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Running
Running
| data_OFERUN_clean | |
| _audit_creation_date 2014-07-02 | |
| _audit_creation_method 'Materials Studio' | |
| _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 14.7138 | |
| _cell_length_b 14.7138 | |
| _cell_length_c 14.7138 | |
| _cell_angle_alpha 109.4710 | |
| _cell_angle_beta 109.4710 | |
| _cell_angle_gamma 109.4710 | |
| loop_ | |
| _atom_site_label | |
| _atom_site_type_symbol | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_U_iso_or_equiv | |
| _atom_site_adp_type | |
| _atom_site_occupancy | |
| Zn1 Zn 0.25000 0.75000 0.50000 0.01267 Uiso 1.00 | |
| Zn2 Zn 0.75000 0.25000 0.50000 0.01267 Uiso 1.00 | |
| Zn3 Zn 0.50000 0.75000 0.25000 0.01267 Uiso 1.00 | |
| Zn4 Zn 0.50000 0.25000 0.75000 0.01267 Uiso 1.00 | |
| Zn5 Zn 0.75000 0.50000 0.25000 0.01267 Uiso 1.00 | |
| Zn6 Zn 0.25000 0.50000 0.75000 0.01267 Uiso 1.00 | |
| H1 H 0.42240 0.65640 0.53660 0.01267 Uiso 1.00 | |
| H2 H 0.31040 0.79410 0.24430 0.01267 Uiso 1.00 | |
| H3 H 0.11980 0.88580 0.46340 0.01267 Uiso 1.00 | |
| H4 H 0.54980 0.06610 0.75570 0.01267 Uiso 1.00 | |
| H5 H 0.88020 0.34360 0.76600 0.01267 Uiso 1.00 | |
| H6 H 0.45020 0.20590 0.51630 0.01267 Uiso 1.00 | |
| H7 H 0.57760 0.11420 0.23400 0.01267 Uiso 1.00 | |
| H8 H 0.68960 0.93390 0.48370 0.01267 Uiso 1.00 | |
| H9 H 0.76600 0.88020 0.34360 0.01267 Uiso 1.00 | |
| H10 H 0.51630 0.45020 0.20590 0.01267 Uiso 1.00 | |
| H11 H 0.23400 0.57760 0.11420 0.01267 Uiso 1.00 | |
| H12 H 0.48370 0.68960 0.93390 0.01267 Uiso 1.00 | |
| H13 H 0.53660 0.42240 0.65640 0.01267 Uiso 1.00 | |
| H14 H 0.24430 0.31040 0.79410 0.01267 Uiso 1.00 | |
| H15 H 0.46340 0.11980 0.88580 0.01267 Uiso 1.00 | |
| H16 H 0.75570 0.54980 0.06610 0.01267 Uiso 1.00 | |
| H17 H 0.88580 0.46340 0.11980 0.01267 Uiso 1.00 | |
| H18 H 0.06610 0.75570 0.54980 0.01267 Uiso 1.00 | |
| H19 H 0.65640 0.53660 0.42240 0.01267 Uiso 1.00 | |
| H20 H 0.79410 0.24430 0.31040 0.01267 Uiso 1.00 | |
| H21 H 0.11420 0.23400 0.57760 0.01267 Uiso 1.00 | |
| H22 H 0.93390 0.48370 0.68960 0.01267 Uiso 1.00 | |
| H23 H 0.34360 0.76600 0.88020 0.01267 Uiso 1.00 | |
| H24 H 0.20590 0.51630 0.45020 0.01267 Uiso 1.00 | |
| H25 H 0.88580 0.11980 0.46340 0.01267 Uiso 1.00 | |
| H26 H 0.06610 0.54980 0.75570 0.01267 Uiso 1.00 | |
| H27 H 0.65640 0.42240 0.53660 0.01267 Uiso 1.00 | |
| H28 H 0.79410 0.31040 0.24430 0.01267 Uiso 1.00 | |
| H29 H 0.11420 0.57760 0.23400 0.01267 Uiso 1.00 | |
| H30 H 0.93390 0.68960 0.48370 0.01267 Uiso 1.00 | |
| H31 H 0.34360 0.88020 0.76600 0.01267 Uiso 1.00 | |
| H32 H 0.20590 0.45020 0.51630 0.01267 Uiso 1.00 | |
| H33 H 0.42240 0.53660 0.65640 0.01267 Uiso 1.00 | |
