 4 e ? d Uani  0.0382(7)
S5 S  0.4487(2)  0.1859(4) -0.0744(2)  1.000 4 e ? d Uani  0.0535(10)
S6 S  0.3563(1)  0.0530(3)  0.0224(1)  1.000 4 e ? d Uani  0.0386(7)
N1 N  0.4137(4)  0.375(1)  0.2199(4)  1.000 4 e ? d Uani  0.034(2)
N2 N  0.7627(4)  0.3816(9)  0.0617(4)  1.000 4 e ? d Uani  0.030(2)
N3 N  0.2901(4)  0.1821(9) -0.0833(4)  1.000 4 e ? d Uani  0.034(2)
C1 C  0.4494(5)  0.2979(11)  0.1728(4)  1.000 4 e ? d Uani  0.030(2)
C2 C  0.3961(6)  0.5227(13)  0.2165(5)  1.000 4 e ? d Uani  0.036(3)
C3 C  0.4158(6)  0.6268(13)  0.1740(5)  1.000 4 e ? d Uani  0.044(3)
H3 H  0.4470  0.6069  0.1393  1.000 4 e ? calc Uiso  0.05200
C4 C  0.3886(6)  0.7602(13)  0.1837(5)  1.000 4 e ? d Uani  0.042(3)
H4 H  0.4023  0.8315  0.1556  1.000 4 e ? calc Uiso  0.05000
C5 C  0.3420(6)  0.7907(13)  0.2333(5)  1.000 4 e ? d Uani  0.041(3)
H5 H  0.3234  0.8819  0.2381  1.000 4 e ? calc Uiso  0.05000
C6 C  0.3221(6)  0.6894(12)  0.2765(5)  1.000 4 e ? d Uani  0.038(3)
H6 H  0.2894  0.7107  0.3100  1.000 4 e ? calc Uiso  0.04600
C7 C  0.3518(5)  0.5536(12)  0.2695(5)  1.000 4 e ? d Uani  0.031(2)
C8 C  0.3448(6)  0.4276(13)  0.3069(5)  1.000 4 e ? d Uani  0.038(3)
C9 C  0.3094(6)  0.4087(14)  0.3645(5)  1.000 4 e ? d Uani  0.047(3)
H9 H  0.2859  0.4840  0.3848  1.000 4 e ? calc Uiso  0.05700
C10 C  0.3092(7)  0.2790(15)  0.3915(6)  1.000 4 e ? d Uani  0.052(3)
H10 H  0.2839  0.2632  0.4297  1.000 4 e ? calc Uiso  0.06200
C11 C  0.3471(6)  0.1707(14)  0.3614(6)  1.000 4 e ? d Uani  0.052(3)
H11 H  0.3474  0.0819  0.3803  1.000 4 e ? calc Uiso  0.06300
C12 C  0.3844(6)  0.1896(13)  0.3042(5)  1.000 4 e ? d Uani  0.041(3)
H12 H  0.4094  0.1155  0.2843  1.000 4 e ? calc Uiso  0.04900
C13 C  0.3833(6)  0.3235(13)  0.2778(4)  1.000 4 e ? d Uani  0.037(3)
C14 C  0.6918(5)  0.3104(11)  0.0620(4)  1.000 4 e ? d Uani  0.033(3)
C15 C  0.8308(5)  0.3532(12)  0.1051(4)  1.000 4 e ? d Uani  0.029(2)
C16 C  0.8422(6)  0.2679(14)  0.1569(5)  1.000 4 e ? d Uani  0.050(3)
H16 H  0.8016  0.2102  0.1703  1.000 4 e ? calc Uiso  0.06000
C17 C  0.9166(6)  0.2696(15)  0.1894(5)  1.000 4 e ? d Uani  0.055(4)
H17 H  0.9261  0.2096  0.2247  1.000 4 e ? calc Uiso  0.06600
C18 C  0.9766(6)  0.3548(17)  0.1723(6)  1.000 4 e ? d Uani  0.063(4)
H18 H  1.0255  0.3544  0.1963  1.000 4 e ? calc Uiso  0.07500
C19 C  0.9648(6)  0.4412(14)  0.1196(5)  1.000 4 e ? d Uani  0.049(3)
