data_ABEMIF_cation_relaxed _audit_creation_date 2017-08-02 _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 15.6947 _cell_length_b 15.6679 _cell_length_c 15.6865 _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 Cu1 Cu 0.66918 0.48724 -0.00674 0.00000 Uiso 1.00 Cu2 Cu 0.32327 0.49098 -0.00132 0.00000 Uiso 1.00 Cu3 Cu -0.01066 0.66034 0.48144 0.00000 Uiso 1.00 Cu4 Cu -0.01300 0.31298 0.48564 0.00000 Uiso 1.00 Cu5 Cu 0.49172 -0.00486 0.65704 0.00000 Uiso 1.00 Cu6 Cu 0.48988 -0.00934 0.30896 0.00000 Uiso 1.00 Cu7 Cu 0.48985 0.66165 -0.00155 0.00000 Uiso 1.00 Cu8 Cu 0.49302 0.31255 -0.00749 0.00000 Uiso 1.00 Cu9 Cu 0.66682 -0.00476 0.48574 0.00000 Uiso 1.00 Cu10 Cu 0.32008 -0.00935 0.48370 0.00000 Uiso 1.00 Cu11 Cu -0.00899 0.49084 0.30753 0.00000 Uiso 1.00 Cu12 Cu -0.01605 0.48803 0.65663 0.00000 Uiso 1.00 H13 H 0.58481 0.78111 0.20055 0.00000 Uiso 1.00 H14 H 0.39690 0.19912 0.19936 0.00000 Uiso 1.00 H15 H 0.39557 0.78466 0.78190 0.00000 Uiso 1.00 H16 H 0.58550 0.20070 0.78071 0.00000 Uiso 1.00 H17 H 0.19666 0.58638 0.78394 0.00000 Uiso 1.00 H18 H 0.20051 0.39619 0.20034 0.00000 Uiso 1.00 H19 H 0.78050 0.39585 0.78052 0.00000 Uiso 1.00 H20 H 0.78134 0.58410 0.19948 0.00000 Uiso 1.00 H21 H 0.77912 0.20163 0.58420 0.00000 Uiso 1.00 H22 H 0.19915 0.19928 0.39468 0.00000 Uiso 1.00 H23 H 0.78136 0.78219 0.39490 0.00000 Uiso 1.00 H24 H 0.20084 0.78335 0.58326 0.00000 Uiso 1.00 H25 H 0.77994 0.58409 0.77961 0.00000 Uiso 1.00 H26 H 0.19817 0.39674 0.78259 0.00000 Uiso 1.00 H27 H 0.78018 0.39679 0.20004 0.00000 Uiso 1.00 H28 H 0.20097 0.58539 0.20130 0.00000 Uiso 1.00 H29 H 0.58371 0.19971 0.19889 0.00000 Uiso 1.00 H30 H 0.39697 0.20118 0.77964 0.00000 Uiso 1.00 H31 H 0.39609 0.78093 0.20141 0.00000 Uiso 1.00 H32 H 0.58473 0.78309 0.78245 0.00000 Uiso 1.00 H33 H 0.19956 0.78209 0.39509 0.00000 Uiso 1.00 H34 H 0.20098 0.20199 0.58290 0.00000 Uiso 1.00 H35 H 0.77923 0.78048 0.58272 0.00000 Uiso 1.00 H36 H 0.78033 0.20077 0.39552 0.00000 Uiso 1.00 C37 C 0.64043 0.64047 0.11470 0.00000 Uiso 1.00 C38 C 0.68014 0.67745 0.19219 0.00000 Uiso 1.00 C39 C 0.34083 0.34040 0.11475 0.00000 Uiso 1.00 C40 C 0.30385 0.30054 0.19216 0.00000 Uiso 1.00 C41 C 0.34272 0.64063 0.86882 0.00000 Uiso 1.00 C42 C 0.30379 0.67994 0.79005 0.00000 Uiso 1.00 C43 C 0.63943 0.34167 0.86565 0.00000 Uiso 1.00 C44 C 0.67847 0.30277 0.78830 0.00000 Uiso 1.00 C45 C 0.11111 0.64117 0.63850 0.00000 Uiso 1.00 C46 C 0.19111 0.67963 0.67667 0.00000 Uiso 1.00 C47 C 0.11359 0.34237 0.34245 