
#######################################################################
#
#                 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_00000001
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_space_group_name_Hall           'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.809
_cell_length_b                   20.858
_cell_length_c                   48.544
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5881.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C2B C 0.0862455 0.894813 0.632931
H2B H 0.0747117 0.901285 0.653304
C3B C 0.00464796 0.827884 0.625062
H3B H -0.113617 0.81259 0.638205
H3B H 0.135135 0.797392 0.625206
C4B C -0.09623 0.833445 0.596181
H4B H 0.00723016 0.813021 0.582605
H4B H -0.248063 0.812015 0.595295
C5B C -0.121019 0.904497 0.590063
H5B H -0.274918 0.914182 0.582399
H5B H -0.00206576 0.919024 0.576796
C6B C -0.0349458 1.00585 0.616678
H6B H 0.112412 1.01179 0.606295
C7B C -0.225684 1.04205 0.601784
H7B H -0.374247 1.03203 0.610292
H7B H -0.228266 1.02929 0.582399
H7B H -0.196936 1.08831 0.603102
C8B C -0.00550869 1.03227 0.645641
C9B C 0.174557 1.07604 0.650564
H9B H 0.28146 1.08659 0.636495
C10 C 0.190566 1.10293 0.676314
C11 C 0.0268549 1.08553 0.697038
C12 C 0.0333965 1.11065 0.724106
H12 H 0.149768 1.14028 0.729297
C13 C -0.129454 1.09162 0.742605
H13 H -0.122913 1.10792 0.760897
C14 C -0.305216 1.04919 0.735662
H14 H -0.417972 1.03788 0.748991
C15 C -0.316061 1.02354 0.70948
C16 C -0.144775 1.04157 0.689663
C17 C 0.519539 1.1654 0.664614
H17 H 0.442933 1.18549 0.648896
H17 H 0.607161 1.12801 0.658289
H17 H 0.624548 1.19628 0.673204
C18 C -0.656912 0.954981 0.716196
C19 C -0.998451 0.893278 0.713662
H19 H -1.12636 0.88858 0.700396
H19 H -1.05027 0.922284 0.728597
C20 C -0.940954 0.827884 0.725857
H20 H -0.810294 0.831719 0.739206
C21 C -1.15046 0.800412 0.740009
C22 C -1.27371 0.825151 0.762051
H22 H -1.23154 0.864896 0.770105
C23 C -1.45912 0.790824 0.771959
H23 H -1.54416 0.806885 0.787203
C24 C -1.52315 0.733052 0.75997
H24 H -1.65054 0.709895 0.767098
C25 C -1.40282 0.708889 0.737619
H25 H -1.44844 0.669719 0.729297
C26 C -1.21639 0.742497 0.72767
C27 C -1.05182 0.72845 0.705607
C28 C -1.03254 0.675568 0.688118
H28 H -1.14374 0.6422 0.688592
C29 C -0.849372 0.672787 0.670176
H29 H -0.834739 0.637214 0.658104
C30 C -0.684111 0.721594 0.669413
H30 H -0.557067 0.71819 0.657198
C31 C -0.703736 0.774907 0.686243
H31 H -0.594422 0.808706 0.685399
C32 C -0.888449 0.7774 0.704433
N1B N -0.0886555 0.936235 0.618017
1H2N H -0.228266 0.930818 0.625103
N2B N -0.161129 1.01501 0.66381
N3B N -0.486659 0.980823 0.700499
C1B C 0.335858 0.908812 0.622775
O1B O 0.487003 0.911545 0.639914
O2B O 0.365467 0.922476 0.596222
O3B O 0.350491 1.14551 0.684328
O4B O -0.681012 0.960687 0.740977
O5B O -0.802548 0.921373 0.699922
3H2N H -0.478051 0.972097 0.683607
