# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2002





data_global



_journal_coden_Cambridge         182



loop_

_publ_author_name

'R. Jones'

'Alan Cowley'

'John D. Gorden'

'Gregory S. Hair'

'Jamie N. Jones'

'Charles L. B. Macdonald'



_publ_contact_author_name        'Prof R Jones'

_publ_contact_author_address     

;

Chem and Biochem Dept

The University of Texas at Austin

1 University Station

Austin

Texas

A5300

UNITED STATES OF AMERICA

;



_publ_contact_author_email       ?



_publ_requested_journal          'Chemical Communications'



_publ_section_title              

;

Novel supramolecular architectures in group 13

perfluoroalyl complexes synthesis and structures of [AIMe(C6Fs)u-Me)]2

and GaMe(C6F5)2

;



data_p1b

_database_code_CSD               196548



_audit_creation_method           SHELXL

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_formula_moiety         'C8 H6 Al F5'

_chemical_formula_structural     ?

_chemical_formula_analytical     ?

_chemical_formula_sum            'C8 H6 Al F5'

_chemical_formula_weight         224.11

_chemical_melting_point          ?

_chemical_compound_source        ?



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'

Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

'-x, -y, -z'



_cell_length_a                   7.1912(14)

_cell_length_b                   7.4838(15)

_cell_length_c                   18.436(4)

_cell_angle_alpha                84.47(3)

_cell_angle_beta                 88.73(3)

_cell_angle_gamma                64.68(3)

_cell_volume                     892.5(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    123(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    1.668

_exptl_crystal_density_method    n/a

_exptl_crystal_F_000             448

_exptl_absorpt_coefficient_mu    0.261

_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  n/a

_exptl_absorpt_correction_T_max  n/a



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      123(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       'ω scans'

_diffrn_standards_number         n/a

_diffrn_standards_interval_count n/a

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            10520

_diffrn_reflns_av_R_equivalents  0.0595

_diffrn_reflns_av_sigmaI/netI    0.0538

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -21

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         3.03

_diffrn_reflns_theta_max         26.11

_reflns_number_total             3385

_reflns_number_observed          2598

_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 F² for ALL reflections except for 2 with very negative F²

or flagged by the user for potential systematic errors.  Weighted R-factors

wR and all goodnesses of fit S are based on F², conventional R-factors R

are based on F, with F set to zero for negative F². The observed criterion

of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   difmap

_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3383

_refine_ls_number_parameters     301

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0739

_refine_ls_R_factor_obs          0.0519

_refine_ls_wR_factor_all         0.1257

_refine_ls_wR_factor_obs         0.1174

_refine_ls_goodness_of_fit_all   1.524

_refine_ls_goodness_of_fit_obs   1.650

_refine_ls_restrained_S_all      1.527

_refine_ls_restrained_S_obs      1.650

_refine_ls_shift/esd_max         -0.012

_refine_ls_shift/esd_mean        0.001



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

Al1 Al 0.42944(12) 0.93395(11) 0.44981(4) 0.0368(2) Uani 1 d . .

Al2 Al 0.07985(13) 1.35234(11) 0.04961(4) 0.0385(2) Uani 1 d . .

F36 F 0.4791(3) 1.3120(2) 0.36688(8) 0.0467(4) Uani 1 d . .

F35 F 0.5441(2) 1.3906(2) 0.22528(8) 0.0461(4) Uani 1 d . .

F32 F 0.5051(3) 0.6962(2) 0.31512(8) 0.0468(4) Uani 1 d . .

F34 F 0.5839(3) 1.1279(2) 0.12847(8) 0.0479(4) Uani 1 d . .

F66 F -0.0168(3) 1.1433(2) 0.18588(8) 0.0485(4) Uani 1 d . .

F33 F 0.5626(3) 0.7799(2) 0.17356(8) 0.0509(5) Uani 1 d . .

F64 F -0.0276(3) 1.5375(2) 0.36998(8) 0.0540(5) Uani 1 d . .

F62 F 0.1124(3) 1.7080(2) 0.13064(8) 0.0581(5) Uani 1 d . .

F65 F -0.0625(3) 1.2163(2) 0.32727(8) 0.0546(5) Uani 1 d . .

F63 F 0.0613(3) 1.7818(2) 0.27154(9) 0.0606(5) Uani 1 d . .

