Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Cowley, Alan H.' 'Gorden, John D.' 'Hardman, Ned J.' 'Macdonald, Charles L. B.' 'Power, Philip P.' _publ_contact_author_name 'Ned J Hardman' _publ_contact_author_address ; NO ADDRESS AS YET UNITED STATES OF AMERICA ; _publ_contact_author_email 'njhardman@ucdavis.edu' _publ_section_title ; Gallium-boron donor-acceptor bonds ; data_nh25 _database_code_CSD 168666 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NacNacGa-B(ArF5)3 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H41 B F15 Ga N2' _chemical_formula_weight 999.35 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 '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' '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 'P 2~1~/c' 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 18.1799(15) _cell_length_b 23.8400(19) _cell_length_c 21.5818(18) _cell_angle_alpha 90.00 _cell_angle_beta 111.279(2) _cell_angle_gamma 90.00 _cell_volume 8716.0(12) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 937 _cell_measurement_theta_min 3.48 _cell_measurement_theta_max 25.16 _exptl_crystal_description parrallelipiped _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4064 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6675 _exptl_absorpt_correction_T_max 0.8673 _exptl_absorpt_process_details 'SADABS 2.0 (Sheldrick, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker SMART 1000' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number '50 frames remeasured' _diffrn_standards_interval_count ? _diffrn_standards_interval_time 'frames measured at beginning and end of data collection' _diffrn_standards_decay_% <0.1 _diffrn_reflns_number 90018 _diffrn_reflns_av_R_equivalents 0.0968 _diffrn_reflns_av_sigmaI/netI 0.0765 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 26.38 _reflns_number_total 17805 _reflns_number_gt 11235 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5, XP (Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0551P)^2^+1.3146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17805 _refine_ls_number_parameters 1209 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1138 _refine_ls_wR_factor_gt 0.0924 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.948 _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 Ga2 Ga 0.04982(2) 0.314824(13) 0.320816(16) 0.01452(9) Uani 1 1 d . . . Ga1 Ga 0.554937(19) 0.332420(13) 0.814716(16) 0.01423(9) Uani 1 1 d . . . F21 F 0.21847(10) 0.28216(7) 0.36082(8) 0.0219(4) Uani 1 1 d . . . F16 F -0.05232(10) 0.33680(7) 0.36630(8) 0.0201(4) Uani 1 1 d . . . F6 F 0.55360(10) 0.46722(7) 0.84734(9) 0.0212(4) Uani 1 1 d . . . F11 F 0.73487(11) 0.31339(7) 0.86973(9) 0.0224(4) Uani 1 1 d . . . F23 F 0.33927(11) 0.16536(8) 0.54415(9) 0.0284(5) Uani 1 1 d . . . F13 F 0.82995(12) 0.17849(8) 1.03804(10) 0.0339(5) Uani 1 1 d . . . F20 F 0.17143(11) 0.41241(8) 0.53703(9) 0.0261(4) Uani 1 1 d . . . F1 F 0.44204(10) 0.35831(7) 0.84852(9) 0.0224(4) Uani 1 1 d . . . F15 F 0.62877(11) 0.29996(8) 1.03967(9) 0.0258(4) Uani 1 1 d . . . F10 F 0.79758(10) 0.38882(7) 0.98403(9) 0.0221(4) Uani 1 1 d . . . F25 F 0.15972(10) 0.30073(8) 0.55674(9) 0.0235(4) Uani 1 1 d . . . F26 F 0.05962(11) 0.45456(7) 0.35796(9) 0.0245(4) Uani 1 1 d . . . F12 F 0.83328(11) 0.22892(7) 0.92529(10) 0.0279(5) Uani 1 1 d . . . F5 F 0.65608(11) 0.41351(8) 1.04246(9) 0.0257(4) Uani 1 1 d . . . F22 F 0.32145(11) 0.20082(8) 0.41964(9) 0.0266(4) Uani 1 1 d . . . F17 F -0.14540(10) 0.38961(8) 0.41890(10) 0.0282(5) Uani 1 1 d . . . F8 F 0.78387(12) 0.57551(8) 0.91690(10) 0.0307(5) Uani 1 1 d . . . F19 F 0.07687(12) 0.46334(8) 0.58894(10) 0.0336(5) Uani 1 1 d . . . F7 F 0.62545(11) 0.56472(7) 0.84811(9) 0.0282(5) Uani 1 1 d . . . F24 F 0.25667(11) 0.21723(8) 0.61086(9) 0.0287(5) Uani 1 1 d . . . F9 F 0.86730(11) 0.48527(8) 0.98387(10) 0.0308(5) Uani 1 1 d . . . F30 F 0.30659(11) 0.36275(8) 0.45670(9) 0.0295(5) Uani 1 1 d . . . F2 F 0.34271(11) 0.40866(8) 0.89675(11) 0.0335(5) Uani 1 1 d . . . N3 N -0.01001(14) 0.34725(10) 0.23420(12) 0.0139(5) Uani 1 1 d . . . F27 F 0.13554(13) 0.55024(8) 0.35905(10) 0.0369(5) Uani 1 1 d . . . F3 F 0.39559(13) 0.45620(8) 1.01903(11) 0.0379(5) Uani 1 1 d . . . N4 N 0.01448(15) 0.23879(10) 0.29680(12) 0.0159(6) Uani 1 1 d . . . F18 F -0.08329(12) 0.45288(8) 0.53041(10) 0.0363(5) Uani 1 1 d . . . F4 F 0.55368(13) 0.45752(8) 1.09206(10) 0.0356(5) Uani 1 1 d . . . F29 F 0.37891(12) 0.45797(10) 0.45923(11) 0.0458(6) Uani 1 1 d . . . N2 N 0.53100(15) 0.25456(10) 0.78780(12) 0.0159(6) Uani 1 1 d . . . F14 F 0.72552(12) 0.21573(8) 1.09258(9) 0.0331(5) Uani 1 1 d . . . F28 F 0.29627(14) 0.55428(9) 0.41345(11) 0.0483(6) Uani 1 1 d . . . C42 C 0.67663(18) 0.31167(12) 0.95101(15) 0.0157(6) Uani 1 1 d . . . C47 C 0.67790(18) 0.28427(13) 1.00859(15) 0.0175(7) Uani 1 1 d . . . B1 B 0.6211(2) 0.36396(14) 0.91285(17) 0.0144(7) Uani 1 1 d . . . N1 N 0.50028(15) 0.36450(10) 0.72732(12) 0.0176(6) Uani 1 1 d . . . C38 C 0.66823(19) 0.52024(13) 0.87931(15) 0.0193(7) Uani 1 1 d . . . C53 C 0.01004(18) 0.40381(12) 0.22162(15) 0.0174(7) Uani 1 1 d . . . C70 C 0.05146(18) 0.17137(12) 0.39068(15) 0.0178(7) Uani 1 1 d . . . C78 C -0.01627(19) 0.36733(12) 0.42346(15) 0.0179(7) Uani 1 1 d . . . C6 C 0.51643(19) 0.42283(12) 0.71596(15) 0.0179(7) Uani 1 1 d . . . C36 C 0.67095(18) 0.42087(12) 0.91113(14) 0.0144(6) Uani 1 1 d . . . C23 C 0.63606(18) 0.18368(12) 0.81046(16) 0.0182(7) Uani 1 1 d . . . C11 C 0.5925(2) 0.43595(13) 0.71729(15) 0.0205(7) Uani 1 1 d . . . C88 C 0.19587(18) 0.27667(13) 0.51858(15) 0.0178(7) Uani 1 1 d . . . C21 C 0.66754(18) 0.12442(13) 0.90752(16) 0.0213(7) Uani 1 1 d . . . H21A H 0.6990 0.0955 0.9346 0.026 Uiso 1 1 calc R . . C65 C 0.06251(18) 0.19249(12) 0.33397(15) 0.0171(7) Uani 1 1 d . . . C91 C 0.1772(2) 0.50357(14) 0.38293(16) 0.0284(8) Uani 1 1 d . . . B2 B 0.1254(2) 0.34780(15) 0.41468(17) 0.0155(7) Uani 1 1 d . . . C77 C 0.06533(18) 