# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2003



data_global



_journal_coden_Cambridge         182



loop_

_publ_author_name

'Robert J. Baker'

'Cameron Jones'



_publ_contact_author_name        'Dr Robert J Baker'

_publ_contact_author_address     

;

Department of Chemistry 

University Of Wales - Bangor 

PO Box 912 

Park Place 

Cardiff 

CF10  3TB 

UNITED KINGDOM

;



_publ_contact_author_email       JONESCA6@CARDIFF.AC.UK



_publ_requested_journal          'Chemical Communications'



_publ_section_title              

;

The Reaction of "GaI" with a 1,3-diyne: Synthesis,

Characterisation and Reactivity of a Novel C-C Coupled

Ene-diyne-bis(gem-organodigallium(III) Complex

;



data_compound_4

_database_code_CSD               197051



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C40 H64 Ga4 I8 O2 Si4'

_chemical_formula_weight         1983.35



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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'

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                   11.973(2)

_cell_length_b                   22.496(5)

_cell_length_c                   11.547(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 94.52(3)

_cell_angle_gamma                90.00

_cell_volume                     3100.4(11)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.15

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.124

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    5.809

_exptl_absorpt_correction_type   'Sortav (Blessing)'

_exptl_absorpt_correction_T_min  0.71

_exptl_absorpt_correction_T_max  0.82

_exptl_absorpt_process_details   ?



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'

_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            22616

_diffrn_reflns_av_R_equivalents  0.0613

_diffrn_reflns_av_sigmaI/netI    0.0520

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       14

_diffrn_reflns_limit_k_min       -26

_diffrn_reflns_limit_k_max       26

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         2.97

_diffrn_reflns_theta_max         25.01

_reflns_number_total             5377

_reflns_number_gt                4224

_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 F² against ALL reflections.  The weighted R-factor wR and

goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement.  R-factors based

on F² 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/[σ²(Fo²)+(0.0578P)²+57.1251P] where P=(Fo²+2Fc²)/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         5377

_refine_ls_number_parameters     236

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0866

_refine_ls_R_factor_gt           0.0642

_refine_ls_wR_factor_ref         0.1645

_refine_ls_wR_factor_gt          0.1532

_refine_ls_goodness_of_fit_ref   1.094

_refine_ls_restrained_S_all      1.094

_refine_ls_shift/su_max          0.000

_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

I1 I 0.35883(9) 0.71794(4) 0.68193(9) 0.0557(3) Uani 1 1 d . . .

I2 I 0.61239(7) 0.60723(4) 0.80696(8) 0.0471(3) Uani 1 1 d . . .

I3 I 0.12069(7) 0.46147(4) 0.66267(9) 0.0519(3) Uani 1 1 d . . .

I4 I 0.43083(9) 0.43996(4) 0.84058(7) 0.0518(3) Uani 1 1 d . . .

Ga1 Ga 0.42117(11) 0.60991(6) 0.69701(11) 0.0367(3) Uani 1 1 d . . .

Ga2 Ga 0.32852(11) 0.47840(6) 0.65580(11) 0.0347(3) Uani 1 1 d . . .

Si1 Si 0.2761(3) 0.57910(15) 0.4572(3) 0.0332(7) Uani 1 1 d . . .

Si2 Si 0.2857(3) 0.31612(16) 0.5468(3) 0.0440(9) Uani 1 1 d . . .

O1 O 0.3148(7) 0.5811(4) 0.8119(7) 0.039(2) Uani 1 1 d . . .

C1 C 0.3861(9) 0.5494(5) 0.5712(9) 0.026(2) Uani 1 1 d . . .

C2 C 0.4891(9) 0.5281(5) 0.5159(9) 0.028(2) Uani 1 1 d . . .

C3 C 0.2248(11) 0.5186(6) 0.3556(11) 0.043(3) Uani 1 1 d . . .

H3A H 0.1753 0.5351 0.2945 0.065 Uiso 1 1 calc R . .

H3B H 0.1854 0.4894 0.3973 0.065 Uiso 1 1 calc R . .

H3C H 0.2875 0.5003 0.3227 0.065 Uiso 1 1 calc R . .

C4 C 0.1529(11) 0.6110(6) 0.5252(13) 0.051(3) Uani 1 1 d . . .

H4A H 0.1697 0.6140 0.6077 0.076 Uiso 1 1 calc R . .

H4B H 0.0891 0.5856 0.5093 0.076 Uiso 1 1 calc R . .

H4C H 0.1365 0.6498 0.4936 0.076 Uiso 1 1 calc R . .

C5 C 0.3371(12) 0.6366(6) 0.3670(12) 0.051(3) Uani 1 1 d . . .

H5A H 0.2788 0.6545 0.3168 0.076 Uiso 1 1 calc R . .

H5B H 0.3914 0.6187 0.3210 0.076 Uiso 1 1 calc R . .

