#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:53:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178539 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/45/4064570.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_4064570
loop_
_publ_author_name
'Uhl, Werner'
'Claesener, Michael'
'Kovert, Dirk'
'Hepp, Alexander'
'Würthwein, Ernst-Ulrich'
'Ghavtadze, Nugzar'
_publ_section_title
;
 A Unique Chlorine--Methyl Exchange Reaction upon Treatment of
 Dichloroorganogallium Compounds, RGaCl2, with the Bulky Alkyllithium
 Derivative LiC(SiMe3)3
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3075
_journal_paper_doi               10.1021/om200176y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C46 H98 Cl2 Ga2 Si8'
_chemical_formula_weight         1086.30
_chemical_melting_point          485
_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                 112.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2189(7)
_cell_length_b                   9.1162(4)
_cell_length_c                   19.7515(8)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.110
_cell_measurement_theta_min      2.225
_cell_volume                     3040.2(2)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36517
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0870P)²+0.7409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6946
_reflns_number_total             9772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200176y_si_003.cif
_cod_data_source_block           sad
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064570
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
Ga1 Ga 0.468514(14) 0.85282(3) 0.123586(14) 0.02436(9) Uani 1 1 d . . .
C1 C 0.58137(12) 0.8123(2) 0.14162(12) 0.0228(4) Uani 1 1 d D A .
Si1 Si 0.66293(4) 0.94254(7) 0.19470(4) 0.02657(14) Uani 1 1 d D . .
C11 C 0.62868(17) 1.1340(3) 0.16473(17) 0.0424(7) Uani 1 1 d D A .
H11A H 0.6704 1.2019 0.1897 0.051 Uiso 1 1 calc R . .
H11B H 0.5831 1.1558 0.1762 0.051 Uiso 1 1 calc R . .
H11C H 0.6150 1.1424 0.1130 0.051 Uiso 1 1 calc R . .
C12 C 0.69182(16) 0.9286(3) 0.29620(14) 0.0405(6) Uani 1 1 d D A .
H12A H 0.7015 0.8278 0.3109 0.049 Uiso 1 1 calc R . .
H12B H 0.6497 0.9661 0.3094 0.049 Uiso 1 1 calc R . .
H12C H 0.7390 0.9849 0.3203 0.049 Uiso 1 1 calc R . .
C13 C 0.75283(15) 0.9106(3) 0.17294(17) 0.0423(6) Uani 1 1 d D A .
H13A H 0.7935 0.9788 0.1998 0.051 Uiso 1 1 calc R . .
H13B H 0.7398 0.9243 0.1215 0.051 Uiso 1 1 calc R . .
H13C H 0.7715 0.8122 0.1863 0.051 Uiso 1 1 calc R . .
C10 C 0.60196(13) 0.7049(2) 0.10513(12) 0.0240(4) Uani 1 1 d . . .
H10 H 0.6576 0.6949 0.1153 0.029 Uiso 1 1 calc R A .
C101 C 0.54918(13) 0.6011(2) 0.05137(12) 0.0234(4) Uani 1 1 d . A .
C102 C 0.57501(14) 0.4589(2) 0.04640(13) 0.0280(5) Uani 1 1 d . . .
H102 H 0.6273 0.4295 0.0779 0.034 Uiso 1 1 calc R A .
C103 C 0.47384(14) 0.6407(2) 0.00335(12) 0.0268(4) Uani 1 1 d . . .
H103 H 0.4553 0.7388 0.0047 0.032 Uiso 1 1 calc R A .
C2 C 0.42462(14) 1.0174(3) 0.05441(14) 0.0299(5) Uani 1 1 d . A .
H2A H 0.4335 1.1081 0.0810 0.036 Uiso 1 1 calc R . .
H2B H 0.3688 1.0030 0.0287 0.036 Uiso 1 1 calc R . .
H2C H 0.4504 1.0207 0.0200 0.036 Uiso 1 1 calc R . .
C3 C 0.39945(13) 0.7449(3) 0.16796(14) 0.0299(5) Uani 1 1 d D A .
