# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s4915r
_database_code_depnum_ccdc_archive 'CCDC 1900046'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        'Gallium(III) ethylxanthate'
_chemical_formula_moiety         'C9 H15 Ga1 O3 S6'
_chemical_formula_sum            'C9 H15 Ga O3 S6'
_chemical_formula_weight         433.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ga1S6O3C3H9
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.0276(10)
_cell_length_b                   15.0276(10)
_cell_length_c                   13.1704(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2575.8(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1590
_cell_measurement_theta_min      4.3820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3289
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.043
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -27.00   1.00    1.00    --   -5.60 -61.00-121.00   40
  2  ω    -35.00  52.00   1.00    1.00    --   -5.60  57.00  90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0316783000
_diffrn_orient_matrix_UB_12      -0.0078156000
_diffrn_orient_matrix_UB_13      -0.0429035000
_diffrn_orient_matrix_UB_21      0.0415582000
_diffrn_orient_matrix_UB_22      0.0101230000
_diffrn_orient_matrix_UB_23      -0.0326271000
_diffrn_orient_matrix_UB_31      -0.0152678000
_diffrn_orient_matrix_UB_32      -0.0529266000
_diffrn_orient_matrix_UB_33      0.0001008000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1199
_reflns_number_total             1267
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+3.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.3333 0.6667 0.46652(2) 0.01669(10) Uani 1 3 d S T P . .
S1 S 0.40000(3) 0.57367(3) 0.55834(3) 0.01824(11) Uani 1 1 d . . . . .
S2 S 0.28901(3) 0.51274(3) 0.36413(3) 0.01974(11) Uani 1 1 d . . . . .
O1 O 0.35393(9) 0.40394(8) 0.46946(8) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.34713(11) 0.48754(12) 0.46175(11) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.31711(14) 0.32934(13) 0.38620(13) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.3667 0.3550 0.3293 0.031 Uiso 1 1 calc R . . . .
H2B H 0.2500 0.3178 0.3611 0.031 Uiso 1 1 calc R . . . .
C3 C 0.30619(16) 0.23128(14) 0.42716(15) 0.0317(4) Uani 1 1 d . . . . .
H3A H 0.2825 0.1797 0.3730 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.2561 0.2061 0.4827 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.3728 0.2439 0.4525 0.048 Uiso 1 1 calc GR . . . .


_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 S1 2.4122(4) 3_565 ?
Ga1 S1 2.4122(4) 2_665 ?
Ga1 S1 2.4122(4) . ?
Ga1 S2 2.4642(4) . ?
Ga1 S2 2.4642(4) 3_565 ?
Ga1 S2 2.4642(4) 2_665 ?
S1 C1 1.7020(15) . ?
S2 C1 1.7000(15) . ?
O1 C1 1.3143(19) . ?
O1 C2 1.4645(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.499(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
S1 Ga1 S1 97.068(14) 3_565 2_665 ?
S1 Ga1 S1 97.064(14) 3_565 . ?
S1 Ga1 S1 97.065(14) 2_665 . ?
S1 Ga1 S2 97.969(14) . 2_665 ?
S1 Ga1 S2 74.108(13) 2_665 2_665 ?
S1 Ga1 S2 97.970(14) 2_665 3_565 ?
S1 Ga1 S2 163.388(13) 2_665 . ?
S1 Ga1 S2 163.391(13) 3_565 2_665 ?
S1 Ga1 S2 163.389(13) . 3_565 ?
S1 Ga1 S2 74.108(13) . . ?
S1 Ga1 S2 97.968(14) 3_565 . ?
S1 Ga1 S2 74.110(13) 3_565 3_565 ?
S2 Ga1 S2 92.907(15) 3_565 2_665 ?
S2 Ga1 S2 92.908(15) 3_565 . ?
S2 Ga1 S2 92.907(15) 2_665 . ?
C1 S1 Ga1 83.96(5) . . ?
C1 S2 Ga1 82.38(5) . . ?
C1 O1 C2 119.58(12) . . ?
S2 C1 S1 119.49(9) . . ?
O1 C1 S1 116.07(11) . . ?
O1 C1 S2 124.44(11) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
O1 C2 C3 107.27(13) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
Ga1 S1 C1 S2 2.41(8) . . . . ?
Ga1 S1 C1 O1 -176.94(12) . . . . ?
Ga1 S2 C1 S1 -2.37(8) . . . . ?
Ga1 S2 C1 O1 176.93(13) . . . . ?
C1 O1 C2 C3 -163.98(14) . . . . ?
C2 O1 C1 S1 -175.60(11) . . . . ?
C2 O1 C1 S2 5.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.023
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s4917r
_database_code_depnum_ccdc_archive 'CCDC 1900051'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        'Gallium(III) i-propylxanthate'
_chemical_formula_moiety         'C12 H21 Ga O3 S6'
_chemical_formula_sum            'C12 H21 Ga O3 S6'
_chemical_formula_weight         475.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ga1S6C12O3H20
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.8900(4)
_cell_length_b                   10.9162(5)
_cell_length_c                   18.9067(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.135(4)
_cell_angle_gamma                90
_cell_volume                     2039.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.7010
_cell_measurement_theta_min      2.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.187
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   1.00    1.50    --    5.00 -31.00 -65.00   25
  2  ω     27.00  52.00   1.00    1.50    --    5.00  31.00  94.00   25
  3  ω      2.00  29.00   1.00    1.50    --    5.00  38.00-150.00   27
  4  ω     33.00  76.00   1.00    1.50    --   -5.50  38.00 -30.00   43
  5  ω     -5.00  83.00   1.00    1.50    --   -5.50  57.00 -30.00   88
  6  ω    -41.00  11.00   1.00    1.50    --   -5.50  38.00 -30.00   52
  7  ω    -92.00   9.00   1.00    1.50    --   -5.50 -57.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641896000
_diffrn_orient_matrix_UB_12      -0.0252093000
_diffrn_orient_matrix_UB_13      -0.0096688000
_diffrn_orient_matrix_UB_21      -0.0145554000
_diffrn_orient_matrix_UB_22      -0.0063313000
_diffrn_orient_matrix_UB_23      0.0362670000
_diffrn_orient_matrix_UB_31      -0.0286155000
_diffrn_orient_matrix_UB_32      0.0595626000
_diffrn_orient_matrix_UB_33      -0.0002468000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3658
_reflns_number_total             4661
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+3.1574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C10(H10)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.53152(3) 0.51533(3) 0.75443(2) 0.01902(9) Uani 1 1 d . . . . .
S1 S 0.66729(7) 0.49127(7) 0.64947(4) 0.02152(16) Uani 1 1 d . . . . .
S2 S 0.41115(7) 0.37038(7) 0.67947(4) 0.02177(16) Uani 1 1 d . . . . .
S3 S 0.40413(7) 0.47647(7) 0.85795(4) 0.02399(17) Uani 1 1 d . . . . .
