Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
'Werner Uhl'
'Abdelhakim El-Hamdan'
'G. Frenking'
'Malte Prott'
'Philipp Spuhler'

_publ_contact_author_name        'Prof Werner Uhl'
_publ_contact_author_address     
;
Fachbereich Chemie de Philipps Universitat Marburg 
Hans-Meerwein-Strabe 
Marburg 
D-35032 
GERMANY 
;

_publ_contact_author_email       UHL@CHEMIE.UNI-MARBURG.DE

_publ_section_title              
;
Ga2I2[C(SiMe3)3]2 - A Monomeric Organoelement
Gallium (II) Halide Containing a Ga-Ga Single Bond 
;

data_ga2i2
_database_code_CSD               199310

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H54 Ga2 I2 Si6'
_chemical_formula_weight         856.41

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'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   9.3080(10)
_cell_length_b                   15.405(2)
_cell_length_c                   25.564(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.950(10)
_cell_angle_gamma                90.00
_cell_volume                     3638.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.71
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3145
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         24.96
_reflns_number_total             3069
_reflns_number_gt                2330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0663P)^2^+12.9042P] 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         3069
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.06125(7) 0.72688(4) 0.21128(2) 0.02705(19) Uani 1 1 d . . .
I I 0.24410(6) 0.84208(4) 0.251767(19) 0.0604(2) Uani 1 1 d . . .
C1 C 0.0558(6) 0.6914(4) 0.1374(2) 0.0240(12) Uani 1 1 d . . .
Si1 Si 0.25050(17) 0.66169(11) 0.12869(6) 0.0298(4) Uani 1 1 d . . .
C11 C 0.2614(8) 0.5858(5) 0.0723(3) 0.0495(18) Uani 1 1 d . . .
H11A H 0.2114 0.6106 0.0407 0.059 Uiso 1 1 calc R . .
H11B H 0.2175 0.5314 0.0795 0.059 Uiso 1 1 calc R . .
H11C H 0.3611 0.5765 0.0676 0.059 Uiso 1 1 calc R . .
C12 C 0.3439(7) 0.6075(5) 0.1892(3) 0.0468(17) Uani 1 1 d . . .
H12A H 0.2920 0.5560 0.1964 0.056 Uiso 1 1 calc R . .
H12B H 0.3468 0.6465 0.2186 0.056 Uiso 1 1 calc R . .
H12C H 0.4409 0.5924 0.1835 0.056 Uiso 1 1 calc R . .
C13 C 0.3663(7) 0.7572(4) 0.1175(3) 0.0438(16) Uani 1 1 d . . .
H13A H 0.4621 0.7377 0.1132 0.053 Uiso 1 1 calc R . .
H13B H 0.3707 0.7955 0.1473 0.053 Uiso 1 1 calc R . .
H13C H 0.3257 0.7874 0.0864 0.053 Uiso 1 1 calc R . .
Si2 Si -0.07099(18) 0.59409(10) 0.12937(7) 0.0306(4) Uani 1 1 d . . .
C21 C -0.1252(8) 0.5627(5) 0.0583(3) 0.056(2) Uani 1 1 d . . .
H21A H -0.0400 0.5554 0.0411 0.067 Uiso 1 1 calc R . .
H21B H -0.1846 0.6076 0.0409 0.067 Uiso 1 1 calc R . .
H21C H -0.1786 0.5093 0.0569 0.067 Uiso 1 1 calc R . .
C22 C -0.2420(7) 0.6124(5) 0.1599(3) 0.0467(18) Uani 1 1 d . . .
H22A H -0.3219 0.5866 0.1382 0.056 Uiso 1 1 calc R . .
H22B H -0.2585 0.6736 0.1630 0.056 Uiso 1 1 calc R . .
H22C H -0.2330 0.5864 0.1943 0.056 Uiso 1 1 calc R . .
C23 C 0.0138(8) 0.4974(4) 0.1643(3) 0.0475(17) Uani 1 1 d . . .
H23A H 0.0461 0.5123 0.2002 0.057 Uiso 1 1 calc R . .
H23B H 0.0949 0.4788 0.1472 0.057 Uiso 1 1 calc R . .
H23C H -0.0559 0.4514 0.1633 0.057 Uiso 1 1 calc R . .
Si3 Si -0.01568(18) 0.78522(11) 0.09220(6) 0.0314(4) Uani 1 1 d . . .
C31 C -0.2161(7) 0.7979(5) 0.0860(3) 0.0510(18) Uani 1 1 d . . .
H31A H -0.2456 0.8082 0.1201 0.061 Uiso 1 1 calc R . .
H31B H -0.2613 0.7460 0.0713 0.061 Uiso 1 1 calc R . .
H31C H -0.2445 0.8462 0.0633 0.061 Uiso 1 1 calc R . .
C32 C 0.0552(8) 0.8941(4) 0.1152(3) 0.0520(19) Uani 1 1 d . . .
H32A H 0.0298 0.9363 0.0880 0.062 Uiso 1 1 calc R . .
H32B H 0.1586 0.8914 0.1230 0.062 Uiso 1 1 calc R . .
H32C H 0.0136 0.9104 0.1463 0.062 Uiso 1 1 calc R . .
C33 C 0.0327(8) 0.7691(5) 0.0234(3) 0.0513(19) Uani 1 1 d . . .
H33A H -0.0102 0.7163 0.0090 0.062 Uiso 1 1 calc R . .
H33B H 0.1360 0.7658 0.0244 0.062 Uiso 1 1 calc R . .
H33C H -0.0031 0.8171 0.0017 0.062 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga 0.0314(3) 0.0304(4) 0.0200(3) 0.0004(3) 0.0056(2) 0.0011(3)
I 0.0780(4) 0.0618(4) 0.0408(3) -0.0155(2) 0.0049(2) -0.0372(3)
C1 0.025(3) 0.026(3) 0.021(3) 0.000(2) 0.000(2) 0.001(2)
Si1 0.0287(8) 0.0341(9) 0.0278(8) -0.0005(7) 0.0080(6) 0.0019(7)
C11 0.056(4) 0.052(4) 0.044(4) -0.008(3) 0.021(3) 0.007(3)
C12 0.041(4) 0.052(4) 0.048(4) 0.008(3) 0.004(3) 0.007(3)
C13 0.031(3) 0.052(4) 0.049(4) -0.003(3) 0.008(3) -0.005(3)
Si2 0.0347(9) 0.0280(9) 0.0293(9) -0.0032(7) 0.0042(7) -0.0063(7)
C21 0.058(5) 0.060(5) 0.049(4) -0.016(4) 0.002(4) -0.021(4)
C22 0.039(4) 0.048(4) 0.056(5) -0.003(3) 0.014(3) -0.014(3)
C23 0.055(4) 0.032(4) 0.055(4) 0.006(3) 0.006(3) -0.008(3)
Si3 0.0336(9) 0.0337(9) 0.0266(8) 0.0061(7) 0.0023(7) -0.0005(7)
C31 0.042(4) 0.061(5) 0.048(4) 0.015(4) 0.001(3) 0.007(3)
C32 0.054(4) 0.037(4) 0.063(5) 0.011(4) 0.000(4) 0.001(3)
C33 0.057(4) 0.069(5) 0.028(3) 0.020(3) 0.005(3) 0.003(4)

