# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name C.Martineau L.Beitone G.Ferey B.Bouchevreau F.Taulelle T.Loiseau _publ_contact_author_name 'Thierry Loiseau' _publ_contact_author_email thierry.loiseau@ensc-lille.fr data_lb1243_p2 _database_code_depnum_ccdc_archive 'CCDC 891153' #TrackingRef '- lb1243_p2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H84 F16 Ga12 N8 O56 P12 Rb4' _chemical_formula_weight 3187.11 _chemical_absolute_configuration 'Flack H D (1983), Acta Cryst. A39, 876-881' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' _cell_length_a 14.4314(2) _cell_length_b 9.1152(2) _cell_length_c 16.78890(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.7080(10) _cell_angle_gamma 90.00 _cell_volume 2037.30(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5396 _cell_measurement_theta_min 1.92 _cell_measurement_theta_max 29.51 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.598 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 6.656 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6180 _exptl_absorpt_correction_T_max 0.7766 _exptl_absorpt_process_details 'empirical (SADABS)' _exptl_special_details ; 'SADABS,Scheldrick G.M., Bruker-Siemens Area Detector Absorption and Other Correction, Version 2006/1, Gttingen Germany (2006).' ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14513 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_sigmaI/netI 0.1090 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 29.85 _reflns_number_total 9705 _reflns_number_gt 5721 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART/SAINT' _computing_data_reduction 'Bruker SMART/SAINT' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1e' _computing_publication_material 'Diamond 2.1e' _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. Some quite remaining high density peaks are observed and correspond to electron densities close to some heavy gallium atoms (1.5 A). They are assigned to ghost peaks we sometimes observed nearby the heaviest atoms in structures, and in our case, it could come from twining issues due to the lamellar character of the structure. ; _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^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00064(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.009(14) _refine_ls_number_reflns 9705 _refine_ls_number_parameters 555 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1107 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1583 _refine_ls_wR_factor_gt 0.1370 _refine_ls_goodness_of_fit_ref 0.934 _refine_ls_restrained_S_all 0.934 _refine_ls_shift/su_max 0.005 _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 Rb1 Rb 0.74882(10) 1.10387(19) 0.98734(9) 0.0345(4) Uani 1 1 d . . . Rb2 Rb 1.23869(10) 0.60234(19) 0.98595(9) 0.0341(4) Uani 1 1 d . . . Ga1 Ga 0.77431(9) 0.38970(14) 0.81175(9) 0.0086(4) Uani 1 1 d . . . Ga2 Ga 0.55942(9) 0.37084(14) 0.81376(9) 0.0098(4) Uani 1 1 d . . . Ga3 Ga 0.27318(9) -0.12890(15) 0.81281(9) 0.0104(4) Uani 1 1 d . . . Ga4 Ga 1.05748(9) 0.89006(14) 0.81198(9) 0.0094(4) Uani 1 1 d . . . Ga5 Ga 1.0000 0.3928(2) 1.0000 0.0105(6) Uani 1 2 d S . . Ga6 Ga 1.0000 0.8923(2) 1.0000 0.0102(6) Uani 1 2 d S . . Ga7 Ga 0.5000 0.3663(2) 1.0000 0.0106(6) Uani 1 2 d S . . Ga8 Ga 0.5000 -0.1324(2) 1.0000 0.0094(6) Uani 1 2 d S . . P1 P 0.9450(2) 0.1451(4) 0.86626(19) 0.0092(8) Uani 1 1 d . . . P2 P 0.9356(2) 0.6452(4) 0.8661(2) 0.0094(8) Uani 1 1 d . . . P3 P 0.4439(2) 0.1151(4) 0.86555(19) 0.0100(8) Uani 1 1 d . . . P4 P 0.4351(2) 0.6161(4) 0.86612(19) 0.0105(8) Uani 1 1 d . . . P5 P 0.5850(2) 0.3807(4) 0.6360(2) 0.0132(10) Uani 1 1 d . . . P6 P 0.0870(2) -0.1207(4) 0.6356(2) 0.0103(9) Uani 1 1 d . . . F1 F 0.8501(4) 