S4 S 0.66363(7) 0.36360(7) 0.82494(4) 0.02183(16) Uani 1 1 d . . . . .
S5 S 0.40835(7) 0.70139(7) 0.71777(4) 0.02331(17) Uani 1 1 d . . . . .
S6 S 0.66017(7) 0.68339(7) 0.80375(4) 0.02225(17) Uani 1 1 d . . . . .
O1 O 0.5535(2) 0.3081(2) 0.57510(10) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.5297(2) 0.3293(2) 0.94354(10) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.5432(2) 0.88844(18) 0.77733(11) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.5485(3) 0.3847(3) 0.62854(14) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.6735(3) 0.3040(3) 0.53051(15) 0.0264(7) Uani 1 1 d . . . . .
H2 H 0.7564 0.3265 0.5595 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6830(4) 0.1728(4) 0.50679(19) 0.0423(9) Uani 1 1 d . . . . .
H3A H 0.6900 0.1192 0.5483 0.063 Uiso 1 1 calc GR . . . .
H3B H 0.7632 0.1625 0.4785 0.063 Uiso 1 1 calc GR . . . .
H3C H 0.6019 0.1514 0.4781 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.6523(4) 0.3942(4) 0.47086(17) 0.0391(9) Uani 1 1 d . . . . .
H4A H 0.5687 0.3741 0.4439 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.7290 0.3901 0.4396 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.6455 0.4771 0.4903 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.5365(3) 0.3832(3) 0.88108(14) 0.0212(6) Uani 1 1 d . . . . .
C6 C 0.6394(3) 0.2476(3) 0.97030(16) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.6687 0.1925 0.9315 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7569(3) 0.3223(4) 0.99801(17) 0.0380(8) Uani 1 1 d . . . . .
H7A H 0.7917 0.3722 0.9597 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.8284 0.2676 1.0165 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.7274 0.3759 1.0360 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.5730(4) 0.1733(4) 1.0270(2) 0.0488(10) Uani 1 1 d . . . . .
H8A H 0.5391 0.2285 1.0631 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.6395 0.1170 1.0488 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.4976 0.1263 1.0056 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.5344(3) 0.7704(3) 0.76600(14) 0.0191(6) Uani 1 1 d . . . . .
C10 C 0.4405(3) 0.9742(3) 0.74788(17) 0.0270(7) Uani 1 1 d . . . . .
H10 H 0.3500 0.9334 0.7448 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4803(4) 1.0137(3) 0.67553(18) 0.0360(8) Uani 1 1 d . . . . .
H11A H 0.5694 1.0530 0.6788 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.4134 1.0719 0.6560 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.4842 0.9419 0.6445 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.4392(4) 1.0770(3) 0.80125(19) 0.0381(8) Uani 1 1 d . . . . .
H12A H 0.4148 1.0443 0.8473 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.3728 1.1389 0.7857 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.5292 1.1144 0.8054 0.057 Uiso 1 1 calc GR . . . .


_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 S1 2.4512(8) . ?
Ga1 S2 2.4091(8) . ?
Ga1 S3 2.4045(8) . ?
Ga1 S4 2.4694(8) . ?
Ga1 S5 2.4549(8) . ?
Ga1 S6 2.4012(8) . ?
S1 C1 1.690(3) . ?
S2 C1 1.701(3) . ?
S3 C5 1.703(3) . ?
S4 C5 1.689(3) . ?
S5 C9 1.693(3) . ?
S6 C9 1.701(3) . ?
O1 C1 1.314(3) . ?
O1 C2 1.482(3) . ?
O2 C5 1.323(3) . ?
O2 C6 1.479(4) . ?
O3 C9 1.309(3) . ?
O3 C10 1.475(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.505(5) . ?
C2 C4 1.506(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.498(5) . ?
C6 C8 1.513(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.501(5) . ?
C10 C12 1.509(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
S1 Ga1 S4 94.03(3) . . ?
S1 Ga1 S5 98.12(3) . . ?
S2 Ga1 S1 74.16(3) . . ?
S2 Ga1 S4 96.72(3) . . ?
S2 Ga1 S5 98.53(3) . . ?
S3 Ga1 S1 163.64(3) . . ?
S3 Ga1 S2 95.77(3) . . ?
S3 Ga1 S4 74.04(3) . . ?
S3 Ga1 S5 96.10(3) . . ?
S5 Ga1 S4 162.62(3) . . ?
S6 Ga1 S1 95.62(3) . . ?
S6 Ga1 S2 166.75(3) . . ?
S6 Ga1 S3 96.02(3) . . ?
S6 Ga1 S4 92.33(3) . . ?
S6 Ga1 S5 74.20(3) . . ?
C1 S1 Ga1 82.31(10) . . ?
C1 S2 Ga1 83.41(10) . . ?
C5 S3 Ga1 83.89(10) . . ?
C5 S4 Ga1 82.13(10) . . ?
C9 S5 Ga1 82.43(10) . . ?
C9 S6 Ga1 83.95(10) . . ?
C1 O1 C2 120.7(2) . . ?
C5 O2 C6 120.8(2) . . ?
C9 O3 C10 121.5(2) . . ?
S1 C1 S2 119.57(17) . . ?
O1 C1 S1 124.9(2) . . ?
O1 C1 S2 115.5(2) . . ?
O1 C2 H2 109.8 . . ?
O1 C2 C3 105.0(3) . . ?
O1 C2 C4 108.3(2) . . ?
C3 C2 H2 109.8 . . ?
C3 C2 C4 114.1(3) . . ?
C4 C2 H2 109.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S4 C5 S3 119.83(17) . . ?
O2 C5 S3 115.5(2) . . ?
O2 C5 S4 124.6(2) . . ?
O2 C6 H6 110.0 . . ?
O2 C6 C7 110.0(3) . . ?
O2 C6 C8 103.5(3) . . ?
C7 C6 H6 110.0 . . ?
C7 C6 C8 113.3(3) . . ?
C8 C6 H6 110.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S5 C9 S6 119.35(17) . . ?
O3 C9 S5 124.7(2) . . ?
O3 C9 S6 116.0(2) . . ?
O3 C10 H10 109.9 . . ?
O3 C10 C11 109.0(3) . . ?
O3 C10 C12 104.0(2) . . ?
C11 C10 H10 109.9 . . ?
C11 C10 C12 113.9(3) . . ?
C12 C10 H10 109.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Ga1 S1 C1 S2 7.04(15) . . . . ?
Ga1 S1 C1 O1 -172.0(2) . . . . ?
Ga1 S2 C1 S1 -7.15(15) . . . . ?
Ga1 S2 C1 O1 172.0(2) . . . . ?
Ga1 S3 C5 S4 -3.30(16) . . . . ?
Ga1 S3 C5 O2 177.4(2) . . . . ?
