data_sad1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C152 H304 Ga8 N8 O24 S4 Si16' _chemical_formula_weight 3763.47 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' 'N' 'N' 0.0061 0.0033 '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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Tetragonal' _symmetry_space_group_name_H-M 'I-4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 29.2355(18) _cell_length_b 29.2355(18) _cell_length_c 12.9427(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11062.3(17) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 9886 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 29.68 _exptl_crystal_description 'block' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.130 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4000 _exptl_absorpt_coefficient_mu 1.135 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.6292 _exptl_absorpt_correction_T_max 0.8573 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65691 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0487 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 30.36 _reflns_number_total 16529 _reflns_number_gt 13701 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.002(7) _refine_ls_number_reflns 16529 _refine_ls_number_parameters 480 _refine_ls_number_restraints 230 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0426 _refine_ls_wR_factor_ref 0.1243 _refine_ls_wR_factor_gt 0.1172 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.191765(10) 0.548952(10) 0.06753(2) 0.02298(7) Uani 1 1 d . . . C1 C 0.16467(10) 0.50242(10) -0.0247(3) 0.0288(6) Uani 1 1 d . . . H1 H 0.1543 0.4781 0.0194 0.035 Uiso 1 1 calc R . . Si11 Si 0.20985(3) 0.47714(3) -0.10889(7) 0.03300(19) Uani 1 1 d . . . C111 C 0.19262(17) 0.41901(13) -0.1548(4) 0.0543(11) Uani 1 1 d . . . H11A H 0.1862 0.3998 -0.0964 0.065 Uiso 1 1 calc R . . H11B H 0.2171 0.4059 -0.1945 0.065 Uiso 1 1 calc R . . H11C H 0.1658 0.4215 -0.1972 0.065 Uiso 1 1 calc R . . C112 C 0.26403(13) 0.46865(15) -0.0355(3) 0.0506(10) Uani 1 1 d . . . H11D H 0.2596 0.4453 0.0157 0.061 Uiso 1 1 calc R . . H11E H 0.2725 0.4968 -0.0022 0.061 Uiso 1 1 calc R . . H11F H 0.2879 0.4595 -0.0821 0.061 Uiso 1 1 calc R . . C113 C 0.22357(17) 0.51431(16) -0.2236(4) 0.0555(10) Uani 1 1 d . . . H11G H 0.2466 0.4997 -0.2651 0.067 Uiso 1 1 calc R . . H11H H 0.2347 0.5434 -0.2001 0.067 Uiso 1 1 calc R . . H11I H 0.1964 0.5188 -0.2642 0.067 Uiso 1 1 calc R . . Si12 Si 0.11238(3) 0.52520(3) -0.09048(9) 0.0408(2) Uani 1 1 d . . . C121 C 0.06339(13) 0.5225(2) 0.0001(5) 0.0757(17) Uani 1 1 d . . . H12A H 0.0603 0.4918 0.0260 0.091 Uiso 1 1 calc R . . H12B H 0.0359 0.5311 -0.0354 0.091 Uiso 1 1 calc R . . H12C H 0.0686 0.5430 0.0567 0.091 Uiso 1 1 calc R . . C122 C 0.09540(16) 0.49148(15) -0.2081(4) 0.0554(11) Uani 1 1 d . . . H12D H 0.0903 0.4602 -0.1890 0.066 Uiso 1 1 calc R . . H12E H 0.1194 0.4930 -0.2586 0.066 Uiso 1 1 calc R . . H12F H 0.0678 0.5040 -0.2367 0.066 Uiso 1 1 calc R . . C123 C 0.12221(18) 0.58551(14) -0.1328(4) 0.0634(14) Uani 1 1 d . . . H12G H 0.0959 0.5963 -0.1697 0.076 Uiso 1 1 calc R . . H12H H 0.1485 0.5867 -0.1771 0.076 Uiso 1 1 calc R . . H12I H 0.1273 0.6045 -0.0733 0.076 Uiso 1 1 calc R . . Ga2 Ga 0.235609(10) 0.616360(10) 0.09414(3) 0.02638(8) Uani 1 1 d . . . C2 C 0.26521(11) 0.67193(11) 0.0380(3) 0.0348(7) Uani 1 1 d . . . H2 H 0.2402 0.6901 0.0129 0.042 Uiso 1 1 calc R . . Si21 Si 0.29277(4) 0.70864(3) 0.13828(10) 0.0445(2) Uani 1 1 d . . . C211 C 0.35054(15) 0.68548(16) 0.1742(4) 0.0598(12) Uani 1 1 d . . . H21A H 0.3470 0.6563 0.2073 0.072 Uiso 1 1 calc R . . H21B H 0.3654 0.7063 0.2207 0.072 Uiso 1 1 calc R . . H21C