_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 C1 1.962(5) . ?
Ga Ga 2.4011(12) 2 ?
Ga I 2.5867(8) . ?
C1 Si2 1.903(6) . ?
C1 Si1 1.908(5) . ?
C1 Si3 1.918(6) . ?
Si1 C13 1.866(7) . ?
Si1 C11 1.869(7) . ?
Si1 C12 1.876(7) . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9599 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9599 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9599 . ?
Si2 C23 1.861(7) . ?
Si2 C22 1.877(6) . ?
Si2 C21 1.888(7) . ?
C21 H21A 0.9599 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9599 . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9599 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9599 . ?
C23 H23C 0.9599 . ?
Si3 C31 1.863(7) . ?
Si3 C32 1.870(7) . ?
Si3 C33 1.884(7) . ?
C31 H31A 0.9599 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9599 . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9599 . ?
C33 H33A 0.9599 . ?
C33 H33B 0.9599 . ?
C33 H33C 0.9599 . ?

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
C1 Ga Ga 146.58(16) . 2 ?
C1 Ga I 121.03(16) . . ?
Ga Ga I 91.45(3) 2 . ?
Si2 C1 Si1 112.6(3) . . ?
Si2 C1 Si3 111.3(3) . . ?
Si1 C1 Si3 112.1(3) . . ?
Si2 C1 Ga 105.4(3) . . ?
Si1 C1 Ga 105.3(2) . . ?
Si3 C1 Ga 109.7(3) . . ?
C13 Si1 C11 106.8(3) . . ?
C13 Si1 C12 105.0(3) . . ?
C11 Si1 C12 107.2(3) . . ?
C13 Si1 C1 113.8(3) . . ?
C11 Si1 C1 112.4(3) . . ?
C12 Si1 C1 111.3(3) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 Si2 C22 104.6(3) . . ?
C23 Si2 C21 107.7(3) . . ?
C22 Si2 C21 107.3(3) . . ?
C23 Si2 C1 110.9(3) . . ?
C22 Si2 C1 112.5(3) . . ?
C21 Si2 C1 113.3(3) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 Si3 C32 104.1(3) . . ?
C31 Si3 C33 106.5(3) . . ?
C32 Si3 C33 107.2(3) . . ?
C31 Si3 C1 113.7(3) . . ?
C32 Si3 C1 113.8(3) . . ?
C33 Si3 C1 111.0(3) . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga Ga C1 Si2 -24.3(4) 2 . . . ?
I Ga C1 Si2 170.83(13) . . . . ?
Ga Ga C1 Si1 -143.59(15) 2 . . . ?
I Ga C1 Si1 51.6(3) . . . . ?
Ga Ga C1 Si3 95.6(3) 2 . . . ?
I Ga C1 Si3 -69.2(3) . . . . ?
Si2 C1 Si1 C13 163.9(3) . . . . ?
Si3 C1 Si1 C13 37.4(4) . . . . ?
Ga C1 Si1 C13 -81.7(3) . . . . ?
Si2 C1 Si1 C11 42.4(4) . . . . ?
Si3 C1 Si1 C11 -84.0(4) . . . . ?
Ga C1 Si1 C11 156.8(3) . . . . ?
Si2 C1 Si1 C12 -77.8(4) . . . . ?
Si3 C1 Si1 C12 155.8(3) . . . . ?
Ga C1 Si1 C12 36.6(4) . . . . ?
Si1 C1 Si2 C23 43.4(4) . . . . ?
Si3 C1 Si2 C23 170.2(3) . . . . ?
Ga C1 Si2 C23 -71.0(3) . . . . ?
Si1 C1 Si2 C22 160.2(3) . . . . ?
Si3 C1 Si2 C22 -73.0(4) . . . . ?
Ga C1 Si2 C22 45.9(4) . . . . ?
Si1 C1 Si2 C21 -77.9(4) . . . . ?
Si3 C1 Si2 C21 48.9(4) . . . . ?
Ga C1 Si2 C21 167.8(3) . . . . ?
Si2 C1 Si3 C31 37.9(4) . . . . ?
Si1 C1 Si3 C31 165.0(3) . . . . ?
Ga C1 Si3 C31 -78.4(4) . . . . ?
Si2 C1 Si3 C32 156.8(3) . . . . ?
Si1 C1 Si3 C32 -76.1(4) . . . . ?
Ga C1 Si3 C32 40.5(4) . . . . ?
Si2 C1 Si3 C33 -82.2(4) . . . . ?
Si1 C1 Si3 C33 45.0(4) . . . . ?
Ga C1 Si3 C33 161.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.117


data_ga2i4
_database_code_CSD               199311

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H27 Ga I2 Si3'
_chemical_formula_weight         555.11

