data_shelx _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cl4 Cu7 O14 Se4, 2(Na)' _chemical_formula_sum 'Cl4 Cu7 Na2 O14 Se4' _chemical_formula_weight 1172.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4362(6) _cell_length_b 8.3361(7) _cell_length_c 9.1343(11) _cell_angle_alpha 110.277(6) _cell_angle_beta 106.212(6) _cell_angle_gamma 105.158(4) _cell_volume 467.94(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1833 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description 'block-shaped' _exptl_crystal_colour 'black-green' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 4.160 _exptl_crystal_F_000 541 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 16.263 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.4492 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 11190 _diffrn_reflns_av_unetI/netI 0.0466 _diffrn_reflns_av_R_equivalents 0.0474 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.604 _diffrn_reflns_theta_max 30.524 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 2842 _reflns_number_gt 2498 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0999P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens notdet _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0069(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2842 _refine_ls_number_parameters 143 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0322 _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_ref 0.0621 _refine_ls_wR_factor_gt 0.0601 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.80394(5) 0.70487(4) 0.03921(4) 0.00933(9) Uani 1 1 d . . . . . Se2 Se 0.19751(5) 0.58188(4) 0.38951(4) 0.01030(9) Uani 1 1 d . . . . . Cu1 Cu 0.5000 0.0000 0.5000 0.01074(12) Uani 1 2 d S . P . . Cu2 Cu 0.44487(6) 0.16460(5) 0.22254(5) 0.01188(10) Uani 1 1 d . . . . . Cu3 Cu 0.39381(6) 0.75727(5) 0.13594(5) 0.01176(10) Uani 1 1 d . . . . . Cu4 Cu 0.82861(6) 0.05631(5) 0.35240(5) 0.01161(10) Uani 1 1 d . . . . . Cl1 Cl 0.15293(12) 0.09108(12) 0.37902(10) 0.01866(18) Uani 1 1 d . . . . . Cl2 Cl 0.23806(12) -0.11216(11) -0.03503(10) 0.01686(17) Uani 1 1 d . . . . . Na1 Na 0.7002(2) 0.59122(19) 0.31681(18) 0.0223(3) Uani 1 1 d . . . . . O1 O 0.5442(3) 0.0106(3) 0.3057(3) 0.0084(4) Uani 1 1 d . . . . . O2 O 0.7574(4) 0.4941(3) 0.0353(3) 0.0170(5) Uani 1 1 d . . . . . O3 O 0.3796(4) 0.3415(3) 0.1450(3) 0.0166(5) Uani 1 1 d . . . . . O4 O 0.0590(3) 0.6979(3) 0.4600(3) 0.0184(5) Uani 1 1 d . . . . . O5 O 0.6337(4) 0.3922(3) 0.4289(3) 0.0168(5) Uani 1 1 d . . . . . O6 O 0.3492(4) 0.7335(3) 0.3429(3) 0.0182(5) Uani 1 1 d . . . . . O7 O 0.7057(3) 0.7911(3) 0.1854(3) 0.0114(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.01006(16) 0.00726(15) 0.00905(15) 0.00214(12) 0.00426(12) 0.00281(12) Se2 0.01288(16) 0.00626(15) 0.00850(15) 0.00191(12) 0.00387(12) 0.00156(12) Cu1 0.0159(3) 0.0073(3) 0.0074(2) 0.0024(2) 0.0058(2) 0.0024(2) Cu2 0.0153(2) 0.00841(19) 0.01058(18) 0.00480(15) 0.00297(15) 0.00455(16) Cu3 0.0152(2) 0.00709(18) 0.00861(18) 0.00141(15) 0.00260(15) 0.00344(15) Cu4 0.00888(18) 0.00882(19) 0.01261(19) 0.00093(15) 0.00376(14) 0.00299(15) Cl1 0.0110(4) 0.0195(4) 0.0193(4) 0.0036(3) 0.0051(3) 0.0053(3) Cl2 0.0189(4) 0.0131(4) 0.0135(3) 0.0064(3) 0.0017(3) 0.0035(3) Na1 0.0213(7) 0.0159(7) 0.0211(7) 0.0117(6) 0.0008(6) -0.0011(6) O1 0.0097(10) 0.0063(10) 0.0092(10) 0.0029(8) 0.0045(8) 0.0031(8) O2 0.0261(13) 0.0071(10) 0.0092(10) 0.0002(9) -0.0002(9) 0.0067(10) O3 0.0238(13) 0.0119(11) 0.0120(11) 0.0055(9) 0.0038(9) 0.0077(10) O4 0.0134(11) 0.0121(11) 0.0184(11) -0.0013(10) 0.0034(9) 0.0034(9) O5 0.0219(12) 0.0087(11) 0.0142(11) 0.0054(9) 0.0015(9) 0.0041(10) O6 0.0319(14) 0.0086(11) 0.0106(10) 0.0031(9) 0.0118(10) 0.0013(10) O7 0.0134(11) 0.0095(10) 0.0120(10) 0.0033(9) 0.0076(9) 0.0051(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 O2 1.685(2) . ? Se1 O3 1.683(2) 2_665 ? Se1 O7 1.729(2) . ? Se1 Na1 3.2088(14) . ? Se2 O5 1.679(2) 2_666 ? Se2 O4 1.694(2) . ? Se2 O6 1.717(2) . ? Se2 O1 3.166(2) 2_666 ? Se2 O3 3.293(2) . ? Se2 Na1 3.4603(14) 2_666 ? Se2 O4 3.511(2) 2_566 ? Se2 O2 3.593(2) 1_455 ? Cu1 O1 1.919(2) . ? Cu1 O1 1.919(2) 2_656 ? Cu1 O6 1.960(2) 2_666 ? Cu1 O6 1.960(2) 1_545 ? Cu1 Cu3 2.9683(5) 1_545 ? Cu1 Cu3 2.9683(5) 2_666 ? Cu1 O4 3.406(2) 1_545 ? Cu1 O4 3.406(2) 2_666 ? Cu1 O5 3.497(2) 2_656 ? Cu1 O5 