# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Marcus L. Cole'
_publ_contact_author_address     
;
School of Chemistry
University of New South Wales
Sydney
NSW 2052
Australia
;
_publ_contact_author_email       m.cole@unsw.edu.au
_publ_contact_author_phone       '+61 (0)2 93854678'
_publ_contact_author_fax         '+61 (0)2 93856141'

_publ_section_title              
;
Low Valent and Hydride
Complexes of NHC Coordinated Gallium and Indium

;
loop_
_publ_author_name
M.Cole
G.Ball
A.McKay

# Attachment '- Revised Combined.CIF'

#TrackingRef '- Revised Combined.CIF'

#===END

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 830949'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ((GaCl2(IMes))2)
_chemical_formula_moiety         'C42 H48 Cl4 Ga2 N4'
_chemical_formula_sum            'C42 H48 Cl4 Ga2 N4'
_chemical_compound_source        toluene
_chemical_properties_physical    air-sensitive
_chemical_melting_point          455

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         890.08

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?

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

_cell_length_a                   10.345(2)
_cell_length_b                   14.917(3)
_cell_length_c                   14.442(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                90.00
_cell_volume                     2160.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18728
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.2639
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         30.45
_reflns_number_total             9453
_reflns_number_gt                4578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Collect Software'
_computing_cell_refinement       'Bruker Scalepack'
_computing_data_reduction        X-Seed
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2010'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         9453
_refine_ls_number_parameters     501
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2289
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.37515(13) 0.05692(8) 0.71704(9) 0.0235(3) Uani 1 1 d . . .
Ga2 Ga 0.39923(12) 0.21854(8) 0.71580(9) 0.0235(3) Uani 1 1 d . . .
Cl1 Cl 0.5413(4) 0.0172(2) 0.8416(2) 0.0408(9) Uani 1 1 d . . .
Cl2 Cl 0.1980(4) -0.0086(2) 0.7470(3) 0.0576(12) Uani 1 1 d . . .
Cl3 Cl 0.2744(3) 0.3095(2) 0.6062(2) 0.0323(7) Uani 1 1 d . . .
Cl4 Cl 0.6036(3) 0.2369(2) 0.6907(2) 0.0326(8) Uani 1 1 d . . .
N1 N 0.4969(9) -0.0797(6) 0.5993(6) 0.022(2) Uani 1 1 d U . .
N2 N 0.3171(9) -0.0203(6) 0.5185(7) 0.025(2) Uani 1 1 d U . .
N3 N 0.3036(14) 0.2885(8) 0.8862(9) 0.053(4) Uani 1 1 d . . .
N4 N 0.4705(15) 0.3647(8) 0.8714(8) 0.060(4) Uani 1 1 d . . .
C1 C 0.4043(11) -0.0183(8) 0.6054(8) 0.023(3) Uani 1 1 d . . .
C2 C 0.4706(13) -0.1218(10) 0.5090(8) 0.035(3) Uani 1 1 d . . .
H2 H 0.5206 -0.1676 0.4881 0.043 Uiso 1 1 calc R . .
C3 C 0.3542(14) -0.0805(9) 0.4579(10) 0.037(3) Uani 1 1 d . . .
H3 H 0.3089 -0.0918 0.3933 0.045 Uiso 1 1 calc R . .
C4 C 0.6151(11) -0.1075(9) 0.6720(8) 0.025(3) Uani 1 1 d . . .
C5 C 0.7332(12) -0.0667(9) 0.6682(9) 0.032(3) Uani 1 1 d . . .
C6 C 0.8477(13) -0.0972(10) 0.7348(10) 0.045(4) Uani 1 1 d . . .
H6 H 0.9299 -0.0675 0.7380 0.053 Uiso 1 1 calc R . .
C7 C 0.8464(12) -0.1678(11) 0.7956(10) 0.044(4) Uani 1 1 d . . .
C8 C 0.7216(14) -0.2072(9) 0.7951(10) 0.033(3) Uani 1 1 d . . .
H8 H 0.7173 -0.2549 0.8379 0.039 Uiso 1 1 calc R . .
C9 C 0.6018(12) -0.1758(8) 0.7305(9) 0.026(3) Uani 1 1 d . . .
C10 C 0.7429(15) 0.0107(11) 0.6058(11) 0.058(4) Uani 1 1 d . . .
H10A H 0.8358 0.0310 0.6188 0.088 Uiso 1 1 calc R . .
H10B H 0.6867 0.0597 0.6185 0.088 Uiso 1 1 calc R . .
H10C H 0.7128 -0.0075 0.5387 0.088 Uiso 1 1 calc R . .
C11 C 0.9652(15) -0.2018(14) 0.8645(14) 0.079(6) Uani 1 1 d . . .
H11A H 1.0069 -0.2489 0.8344 0.119 Uiso 1 1 calc R . .
H11B H 0.9394 -0.2264 0.9202 0.119 Uiso 1 1 calc R . .
H11C H 1.0288 -0.1526 0.8848 0.119 Uiso 1 1 calc R . .
C12 C 0.4710(14) -0.2163(10) 0.7330(12) 0.047(4) Uani 1 1 d . . .
H12A H 0.4096 -0.1689 0.7421 0.071 Uiso 1 1 calc R . .
H12B H 0.4838 -0.2591 0.7859 0.071 Uiso 1 1 calc R . .
H12C H 0.4334 -0.2474 0.6726 0.071 Uiso 1 1 calc R . .
C13 C 0.1996(11) 0.0353(8) 0.4834(8) 0.024(3) Uani 1 1 d . . .
C14 C 0.2206(11) 0.1189(7) 0.4493(8) 0.022(3) Uani 1 1 d . . .
C15 C 0.1115(13) 0.1695(8) 0.4101(9) 0.033(3) Uani 1 1 d . . .
