# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first 2072 _journal_year 2003 _publ_contact_author_name 'Alan H. Cowley' _publ_contact_author_email Cowley@mail.utexas.edu loop_ _publ_author_name 'Jeffrey M. Pietryga' 'Jamie N. Jones' 'Lucille A. Mullins' 'Robert J. Wiacek' 'Alan H. Cowley' _journal_name_full 'Chemical Communications' _publ_section_title ; An unprecedented mode of ligation for a bridged amido-cyclopentadienide (constrained geometry) ligand; pi-olefinic interactions with gallium and indium ; data_p21overn _database_code_depnum_ccdc_archive 'CCDC 222182' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[C24 H48 Cl3 Mg2 O6][C15 H27 Cl5 Ga2 N Si]' _chemical_formula_sum 'C39 H75 Cl8 Ga2 Mg2 N O6 Si' _chemical_formula_weight 1153.75 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' Cl Cl 0.1484 0.1585 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.464(5) _cell_length_b 19.300(5) _cell_length_c 23.142(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 100.558(5) _cell_angle_gamma 90.000(5) _cell_volume 5473(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2400 _exptl_absorpt_coefficient_mu 1.460 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.7589 _exptl_absorpt_correction_T_max 0.7589 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20426 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.48 _reflns_number_total 12394 _reflns_number_gt 10329 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO _computing_data_reduction Scalepack _computing_structure_solution 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0351P)^2^+6.4344P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00048(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12394 _refine_ls_number_parameters 689 _refine_ls_number_restraints 150 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0928 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.001 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 C1 C 0.87482(18) 0.05184(11) 0.73855(10) 0.0227(4) Uani 1 1 d . . . C2 C 0.80613(19) 0.08728(12) 0.77626(10) 0.0243(5) Uani 1 1 d . . . C3 C 0.7753(2) 0.15080(12) 0.75409(11) 0.0291(5) Uani 1 1 d . . . C4 C 0.8186(2) 0.16073(12) 0.70065(11) 0.0297(5) Uani 1 1 d . . . C5 C 0.87758(19) 0.10264(12) 0.69036(10) 0.0266(5) Uani 1 1 d . . . C6 C 0.8028(4) -0.09485(16) 0.76989(14) 0.0492(8) Uani 1 1 d . . . C7 C 0.9115(3) -0.08065(18) 0.66639(17) 0.0474(8) Uani 1 1 d . . . C8 C 0.5987(2) -0.05243(14) 0.64271(11) 0.0339(6) Uani 1 1 d . . . C9 C 0.6310(3) -0.12862(17) 0.64168(16) 0.0474(7) Uani 1 1 d . . . C10 C 0.5451(3) -0.0319(2) 0.58057(14) 0.0476(7) Uani 1 1 d . . . C11 C 0.5169(3) -0.04327(19) 0.68403(15) 0.0459(7) Uani 1 1 d . . . C12 C 0.7701(3) 0.05644(16) 0.82897(12) 0.0346(6) Uani 1 1 d . . . C13 C 0.7094(3) 0.20383(16) 0.77937(16) 0.0448(7) Uani 1 1 d . . . C14 C 0.8167(3) 0.22898(16) 0.66869(17) 0.0479(8) Uani 1 1 d . . . C15 C 0.9537(3) 0.09900(19) 0.64693(15) 0.0420(7) Uani 1 1 d . . . C21 C -0.0029(2) 0.45607(13) 0.39353(11) 0.0324(5) Uani 1 1 d DU . . H28A H 0.0771 0.4506 0.3972 0.039 Uiso 1 1 calc R . . H28B H -0.0180 0.4848 0.4266 0.039 Uiso 1 1 calc R . . C22 C -0.0518(3) 0.48825(15) 0.33534(13) 0.0439(7) Uani 1 1 d DU . . H36A H -0.0027 0.5237 0.3235 0.053 Uiso 1 1 calc R . . H36B H -0.1235 0.5096 0.3367 0.053 Uiso 1 1 calc R . . C23 C -0.0637(2) 0.42684(16) 0.29427(12) 0.0408(6) Uani 1 1 d DU . . H30A H 0.0057 0.4169 0.2808 0.049 Uiso 1 1 calc R . . H30B H -0.1218 0.4349 0.2596 0.049 Uiso 1 1 calc R . . C24 C -0.0940(2) 0.36801(16) 0.33180(11) 0.0384(6) Uani 1 1 d DU . . H25A H -0.1740 0.3607 0.3241 0.046 Uiso 1 1 calc R . . H25B H -0.0580 0.3244 0.3233 0.046 Uiso 1 1 calc R . . C31 C -0.2318(2) 0.42502(14) 0.46645(13) 0.0377(6) Uani 1 1 d DU . . H32A H -0.2811 0.4044 0.4324 0.045 Uiso 1 1 calc R . . H32B H -0.1917 0.4639 0.4523 0.045 Uiso 1 1 calc R . . C32 C -0.2950(4) 0.4496(2) 0.51094(17) 0.0751(13) Uani 1 1 d DU . . H47A H -0.2792 0.4991 0.5199 0.090 Uiso 1 1 calc R . . H47B H -0.3742 0.4446 0.4958 0.090 Uiso 1 1 calc R . . C33 C -0.2636(4) 0.4087(2) 0.56264(16) 0.0763(13) Uani 1 1 d DU . . H55A H -0.3235 0.3768 0.5675 0.092 Uiso 1 1 calc R . . H55B H -0.2480 0.4391 0.5977 0.092 Uiso 1 1 calc R . . C34 C -0.1670(3) 0.36955(19) 0.55696(12) 0.0503(8) Uani 1 1 d DU . . H37A H -0.1748 0.3208 0.5687 0.060 Uiso 1 1 calc R . . H37B H -0.1019 0.3896 0.5824 0.060 Uiso 1 1 calc R . . C41 C -0.2524(2) 0.24184(14) 0.43210(12) 0.0341(6) Uani 1 1 d DU . . H33A H -0.3012 0.2822 0.4221 0.041 Uiso 1 1 calc R . . H33B H -0.2424 0.2335 0.4750 0.041 Uiso 1 1 calc R . . C42 C -0.2991(2) 0.17874(16) 0.39838(14) 0.0458(7) Uani 1 1 d DU . . H39A H -0.3470 0.1526 0.4202 0.055 Uiso 1 1 calc R . . H39B H -0.3411 0.1916 0.3593 0.055 Uiso 1 1 calc R . . C43 C -0.1999(3) 0.13762(15) 0.39272(15) 0.0511(8) Uani 