C35 C 0.5327(4) 1.2201(4) 0.24838(14) 0.0367(6) Uani 1 d . .

C36 C 0.5008(4) 1.1742(4) 0.32017(14) 0.0379(6) Uani 1 d . .

C21 C 0.2761(5) 1.1953(4) 0.5009(2) 0.0395(7) Uani 1 d . .

C32 C 0.5101(4) 0.8721(4) 0.29472(14) 0.0378(6) Uani 1 d . .

C34 C 0.5542(4) 1.0863(4) 0.19894(13) 0.0385(6) Uani 1 d . .

C31 C 0.4861(4) 1.0013(4) 0.34697(13) 0.0352(6) Uani 1 d . .

C65 C -0.0190(4) 1.3369(4) 0.27790(14) 0.0404(7) Uani 1 d . .

C51 C -0.2299(5) 1.5005(5) 0.0123(2) 0.0440(7) Uani 1 d . .

C64 C -0.0004(4) 1.4992(4) 0.29947(14) 0.0426(7) Uani 1 d . .

C61 C 0.0525(4) 1.4207(4) 0.15240(14) 0.0366(6) Uani 1 d . .

C66 C 0.0074(4) 1.3024(4) 0.20554(14) 0.0388(6) Uani 1 d . .

C62 C 0.0693(4) 1.5805(4) 0.17819(15) 0.0416(7) Uani 1 d . .

C33 C 0.5411(4) 0.9104(4) 0.22209(14) 0.0387(6) Uani 1 d . .

C63 C 0.0443(4) 1.6228(4) 0.2498(2) 0.0436(7) Uani 1 d . .

C41 C 0.2078(6) 1.0785(4) 0.0294(2) 0.0471(7) Uani 1 d . .

C11 C 0.2722(6) 0.7798(5) 0.4669(2) 0.0510(8) Uani 1 d . .

H53 H -0.3108(51) 1.5383(44) -0.0257(18) 0.062(10) Uiso 1 d . .

H23 H 0.2909(45) 1.3049(45) 0.5049(16) 0.053(9) Uiso 1 d . .

H13 H 0.3549(55) 0.6535(51) 0.4503(18) 0.076(11) Uiso 1 d . .

H22 H 0.1957(44) 1.2373(39) 0.4531(17) 0.057(9) Uiso 1 d . .

H12 H 0.1441(61) 0.8417(53) 0.4380(20) 0.088(12) Uiso 1 d . .

H43 H 0.3508(54) 1.0156(45) 0.0451(16) 0.064(10) Uiso 1 d . .

H52 H -0.2225(42) 1.3725(43) 0.0234(15) 0.047(8) Uiso 1 d . .

H21 H 0.1808(48) 1.1817(43) 0.5337(16) 0.058(9) Uiso 1 d . .

H51 H -0.3149(54) 1.5804(48) 0.0486(19) 0.076(11) Uiso 1 d . .

H42 H 0.1401(60) 1.0026(56) 0.0526(20) 0.094(13) Uiso 1 d . .

H11 H 0.2347(51) 0.7692(47) 0.5189(20) 0.078(11) Uiso 1 d . .

H41 H 0.2061(52) 1.0625(47) -0.0227(20) 0.075(11) Uiso 1 d . .






_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

Al1 C11 1.933(3) . ?

Al1 C31 1.993(3) . ?

Al1 C21 2.096(3) . ?

Al1 C21 2.100(3) 2_676 ?

Al1 Al1 2.593(2) 2_676 ?

Al2 C41 1.924(3) . ?

Al2 C61 1.994(3) . ?

Al2 C51 2.097(3) 2_585 ?

Al2 C51 2.115(3) . ?

Al2 Al2 2.587(2) 2_585 ?

F36 C36 1.362(3) . ?

F35 C35 1.342(3) . ?

F32 C32 1.349(3) . ?

F34 C34 1.341(3) . ?

F66 C66 1.357(3) . ?

F33 C33 1.346(3) . ?

F64 C64 1.350(3) . ?

F62 C62 1.362(3) . ?

F65 C65 1.346(3) . ?

F63 C63 1.345(3) . ?

C35 C36 1.374(3) . ?

C35 C34 1.376(4) . ?

C36 C31 1.386(4) . ?

C21 Al1 2.100(3) 2_676 ?

C32 C33 1.375(4) . ?

C32 C31 1.386(3) . ?

C34 C33 1.386(3) . ?

