# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society od Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Wesley Ting Kwok Chan'
_publ_contact_author_email       TKWC2@CAM.AC.UK

_publ_section_title              
;
[{(18-crown-6)K}GaCl4]?, a diamondoid structure
templated by tetrahedral GaCl4- ions
;
loop_
_publ_author_name
'Wesley Ting Kwok Chan'
'Dana Eisler'
'Dominic S Wright'

# Attachment 'dw0749.cif'

data_dw0749
_database_code_depnum_ccdc_archive 'CCDC 686998'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 Cl4 Ga K2 O12, Cl4 Ga'
_chemical_formula_sum            'C12 H24 Cl4 Ga K O6'
_chemical_formula_weight         514.93

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           Cubic
_symmetry_space_group_name_H-M   'F d -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'-x+1/4, y, -z+1/4'
'x, -y+1/4, -z+1/4'
'z, x, y'
'z, -x+1/4, -y+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, z, x'
'-y+1/4, z, -x+1/4'
'y, -z+1/4, -x+1/4'
'-y+1/4, -z+1/4, x'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x, -y+3/4, -z+3/4'
'z, x+1/2, y+1/2'
'z, -x+3/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1/2, -x+3/4'
'y, -z+3/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, z, x+1/2'
'-y+3/4, z, -x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+3/4, x'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'-x, y-1/4, z-1/4'
'-z, -x, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z, -x'
'y-1/4, -z, x-1/4'
'-y, z-1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'x-1/4, -y+1/2, z+1/4'
'-x, y+1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z, x+1/4, y+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z+1/2, x+1/4'
'-y, z+1/4, x+1/4'
'y-1/4, z+1/4, -x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'x+1/4, -y, z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x-1/4, y+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z, x+1/4'
'-y+1/2, z-1/4, x+1/4'
'y+1/4, z-1/4, -x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'x+1/4, -y+1/2, z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/4, y-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z+1/2, x-1/4'
'-y+1/2, z+1/4, x-1/4'
'y+1/4, z+1/4, -x'

_cell_length_a                   20.5787(10)
_cell_length_b                   20.5787(10)
_cell_length_c                   20.5787(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8714.7(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1888
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.850

_exptl_absorpt_process_details   
;

multi-scan from symmetry-related measurements

Sortav (Blessing 1995)

;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_standards_number         0
_diffrn_reflns_number            3260
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.02
_reflns_number_total             656
_reflns_number_gt                487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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.

DFIX was used as a restrain on all Ga(1)-Cl(1) bond lengths (5 in total).
It was found to be neccessary because of the highly disordered nature of
Cl(1). If any Cl(1) were left to move freely without restrain, they would
settle into positions with unrealistic bond lengths and thermal parameters
after refinements, and in turn giving invalid solution.
;

