data_str_m2_o35_qtz
_audit_creation_date              2014-08-17T10:58:07-0400
_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                    19.5861908
_cell_length_b                    18.1769454
_cell_length_c                    26.7593028
_cell_angle_alpha                 106.744002
_cell_angle_beta                  82.4027636
_cell_angle_gamma                 117.122939
_cell_volume                      8119.6086928

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   0.381725 0.019578 0.699092 0.001106
C2    C     C_R   0.253054 0.018576 0.636355 -0.010815
C3    C     C_R   0.308705 0.091498 0.672304 -0.083203
H1    H     H_    0.306053 0.151656 0.678825 0.106795
C4    C     C_R   0.368543 0.092299 0.701715 -0.092286
H2    H     H_    0.404267 0.152342 0.728058 0.101605
C5    C     C_R   0.747444 0.012685 0.696029 -0.078619
H3    H     H_    0.746168 0.068778 0.723369 0.134923
C6    C     C_R   0.819595 0.028027 0.668626 -0.087547
H4    H     H_    0.864919 0.092642 0.677702 0.106515
C7    C     C_R   0.235847 0.255214 0.337193 -0.009975
C8    C     C_R   0.241524 0.181926 0.341607 -0.082755
H5    H     H_    0.272700 0.155158 0.311781 0.092080
C9    C     C_R   0.208466 0.139638 0.383387 -0.081456
H6    H     H_    0.217109 0.084437 0.381988 0.106117
C10   C     C_R   0.165661 0.165289 0.425943 -0.011170
C11   C     C_R   0.159833 0.238321 0.421745 -0.083058
H7    H     H_    0.128443 0.264386 0.451922 0.103599
C12   C     C_R   0.192845 0.280670 0.379990 -0.083047
H8    H     H_    0.183712 0.335675 0.381950 0.091839
C13   C     C_R   0.325845 0.947837 0.663045 -0.078937
H9    H     H_    0.326532 0.886698 0.656429 0.130461
C14   C     C_R   0.266818 0.947045 0.633982 -0.086061
H10   H     H_    0.229977 0.886405 0.608669 0.105376
C15   C     C_R   0.679843 0.932742 0.690439 0.006911
C16   C     C_R   0.835406 0.965187 0.631058 -0.009954
C17   C     C_R   0.768464 0.884226 0.624491 -0.083102
H11   H     H_    0.772473 0.829882 0.596639 0.108426
C18   C     C_R   0.695022 0.868525 0.652359 -0.089296
H12   H     H_    0.649672 0.803930 0.643591 0.110032
C19   C     C_R   0.813174 0.763875 0.324242 -0.007501
C20   C     C_R   0.845323 0.852599 0.347400 -0.083690
H13   H     H_    0.831553 0.892845 0.331901 0.093313
C21   C     C_R   0.897108 0.893366 0.390199 -0.081332
H14   H     H_    0.919400 0.961930 0.405491 0.108885
C22   C     C_R   0.920767 0.848842 0.413358 -0.008317
C23   C     C_R   0.889057 0.760559 0.390539 -0.083726
H15   H     H_    0.904453 0.721697 0.406327 0.103018
C24   C     C_R   0.837391 0.719630 0.347681 -0.084122
H16   H     H_    0.815329 0.651057 0.333463 0.092357
C25   C     C_3   0.061102 0.009281 0.543029 0.000426
C26   C     C_1   0.917297 0.985607 0.601599 -0.019230
C27   C     C_1   0.985112 0.006608 0.579200 -0.010108
C28   C     C_1   0.022277 0.928887 0.497583 -0.011227
C29   C     C_1   0.976410 0.892777 0.459537 -0.020933
C30   C     C_1   0.129305 0.118668 0.471980 -0.023302
C31   C     C_1   0.099770 0.080725 0.509473 -0.011570
C32   C     C_1   0.185021 0.015111 0.603499 -0.020349
C33   C     C_1   0.129446 0.009716 0.576405 -0.011048
O1    O     O_R   0.571948 0.965221 0.855949 -0.258694
O2    O     O_R   0.463017 0.836610 0.829688 -0.275222
C34   C     C_R   0.522230 0.881493 0.862482 0.247515
O3    O     O_R   0.491551 0.061219 0.871174 -0.269852
O4    O     O_R   0.386816 0.933828 0.831005 -0.262188
C35   C     C_R   0.417955 0.015982 0.866387 0.249198
Cu1   Cu    Cu3+1 0.551285 0.027110 0.813660 0.398743