C1A C 0.223791 0.593633 0.576714
C2A C 0.470821 0.572298 0.583553
H2A H 0.485798 0.524691 0.582008
C3A C 0.545877 0.595023 0.611981
H3A H 0.680668 0.570381 0.618593
H3A H 0.419005 0.590421 0.625494
C4A C 0.608194 0.666075 0.607737
H4A H 0.474436 0.693787 0.611898
H4A H 0.737476 0.678493 0.619891
C5A C 0.677053 0.672308 0.577641
H5A H 0.839043 0.686595 0.575993
H5A H 0.576863 0.703519 0.568
C6A C 0.596833 0.604804 0.535411
H6A H 0.451369 0.629111 0.531909
C7A C 0.792219 0.636015 0.519467
H7A H 0.938027 0.615495 0.524493
H7A H 0.799105 0.681705 0.523999
H7A H 0.765192 0.630885 0.499691
C8A C 0.566879 0.536389 0.525709
C9A C 0.390601 0.522629 0.506716
H9A H 0.285247 0.554895 0.501092
C10 C 0.375108 0.461502 0.49656
C11 C 0.537098 0.41423 0.505232
C12 C 0.53813 0.350321 0.495324
H12 H 0.427268 0.336801 0.482202
C13 C 0.69926 0.308563 0.504862
H13 H 0.698571 0.265701 0.498208
C14 C 0.867619 0.326733 0.524308
H14 H 0.976072 0.296097 0.530797
C15 C 0.874849 0.38882 0.533907
C16 C 0.705285 0.433695 0.524534
C17 C 0.0449303 0.487535 0.469718
H17 H -0.0628335 0.467303 0.456802
H17 H 0.122052 0.523492 0.460592
H17 H -0.0397659 0.503308 0.485807
C18 C 1.21742 0.378752 0.563303
C19 C 1.54484 0.389251 0.59237
H19 H 1.66517 0.4219 0.595707
H19 H 1.61164 0.355307 0.580607
C20 C 1.46996 0.36015 0.61985
H20 H 1.3455 0.327788 0.616698
C21 C 1.67258 0.328939 0.634002
C22 C 1.81494 0.280228 0.624712
H22 H 1.79222 0.261914 0.606996
C23 C 1.99191 0.258366 0.641706
H23 H 2.08969 0.224806 0.635609
C24 C 2.02582 0.285406 0.667601
H24 H 2.14564 0.269681 0.679095
C25 C 1.88759 0.334836 0.676829
H25 H 1.91324 0.353581 0.694401
C26 C 1.71062 0.356698 0.660082
C27 C 1.534 0.406511 0.664408
C28 C 1.48924 0.445536 0.687109
H28 H 1.58444 0.443906 0.702991
C29 C 1.30263 0.486768 0.685914
H29 H 1.26941 0.513424 0.701302
C30 C 1.16337 0.489884 0.66278
H30 H 1.0365 0.518602 0.662492
C31 C 1.20795 0.45105 0.639873
H31 H 1.11362 0.453399 0.623908
C32 C 1.39215 0.409196 0.641027
N1A N 0.646755 0.605379 0.565693
N2A N 0.719229 0.494678 0.53467
N3A N 1.03925 0.412504 0.552427
O1A O 0.0700637 0.552162 0.578424
O2A O 0.194009 0.651501 0.570472
O3A O 0.214323 0.441174 0.478391
O4A O 1.2565 0.322274 0.560193
O5A O 1.35187 0.418497 0.578382
3H1N H 1.03804 0.453016 0.556691
1H1N H 0.778964 0.583901 0.568495
C1R C 1.54002 0.189568 0.557968
H1R H 1.53813 0.167897 0.540108
H1R H 1.68101 0.178205 0.567897
H1R H 1.53503 0.23612 0.555208
C2R C 1.34206 0.169863 0.573851
N1R N 1.18402 0.154521 0.586272
O1W O 0.187123 0.749305 0.53296
H1W H 0.186951 0.722025 0.544104
H1W H 0.242038 0.731997 0.518107
O2W O 0.447237 0.852335 0.549337
H2W H 0.367533 0.818918 0.547606
H2W H 0.401962 0.869115 0.564004
O3W O 0.801343 0.817384 0.514688
H3W H 0.903942 0.802809 0.524205
H3W H 0.695989 0.825391 0.5268
'O1B O 0.463935 0.930195 0.640203
'O2B O 0.379067 0.855979 0.608211

#END
