Electronic Supplementary Material for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Mauro Ghedini' _publ_contact_author_address ; Prof. Mauro Ghedini Department of Chemistry Cubo 14C, Via P. Bucci Universita della Calabria Arcavacata di Rende (CS), 87030 Italy ; _publ_contact_author_phone '0039 0984 492062' _publ_contact_author_fax '0039 0984 492067' _publ_contact_author_email m.ghedini@unical.it _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for publication as a Paper in Dalton Transaction ; _publ_requested_category FA _publ_section_title ; Experimental and Computational Evidences of the Intermolecular Motifs in the Crystal Packing of Luminescent Pentacoordinated Gallium(III) Complexes. ; loop_ _publ_author_name _publ_author_address 'Alessandra Crispini' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; 'Iolinda Aiello' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; 'M.La Deda' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; 'I.De Franco' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; 'Mario Amati' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; 'Francesco Lelj' ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; ; M.Ghedini ; ; Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende, Cosenza Italy ; data_(1) _database_code_depnum_ccdc_archive 'CCDC 607556' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_formula_moiety 'C26 H21 Ga N2 O3' _chemical_formula_sum 'C26 H21 Ga N2 O3' _chemical_formula_weight 479.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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)/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.7355(12) _cell_length_b 10.9021(8) _cell_length_c 13.2088(11) _cell_angle_alpha 90.00 _cell_angle_beta 103.836(3) _cell_angle_gamma 90.00 _cell_volume 2200.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_measurement_reflns_used 6478 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 25.74 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 1.281 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55913 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 30.51 _reflns_number_total 6727 _reflns_number_gt 4990 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.6780P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 6727 _refine_ls_number_parameters 291 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.1052 _refine_ls_wR_factor_gt 0.0932 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.085 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga Ga 0.736490(12) 0.946791(17) 0.422363(16) 0.04439(8) Uani 1 1 d . . . N1 N 0.61381(10) 1.03012(13) 0.39250(12) 0.0436(3) Uani 1 1 d . . . N2 N 0.86570(9) 0.88382(13) 0.45597(12) 0.0434(3) Uani 1 1 d . . . O1 O 0.76085(9) 1.05029(12) 0.54011(12) 0.0509(3) Uani 1 1 d . . . O2 O 0.76385(9) 1.00817(14) 0.30090(11) 0.0557(3) Uani 1 1 d . . . O3 O 0.68374(9) 0.79739(12) 0.43440(12) 0.0568(3) Uani 1 1 d . . . C1 C 0.69211(12) 1.11736(15) 0.55173(14) 0.0450(4) Uani 1 1 d . . . C2 C 0.69452(14) 1.19504(17) 0.63424(16) 0.0539(4) Uani 1 1 d . . . H2 H 0.7467 1.2065 0.6841 0.065 Uiso 1 1 calc R . . C3 C 0.61837(16) 1.2574(2) 0.64361(18) 0.0633(5) Uani 1 1 d . . . H3 H 0.6212 1.3085 0.7007 0.076 Uiso 1 1 calc R . . C4 C 0.54039(15) 1.24515(19) 0.57165(18) 0.0609(5) Uani 1 1 d . . . H4 H 0.4912 1.2874 0.5801 0.073 Uiso 1 1 calc R . . C5 C 0.53502(12) 1.16786(17) 0.48432(16) 0.0501(4) Uani 1 1 d . . . C6 C 0.61146(11) 1.10580(15) 0.47427(14) 0.0428(4) Uani 1 1 d . . . C7 C 0.54130(12) 1.01120(17) 0.31740(15) 0.0478(4) Uani 1 1 d . . . C8 C 0.46206(13) 1.06850(18) 0.32308(18) 0.0559(5) Uani 1 1 d . . . H8 H 0.4117 1.0544 0.2710 0.067 Uiso 1 1 calc R . . C9 C 0.45870(13) 1.14452(18) 0.40441(18) 0.0568(5) Uani 1 1 d . . . H9 H 0.4060 1.1812 0.4074 0.068 Uiso 1 1 calc R . . C10 C 0.54585(16) 0.9281(2) 0.22892(18) 0.0635(5) Uani 1 1 d . . . H10A H 0.5971 0.9472 0.2044 0.095 Uiso 1 1 calc R . . H10B H 0.4946 0.9393 0.1733 0.095 Uiso 1 1 calc R . . H10C H 0.5488 0.8444 0.2522 0.095 Uiso 1 1 calc R . . C11 C 0.84670(12) 0.98965(18) 0.29583(15) 0.0484(4) Uani 1 1 d . . . C12 C 0.88223(16) 1.0339(2) 0.21691(17) 0.0584(5) Uani 1 1 d . . . H12 H 0.8481 1.0808 0.1635 0.070 Uiso 1 1 calc R . . C13 C 0.97057(16) 1.0080(2) 0.21736(19) 0.0657(6) Uani 1 1 d . . . H13 H 0.9934 1.0386 0.1636 0.079 Uiso 1 1 calc R . . C14 C 1.02328(15) 0.9399(2) 0.29365(19) 0.0626(6) Uani 1 1 d . . . H14 H 1.0807 0.9238 0.2910 0.075 Uiso 1 1 calc R . . C15 C 0.99047(12) 0.89384(18) 0.37688(16) 0.0509(4) Uani 1 1 d . . . C16 C 0.90252(12) 0.92066(16) 0.37740(15) 0.0445(4) Uani 1 1 d . . . C17 C 0.91209(12) 0.81892(16) 0.53604(15) 0.0483(4) Uani 1 1 d . . . C18 C 0.99980(13) 0.78672(19) 0.53907(18) 0.0579(5) Uani 1 1 d . . . H18 H 1.0316 0.7399 0.5941 0.069 Uiso 1 1 calc R . . C19 C 1.03800(13) 0.8240(2) 0.46177(18) 0.0605(5) Uani 1 1 d . . . H19 H 1.0959 0.8031 0.4650 0.073 Uiso 1 1 calc R . . C20 C 0.86919(14) 0.7807(2) 