Cu2   Cu    Cu3+1 0.445821 0.884077 0.778094 0.393749
O5    O     O_R   0.504813 0.059003 0.766260 -0.263202
O6    O     O_R   0.415430 0.921333 0.726745 -0.275850
O7    O     O_R   0.622602 0.006966 0.759557 -0.277567
O8    O     O_R   0.528282 0.866728 0.731499 -0.260142
C36   C     C_R   0.439128 0.004276 0.732987 0.243059
C37   C     C_R   0.604396 0.930505 0.727306 0.251564
C38   C     C_R   0.273151 0.303043 0.290012 -0.009804
C39   C     C_R   0.343316 0.393054 0.201297 -0.009171
C40   C     C_R   0.349263 0.320090 0.205499 -0.081273
H17   H     H_    0.380765 0.294140 0.175346 0.101889
C41   C     C_R   0.316247 0.277689 0.247238 -0.082641
H18   H     H_    0.325455 0.222734 0.245293 0.091408
C42   C     C_R   0.740921 0.636883 0.244176 -0.083533
H19   H     H_    0.770561 0.603016 0.250838 0.092483
C43   C     C_R   0.689174 0.596155 0.201366 -0.081790
H20   H     H_    0.681273 0.533395 0.178090 0.104809
C44   C     C_R   0.383398 0.074951 0.902335 0.012826
C45   C     C_R   0.382992 0.140493 0.884240 -0.076965
H21   H     H_    0.377991 0.129217 0.842654 0.109023
C46   C     C_R   0.398061 0.224582 0.916288 -0.082243
H22   H     H_    0.398885 0.270643 0.897847 0.105731
C47   C     C_R   0.416893 0.252266 0.969623 -0.007541
C48   C     C_R   0.415745 0.186998 0.988376 -0.082220
H23   H     H_    0.430890 0.202224 0.028737 0.102359
C49   C     C_R   0.400814 0.103227 0.956121 -0.077271
H24   H     H_    0.410037 0.061319 0.973165 0.109543
C50   C     C_R   0.267376 0.376267 0.285590 -0.082588
H25   H     H_    0.236113 0.402949 0.315388 0.091740
C51   C     C_R   0.300423 0.418595 0.243832 -0.081457
H26   H     H_    0.291713 0.473755 0.245239 0.104010
C52   C     C_R   0.755886 0.718668 0.276877 -0.007306
C53   C     C_R   0.648172 0.633697 0.187838 -0.007282
C54   C     C_R   0.662664 0.715008 0.220207 -0.082085
H27   H     H_    0.632948 0.748084 0.212363 0.104476
C55   C     C_R   0.714463 0.755966 0.262991 -0.083625
H28   H     H_    0.720702 0.818139 0.285998 0.092778
C56   C     C_R   0.521536 0.824675 0.903389 0.001834
C57   C     C_R   0.568769 0.845184 0.947033 -0.089172
H29   H     H_    0.616023 0.908476 0.956809 0.109578
C58   C     C_R   0.558038 0.787302 0.980169 -0.083518
H30   H     H_    0.598746 0.812962 0.011497 0.106098
C59   C     C_R   0.498858 0.700537 0.975147 -0.011430
C60   C     C_R   0.452419 0.680892 0.931777 -0.086197
H31   H     H_    0.404709 0.617919 0.922155 0.105995
C61   C     C_R   0.463029 0.738128 0.899047 -0.080787
H32   H     H_    0.421445 0.711419 0.868206 0.129733
C62   C     C_3   0.470233 0.509858 0.072377 0.000385
C63   C     C_1   0.592458 0.589779 0.141706 -0.020807
C64   C     C_1   0.546588 0.553737 0.103666 -0.009397
C65   C     C_1   0.472415 0.579574 0.040265 -0.012073
C66   C     C_1   0.485102 0.634391 0.011645 -0.021036
C67   C     C_1   0.439917 0.345624 0.003581 -0.020246
C68   C     C_1   0.460249 0.422414 0.031441 -0.009275
C69   C     C_1   0.379668 0.439755 0.155298 -0.020601
C70   C     C_1   0.409232 0.477827 0.117866 -0.010530

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   1.692 .      S
C2    C32   1.659 .      S
C3    H1    1.081 .      S
C4    H2    1.081 .      S
C5    H3    1.079 .      S
C6    H4    1.081 .      S
C7    C38   1.641 .      S
C8    H5    1.079 .      S
C9    H6    1.081 .      S
C10   C30   1.601 .      S
C11   H7    1.081 .      S
C12   H8    1.079 .      S
C13   H9    1.080 .      S
C14   H10   1.081 .      S
