#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079834
loop_
_publ_author_name
'Armstrong, David R.'
'Brammer, Elanor'
'Cadenbach, Thomas'
'Hevia, Eva'
'Kennedy, Alan R.'
_publ_section_title
;
 Co-complexation Syntheses, Structural Characterization, and DFT Studies
 of a Novel Series of Polymeric Alkali-Metal Tetraorganogallates
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              480
_journal_paper_doi               10.1021/om3009469
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         C28H56GaKSi4
_chemical_formula_sum            'C28 H56 Ga K Si4'
_chemical_formula_weight         613.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.103(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7469(5)
_cell_length_b                   17.2476(11)
_cell_length_c                   19.5632(10)
_cell_measurement_reflns_used    6565
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.5345
_cell_measurement_theta_min      3.0727
_cell_volume                     3625.5(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20523
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                5460
_reflns_number_total             7039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009469_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4079834
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'
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
Ga1 Ga -0.22150(4) 0.14271(4) -0.30217(3) 0.02190(18) Uani 1 1 d .
K1 K -0.07962(14) 0.30935(9) -0.10858(8) 0.0383(4) Uani 1 1 d .
Si1 Si -0.27976(18) 0.12571(12) -0.13486(9) 0.0320(4) Uani 1 1 d .
Si2 Si -0.08222(15) -0.00613(10) -0.37397(8) 0.0239(4) Uani 1 1 d .
Si3 Si -0.52548(15) 0.14031(10) -0.34209(9) 0.0252(4) Uani 1 1 d .
Si4 Si -0.07255(15) 0.29721(10) -0.37187(8) 0.0236(4) Uani 1 1 d .
C1 C -0.2166(6) 0.1875(4) -0.2039(3) 0.0263(14) Uani 1 1 d .
H1A H -0.1290 0.1999 -0.1918 0.032 Uiso 1 1 calc R
H1B H -0.2634 0.2370 -0.2043 0.032 Uiso 1 1 calc R
C2 C -0.2312(7) 0.1597(4) -0.0463(3) 0.0374(18) Uani 1 1 d .
H2A H -0.1402 0.1618 -0.0428 0.056 Uiso 1 1 calc R
H2B H -0.2628 0.1235 -0.0122 0.056 Uiso 1 1 calc R
H2C H -0.2655 0.2115 -0.0382 0.056 Uiso 1 1 calc R
C3 C -0.2296(8) 0.0236(4) -0.1424(3) 0.048(2) Uani 1 1 d .
H3A H -0.2597 0.0024 -0.1862 0.072 Uiso 1 1 calc R
H3B H -0.2641 -0.0067 -0.1048 0.072 Uiso 1 1 calc R
H3C H -0.1386 0.0209 -0.1402 0.072 Uiso 1 1 calc R
C4 C -0.4547(7) 0.1256(5) -0.1357(4) 0.050(2) Uani 1 1 d .
H4A H -0.4859 0.0992 -0.1769 0.075 Uiso 1 1 calc R
H4B H -0.4852 0.1792 -0.1355 0.075 Uiso 1 1 calc R
H4C H -0.4843 0.0985 -0.0951 0.075 Uiso 1 1 calc R
C5 C -0.0742(5) 0.0684(3) -0.3072(3) 0.0212(14) Uani 1 1 d .
H5A H 0.0020 0.0995 -0.3140 0.025 Uiso 1 1 calc R
H5B H -0.0649 0.0420 -0.2624 0.025 Uiso 1 1 calc R
C6 C 0.0690(6) -0.0567(4) -0.3893(4) 0.0382(17) Uani 1 1 d .
H6A H 0.1006 -0.0791 -0.3463 0.057 Uiso 1 1 calc R
H6B H 0.1295 -0.0194 -0.4066 0.057 Uiso 1 1 calc R
H6C H 0.0559 -0.0981 -0.4230 0.057 Uiso 1 1 calc R
C7 C -0.1950(6) -0.0834(4) -0.3498(4) 0.0382(17) Uani 1 1 d .
H7A H -0.2792 -0.0617 -0.3493 0.057 Uiso 1 1 calc R
H7B H -0.1728 -0.1034 -0.3042 0.057 Uiso 1 1 calc R
H7C H -0.1920 -0.1257 -0.3831 0.057 Uiso 1 1 calc R
C8 C -0.1332(6) 0.0372(4) -0.4585(3) 0.0363(17) Uani 1 1 d .
H8A H -0.2188 0.0562 -0.4553 0.054 Uiso 1 1 calc R
H8B H -0.1293 -0.0025 -0.4942 0.054 Uiso 1 1 calc R
H8C H -0.0780 0.0803 -0.4699 0.054 Uiso 1 1 calc R
C9 C -0.3836(6) 0.0858(3) -0.3215(4) 0.0253(13) Uani 1 1 d .