H19 H  1.0055  0.4996  0.1070  1.000 4 e ? calc Uiso  0.05900
C20 C  0.8910(6)  0.4402(14)  0.0853(5)  1.000 4 e ? d Uani  0.046(3)
C21 C  0.8627(6)  0.5249(13)  0.0319(5)  1.000 4 e ? d Uani  0.038(3)
C22 C  0.8989(6)  0.6246(13) -0.0031(5)  1.000 4 e ? d Uani  0.047(3)
H22 H  0.9527  0.6448  0.0056  1.000 4 e ? calc Uiso  0.05600
C23 C  0.8556(7)  0.6951(13) -0.0512(6)  1.000 4 e ? d Uani  0.053(3)
H23 H  0.8800  0.7623 -0.0760  1.000 4 e ? calc Uiso  0.06300
C24 C  0.7751(6)  0.6658(13) -0.0627(5)  1.000 4 e ? d Uani  0.047(3)
H24 H  0.7449  0.7174 -0.0938  1.000 4 e ? calc Uiso  0.05600
C25 C  0.7384(6)  0.5594(12) -0.0281(5)  1.000 4 e ? d Uani  0.039(3)
H25 H  0.6845  0.5391 -0.0366  1.000 4 e ? calc Uiso  0.04700
C26 C  0.7822(6)  0.4867(11)  0.0176(4)  1.000 4 e ? d Uani  0.031(2)
C27 C  0.3577(5)  0.1421(12) -0.0478(5)  1.000 4 e ? d Uani  0.034(2)
C28 C  0.2855(6)  0.2844(12) -0.1343(4)  1.000 4 e ? d Uani  0.035(3)
C29 C  0.3378(7)  0.3820(13) -0.1547(5)  1.000 4 e ? d Uani  0.045(3)
H29 H  0.3892  0.3875 -0.1349  1.000 4 e ? calc Uiso  0.05300
C30 C  0.3146(8)  0.4731(14) -0.2048(5)  1.000 4 e ? d Uani  0.055(3)
H30 H  0.3503  0.5395 -0.2190  1.000 4 e ? calc Uiso  0.06600
C31 C  0.2389(9)  0.4649(16) -0.2334(5)  1.000 4 e ? d Uani  0.063(4)
H31 H  0.2244  0.5230 -0.2685  1.000 4 e ? calc Uiso  0.07500
C32 C  0.1849(8)  0.3743(14) -0.2117(6)  1.000 4 e ? d Uani  0.055(4)
H32 H  0.1327  0.3745 -0.2298  1.000 4 e ? calc Uiso  0.06600
C33 C  0.2075(7)  0.2813(14) -0.1625(5)  1.000 4 e ? d Uani  0.046(3)
C34 C  0.1635(6)  0.1823(13) -0.1291(5)  1.000 4 e ? d Uani  0.047(3)
C35 C  0.0836(6)  0.1398(16) -0.1367(6)  1.000 4 e ? d Uani  0.058(4)
H35 H  0.0502  0.1767 -0.1703  1.000 4 e ? calc Uiso  0.07000
C36 C  0.0552(7)  0.0453(17) -0.0954(7)  1.000 4 e ? d Uani  0.068(4)
H36 H  0.0012  0.0225 -0.0985  1.000 4 e ? calc Uiso  0.08100
C37 C  0.1055(6) -0.0182(15) -0.0482(6)  1.000 4 e ? d Uani  0.057(4)
H37 H  0.0854 -0.0865 -0.0214  1.000 4 e ? calc Uiso  0.06800
C38 C  0.1853(6)  0.0188(12) -0.0406(5)  1.000 4 e ? d Uani  0.038(3)
H38 H  0.2196 -0.0257 -0.0098  1.000 4 e ? calc Uiso  0.04600
C39 C  0.2126(5)  0.1227(12) -0.0797(4)  1.000 4 e ? d Uani  0.034(3)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 S1 . .  2.639(3) no
Bi1 S3 . .  2.720(2) no
Bi1 S4 . .  2.731(3) no
Bi1 S2 . .  2.886(3) no
Bi1 S5 . .  2.963(3) no
