# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Mishra, Shashank ' _publ_contact_author_name 'Mishra, Shashank ' _publ_contact_author_email mishrashashank74@rediffmail.com _publ_section_title ; Aminoalkoxo-supported heteroleptic hexanuclear gallium(III) wheel as a synthon for group 13 heterometallics: A rare sol-gel precursor for mixed Al-Ga oxide as support for gold catalysts ; # Attachment '- combd CIF_AlGa commun_DT_2010.cif' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 778189' #TrackingRef '- combd CIF_AlGa commun_DT_2010.cif' _audit_creation_date 09-10-02 _audit_creation_method CRYSTALS_ver_12.87 _oxford_structure_analysis_title 'smr204 in P 1 21/c 1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 13.7870(2) _cell_length_b 18.689(2) _cell_length_c 11.187(2) _cell_angle_alpha 90 _cell_angle_beta 105.58(2) _cell_angle_gamma 90 _cell_volume 2776.6(6) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135 1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C45 H45 Cl4.50 Ga6 N12 O12 # Dc = 1.82 Fooo = 1576.00 Mu = 31.57 M = 761.89 # Found Formula = C32 H68 Cl12 Ga6 N6 O12 # Dc = 1.88 FOOO = 1576.00 Mu = 35.05 M = 786.34 _chemical_formula_sum 'C32 H68 Cl12 Ga6 N6 O12' _chemical_formula_moiety ; C30 H66 Cl6 Ga6 N6 O12, 2(C H Cl3) ; _chemical_compound_source ? _chemical_formula_weight 1572.68 _cell_measurement_reflns_used 4503 _cell_measurement_theta_min 3.3279 _cell_measurement_theta_max 29.5088 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.083 _exptl_crystal_size_mid 0.098 _exptl_crystal_size_max 0.110 _exptl_crystal_density_diffrn 1.881 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 3.505 # Sheldrick geometric approximatio 0.71 0.75 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.757 _exptl_absorpt_correction_T_max 0.797 _diffrn_measurement_device 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 15380 _reflns_number_total 6519 _diffrn_reflns_av_R_equivalents 0.070 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 6519 # Theoretical number of reflections is about 15549 _diffrn_reflns_theta_min 3.325 _diffrn_reflns_theta_max 29.551 _diffrn_measured_fraction_theta_max 0.839 _diffrn_reflns_theta_full 26.005 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 _reflns_limit_h_min -19 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.76 _refine_diff_density_max 1.73 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 6508 _refine_ls_number_restraints 12 _refine_ls_number_parameters 307 _oxford_refine_ls_R_factor_ref 0.1145 _refine_ls_wR_factor_ref 0.1609 _refine_ls_goodness_of_fit_ref 0.8052 _refine_ls_shift/su_max 0.0004985 _refine_ls_shift/su_mean 7.4679356 # The values computed from all data _oxford_reflns_number_all 6508 _refine_ls_R_factor_all 0.1145 _refine_ls_wR_factor_all 0.1609 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 3348 _refine_ls_R_factor_gt 0.0583 _refine_ls_wR_factor_gt 0.1447 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C -0.2457(5) 0.4865(4) 0.7168(6) 0.0308 1.0000 Uani . . . . . . . C2 C -0.3387(6) 0.4516(4) 0.6381(7) 0.0309 1.0000 Uani . . . . . . . C3 C 0.4127(6) 0.6059(4) 0.5608(7) 0.0387 1.0000 Uani . . . . . . . C4 C 0.2506(6) 0.6461(4) 0.4363(7) 0.0313 1.0000 Uani . . . . . . . C5 C 0.1384(6) 0.6281(4) 0.4304(7) 0.0293 1.0000 Uani . . . . . . . C6 C 0.2906(6) 0.4988(4) 0.8315(7) 0.0325 1.0000 Uani . . . . . . . C7 C 0.2834(6) 0.5549(4) 0.9268(6) 0.0310 1.0000 Uani . U . . . . . C8 C 0.1735(7) 0.6458(4) 0.9741(7) 0.0376 1.0000 Uani . . . . . . . C9 C 0.1072(5) 0.5254(4) 0.9235(6) 0.0256 1.0000 Uani . . . . . . . C10 C 0.0503(5) 0.4884(3) 0.8036(6) 0.0206 1.0000 Uani . . . . . . . C11 C 0.0022(5) 0.7374(3) 0.6342(7) 0.0273 1.0000 Uani . U . . . . . C12 C -0.1012(5) 0.7543(3) 0.6495(7) 0.0273 1.0000 Uani . U . . . . . C13 C -0.2669(5) 0.7090(4) 0.6341(7) 0.0341 1.0000 Uani . . . . . . . C14 C -0.2004(5) 0.6986(4) 0.4546(6) 0.0261 1.0000 Uani . . . . . . . C15 C -0.1415(6) 0.6400(3) 0.4065(7) 0.0280 1.0000 Uani . . . . . . . C16 C 0.5051(7) 0.6723(5) 0.8925(8) 0.0528 1.0000 Uani . . . . . . . Ga2 Ga 0.13610(6) 0.60033(4) 0.69721(7) 0.0236 1.0000 Uani . . . . . . . Cl2 Cl 0.24508(14) 0.69829(9) 0.72681(16) 0.0320 1.0000 Uani . . . . . . . O2 O 0.1375(4) 0.5782(2) 0.5265(4) 0.0262 1.0000 Uani . . . . . . . Ga1 Ga 0.23389(6) 0.49966(4) 0.54140(7) 0.0238 1.0000 Uani . . . . . . . O3 O 0.2378(4) 0.5246(2) 0.7125(4) 0.0264 1.0000 Uani . . . . . . . N2 N 0.1778(4) 0.5816(3) 0.8986(5) 0.0239 1.0000 Uani . U . . . . . H82 H 0.1052 0.6626 0.9565 0.0559 1.0000 Uiso R . . . . . . H83 H 0.1972 0.6345 1.0613 0.0560 1.0000 Uiso R . . . . . . H81 H 0.2155 0.6834 0.9550 0.0559 1.0000 Uiso R . . . . . . O4 O 0.0235(4) 0.5365(2) 0.7027(4) 0.0262 1.0000 Uani . . . . . . . Ga3 Ga -0.09572(6) 0.59855(4) 0.66022(7) 0.0230 1.0000 Uani . . . . . . . O1 O -0.1985(4) 0.5247(2) 0.6393(4) 0.0268 1.0000 Uani . . . . . . . N1 N 0.3163(4) 0.5826(3) 0.4729(5) 0.0234 1.0000 Uani . . . . . . . H32 H 0.3987 0.6250 0.6337 0.0581 1.0000 Uiso R . . . . . . H31 H 0.4450 0.6421 0.5240 0.0577 1.0000 Uiso R . . . . . . H33 H 0.4566 0.5656 0.5841 0.0581 1.0000 Uiso R . . . . . . H51 H 0.1031 0.6713 0.4409 0.0350 1.0000 Uiso R . . . . . . H52 H 0.1052 0.6065 0.3500 0.0350 1.0000 Uiso R . . . . . . H41 H 0.2551 0.6631 0.3553 0.0382 1.0000 Uiso R . . . . . . H42 H 0.2741 0.6835 0.4981 