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'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4567(9)
_cell_length_b                   11.7880(10)
_cell_length_c                   24.308(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3855.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          1.08
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7397
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.97
_reflns_number_total             3773
_reflns_number_gt                3136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1000P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3773
_refine_ls_number_parameters     195
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.912
_refine_ls_shift/su_mean         0.038

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
I1 I 0.36400(2) 0.03814(3) 0.509933(13) 0.02749(15) Uani 1 1 d . . .
I2 I 0.44643(4) -0.13545(5) 0.36865(2) 0.0396(2) Uani 0.6610(10) 1 d P A 1
Ga1 Ga 0.49275(5) 0.04230(6) 0.42169(3) 0.0224(2) Uani 0.6610(10) 1 d P . 1
I2A I 0.58096(8) 0.28603(9) 0.52999(5) 0.0399(3) Uani 0.3390(10) 1 d P A 2
Ga1A Ga 0.52063(10) 0.14428(12) 0.45993(6) 0.0221(4) Uani 0.3390(10) 1 d P . 2
C1 C 0.5114(3) 0.1874(4) 0.3821(2) 0.0246(10) Uani 1 1 d . . .
Si1 Si 0.6346(6) 0.1758(9) 0.3476(4) 0.0269(13) Uani 0.6610(10) 1 d P A 1
C11 C 0.6676(14) 0.0348(14) 0.3209(8) 0.046(6) Uiso 0.6610(10) 1 d P A 1
H11A H 0.6168 0.0092 0.2961 0.055 Uiso 0.6610(10) 1 calc PR A 1
H11B H 0.6733 -0.0177 0.3509 0.055 Uiso 0.6610(10) 1 calc PR A 1
H11C H 0.7299 0.0391 0.3017 0.055 Uiso 0.6610(10) 1 calc PR A 1
C12 C 0.7495(9) 0.2065(10) 0.3944(6) 0.041(4) Uiso 0.6610(10) 1 d P A 1
H12A H 0.8092 0.2011 0.3729 0.049 Uiso 0.6610(10) 1 calc PR A 1
H12B H 0.7517 0.1521 0.4237 0.049 Uiso 0.6610(10) 1 calc PR A 1
H12C H 0.7441 0.2815 0.4095 0.049 Uiso 0.6610(10) 1 calc PR A 1
C13 C 0.6441(8) 0.2754(9) 0.2858(5) 0.032(3) Uiso 0.6610(10) 1 d P A 1
H13A H 0.5947 0.2552 0.2590 0.038 Uiso 0.6610(10) 1 calc PR A 1
H13B H 0.7090 0.2690 0.2696 0.038 Uiso 0.6610(10) 1 calc PR A 1
H13C H 0.6334 0.3522 0.2976 0.038 Uiso 0.6610(10) 1 calc PR A 1
Si2 Si 0.40948(15) 0.19726(18) 0.32921(9) 0.0319(5) Uani 0.6610(10) 1 d P A 1
C21 C 0.4211(8) 0.1115(8) 0.2671(4) 0.034(3) Uiso 0.6610(10) 1 d P A 1
H21A H 0.4776 0.1366 0.2463 0.041 Uiso 0.6610(10) 1 calc PR A 1
H21B H 0.3621 0.1194 0.2453 0.041 Uiso 0.6610(10) 1 calc PR A 1
H21C H 0.4297 0.0333 0.2771 0.041 Uiso 0.6610(10) 1 calc PR A 1
C22 C 0.3887(8) 0.3451(9) 0.3056(5) 0.049(3) Uiso 0.6610(10) 1 d P A 1
H22A H 0.4491 0.3746 0.2901 0.058 Uiso 0.6610(10) 1 calc PR A 1
H22B H 0.3690 0.3913 0.3363 0.058 Uiso 0.6610(10) 1 calc PR A 1
H22C H 0.3374 0.3460 0.2782 0.058 Uiso 0.6610(10) 1 calc PR A 1
C23 C 0.2833(9) 0.1295(10) 0.3592(6) 0.047(4) Uiso 0.6610(10) 1 d P A 1
H23A H 0.2289 0.1479 0.3353 0.056 Uiso 0.6610(10) 1 calc PR A 1
H23B H 0.2706 0.1598 0.3952 0.056 Uiso 0.6610(10) 1 calc PR A 1
H23C H 0.2902 0.0486 0.3615 0.056 Uiso 0.6610(10) 1 calc PR A 1
Si3 Si 0.50974(15) 0.31606(17) 0.43081(9) 0.0295(5) Uani 0.6610(10) 1 d P A 1
C31 C 0.5678(10) 0.4448(11) 0.3980(6) 0.045(5) Uiso 0.6610(10) 1 d P A 1
H31A H 0.5763 0.5030 0.4252 0.055 Uiso 0.6610(10) 1 calc PR A 1
H31B H 0.5254 0.4722 0.3692 0.055 Uiso 0.6610(10) 1 calc PR A 1
