#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003455.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_7003455
loop_
_publ_author_name
'Macdonald, Charles L. B.'
'Gorden, John D.'
'Voigt, Andreas'
'Filipponi, Silvia'
'Cowley, Alan H.'
_publ_section_title
;
 Group 13 decamethylmetallocenium cations
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1161
_journal_page_last               1176
_journal_paper_doi               10.1039/b716220k
_journal_year                    2008
_chemical_formula_sum            'C36 H45 Cl2 F5 Ga2'
_chemical_formula_weight         783.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 118.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.844(3)
_cell_length_b                   13.772(3)
_cell_length_c                   17.627(4)
_cell_measurement_reflns_used    18562
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.96
_cell_volume                     3609.1(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KAPPA-CCD'
_diffrn_measurement_method       'ω scans'
_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  0.1238
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18562
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+2.8391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                5002
_reflns_number_total             8235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716220k.txt
_cod_data_source_block           9
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3609.1(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003455
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'
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
C11 C 0.1991(3) 0.3970(3) 0.4917(3) 0.0419(11) Uani 1 1 d . . .
C12 C 0.2650(3) 0.3244(3) 0.4952(3) 0.0463(11) Uani 1 1 d . . .
C13 C 0.2814(3) 0.2606(3) 0.5596(3) 0.0496(12) Uani 1 1 d . . .
C14 C 0.2223(3) 0.2838(3) 0.5960(3) 0.0499(12) Uani 1 1 d . . .
C15 C 0.1718(3) 0.3629(3) 0.5557(3) 0.0499(12) Uani 1 1 d . . .
C21 C 0.4075(3) 0.4977(3) 0.6760(2) 0.0317(9) Uani 1 1 d . . .
C22 C 0.4783(3) 0.4411(3) 0.6655(3) 0.0390(10) Uani 1 1 d . . .
C23 C 0.5024(3) 0.3629(3) 0.7179(2) 0.0386(10) Uani 1 1 d . . .
C24 C 0.4489(3) 0.3617(3) 0.7639(2) 0.0358(9) Uani 1 1 d . . .
C25 C 0.3950(3) 0.4396(3) 0.7415(2) 0.0336(9) Uani 1 1 d . . .
C31 C 0.1307(3) 0.7702(3) 0.3783(2) 0.0324(9) Uani 1 1 d . . .
C32 C 0.1114(3) 0.8520(3) 0.4219(2) 0.0359(9) Uani 1 1 d . . .
C33 C 0.1502(3) 0.9334(3) 0.4108(3) 0.0518(13) Uani 1 1 d . . .
C34 C 0.1913(3) 0.9103(4) 0.3573(3) 0.0564(14) Uani 1 1 d . . .
C35 C 0.1784(3) 0.8149(4) 0.3344(3) 0.0461(12) Uani 1 1 d . . .
C41 C 0.3432(3) 0.8200(3) 0.5483(2) 0.0297(8) Uani 1 1 d . . .
C42 C 0.3485(3) 0.8735(3) 0.6167(2) 0.0353(9) Uani 1 1 d . . .
C43 C 0.4163(3) 0.9392(3) 0.6619(2) 0.0402(10) Uani 1 1 d . . .
C44 C 0.4829(3) 0.9523(3) 0.6389(3) 0.0452(11) Uani 1 1 d . . .
C45 C 0.4809(3) 0.9005(3) 0.5713(3) 0.0434(11) Uani 1 1 d . . .
C46 C 0.4121(3) 0.8371(3) 0.5279(2) 0.0350(9) Uani 1 1 d . . .
C111 C 0.1278(4) 0.4363(4) 0.4055(3) 0.0658(16) Uani 1 1 d . . .
H11A H 0.0930 0.4871 0.4154 0.099 Uiso 1 1 calc R . .
H11B H 0.0875 0.3835 0.3721 0.099 Uiso 1 1 calc R . .
H11C H 0.1571 0.4636 0.3737 0.099 Uiso 1 1 calc R . .
C121 C 0.3079(4) 0.3232(4) 0.4367(3) 0.0768(18) Uani 1 1 d . . .
H12A H 0.2986 0.3862 0.4079 0.115 Uiso 1 1 calc R . .
H12B H 0.2804 0.2719 0.3936 0.115 Uiso 1 1 calc R . .
H12C H 0.3725 0.3108 0.4708 0.115 Uiso 1 1 calc R . .