0.37128(12) 0.44985(15) 0.0160(7) Uani 1 1 d . . . C62 C -0.12506(19) 0.43881(13) 0.22001(16) 0.0212(7) Uani 1 1 d . . . H62A H -0.1342 0.3976 0.2221 0.025 Uiso 1 1 calc R . . C37 C 0.63237(18) 0.46901(13) 0.87916(15) 0.0170(7) Uani 1 1 d . . . C50 C -0.05113(18) 0.22628(12) 0.24418(15) 0.0169(7) Uani 1 1 d . . . C59 C 0.14070(19) 0.36442(13) 0.22249(16) 0.0218(7) Uani 1 1 d . . . H59A H 0.1351 0.3373 0.2559 0.026 Uiso 1 1 calc R . . C48 C -0.06494(18) 0.31894(13) 0.18593(15) 0.0182(7) Uani 1 1 d . . . C84 C 0.22563(18) 0.26659(13) 0.42373(15) 0.0181(7) Uani 1 1 d . . . C54 C 0.08526(19) 0.41295(13) 0.21848(15) 0.0188(7) Uani 1 1 d . . . C31 C 0.47404(18) 0.38285(12) 0.91044(16) 0.0174(7) Uani 1 1 d . . . C90 C 0.13919(19) 0.45285(13) 0.38247(15) 0.0214(7) Uani 1 1 d . . . C20 C 0.60918(18) 0.14919(12) 0.92469(15) 0.0186(7) Uani 1 1 d . . . H20A H 0.6004 0.1367 0.9632 0.022 Uiso 1 1 calc R . . C30 C 0.55442(18) 0.38333(12) 0.94352(15) 0.0167(7) Uani 1 1 d . . . C15 C 0.6560(2) 0.39131(13) 0.73211(17) 0.0239(8) Uani 1 1 d . . . H15A H 0.6500 0.3669 0.7677 0.029 Uiso 1 1 calc R . . C83 C 0.18248(18) 0.29570(13) 0.45443(15) 0.0170(7) Uani 1 1 d . . . C9 C 0.5487(2) 0.53155(13) 0.69019(17) 0.0275(8) Uani 1 1 d . . . H9A H 0.5592 0.5688 0.6801 0.033 Uiso 1 1 calc R . . C69 C 0.10280(19) 0.12949(13) 0.42660(16) 0.0207(7) Uani 1 1 d . . . H69A H 0.0979 0.1155 0.4661 0.025 Uiso 1 1 calc R . . C43 C 0.73046(18) 0.28982(12) 0.92569(15) 0.0173(7) Uani 1 1 d . . . C41 C 0.75137(18) 0.42999(12) 0.94634(15) 0.0165(7) Uani 1 1 d . . . C18 C 0.57801(18) 0.20946(12) 0.82979(15) 0.0158(7) Uani 1 1 d . . . C74 C -0.01534(19) 0.19059(13) 0.41225(16) 0.0202(7) Uani 1 1 d . . . H74A H -0.0504 0.2162 0.3772 0.024 Uiso 1 1 calc R . . C32 C 0.41981(19) 0.40715(13) 0.93399(18) 0.0237(8) Uani 1 1 d . . . C45 C 0.7812(2) 0.22149(13) 1.01011(17) 0.0240(8) Uani 1 1 d . . . C39 C 0.7476(2) 0.52595(13) 0.91406(16) 0.0202(7) Uani 1 1 d . . . C55 C 0.1044(2) 0.46733(14) 0.20781(16) 0.0255(8) Uani 1 1 d . . . H55A H 0.1544 0.4748 0.2050 0.031 Uiso 1 1 calc R . . C35 C 0.57788(19) 0.40965(13) 1.00506(16) 0.0203(7) Uani 1 1 d . . . C79 C -0.06655(19) 0.39381(13) 0.44902(16) 0.0203(7) Uani 1 1 d . . . C19 C 0.56270(18) 0.19233(12) 0.88630(15) 0.0169(7) Uani 1 1 d . . . C49 C -0.08880(18) 0.26429(13) 0.19429(16) 0.0194(7) Uani 1 1 d . . . H49A H -0.1369 0.2519 0.1616 0.023 Uiso 1 1 calc R . . C63 C -0.1919(2) 0.46302(14) 0.15934(17) 0.0288(8) Uani 1 1 d . . . H63A H -0.1878 0.4480 0.1185 0.043 Uiso 1 1 calc R . . H63B H -0.1875 0.5040 0.1594 0.043 Uiso 1 1 calc R . . H63C H -0.2430 0.4525 0.1615 0.043 Uiso 1 1 calc R . . C24 C 0.49689(19) 0.21909(13) 0.90512(16) 0.0228(7) Uani 1 1 d . . . H24A H 0.5026 0.2607 0.9034 0.027 Uiso 1 1 calc R . . C3 C 0.47614(19) 0.23990(13) 0.72941(16) 0.0205(7) Uani 1 1 d . . . C87 C 0.24689(19) 0.23355(13) 0.54854(15) 0.0204(7) Uani 1 1 d . . . C12 C 0.37614(19) 0.45136(13) 0.70735(16) 0.0236(7) Uani 1 1 d . . . H12A H 0.3701 0.4098 0.7099 0.028 Uiso 1 1 calc R . . C13 C 0.3688(2) 0.47780(14) 0.76962(17) 0.0283(8) Uani 1 1 d . . . H13A H 0.3175 0.4680 0.7719 0.043 Uiso 1 1 calc R . . H13B H 0.3731 0.5187 0.7675 0.043 Uiso 1 1 calc R . . H13C H 0.4110 0.4636 0.8093 0.043 Uiso 1 1 calc R . . C40 C 0.78990(19) 0.48033(13) 0.94818(15) 0.0206(7) Uani 1 1 d . . . C44 C 0.78249(18) 0.24646(13) 0.95343(16) 0.0212(7) Uani 1 1 d . . . C68 C 0.16040(19) 0.10800(13) 0.40613(16) 0.0224(7) Uani 1 1 d . . . H68A H 0.1950 0.0797 0.4316 0.027 Uiso 1 1 calc R . . C64 C -0.1284(2) 0.46590(14) 0.28329(17) 0.0278(8) Uani 1 1 d . . . H64A H -0.0876 0.4493 0.3223 0.042 Uiso 1 1 calc R . . H64B H -0.1804 0.4594 0.2858 0.042 Uiso 1 1 calc R . . H64C H -0.1191 0.5063 0.2823 0.042 Uiso 1 1 calc R . . C85 C 0.27860(18) 0.22451(13) 0.45193(16) 0.0198(7) Uani 1 1 d . . . C94 C 0.2591(2) 0.40744(14) 0.43084(15) 0.0222(7) Uani 1 1 d . . . C80 C -0.0356(2) 0.42597(13) 0.50506(17) 0.0249(8) Uani 1 1 d . . . C86 C 0.28921(19) 0.20742(13) 0.51536(17) 0.0226(7) Uani 1 1 d . . . C82 C 0.09283(19) 0.40458(13) 0.50661(16) 0.0206(7) Uani 1 1 d . . . C22 C 0.68062(18) 0.14129(13) 0.85135(16) 0.0197(7) Uani 1 1 d . . . H22A H 0.7210 0.1236 0.8402 0.024 Uiso 1 1 calc R . . C56 C 0.0521(2) 0.51102(14) 0.20114(17) 0.0292(8) Uani 1 1 d . . . H56A H 0.0669 0.5481 0.1944 0.035 Uiso 1 1 calc R . . C66 C 0.12010(18) 0.17052(12) 0.31103(15) 0.0182(7) Uani 1 1 d . . . C10 C 0.6069(2) 0.49094(13) 0.70391(16) 0.0243(8) Uani 1 1 d . . . H10A H 0.6576 0.5009 0.7042 0.029 Uiso 1 1 calc R . . C67 C 0.16791(18) 0.12774(13) 0.34810(16) 0.0199(7) Uani 1 1 d . . . H67A H 0.2066 0.1116 0.3335 0.024 Uiso 1 1 calc R . . C8 C 0.4756(2) 0.51797(14) 0.69119(16) 0.0266(8) Uani 1 1 d . . . H8A H 0.4365 0.5464 0.6828 0.032 Uiso 1 1 calc R . . C71 C 0.12987(19) 0.19088(13) 0.24711(16) 0.0214(7) Uani 1 1 d . . . H71A H 0.1124 0.2309 0.2404 0.026 Uiso 1 1 calc R . . C93 C 0.2993(2) 0.45681(16) 0.43283(17) 0.0301(9) Uani 1 1 d . . . C46 C 0.7287(2) 0.24066(13) 1.03748(15) 0.0227(7) Uani 1 1 d . . . C25 C 0.5011(2) 0.20388(15) 0.97543(18) 0.0327(9) Uani 1 1 d . . . H25A H 0.5545 0.2113 1.0073 0.049 Uiso 1 1 calc R . . H25B H 0.4886 0.1640 0.9770 0.049 Uiso 1 1 calc R . . H25C H 0.4630 0.2266 0.9869 0.049 Uiso 1 1 calc R . . C75 C -0.0653(2) 0.14043(14) 0.41959(18) 0.0292(8) Uani 1 1 d . . . H75A H -0.0851 0.1195 0.3777 0.044 Uiso 1 1 calc R . . H75B H -0.1099 0.1542 0.4305 0.044 Uiso 1 1 calc R . . H75C H -0.0325 0.1157 0.4552 0.044 Uiso 1 1 calc R . . C27 C 0.6522(2) 0.19794(13) 0.74757(16) 0.0232(7) Uani 1 1 d . . . H27A H 0.6153 0.2286 0.7236 0.028 Uiso 1 1 calc R . . C52 C -0.0860(2) 0.16848(13) 0.23835(16) 0.0237(7) Uani 1 1 d . . . H52A H -0.0443 0.1405 0.2451 0.036 Uiso 1 1 calc R . . H52B H -0.1266 0.1637 0.1940 0.036 Uiso 1 1 calc R . . H52C H -0.1097 0.1636 0.2721 0.036 Uiso 1 1 calc R . . C1 C 0.45539(19) 0.33460(13) 0.67523(15) 0.0198(7) Uani 1 1 d . . . C28 C 0.7368(2) 0.21807(15) 