#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003457.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_7003457
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            'C26 H30 F5 Ga'
_chemical_formula_weight         507.22
_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                 95.3840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7661(2)
_cell_length_b                   16.3514(4)
_cell_length_c                   15.2095(4)
_cell_measurement_reflns_used    33064
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.96
_cell_volume                     2418.08(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'SHELXTL-Plus, XCIF, Siemens, 1994'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33064
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+2.2683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4219
_reflns_number_total             5518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716220k.txt
_cod_data_source_block           11
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003457
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
Ga Ga 0.74741(2) 0.292378(15) 0.560730(16) 0.02678(8) Uani 1 1 d . . .
F2 F 1.01568(13) 0.18678(9) 0.56774(10) 0.0422(4) Uani 1 1 d . A .
F3 F 1.09108(19) 0.06526(10) 0.46351(13) 0.0694(6) Uani 1 1 d . . .
F4 F 0.9129(3) 0.00956(11) 0.32830(13) 0.0889(7) Uani 1 1 d . A .
F5 F 0.6604(2) 0.07872(12) 0.29675(11) 0.0797(6) Uani 1 1 d . . .
F6 F 0.58776(15) 0.20405(10) 0.39702(10) 0.0506(4) Uani 1 1 d . A .
C11 C 0.5767(4) 0.2726(3) 0.6408(3) 0.0273(7) Uiso 0.677(4) 1 d P A 1
C12 C 0.7092(7) 0.2641(3) 0.6966(4) 0.0270(12) Uani 0.677(4) 1 d P A 1
C13 C 0.7420(6) 0.1793(4) 0.6954(4) 0.0311(12) Uani 0.677(4) 1 d P A 1
C14 C 0.6347(9) 0.1340(5) 0.6419(6) 0.0392(18) Uani 0.677(4) 1 d P A 1
C15 C 0.5296(11) 0.1926(4) 0.6091(7) 0.0279(13) Uani 0.677(4) 1 d P A 1
C111 C 0.4801(5) 0.3456(3) 0.6487(4) 0.0444(12) Uani 0.677(4) 1 d P A 1
H11A H 0.4215 0.3355 0.6965 0.067 Uiso 0.677(4) 1 calc PR A 1
H11B H 0.4223 0.3527 0.5930 0.067 Uiso 0.677(4) 1 calc PR A 1
H11C H 0.5346 0.3952 0.6617 0.067 Uiso 0.677(4) 1 calc PR A 1
C121 C 0.7708(5) 0.3256(3) 0.7639(3) 0.0485(12) Uani 0.677(4) 1 d P A 1
H12A H 0.7374 0.3144 0.8215 0.073 Uiso 0.677(4) 1 calc PR A 1
H12B H 0.7435 0.3810 0.7449 0.073 Uiso 0.677(4) 1 calc PR A 1
H12C H 0.8713 0.3212 0.7688 0.073 Uiso 0.677(4) 1 calc PR A 1
C131 C 0.8677(5) 0.1421(4) 0.7433(3) 0.0622(16) Uani 0.677(4) 1 d P A 1
H13A H 0.9384 0.1843 0.7548 0.093 Uiso 0.677(4) 1 calc PR A 1
H13B H 0.9026 0.0987 0.7070 0.093 Uiso 0.677(4) 1 calc PR A 1