H 0.3688 0.6820 0.1131 0.072 Uiso 1 1 calc R . . C212 C 0.29874(17) 0.76865(13) 0.0885(5) 0.0631(13) Uani 1 1 d . . . H21D H 0.3229 0.7698 0.0384 0.076 Uiso 1 1 calc R . . H21E H 0.3057 0.7888 0.1448 0.076 Uiso 1 1 calc R . . H21F H 0.2706 0.7780 0.0567 0.076 Uiso 1 1 calc R . . C213 C 0.25953(17) 0.71109(16) 0.2615(4) 0.0617(12) Uani 1 1 d . . . H21G H 0.2297 0.7234 0.2481 0.074 Uiso 1 1 calc R . . H21H H 0.2752 0.7303 0.3101 0.074 Uiso 1 1 calc R . . H21I H 0.2566 0.6808 0.2896 0.074 Uiso 1 1 calc R . . Si22 Si 0.29764(3) 0.65628(3) -0.08048(9) 0.0414(2) Uani 1 1 d . . . C221 C 0.25563(19) 0.64726(18) -0.1876(4) 0.0634(12) Uani 1 1 d . . . H22A H 0.2319 0.6269 -0.1648 0.076 Uiso 1 1 calc R . . H22B H 0.2710 0.6342 -0.2461 0.076 Uiso 1 1 calc R . . H22C H 0.2424 0.6761 -0.2069 0.076 Uiso 1 1 calc R . . C222 C 0.33186(17) 0.60304(15) -0.0592(5) 0.0636(13) Uani 1 1 d . . . H22D H 0.3412 0.6014 0.0118 0.076 Uiso 1 1 calc R . . H22E H 0.3584 0.6036 -0.1027 0.076 Uiso 1 1 calc R . . H22F H 0.3135 0.5768 -0.0758 0.076 Uiso 1 1 calc R . . C223 C 0.33961(16) 0.70119(17) -0.1250(4) 0.0601(12) Uani 1 1 d . . . H22G H 0.3238 0.7295 -0.1366 0.072 Uiso 1 1 calc R . . H22H H 0.3538 0.6914 -0.1881 0.072 Uiso 1 1 calc R . . H22I H 0.3626 0.7055 -0.0730 0.072 Uiso 1 1 calc R . . O1 O 0.08006(7) 0.36124(7) 0.35841(18) 0.0266(4) Uani 1 1 d . . . O2 O 0.14308(7) 0.31922(7) 0.33046(19) 0.0311(5) Uani 1 1 d . . . C11 C 0.12072(9) 0.35648(9) 0.3271(2) 0.0242(5) Uani 1 1 d . . . C61 C 0.19179(10) 0.47635(9) 0.2272(2) 0.0245(5) Uani 1 1 d . . . C62 C 0.21318(10) 0.43344(10) 0.2222(3) 0.0301(6) Uani 1 1 d . . . H62 H 0.2440 0.4310 0.1972 0.036 Uiso 1 1 calc R . . C63 C 0.18974(10) 0.39476(10) 0.2533(3) 0.0293(6) Uani 1 1 d . . . H63 H 0.2047 0.3656 0.2510 0.035 Uiso 1 1 calc R . . C64 C 0.14485(10) 0.39742(9) 0.2877(2) 0.0245(5) Uani 1 1 d . . . C65 C 0.12314(11) 0.43996(10) 0.2890(3) 0.0338(7) Uani 1 1 d . . . H65 H 0.0919 0.4423 0.3111 0.041 Uiso 1 1 calc R . . C66 C 0.14670(11) 0.47902(10) 0.2583(3) 0.0346(7) Uani 1 1 d . . . H66 H 0.1315 0.5081 0.2588 0.042 Uiso 1 1 calc R . . N1 N 0.21494(8) 0.51695(8) 0.1950(2) 0.0267(5) Uani 1 1 d . . . C12 C 0.24694(10) 0.53374(10) 0.2574(3) 0.0305(6) Uani 1 1 d . . . N2 N 0.25918(11) 0.51368(11) 0.3447(3) 0.0425(7) Uani 1 1 d . . . H210 H 0.2388 0.4827 0.3568 0.050 Uiso 1 1 d . . . H220 H 0.2810 0.5380 0.3901 0.050 Uiso 1 1 d . . . S1 S 0.27703(3) 0.58465(3) 0.23123(8) 0.03740(18) Uani 1 1 d . . . O3 O 0.1505(2) 0.5839(2) 0.3847(4) 0.1185(17) Uani 1 1 d DU . . C31 C 0.1783(3) 0.6109(2) 0.4477(5) 0.106(2) Uani 1 1 d DU . . H31A H 0.1658 0.6411 0.4527 0.128 Uiso 1 1 calc R . . H31B H 0.2084 0.6130 0.4182 0.128 Uiso 1 1 calc R . . C32 C 0.1810(3) 0.5900(4) 0.5515(7) 0.141(4) Uani 1 1 d DU . . H32A H 0.1796 0.6128 0.6048 0.169 Uiso 1 1 calc R . . H32B H 0.2085 0.5724 0.5596 0.169 Uiso 1 1 calc R . . C33 C 0.1387(3) 0.5593(4) 0.5529(9) 0.151(4) Uani 1 1 d DU . . H33A H 0.1194 0.5655 0.6113 0.182 Uiso 1 1 calc R . . H33B H 0.1466 0.5275 0.5517 0.182 Uiso 1 1 calc R . . C34 C 0.1165(2) 0.5747(4) 0.4512(6) 0.120(3) Uani 1 1 d DU . . H34A H 0.0972 0.5510 0.4244 0.144 Uiso 1 1 calc R . . H34B H 0.0982 0.6016 0.4623 0.144 Uiso 1 1 calc R . . O4 O 0.24267(17) 0.43619(15) 0.4791(4) 0.0966(14) Uani 1 1 d DU . . C41 C 0.2052(2) 0.41934(19) 0.5379(4) 0.0852(17) Uani 1 1 d DU . . H41A H 0.1771 0.4237 0.5008 0.102 Uiso 1 1 calc R . . H41B H 0.2032 0.4353 0.6025 0.102 Uiso 1 1 calc R . . C42 C 0.2134(2) 0.37037(19) 0.5557(5) 0.0814(16) Uani 1 1 d DU . . H42A H 0.2136 0.3637 0.6284 0.098 Uiso 1 1 calc R . . H42B H 0.1901 0.3523 0.5232 0.098 Uiso 1 1 calc R . . C43 C 0.2576(3) 0.3608(3) 0.5108(9) 