0.76181(19) 0.0331(9) Uani 1 1 d . . . H28A H 0.7467 0.2522 0.7890 0.050 Uiso 1 1 calc R . . H28B H 0.7437 0.2262 0.7197 0.050 Uiso 1 1 calc R . . H28C H 0.7740 0.1888 0.7858 0.050 Uiso 1 1 calc R . . C51 C -0.1038(2) 0.34380(13) 0.11756(15) 0.0240(8) Uani 1 1 d . . . H51A H -0.0738 0.3767 0.1130 0.036 Uiso 1 1 calc R . . H51B H -0.1578 0.3551 0.1113 0.036 Uiso 1 1 calc R . . H51C H -0.1049 0.3158 0.0840 0.036 Uiso 1 1 calc R . . C7 C 0.45736(19) 0.46329(13) 0.70425(15) 0.0210(7) Uani 1 1 d . . . C72 C 0.0777(2) 0.15801(16) 0.18612(17) 0.0348(9) Uani 1 1 d . . . H72A H 0.0221 0.1633 0.1802 0.052 Uiso 1 1 calc R . . H72B H 0.0909 0.1180 0.1925 0.052 Uiso 1 1 calc R . . H72C H 0.0866 0.1716 0.1466 0.052 Uiso 1 1 calc R . . C60 C 0.2281(2) 0.38085(15) 0.24549(17) 0.0294(8) Uani 1 1 d . . . H60A H 0.2427 0.4020 0.2872 0.044 Uiso 1 1 calc R . . H60B H 0.2368 0.4042 0.2114 0.044 Uiso 1 1 calc R . . H60C H 0.2605 0.3469 0.2526 0.044 Uiso 1 1 calc R . . C57 C -0.0213(2) 0.50145(14) 0.20423(16) 0.0263(8) Uani 1 1 d . . . H57A H -0.0568 0.5319 0.1989 0.032 Uiso 1 1 calc R . . C81 C 0.0453(2) 0.43109(13) 0.53455(16) 0.0233(8) Uani 1 1 d . . . C76 C 0.0153(2) 0.22278(14) 0.47817(16) 0.0247(8) Uani 1 1 d . . . H76A H 0.0397 0.2580 0.4721 0.037 Uiso 1 1 calc R . . H76B H 0.0545 0.1999 0.5120 0.037 Uiso 1 1 calc R . . H76C H -0.0288 0.2311 0.4926 0.037 Uiso 1 1 calc R . . C2 C 0.43910(19) 0.27777(13) 0.67883(16) 0.0235(7) Uani 1 1 d . . . H2A H 0.3971 0.2630 0.6418 0.028 Uiso 1 1 calc R . . C5 C 0.4510(2) 0.17941(12) 0.71391(17) 0.0255(8) Uani 1 1 d . . . H5A H 0.4746 0.1566 0.7540 0.038 Uiso 1 1 calc R . . H5B H 0.4688 0.1656 0.6789 0.038 Uiso 1 1 calc R . . H5C H 0.3934 0.1769 0.6987 0.038 Uiso 1 1 calc R . . C58 C -0.04431(19) 0.44731(13) 0.21519(15) 0.0197(7) Uani 1 1 d . . . C17 C 0.7403(2) 0.41516(15) 0.76002(18) 0.0325(9) Uani 1 1 d . . . H17A H 0.7446 0.4419 0.7956 0.049 Uiso 1 1 calc R . . H17B H 0.7519 0.4343 0.7244 0.049 Uiso 1 1 calc R . . H17C H 0.7780 0.3845 0.7778 0.049 Uiso 1 1 calc R . . C33 C 0.4470(2) 0.43191(14) 0.99536(18) 0.0277(8) Uani 1 1 d . . . C92 C 0.2580(2) 0.50534(15) 0.40952(17) 0.0307(9) Uani 1 1 d . . . C89 C 0.17708(19) 0.40243(13) 0.40670(15) 0.0208(7) Uani 1 1 d . . . C4 C 0.4202(2) 0.36046(14) 0.60709(16) 0.0316(9) Uani 1 1 d . . . H4A H 0.4559 0.3893 0.6019 0.047 Uiso 1 1 calc R . . H4B H 0.3692 0.3776 0.6018 0.047 Uiso 1 1 calc R . . H4C H 0.4124 0.3314 0.5732 0.047 Uiso 1 1 calc R . . C73 C 0.2156(2) 0.18889(15) 0.25005(18) 0.0320(9) Uani 1 1 d . . . H73A H 0.2501 0.2078 0.2905 0.048 Uiso 1 1 calc R . . H73B H 0.2192 0.2079 0.2110 0.048 Uiso 1 1 calc R . . H73C H 0.2322 0.1497 0.2505 0.048 Uiso 1 1 calc R . . C16 C 0.6449(2) 0.35313(15) 0.67203(18) 0.0344(9) Uani 1 1 d . . . H16A H 0.5951 0.3325 0.6608 0.052 Uiso 1 1 calc R . . H16B H 0.6889 0.3265 0.6830 0.052 Uiso 1 1 calc R . . H16C H 0.6436 0.3760 0.6340 0.052 Uiso 1 1 calc R . . C61 C 0.1154(2) 0.33361(14) 0.15551(17) 0.0286(8) Uani 1 1 d . . . H61A H 0.0616 0.3193 0.1441 0.043 Uiso 1 1 calc R . . H61B H 0.1515 0.3022 0.1588 0.043 Uiso 1 1 calc R . . H61C H 0.1171 0.3596 0.1209 0.043 Uiso 1 1 calc R . . C26 C 0.4142(2) 0.20351(15) 0.85585(18) 0.0301(8) Uani 1 1 d . . . H26A H 0.4064 0.2198 0.8122 0.045 Uiso 1 1 calc R . . H26B H 0.3742 0.2182 0.8721 0.045 Uiso 1 1 calc R . . H26C H 0.4095 0.1626 0.8519 0.045 Uiso 1 1 calc R . . C34 C 0.5263(2) 0.43271(13) 1.03197(16) 0.0239(8) Uani 1 1 d . . . C29 C 0.6368(2) 0.14653(15) 0.70081(17) 0.0343(9) Uani 1 1 d . . . H29A H 0.5833 0.1324 0.6918 0.051 Uiso 1 1 calc R . . H29B H 0.6752 0.1170 0.7221 0.051 Uiso 1 1 calc R . . H29C H 0.6422 0.1576 0.6589 0.051 Uiso 1 1 calc R . . C14 C 0.3087(2) 0.47316(15) 0.64582(18) 0.0318(9) Uani 1 1 d . . . H14A H 0.3149 0.4585 0.6056 0.048 Uiso 1 1 calc R . . H14B H 0.3100 0.5142 0.6453 0.048 Uiso 1 1 calc R . . H14C H 0.2580 0.4606 0.6473 0.048 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 Ga2 0.01430(18) 0.01481(17) 0.01229(17) -0.00087(14) 0.00225(14) -0.00070(14) Ga1 0.01439(17) 0.01365(17) 0.01263(17) -0.00132(14) 0.00251(14) -0.00015(14) F21 0.0216(10) 0.0289(10) 0.0154(9) 0.0013(8) 0.0070(8) 0.0025(8) F16 0.0187(9) 0.0217(10) 0.0173(9) -0.0071(8) 0.0034(8) -0.0030(7) F6 0.0149(9) 0.0226(10) 0.0206(10) 0.0001(8) -0.0003(8) 0.0025(7) F11 0.0265(10) 0.0240(10) 0.0195(10) 0.0053(8) 0.0119(9) 0.0051(8) F23 0.0232(10) 0.0277(11) 0.0296(11) 0.0084(9) 0.0039(9) 0.0073(8) F13 0.0342(12) 0.0223(11) 0.0319(12) 0.0064(9) -0.0038(10) 0.0052(9) F20 0.0208(10) 0.0351(11) 0.0183(10) -0.0077(8) 0.0020(8) -0.0084(8) F1 0.0168(10) 0.0236(10) 0.0226(10) -0.0058(8) 0.0021(8) -0.0016(8) F15 0.0321(11) 0.0304(11) 0.0186(10) 0.0016(8) 0.0133(9) -0.0032(9) F10 0.0166(10) 0.0233(10) 0.0210(10) 0.0025(8) 0.0004(8) 0.0007(8) F25 0.0221(10) 0.0333(11) 0.0163(10) 0.0019(8) 0.0084(8) 0.0041(8) F26 0.0272(11) 0.0213(10) 0.0223(10) 0.0003(8) 0.0056(9) 0.0025(8) F12 0.0226(11) 0.0256(10) 0.0346(12) -0.0005(9) 0.0094(9) 0.0073(8) F5 0.0261(11) 0.0324(11) 0.0163(10) -0.0063(8) 0.0050(9) -0.0080(8) F22 0.0240(11) 0.0292(11) 0.0273(11) -0.0011(8) 0.0102(9) 0.0064(8) F17 0.0172(10) 0.0301(11) 0.0384(12) -0.0023(9) 0.0113(9) -0.0006(8) F8 0.0379(12) 0.0221(10) 0.0305(11) -0.0005(9) 0.0104(10) -0.0129(9) F19 0.0454(13) 0.0316(11) 0.0242(11) -0.0130(9) 0.0129(10) -0.0059(9) F7 0.0368(12) 0.0158(10) 0.0254(11) 0.0040(8) 0.0034(9) 0.0039(8) F24 0.0250(11) 0.0396(12) 0.0203(10) 0.0125(9) 0.0066(9) 0.0035(9) F9 0.0183(10) 0.0357(12) 0.0323(12) -0.0018(9) 0.0018(9) -0.0093(9) F30 0.0160(10) 0.0374(12) 0.0296(11) 0.0069(9) 0.0017(9) -0.0039(8) F2 0.0174(10) 0.0290(11) 0.0553(14) -0.0013(10) 0.0145(10) 0.0000(8) N3 0.0137(13) 0.0149(13) 0.0116(13) -0.0006(10) 0.0027(11) -0.0003(10) F27 0.0573(15) 0.0200(11) 0.0318(12) 0.0025(9) 0.0143(11) -0.0028(10) F3 0.0456(14) 0.0306(12) 0.0551(15) -0.0060(10) 0.0391(12) 0.0039(10) N4 0.0161(14) 0.0150(13) 0.0155(14) -0.0002(10) 0.0042(12) 