
#######################################################################
#
#                 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_oxybutyninh2_DFT
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-I 2ya'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   14.5727
_cell_length_b                   8.1855
_cell_length_c                   37.1685
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.8710
_cell_angle_gamma                90.0000
_cell_volume                     4431.27
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.11003 0.12388 -0.15194
C2 C 0.04074 0.09268 -0.18334
C3 C -0.08745 0.05280 -0.24064
C4 C 0.05858 -0.01073 -0.21206
C5 C -0.04329 0.17444 -0.18382
C6 C -0.10689 0.15402 -0.21200
C7 C -0.00478 -0.03051 -0.24037
H8 H 0.12338 -0.07492 -0.21327
H9 H -0.05675 0.25804 -0.16227
H10 H -0.17102 0.22120 -0.21182
H11 H 0.01099 -0.11180 -0.26224
H12 H -0.13627 0.03822 -0.26295
C13 C 0.20834 0.15912 -0.16543
C14 C 0.30159 0.33845 -0.20621
C15 C 0.37153 0.24256 -0.14766
C16 C 0.36733 0.38183 -0.17495
C17 C 0.27600 0.20165 -0.13425
C18 C 0.20597 0.29827 -0.19314
H19 H 0.32938 0.23281 -0.22018
H20 H 0.40145 0.13504 -0.16023
H21 H 0.34296 0.49280 -0.16182
H22 H 0.24879 0.30664 -0.11993
H23 H 0.17630 0.40578 -0.18048
H24 H 0.23331 0.04963 -0.17898
H25 H 0.29801 0.43801 -0.22584
H26 H 0.41742 0.27326 -0.12487
H27 H 0.43550 0.40801 -0.18494
H28 H 0.28056 0.10220 -0.11468
H29 H 0.16031 0.26536 -0.21576
O30 O 0.07768 0.26261 -0.13333
H31 H 0.09932 0.26663 -0.10804
C32 C 0.10761 -0.02766 -0.12644
O33 O 0.07203 -0.01533 -0.09747
C34 C 0.14799 -0.19271 -0.13733
H35 H 0.13743 -0.21136 -0.16621
H36 H 0.10915 -0.28563 -0.12338
C37 C 0.24813 -0.20705 -0.12678
C38 C 0.28135 -0.30017 -0.10030
C39 C 0.38241 -0.31183 -0.09203
H40 H 0.41167 -0.42314 -0.10287
H41 H 0.41978 -0.20994 -0.10328
N42 N 0.40780 -0.31364 -0.05226
H43 H 0.41551 -0.05942 -0.04993
C44 C 0.38121 -0.15405 -0.03475
H45 H 0.30755 -0.13938 -0.03933
H46 H 0.47961 -0.32308 -0.05096
C47 C 0.40845 -0.14475 0.00482
H48 H 0.48170 -0.16553 0.00922
H49 H 0.37178 -0.23213 0.02110
H50 H 0.39196 -0.02332 0.01454
C51 C 0.37158 -0.46175 -0.03289
H52 H 0.40055 -0.45742 -0.00565
H53 H 0.29745 -0.44848 -0.03152
C54 C 0.39684 -0.62086 -0.05071
H55 H 0.46975 -0.62528 -0.05632
H56 H 0.35689 -0.64255 -0.07541
H57 H 0.38080 -0.71967 -0.03239
H61 H 0.29536 -0.13510 -0.14218
H62 H 0.23556 -0.37767 -0.08533
Cl58 Cl 0.12356 0.37574 -0.05422
H60 H 0.21612 0.21918 -0.01690
O59 O 0.25000 0.14837 -0.00000
H60 H 0.28388 0.21918 0.01690

#END