C65 C66 1.377(4) . ?

C65 C64 1.373(4) . ?

C51 Al2 2.097(3) 2_585 ?

C64 C63 1.369(4) . ?

C61 C62 1.381(4) . ?

C61 C66 1.383(4) . ?

C62 C63 1.378(4) . ?



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 Al1 C31 118.00(13) . . ?

C11 Al1 C21 107.09(15) . . ?

C31 Al1 C21 109.62(12) . . ?

C11 Al1 C21 114.86(15) . 2_676 ?

C31 Al1 C21 102.70(12) . 2_676 ?

C21 Al1 C21 103.64(11) . 2_676 ?

C11 Al1 Al1 125.29(12) . 2_676 ?

C31 Al1 Al1 116.70(9) . 2_676 ?

C21 Al1 Al1 51.89(9) . 2_676 ?

C21 Al1 Al1 51.75(9) 2_676 2_676 ?

C41 Al2 C61 119.91(13) . . ?

C41 Al2 C51 107.24(15) . 2_585 ?

C61 Al2 C51 110.63(13) . 2_585 ?

C41 Al2 C51 112.8(2) . . ?

C61 Al2 C51 100.95(13) . . ?

C51 Al2 C51 104.22(11) 2_585 . ?

C41 Al2 Al2 123.87(11) . 2_585 ?

C61 Al2 Al2 116.16(9) . 2_585 ?

C51 Al2 Al2 52.41(9) 2_585 2_585 ?

C51 Al2 Al2 51.80(9) . 2_585 ?

F35 C35 C36 122.0(2) . . ?

F35 C35 C34 119.2(2) . . ?

C36 C35 C34 118.8(2) . . ?

F36 C36 C35 116.6(2) . . ?

F36 C36 C31 119.0(2) . . ?

C35 C36 C31 124.5(2) . . ?

Al1 C21 Al1 76.36(11) . 2_676 ?

F32 C32 C33 116.8(2) . . ?

F32 C32 C31 119.2(2) . . ?

C33 C32 C31 124.1(2) . . ?

F34 C34 C35 120.1(2) . . ?

F34 C34 C33 120.2(2) . . ?

C35 C34 C33 119.7(2) . . ?

C36 C31 C32 114.1(2) . . ?

C36 C31 Al1 125.7(2) . . ?

C32 C31 Al1 120.3(2) . . ?

F65 C65 C66 121.7(2) . . ?

F65 C65 C64 119.8(2) . . ?

C66 C65 C64 118.5(2) . . ?

Al2 C51 Al2 75.78(11) 2_585 . ?

F64 C64 C63 119.9(3) . . ?

F64 C64 C65 119.7(3) . . ?

C63 C64 C65 120.4(3) . . ?

C62 C61 C66 113.9(2) . . ?

C62 C61 Al2 127.1(2) . . ?

C66 C61 Al2 119.1(2) . . ?

F66 C66 C65 116.9(2) . . ?

F66 C66 C61 118.8(2) . . ?

C65 C66 C61 124.3(2) . . ?

F62 C62 C63 116.4(2) . . ?

F62 C62 C61 119.1(2) . . ?

C63 C62 C61 124.5(3) . . ?

F33 C33 C32 121.6(2) . . ?

F33 C33 C34 119.5(2) . . ?

C32 C33 C34 118.9(2) . . ?

F63 C63 C64 119.9(3) . . ?

F63 C63 C62 121.7(3) . . ?

C64 C63 C62 118.4(3) . . ?



_refine_diff_density_max         0.290

_refine_diff_density_min         -0.308

_refine_diff_density_rms         0.056



data_shelx

_database_code_CSD               196549



_audit_creation_method           SHELXL

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_formula_moiety         ?

_chemical_formula_structural     ?

_chemical_formula_analytical     ?

_chemical_formula_sum            'C13 H3 F10 Ga'

_chemical_formula_weight         418.87

_chemical_melting_point          ?

_chemical_compound_source        ?



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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/n



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

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

'-x, -y, -z'

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



_cell_length_a                   13.979(5)

_cell_length_b                   6.507(5)

_cell_length_c                   15.782(5)

_cell_angle_alpha                90.000(5)

_cell_angle_beta                 114.748(5)

_cell_angle_gamma                90.000(5)

_cell_volume                     1303.7(12)

_cell_formula_units_Z            4

_cell_measurement_temperature    153(2)

_cell_measurement_reflns_used    all

_cell_measurement_theta_min      3.28

_cell_measurement_theta_max      25.01



_exptl_crystal_description       prism

_exptl_crystal_colour            ?