Bi1 S6 . .  3.096(3) no
S1 C1 . .  1.729(10) no
S2 C1 . .  1.684(11) no
S3 C14 . .  1.68(1) no
S4 C14 . .  1.742(10) no
S5 C27 . .  1.723(10) no
S6 C27 . .  1.695(10) no
N1 C1 . .  1.395(12) no
N1 C13 . .  1.427(12) no
N1 C2 . .  1.453(14) no
N2 C14 . .  1.383(12) no
N2 C26 . .  1.417(12) no
N2 C15 . .  1.446(11) no
N3 C27 . .  1.378(11) no
N3 C39 . .  1.438(12) no
N3 C28 . .  1.446(13) no
C2 C3 . .  1.391(15) no
C2 C7 . .  1.403(13) no
C3 C4 . .  1.383(15) no
C3 H3 . .  0.9400 no
C4 C5 . .  1.369(13) no
C4 H4 . .  0.9400 no
C5 C6 . .  1.380(15) no
C5 H5 . .  0.9400 no
C6 C7 . .  1.411(15) no
C6 H6 . .  0.9400 no
C7 C8 . .  1.449(15) no
C8 C13 . .  1.358(15) no
C8 C9 . .  1.385(13) no
C9 C10 . .  1.368(16) no
C9 H9 . .  0.9400 no
C10 C11 . .  1.392(17) no
C10 H10 . .  0.9400 no
C11 C12 . .  1.393(14) no
C11 H11 . .  0.9400 no
C12 C13 . .  1.400(15) no
C12 H12 . .  0.9400 no
C15 C16 . .  1.359(14) no
C15 C20 . .  1.401(14) no
C16 C17 . .  1.392(13) no
C16 H16 . .  0.9400 no
C17 C18 . .  1.371(17) no
C17 H17 . .  0.9400 no
C18 C19 . .  1.379(17) no
C18 H18 . .  0.9400 no
C19 C20 . .  1.401(13) no
C19 H19 . .  0.9400 no
C20 C21 . .  1.436(15) no
C21 C22 . .  1.371(15) no
C21 C26 . .  1.426(13) no
C22 C23 . .  1.381(15) no
C22 H22 . .  0.9400 no
C23 C24 . .  1.399(14) no
C23 H23 . .  0.9400 no
C24 C25 . .  1.418(15) no
C24 H24 . .  0.9400 no
C25 C26 . .  1.362(13) no
C25 H25 . .  0.9400 no
C28 C29 . .  1.377(15) no
C28 C33 . .  1.412(14) no
C29 C30 . .  1.400(15) no
C29 H29 . .  0.9400 no
C30 C31 . .  1.382(16) no
C30 H30 . .  0.9400 no
C31 C32 . .  1.361(18) no
C31 H31 . .  0.9400 no
C32 C33 . .  1.395(16) no
C32 H32 . .  0.9400 no
C33 C34 . .  1.418(16) no
C34 C39 . .  1.402(14) no
C34 C35 . .  1.414(15) no
C35 C36 . .  1.359(18) no
C35 H35 . .  0.9400 no
C36 C37 . .  1.399(16) no
C36 H36 . .  0.9400 no
C37 C38 . .  1.399(13) no
C37 H37 . .  0.9400 no
C38 C39 . .  1.387(14) no
C38 H38 . .  0.9400 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Bi1 S3 . . . 88.76(9) no
S1 Bi1 S4 . . . 82.18(9) no
S3 Bi1 S4 . . . 65.19(8) no
S1 Bi1 S2 . . . 63.91(9) no
S3 Bi1 S2 . . . 81.18(8) no
S4 Bi1 S2 . . . 132.61(9) no
S1 Bi1 S5 . . . 93.08(9) no
S3 Bi1 S5 . . . 140.70(8) no
S4 Bi1 S5 . . . 76.17(8) no
S2 Bi1 S5 . . . 134.05(8) no
S1 Bi1 S6 . . . 86.54(8) no
S3 Bi1 S6 . . . 161.40(7) no
S4 Bi1 S6 . . . 131.65(7) no
S2 Bi1 S6 . . . 80.59(8) no