3.497(2) . ? Cu1 O7 3.743(2) 2_666 ? Cu1 O7 3.743(2) 1_545 ? Cu2 O1 1.905(2) . ? Cu2 O5 1.943(2) . ? Cu2 O3 1.954(2) . ? Cu2 Cl2 2.3633(9) . ? Cu2 Na1 3.2292(14) . ? Cu2 O6 3.523(2) 2_666 ? Cu2 O4 3.584(2) 2_666 ? Cu2 O7 3.757(2) 2_665 ? Cu3 O2 1.902(2) 2_665 ? Cu3 O1 1.909(2) 1_565 ? Cu3 O6 2.073(2) . ? Cu3 O7 2.156(2) . ? Cu3 Cl2 2.4067(9) 1_565 ? Cu3 Cu1 2.9683(5) 1_565 ? Cu3 Na1 3.3122(16) . ? Cu3 O3 3.432(2) 2_665 ? Cu3 O3 3.470(2) . ? Cu4 O4 1.925(2) 2_666 ? Cu4 O1 1.940(2) . ? Cu4 O7 1.969(2) 1_545 ? Cu4 Cl1 2.2842(9) 1_655 ? Cu4 O5 3.429(2) . ? Cu4 O6 3.529(2) 2_666 ? Cu4 Na1 3.5481(15) 2_766 ? Cu4 Na1 3.6148(15) 1_545 ? Cl1 Cu4 2.2842(9) 1_455 ? Cl1 Na1 2.7603(17) 2_666 ? Cl1 O4 2.948(2) 2_566 ? Cl1 O7 3.121(2) 1_445 ? Cl1 O1 3.341(2) . ? Cl1 O6 3.412(3) 2_666 ? Cl2 Cu3 2.4067(9) 1_545 ? Cl2 O1 2.922(2) . ? Cl2 O2 3.192(2) 2_655 ? Cl2 O3 3.280(2) . ? Cl2 O7 3.393(2) 2_665 ? Na1 O5 2.253(3) . ? Na1 O3 2.352(3) . ? Na1 O7 2.365(3) . ? Na1 O4 2.371(3) 1_655 ? Na1 O2 2.607(3) . ? Na1 Cl1 2.7603(16) 2_666 ? Na1 O6 3.169(3) . ? Na1 Se2 3.4603(14) 2_666 ? Na1 Cu4 3.5481(15) 2_766 ? O1 Cu3 1.909(2) 1_545 ? O1 O7 2.548(3) 1_545 ? O1 O6 2.573(3) 1_545 ? O1 O5 2.796(3) . ? O1 O4 2.883(3) 2_666 ? O1 O6 2.904(3) 2_666 ? O1 Se2 3.166(2) 2_666 ? O2 Cu3 1.902(2) 2_665 ? O2 O7 2.568(3) . ? O2 O3 2.643(3) 2_665 ? O2 O6 3.050(3) 2_665 ? O2 O7 3.178(3) 2_665 ? O2 Cl2 3.192(2) 2_655 ? O2 O3 3.332(3) . ? O2 O4 3.398(3) 1_655 ? O2 Se2 3.593(2) 1_655 ? O2 Na1 3.670(3) 2_665 ? O3 Se1 1.683(2) 2_665 ? O3 O5 2.562(3) . ? O3 O2 2.643(3) 2_665 ? O3 O7 2.643(3) 2_665 ? O3 O6 3.243(3) . ? O3 Cu3 3.432(2) 2_665 ? O4 Cu4 1.925(2) 2_666 ? O4 Na1 2.371(3) 1_455 ? O4 O5 2.635(3) 2_666 ? O4 O6 2.658(3) . ? O4 O1 2.883(3) 2_666 ? O4 Cl1 2.948(2) 2_566 ? O4 O5 3.370(3) 1_455 ? O4 O2 3.398(3) 1_455 ? O4 Cu1 3.406(2) 1_565 ? O4 Se2 3.511(2) 2_566 ? O4 O7 3.540(3) 1_455 ? O5 Se2 1.679(2) 2_666 ? O5 O6 2.625(3) 2_666 ? O5 O4 2.635(3) 2_666 ? O5 O5 3.251(5) 2_666 ? O5 O4 3.370(3) 1_655 ? O5 O3 3.799(3) 2_666 ? O6 Cu1 1.960(2) 1_565 ? O6 O1 2.573(3) 1_565 ? O6 O5 2.625(3) 2_666 ? O6 O1 2.904(3) 2_666 ? O6 O2 3.050(3) 2_665 ? O6 O7 3.357(3) . ? O6 Cl1 3.412(3) 2_666 ? O7 Cu4 1.969(2) 1_565 ? O7 O1 2.548(3) 1_565 ? O7 O3 2.643(3) 2_665 ? O7 Cl1 3.121(2) 1_665 ? O7 O2 3.178(3) 2_665 ? O7 Cl2 3.393(2) 2_665 ? O7 O4 3.540(3) 1_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Se1 O3 103.36(11) . 2_665 ? O2 Se1 O7 97.59(11) . . ? O3 Se1 O7 101.52(11) 2_665 . ? O2 Se1 Na1 54.11(8) . . ? O3 Se1 Na1 122.12(9) 2_665 . ? O7 Se1 Na1 46.12(8) . . ? O5 Se2 O4 102.75(12) 2_666 . ? O5 Se2 O6 101.27(12) 2_666 . ? O4 Se2 O6 102.38(12) . . ? O5 Se2 O1 61.79(9) 2_666 2_666 ? O4 Se2 O1 64.70(9) . 2_666 ? O6 Se2 O1 65.31(8) . 2_666 ? O5 Se2 O3 93.97(9) 2_666 . ? O4 Se2 O3 163.26(9) . . ? O6 Se2 O3 73.15(9) . . ? O1 Se2 O3 124.55(6) 2_666 . ? O5 Se2 Na1 33.28(8) 2_666 2_666 ? O4 Se2 Na1 99.58(9) . 2_666 ? O6 Se2 Na1 133.33(9) . 2_666 ? O1 Se2 Na1 88.53(5) 2_666 2_666 ? O3 Se2 Na1 94.81(5) . 2_666 ? O5 Se2 O4 71.26(9) 2_666 2_566 ? O4 Se2 O4 77.91(10) . 2_566 ? O6 Se2 O4 172.27(9) . 2_566 ? O1 Se2 O4 108.44(5) 2_666 2_566 ? O3 Se2 O4 108.74(6) . 2_566 ? Na1 Se2 O4 39.76(5) 2_666 2_566 ? O5 Se2 O2 167.69(9) 2_666 1_455 ? O4 Se2 O2 69.65(9) . 1_455 ? O6 Se2 O2 90.02(9) . 1_455 ? O1 Se2 O2 120.13(5) 2_666 1_455 ? O3 Se2 O2 94.00(6) . 1_455 ? Na1 Se2 O2 136.39(5) 2_666 1_455 ? O4 Se2 O2 97.26(6) 2_566 1_455 ? O1 Cu1 O1 180.00(13) . 2_656 ? O1 Cu1 O6 96.90(9) . 2_666 ? O1 Cu1 O6 83.10(9) 2_656 2_666 ? O1 Cu1 O6 83.10(9) . 1_545 ? O1 Cu1 O6 96.90(9) 2_656 1_545 ? O6 Cu1 O6 180.0 2_666 1_545 ? O1 Cu1 Cu3 39.03(6) . 1_545 ? O1 Cu1 Cu3 140.97(6) 2_656 1_545 ? O6 Cu1 Cu3 135.89(6) 2_666 1_545 ? O6 Cu1 Cu3 44.11(6) 1_545 1_545 ? O1 Cu1 Cu3 140.97(6) . 2_666 ? O1 Cu1 Cu3 39.03(6) 2_656 2_666 ? O6 Cu1 Cu3 44.11(6) 2_666 2_666 ? O6 Cu1 Cu3 135.89(6) 1_545 2_666 ? Cu3 Cu1 Cu3 180.000(16) 1_545 2_666 ? O1 Cu1 O4 122.25(7) . 1_545 ? O1 Cu1 O4 57.75(7) 2_656 1_545 ? O6 Cu1 O4 128.88(8) 2_666 1_545 ? O6 Cu1 O4 51.12(8) 1_545 1_545 ? Cu3 Cu1 O4 87.95(4) 1_545 1_545 ? Cu3 Cu1 O4 92.05(4) 2_666 1_545 ? O1 Cu1 O4 57.75(7) . 2_666 ? O1 Cu1 O4 122.25(7) 2_656 2_666 ? O6 Cu1 O4 51.12(8) 2_666 2_666 ? O6 Cu1 O4 128.88(8) 1_545 2_666 ? Cu3 Cu1 O4 92.05(4) 1_545 2_666 ? Cu3 Cu1 O4 87.95(4) 2_666 2_666 ? O4 Cu1 O4 180.0 1_545 2_666 ? O1 Cu1 O5 127.09(7) . 