# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_publication_text _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Daniela Pucci' _publ_contact_author_address ; Dipartimento di Chimica Universit\'a della Calabria 87030 Arcavacata di Rende (CS) Italy ; _publ_contact_author_email D.PUCCI@UNICAL. _publ_contact_author_phone 390984492888 _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for publication as a Full Paper in 'Chem. Commun. ' ; _publ_requested_category SC _publ_section_title ; The importance of being gallium quinaldinate : a "jellyfish" shaped mesogenic luminophore ; loop_ _publ_author_name _publ_author_address D.Pucci ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; I.Aiello ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; A.Bellusci ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; A.Crispini ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; 'I.De Franco' ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; M.Ghedini ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; ; M.La Deda ; ;Dipartimento di Chimica Universit\`a della Calabria 87030 Arcavacata di Rende (CS) Italy ; data_global _database_code_depnum_ccdc_archive 'CCDC 672320' _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C69 H105 Ga N2 O7' _chemical_formula_sum 'C69 H105 Ga N2 O7' _chemical_formula_weight 1144.27 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 'P 21/c' _symmetry_int_tables_number 14 _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 11.6814(7) _cell_length_b 12.7385(8) _cell_length_c 44.889(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.647(2) _cell_angle_gamma 90.00 _cell_volume 6657.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 6249 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 18.76 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.142 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2480 _exptl_absorpt_coefficient_mu 0.464 _exptl_absorpt_correction_type sphere _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus 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 47267 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_sigmaI/netI 0.0519 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 23.42 _reflns_number_total 9677 _reflns_number_gt 6232 _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^)+(0.0651P)^2^+4.2507P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9677 _refine_ls_number_parameters 714 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1008 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1608 _refine_ls_wR_factor_gt 0.1396 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.008 _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 0.28976(4) 0.31946(4) 0.519321(9) 0.06150(18) Uani 1 1 d . . . O1 O 0.2729(2) 0.4273(2) 0.49128(6) 0.0738(8) Uani 1 1 d . . . O2 O 0.1952(2) 0.2024(2) 0.51606(7) 0.0777(8) Uani 1 1 d . . . O3 O 0.4065(2) 0.3557(2) 0.54850(6) 0.0699(8) Uani 1 1 d . . . O4 O 0.4410(3) 0.1914(3) 0.56281(7) 0.0876(9) Uani 1 1 d . . . O5 O 0.7343(3) 0.5649(3) 0.60041(8) 0.1219(14) Uani 1 1 d . . . O6 O 0.8723(2) 0.4274(3) 0.62729(6) 0.0859(9) Uani 1 1 d . . . O7 O 0.8252(3) 0.2241(3) 0.62656(7) 0.0982(10) Uani 1 1 d . . . N1 N 0.1689(3) 0.4036(4) 0.54042(9) 0.0854(12) Uani 1 1 d . . . N2 N 0.3925(3) 0.2307(3) 0.49298(6) 0.0573(8) Uani 1 1 d . . . C1 C 0.2028(4) 0.5035(4) 0.49813(14) 0.0852(15) Uani 1 1 d . . . C2 C 0.1804(5) 0.5925(5) 0.48045(16) 0.126(2) Uani 1 1 d . . . H2A H 0.2174 0.6020 0.4631 0.151 Uiso 1 1 calc R . . C3 C 0.1023(8) 0.6667(7) 0.4891(3) 