0.3898(8) 0.9376(4) 0.0119(16) Uiso 1 1 d . . . F2 F 0.3510(4) -0.1315(8) 0.9385(4) 0.0130(16) Uiso 1 1 d . . . F3 F 1.0933(5) 0.8898(8) 0.9370(4) 0.0118(18) Uani 1 1 d . . . F4 F 0.5951(4) 0.3677(9) 0.9394(4) 0.0141(19) Uani 1 1 d . . . F5 F 0.6715(5) 0.5111(8) 0.8344(4) 0.0100(15) Uiso 1 1 d . . . F6 F 1.1694(5) 0.7480(8) 0.8302(5) 0.0164(18) Uani 1 1 d . . . F7 F 1.1803(5) 1.0113(8) 0.8343(5) 0.0173(18) Uani 1 1 d . . . F8 F 0.6797(5) 0.2492(8) 0.8313(4) 0.0128(17) Uani 1 1 d . . . O1 O 0.4740(6) 0.5334(10) 0.8050(5) 0.012(2) Uani 1 1 d . . . O2 O 0.3512(6) 0.0330(10) 0.8039(5) 0.0109(19) Uani 1 1 d . . . O3 O 0.8427(6) 0.5620(9) 0.8053(5) 0.014(2) Uani 1 1 d . . . O4 O 0.9119(6) 1.0370(10) 0.9203(5) 0.013(2) Uani 1 1 d . . . O5 O 0.9835(6) 1.0609(10) 0.8058(5) 0.016(2) Uani 1 1 d . . . O6 O 0.4151(6) 0.2209(10) 0.9213(5) 0.014(2) Uani 1 1 d . . . O7 O 0.3414(6) -0.3021(10) 0.8044(5) 0.013(2) Uani 1 1 d . . . O8 O 0.8511(6) 0.2285(11) 0.8035(6) 0.016(2) Uani 1 1 d . . . O9 O 0.4842(6) 0.1958(10) 0.8061(5) 0.013(2) Uani 1 1 d . . . O10 O 0.5154(6) -0.2766(10) 0.9215(5) 0.0121(19) Uiso 1 1 d . . . O11 O 1.0174(6) 0.5378(11) 0.9217(6) 0.017(2) Uani 1 1 d . . . O12 O 0.9078(6) 0.7509(10) 0.9237(5) 0.014(2) Uani 1 1 d . . . O13 O 0.1994(5) -0.1242(10) 0.6914(5) 0.014(2) Uani 1 1 d . . . O14 O 0.6977(5) 0.3851(10) 0.6922(6) 0.016(2) Uani 1 1 d . . . O15 O 0.4081(6) 0.5076(10) 0.9239(5) 0.015(2) Uani 1 1 d . . . O16 O 0.9729(6) 0.7287(10) 0.8045(5) 0.015(2) Uani 1 1 d . . . O17 O 1.0262(5) 0.8862(11) 0.6920(6) 0.019(3) Uani 1 1 d . . . O18 O 1.0242(6) 0.2517(10) 0.9225(6) 0.018(2) Uani 1 1 d . . . O19 O 0.5244(5) 0.3766(10) 0.6933(5) 0.015(2) Uani 1 1 d . . . O20 O 0.5225(6) 0.0077(10) 0.9237(5) 0.0110(19) Uiso 1 1 d . . . O21 O 0.0674(6) 0.0161(10) 0.5781(5) 0.016(2) Uani 1 1 d . . . O22 O 0.5542(7) 0.5205(12) 0.5800(6) 0.026(3) Uani 1 1 d . . . O1H O 0.5610(7) 0.2423(11) 0.5779(6) 0.021(2) Uani 1 1 d . . . O2H O 0.0599(7) -0.2600(9) 0.5782(5) 0.017(2) Uani 1 1 d . . . O1W O 0.1975(7) -0.4819(11) 0.6717(7) 0.045(3) Uani 1 1 d . . . O2W O 0.5239(7) 0.0184(10) 0.6813(7) 0.038(2) Uani 1 1 d . . . O3W O 0.2153(7) 0.3245(13) 0.8454(9) 0.065(4) Uani 1 1 d . . . O4W O 0.6481(7) -0.1810(12) 0.8510(7) 0.048(3) Uani 1 1 d . . . N1 N 0.4645(8) 0.7118(12) 0.6614(6) 0.027(2) Uani 1 1 d . . . H1A H 0.4673 0.6699 0.7102 0.040 Uiso 1 1 calc R . . H1B H 0.4939 0.7994 0.6731 0.040 Uiso 1 1 calc R . . H1C H 0.4963 0.6555 0.6367 0.040 Uiso 1 1 calc R . . C1 C 0.3580(10) 0.7293(17) 0.6018(9) 0.036(4) Uani 1 1 d . . . H1D H 0.3230 0.7879 0.6296 0.043 Uiso 1 1 calc R . . H1E H 0.3261 0.6337 0.5892 0.043 Uiso 1 1 calc R . . C2 C 0.3494(9) 0.8021(16) 0.5187(8) 0.031(3) Uani 1 1 d . . . H2A H 0.3844 0.7430 0.4911 0.037 Uiso 1 1 calc R . . H2B H 0.3821 0.8971 0.5317 0.037 Uiso 1 1 calc R . . C3 C 0.7581(11) 0.823(3) 0.5433(11) 0.069(6) Uani 1 1 d . . . H3A H 0.7958 0.8630 0.5115 0.083 Uiso 1 1 calc R . . H3B H 0.7861 0.7269 0.5644 0.083 Uiso 1 1 calc R . . C4 C 0.7744(11) 0.922(2) 0.6215(10) 0.057(5) Uani 1 1 d . . . H4A H 0.8457 0.9371 0.6536 0.068 Uiso 1 1 calc R . . H4B H 0.7435 1.0170 0.6019 0.068 Uiso 1 1 calc R . . C5 C 0.7301(11) -0.145(2) 0.6774(10) 0.056(5) Uani 1 1 d . . . H5A H 0.7589 -0.2423 0.6942 0.067 Uiso 1 1 calc R . . H5B H 0.6585 -0.1572 0.6453 0.067 Uiso 1 1 calc R . . N2 N 0.7466(8) -0.0590(16) 0.7553(8) 0.047(4) Uani 1 1 d . . . H2C H 0.7188 -0.1046 0.7874 0.070 Uiso 1 1 calc R . . H2D H 0.7188 0.0291 0.7403 0.070 Uiso 1 1 calc R . . H2E H 0.8123 -0.0489 0.7854 0.070 Uiso 1 1 calc R . . N1A N 0.2360(8) 0.2079(13) 0.6514(8) 0.038(3) Uani 1 1 d . . . H1A1 H 0.2661 0.1471 0.6953 0.057 Uiso 1 1 calc R . . H1A2 H 0.1733 0.1779 0.6222 0.057 Uiso 1 1 