0.62107(16) 0.0588(5) Uani 1 1 d . . . H20A H 0.8243 0.8386 0.6256 0.088 Uiso 1 1 calc R . . H20B H 0.9121 0.7782 0.6863 0.088 Uiso 1 1 calc R . . H20C H 0.8437 0.7008 0.6057 0.088 Uiso 1 1 calc R . . C21 C 0.70860(12) 0.68250(17) 0.41748(15) 0.0479(4) Uani 1 1 d . . . C22 C 0.68673(16) 0.5869(2) 0.47690(18) 0.0616(5) Uani 1 1 d . . . H22 H 0.6572 0.6043 0.5284 0.074 Uiso 1 1 calc R . . C23 C 0.7083(2) 0.4666(2) 0.4603(2) 0.0721(7) Uani 1 1 d . . . H23 H 0.6921 0.4036 0.4993 0.087 Uiso 1 1 calc R . . C24 C 0.7542(2) 0.4404(2) 0.3854(2) 0.0788(8) Uani 1 1 d . . . H24 H 0.7702 0.3601 0.3751 0.095 Uiso 1 1 calc R . . C25 C 0.77608(18) 0.5351(2) 0.3258(2) 0.0760(7) Uani 1 1 d . . . H25 H 0.8062 0.5176 0.2748 0.091 Uiso 1 1 calc R . . C26 C 0.75350(14) 0.6552(2) 0.34151(17) 0.0574(5) Uani 1 1 d . . . H26 H 0.7684 0.7178 0.3011 0.069 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga 0.03618(12) 0.04437(12) 0.05554(13) 0.00039(8) 0.01671(8) 0.00419(7) N1 0.0378(7) 0.0412(7) 0.0542(8) 0.0030(6) 0.0156(6) 0.0037(6) N2 0.0366(7) 0.0427(7) 0.0529(8) -0.0023(6) 0.0146(6) 0.0008(6) O1 0.0376(7) 0.0544(7) 0.0606(7) -0.0060(6) 0.0114(5) 0.0072(5) O2 0.0413(7) 0.0684(8) 0.0601(8) 0.0122(7) 0.0172(6) 0.0085(6) O3 0.0458(7) 0.0452(7) 0.0872(10) 0.0013(6) 0.0315(7) 0.0028(5) C1 0.0416(9) 0.0411(8) 0.0555(10) 0.0032(7) 0.0177(7) 0.0025(7) C2 0.0578(12) 0.0484(9) 0.0568(10) -0.0018(8) 0.0162(9) 0.0014(8) C3 0.0755(15) 0.0534(11) 0.0673(13) -0.0080(9) 0.0297(11) 0.0080(10) C4 0.0598(12) 0.0542(11) 0.0777(13) 0.0005(10) 0.0342(11) 0.0156(9) C5 0.0453(10) 0.0434(8) 0.0674(11) 0.0097(8) 0.0246(8) 0.0082(7) C6 0.0389(8) 0.0375(8) 0.0560(9) 0.0061(7) 0.0194(7) 0.0029(6) C7 0.0413(9) 0.0445(9) 0.0586(10) 0.0058(8) 0.0138(8) -0.0002(7) C8 0.0389(10) 0.0577(11) 0.0696(12) 0.0107(9) 0.0098(9) 0.0036(8) C9 0.0396(9) 0.0534(10) 0.0813(13) 0.0115(10) 0.0219(9) 0.0115(8) C10 0.0561(13) 0.0656(13) 0.0662(13) -0.0081(10) 0.0092(10) 0.0004(10) C11 0.0425(10) 0.0501(9) 0.0554(10) -0.0024(8) 0.0172(8) -0.0021(8) C12 0.0572(12) 0.0637(12) 0.0582(11) 0.0012(9) 0.0215(9) -0.0068(9) C13 0.0624(14) 0.0752(14) 0.0691(13) -0.0089(11) 0.0350(11) -0.0196(11) C14 0.0439(11) 0.0725(14) 0.0781(14) -0.0131(11) 0.0282(10) -0.0113(9) C15 0.0366(9) 0.0523(10) 0.0673(12) -0.0126(9) 0.0188(8) -0.0061(7) C16 0.0355(8) 0.0440(8) 0.0561(10) -0.0066(7) 0.0152(7) -0.0041(7) C17 0.0422(9) 0.0437(9) 0.0584(10) -0.0025(7) 0.0109(8) 0.0025(7) C18 0.0416(10) 0.0569(11) 0.0716(12) 0.0001(9) 0.0063(9) 0.0058(8) C19 0.0341(9) 0.0634(12) 0.0836(14) -0.0102(10) 0.0133(9) 0.0018(8) C20 0.0581(12) 0.0584(11) 0.0597(11) 0.0082(9) 0.0138(9) 0.0024(9) C21 0.0364(8) 0.0472(9) 0.0605(10) -0.0023(8) 0.0124(7) -0.0019(7) C22 0.0640(14) 0.0602(11) 0.0647(12) 0.0036(10) 0.0236(10) -0.0007(10) C23 0.0865(19) 0.0539(12) 0.0729(15) 0.0131(10) 0.0133(13) -0.0016(11) C24 0.0862(19) 0.0534(13) 0.0934(19) -0.0124(12) 0.0145(15) 0.0126(12) C25 0.0700(16) 0.0706(15) 0.0959(18) -0.0242(13) 0.0362(14) 0.0004(12) C26 0.0528(11) 0.0585(11) 0.0648(12) -0.0071(9) 0.0220(9) -0.0067(9) _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 Ga O3 1.8521(13) . ? Ga O2 1.8808(14) . ? Ga O1 1.8852(14) . ? Ga N1 2.0841(15) . ? Ga N2 2.0906(14) . ? N1 C7 1.337(2) . ? N1 C6 1.367(2) . ? N2 C17 1.335(2) . ? N2 C16 1.364(2) . ? O1 C1 1.345(2) . ? O2 C11 1.337(2) . ? O3 C21 1.347(2) . ? C1 C2 1.373(3) . ? C1 C6 1.433(3) . ? C2 C3 1.408(3) . ? C3 C4 1.367(3) . ? C4 C5 1.415(3) . ? C5 C6 1.414(2) . ? C5 C9 1.419(3) . ? C7 C8 1.413(3) . ? C7 C10 1.494(3) . ? C8 C9 1.368(3) . ? C11 C12 1.382(3) . ? C11 C16 1.430(3) . ? C12 C13 1.417(3) . ? C13 C14 1.362(3) . ? C14 C15 1.414(3) . ? C15 C19 1.413(3) . ? C15 C16 1.416(3) . ? C17 C18 1.415(3) . ? C17 C20 1.501(3) . ? C18 C19 1.365(3) . ? C21 C26 1.391(3) . ? C21 C22 1.396(3) . ? C22 C23 1.386(3) . ? C23 C24 1.387(5) . ? C24 C25 1.391(4) . ? C25 C26 1.385(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Ga O2 125.79(7) . . ? O3 Ga O1 117.54(7) . . ? O2 Ga O1 116.61(7) . . ? O3 Ga N1 89.18(6) . . ? O2 Ga N1 94.25(6) . . ? O1 Ga N1 83.78(6) . . ? O3 Ga N2 97.24(6) . . ? O2 Ga N2 83.60(6) . . ? O1 Ga N2 91.48(6) . . ? N1 Ga N2 173.28(6) . . ? C7 N1 C6 120.01(16) . . ? C7 N1 Ga 131.35(13) . . ? C6 N1 Ga 108.21(11) . . ? C17 N2 C16 120.49(15) . . ? C17 N2 Ga 131.45(13) . . ? C16 N2 Ga 108.07(11) . . ? C1 O1 Ga 114.16(12) . . ? C11 O2 Ga 114.46(12) . . ? C21 O3 Ga 130.53(12) . . ? O1 C1 C2 123.75(18) . . ? O1 C1 C6 118.03(16) . . ? C2 C1 C6 118.21(17) . . ? C1 C2 C3 120.3(2) . . ? C4 C3 C2 122.21(19) . . ? C3 C4 C5 119.57(18) . . ? C6 C5 C4 118.39(19) . . ? C6 C5 C9 115.59(18) . . ? C4 C5 C9 126.01(18) . . ? N1 C6 C5 123.20(17) . . ? N1 C6 C1 115.53(15) . . ? C5 C6 C1 121.27(17) . . ? N1 C7 C8 119.99(18) . . ? N1 C7 C10 118.83(17) . . ? C8 C7 C10 121.18(18) . . ? C9 C8 C7 120.67(19) . . ? C8 C9 C5 120.53(18) . . ? O2 C11 C12 124.07(19) . . ? O2 C11 C16 118.19(17) . . ? C12 C11 C16 117.74(18) . . ? C11 C12 C13 120.0(2) . . ? C14 