data_str_m2_o35_dia
_audit_creation_date              2014-08-17T11:01:57-0400
_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                    19.0153373
_cell_length_b                    17.3145742
_cell_length_c                    14.7729306
_cell_angle_alpha                 110.339286
_cell_angle_beta                  114.076806
_cell_angle_gamma                 60.3142393
_cell_volume                      3792.39186118

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   0.682360 0.011375 0.389904 0.004064
C2    C     C_R   0.806785 0.825218 0.457429 -0.010211
C3    C     C_R   0.748589 0.837360 0.360385 -0.086935
H1    H     H_    0.747190 0.777273 0.305165 0.106872
C4    C     C_R   0.690796 0.924191 0.329212 -0.082462
H2    H     H_    0.650567 0.921762 0.252339 0.128729
C5    C     C_R   0.784651 0.255861 0.318053 -0.086969
H3    H     H_    0.809603 0.183922 0.314447 0.111537
C6    C     C_R   0.842077 0.299304 0.367246 -0.084068
H4    H     H_    0.908494 0.257584 0.395795 0.108772
C7    C     C_R   0.284758 0.256886 0.242302 0.015316
C8    C     C_R   0.279432 0.235720 0.322172 -0.079163
H5    H     H_    0.330054 0.176460 0.352439 0.115290
C9    C     C_R   0.216032 0.292000 0.372023 -0.084206
H6    H     H_    0.218571 0.271428 0.434897 0.106520
C10   C     C_R   0.153707 0.375688 0.347559 -0.007288
C11   C     C_R   0.156844 0.396783 0.266123 -0.084293
H7    H     H_    0.111362 0.461145 0.243660 0.105559
C12   C     C_R   0.220521 0.339859 0.215975 -0.079555
H8    H     H_    0.223591 0.365191 0.161021 0.110577
C13   C     C_R   0.740751 0.999885 0.487889 -0.089060
H9    H     H_    0.742273 0.060112 0.542752 0.113162
C14   C     C_R   0.799228 0.912100 0.519354 -0.083686
H10   H     H_    0.840299 0.913052 0.595907 0.109382
C15   C     C_R   0.696686 0.303935 0.280156 0.012310
C16   C     C_R   0.816315 0.393800 0.383503 -0.008058
C17   C     C_R   0.729107 0.440719 0.344424 -0.085646
H11   H     H_    0.703291 0.513439 0.353609 0.108744
C18   C     C_R   0.672360 0.397809 0.296181 -0.078751
H12   H     H_    0.605734 0.441013 0.272616 0.126001
C19   C     C_R   0.307375 0.400284 0.026387 0.002665
C20   C     C_R   0.316396 0.371068 0.927072 -0.080026
H13   H     H_    0.376986 0.320203 0.917270 0.130072
C21   C     C_R   0.251575 0.402376 0.836465 -0.085710
H14   H     H_    0.268327 0.373362 0.766600 0.107406
C22   C     C_R   0.167821 0.467415 0.832350 -0.009278
C23   C     C_R   0.157588 0.497748 0.931430 -0.083494
H15   H     H_    0.096030 0.547703 0.939109 0.107661
C24   C     C_R   0.223202 0.466200 0.023152 -0.093339
H16   H     H_    0.206217 0.493896 0.092818 0.098842
C25   C     C_3   0.980389 0.540369 0.529386 0.000638
C26   C     C_1   0.876064 0.443144 0.440249 -0.018679
C27   C     C_1   0.920731 0.488657 0.486787 -0.008842
C28   C     C_1   0.041175 0.524099 0.644742 -0.009157
C29   C     C_1   0.096771 0.499919 0.729906 -0.019197
C30   C     C_1   0.090439 0.439655 0.407948 -0.019189
C31   C     C_1   0.041011 0.491273 0.461451 -0.008515
