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data_NEDPAO
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   22.0422(3)
_cell_length_b                   10.6891(2)
_cell_length_c                   7.6668(1)
_cell_angle_alpha                90
_cell_angle_beta                 104.8463(8)
_cell_angle_gamma                90
_cell_volume                     1746.08
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0 0.33181 0.75
O1 O 0.06145 0.46601 0.6957
H1 H 0.051 0.519 0.645
H2 H 0.0967 0.447 0.68
O2 O -0.31611 0.0897 0.1976
O3 O -0.07265 0.18372 0.75583
O4 O -0.04302 0.31492 0.50123
C1 C -0.21466 0.13613 0.3807
C2 C -0.17421 0.12634 0.5544
H3 H -0.1862 0.0808 0.6434
C3 C -0.11671 0.1846 0.5919
C4 C -0.0974 0.25606 0.45998
C5 C -0.13791 0.26155 0.2865
H4 H -0.1259 0.3055 0.1961
C6 C -0.19533 0.20245 0.2487
H5 H -0.2216 0.207 0.1327
C7 C -0.27749 0.08285 0.3426
H6 H -0.2889 0.0407 0.4355
C8 C -0.08651 0.1181 0.9013
H7 H -0.0529 0.1295 1.008
H8 H -0.0912 0.0306 0.8725
H9 H -0.1248 0.1497 0.9221
O1B* O -0.06145 0.46601 0.8043
H1B* H -0.051 0.519 0.855
H2B* H -0.0967 0.447 0.82
O2B* O 0.31611 0.0897 1.3024
O3B* O 0.07265 0.18372 0.74417
O4B* O 0.04302 0.31492 0.99877
C1B* C 0.21466 0.13613 1.1193
C2B* C 0.17421 0.12634 0.9456
H3B* H 0.1862 0.0808 0.8566
C3B* C 0.11671 0.1846 0.9081
C4B* C 0.0974 0.25606 1.04002
C5B* C 0.13791 0.26155 1.2135
H4B* H 0.1259 0.3055 1.3039
C6B* C 0.19533 0.20245 1.2513
H5B* H 0.2216 0.207 1.3673
C7B* C 0.27749 0.08285 1.1574
H6B* H 0.2889 0.0407 1.0645
C8B* C 0.08651 0.1181 0.5987
H7B* H 0.0529 0.1295 0.492
H8B* H 0.0912 0.0306 0.6275
H9B* H 0.1248 0.1497 0.5779
Cu1 Cu 1 0.33181 0.75
O1 O 1.06145 0.46601 0.6957
H1 H 1.051 0.519 0.645
H2 H 1.0967 0.447 0.68
O2 O 0.68389 0.0897 0.1976
O3 O 0.92735 0.18372 0.75583
O4 O 0.95698 0.31492 0.50123
C1 C 0.78534 0.13613 0.3807
C2 C 0.82579 0.12634 0.5544
H3 H 0.8138 0.0808 0.6434
C3 C 0.88329 0.1846 0.5919
C4 C 0.9026 0.25606 0.45998
C5 C 0.86209 0.26155 0.2865
H4 H 0.8741 0.3055 0.1961
C6 C 0.80467 0.20245 0.2487
H5 H 0.7784 0.207 0.1327
C7 C 0.72251 0.08285 0.3426
H6 H 0.7111 0.0407 0.4355
C8 C 0.91349 0.1181 0.9013
H7 H 0.9471 0.1295 1.008
H8 H 0.9088 0.0306 0.8725
H9 H 0.8752 0.1497 0.9221
O1B* O 0.93855 0.46601 0.8043
H1B* H 0.949 0.519 0.855
H2B* H 0.9033 0.447 0.82
O2B* O 1.31611 0.0897 1.3024
O3B* O 1.07265 0.18372 0.74417
O4B* O 1.04302 0.31492 0.99877
C1B* C 1.21466 0.13613 1.1193
C2B* C 1.17421 0.12634 0.9456
H3B* H 1.1862 0.0808 0.8566
C3B* C 1.11671 0.1846 0.9081
C4B* C 1.0974 0.25606 1.04002