H13C H 0.8443 0.1190 0.7994 0.093 Uiso 0.677(4) 1 calc PR A 1
C141 C 0.6372(6) 0.0480(3) 0.6222(4) 0.0618(15) Uani 0.677(4) 1 d P A 1
H14A H 0.5478 0.0237 0.6311 0.093 Uiso 0.677(4) 1 calc PR A 1
H14B H 0.7091 0.0213 0.6615 0.093 Uiso 0.677(4) 1 calc PR A 1
H14C H 0.6566 0.0403 0.5607 0.093 Uiso 0.677(4) 1 calc PR A 1
C151 C 0.4036(7) 0.1758(4) 0.5546(4) 0.0585(18) Uani 0.677(4) 1 d P A 1
H15A H 0.4126 0.1239 0.5233 0.088 Uiso 0.677(4) 1 calc PR A 1
H15B H 0.3855 0.2200 0.5116 0.088 Uiso 0.677(4) 1 calc PR A 1
H15C H 0.3273 0.1719 0.5919 0.088 Uiso 0.677(4) 1 calc PR A 1
C41 C 0.6030(10) 0.2778(6) 0.6531(6) 0.0273(7) Uiso 0.323(4) 1 d P A 2
C42 C 0.7247(17) 0.2346(9) 0.6959(11) 0.0270(12) Uani 0.323(4) 1 d P A 2
C43 C 0.7169(16) 0.1546(10) 0.6740(8) 0.0311(12) Uani 0.323(4) 1 d P A 2
C44 C 0.602(3) 0.1481(14) 0.6266(16) 0.0392(18) Uani 0.323(4) 1 d P A 2
C45 C 0.541(3) 0.2150(11) 0.6107(18) 0.0279(13) Uani 0.323(4) 1 d P A 2
C411 C 0.5333(11) 0.3504(8) 0.6802(8) 0.0444(12) Uani 0.323(4) 1 d P A 2
H41A H 0.4687 0.3354 0.7230 0.067 Uiso 0.323(4) 1 calc PR A 2
H41B H 0.4829 0.3758 0.6285 0.067 Uiso 0.323(4) 1 calc PR A 2
H41C H 0.6011 0.3892 0.7074 0.067 Uiso 0.323(4) 1 calc PR A 2
C421 C 0.8235(11) 0.2788(7) 0.7626(6) 0.0485(12) Uani 0.323(4) 1 d P A 2
H42A H 0.7965 0.2693 0.8222 0.073 Uiso 0.323(4) 1 calc PR A 2
H42B H 0.8209 0.3376 0.7500 0.073 Uiso 0.323(4) 1 calc PR A 2
H42C H 0.9170 0.2582 0.7588 0.073 Uiso 0.323(4) 1 calc PR A 2
C431 C 0.8290(11) 0.0927(8) 0.7060(7) 0.0622(16) Uani 0.323(4) 1 d P A 2
H43A H 0.9165 0.1214 0.7195 0.093 Uiso 0.323(4) 1 calc PR A 2
H43B H 0.8387 0.0520 0.6597 0.093 Uiso 0.323(4) 1 calc PR A 2
H43C H 0.8031 0.0652 0.7593 0.093 Uiso 0.323(4) 1 calc PR A 2
C441 C 0.5617(14) 0.0533(7) 0.5832(9) 0.0618(15) Uani 0.323(4) 1 d P A 2
H44A H 0.5749 0.0121 0.6300 0.093 Uiso 0.323(4) 1 calc PR A 2
H44B H 0.6218 0.0409 0.5369 0.093 Uiso 0.323(4) 1 calc PR A 2
H44C H 0.4656 0.0528 0.5580 0.093 Uiso 0.323(4) 1 calc PR A 2
C451 C 0.3908(16) 0.2187(8) 0.5538(11) 0.0585(18) Uani 0.323(4) 1 d P A 2
H45A H 0.3810 0.1718 0.5135 0.088 Uiso 0.323(4) 1 calc PR A 2
H45B H 0.3830 0.2695 0.5197 0.088 Uiso 0.323(4) 1 calc PR A 2
H45C H 0.3183 0.2168 0.5941 0.088 Uiso 0.323(4) 1 calc PR A 2
C21 C 0.8158(2) 0.40559(14) 0.52861(15) 0.0327(5) Uani 1 1 d . A .
C22 C 0.9570(2) 0.37879(15) 0.51726(16) 0.0348(5) Uani 1 1 d . . .
C23 C 0.9607(2) 0.35420(14) 0.43134(16) 0.0336(5) Uani 1 1 d . A .
C24 C 0.8292(3) 0.36787(14) 0.38361(15) 0.0351(5) Uani 1 1 d . . .
C25 C 0.7419(3) 0.40050(14) 0.44006(16) 0.0357(5) Uani 1 1 d . A .
C211 C 0.7897(3) 0.47581(16) 0.59050(19) 0.0487(7) Uani 1 1 d . . .
