data_str_m2_o35_pts
_audit_creation_date              2014-10-30T12:35:03-0400
_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                    19.9132
_cell_length_b                    19.9131951
_cell_length_c                    37.7137272
_cell_angle_alpha                 78.0336910
_cell_angle_beta                  101.835313
_cell_angle_gamma                 89.2932077
_cell_volume                      14295.319348

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   0.045945 0.370785 0.661328 -0.017246
C2    C     C_R   0.059222 0.250988 0.593682 -0.017749
C3    C     C_R   0.999883 0.290105 0.603882 -0.079570
H1    H     H_    0.950040 0.281693 0.588171 0.106856
C4    C     C_R   0.994320 0.340537 0.632365 -0.081404
H2    H     H_    0.941700 0.357116 0.630794 0.111134
C5    C     C_R   0.993766 0.759262 0.631335 -0.083415
H3    H     H_    0.941893 0.744163 0.631605 0.115048
C6    C     C_R   0.000008 0.823128 0.601854 -0.081586
H4    H     H_    0.951885 0.846349 0.584436 0.107637
C7    C     C_R   0.719904 0.043213 0.338125 -0.005533
C8    C     C_R   0.754350 0.105143 0.346376 -0.083331
H5    H     H_    0.731011 0.153304 0.329002 0.115108
C9    C     C_R   0.818146 0.111477 0.375810 -0.081445
H6    H     H_    0.833035 0.163420 0.376071 0.107926
C10   C     C_R   0.862421 0.057351 0.403870 -0.012869
C11   C     C_R   0.828010 0.995430 0.395627 -0.081577
H7    H     H_    0.851412 0.947281 0.412980 0.107632
C12   C     C_R   0.764215 0.989116 0.366193 -0.083406
H8    H     H_    0.749383 0.937171 0.365905 0.115008
C13   C     C_R   0.105250 0.331641 0.651104 -0.081378
H9    H     H_    0.155095 0.340009 0.666834 0.111202
C14   C     C_R   0.110861 0.281221 0.622626 -0.079544
H10   H     H_    0.163476 0.264615 0.624215 0.106895
C15   C     C_R   0.047883 0.715161 0.659452 -0.005451
C16   C     C_R   0.061848 0.857790 0.593635 -0.012824
C17   C     C_R   0.115996 0.813685 0.621720 -0.081461
H11   H     H_    0.167881 0.828764 0.621439 0.107926
C18   C     C_R   0.109733 0.749806 0.651192 -0.083350
H12   H     H_    0.157869 0.726556 0.668581 0.115132
C19   C     C_R   0.375462 0.041184 0.336307 -0.017180
C20   C     C_R   0.345807 0.989639 0.365646 -0.081414
H13   H     H_    0.363008 0.937051 0.367596 0.111153
C21   C     C_R   0.295314 0.995279 0.394112 -0.079581
H14   H     H_    0.287463 0.945504 0.410199 0.106842
C22   C     C_R   0.255531 0.054639 0.403873 -0.017711
C23   C     C_R   0.285131 0.106190 0.374530 -0.079542
H15   H     H_    0.267857 0.158772 0.372536 0.106898
C24   C     C_R   0.335641 0.100506 0.346085 -0.081397
H16   H     H_    0.343426 0.150271 0.329962 0.111212
C25   C     C_3   0.075360 0.070990 0.498742 -0.001651
C26   C     C_1   0.069073 0.931986 0.559443 -0.017715
C27   C     C_1   0.074805 0.990777 0.532369 -0.008159
C28   C     C_1   0.145699 0.067004 0.465738 -0.009508
C29   C     C_1   0.193456 0.061623 0.438840 -0.016607
C30   C     C_1   0.936527 0.064663 0.438044 -0.017716
C31   C     C_1   0.995217 0.070441 0.465114 -0.008168