Si31 Si 0.43798(7) 0.82843(13) 0.26272(7) 0.0378(3) Uani 0.6704(16) 1 d PDU A 1
Cl31 Cl 0.4783(2) 1.0392(4) 0.2468(3) 0.0412(6) Uani 0.6704(16) 1 d PDU A 1
C311 C 0.3685(9) 0.8592(16) 0.3109(8) 0.065(3) Uani 0.6704(16) 1 d PDU A 1
H31A H 0.3505 0.7663 0.3216 0.078 Uiso 0.6704(16) 1 calc PR A 1
H31B H 0.3240 0.9156 0.2803 0.078 Uiso 0.6704(16) 1 calc PR A 1
H31C H 0.3955 0.9114 0.3556 0.078 Uiso 0.6704(16) 1 calc PR A 1
C312 C 0.5299(3) 0.7488(7) 0.3303(3) 0.0525(12) Uani 0.6704(16) 1 d PDU A 1
H31D H 0.5179 0.6572 0.3478 0.063 Uiso 0.6704(16) 1 calc PR A 1
H31E H 0.5521 0.8153 0.3705 0.063 Uiso 0.6704(16) 1 calc PR A 1
H31F H 0.5674 0.7325 0.3075 0.063 Uiso 0.6704(16) 1 calc PR A 1
Si32 Si 0.41147(7) 0.53916(12) 0.18051(7) 0.0370(3) Uani 0.6704(16) 1 d PDU A 1
C321 C 0.3759(6) 0.4714(10) 0.2535(6) 0.0465(18) Uani 0.6704(16) 1 d PDU A 1
H32A H 0.3786 0.3662 0.2556 0.056 Uiso 0.6704(16) 1 calc PR A 1
H32B H 0.3222 0.5022 0.2419 0.056 Uiso 0.6704(16) 1 calc PR A 1
H32C H 0.4089 0.5114 0.2999 0.056 Uiso 0.6704(16) 1 calc PR A 1
C322 C 0.5164(5) 0.4736(13) 0.2093(6) 0.049(2) Uani 0.6704(16) 1 d PDU A 1
H32D H 0.5170 0.3685 0.2066 0.059 Uiso 0.6704(16) 1 calc PR A 1
H32E H 0.5459 0.5043 0.2586 0.059 Uiso 0.6704(16) 1 calc PR A 1
H32F H 0.5399 0.5145 0.1775 0.059 Uiso 0.6704(16) 1 calc PR A 1
C323 C 0.3525(4) 0.4350(6) 0.0957(3) 0.0603(15) Uani 0.6704(16) 1 d PDU A 1
H32G H 0.3694 0.4623 0.0570 0.072 Uiso 0.6704(16) 1 calc PR A 1
H32H H 0.2973 0.4577 0.0819 0.072 Uiso 0.6704(16) 1 calc PR A 1
H32I H 0.3604 0.3317 0.1049 0.072 Uiso 0.6704(16) 1 calc PR A 1
Si33 Si 0.29365(6) 0.80214(14) 0.11509(7) 0.0392(3) Uani 0.6704(16) 1 d PDU A 1
C331 C 0.2629(6) 0.7609(12) 0.0137(4) 0.052(2) Uani 0.6704(16) 1 d PDU A 1
H33A H 0.2089 0.7904 -0.0117 0.062 Uiso 0.6704(16) 1 calc PR A 1
H33B H 0.2679 0.6576 0.0070 0.062 Uiso 0.6704(16) 1 calc PR A 1
H33C H 0.2965 0.8139 -0.0053 0.062 Uiso 0.6704(16) 1 calc PR A 1
C332 C 0.2196(5) 0.6977(11) 0.1431(6) 0.055(2) Uani 0.6704(16) 1 d PDU A 1
H33D H 0.2304 0.7152 0.1939 0.066 Uiso 0.6704(16) 1 calc PR A 1
H33E H 0.2240 0.5947 0.1353 0.066 Uiso 0.6704(16) 1 calc PR A 1
H33F H 0.1670 0.7304 0.1144 0.066 Uiso 0.6704(16) 1 calc PR A 1
C333 C 0.2736(4) 1.0013(7) 0.1254(4) 0.0555(17) Uani 0.6704(16) 1 d PDU A 1
H33G H 0.2808 1.0208 0.1752 0.067 Uiso 0.6704(16) 1 calc PR A 1
H33H H 0.2202 1.0244 0.0941 0.067 Uiso 0.6704(16) 1 calc PR A 1
H33I H 0.3097 1.0605 0.1120 0.067 Uiso 0.6704(16) 1 calc PR A 1
Si3A Si 0.37475(14) 0.8980(3) 0.21248(14) 0.0394(6) Uani 0.3296(16) 1 d PDU A 2
Cl3A Cl 0.4728(6) 1.0340(11) 0.2489(7) 0.071(3) Uani 0.3296(16) 1 d PDU A 2
C3A1 C 0.3546(17) 0.851(3) 0.2964(14) 0.055(5) Uani 0.3296(16) 1 d PDU A 2
