
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_shelx
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   23.0003(8)
_cell_length_b                   12.0696(3)
_cell_length_c                   13.4772(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.539(3)
_cell_angle_gamma                90
_cell_volume                     3652.09
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6413(3) 0.6635(5) 0.8188(5)
O1 O 0.7603(2) 0.6471(4) 0.9409(4)
N2 N 0.6584(3) 0.7549(4) 0.8722(4)
H2 H 0.6943 0.7566 0.9116
N1 N 0.6797(3) 0.5744(5) 0.8294(4)
H1 H 0.6676 0.5160 0.7913
C10 C 0.7352(3) 0.5675(6) 0.8940(5)
C22 C 0.5716(4) 0.8430(6) 0.9122(6)
H22 H 0.5633 0.7765 0.9441
C21 C 0.6215(3) 0.8504(6) 0.8689(5)
C26 C 0.6341(4) 0.9444(6) 0.8220(6)
H26 H 0.6681 0.9486 0.7925
C24 C 0.5469(4) 1.0308(7) 0.8608(6)
H24 H 0.5217 1.0937 0.8580
C23 C 0.5345(4) 0.9340(7) 0.9080(6)
H23 H 0.5006 0.9302 0.9375
C25 C 0.5958(4) 1.0345(6) 0.8184(6)
Cl1 Cl 0.61009(10) 1.15246(15) 0.75283(17)
C11 C 0.7633(4) 0.4567(6) 0.8974(5)
C16 C 0.7286(4) 0.3593(6) 0.8774(6)
H16 H 0.6864 0.3632 0.8602
C14 C 0.8190(4) 0.2515(6) 0.9064(6)
H14 H 0.8384 0.1818 0.9080
C15 C 0.7578(4) 0.2570(6) 0.8833(6)
H15 H 0.7351 0.1907 0.8712
C12 C 0.8240(4) 0.4487(6) 0.9249(6)
H12 H 0.8471 0.5138 0.9428
C13 C 0.8524(4) 0.3472(6) 0.9272(6)
H13 H 0.8946 0.3434 0.9430
Hg1 Hg 0.56427(2) 0.49329(2) 0.62737(3)
I2 I 0.46078(2) 0.37715(4) 0.58181(4)
I1 I 0.66622(2) 0.39287(4) 0.61077(4)
S1 S 0.57177(8) 0.65864(14) 0.74074(14)
C1 C 0.3587(3) 0.3365(5) 0.1812(5)
O1 O 0.2397(2) 0.3529(4) 0.0591(4)
N2 N 0.3416(3) 0.2451(4) 0.1278(4)
H2 H 0.3057 0.2434 0.0884
N1 N 0.3203(3) 0.4256(5) 0.1706(4)
H1 H 0.3324 0.4840 0.2087
C10 C 0.2648(3) 0.4325(6) 0.1060(5)
C22 C 0.4284(4) 0.1570(6) 0.0878(6)
H22 H 0.4367 0.2235 0.0559
C21 C 0.3785(3) 0.1496(6) 0.1311(5)
C26 C 0.3659(4) 0.0556(6) 0.1780(6)
H26 H 0.3319 0.0514 0.2075
C24 C 0.4531(4) -0.0308(7) 0.1392(6)
H24 H 0.4783 -0.0937 0.1420
C23 C 0.4655(4) 0.0660(7) 0.0920(6)
H23 H 0.4994 0.0698 0.0625
C25 C 0.4042(4) -0.0345(6) 0.1816(6)
Cl1 Cl 0.38991(10) -0.15246(15) 0.24717(17)
C11 C 0.2367(4) 0.5433(6) 0.1026(5)
C16 C 0.2714(4) 0.6407(6) 0.1226(6)
H16 H 0.3136 0.6368 0.1398
C14 C 0.1810(4) 0.7485(6) 0.0936(6)
H14 H 0.1616 0.8182 0.0920
C15 C 0.2422(4) 0.7430(6) 0.1167(6)
H15 H 0.2649 0.8093 0.1288
C12 C 0.1760(4) 0.5513(6) 0.0751(6)
H12 H 0.1529 0.4862 0.0572
C13 C 0.1476(4) 0.6528(6) 0.0728(6)
H13 H 0.1054 0.6566 0.0570
Hg1 Hg 0.43573(2) 0.50671(2) 0.37263(3)
I2 I 0.53922(2) 0.62285(4) 0.41819(4)
I1 I 0.33378(2) 0.60713(4) 0.38923(4)
S1 S 0.42823(8) 0.34136(14) 0.25926(14)

#END
