# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1810 # Replacement of CO ligands by the isolobal gallium(I) compound GaR # [R = C(SiMe3)3], formation of the transition metal gallium compounds # Mn2(CO)8((-GaR)2 and Fe3(CO)9((-CO)(-GaR)2 data_Mn2(CO)8((-GaR)2 #2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H64 Ga2 Mn2 O8 Si6' _chemical_formula_weight 1006.70 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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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 monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 21.2302(17) _cell_length_b 9.4767(4) _cell_length_c 23.7715(18) _cell_angle_alpha 90.00 _cell_angle_beta 95.390(9) _cell_angle_gamma 90.00 _cell_volume 4761.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 193 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour orange _exptl_crystal_size_max 1.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.404 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2088 _exptl_absorpt_coefficient_mu 1.830 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 33624 _diffrn_reflns_av_R_equivalents 0.1663 _diffrn_reflns_av_sigmaI/netI 0.2042 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8757 _reflns_number_gt 3947 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8757 _refine_ls_number_parameters 453 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1405 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1603 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 0.655 _refine_ls_restrained_S_all 0.655 _refine_ls_shift/su_max 1.144 _refine_ls_shift/su_mean 0.035 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.50970(4) 0.78633(10) 0.33223(3) 0.0202(2) Uani 1 d . . . Ga2 Ga 0.34757(4) 0.74030(10) 0.39924(3) 0.0197(2) Uani 1 d . . . Mn1 Mn 0.44703(5) 0.62137(14) 0.38938(5) 0.0235(3) Uani 1 d . . . Mn2 Mn 0.42787(5) 0.92665(14) 0.37043(5) 0.0228(3) Uani 1 d . . . C1 C 0.5800(3) 0.7895(9) 0.2826(3) 0.0195(16) Uani 1 d . . . Si11 Si 0.56381(12) 0.6593(3) 0.22143(10) 0.0348(6) Uani 1 d . . . C111 C 0.4933(5) 0.7121(13) 0.1726(4) 0.058(3) Uani 1 d . . . H11A H 0.4842 0.6396 0.1448 0.070 Uiso 1 calc R . . H11B H 0.5022 0.7988 0.1540 0.070 Uiso 1 calc R . . H11C H 0.4575 0.7249 0.1938 0.070 Uiso 1 calc R . . C112 C 0.5477(5) 0.4751(11) 0.2431(5) 0.049(3) Uani 1 d . . . H11D H 0.5172 0.4759 0.2705 0.059 Uiso 1 calc R . . H11E H 0.5863 0.4327 0.2594 0.059 Uiso 1 calc R . . H11F H 0.5314 0.4217 0.2106 0.059 Uiso 1 calc R . . C113 C 0.6337(6) 0.6459(14) 0.1775(5) 0.064(3) Uani 1 d . . . H11G H 0.6724 0.6519 0.2018 0.076 Uiso 1 calc R . . H11H H 0.6320 0.7217 0.1507 0.076 Uiso 1 calc R . . H11I H 0.6322 0.5573 0.1579 0.076 Uiso 1 calc R . . Si12 Si 0.65728(10) 0.7437(3) 0.32823(10) 0.0331(6) Uani 1 d . . . C121 C 0.6825(5) 0.5555(12) 0.3262(5) 0.053(3) Uani 1 d . . . H12A H 0.6816 0.5249 0.2877 0.063 Uiso 1 calc R . . H12B H 0.6542 0.4984 0.3458 0.063 Uiso 1 calc R . . H12C H 0.7247 0.5464 0.3442 0.063 Uiso 1 calc R . . C122 C 0.6509(5) 0.7902(12) 0.4046(4) 0.047(3) Uani 1 d . . . H12D H 0.6170 0.7375 0.4185 0.057 Uiso 1 calc R . . H12E H 0.6425 0.8893 0.4078 0.057 Uiso 1 calc R . . H12F H 0.6899 0.7675 0.4265 0.057 Uiso 1 calc R . . C123 C 0.7288(4) 0.8393(13) 0.3070(5) 0.052(3) Uani 1 d . . . H12G H 0.7652 0.8123 0.3316 0.062 Uiso 1 calc R . . H12H H 0.7223 0.9392 0.3097 0.062 Uiso 1 calc R . . H12I H 0.7354 0.8152 0.2688 0.062 Uiso 1 calc R . . Si13 Si 0.58271(10) 0.9797(3) 0.25583(10) 0.0302(6) Uani 1 d . . . C131 C 0.6072(5) 1.1037(11) 0.3157(4) 0.043(2) Uani 1 d . . . H13A H 0.6478 1.0757 0.3335 0.051 Uiso 1 calc R . . H13B H 0.5765 1.1008 0.3429 0.051 Uiso 1 calc R . . H13C H 0.6100 1.1980 0.3014 0.051 Uiso 1 calc R . . C132 C 0.6401(5) 1.0088(13) 0.2004(5) 0.055(3) Uani 1 d . . . H13D H 0.6455 1.1081 0.1947 0.066 Uiso 1 calc R . . H13E H 0.6236 0.9658 0.1655 0.066 Uiso 1 calc R . . H13F H 0.6802 0.9670 0.2129 0.066 Uiso 1 calc R . . C133 C 0.5046(4) 1.0434(11) 0.2199(4) 0.039(2) Uani 1 d . . . H13G H 0.4705 0.9975 0.2365 0.046 Uiso 1 calc R . . H13H H 0.5024 1.0214 0.1804 0.046 Uiso 1 calc R . . H13I H 0.5013 1.1436 0.2247 0.046 Uiso 1 calc R . . C2 C 0.2560(3) 0.7265(9) 0.4117(3) 0.0202(16) Uani 1 d . . . Si21 Si 0.23472(10) 0.5287(3) 0.40624(10) 0.0278(5) Uani 1 d . . . C211 C 0.1466(4) 0.4945(12) 0.3949(5) 0.047(3) Uani 1 d . . . H21A H 0.1301 0.5342 0.3594 0.057 Uiso 1 calc R . . H21B H 0.1261 0.5375 0.4249 0.057 Uiso 1 calc R . . H21C H 0.1390 0.3947 0.3947 0.057 Uiso 1 calc R . . C212 C 0.2678(4) 0.4391(10) 0.3451(3) 0.033(2) Uani 1 d . . . H21D H 0.3095 0.4045 0.3568 0.040 Uiso 1 calc R . . H21E H 0.2699 0.5054 0.3148 0.040 Uiso 1 calc R . . H21F H 0.2409 0.3617 0.3325 0.040 Uiso 1 calc R . . C213 C 0.2647(5) 0.4267(12) 0.4710(4) 0.048(3) Uani 1 d . . . H21G H 0.2645 0.3277 0.4624 0.058 Uiso 1 calc R . . H21H H 0.2378 0.4441 0.5006 0.058 Uiso 1 calc R . . H21I H 0.3071 0.4561 0.4832 0.058 Uiso 1 calc R . . Si22 Si 0.24563(11) 0.7927(3) 0.48614(10) 0.0350(6) Uani 1 d . . . C221 C 0.2219(5) 0.9831(12) 0.4921(5) 0.055(3) Uani 1 d . . . H22A H 0.2329 1.0155 0.5300 0.066 Uiso 1 calc R . . H22B H 0.1770 0.9919 0.4830 0.066 Uiso 1 calc R . . H22C H 0.2436 1.0391 0.4663 0.066 Uiso 1 calc R . . C222 C 0.3217(5) 0.7682(14) 0.5318(4) 0.055(3) Uani 1 d . . . H22D H 0.3528 0.8333 0.5203 0.066 Uiso 1 calc R . . H22E H 0.3366 0.6734 0.5279 0.066 Uiso 1 calc R . . H22F H 0.3148 0.7855 0.5705 0.066 Uiso 1 calc R . . C223 C 0.1800(5) 0.7020(15) 0.5211(4) 0.060(3) Uani 1 d . . . H22G H 0.1881 0.6024 0.5231 0.072 Uiso 1 calc R . . H22H H 0.1403 0.7188 0.4994 0.072 Uiso 1 calc R . . H22I H 0.1784 0.7388 0.5586 0.072 Uiso 1 calc R . . Si23 Si 0.20429(10) 0.8292(3) 0.35536(10) 0.0304(6) Uani 1 d . . . C231 C 0.2002(4) 0.7397(12) 0.2847(4) 0.044(2) Uani 1 d . . . H23A H 0.1752 0.7956 0.2574 0.053 Uiso 1 calc R . . H23B H 0.1813 0.6483 0.2874 0.053 Uiso 1 calc R . . H23C H 0.2422 0.7295 0.2733 0.053 Uiso 1 calc R . . C232 C 0.2322(4) 1.0136(10) 0.3428(4) 0.043(2) Uani 1 d . . . H23D H 0.2734 1.0103 0.3294 0.051 Uiso 1 calc R . . H23E H 0.2342 1.0660 0.3775 0.051 Uiso 1 calc R . . H23F H 0.2031 1.0588 0.3151 0.051 Uiso 1 calc R . . C233 C 0.1198(4) 0.8475(13) 0.3735(5) 0.053(3) Uani 1 d . . . H23G H 0.1118 0.9438 0.3832 0.064 Uiso 1 calc R . . H23H H 0.1132 0.7877 0.4050 0.064 Uiso 1 calc R . . H23I H 0.0914 0.8203 0.3416 0.064 Uiso 1 calc R . . C11 C 0.4700(4) 0.6846(12) 0.4616(4) 0.040(2) Uani 1 d . . . O11 O 0.4823(3) 0.7163(10) 0.5080(3) 0.066(2) Uani 1 d . . . C12 C 0.5215(5) 0.5267(12) 0.3887(4) 0.044(3) Uani 1 d . . . O12 O 0.5647(3) 0.4561(9) 0.3922(4) 0.067(3) Uani 1 d . . . C13 C 0.4137(4) 0.5748(10) 0.3173(4) 0.034(2) Uani 1 d . . . O13 O 0.3933(3) 0.5464(9) 0.2725(3) 0.056(2) Uani 1 d . . . C14 C 0.4134(4) 0.4640(12) 0.4174(4) 0.041(2) Uani 1 d . . . O14 O 0.3978(4) 0.3590(10) 0.4348(5) 0.086(3) Uani 1 d . . . C21 C 0.4420(5) 