C5B* C 1.13791 0.26155 1.2135
H4B* H 1.1259 0.3055 1.3039
C6B* C 1.19533 0.20245 1.2513
H5B* H 1.2216 0.207 1.3673
C7B* C 1.27749 0.08285 1.1574
H6B* H 1.2889 0.0407 1.0645
C8B* C 1.08651 0.1181 0.5987
H7B* H 1.0529 0.1295 0.492
H8B* H 1.0912 0.0306 0.6275
H9B* H 1.1248 0.1497 0.5779
Cu1 Cu 0.5 0.83181 0.75
O1 O 0.56145 0.96601 0.6957
H1 H 0.551 1.019 0.645
H2 H 0.5967 0.947 0.68
O2 O 0.18389 0.5897 0.1976
O3 O 0.42735 0.68372 0.75583
O4 O 0.45698 0.81492 0.50123
C1 C 0.28534 0.63613 0.3807
C2 C 0.32579 0.62634 0.5544
H3 H 0.3138 0.5808 0.6434
C3 C 0.38329 0.6846 0.5919
C4 C 0.4026 0.75606 0.45998
C5 C 0.36209 0.76155 0.2865
H4 H 0.3741 0.8055 0.1961
C6 C 0.30467 0.70245 0.2487
H5 H 0.2784 0.707 0.1327
C7 C 0.22251 0.58285 0.3426
H6 H 0.2111 0.5407 0.4355
C8 C 0.41349 0.6181 0.9013
H7 H 0.4471 0.6295 1.008
H8 H 0.4088 0.5306 0.8725
H9 H 0.3752 0.6497 0.9221
O1B* O 0.43855 0.96601 0.8043
H1B* H 0.449 1.019 0.855
H2B* H 0.4033 0.947 0.82
O2B* O 0.81611 0.5897 1.3024
O3B* O 0.57265 0.68372 0.74417
O4B* O 0.54302 0.81492 0.99877
C1B* C 0.71466 0.63613 1.1193
C2B* C 0.67421 0.62634 0.9456
H3B* H 0.6862 0.5808 0.8566
C3B* C 0.61671 0.6846 0.9081
C4B* C 0.5974 0.75606 1.04002
C5B* C 0.63791 0.76155 1.2135
H4B* H 0.6259 0.8055 1.3039
C6B* C 0.69533 0.70245 1.2513
H5B* H 0.7216 0.707 1.3673
C7B* C 0.77749 0.58285 1.1574
H6B* H 0.7889 0.5407 1.0645
C8B* C 0.58651 0.6181 0.5987
H7B* H 0.5529 0.6295 0.492
H8B* H 0.5912 0.5306 0.6275
H9B* H 0.6248 0.6497 0.5779
Cu1 Cu 0 0.66819 0.25
O1 O -0.06145 0.53399 0.3043
H1 H -0.051 0.481 0.355
H2 H -0.0967 0.553 0.32
O2 O 0.31611 0.9103 0.8024
O3 O 0.07265 0.81628 0.24417
O4 O 0.04302 0.68508 0.49877
C1 C 0.21466 0.86387 0.6193
C2 C 0.17421 0.87366 0.4456
H3 H 0.1862 0.9192 0.3566
C3 C 0.11671 0.8154 0.4081
C4 C 0.0974 0.74394 0.54002
C5 C 0.13791 0.73845 0.7135
H4 H 0.1259 0.6945 0.8039
C6 C 0.19533 0.79755 0.7513
H5 H 0.2216 0.793 0.8673
C7 C 0.27749 0.91715 0.6574
H6 H 0.2889 0.9593 0.5645
C8 C 0.08651 0.8819 0.0987
H7 H 0.0529 0.8705 -0.008
H8 H 0.0912 0.9694 0.1275
H9 H 0.1248 0.8503 0.0779
O1B* O 0.06145 0.53399 0.1957
H1B* H 0.051 0.481 0.145
H2B* H 0.0967 0.553 0.18
O2B* O -0.31611 0.9103 -0.3024
O3B* O -0.07265 0.81628 0.25583
O4B* O -0.04302 0.68508 0.00123
C1B* C -0.21466 0.86387 -0.1193
C2B* C -0.17421 0.87366 0.0544
H3B* H -0.1862 0.9192 0.1434
C3B* C -0.11671 0.8154 0.0919
C4B* C -0.0974 0.74394 -0.04002
C5B* C -0.13791 0.73845 -0.2135
H4B* H -0.1259 0.6945 -0.3039
C6B* C -0.19533 0.79755 -0.2513
H5B* H -0.2216 0.793 -0.3673
C7B* C -0.27749 0.91715 -0.1574