0.00000 Uiso 1.00 C48 C 0.19154 0.30345 0.30335 0.00000 Uiso 1.00 C49 C 0.86504 0.34065 0.64066 0.00000 Uiso 1.00 C50 C 0.78724 0.30235 0.67890 0.00000 Uiso 1.00 C51 C 0.86530 0.64036 0.34064 0.00000 Uiso 1.00 C52 C 0.78825 0.67760 0.30060 0.00000 Uiso 1.00 C53 C 0.63994 0.11564 0.64061 0.00000 Uiso 1.00 C54 C 0.67843 0.19354 0.67890 0.00000 Uiso 1.00 C55 C 0.34106 0.11514 0.34089 0.00000 Uiso 1.00 C56 C 0.30371 0.19225 0.30067 0.00000 Uiso 1.00 C57 C 0.63865 0.86809 0.34246 0.00000 Uiso 1.00 C58 C 0.67749 0.79001 0.30343 0.00000 Uiso 1.00 C59 C 0.33999 0.86929 0.64120 0.00000 Uiso 1.00 C60 C 0.30224 0.78918 0.67903 0.00000 Uiso 1.00 C61 C 0.64034 0.64130 0.86906 0.00000 Uiso 1.00 C62 C 0.67760 0.68090 0.78856 0.00000 Uiso 1.00 C63 C 0.33992 0.34085 0.86874 0.00000 Uiso 1.00 C64 C 0.30014 0.30350 0.78847 0.00000 Uiso 1.00 C65 C 0.63947 0.34084 0.11487 0.00000 Uiso 1.00 C66 C 0.67666 0.30125 0.19204 0.00000 Uiso 1.00 C67 C 0.33965 0.64178 0.11606 0.00000 Uiso 1.00 C68 C 0.30166 0.67999 0.19370 0.00000 Uiso 1.00 C69 C 0.63922 0.11552 0.34020 0.00000 Uiso 1.00 C70 C 0.67667 0.19274 0.30029 0.00000 Uiso 1.00 C71 C 0.34081 0.11389 0.63929 0.00000 Uiso 1.00 C72 C 0.30228 0.19339 0.67796 0.00000 Uiso 1.00 C73 C 0.34023 0.86649 0.34094 0.00000 Uiso 1.00 C74 C 0.30165 0.78900 0.30233 0.00000 Uiso 1.00 C75 C 0.64048 0.86957 0.64078 0.00000 Uiso 1.00 C76 C 0.67754 0.78900 0.68016 0.00000 Uiso 1.00 C77 C 0.11528 0.64103 0.34094 0.00000 Uiso 1.00 C78 C 0.19270 0.67972 0.30243 0.00000 Uiso 1.00 C79 C 0.11146 0.34063 0.64079 0.00000 Uiso 1.00 C80 C 0.19208 0.30388 0.68023 0.00000 Uiso 1.00 C81 C 0.86702 0.64050 0.63924 0.00000 Uiso 1.00 C82 C 0.78759 0.67901 0.67781 0.00000 Uiso 1.00 C83 C 0.86673 0.34239 0.34141 0.00000 Uiso 1.00 C84 C 0.78864 0.30387 0.30287 0.00000 Uiso 1.00 C85 C 0.64111 0.75442 0.23102 0.00000 Uiso 1.00 C86 C 0.33963 0.22796 0.22804 0.00000 Uiso 1.00 C87 C 0.33886 0.75383 0.75251 0.00000 Uiso 1.00 C88 C 0.64230 0.22984 0.75185 0.00000 Uiso 1.00 C89 C 0.22675 0.64108 0.75398 0.00000 Uiso 1.00 C90 C 0.22706 0.33978 0.23092 0.00000 Uiso 1.00 C91 C 0.75126 0.33891 0.75183 0.00000 Uiso 1.00 C92 C 0.75254 0.64152 0.22807 0.00000 Uiso 1.00 C93 C 0.75080 0.22993 0.64194 0.00000 Uiso 1.00 C94 C 0.22657 0.23059 0.33932 0.00000 Uiso 1.00 C95 C 0.75016 0.75487 0.33941 0.00000 Uiso 1.00 C96 C 0.22925 0.75296 0.64086 0.00000 Uiso 1.00 C97 C 0.75207 0.64219 0.75019 0.00000 Uiso 1.00 C98 C 0.22756 0.33970 0.75289 0.00000 Uiso 1.00 C99 C 0.75345 0.34046 