0.188(6) Uani 1 1 d . . . H3A H 0.0853 0.7234 0.4764 0.226 Uiso 1 1 calc R . . C4 C 0.0523(9) 0.6615(11) 0.5135(3) 0.192(8) Uani 1 1 d . . . H4A H 0.0052 0.7162 0.5187 0.231 Uiso 1 1 calc R . . C5 C 0.0688(6) 0.5699(8) 0.5331(3) 0.147(4) Uani 1 1 d . . . C6 C 0.1462(4) 0.4929(5) 0.52435(17) 0.0961(19) Uani 1 1 d . . . C7 C 0.1174(5) 0.3844(8) 0.56496(16) 0.132(3) Uani 1 1 d . . . C8 C 0.0394(8) 0.4670(14) 0.5742(3) 0.217(9) Uani 1 1 d . . . H8A H 0.0083 0.4593 0.5925 0.260 Uiso 1 1 calc R . . C9 C 0.0121(12) 0.5475(17) 0.5589(5) 0.285(18) Uani 1 1 d . . . H9A H -0.0455 0.5919 0.5646 0.342 Uiso 1 1 calc R . . C10 C 0.1404(7) 0.2852(8) 0.58095(15) 0.176(4) Uani 1 1 d . . . H10A H 0.2217 0.2767 0.5852 0.264 Uiso 1 1 calc R . . H10B H 0.1107 0.2278 0.5688 0.264 Uiso 1 1 calc R . . H10C H 0.1037 0.2861 0.5993 0.264 Uiso 1 1 calc R . . C11 C 0.2364(4) 0.1218(4) 0.50053(10) 0.0762(13) Uani 1 1 d . . . C12 C 0.1794(6) 0.0281(5) 0.49569(13) 0.114(2) Uani 1 1 d . . . H12A H 0.1092 0.0172 0.5036 0.137 Uiso 1 1 calc R . . C13 C 0.2264(8) -0.0507(6) 0.47892(17) 0.141(3) Uani 1 1 d . . . H13A H 0.1856 -0.1127 0.4754 0.170 Uiso 1 1 calc R . . C14 C 0.3297(8) -0.0396(5) 0.46768(14) 0.125(2) Uani 1 1 d . . . H14A H 0.3600 -0.0945 0.4571 0.150 Uiso 1 1 calc R . . C15 C 0.3911(6) 0.0544(4) 0.47191(10) 0.0843(14) Uani 1 1 d . . . C16 C 0.3418(4) 0.1351(3) 0.48811(9) 0.0638(11) Uani 1 1 d . . . C17 C 0.4918(4) 0.2505(4) 0.48196(9) 0.0707(12) Uani 1 1 d . . . C18 C 0.5454(5) 0.1717(6) 0.46607(11) 0.0964(16) Uani 1 1 d . . . H18A H 0.6160 0.1856 0.4587 0.116 Uiso 1 1 calc R . . C19 C 0.4967(6) 0.0764(6) 0.46130(11) 0.1071(19) Uani 1 1 d . . . H19A H 0.5341 0.0254 0.4509 0.128 Uiso 1 1 calc R . . C20 C 0.5437(4) 0.3547(4) 0.48713(11) 0.0956(16) Uani 1 1 d . . . H20A H 0.4844 0.4070 0.4865 0.143 Uiso 1 1 calc R . . H20B H 0.5948 0.3692 0.4719 0.143 Uiso 1 1 calc R . . H20C H 0.5860 0.3561 0.5064 0.143 Uiso 1 1 calc R . . C21 C 0.4661(3) 0.2842(4) 0.56330(9) 0.0629(11) Uani 1 1 d . . . C22 C 0.5720(3) 0.3237(3) 0.58109(8) 0.0594(10) Uani 1 1 d . . . C23 C 0.5976(4) 0.4290(4) 0.58217(9) 0.0719(12) Uani 1 1 d . . . H23A H 0.5487 0.4770 0.5720 0.086 Uiso 1 1 calc R . . C24 C 0.6971(4) 0.4636(4) 0.59845(9) 0.0770(13) Uani 1 1 d . . . C25 C 0.7700(4) 0.3931(4) 0.61339(9) 0.0684(12) Uani 1 1 d . . . C26 C 0.7445(4) 0.2874(4) 0.61181(9) 0.0668(11) Uani 1 1 d . . . C27 C 0.6446(3) 0.2526(3) 0.59590(9) 0.0661(11) Uani 1 1 d . . . H27A H 0.6269 0.1814 0.5953 0.079 Uiso 1 1 calc R . . C28 C 0.6777(5) 0.6425(4) 0.58302(11) 0.1001(17) Uani 1 1 d . . . H28A H 0.5990 0.6485 0.5882 0.120 Uiso 1 1 calc R . . H28B H 0.6767 0.6239 0.5620 0.120 Uiso 1 1 calc R . . C29 C 0.7387(6) 0.7458(5) 0.58841(14) 0.138(3) Uani 1 1 d . . . H29A H 0.6915 0.8007 0.5788 0.166 Uiso 1 1 calc R . . H29B H 0.8099 0.7436 0.5787 0.166 Uiso 1 1 calc R . . C30 C 0.7677(5) 0.7773(5) 0.6221(2) 0.164(3) Uani 1 1 d . . . H30A H 0.7596 0.8527 0.6239 0.196 Uiso 1 1 calc R . . H30B H 0.7116 0.7449 0.6340 0.196 Uiso 1 1 calc R . . C31 C 0.8894(6) 0.7457(5) 0.63537(16) 0.120(2) Uani 1 1 d . . . H31A H 0.8998 0.6719 0.6309 0.144 Uiso 1 1 calc R . . H31B H 0.9443 0.7844 0.6245 0.144 Uiso 1 1 calc R . . C32 C 0.9219(6) 0.7605(5) 0.6678(2) 0.139(3) Uani 1 1 d . . . H32A H 0.8756 0.7129 0.6786 0.167 Uiso 1 1 calc R . . H32B H 0.9001 0.8313 0.6730 0.167 Uiso 1 1 calc R . . C33 C 1.0439(6) 0.7451(5) 0.67919(16) 0.122(2) Uani 1 1 d . . . H33A H 1.0902 0.7932 0.6685 0.146 Uiso 1 1 calc R . . H33B H 1.0659 0.6745 0.6739 0.146 Uiso 1 1 calc R . . C34 C 1.0757(7) 