H5C H 0.3727 0.6665 0.4164 0.076 Uiso 1 1 calc R . .

C6 C 0.4292(10) 0.4282(5) 0.5123(9) 0.029(2) Uani 1 1 d . . .

C7 C 0.3678(10) 0.3867(5) 0.5372(10) 0.034(3) Uani 1 1 d . . .

C8 C 0.1584(13) 0.3206(8) 0.4465(17) 0.073(5) Uani 1 1 d . . .

H8A H 0.1051 0.3465 0.4785 0.109 Uiso 1 1 calc R . .

H8B H 0.1264 0.2817 0.4357 0.109 Uiso 1 1 calc R . .

H8C H 0.1774 0.3359 0.3730 0.109 Uiso 1 1 calc R . .

C9 C 0.2610(17) 0.3010(7) 0.7038(15) 0.075(5) Uani 1 1 d . . .

H9A H 0.2302 0.3358 0.7372 0.113 Uiso 1 1 calc R . .

H9B H 0.3308 0.2910 0.7460 0.113 Uiso 1 1 calc R . .

H9C H 0.2095 0.2685 0.7079 0.113 Uiso 1 1 calc R . .

C10 C 0.3822(13) 0.2578(6) 0.4944(14) 0.059(4) Uani 1 1 d . . .

H10A H 0.3438 0.2203 0.4883 0.088 Uiso 1 1 calc R . .

H10B H 0.4469 0.2543 0.5486 0.088 Uiso 1 1 calc R . .

H10C H 0.4052 0.2690 0.4197 0.088 Uiso 1 1 calc R . .

C11 C 0.3000(11) 0.5912(6) 0.9161(11) 0.041(3) Uani 1 1 d . . .

C12 C 0.2317(13) 0.5508(7) 0.9798(12) 0.057(4) Uani 1 1 d . . .

H12A H 0.1987 0.5213 0.9275 0.085 Uiso 1 1 calc R . .

H12B H 0.1736 0.5728 1.0132 0.085 Uiso 1 1 calc R . .

H12C H 0.2780 0.5316 1.0404 0.085 Uiso 1 1 calc R . .

C13 C 0.3510(13) 0.6447(7) 0.9765(13) 0.057(4) Uani 1 1 d . . .

H13A H 0.4179 0.6557 0.9413 0.086 Uiso 1 1 calc R . .

H13B H 0.3690 0.6356 1.0571 0.086 Uiso 1 1 calc R . .

H13C H 0.2986 0.6770 0.9700 0.086 Uiso 1 1 calc R . .

C14 C 0.0135(19) 0.6681(11) 1.049(2) 0.096(6) Uiso 1 1 d . . .

C15 C 0.065(2) 0.6960(12) 0.947(2) 0.110(7) Uiso 1 1 d . . .

H15 H 0.1083 0.7303 0.9525 0.132 Uiso 1 1 calc R . .

C16 C 0.0419(18) 0.6661(10) 0.8461(19) 0.093(6) Uiso 1 1 d . . .

H16 H 0.0754 0.6818 0.7828 0.111 Uiso 1 1 calc R . .

C17 C -0.020(3) 0.6182(14) 0.822(3) 0.137(10) Uiso 1 1 d . . .

H17 H -0.0309 0.6028 0.7476 0.165 Uiso 1 1 calc R . .

C18 C -0.066(3) 0.5939(13) 0.909(3) 0.131(9) Uiso 1 1 d . . .

H18 H -0.1100 0.5600 0.8970 0.157 Uiso 1 1 calc R . .

C19 C -0.0490(19) 0.6192(10) 1.021(2) 0.094(6) Uiso 1 1 d . . .

H19 H -0.0835 0.6007 1.0807 0.113 Uiso 1 1 calc R . .

C20 C 0.033(2) 0.6875(14) 1.159(3) 0.140(10) Uiso 1 1 d . . .

H20A H -0.0324 0.7075 1.1828 0.211 Uiso 1 1 calc R . .

H20B H 0.0952 0.7145 1.1641 0.211 Uiso 1 1 calc R . .

H20C H 0.0499 0.6542 1.2098 0.211 Uiso 1 1 calc R . .






_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 2.5442(17) . ?

I2 Ga1 2.5296(18) . ?

I3 Ga2 2.5247(16) . ?

I4 Ga2 2.5276(17) . ?

Ga1 C1 2.011(11) . ?

Ga1 O1 2.017(8) . ?

Ga2 C1 2.021(10) . ?

Ga2 C6 2.406(10) . ?

Si1 C5 1.847(13) . ?

Si1 C3 1.868(13) . ?

Si1 C4 1.869(13) . ?

Si1 C1 1.909(11) . ?

Si2 C8 1.843(16) . ?

Si2 C7 1.876(12) . ?

Si2 C10 1.879(15) . ?

Si2 C9 1.891(16) . ?

