# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 182/1871
 
data_d 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 Contact: Alan H. Cowley 
 e-mail: acowley@mail.utexas.edu 
  
 Authors: Alan H. Cowley, Charles L.B. Macdonald, Joel S. Silverman, 
 John D. Gorden, Andreas Voigt 
  
 Submitted to: Chemical Communications 
; 
_chemical_name_common             
;
'mu-cyclopentadienidebis(toluene indium) 
mu-hydroxybis(tris(pentafluorophenyl)borate toluene solvate'
;
_chemical_formula_moiety          '[C24 H31 In2][C36 H1 F30 O][C7 H8][C3.5 H4]' 
_chemical_formula_structural      
;
'[(C7 H8) In (C10 H15) In (C7 H8)][((C6 F5)3 B)2 O H] [C7 H8][C3.5 H4]'
;
_chemical_formula_analytical      'C69.50 H40 B2 F30 In2 O' 
_chemical_formula_sum             'C69.50 H40 B2 F30 In2 O' 
_chemical_formula_weight          1712.28 
_chemical_melting_point           '87 C' 
_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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'In'  'In'  -0.7276   1.3100 
 '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' 
  
_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                    16.042(3) 
_cell_length_b                    20.771(4) 
_cell_length_c                    21.165(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.74(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      6716.6(23) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     'n/a' 
_cell_measurement_theta_min       'n/a' 
_cell_measurement_theta_max       'n/a' 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       'n/a' 
_exptl_crystal_density_diffrn     1.693 
_exptl_crystal_density_method     'n/a' 
_exptl_crystal_F_000              3372 
_exptl_absorpt_coefficient_mu     0.814 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   'n/a' 
_exptl_absorpt_correction_T_max   'n/a' 
  
_exptl_special_details 
; 
 Crystals grown from toluene at -30 C in the dark 
  and are highly air/moisture sensitive. 
; 
  
_diffrn_ambient_temperature       153(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   'n/a' 
_diffrn_standards_decay_%         'n/a' 
_diffrn_reflns_number             25963 
_diffrn_reflns_av_R_equivalents   0.0259 
_diffrn_reflns_av_sigmaI/netI     0.0418 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.91 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              15133 
_reflns_number_observed           11881 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Collect software, Nonius B.V. 1998' 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1986)' 
_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 6 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^)+(0.0546P)^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     'n/a' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_number_reflns          15127 
_refine_ls_number_parameters      973 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0590 
_refine_ls_R_factor_obs           0.0417 
_refine_ls_wR_factor_all          0.1268 
_refine_ls_wR_factor_obs          0.1150 
_refine_ls_goodness_of_fit_all    1.395 
_refine_ls_goodness_of_fit_obs    1.441 
_refine_ls_restrained_S_all       1.396 
_refine_ls_restrained_S_obs       1.441 
_refine_ls_shift/esd_max          0.465 
_refine_ls_shift/esd_mean         0.006 
  
