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#                                CCDC 
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data_ZIVKAQ
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   9.968(2)
_cell_length_b                   11.207(4)
_cell_length_c                   13.394(1)
_cell_angle_alpha                100.86(1)
_cell_angle_beta                 104.42(2)
_cell_angle_gamma                101.63(1)
_cell_volume                     1373.74
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.41329 0.58895 0.78396
O1 O 0.2681 0.5617 0.7065
O2 O 0.4743 0.7257 0.8203
O3 O 0.3991 0.5395 0.876
O4 O 0.5042 0.5302 0.7313
S1 S 0.58671 0.41105 0.21604
O1 O 0.7319 0.4383 0.2935
O2 O 0.5257 0.2743 0.1797
O3 O 0.6009 0.4605 0.124
O4 O 0.4958 0.4698 0.2687
C1 C 0.7732 0.7716 0.5959
C2 C 0.7182 0.7825 0.6824
C3 C 0.7486 0.8981 0.7526
C4 C 0.8374 1.0041 0.7406
C5 C 0.8989 0.9901 0.6584
C6 C 0.8651 0.8757 0.5841
O5 O 0.692 0.9139 0.8359
O6 O 0.9919 1.0915 0.6464
C7 C 0.7282 0.6466 0.5153
O7 O 0.5767 0.6201 0.4639
C8 C 0.7604 0.5412 0.5672
N1 N 0.6931 0.4159 0.4897
C9 C 0.7456 0.3038 0.5177
C10 C 0.7321 0.2932 0.6254
C11 C 0.6477 0.1894 0.4312
C12 C 0.9009 0.3238 0.5153
H1 H 0.661 0.712 0.692
H2 H 0.855 1.083 0.787
H3 H 0.903 0.869 0.527
H4 H 0.641 0.846 0.835
H5 H 1.001 1.154 0.693
H6 H 0.779 0.652 0.462
H7 H 0.55 0.552 0.419
H8 H 0.863 0.553 0.592
H9 H 0.724 0.544 0.628
H10 H 0.706 0.423 0.427
H11 H 0.598 0.398 0.481
H12 H 0.795 0.366 0.679
H13 H 0.758 0.219 0.641
H14 H 0.635 0.287 0.625
H15 H 0.658 0.198 0.363
H16 H 0.55 0.183 0.43
H17 H 0.673 0.115 0.445
H18 H 0.905 0.33 0.446
H19 H 0.936 0.254 0.532
H20 H 0.959 0.4 0.567
C1 C 0.2268 0.2284 0.4041
C2 C 0.2818 0.2175 0.3176
C3 C 0.2514 0.1019 0.2474
C4 C 0.1626 -0.0041 0.2594
C5 C 0.1011 0.0099 0.3416
C6 C 0.1349 0.1243 0.4159
O5 O 0.308 0.0861 0.1641
O6 O 0.0081 -0.0915 0.3536
C7 C 0.2718 0.3534 0.4847
O7 O 0.4233 0.3799 0.5361
C8 C 0.2396 0.4588 0.4328
N1 N 0.3069 0.5841 0.5103
C9 C 0.2544 0.6962 0.4823
C10 C 0.2679 0.7068 0.3746
C11 C 0.3523 0.8106 0.5688
C12 C 0.0991 0.6762 0.4847
H1 H 0.339 0.288 0.308
H2 H 0.145 -0.083 0.213
H3 H 0.097 0.131 0.473
H4 H 0.359 0.154 0.165
H5 H -0.001 -0.154 0.307
H6 H 0.221 0.348 0.538
H7 H 0.45 0.448 0.581
H8 H 0.137 0.447 0.408
H9 H 0.276 0.456 0.372
H10 H 0.294 0.577 0.573
H11 H 0.402 0.602 0.519
H12 H 0.205 0.634 0.321
H13 H 0.242 0.781 0.359
H14 H 0.365 0.713 0.375
H15 H 0.342 0.802 0.637
H16 H 0.45 0.817 0.57
H17 H 0.327 0.885 0.555
H18 H 0.095 0.67 0.554
H19 H 0.064 0.746 0.468
H20 H 0.041 0.6 0.433
C13 C 0.0722 0.3051 1.0137
C14 C 0.058 0.4032 1.0865
C15 C -0.0355 0.3792 1.1476
C16 C -0.1139 0.2569 1.135
C17 C -0.0982 0.1609 1.0616
C18 C -0.0047 0.1826 1.0015
O8 O -0.0469 0.4792 1.218
O9 O -0.1791 0.0419 1.0504
C19 C 0.1714 0.331 0.9456
O10 O 0.0938 0.3033 0.8341
C20 C 0.2771 0.2504 0.9533
N2 N 0.4081 0.3079 0.9254
C21 C 0.4762 0.2202 0.8648
C22 C 0.6215 0.3022 0.8706
C23 C 0.4968 0.1163 0.9218
C24 C 0.3797 0.1716 0.7512
H21 H 0.11 0.485 1.095
H22 H -0.176 0.24 1.175
H23 H 0.006 0.116 0.954
H24 H -0.104 0.454 1.249
H25 H -0.162 -0.008 1.005
H26 H 0.225 0.42 0.97
H27 H 0.035 0.345 0.826
H28 H 0.306 0.24 1.025
H29 H 0.231 0.168 0.905
H30 H 0.475 0.353 0.986
H31 H 0.385 0.362 0.886
H32 H 0.68 0.332 0.943
H33 H 0.608 0.373 0.842
H34 H 0.668 0.253 0.83
H35 H 0.559 0.153 0.993
H36 H 0.539 0.06 0.884
H37 H 0.405 0.07 0.923
H38 H 0.289 0.12 0.75
H39 H 0.424 0.122 0.71
H40 H 0.364 0.241 0.722
C13 C 0.9278 0.6949 -0.0137
C14 C 0.942 0.5968 -0.0865
C15 C 1.0355 0.6208 -0.1476
C16 C 1.1139 0.7431 -0.135
C17 C 1.0982 0.8391 -0.0616
C18 C 1.0047 0.8174 -0.0015
O8 O 1.0469 0.5208 -0.218
O9 O 1.1791 0.9581 -0.0504
C19 C 0.8286 0.669 0.0544
O10 O 0.9062 0.6967 0.1659
C20 C 0.7229 0.7496 0.0467
N2 N 0.5919 0.6921 0.0746
C21 C 0.5238 0.7798 0.1352
C22 C 0.3785 0.6978 0.1294
C23 C 0.5032 0.8837 0.0782
C24 C 0.6203 0.8284 0.2488
H21 H 0.89 0.515 -0.095
H22 H 1.176 0.76 -0.175
H23 H 0.994 0.884 0.046
H24 H 1.104 0.546 -0.249
H25 H 1.162 1.008 -0.005
H26 H 0.775 0.58 0.03
H27 H 0.965 0.655 0.174
H28 H 0.694 0.76 -0.025
H29 H 0.769 0.832 0.095
H30 H 0.525 0.647 0.014
H31 H 0.615 0.638 0.114
H32 H 0.32 0.668 0.057
H33 H 0.392 0.627 0.158
H34 H 0.332 0.747 0.17
H35 H 0.441 0.847 0.007
H36 H 0.461 0.94 0.116
H37 H 0.595 0.93 0.077
H38 H 0.711 0.88 0.25
H39 H 0.576 0.878 0.29
H40 H 0.636 0.759 0.278

#END
