data_MOR _audit_creation_date 2016-09-29 _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 18.0940 _cell_length_b 20.5160 _cell_length_c 7.5240 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 Si1 Si 0.30070 0.07240 0.04120 0.00000 Uiso 1.00 Si2 Si 0.30370 0.30880 0.04610 0.00000 Uiso 1.00 O3 O 0.12430 0.41700 0.42870 0.00000 Uiso 1.00 O4 O 0.12260 0.19540 0.42540 0.00000 Uiso 1.00 O5 O 0.23620 0.12240 0.98650 0.00000 Uiso 1.00 Si6 Si 0.80070 0.57240 0.04120 0.00000 Uiso 1.00 Si7 Si 0.80370 0.80880 0.04610 0.00000 Uiso 1.00 O8 O 0.62430 0.91700 0.42870 0.00000 Uiso 1.00 O9 O 0.62260 0.69540 0.42540 0.00000 Uiso 1.00 O10 O 0.73620 0.62240 0.98650 0.00000 Uiso 1.00 Si11 Si 0.69930 0.92760 0.54120 0.00000 Uiso 1.00 Si12 Si 0.69630 0.69120 0.54610 0.00000 Uiso 1.00 O13 O 0.87570 0.58300 0.92870 0.00000 Uiso 1.00 O14 O 0.87740 0.80460 0.92540 0.00000 Uiso 1.00 O15 O 0.76380 0.87760 0.48650 0.00000 Uiso 1.00 Si16 Si 0.19930 0.42760 0.54120 0.00000 Uiso 1.00 Si17 Si 0.19630 0.19120 0.54610 0.00000 Uiso 1.00 O18 O 0.37570 0.08300 0.92870 0.00000 Uiso 1.00 O19 O 0.37740 0.30460 0.92540 0.00000 Uiso 1.00 O20 O 0.26380 0.37760 0.48650 0.00000 Uiso 1.00 Si21 Si 0.69930 0.07240 0.45880 0.00000 Uiso 1.00 Si22 Si 0.69630 0.30880 0.45390 0.00000 Uiso 1.00 O23 O 0.87570 0.41700 0.07130 0.00000 Uiso 1.00 O24 O 0.87740 0.19540 0.07460 0.00000 Uiso 1.00 O25 O 0.76380 0.12240 0.51350 0.00000 Uiso 1.00 Si26 Si 0.19930 0.57240 0.45880 0.00000 Uiso 1.00 Si27 Si 0.19630 0.80880 0.45390 0.00000 Uiso 1.00 O28 O 0.37570 0.91700 0.07130 0.00000 Uiso 1.00 O29 O 0.37740 0.69540 0.07460 0.00000 Uiso 1.00 O30 O 0.26380 0.62240 0.51350 0.00000 Uiso 1.00 Si31 Si 0.30070 0.92760 0.95880 0.00000 Uiso 1.00 Si32 Si 0.30370 0.69120 0.95390 0.00000 Uiso 1.00 O33 O 0.12430 0.58300 0.57130 0.00000 Uiso 1.00 O34 O 0.12260 0.80460 0.57460 0.00000 Uiso 1.00 O35 O 0.23620 0.87760 0.01350 0.00000 Uiso 1.00 Si36 Si 0.80070 0.42760 0.95880 0.00000 Uiso 1.00 Si37 Si 0.80370 0.19120 0.95390 0.00000 Uiso 1.00 O38 O 0.62430 0.08300 0.57130 0.00000 Uiso 1.00 O39 O 0.62260 0.30460 0.57460 0.00000 Uiso 1.00 O40 O 0.73620 0.37760 0.01350 0.00000 Uiso 1.00 Si41 Si 0.69930 0.92760 0.95880 0.00000 Uiso 1.00 Si42 Si 0.69630 0.69120 0.95390 0.00000 Uiso 1.00 O43 O 0.87570 0.58300 0.57130 0.00000 Uiso 1.00 O44 O 0.87740 0.80460 0.57460 0.00000 Uiso 1.00 O45 O 0.76380 0.87760 0.01350 0.00000 Uiso 1.00 Si46 Si 0.19930 0.42760 