0.7594(5) 0.71175(19) 0.140(3) Uani 1 1 d . . . H34A H 1.0332 0.7082 0.7224 0.167 Uiso 1 1 calc R . . H34B H 1.0491 0.8283 0.7173 0.167 Uiso 1 1 calc R . . C35 C 1.1996(7) 0.7504(5) 0.72284(17) 0.131(2) Uani 1 1 d . . . H35A H 1.2264 0.6816 0.7173 0.158 Uiso 1 1 calc R . . H35B H 1.2423 0.8019 0.7123 0.158 Uiso 1 1 calc R . . C36 C 1.2295(7) 0.7645(6) 0.75534(19) 0.141(3) Uani 1 1 d . . . H36A H 1.1884 0.7118 0.7659 0.170 Uiso 1 1 calc R . . H36B H 1.2010 0.8326 0.7610 0.170 Uiso 1 1 calc R . . C37 C 1.3547(7) 0.7579(6) 0.76617(17) 0.138(2) Uani 1 1 d . . . H37A H 1.3837 0.6903 0.7603 0.166 Uiso 1 1 calc R . . H37B H 1.3958 0.8115 0.7559 0.166 Uiso 1 1 calc R . . C38 C 1.3821(8) 0.7706(6) 0.7984(2) 0.150(3) Uani 1 1 d . . . H38A H 1.3417 0.7166 0.8086 0.180 Uiso 1 1 calc R . . H38B H 1.3523 0.8379 0.8044 0.180 Uiso 1 1 calc R . . C39 C 1.5052(9) 0.7654(6) 0.80905(16) 0.150(3) Uani 1 1 d . . . H39A H 1.5353 0.6981 0.8032 0.181 Uiso 1 1 calc R . . H39B H 1.5458 0.8196 0.7990 0.181 Uiso 1 1 calc R . . C40 C 1.5294(9) 0.7779(9) 0.8406(2) 0.186(4) Uani 1 1 d . . . H40A H 1.4991 0.8454 0.8462 0.224 Uiso 1 1 calc R . . H40B H 1.4872 0.7243 0.8505 0.224 Uiso 1 1 calc R . . C41 C 1.6388(10) 0.7729(9) 0.8514(2) 0.210(4) Uani 1 1 d . . . H41A H 1.6442 0.7866 0.8725 0.315 Uiso 1 1 calc R . . H41B H 1.6827 0.8244 0.8416 0.315 Uiso 1 1 calc R . . H41C H 1.6686 0.7042 0.8479 0.315 Uiso 1 1 calc R . . C42 C 0.8825(3) 0.4273(4) 0.65914(9) 0.0731(12) Uani 1 1 d . . . H42A H 0.8444 0.3662 0.6666 0.088 Uiso 1 1 calc R . . H42B H 0.8472 0.4898 0.6667 0.088 Uiso 1 1 calc R . . C43 C 1.0083(3) 0.4249(4) 0.66908(9) 0.0728(12) Uani 1 1 d . . . H43A H 1.0457 0.4836 0.6601 0.087 Uiso 1 1 calc R . . H43B H 1.0414 0.3608 0.6618 0.087 Uiso 1 1 calc R . . C44 C 1.0325(3) 0.4303(4) 0.70276(9) 0.0736(12) Uani 1 1 d . . . H44A H 1.0001 0.4948 0.7099 0.088 Uiso 1 1 calc R . . H44B H 0.9938 0.3722 0.7117 0.088 Uiso 1 1 calc R . . C45 C 1.1591(3) 0.4264(4) 0.71331(9) 0.0787(13) Uani 1 1 d . . . H45A H 1.1910 0.3613 0.7064 0.094 Uiso 1 1 calc R . . H45B H 1.1978 0.4837 0.7040 0.094 Uiso 1 1 calc R . . C46 C 1.1851(3) 0.4336(4) 0.74663(9) 0.0777(13) Uani 1 1 d . . . H46A H 1.1471 0.3758 0.7559 0.093 Uiso 1 1 calc R . . H46B H 1.1523 0.4982 0.7536 0.093 Uiso 1 1 calc R . . C47 C 1.3112(3) 0.4311(4) 0.75723(9) 0.0806(13) Uani 1 1 d . . . H47A H 1.3437 0.3659 0.7506 0.097 Uiso 1 1 calc R . . H47B H 1.3494 0.4882 0.7478 0.097 Uiso 1 1 calc R . . C48 C 1.3367(4) 0.4398(4) 0.79049(9) 0.0834(14) Uani 1 1 d . . . H48A H 1.2997 0.3819 0.7999 0.100 Uiso 1 1 calc R . . H48B H 1.3026 0.5042 0.7972 0.100 Uiso 1 1 calc R . . C49 C 1.4623(4) 0.4396(4) 0.80119(9) 0.0849(14) Uani 1 1 d . . . H49A H 1.4995 0.4973 0.7917 0.102 Uiso 1 1 calc R . . H49B H 1.4964 0.3750 0.7946 0.102 Uiso 1 1 calc R . . C50 C 1.4876(4) 0.4490(4) 0.83474(9) 0.0883(14) Uani 1 1 d . . . H50A H 1.4514 0.5123 0.8415 0.106 Uiso 1 1 calc R . . H50B H 1.4529 0.3898 0.8442 0.106 Uiso 1 1 calc R . . C51 C 1.6136(4) 0.4524(4) 0.84509(9) 0.0927(15) Uani 1 1 d . . . H51A H 1.6477 0.5127 0.8360 0.111 Uiso 1 1 calc R . . H51B H 1.6501 0.3901 0.8378 0.111 Uiso 1 1 calc R . . C52 C 1.6406(4) 0.4587(4) 0.87856(10) 0.0964(16) Uani 1 1 d . . . H52A H 1.6062 0.3990 0.8878 0.116 Uiso 1 1 calc R . . H52B H 1.6058 0.5218 0.8859 0.116 Uiso 1 1 calc R . . C53 C 1.7689(4) 0.4604(5) 0.88798(10) 0.1083(18) Uani 1 1 d . . . H53A H 1.8048 0.4021 0.8784 0.130 Uiso 1 1 calc R . . H53B H 1.8011 0.5246 0.8806 0.130 Uiso 1 1 calc R . . C54 C 1.7996(5) 0.4538(6) 0.92082(10) 0.122(2) Uani 