2_656 ? O1 Cu1 O5 52.91(7) 2_656 2_656 ? O6 Cu1 O5 132.03(7) 2_666 2_656 ? O6 Cu1 O5 47.97(7) 1_545 2_656 ? Cu3 Cu1 O5 90.29(4) 1_545 2_656 ? Cu3 Cu1 O5 89.71(4) 2_666 2_656 ? O4 Cu1 O5 44.86(6) 1_545 2_656 ? O4 Cu1 O5 135.14(6) 2_666 2_656 ? O1 Cu1 O5 52.92(7) . . ? O1 Cu1 O5 127.09(7) 2_656 . ? O6 Cu1 O5 47.97(7) 2_666 . ? O6 Cu1 O5 132.03(7) 1_545 . ? Cu3 Cu1 O5 89.71(4) 1_545 . ? Cu3 Cu1 O5 90.29(4) 2_666 . ? O4 Cu1 O5 135.14(6) 1_545 . ? O4 Cu1 O5 44.86(6) 2_666 . ? O5 Cu1 O5 180.0 2_656 . ? O1 Cu1 O7 141.22(7) . 2_666 ? O1 Cu1 O7 38.78(7) 2_656 2_666 ? O6 Cu1 O7 63.34(8) 2_666 2_666 ? O6 Cu1 O7 116.66(8) 1_545 2_666 ? Cu3 Cu1 O7 144.87(3) 1_545 2_666 ? Cu3 Cu1 O7 35.13(3) 2_666 2_666 ? O4 Cu1 O7 65.59(5) 1_545 2_666 ? O4 Cu1 O7 114.41(5) 2_666 2_666 ? O5 Cu1 O7 86.59(5) 2_656 2_666 ? O5 Cu1 O7 93.40(5) . 2_666 ? O1 Cu1 O7 38.78(7) . 1_545 ? O1 Cu1 O7 141.22(7) 2_656 1_545 ? O6 Cu1 O7 116.66(8) 2_666 1_545 ? O6 Cu1 O7 63.34(8) 1_545 1_545 ? Cu3 Cu1 O7 35.13(3) 1_545 1_545 ? Cu3 Cu1 O7 144.87(3) 2_666 1_545 ? O4 Cu1 O7 114.41(5) 1_545 1_545 ? O4 Cu1 O7 65.59(5) 2_666 1_545 ? O5 Cu1 O7 93.41(5) 2_656 1_545 ? O5 Cu1 O7 86.60(5) . 1_545 ? O7 Cu1 O7 180.00(5) 2_666 1_545 ? O1 Cu2 O5 93.21(9) . . ? O1 Cu2 O3 172.62(10) . . ? O5 Cu2 O3 82.21(10) . . ? O1 Cu2 Cl2 85.68(7) . . ? O5 Cu2 Cl2 175.26(8) . . ? O3 Cu2 Cl2 98.41(7) . . ? O1 Cu2 Na1 126.87(7) . . ? O5 Cu2 Na1 43.35(7) . . ? O3 Cu2 Na1 46.33(8) . . ? Cl2 Cu2 Na1 134.73(3) . . ? O1 Cu2 O6 55.46(7) . 2_666 ? O5 Cu2 O6 47.24(7) . 2_666 ? O3 Cu2 O6 123.15(8) . 2_666 ? Cl2 Cu2 O6 134.27(4) . 2_666 ? Na1 Cu2 O6 90.59(4) . 2_666 ? O1 Cu2 O4 53.28(7) . 2_666 ? O5 Cu2 O4 45.99(8) . 2_666 ? O3 Cu2 O4 120.07(8) . 2_666 ? Cl2 Cu2 O4 130.78(4) . 2_666 ? Na1 Cu2 O4 73.75(5) . 2_666 ? O6 Cu2 O4 43.91(6) 2_666 2_666 ? O1 Cu2 O7 138.12(7) . 2_665 ? O5 Cu2 O7 116.16(8) . 2_665 ? O3 Cu2 O7 41.77(7) . 2_665 ? Cl2 Cu2 O7 62.53(4) . 2_665 ? Na1 Cu2 O7 72.92(4) . 2_665 ? O6 Cu2 O7 163.15(5) 2_666 2_665 ? O4 Cu2 O7 130.14(5) 2_666 2_665 ? O2 Cu3 O1 179.27(9) 2_665 1_565 ? O2 Cu3 O6 100.14(9) 2_665 . ? O1 Cu3 O6 80.41(9) 1_565 . ? O2 Cu3 O7 102.91(9) 2_665 . ? O1 Cu3 O7 77.37(9) 1_565 . ? O6 Cu3 O7 105.06(9) . . ? O2 Cu3 Cl2 94.90(7) 2_665 1_565 ? O1 Cu3 Cl2 84.38(7) 1_565 1_565 ? O6 Cu3 Cl2 128.47(8) . 1_565 ? O7 Cu3 Cl2 119.07(6) . 1_565 ? O2 Cu3 Cu1 141.23(7) 2_665 1_565 ? O1 Cu3 Cu1 39.29(6) 1_565 1_565 ? O6 Cu3 Cu1 41.16(6) . 1_565 ? O7 Cu3 Cu1 92.46(6) . 1_565 ? Cl2 Cu3 Cu1 108.42(2) 1_565 1_565 ? O2 Cu3 Na1 84.90(7) 2_665 . ? O1 Cu3 Na1 95.76(7) 1_565 . ? O6 Cu3 Na1 67.65(8) . . ? O7 Cu3 Na1 45.43(6) . . ? Cl2 Cu3 Na1 163.37(4) 1_565 . ? Cu1 Cu3 Na1 81.05(3) 1_565 . ? O2 Cu3 O3 70.80(8) 2_665 2_665 ? O1 Cu3 O3 108.99(7) 1_565 2_665 ? O6 Cu3 O3 147.39(8) . 2_665 ? O7 Cu3 O3 50.36(7) . 2_665 ? Cl2 Cu3 O3 84.04(5) 1_565 2_665 ? Cu1 Cu3 O3 140.33(4) 1_565 2_665 ? Na1 Cu3 O3 80.19(5) . 2_665 ? O2 Cu3 O3 48.91(8) 2_665 . ? O1 Cu3 O3 131.82(7) 1_565 . ? O6 Cu3 O3 66.12(8) . . ? O7 Cu3 O3 79.06(7) . . ? Cl2 Cu3 O3 143.63(4) 1_565 . ? Cu1 Cu3 O3 101.39(4) 1_565 . ? Na1 Cu3 O3 40.50(5) . . ? O3 Cu3 O3 86.17(6) 2_665 . ? O4 Cu4 O1 96.48(9) 2_666 . ? O4 Cu4 O7 171.22(10) 2_666 1_545 ? O1 Cu4 O7 81.36(9) . 1_545 ? O4 Cu4 Cl1 88.50(7) 2_666 1_655 ? O1 Cu4 Cl1 174.28(6) . 1_655 ? O7 Cu4 Cl1 94.13(7) 1_545 1_655 ? O4 Cu4 O5 49.81(8) 2_666 . ? O1 Cu4 O5 54.62(7) . . ? O7 Cu4 O5 132.06(8) 1_545 . ? Cl1 Cu4 O5 128.24(5) 1_655 . ? O4 Cu4 O6 47.97(8) 2_666 2_666 ? O1 Cu4 O6 55.34(7) . 2_666 ? O7 Cu4 O6 125.66(7) 1_545 2_666 ? Cl1 Cu4 O6 130.37(5) 1_655 2_666 ? O5 Cu4 O6 44.31(5) . 2_666 ? O4 Cu4 Na1 38.62(7) 2_666 2_766 ? O1 Cu4 Na1 134.32(7) . 2_766 ? O7 Cu4 Na1 141.24(7) 1_545 2_766 ? Cl1 Cu4 Na1 51.06(3) 1_655 2_766 ? O5 Cu4 Na1 86.68(5) . 2_766 ? O6 Cu4 Na1 80.53(5) 2_666 2_766 ? O4 Cu4 Na1 134.47(8) 2_666 1_545 ? O1 Cu4 Na1 86.13(7) . 1_545 ? O7 Cu4 Na1 37.14(7) 1_545 1_545 ? Cl1 Cu4 Na1 92.39(4) 1_655 1_545 ? O5 Cu4 Na1 137.64(5) . 1_545 ? O6 Cu4 Na1 102.59(5) 2_666 1_545 ? Na1 Cu4 Na1 117.48(3) 2_766 1_545 ? Cu4 Cl1 Na1 88.88(4) 1_455 2_666 ? Cu4 Cl1 O4 40.74(5) 1_455 2_566 ? Na1 Cl1 O4 48.95(6) 2_666 2_566 ? Cu4 Cl1 O7 38.99(4) 1_455 1_445 ? Na1 Cl1 O7 125.48(6) 2_666 1_445 ? O4 Cl1 O7 79.48(6) 2_566 1_445 ? Cu4 Cl1 O1 161.57(5) 1_455 . ? Na1 Cl1 O1 109.48(5) 2_666 . ? O4 Cl1 O1 157.56(6) 2_566 . ? O7 Cl1 O1 122.96(6) 1_445 . ? Cu4 Cl1 O6 145.55(5) 1_455 2_666 ? Na1 Cl1 O6 60.72(5) 2_666 2_666 ? O4 Cl1 O6 109.28(6) 2_566 2_666 ? O7 Cl1 O6 152.96(6) 1_445 2_666 ? O1 Cl1 O6 50.92(5) . 