# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_yaai93 _audit_creation_date 2013-08-22 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:54:37, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C104 H140 Cu4 Na4 O32 Si12' _chemical_formula_sum 'C104 H140 Cu4 Na4 O32 Si12' _chemical_formula_weight 2585.36 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Si Si 0.0817 0.0704 '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' _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_H-M_alt 'I 41/a' _space_group_name_Hall '-I 4ad' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 '-y+3/4, x+1/4, z+1/4' 4 'y+3/4, -x+3/4, z+3/4' 5 'x+1/2, y+1/2, z+1/2' 6 '-x+1, -y+1/2, z+1' 7 '-y+5/4, x+3/4, z+3/4' 8 'y+5/4, -x+5/4, z+5/4' 9 '-x, -y, -z' 10 'x-1/2, y, -z-1/2' 11 'y-3/4, -x-1/4, -z-1/4' 12 '-y-3/4, x-3/4, -z-3/4' 13 '-x+1/2, -y+1/2, -z+1/2' 14 'x, y+1/2, -z' 15 'y-1/4, -x+1/4, -z+1/4' 16 '-y-1/4, x-1/4, -z-1/4' _cell_length_a 30.9472(19) _cell_length_b 30.9472(19) _cell_length_c 12.6009(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12068.3(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5944 _cell_measurement_temperature 100 _cell_measurement_theta_max 22.26 _cell_measurement_theta_min 2.19 _exptl_absorpt_coefficient_mu 0.902 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6296 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0713 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.8439. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 5392 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.15 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.1104 _diffrn_reflns_av_unetI/netI 0.1207 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 75164 _diffrn_reflns_theta_full 30.54 _diffrn_reflns_theta_max 30.54 _diffrn_reflns_theta_min 1.32 _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART APEX II CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _reflns_number_gt 3757 _reflns_number_total 9234 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XLMP, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 1.304 _refine_diff_density_min -0.792 _refine_diff_density_rms 0.203 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 268 _refine_ls_number_reflns 9234 _refine_ls_number_restraints 29 _refine_ls_R_factor_all 0.2194 _refine_ls_R_factor_gt 0.0859 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+177.5766P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1704 _refine_ls_wR_factor_ref 0.2440 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _olex2_refinement_description ; 1. Shared sites {C21A, C21} {H33A, H33} 2. Others Fixed Sof: C11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5) C21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) C31A(0.5) C32A(0.5) H32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5) H36A(0.5) O1S(0.5) H1AB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5) O2S(0.5) H1AA(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) O1SA(0.5) H1B(0.5) C4SA(0.5) H4SD(0.5) H4SE(0.5) H4SF(0.5) C1SA(0.5) H1SC(0.5) H1SD(0.5) C2SA(0.5) H2SC(0.5) H2SD(0.5) C3SA(0.5) H3SC(0.5) H3SD(0.5) O2SA(0.5) H2SE(0.5) C5SA(0.5) H5SC(0.5) H5SD(0.5) C6SA(0.5) H6SC(0.5) H6SD(0.5) C8SA(0.5) H8SD(0.5) H8SE(0.5) H8SF(0.5) C7SA(0.5) H7SC(0.5) H7SD(0.5) Fixed Uiso: H12(0.066) H13(0.076) H14(0.085) H15(0.087) H16(0.067) H22(0.059) H23(0.063) H24(0.055) H25(0.061) H26(0.052) H32(0.21) H33(0.109) H34(0.077) H35(0.074) H36(0.063) H12A(0.085) H13A(0.096) H14A(0.1) H15A(0.076) H16A(0.056) H22A(0.158) H23A(0.156) H24A(0.143) H25A(0.221) H26A(0.166) H32A(0.057) H33A(0.14) H34A(0.117) H35A(0.121) H36A(0.087) H1AB(0.105) H1SA(0.082) H1SB(0.082) H2SA(0.151) H2SB(0.151) H3SA(0.341) H3SB(0.341) H4SA(0.165) H4SB(0.165) H4SC(0.165) H1AA(0.061) H5SA(0.185) H5SB(0.185) H6SA(0.124) H6SB(0.124) H7SA(0.13) H7SB(0.13) H8SA(0.169) H8SB(0.169) H8SC(0.169) H1B(0.199) H4SD(0.253) H4SE(0.253) H4SF(0.253) H1SC(0.185) H1SD(0.185) H2SC(0.196) H2SD(0.196) H3SC(0.172) H3SD(0.172) H2SE(0.303) H5SC(0.075) H5SD(0.075) H6SC(0.299) H6SD(0.299) H8SD(0.371) H8SE(0.371) H8SF(0.371) H7SC(0.22) H7SD(0.22) Fixed X: H12(0.6529) H13(0.6613) H14(0.6031) H15(0.5364) H16(0.528) H22(0.7072) H23(0.7647) H24(0.7624) H25(0.7027) H26(0.6452) H32(0.4566) H33(0.4412) H34(0.4254) H35(0.4249) H36(0.4403) H12A(0.6523) H13A(0.6649) H14A(0.6072) H15A(0.5369) H16A(0.5244) H22A(0.7222) H23A(0.7726) H24A(0.7491) H25A(0.6752) H26A(0.6248) H32A(0.454) H33A(0.4465) H34A(0.449) H35A(0.4589) H36A(0.4663) H1SA(0.6837) H1SB(0.6604) H2SA(0.6392) H2SB(0.631) H3SA(0.7168) H3SB(0.6978) H4SA(0.6625) H4SB(0.6566) H4SC(0.7021) H5SA(0.5713) H5SB(0.5455) H6SA(0.6028) H6SB(0.6202) H7SA(0.6309) H7SB(0.6521) H8SA(0.6999) H8SB(0.6716) H8SC(0.6987) H4SD(0.6854) H4SE(0.6782) H4SF(0.7233) H1SC(0.6761) H1SD(0.6811) H2SC(0.6597) H2SD(0.7071) H3SC(0.6447) H3SD(0.6921) H5SC(0.5437) H5SD(0.5516) H6SC(0.6064) H6SD(0.6107) H8SD(0.7022) H8SE(0.6935) H8SF(0.7186) H7SC(0.651) H7SD(0.6561) Fixed Y: H12(0.7806) H13(0.7854) H14(0.8067) H15(0.8231) H16(0.8184) H22(0.7535) H23(0.7308) H24(0.6628) H25(0.6177) H26(0.6404) H32(0.6133) H33(0.5574) H34(0.4881) H35(0.4746) H36(0.5305) H12A(0.8051) H13A(0.8217) H14A(0.8238) H15A(0.8093) H16A(0.7928) H22A(0.7214) H23A(0.6932) H24A(0.6531) H25A(0.6412) H26A(0.6694) H32A(0.6104) H33A(0.5497) H34A(0.4803) H35A(0.4718) H36A(0.5325) H1SA(0.5917) H1SB(0.5452) H2SA(0.5953) H2SB(0.545) H3SA(0.5747) H3SB(0.5271) H4SA(0.5486) H4SB(0.5969) H4SC(0.5818) H5SA(0.5614) H5SB(0.5341) H6SA(0.491) H6SB(0.5176) H7SA(0.5484) H7SB(0.5704) H8SA(0.5215) H8SB(0.4829) H8SC(0.5137) H4SD(0.5248) H4SE(0.5642) H4SF(0.559) H1SC(0.6099) H1SD(0.5639) H2SC(0.5349) H2SD(0.5526) H3SC(0.5908) H3SD(0.6099) H5SC(0.5572) H5SD(0.5287) H6SC(0.5064) H6SD(0.5514) H8SD(0.5449) H8SE(0.4978) H8SF(0.5332) H7SC(0.5317) H7SD(0.5759) Fixed Z: H12(0.2905) H13(0.1063) H14(-0.0001) H15(0.0777) H16(0.2619) H22(0.4357) H23(0.3286) H24(0.2472) H25(0.2729) H26(0.38) H32(0.275) H33(0.1555) H34(0.2188) H35(0.4015) H36(0.521) H12A(0.3033) H13A(0.1247) H14A(0.0048) H15A(0.0635) H16A(0.242) H22A(0.4962) H23A(0.3763) H24A(0.2298) H25A(0.2032) H26A(0.3231) H32A(0.2658) H33A(0.1567) H34A(0.2306) H35A(0.4135) H36A(0.5225) H1SA(0.6869) H1SB(0.6678) H2SA(0.8509) H2SB(0.8356) H3SA(0.8713) H3SB(0.8938) H4SA(1.041) H4SB(0.9984) H4SC(1.0459) H5SA(0.28) H5SB(0.3661) H6SA(0.3363) H6SB(0.4381) H7SA(0.223) H7SB(0.3263) H8SA(0.2251) H8SB(0.2732) H8SC(0.3506) H4SD(0.9725) H4SE(1.0529) H4SF(0.9924) H1SC(0.6806) H1SD(0.6285) H2SC(0.7944) H2SD(0.778) H3SC(0.9113) H3SD(0.8932) H5SC(0.307) H5SD(0.4131) H6SC(0.3117) H6SD(0.2536) H8SD(0.2637) H8SE(0.3115) H8SF(0.3806) H7SC(0.4461) H7SD(0.3838) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.524147(19) 0.707628(19) 0.47358(5) 0.03986(15) Uani 1 1 d . . . Si1 Si 0.57890(4) 0.79419(5) 0.43613(12) 0.0419(4) Uani 1 1 d . . . O1 O 0.57739(11) 0.84287(11) 0.4870(3) 0.0464(10) Uani 1 1 d . . . Na1 Na 0.57116(8) 0.62739(8) 0.5808(2) 0.0770(8) Uani 1 1 d D . . Si2 Si 0.62664(5) 0.71764(5) 0.51169(13) 0.0448(4) Uani 1 1 d . A . O2 O 0.61940(11) 0.77041(11) 0.4950(3) 0.0484(10) Uani 1 1 d . A . Si3 Si 0.46394(5) 0.62362(5) 0.49917(13) 0.0447(4) Uani 1 1 d . . . O3 O 0.64581(11) 0.71236(12) 0.6315(3) 0.0488(10) Uani 1 1 d . . . O4 O 0.58288(11) 0.69207(11) 0.4945(3) 0.0499(10) Uani 1 1 d . A . O5 O 0.50792(11) 0.64807(10) 0.4739(3) 0.0446(9) Uani 1 1 d . D . O6 O 0.46533(10) 0.72998(10) 0.4642(3) 0.0407(9) Uani 1 1 d . . . C11 C 0.5897(2) 0.7990(2) 0.2935(5) 0.051(4) Uiso 0.50 1 d PG A 1 C12 C 0.6292(2) 0.7893(3) 0.2473(6) 0.055(3) Uiso 0.50 1 d PG A 1 H12 H 0.6529 0.7806 0.2905 0.066 Uiso 0.50 1 calc PR A 1 C13 C 0.6343(3) 0.7921(3) 0.1379(6) 0.064(3) Uiso 0.50 1 d PG A 1 H13 H 0.6613 0.7854 0.1063 0.076 Uiso 0.50 1 calc PR A 1 C14 C 0.5997(3) 0.8047(3) 0.0747(5) 0.071(4) Uiso 0.50 1 d PG A 1 H14 H 0.6031 0.8067 -0.0001 0.085 Uiso 0.50 1 calc PR A 1 C15 C 0.5601(3) 0.8145(3) 0.1209(6) 0.073(5) Uiso 0.50 1 d PG A 1 H15 H 0.5364 0.8231 0.0777 0.087 Uiso 0.50 1 calc PR A 1 C16 C 0.5551(2) 0.8117(3) 0.2303(6) 0.056(3) Uiso 0.50 1 d PG A 1 H16 H 0.5280 0.8184 0.2619 0.067 Uiso 0.50 1 calc PR A 1 C21 C 0.67083(17) 0.69910(19) 0.4179(4) 0.051(4) Uiso 0.50 1 d PG A 1 C22 C 0.7063(2) 0.72594(18) 0.4027(5) 0.049(3) Uiso 0.50 1 d PG A 1 H22 H 0.7072 0.7535 0.4357 0.059 Uiso 0.50 1 calc PR A 1 C23 C 0.74042(19) 0.7124(2) 0.3391(6) 0.052(3) Uiso 0.50 1 d PG A 1 H23 H 0.7647 0.7308 0.3286 0.063 Uiso 0.50 1 calc PR A 1 C24 C 0.7391(2) 0.6721(2) 0.2907(5) 0.046(3) Uiso 0.50 1 d PG A 1 H24 H 0.7624 0.6628 0.2472 0.055 Uiso 0.50 1 calc PR A 1 C25 C 0.7036(2) 0.64524(19) 0.3060(6) 0.051(3) Uiso 0.50 1 d PG A 1 H25 H 0.7027 0.6177 0.2729 0.061 Uiso 0.50 1 calc PR A 1 C26 C 0.66947(19) 0.65875(19) 0.3696(5) 0.043(2) Uiso 0.50 1 d PG A 1 H26 H 0.6452 0.6404 0.3800 0.052 Uiso 0.50 1 calc PR A 1 C31 C 0.4499(2) 0.5771(2) 0.4092(6) 0.041(3) Uiso 0.50 1 d PG B 1 C32 C 0.4502(3) 0.5851(2) 0.3007(6) 0.175(12) Uiso 0.50 1 d PG B 1 H32 H 0.4566 0.6133 0.2750 0.210 Uiso 0.50 1 calc PR B 1 C33 C 0.4410(3) 0.5520(3) 0.2297(5) 0.091(5) Uiso 0.50 1 d PG B 1 H33 H 0.4412 0.5574 0.1555 0.109 Uiso 0.50 1 calc PR B 1 C34 C 0.4316(3) 0.5108(3) 0.2673(7) 0.064(3) Uiso 0.50 1 d PG B 1 H34 H 0.4254 0.4881 0.2188 0.077 Uiso 0.50 1 calc PR B 1 C35 C 0.4313(3) 0.5028(2) 0.3758(7) 0.061(3) Uiso 0.50 1 d PG B 1 H35 H 0.4249 0.4746 0.4015 0.074 Uiso 0.50 1 calc PR B 1 C36 C 0.4405(2) 0.5359(2) 0.4468(5) 0.052(3) Uiso 0.50 1 d PG B 1 H36 H 0.4403 0.5305 0.5210 0.063 Uiso 0.50 1 calc PR B 1 C11A C 0.5872(2) 0.7974(2) 0.2894(5) 0.039(3) Uiso 0.50 1 d PG A 2 C12A C 0.6289(2) 0.8060(3) 0.2546(7) 0.071(4) Uiso 0.50 1 d PG A 2 H12A H 0.6523 0.8051 0.3033 0.085 Uiso 0.50 1 calc PR A 2 C13A C 0.6364(3) 0.8158(3) 0.1485(7) 0.080(4) Uiso 0.50 1 d PG A 2 H13A H 0.6649 0.8217 0.1247 0.096 Uiso 0.50 1 calc PR A 2 C14A C 0.6021(3) 0.8170(3) 0.0773(6) 0.083(5) Uiso 0.50 1 d PG A 2 H14A H 0.6072 0.8238 0.0048 0.100 Uiso 0.50 1 calc PR A 2 C15A C 0.5604(3) 0.8085(3) 0.1122(6) 0.063(4) Uiso 0.50 1 d PG A 2 H15A H 0.5369 0.8093 0.0635 0.076 Uiso 0.50 1 calc PR A 2 C16A C 0.5529(2) 0.7986(3) 0.2182(6) 0.047(3) Uiso 0.50 1 d PG A 2 H16A H 0.5244 0.7928 0.2420 0.056 Uiso 0.50 1 calc PR A 2 C21A C 0.6688(3) 0.6980(3) 0.4209(7) 0.038(3) Uiso 0.50 1 d PG A 2 C22A C 0.7126(3) 0.7051(4) 0.4367(9) 0.131(7) Uiso 0.50 1 d PG A 2 H22A H 0.7222 0.7214 0.4962 0.158 Uiso 0.50 1 calc PR A 2 C23A C 0.7426(3) 0.6884(5) 0.3655(12) 0.130(7) Uiso 0.50 1 d PG A 2 H23A H 0.7726 0.6932 0.3763 0.156 Uiso 0.50 1 calc PR A 2 C24A C 0.7286(5) 0.6646(5) 0.2785(10) 0.119(7) Uiso 0.50 1 d PG A 2 H24A H 0.7491 0.6531 0.2298 0.143 Uiso 0.50 1 calc PR A 2 C25A C 0.6848(5) 0.6575(4) 0.2627(8) 0.184(11) Uiso 0.50 1 d PG A 2 H25A H 0.6752 0.6412 0.2032 0.221 Uiso 0.50 1 calc PR A 2 C26A C 0.6548(3) 0.6742(4) 0.3339(8) 0.138(8) Uiso 0.50 1 d PG A 2 H26A H 0.6248 0.6694 0.3231 0.166 Uiso 0.50 1 calc PR A 2 C31A C 0.4608(2) 0.5772(2) 0.4044(6) 0.046(3) Uiso 0.50 1 d PG C 2 C32A C 0.4550(3) 0.5823(3) 0.2957(6) 0.047(3) Uiso 0.50 1 d PG C 2 H32A H 0.4540 0.6104 0.2658 0.057 Uiso 0.50 1 calc PR C 2 C33A C 0.4505(4) 0.5462(3) 0.2310(6) 0.117(8) Uiso 0.50 1 d PG C 2 H33A H 0.4465 0.5497 0.1567 0.140 Uiso 0.50 1 calc PR C 2 C34A C 0.4520(4) 0.5050(3) 0.2748(9) 0.098(5) Uiso 0.50 1 d PG C 2 H34A H 0.4490 0.4803 0.2306 0.117 Uiso 0.50 1 calc PR C 2 C35A C 0.4579(3) 0.4999(2) 0.3835(9) 0.101(5) Uiso 0.50 1 d PG C 2 H35A H 0.4589 0.4718 0.4135 0.121 Uiso 0.50 1 calc PR C 2 C36A C 0.4623(3) 0.5360(3) 0.4482(6) 0.072(4) Uiso 0.50 1 d PG C 2 H36A H 0.4663 0.5325 0.5225 0.087 Uiso 0.50 1 calc PR C 2 O1S O 0.61836(16) 0.5943(2) 0.6924(6) 0.070(2) Uiso 0.50 1 d PD D 1 H1AB H 0.6065(6) 0.5966(12) 0.7550(8) 0.105 Uiso 0.50 1 d PD E 1 C1S C 0.6587(2) 0.5732(4) 0.7056(4) 0.068(4) Uiso 0.50 1 d PD D 1 H1SA H 0.6837 0.5917 0.6869 0.082 Uiso 0.50 1 calc PR D 1 H1SB H 0.6604 0.5452 0.6678 0.082 Uiso 0.50 1 calc PR D 1 C2S C 0.6524(2) 0.5682(6) 0.8245(4) 0.126(7) Uiso 0.50 1 d PD D 1 H2SA H 0.6392 0.5953 0.8509 0.151 Uiso 0.50 1 calc PR D 1 H2SB H 0.6310 0.5450 0.8356 0.151 Uiso 0.50 1 calc PR D 1 C3S C 0.6910(3) 0.5584(6) 0.8947(5) 0.28(2) Uiso 0.50 1 d PD D 1 H3SA H 0.7168 0.5747 0.8713 0.341 Uiso 0.50 1 calc PR D 1 H3SB H 0.6978 0.5271 0.8938 0.341 Uiso 0.50 1 calc PR D 1 C4S C 0.6768(5) 0.5727(5) 1.0048(8) 0.110(6) Uiso 0.50 1 d PD D 1 H4SA H 0.6625 0.5486 1.0410 0.165 Uiso 0.50 1 calc PR D 1 H4SB H 0.6566 0.5969 0.9984 0.165 Uiso 0.50 1 calc PR D 1 H4SC H 0.7021 0.5818 1.0459 0.165 Uiso 0.50 1 calc PR D 1 O2S O 0.5704(2) 0.58777(14) 0.4214(3) 0.0407(17) Uiso 0.50 1 d PD D 1 H1AA H 0.5485(4) 0.6030(5) 0.3977(13) 0.061 Uiso 0.50 1 d PD F 1 C5S C 0.5722(2) 0.55096(19) 0.3542(8) 0.154(10) Uiso 0.50 1 d PD D 1 H5SA H 0.5713 0.5614 0.2800 0.185 Uiso 0.50 1 calc PR D 1 H5SB H 0.5455 0.5341 0.3661 0.185 Uiso 0.50 1 calc PR D 1 C6S C 0.61006(19) 0.5201(3) 0.3638(9) 0.103(6) Uiso 0.50 1 d PD