#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012941.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_7012941
loop_
_publ_author_name
'Nogai, Stefan D.'
'Schmidbaur, Hubert'
_publ_section_title
;
 Preparation and structure of soluble complexes of the ternary
 compounds GaSBr and GaSeBr
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2488
_journal_paper_doi               10.1039/b302815a
_journal_year                    2003
_chemical_formula_sum            'C27 H39 Br3 Ga3 N3 S3'
_chemical_formula_weight         950.68
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1740(2)
_cell_length_b                   14.5494(3)
_cell_length_c                   21.0291(5)
_cell_measurement_reflns_used    97033
_cell_measurement_temperature    143(2)
_cell_volume                     3724.77(13)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       XPRESS
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97033
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    5.562
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   delabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0561
_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)+(0.0000P)²+4.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                6755
_reflns_number_total             8278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302815a.txt
_cod_data_source_block           nog9
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7012941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 -0.87991(6) -0.62606(5) -0.04948(4) 0.03411(18) Uani 1 1 d . . .
Br1 Br -1.02379(7) -0.61662(6) -0.12302(4) 0.0573(2) Uani 1 1 d . . .
Ga2 Ga -0.81228(6) -0.50196(5) 0.08706(3) 0.03304(17) Uani 1 1 d . . .
Br2 Br -0.67880(6) -0.59388(6) 0.13525(4) 0.0534(2) Uani 1 1 d . . .
Ga3 Ga -0.73920(7) -0.42846(5) -0.05930(4) 0.0396(2) Uani 1 1 d . . .
Br3 Br -0.60385(8) -0.34439(6) -0.11314(5) 0.0663(3) Uani 1 1 d . . .
S3 S -0.71822(14) -0.57555(12) -0.08294(9) 0.0410(4) Uani 1 1 d . . .
S1 S -0.94759(14) -0.57851(14) 0.04213(9) 0.0431(5) Uani 1 1 d . . .
S2 S -0.74762(17) -0.37695(13) 0.03934(9) 0.0456(5) Uani 1 1 d . . .
N11 N -0.8590(4) -0.7636(4) -0.0441(3) 0.0323(13) Uani 1 1 d . . .
C12 C -0.7581(6) -0.7999(5) -0.0400(4) 0.048(2) Uani 1 1 d . . .
H12A H -0.6965 -0.7599 -0.0380 0.057 Uiso 1 1 calc R . .
C13 C -0.7414(6) -0.8927(5) -0.0388(4) 0.053(2) Uani 1 1 d . . .
H13A H -0.6686 -0.9155 -0.0348 0.064 Uiso 1 1 calc R . .
C14 C -0.8265(6) -0.9536(5) -0.0431(3) 0.0381(16) Uani 1 1 d . . .
C15 C -0.9298(6) -0.9145(5) -0.0447(4) 0.0428(18) Uani 1 1 d . . .
H15A H -0.9927 -0.9531 -0.0451 0.051 Uiso 1 1 calc R . .
C16 C -0.9435(5) -0.8203(5) -0.0456(4) 0.0424(19) Uani 1 1 d . . .
H16A H -1.0157 -0.7957 -0.0474 0.051 Uiso 1 1 calc R . .
N21 N -0.8929(4) -0.4525(4) 0.1638(3) 0.0339(13) Uani 1 1 d . . .
C22 C -0.9011(6) -0.4972(5) 0.2184(3) 0.0467(18) Uani 1 1 d . . .
H22A H -0.8606 -0.5525 0.2236 0.056 Uiso 1 1 calc R . .
C23 C -0.9649(6) -0.4675(5) 0.2673(4) 0.049(2) Uani 1 1 d . . .
H23A H -0.9651 -0.5008 0.3061 0.059 Uiso 1 1 calc R . .
C24 C -1.0286(6) -0.3908(5) 0.2616(3) 0.0379(16) Uani 1 1 d . . .
C25 C -1.0190(8) -0.3445(6) 0.2054(4) 0.069(3) Uani 1 1 d . . .
H25A H -1.0591 -0.2892 0.1994 0.083 Uiso 1 1 calc R . .
C26 C -0.9526(6) -0.3763(6) 0.1575(4) 0.055(2) Uani 1 1 d . . .