C32   C     C_1   0.066112 0.188969 0.558687 -0.016597
C33   C     C_1   0.071422 0.141263 0.531771 -0.009508
O1    O     O_R   0.462949 0.087444 0.274478 -0.254288
O2    O     O_R   0.472450 0.974268 0.293976 -0.254294
C34   C     C_R   0.439027 0.034063 0.300413 0.234870
O3    O     O_R   0.442534 0.072582 0.200414 -0.259845
O4    O     O_R   0.452114 0.958335 0.220088 -0.259757
C35   C     C_R   0.413572 0.012066 0.194627 0.247949
Cu1   Cu    Cu3+1 0.523348 0.090370 0.237419 0.421383
Cu2   Cu    Cu3+1 0.534504 0.957315 0.260335 0.421384
O5    O     O_R   0.585406 0.073424 0.203779 -0.254300
O6    O     O_R   0.594904 0.960249 0.223277 -0.254289
O7    O     O_R   0.605734 0.089359 0.277666 -0.259768
O8    O     O_R   0.615313 0.975108 0.297341 -0.259843
C36   C     C_R   0.618836 0.013630 0.197346 0.234867
C37   C     C_R   0.644277 0.035627 0.303125 0.247945
O9    O     O_R   0.077668 0.437489 0.797290 -0.259857
O10   O     O_R   0.963451 0.447018 0.777828 -0.259813
C38   C     C_R   0.017223 0.408483 0.803213 0.248009
O11   O     O_R   0.078466 0.580404 0.793857 -0.254285
O12   O     O_R   0.965337 0.589838 0.774587 -0.254242
C39   C     C_R   0.018733 0.613762 0.800428 0.234789
Cu3   Cu    Cu3+1 0.095323 0.518443 0.760191 0.421365
Cu4   Cu    Cu3+1 0.962308 0.529545 0.737529 0.421379
O13   O     O_R   0.094179 0.600962 0.719889 -0.259821
O14   O     O_R   0.979959 0.610494 0.700427 -0.259858
O15   O     O_R   0.092297 0.458167 0.723124 -0.254237
O16   O     O_R   0.979167 0.467603 0.703853 -0.254274
C40   C     C_R   0.040409 0.639494 0.694510 0.248024
C41   C     C_R   0.038904 0.434257 0.697275 0.234785
C42   C     C_R   0.682416 0.006510 0.161460 -0.017173
C43   C     C_R   0.802340 0.993105 0.093893 -0.017710
C44   C     C_R   0.772774 0.941531 0.123237 -0.079544
H17   H     H_    0.790090 0.888957 0.125236 0.106895
C45   C     C_R   0.722263 0.947197 0.151684 -0.081390
H18   H     H_    0.714512 0.897424 0.167811 0.111206
C46   C     C_R   0.303504 0.942578 0.151331 -0.083328
H19   H     H_    0.326858 0.894398 0.168670 0.115096
C47   C     C_R   0.239698 0.936277 0.121893 -0.081448
H20   H     H_    0.224815 0.884340 0.121602 0.107924
C48   C     C_R   0.011707 0.677252 0.836360 -0.017232
C49   C     C_R   0.952407 0.716400 0.846586 -0.081386
H21   H     H_    0.902562 0.708047 0.830857 0.111205
C50   C     C_R   0.946812 0.766815 0.875064 -0.079548
H22   H     H_    0.894201 0.783436 0.873476 0.106893
C51   C     C_R   0.998470 0.797030 0.904007 -0.017741
C52   C     C_R   0.057802 0.757944 0.893790 -0.079579
H23   H     H_    0.107649 0.766386 0.909481 0.106860
C53   C     C_R   0.063350 0.707518 0.865305 -0.081412
H24   H     H_    0.115967 0.690972 0.866858 0.111142
C54   C     C_R   0.712067 0.058067 0.132128 -0.081418
H25   H     H_    0.694872 0.110651 0.130186 0.111158
C55   C     C_R   0.762559 0.052447 0.103662 -0.079586
H26   H     H_    0.770424 0.102226 0.087586 0.106848
C56   C     C_R   0.337943 0.004495 0.159621 -0.005532
C57   C     C_R   0.195406 0.990434 0.093865 -0.012870