| H34 H 0.31040 0.24430 0.79410 0.01267 Uiso 1.00 | |
| H35 H 0.11980 0.46340 0.88580 0.01267 Uiso 1.00 | |
| H36 H 0.54980 0.75570 0.06610 0.01267 Uiso 1.00 | |
| H37 H 0.88020 0.76600 0.34360 0.01267 Uiso 1.00 | |
| H38 H 0.45020 0.51630 0.20590 0.01267 Uiso 1.00 | |
| H39 H 0.57760 0.23400 0.11420 0.01267 Uiso 1.00 | |
| H40 H 0.68960 0.48370 0.93390 0.01267 Uiso 1.00 | |
| H41 H 0.76600 0.34360 0.88020 0.01267 Uiso 1.00 | |
| H42 H 0.51630 0.20590 0.45020 0.01267 Uiso 1.00 | |
| H43 H 0.23400 0.11420 0.57760 0.01267 Uiso 1.00 | |
| H44 H 0.48370 0.93390 0.68960 0.01267 Uiso 1.00 | |
| H45 H 0.53660 0.65640 0.42240 0.01267 Uiso 1.00 | |
| H46 H 0.24430 0.79410 0.31040 0.01267 Uiso 1.00 | |
| H47 H 0.46340 0.88580 0.11980 0.01267 Uiso 1.00 | |
| H48 H 0.75570 0.06610 0.54980 0.01267 Uiso 1.00 | |
| H49 H 0.37010 0.88180 0.37010 0.01267 Uiso 1.00 | |
| H50 H 0.51170 0.00000 0.62990 0.01267 Uiso 1.00 | |
| H51 H 0.48830 0.11820 0.48830 0.01267 Uiso 1.00 | |
| H52 H 0.62990 0.00000 0.51170 0.01267 Uiso 1.00 | |
| H53 H 0.48830 0.48830 0.11820 0.01267 Uiso 1.00 | |
| H54 H 0.51170 0.62990 -0.00000 0.01267 Uiso 1.00 | |
| H55 H 0.37010 0.37010 0.88180 0.01267 Uiso 1.00 | |
| H56 H 0.62990 0.51170 -0.00000 0.01267 Uiso 1.00 | |
| H57 H 0.00000 0.62990 0.51170 0.01267 Uiso 1.00 | |
| H58 H 0.88180 0.37010 0.37010 0.01267 Uiso 1.00 | |
| H59 H 0.00000 0.51170 0.62990 0.01267 Uiso 1.00 | |
| H60 H 0.11820 0.48830 0.48830 0.01267 Uiso 1.00 | |
| C1 C 0.41456 0.68356 0.47280 0.01267 Uiso 1.00 | |
| C2 C 0.21076 0.94176 0.52720 0.01267 Uiso 1.00 | |
| C3 C 0.78924 0.31644 0.73100 0.01267 Uiso 1.00 | |
| C4 C 0.58544 0.05824 0.26900 0.01267 Uiso 1.00 | |
| C5 C 0.73100 0.78924 0.31644 0.01267 Uiso 1.00 | |
| C6 C 0.26900 0.58544 0.05824 0.01267 Uiso 1.00 | |
| C7 C 0.47280 0.41456 0.68356 0.01267 Uiso 1.00 | |
| C8 C 0.52720 0.21076 0.94176 0.01267 Uiso 1.00 | |
| C9 C 0.94176 0.52720 0.21076 0.01267 Uiso 1.00 | |
| C10 C 0.68356 0.47280 0.41456 0.01267 Uiso 1.00 | |
| C11 C 0.05824 0.26900 0.58544 0.01267 Uiso 1.00 | |
| C12 C 0.31644 0.73100 0.78924 0.01267 Uiso 1.00 | |
| C13 C 0.94176 0.21076 0.52720 0.01267 Uiso 1.00 | |
| C14 C 0.68356 0.41456 0.47280 0.01267 Uiso 1.00 | |
| C15 C 0.05824 0.58544 0.26900 0.01267 Uiso 1.00 | |
| C16 C 0.31644 0.78924 0.73100 0.01267 Uiso 1.00 | |
| C17 C 0.41456 0.47280 0.68356 0.01267 Uiso 1.00 | |
| C18 C 0.21076 0.52720 0.94176 0.01267 Uiso 1.00 | |
| C19 C 0.78924 0.73100 0.31644 0.01267 Uiso 1.00 | |
| C20 C 0.58544 0.26900 0.05824 0.01267 Uiso 1.00 | |
| C21 C 0.73100 0.31644 0.78924 0.01267 Uiso 1.00 | |
| C22 C 0.26900 0.05824 0.58544 0.01267 Uiso 1.00 | |