C131 C 0.3487(4) 0.1799(3) 0.5901(3) 0.0693(16) Uani 1 1 d . . .
H13A H 0.3182 0.1184 0.5875 0.104 Uiso 1 1 calc R . .
H13B H 0.3943 0.1926 0.6495 0.104 Uiso 1 1 calc R . .
H13C H 0.3776 0.1759 0.5533 0.104 Uiso 1 1 calc R . .
C141 C 0.2200(4) 0.2271(4) 0.6681(4) 0.0809(18) Uani 1 1 d . . .
H14A H 0.2776 0.2343 0.7204 0.121 Uiso 1 1 calc R . .
H14B H 0.2094 0.1583 0.6522 0.121 Uiso 1 1 calc R . .
H14C H 0.1715 0.2518 0.6786 0.121 Uiso 1 1 calc R . .
C151 C 0.0968(4) 0.4068(4) 0.5668(4) 0.0724(16) Uani 1 1 d . . .
H15A H 0.0391 0.3889 0.5180 0.109 Uiso 1 1 calc R . .
H15B H 0.1030 0.4777 0.5696 0.109 Uiso 1 1 calc R . .
H15C H 0.0992 0.3827 0.6202 0.109 Uiso 1 1 calc R . .
C211 C 0.4344(3) 0.6035(3) 0.7020(3) 0.0416(10) Uani 1 1 d . . .
H21A H 0.4425 0.6366 0.6569 0.062 Uiso 1 1 calc R . .
H21B H 0.4909 0.6055 0.7560 0.062 Uiso 1 1 calc R . .
H21C H 0.3871 0.6362 0.7098 0.062 Uiso 1 1 calc R . .
C221 C 0.5199(4) 0.4755(5) 0.6119(3) 0.0737(17) Uani 1 1 d . . .
H22A H 0.5364 0.5441 0.6242 0.111 Uiso 1 1 calc R . .
H22B H 0.4768 0.4679 0.5509 0.111 Uiso 1 1 calc R . .
H22C H 0.5740 0.4371 0.6254 0.111 Uiso 1 1 calc R . .
C231 C 0.5728(3) 0.2883(4) 0.7308(3) 0.0590(13) Uani 1 1 d . . .
H23A H 0.5448 0.2239 0.7159 0.088 Uiso 1 1 calc R . .
H23B H 0.6193 0.2886 0.7911 0.088 Uiso 1 1 calc R . .
H23C H 0.6000 0.3037 0.6939 0.088 Uiso 1 1 calc R . .
C241 C 0.4591(4) 0.2841(3) 0.8286(3) 0.0579(13) Uani 1 1 d . . .
H24A H 0.5186 0.2895 0.8789 0.087 Uiso 1 1 calc R . .
H24B H 0.4529 0.2198 0.8025 0.087 Uiso 1 1 calc R . .
H24C H 0.4125 0.2925 0.8465 0.087 Uiso 1 1 calc R . .
C251 C 0.3322(3) 0.4711(3) 0.7758(3) 0.0493(12) Uani 1 1 d . . .
H25A H 0.2710 0.4769 0.7282 0.074 Uiso 1 1 calc R . .
H25B H 0.3517 0.5340 0.8046 0.074 Uiso 1 1 calc R . .
H25C H 0.3330 0.4227 0.8170 0.074 Uiso 1 1 calc R . .
C311 C 0.0631(3) 0.6899(3) 0.3361(3) 0.0473(11) Uani 1 1 d . . .
H31A H 0.0462 0.6622 0.3777 0.071 Uiso 1 1 calc R . .
H31B H 0.0898 0.6391 0.3163 0.071 Uiso 1 1 calc R . .
H31C H 0.0096 0.7161 0.2870 0.071 Uiso 1 1 calc R . .
C321 C 0.0542(3) 0.8436(4) 0.4650(3) 0.0573(13) Uani 1 1 d . . .
H32A H 0.0652 0.7809 0.4946 0.086 Uiso 1 1 calc R . .
H32B H -0.0093 0.8481 0.4220 0.086 Uiso 1 1 calc R . .
H32C H 0.0688 0.8962 0.5070 0.086 Uiso 1 1 calc R . .
C331 C 0.1490(5) 1.0318(4) 0.4470(4) 0.095(2) Uani 1 1 d . . .
H33A H 0.1816 1.0781 0.4297 0.142 Uiso 1 1 calc R . .
H33B H 0.1780 1.0279 0.5099 0.142 Uiso 1 1 calc R . .