H9A H -0.3691 0.0499 -0.3600 0.030 Uiso 1 1 calc R
H9B H -0.4009 0.0534 -0.2810 0.030 Uiso 1 1 calc R
C10 C -0.5347(7) 0.1630(5) -0.4377(4) 0.046(2) Uani 1 1 d .
H10A H -0.5320 0.1145 -0.4638 0.069 Uiso 1 1 calc R
H10B H -0.4642 0.1958 -0.4501 0.069 Uiso 1 1 calc R
H10C H -0.6127 0.1903 -0.4483 0.069 Uiso 1 1 calc R
C11 C -0.6707(6) 0.0837(4) -0.3226(4) 0.0414(18) Uani 1 1 d .
H11A H -0.6815 0.0816 -0.2730 0.062 Uiso 1 1 calc R
H11B H -0.6631 0.0309 -0.3406 0.062 Uiso 1 1 calc R
H11C H -0.7430 0.1092 -0.3441 0.062 Uiso 1 1 calc R
C12 C -0.5361(6) 0.2349(4) -0.2953(4) 0.0394(18) Uani 1 1 d .
H12A H -0.5260 0.2258 -0.2461 0.059 Uiso 1 1 calc R
H12B H -0.6175 0.2586 -0.3047 0.059 Uiso 1 1 calc R
H12C H -0.4702 0.2698 -0.3107 0.059 Uiso 1 1 calc R
C13 C -0.2071(6) 0.2314(4) -0.3711(3) 0.0277(15) Uani 1 1 d .
H13A H -0.2136 0.2078 -0.4171 0.033 Uiso 1 1 calc R
H13B H -0.2819 0.2642 -0.3658 0.033 Uiso 1 1 calc R
C14 C 0.0748(5) 0.2443(4) -0.3922(3) 0.0359(16) Uani 1 1 d .
H14A H 0.0943 0.2070 -0.3558 0.054 Uiso 1 1 calc R
H14B H 0.1432 0.2816 -0.3959 0.054 Uiso 1 1 calc R
H14C H 0.0638 0.2166 -0.4357 0.054 Uiso 1 1 calc R
C15 C -0.0517(6) 0.3460(4) -0.2861(3) 0.0350(17) Uani 1 1 d .
H15A H -0.0349 0.3068 -0.2509 0.053 Uiso 1 1 calc R
H15B H -0.1277 0.3744 -0.2751 0.053 Uiso 1 1 calc R
H15C H 0.0184 0.3823 -0.2878 0.053 Uiso 1 1 calc R
C16 C -0.0872(7) 0.3774(4) -0.4370(4) 0.0386(18) Uani 1 1 d .
H16A H -0.0920 0.3550 -0.4830 0.058 Uiso 1 1 calc R
H16B H -0.0145 0.4115 -0.4333 0.058 Uiso 1 1 calc R
H16C H -0.1628 0.4074 -0.4286 0.058 Uiso 1 1 calc R
C17 C 0.2240(7) 0.2837(5) -0.0757(4) 0.051(2) Uani 1 1 d .
H17A H 0.2690 0.3199 -0.0439 0.061 Uiso 1 1 calc R
C18 C 0.1762(7) 0.2161(5) -0.0511(4) 0.0445(19) Uani 1 1 d .
H18A H 0.1855 0.2038 -0.0013 0.053 Uiso 1 1 calc R
C19 C 0.1321(7) 0.1611(5) -0.0949(4) 0.049(2) Uani 1 1 d .
H19A H 0.1049 0.1099 -0.0764 0.059 Uiso 1 1 calc R
C20 C 0.1355(7) 0.1716(6) -0.1650(4) 0.054(2) Uani 1 1 d .
H20A H 0.1084 0.1292 -0.1967 0.064 Uiso 1 1 calc R
C21 C 0.1812(7) 0.2383(6) -0.1898(4) 0.056(2) Uani 1 1 d .
H21A H 0.1885 0.2450 -0.2403 0.068 Uiso 1 1 calc R
C22 C 0.2291(7) 0.2954(5) -0.1459(4) 0.055(2) Uani 1 1 d .
H22A H 0.2745 0.3411 -0.1647 0.066 Uiso 1 1 calc R
C23 C -0.2331(6) 0.4611(4) -0.0645(4) 0.0414(18) Uani 1 1 d .
H23A H -0.1931 0.4987 -0.0319 0.050 Uiso 1 1 calc R
C24 C -0.2342(7) 0.4782(5) -0.1340(4) 0.051(2) Uani 1 1 d .