C58   C     C_R   0.229811 0.052337 0.102144 -0.081579
H27   H     H_    0.206394 0.100502 0.084822 0.107637
C59   C     C_R   0.293616 0.058618 0.131579 -0.083406
H28   H     H_    0.308444 0.110557 0.131891 0.115015
C60   C     C_R   0.009771 0.332797 0.838280 -0.005457
C61   C     C_R   0.063900 0.288718 0.866409 -0.083404
H29   H     H_    0.115770 0.303837 0.866150 0.115043
C62   C     C_R   0.057680 0.224845 0.895894 -0.081587
H30   H     H_    0.105806 0.201646 0.913318 0.107638
C63   C     C_R   0.995860 0.190141 0.904110 -0.012833
C64   C     C_R   0.941698 0.234210 0.876017 -0.081464
H31   H     H_    0.889826 0.219085 0.876294 0.107927
C65   C     C_R   0.947937 0.298098 0.846540 -0.083348
H32   H     H_    0.899791 0.321300 0.829146 0.115121
C66   C     C_3   0.982434 0.976902 0.998993 -0.001649
C67   C     C_1   0.121292 0.983167 0.059689 -0.017717
C68   C     C_1   0.062593 0.977423 0.032616 -0.008170
C69   C     C_1   0.982962 0.057137 0.965377 -0.008161
C70   C     C_1   0.988666 0.115936 0.938301 -0.017718
C71   C     C_1   0.991614 0.859007 0.939016 -0.016597
C72   C     C_1   0.986335 0.906678 0.965946 -0.009506
C73   C     C_1   0.864391 0.986173 0.058919 -0.016608
C74   C     C_1   0.912128 0.980836 0.032010 -0.009506

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    C41   2.059 .      S
C2    C32   2.008 .      S
C3    H1    1.081 .      S
C4    H2    1.081 .      S
C5    H3    1.081 .      S
C6    H4    1.081 1_455  S
H4    C6    1.081 1_655  S
C7    C37   1.818 .      S
C8    H5    1.081 .      S
C9    H6    1.081 .      S
C10   C30   1.778 .      S
C11   H7    1.081 .      S
C12   H8    1.081 .      S
C13   H9    1.081 .      S
C14   H10   1.081 .      S
C15   C40   1.817 .      S
C16   C26   1.777 .      S
C17   H11   1.081 .      S
C18   H12   1.081 .      S
C19   C34   2.057 .      S
C20   H13   1.081 .      S
C21   H14   1.081 .      S
C22   C29   2.007 .      S
C23   H15   1.081 .      S
C24   H16   1.081 .      S
C25   C27   1.824 1_545  S
C25   C28   2.067 .      S
C25   C31   1.825 1_455  S
C25   C33   2.068 .      S
C27   C25   1.824 1_565  S
C31   C25   1.825 1_655  S
O1    Cu1   2.015 .      S
O2    Cu2   2.015 .      S
O3    Cu1   1.990 .      S
O4    Cu2   1.990 .      S
C35   C56   1.818 .      S
Cu1   Cu2   2.603 1_545  S
Cu1   O5    2.015 .      S
Cu1   O7    1.990 .      S
Cu2   Cu1   2.603 1_565  S
Cu2   O6    2.015 .      S
Cu2   O8    1.990 .      S
C36   C42   2.057 .      S
O9    Cu3   1.990 .      S
O10   Cu4   1.990 .      S
C38   C60   1.817 .      S
O11   Cu3   2.015 .      S
O12   Cu4   2.015 .      S
C39   C48   2.059 .      S
Cu3   Cu4   2.603 1_455  S
Cu3   O13   1.990 .      S
Cu3   O15   2.015 .      S
Cu4   Cu3   2.603 1_655  S
Cu4   O14   1.990 .      S
Cu4   O16   2.015 .      S
C43   C73   2.006 .      S
C44   H17   1.081 .      S
C45   H18   1.081 .      S
C46   H19   1.081 .      S
C47   H20   1.081 .      S
C49   H21   1.081 .      S
C50   H22   1.081 .      S
C51   C71   2.008 .      S
C52   H23   1.081 .      S
C53   H24   1.081 .      S
