data_str_m2_o30_tbo
_audit_creation_date              Friday 01 August 2014             
_audit_creation_method            TopCryst v.0.0.0.102              
_symmetry_space_group_name_H-M    P1                                
_symmetry_Int_Tables_number       1                                 
_symmetry_cell_setting            triclinic                         
loop_
_symmetry_equiv_pos_as_xyz        
'x, y, z'                         
_cell_length_a                    18.3601 
_cell_length_b                    18.3586 
_cell_length_c                    18.3601 
_cell_angle_alpha                 89.9813 
_cell_angle_beta                  59.9871 
_cell_angle_gamma                 59.9950 
loop_
_atom_site_label                  
_atom_site_type_symbol            
_atom_site_description            
_atom_site_fract_x                
_atom_site_fract_y                
_atom_site_fract_z                
O1      O      O_R        0.36432    0.61438    0.62755 
O2      O      O_R        0.48600    0.49142    0.62782 
C1      C      C_R        0.40450    0.56750    0.66293 
O3      O      O_R        0.36346    0.50950    0.52178 
O4      O      O_R        0.48514    0.38654    0.52205 
C2      C      C_R        0.40340    0.43367    0.52796 
Cu1     Cu     Cu3+1      0.42796    0.57280    0.49984 
Cu2     Cu     Cu3+1      0.57204    0.42720    0.50016 
O5      O      O_R        0.51400    0.50858    0.37218 
O6      O      O_R        0.63568    0.38562    0.37245 
O7      O      O_R        0.51486    0.61346    0.47795 
O8      O      O_R        0.63654    0.49050    0.47822 
C3      C      C_R        0.59550    0.43250    0.33707 
C4      C      C_R        0.59660    0.56633    0.47204 
C5      C      C_R        0.34366    0.04706    0.76156 
C6      C      C_R        0.21472    0.04745    0.89320 
C7      C      C_R        0.34639    0.04719    0.89027 
C8      C      C_R        0.25787    0.04601    0.80622 
H1      H      H_         0.22887    0.04422    0.77735 
C9      C      C_R        0.26058    0.04614    0.93425 
H2      H      H_         0.23341    0.04445    0.99217 
C10     C      C_R        0.38884    0.04575    0.80330 
H3      H      H_         0.44863    0.04379    0.77245 
C11     C      C_R        0.78141    0.95760    0.10933 
C12     C      C_R        0.65253    0.95722    0.10730 
C13     C      C_R        0.65052    0.95733    0.23839 
C14     C      C_R        0.73974    0.95616    0.06499 
H4      H      H_         0.77083    0.95439    0.00591 
C15     C      C_R        0.60954    0.95590    0.19337 
H5      H      H_         0.55236    0.95394    0.22132 
C16     C      C_R        0.73773    0.95628    0.19539 
H6      H      H_         0.76746    0.95458    0.22471 
C17     C      C_R        0.34730    0.26281    0.10701 
C18     C      C_R        0.34421    0.39444    0.10985 
C19     C      C_R        0.21567    0.39144    0.23852 
C20     C      C_R        0.38780    0.30833    0.06511 
H7      H      H_         0.44508    0.28069    0.00602 
C21     C      C_R        0.25688    0.43628    0.19592 
H8      H      H_         0.22539    0.49538    0.22551 
C22     C      C_R        0.25995    0.30535    0.19309 
H9      H      H_         0.23055    0.27569    0.22077 
C23     C      C_R        0.64949    0.61192    0.89299 
C24     C      C_R        0.65317    0.74015    0.88954 
C25     C      C_R        0.78138    0.60840    0.76117 
C26     C      C_R        0.60929    0.69792    0.93459 
H10     H      H_         0.55204    0.72772    0.99368 
C27     C      C_R        0.74048    0.69441    0.80348 
H11     H      H_         0.77216    0.72184    0.77368 
C28     C      C_R        0.73681    0.56686    0.80691 
H12     H      H_         0.76601    0.50782    0.77943 
O9      O      O_R        0.36542    0.12897    0.11117 
O10     O      O_R        0.48771    0.12934    0.98890 
C29     C      C_R        0.40585    0.16440    0.06470 
O11     O      O_R        0.51522    0.97936    0.11096 
O12     O      O_R        0.63751    0.97972    0.98869 
C30     C      C_R        0.59700    0.97349    0.06443 
Cu3     Cu     Cu3+1      0.42921    0.00126    0.06929 
Cu4     Cu     Cu3+1      0.57402    0.00169    0.92450 
O13     O      O_R        0.51553    0.87361    0.00489 