H15 H 0.1237 0.2269 0.3849 0.040 Uiso 1 1 calc R . .
C16 C -0.0166(13) 0.1403(13) 0.4056(9) 0.046(3) Uani 1 1 d . . .
C17 C -0.0350(12) 0.0540(11) 0.4362(9) 0.042(3) Uani 1 1 d . . .
H17 H -0.1228 0.0315 0.4290 0.050 Uiso 1 1 calc R . .
C18 C 0.0746(13) -0.0001(11) 0.4775(10) 0.044(4) Uani 1 1 d . . .
C19 C 0.3587(13) 0.1530(8) 0.4517(8) 0.033(3) Uani 1 1 d . . .
H19A H 0.3520 0.2110 0.4188 0.049 Uiso 1 1 calc R . .
H19B H 0.4044 0.1100 0.4195 0.049 Uiso 1 1 calc R . .
H19C H 0.4093 0.1603 0.5182 0.049 Uiso 1 1 calc R . .
C20 C -0.1385(18) 0.1972(12) 0.3578(14) 0.087(6) Uani 1 1 d . . .
H20A H -0.2035 0.1597 0.3135 0.130 Uiso 1 1 calc R . .
H20B H -0.1104 0.2466 0.3225 0.130 Uiso 1 1 calc R . .
H20C H -0.1795 0.2215 0.4068 0.130 Uiso 1 1 calc R . .
C21 C 0.0553(14) -0.0923(10) 0.5122(11) 0.049(4) Uani 1 1 d . . .
H21A H 0.0434 -0.1348 0.4589 0.074 Uiso 1 1 calc R . .
H21B H -0.0239 -0.0932 0.5379 0.074 Uiso 1 1 calc R . .
H21C H 0.1339 -0.1094 0.5624 0.074 Uiso 1 1 calc R . .
C22 C 0.3966(16) 0.2947(8) 0.8345(9) 0.039(4) Uani 1 1 d U . .
C23 C 0.320(2) 0.3549(11) 0.9542(12) 0.070(6) Uani 1 1 d U . .
H23 H 0.2646 0.3668 0.9965 0.084 Uiso 1 1 calc R . .
C24 C 0.434(2) 0.4007(12) 0.9478(13) 0.085(7) Uani 1 1 d U . .
H24 H 0.4775 0.4475 0.9882 0.103 Uiso 1 1 calc R . .
C25 C 0.2048(12) 0.2168(12) 0.8845(9) 0.047(4) Uani 1 1 d U A .
C26 C 0.2381(9) 0.1508(6) 0.9502(6) 0.0015(19) Uani 1 1 d U . .
C28 C 0.011(2) 0.0941(15) 0.9113(13) 0.081(7) Uani 1 1 d U . .
C29 C -0.0265(16) 0.1525(17) 0.8387(13) 0.080(6) Uani 1 1 d U A .
H29 H -0.1146 0.1500 0.7990 0.096 Uiso 1 1 calc R . .
C30 C 0.0669(16) 0.2195(15) 0.8205(11) 0.071(5) Uani 1 1 d U . .
C32 C -0.0948(18) 0.0289(15) 0.9344(13) 0.086(7) Uani 1 1 d U A .
H32A H -0.0816 -0.0314 0.9114 0.129 Uiso 1 1 calc R . .
H32B H -0.1844 0.0501 0.9027 0.129 Uiso 1 1 calc R . .
H32C H -0.0850 0.0271 1.0037 0.129 Uiso 1 1 calc R . .
C33 C 0.035(2) 0.2748(16) 0.7365(15) 0.099(7) Uani 1 1 d U A .
H33A H -0.0625 0.2766 0.7113 0.149 Uiso 1 1 calc R . .
H33B H 0.0759 0.2498 0.6880 0.149 Uiso 1 1 calc R . .
H33C H 0.0681 0.3357 0.7528 0.149 Uiso 1 1 calc R . .
C34 C 0.591(3) 0.3980(12) 0.8462(12) 0.074(7) Uani 1 1 d . . .
C35 C 0.707(3) 0.3597(14) 0.8894(12) 0.094(9) Uani 1 1 d . . .
C36 C 0.828(2) 0.3983(13) 0.8714(11) 0.093(8) Uani 1 1 d . . .
H36 H 0.9114 0.3723 0.9011 0.111 Uiso 1 1 calc R . .
C37 C 0.824(3) 0.4660(17) 0.8169(13) 0.106(10) Uani 1 1 d . . .
C38 C 0.696(2) 0.4883(13) 0.7884(13) 0.050(4) Uani 1 1 d . . .
H38A H 0.6904 0.5403 0.7496 0.060 Uiso 1 1 calc R . .
C39 C 0.584(3) 0.4689(13) 0.7921(13) 0.090(8) Uani 1 1 d . . .
C40 C 0.720(2) 0.2768(13) 0.9528(11) 0.090(8) Uani 1 1 d . . .
H40A H 0.6640 0.2837 0.9979 0.135 Uiso 1 1 calc R . .
H40B H 0.8135 0.2697 0.9883 0.135 Uiso 1 1 calc R . .
H40C H 0.6918 0.2237 0.9130 0.135 Uiso 1 1 calc R . .
C41 C 0.948(2) 0.5167(19) 0.8027(14) 0.146(13) Uani 1 1 d . . .
H41A H 1.0182 0.5156 0.8624 0.219 Uiso 1 1 calc R . .
H41B H 0.9239 0.5790 0.7849 0.219 Uiso 1 1 calc R . .
H41C H 0.9807 0.4878 0.7519 0.219 Uiso 1 1 calc R . .
C42 C 0.446(3) 0.5106(12) 0.7438(15) 0.095(9) Uani 1 1 d . . .
H42A H 0.4091 0.5401 0.7923 0.143 Uiso 1 1 calc R . .
H42B H 0.3848 0.4631 0.7127 0.143 Uiso 1 1 calc R . .
H42C H 0.4564 0.5547 0.6959 0.143 Uiso 1 1 calc R . .
C27A C 0.132(6) 0.087(3) 0.975(2) 0.055(11) Uani 0.83(14) 1 d P A 1
H27 H 0.1490 0.0481 1.0284 0.065 Uiso 0.83(14) 1 calc PR A 1
C31A C 0.374(3) 0.139(2) 1.0066(17) 0.002(5) Uani 0.83(14) 1 d P A 1
H31A H 0.3801 0.0849 1.0454 0.004 Uiso 0.83(14) 1 calc PR A 1
H31B H 0.4000 0.1914 1.0486 0.004 Uiso 0.83(14) 1 calc PR A 1
H31C H 0.4342 0.1342 0.9640 0.004 Uiso 0.83(14) 1 calc PR A 1
C27B C 0.14(2) 0.099(16) 0.94(2) 0.05(5) Uani 0.17(14) 1 d P A 2
H27B H 0.1735 0.0433 0.9724 0.060 Uiso 0.17(14) 1 calc PR A 2
C31B C 0.37(2) 0.17(2) 1.010(14) 0.05(6) Uani 0.17(14) 1 d P A 2
H31D H 0.3606 0.2138 1.0572 0.075 Uiso 0.17(14) 1 calc PR A 2
H31E H 0.4263 0.1888 0.9712 0.075 Uiso 0.17(14) 1 calc PR A 2
H31F H 0.4030 0.1125 1.0433 0.075 Uiso 0.17(14) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0241(7) 0.0211(7) 0.0273(7) -0.0037(7) 0.0102(6) -0.0030(6)
Ga2 0.0247(7) 0.0226(8) 0.0233(7) -0.0007(7) 0.0060(6) 0.0002(6)
Cl1 0.054(2) 0.040(2) 0.0249(17) 0.0014(16) 0.0032(16) 0.0057(17)
Cl2 0.052(2) 0.053(2) 0.085(3) -0.031(2) 0.050(2) -0.026(2)