2_666 ? Cu2 Cl2 Cu3 80.99(3) . 1_545 ? Cu2 Cl2 O1 40.56(4) . . ? Cu3 Cl2 O1 40.55(4) 1_545 . ? Cu2 Cl2 O2 117.32(5) . 2_655 ? Cu3 Cl2 O2 36.41(4) 1_545 2_655 ? O1 Cl2 O2 76.96(6) . 2_655 ? Cu2 Cl2 O3 36.12(4) . . ? Cu3 Cl2 O3 117.07(5) 1_545 . ? O1 Cl2 O3 76.54(6) . . ? O2 Cl2 O3 153.44(6) 2_655 . ? Cu2 Cl2 O7 79.30(4) . 2_665 ? Cu3 Cl2 O7 148.62(5) 1_545 2_665 ? O1 Cl2 O7 114.94(6) . 2_665 ? O2 Cl2 O7 153.37(6) 2_655 2_665 ? O3 Cl2 O7 46.63(5) . 2_665 ? O5 Na1 O3 67.56(9) . . ? O5 Na1 O7 169.39(11) . . ? O3 Na1 O7 104.16(9) . . ? O5 Na1 O4 93.53(10) . 1_655 ? O3 Na1 O4 149.21(11) . 1_655 ? O7 Na1 O4 96.73(9) . 1_655 ? O5 Na1 O2 121.72(10) . . ? O3 Na1 O2 84.25(9) . . ? O7 Na1 O2 61.97(8) . . ? O4 Na1 O2 85.95(9) 1_655 . ? O5 Na1 Cl1 95.02(8) . 2_666 ? O3 Na1 Cl1 133.38(9) . 2_666 ? O7 Na1 Cl1 86.04(7) . 2_666 ? O4 Na1 Cl1 69.66(7) 1_655 2_666 ? O2 Na1 Cl1 137.36(7) . 2_666 ? O5 Na1 O6 97.37(9) . . ? O3 Na1 O6 70.15(8) . . ? O7 Na1 O6 73.04(8) . . ? O4 Na1 O6 138.78(9) 1_655 . ? O2 Na1 O6 120.10(8) . . ? Cl1 Na1 O6 69.86(6) 2_666 . ? O5 Na1 Se1 153.27(8) . . ? O3 Na1 Se1 101.34(7) . . ? O7 Na1 Se1 31.78(5) . . ? O4 Na1 Se1 84.70(7) 1_655 . ? O2 Na1 Se1 31.57(5) . . ? Cl1 Na1 Se1 109.17(5) 2_666 . ? O6 Na1 Se1 101.46(6) . . ? O5 Na1 Cu2 36.29(6) . . ? O3 Na1 Cu2 36.94(6) . . ? O7 Na1 Cu2 138.40(7) . . ? O4 Na1 Cu2 114.87(8) 1_655 . ? O2 Na1 Cu2 92.68(7) . . ? Cl1 Na1 Cu2 128.95(5) 2_666 . ? O6 Na1 Cu2 96.49(6) . . ? Se1 Na1 Cu2 121.82(4) . . ? O5 Na1 Cu3 128.92(8) . . ? O3 Na1 Cu3 73.36(7) . . ? O7 Na1 Cu3 40.48(6) . . ? O4 Na1 Cu3 134.45(8) 1_655 . ? O2 Na1 Cu3 84.32(6) . . ? Cl1 Na1 Cu3 88.59(5) 2_666 . ? O6 Na1 Cu3 37.22(4) . . ? Se1 Na1 Cu3 64.77(3) . . ? Cu2 Na1 Cu3 109.96(4) . . ? O5 Na1 Se2 24.13(6) . 2_666 ? O3 Na1 Se2 91.67(7) . 2_666 ? O7 Na1 Se2 163.13(7) . 2_666 ? O4 Na1 Se2 71.27(7) 1_655 2_666 ? O2 Na1 Se2 126.71(7) . 2_666 ? Cl1 Na1 Se2 78.73(4) 2_666 2_666 ? O6 Na1 Se2 107.82(6) . 2_666 ? Se1 Na1 Se2 150.54(5) . 2_666 ? Cu2 Na1 Se2 58.44(3) . 2_666 ? Cu3 Na1 Se2 144.69(5) . 2_666 ? O5 Na1 Cu4 100.84(7) . 2_766 ? O3 Na1 Cu4 167.55(8) . 2_766 ? O7 Na1 Cu4 86.78(6) . 2_766 ? O4 Na1 Cu4 30.44(6) 1_655 2_766 ? O2 Na1 Cu4 106.46(7) . 2_766 ? Cl1 Na1 Cu4 40.06(3) 2_666 2_766 ? O6 Na1 Cu4 108.33(6) . 2_766 ? Se1 Na1 Cu4 91.09(4) . 2_766 ? Cu2 Na1 Cu4 133.89(4) . 2_766 ? Cu3 Na1 Cu4 113.33(4) . 2_766 ? Se2 Na1 Cu4 76.91(3) 2_666 2_766 ? Cu2 O1 Cu3 108.64(10) . 1_545 ? Cu2 O1 Cu1 116.69(10) . . ? Cu3 O1 Cu1 101.68(10) 1_545 . ? Cu2 O1 Cu4 115.43(10) . . ? Cu3 O1 Cu4 105.44(10) 1_545 . ? Cu1 O1 Cu4 107.52(10) . . ? Cu2 O1 O7 130.04(11) . 1_545 ? Cu3 O1 O7 55.66(7) 1_545 1_545 ? Cu1 O1 O7 113.07(10) . 1_545 ? Cu4 O1 O7 49.82(7) . 1_545 ? Cu2 O1 O6 129.36(12) . 1_545 ? Cu3 O1 O6 52.59(7) 1_545 1_545 ? Cu1 O1 O6 49.13(7) . 1_545 ? Cu4 O1 O6 115.01(11) . 1_545 ? O7 O1 O6 81.91(9) 1_545 1_545 ? Cu2 O1 O5 43.92(6) . . ? Cu3 O1 O5 152.56(11) 1_545 . ? Cu1 O1 O5 93.88(9) . . ? Cu4 O1 O5 90.94(9) . . ? O7 O1 O5 136.72(11) 1_545 . ? O6 O1 O5 138.69(10) 1_545 . ? Cu2 O1 O4 94.73(9) . 2_666 ? Cu3 O1 O4 146.59(11) 1_545 2_666 ? Cu1 O1 O4 87.98(9) . 2_666 ? Cu4 O1 O4 41.56(6) . 2_666 ? O7 O1 O4 91.06(9) 1_545 2_666 ? O6 O1 O4 126.84(11) 1_545 2_666 ? O5 O1 O4 55.27(8) . 2_666 ? Cu2 O1 O6 91.83(9) . 2_666 ? Cu3 O1 O6 143.71(11) 1_545 2_666 ? Cu1 O1 O6 42.08(6) . 2_666 ? Cu4 O1 O6 91.33(9) . 2_666 ? O7 O1 O6 130.00(11) 1_545 2_666 ? O6 O1 O6 91.21(9) 1_545 2_666 ? O5 O1 O6 54.82(7) . 2_666 ? O4 O1 O6 54.69(7) 2_666 2_666 ? Cu2 O1 Cl2 53.76(5) . . ? Cu3 O1 Cl2 55.06(5) 1_545 . ? Cu1 O1 Cl2 127.95(9) . . ? Cu4 O1 Cl2 122.78(9) . . ? O7 O1 Cl2 91.75(8) 1_545 . ? O6 O1 Cl2 94.34(9) 1_545 . ? O5 O1 Cl2 97.58(8) . . ? O4 O1 Cl2 138.68(9) 2_666 . ? O6 O1 Cl2 138.24(9) 2_666 . ? Cu2 O1 Se2 75.84(6) . 2_666 ? Cu3 O1 Se2 175.16(10) 1_545 2_666 ? Cu1 O1 Se2 74.31(6) . 2_666 ? Cu4 O1 Se2 73.63(6) . 2_666 ? O7 O1 Se2 123.07(9) 1_545 2_666 ? O6 O1 Se2 123.24(9) 1_545 2_666 ? O5 O1 Se2 31.95(5) . 2_666 ? O4 O1 Se2 32.10(5) 2_666 2_666 ? O6 O1 Se2 32.49(5) 2_666 2_666 ? Cl2 O1 Se2 129.53(7) . 