H26A H -0.9490 -0.3429 0.1188 0.066 Uiso 1 1 calc R . .
N31 N -0.8737(5) -0.3858(4) -0.1075(3) 0.0433(15) Uani 1 1 d . . .
C32 C -0.9558(6) -0.3418(5) -0.0797(3) 0.0396(17) Uani 1 1 d . . .
H32A H -0.9531 -0.3317 -0.0351 0.048 Uiso 1 1 calc R . .
C33 C -1.0448(6) -0.3100(5) -0.1135(4) 0.0437(18) Uani 1 1 d . . .
H33A H -1.1012 -0.2773 -0.0920 0.052 Uiso 1 1 calc R . .
C34 C -1.0537(6) -0.3250(5) -0.1781(4) 0.0430(19) Uani 1 1 d . . .
C35 C -0.9678(8) -0.3694(7) -0.2056(4) 0.068(3) Uani 1 1 d . . .
H35A H -0.9680 -0.3795 -0.2502 0.081 Uiso 1 1 calc R . .
C36 C -0.8813(8) -0.3997(6) -0.1703(4) 0.069(3) Uani 1 1 d . . .
H36A H -0.8240 -0.4322 -0.1912 0.082 Uiso 1 1 calc R . .
C111 C -0.8088(6) -1.0566(5) -0.0476(4) 0.051(2) Uani 1 1 d . . .
C112 C -0.7084(11) -1.0873(7) -0.0135(8) 0.173(8) Uani 1 1 d . . .
H11A H -0.6434 -1.0617 -0.0345 0.260 Uiso 1 1 calc R . .
H11B H -0.7045 -1.1545 -0.0142 0.260 Uiso 1 1 calc R . .
H11C H -0.7112 -1.0658 0.0306 0.260 Uiso 1 1 calc R . .
C113 C -0.8937(14) -1.1062(8) -0.0069(9) 0.180(8) Uani 1 1 d . . .
H11D H -0.9674 -1.0939 -0.0236 0.271 Uiso 1 1 calc R . .
H11E H -0.8888 -1.0842 0.0371 0.271 Uiso 1 1 calc R . .
H11F H -0.8795 -1.1725 -0.0080 0.271 Uiso 1 1 calc R . .
C114 C -0.818(2) -1.0854(8) -0.1101(6) 0.321(19) Uani 1 1 d . . .
H11G H -0.7611 -1.0552 -0.1359 0.482 Uiso 1 1 calc R . .
H11H H -0.8905 -1.0694 -0.1266 0.482 Uiso 1 1 calc R . .
H11I H -0.8077 -1.1522 -0.1122 0.482 Uiso 1 1 calc R . .
C211 C -1.1013(7) -0.3506(6) 0.3130(3) 0.051(2) Uani 1 1 d . . .
C212 C -1.0453(8) -0.2640(7) 0.3391(5) 0.092(4) Uani 1 1 d . . .
H21A H -1.0367 -0.2190 0.3048 0.139 Uiso 1 1 calc R . .
H21B H -0.9728 -0.2802 0.3561 0.139 Uiso 1 1 calc R . .
H21C H -1.0904 -0.2376 0.3731 0.139 Uiso 1 1 calc R . .
C213 C -1.1135(9) -0.4190(7) 0.3692(4) 0.083(3) Uani 1 1 d . . .
H21D H -1.1505 -0.4749 0.3543 0.124 Uiso 1 1 calc R . .
H21E H -1.1571 -0.3905 0.4031 0.124 Uiso 1 1 calc R . .
H21F H -1.0406 -0.4349 0.3856 0.124 Uiso 1 1 calc R . .
C214 C -1.2136(6) -0.3262(7) 0.2872(4) 0.069(3) Uani 1 1 d . . .
H21G H -1.2493 -0.3818 0.2708 0.104 Uiso 1 1 calc R . .
H21H H -1.2057 -0.2813 0.2528 0.104 Uiso 1 1 calc R . .
H21I H -1.2585 -0.2998 0.3213 0.104 Uiso 1 1 calc R . .
C311 C -1.1503(7) -0.2896(6) -0.2162(4) 0.059(2) Uani 1 1 d . . .
C312 C -1.1482(8) -0.1856(7) -0.2174(4) 0.077(3) Uani 1 1 d . . .