S5 Bi1 S6 . . . 57.63(7) no
C1 S1 Bi1 . . . 92.5(4) no
C1 S2 Bi1 . . . 85.2(3) no
C14 S3 Bi1 . . . 89.1(3) no
C14 S4 Bi1 . . . 87.5(3) no
C27 S5 Bi1 . . . 92.6(3) no
C27 S6 Bi1 . . . 88.7(3) no
C1 N1 C13 . . . 127.1(10) no
C1 N1 C2 . . . 125.6(9) no
C13 N1 C2 . . . 107.2(9) no
C14 N2 C26 . . . 126.5(8) no
C14 N2 C15 . . . 124.3(8) no
C26 N2 C15 . . . 109.2(8) no
C27 N3 C39 . . . 126.4(9) no
C27 N3 C28 . . . 125.9(8) no
C39 N3 C28 . . . 107.5(8) no
N1 C1 S2 . . . 122.3(7) no
N1 C1 S1 . . . 119.3(8) no
S2 C1 S1 . . . 118.4(6) no
C3 C2 C7 . . . 120.6(11) no
C3 C2 N1 . . . 132.7(10) no
C7 C2 N1 . . . 106.7(9) no
C4 C3 C2 . . . 118.7(10) no
C4 C3 H3 . . . 120.70 no
C2 C3 H3 . . . 120.70 no
C5 C4 C3 . . . 121.5(11) no
C5 C4 H4 . . . 119.30 no
C3 C4 H4 . . . 119.30 no
C4 C5 C6 . . . 121.0(12) no
C4 C5 H5 . . . 119.50 no
C6 C5 H5 . . . 119.50 no
C5 C6 C7 . . . 118.9(10) no
C5 C6 H6 . . . 120.60 no
C7 C6 H6 . . . 120.60 no
C2 C7 C6 . . . 119.2(10) no
C2 C7 C8 . . . 108.1(10) no
C6 C7 C8 . . . 132.7(10) no
C13 C8 C9 . . . 122.4(12) no
C13 C8 C7 . . . 108.6(9) no
C9 C8 C7 . . . 128.9(11) no
C10 C9 C8 . . . 119.1(12) no
C10 C9 H9 . . . 120.50 no
C8 C9 H9 . . . 120.50 no
C9 C10 C11 . . . 119.1(11) no
C9 C10 H10 . . . 120.50 no
C11 C10 H10 . . . 120.50 no
C10 C11 C12 . . . 122.2(12) no
C10 C11 H11 . . . 118.90 no
C12 C11 H11 . . . 118.90 no
C11 C12 C13 . . . 117.4(11) no
C11 C12 H12 . . . 121.30 no
C13 C12 H12 . . . 121.30 no
C8 C13 C12 . . . 119.8(10) no
C8 C13 N1 . . . 109.3(11) no
C12 C13 N1 . . . 130.8(10) no
N2 C14 S3 . . . 123.5(7) no
N2 C14 S4 . . . 118.3(7) no
S3 C14 S4 . . . 118.2(6) no
C16 C15 C20 . . . 121.6(9) no
C16 C15 N2 . . . 132.6(9) no
C20 C15 N2 . . . 105.8(9) no
C15 C16 C17 . . . 117.2(11) no
C15 C16 H16 . . . 121.40 no
C17 C16 H16 . . . 121.40 no
C18 C17 C16 . . . 123.0(12) no
C18 C17 H17 . . . 118.50 no
C16 C17 H17 . . . 118.50 no
C17 C18 C19 . . . 119.6(10) no
C17 C18 H18 . . . 120.20 no
C19 C18 H18 . . . 120.20 no
C18 C19 C20 . . . 118.7(11) no
C18 C19 H19 . . . 120.60 no
C20 C19 H19 . . . 120.60 no
C19 C20 C15 . . . 119.9(11) no
C19 C20 C21 . . . 129.3(11) no
C15 C20 C21 . . . 110.6(9) no
C22 C21 C26 . . . 121.6(10) no
C22 C21 C20 . . . 132.(1) no
C26 C21 C20 . . . 106.4(9) no
C21 C22 C23 . . . 119.5(10) no
C21 C22 H22 . . . 120.20 no
C23 C22 H22 . . . 120.20 no
C22 C23 C24 . . . 119.6(11) no