0.143(4) Uani 1 1 d DU . . H43A H 0.2776 0.3486 0.5628 0.171 Uiso 1 1 calc R . . H43B H 0.2544 0.3382 0.4574 0.171 Uiso 1 1 calc R . . C44 C 0.2770(2) 0.4014(3) 0.4685(9) 0.144(4) Uani 1 1 d DU . . H44A H 0.2847 0.3970 0.3971 0.173 Uiso 1 1 calc R . . H44B H 0.3042 0.4098 0.5055 0.173 Uiso 1 1 calc R . . O5 O 0.3166(4) 0.5541(4) 0.4973(9) 0.093(4) Uiso 0.50 1 d PD A -1 C51 C 0.3332(5) 0.5268(4) 0.5689(9) 0.083(3) Uiso 0.50 1 d PD A -1 H51A H 0.3589 0.5083 0.5417 0.083 Uiso 0.50 1 calc PR A -1 H51B H 0.3093 0.5061 0.5960 0.083 Uiso 0.50 1 calc PR A -1 C52 C 0.3487(7) 0.5581(5) 0.6477(12) 0.126(6) Uiso 0.50 1 d PD A -1 H52A H 0.3766 0.5471 0.6779 0.126 Uiso 0.50 1 calc PR A -1 H52B H 0.3262 0.5605 0.7013 0.126 Uiso 0.50 1 calc PR A -1 C53 C 0.3563(5) 0.6029(4) 0.6008(11) 0.094(4) Uiso 0.50 1 d PD A -1 H53A H 0.3467 0.6271 0.6462 0.094 Uiso 0.50 1 calc PR A -1 H53B H 0.3880 0.6073 0.5838 0.094 Uiso 0.50 1 calc PR A -1 C54 C 0.3281(7) 0.6015(5) 0.5078(13) 0.120(6) Uiso 0.50 1 d PD A -1 H54A H 0.3010 0.6198 0.5159 0.120 Uiso 0.50 1 calc PR A -1 H54B H 0.3448 0.6121 0.4487 0.120 Uiso 0.50 1 calc PR A -1 O5A O 0.3303(3) 0.5488(3) 0.4797(7) 0.067(2) Uiso 0.50 1 d PD B -2 C51A C 0.3691(5) 0.5646(6) 0.4500(15) 0.129(6) Uiso 0.50 1 d PD B -2 H51C H 0.3679 0.5712 0.3774 0.129 Uiso 0.50 1 calc PR B -2 H51D H 0.3924 0.5420 0.4613 0.129 Uiso 0.50 1 calc PR B -2 C52A C 0.3802(8) 0.6058(8) 0.506(2) 0.198(12) Uiso 0.50 1 d PD B -2 H52C H 0.3903 0.6291 0.4594 0.198 Uiso 0.50 1 calc PR B -2 H52D H 0.4046 0.5997 0.5543 0.198 Uiso 0.50 1 calc PR B -2 C53A C 0.3396(11) 0.6216(9) 0.563(3) 0.28(2) Uiso 0.50 1 d PD B -2 H53C H 0.3468 0.6292 0.6329 0.280 Uiso 0.50 1 calc PR B -2 H53D H 0.3260 0.6477 0.5296 0.280 Uiso 0.50 1 calc PR B -2 C54A C 0.3099(6) 0.5821(6) 0.5571(16) 0.133(6) Uiso 0.50 1 d PD B -2 H54C H 0.2798 0.5912 0.5354 0.133 Uiso 0.50 1 calc PR B -2 H54D H 0.3075 0.5680 0.6238 0.133 Uiso 0.50 1 calc PR B -2 O7 O 0.3411(6) 0.4567(6) 0.6762(15) 0.202(7) Uiso 0.50 1 d PD C -2 C710 C 0.3692(6) 0.4291(6) 0.6263(12) 0.110(5) Uiso 0.50 1 d PD C -2 H71A H 0.3808 0.4436 0.5623 0.110 Uiso 0.50 1 calc PR C -2 H71B H 0.3540 0.3999 0.6085 0.110 Uiso 0.50 1 calc PR C -2 C720 C 0.4054(8) 0.4222(9) 0.6999(18) 0.182(10) Uiso 0.50 1 d PD C -2 H72A H 0.4353 0.4290 0.6673 0.182 Uiso 0.50 1 calc PR C -2 H72B H 0.4057 0.3899 0.7229 0.182 Uiso 0.50 1 calc PR C -2 C730 C 0.3984(7) 0.4522(7) 0.7887(15) 0.148(7) Uiso 0.50 1 d PD C -2 H73A H 0.4276 0.4656 0.8133 0.148 Uiso 0.50 1 calc PR C -2 H73B H 0.3832 0.4361 0.8464 0.148 Uiso 0.50 1 calc PR C -2 C740 C 0.3684(6) 0.4872(5) 0.7421(15) 0.123(6) Uiso 0.50 1 d PD C -2 H74A H 0.3495 0.5030 0.7944 0.123 Uiso 0.50 1 calc PR C -2 H74B H 0.3858 0.5099 0.7012 0.123 Uiso 0.50 1 calc PR C -2 O6 O 0.4626(6) 0.5709(5) 0.8661(14) 0.177(6) Uiso 0.50 1 d PD . . C610 C 0.4806(7) 0.6094(6) 0.9095(12) 0.124(6) Uiso 0.50 1 d PD . . H61A H 0.5116 0.6042 0.9309 0.124 Uiso 0.50 1 calc PR . . H61B H 0.4630 0.6185 0.9685 0.124 Uiso 0.50 1 calc PR . . C620 C 0.4788(6) 0.6424(5) 0.8334(11) 0.102(4) Uiso 0.50 1 d PD . . H62A H 0.5079 0.6574 0.8297 0.102 Uiso 0.50 1 calc PR . . H62B H 0.4564 0.6649 0.8523 0.102 Uiso 0.50 1 calc PR . . C630 C 0.4681(7) 0.6252(6) 0.7372(12) 0.124(6) Uiso 0.50 1 d PD . . H63A H 0.4452 0.6433 0.7033 0.124 Uiso 0.50 1 calc PR . . H63B H 0.4946 0.6229 0.6937 0.124 Uiso 0.50 1 calc PR . . C640 C 0.4516(7) 0.5828(6) 0.7637(14) 0.135(6) Uiso 0.50 1 d PD . . H64A H 0.4641 0.5603 0.7176 0.135 Uiso 0.50 1 calc PR . . H64B H 0.4189 0.5826 0.7557 0.135 Uiso 0.50 1 calc PR . . 