C13 C12 122.3(2) . . ? C13 C14 C15 119.9(2) . . ? C19 C15 C14 125.90(19) . . ? C19 C15 C16 116.11(18) . . ? C14 C15 C16 118.0(2) . . ? N2 C16 C15 122.42(18) . . ? N2 C16 C11 115.58(16) . . ? C15 C16 C11 121.99(18) . . ? N2 C17 C18 119.90(18) . . ? N2 C17 C20 118.78(17) . . ? C18 C17 C20 121.32(18) . . ? C19 C18 C17 120.40(19) . . ? C18 C19 C15 120.66(18) . . ? O3 C21 C26 122.45(18) . . ? O3 C21 C22 118.71(18) . . ? C26 C21 C22 118.82(19) . . ? C23 C22 C21 121.0(2) . . ? C22 C23 C24 119.7(2) . . ? C23 C24 C25 119.6(2) . . ? C26 C25 C24 120.6(2) . . ? C25 C26 C21 120.2(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Ga N1 C7 -59.31(17) . . . . ? O2 Ga N1 C7 66.52(17) . . . . ? O1 Ga N1 C7 -177.13(17) . . . . ? N2 Ga N1 C7 137.6(5) . . . . ? O3 Ga N1 C6 112.94(12) . . . . ? O2 Ga N1 C6 -121.23(12) . . . . ? O1 Ga N1 C6 -4.88(11) . . . . ? N2 Ga N1 C6 -50.1(5) . . . . ? O3 Ga N2 C17 -53.13(17) . . . . ? O2 Ga N2 C17 -178.51(17) . . . . ? O1 Ga N2 C17 64.88(16) . . . . ? N1 Ga N2 C17 109.8(5) . . . . ? O3 Ga N2 C16 126.85(12) . . . . ? O2 Ga N2 C16 1.47(12) . . . . ? O1 Ga N2 C16 -115.15(12) . . . . ? N1 Ga N2 C16 -70.2(5) . . . . ? O3 Ga O1 C1 -82.18(13) . . . . ? O2 Ga O1 C1 95.28(13) . . . . ? N1 Ga O1 C1 3.63(12) . . . . ? N2 Ga O1 C1 178.86(12) . . . . ? O3 Ga O2 C11 -97.14(14) . . . . ? O1 Ga O2 C11 85.63(15) . . . . ? N1 Ga O2 C11 170.79(14) . . . . ? N2 Ga O2 C11 -2.81(14) . . . . ? O2 Ga O3 C21 58.13(19) . . . . ? O1 Ga O3 C21 -124.67(17) . . . . ? N1 Ga O3 C21 152.78(18) . . . . ? N2 Ga O3 C21 -29.18(18) . . . . ? Ga O1 C1 C2 177.37(15) . . . . ? Ga O1 C1 C6 -1.8(2) . . . . ? O1 C1 C2 C3 -176.69(18) . . . . ? C6 C1 C2 C3 2.4(3) . . . . ? C1 C2 C3 C4 -1.0(3) . . . . ? C2 C3 C4 C5 -0.1(3) . . . . ? C3 C4 C5 C6 -0.3(3) . . . . ? C3 C4 C5 C9 178.9(2) . . . . ? C7 N1 C6 C5 -0.5(3) . . . . ? Ga N1 C6 C5 -173.76(13) . . . . ? C7 N1 C6 C1 178.50(15) . . . . ? Ga N1 C6 C1 5.21(17) . . . . ? C4 C5 C6 N1 -179.26(17) . . . . ? C9 C5 C6 N1 1.5(3) . . . . ? C4 C5 C6 C1 1.8(3) . . . . ? C9 C5 C6 C1 -177.46(16) . . . . ? O1 C1 C6 N1 -2.7(2) . . . . ? C2 C1 C6 N1 178.09(16) . . . . ? O1 C1 C6 C5 176.28(15) . . . . ? C2 C1 C6 C5 -2.9(3) . . . . ? C6 N1 C7 C8 -0.6(3) . . . . ? Ga N1 C7 C8 170.88(13) . . . . ? C6 N1 C7 C10 179.94(17) . . . . ? Ga N1 C7 C10 -8.6(3) . . . . ? N1 C7 C8 C9 0.6(3) . . . . ? C10 C7 C8 C9 -179.92(19) . . . . ? C7 C8 C9 C5 0.4(3) . . . . ? C6 C5 C9 C8 -1.4(3) . . . . ? C4 C5 C9 C8 179.39(19) . . . . ? Ga O2 C11 C12 -175.70(16) . . . . ? Ga O2 C11 C16 3.7(2) . . . . ? O2 C11 C12 C13 -179.1(2) . . . . ? C16 C11 C12 C13 1.5(3) . . . . ? C11 C12 C13 C14 0.0(3) . . . . ? C12 C13 C14 C15 -0.9(3) . . . . ? C13 C14 C15 C19 -178.9(2) . . . . ? C13 C14 C15 C16 0.1(3) . . . . ? C17 N2 C16 C15 -0.7(3) . . . . ? Ga N2 C16 C15 179.33(14) . . . . ? C17 N2 C16 C11 -179.97(16) . . . . ? Ga N2 C16 C11 0.05(18) . . . . ? C19 C15 C16 N2 1.3(3) . . . . ? C14 C15 C16 N2 -177.79(17) . . . . ? C19 C15 C16 C11 -179.44(18) . . . . ? C14 C15 C16 C11 1.4(3) . . . . ? O2 C11 C16 N2 -2.4(3) . . . . ? C12 C11 C16 N2 177.05(17) . . . . ? O2 C11 C16 C15 178.28(17) . . . . ? C12 C11 C16 C15 -2.2(3) . . . . ? C16 N2 C17 C18 -0.7(3) . . . . ? Ga N2 C17 C18 179.24(14) . . . . ? C16 N2 C17 C20 179.76(16) . . . . ? Ga N2 C17 C20 -0.3(3) . . . . ? N2 C17 C18 C19 1.5(3) . . . . ? C20 C17 C18 C19 -179.03(19) . . . . ? C17 C18 C19 C15 -0.8(3) . . . . ? C14 C15 C19 C18 178.5(2) . . . . ? C16 C15 C19 C18 -0.6(3) . . . . ? Ga O3 C21 C26 -33.0(3) . . . . ? Ga O3 C21 C22 148.46(17) . . . . ? O3 C21 C22 C23 177.9(2) . . . . ? C26 C21 C22 C23 -0.7(3) . . . . ? C21 C22 C23 C24 1.6(4) . . . . ? C22 C23 C24 C25 -1.7(5) . . . . ? C23 C24 C25 C26 0.9(5) . . . . ? C24 C25 C26 C21 0.1(4) . . . . ? O3 C21 C26 C25 -178.7(2) . . . . ? C22 C21 C26 C25 -0.2(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.557 _refine_diff_density_min -0.241 _refine_diff_density_rms 0.055 data_(2) _database_code_depnum_ccdc_archive 'CCDC 607557' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_formula_moiety 'C27 H20 Ga N3 O3' _chemical_formula_sum 'C27 H20 Ga N3 O3' _chemical_formula_weight 504.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.199(2) _cell_length_b 9.670(2) _cell_length_c 15.109(3) _cell_angle_alpha 106.774(4) _cell_angle_beta 91.538(4) _cell_angle_gamma 114.381(3) _cell_volume 1155.