_exptl_crystal_size_max          0.2

_exptl_crystal_size_mid          0.2

_exptl_crystal_size_min          0.2

_exptl_crystal_density_meas      'not measured'

_exptl_crystal_density_diffrn    2.134

_exptl_crystal_density_method    ?

_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    2.229

_exptl_absorpt_correction_type   n/a

_exptl_absorpt_correction_T_min  n/a

_exptl_absorpt_correction_T_max  n/a



_exptl_special_details           

;

?

;



_diffrn_ambient_temperature      153(2)

_diffrn_radiation_wavelength     0.71069

_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       'omega scan'

_diffrn_standards_number         n/a

_diffrn_standards_interval_count n/a

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            18949

_diffrn_reflns_av_R_equivalents  0.0557

_diffrn_reflns_av_sigmaI/netI    0.0215

_diffrn_reflns_limit_h_min       -16

_diffrn_reflns_limit_h_max       16

_diffrn_reflns_limit_k_min       -7

_diffrn_reflns_limit_k_max       7

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         3.28

_diffrn_reflns_theta_max         25.01

_reflns_number_total             2297

_reflns_number_observed          2137

_reflns_observed_criterion       >2sigma(I)



_computing_data_collection       'Collect software, Nonius B.V. 1998'

_computing_cell_refinement       DENZO-SMN

_computing_data_reduction        Scalepack

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'

_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_refine_special_details          

;

Refinement on F² for ALL reflections except for 0 with very negative F²

or flagged by the user for potential systematic errors.  Weighted R-factors

wR and all goodnesses of fit S are based on F², conventional R-factors R

are based on F, with F set to zero for negative F². The observed criterion

of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.0111P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         2297

_refine_ls_number_parameters     229

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0250

_refine_ls_R_factor_obs          0.0226

_refine_ls_wR_factor_all         0.0610

_refine_ls_wR_factor_obs         0.0595

_refine_ls_goodness_of_fit_all   1.087

_refine_ls_goodness_of_fit_obs   1.103

_refine_ls_restrained_S_all      1.087

_refine_ls_restrained_S_obs      1.103

_refine_ls_shift/esd_max         -0.002

_refine_ls_shift/esd_mean        0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_thermal_displace_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_group

C1 C 0.3531(2) 0.4499(4) 0.0779(2) 0.0319(5) Uani 1 d . .

C11 C 0.4153(2) 0.2866(3) 0.29954(14) 0.0214(4) Uani 1 d . .

C12 C 0.4943(2) 0.2325(3) 0.3850(2) 0.0226(4) Uani 1 d . .

C13 C 0.4836(2) 0.2513(3) 0.46771(15) 0.0236(5) Uani 1 d . .

C14 C 0.3916(2) 0.3275(3) 0.46682(14) 0.0241(4) Uani 1 d . .

C15 C 0.3114(2) 0.3872(3) 0.38324(15) 0.0242(4) Uani 1 d . .

C16 C 0.3248(2) 0.3641(3) 0.30225(14) 0.0224(4) Uani 1 d . .

C21 C 0.5203(2) 0.0417(3) 0.17187(13) 0.0217(4) Uani 1 d . .

C22 C 0.5809(2) 0.0678(3) 0.12229(14) 0.0246(4) Uani 1 d . .

C23 C 0.6491(2) -0.0787(3) 0.11635(14) 0.0262(5) Uani 1 d . .

C24 C 0.6568(2) -0.2647(3) 0.1608(2) 0.0256(5) Uani 1 d . .

C25 C 0.5957(2) -0.2996(3) 0.20910(14) 0.0234(4) Uani 1 d . .

C26 C 0.5301(2) -0.1480(3) 0.21442(13) 0.0211(4) Uani 1 d . .

F12 F 0.58636(9) 0.1584(2) 0.38978(9) 0.0314(3) Uani 1 d . .

F13 F 0.56271(10) 0.1970(2) 0.54936(9) 0.0315(3) Uani 1 d . .

F14 F 0.37986(11) 0.3472(2) 0.54647(9) 0.0346(3) Uani 1 d . .

F15 F 0.22219(10) 0.4669(2) 0.38319(9) 0.0328(3) Uani 1 d . .