H24A H -0.1880 0.5247 -0.1506 0.061 Uiso 1 1 calc R
C25 C -0.3124(7) 0.4398(5) -0.1775(4) 0.047(2) Uani 1 1 d .
H25A H -0.3119 0.4517 -0.2249 0.056 Uiso 1 1 calc R
C26 C -0.3921(8) 0.3841(5) -0.1541(4) 0.053(2) Uani 1 1 d .
H26A H -0.4457 0.3567 -0.1848 0.064 Uiso 1 1 calc R
C27 C -0.3924(7) 0.3689(5) -0.0847(4) 0.049(2) Uani 1 1 d .
H27A H -0.4490 0.3315 -0.0679 0.059 Uiso 1 1 calc R
C28 C -0.3138(7) 0.4060(5) -0.0392(4) 0.0446(19) Uani 1 1 d .
H28A H -0.3283 0.4025 0.0110 0.054 Uiso 1 1 calc R
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'
K K 0.2009 0.2494 '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'
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
C9 Ga1 C5 110.6(2) . .
C9 Ga1 C13 108.3(3) . .
C5 Ga1 C13 111.7(3) . .
C9 Ga1 C1 111.1(3) . .
C5 Ga1 C1 105.8(2) . .
C13 Ga1 C1 109.4(3) . .
C1 K1 C23 117.65(17) . .
C1 K1 C28 103.10(19) . .
C23 K1 C28 24.32(18) . .
C1 K1 C17 117.93(19) . .
C23 K1 C17 124.0(2) . .
C28 K1 C17 136.9(2) . .
C1 K1 C18 104.40(18) . .
C23 K1 C18 135.99(18) . .
C28 K1 C18 136.31(19) . .
C17 K1 C18 23.49(19) . .
C1 K1 C24 105.31(19) . .
C23 K1 C24 24.17(18) . .
C28 K1 C24 41.96(18) . .
C17 K1 C24 128.1(2) . .
C18 K1 C24 149.0(2) . .
C1 K1 C10 136.87(19) . 4
C23 K1 C10 71.7(2) . 4
C28 K1 C10 67.87(19) . 4
C17 K1 C10 73.13(18) . 4
C18 K1 C10 68.81(18) . 4
C24 K1 C10 94.8(2) . 4
C1 K1 C22 105.71(19) . .
C23 K1 C22 128.2(2) . .
C28 K1 C22 150.0(2) . .
C17 K1 C22 23.71(18) . .
C18 K1 C22 41.14(19) . .
C24 K1 C22 120.3(2) . .
C10 K1 C22 95.7(2) 4 .
C1 K1 C19 81.42(19) . .
C23 K1 C19 158.1(2) . .
C28 K1 C19 147.9(2) . .
C17 K1 C19 40.8(2) . .
C18 K1 C19 23.06(18) . .
C24 K1 C19 167.4(2) . .
C10 K1 C19 86.9(2) 4 .
C22 K1 C19 47.1(2) . .
C1 K1 C21 82.32(19) . .
C23 K1 C21 146.3(2) . .
C28 K1 C21 170.6(2) . .
C17 K1 C21 41.22(19) . .
C18 K1 C21 47.29(18) . .
C24 K1 C21 129.4(2) . .
C10 K1 C21 113.49(19) 4 .
C22 K1 C21 23.4(2) . .
C19 K1 C21 39.9(2) . .
C1 K1 C20 70.49(18) . .
C23 K1 C20 168.2(2) . .
C28 K1 C20 167.2(2) . .
C17 K1 C20 47.5(2) . .
C18 K1 C20 40.64(18) . .
C24 K1 C20 149.4(2) . .
C10 K1 C20 108.8(2) 4 .
C22 K1 C20 40.3(2) . .
C19 K1 C20 23.0(2) . .
C21 K1 C20 22.2(2) . .
C1 K1 Si1 28.55(11) . .
C23 K1 Si1 114.58(13) . .
C28 K1 Si1 92.39(15) . .
C17 K1 Si1 117.17(17) . .
C18 K1 Si1 95.87(15) . .
C24 K1 Si1 114.59(15) . .
C10 K1 Si1 108.32(15) 4 .
C22 K1 Si1 117.05(17) . .
C19 K1 Si1 76.44(15) . .
C21 K1 Si1 95.87(18) . .
C20 K1 Si1 76.77(17) . .
C3 Si1 C1 112.2(3) . .
C3 Si1 C4 107.0(4) . .
C1 Si1 C4 111.9(3) . .
C3 Si1 C2 107.0(3) . .
C1 Si1 C2 112.9(3) . .