1 1 d DU . . H43A H -0.1754 0.1090 0.4282 0.061 Uiso 1 1 calc R . . H43B H -0.2143 0.1070 0.3578 0.061 Uiso 1 1 calc R . . C44 C -0.1171(3) 0.19145(18) 0.38619(17) 0.0592(10) Uani 1 1 d DU . . H42A H -0.0433 0.1760 0.4053 0.071 Uiso 1 1 calc R . . H42B H -0.1166 0.2003 0.3441 0.071 Uiso 1 1 calc R . . C51 C 0.3698(3) 0.35368(19) 0.4940(2) 0.0722(12) Uani 1 1 d DU . . H51A H 0.4128 0.3863 0.5221 0.087 Uiso 1 1 calc R . . H51B H 0.3028 0.3772 0.4737 0.087 Uiso 1 1 calc R . . C52 C 0.4364(3) 0.3263(3) 0.4506(2) 0.0932(17) Uani 1 1 d DU . . H52A H 0.3883 0.3114 0.4138 0.112 Uiso 1 1 calc R . . H52B H 0.4872 0.3622 0.4411 0.112 Uiso 1 1 calc R . . C53 C 0.4957(3) 0.2682(2) 0.4797(2) 0.0786(13) Uani 1 1 d DU . . H53A H 0.5238 0.2376 0.4515 0.094 Uiso 1 1 calc R . . H53B H 0.5569 0.2833 0.5106 0.094 Uiso 1 1 calc R . . C54 C 0.4113(3) 0.2355(2) 0.5040(2) 0.0740(11) Uani 1 1 d DU . . H54A H 0.4436 0.2058 0.5376 0.089 Uiso 1 1 calc R . . H54B H 0.3661 0.2061 0.4740 0.089 Uiso 1 1 calc R . . C61 C 0.3435(4) 0.3045(3) 0.65403(17) 0.0696(11) Uani 1 1 d DU . . C62 C 0.3406(4) 0.3022(3) 0.71772(18) 0.0989(17) Uani 1 1 d DU . . H62A H 0.3893 0.3380 0.7391 0.119 Uiso 1 1 calc R . . H62B H 0.3640 0.2562 0.7343 0.119 Uiso 1 1 calc R . . C63 C 0.2243(5) 0.3161(3) 0.72269(18) 0.1041(19) Uani 1 1 d DU . . H63A H 0.2040 0.2889 0.7553 0.125 Uiso 1 1 calc R . . H63B H 0.2135 0.3659 0.7301 0.125 Uiso 1 1 calc R . . C65 C 0.1576(4) 0.2949(3) 0.66594(16) 0.0694(11) Uani 1 1 d DU . . C71 C 0.2440(3) 0.12734(17) 0.60220(15) 0.0477(7) Uani 1 1 d DU . . C72 C 0.2332(4) 0.0516(2) 0.5887(2) 0.0688(11) Uani 1 1 d DU . . C73 C 0.1526(4) 0.0484(2) 0.5320(2) 0.0732(12) Uani 1 1 d DU . . C74 C 0.1780(4) 0.10950(19) 0.49909(17) 0.0664(11) Uani 1 1 d DU . . N1 N 0.69760(16) -0.00865(10) 0.66327(9) 0.0278(4) Uani 1 1 d . . . O20 O -0.05611(14) 0.38910(8) 0.39273(7) 0.0276(3) Uani 1 1 d . . . O30 O -0.15594(14) 0.37323(9) 0.49582(7) 0.0287(4) Uani 1 1 d . . . O40 O -0.14808(13) 0.25380(9) 0.41447(7) 0.0292(4) Uani 1 1 d . . . O50 O 0.34338(15) 0.28996(11) 0.52383(9) 0.0432(5) Uani 1 1 d . . . O60 O 0.23496(16) 0.28178(11) 0.62629(8) 0.0422(5) Uani 1 1 d . . . O70 O 0.22685(17) 0.16203(10) 0.54573(9) 0.0451(5) Uani 1 1 d . . . Si1 Si 0.81691(6) -0.03518(3) 0.70787(3) 0.02627(14) Uani 1 1 d . . . Cl1 Cl 0.54903(6) 0.14412(4) 0.64986(4) 0.0576(2) Uani 1 1 d . . . Cl2 Cl 0.71389(8) 0.10752(5) 0.54922(3) 0.0633(2) Uani 1 1 d . . . Cl10 Cl 0.11077(5) 0.38929(3) 0.52852(3) 0.03031(13) Uani 1 1 d . . . Cl11 Cl 0.12742(5) 0.26743(3) 0.42734(2) 0.02977(13) Uani 1 1 d . . . Cl12 Cl -0.00345(5) 0.23236(3) 0.54120(3) 0.03081(13) Uani 1 1 d . . . Cl20 Cl 1.07704(6) 0.15913(4) 0.80685(4) 0.0539(2) Uani 1 1 d . . . Cl21 Cl 1.04301(7) -0.00603(4) 0.86982(3) 0.0548(2) Uani 1 1 d . . . Cl22 Cl 1.15530(6) 0.00568(5) 0.74340(4) 0.0615(2) Uani 1 1 d . . . Ga1 Ga 0.69477(2) 0.083755(15) 0.639589(12) 0.03154(8) Uani 1 1 d . . . Ga2 Ga 1.02778(2) 0.050973(15) 0.786328(13) 0.03353(9) Uani 1 1 d . . . Mg1 Mg -0.03377(6) 0.32146(4) 0.46233(3) 0.02277(16) Uani 1 1 d . . . Mg2 Mg 0.18671(7) 0.26768(4) 0.53664(4) 0.02902(18) Uani 1 1 d . . . H1 H 0.836(3) 0.225(2) 0.6293(18) 0.071(12) Uiso 1 1 d . . . H2 H 0.860(4) 0.260(2) 0.6935(19) 0.083(14) Uiso 1 1 d . . . H3 H 0.744(3) 0.2487(19) 0.6610(15) 0.056(10) Uiso 1 1 d . . . H26A H 0.705(3) 0.0277(18) 0.8159(14) 0.048(9) Uiso 1 1 d . . . H26B H 0.747(3) 0.0915(18) 0.8535(15) 0.049(9) Uiso 1 1 d . . . H26C H 0.823(3) 0.0312(17) 0.8491(14) 0.043(9) Uiso 1 1 d . . . H27A H 0.568(3) -0.156(2) 0.6275(16) 0.063(11) Uiso 1 1 d . . . H27B H 0.661(3) -0.1480(18) 0.6819(16) 0.055(10) Uiso 1 1 d . . . H27C H 0.688(3) -0.1382(18) 0.6181(15) 0.054(9) Uiso 1 1 d . . . H34A H 0.496(3) 0.0046(18) 0.6826(14) 0.043(9) Uiso 1 1 d . . . H34B H 0.452(3) -0.0740(18) 0.6713(15) 0.053(9) Uiso 1 1 d . . . H34C H 0.550(3) -0.0595(16) 0.7217(15) 0.043(9) Uiso 1 1 d . . . H35A H 0.930(3) 0.1256(18) 0.6163(15) 0.048(9) Uiso 1 1 d . . . H35B H 0.969(3) 0.055(2) 0.6380(17) 0.067(12) Uiso 1 1 d . . . H35C H 1.018(4) 0.117(2) 0.6635(19) 0.083(14) Uiso 1 1 d . . . H40A H 0.595(3) -0.0363(19) 0.5520(16) 0.062(10) Uiso 1 1 d . . . H40B H 0.521(3) 0.0149(19) 0.5787(14) 0.045(9) Uiso 1 1 d . . . H40C H 0.483(3) -0.0608(18) 0.5660(15) 0.055(10) Uiso 1 1 d . . . H46A H 0.750(3) 0.239(2) 0.7942(16) 0.060(11) Uiso 1 1 d . . . H46B H 0.654(3) 0.219(2) 0.7521(19) 0.071(13) Uiso 1 1 d . . . H46C H 0.669(4) 0.184(2) 0.808(2) 0.085(13) Uiso 1 1 d . . . H48A H 0.885(3) -0.127(2) 0.6573(16) 0.058(10) Uiso 1 1 d . . . H48B H 0.985(4) -0.084(2) 0.6887(18) 0.074(12) Uiso 1 1 d . . . H48C H 0.918(3) -0.057(2) 0.6322(19) 0.070(13) Uiso 1 1 d . . . H52A' H 0.864(3) -0.0891(19) 0.7989(17) 0.062(11) Uiso 1 1 d . . . H52B' H 0.803(3) -0.143(2) 0.7567(16) 0.064(11) Uiso 1 1 d . . . H52C H 