_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)+(0.0414P)²+52.7712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         656
_refine_ls_number_parameters     58
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_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
Ga1 Ga 0.6250 0.1250 0.1250 0.0362(4) Uani 1 12 d SD . .
Ga2 Ga 0.1250 0.1250 0.1250 0.0431(5) Uani 1 12 d S . .
Cl1 Cl 0.5473(7) 0.0569(7) 0.1450(8) 0.057(3) Uiso 0.083333 1 d PD . 1
Cl1A Cl 0.5648(3) 0.0648(3) 0.1852(3) 0.080(6) Uiso 0.12500 3 d SPD A 2
Cl1B Cl 0.5285(5) 0.1667(8) 0.1307(7) 0.058(3) Uiso 0.083333 1 d PD . 3
Cl1C Cl 0.5310(5) 0.0946(8) 0.1584(9) 0.060(4) Uiso 0.083333 1 d PD . 4
Cl1D Cl 0.5203(5) 0.1250 0.1250 0.073(6) Uiso 0.0833333 2 d SPD . 5
Cl2 Cl 0.067(5) 0.0555(11) 0.070(4) 0.047(4) Uani 0.33333 1 d P . .
K1 K 0.5067(4) 0.0067(4) 0.0067(4) 0.057(3) Uani 0.50 3 d SP . .
O1 O 0.58857(13) -0.09987(13) 0.02636(13) 0.0496(8) Uani 1 1 d . . .
C1 C 0.6267(2) -0.1199(2) -0.0279(2) 0.0550(11) Uani 1 1 d . . .
H1A H 0.5996 -0.1448 -0.0589 0.066 Uiso 1 1 calc R . .
H1B H 0.6628 -0.1481 -0.0132 0.066 Uiso 1 1 calc R . .
C2 C 0.6530(2) -0.0603(2) -0.0601(2) 0.0565(12) Uani 1 1 d . . .
H2A H 0.6750 -0.0323 -0.0277 0.085 Uiso 1 1 calc R . .
H2B H 0.6849 -0.0724 -0.0940 0.085 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
Ga1 Cl1C 2.147(8) 34 ?
Ga1 Cl1C 2.147(8) 42 ?
Ga1 Cl1C 2.147(8) 2_655 ?
Ga1 Cl1C 2.147(8) 35 ?
Ga1 Cl1C 2.147(8) 36_554 ?
Ga1 Cl1C 2.147(8) . ?
Ga1 Cl1C 2.147(8) 44_545 ?
Ga1 Cl1C 2.147(8) 43 ?
Ga1 Cl1C 2.147(8) 41_545 ?
Ga1 Cl1C 2.147(8) 3_655 ?
Ga1 Cl1C 2.147(8) 33_554 ?
Ga1 Cl1C 2.147(8) 4 ?
Ga2 Cl2 2.186(3) 10 ?
Ga2 Cl2 2.186(3) 3 ?
Ga2 Cl2 2.186(3) . ?
Ga2 Cl2 2.186(3) 2 ?
Ga2 Cl2 2.186(3) 8 ?
Ga2 Cl2 2.186(3) 12 ?
Ga2 Cl2 2.186(3) 6 ?
Ga2 Cl2 2.186(3) 7 ?
Ga2 Cl2 2.186(3) 5 ?
Ga2 Cl2 2.186(3) 4 ?
Ga2 Cl2 2.186(3) 9 ?
Ga2 Cl2 2.186(3) 11 ?
Cl1 Cl1 1.56(3) 35 ?
Cl1 Cl1 1.56(3) 44_545 ?
Cl1 K1 3.14(2) . ?
Cl1 K1 3.56(2) 49_655 ?
Cl1B K1 2.84(2) 4 ?
Cl1B K1 3.268(19) 64_655 ?
Cl1C K1 3.56(2) 4 ?
Cl1C K1 3.64(2) . ?
Cl1D K1 3.455(13) 4 ?
Cl1D K1 3.455(13) . ?
Cl2 Cl2 0.38(3) 5 ?
Cl2 Cl2 0.38(3) 9 ?
K1 K1 0.47(3) 49_655 ?
K1 O1 2.795(3) 33_554 ?
K1 O1 2.795(3) . ?
K1 O1 2.795(3) 41_545 ?
K1 O1 2.825(3) 81 ?
K1 O1 2.825(3) 89 ?
K1 O1 2.825(3) 49_655 ?
K1 Cl1B 2.84(2) 44_545 ?
K1 Cl1B 2.84(2) 36_554 ?
K1 Cl1B 2.84(2) 4 ?
K1 Cl1 3.14(2) 41_545 ?
K1 Cl1 3.14(2) 33_554 ?
O1 C2 1.423(5) 89 ?
O1 C1 1.425(5) . ?
O1 K1 2.825(3) 49_655 ?
C1 C2 1.496(6) . ?
C2 O1 1.423(5) 81 ?