C4 Si1 C2 105.4(3) . .
C3 Si1 K1 129.1(3) . .
C1 Si1 K1 54.24(19) . .
C4 Si1 K1 123.8(3) . .
C2 Si1 K1 58.7(2) . .
C5 Si2 C7 110.0(3) . .
C5 Si2 C6 114.3(3) . .
C7 Si2 C6 106.1(3) . .
C5 Si2 C8 110.9(3) . .
C7 Si2 C8 109.0(3) . .
C6 Si2 C8 106.4(3) . .
C9 Si3 C12 113.4(3) . .
C9 Si3 C11 112.3(3) . .
C12 Si3 C11 107.1(3) . .
C9 Si3 C10 110.3(3) . .
C12 Si3 C10 107.3(4) . .
C11 Si3 C10 106.0(3) . .
C13 Si4 C14 111.6(3) . .
C13 Si4 C16 113.8(3) . .
C14 Si4 C16 105.9(3) . .
C13 Si4 C15 110.4(3) . .
C14 Si4 C15 108.6(3) . .
C16 Si4 C15 106.3(3) . .
Si1 C1 Ga1 117.2(3) . .
Si1 C1 K1 97.2(2) . .
Ga1 C1 K1 143.1(3) . .
Si1 C1 H1A 108.0 . .
Ga1 C1 H1A 108.0 . .
K1 C1 H1A 44.3 . .
Si1 C1 H1B 108.0 . .
Ga1 C1 H1B 108.0 . .
K1 C1 H1B 70.3 . .
H1A C1 H1B 107.2 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 Ga1 116.7(3) . .
Si2 C5 H5A 108.1 . .
Ga1 C5 H5A 108.1 . .
Si2 C5 H5B 108.1 . .
Ga1 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 Ga1 120.1(3) . .
Si3 C9 H9A 107.3 . .
Ga1 C9 H9A 107.3 . .
Si3 C9 H9B 107.3 . .
Ga1 C9 H9B 107.3 . .
H9A C9 H9B 106.9 . .
Si3 C10 H10A 109.5 . .
Si3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si3 C11 H11A 109.5 . .
Si3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si3 C12 H12A 109.5 . .
Si3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si4 C13 Ga1 122.4(3) . .
Si4 C13 H13A 106.7 . .
Ga1 C13 H13A 106.7 . .
Si4 C13 H13B 106.7 . .
Ga1 C13 H13B 106.7 . .
H13A C13 H13B 106.6 . .
Si4 C14 H14A 109.5 . .
Si4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si4 C15 H15A 109.5 . .
Si4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si4 C16 H16A 109.5 . .
Si4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 119.7(8) . .
C18 C17 K1 79.0(5) . .
C22 C17 K1 81.2(4) . .
C18 C17 H17A 119.7 . .
C22 C17 H17A 119.7 . .
K1 C17 H17A 119.7 . .
C19 C18 C17 120.2(8) . .
C19 C18 K1 81.3(5) . .
C17 C18 K1 77.5(5) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
K1 C18 H18A 119.6 . .
C18 C19 C20 121.2(9) . .
C18 C19 K1 75.6(5) . .
C20 C19 K1 81.7(5) . .
C18 C19 H19A 119.2 . .
C20 C19 H19A 119.2 . .
K1 C19 H19A 119.2 . .
C21 C20 C19 119.1(8) . .
C21 C20 K1 77.4(5) . .
C19 C20 K1 75.4(4) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
K1 C20 H20A 120.4 . .
C20 C21 C22 120.9(8) . .
C20 C21 K1 80.4(5) . .
C22 C21 K1 76.2(4) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
K1 C21 H21A 119.4 . .
C17 C22 C21 118.9(9) . .
C17 C22 K1 75.1(4) . .
C21 C22 K1 80.4(5) . .
C17 C22 H22A 120.4 . .
C21 C22 H22A 120.4 . .
K1 C22 H22A 120.4 . .
C28 C23 C24 120.1(7) . .
C28 C23 K1 82.3(4) . .
C24 C23 K1 84.5(5) . .
C28 C23 H23A 118.8 . .
C24 C23 H23A 118.8 . .
K1 C23 H23A 118.8 . .
C25 C24 C23 120.2(8) . .
C25 C24 K1 88.2(5) . .
C23 C24 K1 71.3(4) . .
C25 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
K1 C24 H24A 119.5 . .
C24 C25 C26 121.1(7) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C25 C26 C27 118.3(7) . .
C25 C26 H26A 120.9 . .
C27 C26 H26A 120.9 . .
C28 C27 C26 122.3(8) . .
C28 C27 H27A 118.8 . .
C26 C27 H27A 118.8 . .