H33C H 0.0866 1.0534 0.4252 0.142 Uiso 1 1 calc R . .
C341 C 0.2412(4) 0.9842(5) 0.3321(5) 0.110(3) Uani 1 1 d . . .
H34A H 0.2899 1.0129 0.3841 0.165 Uiso 1 1 calc R . .
H34B H 0.1995 1.0354 0.2974 0.165 Uiso 1 1 calc R . .
H34C H 0.2666 0.9523 0.2987 0.165 Uiso 1 1 calc R . .
C351 C 0.2011(4) 0.7604(5) 0.2737(3) 0.084(2) Uani 1 1 d . . .
H35A H 0.1469 0.7531 0.2182 0.126 Uiso 1 1 calc R . .
H35B H 0.2244 0.6960 0.2975 0.126 Uiso 1 1 calc R . .
H35C H 0.2468 0.7962 0.2657 0.126 Uiso 1 1 calc R . .
F42 F 0.28442(17) 0.86236(18) 0.64135(15) 0.0486(6) Uani 1 1 d . . .
F43 F 0.4188(2) 0.98861(17) 0.72871(15) 0.0575(7) Uani 1 1 d . . .
F44 F 0.54989(19) 1.0154(2) 0.68250(18) 0.0679(8) Uani 1 1 d . . .
F45 F 0.54625(18) 0.9135(2) 0.54890(18) 0.0644(8) Uani 1 1 d . . .
F46 F 0.41188(18) 0.78863(19) 0.46058(16) 0.0515(7) Uani 1 1 d . . .
Cl1 Cl 0.20778(6) 0.63840(7) 0.57432(6) 0.0337(2) Uani 1 1 d . . .
Cl2 Cl 0.31157(7) 0.59175(7) 0.46054(6) 0.0353(2) Uani 1 1 d . . .
Ga1 Ga 0.29227(3) 0.49203(3) 0.56673(3) 0.03090(12) Uani 1 1 d . . .
Ga2 Ga 0.24345(3) 0.72925(3) 0.48266(3) 0.02983(12) Uani 1 1 d . . .
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'
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'
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
C12 C11 C15 104.5(3) . . ?
C12 C11 C111 120.5(4) . . ?
C15 C11 C111 119.3(4) . . ?
C12 C11 Ga1 94.3(3) . . ?
C15 C11 Ga1 97.6(3) . . ?
C111 C11 Ga1 115.6(3) . . ?
C13 C12 C11 109.1(4) . . ?
C13 C12 C121 126.0(5) . . ?
C11 C12 C121 124.8(4) . . ?
C12 C13 C14 108.4(4) . . ?
C12 C13 C131 127.2(5) . . ?
C14 C13 C131 124.5(5) . . ?
C15 C14 C13 109.6(4) . . ?
C15 C14 C141 126.8(5) . . ?
C13 C14 C141 123.6(5) . . ?
C14 C15 C11 108.1(4) . . ?
C14 C15 C151 128.0(5) . . ?
C11 C15 C151 123.8(4) . . ?
C25 C21 C22 103.0(3) . . ?
C25 C21 C211 113.9(3) . . ?
C22 C21 C211 112.9(3) . . ?
C25 C21 Ga1 107.4(3) . . ?
C22 C21 Ga1 109.2(2) . . ?
C211 C21 Ga1 110.1(3) . . ?
C23 C22 C221 127.3(4) . . ?
C23 C22 C21 109.2(3) . . ?
C221 C22 C21 123.2(4) . . ?
C22 C23 C24 108.7(4) . . ?
C22 C23 C231 127.7(4) . . ?
C24 C23 C231 123.6(4) . . ?
C25 C24 C23 109.6(3) . . ?
C25 C24 C241 127.5(4) . . ?
C23 C24 C241 122.8(4) . . ?
C24 C25 C21 109.4(3) . . ?
C24 C25 C251 128.2(4) . . ?
C21 C25 C251 122.4(3) . . ?
C32 C31 C35 105.0(4) . . ?
C32 C31 C311 121.0(4) . . ?
C35 C31 C311 120.9(4) . . ?
C32 C31 Ga2 94.7(2) . . ?
C35 C31 Ga2 94.7(2) . . ?
C311 C31 Ga2 114.6(3) . . ?
C33 C32 C31 108.3(4) . . ?
C33 C32 C321 127.6(4) . . ?
C31 C32 C321 123.9(4) . . ?