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 Ga1 0.01920(13) 0.01751(13) 0.03222(15) -0.00040(11) 0.00185(12) -0.00080(10) C1 0.0285(14) 0.0209(12) 0.0371(16) -0.0037(11) -0.0027(12) 0.0008(11) Si11 0.0376(5) 0.0264(4) 0.0350(4) -0.0029(3) 0.0028(4) 0.0056(3) C111 0.067(3) 0.0352(19) 0.061(3) -0.0168(18) 0.001(2) 0.0078(18) C112 0.0393(19) 0.055(2) 0.057(2) -0.0087(19) 0.0028(17) 0.0184(17) C113 0.064(3) 0.051(2) 0.052(2) 0.0078(19) 0.013(2) 0.003(2) Si12 0.0308(4) 0.0327(4) 0.0588(6) -0.0137(4) -0.0146(4) 0.0038(3) C121 0.0251(18) 0.088(4) 0.114(4) -0.047(3) 0.002(2) -0.005(2) C122 0.060(3) 0.044(2) 0.062(3) -0.0166(19) -0.026(2) 0.0070(19) C123 0.070(3) 0.0358(19) 0.084(3) -0.003(2) -0.045(3) 0.0116(19) Ga2 0.01894(13) 0.01919(14) 0.04100(18) 0.00167(12) 0.00458(12) -0.00316(11) C2 0.0265(14) 0.0244(13) 0.054(2) 0.0062(13) 0.0056(13) -0.0056(11) Si21 0.0379(5) 0.0288(4) 0.0669(7) -0.0021(4) 0.0048(5) -0.0134(4) C211 0.043(2) 0.049(2) 0.088(3) 0.007(2) -0.005(2) -0.0137(18) C212 0.061(2) 0.0326(18) 0.096(4) 0.002(2) -0.001(3) -0.0173(17) C213 0.059(3) 0.047(2) 0.079(3) -0.023(2) 0.016(2) -0.022(2) Si22 0.0380(5) 0.0349(4) 0.0513(6) 0.0118(4) 0.0107(4) -0.0056(4) C221 0.068(3) 0.059(3) 0.064(3) 0.012(2) 0.001(2) -0.017(2) C222 0.060(3) 0.048(2) 0.082(3) 0.009(2) 0.035(3) 0.0146(19) C223 0.052(2) 0.063(3) 0.066(3) 0.019(2) 0.016(2) -0.018(2) O1 0.0186(9) 0.0183(9) 0.0430(12) 0.0038(8) 0.0024(8) 0.0001(7) O2 0.0230(10) 0.0183(9) 0.0520(14) 0.0070(9) 0.0069(9) 0.0028(8) C11 0.0212(12) 0.0197(12) 0.0315(14) 0.0011(10) 0.0019(10) 0.0023(10) C61 0.0229(12) 0.0198(12) 0.0308(14) 0.0010(10) 0.0015(11) -0.0021(10) C62 0.0230(13) 0.0240(13) 0.0433(17) 0.0017(12) 0.0079(12) 0.0014(10) C63 0.0250(13) 0.0201(12) 0.0427(17) 0.0012(12) 0.0056(12) 0.0045(10) C64 0.0234(12) 0.0227(12) 0.0273(13) 0.0033(10) 0.0007(10) -0.0001(10) C65 0.0254(14) 0.0238(13) 0.052(2) 0.0061(13) 0.0097(13) 0.0043(11) C66 0.0319(15) 0.0203(12) 0.052(2) 0.0050(13) 0.0101(14) 0.0047(11) N1 0.0231(11) 0.0203(11) 0.0368(13) 0.0029(9) 0.0028(10) -0.0024(9) C12 0.0278(14) 0.0239(13) 0.0400(17) -0.0006(12) -0.0010(12) -0.0024(11) N2 0.0464(17) 0.0370(15) 0.0441(17) 0.0072(13) -0.0125(14) -0.0112(13) S1 0.0304(4) 0.0280(4) 0.0539(5) 0.0056(3) -0.0109(3) -0.0093(3) O3 0.121(4) 0.131(5) 0.104(4) -0.008(3) -0.012(3) 0.005(3) C31 0.162(7) 0.075(4) 0.082(4) 0.005(3) -0.028(4) -0.013(4) C32 0.108(6) 0.209(10) 0.106(6) 0.048(6) -0.030(5) -0.025(6) C33 0.133(7) 0.135(7) 0.186(8) 0.080(7) 0.049(6) -0.001(5) C34 0.075(4) 0.175(8) 0.110(5) -0.055(5) 0.013(4) 0.003(4) O4 0.112(3) 0.089(3) 0.089(3) 0.049(2) -0.022(3) -0.035(2) C41 0.126(5) 0.072(3) 0.057(3) 0.003(3) -0.001(3) -0.028(3) C42 0.098(4) 0.067(3) 0.079(4) 0.014(3) 0.003(3) -0.025(3) C43 0.143(7) 0.100(5) 0.185(9) 0.060(6) 0.049(7) 0.018(5) C44 0.076(4) 0.163(7) 0.194(10) 0.116(7) -0.009(5) 0.004(4) _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 Ga1 C1 1.975(3) . ? Ga1 N1 2.014(3) . ? Ga1 O1 2.036(2) 8 ? Ga1 Ga2 2.3760(4) . ? C1 Si11 1.865(3) . ? C1 Si12 1.873(3) . ? C1 H1 0.9600 . ? Si11 C112 1.864(4) . ? Si11 C111 1.870(4) . ? Si11 C113 1.883(4) . ? C111 H11A 0.9599 . ? C111 H11B 0.9599 . ? C111 H11C 0.9599 . ? C112 H11D 0.9599 . ? C112 H11E 0.9599 . ? C112 H11F 0.9599 . ? C113 H11G 0.9599 . ? C113 H11H 0.9599 . ? C113 H11I 0.9599 . ? Si12 C121 1.853(5) . ? Si12 C123 1.868(5) . ? Si12 C122 1.880(4) . ? C121 H12A 0.9599 . ? C121 H12B 0.9599 . ? C121 H12C 0.9599 . ? C122 H12D 0.9599 . ? C122 H12E 0.9599 . ? C122 H12F 0.9599 . ? C123 H12G 0.9599 . ? C123 H12H 0.9599 . ? C123 H12I 0.9599 . ? Ga2 C2 1.979(3) . ? Ga2 O2 2.033(2) 8 ? Ga2 S1 2.3396(9) . ? C2 Si22 1.860(4) . ? C2 Si21 1.867(4) . ? C2 H2 0.9600 . ? Si21 C213 1.869(5) . ? Si21 C212 1.877(4) . ? Si21 C211 1.878(5) . ? C211 H21A 0.9599 . ? C211 H21B 