O1 C11 1.251(14) . ?

C1 C2 1.510(14) . ?

C2 C2 1.35(2) 3_666 ?

C2 C6 1.443(16) 3_666 ?

C6 C7 1.235(16) . ?

C6 C2 1.443(16) 3_666 ?

C11 C12 1.46(2) . ?

C11 C13 1.50(2) . ?

C14 C20 1.35(3) . ?

C14 C19 1.35(3) . ?

C14 C15 1.51(3) . ?

C15 C16 1.35(3) . ?

C16 C17 1.33(3) . ?

C17 C18 1.29(4) . ?

C18 C19 1.42(3) . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

C1 Ga1 O1 98.7(4) . . ?

C1 Ga1 I2 118.4(3) . . ?

O1 Ga1 I2 104.8(2) . . ?

C1 Ga1 I1 123.6(3) . . ?

O1 Ga1 I1 98.9(2) . . ?

I2 Ga1 I1 107.83(6) . . ?

C1 Ga2 C6 80.2(4) . . ?

C1 Ga2 I3 120.6(3) . . ?

C6 Ga2 I3 120.0(3) . . ?

C1 Ga2 I4 121.1(3) . . ?

C6 Ga2 I4 100.7(3) . . ?

I3 Ga2 I4 109.58(6) . . ?

C5 Si1 C3 106.3(7) . . ?

C5 Si1 C4 109.2(7) . . ?

C3 Si1 C4 108.2(6) . . ?

C5 Si1 C1 110.6(6) . . ?

C3 Si1 C1 110.7(5) . . ?

C4 Si1 C1 111.7(6) . . ?

C8 Si2 C7 109.2(7) . . ?

C8 Si2 C10 109.6(8) . . ?

C7 Si2 C10 103.5(6) . . ?

C8 Si2 C9 115.4(9) . . ?

C7 Si2 C9 109.3(7) . . ?

C10 Si2 C9 109.2(8) . . ?

C11 O1 Ga1 136.0(9) . . ?

C2 C1 Si1 111.2(7) . . ?

C2 C1 Ga1 112.9(7) . . ?

Si1 C1 Ga1 110.8(5) . . ?

C2 C1 Ga2 106.0(7) . . ?

Si1 C1 Ga2 111.5(5) . . ?

Ga1 C1 Ga2 104.2(5) . . ?

C2 C2 C6 115.3(12) 3_666 3_666 ?

C2 C2 C1 126.5(13) 3_666 . ?

C6 C2 C1 118.1(9) 3_666 . ?

C7 C6 C2 173.6(12) . 3_666 ?

C7 C6 Ga2 81.7(7) . . ?

C2 C6 Ga2 102.8(7) 3_666 . ?

C6 C7 Si2 167.7(10) . . ?

O1 C11 C12 119.9(12) . . ?

O1 C11 C13 120.7(12) . . ?

C12 C11 C13 119.4(12) . . ?

C20 C14 C19 123(3) . . ?

C20 C14 C15 124(2) . . ?

C19 C14 C15 114(2) . . ?

C16 C15 C14 113(2) . . ?

C17 C16 C15 131(3) . . ?

C18 C17 C16 117(3) . . ?

C17 C18 C19 120(3) . . ?

C14 C19 C18 126(2) . . ?



_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.01

_diffrn_measured_fraction_theta_full 0.985

_refine_diff_density_max         3.859 #(near I2)

_refine_diff_density_min         -1.404

_refine_diff_density_rms         0.210



data_compound_3

_database_code_CSD               197052



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C20 H36 Ga4 I8 Si4'

_chemical_formula_weight         1682.93



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+1/2, -y+1/2, -z'

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

'-x, -y, -z'

'x-1/2, y, -z-1/2'

'-x-1/2, y-1/2, z'

'x, -y-1/2, z-1/2'



_cell_length_a                   19.676(4)

_cell_length_b                   20.606(4)

_cell_length_c                   21.642(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     8775(3)

_cell_formula_units_Z            8

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.10

_exptl_crystal_size_mid          0.07

_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.548

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             6080

_exptl_absorpt_coefficient_mu    8.181

_exptl_absorpt_correction_type   'Sortav (Blessing)'

_exptl_absorpt_correction_T_min  0.55

_exptl_absorpt_correction_T_max  0.90

_exptl_absorpt_process_details   ?