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _cell_measurement_reflns_used 5975 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 30.62 _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 516 _exptl_absorpt_coefficient_mu 1.225 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10323 _diffrn_reflns_av_R_equivalents 0.0164 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 24.71 _reflns_number_total 3933 _reflns_number_gt 3628 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.2581P] 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 'H parameters constrained' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3933 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0291 _refine_ls_R_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0798 _refine_ls_wR_factor_gt 0.0762 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.75075(2) 0.87068(2) 0.735982(13) 0.04221(10) Uani 1 1 d . . . N1 N 0.81776(19) 0.83340(18) 0.85673(11) 0.0401(3) Uani 1 1 d . . . N2 N 0.6779(2) 0.8741(2) 0.60478(12) 0.0485(4) Uani 1 1 d . . . N3 N 0.2789(5) 1.4196(5) 0.8313(3) 0.1475(16) Uani 1 1 d . . . O1 O 0.92969(17) 0.83897(18) 0.69770(10) 0.0508(3) Uani 1 1 d . . . O2 O 0.78748(17) 1.07971(17) 0.80012(10) 0.0520(3) Uani 1 1 d . . . O3 O 0.54891(17) 0.69317(17) 0.71004(9) 0.0483(3) Uani 1 1 d . . . C1 C 0.9958(2) 0.7897(2) 0.75486(14) 0.0448(4) Uani 1 1 d . . . C2 C 1.1123(3) 0.7367(3) 0.73399(17) 0.0550(5) Uani 1 1 d . . . H2 H 1.1469 0.7304 0.6763 0.066 Uiso 1 1 calc R . . C3 C 1.1795(3) 0.6920(3) 0.79909(18) 0.0603(6) Uani 1 1 d . . . H3 H 1.2575 0.6557 0.7832 0.072 Uiso 1 1 calc R . . C4 C 1.1341(3) 0.7001(3) 0.88467(18) 0.0590(6) Uani 1 1 d . . . H4 H 1.1826 0.6722 0.9270 0.071 Uiso 1 1 calc R . . C5 C 1.0129(2) 0.7511(2) 0.90874(14) 0.0479(5) Uani 1 1 d . . . C6 C 0.9429(2) 0.7921(2) 0.84253(13) 0.0422(4) Uani 1 1 d . . . C7 C 0.7594(2) 0.8388(2) 0.93671(14) 0.0457(4) Uani 1 1 d . . . C8 C 0.8302(3) 0.8071(3) 1.00741(15) 0.0548(5) Uani 1 1 d . . . H8 H 0.7922 0.8160 1.0642 0.066 Uiso 1 1 calc R . . C9 C 0.9529(3) 0.7639(3) 0.99434(15) 0.0572(6) Uani 1 1 d . . . H9 H 0.9976 0.7427 1.0418 0.069 Uiso 1 1 calc R . . C10 C 0.6187(3) 0.8779(3) 0.94895(16) 0.0593(6) Uani 1 1 d . . . H10A H 0.5806 0.8626 1.0055 0.071 Uiso 1 1 calc R . . H10B H 0.5334 0.8085 0.8964 0.071 Uiso 1 1 calc R . . H10C H 0.6518 0.9878 0.9528 0.071 Uiso 1 1 calc R . . C11 C 0.4636(2) 0.6499(2) 0.62511(13) 0.0462(5) Uani 1 1 d . . . C12 C 0.3165(3) 0.5184(3) 0.59070(17) 0.0594(6) Uani 1 1 d . . . H12 H 0.2717 0.4522 0.6264 0.071 Uiso 1 1 calc R . . C13 C 0.2330(3) 0.4830(3) 0.50197(18) 0.0735(7) Uani 1 1 d . . . H13 H 0.1335 0.3929 0.4798 0.088 Uiso 1 1 calc R . . C14 C 0.2936(3) 0.5766(4) 0.44771(18) 0.0752(8) Uani 1 1 d . . . H14 H 0.2347 0.5516 0.3896 0.090 Uiso 1 1 calc R . . C15 C 0.4452(3) 0.7116(3) 0.47910(15) 0.0614(6) Uani 1 1 d . . . C16 C 0.5299(3) 0.7472(3) 0.56823(13) 0.0484(5) Uani 1 1 d . . . C17 C 0.7505(3) 0.9716(3) 0.55664(17) 0.0631(6) Uani 1 1 d . . . C18 C 0.6712(4) 0.9424(4) 0.46676(19) 0.0798(8) Uani 1 1 d . . . H18 H 0.7212 1.0100 0.4326 0.096 Uiso 1 1 calc R . . C19 C 0.5232(4) 0.8168(4) 0.43001(18) 0.0794(8) Uani 1 1 d . . . H19 H 0.4728 0.8003 0.3712 0.095 Uiso 1 1 calc R . . C20 C 0.9115(4) 1.1099(4) 0.5997(2) 0.0849(8) Uani 1 1 d . . . H20B H 0.9830 1.0724 0.6210 0.102 Uiso 1 1 calc R . . H20A H 0.8995 1.1869 0.6519 0.102 Uiso 1 1 calc R . . H20C H 0.9560 1.1598 0.5540 0.102 Uiso 1 1 calc R . . C21 C 0.6841(3) 1.1439(2) 0.80073(13) 0.0469(5) Uani 1 1 d . . . C22 C 0.5166(3) 1.0534(2) 0.78152(14) 0.0472(5) Uani 1 1 d . . . H22 H 0.4731 0.9419 0.7635 0.048(6) Uiso 1 1 calc R . . C23 C 0.4138(3) 1.1263(3) 0.78877(16) 0.0534(5) Uani 1 1 d . . . H23 H 0.3023 1.0638 0.7765 0.064 Uiso 1 1 calc R . . C24 C 0.4764(3) 1.2918(3) 0.81416(17) 0.0620(6) Uani 1 1 d . . . C25 C 0.6423(4) 1.3824(3) 0.8310(2) 0.0733(7) Uani 1 1 d . . . H25 H 0.6847 1.4936 0.8469 0.088 Uiso 1 1 calc R . . C26 C 0.7468(3) 1.3112(3) 0.82484(18) 0.0660(6) Uani 1 1 d . . . H26 H 0.8582 1.3743 0.8367 0.079 Uiso 1 1 calc R . . C27 C 0.3682(4) 1.3650(4) 0.8222(3) 0.0912(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.04020(15) 0.04672(15) 0.04078(14) 0.01237(10) 0.00445(9) 0.02159(11) N1 0.0377(8) 0.0412(8) 0.0391(8) 0.0086(7) 0.0021(6) 0.0185(7) N2 0.0519(10) 0.0573(10) 0.0428(9) 0.0180(8) 0.0101(8) 0.0289(9) N3 0.187(4) 0.154(3) 0.228(4) 0.132(3) 0.123(3) 0.142(3) O1 0.0494(8) 0.0637(9) 0.0470(8) 0.0191(7) 0.0129(6) 0.0313(7) O2 0.0494(8) 0.0456(8) 0.0555(8) 0.0092(6) -0.0027(6) 0.0214(7) O3 0.0475(8) 0.0503(8) 0.0427(7) 0.0137(6) 0.0026(6) 0.0189(6) C1 0.0367(10) 0.0420(10) 0.0504(11) 0.0084(9) 0.0032(8) 0.0171(8) C2 0.0433(11) 0.0560(13) 0.0637(13) 0.0130(10) 0.0109(10) 0.0244(10) C3 0.0440(12) 0.0579(13) 0.0824(16) 0.0170(12) 0.0083(11) 0.0297(10) C4 0.0470(12) 0.0572(13) 0.0743(15) 0.0185(11) -0.0046(11) 0.0272(11) C5 0.0417(11) 0.0428(10) 0.0522(11) 0.0105(9) -0.0047(9) 0.0164(9) C6 0.0367(10) 0.0364(9) 0.0467(10) 0.0067(8) -0.0011(8) 0.0150(8) C7 0.0462(11) 0.0450(11) 0.0403(10) 0.0091(8) 0.0046(8) 0.0181(9) C8 0.0602(14) 0.0610(13) 0.0422(11) 0.0149(10) 0.0053(10) 0.0270(11) C9 0.0598(14) 0.0585(13) 0.0515(12) 0.0177(10) -0.0066(10) 0.0256(11) C10 0.0594(14) 0.0777(16) 0.0512(12) 0.0199(11) 0.0162(10) 0.0402(12) C11 0.0463(11) 0.0495(11) 0.0423(10) 0.0052(9) 0.0041(9) 0.0275(9) C12 0.0537(13) 0.0544(13) 0.0574(13) 0.0041(10) 0.0006(10) 0.0218(11) C13 0.0587(15) 0.0719(17) 0.0633(15) -0.0042(13) -0.0089(12) 0.0226(13) C14 0.0671(17) 0.092(2) 0.0491(13) -0.0040(13) -0.0149(12) 