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
Cl1C Ga1 Cl1C 49.8(7) 34 42 ?
Cl1C Ga1 Cl1C 49.8(7) 34 2_655 ?
Cl1C Ga1 Cl1C 49.8(7) 42 2_655 ?
Cl1C Ga1 Cl1C 51.4(8) 34 35 ?
Cl1C Ga1 Cl1C 96.9(7) 42 35 ?
Cl1C Ga1 Cl1C 93.9(7) 2_655 35 ?
Cl1C Ga1 Cl1C 146.1(9) 34 36_554 ?
Cl1C Ga1 Cl1C 117.3(2) 42 36_554 ?
Cl1C Ga1 Cl1C 96.9(7) 2_655 36_554 ?
Cl1C Ga1 Cl1C 142.6(10) 35 36_554 ?
Cl1C Ga1 Cl1C 93.9(7) 34 . ?
Cl1C Ga1 Cl1C 117.3(2) 42 . ?
Cl1C Ga1 Cl1C 142.6(10) 2_655 . ?
Cl1C Ga1 Cl1C 49.8(7) 35 . ?
Cl1C Ga1 Cl1C 117.3(2) 36_554 . ?
Cl1C Ga1 Cl1C 96.9(7) 34 44_545 ?
Cl1C Ga1 Cl1C 146.1(9) 42 44_545 ?
Cl1C Ga1 Cl1C 117.3(2) 2_655 44_545 ?
Cl1C Ga1 Cl1C 49.8(7) 35 44_545 ?
Cl1C Ga1 Cl1C 93.9(7) 36_554 44_545 ?
Cl1C Ga1 Cl1C 49.8(7) . 44_545 ?
Cl1C Ga1 Cl1C 93.9(7) 34 43 ?
Cl1C Ga1 Cl1C 51.4(8) 42 43 ?
Cl1C Ga1 Cl1C 96.9(7) 2_655 43 ?
Cl1C Ga1 Cl1C 117.3(2) 35 43 ?
Cl1C Ga1 Cl1C 96.9(7) 36_554 43 ?
Cl1C Ga1 Cl1C 93.9(7) . 43 ?
Cl1C Ga1 Cl1C 142.6(10) 44_545 43 ?
Cl1C Ga1 Cl1C 117.3(2) 34 41_545 ?
Cl1C Ga1 Cl1C 142.6(10) 42 41_545 ?
Cl1C Ga1 Cl1C 93.9(7) 2_655 41_545 ?
Cl1C Ga1 Cl1C 93.9(7) 35 41_545 ?
Cl1C Ga1 Cl1C 49.8(7) 36_554 41_545 ?
Cl1C Ga1 Cl1C 96.9(7) . 41_545 ?
Cl1C Ga1 Cl1C 51.4(8) 44_545 41_545 ?
Cl1C Ga1 Cl1C 146.1(9) 43 41_545 ?
Cl1C Ga1 Cl1C 96.9(7) 34 3_655 ?
Cl1C Ga1 Cl1C 93.9(7) 42 3_655 ?
Cl1C Ga1 Cl1C 51.4(8) 2_655 3_655 ?
Cl1C Ga1 Cl1C 117.3(2) 35 3_655 ?
Cl1C Ga1 Cl1C 49.8(7) 36_554 3_655 ?
Cl1C Ga1 Cl1C 146.1(9) . 3_655 ?
Cl1C Ga1 Cl1C 96.9(7) 44_545 3_655 ?
Cl1C Ga1 Cl1C 117.3(2) 43 3_655 ?
Cl1C Ga1 Cl1C 49.8(7) 41_545 3_655 ?
Cl1C Ga1 Cl1C 142.6(10) 34 33_554 ?
Cl1C Ga1 Cl1C 93.9(7) 42 33_554 ?
Cl1C Ga1 Cl1C 117.3(2) 2_655 33_554 ?
Cl1C Ga1 Cl1C 146.1(9) 35 33_554 ?
Cl1C Ga1 Cl1C 51.4(8) 36_554 33_554 ?
Cl1C Ga1 Cl1C 96.9(7) . 33_554 ?
Cl1C Ga1 Cl1C 117.3(2) 44_545 33_554 ?
Cl1C Ga1 Cl1C 49.8(7) 43 33_554 ?
Cl1C Ga1 Cl1C 96.9(7) 41_545 33_554 ?