C32 C33 C34 108.9(4) . . ?
C32 C33 C331 125.4(5) . . ?
C34 C33 C331 125.7(5) . . ?
C35 C34 C33 110.3(4) . . ?
C35 C34 C341 126.6(6) . . ?
C33 C34 C341 123.1(6) . . ?
C34 C35 C31 107.2(4) . . ?
C34 C35 C351 129.5(5) . . ?
C31 C35 C351 123.2(5) . . ?
C42 C41 C46 114.7(4) . . ?
C42 C41 Ga2 122.6(3) . . ?
C46 C41 Ga2 122.7(3) . . ?
F42 C42 C43 117.3(4) . . ?
F42 C42 C41 119.2(4) . . ?
C43 C42 C41 123.5(4) . . ?
F43 C43 C44 119.9(4) . . ?
F43 C43 C42 121.0(4) . . ?
C44 C43 C42 119.1(4) . . ?
F44 C44 C43 120.0(4) . . ?
F44 C44 C45 120.2(4) . . ?
C43 C44 C45 119.8(4) . . ?
F45 C45 C46 121.1(4) . . ?
F45 C45 C44 119.7(4) . . ?
C46 C45 C44 119.2(4) . . ?
F46 C46 C45 117.3(4) . . ?
F46 C46 C41 118.9(3) . . ?
C45 C46 C41 123.8(4) . . ?
C11 C111 H11A 109.5 . . ?
C11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C31 C311 H31A 109.5 . . ?
C31 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C31 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
Ga2 Cl1 Ga1 93.25(4) . . ?
Ga2 Cl2 Ga1 94.26(4) . . ?
C21 Ga1 C11 140.55(16) . . ?
C21 Ga1 Cl2 107.23(11) . . ?
C11 Ga1 Cl2 101.90(13) . . ?
C21 Ga1 Cl1 103.69(11) . . ?
C11 Ga1 Cl1 105.90(13) . . ?
Cl2 Ga1 Cl1 82.72(4) . . ?
C41 Ga2 C31 122.54(15) . . ?
C41 Ga2 Cl1 111.01(11) . . ?
C31 Ga2 Cl1 110.12(12) . . ?
C41 Ga2 Cl2 105.15(11) . . ?
C31 Ga2 Cl2 113.70(12) . . ?
Cl1 Ga2 Cl2 89.28(4) . . ?
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
C11 C12 1.473(6) . ?
C11 C15 1.480(6) . ?
C11 C111 1.527(6) . ?
C11 Ga1 1.993(4) . ?
C12 C13 1.357(6) . ?
C12 C121 1.512(7) . ?
C13 C14 1.451(7) . ?
C13 C131 1.495(6) . ?
C14 C15 1.359(6) . ?
C14 C141 1.508(7) . ?
C15 C151 1.495(7) . ?
C21 C25 1.498(5) . ?
C21 C22 1.507(5) . ?
C21 C211 1.532(5) . ?
C21 Ga1 1.992(4) . ?
C22 C23 1.350(6) . ?
C22 C221 1.495(6) . ?
C23 C24 1.469(6) . ?
C23 C231 1.503(6) . ?
C24 C25 1.339(5) . ?
C24 C241 1.514(6) . ?
C25 C251 1.509(6) . ?
C31 C32 1.483(6) . ?
C31 C35 1.487(6) . ?
C31 C311 1.508(6) . ?
C31 Ga2 2.006(4) . ?
C32 C33 1.359(6) . ?
C32 C321 1.486(6) . ?
C33 C34 1.443(7) . ?
C33 C331 1.502(7) . ?
C34 C35 1.362(7) . ?
C34 C341 1.514(7) . ?
C35 C351 1.496(7) . ?
C41 C42 1.379(5) . ?
C41 C46 1.389(5) . ?
C41 Ga2 1.974(4) . ?
C42 F42 1.349(5) . ?
C42 C43 1.379(6) . ?
C43 F43 1.344(5) . ?
C43 C44 1.372(6) . ?
C44 F44 1.343(5) . ?
C44 C45 1.375(6) . ?
C45 F45 1.345(5) . ?
C45 C46 1.363(6) . ?
C46 F46 1.359(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
Cl1 Ga2 2.3345(10) . ?
Cl1 Ga1 2.5071(11) . ?
Cl2 Ga2 2.3399(11) . ?
Cl2 Ga1 2.4632(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C11 C12 C13 -5.5(5) . . . . ?