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'

_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            81643

_diffrn_reflns_av_R_equivalents  0.1580

_diffrn_reflns_av_sigmaI/netI    0.0737

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -24

_diffrn_reflns_limit_k_max       24

_diffrn_reflns_limit_l_min       -25

_diffrn_reflns_limit_l_max       25

_diffrn_reflns_theta_min         2.92

_diffrn_reflns_theta_max         25.03

_reflns_number_total             7739

_reflns_number_gt                5736

_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 F² against ALL reflections.  The weighted R-factor wR and

goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement.  R-factors based

on F² 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/[σ²(Fo²)+(0.0065P)²+51.6759P] where P=(Fo²+2Fc²)/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         7739

_refine_ls_number_parameters     337

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0792

_refine_ls_R_factor_gt           0.0471

_refine_ls_wR_factor_ref         0.0914

_refine_ls_wR_factor_gt          0.0823

_refine_ls_goodness_of_fit_ref   1.084

_refine_ls_restrained_S_all      1.084

_refine_ls_shift/su_max          0.001

_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

I1 I 1.01801(3) -0.10745(3) 0.09054(3) 0.04041(18) Uani 1 1 d . . .

Ga1 Ga 0.91205(5) -0.04590(5) 0.11971(5) 0.0297(2) Uani 1 1 d . . .

Si1 Si 0.82567(15) -0.20556(14) 0.09404(13) 0.0364(7) Uani 1 1 d . . .

C1 C 0.7346(5) -0.2280(6) 0.1039(5) 0.051(3) Uani 1 1 d . . .

H1A H 0.7227 -0.2608 0.0744 0.077 Uiso 1 1 calc R . .

H1B H 0.7067 -0.1903 0.0976 0.077 Uiso 1 1 calc R . .

H1C H 0.7275 -0.2443 0.1450 0.077 Uiso 1 1 calc R . .

I2 I 0.84806(4) 0.00127(4) 0.03001(3) 0.04149(18) Uani 1 1 d . . .

Ga2 Ga 0.83266(5) -0.02975(5) 0.37839(5) 0.0298(3) Uani 1 1 d . . .

Si2 Si 0.96901(15) 0.09106(14) 0.18050(13) 0.0349(7) Uani 1 1 d . . .

C2 C 0.8829(5) -0.2718(5) 0.1188(6) 0.051(3) Uani 1 1 d . . .

H2A H 0.8766 -0.3087 0.0923 0.077 Uiso 1 1 calc R . .

H2B H 0.8725 -0.2837 0.1606 0.077 Uiso 1 1 calc R . .

H2C H 0.9292 -0.2573 0.1163 0.077 Uiso 1 1 calc R . .

I3 I 0.86507(3) -0.02747(3) 0.48898(3) 0.03664(17) Uani 1 1 d . . .

Ga3 Ga 0.74016(5) -0.02462(5) 0.24557(5) 0.0289(2) Uani 1 1 d . . .

Si3 Si 0.90284(15) 0.14171(13) 0.39840(13) 0.0343(7) Uani 1 1 d . . .

C3 C 0.8442(6) -0.1812(6) 0.0133(5) 0.052(3) Uani 1 1 d . . .

H3A H 0.8908 -0.1680 0.0101 0.078 Uiso 1 1 calc R . .

H3B H 0.8152 -0.1457 0.0018 0.078 Uiso 1 1 calc R . .

H3C H 0.8361 -0.2173 -0.0138 0.078 Uiso 1 1 calc R . .

I4 I 0.71217(3) 0.02460(3) 0.35709(3) 0.03133(16) Uani 1 1 d . . .

Ga4 Ga 0.77606(5) -0.16638(5) 0.32860(5) 0.0307(3) Uani 1 1 d . . .

Si4 Si 0.93580(13) -0.13482(13) 0.32881(13) 0.0303(6) Uani 1 1 d . . .

C4 C 0.8403(5) -0.1366(5) 0.1501(4) 0.030(2) Uani 1 1 d . . .

I5 I 0.70461(4) 0.05210(4) 0.16372(3) 0.04456(19) Uani 1 1 d . . .

C5 C 0.8412(4) -0.1033(4) 0.1968(4) 0.027(2) Uani 1 1 d . . .

I6 I 0.66764(3) -0.13035(3) 0.25376(3) 0.03628(17) Uani 1 1 d . . .

C6 C 0.8379(5) -0.0608(4) 0.2518(4) 0.028(2) Uani 1 1 d . . .

I7 I 0.79153(4) -0.28226(3) 0.29207(3) 0.04112(18) Uani 1 1 d . . .

C7 C 0.8851(4) -0.0022(4) 0.2435(4) 0.026(2) Uani 1 1 d . . .

I8 I 0.72300(3) -0.16317(3) 0.43544(3) 0.03656(17) Uani 1 1 d . . .

C8 C 0.9195(5) 0.0138(5) 0.1913(4) 0.029(2) Uani 1 1 d . . .

C9 C 0.9032(6) 0.1599(5) 0.1797(5) 0.043(3) Uani 1 1 d . . .

H9A H 0.9261 0.2009 0.1825 0.065 Uiso 1 1 calc R . .

H9B H 0.8730 0.1550 0.2142 0.065 Uiso 1 1 calc R . .

H9C H 0.8777 0.1581 0.1419 0.065 Uiso 1 1 calc R . .