Cl1C Ga1 Cl1C 93.9(7) 3_655 33_554 ?
Cl1C Ga1 Cl1C 117.3(2) 34 4 ?
Cl1C Ga1 Cl1C 96.9(7) 42 4 ?
Cl1C Ga1 Cl1C 146.1(9) 2_655 4 ?
Cl1C Ga1 Cl1C 96.9(7) 35 4 ?
Cl1C Ga1 Cl1C 93.9(7) 36_554 4 ?
Cl1C Ga1 Cl1C 51.4(8) . 4 ?
Cl1C Ga1 Cl1C 93.9(7) 44_545 4 ?
Cl1C Ga1 Cl1C 49.8(7) 43 4 ?
Cl1C Ga1 Cl1C 117.3(2) 41_545 4 ?
Cl1C Ga1 Cl1C 142.6(10) 3_655 4 ?
Cl1C Ga1 Cl1C 49.8(7) 33_554 4 ?
Cl2 Ga2 Cl2 9.9(9) 10 3 ?
Cl2 Ga2 Cl2 108(3) 10 . ?
Cl2 Ga2 Cl2 98.3(15) 3 . ?
Cl2 Ga2 Cl2 105(3) 10 2 ?
Cl2 Ga2 Cl2 113(6) 3 2 ?
Cl2 Ga2 Cl2 117(5) . 2 ?
Cl2 Ga2 Cl2 9.9(9) 10 8 ?
Cl2 Ga2 Cl2 9.9(9) 3 8 ?
Cl2 Ga2 Cl2 105(3) . 8 ?
Cl2 Ga2 Cl2 114.4(5) 2 8 ?
Cl2 Ga2 Cl2 98.3(15) 10 12 ?
Cl2 Ga2 Cl2 105(3) 3 12 ?
Cl2 Ga2 Cl2 114.4(5) . 12 ?
Cl2 Ga2 Cl2 9.9(9) 2 12 ?
Cl2 Ga2 Cl2 108(3) 8 12 ?
Cl2 Ga2 Cl2 105(3) 10 6 ?
Cl2 Ga2 Cl2 108(3) 3 6 ?
Cl2 Ga2 Cl2 114.4(5) . 6 ?
Cl2 Ga2 Cl2 105(3) 2 6 ?
Cl2 Ga2 Cl2 98.3(15) 8 6 ?
Cl2 Ga2 Cl2 114.4(5) 12 6 ?
Cl2 Ga2 Cl2 108(3) 10 7 ?
Cl2 Ga2 Cl2 114.4(5) 3 7 ?
Cl2 Ga2 Cl2 108(3) . 7 ?
Cl2 Ga2 Cl2 9.9(9) 2 7 ?
Cl2 Ga2 Cl2 117(5) 8 7 ?
Cl2 Ga2 Cl2 9.9(9) 12 7 ?
Cl2 Ga2 Cl2 113(6) 6 7 ?
Cl2 Ga2 Cl2 114.4(5) 10 5 ?
Cl2 Ga2 Cl2 105(3) 3 5 ?
Cl2 Ga2 Cl2 9.9(9) . 5 ?
Cl2 Ga2 Cl2 108(3) 2 5 ?
Cl2 Ga2 Cl2 113(6) 8 5 ?
Cl2 Ga2 Cl2 105(3) 12 5 ?
Cl2 Ga2 Cl2 117(5) 6 5 ?
Cl2 Ga2 Cl2 98.3(15) 7 5 ?
Cl2 Ga2 Cl2 114.4(5) 10 4 ?
Cl2 Ga2 Cl2 117(5) 3 4 ?
Cl2 Ga2 Cl2 113(6) . 4 ?
Cl2 Ga2 Cl2 98.3(15) 2 4 ?
Cl2 Ga2 Cl2 108(3) 8 4 ?
Cl2 Ga2 Cl2 108(3) 12 4 ?
Cl2 Ga2 Cl2 9.9(9) 6 4 ?
Cl2 Ga2 Cl2 105(3) 7 4 ?
Cl2 Ga2 Cl2 114.4(5) 5 4 ?
Cl2 Ga2 Cl2 117(5) 10 9 ?
Cl2 Ga2 Cl2 108(3) 3 9 ?
Cl2 Ga2 Cl2 9.9(9) . 9 ?
Cl2 Ga2 Cl2 114.4(5) 2 9 ?
Cl2 Ga2 Cl2 114.4(5) 8 9 ?
Cl2 Ga2 Cl2 113(6) 12 9 ?
Cl2 Ga2 Cl2 108(3) 6 9 ?
Cl2 Ga2 Cl2 105(3) 7 9 ?
Cl2 Ga2 Cl2 9.9(9) 5 9 ?
Cl2 Ga2 Cl2 105(3) 4 9 ?
Cl2 Ga2 Cl2 113(6) 10 11 ?
Cl2 Ga2 Cl2 114.4(5) 3 11 ?
Cl2 Ga2 Cl2 105(3) . 11 ?