0.95880 0.00000 Uiso 1.00 Si47 Si 0.19630 0.19120 0.95390 0.00000 Uiso 1.00 O48 O 0.37570 0.08300 0.57130 0.00000 Uiso 1.00 O49 O 0.37740 0.30460 0.57460 0.00000 Uiso 1.00 O50 O 0.26380 0.37760 0.01350 0.00000 Uiso 1.00 Si51 Si 0.30070 0.07240 0.45880 0.00000 Uiso 1.00 Si52 Si 0.30370 0.30880 0.45390 0.00000 Uiso 1.00 O53 O 0.12430 0.41700 0.07130 0.00000 Uiso 1.00 O54 O 0.12260 0.19540 0.07460 0.00000 Uiso 1.00 O55 O 0.23620 0.12240 0.51350 0.00000 Uiso 1.00 Si56 Si 0.80070 0.57240 0.45880 0.00000 Uiso 1.00 Si57 Si 0.80370 0.80880 0.45390 0.00000 Uiso 1.00 O58 O 0.62430 0.91700 0.07130 0.00000 Uiso 1.00 O59 O 0.62260 0.69540 0.07460 0.00000 Uiso 1.00 O60 O 0.73620 0.62240 0.51350 0.00000 Uiso 1.00 Si61 Si 0.30070 0.92760 0.54120 0.00000 Uiso 1.00 Si62 Si 0.30370 0.69120 0.54610 0.00000 Uiso 1.00 O63 O 0.12430 0.58300 0.92870 0.00000 Uiso 1.00 O64 O 0.12260 0.80460 0.92540 0.00000 Uiso 1.00 O65 O 0.23620 0.87760 0.48650 0.00000 Uiso 1.00 Si66 Si 0.80070 0.42760 0.54120 0.00000 Uiso 1.00 Si67 Si 0.80370 0.19120 0.54610 0.00000 Uiso 1.00 O68 O 0.62430 0.08300 0.92870 0.00000 Uiso 1.00 O69 O 0.62260 0.30460 0.92540 0.00000 Uiso 1.00 O70 O 0.73620 0.37760 0.48650 0.00000 Uiso 1.00 Si71 Si 0.69930 0.07240 0.04120 0.00000 Uiso 1.00 Si72 Si 0.69630 0.30880 0.04610 0.00000 Uiso 1.00 O73 O 0.87570 0.41700 0.42870 0.00000 Uiso 1.00 O74 O 0.87740 0.19540 0.42540 0.00000 Uiso 1.00 O75 O 0.76380 0.12240 0.98650 0.00000 Uiso 1.00 Si76 Si 0.19930 0.57240 0.04120 0.00000 Uiso 1.00 Si77 Si 0.19630 0.80880 0.04610 0.00000 Uiso 1.00 O78 O 0.37570 0.91700 0.42870 0.00000 Uiso 1.00 O79 O 0.37740 0.69540 0.42540 0.00000 Uiso 1.00 O80 O 0.26380 0.62240 0.98650 0.00000 Uiso 1.00 O81 O 0.25000 0.25000 0.50000 0.00000 Uiso 1.00 O82 O 0.75000 0.75000 0.00000 0.00000 Uiso 1.00 O83 O 0.75000 0.25000 0.00000 0.00000 Uiso 1.00 O84 O 0.25000 0.75000 0.50000 0.00000 Uiso 1.00 O85 O 0.75000 0.75000 0.50000 0.00000 Uiso 1.00 O86 O 0.25000 0.25000 0.00000 0.00000 Uiso 1.00 O87 O 0.25000 0.75000 0.00000 0.00000 Uiso 1.00 O88 O 0.75000 0.25000 0.50000 0.00000 Uiso 1.00 O89 O 0.00000 0.40670 0.25000 0.00000 Uiso 1.00 O90 O 0.00000 0.20500 0.25000 0.00000 Uiso 1.00 O91 O 0.50000 0.90670 0.25000 0.00000 Uiso 1.00 O92 O 0.50000 0.70500 0.25000 0.00000 Uiso 1.00 O93 O 0.00000 0.59330 0.75000 0.00000 Uiso 1.00 O94 O 0.00000 0.79500 0.75000 0.00000 Uiso 1.00 O95 O 0.50000 0.09330 0.75000 0.00000 Uiso 1.00 O96 O 