C32   C     C_1   0.870662 0.727441 0.489962 -0.019891
C33   C     C_1   0.921456 0.646802 0.513326 -0.009779
O1    O     O_R   0.395411 0.369136 0.222417 -0.268612
O2    O     O_R   0.449093 0.281812 0.089500 -0.271611
C34   C     C_R   0.385464 0.351454 0.119498 0.249755
O3    O     O_R   0.567492 0.328080 0.296754 -0.268098
O4    O     O_R   0.616944 0.193063 0.190824 -0.263214
C35   C     C_R   0.625833 0.270212 0.252242 0.260710
Cu1   Cu    Cu3+1 0.493366 0.293581 0.319243 0.391386
Cu2   Cu    Cu3+1 0.512475 0.176797 0.156019 0.380967
O5    O     O_R   0.593438 0.194949 0.386141 -0.261711
O6    O     O_R   0.572729 0.088464 0.245771 -0.270123
O7    O     O_R   0.423196 0.241486 0.319257 -0.266684
O8    O     O_R   0.403447 0.184711 0.149975 -0.265371
C36   C     C_R   0.613943 0.104144 0.342402 0.256740
C37   C     C_R   0.373586 0.222732 0.232594 0.261192

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    C36   1.653 .      S
C2    C32   1.620 .      S
C3    H1    1.081 .      S
C4    H2    1.080 .      S
C5    H3    1.081 .      S
C6    H4    1.081 .      S
C7    C37   1.540 .      S
C8    H5    1.081 .      S
C9    H6    1.081 .      S
C10   C30   1.529 .      S
C11   H7    1.081 .      S
C12   H8    1.080 .      S
C13   H9    1.081 1_565  S
H9    C13   1.081 1_545  S
C14   H10   1.081 .      S
C15   C35   1.576 .      S
C16   C26   1.552 .      S
C17   H11   1.081 .      S
C18   H12   1.081 .      S
C19   C34   1.646 .      S
C20   H13   1.080 .      S
C21   H14   1.081 .      S
C22   C29   1.613 .      S
C23   H15   1.081 .      S
C24   H16   1.081 .      S
C25   C27   1.586 .      S
C25   C28   1.650 1_655  S
C25   C31   1.562 1_655  S
C25   C33   1.658 .      S
C28   C25   1.650 1_455  S
C31   C25   1.562 1_455  S
O1    Cu1   1.985 .      S
O2    Cu2   1.957 .      S
O3    Cu1   1.951 .      S
O4    Cu2   1.977 .      S
Cu1   Cu2   2.575 .      S
Cu1   O5    1.984 .      S
Cu1   O7    1.946 .      S
Cu2   O6    1.961 .      S
Cu2   O8    1.975 .      S
C1    C4    1.430 1_545  A
C1    C13   1.427 1_545  A
C2    C3    1.417 .      A
C2    C14   1.434 .      A
C3    C4    1.453 .      A
C4    C1    1.430 1_565  A
C5    C6    1.440 .      A
C5    C15   1.409 .      A
C6    C16   1.415 .      A
C7    C8    1.404 .      A
C7    C12   1.404 .      A
C8    C9    1.417 .      A
C9    C10   1.396 .      A
C10   C11   1.404 .      A
C11   C12   1.424 .      A
C13   C1    1.427 1_565  A
C13   C14   1.469 .      A
C15   C18   1.410 .      A
C16   C17   1.398 .      A
C17   C18   1.422 .      A
C19   C20   1.429 1_554  A
C19   C24   1.426 .      A
C20   C19   1.429 1_556  A
C20   C21   1.450 .      A
C21   C22   1.414 .      A
C22   C23   1.433 .      A
C23   C24   1.467 1_556  A
C24   C23   1.467 1_554  A
O1    C34   1.393 .      A
O2    C34   1.317 .      A
O3    C35   1.305 .      A
O4    C35   1.376 .      A
O5    C36   1.391 .      A
O6    C36   1.324 .      A
O7    C37   1.290 .      A
O8    C37   1.372 .      A
C26   C27   1.275 .      T
C28   C29   1.311 .      T
C30   C31   1.261 .      T
C32   C33   1.315 .      T