D 1 H6SA H 0.6028 0.4910 0.3363 0.124 Uiso 0.50 1 calc PR D 1 H6SB H 0.6202 0.5176 0.4381 0.124 Uiso 0.50 1 calc PR D 1 C7S C 0.6432(2) 0.5426(3) 0.2941(10) 0.108(6) Uiso 0.50 1 d PD D 1 H7SA H 0.6309 0.5484 0.2230 0.130 Uiso 0.50 1 calc PR D 1 H7SB H 0.6521 0.5704 0.3263 0.130 Uiso 0.50 1 calc PR D 1 C8S C 0.6817(3) 0.5125(4) 0.2849(16) 0.113(6) Uiso 0.50 1 d PD D 1 H8SA H 0.6999 0.5215 0.2251 0.169 Uiso 0.50 1 calc PR D 1 H8SB H 0.6716 0.4829 0.2732 0.169 Uiso 0.50 1 calc PR D 1 H8SC H 0.6987 0.5137 0.3506 0.169 Uiso 0.50 1 calc PR D 1 O1SA O 0.62309(17) 0.5856(3) 0.6293(9) 0.133(5) Uiso 0.50 1 d PD D 2 H1B H 0.6088(5) 0.5615(4) 0.634(4) 0.199 Uiso 0.50 1 d PD G 2 C4SA C 0.6920(5) 0.5553(4) 0.9864(10) 0.169(10) Uiso 0.50 1 d PD D 2 H4SD H 0.6854 0.5248 0.9725 0.253 Uiso 0.50 1 calc PR D 2 H4SE H 0.6782 0.5642 1.0529 0.253 Uiso 0.50 1 calc PR D 2 H4SF H 0.7233 0.5590 0.9924 0.253 Uiso 0.50 1 calc PR D 2 C1SA C 0.6636(2) 0.5805(4) 0.6803(6) 0.155(10) Uiso 0.50 1 d PD D 2 H1SC H 0.6761 0.6099 0.6806 0.185 Uiso 0.50 1 calc PR D 2 H1SD H 0.6811 0.5639 0.6285 0.185 Uiso 0.50 1 calc PR D 2 C2SA C 0.6767(7) 0.5618(3) 0.7871(5) 0.163(10) Uiso 0.50 1 d PD D 2 H2SC H 0.6597 0.5349 0.7944 0.196 Uiso 0.50 1 calc PR D 2 H2SD H 0.7071 0.5526 0.7780 0.196 Uiso 0.50 1 calc PR D 2 C3SA C 0.6751(7) 0.5829(4) 0.8957(6) 0.143(8) Uiso 0.50 1 d PD D 2 H3SC H 0.6447 0.5908 0.9113 0.172 Uiso 0.50 1 calc PR D 2 H3SD H 0.6921 0.6099 0.8932 0.172 Uiso 0.50 1 calc PR D 2 O2SA O 0.5770(3) 0.58860(19) 0.4209(5) 0.202(9) Uiso 0.50 1 d PD D 2 H2SE H 0.6010(4) 0.5976(6) 0.3918(14) 0.303 Uiso 0.50 1 d PD H 2 C5SA C 0.56411(17) 0.5508(2) 0.3653(8) 0.062(4) Uiso 0.50 1 d PD D 2 H5SC H 0.5437 0.5572 0.3070 0.075 Uiso 0.50 1 calc PR D 2 H5SD H 0.5516 0.5287 0.4131 0.075 Uiso 0.50 1 calc PR D 2 C6SA C 0.60852(15) 0.5379(7) 0.3246(11) 0.249(17) Uiso 0.50 1 d PD D 2 H6SC H 0.6064 0.5064 0.3117 0.299 Uiso 0.50 1 calc PR D 2 H6SD H 0.6107 0.5514 0.2536 0.299 Uiso 0.50 1 calc PR D 2 C8SA C 0.6956(2) 0.5287(7) 0.3284(18) 0.248(18) Uiso 0.50 1 d PD D 2 H8SD H 0.7022 0.5449 0.2637 0.371 Uiso 0.50 1 calc PR D 2 H8SE H 0.6935 0.4978 0.3115 0.371 Uiso 0.50 1 calc PR D 2 H8SF H 0.7186 0.5332 0.3806 0.371 Uiso 0.50 1 calc PR D 2 C7SA C 0.6528(2) 0.5443(7) 0.3740(13) 0.184(11) Uiso 0.50 1 d PD D 2 H7SC H 0.6510 0.5317 0.4461 0.220 Uiso 0.50 1 calc PR D 2 H7SD H 0.6561 0.5759 0.3838 0.220 Uiso 0.50 1 calc PR D 2 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 Cu1 0.0352(3) 0.0361(3) 0.0482(3) 0.0008(3) -0.0032(3) 0.0018(3) Si1 0.0336(7) 0.0377(7) 0.0546(9) 0.0049(7) 0.0025(6) 0.0013(6) O1 0.0440(19) 0.0359(18) 0.059(2) 0.0047(17) 0.0077(18) -0.0007(15) Na1 0.0664(16) 0.0545(14) 0.110(2) 0.0244(14) -0.0025(15) 0.0046(12) Si2 0.0366(7) 0.0416(8) 0.0563(9) 0.0053(7) -0.0057(7) 0.0029(6) O2 0.0394(18) 0.0427(19) 0.063(2) 0.0084(18) -0.0040(17) 0.0000(15) Si3 0.0448(8) 0.0357(7) 0.0537(9) -0.0055(7) -0.0072(7) -0.0016(6) O3 0.0370(18) 0.053(2) 0.056(2) 0.0066(19) -0.0024(17) 0.0026(16) O4 0.0407(19) 0.0392(19) 0.070(3) 0.0111(18) -0.0070(18) 0.0002(15) O5 0.0457(19) 0.0327(17) 0.055(2) -0.0064(16) -0.0067(17) 0.0013(14) O6 0.0332(17) 0.0353(17) 0.054(2) -0.0076(16) -0.0050(16) 0.0025(14) _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 Cu1 Cu1 3.0186(12) 6_564 ? Cu1 Na1 3.179(3) . ? Cu1 O4 1.899(3) . ? Cu1 O5 1.910(3) . ? Cu1 O6 1.962(3) 6_564 ? Cu1 O6 1.951(3) . ? Si1 O1 1.638(4) . ? Si1 Na1 3.339(3) 12_767 ? Si1 O2 1.632(4) . ? Si1 O6 1.600(3) 6_564 ? Si1 C11 1.834(6) . ? Si1 C11A 1.869(7) . ? O1 Na1 2.771(5) 12_767 ? O1 Si3 1.654(4) 6_564 ? Na1 Si1 3.339(3) 15_566 ? Na1 O1 2.771(5) 15_566 ? Na1 Si2 3.392(3) . ? Na1 O2 2.701(5) 15_566 ? Na1 Si3 3.476(3) . ? Na1 O4 2.307(4) . ? Na1 O5 2.461(4) . ? Na1 O1S 2.272(7) . ? Na1 H1AB 2.631(14) . ? Na1 O2S 2.354(5) . ? Na1 H1AA 2.526(14) . ? Na1 O1SA 2.150(7) . ? Na1 H1B 2.442(13) . ? Na1 O2SA 2.352(6) . ? Si2 O2 1.662(4) . ? Si2 O3 1.631(4) . ? Si2 O4 1.583(4) . ? Si2 C21 1.896(5) . ? Si2 C21A 1.837(9) . ? O2 Na1 2.701(5) 12_767 ? Si3 O1 1.654(4) 6_564 ? Si3 O3 1.620(4) 15_566 ? Si3 O5 1.589(4) . ? Si3 C31 1.883(6) . ? Si3 C31A 1.871(7) . ? O3 Si3 1.620(4) 12_767 ? O6 Cu1 1.962(3) 6_564 ? O6 Si1 1.600(3) 6_564 ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C12 H12 0.9500 . ? C12 C13 1.3900 . ? C13 H13 0.9500 . ? C13 C14 1.3900 . ? C14 H14 0.9500 . ? C14 C15 1.3900 . ? C15 H15 0.9500 . ? C15 C16 1.3900 . ? C16 H16 0.9500 . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 H22 0.9500 . ? C22 C23 1.3900 . ? C23 H23 0.9500 . ? C23 C24 1.3900 . ? C24 H24 0.9500 . ? C24 C25 1.3900 . ? C25 H25 0.9500 . ? C25 C26 1.3900 . ? C26 H26 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 H32 0.9500 . ? C32 C33 1.3900 . ? C33 H33 0.9500 . ? C33 C34 1.3900 . ? C34 H34 0.9500 . ? C34 C35 1.3900 . ? C35 H35 0.9500 . ? C35 C36 1.3900 . ? C36 H36 0.9500 . ? C11A C12A 1.3900 . ? C11A C16A 1.3900 . ? C12A H12A 0.9500 . ? C12A C13A 1.3900 . ? C13A H13A 0.9500 . ? C13A C14A 1.3900 . ? C14A H14A 0.9500 . ? C14A C15A 1.3900 . ? C15A H15A 0.9500 . ? C15A C16A 1.3900 . ? C16A H16A 0.9500 . ? C21A C22A 1.3900 . ? C21A C26A 1.3900 . ? C22A H22A 0.9500 . ? C22A C23A 1.3900 . ? C23A H23A 0.9500 . ? C23A C24A 1.3900 . ? C24A H24A 0.9500 . ? C24A C25A 1.3900 . ? C25A H25A 0.9500 . ? C25A C26A 1.3900 . ? C26A H26A 0.9500 . ? C31A C32A 1.3900 . ? C31A C36A 1.3900 . ? C32A H32A 0.9500 . ? C32A C33A 1.3900 . ? C33A H33A 0.9500 . ? C33A C34A 1.3900 . ? C34A H34A 0.9500 . ? C34A C35A 1.3900 . ? C35A H35A 0.9500 . ? C35A C36A 1.3900 . ? C36A H36A 0.9500 . ? O1S H1AB 0.873(8) . ? O1S C1S 1.418(5) . ? O1S H1B 1.29(3) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C1S C2S 1.518(5) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C2S C3S 1.518(5) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C3S C4S 1.522(5) . ? C4S H4SA 0.9800 . ? C4S H4SB 0.9800 . ? C4S H4SC 0.9800 . ? O2S H1AA 0.879(9) . ? O2S C5S 1.420(5) . ? O2S H2SE 1.063(12) . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C5S C6S 1.517(5) . ? C6S H6SA 0.9900 . ? C6S H6SB 0.9900 . ? C6S C7S 1.520(5) . ? C7S H7SA 0.9900 . ? C7S H7SB 0.9900 . ? C7S C8S 1.516(5) . ? C8S H8SA 0.9800 . ? C8S H8SB 0.9800 . ? C8S H8SC 0.9800 . ? O1SA H1B 0.871(9) . ? O1SA C1SA 1.419(5) . ? C4SA H4SD 0.9800 . ? C4SA H4SE 0.9800 . ? C4SA H4SF 0.9800 . ? C4SA C3SA 1.519(5) . ? C1SA H1SC 0.9900 . ? C1SA H1SD 0.9900 . ? C1SA C2SA 1.520(5) . ? C2SA H2SC 0.9900 . ? C2SA H2SD 0.9900 . ? C2SA C3SA 1.516(5) . ? C3SA H3SC 0.9900 . ? C3SA H3SD 0.9900 . ? O2SA H1AA 1.031(14) . ? O2SA H2SE 0.876(9) . ? O2SA C5SA 1.421(5) . ? C5SA H5SC 0.9900 . ? C5SA H5SD 0.9900 . ? C5SA C6SA 1.520(5) . ? C6SA H6SC 0.9900 . ? C6SA H6SD 0.9900 . ? C6SA C7SA 1.518(5) . ? C8SA H8SD 0.9800 . ? C8SA H8SE 0.9800 . ? C8SA H8SF 0.9800 . ? C8SA C7SA 1.522(5) . ? C7SA H7SC 0.9900 . ? C7SA H7SD 0.9900 . ? 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 Cu1 Cu1 Na1 154.84(6) 6_564 . ? O4 Cu1 Cu1 133.97(11) . 6_564 ? O4 Cu1 Na1 45.97(12) . . ? O4 Cu1 O5 90.39(15) . . ? O4 Cu1 O6 95.68(14) . 6_564 ? O4 Cu1 O6 172.54(15) . . ? O5 Cu1 Cu1 135.08(11) . 6_564 ? O5 Cu1 Na1 50.64(11) . . ? O5 Cu1 O6 173.43(14) . 6_564 ? O5 Cu1 O6 95.56(14) . . ? O6 Cu1 Cu1 39.65(9) . 6_564 ? O6 Cu1 Cu1 39.38(9) 6_564 6_564 ? O6 Cu1 Na1 136.85(11) . . ? O6 Cu1 Na1 135.91(11) 6_564 . ? O6 Cu1 O6 78.60(14) . 6_564 ? O1 Si1 Na1 55.77(14) . 12_767 ? O1 Si1 C11 108.3(2) . . ? O1 Si1 C11A 110.0(3) . . ? O2 Si1 O1 105.0(2) . . ? O2 Si1 Na1 53.27(15) . 12_767 ? O2 Si1 C11 110.0(3) . . ? O2 Si1 C11A 111.6(3) . . ? O6 Si1 O1 108.61(19) 6_564 . ? O6 Si1 Na1 105.60(15) 6_564 12_767 ? O6 Si1 O2 110.24(19) 6_564 . ? O6 Si1 C11 114.2(3) 6_564 . ? O6 Si1 C11A 111.1(3) 6_564 . ? C11 Si1 Na1 140.2(2) . 12_767 ? C11 Si1 C11A 3.1(3) . . ? C11A Si1 Na1 143.2(2) . 12_767 ? Si1 O1 Na1 94.98(16) . 12_767 ? Si1 O1 Si3 129.4(2) . 6_564 ? Si3 O1 Na1 117.77(19) 6_564 12_767 ? Cu1 Na1 Si1 86.74(7) . 15_566 ? Cu1 Na1 Si2 58.63(5) . . ? Cu1 Na1 Si3 57.56(5) . . ? Cu1 Na1 H1AB 145.9(7) . . ? Cu1 Na1 H1AA 73.6(3) . . ? Cu1 Na1 H1B 170.8(11) . . ? Si1 Na1 Si2 91.08(7) 15_566 . ? Si1 Na1 Si3 92.02(7) 15_566 . ? Si1 Na1 H1AB 61.1(5) 15_566 . ? Si1 Na1 H1AA 148.7(3) 15_566 . ? Si1 Na1 H1B 102.5(11) 15_566 . ? O1 Na1 Cu1 93.94(10) 15_566 . ? O1 Na1 Si1 29.26(8) 15_566 15_566 ? O1 Na1 Si2 70.99(10) 15_566 . ? O1 Na1 Si3 119.58(11) 15_566 . ? O1 Na1 H1AB 52.5(8) 15_566 . ? O1 Na1 H1AA 167.0(4) 15_566 . ? O1 Na1 H1B 94.5(10) 15_566 . ? Si2 Na1 Si3 115.77(8) . . ? Si2 Na1 H1AB 107.6(8) . . ? Si2 Na1 H1AA 98.7(5) . . ? Si2 Na1 H1B 121.1(4) . . ? O2 Na1 Cu1 92.90(10) 15_566 . ? O2 Na1 Si1 28.95(8) 15_566 15_566 ? O2 Na1 O1 56.58(12) 15_566 15_566 ? O2 Na1 Si2 118.21(12) 15_566 . ? O2 Na1 Si3 71.74(10) 15_566 . ? O2 Na1 H1AB 65.0(3) 15_566 . ? O2 Na1 H1AA 126.3(4) 15_566 . ? O2 Na1 H1B 94.9(10) 15_566 . ? Si3 Na1 H1AB 129.2(5) . . ? Si3 Na1 H1AA 56.9(3) . . ? Si3 Na1 H1B 120.6(3) . . ? O4 Na1 Cu1 36.28(9) . . ? O4 Na1 Si1 95.88(13) . 15_566 ? O4 Na1 O1 85.08(15) . 15_566 ? O4 Na1 Si2 23.78(9) . . ? O4 Na1 O2 116.28(16) . 15_566 ? O4 Na1 Si3 92.27(12) . . ? O4 Na1 O5 68.98(14) . . ? O4 Na1 H1AB 130.0(9) . . ? O4 Na1 O2S 92.93(18) . . ? O4 Na1 H1AA 82.6(4) . . ? O4 Na1 H1B 141.2(6) . . ? O4 Na1 O2SA 91.5(2) . . ? O5 Na1 Cu1 36.89(8) . . ? O5 Na1 Si1 100.21(12) . 15_566 ? O5 Na1 O1 121.00(14) . 15_566 ? O5 Na1 Si2 92.74(11) . . ? O5 Na1 O2 88.45(14) . 15_566 ? O5 Na1 Si3 24.14(9) . . ? O5 Na1 H1AB 151.8(4) . . ? O5 Na1 H1AA 49.9(3) . . ? O5 Na1 H1B 138.3(6) . . ? O1S Na1 Cu1 155.5(2) . . ? O1S Na1 Si1 78.4(2) . 15_566 ? O1S Na1 O1 63.9(2) . 15_566 ? O1S Na1 Si2 101.8(2) . . ? O1S Na1 O2 83.5(2) . 15_566 ? O1S Na1 Si3 141.4(2) . . ? O1S Na1 O4 125.6(2) . . ? O1S Na1 O5 165.4(2) . . ? O1S Na1 H1AB 18.7(3) . . ? O1S Na1 O2S 107.4(2) . . ? O1S Na1 H1AA 127.5(3) . . ? O1S Na1 H1B 31.4(8) . . ? O1S Na1 O2SA 104.5(3) . . ? H1AB Na1 H1AA 140.3(8) . . ? H1AB Na1 H1B 43.1(13) . . ? O2S Na1 Cu1 92.26(15) . . ? O2S Na1 Si1 163.57(18) . 15_566 ? O2S Na1 O1 166.5(2) . 15_566 ? O2S Na1 Si2 102.40(16) . . ? O2S Na1 O2 135.00(19) . 15_566 ? O2S Na1 Si3 73.76(17) . . ? O2S Na1 O5 70.14(18) . . ? O2S Na1 H1AB 121.8(7) . . ? O2S Na1 H1AA 20.4(2) . . ? O2S Na1 H1B 78.7(11) . . ? H1AA Na1 H1B 97.7(11) . . ? O1SA Na1 Cu1 158.7(2) . . ? O1SA Na1 Si1 100.4(3) . 15_566 ? O1SA Na1 O1 83.5(3) . 15_566 ? O1SA Na1 Si2 100.9(2) . . ? O1SA Na1 O2 103.1(3) . 15_566 ? O1SA Na1 Si3 141.0(2) . . ? O1SA Na1 O4 122.5(3) . . ? O1SA Na1 O5 155.0(3) . . ? O1SA Na1 O1S 22.0(3) . . ? O1SA Na1 H1AB 40.1(5) . . ? O1SA Na1 O2S 86.4(3) . . ? O1SA Na1 H1AA 106.7(4) . . ? O1SA Na1 H1B 20.6(3) . . ? O1SA Na1 O2SA 83.1(4) . . ? O2SA Na1 Cu1 94.0(2) . . ? O2SA Na1 Si1 168.3(2) . 15_566 ? O2SA Na1 O1 161.6(3) . 15_566 ? O2SA Na1 Si2 99.3(2) . . ? O2SA Na1 O2 139.4(2) . 15_566 ? O2SA Na1 Si3 78.6(2) . . ? O2SA Na1 O5 74.0(3) . . ? O2SA Na1 H1AB 119.9(7) . . ? O2SA Na1 O2S 5.0(3) . . ? O2SA Na1 H1AA 24.1(3) . . ? O2SA Na1 H1B 76.8(11) . . ? O2 Si2 Na1 140.66(14) . . ? O2 Si2 C21 108.4(2) . . ? O2 Si2 C21A 110.0(3) . . ? O3 Si2 Na1 82.17(15) . . ? O3 Si2 O2 105.4(2) . . ? O3 Si2 C21 106.5(2) . . ? O3 Si2 C21A 106.6(3) . . ? O4 Si2 Na1 35.98(14) . . ? O4 Si2 O2 111.00(19) . . ? O4 Si2 O3 112.8(2) . . ? O4 Si2 C21 112.4(2) . . ? O4 Si2 C21A 110.9(3) . . ? C21 Si2 Na1 106.0(2) . . ? C21A Si2 Na1 104.3(3) . . ? C21A Si2 C21 1.7(4) . . ? Si1 O2 Na1 97.77(17) . 12_767 ? Si1 O2 Si2 127.2(2) . . ? Si2 O2 Na1 117.6(2) . 12_767 ? O1 Si3 Na1 138.14(14) 6_564 . ? O1 Si3 C31 104.2(3) 6_564 . ? O1 Si3 C31A 112.5(3) 6_564 . ? O3 Si3 O1 107.2(2) 15_566 6_564 ? O3 Si3 Na1 76.50(15) 15_566 . ? O3 Si3 C31 105.5(3) 15_566 . ? O3 Si3 C31A 107.8(3) 15_566 . ? O5 Si3 O1 110.20(19) . 6_564 ? O5 Si3 Na1 39.28(14) . . ? O5 Si3 O3 112.9(2) . 15_566 ? O5 Si3 C31 116.2(3) . . ? O5 Si3 C31A 106.4(3) . . ? C31 Si3 Na1 115.1(2) . . ? C31A Si3 Na1 105.3(2) . . ? C31A Si3 C31 10.5(3) . . ? Si3 O3 Si2 136.2(2) 12_767 . ? Cu1 O4 Na1 97.75(16) . . ? Si2 O4 Cu1 135.3(2) . . ? Si2 O4 Na1 120.2(2) . . ? Cu1 O5 Na1 92.47(14) . . ? Si3 O5 Cu1 133.2(2) . . ? Si3 O5 Na1 116.6(2) . . ? Cu1 O6 Cu1 100.97(14) . 