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 
In1 In 0.152681(14) 0.821951(11) 0.340720(10) 0.03551(8) Uani 1 d . . 
In2 In 0.29758(2) 0.685023(11) 0.535186(11) 0.03915(8) Uani 1 d . . 
B1 B -0.3250(2) 0.75479(14) -0.13445(14) 0.0234(6) Uani 1 d . . 
B2 B -0.3192(2) 0.61558(14) -0.10857(14) 0.0232(6) Uani 1 d . . 
O O -0.33225(13) 0.68112(9) -0.14689(11) 0.0246(4) Uani 1 d . . 
H1 H -0.3429(27) 0.6741(20) -0.1744(19) 0.045(14) Uiso 1 d . . 
F52 F -0.20539(11) 0.68831(7) -0.20510(8) 0.0304(3) Uani 1 d . . 
F53 F -0.07653(12) 0.74511(9) -0.23712(9) 0.0417(4) Uani 1 d . . 
F54 F -0.04524(12) 0.87387(9) -0.21551(8) 0.0443(4) Uani 1 d . . 
F55 F -0.14812(14) 0.94391(9) -0.16046(10) 0.0518(5) Uani 1 d . . 
F56 F -0.27479(12) 0.88716(8) -0.12308(9) 0.0408(4) Uani 1 d . . 
F62 F -0.40437(11) 0.72548(8) -0.27331(7) 0.0356(4) Uani 1 d . . 
F63 F -0.54421(13) 0.77910(10) -0.35971(8) 0.0506(5) Uani 1 d . . 
F64 F -0.63120(12) 0.87669(11) -0.32087(9) 0.0542(5) Uani 1 d . . 
F65 F -0.57781(12) 0.91599(9) -0.19237(9) 0.0472(5) Uani 1 d . . 
F66 F -0.44085(11) 0.86378(8) -0.10548(8) 0.0357(4) Uani 1 d . . 
F72 F -0.45818(10) 0.73467(8) -0.07021(7) 0.0331(4) Uani 1 d . . 
F73 F -0.44723(12) 0.75693(10) 0.05563(9) 0.0469(5) Uani 1 d . . 
F74 F -0.29313(15) 0.79937(11) 0.14284(9) 0.0572(5) Uani 1 d . . 
F75 F -0.15183(13) 0.81583(9) 0.09978(9) 0.0502(5) Uani 1 d . . 
F76 F -0.16085(10) 0.79449(8) -0.02469(7) 0.0336(4) Uani 1 d . . 
F82 F -0.36426(10) 0.61846(8) 0.02110(7) 0.0322(4) Uani 1 d . . 
F83 F -0.25022(12) 0.63517(9) 0.14059(8) 0.0418(4) Uani 1 d . . 
F84 F -0.07859(12) 0.65517(10) 0.15521(8) 0.0480(5) Uani 1 d . . 
F85 F -0.02233(10) 0.66114(9) 0.04600(8) 0.0392(4) Uani 1 d . . 
F86 F -0.13500(10) 0.64731(8) -0.07420(7) 0.0289(3) Uani 1 d . . 
F92 F -0.17504(10) 0.51398(7) -0.05302(7) 0.0301(3) Uani 1 d . . 
F93 F -0.11677(12) 0.43150(8) -0.12359(9) 0.0423(4) Uani 1 d . . 
F94 F -0.18002(15) 0.43077(9) -0.25813(9) 0.0553(5) Uani 1 d . . 
F95 F -0.30604(13) 0.51738(9) -0.32165(8) 0.0447(4) Uani 1 d . . 
F96 F -0.36839(11) 0.60072(8) -0.25157(7) 0.0350(4) Uani 1 d . . 
F102 F -0.34395(10) 0.49866(8) -0.04486(8) 0.0340(4) Uani 1 d . . 
F103 F -0.49293(11) 0.43937(9) -0.05076(10) 0.0512(5) Uani 1 d . . 
F104 F -0.64940(12) 0.49200(10) -0.12111(11) 0.0600(6) Uani 1 d . . 
F105 F -0.65178(11) 0.60439(10) -0.18745(9) 0.0497(5) Uani 1 d . . 
F106 F -0.50535(10) 0.66177(8) -0.18724(8) 0.0337(4) Uani 1 d . . 
C11 C 0.2871(2) 0.79059(14) 0.45679(13) 0.0300(6) Uani 1 d . . 
C12 C 0.2109(2) 0.79583(14) 0.47894(13) 0.0294(6) Uani 1 d . . 
C13 C 0.1532(2) 0.74425(14) 0.45031(13) 0.0310(6) Uani 1 d . . 
C14 C 0.1936(2) 0.70666(14) 0.41062(13) 0.0304(6) Uani 1 d . . 
C15 C 0.2760(2) 0.73531(14) 0.41466(13) 0.0288(6) Uani 1 d . . 
C110 C 0.3633(2) 0.8362(2) 0.4746(2) 0.0419(7) Uani 1 d . . 
H6A H 0.3903(10) 0.8360(8) 0.5218(2) 0.063 Uiso 1 calc R . 
H6B H 0.3431(3) 0.8789(2) 0.4604(10) 0.063 Uiso 1 calc R . 
H6C H 0.4052(7) 0.8229(6) 0.4531(9) 0.063 Uiso 1 calc R . 
C120 C 0.1972(2) 0.8452(2) 0.52620(15) 0.0412(7) Uani 1 d . . 
H7A H 0.1360(3) 0.8481(8) 0.5218(8) 0.062 Uiso 1 calc R . 
H7B H 0.2178(14) 0.8862(3) 0.5163(7) 0.062 Uiso 1 calc R . 
H7C H 0.2291(12) 0.8330(6) 0.5708(2) 0.062 Uiso 1 calc R . 
C130 C 0.0656(2) 0.7332(2) 0.4600(2) 0.0446(8) Uani 1 d . . 
H8A H 0.0301(6) 0.7710(5) 0.4467(11) 0.067 Uiso 1 calc R . 
H8B H 0.0732(2) 0.7244(11) 0.5059(3) 0.067 Uiso 1 calc R . 
H8C H 0.0375(7) 0.6973(7) 0.4335(9) 0.067 Uiso 1 calc R . 
C140 C 0.1562(2) 0.6470(2) 0.3716(2) 0.0427(7) Uani 1 d . . 
H9A H 0.1344(14) 0.6574(3) 0.3253(2) 0.064 Uiso 1 calc R . 
H9B H 0.1092(10) 0.6307(6) 0.3863(8) 0.064 Uiso 1 calc R . 
H9C H 0.2011(4) 0.6149(4) 0.3784(9) 0.064 Uiso 1 calc R . 
C150 C 0.3396(2) 0.7118(2) 0.38022(15) 0.0387(7) Uani 1 d . . 
H10A H 0.3514(11) 0.7458(4) 0.3534(9) 0.058 Uiso 1 calc R . 
H10B H 0.3150(6) 0.6757(7) 0.3526(9) 0.058 Uiso 1 calc R . 
H10C H 0.3932(6) 0.6991(10) 0.41274(15) 0.058 Uiso 1 calc R . 
C21 C 0.1858(3) 0.8440(2) 0.1721(2) 0.0548(10) Uani 1 d . . 
C22 C 0.0973(3) 0.8336(2) 0.1551(2) 0.0649(11) Uani 1 d . . 
H22A H 0.0587(3) 0.8672(2) 0.1384(2) 0.078 Uiso 1 calc R . 
C23 C 0.0656(3) 0.7737(2) 0.1626(2) 0.0622(10) Uani 1 d . . 
H23A H 0.0054(3) 0.7672(2) 0.1504(2) 0.075 Uiso 1 calc R . 
C24 C 0.1205(2) 0.7236(2) 0.1874(2) 0.0458(8) Uani 1 d . . 
H24A H 0.0976(2) 0.6833(2) 0.1917(2) 0.055 Uiso 1 calc R . 
C25 C 0.2090(2) 0.7324(2) 0.2062(2) 0.0463(8) Uani 1 d . . 
H25A H 0.2465(2) 0.6983(2) 0.2235(2) 0.056 Uiso 1 calc R . 
C26 C 0.2427(2) 0.7933(2) 0.1990(2) 0.0533(9) Uani 1 d . . 
H26A H 0.3029(2) 0.7999(2) 0.2120(2) 0.064 Uiso 1 calc R . 
C27 C 0.2176(4) 0.9106(2) 0.1651(3) 0.0838(14) Uani 1 d . . 
H27A H 0.2804(4) 0.9109(2) 0.1787(3) 0.126 Uiso 1 calc R . 
H27B H 0.1973(4) 0.9398(2) 0.1924(3) 0.126 Uiso 1 calc R . 
H27C H 0.1955(4) 0.9239(2) 0.1196(3) 0.126 Uiso 1 calc R . 
C31 C 0.4285(3) 0.5466(2) 0.6083(2) 0.0682(13) Uani 1 d . . 
C32 C 0.3601(3) 0.5162(2) 0.5595(3) 0.0726(13) Uani 1 d . . 
H32A H 0.3194(3) 0.4918(2) 0.5723(3) 0.087 Uiso 1 calc R . 
C33 C 0.3523(3) 0.5216(2) 0.4952(2) 0.0723(12) Uani 1 d . . 
H33A H 0.3082(3) 0.4993(2) 0.4641(2) 0.087 Uiso 1 calc R . 
C34 C 0.4083(3) 0.5593(2) 0.4746(2) 0.0537(9) Uani 1 d . . 
H34A H 0.4017(3) 0.5631(2) 0.4295(2) 0.064 Uiso 1 calc R . 
C35 C 0.4741(2) 0.5918(2) 0.5197(2) 0.0497(8) Uani 1 d . . 
H35A H 0.5117(2) 0.6176(2) 0.5050(2) 0.060 Uiso 1 calc R . 
C36 C 0.4854(2) 0.5866(2) 0.5865(2) 0.0573(10) Uani 1 d . . 
H36A H 0.5299(2) 0.6092(2) 0.6169(2) 0.069 Uiso 1 calc R . 
C37 C 0.4380(4) 0.5357(3) 0.6784(2) 0.0871(15) Uani 1 d . . 
H37A H 0.4874(4) 0.5596(3) 0.7053(2) 0.131 Uiso 1 calc R . 
H37B H 0.4471(4) 0.4907(3) 0.6883(2) 0.131 Uiso 1 calc R . 
H37C H 0.3860(4) 0.5497(3) 0.6878(2) 0.131 Uiso 1 calc R . 
C41 C 0.0110(2) 0.43826(14) 0.22436(14) 0.0316(6) Uani 1 d . . 
C42 C -0.0628(2) 0.47084(14) 0.22810(14) 0.0357(7) Uani 1 d . . 
H42A H -0.0682(2) 0.48111(14) 0.26944(14) 0.043 Uiso 1 calc R . 
C43 C -0.1287(2) 0.4884(2) 0.1713(2) 0.0464(8) Uani 1 d . . 
H43A H -0.1781(2) 0.5095(2) 0.1749(2) 0.056 Uiso 1 calc R . 
C44 C -0.1213(2) 0.4746(2) 0.1090(2) 0.0479(8) Uani 1 d . . 
H44A H -0.1651(2) 0.4868(2) 0.0708(2) 0.057 Uiso 1 calc R . 
C45 C -0.0474(2) 0.4421(2) 0.1046(2) 0.0459(8) Uani 1 d . . 
H45A H -0.0414(2) 0.4327(2) 0.0632(2) 0.055 Uiso 1 calc R . 
C46 C 0.0175(2) 0.4237(2) 0.1618(2) 0.0397(7) Uani 1 d . . 
H46A H 0.0661(2) 0.4013(2) 0.1583(2) 0.048 Uiso 1 calc R . 
C47 C 0.0817(2) 0.4192(2) 0.2853(2) 0.0510(9) Uani 1 d . . 
H47A H 0.1272(2) 0.3972(2) 0.2731(2) 0.077 Uiso 1 calc R . 
H47B H 0.0581(2) 0.3910(2) 0.3116(2) 0.077 Uiso 1 calc R . 
H47C H 0.1054(2) 0.4569(2) 0.3106(2) 0.077 Uiso 1 calc R . 
C51 C -0.2455(2) 0.78424(13) -0.15969(12) 0.0251(5) Uani 1 d . . 
C52 C -0.1934(2) 0.75134(13) -0.19063(12) 0.0261(5) Uani 1 d . . 
C53 C -0.1259(2) 0.78050(14) -0.20897(13) 0.0307(6) Uani 1 d . . 
C54 C -0.1093(2) 0.8449(2) -0.19871(13) 0.0331(6) Uani 1 d . . 
C55 C -0.1623(2) 0.88070(14) -0.17018(14) 0.0344(6) Uani 1 d . . 
C56 C -0.2275(2) 0.85004(14) -0.15250(13) 0.0303(6) Uani 1 d . . 
C61 C -0.4152(2) 0.78927(13) -0.18397(12) 0.0268(5) Uani 1 d . . 
C62 C -0.4465(2) 0.77270(14) -0.25060(13) 0.0299(6) Uani 1 d . . 
C63 C -0.5177(2) 0.8000(2) -0.29623(13) 0.0359(7) Uani 1 d . . 
C64 C -0.5619(2) 0.8483(2) -0.27705(14) 0.0396(7) Uani 1 d . . 
C65 C -0.5343(2) 0.86849(15) -0.21205(15) 0.0364(7) Uani 1 d . . 
C66 C -0.4630(2) 0.83965(14) -0.16753(13) 0.0304(6) Uani 1 d . . 
C71 C -0.3119(2) 0.76693(13) -0.05575(12) 0.0249(5) Uani 1 d . . 
C72 C -0.3812(2) 0.75676(13) -0.02974(13) 0.0276(6) Uani 1 d . . 
C73 C -0.3769(2) 0.76761(14) 0.03492(14) 0.0333(6) Uani 1 d . . 
C74 C -0.3001(2) 0.7889(2) 0.07882(14) 0.0384(7) Uani 1 d . . 
C75 C -0.2291(2) 0.79793(15) 0.05679(14) 0.0350(6) Uani 1 d . . 
C76 C -0.2361(2) 0.78659(13) -0.00909(13) 0.0274(6) Uani 1 d . . 
C81 C -0.2553(2) 0.62926(12) -0.03338(12) 0.0230(5) Uani 1 d . . 
C82 C -0.2799(2) 0.62713(13) 0.02426(13) 0.0255(5) Uani 1 d . . 
C83 C -0.2221(2) 0.63592(14) 0.08672(13) 0.0312(6) Uani 1 d . . 
C84 C -0.1356(2) 0.64700(14) 0.09454(13) 0.0330(6) Uani 1 d . . 
C85 C -0.1070(2) 0.65015(14) 0.03908(13) 0.0291(6) Uani 1 d . . 
C86 C -0.1671(2) 0.64242(12) -0.02213(12) 0.0243(5) Uani 1 d . . 
C91 C -0.2746(2) 0.56394(12) -0.14841(12) 0.0247(5) Uani 1 d . . 
C92 C -0.2111(2) 0.51773(13) -0.11919(13) 0.0267(5) Uani 1 d . . 
C93 C -0.1794(2) 0.47345(14) -0.15487(15) 0.0331(6) Uani 1 d . . 
C94 C -0.2116(2) 0.47356(14) -0.22335(15) 0.0360(7) Uani 1 d . . 
C95 C -0.2735(2) 0.51661(14) -0.25437(14) 0.0346(6) Uani 1 d . . 
C96 C -0.3044(2) 0.55956(13) -0.21686(13) 0.0282(6) Uani 1 d . . 
C101 C -0.4153(2) 0.58464(13) -0.11387(12) 0.0246(5) Uani 1 d . . 
C102 C -0.4188(2) 0.52615(14) -0.08198(13) 0.0292(6) Uani 1 d . . 
C103 C -0.4952(2) 0.49427(14) -0.08397(15) 0.0358(7) Uani 1 d . . 
C104 C -0.5747(2) 0.5209(2) -0.1199(2) 0.0387(7) Uani 1 d . . 
C105 C -0.5749(2) 0.57758(15) -0.15272(14) 0.0346(6) Uani 1 d . . 
C106 C -0.4969(2) 0.60724(13) -0.15051(12) 0.0268(5) Uani 1 d . . 
C114 C 0.0283(5) 0.9495(3) -0.0034(3) 0.0404(15) Uani 0.50 d P . 
C112 C -0.1077(6) 0.9525(4) 0.0172(4) 0.048(2) Uani 0.50 d P . 
C113 C -0.0372(9) 0.9210(5) 0.0069(5) 0.096(4) Uani 0.50 d P . 
C111 C -0.1026(15) 1.0111(19) 0.0143(8) 0.309(23) Uani 0.50 d P . 
C115 C 0.0439(7) 1.0127(5) -0.0065(4) 0.079(3) Uani 0.50 d P . 
  