O14     O      O_R        0.63781    0.87397    0.88261 
O15     O      O_R        0.36572    0.02322    0.00510 
O16     O      O_R        0.48801    0.02359    0.88282 
C31     C      C_R        0.59738    0.83855    0.92908 
C32     C      C_R        0.40624    0.02946    0.92935 
C33     C      C_R        0.65022    0.39395    0.10941 
C34     C      C_R        0.78138    0.26315    0.10766 
C35     C      C_R        0.65193    0.39234    0.23864 
C36     C      C_R        0.73771    0.30794    0.06520 
H13     H      H_         0.76762    0.27987    0.00610 
C37     C      C_R        0.73940    0.30634    0.19375 
H14     H      H_         0.77047    0.27718    0.22180 
C38     C      C_R        0.60895    0.43644    0.19549 
H15     H      H_         0.55157    0.49549    0.22473 
C39     C      C_R        0.34503    0.26329    0.54540 
C40     C      C_R        0.34451    0.39365    0.54569 
C41     C      C_R        0.21468    0.39328    0.54551 
C42     C      C_R        0.38851    0.30667    0.54428 
H16     H      H_         0.44820    0.27694    0.54249 
C43     C      C_R        0.25887    0.43598    0.54440 
H17     H      H_         0.23066    0.49391    0.54268 
C44     C      C_R        0.25938    0.30631    0.54411 
H18     H      H_         0.23152    0.27632    0.54219 
C45     C      C_R        0.65315    0.60867    0.45432 
C46     C      C_R        0.65147    0.73961    0.45403 
C47     C      C_R        0.78239    0.61049    0.45421 
C48     C      C_R        0.60857    0.69556    0.45544 
H19     H      H_         0.54888    0.72478    0.45724 
C49     C      C_R        0.73712    0.69736    0.45533 
H20     H      H_         0.76458    0.72781    0.45704 
C50     C      C_R        0.73878    0.56712    0.45561 
H21     H      H_         0.76738    0.50927    0.45753 
C51     C      C_R        0.21468    0.73999    0.89062 
C52     C      C_R        0.34566    0.60861    0.76184 
C53     C      C_R        0.34346    0.61096    0.89302 
C54     C      C_R        0.26015    0.69561    0.80378 
H22     H      H_         0.23290    0.72468    0.77315 
C55     C      C_R        0.38824    0.56727    0.80616 
H23     H      H_         0.44784    0.50934    0.77714 
C56     C      C_R        0.25797    0.69794    0.93426 
H24     H      H_         0.22924    0.72860    0.99209 
O17     O      O_R        0.89269    0.12946    0.11419 
O18     O      O_R        0.89282    0.12951    0.99169 
C57     C      C_R        0.86356    0.16473    0.06754 
O19     O      O_R        0.10426    0.02368    0.00852 
O20     O      O_R        0.10439    0.02373    0.88601 
C58     C      C_R        0.13352    0.02975    0.93269 
Cu5     Cu     Cu3+1      0.99846    0.00177    0.07259 
Cu6     Cu     Cu3+1      0.99861    0.00183    0.92752 
O21     O      O_R        0.10425    0.87408    0.00842 
O22     O      O_R        0.10438    0.87414    0.88591 
O23     O      O_R        0.89268    0.97986    0.11410 
O24     O      O_R        0.89281    0.97992    0.99159 
C59     C      C_R        0.13351    0.83887    0.93257 
C60     C      C_R        0.86355    0.97385    0.06741 
O25     O      O_R        0.50893    0.61861    0.01118 
O26     O      O_R        0.63164    0.49629    0.88863 
C61     C      C_R        0.59086    0.57211    0.93537 
O27     O      O_R        0.50911    0.51260    0.11677 
O28     O      O_R        0.63182    0.39029    0.99422 
C62     C      C_R        0.59109    0.43686    0.07011 
Cu7     Cu     Cu3+1      0.42308    0.57673    0.07511 
Cu8     Cu     Cu3+1      0.56838    0.43188    0.92999 
O29     O      O_R        0.35982    0.51232    0.11648 
O30     O      O_R        0.48252    0.39000    0.99392 
O31     O      O_R        0.35964    0.61832    0.01089 
O32     O      O_R        0.48234    0.49601    0.88833 
C63     C      C_R        0.40059    0.43650    0.06973 
C64     C      C_R        0.40036    0.57175    0.93500 
O33     O      O_R        0.36046    0.02395    0.62750 
O34     O      O_R        0.48360    0.02271    0.62731 
C65     C      C_R        0.40138    0.02937    0.66265 
O35     O      O_R        0.50920    0.87439    0.47790 
O36     O      O_R        0.63235    0.87315    0.47771 
C66     C      C_R        0.59117    0.83853    0.47176 
Cu9     Cu     Cu3+1      0.42394    0.00220    0.49983 