H31C H 0.6314 0.4248 0.3829 0.055 Uiso 0.6610(10) 1 calc PR A 1
C32 C 0.3804(7) 0.3569(10) 0.4522(4) 0.046(2) Uiso 0.6610(10) 1 d P A 1
H32A H 0.3498 0.2945 0.4711 0.055 Uiso 0.6610(10) 1 calc PR A 1
H32B H 0.3419 0.3756 0.4202 0.055 Uiso 0.6610(10) 1 calc PR A 1
H32C H 0.3833 0.4214 0.4762 0.055 Uiso 0.6610(10) 1 calc PR A 1
C33 C 0.5795(7) 0.2907(9) 0.4942(5) 0.048(2) Uiso 0.6610(10) 1 d P A 1
H33A H 0.6475 0.2739 0.4854 0.057 Uiso 0.6610(10) 1 calc PR A 1
H33B H 0.5508 0.2277 0.5136 0.057 Uiso 0.6610(10) 1 calc PR A 1
H33C H 0.5768 0.3571 0.5170 0.057 Uiso 0.6610(10) 1 calc PR A 1
Si1A Si 0.6487(12) 0.1795(16) 0.3497(9) 0.020(3) Uiso 0.3390(10) 1 d P A 2
C11A C 0.6660(17) 0.2686(19) 0.2905(9) 0.036(6) Uiso 0.3390(10) 1 d P A 2
H11D H 0.6281 0.3370 0.2948 0.043 Uiso 0.3390(10) 1 calc PR A 2
H11E H 0.6441 0.2292 0.2581 0.043 Uiso 0.3390(10) 1 calc PR A 2
H11F H 0.7351 0.2872 0.2868 0.043 Uiso 0.3390(10) 1 calc PR A 2
C12A C 0.7371(13) 0.2260(17) 0.3981(8) 0.020(5) Uiso 0.3390(10) 1 d P A 2
H12D H 0.7330 0.1799 0.4306 0.024 Uiso 0.3390(10) 1 calc PR A 2
H12E H 0.7241 0.3037 0.4075 0.024 Uiso 0.3390(10) 1 calc PR A 2
H12F H 0.8025 0.2199 0.3826 0.024 Uiso 0.3390(10) 1 calc PR A 2
C13A C 0.6739(19) 0.027(2) 0.3277(12) 0.021(6) Uiso 0.3390(10) 1 d P A 2
H13D H 0.7404 0.0210 0.3136 0.025 Uiso 0.3390(10) 1 calc PR A 2
H13E H 0.6275 0.0053 0.2995 0.025 Uiso 0.3390(10) 1 calc PR A 2
H13F H 0.6666 -0.0227 0.3588 0.025 Uiso 0.3390(10) 1 calc PR A 2
Si2A Si 0.4575(3) 0.3422(3) 0.38237(17) 0.0282(9) Uani 0.3390(10) 1 d PD A 2
C21A C 0.3991(9) 0.3823(14) 0.3145(4) 0.029(4) Uiso 0.3390(10) 1 d PD A 2
H21D H 0.3309 0.3585 0.3141 0.035 Uiso 0.3390(10) 1 calc PR A 2
H21E H 0.4343 0.3458 0.2850 0.035 Uiso 0.3390(10) 1 calc PR A 2
H21F H 0.4024 0.4631 0.3098 0.035 Uiso 0.3390(10) 1 calc PR A 2
C22A C 0.3568(9) 0.3567(16) 0.4368(5) 0.029(4) Uiso 0.3390(10) 1 d PD A 2
H22D H 0.3232 0.4279 0.4321 0.035 Uiso 0.3390(10) 1 calc PR A 2
H22E H 0.3864 0.3538 0.4727 0.035 Uiso 0.3390(10) 1 calc PR A 2
H22F H 0.3100 0.2958 0.4330 0.035 Uiso 0.3390(10) 1 calc PR A 2
C23A C 0.5538(12) 0.4544(17) 0.3979(7) 0.030(7) Uiso 0.3390(10) 1 d PD A 2
H23D H 0.5212 0.5244 0.4069 0.036 Uiso 0.3390(10) 1 calc PR A 2
H23E H 0.5952 0.4655 0.3662 0.036 Uiso 0.3390(10) 1 calc PR A 2
H23F H 0.5939 0.4304 0.4284 0.036 Uiso 0.3390(10) 1 calc PR A 2
Si3A Si 0.4135(3) 0.0923(3) 0.34314(16) 0.0279(9) Uani 0.3390(10) 1 d P A 2
C31A C 0.4484(14) 0.1052(14) 0.2625(7) 0.029(4) Uiso 0.3390(10) 1 d P A 2
H31D H 0.5175 0.0877 0.2574 0.034 Uiso 0.3390(10) 1 calc PR A 2
H31E H 0.4356 0.1811 0.2501 0.034 Uiso 0.3390(10) 1 calc PR A 2
H31F H 0.4087 0.0529 0.2417 0.034 Uiso 0.3390(10) 1 calc PR A 2
C32A C 0.2867(14) 0.1589(19) 0.3578(9) 0.031(5) Uiso 0.3390(10) 1 d P A 2
H32D H 0.2374 0.1244 0.3347 0.037 Uiso 0.3390(10) 1 calc PR A 2
H32E H 0.2895 0.2388 0.3504 0.037 Uiso 0.3390(10) 1 calc PR A 2
H32F H 0.2696 0.1469 0.3957 0.037 Uiso 0.3390(10) 1 calc PR A 2
C33A C 0.4291(12) -0.0579(16) 0.3564(8) 0.043(4) Uiso 0.3390(10) 1 d P A 2
H33D H 0.4509 -0.0688 0.3936 0.052 Uiso 0.3390(10) 1 calc PR A 2
H33E H 0.4777 -0.0885 0.3316 0.052 Uiso 0.3390(10) 1 calc PR A 2
H33F H 0.3668 -0.0961 0.3510 0.052 Uiso 0.3390(10) 1 calc PR A 2