H3A1 H 0.3919 0.7781 0.3242 0.065 Uiso 0.3296(16) 1 calc PR A 2
H3A2 H 0.3018 0.8126 0.2822 0.065 Uiso 0.3296(16) 1 calc PR A 2
H3A3 H 0.3597 0.9371 0.3255 0.065 Uiso 0.3296(16) 1 calc PR A 2
C3A2 C 0.2975(8) 1.0298(15) 0.1575(7) 0.054(3) Uani 0.3296(16) 1 d PDU A 2
H3A4 H 0.3109 1.0668 0.1181 0.065 Uiso 0.3296(16) 1 calc PR A 2
H3A5 H 0.2945 1.1098 0.1880 0.065 Uiso 0.3296(16) 1 calc PR A 2
H3A6 H 0.2472 0.9809 0.1381 0.065 Uiso 0.3296(16) 1 calc PR A 2
Si3B Si 0.45489(15) 0.5937(3) 0.23037(14) 0.0377(6) Uani 0.3296(16) 1 d PDU A 2
C3B1 C 0.3894(14) 0.486(3) 0.2671(14) 0.072(7) Uani 0.3296(16) 1 d PDU A 2
H3B1 H 0.3672 0.5513 0.2927 0.086 Uiso 0.3296(16) 1 calc PR A 2
H3B2 H 0.4202 0.4120 0.3001 0.086 Uiso 0.3296(16) 1 calc PR A 2
H3B3 H 0.3474 0.4408 0.2274 0.086 Uiso 0.3296(16) 1 calc PR A 2
C3B2 C 0.5025(12) 0.457(2) 0.1892(11) 0.044(4) Uani 0.3296(16) 1 d PDU A 2
H3B4 H 0.4634 0.4172 0.1456 0.052 Uiso 0.3296(16) 1 calc PR A 2
H3B5 H 0.5256 0.3798 0.2235 0.052 Uiso 0.3296(16) 1 calc PR A 2
H3B6 H 0.5431 0.5048 0.1772 0.052 Uiso 0.3296(16) 1 calc PR A 2
C3B3 C 0.5369(6) 0.6697(12) 0.3116(5) 0.049(2) Uani 0.3296(16) 1 d PDU A 2
H3B7 H 0.5722 0.7253 0.2956 0.059 Uiso 0.3296(16) 1 calc PR A 2
H3B8 H 0.5655 0.5906 0.3423 0.059 Uiso 0.3296(16) 1 calc PR A 2
H3B9 H 0.5153 0.7322 0.3385 0.059 Uiso 0.3296(16) 1 calc PR A 2
Si3C Si 0.30391(14) 0.6682(3) 0.09092(15) 0.0447(7) Uani 0.3296(16) 1 d PDU A 2
C3C1 C 0.2734(11) 0.777(3) 0.0046(8) 0.049(4) Uani 0.3296(16) 1 d PDU A 2
H3C1 H 0.3151 0.7748 -0.0141 0.059 Uiso 0.3296(16) 1 calc PR A 2
H3C2 H 0.2633 0.8764 0.0142 0.059 Uiso 0.3296(16) 1 calc PR A 2
H3C3 H 0.2263 0.7351 -0.0309 0.059 Uiso 0.3296(16) 1 calc PR A 2
C3C2 C 0.2184(11) 0.670(3) 0.1224(13) 0.070(6) Uani 0.3296(16) 1 d PDU A 2
H3C4 H 0.2091 0.7685 0.1343 0.084 Uiso 0.3296(16) 1 calc PR A 2
H3C5 H 0.2307 0.6089 0.1648 0.084 Uiso 0.3296(16) 1 calc PR A 2
H3C6 H 0.1718 0.6333 0.0841 0.084 Uiso 0.3296(16) 1 calc PR A 2
C3C3 C 0.3138(8) 0.4733(10) 0.0639(8) 0.062(3) Uani 0.3296(16) 1 d PDU A 2
H3C7 H 0.2680 0.4473 0.0220 0.074 Uiso 0.3296(16) 1 calc PR A 2
H3C8 H 0.3182 0.4089 0.1037 0.074 Uiso 0.3296(16) 1 calc PR A 2
H3C9 H 0.3603 0.4645 0.0524 0.074 Uiso 0.3296(16) 1 calc PR A 2
CP1 C 0.0237(5) 0.3196(10) -0.0418(5) 0.152(3) Uiso 1 1 d . . .
HP1A H -0.0023 0.3618 -0.0122 0.182 Uiso 1 1 calc R . .
HP1B H -0.0094 0.3341 -0.0922 0.182 Uiso 1 1 calc R . .
CP3 C 0.1391(6) 0.2875(12) -0.0552(6) 0.187(4) Uiso 1 1 d . . .
HP3A H 0.1407 0.3256 -0.0999 0.225 Uiso 1 1 calc R . .
HP3B H 0.1927 0.2758 -0.0212 0.225 Uiso 1 1 calc R . .
CP2 C 0.0983(6) 0.3882(12) -0.0262(5) 0.180(4) Uiso 1 1 d . . .
HP2A H 0.1259 0.4009 0.0255 0.216 Uiso 1 1 calc R . .