H21A H 0.8419 0.4667 0.6479 0.073 Uiso 1 1 calc R A .
H21B H 0.6914 0.4786 0.5983 0.073 Uiso 1 1 calc R . .
H21C H 0.8191 0.5273 0.5652 0.073 Uiso 1 1 calc R . .
C221 C 1.0724(3) 0.38186(19) 0.58929(19) 0.0508(7) Uani 1 1 d . A .
H22A H 1.0408 0.3601 0.6439 0.076 Uiso 1 1 calc R . .
H22B H 1.1025 0.4386 0.5987 0.076 Uiso 1 1 calc R . .
H22C H 1.1495 0.3488 0.5724 0.076 Uiso 1 1 calc R . .
C231 C 1.0778(3) 0.31432(16) 0.39029(19) 0.0455(7) Uani 1 1 d . . .
H23A H 1.1016 0.3471 0.3399 0.068 Uiso 1 1 calc R A .
H23B H 1.0504 0.2593 0.3700 0.068 Uiso 1 1 calc R . .
H23C H 1.1577 0.3106 0.4341 0.068 Uiso 1 1 calc R . .
C241 C 0.7951(3) 0.34682(18) 0.28812(17) 0.0518(7) Uani 1 1 d . A .
H24A H 0.7964 0.2873 0.2809 0.078 Uiso 1 1 calc R . .
H24B H 0.8632 0.3716 0.2529 0.078 Uiso 1 1 calc R . .
H24C H 0.7034 0.3678 0.2682 0.078 Uiso 1 1 calc R . .
C251 C 0.5973(3) 0.4302(2) 0.4180(2) 0.0585(8) Uani 1 1 d . . .
H25A H 0.5872 0.4847 0.4435 0.088 Uiso 1 1 calc R A .
H25B H 0.5330 0.3923 0.4424 0.088 Uiso 1 1 calc R . .
H25C H 0.5774 0.4331 0.3537 0.088 Uiso 1 1 calc R . .
C31 C 0.7980(2) 0.19909(13) 0.48675(14) 0.0270(5) Uani 1 1 d . A .
C32 C 0.9248(2) 0.16143(14) 0.50073(15) 0.0325(5) Uani 1 1 d . . .
C33 C 0.9650(3) 0.09888(15) 0.44830(19) 0.0453(7) Uani 1 1 d . A .
C34 C 0.8755(4) 0.07116(16) 0.37984(19) 0.0538(8) Uani 1 1 d . . .
C35 C 0.7484(3) 0.10622(17) 0.36377(17) 0.0496(7) Uani 1 1 d . A .
C36 C 0.7126(3) 0.16940(15) 0.41702(15) 0.0362(5) 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'
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
C31 Ga C21 117.14(9) . . ?
C31 Ga C41 120.8(3) . . ?
C21 Ga C41 121.3(3) . . ?
C31 Ga C11 116.55(14) . . ?
C21 Ga C11 123.56(14) . . ?
C41 Ga C11 8.1(3) . . ?
C31 Ga C12 116.59(13) . . ?
C21 Ga C12 120.46(15) . . ?
C41 Ga C12 32.4(3) . . ?
C11 Ga C12 39.8(2) . . ?
C31 Ga C42 104.0(4) . . ?
C21 Ga C42 130.5(4) . . ?
C41 Ga C42 39.1(5) . . ?
C11 Ga C42 45.1(4) . . ?
C12 Ga C42 12.7(4) . . ?
C15 C11 C12 109.7(6) . . ?
C15 C11 C111 123.3(6) . . ?
C12 C11 C111 122.5(4) . . ?
C15 C11 Ga 100.6(5) . . ?
C12 C11 Ga 70.3(3) . . ?
C111 C11 Ga 115.9(3) . . ?
C13 C12 C11 105.6(5) . . ?
C13 C12 C121 125.3(5) . . ?
C11 C12 C121 126.3(4) . . ?
C13 C12 Ga 97.8(4) . . ?
C11 C12 Ga 69.9(3) . . ?
C121 C12 Ga 113.9(3) . . ?
C12 C13 C14 110.5(5) . . ?