0.736(4) -0.089(2) 0.7802(19) 0.080(15) Uiso 1 1 d . . . H61A H 0.343(4) 0.351(3) 0.640(2) 0.093(16) Uiso 1 1 d . . . H61B H 0.401(4) 0.268(3) 0.636(2) 0.115(18) Uiso 1 1 d . . . H65A H 0.102(5) 0.331(3) 0.647(2) 0.119(19) Uiso 1 1 d . . . H65B H 0.135(5) 0.249(3) 0.669(2) 0.12(2) Uiso 1 1 d . . . H71A H 0.310(3) 0.142(2) 0.6228(17) 0.070(12) Uiso 1 1 d . . . H71B H 0.182(3) 0.1453(19) 0.6251(16) 0.063(11) Uiso 1 1 d . . . H72A H 0.215(5) 0.023(3) 0.622(3) 0.16(2) Uiso 1 1 d . . . H72B H 0.286(3) 0.037(2) 0.5777(18) 0.061(13) Uiso 1 1 d . . . H73A H 0.066(5) 0.063(3) 0.541(2) 0.126(19) Uiso 1 1 d . . . H73B H 0.165(4) 0.007(2) 0.5084(19) 0.087(14) Uiso 1 1 d . . . H74A H 0.269(2) 0.1248(14) 0.5114(11) 0.024(6) Uiso 1 1 d . . . H74B H 0.110(5) 0.136(3) 0.469(2) 0.126(19) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0239(11) 0.0212(11) 0.0226(11) 0.0001(9) 0.0031(8) -0.0004(8) C2 0.0267(11) 0.0238(11) 0.0225(11) -0.0023(9) 0.0043(9) -0.0053(9) C3 0.0341(13) 0.0222(11) 0.0321(12) -0.0030(10) 0.0091(10) -0.0013(9) C4 0.0354(13) 0.0202(11) 0.0348(13) 0.0039(10) 0.0099(10) -0.0029(9) C5 0.0291(12) 0.0261(12) 0.0257(11) 0.0018(9) 0.0077(9) -0.0045(9) C6 0.079(3) 0.0242(14) 0.0381(16) 0.0064(12) -0.0048(17) -0.0136(15) C7 0.0413(17) 0.0431(18) 0.055(2) -0.0232(16) 0.0009(14) 0.0094(14) C8 0.0293(12) 0.0392(14) 0.0328(13) -0.0116(11) 0.0050(10) -0.0083(11) C9 0.0455(17) 0.0387(16) 0.057(2) -0.0191(15) 0.0081(15) -0.0124(13) C10 0.0382(16) 0.062(2) 0.0389(16) -0.0108(15) -0.0040(13) -0.0107(15) C11 0.0384(15) 0.054(2) 0.0483(19) -0.0172(16) 0.0166(14) -0.0166(14) C12 0.0420(15) 0.0372(15) 0.0267(13) 0.0045(11) 0.0118(11) 0.0003(13) C13 0.058(2) 0.0289(15) 0.0512(19) -0.0049(14) 0.0196(16) 0.0080(14) C14 0.066(2) 0.0254(14) 0.057(2) 0.0144(14) 0.0235(17) 0.0028(14) C15 0.0434(17) 0.0471(18) 0.0409(16) 0.0109(14) 0.0221(14) 0.0041(14) C21 0.0397(14) 0.0251(12) 0.0339(13) 0.0039(10) 0.0108(11) -0.0050(10) C22 0.0513(17) 0.0388(15) 0.0436(16) 0.0183(13) 0.0141(13) 0.0031(13) C23 0.0440(15) 0.0501(17) 0.0289(13) 0.0118(12) 0.0083(11) 0.0010(13) C24 0.0447(15) 0.0453(16) 0.0239(12) 0.0016(11) 0.0026(11) -0.0076(12) C31 0.0395(14) 0.0339(14) 0.0415(15) 0.0078(12) 0.0122(12) 0.0111(11) C32 0.082(3) 0.088(3) 0.064(2) 0.022(2) 0.036(2) 0.051(2) C33 0.085(3) 0.104(3) 0.047(2) 0.002(2) 0.0318(19) 0.045(3) C34 0.064(2) 0.064(2) 0.0276(14) 0.0048(14) 0.0201(13) 0.0233(16) C41 0.0283(12) 0.0342(14) 0.0401(14) -0.0006(11) 0.0071(10) -0.0084(10) C42 0.0450(16) 0.0439(17) 0.0478(17) -0.0040(13) 0.0067(13) -0.0213(13) C43 0.066(2) 0.0289(15) 0.0562(19) -0.0067(13) 0.0063(16) -0.0078(14) C44 0.0557(19) 0.0501(19) 0.077(2) -0.0389(18) 0.0252(17) -0.0178(16) C51 0.0479(19) 0.0425(19) 0.130(4) 0.010(2) 0.027(2) -0.0002(15) C52 0.052(2) 0.154(5) 0.079(3) 0.047(3) 0.026(2) -0.001(3) C53 0.051(2) 0.087(3) 0.102(3) -0.025(3) 0.025(2) -0.007(2) C54 0.055(2) 0.070(3) 0.104(3) -0.008(2) 0.031(2) 0.0083(19) C61 0.070(3) 0.082(3) 0.050(2) -0.008(2) -0.0075(18) -0.023(2) C62 0.103(4) 0.136(5) 0.047(2) -0.011(3) -0.014(2) -0.030(3) C63 0.127(4) 0.145(5) 0.043(2) -0.029(3) 0.024(2) -0.053(4) C65 0.083(3) 0.095(3) 0.0317(17) -0.0079(19) 0.0147(17) 0.006(3) C71 0.0451(17) 0.0450(17) 0.0485(18) 0.0205(14) -0.0033(14) -0.0030(14) C72 0.091(3) 0.044(2) 0.072(3) 0.0172(19) 0.016(2) 0.008(2) C73 0.105(4) 0.045(2) 0.068(3) -0.0062(19) 0.012(2) 0.003(2) C74 0.106(3) 0.0398(18) 0.053(2) -0.0061(16) 0.013(2) 0.004(2) N1 0.0278(10) 0.0278(10) 0.0268(10) -0.0029(8) 0.0024(8) -0.0048(8) O20 0.0340(9) 0.0258(8) 0.0235(8) 0.0037(7) 0.0071(7) -0.0024(7) O30 0.0325(9) 0.0303(9) 0.0248(8) 0.0012(7) 0.0089(7) 0.0067(7) O40 0.0307(9) 0.0264(9) 0.0317(9) -0.0039(7) 0.0088(7) -0.0078(7) O50 0.0314(10) 0.0540(12) 0.0459(11) 0.0087(10) 0.0111(8) 0.0037(9) O60 0.0460(11) 0.0498(12) 0.0279(9) 0.0012(8) -0.0010(8) 0.0012(9) O70 0.0553(12) 0.0377(11) 0.0475(12) 0.0146(9) 0.0234(10) 0.0162(9) Si1 0.0337(3) 0.0198(3) 0.0237(3) -0.0019(2) 0.0010(3) 0.0004(2) Cl1 0.0418(4) 0.0517(5) 0.0741(6) 0.0020(4) -0.0029(4) 0.0172(3) Cl2 0.0813(6) 0.0780(6) 0.0281(4) 0.0189(4) 0.0031(4) -0.0130(5) Cl10 0.0320(3) 0.0251(3) 0.0325(3) -0.0035(2) 0.0023(2) -0.0018(2) Cl11 0.0310(3) 0.0337(3) 0.0263(3) -0.0004(2) 0.0097(2) 0.0024(2) Cl12 0.0347(3) 0.0287(3) 0.0311(3) 0.0088(2) 0.0114(2) -0.0003(2) Cl20 0.0459(4) 0.0433(4) 0.0676(5) -0.0114(4) -0.0025(4) -0.0155(3) Cl21 0.0574(5) 0.0562(5) 0.0420(4) 0.0085(3) -0.0140(3) 0.0067(4) Cl22 0.0305(3) 0.0814(6) 0.0709(5) -0.0188(5) 0.0055(3) 0.0122(4) Ga1 0.03297(15) 0.03279(16) 0.02711(15) 0.00686(11) 0.00085(11) 0.00104(11) Ga2 0.02705(14) 0.03488(16) 0.03564(16) -0.00405(12) -0.00225(11) 0.00027(11) Mg1 0.0249(4) 0.0209(4) 0.0231(4) 0.0007(3) 0.0061(3) -0.0017(3) Mg2 0.0301(4) 0.0309(4) 0.0265(4) 0.0046(3) 0.0062(3) 0.0043(3) _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 