0.0384(15) C15 0.0682(15) 0.0841(17) 0.0414(11) 0.0130(11) 0.0062(10) 0.0475(14) C16 0.0512(12) 0.0586(12) 0.0383(10) 0.0058(9) 0.0042(9) 0.0338(10) C17 0.0673(15) 0.0762(16) 0.0591(13) 0.0322(12) 0.0191(11) 0.0367(13) C18 0.095(2) 0.105(2) 0.0604(15) 0.0472(16) 0.0266(15) 0.0506(19) C19 0.091(2) 0.115(2) 0.0467(13) 0.0284(14) 0.0079(13) 0.0575(19) C20 0.0811(19) 0.089(2) 0.0873(19) 0.0498(17) 0.0254(16) 0.0254(16) C21 0.0577(12) 0.0408(10) 0.0405(10) 0.0105(8) 0.0023(9) 0.0223(9) C22 0.0555(12) 0.0381(10) 0.0506(11) 0.0147(9) 0.0099(9) 0.0228(9) C23 0.0583(13) 0.0542(12) 0.0599(13) 0.0271(10) 0.0213(10) 0.0301(11) C24 0.0866(18) 0.0560(13) 0.0669(14) 0.0314(11) 0.0302(13) 0.0448(13) C25 0.093(2) 0.0387(12) 0.0863(18) 0.0182(12) 0.0121(15) 0.0292(13) C26 0.0648(15) 0.0428(12) 0.0756(16) 0.0108(11) 0.0003(12) 0.0164(11) C27 0.125(3) 0.084(2) 0.123(3) 0.0667(19) 0.064(2) 0.076(2) _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 O2 1.8511(14) . ? Ga1 O3 1.8678(15) . ? Ga1 O1 1.8718(14) . ? Ga1 N1 2.0836(16) . ? Ga1 N2 2.0888(17) . ? N1 C7 1.332(3) . ? N1 C6 1.368(2) . ? N2 C17 1.329(3) . ? N2 C16 1.362(3) . ? N3 C27 1.138(4) . ? O1 C1 1.338(2) . ? O2 C21 1.332(2) . ? O3 C11 1.343(2) . ? C1 C2 1.375(3) . ? C1 C6 1.421(3) . ? C2 C3 1.403(3) . ? C3 C4 1.360(4) . ? C4 C5 1.411(3) . ? C5 C6 1.407(3) . ? C5 C9 1.412(3) . ? C7 C8 1.405(3) . ? C7 C10 1.492(3) . ? C8 C9 1.357(3) . ? C11 C12 1.371(3) . ? C11 C16 1.420(3) . ? C12 C13 1.402(3) . ? C13 C14 1.356(4) . ? C14 C15 1.406(4) . ? C15 C19 1.400(4) . ? C15 C16 1.412(3) . ? C17 C18 1.418(4) . ? C17 C20 1.489(4) . ? C18 C19 1.357(4) . ? C21 C22 1.393(3) . ? C21 C26 1.400(3) . ? C22 C23 1.383(3) . ? C23 C24 1.383(3) . ? C24 C25 1.381(4) . ? C24 C27 1.430(4) . ? C25 C26 1.386(4) . ? 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 O2 Ga1 O3 123.88(7) . . ? O2 Ga1 O1 116.93(7) . . ? O3 Ga1 O1 119.18(7) . . ? O2 Ga1 N1 93.16(6) . . ? O3 Ga1 N1 91.77(6) . . ? O1 Ga1 N1 83.77(6) . . ? O2 Ga1 N2 95.11(7) . . ? O3 Ga1 N2 83.66(7) . . ? O1 Ga1 N2 92.43(6) . . ? N1 Ga1 N2 171.73(6) . . ? C7 N1 C6 119.94(17) . . ? C7 N1 Ga1 132.27(13) . . ? C6 N1 Ga1 107.76(12) . . ? C17 N2 C16 120.56(19) . . ? C17 N2 Ga1 131.68(17) . . ? C16 N2 Ga1 107.75(13) . . ? C1 O1 Ga1 113.93(12) . . ? C21 O2 Ga1 127.31(13) . . ? C11 O3 Ga1 114.66(13) . . ? O1 C1 C2 124.0(2) . . ? O1 C1 C6 118.30(17) . . ? C2 C1 C6 117.75(19) . . ? C1 C2 C3 120.5(2) . . ? C4 C3 C2 122.1(2) . . ? C3 C4 C5 119.5(2) . . ? C6 C5 C4 118.3(2) . . ? C6 C5 C9 116.00(19) . . ? C4 C5 C9 125.7(2) . . ? N1 C6 C5 122.81(18) . . ? N1 C6 C1 115.43(17) . . ? C5 C6 C1 121.74(18) . . ? N1 C7 C8 119.73(19) . . ? N1 C7 C10 118.88(18) . . ? C8 C7 C10 121.39(19) . . ? C9 C8 C7 121.3(2) . . ? C8 C9 C5 120.1(2) . . ? O3 C11 C12 123.8(2) . . ? O3 C11 C16 117.77(18) . . ? C12 C11 C16 118.41(19) . . ? C11 C12 C13 120.5(2) . . ? C14 C13 C12 121.7(2) . . ? C13 C14 C15 120.1(2) . . ? C19 C15 C14 126.2(2) . . ? C19 C15 C16 115.5(2) . . ? C14 C15 C16 118.3(2) . . ? N2 C16 C15 123.0(2) . . ? N2 C16 C11 116.04(17) . . ? C15 C16 C11 121.0(2) . . ? N2 C17 C18 119.1(2) . . ? N2 C17 C20 118.8(2) . . ? C18 C17 C20 122.1(2) . . ? C19 C18 C17 120.8(3) . . ? C18 C19 C15 121.1(2) . . ? O2 C21 C22 123.27(18) . . ? O2 C21 C26 118.3(2) . . ? C22 C21 C26 118.4(2) . . ? C23 C22 C21 121.21(19) . . ? C22 C23 C24 120.2(2) . . ? C25 C24 C23 119.1(2) . . ? C25 C24 C27 121.6(2) . . ? C23 C24 C27 119.4(3) . . ? C24 C25 C26 121.4(2) . . ? C25 C26 C21 119.7(2) . . ? N3 C27 C24 177.0(3) . . ? 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 O2 Ga1 N1 C7 60.00(18) . . . . ? O3 Ga1 N1 C7 -64.07(18) . . . . ? O1 Ga1 N1 C7 176.76(19) . . . . ? N2 Ga1 N1 C7 -120.3(4) . . . . ? O2 Ga1 N1 C6 -122.07(12) . . . . ? O3 Ga1 N1 C6 113.85(12) . . . . ? O1 Ga1 N1 C6 -5.31(12) . . . . ? N2 Ga1 N1 C6 57.6(5) . . . . ? O2 Ga1 N2 C17 55.6(2) . . . . ? O3 Ga1 N2 C17 179.2(2) . . . . ? O1 Ga1 N2 C17 -61.7(2) . . . . ? N1 Ga1 N2 C17 -124.1(4) . . . . ? O2 Ga1 N2 C16 -125.64(13) . . . . ? O3 Ga1 N2 C16 -2.05(13) . . . . ? O1 Ga1 N2 C16 117.05(13) . . . . ? N1 Ga1 N2 C16 54.7(5) . . . . ? O2 Ga1 O1 C1 98.57(14) . . . . ? O3 Ga1 O1 C1 -80.36(14) . . . . ? N1 Ga1 O1 C1 8.19(13) . . . . ? N2 Ga1 O1 C1 -164.45(14) . . . . ? O3 Ga1 O2 C21 -31.23(19) . . . . ? O1 Ga1 O2 C21 149.90(15) . . . . ? N1 Ga1 O2 C21 -125.49(16) . . . . ? N2 Ga1 O2 C21 54.56(17) . . . . ? O2 Ga1 O3 C11 95.05(14) . . . . ? O1 Ga1 O3 C11 -86.10(14) . . . . ? N1 Ga1 O3 C11 -169.95(13) . . . . ? N2 Ga1 O3 C11 3.14(13) . . . . ? Ga1 O1 C1 C2 170.19(16) . . . . ? Ga1 O1 C1 C6 -9.9(2) . . . . ? O1 C1 C2 C3 177.9(2) . . . . ? C6 C1 C2 C3 -2.1(3) . . . . ? C1 C2 C3 C4 -0.5(4) . . . . ? C2 C3 C4 C5 1.6(4) . . . . ? C3 C4 C5 C6 0.0(3) . . . . ? C3 C4 C5 C9 179.4(2) . . . . ? C7 N1 C6 C5 1.3(3) . . . . ? Ga1 N1 C6 C5 -176.97(15) . . . . ? C7 N1 C6 C1 179.87(17) . . . . ? Ga1 N1 C6 C1 1.64(19) . . . . ? C4 C5 C6 N1 175.87(18) . . . . ? C9 C5 C6 N1 -3.6(3) . . . . ? C4 