C12 C13 C131 124.4(5) . . ?
C14 C13 C131 125.2(5) . . ?
C141 C14 C15 126.6(9) . . ?
C141 C14 C13 125.7(5) . . ?
C15 C14 C13 107.6(7) . . ?
C151 C15 C11 126.0(8) . . ?
C151 C15 C14 127.3(7) . . ?
C11 C15 C14 106.7(8) . . ?
C45 C41 C411 124.5(15) . . ?
C45 C41 C42 98.9(15) . . ?
C411 C41 C42 130.2(10) . . ?
C45 C41 Ga 93.9(12) . . ?
C411 C41 Ga 117.5(8) . . ?
C42 C41 Ga 77.7(7) . . ?
C43 C42 C41 109.2(13) . . ?
C43 C42 C421 130.2(13) . . ?
C41 C42 C421 120.1(11) . . ?
C43 C42 Ga 100.7(10) . . ?
C41 C42 Ga 63.2(7) . . ?
C421 C42 Ga 107.1(9) . . ?
C44 C43 C42 104.2(15) . . ?
C44 C43 C431 133.2(14) . . ?
C42 C43 C431 122.5(13) . . ?
C45 C44 C43 114(2) . . ?
C45 C44 C441 129(2) . . ?
C43 C44 C441 116.5(14) . . ?
C44 C45 C41 113(2) . . ?
C44 C45 C451 121.1(19) . . ?
C41 C45 C451 125.1(18) . . ?
C41 C411 H41A 109.5 . . ?
C41 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C41 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C43 C431 H43A 109.5 . . ?
C43 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C43 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C44 C441 H44A 109.5 . . ?
C44 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C44 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C45 C451 H45A 109.5 . . ?
C45 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
C45 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C25 C21 C22 105.13(19) . . ?
C25 C21 C211 120.9(2) . . ?
C22 C21 C211 120.7(2) . . ?
C25 C21 Ga 91.38(15) . . ?
C22 C21 Ga 95.12(15) . . ?
C211 C21 Ga 117.28(16) . . ?
C23 C22 C21 107.9(2) . . ?
C23 C22 C221 128.5(2) . . ?
C21 C22 C221 123.6(2) . . ?
C22 C23 C24 109.6(2) . . ?
C22 C23 C231 127.8(2) . . ?
C24 C23 C231 122.6(2) . . ?
C25 C24 C23 108.9(2) . . ?
C25 C24 C241 126.9(2) . . ?
C23 C24 C241 124.2(2) . . ?
C24 C25 C21 108.3(2) . . ?
C24 C25 C251 127.7(2) . . ?
C21 C25 C251 123.9(2) . . ?
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 . . ?
C36 C31 C32 115.6(2) . . ?
C36 C31 Ga 122.90(17) . . ?
C32 C31 Ga 121.51(17) . . ?
F2 C32 C33 117.5(2) . . ?
F2 C32 C31 119.7(2) . . ?
C33 C32 C31 122.9(2) . . ?
F3 C33 C34 120.1(2) . . ?
F3 C33 C32 120.6(3) . . ?
C34 C33 C32 119.3(2) . . ?
F4 C34 C35 120.0(3) . . ?
F4 C34 C33 120.0(3) . . ?
C35 C34 C33 120.0(2) . . ?
F5 C35 C34 119.9(3) . . ?
F5 C35 C36 121.1(3) . . ?
C34 C35 C36 119.0(3) . . ?
F6 C36 C31 119.6(2) . . ?
F6 C36 C35 117.0(2) . . ?
C31 C36 C35 123.3(3) . . ?
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
Ga C31 1.985(2) . ?
Ga C21 2.043(2) . ?
Ga C41 2.095(10) . ?
Ga C11 2.179(5) . ?
Ga C12 2.184(6) . ?
Ga C42 2.293(16) . ?
F2 C32 1.352(3) . ?
F3 C33 1.348(3) . ?
F4 C34 1.348(3) . ?
F5 C35 1.347(3) . ?
F6 C36 1.353(3) . ?
C11 C15 1.454(7) . ?
C11 C12 1.486(8) . ?