Cl2 Ga2 Cl2 108(3) 2 11 ?
Cl2 Ga2 Cl2 105(3) 8 11 ?
Cl2 Ga2 Cl2 117(5) 12 11 ?
Cl2 Ga2 Cl2 9.9(9) 6 11 ?
Cl2 Ga2 Cl2 114.4(5) 7 11 ?
Cl2 Ga2 Cl2 108(3) 5 11 ?
Cl2 Ga2 Cl2 9.9(9) 4 11 ?
Cl2 Ga2 Cl2 98.3(15) 9 11 ?
Cl1 Cl1 Cl1 60.000(1) 35 44_545 ?
Cl1 Cl1 Ga1 68.9(4) 35 . ?
Cl1 Cl1 Ga1 68.9(4) 44_545 . ?
Cl1 Cl1 K1 158.9(13) 35 . ?
Cl1 Cl1 K1 137.4(14) 44_545 . ?
Ga1 Cl1 K1 103.7(5) . . ?
Cl1 Cl1 K1 160.2(14) 35 49_655 ?
Cl1 Cl1 K1 138.4(14) 44_545 49_655 ?
Ga1 Cl1 K1 107.5(5) . 49_655 ?
Cl1B Cl1B Ga1 66.4(4) 4 . ?
Cl1B Cl1B Cl1B 121.9(7) 4 43 ?
Ga1 Cl1B Cl1B 57.8(3) . 43 ?
Cl1B Cl1B Cl1B 77.9(13) 4 34 ?
Ga1 Cl1B Cl1B 57.8(3) . 34 ?
Cl1B Cl1B Cl1B 60.0 43 34 ?
Cl1B Cl1B K1 131.3(12) 4 4 ?
Ga1 Cl1B K1 114.1(6) . 4 ?
Cl1B Cl1B K1 66.1(2) 43 4 ?
Cl1B Cl1B K1 66.1(2) 34 4 ?
Cl1B Cl1B K1 131.9(12) 4 64_655 ?
Ga1 Cl1B K1 118.0(6) . 64_655 ?
Cl1B Cl1B K1 69.35(18) 43 64_655 ?
Cl1B Cl1B K1 69.35(18) 34 64_655 ?
Cl1C Cl1C Cl1C 60.000(1) 35 44_545 ?
Cl1C Cl1C Cl1C 122.2(9) 35 4 ?
Cl1C Cl1C Cl1C 117.5(12) 44_545 4 ?
Cl1C Cl1C Ga1 65.1(4) 35 . ?
Cl1C Cl1C Ga1 65.1(4) 44_545 . ?
Cl1C Cl1C Ga1 64.3(4) 4 . ?
Cl1C Cl1C K1 78.0(12) 35 4 ?
Cl1C Cl1C K1 137.4(12) 44_545 4 ?
Cl1C Cl1C K1 77.5(11) 4 4 ?
Ga1 Cl1C K1 91.9(5) . 4 ?
Cl1C Cl1C K1 132.3(11) 35 . ?
Cl1C Cl1C K1 72.9(11) 44_545 . ?
Cl1C Cl1C K1 72.6(11) 4 . ?
Ga1 Cl1C K1 89.7(5) . . ?
K1 Cl1C K1 145.9(5) 4 . ?
Ga1 Cl1D K1 94.7(2) . 4 ?
Ga1 Cl1D K1 94.7(2) . . ?
K1 Cl1D K1 170.7(4) 4 . ?
Cl2 Cl2 Cl2 60.00(10) 5 9 ?
Cl2 Cl2 Ga2 85.0(4) 5 . ?
Cl2 Cl2 Ga2 85.0(5) 9 . ?
K1 K1 O1 88.8(3) 49_655 33_554 ?
K1 K1 O1 88.8(3) 49_655 . ?
O1 K1 O1 119.96(2) 33_554 . ?
K1 K1 O1 88.8(3) 49_655 41_545 ?
O1 K1 O1 119.96(2) 33_554 41_545 ?
O1 K1 O1 119.96(2) . 41_545 ?
K1 K1 O1 81.5(3) 49_655 81 ?
O1 K1 O1 170.3(6) 33_554 81 ?
O1 K1 O1 60.16(3) . 81 ?
O1 K1 O1 60.16(3) 41_545 81 ?
K1 K1 O1 81.5(3) 49_655 89 ?
O1 K1 O1 60.16(3) 33_554 89 ?
O1 K1 O1 60.16(3) . 89 ?