0.9599 . ? C211 H21C 0.9599 . ? C212 H21D 0.9599 . ? C212 H21E 0.9599 . ? C212 H21F 0.9599 . ? C213 H21G 0.9599 . ? C213 H21H 0.9599 . ? C213 H21I 0.9599 . ? Si22 C222 1.871(4) . ? Si22 C221 1.871(5) . ? Si22 C223 1.887(4) . ? C221 H22A 0.9599 . ? C221 H22B 0.9599 . ? C221 H22C 0.9599 . ? C222 H22D 0.9599 . ? C222 H22E 0.9599 . ? C222 H22F 0.9599 . ? C223 H22G 0.9599 . ? C223 H22H 0.9599 . ? C223 H22I 0.9599 . ? O1 C11 1.263(3) . ? O1 Ga1 2.036(2) 7_455 ? O2 C11 1.271(3) . ? O2 Ga2 2.033(2) 7_455 ? C11 C64 1.480(4) . ? C61 C66 1.381(4) . ? C61 C62 1.403(4) . ? C61 N1 1.428(3) . ? C62 C63 1.382(4) . ? C62 H62 0.9600 . ? C63 C64 1.388(4) . ? C63 H63 0.9600 . ? C64 C65 1.396(4) . ? C65 C66 1.391(4) . ? C65 H65 0.9600 . ? C66 H66 0.9600 . ? N1 C12 1.330(4) . ? C12 N2 1.322(4) . ? C12 S1 1.762(3) . ? N2 H210 1.0954 . ? N2 H220 1.1213 . ? O3 C34 1.342(8) . ? O3 C31 1.396(8) . ? C31 C32 1.479(9) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C32 C33 1.527(10) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C33 C34 1.534(11) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? O4 C41 1.421(7) . ? O4 C44 1.435(9) . ? C41 C42 1.470(7) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C42 C43 1.444(9) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C43 C44 1.426(9) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? O5 C51 1.316(12) . ? O5 C54 1.430(13) . ? C51 C52 1.443(14) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.461(14) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C53 C54 1.461(14) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? O5A C51A 1.282(13) . ? O5A C54A 1.521(13) . ? C51A C52A 1.447(15) . ? C51A H51C 0.9600 . ? C51A H51D 0.9600 . ? C52A C53A 1.468(16) . ? C52A H52C 0.9600 . ? C52A H52D 0.9600 . ? C53A C54A 1.445(16) . ? C53A H53C 0.9600 . ? C53A H53D 0.9600 . ? C54A H54C 0.9600 . ? C54A H54D 0.9600 . ? O7 C710 1.320(14) . ? O7 C740 1.470(14) . ? C710 C720 1.440(15) . ? C710 H71A 0.9900 . ? C710 H71B 0.9900 . ? C720 C730 1.460(16) . ? C720 H72A 0.9900 . ? C720 H72B 0.9900 . ? C730 C740 1.476(15) . ? C730 H73A 0.9900 . ? C730 H73B 0.9900 . ? C740 H74A 0.9900 . ? C740 H74B 0.9900 . ? O6 C610 1.361(14) . ? O6 C640 1.407(14) . ? C610 C620 1.379(14) . ? C610 H61A 0.9600 . ? C610 H61B 0.9600 . ? C620 C630 1.380(14) . ? C620 H62A 0.9600 . ? C620 H62B 0.9600 . ? C630 C640 1.372(14) . ? C630 H63A 0.9600 . ? C630 H63B 0.9600 . ? C640 H64A 0.9600 . ? C640 H64B 0.9600 . ? 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 C1 Ga1 N1 108.05(12) . . ? C1 Ga1 O1 106.66(11) . 8 ? N1 Ga1 O1 94.47(10) . 8 ? C1 Ga1 Ga2 151.06(10) . . ? N1 Ga1 Ga2 94.88(7) . . ? O1 Ga1 Ga2 88.39(6) 8 . ? Si11 C1 Si12 116.95(18) . . ? Si11 C1 Ga1 110.00(15) . . ? Si12 C1 Ga1 110.93(14) . . ? Si11 C1 H1 106.1 . . ? Si12 C1 H1 106.1 . . ? Ga1 C1 H1 106.1 . . ? C112 Si11 C1 110.89(17) . . ? C112 Si11 C111 105.7(2) . . ? C1 Si11 C111 110.81(18) . . ? C112 Si11 C113 107.3(2) . . ? C1 Si11 C113 112.52(18) . . ? C111 Si11 C113 109.3(2) . . ? Si11 C111 H11A 109.5 . . ? Si11 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? Si11 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? Si11 C112 H11D 109.5 . . ? Si11 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? Si11 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? Si11 C113 H11G 109.5 . . ? Si11 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? Si11 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C121 Si12 C123 110.2(3) . . ? C121 Si12 C1 109.1(2) . . ? C123 Si12 C1 110.09(17) . . ? C121 Si12 C122 106.6(2) . . ? C123 Si12 C122 107.3(2) . . ? C1 Si12 C122 113.41(17) . . ? Si12 C121 H12A 109.5 . . ? Si12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? Si12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? Si12 C122 H12D 109.5 . . ? Si12 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? Si12 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? Si12 C123 H12G 109.5 . . ? Si12 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? Si12 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C2 Ga2 O2 101.86(11) . 