C111 C11 C12 C13 -143.2(4) . . . . ?
Ga1 C11 C12 C13 93.6(3) . . . . ?
C15 C11 C12 C121 175.4(4) . . . . ?
C111 C11 C12 C121 37.7(6) . . . . ?
Ga1 C11 C12 C121 -85.5(4) . . . . ?
C11 C12 C13 C14 4.5(5) . . . . ?
C121 C12 C13 C14 -176.4(4) . . . . ?
C11 C12 C13 C131 -175.0(4) . . . . ?
C121 C12 C13 C131 4.1(7) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C131 C13 C14 C15 177.9(4) . . . . ?
C12 C13 C14 C141 178.8(5) . . . . ?
C131 C13 C14 C141 -1.7(7) . . . . ?
C13 C14 C15 C11 -1.9(5) . . . . ?
C141 C14 C15 C11 177.7(5) . . . . ?
C13 C14 C15 C151 174.1(5) . . . . ?
C141 C14 C15 C151 -6.3(8) . . . . ?
C12 C11 C15 C14 4.4(5) . . . . ?
C111 C11 C15 C14 142.7(4) . . . . ?
Ga1 C11 C15 C14 -92.1(3) . . . . ?
C12 C11 C15 C151 -171.8(4) . . . . ?
C111 C11 C15 C151 -33.5(6) . . . . ?
Ga1 C11 C15 C151 91.6(5) . . . . ?
C25 C21 C22 C23 -0.3(4) . . . . ?
C211 C21 C22 C23 123.0(4) . . . . ?
Ga1 C21 C22 C23 -114.2(3) . . . . ?
C25 C21 C22 C221 -174.2(4) . . . . ?
C211 C21 C22 C221 -50.9(5) . . . . ?
Ga1 C21 C22 C221 71.9(5) . . . . ?
C221 C22 C23 C24 174.8(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C221 C22 C23 C231 -4.2(8) . . . . ?
C21 C22 C23 C231 -177.8(4) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C231 C23 C24 C25 177.2(4) . . . . ?
C22 C23 C24 C241 -179.6(4) . . . . ?
C231 C23 C24 C241 -0.5(6) . . . . ?
C23 C24 C25 C21 1.6(4) . . . . ?
C241 C24 C25 C21 179.2(4) . . . . ?
C23 C24 C25 C251 -176.5(4) . . . . ?
C241 C24 C25 C251 1.1(7) . . . . ?
C22 C21 C25 C24 -0.8(4) . . . . ?
C211 C21 C25 C24 -123.5(4) . . . . ?
Ga1 C21 C25 C24 114.4(3) . . . . ?
C22 C21 C25 C251 177.4(4) . . . . ?
C211 C21 C25 C251 54.7(5) . . . . ?
Ga1 C21 C25 C251 -67.4(4) . . . . ?
C35 C31 C32 C33 -4.6(4) . . . . ?
C311 C31 C32 C33 -146.0(4) . . . . ?
Ga2 C31 C32 C33 91.6(3) . . . . ?
C35 C31 C32 C321 172.0(4) . . . . ?
C311 C31 C32 C321 30.6(6) . . . . ?
Ga2 C31 C32 C321 -91.8(4) . . . . ?
C31 C32 C33 C34 2.9(5) . . . . ?
C321 C32 C33 C34 -173.6(4) . . . . ?
C31 C32 C33 C331 -178.1(4) . . . . ?
C321 C32 C33 C331 5.4(7) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C331 C33 C34 C35 -178.8(4) . . . . ?
C32 C33 C34 C341 -179.6(4) . . . . ?
C331 C33 C34 C341 1.4(7) . . . . ?
C33 C34 C35 C31 -3.1(5) . . . . ?
C341 C34 C35 C31 176.7(4) . . . . ?
C33 C34 C35 C351 173.8(4) . . . . ?
C341 C34 C35 C351 -6.3(8) . . . . ?
C32 C31 C35 C34 4.7(4) . . . . ?
C311 C31 C35 C34 146.1(4) . . . . ?
Ga2 C31 C35 C34 -91.5(3) . . . . ?
C32 C31 C35 C351 -172.5(4) . . . . ?
C311 C31 C35 C351 -31.1(6) . . . . ?
Ga2 C31 C35 C351 91.3(4) . . . . ?
C46 C41 C42 F42 179.8(3) . . . . ?
Ga2 C41 C42 F42 1.5(5) . . . . ?
C46 C41 C42 C43 0.1(6) . . . . ?