Cl3 0.0290(17) 0.0370(19) 0.0292(17) 0.0016(15) 0.0038(14) 0.0071(14)
Cl4 0.0208(15) 0.041(2) 0.0345(17) 0.0039(15) 0.0032(13) -0.0074(14)
N1 0.018(5) 0.021(5) 0.024(5) -0.004(4) 0.001(4) 0.010(4)
N2 0.013(5) 0.030(6) 0.029(6) -0.001(5) -0.001(4) 0.000(4)
N3 0.079(10) 0.040(7) 0.055(8) 0.018(7) 0.043(8) 0.013(7)
N4 0.117(12) 0.045(8) 0.026(6) -0.011(6) 0.036(7) -0.033(8)
C1 0.017(6) 0.036(7) 0.016(6) -0.007(5) 0.005(5) 0.003(5)
C2 0.029(8) 0.057(9) 0.017(6) -0.018(7) -0.001(5) -0.007(7)
C3 0.038(8) 0.034(8) 0.036(8) -0.010(7) 0.001(7) 0.010(6)
C4 0.017(6) 0.038(8) 0.017(6) -0.009(6) -0.003(5) 0.005(6)
C5 0.023(7) 0.039(8) 0.033(7) 0.008(6) 0.007(6) 0.009(6)
C6 0.023(7) 0.058(10) 0.052(9) 0.003(8) 0.007(7) -0.012(7)
C7 0.006(6) 0.078(12) 0.046(9) 0.014(9) 0.003(6) 0.012(7)
C8 0.042(9) 0.020(8) 0.033(8) -0.007(6) 0.005(7) 0.017(6)
C9 0.022(6) 0.022(7) 0.035(7) 0.003(6) 0.007(6) 0.004(5)
C10 0.043(10) 0.074(11) 0.064(10) 0.025(10) 0.022(8) -0.003(8)
C11 0.021(8) 0.103(16) 0.097(15) 0.021(12) -0.016(9) 0.003(9)
C12 0.033(8) 0.046(9) 0.076(12) 0.019(9) 0.040(8) 0.010(7)
C13 0.019(6) 0.028(8) 0.023(6) -0.001(5) 0.002(5) 0.004(5)
C14 0.020(6) 0.021(8) 0.023(6) 0.000(5) 0.002(5) 0.009(5)
C15 0.037(8) 0.022(7) 0.038(7) 0.005(6) 0.003(6) -0.002(6)
C16 0.032(8) 0.056(9) 0.043(7) -0.001(10) -0.007(6) 0.023(9)
C17 0.015(6) 0.059(9) 0.054(8) -0.005(9) 0.011(6) -0.002(7)
C18 0.023(7) 0.072(11) 0.036(8) 0.001(8) 0.005(6) -0.007(7)
C19 0.054(9) 0.016(8) 0.029(6) 0.002(6) 0.012(6) 0.000(6)
C20 0.086(14) 0.059(13) 0.082(12) -0.011(11) -0.045(10) 0.033(11)
C21 0.024(8) 0.056(11) 0.062(10) 0.008(9) 0.000(7) -0.014(7)
C22 0.076(11) 0.015(7) 0.024(7) 0.004(6) 0.008(7) -0.018(7)
C23 0.127(17) 0.038(9) 0.058(11) -0.022(9) 0.049(11) 0.017(10)
C24 0.16(2) 0.052(12) 0.058(11) -0.019(10) 0.063(13) -0.020(13)
C25 0.033(7) 0.085(11) 0.029(7) -0.009(9) 0.020(6) 0.020(9)
C26 0.002(4) 0.002(5) 0.002(4) 0.000(4) 0.000(3) 0.000(4)
C28 0.075(14) 0.128(19) 0.046(11) 0.002(11) 0.026(10) -0.004(12)
C29 0.033(9) 0.137(19) 0.076(12) 0.000(14) 0.023(9) 0.009(11)
C30 0.051(10) 0.115(15) 0.052(9) 0.036(12) 0.023(8) 0.014(12)
C32 0.063(12) 0.120(17) 0.086(13) -0.034(12) 0.040(11) -0.035(11)
C33 0.064(13) 0.15(2) 0.090(15) 0.022(14) 0.024(12) 0.038(13)
C34 0.17(2) 0.042(11) 0.020(9) -0.005(8) 0.036(12) -0.058(13)
C35 0.18(3) 0.062(13) 0.023(9) 0.013(9) 0.002(12) -0.088(16)
C36 0.124(17) 0.104(16) 0.028(9) 0.013(10) -0.023(10) -0.098(14)
C37 0.17(3) 0.102(19) 0.025(10) 0.001(11) -0.010(13) -0.078(19)
C38 0.050(11) 0.050(12) 0.050(11) 0.000(9) 0.012(10) 0.000(9)
C39 0.19(3) 0.044(13) 0.031(10) -0.017(9) 0.014(14) -0.044(16)
C40 0.114(18) 0.105(16) 0.037(10) 0.016(10) -0.008(10) -0.078(14)
C41 0.16(2) 0.19(3) 0.065(13) 0.035(16) -0.015(14) -0.15(2)
C42 0.22(3) 0.024(10) 0.053(12) -0.011(9) 0.060(16) -0.041(14)
C27A 0.08(2) 0.072(19) 0.004(12) 0.014(12) -0.005(12) -0.006(15)
C31A 0.002(8) 0.002(12) 0.002(8) 0.000(8) 0.001(6) 0.000(7)
C27B 0.05(8) 0.05(9) 0.05(14) 0.00(9) 0.01(11) 0.00(6)
C31B 0.05(9) 0.05(15) 0.05(8) 0.00(8) 0.01(6) 0.00(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C1 2.047(11) . ?
Ga1 Cl2 2.212(4) . ?
Ga1 Cl1 2.241(4) . ?
Ga1 Ga2 2.4243(17) . ?
Ga2 C22 2.062(13) . ?
Ga2 Cl3 2.237(3) . ?
Ga2 Cl4 2.248(3) . ?
N1 C1 1.343(14) . ?
N1 C2 1.412(15) . ?
N1 C4 1.462(14) . ?
N2 C1 1.354(15) . ?
N2 C3 1.372(15) . ?
N2 C13 1.456(14) . ?
N3 C22 1.358(17) . ?
N3 C23 1.375(18) . ?
N3 C25 1.48(2) . ?
N4 C22 1.326(17) . ?
N4 C24 1.361(18) . ?
N4 C34 1.47(2) . ?
C2 C3 1.392(19) . ?
C4 C9 1.354(16) . ?
C4 C5 1.378(17) . ?
C5 C6 1.405(18) . ?
C5 C10 1.483(19) . ?
C6 C7 1.37(2) . ?
C7 C8 1.417(19) . ?
C7 C11 1.47(2) . ?
C8 C9 1.433(17) . ?
C9 C12 1.490(17) . ?
C13 C14 1.378(16) . ?
C13 C18 1.379(16) . ?
C14 C15 1.361(16) . ?
C14 C19 1.509(16) . ?
C15 C16 1.381(18) . ?
C16 C17 1.39(2) . ?
C16 C20 1.54(2) . ?
C17 C18 1.399(19) . ?
C18 C21 1.49(2) . ?
C23 C24 1.39(3) . ?
C25 C26 1.352(17) . ?
C25 C30 1.50(2) . ?
C26 C27B 1.2(2) . ?
C26 C31B 1.4(2) . ?
C26 C31A 1.45(3) . ?
C26 C27A 1.56(6) . ?
C28 C27B 1.3(2) . ?
C28 C29 1.35(3) . ?
C28 C27A 1.35(5) . ?
C28 C32 1.56(3) . ?
C29 C30 1.46(3) . ?
C30 C33 1.44(3) . ?
C34 C39 1.31(3) . ?
C34 C35 1.34(3) . ?
C35 C36 1.46(3) . ?
C35 C40 1.52(2) . ?
C36 C37 1.28(2) . ?
C37 C38 1.33(3) . ?
C37 C41 1.54(3) . ?
C38 C39 1.21(3) . ?
C39 C42 1.56(3) . ?