8 ? C2 Ga2 S1 112.17(11) . . ? O2 Ga2 S1 101.32(8) 8 . ? C2 Ga2 Ga1 149.73(11) . . ? O2 Ga2 Ga1 87.87(6) 8 . ? S1 Ga2 Ga1 93.47(2) . . ? Si22 C2 Si21 119.63(17) . . ? Si22 C2 Ga2 108.88(16) . . ? Si21 C2 Ga2 113.93(19) . . ? Si22 C2 H2 104.2 . . ? Si21 C2 H2 104.2 . . ? Ga2 C2 H2 104.2 . . ? C2 Si21 C213 113.00(17) . . ? C2 Si21 C212 109.8(2) . . ? C213 Si21 C212 107.8(2) . . ? C2 Si21 C211 110.7(2) . . ? C213 Si21 C211 105.7(3) . . ? C212 Si21 C211 109.8(2) . . ? Si21 C211 H21A 109.5 . . ? Si21 C211 H21B 109.5 . . ? H21A C211 H21B 109.5 . . ? Si21 C211 H21C 109.5 . . ? H21A C211 H21C 109.5 . . ? H21B C211 H21C 109.5 . . ? Si21 C212 H21D 109.5 . . ? Si21 C212 H21E 109.5 . . ? H21D C212 H21E 109.5 . . ? Si21 C212 H21F 109.5 . . ? H21D C212 H21F 109.5 . . ? H21E C212 H21F 109.5 . . ? Si21 C213 H21G 109.5 . . ? Si21 C213 H21H 109.5 . . ? H21G C213 H21H 109.5 . . ? Si21 C213 H21I 109.5 . . ? H21G C213 H21I 109.5 . . ? H21H C213 H21I 109.5 . . ? C2 Si22 C222 110.8(2) . . ? C2 Si22 C221 108.1(2) . . ? C222 Si22 C221 110.0(3) . . ? C2 Si22 C223 114.3(2) . . ? C222 Si22 C223 106.0(2) . . ? C221 Si22 C223 107.4(2) . . ? Si22 C221 H22A 109.5 . . ? Si22 C221 H22B 109.5 . . ? H22A C221 H22B 109.5 . . ? Si22 C221 H22C 109.5 . . ? H22A C221 H22C 109.5 . . ? H22B C221 H22C 109.5 . . ? Si22 C222 H22D 109.5 . . ? Si22 C222 H22E 109.5 . . ? H22D C222 H22E 109.5 . . ? Si22 C222 H22F 109.5 . . ? H22D C222 H22F 109.5 . . ? H22E C222 H22F 109.5 . . ? Si22 C223 H22G 109.5 . . ? Si22 C223 H22H 109.5 . . ? H22G C223 H22H 109.5 . . ? Si22 C223 H22I 109.5 . . ? H22G C223 H22I 109.5 . . ? H22H C223 H22I 109.5 . . ? C11 O1 Ga1 119.17(18) . 7_455 ? C11 O2 Ga2 119.63(19) . 7_455 ? O1 C11 O2 124.6(3) . . ? O1 C11 C64 118.0(2) . . ? O2 C11 C64 117.4(2) . . ? C66 C61 C62 119.3(3) . . ? C66 C61 N1 119.4(2) . . ? C62 C61 N1 121.2(2) . . ? C63 C62 C61 119.8(3) . . ? C63 C62 H62 120.1 . . ? C61 C62 H62 120.1 . . ? C62 C63 C64 121.1(3) . . ? C62 C63 H63 119.5 . . ? C64 C63 H63 119.5 . . ? C63 C64 C65 118.9(3) . . ? C63 C64 C11 121.1(3) . . ? C65 C64 C11 120.0(3) . . ? C66 C65 C64 120.2(3) . . ? C66 C65 H65 119.9 . . ? C64 C65 H65 119.9 . . ? C61 C66 C65 120.6(3) . . ? C61 C66 H66 119.7 . . ? C65 C66 H66 119.7 . . ? C12 N1 C61 117.6(3) . . ? C12 N1 Ga1 124.2(2) . . ? C61 N1 Ga1 117.72(19) . . ? N2 C12 N1 123.1(3) . . ? N2 C12 S1 113.8(2) . . ? N1 C12 S1 123.1(2) . . ? C12 N2 H210 110.0 . . ? C12 N2 H220 108.7 . . ? H210 N2 H220 139.4 . . ? C12 S1 Ga2 102.84(11) . . ? C34 O3 C31 99.7(6) . . ? O3 C31 C32 109.1(6) . . ? O3 C31 H31A 109.9 . . ? C32 C31 H31A 109.9 . . ? O3 C31 H31B 109.9 . . ? C32 C31 H31B 109.9 . . ? H31A C31 H31B 108.3 . . ? C31 C32 C33 102.1(7) . . ? C31 C32 H32A 111.3 . . ? C33 C32 H32A 111.3 . . ? C31 C32 H32B 111.3 . . ? C33 C32 H32B 111.3 . . ? H32A C32 H32B 109.2 . . ? C32 C33 C34 99.3(6) . . ? C32 C33 H33A 111.9 . . ? C34 C33 H33A 111.9 . . ? C32 C33 H33B 111.9 . . ? C34 C33 H33B 111.9 . . ? H33A C33 H33B 109.6 . . ? O3 C34 C33 107.2(6) . . ? O3 C34 H34A 110.3 . . ? C33 C34 H34A 110.3 . . ? O3 C34 H34B 110.3 . . ? C33 C34 H34B 110.3 . . ? H34A C34 H34B 108.5 . . ? C41 O4 C44 110.1(5) . . ? O4 C41 C42 107.2(5) . . ? O4 C41 H41A 110.3 . . ? C42 C41 H41A 110.3 . . ? O4 C41 H41B 110.3 . . ? C42 C41 H41B 110.3 . . ? H41A C41 H41B 