1.0992(11) 0.3414(4) 0.040(2) Uani 1 d . . . O21 O 0.4474(4) 1.2106(9) 0.3248(3) 0.067(2) Uani 1 d . . . C22 C 0.3763(4) 1.0093(10) 0.4172(4) 0.034(2) Uani 1 d . . . O22 O 0.3500(3) 1.0766(8) 0.4482(3) 0.0487(18) Uani 1 d . . . C23 C 0.3810(4) 0.8895(10) 0.3031(4) 0.031(2) Uani 1 d . . . O23 O 0.3559(3) 0.8679(8) 0.2588(3) 0.0479(18) Uani 1 d . . . C24 C 0.4963(4) 0.9557(11) 0.4220(4) 0.037(2) Uani 1 d . . . O24 O 0.5398(3) 0.9827(9) 0.4522(3) 0.061(2) Uani 1 d . . . CP1 C 0.4723(14) 0.799(4) 0.0019(12) 0.176(10) Uiso 1 d . . . HP1A H 0.5175 0.8047 0.0092 0.212 Uiso 1 calc R . . HP1B H 0.4539 0.8560 0.0294 0.212 Uiso 1 calc R . . CP2 C 0.454(3) 0.667(7) 0.007(2) 0.35(3) Uiso 1 d . . . HP2A H 0.4140 0.6615 0.0221 0.415 Uiso 1 calc R . . HP2B H 0.4850 0.6141 0.0305 0.415 Uiso 1 calc R . . CP3 C 0.450(2) 0.611(5) -0.0610(18) 0.28(2) Uiso 1 d . . . HP3A H 0.4890 0.6210 -0.0779 0.337 Uiso 1 calc R . . HP3B H 0.4335 0.5174 -0.0661 0.337 Uiso 1 calc R . . CP4 C 0.4077(17) 0.711(4) -0.0773(15) 0.218(14) Uiso 1 d . . . HP4A H 0.3700 0.7037 -0.0581 0.262 Uiso 1 calc R . . HP4B H 0.3970 0.7111 -0.1174 0.262 Uiso 1 calc R . . CP5 C 0.4533(19) 0.854(5) -0.0549(17) 0.259(17) Uiso 1 d . . . HP5A H 0.4885 0.8680 -0.0768 0.311 Uiso 1 calc R . . HP5B H 0.4290 0.9396 -0.0541 0.311 Uiso 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 Ga1 0.0182(4) 0.0207(5) 0.0219(4) 0.0005(3) 0.0021(3) -0.0009(3) Ga2 0.0172(4) 0.0196(6) 0.0222(4) 0.0004(3) 0.0003(3) -0.0006(3) Mn1 0.0180(5) 0.0201(8) 0.0322(6) 0.0067(5) 0.0020(5) 0.0008(5) Mn2 0.0214(6) 0.0181(8) 0.0294(6) 0.0002(5) 0.0051(5) -0.0007(5) C1 0.015(3) 0.020(5) 0.025(4) 0.002(3) 0.007(3) -0.002(3) Si11 0.0417(14) 0.0333(17) 0.0305(12) -0.0070(10) 0.0090(10) -0.0009(11) C111 0.075(7) 0.061(8) 0.034(5) -0.005(5) -0.020(5) -0.016(6) C112 0.054(6) 0.036(7) 0.058(6) -0.001(5) 0.010(5) 0.004(5) C113 0.078(8) 0.056(9) 0.062(7) -0.017(6) 0.034(6) -0.003(6) Si12 0.0199(10) 0.0357(17) 0.0433(13) 0.0085(11) 0.0015(9) 0.0030(10) C121 0.041(5) 0.052(8) 0.068(7) 0.015(6) 0.018(5) 0.014(5) C122 0.046(5) 0.047(7) 0.045(5) 0.007(5) -0.018(4) 0.003(5) C123 0.020(4) 0.069(9) 0.065(7) 0.015(6) 0.000(4) -0.002(5) Si13 0.0261(11) 0.0296(16) 0.0352(13) 0.0097(10) 0.0042(9) -0.0042(10) C131 0.044(5) 0.036(7) 0.048(5) 0.006(4) -0.004(4) -0.008(4) C132 0.037(5) 0.061(9) 0.069(7) 0.029(6) 0.019(5) -0.005(5) C133 0.039(5) 0.041(7) 0.034(5) 0.014(4) -0.004(4) -0.001(4) C2 0.008(3) 0.019(5) 0.033(4) -0.001(3) -0.004(3) 0.001(3) Si21 0.0258(11) 0.0258(16) 0.0319(12) 0.0026(10) 0.0026(9) -0.0044(9) C211 0.034(5) 0.046(7) 0.064(7) -0.008(5) 0.017(5) -0.014(4) C212 0.031(4) 0.035(6) 0.034(4) -0.014(4) 0.001(4) -0.006(4) C213 0.056(6) 0.039(7) 0.051(6) 0.019(5) 0.011(5) 0.008(5) Si22 0.0315(12) 0.0443(18) 0.0301(12) -0.0098(11) 0.0073(10) -0.0066(11) C221 0.051(6) 0.049(8) 0.068(7) -0.022(6) 0.028(5) -0.011(5) C222 0.060(6) 0.074(9) 0.031(5) -0.010(5) -0.004(4) -0.013(6) C223 0.051(6) 0.079(10) 0.052(6) -0.015(6) 0.017(5) -0.015(6) Si23 0.0228(11) 0.0319(17) 0.0356(12) 0.0060(10) -0.0026(9) 0.0032(10) C231 0.040(5) 0.052(8) 0.036(5) 0.012(4) -0.013(4) -0.001(5) C232 0.037(5) 0.028(6) 0.059(6) 0.016(5) -0.008(4) 0.003(4) C233 0.026(5) 0.049(8) 0.083(8) 0.020(6) -0.002(5) 0.009(4) C11 0.029(5) 0.054(7) 0.038(5) 0.013(4) 0.001(4) 0.011(4) O11 0.063(5) 0.108(8) 0.025(3) 0.007(4) -0.006(3) 0.003(5) C12 0.041(5) 0.035(7) 0.058(6) 0.019(5) 0.008(5) 0.006(5) O12 0.041(4) 0.062(6) 0.102(6) 0.039(5) 0.032(4) 0.031(4) C13 0.034(5) 0.017(6) 0.054(6) -0.003(4) 0.013(4) -0.003(4) O13 0.060(4) 0.064(6) 0.044(4) -0.023(4) 0.006(3) -0.017(4) C14 0.019(4) 0.042(7) 0.062(6) 0.019(5) 0.007(4) 0.005(4) O14 0.048(5) 0.045(7) 0.165(9) 0.062(6) 0.014(5) -0.002(4) C21 0.054(6) 0.021(7) 0.048(5) 0.004(4) 0.021(5) -0.001(4) O21 0.103(6) 0.021(5) 0.082(5) 0.005(4) 0.030(5) -0.003(4) C22 0.029(4) 0.028(6) 0.046(5) -0.005(4) 0.011(4) 0.001(4) O22 0.047(4) 0.035(5) 0.069(4) -0.015(4) 0.032(3) -0.006(3) C23 0.018(4) 0.035(6) 0.042(5) 0.014(4) 0.004(4) 0.003(3) O23 0.045(4) 0.060(6) 0.036(4) 0.012(3) -0.011(3) 0.002(3) C24 0.024(4) 0.043(7) 0.046(5) -0.017(4) 0.009(4) -0.002(4) O24 0.041(4) 0.093(7) 0.049(4) -0.038(4) 0.006(3) -0.021(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 1.987(7) . ? Ga1 Mn2 2.4304(15) . ? Ga1 Mn1 2.5297(15) . ? Ga2 C2 1.999(7) . ? Ga2 Mn1 2.4242(14) . ? Ga2 Mn2 2.5910(15) . ? Mn1 C14 1.808(10) . ? Mn1 C12 1.818(10) . ? Mn1 C11 1.840(10) . ? Mn1 C13 1.845(10) . ? Mn1 Mn2 2.9502(18) . ? Mn2 C22 1.810(9) . ? Mn2 C21 1.811(10) . ? Mn2 C24 1.832(9) . ? Mn2 C23 1.838(9) . ? C1 Si13 1.915(8) . ? C1 Si11 1.914(8) . ? C1 Si12 1.930(7) . ? Si11 C112 1.861(11) . ? Si11 C111 1.874(10) . ? Si11 C113 1.897(11) . ? 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 0.9600 . ? C113 H11H 0.9600 . ? C113 H11I 0.9600 . ? Si12 C121 1.865(11) . ? Si12 C123 1.877(10) . ? Si12 C122 1.886(10) . ? C121 H12A 0.9599 . ? C121 H12B 0.9599 . ? C121 H12C 0.9599 . ? C122 H12D 0.9600 . ? C122 H12E 0.9600 . ? C122 H12F 0.9600 . ? C123 H12G 0.9599 . ? C123 H12H 0.9599 . ? C123 H12I 0.9599 . ? Si13 C131 1.882(10) . ? Si13 C132 1.898(10) . ? Si13 C133 1.891(8) . ? C131 H13A 0.9601 . ? C131 H13B 0.9601 . ? C131 H13C 0.9601 . ? C132 H13D 0.9599 . ? C132 H13E 0.9599 . ? C132 H13F 0.9599 . ? C133 H13G 0.9599 . ? C133 H13H 0.9599 . ? C133 H13I 0.9599 . ? C2 Si22 1.910(8) . ? C2 Si23 1.915(7) . ? C2 Si21 1.929(8) . ? Si21 C212 1.875(8) . ? Si21 C213 1.878(9) . ? Si21 C211 1.892(9) . ? C211 H21A 0.9599 . ? C211 H21B 0.9599 . ? C211 H21C 0.9599 . ? C212 H21D 0.9600 . ? C212 H21E 0.9600 . ? C212 H21F 0.9600 . ? C213 H21G 0.9599 . ? C213 H21H 0.9599 . ? C213 H21I 0.9599 . ? Si22 C222 1.874(10) . ? Si22 C221 1.882(12) . ? Si22 C223 1.894(11) . ? C221 H22A 0.9600 . ? C221 H22B 0.9600 . ? C221 H22C 0.9600 . ? C222 H22D 0.9599 . ? C222 H22E 0.9599 . ? C222 H22F 0.9599 . ? C223 H22G 0.9599 . ? C223 H22H 0.9599 . ? C223 H22I 0.9599 . ? Si23 C232 1.878(10) . ? Si23 C231 1.876(10) . ? Si23 C233 1.893(10) . ? C231 H23A 0.9599 . ? C231 H23B 0.9599 . ? C231 H23C 0.9599 . ? C232 H23D 0.9599 . ? C232 H23E 0.9599 . ? C232 H23F 0.9599 . ? C233 H23G 0.9599 . ? C233 H23H 0.9599 . ? C233 H23I 0.9599 . ? C11 O11 1.150(11) . ? C12 O12 1.132(11) . ? C13 O13 1.143(10) . ? C14 O14 1.138(12) . ? C21 O21 1.137(12) . ? C22 O22 1.156(10) . ? C23 O23 1.153(10) . ? C24 O24 1.144(10) . ? CP1 CP2 1.31(6) . ? CP1 CP5 1.47(4) . ? CP1 HP1A 0.9600 . ? CP1 HP1B 0.9600 . ? CP2 CP3 1.70(6) . ? CP2 HP2A 0.9600 . ? CP2 HP2B 0.9600 . ? CP3 CP4 1.33(5) . ? CP3 HP3A 0.9600 . ? CP3 HP3B 0.9600 . ? CP4 CP5 1.72(5) . ? CP4 HP4A 0.9600 . ? CP4 HP4B 0.9600 . ? CP5 HP5A 0.9600 . ? CP5 HP5B 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 Mn2 144.7(2) . . ? C1 Ga1 Mn1 142.2(2) . . ? Mn2 Ga1 Mn1 72.96(5) . . ? C2 Ga2 Mn1 148.5(2) . . ? C2 Ga2 Mn2 139.2(2) . . ? Mn1 Ga2 Mn2 71.98(5) . . ? C14 Mn1 C12 88.3(4) . . ? C14 Mn1 C11 90.2(5) . . ? C12 