calc R . . H1A3 H 0.2352 0.2980 0.6716 0.057 Uiso 1 1 calc R . . C1A C 0.2918(10) 0.2091(19) 0.5935(10) 0.043(4) Uani 1 1 d . . . H1A4 H 0.2949 0.1099 0.5738 0.052 Uiso 1 1 calc R . . H1A5 H 0.3600 0.2417 0.6259 0.052 Uiso 1 1 calc R . . C2A C 0.2447(14) -0.693(2) 0.5164(12) 0.066(6) Uani 1 1 d . . . H2A1 H 0.2503 -0.5921 0.5361 0.079 Uiso 1 1 calc R . . H2A2 H 0.2826 -0.7017 0.4799 0.079 Uiso 1 1 calc R . . C3A C 0.1419(13) 0.277(2) 0.4655(13) 0.068(6) Uani 1 1 d . . . H3A1 H 0.1011 0.2904 0.4994 0.082 Uiso 1 1 calc R . . H3A2 H 0.1337 0.1772 0.4440 0.082 Uiso 1 1 calc R . . C4A C 0.1094(15) 0.394(4) 0.3856(16) 0.125(13) Uani 1 1 d . . . H4A1 H 0.1091 0.4935 0.4065 0.150 Uiso 1 1 calc R . . H4A2 H 0.1559 0.3900 0.3565 0.150 Uiso 1 1 calc R . . C5A C 0.9882(16) 0.353(3) 0.6713(14) 0.086(7) Uani 1 1 d . . . H5A1 H 1.0320 0.3533 0.6396 0.103 Uiso 1 1 calc R . . H5A2 H 0.9856 0.2532 0.6905 0.103 Uiso 1 1 calc R . . N2A N 1.0342(10) 0.4514(18) 0.7507(10) 0.072(5) Uani 1 1 d . . . H2A3 H 1.0950 0.4182 0.7835 0.108 Uiso 1 1 calc R . . H2A4 H 0.9953 0.4507 0.7808 0.108 Uiso 1 1 calc R . . H2A5 H 1.0392 0.5426 0.7339 0.108 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 Rb1 0.0263(7) 0.0465(11) 0.0331(9) 0.0191(8) 0.0142(6) 0.0142(8) Rb2 0.0220(7) 0.0461(11) 0.0319(9) 0.0202(8) 0.0079(6) 0.0010(7) Ga1 0.0042(6) 0.0083(11) 0.0131(9) -0.0001(6) 0.0032(6) -0.0004(5) Ga2 0.0058(6) 0.0117(12) 0.0128(9) 0.0002(6) 0.0047(6) -0.0001(5) Ga3 0.0044(6) 0.0135(12) 0.0135(9) 0.0004(6) 0.0039(6) -0.0002(6) Ga4 0.0057(6) 0.0098(11) 0.0136(9) 0.0002(6) 0.0047(6) 0.0003(5) Ga5 0.0068(10) 0.0099(16) 0.0138(13) 0.000 0.0029(9) 0.000 Ga6 0.0078(10) 0.0085(15) 0.0155(13) 0.000 0.0057(9) 0.000 Ga7 0.0078(10) 0.0110(16) 0.0132(13) 0.000 0.0045(9) 0.000 Ga8 0.0047(10) 0.0102(16) 0.0122(13) 0.000 0.0022(9) 0.000 P1 0.0084(15) 0.007(2) 0.0128(17) -0.0005(15) 0.0047(13) 0.0012(15) P2 0.0054(15) 0.008(2) 0.0148(18) 0.0015(16) 0.0036(12) -0.0011(14) P3 0.0060(15) 0.011(2) 0.0132(18) -0.0003(17) 0.0042(12) -0.0022(15) P4 0.0068(15) 0.011(2) 0.0144(18) 0.0017(17) 0.0050(12) 0.0023(16) P5 0.0100(16) 0.017(3) 0.013(2) 0.0014(14) 0.0053(15) 0.0003(13) P6 0.0052(14) 0.015(3) 0.008(2) 0.0019(13) -0.0002(13) 0.0008(13) F3 0.012(3) 0.009(5) 0.016(4) 0.004(3) 0.008(3) 0.002(3) F4 0.009(3) 0.018(5) 0.018(5) 0.000(3) 0.010(3) 0.000(3) F6 0.009(3) 0.017(4) 0.029(4) 0.009(3) 0.013(3) 0.003(2) F7 0.005(4) 0.016(5) 0.034(5) -0.009(4) 0.011(3) -0.003(3) F8 0.006(3) 0.014(5) 0.016(4) -0.003(3) 0.002(3) -0.001(3) O1 0.012(5) 0.011(5) 0.014(5) 0.000(4) 0.007(4) 0.001(4) O2 0.009(4) 0.009(5) 0.013(5) 0.002(4) 0.003(4) -0.002(4) O3 0.013(5) 0.012(6) 0.013(5) 0.006(4) 0.003(4) 0.001(4) O4 0.004(4) 0.012(5) 0.022(5) 0.004(4) 0.005(4) 0.002(3) O5 0.010(4) 0.021(7) 0.017(5) 0.004(4) 0.006(4) 0.006(4) O6 0.010(4) 0.019(6) 0.016(5) 0.002(4) 0.007(4) 0.004(4) O7 0.009(4) 0.018(6) 0.013(5) 0.004(4) 0.005(4) 0.011(4) O8 0.008(4) 0.020(6) 0.017(5) 0.002(4) 0.003(4) 0.006(4) O9 0.009(4) 0.014(6) 0.019(5) 0.001(4) 0.007(4) -0.003(4) O11 0.008(4) 0.021(5) 0.021(5) 0.005(3) 0.004(3) 0.001(3) O12 0.012(4) 0.014(6) 0.017(5) -0.004(4) 0.007(4) 0.002(4) O13 0.005(4) 0.027(8) 0.007(5) 0.001(4) -0.001(4) -0.002(4) O14 0.003(4) 0.022(7) 0.022(6) 0.000(4) 0.004(4) -0.001(4) O15 0.012(5) 0.016(6) 0.023(5) 0.000(4) 0.013(4) -0.001(4) O16 0.018(5) 0.016(5) 0.012(5) 0.003(4) 0.008(4) -0.006(4) O17 0.005(4) 0.032(8) 0.022(6) 0.001(4) 0.007(4) 0.005(4) O18 0.009(4) 0.015(5) 0.033(5) -0.005(3) 0.011(4) -0.004(3) O19 0.015(4) 0.022(7) 0.011(5) -0.003(4) 0.009(4) 0.003(4) O21 0.008(4) 0.021(6) 0.012(5) 0.005(4) -0.004(3) -0.004(4) O22 0.018(5) 0.034(7) 0.027(6) 0.010(5) 0.011(4) 0.002(5) O1H 0.020(5) 0.026(7) 0.016(5) 0.000(5) 