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 
In1 0.03482(13) 0.04037(14) 0.02956(12) 0.00152(8) 0.00714(9) 0.00842(9) 
In2 0.0489(2) 0.03480(13) 0.03253(13) 0.00474(8) 0.01060(10) 0.00531(10) 
B1 0.0240(15) 0.0245(14) 0.0235(14) -0.0006(11) 0.0099(11) 0.0022(12) 
B2 0.0227(14) 0.0247(14) 0.0232(14) 0.0025(11) 0.0086(11) 0.0003(12) 
O 0.0275(10) 0.0273(11) 0.0181(10) 0.0004(8) 0.0057(8) 0.0007(8) 
F52 0.0351(9) 0.0279(8) 0.0334(8) -0.0014(6) 0.0184(7) 0.0028(7) 
F53 0.0386(10) 0.0489(11) 0.0471(10) -0.0014(8) 0.0274(8) 0.0037(8) 
F54 0.0419(10) 0.0558(11) 0.0419(10) -0.0001(8) 0.0224(8) -0.0166(9) 
F55 0.0705(14) 0.0317(10) 0.0644(12) -0.0019(9) 0.0372(11) -0.0129(9) 
F56 0.0506(11) 0.0263(8) 0.0556(11) -0.0028(8) 0.0312(9) 0.0013(8) 
F62 0.0414(10) 0.0420(10) 0.0242(8) 0.0003(7) 0.0111(7) 0.0129(8) 
F63 0.0470(11) 0.0736(14) 0.0246(9) -0.0005(9) 0.0013(7) 0.0139(10) 
F64 0.0390(11) 0.0730(14) 0.0448(10) 0.0160(10) 0.0043(8) 0.0258(10) 
F65 0.0466(11) 0.0506(11) 0.0485(10) 0.0091(9) 0.0208(8) 0.0270(9) 
F66 0.0401(10) 0.0351(9) 0.0335(9) -0.0025(7) 0.0138(7) 0.0117(8) 
F72 0.0236(8) 0.0442(10) 0.0326(8) 0.0013(7) 0.0105(6) -0.0015(7) 
F73 0.0472(11) 0.0618(12) 0.0431(10) -0.0001(9) 0.0308(9) 0.0008(9) 
F74 0.0714(14) 0.0768(14) 0.0293(10) -0.0142(9) 0.0240(9) -0.0090(12) 
F75 0.0494(12) 0.0624(13) 0.0326(10) -0.0124(8) 0.0034(8) -0.0131(9) 
F76 0.0265(8) 0.0425(9) 0.0318(8) -0.0007(7) 0.0088(6) -0.0049(7) 
F82 0.0311(9) 0.0383(9) 0.0324(8) -0.0008(7) 0.0172(7) -0.0054(7) 
F83 0.0524(11) 0.0528(11) 0.0250(8) -0.0041(7) 0.0188(7) -0.0121(9) 
F84 0.0467(11) 0.0631(13) 0.0256(8) -0.0035(8) -0.0017(7) -0.0161(10) 
F85 0.0230(8) 0.0511(11) 0.0392(9) -0.0010(8) 0.0028(7) -0.0071(8) 
F86 0.0243(8) 0.0379(9) 0.0270(7) -0.0017(6) 0.0116(6) -0.0028(7) 
F92 0.0303(8) 0.0305(8) 0.0285(8) 0.0014(6) 0.0073(6) 0.0062(7) 
F93 0.0479(11) 0.0336(9) 0.0514(10) 0.0027(8) 0.0241(8) 0.0128(8) 
F94 0.085(2) 0.0400(11) 0.0517(11) -0.0114(9) 0.0366(11) 0.0134(10) 
F95 0.0648(12) 0.0436(11) 0.0271(9) -0.0107(7) 0.0159(8) -0.0067(9) 
F96 0.0348(9) 0.0384(9) 0.0267(8) -0.0034(7) 0.0017(6) 0.0029(7) 
F102 0.0212(8) 0.0337(9) 0.0454(9) 0.0110(7) 0.0077(7) 0.0010(7) 
F103 0.0280(9) 0.0426(11) 0.0798(13) 0.0269(10) 0.0119(9) -0.0025(8) 
F104 0.0233(10) 0.0574(13) 0.094(2) 0.0291(11) 0.0098(9) -0.0070(9) 
F105 0.0201(9) 0.0566(12) 0.0640(12) 0.0205(10) 0.0004(8) 0.0019(8) 
F106 0.0277(8) 0.0357(9) 0.0357(8) 0.0095(7) 0.0064(6) 0.0010(7) 
C11 0.0267(14) 0.0310(15) 0.0286(14) 0.0031(11) 0.0031(10) -0.0011(12) 
C12 0.034(2) 0.0281(14) 0.0244(13) -0.0002(11) 0.0059(11) 0.0054(12) 
C13 0.0304(15) 0.034(2) 0.0293(14) -0.0032(11) 0.0106(11) 0.0009(12) 
C14 0.0287(14) 0.0326(15) 0.0294(14) -0.0035(11) 0.0081(11) 0.0004(12) 
C15 0.0240(14) 0.0331(15) 0.0285(13) 0.0015(11) 0.0067(10) 0.0038(12) 
C110 0.038(2) 0.037(2) 0.045(2) 0.0032(14) 0.0040(14) -0.0066(14) 
C120 0.053(2) 0.037(2) 0.034(2) -0.0043(13) 0.0137(13) 0.0069(15) 
C130 0.033(2) 0.056(2) 0.050(2) -0.010(2) 0.0207(14) -0.004(2) 
C140 0.042(2) 0.044(2) 0.043(2) -0.0134(14) 0.0147(14) -0.0073(15) 
C150 0.034(2) 0.044(2) 0.041(2) 0.0015(14) 0.0156(13) 0.0042(14) 
C21 0.090(3) 0.038(2) 0.048(2) -0.001(2) 0.038(2) 0.003(2) 
C22 0.075(3) 0.058(2) 0.049(2) 0.000(2) 0.000(2) 0.019(2) 
C23 0.056(2) 0.054(2) 0.061(2) -0.016(2) -0.007(2) 0.004(2) 
C24 0.048(2) 0.041(2) 0.044(2) -0.0086(14) 0.0074(15) -0.003(2) 
C25 0.048(2) 0.044(2) 0.043(2) -0.0074(15) 0.0074(15) 0.008(2) 
C26 0.043(2) 0.067(3) 0.055(2) -0.017(2) 0.024(2) -0.004(2) 
C27 0.117(4) 0.065(3) 0.085(3) -0.005(3) 0.054(3) -0.009(3) 
C31 0.091(3) 0.071(3) 0.057(2) 0.041(2) 0.044(2) 0.050(3) 
C32 0.085(3) 0.040(2) 0.111(4) 0.005(2) 0.057(3) -0.007(2) 
C33 0.090(3) 0.049(2) 0.087(3) -0.012(2) 0.041(3) -0.016(2) 
C34 0.064(3) 0.043(2) 0.056(2) 0.001(2) 0.021(2) 0.002(2) 
C35 0.053(2) 0.051(2) 0.048(2) 0.011(2) 0.020(2) 0.005(2) 
C36 0.045(2) 0.078(3) 0.049(2) 0.014(2) 0.016(2) 0.011(2) 
C37 0.092(4) 0.097(4) 0.071(3) 0.011(3) 0.022(3) 0.018(3) 
C41 0.0293(15) 0.0307(15) 0.0373(15) 0.0033(12) 0.0138(12) -0.0041(12) 
C42 0.043(2) 0.033(2) 0.035(2) -0.0022(12) 0.0167(13) 0.0051(13) 
C43 0.040(2) 0.037(2) 0.058(2) 0.002(2) 0.0090(15) 0.0106(15) 
C44 0.054(2) 0.040(2) 0.040(2) 0.0068(14) 0.0006(14) -0.005(2) 
C45 0.063(2) 0.043(2) 0.035(2) -0.0043(14) 0.020(2) -0.017(2) 
C46 0.039(2) 0.038(2) 0.050(2) -0.0058(14) 0.0260(14) -0.0083(14) 
C47 0.038(2) 0.058(2) 0.055(2) 0.015(2) 0.0103(15) 0.005(2) 
C51 0.0250(13) 0.0279(14) 0.0226(12) 0.0017(10) 0.0075(10) 0.0020(11) 
C52 0.0259(13) 0.0267(14) 0.0251(12) 0.0040(10) 0.0068(10) 0.0029(11) 
C53 0.0269(14) 0.040(2) 0.0273(13) 0.0040(12) 0.0116(11) 0.0054(12) 
C54 0.032(2) 0.044(2) 0.0253(13) 0.0053(12) 0.0114(11) -0.0085(13) 
C55 0.042(2) 0.0281(15) 0.0333(15) 0.0043(12) 0.0119(12) -0.0060(13) 
C56 0.034(2) 0.0290(15) 0.0327(14) -0.0003(11) 0.0167(12) 0.0024(12) 
C61 0.0255(14) 0.0299(14) 0.0263(13) 0.0046(11) 0.0097(10) 0.0023(11) 
C62 0.0301(15) 0.0339(15) 0.0278(13) 0.0016(11) 0.0123(11) 0.0034(12) 
C63 0.036(2) 0.047(2) 0.0232(14) 0.0027(12) 0.0059(11) 0.0034(14) 
C64 0.026(2) 0.059(2) 0.0316(15) 0.0105(14) 0.0060(11) 0.0118(15) 
C65 0.034(2) 0.040(2) 0.041(2) 0.0087(13) 0.0187(13) 0.0130(13) 
C66 0.0293(15) 0.0335(15) 0.0308(14) 0.0033(12) 0.0127(11) 0.0045(12) 
C71 0.0246(13) 0.0255(13) 0.0267(12) 0.0008(10) 0.0108(10) 0.0034(11) 
C72 0.0245(14) 0.0292(14) 0.0295(14) 0.0006(11) 0.0086(11) 0.0052(11) 
C73 0.036(2) 0.035(2) 0.0348(15) 0.0016(12) 0.0199(12) 0.0037(13) 
C74 0.052(2) 0.041(2) 0.0268(14) -0.0038(13) 0.0183(13) 0.0010(15) 
C75 0.038(2) 0.037(2) 0.0283(14) -0.0065(12) 0.0068(12) -0.0036(14) 
C76 0.0281(14) 0.0270(14) 0.0301(13) -0.0009(11) 0.0133(11) -0.0005(11) 
C81 0.0242(13) 0.0215(12) 0.0245(12) 0.0003(10) 0.0091(10) 0.0017(10) 
C82 0.0258(14) 0.0237(13) 0.0294(13) 0.0002(10) 0.0120(10) -0.0019(11) 
C83 0.044(2) 0.0303(14) 0.0221(13) 0.0005(11) 0.0136(11) -0.0033(13) 
C84 0.037(2) 0.035(2) 0.0226(13) -0.0004(11) 0.0015(11) -0.0042(13) 
C85 0.0235(14) 0.0301(14) 0.0307(14) -0.0004(11) 0.0036(10) -0.0022(11) 
C86 0.0266(14) 0.0244(13) 0.0229(12) 0.0014(10) 0.0089(10) 0.0007(11) 
C91 0.0239(13) 0.0243(13) 0.0274(13) -0.0010(10) 0.0103(10) -0.0036(11) 
C92 0.0254(14) 0.0282(14) 0.0275(13) -0.0004(11) 0.0096(10) -0.0015(11) 
C93 0.035(2) 0.0254(14) 0.042(2) 0.0003(12) 0.0175(13) 0.0018(12) 
C94 0.049(2) 0.0277(14) 0.038(2) -0.0093(12) 0.0238(14) 0.0007(14) 
C95 0.044(2) 0.034(2) 0.0279(14) -0.0085(12) 0.0140(12) -0.0100(14) 
C96 0.0277(14) 0.0275(14) 0.0281(13) -0.0017(11) 0.0065(11) -0.0020(11) 
C101 0.0215(13) 0.0268(13) 0.0259(13) -0.0018(10) 0.0078(10) -0.0010(11) 
C102 0.0206(13) 0.0327(15) 0.0330(14) 0.0036(11) 0.0061(10) 0.0024(11) 
C103 0.029(2) 0.032(2) 0.046(2) 0.0096(13) 0.0115(12) -0.0018(12) 
C104 0.0212(14) 0.044(2) 0.050(2) 0.0063(14) 0.0090(12) -0.0076(13) 
C105 0.0197(13) 0.041(2) 0.039(2) 0.0060(13) 0.0043(11) 0.0032(12) 
C106 0.0267(14) 0.0265(13) 0.0262(13) 0.0017(10) 0.0064(10) -0.0001(11) 
C114 0.040(4) 0.015(3) 0.065(4) -0.010(3) 0.014(3) -0.006(3) 
C112 0.051(5) 0.039(4) 0.054(4) -0.010(3) 0.017(3) -0.009(4) 
C113 0.140(11) 0.066(6) 0.060(6) -0.004(5) -0.003(6) 0.017(7) 
C111 0.186(20) 0.615(55) 0.076(10) -0.132(20) -0.034(10) 0.271(31) 
C115 0.080(7) 0.082(7) 0.058(5) 0.006(5) -0.005(5) -0.014(6) 
  