108.5 . . ? C43 C42 C41 105.8(5) . . ? C43 C42 H42A 110.6 . . ? C41 C42 H42A 110.6 . . ? C43 C42 H42B 110.6 . . ? C41 C42 H42B 110.6 . . ? H42A C42 H42B 108.7 . . ? C44 C43 C42 110.4(7) . . ? C44 C43 H43A 109.6 . . ? C42 C43 H43A 109.6 . . ? C44 C43 H43B 109.6 . . ? C42 C43 H43B 109.6 . . ? H43A C43 H43B 108.1 . . ? C43 C44 O4 106.0(6) . . ? C43 C44 H44A 110.5 . . ? O4 C44 H44A 110.5 . . ? C43 C44 H44B 110.5 . . ? O4 C44 H44B 110.5 . . ? H44A C44 H44B 108.7 . . ? C51 O5 C54 115.8(10) . . ? O5 C51 C52 103.2(10) . . ? O5 C51 H51A 111.1 . . ? C52 C51 H51A 111.1 . . ? O5 C51 H51B 111.1 . . ? C52 C51 H51B 111.1 . . ? H51A C51 H51B 109.1 . . ? C51 C52 C53 108.8(11) . . ? C51 C52 H52A 109.9 . . ? C53 C52 H52A 109.9 . . ? C51 C52 H52B 109.9 . . ? C53 C52 H52B 109.9 . . ? H52A C52 H52B 108.3 . . ? C54 C53 C52 103.3(11) . . ? C54 C53 H53A 111.1 . . ? C52 C53 H53A 111.1 . . ? C54 C53 H53B 111.1 . . ? C52 C53 H53B 111.1 . . ? H53A C53 H53B 109.1 . . ? O5 C54 C53 103.8(11) . . ? O5 C54 H54A 111.0 . . ? C53 C54 H54A 111.0 . . ? O5 C54 H54B 111.0 . . ? C53 C54 H54B 111.0 . . ? H54A C54 H54B 109.0 . . ? C51A O5A C54A 108.2(10) . . ? O5A C51A C52A 110.4(13) . . ? O5A C51A H51C 109.6 . . ? C52A C51A H51C 109.6 . . ? O5A C51A H51D 109.6 . . ? C52A C51A H51D 109.6 . . ? H51C C51A H51D 108.1 . . ? C51A C52A C53A 109.2(14) . . ? C51A C52A H52C 109.8 . . ? C53A C52A H52C 109.8 . . ? C51A C52A H52D 109.8 . . ? C53A C52A H52D 109.8 . . ? H52C C52A H52D 108.3 . . ? C54A C53A C52A 102.2(14) . . ? C54A C53A H53C 111.3 . . ? C52A C53A H53C 111.3 . . ? C54A C53A H53D 111.3 . . ? C52A C53A H53D 111.3 . . ? H53C C53A H53D 109.2 . . ? C53A C54A O5A 108.0(12) . . ? C53A C54A H54C 110.1 . . ? O5A C54A H54C 110.1 . . ? C53A C54A H54D 110.1 . . ? O5A C54A H54D 110.1 . . ? H54C C54A H54D 108.4 . . ? C710 O7 C740 108.4(13) . . ? O7 C710 C720 102.7(12) . . ? O7 C710 H71A 111.2 . . ? C720 C710 H71A 111.2 . . ? O7 C710 H71B 111.2 . . ? C720 C710 H71B 111.2 . . ? H71A C710 H71B 109.1 . . ? C710 C720 C730 109.5(13) . . ? C710 C720 H72A 109.8 . . ? C730 C720 H72A 109.8 . . ? C710 C720 H72B 109.8 . . ? C730 C720 H72B 109.8 . . ? H72A C720 H72B 108.2 . . ? C720 C730 C740 100.3(13) . . ? C720 C730 H73A 111.7 . . ? C740 C730 H73A 111.7 . . ? C720 C730 H73B 111.7 . . ? C740 C730 H73B 111.7 . . ? H73A C730 H73B 109.5 . . ? O7 C740 C730 98.1(12) . . ? O7 C740 H74A 112.2 . . ? C730 C740 H74A 112.2 . . ? O7 C740 H74B 112.2 . . ? C730 C740 H74B 112.2 . . ? H74A C740 H74B 109.8 . . ? C610 O6 C640 105.9(12) . . ? O6 C610 C620 105.6(12) . . ? O6 C610 H61A 110.6 . . ? C620 C610 H61A 110.6 . . ? O6 C610 H61B 110.6 . . ? C620 C610 H61B 110.6 . . ? H61A C610 H61B 108.8 . . ? C610 C620 C630 113.4(12) . . ? C610 C620 H62A 108.9 . . ? C630 C620 H62A 108.9 . . ? C610 C620 H62B 108.9 . . ? C630 C620 H62B 108.9 . . ? H62A C620 H62B 107.7 . . ? C640 C630 C620 100.5(12) . . ? C640 C630 H63A 111.7 . . ? C620 C630 H63A 111.7 . . ? C640 C630 H63B 111.7 . . ? C620 C630 H63B 111.7 . . ? H63A C630 H63B 109.4 . . ? C630 C640 O6 112.2(13) . . ? C630 C640 H64A 109.2 . . ? O6 C640 H64A 109.2 . . ? C630 C640 H64B 109.2 . . ? O6 C640 H64B 109.2 . . ? H64A C640 H64B 107.9 . . ? 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 N1 Ga1 C1 Si11 -86.82(16) . . . . ? O1 Ga1 C1 Si11 172.63(13) 8 . . . ? Ga2 Ga1 C1 Si11 53.9(3) . . . . ? N1 Ga1 C1 Si12 142.22(15) . . . . ? O1 Ga1 C1 Si12 41.67(18) 8 . . . ? Ga2 Ga1 C1 Si12 -77.1(2) . . . . ? Si12 C1 Si11 C112 167.0(2) . . . . ? Ga1 C1 Si11 C112 39.3(2) . . . . ? Si12 C1 Si11 C111 -75.9(2) . . . . ? Ga1 C1 Si11 C111 156.4(2) . . . . ? Si12 C1 Si11 C113 46.8(2) . . . . ? Ga1 C1 Si11 C113 -80.9(2) . . . . ? Si11 C1 Si12 C121 153.2(2) . . . . ? Ga1 C1 Si12 C121 -79.6(2) . . . . ? Si11 C1 Si12 C123 -85.8(3) . . . . ? Ga1 C1 Si12 C123 41.5(3) . . . . ? Si11 C1 Si12 C122 34.5(3) . . . . ? Ga1 C1 Si12 C122 161.8(2) . . . . ? C1 Ga1 Ga2 C2 13.9(3) . . . . ? N1 Ga1 Ga2 C2 156.8(2) . . . . ? O1 Ga1 Ga2 C2 -108.9(2) 8 . . . ? C1 Ga1 Ga2 O2 124.07(19) . . . 