0.005(4) 0.001(4) O2H 0.029(5) 0.005(5) 0.014(5) -0.005(4) 0.005(4) 0.000(4) O1W 0.031(6) 0.024(5) 0.071(8) -0.005(5) 0.010(5) -0.001(4) O2W 0.042(6) 0.021(5) 0.056(7) -0.006(5) 0.025(5) 0.001(4) O3W 0.019(5) 0.044(7) 0.119(11) 0.012(7) 0.011(6) 0.004(5) O4W 0.043(6) 0.050(7) 0.070(8) 0.007(6) 0.043(6) -0.006(5) N1 0.029(6) 0.031(6) 0.021(6) 0.013(5) 0.010(5) 0.011(5) C1 0.024(7) 0.040(9) 0.047(10) -0.002(7) 0.017(7) -0.003(6) C2 0.026(7) 0.039(8) 0.027(7) 0.001(6) 0.009(6) -0.005(6) C3 0.038(10) 0.112(18) 0.048(12) -0.030(12) 0.007(8) 0.015(11) C4 0.021(8) 0.092(15) 0.051(11) 0.004(10) 0.006(7) -0.016(8) C5 0.026(8) 0.084(15) 0.048(11) -0.009(10) 0.004(7) 0.012(9) N2 0.024(7) 0.068(10) 0.053(9) -0.021(7) 0.018(6) -0.024(6) N1A 0.021(6) 0.031(7) 0.057(9) 0.001(6) 0.010(6) 0.002(5) C1A 0.016(7) 0.055(11) 0.055(11) -0.011(8) 0.008(7) -0.001(6) C2A 0.076(14) 0.059(14) 0.078(15) 0.002(11) 0.047(13) -0.002(11) C3A 0.053(12) 0.048(12) 0.083(16) 0.013(11) 0.003(11) 0.016(9) C4A 0.056(14) 0.23(4) 0.11(2) -0.03(2) 0.053(15) -0.05(2) C5A 0.084(16) 0.089(18) 0.076(16) 0.006(14) 0.021(13) 0.003(14) N2A 0.040(9) 0.091(13) 0.084(12) -0.060(10) 0.021(8) 0.003(8) _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 Rb1 F8 2.757(7) 1_565 ? Rb1 F7 2.892(7) 2_757 ? Rb1 F3 2.895(7) 2_757 ? Rb1 O4 3.037(8) . ? Rb1 F2 3.101(7) 2_667 ? Rb1 O20 3.143(8) 1_565 ? Rb1 F4 3.158(7) 1_565 ? Rb1 F1 3.251(7) 1_565 ? Rb1 O18 3.318(9) 2_767 ? Rb1 O3W 3.328(13) 2_667 ? Rb1 O4W 3.394(12) 1_565 ? Rb1 O6 3.447(8) 2_667 ? Rb2 F6 2.753(7) . ? Rb2 F1 2.883(7) 2_757 ? Rb2 F5 2.907(7) 2_757 ? Rb2 O11 3.008(8) . ? Rb2 F4 3.095(7) 2_757 ? Rb2 O15 3.127(8) 1_655 ? Rb2 F2 3.185(7) 1_665 ? Rb2 O4W 3.257(12) 2_767 ? Rb2 F3 3.258(7) . ? Rb2 O12 3.329(8) 2_757 ? Rb2 O3W 3.388(14) 1_655 ? Rb2 O10 3.460(8) 2_767 ? Ga1 O8 1.877(9) . ? Ga1 O3 1.880(9) . ? Ga1 O14 1.881(9) . ? Ga1 F1 1.968(7) . ? Ga1 F8 1.989(7) . ? Ga1 F5 2.002(6) . ? Ga1 Rb2 3.977(2) 2_757 ? Ga1 Rb1 4.056(2) 1_545 ? Ga2 O19 1.887(8) . ? Ga2 O1 1.896(8) . ? Ga2 O9 1.906(9) . ? Ga2 F4 1.969(7) . ? Ga2 F5 1.985(7) . ? Ga2 F8 1.983(7) . ? Ga2 Rb1 3.967(2) 1_545 ? Ga2 Rb2 4.085(2) 2_757 ? Ga3 O7 1.894(8) . ? Ga3 O2 1.897(8) . ? Ga3 O13 1.901(8) . ? Ga3 F2 1.970(7) . ? Ga3 F6 1.981(7) 1_445 ? Ga3 F7 1.983(7) 1_445 ? Ga3 Rb2 3.977(2) 1_445 ? Ga3 Rb1 4.084(2) 2_647 ? Ga4 O5 1.868(9) . ? Ga4 O16 1.884(9) . ? Ga4 O17 1.887(9) . ? Ga4 F3 1.958(7) . ? Ga4 F7 1.997(7) . ? Ga4 F6 2.000(7) . ? Ga4 Rb1 3.961(2) 2_757 ? Ga5 O11 1.947(9) . ? Ga5 O11 1.947(9) 2_757 ? Ga5 O18 1.954(9) . ? Ga5 O18 1.954(9) 2_757 ? Ga5 F1 2.007(6) . ? Ga5 F1 2.007(6) 2_757 ? Ga5 Rb2 4.0242(16) 2_757 ? Ga6 O12 1.939(9) . ? Ga6 O12 1.939(9) 2_757 ? Ga6 O4 1.958(9) 2_757 ? Ga6 O4 1.958(9) . ? Ga6 F3 2.008(6) 2_757 ? Ga6 F3 2.008(6) . ? Ga6 Rb1 4.0385(17) 2_757 ? Ga7 O15 1.934(9) 2_657 ? Ga7 O15 1.934(9) . ? Ga7 O6 1.937(10) . ? Ga7 O6 1.937(9) 2_657 ? Ga7 F4 1.999(6) . ? Ga7 F4 1.999(6) 2_657 ? Ga8 O20 1.923(8) 2_657 ? Ga8 O20 1.923(8) . ? Ga8 O10 1.933(9) . ? Ga8 O10 1.933(9) 2_657 ? Ga8 F2 1.995(6) . ? Ga8 F2 1.995(6) 2_657 ? P1 O18 1.520(9) . ? P1 O4 1.535(9) 1_545 ? P1 O5 1.538(9) 1_545 ? P1 O8 1.557(9) . ? P2 O12 1.524(9) . ? P2 O3 1.536(9) . ? P2 O16 1.540(8) . ? P2 O11 1.540(9) . ? P3 O6 1.511(9) . ? P3 O9 1.525(8) . ? P3 O20 1.531(9) . ? P3 O2 1.534(9) . ? P3 Rb1 4.075(3) 1_545 ? P4 O10 1.527(9) 1_565 ? P4 O15 1.536(9) . ? P4 O7 1.541(8) 1_565 ? P4 O1 1.543(8) . ? P4 Rb2 4.062(3) 1_455 ? P5 O19 1.530(8) . ? P5 O14 1.534(8) . ? P5 O22 1.544(10) . ? P5 O1H 1.551(10) . ? P6 O17 1.520(8) 1_445 ? P6 O13 1.528(8) . ? P6 O21 1.535(9) . ? P6 O2H 1.549(9) . ? F1 Rb2 2.883(7) 2_757 ? F1 Rb1 3.251(7) 1_545 ? F2 Rb1 3.101(7) 2_647 ? F2 Rb2 3.185(7) 1_445 ? F3 Rb1 