6_564 ? Si1 O6 Cu1 130.25(19) 6_564 . ? Si1 O6 Cu1 128.00(19) 6_564 6_564 ? C12 C11 Si1 123.5(3) . . ? C12 C11 C16 120.0 . . ? C16 C11 Si1 116.4(3) . . ? C11 C12 H12 120.0 . . ? C11 C12 C13 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 H13 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C13 C14 H14 120.0 . . ? C13 C14 C15 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 H15 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C11 C16 H16 120.0 . . ? C15 C16 C11 120.0 . . ? C15 C16 H16 120.0 . . ? C22 C21 Si2 118.4(3) . . ? C22 C21 C26 120.0 . . ? C26 C21 Si2 121.5(3) . . ? C21 C22 H22 120.0 . . ? C21 C22 C23 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 H23 120.0 . . ? C22 C23 C24 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 H24 120.0 . . ? C23 C24 C25 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 C24 120.0 . . ? C26 C25 H25 120.0 . . ? C21 C26 H26 120.0 . . ? C25 C26 C21 120.0 . . ? C25 C26 H26 120.0 . . ? C32 C31 Si3 117.0(4) . . ? C32 C31 C36 120.0 . . ? C36 C31 Si3 123.0(4) . . ? C31 C32 H32 120.0 . . ? C31 C32 C33 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 H34 120.0 . . ? C33 C34 C35 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 H36 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C12A C11A Si1 116.7(4) . . ? C12A C11A C16A 120.0 . . ? C16A C11A Si1 122.4(4) . . ? C11A C12A H12A 120.0 . . ? C11A C12A C13A 120.0 . . ? C13A C12A H12A 120.0 . . ? C12A C13A H13A 120.0 . . ? C14A C13A C12A 120.0 . . ? C14A C13A H13A 120.0 . . ? C13A C14A H14A 120.0 . . ? C13A C14A C15A 120.0 . . ? C15A C14A H14A 120.0 . . ? C14A C15A H15A 120.0 . . ? C16A C15A C14A 120.0 . . ? C16A C15A H15A 120.0 . . ? C11A C16A H16A 120.0 . . ? C15A C16A C11A 120.0 . . ? C15A C16A H16A 120.0 . . ? C22A C21A Si2 123.5(5) . . ? C22A C21A C26A 120.0 . . ? C26A C21A Si2 116.5(5) . . ? C21A C22A H22A 120.0 . . ? C21A C22A C23A 120.0 . . ? C23A C22A H22A 120.0 . . ? C22A C23A H23A 120.0 . . ? C22A C23A C24A 120.0 . . ? C24A C23A H23A 120.0 . . ? C23A C24A H24A 120.0 . . ? C23A C24A C25A 120.0 . . ? C25A C24A H24A 120.0 . . ? C24A C25A H25A 120.0 . . ? C24A C25A C26A 120.0 . . ? C26A C25A H25A 120.0 . . ? C21A C26A H26A 120.0 . . ? C25A C26A C21A 120.0 . . ? C25A C26A H26A 120.0 . . ? C32A C31A Si3 123.2(4) . . ? C32A C31A C36A 120.0 . . ? C36A C31A Si3 116.7(4) . . ? C31A C32A H32A 120.0 . . ? C33A C32A C31A 120.0 . . ? C33A C32A H32A 120.0 . . ? C32A C33A H33A 120.0 . . ? C32A C33A C34A 120.0 . . ? C34A C33A H33A 120.0 . . ? C33A C34A H34A 120.0 . . ? C35A C34A C33A 120.0 . . ? C35A C34A H34A 120.0 . . ? C34A C35A H35A 120.0 . . ? C34A C35A C36A 120.0 . . ? C36A C35A H35A 120.0 . . ? C31A C36A H36A 120.0 . . ? C35A C36A C31A 120.0 . . ? C35A C36A H36A 120.0 . . ? Na1 O1S H1AB 104.6(11) . . ? Na1 O1S H1B 81.6(10) . . ? H1AB O1S H1B 119(3) . . ? C1S O1S Na1 147.8(5) . . ? C1S O1S H1AB 107.5(12) . . ? C1S O1S H1B 84.7(8) . . ? O1S C1S H1SA 113.1 . . ? O1S C1S H1SB 113.1 . . ? O1S C1S C2S 92.9(6) . . ? H1SA C1S H1SB 110.5 . . ? C2S C1S H1SA 113.1 . . ? C2S C1S H1SB 113.1 . . ? C1S C2S H2SA 107.4 . . ? C1S C2S H2SB 107.4 . . ? H2SA C2S H2SB 106.9 . . ? C3S C2S C1S 119.7(6) . . ? C3S C2S H2SA 107.4 . . ? C3S C2S H2SB 107.4 . . ? C2S C3S H3SA 110.9 . . ? C2S C3S H3SB 110.9 . . ? C2S C3S C4S 104.2(8) . . ? H3SA C3S H3SB 108.9 . . ? C4S C3S H3SA 110.9 . . ? C4S C3S H3SB 110.9 . . ? Na1 O2S H1AA 91.0(10) . . ? Na1 O2S H2SE 98.1(9) . . ? H1AA O2S H2SE 114.5(19) . . ? C5S O2S Na1 157.8(5) . . ? C5S O2S H1AA 105.0(10) . . ? C5S O2S H2SE 89.2(10) . . ? O2S C5S H5SA 107.5 . . ? O2S C5S H5SB 107.5 . . ? O2S C5S C6S 119.2(7) . . ? H5SA C5S H5SB 107.0 . . ? C6S C5S H5SA 107.6 . . ? C6S C5S H5SB 107.5 . . ? C5S C6S H6SA 111.6 . . ? C5S C6S H6SB 111.6 . . ? C5S C6S C7S 100.8(6) . . ? H6SA C6S H6SB 109.4 . . ? C7S C6S H6SA 111.6 . . ? C7S C6S H6SB 111.6 . . ? C6S C7S H7SA 110.3 . . ? C6S C7S H7SB 110.3 . . ? H7SA C7S H7SB 108.5 . . ? C8S C7S C6S 107.1(8) . . ? C8S C7S H7SA 110.3 . . ? C8S C7S H7SB 110.3 . . ? Na1 O1SA H1B 98.9(10) . . ? C1SA O1SA Na1 149.0(8) . . ? C1SA O1SA H1B 108.7(14) . . ? H4SD C4SA H4SE 109.5 . . ? H4SD C4SA H4SF 109.5 . . ? H4SE C4SA H4SF 109.5 . . ? C3SA C4SA H4SD 109.5 . . ? C3SA C4SA H4SE 109.5 . . ? C3SA C4SA H4SF 109.5 . . ? O1SA C1SA H1SC 104.0 . . ? O1SA C1SA H1SD 104.0 . . ? O1SA C1SA C2SA 132.8(12) . . ? H1SC C1SA H1SD 105.5 . . ? C2SA C1SA H1SC 104.0 . . ? C2SA C1SA H1SD 104.0 . . ? C1SA C2SA H2SC 105.1 . . ? C1SA C2SA H2SD 105.1 . . ? H2SC C2SA H2SD 105.9 . . ? C3SA C2SA C1SA 128.9(9) . . ? C3SA C2SA H2SC 105.1 . . ? C3SA C2SA H2SD 105.1 . . ? C4SA C3SA H3SC 108.5 . . ? C4SA C3SA H3SD 108.5 . . ? C2SA C3SA C4SA 115.2(10) . . ? C2SA C3SA H3SC 108.5 . . ? C2SA C3SA H3SD 108.5 . . ? H3SC C3SA H3SD 107.5 . . ? Na1 O2SA H1AA 87.5(9) . . ? Na1 O2SA H2SE 105.2(11) . . ? H1AA O2SA H2SE 118(2) . . ? C5SA O2SA Na1 145.2(6) . . ? C5SA O2SA H1AA 88.8(10) . . ? C5SA O2SA H2SE 107.1(12) . . ? O2SA C5SA H5SC 112.3 . . ? O2SA C5SA H5SD 112.3 . . ? O2SA C5SA C6SA 97.4(8) . . ? H5SC C5SA H5SD 109.9 . . ? C6SA C5SA H5SC 112.3 . . ? C6SA C5SA H5SD 112.3 . . ? C5SA C6SA H6SC 104.8 . . ? C5SA C6SA H6SD 104.7 . . ? H6SC C6SA H6SD 105.8 . . ? C7SA C6SA C5SA 130.1(9) . . ? C7SA C6SA H6SC 104.8 . . ? C7SA C6SA H6SD 104.7 . . ? H8SD C8SA H8SE 109.5 . . ? H8SD C8SA H8SF 109.5 . . ? H8SE C8SA H8SF 109.5 . . ? C7SA C8SA H8SD 109.5 . . ? C7SA C8SA H8SE 109.5 . . ? C7SA C8SA H8SF 109.5 . . ? C6SA C7SA C8SA 126.1(8) . . ? C6SA C7SA H7SC 105.8 . . ? C6SA C7SA H7SD 105.8 . . ? C8SA C7SA H7SC 105.8 . . ? C8SA C7SA H7SD 105.8 . . ? H7SC C7SA H7SD 106.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 Cu1 Na1 Si1 2.25(16) 6_564 . . 15_566 ? Cu1 Cu1 Na1 O1 -26.13(19) 6_564 . . 15_566 ? Cu1 Cu1 Na1 Si2 -91.01(13) 6_564 . . . ? Cu1 Cu1 Na1 O2 30.55(19) 6_564 . . 15_566 ? Cu1 Cu1 Na1 Si3 96.73(13) 6_564 . . . ? Cu1 Cu1 Na1 O4 -102.3(2) 6_564 . . . ? Cu1 Cu1 Na1 O5 114.08(19) 6_564 . . . ? Cu1 Cu1 Na1 O1S -50.3(5) 6_564 . . . ? Cu1 Cu1 Na1 O2S 165.83(17) 6_564 . . . ? Cu1 Cu1 Na1 O1SA -108.4(9) 6_564 . . . ? Cu1 Cu1 Na1 O2SA 170.5(2) 6_564 . . . ? Cu1 Cu1 O4 Na1 144.75(10) 6_564 . . . ? Cu1 Cu1 O4 Si2 -4.6(5) 6_564 . . . ? Cu1 Cu1 O5 Na1 -146.65(9) 6_564 . . . ? Cu1 Cu1 O5 Si3 -15.7(4) 6_564 . . . ? Cu1 Cu1 O6 Si1 170.3(4) 6_564 . . 6_564 ? Cu1 Na1 Si2 O2 27.4(3) . . . . ? Cu1 Na1 Si2 O3 132.13(14) . . . . ? Cu1 Na1 Si2 O4 -16.7(2) . . . . ? Cu1 Na1 Si2 C21 -122.85(19) . . . . ? Cu1 Na1 Si2 C21A -122.7(3) . . . . ? Cu1 Na1 Si3 O1 -30.9(2) . . . 6_564 ? Cu1 Na1 Si3 O3 -131.66(14) . . . 15_566 ? Cu1 Na1 Si3 O5 26.0(2) . . . . ? Cu1 Na1 Si3 C31 127.3(3) . . . . ? Cu1 Na1 Si3 C31A 123.3(2) . . . . ? Cu1 Na1 O4 Si2 155.5(4) . . . . ? Cu1 Na1 O5 Si3 -142.0(3) . . . . ? Cu1 Na1 O1S C1S -100.9(13) . . . . ? Cu1 Na1 O2S C5S -160.0(13) . . . . ? Cu1 Na1 O1SA C1SA 53(2) . . . . ? Cu1 Na1 O2SA C5SA -115.9(11) . . . . ? Si1 Na1 Si2 O2 -58.1(3) 15_566 . . . ? Si1 Na1 Si2 O3 46.62(14) 15_566 . . . ? Si1 Na1 Si2 O4 -102.2(3) 15_566 . . . ? Si1 Na1 Si2 C21 151.63(19) 15_566 . . . ? Si1 Na1 Si2 C21A 151.8(3) 15_566 . . . ? Si1 Na1 Si3 O1 54.0(2) 15_566 . . 6_564 ? Si1 Na1 Si3 O3 -46.82(14) 15_566 . . 15_566 ? Si1 Na1 Si3 O5 110.8(2) 15_566 . . . ? Si1 Na1 Si3 C31 -147.9(2) 15_566 . . . ? Si1 Na1 Si3 C31A -151.9(2) 15_566 . . . ? Si1 Na1 O4 Cu1 -76.29(15) 15_566 . . . ? Si1 Na1 O4 Si2 79.2(2) 15_566 . . . ? Si1 Na1 O5 Cu1 70.34(14) 15_566 . . . ? Si1 Na1 O5 Si3 -71.7(2) 15_566 . . . ? Si1 Na1 O1S C1S -154.8(12) 15_566 . . . ? Si1 Na1 O2S C5S -73.9(15) 15_566 . . . ? Si1 Na1 O1SA C1SA -55.5(15) 15_566 . . . ? Si1 Na1 O2SA C5SA -23(2) 15_566 . . . ? Si1 C11 C12 C13 177.3(4) . . . . ? Si1 C11 C16 C15 -177.5(4) . . . . ? Si1 C11A C12A C13A -169.5(4) . . . . ? Si1 C11A C16A C15A 168.9(4) . . . . ? O1 Si1 O2 Na1 22.1(2) . . . 12_767 ? O1 Si1 O2 Si2 155.7(3) . . . . ? O1 Si1 C11 C12 105.9(4) . . . . ? O1 Si1 C11 C16 -76.7(4) . . . . ? O1 Si1 C11A C12A 77.6(4) . . . . ? O1 Si1 C11A C16A -91.6(4) . . . . ? O1 Na1 Si2 O2 -79.8(3) 15_566 . . . ? O1 Na1 Si2 O3 24.97(15) 15_566 . . . ? O1 Na1 Si2 O4 -123.9(3) 15_566 . . . ? O1 Na1 Si2 C21 130.0(2) 15_566 . . . ? O1 Na1 Si2 C21A 130.2(3) 15_566 . . . ? O1 Na1 Si3 O1 43.6(3) 15_566 . . 6_564 ? O1 Na1 Si3 O3 -57.16(18) 15_566 . . 15_566 ? O1 Na1 Si3 O5 100.5(2) 15_566 . . . ? O1 Na1 Si3 C31 -158.2(3) 15_566 . . . ? O1 Na1 Si3 C31A -162.2(3) 15_566 . . . ? O1 Na1 O4 Cu1 -103.52(16) 15_566 . . . ? O1 Na1 O4 Si2 52.0(2) 15_566 . . . ? O1 Na1 O5 Cu1 48.2(2) 15_566 . . . ? O1 Na1 O5 Si3 -93.9(2) 15_566 . . . ? O1 Na1 O1S C1S -127.9(12) 15_566 . . . ? O1 Na1 O2S C5S 82.6(15) 15_566 . . . ? O1 Na1 O1SA C1SA -31.6(15) 15_566 . . . ? O1 Na1 O2SA C5SA 128.8(10) 15_566 . . . ? O1 Si3 O5 Cu1 21.0(4) 6_564 . . . ? O1 Si3 O5 Na1 143.5(2) 6_564 . . . ? O1 Si3 C31 C32 69.0(4) 6_564 . . . ? O1 Si3 C31 C36 -112.5(4) 6_564 . . . ? O1 Si3 C31A C32A 52.2(5) 6_564 . . . ? O1 Si3 C31A C36A -124.3(4) 6_564 . . . ? Na1 Cu1 O4 Si2 -149.4(4) . . . . ? Na1 Cu1 O5 Si3 130.9(4) . . . . ? Na1 Cu1 O6 Cu1 141.89(11) . . . 6_564 ? Na1 Cu1 O6 Si1 -47.8(4) . . . 6_564 ? Na1 Si1 O1 Si3 -132.6(3) 12_767 . . 6_564 ? Na1 Si1 O2 Si2 133.7(3) 12_767 . . . ? Na1 Si1 C11 C12 47.8(5) 12_767 . . . ? Na1 Si1 C11 C16 -134.8(4) 12_767 . . . ? Na1 Si1 C11A C12A 18.5(6) 12_767 . . . ? Na1 Si1 C11A C16A -150.7(4) 12_767 . . . ? Na1 Si2 O2 Si1 -43.2(4) . . . . ? Na1 Si2 O2 Na1 82.9(3) . . . 12_767 ? Na1 Si2 O3 Si3 -63.8(3) . . . 12_767 ? Na1 Si2 O4 Cu1 144.3(5) . . . . ? Na1 Si2 C21 C22 -160.3(2) . . . . ? Na1 Si2 C21 C26 16.2(3) . . . . ? Na1 Si2 C21A C22A -123.9(5) . . . . ? Na1 Si2 C21A C26A 54.7(5) . . . . ? Na1 Si3 O5 Cu1 -122.5(4) . . . . ? Na1 Si3 C31 C32 -96.1(4) . . . . ? Na1 Si3 C31 C36 82.4(4) . . . . ? Na1 Si3 C31A C32A -109.4(4) . . . . ? Na1 Si3 C31A C36A 74.1(4) . . . . ? Na1 O1S C1S C2S 177.5(11) . . . . ? Na1 O2S C5S C6S -52.8(17) . . . . ? Na1 O1SA C1SA C2SA 104.7(17) . . . . ? Na1 O2SA C5SA C6SA -133.0(12) . . . . ? Si2 Na1 Si3 O1 -38.2(3) . . . 6_564 ? Si2 Na1 Si3 O3 -139.00(16) . . . 15_566 ? Si2 Na1 Si3 O5 18.6(2) . . . . ? Si2 Na1 Si3 C31 120.0(3) . . . . ? Si2 Na1 Si3 C31A 115.9(2) . . . . ? Si2 Na1 O4 Cu1 -155.5(4) . . . . ? Si2 Na1 O5 Cu1 -21.25(13) . . . . ? Si2 Na1 O5 Si3 -163.27(19) . . . . ? Si2 Na1 O1S C1S -66.2(12) . . . . ? Si2 Na1 O2S C5S 141.6(12) . . . . ? Si2 Na1 O1SA C1SA 37.6(15) . . . . ? Si2 Na1 O2SA C5SA -174.8(11) . . . . ? Si2 C21 C22 C23 176.5(4) . . . . ? Si2 C21 C26 C25 -176.4(4) . . . . ? Si2 C21A C22A C23A 178.6(6) . . . . ? Si2 C21A C26A C25A -178.7(6) . . . . ? O2 Si1 O1 Na1 -21.36(19) . . . 12_767 ? O2 Si1 O1 Si3 -154.0(3) . . . 6_564 ? O2 Si1 C11 C12 -8.4(5) . . . . ? O2 Si1 C11 C16 169.0(3) . . . . ? O2 Si1 C11A C12A -38.5(4) . . . . ? O2 Si1 C11A C16A 152.3(4) . . . . ? O2 Na1 Si2 O2 -47.5(3) 15_566 . . . ? O2 Na1 Si2 O3 57.19(18) 15_566 . . . ? O2 Na1 Si2 O4 -91.6(3) 15_566 . . . ? O2 Na1 Si2 C21 162.2(2) 15_566 . . . ? O2 Na1 Si2 C21A 162.4(3) 15_566 . . . ? O2 Na1 Si3 O1 75.0(2) 15_566 . . 6_564 ? O2 Na1 Si3 O3 -25.82(15) 15_566 . . 15_566 ? O2 Na1 Si3 O5 131.8(2) 15_566 . . . ? O2 Na1 Si3 C31 -126.9(3) 15_566 . . . ? O2 Na1 Si3 C31A -130.9(3) 15_566 . . . ? O2 Na1 O4 Cu1 -54.7(2) 15_566 . . . ? O2 Na1 O4 Si2 100.8(3) 15_566 . . . ? O2 Na1 O5 Cu1 96.92(14) 15_566 . . . ? O2 Na1 O5 Si3 -45.1(2) 15_566 . . . ? O2 Na1 O1S C1S 176.3(12) 15_566 . . . ? O2 Na1 O2S C5S -63.6(13) 15_566 . . . ? O2 Na1 O1SA C1SA -85.0(15) 15_566 . . . ? O2 Na1 O2SA C5SA -16.8(13) 15_566 . . . ? O2 Si2 O3 Si3 76.7(4) . . . 12_767 ? O2 Si2 O4 Cu1 -7.5(4) . . . . ? O2 Si2 O4 Na1 -151.8(2) . . . . ? O2 Si2 C21 C22 39.1(3) . . . . ? O2 Si2 C21 C26 -144.5(3) . . . . ? O2 Si2 C21A C22A 75.7(6) . . . . ? O2 Si2 C21A C26A -105.6(5) . . . . ? Si3 Na1 Si2 O2 34.7(3) . . . . ? Si3 Na1 Si2 O3 139.39(16) . . . . ? Si3 Na1 Si2 O4 -9.4(3) . . . . ? Si3 Na1 Si2 C21 -115.6(2) . . . . ? Si3 Na1 Si2 C21A -115.4(3) . . . . ? Si3 Na1 O4 Cu1 15.98(15) . . . . ? Si3 Na1 O4 Si2 171.5(2) . . . . ? Si3 Na1 O5 Cu1 142.0(3) . . . . ? Si3 Na1 O1S C1S 126.6(11) . . . . ? Si3 Na1 O2S C5S -104.8(13) . . . . ? Si3 Na1 O1SA C1SA -162.0(12) . . . . ? Si3 Na1 O2SA C5SA -60.2(11) . . . . ? Si3 C31 C32 C33 178.5(4) . . . . ? Si3 C31 C36 C35 -178.5(5) . . . . ? Si3 C31A C32A C33A -176.4(5) . . . . ? Si3 C31A C36A C35A 176.6(5) . . . . ? O3 Si2 O2 Si1 -139.6(3) . . . . ? O3 Si2 O2 Na1 -13.6(2) . . . 12_767 ? O3 Si2 O4 Cu1 110.5(3) . . . . ? O3 Si2 O4 Na1 -33.8(3) . . . . ? O3 Si2 C21 C22 -73.9(3) . . . . ? O3 Si2 C21 C26 102.6(3) . . . . ? O3 Si2 C21A C22A -38.0(6) . . . . ? O3 Si2 C21A C26A 140.6(5) . . . . ? O3 Si3 O5 Cu1 -98.8(3) 15_566 . . . ? O3 Si3 O5 Na1 23.7(3) 15_566 . . . ? O3 Si3 C31 C32 -178.3(4) 15_566 . . . ? O3 Si3 C31 C36 0.2(4) 15_566 . . . ? O3 Si3 C31A C32A 170.2(4) 15_566 . . . ? O3 Si3 C31A C36A -6.3(4) 15_566 . . . ? O4 Cu1 Na1 Si1 104.55(18) . . . 15_566 ? O4 Cu1 Na1 O1 76.17(19) . . . 15_566 ? O4 Cu1 Na1 Si2 11.29(17) . . . . ? O4 Cu1 Na1 O2 132.9(2) . . . 15_566 ? O4 Cu1 Na1 Si3 -160.97(19) . . . . ? O4 Cu1 Na1 O5 -143.6(2) . . . . ? O4 Cu1 Na1 O1S 52.0(5) . . . . ? O4 Cu1 Na1 O2S -91.9(2) . . . . ? O4 Cu1 Na1 O1SA -6.0(9) . . . . ? O4 Cu1 Na1 O2SA -87.2(3) . . . . ? O4 Cu1 O5 Na1 25.24(17) . . . . ? O4 Cu1 O5 Si3 156.2(3) . . . . ? O4 Cu1 O6 Cu1 33.3(13) . . . 6_564 ? O4 Cu1 O6 Si1 -156.3(11) . . . 6_564 ? O4 Na1 Si2 O2 44.1(4) . . . . ? O4 Na1 Si2 O3 148.8(3) . . . . ? O4 Na1 Si2 C21 -106.2(3) . . . . ? O4 Na1 Si2 C21A -106.0(4) . . . . ? O4 Na1 Si3 O1 -42.0(3) . . . 6_564 ? O4 Na1 Si3 O3 -142.79(18) . . . 15_566 ? O4 Na1 Si3 O5 14.8(2) . . . . ? O4 Na1 Si3 C31 116.2(3) . . . . ? O4 Na1 Si3 C31A 112.1(3) . . . . ? O4 Na1 O5 Cu1 -22.09(15) . . . . ? O4 Na1 O5 Si3 -164.1(2) . . . . ? O4 Na1 O1S C1S -65.9(13) . . . . ? O4 Na1 O2S C5S 163.7(13) . . . . ? O4 Na1 O1SA C1SA 48.4(16) . . . . ? O4 Na1 O2SA C5SA -152.2(11) . . . . ? O4 Si2 O2 Si1 -17.2(4) . . . . ? O4 Si2 O2 Na1 108.8(2) . . . 