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
C1 Ga1 Cl2 101.7(3) . . ?
C1 Ga1 Cl1 104.7(3) . . ?
Cl2 Ga1 Cl1 103.57(17) . . ?
C1 Ga1 Ga2 120.3(3) . . ?
Cl2 Ga1 Ga2 122.17(11) . . ?
Cl1 Ga1 Ga2 102.07(11) . . ?
C22 Ga2 Cl3 97.5(4) . . ?
C22 Ga2 Cl4 105.8(4) . . ?
Cl3 Ga2 Cl4 102.33(12) . . ?
C22 Ga2 Ga1 121.3(3) . . ?
Cl3 Ga2 Ga1 124.45(11) . . ?
Cl4 Ga2 Ga1 103.01(10) . . ?
C1 N1 C2 112.7(10) . . ?
C1 N1 C4 129.0(9) . . ?
C2 N1 C4 118.3(9) . . ?
C1 N2 C3 112.2(10) . . ?
C1 N2 C13 128.3(10) . . ?
C3 N2 C13 119.4(10) . . ?
C22 N3 C23 111.4(13) . . ?
C22 N3 C25 128.4(11) . . ?
C23 N3 C25 119.7(12) . . ?
C22 N4 C24 112.9(14) . . ?
C22 N4 C34 127.5(12) . . ?
C24 N4 C34 119.2(15) . . ?
N1 C1 N2 104.3(9) . . ?
N1 C1 Ga1 132.2(9) . . ?
N2 C1 Ga1 123.3(8) . . ?
C3 C2 N1 103.7(11) . . ?
N2 C3 C2 107.0(11) . . ?
C9 C4 C5 125.8(11) . . ?
C9 C4 N1 117.8(11) . . ?
C5 C4 N1 116.0(11) . . ?
C4 C5 C6 115.8(12) . . ?
C4 C5 C10 124.2(12) . . ?
C6 C5 C10 119.8(12) . . ?
C7 C6 C5 123.2(12) . . ?
C6 C7 C8 117.9(12) . . ?
C6 C7 C11 124.0(13) . . ?
C8 C7 C11 118.1(14) . . ?
C7 C8 C9 120.6(13) . . ?
C4 C9 C8 116.6(11) . . ?
C4 C9 C12 123.5(11) . . ?
C8 C9 C12 119.8(12) . . ?
C14 C13 C18 123.5(11) . . ?
C14 C13 N2 116.6(10) . . ?
C18 C13 N2 119.6(11) . . ?
C15 C14 C13 117.6(11) . . ?
C15 C14 C19 120.4(10) . . ?
C13 C14 C19 122.0(10) . . ?
C14 C15 C16 122.1(12) . . ?
C15 C16 C17 118.9(12) . . ?
C15 C16 C20 121.2(17) . . ?
C17 C16 C20 119.6(14) . . ?
C16 C17 C18 120.6(12) . . ?
C13 C18 C17 117.1(13) . . ?
C13 C18 C21 122.1(12) . . ?
C17 C18 C21 120.8(12) . . ?
N4 C22 N3 104.4(12) . . ?
N4 C22 Ga2 130.0(10) . . ?
N3 C22 Ga2 125.2(10) . . ?
N3 C23 C24 105.2(14) . . ?
N4 C24 C23 105.7(16) . . ?
C26 C25 N3 117.5(11) . . ?
C26 C25 C30 119.5(14) . . ?
N3 C25 C30 122.8(15) . . ?
C27B C26 C25 110(10) . . ?
C27B C26 C31B 140(10) . . ?
C25 C26 C31B 110(10) . . ?
C27B C26 C31A 128(10) . . ?
C25 C26 C31A 121.5(14) . . ?
C31B C26 C31A 17(10) . . ?
C27B C26 C27A 17(10) . . ?
C25 C26 C27A 122.1(19) . . ?
C31B C26 C27A 125(10) . . ?
C31A C26 C27A 116(2) . . ?
C27B C28 C29 109(10) . . ?
C27B C28 C27A 22(10) . . ?
C29 C28 C27A 128(3) . . ?
C27B C28 C32 132(10) . . ?
C29 C28 C32 118.9(19) . . ?
C27A C28 C32 113(3) . . ?
C28 C29 C30 120.3(17) . . ?
C33 C30 C29 121.3(18) . . ?
C33 C30 C25 121.7(16) . . ?
C29 C30 C25 116.3(15) . . ?
C39 C34 C35 122(2) . . ?
C39 C34 N4 120(3) . . ?
C35 C34 N4 117.3(15) . . ?
C34 C35 C36 117.3(17) . . ?
C34 C35 C40 124.4(19) . . ?
C36 C35 C40 118(2) . . ?
C37 C36 C35 122(2) . . ?
C36 C37 C38 105(2) . . ?
C36 C37 C41 125(3) . . ?
C38 C37 C41 129(2) . . ?
C39 C38 C37 145(2) . . ?
C38 C39 C34 108(3) . . ?
C38 C39 C42 132(2) . . ?
C34 C39 C42 120(2) . . ?
C28 C27A C26 112(3) . . ?
C26 C27B C28 142(10) . . ?