O1 K1 O1 170.3(6) 41_545 89 ?
O1 K1 O1 117.87(15) 81 89 ?
K1 K1 O1 81.5(3) 49_655 49_655 ?
O1 K1 O1 60.16(3) 33_554 49_655 ?
O1 K1 O1 170.3(6) . 49_655 ?
O1 K1 O1 60.16(3) 41_545 49_655 ?
O1 K1 O1 117.87(15) 81 49_655 ?
O1 K1 O1 117.87(15) 89 49_655 ?
K1 K1 Cl1B 152.1(2) 49_655 44_545 ?
O1 K1 Cl1B 106.4(5) 33_554 44_545 ?
O1 K1 Cl1B 63.3(3) . 44_545 ?
O1 K1 Cl1B 102.8(4) 41_545 44_545 ?
O1 K1 Cl1B 82.5(3) 81 44_545 ?
O1 K1 Cl1B 85.9(4) 89 44_545 ?
O1 K1 Cl1B 126.3(5) 49_655 44_545 ?
K1 K1 Cl1B 152.1(2) 49_655 36_554 ?
O1 K1 Cl1B 102.8(4) 33_554 36_554 ?
O1 K1 Cl1B 106.4(5) . 36_554 ?
O1 K1 Cl1B 63.3(3) 41_545 36_554 ?
O1 K1 Cl1B 85.9(4) 81 36_554 ?
O1 K1 Cl1B 126.3(5) 89 36_554 ?
O1 K1 Cl1B 82.5(3) 49_655 36_554 ?
Cl1B K1 Cl1B 47.9(4) 44_545 36_554 ?
K1 K1 Cl1B 152.1(2) 49_655 4 ?
O1 K1 Cl1B 63.3(3) 33_554 4 ?
O1 K1 Cl1B 102.8(4) . 4 ?
O1 K1 Cl1B 106.4(5) 41_545 4 ?
O1 K1 Cl1B 126.3(5) 81 4 ?
O1 K1 Cl1B 82.5(3) 89 4 ?
O1 K1 Cl1B 85.9(4) 49_655 4 ?
Cl1B K1 Cl1B 47.9(4) 44_545 4 ?
Cl1B K1 Cl1B 47.9(4) 36_554 4 ?
K1 K1 Cl1 150.1(2) 49_655 41_545 ?
O1 K1 Cl1 118.3(5) 33_554 41_545 ?
O1 K1 Cl1 67.3(3) . 41_545 ?
O1 K1 Cl1 88.1(4) 41_545 41_545 ?
O1 K1 Cl1 71.2(3) 81 41_545 ?
O1 K1 Cl1 100.3(4) 89 41_545 ?
O1 K1 Cl1 121.8(4) 49_655 41_545 ?
Cl1B K1 Cl1 39.4(4) 36_554 41_545 ?
Cl1B K1 Cl1 55.9(4) 4 41_545 ?
K1 K1 Cl1 150.1(2) 49_655 33_554 ?
O1 K1 Cl1 88.1(4) 33_554 33_554 ?
O1 K1 Cl1 118.3(5) . 33_554 ?
O1 K1 Cl1 67.3(3) 41_545 33_554 ?
O1 K1 Cl1 100.3(4) 81 33_554 ?
O1 K1 Cl1 121.8(4) 89 33_554 ?
O1 K1 Cl1 71.2(3) 49_655 33_554 ?
Cl1B K1 Cl1 55.9(4) 44_545 33_554 ?
Cl1B K1 Cl1 39.4(4) 4 33_554 ?
Cl1 K1 Cl1 51.2(4) 41_545 33_554 ?
C2 O1 C1 112.9(3) 89 . ?
C2 O1 K1 115.2(3) 89 . ?
C1 O1 K1 116.4(2) . . ?
C2 O1 K1 110.7(3) 89 49_655 ?
C1 O1 K1 112.9(3) . 49_655 ?
O1 C1 C2 108.0(3) . . ?
O1 C2 C1 107.9(3) 81 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.066