0.0007(10) F18 0.0400(13) 0.0356(12) 0.0437(13) -0.0097(10) 0.0277(11) 0.0036(10) F4 0.0616(15) 0.0290(11) 0.0234(11) -0.0111(9) 0.0239(11) -0.0054(10) F29 0.0254(12) 0.0606(15) 0.0443(14) 0.0054(11) 0.0040(11) -0.0237(11) N2 0.0178(14) 0.0138(13) 0.0142(13) -0.0018(10) 0.0037(11) -0.0008(10) F14 0.0420(13) 0.0323(11) 0.0203(11) 0.0117(9) 0.0055(10) -0.0047(9) F28 0.0638(16) 0.0364(13) 0.0430(14) 0.0010(11) 0.0174(13) -0.0308(12) C42 0.0161(16) 0.0126(15) 0.0158(16) -0.0009(12) 0.0028(13) -0.0048(12) C47 0.0165(17) 0.0198(17) 0.0144(16) -0.0035(13) 0.0034(14) -0.0059(13) B1 0.0139(18) 0.0165(18) 0.0120(17) -0.0045(14) 0.0037(15) -0.0059(14) N1 0.0212(15) 0.0112(13) 0.0159(14) -0.0005(10) 0.0012(12) -0.0006(11) C38 0.0284(19) 0.0161(16) 0.0144(16) 0.0011(13) 0.0089(15) 0.0040(14) C53 0.0213(17) 0.0158(16) 0.0124(16) 0.0016(12) 0.0029(14) -0.0014(13) C70 0.0153(16) 0.0165(16) 0.0187(17) -0.0011(13) 0.0027(14) -0.0041(13) C78 0.0221(18) 0.0153(16) 0.0161(16) -0.0016(13) 0.0065(14) -0.0033(13) C6 0.0218(18) 0.0145(16) 0.0133(16) 0.0012(12) 0.0014(14) -0.0001(13) C36 0.0155(16) 0.0174(16) 0.0105(15) -0.0009(12) 0.0049(13) -0.0008(12) C23 0.0167(16) 0.0144(16) 0.0217(17) -0.0016(13) 0.0049(14) -0.0032(12) C11 0.0275(19) 0.0202(17) 0.0106(16) -0.0037(13) 0.0030(14) 0.0007(14) C88 0.0109(15) 0.0266(18) 0.0157(16) -0.0026(13) 0.0045(13) -0.0018(13) C21 0.0175(17) 0.0147(16) 0.0231(18) 0.0000(13) -0.0027(15) -0.0012(13) C65 0.0146(16) 0.0149(16) 0.0178(17) -0.0009(12) 0.0012(14) -0.0010(12) C91 0.046(2) 0.0214(19) 0.0163(18) -0.0008(14) 0.0102(17) -0.0047(16) B2 0.0137(18) 0.0198(19) 0.0086(17) -0.0015(14) -0.0011(14) -0.0009(14) C77 0.0203(17) 0.0131(15) 0.0133(16) 0.0026(12) 0.0046(14) -0.0019(12) C62 0.0234(18) 0.0162(16) 0.0221(18) -0.0015(13) 0.0060(15) 0.0019(13) C37 0.0157(16) 0.0204(17) 0.0118(16) -0.0040(13) 0.0013(13) -0.0024(13) C50 0.0142(16) 0.0155(16) 0.0206(17) -0.0021(13) 0.0059(14) -0.0009(12) C59 0.0225(18) 0.0266(18) 0.0186(17) 0.0018(14) 0.0103(15) -0.0012(14) C48 0.0166(17) 0.0206(17) 0.0159(16) -0.0021(13) 0.0043(14) 0.0027(13) C84 0.0163(16) 0.0227(17) 0.0136(16) 0.0033(13) 0.0033(14) -0.0026(13) C54 0.0203(17) 0.0234(18) 0.0105(16) -0.0011(13) 0.0030(14) -0.0007(14) C31 0.0190(17) 0.0136(16) 0.0216(17) -0.0023(13) 0.0097(14) -0.0028(12) C90 0.0219(18) 0.0270(19) 0.0138(17) -0.0018(14) 0.0047(15) -0.0062(14) C20 0.0213(17) 0.0176(16) 0.0156(16) 0.0010(13) 0.0051(14) -0.0045(13) C30 0.0214(17) 0.0142(16) 0.0162(16) -0.0035(12) 0.0089(14) -0.0045(13) C15 0.032(2) 0.0215(18) 0.0245(19) 0.0044(14) 0.0178(17) 0.0023(15) C83 0.0136(16) 0.0198(16) 0.0162(16) -0.0010(13) 0.0035(14) -0.0055(13) C9 0.039(2) 0.0126(16) 0.030(2) 0.0028(14) 0.0100(18) -0.0029(15) C69 0.0207(17) 0.0204(17) 0.0183(17) 0.0014(13) 0.0038(15) -0.0043(13) C43 0.0185(17) 0.0158(16) 0.0155(16) 0.0000(12) 0.0038(14) -0.0030(13) C41 0.0176(16) 0.0184(16) 0.0131(16) 0.0018(13) 0.0049(14) 0.0025(13) C18 0.0176(16) 0.0091(15) 0.0157(16) -0.0029(12) -0.0001(13) -0.0021(12) C74 0.0205(17) 0.0214(17) 0.0189(17) 0.0024(14) 0.0073(14) 0.0008(13) C32 0.0195(18) 0.0176(17) 0.037(2) 0.0023(15) 0.0136(16) -0.0022(13) C45 0.0228(18) 0.0136(16) 0.0243(19) 0.0034(14) -0.0050(15) 0.0022(13) C39 0.0273(19) 0.0163(16) 0.0183(17) -0.0023(13) 0.0099(15) -0.0084(14) C55 0.0265(19) 0.0273(19) 0.0230(19) 0.0008(15) 0.0094(16) -0.0070(15) C35 0.0251(18) 0.0169(16) 0.0209(18) -0.0017(13) 0.0109(15) -0.0068(13) C79 0.0205(18) 0.0161(16) 0.0243(18) 0.0009(14) 0.0080(15) 0.0006(13) C19 0.0174(16) 0.0155(16) 0.0176(16) -0.0043(13) 0.0059(14) -0.0056(13) C49 0.0163(17) 0.0180(17) 0.0191(17) -0.0031(13) 0.0007(14) -0.0003(13) C63 0.026(2) 0.029(2) 0.028(2) -0.0003(15) 0.0046(17) 0.0057(15) C24 0.0262(19) 0.0187(17) 0.0260(19) -0.0015(14) 0.0125(16) -0.0007(14) C3 0.0210(18) 0.0172(16) 0.0196(17) -0.0052(13) 0.0030(15) -0.0017(13) C87 0.0187(17) 0.0268(18) 0.0121(16) 0.0037(13) 0.0011(14) -0.0040(14) C12 0.0232(18) 0.0180(17) 0.0231(18) -0.0018(14) 0.0005(15) 0.0016(14) C13 0.0188(18) 0.0271(19) 0.034(2) -0.0029(16) 0.0034(16) 0.0031(15) C40 0.0168(17) 0.0272(18) 0.0162(17) -0.0033(14) 0.0038(14) -0.0044(14) C44 0.0157(17) 0.0176(17) 0.0259(18) -0.0024(14) 0.0021(15) 0.0022(13) C68 0.0195(17) 0.0169(17) 0.0247(19) 0.0022(14) 0.0006(15) 0.0014(13) C64 0.0248(19) 0.0283(19) 0.027(2) -0.0042(15) 0.0056(16) 0.0010(15) C85 0.0144(16) 0.0206(17) 0.0230(18) -0.0046(14) 0.0050(14) 0.0004(13) C94 0.0242(19) 0.0268(19) 0.0142(17) 0.0021(14) 0.0053(15) -0.0054(15) C80 0.035(2) 0.0174(17) 0.029(2) 0.0000(14) 0.0204(18) 0.0044(15) C86 0.0144(17) 0.0235(18) 0.0246(19) 0.0030(14) 0.0008(15) 0.0007(14) C82 0.0210(18) 0.0219(17) 0.0163(17) -0.0011(13) 0.0035(14) -0.0038(14) C22 0.0157(17) 0.0179(17) 0.0233(18) -0.0027(14) 0.0043(14) -0.0008(13) C56 0.040(2) 0.0191(18) 0.0253(19) 0.0022(15) 0.0086(17) -0.0085(16) C66 0.0204(17) 0.0152(16) 0.0174(17) -0.0030(13) 0.0049(14) -0.0034(13) C10 0.032(2) 0.0229(18) 0.0195(18) -0.0007(14) 0.0104(16) -0.0063(15) C67 0.0174(17) 0.0176(16) 0.0241(18) -0.0043(13) 0.0070(15) 0.0006(13) C8 0.031(2) 0.0197(18) 0.0214(19) 0.0009(14) 0.0002(16) 0.0014(15) C71 0.0261(18) 0.0206(17) 0.0196(17) 0.0005(14) 0.0109(15) 0.0008(14) C93 0.024(2) 0.044(2) 0.0199(19) -0.0017(16) 0.0043(16) -0.0146(17) C46 0.0298(19) 0.0183(17) 0.0140(17) 0.0046(13) 0.0008(15) -0.0057(14) C25 0.036(2) 0.036(2) 0.034(2) -0.0026(17) 0.0223(19) -0.0041(17) C75 0.026(2) 0.031(2) 0.035(2) -0.0040(16) 0.0156(17) -0.0065(15) C27 0.0280(19) 0.0196(17) 0.0240(18) -0.0001(14) 0.0118(16) 0.0023(14) C52 0.0244(18) 0.0232(18) 0.0200(18) -0.0010(14) 0.0039(15) -0.0041(14) C1 0.0227(18) 0.0200(17) 0.0134(16) -0.0015(13) 0.0025(14) 0.0034(14) C28 0.042(2) 0.030(2) 0.038(2) -0.0019(17) 0.027(2) 0.0010(17) C51 0.0285(19) 0.0200(18) 0.0176(17) -0.0001(13) 0.0013(15) 0.0010(14) C7 0.0240(18) 0.0182(17) 0.0140(16) 0.0001(13) -0.0013(14) 0.0003(13) C72 0.037(2) 0.045(2) 0.0214(19) -0.0043(17) 