Ga1 S4 C5 S3 3.22(16) . . . . ?
Ga1 S4 C5 O2 -177.6(3) . . . . ?
Ga1 S5 C9 S6 2.42(15) . . . . ?
Ga1 S5 C9 O3 -177.2(3) . . . . ?
Ga1 S6 C9 S5 -2.46(16) . . . . ?
Ga1 S6 C9 O3 177.2(2) . . . . ?
C1 O1 C2 C3 148.4(3) . . . . ?
C1 O1 C2 C4 -89.4(3) . . . . ?
C2 O1 C1 S1 4.4(4) . . . . ?
C2 O1 C1 S2 -174.7(2) . . . . ?
C5 O2 C6 C7 77.9(3) . . . . ?
C5 O2 C6 C8 -160.8(3) . . . . ?
C6 O2 C5 S3 -179.0(2) . . . . ?
C6 O2 C5 S4 1.8(4) . . . . ?
C9 O3 C10 C11 -88.7(3) . . . . ?
C9 O3 C10 C12 149.5(3) . . . . ?
C10 O3 C9 S5 -0.1(4) . . . . ?
C10 O3 C9 S6 -179.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.304
_oxdiff_exptl_absorpt_empirical_full_min 0.460
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s4946l
_database_code_depnum_ccdc_archive 'CCDC 1900050'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H24 Ga O3 S6'
_chemical_formula_sum            'C15 H24 Ga O3 S6'
_chemical_formula_weight         514.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4378(6)
_cell_length_b                   11.5173(4)
_cell_length_c                   20.0826(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4727.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    200.08(10)
_cell_measurement_theta_max      71.7500
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    6.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.346
_diffrn_reflns_theta_min         4.327
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.08(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -33.00   1.00    1.00    --    0.00  60.00-120.00   26
  2  ω    -14.00  87.00   1.00    1.00    --    0.00  29.00   0.00  101
  3  ω    -82.00 -40.00   1.00    1.00    --    0.00  29.00   0.00   42
  4  ω     -4.00 143.00   1.00    1.00    --   55.00  60.00-120.00  147
  5  ω    -12.00  47.00   1.00    1.00    --   55.00  43.00 -90.00   59
  6  ω    -31.00 132.00   1.00    1.00    --   55.00  60.00-150.00  163
  7  ω    102.00 137.00   1.00    1.00    --   55.00  43.00 -90.00   35
  8  ω     84.00 110.00   1.00    5.00    --  110.00  60.00 150.00   26
  9  ω     51.00  77.00   1.00    5.00    --  110.00  60.00 150.00   26
 10  ω     22.00 199.00   1.00    5.00    --  110.00  23.00-120.00  177
 11  ω    139.00 193.00   1.00    5.00    --  110.00  60.00-150.00   54
 12  ω    152.00 195.00   1.00    5.00    --  110.00  60.00-120.00   43
 13  ω     74.00 103.00   1.00    5.00    --  110.00  60.00-120.00   29
 14  ω     57.00  96.00   1.00    5.00    --  110.00  60.00-180.00   39
 15  ω     99.00 180.00   1.00    5.00    --  110.00  60.00-180.00   81
 16  ω    133.00 158.00   1.00    5.00    --  110.00  60.00 150.00   25
 17  ω     82.00 108.00   1.00    5.00    --  110.00  60.00-150.00   26
 18  ω     21.00  46.00   1.00    5.00    --  110.00  60.00  30.00   25
 19  ω    126.00 199.00   1.00    5.00    --  110.00  60.00  30.00   73
 20  ω     91.00 192.00   1.00    5.00    --  110.00  23.00   0.00  101
 21  ω     64.00  90.00   1.00    5.00    --  110.00  23.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0527805000
_diffrn_orient_matrix_UB_12      -0.0331680000
_diffrn_orient_matrix_UB_13      0.0513694000
_diffrn_orient_matrix_UB_21      -0.0204391000
_diffrn_orient_matrix_UB_22      0.1284444000
_diffrn_orient_matrix_UB_23      0.0055082000
_diffrn_orient_matrix_UB_31      -0.0497380000
_diffrn_orient_matrix_UB_32      -0.0174741000
_diffrn_orient_matrix_UB_33      -0.0567207000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4164
_reflns_number_total             4612
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 \\sim C5-C4A
 with sigma of 0.02
 C9A-C10 \\sim C9-C8A
 with sigma of 0.02
 C8A-C7 \\sim C8-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4A \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C9A \\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8A \\sim C8: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Rigid body (RIGU) restrains
 C4A, C5, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C10, C7, C8A, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H7B)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(2)
 Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7B), C7(H7A), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C8(H8A,H8B)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C8A(H8AA,H8AB,H8AC),
  C9A(H9AA,H9AB,H9AC), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.26135(3) 0.29034(6) 0.73654(3) 0.03453(17) Uani 1 1 d . . . . .
S1 S 0.19705(6) 0.27525(11) 0.63632(6) 0.0360(3) Uani 1 1 d . . . . .
S2 S 0.29906(6) 0.44825(12) 0.66304(6) 0.0396(3) Uani 1 1 d . . . . .
S3 S 0.18565(6) 0.40384(11) 0.80134(6) 0.0372(3) Uani 1 1 d . . . . .
S4 S 0.19918(7) 0.14995(12) 0.80510(7) 0.0441(3) Uani 1 1 d . . . . .
S5 S 0.34276(7) 0.15302(13) 0.69953(6) 0.0441(3) Uani 1 1 d . . . . .
S6 S 0.35364(7) 0.30984(15) 0.81409(7) 0.0505(4) Uani 1 1 d . . . . .
O2 O 0.11843(18) 0.2773(3) 0.88022(18) 0.0457(9) Uani 1 1 d . . . . .
O1 O 0.2331(2) 0.4242(3) 0.54868(17) 0.0478(10) Uani 1 1 d . . . . .
O3 O 0.44495(18) 0.1589(4) 0.7729(2) 0.0581(11) Uani 1 1 d . . . . .
C9 C 0.0001(9) 0.0395(16) 0.9075(9) 0.110(7) Uani 0.558(14) 1 d D U P A 1
H9A H -0.0357 0.0145 0.8784 0.165 Uiso 0.558(14) 1 calc GR . P A 1
H9B H -0.0169 0.0545 0.9523 0.165 Uiso 0.558(14) 1 calc GR . P A 1
H9C H 0.0334 -0.0217 0.9096 0.165 Uiso 0.558(14) 1 calc GR . P A 1
C6 C 0.1634(2) 0.2730(5) 0.8334(2) 0.0348(11) Uani 1 1 d . . . . .
C1 C 0.2435(3) 0.3898(5) 0.6107(2) 0.0363(11) Uani 1 1 d . . . . .
C11 C 0.3860(3) 0.2055(6) 0.7649(3) 0.0478(14) Uani 1 1 d . . . . .