C5 C6 C1 -2.7(3) . . . . ? C9 C5 C6 C1 177.88(19) . . . . ? O1 C1 C6 N1 5.1(3) . . . . ? C2 C1 C6 N1 -174.95(17) . . . . ? O1 C1 C6 C5 -176.27(17) . . . . ? C2 C1 C6 C5 3.7(3) . . . . ? C6 N1 C7 C8 2.1(3) . . . . ? Ga1 N1 C7 C8 179.80(15) . . . . ? C6 N1 C7 C10 -177.65(18) . . . . ? Ga1 N1 C7 C10 0.1(3) . . . . ? N1 C7 C8 C9 -3.0(3) . . . . ? C10 C7 C8 C9 176.8(2) . . . . ? C7 C8 C9 C5 0.5(3) . . . . ? C6 C5 C9 C8 2.6(3) . . . . ? C4 C5 C9 C8 -176.8(2) . . . . ? Ga1 O3 C11 C12 176.64(16) . . . . ? Ga1 O3 C11 C16 -3.8(2) . . . . ? O3 C11 C12 C13 178.6(2) . . . . ? C16 C11 C12 C13 -1.0(3) . . . . ? C11 C12 C13 C14 -0.2(4) . . . . ? C12 C13 C14 C15 1.2(4) . . . . ? C13 C14 C15 C19 178.9(3) . . . . ? C13 C14 C15 C16 -0.9(4) . . . . ? C17 N2 C16 C15 -0.1(3) . . . . ? Ga1 N2 C16 C15 -179.08(16) . . . . ? C17 N2 C16 C11 179.59(19) . . . . ? Ga1 N2 C16 C11 0.7(2) . . . . ? C19 C15 C16 N2 -0.4(3) . . . . ? C14 C15 C16 N2 179.4(2) . . . . ? C19 C15 C16 C11 179.9(2) . . . . ? C14 C15 C16 C11 -0.3(3) . . . . ? O3 C11 C16 N2 1.9(3) . . . . ? C12 C11 C16 N2 -178.47(18) . . . . ? O3 C11 C16 C15 -178.36(18) . . . . ? C12 C11 C16 C15 1.3(3) . . . . ? C16 N2 C17 C18 0.3(3) . . . . ? Ga1 N2 C17 C18 178.99(18) . . . . ? C16 N2 C17 C20 179.3(2) . . . . ? Ga1 N2 C17 C20 -2.0(4) . . . . ? N2 C17 C18 C19 0.0(4) . . . . ? C20 C17 C18 C19 -178.9(3) . . . . ? C17 C18 C19 C15 -0.6(5) . . . . ? C14 C15 C19 C18 -179.0(3) . . . . ? C16 C15 C19 C18 0.8(4) . . . . ? Ga1 O2 C21 C22 24.2(3) . . . . ? Ga1 O2 C21 C26 -157.94(17) . . . . ? O2 C21 C22 C23 175.87(19) . . . . ? C26 C21 C22 C23 -2.0(3) . . . . ? C21 C22 C23 C24 0.9(3) . . . . ? C22 C23 C24 C25 0.7(3) . . . . ? C22 C23 C24 C27 -179.3(2) . . . . ? C23 C24 C25 C26 -1.3(4) . . . . ? C27 C24 C25 C26 178.8(3) . . . . ? C24 C25 C26 C21 0.2(4) . . . . ? O2 C21 C26 C25 -176.5(2) . . . . ? C22 C21 C26 C25 1.4(4) . . . . ? C25 C24 C27 N3 -128(9) . . . . ? C23 C24 C27 N3 53(9) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.344 _refine_diff_density_min -0.219 _refine_diff_density_rms 0.048 data_(3) _database_code_depnum_ccdc_archive 'CCDC 607558' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_formula_moiety 'C26 H20 Ga N3 O5' _chemical_formula_sum 'C26 H20 Ga N3 O5' _chemical_formula_weight 524.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0766(18) _cell_length_b 9.4098(19) _cell_length_c 15.134(3) _cell_angle_alpha 105.23(3) _cell_angle_beta 92.54(3) _cell_angle_gamma 113.09(3) _cell_volume 1131.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 7.66 _cell_measurement_theta_max 14.47 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.539 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 1.261 _exptl_absorpt_correction_type 'psi-scan corrections' _exptl_absorpt_correction_T_min 0.539 _exptl_absorpt_correction_T_max 0.691 _exptl_special_details ; ? ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m/V' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4286 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 25.05 _reflns_number_total 4009 _reflns_number_gt 3043 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4009 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0603 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1124 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga Ga 0.73775(5) 0.86219(5) 0.73705(3) 0.03409(15) Uani 1 1 d . . . O1 O 0.9166(3) 0.8252(3) 0.70007(17) 0.0392(6) Uani 1 1 d . . . O2 O 0.5361(3) 0.6843(3) 0.71345(17) 0.0401(6) Uani 1 1 d . . . O3 O 0.7711(3) 1.0750(3) 0.79695(18) 0.0412(7) Uani 1 1 d . . . O4 O 0.2102(4) 1.2990(4) 0.7886(3) 0.0731(10) Uani 1 1 d . . . O5 O 0.4020(4) 1.5120(4) 0.8825(3) 0.0763(11) Uani 1 1 d . . . N1 N 0.8100(3) 0.8298(3) 0.86002(19) 0.0292(7) Uani 1 1 d . . . N2 N 0.6644(4) 0.8641(4) 0.6056(2) 0.0366(7) Uani 1 1 d . . . N3 N 0.3495(5) 1.3741(5) 0.8296(3) 0.0525(9) Uani 1 1 d . . . C1 C 0.9858(4) 0.7762(5) 0.7592(3) 0.0363(9) Uani 1 1 d . . . C2 C 1.1031(5) 0.7214(5) 0.7394(3) 0.0424(10) Uani 1 1 d . . . H2 H 1.1369 0.7136 0.6818 0.051 Uiso 1 1 calc R . . C3 C 1.1729(5) 0.6766(5) 0.8070(3) 0.0479(11) Uani 1 1 d . . . H3 H 1.2511 0.6374 0.7924 0.057 Uiso 1 1 calc R . . C4 C 1.1301(5) 0.6887(5) 0.8917(3) 0.0458(10) Uani 1 1 d . . . H4 H 1.1812 0.6618 0.9351 0.055 Uiso 1 1 calc R . . C5 C 1.0071(4) 0.7424(4) 0.9147(3) 0.0362(9) Uani 1 1 d . . . C6 C 0.9349(4) 0.7830(4) 0.8467(2) 0.0323(8) Uani 1 1 d . . . C7 C 0.7577(4) 0.8451(4) 0.9405(3) 0.0348(9) Uani 1 1 d . . . C8 C 0.8327(5) 0.8160(5) 1.0130(3) 0.0421(9) Uani 1 1 d . . . H8 H 0.7988 0.8317 1.0705 0.051 Uiso 1 1 calc R . . C9 C 0.9530(5) 0.7659(5) 1.0008(3) 0.0417(10) Uani 1 1 d . . . H9 H 1.0004 0.7468 1.0496 0.050 Uiso 1 1 calc R . . C10 C 0.6206(5) 0.8935(5) 0.9533(3) 0.0439(10) Uani 1 1 d . . . H10A H 0.5815 0.8765 1.0093 0.053 Uiso 1 1 calc R . . H10B H 0.5344 0.8292 0.9013 0.053 Uiso 1 1 calc R . . H10C H 0.6573 1.0061 0.9578 0.053 Uiso 1 1 calc R . . C11 C 0.4516(4) 0.6388(5) 