Ga2 C41 C42 C43 -178.2(3) . . . . ?
F42 C42 C43 F43 1.1(5) . . . . ?
C41 C42 C43 F43 -179.2(4) . . . . ?
F42 C42 C43 C44 179.7(4) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
F43 C43 C44 F44 -0.9(6) . . . . ?
C42 C43 C44 F44 -179.6(4) . . . . ?
F43 C43 C44 C45 179.0(4) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
F44 C44 C45 F45 -0.1(6) . . . . ?
C43 C44 C45 F45 180.0(4) . . . . ?
F44 C44 C45 C46 -179.8(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
F45 C45 C46 F46 -0.8(6) . . . . ?
C44 C45 C46 F46 178.9(4) . . . . ?
F45 C45 C46 C41 179.5(4) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C42 C41 C46 F46 -179.1(3) . . . . ?
Ga2 C41 C46 F46 -0.8(5) . . . . ?
C42 C41 C46 C45 0.6(6) . . . . ?
Ga2 C41 C46 C45 178.9(3) . . . . ?
C25 C21 Ga1 C11 -46.0(4) . . . . ?
C22 C21 Ga1 C11 65.0(4) . . . . ?
C211 C21 Ga1 C11 -170.5(3) . . . . ?
C25 C21 Ga1 Cl2 178.2(2) . . . . ?
C22 C21 Ga1 Cl2 -70.8(3) . . . . ?
C211 C21 Ga1 Cl2 53.7(3) . . . . ?
C25 C21 Ga1 Cl1 91.7(2) . . . . ?
C22 C21 Ga1 Cl1 -157.3(2) . . . . ?
C211 C21 Ga1 Cl1 -32.8(3) . . . . ?
C12 C11 Ga1 C21 -45.4(4) . . . . ?
C15 C11 Ga1 C21 59.9(4) . . . . ?
C111 C11 Ga1 C21 -172.3(3) . . . . ?
C12 C11 Ga1 Cl2 91.7(2) . . . . ?
C15 C11 Ga1 Cl2 -163.0(2) . . . . ?
C111 C11 Ga1 Cl2 -35.3(4) . . . . ?
C12 C11 Ga1 Cl1 177.4(2) . . . . ?
C15 C11 Ga1 Cl1 -77.3(3) . . . . ?
C111 C11 Ga1 Cl1 50.5(4) . . . . ?
Ga2 Cl2 Ga1 C21 -97.04(12) . . . . ?
Ga2 Cl2 Ga1 C11 109.89(14) . . . . ?
Ga2 Cl2 Ga1 Cl1 5.10(4) . . . . ?
Ga2 Cl1 Ga1 C21 100.94(12) . . . . ?
Ga2 Cl1 Ga1 C11 -105.45(13) . . . . ?
Ga2 Cl1 Ga1 Cl2 -5.10(4) . . . . ?
C42 C41 Ga2 C31 90.5(3) . . . . ?
C46 C41 Ga2 C31 -87.7(4) . . . . ?
C42 C41 Ga2 Cl1 -42.6(3) . . . . ?
C46 C41 Ga2 Cl1 139.3(3) . . . . ?
C42 C41 Ga2 Cl2 -137.7(3) . . . . ?
C46 C41 Ga2 Cl2 44.1(3) . . . . ?
C32 C31 Ga2 C41 -53.8(3) . . . . ?
C35 C31 Ga2 C41 51.7(3) . . . . ?
C311 C31 Ga2 C41 178.9(3) . . . . ?
C32 C31 Ga2 Cl1 79.5(2) . . . . ?
C35 C31 Ga2 Cl1 -174.9(2) . . . . ?
C311 C31 Ga2 Cl1 -47.7(3) . . . . ?
C32 C31 Ga2 Cl2 177.9(2) . . . . ?
C35 C31 Ga2 Cl2 -76.5(3) . . . . ?
C311 C31 Ga2 Cl2 50.7(3) . . . . ?
Ga1 Cl1 Ga2 C41 -100.65(12) . . . . ?
Ga1 Cl1 Ga2 C31 120.38(12) . . . . ?
Ga1 Cl1 Ga2 Cl2 5.33(4) . . . . ?
Ga1 Cl2 Ga2 C41 106.16(11) . . . . ?
Ga1 Cl2 Ga2 C31 -117.16(13) . . . . ?
Ga1 Cl2 Ga2 Cl1 -5.43(4) . . . . ?