0.0095(18) -0.0058(18) C60 0.0255(19) 0.040(2) 0.0239(19) 0.0042(16) 0.0103(16) -0.0021(16) C57 0.033(2) 0.0186(18) 0.0237(19) -0.0015(14) 0.0055(16) -0.0025(15) C81 0.034(2) 0.0168(17) 0.0205(18) -0.0045(14) 0.0110(16) -0.0018(14) C76 0.0220(18) 0.0274(19) 0.0256(19) 0.0022(15) 0.0096(16) -0.0001(14) C2 0.0217(18) 0.0201(17) 0.0196(18) -0.0036(14) -0.0035(15) -0.0013(14) C5 0.0264(19) 0.0165(17) 0.0265(19) -0.0029(14) 0.0012(16) -0.0019(14) C58 0.0218(17) 0.0211(17) 0.0109(16) -0.0005(13) -0.0002(14) -0.0011(14) C17 0.031(2) 0.037(2) 0.034(2) 0.0057(17) 0.0174(18) 0.0046(17) C33 0.037(2) 0.0202(18) 0.040(2) -0.0029(16) 0.0314(19) -0.0020(15) C92 0.043(2) 0.029(2) 0.0198(19) -0.0028(15) 0.0107(17) -0.0214(17) C89 0.0251(18) 0.0248(18) 0.0111(16) -0.0013(13) 0.0049(14) -0.0042(14) C4 0.043(2) 0.0228(19) 0.0161(18) -0.0016(14) -0.0043(17) 0.0027(16) C73 0.033(2) 0.037(2) 0.031(2) 0.0017(17) 0.0177(18) 0.0011(17) C16 0.052(3) 0.0268(19) 0.037(2) -0.0015(16) 0.032(2) 0.0019(18) C61 0.034(2) 0.0279(19) 0.028(2) -0.0015(15) 0.0158(17) -0.0005(16) C26 0.0212(19) 0.037(2) 0.035(2) -0.0046(17) 0.0131(17) 0.0008(15) C34 0.042(2) 0.0154(17) 0.0187(18) -0.0036(13) 0.0160(17) -0.0053(15) C29 0.043(2) 0.037(2) 0.024(2) -0.0072(16) 0.0137(18) -0.0058(18) C14 0.0215(19) 0.029(2) 0.034(2) -0.0022(16) -0.0030(17) 0.0026(15) _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 Ga2 N4 1.930(2) . ? Ga2 N3 1.949(2) . ? Ga2 B2 2.142(3) . ? Ga1 N1 1.942(2) . ? Ga1 N2 1.946(2) . ? Ga1 B1 2.156(3) . ? F21 C84 1.367(3) . ? F16 C78 1.376(3) . ? F6 C37 1.346(3) . ? F11 C43 1.360(3) . ? F23 C86 1.345(4) . ? F13 C45 1.346(4) . ? F20 C82 1.352(4) . ? F1 C31 1.379(3) . ? F15 C47 1.350(3) . ? F10 C41 1.355(3) . ? F25 C88 1.354(3) . ? F26 C90 1.349(4) . ? F12 C44 1.343(4) . ? F5 C35 1.359(4) . ? F22 C85 1.344(3) . ? F17 C79 1.346(4) . ? F8 C39 1.343(3) . ? F19 C81 1.345(4) . ? F7 C38 1.343(3) . ? F24 C87 1.348(3) . ? F9 C40 1.342(4) . ? F30 C94 1.357(4) . ? F2 C32 1.339(4) . ? N3 C48 1.335(4) . ? N3 C53 1.448(4) . ? F27 C91 1.340(4) . ? F3 C33 1.348(4) . ? N4 C50 1.348(4) . ? N4 C65 1.455(4) . ? F18 C80 1.345(4) . ? F4 C34 1.346(4) . ? F29 C93 1.350(4) . ? N2 C3 1.339(4) . ? N2 C18 1.465(4) . ? F14 C46 1.349(4) . ? F28 C92 1.345(4) . ? C42 C47 1.396(4) . ? C42 C43 1.384(4) . ? C42 B1 1.627(5) . ? C47 C46 1.380(4) . ? B1 C36 1.639(4) . ? B1 C30 1.644(5) . ? N1 C1 1.331(4) . ? N1 C6 1.460(4) . ? C38 C39 1.370(4) . ? C38 C37 1.384(4) . ? C53 C58 1.404(4) . ? C53 C54 1.410(4) . ? C70 C69 1.394(4) . ? C70 C65 1.404(4) . ? C70 C74 1.520(4) . ? C78 C79 1.380(4) . ? C78 C77 1.386(4) . ? C6 C7 1.397(4) . ? C6 C11 1.407(4) . ? C36 C37 1.391(4) . ? C36 C41 1.399(4) . ? C23 C22 1.392(4) . ? C23 C18 1.409(4) . ? C23 C27 1.528(4) . ? C11 C10 1.388(4) . ? C11 C15 1.517(4) . ? C88 C87 1.378(4) . ? C88 C83 1.392(4) . ? C21 C22 1.377(4) . ? C21 C20 1.377(4) . ? C65 C66 1.411(4) . ? C91 C92 1.370(5) . ? C91 C90 1.391(5) . ? B2 C77 1.639(5) . ? B2 C89 1.650(5) . ? B2 C83 1.646(5) . ? C77 C82 1.391(4) . ? C62 C58 1.522(4) . ? C62 C63 1.539(4) . ? C62 C64 1.531(4) . ? C50 C49 1.383(4) . ? C50 C52 1.503(4) . ? C59 C54 1.516(4) . ? C59 C61 1.536(4) . ? C59 C60 1.533(4) . ? C48 C49 1.405(4) . ? C48 C51 1.507(4) . ? C84 C85 1.371(4) . ? C84 C83 1.383(4) . ? C54 C55 1.383(4) . ? C31 C30 1.374(4) . ? C31 C32 1.389(4) . ? C90 C89 1.390(5) . ? C20 C19 1.396(4) . ? C30 C35 1.389(4) . ? C15 C16 1.536(5) . ? C15 C17 1.537(5) . ? C9 C8 1.376(5) . ? C9 C10 1.385(5) . ? C69 C68 1.375(5) . ? C43 C44 1.382(4) . ? C41 C40 1.383(4) . ? C18 C19 1.406(4) . ? C74 C76 1.532(4) . ? C74 C75 1.544(4) . ? C32 C33 1.368(5) . ? C45 C46 1.371(5) . ? C45 C44 1.368(5) . ? C39 C40 1.380(4) . ? C55 C56 1.382(5) . ? C35 C34 1.383(5) . ? C79 C80 1.369(5) . ? C19 C24 1.535(4) . ? C24 C25 1.535(5) . ? C24 C26 1.539(5) . ? C3 C2 1.388(4) . ? C3 C5 1.513(4) . ? C87 C86 1.376(5) . ? C12 C14 1.535(5) . ? C12 C7 1.529(5) . ? C12 C13 1.534(5) . ? C68 C67 1.390(4) . ? C85 C86 1.373(5) . ? C94 C93 1.377(5) . ? C94 C89 1.396(4) . ? C80 C81 1.380(5) . ? C82 C81 1.373(5) . ? C56 C57 1.379(5) . ? C66 C67 1.389(4) . ? C66 C71 1.532(4) . ? C8 C7 1.399(4) . ? C71 C72 1.530(5) . ? C71 C73 1.538(5) . ? C93 C92 1.372(5) . ? C27 C28 1.532(5) . ? C27 C29 1.547(5) . ? C1 C2 1.395(4) . ? C1 C4 1.506(4) . ? C57 C58 1.403(4) . ? C33 C34 1.370(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 N4 Ga2 N3 95.70(10) . . ? N4 Ga2 B2 129.44(12) . . ? N3 Ga2 B2 134.79(12) . . ? N1 Ga1 N2 96.06(10) . . ? N1 Ga1 B1 136.33(12) . . ? N2 Ga1 B1 127.62(12) . . ? C48 N3 C53 119.5(2) . . ? C48 N3 Ga2 123.2(2) . . ? C53 N3 Ga2 117.28(18) . . ? C50 N4 C65 117.9(2) . . ? C50 N4 Ga2 122.7(2) . . ? C65 N4 Ga2 119.33(19) . . ? C3 N2 C18 117.3(2) . . ? C3 N2 Ga1 122.6(2) . . ? C18 N2 Ga1 119.89(19) . . ? C47 C42 C43 112.9(3) . . ? C47 C42 B1 128.0(3) . . ? C43 C42 B1 119.1(3) . . ? F15 C47 C46 116.0(3) . . ? F15 C47 C42 120.8(3) . . ? C46 C47 C42 123.1(3) . . ? C36 B1 C42 113.5(2) . . ? C36 B1 C30 105.7(2) . . ? C42 B1 C30 115.1(3) . . ? C36 B1 Ga1 112.5(2) . . ? C42 B1 Ga1 104.62(19) . . ? C30 B1 Ga1 105.3(2) . . ? C1 N1 C6 117.8(3) . . ? C1 N1 Ga1 123.4(2) . . ? C6 N1 Ga1 118.36(19) . . ? F7 C38 C39 120.0(3) . . ? F7 C38 C37 120.6(3) . . ? C39 C38 C37 119.4(3) . . ? C58 C53 C54 122.7(3) . . ? C58 C53 N3 119.4(3) . . ? C54 C53 N3 117.9(3) . . ? C69 C70 C65 117.6(3) . . ? C69 C70 C74 119.6(3) . . ? C65 C70 C74 122.8(3) . . ? F16 C78 C79 115.5(3) . . ? F16 C78 C77 119.7(3) . . ? C79 C78 C77 124.8(3) . . ? C7 C6 C11 122.4(3) . . ? C7 C6 N1 120.0(3) . . ? C11 C6 N1 117.7(3) . . ? C37 C36 C41 112.4(3) . . ? C37 C36 B1 120.7(3) . . ? C41 C36 B1 126.4(3) . . ? C22 C23 C18 117.1(3) . . ? C22 C23 C27 118.0(3) . . ? C18 C23 C27 124.9(3) . . ? C10 C11 C6 117.7(3) . . ? C10 C11 C15 121.3(3) . . ? C6 C11 C15 121.0(3) . . ? F25 C88 C87 115.0(3) . . ? F25 C88 C83 121.3(3) . . ? C87 C88 C83 123.7(3) . . ? C22 C21 C20 120.5(3) . . ? C70 C65 C66 