_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 
In2 C15 2.679(3) . ? 
In2 C14 2.693(3) . ? 
B1 O 1.551(4) . ? 
B1 C71 1.634(4) . ? 
B1 C51 1.644(4) . ? 
B1 C61 1.668(4) . ? 
B2 O 1.566(3) . ? 
B2 C81 1.634(4) . ? 
B2 C101 1.642(4) . ? 
B2 C91 1.656(4) . ? 
F52 C52 1.345(3) . ? 
F53 C53 1.345(3) . ? 
F54 C54 1.330(3) . ? 
F55 C55 1.338(3) . ? 
F56 C56 1.358(3) . ? 
F62 C62 1.359(3) . ? 
F63 C63 1.351(3) . ? 
F64 C64 1.347(3) . ? 
F65 C65 1.346(3) . ? 
F66 C66 1.348(3) . ? 
F72 C72 1.351(3) . ? 
F73 C73 1.347(3) . ? 
F74 C74 1.343(3) . ? 
F75 C75 1.347(4) . ? 
F76 C76 1.355(3) . ? 
F82 C82 1.347(3) . ? 
F83 C83 1.348(3) . ? 
F84 C84 1.341(3) . ? 
F85 C85 1.341(3) . ? 
F86 C86 1.355(3) . ? 
F92 C92 1.345(3) . ? 
F93 C93 1.342(3) . ? 
F94 C94 1.348(3) . ? 
F95 C95 1.359(3) . ? 
F96 C96 1.366(3) . ? 
F102 C102 1.345(3) . ? 
F103 C103 1.334(3) . ? 
F104 C104 1.334(3) . ? 
F105 C105 1.349(3) . ? 
F106 C106 1.357(3) . ? 
C11 C15 1.431(4) . ? 
C11 C12 1.440(4) . ? 
C11 C110 1.501(4) . ? 
C12 C13 1.425(4) . ? 
C12 C120 1.495(4) . ? 
C13 C14 1.438(4) . ? 
C13 C130 1.498(4) . ? 
C14 C15 1.427(4) . ? 
C14 C140 1.509(4) . ? 
C15 C150 1.505(4) . ? 
C21 C22 1.371(6) . ? 
C21 C26 1.396(6) . ? 
C21 C27 1.498(6) . ? 
C22 C23 1.371(6) . ? 
C23 C24 1.362(5) . ? 
C24 C25 1.364(5) . ? 
C25 C26 1.403(5) . ? 
C31 C32 1.407(7) . ? 
C31 C36 1.413(6) . ? 
C31 C37 1.463(6) . ? 
C32 C33 1.333(6) . ? 
C33 C34 1.361(5) . ? 
C34 C35 1.365(5) . ? 
C35 C36 1.373(5) . ? 
C41 C42 1.386(4) . ? 
C41 C46 1.393(4) . ? 
C41 C47 1.489(4) . ? 
C42 C43 1.386(5) . ? 
C43 C44 1.388(5) . ? 
C44 C45 1.392(5) . ? 
C45 C46 1.388(5) . ? 
C51 C52 1.389(4) . ? 
C51 C56 1.395(4) . ? 
C52 C53 1.395(4) . ? 
C53 C54 1.367(4) . ? 
C54 C55 1.397(4) . ? 
C55 C56 1.372(4) . ? 
C61 C62 1.388(4) . ? 
C61 C66 1.402(4) . ? 
C62 C63 1.373(4) . ? 
C63 C64 1.361(4) . ? 
C64 C65 1.376(4) . ? 
C65 C66 1.378(4) . ? 
C71 C76 1.375(4) . ? 
C71 C72 1.398(3) . ? 
C72 C73 1.368(4) . ? 
C73 C74 1.371(4) . ? 
C74 C75 1.369(4) . ? 
C75 C76 1.385(4) . ? 
C81 C86 1.389(4) . ? 
C81 C82 1.393(3) . ? 
C82 C83 1.376(4) . ? 
C83 C84 1.366(4) . ? 
C84 C85 1.386(4) . ? 
C85 C86 1.368(4) . ? 
C91 C96 1.383(4) . ? 
C91 C92 1.399(4) . ? 
C92 C93 1.382(4) . ? 
C93 C94 1.383(4) . ? 
C94 C95 1.348(4) . ? 
C95 C96 1.383(4) . ? 
C101 C106 1.384(4) . ? 
C101 C102 1.399(4) . ? 
C102 C103 1.383(4) . ? 
C103 C104 1.385(4) . ? 
C104 C105 1.366(4) . ? 
C105 C106 1.383(4) . ? 
C114 C113 1.282(14) . ? 
C114 C115 1.342(12) . ? 
C114 C115 1.465(13) 3_575 ? 
C114 C111 1.52(4) 3_575 ? 
C112 C111 1.22(4) . ? 
C112 C115 1.326(12) 3_575 ? 
C112 C113 1.379(15) . ? 
C113 C115 1.381(14) 3_575 ? 
C111 C115 1.12(2) 3_575 ? 
C111 C114 1.52(4) 3_575 ? 
C115 C111 1.12(2) 3_575 ? 
C115 C112 1.326(12) 3_575 ? 
C115 C113 1.381(14) 3_575 ? 
C115 C114 1.465(13) 3_575 ? 
C115 C115 1.60(2) 3_575 ? 
  