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
I1 0.0269(2) 0.0318(2) 0.0237(2) 0.00417(13) 0.00292(11) 0.00432(11)
I2 0.0629(4) 0.0315(3) 0.0245(3) -0.0070(2) -0.0020(2) -0.0123(2)
Ga1 0.0317(4) 0.0204(4) 0.0151(4) -0.0009(3) -0.0002(3) -0.0018(3)
I2A 0.0580(6) 0.0312(6) 0.0305(7) -0.0071(5) -0.0096(5) -0.0039(5)
Ga1A 0.0297(7) 0.0224(8) 0.0142(7) -0.0009(6) -0.0009(5) 0.0003(5)
C1 0.030(2) 0.024(2) 0.021(2) 0.004(2) -0.0004(18) -0.0012(18)
Si1 0.029(3) 0.032(2) 0.0195(19) -0.0014(11) 0.000(2) -0.004(2)
Si2 0.0368(10) 0.0333(12) 0.0257(11) 0.0049(10) -0.0075(9) -0.0004(8)
Si3 0.0418(11) 0.0231(11) 0.0237(11) -0.0020(9) 0.0037(8) -0.0009(8)
Si2A 0.0375(19) 0.025(2) 0.023(2) -0.0026(17) 0.0010(16) 0.0050(15)
Si3A 0.038(2) 0.025(2) 0.021(2) -0.0003(17) -0.0097(15) -0.0037(16)

_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
I1 Ga1 2.7161(8) 5_656 ?
I1 Ga1A 2.7360(15) . ?
I1 Ga1A 2.7517(15) 5_656 ?
I1 Ga1 2.7578(8) . ?
I2 Ga1 2.5380(9) . ?
Ga1 C1 1.979(5) . ?
Ga1 I1 2.7163(8) 5_656 ?
I2A Ga1A 2.5202(18) . ?
Ga1A C1 1.964(5) . ?
Ga1A I1 2.7517(15) 5_656 ?
C1 Si1 1.863(11) . ?
C1 Si2 1.883(5) . ?
C1 Si3 1.925(5) . ?
C1 Si2A 1.963(6) . ?
C1 Si3A 1.972(6) . ?
C1 Si1A 2.010(19) . ?
Si1 C13 1.911(15) . ?
Si1 C11 1.84(2) . ?
Si1 C12 1.953(15) . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9599 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9599 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9599 . ?
Si2 C21 1.823(10) . ?
Si2 C23 2.013(12) . ?
Si2 C22 1.857(10) . ?
C21 H21A 0.9599 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9599 . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9599 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Si3 C33 1.830(11) . ?
Si3 C31 1.884(12) . ?
Si3 C32 1.880(10) . ?
C31 H31A 0.9599 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9599 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9599 . ?
C33 H33B 0.9599 . ?
C33 H33C 0.9599 . ?
Si1A C12A 1.76(3) . ?
Si1A C13A 1.91(3) . ?
Si1A C11A 1.80(3) . ?
C11A H11D 0.9599 . ?
C11A H11E 0.9599 . ?
C11A H11F 0.9599 . ?
C12A H12D 0.9599 . ?
C12A H12E 0.9599 . ?
C12A H12F 0.9599 . ?
C13A H13D 0.9599 . ?
C13A H13E 0.9599 . ?
C13A H13F 0.9599 . ?
Si2A C22A 1.901(8) . ?
Si2A C21A 1.889(8) . ?
Si2A C23A 1.890(9) . ?
C21A H21D 0.9599 . ?
C21A H21E 0.9599 . ?
C21A H21F 0.9599 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
Si3A C33A 1.812(19) . ?
Si3A C32A 1.912(19) . ?
Si3A C31A 2.022(19) . ?
C31A H31D 0.9599 . ?
C31A H31E 0.9599 . ?
C31A H31F 0.9599 . ?
C32A H32D 0.9608 . ?
C32A H32E 0.9608 . ?
C32A H32F 0.9608 . ?
C33A H33D 0.9599 . ?
C33A H33E 0.9599 . ?
C33A H33F 0.9599 . ?