0.50000 0.29500 0.75000 0.00000 Uiso 1.00 Si97 Si 0.08700 0.38410 0.25000 0.00000 Uiso 1.00 Si98 Si 0.08670 0.22780 0.25000 0.00000 Uiso 1.00 O99 O 0.09580 0.30640 0.25000 0.00000 Uiso 1.00 Si100 Si 0.58700 0.88410 0.25000 0.00000 Uiso 1.00 Si101 Si 0.58670 0.72780 0.25000 0.00000 Uiso 1.00 O102 O 0.59580 0.80640 0.25000 0.00000 Uiso 1.00 Si103 Si 0.91300 0.61590 0.75000 0.00000 Uiso 1.00 Si104 Si 0.91330 0.77220 0.75000 0.00000 Uiso 1.00 O105 O 0.90420 0.69360 0.75000 0.00000 Uiso 1.00 Si106 Si 0.41300 0.11590 0.75000 0.00000 Uiso 1.00 Si107 Si 0.41330 0.27220 0.75000 0.00000 Uiso 1.00 O108 O 0.40420 0.19360 0.75000 0.00000 Uiso 1.00 Si109 Si 0.91300 0.38410 0.25000 0.00000 Uiso 1.00 Si110 Si 0.91330 0.22780 0.25000 0.00000 Uiso 1.00 O111 O 0.90420 0.30640 0.25000 0.00000 Uiso 1.00 Si112 Si 0.41300 0.88410 0.25000 0.00000 Uiso 1.00 Si113 Si 0.41330 0.72780 0.25000 0.00000 Uiso 1.00 O114 O 0.40420 0.80640 0.25000 0.00000 Uiso 1.00 Si115 Si 0.08700 0.61590 0.75000 0.00000 Uiso 1.00 Si116 Si 0.08670 0.77220 0.75000 0.00000 Uiso 1.00 O117 O 0.09580 0.69360 0.75000 0.00000 Uiso 1.00 Si118 Si 0.58700 0.11590 0.75000 0.00000 Uiso 1.00 Si119 Si 0.58670 0.27220 0.75000 0.00000 Uiso 1.00 O120 O 0.59580 0.19360 0.75000 0.00000 Uiso 1.00 O121 O 0.16960 0.19600 0.75000 0.00000 Uiso 1.00 O122 O 0.17780 0.42080 0.75000 0.00000 Uiso 1.00 O123 O 0.66960 0.69600 0.75000 0.00000 Uiso 1.00 O124 O 0.67780 0.92080 0.75000 0.00000 Uiso 1.00 O125 O 0.83040 0.80400 0.25000 0.00000 Uiso 1.00 O126 O 0.82220 0.57920 0.25000 0.00000 Uiso 1.00 O127 O 0.33040 0.30400 0.25000 0.00000 Uiso 1.00 O128 O 0.32220 0.07920 0.25000 0.00000 Uiso 1.00 O129 O 0.83040 0.19600 0.75000 0.00000 Uiso 1.00 O130 O 0.82220 0.42080 0.75000 0.00000 Uiso 1.00 O131 O 0.33040 0.69600 0.75000 0.00000 Uiso 1.00 O132 O 0.32220 0.92080 0.75000 0.00000 Uiso 1.00 O133 O 0.16960 0.80400 0.25000 0.00000 Uiso 1.00 O134 O 0.17780 0.57920 0.25000 0.00000 Uiso 1.00 O135 O 0.66960 0.30400 0.25000 0.00000 Uiso 1.00 O136 O 0.67780 0.07920 0.25000 0.00000 Uiso 1.00 O137 O 0.23210 0.50000 0.50000 0.00000 Uiso 1.00 O138 O 0.73210 0.00000 0.50000 0.00000 Uiso 1.00 O139 O 0.76790 0.50000 0.00000 0.00000 Uiso 1.00 O140 O 0.26790 0.00000 0.00000 0.00000 Uiso 1.00 O141 O 0.76790 0.50000 0.50000 0.00000 Uiso 1.00 O142 O 0.26790 0.00000 0.50000 0.00000 Uiso 1.00 O143 O 0.23210 0.50000 0.00000 0.00000 Uiso 1.00 O144 O 0.73210 0.00000 0.00000 0.00000 Uiso 