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.329
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.149

#===END

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 830950'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            (GaBr3(IMes))
_chemical_formula_moiety         'C21 H24 Br3 Ga N2'
_chemical_formula_sum            'C21 H23 Br3 Ga N2'
_chemical_compound_source        toluene
_chemical_melting_point          561

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         613.87

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_int_tables_number      29
_chemical_absolute_configuration ?

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

_cell_length_a                   16.4429(5)
_cell_length_b                   16.6293(5)
_cell_length_c                   17.4316(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4766.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    6.193
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75609
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_sigmaI/netI    0.2106
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         30.55
_reflns_number_total             13580
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker AXS Collect Software'
_computing_cell_refinement       'Bruker Scalepack'
_computing_data_reduction        X-Seed
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2010'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.283(16)
_refine_ls_number_reflns         13580
_refine_ls_number_parameters     499
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10177(5) 0.59852(5) 0.03022(6) 0.0392(2) Uani 1 1 d . . .
Br2 Br 0.07643(5) 0.37709(5) 0.00603(6) 0.0391(3) Uani 1 1 d . . .
Br3 Br 0.19298(6) 0.45707(6) 0.17533(5) 0.0400(2) Uani 1 1 d . . .
Br4 Br 0.33454(5) 0.87265(5) 0.24366(6) 0.0418(3) Uani 1 1 d . . .
Br5 Br 0.34334(6) 1.09707(6) 0.24967(6) 0.0417(3) Uani 1 1 d . . .
Br6 Br 0.44245(7) 0.98852(7) 0.08716(6) 0.0549(3) Uani 1 1 d . . .
Ga1 Ga 0.16635(5) 0.47626(5) 0.04614(5) 0.0207(2) Uani 1 1 d . . .
Ga2 Ga 0.41580(5) 0.98310(5) 0.21807(5) 0.0220(2) Uani 1 1 d . . .
N1 N 0.3220(4) 0.5338(4) -0.0304(5) 0.0286(18) Uani 1 1 d . . .
N2 N 0.3161(4) 0.4040(4) -0.0289(4) 0.0286(18) Uani 1 1 d . . .
N3 N 0.5613(4) 0.9119(4) 0.2978(4) 0.0254(17) Uani 1 1 d . . .
N4 N 0.5734(4) 1.0401(4) 0.2891(4) 0.0251(17) Uani 1 1 d . . .
C1 C 0.2731(5) 0.4706(4) -0.0094(5) 0.0172(18) Uani 1 1 d . . .
C2 C 0.3931(7) 0.5054(6) -0.0621(8) 0.045(3) Uani 1 1 d . . .
H2 H 0.4366 0.5368 -0.0818 0.053 Uiso 1 1 calc R . .
C3 C 0.3893(5) 0.4248(6) -0.0597(6) 0.043(3) Uani 1 1 d . . .
H3 H 0.4303 0.3886 -0.0766 0.051 Uiso 1 1 calc R . .
C4 C 0.3045(5) 0.6196(5) -0.0259(5) 0.0229(19) Uani 1 1 d . . .
C5 C 0.3236(4) 0.6609(5) 0.0405(5) 0.029(2) Uani 1 1 d . . .
C6 C 0.3087(5) 0.7419(5) 0.0416(6) 0.034(2) Uani 1 1 d . . .
H6 H 0.3212 0.7714 0.0868 0.041 Uiso 1 1 calc R . .
C7 C 0.2765(6) 0.7824(5) -0.0202(7) 0.046(3) Uani 1 1 d . . .
C8 C 0.2596(6) 0.7369(6) -0.0870(6) 0.040(3) Uani 1 1 d . . .
H8 H 0.2382 0.7637 -0.1307 0.048 Uiso 1 1 calc R . .
C9 C 0.2729(5) 0.6564(5) -0.0910(5) 0.027(2) Uani 1 1 d . . .
C10 C 0.3584(6) 0.6172(6) 0.1105(6) 0.049(3) Uani 1 1 d . . .
H10A H 0.3893 0.6553 0.1420 0.074 Uiso 1 1 calc R . .
H10B H 0.3943 0.5737 0.0935 0.074 Uiso 1 1 calc R . .
H10C H 0.3138 0.5946 0.1410 0.074 Uiso 1 1 calc R . .
C11 C 0.2627(6) 0.8706(5) -0.0169(7) 0.055(3) Uani 1 1 d . . .
H11A H 0.2574 0.8875 0.0368 0.082 Uiso 1 1 calc R . .
H11B H 0.2127 0.8840 -0.0447 0.082 Uiso 1 1 calc R . .
H11C H 0.3088 0.8986 -0.0405 0.082 Uiso 1 1 calc R . .
C12 C 0.2550(7) 0.6097(6) -0.1636(6) 0.048(3) Uani 1 1 d . . .
H12A H 0.2352 0.6467 -0.2033 0.072 Uiso 1 1 calc R . .
H12B H 0.2133 0.5690 -0.1531 0.072 Uiso 1 1 calc R . .
H12C H 0.3047 0.5833 -0.1815 0.072 Uiso 1 1 calc R . .
C13 C 0.2898(4) 0.3223(4) -0.0200(5) 0.022(2) Uani 1 1 d . . .
C14 C 0.2442(5) 0.2878(4) -0.0796(5) 0.0207(19) Uani 1 1 d . . .
C15 C 0.2209(5) 0.2087(5) -0.0691(5) 0.034(2) Uani 1 1 d . . .