C2 C 0.2721(3) 0.5196(5) 0.5195(3) 0.0544(15) Uani 1 1 d . U . . .
H2 H 0.2887 0.5723 0.5553 0.065 Uiso 1 1 calc R . . . .
C7 C 0.0951(3) 0.1704(6) 0.9136(3) 0.0617(17) Uani 1 1 d D U . . .
H7B H 0.1340 0.1176 0.9153 0.074 Uiso 0.442(14) 1 calc R . P A 2
H7A H 0.1265 0.1041 0.9096 0.074 Uiso 0.442(14) 1 calc R . P A 1
C12 C 0.4906(3) 0.2058(7) 0.8237(3) 0.0659(19) Uani 1 1 d . . . . .
H12 H 0.4658 0.2284 0.8646 0.079 Uiso 1 1 calc R . . . .
C3 C 0.2268(4) 0.5851(6) 0.4731(3) 0.0657(18) Uani 1 1 d D U . . .
H3A H 0.2115 0.5328 0.4378 0.099 Uiso 0.189(12) 1 calc GR . P B 2
H3B H 0.2503 0.6505 0.4531 0.099 Uiso 0.189(12) 1 calc GR . P B 2
H3C H 0.1891 0.6142 0.4982 0.099 Uiso 0.189(12) 1 calc GR . P B 2
C5 C 0.3292(4) 0.4654(7) 0.4815(4) 0.076(2) Uani 1 1 d D U . . .
H5A H 0.3565 0.4209 0.5123 0.114 Uiso 0.811(12) 1 calc GR . P B 1
H5B H 0.3554 0.5269 0.4608 0.114 Uiso 0.811(12) 1 calc GR . P B 1
H5C H 0.3122 0.4136 0.4468 0.114 Uiso 0.811(12) 1 calc GR . P B 1
C15 C 0.5257(3) 0.3133(8) 0.7943(4) 0.083(2) Uani 1 1 d . . . . .
H15A H 0.5518 0.2898 0.7557 0.124 Uiso 1 1 calc GR . . . .
H15B H 0.5543 0.3475 0.8282 0.124 Uiso 1 1 calc GR . . . .
H15C H 0.4930 0.3708 0.7805 0.124 Uiso 1 1 calc GR . . . .
C13 C 0.5364(4) 0.1095(8) 0.8394(4) 0.082(2) Uani 1 1 d . . . . .
H13A H 0.5708 0.1385 0.8698 0.099 Uiso 1 1 calc R . . . .
H13B H 0.5580 0.0835 0.7978 0.099 Uiso 1 1 calc R . . . .
C14 C 0.5027(4) 0.0081(8) 0.8711(5) 0.100(3) Uani 1 1 d . . . . .
H14A H 0.4677 -0.0196 0.8417 0.149 Uiso 1 1 calc GR . . . .
H14B H 0.4839 0.0320 0.9138 0.149 Uiso 1 1 calc GR . . . .
H14C H 0.5344 -0.0545 0.8784 0.149 Uiso 1 1 calc GR . . . .
C10 C 0.0827(4) 0.2066(9) 0.9856(4) 0.087(2) Uani 1 1 d D U . . .
H10A H 0.1246 0.2171 1.0085 0.130 Uiso 0.558(14) 1 calc GR . P A 1
H10B H 0.0572 0.1463 1.0082 0.130 Uiso 0.558(14) 1 calc GR . P A 1
H10C H 0.0582 0.2798 0.9862 0.130 Uiso 0.558(14) 1 calc GR . P A 1
C4 C 0.1659(5) 0.6310(9) 0.5068(4) 0.070(3) Uani 0.811(12) 1 d D U P B 1
H4A H 0.1401 0.6761 0.4748 0.104 Uiso 0.811(12) 1 calc GR . P B 1
H4B H 0.1784 0.6808 0.5443 0.104 Uiso 0.811(12) 1 calc GR . P B 1
H4C H 0.1397 0.5658 0.5233 0.104 Uiso 0.811(12) 1 calc GR . P B 1
C8A C 0.0465(12) 0.110(3) 0.8715(13) 0.090(6) Uani 0.442(14) 1 d D U P A 2
H8AA H 0.0034 0.1453 0.8779 0.135 Uiso 0.442(14) 1 calc GR . P A 2
H8AB H 0.0446 0.0277 0.8841 0.135 Uiso 0.442(14) 1 calc GR . P A 2
H8AC H 0.0593 0.1164 0.8246 0.135 Uiso 0.442(14) 1 calc GR . P A 2
C9A C 0.0190(12) 0.260(3) 0.9855(13) 0.138(11) Uani 0.442(14) 1 d D U P A 2
H9AA H -0.0090 0.2206 0.9528 0.206 Uiso 0.442(14) 1 calc GR . P A 2
H9AB H 0.0231 0.3420 0.9738 0.206 Uiso 0.442(14) 1 calc GR . P A 2
H9AC H -0.0006 0.2527 1.0299 0.206 Uiso 0.442(14) 1 calc GR . P A 2
C8 C 0.0296(9) 0.147(2) 0.8806(11) 0.090(6) Uani 0.558(14) 1 d D U P A 1
H8A H -0.0002 0.2129 0.8885 0.108 Uiso 0.558(14) 1 calc R . P A 1
H8B H 0.0358 0.1385 0.8319 0.108 Uiso 0.558(14) 1 calc R . P A 1
C4A C 0.381(2) 0.382(4) 0.503(2) 0.096(15) Uani 0.189(12) 1 d D U P B 2
H4AA H 0.4159 0.3803 0.4700 0.144 Uiso 0.189(12) 1 calc GR . P B 2
H4AB H 0.3618 0.3045 0.5076 0.144 Uiso 0.189(12) 1 calc GR . P B 2
H4AC H 0.3986 0.4070 0.5462 0.144 Uiso 0.189(12) 1 calc GR . P B 2


_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 S1 2.4100(13) . ?
Ga1 S2 2.4658(14) . ?
Ga1 S3 2.4075(14) . ?
Ga1 S4 2.4748(15) . ?
Ga1 S5 2.4129(15) . ?
Ga1 S6 2.4564(14) . ?
S1 C1 1.705(5) . ?
S2 C1 1.687(5) . ?
S3 C6 1.700(5) . ?
S4 C6 1.693(5) . ?
S5 C11 1.694(6) . ?
S6 C11 1.691(6) . ?
O2 C6 1.316(6) . ?
O2 C7 1.480(7) . ?
O1 C1 1.325(6) . ?
O1 C2 1.480(6) . ?
O3 C11 1.327(6) . ?
O3 C12 1.485(7) . ?
C9 C8 1.48(3) . ?
C2 C3 1.516(9) . ?
C2 C5 1.527(9) . ?
C7 C10 1.526(10) . ?
C7 C8A 1.480(16) . ?
C7 C8 1.519(14) . ?