C15   C37   1.656 .      S
C16   C26   1.620 .      S
C17   H11   1.081 .      S
C18   H12   1.081 .      S
C19   C52   1.574 .      S
C20   H13   1.079 .      S
C21   H14   1.081 .      S
C22   C29   1.532 .      S
C23   H15   1.081 .      S
C24   H16   1.079 .      S
C25   C27   1.654 1_455  S
C25   C28   1.549 1_545  S
C25   C31   1.631 .      S
C25   C33   1.701 .      S
C27   C25   1.654 1_655  S
C28   C25   1.549 1_565  S
O1    Cu1   1.995 1_565  S
O2    Cu2   1.959 .      S
C34   C56   1.703 .      S
O3    Cu1   1.938 .      S
O4    Cu2   1.985 .      S
C35   C44   1.558 .      S
Cu1   O1    1.995 1_545  S
Cu1   Cu2   2.476 1_545  S
Cu1   O5    1.996 .      S
Cu1   O7    1.951 .      S
Cu2   Cu1   2.476 1_565  S
Cu2   O6    1.955 .      S
Cu2   O8    1.992 .      S
C39   C69   1.601 .      S
C40   H17   1.081 .      S
C41   H18   1.079 .      S
C42   H19   1.079 .      S
C43   H20   1.081 .      S
C45   H21   1.081 .      S
C46   H22   1.081 .      S
C47   C67   1.559 1_556  S
C48   H23   1.081 1_556  S
H23   C48   1.081 1_554  S
C49   H24   1.081 .      S
C50   H25   1.079 .      S
C51   H26   1.081 .      S
C53   C63   1.532 .      S
C54   H27   1.081 .      S
C55   H28   1.079 .      S
C57   H29   1.081 .      S
C58   H30   1.081 1_556  S
H30   C58   1.081 1_554  S
C59   C66   1.668 1_556  S
C60   H31   1.081 .      S
C61   H32   1.080 .      S
C62   C64   1.560 .      S
C62   C65   1.707 .      S
C62   C68   1.592 .      S
C62   C70   1.624 .      S
C66   C59   1.668 1_554  S
C67   C47   1.559 1_554  S
C1    C4    1.439 .      A
C1    C13   1.443 1_545  A
C2    C3    1.448 .      A
C2    C14   1.426 1_545  A
C3    C4    1.488 .      A
C5    C6    1.448 .      A
C5    C15   1.435 1_545  A
C6    C16   1.411 1_545  A
C7    C8    1.425 .      A
C7    C12   1.425 .      A
C8    C9    1.453 .      A
C9    C10   1.420 .      A
C10   C11   1.420 .      A
C11   C12   1.452 .      A
C13   C1    1.443 1_565  A
C13   C14   1.469 .      A
C14   C2    1.426 1_565  A
C15   C5    1.435 1_565  A
C15   C18   1.428 .      A
C16   C6    1.411 1_565  A
C16   C17   1.438 .      A
C17   C18   1.474 .      A
C19   C20   1.408 .      A
C19   C24   1.408 .      A
C20   C21   1.422 .      A
C21   C22   1.400 .      A
C22   C23   1.400 .      A
C23   C24   1.422 .      A
O1    C34   1.432 .      A
O2    C34   1.332 .      A
O3    C35   1.295 .      A
O4    C35   1.416 1_565  A
C35   O4    1.416 1_545  A
O5    C36   1.436 .      A
O6    C36   1.324 1_565  A
O7    C37   1.320 1_545  A
O8    C37   1.426 .      A
C36   O6    1.324 1_545  A
C37   O7    1.320 1_565  A
C38   C41   1.425 .      A
C38   C50   1.425 .      A
C39   C40   1.420 .      A
C39   C51   1.420 .      A
C40   C41   1.453 .      A
C42   C43   1.422 .      A
C42   C52   1.408 .      A
C43   C53   1.400 .      A
C44   C45   1.413 .      A
C44   C49   1.413 .      A
C45   C46   1.435 .      A
C46   C47   1.408 .      A
C47   C48   1.406 .      A
C48   C49   1.433 .      A
C50   C51   1.452 .      A
C52   C55   1.408 .      A
C53   C54   1.400 .      A
C54   C55   1.422 .      A
C56   C57   1.442 .      A
C56   C61   1.445 .      A
C57   C58   1.491 .      A
C58   C59   1.450 .      A
C59   C60   1.430 .      A
C60   C61   1.474 .      A
C26   C27   1.315 1_565  T
C27   C26   1.315 1_545  T
C28   C29   1.262 1_455  T
C29   C28   1.262 1_655  T
C30   C31   1.303 .      T
C32   C33   1.338 .      T
C63   C64   1.262 .      T
C65   C66   1.343 .      T
C67   C68   1.279 .      T
C69   C70   1.303 .      T