0.0379 1.0000 Uiso R . . . . . . H21 H -0.3631 0.4164 0.6875 0.0366 1.0000 Uiso R . . . . . . H22 H -0.3898 0.4885 0.6077 0.0370 1.0000 Uiso R . . . . . . H11 H -0.2622 0.5195 0.7764 0.0357 1.0000 Uiso R . . . . . . H12 H -0.1991 0.4499 0.7619 0.0365 1.0000 Uiso R . . . . . . O6 O -0.1329(4) 0.5768(2) 0.4797(4) 0.0255 1.0000 Uani . . . . . . . N3 N -0.1754(4) 0.6979(3) 0.5954(5) 0.0283 1.0000 Uani . . . . . . . H132 H -0.2534 0.7045 0.7228 0.0509 1.0000 Uiso R . . . . . . H131 H -0.2929 0.7562 0.6102 0.0508 1.0000 Uiso R . . . . . . H133 H -0.3174 0.6754 0.5942 0.0510 1.0000 Uiso R . . . . . . O5 O 0.0188(4) 0.6630(2) 0.6618(5) 0.0293 1.0000 Uani . . . . . . . H112 H 0.0524 0.7651 0.6909 0.0328 1.0000 Uiso R . . . . . . H111 H 0.0028 0.7460 0.5492 0.0330 1.0000 Uiso R . . . . . . H122 H -0.1223 0.8000 0.6098 0.0340 1.0000 Uiso R . . . . . . H121 H -0.0943 0.7574 0.7371 0.0339 1.0000 Uiso R . . . . . . H141 H -0.1834 0.7449 0.4270 0.0310 1.0000 Uiso R . . . . . . H142 H -0.2712 0.6893 0.4205 0.0308 1.0000 Uiso R . . . . . . H151 H -0.1774 0.6282 0.3203 0.0341 1.0000 Uiso R . . . . . . H152 H -0.0741 0.6564 0.4087 0.0336 1.0000 Uiso R . . . . . . Cl3 Cl -0.10578(15) 0.62310(9) 0.86087(16) 0.0320 1.0000 Uani . . . . . . . H102 H -0.0110 0.4681 0.8170 0.0234 1.0000 Uiso R . . . . . . H101 H 0.0922 0.4506 0.7855 0.0238 1.0000 Uiso R . . . . . . H92 H 0.1473 0.4906 0.9789 0.0310 1.0000 Uiso R . . . . . . H91 H 0.0602 0.5473 0.9627 0.0310 1.0000 Uiso R . . . . . . H72 H 0.3030 0.5339 1.0095 0.0400 1.0000 Uiso R . . . . . . H71 H 0.3284 0.5945 0.9234 0.0398 1.0000 Uiso R . . . . . . H61 H 0.3606 0.4925 0.8313 0.0375 1.0000 Uiso R . . . . . . H62 H 0.2622 0.4535 0.8502 0.0379 1.0000 Uiso R . . . . . . Cl1 Cl 0.37865(15) 0.43185(10) 0.60803(18) 0.0345 1.0000 Uani . . . . . . . Cl4 Cl 0.5196(2) 0.75919(14) 0.8471(3) 0.0673 1.0000 Uani . . . . . . . Cl6 Cl 0.5028(2) 0.6713(2) 1.0498(3) 0.0994 1.0000 Uani . . . . . . . Cl5 Cl 0.6016(3) 0.61850(18) 0.8714(3) 0.0992 1.0000 Uani . . . . . . . H161 H 0.4407 0.6536 0.8417 0.0641 1.0000 Uiso 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 C1 0.033(4) 0.039(4) 0.019(4) -0.008(3) 0.004(3) -0.025(3) C2 0.042(5) 0.026(4) 0.036(4) 0.001(3) 0.030(4) -0.002(3) C3 0.043(5) 0.039(4) 0.037(4) -0.003(4) 0.016(4) -0.014(4) C4 0.045(5) 0.020(3) 0.031(4) 0.000(3) 0.013(4) -0.011(3) C5 0.044(5) 0.017(3) 0.031(4) 0.010(3) 0.018(3) 0.015(3) C6 0.041(4) 0.028(4) 0.030(4) 0.006(3) 0.014(3) 0.008(4) C7 0.040(3) 0.031(3) 0.015(3) -0.004(2) -0.005(3) -0.014(3) C8 0.061(6) 0.023(4) 0.028(4) -0.006(3) 0.011(4) -0.006(4) C9 0.034(4) 0.024(3) 0.017(3) 0.010(3) 0.005(3) 0.007(3) C10 0.019(3) 0.018(3) 0.020(3) 0.014(2) -0.003(3) 0.006(3) C11 0.035(3) 0.010(3) 0.030(3) -0.004(2) -0.003(3) -0.008(3) C12 0.038(3) 0.014(3) 0.029(3) 0.001(2) 0.006(3) 0.003(3) C13 0.036(4) 0.034(4) 0.024(4) 0.008(3) -0.005(3) 0.020(4) C14 0.032(4) 0.023(3) 0.018(3) -0.004(3) -0.001(3) -0.008(3) C15 0.041(4) 0.017(3) 0.026(4) 0.008(3) 0.011(3) 0.006(3) C16 0.052(6) 0.067(6) 0.037(5) 0.001(4) 0.008(4) 0.008(5) Ga2 0.0349(4) 0.0152(3) 0.0208(4) -0.0006(3) 0.0076(3) -0.0004(3) Cl2 0.0439(11) 0.0221(8) 0.0289(9) -0.0004(7) 0.0080(8) -0.0018(8) O2 0.038(3) 0.016(2) 0.031(3) -0.0027(19) 0.021(2) 0.007(2) Ga1 0.0332(4) 0.0161(3) 0.0233(4) 0.0007(3) 0.0096(3) 0.0005(4) O3 0.039(3) 0.022(2) 0.022(3) -0.0015(19) 0.014(2) 0.010(2) N2 0.031(3) 0.025(3) 0.009(2) -0.004(2) -0.007(2) -0.001(2) O4 0.045(3) 0.015(2) 0.024(3) 0.0009(18) 0.019(2) -0.005(2) Ga3 0.0346(4) 0.0147(3) 0.0210(4) 0.0013(3) 0.0095(3) 0.0028(3) O1 0.045(3) 0.021(2) 0.020(2) 0.0008(18) 0.018(2) -0.006(2) N1 0.023(3) 0.022(3) 0.020(3) -0.005(2) -0.005(2) -0.005(2) O6 0.046(3) 0.015(2) 0.018(2) 0.0016(17) 0.014(2) -0.005(2) N3 0.035(3) 0.025(3) 0.030(3) 0.000(3) 0.017(3) 0.007(3) O5 0.048(3) 0.011(2) 0.037(3) 0.002(2) 0.023(2) 0.002(2) Cl3 0.0488(12) 0.0234(8) 0.0265(9) -0.0015(7) 0.0148(8) 0.0028(8) Cl1 0.0400(11) 0.0273(9) 0.0369(10) -0.0001(8) 0.0115(9) 0.0030(8) Cl4 0.0649(16) 0.0577(15) 0.0684(17) 0.0048(13) -0.0012(13) -0.0135(13) Cl6 0.092(2) 0.169(3) 0.0409(15) -0.0153(18) 0.0244(15) -0.072(2) Cl5 0.120(3) 0.080(2) 0.091(2) 0.0000(18) 0.017(2) 0.041(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5417(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.495(10) yes C1 . O1 . 1.411(8) yes C1 . H11 . 0.979 no C1 . H12 . 0.980 no C2 . N1 2_566 1.502(8) yes C2 . H21 . 0.976 no C2 . H22 . 0.978 no C3 . N1 . 1.490(9) yes C3 . H32 . 0.955 no C3 . H31 . 0.960 no C3 . H33 . 0.957 no C4 . C5 . 1.568(10) yes C4 . N1 . 1.481(9) yes C4 . H41 . 0.977 no C4 . H42 . 0.976 no C5 . O2 . 1.426(8) yes C5 . H51 . 0.967 no C5 . H52 . 0.980 no C6 . C7 . 1.519(10) yes C6 . O3 . 1.419(8) yes C6 . H61 . 0.972 no C6 . H62 . 0.978 no C7 . N2 . 1.490(9) yes C7 . H72 . 0.973 no C7 . H71 . 0.973 no C8 . N2 . 1.477(8) yes C8 . H82 . 0.962 no C8 . H83 . 0.966 no C8 . H81 . 0.971 no C9 . C10 . 1.526(9) yes C9 . N2 . 1.508(9) yes C9 . H92 . 0.964 no C9 . H91 . 0.966 no C10 . O4 . 1.412(7) yes C10 . H102 . 0.975 no C10 . H101 . 0.968 no C11 . C12 . 1.514(10) yes C11 . O5 . 1.429(7) yes C11 . H112 . 0.956 no C11 . H111 . 0.967 no C12 . N3 . 1.479(9) yes C12 . H122 . 0.971 no C12 . H121 . 0.961 no C13 . N3 . 1.455(9) yes C13 . H132 . 0.963 no C13 . H131 . 0.962 no C13 . H133 . 0.955 no C14 . C15 . 1.544(10) yes C14 . N3 . 