
#######################################################################
#
#                 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_vdj_917_teply_uochb_sqd
_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                   45.657(4)
_cell_length_b                   12.2162(12)
_cell_length_c                   7.4051(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.046(3)
_cell_angle_gamma                90.00
_cell_volume                     4124.4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.066568(8) 0.20624(3) 0.62179(5)
C1 C 0.01472(7) 0.8184(3) 0.5657(4)
H1 H -0.0060 0.8159 0.5443
C2 C 0.03056(7) 0.9080(3) 0.5097(5)
H2 H 0.0207 0.9661 0.4463
C3 C 0.06029(7) 0.9131(3) 0.5453(4)
H3 H 0.0708 0.9772 0.5155
C4 C 0.07508(7) 0.8254(3) 0.6242(4)
N5 N 0.05932(5) 0.7354(2) 0.6672(3)
C6 C 0.07483(6) 0.6335(3) 0.7244(4)
H6A H 0.0749 0.6257 0.8575
H6B H 0.0954 0.6364 0.6892
C7 C 0.05944(6) 0.5378(3) 0.6349(4)
H7A H 0.0698 0.4692 0.6701
H7B H 0.0596 0.5454 0.5019
C8 C 0.02822(6) 0.5333(3) 0.6920(4)
C9 C 0.01422(6) 0.4353(3) 0.7219(4)
H9 H 0.0241 0.3680 0.7040
C10 C 0.01423(6) 0.6343(3) 0.7162(4)
C11 C 0.02923(6) 0.7335(3) 0.6524(4)
C12 C 0.10686(7) 0.8246(3) 0.6591(4)
H12 H 0.1148 0.7951 0.7699
C13 C 0.12508(7) 0.8640(3) 0.5408(4)
H13 H 0.1164 0.8932 0.4317
C14 C 0.15711(7) 0.8672(3) 0.5610(4)
C15 C 0.17254(7) 0.9109(3) 0.4216(4)
H15 H 0.1622 0.9385 0.3166
C16 C 0.20310(7) 0.9149(3) 0.4337(4)
H16 H 0.2134 0.9448 0.3369
C17 C 0.21844(7) 0.8759(3) 0.5850(4)
C18 C 0.20297(7) 0.8304(3) 0.7274(4)
C19 C 0.17282(7) 0.8263(3) 0.7139(4)
H19 H 0.1625 0.7952 0.8096
C20 C 0.26471(7) 0.9209(4) 0.4683(5)
H20A H 0.2590 0.9977 0.4419
H20B H 0.2613 0.8770 0.3568
C21 C 0.29652(7) 0.9144(4) 0.5359(5)
H21A H 0.2995 0.9584 0.6462
H21B H 0.3090 0.9427 0.4430
H21C H 0.3017 0.8381 0.5625
C23 C 0.20601(8) 0.7446(4) 1.0166(4)
H23A H 0.1928 0.7977 1.0684
H23B H 0.2208 0.7212 1.1096
H23C H 0.1947 0.6808 0.9724
O1 O 0.24815(5) 0.8775(2) 0.6122(3)
O2 O 0.22024(5) 0.7939(2) 0.8701(3)
C1 C -0.01472(7) 0.8184(3) 0.9343(4)
H1 H 0.0060 0.8159 0.9557
C2 C -0.03056(7) 0.9080(3) 0.9903(5)
H2 H -0.0207 0.9661 1.0537
C3 C -0.06029(7) 0.9131(3) 0.9547(4)
H3 H -0.0708 0.9772 0.9845
C4 C -0.07508(7) 0.8254(3) 0.8758(4)
N5 N -0.05932(5) 0.7354(2) 0.8328(3)
C6 C -0.07483(6) 0.6335(3) 0.7756(4)
H6A H -0.0749 0.6257 0.6425
H6B H -0.0954 0.6364 0.8108
C7 C -0.05944(6) 0.5378(3) 0.8651(4)
H7A H -0.0698 0.4692 0.8299
H7B H -0.0596 0.5454 0.9981
C8 C -0.02822(6) 0.5333(3) 0.8080(4)
C9 C -0.01422(6) 0.4353(3) 0.7781(4)
H9 H -0.0241 0.3680 0.7960
C10 C -0.01423(6) 0.6343(3) 0.7838(4)
C11 C -0.02923(6) 0.7335(3) 0.8476(4)
C12 C -0.10686(7) 0.8246(3) 0.8409(4)
H12 H -0.1148 0.7951 0.7301
C13 C -0.12508(7) 0.8640(3) 0.9592(4)
H13 H -0.1164 0.8932 1.0683
C14 C -0.15711(7) 0.8672(3) 0.9390(4)
C15 C -0.17254(7) 0.9109(3) 1.0784(4)
H15 H -0.1622 0.9385 1.1834
C16 C -0.20310(7) 0.9149(3) 1.0663(4)
H16 H -0.2134 0.9448 1.1631
C17 C -0.21844(7) 0.8759(3) 0.9150(4)
C18 C -0.20297(7) 0.8304(3) 0.7726(4)
C19 C -0.17282(7) 0.8263(3) 0.7861(4)
H19 H -0.1625 0.7952 0.6904
C20 C -0.26471(7) 0.9209(4) 1.0317(5)
H20A H -0.2590 0.9977 1.0581
H20B H -0.2613 0.8770 1.1432
C21 C -0.29652(7) 0.9144(4) 0.9641(5)
H21A H -0.2995 0.9584 0.8538
H21B H -0.3090 0.9427 1.0570
H21C H -0.3017 0.8381 0.9375
C23 C -0.20601(8) 0.7446(4) 0.4834(4)
H23A H -0.1928 0.7977 0.4316
H23B H -0.2208 0.7212 0.3904
H23C H -0.1947 0.6808 0.5276
O1 O -0.24815(5) 0.8775(2) 0.8878(3)
O2 O -0.22024(5) 0.7939(2) 0.6299(3)

#END