1.00 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 Si1 O140 1.629 . S Si1 O128 1.624 . S Si1 O5 1.607 1_554 S Si1 O18 1.614 1_554 S Si2 O86 1.587 . S Si2 O50 1.604 . S Si2 O127 1.611 . S Si2 O19 1.616 1_554 S O3 Si97 1.649 . S O3 Si16 1.614 . S O4 Si98 1.614 . S O4 Si17 1.616 . S O5 Si1 1.607 1_556 S O5 Si47 1.604 . S Si6 O139 1.629 . S Si6 O126 1.624 . S Si6 O10 1.607 1_554 S Si6 O13 1.614 1_554 S Si7 O82 1.587 . S Si7 O45 1.604 . S Si7 O125 1.611 . S Si7 O14 1.616 1_554 S O8 Si100 1.649 . S O8 Si11 1.614 . S O9 Si101 1.614 . S O9 Si12 1.616 . S O10 Si6 1.607 1_556 S O10 Si42 1.604 . S Si11 O138 1.629 1_565 S Si11 O124 1.624 . S Si11 O15 1.607 . S Si12 O85 1.587 . S Si12 O60 1.604 . S Si12 O123 1.611 . S O13 Si103 1.649 . S O13 Si6 1.614 1_556 S O14 Si104 1.614 . S O14 Si7 1.616 1_556 S O15 Si57 1.604 . S Si16 O137 1.629 . S Si16 O122 1.624 . S Si16 O20 1.607 . S Si17 O81 1.587 . S Si17 O55 1.604 . S Si17 O121 1.611 . S O18 Si106 1.649 . S O18 Si1 1.614 1_556 S O19 Si107 1.614 . S O19 Si2 1.616 1_556 S O20 Si52 1.604 . S Si21 O138 1.629 . S Si21 O136 1.624 . S Si21 O25 1.607 . S Si21 O38 1.614 . S Si22 O88 1.587 . S Si22 O70 1.604 . S Si22 O135 1.611 . S Si22 O39 1.616 . S O23 Si109 1.649 . S O23 Si36 1.614 1_554 S O24 Si110 1.614 . S O24 Si37 1.616 1_554 S O25 Si67 1.604 . S Si26 O137 1.629 . S Si26 O134 1.624 . S Si26 O30 1.607 . S Si26 O33 1.614 . S Si27 O84 1.587 . S Si27 O65 1.604 . S Si27 O133 1.611 . S Si27 O34 1.616 . S O28 Si112 1.649 . S O28 Si31 1.614 1_554 S O29 Si113 1.614 . S O29 Si32 1.616 1_554 S O30 Si62 1.604 . S Si31 O140 1.629 1_566 S Si31 O132 1.624 . S Si31 O35 1.607 1_556 S Si31 O28 1.614 1_556 S Si32 O87 1.587 1_556 S Si32 O80 1.604 . S Si32 O131 1.611 . S Si32 O29 1.616 1_556 S O33 Si115 1.649 . S O34 Si116 1.614 . S O35 Si31 1.607 1_554 S O35 Si77 1.604 . S Si36 O139 1.629 1_556 S Si36 O130 1.624 . S Si36 O40 1.607 1_556 S Si36 O23 1.614 1_556 S Si37 O83 1.587 1_556 S Si37 O75 1.604 . S Si37 O129 1.611 . S Si37 O24 1.616 1_556 S O38 Si118 1.649 . S O39 Si119 1.614 . S O40 Si36 1.607 1_554 S O40 Si72 1.604 . S Si41 O144 1.629 1_566 S Si41 O124 1.624 . S Si41 O45 1.607 1_556 S Si41 O58 1.614 1_556 S Si42 O82 1.587 1_556 S Si42 O123 1.611 . S Si42 O59 1.616 1_556 S O43 Si103 1.649 . S O43 Si56 1.614 . S O44 Si104 1.614 . S O44 Si57 1.616 . S O45 Si41 1.607 1_554 S Si46 O143 1.629 1_556 S Si46 O122 1.624 . S Si46 O50 1.607 1_556 S Si46 O53 