C27 C28 C23 118.0(7) . .
C27 C28 K1 87.9(4) . .
C23 C28 K1 73.4(4) . .
C27 C28 H28A 120.2 . .
C23 C28 H28A 120.2 . .
K1 C28 H28A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 C9 2.028(6) .
Ga1 C5 2.041(6) .
Ga1 C13 2.047(6) .
Ga1 C1 2.072(6) .
K1 C1 3.155(6) .
K1 C23 3.220(7) .
K1 C28 3.330(7) .
K1 C17 3.343(8) .
K1 C18 3.360(7) .
K1 C24 3.384(8) .
K1 C10 3.401(7) 4
K1 C22 3.419(8) .
K1 C19 3.429(8) .
K1 C21 3.472(7) .
K1 C20 3.507(8) .
K1 Si1 3.857(2) .
Si1 C3 1.849(8) .
Si1 C1 1.858(6) .
Si1 C4 1.880(7) .
Si1 C2 1.893(7) .
Si2 C5 1.834(6) .
Si2 C7 1.868(7) .
Si2 C6 1.874(6) .
Si2 C8 1.886(7) .
Si3 C9 1.829(6) .
Si3 C12 1.876(7) .
Si3 C11 1.886(7) .
Si3 C10 1.912(7) .
Si4 C13 1.839(7) .
Si4 C14 1.877(6) .
Si4 C16 1.886(7) .
Si4 C15 1.887(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.365(11) .
C17 C22 1.391(10) .
C17 H17A 1.0000 .
C18 C19 1.359(11) .
C18 H18A 1.0000 .
C19 C20 1.383(12) .
C19 H19A 1.0000 .
C20 C21 1.345(12) .
C20 H20A 1.0000 .
C21 C22 1.398(12) .
C21 H21A 1.0000 .
C22 H22A 1.0000 .
C23 C28 1.384(10) .
C23 C24 1.392(10) .
C23 H23A 1.0000 .
C24 C25 1.357(11) .
C24 H24A 1.0000 .
C25 C26 1.371(11) .
C25 H25A 0.9500 .
C26 C27 1.383(11) .
C26 H26A 0.9500 .
C27 C28 1.374(11) .
C27 H27A 0.9500 .
C28 H28A 1.0000 .
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
C1 K1 Si1 C3 90.8(4) .
C23 K1 Si1 C3 -166.0(3) .
C28 K1 Si1 C3 -155.7(3) .
C17 K1 Si1 C3 -8.3(3) .
C18 K1 Si1 C3 -18.7(3) .
C24 K1 Si1 C3 167.3(3) .
C10 K1 Si1 C3 -88.3(3) 4
C22 K1 Si1 C3 18.4(3) .
C19 K1 Si1 C3 -6.2(3) .
C21 K1 Si1 C3 28.9(3) .
C20 K1 Si1 C3 17.4(3) .
C23 K1 Si1 C1 103.1(3) .
C28 K1 Si1 C1 113.4(3) .
C17 K1 Si1 C1 -99.1(3) .
C18 K1 Si1 C1 -109.5(3) .
C24 K1 Si1 C1 76.5(3) .
C10 K1 Si1 C1 -179.1(3) 4
C22 K1 Si1 C1 -72.4(3) .
C19 K1 Si1 C1 -97.0(3) .
C21 K1 Si1 C1 -62.0(3) .
C20 K1 Si1 C1 -73.4(3) .
C1 K1 Si1 C4 -94.1(4) .
C23 K1 Si1 C4 9.1(3) .
C28 K1 Si1 C4 19.4(3) .
C17 K1 Si1 C4 166.8(3) .
C18 K1 Si1 C4 156.4(3) .
C24 K1 Si1 C4 -17.6(3) .
C10 K1 Si1 C4 86.8(3) 4
C22 K1 Si1 C4 -166.5(3) .
C19 K1 Si1 C4 168.9(3) .
C21 K1 Si1 C4 -156.0(3) .
C20 K1 Si1 C4 -167.4(3) .
C1 K1 Si1 C2 177.8(4) .
C23 K1 Si1 C2 -79.1(3) .
C28 K1 Si1 C2 -68.8(3) .
C17 K1 Si1 C2 78.7(3) .
C18 K1 Si1 C2 68.3(3) .
C24 K1 Si1 C2 -105.7(3) .
C10 K1 Si1 C2 -1.3(3) 4
C22 K1 Si1 C2 105.4(3) .
C19 K1 Si1 C2 80.8(3) .
C21 K1 Si1 C2 115.8(3) .
C20 K1 Si1 C2 104.4(3) .
C3 Si1 C1 Ga1 43.3(4) .