12_767 ? O4 Si2 O3 Si3 -44.5(4) . . . 12_767 ? O4 Si2 C21 C22 162.1(3) . . . . ? O4 Si2 C21 C26 -21.4(4) . . . . ? O4 Si2 C21A C22A -161.1(5) . . . . ? O4 Si2 C21A C26A 17.5(6) . . . . ? O5 Cu1 Na1 Si1 -111.83(16) . . . 15_566 ? O5 Cu1 Na1 O1 -140.21(19) . . . 15_566 ? O5 Cu1 Na1 Si2 154.91(16) . . . . ? O5 Cu1 Na1 O2 -83.52(17) . . . 15_566 ? O5 Cu1 Na1 Si3 -17.35(15) . . . . ? O5 Cu1 Na1 O4 143.6(2) . . . . ? O5 Cu1 Na1 O1S -164.3(5) . . . . ? O5 Cu1 Na1 O2S 51.8(2) . . . . ? O5 Cu1 Na1 O1SA 137.6(9) . . . . ? O5 Cu1 Na1 O2SA 56.4(3) . . . . ? O5 Cu1 O4 Na1 -27.30(18) . . . . ? O5 Cu1 O4 Si2 -176.7(4) . . . . ? O5 Cu1 O6 Cu1 176.02(16) . . . 6_564 ? O5 Cu1 O6 Si1 -13.6(3) . . . 6_564 ? O5 Na1 Si2 O2 42.2(3) . . . . ? O5 Na1 Si2 O3 146.90(17) . . . . ? O5 Na1 Si2 O4 -1.9(3) . . . . ? O5 Na1 Si2 C21 -108.1(2) . . . . ? O5 Na1 Si2 C21A -107.9(3) . . . . ? O5 Na1 Si3 O1 -56.8(3) . . . 6_564 ? O5 Na1 Si3 O3 -157.6(3) . . . 15_566 ? O5 Na1 Si3 C31 101.3(3) . . . . ? O5 Na1 Si3 C31A 97.3(3) . . . . ? O5 Na1 O4 Cu1 22.42(15) . . . . ? O5 Na1 O4 Si2 177.9(3) . . . . ? O5 Na1 O1S C1S 119.1(13) . . . . ? O5 Na1 O2S C5S -130.0(13) . . . . ? O5 Na1 O1SA C1SA 159.5(11) . . . . ? O5 Na1 O2SA C5SA -84.6(11) . . . . ? O5 Si3 C31 C32 -52.4(4) . . . . ? O5 Si3 C31 C36 126.1(4) . . . . ? O5 Si3 C31A C32A -68.5(5) . . . . ? O5 Si3 C31A C36A 115.0(4) . . . . ? O6 Cu1 Na1 Si1 -65.59(17) . . . 15_566 ? O6 Cu1 Na1 Si1 67.71(17) 6_564 . . 15_566 ? O6 Cu1 Na1 O1 39.3(2) 6_564 . . 15_566 ? O6 Cu1 Na1 O1 -93.97(18) . . . 15_566 ? O6 Cu1 Na1 Si2 -158.85(16) . . . . ? O6 Cu1 Na1 Si2 -25.55(17) 6_564 . . . ? O6 Cu1 Na1 O2 -37.3(2) . . . 15_566 ? O6 Cu1 Na1 O2 96.01(18) 6_564 . . 15_566 ? O6 Cu1 Na1 Si3 162.19(16) 6_564 . . . ? O6 Cu1 Na1 Si3 28.89(17) . . . . ? O6 Cu1 Na1 O4 -170.1(2) . . . . ? O6 Cu1 Na1 O4 -36.8(2) 6_564 . . . ? O6 Cu1 Na1 O5 46.2(2) . . . . ? O6 Cu1 Na1 O5 179.5(2) 6_564 . . . ? O6 Cu1 Na1 O1S -118.1(5) . . . . ? O6 Cu1 Na1 O1S 15.2(5) 6_564 . . . ? O6 Cu1 Na1 O2S 98.0(2) . . . . ? O6 Cu1 Na1 O2S -128.7(2) 6_564 . . . ? O6 Cu1 Na1 O1SA -176.2(9) . . . . ? O6 Cu1 Na1 O1SA -42.9(9) 6_564 . . . ? O6 Cu1 Na1 O2SA 102.7(3) . . . . ? O6 Cu1 Na1 O2SA -124.0(3) 6_564 . . . ? O6 Cu1 O4 Na1 155.22(17) 6_564 . . . ? O6 Cu1 O4 Na1 115.6(12) . . . . ? O6 Cu1 O4 Si2 -33.8(14) . . . . ? O6 Cu1 O4 Si2 5.8(4) 6_564 . . . ? O6 Cu1 O5 Na1 -177.2(13) 6_564 . . . ? O6 Cu1 O5 Na1 -150.25(15) . . . . ? O6 Cu1 O5 Si3 -19.3(3) . . . . ? O6 Cu1 O5 Si3 -46.2(15) 6_564 . . . ? O6 Cu1 O6 Cu1 -7.0(2) 6_564 . . 6_564 ? O6 Cu1 O6 Si1 163.34(19) 6_564 . . 6_564 ? O6 Si1 O1 Na1 96.56(18) 6_564 . . 12_767 ? O6 Si1 O1 Si3 -36.1(4) 6_564 . . 6_564 ? O6 Si1 O2 Na1 -94.74(19) 6_564 . . 12_767 ? O6 Si1 O2 Si2 38.9(4) 6_564 . . . ? O6 Si1 C11 C12 -133.0(4) 6_564 . . . ? O6 Si1 C11 C16 44.4(4) 6_564 . . . ? O6 Si1 C11A C12A -162.0(4) 6_564 . . . ? O6 Si1 C11A C16A 28.8(4) 6_564 . . . ? C11 Si1 O1 Na1 -138.9(2) . . . 12_767 ? C11 Si1 O1 Si3 88.5(4) . . . 6_564 ? C11 Si1 O2 Na1 138.4(2) . . . 12_767 ? C11 Si1 O2 Si2 -87.9(4) . . . . ? C11 Si1 C11A C12A 22(6) . . . . ? C11 Si1 C11A C16A -147(7) . . . . ? C11 C12 C13 C14 0.0 . . . . ? C12 C11 C16 C15 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C11 0.0 . . . . ? C16 C11 C12 C13 0.0 . . . . ? C21 Si2 O2 Si1 106.7(3) . . . . ? C21 Si2 O2 Na1 -127.3(2) . . . 12_767 ? C21 Si2 O3 Si3 -168.2(3) . . . 12_767 ? C21 Si2 O4 Cu1 -129.1(3) . . . . ? C21 Si2 O4 Na1 86.6(3) . . . . ? C21 Si2 C21A C22A 50(12) . . . . ? C21 Si2 C21A C26A -131(12) . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C21 C26 C25 0.0 . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C21 0.0 . . . . ? C26 C21 C22 C23 0.0 . . . . ? C31 Si3 O5 Cu1 139.2(3) . . . . ? C31 Si3 O5 Na1 -98.4(3) . . . . ? C31 Si3 C31A C32A 91.0(19) . . . . ? C31 Si3 C31A C36A -85.5(19) . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C34 C35 C36 C31 0.0 . . . . ? C36 C31 C32 C33 0.0 . . . . ? C11A Si1 O1 Na1 -141.6(3) . . . 12_767 ? C11A Si1 O1 Si3 85.8(4) . . . 6_564 ? C11A Si1 O2 Na1 141.2(2) . . . 12_767 ? C11A Si1 O2 Si2 -85.1(4) . . . . ? C11A Si1 C11 C12 -129(7) . . . . ? C11A Si1 C11 C16 48(6) . . . . ? C11A C12A C13A C14A 0.0 . . . . ? C12A C11A C16A C15A 0.0 . . . . ? C12A C13A C14A C15A 0.0 . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C14A C15A C16A C11A 0.0 . . . . ? C16A C11A C12A C13A 0.0 . . . . ? C21A Si2 O2 Si1 105.9(4) . . . . ? C21A Si2 O2 Na1 -128.1(3) . . . 12_767 ? C21A Si2 O3 Si3 -166.4(4) . . . 12_767 ? C21A Si2 O4 Cu1 -130.1(4) . . . . ? C21A Si2 O4 Na1 85.7(4) . . . . ? C21A Si2 C21 C22 -166(12) . . . . ? C21A Si2 C21 C26 10(12) . . . . ? C21A C22A C23A C24A 0.0 . . . . ? C22A C21A C26A C25A 0.0 . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C26A 0.0 . . . . ? C24A C25A C26A C21A 0.0 . . . . ? C26A C21A C22A C23A 0.0 . . . . ? C31A Si3 O5 Cu1 143.2(3) . . . . ? C31A Si3 O5 Na1 -94.3(3) . . . . ? C31A Si3 C31 C32 -74.4(19) . . . . ? C31A Si3 C31 C36 104(2) . . . . ? C31A C32A C33A C34A 0.0 . . . . ? C32A C31A C36A C35A 0.0 . . . . ? C32A C33A C34A C35A 0.0 . . . . ? C33A C34A C35A C36A 0.0 . . . . ? C34A C35A C36A C31A 0.0 . . . . ? C36A C31A C32A C33A 0.0 . . . . ? O1S Na1 Si2 O2 -136.5(3) . . . . ? O1S Na1 Si2 O3 -31.8(2) . . . . ? O1S Na1 Si2 O4 179.4(3) . . . . ? O1S Na1 Si2 C21 73.2(3) . . . . ? O1S Na1 Si2 C21A 73.4(4) . . . . ? O1S Na1 Si3 O1 127.9(4) . . . 6_564 ? O1S Na1 Si3 O3 27.1(4) . . . 15_566 ? O1S Na1 Si3 O5 -175.3(4) . . . . ? O1S Na1 Si3 C31 -74.0(4) . . . . ? O1S Na1 Si3 C31A -78.0(4) . . . . ? O1S Na1 O4 Cu1 -156.2(3) . . . . ? O1S Na1 O4 Si2 -0.7(4) . . . . ? O1S Na1 O5 Cu1 153.6(9) . . . . ? O1S Na1 O5 Si3 11.6(10) . . . . ? O1S Na1 O2S C5S 34.8(13) . . . . ? O1S Na1 O1SA C1SA -57.0(14) . . . . ? O1S Na1 O2SA C5SA 80.3(11) . . . . ? O1S C1S C2S C3S -162.9(15) . . . . ? C1S C2S C3S C4S 158.9(14) . . . . ? O2S Na1 Si2 O2 112.4(3) . . . . ? O2S Na1 Si2 O3 -142.8(2) . . . . ? O2S Na1 Si2 O4 68.3(3) . . . . ? O2S Na1 Si2 C21 -37.8(2) . . . . ? O2S Na1 Si2 C21A -37.6(3) . . . . ? O2S Na1 Si3 O1 -134.4(3) . . . 6_564 ? O2S Na1 Si3 O3 124.82(19) . . . 15_566 ? O2S Na1 Si3 O5 -77.6(2) . . . . ? O2S Na1 Si3 C31 23.8(3) . . . . ? O2S Na1 Si3 C31A 19.7(3) . . . . ? O2S Na1 O4 Cu1 89.8(2) . . . . ? O2S Na1 O4 Si2 -114.7(3) . . . . ? O2S Na1 O5 Cu1 -123.45(19) . . . . ? O2S Na1 O5 Si3 94.5(2) . . . . ? O2S Na1 O1S C1S 41.0(12) . . . . ? O2S Na1 O1SA C1SA 139.5(15) . . . . ? O2S Na1 O2SA C5SA -46(2) . . . . ? O2S C5S C6S C7S -84.1(10) . . . . ? C5S C6S C7S C8S -173.4(10) . . . . ? O1SA Na1 Si2 O2 -158.9(4) . . . . ? O1SA Na1 Si2 O3 -54.2(3) . . . . ? O1SA Na1 Si2 O4 157.0(4) . . . . ? O1SA Na1 Si2 C21 50.8(4) . . . . ? O1SA Na1 Si2 C21A 51.0(4) . . . . ? O1SA Na1 Si3 O1 163.3(5) . . . 6_564 ? O1SA Na1 Si3 O3 62.5(5) . . . 15_566 ? O1SA Na1 Si3 O5 -139.9(6) . . . . ? O1SA Na1 Si3 C31 -38.6(6) . . . . ? O1SA Na1 Si3 C31A -42.6(6) . . . . ? O1SA Na1 O4 Cu1 177.4(4) . . . . ? O1SA Na1 O4 Si2 -27.1(5) . . . . ? O1SA Na1 O5 Cu1 -144.6(7) . . . . ? O1SA Na1 O5 Si3 73.3(7) . . . . ? O1SA Na1 O1S C1S 23.7(11) . . . . ? O1SA Na1 O2S C5S 41.2(13) . . . . ? O1SA Na1 O2SA C5SA 85.2(11) . . . . ? O1SA C1SA C2SA C3SA -80(3) . . . . ? C1SA C2SA C3SA C4SA -178.3(16) . . . . ? O2SA Na1 Si2 O2 116.4(3) . . . . ? O2SA Na1 Si2 O3 -138.9(3) . . . . ? O2SA Na1 Si2 O4 72.3(3) . . . . ? O2SA Na1 Si2 C21 -33.9(3) . . . . ? O2SA Na1 Si2 C21A -33.7(4) . . . . ? O2SA Na1 Si3 O1 -133.1(3) . . . 6_564 ? O2SA Na1 Si3 O3 126.1(2) . . . 15_566 ? O2SA Na1 Si3 O5 -76.3(3) . . . . ? O2SA Na1 Si3 C31 25.0(3) . . . . ? O2SA Na1 Si3 C31A 21.0(3) . . . . ? O2SA Na1 O4 Cu1 94.6(3) . . . . ? O2SA Na1 O4 Si2 -109.9(3) . . . . ? O2SA Na1 O5 Cu1 -120.1(2) . . . . ? O2SA Na1 O5 Si3 97.8(3) . . . . ? O2SA Na1 O1S C1S 36.8(13) . . . . ? O2SA Na1 O2S C5S 90(3) . . . . ? O2SA Na1 O1SA C1SA 135.8(15) . . . . ? O2SA C5SA C6SA C7SA 32(2) . . . . ? C5SA C6SA C7SA C8SA 177.6(19) . . . . ? _database_code_depnum_ccdc_archive 'CCDC 920381' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_yaai72 _audit_creation_date 2013-08-23 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:54:37, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C48 H54 Cu2 Na2 O18 Si6' _chemical_formula_sum 'C48 H54 Cu2 Na2 O18 Si6' _chemical_formula_weight 1260.51 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Si Si 0.0817 0.0704 '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' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 '-x, y+1/2, -z+1/2' 4 'x+1/2, -y+1/2, -z' 5 '-x, -y, -z' 6 'x-1/2, y, -z-1/2' 7 'x, -y-1/2, z-1/2' 8 '-x-1/2, y-1/2, z' _cell_length_a 19.765(2) _cell_length_b 20.851(2) _cell_length_c 28.856(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11892(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9989 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.63 _cell_measurement_theta_min 2.39 _exptl_absorpt_coefficient_mu 0.916 _exptl_absorpt_correction_T_max 0.8451 _exptl_absorpt_correction_T_min 0.8169 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'APEX2 (Bruker, 2005)' _exptl_crystal_colour 'dark violet' _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 5200 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.1110 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 18324 _diffrn_reflns_theta_full 30.65 _diffrn_reflns_theta_max 30.65 _diffrn_reflns_theta_min 1.41 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX II CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 10441 _reflns_number_total 18324 _reflns_threshold_expression I>2u(I) _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998)' _refine_diff_density_max 1.872 _refine_diff_density_min -1.649 _refine_diff_density_rms 0.236 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 685 _refine_ls_number_reflns 18324 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1181 _refine_ls_R_factor_gt 0.0684 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1573 _refine_ls_wR_factor_ref 0.1700 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _olex2_refinement_description ; 1. Others Fixed Uiso: H2A(0.032) H3A(0.038) H4A(0.033) H5A(0.029) H6A(0.023) H8A(0.04) H9A(0.059) H10A(0.061) H11A(0.054) H12A(0.035) H14A(0.027) H15A(0.036) H16A(0.041) H17A(0.038) H18A(0.03) H20A(0.025) H21A(0.029) H22A(0.031) H23A(0.033) H24A(0.025) H26A(0.038) H27A(0.051) H28A(0.047) H29A(0.044) H30A(0.031) H32A(0.032) H33A(0.044) H34A(0.042) H35A(0.035) H36A(0.028) H1SA(0.037) H1SB(0.037) H2SA(0.046) H2SB(0.046) H3SA(0.039) H3SB(0.039) H4SA(0.03) H4SB(0.03) H5SA(0.044) H5SB(0.044) H6SA(0.04) H6SB(0.04) H7SA(0.043) H7SB(0.043) H8SA(0.04) H8SB(0.04) H9SA(0.041) H9SB(0.041) H10B(0.031) H10C(0.031) H11B(0.03) H11C(0.03) H12B(0.035) H12C(0.035) Fixed X: H2A(0.2493) H3A(0.3483) H4A(0.4356) H5A(0.4251) H6A(0.3273) H8A(0.3345) H9A(0.4313) H10A(0.4241) H11A(0.3203) H12A(0.2222) H14A(0.1513) H15A(0.2035) H16A(0.2545) H17A(0.2508) H18A(0.195) H20A(-0.1215) H21A(-0.1249) H22A(-0.0933) H23A(-0.0625) H24A(-0.0576) H26A(0.1156) H27A(0.1769) H28A(0.1422) H29A(0.0404) H30A(-0.0245) H32A(0.0306) H33A(0.0699) H34A(0.0759) H35A(0.0361) H36A(-0.0036) H1SA(0.1173) H1SB(0.1436) H2SA(0.0552) H2SB(0.0981) H3SA(-0.0773) H3SB(-0.0495) H4SA(-0.0326) H4SB(0.0098) H5SA(-0.2402) H5SB(- 0.2957) H6SA(-0.3458) H6SB(-0.3441) H7SA(-0.2122) H7SB(-0.2678) H8SA(-0.1627) H8SB(-0.1587) H9SA(-0.29) H9SB(-0.283) H10B(-0.3761) H10C(-0.3279) H11B(- 0.2439) H11C(-0.2367) H12B(-0.1988) H12C(-0.151) Fixed Y: H2A(0.4969) H3A(0.4602) H4A(0.4174) H5A(0.4131) H6A(0.4504) H8A(0.5581) H9A(0.5198) H10A(0.4387) H11A(0.3983) H12A(0.4365) H14A(0.7392) H15A(0.7661) H16A(0.6873) H17A(0.5799) H18A(0.5518) H20A(0.4808) H21A(0.454) H22A(0.3511) H23A(0.2744) H24A(0.3025) H26A(0.3333) H27A(0.2569) H28A(0.1506) H29A(0.1219) H30A(0.1987) H32A(0.1737) H33A(0.0766) H34A(0.0608) H35A(0.1391) H36A(0.2361) H1SA(0.3962) H1SB(0.353) H2SA(0.28) H2SB(0.2877) H3SA(0.3765) H3SB(0.3334) H4SA(0.4418) H4SB(0.4505) H5SA(0.3478) H5SB(0.3595) H6SA(0.2595) H6SB(0.3021) H7SA(0.1632) H7SB(0.1767) H8SA(0.2198) H8SB(0.2619) H9SA(0.3248) H9SB(0.2757) H10B(0.2458) H10C(0.2411) H11B(0.1595) H11C(0.1103) H12B(0.1934) H12C(0.1889) Fixed Z: H2A(1.1671) H3A(1.2027) H4A(1.1582) H5A(1.0784) H6A(1.0424) H8A(0.9753) H9A(0.9392) H10A(0.8835) H11A(0.8632) H12A(0.8978) H14A(0.8628) H15A(0.7929) H16A(0.7479) H17A(0.7713) H18A(0.8393) H20A(0.7928) H21A(0.7146) H22A(0.6909) H23A(0.7458) H24A(0.8241) H26A(0.8851) H27A(0.8447) H28A(0.8432) H29A(0.8776) H30A(0.9158) H32A(0.9984) H33A(1.0281) H34A(1.1084) H35A(1.1578) H36A(1.1288) H1SA(1.243) H1SB(1.2007) H2SA(1.2127) H2SB(1.2595) H3SA(1.2473) H3SB(1.2054) H4SA(1.1888) H4SB(1.2357) H5SA(0.8546) H5SB(0.8942) H6SA(0.878) H6SB(0.8318) H7SA(0.8491) H7SB(0.8884) H8SA(0.9119) H8SB(0.8655) H9SA(1.0212) H9SB(1.0636) H10B(1.0169) H10C(0.9724) H11B(0.9691) H11C(1.0115) H12B(1.0601) H12C(1.0154) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.09926(2) 