C11 C111 1.534(7) . ?
C12 C13 1.424(7) . ?
C12 C121 1.518(7) . ?
C13 C14 1.466(13) . ?
C13 C131 1.496(7) . ?
C14 C141 1.439(11) . ?
C14 C15 1.457(12) . ?
C15 C151 1.444(12) . ?
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 . ?
C41 C45 1.33(2) . ?
C41 C411 1.448(16) . ?
C41 C42 1.480(18) . ?
C42 C43 1.350(18) . ?
C42 C421 1.517(19) . ?
C43 C44 1.28(3) . ?
C43 C431 1.536(19) . ?
C44 C45 1.26(3) . ?
C44 C441 1.71(3) . ?
C45 C451 1.63(3) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C21 C25 1.470(3) . ?
C21 C22 1.472(3) . ?
C21 C211 1.521(3) . ?
C22 C23 1.371(3) . ?
C22 C221 1.497(4) . ?
C23 C24 1.432(4) . ?
C23 C231 1.502(3) . ?
C24 C25 1.374(3) . ?
C24 C241 1.499(3) . ?
C25 C251 1.501(4) . ?
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 . ?
C31 C36 1.375(3) . ?
C31 C32 1.381(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.368(4) . ?
C35 C36 1.378(4) . ?
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
C31 Ga C11 C15 -6.8(5) . . . . ?
C21 Ga C11 C15 153.8(5) . . . . ?
C41 Ga C11 C15 -130(3) . . . . ?
C12 Ga C11 C15 -107.3(6) . . . . ?
C42 Ga C11 C15 -90.1(7) . . . . ?
C31 Ga C11 C12 100.5(3) . . . . ?
C21 Ga C11 C12 -98.9(3) . . . . ?
C41 Ga C11 C12 -23(3) . . . . ?
C42 Ga C11 C12 17.2(6) . . . . ?
C31 Ga C11 C111 -142.1(3) . . . . ?
C21 Ga C11 C111 18.5(4) . . . . ?
C41 Ga C11 C111 95(3) . . . . ?
C12 Ga C11 C111 117.4(4) . . . . ?
C42 Ga C11 C111 134.6(6) . . . . ?
C15 C11 C12 C13 1.8(7) . . . . ?
C111 C11 C12 C13 158.5(5) . . . . ?
Ga C11 C12 C13 -92.7(4) . . . . ?
C15 C11 C12 C121 -160.0(6) . . . . ?
C111 C11 C12 C121 -3.3(8) . . . . ?
Ga C11 C12 C121 105.5(5) . . . . ?
C15 C11 C12 Ga 94.5(5) . . . . ?
C111 C11 C12 Ga -108.8(4) . . . . ?
C31 Ga C12 C13 3.4(4) . . . . ?
C21 Ga C12 C13 -149.0(3) . . . . ?
C41 Ga C12 C13 109.6(7) . . . . ?
C11 Ga C12 C13 103.8(5) . . . . ?
C42 Ga C12 C13 -4(2) . . . . ?
C31 Ga C12 C11 -100.4(3) . . . . ?
C21 Ga C12 C11 107.2(3) . . . . ?
C41 Ga C12 C11 5.8(7) . . . . ?
C42 Ga C12 C11 -108(3) . . . . ?
C31 Ga C12 C121 137.8(3) . . . . ?
C21 Ga C12 C121 -14.6(4) . . . . ?
C41 Ga C12 C121 -116.0(7) . . . . ?
C11 Ga C12 C121 -121.9(4) . . . . ?
C42 Ga C12 C121 130(3) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C121 C12 C13 C14 161.4(6) . . . . ?
Ga C12 C13 C14 -71.9(6) . . . . ?
C11 C12 C13 C131 -179.9(5) . . . . ?
C121 C12 C13 C131 -17.9(9) . . . . ?
Ga C12 C13 C131 108.9(5) . . . . ?
C12 C13 C14 C141 176.5(7) . . . . ?
C131 C13 C14 C141 -4.3(11) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C131 C13 C14 C15 178.5(6) . . . . ?
C12 C11 C15 C151 178.6(8) . . . . ?