HP2B H 0.0922 0.4820 -0.0498 0.216 Uiso 1 1 calc R . .
CP4 C 0.1034(7) 0.1605(12) -0.0674(7) 0.213(5) Uiso 1 1 d . . .
HP4A H 0.1404 0.0826 -0.0461 0.256 Uiso 1 1 calc R . .
HP4B H 0.0777 0.1428 -0.1189 0.256 Uiso 1 1 calc R . .
CP5 C 0.0361(8) 0.1728(13) -0.0272(7) 0.235(6) Uiso 1 1 d . . .
HP5A H -0.0104 0.1146 -0.0512 0.282 Uiso 1 1 calc R . .
HP5B H 0.0581 0.1514 0.0241 0.282 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'
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
C2 Ga1 C1 112.75(9) .
C2 Ga1 C3 120.48(10) .
C1 Ga1 C3 126.76(9) .
C2 Ga1 Si3A 97.63(9) .
C1 Ga1 Si3A 136.32(8) .
C3 Ga1 Si3A 37.72(8) .
C10 C1 Si1 115.78(16) .
C10 C1 Ga1 121.09(16) .
Si1 C1 Ga1 122.00(11) .
C13 Si1 C11 106.84(14) .
C13 Si1 C12 108.51(13) .
C11 Si1 C12 109.09(14) .
C13 Si1 C1 110.53(12) .
C11 Si1 C1 108.19(11) .
C12 Si1 C1 113.47(12) .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Si1 C12 H12A 109.5 .
Si1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Si1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
Si1 C13 H13A 109.5 .
Si1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
Si1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C1 C10 C101 127.8(2) .
C1 C10 H10 116.1 .
C101 C10 H10 116.1 .
C103 C101 C102 117.8(2) .
C103 C101 C10 122.2(2) .
C102 C101 C10 120.0(2) .
C103 C102 C101 120.9(2) 3_665
C103 C102 H102 119.5 3_665
C101 C102 H102 119.5 .
C102 C103 C101 121.3(2) 3_665
C102 C103 H103 119.4 3_665
C101 C103 H103 119.4 .
Ga1 C2 H2A 109.5 .
Ga1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Ga1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si3A C3 Si3B 114.99(17) .
Si3A C3 Si33 70.39(12) .
Si3B C3 Si33 138.92(15) .
Si3A C3 Si32 138.07(16) .
Si3B C3 Si32 34.64(10) .
Si33 C3 Si32 112.95(13) .
Si3A C3 Si31 43.23(10) .
Si3B C3 Si31 74.77(13) .
Si33 C3 Si31 110.97(12) .
Si32 C3 Si31 106.68(13) .
Si3A C3 Si3C 110.17(16) .
Si3B C3 Si3C 110.51(16) .
Si33 C3 Si3C 41.00(10) .
Si32 C3 Si3C 76.91(13) .
Si31 C3 Si3C 143.29(15) .
Si3A C3 Ga1 98.31(13) .
Si3B C3 Ga1 111.80(13) .
Si33 C3 Ga1 107.21(12) .
Si32 C3 Ga1 118.35(11) .
Si31 C3 Ga1 99.88(11) .
Si3C C3 Ga1 110.50(14) .
C312 Si31 C311 107.1(5) .
C312 Si31 C3 116.9(2) .
C311 Si31 C3 119.6(5) .
C312 Si31 Cl31 101.1(2) .
C311 Si31 Cl31 106.1(5) .
C3 Si31 Cl31 103.78(16) .
C323 Si32 C322 106.7(3) .
C323 Si32 C321 105.6(4) .
C322 Si32 C321 105.5(5) .
C323 Si32 C3 112.7(2) .
C322 Si32 C3 114.2(4) .
C321 Si32 C3 111.5(3) .
Si32 C322 H32D 109.5 .
Si32 C322 H32E 109.5 .
H32D C322 H32E 109.5 .
Si32 C322 H32F 109.5 .
H32D C322 H32F 109.5 .
H32E C322 H32F 109.5 .
C333 Si33 C3 114.0(2) .
C333 Si33 C332 105.4(4) .
C3 Si33 C332 113.0(4) .
C333 Si33 C331 108.2(4) .
C3 Si33 C331 111.3(3) .
C332 Si33 C331 104.4(4) .
C3 Si3A C3A2 119.4(4) .
C3 Si3A C3A1 115.0(7) .
C3A2 Si3A C3A1 107.9(9) .
C3 Si3A Cl3A 107.1(3) .
C3A2 Si3A Cl3A 100.4(6) .
C3A1 Si3A Cl3A 105.1(10) .
C3 Si3A Ga1 43.97(9) .
C3A2 Si3A Ga1 103.1(5) .
C3A1 Si3A Ga1 148.9(8) .