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 
C15 In2 C14 30.81(8) . . ? 
O B1 C71 107.8(2) . . ? 
O B1 C51 109.7(2) . . ? 
C71 B1 C51 113.7(2) . . ? 
O B1 C61 108.1(2) . . ? 
C71 B1 C61 113.1(2) . . ? 
C51 B1 C61 104.3(2) . . ? 
O B2 C81 107.4(2) . . ? 
O B2 C101 109.3(2) . . ? 
C81 B2 C101 115.6(2) . . ? 
O B2 C91 108.0(2) . . ? 
C81 B2 C91 111.6(2) . . ? 
C101 B2 C91 104.7(2) . . ? 
B1 O B2 141.1(2) . . ? 
C15 C11 C12 107.8(2) . . ? 
C15 C11 C110 127.0(3) . . ? 
C12 C11 C110 125.2(3) . . ? 
C13 C12 C11 108.1(2) . . ? 
C13 C12 C120 126.2(3) . . ? 
C11 C12 C120 125.6(3) . . ? 
C12 C13 C14 107.8(2) . . ? 
C12 C13 C130 124.9(3) . . ? 
C14 C13 C130 127.3(3) . . ? 
C15 C14 C13 108.2(2) . . ? 
C15 C14 C140 125.6(2) . . ? 
C13 C14 C140 126.2(3) . . ? 
C15 C14 In2 74.1(2) . . ? 
C13 C14 In2 76.9(2) . . ? 
C140 C14 In2 115.0(2) . . ? 
C14 C15 C11 108.0(2) . . ? 
C14 C15 C150 126.0(3) . . ? 
C11 C15 C150 125.9(3) . . ? 
C14 C15 In2 75.1(2) . . ? 
C11 C15 In2 76.36(15) . . ? 
C150 C15 In2 115.1(2) . . ? 
C22 C21 C26 118.9(4) . . ? 
C22 C21 C27 118.5(4) . . ? 
C26 C21 C27 122.5(4) . . ? 
C23 C22 C21 120.3(4) . . ? 
C24 C23 C22 121.2(4) . . ? 
C23 C24 C25 120.3(4) . . ? 
C24 C25 C26 119.4(3) . . ? 
C21 C26 C25 119.9(4) . . ? 
C32 C31 C36 117.5(3) . . ? 
C32 C31 C37 119.5(4) . . ? 
C36 C31 C37 123.0(5) . . ? 
C33 C32 C31 121.4(4) . . ? 
C32 C33 C34 120.7(4) . . ? 
C33 C34 C35 120.3(4) . . ? 
C34 C35 C36 120.9(4) . . ? 
C35 C36 C31 119.1(4) . . ? 
C42 C41 C46 118.2(3) . . ? 
C42 C41 C47 121.2(3) . . ? 
C46 C41 C47 120.5(3) . . ? 
C41 C42 C43 121.1(3) . . ? 
C42 C43 C44 120.4(3) . . ? 
C43 C44 C45 119.0(3) . . ? 
C46 C45 C44 120.2(3) . . ? 
C45 C46 C41 121.0(3) . . ? 
C52 C51 C56 113.6(2) . . ? 
C52 C51 B1 127.5(2) . . ? 
C56 C51 B1 118.9(2) . . ? 
F52 C52 C51 121.4(2) . . ? 
F52 C52 C53 115.4(2) . . ? 
C51 C52 C53 123.2(3) . . ? 
F53 C53 C54 119.5(2) . . ? 
F53 C53 C52 119.8(3) . . ? 
C54 C53 C52 120.7(2) . . ? 
F54 C54 C53 122.0(3) . . ? 
F54 C54 C55 119.7(3) . . ? 
C53 C54 C55 118.4(2) . . ? 
F55 C55 C56 121.4(3) . . ? 
F55 C55 C54 119.5(3) . . ? 
C56 C55 C54 119.1(3) . . ? 
F56 C56 C55 116.1(2) . . ? 
F56 C56 C51 118.7(2) . . ? 
C55 C56 C51 125.1(2) . . ? 
C62 C61 C66 112.4(2) . . ? 
C62 C61 B1 120.5(2) . . ? 
C66 C61 B1 126.8(2) . . ? 
F62 C62 C63 116.4(2) . . ? 
F62 C62 C61 118.2(2) . . ? 
C63 C62 C61 125.3(3) . . ? 
F63 C63 C64 119.9(3) . . ? 
F63 C63 C62 120.7(3) . . ? 
C64 C63 C62 119.4(3) . . ? 
F64 C64 C63 120.9(3) . . ? 
F64 C64 C65 120.1(3) . . ? 
C63 C64 C65 119.0(3) . . ? 
F65 C65 C64 119.5(3) . . ? 
F65 C65 C66 120.5(3) . . ? 
C64 C65 C66 119.9(3) . . ? 
F66 C66 C65 114.9(2) . . ? 
F66 C66 C61 121.2(2) . . ? 
C65 C66 C61 123.9(3) . . ? 
C76 C71 C72 113.4(2) . . ? 
C76 C71 B1 126.1(2) . . ? 
C72 C71 B1 120.5(2) . . ? 
F72 C72 C73 116.6(2) . . ? 
F72 C72 C71 119.0(2) . . ? 
C73 C72 C71 124.5(3) . . ? 
F73 C73 C72 120.5(3) . . ? 
F73 C73 C74 120.1(2) . . ? 
C72 C73 C74 119.4(3) . . ? 
F74 C74 C75 120.0(3) . . ? 
F74 C74 C73 121.2(3) . . ? 
C75 C74 C73 118.9(3) . . ? 
F75 C75 C74 119.8(3) . . ? 
F75 C75 C76 120.2(3) . . ? 
C74 C75 C76 119.9(3) . . ? 
F76 C76 C71 121.3(2) . . ? 
F76 C76 C75 114.8(2) . . ? 
C71 C76 C75 123.8(2) . . ? 
C86 C81 C82 113.7(2) . . ? 
C86 C81 B2 120.4(2) . . ? 
C82 C81 B2 125.9(2) . . ? 
F82 C82 C83 116.0(2) . . ? 
F82 C82 C81 120.6(2) . . ? 
C83 C82 C81 123.4(2) . . ? 
F83 C83 C84 119.3(2) . . ? 
F83 C83 C82 120.7(3) . . ? 
C84 C83 C82 120.0(2) . . ? 
F84 C84 C83 120.6(2) . . ? 
F84 C84 C85 120.0(3) . . ? 
C83 C84 C85 119.4(2) . . ? 
F85 C85 C86 121.4(2) . . ? 
F85 C85 C84 120.1(2) . . ? 
C86 C85 C84 118.5(3) . . ? 
F86 C86 C85 115.4(2) . . ? 
F86 C86 C81 119.7(2) . . ? 
C85 C86 C81 124.9(2) . . ? 
C96 C91 C92 113.0(2) . . ? 
C96 C91 B2 120.7(2) . . ? 
C92 C91 B2 126.1(2) . . ? 
F92 C92 C93 114.7(2) . . ? 
F92 C92 C91 121.6(2) . . ? 
C93 C92 C91 123.7(3) . . ? 
F93 C93 C94 120.2(2) . . ? 
F93 C93 C92 120.5(3) . . ? 
C94 C93 C92 119.3(3) . . ? 
F94 C94 C95 121.0(3) . . ? 
F94 C94 C93 119.2(3) . . ? 
C95 C94 C93 119.8(2) . . ? 
C94 C95 F95 120.6(3) . . ? 
C94 C95 C96 119.2(3) . . ? 
F95 C95 C96 120.2(3) . . ? 
F96 C96 C95 115.9(2) . . ? 
F96 C96 C91 119.0(2) . . ? 
C95 C96 C91 125.0(3) . . ? 
C106 C101 C102 113.3(2) . . ? 
C106 C101 B2 127.8(2) . . ? 
C102 C101 B2 118.8(2) . . ? 
F102 C102 C103 116.1(2) . . ? 
F102 C102 C101 119.4(2) . . ? 
C103 C102 C101 124.5(2) . . ? 
F103 C103 C102 120.8(3) . . ? 
F103 C103 C104 120.2(3) . . ? 
C102 C103 C104 119.0(3) . . ? 
F104 C104 C105 121.0(3) . . ? 
F104 C104 C103 120.1(3) . . ? 
C105 C104 C103 118.9(3) . . ? 
F105 C105 C104 119.5(3) . . ? 
F105 C105 C106 120.2(3) . . ? 
C104 C105 C106 120.3(3) . . ? 
F106 C106 C101 121.1(2) . . ? 
F106 C106 C105 114.9(2) . . ? 
C101 C106 C105 124.0(2) . . ? 
C113 C114 C115 129.5(9) . . ? 
C113 C114 C115 59.9(7) . 3_575 ? 
C115 C114 C115 69.6(8) . 3_575 ? 
C113 C114 C111 174.9(11) . 3_575 ? 
C115 C114 C111 45.5(10) . 3_575 ? 
C115 C114 C111 115.1(11) 3_575 3_575 ? 
C111 C112 C115 51.9(12) . 3_575 ? 
C111 C112 C113 113.3(14) . . ? 
C115 C112 C113 61.3(8) 3_575 . ? 
C114 C113 C115 66.7(8) . 3_575 ? 
C114 C113 C112 124.1(9) . . ? 
C115 C113 C112 57.4(7) 3_575 . ? 
C115 C111 C112 68.9(15) 3_575 . ? 
C115 C111 C114 58.7(17) 3_575 3_575 ? 
C112 C111 C114 127.6(12) . 3_575 ? 
C111 C115 C112 59.2(22) 3_575 3_575 ? 
C111 C115 C114 75.7(23) 3_575 . ? 
C112 C115 C114 134.9(11) 3_575 . ? 
C111 C115 C113 120.4(25) 3_575 3_575 ? 
C112 C115 C113 61.2(8) 3_575 3_575 ? 
C114 C115 C113 163.9(12) . 3_575 ? 
C111 C115 C114 173.8(25) 3_575 3_575 ? 
C112 C115 C114 114.7(9) 3_575 3_575 ? 
C114 C115 C114 110.4(8) . 3_575 ? 
C113 C115 C114 53.4(8) 3_575 3_575 ? 
C111 C115 C115 134.6(27) 3_575 3_575 ? 
C112 C115 C115 166.2(14) 3_575 3_575 ? 
C114 C115 C115 58.8(7) . 3_575 ? 
C113 C115 C115 105.0(13) 3_575 3_575 ? 
C114 C115 C115 51.6(7) 3_575 3_575 ? 
  
_refine_diff_density_max    1.147 
_refine_diff_density_min   -0.844 
_refine_diff_density_rms    0.081 
  
  
  
  

 
data_ccnew 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 Contact: Alan H. Cowley 
 e-mail: acowley@mail.utexas.edu 
  
 Authors: Alan H. Cowley, Charles L.B. Macdonald, Joel S. Silverman, 
 John D. Gorden, Andreas Voigt 
  
 Submitted to: Chemical Communications 
; 
_chemical_name_common             
;
'distannocenium tetrakis(pentafluorophenyl)gallate'
;
_chemical_formula_moiety          '[C30 H45 Sn2][C24 F20 Ga]'
_chemical_formula_structural      
;
'[(C10 H15) Sn (C10 H15) Sn (C10 H15)][(C6 F5)4 Ga]'
;
_chemical_formula_analytical      'C54 H45 F20 Ga Sn2' 
_chemical_formula_sum             'C54 H45 F20 Ga Sn2' 
_chemical_formula_weight          1381.00 
_chemical_melting_point           '> 250 C' 
_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' 
 'Sn'  'Sn'  -0.6537   1.4246 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    Cc 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x, -y, z+1/2' 
 'x+1/2, y+1/2, z' 
 'x+1/2, -y+1/2, z+1/2' 
  
_cell_length_a                    22.147(4) 
_cell_length_b                    15.092(3) 
_cell_length_c                    17.352(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  115.11(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5251.6(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     n/a 
_cell_measurement_theta_min       n/a 
_cell_measurement_theta_max       n/a 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       n/a 
_exptl_crystal_density_diffrn     1.747 
_exptl_crystal_density_method     n/a 
_exptl_crystal_F_000              2720 
_exptl_absorpt_coefficient_mu     1.561 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   n/a 
_exptl_absorpt_correction_T_max   n/a 
  
_exptl_special_details 
; 
 Crystals grown from slow cooling of boiling toluene solution 
; 
  
_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        'Nonius KAPPA-CCD' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          n/a 
_diffrn_standards_interval_count  n/a 
_diffrn_standards_interval_time   n/a 
_diffrn_standards_decay_%         n/a 
_diffrn_reflns_number             11426 
_diffrn_reflns_av_R_equivalents   0.0289 
_diffrn_reflns_av_sigmaI/netI     0.1154 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.99 
_diffrn_reflns_theta_max          27.43 
_reflns_number_total              11420 
_reflns_number_observed           6586 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Collect software, Nonius B.V. 1998' 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_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 3 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^)+(0.0000P)^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     n/a 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        n/a 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00 
_refine_ls_number_reflns          11417 
_refine_ls_number_parameters      499 
_refine_ls_number_restraints      14 
_refine_ls_R_factor_all           0.1433 
_refine_ls_R_factor_obs           0.0631 
_refine_ls_wR_factor_all          0.0968 
_refine_ls_wR_factor_obs          0.0824 
_refine_ls_goodness_of_fit_all    1.344 
_refine_ls_goodness_of_fit_obs    1.532 
_refine_ls_restrained_S_all       1.344 
_refine_ls_restrained_S_obs       1.530 
_refine_ls_shift/esd_max          -0.840 
_refine_ls_shift/esd_mean         0.073 
  