2.895(7) 2_757 ? F4 Rb2 3.095(7) 2_757 ? F4 Rb1 3.158(7) 1_545 ? F5 Rb2 2.907(7) 2_757 ? F6 Ga3 1.981(6) 1_665 ? F7 Ga3 1.983(7) 1_665 ? F7 Rb1 2.892(7) 2_757 ? F8 Rb1 2.757(7) 1_545 ? O4 P1 1.535(9) 1_565 ? O5 P1 1.538(9) 1_565 ? O6 Rb1 3.447(8) 2_647 ? O7 P4 1.541(8) 1_545 ? O10 P4 1.527(9) 1_545 ? O10 Rb2 3.460(8) 2_747 ? O12 Rb2 3.329(8) 2_757 ? O15 Rb2 3.127(8) 1_455 ? O17 P6 1.520(8) 1_665 ? O18 Rb1 3.318(9) 2_747 ? O20 Rb1 3.143(8) 1_545 ? O3W Rb1 3.328(13) 2_647 ? O3W Rb2 3.388(13) 1_455 ? O4W Rb2 3.257(11) 2_747 ? O4W Rb1 3.394(12) 1_545 ? N1 C1 1.484(16) . ? C1 C2 1.506(18) . ? C2 C3 1.509(19) 2_656 ? C3 C2 1.509(19) 2_656 ? C3 C4 1.54(2) . ? C4 C5 1.46(2) 1_565 ? C5 C4 1.46(2) 1_545 ? C5 N2 1.465(19) . ? N1A C1A 1.482(17) . ? C1A C2A 1.50(2) 1_565 ? C2A C3A 1.42(2) 1_545 ? C2A C1A 1.50(2) 1_545 ? C3A C2A 1.42(2) 1_565 ? C3A C4A 1.64(3) . ? C4A C5A 1.41(3) 2_656 ? C5A C4A 1.41(3) 2_656 ? C5A N2A 1.53(2) . ? 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 F8 Rb1 F7 168.0(3) 1_565 2_757 ? F8 Rb1 F3 132.53(19) 1_565 2_757 ? F7 Rb1 F3 56.28(19) 2_757 2_757 ? F8 Rb1 O4 78.0(2) 1_565 . ? F7 Rb1 O4 108.1(2) 2_757 . ? F3 Rb1 O4 55.7(2) 2_757 . ? F8 Rb1 F2 131.35(19) 1_565 2_667 ? F7 Rb1 F2 54.23(19) 2_757 2_667 ? F3 Rb1 F2 76.48(17) 2_757 2_667 ? O4 Rb1 F2 123.8(2) . 2_667 ? F8 Rb1 O20 82.2(2) 1_565 1_565 ? F7 Rb1 O20 100.2(2) 2_757 1_565 ? F3 Rb1 O20 120.0(2) 2_757 1_565 ? O4 Rb1 O20 132.1(2) . 1_565 ? F2 Rb1 O20 50.28(19) 2_667 1_565 ? F8 Rb1 F4 55.31(18) 1_565 1_565 ? F7 Rb1 F4 114.77(19) 2_757 1_565 ? F3 Rb1 F4 169.0(2) 2_757 1_565 ? O4 Rb1 F4 128.8(2) . 1_565 ? F2 Rb1 F4 103.87(17) 2_667 1_565 ? O20 Rb1 F4 65.8(2) 1_565 1_565 ? F8 Rb1 F1 53.42(18) 1_565 1_565 ? F7 Rb1 F1 119.06(19) 2_757 1_565 ? F3 Rb1 F1 107.30(17) 2_757 1_565 ? O4 Rb1 F1 64.9(2) . 1_565 ? F2 Rb1 F1 169.3(2) 2_667 1_565 ? O20 Rb1 F1 130.33(19) 1_565 1_565 ? F4 Rb1 F1 70.44(16) 1_565 1_565 ? F8 Rb1 O18 99.8(2) 1_565 2_767 ? F7 Rb1 O18 75.8(2) 2_757 2_767 ? F3 Rb1 O18 66.6(2) 2_757 2_767 ? O4 Rb1 O18 58.7(2) . 2_767 ? F2 Rb1 O18 128.9(2) 2_667 2_767 ? O20 Rb1 O18 169.0(3) 1_565 2_767 ? F4 Rb1 O18 106.3(2) 1_565 2_767 ? F1 Rb1 O18 47.86(19) 1_565 2_767 ? F8 Rb1 O3W 113.1(3) 1_565 2_667 ? F7 Rb1 O3W 54.9(3) 2_757 2_667 ? F3 Rb1 O3W 101.4(2) 2_757 2_667 ? O4 Rb1 O3W 122.9(2) . 2_667 ? F2 Rb1 O3W 91.4(3) 2_667 2_667 ? O20 Rb1 O3W 105.0(2) 1_565 2_667 ? F4 Rb1 O3W 67.7(2) 1_565 2_667 ? F1 Rb1 O3W 78.1(2) 1_565 2_667 ? O18 Rb1 O3W 64.2(2) 2_767 2_667 ? F8 Rb1 O4W 79.8(2) 1_565 1_565 ? F7 Rb1 O4W 111.3(2) 2_757 1_565 ? F3 Rb1 O4W 80.8(2) 2_757 1_565 ? O4 Rb1 O4W 77.8(2) . 1_565 ? F2 Rb1 O4W 66.2(2) 2_667 1_565 ? O20 Rb1 O4W 55.9(2) 1_565 1_565 ? F4 Rb1 O4W 109.5(2) 1_565 1_565 ? F1 Rb1 O4W 123.9(2) 1_565 1_565 ? O18 Rb1 O4W 135.1(2) 2_767 1_565 ? O3W Rb1 O4W 156.6(3) 2_667 1_565 ? F8 Rb1 O6 102.4(2) 1_565 2_667 ? F7 Rb1 O6 70.1(2) 2_757 2_667 ? F3 Rb1 O6 124.9(2) 2_757 2_667 ? O4 Rb1 O6 171.9(3) . 2_667 ? F2 Rb1 O6 62.0(2) 2_667 2_667 ? O20 Rb1 O6 55.7(2) 1_565 2_667 ? F4 Rb1 O6 48.90(19) 1_565 2_667 ? F1 Rb1 O6 108.6(2) 1_565 2_667 ? O18 Rb1 O6 113.4(2) 2_767 2_667 ? O3W Rb1 O6 49.3(2) 2_667 2_667 ? O4W Rb1 O6 110.3(2) 1_565 2_667 ? F6 Rb2 F1 133.3(2) . 2_757 ? F6 Rb2 F5 167.5(3) . 2_757 ? F1 Rb2 F5 56.12(18) 2_757 2_757 ? F6 Rb2 O11 78.9(2) . . ? F1 Rb2 O11 55.6(2) 2_757 . ? F5 Rb2 O11 107.6(2) 2_757 . ? F6 Rb2 F4 131.16(19) . 2_757 ? F1 Rb2 F4 76.32(17) 2_757 2_757 ? F5 Rb2 F4 54.32(18) 2_757 2_757 ? O11 Rb2 F4 124.0(2) . 2_757 ? F6 Rb2 O15 82.0(2) . 1_655 ? F1 Rb2 O15 120.1(2) 2_757 1_655 ? F5 Rb2 O15 100.0(2) 2_757 1_655 ? O11 Rb2 O15 133.2(3) . 1_655 ? F4 Rb2 O15 50.3(2) 2_757 1_655 ? F6 Rb2 F2 55.12(19) . 1_665 ? F1 Rb2 F2 168.4(2) 2_757 1_665 ? F5 Rb2 F2 114.30(18) 2_757 1_665 ? O11 Rb2 F2 129.2(2) . 