C1 C5 1.490(3) . ? C1 C2 1.495(3) . ? C1 Si1 1.913(2) . ? C1 Ga2 2.021(2) . ? C2 C3 1.357(3) . ? C2 C12 1.499(3) . ? C3 C4 1.450(3) . ? C3 C13 1.497(4) . ? C4 C5 1.385(3) . ? C4 C14 1.509(4) . ? C4 Ga1 2.406(3) . ? C5 C15 1.504(4) . ? C5 Ga1 2.392(3) . ? C6 Si1 1.873(3) . ? C7 Si1 1.870(3) . ? C8 N1 1.499(3) . ? C8 C10 1.523(4) . ? C8 C9 1.526(4) . ? C8 C11 1.530(4) . ? C21 O20 1.451(3) . ? C21 C22 1.507(4) . ? C22 C23 1.510(4) . ? C23 C24 1.519(4) . ? C24 O20 1.460(3) . ? C31 O30 1.456(3) . ? C31 C32 1.484(4) . ? C32 C33 1.427(5) . ? C33 C34 1.448(5) . ? C34 O30 1.448(3) . ? C41 O40 1.450(3) . ? C41 C42 1.505(4) . ? C42 C43 1.495(5) . ? C43 C44 1.492(4) . ? C44 O40 1.456(3) . ? C51 O50 1.477(4) . ? C51 C52 1.511(6) . ? C52 C53 1.440(6) . ? C53 C54 1.427(6) . ? C54 O50 1.474(4) . ? C61 O60 1.455(4) . ? C61 C62 1.482(6) . ? C62 C63 1.498(7) . ? C63 C65 1.478(6) . ? C65 O60 1.470(4) . ? C71 O70 1.449(4) . ? C71 C72 1.495(5) . ? C72 C73 1.501(6) . ? C73 C74 1.470(6) . ? C74 O70 1.524(4) . ? N1 Si1 1.725(2) . ? N1 Ga1 1.864(2) . ? O20 Mg1 2.0524(18) . ? O30 Mg1 2.0856(18) . ? O40 Mg1 2.0936(18) . ? O50 Mg2 2.073(2) . ? O60 Mg2 2.069(2) . ? O70 Mg2 2.101(2) . ? Cl1 Ga1 2.2071(10) . ? Cl2 Ga1 2.1962(9) . ? Cl10 Mg1 2.5088(11) . ? Cl10 Mg2 2.5248(12) . ? Cl11 Mg2 2.5018(11) . ? Cl11 Mg1 2.5250(12) . ? Cl12 Mg1 2.4856(10) . ? Cl12 Mg2 2.4871(14) . ? Cl20 Ga2 2.2030(10) . ? Cl21 Ga2 2.2013(9) . ? Cl22 Ga2 2.2037(10) . ? Mg1 Mg2 3.1392(14) . ? 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 C5 C1 C2 103.30(19) . . ? C5 C1 Si1 111.02(16) . . ? C2 C1 Si1 113.63(15) . . ? C5 C1 Ga2 105.43(15) . . ? C2 C1 Ga2 105.56(15) . . ? Si1 C1 Ga2 116.73(11) . . ? C3 C2 C1 110.2(2) . . ? C3 C2 C12 124.1(2) . . ? C1 C2 C12 125.6(2) . . ? C2 C3 C4 108.5(2) . . ? C2 C3 C13 127.4(2) . . ? C4 C3 C13 124.0(2) . . ? C5 C4 C3 109.4(2) . . ? C5 C4 C14 125.8(2) . . ? C3 C4 C14 123.9(2) . . ? C5 C4 Ga1 72.70(14) . . ? C3 C4 Ga1 96.89(15) . . ? C14 C4 Ga1 107.5(2) . . ? C4 C5 C1 108.6(2) . . ? C4 C5 C15 124.9(2) . . ? C1 C5 C15 125.0(2) . . ? C4 C5 Ga1 73.76(15) . . ? C1 C5 Ga1 96.71(14) . . ? C15 C5 Ga1 108.96(19) . . ? N1 C8 C10 110.2(2) . . ? N1 C8 C9 110.1(2) . . ? C10 C8 C9 107.9(3) . . ? N1 C8 C11 109.9(2) . . ? C10 C8 C11 109.5(3) . . ? C9 C8 C11 109.2(3) . . ? O20 C21 C22 104.3(2) . . ? C21 C22 C23 102.5(2) . . ? C22 C23 C24 103.5(2) . . ? O20 C24 C23 105.9(2) . . ? O30 C31 C32 106.1(2) . . ? C33 C32 C31 107.8(3) . . ? C32 C33 C34 108.5(3) . . ? C33 C34 O30 107.0(3) . . ? O40 C41 C42 105.3(2) . . ? C43 C42 C41 103.2(2) . . ? C44 C43 C42 103.8(3) . . ? O40 C44 C43 106.5(3) . . ? O50 C51 C52 102.5(3) . . ? C53 C52 C51 105.0(3) . . ? C54 C53 C52 100.2(3) . . ? C53 C54 O50 108.3(3) . . ? O60 C61 C62 103.9(4) . . ? C61 C62 C63 105.7(4) . . ? C65 C63 C62 106.1(4) . . ? O60 C65 C63 106.0(4) . . ? O70 C71 C72 105.7(3) . . ? C71 C72 C73 104.1(3) . . ? C74 C73 C72 104.2(4) . . ? C73 C74 O70 105.3(3) . . ? C8 N1 Si1 126.27(17) . . ? C8 N1 Ga1 118.42(16) . . ? Si1 N1 Ga1 115.31(11) . . ? C21 O20 C24 109.08(18) . . ? C21 O20 Mg1 124.09(14) . . ? C24 O20 Mg1 123.63(15) . . ? C34 O30 C31 108.65(19) . . ? C34 O30 Mg1 123.11(16) . . ? C31 O30 Mg1 127.69(15) . . ? C41 O40 C44 108.7(2) . . ? C41 O40 Mg1 120.57(14) . . ? C44 O40 Mg1 122.85(17) . . ? C54 O50 C51 104.9(3) . . ? C54 O50 Mg2 120.4(2) . . ? C51 O50 Mg2 122.42(18) . . ? C61 O60 C65 109.6(3) . . ? C61 O60 Mg2 123.9(2) . . ? C65 O60 Mg2 123.0(2) . . ? C71 O70 C74 107.8(2) . . ? C71 O70 Mg2 122.14(19) . . ? C74 O70 Mg2 121.2(2) . . ? N1 Si1 C7 112.81(14) . . ? N1 Si1 C6 116.71(16) . . ? C7 Si1 C6 105.13(19) . . ? N1 Si1 C1 100.76(10) . . ? C7 Si1 C1 111.85(14) . . ? C6 Si1 C1 109.71(12) . . ? Mg1 Cl10 Mg2 77.17(4) . . ? Mg2 Cl11 Mg1 77.29(3) . . ? Mg1 Cl12 Mg2 78.29(3) . . ? N1 Ga1 Cl2 118.70(7) . . ? N1 Ga1 Cl1 116.41(7) . . ? Cl2 Ga1 Cl1 103.14(4) . . ? N1 Ga1 C5 92.08(8) . . ? Cl2 Ga1 C5 100.14(6) . . ? Cl1 Ga1 C5 126.53(7) . . ? N1 Ga1 C4 116.27(8) . . ? Cl2 Ga1 C4 105.09(7) . . ? Cl1 Ga1 C4 93.62(7) . . ? C5 Ga1 C4 33.54(8) . . ? C1 Ga2 Cl21 113.91(7) . . ? C1 Ga2 Cl20 107.92(7) . . ? Cl21 Ga2 Cl20 107.97(4) . . ? C1 Ga2 Cl22 116.28(7) . . ? Cl21 Ga2 Cl22 104.13(4) . . ? Cl20 Ga2 Cl22 106.11(4) . . ? O20 Mg1 O30 89.06(7) . . ? O20 Mg1 O40 90.01(7) . . ? O30 Mg1 O40 91.32(8) . . ? O20 Mg1 Cl12 175.48(6) . . ? O30 Mg1 Cl12 94.69(6) . . ? O40 Mg1 Cl12 87.37(6) . . ? O20 Mg1 Cl10 97.25(6) . . ? O30 Mg1 Cl10 90.84(6) . . ? O40 Mg1 Cl10 172.46(6) . . ? Cl12 Mg1 Cl10 85.25(3) . . ? O20 Mg1 Cl11 90.71(6) . . ? O30 Mg1 Cl11 174.25(6) . . ? O40 Mg1 Cl11 94.42(6) . . ? Cl12 Mg1 Cl11 85.81(3) . . ? Cl10 Mg1 Cl11 83.49(4) . . ? O20 Mg1 Mg2 128.28(6) . . ? O30 Mg1 Mg2 125.47(6) . . ? O40 Mg1 Mg2 121.75(6) . . ? Cl12 Mg1 Mg2 50.88(3) . . ? Cl10 Mg1 Mg2 51.64(3) . . ? Cl11 Mg1 Mg2 51.02(3) . . ? O60 