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 
Sn1 Sn 0.75155(3) -0.09013(10) 1.20854(3) 0.0298(4) Uani 1 d . . 
Sn2 Sn 0.49997(3) -0.09000(10) 1.16233(3) 0.0299(4) Uani 1 d . . 
Ga Ga 0.1251(2) 0.08680(4) 0.6845(2) 0.0250(2) Uani 1 d . . 
F42 F 0.0512(5) 0.2124(8) 0.7520(8) 0.038(3) Uani 1 d . . 
F43 F 0.0890(7) 0.3241(10) 0.8827(9) 0.054(4) Uani 1 d . . 
F44 F 0.2204(7) 0.3442(10) 0.9888(8) 0.056(4) Uani 1 d . . 
F45 F 0.3130(5) 0.2508(8) 0.9580(8) 0.040(3) Uani 1 d . . 
F46 F 0.2787(6) 0.1407(8) 0.8316(7) 0.036(3) Uiso 1 d . . 
F52 F 0.0848(6) 0.0433(9) 0.8417(7) 0.040(3) Uani 1 d . . 
F53 F 0.0029(7) -0.0804(10) 0.8551(10) 0.071(5) Uani 1 d . . 
F54 F -0.0629(7) -0.1939(8) 0.7234(10) 0.060(4) Uani 1 d . . 
F55 F -0.0476(7) -0.1764(8) 0.5763(10) 0.066(4) Uani 1 d . . 
F56 F 0.0323(5) -0.0513(8) 0.5596(7) 0.035(3) Uani 1 d . . 
F62 F 0.2227(5) -0.0490(8) 0.8107(8) 0.047(3) Uani 1 d . . 
F63 F 0.3006(6) -0.1792(9) 0.7955(8) 0.051(4) Uani 1 d . . 
F64 F 0.3122(6) -0.1966(9) 0.6482(10) 0.070(5) Uani 1 d . . 
F65 F 0.2488(6) -0.0831(9) 0.5174(8) 0.051(4) Uani 1 d . . 
F66 F 0.1717(7) 0.0431(10) 0.5318(9) 0.056(4) Uani 1 d . . 
F72 F -0.0246(5) 0.1379(9) 0.5446(8) 0.041(3) Uani 1 d . . 
F73 F -0.0649(6) 0.2561(9) 0.4113(7) 0.048(4) Uani 1 d . . 
F74 F 0.0290(6) 0.3495(9) 0.3830(7) 0.042(3) Uani 1 d . . 
F75 F 0.1605(6) 0.3276(10) 0.4880(8) 0.049(4) Uani 1 d . . 
F76 F 0.1984(6) 0.2120(8) 0.6176(8) 0.041(3) Uani 1 d . . 
C41 C 0.1587(9) 0.1685(14) 0.7821(13) 0.027(5) Uani 1 d . . 
C42 C 0.1154(9) 0.2172(12) 0.8033(11) 0.013(3) Uani 1 d U . 
C43 C 0.1331(10) 0.2795(14) 0.8709(12) 0.029(5) Uani 1 d . . 
C44 C 0.1990(12) 0.2872(16) 0.9192(13) 0.037(6) Uani 1 d . . 
C45 C 0.2512(12) 0.2433(16) 0.9110(15) 0.027(5) Uiso 1 d . . 
C46 C 0.2322(9) 0.1867(14) 0.8450(13) 0.020(4) Uani 1 d . . 
C51 C 0.0609(9) 0.0113(11) 0.7010(12) 0.033(5) Uani 1 d . . 
C52 C 0.0542(8) -0.0065(11) 0.7778(10) 0.017(3) Uani 1 d U . 
C53 C 0.0115(12) -0.0720(16) 0.7852(15) 0.038(6) Uiso 1 d . . 
C54 C -0.0207(6) -0.1252(8) 0.7260(8) 0.028(3) Uiso 1 d . . 
C55 C -0.0198(9) -0.1268(14) 0.6382(14) 0.031(4) Uani 1 d . . 
C56 C 0.0260(9) -0.0598(14) 0.6319(13) 0.028(5) Uiso 1 d . . 
C61 C 0.1922(8) -0.0036(10) 0.6740(11) 0.014(3) Uiso 1 d . . 
C62 C 0.2275(10) -0.0521(14) 0.7327(14) 0.033(5) Uani 1 d . . 
C63 C 0.2621(10) -0.1151(13) 0.7266(14) 0.036(5) Uani 1 d . . 
C64 C 0.2762(5) -0.1335(7) 0.6675(8) 0.026(3) Uiso 1 d . . 
C65 C 0.2426(11) -0.0765(16) 0.5925(15) 0.039(6) Uani 1 d . . 
C66 C 0.2059(10) -0.0136(15) 0.6057(14) 0.049(6) Uani 1 d . . 
C71 C 0.0852(10) 0.1694(13) 0.5825(13) 0.019(4) Uiso 1 d . . 
C72 C 0.0284(9) 0.1799(14) 0.5352(12) 0.028(5) Uani 1 d . . 
C73 C 0.0046(11) 0.2404(16) 0.4673(14) 0.030(5) Uani 1 d . . 
C74 C 0.0463(10) 0.2906(15) 0.4462(13) 0.025(5) Uiso 1 d . . 
C75 C 0.1123(11) 0.2780(15) 0.5028(15) 0.035(5) Uani 1 d . . 
C76 C 0.1279(10) 0.2225(16) 0.5666(14) 0.043(6) Uani 1 d . . 
C11 C 0.8265(8) 0.0410(11) 1.2622(10) 0.035(5) Uiso 1 d . . 
C12 C 0.8567(9) -0.0238(12) 1.3237(12) 0.031(5) Uiso 1 d . . 
C13 C 0.8802(6) -0.0873(9) 1.2799(8) 0.023(4) Uiso 1 d . . 
C14 C 0.8689(6) -0.0735(8) 1.2064(8) 0.027(4) Uiso 1 d . . 
C15 C 0.8329(6) 0.0092(8) 1.1818(9) 0.023(4) Uiso 1 d . . 
C21 C 0.3886(5) -0.0583(8) 1.1730(7) 0.016(3) Uiso 1 d . . 
C22 C 0.4256(7) 0.0217(8) 1.1877(9) 0.030(4) Uiso 1 d . . 
C23 C 0.4306(7) 0.0473(9) 1.1199(9) 0.022(4) Uiso 1 d . . 
C24 C 0.4000(8) -0.0171(12) 1.0533(12) 0.029(5) Uiso 1 d . . 
C25 C 0.3706(6) -0.0869(9) 1.0763(7) 0.025(4) Uiso 1 d . . 
C31 C 0.6395(7) -0.1603(10) 1.2367(9) 0.022(4) Uiso 1 d . . 
C32 C 0.6162(7) -0.1640(9) 1.1468(8) 0.020(4) Uiso 1 d . . 
C33 C 0.6071(8) -0.0678(10) 1.1135(10) 0.020(4) Uiso 1 d . . 
C34 C 0.6273(15) -0.0165(3) 1.1859(19) 0.0242(13) Uiso 1 d . . 
C35 C 0.6446(8) -0.0780(11) 1.2581(10) 0.022(4) Uiso 1 d . . 
C111 C 0.8001(6) 0.1308(8) 1.2807(8) 0.042(4) Uiso 1 d . . 
H11A H 0.7806(6) 0.1649(8) 1.2293(8) 0.064 Uiso 1 calc R . 
H11B H 0.8364(6) 0.1633(8) 1.3227(8) 0.064 Uiso 1 calc R . 
H11C H 0.7670(6) 0.1194(8) 1.3016(8) 0.064 Uiso 1 calc R . 
C121 C 0.8665(9) -0.0059(13) 1.4130(12) 0.057(6) Uiso 1 d . . 
H12A H 0.8885(9) -0.0556(13) 1.4484(12) 0.086 Uiso 1 calc R . 
H12B H 0.8240(9) 0.0031(13) 1.4141(12) 0.086 Uiso 1 calc R . 
H12C H 0.8934(9) 0.0462(13) 1.4339(12) 0.086 Uiso 1 calc R . 
C131 C 0.9200(7) -0.1597(10) 1.3422(11) 0.055(5) Uiso 1 d . . 
H13A H 0.9184(7) -0.1503(10) 1.3960(11) 0.083 Uiso 1 calc R . 
H13B H 0.9656(7) -0.1578(10) 1.3499(11) 0.083 Uiso 1 calc R . 
H13C H 0.9012(7) -0.2165(10) 1.3200(11) 0.083 Uiso 1 calc R . 
C141 C 0.8822(4) -0.1044(6) 1.1346(6) 0.022(2) Uiso 1 d . . 
H14A H 0.8595(4) -0.0668(6) 1.0862(6) 0.033 Uiso 1 calc R . 
H14B H 0.8665(4) -0.1641(6) 1.1204(6) 0.033 Uiso 1 calc R . 
H14C H 0.9293(4) -0.1025(6) 1.1503(6) 0.033 Uiso 1 calc R . 
C151 C 0.8108(7) 0.0586(9) 1.0980(9) 0.039(4) Uiso 1 d . . 
H15A H 0.7876(7) 0.1116(9) 1.1001(9) 0.058 Uiso 1 calc R . 
H15B H 0.7816(7) 0.0215(9) 1.0525(9) 0.058 Uiso 1 calc R . 
H15C H 0.8491(7) 0.0738(9) 1.0885(9) 0.058 Uiso 1 calc R . 
C211 C 0.3585(5) -0.1251(6) 1.2192(7) 0.034(3) Uiso 1 d . . 
H21A H 0.3363(5) -0.1730(6) 1.1813(7) 0.051 Uiso 1 calc R . 
H21B H 0.3272(5) -0.0942(6) 1.2343(7) 0.051 Uiso 1 calc R . 
H21C H 0.3939(5) -0.1483(6) 1.2697(7) 0.051 Uiso 1 calc R . 
C221 C 0.4492(8) 0.0728(9) 1.2705(9) 0.049(4) Uiso 1 d . . 
H22A H 0.4396(8) 0.0394(9) 1.3110(9) 0.074 Uiso 1 calc R . 
H22B H 0.4266(8) 0.1288(9) 1.2605(9) 0.074 Uiso 1 calc R . 
H22C H 0.4964(8) 0.0825(9) 1.2924(9) 0.074 Uiso 1 calc R . 
C231 C 0.4507(6) 0.1372(8) 1.1115(7) 0.040(3) Uiso 1 d . . 
H23A H 0.4516(6) 0.1439(8) 1.0570(7) 0.060 Uiso 1 calc R . 