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
Ga1 I1 Ga1A 83.38(4) 5_656 . ?
Ga1 I1 Ga1A 33.26(3) 5_656 5_656 ?
Ga1A I1 Ga1A 92.35(4) . 5_656 ?
Ga1 I1 Ga1 92.08(2) 5_656 . ?
Ga1A I1 Ga1 33.10(3) . . ?
Ga1A I1 Ga1 82.33(3) 5_656 . ?
C1 Ga1 I2 119.83(14) . . ?
C1 Ga1 I1 120.64(13) . 5_656 ?
I2 Ga1 I1 101.36(3) . 5_656 ?
C1 Ga1 I1 118.26(14) . . ?
I2 Ga1 I1 103.07(3) . . ?
I1 Ga1 I1 87.92(2) 5_656 . ?
C1 Ga1A I2A 120.00(15) . . ?
C1 Ga1A I1 119.86(14) . . ?
I2A Ga1A I1 104.55(6) . . ?
C1 Ga1A I1 119.65(15) . 5_656 ?
I2A Ga1A I1 99.00(5) . 5_656 ?
I1 Ga1A I1 87.65(4) . 5_656 ?
Si1 C1 Si2 110.2(4) . . ?
Si1 C1 Si3 110.2(4) . . ?
Si2 C1 Si3 111.3(2) . . ?
Si1 C1 Ga1A 111.0(4) . . ?
Si2 C1 Ga1A 136.0(2) . . ?
Si3 C1 Ga1A 67.13(18) . . ?
Si1 C1 Si2A 113.5(4) . . ?
Si2 C1 Si2A 71.1(2) . . ?
Si3 C1 Si2A 42.38(17) . . ?
Ga1A C1 Si2A 105.1(3) . . ?
Si1 C1 Si3A 109.7(4) . . ?
Si2 C1 Si3A 38.84(16) . . ?
Si3 C1 Si3A 137.4(3) . . ?
Ga1A C1 Si3A 110.9(2) . . ?
Si2A C1 Si3A 106.5(3) . . ?
Si1 C1 Ga1 105.6(4) . . ?
Si2 C1 Ga1 107.0(2) . . ?
Si3 C1 Ga1 112.3(2) . . ?
Ga1A C1 Ga1 46.77(12) . . ?
Si2A C1 Ga1 139.0(3) . . ?
Si3A C1 Ga1 69.95(19) . . ?
Si1 C1 Si1A 4.1(8) . . ?
Si2 C1 Si1A 113.9(6) . . ?
Si3 C1 Si1A 106.8(6) . . ?
Ga1A C1 Si1A 107.9(6) . . ?
Si2A C1 Si1A 112.6(6) . . ?
Si3A C1 Si1A 113.6(6) . . ?
Ga1 C1 Si1A 105.5(6) . . ?
C13 Si1 C1 111.6(6) . . ?
C13 Si1 C11 105.2(8) . . ?
C1 Si1 C11 116.1(8) . . ?
C13 Si1 C12 106.9(7) . . ?
C1 Si1 C12 115.4(7) . . ?
C11 Si1 C12 100.5(8) . . ?
C21 Si2 C1 117.9(4) . . ?
C21 Si2 C23 98.8(5) . . ?
C1 Si2 C23 110.0(4) . . ?
C21 Si2 C22 106.1(5) . . ?
C1 Si2 C22 112.2(4) . . ?
C23 Si2 C22 111.0(5) . . ?
C33 Si3 C31 106.0(5) . . ?
C33 Si3 C32 106.5(5) . . ?
C31 Si3 C32 107.2(6) . . ?
C33 Si3 C1 112.6(4) . . ?
C31 Si3 C1 111.7(5) . . ?
C32 Si3 C1 112.5(4) . . ?
C12A Si1A C13A 111.2(14) . . ?
C12A Si1A C1 110.2(13) . . ?
C13A Si1A C1 108.5(12) . . ?
C12A Si1A C11A 105.4(14) . . ?
C13A Si1A C11A 107.6(15) . . ?
C1 Si1A C11A 113.9(11) . . ?
Si1A C11A H11D 109.4 . . ?
Si1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si1A C12A H12D 109.5 . . ?
Si1A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si1A C12A H12F 109.4 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Si1A C13A H13D 109.4 . . ?
Si1A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
Si1A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C22A Si2A C21A 106.8(5) . . ?
C22A Si2A C23A 106.7(6) . . ?
C21A Si2A C23A 106.5(6) . . ?
C22A Si2A C1 110.5(6) . . ?
C21A Si2A C1 112.5(6) . . ?
C23A Si2A C1 113.4(8) . . ?
Si2A C21A H21D 109.5 . . ?
Si2A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
Si2A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Si2A C22A H22D 109.4 . . ?
Si2A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
Si2A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
Si2A C23A H23D 109.4 . . ?
Si2A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
Si2A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C33A Si3A C32A 118.1(9) . . ?
C33A Si3A C1 113.2(6) . . ?
C32A Si3A C1 105.8(7) . . ?
C33A Si3A C31A 102.7(8) . . ?
C32A Si3A C31A 110.9(9) . . ?
C1 Si3A C31A 105.5(6) . . ?
Si3A C31A H31D 109.5 . . ?
Si3A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
Si3A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si3A C32A H32D 109.4 . . ?
Si3A C32A H32E 109.5 . . ?
H32D C32A H32E 109.4 . . ?
Si3A C32A H32F 109.8 . . ?
H32D C32A H32F 109.4 . . ?
H32E C32A H32F 109.4 . . ?