C22 C23 H23 . . . 120.20 no
C24 C23 H23 . . . 120.20 no
C23 C24 C25 . . . 120.8(11) no
C23 C24 H24 . . . 119.60 no
C25 C24 H24 . . . 119.60 no
C26 C25 C24 . . . 119.3(10) no
C26 C25 H25 . . . 120.40 no
C24 C25 H25 . . . 120.40 no
C25 C26 N2 . . . 132.7(9) no
C25 C26 C21 . . . 119.(1) no
N2 C26 C21 . . . 108.0(9) no
N3 C27 S6 . . . 123.1(7) no
N3 C27 S5 . . . 119.4(7) no
S6 C27 S5 . . . 117.5(6) no
C29 C28 C33 . . . 119.4(10) no
C29 C28 N3 . . . 133.2(10) no
C33 C28 N3 . . . 107.2(10) no
C28 C29 C30 . . . 120.0(11) no
C28 C29 H29 . . . 120.00 no
C30 C29 H29 . . . 120.00 no
C31 C30 C29 . . . 119.7(13) no
C31 C30 H30 . . . 120.20 no
C29 C30 H30 . . . 120.20 no
C32 C31 C30 . . . 121.3(12) no
C32 C31 H31 . . . 119.30 no
C30 C31 H31 . . . 119.30 no
C31 C32 C33 . . . 119.7(12) no
C31 C32 H32 . . . 120.20 no
C33 C32 H32 . . . 120.20 no
C32 C33 C28 . . . 119.8(12) no
C32 C33 C34 . . . 131.4(12) no
C28 C33 C34 . . . 108.6(10) no
C39 C34 C35 . . . 118.9(12) no
C39 C34 C33 . . . 109.1(9) no
C35 C34 C33 . . . 132.0(11) no
C36 C35 C34 . . . 119.8(12) no
C36 C35 H35 . . . 120.10 no
C34 C35 H35 . . . 120.10 no
C35 C36 C37 . . . 120.7(11) no
C35 C36 H36 . . . 119.70 no
C37 C36 H36 . . . 119.70 no
C36 C37 C38 . . . 120.7(12) no
C36 C37 H37 . . . 119.60 no
C38 C37 H37 . . . 119.60 no
C39 C38 C37 . . . 118.2(10) no
C39 C38 H38 . . . 120.90 no
C37 C38 H38 . . . 120.90 no
C38 C39 C34 . . . 121.3(10) no
C38 C39 N3 . . . 131.0(9) no
C34 C39 N3 . . . 107.6(9) no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S3 Bi1 S1 C1 . . . . -81.3(3) no
S4 Bi1 S1 C1 . . . . -146.4(3) no
S2 Bi1 S1 C1 . . . . -0.5(3) no
S5 Bi1 S1 C1 . . . . 138.0(3) no
S6 Bi1 S1 C1 . . . . 80.7(3) no
S1 Bi1 S2 C1 . . . .  0.5(3) no
S3 Bi1 S2 C1 . . . . 93.4(3) no
S4 Bi1 S2 C1 . . . . 49.5(3) no
S5 Bi1 S2 C1 . . . . -66.5(4) no
S6 Bi1 S2 C1 . . . . -90.3(3) no
S1 Bi1 S3 C14 . . . . -83.8(4) no
S4 Bi1 S3 C14 . . . . -1.8(4) no
S2 Bi1 S3 C14 . . . . -147.6(4) no
S5 Bi1 S3 C14 . . . .  9.5(4) no
S6 Bi1 S3 C14 . . . . -159.1(4) no
S1 Bi1 S4 C14 . . . . 94.0(3) no
S3 Bi1 S4 C14 . . . .  1.8(3) no
S2 Bi1 S4 C14 . . . . 50.9(4) no
S5 Bi1 S4 C14 . . . . -170.8(4) no
S6 Bi1 S4 C14 . . . . 172.3(3) no
S1 Bi1 S5 C27 . . . . -73.2(4) no
S3 Bi1 S5 C27 . . . . -165.0(4) no
S4 Bi1 S5 C27 . . . . -154.4(4) no
S2 Bi1 S5 C27 . . . . -17.3(4) no
S6 Bi1 S5 C27 . . . . 10.7(4) no
S1 Bi1 S6 C27 . . . . 84.9(4) no