Cu10    Cu     Cu3+1      0.56977    0.00072    0.49961 
O37     O      O_R        0.51011    0.98021    0.37213 
O38     O      O_R        0.63326    0.97896    0.37194 
O39     O      O_R        0.36136    0.12977    0.52173 
O40     O      O_R        0.48451    0.12853    0.52154 
C67     C      C_R        0.59233    0.97355    0.33679 
C68     C      C_R        0.40254    0.16439    0.52768 
O41     O      O_R        0.89313    0.61441    0.62775 
O42     O      O_R        0.89233    0.49236    0.62733 
C69     C      C_R        0.86353    0.56793    0.66279 
O43     O      O_R        0.89314    0.61545    0.47816 
O44     O      O_R        0.89234    0.49340    0.47775 
C70     C      C_R        0.86355    0.56926    0.47191 
Cu11    Cu     Cu3+1      0.99899    0.57294    0.50010 
Cu12    Cu     Cu3+1      0.99805    0.42841    0.49961 
O45     O      O_R        0.10470    0.50899    0.37238 
O46     O      O_R        0.10391    0.38694    0.37196 
O47     O      O_R        0.10469    0.50795    0.52197 
O48     O      O_R        0.10390    0.38590    0.52155 
C71     C      C_R        0.13350    0.43342    0.33693 
C72     C      C_R        0.13349    0.43209    0.52780 
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              
C25     C28       1.376 .         A 
Cu4     O16       1.953 .         S 
C5      C8        1.376 .         A 
C34     C36       1.376 .         A 
O12     C30       1.245 1_556     A 
O17     Cu5       1.953 .         S 
O25     Cu7       1.953 .         S 
C18     C63       1.499 .         S 
C54     H22       0.930 .         S 
C11     C14       1.376 .         A 
Cu10    O40       1.953 .         S 
Cu11    O47       1.953 1_655     S 
C17     C20       1.376 .         A 
O24     C60       1.245 1_556     A 
C44     H18       0.930 .         S 
Cu3     Cu4       2.662 1_554     S 
C24     C31       1.499 .         S 
Cu1     Cu2       2.662 .         S 
C26     H10       0.930 .         S 
Cu1     O7        1.953 .         S 
C46     C66       1.503 .         S 
O26     Cu8       1.953 .         S 
O14     C31       1.245 .         A 
O4      C2        1.245 .         A 
C20     H7        0.930 .         S 
O40     C68       1.245 .         A 
C35     C38       1.376 .         A 
Cu11    O45       1.953 1_655     S 
C7      C32       1.503 .         S 
C21     H8        0.930 .         S 
O7      C4        1.245 .         A 
Cu3     O13       1.953 1_545     S 
Cu4     O14       1.953 1_545     S 
O41     C69       1.245 .         A 
C7      C9        1.376 .         A 
O26     C61       1.245 .         A 
Cu1     O5        1.953 .         S 
C8      H1        0.930 .         S 
O5      C3        1.245 .         A 
C52     C54       1.376 .         A 
O16     C32       1.245 .         A 
O44     C70       1.245 .         A 
O33     Cu9       1.953 .         S 
C5      C10       1.376 .         A 
C16     H6        0.930 .         S 
C36     H13       0.930 .         S 
O25     C61       1.245 1_554     A 
C39     C42       1.376 .         A 
C12     C30       1.499 .         S 
O31     C64       1.245 1_554     A 
O42     Cu12      1.953 .         S 
Cu5     Cu6       2.662 1_554     S 
C41     C43       1.376 .         A 
O18     Cu6       1.953 .         S 
C37     H14       0.930 .         S 
O9      Cu3       1.953 .         S 
O45     C71       1.245 .         A 
C13     C67       1.498 .         S 
C51     C59       1.502 .         S 
O48     C72       1.245 .         A 
C25     C27       1.376 .         A 
O21     C59       1.245 1_554     A 
C39     C68       1.502 .         S 
C41     C72       1.503 .         S 
C13     C16       1.376 .         A 
O17     C57       1.245 .         A 
O1      Cu1       1.953 .         S 
C17     C29       1.499 .         S 
Cu5     O21       1.953 1_645     S 
O34     Cu10      1.953 .         S 
C4      C45       1.502 .         S 
O3      Cu1       1.953 .         S 
O19     C58       1.245 1_554     A 
O20     Cu6       1.953 1_455     S 
C55     H23       0.930 .         S 
O43     C70       1.245 .         A 
C12     C15       1.376 .         A 
C47     C50       1.376 .         A 
O11     C30       1.245 .         A 
C17     C22       1.376 .         A 
C19     C22       1.376 .         A 
Cu9     Cu10      2.662 .         S 