1.519(8) yes C14 . H141 . 0.968 no C14 . H142 . 0.964 no C15 . O6 . 1.423(7) yes C15 . H151 . 0.983 no C15 . H152 . 0.974 no C16 . Cl4 . 1.729(10) yes C16 . Cl6 . 1.769(9) yes C16 . Cl5 . 1.734(10) yes C16 . H161 . 0.981 no Ga2 . Cl2 . 2.3349(19) yes Ga2 . O2 . 1.959(4) yes Ga2 . Ga1 . 3.1078(11) yes Ga2 . O3 . 1.966(4) yes Ga2 . N2 . 2.198(5) yes Ga2 . O4 . 1.971(4) yes Ga2 . O5 . 1.950(5) yes O2 . Ga1 . 1.957(4) yes Ga1 . O1 2_566 2.001(4) yes Ga1 . O6 2_566 1.965(5) yes Ga1 . Ga3 2_566 3.1267(12) yes Ga1 . O3 . 1.957(4) yes Ga1 . N1 . 2.180(6) yes Ga1 . Cl1 . 2.312(2) yes O4 . Ga3 . 1.962(5) yes Ga3 . O1 . 1.946(5) yes Ga3 . O6 . 1.988(4) yes Ga3 . N3 . 2.179(6) yes Ga3 . O5 . 1.982(5) yes Ga3 . Cl3 . 2.3314(19) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . O1 . 108.8(5) yes C2 . C1 . H11 . 110.9 no O1 . C1 . H11 . 109.1 no C2 . C1 . H12 . 109.8 no O1 . C1 . H12 . 108.8 no H11 . C1 . H12 . 109.3 no N1 2_566 C2 . C1 . 109.8(6) yes N1 2_566 C2 . H21 . 111.0 no C1 . C2 . H21 . 109.4 no N1 2_566 C2 . H22 . 107.5 no C1 . C2 . H22 . 108.8 no H21 . C2 . H22 . 110.2 no N1 . C3 . H32 . 108.9 no N1 . C3 . H31 . 110.9 no H32 . C3 . H31 . 109.0 no N1 . C3 . H33 . 109.6 no H32 . C3 . H33 . 108.6 no H31 . C3 . H33 . 109.8 no C5 . C4 . N1 . 111.3(5) yes C5 . C4 . H41 . 109.7 no N1 . C4 . H41 . 109.3 no C5 . C4 . H42 . 108.6 no N1 . C4 . H42 . 108.4 no H41 . C4 . H42 . 109.4 no C4 . C5 . O2 . 108.4(6) yes C4 . C5 . H51 . 109.8 no O2 . C5 . H51 . 110.4 no C4 . C5 . H52 . 109.8 no O2 . C5 . H52 . 109.0 no H51 . C5 . H52 . 109.3 no C7 . C6 . O3 . 108.0(6) yes C7 . C6 . H61 . 109.7 no O3 . C6 . H61 . 107.4 no C7 . C6 . H62 . 110.0 no O3 . C6 . H62 . 111.2 no H61 . C6 . H62 . 110.6 no C6 . C7 . N2 . 109.1(5) yes C6 . C7 . H72 . 109.6 no N2 . C7 . H72 . 110.0 no C6 . C7 . H71 . 109.5 no N2 . C7 . H71 . 109.5 no H72 . C7 . H71 . 109.1 no N2 . C8 . H82 . 109.6 no N2 . C8 . H83 . 110.3 no H82 . C8 . H83 . 108.9 no N2 . C8 . H81 . 110.2 no H82 . C8 . H81 . 109.1 no H83 . C8 . H81 . 108.7 no C10 . C9 . N2 . 111.0(5) yes C10 . C9 . H92 . 109.3 no N2 . C9 . H92 . 107.6 no C10 . C9 . H91 . 110.0 no N2 . C9 . H91 . 109.5 no H92 . C9 . H91 . 109.4 no C9 . C10 . O4 . 112.1(5) yes C9 . C10 . H102 . 107.7 no O4 . C10 . H102 . 108.7 no C9 . C10 . H101 . 108.6 no O4 . C10 . H101 . 109.9 no H102 . C10 . H101 . 109.7 no C12 . C11 . O5 . 106.2(5) yes C12 . C11 . H112 . 110.4 no O5 . C11 . H112 . 109.8 no C12 . C11 . H111 . 109.5 no O5 . C11 . H111 . 109.3 no H112 . C11 . H111 . 111.5 no C11 . C12 . N3 . 112.0(5) yes C11 . C12 . H122 . 107.9 no N3 . C12 . H122 . 110.6 no C11 . C12 . H121 . 106.8 no N3 . C12 . H121 . 109.2 no H122 . C12 . H121 . 110.3 no N3 . C13 . H132 . 110.6 no N3 . C13 . H131 . 109.6 no H132 . C13 . H131 . 108.7 no N3 . C13 . H133 . 110.3 no H132 . C13 . H133 . 109.8 no H131 . C13 . H133 . 107.7 no C15 . C14 . N3 . 111.1(5) yes C15 . C14 . H141 . 109.2 no N3 . C14 . H141 . 109.3 no C15 . C14 . H142 . 107.8 no N3 . C14 . H142 . 109.4 no H141 . C14 . H142 . 110.0 no C14 . C15 . O6 . 111.0(5) yes C14 . C15 . H151 . 109.1 no O6 . C15 . H151 . 108.7 no C14 . C15 . H152 . 110.9 no O6 . C15 . H152 . 108.3 no H151 . C15 . H152 . 108.7 no Cl4 . C16 . Cl6 . 109.7(5) yes Cl4 . C16 . Cl5 . 110.6(5) yes Cl6 . C16 . Cl5 . 110.4(5) yes Cl4 . C16 . H161 . 108.8 no Cl6 . C16 . H161 . 108.5 no Cl5 . C16 . H161 . 108.8 no Cl2 . Ga2 . O2 . 97.41(15) yes Cl2 . Ga2 . Ga1 . 101.23(5) yes O2 . Ga2 . Ga1 . 37.45(14) yes Cl2 . Ga2 . O3 . 97.78(15) yes O2 . Ga2 . O3 . 74.91(19) yes Ga1 . Ga2 . O3 . 37.52(13) yes Cl2 . Ga2 . N2 . 89.90(15) yes O2 . Ga2 . N2 . 153.8(2) yes Ga1 . Ga2 . N2 . 116.42(15) yes O3 . Ga2 . N2 . 79.2(2) yes Cl2 . Ga2 . O4 . 162.16(14) yes O2 . Ga2 . O4 . 96.72(19) yes Ga1 . Ga2 . O4 . 96.62(13) yes O3 . Ga2 . O4 . 96.37(19) yes N2 . Ga2 . O4 . 82.1(2) yes Cl2 . Ga2 . O5 . 91.42(14) yes O2 . Ga2 . O5 . 98.9(2) yes Ga1 . Ga2 . O5 . 135.33(14) yes O3 . Ga2 . O5 . 169.4(2) yes N2 . Ga2 . O5 . 106.1(2) yes O4 . Ga2 . O5 . 75.67(19) yes C5 . O2 . Ga2 . 127.0(4) yes C5 . O2 . Ga1 . 114.3(4) yes Ga2 . O2 . Ga1 . 105.1(2) yes O1 2_566 Ga1 . O6 2_566 74.95(18) yes O1 2_566 Ga1 . O2 . 96.3(2) yes O6 2_566 Ga1 . O2 . 95.3(2) yes O1 2_566 Ga1 . Ga2 . 132.83(14) yes O6 2_566 Ga1 . Ga2 . 96.17(13) yes O2 . Ga1 . Ga2 . 37.50(14) yes O1 2_566 Ga1 . Ga3 2_566 37.00(13) yes O6 2_566 Ga1 . Ga3 2_566 37.97(13) yes O2 . Ga1 . Ga3 2_566 96.37(15) yes Ga2 . Ga1 . Ga3 2_566 119.20(3) yes O1 2_566 Ga1 . O3 . 167.9(2) yes O6 2_566 Ga1 . O3 . 97.07(19) yes O2 . Ga1 . O3 . 75.16(19) yes Ga2 . Ga1 . O3 . 37.73(13) yes Ga3 2_566 Ga1 . O3 . 134.17(15) yes O1 2_566 Ga1 . N1 . 79.38(19) yes O6 2_566 Ga1 . N1 . 153.50(19) yes O2 . Ga1 . N1 . 80.9(2) yes Ga2 . Ga1 . N1 . 96.43(15) yes Ga3 2_566 Ga1 . N1 . 115.99(14) yes O1 2_566 Ga1 . Cl1 . 98.98(15) yes O6 2_566 Ga1 . Cl1 . 99.36(15) yes O2 . Ga1 . Cl1 . 161.11(16) yes Ga2 . Ga1 . Cl1 . 128.17(6) yes Ga3 2_566 Ga1 . Cl1 . 102.52(6) yes O3 . Ga1 . N1 . 107.1(2) yes O3 . Ga1 . Cl1 . 91.19(15) yes N1 . Ga1 . Cl1 . 90.96(15) yes Ga2 . O3 . C6 . 120.1(4) yes Ga2 . O3 . Ga1 . 104.8(2) yes C6 . O3 . Ga1 . 135.1(4) yes C9 . N2 . C7 . 111.7(5) yes C9 . N2 . C8 . 109.4(5) yes C7 . N2 . C8 . 109.8(5) yes C9 . N2 . Ga2 . 107.2(4) yes C7 . N2 . Ga2 . 104.0(4) yes C8 . N2 . Ga2 . 114.6(4) yes Ga2 . O4 . C10 . 111.8(4) yes Ga2 . O4 . Ga3 . 