1_665 ? F4 Rb2 F2 103.78(18) 2_757 1_665 ? O15 Rb2 F2 65.7(2) 1_655 1_665 ? F6 Rb2 O4W 112.7(3) . 2_767 ? F1 Rb2 O4W 101.4(2) 2_757 2_767 ? F5 Rb2 O4W 54.8(2) 2_757 2_767 ? O11 Rb2 O4W 122.6(2) . 2_767 ? F4 Rb2 O4W 91.1(2) 2_757 2_767 ? O15 Rb2 O4W 104.1(2) 1_655 2_767 ? F2 Rb2 O4W 67.0(2) 1_665 2_767 ? F6 Rb2 F3 53.86(18) . . ? F1 Rb2 F3 107.41(17) 2_757 . ? F5 Rb2 F3 118.53(18) 2_757 . ? O11 Rb2 F3 64.9(2) . . ? F4 Rb2 F3 168.8(2) 2_757 . ? O15 Rb2 F3 130.4(2) 1_655 . ? F2 Rb2 F3 70.40(16) 1_665 . ? O4W Rb2 F3 77.9(2) 2_767 . ? F6 Rb2 O12 100.1(2) . 2_757 ? F1 Rb2 O12 66.5(2) 2_757 2_757 ? F5 Rb2 O12 75.56(19) 2_757 2_757 ? O11 Rb2 O12 58.0(2) . 2_757 ? F4 Rb2 O12 128.7(2) 2_757 2_757 ? O15 Rb2 O12 168.6(3) 1_655 2_757 ? F2 Rb2 O12 106.2(2) 1_665 2_757 ? O4W Rb2 O12 64.6(2) 2_767 2_757 ? F3 Rb2 O12 47.73(18) . 2_757 ? F6 Rb2 O3W 78.3(3) . 1_655 ? F1 Rb2 O3W 82.3(2) 2_757 1_655 ? F5 Rb2 O3W 113.2(3) 2_757 1_655 ? O11 Rb2 O3W 78.3(2) . 1_655 ? F4 Rb2 O3W 67.6(2) 2_757 1_655 ? O15 Rb2 O3W 56.1(2) 1_655 1_655 ? F2 Rb2 O3W 108.6(2) 1_665 1_655 ? O4W Rb2 O3W 157.1(2) 2_767 1_655 ? F3 Rb2 O3W 123.0(2) . 1_655 ? O12 Rb2 O3W 135.3(2) 2_757 1_655 ? F6 Rb2 O10 101.9(2) . 2_767 ? F1 Rb2 O10 124.7(2) 2_757 2_767 ? F5 Rb2 O10 69.89(19) 2_757 2_767 ? O11 Rb2 O10 170.6(3) . 2_767 ? F4 Rb2 O10 62.5(2) 2_757 2_767 ? O15 Rb2 O10 55.9(2) 1_655 2_767 ? F2 Rb2 O10 48.44(18) 1_665 2_767 ? O4W Rb2 O10 48.3(2) 2_767 2_767 ? F3 Rb2 O10 107.82(19) . 2_767 ? O12 Rb2 O10 112.8(2) 2_757 2_767 ? O3W Rb2 O10 111.1(2) 1_655 2_767 ? O8 Ga1 O3 108.2(4) . . ? O8 Ga1 O14 91.4(4) . . ? O3 Ga1 O14 93.6(4) . . ? O8 Ga1 F1 88.9(3) . . ? O3 Ga1 F1 88.6(3) . . ? O14 Ga1 F1 177.6(3) . . ? O8 Ga1 F8 88.3(3) . . ? O3 Ga1 F8 163.0(3) . . ? O14 Ga1 F8 90.2(3) . . ? F1 Ga1 F8 87.5(3) . . ? O8 Ga1 F5 161.6(3) . . ? O3 Ga1 F5 89.6(3) . . ? O14 Ga1 F5 92.4(3) . . ? F1 Ga1 F5 86.6(3) . . ? F8 Ga1 F5 73.6(3) . . ? O8 Ga1 Rb2 131.9(3) . 2_757 ? O3 Ga1 Rb2 80.9(3) . 2_757 ? O14 Ga1 Rb2 136.1(2) . 2_757 ? F1 Ga1 Rb2 43.37(19) . 2_757 ? F8 Ga1 Rb2 84.9(2) . 2_757 ? F5 Ga1 Rb2 44.39(19) . 2_757 ? O8 Ga1 Rb1 76.8(3) . 1_545 ? O3 Ga1 Rb1 140.8(3) . 1_545 ? O14 Ga1 Rb1 125.5(3) . 1_545 ? F1 Ga1 Rb1 52.3(2) . 1_545 ? F8 Ga1 Rb1 37.5(2) . 1_545 ? F5 Ga1 Rb1 86.28(19) . 1_545 ? Rb2 Ga1 Rb1 69.21(4) 2_757 1_545 ? O19 Ga2 O1 89.9(3) . . ? O19 Ga2 O9 92.3(4) . . ? O1 Ga2 O9 108.2(3) . . ? O19 Ga2 F4 179.2(4) . . ? O1 Ga2 F4 89.3(3) . . ? O9 Ga2 F4 88.1(3) . . ? O19 Ga2 F5 91.9(3) . . ? O1 Ga2 F5 88.4(3) . . ? O9 Ga2 F5 162.9(3) . . ? F4 Ga2 F5 87.9(3) . . ? O19 Ga2 F8 91.8(3) . . ? O1 Ga2 F8 162.5(3) . . ? O9 Ga2 F8 89.1(3) . . ? F4 Ga2 F8 88.9(3) . . ? F5 Ga2 F8 74.1(3) . . ? O19 Ga2 Rb1 128.9(2) . 1_545 ? O1 Ga2 Rb1 141.2(2) . 1_545 ? O9 Ga2 Rb1 75.5(3) . 1_545 ? F4 Ga2 Rb1 51.9(2) . 1_545 ? F5 Ga2 Rb1 89.0(2) . 1_545 ? F8 Ga2 Rb1 39.9(2) . 1_545 ? O19 Ga2 Rb2 132.7(3) . 2_757 ? O1 Ga2 Rb2 84.0(3) . 2_757 ? O9 Ga2 Rb2 134.0(3) . 2_757 ? F4 Ga2 Rb2 46.9(2) . 2_757 ? F5 Ga2 Rb2 41.32(19) . 2_757 ? F8 Ga2 Rb2 82.0(2) . 2_757 ? Rb1 Ga2 Rb2 69.02(4) 1_545 2_757 ? O7 Ga3 O2 107.5(3) . . ? O7 Ga3 O13 91.8(4) . . ? O2 Ga3 O13 90.1(4) . . ? O7 Ga3 F2 88.4(3) . . ? O2 Ga3 F2 89.1(3) . . ? O13 Ga3 F2 179.2(3) . . ? O7 Ga3 F6 89.0(3) . 1_445 ? O2 Ga3 F6 163.3(3) . 1_445 ? O13 Ga3 F6 91.6(3) . 1_445 ? F2 Ga3 F6 89.2(3) . 1_445 ? O7 Ga3 F7 163.3(3) . 1_445 ? O2 Ga3 F7 88.6(3) . 1_445 ? O13 Ga3 F7 92.4(3) . 1_445 ? F2 Ga3 F7 87.6(3) . 1_445 ? F6 Ga3 F7 74.7(3) 1_445 1_445 ? O7 Ga3 Rb2 75.9(2) . 1_445 ? O2 Ga3 Rb2 141.5(3) . 1_445 ? O13 Ga3 Rb2 128.4(3) . 1_445 ? F2 Ga3 Rb2 52.4(2) . 1_445 ? F6 Ga3 Rb2 39.5(2) 1_445 1_445 ? F7 Ga3 Rb2 88.9(2) 1_445 1_445 ? O7 Ga3 Rb1 134.5(3) . 