C10 C 1.0152(6) 0.0891(6) 0.1048(5) 0.048(3) Uani 1 1 d . . .

H10A H 1.0444 0.0518 0.1034 0.072 Uiso 1 1 calc R . .

H10B H 1.0420 0.1278 0.1005 0.072 Uiso 1 1 calc R . .

H10C H 0.9829 0.0868 0.0716 0.072 Uiso 1 1 calc R . .

C11 C 1.0366(6) 0.0996(5) 0.2440(5) 0.045(3) Uani 1 1 d . . .

H11A H 1.0655 0.0621 0.2438 0.068 Uiso 1 1 calc R . .

H11B H 1.0148 0.1033 0.2835 0.068 Uiso 1 1 calc R . .

H11C H 1.0634 0.1377 0.2364 0.068 Uiso 1 1 calc R . .

C12 C 0.8883(5) 0.0370(5) 0.2981(4) 0.030(2) Uani 1 1 d . . .

C13 C 0.8886(5) 0.0712(4) 0.3439(4) 0.028(2) Uani 1 1 d . . .

C14 C 0.9153(6) 0.2114(5) 0.3461(5) 0.041(3) Uani 1 1 d . . .

H14A H 0.8765 0.2156 0.3195 0.062 Uiso 1 1 calc R . .

H14B H 0.9553 0.2046 0.3216 0.062 Uiso 1 1 calc R . .

H14C H 0.9205 0.2503 0.3701 0.062 Uiso 1 1 calc R . .

C15 C 0.9813(6) 0.1215(6) 0.4435(5) 0.052(3) Uani 1 1 d . . .

H15A H 1.0172 0.1099 0.4156 0.079 Uiso 1 1 calc R . .

H15B H 0.9720 0.0858 0.4707 0.079 Uiso 1 1 calc R . .

H15C H 0.9948 0.1586 0.4674 0.079 Uiso 1 1 calc R . .

C16 C 0.8260(6) 0.1526(5) 0.4472(5) 0.044(3) Uani 1 1 d . . .

H16A H 0.8334 0.1874 0.4759 0.066 Uiso 1 1 calc R . .

H16B H 0.8171 0.1132 0.4696 0.066 Uiso 1 1 calc R . .

H16C H 0.7877 0.1627 0.4214 0.066 Uiso 1 1 calc R . .

C17 C 0.8470(5) -0.0970(4) 0.3137(4) 0.028(2) Uani 1 1 d . . .

C18 C 1.0013(5) -0.0711(5) 0.3463(5) 0.041(3) Uani 1 1 d . . .

H18A H 1.0441 -0.0916 0.3549 0.062 Uiso 1 1 calc R . .

H18B H 0.9872 -0.0464 0.3817 0.062 Uiso 1 1 calc R . .

H18C H 1.0062 -0.0428 0.3114 0.062 Uiso 1 1 calc R . .

C19 C 0.9300(5) -0.1902(5) 0.3984(4) 0.039(3) Uani 1 1 d . . .

H19A H 0.9016 -0.2267 0.3887 0.058 Uiso 1 1 calc R . .

H19B H 0.9108 -0.1668 0.4326 0.058 Uiso 1 1 calc R . .

H19C H 0.9746 -0.2052 0.4092 0.058 Uiso 1 1 calc R . .

C20 C 0.9676(5) -0.1823(5) 0.2620(4) 0.036(2) Uani 1 1 d . . .

H20A H 0.9750 -0.1538 0.2276 0.054 Uiso 1 1 calc R . .

H20B H 0.9346 -0.2147 0.2509 0.054 Uiso 1 1 calc R . .

H20C H 1.0096 -0.2031 0.2729 0.054 Uiso 1 1 calc R . .






_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 2.5206(13) . ?

Ga1 C8 1.983(10) . ?

Ga1 C4 2.433(9) . ?

Ga1 C5 2.475(9) . ?

Ga1 I2 2.5097(13) . ?

Si1 C2 1.848(11) . ?

Si1 C3 1.854(11) . ?

Si1 C1 1.862(11) . ?

Si1 C4 1.891(10) . ?

Ga2 C17 1.991(9) . ?

Ga2 C13 2.470(9) . ?

Ga2 C12 2.472(9) . ?

Ga2 I3 2.4773(13) . ?

Ga2 I4 2.6621(13) . ?

Si2 C10 1.874(10) . ?

Si2 C8 1.882(10) . ?

Si2 C9 1.920(11) . ?

Si2 C11 1.921(11) . ?

Ga3 C6 2.067(9) . ?

Ga3 I5 2.4752(13) . ?

Ga3 I6 2.6104(13) . ?

Ga3 I4 2.6752(13) . ?

Si3 C14 1.845(10) . ?

Si3 C16 1.858(11) . ?

Si3 C15 1.873(11) . ?

Si3 C13 1.892(10) . ?

Ga4 C17 2.024(9) . ?

Ga4 I7 2.5337(13) . ?