1 1 d . . . H54A H 1.7626 0.3927 0.9286 0.147 Uiso 1 1 calc R . . H54B H 1.7700 0.5154 0.9303 0.147 Uiso 1 1 calc R . . C55 C 1.9276(5) 0.4465(7) 0.92895(13) 0.175(3) Uani 1 1 d . . . H55A H 1.9420 0.4440 0.9503 0.263 Uiso 1 1 calc R . . H55B H 1.9649 0.5069 0.9214 0.263 Uiso 1 1 calc R . . H55C H 1.9571 0.3841 0.9203 0.263 Uiso 1 1 calc R . . C56 C 0.8135(4) 0.1140(4) 0.62514(12) 0.0974(16) Uani 1 1 d . . . H56A H 0.8031 0.0905 0.6045 0.117 Uiso 1 1 calc R . . H56B H 0.7483 0.0911 0.6355 0.117 Uiso 1 1 calc R . . C57 C 0.9244(4) 0.0714(4) 0.64024(11) 0.1003(16) Uani 1 1 d . . . H57A H 0.9227 -0.0045 0.6387 0.120 Uiso 1 1 calc R . . H57B H 0.9874 0.0962 0.6293 0.120 Uiso 1 1 calc R . . C58 C 0.9493(4) 0.0998(4) 0.67224(10) 0.0905(15) Uani 1 1 d . . . H58A H 0.8946 0.0638 0.6838 0.109 Uiso 1 1 calc R . . H58B H 0.9367 0.1746 0.6744 0.109 Uiso 1 1 calc R . . C59 C 1.0681(4) 0.0745(4) 0.68544(11) 0.0976(16) Uani 1 1 d . . . H59A H 1.0802 -0.0003 0.6831 0.117 Uiso 1 1 calc R . . H59B H 1.1222 0.1103 0.6737 0.117 Uiso 1 1 calc R . . C60 C 1.0971(4) 0.1013(4) 0.71709(11) 0.0912(15) Uani 1 1 d . . . H60A H 1.0467 0.0614 0.7290 0.109 Uiso 1 1 calc R . . H60B H 1.0794 0.1749 0.7197 0.109 Uiso 1 1 calc R . . C61 C 1.2170(4) 0.0832(5) 0.72963(11) 0.1014(16) Uani 1 1 d . . . H61A H 1.2349 0.0100 0.7264 0.122 Uiso 1 1 calc R . . H61B H 1.2669 0.1243 0.7179 0.122 Uiso 1 1 calc R . . C62 C 1.2489(4) 0.1066(4) 0.76106(11) 0.0958(15) Uani 1 1 d . . . H62A H 1.2006 0.0642 0.7729 0.115 Uiso 1 1 calc R . . H62B H 1.2295 0.1794 0.7644 0.115 Uiso 1 1 calc R . . C63 C 1.3684(4) 0.0908(5) 0.77309(11) 0.1064(17) Uani 1 1 d . . . H63A H 1.4164 0.1331 0.7612 0.128 Uiso 1 1 calc R . . H63B H 1.3876 0.0180 0.7695 0.128 Uiso 1 1 calc R . . C64 C 1.4037(4) 0.1133(5) 0.80474(11) 0.1027(17) Uani 1 1 d . . . H64A H 1.3843 0.1859 0.8085 0.123 Uiso 1 1 calc R . . H64B H 1.3568 0.0703 0.8168 0.123 Uiso 1 1 calc R . . C65 C 1.5227(5) 0.0978(6) 0.81582(12) 0.127(2) Uani 1 1 d . . . H65A H 1.5690 0.1417 0.8039 0.153 Uiso 1 1 calc R . . H65B H 1.5420 0.0256 0.8116 0.153 Uiso 1 1 calc R . . C66 C 1.5604(5) 0.1176(5) 0.84724(12) 0.120(2) Uani 1 1 d . . . H66A H 1.5442 0.1905 0.8515 0.144 Uiso 1 1 calc R . . H66B H 1.5136 0.0750 0.8594 0.144 Uiso 1 1 calc R . . C67 C 1.6807(6) 0.0975(7) 0.85697(15) 0.173(3) Uani 1 1 d . . . H67A H 1.6920 0.0226 0.8547 0.208 Uiso 1 1 calc R . . H67B H 1.7254 0.1313 0.8424 0.208 Uiso 1 1 calc R . . C68 C 1.7345(9) 0.1245(12) 0.8855(2) 0.288(7) Uani 1 1 d . . . H68A H 1.7977 0.0756 0.8892 0.345 Uiso 1 1 calc R . . H68B H 1.7690 0.1929 0.8830 0.345 Uiso 1 1 calc R . . C69 C 1.6868(6) 0.1294(8) 0.90944(18) 0.190(4) Uani 1 1 d . . . H69A H 1.7403 0.1561 0.9250 0.285 Uiso 1 1 calc R . . H69B H 1.6621 0.0605 0.9148 0.285 Uiso 1 1 calc R . . H69C H 1.6216 0.1753 0.9069 0.285 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 0.0481(3) 0.0751(3) 0.0604(3) -0.0050(2) -0.00138(19) -0.0027(2) O1 0.0657(19) 0.074(2) 0.0793(19) 0.0057(16) -0.0079(15) 0.0041(17) O2 0.0544(17) 0.089(2) 0.089(2) 0.0029(18) 0.0013(15) -0.0161(16) O3 0.0616(18) 0.075(2) 0.0695(18) -0.0124(15) -0.0161(14) 0.0068(15) O4 0.080(2) 0.083(2) 0.095(2) -0.0029(19) -0.0210(17) -0.0160(19) O5 0.157(3) 0.080(2) 0.114(3) 0.025(2) -0.076(3) -0.030(2) O6 0.0704(19) 0.118(3) 0.0653(18) 0.0162(17) -0.0193(15) -0.0344(18) O7 0.087(2) 0.085(2) 0.115(3) -0.008(2) -0.044(2) 0.0129(19) N1 0.049(2) 0.128(4) 0.079(3) -0.033(3) 0.003(2) -0.007(2) N2 0.048(2) 0.067(2) 0.0562(19) -0.0041(17) -0.0043(16) 0.0001(17) C1 0.055(3) 0.064(3) 