104.5(2) yes C10 . O4 . Ga3 . 126.3(4) yes O4 . Ga3 . Ga1 2_566 97.85(14) yes O4 . Ga3 . O1 . 98.40(19) yes Ga1 2_566 Ga3 . O1 . 38.22(13) yes O4 . Ga3 . O6 . 95.51(19) yes Ga1 2_566 Ga3 . O6 . 37.46(13) yes O1 . Ga3 . O6 . 75.66(18) yes O4 . Ga3 . N3 . 153.9(2) yes Ga1 2_566 Ga3 . N3 . 96.03(16) yes O1 . Ga3 . N3 . 106.2(2) yes O6 . Ga3 . N3 . 82.3(2) yes O4 . Ga3 . O5 . 75.14(18) yes Ga1 2_566 Ga3 . O5 . 133.85(14) yes O1 . Ga3 . O5 . 169.86(19) yes O6 . Ga3 . O5 . 96.94(19) yes N3 . Ga3 . O5 . 79.3(2) yes O4 . Ga3 . Cl3 . 98.37(14) yes Ga1 2_566 Ga3 . Cl3 . 128.89(6) yes O1 . Ga3 . Cl3 . 91.47(14) yes O6 . Ga3 . Cl3 . 162.32(15) yes N3 . Ga3 . Cl3 . 89.87(15) yes O5 . Ga3 . Cl3 . 97.16(15) yes Ga1 2_566 O1 . C1 . 118.6(4) yes Ga1 2_566 O1 . Ga3 . 104.78(19) yes C1 . O1 . Ga3 . 136.6(4) yes C2 2_566 N1 . C3 . 109.0(6) yes C2 2_566 N1 . C4 . 111.0(5) yes C3 . N1 . C4 . 108.6(5) yes C2 2_566 N1 . Ga1 . 103.3(4) yes C3 . N1 . Ga1 . 115.7(4) yes C4 . N1 . Ga1 . 109.2(4) yes Ga3 . O6 . Ga1 2_566 104.6(2) yes Ga3 . O6 . C15 . 112.0(4) yes Ga1 2_566 O6 . C15 . 125.9(4) yes C14 . N3 . C12 . 110.9(5) yes C14 . N3 . C13 . 109.5(5) yes C12 . N3 . C13 . 109.6(5) yes C14 . N3 . Ga3 . 107.8(4) yes C12 . N3 . Ga3 . 103.9(4) yes C13 . N3 . Ga3 . 115.0(4) yes Ga3 . O5 . C11 . 120.6(4) yes Ga3 . O5 . Ga2 . 104.58(19) yes C11 . O5 . Ga2 . 134.8(4) yes #===END data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 778190' #TrackingRef '- combd CIF_AlGa commun_DT_2010.cif' _audit_creation_date 10-02-05 _audit_creation_method CRYSTALS_ver_14.03 _oxford_structure_analysis_title 'smr206 in P 1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 9.7714(7) _cell_length_b 13.2782(8) _cell_length_c 14.7597(8) _cell_angle_alpha 105.179(5) _cell_angle_beta 106.877(6) _cell_angle_gamma 107.593(6) _cell_volume 1613.5(2) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135 1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C20 H30 Al2 Cl1 Cu1 Ga1 N5 O6 # Dc = 1.36 Fooo = 704.00 Mu = 16.68 M = 659.17 # Found Formula = C21 H47 Al2 Cl3 Ga1 N1 O8 # Dc = 1.38 FOOO = 704.00 Mu = 11.95 M = 671.65 _chemical_formula_sum 'C42 H94 Al4 Cl6 Ga2 N2 O16' _chemical_formula_moiety 'C40 H92 Al4 Ga2 N2 O16, 2(C H Cl3)' _chemical_compound_source ? _chemical_formula_weight 1343.25 _cell_measurement_reflns_used 22984 _cell_measurement_theta_min 3.4050 _cell_measurement_theta_max 29.3752 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.425 _exptl_crystal_size_mid 0.562 _exptl_crystal_size_max 0.725 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 1.195 # Sheldrick geometric approximatio 0.51 0.60 _exptl_absorpt_correction_T_min 0.547 _exptl_absorpt_correction_T_max 0.702 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_detector_area_resol_mean 10.4685 # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 41278 _reflns_number_total 8225 _diffrn_reflns_av_R_equivalents 0.037 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 8225 # Theoretical number of reflections is about 17999 _diffrn_reflns_theta_min 3.427 _diffrn_reflns_theta_max 29.508 _diffrn_measured_fraction_theta_max 0.913 _diffrn_reflns_theta_full 26.852 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -13 _reflns_limit_h_max 12 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 20 _oxford_diffrn_Wilson_B_factor 1.81 _oxford_diffrn_Wilson_scale 0.04 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.70 _refine_diff_density_max 1.39 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 8225 _refine_ls_number_restraints 573 _refine_ls_number_parameters 352 _oxford_refine_ls_R_factor_ref 0.0626 _refine_ls_wR_factor_ref 0.1608 _refine_ls_goodness_of_fit_ref 0.9734 _refine_ls_shift/su_max 0.0008636 # The values computed from all data _oxford_reflns_number_all 8225 _refine_ls_R_factor_all 0.0626 _refine_ls_wR_factor_all 0.1608 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6264 _refine_ls_R_factor_gt 0.0494 _refine_ls_wR_factor_gt 0.1552 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 1.52P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C 1.0312(3) 0.7079(2) 1.40267(19) 0.0253 1.0000 Uani . . . . . . . C2 C 1.1369(3) 0.8341(3) 1.4626(3) 0.0532 1.0000 Uani . . . . . . . C3 C 1.1226(3) 0.6408(2) 1.3747(2) 0.0375 1.0000 Uani . . . . . . . C4 C 0.7297(3) 0.8195(2) 1.4740(2) 0.0325 1.0000 Uani . . . . . . . C5 C 0.6071(3) 0.8681(2) 1.4777(2) 0.0447 1.0000 Uani . . . . . . . C6 C 0.7703(3) 0.7762(3) 1.5585(2) 0.0439 1.0000 Uani . . . . . . . C7 C 0.7797(3) 0.85266(19) 1.18194(18) 0.0204 1.0000 Uani . . . . . . . C8 C 0.9139(3) 0.8479(2) 1.1508(2) 0.0320 1.0000 Uani . . . . . . . C9 C 0.8356(3) 0.9433(2) 1.28723(19) 0.0289 1.0000 Uani . . . . . . . C10 C 0.3566(3) 0.6942(2) 1.19948(19) 0.0274 1.0000 Uani . . . . . . . C11 C 0.3606(3) 0.7460(2) 1.05607(19) 0.0217 1.0000 Uani . . . . . . . C12 C 0.3886(3) 0.7183(2) 0.95906(19) 0.0241 1.0000 Uani . . . . . . . C13 C 0.7995(3) 0.4525(2) 0.9690(2) 0.0239 1.0000 Uani . . . . . . . C14 C 0.7847(3) 0.5367(2) 1.05338(19) 0.0229 1.0000 Uani . . . . . . . C15 C 0.7952(3) 0.6932(2) 0.81487(19) 0.0235 1.0000 Uani . . . . . . . C16 C 0.8080(3) 0.5986(3) 0.7386(2) 0.0473 1.0000 Uani . . . . . . . C17 C 0.9533(3) 0.7925(3) 0.8817(2) 0.0443 1.0000 Uani . . . . . . . C18 C 0.3023(3) 0.5772(2) 0.66901(19) 0.0278 1.0000 Uani . . . . . . . C19 C 0.3585(4) 