C4 Si1 C1 Ga1 -77.0(4) .
C2 Si1 C1 Ga1 164.3(3) .
K1 Si1 C1 Ga1 166.3(4) .
C3 Si1 C1 K1 -123.0(3) .
C4 Si1 C1 K1 116.7(3) .
C2 Si1 C1 K1 -2.0(3) .
C9 Ga1 C1 Si1 40.6(4) .
C5 Ga1 C1 Si1 -79.5(4) .
C13 Ga1 C1 Si1 160.0(3) .
C9 Ga1 C1 K1 -162.5(4) .
C5 Ga1 C1 K1 77.5(5) .
C13 Ga1 C1 K1 -43.0(5) .
C23 K1 C1 Si1 -91.1(3) .
C28 K1 C1 Si1 -70.2(3) .
C17 K1 C1 Si1 96.1(3) .
C18 K1 C1 Si1 75.5(3) .
C24 K1 C1 Si1 -113.5(3) .
C10 K1 C1 Si1 1.2(4) 4
C22 K1 C1 Si1 118.1(3) .
C19 K1 C1 Si1 77.4(3) .
C21 K1 C1 Si1 117.6(3) .
C20 K1 C1 Si1 98.2(3) .
C23 K1 C1 Ga1 109.4(5) .
C28 K1 C1 Ga1 130.3(5) .
C17 K1 C1 Ga1 -63.3(5) .
C18 K1 C1 Ga1 -84.0(5) .
C24 K1 C1 Ga1 87.0(5) .
C10 K1 C1 Ga1 -158.2(4) 4
C22 K1 C1 Ga1 -41.3(5) .
C19 K1 C1 Ga1 -82.1(5) .
C21 K1 C1 Ga1 -41.8(5) .
C20 K1 C1 Ga1 -61.2(5) .
Si1 K1 C1 Ga1 -159.5(7) .
C7 Si2 C5 Ga1 -74.5(4) .
C6 Si2 C5 Ga1 166.3(3) .
C8 Si2 C5 Ga1 46.1(4) .
C9 Ga1 C5 Si2 38.1(4) .
C13 Ga1 C5 Si2 -82.5(4) .
C1 Ga1 C5 Si2 158.5(3) .
C12 Si3 C9 Ga1 -34.8(5) .
C11 Si3 C9 Ga1 -156.4(4) .
C10 Si3 C9 Ga1 85.6(5) .
C5 Ga1 C9 Si3 -164.4(4) .
C13 Ga1 C9 Si3 -41.7(5) .
C1 Ga1 C9 Si3 78.4(4) .
C14 Si4 C13 Ga1 63.8(4) .
C16 Si4 C13 Ga1 -176.5(3) .
C15 Si4 C13 Ga1 -57.1(5) .
C9 Ga1 C13 Si4 -179.5(3) .
C5 Ga1 C13 Si4 -57.5(4) .
C1 Ga1 C13 Si4 59.3(4) .
C1 K1 C17 C18 -59.1(5) .
C23 K1 C17 C18 128.7(4) .
C28 K1 C17 C18 101.3(5) .
C24 K1 C17 C18 158.3(4) .
C10 K1 C17 C18 75.5(5) 4
C22 K1 C17 C18 -122.7(8) .
C19 K1 C17 C18 -29.9(4) .
C21 K1 C17 C18 -92.5(5) .
C20 K1 C17 C18 -61.8(5) .
Si1 K1 C17 C18 -26.8(5) .
C1 K1 C17 C22 63.6(6) .
C23 K1 C17 C22 -108.6(5) .
C28 K1 C17 C22 -136.0(5) .
C18 K1 C17 C22 122.7(8) .
C24 K1 C17 C22 -79.0(6) .
C10 K1 C17 C22 -161.8(6) 4
C19 K1 C17 C22 92.8(6) .
C21 K1 C17 C22 30.2(5) .
C20 K1 C17 C22 60.9(5) .
Si1 K1 C17 C22 95.9(5) .
C22 C17 C18 C19 -1.0(11) .
K1 C17 C18 C19 72.1(7) .
C22 C17 C18 K1 -73.1(7) .
C1 K1 C18 C19 4.8(5) .
C23 K1 C18 C19 167.6(5) .
C28 K1 C18 C19 132.2(5) .
C17 K1 C18 C19 -123.7(7) .
C24 K1 C18 C19 -158.2(5) .
C10 K1 C18 C19 139.9(5) 4
C22 K1 C18 C19 -92.7(6) .
C21 K1 C18 C19 -60.1(5) .
C20 K1 C18 C19 -29.3(5) .
Si1 K1 C18 C19 32.5(5) .