Mg2 O50 90.45(9) . . ? O60 Mg2 O70 90.41(9) . . ? O50 Mg2 O70 90.13(9) . . ? O60 Mg2 Cl12 95.60(7) . . ? O50 Mg2 Cl12 173.15(7) . . ? O70 Mg2 Cl12 86.62(7) . . ? O60 Mg2 Cl11 172.55(7) . . ? O50 Mg2 Cl11 88.12(7) . . ? O70 Mg2 Cl11 96.90(7) . . ? Cl12 Mg2 Cl11 86.28(3) . . ? O60 Mg2 Cl10 89.34(7) . . ? O50 Mg2 Cl10 98.43(7) . . ? O70 Mg2 Cl10 171.43(7) . . ? Cl12 Mg2 Cl10 84.88(4) . . ? Cl11 Mg2 Cl10 83.64(3) . . ? O60 Mg2 Mg1 124.76(7) . . ? O50 Mg2 Mg1 127.30(7) . . ? O70 Mg2 Mg1 122.97(7) . . ? Cl12 Mg2 Mg1 50.83(3) . . ? Cl11 Mg2 Mg1 51.69(2) . . ? Cl10 Mg2 Mg1 51.19(2) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.958 _refine_diff_density_min -0.474 _refine_diff_density_rms 0.064 data_p21overc _database_code_depnum_ccdc_archive 'CCDC 222183' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[C24 H48 Br Cl2 Mg2 O6][C15 H27 Cl5 In2 N Si]' _chemical_formula_sum 'C39 H75 Br6 Cl2 In2 Mg2 N O6 Si' _chemical_formula_weight 604.28 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.235(4) _cell_length_b 19.009(4) _cell_length_c 15.175(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.65(3) _cell_angle_gamma 90.00 _cell_volume 5695(2) _cell_formula_units_Z 10 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 3.46 _cell_measurement_theta_max 27.52 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.762 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2976 _exptl_absorpt_coefficient_mu 5.195 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.4231 _exptl_absorpt_correction_T_max 0.4231 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24514 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0571 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 27.52 _reflns_number_total 12981 _reflns_number_gt 9475 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO _computing_data_reduction Scalepack _computing_structure_solution 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0806P)^2^+43.4894P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12981 _refine_ls_number_parameters 541 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0899 _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.1739 _refine_ls_wR_factor_gt 0.1572 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.053 _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 C1 C 0.4508(3) 0.1178(3) 0.2283(4) 0.0158(12) Uani 1 1 d . . . C2 C 0.4429(3) 0.0965(4) 0.1322(4) 0.0217(13) Uani 1 1 d . . . C3 C 0.4673(3) 0.1477(4) 0.0855(4) 0.0235(14) Uani 1 1 d . . . C4 C 0.4927(4) 0.2049(4) 0.1463(5) 0.0268(15) Uani 1 1 d . . . C5 C 0.4830(3) 0.1883(3) 0.2316(4) 0.0207(13) Uani 1 1 d . . . C6 C 0.4461(4) -0.0302(4) 0.3112(6) 0.0365(18) Uani 1 1 d . . . H04A H 0.4468 -0.0560 0.2556 0.055 Uiso 1 1 calc R . . H04B H 0.3993 -0.0179 0.3125 0.055 Uiso 1 1 calc R . . H04C H 0.4654 -0.0596 0.3635 0.055 Uiso 1 1 calc R . . C7 C 0.5083(4) 0.0869(5) 0.4326(5) 0.0371(18) Uani 1 1 d . . . H06A H 0.5263 0.0497 0.4759 0.056 Uiso 1 1 calc R . . H06B H 0.4644 0.1027 0.4425 0.056 Uiso 1 1 calc R . . H06C H 0.5399 0.1266 0.4408 0.056 Uiso 1 1 calc R . . C8 C 0.6231(4) -0.0133(4) 0.3025(5) 0.0327(17) Uani 1 1 d . . . C9 C 0.6044(6) -0.0675(5) 0.2279(7) 0.062(3) Uani 1 1 d . . . H05A H 0.5630 -0.0921 0.2339 0.094 Uiso 1 1 calc R . . H05B H 0.6413 -0.1016 0.2325 0.094 Uiso 1 1 calc R . . H05C H 0.5966 -0.0440 0.1691 0.094 Uiso 1 1 calc R . . C10 C 0.6224(5) -0.0474(5) 0.3925(6) 0.047(2) Uani 1 1 d . . . H08A H 0.6311 -0.0116 0.4402 0.071 Uiso 1 1 calc R . . H08B H 0.6576 -0.0837 0.4055 0.071 Uiso 1 1 calc R . . H08C H 0.5780 -0.0689 0.3901 0.071 Uiso 1 1 calc R . . C11 C 0.6932(5) 0.0134(6) 0.3060(8) 0.059(3) Uani 1 1 d . . . H16A H 0.6974 0.0271 0.2452 0.089 Uiso 1 1 calc R . . H16B H 0.7261 -0.0237 0.3290 0.089 Uiso 1 1 calc R . . H16C H 0.7020 0.0543 0.3462 0.089 Uiso 1 1 calc R . . C12 C 0.4173(4) 0.0261(4) 0.0950(5) 0.0320(16) Uani 1 1 d . . . H02A H 0.3993 0.0301 0.0297 0.048 Uiso 1 1 calc R . . H02B H 0.3814 0.0103 0.1243 0.048 Uiso 1 1 calc R . . H02C H 0.4546 -0.0079 0.1066 0.048 Uiso 1 1 calc R . . C13 C 0.4669(5) 0.1480(5) -0.0136(5) 0.046(2) Uani 1 1 d . . . H03A H 0.4574 0.1004 -0.0381 0.070 Uiso 1 1 calc R . . H03B H 0.5112 0.1634 -0.0224 0.070 Uiso 1 1 calc R . . H03C H 0.4318 0.1803 -0.0450 0.070 Uiso 1 1 calc R . . C14 C 0.5139(5) 0.2757(4) 0.1170(6) 0.047(2) Uani 1 1 d . . . H06A' H 0.4736 0.3022 0.0874 0.070 Uiso 1 1 calc R . . H06B' H 0.5435 0.2690 0.0745 0.070 Uiso 1 1 calc R . . H06C' H 0.5382 0.3017 0.1699 0.070 Uiso 1 1 calc R . . C15 C 0.4899(4) 0.2401(4) 0.3094(5) 0.0322(16) Uani 1 1 d . . . H02D H 0.5333 0.2648 0.3174 0.048 Uiso 1 1 calc R . . H02E H 0.4880 0.2146 0.3649 0.048 Uiso 1 1 calc R . . H02F H 0.4528 0.2743 0.2961 0.048 Uiso 1 1 calc R . . C21 C 0.9221(4) 0.3910(5) 0.4452(5) 0.042(2) Uani 1 1 d D . . H03D H 0.9527 0.4266 