Mn1 C11 90.8(4) . . ? C14 Mn1 C13 90.8(4) . . ? C12 Mn1 C13 97.6(4) . . ? C11 Mn1 C13 171.5(4) . . ? C14 Mn1 Ga2 88.3(3) . . ? C12 Mn1 Ga2 174.7(3) . . ? C11 Mn1 Ga2 85.1(3) . . ? C13 Mn1 Ga2 86.5(3) . . ? C14 Mn1 Ga1 162.5(3) . . ? C12 Mn1 Ga1 78.4(3) . . ? C11 Mn1 Ga1 101.1(3) . . ? C13 Mn1 Ga1 79.9(3) . . ? Ga2 Mn1 Ga1 105.75(5) . . ? C14 Mn1 Mn2 144.3(3) . . ? C12 Mn1 Mn2 126.1(3) . . ? C11 Mn1 Mn2 81.0(3) . . ? C13 Mn1 Mn2 93.3(3) . . ? Ga2 Mn1 Mn2 56.63(4) . . ? Ga1 Mn1 Mn2 51.97(4) . . ? C22 Mn2 C21 88.6(4) . . ? C22 Mn2 C24 90.7(4) . . ? C21 Mn2 C24 88.3(5) . . ? C22 Mn2 C23 108.0(4) . . ? C21 Mn2 C23 86.3(4) . . ? C24 Mn2 C23 160.4(4) . . ? C22 Mn2 Ga1 163.9(3) . . ? C21 Mn2 Ga1 101.6(3) . . ? C24 Mn2 Ga1 77.4(3) . . ? C23 Mn2 Ga1 85.2(3) . . ? C22 Mn2 Ga2 71.4(3) . . ? C21 Mn2 Ga2 148.5(3) . . ? C24 Mn2 Ga2 115.2(3) . . ? C23 Mn2 Ga2 77.5(3) . . ? Ga1 Mn2 Ga2 103.71(5) . . ? C22 Mn2 Mn1 114.4(3) . . ? C21 Mn2 Mn1 156.7(3) . . ? C24 Mn2 Mn1 87.5(3) . . ? C23 Mn2 Mn1 90.1(3) . . ? Ga1 Mn2 Mn1 55.07(4) . . ? Ga2 Mn2 Mn1 51.39(4) . . ? Si13 C1 Si11 111.3(4) . . ? Si13 C1 Si12 110.3(4) . . ? Si11 C1 Si12 111.4(4) . . ? Si13 C1 Ga1 105.1(4) . . ? Si11 C1 Ga1 110.5(3) . . ? Si12 C1 Ga1 108.0(3) . . ? C112 Si11 C111 105.4(5) . . ? C112 Si11 C1 114.7(4) . . ? C111 Si11 C1 112.0(4) . . ? C112 Si11 C113 105.3(5) . . ? C111 Si11 C113 107.3(5) . . ? C1 Si11 C113 111.6(4) . . ? 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 109.4 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C121 Si12 C123 102.3(5) . . ? C121 Si12 C122 107.1(5) . . ? C123 Si12 C122 106.2(5) . . ? C121 Si12 C1 115.6(4) . . ? C123 Si12 C1 114.1(4) . . ? C122 Si12 C1 110.7(4) . . ? 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 109.4 . . ? 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 . . ? C131 Si13 C132 106.6(5) . . ? C131 Si13 C133 108.1(5) . . ? C132 Si13 C133 103.5(4) . . ? C131 Si13 C1 110.6(4) . . ? C132 Si13 C1 114.2(4) . . ? C133 Si13 C1 113.4(4) . . ? Si13 C131 H13A 109.5 . . ? Si13 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? Si13 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? Si13 C132 H13D 109.5 . . ? Si13 C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? Si13 C132 H13F 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? Si13 C133 H13G 109.5 . . ? Si13 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? Si13 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? Si22 C2 Si23 111.9(4) . . ? Si22 C2 Si21 109.6(4) . . ? Si23 C2 Si21 109.4(3) . . ? Si22 C2 Ga2 108.3(3) . . ? Si23 C2 Ga2 111.4(4) . . ? Si21 C2 Ga2 106.1(4) . . ? C212 Si21 C213 106.3(5) . . ? C212 Si21 C211 104.4(4) . . ? C213 Si21 C211 106.4(5) . . ? C212 Si21 C2 112.9(4) . . ? C213 Si21 C2 112.7(4) . . ? C211 Si21 C2 113.4(4) . . ? 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 109.4 . . ? 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 . . ? C222 Si22 C221 107.3(5) . . ? C222 Si22 C223 108.6(5) . . ? C221 Si22 C223 100.9(5) . . ? C222 Si22 C2 109.1(4) . . ? C221 Si22 C2 116.1(4) . . ? C223 Si22 C2 114.2(4) . . ? 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 . . ? C232 Si23 C231 105.5(5) . . ? C232 Si23 C233 105.7(5) . . ? C231 Si23 C233 106.3(5) . . ? C232 Si23 C2 114.6(4) . . ? C231 Si23 C2 111.8(4) . . ? C233 Si23 C2 112.3(4) . . ? Si23 C231 H23A 109.5 . . ? Si23 C231 H23B 109.5 . . ? H23A C231 H23B 109.5 . . ? Si23 C231 H23C 109.5 . . ? H23A C231 H23C 109.5 . . ? H23B C231 H23C 109.5 . . ? Si23 C232 H23D 109.5 . . ? Si23 C232 H23E 109.5 . . ? H23D C232 H23E 109.5 . . ? Si23 C232 H23F 109.5 . . ? H23D C232 H23F 109.5 . . ? H23E C232 H23F 109.5 . . ? Si23 C233 H23G 109.5 . . ? Si23 C233 H23H 109.5 . . ? H23G C233 H23H 109.5 . . ? Si23 C233 H23I 109.5 . . ? H23G C233 H23I 109.5 . . ? H23H C233 H23I 109.5 . . ? O11 C11 Mn1 175.3(10) . . ? O12 C12 Mn1 171.7(9) . . ? O13 C13 Mn1 179.6(6) . . ? O14 C14 Mn1 173.3(8) . . ? O21 C21 Mn2 175.4(9) . . ? O22 C22 Mn2 170.2(8) . . ? O23 C23 Mn2 174.6(7) . . ? O24 C24 Mn2 175.1(10) . . ? CP2 CP1 CP5 111(4) . . ? CP2 CP1 HP1A 111.3 . . ? CP5 CP1 HP1A 109.5 . . ? CP2 CP1 HP1B 107.6 . . ? CP5 CP1 HP1B 109.0 . . ? HP1A CP1 HP1B 107.9 . . ? CP1 CP2 CP3 101(4) . . ? CP1 CP2 HP2A 113.2 . . ? CP3 CP2 HP2A 113.3 . . ? CP1 CP2 HP2B 109.3 . . ? CP3 CP2 HP2B 110.3 . . ? HP2A CP2 HP2B 109.0 . . ? CP4 CP3 CP2 92(4) . . ? CP4 CP3 HP3A 116.6 . . ? CP2 CP3 HP3A 115.2 . . ? CP4 CP3 HP3B 110.5 . . ? CP2 CP3 HP3B 111.1 . . ? HP3A CP3 HP3B 110.4 . . ? CP3 CP4 CP5 97(3) . . ? CP3 CP4 HP4A 115.4 . . ? CP5 CP4 HP4A 113.3 . . ? CP3 CP4 HP4B 110.0 . . ? CP5 CP4 HP4B 110.8 . . ? HP4A CP4 HP4B 109.5 . . ? CP1 CP5 CP4 96(3) . . ? CP1 CP5 HP5A 112.2 . . ? CP4 CP5 HP5A 114.1 . . ? CP1 CP5 HP5B 112.7 . . ? CP4 CP5 HP5B 111.5 . . ? HP5A CP5 HP5B 110.0 . . ? 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 C2 Ga2 Mn1 C14 -14.3(5) . . . . ? Mn2 Ga2 Mn1 C14 172.8(3) . . . . ? C2 Ga2 Mn1 C12 -64(4) . . . . ? Mn2 Ga2 Mn1 C12 123(4) . . . . ? C2 Ga2 Mn1 C11 -104.6(5) . . . . ? Mn2 Ga2 Mn1 C11 82.4(3) . . . . ? C2 Ga2 Mn1 C13 76.7(5) . . . . ? Mn2 Ga2 Mn1 C13 -96.3(3) . . . . ? C2 Ga2 Mn1 Ga1 155.1(4) . . . . ? Mn2 Ga2 Mn1 Ga1 -17.79(5) . . . . ? C2 Ga2 Mn1 Mn2 172.9(4) . . . . ? C1 Ga1 Mn1 C14 -15.3(10) . . . . ? Mn2 Ga1 Mn1 C14 161.2(10) . . . . ? C1 Ga1 Mn1 C12 25.9(5) . . . . ? Mn2 Ga1 Mn1 C12 -157.7(4) . . . . ? C1 Ga1 Mn1 C11 114.4(4) . . . . ? Mn2 Ga1 Mn1 C11 -69.1(3) . . . . ? C1 Ga1 Mn1 C13 -74.1(4) . . . . ? Mn2 Ga1 Mn1 C13 102.3(3) . . . . ? C1 Ga1 Mn1 Ga2 -157.6(3) . . . . ? Mn2 Ga1 Mn1 Ga2 18.90(5) . . . . ? C1 Ga1 Mn1 Mn2 -176.5(3) . . . . ? C1 Ga1 Mn2 C22 -130.9(11) . . . . ? Mn1 Ga1 Mn2 C22 52.9(11) . . . . ? C1 Ga1 Mn2 C21 -2.4(5) . . . . ? Mn1 Ga1 Mn2 C21 -178.7(3) . . . . ? C1 Ga1 Mn2 C24 -88.0(5) . . . . ? Mn1 Ga1 Mn2 C24 95.8(3) . . . . ? C1 Ga1 Mn2 C23 82.9(4) . . . . ? Mn1 Ga1 Mn2 C23 -93.4(3) . . . . ? C1 Ga1 Mn2 Ga2 158.8(4) . . . . ? Mn1 Ga1 Mn2 Ga2 -17.47(4) . . . . ? C1 Ga1 Mn2 Mn1 176.2(4) . . . . ? C2 Ga2 Mn2 C22 40.0(4) . . . . ? Mn1 Ga2 Mn2 C22 -145.7(3) . . . . ? C2 Ga2 Mn2 C21 -13.2(7) . . . . ? Mn1 Ga2 Mn2 C21 161.1(6) . . . . ? C2 Ga2 Mn2 C24 121.7(4) . . . . ? Mn1 Ga2 Mn2 C24 -64.0(3) . . . . ? C2 Ga2 Mn2 C23 -74.1(4) . . . . ? Mn1 Ga2 Mn2 C23 100.2(3) . . . . ? C2 Ga2 Mn2 Ga1 -156.0(3) . . . . ? Mn1 Ga2 Mn2 Ga1 18.36(5) . . . . ? C2 Ga2 Mn2 Mn1 -174.3(3) . . . . ? C14 Mn1 Mn2 C22 23.6(6) . . . . ? C12 Mn1 Mn2 C22 -138.5(5) . . . . ? C11 Mn1 Mn2 C22 -54.1(4) . . . . ? C13 Mn1 Mn2 C22 119.6(4) . . . . ? Ga2 Mn1 Mn2 C22 36.0(3) . . . . ? Ga1 Mn1 Mn2 C22 -166.0(3) . . . . ? C14 Mn1 Mn2 C21 -167.2(10) . . . . ? C12 Mn1 Mn2 C21 30.7(9) . . . . ? C11 Mn1 Mn2 C21 115.1(9) . . . . ? C13 Mn1 Mn2 C21 -71.1(9) . . . . ? Ga2 Mn1 Mn2 C21 -154.8(8) . . . . ? Ga1 Mn1 Mn2 C21 3.3(8) . . . . ? C14 Mn1 Mn2 C24 113.2(6) . . . . ? C12 Mn1 Mn2 C24 -48.9(5) . . . . ? C11 Mn1 Mn2 C24 35.4(4) . . . . ? C13 Mn1 Mn2 C24 -150.8(4) . . . . ? Ga2 Mn1 Mn2 C24 125.5(3) . . . . ? Ga1 Mn1 Mn2 C24 -76.4(3) . . . . ? C14 Mn1 Mn2 C23 -86.3(6) . . . . ? C12 Mn1 Mn2 C23 111.6(5) . . . . ? C11 Mn1 Mn2 C23 -164.0(4) . . . . ? C13 Mn1 Mn2 C23 9.7(4) . . . . ? Ga2 Mn1 Mn2 C23 -73.9(3) . . . . ? Ga1 Mn1 Mn2 C23 84.2(3) . . . . ? C14 Mn1 Mn2 Ga1 -170.5(6) . . . . ? C12 Mn1 Mn2 Ga1 27.4(4) . . . . ? C11 Mn1 Mn2 Ga1 111.8(3) . . . . ? C13 Mn1 Mn2 Ga1 -74.4(3) . . . . ? Ga2 Mn1 Mn2 Ga1 -158.08(6) . . . . ? C14 Mn1 Mn2 Ga2 -12.4(5) . . . . ? C12 Mn1 Mn2 Ga2 -174.5(4) . . . . ? C11 Mn1 Mn2 Ga2 -90.1(3) . . . . ? C13 Mn1 Mn2 Ga2 83.6(3) . . . . ? Ga1 Mn1 Mn2 Ga2 158.08(6) . . . . ? Mn2 Ga1 C1 Si13 0.5(6) . . . . ? Mn1 Ga1 C1 Si13 174.69(10) . . . . ? Mn2 Ga1 C1 Si11 -119.6(4) . . . . ? Mn1 Ga1 C1 Si11 54.5(5) . . . . ? Mn2 Ga1 C1 Si12 118.3(3) . . . . ? Mn1 Ga1 C1 Si12 -67.6(5) . . . . ? Si13 C1 Si11 C112 -170.9(4) . . . . ? Si12 C1 Si11 C112 65.5(5) . . . . ? Ga1 C1 Si11 C112 -54.6(5) . . . . ? Si13 C1 Si11 C111 -50.8(5) . . . . ? Si12 C1 Si11 C111 -174.4(5) . . . . ? Ga1 C1 Si11 C111 65.5(6) . . . . ? Si13 C1 Si11 C113 69.5(6) . . . . ? Si12 C1 Si11 C113 -54.1(6) . . . . ? Ga1 C1 Si11 C113 -174.2(5) . . . . ? Si13 C1 Si12 C121 -149.0(4) . . . . ? Si11 C1 Si12 C121 -24.8(6) . . . . ? Ga1 C1 Si12 C121 96.7(5) . . . . ? Si13 C1 Si12 C123 -30.8(6) . . . . ? Si11 C1 Si12 C123 93.4(6) . . . . ? Ga1 C1 Si12 C123 -145.1(5) . . . . ? Si13 C1 Si12 C122 89.0(5) . . . . ? Si11 C1 Si12 C122 -146.9(5) . . . . ? Ga1 C1 Si12 C122 -25.3(6) . . . . ? Si11 C1 Si13 C131 -173.9(4) . . . . ? Si12 C1 Si13 C131 -49.8(5) . . . . ? Ga1 C1 Si13 C131 66.4(5) . . . . ? Si11 C1 Si13 C132 -53.8(5) . . . . ? Si12 C1 Si13 C132 70.4(5) . . . . ? Ga1 C1 Si13 C132 -173.4(4) . . . . ? Si11 C1 Si13 C133 64.5(5) . . . . ? Si12 C1 Si13 C133 -171.4(4) . . . . ? Ga1 C1 Si13 C133 -55.2(5) . . . . ? Mn1 Ga2 C2 Si22 107.8(4) . . . . ? Mn2 Ga2 C2 Si22 -82.5(4) . . . . ? Mn1 Ga2 C2 Si23 -128.7(3) . . . . ? Mn2 Ga2 C2 Si23 40.9(5) . . . . ? Mn1 Ga2 C2 Si21 -9.8(6) . . . . ? Mn2 Ga2 C2 Si21 159.91(14) . . . . ? Si22 C2 Si21 C212 -161.0(4) . . . . ? Si23 C2 Si21 C212 76.0(4) . . . . ? Ga2 C2 Si21 C212 -44.2(4) . . . . ? Si22 C2 Si21 C213 -40.5(5) . . . . ? Si23 C2 Si21 C213 -163.5(4) . . . . ? Ga2 C2 Si21 C213 76.2(5) . . . . ? Si22 C2 Si21 C211 80.5(5) . . . . ? Si23 C2 Si21 C211 -42.5(5) . . . . ? Ga2 C2 Si21 C211 -162.8(4) . . . . ? Si23 C2 Si22 C222 -149.0(5) . . . . ? Si21 C2 Si22 C222 89.5(5) . . . . ? Ga2 C2 Si22 C222 -25.9(6) . . . . ? Si23 C2 Si22 C221 -27.6(6) . . . . ? Si21 C2 Si22 C221 -149.1(4) . . . . ? Ga2 C2 Si22 C221 95.5(5) . . . . ? Si23 C2 Si22 C223 89.2(6) . . . . ? Si21 C2 Si22 C223 -32.3(6) . . . . ? Ga2 C2 Si22 C223 -147.7(5) . . . . ? Si22 C2 Si23 C232 72.9(5) . . . . ? Si21 C2 Si23 C232 -165.5(4) . . . . ? Ga2 C2 Si23 C232 -48.5(6) . . . . ? Si22 C2 Si23 C231 -167.2(4) . . . . ? Si21 C2 Si23 C231 -45.5(5) . . . . ? Ga2 C2 Si23 C231 71.5(5) . . . . ? Si22 C2 Si23 C233 -47.8(6) . . . . ? Si21 C2 Si23 C233 73.9(6) . . . . ? Ga2 C2 Si23 C233 -169.1(5) . . . . ? C14 Mn1 C11 O11 -4(10) . . . . ? C12 Mn1 C11 O11 -93(10) . . . . ? C13 Mn1 C11 O11 93(10) . . . . ? Ga2 Mn1 C11 O11 84(10) . . . . ? Ga1 Mn1 C11 O11 -171(10) . . . . ? Mn2 Mn1 C11 O11 141(10) . . . . ? C14 Mn1 C12 O12 -13(7) . . . . ? C11 Mn1 C12 O12 77(7) . . . . ? C13 Mn1 C12 O12 -104(7) . . . . ? Ga2 Mn1 C12 O12 37(11) . . . . ? Ga1 Mn1 C12 O12 178(100) . . . . ? Mn2 Mn1 C12 O12 157(7) . . . . ? C14 Mn1 C13 O13 -156(100) . . . . ? C12 Mn1 C13 O13 -68(100) . . . . ? C11 Mn1 C13 O13 107(100) . . . . ? Ga2 Mn1 C13 O13 116(100) . . . . ? Ga1 Mn1 C13 O13 9(100) . . . . ? Mn2 Mn1 C13 O13 60(100) . . . . ? C12 Mn1 C14 O14 -1(9) . . . . ? C11 Mn1 C14 O14 -92(9) . . . . ? C13 Mn1 C14 O14 97(9) . . . . ? Ga2 Mn1 C14 O14 -177(100) . . . . ? Ga1 Mn1 C14 O14 39(10) . . . . ? Mn2 Mn1 C14 O14 -166(9) . . . . ? C22 Mn2 C21 O21 -16(12) . . . . ? C24 Mn2 C21 O21 -106(12) . . . . ? C23 Mn2 C21 O21 92(12) . . . . ? Ga1 Mn2 C21 O21 177(12) . . . . ? Ga2 Mn2 C21 O21 34(12) . . . . ? Mn1 Mn2 C21 O21 174(11) . . . . ? C21 Mn2 C22 O22 -43(5) . . . . ? C24 Mn2 C22 O22 45(5) . . . . ? C23 Mn2 C22 O22 -129(5) . . . . ? Ga1 Mn2 C22 O22 87(5) . . . . ? Ga2 Mn2 C22 O22 162(5) . . . . ? Mn1 Mn2 C22 O22 133(5) . . . . ? C22 Mn2 C23 O23 148(9) . . . . ? C21 Mn2 C23 O23 61(9) . . . . ? C24 Mn2 C23 O23 -14(9) . . . . ? Ga1 Mn2 C23 O23 -41(9) . . . . ? Ga2 Mn2 C23 O23 -146(9) . . . . ? Mn1 Mn2 C23 O23 -96(9) . . . . ? C22 Mn2 C24 O24 -92(9) . . . . ? C21 Mn2 C24 O24 -4(9) . . . . ? C23 Mn2 C24 O24 70(9) . . . . ? Ga1 Mn2 C24 O24 99(9) . . . . ? Ga2 Mn2 C24 O24 -162(9) . . . . ? Mn1 Mn2 C24 O24 153(9) . . . . ? CP5 CP1 CP2 CP3 25(5) . . . . ? CP1 CP2 CP3 CP4 -58(5) . . . . ? CP2 CP3 CP4 CP5 58(3) . . . . ? CP2 CP1 CP5 CP4 8(5) . . . . ? CP3 CP4 CP5 CP1 -49(4) . . . . ? _diffrn_measured_fraction_theta_max 0.878 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.878 _refine_diff_density_max 0.959 _refine_diff_density_min -0.699 _refine_diff_density_rms 0.100 # === END data_Fe3(CO)9((-CO)((-GaR)2 #3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H54 F2.50 Fe3 Ga2 O10 Si6' _chemical_formula_weight 1133.79 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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3853(9) _cell_length_b 14.757(2) _cell_length_c 19.118(2) _cell_angle_alpha 75.71(2) _cell_angle_beta 80.740(10) _cell_angle_gamma 74.490(10) _cell_volume 2459.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 213 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour red _exptl_crystal_size_max 1.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1157 _exptl_absorpt_coefficient_mu 2.146 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _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 29842 _diffrn_reflns_av_R_equivalents 0.0863 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 26.06 _reflns_number_total 8916 _reflns_number_gt 7207 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8916 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0849 _refine_ls_goodness_of_fit_ref 0.674 _refine_ls_restrained_S_all 0.674 _refine_ls_shift/su_max 1.061 _refine_ls_shift/su_mean 0.012 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.13432(3) 0.078460(19) 0.699997(13) 0.01941(8) Uani 1 d . . . Ga2 Ga 0.25537(3) -0.257528(19) 0.800140(14) 0.02129(8) Uani 1 d . . . Fe1 Fe 0.22482(4) -0.09108(2) 0.741607(17) 0.01917(9) Uani 1 d . . . Fe2 Fe 0.07823(4) -0.16136(3) 0.873990(18) 0.02360(10) Uani 1 d . . . Fe3 Fe 0.01140(4) 0.02737(3) 0.817970(18) 0.02238(10) Uani 1 d . . . C1 C 0.1376(3) 0.19347(18) 0.62066(13) 0.0228(5) Uani 1 d . . . Si11 Si -0.01306(10) 0.29570(5) 0.65000(5) 0.03417(19) Uani 1 d . . . C111 C -0.2008(4) 0.2671(2) 0.67741(18) 0.0421(8) Uani 1 d . . . H11A H -0.1900 0.1990 0.6838 0.051 Uiso 1 calc R . . H11B H -0.2652 0.3010 0.6402 0.051 Uiso 1 calc R . . H11C H -0.2429 0.2866 0.7221 0.051 Uiso 1 calc R . . C112 C 0.0377(4) 0.3309(3) 0.7288(2) 0.0527(10) Uani 1 d . . . H11D H -0.0407 0.3818 0.7430 0.063 Uiso 1 calc R . . H11E H 0.1280 0.3525 0.7150 0.063 Uiso 1 calc R . . H11F H 0.0517 0.2763 0.7688 0.063 Uiso 1 calc R . . C113 C -0.0479(5) 0.4070(3) 0.5761(2) 0.0626(12) Uani 1 d . . . H11G H -0.1124 0.4591 0.5958 0.075 Uiso 1 calc R . . H11H H -0.0940 0.3954 0.5389 0.075 Uiso 1 calc R . . H11I H 0.0447 0.4233 0.5559 0.075 Uiso 1 calc R . . Si12 Si 0.10079(9) 0.16991(6) 0.53234(4) 0.02889(17) Uani 1 d . . . C121 C 0.1987(4) 0.0475(2) 0.51691(16) 0.0411(8) Uani 1 d . . . H12A H 0.1559 0.0001 0.5512 0.049 Uiso 1 calc R . . H12B H 0.3022 0.0356 0.5230 0.049 Uiso 1 calc R . . H12C H 0.1886 0.0440 0.4686 0.049 Uiso 1 calc R . . C122 C -0.0999(4) 0.1761(3) 0.5298(2) 0.0521(9) Uani 1 d . . . H12D H -0.1571 0.2407 0.5296 0.063 Uiso 1 calc R . . H12E H -0.1338 0.1331 0.5718 0.063 Uiso 1 calc R . . H12F H -0.1120 0.1577 0.4867 0.063 Uiso 1 calc R . . C123 C 0.1575(5) 0.2581(3) 0.45128(17) 0.0484(9) Uani 1 d . . . H12G H 0.1304 0.2467 0.4084 0.058 Uiso 1 calc R . . H12H H 0.2631 0.2506 0.4472 0.058 Uiso 1 calc R . . H12I H 0.1081 0.3224 0.4566 0.058 Uiso 1 calc R . . Si13 Si 0.33156(9) 0.21317(6) 0.61547(4) 0.02800(17) Uani 1 d . . . C131 C 0.4761(4) 0.1352(2) 0.56319(18) 0.0405(7) Uani 1 d . . . H13A H 0.4506 0.1472 0.5145 0.049 Uiso 1 calc R . . H13B H 0.4818 0.0688 0.5860 0.049 Uiso 1 calc R . . H13C H 0.5706 0.1494 0.5620 0.049 Uiso 1 calc R . . C132 C 0.3422(4) 0.3399(2) 0.5715(2) 0.0463(8) Uani 1 d . . . H13D H 0.4425 0.3457 0.5689 0.056 Uiso 1 calc R . . H13E H 0.2776 0.3831 0.5996 0.056 Uiso 1 calc R . . H13F H 0.3120 0.3558 0.5234 0.056 Uiso 1 calc R . . C133 C 0.3963(4) 0.1839(3) 0.70801(17) 0.0432(8) Uani 1 d . . . H13G H 0.4033 0.1170 0.7292 0.052 Uiso 1 calc R . . H13H H 0.3267 0.2223 0.7381 0.052 Uiso 1 calc R . . H13I H 0.4922 0.1975 0.7041 0.052 Uiso 1 calc R . . C2 C 0.3525(3) -0.39148(18) 0.79118(14) 0.0256(5) Uani 1 d . . . Si21 Si 0.34242(10) -0.40831(6) 0.69684(4) 0.03316(19) Uani 1 d . . . C211 C 0.3791(4) -0.3078(2) 0.62029(16) 0.0422(8) Uani 1 d . . . H21A H 0.4711 -0.2939 0.6247 0.051 Uiso 1 calc R . . H21B H 0.2996 -0.2515 0.6220 0.051 Uiso 1 calc R . . H21C H 0.3854 -0.3264 0.5750 0.051 Uiso 1 calc R . . C212 C 0.4809(5) -0.5183(3) 0.6776(2) 0.0575(11) Uani 1 d . . . H21D H 0.4797 -0.5222 0.6284 0.069 Uiso 1 calc R . . H21E H 0.4562 -0.5742 0.7099 0.069 Uiso 1 calc R . . H21F H 0.5783 -0.5150 0.6847 0.069 Uiso 1 calc R . . C213 C 0.1538(5) -0.4175(3) 0.6843(2) 0.0538(9) Uani 1 d . . . H21G H 0.1520 -0.4219 0.6352 0.065 Uiso 1 calc R . . H21H H 0.0812 -0.3615 0.6944 0.065 Uiso 1 calc R . . H21I H 0.1314 -0.4740 0.7169 0.065 Uiso 1 calc R . . Si22 Si 0.55225(9) -0.40543(6) 0.80981(4) 0.02885(17) Uani 1 d . . . C221 C 0.5576(4) -0.3352(2) 0.87814(17) 0.0391(7) Uani 1 d . . . H22A H 0.6567 -0.3509 0.8920 0.047 Uiso 1 calc R . . H22B H 0.4903 -0.3511 0.9201 0.047 Uiso 1 calc R . . H22C H 0.5287 -0.2676 0.8573 0.047 Uiso 1 calc R . . C222 C 0.6699(4) -0.3561(3) 0.72883(18) 0.0464(8) Uani 1 d . . . H22D H 0.7676 -0.3635 0.7418 0.056 Uiso 1 calc R . . H22E H 0.6262 -0.2890 0.7116 0.056 Uiso 1 calc R . . H22F H 0.6764 -0.3902 0.6913 0.056 Uiso 1 calc R . . C223 C 0.6515(4) -0.5335(2) 0.8436(2) 0.0465(8) Uani 1 d . . . H22G H 0.6557 -0.5702 0.8080 0.056 Uiso 1 calc R . . H22H H 0.5991 -0.5600 0.8880 0.056 Uiso 1 calc R . . H22I H 0.7506 -0.5359 0.8521 0.056 Uiso 1 calc R . . Si23 Si 0.25455(10) -0.47431(6) 0.86404(5) 0.0375(2) Uani 1 d . . . C231 C 0.0471(4) -0.4398(3) 0.8657(2) 0.0490(9) Uani 1 d . . . H23A H 0.0202 -0.4297 0.8175 0.059 Uiso 1 calc R . . H23B H 0.0084 -0.3816 0.8834 0.059 Uiso 1 calc R . . H23C H 0.0064 -0.4905 0.8970 0.059 Uiso 1 calc R . . C232 C 0.2941(4) -0.4751(3) 0.95727(18) 0.0554(10) Uani 1 d . . . H23D H 0.2349 -0.5118 0.9928 0.066 Uiso 1 calc R . . H23E H 0.2702 -0.4103 0.9642 0.066 Uiso 1 calc R . . H23F H 0.3975 -0.5037 0.9626 0.066 Uiso 1 calc R . . C233 C 0.3101(5) -0.6017(3) 0.8530(3) 0.0639(12) Uani 1 d . . . H23G H 0.2641 -0.6412 0.8931 0.077 Uiso 1 calc R . . H23H H 0.4162 -0.6243 0.8517 0.077 Uiso 1 calc R . . H23I H 0.2787 -0.6052 0.8086 0.077 Uiso 1 calc R . . C3 C 0.0958(3) -0.1114(2) 0.69077(14) 0.0275(6) Uani 1 d . . . O3 O 0.0201(3) -0.12569(18) 0.65551(11) 0.0402(5) Uani 1 d . . . C4 C 0.3667(3) -0.1027(2) 0.67017(14) 0.0280(6) Uani 1 d . . . O4 O 0.4644(3) -0.10918(17) 0.62566(12) 0.0432(6) Uani 1 d . . . C5 C 0.3660(3) -0.0787(2) 0.78949(14) 0.0303(6) Uani 1 d . . . O5 O 0.4646(3) -0.07261(19) 0.81433(13) 0.0478(6) Uani 1 d . . . C6 C -0.0590(3) -0.1817(2) 0.82651(14) 0.0292(6) Uani 1 d . . . O6 O -0.1465(3) -0.19941(17) 0.80091(12) 0.0425(5) Uani 1 d . . . C7 C 0.2275(4) -0.1615(2) 0.92302(15) 0.0338(7) Uani 1 d . . . O7 O 0.3151(3) -0.1645(2) 0.95898(12) 0.0518(6) Uani 1 d . . . C8 C 0.0219(4) -0.2435(2) 0.95064(16) 0.0396(7) Uani 1 d . . . O8 O -0.0176(3) -0.2937(2) 1.00117(13) 0.0664(8) Uani 1 d . . . C9 C -0.0473(3) -0.0496(2) 0.91295(13) 0.0271(6) Uani 1 d . . . O9 O -0.1142(3) -0.03751(17) 0.96720(10) 0.0382(5) Uani 1 d . . . C10 C 0.1550(3) 0.0595(2) 0.85271(14) 0.0322(7) Uani 1 d . . . O10 O 0.2372(3) 0.0862(2) 0.87481(12) 0.0491(6) Uani 1 d . . . C11 C -0.1256(3) 0.0187(2) 0.76497(15) 0.0283(6) Uani 1 d . . . O11 O -0.2149(3) 0.01899(17) 0.73076(12) 0.0414(5) Uani 1 d . . . C12 C -0.1108(4) 0.1312(2) 0.84208(16) 0.0361(7) Uani 1 d . . . O12 O -0.1889(3) 0.19579(19) 0.86128(15) 0.0574(7) Uani 1 d . . . CB1 C 0.4444(4) -0.0241(4) 0.0695(2) 0.0609(13) Uani 1 d . . . F1 F 0.3915(4) -0.0490(4) 0.13741(16) 0.0977(14) Uani 0.83 d P . . CB2 C 0.4176(4) 0.0699(4) 0.0352(2) 0.0580(11) Uani 1 d . . . F2 F 0.3369(3) 0.1383(3) 0.0696(2) 0.0843(11) Uani 0.83 d P . . CB3 C 0.4739(5) 0.0945(3) -0.0348(3) 0.0624(11) Uani 1 d . . . F3 F 0.4508(6) 0.1796(3) -0.0670(3) 0.139(2) Uani 0.83 d P . . 