Cl3A Si3A Ga1 70.6(3) .
Si3A C3A1 H3A1 109.5 .
Si3A C3A1 H3A2 109.5 .
H3A1 C3A1 H3A2 109.5 .
Si3A C3A1 H3A3 109.5 .
H3A1 C3A1 H3A3 109.5 .
H3A2 C3A1 H3A3 109.5 .
Si3A C3A2 H3A4 109.5 .
Si3A C3A2 H3A5 109.5 .
H3A4 C3A2 H3A5 109.5 .
Si3A C3A2 H3A6 109.5 .
H3A4 C3A2 H3A6 109.5 .
H3A5 C3A2 H3A6 109.5 .
C3B3 Si3B C3B2 105.5(7) .
C3B3 Si3B C3 110.6(4) .
C3B2 Si3B C3 115.3(7) .
C3B3 Si3B C3B1 106.3(9) .
C3B2 Si3B C3B1 106.6(10) .
C3 Si3B C3B1 111.9(9) .
Si3B C3B1 H3B1 109.5 .
Si3B C3B1 H3B2 109.5 .
H3B1 C3B1 H3B2 109.5 .
Si3B C3B1 H3B3 109.5 .
H3B1 C3B1 H3B3 109.5 .
H3B2 C3B1 H3B3 109.5 .
Si3B C3B2 H3B4 109.5 .
Si3B C3B2 H3B5 109.5 .
H3B4 C3B2 H3B5 109.5 .
Si3B C3B2 H3B6 109.5 .
H3B4 C3B2 H3B6 109.5 .
H3B5 C3B2 H3B6 109.5 .
Si3B C3B3 H3B7 109.5 .
Si3B C3B3 H3B8 109.5 .
H3B7 C3B3 H3B8 109.5 .
Si3B C3B3 H3B9 109.5 .
H3B7 C3B3 H3B9 109.5 .
H3B8 C3B3 H3B9 109.5 .
C3C1 Si3C C3C2 107.4(9) .
C3C1 Si3C C3C3 105.6(9) .
C3C2 Si3C C3C3 106.3(8) .
C3C1 Si3C C3 113.1(6) .
C3C2 Si3C C3 110.1(7) .
C3C3 Si3C C3 113.9(4) .
Si3C C3C1 H3C1 109.5 .
Si3C C3C1 H3C2 109.5 .
H3C1 C3C1 H3C2 109.5 .
Si3C C3C1 H3C3 109.5 .
H3C1 C3C1 H3C3 109.5 .
H3C2 C3C1 H3C3 109.5 .
Si3C C3C2 H3C4 109.5 .
Si3C C3C2 H3C5 109.5 .
H3C4 C3C2 H3C5 109.5 .
Si3C C3C2 H3C6 109.5 .
H3C4 C3C2 H3C6 109.5 .
H3C5 C3C2 H3C6 109.5 .
Si3C C3C3 H3C7 109.5 .
Si3C C3C3 H3C8 109.5 .
H3C7 C3C3 H3C8 109.5 .
Si3C C3C3 H3C9 109.5 .
H3C7 C3C3 H3C9 109.5 .
H3C8 C3C3 H3C9 109.5 .
CP5 CP1 CP2 108.4(10) .
CP5 CP1 HP1A 110.0 .
CP2 CP1 HP1A 110.0 .
CP5 CP1 HP1B 110.0 .
CP2 CP1 HP1B 110.0 .
HP1A CP1 HP1B 108.4 .
CP4 CP3 CP2 110.2(11) .
CP4 CP3 HP3A 109.6 .
CP2 CP3 HP3A 109.6 .
CP4 CP3 HP3B 109.6 .
CP2 CP3 HP3B 109.6 .
HP3A CP3 HP3B 108.1 .
CP1 CP2 CP3 103.3(9) .
CP1 CP2 HP2A 111.1 .
CP3 CP2 HP2A 111.1 .
CP1 CP2 HP2B 111.1 .
CP3 CP2 HP2B 111.1 .
HP2A CP2 HP2B 109.1 .
CP3 CP4 CP5 104.6(10) .
CP3 CP4 HP4A 110.8 .
CP5 CP4 HP4A 110.8 .
CP3 CP4 HP4B 110.8 .
CP5 CP4 HP4B 110.8 .
HP4A CP4 HP4B 108.9 .
CP1 CP5 CP4 93.2(9) .
CP1 CP5 HP5A 113.1 .
CP4 CP5 HP5A 113.1 .
CP1 CP5 HP5B 113.1 .
CP4 CP5 HP5B 113.1 .
HP5A CP5 HP5B 110.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 C2 1.984(2) .
Ga1 C1 1.985(2) .
Ga1 C3 2.037(2) .
Ga1 Si3A 2.902(2) .
