data_str_m2_o31_3(3^2.4)2
_audit_creation_date              2016-02-09T05:54:19-0800
_symmetry_space_group_name_H-M    P1
_symmetry_Int_Tables_number       1
_space_group_crystal_system       triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    12.3342
_cell_length_b                    12.3730895
_cell_length_c                    8.87090486
_cell_angle_alpha                 75.4778300
_cell_angle_beta                  78.9578764
_cell_angle_gamma                 63.3878979
_cell_volume                      1166.79724184

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_description
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_type_partial_charge
C1    C     C_R   0.974976 0.389038 0.396479 0.000000
C2    C     C_R   0.011087 0.567719 0.302540 0.000000
C3    C     C_R   0.862044 0.544108 0.196929 0.000000
C4    C     C_R   0.040024 0.454127 0.397276 0.000000
H1    H     H_    0.118464 0.413109 0.463658 0.000000
C5    C     C_R   0.923129 0.612817 0.200171 0.000000
H2    H     H_    0.900672 0.702324 0.125631 0.000000
C6    C     C_R   0.882982 0.436721 0.302135 0.000000
H3    H     H_    0.832024 0.384467 0.305034 0.000000
C7    C     C_1   0.139477 0.689149 0.296129 0.000000
C8    C     C_1   0.079969 0.634006 0.301131 0.000000
C9    C     C_1   0.650102 0.644329 0.096369 0.000000
C10   C     C_1   0.754589 0.596664 0.120062 0.000000
C11   C     C_1   0.087835 0.154715 0.423160 0.000000
C12   C     C_1   0.031526 0.259979 0.432619 0.000000
O1    O     O_R   0.247489 0.959079 0.462531 0.000000
O2    O     O_R   0.172488 0.043021 0.223364 0.000000
C13   C     C_R   0.164779 0.043119 0.373135 0.000000
O3    O     O_R   0.482371 0.906916 0.332736 0.000000
O4    O     O_R   0.400334 0.019154 0.102983 0.000000
C14   C     C_R   0.475627 0.992015 0.206511 0.000000
Cu1   Cu    Cu3+1 0.376343 0.818963 0.389584 0.000000
Cu2   Cu    Cu3+1 0.306211 0.928567 0.108321 0.000000
O5    O     O_R   0.493033 0.692597 0.282050 0.000000
O6    O     O_R   0.458597 0.803397 0.035340 0.000000
O7    O     O_R   0.262835 0.746958 0.402866 0.000000
O8    O     O_R   0.224582 0.821743 0.146173 0.000000
C15   C     C_R   0.523771 0.705491 0.131552 0.000000
C16   C     C_R   0.210790 0.755233 0.282165 0.000000
C17   C     C_R   0.806253 0.266105 0.154934 0.000000
C18   C     C_R   0.802910 0.265764 0.883811 0.000000
C19   C     C_R   0.698493 0.168675 0.086744 0.000000
C20   C     C_R   0.840839 0.299408 0.996773 0.000000
H4    H     H_    0.895853 0.350833 0.962239 0.000000
C21   C     C_R   0.731948 0.200710 0.930986 0.000000
H5    H     H_    0.701767 0.175228 0.844125 0.000000
C22   C     C_R   0.735729 0.201266 0.197037 0.000000
H6    H     H_    0.708377 0.176644 0.319267 0.000000
C23   C     C_1   0.844598 0.306808 0.574202 0.000000
C24   C     C_1   0.831988 0.294362 0.716025 0.000000
C25   C     C_1   0.556133 0.051812 0.172881 0.000000
C26   C     C_1   0.621984 0.104226 0.135070 0.000000
C27   C     C_1   0.846502 0.307848 0.412115 0.000000
C28   C     C_1   0.836158 0.295396 0.284887 0.000000

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1    C12   1.404 1_655  S
C2    C8    1.418 .      S
C3    C10   1.413 .      S
C4    H1    1.081 .      S
C5    H2    1.081 .      S
C6    H3    1.079 .      S
C7    C16   1.418 .      S
C9    C15   1.405 .      S
C11   C13   1.406 .      S
C12   C1    1.404 1_455  S
O1    Cu1   1.911 .      S
O2    Cu2   1.938 1_545  S
O3    Cu1   1.974 .      S
O4    Cu2   1.930 1_545  S
C14   C25   1.434 1_565  S
Cu1   Cu2   2.625 .      S
Cu1   O5    1.906 .      S
Cu1   O7    1.941 .      S
Cu2   O2    1.938 1_565  S
Cu2   O4    1.930 1_565  S
Cu2   O6    1.944 .      S
Cu2   O8    1.927 .      S
C17   C28   1.445 .      S
C18   C24   1.454 .      S
C19   C26   1.435 .      S
C20   H4    1.081 .      S
C21   H5    1.081 .      S
C22   H6    1.081 .      S
C23   C27   1.430 .      S
C25   C14   1.434 1_545  S
C1    C4    1.370 1_655  A
C1    C6    1.361 .      A
C2    C4    1.372 .      A
C2    C5    1.376 1_455  A
C3    C5    1.373 .      A
C3    C6    1.366 .      A
C4    C1    1.370 1_455  A
C5    C2    1.376 1_655  A
O1    C13   1.303 1_565  A
O2    C13   1.314 .      A
C13   O1    1.303 1_545  A
O3    C14   1.317 .      A
O4    C14   1.308 1_545  A
C14   O4    1.308 1_565  A
O5    C15   1.306 .      A
O6    C15   1.309 .      A
O7    C16   1.311 .      A
O8    C16   1.308 .      A
C17   C20   1.399 1_554  A
C17   C22   1.375 .      A
C18   C20   1.400 .      A
C18   C21   1.382 .      A
C19   C21   1.375 1_554  A
C19   C22   1.366 .      A
C20   C17   1.399 1_556  A
C21   C19   1.375 1_556  A
C7    C8    1.195 .      T
C9    C10   1.189 .      T
C11   C12   1.187 .      T
C23   C24   1.217 .      T
C25   C26   1.205 .      T
C27   C28   1.214 .      T