| C23 C 0.47280 0.68356 0.41456 0.01267 Uiso 1.00 | |
| C24 C 0.52720 0.94176 0.21076 0.01267 Uiso 1.00 | |
| C25 C 0.37300 0.75680 0.37300 0.01267 Uiso 1.00 | |
| C26 C 0.31950 0.80580 0.31950 0.01267 Uiso 1.00 | |
| C27 C 0.38380 1.00000 0.62700 0.01267 Uiso 1.00 | |
| C28 C 0.48630 1.00000 0.68050 0.01267 Uiso 1.00 | |
| C29 C 0.61620 0.24320 0.61620 0.01267 Uiso 1.00 | |
| C30 C 0.51370 0.19420 0.51370 0.01267 Uiso 1.00 | |
| C31 C 0.62700 -0.00000 0.38380 0.01267 Uiso 1.00 | |
| C32 C 0.68050 0.00000 0.48630 0.01267 Uiso 1.00 | |
| C33 C 0.61620 0.61620 0.24320 0.01267 Uiso 1.00 | |
| C34 C 0.51370 0.51370 0.19420 0.01267 Uiso 1.00 | |
| C35 C 0.38380 0.62700 -0.00000 0.01267 Uiso 1.00 | |
| C36 C 0.48630 0.68050 -0.00000 0.01267 Uiso 1.00 | |
| C37 C 0.37300 0.37300 0.75680 0.01267 Uiso 1.00 | |
| C38 C 0.31950 0.31950 0.80580 0.01267 Uiso 1.00 | |
| C39 C 0.62700 0.38380 -0.00000 0.01267 Uiso 1.00 | |
| C40 C 0.68050 0.48630 -0.00000 0.01267 Uiso 1.00 | |
| C41 C 0.00000 0.62700 0.38380 0.01267 Uiso 1.00 | |
| C42 C 0.00000 0.68050 0.48630 0.01267 Uiso 1.00 | |
| C43 C 0.75680 0.37300 0.37300 0.01267 Uiso 1.00 | |
| C44 C 0.80580 0.31950 0.31950 0.01267 Uiso 1.00 | |
| C45 C 0.00000 0.38380 0.62700 0.01267 Uiso 1.00 | |
| C46 C 0.00000 0.48630 0.68050 0.01267 Uiso 1.00 | |
| C47 C 0.24320 0.61620 0.61620 0.01267 Uiso 1.00 | |
| C48 C 0.19420 0.51370 0.51370 0.01267 Uiso 1.00 | |
| N1 N 0.35145 0.72798 0.44533 0.01267 Uiso 1.00 | |
| N2 N 0.28265 0.90612 0.55467 0.01267 Uiso 1.00 | |
| N3 N 0.71735 0.27202 0.62347 0.01267 Uiso 1.00 | |
| N4 N 0.64855 0.09388 0.37653 0.01267 Uiso 1.00 | |
| N5 N 0.62347 0.71735 0.27202 0.01267 Uiso 1.00 | |
| N6 N 0.37653 0.64855 0.09388 0.01267 Uiso 1.00 | |
| N7 N 0.44533 0.35145 0.72798 0.01267 Uiso 1.00 | |
| N8 N 0.55467 0.28265 0.90612 0.01267 Uiso 1.00 | |
| N9 N 0.90612 0.55467 0.28265 0.01267 Uiso 1.00 | |
| N10 N 0.72798 0.44533 0.35145 0.01267 Uiso 1.00 | |
| N11 N 0.09388 0.37653 0.64855 0.01267 Uiso 1.00 | |
| N12 N 0.27202 0.62347 0.71735 0.01267 Uiso 1.00 | |
| N13 N 0.90612 0.28265 0.55467 0.01267 Uiso 1.00 | |
| N14 N 0.72798 0.35145 0.44533 0.01267 Uiso 1.00 | |
| N15 N 0.09388 0.64855 0.37653 0.01267 Uiso 1.00 | |
| N16 N 0.27202 0.71735 0.62347 0.01267 Uiso 1.00 | |
| N17 N 0.35145 0.44533 0.72798 0.01267 Uiso 1.00 | |
| N18 N 0.28265 0.55467 0.90612 0.01267 Uiso 1.00 | |
| N19 N 0.71735 0.62347 0.27202 0.01267 Uiso 1.00 | |
| N20 N 0.64855 0.37653 0.09388 0.01267 Uiso 1.00 | |
| N21 N 0.62347 0.27202 0.71735 0.01267 Uiso 1.00 | |
| N22 N 0.37653 0.09388 0.64855 0.01267 Uiso 1.00 | |
| N23 N 0.44533 0.72798 0.35145 0.01267 Uiso 1.00 | |
| N24 N 0.55467 0.90612 0.28265 0.01267 Uiso 1.00 | |