C1 C10 1.349(3) .
C1 Si1 1.883(2) .
Si1 C13 1.866(3) .
Si1 C11 1.873(3) .
Si1 C12 1.876(3) .
C11 H11A 0.9599 .
C11 H11B 0.9599 .
C11 H11C 0.9599 .
C12 H12A 0.9599 .
C12 H12B 0.9599 .
C12 H12C 0.9599 .
C13 H13A 0.9599 .
C13 H13B 0.9599 .
C13 H13C 0.9599 .
C10 C101 1.477(3) .
C10 H10 0.9600 .
C101 C103 1.391(3) .
C101 C102 1.395(3) .
C102 C103 1.387(3) 3_665
C102 H102 0.9600 .
C103 C102 1.387(3) 3_665
C103 H103 0.9600 .
C2 H2A 0.9599 .
C2 H2B 0.9599 .
C2 H2C 0.9599 .
C3 Si3A 1.794(3) .
C3 Si3B 1.872(3) .
C3 Si33 1.888(2) .
C3 Si32 1.894(3) .
C3 Si31 1.894(3) .
C3 Si3C 1.961(4) .
Si31 C312 1.853(5) .
Si31 C311 1.868(9) .
Si31 Cl31 2.123(4) .
C311 H31A 0.9599 .
C311 H31B 0.9599 .
C311 H31C 0.9599 .
C312 H31D 0.9599 .
C312 H31E 0.9599 .
C312 H31F 0.9599 .
Si32 C323 1.873(6) .
Si32 C322 1.875(8) .
Si32 C321 1.892(7) .
C321 H32A 0.9599 .
C321 H32B 0.9599 .
C321 H32C 0.9599 .
C322 H32D 0.9599 .
C322 H32E 0.9599 .
C322 H32F 0.9599 .
C323 H32G 0.9599 .
C323 H32H 0.9599 .
C323 H32I 0.9599 .
Si33 C333 1.878(6) .
Si33 C332 1.896(7) .
Si33 C331 1.903(8) .
C331 H33A 0.9599 .
C331 H33B 0.9599 .
C331 H33C 0.9599 .
C332 H33D 0.9599 .
C332 H33E 0.9599 .
C332 H33F 0.9599 .
C333 H33G 0.9599 .
C333 H33H 0.9599 .
C333 H33I 0.9599 .
Si3A C3A2 1.859(11) .
Si3A C3A1 1.877(14) .
Si3A Cl3A 2.070(10) .
C3A1 H3A1 0.9599 .
C3A1 H3A2 0.9599 .
C3A1 H3A3 0.9599 .
C3A2 H3A4 0.9599 .
C3A2 H3A5 0.9599 .
C3A2 H3A6 0.9599 .
Si3B C3B3 1.867(9) .
Si3B C3B2 1.869(11) .
Si3B C3B1 1.887(12) .
C3B1 H3B1 0.9599 .
C3B1 H3B2 0.9599 .
C3B1 H3B3 0.9599 .
C3B2 H3B4 0.9599 .
C3B2 H3B5 0.9599 .
C3B2 H3B6 0.9599 .
C3B3 H3B7 0.9599 .
C3B3 H3B8 0.9599 .
C3B3 H3B9 0.9599 .
Si3C C3C1 1.867(12) .
Si3C C3C2 1.881(11) .
Si3C C3C3 1.882(9) .
C3C1 H3C1 0.9599 .
C3C1 H3C2 0.9599 .
C3C1 H3C3 0.9599 .
C3C2 H3C4 0.9599 .
C3C2 H3C5 0.9599 .
C3C2 H3C6 0.9599 .
C3C3 H3C7 0.9599 .
C3C3 H3C8 0.9599 .
C3C3 H3C9 0.9599 .
CP1 CP5 1.370(11) .
CP1 CP2 1.420(11) .
CP1 HP1A 0.9600 .
CP1 HP1B 0.9600 .
CP3 CP4 1.306(12) .
CP3 CP2 1.430(11) .
CP3 HP3A 0.9600 .
CP3 HP3B 0.9600 .
CP2 HP2A 0.9600 .
CP2 HP2B 0.9600 .
CP4 CP5 1.697(15) .
CP4 HP4A 0.9600 .
CP4 HP4B 0.9600 .
CP5 HP5A 0.9600 .
CP5 HP5B 0.9600 .
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_4
C2 Ga1 C1 C10 -97.4(2) .
C3 Ga1 C1 C10 82.6(2) .
Si3A Ga1 C1 C10 132.23(17) .
C2 Ga1 C1 Si1 69.90(15) .
C3 Ga1 C1 Si1 -110.12(14) .
Si3A Ga1 C1 Si1 -60.47(18) .
C10 C1 Si1 C13 8.9(2) .