C111 C11 C15 C151 22.1(12) . . . . ?
Ga C11 C15 C151 -108.7(8) . . . . ?
C12 C11 C15 C14 -2.2(9) . . . . ?
C111 C11 C15 C14 -158.7(6) . . . . ?
Ga C11 C15 C14 70.5(7) . . . . ?
C141 C14 C15 C151 3.8(15) . . . . ?
C13 C14 C15 C151 -179.1(8) . . . . ?
C141 C14 C15 C11 -175.4(7) . . . . ?
C13 C14 C15 C11 1.8(9) . . . . ?
C31 Ga C41 C45 -24.9(14) . . . . ?
C21 Ga C41 C45 144.5(13) . . . . ?
C11 Ga C41 C45 36(3) . . . . ?
C12 Ga C41 C45 -116.9(14) . . . . ?
C42 Ga C41 C45 -98.3(15) . . . . ?
C31 Ga C41 C411 -157.5(6) . . . . ?
C21 Ga C41 C411 12.0(9) . . . . ?
C11 Ga C41 C411 -97(3) . . . . ?
C12 Ga C41 C411 110.6(10) . . . . ?
C42 Ga C41 C411 129.2(11) . . . . ?
C31 Ga C41 C42 73.4(7) . . . . ?
C21 Ga C41 C42 -117.2(7) . . . . ?
C11 Ga C41 C42 134(3) . . . . ?
C12 Ga C41 C42 -18.6(7) . . . . ?
C45 C41 C42 C43 -0.5(17) . . . . ?
C411 C41 C42 C43 151.7(13) . . . . ?
Ga C41 C42 C43 -92.5(12) . . . . ?
C45 C41 C42 C421 -172.8(15) . . . . ?
C411 C41 C42 C421 -21(2) . . . . ?
Ga C41 C42 C421 95.1(12) . . . . ?
C45 C41 C42 Ga 92.1(12) . . . . ?
C411 C41 C42 Ga -115.7(12) . . . . ?
C31 Ga C42 C43 -15.7(11) . . . . ?
C21 Ga C42 C43 -161.9(8) . . . . ?
C41 Ga C42 C43 106.2(13) . . . . ?
C11 Ga C42 C43 98.0(12) . . . . ?
C12 Ga C42 C43 157(3) . . . . ?
C31 Ga C42 C41 -122.0(6) . . . . ?
C21 Ga C42 C41 91.8(7) . . . . ?
C11 Ga C42 C41 -8.3(6) . . . . ?
C12 Ga C42 C41 51(2) . . . . ?
C31 Ga C42 C421 122.5(8) . . . . ?
C21 Ga C42 C421 -23.7(11) . . . . ?
C41 Ga C42 C421 -115.6(11) . . . . ?
C11 Ga C42 C421 -123.8(10) . . . . ?
C12 Ga C42 C421 -64(2) . . . . ?
C41 C42 C43 C44 -2.5(19) . . . . ?
C421 C42 C43 C44 168.8(16) . . . . ?
Ga C42 C43 C44 -67.7(15) . . . . ?
C41 C42 C43 C431 178.7(11) . . . . ?
C421 C42 C43 C431 -10(2) . . . . ?
Ga C42 C43 C431 113.5(12) . . . . ?
C42 C43 C44 C45 5(3) . . . . ?
C431 C43 C44 C45 -176.4(18) . . . . ?
C42 C43 C44 C441 177.5(14) . . . . ?
C431 C43 C44 C441 -4(3) . . . . ?
C43 C44 C45 C41 -6(3) . . . . ?
C441 C44 C45 C41 -177.1(17) . . . . ?
C43 C44 C45 C451 -178.2(18) . . . . ?
C441 C44 C45 C451 10(4) . . . . ?
C411 C41 C45 C44 -150.9(18) . . . . ?
C42 C41 C45 C44 4(2) . . . . ?
Ga C41 C45 C44 82(2) . . . . ?
C411 C41 C45 C451 21(3) . . . . ?
C42 C41 C45 C451 175.6(19) . . . . ?
Ga C41 C45 C451 -106.3(19) . . . . ?