C12 C15 1.547(10) . ?
C12 C13 1.485(10) . ?
C3 C4 1.512(11) . ?
C5 C4A 1.49(2) . ?
C13 C14 1.498(11) . ?
C10 C9A 1.44(2) . ?

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
S1 Ga1 S2 73.96(4) . . ?
S1 Ga1 S4 97.91(5) . . ?
S1 Ga1 S5 94.10(5) . . ?
S1 Ga1 S6 162.72(5) . . ?
S2 Ga1 S4 167.26(5) . . ?
S3 Ga1 S1 98.06(5) . . ?
S3 Ga1 S2 97.12(5) . . ?
S3 Ga1 S4 73.98(5) . . ?
S3 Ga1 S5 164.91(5) . . ?
S3 Ga1 S6 95.80(5) . . ?
S5 Ga1 S2 94.79(5) . . ?
S5 Ga1 S4 95.58(5) . . ?
S5 Ga1 S6 74.08(5) . . ?
S6 Ga1 S2 94.14(5) . . ?
S6 Ga1 S4 95.81(5) . . ?
C1 S1 Ga1 83.80(17) . . ?
C1 S2 Ga1 82.41(17) . . ?
C6 S3 Ga1 84.00(17) . . ?
C6 S4 Ga1 82.04(17) . . ?
C11 S5 Ga1 83.6(2) . . ?
C11 S6 Ga1 82.25(19) . . ?
C6 O2 C7 121.1(5) . . ?
C1 O1 C2 120.5(4) . . ?
C11 O3 C12 120.4(5) . . ?
S4 C6 S3 119.9(3) . . ?
O2 C6 S3 115.1(4) . . ?
O2 C6 S4 124.9(4) . . ?
S2 C1 S1 119.8(3) . . ?
O1 C1 S1 115.1(4) . . ?
O1 C1 S2 125.1(4) . . ?
S6 C11 S5 120.1(3) . . ?
O3 C11 S5 115.0(4) . . ?
O3 C11 S6 124.9(4) . . ?
O1 C2 C3 106.4(5) . . ?
O1 C2 C5 107.8(5) . . ?
C3 C2 C5 111.3(5) . . ?
O2 C7 C10 104.8(6) . . ?
O2 C7 C8A 110.5(13) . . ?
O2 C7 C8 103.6(11) . . ?
C8A C7 C10 123.9(13) . . ?
C8 C7 C10 108.4(11) . . ?
O3 C12 C15 108.6(6) . . ?
C13 C12 O3 105.7(6) . . ?
C13 C12 C15 112.8(6) . . ?
C4 C3 C2 113.6(6) . . ?
C4A C5 C2 131.1(19) . . ?
C12 C13 C14 112.5(7) . . ?
C9A C10 C7 105.4(12) . . ?
C9 C8 C7 110.6(17) . . ?

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
Ga1 S1 C1 S2 -2.6(3) . . . . ?
Ga1 S1 C1 O1 176.0(4) . . . . ?
Ga1 S2 C1 S1 2.6(3) . . . . ?
Ga1 S2 C1 O1 -175.9(5) . . . . ?
Ga1 S3 C6 S4 -1.8(3) . . . . ?
Ga1 S3 C6 O2 177.7(4) . . . . ?
Ga1 S4 C6 S3 1.7(3) . . . . ?
Ga1 S4 C6 O2 -177.7(4) . . . . ?
Ga1 S5 C11 S6 0.4(3) . . . . ?
Ga1 S5 C11 O3 -179.4(5) . . . . ?
Ga1 S6 C11 S5 -0.4(3) . . . . ?
Ga1 S6 C11 O3 179.4(5) . . . . ?
O2 C7 C10 C9A 81.9(15) . . . . ?
O2 C7 C8 C9 178.6(15) . . . . ?
O1 C2 C3 C4 57.3(8) . . . . ?
O1 C2 C5 C4A -55(3) . . . . ?
O3 C12 C13 C14 -64.4(9) . . . . ?
C6 O2 C7 C10 144.3(6) . . . . ?
C6 O2 C7 C8A -80.2(15) . . . . ?
C6 O2 C7 C8 -102.2(11) . . . . ?
C1 O1 C2 C3 -145.7(5) . . . . ?
C1 O1 C2 C5 94.9(6) . . . . ?
C11 O3 C12 C15 -82.2(7) . . . . ?
C11 O3 C12 C13 156.6(6) . . . . ?
C2 O1 C1 S1 -177.5(4) . . . . ?
C2 O1 C1 S2 1.0(7) . . . . ?
C7 O2 C6 S3 -178.8(4) . . . . ?
C7 O2 C6 S4 0.6(7) . . . . ?
C12 O3 C11 S5 173.5(5) . . . . ?
C12 O3 C11 S6 -6.3(8) . . . . ?
C3 C2 C5 C4A -171(3) . . . . ?
C5 C2 C3 C4 174.5(7) . . . . ?
C15 C12 C13 C14 177.0(7) . . . . ?
C10 C7 C8 C9 -70.5(19) . . . . ?
C8A C7 C10 C9A -46(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.763
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5050r
_database_code_depnum_ccdc_archive 'CCDC 1900052'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'Gallium(III) methylxanthate'
_chemical_formula_moiety         'C6 H9 Ga O3 S6'
_chemical_formula_sum            'C6 H9 Ga O3 S6'
_chemical_formula_weight         391.21
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.5526(2)
_cell_length_b                   13.9797(3)
_cell_length_c                   11.1352(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.382(3)
_cell_angle_gamma                90
_cell_volume                     1419.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11496
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      26.3250
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   4.00   1.00    1.00    --    5.00 -57.00  60.00   28
  2  ω    -81.00 -37.00   1.00    1.00    --    5.00 -57.00  60.00   44
  3  ω    -95.00  26.00   1.00    1.00    --   -7.70 -57.00 -30.00  121
  4  ω    -85.00 -28.00   1.00    1.00    --   -7.70 -57.00 120.00   57
  5  ω    -23.00  26.00   1.00    1.00    --   -7.70 -57.00 120.00   49
  6  ω    -97.00   2.00   1.00    1.00    --   -7.70 -19.00-120.00   99
  7  ω     23.00  48.00   1.00    1.00    --   -7.70 -19.00-120.00   25
  8  ω    -96.00 -22.00   1.00    1.00    --   -7.70 -38.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0102295000
_diffrn_orient_matrix_UB_12      -0.0500895000
_diffrn_orient_matrix_UB_13      -0.0031260000
_diffrn_orient_matrix_UB_21      0.0770446000
_diffrn_orient_matrix_UB_22      0.0064220000
_diffrn_orient_matrix_UB_23      0.0234827000
_diffrn_orient_matrix_UB_31      -0.0036124000
_diffrn_orient_matrix_UB_32      -0.0049250000
_diffrn_orient_matrix_UB_33      0.0624015000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2784
_reflns_number_total             2892
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+0.6059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.82436(2) 0.51847(2) 0.73047(2) 0.02043(5) Uani 1 1 d . . . . .