Ga4 I8 2.5378(13) . ?

Ga4 I6 2.7793(13) . ?

Si4 C20 1.855(10) . ?

Si4 C18 1.878(10) . ?

Si4 C19 1.893(10) . ?

Si4 C17 1.940(10) . ?

C4 C5 1.221(12) . ?

C5 C6 1.479(13) . ?

C6 C7 1.535(13) . ?

C6 C17 1.544(12) . ?

C7 C8 1.357(12) . ?

C7 C12 1.432(13) . ?

C12 C13 1.216(12) . ?



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

C8 Ga1 C4 107.9(3) . . ?

C8 Ga1 C5 79.1(3) . . ?

C4 Ga1 C5 28.8(3) . . ?

C8 Ga1 I2 113.7(3) . . ?

C4 Ga1 I2 102.4(2) . . ?

C5 Ga1 I2 115.1(2) . . ?

C8 Ga1 I1 116.5(3) . . ?

C4 Ga1 I1 99.3(2) . . ?

C5 Ga1 I1 113.2(2) . . ?

I2 Ga1 I1 114.59(5) . . ?

C2 Si1 C3 110.7(5) . . ?

C2 Si1 C1 111.7(5) . . ?

C3 Si1 C1 111.4(5) . . ?

C2 Si1 C4 106.0(5) . . ?

C3 Si1 C4 111.8(5) . . ?

C1 Si1 C4 105.0(5) . . ?

C17 Ga2 C13 108.1(3) . . ?

C17 Ga2 C12 80.2(4) . . ?

C13 Ga2 C12 28.5(3) . . ?

C17 Ga2 I3 131.0(3) . . ?

C13 Ga2 I3 99.3(2) . . ?

C12 Ga2 I3 123.7(2) . . ?

C17 Ga2 I4 107.3(3) . . ?

C13 Ga2 I4 89.4(2) . . ?

C12 Ga2 I4 92.2(2) . . ?

I3 Ga2 I4 112.86(4) . . ?

C10 Si2 C8 110.0(5) . . ?

C10 Si2 C9 109.5(5) . . ?

C8 Si2 C9 106.1(4) . . ?

C10 Si2 C11 106.9(5) . . ?

C8 Si2 C11 110.3(4) . . ?

C9 Si2 C11 113.9(5) . . ?

C6 Ga3 I5 122.7(2) . . ?

C6 Ga3 I6 101.7(3) . . ?

I5 Ga3 I6 115.29(5) . . ?

C6 Ga3 I4 105.6(3) . . ?

I5 Ga3 I4 110.20(5) . . ?

I6 Ga3 I4 98.20(4) . . ?

C14 Si3 C16 111.3(5) . . ?

C14 Si3 C15 112.6(5) . . ?

C16 Si3 C15 113.6(5) . . ?

C14 Si3 C13 103.6(4) . . ?

C16 Si3 C13 109.1(4) . . ?

C15 Si3 C13 106.0(5) . . ?

Ga2 I4 Ga3 79.25(4) . . ?

C17 Ga4 I7 122.2(3) . . ?

C17 Ga4 I8 114.3(3) . . ?

I7 Ga4 I8 111.00(4) . . ?

C17 Ga4 I6 104.4(3) . . ?

I7 Ga4 I6 99.33(4) . . ?

I8 Ga4 I6 102.02(4) . . ?

C20 Si4 C18 107.2(5) . . ?

C20 Si4 C19 108.8(5) . . ?

C18 Si4 C19 107.6(5) . . ?

C20 Si4 C17 112.6(4) . . ?

C18 Si4 C17 111.8(4) . . ?

C19 Si4 C17 108.8(4) . . ?

C5 C4 Si1 162.8(8) . . ?

C5 C4 Ga1 77.5(6) . . ?

Si1 C4 Ga1 119.5(4) . . ?

C4 C5 C6 176.1(10) . . ?

C4 C5 Ga1 73.7(6) . . ?

C6 C5 Ga1 106.5(6) . . ?

Ga3 I6 Ga4 80.96(4) . . ?

C5 C6 C7 110.2(7) . . ?

C5 C6 C17 114.0(7) . . ?

C7 C6 C17 114.3(8) . . ?

C5 C6 Ga3 101.6(6) . . ?

C7 C6 Ga3 105.8(6) . . ?

C17 C6 Ga3 109.8(6) . . ?

C8 C7 C12 121.9(9) . . ?

C8 C7 C6 126.1(8) . . ?

C12 C7 C6 112.0(8) . . ?

C7 C8 Si2 124.5(7) . . ?

C7 C8 Ga1 117.7(7) . . ?

Si2 C8 Ga1 117.7(5) . . ?

C13 C12 C7 177.6(10) . . ?

C13 C12 Ga2 75.7(6) . . ?

C7 C12 Ga2 104.3(6) . . ?