H31A H -1.1480 -0.1620 -0.1738 0.115 Uiso 1 1 calc R . .
H31B H -1.2133 -0.1628 -0.2398 0.115 Uiso 1 1 calc R . .
H31C H -1.0818 -0.1646 -0.2395 0.115 Uiso 1 1 calc R . .
C313 C -1.1503(9) -0.3232(8) -0.2853(4) 0.089(4) Uani 1 1 d . . .
H31D H -1.1516 -0.3906 -0.2860 0.133 Uiso 1 1 calc R . .
H31E H -1.0839 -0.3012 -0.3068 0.133 Uiso 1 1 calc R . .
H31F H -1.2154 -0.2994 -0.3073 0.133 Uiso 1 1 calc R . .
C314 C -1.2575(8) -0.3211(8) -0.1848(5) 0.086(3) Uani 1 1 d . . .
H31G H -1.2584 -0.3013 -0.1402 0.128 Uiso 1 1 calc R . .
H31H H -1.2626 -0.3882 -0.1868 0.128 Uiso 1 1 calc R . .
H31I H -1.3201 -0.2938 -0.2072 0.128 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N11 Ga1 S1 107.99(17) . . ?
N11 Ga1 S3 103.55(15) . . ?
S1 Ga1 S3 120.33(8) . . ?
N11 Ga1 Br1 100.92(15) . . ?
S1 Ga1 Br1 106.20(6) . . ?
S3 Ga1 Br1 115.81(7) . . ?
N21 Ga2 S1 99.16(17) . . ?
N21 Ga2 S2 103.96(16) . . ?
S1 Ga2 S2 119.04(8) . . ?
N21 Ga2 Br2 101.28(15) . . ?
S1 Ga2 Br2 114.65(7) . . ?
S2 Ga2 Br2 114.73(6) . . ?
N31 Ga3 S2 109.20(16) . . ?
N31 Ga3 S3 106.13(18) . . ?
S2 Ga3 S3 123.03(8) . . ?
N31 Ga3 Br3 99.60(17) . . ?
S2 Ga3 Br3 108.02(6) . . ?
S3 Ga3 Br3 108.37(6) . . ?
Ga3 S3 Ga1 98.45(7) . . ?
Ga2 S1 Ga1 104.71(7) . . ?
Ga3 S2 Ga2 99.38(8) . . ?
C16 N11 C12 118.0(6) . . ?
C16 N11 Ga1 121.3(4) . . ?
C12 N11 Ga1 120.6(5) . . ?
N11 C12 C13 121.8(7) . . ?
N11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C13 C14 C15 115.1(6) . . ?
C13 C14 C111 122.5(7) . . ?
C15 C14 C111 122.4(6) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N11 C16 C15 121.8(6) . . ?
N11 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C22 N21 C26 117.0(6) . . ?
C22 N21 Ga2 123.7(5) . . ?
C26 N21 Ga2 118.8(5) . . ?
N21 C22 C23 122.9(7) . . ?
N21 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C22 C23 C24 121.2(7) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C25 115.5(7) . . ?
C23 C24 C211 125.9(7) . . ?
C25 C24 C211 118.5(7) . . ?
C24 C25 C26 121.3(7) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
N21 C26 C25 122.0(7) . . ?
N21 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C32 N31 C36 117.1(7) . . ?
C32 N31 Ga3 122.6(5) . . ?
C36 N31 Ga3 120.3(5) . . ?
N31 C32 C33 122.0(7) . . ?
N31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C35 C34 C33 115.7(7) . . ?
C35 C34 C311 122.4(7) . . ?
C33 C34 C311 121.9(7) . . ?
C34 C35 C36 121.2(8) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
N31 C36 C35 122.8(8) . . ?
N31 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C114 C111 C112 115.6(13) . . ?
C114 C111 C14 110.4(8) . . ?
C112 C111 C14 112.6(7) . . ?
C114 C111 C113 109.7(14) . . ?
C112 C111 C113 98.3(10) . . ?
C14 C111 C113 109.7(7) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C214 C211 C24 111.2(6) . . ?
C214 C211 C212 109.8(8) . . ?
C24 C211 C212 108.2(7) . . ?