2_647 ? O2 Ga3 Rb1 84.1(2) . 2_647 ? O13 Ga3 Rb1 132.8(3) . 2_647 ? F2 Ga3 Rb1 47.1(2) . 2_647 ? F6 Ga3 Rb1 82.5(2) 1_445 2_647 ? F7 Ga3 Rb1 40.9(2) 1_445 2_647 ? Rb2 Ga3 Rb1 69.40(4) 1_445 2_647 ? O5 Ga4 O16 107.8(4) . . ? O5 Ga4 O17 93.5(4) . . ? O16 Ga4 O17 91.8(4) . . ? O5 Ga4 F3 88.2(3) . . ? O16 Ga4 F3 88.1(3) . . ? O17 Ga4 F3 178.2(3) . . ? O5 Ga4 F7 89.7(3) . . ? O16 Ga4 F7 161.7(4) . . ? O17 Ga4 F7 92.3(3) . . ? F3 Ga4 F7 87.2(3) . . ? O5 Ga4 F6 163.5(3) . . ? O16 Ga4 F6 88.2(3) . . ? O17 Ga4 F6 89.8(3) . . ? F3 Ga4 F6 88.4(3) . . ? F7 Ga4 F6 74.0(3) . . ? O5 Ga4 Rb1 80.7(3) . 2_757 ? O16 Ga4 Rb1 131.9(3) . 2_757 ? O17 Ga4 Rb1 135.8(3) . 2_757 ? F3 Ga4 Rb1 44.1(2) . 2_757 ? F7 Ga4 Rb1 44.3(2) . 2_757 ? F6 Ga4 Rb1 85.7(2) . 2_757 ? O5 Ga4 Rb2 141.0(3) . . ? O16 Ga4 Rb2 76.3(3) . . ? O17 Ga4 Rb2 125.5(3) . . ? F3 Ga4 Rb2 52.8(2) . . ? F7 Ga4 Rb2 86.8(2) . . ? F6 Ga4 Rb2 37.9(2) . . ? Rb1 Ga4 Rb2 69.97(4) 2_757 . ? O11 Ga5 O11 94.5(6) . 2_757 ? O11 Ga5 O18 84.0(4) . . ? O11 Ga5 O18 177.1(4) 2_757 . ? O11 Ga5 O18 177.1(4) . 2_757 ? O11 Ga5 O18 84.0(4) 2_757 2_757 ? O18 Ga5 O18 97.6(6) . 2_757 ? O11 Ga5 F1 92.9(3) . . ? O11 Ga5 F1 88.2(3) 2_757 . ? O18 Ga5 F1 94.4(3) . . ? O18 Ga5 F1 84.6(3) 2_757 . ? O11 Ga5 F1 88.2(3) . 2_757 ? O11 Ga5 F1 92.9(3) 2_757 2_757 ? O18 Ga5 F1 84.6(3) . 2_757 ? O18 Ga5 F1 94.4(3) 2_757 2_757 ? F1 Ga5 F1 178.4(4) . 2_757 ? O11 Ga5 Rb2 45.8(2) . . ? O11 Ga5 Rb2 93.1(3) 2_757 . ? O18 Ga5 Rb2 84.1(2) . . ? O18 Ga5 Rb2 136.7(3) 2_757 . ? F1 Ga5 Rb2 138.6(2) . . ? F1 Ga5 Rb2 42.5(2) 2_757 . ? O11 Ga5 Rb2 93.1(3) . 2_757 ? O11 Ga5 Rb2 45.8(2) 2_757 2_757 ? O18 Ga5 Rb2 136.7(3) . 2_757 ? O18 Ga5 Rb2 84.1(2) 2_757 2_757 ? F1 Ga5 Rb2 42.5(2) . 2_757 ? F1 Ga5 Rb2 138.6(2) 2_757 2_757 ? Rb2 Ga5 Rb2 123.34(8) . 2_757 ? O12 Ga6 O12 96.6(5) . 2_757 ? O12 Ga6 O4 177.1(3) . 2_757 ? O12 Ga6 O4 84.1(4) 2_757 2_757 ? O12 Ga6 O4 84.1(4) . . ? O12 Ga6 O4 177.1(3) 2_757 . ? O4 Ga6 O4 95.3(5) 2_757 . ? O12 Ga6 F3 85.0(3) . 2_757 ? O12 Ga6 F3 94.2(3) 2_757 2_757 ? O4 Ga6 F3 92.2(3) 2_757 2_757 ? O4 Ga6 F3 88.7(3) . 2_757 ? O12 Ga6 F3 94.2(3) . . ? O12 Ga6 F3 85.0(3) 2_757 . ? O4 Ga6 F3 88.7(3) 2_757 . ? O4 Ga6 F3 92.2(3) . . ? F3 Ga6 F3 178.7(4) 2_757 . ? O12 Ga6 Rb1 136.5(2) . 2_757 ? O12 Ga6 Rb1 84.8(2) 2_757 2_757 ? O4 Ga6 Rb1 46.3(2) 2_757 2_757 ? O4 Ga6 Rb1 92.7(2) . 2_757 ? F3 Ga6 Rb1 138.4(2) 2_757 2_757 ? F3 Ga6 Rb1 42.5(2) . 2_757 ? O12 Ga6 Rb1 84.8(2) . . ? O12 Ga6 Rb1 136.5(2) 2_757 . ? O4 Ga6 Rb1 92.7(2) 2_757 . ? O4 Ga6 Rb1 46.3(2) . . ? F3 Ga6 Rb1 42.5(2) 2_757 . ? F3 Ga6 Rb1 138.4(2) . . ? Rb1 Ga6 Rb1 122.95(8) 2_757 . ? O15 Ga7 O15 96.5(6) 2_657 . ? O15 Ga7 O6 176.2(4) 2_657 . ? O15 Ga7 O6 85.0(4) . . ? O15 Ga7 O6 85.0(4) 2_657 2_657 ? O15 Ga7 O6 176.2(4) . 2_657 ? O6 Ga7 O6 93.7(5) . 2_657 ? O15 Ga7 F4 84.4(3) 2_657 . ? O15 Ga7 F4 95.1(3) . . ? O6 Ga7 F4 92.0(3) . . ? O6 Ga7 F4 88.5(3) 2_657 . ? O15 Ga7 F4 95.1(3) 2_657 2_657 ? O15 Ga7 F4 84.4(3) . 2_657 ? O6 Ga7 F4 88.5(3) . 2_657 ? O6 Ga7 F4 92.0(3) 2_657 2_657 ? F4 Ga7 F4 179.3(5) . 2_657 ? O20 Ga8 O20 96.8(5) 2_657 . ? O20 Ga8 O10 177.0(4) 2_657 . ? O20 Ga8 O10 84.5(3) . . ? O20 Ga8 O10 84.5(3) 2_657 2_657 ? O20 Ga8 O10 177.0(4) . 2_657 ? O10 Ga8 O10 94.3(5) . 2_657 ? O20 Ga8 F2 85.2(3) 2_657 . ? O20 Ga8 F2 94.5(3) . . ? O10 Ga8 F2 91.9(3) . . ? O10 Ga8 F2 88.4(3) 2_657 . ? O20 Ga8 F2 94.5(3) 2_657 2_657 ? O20 Ga8 F2 85.2(3) . 2_657 ? O10 Ga8 F2 88.4(3) . 2_657 ? O10 Ga8 F2 91.9(3) 2_657 2_657 ? F2 Ga8 F2 179.6(5) . 2_657 ? O18 P1 O4 111.9(5) . 1_545 ? O18 P1 O5 110.7(5) . 