H15 H 0.1883 0.1842 -0.1075 0.040 Uiso 1 1 calc R . .
C16 C 0.2423(5) 0.1632(5) -0.0059(6) 0.028(2) Uani 1 1 d . . .
C17 C 0.2899(5) 0.2011(5) 0.0484(6) 0.037(2) Uani 1 1 d . . .
H17 H 0.3078 0.1701 0.0909 0.044 Uiso 1 1 calc R . .
C18 C 0.3129(5) 0.2795(5) 0.0454(6) 0.029(2) Uani 1 1 d . . .
C19 C 0.2227(6) 0.3334(6) -0.1520(5) 0.042(3) Uani 1 1 d . . .
H19A H 0.2727 0.3500 -0.1782 0.063 Uiso 1 1 calc R . .
H19B H 0.1906 0.3811 -0.1386 0.063 Uiso 1 1 calc R . .
H19C H 0.1908 0.2986 -0.1860 0.063 Uiso 1 1 calc R . .
C20 C 0.2156(6) 0.0780(5) 0.0027(6) 0.050(3) Uani 1 1 d . . .
H20A H 0.1572 0.0764 0.0134 0.075 Uiso 1 1 calc R . .
H20B H 0.2453 0.0529 0.0452 0.075 Uiso 1 1 calc R . .
H20C H 0.2269 0.0486 -0.0448 0.075 Uiso 1 1 calc R . .
C21 C 0.3673(6) 0.3172(6) 0.1045(6) 0.051(3) Uani 1 1 d . . .
H21A H 0.3353 0.3533 0.1371 0.076 Uiso 1 1 calc R . .
H21B H 0.4103 0.3478 0.0789 0.076 Uiso 1 1 calc R . .
H21C H 0.3918 0.2750 0.1362 0.076 Uiso 1 1 calc R . .
C22 C 0.5238(5) 0.9787(5) 0.2749(5) 0.0197(19) Uani 1 1 d . . .
C23 C 0.6390(5) 0.9325(6) 0.3260(6) 0.043(3) Uani 1 1 d . . .
H23 H 0.6788 0.8966 0.3457 0.052 Uiso 1 1 calc R . .
C24 C 0.6458(6) 1.0125(6) 0.3197(7) 0.039(3) Uani 1 1 d . . .
H24 H 0.6916 1.0442 0.3336 0.047 Uiso 1 1 calc R . .
C25 C 0.5347(4) 0.8287(5) 0.2937(5) 0.026(2) Uani 1 1 d . . .
C26 C 0.4934(5) 0.7959(5) 0.3564(5) 0.029(2) Uani 1 1 d . . .
C27 C 0.4712(5) 0.7183(5) 0.3517(5) 0.031(2) Uani 1 1 d . . .
H27 H 0.4417 0.6953 0.3931 0.037 Uiso 1 1 calc R . .
C28 C 0.4894(5) 0.6705(5) 0.2891(6) 0.035(2) Uani 1 1 d . . .
C29 C 0.5317(5) 0.7049(5) 0.2282(6) 0.034(2) Uani 1 1 d . . .
H29 H 0.5439 0.6731 0.1845 0.040 Uiso 1 1 calc R . .
C30 C 0.5559(5) 0.7831(5) 0.2299(5) 0.027(2) Uani 1 1 d . . .
C31 C 0.4741(6) 0.8483(6) 0.4265(6) 0.048(3) Uani 1 1 d . . .
H31A H 0.4355 0.8201 0.4598 0.072 Uiso 1 1 calc R . .
H31B H 0.4502 0.8993 0.4095 0.072 Uiso 1 1 calc R . .
H31C H 0.5244 0.8591 0.4550 0.072 Uiso 1 1 calc R . .
C32 C 0.4672(6) 0.5831(5) 0.2863(6) 0.047(3) Uani 1 1 d . . .
H32A H 0.4431 0.5671 0.3354 0.071 Uiso 1 1 calc R . .
H32B H 0.5161 0.5510 0.2766 0.071 Uiso 1 1 calc R . .
H32C H 0.4277 0.5740 0.2450 0.071 Uiso 1 1 calc R . .
C33 C 0.6028(6) 0.8181(6) 0.1614(6) 0.047(3) Uani 1 1 d . . .
H33A H 0.6106 0.7761 0.1226 0.071 Uiso 1 1 calc R . .
H33B H 0.6558 0.8378 0.1787 0.071 Uiso 1 1 calc R . .
H33C H 0.5717 0.8626 0.1390 0.071 Uiso 1 1 calc R . .
C34 C 0.5576(5) 1.1248(5) 0.2795(6) 0.026(2) Uani 1 1 d . . .
C35 C 0.5815(5) 1.1627(5) 0.2097(5) 0.030(2) Uani 1 1 d . . .
C36 C 0.5661(5) 1.2437(5) 0.2067(6) 0.039(3) Uani 1 1 d . . .
H36 H 0.5810 1.2715 0.1612 0.047 Uiso 1 1 calc R . .
C37 C 0.5300(5) 1.2884(5) 0.2653(6) 0.036(2) Uani 1 1 d . . .
C38 C 0.5100(6) 1.2472(5) 0.3315(6) 0.035(2) Uani 1 1 d . . .
H38 H 0.4867 1.2763 0.3730 0.042 Uiso 1 1 calc R . .
C39 C 0.5224(5) 1.1654(5) 0.3398(5) 0.026(2) Uani 1 1 d . . .
C40 C 0.6204(5) 1.1188(5) 0.1477(6) 0.042(3) Uani 1 1 d . . .
H40A H 0.5814 1.0814 0.1249 0.063 Uiso 1 1 calc R . .
H40B H 0.6670 1.0887 0.1680 0.063 Uiso 1 1 calc R . .
H40C H 0.6393 1.1568 0.1086 0.063 Uiso 1 1 calc R . .
C41 C 0.5124(6) 1.3753(6) 0.2557(6) 0.055(3) Uani 1 1 d . . .
H41A H 0.4603 1.3820 0.2291 0.082 Uiso 1 1 calc R . .
H41B H 0.5558 1.4004 0.2255 0.082 Uiso 1 1 calc R . .
H41C H 0.5095 1.4011 0.3062 0.082 Uiso 1 1 calc R . .
C42 C 0.4985(6) 1.1241(6) 0.4123(5) 0.039(2) Uani 1 1 d . . .
H42A H 0.4642 1.0776 0.4003 0.059 Uiso 1 1 calc R . .
H42B H 0.4682 1.1616 0.4449 0.059 Uiso 1 1 calc R . .
H42C H 0.5474 1.1061 0.4394 0.059 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0417(5) 0.0293(5) 0.0468(6) 0.0045(5) 0.0088(5) 0.0104(4)
Br2 0.0305(5) 0.0374(6) 0.0494(6) -0.0131(5) 0.0014(4) -0.0028(4)
Br3 0.0477(6) 0.0498(6) 0.0225(5) 0.0064(5) -0.0008(5) -0.0043(5)
Br4 0.0325(5) 0.0312(6) 0.0617(7) 0.0051(5) -0.0099(5) -0.0046(4)
Br5 0.0395(5) 0.0395(6) 0.0462(7) -0.0086(5) -0.0061(5) 0.0090(4)
Br6 0.0498(6) 0.0932(9) 0.0219(6) -0.0101(6) 0.0009(5) -0.0036(6)
Ga1 0.0222(5) 0.0209(5) 0.0189(5) 0.0006(4) 0.0016(4) 0.0015(4)