1.614 1_556 S Si47 O86 1.587 1_556 S Si47 O121 1.611 . S Si47 O54 1.616 1_556 S O48 Si106 1.649 . S O48 Si51 1.614 . S O49 Si107 1.614 . S O49 Si52 1.616 . S O50 Si46 1.607 1_554 S Si51 O142 1.629 . S Si51 O128 1.624 . S Si51 O55 1.607 . S Si52 O81 1.587 . S Si52 O127 1.611 . S O53 Si97 1.649 . S O53 Si46 1.614 1_554 S O54 Si98 1.614 . S O54 Si47 1.616 1_554 S Si56 O141 1.629 . S Si56 O126 1.624 . S Si56 O60 1.607 . S Si57 O85 1.587 . S Si57 O125 1.611 . S O58 Si100 1.649 . S O58 Si41 1.614 1_554 S O59 Si101 1.614 . S O59 Si42 1.616 1_554 S Si61 O142 1.629 1_565 S Si61 O132 1.624 . S Si61 O65 1.607 . S Si61 O78 1.614 . S Si62 O84 1.587 . S Si62 O131 1.611 . S Si62 O79 1.616 . S O63 Si115 1.649 . S O63 Si76 1.614 1_556 S O64 Si116 1.614 . S O64 Si77 1.616 1_556 S Si66 O141 1.629 . S Si66 O130 1.624 . S Si66 O70 1.607 . S Si66 O73 1.614 . S Si67 O88 1.587 . S Si67 O129 1.611 . S Si67 O74 1.616 . S O68 Si118 1.649 . S O68 Si71 1.614 1_556 S O69 Si119 1.614 . S O69 Si72 1.616 1_556 S Si71 O144 1.629 . S Si71 O136 1.624 . S Si71 O75 1.607 1_554 S Si71 O68 1.614 1_554 S Si72 O83 1.587 . S Si72 O135 1.611 . S Si72 O69 1.616 1_554 S O73 Si109 1.649 . S O74 Si110 1.614 . S O75 Si71 1.607 1_556 S Si76 O143 1.629 . S Si76 O134 1.624 . S Si76 O80 1.607 1_554 S Si76 O63 1.614 1_554 S Si77 O87 1.587 . S Si77 O133 1.611 . S Si77 O64 1.616 1_554 S O78 Si112 1.649 . S O79 Si113 1.614 . S O80 Si76 1.607 1_556 S O82 Si42 1.587 1_554 S O83 Si37 1.587 1_554 S O86 Si47 1.587 1_554 S O87 Si32 1.587 1_554 S O89 Si97 1.641 . S O89 Si109 1.641 1_455 S O90 Si98 1.637 . S O90 Si110 1.637 1_455 S O91 Si100 1.641 . S O91 Si112 1.641 . S O92 Si101 1.637 . S O92 Si113 1.637 . S O93 Si103 1.641 1_455 S O93 Si115 1.641 . S O94 Si104 1.637 1_455 S O94 Si116 1.637 . S O95 Si106 1.641 . S O95 Si118 1.641 . S O96 Si107 1.637 . S O96 Si119 1.637 . S Si97 O99 1.602 . S Si98 O99 1.621 . S Si100 O102 1.602 . S Si101 O102 1.621 . S Si103 O93 1.641 1_655 S Si103 O105 1.602 . S Si104 O94 1.637 1_655 S Si104 O105 1.621 . S Si106 O108 1.602 . S Si107 O108 1.621 . S Si109 O89 1.641 1_655 S Si109 O111 1.602 . S Si110 O90 1.637 1_655 S Si110 O111 1.621 . S Si112 O114 1.602 . S Si113 O114 1.621 . S Si115 O117 1.602 . S Si116 O117 1.621 . S Si118 O120 1.602 . S Si119 O120 1.621 . S O138 Si11 1.629 1_545 S O139 Si36 1.629 1_554 S O140 Si31 1.629 1_544 S O142 Si61 1.629 1_545 S O143 Si46 1.629 1_554 S O144 Si41 1.629 1_544 S