S2 S 0.58049(4) 0.44293(3) 0.66908(3) 0.02334(8) Uani 1 1 d . . . . .
S6 S 0.95062(4) 0.39482(3) 0.87847(3) 0.02413(8) Uani 1 1 d . . . . .
S3 S 0.75520(4) 0.64213(3) 0.57092(3) 0.02456(8) Uani 1 1 d . . . . .
S4 S 1.02713(4) 0.62995(3) 0.78152(3) 0.02637(9) Uani 1 1 d . . . . .
S1 S 0.69751(4) 0.58300(3) 0.87092(3) 0.02558(8) Uani 1 1 d . . . . .
S5 S 0.92389(4) 0.40691(3) 0.60899(3) 0.02551(8) Uani 1 1 d . . . . .
O1 O 0.43796(11) 0.51316(8) 0.82162(10) 0.0279(2) Uani 1 1 d . . . . .
O2 O 0.97765(11) 0.76445(7) 0.61701(9) 0.0274(2) Uani 1 1 d . . . . .
O3 O 1.06884(11) 0.27370(8) 0.75226(10) 0.0302(2) Uani 1 1 d . . . . .
C1 C 0.55879(15) 0.51150(10) 0.78710(13) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.92222(15) 0.68667(10) 0.65067(13) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.98770(15) 0.35035(10) 0.74996(13) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.31431(16) 0.45445(12) 0.75382(16) 0.0328(4) Uani 1 1 d . . . . .
H2A H 0.274783 0.478298 0.669602 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.240071 0.456635 0.795884 0.049 Uiso 1 1 calc GR . . . .
H2C H 0.346259 0.389598 0.751130 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.88781(19) 0.81753(12) 0.50877(14) 0.0331(4) Uani 1 1 d . . . . .
H4A H 0.861385 0.776531 0.436308 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.942281 0.871276 0.492896 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.800546 0.839758 0.525781 0.050 Uiso 1 1 calc GR . . . .
C6 C 1.13042(19) 0.22345(12) 0.87038(16) 0.0370(4) Uani 1 1 d . . . . .
H6A H 1.189445 0.171053 0.857755 0.056 Uiso 1 1 calc GR . . . .
H6B H 1.052431 0.199458 0.899881 0.056 Uiso 1 1 calc GR . . . .
H6C H 1.190094 0.266601 0.931615 0.056 Uiso 1 1 calc GR . . . .


_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 S2 2.4613(4) . ?
Ga1 S6 2.4436(4) . ?
Ga1 S3 2.4248(4) . ?
Ga1 S4 2.4178(4) . ?
Ga1 S1 2.4209(4) . ?
Ga1 S5 2.4360(4) . ?
S2 C1 1.6888(14) . ?
S6 C5 1.6919(15) . ?
S3 C3 1.6957(14) . ?
S4 C3 1.6982(15) . ?
S1 C1 1.6993(14) . ?
S5 C5 1.6998(15) . ?
O1 C1 1.3212(17) . ?
O1 C2 1.4512(18) . ?
O2 C3 1.3121(17) . ?
O2 C4 1.4567(18) . ?
O3 C5 1.3183(18) . ?
O3 C6 1.4516(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
S6 Ga1 S2 96.850(14) . . ?
S3 Ga1 S2 94.260(13) . . ?
S3 Ga1 S6 165.932(14) . . ?
S3 Ga1 S5 96.645(14) . . ?
S4 Ga1 S2 165.275(15) . . ?
S4 Ga1 S6 95.628(13) . . ?
S4 Ga1 S3 74.726(13) . . ?
S4 Ga1 S1 97.375(14) . . ?
S4 Ga1 S5 97.187(14) . . ?
S1 Ga1 S2 74.002(12) . . ?
S1 Ga1 S6 93.975(14) . . ?
S1 Ga1 S3 97.370(14) . . ?
S1 Ga1 S5 161.990(15) . . ?
S5 Ga1 S2 93.732(13) . . ?
S5 Ga1 S6 74.083(13) . . ?
C1 S2 Ga1 82.32(5) . . ?
C5 S6 Ga1 82.84(5) . . ?
C3 S3 Ga1 82.55(5) . . ?
C3 S4 Ga1 82.72(5) . . ?
C1 S1 Ga1 83.38(5) . . ?
C5 S5 Ga1 82.92(5) . . ?
C1 O1 C2 119.00(12) . . ?
C3 O2 C4 118.05(12) . . ?
C5 O3 C6 119.19(12) . . ?
S2 C1 S1 120.29(8) . . ?
O1 C1 S2 123.88(11) . . ?
O1 C1 S1 115.82(10) . . ?
S3 C3 S4 119.98(9) . . ?
O2 C3 S3 123.48(11) . . ?
O2 C3 S4 116.55(10) . . ?
S6 C5 S5 120.15(9) . . ?
O3 C5 S6 123.55(11) . . ?
O3 C5 S5 116.27(11) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5004l
_database_code_depnum_ccdc_archive 'CCDC 1900047'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'Gallium(III) n-butylxanthate'
_chemical_formula_moiety         'C15 H27 Ga O3 S6'
_chemical_formula_sum            'C15 H27 Ga O3 S6'
_chemical_formula_weight         517.44
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   12.3987(3)
_cell_length_b                   11.2208(3)
_cell_length_c                   17.0664(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.133(3)
_cell_angle_gamma                90
_cell_volume                     2337.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      26.3050
_cell_measurement_theta_min      1.8890
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  35.00   1.00    1.00    --   19.90  56.00 -64.00   28
  2  ω    -59.00 -33.00   1.00    1.00    --   19.90   0.00 -60.00   26
  3  ω    -28.00  -3.00   1.00    1.00    --   19.90   0.00 -60.00   25
  4  ω    -69.00 101.00   1.00    1.00    --   19.90  60.00-120.00  170
  5  ω    -70.00 -42.00   1.00    1.00    --   19.90  57.00   0.00   28
  6  ω    -34.00 108.00   1.00    1.00    --   19.90  57.00   0.00  142
  7  ω    -63.00 -38.00   1.00    1.00    --   19.90  57.00 150.00   25
  8  ω    -17.00  15.00   1.00    1.00    --   19.90  57.00 150.00   32
  9  ω     18.00 107.00   1.00    1.00    --   19.90  57.00 150.00   89
 10  ω    -70.00  35.00   1.00    1.00    --   19.90  29.00 120.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357956000
_diffrn_orient_matrix_UB_12      0.0473151000
_diffrn_orient_matrix_UB_13      -0.0148998000
_diffrn_orient_matrix_UB_21      0.0047191000
_diffrn_orient_matrix_UB_22      0.0237011000
_diffrn_orient_matrix_UB_23      0.0389582000
_diffrn_orient_matrix_UB_31      0.0455456000
_diffrn_orient_matrix_UB_32      0.0346402000
_diffrn_orient_matrix_UB_33      -0.0063145000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4120
_reflns_number_total             4770
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_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     229
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.4644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2A,H2B), C12(H12A,H12B), C14(H14A,H14B), C8(H8A,H8B),
 C7(H7A,H7B), C9(H9A,H9B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.29120(2) 0.58013(2) 0.49597(2) 0.02677(7) Uani 1 1 d . . . . .