C54   H25   1.081 .      S
C55   H26   1.081 .      S
C57   C67   1.778 .      S
C58   H27   1.081 .      S
C59   H28   1.081 .      S
C61   H29   1.081 .      S
C62   H30   1.081 .      S
C63   C70   1.777 .      S
C64   H31   1.081 .      S
C65   H32   1.081 .      S
C66   C68   1.825 1_656  S
C66   C69   1.824 1_565  S
C66   C72   2.067 .      S
C66   C74   2.066 1_556  S
C68   C66   1.825 1_454  S
C69   C66   1.824 1_545  S
C74   C66   2.066 1_554  S
C1    C4    1.562 1_455  A
C1    C13   1.562 .      A
C2    C3    1.562 1_455  A
C2    C14   1.562 .      A
C3    C2    1.562 1_655  A
C3    C4    1.633 .      A
C4    C1    1.562 1_655  A
C5    C6    1.531 1_655  A
C5    C15   1.476 1_655  A
C6    C5    1.531 1_455  A
C6    C16   1.476 .      A
C7    C8    1.477 .      A
C7    C12   1.477 1_545  A
C8    C9    1.532 .      A
C9    C10   1.476 .      A
C10   C11   1.476 1_545  A
C11   C10   1.476 1_565  A
C11   C12   1.531 .      A
C12   C7    1.477 1_565  A
C13   C14   1.633 .      A
C15   C5    1.476 1_455  A
C15   C18   1.476 .      A
C16   C17   1.476 .      A
C17   C18   1.531 .      A
C19   C20   1.562 1_545  A
C19   C24   1.561 .      A
C20   C19   1.562 1_565  A
C20   C21   1.633 .      A
C21   C22   1.561 1_565  A
C22   C21   1.561 1_545  A
C22   C23   1.561 .      A
C23   C24   1.633 .      A
O1    C34   1.444 .      A
O2    C34   1.444 1_565  A
C34   O2    1.444 1_545  A
O3    C35   1.381 .      A
O4    C35   1.381 1_565  A
C35   O4    1.381 1_545  A
O5    C36   1.444 .      A
O6    C36   1.444 1_565  A
O7    C37   1.381 .      A
O8    C37   1.381 1_565  A
C36   O6    1.444 1_545  A
C37   O8    1.381 1_545  A
O9    C38   1.381 .      A
O10   C38   1.381 1_655  A
C38   O10   1.381 1_455  A
O11   C39   1.445 .      A
O12   C39   1.445 1_655  A
C39   O12   1.445 1_455  A
O13   C40   1.381 .      A
O14   C40   1.381 1_655  A
O15   C41   1.445 .      A
O16   C41   1.445 1_655  A
C40   O14   1.381 1_455  A
C41   O16   1.445 1_455  A
C42   C45   1.561 1_545  A
C42   C54   1.562 .      A
C43   C44   1.561 .      A
C43   C55   1.561 1_565  A
C44   C45   1.633 .      A
C45   C42   1.561 1_565  A
C46   C47   1.532 .      A
C46   C56   1.477 1_565  A
C47   C57   1.476 .      A
C48   C49   1.562 1_455  A
C48   C53   1.562 .      A
C49   C48   1.562 1_655  A
C49   C50   1.633 .      A
C50   C51   1.562 .      A
C51   C52   1.562 1_655  A
C52   C51   1.562 1_455  A
C52   C53   1.633 .      A
C54   C55   1.633 .      A
C55   C43   1.561 1_545  A
C56   C46   1.477 1_545  A
C56   C59   1.477 .      A
C57   C58   1.476 1_565  A
C58   C57   1.476 1_545  A
C58   C59   1.531 .      A
C60   C61   1.476 .      A
C60   C65   1.476 1_455  A
C61   C62   1.531 .      A
C62   C63   1.476 1_455  A
C63   C62   1.476 1_655  A
C63   C64   1.476 .      A
C64   C65   1.531 .      A
C65   C60   1.476 1_655  A
C26   C27   1.408 .      T
C28   C29   1.544 .      T
C30   C31   1.409 .      T
C32   C33   1.545 .      T
C67   C68   1.409 .      T
C69   C70   1.408 .      T
C71   C72   1.544 .      T
C73   C74   1.544 .      T