S3 Bi1 S6 C27 . . . . 160.6(4) no
S4 Bi1 S6 C27 . . . .  8.6(4) no
S2 Bi1 S6 C27 . . . . 149.1(4) no
S5 Bi1 S6 C27 . . . . -10.9(4) no
C13 N1 C1 S2 . . . . -9.8(13) no
C2 N1 C1 S2 . . . . 174.3(7) no
C13 N1 C1 S1 . . . . 170.2(7) no
C2 N1 C1 S1 . . . . -5.6(12) no
Bi1 S2 C1 N1 . . . . 179.3(8) no
Bi1 S2 C1 S1 . . . . -0.8(5) no
Bi1 S1 C1 N1 . . . . -179.2(7) no
Bi1 S1 C1 S2 . . . .  0.8(6) no
C1 N1 C2 C3 . . . . -8.5(17) no
C13 N1 C2 C3 . . . . 175.0(11) no
C1 N1 C2 C7 . . . . 172.8(8) no
C13 N1 C2 C7 . . . . -3.7(10) no
C7 C2 C3 C4 . . . . -2.2(15) no
N1 C2 C3 C4 . . . . 179.2(10) no
C2 C3 C4 C5 . . . . -1.0(16) no
C3 C4 C5 C6 . . . .  1.5(16) no
C4 C5 C6 C7 . . . .  1.2(15) no
C3 C2 C7 C6 . . . .  4.8(14) no
N1 C2 C7 C6 . . . . -176.3(8) no
C3 C2 C7 C8 . . . . -176.5(9) no
N1 C2 C7 C8 . . . .  2.4(10) no
C5 C6 C7 C2 . . . . -4.3(14) no
C5 C6 C7 C8 . . . . 177.5(10) no
C2 C7 C8 C13 . . . . -0.1(11) no
C6 C7 C8 C13 . . . . 178.3(10) no
C2 C7 C8 C9 . . . . 176.9(10) no
C6 C7 C8 C9 . . . . -4.7(18) no
C13 C8 C9 C10 . . . . -3.8(16) no
C7 C8 C9 C10 . . . . 179.6(10) no
C8 C9 C10 C11 . . . .  2.3(17) no
C9 C10 C11 C12 . . . . -0.8(18) no
C10 C11 C12 C13 . . . .  0.5(16) no
C9 C8 C13 C12 . . . .  3.5(15) no
C7 C8 C13 C12 . . . . -179.2(9) no
C9 C8 C13 N1 . . . . -179.5(9) no
C7 C8 C13 N1 . . . . -2.3(11) no
C11 C12 C13 C8 . . . . -1.8(15) no
C11 C12 C13 N1 . . . . -178.0(9) no
C1 N1 C13 C8 . . . . -172.7(9) no
C2 N1 C13 C8 . . . .  3.8(10) no
C1 N1 C13 C12 . . . .  3.8(16) no
C2 N1 C13 C12 . . . . -179.7(10) no
C26 N2 C14 S3 . . . . -169.4(8) no
C15 N2 C14 S3 . . . . 14.5(14) no
C26 N2 C14 S4 . . . .  9.2(13) no
C15 N2 C14 S4 . . . . -166.9(7) no
Bi1 S3 C14 N2 . . . . -178.4(8) no
Bi1 S3 C14 S4 . . . .  3.0(6) no
Bi1 S4 C14 N2 . . . . 178.4(8) no
Bi1 S4 C14 S3 . . . . -3.0(6) no
C14 N2 C15 C16 . . . . -6.7(18) no
C26 N2 C15 C16 . . . . 176.6(12) no
C14 N2 C15 C20 . . . . 175.5(9) no
C26 N2 C15 C20 . . . . -1.2(11) no
C20 C15 C16 C17 . . . . -0.5(18) no
N2 C15 C16 C17 . . . . -178.1(11) no
C15 C16 C17 C18 . . . .  1.6(19) no
C16 C17 C18 C19 . . . . -2.(2) no
C17 C18 C19 C20 . . . .  0.6(19) no
C18 C19 C20 C15 . . . .  0.4(18) no
C18 C19 C20 C21 . . . . 176.1(12) no
C16 C15 C20 C19 . . . . -0.4(17) no
N2 C15 C20 C19 . . . . 177.7(10) no
C16 C15 C20 C21 . . . . -176.8(10) no
N2 C15 C20 C21 . . . .  1.3(12) no
C19 C20 C21 C22 . . . .  4.(2) no