C19     C21       1.376 .         A 
O3      C2        1.245 .         A 
C48     H19       0.930 .         S 
O42     C69       1.245 .         A 
C53     C55       1.376 .         A 
C42     H16       0.930 .         S 
O6      C3        1.245 .         A 
C51     C54       1.376 .         A 
Cu6     O24       1.953 1_545     S 
O1      C1        1.245 .         A 
O27     Cu7       1.953 .         S 
Cu8     O32       1.953 .         S 
O15     C32       1.245 1_554     A 
Cu9     O39       1.953 .         S 
Cu7     O31       1.953 .         S 
C15     H5        0.930 .         S 
O36     Cu10      1.953 1_565     S 
O43     Cu11      1.953 .         S 
C24     C26       1.376 .         A 
O29     C63       1.245 .         A 
C27     H11       0.930 .         S 
O46     C71       1.245 .         A 
Cu2     O8        1.953 .         S 
C33     C36       1.376 .         A 
O44     Cu12      1.953 .         S 
C25     C69       1.498 .         S 
C1      C52       1.502 .         S 
C6      C8        1.376 .         A 
C6      C9        1.376 .         A 
C9      H2        0.930 .         S 
O47     C72       1.245 .         A 
C40     C42       1.376 .         A 
O22     C59       1.245 .         A 
Cu7     Cu8       2.662 1_554     S 
O10     Cu4       1.953 .         S 
O30     C63       1.245 1_556     A 
O35     C66       1.245 .         A 
C22     H9        0.930 .         S 
O8      C4        1.245 .         A 
C53     C64       1.502 .         S 
O36     C66       1.245 .         A 
Cu12    O46       1.953 1_655     S 
C11     C60       1.498 .         S 
C39     C44       1.376 .         A 
Cu8     O30       1.953 .         S 
C52     C55       1.376 .         A 
C47     C70       1.502 .         S 
O10     C29       1.245 1_556     A 
Cu10    O38       1.953 1_545     S 
C3      C35       1.499 .         S 
C47     C49       1.376 .         A 
Cu9     O37       1.953 1_545     S 
C45     C50       1.376 .         A 
O37     C67       1.245 .         A 
O32     C64       1.245 .         A 
C18     C21       1.376 .         A 
Cu5     O23       1.953 1_545     S 
C34     C57       1.499 .         S 
O2      Cu2       1.953 .         S 
C46     C49       1.376 .         A 
C46     C48       1.376 .         A 
C38     H15       0.930 .         S 
O38     C67       1.245 .         A 
C41     C44       1.376 .         A 
O4      Cu2       1.953 .         S 
O28     C62       1.245 1_556     A 
C23     C61       1.499 .         S 
Cu3     O15       1.953 .         S 
C6      C58       1.502 .         S 
C12     C14       1.376 .         A 
C33     C38       1.376 .         A 
O20     C58       1.245 .         A 
O13     C31       1.245 1_554     A 
C7      C10       1.376 .         A 
C56     H24       0.930 .         S 
C35     C37       1.376 .         A 
O34     C65       1.245 .         A 
C11     C16       1.376 .         A 
Cu11    Cu12      2.662 .         S 
O39     C68       1.245 .         A 
C50     H21       0.930 .         S 
C34     C37       1.376 .         A 
C24     C27       1.376 .         A 
C53     C56       1.376 .         A 
O35     Cu9       1.953 1_565     S 
O28     Cu8       1.953 .         S 
C33     C62       1.499 .         S 
Cu6     O22       1.953 1_645     S 
O2      C1        1.245 .         A 
O23     C60       1.245 .         A 
C18     C20       1.376 .         A 
O18     C57       1.245 1_556     A 
O27     C62       1.245 .         A 
Cu7     O29       1.953 .         S 
C23     C28       1.376 .         A 
C43     H17       0.930 .         S 
O41     Cu11      1.953 .         S 
C45     C48       1.376 .         A 
C5      C65       1.502 .         S 
C49     H20       0.930 .         S 
C13     C15       1.376 .         A 
Cu2     O6        1.953 .         S 
C28     H12       0.930 .         S 
Cu12    O48       1.953 1_655     S 
O12     Cu4       1.953 1_565     S 
C14     H4        0.930 .         S 
C10     H3        0.930 .         S 
O9      C29       1.245 .         A 
C40     C43       1.376 .         A 
C23     C26       1.376 .         A 
O19     Cu5       1.953 1_455     S 
C19     C71       1.499 .         S 
C51     C56       1.376 .         A 
O33     C65       1.245 .         A 
O11     Cu3       1.953 1_565     S 
C2      C40       1.502 .         S 