S1 S 0.44080(4) 0.70479(4) 0.55117(3) 0.02936(12) Uani 1 1 d . . . . .
S5 S 0.36125(4) 0.50909(4) 0.38300(3) 0.02874(12) Uani 1 1 d . . . . .
S6 S 0.21174(4) 0.71280(4) 0.38376(3) 0.02998(12) Uani 1 1 d . . . . .
S3 S 0.33824(4) 0.40740(4) 0.58130(3) 0.03029(12) Uani 1 1 d . . . . .
S2 S 0.22304(4) 0.70821(5) 0.59680(3) 0.03248(12) Uani 1 1 d . . . . .
S4 S 0.12838(4) 0.45474(5) 0.47617(3) 0.03188(12) Uani 1 1 d . . . . .
O3 O 0.27816(11) 0.62099(12) 0.25640(8) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.17250(11) 0.26602(12) 0.56995(8) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.39441(11) 0.83993(12) 0.66176(8) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.35331(16) 0.75879(16) 0.60905(11) 0.0291(4) Uani 1 1 d . . . . .
C6 C 0.20738(16) 0.36711(17) 0.54363(11) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.28101(15) 0.61821(16) 0.33365(11) 0.0264(4) Uani 1 1 d . . . . .
C13 C 0.22023(17) 0.68085(17) 0.12277(11) 0.0299(4) Uani 1 1 d . . . . .
H13A H 0.298670 0.678656 0.118090 0.036 Uiso 1 1 calc R . . . .
H13B H 0.184830 0.744894 0.087412 0.036 Uiso 1 1 calc R . . . .
C2 C 0.32374(19) 0.89514(18) 0.71187(13) 0.0385(5) Uani 1 1 d . . . . .
H2A H 0.295749 0.834353 0.745266 0.046 Uiso 1 1 calc R . . . .
H2B H 0.260610 0.935169 0.678621 0.046 Uiso 1 1 calc R . . . .
C12 C 0.21089(18) 0.71016(18) 0.20736(11) 0.0336(5) Uani 1 1 d . . . . .
H12A H 0.238538 0.791534 0.221445 0.040 Uiso 1 1 calc R . . . .
H12B H 0.133674 0.705177 0.214954 0.040 Uiso 1 1 calc R . . . .
C14 C 0.16781(19) 0.56235(18) 0.09493(13) 0.0374(5) Uani 1 1 d . . . . .
H14A H 0.205383 0.497828 0.128781 0.045 Uiso 1 1 calc R . . . .
H14B H 0.090166 0.563201 0.101770 0.045 Uiso 1 1 calc R . . . .
C8 C 0.03836(18) 0.11643(18) 0.58194(12) 0.0358(5) Uani 1 1 d . . . . .
H8A H 0.086220 0.053851 0.565691 0.043 Uiso 1 1 calc R . . . .
H8B H -0.038515 0.091821 0.563122 0.043 Uiso 1 1 calc R . . . .
C7 C 0.05870(17) 0.2309(2) 0.54116(13) 0.0388(5) Uani 1 1 d . . . . .
H7A H 0.046173 0.219280 0.482752 0.047 Uiso 1 1 calc R . . . .
H7B H 0.008228 0.293662 0.553620 0.047 Uiso 1 1 calc R . . . .
C9 C 0.05835(18) 0.1228(2) 0.67204(12) 0.0376(5) Uani 1 1 d . . . . .
H9A H 0.137703 0.133532 0.691942 0.045 Uiso 1 1 calc R . . . .
H9B H 0.019646 0.193010 0.688767 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3944(2) 0.98466(19) 0.76324(13) 0.0437(6) Uani 1 1 d . . . . .
H3A H 0.461874 0.944680 0.790475 0.052 Uiso 1 1 calc R . . . .
H3B H 0.354422 1.014579 0.804600 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4260(2) 1.09020(19) 0.71514(14) 0.0455(6) Uani 1 1 d . . . . .
H4A H 0.458638 1.059729 0.670121 0.055 Uiso 1 1 calc R . . . .
H4B H 0.359085 1.135377 0.692733 0.055 Uiso 1 1 calc R . . . .
C15 C 0.1731(3) 0.5359(2) 0.00926(14) 0.0620(8) Uani 1 1 d . . . . .
H15A H 0.141109 0.602378 -0.024189 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.132002 0.462820 -0.007153 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.249727 0.525230 0.003331 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.5061(2) 1.1727(2) 0.76437(17) 0.0649(8) Uani 1 1 d . . . . .
H5A H 0.521999 1.239823 0.731480 0.097 Uiso 1 1 calc GR . . . .
H5B H 0.573983 1.129471 0.784457 0.097 Uiso 1 1 calc GR . . . .
H5C H 0.474453 1.202651 0.809304 0.097 Uiso 1 1 calc GR . . . .
C10 C 0.0192(2) 0.0116(3) 0.70880(17) 0.0697(9) Uani 1 1 d . . . . .
H10A H -0.060116 0.003212 0.691697 0.105 Uiso 1 1 calc GR . . . .
H10B H 0.036146 0.017797 0.766943 0.105 Uiso 1 1 calc GR . . . .
H10C H 0.056294 -0.058300 0.691530 0.105 Uiso 1 1 calc GR . . . .


_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 S1 2.3811(5) . ?
Ga1 S5 2.3866(5) . ?
Ga1 S6 2.4879(5) . ?
Ga1 S3 2.4329(5) . ?
Ga1 S2 2.5005(5) . ?
Ga1 S4 2.4350(5) . ?
S1 C1 1.702(2) . ?
S5 C11 1.7039(19) . ?
S6 C11 1.6895(19) . ?
S3 C6 1.698(2) . ?
S2 C1 1.690(2) . ?
S4 C6 1.690(2) . ?
O3 C11 1.313(2) . ?
O3 C12 1.467(2) . ?
O2 C6 1.321(2) . ?
O2 C7 1.464(2) . ?
O1 C1 1.318(2) . ?
O1 C2 1.465(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.505(3) . ?
C13 C14 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.508(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.503(3) . ?
C8 C9 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.502(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
S1 Ga1 S5 98.454(19) . . ?
S1 Ga1 S6 97.380(19) . . ?
S1 Ga1 S3 98.229(18) . . ?