0.4280 0.050 Uiso 1 1 calc R . . H03E H 0.9499 0.3540 0.4815 0.050 Uiso 1 1 calc R . . C22 C 0.8773(5) 0.4237(5) 0.4969(6) 0.049(2) Uani 1 1 d D . . H02G H 0.8715 0.4744 0.4824 0.059 Uiso 1 1 calc R . . H02H H 0.8959 0.4184 0.5625 0.059 Uiso 1 1 calc R . . C23 C 0.8120(5) 0.3860(5) 0.4693(6) 0.051(2) Uani 1 1 d D . . H13A H 0.8110 0.3438 0.5072 0.061 Uiso 1 1 calc R . . H13B H 0.7736 0.4170 0.4740 0.061 Uiso 1 1 calc R . . C24 C 0.8092(4) 0.3662(4) 0.3745(5) 0.0350(17) Uani 1 1 d D . . H03F H 0.7855 0.3207 0.3603 0.042 Uiso 1 1 calc R . . H03G H 0.7847 0.4025 0.3331 0.042 Uiso 1 1 calc R . . C31 C 0.8666(4) 0.1974(4) 0.3809(5) 0.0402(19) Uani 1 1 d D . . H10A H 0.8260 0.2137 0.4016 0.048 Uiso 1 1 calc R . . H10B H 0.9074 0.2170 0.4218 0.048 Uiso 1 1 calc R . . C32 C 0.8695(7) 0.1194(6) 0.3809(8) 0.082(4) Uani 1 1 d D . . H12A H 0.9101 0.1025 0.4246 0.098 Uiso 1 1 calc R . . H12B H 0.8288 0.0993 0.3976 0.098 Uiso 1 1 calc R . . C33 C 0.8724(8) 0.0986(6) 0.2898(12) 0.103(5) Uani 1 1 d D . . H77A H 0.9190 0.0839 0.2876 0.123 Uiso 1 1 calc R . . H77B H 0.8414 0.0586 0.2697 0.123 Uiso 1 1 calc R . . C34 C 0.8526(7) 0.1580(5) 0.2329(7) 0.069(3) Uani 1 1 d D . . H11A H 0.8042 0.1541 0.2023 0.083 Uiso 1 1 calc R . . H11B H 0.8798 0.1604 0.1862 0.083 Uiso 1 1 calc R . . C41 C 0.8122(5) 0.4196(5) 0.1379(6) 0.053(2) Uani 1 1 d D . . H03A' H 0.8433 0.4270 0.0967 0.064 Uiso 1 1 calc R . . H03B' H 0.8218 0.4554 0.1863 0.064 Uiso 1 1 calc R . . C42 C 0.7394(6) 0.4244(8) 0.0866(9) 0.093(5) Uani 1 1 d D . . H06A'' H 0.7158 0.4629 0.1112 0.111 Uiso 1 1 calc R . . H06B'' H 0.7373 0.4340 0.0219 0.111 Uiso 1 1 calc R . . C43 C 0.7082(6) 0.3577(8) 0.0973(10) 0.098(5) Uani 1 1 d D . . H09A H 0.6814 0.3411 0.0384 0.118 Uiso 1 1 calc R . . H09B H 0.6776 0.3624 0.1396 0.118 Uiso 1 1 calc R . . C44 C 0.7630(4) 0.3074(6) 0.1333(6) 0.054(2) Uani 1 1 d D . . H04D H 0.7494 0.2755 0.1777 0.064 Uiso 1 1 calc R . . H04E H 0.7741 0.2789 0.0839 0.064 Uiso 1 1 calc R . . C51 C 1.1479(5) 0.4155(6) 0.3668(7) 0.058(3) Uani 1 1 d D . . H68A H 1.1208 0.4051 0.4122 0.070 Uiso 1 1 calc R . . H68B H 1.1285 0.4574 0.3317 0.070 Uiso 1 1 calc R . . C52 C 1.2205(5) 0.4280(7) 0.4119(9) 0.083(4) Uani 1 1 d D . . H67A H 1.2392 0.4674 0.3822 0.100 Uiso 1 1 calc R . . H67B H 1.2244 0.4400 0.4763 0.100 Uiso 1 1 calc R . . C53 C 1.2569(5) 0.3634(6) 0.4035(7) 0.060(3) Uani 1 1 d D . . H66A H 1.2759 0.3432 0.4638 0.072 Uiso 1 1 calc R . . H66B H 1.2945 0.3726 0.3728 0.072 Uiso 1 1 calc R . . C54 C 1.2067(5) 0.3143(5) 0.3489(7) 0.055(3) Uani 1 1 d D . . H65A H 1.2259 0.2917 0.3012 0.066 Uiso 1 1 calc R . . H65B H 1.1940 0.2771 0.3878 0.066 Uiso 1 1 calc R . . C61 C 1.1580(5) 0.3775(6) 0.1059(7) 0.056(3) Uani 1 1 d D . . H45A H 1.1848 0.3336 0.1162 0.067 Uiso 1 1 calc R . . H45B H 1.1795 0.4127 0.1513 0.067 Uiso 1 1 calc R . . C62 C 1.1549(5) 0.4040(7) 0.0144(7) 0.072(4) Uani 1 1 d D . . H46A H 1.1863 0.4442 0.0160 0.086 Uiso 1 1 calc R . . H46B H 1.1678 0.3666 -0.0239 0.086 Uiso 1 1 calc R . . C63 C 1.0855(5) 0.4262(6) -0.0211(7) 0.060(3) Uani 1 1 d D . . H47A H 1.0698 0.4096 -0.0841 0.072 Uiso 1 1 calc R . . H47B H 1.0823 0.4781 -0.0207 0.072 Uiso 1 1 calc R . . C64 C 1.0441(5) 0.3958(7) 0.0362(6) 0.062(3) Uani 1 1 d D . . H48A H 1.0162 0.4327 0.0562 0.075 Uiso 1 1 calc R . . H48B H 1.0135 0.3596 0.0025 0.075 Uiso 1 1 calc R . . C71 C 1.1070(5) 0.1980(5) 0.1085(6) 0.051(2) Uani 1 1 d D . . H23A H 1.1516 0.1997 0.0919 0.061 Uiso 1 1 calc R . . H23B H 1.0734 0.2237 0.0625 0.061 Uiso 1 1 calc R . . C72 C 1.0846(7) 0.1218(6) 0.1181(12) 0.108(7) Uani 1 1 d D . . H24A H 1.0379 0.1146 0.0822 0.130 Uiso 1 1 calc R . . H24B H 1.1151 0.0889 0.0959 0.130 Uiso 1 1 calc R . . C73 C 1.0871(6) 0.1090(6) 0.2144(12) 0.088(5) Uani 1 1 d D . . H20A H 1.0410 0.1085 0.2267 0.106 Uiso 1 1 calc R . . H20B H 1.1097 0.0637 0.2342 0.106 Uiso 1 1 calc R . . C74 C 1.1261(6) 0.1676(5) 0.2592(7) 0.057(3) Uani 1 1 d D . . H21A H 1.1751 0.1567 0.2717 0.068 Uiso 1 1 calc R . . H21B H 1.1132 0.1781 0.3171 0.068 Uiso 1 1 calc R . . N1 N 0.5733(3) 0.0456(3) 0.2836(4) 0.0244(12) Uani 1 1 d . . . O6 O 1.1108(3) 0.2269(3) 0.1982(3) 0.0318(11) Uani 1 1 d . . . O20 O 0.8784(3) 0.3607(3) 0.3650(3) 0.0304(11) Uani 1 1 d . . . O30 O 0.8203(3) 0.3495(3) 0.1759(3) 0.0332(12) Uani 1 1 d . . . O40 O 0.8634(3) 0.2200(3) 0.2882(3) 0.0312(11) Uani 1 1 d . . . O50 O 1.1479(3) 0.3569(3) 0.3087(3) 0.0313(11) Uani 1 1 d . . . O60 O 1.0890(3) 0.3645(3) 0.1133(3) 0.0328(11) Uani 1 1 d . . . Si1 Si 0.49731(9) 0.05193(9) 0.31503(11) 0.0208(4) Uani 1 1 d . . . Br1 Br 0.67201(5) 0.22189(5) 0.32782(8) 0.0563(3) Uani 1 1 d . . . Br2 Br 0.65245(5) 0.13034(6) 0.08845(6) 0.0531(3) Uani 1 1 d . . . Br9 Br 0.98368(5) 0.42807(6) 0.23814(7) 0.0584(3) Uani 1 1 d . . . Br20 Br 0.33104(5) 0.17268(6) 0.39650(6) 0.0500(3) Uani 1 1 d . . . Br21 Br 