2_666 ? Cu2 O1 Cl1 61.80(6) . . ? Cu3 O1 Cl1 97.31(8) 1_545 . ? Cu1 O1 Cl1 60.20(6) . . ? Cu4 O1 Cl1 156.23(9) . . ? O7 O1 Cl1 151.74(10) 1_545 . ? O6 O1 Cl1 73.81(8) 1_545 . ? O5 O1 Cl1 70.99(7) . . ? O4 O1 Cl1 114.97(8) 2_666 . ? O6 O1 Cl1 65.80(7) 2_666 . ? Cl2 O1 Cl1 76.17(5) . . ? Se2 O1 Cl1 83.11(5) 2_666 . ? Se1 O2 Cu3 135.37(13) . 2_665 ? Se1 O2 O7 41.85(7) . . ? Cu3 O2 O7 140.77(13) 2_665 . ? Se1 O2 Na1 94.32(10) . . ? Cu3 O2 Na1 117.73(11) 2_665 . ? O7 O2 Na1 54.39(7) . . ? Se1 O2 O3 38.30(7) . 2_665 ? Cu3 O2 O3 98.25(10) 2_665 2_665 ? O7 O2 O3 60.93(8) . 2_665 ? Na1 O2 O3 111.70(10) . 2_665 ? Se1 O2 O6 98.13(10) . 2_665 ? Cu3 O2 O6 42.00(6) 2_665 2_665 ? O7 O2 O6 129.75(11) . 2_665 ? Na1 O2 O6 156.75(11) . 2_665 ? O3 O2 O6 69.02(8) 2_665 2_665 ? Se1 O2 O7 113.77(11) . 2_665 ? Cu3 O2 O7 41.40(6) 2_665 2_665 ? O7 O2 O7 99.70(9) . 2_665 ? Na1 O2 O7 91.82(9) . 2_665 ? O3 O2 O7 78.91(9) 2_665 2_665 ? O6 O2 O7 65.20(7) 2_665 2_665 ? Se1 O2 Cl2 168.40(13) . 2_655 ? Cu3 O2 Cl2 48.69(5) 2_665 2_655 ? O7 O2 Cl2 145.27(10) . 2_655 ? Na1 O2 Cl2 91.00(7) . 2_655 ? O3 O2 Cl2 146.75(10) 2_665 2_655 ? O6 O2 Cl2 80.56(7) 2_665 2_655 ? O7 O2 Cl2 76.30(7) 2_665 2_655 ? Se1 O2 O3 115.64(11) . . ? Cu3 O2 O3 76.58(9) 2_665 . ? O7 O2 O3 77.01(9) . . ? Na1 O2 O3 44.62(6) . . ? O3 O2 O3 103.60(9) 2_665 . ? O6 O2 O3 112.13(9) 2_665 . ? O7 O2 O3 47.84(6) 2_665 . ? Cl2 O2 O3 75.19(7) 2_655 . ? Se1 O2 O4 90.65(9) . 1_655 ? Cu3 O2 O4 133.95(11) 2_665 1_655 ? O7 O2 O4 71.26(8) . 1_655 ? Na1 O2 O4 44.12(6) . 1_655 ? O3 O2 O4 127.24(10) 2_665 1_655 ? O6 O2 O4 154.20(10) 2_665 1_655 ? O7 O2 O4 132.43(9) 2_665 1_655 ? Cl2 O2 O4 86.00(7) 2_655 1_655 ? O3 O2 O4 85.16(7) . 1_655 ? Se1 O2 Se2 102.99(9) . 1_655 ? Cu3 O2 Se2 116.73(9) 2_665 1_655 ? O7 O2 Se2 96.75(8) . 1_655 ? Na1 O2 Se2 68.82(6) . 1_655 ? O3 O2 Se2 140.55(10) 2_665 1_655 ? O6 O2 Se2 126.44(9) 2_665 1_655 ? O7 O2 Se2 139.72(8) 2_665 1_655 ? Cl2 O2 Se2 69.40(5) 2_655 1_655 ? O3 O2 Se2 101.87(7) . 1_655 ? O4 O2 Se2 27.87(4) 1_655 1_655 ? Se1 O2 Na1 76.95(8) . 2_665 ? Cu3 O2 Na1 64.03(7) 2_665 2_665 ? O7 O2 Na1 81.93(8) . 2_665 ? Na1 O2 Na1 109.29(8) . 2_665 ? O3 O2 Na1 39.72(7) 2_665 2_665 ? O6 O2 Na1 55.36(7) 2_665 2_665 ? O7 O2 Na1 39.60(5) 2_665 2_665 ? Cl2 O2 Na1 110.96(7) 2_655 2_665 ? O3 O2 Na1 76.54(7) . 2_665 ? O4 O2 Na1 150.37(9) 1_655 2_665 ? Se2 O2 Na1 178.11(8) 1_655 2_665 ? Se1 O3 Cu2 128.07(13) 2_665 . ? Se1 O3 Na1 130.55(13) 2_665 . ? Cu2 O3 Na1 96.73(10) . . ? Se1 O3 O5 174.76(15) 2_665 . ? Cu2 O3 O5 48.71(7) . . ? Na1 O3 O5 54.39(8) . . ? Se1 O3 O2 38.34(7) 2_665 2_665 ? Cu2 O3 O2 165.59(12) . 2_665 ? Na1 O3 O2 94.40(10) . 2_665 ? O5 O3 O2 145.30(12) . 2_665 ? Se1 O3 O7 39.86(7) 2_665 2_665 ? Cu2 O3 O7 108.72(11) . 2_665 ? Na1 O3 O7 113.23(11) . 2_665 ? O5 O3 O7 142.77(13) . 2_665 ? O2 O3 O7 58.14(8) 2_665 2_665 ? Se1 O3 O6 91.29(10) 2_665 . ? Cu2 O3 O6 131.85(11) . . ? Na1 O3 O6 66.83(8) . . ? O5 O3 O6 89.58(9) . . ? O2 O3 O6 61.43(8) 2_665 . ? O7 O3 O6 119.40(10) 2_665 . ? Se1 O3 Cl2 83.11(8) 2_665 . ? Cu2 O3 Cl2 45.47(5) . . ? Na1 O3 Cl2 132.72(10) . . ? O5 O3 Cl2 94.07(9) . . ? O2 O3 Cl2 120.21(9) 2_665 . ? O7 O3 Cl2 68.94(7) 2_665 . ? O6 O3 Cl2 156.56(10) . . ? Se1 O3 Se2 94.38(10) 2_665 . ? Cu2 O3 Se2 109.90(9) . . ? Na1 O3 Se2 87.47(8) . . ? O5 O3 Se2 83.78(8) . . ? O2 O3 Se2 79.66(8) 2_665 . ? O7 O3 Se2 133.13(10) 2_665 . ? O6 O3 Se2 30.44(5) . . ? Cl2 O3 Se2 127.06(8) . . ? Se1 O3 O2 93.66(10) 2_665 . ? Cu2 O3 O2 103.73(10) . . ? Na1 O3 O2 51.13(7) . . ? O5 O3 O2 91.30(10) . . ? O2 O3 O2 76.39(9) 2_665 . ? O7 O3 O2 63.02(8) 2_665 . ? O6 O3 O2 99.36(8) . . ? Cl2 O3 O2 103.69(7) . . ? Se2 O3 O2 129.20(8) . . ? Se1 O3 Cu3 78.00(8) 2_665 2_665 ? Cu2 O3 Cu3 91.08(8) . 2_665 ? Na1 O3 Cu3 81.88(8) . 2_665 ? O5 O3 Cu3 105.50(10) . 2_665 ? O2 O3 Cu3 81.44(8) 2_665 2_665 ? O7 O3 Cu3 38.92(6) 2_665 2_665 ? O6 O3 Cu3 127.59(8) . 2_665 ? Cl2 O3 Cu3 73.56(5) . 2_665 ? Se2 O3 Cu3 157.49(8) . 2_665 ? O2 O3 Cu3 32.62(4) . 2_665 ? Se1 O3 Cu3 70.70(8) 2_665 . ? Cu2 O3 Cu3 161.22(10) . . ? Na1 O3 Cu3 66.14(6) . . ? O5 O3 Cu3 112.56(9) . . ? O2 O3 Cu3 32.84(5) 2_665 . ? O7 O3 Cu3 86.10(8) 2_665 . ? O6 O3 Cu3 35.77(5) . . ? Cl2 O3 Cu3 152.93(7) . . ? Se2 O3 Cu3 63.68(4) . . ? O2 O3 Cu3 72.16(6) . . ? Cu3 O3 Cu3 93.83(6) 2_665 . ? Se2 O4 Cu4 125.11(13) . 2_666 ? Se2 O4 Na1 123.57(12) . 1_455 ? Cu4 O4 Na1 110.93(11) 2_666 1_455 ? Se2 O4 O5 38.42(7) . 