C1 K1 C18 C17 128.5(4) .
C23 K1 C18 C17 -68.7(5) .
C28 K1 C18 C17 -104.1(5) .
C24 K1 C18 C17 -34.5(6) .
C10 K1 C18 C17 -96.4(5) 4
C22 K1 C18 C17 31.0(4) .
C19 K1 C18 C17 123.7(7) .
C21 K1 C18 C17 63.6(5) .
C20 K1 C18 C17 94.4(6) .
Si1 K1 C18 C17 156.2(4) .
C17 C18 C19 C20 0.7(11) .
K1 C18 C19 C20 70.7(7) .
C17 C18 C19 K1 -70.0(7) .
C1 K1 C19 C18 -175.3(5) .
C23 K1 C19 C18 -23.5(9) .
C28 K1 C19 C18 -74.3(6) .
C17 K1 C19 C18 30.5(5) .
C24 K1 C19 C18 61.4(11) .
C10 K1 C19 C18 -37.0(5) 4
C22 K1 C19 C18 63.8(5) .
C21 K1 C19 C18 96.4(6) .
C20 K1 C19 C18 125.3(8) .
Si1 K1 C19 C18 -146.6(5) .
C1 K1 C19 C20 59.4(5) .
C23 K1 C19 C20 -148.8(6) .
C28 K1 C19 C20 160.4(5) .
C17 K1 C19 C20 -94.8(6) .
C18 K1 C19 C20 -125.3(8) .
C24 K1 C19 C20 -63.9(12) .
C10 K1 C19 C20 -162.3(5) 4
C22 K1 C19 C20 -61.6(5) .
C21 K1 C19 C20 -28.9(5) .
Si1 K1 C19 C20 88.1(5) .
C18 C19 C20 C21 -1.3(12) .
K1 C19 C20 C21 66.2(7) .
C18 C19 C20 K1 -67.5(7) .
C1 K1 C20 C21 119.5(5) .
C23 K1 C20 C21 -15.8(13) .
C28 K1 C20 C21 -178.9(8) .
C17 K1 C20 C21 -63.0(5) .
C18 K1 C20 C21 -95.6(6) .
C24 K1 C20 C21 32.3(7) .
C10 K1 C20 C21 -106.3(5) 4
C22 K1 C20 C21 -30.1(5) .
C19 K1 C20 C21 -125.0(8) .
Si1 K1 C20 C21 148.6(5) .
C1 K1 C20 C19 -115.5(6) .
C23 K1 C20 C19 109.3(11) .
C28 K1 C20 C19 -53.9(11) .
C17 K1 C20 C19 62.0(5) .
C18 K1 C20 C19 29.4(5) .
C24 K1 C20 C19 157.3(5) .
C10 K1 C20 C19 18.7(6) 4
C22 K1 C20 C19 94.9(6) .
C21 K1 C20 C19 125.0(8) .
Si1 K1 C20 C19 -86.4(5) .
C19 C20 C21 C22 2.3(11) .
K1 C20 C21 C22 67.4(7) .
C19 C20 C21 K1 -65.1(7) .
C1 K1 C21 C20 -55.9(5) .
C23 K1 C21 C20 174.2(5) .
C28 K1 C21 C20 178.5(11) .
C17 K1 C21 C20 94.7(6) .
C18 K1 C21 C20 61.9(5) .
C24 K1 C21 C20 -159.4(5) .
C10 K1 C21 C20 82.2(5) 4
C22 K1 C21 C20 125.3(8) .
C19 K1 C21 C20 29.9(5) .
Si1 K1 C21 C20 -30.7(5) .
C1 K1 C21 C22 178.8(6) .
C23 K1 C21 C22 48.9(7) .
C28 K1 C21 C22 53.2(14) .
C17 K1 C21 C22 -30.6(5) .
C18 K1 C21 C22 -63.4(5) .
C24 K1 C21 C22 75.3(6) .
C10 K1 C21 C22 -43.1(6) 4
C19 K1 C21 C22 -95.4(6) .
C20 K1 C21 C22 -125.3(8) .
Si1 K1 C21 C22 -156.0(5) .
C18 C17 C22 C21 2.0(11) .
K1 C17 C22 C21 -69.9(7) .
C18 C17 C22 K1 71.9(7) .
C20 C21 C22 C17 -2.6(11) .
K1 C21 C22 C17 67.0(6) .
C20 C21 C22 K1 -69.6(7) .
C1 K1 C22 C17 -124.7(5) .
C23 K1 C22 C17 88.7(6) .
C28 K1 C22 C17 71.8(7) .
C18 K1 C22 C17 -30.7(5) .
C24 K1 C22 C17 116.5(5) .