0.130(5) -0.012(3) -0.030(3) -0.005(3) C2 0.086(4) 0.074(4) 0.205(7) 0.010(4) -0.061(4) -0.012(3) C3 0.118(8) 0.065(5) 0.359(19) -0.037(8) -0.121(9) 0.013(6) C4 0.085(7) 0.140(9) 0.34(2) -0.138(12) -0.072(9) 0.034(7) C5 0.055(4) 0.131(7) 0.247(10) -0.109(7) -0.039(5) 0.012(4) C6 0.041(3) 0.097(4) 0.147(6) -0.061(4) -0.018(3) 0.005(3) C7 0.066(4) 0.230(9) 0.103(5) -0.065(5) 0.019(4) -0.033(5) C8 0.050(6) 0.42(3) 0.181(10) -0.199(14) 0.024(6) -0.029(8) C9 0.050(6) 0.43(3) 0.37(3) -0.31(3) -0.030(9) 0.039(10) C10 0.129(6) 0.315(13) 0.088(5) 0.002(6) 0.035(4) -0.058(7) C11 0.081(4) 0.069(3) 0.074(3) 0.003(3) -0.019(3) -0.018(3) C12 0.131(5) 0.104(5) 0.103(4) 0.009(4) -0.017(4) -0.056(4) C13 0.214(9) 0.079(5) 0.121(6) 0.000(4) -0.042(6) -0.048(6) C14 0.203(8) 0.069(4) 0.093(4) -0.014(3) -0.034(5) 0.004(5) C15 0.121(5) 0.064(4) 0.064(3) -0.005(3) -0.020(3) 0.014(3) C16 0.071(3) 0.061(3) 0.056(2) 0.001(2) -0.018(2) 0.003(2) C17 0.059(3) 0.095(4) 0.058(2) -0.004(2) 0.001(2) 0.005(3) C18 0.081(4) 0.131(5) 0.078(3) -0.002(4) 0.013(3) 0.031(4) C19 0.136(6) 0.114(5) 0.069(3) -0.006(4) 0.001(4) 0.048(5) C20 0.062(3) 0.126(5) 0.100(4) -0.013(3) 0.009(3) -0.024(3) C21 0.055(3) 0.076(3) 0.058(3) -0.013(2) 0.003(2) -0.005(2) C22 0.057(2) 0.067(3) 0.053(2) -0.006(2) -0.0003(19) 0.001(2) C23 0.072(3) 0.073(3) 0.068(3) 0.004(2) -0.017(2) 0.003(2) C24 0.091(3) 0.071(3) 0.065(3) 0.005(2) -0.020(2) -0.018(3) C25 0.061(3) 0.084(3) 0.058(2) 0.007(2) -0.009(2) -0.018(3) C26 0.061(3) 0.073(3) 0.063(3) -0.001(2) -0.013(2) 0.005(2) C27 0.066(3) 0.062(3) 0.068(3) -0.007(2) -0.005(2) -0.004(2) C28 0.118(4) 0.086(4) 0.091(4) 0.009(3) -0.028(3) -0.003(3) C29 0.171(6) 0.093(5) 0.138(5) 0.033(4) -0.072(5) -0.027(4) C30 0.082(4) 0.102(5) 0.308(11) -0.072(6) 0.022(6) -0.006(4) C31 0.128(6) 0.095(5) 0.138(5) 0.018(4) 0.022(4) -0.002(4) C32 0.101(5) 0.099(5) 0.224(9) -0.023(5) 0.047(6) 0.001(4) C33 0.148(6) 0.092(4) 0.131(6) -0.001(4) 0.042(5) 0.000(4) C34 0.131(6) 0.105(5) 0.190(8) -0.021(5) 0.059(6) -0.007(5) C35 0.162(7) 0.101(5) 0.139(6) -0.009(4) 0.060(5) 0.002(5) C36 0.145(7) 0.112(5) 0.176(8) -0.025(5) 0.069(6) -0.014(5) C37 0.176(8) 0.118(5) 0.130(6) -0.015(4) 0.060(5) -0.004(5) C38 0.160(7) 0.145(7) 0.154(8) -0.019(5) 0.061(6) -0.024(6) C39 0.224(10) 0.136(6) 0.098(5) -0.014(4) 0.050(6) -0.029(6) C40 0.199(10) 0.222(10) 0.139(8) -0.010(7) 0.017(7) -0.035(9) C41 0.236(11) 0.256(11) 0.133(7) 0.001(7) -0.009(8) -0.028(11) C42 0.072(3) 0.084(3) 0.062(3) -0.002(2) -0.008(2) -0.008(2) C43 0.060(3) 0.089(3) 0.067(3) 0.000(2) -0.008(2) -0.018(2) C44 0.067(3) 0.088(3) 0.064(3) -0.004(2) -0.003(2) -0.008(2) C45 0.061(3) 0.102(4) 0.071(3) 0.001(3) -0.007(2) -0.011(3) C46 0.068(3) 0.101(4) 0.063(3) 0.000(2) -0.003(2) -0.012(3) C47 0.062(3) 0.110(4) 0.067(3) 0.002(3) -0.006(2) -0.009(3) C48 0.074(3) 0.110(4) 0.066(3) -0.002(3) 0.002(2) -0.010(3) C49 0.065(3) 0.120(4) 0.068(3) 0.005(3) -0.006(2) -0.009(3) C50 0.074(3) 0.123(4) 0.066(3) 0.003(3) -0.001(2) -0.008(3) C51 0.074(3) 0.133(5) 0.068(3) 0.004(3) -0.010(2) -0.009(3) C52 0.087(4) 0.129(5) 0.071(3) 0.006(3) -0.008(3) -0.013(3) C53 0.083(4) 0.161(5) 0.077(3) 0.010(3) -0.014(3) -0.019(4) C54 0.103(4) 0.194(7) 0.067(3) 0.001(4) -0.010(3) -0.010(4) C55 0.106(5) 0.316(11) 0.098(4) 0.000(6) -0.025(4) 0.020(6) C56 0.095(4) 0.078(4) 0.113(4) -0.017(3) -0.029(3) 0.015(3) C57 0.106(4) 0.089(4) 0.101(4) -0.014(3) -0.023(3) 0.027(3) C58 0.083(3) 0.099(4) 0.087(3) 0.004(3) -0.005(3) 0.014(3) C59 0.097(4) 0.105(4) 0.088(4) -0.004(3) -0.009(3) 0.024(3) C60 0.082(3) 0.104(4) 0.088(3) -0.001(3) 