122.1(3) . . ? C70 C65 N4 120.4(3) . . ? C66 C65 N4 117.5(3) . . ? F27 C91 C92 120.4(3) . . ? F27 C91 C90 120.6(3) . . ? C92 C91 C90 119.0(3) . . ? C77 B2 C89 106.2(2) . . ? C77 B2 C83 114.6(3) . . ? C89 B2 C83 112.0(3) . . ? C77 B2 Ga2 104.9(2) . . ? C89 B2 Ga2 112.6(2) . . ? C83 B2 Ga2 106.4(2) . . ? C82 C77 C78 112.9(3) . . ? C82 C77 B2 121.0(3) . . ? C78 C77 B2 125.5(3) . . ? C58 C62 C63 112.1(3) . . ? C58 C62 C64 110.8(3) . . ? C63 C62 C64 109.0(3) . . ? F6 C37 C38 116.3(3) . . ? F6 C37 C36 118.6(3) . . ? C38 C37 C36 125.1(3) . . ? N4 C50 C49 123.2(3) . . ? N4 C50 C52 119.4(3) . . ? C49 C50 C52 117.5(3) . . ? C54 C59 C61 110.2(3) . . ? C54 C59 C60 114.4(3) . . ? C61 C59 C60 110.4(3) . . ? N3 C48 C49 123.1(3) . . ? N3 C48 C51 121.1(3) . . ? C49 C48 C51 115.7(3) . . ? F21 C84 C85 116.0(3) . . ? F21 C84 C83 118.3(3) . . ? C85 C84 C83 125.7(3) . . ? C55 C54 C53 117.4(3) . . ? C55 C54 C59 121.5(3) . . ? C53 C54 C59 121.0(3) . . ? C30 C31 F1 120.1(3) . . ? C30 C31 C32 124.7(3) . . ? F1 C31 C32 115.2(3) . . ? F26 C90 C89 119.2(3) . . ? F26 C90 C91 115.8(3) . . ? C89 C90 C91 124.9(3) . . ? C21 C20 C19 121.0(3) . . ? C31 C30 C35 113.6(3) . . ? C31 C30 B1 126.1(3) . . ? C35 C30 B1 119.8(3) . . ? C11 C15 C16 112.4(3) . . ? C11 C15 C17 113.4(3) . . ? C16 C15 C17 110.9(3) . . ? C88 C83 C84 112.8(3) . . ? C88 C83 B2 127.9(3) . . ? C84 C83 B2 119.2(3) . . ? C8 C9 C10 120.0(3) . . ? C68 C69 C70 121.5(3) . . ? F11 C43 C44 116.2(3) . . ? F11 C43 C42 118.2(3) . . ? C44 C43 C42 125.5(3) . . ? F10 C41 C40 114.5(3) . . ? F10 C41 C36 120.8(3) . . ? C40 C41 C36 124.7(3) . . ? C23 C18 C19 122.4(3) . . ? C23 C18 N2 117.9(3) . . ? C19 C18 N2 119.7(3) . . ? C70 C74 C76 112.0(3) . . ? C70 C74 C75 111.3(3) . . ? C76 C74 C75 108.8(3) . . ? F2 C32 C33 120.1(3) . . ? F2 C32 C31 121.2(3) . . ? C33 C32 C31 118.6(3) . . ? F13 C45 C46 120.6(3) . . ? F13 C45 C44 120.6(3) . . ? C46 C45 C44 118.7(3) . . ? F8 C39 C38 120.9(3) . . ? F8 C39 C40 120.0(3) . . ? C38 C39 C40 119.1(3) . . ? C54 C55 C56 121.2(3) . . ? F5 C35 C34 116.5(3) . . ? F5 C35 C30 119.4(3) . . ? C34 C35 C30 124.2(3) . . ? F17 C79 C80 119.6(3) . . ? F17 C79 C78 121.1(3) . . ? C80 C79 C78 119.3(3) . . ? C20 C19 C18 117.4(3) . . ? C20 C19 C24 120.7(3) . . ? C18 C19 C24 121.8(3) . . ? C50 C49 C48 128.2(3) . . ? C19 C24 C25 113.5(3) . . ? C19 C24 C26 112.1(3) . . ? C25 C24 C26 108.2(3) . . ? N2 C3 C2 123.6(3) . . ? N2 C3 C5 121.3(3) . . ? C2 C3 C5 115.1(3) . . ? F24 C87 C88 120.4(3) . . ? F24 C87 C86 119.5(3) . . ? C88 C87 C86 120.1(3) . . ? C14 C12 C7 112.4(3) . . ? C14 C12 C13 108.8(3) . . ? C7 C12 C13 110.8(3) . . ? F9 C40 C39 120.1(3) . . ? F9 C40 C41 120.5(3) . . ? C39 C40 C41 119.4(3) . . ? F12 C44 C45 120.4(3) . . ? F12 C44 C43 120.8(3) . . ? C45 C44 C43 118.8(3) . . ? C69 C68 C67 119.9(3) . . ? F22 C85 C84 121.6(3) . . ? F22 C85 C86 119.6(3) . . ? C84 C85 C86 118.8(3) . . ? F30 C94 C93 114.1(3) . . ? F30 C94 C89 121.3(3) . . ? C93 C94 C89 124.6(3) . . ? F18 C80 C79 120.5(3) . . ? F18 C80 C81 120.5(3) . . ? C79 C80 C81 119.0(3) . . ? F23 C86 C85 120.6(3) . . ? F23 C86 C87 120.6(3) . . ? C85 C86 C87 118.8(3) . . ? F20 C82 C81 116.5(3) . . ? F20 C82 C77 119.0(3) . . ? C81 C82 C77 124.5(3) . . ? C21 C22 C23 121.5(3) . . ? C57 C56 C55 120.8(3) . . ? C67 C66 C65 117.3(3) . . ? C67 C66 C71 119.9(3) . . ? C65 C66 C71 122.8(3) . . ? C11 C10 C9 121.2(3) . . ? C66 C67 C68 121.5(3) . . ? C9 C8 C7 121.5(3) . . ? C66 C71 C72 112.0(3) . . ? C66 C71 C73 113.6(3) . . ? C72 C71 C73 108.8(3) . . ? F29 C93 C92 119.8(3) . . ? F29 C93 C94 120.4(3) . . ? C92 C93 C94 119.8(3) . . ? F14 C46 C45 119.5(3) . . ? F14 C46 C47 119.7(3) . . ? C45 C46 C47 120.9(3) . . ? C23 C27 C28 113.2(3) . . ? C23 C27 C29 110.8(3) . . ? C28 C27 C29 108.1(3) . . ? N1 C1 C2 123.4(3) . . ? N1 C1 C4 121.2(3) . . ? C2 C1 C4 115.4(3) . . ? C6 C7 C8 117.2(3) . . ? C6 C7 C12 123.7(3) . . ? C8 C7 C12 119.0(3) . . ? C56 C57 C58 120.9(3) . . ? F19 C81 C82 120.6(3) . . ? F19 C81 C80 119.9(3) . . ? C82 C81 C80 119.4(3) . . ? C3 C2 C1 128.6(3) . . ? C53 C58 C57 117.0(3) . . ? C53 C58 C62 123.8(3) . . ? C57 C58 C62 119.2(3) . . ? F3 C33 C32 119.7(3) . . ? F3 C33 C34 120.3(3) . . ? C32 C33 C34 119.9(3) . . ? F28 C92 C91 120.3(3) . . ? F28 C92 C93 120.5(3) . . ? C91 C92 C93 119.2(3) . . ? C90 C89 C94 112.5(3) . . ? C90 C89 B2 119.9(3) . . ? C94 C89 B2 126.9(3) . . ? F4 C34 C33 120.4(3) . . ? F4 C34 C35 120.6(3) . . ? C33 C34 C35 119.0(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.38 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.574 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.076 data_p21c _database_code_CSD 168667 _audit_creation_method SHELXL _chemical_name_systematic ? _chemical_name_common 'Cp*Ga-perfluorophenylborane adduct' _chemical_formula_moiety 'C28 H15 B F15 Ga' _chemical_formula_structural 'C28 H15 B F15 Ga' _chemical_formula_analytical 'C28 H15 B F15 Ga' _chemical_formula_sum 'C28 H15 B F15 Ga' _chemical_formula_weight 716.93 _chemical_melting_point '125-135 C dec' _chemical_compound_source Selfmade 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' 'F' 'F' 0.0171 0.0103 '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' 'B' 'B' 0.0013 0.0007 '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 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 9.222(2) _cell_length_b 24.000(5) _cell_length_c 12.063(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.67(3) _cell_angle_gamma 90.00 _cell_volume 2664.