F16 F 0.24274(10) 0.4169(2) 0.22154(8) 0.0329(3) Uani 1 d . .

F22 F 0.57479(12) 0.2478(2) 0.07675(10) 0.0344(3) Uani 1 d . .

F23 F 0.70675(10) -0.0437(2) 0.06816(9) 0.0375(3) Uani 1 d . .

F24 F 0.72308(10) -0.4098(2) 0.15760(9) 0.0351(3) Uani 1 d . .

F26 F 0.47247(10) -0.1907(2) 0.26274(8) 0.0279(3) Uani 1 d . .

F25 F 0.59993(10) -0.4861(2) 0.24937(8) 0.0302(3) Uani 1 d . .

Ga1 Ga 0.42774(2) 0.26384(3) 0.17976(2) 0.02260(10) Uani 1 d . .

H2 H 0.3939(27) 0.4812(54) 0.0431(23) 0.067(10) Uiso 1 d . .

H1 H 0.2897(29) 0.3977(57) 0.0427(24) 0.071(11) Uiso 1 d . .

H3 H 0.3410(25) 0.5781(57) 0.0993(23) 0.063(9) Uiso 1 d . .






_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

C1 Ga1 1.933(2) . ?

C11 C16 1.379(3) . ?

C11 C12 1.384(3) . ?

C11 Ga1 1.975(2) . ?

C12 F12 1.346(2) . ?

C12 C13 1.380(3) . ?

C13 F13 1.347(2) . ?

C13 C14 1.374(3) . ?

C14 F14 1.340(2) . ?

C14 C15 1.382(3) . ?

C15 F15 1.351(2) . ?

C15 C16 1.375(3) . ?

C16 F16 1.354(2) . ?

C21 C22 1.384(3) . ?

C21 C26 1.384(3) . ?

C21 Ga1 1.978(2) . ?

C22 F22 1.358(3) . ?

C22 C23 1.379(3) . ?

C23 F23 1.339(2) . ?

C23 C24 1.380(3) . ?

C24 F24 1.339(2) . ?

C24 C25 1.380(3) . ?

C25 F25 1.359(3) . ?

C25 C26 1.373(3) . ?

C26 F26 1.350(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

C16 C11 C12 115.5(2) . . ?

C16 C11 Ga1 120.4(2) . . ?

C12 C11 Ga1 124.0(2) . . ?

F12 C12 C13 117.3(2) . . ?

F12 C12 C11 120.0(2) . . ?

C13 C12 C11 122.7(2) . . ?

F13 C13 C14 119.6(2) . . ?

F13 C13 C12 120.7(2) . . ?

C14 C13 C12 119.6(2) . . ?

F14 C14 C13 120.5(2) . . ?

F14 C14 C15 120.0(2) . . ?

C13 C14 C15 119.6(2) . . ?

F15 C15 C16 121.8(2) . . ?

F15 C15 C14 119.2(2) . . ?

C16 C15 C14 119.0(2) . . ?

F16 C16 C15 117.1(2) . . ?

F16 C16 C11 119.4(2) . . ?

C15 C16 C11 123.5(2) . . ?

C22 C21 C26 115.1(2) . . ?

C22 C21 Ga1 121.2(2) . . ?

C26 C21 Ga1 123.76(15) . . ?

F22 C22 C23 116.9(2) . . ?

F22 C22 C21 119.2(2) . . ?

C23 C22 C21 123.9(2) . . ?

F23 C23 C22 121.2(2) . . ?

F23 C23 C24 120.1(2) . . ?

C22 C23 C24 118.7(2) . . ?

F24 C24 C25 120.1(2) . . ?

F24 C24 C23 120.4(2) . . ?

C25 C24 C23 119.4(2) . . ?

F25 C25 C26 120.8(2) . . ?

F25 C25 C24 119.3(2) . . ?

C26 C25 C24 119.9(2) . . ?

F26 C26 C25 117.3(2) . . ?

F26 C26 C21 119.7(2) . . ?

C25 C26 C21 123.0(2) . . ?

C1 Ga1 C11 121.08(10) . . ?

C1 Ga1 C21 123.02(10) . . ?

C11 Ga1 C21 115.91(8) . . ?



_refine_diff_density_max         0.452

_refine_diff_density_min         -0.285

_refine_diff_density_rms         0.055