0.5479(3) 0.5853(2) 0.0580 1.0000 Uani . . . . . . . C20 C 0.1975(3) 0.6398(2) 0.6475(2) 0.0367 1.0000 Uani . . . . . . . C21 C 0.4587(3) 1.0951(2) 1.1801(2) 0.0301 1.0000 Uani . . . . . . . O1 O 0.9129(2) 0.69203(16) 1.31183(14) 0.0264 1.0000 Uani . . . . . . . O2 O 0.6702(2) 0.73001(17) 1.37828(14) 0.0302 1.0000 Uani . . . . . . . O3 O 0.56903(19) 0.55523(13) 1.18263(12) 0.0156 1.0000 Uani . . . . . . . O4 O 0.69054(19) 0.74200(13) 1.18045(12) 0.0165 1.0000 Uani . . . . . . . O5 O 0.49805(19) 0.66617(13) 0.97058(12) 0.0156 1.0000 Uani . . . . . . . O6 O 0.63561(18) 0.53917(13) 1.01111(12) 0.0141 1.0000 Uani . . . . . . . O7 O 0.7332(2) 0.65050(16) 0.87960(14) 0.0225 1.0000 Uani . . . . . . . O8 O 0.4312(2) 0.64688(15) 0.76481(13) 0.0218 1.0000 Uani . . . . . . . N1 N 0.3495(2) 0.65171(17) 1.09379(16) 0.0187 1.0000 Uani . . . . . . . Cl3 Cl 0.60587(10) 1.06060(7) 1.15157(7) 0.0394 1.0000 Uani . . . . . . . Cl2 Cl 0.28445(11) 1.02804(8) 1.06977(7) 0.0519 1.0000 Uani . . . . . . . Cl1 Cl 0.43197(17) 1.05225(11) 1.27847(9) 0.0694 1.0000 Uani . . . . . . . Al1 Al 0.5308(9) 0.5982(9) 0.8542(9) 0.0186 0.4000 Uani . U . . . . . Ga1 Ga 0.5326(2) 0.5985(2) 0.8529(2) 0.0160 0.6000 Uani . U . . . . . Al3 Al 0.7332(4) 0.6870(4) 1.2837(4) 0.0213 0.8000 Uani . U . . . . . Ga3 Ga 0.7171(6) 0.6794(6) 1.2792(6) 0.0214 0.2000 Uani . U . . . . . Al2 Al 0.5372(3) 0.6134(2) 1.08107(19) 0.0235 0.8000 Uani . U . . . . . Ga2 Ga 0.5183(4) 0.5991(3) 1.0685(3) 0.0224 0.2000 Uani . U . . . . . H11 H 0.9797 0.6780 1.4438 0.0297 1.0000 Uiso R . . . . . . H21 H 1.0773 0.8726 1.4825 0.0786 1.0000 Uiso R . . . . . . H22 H 1.2226 0.8449 1.5224 0.0784 1.0000 Uiso R . . . . . . H23 H 1.1782 0.8631 1.4189 0.0784 1.0000 Uiso R . . . . . . H31 H 1.0540 0.5622 1.3427 0.0564 1.0000 Uiso R . . . . . . H32 H 1.2113 0.6550 1.4345 0.0552 1.0000 Uiso R . . . . . . H33 H 1.1598 0.6633 1.3289 0.0558 1.0000 Uiso R . . . . . . H41 H 0.8253 0.8788 1.4805 0.0389 1.0000 Uiso R . . . . . . H51 H 0.5834 0.8982 1.4267 0.0662 1.0000 Uiso R . . . . . . H52 H 0.6421 0.9256 1.5417 0.0663 1.0000 Uiso R . . . . . . H53 H 0.5141 0.8100 1.4691 0.0659 1.0000 Uiso R . . . . . . H61 H 0.8475 0.7461 1.5547 0.0658 1.0000 Uiso R . . . . . . H62 H 0.8112 0.8344 1.6240 0.0656 1.0000 Uiso R . . . . . . H63 H 0.6773 0.7176 1.5492 0.0657 1.0000 Uiso R . . . . . . H71 H 0.7083 0.8692 1.1336 0.0236 1.0000 Uiso R . . . . . . H81 H 0.8779 0.7916 1.0817 0.0478 1.0000 Uiso R . . . . . . H82 H 0.9824 0.8289 1.1981 0.0475 1.0000 Uiso R . . . . . . H83 H 0.9700 0.9217 1.1532 0.0480 1.0000 Uiso R . . . . . . H91 H 0.7508 0.9399 1.3086 0.0422 1.0000 Uiso R . . . . . . H92 H 0.9104 0.9326 1.3357 0.0428 1.0000 Uiso R . . . . . . H93 H 0.8831 1.0172 1.2881 0.0431 1.0000 Uiso R . . . . . . H101 H 0.3580 0.6367 1.2270 0.0399 1.0000 Uiso R . . . . . . H102 H 0.4462 0.7626 1.2387 0.0411 1.0000 Uiso R . . . . . . H103 H 0.2672 0.7090 1.1961 0.0409 1.0000 Uiso R . . . . . . H111 H 0.4456 0.8125 1.1060 0.0259 1.0000 Uiso R . . . . . . H112 H 0.2668 0.7572 1.0430 0.0258 1.0000 Uiso R . . . . . . H121 H 0.4297 0.7851 0.9484 0.0294 1.0000 Uiso R . . . . . . H122 H 0.2915 0.6698 0.9011 0.0284 1.0000 Uiso R . . . . . . H131 H 0.8819 0.4288 0.9984 0.0285 1.0000 Uiso R . . . . . . H132 H 0.8218 0.4891 0.9234 0.0292 1.0000 Uiso R . . . . . . H141 H 0.7953 0.5148 1.1122 0.0266 1.0000 Uiso R . . . . . . H142 H 0.8671 0.6101 1.0752 0.0274 1.0000 Uiso R . . . . . . H151 H 0.7272 0.7216 0.7785 0.0281 1.0000 Uiso R . . . . . . H161 H 0.7102 0.5333 0.7002 0.0694 1.0000 Uiso R . . . . . . H162 H 0.8813 0.5716 0.7735 0.0700 1.0000 Uiso R . . . . . . H163 H 0.8369 0.6229 0.6891 0.0699 1.0000 Uiso R . . . . . . H171 H 0.9471 0.8543 0.9300 0.0655 1.0000 Uiso R . . . . . . H172 H 1.0203 0.7647 0.9195 0.0651 1.0000 Uiso R . . . . . . H173 H 0.9989 0.8211 0.8393 0.0664 1.0000 Uiso R . . . . . . H181 H 0.2378 0.5073 0.6733 0.0328 1.0000 Uiso R . . . . . . H191 H 0.4199 0.5046 0.5982 0.0873 1.0000 Uiso R . . . . . . H192 H 0.4228 0.6184 0.5840 0.0860 1.0000 Uiso R . . . . . . H193 H 0.2732 0.5039 0.5209 0.0866 1.0000 Uiso R . . . . . . H201 H 0.1683 0.6617 0.7045 0.0549 1.0000 Uiso R . . . . . . H202 H 0.2542 0.7061 0.6373 0.0548 1.0000 Uiso R . . . . . . H203 H 0.1048 0.5926 0.5867 0.0548 1.0000 Uiso R . . . . . . H211 H 0.4913 1.1756 1.2020 0.0358 1.0000 Uiso 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 C1 0.0230(12) 0.0275(13) 0.0198(12) 0.0090(10) 0.0012(10) 0.0101(10) C2 0.0438(19) 0.0311(17) 0.046(2) 0.0023(15) -0.0146(16) 0.0075(15) C3 0.0376(16) 0.0474(18) 0.0396(17) 0.0212(14) 0.0193(14) 0.0251(15) C4 0.0414(16) 0.0243(13) 0.0192(13) 0.0012(10) 0.0122(12) 0.0035(12) C5 0.065(2) 0.0378(17) 0.0324(17) 0.0069(14) 0.0256(16) 0.0222(16) C6 0.051(2) 0.049(2) 0.0230(15) 0.0108(14) 0.0145(14) 0.0123(16) C7 0.0224(12) 0.0141(11) 0.0202(12) 0.0081(9) 0.0045(9) 0.0041(9) C8 0.0299(14) 0.0249(14) 0.0383(16) 0.0125(12) 0.0157(12) 0.0054(11) C9 0.0345(15) 0.0146(12) 0.0263(14) 0.0044(10) 0.0057(11) 0.0047(11) C10 0.0334(14) 0.0311(14) 0.0260(13) 0.0115(11) 0.0162(11) 0.0190(12) C11 0.0277(13) 0.0192(12) 0.0249(13) 0.0109(10) 0.0122(10) 0.0147(10) C12 0.0323(14) 0.0279(13) 0.0244(13) 0.0163(11) 0.0136(11) 0.0206(11) C13 0.0188(12) 0.0216(12) 0.0314(14) 0.0096(10) 0.0101(10) 0.0091(10) C14 0.0161(11) 0.0216(12) 0.0231(12) 0.0037(10) 0.0011(9) 