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used n/a _cell_measurement_theta_min n/a _cell_measurement_theta_max n/a _exptl_crystal_description parallelepiped _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.787 _exptl_crystal_density_method n/a _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 1.158 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min n/a _exptl_absorpt_correction_T_max n/a _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(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 'Nonius KAPPA-CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time ? _diffrn_standards_decay_% n/a _diffrn_reflns_number 34738 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.47 _reflns_number_total 6009 _reflns_number_observed 5306 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement DENZO-SMN _computing_data_reduction ScalePack _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SHELXTL-Plus, XP, Siemens, 1994' _computing_publication_material 'SHELXTL-Plus, XCIF, Siemens, 1994' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6009 _refine_ls_number_parameters 466 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0408 _refine_ls_R_factor_obs 0.0332 _refine_ls_wR_factor_all 0.0931 _refine_ls_wR_factor_obs 0.0910 _refine_ls_goodness_of_fit_all 1.695 _refine_ls_goodness_of_fit_obs 1.774 _refine_ls_restrained_S_all 1.695 _refine_ls_restrained_S_obs 1.774 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ga Ga 0.44555(2) 0.110793(8) 0.75510(2) 0.01992(8) Uani 1 d . . F45 F 0.89939(13) 0.10984(5) 0.36492(10) 0.0325(3) Uani 1 d . . F22 F 0.90807(11) 0.18992(5) 0.74920(8) 0.0258(2) Uani 1 d . . F46 F 0.86368(12) 0.06023(5) 0.55697(9) 0.0295(3) Uani 1 d . . F23 F 1.02235(12) 0.23451(5) 0.93699(10) 0.0309(3) Uani 1 d . . F44 F 0.75682(13) 0.20715(5) 0.31084(9) 0.0333(3) Uani 1 d . . F34 F 0.76419(15) -0.13910(5) 0.72261(11) 0.0433(3) Uani 1 d . . F42 F 0.55634(12) 0.20786(5) 0.65641(9) 0.0301(3) Uani 1 d . . F24 F 0.94352(12) 0.19874(5) 1.13661(9) 0.0348(3) Uani 1 d . . F25 F 0.73031(13) 0.11879(5) 1.14592(9) 0.0318(3) Uani 1 d . . F26 F 0.60856(11) 0.07583(4) 0.95920(8) 0.0247(2) Uani 1 d . . F36 F 0.49857(12) 0.01943(5) 0.60794(10) 0.0355(3) Uani 1 d . . F32 F 0.91511(11) 0.03540(5) 0.85546(10) 0.0299(3) Uani 1 d . . F35 F 0.53732(14) -0.09124(6) 0.60196(12) 0.0459(3) Uani 1 d . . F33 F 0.95072(14) -0.07368(5) 0.84912(10) 0.0385(3) Uani 1 d . . F43 F 0.58443(12) 0.25452(5) 0.45875(10) 0.0323(3) Uani 1 d . . C25 C 0.7737(2) 0.13688(8) 1.04791(14) 0.0228(4) Uani 1 d . . C44 C 0.7405(2) 0.18227(8) 0.40841(15) 0.0240(4) Uani 1 d . . C46 C 0.7898(2) 0.10827(7) 0.5372(2) 0.0213(4) Uani 1 d . . C42 C 0.6399(2) 0.18065(8) 0.58497(15) 0.0212(4) Uani 1 d . . C34 C 0.7447(2) -0.08392(8) 0.7261(2) 0.0289(4) Uani 1 d . . C36 C 0.6121(2) -0.00232(8) 0.6703(2) 0.0245(4) Uani 1 d . . C33 C 0.8385(2) -0.05063(8) 0.7895(2) 0.0260(4) Uani 1 d . . C35 C 0.6299(2) -0.05931(8) 0.6654(2) 0.0297(4) Uani 1 d . . C23 C 0.9211(2) 0.19435(8) 0.9418(2) 0.0224(4) Uani 1 d . . C41 C 0.7029(2) 0.13019(8) 0.61631(14) 0.0192(4) Uani 1 d . . C151 C 0.2676(2) 0.23152(9) 0.7664(2) 0.0300(4) Uani 1 d . . C13 C 0.2583(2) 0.07919(8) 0.8445(2) 0.0216(4) Uani 1 d . . C141 C 0.3135(2) 0.15734(10) 0.9907(2) 0.0301(5) Uani 1 d . . C15 C 0.2616(2) 0.16938(8) 0.7757(2) 0.0217(4) Uani 1 d . . C14 C 0.2813(2) 0.13633(8) 0.87413(15) 0.0219(4) Uani 1 d . . C131 C 0.2647(3) 0.03086(10) 0.9232(2) 0.0311(5) Uani 1 d . . C45 C 0.8107(2) 0.13343(8) 0.43604(15) 0.0222(4) Uani 1 d . . C24 C 0.8799(2) 0.17679(8) 1.0436(2) 0.0246(4) Uani 1 d . . C21 C 0.7498(2) 0.13088(8) 0.84437(14) 0.0192(4) Uani 1 d . . C31 C 0.7015(2) 0.03339(8) 0.73409(14) 0.0188(4) Uani 1 d . . C43 C 0.6537(2) 0.20627(8) 0.4842(2) 0.0227(4) Uani 1 d . . C26 C 0.7125(2) 0.11549(7) 0.9497(2) 0.0197(4) Uani 1 d . . C32 C 0.8156(2) 0.00632(8) 0.79263(15) 0.0216(4) Uani 1 d . . C12 C 0.2218(2) 0.07658(8) 0.7277(2) 0.0223(4) Uani 1 d . . C111 C 0.1863(3) 0.15026(11) 0.5673(2) 0.0342(5) Uani 1 d . . C22 C 0.8577(2) 0.17122(8) 0.84488(14) 0.0203(4) Uani 1 d . . C121 C 0.1814(2) 0.02479(9) 0.6636(2) 0.0309(5) Uani 1 d . . C11 C 0.2247(2) 0.13234(8) 0.6847(2) 0.0222(4) Uani 1 d . . B B 0.6751(2) 0.10049(9) 0.7349(2) 0.0182(4) Uani 1 d . . H121 H 0.1931(28) 0.0273(11) 0.5870(25) 0.050(7) Uiso 1 d . . H131 H 0.1776(28) 0.0225(10) 0.9477(20) 0.036(6) Uiso 1 d . . H132 H 0.3387(25) 0.0364(10) 0.9808(21) 0.033(6) Uiso 1 d . . H151 H 0.3248(31) 0.2482(12) 0.8243(25) 0.057(8) Uiso 1 d . . H123 H 0.2274(29) -0.0059(12) 0.6959(24) 0.053(8) Uiso 1 d . . H122 H 0.0806(26) 0.0167(9) 0.6681(18) 0.032(6) Uiso 1 d . . H141 H 0.2251(26) 0.1559(10) 1.0314(20) 0.040(6) Uiso 1 d . . H111 H 0.0934(26) 0.1669(10) 0.5640(19) 0.038(6) Uiso 1 d . . H152 H 0.1643(27) 0.2474(10) 0.7638(20) 0.041(6) Uiso 1 d . . H112 H 0.2466(30) 0.1776(13) 0.5454(23) 0.055(8) Uiso 1 d . . H142 H 0.3868(26) 0.1348(11) 1.0350(21) 0.044(7) Uiso 1 d . . H113 H 0.1770(31) 0.1158(12) 0.5143(27) 0.058(8) Uiso 1 d . . H153 H 0.3093(32) 0.2429(12) 0.6972(26) 0.066(9) Uiso 1 d . . H133 H 0.2853(29) 0.0030(12) 0.8905(24) 0.046(8) Uiso 1 d . . H143 H 0.3456(33) 0.1958(15) 0.9897(26) 0.074(10) Uiso 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 Ga 0.01803(13) 0.02085(13) 0.02084(13) 0.00119(8) 0.00094(9) 0.00117(7) F45 0.0422(7) 0.0323(7) 0.0245(6) -0.0030(5) 0.0142(5) 0.0022(5) F22 0.0258(5) 0.0295(6) 0.0225(6) -0.0013(4) 0.0046(4) -0.0064(5) F46 0.0342(6) 0.0277(6) 0.0275(6) 0.0025(5) 0.0081(5) 0.0117(5) F23 0.0266(6) 0.0317(6) 0.0343(6) -0.0098(5) 0.0019(5) -0.0100(5) F44 0.0513(7) 0.0290(7) 0.0199(5) 0.0059(5) 0.0052(5) -0.0041(5) F34 0.0670(9) 0.0144(6) 0.0485(8) -0.0030(5) 0.0043(6) 0.0038(6) F42 0.0353(6) 0.0211(6) 0.0358(6) 0.0028(5) 0.0163(5) 0.0076(5) F24 0.0365(6) 0.0425(8) 0.0245(6) -0.0124(5) -0.0041(5) -0.0062(5) F25 0.0424(7) 0.0362(7) 0.0168(5) 0.0002(5) 0.0006(5) -0.0039(5) F26 0.0298(6) 0.0229(6) 0.0213(5) 0.0035(4) -0.0004(4) -0.0052(4) F36 0.0316(6) 0.0349(7) 0.0379(7) -0.0141(5) -0.0142(5) 0.0076(5) F32 0.0248(6) 0.0265(6) 0.0370(6) -0.0068(5) -0.0092(5) 0.0039(5) F35 0.0452(8) 0.0299(7) 0.0609(9) -0.0197(6) -0.0097(6) -0.0092(6) F33 0.0457(7) 0.0303(7) 0.0380(7) 0.0019(5) -0.0076(6) 0.0171(6) F43 0.0341(6) 0.0239(6) 0.0390(7) 0.0112(5) 0.0042(5) 0.0053(5) C25 0.0275(10) 0.0239(10) 0.0171(9) -0.0002(7) 0.0008(7) 0.0033(8) C44 0.0296(10) 0.0249(10) 0.0173(9) 0.0032(7) -0.0001(7) -0.0069(8) C46 