Si3A C33A H33D 109.5 . . ?
Si3A C33A H33E 109.4 . . ?
H33D C33A H33E 109.5 . . ?
Si3A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 I1 Ga1 C1 -124.02(15) 5_656 . . . ?
Ga1A I1 Ga1 C1 -49.49(16) . . . . ?
Ga1A I1 Ga1 C1 -155.90(15) 5_656 . . . ?
Ga1 I1 Ga1 I2 101.18(3) 5_656 . . . ?
Ga1A I1 Ga1 I2 175.71(7) . . . . ?
Ga1A I1 Ga1 I2 69.31(4) 5_656 . . . ?
Ga1 I1 Ga1 I1 0.0 5_656 . . 5_656 ?
Ga1A I1 Ga1 I1 74.53(6) . . . 5_656 ?
Ga1A I1 Ga1 I1 -31.88(3) 5_656 . . 5_656 ?
Ga1 I1 Ga1A C1 155.27(17) 5_656 . . . ?
Ga1A I1 Ga1A C1 123.19(18) 5_656 . . . ?
Ga1 I1 Ga1A C1 51.10(17) . . . . ?
Ga1 I1 Ga1A I2A -66.61(5) 5_656 . . . ?
Ga1A I1 Ga1A I2A -98.69(6) 5_656 . . . ?
Ga1 I1 Ga1A I2A -170.77(10) . . . . ?
Ga1 I1 Ga1A I1 32.08(3) 5_656 . . 5_656 ?
Ga1A I1 Ga1A I1 0.0 5_656 . . 5_656 ?
Ga1 I1 Ga1A I1 -72.08(6) . . . 5_656 ?
I2A Ga1A C1 Si1 82.0(4) . . . . ?
I1 Ga1A C1 Si1 -146.3(4) . . . . ?
I1 Ga1A C1 Si1 -40.5(4) 5_656 . . . ?
I2A Ga1A C1 Si2 -119.4(3) . . . . ?
I1 Ga1A C1 Si2 12.4(4) . . . . ?
I1 Ga1A C1 Si2 118.2(3) 5_656 . . . ?
I2A Ga1A C1 Si3 -21.89(17) . . . . ?
I1 Ga1A C1 Si3 109.86(13) . . . . ?
I1 Ga1A C1 Si3 -144.34(11) 5_656 . . . ?
I2A Ga1A C1 Si2A -41.1(3) . . . . ?
I1 Ga1A C1 Si2A 90.6(2) . . . . ?
I1 Ga1A C1 Si2A -163.58(16) 5_656 . . . ?
I2A Ga1A C1 Si3A -155.83(19) . . . . ?
I1 Ga1A C1 Si3A -24.1(3) . . . . ?
I1 Ga1A C1 Si3A 81.7(2) 5_656 . . . ?
I2A Ga1A C1 Ga1 173.88(11) . . . . ?
I1 Ga1A C1 Ga1 -54.37(13) . . . . ?
I1 Ga1A C1 Ga1 51.44(12) 5_656 . . . ?
I2A Ga1A C1 Si1A 79.2(6) . . . . ?
I1 Ga1A C1 Si1A -149.0(6) . . . . ?
I1 Ga1A C1 Si1A -43.2(6) 5_656 . . . ?
I2 Ga1 C1 Si1 -75.9(4) . . . . ?
I1 Ga1 C1 Si1 51.3(4) 5_656 . . . ?
I1 Ga1 C1 Si1 157.0(3) . . . . ?
I2 Ga1 C1 Si2 41.6(3) . . . . ?
I1 Ga1 C1 Si2 168.70(13) 5_656 . . . ?
I1 Ga1 C1 Si2 -85.6(2) . . . . ?
I2 Ga1 C1 Si3 164.02(14) . . . . ?
I1 Ga1 C1 Si3 -68.9(2) 5_656 . . . ?
I1 Ga1 C1 Si3 36.8(2) . . . . ?
I2 Ga1 C1 Ga1A 179.74(8) . . . . ?
I1 Ga1 C1 Ga1A -53.14(14) 5_656 . . . ?
I1 Ga1 C1 Ga1A 52.56(12) . . . . ?
I2 Ga1 C1 Si2A 122.2(4) . . . . ?
I1 Ga1 C1 Si2A -110.7(4) 5_656 . . . ?
I1 Ga1 C1 Si2A -5.0(5) . . . . ?
I2 Ga1 C1 Si3A 29.8(2) . . . . ?
I1 Ga1 C1 Si3A 156.96(14) 5_656 . . . ?
I1 Ga1 C1 Si3A -97.34(18) . . . . ?
I2 Ga1 C1 Si1A -80.1(6) . . . . ?
I1 Ga1 C1 Si1A 47.1(6) 5_656 . . . ?
I1 Ga1 C1 Si1A 152.8(6) . . . . ?
Si2 C1 Si1 C13 41.6(7) . . . . ?
Si3 C1 Si1 C13 -81.7(6) . . . . ?
Ga1A C1 Si1 C13 -154.1(5) . . . . ?
Si2A C1 Si1 C13 -36.0(7) . . . . ?
Si3A C1 Si1 C13 83.0(6) . . . . ?
Ga1 C1 Si1 C13 156.8(5) . . . . ?
Si1A C1 Si1 C13 -114(13) . . . . ?
Si2 C1 Si1 C11 -79.0(9) . . . . ?
Si3 C1 Si1 C11 157.8(7) . . . . ?
Ga1A C1 Si1 C11 85.4(8) . . . . ?
Si2A C1 Si1 C11 -156.5(8) . . . . ?
Si3A C1 Si1 C11 -37.5(9) . . . . ?
Ga1 C1 Si1 C11 36.3(9) . . . . ?
Si1A C1 Si1 C11 125(13) . . . . ?
Si2 C1 Si1 C12 163.9(6) . . . . ?
Si3 C1 Si1 C12 40.6(8) . . . . ?
Ga1A C1 Si1 C12 -31.8(8) . . . . ?
Si2A C1 Si1 C12 86.3(7) . . . . ?
Si3A C1 Si1 C12 -154.7(6) . . . . ?
Ga1 C1 Si1 C12 -80.9(7) . . . . ?
Si1A C1 Si1 C12 8(12) . . . . ?
Si1 C1 Si2 C21 38.2(6) . . . . ?
Si3 C1 Si2 C21 160.8(4) . . . . ?
Ga1A C1 Si2 C21 -120.5(5) . . . . ?
Si2A C1 Si2 C21 147.1(4) . . . . ?
Si3A C1 Si2 C21 -58.4(4) . . . . ?
Ga1 C1 Si2 C21 -76.1(4) . . . . ?
Si1A C1 Si2 C21 40.0(8) . . . . ?
Si1 C1 Si2 C23 150.4(5) . . . . ?
Si3 C1 Si2 C23 -87.1(5) . . . . ?
Ga1A C1 Si2 C23 -8.4(6) . . . . ?
Si2A C1 Si2 C23 -100.8(4) . . . . ?