0.000(3) 0.013(3) C61 0.087(4) 0.127(5) 0.088(4) -0.008(3) -0.004(3) 0.016(3) C62 0.084(4) 0.113(4) 0.088(4) -0.005(3) -0.002(3) 0.009(3) C63 0.089(4) 0.138(5) 0.091(4) -0.013(3) -0.002(3) 0.013(4) C64 0.094(4) 0.127(5) 0.084(4) -0.009(3) -0.005(3) 0.011(3) C65 0.101(4) 0.182(7) 0.095(4) -0.014(4) -0.014(3) 0.020(4) C66 0.103(4) 0.163(6) 0.092(4) -0.013(4) -0.011(3) 0.020(4) C67 0.112(5) 0.291(11) 0.110(5) -0.012(6) -0.022(4) 0.035(6) C68 0.202(10) 0.55(2) 0.109(7) -0.021(10) -0.018(7) 0.143(12) C69 0.129(6) 0.321(12) 0.119(6) -0.001(7) 0.007(5) 0.054(7) _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 O2 1.855(3) . ? Ga O1 1.862(3) . ? Ga O3 1.870(3) . ? Ga N1 2.063(4) . ? Ga N2 2.085(3) . ? O1 C1 1.323(6) . ? O2 C11 1.352(5) . ? O3 C21 1.297(5) . ? O4 C21 1.218(5) . ? O5 C24 1.363(5) . ? O5 C28 1.393(5) . ? O6 C25 1.374(4) . ? O6 C42 1.425(4) . ? O7 C26 1.370(5) . ? O7 C56 1.410(5) . ? N1 C7 1.320(7) . ? N1 C6 1.361(7) . ? N2 C17 1.321(5) . ? N2 C16 1.365(5) . ? C1 C2 1.396(7) . ? C1 C6 1.403(7) . ? C2 C3 1.390(10) . ? C3 C4 1.285(17) . ? C4 C5 1.466(16) . ? C5 C9 1.41(2) . ? C5 C6 1.412(8) . ? C7 C10 1.468(10) . ? C7 C8 1.473(13) . ? C8 C9 1.26(3) . ? C11 C12 1.375(7) . ? C11 C16 1.403(6) . ? C12 C13 1.393(9) . ? C13 C14 1.352(9) . ? C14 C15 1.401(8) . ? C15 C19 1.386(7) . ? C15 C16 1.408(6) . ? C17 C18 1.407(7) . ? C17 C20 1.471(6) . ? C18 C19 1.350(7) . ? C21 C22 1.504(5) . ? C22 C23 1.374(5) . ? C22 C27 1.375(5) . ? C23 C24 1.393(6) . ? C24 C25 1.375(6) . ? C25 C26 1.379(6) . ? C26 C27 1.391(5) . ? C28 C29 1.506(7) . ? C29 C30 1.574(9) . ? C30 C31 1.549(8) . ? C31 C32 1.486(9) . ? C32 C33 1.487(8) . ? C33 C34 1.490(9) . ? C34 C35 1.496(9) . ? C35 C36 1.483(9) . ? C36 C37 1.506(9) . ? C37 C38 1.467(9) . ? C38 C39 1.479(10) . ? C39 C40 1.433(10) . ? C40 C41 1.331(11) . ? C42 C43 1.501(5) . ? C43 C44 1.517(5) . ? C44 C45 1.517(5) . ? C45 C46 1.505(5) . ? C46 C47 1.511(5) . ? C47 C48 1.503(5) . ? C48 C49 1.506(5) . ? C49 C50 1.516(6) . ? C50 C51 1.509(6) . ? C51 C52 1.512(6) . ? C52 C53 1.524(6) . ? C53 C54 1.491(6) . ? C54 C55 1.513(7) . ? C56 C57 1.513(6) . ? C57 C58 1.487(6) . ? C58 C59 1.499(6) . ? C59 C60 1.474(6) . ? C60 C61 1.485(6) . ? C61 C62 1.461(6) . ? C62 C63 1.469(6) . ? C63 C64 1.475(6) . ? C64 C65 1.451(7) . ? C65 C66 1.465(7) . ? C66 C67 1.460(7) . ? C67 C68 1.423(10) . ? C68 C69 1.252(9) . ? 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 Ga O1 120.65(12) . . ? O2 Ga O3 130.52(13) . . ? O1 Ga O3 108.79(13) . . ? O2 Ga N1 91.64(16) . . ? O1 Ga N1 83.58(17) . . ? O3 Ga N1 92.13(13) . . ? O2 Ga N2 83.46(14) . . ? O1 Ga N2 92.90(13) . . ? O3 Ga N2 96.35(12) . . ? N1 Ga N2 171.48(13) . . ? C1 O1 Ga 114.7(3) . . ? C11 O2 Ga 114.7(3) . . ? C21 O3 Ga 121.0(3) . . ? C24 O5 C28 120.1(4) . . ? C25 O6 C42 117.0(3) . . ? C26 O7 C56 120.3(4) . . ? C7 N1 C6 121.0(6) . . ? C7 N1 Ga 131.4(5) . . ? C6 N1 Ga 107.6(3) . . ? C17 N2 C16 119.5(4) . . ? C17 N2 Ga 132.3(3) . . ? C16 N2 Ga 108.2(3) . . ? O1 C1 C2 123.7(6) . . ? O1 C1 C6 117.9(5) . . ? C2 C1 C6 118.4(6) . . ? C3 C2 C1 119.4(8) . . ? C4 C3 C2 123.8(14) . . ? C3 C4 C5 120.5(13) . . ? C9 C5 C6 116.3(13) . . ? C9 C5 C4 127.4(11) . . ? C6 C5 C4 116.1(12) . . ? N1 C6 C1 116.1(5) . . ? N1 C6 C5 122.3(9) . . ? C1 C6 C5 121.6(9) . . ? N1 C7 C10 119.4(7) . . ? N1 C7 C8 115.8(10) . . ? C10 C7 C8 124.8(10) . . ? C9 C8 C7 124.3(17) . . ? C8 C9 C5 119.8(15) . . ? O2 C11 C12 123.6(5) . . ? O2 C11 C16 118.3(4) . . ? C12 C11 C16 118.1(5) . . ? C11 C12 C13 120.2(6) . . ? C14 C13 C12 122.0(7) . . ? C13 C14 C15 120.0(7) . . ? C19 