0.26237(5) 0.04579(5) 0.18968(8) 0.0580(3) Uani 1 1 d . . . Br22 Br 0.30827(4) 0.24754(4) 0.14040(6) 0.0408(2) Uani 1 1 d . . . In1 In 0.59813(2) 0.13611(3) 0.22197(3) 0.02678(13) Uani 1 1 d . . . In2 In 0.34635(2) 0.14308(3) 0.24065(3) 0.02429(13) Uani 1 1 d . . . Mg1 Mg 0.90962(11) 0.31374(12) 0.25907(15) 0.0235(5) Uani 1 1 d . . . Mg2 Mg 1.06031(11) 0.31796(12) 0.22251(15) 0.0248(5) Uani 1 1 d . . . Cl1 Cl 0.94867(7) 0.26565(8) 0.12323(9) 0.0168(3) Uani 1 1 d . . . Cl2 Cl 1.02129(7) 0.26845(8) 0.35763(10) 0.0204(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.016(3) 0.010(3) 0.022(3) -0.002(2) 0.006(2) 0.004(2) C2 0.022(3) 0.028(3) 0.015(3) 0.000(2) 0.004(2) 0.006(3) C3 0.026(3) 0.027(3) 0.018(3) 0.003(3) 0.007(3) 0.004(3) C4 0.029(4) 0.025(4) 0.029(4) 0.006(3) 0.012(3) 0.001(3) C5 0.019(3) 0.017(3) 0.028(3) -0.001(2) 0.009(3) -0.001(2) C6 0.038(4) 0.026(4) 0.045(4) 0.016(3) 0.008(4) -0.001(3) C7 0.043(5) 0.049(5) 0.019(3) 0.002(3) 0.006(3) 0.011(4) C8 0.035(4) 0.029(4) 0.030(4) 0.000(3) -0.002(3) 0.013(3) C9 0.070(7) 0.044(5) 0.064(6) -0.014(5) -0.004(5) 0.036(5) C10 0.046(5) 0.050(5) 0.043(5) 0.015(4) 0.004(4) 0.017(4) C11 0.034(5) 0.058(6) 0.083(7) 0.017(5) 0.008(5) 0.026(4) C12 0.042(4) 0.025(4) 0.027(4) -0.005(3) 0.003(3) -0.003(3) C13 0.058(6) 0.058(6) 0.023(4) 0.005(4) 0.009(4) -0.003(5) C14 0.067(6) 0.022(4) 0.055(5) 0.011(4) 0.022(5) -0.003(4) C15 0.036(4) 0.021(3) 0.041(4) -0.013(3) 0.011(3) -0.003(3) C21 0.044(5) 0.047(5) 0.033(4) -0.011(4) 0.006(4) -0.003(4) C22 0.068(6) 0.051(5) 0.034(4) -0.002(4) 0.021(4) -0.001(5) C23 0.058(6) 0.061(6) 0.040(5) -0.001(4) 0.026(4) 0.000(5) C24 0.029(4) 0.035(4) 0.044(4) 0.000(3) 0.015(3) 0.008(3) C31 0.043(5) 0.041(5) 0.038(4) 0.018(4) 0.013(4) -0.003(4) C32 0.096(9) 0.048(6) 0.077(8) 0.026(6) -0.035(7) -0.016(6) C33 0.134(14) 0.031(6) 0.157(15) -0.010(7) 0.061(12) 0.008(7) C34 0.107(10) 0.047(6) 0.056(6) -0.022(5) 0.022(6) -0.030(6) C41 0.047(5) 0.058(6) 0.051(5) 0.029(5) 0.004(4) 0.009(5) C42 0.052(7) 0.101(11) 0.107(10) 0.048(9) -0.019(7) 0.016(7) C43 0.041(6) 0.108(12) 0.122(12) 0.024(9) -0.034(7) 0.013(7) C44 0.033(5) 0.070(7) 0.048(5) -0.001(5) -0.011(4) 0.000(4) C51 0.048(6) 0.055(6) 0.065(6) -0.025(5) 0.000(5) 0.002(5) C52 0.044(6) 0.093(9) 0.103(10) -0.051(8) -0.004(6) -0.004(6) C53 0.041(5) 0.071(7) 0.058(6) -0.010(5) -0.013(5) 0.005(5) C54 0.036(5) 0.054(6) 0.065(6) -0.013(5) -0.011(4) 0.015(4) C61 0.034(5) 0.080(7) 0.057(6) 0.014(5) 0.016(4) -0.011(5) C62 0.044(6) 0.129(11) 0.045(6) 0.012(6) 0.017(5) -0.016(6) C63 0.065(7) 0.064(7) 0.049(6) 0.016(5) 0.008(5) -0.012(5) C64 0.038(5) 0.100(9) 0.046(5) 0.041(6) 0.002(4) 0.009(5) C71 0.038(5) 0.064(6) 0.049(5) -0.036(5) 0.005(4) 0.006(4) C72 0.083(9) 0.048(7) 0.150(14) -0.044(8) -0.071(9) 0.031(6) C73 0.042(6) 0.043(6) 0.180(16) 0.000(8) 0.028(8) 0.001(5) C74 0.071(7) 0.040(5) 0.065(6) 0.012(5) 0.027(5) 0.028(5) N1 0.025(3) 0.020(3) 0.027(3) 0.003(2) 0.004(2) -0.001(2) O6 0.032(3) 0.029(3) 0.035(3) -0.003(2) 0.009(2) 0.004(2) O20 0.030(3) 0.033(3) 0.029(3) -0.006(2) 0.009(2) 0.002(2) O30 0.026(3) 0.042(3) 0.029(3) 0.007(2) 0.000(2) 0.006(2) O40 0.036(3) 0.028(3) 0.027(3) 0.002(2) 0.001(2) -0.005(2) O50 0.028(3) 0.033(3) 0.029(3) -0.004(2) 0.000(2) 0.001(2) O60 0.026(3) 0.040(3) 0.032(3) 0.006(2) 0.006(2) 0.001(2) Si1 0.0259(9) 0.0188(9) 0.0179(8) 0.0036(7) 0.0055(7) 0.0006(7) Br1 0.0352(5) 0.0543(6) 0.0764(7) -0.0214(5) 0.0061(4) -0.0173(4) Br2 0.0437(5) 0.0766(7) 0.0458(5) -0.0005(4) 0.0245(4) -0.0041(5) Br9 0.0515(6) 0.0576(6) 0.0680(7) 0.0019(5) 0.0173(5) 0.0074(5) Br20 0.0430(5) 0.0785(7) 0.0321(4) 0.0024(4) 0.0161(4) 0.0215(5) Br21 0.0310(4) 0.0395(5) 0.1036(8) -0.0140(5) 0.0150(5) -0.0116(4) Br22 0.0408(5) 0.0338(4) 0.0462(5) 0.0100(3) 0.0061(4) 0.0128(3) In1 0.0224(2) 0.0273(3) 0.0319(3) 0.0010(2) 0.0087(2) -0.00135(19) In2 0.0204(2) 0.0239(2) 0.0292(3) 0.00024(19) 0.00682(19) 0.00221(18) Mg1 0.0223(11) 0.0247(12) 0.0235(11) 0.0007(9) 0.0045(9) 0.0031(9) Mg2 0.0203(11) 0.0260(12) 0.0276(12) -0.0014(9) 0.0040(9) 0.0027(9) Cl1 0.0119(6) 0.0268(8) 0.0129(6) -0.0022(5) 0.0051(5) 0.0015(6) Cl2 0.0150(7) 0.0276(8) 0.0189(7) 0.0002(6) 0.0046(5) 0.0038(6) _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 C1 C5 1.486(9) . ? C1 C2 1.488(8) . ? C1 Si1 1.909(6) . ? C1 In2 2.216(6) . ? C2 C3 1.359(9) . ? C2 C12 1.499(9) . ? C3 C4 1.446(10) . ? C3 C13 1.502(10) . ? C4 C5 1.387(9) . ? C4 C14 1.509(10) . ? C4 In1 2.550(7) . ? C5 C15 1.519(9) . ? C5 In1 2.566(6) . ? C6 Si1 1.867(8) . ? C7 Si1 1.870(7) . ? C8 N1 1.491(9) . ? C8 C11 1.497(13) . ? C8 C10 1.514(11) . ? C8 C9 1.516(12) . ? C21 O20 1.457(9) . ? C21 C22 1.460(12) . ? C22 C23 1.481(14) . ? C23 C24 1.476(11) . ? C24 O20 1.444(9) . ? C31 O40 1.459(9) . ? C31 C32 1.485(14) . ? C32 C33 1.45(2) . ? C33 C34 1.424(18) . ? C34 O40 1.436(10) . ? C41 O30 