8 ? N1 Ga1 Ga2 O2 -93.09(10) . . . 8 ? O1 Ga1 Ga2 O2 1.26(10) 8 . . 8 ? C1 Ga1 Ga2 S1 -134.72(18) . . . . ? N1 Ga1 Ga2 S1 8.13(8) . . . . ? O1 Ga1 Ga2 S1 102.48(7) 8 . . . ? O2 Ga2 C2 Si22 -153.09(15) 8 . . . ? S1 Ga2 C2 Si22 99.32(16) . . . . ? Ga1 Ga2 C2 Si22 -46.5(3) . . . . ? O2 Ga2 C2 Si21 70.56(18) 8 . . . ? S1 Ga2 C2 Si21 -37.03(19) . . . . ? Ga1 Ga2 C2 Si21 177.10(5) . . . . ? Si22 C2 Si21 C213 -168.8(2) . . . . ? Ga2 C2 Si21 C213 -37.5(3) . . . . ? Si22 C2 Si21 C212 70.9(3) . . . . ? Ga2 C2 Si21 C212 -157.9(2) . . . . ? Si22 C2 Si21 C211 -50.5(3) . . . . ? Ga2 C2 Si21 C211 80.8(2) . . . . ? Si21 C2 Si22 C222 87.8(3) . . . . ? Ga2 C2 Si22 C222 -45.6(3) . . . . ? Si21 C2 Si22 C221 -151.5(2) . . . . ? Ga2 C2 Si22 C221 75.1(2) . . . . ? Si21 C2 Si22 C223 -31.9(3) . . . . ? Ga2 C2 Si22 C223 -165.4(2) . . . . ? Ga1 O1 C11 O2 6.3(4) 7_455 . . . ? Ga1 O1 C11 C64 -171.1(2) 7_455 . . . ? Ga2 O2 C11 O1 -7.8(4) 7_455 . . . ? Ga2 O2 C11 C64 169.5(2) 7_455 . . . ? C66 C61 C62 C63 -3.2(5) . . . . ? N1 C61 C62 C63 -179.6(3) . . . . ? C61 C62 C63 C64 1.3(5) . . . . ? C62 C63 C64 C65 1.1(5) . . . . ? C62 C63 C64 C11 -176.2(3) . . . . ? O1 C11 C64 C63 179.2(3) . . . . ? O2 C11 C64 C63 1.7(4) . . . . ? O1 C11 C64 C65 2.0(4) . . . . ? O2 C11 C64 C65 -175.5(3) . . . . ? C63 C64 C65 C66 -1.4(5) . . . . ? C11 C64 C65 C66 175.8(3) . . . . ? C62 C61 C66 C65 2.9(5) . . . . ? N1 C61 C66 C65 179.3(3) . . . . ? C64 C65 C66 C61 -0.6(6) . . . . ? C66 C61 N1 C12 108.6(4) . . . . ? C62 C61 N1 C12 -75.0(4) . . . . ? C66 C61 N1 Ga1 -64.1(4) . . . . ? C62 C61 N1 Ga1 112.2(3) . . . . ? C1 Ga1 N1 C12 158.0(2) . . . . ? O1 Ga1 N1 C12 -92.8(3) 8 . . . ? Ga2 Ga1 N1 C12 -4.1(3) . . . . ? C1 Ga1 N1 C61 -29.8(2) . . . . ? O1 Ga1 N1 C61 79.4(2) 8 . . . ? Ga2 Ga1 N1 C61 168.13(19) . . . . ? C61 N1 C12 N2 2.6(5) . . . . ? Ga1 N1 C12 N2 174.8(3) . . . . ? C61 N1 C12 S1 -177.5(2) . . . . ? Ga1 N1 C12 S1 -5.3(4) . . . . ? N2 C12 S1 Ga2 -168.5(2) . . . . ? N1 C12 S1 Ga2 11.7(3) . . . . ? C2 Ga2 S1 C12 -174.44(16) . . . . ? O2 Ga2 S1 C12 77.62(13) 8 . . . ? Ga1 Ga2 S1 C12 -10.90(12) . . . . ? C34 O3 C31 C32 42.9(10) . . . . ? O3 C31 C32 C33 -20.4(12) . . . . ? C31 C32 C33 C34 -7.5(11) . . . . ? C31 O3 C34 C33 -47.9(9) . . . . ? C32 C33 C34 O3 35.1(11) . . . . ? C44 O4 C41 C42 -6.6(8) . . . . ? O4 C41 C42 C43 3.3(9) . . . . ? C41 C42 C43 C44 1.1(12) . . . . ? C42 C43 C44 O4 -5.0(13) . . . . ? C41 O4 C44 C43 7.2(11) . . . . ? C54 O5 C51 C52 13(2) . . . . ? O5 C51 C52 C53 -22.0(19) . . . . ? C51 C52 C53 C54 22(2) . . . . ? C51 O5 C54 C53 0(2) . . . . ? C52 C53 C54 O5 -13.5(19) . . . . ? C54A O5A C51A C52A 4(2) . . . . ? O5A C51A C52A C53A -12(4) . . . . ? C51A C52A C53A C54A 14(4) . . . . ? C52A C53A C54A O5A -11(4) . . . . ? C51A O5A C54A C53A 5(3) . . . . ? C740 O7 C710 C720 34(2) . . . . ? O7 C710 C720 C730 -7(3) . . . . ? C710 C720 C730 C740 -21(3) . . . . ? C710 O7 C740 C730 -47(2) . . . . ? C720 C730 C740 O7 38(2) . . . . ? C640 O6 C610 C620 1(2) . . . . ? O6 C610 C620 C630 -11(2) . . . . ? C610 C620 C630 C640 15(2) . . . . ? C620 C630 C640 O6 -14(2) . . . . ? C610 O6 C640 C630 9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.36 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.862 _refine_diff_density_min -0.469 _refine_diff_density_rms 0.100 #=============================================================================