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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# 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_php744_1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   11.2796(6)
_cell_length_b                   11.5563(6)
_cell_length_c                   11.7295(8)
_cell_angle_alpha                119.416(6)
_cell_angle_beta                 100.098(5)
_cell_angle_gamma                102.977(4)
_cell_volume                     1222.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl11 Cl 0.60513(6) 0.12123(9) 0.27717(7)
N16 N -0.08857(17) -0.38957(17) -0.11932(17)
N4 N 0.08714(18) -0.3011(2) -0.49437(18)
O15 O -0.02958(16) -0.15376(15) 0.04477(15)
N1 N -0.11826(16) -0.34744(17) -0.52673(15)
C14 C -0.02210(19) -0.2511(2) -0.06018(19)
N2 N -0.1047(2) -0.4458(2) -0.64469(17)
N6 N -0.00288(16) -0.15152(17) -0.19377(15)
C7 C 0.06250(19) -0.21702(19) -0.13743(18)
H7 H 0.0603 -0.3069 -0.2151
N3 N 0.0170(2) -0.4160(2) -0.62388(19)
C5 C 0.00271(19) -0.2595(2) -0.43428(19)
C8 C 0.20165(19) -0.1293(2) -0.03867(19)
C21 C -0.25213(19) -0.3634(2) -0.5188(2)
C6 C 0.04727(19) -0.12793(19) -0.28921(18)
H6A H 0.1409 -0.0914 -0.2525
H6B H 0.0211 -0.0556 -0.294
C13 C 0.2495(2) 0.0184(2) 0.0399(2)
H13 H 0.1974 0.0665 0.0283
C9 C 0.2825(2) -0.1991(2) -0.0226(2)
H9 H 0.2525 -0.2982 -0.0767
C17 C -0.1893(2) -0.4478(2) -0.0765(2)
C24 C -0.2674(2) -0.2173(2) -0.4448(2)
H24A H -0.1961 -0.1564 -0.3574
H24B H -0.3454 -0.2317 -0.4214
C10 C 0.4070(2) -0.1232(3) 0.0728(3)
H10 H 0.4598 -0.1712 0.0829
C12 C 0.3741(2) 0.0958(2) 0.1356(2)
H12 H 0.4051 0.1949 0.1877
C11 C 0.4520(2) 0.0241(3) 0.1527(2)
C25 C -0.2742(3) -0.1291(3) -0.5095(3)
C22 C -0.2703(2) -0.4287(3) -0.4340(3)
H22A H -0.2473 -0.5119 -0.4709
H22B H -0.359 -0.4549 -0.439
H22C H -0.216 -0.3603 -0.3389
C23 C -0.3495(2) -0.4694(3) -0.6658(2)
H23A H -0.3289 -0.4402 -0.7259
H23B H -0.4349 -0.4722 -0.6642
H23C H -0.346 -0.5625 -0.6996
C18 C -0.1311(3) -0.4119(3) 0.0695(3)
H18A H -0.0684 -0.4558 0.0701
H18B H -0.1982 -0.4467 0.0974
H18C H -0.09 -0.3104 0.133
C19 C -0.2405(3) -0.6098(3) -0.1814(3)
H19A H -0.2724 -0.6316 -0.2738
H19B H -0.3093 -0.6543 -0.1616
H19C H -0.172 -0.645 -0.1745
C26 C -0.1767(3) -0.1266(4) -0.5834(3)
H26A H -0.1954 -0.2214 -0.6609
H26B H -0.0913 -0.0912 -0.52
H26C H -0.1817 -0.0656 -0.616
C27 C -0.2440(4) 0.0237(4) -0.3883(4)
H27A H -0.157 0.0616 -0.3271
H27B H -0.3028 0.0235 -0.3382
H27C H -0.2533 0.0817 -0.4237
C28 C -0.4088(3) -0.1814(4) -0.6100(4)
H28A H -0.4135 -0.1146 -0.6351
H28B H -0.4717 -0.1899 -0.5663
H28C H -0.426 -0.2727 -0.692
C20 C -0.2974(3) -0.3899(4) -0.0833(3)
H20A H -0.2648 -0.2891 -0.0149
H20B H -0.3664 -0.4363 -0.0651
H20C H -0.3292 -0.4079 -0.1741
H16 H -0.076(3) -0.445(4) -0.194(3)
H6 H -0.005(3) -0.062(4) -0.122(3)

#END