0.40679(2) 1.008538(16) 0.01295(10) Uani 1 1 d . . . Cu2 Cu 0.05346(2) 0.47639(2) 0.923625(16) 0.01272(10) Uani 1 1 d . . . Si1 Si 0.19374(5) 0.49813(5) 1.07333(4) 0.0129(2) Uani 1 1 d . . . Si2 Si 0.19003(5) 0.52767(5) 0.97209(4) 0.01223(19) Uani 1 1 d . . . Si3 Si 0.11695(5) 0.61772(5) 0.91041(4) 0.0127(2) Uani 1 1 d . . . Si4 Si -0.08444(5) 0.42133(5) 0.87847(4) 0.0132(2) Uani 1 1 d . . . Si5 Si -0.00767(5) 0.33409(5) 0.94087(4) 0.0129(2) Uani 1 1 d . . . Si6 Si -0.01144(5) 0.29959(5) 1.04094(4) 0.0129(2) Uani 1 1 d . . . Na1 Na 0.05087(8) 0.41966(7) 1.10815(5) 0.0162(3) Uani 1 1 d . . . Na2 Na -0.16282(8) 0.34244(8) 0.97139(6) 0.0199(3) Uani 1 1 d . . . O1 O 0.14815(13) 0.43809(12) 1.06163(9) 0.0155(5) Uani 1 1 d . . . O2 O 0.15857(13) 0.54834(13) 1.10926(9) 0.0164(5) Uani 1 1 d . . . O3 O 0.20933(13) 0.54135(12) 1.02631(9) 0.0148(5) Uani 1 1 d . . . O4 O 0.12978(12) 0.47687(12) 0.96698(9) 0.0149(5) Uani 1 1 d . . . O5 O 0.16759(13) 0.59874(12) 0.95386(9) 0.0142(5) Uani 1 1 d . . . O6 O 0.06879(13) 0.55926(12) 0.89857(9) 0.0147(5) Uani 1 1 d . . . O7 O -0.02532(13) 0.47143(12) 0.88598(9) 0.0151(5) Uani 1 1 d . . . O8 O -0.07542(13) 0.35848(12) 0.91288(9) 0.0154(5) Uani 1 1 d . . . O9 O 0.03981(13) 0.39371(12) 0.95400(9) 0.0164(5) Uani 1 1 d . . . O10 O -0.03892(13) 0.29891(13) 0.98677(9) 0.0161(5) Uani 1 1 d . . . O11 O 0.04971(13) 0.34801(12) 1.04682(9) 0.0149(5) Uani 1 1 d . . . O12 O -0.07613(13) 0.31849(12) 1.07315(9) 0.0160(5) Uani 1 1 d . . . C1 C 0.27617(19) 0.47645(18) 1.10101(14) 0.0167(7) Uani 1 1 d . . . C2 C 0.2845(2) 0.4796(2) 1.14854(15) 0.0266(9) Uani 1 1 d . . . H2A H 0.2493 0.4969 1.1671 0.032 Uiso 1 1 calc R . . C3 C 0.3438(2) 0.4578(2) 1.16998(16) 0.0313(11) Uani 1 1 d . . . H3A H 0.3483 0.4602 1.2027 0.038 Uiso 1 1 calc R . . C4 C 0.3956(2) 0.4327(2) 1.14368(17) 0.0275(10) Uani 1 1 d . . . H4A H 0.4356 0.4174 1.1582 0.033 Uiso 1 1 calc R . . C5 C 0.3892(2) 0.4300(2) 1.09659(16) 0.0240(9) Uani 1 1 d . . . H5A H 0.4251 0.4131 1.0784 0.029 Uiso 1 1 calc R . . C6 C 0.3306(2) 0.45197(19) 1.07522(15) 0.0195(8) Uani 1 1 d . . . H6A H 0.3273 0.4504 1.0424 0.023 Uiso 1 1 calc R . . C7 C 0.26694(19) 0.50067(18) 0.94098(14) 0.0175(8) Uani 1 1 d . . . C8 C 0.3308(2) 0.5254(3) 0.95255(18) 0.0337(11) Uani 1 1 d . . . H8A H 0.3345 0.5581 0.9753 0.040 Uiso 1 1 calc R . . C9 C 0.3884(3) 0.5026(3) 0.9311(2) 0.0492(15) Uani 1 1 d . . . H9A H 0.4313 0.5198 0.9392 0.059 Uiso 1 1 calc R . . C10 C 0.3842(3) 0.4546(3) 0.8978(2) 0.0509(16) Uani 1 1 d . . . H10A H 0.4241 0.4387 0.8835 0.061 Uiso 1 1 calc R . . C11 C 0.3233(3) 0.4309(3) 0.88607(19) 0.0452(14) Uani 1 1 d . . . H11A H 0.3203 0.3983 0.8632 0.054 Uiso 1 1 calc R . . C12 C 0.2647(2) 0.4535(2) 0.90697(16) 0.0289(10) Uani 1 1 d . . . H12A H 0.2222 0.4365 0.8978 0.035 Uiso 1 1 calc R . . C13 C 0.16669(19) 0.64207(19) 0.85863(13) 0.0165(7) Uani 1 1 d . . . C14 C 0.1706(2) 0.7065(2) 0.84414(15) 0.0224(8) Uani 1 1 d . . . H14A H 0.1513 0.7392 0.8628 0.027 Uiso 1 1 calc R . . C15 C 0.2024(2) 0.7226(2) 0.80272(16) 0.0300(10) Uani 1 1 d . . . H15A H 0.2035 0.7661 0.7929 0.036 Uiso 1 1 calc R . . C16 C 0.2322(2) 0.6759(3) 0.77593(16) 0.0340(12) Uani 1 1 d . . . H16A H 0.2545 0.6873 0.7479 0.041 Uiso 1 1 calc R . . C17 C 0.2299(2) 0.6121(3) 0.78974(16) 0.0315(11) Uani 1 1 d . . . H17A H 0.2508 0.5799 0.7713 0.038 Uiso 1 1 calc R . . C18 C 0.1970(2) 0.5956(2) 0.83035(15) 0.0252(9) Uani 1 1 d . . . H18A H 0.1950 0.5518 0.8393 0.030 Uiso 1 1 calc R . . C19 C -0.08975(18) 0.39460(18) 0.81698(13) 0.0147(7) Uani 1 1 d . . . C20 C -0.1092(2) 0.4387(2) 0.78350(14) 0.0206(8) Uani 1 1 d . . . H20A H -0.1215 0.4808 0.7928 0.025 Uiso 1 1 calc R . . C21 C -0.1111(2) 0.4230(2) 0.73682(15) 0.0242(9) Uani 1 1 d . . . H21A H -0.1249 0.4540 0.7146 0.029 Uiso 1 1 calc R . . C22 C -0.0928(2) 0.3619(2) 0.72286(15) 0.0260(9) Uani 1 1 d . . . H22A H -0.0933 0.3511 0.6909 0.031 Uiso 1 1 calc R . . C23 C -0.0739(2) 0.3167(2) 0.75523(15) 0.0274(10) Uani 1 1 d . . . H23A H -0.0625 0.2744 0.7458 0.033 Uiso 1 1 calc R . . C24 C -0.0717(2) 0.3335(2) 0.80201(15) 0.0212(8) Uani 1 1 d . . . H24A H -0.0576 0.3025 0.8241 0.025 Uiso 1 1 calc R . . C25 C 0.0390(2) 0.27379(19) 0.90632(14) 0.0177(8) Uani 1 1 d . . . C26 C 0.0997(2) 0.2903(2) 0.88388(17) 0.0319(10) Uani 1 1 d . . . H26A H 0.1156 0.3333 0.8851 0.038 Uiso 1 1 calc R . . C27 C 0.1365(3) 0.2448(3) 0.86014(19) 0.0423(13) Uani 1 1 d . . . H27A H 0.1769 0.2569 0.8447 0.051 Uiso 1 1 calc R . . C28 C 0.1155(3) 0.1820(3) 0.85854(18) 0.0392(13) Uani 1 1 d . . . H28A H 0.1422 0.1506 0.8432 0.047 Uiso 1 1 calc R . . C29 C 0.0557(3) 0.1650(2) 0.87915(18) 0.0367(12) Uani 1 1 d . . . H29A H 0.0404 0.1219 0.8776 0.044 Uiso 1 1 calc R . . C30 C 0.0175(2) 0.2108(2) 0.90233(16) 0.0260(9) Uani 1 1 d . . . H30A H -0.0245 0.1987 0.9158 0.031 Uiso 1 1 calc R . . C31 C 0.01071(19) 0.21655(17) 1.06003(14) 0.0166(7) Uani 1 1 d . . . C32 C 0.0321(2) 0.1675(2) 1.03099(17) 0.0265(9) Uani 1 1 d . . . H32A H 0.0306 0.1737 0.9984 0.032 Uiso 1 1 calc R . . C33 C 0.0557(2) 0.1095(2) 1.0487(2) 0.0368(12) Uani 1 1 d . . . H33A H 0.0699 0.0766 1.0281 0.044 Uiso 1 1 calc R . . C34 C 0.0583(2) 0.0997(2) 1.0962(2) 0.0347(12) Uani 1 1 d . . . H34A H 0.0759 0.0608 1.1084 0.042 Uiso 1 1 calc R . . C35 C 0.0357(2) 0.1462(2) 1.12526(17) 0.0294(10) Uani 1 1 d . . . H35A H 0.0361 0.1391 1.1578 0.035 Uiso 1 1 calc R . . C36 C 0.0121(2) 0.2041(2) 1.10785(15) 0.0237(9) Uani 1 1 d . . . H36A H -0.0036 0.2361 1.1288 0.028 Uiso 1 1 calc R . . O1S O 0.05887(16) 0.40118(16) 1.18682(10) 0.0271(7) Uani 1 1 d . . . O2S O 0.00718(19) 0.32948(17) 1.26207(12) 0.0380(8) Uani 1 1 d . . . O3S O -0.22625(15) 0.29355(15) 0.91100(11) 0.0277(7) Uani 1 1 d . . . O4S O -0.27876(16) 0.23091(16) 0.83204(11) 0.0320(7) Uani 1 1 d . . . O5S O -0.21169(15) 0.26486(15) 1.01529(12) 0.0302(7) Uani 1 1 d . . . O6S O -0.31480(14) 0.17014(13) 1.01756(10) 0.0216(6) Uani 1 1 d . . . C1S C 0.1028(2) 0.3673(2) 1.21772(16) 0.0308(10) Uani 1 1 d . . . H1SA H 0.1173 0.3962 1.2430 0.037 Uiso 1 1 calc R . . H1SB H 0.1436 0.3530 1.2007 0.037 Uiso 1 1 calc R . . C2S C 0.0674(3) 0.3102(2) 1.23783(19) 0.0382(12) Uani 1 1 d . . . H2SA H 0.0552 0.2800 1.2127 0.046 Uiso 1 1 calc R . . H2SB H 0.0981 0.2877 1.2595 0.046 Uiso 1 1 calc R . . C3S C -0.0359(2) 0.3627(2) 1.23076(17) 0.0329(11) Uani 1 1 d . . . H3SA H -0.0773 0.3765 1.2473 0.039 Uiso 1 1 calc R . . H3SB H -0.0495 0.3334 1.2054 0.039 Uiso 1 1 calc R . . C4S C -0.0016(2) 0.4200(2) 1.21065(15) 0.0250(9) Uani 1 1 d . . . H4SA H -0.0326 0.4418 1.1888 0.030 Uiso 1 1 calc R . . H4SB H 0.0098 0.4505 1.2357 0.030 Uiso 1 1 calc R . . C5S C -0.2687(3) 0.3263(2) 0.87810(19) 0.0368(12) Uani 1 1 d . . . H5SA H -0.2402 0.3478 0.8546 0.044 Uiso 1 1 calc R . . H5SB H -0.2957 0.3595 0.8942 0.044 Uiso 1 1 calc R . . C6S C -0.3156(2) 0.2791(2) 0.85460(18) 0.0335(11) Uani 1 1 d . . . H6SA H -0.3458 0.2595 0.8780 0.040 Uiso 1 1 calc R . . H6SB H -0.3441 0.3021 0.8318 0.040 Uiso 1 1 calc R . . C7S C -0.2383(3) 0.1973(2) 0.86498(19) 0.0361(11) Uani 1 1 d . . . H7SA H -0.2122 0.1632 0.8491 0.043 Uiso 1 1 calc R . . H7SB H -0.2678 0.1767 0.8884 0.043 Uiso 1 1 calc R . . C8S C -0.1900(2) 0.2434(2) 0.88873(18) 0.0331(11) Uani 1 1 d . . . H8SA H -0.1627 0.2198 0.9119 0.040 Uiso 1 1 calc R . . H8SB H -0.1587 0.2619 0.8655 0.040 Uiso 1 1 calc R . . C9S C -0.2793(2) 0.2799(2) 1.0296(2) 0.0344(11) Uani 1 1 d . . . H9SA H -0.2900 0.3248 1.0212 0.041 Uiso 1 1 calc R . . H9SB H -0.2830 0.2757 1.0636 0.041 Uiso 1 1 calc R . . C10S C -0.3298(2) 0.2352(2) 1.00640(17) 0.0259(9) Uani 1 1 d . . . H10B H -0.3761 0.2458 1.0169 0.031 Uiso 1 1 calc R . . H10C H -0.3279 0.2411 0.9724 0.031 Uiso 1 1 calc R . . C11S C -0.2474(2) 0.1552(2) 1.00317(16) 0.0246(9) Uani 1 1 d . . . H11B H -0.2439 0.1595 0.9691 0.030 Uiso 1 1 calc R . . H11C H -0.2367 0.1103 1.0115 0.030 Uiso 1 1 calc R . . C12S C -0.1972(2) 0.1995(2) 1.02605(18) 0.0294(10) Uani 1 1 d . . . H12B H -0.1988 0.1934 1.0601 0.035 Uiso 1 1 calc R . . H12C H -0.1510 0.1889 1.0154 0.035 Uiso 1 1 calc R . . 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 Cu1 0.0113(2) 0.00997(19) 0.0176(2) 0.00080(17) -0.00113(17) -0.00169(16) Cu2 0.0100(2) 0.00969(19) 0.0185(2) 0.00119(17) -0.00153(16) -0.00137(16) Si1 0.0104(5) 0.0106(4) 0.0177(5) 0.0005(4) -0.0013(4) 0.0006(4) Si2 0.0090(4) 0.0099(4) 0.0178(5) 0.0002(4) -0.0003(4) -0.0004(4) Si3 0.0094(5) 0.0099(4) 0.0189(5) 0.0015(4) 0.0005(4) -0.0006(4) Si4 0.0117(5) 0.0096(4) 0.0183(5) -0.0005(4) -0.0011(4) 0.0001(4) Si5 0.0106(5) 0.0086(4) 0.0195(5) 0.0003(4) -0.0009(4) -0.0018(4) Si6 0.0110(5) 0.0084(4) 0.0192(5) 0.0012(4) 0.0003(4) -0.0001(4) Na1 0.0138(7) 0.0122(7) 0.0227(8) -0.0014(6) 0.0005(6) 0.0014(6) Na2 0.0158(8) 0.0160(8) 0.0279(9) -0.0038(7) 0.0015(6) -0.0036(6) O1 0.0132(13) 0.0124(12) 0.0208(13) 0.0011(10) -0.0028(10) -0.0012(10) O2 0.0134(13) 0.0133(12) 0.0226(14) -0.0052(11) -0.0017(10) 0.0016(10) O3 0.0129(13) 0.0109(12) 0.0206(13) 0.0007(10) 0.0000(10) -0.0024(10) O4 0.0103(12) 0.0112(12) 0.0231(14) 0.0008(11) -0.0031(10) -0.0008(10) O5 0.0113(12) 0.0106(12) 0.0206(13) -0.0012(10) -0.0016(10) -0.0017(10) O6 0.0136(13) 0.0090(12) 0.0216(14) 0.0015(10) 0.0001(10) 0.0001(10) O7 0.0136(13) 0.0094(12) 0.0224(13) -0.0010(10) -0.0039(10) -0.0008(10) O8 0.0128(13) 0.0112(12) 0.0222(14) 0.0015(11) -0.0031(10) -0.0024(10) O9 0.0172(14) 0.0133(13) 0.0188(13) 0.0016(10) -0.0020(10) -0.0001(10) O10 0.0131(13) 0.0148(13) 0.0205(14) 0.0011(11) 0.0004(10) -0.0022(10) O11 0.0134(13) 0.0124(12) 0.0188(13) 0.0006(10) 0.0002(10) -0.0030(10) O12 0.0121(12) 0.0103(12) 0.0256(14) 0.0017(11) 0.0012(11) -0.0013(10) C1 0.0138(18) 0.0108(16) 0.026(2) 0.0034(15) -0.0035(14) -0.0015(14) C2 0.021(2) 0.031(2) 0.028(2) -0.0006(19) -0.0036(17) 0.0061(18) C3 0.028(2) 0.037(3) 0.029(2) 0.006(2) -0.0126(19) 0.006(2) C4 0.014(2) 0.023(2) 0.046(3) 0.005(2) -0.0080(18) 0.0086(17) C5 0.0115(19) 0.0189(19) 0.042(3) -0.0013(18) 0.0006(17) 0.0030(15) C6 0.0153(18) 0.0167(18) 0.027(2) 0.0015(16) -0.0014(15) 0.0002(15) C7 0.0146(18) 0.0135(16) 0.024(2) 0.0027(15) 0.0024(15) 0.0027(14) C8 0.014(2) 0.039(3) 0.048(3) -0.002(2) 0.0036(19) -0.0001(19) C9 0.020(2) 0.070(4) 0.058(4) -0.002(3) 0.007(2) 0.008(3) C10 0.032(3) 0.074(4) 0.047(3) -0.001(3) 0.018(2) 0.023(3) C11 0.049(4) 0.049(3) 0.037(3) -0.008(3) 0.011(2) 0.021(3) C12 0.026(2) 0.027(2) 0.033(2) -0.0042(19) 0.0024(18) 0.0054(19) C13 0.0101(17) 0.0173(18) 0.0222(19) 0.0024(15) -0.0025(14) -0.0018(14) C14 0.019(2) 0.020(2) 0.028(2) 0.0051(17) 0.0010(16) -0.0006(16) C15 0.019(2) 0.035(3) 0.036(3) 0.019(2) -0.0027(18) -0.0055(19) C16 0.020(2) 0.059(3) 0.024(2) 0.011(2) 0.0025(17) -0.011(2) C17 0.025(2) 0.044(3) 0.026(2) -0.003(2) 0.0057(18) 0.003(2) C18 0.021(2) 0.026(2) 0.028(2) 0.0034(18) 0.0023(17) 0.0003(18) C19 0.0118(17) 0.0137(17) 0.0186(18) -0.0018(14) -0.0008(13) -0.0019(13) C20 0.020(2) 0.0193(19) 0.023(2) -0.0007(16) -0.0024(15) 0.0002(16) C21 0.023(2) 0.025(2) 0.024(2) 0.0008(17) -0.0034(16) 0.0002(17) C22 0.021(2) 0.035(2) 0.021(2) -0.0062(18) -0.0025(16) 0.0007(19) C23 0.027(2) 0.027(2) 0.028(2) -0.0087(19) -0.0002(18) 0.0037(18) C24 0.019(2) 0.0161(19) 0.028(2) -0.0002(16) -0.0024(16) 0.0028(15) C25 0.0156(19) 0.0156(18) 0.0219(19) 0.0004(15) -0.0036(14) -0.0021(14) C26 0.024(2) 0.034(3) 0.038(3) -0.002(2) 0.0073(19) 0.000(2) C27 0.022(3) 0.061(4) 0.045(3) -0.006(3) 0.013(2) 0.005(2) C28 0.032(3) 0.043(3) 0.042(3) -0.019(2) 0.001(2) 0.017(2) C29 0.036(3) 0.027(2) 0.047(3) -0.014(2) -0.006(2) 0.010(2) C30 0.023(2) 0.018(2) 0.037(2) -0.0082(18) -0.0006(18) 0.0007(17) C31 0.0093(16) 0.0103(16) 0.030(2) 0.0017(15) 0.0016(15) 0.0000(13) C32 0.028(2) 0.0153(19) 0.036(2) -0.0008(18) 0.0071(18) -0.0005(17) C33 0.030(3) 0.016(2) 0.065(4) -0.002(2) 0.019(2) 0.0054(18) C34 0.020(2) 0.018(2) 0.066(3) 0.017(2) 0.004(2) 0.0048(18) C35 0.025(2) 0.021(2) 0.042(3) 0.013(2) -0.0054(19) -0.0049(18) C36 0.021(2) 0.0179(19) 0.032(2) 0.0035(17) -0.0037(17) -0.0006(16) O1S 0.0261(17) 0.0298(17) 0.0254(15) 0.0053(13) 0.0012(12) 0.0087(14) O2S 0.041(2) 0.036(2) 0.0369(19) 0.0113(16) -0.0080(16) -0.0101(17) O3S 0.0238(16) 0.0255(16) 0.0338(17) -0.0063(13) -0.0051(13) 0.0011(13) O4S 0.0248(17) 0.0355(19) 0.0357(18) -0.0117(15) -0.0051(13) 0.0001(14) O5S 0.0164(15) 0.0231(16) 0.051(2) 0.0037(15) 0.0019(14) -0.0039(12) O6S 0.0178(14) 0.0149(13) 0.0319(16) -0.0002(12) 0.0032(12) -0.0029(11) C1S 0.028(2) 0.034(3) 0.030(2) 0.003(2) -0.0061(19) 0.014(2) C2S 0.048(3) 0.022(2) 0.044(3) 0.006(2) -0.015(2) 0.008(2) C3S 0.028(2) 0.038(3) 0.033(3) 0.003(2) -0.0049(19) -0.005(2) C4S 0.026(2) 0.023(2) 0.026(2) -0.0006(17) -0.0001(17) 0.0068(17) C5S 0.033(3) 0.023(2) 0.054(3) -0.007(2) -0.013(2) 0.001(2) C6S 0.024(2) 0.034(3) 0.042(3) -0.007(2) -0.009(2) -0.001(2) C7S 0.033(3) 0.025(2) 0.050(3) -0.011(2) -0.006(2) 0.000(2) C8S 0.023(2) 0.030(2) 