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 0.02020(16) 0.01882(14) 0.01967(13) -0.00580(10) 0.00016(10) -0.00519(10) Ga2 0.02070(16) 0.02004(15) 0.02237(14) -0.00291(10) -0.00312(10) -0.00453(11) Fe1 0.0203(2) 0.01987(19) 0.01725(16) -0.00498(13) 0.00015(13) -0.00491(14) Fe2 0.0226(2) 0.0282(2) 0.01960(17) -0.00371(14) 0.00089(14) -0.00845(15) Fe3 0.0213(2) 0.0259(2) 0.02113(17) -0.00953(14) 0.00276(14) -0.00635(15) C1 0.0233(14) 0.0217(12) 0.0236(12) -0.0042(9) 0.0006(10) -0.0078(10) Si11 0.0324(5) 0.0188(4) 0.0447(4) -0.0061(3) 0.0065(3) -0.0018(3) C111 0.0294(17) 0.0321(16) 0.0518(18) -0.0040(13) 0.0040(14) 0.0056(13) C112 0.054(2) 0.045(2) 0.068(2) -0.0364(18) 0.0195(18) -0.0186(16) C113 0.055(2) 0.0271(17) 0.082(3) 0.0078(17) 0.008(2) 0.0042(16) Si12 0.0320(4) 0.0311(4) 0.0230(3) -0.0020(3) -0.0047(3) -0.0088(3) C121 0.060(2) 0.0364(17) 0.0300(14) -0.0118(12) -0.0058(13) -0.0105(15) C122 0.039(2) 0.074(3) 0.0490(19) -0.0163(18) -0.0135(15) -0.0150(18) C123 0.060(2) 0.049(2) 0.0319(15) 0.0029(14) -0.0064(15) -0.0161(17) Si13 0.0270(4) 0.0285(4) 0.0311(4) -0.0078(3) 0.0028(3) -0.0132(3) C131 0.0273(17) 0.0428(18) 0.0506(18) -0.0128(14) 0.0078(13) -0.0112(13) C132 0.051(2) 0.0390(18) 0.056(2) -0.0135(15) 0.0059(16) -0.0264(16) C133 0.040(2) 0.057(2) 0.0398(16) -0.0081(14) -0.0060(14) -0.0254(16) C2 0.0224(14) 0.0186(12) 0.0335(13) -0.0005(10) -0.0093(10) -0.0016(10) Si21 0.0368(5) 0.0237(4) 0.0411(4) -0.0133(3) -0.0133(3) 0.0004(3) C211 0.049(2) 0.0445(18) 0.0327(15) -0.0161(13) -0.0082(13) -0.0017(15) C212 0.065(3) 0.041(2) 0.068(2) -0.0329(18) -0.0170(19) 0.0107(18) C213 0.060(3) 0.045(2) 0.067(2) -0.0162(17) -0.0283(19) -0.0131(18) Si22 0.0221(4) 0.0286(4) 0.0328(4) -0.0024(3) -0.0065(3) -0.0024(3) C221 0.0349(18) 0.0418(17) 0.0426(16) -0.0093(13) -0.0151(13) -0.0056(14) C222 0.0285(18) 0.062(2) 0.0447(17) -0.0039(16) 0.0010(13) -0.0130(15) C223 0.0343(19) 0.0360(17) 0.062(2) -0.0041(15) -0.0151(15) 0.0044(14) Si23 0.0310(5) 0.0255(4) 0.0499(5) 0.0083(3) -0.0080(4) -0.0093(3) C231 0.037(2) 0.0402(19) 0.068(2) 0.0023(16) -0.0071(16) -0.0179(15) C232 0.041(2) 0.068(3) 0.0411(17) 0.0183(17) -0.0061(15) -0.0116(18) C233 0.055(3) 0.0264(17) 0.102(3) 0.0021(19) -0.008(2) -0.0107(16) C3 0.0287(15) 0.0296(14) 0.0231(12) -0.0078(10) 0.0022(11) -0.0059(11) O3 0.0409(14) 0.0540(14) 0.0336(10) -0.0161(10) -0.0091(9) -0.0152(11) C4 0.0308(16) 0.0270(13) 0.0261(12) -0.0071(10) -0.0007(11) -0.0066(11) O4 0.0394(13) 0.0475(13) 0.0383(11) -0.0158(10) 0.0180(10) -0.0099(10) C5 0.0317(17) 0.0329(15) 0.0278(13) -0.0082(11) -0.0031(12) -0.0086(12) O5 0.0418(15) 0.0603(16) 0.0494(13) -0.0123(11) -0.0173(11) -0.0179(12) C6 0.0291(16) 0.0292(14) 0.0292(13) -0.0060(11) 0.0019(11) -0.0099(12) O6 0.0399(14) 0.0453(13) 0.0497(13) -0.0108(10) -0.0084(11) -0.0198(11) C7 0.0329(17) 0.0419(17) 0.0249(13) -0.0065(12) 0.0016(12) -0.0094(13) O7 0.0422(15) 0.0790(19) 0.0397(12) -0.0173(12) -0.0144(11) -0.0134(13) C8 0.0390(19) 0.0435(18) 0.0335(15) -0.0025(13) 0.0015(13) -0.0136(14) O8 0.076(2) 0.0679(19) 0.0422(13) 0.0140(13) 0.0133(13) -0.0298(16) C9 0.0231(14) 0.0381(15) 0.0222(12) -0.0092(11) 0.0023(10) -0.0112(11) O9 0.0384(13) 0.0521(13) 0.0261(10) -0.0162(9) 0.0097(9) -0.0147(10) C10 0.0327(17) 0.0446(17) 0.0220(12) -0.0119(11) 0.0046(11) -0.0137(13) O10 0.0515(16) 0.0761(18) 0.0357(11) -0.0215(11) -0.0018(10) -0.0347(14) C11 0.0269(16) 0.0246(13) 0.0314(13) -0.0077(11) 0.0013(12) -0.0034(11) O11 0.0333(13) 0.0461(13) 0.0489(12) -0.0139(10) -0.0150(10) -0.0065(10) C12 0.0374(18) 0.0361(16) 0.0345(14) -0.0136(12) 0.0060(12) -0.0086(13) O12 0.0593(18) 0.0425(14) 0.0666(16) -0.0316(12) 0.0155(13) -0.0004(12) CB1 0.033(2) 0.120(4) 0.051(2) -0.038(2) -0.0006(16) -0.036(2) F1 0.074(2) 0.199(5) 0.0501(16) -0.042(2) 0.0131(15) -0.080(3) CB2 0.0233(19) 0.091(3) 0.078(3) -0.056(3) -0.0050(17) -0.0086(18) F2 0.0306(16) 0.125(3) 0.123(3) -0.100(2) -0.0116(15) 0.0066(16) CB3 0.045(3) 0.070(3) 0.085(3) -0.022(2) -0.032(2) -0.015(2) F3 0.147(5) 0.069(3) 0.217(6) 0.000(3) -0.112(4) -0.025(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 Ga1 C1 1.981(2) . ? Ga1 Fe1 2.3900(6) . ? Ga1 Fe3 2.4031(5) . ? Ga2 C2 1.980(3) . ? Ga2 Fe1 2.3953(6) . ? Ga2 Fe2 2.3965(6) . ? Fe1 C4 1.754(3) . ? Fe1 C3 1.794(3) . ? Fe1 C5 1.797(3) . ? Fe1 Fe3 2.7649(7) . ? Fe1 Fe2 2.7786(7) . ? Fe2 C8 1.764(3) . ? Fe2 C7 1.806(3) . ? Fe2 C6 1.815(3) . ? Fe2 C9 1.987(3) . ? Fe2 Fe3 2.6657(7) . ? Fe3 C12 1.765(3) . ? Fe3 C10 1.808(3) . ? Fe3 C11 1.808(3) . ? Fe3 C9 1.971(3) . ? C1 Si11 1.901(3) . ? C1 Si13 1.902(3) . ? C1 Si12 1.906(3) . ? Si11 C113 1.874(4) . ? Si11 C112 1.875(4) . ? Si11 C111 1.884(3) . ? 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 C122 1.869(4) . ? Si12 C121 1.866(3) . ? Si12 C123 1.868(3) . ? 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 . ? Si13 C131 1.860(3) . ? Si13 C133 1.875(3) . ? Si13 C132 1.874(3) . ? C131 H13A 0.9599 . ? C131 H13B 0.9599 . ? C131 H13C 0.9599 . ? C132 H13D 0.9599 . ? C132 H13E 0.9599 . ? C132 H13F 0.9599 . ? C133 H13G 0.9599 . ? C133 H13H 0.9599 . ? C133 H13I 0.9599 . ? C2 Si21 1.901(3) . ? C2 Si23 1.905(3) . ? C2 Si22 1.912(3) . ? Si21 C212 1.863(3) . ? Si21 C213 1.868(4) . ? Si21 C211 1.871(3) . ? 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 1.863(3) . ? Si22 C221 1.871(3) . ? Si22 C223 1.873(3) . ? 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 . ? Si23 C233 1.867(4) . ? Si23 C231 1.873(4) . ? Si23 C232 1.875(4) . ? C231 H23A 0.9600 . ? C231 H23B 0.9600 . ? C231 H23C 0.9600 . ? C232 H23D 0.9599 . ? C232 H23E 0.9599 . ? C232 H23F 0.9599 . ? C233 H23G 0.9599 . ? C233 H23H 0.9599 . ? C233 H23I 0.9599 . ? C3 O3 1.143(4) . ? C4 O4 1.147(3) . ? C5 O5 1.139(4) . ? C6 O6 1.135(4) . ? C7 O7 1.139(4) . ? C8 O8 1.140(4) . ? C9 O9 1.150(3) . ? C10 O10 1.131(4) . ? C11 O11 1.141(4) . ? C12 O12 1.137(4) . ? CB1 F1 1.312(5) . ? CB1 CB2 1.354(7) . ? CB1 CB3 1.363(6) 2_655 ? CB2 F2 1.335(5) . ? CB2 CB3 1.355(6) . ? CB3 F3 1.232(6) . ? CB3 CB1 1.363(6) 2_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ga1 Fe1 147.55(7) . . ? C1 Ga1 Fe3 141.90(7) . . ? Fe1 Ga1 Fe3 70.46(2) . . ? C2 Ga2 Fe1 145.08(8) . . ? C2 Ga2 Fe2 143.89(8) . . ? Fe1 Ga2 Fe2 70.882(19) . . ? C4 Fe1 C3 91.57(13) . . ? C4 Fe1 C5 84.67(13) . . ? C3 Fe1 C5 175.06(13) . . ? C4 Fe1 Ga1 94.60(9) . . ? C3 Fe1 Ga1 89.25(9) . . ? C5 Fe1 Ga1 94.23(9) . . ? C4 Fe1 Ga2 98.99(9) . . ? C3 Fe1 Ga2 85.76(9) . . ? C5 Fe1 Ga2 91.66(9) . . ? Ga1 Fe1 Ga2 165.628(19) . . ? C4 Fe1 Fe3 148.71(9) . . ? C3 Fe1 Fe3 94.87(9) . . ? C5 Fe1 Fe3 90.00(9) . . ? Ga1 Fe1 Fe3 54.991(16) . . ? Ga2 Fe1 Fe3 111.990(19) . . ? C4 Fe1 Fe2 152.69(9) . . ? C3 Fe1 Fe2 92.91(8) . . ? C5 Fe1 Fe2 89.01(9) . . ? Ga1 Fe1 Fe2 112.37(2) . . ? Ga2 Fe1 Fe2 54.58(2) . . ? Fe3 Fe1 Fe2 57.484(17) . . ? C8 Fe2 C7 87.27(15) . . ? C8 Fe2 C6 88.01(14) . . ? C7 Fe2 C6 170.83(14) . . ? C8 Fe2 C9 91.68(14) . . ? C7 Fe2 C9 89.46(13) . . ? C6 Fe2 C9 98.53(12) . . ? C8 Fe2 Ga2 105.72(11) . . ? C7 Fe2 Ga2 88.92(9) . . ? C6 Fe2 Ga2 84.79(9) . . ? C9 Fe2 Ga2 162.42(8) . . ? C8 Fe2 Fe3 138.68(11) . . ? C7 Fe2 Fe3 96.39(10) . . ? C6 Fe2 Fe3 92.34(9) . . ? C9 Fe2 Fe3 47.41(7) . . ? Ga2 Fe2 Fe3 115.46(2) . . ? C8 Fe2 Fe1 160.26(11) . . ? C7 Fe2 Fe1 92.07(9) . . ? C6 Fe2 Fe1 89.72(8) . . ? C9 Fe2 Fe1 108.04(8) . . ? Ga2 Fe2 Fe1 54.539(16) . . ? Fe3 Fe2 Fe1 61.00(2) . . ? C12 Fe3 C10 86.84(15) . . ? C12 Fe3 C11 89.68(14) . . ? C10 Fe3 C11 166.15(13) . . ? C12 Fe3 C9 89.45(13) . . ? C10 Fe3 C9 93.10(12) . . ? C11 Fe3 C9 100.27(12) . . ? C12 Fe3 Ga1 106.88(10) . . ? C10 Fe3 Ga1 85.69(8) . . ? C11 Fe3 Ga1 82.50(8) . . ? C9 Fe3 Ga1 163.51(8) . . ? C12 Fe3 Fe2 137.08(10) . . ? C10 Fe3 Fe2 98.60(10) . . ? C11 Fe3 Fe2 93.09(9) . . ? C9 Fe3 Fe2 47.92(8) . . ? Ga1 Fe3 Fe2 115.95(2) . . ? C12 Fe3 Fe1 161.41(10) . . ? C10 Fe3 Fe1 90.40(9) . . ? C11 Fe3 Fe1 88.64(8) . . ? C9 Fe3 Fe1 109.07(8) . . ? Ga1 Fe3 Fe1 54.549(17) . . ? Fe2 Fe3 Fe1 61.516(18) . . ? Si11 C1 Si13 112.38(14) . . ? Si11 C1 Si12 111.29(14) . . ? Si13 C1 Si12 112.04(12) . . ? Si11 C1 Ga1 106.27(11) . . ? Si13 C1 Ga1 104.34(13) . . ? Si12 C1 Ga1 110.13(13) . . ? C113 Si11 C112 107.0(2) . . ? C113 Si11 C111 104.11(18) . . ? C112 Si11 C111 107.20(16) . . ? C113 Si11 C1 112.93(15) . . ? C112 Si11 C1 111.12(15) . . ? C111 Si11 C1 113.97(13) . . ? 