H23B H 0.4943(6) 0.1485(8) 1.1557(7) 0.060 Uiso 1 calc R . 
H23C H 0.4194(6) 0.1784(8) 1.1162(7) 0.060 Uiso 1 calc R . 
C241 C 0.3881(8) -0.0185(11) 0.9587(11) 0.041(5) Uiso 1 d . . 
H24A H 0.4107(8) 0.0308(11) 0.9476(11) 0.062 Uiso 1 calc R . 
H24B H 0.3412(8) -0.0144(11) 0.9230(11) 0.062 Uiso 1 calc R . 
H24C H 0.4052(8) -0.0728(11) 0.9469(11) 0.062 Uiso 1 calc R . 
C251 C 0.3262(6) -0.1657(9) 1.0389(10) 0.036(4) Uiso 1 d . . 
H25A H 0.3180(6) -0.1952(9) 1.0826(10) 0.054 Uiso 1 calc R . 
H25B H 0.3476(6) -0.2059(9) 1.0155(10) 0.054 Uiso 1 calc R . 
H25C H 0.2847(6) -0.1463(9) 0.9947(10) 0.054 Uiso 1 calc R . 
C311 C 0.6476(9) -0.2390(10) 1.2902(10) 0.041(5) Uiso 1 d . . 
H31A H 0.6407(9) -0.2914(10) 1.2562(10) 0.062 Uiso 1 calc R . 
H31B H 0.6154(9) -0.2372(10) 1.3138(10) 0.062 Uiso 1 calc R . 
H31C H 0.6917(9) -0.2397(10) 1.3354(10) 0.062 Uiso 1 calc R . 
C321 C 0.6001(8) -0.2460(10) 1.0864(10) 0.034(4) Uiso 1 d . . 
H32A H 0.5853(8) -0.2263(10) 1.0287(10) 0.050 Uiso 1 calc R . 
H32B H 0.5656(8) -0.2806(10) 1.0916(10) 0.050 Uiso 1 calc R . 
H32C H 0.6395(8) -0.2816(10) 1.1020(10) 0.050 Uiso 1 calc R . 
C331 C 0.5854(8) -0.0373(9) 1.0232(10) 0.027(4) Uiso 1 d . . 
H33A H 0.5742(8) -0.0878(9) 0.9860(10) 0.041 Uiso 1 calc R . 
H33B H 0.6210(8) -0.0050(9) 1.0185(10) 0.041 Uiso 1 calc R . 
H33C H 0.5471(8) 0.0004(9) 1.0073(10) 0.041 Uiso 1 calc R . 
C341 C 0.6301(8) 0.0822(4) 1.1823(10) 0.036(2) Uiso 1 d . . 
H34A H 0.6452(8) 0.1060(4) 1.2387(10) 0.055 Uiso 1 calc R . 
H34B H 0.5865(8) 0.1049(4) 1.1472(10) 0.055 Uiso 1 calc R . 
H34C H 0.6605(8) 0.0991(4) 1.1586(10) 0.055 Uiso 1 calc R . 
C351 C 0.6715(10) -0.0454(10) 1.3497(12) 0.050(6) Uiso 1 d . . 
H35A H 0.6707(10) 0.0182(10) 1.3503(12) 0.076 Uiso 1 calc R . 
H35B H 0.7165(10) -0.0657(10) 1.3806(12) 0.076 Uiso 1 calc R . 
H35C H 0.6443(10) -0.0681(10) 1.3760(12) 0.076 Uiso 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 
Sn1 0.0241(8) 0.0326(10) 0.0384(9) -0.0042(8) 0.0187(7) -0.0036(8) 
Sn2 0.0242(8) 0.0314(10) 0.0360(9) 0.0031(8) 0.0148(7) 0.0020(8) 
Ga 0.0247(3) 0.0242(3) 0.0288(4) -0.001(2) 0.0141(3) -0.0018(15) 
F42 0.009(5) 0.051(8) 0.050(8) 0.003(6) 0.008(5) 0.001(5) 
F43 0.057(9) 0.061(9) 0.058(9) -0.009(7) 0.038(8) 0.023(7) 
F44 0.073(9) 0.051(8) 0.049(8) -0.004(7) 0.032(7) 0.007(7) 
F45 0.026(6) 0.051(7) 0.049(7) -0.017(6) 0.021(6) -0.009(5) 
F52 0.044(6) 0.057(9) 0.020(6) 0.005(6) 0.015(5) -0.008(6) 
F53 0.090(10) 0.064(10) 0.098(10) 0.026(8) 0.078(8) 0.006(8) 
F54 0.064(8) 0.029(7) 0.108(12) 0.019(7) 0.057(8) -0.013(6) 
F55 0.052(9) 0.024(6) 0.109(11) 0.006(7) 0.023(8) -0.018(6) 
F56 0.037(6) 0.048(7) 0.027(6) -0.014(5) 0.022(5) -0.021(5) 
F62 0.037(6) 0.030(7) 0.065(8) 0.002(6) 0.012(6) -0.015(5) 
F63 0.037(7) 0.063(8) 0.053(8) 0.017(6) 0.019(6) 0.011(6) 
F64 0.035(7) 0.061(9) 0.100(13) -0.020(9) 0.016(7) 0.012(7) 
F65 0.048(8) 0.057(9) 0.043(7) -0.021(7) 0.015(6) 0.005(6) 
F66 0.078(9) 0.048(9) 0.055(9) -0.005(7) 0.042(8) 0.008(7) 
F72 0.017(3) 0.056(5) 0.051(5) 0.017(3) 0.015(3) -0.008(2) 
F73 0.041(7) 0.058(8) 0.026(6) 0.000(6) -0.006(5) 0.002(6) 
F74 0.042(7) 0.051(8) 0.020(6) 0.023(6) 0.002(5) 0.000(6) 
F75 0.041(8) 0.054(9) 0.043(8) 0.016(7) 0.010(6) -0.013(7) 
F76 0.058(7) 0.034(7) 0.033(7) 0.007(6) 0.021(6) -0.014(6) 
C41 0.018(7) 0.026(7) 0.037(8) 0.012(5) 0.011(6) 0.006(5) 
C42 0.015(7) 0.015(7) 0.015(8) 0.004(6) 0.010(6) -0.002(5) 
C43 0.035(10) 0.036(11) 0.016(9) -0.001(8) 0.011(8) 0.010(8) 
C44 0.063(11) 0.034(8) 0.019(7) -0.008(5) 0.024(7) 0.003(6) 
C46 0.004(6) 0.022(8) 0.029(9) 0.003(7) 0.002(6) -0.007(5) 
C51 0.034(7) 0.009(7) 0.052(8) 0.002(6) 0.015(5) 0.008(5) 
C52 0.018(6) 0.022(8) 0.018(7) 0.006(6) 0.016(6) -0.003(5) 
C55 0.005(5) 0.021(8) 0.053(10) -0.004(7) -0.001(6) -0.009(6) 
C62 0.036(7) 0.029(8) 0.051(10) -0.012(6) 0.034(7) -0.013(5) 
C63 0.040(9) 0.023(8) 0.050(10) 0.015(7) 0.024(8) 0.014(7) 
C65 0.040(8) 0.048(9) 0.047(10) -0.033(7) 0.035(7) -0.007(5) 
C66 0.035(9) 0.039(10) 0.047(11) 0.010(8) -0.010(7) 0.002(8) 
C72 0.040(11) 0.028(9) 0.025(8) 0.005(6) 0.024(8) -0.010(7) 
C73 0.019(6) 0.045(8) 0.020(7) -0.008(5) 0.003(5) 0.008(5) 
C75 0.031(9) 0.025(11) 0.061(13) 0.002(10) 0.030(9) -0.015(7) 
C76 0.023(9) 0.044(12) 0.047(12) -0.015(10) 0.001(8) -0.002(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 
Sn1 C11 2.50(2) . ? 
Sn1 C15 2.533(13) . ? 
Sn1 C12 2.54(2) . ? 
Sn1 C13 2.581(12) . ? 
Sn1 C14 2.628(12) . ? 
Sn2 C24 2.48(2) . ? 
Sn2 C23 2.497(14) . ? 
Sn2 C22 2.523(14) . ? 
Sn2 C21 2.595(11) . ? 
Sn2 C25 2.610(12) . ? 
Ga C51 1.94(2) . ? 
Ga C41 1.97(2) . ? 
Ga C71 2.03(2) . ? 
Ga C61 2.08(2) . ? 
F42 C42 1.32(2) . ? 
F43 C43 1.27(2) . ? 
F44 C44 1.39(2) . ? 
F45 C45 1.27(2) . ? 
F46 C46 1.34(2) . ? 
F52 C52 1.27(2) . ? 
F53 C53 1.31(3) . ? 
F54 C54 1.38(2) . ? 
F55 C55 1.24(2) . ? 
F56 C56 1.33(2) . ? 
F62 C62 1.40(2) . ? 
F63 C63 1.49(2) . ? 
F64 C64 1.37(2) . ? 
F65 C65 1.37(2) . ? 
F66 C66 1.46(2) . ? 
F72 C72 1.40(2) . ? 
F73 C73 1.45(2) . ? 
F74 C74 1.34(2) . ? 
F75 C75 1.41(2) . ? 
F76 C76 1.44(2) . ? 
C41 C42 1.38(3) . ? 
C41 C46 1.55(3) . ? 
C42 C43 1.42(3) . ? 
C43 C44 1.34(3) . ? 
C44 C45 1.39(3) . ? 
C45 C46 1.35(3) . ? 
C51 C52 1.43(2) . ? 
C51 C56 1.55(3) . ? 
C52 C53 1.41(3) . ? 
C53 C54 1.26(3) . ? 
C54 C55 1.53(3) . ? 
C55 C56 1.47(3) . ? 
C61 C62 1.23(3) . ? 
C61 C66 1.35(3) . ? 
C62 C63 1.25(3) . ? 
C63 C64 1.22(3) . ? 
C64 C65 1.47(3) . ? 
C65 C66 1.33(3) . ? 
C71 C72 1.18(3) . ? 
C71 C76 1.35(3) . ? 
C72 C73 1.41(3) . ? 
C73 C74 1.36(3) . ? 
C74 C75 1.38(3) . ? 
C75 C76 1.31(3) . ? 
C11 C12 1.39(2) . ? 
C11 C15 1.54(2) . ? 
C11 C111 1.56(2) . ? 
C12 C13 1.45(2) . ? 
C12 C121 1.49(3) . ? 