0.6283(2) 0.0346(9) Uani 1 1 d . . . C12 C 0.3049(5) 0.5069(5) 0.5953(3) 0.0458(10) Uani 1 1 d . . . H12 H 0.2596 0.4417 0.6324 0.055 Uiso 1 1 calc R . . C13 C 0.2228(6) 0.4697(6) 0.5057(3) 0.0571(12) Uani 1 1 d . . . H13 H 0.1236 0.3797 0.4846 0.069 Uiso 1 1 calc R . . C14 C 0.2841(6) 0.5613(6) 0.4493(3) 0.0558(12) Uani 1 1 d . . . H14 H 0.2267 0.5344 0.3905 0.067 Uiso 1 1 calc R . . C15 C 0.4349(5) 0.6970(5) 0.4797(3) 0.0446(10) Uani 1 1 d . . . C16 C 0.5176(4) 0.7359(5) 0.5697(2) 0.0366(9) Uani 1 1 d . . . C17 C 0.7376(5) 0.9607(6) 0.5557(3) 0.0487(11) Uani 1 1 d . . . C18 C 0.6606(6) 0.9269(6) 0.4642(3) 0.0612(13) Uani 1 1 d . . . H18 H 0.7114 0.9926 0.4283 0.073 Uiso 1 1 calc R . . C19 C 0.5131(6) 0.7994(6) 0.4283(3) 0.0616(13) Uani 1 1 d . . . H19 H 0.4640 0.7804 0.3686 0.074 Uiso 1 1 calc R . . C20 C 0.8979(6) 1.1000(6) 0.5967(3) 0.0660(14) Uani 1 1 d . . . H20A H 0.9654 1.0657 0.6285 0.079 Uiso 1 1 calc R . . H20B H 0.8824 1.1860 0.6399 0.079 Uiso 1 1 calc R . . H20C H 0.9492 1.1380 0.5482 0.079 Uiso 1 1 calc R . . C21 C 0.6670(5) 1.1408(5) 0.8004(2) 0.0357(9) Uani 1 1 d . . . C22 C 0.7278(5) 1.3108(5) 0.8333(3) 0.0485(11) Uani 1 1 d . . . H22 H 0.8393 1.3735 0.8484 0.058 Uiso 1 1 calc R . . C23 C 0.6233(5) 1.3845(5) 0.8432(3) 0.0492(11) Uani 1 1 d . . . H23 H 0.6644 1.4968 0.8673 0.059 Uiso 1 1 calc R . . C24 C 0.4594(5) 1.2949(5) 0.8182(3) 0.0389(9) Uani 1 1 d . . . C25 C 0.3945(5) 1.1274(5) 0.7825(3) 0.0379(9) Uani 1 1 d . . . H25 H 0.2829 1.0673 0.7642 0.045 Uiso 1 1 calc R . . C26 C 0.4975(4) 1.0510(5) 0.7743(3) 0.0363(9) Uani 1 1 d . . . H26 H 0.4547 0.9385 0.7512 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga 0.0344(2) 0.0358(3) 0.0330(2) 0.00738(18) 0.00235(17) 0.01801(19) O1 0.0435(15) 0.0463(16) 0.0341(14) 0.0107(12) 0.0082(12) 0.0260(13) O2 0.0414(15) 0.0411(16) 0.0331(14) 0.0089(12) 0.0021(12) 0.0143(13) O3 0.0380(15) 0.0344(15) 0.0494(16) 0.0051(12) -0.0027(12) 0.0193(13) O4 0.051(2) 0.070(2) 0.107(3) 0.027(2) 0.000(2) 0.0345(19) O5 0.080(2) 0.045(2) 0.108(3) 0.005(2) 0.010(2) 0.0419(19) N1 0.0293(16) 0.0275(16) 0.0310(16) 0.0066(13) 0.0021(13) 0.0138(13) N2 0.0381(18) 0.043(2) 0.0301(17) 0.0084(15) 0.0042(14) 0.0199(16) N3 0.058(3) 0.051(2) 0.064(2) 0.024(2) 0.012(2) 0.033(2) C1 0.031(2) 0.033(2) 0.037(2) 0.0017(17) 0.0041(16) 0.0118(17) C2 0.037(2) 0.042(2) 0.049(2) 0.0086(19) 0.0120(18) 0.0204(19) C3 0.040(2) 0.045(3) 0.061(3) 0.009(2) 0.003(2) 0.025(2) C4 0.039(2) 0.045(3) 0.059(3) 0.017(2) -0.003(2) 0.023(2) C5 0.031(2) 0.030(2) 0.044(2) 0.0092(17) -0.0046(17) 0.0110(17) C6 0.0288(19) 0.0263(19) 0.037(2) 0.0029(16) -0.0006(16) 0.0114(16) C7 0.035(2) 0.029(2) 0.034(2) 0.0042(16) 0.0024(16) 0.0109(17) C8 0.047(2) 0.044(2) 0.035(2) 0.0134(19) 0.0078(18) 0.017(2) C9 0.044(2) 0.039(2) 0.036(2) 0.0127(18) -0.0042(18) 0.0117(19) C10 0.045(2) 0.048(2) 0.040(2) 0.0063(19) 0.0103(19) 0.025(2) C11 0.034(2) 0.035(2) 0.031(2) 0.0015(17) 0.0021(16) 0.0170(18) C12 0.046(2) 0.041(2) 0.045(2) 0.007(2) 0.0043(19) 0.016(2) C13 0.048(3) 0.049(3) 0.051(3) -0.007(2) -0.007(2) 0.014(2) C14 0.058(3) 0.067(3) 0.033(2) -0.005(2) -0.011(2) 0.031(3) C15 0.049(2) 0.055(3) 0.033(2) 0.006(2) 0.0031(19) 0.030(2) C16 0.035(2) 0.043(2) 0.033(2) 0.0018(18) 0.0016(17) 0.0239(19) C17 0.049(3) 0.060(3) 0.042(2) 0.022(2) 0.010(2) 0.023(2) C18 0.075(4) 0.077(4) 0.042(3) 0.032(3) 0.016(2) 0.032(3) C19 0.066(3) 0.079(4) 0.038(2) 0.015(3) -0.001(2) 0.031(3) C20 0.063(3) 0.065(3) 0.061(3) 0.031(3) 0.013(3) 0.011(3) C21 0.041(2) 0.036(2) 0.033(2) 0.0114(17) 0.0043(17) 0.0185(18) C22 0.036(2) 0.033(2) 0.067(3) 0.007(2) -0.006(2) 0.0101(19) C23 0.048(3) 0.031(2) 0.063(3) 0.006(2) 0.002(2) 0.017(2) C24 0.046(2) 0.036(2) 0.043(2) 0.0179(19) 0.0097(18) 0.0224(19) C25 0.037(2) 0.034(2) 0.041(2) 0.0143(18) 0.0058(17) 0.0113(18) C26 0.041(2) 0.027(2) 0.038(2) 0.0081(17) 0.0060(17) 0.0125(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ga O3 1.863(3) . ? Ga O1 1.868(2) . ? Ga O2 1.872(3) . ? Ga N2 2.077(3) . ? Ga N1 2.081(3) . ? O1 C1 1.343(4) . ? O2 C11 1.340(4) . ? O3 C21 1.314(4) . ? O4 N3 1.218(5) . ? O5 N3 1.220(5) . ? N1 C7 1.319(5) . ? N1 C6 1.374(4) . ? N2 C17 1.330(5) . ? N2 C16 1.362(5) . ? N3 C24 1.452(5) . ? C1 C2 1.366(5) . ? C1 C6 1.416(5) . ? C2 C3 1.417(6) . ? C3 C4 1.345(6) . ? C4 C5 1.417(5) . ? C5 C9 1.406(5) . ? C5 C6 1.406(5) . ? C7 C8 1.407(5) . ? C7 C10 1.488(5) . ? C8 C9 1.352(5) . ? C11 C12 1.372(5) . ? C11 C16 1.424(6) . ? C12 C13 1.404(6) . ? C13 C14 1.354(7) . ? C14 C15 1.407(6) . ? C15 C19 1.395(6) . ? C15 C16 1.408(5) . ? C17 C18 1.420(6) . ? C17 C20 1.489(6) . ? C18 C19 1.364(6) . ? C21 C22 1.406(5) . ? C21 C26 1.409(5) . ? C22 C23 1.370(5) . ? C23 C24 1.366(6) . ? C24 C25 1.386(5) . ? C25 C26 1.378(5) . ? 