0.0083(9) C15 0.0242(12) 0.0269(13) 0.0255(13) 0.0145(11) 0.0132(10) 0.0112(10) C16 0.069(2) 0.047(2) 0.046(2) 0.0202(16) 0.0392(18) 0.0300(18) C17 0.0289(16) 0.0454(19) 0.052(2) 0.0231(16) 0.0151(15) 0.0037(14) C18 0.0313(14) 0.0196(12) 0.0184(12) 0.0083(10) -0.0033(10) 0.0044(11) C19 0.089(3) 0.069(3) 0.0219(16) 0.0107(16) 0.0134(17) 0.055(2) C20 0.0281(15) 0.0432(18) 0.0303(15) 0.0162(13) 0.0002(12) 0.0131(13) C21 0.0393(16) 0.0216(13) 0.0294(14) 0.0094(11) 0.0150(12) 0.0116(12) O1 0.0236(9) 0.0298(10) 0.0180(9) 0.0091(8) 0.0000(7) 0.0092(8) O2 0.0397(11) 0.0265(10) 0.0170(9) 0.0024(8) 0.0095(8) 0.0111(9) O3 0.0185(8) 0.0116(7) 0.0124(7) 0.0047(6) 0.0026(6) 0.0040(6) O4 0.0194(8) 0.0102(7) 0.0140(8) 0.0043(6) 0.0022(6) 0.0030(6) O5 0.0203(8) 0.0140(8) 0.0147(8) 0.0076(6) 0.0058(6) 0.0093(6) O6 0.0128(7) 0.0134(7) 0.0128(7) 0.0037(6) 0.0026(6) 0.0047(6) O7 0.0219(9) 0.0271(9) 0.0206(9) 0.0131(7) 0.0090(7) 0.0090(7) O8 0.0238(9) 0.0191(9) 0.0162(8) 0.0056(7) 0.0016(7) 0.0078(7) N1 0.0217(10) 0.0151(9) 0.0220(10) 0.0083(8) 0.0098(8) 0.0088(8) Cl3 0.0484(5) 0.0299(4) 0.0529(5) 0.0215(3) 0.0232(4) 0.0249(3) Cl2 0.0374(4) 0.0474(5) 0.0446(5) -0.0001(4) 0.0045(4) 0.0109(4) Cl1 0.1045(9) 0.0703(7) 0.0528(6) 0.0366(5) 0.0504(6) 0.0315(7) Al1 0.0199(7) 0.0152(7) 0.0156(7) 0.0047(6) 0.0034(6) 0.0053(6) Ga1 0.0182(2) 0.0138(2) 0.0144(2) 0.0058(2) 0.0044(2) 0.0060(2) Al3 0.0227(7) 0.0168(6) 0.0161(5) 0.0042(5) 0.0023(6) 0.0045(5) Ga3 0.0224(8) 0.0171(7) 0.0164(6) 0.0038(6) 0.0025(6) 0.0048(6) Al2 0.0229(6) 0.0181(6) 0.0181(6) 0.0022(4) 0.0019(4) 0.0038(4) Ga2 0.0221(6) 0.0176(6) 0.0177(6) 0.0026(5) 0.0022(5) 0.0046(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 5.11(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.518(4) yes C1 . C3 . 1.505(4) yes C1 . O1 . 1.408(3) yes C1 . H11 . 0.980 no C2 . H21 . 0.941 no C2 . H22 . 0.966 no C2 . H23 . 0.957 no C3 . H31 . 0.947 no C3 . H32 . 0.968 no C3 . H33 . 0.927 no C4 . C5 . 1.530(4) yes C4 . C6 . 1.507(4) yes C4 . O2 . 1.404(3) yes C4 . H41 . 0.983 no C5 . H51 . 0.945 no C5 . H52 . 0.931 no C5 . H53 . 0.946 no C6 . H61 . 0.963 no C6 . H62 . 0.944 no C6 . H63 . 0.946 no C7 . C8 . 1.523(4) yes C7 . C9 . 1.514(3) yes C7 . O4 . 1.455(3) yes C7 . H71 . 0.964 no C8 . H81 . 0.978 no C8 . H82 . 0.960 no C8 . H83 . 0.953 no C9 . H91 . 0.962 no C9 . H92 . 0.937 no C9 . H93 . 0.945 no C10 . N1 . 1.486(3) yes C10 . H101 . 0.955 no C10 . H102 . 0.936 no C10 . H103 . 0.942 no C11 . C12 . 1.507(3) yes C11 . N1 . 1.486(3) yes C11 . H111 . 0.934 no C11 . H112 . 0.946 no C12 . O5 . 1.434(3) yes C12 . H121 . 0.932 no C12 . H122 . 0.957 no C13 . N1 2_667 1.490(3) yes C13 . C14 . 1.515(3) yes C13 . H131 . 0.978 no C13 . H132 . 0.965 no C14 . O6 . 1.423(3) yes C14 . H141 . 0.973 no C14 . H142 . 0.955 no C15 . C16 . 1.516(4) yes C15 . C17 . 1.517(3) yes C15 . O7 . 1.419(3) yes C15 . H151 . 0.960 no C16 . H161 . 0.956 no C16 . H162 . 0.972 no C16 . H163 . 0.951 no C17 . H171 . 0.967 no C17 . H172 . 0.958 no C17 . H173 . 0.958 no C18 . C19 . 1.501(4) yes C18 . C20 . 1.518(4) yes C18 . O8 . 1.421(3) yes C18 . H181 . 0.981 no C19 . H191 . 0.961 no C19 . H192 . 0.966 no C19 . H193 . 0.946 no C20 . H201 . 0.966 no C20 . H202 . 0.963 no C20 . H203 . 0.954 no C21 . Cl3 . 1.762(3) yes C21 . Cl2 . 1.749(3) yes C21 . Cl1 . 1.750(3) yes C21 . H211 . 0.950 no O1 . Al3 . 1.658(5) yes O1 . Ga3 . 1.774(7) yes O2 . Al3 . 1.717(6) yes O2 . Ga3 . 1.692(9) yes O3 . Ga1 2_667 1.828(3) yes O3 . Al1 2_667 1.819(11) yes O3 . Al3 . 1.846(4) yes O3 . Ga3 . 1.724(5) yes O3 . Al2 . 1.850(4) yes O3 . Ga2 . 1.905(5) yes O4 . Al3 . 1.851(6) yes O4 . Ga3 . 1.852(10) yes O4 . Ga2 . 1.994(3) yes O5 . Al1 . 1.884(13) yes O5 . Ga1 . 1.909(3) yes O5 . Al2 . 1.922(4) yes O5 . Ga2 . 1.880(5) yes O6 . Al2 2_667 1.990(2) yes O6 . Ga2 2_667 1.786(3) yes O6 . Al1 . 2.662(14) yes O6 . Al2 . 1.892(4) yes O6 . Ga2 . 1.852(5) yes O7 . Al1 . 1.771(9) yes O7 . Ga1 . 1.750(3) yes O8 . Al1 . 1.785(13) yes O8 . Ga1 . 1.778(4) yes N1 . Al2 . 2.091(4) yes N1 . Ga2 . 2.065(5) yes Al1 . Al2 2_667 3.146(14) yes Al1 . Ga2 2_667 3.086(15) yes Al1 . Al2 . 3.283(14) yes Al1 . Ga2 . 3.198(15) yes Ga1 . Ga2 2_667 3.102(6) yes Al3 . Ga2 . 2.926(7) yes Ga3 . Al2 . 2.674(9) yes Ga3 . Ga2 . 2.843(7) yes Al2 . Ga2 2_667 2.873(2) yes Al2 . Al2 2_667 3.037(5) yes Ga2 . Ga2 2_667 2.715(8) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . C3 . 111.3(2) yes C2 . C1 . O1 . 110.4(2) yes C3 . C1 . O1 . 108.5(2) yes C2 . C1 . H11 . 109.5 no C3 . C1 . H11 . 109.5 no O1 . C1 . H11 . 107.6 no C1 . C2 . H21 . 109.0 no C1 . C2 . H22 . 110.6 no H21 . C2 . H22 . 110.0 no C1 . C2 . H23 . 108.0 no H21 . C2 . H23 . 110.1 no H22 . C2 . H23 . 109.1 no C1 . C3 . H31 . 108.3 no C1 . C3 . H32 . 111.1 no H31 . C3 . H32 . 111.0 no C1 . C3 . H33 . 108.7 no H31 . C3 . H33 . 109.3 no H32 . C3 . H33 . 108.4 no C5 . C4 . C6 . 111.3(2) yes C5 . C4 . O2 . 108.8(2) yes C6 . C4 . O2 . 109.9(2) yes C5 . C4 . H41 . 109.9 no C6 . C4 . H41 . 109.2 no O2 . C4 . H41 . 107.7 no C4 . C5 . H51 . 112.2 no C4 . C5 . H52 . 110.4 no H51 . C5 . H52 . 108.8 no C4 . C5 . H53 . 109.5 no H51 . C5 . H53 . 109.1 no H52 . C5 . H53 . 106.7 no C4 . C6 . H61 . 109.8 no C4 . C6 . H62 . 112.1 no H61 . C6 . H62 . 108.1 no C4 . C6 . H63 . 107.6 no H61 . C6 . H63 . 109.9 no H62 . C6 . H63 . 109.3 no C8 . C7 . C9 . 112.7(2) yes C8 . C7 . O4 . 