2_666 ? Cu4 O4 O5 96.27(10) 2_666 2_666 ? Na1 O4 O5 146.07(12) 1_455 2_666 ? Se2 O4 O6 39.11(7) . . ? Cu4 O4 O6 99.48(10) 2_666 . ? Na1 O4 O6 130.80(12) 1_455 . ? O5 O4 O6 59.47(9) 2_666 . ? Se2 O4 O1 83.20(9) . 2_666 ? Cu4 O4 O1 41.95(6) 2_666 2_666 ? Na1 O4 O1 151.68(11) 1_455 2_666 ? O5 O4 O1 60.69(8) 2_666 2_666 ? O6 O4 O1 63.06(8) . 2_666 ? Se2 O4 Cl1 173.66(13) . 2_566 ? Cu4 O4 Cl1 50.76(6) 2_666 2_566 ? Na1 O4 Cl1 61.39(7) 1_455 2_566 ? O5 O4 Cl1 135.24(10) 2_666 2_566 ? O6 O4 Cl1 142.05(11) . 2_566 ? O1 O4 Cl1 92.68(8) 2_666 2_566 ? Se2 O4 O5 109.16(11) . 1_455 ? Cu4 O4 O5 115.62(10) 2_666 1_455 ? Na1 O4 O5 41.86(6) 1_455 1_455 ? O5 O4 O5 108.37(10) 2_666 1_455 ? O6 O4 O5 144.39(10) . 1_455 ? O1 O4 O5 144.42(10) 2_666 1_455 ? Cl1 O4 O5 71.62(7) 2_566 1_455 ? Se2 O4 O2 82.48(9) . 1_455 ? Cu4 O4 O2 135.80(11) 2_666 1_455 ? Na1 O4 O2 49.93(7) 1_455 1_455 ? O5 O4 O2 120.27(10) 2_666 1_455 ? O6 O4 O2 81.25(9) . 1_455 ? O1 O4 O2 137.74(10) 2_666 1_455 ? Cl1 O4 O2 103.76(8) 2_566 1_455 ? O5 O4 O2 77.77(7) 1_455 1_455 ? Se2 O4 Cu1 69.44(8) . 1_565 ? Cu4 O4 Cu1 64.62(6) 2_666 1_565 ? Na1 O4 Cu1 140.39(10) 1_455 1_565 ? O5 O4 Cu1 69.39(7) 2_666 1_565 ? O6 O4 Cu1 35.04(6) . 1_565 ? O1 O4 Cu1 34.27(5) 2_666 1_565 ? Cl1 O4 Cu1 109.56(7) 2_566 1_565 ? O5 O4 Cu1 177.72(9) 1_455 1_565 ? O2 O4 Cu1 103.67(8) 1_455 1_565 ? Se2 O4 Se2 102.09(10) . 2_566 ? Cu4 O4 Se2 102.69(9) 2_666 2_566 ? Na1 O4 Se2 68.96(7) 1_455 2_566 ? O5 O4 Se2 85.99(8) 2_666 2_566 ? O6 O4 Se2 140.67(10) . 2_566 ? O1 O4 Se2 118.06(8) 2_666 2_566 ? Cl1 O4 Se2 75.56(6) 2_566 2_566 ? O5 O4 Se2 28.15(4) 1_455 2_566 ? O2 O4 Se2 103.77(7) 1_455 2_566 ? Cu1 O4 Se2 149.81(8) 1_565 2_566 ? Se2 O4 O7 121.52(11) . 1_455 ? Cu4 O4 O7 94.23(9) 2_666 1_455 ? Na1 O4 O7 41.58(6) 1_455 1_455 ? O5 O4 O7 158.70(11) 2_666 1_455 ? O6 O4 O7 100.53(10) . 1_455 ? O1 O4 O7 119.27(9) 2_666 1_455 ? Cl1 O4 O7 64.73(6) 2_566 1_455 ? O5 O4 O7 83.41(7) 1_455 1_455 ? O2 O4 O7 43.39(6) 1_455 1_455 ? Cu1 O4 O7 98.86(7) 1_565 1_455 ? Se2 O4 O7 109.69(7) 2_566 1_455 ? Se2 O5 Cu2 129.05(13) 2_666 . ? Se2 O5 Na1 122.59(13) 2_666 . ? Cu2 O5 Na1 100.36(10) . . ? Se2 O5 O3 177.64(15) 2_666 . ? Cu2 O5 O3 49.09(7) . . ? Na1 O5 O3 58.05(8) . . ? Se2 O5 O6 39.89(8) 2_666 2_666 ? Cu2 O5 O6 99.85(10) . 2_666 ? Na1 O5 O6 159.76(12) . 2_666 ? O3 O5 O6 140.00(12) . 2_666 ? Se2 O5 O4 38.83(7) 2_666 2_666 ? Cu2 O5 O4 101.99(10) . 2_666 ? Na1 O5 O4 113.69(12) . 2_666 ? O3 O5 O4 138.91(12) . 2_666 ? O6 O5 O4 60.69(9) 2_666 2_666 ? Se2 O5 O1 86.26(10) 2_666 . ? Cu2 O5 O1 42.86(6) . . ? Na1 O5 O1 132.67(11) . . ? O3 O5 O1 91.80(10) . . ? O6 O5 O1 64.68(8) 2_666 . ? O4 O5 O1 64.03(8) 2_666 . ? Se2 O5 O5 101.58(12) 2_666 2_666 ? Cu2 O5 O5 107.52(13) . 2_666 ? Na1 O5 O5 86.53(10) . 2_666 ? O3 O5 O5 80.67(11) . 2_666 ? O6 O5 O5 88.31(11) 2_666 2_666 ? O4 O5 O5 140.39(13) 2_666 2_666 ? O1 O5 O5 126.82(13) . 2_666 ? Se2 O5 O4 80.59(9) 2_666 1_655 ? Cu2 O5 O4 124.18(11) . 1_655 ? Na1 O5 O4 44.60(7) . 1_655 ? O3 O5 O4 99.38(10) . 1_655 ? O6 O5 O4 120.45(10) 2_666 1_655 ? O4 O5 O4 71.63(10) 2_666 1_655 ? O1 O5 O4 122.79(10) . 1_655 ? O5 O5 O4 110.36(11) 2_666 1_655 ? Se2 O5 Cu4 68.33(8) 2_666 . ? Cu2 O5 Cu4 68.11(7) . . ? Na1 O5 Cu4 117.44(10) . . ? O3 O5 Cu4 109.31(9) . . ? O6 O5 Cu4 69.87(7) 2_666 . ? O4 O5 Cu4 33.92(6) 2_666 . ? O1 O5 Cu4 34.44(5) . . ? O5 O5 Cu4 155.94(12) 2_666 . ? O4 O5 Cu4 90.03(7) 1_655 . ? Se2 O5 Cu1 66.80(7) 2_666 . ? Cu2 O5 Cu1 66.56(6) . . ? Na1 O5 Cu1 165.65(10) . . ? O3 O5 Cu1 112.10(9) . . ? O6 O5 Cu1 33.68(5) 2_666 . ? O4 O5 Cu1 65.75(7) 2_666 . ? O1 O5 Cu1 33.20(5) . . ? O5 O5 Cu1 102.71(10) 2_666 . ? O4 O5 Cu1 137.38(8) 1_655 . ? Cu4 O5 Cu1 53.40(3) . . ? Se2 O5 O3 59.86(8) 2_666 2_666 ? Cu2 O5 O3 134.37(10) . 2_666 ? Na1 O5 O3 107.76(9) . 2_666 ? O3 O5 O3 122.39(9) . 2_666 ? O6 O5 O3 57.19(7) 2_666 2_666 ? O4 O5 O3 98.69(9) 2_666 2_666 ? O1 O5 O3 119.45(9) . 2_666 ? O5 O5 O3 41.72(7) 2_666 2_666 ? O4 O5 O3 100.83(8) 1_655 2_666 ? Cu4 O5 O3 123.95(7) . 2_666 ? Cu1 O5 O3 86.25(6) . 2_666 ? Se2 O6 Cu1 122.66(12) . 1_565 ? Se2 O6 Cu3 140.70(13) . . ? Cu1 O6 Cu3 94.74(9) 1_565 . ? Se2 O6 O1 167.22(14) . 1_565 ? Cu1 O6 O1 47.77(7) 1_565 1_565 ? Cu3 O6 O1 47.00(6) . 1_565 ? Se2 O6 O5 38.85(7) . 2_666 ? Cu1 O6 O5 98.34(10) 1_565 2_666 ? Cu3 O6 O5 156.13(13) . 2_666 ? O1 O6 O5 140.95(12) 1_565 2_666 ? Se2 O6 O4 38.50(7) . . ? Cu1 O6 O4 93.84(10) 1_565 . ? Cu3 O6 O4 139.09(13) . . ? O1 O6 O4 128.84(12) 1_565 . ? O5 O6 O4 59.84(9) 2_666 . ? Se2 O6 O1 82.20(9) . 