0.046(3) -0.010(2) -0.004(2) 0.0038(19) C9S 0.024(2) 0.017(2) 0.062(3) -0.004(2) 0.009(2) -0.0061(18) C10S 0.017(2) 0.0182(19) 0.042(3) -0.0003(19) 0.0049(18) -0.0011(16) C11S 0.017(2) 0.0176(18) 0.039(2) -0.0004(18) 0.0035(18) -0.0003(15) C12S 0.018(2) 0.022(2) 0.048(3) 0.000(2) -0.0054(19) -0.0033(17) _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 Cu1 Cu2 2.9882(7) . ? Cu1 Na1 3.0411(16) . ? Cu1 O1 1.925(3) . ? Cu1 O4 1.984(3) . ? Cu1 O9 1.983(3) . ? Cu1 O11 1.919(3) . ? Cu2 Na1 3.1291(16) 5_567 ? Cu2 O4 1.960(3) . ? Cu2 O6 1.897(3) . ? Cu2 O7 1.901(3) . ? Cu2 O9 1.953(3) . ? Si1 Na1 3.4146(18) . ? Si1 O1 1.579(3) . ? Si1 O2 1.629(3) . ? Si1 O3 1.658(3) . ? Si1 C1 1.870(4) . ? Si2 Na2 3.2069(19) 5_567 ? Si2 O3 1.635(3) . ? Si2 O4 1.601(3) . ? Si2 O5 1.634(3) . ? Si2 C7 1.853(4) . ? Si3 Na1 3.4492(19) 5_567 ? Si3 O5 1.653(3) . ? Si3 O6 1.584(3) . ? Si3 O12 1.626(3) 5_567 ? Si3 C13 1.859(4) . ? Si4 Na1 3.4033(18) 5_567 ? Si4 O2 1.635(3) 5_567 ? Si4 O7 1.582(3) . ? Si4 O8 1.654(3) . ? Si4 C19 1.863(4) . ? Si5 Na2 3.1953(19) . ? Si5 O8 1.644(3) . ? Si5 O9 1.603(3) . ? Si5 O10 1.635(3) . ? Si5 C25 1.851(4) . ? Si6 Na1 3.3979(18) . ? Si6 O10 1.655(3) . ? Si6 O11 1.584(3) . ? Si6 O12 1.629(3) . ? Si6 C31 1.869(4) . ? Na1 Cu2 3.1291(16) 5_567 ? Na1 Si3 3.4492(19) 5_567 ? Na1 Si4 3.4033(18) 5_567 ? Na1 O1 2.376(3) . ? Na1 O6 2.413(3) 5_567 ? Na1 O7 2.333(3) 5_567 ? Na1 O11 2.316(3) . ? Na1 O1S 2.308(3) . ? Na2 Si2 3.2069(19) 5_567 ? Na2 O3 2.593(3) 5_567 ? Na2 O5 2.483(3) 5_567 ? Na2 O8 2.439(3) . ? Na2 O10 2.649(3) . ? Na2 O3S 2.376(3) . ? Na2 O5S 2.270(3) . ? O2 Si4 1.635(3) 5_567 ? O3 Na2 2.593(3) 5_567 ? O5 Na2 2.483(3) 5_567 ? O6 Na1 2.413(3) 5_567 ? O7 Na1 2.333(3) 5_567 ? O12 Si3 1.626(3) 5_567 ? C1 C2 1.383(6) . ? C1 C6 1.404(6) . ? C2 H2A 0.9500 . ? C2 C3 1.400(6) . ? C3 H3A 0.9500 . ? C3 C4 1.377(7) . ? C4 H4A 0.9500 . ? C4 C5 1.366(7) . ? C5 H5A 0.9500 . ? C5 C6 1.390(6) . ? C6 H6A 0.9500 . ? C7 C8 1.404(6) . ? C7 C12 1.389(6) . ? C8 H8A 0.9500 . ? C8 C9 1.379(7) . ? C9 H9A 0.9500 . ? C9 C10 1.389(9) . ? C10 H10A 0.9500 . ? C10 C11 1.345(9) . ? C11 H11A 0.9500 . ? C11 C12 1.389(7) . ? C12 H12A 0.9500 . ? C13 C14 1.408(5) . ? C13 C18 1.401(6) . ? C14 H14A 0.9500 . ? C14 C15 1.391(6) . ? C15 H15A 0.9500 . ? C15 C16 1.376(7) . ? C16 H16A 0.9500 . ? C16 C17 1.390(7) . ? C17 H17A 0.9500 . ? C17 C18 1.383(6) . ? C18 H18A 0.9500 . ? C19 C20 1.388(5) . ? C19 C24 1.392(5) . ? C20 H20A 0.9500 . ? C20 C21 1.387(6) . ? C21 H21A 0.9500 . ? C21 C22 1.384(6) . ? C22 H22A 0.9500 . ? C22 C23 1.379(6) . ? C23 H23A 0.9500 . ? C23 C24 1.395(6) . ? C24 H24A 0.9500 . ? C25 C26 1.406(6) . ? C25 C30 1.385(6) . ? C26 H26A 0.9500 . ? C26 C27 1.378(7) . ? C27 H27A 0.9500 . ? C27 C28 1.373(8) . ? C28 H28A 0.9500 . ? C28 C29 1.369(8) . ? C29 H29A 0.9500 . ? C29 C30 1.390(6) . ? C30 H30A 0.9500 . ? C31 C32 1.387(6) . ? C31 C36 1.404(6) . ? C32 H32A 0.9500 . ? C32 C33 1.393(6) . ? C33 H33A 0.9500 . ? C33 C34 1.389(8) . ? C34 H34A 0.9500 . ? C34 C35 1.356(7) . ? C35 H35A 0.9500 . ? C35 C36 1.389(6) . ? C36 H36A 0.9500 . ? O1S C1S 1.431(5) . ? O1S C4S 1.434(5) . ? O2S C2S 1.437(7) . ? O2S C3S 1.421(6) . ? O3S C5S 1.439(6) . ? O3S C8S 1.421(5) . ? O4S C6S 1.402(6) . ? O4S C7S 1.427(6) . ? O5S C9S 1.434(5) . ? O5S C12S 1.426(5) . ? O6S C10S 1.425(5) . ? O6S C11S 1.430(5) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C1S C2S 1.497(7) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C3S C4S 1.490(6) . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C5S C6S 1.512(6) . ? C6S H6SA 0.9900 . ? C6S H6SB 0.9900 . ? C7S H7SA 0.9900 . ? C7S H7SB 0.9900 . ? C7S C8S 1.518(6) . ? C8S H8SA 0.9900 . ? C8S H8SB 0.9900 . ? C9S H9SA 0.9900 . ? C9S H9SB 0.9900 . ? C9S C10S 1.520(6) . ? C10S H10B 0.9900 . ? C10S H10C 0.9900 . ? C11S H11B 0.9900 . ? C11S H11C 0.9900 . ? C11S C12S 1.508(6) . ? C12S H12B 0.9900 . ? C12S H12C 0.9900 . ? 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 Cu2 Cu1 Na1 129.56(3) . . ? O1 Cu1 Cu2 129.78(8) . . ? O1 Cu1 Na1 51.38(8) . . ? O1 Cu1 O4 94.52(11) . . ? O1 Cu1 O9 167.31(11) . . ? O4 Cu1 Cu2 40.44(7) . . ? O4 Cu1 Na1 127.00(8) . . ? O9 Cu1 Cu2 40.22(8) . . ? O9 Cu1 Na1 125.16(9) . . ? O9 Cu1 O4 78.57(11) . . ? O11 Cu1 Cu2 128.88(8) . . ? O11 Cu1 Na1 49.59(8) . . ? O11 Cu1 O1 90.84(11) . . ? O11 Cu1 O4 166.78(11) . . ? O11 Cu1 O9 93.82(11) . . ? Cu1 Cu2 Na1 140.92(3) . 5_567 ? O4 Cu2 Cu1 41.05(8) . . ? O4 Cu2 Na1 133.69(8) . 5_567 ? O6 Cu2 Cu1 134.93(8) . . ? O6 Cu2 Na1 50.41(8) . 5_567 ? O6 Cu2 O4 96.64(11) . . ? O6 Cu2 O7 87.86(11) . . ? O6 Cu2 O9 175.61(11) . . ? O7 Cu2 Cu1 133.64(8) . . ? O7 Cu2 Na1 47.98(8) . 5_567 ? O7 Cu2 O4 174.46(11) . . ? O7 Cu2 O9 95.47(11) . . ? O9 Cu2 Cu1 40.98(8) . . ? O9 Cu2 Na1 130.70(9) . 5_567 ? O9 Cu2 O4 79.88(11) . . ? O1 Si1 O2 113.71(15) . . ? O1 Si1 O3 111.23(14) . . ? O1 Si1 C1 113.39(16) . . ? O2 Si1 Na1 76.58(10) . . ? O2 Si1 O3 104.53(14) . . ? O2 Si1 C1 104.79(16) . . ? O3 Si1 Na1 130.93(10) . . ? O3 Si1 C1 108.60(16) . . ? C1 Si1 Na1 118.62(13) . . ? O3 Si2 Na2 53.52(10) . 5_567 ? O3 Si2 C7 108.97(16) . . ? O4 Si2 Na2 118.76(11) . 5_567 ? O4 Si2 O3 112.16(14) . . ? O4 Si2 O5 111.63(14) . . ? O4 Si2 C7 111.38(16) . . ? O5 Si2 Na2 49.63(10) . 5_567 ? O5 Si2 O3 102.31(14) . . ? O5 Si2 C7 110.01(16) . . ? C7 Si2 Na2 129.83(13) . 5_567 ? O5 Si3 Na1 130.25(10) . 5_567 ? O5 Si3 C13 110.79(16) . . ? O6 Si3 O5 110.08(14) . . ? O6 Si3 O12 113.20(14) . 5_567 ? O6 Si3 C13 110.78(16) . . ? O12 Si3 Na1 75.70(10) 5_567 5_567 ? O12 Si3 O5 105.96(14) 5_567 . ? O12 Si3 C13 105.87(16) 5_567 . ? C13 Si3 Na1 116.45(13) . 5_567 ? Na1 Si4 Na2 117.16(5) 5_567 . ? O2 Si4 Na1 76.90(10) 5_567 5_567 ? O2 Si4 Na2 67.66(11) 5_567 . ? O2 Si4 O8 105.86(15) 5_567 . ? O2 Si4 C19 105.76(16) 5_567 . ? O7 Si4 Na2 122.09(11) . . ? O7 Si4 O2 112.14(14) . 5_567 ? O7 Si4 O8 111.18(14) . . ? O7 Si4 C19 111.69(16) . . ? O8 Si4 Na1 133.07(11) . 5_567 ? O8 Si4 C19 109.93(16) . . ? C19 Si4 Na1 114.24(12) . 5_567 ? C19 Si4 Na2 124.27(12) . . ? O8 Si5 Na2 48.47(10) . . ? O8 Si5 C25 110.59(16) . . ? O9 Si5 Na2 117.03(11) . . ? O9 Si5 O8 110.67(14) . . ? O9 Si5 O10 112.17(14) . . ? O9 Si5 C25 111.22(16) . . ? O10 Si5 Na2 55.86(10) . . ? O10 Si5 O8 103.24(14) . . ? O10 Si5 C25 108.66(16) . . ? C25 Si5 Na2 131.61(13) . . ? O10 Si6 Na1 131.63(11) . . ? O10 Si6 C31 110.33(16) . . ? O11 Si6 O10 110.92(14) . . ? O11 Si6 O12 112.55(14) . . ? O11 Si6 C31 112.35(16) . . ? O12 Si6 Na1 77.32(10) . . ? O12 Si6 O10 106.46(14) . . ? O12 Si6 C31 103.88(16) . . ? C31 Si6 Na1 115.44(13) . . ? Cu1 Na1 Cu2 89.51(4) . 5_567 ? Cu1 Na1 Si1 60.27(3) . . ? Cu1 Na1 Si3 97.81(5) . 5_567 ? Cu1 Na1 Si4 97.58(4) . 5_567 ? Cu1 Na1 Si6 60.63(3) . . ? Cu2 Na1 Si1 97.29(4) 5_567 . ? Cu2 Na1 Si3 58.49(3) 5_567 5_567 ? Cu2 Na1 Si4 59.13(3) 5_567 5_567 ? Cu2 Na1 Si6 95.99(4) 5_567 . ? Si1 Na1 Si3 149.08(5) . 5_567 ? Si4 Na1 Si1 53.51(3) 5_567 . ? Si4 Na1 Si3 115.17(5) 5_567 5_567 ? Si6 Na1 Si1 119.00(5) . . ? Si6 Na1 Si3 52.87(3) . 5_567 ? Si6 Na1 Si4 148.57(5) . 5_567 ? O1 Na1 Cu1 39.28(7) . . ? O1 Na1 Cu2 104.81(8) . 5_567 ? O1 Na1 Si1 24.10(7) . . ? O1 Na1 Si3 136.64(9) . 5_567 ? O1 Na1 Si4 75.45(8) . 5_567 ? O1 Na1 Si6 95.17(8) . . ? O1 Na1 O6 135.90(11) . 5_567 ? O6 Na1 Cu1 104.38(8) 5_567 . ? O6 Na1 Cu2 37.30(6) 5_567 5_567 ? O6 Na1 Si1 134.39(8) 5_567 . ? O6 Na1 Si3 23.97(7) 5_567 5_567 ? O6 Na1 Si4 91.30(8) 5_567 5_567 ? O6 Na1 Si6 74.52(7) 5_567 . ? O7 Na1 Cu1 102.87(8) 5_567 . ? O7 Na1 Cu2 37.27(7) 5_567 5_567 ? O7 Na1 Si1 74.57(8) 5_567 . ? O7 Na1 Si3 91.32(8) 5_567 5_567 ? O7 Na1 Si4 23.86(7) 5_567 5_567 ? O7 Na1 Si6 132.87(9) 5_567 . ? O7 Na1 O1 93.37(10) 5_567 . ? O7 Na1 O6 67.44(10) 5_567 5_567 ? O11 Na1 Cu1 39.11(7) . . ? O11 Na1 Cu2 102.50(8) . 5_567 ? O11 Na1 Si1 95.30(8) . . ? O11 Na1 Si3 74.11(8) . 5_567 ? O11 Na1 Si4 135.81(9) . 5_567 ? O11 Na1 Si6 23.80(7) . . ? O11 Na1 O1 71.38(10) . . ? O11 Na1 O6 92.66(10) . 5_567 ? O11 Na1 O7 132.95(11) . 5_567 ? O1S Na1 Cu1 153.30(10) . . ? O1S Na1 Cu2 116.68(9) . 5_567 ? O1S Na1 Si1 108.22(10) . . ? O1S Na1 Si3 100.42(9) . 5_567 ? O1S Na1 Si4 92.16(10) . 5_567 ? O1S Na1 Si6 117.59(10) . . ? O1S Na1 O1 121.81(12) . . ? O1S Na1 O6 100.17(11) . 5_567 ? O1S Na1 O7 96.08(12) . 5_567 ? O1S Na1 O11 130.13(12) . . ? Si2 Na2 Si4 93.82(5) 5_567 . ? Si5 Na2 Si2 110.31(5) . 5_567 ? Si5 Na2 Si4 52.47(3) . . ? O3 Na2 Si2 30.47(6) 5_567 5_567 ? O3 Na2 Si4 74.80(7) 5_567 . ? O3 Na2 Si5 113.47(8) 5_567 . ? O3 Na2 O10 130.07(10) 5_567 . ? O5 Na2 Si2 30.08(6) 5_567 5_567 ? O5 Na2 Si4 116.69(8) 5_567 . ? O5 Na2 Si5 107.62(8) 5_567 . ? O5 Na2 O3 60.17(9) 5_567 5_567 ? O5 Na2 O10 93.37(10) 5_567 . ? O8 Na2 Si2 110.79(8) . 5_567 ? O8 Na2 Si4 24.94(7) . . ? O8 Na2 Si5 30.32(7) . . ? O8 Na2 O3 98.09(10) . 5_567 ? O8 Na2 O5 124.09(11) . 5_567 ? O8 Na2 O10 60.54(9) . . ? O10 Na2 Si2 111.04(8) . 5_567 ? O10 Na2 Si4 83.13(7) . . ? O10 Na2 Si5 30.72(6) . . ? O3S Na2 Si2 130.30(10) . 5_567 ? O3S Na2 Si4 82.74(9) . . ? O3S Na2 Si5 106.31(10) . . ? O3S Na2 O3 103.45(11) . 5_567 ? O3S Na2 O5 145.98(12) . 5_567 ? O3S Na2 O8 85.69(11) . . ? O3S Na2 O10 117.62(11) . . ? O5S Na2 Si2 104.28(10) . 5_567 ? O5S Na2 Si4 161.60(11) . . ? O5S Na2 Si5 121.56(10) . . ? O5S Na2 O3 120.05(12) . 5_567 ? O5S Na2 O5 81.44(12) . 5_567 ? O5S Na2 O8 141.76(12) . . ? O5S Na2 O10 93.19(11) . . ? O5S Na2 O3S 83.05(13) . . ? Cu1 O1 Na1 89.35(10) . . ? Si1 O1 Cu1 136.49(16) . . ? Si1 O1 Na1 117.99(15) . . ? Si1 O2 Si4 140.25(18) . 5_567 ? Si1 O3 Na2 114.91(14) . 5_567 ? Si2 O3 Si1 130.15(16) . . ? Si2 O3 Na2 96.01(12) . 5_567 ? Cu2 O4 Cu1 98.51(11) . . ? Si2 O4 Cu1 131.13(15) . . ? Si2 O4 Cu2 129.42(16) . . ? Si2 O5 Si3 128.75(16) . . ? Si2 O5 Na2 100.29(13) . 5_567 ? Si3 O5 Na2 121.19(14) . 5_567 ? Cu2 O6 Na1 92.29(11) . 5_567 ? Si3 O6 Cu2 135.62(16) . . ? Si3 O6 Na1 117.79(14) . 5_567 ? Cu2 O7 Na1 94.75(11) . 5_567 ? Si4 O7 Cu2 135.96(16) . . ? Si4 O7 Na1 119.53(15) . 5_567 ? Si4 O8 Na2 116.61(14) . . ? Si5 O8 Si4 128.89(17) . . ? Si5 O8 Na2 101.21(13) . . ? Cu2 O9 Cu1 98.80(12) . . ? Si5 O9 Cu1 129.88(16) . . ? Si5 O9 Cu2 131.25(16) . . ? Si5 O10 Si6 129.60(17) . . ? Si5 O10 Na2 93.42(12) . . ? Si6 O10 Na2 117.31(14) . . ? Cu1 O11 Na1 91.31(11) . . ? Si6 O11 Cu1 137.31(16) . . ? Si6 O11 Na1 120.03(15) . . ? Si3 O12 Si6 138.91(18) 5_567 . ? C2 C1 Si1 121.1(3) . . ? C2 C1 C6 116.8(4) . . ? C6 C1 Si1 121.9(3) . . ? C1 C2 H2A 119.2 . . ? C1 C2 C3 121.5(4) . . ? C3 C2 H2A 119.2 . . ? C2 C3 H3A 120.0 . . ? C4 C3 C2 120.1(4) . . ? C4 C3 H3A 120.0 . . ? C3 C4 H4A 120.1 . . ? C5 C4 C3 119.7(4) . . ? C5 C4 H4A 120.1 . . ? C4 C5 H5A 119.9 . . ? C4 C5 C6 120.3(4) . . ? C6 C5 H5A 119.9 . . ? C1 C6 H6A 119.2 . . ? C5 C6 C1 121.5(4) . . ? C5 C6 H6A 119.2 . . ? C8 C7 Si2 120.7(3) . . ? C12 C7 Si2 122.0(3) . . ? C12 C7 C8 117.2(4) . . ? C7 C8 H8A 119.7 . . ? C9 C8 C7 120.6(5) . . ? C9 C8 H8A 119.7 . . ? C8 C9 H9A 119.7 . . ? C8 C9 C10 120.6(5) . . ? C10 C9 H9A 119.7 . . ? C9 C10 H10A 120.3 . . ? C11 C10 C9 119.5(5) . . ? C11 C10 H10A 120.3 . . ? C10 C11 H11A 119.6 . . ? C10 C11 C12 120.8(5) . . ? C12 C11 H11A 119.6 . . ? C7 C12 C11 121.3(5) . . ? C7 C12 H12A 119.3 . . ? C11 C12 H12A 119.3 . . ? C14 C13 Si3 121.9(3) . . ? C18 C13 Si3 120.4(3) . . ? C18 C13 C14 117.5(4) . . ? C13 C14 H14A 119.7 . . ? C15 C14 C13 120.7(4) . . ? C15 C14 H14A 119.7 . . ? C14 C15 H15A 119.8 . . ? C16 C15 C14 120.3(4) . . ? C16 C15 H15A 119.8 . . ? C15 C16 H16A 119.9 . . ? C15 C16 C17 120.1(4) . . ? C17 C16 H16A 119.9 . . ? C16 C17 H17A 120.1 . . ? C18 C17 C16 119.8(5) . . ? C18 C17 H17A 120.1 . . ? C13 C18 H18A 119.2 . . ? C17 C18 C13 121.5(4) . . ? C17 C18 H18A 119.2 . . ? C20 C19 Si4 118.7(3) . . ? C24 C19 Si4 123.7(3) . . ? C24 C19 C20 117.5(4) . . ? C19 C20 H20A 119.1 . . ? C21 C20 C19 121.9(4) . . ? C21 C20 H20A 119.1 . . ? C20 C21 H21A 120.2 . . ? C22 C21 C20 119.5(4) . . ? C22 C21 H21A 120.2 . . ? C21 C22 H22A 119.9 . . ? C23 C22 C21 120.2(4) . . ? C23 C22 H22A 119.9 . . ? C22 C23 H23A 120.3 . . ? C22 C23 C24 119.5(4) . . ? C24 C23 H23A 120.3 . . ? C19 C24 C23 121.5(4) . . ? C19 C24 H24A 119.3 . . ? C23 C24 H24A 119.3 . . ? C26 C25 Si5 120.5(3) . . ? C30 C25 Si5 122.3(3) . . ? C30 C25 C26 117.2(4) . . ? C25 C26 H26A 119.7 . . ? C27 C26 C25 120.6(5) . . ? C27 C26 H26A 119.7 . . ? C26 C27 H27A 119.5 . . ? C28 C27 C26 121.0(5) . . ? C28 C27 H27A 119.5 . . ? C27 C28 H28A 120.2 . . ? C29 C28 C27 119.5(4) . . ? C29 C28 H28A 120.2 . . ? C28 C29 H29A 120.0 . . ? C28 C29 C30 120.0(5) . . ? C30 C29 H29A 120.0 . . ? C25 C30 C29 121.6(4) . . ? C25 C30 H30A 119.2 . . ? C29 C30 H30A 119.2 . . ? C32 C31 Si6 125.2(3) . . ? C32 C31 C36 116.9(4) . . ? C36 C31 Si6 117.7(3) . . ? C31 C32 H32A 119.3 . . ? C33 C32 C31 121.4(4) . . ? C33 C32 H32A 119.3 . . ? C32 C33 H33A 119.9 . . ? C32 C33 C34 120.1(4) . . ? C34 C33 H33A 119.9 . . ? C33 C34 H34A 120.2 . . ? C35 C34 C33 119.5(4) . . ? C35 C34 H34A 120.2 . . ? C34 C35 H35A 119.7 . . ? C34 C35 C36 120.6(5) . . ? C36 C35 H35A 119.7 . . ? C31 C36 H36A 119.3 . . ? C35 C36 C31 121.5(4) . . ? C35 C36 H36A 119.3 . . ? C1S O1S Na1 137.5(3) . . ? C1S O1S C4S 110.0(3) . . ? C4S O1S Na1 111.7(2) . . ? C3S O2S C2S 108.8(4) . . ? C5S O3S Na2 126.0(3) . . ? C8S O3S Na2 112.4(3) . . ? C8S O3S C5S 110.2(4) . . ? C6S O4S C7S 109.6(4) . . ? C9S O5S Na2 113.7(3) . . ? C12S O5S Na2 135.8(3) . . ? C12S O5S C9S 109.5(3) . . ? C10S O6S C11S 109.6(3) . . ? O1S C1S H1SA 109.5 . . ? O1S C1S H1SB 109.5 . . ? O1S C1S C2S 110.5(4) . . ? H1SA C1S H1SB 108.1 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? O2S C2S C1S 110.7(4) . . ? O2S C2S H2SA 109.5 . . ? O2S C2S H2SB 109.5 . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 108.1 . . ? O2S C3S H3SA 109.3 . . ? O2S C3S H3SB 109.3 . . ? O2S C3S C4S 111.5(4) . . ? H3SA C3S H3SB 108.0 . . ? C4S C3S H3SA 109.3 . . ? C4S C3S H3SB 109.3 . . ? O1S C4S C3S 110.3(4) . . ? O1S C4S H4SA 109.6 . . ? O1S C4S H4SB 109.6 . . ? C3S C4S H4SA 109.6 . . ? C3S C4S H4SB 109.6 . . ? H4SA C4S H4SB 108.1 . . ? O3S C5S H5SA 109.6 . . ? O3S C5S H5SB 109.6 . . ? O3S C5S C6S 110.1(4) . . ? H5SA C5S H5SB 108.1 . . ? C6S C5S H5SA 109.6 . . ? C6S C5S H5SB 109.6 . . ? O4S C6S C5S 110.9(4) . . ? O4S C6S H6SA 109.5 . . ? O4S C6S H6SB 109.5 . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? H6SA C6S H6SB 108.1 . . ? O4S C7S H7SA 109.7 . . ? O4S C7S H7SB 109.7 . . ? O4S C7S C8S 110.0(4) . . ? H7SA C7S H7SB 108.2 . . ? C8S C7S H7SA 109.7 . . ? C8S C7S H7SB 109.7 . . ? O3S C8S C7S 110.7(4) . . ? O3S C8S H8SA 109.5 . . ? O3S C8S H8SB 109.5 . . ? C7S C8S H8SA 109.5 . . ? C7S C8S H8SB 109.5 . . ? H8SA C8S H8SB 108.1 . . ? O5S C9S H9SA 109.5 . . ? O5S C9S H9SB 109.5 . . ? O5S C9S C10S 110.6(4) . . ? H9SA C9S H9SB 108.1 . . ? C10S C9S H9SA 109.5 . . ? C10S C9S H9SB 109.5 . . ? O6S C10S C9S 110.4(4) . . ? O6S C10S H10B 109.6 . . ? O6S C10S H10C 109.6 . . ? C9S C10S H10B 109.6 . . ? C9S C10S H10C 109.6 . . ? H10B C10S H10C 108.1 . . ? O6S C11S H11B 109.5 . . ? O6S C11S H11C 109.5 . . ? O6S C11S C12S 110.7(4) . . ? H11B C11S H11C 108.1 . . ? C12S C11S H11B 109.5 . . ? C12S C11S H11C 109.5 . . ? O5S C12S C11S 111.0(4) . . ? O5S C12S H12B 109.4 . . ? O5S C12S H12C 109.4 . . ? C11S C12S H12B 109.4 . . ? C11S C12S H12C 109.4 . . ? H12B C12S H12C 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 Cu2 O4 Si2 -169.7(3) . . . . ? Cu1 Cu2 O6 Si3 8.3(3) . . . . ? Cu1 Cu2 O6 Na1 -126.72(8) . . . 5_567 ? Cu1 Cu2 O7 Si4 -17.1(3) . . . . ? Cu1 Cu2 O7 Na1 125.78(8) . . . 5_567 ? Cu1 Cu2 O9 Si5 177.2(3) . . . . ? Cu1 Na1 O1 Si1 144.6(2) . . . . ? Cu1 Na1 O11 Si6 -149.6(2) . . . . ? Cu1 Na1 O1S C1S -1.4(6) . . . . ? Cu1 Na1 O1S C4S -169.0(2) . . . . ? Cu2 Cu1 Na1 Cu2 0.75(6) . . . 5_567 ? Cu2 Cu1 Na1 Si1 -97.93(4) . . . . ? Cu2 Cu1 Na1 Si3 58.83(5) . . . 5_567 ? Cu2 Cu1 Na1 Si4 -58.00(5) . . . 5_567 ? Cu2 Cu1 Na1 Si6 97.90(4) . . . . ? Cu2 Cu1 Na1 O1 -113.73(10) . . . . ? Cu2 Cu1 Na1 O6 35.32(9) . . . 5_567 ? Cu2 Cu1 Na1 O7 -34.34(9) . . . 5_567 ? Cu2 Cu1 Na1 O11 111.46(11) . . . . ? Cu2 Cu1 Na1 O1S -168.4(2) . . . . ? Cu2 Cu1 O1 Si1 -18.8(3) . . . . ? Cu2 Cu1 O1 Na1 113.30(8) . . . . ? Cu2 Cu1 O4 Si2 169.5(3) . . . . ? Cu2 Cu1 O9 Si5 -177.3(3) . . . . ? Cu2 Cu1 O11 Si6 26.9(3) . . . . ? Cu2 Cu1 O11 Na1 -112.83(8) . . . . ? Cu2 Na1 O1 Cu1 -70.29(9) 5_567 . . . ? Cu2 Na1 O1 Si1 74.34(16) 5_567 . . . ? Cu2 Na1 O11 Cu1 73.34(9) 5_567 . . . ? Cu2 Na1 O11 Si6 -76.24(16) 5_567 . . . ? Cu2 Na1 O1S C1S -169.3(4) 5_567 . . . ? Cu2 Na1 O1S C4S 23.1(3) 5_567 . . . ? Si1 Na1 O1 Cu1 -144.6(2) . . . . ? Si1 Na1 O11 Cu1 -25.34(9) . . . . ? Si1 Na1 O11 Si6 -174.93(15) . . . . ? Si1 Na1 O1S C1S -61.0(4) . . . . ? Si1 Na1 O1S C4S 131.5(3) . . . . ? Si1 C1 C2 C3 173.9(4) . . . . ? Si1 C1 C6 C5 -173.5(3) . . . . ? Si2 Na2 O8 Si4 -49.66(16) 5_567 . . . ? Si2 Na2 O8 Si5 94.94(12) 5_567 . . . ? Si2 Na2 O10 Si5 -94.62(11) 5_567 . . . ? Si2 Na2 O10 Si6 43.93(16) 5_567 . . . ? Si2 Na2 O3S C5S 28.4(4) 5_567 . . . ? Si2 Na2 O3S C8S 167.9(3) 5_567 . . . ? Si2 Na2 O5S C9S 48.7(3) 5_567 . . . ? Si2 Na2 O5S C12S -144.9(4) 5_567 . . . ? Si2 C7 C8 C9 176.4(4) . . . . ? Si2 C7 C12 C11 -175.8(4) . . . . ? Si3 Na1 O1 Cu1 -10.78(16) 5_567 . . . ? Si3 Na1 O1 Si1 133.85(13) 5_567 . . . ? Si3 Na1 O11 Cu1 125.04(9) 5_567 . . . ? Si3 Na1 O11 Si6 -24.55(14) 5_567 . . . ? Si3 Na1 O1S C1S 130.8(4) 5_567 . . . ? Si3 Na1 O1S C4S -36.7(3) 5_567 . . . ? Si3 C13 C14 C15 -173.4(3) . . . . ? Si3 C13 C18 C17 175.0(3) . . . . ? Si4 Na1 O1 Cu1 -122.19(9) 5_567 . . . ? Si4 Na1 O1 Si1 22.44(14) 5_567 . . . ? Si4 Na1 O11 Cu1 15.08(16) 5_567 . . . ? Si4 Na1 O11 Si6 -134.51(13) 5_567 . . . ? Si4 Na1 O1S C1S -113.1(4) 5_567 . . . ? Si4 Na1 O1S C4S 79.3(3) 5_567 . . . ? Si4 Na2 O8 Si5 144.6(2) . . . . ? Si4 Na2 O10 Si5 -3.15(10) . . . . ? Si4 Na2 O10 Si6 135.40(14) . . . . ? Si4 Na2 O3S C5S -60.5(4) . . . . ? Si4 Na2 O3S C8S 79.0(3) . . . . ? Si4 Na2 O5S C9S -120.9(4) . . . . ? Si4 Na2 O5S C12S 45.6(6) . . . . ? Si4 C19 C20 C21 176.9(3) . . . . ? Si4 C19 C24 C23 -177.3(3) . . . . ? Si5 Na2 O8 Si4 -144.6(2) . . . . ? Si5 Na2 O10 Si6 138.5(2) . . . . ? Si5 Na2 O3S C5S -107.9(4) . . . . ? Si5 Na2 O3S C8S 31.6(3) . . . . ? Si5 Na2 O5S C9S 173.9(3) . . . . ? Si5 Na2 O5S C12S -19.7(4) . . . . ? Si5 C25 C26 C27 176.6(4) . . . . ? Si5 C25 C30 C29 -175.1(4) . . . . ? Si6 Na1 O1 Cu1 27.32(9) . . . . ? Si6 Na1 O1 Si1 171.94(14) . . . . ? Si6 Na1 O11 Cu1 149.6(2) . . . . ? Si6 Na1 O1S C1S 77.5(4) . . . . ? Si6 Na1 O1S C4S -90.1(3) . . . . ? Si6 C31 C32 C33 171.8(4) . . . . ? Si6 C31 C36 C35 -172.2(3) . . . . ? Na1 Cu1 Cu2 Na1 -1.19(9) . . . 5_567 ? Na1 Cu1 Cu2 O4 103.54(12) . . . . ? Na1 Cu1 Cu2 O6 77.31(12) . . . . ? Na1 Cu1 Cu2 O7 -74.15(12) . . . . ? Na1 Cu1 Cu2 O9 -100.37(13) . . . . ? Na1 Cu1 O1 Si1 -132.0(3) . . . . ? Na1 Cu1 O4 Cu2 -110.19(10) . . . . ? Na1 Cu1 O4 Si2 59.3(2) . . . . ? Na1 Cu1 O9 Cu2 111.93(10) . . . . ? Na1 Cu1 O9 Si5 -65.4(2) . . . . ? Na1 Cu1 O11 Si6 139.7(3) . . . . ? Na1 Cu2 O4 Cu1 122.54(9) 5_567 . . . ? Na1 Cu2 O4 Si2 -47.2(2) 5_567 . . . ? Na1 Cu2 O6 Si3 135.1(3) 5_567 . . . ? Na1 Cu2 O7 Si4 -142.9(3) 5_567 . . . ? Na1 Cu2 O9 Cu1 -124.84(9) 5_567 . . . ? Na1 Cu2 O9 Si5 52.4(3) 5_567 . . . ? Na1 Si1 O1 Cu1 122.8(3) . . . . ? Na1 Si1 O2 Si4 -44.8(3) . . . 5_567 ? Na1 Si1 O3 Si2 -43.7(3) . . . . ? Na1 Si1 O3 Na2 79.17(16) . . . 5_567 ? Na1 Si1 C1 C2 -56.2(4) . . . . ? Na1 Si1 C1 C6 119.1(3) . . . . ? Na1 Si3 O5 Si2 59.9(2) 5_567 . . . ? Na1 Si3 O5 Na2 -78.99(17) 5_567 . . 5_567 ? Na1 Si3 O6 Cu2 -127.1(3) 5_567 . . . ? Na1 Si3 C13 C14 89.0(3) 5_567 . . . ? Na1 Si3 C13 C18 -85.5(3) 5_567 . . . ? Na1 Si4 Na2 Si2 8.40(6) 5_567 . . 5_567 ? Na1 Si4 Na2 Si5 -104.38(5) 5_567 . . . ? Na1 Si4 Na2 O3 32.44(8) 5_567 . . 5_567 ? Na1 Si4 Na2 O5 -12.03(11) 5_567 . . 5_567 ? Na1 Si4 Na2 O8 -126.02(16) 5_567 . . . ? Na1 Si4 Na2 O10 -102.36(8) 5_567 . . . ? Na1 Si4 Na2 O3S 138.56(9) 5_567 . . . ? Na1 Si4 Na2 O5S 178.3(3) 5_567 . . . ? Na1 Si4 O7 Cu2 136.3(3) 5_567 . . . ? Na1 Si4 O8 Si5 -53.0(3) 5_567 . . . ? Na1 Si4 O8 Na2 80.07(17) 5_567 . . . ? Na1 Si4 C19 C20 -27.5(3) 5_567 . . . ? Na1 Si4 C19 C24 148.9(3) 5_567 . . . ? Na1 Si6 O10 Si5 41.9(3) . . . . ? Na1 Si6 O10 Na2 -79.02(17) . . . . ? Na1 Si6 O11 Cu1 -131.7(3) . . . . ? Na1 Si6 O12 Si3 48.6(3) . . . 5_567 ? Na1 Si6 C31 C32 -135.9(3) . . . . ? Na1 Si6 C31 C36 37.8(3) . . . . ? Na1 O1S C1S C2S -110.7(4) . . . . ? Na1 O1S C4S C3S 114.2(3) . . . . ? Na2 Si2 O3 Si1 130.0(3) 5_567 . . . ? Na2 Si2 O4 Cu1 -85.4(2) 5_567 . . . ? Na2 Si2 O4 Cu2 81.0(2) 5_567 . . . ? Na2 Si2 O5 Si3 -145.1(3) 5_567 . . . ? Na2 Si2 C7 C8 23.0(4) 5_567 . . . ? Na2 Si2 C7 C12 -159.9(3) 5_567 . . . ? Na2 Si4 O7 Cu2 42.9(3) . . . . ? Na2 Si4 O7 Na1 -93.40(15) . . . 5_567 ? Na2 Si4 O8 Si5 -133.1(3) . . . . ? Na2 Si4 C19 C20 128.4(3) . . . . ? Na2 Si4 C19 C24 -55.3(4) . . . . ? Na2 Si5 O8 Si4 138.3(3) . . . . ? Na2 Si5 O9 Cu1 94.28(19) . . . . ? Na2 Si5 O9 Cu2 -82.2(2) . . . . ? Na2 Si5 O10 Si6 -130.2(3) . . . . ? Na2 Si5 C25 C26 157.5(3) . . . . ? Na2 Si5 C25 C30 -24.2(4) . . . . ? Na2 O3S C5S C6S -163.6(3) . . . . ? Na2 O3S C8S C7S 157.6(3) . . . . ? Na2 O5S C9S C10S 112.6(4) . . . . ? Na2 O5S C12S C11S -109.4(4) . . . . ? O1 Cu1 Cu2 Na1 -69.74(12) . . . 5_567 ? O1 Cu1 Cu2 O4 34.99(16) . . . . ? O1 Cu1 Cu2 O6 8.76(16) . . . . ? O1 Cu1 Cu2 O7 -142.70(15) . . . . ? O1 Cu1 Cu2 O9 -168.92(16) . . . . ? O1 Cu1 Na1 Cu2 114.48(11) . . . 5_567 ? O1 Cu1 Na1 Si1 15.80(10) . . . . ? O1 Cu1 Na1 Si3 172.55(11) . . . 5_567 ? O1 Cu1 Na1 Si4 55.73(10) . . . 5_567 ? O1 Cu1 Na1 Si6 -148.37(11) . . . . ? O1 Cu1 Na1 O6 149.04(13) . . . 5_567 ? O1 Cu1 Na1 O7 79.39(13) . . . 5_567 ? O1 Cu1 Na1 O11 -134.81(15) . . . . ? O1 Cu1 Na1 O1S -54.7(2) . . . . ? O1 Cu1 O4 Cu2 -153.76(12) . . . . ? O1 Cu1 O4 Si2 15.7(2) . . . . ? O1 Cu1 O9 Cu2 42.3(6) . . . . ? O1 Cu1 O9 Si5 -135.0(4) . . . . ? O1 Cu1 O11 Si6 173.4(2) . . . . ? O1 Cu1 O11 Na1 33.66(11) . . . . ? O1 Si1 Na1 Cu1 -24.96(16) . . . . ? O1 Si1 Na1 Cu2 -110.21(17) . . . 5_567 ? O1 Si1 Na1 Si3 -74.50(19) . . . 5_567 ? O1 Si1 Na1 Si4 -152.64(17) . . . 5_567 ? O1 Si1 Na1 Si6 -9.19(16) . . . . ? O1 Si1 Na1 O6 -105.8(2) . . . 5_567 ? O1 Si1 Na1 O7 -140.03(18) . . . 5_567 ? O1 Si1 Na1 O11 -6.85(17) . . . . ? O1 Si1 Na1 O1S 128.55(19) . . . . ? O1 Si1 O2 Si4 -37.0(3) . . . 5_567 ? O1 Si1 O3 Si2 -5.3(3) . . . . ? O1 Si1 O3 Na2 117.60(15) . . . 5_567 ? O1 Si1 C1 C2 -98.2(4) . . . . ? O1 Si1 C1 C6 77.1(4) . . . . ? O1 Na1 O11 Cu1 -28.29(9) . . . . ? O1 Na1 O11 Si6 -177.88(18) . . . . ? O1 Na1 O1S C1S -38.9(5) . . . . ? O1 Na1 O1S C4S 153.5(3) . . . . ? O2 Si1 Na1 Cu1 143.30(11) . . . . ? O2 Si1 Na1 Cu2 58.06(11) . . . 5_567 ? O2 Si1 Na1 Si3 93.76(14) . . . 5_567 ? O2 Si1 Na1 Si4 15.62(10) . . . 5_567 ? O2 Si1 Na1 Si6 159.08(11) . . . . ? O2 Si1 Na1 O1 168.3(2) . . . . ? O2 Si1 Na1 O6 62.44(15) . . . 5_567 ? O2 Si1 Na1 O7 28.24(12) . . . 5_567 ? O2 Si1 Na1 O11 161.42(13) . . . . ? O2 Si1 Na1 O1S -63.18(14) . . . . ? O2 Si1 O1 Cu1 110.3(2) . . . . ? O2 Si1 O1 Na1 -12.5(2) . . . . ? O2 Si1 O3 Si2 -128.4(2) . . . . ? O2 Si1 O3 Na2 -5.52(17) . . . 5_567 ? O2 Si1 C1 C2 26.3(4) . . . . ? O2 Si1 C1 C6 -158.4(3) . . . . ? O2 Si4 Na2 Si2 -52.50(11) 5_567 . . 5_567 ? O2 Si4 Na2 Si5 -165.29(11) 5_567 . . . ? O2 Si4 Na2 O3 -28.47(12) 5_567 . . 5_567 ? O2 Si4 Na2 O5 -72.93(13) 5_567 . . 5_567 ? O2 Si4 Na2 O8 173.07(19) 5_567 . . . ? O2 Si4 Na2 O10 -163.26(12) 5_567 . . . ? O2 Si4 Na2 O3S 77.66(13) 5_567 . . . ? O2 Si4 Na2 O5S 117.4(3) 5_567 . . . ? O2 Si4 O7 Cu2 119.6(2) 5_567 . . . ? O2 Si4 O7 Na1 -16.7(2) 5_567 . . 5_567 ? O2 Si4 O8 Si5 -139.8(2) 5_567 . . . ? O2 Si4 O8 Na2 -6.66(18) 5_567 . . . ? O2 Si4 C19 C20 55.0(3) 5_567 . . . ? O2 Si4 C19 C24 -128.7(3) 5_567 . . . ? O3 Si1 Na1 Cu1 45.58(14) . . . . ? O3 Si1 Na1 Cu2 -39.67(14) . . . 5_567 ? O3 Si1 Na1 Si3 -3.96(19) . . . 5_567 ? O3 Si1 Na1 Si4 -82.10(14) . . . 5_567 ? O3 Si1 Na1 Si6 61.36(15) . . . . ? O3 Si1 Na1 O1 70.5(2) . . . . ? O3 Si1 Na1 O6 -35.29(19) . . . 5_567 ? O3 Si1 Na1 O7 -69.49(15) . . . 5_567 ? O3 Si1 Na1 O11 63.69(16) . . . . ? O3 Si1 Na1 O1S -160.91(16) . . . . ? O3 Si1 O1 Cu1 -7.4(3) . . . . ? O3 Si1 O1 Na1 -130.16(15) . . . . ? O3 Si1 O2 Si4 84.5(3) . . . 5_567 ? O3 Si1 C1 C2 137.6(3) . . . . ? O3 Si1 C1 C6 -47.1(4) . . . . ? O3 Si2 O4 Cu1 -26.0(2) . . . . ? O3 Si2 O4 Cu2 140.45(18) . . . . ? O3 Si2 O5 Si3 -155.3(2) . . . . ? O3 Si2 O5 Na2 -10.12(14) . . . 5_567 ? O3 Si2 C7 C8 -34.8(4) . . . . ? O3 Si2 C7 C12 142.3(3) . . . . ? O3 Na2 O8 Si4 -20.97(17) 5_567 . . . ? O3 Na2 O8 Si5 123.63(12) 5_567 . . . ? O3 Na2 O10 Si5 -66.63(17) 5_567 . . . ? O3 Na2 O10 Si6 71.91(19) 5_567 . . . ? O3 Na2 O3S C5S 11.9(4) 5_567 . . . ? O3 Na2 O3S C8S 151.4(3) 5_567 . . . ? O3 Na2 O5S C9S 20.4(3) 5_567 . . . ? O3 Na2 O5S C12S -173.2(4) 5_567 . . . ? O4 Cu1 Cu2 Na1 -104.73(13) . . . 5_567 ? O4 Cu1 Cu2 O6 -26.23(16) . . . . ? O4 Cu1 Cu2 O7 -177.70(16) . . . . ? O4 Cu1 Cu2 O9 156.09(17) . . . . ? O4 Cu1 Na1 Cu2 52.89(10) . . . 5_567 ? O4 Cu1 Na1 Si1 -45.79(10) . . . . ? O4 Cu1 Na1 Si3 110.97(10) . . . 5_567 ? O4 Cu1 Na1 Si4 -5.85(11) . . . 5_567 ? O4 Cu1 Na1 Si6 150.05(10) . . . . ? O4 Cu1 Na1 O1 -61.58(14) . . . . ? O4 Cu1 Na1 O6 87.46(12) . . . 5_567 ? O4 Cu1 Na1 O7 17.81(13) . . . 5_567 ? O4 Cu1 Na1 O11 163.61(14) . . . . ? O4 Cu1 Na1 O1S -116.3(2) . . . . ? O4 Cu1 O1 Si1 3.2(2) . . . . ? O4 Cu1 O1 Na1 135.20(10) . . . . ? O4 Cu1 O9 Cu2 -15.56(11) . . . . ? O4 Cu1 O9 Si5 167.2(2) . . . . ? O4 Cu1 O11 Si6 59.4(6) . . . . ? O4 Cu1 O11 Na1 -80.3(5) . . . . ? O4 Cu2 O6 Si3 -8.6(2) . . . . ? O4 Cu2 O6 Na1 -143.72(11) . . . 5_567 ? O4 Cu2 O9 Cu1 15.69(11) . . . . ? O4 Cu2 O9 Si5 -167.1(2) . . . . ? O4 Si2 O3 Si1 19.8(3) . . . . ? O4 Si2 O3 Na2 -110.18(13) . . . 5_567 ? O4 Si2 O5 Si3 -35.1(3) . . . . ? O4 Si2 O5 Na2 110.01(14) . . . 5_567 ? O4 Si2 C7 C8 -159.1(3) . . . . ? O4 Si2 C7 C12 18.0(4) . . . . ? O5 Si2 O3 Si1 139.6(2) . . . . ? O5 Si2 O3 Na2 9.58(14) . . . 5_567 ? O5 Si2 O4 Cu1 -140.16(18) . . . . ? O5 Si2 O4 Cu2 26.3(2) . . . . ? O5 Si2 C7 C8 76.6(4) . . . . ? O5 Si2 C7 C12 -106.3(4) . . . . ? O5 Si3 O6 Cu2 3.3(3) . . . . ? O5 Si3 O6 Na1 130.36(15) . . . 