1.447(10) . ? C41 C42 1.509(14) . ? C42 C43 1.441(19) . ? C43 C44 1.474(14) . ? C44 O30 1.440(10) . ? C51 O50 1.420(10) . ? C51 C52 1.497(14) . ? C52 C53 1.452(16) . ? C53 C54 1.490(13) . ? C54 O50 1.459(10) . ? C61 O60 1.445(10) . ? C61 C62 1.466(13) . ? C62 C63 1.452(15) . ? C63 C64 1.454(13) . ? C64 O60 1.443(9) . ? C71 O6 1.454(9) . ? C71 C72 1.533(17) . ? C72 C73 1.47(2) . ? C73 C74 1.445(17) . ? C74 O6 1.449(10) . ? N1 Si1 1.710(6) . ? N1 In1 2.073(6) . ? O6 Mg2 2.084(5) . ? O20 Mg1 2.055(5) . ? O30 Mg1 2.079(5) . ? O40 Mg1 2.104(5) . ? O50 Mg2 2.093(5) . ? O60 Mg2 2.071(6) . ? Br1 In1 2.5340(12) . ? Br2 In1 2.5101(11) . ? Br9 Mg2 2.646(3) . ? Br9 Mg1 2.698(3) . ? Br20 In2 2.5154(10) . ? Br21 In2 2.5160(11) . ? Br22 In2 2.5175(10) . ? Mg1 Cl1 2.534(3) . ? Mg1 Cl2 2.570(3) . ? Mg1 Mg2 3.218(3) . ? Mg2 Cl2 2.534(3) . ? Mg2 Cl1 2.621(3) . ? 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 C5 C1 C2 103.4(5) . . ? C5 C1 Si1 115.0(4) . . ? C2 C1 Si1 115.3(4) . . ? C5 C1 In2 102.8(4) . . ? C2 C1 In2 104.0(4) . . ? Si1 C1 In2 114.8(3) . . ? C3 C2 C1 110.0(6) . . ? C3 C2 C12 125.3(6) . . ? C1 C2 C12 124.5(6) . . ? C2 C3 C4 108.9(6) . . ? C2 C3 C13 127.0(7) . . ? C4 C3 C13 124.0(7) . . ? C5 C4 C3 108.8(6) . . ? C5 C4 C14 125.8(7) . . ? C3 C4 C14 124.5(6) . . ? C5 C4 In1 74.9(4) . . ? C3 C4 In1 92.8(4) . . ? C14 C4 In1 109.1(5) . . ? C4 C5 C1 108.8(6) . . ? C4 C5 C15 124.8(6) . . ? C1 C5 C15 125.1(6) . . ? C4 C5 In1 73.7(4) . . ? C1 C5 In1 92.6(4) . . ? C15 C5 In1 111.4(4) . . ? N1 C8 C11 110.3(7) . . ? N1 C8 C10 110.8(6) . . ? C11 C8 C10 108.0(7) . . ? N1 C8 C9 108.6(6) . . ? C11 C8 C9 109.7(8) . . ? C10 C8 C9 109.4(8) . . ? O20 C21 C22 106.4(7) . . ? C21 C22 C23 105.2(7) . . ? C24 C23 C22 103.9(7) . . ? O20 C24 C23 106.6(7) . . ? O40 C31 C32 106.7(8) . . ? C33 C32 C31 106.4(9) . . ? C34 C33 C32 107.2(10) . . ? C33 C34 O40 108.1(9) . . ? O30 C41 C42 105.9(9) . . ? C43 C42 C41 106.9(9) . . ? C42 C43 C44 107.4(10) . . ? O30 C44 C43 105.8(9) . . ? O50 C51 C52 106.0(8) . . ? C53 C52 C51 106.9(9) . . ? C52 C53 C54 106.4(8) . . ? O50 C54 C53 106.2(8) . . ? O60 C61 C62 106.9(8) . . ? C63 C62 C61 106.8(8) . . ? C62 C63 C64 107.4(8) . . ? O60 C64 C63 107.8(8) . . ? O6 C71 C72 103.0(10) . . ? C73 C72 C71 107.7(9) . . ? C74 C73 C72 103.7(10) . . ? C73 C74 O6 106.3(10) . . ? C8 N1 Si1 127.6(5) . . ? C8 N1 In1 119.3(5) . . ? Si1 N1 In1 112.9(3) . . ? C74 O6 C71 105.3(7) . . ? C74 O6 Mg2 125.3(5) . . ? C71 O6 Mg2 123.5(5) . . ? C24 O20 C21 108.2(6) . . ? C24 O20 Mg1 125.5(4) . . ? C21 O20 Mg1 126.3(5) . . ? C44 O30 C41 108.8(6) . . ? C44 O30 Mg1 126.8(5) . . ? C41 O30 Mg1 123.4(5) . . ? C34 O40 C31 106.9(7) . . ? C34 O40 Mg1 126.2(5) . . ? C31 O40 Mg1 121.6(5) . . ? C51 O50 C54 106.6(6) . . ? C51 O50 Mg2 123.4(5) . . ? C54 O50 Mg2 124.5(5) . . ? C64 O60 C61 108.3(6) . . ? C64 O60 Mg2 126.0(5) . . ? C61 O60 Mg2 125.5(5) . . ? N1 Si1 C6 117.3(3) . . ? N1 Si1 C7 111.4(3) . . ? C6 Si1 C7 106.0(4) . . ? N1 Si1 C1 101.0(3) . . ? C6 Si1 C1 109.9(3) . . ? C7 Si1 C1 111.2(3) . . ? Mg2 Br9 Mg1 74.03(8) . . ? N1 In1 Br2 121.37(16) . . ? N1 In1 Br1 114.58(16) . . ? Br2 In1 Br1 103.77(4) . . ? N1 In1 C4 111.5(2) . . ? Br2 In1 C4 97.48(15) . . ? Br1 In1 C4 105.95(17) . . ? N1 In1 C5 89.0(2) . . ? Br2 In1 C5 128.81(15) . . ? Br1 In1 C5 97.56(15) . . ? C4 In1 C5 31.5(2) . . ? C1 In2 Br20 116.39(16) . . ? C1 In2 Br21 114.05(15) . . ? Br20 In2 Br21 103.86(4) . . ? C1 In2 Br22 106.92(16) . . ? Br20 In2 Br22 107.90(4) . . ? Br21 In2 Br22 107.29(4) . . ? O20 Mg1 O30 87.6(2) . . ? O20 Mg1 O40 88.6(2) . . ? O30 Mg1 O40 92.1(2) . . ? O20 Mg1 Cl1 175.41(19) . . ? O30 Mg1 Cl1 90.50(17) . . ? O40 Mg1 Cl1 95.60(17) . . ? O20 Mg1 Cl2 94.11(17) . . ? O30 Mg1 Cl2 178.29(19) . . ? O40 Mg1 Cl2 88.19(16) . . ? Cl1 Mg1 Cl2 87.80(9) . . ? O20 Mg1 Br9 90.93(17) . . ? O30 Mg1 Br9 95.55(17) . . ? O40 Mg1 Br9 172.27(17) . . ? Cl1 Mg1 Br9 85.10(8) . . ? Cl2 Mg1 Br9 84.15(8) . . ? O20 Mg1 Mg2 126.10(18) . . ? O30 Mg1 Mg2 128.16(18) . . ? O40 Mg1 Mg2 122.60(17) . . ? Cl1 Mg1 Mg2 52.60(7) . . ? Cl2 Mg1 Mg2 50.43(7) . . ? Br9 Mg1 Mg2 52.25(6) . . ? O60 Mg2 O6 88.8(2) . . ? O60 Mg2 O50 90.1(2) . . ? O6 Mg2 O50 91.3(2) . . ? O60 Mg2 Cl2 176.27(19) . . ? O6 Mg2 Cl2 94.97(17) . . ? O50 Mg2 Cl2 89.81(17) . . ? O60 Mg2 Cl1 93.41(17) . . ? O6 Mg2 Cl1 88.73(17) . . ? O50 Mg2 Cl1 176.49(19) . . ? Cl2 Mg2 Cl1 86.69(9) . . ? O60 Mg2 Br9 90.39(17) . . ? O6 Mg2 Br9 173.07(18) . . ? O50 Mg2 Br9 95.54(17) . . ? Cl2 Mg2 Br9 85.91(8) . . ? Cl1 Mg2 Br9 84.46(8) . . ? O60 Mg2 Mg1 126.25(17) . . ? O6 Mg2 Mg1 122.01(18) . . ? O50 Mg2 Mg1 127.25(17) . . ? Cl2 Mg2 Mg1 51.41(7) . . ? Cl1 Mg2 Mg1 50.18(6) . . ? Br9 Mg2 Mg1 53.72(6) . . ? Mg1 Cl1 Mg2 77.21(8) . . ? Mg2 Cl2 Mg1 78.16(8) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 2.523 _refine_diff_density_min -3.172 _refine_diff_density_rms 0.190