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 O3 Ga O1 117.85(12) . . ? O3 Ga O2 123.59(12) . . ? O1 Ga O2 118.55(12) . . ? O3 Ga N2 95.23(12) . . ? O1 Ga N2 91.89(12) . . ? O2 Ga N2 83.65(13) . . ? O3 Ga N1 92.37(12) . . ? O1 Ga N1 83.82(11) . . ? O2 Ga N1 92.82(12) . . ? N2 Ga N1 172.35(12) . . ? C1 O1 Ga 114.1(2) . . ? C11 O2 Ga 114.7(2) . . ? C21 O3 Ga 128.8(2) . . ? C7 N1 C6 120.1(3) . . ? C7 N1 Ga 132.3(2) . . ? C6 N1 Ga 107.6(2) . . ? C17 N2 C16 120.5(3) . . ? C17 N2 Ga 131.3(3) . . ? C16 N2 Ga 108.1(3) . . ? O4 N3 O5 123.6(4) . . ? O4 N3 C24 118.9(4) . . ? O5 N3 C24 117.4(4) . . ? O1 C1 C2 123.3(4) . . ? O1 C1 C6 118.0(3) . . ? C2 C1 C6 118.6(4) . . ? C1 C2 C3 119.5(4) . . ? C4 C3 C2 122.3(4) . . ? C3 C4 C5 120.1(4) . . ? C9 C5 C6 115.8(3) . . ? C9 C5 C4 126.6(4) . . ? C6 C5 C4 117.6(4) . . ? N1 C6 C5 122.6(3) . . ? N1 C6 C1 115.6(3) . . ? C5 C6 C1 121.8(3) . . ? N1 C7 C8 119.6(3) . . ? N1 C7 C10 119.5(3) . . ? C8 C7 C10 120.9(4) . . ? C9 C8 C7 121.3(4) . . ? C8 C9 C5 120.4(3) . . ? O2 C11 C12 124.1(4) . . ? O2 C11 C16 117.5(3) . . ? C12 C11 C16 118.4(3) . . ? C11 C12 C13 120.4(4) . . ? C14 C13 C12 121.9(4) . . ? C13 C14 C15 119.9(4) . . ? C19 C15 C14 125.8(4) . . ? C19 C15 C16 115.5(4) . . ? C14 C15 C16 118.7(4) . . ? N2 C16 C15 123.3(4) . . ? N2 C16 C11 115.9(3) . . ? C15 C16 C11 120.8(4) . . ? N2 C17 C18 118.8(4) . . ? N2 C17 C20 119.4(4) . . ? C18 C17 C20 121.8(4) . . ? C19 C18 C17 120.8(4) . . ? C18 C19 C15 121.0(4) . . ? O3 C21 C22 118.1(3) . . ? O3 C21 C26 123.9(3) . . ? C22 C21 C26 118.0(3) . . ? C23 C22 C21 120.2(4) . . ? C24 C23 C22 120.8(4) . . ? C23 C24 C25 120.9(4) . . ? C23 C24 N3 120.3(4) . . ? C25 C24 N3 118.7(4) . . ? C26 C25 C24 119.0(4) . . ? C25 C26 C21 121.0(4) . . ? 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 O3 Ga O1 C1 98.1(3) . . . . ? O2 Ga O1 C1 -81.2(3) . . . . ? N2 Ga O1 C1 -165.0(3) . . . . ? N1 Ga O1 C1 8.6(2) . . . . ? O3 Ga O2 C11 96.1(3) . . . . ? O1 Ga O2 C11 -84.7(3) . . . . ? N2 Ga O2 C11 4.0(2) . . . . ? N1 Ga O2 C11 -169.2(2) . . . . ? O1 Ga O3 C21 153.6(3) . . . . ? O2 Ga O3 C21 -27.2(4) . . . . ? N2 Ga O3 C21 58.7(3) . . . . ? N1 Ga O3 C21 -122.1(3) . . . . ? O3 Ga N1 C7 56.6(3) . . . . ? O1 Ga N1 C7 174.4(3) . . . . ? O2 Ga N1 C7 -67.2(3) . . . . ? N2 Ga N1 C7 -129.5(9) . . . . ? O3 Ga N1 C6 -123.9(2) . . . . ? O1 Ga N1 C6 -6.2(2) . . . . ? O2 Ga N1 C6 112.3(2) . . . . ? N2 Ga N1 C6 50.0(10) . . . . ? O3 Ga N2 C17 56.5(4) . . . . ? O1 Ga N2 C17 -61.7(4) . . . . ? O2 Ga N2 C17 179.8(4) . . . . ? N1 Ga N2 C17 -117.4(9) . . . . ? O3 Ga N2 C16 -126.1(2) . . . . ? O1 Ga N2 C16 115.7(2) . . . . ? O2 Ga N2 C16 -2.8(2) . . . . ? N1 Ga N2 C16 60.0(10) . . . . ? Ga O1 C1 C2 170.7(3) . . . . ? Ga O1 C1 C6 -9.8(4) . . . . ? O1 C1 C2 C3 178.1(4) . . . . ? C6 C1 C2 C3 -1.4(6) . . . . ? C1 C2 C3 C4 -1.3(6) . . . . ? C2 C3 C4 C5 2.3(7) . . . . ? C3 C4 C5 C9 -177.9(4) . . . . ? C3 C4 C5 C6 -0.6(6) . . . . ? C7 N1 C6 C5 3.0(5) . . . . ? Ga N1 C6 C5 -176.6(3) . . . . ? C7 N1 C6 C1 -177.7(3) . . . . ? Ga N1 C6 C1 2.7(4) . . . . ? C9 C5 C6 N1 -5.2(5) . . . . ? C4 C5 C6 N1 177.2(3) . . . . ? C9 C5 C6 C1 175.5(3) . . . . ? C4 C5 C6 C1 -2.1(5) . . . . ? O1 C1 C6 N1 4.2(5) . . . . ? C2 C1 C6 N1 -176.3(3) . . . . ? O1 C1 C6 C5 -176.5(3) . . . . ? C2 C1 C6 C5 3.1(6) . . . . ? C6 N1 C7 C8 1.2(5) . . . . ? Ga N1 C7 C8 -179.4(3) . . . . ? C6 N1 C7 C10 -179.1(3) . . . . ? Ga N1 C7 C10 0.3(5) . . . . ? N1 C7 C8 C9 -2.9(6) . . . . ? C10 C7 C8 C9 177.4(4) . . . . ? C7 C8 C9 C5 0.4(6) . . . . ? C6 C5 C9 C8 3.4(6) . . . . ? C4 C5 C9 C8 -179.2(4) . . . . ? Ga O2 C11 C12 176.7(3) . . . . ? Ga O2 C11 C16 -4.5(4) . . . . ? O2 C11 C12 C13 178.7(4) . . . . ? C16 C11 C12 C13 -0.1(6) . . . . ? C11 C12 C13 C14 0.0(7) . . . . ? C12 C13 C14 C15 0.6(7) . . . . ? C13 C14 C15 C19 178.8(4) . . . . ? C13 C14 C15 C16 -1.1(6) . . . . ? C17 N2 C16 C15 0.2(6) . . . . ? Ga N2 C16 C15 -177.5(3) . . . . ? C17 N2 C16 C11 178.9(3) . . . . ? Ga N2 C16 C11 1.2(4) . . . . ? C19 C15 C16 N2 -0.2(6) . . . . ? C14 C15 C16 N2 179.7(4) . . . . ? C19 C15 C16 C11 -178.9(4) . . . . ? C14 C15 C16 C11 1.0(6) . . . . ? O2 C11 C16 N2 2.0(5) . . . . ? C12 C11 C16 N2 -179.2(3) . . . . ? O2 C11 C16 C15 -179.3(3) . . . . ? C12 C11 C16 C15 -0.4(5) . . . . ? C16 N2 C17 C18 -0.6(6) . . . . ? Ga N2 C17 C18 176.5(3) . . . . ? C16 N2 C17 C20 180.0(4) . . . . ? Ga N2 C17 C20 -3.0(6) . . . . ? N2 C17 C18 C19 1.1(7) . . . . ? C20 C17 C18 C19 -179.5(5) . . . . ? C17 C18 C19 C15 -1.1(7) . . . . ? C14 C15 C19 C18 -179.2(4) . . . . ? C16 C15 C19 C18 0.6(7) . . . . ? Ga O3 C21 C22 -166.9(3) . . . . ? Ga O3 C21 C26 14.0(5) . . . . ? O3 C21 C22 C23 -176.2(4) . . . . ? C26 C21 C22 C23 2.9(6) . . . . ? C21 C22 C23 C24 -2.5(7) . . . . ? C22 C23 C24 C25 0.2(7) . . . . ? C22 C23 C24 N3 179.6(4) . . . . ? O4 N3 C24 C23 163.6(4) . . . . ? O5 N3 C24 C23 -18.5(6) . . . . ? O4 N3 C24 C25 -17.0(6) . . . . ? O5 N3 C24 C25 160.8(4) . . . . ? C23 C24 C25 C26 1.5(6) . . . . ? N3 C24 C25 C26 -177.9(3) . . . . ? C24 C25 C26 C21 -0.9(6) . . . . ? O3 C21 C26 C25 177.9(4) . . . . ? C22 C21 C26 C25 -1.2(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.454 _refine_diff_density_min -0.552 _refine_diff_density_rms 0.073 #====END