C214 C211 C213 109.7(7) . . ?
C24 C211 C213 110.6(7) . . ?
C212 C211 C213 107.3(8) . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C211 C214 H21G 109.5 . . ?
C211 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C211 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C34 C311 C312 109.6(8) . . ?
C34 C311 C314 109.4(7) . . ?
C312 C311 C314 108.7(8) . . ?
C34 C311 C313 113.1(7) . . ?
C312 C311 C313 107.6(8) . . ?
C314 C311 C313 108.2(8) . . ?
C311 C312 H31A 109.5 . . ?
C311 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
C311 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
C311 C313 H31D 109.5 . . ?
C311 C313 H31E 109.5 . . ?
H31D C313 H31E 109.5 . . ?
C311 C313 H31F 109.5 . . ?
H31D C313 H31F 109.5 . . ?
H31E C313 H31F 109.5 . . ?
C311 C314 H31G 109.5 . . ?
C311 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C311 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
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 N11 2.020(5) . ?
Ga1 S1 2.206(2) . ?
Ga1 S3 2.2159(18) . ?
Ga1 Br1 2.3407(10) . ?
Ga2 N21 2.021(5) . ?
Ga2 S1 2.2015(19) . ?
Ga2 S2 2.222(2) . ?
Ga2 Br2 2.3358(10) . ?
Ga3 N31 2.023(6) . ?
Ga3 S2 2.208(2) . ?
Ga3 S3 2.212(2) . ?
Ga3 Br3 2.3438(11) . ?
N11 C16 1.320(8) . ?
N11 C12 1.340(8) . ?
C12 C13 1.365(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.367(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(9) . ?
C14 C111 1.516(9) . ?
C15 C16 1.380(10) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N21 C22 1.323(8) . ?
N21 C26 1.332(8) . ?
C22 C23 1.358(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.365(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.365(10) . ?
C24 C211 1.516(10) . ?
C25 C26 1.371(10) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N31 C32 1.323(8) . ?
N31 C36 1.341(9) . ?
C32 C33 1.376(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.360(10) . ?
C34 C311 1.513(11) . ?
C35 C36 1.361(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C111 C114 1.385(14) . ?
C111 C112 1.485(13) . ?
C111 C113 1.524(15) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C211 C214 1.513(11) . ?
C211 C212 1.534(11) . ?
C211 C213 1.552(11) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C311 C312 1.513(12) . ?
C311 C314 1.533(12) . ?
C311 C313 1.534(12) . ?
C312 H31A 0.9800 . ?
C312 H31B 0.9800 . ?
C312 H31C 0.9800 . ?
C313 H31D 0.9800 . ?
C313 H31E 0.9800 . ?
C313 H31F 0.9800 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
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
N31 Ga3 S3 Ga1 -58.33(18) . . . . ?
S2 Ga3 S3 Ga1 68.27(11) . . . . ?
Br3 Ga3 S3 Ga1 -164.53(6) . . . . ?
N11 Ga1 S3 Ga3 -164.33(17) . . . . ?
S1 Ga1 S3 Ga3 -43.73(11) . . . . ?
Br1 Ga1 S3 Ga3 86.23(8) . . . . ?
N21 Ga2 S1 Ga1 173.94(17) . . . . ?
S2 Ga2 S1 Ga1 62.29(11) . . . . ?
Br2 Ga2 S1 Ga1 -79.09(9) . . . . ?
N11 Ga1 S1 Ga2 109.32(17) . . . . ?
S3 Ga1 S1 Ga2 -9.06(12) . . . . ?
Br1 Ga1 S1 Ga2 -143.12(7) . . . . ?
N31 Ga3 S2 Ga2 98.47(19) . . . . ?
S3 Ga3 S2 Ga2 -26.78(12) . . . . ?
Br3 Ga3 S2 Ga2 -154.13(6) . . . . ?
N21 Ga2 S2 Ga3 -153.12(17) . . . . ?
S1 Ga2 S2 Ga3 -44.12(11) . . . . ?
Br2 Ga2 S2 Ga3 97.23(8) . . . . ?
S1 Ga1 N11 C16 73.2(6) . . . . ?
S3 Ga1 N11 C16 -158.1(5) . . . . ?