Ga1 C1 Si1 C13 -159.02(14) .
C10 C1 Si1 C11 125.6(2) .
Ga1 C1 Si1 C11 -42.37(18) .
C10 C1 Si1 C12 -113.25(19) .
Ga1 C1 Si1 C12 78.83(16) .
Si1 C1 C10 C101 -170.68(18) .
Ga1 C1 C10 C101 -2.6(3) .
C1 C10 C101 C103 34.5(4) .
C1 C10 C101 C102 -146.9(2) .
C103 C101 C102 C103 -1.9(4) 3_665
C10 C101 C102 C103 179.5(2) 3_665
C102 C101 C103 C102 1.9(4) 3_665
C10 C101 C103 C102 -179.6(2) 3_665
C2 Ga1 C3 Si3A -59.39(17) .
C1 Ga1 C3 Si3A 120.63(13) .
C2 Ga1 C3 Si3B 179.40(14) .
C1 Ga1 C3 Si3B -0.6(2) .
Si3A Ga1 C3 Si3B -121.2(2) .
C2 Ga1 C3 Si33 12.56(17) .
C1 Ga1 C3 Si33 -167.42(10) .
Si3A Ga1 C3 Si33 71.95(13) .
C2 Ga1 C3 Si32 141.68(14) .
C1 Ga1 C3 Si32 -38.30(19) .
Si3A Ga1 C3 Si32 -158.9(2) .
C2 Ga1 C3 Si31 -103.17(12) .
C1 Ga1 C3 Si31 76.85(13) .
Si3A Ga1 C3 Si31 -43.78(11) .
C2 Ga1 C3 Si3C 55.87(17) .
C1 Ga1 C3 Si3C -124.11(14) .
Si3A Ga1 C3 Si3C 115.25(19) .
Si3A C3 Si31 C312 -174.1(2) .
Si3B C3 Si31 C312 27.7(2) .
Si33 C3 Si31 C312 164.7(2) .
Si32 C3 Si31 C312 41.3(2) .
Si3C C3 Si31 C312 131.7(3) .
Ga1 C3 Si31 C312 -82.4(2) .
Si3A C3 Si31 C311 54.1(5) .
Si3B C3 Si31 C311 -104.2(5) .
Si33 C3 Si31 C311 32.9(6) .
Si32 C3 Si31 C311 -90.5(5) .
Si3C C3 Si31 C311 -0.2(6) .
Ga1 C3 Si31 C311 145.7(5) .
Si3A C3 Si31 Cl31 -63.82(17) .
Si3B C3 Si31 Cl31 137.91(14) .
Si33 C3 Si31 Cl31 -85.01(16) .
Si32 C3 Si31 Cl31 151.57(13) .
Si3C C3 Si31 Cl31 -118.1(3) .
Ga1 C3 Si31 Cl31 27.84(14) .
Si3A C3 Si32 C323 128.0(3) .
Si3B C3 Si32 C323 -171.9(3) .
Si33 C3 Si32 C323 42.3(3) .
Si31 C3 Si32 C323 164.5(2) .
Si3C C3 Si32 C323 22.3(3) .
Ga1 C3 Si32 C323 -84.1(3) .
Si3A C3 Si32 C322 -110.0(4) .
Si3B C3 Si32 C322 -50.0(4) .
Si33 C3 Si32 C322 164.2(3) .
Si31 C3 Si32 C322 -73.6(4) .
Si3C C3 Si32 C322 144.2(3) .
Ga1 C3 Si32 C322 37.8(4) .
Si3A C3 Si32 C321 9.4(5) .
Si3B C3 Si32 C321 69.5(4) .
Si33 C3 Si32 C321 -76.3(4) .
Si31 C3 Si32 C321 45.8(4) .
Si3C C3 Si32 C321 -96.3(4) .
Ga1 C3 Si32 C321 157.3(4) .
Si3A C3 Si33 C333 27.6(3) .
Si3B C3 Si33 C333 133.4(3) .
Si32 C3 Si33 C333 162.5(3) .
Si31 C3 Si33 C333 42.8(3) .
Si3C C3 Si33 C333 -167.0(3) .
Ga1 C3 Si33 C333 -65.3(3) .
Si3A C3 Si33 C332 -92.7(3) .
Si3B C3 Si33 C332 13.2(4) .
Si32 C3 Si33 C332 42.3(3) .
Si31 C3 Si33 C332 -77.5(3) .
Si3C C3 Si33 C332 72.7(3) .
Ga1 C3 Si33 C332 174.4(3) .
Si3A C3 Si33 C331 150.3(4) .
Si3B C3 Si33 C331 -103.8(4) .
Si32 C3 Si33 C331 -74.7(4) .
Si31 C3 Si33 C331 165.5(3) .
Si3C C3 Si33 C331 -44.3(4) .