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 . . ? C122 Si12 C121 104.16(18) . . ? C122 Si12 C123 107.26(18) . . ? C121 Si12 C123 106.67(16) . . ? C122 Si12 C1 112.24(14) . . ? C121 Si12 C1 113.78(13) . . ? C123 Si12 C1 112.15(15) . . ? 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 . . ? C131 Si13 C133 104.92(17) . . ? C131 Si13 C132 105.80(15) . . ? C133 Si13 C132 108.07(17) . . ? C131 Si13 C1 113.70(14) . . ? C133 Si13 C1 111.19(13) . . ? C132 Si13 C1 112.66(15) . . ? Si13 C131 H13A 109.5 . . ? Si13 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? Si13 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? Si13 C132 H13D 109.5 . . ? Si13 C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? Si13 C132 H13F 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? Si13 C133 H13G 109.5 . . ? Si13 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? Si13 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? Si21 C2 Si23 111.49(15) . . ? Si21 C2 Si22 112.10(14) . . ? Si23 C2 Si22 111.72(13) . . ? Si21 C2 Ga2 110.73(12) . . ? Si23 C2 Ga2 107.43(13) . . ? Si22 C2 Ga2 102.95(13) . . ? C212 Si21 C213 108.59(19) . . ? C212 Si21 C211 105.50(18) . . ? C213 Si21 C211 103.40(17) . . ? C212 Si21 C2 111.02(15) . . ? C213 Si21 C2 112.28(16) . . ? C211 Si21 C2 115.48(14) . . ? 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 . . ? C222 Si22 C221 103.92(17) . . ? C222 Si22 C223 106.73(17) . . ? C221 Si22 C223 107.92(16) . . ? C222 Si22 C2 113.34(14) . . ? C221 Si22 C2 111.06(14) . . ? C223 Si22 C2 113.30(15) . . ? 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 . . ? C233 Si23 C231 104.94(19) . . ? C233 Si23 C232 107.2(2) . . ? C231 Si23 C232 105.67(18) . . ? C233 Si23 C2 112.86(17) . . ? C231 Si23 C2 113.93(14) . . ? C232 Si23 C2 111.62(16) . . ? Si23 C231 H23A 109.5 . . ? Si23 C231 H23B 109.5 . . ? H23A C231 H23B 109.5 . . ? Si23 C231 H23C 109.5 . . ? H23A C231 H23C 109.5 . . ? H23B C231 H23C 109.5 . . ? Si23 C232 H23D 109.5 . . ? Si23 C232 H23E 109.5 . . ? H23D C232 H23E 109.5 . . ? Si23 C232 H23F 109.5 . . ? H23D C232 H23F 109.5 . . ? H23E C232 H23F 109.5 . . ? Si23 C233 H23G 109.5 . . ? Si23 C233 H23H 109.5 . . ? H23G C233 H23H 109.5 . . ? Si23 C233 H23I 109.5 . . ? H23G C233 H23I 109.5 . . ? H23H C233 H23I 109.5 . . ? O3 C3 Fe1 176.1(2) . . ? O4 C4 Fe1 176.3(3) . . ? O5 C5 Fe1 173.6(3) . . ? O6 C6 Fe2 175.2(2) . . ? O7 C7 Fe2 174.4(3) . . ? O8 C8 Fe2 177.5(3) . . ? O9 C9 Fe3 138.8(2) . . ? O9 C9 Fe2 136.4(2) . . ? Fe3 C9 Fe2 84.67(10) . . ? O10 C10 Fe3 174.7(3) . . ? O11 C11 Fe3 175.9(3) . . ? O12 C12 Fe3 176.4(3) . . ? F1 CB1 CB2 120.2(4) . . ? F1 CB1 CB3 118.6(5) . 2_655 ? CB2 CB1 CB3 121.2(4) . 2_655 ? F2 CB2 CB1 120.8(4) . . ? F2 CB2 CB3 119.8(5) . . ? CB1 CB2 CB3 119.4(4) . . ? F3 CB3 CB2 120.5(5) . . ? F3 CB3 CB1 120.2(6) . 2_655 ? CB2 CB3 CB1 119.4(4) . 2_655 ? 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 C1 Ga1 Fe1 C4 11.55(18) . . . . ? Fe3 Ga1 Fe1 C4 -172.01(10) . . . . ? C1 Ga1 Fe1 C3 -79.96(17) . . . . ? Fe3 Ga1 Fe1 C3 96.47(8) . . . . ? C1 Ga1 Fe1 C5 96.53(17) . . . . ? Fe3 Ga1 Fe1 C5 -87.03(9) . . . . ? C1 Ga1 Fe1 Ga2 -149.54(16) . . . . ? Fe3 Ga1 Fe1 Ga2 26.90(7) . . . . ? C1 Ga1 Fe1 Fe3 -176.43(15) . . . . ? C1 Ga1 Fe1 Fe2 -172.79(15) . . . . ? Fe3 Ga1 Fe1 Fe2 3.641(17) . . . . ? C2 Ga2 Fe1 C4 -11.86(18) . . . . ? Fe2 Ga2 Fe1 C4 172.47(10) . . . . ? C2 Ga2 Fe1 C3 79.06(17) . . . . ? Fe2 Ga2 Fe1 C3 -96.61(8) . . . . ? C2 Ga2 Fe1 C5 -96.73(17) . . . . ? Fe2 Ga2 Fe1 C5 87.61(9) . . . . ? C2 Ga2 Fe1 Ga1 149.05(15) . . . . ? Fe2 Ga2 Fe1 Ga1 -26.62(7) . . . . ? C2 Ga2 Fe1 Fe3 172.60(14) . . . . ? Fe2 Ga2 Fe1 Fe3 -3.065(17) . . . . ? C2 Ga2 Fe1 Fe2 175.67(15) . . . . ? C2 Ga2 Fe2 C8 4.04(19) . . . . ? Fe1 Ga2 Fe2 C8 179.83(12) . . . . ? C2 Ga2 Fe2 C7 90.90(17) . . . . ? Fe1 Ga2 Fe2 C7 -93.30(10) . . . . ? C2 Ga2 Fe2 C6 -82.41(16) . . . . ? Fe1 Ga2 Fe2 C6 93.38(9) . . . . ? C2 Ga2 Fe2 C9 175.7(3) . . . . ? Fe1 Ga2 Fe2 C9 -8.5(3) . . . . ? C2 Ga2 Fe2 Fe3 -172.53(14) . . . . ? Fe1 Ga2 Fe2 Fe3 3.265(18) . . . . ? C2 Ga2 Fe2 Fe1 -175.79(14) . . . . ? C4 Fe1 Fe2 C8 -16.9(4) . . . . ? C3 Fe1 Fe2 C8 82.2(4) . . . . ? C5 Fe1 Fe2 C8 -93.2(4) . . . . ? Ga1 Fe1 Fe2 C8 172.6(4) . . . . ? Ga2 Fe1 Fe2 C8 -0.5(4) . . . . ? Fe3 Fe1 Fe2 C8 176.2(4) . . . . ? C4 Fe1 Fe2 C7 70.8(2) . . . . ? C3 Fe1 Fe2 C7 169.92(13) . . . . ? C5 Fe1 Fe2 C7 -5.53(14) . . . . ? Ga1 Fe1 Fe2 C7 -99.70(10) . . . . ? Ga2 Fe1 Fe2 C7 87.21(10) . . . . ? Fe3 Fe1 Fe2 C7 -96.17(10) . . . . ? C4 Fe1 Fe2 C6 -100.2(2) . . . . ? C3 Fe1 Fe2 C6 -1.09(12) . . . . ? C5 Fe1 Fe2 C6 -176.54(13) . . . . ? Ga1 Fe1 Fe2 C6 89.29(9) . . . . ? Ga2 Fe1 Fe2 C6 -83.80(9) . . . . ? Fe3 Fe1 Fe2 C6 92.83(9) . . . . ? C4 Fe1 Fe2 C9 160.9(2) . . . . ? C3 Fe1 Fe2 C9 -99.98(13) . . . . ? C5 Fe1 Fe2 C9 84.57(13) . . . . ? Ga1 Fe1 Fe2 C9 -9.60(9) . . . . ? Ga2 Fe1 Fe2 C9 177.31(9) . . . . ? Fe3 Fe1 Fe2 C9 -6.06(9) . . . . ? C4 Fe1 Fe2 Ga2 -16.4(2) . . . . ? C3 Fe1 Fe2 Ga2 82.71(9) . . . . ? C5 Fe1 Fe2 Ga2 -92.74(9) . . . . ? Ga1 Fe1 Fe2 Ga2 173.09(2) . . . . ? Fe3 Fe1 Fe2 Ga2 176.629(19) . . . . ? C4 Fe1 Fe2 Fe3 167.0(2) . . . . ? C3 Fe1 Fe2 Fe3 -93.92(9) . . . . ? C5 Fe1 Fe2 Fe3 90.64(9) . . . . ? Ga1 Fe1 Fe2 Fe3 -3.537(17) . . . . ? Ga2 Fe1 Fe2 Fe3 -176.629(19) . . . . ? C1 Ga1 Fe3 C12 -4.16(18) . . . . ? Fe1 Ga1 Fe3 C12 178.94(12) . . . . ? C1 Ga1 Fe3 C10 -89.53(17) . . . . ? Fe1 Ga1 Fe3 C10 93.57(10) . . . . ? C1 Ga1 Fe3 C11 83.21(16) . . . . ? Fe1 Ga1 Fe3 C11 -93.69(9) . . . . ? C1 Ga1 Fe3 C9 -175.9(3) . . . . ? Fe1 Ga1 Fe3 C9 7.2(3) . . . . ? C1 Ga1 Fe3 Fe2 173.00(13) . . . . ? Fe1 Ga1 Fe3 Fe2 -3.904(18) . . . . ? C1 Ga1 Fe3 Fe1 176.90(13) . . . . ? C8 Fe2 Fe3 C12 1.6(2) . . . . ? C7 Fe2 Fe3 C12 -91.56(19) . . . . ? C6 Fe2 Fe3 C12 91.23(18) . . . . ? C9 Fe2 Fe3 C12 -8.2(2) . . . . ? Ga2 Fe2 Fe3 C12 176.58(17) . . . . ? Fe1 Fe2 Fe3 C12 179.62(17) . . . . ? C8 Fe2 Fe3 C10 96.2(2) . . . . ? C7 Fe2 Fe3 C10 3.06(12) . . . . ? C6 Fe2 Fe3 C10 -174.15(12) . . . . ? C9 Fe2 Fe3 C10 86.40(14) . . . . ? Ga2 Fe2 Fe3 C10 -88.80(8) . . . . ? Fe1 Fe2 Fe3 C10 -85.76(8) . . . . ? C8 Fe2 Fe3 C11 -91.3(2) . . . . ? C7 Fe2 Fe3 C11 175.59(12) . . . . ? C6 Fe2 Fe3 C11 -1.62(11) . . . . ? C9 Fe2 Fe3 C11 -101.07(14) . . . . ? Ga2 Fe2 Fe3 C11 83.73(8) . . . . ? Fe1 Fe2 Fe3 C11 86.77(8) . . . . ? C8 Fe2 Fe3 C9 9.8(2) . . . . ? C7 Fe2 Fe3 C9 -83.34(14) . . . . ? C6 Fe2 Fe3 C9 99.45(14) . . . . ? Ga2 Fe2 Fe3 C9 -175.20(12) . . . . ? Fe1 Fe2 Fe3 C9 -172.16(12) . . . . ? C8 Fe2 Fe3 Ga1 -174.42(18) . . . . ? C7 Fe2 Fe3 Ga1 92.44(9) . . . . ? C6 