110.0(2) yes C9 . C7 . O4 . 109.00(19) yes C8 . C7 . H71 . 110.2 no C9 . C7 . H71 . 107.8 no O4 . C7 . H71 . 107.0 no C7 . C8 . H81 . 112.9 no C7 . C8 . H82 . 109.6 no H81 . C8 . H82 . 108.4 no C7 . C8 . H83 . 107.7 no H81 . C8 . H83 . 108.7 no H82 . C8 . H83 . 109.6 no C7 . C9 . H91 . 111.6 no C7 . C9 . H92 . 110.1 no H91 . C9 . H92 . 107.7 no C7 . C9 . H93 . 110.8 no H91 . C9 . H93 . 108.7 no H92 . C9 . H93 . 107.8 no N1 . C10 . H101 . 108.7 no N1 . C10 . H102 . 108.6 no H101 . C10 . H102 . 111.9 no N1 . C10 . H103 . 108.3 no H101 . C10 . H103 . 110.2 no H102 . C10 . H103 . 108.9 no C12 . C11 . N1 . 110.36(19) yes C12 . C11 . H111 . 108.4 no N1 . C11 . H111 . 108.5 no C12 . C11 . H112 . 109.3 no N1 . C11 . H112 . 109.9 no H111 . C11 . H112 . 110.3 no C11 . C12 . O5 . 108.02(19) yes C11 . C12 . H121 . 109.8 no O5 . C12 . H121 . 109.8 no C11 . C12 . H122 . 110.3 no O5 . C12 . H122 . 112.2 no H121 . C12 . H122 . 106.7 no N1 2_667 C13 . C14 . 112.13(19) yes N1 2_667 C13 . H131 . 108.4 no C14 . C13 . H131 . 110.2 no N1 2_667 C13 . H132 . 106.7 no C14 . C13 . H132 . 107.8 no H131 . C13 . H132 . 111.6 no C13 . C14 . O6 . 107.18(18) yes C13 . C14 . H141 . 111.2 no O6 . C14 . H141 . 111.2 no C13 . C14 . H142 . 108.4 no O6 . C14 . H142 . 110.8 no H141 . C14 . H142 . 108.2 no C16 . C15 . C17 . 111.8(2) yes C16 . C15 . O7 . 110.0(2) yes C17 . C15 . O7 . 108.2(2) yes C16 . C15 . H151 . 109.3 no C17 . C15 . H151 . 108.1 no O7 . C15 . H151 . 109.4 no C15 . C16 . H161 . 112.0 no C15 . C16 . H162 . 110.8 no H161 . C16 . H162 . 106.1 no C15 . C16 . H163 . 111.1 no H161 . C16 . H163 . 105.5 no H162 . C16 . H163 . 111.0 no C15 . C17 . H171 . 112.9 no C15 . C17 . H172 . 108.1 no H171 . C17 . H172 . 108.2 no C15 . C17 . H173 . 109.6 no H171 . C17 . H173 . 109.2 no H172 . C17 . H173 . 108.6 no C19 . C18 . C20 . 111.5(2) yes C19 . C18 . O8 . 110.6(2) yes C20 . C18 . O8 . 108.8(2) yes C19 . C18 . H181 . 110.4 no C20 . C18 . H181 . 105.8 no O8 . C18 . H181 . 109.7 no C18 . C19 . H191 . 110.4 no C18 . C19 . H192 . 108.2 no H191 . C19 . H192 . 109.3 no C18 . C19 . H193 . 111.0 no H191 . C19 . H193 . 108.4 no H192 . C19 . H193 . 109.6 no C18 . C20 . H201 . 109.7 no C18 . C20 . H202 . 108.2 no H201 . C20 . H202 . 110.9 no C18 . C20 . H203 . 110.9 no H201 . C20 . H203 . 109.1 no H202 . C20 . H203 . 108.1 no Cl3 . C21 . Cl2 . 109.44(15) yes Cl3 . C21 . Cl1 . 109.76(17) yes Cl2 . C21 . Cl1 . 110.79(16) yes Cl3 . C21 . H211 . 108.4 no Cl2 . C21 . H211 . 109.1 no Cl1 . C21 . H211 . 109.3 no C1 . O1 . Al3 . 133.1(3) yes C1 . O1 . Ga3 . 133.5(3) yes Al3 . O1 . Ga3 . 2.7(4) yes C4 . O2 . Al3 . 137.7(2) yes C4 . O2 . Ga3 . 142.4(2) yes Al3 . O2 . Ga3 . 4.7(2) yes Ga1 2_667 O3 . Al1 2_667 0.9(5) yes Ga1 2_667 O3 . Al3 . 143.7(2) yes Al1 2_667 O3 . Al3 . 144.0(4) yes Ga1 2_667 O3 . Ga3 . 143.8(3) yes Al1 2_667 O3 . Ga3 . 144.1(5) yes Al3 . O3 . Ga3 . 2.4(4) yes Ga1 2_667 O3 . Al2 . 118.57(14) yes Al1 2_667 O3 . Al2 . 118.1(4) yes Al3 . O3 . Al2 . 96.3(2) yes Ga3 . O3 . Al2 . 96.8(3) yes Ga1 2_667 O3 . Ga2 . 112.40(15) yes Al1 2_667 O3 . Ga2 . 111.9(4) yes Al3 . O3 . Ga2 . 102.6(2) yes Ga3 . O3 . Ga2 . 103.1(4) yes Al2 . O3 . Ga2 . 6.25(14) yes C7 . O4 . Al3 . 127.49(17) yes C7 . O4 . Ga3 . 131.5(2) yes Al3 . O4 . Ga3 . 4.4(2) yes C7 . O4 . Ga2 . 132.7(2) yes Al3 . O4 . Ga2 . 99.05(18) yes Ga3 . O4 . Ga2 . 95.3(2) yes C12 . O5 . Al1 . 118.3(4) yes C12 . O5 . Ga1 . 118.29(16) yes Al1 . O5 . Ga1 . 0.5(4) yes C12 . O5 . Al2 . 117.63(17) yes Al1 . O5 . Al2 . 119.2(4) yes Ga1 . O5 . Al2 . 119.39(16) yes C12 . O5 . Ga2 . 117.5(2) yes Al1 . O5 . Ga2 . 116.3(4) yes Ga1 . O5 . Ga2 . 116.58(19) yes Al2 . O5 . Ga2 . 6.26(13) yes C14 . O6 . Al2 2_667 114.31(16) yes C14 . O6 . Ga2 2_667 113.4(2) yes Al2 2_667 O6 . Ga2 2_667 1.7(2) yes C14 . O6 . Al1 . 127.4(3) yes Al2 2_667 O6 . Al1 . 83.8(2) yes Ga2 2_667 O6 . Al1 . 85.5(3) yes C14 . O6 . Al2 . 127.74(16) yes Al2 2_667 O6 . Al2 . 102.88(12) yes Ga2 2_667 O6 . Al2 . 102.7(2) yes Al1 . O6 . Al2 . 90.6(3) yes C14 . O6 . Ga2 . 133.19(18) yes Al2 2_667 O6 . Ga2 . 96.72(16) yes Ga2 2_667 O6 . Ga2 . 96.55(18) yes Al1 . O6 . Ga2 . 88.3(3) yes Al2 . O6 . Ga2 . 6.37(13) yes C15 . O7 . Al1 . 123.0(5) yes C15 . O7 . Ga1 . 122.36(19) yes Al1 . O7 . Ga1 . 0.7(5) yes C18 . O8 . Al1 . 126.4(3) yes C18 . O8 . Ga1 . 126.46(17) yes Al1 . O8 . Ga1 . 0.9(5) yes C13 2_667 N1 . C10 . 107.65(18) yes C13 2_667 N1 . C11 . 113.48(19) yes C10 . N1 . C11 . 107.58(19) yes C13 2_667 N1 . Al2 . 109.23(16) yes C10 . N1 . Al2 . 115.64(17) yes C11 . N1 . Al2 . 103.39(17) yes C13 2_667 N1 . Ga2 . 103.63(17) yes C10 . N1 . Ga2 . 119.81(19) yes C11 . N1 . Ga2 . 104.9(2) yes Al2 . N1 . Ga2 . 5.80(12) yes Al2 2_667 Al1 . O5 . 83.4(5) yes Al2 2_667 Al1 . Ga2 2_667 3.74(9) yes O5 . Al1 . Ga2 2_667 81.3(5) yes Al2 2_667 Al1 . O3 2_667 31.3(3) yes O5 . Al1 . O3 2_667 105.4(7) yes Ga2 2_667 Al1 . O3 2_667 34.9(3) yes Al2 2_667 Al1 . O8 . 139.1(4) yes O5 . Al1 . O8 . 101.3(6) yes Ga2 2_667 Al1 . O8 . 142.4(4) yes O3 2_667 Al1 . O8 . 111.6(4) yes Al2 2_667 Al1 . O7 . 105.2(5) yes O5 . Al1 . O7 . 110.8(5) yes Ga2 2_667 Al1 . O7 . 103.0(5) yes O3 2_667 Al1 . O7 . 115.9(7) yes O8 . Al1 . O7 . 110.6(7) yes Al2 2_667 Al1 . O6 . 38.97(19) yes O5 . Al1 . O6 . 65.3(4) yes Ga2 2_667 Al1 . O6 . 35.23(18) yes O3 2_667 Al1 . O6 . 69.7(4) yes O8 . Al1 . O6 . 165.7(7) yes Al2 2_667 Al1 . Al2 . 