Ga1 C3 Si33 C331 57.4(4) .
Si3B C3 Si3A C3A2 -163.2(6) .
Si33 C3 Si3A C3A2 -27.4(6) .
Si32 C3 Si3A C3A2 -130.3(6) .
Si31 C3 Si3A C3A2 173.6(6) .
Si3C C3 Si3A C3A2 -37.5(6) .
Ga1 C3 Si3A C3A2 78.0(6) .
Si3B C3 Si3A C3A1 -32.5(11) .
Si33 C3 Si3A C3A1 103.2(11) .
Si32 C3 Si3A C3A1 0.4(11) .
Si31 C3 Si3A C3A1 -55.8(11) .
Si3C C3 Si3A C3A1 93.1(11) .
Ga1 C3 Si3A C3A1 -151.4(11) .
Si3B C3 Si3A Cl3A 83.8(4) .
Si33 C3 Si3A Cl3A -140.4(4) .
Si32 C3 Si3A Cl3A 116.7(5) .
Si31 C3 Si3A Cl3A 60.6(4) .
Si3C C3 Si3A Cl3A -150.5(4) .
Ga1 C3 Si3A Cl3A -35.0(4) .
Si3B C3 Si3A Ga1 118.82(19) .
Si33 C3 Si3A Ga1 -105.39(12) .
Si32 C3 Si3A Ga1 151.7(3) .
Si31 C3 Si3A Ga1 95.61(13) .
Si3C C3 Si3A Ga1 -115.51(18) .
C2 Ga1 Si3A C3 131.56(15) .
C1 Ga1 Si3A C3 -93.59(17) .
C2 Ga1 Si3A C3A2 12.6(5) .
C1 Ga1 Si3A C3A2 147.5(5) .
C3 Ga1 Si3A C3A2 -119.0(5) .
C2 Ga1 Si3A C3A1 -171.2(19) .
C1 Ga1 Si3A C3A1 -36.4(19) .
C3 Ga1 Si3A C3A1 57.2(18) .
C2 Ga1 Si3A Cl3A -84.0(4) .
C1 Ga1 Si3A Cl3A 50.9(4) .
C3 Ga1 Si3A Cl3A 144.4(4) .
Si3A C3 Si3B C3B3 -45.8(4) .
Si33 C3 Si3B C3B3 -134.2(4) .
Si32 C3 Si3B C3B3 173.9(4) .
Si31 C3 Si3B C3B3 -29.6(4) .
Si3C C3 Si3B C3B3 -171.3(4) .
Ga1 C3 Si3B C3B3 65.2(4) .
Si3A C3 Si3B C3B2 -165.5(8) .
Si33 C3 Si3B C3B2 106.2(8) .
Si32 C3 Si3B C3B2 54.2(8) .
Si31 C3 Si3B C3B2 -149.2(8) .
Si3C C3 Si3B C3B2 69.0(8) .
Ga1 C3 Si3B C3B2 -54.5(8) .
Si3A C3 Si3B C3B1 72.4(9) .
Si33 C3 Si3B C3B1 -15.9(10) .
Si32 C3 Si3B C3B1 -67.9(9) .
Si31 C3 Si3B C3B1 88.7(9) .
Si3C C3 Si3B C3B1 -53.1(9) .
Ga1 C3 Si3B C3B1 -176.6(9) .
Si3A C3 Si3C C3C1 80.4(9) .
Si3B C3 Si3C C3C1 -151.4(9) .
Si33 C3 Si3C C3C1 65.8(9) .
Si32 C3 Si3C C3C1 -142.8(9) .
Si31 C3 Si3C C3C1 116.7(9) .
Ga1 C3 Si3C C3C1 -27.1(9) .
Si3A C3 Si3C C3C2 -39.7(9) .
Si3B C3 Si3C C3C2 88.5(9) .
Si33 C3 Si3C C3C2 -54.3(9) .
Si32 C3 Si3C C3C2 97.1(9) .
Si31 C3 Si3C C3C2 -3.4(9) .
Ga1 C3 Si3C C3C2 -147.2(9) .
Si3A C3 Si3C C3C3 -159.0(5) .
Si3B C3 Si3C C3C3 -30.8(5) .
Si33 C3 Si3C C3C3 -173.6(5) .
Si32 C3 Si3C C3C3 -22.2(5) .
Si31 C3 Si3C C3C3 -122.7(5) .
Ga1 C3 Si3C C3C3 93.5(5) .
CP5 CP1 CP2 CP3 42.1(12) .
CP4 CP3 CP2 CP1 -15.7(14) .
CP2 CP3 CP4 CP5 -10.3(14) .
CP2 CP1 CP5 CP4 -43.4(11) .
CP3 CP4 CP5 CP1 32.9(13) .