0.23044 0.00000 Uiso 1.00 C100 C 0.22917 0.64304 0.22993 0.00000 Uiso 1.00 C101 C 0.64090 0.22856 0.22770 0.00000 Uiso 1.00 C102 C 0.33892 0.22893 0.75017 0.00000 Uiso 1.00 C103 C 0.33850 0.75262 0.22989 0.00000 Uiso 1.00 C104 C 0.64161 0.75339 0.75298 0.00000 Uiso 1.00 C105 C 0.22873 0.75284 0.33850 0.00000 Uiso 1.00 C106 C 0.23028 0.22942 0.64121 0.00000 Uiso 1.00 C107 C 0.75186 0.75095 0.64100 0.00000 Uiso 1.00 C108 C 0.75349 0.23132 0.33930 0.00000 Uiso 1.00 Cl109 Cl 0.48055 0.49763 -0.01017 0.00000 Uiso 1.00 Cl110 Cl -0.00954 0.49868 0.50322 0.00000 Uiso 1.00 Cl111 Cl 0.48400 -0.00922 0.50262 0.00000 Uiso 1.00 O112 O 0.67452 0.57652 0.08163 0.00000 Uiso 1.00 O113 O 0.30487 0.40535 0.08556 0.00000 Uiso 1.00 O114 O 0.30650 0.57663 0.89722 0.00000 Uiso 1.00 O115 O 0.67349 0.40702 0.89649 0.00000 Uiso 1.00 O116 O 0.08043 0.68190 0.57824 0.00000 Uiso 1.00 O117 O 0.08437 0.30919 0.40895 0.00000 Uiso 1.00 O118 O 0.89842 0.30547 0.57782 0.00000 Uiso 1.00 O119 O 0.89348 0.67551 0.40669 0.00000 Uiso 1.00 O120 O 0.57462 0.08565 0.67550 0.00000 Uiso 1.00 O121 O 0.40450 0.08250 0.30581 0.00000 Uiso 1.00 O122 O 0.57551 0.89996 0.30634 0.00000 Uiso 1.00 O123 O 0.40615 0.89583 0.67563 0.00000 Uiso 1.00 O124 O 0.57425 0.67463 0.89592 0.00000 Uiso 1.00 O125 O 0.40060 0.29958 0.89796 0.00000 Uiso 1.00 O126 O 0.57519 0.30609 0.08305 0.00000 Uiso 1.00 O127 O 0.40350 0.67736 0.08410 0.00000 Uiso 1.00 O128 O 0.67526 0.08653 0.40523 0.00000 Uiso 1.00 O129 O 0.30445 0.08440 0.57592 0.00000 Uiso 1.00 O130 O 0.30652 0.89541 0.40752 0.00000 Uiso 1.00 O131 O 0.68146 0.89995 0.58080 0.00000 Uiso 1.00 O132 O 0.08247 0.57813 0.30511 0.00000 Uiso 1.00 O133 O 0.08494 0.40716 0.67407 0.00000 Uiso 1.00 O134 O 0.89558 0.57733 0.67787 0.00000 Uiso 1.00 O135 O 0.89845 0.40651 0.30701 0.00000 Uiso 1.00 O136 O 0.30703 0.40717 0.89572 0.00000 Uiso 1.00 O137 O 0.68140 0.58062 0.89851 0.00000 Uiso 1.00 O138 O 0.67508 0.40542 0.08469 0.00000 Uiso 1.00 O139 O 0.30449 0.57741 0.08482 0.00000 Uiso 1.00 O140 O 0.89693 0.30643 0.40603 0.00000 Uiso 1.00 O141 O 0.89699 0.67686 0.57615 0.00000 Uiso 1.00 O142 O 0.08618 0.67461 0.40755 0.00000 Uiso 1.00 O143 O 0.08114 0.29896 0.58114 0.00000 Uiso 1.00 O144 O 0.40320 0.89914 0.30526 0.00000 Uiso 1.00 O145 O 0.57430 0.89571 0.67483 0.00000 Uiso 1.00 O146 O 0.40388 0.08508 0.67766 0.00000 Uiso 1.00 O147 O 0.57503 0.08347 0.30617 0.00000 Uiso 1.00 O148 O 0.40443 0.30597 0.08145 0.00000 Uiso 1.00 O149 O 0.57595 0.67684 0.08507 0.00000 Uiso 1.00 O150 