5_567 ? O5 Si3 C13 C14 -107.1(3) . . . . ? O5 Si3 C13 C18 78.4(3) . . . . ? O5 Na2 O8 Si4 -80.27(18) 5_567 . . . ? O5 Na2 O8 Si5 64.33(17) 5_567 . . . ? O5 Na2 O10 Si5 -119.65(12) 5_567 . . . ? O5 Na2 O10 Si6 18.90(16) 5_567 . . . ? O5 Na2 O3S C5S 67.9(4) 5_567 . . . ? O5 Na2 O3S C8S -152.6(3) 5_567 . . . ? O5 Na2 O5S C9S 68.4(3) 5_567 . . . ? O5 Na2 O5S C12S -125.1(4) 5_567 . . . ? O6 Cu2 O4 Cu1 161.64(11) . . . . ? O6 Cu2 O4 Si2 -8.1(2) . . . . ? O6 Cu2 O7 Si4 -177.3(2) . . . . ? O6 Cu2 O7 Na1 -34.44(11) . . . 5_567 ? O6 Si3 O5 Si2 21.7(3) . . . . ? O6 Si3 O5 Na2 -117.16(16) . . . 5_567 ? O6 Si3 C13 C14 130.5(3) . . . . ? O6 Si3 C13 C18 -44.1(4) . . . . ? O6 Na1 O1 Cu1 -45.73(18) 5_567 . . . ? O6 Na1 O1 Si1 98.90(19) 5_567 . . . ? O6 Na1 O11 Cu1 109.69(11) 5_567 . . . ? O6 Na1 O11 Si6 -39.89(17) 5_567 . . . ? O6 Na1 O1S C1S 155.2(4) 5_567 . . . ? O6 Na1 O1S C4S -12.4(3) 5_567 . . . ? O7 Cu2 O6 Si3 168.1(2) . . . . ? O7 Cu2 O6 Na1 33.04(11) . . . 5_567 ? O7 Cu2 O9 Cu1 -161.27(12) . . . . ? O7 Cu2 O9 Si5 16.0(2) . . . . ? O7 Si4 Na2 Si2 50.40(13) . . . 5_567 ? O7 Si4 Na2 Si5 -62.39(13) . . . . ? O7 Si4 Na2 O3 74.43(14) . . . 5_567 ? O7 Si4 Na2 O5 29.96(16) . . . 5_567 ? O7 Si4 Na2 O8 -84.0(2) . . . . ? O7 Si4 Na2 O10 -60.36(14) . . . . ? O7 Si4 Na2 O3S -179.45(15) . . . . ? O7 Si4 Na2 O5S -139.7(3) . . . . ? O7 Si4 O8 Si5 -17.7(3) . . . . ? O7 Si4 O8 Na2 115.36(16) . . . . ? O7 Si4 C19 C20 -67.3(3) . . . . ? O7 Si4 C19 C24 109.1(3) . . . . ? O7 Na1 O1 Cu1 -106.29(11) 5_567 . . . ? O7 Na1 O1 Si1 38.34(17) 5_567 . . . ? O7 Na1 O11 Cu1 48.47(18) 5_567 . . . ? O7 Na1 O11 Si6 -101.11(19) 5_567 . . . ? O7 Na1 O1S C1S -136.7(4) 5_567 . . . ? O7 Na1 O1S C4S 55.7(3) 5_567 . . . ? O8 Si4 Na2 Si2 134.42(16) . . . 5_567 ? O8 Si4 Na2 Si5 21.64(15) . . . . ? O8 Si4 Na2 O3 158.46(17) . . . 5_567 ? O8 Si4 Na2 O5 113.99(18) . . . 5_567 ? O8 Si4 Na2 O10 23.67(16) . . . . ? O8 Si4 Na2 O3S -95.42(17) . . . . ? O8 Si4 Na2 O5S -55.7(4) . . . . ? O8 Si4 O7 Cu2 1.3(3) . . . . ? O8 Si4 O7 Na1 -134.94(16) . . . 5_567 ? O8 Si4 C19 C20 168.9(3) . . . . ? O8 Si4 C19 C24 -14.8(4) . . . . ? O8 Si5 Na2 Si2 -96.72(13) . . . 5_567 ? O8 Si5 Na2 Si4 -17.94(12) . . . . ? O8 Si5 Na2 O3 -63.99(15) . . . 5_567 ? O8 Si5 Na2 O5 -128.45(15) . . . 5_567 ? O8 Si5 Na2 O10 166.00(18) . . . . ? O8 Si5 Na2 O3S 49.05(15) . . . . ? O8 Si5 Na2 O5S 140.88(18) . . . . ? O8 Si5 O9 Cu1 147.20(18) . . . . ? O8 Si5 O9 Cu2 -29.2(3) . . . . ? O8 Si5 O10 Si6 -141.0(2) . . . . ? O8 Si5 O10 Na2 -10.72(14) . . . . ? O8 Si5 C25 C26 105.4(4) . . . . ? O8 Si5 C25 C30 -76.4(4) . . . . ? O8 Na2 O10 Si5 8.06(10) . . . . ? O8 Na2 O10 Si6 146.61(18) . . . . ? O8 Na2 O3S C5S -85.4(4) . . . . ? O8 Na2 O3S C8S 54.1(3) . . . . ? O8 Na2 O5S C9S -155.1(3) . . . . ? O8 Na2 O5S C12S 11.3(5) . . . . ? O9 Cu1 Cu2 Na1 99.18(13) . . . 5_567 ? O9 Cu1 Cu2 O4 -156.09(17) . . . . ? O9 Cu1 Cu2 O6 177.68(17) . . . . ? O9 Cu1 Cu2 O7 26.22(16) . . . . ? O9 Cu1 Na1 Cu2 -50.24(10) . . . 5_567 ? O9 Cu1 Na1 Si1 -148.92(10) . . . . ? O9 Cu1 Na1 Si3 7.84(11) . . . 5_567 ? O9 Cu1 Na1 Si4 -108.98(10) . . . 5_567 ? O9 Cu1 Na1 Si6 46.92(10) . . . . ? O9 Cu1 Na1 O1 -164.71(14) . . . . ? O9 Cu1 Na1 O6 -15.67(13) . . . 5_567 ? O9 Cu1 Na1 O7 -85.33(12) . . . 5_567 ? O9 Cu1 Na1 O11 60.48(14) . . . . ? O9 Cu1 Na1 O1S 140.6(2) . . . . ? O9 Cu1 O1 Si1 -53.2(6) . . . . ? O9 Cu1 O1 Na1 78.9(5) . . . . ? O9 Cu1 O4 Cu2 15.49(11) . . . . ? O9 Cu1 O4 Si2 -175.1(2) . . . . ? O9 Cu1 O11 Si6 5.2(2) . . . . ? O9 Cu1 O11 Na1 -134.52(11) . . . . ? O9 Cu2 O4 Cu1 -15.66(11) . . . . ? O9 Cu2 O4 Si2 174.6(2) . . . . ? O9 Cu2 O7 Si4 -0.2(2) . . . . ? O9 Cu2 O7 Na1 142.70(11) . . . 5_567 ? O9 Si5 Na2 Si2 -2.27(13) . . . 5_567 ? O9 Si5 Na2 Si4 76.51(12) . . . . ? O9 Si5 Na2 O3 30.46(15) . . . 5_567 ? O9 Si5 Na2 O5 -34.00(15) . . . 5_567 ? O9 Si5 Na2 O8 94.45(17) . . . . ? O9 Si5 Na2 O10 -99.55(17) . . . . ? O9 Si5 Na2 O3S 143.50(14) . . . . ? O9 Si5 Na2 O5S -124.68(16) . . . . ? O9 Si5 O8 Si4 29.9(3) . . . . ? O9 Si5 O8 Na2 -108.34(14) . . . . ? O9 Si5 O10 Si6 -21.8(3) . . . . ? O9 Si5 O10 Na2 108.46(13) . . . . ? O9 Si5 C25 C26 -18.0(4) . . . . ? O9 Si5 C25 C30 160.3(3) . . . . ? O10 Si5 Na2 Si2 97.28(13) . . . 5_567 ? O10 Si5 Na2 Si4 176.06(13) . . . . ? O10 Si5 Na2 O3 130.01(15) . . . 5_567 ? O10 Si5 Na2 O5 65.55(14) . . . 5_567 ? O10 Si5 Na2 O8 -166.00(18) . . . . ? O10 Si5 Na2 O3S -116.95(15) . . . . ? O10 Si5 Na2 O5S -25.13(16) . . . . ? O10 Si5 O8 Si4 150.2(2) . . . . ? O10 Si5 O8 Na2 11.87(15) . . . . ? O10 Si5 O9 Cu1 32.5(3) . . . . ? O10 Si5 O9 Cu2 -143.96(19) . . . . ? O10 Si5 C25 C26 -142.0(3) . . . . ? O10 Si5 C25 C30 36.3(4) . . . . ? O10 Si6 Na1 Cu1 -44.52(14) . . . . ? O10 Si6 Na1 Cu2 41.53(14) . . . 5_567 ? O10 Si6 Na1 Si1 -60.24(15) . . . . ? O10 Si6 Na1 Si3 83.91(14) . . . 5_567 ? O10 Si6 Na1 Si4 6.38(19) . . . 5_567 ? O10 Si6 Na1 O1 -63.99(16) . . . . ? O10 Si6 Na1 O6 72.32(15) . . . 5_567 ? O10 Si6 Na1 O7 35.47(19) . . . 5_567 ? O10 Si6 Na1 O11 -66.0(2) . . . . ? O10 Si6 Na1 O1S 165.88(16) . . . . ? O10 Si6 O11 Cu1 1.3(3) . . . . ? O10 Si6 O11 Na1 133.02(16) . . . . ? O10 Si6 O12 Si3 -81.4(3) . . . 5_567 ? O10 Si6 C31 C32 28.0(4) . . . . ? O10 Si6 C31 C36 -158.3(3) . . . . ? O10 Na2 O8 Si4 -152.76(18) . . . . ? O10 Na2 O8 Si5 -8.16(11) . . . . ? O10 Na2 O3S C5S -138.8(4) . . . . ? O10 Na2 O3S C8S 0.7(3) . . . . ? O10 Na2 O5S C9S 161.3(3) . . . . ? O10 Na2 O5S C12S -32.2(4) . . . . ? O11 Cu1 Cu2 Na1 64.35(11) . . . 5_567 ? O11 Cu1 Cu2 O4 169.08(16) . . . . ? O11 Cu1 Cu2 O6 142.85(15) . . . . ? O11 Cu1 Cu2 O7 -8.62(15) . . . . ? O11 Cu1 Cu2 O9 -34.83(16) . . . . ? O11 Cu1 Na1 Cu2 -110.71(11) . . . 5_567 ? O11 Cu1 Na1 Si1 150.61(11) . . . . ? O11 Cu1 Na1 Si3 -52.64(11) . . . 5_567 ? O11 Cu1 Na1 Si4 -169.46(12) . . . 5_567 ? O11 Cu1 Na1 Si6 -13.56(10) . . . . ? O11 Cu1 Na1 O1 134.81(15) . . . . ? O11 Cu1 Na1 O6 -76.15(13) . . . 5_567 ? O11 Cu1 Na1 O7 -145.80(14) . . . 5_567 ? O11 Cu1 Na1 O1S 80.1(3) . . . . ? O11 Cu1 O1 Si1 -164.7(2) . . . . ? O11 Cu1 O1 Na1 -32.70(11) . . . . ? O11 Cu1 O4 Cu2 -40.2(5) . . . . ? O11 Cu1 O4 Si2 129.3(4) . . . . ? O11 Cu1 O9 Cu2 153.53(12) . . . . ? O11 Cu1 O9 Si5 -23.8(2) . . . . ? O11 Si6 Na1 Cu1 21.49(16) . . . . ? O11 Si6 Na1 Cu2 107.54(17) . . . 5_567 ? O11 Si6 Na1 Si1 5.77(17) . . . . ? O11 Si6 Na1 Si3 149.93(17) . . . 5_567 ? O11 Si6 Na1 Si4 72.40(19) . . . 5_567 ? O11 Si6 Na1 O1 2.02(17) . . . . ? O11 Si6 Na1 O6 138.33(19) . . . 5_567 ? O11 Si6 Na1 O7 101.5(2) . . . 5_567 ? O11 Si6 Na1 O1S -128.1(2) . . . . ? O11 Si6 O10 Si5 6.7(3) . . . . ? O11 Si6 O10 Na2 -114.27(15) . . . . ? O11 Si6 O12 Si3 40.3(3) . . . 5_567 ? O11 Si6 C31 C32 -96.3(4) . . . . ? O11 Si6 C31 C36 77.4(3) . . . . ? O11 Na1 O1 Cu1 28.18(9) . . . . ? O11 Na1 O1 Si1 172.80(18) . . . . ? O11 Na1 O1S C1S 52.9(5) . . . . ? O11 Na1 O1S C4S -114.7(3) . . . . ? O12 Si3 O5 Si2 144.5(2) 5_567 . . . ? O12 Si3 O5 Na2 5.58(19) 5_567 . . 5_567 ? O12 Si3 O6 Cu2 -115.1(2) 5_567 . . . ? O12 Si3 O6 Na1 12.0(2) 5_567 . . 5_567 ? O12 Si3 C13 C14 7.4(4) 5_567 . . . ? O12 Si3 C13 C18 -167.2(3) 5_567 . . . ? O12 Si6 Na1 Cu1 -145.39(11) . . . . ? O12 Si6 Na1 Cu2 -59.34(10) . . . 5_567 ? O12 Si6 Na1 Si1 -161.11(11) . . . . ? O12 Si6 Na1 Si3 -16.96(10) . . . 5_567 ? O12 Si6 Na1 Si4 -94.48(14) . . . 5_567 ? O12 Si6 Na1 O1 -164.86(13) . . . . ? O12 Si6 Na1 O6 -28.55(12) . . . 5_567 ? O12 Si6 Na1 O7 -65.40(15) . . . 5_567 ? O12 Si6 Na1 O11 -166.9(2) . . . . ? O12 Si6 Na1 O1S 65.01(14) . . . . ? O12 Si6 O10 Si5 129.4(2) . . . . ? O12 Si6 O10 Na2 8.48(18) . . . . ? O12 Si6 O11 Cu1 -117.8(2) . . . . ? O12 Si6 O11 Na1 13.9(2) . . . . ? O12 Si6 C31 C32 141.8(4) . . . . ? O12 Si6 C31 C36 -44.5(3) . . . . ? C1 Si1 Na1 Cu1 -116.99(15) . . . . ? C1 Si1 Na1 Cu2 157.77(15) . . . 5_567 ? C1 Si1 Na1 Si3 -166.52(16) . . . 5_567 ? C1 Si1 Na1 Si4 115.33(15) . . . 5_567 ? C1 Si1 Na1 Si6 -101.21(15) . . . . ? C1 Si1 Na1 O1 -92.0(2) . . . . ? C1 Si1 Na1 O6 162.15(18) . . . 5_567 ? C1 Si1 Na1 O7 127.95(16) . . . 5_567 ? C1 Si1 Na1 O11 -98.87(16) . . . . ? C1 Si1 Na1 O1S 36.53(18) . . . . ? C1 Si1 O1 Cu1 -130.1(2) . . . . ? C1 Si1 O1 Na1 107.10(19) . . . . ? C1 Si1 O2 Si4 -161.3(3) . . . 5_567 ? C1 Si1 O3 Si2 120.2(2) . . . . ? C1 Si1 O3 Na2 -116.95(17) . . . 5_567 ? C1 C2 C3 C4 0.3(7) . . . . ? C2 C1 C6 C5 2.0(6) . . . . ? C2 C3 C4 C5 0.8(7) . . . . ? C3 C4 C5 C6 -0.5(7) . . . . ? C4 C5 C6 C1 -1.0(6) . . . . ? C6 C1 C2 C3 -1.6(6) . . . . ? C7 Si2 O3 Si1 -104.0(2) . . . . ? C7 Si2 O3 Na2 126.03(15) . . . 5_567 ? C7 Si2 O4 Cu1 96.4(2) . . . . ? C7 Si2 O4 Cu2 -97.1(2) . . . . ? C7 Si2 O5 Si3 89.0(2) . . . . ? C7 Si2 O5 Na2 -125.81(16) . . . 5_567 ? C7 C8 C9 C10 -0.2(9) . . . . ? C8 C7 C12 C11 1.4(7) . . . . ? C8 C9 C10 C11 0.9(10) . . . . ? C9 C10 C11 C12 -0.4(9) . . . . ? C10 C11 C12 C7 -0.8(8) . . . . ? C12 C7 C8 C9 -0.9(7) . . . . ? C13 Si3 O5 Si2 -101.1(2) . . . . ? C13 Si3 O5 Na2 119.96(18) . . . 5_567 ? C13 Si3 O6 Cu2 126.1(2) . . . . ? C13 Si3 O6 Na1 -106.76(18) . . . 5_567 ? C13 C14 C15 C16 -1.9(7) . . . . ? C14 C13 C18 C17 0.2(6) . . . . ? C14 C15 C16 C17 1.0(7) . . . . ? C15 C16 C17 C18 0.5(7) . . . . ? C16 C17 C18 C13 -1.0(7) . . . . ? C18 C13 C14 C15 1.2(6) . . . . ? C19 Si4 Na2 Si2 -146.82(15) . . . 5_567 ? C19 Si4 Na2 Si5 100.39(15) . . . . ? C19 Si4 Na2 O3 -122.79(16) . . . 5_567 ? C19 Si4 Na2 O5 -167.26(16) . . . 5_567 ? C19 Si4 Na2 O8 78.8(2) . . . . ? C19 Si4 Na2 O10 102.42(16) . . . . ? C19 Si4 Na2 O3S -16.66(17) . . . . ? C19 Si4 Na2 O5S 23.0(4) . . . . ? C19 Si4 O7 Cu2 -121.9(2) . . . . ? C19 Si4 O7 Na1 101.87(19) . . . 5_567 ? C19 Si4 O8 Si5 106.4(2) . . . . ? C19 Si4 O8 Na2 -120.44(17) . . . . ? C19 C20 C21 C22 -0.4(6) . . . . ? C20 C19 C24 C23 -0.9(6) . . . . ? C20 C21 C22 C23 1.1(7) . . . . ? C21 C22 C23 C24 -1.6(7) . . . . ? C22 C23 C24 C19 1.5(7) . . . . ? C24 C19 C20 C21 0.3(6) . . . . ? C25 Si5 Na2 Si2 -177.62(17) . . . 5_567 ? C25 Si5 Na2 Si4 -98.84(18) . . . . ? C25 Si5 Na2 O3 -144.88(18) . . . 5_567 ? C25 Si5 Na2 O5 150.65(18) . . . 5_567 ? C25 Si5 Na2 O8 -80.9(2) . . . . ? C25 Si5 Na2 O10 85.1(2) . . . . ? C25 Si5 Na2 O3S -31.8(2) . . . . ? C25 Si5 Na2 O5S 60.0(2) . . . . ? C25 Si5 O8 Si4 -93.8(2) . . . . ? C25 Si5 O8 Na2 127.94(15) . . . . ? C25 Si5 O9 Cu1 -89.4(2) . . . . ? C25 Si5 O9 Cu2 94.1(2) . . . . ? C25 Si5 O10 Si6 101.6(2) . . . . ? C25 Si5 O10 Na2 -128.16(14) . . . . ? C25 C26 C27 C28 -1.2(8) . . . . ? C26 C25 C30 C29 3.2(7) . . . . ? C26 C27 C28 C29 2.8(8) . . . . ? C27 C28 C29 C30 -1.3(8) . . . . ? C28 C29 C30 C25 -1.7(7) . . . . ? C30 C25 C26 C27 -1.7(7) . . . . ? C31 Si6 Na1 Cu1 115.10(14) . . . . ? C31 Si6 Na1 Cu2 -158.85(14) . . . 5_567 ? C31 Si6 Na1 Si1 99.38(14) . . . . ? C31 Si6 Na1 Si3 -116.47(14) . . . 5_567 ? C31 Si6 Na1 Si4 166.00(15) . . . 5_567 ? C31 Si6 Na1 O1 95.62(15) . . . . ? C31 Si6 Na1 O6 -128.06(15) . . . 5_567 ? C31 Si6 Na1 O7 -164.91(17) . . . 5_567 ? C31 Si6 Na1 O11 93.6(2) . . . . ? C31 Si6 Na1 O1S -34.51(17) . . . . ? C31 Si6 O10 Si5 -118.5(2) . . . . ? C31 Si6 O10 Na2 120.58(16) . . . . ? C31 Si6 O11 Cu1 125.3(2) . . . . ? C31 Si6 O11 Na1 -102.97(19) . . . . ? C31 Si6 O12 Si3 162.1(3) . . . 5_567 ? C31 C32 C33 C34 -0.1(7) . . . . ? C32 C31 C36 C35 2.0(6) . . . . ? C32 C33 C34 C35 2.2(7) . . . . ? C33 C34 C35 C36 -2.1(7) . . . . ? C34 C35 C36 C31 0.0(7) . . . . ? C36 C31 C32 C33 -1.9(6) . . . . ? O1S Na1 O1 Cu1 154.43(12) . . . . ? O1S Na1 O1 Si1 -60.9(2) . . . . ? O1S Na1 O11 Cu1 -144.62(14) . . . . ? O1S Na1 O11 Si6 65.8(2) . . . . ? O1S C1S C2S O2S -58.3(5) . . . . ? O2S C3S C4S O1S 58.6(5) . . . . ? O3S Na2 O8 Si4 82.03(16) . . . . ? O3S Na2 O8 Si5 -133.37(14) . . . . ? O3S Na2 O10 Si5 74.93(16) . . . . ? O3S Na2 O10 Si6 -146.53(15) . . . . ? O3S Na2 O5S C9S -81.2(3) . . . . ? O3S Na2 O5S C12S 85.3(4) . . . . ? O3S C5S C6S O4S -58.4(6) . . . . ? O4S C7S C8S O3S 58.1(6) . . . . ? O5S Na2 O8 Si4 155.08(18) . . . . ? O5S Na2 O8 Si5 -60.3(2) . . . . ? O5S Na2 O10 Si5 158.75(14) . . . . ? O5S Na2 O10 Si6 -62.70(17) . . . . ? O5S Na2 O3S C5S 131.2(4) . . . . ? O5S Na2 O3S C8S -89.3(3) . . . . ? O5S C9S C10S O6S 58.5(5) . . . . ? O6S C11S C12S O5S -58.4(5) . . . . ? C1S O1S C4S C3S -56.9(5) . . . . ? C2S O2S C3S C4S -58.6(5) . . . . ? C3S O2S C2S C1S 58.1(5) . . . . ? C4S O1S C1S C2S 57.1(5) . . . . ? C5S O3S C8S C7S -56.4(5) . . . . ? C6S O4S C7S C8S -59.3(5) . . . . ? C7S O4S C6S C5S 59.9(5) . . . . ? C8S O3S C5S C6S 56.1(5) . . . . ? C9S O5S C12S C11S 57.5(5) . . . . ? C10S O6S C11S C12S 58.1(5) . . . . ? C11S O6S C10S C9S -58.1(5) . . . . ? C12S O5S C9S C10S -57.4(5) . . . . ? _platon_squeeze_details ; ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.128 0.084 0.258 151 87 ' ' 2 -0.128 0.584 0.242 151 85 ' ' 3 0.128 0.416 0.758 151 88 ' ' 4 -0.128 0.916 0.742 151 86 ' ' 5 0.372 0.584 0.258 151 88 ' ' 6 0.372 0.916 0.758 151 89 ' ' 7 0.628 1.084 0.242 151 85 ' ' 8 0.628 0.416 0.742 151 85 ' ' _database_code_depnum_ccdc_archive 'CCDC 931312'