C15 C14 125.9(6) . . ? C19 C15 C16 116.3(5) . . ? C14 C15 C16 117.8(6) . . ? N2 C16 C11 115.3(4) . . ? N2 C16 C15 122.9(5) . . ? C11 C16 C15 121.8(5) . . ? N2 C17 C18 119.6(5) . . ? N2 C17 C20 118.4(4) . . ? C18 C17 C20 121.9(5) . . ? C19 C18 C17 121.5(5) . . ? C18 C19 C15 120.2(5) . . ? O4 C21 O3 123.7(4) . . ? O4 C21 C22 121.4(4) . . ? O3 C21 C22 114.9(4) . . ? C23 C22 C27 120.1(4) . . ? C23 C22 C21 120.9(4) . . ? C27 C22 C21 119.0(4) . . ? C22 C23 C24 119.9(4) . . ? O5 C24 C25 113.9(4) . . ? O5 C24 C23 125.6(4) . . ? C25 C24 C23 120.4(4) . . ? O6 C25 C24 119.7(4) . . ? O6 C25 C26 120.7(4) . . ? C24 C25 C26 119.3(4) . . ? O7 C26 C25 114.4(4) . . ? O7 C26 C27 125.2(4) . . ? C25 C26 C27 120.4(4) . . ? C22 C27 C26 119.8(4) . . ? O5 C28 C29 109.5(4) . . ? C28 C29 C30 116.0(5) . . ? C31 C30 C29 115.0(6) . . ? C32 C31 C30 119.8(6) . . ? C31 C32 C33 118.8(6) . . ? C32 C33 C34 118.5(6) . . ? C33 C34 C35 118.4(6) . . ? C36 C35 C34 117.5(6) . . ? C35 C36 C37 117.1(6) . . ? C38 C37 C36 116.2(7) . . ? C37 C38 C39 116.2(7) . . ? C40 C39 C38 115.0(8) . . ? C41 C40 C39 117.5(10) . . ? O6 C42 C43 107.4(3) . . ? C42 C43 C44 113.2(3) . . ? C45 C44 C43 114.1(3) . . ? C46 C45 C44 114.9(4) . . ? C45 C46 C47 115.2(4) . . ? C48 C47 C46 114.9(4) . . ? C47 C48 C49 115.3(4) . . ? C48 C49 C50 115.0(4) . . ? C51 C50 C49 114.5(4) . . ? C50 C51 C52 115.3(4) . . ? C51 C52 C53 113.4(4) . . ? C54 C53 C52 115.2(4) . . ? C53 C54 C55 113.3(5) . . ? O7 C56 C57 105.1(4) . . ? C58 C57 C56 116.0(4) . . ? C57 C58 C59 115.6(4) . . ? C60 C59 C58 117.7(4) . . ? C59 C60 C61 117.8(4) . . ? C62 C61 C60 119.6(4) . . ? C61 C62 C63 119.2(4) . . ? C62 C63 C64 120.7(5) . . ? C65 C64 C63 119.2(5) . . ? C64 C65 C66 120.8(5) . . ? C67 C66 C65 117.7(5) . . ? C68 C67 C66 124.8(7) . . ? C69 C68 C67 126.2(11) . . ? 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 Ga O1 C1 91.4(3) . . . . ? O3 Ga O1 C1 -86.7(3) . . . . ? N1 Ga O1 C1 3.3(3) . . . . ? N2 Ga O1 C1 175.5(3) . . . . ? O1 Ga O2 C11 91.6(3) . . . . ? O3 Ga O2 C11 -90.7(3) . . . . ? N1 Ga O2 C11 175.1(3) . . . . ? N2 Ga O2 C11 2.1(3) . . . . ? O2 Ga O3 C21 29.3(4) . . . . ? O1 Ga O3 C21 -152.8(3) . . . . ? N1 Ga O3 C21 123.3(3) . . . . ? N2 Ga O3 C21 -57.5(3) . . . . ? O2 Ga N1 C7 56.8(5) . . . . ? O1 Ga N1 C7 177.4(5) . . . . ? O3 Ga N1 C7 -73.9(5) . . . . ? N2 Ga N1 C7 111.5(12) . . . . ? O2 Ga N1 C6 -123.9(3) . . . . ? O1 Ga N1 C6 -3.3(3) . . . . ? O3 Ga N1 C6 105.4(3) . . . . ? N2 Ga N1 C6 -69.2(13) . . . . ? O2 Ga N2 C17 179.6(4) . . . . ? O1 Ga N2 C17 59.1(4) . . . . ? O3 Ga N2 C17 -50.2(4) . . . . ? N1 Ga N2 C17 124.4(12) . . . . ? O2 Ga N2 C16 -2.3(2) . . . . ? O1 Ga N2 C16 -122.8(2) . . . . ? O3 Ga N2 C16 127.9(2) . . . . ? N1 Ga N2 C16 -57.5(13) . . . . ? Ga O1 C1 C2 178.5(3) . . . . ? Ga O1 C1 C6 -2.8(5) . . . . ? O1 C1 C2 C3 177.9(5) . . . . ? C6 C1 C2 C3 -0.8(8) . . . . ? C1 C2 C3 C4 3.6(14) . . . . ? C2 C3 C4 C5 -4.8(18) . . . . ? C3 C4 C5 C9 -173.2(12) . . . . ? C3 C4 C5 C6 3.2(14) . . . . ? C7 N1 C6 C1 -177.9(4) . . . . ? Ga N1 C6 C1 2.7(5) . . . . ? C7 N1 C6 C5 1.1(7) . . . . ? Ga N1 C6 C5 -178.3(4) . . . . ? O1 C1 C6 N1 -0.2(6) . . . . ? C2 C1 C6 N1 178.5(4) . . . . ? O1 C1 C6 C5 -179.2(4) . . . . ? C2 C1 C6 C5 -0.5(7) . . . . ? C9 C5 C6 N1 -2.7(10) . . . . ? C4 C5 C6 N1 -179.5(6) . . . . ? C9 C5 C6 C1 176.2(8) . . . . ? C4 C5 C6 C1 -0.6(8) . . . . ? C6 N1 C7 C10 177.3(5) . . . . ? Ga N1 C7 C10 -3.4(8) . . . . ? C6 N1 C7 C8 -2.6(8) . . . . ? Ga N1 C7 C8 176.7(5) . . . . ? N1 C7 C8 C9 7(2) . . . . ? C10 C7 C8 C9 -173.2(15) . . . . ? C7 C8 C9 C5 -9(3) . . . . ? C6 C5 C9 C8 6(2) . . . . ? C4 C5 C9 C8 -177.1(13) . . . . ? Ga O2 C11 C12 179.8(4) . . . . ? Ga O2 C11 C16 -1.6(5) . . . . ? O2 C11 C12 C13 178.7(5) . . . . ? C16 C11 C12 C13 0.2(8) . . . . ? C11 C12 C13 C14 1.9(10) . . . . ? C12 C13 C14 C15 -2.1(11) . . . . ? C13 C14 C15 C19 -179.2(6) . . . . ? C13 C14 C15 C16 0.2(9) . . . . ? C17 N2 C16 C11 -179.6(4) . . . . ? Ga N2 C16 C11 2.0(4) . . . . ? C17 N2 C16 C15 0.6(6) . . . . ? Ga N2 C16 C15 -177.8(3) . . . . ? O2 C11 C16 N2 -0.4(5) . . . . ? C12 C11 C16 N2 178.2(4) . . . . ? O2 C11 C16 C15 179.3(4) . . . . ? C12 C11 C16 C15 -2.1(6) . . . . ? C19 C15 C16 N2 1.1(6) . . . . ? C14 C15 C16 N2 -178.4(4) . . . . ? C19 C15 C16 C11 -178.7(4) . . . . ? C14 C15 C16 C11 1.9(6) . . . . ? C16 N2 C17 C18 -1.7(6) . . . . ? Ga N2 C17 C18 176.2(3) . . . . ? C16 N2 C17 C20 179.1(4) . . . . ? Ga N2 C17 C20 -3.0(6) . . . . ? N2 C17 C18 C19 1.2(7) . . . . ? C20 C17 C18 C19 -179.6(5) . . . . ? C17 C18 C19 C15 0.5(8) . . . . ? C14 C15 C19 C18 177.8(5) . . . . ? C16 C15 C19 C18 -1.6(7) . . . . ? Ga O3 C21 O4 -11.3(6) . . . . ? Ga O3 C21 C22 167.6(2) . . . . ? O4 C21 C22 C23 -178.1(4) . . . . ? O3 C21 C22 C23 3.0(5) . . . . ? O4 C21 C22 C27 3.2(6) . . . . ? O3 C21 C22 C27 -175.7(3) . . . . ? C27 C22 C23 C24 -0.4(6) . . . . ? C21 C22 C23 C24 -179.1(4) . . . . ? C28 O5 C24 C25 171.0(5) . . . . ? C28 O5 C24 C23 -6.5(8) . . . . ? C22 C23 C24 O5 177.5(4) . . . . ? C22 C23 C24 C25 0.2(7) . . . . ? C42 O6 C25 C24 109.9(5) . . . . ? C42 O6 C25 C26 -76.4(5) . . . . ? O5 C24 C25 O6 -3.0(6) . . . . ? C23 C24 C25 O6 174.6(4) . . . . ? O5 C24 C25 C26 -176.8(4) . . . . ? C23 C24 C25 C26 0.8(7) . . . . ? C56 O7 C26 C25 -175.9(4) . . . . ? C56 O7 C26 C27 3.2(7) . . . . ? O6 C25 C26 O7 3.8(6) . . . . ? C24 C25 C26 O7 177.6(4) . . . . ? O6 C25 C26 C27 -175.4(4) . . . . ? C24 C25 C26 C27 -1.6(6) . . . . ? C23 C22 C27 C26 -0.4(6) . . . . ? C21 C22 C27 C26 178.3(3) . . . . ? O7 C26 C27 C22 -177.6(4) . . . . ? C25 C26 C27 C22 1.5(6) . . . . ? C24 O5 C28 C29 -177.6(5) . . . . ? O5 C28 C29 C30 -48.7(8) . . . . ? C28 C29 C30 C31 94.0(7) . . . . ? C29 C30 C31 C32 -173.2(6) . . . . ? C30 C31 C32 C33 -170.8(6) . . . . ? C31 C32 C33 C34 -179.6(6) . . . . ? C32 C33 C34 C35 -176.3(6) . . . . ? C33 C34 C35 C36 -179.8(6) . . . . ? C34 C35 C36 C37 -178.5(6) . . . . ? C35 C36 C37 C38 -179.1(6) . . . . ? C36 C37 C38 C39 -179.3(7) . . . . ? C37 C38 C39 C40 -179.9(7) . . . . ? C38 C39 C40 C41 179.4(10) . . . . ? C25 O6 C42 C43 157.9(4) . . . . ? O6 C42 C43 C44 177.0(4) . . . . ? C42 C43 C44 C45 179.2(4) . . . . ? C43 C44 C45 C46 179.0(4) . . . . ? C44 C45 C46 C47 -179.3(4) . . . . ? C45 C46 C47 C48 179.1(4) . . . . ? C46 C47 C48 C49 -178.8(4) . . . . ? C47 C48 C49 C50 179.7(4) . . . . ? C48 C49 C50 C51 -178.0(5) . . . . ? C49 C50 C51 C52 -178.4(5) . . . . ? C50 C51 C52 C53 179.1(5) . . . . ? C51 C52 C53 C54 -173.1(5) . . . . ? C52 C53 C54 C55 175.2(6) . . . . ? C26 O7 C56 C57 172.6(4) . . . . ? O7 C56 C57 C58 61.7(6) . . . . ? C56 C57 C58 C59 -169.2(5) . . . . ? C57 C58 C59 C60 179.9(5) . . . . ? C58 C59 C60 C61 -175.7(5) . . . . ? C59 C60 C61 C62 -178.7(5) . . . . ? C60 C61 C62 C63 -178.6(5) . . . . ? C61 C62 C63 C64 -179.9(5) . . . . ? C62 C63 C64 C65 -179.4(6) . . . . ? C63 C64 C65 C66 -178.9(6) . . . . ? C64 C65 C66 C67 178.3(7) . . . . ? C65 C66 C67 C68 171.8(10) . . . . ? C66 C67 C68 C69 30(2) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 23.42 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.435 _refine_diff_density_min -0.277 _refine_diff_density_rms 0.043