0.0211(9) 0.0194(10) 0.0228(9) -0.0004(7) -0.0024(7) 0.0017(7) C42 0.0206(9) 0.0209(10) 0.0225(9) -0.0028(7) 0.0045(7) -0.0010(7) C34 0.0400(12) 0.0167(10) 0.0307(10) 0.0001(8) 0.0073(9) 0.0024(8) C36 0.0234(9) 0.0250(10) 0.0247(10) -0.0029(8) -0.0011(7) 0.0012(8) C33 0.0301(10) 0.0224(10) 0.0257(10) 0.0039(8) 0.0024(8) 0.0072(8) C35 0.0329(11) 0.0224(10) 0.0337(11) -0.0091(8) 0.0006(9) -0.0058(8) C23 0.0170(9) 0.0200(9) 0.0300(10) -0.0056(8) 0.0002(7) -0.0004(7) C41 0.0176(9) 0.0213(9) 0.0185(8) -0.0018(7) -0.0014(7) -0.0015(7) C151 0.0286(11) 0.0194(10) 0.0425(12) 0.0040(9) 0.0067(9) 0.0021(8) C13 0.0179(9) 0.0217(10) 0.0252(9) 0.0041(7) 0.0020(7) -0.0014(7) C141 0.0310(11) 0.0371(13) 0.0226(10) -0.0046(9) 0.0043(9) -0.0028(10) C15 0.0168(9) 0.0214(10) 0.0274(9) 0.0020(7) 0.0040(7) 0.0043(7) C14 0.0171(9) 0.0263(10) 0.0227(9) 0.0006(8) 0.0038(7) 0.0011(7) C131 0.0321(13) 0.0282(12) 0.0327(11) 0.0103(10) 0.0000(10) -0.0029(9) C45 0.0225(9) 0.0246(10) 0.0200(9) -0.0046(7) 0.0043(7) -0.0024(8) C24 0.0245(9) 0.0257(10) 0.0230(9) -0.0083(8) -0.0042(7) 0.0033(8) C21 0.0207(9) 0.0163(9) 0.0202(9) -0.0009(7) -0.0020(7) 0.0042(7) C31 0.0187(9) 0.0197(9) 0.0183(8) -0.0013(7) 0.0032(7) -0.0002(7) C43 0.0230(9) 0.0177(9) 0.0269(10) 0.0040(7) -0.0026(7) -0.0007(7) C26 0.0204(9) 0.0161(9) 0.0224(9) 0.0003(7) 0.0012(7) 0.0004(7) C32 0.0222(9) 0.0218(9) 0.0206(9) -0.0015(7) 0.0006(7) -0.0002(7) C12 0.0165(9) 0.0231(10) 0.0272(9) 0.0013(8) -0.0005(7) -0.0011(7) C111 0.0319(12) 0.0415(13) 0.0283(11) 0.0128(10) -0.0047(9) 0.0024(11) C22 0.0207(9) 0.0205(9) 0.0198(9) -0.0017(7) 0.0019(7) 0.0032(7) C121 0.0280(12) 0.0275(11) 0.0367(12) -0.0047(9) -0.0029(9) -0.0039(9) C11 0.0164(9) 0.0253(10) 0.0248(9) 0.0023(8) 0.0004(7) 0.0013(7) B 0.0164(10) 0.0194(10) 0.0187(10) -0.0010(8) 0.0005(8) 0.0014(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 Ga B 2.160(2) . ? Ga C11 2.217(2) . ? Ga C12 2.226(2) . ? Ga C13 2.227(2) . ? Ga C15 2.230(2) . ? Ga C14 2.238(2) . ? F45 C45 1.348(2) . ? F22 C22 1.348(2) . ? F46 C46 1.353(2) . ? F23 C23 1.346(2) . ? F44 C44 1.337(2) . ? F34 C34 1.337(2) . ? F42 C42 1.359(2) . ? F24 C24 1.340(2) . ? F25 C25 1.344(2) . ? F26 C26 1.361(2) . ? F36 C36 1.354(2) . ? F32 C32 1.347(2) . ? F35 C35 1.349(2) . ? F33 C33 1.342(2) . ? F43 C43 1.348(2) . ? C25 C24 1.373(3) . ? C25 C26 1.378(3) . ? C44 C45 1.370(3) . ? C44 C43 1.379(3) . ? C46 C45 1.386(3) . ? C46 C41 1.389(3) . ? C42 C43 1.375(3) . ? C42 C41 1.385(3) . ? C34 C33 1.373(3) . ? C34 C35 1.381(3) . ? C36 C35 1.379(3) . ? C36 C31 1.387(3) . ? C33 C32 1.384(3) . ? C23 C24 1.375(3) . ? C23 C22 1.389(3) . ? C41 B 1.633(3) . ? C151 C15 1.497(3) . ? C13 C14 1.429(3) . ? C13 C12 1.430(3) . ? C13 C131 1.498(3) . ? C141 C14 1.506(3) . ? C15 C14 1.430(3) . ? C15 C11 1.437(3) . ? C21 C26 1.388(3) . ? C21 C22 1.389(3) . ? C21 B 1.623(3) . ? C31 C32 1.390(3) . ? C31 B 1.629(3) . ? C12 C11 1.436(3) . ? C12 C121 1.498(3) . ? C111 C11 1.501(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 B Ga C11 150.01(7) . . ? B Ga C12 147.86(7) . . ? C11 Ga C12 37.71(7) . . ? B Ga C13 144.23(7) . . ? C11 Ga C13 62.82(7) . . ? C12 Ga C13 37.46(7) . . ? B Ga C15 147.44(7) . . ? C11 Ga C15 37.70(7) . . ? C12 Ga C15 62.90(7) . . ? C13 Ga C15 62.72(7) . . ? B Ga C14 144.28(7) . . ? C11 Ga C14 62.55(7) . . ? C12 Ga C14 62.45(7) . . ? C13 Ga C14 37.34(7) . . ? C15 Ga C14 37.32(7) . . ? F25 C25 C24 120.8(2) . . ? F25 C25 C26 120.5(2) . . ? C24 C25 C26 118.8(2) . . ? F44 C44 C45 121.2(2) . . ? F44 C44 C43 120.0(2) . . ? C45 C44 C43 118.8(2) . . ? F46 C46 C45 115.5(2) . . ? F46 C46 C41 120.5(2) . . ? C45 C46 C41 124.0(2) . . ? F42 C42 C43 115.7(2) . . ? F42 C42 C41 119.4(2) . . ? C43 C42 C41 124.8(2) . . ? F34 C34 C33 120.8(2) . . ? F34 C34 C35 120.4(2) . . ? C33 C34 C35 118.7(2) . . ? F36 C36 C35 116.6(2) . . ? F36 C36 C31 118.7(2) . . ? C35 C36 C31 124.6(2) . . ? F33 C33 C34 119.7(2) . . ? F33 C33 C32 120.4(2) . . ? C34 C33 C32 119.9(2) . . ? F35 C35 C36 121.0(2) . . ? F35 C35 C34 119.6(2) . . ? C36 C35 C34 119.4(2) . . ? F23 C23 C24 119.3(2) . . ? F23 C23 C22 120.4(2) . . ? C24 C23 C22 120.2(2) . . ? C42 C41 C46 113.2(2) . . ? C42 C41 B 122.3(2) . . ? C46 C41 B 124.5(2) . . ? C14 C13 C12 108.1(2) . . ? C14 C13 C131 125.8(2) . . ? C12 C13 C131 126.0(2) . . ? C14 C13 Ga 71.77(10) . . ? C12 C13 Ga 71.25(10) . . ? C131 C13 Ga 124.82(14) . . ? C14 C15 C11 107.6(2) . . ? C14 C15 C151 127.7(2) . . ? C11 C15 C151 124.6(2) . . ? C14 C15 Ga 71.67(10) . . ? C11 C15 Ga 70.67(10) . . ? C151 C15 Ga 126.02(13) . . ? C13 C14 C15 108.4(2) . . ? C13 C14 C141 124.9(2) . . ? C15 C14 C141 126.6(2) . . ? C13 C14 Ga 70.89(10) . . ? C15 C14 Ga 71.01(10) . . ? C141 C14 Ga 126.14(13) . . ? F45 C45 C44 120.1(2) . . ? F45 C45 C46 120.1(2) . . ? C44 C45 C46 119.8(2) . . ? F24 C24 C25 121.2(2) . . ? F24 C24 C23 119.7(2) . . ? C25 C24 C23 119.1(2) . . ? C26 C21 C22 113.6(2) . . ? C26 C21 B 120.6(2) . . ? C22 C21 B 125.7(2) . . ? C36 C31 C32 113.4(2) . . ? C36 C31 B 122.0(2) . . ? C32 C31 B 124.6(2) . . ? F43 C43 C42 121.1(2) . . ? F43 C43 C44 119.6(2) . . ? C42 C43 C44 119.3(2) . . ? F26 C26 C25 116.1(2) . . ? F26 C26 C21 118.7(2) . . ? C25 C26 C21 125.2(2) . . ? F32 C32 C33 115.3(2) . . ? F32 C32 C31 120.7(2) . . ? C33 C32 C31 124.0(2) . . ? C13 C12 C11 107.8(2) . . ? C13 C12 C121 125.5(2) . . ? C11 C12 C121 126.7(2) . . ? C13 C12 Ga 71.29(10) . . ? C11 C12 Ga 70.79(10) . . ? C121 C12 Ga 125.46(14) . . ? F22 C22 C21 121.0(2) . . ? F22 C22 C23 116.0(2) . . ? C21 C22 C23 123.1(2) . . ? C12 C11 C15 108.1(2) . . ? C12 C11 C111 126.8(2) . . ? C15 C11 C111 125.0(2) . . ? C12 C11 Ga 71.50(10) . . ? C15 C11 Ga 71.64(10) . . ? C111 C11 Ga 125.74(14) . . ? C21 B C31 113.15(15) . . ? C21 B C41 115.7(2) . . ? C31 B C41 113.23(15) . . ? C21 B Ga 102.98(12) . . ? C31 B Ga 105.20(12) . . ? C41 B Ga 105.00(12) . . ? _refine_diff_density_max 0.433 _refine_diff_density_min -0.527 _refine_diff_density_rms 0.064