C12 C13 Si3 162.5(8) . . ?

C12 C13 Ga2 75.8(6) . . ?

Si3 C13 Ga2 121.6(4) . . ?

C6 C17 Si4 116.4(6) . . ?

C6 C17 Ga2 104.9(6) . . ?

Si4 C17 Ga2 106.8(4) . . ?

C6 C17 Ga4 113.5(6) . . ?

Si4 C17 Ga4 108.1(4) . . ?

Ga2 C17 Ga4 106.4(4) . . ?



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.03

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.941

_refine_diff_density_min         -0.874

_refine_diff_density_rms         0.196



data_compound_2

_database_code_CSD               197053



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C20 H36 Ga4 I8 Si4'

_chemical_formula_weight         1682.93



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   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                   10.504(2)

_cell_length_b                   18.886(4)

_cell_length_c                   12.232(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 115.43(3)

_cell_angle_gamma                90.00

_cell_volume                     2191.5(8)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.15

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.550

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1520

_exptl_absorpt_coefficient_mu    8.189

_exptl_absorpt_correction_type   'sortav (blessing)'

_exptl_absorpt_correction_T_min  0.24

_exptl_absorpt_correction_T_max  0.45

_exptl_absorpt_process_details   ?



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'

_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            38678

_diffrn_reflns_av_R_equivalents  0.1146

_diffrn_reflns_av_sigmaI/netI    0.0519

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -24

_diffrn_reflns_limit_k_max       24

_diffrn_reflns_limit_l_min       -15

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_theta_min         2.14

_diffrn_reflns_theta_max         27.15

_reflns_number_total             4845

_reflns_number_gt                3968

_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 F² against ALL reflections.  The weighted R-factor wR and

goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement.  R-factors based

on F² 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/[σ²(Fo²)+(0.0271P)²+11.7627P] where P=(Fo²+2Fc²)/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         4845

_refine_ls_number_parameters     169

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0541

_refine_ls_R_factor_gt           0.0386

_refine_ls_wR_factor_ref         0.0870

_refine_ls_wR_factor_gt          0.0812

_refine_ls_goodness_of_fit_ref   1.058

_refine_ls_restrained_S_all      1.058

_refine_ls_shift/su_max          0.001

_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

I1 I -0.03883(5) -0.10117(2) 0.41519(4) 0.03352(13) Uani 1 1 d . . .

I2 I -0.15493(5) 0.07575(3) 0.19784(4) 0.03624(13) Uani 1 1 d . . .

I3 I 0.28268(4) 0.02969(2) 0.41624(4) 0.02551(11) Uani 1 1 d . . .

I4 I 0.49094(4) -0.05905(2) 0.20910(4) 0.02834(12) Uani 1 1 d . . .

Ga1 Ga 0.01212(7) -0.02728(3) 0.26738(6) 0.01726(15) Uani 1 1 d . . .

Ga2 Ga 0.26624(6) -0.01631(3) 0.20891(6) 0.01567(14) Uani 1 1 d . . .

Si1 Si 0.10053(18) -0.16400(8) 0.15638(15) 0.0190(3) Uani 1 1 d . . .

Si2 Si 0.40359(18) 0.16183(9) 0.18168(16) 0.0226(4) Uani 1 1 d . . .

C1 C 0.0778(6) -0.0633(3) 0.1436(5) 0.0138(11) Uani 1 1 d . . .

C2 C -0.0129(5) -0.0311(3) 0.0224(5) 0.0120(11) Uani 1 1 d . . .

C3 C 0.1427(6) 0.0667(3) 0.0552(5) 0.0158(12) Uani 1 1 d . . .

C4 C 0.2536(6) 0.0957(3) 0.1195(5) 0.0175(12) Uani 1 1 d . . .

C5 C -0.0631(7) -0.2116(3) 0.1389(7) 0.0302(15) Uani 1 1 d . . .

H5A H -0.1394 -0.1986 0.0633 0.045 Uiso 1 1 calc R . .

H5B H -0.0863 -0.1988 0.2042 0.045 Uiso 1 1 calc R . .

H5C H -0.0478 -0.2617 0.1404 0.045 Uiso 1 1 calc R . .

C6 C 0.2412(7) -0.1834(3) 0.3116(6) 0.0319(16) Uani 1 1 d . . .

H6A H 0.2447 -0.2334 0.3265 0.048 Uiso 1 1 calc R . .

H6B H 0.2203 -0.1589 0.3708 0.048 Uiso 1 1 calc R . .

H6C H 0.3308 -0.1677 0.3171 0.048 Uiso 1 1 calc R . .

C7 C 0.1536(8) -0.2001(3) 0.0406(6) 0.0329(16) Uani 1 1 d . . .

H7A H 0.2422 -0.1798 0.0519 0.049 Uiso 1 1 calc R . .

H7B H 0.0831 -0.1886 -0.0387 0.049 Uiso 1 1 calc R . .