Ga2 0.0191(5) 0.0265(5) 0.0203(6) -0.0053(4) -0.0020(4) 0.0014(4)
N1 0.021(4) 0.024(4) 0.041(5) -0.001(3) 0.005(3) 0.004(3)
N2 0.026(4) 0.024(4) 0.036(5) 0.001(3) 0.007(3) 0.006(3)
N3 0.019(4) 0.033(4) 0.024(4) -0.001(3) -0.002(3) 0.003(3)
N4 0.022(4) 0.029(4) 0.023(4) -0.007(3) -0.006(3) -0.003(3)
C1 0.021(4) 0.016(5) 0.015(5) -0.002(3) 0.001(4) -0.006(3)
C2 0.026(6) 0.045(7) 0.063(9) -0.005(5) 0.023(6) -0.010(4)
C3 0.026(5) 0.035(6) 0.067(8) -0.006(5) 0.009(5) 0.006(4)
C4 0.026(4) 0.019(5) 0.024(5) 0.002(4) 0.000(4) -0.005(4)
C5 0.024(4) 0.037(5) 0.026(5) -0.005(4) 0.001(4) -0.020(4)
C6 0.046(6) 0.025(5) 0.031(6) -0.004(5) 0.007(5) -0.013(4)
C7 0.046(6) 0.023(6) 0.068(8) 0.009(5) 0.016(6) -0.005(4)
C8 0.044(6) 0.048(7) 0.026(6) 0.012(5) -0.002(5) -0.009(5)
C9 0.036(5) 0.020(5) 0.025(5) -0.004(4) -0.001(4) 0.000(4)
C10 0.062(7) 0.058(7) 0.028(6) 0.003(5) -0.013(5) -0.016(5)
C11 0.058(7) 0.026(6) 0.080(9) -0.006(5) 0.034(6) -0.010(5)
C12 0.055(6) 0.067(7) 0.023(5) -0.010(5) -0.008(5) -0.001(6)
C13 0.021(4) 0.008(4) 0.038(6) 0.003(4) 0.016(4) 0.003(3)
C14 0.026(4) 0.018(4) 0.019(5) 0.004(4) 0.006(4) 0.001(4)
C15 0.043(6) 0.031(6) 0.027(5) -0.013(4) 0.004(4) 0.002(4)
C16 0.033(5) 0.018(5) 0.033(6) 0.006(4) 0.008(4) 0.013(4)
C17 0.041(5) 0.031(5) 0.037(6) 0.015(5) 0.008(5) 0.014(4)
C18 0.034(5) 0.024(5) 0.029(5) 0.000(4) -0.003(5) 0.012(4)
C19 0.057(7) 0.042(6) 0.028(6) -0.005(5) -0.002(5) 0.002(5)
C20 0.076(7) 0.020(5) 0.054(7) 0.000(5) -0.003(6) 0.008(5)
C21 0.053(6) 0.049(7) 0.050(8) 0.000(6) -0.020(6) 0.004(5)
C22 0.014(4) 0.020(5) 0.025(5) -0.005(4) 0.002(4) 0.009(4)
C23 0.025(5) 0.049(7) 0.055(7) -0.010(6) -0.021(5) 0.006(5)
C24 0.028(6) 0.030(6) 0.059(8) -0.005(5) -0.015(5) 0.007(4)
C25 0.013(4) 0.023(5) 0.042(6) 0.002(4) -0.005(4) 0.003(3)
C26 0.026(5) 0.026(5) 0.034(6) 0.007(4) 0.001(4) 0.008(4)
C27 0.022(5) 0.033(6) 0.038(6) 0.010(5) -0.001(4) 0.010(4)
C28 0.035(5) 0.022(5) 0.049(7) 0.007(5) -0.003(5) 0.011(4)
C29 0.027(5) 0.022(5) 0.052(7) -0.006(5) 0.007(5) 0.004(4)
C30 0.027(5) 0.022(5) 0.033(6) -0.008(4) 0.005(4) 0.006(4)
C31 0.063(7) 0.048(7) 0.032(6) -0.006(5) 0.017(5) 0.002(5)
C32 0.055(6) 0.034(6) 0.053(7) 0.004(5) -0.014(5) 0.005(5)
C33 0.044(6) 0.049(6) 0.048(7) 0.005(5) 0.017(5) 0.007(5)
C34 0.020(4) 0.016(5) 0.042(6) -0.002(4) -0.006(4) 0.000(4)
C35 0.027(5) 0.035(6) 0.028(5) -0.006(4) -0.007(4) -0.003(4)
C36 0.045(6) 0.038(6) 0.035(6) 0.007(5) -0.005(5) -0.019(5)
C37 0.039(5) 0.024(5) 0.044(7) -0.001(5) -0.014(5) -0.011(4)
C38 0.046(6) 0.030(6) 0.029(6) -0.016(5) -0.001(5) 0.003(4)
C39 0.028(5) 0.024(5) 0.025(5) -0.002(4) -0.003(4) -0.003(4)
C40 0.036(5) 0.047(6) 0.042(6) 0.004(5) 0.006(5) -0.002(5)
C41 0.073(7) 0.038(7) 0.054(8) -0.007(5) -0.011(6) -0.012(5)
C42 0.045(6) 0.048(6) 0.023(5) 0.008(5) -0.005(4) 0.010(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.3103(12) . ?
Br2 Ga1 2.3226(12) . ?
Br3 Ga1 2.3162(14) . ?
Br4 Ga2 2.3148(13) . ?
Br5 Ga2 2.3054(13) . ?
Br6 Ga2 2.3253(15) . ?
Ga1 C1 2.006(8) . ?
Ga2 C22 2.034(8) . ?
N1 C1 1.373(10) . ?
N1 C2 1.376(12) . ?
N1 C4 1.458(10) . ?
N2 C1 1.358(10) . ?
N2 C3 1.363(11) . ?
N2 C13 1.435(10) . ?
N3 C22 1.333(10) . ?
N3 C23 1.411(11) . ?
N3 C25 1.453(10) . ?
N4 C22 1.330(10) . ?
N4 C24 1.384(12) . ?
N4 C34 1.441(10) . ?
C2 C3 1.343(12) . ?
C4 C5 1.381(12) . ?
C4 C9 1.390(12) . ?
C5 C6 1.371(11) . ?
C5 C10 1.531(12) . ?
C6 C7 1.376(14) . ?
C7 C8 1.417(14) . ?
C7 C11 1.486(12) . ?
C8 C9 1.358(12) . ?
C9 C12 1.515(12) . ?
C13 C18 1.397(12) . ?
C13 C14 1.403(12) . ?
C14 C15 1.382(11) . ?
C14 C19 1.514(12) . ?
C15 C16 1.381(12) . ?
C16 C17 1.380(13) . ?
C16 C20 1.492(11) . ?
C17 C18 1.359(11) . ?
C18 C21 1.501(13) . ?
C23 C24 1.340(13) . ?
C25 C30 1.390(12) . ?
C25 C26 1.397(12) . ?
C26 C27 1.344(11) . ?
C26 C31 1.534(12) . ?
C27 C28 1.383(13) . ?
C28 C29 1.392(13) . ?
C28 C32 1.500(12) . ?
C29 C30 1.360(11) . ?
C30 C33 1.536(12) . ?
C34 C39 1.377(12) . ?
C34 C35 1.427(13) . ?
C35 C36 1.372(11) . ?
C35 C40 1.451(12) . ?
C36 C37 1.396(13) . ?
C37 C38 1.381(13) . ?
C37 C41 1.484(12) . ?
C38 C39 1.384(11) . ?
C39 C42 1.490(12) . ?