56.3(3) yes O5 . Al1 . Al2 . 30.7(3) yes Ga2 2_667 Al1 . Al2 . 53.5(2) yes O3 2_667 Al1 . Al2 . 84.4(5) yes O8 . Al1 . Al2 . 130.8(6) yes Al2 2_667 Al1 . Ga2 . 53.8(2) yes O5 . Al1 . Ga2 . 31.8(3) yes Ga2 2_667 Al1 . Ga2 . 51.2(3) yes O3 2_667 Al1 . Ga2 . 81.4(5) yes O8 . Al1 . Ga2 . 130.4(6) yes O7 . Al1 . O6 . 80.0(4) yes O7 . Al1 . Al2 . 101.6(4) yes O6 . Al1 . Al2 . 35.20(18) yes O7 . Al1 . Ga2 . 104.4(5) yes O6 . Al1 . Ga2 . 35.4(2) yes Al2 . Al1 . Ga2 . 3.43(9) yes O5 . Ga1 . O3 2_667 104.07(16) yes O5 . Ga1 . O8 . 100.64(16) yes O3 2_667 Ga1 . O8 . 111.60(12) yes O5 . Ga1 . O7 . 110.59(13) yes O3 2_667 Ga1 . O7 . 116.51(18) yes O8 . Ga1 . O7 . 111.94(19) yes O5 . Ga1 . Ga2 2_667 80.51(14) yes O3 2_667 Ga1 . Ga2 2_667 34.59(10) yes O8 . Ga1 . Ga2 2_667 141.81(12) yes O7 . Ga1 . Ga2 2_667 102.91(16) yes O4 . Al3 . O3 . 81.7(2) yes O4 . Al3 . O2 . 115.9(3) yes O3 . Al3 . O2 . 106.4(2) yes O4 . Al3 . O1 . 107.5(3) yes O3 . Al3 . O1 . 117.7(3) yes O2 . Al3 . O1 . 121.2(3) yes O4 . Al3 . Ga2 . 42.28(14) yes O3 . Al3 . Ga2 . 39.44(13) yes O2 . Al3 . Ga2 . 119.5(2) yes O1 . Al3 . Ga2 . 119.2(3) yes O4 . Ga3 . O1 . 102.7(4) yes O4 . Ga3 . O3 . 85.0(3) yes O1 . Ga3 . O3 . 118.1(5) yes O4 . Ga3 . O2 . 117.2(5) yes O1 . Ga3 . O2 . 116.1(4) yes O3 . Ga3 . O2 . 113.4(4) yes O4 . Ga3 . Al2 . 41.63(17) yes O1 . Ga3 . Al2 . 117.8(4) yes O3 . Ga3 . Al2 . 43.38(19) yes O2 . Ga3 . Al2 . 125.3(4) yes O4 . Ga3 . Ga2 . 44.28(17) yes O1 . Ga3 . Ga2 . 118.5(4) yes O3 . Ga3 . Ga2 . 40.7(2) yes O2 . Ga3 . Ga2 . 125.0(3) yes Al2 . Ga3 . Ga2 . 2.66(15) yes Ga3 . Al2 . N1 . 100.2(2) yes Ga3 . Al2 . Ga2 2_667 121.2(2) yes N1 . Al2 . Ga2 2_667 120.52(9) yes Ga3 . Al2 . Al2 2_667 123.0(3) yes N1 . Al2 . Al2 2_667 117.94(13) yes Ga2 2_667 Al2 . Al2 2_667 2.60(13) yes Ga3 . Al2 . O6 2_667 127.0(3) yes N1 . Al2 . O6 2_667 81.78(12) yes Ga2 2_667 Al2 . O6 2_667 39.80(13) yes Al2 2_667 Al2 . O6 2_667 37.41(6) yes Ga3 . Al2 . Al1 2_667 70.2(3) yes N1 . Al2 . Al1 2_667 98.1(2) yes Ga2 2_667 Al2 . Al1 2_667 64.0(2) yes Al2 2_667 Al2 . Al1 2_667 64.1(2) yes O6 2_667 Al2 . Al1 2_667 57.26(18) yes Ga3 . Al2 . O5 . 143.0(2) yes N1 . Al2 . O5 . 82.38(14) yes Ga2 2_667 Al2 . O5 . 86.70(11) yes Al2 2_667 Al2 . O5 . 85.88(14) yes O6 2_667 Al2 . O5 . 89.97(11) yes Ga3 . Al2 . O6 . 103.9(2) yes N1 . Al2 . O6 . 154.48(13) yes Ga2 2_667 Al2 . O6 . 37.35(9) yes Al2 2_667 Al2 . O6 . 39.72(9) yes O6 2_667 Al2 . O6 . 77.12(12) yes Ga3 . Al2 . O3 . 39.80(19) yes N1 . Al2 . O3 . 98.01(17) yes Ga2 2_667 Al2 . O3 . 90.66(10) yes Al2 2_667 Al2 . O3 . 91.44(17) yes O6 2_667 Al2 . O3 . 87.28(14) yes Ga3 . Al2 . Al1 . 145.9(3) yes N1 . Al2 . Al1 . 107.3(2) yes Ga2 2_667 Al2 . Al1 . 59.7(2) yes Al2 2_667 Al2 . Al1 . 59.6(2) yes O6 2_667 Al2 . Al1 . 77.50(18) yes Al1 2_667 Al2 . O5 . 146.5(2) yes Al1 2_667 Al2 . O6 . 82.4(3) yes O5 . Al2 . O6 . 83.41(15) yes Al1 2_667 Al2 . O3 . 30.68(19) yes O5 . Al2 . O3 . 177.13(14) yes O6 . Al2 . O3 . 95.18(17) yes Al1 2_667 Al2 . Al1 . 123.7(3) yes O5 . Al2 . Al1 . 30.1(2) yes O6 . Al2 . Al1 . 54.2(2) yes O3 . Al2 . Al1 . 147.9(3) yes N1 . Ga2 . O4 . 91.72(19) yes N1 . Ga2 . Ga2 2_667 129.2(2) yes O4 . Ga2 . Ga2 2_667 139.1(3) yes N1 . Ga2 . Al2 2_667 126.30(11) yes O4 . Ga2 . Al2 2_667 141.97(17) yes Ga2 2_667 Ga2 . Al2 2_667 2.91(13) yes N1 . Ga2 . O3 . 97.1(2) yes O4 . Ga2 . O3 . 76.62(14) yes Ga2 2_667 Ga2 . O3 . 94.4(3) yes Al2 2_667 Ga2 . O3 . 95.49(14) yes N1 . Ga2 . Al3 . 96.9(2) yes O4 . Ga2 . Al3 . 38.66(12) yes Ga2 2_667 Ga2 . Al3 . 120.9(3) yes Al2 2_667 Ga2 . Al3 . 123.11(19) yes O3 . Ga2 . Al3 . 37.99(14) yes N1 . Ga2 . O5 . 84.1(2) yes O4 . Ga2 . O5 . 93.65(19) yes Ga2 2_667 Ga2 . O5 . 92.3(2) yes Al2 2_667 Ga2 . O5 . 91.54(13) yes O3 . Ga2 . O5 . 170.21(19) yes N1 . Ga2 . Ga3 . 95.6(2) yes O4 . Ga2 . Ga3 . 40.4(2) yes Ga2 2_667 Ga2 . Ga3 . 120.8(3) yes Al2 2_667 Ga2 . Ga3 . 122.96(17) yes O3 . Ga2 . Ga3 . 36.20(17) yes N1 . Ga2 . O6 . 165.3(2) yes O4 . Ga2 . O6 . 99.42(19) yes Ga2 2_667 Ga2 . O6 . 40.81(14) yes Al2 2_667 Ga2 . O6 . 43.48(9) yes O3 . Ga2 . O6 . 94.7(2) yes N1 . Ga2 . O6 2_667 87.57(18) yes O4 . Ga2 . O6 2_667 168.3(3) yes Ga2 2_667 Ga2 . O6 2_667 42.64(10) yes Al2 2_667 Ga2 . O6 2_667 39.99(14) yes O3 . Ga2 . O6 2_667 91.8(2) yes N1 . Ga2 . Al1 2_667 100.6(3) yes O4 . Ga2 . Al1 2_667 109.4(2) yes Ga2 2_667 Ga2 . Al1 2_667 66.5(3) yes Al2 2_667 Ga2 . Al1 2_667 66.7(2) yes O3 . Ga2 . Al1 2_667 33.2(2) yes N1 . Ga2 . Al1 . 111.0(3) yes O4 . Ga2 . Al1 . 108.7(2) yes Ga2 2_667 Ga2 . Al1 . 62.3(3) yes Al2 2_667 Ga2 . Al1 . 62.2(2) yes O3 . Ga2 . Al1 . 150.9(3) yes Al3 . Ga2 . O5 . 132.2(2) yes Al3 . Ga2 . Ga3 . 2.3(2) yes O5 . Ga2 . Ga3 . 134.07(19) yes Al3 . Ga2 . O6 . 97.7(2) yes O5 . Ga2 . O6 . 85.7(2) yes Ga3 . Ga2 . O6 . 99.1(2) yes Al3 . Ga2 . O6 2_667 129.8(3) yes O5 . Ga2 . O6 2_667 97.93(18) yes Ga3 . Ga2 . O6 2_667 128.0(2) yes O6 . Ga2 . O6 2_667 83.45(18) yes Al3 . Ga2 . Al1 2_667 70.8(2) yes O5 . Ga2 . Al1 2_667 156.2(2) yes Ga3 . Ga2 . Al1 2_667 69.2(2) yes O6 . Ga2 . Al1 2_667 84.8(3) yes O6 2_667 Ga2 . Al1 2_667 59.3(2) yes Al3 . Ga2 . Al1 . 138.9(2) yes O5 . Ga2 . Al1 . 31.9(2) yes Ga3 . Ga2 . Al1 . 141.1(2) yes O6 . Ga2 . Al1 . 56.3(3) yes O6 2_667 Ga2 . Al1 . 82.4(2) yes Al1 2_667 Ga2 . Al1 . 128.8(3) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C21 . H211 . O8 2_677 173 0.95 2.11 3.060(4) yes #===END