H6B* H -0.2889 0.9593 -0.0645
C8B* C -0.08651 0.8819 0.4013
H7B* H -0.0529 0.8705 0.508
H8B* H -0.0912 0.9694 0.3725
H9B* H -0.1248 0.8503 0.4221
Cu1 Cu 1 0.66819 0.25
O1 O 0.93855 0.53399 0.3043
H1 H 0.949 0.481 0.355
H2 H 0.9033 0.553 0.32
O2 O 1.31611 0.9103 0.8024
O3 O 1.07265 0.81628 0.24417
O4 O 1.04302 0.68508 0.49877
C1 C 1.21466 0.86387 0.6193
C2 C 1.17421 0.87366 0.4456
H3 H 1.1862 0.9192 0.3566
C3 C 1.11671 0.8154 0.4081
C4 C 1.0974 0.74394 0.54002
C5 C 1.13791 0.73845 0.7135
H4 H 1.1259 0.6945 0.8039
C6 C 1.19533 0.79755 0.7513
H5 H 1.2216 0.793 0.8673
C7 C 1.27749 0.91715 0.6574
H6 H 1.2889 0.9593 0.5645
C8 C 1.08651 0.8819 0.0987
H7 H 1.0529 0.8705 -0.008
H8 H 1.0912 0.9694 0.1275
H9 H 1.1248 0.8503 0.0779
O1B* O 1.06145 0.53399 0.1957
H1B* H 1.051 0.481 0.145
H2B* H 1.0967 0.553 0.18
O2B* O 0.68389 0.9103 -0.3024
O3B* O 0.92735 0.81628 0.25583
O4B* O 0.95698 0.68508 0.00123
C1B* C 0.78534 0.86387 -0.1193
C2B* C 0.82579 0.87366 0.0544
H3B* H 0.8138 0.9192 0.1434
C3B* C 0.88329 0.8154 0.0919
C4B* C 0.9026 0.74394 -0.04002
C5B* C 0.86209 0.73845 -0.2135
H4B* H 0.8741 0.6945 -0.3039
C6B* C 0.80467 0.79755 -0.2513
H5B* H 0.7784 0.793 -0.3673
C7B* C 0.72251 0.91715 -0.1574
H6B* H 0.7111 0.9593 -0.0645
C8B* C 0.91349 0.8819 0.4013
H7B* H 0.9471 0.8705 0.508
H8B* H 0.9088 0.9694 0.3725
H9B* H 0.8752 0.8503 0.4221
Cu1 Cu 0.5 0.16819 0.25
O1 O 0.43855 0.03399 0.3043
H1 H 0.449 -0.019 0.355
H2 H 0.4033 0.053 0.32
O2 O 0.81611 0.4103 0.8024
O3 O 0.57265 0.31628 0.24417
O4 O 0.54302 0.18508 0.49877
C1 C 0.71466 0.36387 0.6193
C2 C 0.67421 0.37366 0.4456
H3 H 0.6862 0.4192 0.3566
C3 C 0.61671 0.3154 0.4081
C4 C 0.5974 0.24394 0.54002
C5 C 0.63791 0.23845 0.7135
H4 H 0.6259 0.1945 0.8039
C6 C 0.69533 0.29755 0.7513
H5 H 0.7216 0.293 0.8673
C7 C 0.77749 0.41715 0.6574
H6 H 0.7889 0.4593 0.5645
C8 C 0.58651 0.3819 0.0987
H7 H 0.5529 0.3705 -0.008
H8 H 0.5912 0.4694 0.1275
H9 H 0.6248 0.3503 0.0779
O1B* O 0.56145 0.03399 0.1957
H1B* H 0.551 -0.019 0.145
H2B* H 0.5967 0.053 0.18
O2B* O 0.18389 0.4103 -0.3024
O3B* O 0.42735 0.31628 0.25583
O4B* O 0.45698 0.18508 0.00123
C1B* C 0.28534 0.36387 -0.1193
C2B* C 0.32579 0.37366 0.0544
H3B* H 0.3138 0.4192 0.1434
C3B* C 0.38329 0.3154 0.0919
C4B* C 0.4026 0.24394 -0.04002
C5B* C 0.36209 0.23845 -0.2135
H4B* H 0.3741 0.1945 -0.3039
C6B* C 0.30467 0.29755 -0.2513
H5B* H 0.2784 0.293 -0.3673
C7B* C 0.22251 0.41715 -0.1574
H6B* H 0.2111 0.4593 -0.0645
C8B* C 0.41349 0.3819 0.4013
H7B* H 0.4471 0.3705 0.508
H8B* H 0.4088 0.4694 0.3725
H9B* H 0.3752 0.3503 0.4221

#END