C10 K1 C22 C17 17.5(6) 4
C19 K1 C22 C17 -62.9(5) .
C21 K1 C22 C17 -123.5(8) .
C20 K1 C22 C17 -95.0(6) .
Si1 K1 C22 C17 -96.5(5) .
C1 K1 C22 C21 -1.2(6) .
C23 K1 C22 C21 -147.8(5) .
C28 K1 C22 C21 -164.7(5) .
C17 K1 C22 C21 123.5(8) .
C18 K1 C22 C21 92.8(6) .
C24 K1 C22 C21 -120.0(5) .
C10 K1 C22 C21 141.0(5) 4
C19 K1 C22 C21 60.6(5) .
C20 K1 C22 C21 28.5(5) .
Si1 K1 C22 C21 27.0(6) .
C1 K1 C23 C28 57.5(5) .
C17 K1 C23 C28 -130.3(4) .
C18 K1 C23 C28 -103.7(5) .
C24 K1 C23 C28 121.4(7) .
C10 K1 C23 C28 -76.5(5) 4
C22 K1 C23 C28 -159.3(4) .
C19 K1 C23 C28 -90.7(7) .
C21 K1 C23 C28 178.3(4) .
C20 K1 C23 C28 -171.0(9) .
Si1 K1 C23 C28 25.8(5) .
C1 K1 C23 C24 -63.9(5) .
C28 K1 C23 C24 -121.4(7) .
C17 K1 C23 C24 108.3(5) .
C18 K1 C23 C24 134.9(5) .
C10 K1 C23 C24 162.1(5) 4
C22 K1 C23 C24 79.3(5) .
C19 K1 C23 C24 147.9(6) .
C21 K1 C23 C24 56.9(6) .
C20 K1 C23 C24 67.6(11) .
Si1 K1 C23 C24 -95.6(5) .
C28 C23 C24 C25 -1.4(12) .
K1 C23 C24 C25 76.4(7) .
C28 C23 C24 K1 -77.8(7) .
C1 K1 C24 C25 1.6(5) .
C23 K1 C24 C25 -122.8(7) .
C28 K1 C24 C25 -91.1(5) .
C17 K1 C24 C25 147.8(4) .
C18 K1 C24 C25 164.5(4) .
C10 K1 C24 C25 -139.9(5) 4
C22 K1 C24 C25 120.6(5) .
C19 K1 C24 C25 122.6(9) .
C21 K1 C24 C25 94.2(5) .
C20 K1 C24 C25 79.0(6) .
Si1 K1 C24 C25 -27.2(5) .
C1 K1 C24 C23 124.4(5) .
C28 K1 C24 C23 31.7(4) .
C17 K1 C24 C23 -89.4(5) .
C18 K1 C24 C23 -72.7(6) .
C10 K1 C24 C23 -17.1(5) 4
C22 K1 C24 C23 -116.6(5) .
C19 K1 C24 C23 -114.6(9) .
C21 K1 C24 C23 -143.0(4) .
C20 K1 C24 C23 -158.1(5) .
Si1 K1 C24 C23 95.6(5) .
C23 C24 C25 C26 0.4(12) .
K1 C24 C25 C26 67.5(7) .
C24 C25 C26 C27 1.2(12) .
C25 C26 C27 C28 -1.8(12) .
C26 C27 C28 C23 0.8(11) .
C26 C27 C28 K1 -69.1(8) .
C24 C23 C28 C27 0.8(11) .
K1 C23 C28 C27 -78.3(6) .
C24 C23 C28 K1 79.1(7) .
C1 K1 C28 C27 -9.8(5) .
C23 K1 C28 C27 120.1(7) .
C17 K1 C28 C27 -172.1(4) .
C18 K1 C28 C27 -137.6(5) .
C24 K1 C28 C27 88.6(5) .
C10 K1 C28 C27 -145.4(5) 4
C22 K1 C28 C27 153.9(5) .
C19 K1 C28 C27 -104.5(6) .
C21 K1 C28 C27 114.4(12) .
C20 K1 C28 C27 -68.2(11) .
Si1 K1 C28 C27 -36.6(5) .
C1 K1 C28 C23 -129.9(5) .
C17 K1 C28 C23 67.8(5) .
C18 K1 C28 C23 102.2(5) .
C24 K1 C28 C23 -31.5(4) .
C10 K1 C28 C23 94.5(5) 4
C22 K1 C28 C23 33.8(7) .
C19 K1 C28 C23 135.3(5) .
C21 K1 C28 C23 -5.7(15) .
C20 K1 C28 C23 171.7(8) .
Si1 K1 C28 C23 -156.7(5) .