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
C1 Ga1 Br1 112.6(2) . . ?
C1 Ga1 Br3 107.3(2) . . ?
Br1 Ga1 Br3 108.96(5) . . ?
C1 Ga1 Br2 112.2(2) . . ?
Br1 Ga1 Br2 107.22(5) . . ?
Br3 Ga1 Br2 108.37(5) . . ?
C22 Ga2 Br5 111.3(2) . . ?
C22 Ga2 Br4 112.4(2) . . ?
Br5 Ga2 Br4 107.93(5) . . ?
C22 Ga2 Br6 108.4(2) . . ?
Br5 Ga2 Br6 107.46(6) . . ?
Br4 Ga2 Br6 109.19(5) . . ?
C1 N1 C2 110.0(7) . . ?
C1 N1 C4 128.2(7) . . ?
C2 N1 C4 121.7(7) . . ?
C1 N2 C3 110.7(7) . . ?
C1 N2 C13 126.1(7) . . ?
C3 N2 C13 123.3(7) . . ?
C22 N3 C23 108.7(7) . . ?
C22 N3 C25 129.8(7) . . ?
C23 N3 C25 121.4(7) . . ?
C22 N4 C24 110.2(7) . . ?
C22 N4 C34 128.1(7) . . ?
C24 N4 C34 121.6(7) . . ?
N2 C1 N1 104.6(7) . . ?
N2 C1 Ga1 127.9(5) . . ?
N1 C1 Ga1 127.3(6) . . ?
C3 C2 N1 106.9(8) . . ?
C2 C3 N2 107.8(8) . . ?
C5 C4 C9 123.4(8) . . ?
C5 C4 N1 119.1(8) . . ?
C9 C4 N1 117.4(7) . . ?
C6 C5 C4 117.3(8) . . ?
C6 C5 C10 121.5(8) . . ?
C4 C5 C10 121.1(8) . . ?
C5 C6 C7 122.7(9) . . ?
C6 C7 C8 117.2(8) . . ?
C6 C7 C11 120.8(10) . . ?
C8 C7 C11 121.9(10) . . ?
C9 C8 C7 122.4(9) . . ?
C8 C9 C4 116.9(8) . . ?
C8 C9 C12 121.0(8) . . ?
C4 C9 C12 122.0(7) . . ?
C18 C13 C14 122.8(7) . . ?
C18 C13 N2 119.2(8) . . ?
C14 C13 N2 117.9(7) . . ?
C15 C14 C13 116.0(8) . . ?
C15 C14 C19 121.5(8) . . ?
C13 C14 C19 122.5(7) . . ?
C16 C15 C14 123.8(9) . . ?
C17 C16 C15 116.1(8) . . ?
C17 C16 C20 122.1(8) . . ?
C15 C16 C20 121.8(9) . . ?
C18 C17 C16 124.8(9) . . ?
C17 C18 C13 116.3(8) . . ?
C17 C18 C21 122.7(8) . . ?
C13 C18 C21 120.7(8) . . ?
N4 C22 N3 107.5(7) . . ?
N4 C22 Ga2 126.8(6) . . ?
N3 C22 Ga2 125.4(6) . . ?
C24 C23 N3 106.8(8) . . ?
C23 C24 N4 106.8(8) . . ?
C30 C25 C26 122.4(8) . . ?
C30 C25 N3 118.8(8) . . ?
C26 C25 N3 118.7(8) . . ?
C27 C26 C25 117.3(8) . . ?
C27 C26 C31 122.6(8) . . ?
C25 C26 C31 120.1(8) . . ?
C26 C27 C28 122.7(9) . . ?
C27 C28 C29 118.3(8) . . ?
C27 C28 C32 122.0(9) . . ?
C29 C28 C32 119.7(9) . . ?
C30 C29 C28 121.6(9) . . ?
C29 C30 C25 117.7(8) . . ?
C29 C30 C33 119.5(8) . . ?
C25 C30 C33 122.9(7) . . ?
C39 C34 C35 123.4(8) . . ?
C39 C34 N4 117.8(8) . . ?
C35 C34 N4 118.8(8) . . ?
C36 C35 C34 114.5(8) . . ?
C36 C35 C40 123.2(9) . . ?
C34 C35 C40 122.3(8) . . ?
C35 C36 C37 125.0(9) . . ?
C38 C37 C36 116.7(8) . . ?
C38 C37 C41 122.1(9) . . ?
C36 C37 C41 121.2(9) . . ?
C37 C38 C39 122.6(9) . . ?
C34 C39 C38 117.7(8) . . ?
C34 C39 C42 122.2(8) . . ?
C38 C39 C42 120.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.156

#===END