O 0.40650 0.67829 0.89686 0.00000 Uiso 1.00 O151 O 0.57407 0.30744 0.89593 0.00000 Uiso 1.00 O152 O 0.29990 0.90166 0.58133 0.00000 Uiso 1.00 O153 O 0.67170 0.89757 0.40894 0.00000 Uiso 1.00 O154 O 0.67531 0.08281 0.57743 0.00000 Uiso 1.00 O155 O 0.30638 0.08657 0.40685 0.00000 Uiso 1.00 O156 O 0.89452 0.40630 0.67586 0.00000 Uiso 1.00 O157 O 0.89866 0.57719 0.30582 0.00000 Uiso 1.00 O158 O 0.08176 0.40567 0.30644 0.00000 Uiso 1.00 O159 O 0.08453 0.57562 0.67337 0.00000 Uiso 1.00 Li160 Li 0.98811 0.70142 0.68500 0.00000 Uiso 1.00 Li161 Li 0.27773 0.67913 0.98973 0.00000 Uiso 1.00 Li162 Li 0.30182 0.99242 0.27901 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 Cu1 O112 1.971 . S Cu1 O115 1.972 1_554 S Cu1 O137 2.094 1_554 S Cu1 O138 1.926 . S Cu2 Cl109 2.475 . S Cu2 O113 1.934 . S Cu2 O114 2.098 1_554 S Cu2 O136 2.097 1_554 S Cu2 O139 1.936 . S Cu3 O116 2.113 . S Cu3 O119 1.922 1_455 S Cu3 O141 2.092 1_455 S Cu3 O142 1.924 . S Cu4 O117 1.946 . S Cu4 O118 2.009 1_455 S Cu4 O140 1.889 1_455 S Cu4 O143 2.115 . S Cu5 Cl111 2.426 . S Cu5 O120 1.946 . S Cu5 O123 2.076 1_545 S Cu5 O145 2.046 1_545 S Cu5 O146 1.998 . S Cu6 O121 1.967 . S Cu6 O122 1.956 1_545 S Cu6 O144 1.977 1_545 S Cu6 O147 1.975 . S Cu7 O124 2.093 1_554 S Cu7 O127 1.924 . S Cu7 O149 1.931 . S Cu7 O150 2.078 1_554 S Cu8 O125 2.084 1_554 S Cu8 O126 1.921 . S Cu8 O148 1.972 . S Cu8 O151 1.980 1_554 S Cu9 O128 1.913 . S Cu9 O131 2.123 1_545 S Cu9 O153 1.949 1_545 S Cu9 O154 1.992 . S Cu10 O129 2.076 . S Cu10 O130 1.924 1_545 S Cu10 O152 2.095 1_545 S Cu10 O155 1.939 . S Cu11 O132 1.983 . S Cu11 O135 1.964 1_455 S Cu11 O157 1.983 1_455 S Cu11 O158 1.952 . S Cu12 Cl110 2.414 . S Cu12 O133 2.048 . S Cu12 O134 1.998 1_455 S Cu12 O156 1.924 1_455 S Cu12 O159 2.108 . S H13 C85 1.088 . S H14 C86 1.102 . S H15 C87 1.113 . S H16 C88 1.099 . S H17 C89 1.086 . S H18 C90 1.088 . S H19 C91 1.100 . S H20 C92 1.102 . S H21 C93 1.102 . S H22 C94 1.086 . S H23 C95 1.087 . S H24 C96 1.115 . S H25 C97 1.110 . S H26 C98 1.108 . S H27 C99 1.087 . S H28 C100 1.102 . S H29 C101 1.102 . S H30 C102 1.110 . S H31 C103 1.102 . S H32 C104 1.108 . S H33 C105 1.099 . S H34 C106 1.110 . S H35 C107 1.111 . S H36 C108 1.088 . S C37 C38 1.484 . S C37 O112 1.249 . D C37 O149 1.251 . S C38 C85 1.483 . D C38 C92 1.388 . S C39 C40 1.484 . S C39 O113 1.251 . D C39 O148 1.249 . S C40 C86 1.388 . S C40 C90 1.483 . D C41 C42 1.510 . S C41 O114 1.236 . D C41 O150 1.242 . S C42 C87 1.411 . S C42 C89 1.467 . D C43 C44 1.490 . S