
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly 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. Files generated from 
# CSD entries are Copyright 2007 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_SERHOX
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   18.385(5)
_cell_length_b                   5.620(2)
_cell_length_c                   12.034(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.57(2)
_cell_angle_gamma                90
_cell_volume                     1235.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.7806 0.7064 0.4407
O2 O 0.8325 0.5524 0.2984
O3 O 0.8201 1.142 0.3785
O4 O 0.8588 0.9887 0.2257
C11 C 0.8328 0.9748 0.3154
C12 C 0.8124 0.7256 0.3582
H14 H 0.818 0.38 0.328
O1 O 0.7194 0.2064 0.0593
O2 O 0.6675 0.0524 0.2016
O3 O 0.6799 0.642 0.1215
O4 O 0.6412 0.4887 0.2743
C11 C 0.6672 0.4748 0.1846
C12 C 0.6876 0.2256 0.1418
H14 H 0.682 -0.12 0.172
O1 O 0.2194 0.2936 0.5593
O2 O 0.1675 0.4476 0.7016
O3 O 0.1799 -0.142 0.6215
O4 O 0.1412 0.0113 0.7743
C11 C 0.1672 0.0252 0.6846
C12 C 0.1876 0.2744 0.6418
H14 H 0.182 0.62 0.672
O1 O 0.2806 0.7936 0.9407
O2 O 0.3325 0.9476 0.7984
O3 O 0.3201 0.358 0.8785
O4 O 0.3588 0.5113 0.7257
C11 C 0.3328 0.5252 0.8154
C12 C 0.3124 0.7744 0.8582
H14 H 0.318 1.12 0.828
O5 O 0.5531 -0.1828 0.36
N1 N 0.3596 0.4243 0.1266
N2 N 0.3203 0.8662 0.5545
C1 C 0.3413 0.562 0.2129
C2 C 0.3774 0.4823 0.3114
C3 C 0.4695 0.1376 0.3479
C4 C 0.5044 -0.0411 0.2955
C5 C 0.4904 -0.0736 0.1794
C6 C 0.4424 0.072 0.1149
C7 C 0.4082 0.2524 0.1679
C8 C 0.421 0.2838 0.2845
C9 C 0.3784 0.581 0.4275
C10 C 0.3213 0.7635 0.4385
H1 H 0.341 0.436 0.052
H2 H 0.478 0.16 0.423
H3 H 0.514 -0.189 0.148
H4 H 0.42 0.678 0.45
H5 H 0.321 0.887 0.39
H6 H 0.371 0.957 0.574
H7 H 0.284 0.98 0.564
H8 H 0.304 0.691 0.202
H9 H 0.583 -0.305 0.322
H10 H 0.429 0.044 0.031
H11 H 0.377 0.467 0.485
H12 H 0.275 0.675 0.427
H13 H 0.324 0.708 0.604
O5 O -0.0531 0.3172 0.14
N1 N 0.1404 0.9243 0.3734
N2 N 0.1797 1.3662 -0.0545
C1 C 0.1587 1.062 0.2871
C2 C 0.1226 0.9823 0.1886
C3 C 0.0305 0.6376 0.1521
C4 C -0.0044 0.4589 0.2045
C5 C 0.0096 0.4264 0.3206
C6 C 0.0576 0.572 0.3851
C7 C 0.0918 0.7524 0.3321
C8 C 0.079 0.7838 0.2155
C9 C 0.1216 1.081 0.0725
C10 C 0.1787 1.2635 0.0615
H1 H 0.159 0.936 0.448
H2 H 0.022 0.66 0.077
H3 H -0.014 0.311 0.352
H4 H 0.08 1.178 0.05
H5 H 0.179 1.387 0.11
H6 H 0.129 1.457 -0.074
H7 H 0.216 1.48 -0.064
H8 H 0.196 1.191 0.298
H9 H -0.083 0.195 0.178
H10 H 0.071 0.544 0.469
H11 H 0.123 0.967 0.015
H12 H 0.225 1.175 0.073
H13 H 0.176 1.208 -0.104
O5 O 0.4469 1.1828 0.64
N1 N 0.6404 0.5757 0.8734
N2 N 0.6797 0.1338 0.4455
C1 C 0.6587 0.438 0.7871
C2 C 0.6226 0.5177 0.6886
C3 C 0.5305 0.8624 0.6521
C4 C 0.4956 1.0411 0.7045
C5 C 0.5096 1.0736 0.8206
C6 C 0.5576 0.928 0.8851
C7 C 0.5918 0.7476 0.8321
C8 C 0.579 0.7162 0.7155
C9 C 0.6216 0.419 0.5725
C10 C 0.6787 0.2365 0.5615
H1 H 0.659 0.564 0.948
H2 H 0.522 0.84 0.577
H3 H 0.486 1.189 0.852
H4 H 0.58 0.322 0.55
H5 H 0.679 0.113 0.61
H6 H 0.629 0.043 0.426
H7 H 0.716 0.02 0.436
H8 H 0.696 0.309 0.798
H9 H 0.417 1.305 0.678
H10 H 0.571 0.956 0.969
H11 H 0.623 0.533 0.515
H12 H 0.725 0.325 0.573
H13 H 0.676 0.292 0.396
O5 O 1.0531 0.6828 0.86
N1 N 0.8596 0.0757 0.6266
N2 N 0.8203 -0.3662 1.0545
C1 C 0.8413 -0.062 0.7129
C2 C 0.8774 0.0177 0.8114
C3 C 0.9695 0.3624 0.8479
C4 C 1.0044 0.5411 0.7955
C5 C 0.9904 0.5736 0.6794
C6 C 0.9424 0.428 0.6149
C7 C 0.9082 0.2476 0.6679
C8 C 0.921 0.2162 0.7845
C9 C 0.8784 -0.081 0.9275
C10 C 0.8213 -0.2635 0.9385
H1 H 0.841 0.064 0.552
H2 H 0.978 0.34 0.923
H3 H 1.014 0.689 0.648
H4 H 0.92 -0.178 0.95
H5 H 0.821 -0.387 0.89
H6 H 0.871 -0.457 1.074
H7 H 0.784 -0.48 1.064
H8 H 0.804 -0.191 0.702
H9 H 1.083 0.805 0.822
H10 H 0.929 0.456 0.531
H11 H 0.877 0.033 0.985
H12 H 0.775 -0.175 0.927
H13 H 0.824 -0.208 1.104

#END