C13 C14 1.209(15) . ? 
C13 C131 1.53(2) . ? 
C14 C15 1.45(2) . ? 
C14 C141 1.47(2) . ? 
C15 C151 1.52(2) . ? 
C21 C22 1.42(2) . ? 
C21 C211 1.60(2) . ? 
C21 C25 1.61(2) . ? 
C22 C23 1.29(2) . ? 
C22 C221 1.51(2) . ? 
C23 C231 1.45(2) . ? 
C23 C24 1.44(2) . ? 
C24 C25 1.38(2) . ? 
C24 C241 1.55(2) . ? 
C25 C251 1.50(2) . ? 
C31 C35 1.29(2) . ? 
C31 C32 1.420(9) . ? 
C31 C311 1.47(2) . ? 
C32 C33 1.54(2) . ? 
C32 C321 1.56(2) . ? 
C33 C34 1.38(3) . ? 
C33 C331 1.50(2) . ? 
C34 C35 1.47(3) . ? 
C34 C341 1.494(7) . ? 
C35 C351 1.52(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 
C11 Sn1 C15 35.6(5) . . ? 
C11 Sn1 C12 32.1(6) . . ? 
C15 Sn1 C12 55.0(5) . . ? 
C11 Sn1 C13 52.0(5) . . ? 
C15 Sn1 C13 49.6(4) . . ? 
C12 Sn1 C13 32.9(5) . . ? 
C11 Sn1 C14 54.8(5) . . ? 
C15 Sn1 C14 32.5(4) . . ? 
C12 Sn1 C14 52.6(5) . . ? 
C13 Sn1 C14 26.8(3) . . ? 
C24 Sn2 C23 33.7(5) . . ? 
C24 Sn2 C22 53.0(5) . . ? 
C23 Sn2 C22 29.7(4) . . ? 
C24 Sn2 C21 53.4(5) . . ? 
C23 Sn2 C21 51.9(4) . . ? 
C22 Sn2 C21 32.2(4) . . ? 
C24 Sn2 C25 31.4(5) . . ? 
C23 Sn2 C25 55.1(4) . . ? 
C22 Sn2 C25 56.5(4) . . ? 
C21 Sn2 C25 36.0(4) . . ? 
C51 Ga C41 105.9(8) . . ? 
C51 Ga C71 114.5(8) . . ? 
C41 Ga C71 103.3(2) . . ? 
C51 Ga C61 102.9(3) . . ? 
C41 Ga C61 117.6(7) . . ? 
C71 Ga C61 112.9(7) . . ? 
C42 C41 C46 111.1(18) . . ? 
C42 C41 Ga 120.8(14) . . ? 
C46 C41 Ga 128.0(15) . . ? 
F42 C42 C41 117.6(16) . . ? 
F42 C42 C43 115.6(16) . . ? 
C41 C42 C43 126.5(18) . . ? 
F43 C43 C44 123.9(19) . . ? 
F43 C43 C42 121.4(19) . . ? 
C44 C43 C42 114.7(19) . . ? 
C43 C44 C45 128.7(21) . . ? 
C43 C44 F44 118.3(20) . . ? 
C45 C44 F44 113.0(20) . . ? 
F45 C45 C46 117.8(20) . . ? 
F45 C45 C44 127.6(21) . . ? 
C46 C45 C44 114.6(21) . . ? 
C45 C46 F46 119.4(18) . . ? 
C45 C46 C41 124.4(19) . . ? 
F46 C46 C41 116.2(17) . . ? 
C52 C51 C56 112.2(15) . . ? 
C52 C51 Ga 128.5(13) . . ? 
C56 C51 Ga 116.7(14) . . ? 
F52 C52 C53 117.6(15) . . ? 
F52 C52 C51 118.4(14) . . ? 
C53 C52 C51 123.8(17) . . ? 
C54 C53 F53 116.0(20) . . ? 
C54 C53 C52 122.8(20) . . ? 
F53 C53 C52 121.2(20) . . ? 
C53 C54 F54 130.2(15) . . ? 
C53 C54 C55 125.4(16) . . ? 
F54 C54 C55 104.4(13) . . ? 
F55 C55 C56 117.1(21) . . ? 
F55 C55 C54 131.4(18) . . ? 
C56 C55 C54 111.4(16) . . ? 
F56 C56 C55 119.4(18) . . ? 
F56 C56 C51 116.5(17) . . ? 
C55 C56 C51 123.5(19) . . ? 
C62 C61 C66 111.1(18) . . ? 
C62 C61 Ga 123.1(14) . . ? 
C66 C61 Ga 125.7(14) . . ? 
C61 C62 C63 125.4(22) . . ? 
C61 C62 F62 119.8(18) . . ? 
C63 C62 F62 114.0(20) . . ? 
C64 C63 C62 128.7(21) . . ? 
C64 C63 F63 105.2(15) . . ? 
C62 C63 F63 125.9(21) . . ? 
C63 C64 F64 138.1(15) . . ? 
C63 C64 C65 113.3(15) . . ? 
F64 C64 C65 108.5(13) . . ? 
C66 C65 F65 122.0(23) . . ? 
C66 C65 C64 112.4(18) . . ? 
F65 C65 C64 125.6(17) . . ? 
C65 C66 C61 127.7(21) . . ? 
C65 C66 F66 113.3(20) . . ? 
C61 C66 F66 118.7(18) . . ? 
C72 C71 C76 114.1(20) . . ? 
C72 C71 Ga 128.7(17) . . ? 
C76 C71 Ga 117.1(16) . . ? 
C71 C72 F72 123.6(19) . . ? 
C71 C72 C73 125.3(20) . . ? 
F72 C72 C73 110.8(17) . . ? 
C74 C73 C72 122.1(20) . . ? 
C74 C73 F73 112.3(19) . . ? 
C72 C73 F73 125.6(20) . . ? 
F74 C74 C73 126.9(19) . . ? 
F74 C74 C75 121.5(19) . . ? 
C73 C74 C75 111.5(20) . . ? 
C76 C75 C74 120.4(20) . . ? 
C76 C75 F75 122.8(21) . . ? 
C74 C75 F75 116.7(19) . . ? 
C75 C76 C71 126.3(21) . . ? 
C75 C76 F76 114.6(21) . . ? 
C71 C76 F76 118.7(20) . . ? 
C12 C11 C15 106.1(14) . . ? 
C12 C11 C111 123.5(14) . . ? 
C15 C11 C111 130.1(13) . . ? 
C12 C11 Sn1 75.8(10) . . ? 
C15 C11 Sn1 73.6(8) . . ? 
C111 C11 Sn1 121.2(10) . . ? 
C11 C12 C13 103.0(14) . . ? 
C11 C12 C121 118.6(15) . . ? 
C13 C12 C121 137.4(15) . . ? 
C11 C12 Sn1 72.1(10) . . ? 
C13 C12 Sn1 75.0(9) . . ? 
C121 C12 Sn1 124.6(12) . . ? 
C14 C13 C12 118.6(14) . . ? 
C14 C13 C131 132.0(14) . . ? 
C12 C13 C131 109.2(12) . . ? 
C14 C13 Sn1 78.7(8) . . ? 
C12 C13 Sn1 72.1(8) . . ? 
C131 C13 Sn1 121.0(9) . . ? 
C13 C14 C15 107.6(12) . . ? 
C13 C14 C141 144.3(13) . . ? 
C15 C14 C141 107.9(10) . . ? 
C13 C14 Sn1 74.4(8) . . ? 
C15 C14 Sn1 70.2(7) . . ? 
C141 C14 Sn1 122.4(7) . . ? 
C14 C15 C151 128.3(12) . . ? 
C14 C15 C11 104.7(12) . . ? 
C151 C15 C11 126.8(12) . . ? 
C14 C15 Sn1 77.4(7) . . ? 
C151 C15 Sn1 120.0(9) . . ? 
C11 C15 Sn1 70.9(8) . . ? 
C22 C21 C211 141.1(11) . . ? 
C22 C21 C25 106.5(10) . . ? 
C211 C21 C25 112.4(9) . . ? 
C22 C21 Sn2 71.1(7) . . ? 
C211 C21 Sn2 122.0(7) . . ? 
C25 C21 Sn2 72.5(6) . . ? 
C23 C22 C21 111.0(13) . . ? 
C23 C22 C221 125.8(12) . . ? 
C21 C22 C221 122.9(12) . . ? 
C23 C22 Sn2 74.1(9) . . ? 
C21 C22 Sn2 76.7(7) . . ? 
C221 C22 Sn2 121.1(10) . . ? 
C22 C23 C231 121.4(13) . . ? 
C22 C23 C24 109.7(14) . . ? 
C231 C23 C24 127.5(13) . . ? 
C22 C23 Sn2 76.3(9) . . ? 
C231 C23 Sn2 128.9(9) . . ? 
C24 C23 Sn2 72.4(9) . . ? 
C25 C24 C23 113.7(14) . . ? 
C25 C24 C241 114.0(14) . . ? 
C23 C24 C241 132.1(15) . . ? 
C25 C24 Sn2 79.6(9) . . ? 
C23 C24 Sn2 73.9(9) . . ? 
C241 C24 Sn2 119.8(12) . . ? 
C24 C25 C251 141.2(13) . . ? 
C24 C25 C21 99.0(12) . . ? 
C251 C25 C21 119.3(11) . . ? 
C24 C25 Sn2 69.0(9) . . ? 
C251 C25 Sn2 126.2(9) . . ? 
C21 C25 Sn2 71.5(6) . . ? 
C35 C31 C32 107.6(16) . . ? 
C35 C31 C311 128.6(14) . . ? 
C32 C31 C311 123.4(16) . . ? 
C31 C32 C33 107.6(15) . . ? 
C31 C32 C321 129.9(15) . . ? 
C33 C32 C321 122.5(11) . . ? 
C34 C33 C331 127.9(15) . . ? 
C34 C33 C32 104.3(13) . . ? 
C331 C33 C32 127.7(13) . . ? 
C33 C34 C35 106.8(5) . . ? 
C33 C34 C341 121.7(21) . . ? 
C35 C34 C341 131.5(21) . . ? 
C31 C35 C34 113.7(15) . . ? 
C31 C35 C351 124.1(15) . . ? 
C34 C35 C351 122.0(15) . . ? 
  
_refine_diff_density_max    0.887 
_refine_diff_density_min   -0.711 
_refine_diff_density_rms    0.139