C43 O115 1.252 . D C43 O151 1.251 . S C44 C88 1.398 . S C44 C91 1.398 . D C45 C46 1.516 . S C45 O116 1.238 . S C45 O159 1.236 . D C46 C89 1.466 . S C46 C96 1.412 . D C47 C48 1.498 . S C47 O117 1.253 . S C47 O158 1.246 . D C48 C90 1.388 . S C48 C94 1.387 . D C49 C50 1.487 . S C49 O118 1.245 . S C49 O156 1.256 . D C50 C91 1.398 . S C50 C93 1.397 . D C51 C52 1.482 . S C51 O119 1.254 . S C51 O157 1.246 . D C52 C92 1.389 . D C52 C95 1.481 . S C53 C54 1.489 . S C53 O120 1.254 . D C53 O154 1.247 . S C54 C88 1.398 . D C54 C93 1.397 . S C55 C56 1.484 . S C55 O121 1.247 . D C55 O155 1.252 . S C56 C86 1.389 . D C56 C94 1.481 . S C57 C58 1.498 . S C57 O122 1.246 . D C57 O153 1.253 . S C58 C85 1.388 . S C58 C95 1.387 . D C59 C60 1.510 . S C59 O123 1.242 . D C59 O152 1.239 . S C60 C87 1.402 . D C60 C96 1.412 . S C61 C62 1.524 . S C61 O124 1.235 . D C61 O137 1.238 . S C62 C97 1.448 . S C62 C104 1.386 . D C63 C64 1.522 . S C63 O125 1.239 . D C63 O136 1.235 . S C64 C98 1.389 . S C64 C102 1.448 . D C65 C66 1.480 . S C65 O126 1.250 . D C65 O138 1.249 . S C66 C99 1.481 . D C66 C101 1.387 . S C67 C68 1.482 . S C67 O127 1.252 . D C67 O139 1.250 . S C68 C100 1.397 . S C68 C103 1.397 . D C69 C70 1.484 . S C69 O128 1.252 . S C69 O147 1.246 . D C70 C101 1.388 . D C70 C108 1.481 . S C71 C72 1.512 . S C71 O129 1.236 . S C71 O146 1.243 . D C72 C102 1.387 . S C72 C106 1.389 . D C73 C74 1.486 . S C73 O130 1.255 . S C73 O144 1.246 . D C74 C103 1.397 . S C74 C105 1.397 . D C75 C76 1.521 . S C75 O131 1.235 . S C75 O145 1.238 . D C76 C104 1.391 . S C76 C107 1.447 . D C77 C78 1.486 . S C77 O132 1.246 . D C77 O142 1.256 . S C78 C100 1.397 . D C78 C105 1.397 . S C79 C80 1.522 . S C79 O133 1.238 . D C79 O143 1.236 . S C80 C98 1.387 . D C80 C106 1.447 . S C81 C82 1.511 . S C81 O134 1.244 . D C81 O141 1.235 . S C82 C97 1.390 . D C82 C107 1.385 . S C83 C84 1.494 . S C83 O135 1.244 . D C83 O140 1.253 . S C84 C99 1.387 . S C84 C108 1.387 . D O114 Cu2 2.098 1_556 S O115 Cu1 1.972 1_556 S O118 Cu4 2.009 1_655 S O119 Cu3 1.922 1_655 S O122 Cu6 1.956 1_565 S O123 Cu5 2.076 1_565 S O124 Cu7 2.093 1_556 S O125 Cu8 2.084 1_556 S O130 Cu10 1.924 1_565 S O131 Cu9 2.123 1_565 S O134 Cu12 1.998 1_655 S O135 Cu11 1.964 1_655 S O136 Cu2 2.097 1_556 S O137 Cu1 2.094 1_556 S O140 Cu4 1.889 1_655 S O141 Cu3 2.092 1_655 S O144 Cu6 1.977 1_565 S O145 Cu5 2.046 1_565 S O150 Cu7 2.078 1_556 S O151 Cu8 1.980 1_556 S O152 Cu10 2.095 1_565 S O153 Cu9 1.949 1_565 S O156 Cu12 1.924 1_655 S O157 Cu11 1.983 1_655 S