Br1 Ga1 N11 C16 -38.0(6) . . . . ?
S1 Ga1 N11 C12 -108.0(6) . . . . ?
S3 Ga1 N11 C12 20.6(6) . . . . ?
Br1 Ga1 N11 C12 140.8(6) . . . . ?
C16 N11 C12 C13 1.3(12) . . . . ?
Ga1 N11 C12 C13 -177.5(6) . . . . ?
N11 C12 C13 C14 1.6(13) . . . . ?
C12 C13 C14 C15 -4.0(12) . . . . ?
C12 C13 C14 C111 174.5(8) . . . . ?
C13 C14 C15 C16 3.7(12) . . . . ?
C111 C14 C15 C16 -174.7(8) . . . . ?
C12 N11 C16 C15 -1.5(11) . . . . ?
Ga1 N11 C16 C15 177.3(6) . . . . ?
C14 C15 C16 N11 -1.1(13) . . . . ?
S1 Ga2 N21 C22 88.6(6) . . . . ?
S2 Ga2 N21 C22 -148.3(6) . . . . ?
Br2 Ga2 N21 C22 -29.0(6) . . . . ?
S1 Ga2 N21 C26 -83.0(6) . . . . ?
S2 Ga2 N21 C26 40.2(6) . . . . ?
Br2 Ga2 N21 C26 159.5(5) . . . . ?
C26 N21 C22 C23 -1.3(11) . . . . ?
Ga2 N21 C22 C23 -173.0(6) . . . . ?
N21 C22 C23 C24 2.9(13) . . . . ?
C22 C23 C24 C25 -3.3(12) . . . . ?
C22 C23 C24 C211 -178.9(8) . . . . ?
C23 C24 C25 C26 2.6(14) . . . . ?
C211 C24 C25 C26 178.5(8) . . . . ?
C22 N21 C26 C25 0.5(12) . . . . ?
Ga2 N21 C26 C25 172.6(7) . . . . ?
C24 C25 C26 N21 -1.3(15) . . . . ?
S2 Ga3 N31 C32 -5.9(6) . . . . ?
S3 Ga3 N31 C32 128.7(5) . . . . ?
Br3 Ga3 N31 C32 -118.9(5) . . . . ?
S2 Ga3 N31 C36 172.5(6) . . . . ?
S3 Ga3 N31 C36 -52.9(7) . . . . ?
Br3 Ga3 N31 C36 59.5(7) . . . . ?
C36 N31 C32 C33 -1.0(11) . . . . ?
Ga3 N31 C32 C33 177.5(5) . . . . ?
N31 C32 C33 C34 1.6(12) . . . . ?
C32 C33 C34 C35 -2.3(12) . . . . ?
C32 C33 C34 C311 -179.2(7) . . . . ?
C33 C34 C35 C36 2.4(14) . . . . ?
C311 C34 C35 C36 179.3(9) . . . . ?
C32 N31 C36 C35 1.1(13) . . . . ?
Ga3 N31 C36 C35 -177.4(8) . . . . ?
C34 C35 C36 N31 -1.9(16) . . . . ?
C13 C14 C111 C114 -99.6(16) . . . . ?
C15 C14 C111 C114 78.7(16) . . . . ?
C13 C14 C111 C112 31.1(13) . . . . ?
C15 C14 C111 C112 -150.6(10) . . . . ?
C13 C14 C111 C113 139.4(11) . . . . ?
C15 C14 C111 C113 -42.2(13) . . . . ?
C23 C24 C211 C214 -134.0(8) . . . . ?
C25 C24 C211 C214 50.5(11) . . . . ?
C23 C24 C211 C212 105.3(9) . . . . ?
C25 C24 C211 C212 -70.1(11) . . . . ?
C23 C24 C211 C213 -11.9(11) . . . . ?
C25 C24 C211 C213 172.6(8) . . . . ?
C35 C34 C311 C312 -110.2(9) . . . . ?
C33 C34 C311 C312 66.5(10) . . . . ?
C35 C34 C311 C314 130.6(9) . . . . ?
C33 C34 C311 C314 -52.7(11) . . . . ?
C35 C34 C311 C313 9.9(13) . . . . ?
C33 C34 C311 C313 -173.4(8) . . . . ?