C31 Ga C21 C25 59.86(16) . . . . ?
C41 Ga C21 C25 -109.9(3) . . . . ?
C11 Ga C21 C25 -100.68(18) . . . . ?
C12 Ga C21 C25 -147.9(2) . . . . ?
C42 Ga C21 C25 -157.5(5) . . . . ?
C31 Ga C21 C22 -45.46(18) . . . . ?
C41 Ga C21 C22 144.7(3) . . . . ?
C11 Ga C21 C22 154.00(17) . . . . ?
C12 Ga C21 C22 106.8(2) . . . . ?
C42 Ga C21 C22 97.2(5) . . . . ?
C31 Ga C21 C211 -173.98(19) . . . . ?
C41 Ga C21 C211 16.2(4) . . . . ?
C11 Ga C21 C211 25.5(3) . . . . ?
C12 Ga C21 C211 -21.7(3) . . . . ?
C42 Ga C21 C211 -31.3(6) . . . . ?
C25 C21 C22 C23 -4.5(3) . . . . ?
C211 C21 C22 C23 -145.6(2) . . . . ?
Ga C21 C22 C23 88.37(18) . . . . ?
C25 C21 C22 C221 173.9(2) . . . . ?
C211 C21 C22 C221 32.8(4) . . . . ?
Ga C21 C22 C221 -93.2(2) . . . . ?
C21 C22 C23 C24 3.2(3) . . . . ?
C221 C22 C23 C24 -175.1(2) . . . . ?
C21 C22 C23 C231 -173.5(2) . . . . ?
C221 C22 C23 C231 8.2(4) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C231 C23 C24 C25 176.3(2) . . . . ?
C22 C23 C24 C241 -178.9(2) . . . . ?
C231 C23 C24 C241 -2.0(4) . . . . ?
C23 C24 C25 C21 -2.3(3) . . . . ?
C241 C24 C25 C21 176.0(2) . . . . ?
C23 C24 C25 C251 175.2(3) . . . . ?
C241 C24 C25 C251 -6.5(4) . . . . ?
C22 C21 C25 C24 4.1(3) . . . . ?
C211 C21 C25 C24 145.1(2) . . . . ?
Ga C21 C25 C24 -91.59(18) . . . . ?
C22 C21 C25 C251 -173.5(2) . . . . ?
C211 C21 C25 C251 -32.5(4) . . . . ?
Ga C21 C25 C251 90.8(3) . . . . ?
C21 Ga C31 C36 -95.9(2) . . . . ?
C41 Ga C31 C36 74.0(4) . . . . ?
C11 Ga C31 C36 66.1(2) . . . . ?
C12 Ga C31 C36 110.8(3) . . . . ?
C42 Ga C31 C36 112.5(5) . . . . ?
C21 Ga C31 C32 82.0(2) . . . . ?
C41 Ga C31 C32 -108.2(4) . . . . ?
C11 Ga C31 C32 -116.1(2) . . . . ?
C12 Ga C31 C32 -71.4(3) . . . . ?
C42 Ga C31 C32 -69.6(5) . . . . ?
C36 C31 C32 F2 179.8(2) . . . . ?
Ga C31 C32 F2 1.9(3) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
Ga C31 C32 C33 -177.24(18) . . . . ?
F2 C32 C33 F3 -0.6(3) . . . . ?
C31 C32 C33 F3 178.5(2) . . . . ?
F2 C32 C33 C34 179.7(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
F3 C33 C34 F4 0.8(4) . . . . ?
C32 C33 C34 F4 -179.5(2) . . . . ?
F3 C33 C34 C35 -179.0(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
F4 C34 C35 F5 0.5(4) . . . . ?
C33 C34 C35 F5 -179.7(2) . . . . ?
F4 C34 C35 C36 -179.6(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C32 C31 C36 F6 -178.3(2) . . . . ?
Ga C31 C36 F6 -0.4(3) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
Ga C31 C36 C35 178.1(2) . . . . ?
F5 C35 C36 F6 -2.2(4) . . . . ?
C34 C35 C36 F6 177.9(2) . . . . ?
F5 C35 C36 C31 179.3(2) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