2_666 ? Cu1 O6 O1 41.02(6) 1_565 2_666 ? Cu3 O6 O1 135.72(10) . 2_666 ? O1 O6 O1 88.79(9) 1_565 2_666 ? O5 O6 O1 60.51(8) 2_666 2_666 ? O4 O6 O1 62.26(8) . 2_666 ? Se2 O6 O2 103.56(10) . 2_665 ? Cu1 O6 O2 132.55(10) 1_565 2_665 ? Cu3 O6 O2 37.86(6) . 2_665 ? O1 O6 O2 84.86(9) 1_565 2_665 ? O5 O6 O2 126.55(10) 2_666 2_665 ? O4 O6 O2 119.97(11) . 2_665 ? O1 O6 O2 172.94(11) 2_666 2_665 ? Se2 O6 Na1 104.37(11) . . ? Cu1 O6 Na1 103.19(10) 1_565 . ? Cu3 O6 Na1 75.13(8) . . ? O1 O6 Na1 87.24(9) 1_565 . ? O5 O6 Na1 82.47(9) 2_666 . ? O4 O6 Na1 140.62(10) . . ? O1 O6 Na1 110.53(9) 2_666 . ? O2 O6 Na1 72.30(7) 2_665 . ? Se2 O6 O3 76.40(9) . . ? Cu1 O6 O3 146.21(12) 1_565 . ? Cu3 O6 O3 78.11(8) . . ? O1 O6 O3 116.25(10) 1_565 . ? O5 O6 O3 79.93(9) 2_666 . ? O4 O6 O3 113.31(10) . . ? O1 O6 O3 136.89(10) 2_666 . ? O2 O6 O3 49.55(7) 2_665 . ? Na1 O6 O3 43.02(6) . . ? Se2 O6 O7 144.00(12) . . ? Cu1 O6 O7 85.20(8) 1_565 . ? Cu3 O6 O7 38.33(6) . . ? O1 O6 O7 48.72(7) 1_565 . ? O5 O6 O7 123.12(11) 2_666 . ? O4 O6 O7 176.98(12) . . ? O1 O6 O7 118.15(9) 2_666 . ? O2 O6 O7 59.24(7) 2_665 . ? Na1 O6 O7 42.38(5) . . ? O3 O6 O7 68.63(7) . . ? Se2 O6 Cl1 110.30(11) . 2_666 ? Cu1 O6 Cl1 58.40(6) 1_565 2_666 ? Cu3 O6 Cl1 98.96(9) . 2_666 ? O1 O6 Cl1 73.08(8) 1_565 2_666 ? O5 O6 Cl1 71.66(8) 2_666 2_666 ? O4 O6 Cl1 119.39(9) . 2_666 ? O1 O6 Cl1 63.28(6) 2_666 2_666 ? O2 O6 Cl1 117.42(9) 2_665 2_666 ? Na1 O6 Cl1 49.43(5) . 2_666 ? O3 O6 Cl1 89.78(8) . 2_666 ? O7 O6 Cl1 62.45(6) . 2_666 ? Se1 O7 Cu4 121.46(12) . 1_565 ? Se1 O7 Cu3 127.83(11) . . ? Cu4 O7 Cu3 95.76(9) 1_565 . ? Se1 O7 Na1 102.09(10) . . ? Cu4 O7 Na1 112.69(10) 1_565 . ? Cu3 O7 Na1 94.09(9) . . ? Se1 O7 O1 149.29(13) . 1_565 ? Cu4 O7 O1 48.82(7) 1_565 1_565 ? Cu3 O7 O1 46.97(6) . 1_565 ? Na1 O7 O1 108.35(10) . 1_565 ? Se1 O7 O2 40.56(7) . . ? Cu4 O7 O2 148.22(12) 1_565 . ? Cu3 O7 O2 115.78(11) . . ? Na1 O7 O2 63.64(8) . . ? O1 O7 O2 162.07(12) 1_565 . ? Se1 O7 O3 38.62(7) . 2_665 ? Cu4 O7 O3 126.00(11) 1_565 2_665 ? Cu3 O7 O3 90.72(9) . 2_665 ? Na1 O7 O3 120.23(10) . 2_665 ? O1 O7 O3 117.44(11) 1_565 2_665 ? O2 O7 O3 60.93(9) . 2_665 ? Se1 O7 Cl1 80.46(8) . 1_665 ? Cu4 O7 Cl1 46.88(5) 1_565 1_665 ? Cu3 O7 Cl1 142.34(9) . 1_665 ? Na1 O7 Cl1 104.25(8) . 1_665 ? O1 O7 Cl1 95.64(8) 1_565 1_665 ? O2 O7 Cl1 101.86(9) . 1_665 ? O3 O7 Cl1 107.11(9) 2_665 1_665 ? Se1 O7 O2 98.19(9) . 2_665 ? Cu4 O7 O2 131.40(10) 1_565 2_665 ? Cu3 O7 O2 35.69(5) . 2_665 ? Na1 O7 O2 81.49(8) . 2_665 ? O1 O7 O2 82.66(9) 1_565 2_665 ? O2 O7 O2 80.30(9) . 2_665 ? O3 O7 O2 69.14(8) 2_665 2_665 ? Cl1 O7 O2 174.25(9) 1_665 2_665 ? Se1 O7 O6 150.78(11) . . ? Cu4 O7 O6 87.66(8) 1_565 . ? Cu3 O7 O6 36.61(6) . . ? Na1 O7 O6 64.58(8) . . ? O1 O7 O6 49.38(7) 1_565 . ? O2 O7 O6 114.93(10) . . ? O3 O7 O6 123.55(10) 2_665 . ? Cl1 O7 O6 126.97(8) 1_665 . ? O2 O7 O6 55.57(7) 2_665 . ? Se1 O7 Cl2 79.02(8) . 2_665 ? Cu4 O7 Cl2 62.03(6) 1_565 2_665 ? Cu3 O7 Cl2 90.01(7) . 2_665 ? Na1 O7 Cl2 173.69(9) . 2_665 ? O1 O7 Cl2 71.17(7) 1_565 2_665 ? O2 O7 Cl2 118.66(9) . 2_665 ? O3 O7 Cl2 64.43(7) 2_665 2_665 ? Cl1 O7 Cl2 69.70(5) 1_665 2_665 ? O2 O7 Cl2 104.56(7) 2_665 2_665 ? O6 O7 Cl2 117.22(8) . 2_665 ? Se1 O7 O4 85.28(9) . 1_655 ? Cu4 O7 O4 90.78(8) 1_565 1_655 ? Cu3 O7 O4 133.02(9) . 1_655 ? Na1 O7 O4 41.70(6) . 1_655 ? O1 O7 O4 120.53(9) 1_565 1_655 ? O2 O7 O4 65.35(8) . 1_655 ? O3 O7 O4 121.87(10) 2_665 1_655 ? Cl1 O7 O4 63.89(6) 1_665 1_655 ? O2 O7 O4 121.69(8) 2_665 1_655 ? O6 O7 O4 97.68(8) . 1_655 ? Cl2 O7 O4 132.80(8) 2_665 1_655 ? _refine_diff_density_max 0.851 _refine_diff_density_min -0.954 _refine_diff_density_rms 0.195 _shelxl_version_number 2013-4 _shelx_res_file ; TITL SeCuNa1_dO_0m in P-1 CELL 0.71073 7.436200 8.336100 9.134300 110.277000 106.212000 105.158000 ZERR 1 0.000600 0.000700 0.001100 0.006000 0.006000 0.004000 LATT 1 SFAC O Na Cl Cu Se UNIT 14 2 4 7 4 L.S. 20 CONN 12 2 $O ACTA FMAP 2 PLAN 20 WGHT 0.020200 0.099900 EXTI 0.006910 FVAR 0.41426 SE1 5 0.803937 0.704869 0.039215 11.00000 0.01006 0.00726 = 0.00905 0.00214 0.00426 0.00281 SE2 5 0.197514 0.581878 0.389513 11.00000 0.01288 0.00626 = 0.00850 0.00191 0.00387 0.00156 CU1 4 0.500000 0.000000 0.500000 10.50000 0.01589 0.00732 = 0.00740 0.00244 0.00580 0.00238 CU2 4 0.444867 0.164602 0.222537 