Si3A C1 Si2 C23 53.8(4) . . . . ?
Ga1 C1 Si2 C23 36.0(5) . . . . ?
Si1A C1 Si2 C23 152.2(7) . . . . ?
Si1 C1 Si2 C22 -85.6(5) . . . . ?
Si3 C1 Si2 C22 37.0(5) . . . . ?
Ga1A C1 Si2 C22 115.7(5) . . . . ?
Si2A C1 Si2 C22 23.3(4) . . . . ?
Si3A C1 Si2 C22 177.8(5) . . . . ?
Ga1 C1 Si2 C22 160.1(4) . . . . ?
Si1A C1 Si2 C22 -83.7(8) . . . . ?
Si1 C1 Si3 C33 -75.2(5) . . . . ?
Si2 C1 Si3 C33 162.2(4) . . . . ?
Ga1A C1 Si3 C33 29.9(4) . . . . ?
Si2A C1 Si3 C33 -178.3(4) . . . . ?
Si3A C1 Si3 C33 126.4(5) . . . . ?
Ga1 C1 Si3 C33 42.2(4) . . . . ?
Si1A C1 Si3 C33 -72.9(7) . . . . ?
Si1 C1 Si3 C31 43.9(6) . . . . ?
Si2 C1 Si3 C31 -78.7(5) . . . . ?
Ga1A C1 Si3 C31 149.0(5) . . . . ?
Si2A C1 Si3 C31 -59.2(5) . . . . ?
Si3A C1 Si3 C31 -114.5(6) . . . . ?
Ga1 C1 Si3 C31 161.3(5) . . . . ?
Si1A C1 Si3 C31 46.2(8) . . . . ?
Si1 C1 Si3 C32 164.5(5) . . . . ?
Si2 C1 Si3 C32 41.9(5) . . . . ?
Ga1A C1 Si3 C32 -90.5(4) . . . . ?
Si2A C1 Si3 C32 61.3(4) . . . . ?
Si3A C1 Si3 C32 6.1(6) . . . . ?
Ga1 C1 Si3 C32 -78.1(4) . . . . ?
Si1A C1 Si3 C32 166.8(7) . . . . ?
Si1 C1 Si1A C12A -178(13) . . . . ?
Si2 C1 Si1A C12A 156.9(10) . . . . ?
Si3 C1 Si1A C12A 33.6(13) . . . . ?
Ga1A C1 Si1A C12A -37.2(13) . . . . ?
Si2A C1 Si1A C12A 78.3(12) . . . . ?
Si3A C1 Si1A C12A -160.6(10) . . . . ?
Ga1 C1 Si1A C12A -86.1(12) . . . . ?
Si1 C1 Si1A C13A -56(12) . . . . ?
Si2 C1 Si1A C13A -81.2(13) . . . . ?
Si3 C1 Si1A C13A 155.5(11) . . . . ?
Ga1A C1 Si1A C13A 84.8(13) . . . . ?
Si2A C1 Si1A C13A -159.7(11) . . . . ?
Si3A C1 Si1A C13A -38.6(14) . . . . ?
Ga1 C1 Si1A C13A 35.9(13) . . . . ?
Si1 C1 Si1A C11A 64(12) . . . . ?
Si2 C1 Si1A C11A 38.7(14) . . . . ?
Si3 C1 Si1A C11A -84.6(13) . . . . ?
Ga1A C1 Si1A C11A -155.3(11) . . . . ?
Si2A C1 Si1A C11A -39.8(14) . . . . ?
Si3A C1 Si1A C11A 81.3(13) . . . . ?
Ga1 C1 Si1A C11A 155.8(11) . . . . ?
Si1 C1 Si2A C22A -161.4(6) . . . . ?
Si2 C1 Si2A C22A 94.1(5) . . . . ?
Si3 C1 Si2A C22A -66.8(5) . . . . ?
Ga1A C1 Si2A C22A -40.0(6) . . . . ?
Si3A C1 Si2A C22A 77.8(6) . . . . ?
Ga1 C1 Si2A C22A -0.4(7) . . . . ?
Si1A C1 Si2A C22A -157.1(8) . . . . ?
Si1 C1 Si2A C21A 79.3(6) . . . . ?
Si2 C1 Si2A C21A -25.2(5) . . . . ?
Si3 C1 Si2A C21A 174.0(5) . . . . ?
Ga1A C1 Si2A C21A -159.3(5) . . . . ?
Si3A C1 Si2A C21A -41.5(5) . . . . ?
Ga1 C1 Si2A C21A -119.7(6) . . . . ?
Si1A C1 Si2A C21A 83.6(8) . . . . ?
Si1 C1 Si2A C23A -41.7(8) . . . . ?
Si2 C1 Si2A C23A -146.2(6) . . . . ?
Si3 C1 Si2A C23A 52.9(6) . . . . ?
Ga1A C1 Si2A C23A 79.7(6) . . . . ?
Si3A C1 Si2A C23A -162.5(6) . . . . ?
Ga1 C1 Si2A C23A 119.3(7) . . . . ?
Si1A C1 Si2A C23A -37.4(9) . . . . ?
Si1 C1 Si3A C33A 74.8(8) . . . . ?
Si2 C1 Si3A C33A 172.9(7) . . . . ?
Si3 C1 Si3A C33A -126.7(7) . . . . ?
Ga1A C1 Si3A C33A -48.2(7) . . . . ?
Si2A C1 Si3A C33A -162.0(7) . . . . ?
Ga1 C1 Si3A C33A -25.2(7) . . . . ?
Si1A C1 Si3A C33A 73.5(10) . . . . ?
Si1 C1 Si3A C32A -154.3(8) . . . . ?
Si2 C1 Si3A C32A -56.2(7) . . . . ?
Si3 C1 Si3A C32A 4.1(9) . . . . ?
Ga1A C1 Si3A C32A 82.7(8) . . . . ?
Si2A C1 Si3A C32A -31.1(8) . . . . ?
Ga1 C1 Si3A C32A 105.7(8) . . . . ?
Si1A C1 Si3A C32A -155.6(10) . . . . ?
Si1 C1 Si3A C31A -36.7(7) . . . . ?
Si2 C1 Si3A C31A 61.4(6) . . . . ?
Si3 C1 Si3A C31A 121.8(6) . . . . ?
Ga1A C1 Si3A C31A -159.7(6) . . . . ?
Si2A C1 Si3A C31A 86.5(6) . . . . ?
Ga1 C1 Si3A C31A -136.6(6) . . . . ?
Si1A C1 Si3A C31A -38.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.966
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.159