1_545 ? O4 P1 O5 110.1(5) 1_545 1_545 ? O18 P1 O8 110.9(6) . . ? O4 P1 O8 109.0(5) 1_545 . ? O5 P1 O8 103.9(5) 1_545 . ? O12 P2 O3 110.9(5) . . ? O12 P2 O16 111.1(6) . . ? O3 P2 O16 103.8(5) . . ? O12 P2 O11 110.2(5) . . ? O3 P2 O11 110.9(5) . . ? O16 P2 O11 109.7(5) . . ? O12 P2 Rb2 104.1(3) . . ? O3 P2 Rb2 141.1(4) . . ? O16 P2 Rb2 78.0(3) . . ? O11 P2 Rb2 38.1(3) . . ? O6 P3 O9 111.4(5) . . ? O6 P3 O20 109.1(5) . . ? O9 P3 O20 110.5(5) . . ? O6 P3 O2 110.6(5) . . ? O9 P3 O2 104.3(5) . . ? O20 P3 O2 110.9(5) . . ? O6 P3 Rb1 102.0(4) . 1_545 ? O9 P3 Rb1 74.3(3) . 1_545 ? O20 P3 Rb1 43.4(3) . 1_545 ? O2 P3 Rb1 144.9(4) . 1_545 ? O10 P4 O15 110.2(5) 1_565 . ? O10 P4 O7 111.2(5) 1_565 1_565 ? O15 P4 O7 111.4(5) . 1_565 ? O10 P4 O1 109.5(5) 1_565 . ? O15 P4 O1 110.5(5) . . ? O7 P4 O1 103.9(5) 1_565 . ? O10 P4 Rb2 103.2(3) 1_565 1_455 ? O15 P4 Rb2 43.3(3) . 1_455 ? O7 P4 Rb2 75.5(3) 1_565 1_455 ? O1 P4 Rb2 144.8(4) . 1_455 ? O19 P5 O14 110.0(5) . . ? O19 P5 O22 107.6(5) . . ? O14 P5 O22 110.0(5) . . ? O19 P5 O1H 109.4(5) . . ? O14 P5 O1H 109.5(5) . . ? O22 P5 O1H 110.3(6) . . ? O17 P6 O13 110.5(5) 1_445 . ? O17 P6 O21 110.3(5) 1_445 . ? O13 P6 O21 107.3(5) . . ? O17 P6 O2H 110.7(5) 1_445 . ? O13 P6 O2H 108.5(5) . . ? O21 P6 O2H 109.5(5) . . ? Ga1 F1 Ga5 126.9(3) . . ? Ga1 F1 Rb2 108.7(3) . 2_757 ? Ga5 F1 Rb2 109.4(3) . 2_757 ? Ga1 F1 Rb1 99.0(2) . 1_545 ? Ga5 F1 Rb1 112.2(3) . 1_545 ? Rb2 F1 Rb1 95.92(17) 2_757 1_545 ? Ga3 F2 Ga8 127.5(3) . . ? Ga3 F2 Rb1 105.1(3) . 2_647 ? Ga8 F2 Rb1 111.7(3) . 2_647 ? Ga3 F2 Rb2 98.2(2) . 1_445 ? Ga8 F2 Rb2 114.7(3) . 1_445 ? Rb1 F2 Rb2 93.81(16) 2_647 1_445 ? Ga4 F3 Ga6 127.7(3) . . ? Ga4 F3 Rb1 107.9(3) . 2_757 ? Ga6 F3 Rb1 109.6(3) . 2_757 ? Ga4 F3 Rb2 98.6(2) . . ? Ga6 F3 Rb2 111.9(3) . . ? Rb1 F3 Rb2 96.32(18) 2_757 . ? Ga2 F4 Ga7 126.8(3) . . ? Ga2 F4 Rb2 105.4(3) . 2_757 ? Ga7 F4 Rb2 112.0(3) . 2_757 ? Ga2 F4 Rb1 98.7(2) . 1_545 ? Ga7 F4 Rb1 114.7(3) . 1_545 ? Rb2 F4 Rb1 93.70(17) 2_757 1_545 ? Ga2 F5 Ga1 103.0(3) . . ? Ga2 F5 Rb2 111.9(3) . 2_757 ? Ga1 F5 Rb2 106.8(3) . 2_757 ? Ga3 F6 Ga4 102.9(3) 1_665 . ? Ga3 F6 Rb2 113.3(3) 1_665 . ? Ga4 F6 Rb2 115.7(3) . . ? Ga3 F7 Ga4 102.9(3) 1_665 . ? Ga3 F7 Rb1 112.5(3) 1_665 2_757 ? Ga4 F7 Rb1 106.8(3) . 2_757 ? Ga2 F8 Ga1 103.5(3) . . ? Ga2 F8 Rb1 112.6(3) . 1_545 ? Ga1 F8 Rb1 116.5(3) . 1_545 ? P4 O1 Ga2 136.3(5) . . ? P3 O2 Ga3 135.8(5) . . ? P2 O3 Ga1 135.8(5) . . ? P1 O4 Ga6 124.6(5) 1_565 . ? P1 O4 Rb1 123.5(4) 1_565 . ? Ga6 O4 Rb1 105.9(3) . . ? P1 O5 Ga4 136.4(5) 1_565 . ? P3 O6 Ga7 127.3(5) . . ? P3 O6 Rb1 118.6(5) . 2_647 ? Ga7 O6 Rb1 105.7(3) . 2_647 ? P4 O7 Ga3 134.4(6) 1_545 . ? P1 O8 Ga1 135.8(6) . . ? P3 O9 Ga2 135.3(6) . . ? P4 O10 Ga8 126.2(5) 1_545 . ? P4 O10 Rb2 118.3(4) 1_545 2_747 ? Ga8 O10 Rb2 106.2(3) . 2_747 ? P2 O11 Ga5 124.9(5) . . ? P2 O11 Rb2 123.5(5) . . ? Ga5 O11 Rb2 106.6(3) . . ? P2 O12 Ga6 123.9(5) . . ? P2 O12 Rb2 113.7(4) . 2_757 ? Ga6 O12 Rb2 111.3(3) . 2_757 ? P6 O13 Ga3 132.9(5) . . ? P5 O14 Ga1 134.7(5) . . ? P4 O15 Ga7 124.7(5) . . ? P4 O15 Rb2 117.0(4) . 1_455 ? Ga7 O15 Rb2 112.9(3) . 1_455 ? P2 O16 Ga4 136.6(6) . . ? P6 O17 Ga4 135.1(5) 1_665 . ? P1 O18 Ga5 123.4(5) . . ? P1 O18 Rb1 113.4(5) . 2_747 ? Ga5 O18 Rb1 111.2(4) . 2_747 ? P5 O19 Ga2 133.9(5) . . ? P3 O20 Ga8 125.1(5) . . ? P3 O20 Rb1 117.1(4) . 1_545 ? Ga8 O20 Rb1 112.3(3) . 1_545 ? Rb1 O3W Rb2 85.6(3) 2_647 1_455 ? Rb2 O4W Rb1 87.2(3) 2_747 1_545 ? N1 C1 C2 111.4(10) . . ? C1 C2 C3 112.9(11) . 2_656 ? C2 C3 C4 116.1(13) 2_656 . ? C5 C4 C3 109.9(16) 1_565 . ? C4 C5 N2 112.7(16) 1_545 . ? N1A C1A C2A 113.0(12) . 1_565 ? C3A C2A C1A 115.0(16) 1_545 1_545 ? C2A C3A C4A 105.6(17) 1_565 . ? C5A C4A C3A 106(2) 2_656 . ? C4A C5A N2A 115(2) 2_656 . ? _diffrn_measured_fraction_theta_max 0.913 _diffrn_reflns_theta_full 29.85 _diffrn_measured_fraction_theta_full 0.913 _refine_diff_density_max 4.245 _refine_diff_density_min -1.866 _refine_diff_density_rms 0.289