Fe2 Fe3 Ga1 -84.77(8) . . . . ? C9 Fe2 Fe3 Ga1 175.78(12) . . . . ? Ga2 Fe2 Fe3 Ga1 0.58(3) . . . . ? Fe1 Fe2 Fe3 Ga1 3.618(17) . . . . ? C8 Fe2 Fe3 Fe1 -178.03(18) . . . . ? C7 Fe2 Fe3 Fe1 88.82(9) . . . . ? C6 Fe2 Fe3 Fe1 -88.39(8) . . . . ? C9 Fe2 Fe3 Fe1 172.16(12) . . . . ? Ga2 Fe2 Fe3 Fe1 -3.040(17) . . . . ? C4 Fe1 Fe3 C12 12.3(4) . . . . ? C3 Fe1 Fe3 C12 -88.8(4) . . . . ? C5 Fe1 Fe3 C12 92.0(4) . . . . ? Ga1 Fe1 Fe3 C12 -3.2(4) . . . . ? Ga2 Fe1 Fe3 C12 -176.2(4) . . . . ? Fe2 Fe1 Fe3 C12 -179.2(4) . . . . ? C4 Fe1 Fe3 C10 -69.0(2) . . . . ? C3 Fe1 Fe3 C10 -170.08(13) . . . . ? C5 Fe1 Fe3 C10 10.74(13) . . . . ? Ga1 Fe1 Fe3 C10 -84.42(9) . . . . ? Ga2 Fe1 Fe3 C10 102.53(9) . . . . ? Fe2 Fe1 Fe3 C10 99.57(9) . . . . ? C4 Fe1 Fe3 C11 97.2(2) . . . . ? C3 Fe1 Fe3 C11 -3.90(12) . . . . ? C5 Fe1 Fe3 C11 176.92(12) . . . . ? Ga1 Fe1 Fe3 C11 81.75(9) . . . . ? Ga2 Fe1 Fe3 C11 -91.29(9) . . . . ? Fe2 Fe1 Fe3 C11 -94.25(9) . . . . ? C4 Fe1 Fe3 C9 -162.4(2) . . . . ? C3 Fe1 Fe3 C9 96.50(12) . . . . ? C5 Fe1 Fe3 C9 -82.68(13) . . . . ? Ga1 Fe1 Fe3 C9 -177.85(9) . . . . ? Ga2 Fe1 Fe3 C9 9.11(9) . . . . ? Fe2 Fe1 Fe3 C9 6.15(9) . . . . ? C4 Fe1 Fe3 Ga1 15.46(19) . . . . ? C3 Fe1 Fe3 Ga1 -85.66(9) . . . . ? C5 Fe1 Fe3 Ga1 95.17(9) . . . . ? Ga2 Fe1 Fe3 Ga1 -173.04(2) . . . . ? Fe2 Fe1 Fe3 Ga1 -176.006(19) . . . . ? C4 Fe1 Fe3 Fe2 -168.53(19) . . . . ? C3 Fe1 Fe3 Fe2 90.35(9) . . . . ? C5 Fe1 Fe3 Fe2 -88.83(9) . . . . ? Ga1 Fe1 Fe3 Fe2 176.006(19) . . . . ? Ga2 Fe1 Fe3 Fe2 2.962(17) . . . . ? Fe1 Ga1 C1 Si11 172.81(5) . . . . ? Fe3 Ga1 C1 Si11 -1.7(2) . . . . ? Fe1 Ga1 C1 Si13 -68.25(19) . . . . ? Fe3 Ga1 C1 Si13 117.20(11) . . . . ? Fe1 Ga1 C1 Si12 52.2(2) . . . . ? Fe3 Ga1 C1 Si12 -122.38(10) . . . . ? Si13 C1 Si11 C113 75.2(2) . . . . ? Si12 C1 Si11 C113 -51.3(2) . . . . ? Ga1 C1 Si11 C113 -171.24(19) . . . . ? Si13 C1 Si11 C112 -44.98(18) . . . . ? Si12 C1 Si11 C112 -171.56(15) . . . . ? Ga1 C1 Si11 C112 68.54(18) . . . . ? Si13 C1 Si11 C111 -166.22(15) . . . . ? Si12 C1 Si11 C111 67.20(18) . . . . ? Ga1 C1 Si11 C111 -52.70(18) . . . . ? Si11 C1 Si12 C122 -41.3(2) . . . . ? Si13 C1 Si12 C122 -168.02(17) . . . . ? Ga1 C1 Si12 C122 76.3(2) . . . . ? Si11 C1 Si12 C121 -159.23(15) . . . . ? Si13 C1 Si12 C121 74.01(18) . . . . ? Ga1 C1 Si12 C121 -41.64(19) . . . . ? Si11 C1 Si12 C123 79.58(18) . . . . ? Si13 C1 Si12 C123 -47.2(2) . . . . ? Ga1 C1 Si12 C123 -162.84(16) . . . . ? Si11 C1 Si13 C131 -163.72(14) . . . . ? Si12 C1 Si13 C131 -37.55(19) . . . . ? Ga1 C1 Si13 C131 81.57(16) . . . . ? Si11 C1 Si13 C133 78.13(18) . . . . ? Si12 C1 Si13 C133 -155.70(16) . . . . ? Ga1 C1 Si13 C133 -36.57(18) . . . . ? Si11 C1 Si13 C132 -43.36(18) . . . . ? Si12 C1 Si13 C132 82.82(18) . . . . ? Ga1 C1 Si13 C132 -158.06(14) . . . . ? Fe1 Ga2 C2 Si21 -42.8(2) . . . . ? Fe2 Ga2 C2 Si21 130.26(10) . . . . ? Fe1 Ga2 C2 Si23 -164.75(5) . . . . ? Fe2 Ga2 C2 Si23 8.3(2) . . . . ? Fe1 Ga2 C2 Si22 77.20(17) . . . . ? Fe2 Ga2 C2 Si22 -109.75(13) . . . . ? Si23 C2 Si21 C212 -78.5(2) . . . . ? Si22 C2 Si21 C212 47.6(2) . . . . ? Ga2 C2 Si21 C212 161.99(19) . . . . ? Si23 C2 Si21 C213 43.3(2) . . . . ? Si22 C2 Si21 C213 169.41(16) . . . . ? Ga2 C2 Si21 C213 -76.24(19) . . . . ? Si23 C2 Si21 C211 161.52(15) . . . . ? Si22 C2 Si21 C211 -72.38(18) . . . . ? Ga2 C2 Si21 C211 42.0(2) . . . . ? Si21 C2 Si22 C222 36.6(2) . . . . ? Si23 C2 Si22 C222 162.59(17) . . . . ? Ga2 C2 Si22 C222 -82.42(18) . . . . ? Si21 C2 Si22 C221 153.16(14) . . . . ? Si23 C2 Si22 C221 -80.87(17) . . . . ? Ga2 C2 Si22 C221 34.12(17) . . . . ? Si21 C2 Si22 C223 -85.20(18) . . . . ? Si23 C2 Si22 C223 40.8(2) . . . . ? Ga2 C2 Si22 C223 155.76(15) . . . . ? Si21 C2 Si23 C233 48.5(2) . . . . ? Si22 C2 Si23 C233 -77.8(2) . . . . ? Ga2 C2 Si23 C233 169.95(19) . . . . ? Si21 C2 Si23 C231 -71.1(2) . . . . ? Si22 C2 Si23 C231 162.61(17) . . . . ? Ga2 C2 Si23 C231 50.4(2) . . . . ? Si21 C2 Si23 C232 169.33(16) . . . . ? Si22 C2 Si23 C232 43.0(2) . . . . ? Ga2 C2 Si23 C232 -69.18(19) . . . . ? C4 Fe1 C3 O3 9(4) . . . . ? C5 Fe1 C3 O3 -31(5) . . . . ? Ga1 Fe1 C3 O3 104(4) . . . . ? Ga2 Fe1 C3 O3 -90(4) . . . . ? Fe3 Fe1 C3 O3 158(4) . . . . ? Fe2 Fe1 C3 O3 -144(4) . . . . ? C3 Fe1 C4 O4 178(100) . . . . ? C5 Fe1 C4 O4 -5(4) . . . . ? Ga1 Fe1 C4 O4 88(4) . . . . ? Ga2 Fe1 C4 O4 -96(4) . . . . ? Fe3 Fe1 C4 O4 76(4) . . . . ? Fe2 Fe1 C4 O4 -83(4) . . . . ? C4 Fe1 C5 O5 -5(2) . . . . ? C3 Fe1 C5 O5 36(3) . . . . ? Ga1 Fe1 C5 O5 -99(2) . . . . ? Ga2 Fe1 C5 O5 94(2) . . . . ? Fe3 Fe1 C5 O5 -154(2) . . . . ? Fe2 Fe1 C5 O5 149(2) . . . . ? C8 Fe2 C6 O6 -7(3) . . . . ? C7 Fe2 C6 O6 52(3) . . . . ? C9 Fe2 C6 O6 -98(3) . . . . ? Ga2 Fe2 C6 O6 99(3) . . . . ? Fe3 Fe2 C6 O6 -145(3) . . . . ? Fe1 Fe2 C6 O6 154(3) . . . . ? C8 Fe2 C7 O7 -19(3) . . . . ? C6 Fe2 C7 O7 -78(3) . . . . ? C9 Fe2 C7 O7 73(3) . . . . ? Ga2 Fe2 C7 O7 -125(3) . . . . ? Fe3 Fe2 C7 O7 120(3) . . . . ? Fe1 Fe2 C7 O7 -179(100) . . . . ? C7 Fe2 C8 O8 89(8) . . . . ? C6 Fe2 C8 O8 -99(8) . . . . ? C9 Fe2 C8 O8 -1(8) . . . . ? Ga2 Fe2 C8 O8 177(100) . . . . ? Fe3 Fe2 C8 O8 -8(8) . . . . ? Fe1 Fe2 C8 O8 177(100) . . . . ? C12 Fe3 C9 O9 -9.7(4) . . . . ? C10 Fe3 C9 O9 77.1(4) . . . . ? C11 Fe3 C9 O9 -99.2(4) . . . . ? Ga1 Fe3 C9 O9 162.4(2) . . . . ? Fe2 Fe3 C9 O9 175.9(4) . . . . ? Fe1 Fe3 C9 O9 168.6(3) . . . . ? C12 Fe3 C9 Fe2 174.41(13) . . . . ? C10 Fe3 C9 Fe2 -98.79(12) . . . . ? C11 Fe3 C9 Fe2 84.84(12) . . . . ? Ga1 Fe3 C9 Fe2 -13.5(4) . . . . ? Fe1 Fe3 C9 Fe2 -7.29(11) . . . . ? C8 Fe2 C9 O9 10.4(4) . . . . ? C7 Fe2 C9 O9 -76.9(3) . . . . ? C6 Fe2 C9 O9 98.6(3) . . . . ? Ga2 Fe2 C9 O9 -161.6(2) . . . . ? Fe3 Fe2 C9 O9 -176.1(4) . . . . ? Fe1 Fe2 C9 O9 -168.9(3) . . . . ? C8 Fe2 C9 Fe3 -173.54(14) . . . . ? C7 Fe2 C9 Fe3 99.20(12) . . . . ? C6 Fe2 C9 Fe3 -85.30(11) . . . . ? Ga2 Fe2 C9 Fe3 14.5(3) . . . . ? Fe1 Fe2 C9 Fe3 7.21(11) . . . . ? C12 Fe3 C10 O10 -9(3) . . . . ? C11 Fe3 C10 O10 66(3) . . . . ? C9 Fe3 C10 O10 -99(3) . . . . ? Ga1 Fe3 C10 O10 98(3) . . . . ? Fe2 Fe3 C10 O10 -147(3) . . . . ? Fe1 Fe3 C10 O10 152(3) . . . . ? C12 Fe3 C11 O11 31(3) . . . . ? C10 Fe3 C11 O11 -44(4) . . . . ? C9 Fe3 C11 O11 120(3) . . . . ? Ga1 Fe3 C11 O11 -76(3) . . . . ? Fe2 Fe3 C11 O11 168(3) . . . . ? Fe1 Fe3 C11 O11 -131(3) . . . . ? C10 Fe3 C12 O12 -69(5) . . . . ? C11 Fe3 C12 O12 124(5) . . . . ? C9 Fe3 C12 O12 24(5) . . . . ? Ga1 Fe3 C12 O12 -153(5) . . . . ? Fe2 Fe3 C12 O12 30(5) . . . . ? Fe1 Fe3 C12 O12 -151(5) . . . . ? F1 CB1 CB2 F2 -0.3(6) . . . . ? CB3 CB1 CB2 F2 179.7(4) 2_655 . . . ? F1 CB1 CB2 CB3 179.6(4) . . . . ? CB3 CB1 CB2 CB3 -0.4(6) 2_655 . . . ? F2 CB2 CB3 F3 -0.2(6) . . . . ? CB1 CB2 CB3 F3 180.0(4) . . . . ? F2 CB2 CB3 CB1 -179.7(3) . . . 2_655 ? CB1 CB2 CB3 CB1 0.4(6) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 26.06 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 0.765 _refine_diff_density_min -0.732 _refine_diff_density_rms 0.091 # === END