H7C H 0.1630 -0.2507 0.0491 0.049 Uiso 1 1 calc R . .

C8 C 0.5483(7) 0.1335(4) 0.3271(7) 0.0376(18) Uani 1 1 d . . .

H8A H 0.6010 0.0962 0.3124 0.056 Uiso 1 1 calc R . .

H8B H 0.5093 0.1168 0.3804 0.056 Uiso 1 1 calc R . .

H8C H 0.6095 0.1730 0.3638 0.056 Uiso 1 1 calc R . .

C9 C 0.3230(9) 0.2435(4) 0.2064(10) 0.062(3) Uani 1 1 d . . .

H9A H 0.3927 0.2803 0.2349 0.092 Uiso 1 1 calc R . .

H9B H 0.2873 0.2348 0.2654 0.092 Uiso 1 1 calc R . .

H9C H 0.2470 0.2580 0.1315 0.092 Uiso 1 1 calc R . .

C10 C 0.4618(8) 0.1695(5) 0.0595(7) 0.043(2) Uani 1 1 d . . .

H10A H 0.5285 0.2074 0.0776 0.065 Uiso 1 1 calc R . .

H10B H 0.3818 0.1790 -0.0158 0.065 Uiso 1 1 calc R . .

H10C H 0.5052 0.1259 0.0531 0.065 Uiso 1 1 calc R . .






_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 2.5167(8) . ?

I2 Ga1 2.5113(9) . ?

I3 Ga2 2.6154(9) . ?

I3 Ga1 2.8472(12) . ?

I4 Ga2 2.4935(9) . ?

Ga1 C1 2.032(5) . ?

Ga2 C1 1.996(5) . ?

Ga2 C4 2.359(6) . ?

Ga2 C3 2.362(5) . ?

Si1 C7 1.860(7) . ?

Si1 C5 1.869(7) . ?

Si1 C6 1.875(7) . ?

Si1 C1 1.914(6) . ?

Si2 C9 1.846(8) . ?

Si2 C10 1.848(7) . ?

Si2 C8 1.854(7) . ?

Si2 C4 1.895(6) . ?

C1 C2 1.504(7) . ?

C2 C2 1.372(11) 3 ?

C2 C3 1.449(8) 3 ?

C3 C4 1.220(8) . ?

C3 C2 1.449(8) 3 ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

Ga2 I3 Ga1 67.80(3) . . ?

C1 Ga1 I2 114.74(16) . . ?

C1 Ga1 I1 126.48(16) . . ?

I2 Ga1 I1 109.86(3) . . ?

C1 Ga1 I3 92.18(15) . . ?

I2 Ga1 I3 106.51(3) . . ?

I1 Ga1 I3 102.23(3) . . ?

C1 Ga2 C4 111.4(2) . . ?

C1 Ga2 C3 82.2(2) . . ?

C4 Ga2 C3 29.96(19) . . ?

C1 Ga2 I4 129.18(16) . . ?

C4 Ga2 I4 98.93(15) . . ?

C3 Ga2 I4 114.30(15) . . ?

C1 Ga2 I3 100.21(16) . . ?

C4 Ga2 I3 96.84(15) . . ?

C3 Ga2 I3 109.67(14) . . ?

I4 Ga2 I3 115.99(4) . . ?

C7 Si1 C5 107.4(3) . . ?

C7 Si1 C6 109.6(3) . . ?

C5 Si1 C6 108.0(3) . . ?

C7 Si1 C1 111.7(3) . . ?

C5 Si1 C1 113.1(3) . . ?

C6 Si1 C1 107.0(3) . . ?

C9 Si2 C10 113.7(5) . . ?

C9 Si2 C8 109.2(4) . . ?

C10 Si2 C8 112.3(4) . . ?

C9 Si2 C4 104.8(3) . . ?

C10 Si2 C4 103.5(3) . . ?

C8 Si2 C4 113.1(3) . . ?

C2 C1 Si1 119.1(4) . . ?

C2 C1 Ga2 108.3(4) . . ?

Si1 C1 Ga2 110.0(3) . . ?

C2 C1 Ga1 109.0(4) . . ?

Si1 C1 Ga1 110.0(3) . . ?

Ga2 C1 Ga1 98.5(2) . . ?

C2 C2 C3 115.2(6) 3 3 ?

C2 C2 C1 126.2(6) 3 . ?

C3 C2 C1 118.6(5) 3 . ?

C4 C3 C2 178.6(6) . 3 ?

C4 C3 Ga2 74.9(4) . . ?

C2 C3 Ga2 104.8(3) 3 . ?

C3 C4 Si2 162.5(5) . . ?

C3 C4 Ga2 75.2(4) . . ?

Si2 C4 Ga2 122.2(3) . . ?



_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.15

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         1.139

_refine_diff_density_min         -1.769

_refine_diff_density_rms         0.231