C15 C20 C21 C22 . . . . 179.5(12) no
C19 C20 C21 C26 . . . . -176.8(11) no
C15 C20 C21 C26 . . . . -0.9(13) no
C26 C21 C22 C23 . . . .  3.3(18) no
C20 C21 C22 C23 . . . . -177.1(11) no
C21 C22 C23 C24 . . . .  1.3(18) no
C22 C23 C24 C25 . . . . -3.6(18) no
C23 C24 C25 C26 . . . .  1.1(17) no
C24 C25 C26 N2 . . . . 176.3(10) no
C24 C25 C26 C21 . . . .  3.4(15) no
C14 N2 C26 C25 . . . . 10.6(18) no
C15 N2 C26 C25 . . . . -172.8(11) no
C14 N2 C26 C21 . . . . -175.9(9) no
C15 N2 C26 C21 . . . .  0.7(11) no
C22 C21 C26 C25 . . . . -5.7(16) no
C20 C21 C26 C25 . . . . 174.6(10) no
C22 C21 C26 N2 . . . . 179.7(10) no
C20 C21 C26 N2 . . . .  0.1(11) no
C39 N3 C27 S6 . . . . -20.7(15) no
C28 N3 C27 S6 . . . . 164.4(8) no
C39 N3 C27 S5 . . . . 160.5(8) no
C28 N3 C27 S5 . . . . -14.4(14) no
Bi1 S6 C27 N3 . . . . -160.8(9) no
Bi1 S6 C27 S5 . . . . 18.1(6) no
Bi1 S5 C27 N3 . . . . 160.0(8) no
Bi1 S5 C27 S6 . . . . -18.9(6) no
C27 N3 C28 C29 . . . . -12.3(18) no
C39 N3 C28 C29 . . . . 172.0(12) no
C27 N3 C28 C33 . . . . 173.2(10) no
C39 N3 C28 C33 . . . . -2.5(11) no
C33 C28 C29 C30 . . . . -2.8(17) no
N3 C28 C29 C30 . . . . -176.9(10) no
C28 C29 C30 C31 . . . .  0.4(17) no
C29 C30 C31 C32 . . . .  3.2(19) no
C30 C31 C32 C33 . . . . -4.3(19) no
C31 C32 C33 C28 . . . .  1.8(18) no
C31 C32 C33 C34 . . . . 176.4(13) no
C29 C28 C33 C32 . . . .  1.8(17) no
N3 C28 C33 C32 . . . . 177.2(10) no
C29 C28 C33 C34 . . . . -174.(1) no
N3 C28 C33 C34 . . . .  1.4(12) no
C32 C33 C34 C39 . . . . -174.9(12) no
C28 C33 C34 C39 . . . .  0.2(13) no
C32 C33 C34 C35 . . . .  4.(2) no
C28 C33 C34 C35 . . . . 179.1(12) no
C39 C34 C35 C36 . . . .  1.8(19) no
C33 C34 C35 C36 . . . . -177.0(14) no
C34 C35 C36 C37 . . . . -5.(2) no
C35 C36 C37 C38 . . . .  3.(2) no
C36 C37 C38 C39 . . . .  1.9(17) no
C37 C38 C39 C34 . . . . -4.8(17) no
C37 C38 C39 N3 . . . . -179.8(10) no
C35 C34 C39 C38 . . . .  3.1(16) no
C33 C34 C39 C38 . . . . -177.8(10) no
C35 C34 C39 N3 . . . . 179.1(10) no
C33 C34 C39 N3 . . . . -1.8(12) no
C27 N3 C39 C38 . . . .  2.5(18) no
C28 N3 C39 C38 . . . . 178.2(11) no
C27 N3 C39 C34 . . . . -173.0(9) no
C28 N3 C39 C34 . . . .  2.7(11) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 S1 . . .  0.9400  2.3900  3.014(12) 123.40 no
C12 H12 S2 . . .  0.9400  2.4300  3.074(11) 125.40 no
C38 H38 S6 . . .  0.9400  2.4900  3.121(10) 124.70 no