11.00000 0.01528 0.00841 = 0.01058 0.00480 0.00297 0.00455 CU3 4 0.393808 0.757265 0.135936 11.00000 0.01521 0.00709 = 0.00861 0.00141 0.00260 0.00344 CU4 4 0.828614 0.056312 0.352401 11.00000 0.00888 0.00882 = 0.01261 0.00093 0.00376 0.00299 CL1 3 0.152934 0.091084 0.379022 11.00000 0.01100 0.01949 = 0.01926 0.00360 0.00505 0.00530 CL2 3 0.238059 -0.112164 -0.035033 11.00000 0.01886 0.01307 = 0.01345 0.00641 0.00171 0.00350 NA1 2 0.700246 0.591217 0.316814 11.00000 0.02133 0.01592 = 0.02110 0.01174 0.00082 -0.00113 O1 1 0.544224 0.010644 0.305743 11.00000 0.00965 0.00630 = 0.00921 0.00288 0.00453 0.00315 O2 1 0.757400 0.494131 0.035291 11.00000 0.02610 0.00711 = 0.00923 0.00018 -0.00015 0.00671 O3 1 0.379609 0.341503 0.144963 11.00000 0.02384 0.01193 = 0.01196 0.00546 0.00381 0.00772 O4 1 0.058989 0.697884 0.459964 11.00000 0.01338 0.01215 = 0.01843 -0.00134 0.00338 0.00340 O5 1 0.633717 0.392157 0.428916 11.00000 0.02195 0.00868 = 0.01421 0.00538 0.00150 0.00414 O6 1 0.349236 0.733455 0.342869 11.00000 0.03191 0.00858 = 0.01057 0.00309 0.01183 0.00133 O7 1 0.705721 0.791094 0.185438 11.00000 0.01345 0.00954 = 0.01196 0.00327 0.00757 0.00506 HKLF 4 REM SeCuNa1_dO_0m in P-1 REM R1 = 0.0265 for 2498 Fo > 4sig(Fo) and 0.0322 for all 2842 data REM 143 parameters refined using 0 restraints END WGHT 0.0123 0.1892 REM Highest difference peak 0.851, deepest hole -0.954, 1-sigma level 0.195 Q1 1 0.1975 0.4811 0.3593 11.00000 0.05 0.85 Q2 1 0.5243 0.1125 0.1489 11.00000 0.05 0.80 Q3 1 0.8020 0.7863 0.0520 11.00000 0.05 0.77 Q4 1 0.7375 0.8825 0.2258 11.00000 0.05 0.72 Q5 1 0.4977 -0.0662 0.2408 11.00000 0.05 0.69 Q6 1 0.7753 0.5251 -0.0232 11.00000 0.05 0.68 Q7 1 0.6232 0.0262 0.2956 11.00000 0.05 0.68 Q8 1 0.6503 0.6328 0.3651 11.00000 0.05 0.66 Q9 1 0.3229 0.3054 0.0465 11.00000 0.05 0.66 Q10 1 0.2223 0.5975 0.4581 11.00000 0.05 0.64 Q11 1 0.5950 0.1490 0.2907 11.00000 0.05 0.63 Q12 1 0.0958 0.7328 0.4089 11.00000 0.05 0.62 Q13 1 0.9819 0.7945 0.1823 11.00000 0.05 0.62 Q14 1 0.0286 -0.0809 0.2809 11.00000 0.05 0.62 Q15 1 0.4588 0.0652 0.1957 11.00000 0.05 0.62 Q16 1 0.2974 0.0373 0.1323 11.00000 0.05 0.62 Q17 1 0.5776 0.4239 -0.1062 11.00000 0.05 0.61 Q18 1 0.5292 0.7021 0.2052 11.00000 0.05 0.61 Q19 1 0.7304 0.7580 0.1310 11.00000 0.05 0.60 Q20 1 0.2589 0.5044 0.2971 11.00000 0.05 0.60 ; _shelx_res_checksum 46613 _shelx_hkl_file ; -1 0 1 29.20 3.12 -1 0 1 27.33 3.25 1 0 -1 33.10 3.02 1 0 -1 31.79 3.29 -1 0 1 16.58 2.83 -1 0 1 29.19 3.17 2 0 -2 5267.26 377.30 2 0 -2 5918.34 389.71 -2 0 2 5675.91 377.13 2 0 -2 5708.39 389.89 2 0 -2 5516.62 377.13 -2 0 2 5678.81 389.92 -2 0 2 5670.36 389.75 -2 0 2 5569.63 377.39 3 0 -3 1343.39 86.22 -3 0 3 1152.64 86.14 3 0 -3 1213.67 86.44 -3 0 3 1342.80 86.70 3 0 -3 1116.04 84.08 -3 0 3 1270.37 84.37 -3 0 3 1187.85 83.80 3 0 -3 1199.66 83.83 -4 0 4 6874.21 445.98 4 0 -4 6517.23 431.86 -4 0 4 6552.18 431.88 -4 0 4 6393.47 431.26 -4 0 4 6173.24 445.35 4 0 -4 6072.20 445.50 4 0 -4 6520.99 431.23 5 0 -5 1070.06 72.33 -5 0 5 990.77 71.38 5 0 -5 1097.21 73.26 -5 0 5 935.34 72.84 -5 0 5 1029.05 72.34 5 0 -5 1058.36 71.52 5 0 -5 1013.04 73.38 -6 0 6 195.25 18.80 6 0 -6 209.11 17.90 6 0 -6 189.80 17.62 6 0 -6 206.94 18.88 -6 0 6 184.97 17.54 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976.21 68.84 1 -1 0 315.91 22.04 -1 1 0 312.30 21.84 -1 1 0 325.30 22.51 1 -1 0 319.83 22.48 1 -1 0 271.22 22.22 -1 1 0 360.66 22.57 -1 1 0 302.88 22.02 0 -1 1 363.62 25.18 0 -1 1 356.30 24.24 0 1 -1 339.73 24.36 0 1 -1 340.73 24.22 0 1 -1 359.18 24.88 -1 -1 2 512.99 35.98 1 1 -2 549.28 36.22 -1 -1 2 548.28 37.19 -1 -1 2 492.79 36.85 -1 -1 2 514.08 36.17 1 1 -2 527.40 36.89 2 1 -3 473.18 32.71 2 1 -3 474.19 33.22 -2 -1 3 491.57 33.70 -2 -1 3 449.64 33.25 -2 -1 3 449.30 32.89 2 1 -3 437.10 33.45 -2 -1 3 471.58 32.66 3 1 -4 380.53 26.65 -3 -1 4 311.19 26.21 -3 -1 4 393.67 26.91 -3 -1 4 351.14 25.94 -3 -1 4 373.38 24.43 -3 -1 4 257.66 25.67 3 1 -4 360.01 26.60 3 1 -4 354.85 26.03 4 1 -5 935.17 70.41 -4 -1 5 974.06 69.25 -4 -1 5 997.78 68.71 -4 -1 5 970.33 70.19 -4 -1 5 1008.12 67.83 4 1 -5 918.30 68.94 4 1 -5 1030.45 68.76 5 1 -6 66.71 9.00 -5 -1 6 62.10 8.33 5 1 -6 67.92 9.21 5 1 -6 64.04 8.49 -5 -1 6 59.00 7.83 -5 -1 6 74.53 5.55 5 1 -6 66.41 8.63 -5 -1 6 73.93 9.62 -6 -1 7 61.11 10.25 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