
#######################################################################
#
#                 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_VESTA_phase_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                   8.50834
_cell_length_b                   8.65128
_cell_length_c                   28.89398
_cell_angle_alpha                90.27884
_cell_angle_beta                 86.71574
_cell_angle_gamma                74.62875
_cell_volume                     2046.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.301964 0.392172 0.496479
N1 N 0.422243 0.300811 0.399014
N3 N 0.957142 0.215216 0.320847
C1 C 0.328461 0.199421 0.471172
C3 C 0.395231 0.171370 0.425201
C5 C 0.300485 0.448462 0.403208
C7 C 0.227044 0.503732 0.447420
C9 C 0.100500 0.644397 0.452368
C11 C 0.048373 0.734934 0.413613
C13 C 0.121050 0.682856 0.369885
C15 C 0.245156 0.540466 0.364619
C17 C 0.291140 0.076075 0.496738
C19 C 0.323978 -0.078104 0.477641
C21 C 0.393906 -0.108140 0.432571
C23 C 0.429086 0.015061 0.406472
C25 C 0.528786 0.265056 0.356527
C27 C 0.708272 0.190886 0.366329
C29 C 0.810704 0.150295 0.319728
C31 C 1.056581 0.149435 0.361091
C33 C 0.955587 0.208515 0.406864
C35 C 0.781830 0.300841 0.395672
C37 C 0.793218 0.449549 0.368273
C39 C 0.905413 0.395387 0.324129
H1 H 1.035936 0.184179 0.290074
H3 H 0.519887 0.377315 0.338281
H5 H 0.489068 0.185729 0.332426
H7 H 0.241448 0.101163 0.532346
H9 H 0.298068 -0.174895 0.498014
H11 H 0.481198 -0.009347 0.371063
H13 H 0.419736 -0.228453 0.417349
H15 H 0.705000 0.337585 0.427763
H17 H 0.296991 0.501421 0.329917
H19 H 0.042860 0.682222 0.486686
H21 H 1.017294 0.435088 0.324149
H23 H 0.845183 0.436866 0.292296
H25 H 0.717406 0.079243 0.385329
H27 H 0.671627 0.518481 0.359145
H29 H 0.842355 0.528517 0.389772
H31 H 0.077248 0.747782 0.338887
H33 H -0.049833 0.845044 0.417553
H35 H 0.741664 0.206763 0.290525
H37 H 0.852678 0.021400 0.312198
H39 H 1.091778 0.018491 0.357109
H41 H 1.167893 0.189951 0.357291
H43 H 1.012264 0.287293 0.426047
H45 H 0.954200 0.106376 0.429131
O1 O 1.202680 0.195815 0.258218
O3 O 1.429216 0.055297 0.216958
O5 O 1.023096 0.002831 0.229285
C41 C 1.281278 0.080520 0.231108
C43 C 1.190663 -0.038332 0.214312
H47 H 1.254947 -0.158386 0.226097
H49 H 1.207667 -0.044718 0.176060
H107 H 0.998354 -0.097050 0.242374
O7 O 1.518534 -0.465509 0.270208
O9 O 1.710457 -0.357867 0.238140
O11 O 1.593671 -0.077731 0.291335
C85 C 1.587590 -0.353177 0.266249
C87 C 1.522323 -0.206372 0.298552
H51 H 1.545467 -0.248730 0.334027
H53 H 1.388088 -0.169438 0.296993
H105 H 1.548644 -0.022881 0.262917
S3 S 1.893938 -1.207527 0.006900
N5 N 1.791387 -1.104715 0.104858
N7 N 1.742938 -0.588464 0.173759
C45 C 1.693907 -1.179610 0.032470
C47 C 1.661391 -1.122422 0.078707
C49 C 1.941859 -1.223221 0.099947
C51 C 2.001804 -1.289551 0.055575
C53 C 2.145660 -1.412928 0.050053
C55 C 2.236064 -1.468184 0.088257
C57 C 2.180089 -1.402000 0.132113
C59 C 2.033239 -1.282468 0.138048
C61 C 1.569486 -1.205416 0.006539
C63 C 1.409610 -1.169825 0.025629
C65 C 1.375544 -1.110442 0.071081
C67 C 1.499644 -1.087555 0.097668
C69 C 1.753553 -0.999973 0.146239
C71 C 1.689300 -0.822624 0.134000
C73 C 1.656810 -0.718198 0.179036
C75 C 1.683182 -0.486260 0.133185
C77 C 1.727514 -0.588508 0.088135
C79 C 1.807881 -0.762849 0.100566
C81 C 1.966503 -0.766358 0.123909
C83 C 1.924607 -0.660349 0.168249
H55 H 1.665700 -1.033932 0.170885
H57 H 1.865734 -1.014037 0.164399
H59 H 1.471140 -1.044634 0.133528
H61 H 1.598308 -1.247704 -0.029299
H63 H 1.988521 -1.238434 0.172971
H65 H 1.311793 -1.186114 0.005051
H67 H 1.250905 -1.083701 0.086326
H69 H 2.245130 -1.446231 0.162864
H71 H 1.835755 -0.839528 0.069169
H73 H 1.573555 -0.806683 0.117106
H75 H 2.349317 -1.563185 0.083707
H77 H 2.186950 -1.464857 0.015638
H79 H 2.048504 -0.722252 0.099820
H81 H 2.030735 -0.889400 0.132416
H83 H 1.551223 -0.436007 0.139803
H85 H 1.740392 -0.387115 0.133657
H87 H 1.980948 -0.560331 0.167252
H89 H 1.959414 -0.728835 0.199559
H91 H 1.704882 -0.788178 0.209078
H93 H 1.527124 -0.661536 0.187377
H95 H 1.617960 -0.579869 0.068924
H97 H 1.812634 -0.542955 0.065548
H99 H 1.720683 -0.508623 0.203540

#END