S1 Ga1 S2 73.988(18) . . ?
S1 Ga1 S4 164.46(2) . . ?
S5 Ga1 S6 74.288(17) . . ?
S5 Ga1 S3 97.729(18) . . ?
S5 Ga1 S2 164.364(19) . . ?
S5 Ga1 S4 96.058(19) . . ?
S6 Ga1 S2 92.852(18) . . ?
S3 Ga1 S6 163.375(19) . . ?
S3 Ga1 S2 96.913(18) . . ?
S3 Ga1 S4 74.237(18) . . ?
S4 Ga1 S6 91.865(19) . . ?
S4 Ga1 S2 93.165(19) . . ?
C1 S1 Ga1 84.67(7) . . ?
C11 S5 Ga1 84.00(7) . . ?
C11 S6 Ga1 81.14(7) . . ?
C6 S3 Ga1 82.70(7) . . ?
C1 S2 Ga1 81.19(7) . . ?
C6 S4 Ga1 82.80(7) . . ?
C11 O3 C12 120.09(15) . . ?
C6 O2 C7 118.11(16) . . ?
C1 O1 C2 119.44(16) . . ?
S2 C1 S1 120.10(12) . . ?
O1 C1 S1 115.64(15) . . ?
O1 C1 S2 124.26(15) . . ?
S4 C6 S3 120.25(11) . . ?
O2 C6 S3 116.63(15) . . ?
O2 C6 S4 123.12(15) . . ?
S6 C11 S5 120.39(11) . . ?
O3 C11 S5 115.07(13) . . ?
O3 C11 S6 124.55(14) . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.98(17) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C3 105.95(17) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
O3 C12 C13 105.45(15) . . ?
O3 C12 H12A 110.7 . . ?
O3 C12 H12B 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.78(19) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.74(17) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
O2 C7 C8 107.76(17) . . ?
O2 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(2) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.39(19) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.5(2) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.130
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5051l
_database_code_depnum_ccdc_archive 'CCDC 1900048'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 Ga O3 S6'
_chemical_formula_sum            'C12 H21 Ga O3 S6'
_chemical_formula_weight         475.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga O S C H'
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6145(10)
_cell_length_b                   16.0740(6)
_cell_length_c                   10.4356(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.665(8)
_cell_angle_gamma                90
_cell_volume                     1952.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      25.3130
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  14.00   1.00    4.00    --   19.30  43.00 -30.00   63
  2  ω     44.00  70.00   1.00    4.00    --   19.30  43.00 -30.00   26
  3  ω    -69.00 109.00   1.00    4.00    --   19.30  60.00-120.00  178
  4  ω    -59.00 103.00   1.00    4.00    --   19.30  60.00  60.00  162
  5  ω    -68.00 -25.00   1.00    4.00    --   19.30  43.00-180.00   43
  6  ω     43.00 106.00   1.00    4.00    --   19.30  43.00-180.00   63
  7  ω     22.00  47.00   1.00    4.00    --   19.30   0.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120377000
_diffrn_orient_matrix_UB_12      -0.0369573000
_diffrn_orient_matrix_UB_13      -0.0290059000
_diffrn_orient_matrix_UB_21      0.0073151000
_diffrn_orient_matrix_UB_22      -0.0218882000
_diffrn_orient_matrix_UB_23      0.0618949000
_diffrn_orient_matrix_UB_31      -0.0592681000
_diffrn_orient_matrix_UB_32      -0.0101822000
_diffrn_orient_matrix_UB_33      -0.0274376000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2864
_reflns_number_total             3985
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+0.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C3(H3A,H3B), C10(H10A,
 H10B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.22834(3) 0.50895(2) 0.74687(3) 0.01791(9) Uani 1 1 d . . . . .
S1 S 0.41571(6) 0.47533(4) 0.74684(7) 0.02091(17) Uani 1 1 d . . . . .
S3 S 0.25242(6) 0.42733(4) 0.95622(7) 0.01959(17) Uani 1 1 d . . . . .
S4 S 0.03867(6) 0.49615(4) 0.75116(7) 0.02096(16) Uani 1 1 d . . . . .
S5 S 0.28982(6) 0.64088(4) 0.87056(7) 0.02024(17) Uani 1 1 d . . . . .
S2 S 0.19788(6) 0.39230(4) 0.58341(7) 0.01991(16) Uani 1 1 d . . . . .
S6 S 0.17534(6) 0.61449(4) 0.56922(7) 0.02046(17) Uani 1 1 d . . . . .
O1 O 0.39993(15) 0.35948(10) 0.56871(17) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.23906(15) 0.75884(10) 0.67657(17) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.04216(15) 0.40603(11) 0.95600(17) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.1081(2) 0.43928(15) 0.8974(3) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.3361(2) 0.29978(16) 0.4595(3) 0.0237(7) Uani 1 1 d . . . . .
H2A H 0.279762 0.328927 0.381572 0.028 Uiso 1 1 calc R . . . .
H2B H 0.295982 0.260369 0.495080 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4760(3) 0.30845(18) 0.3380(3) 0.0345(8) Uani 1 1 d . . . . .
H4A H 0.418235 0.331683 0.256031 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.527818 0.275092 0.312366 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.517843 0.352571 0.398279 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.0931(2) 0.35761(15) 1.0846(3) 0.0209(6) Uani 1 1 d . . . . .
H6A H 0.121730 0.394314 1.164413 0.025 Uiso 1 1 calc R . . . .
H6B H 0.156395 0.324057 1.082586 0.025 Uiso 1 1 calc R . . . .
C1 C 0.3411(2) 0.40400(15) 0.6256(3) 0.0178(6) Uani 1 1 d . . . . .
C7 C -0.0009(2) 0.30303(16) 1.0923(3) 0.0220(6) Uani 1 1 d . . . . .
H7A H -0.020779 0.261477 1.019340 0.026 Uiso 1 1 calc R . . . .
H7B H -0.068618 0.336514 1.077117 0.026 Uiso 1 1 calc R . . . .
C9 C 0.2369(2) 0.67958(15) 0.7071(3) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.2772(2) 0.90344(15) 0.7234(3) 0.0261(7) Uani 1 1 d . . . . .
H11A H 0.197745 0.914177 0.663844 0.031 Uiso 1 1 calc R . . . .
H11B H 0.322118 0.903905 0.665996 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4190(2) 0.25460(16) 0.4130(3) 0.0249(7) Uani 1 1 d . . . . .
H3A H 0.378526 0.209606 0.351714 0.030 Uiso 1 1 calc R . . . .
H3B H 0.478421 0.229952 0.493613 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0359(2) 0.25969(16) 1.2331(3) 0.0255(7) Uani 1 1 d . . . . .
H8A H -0.024049 0.222853 1.232995 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.050032 0.300625 1.304765 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.104757 0.228355 1.249949 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.2862(2) 0.81977(15) 0.7889(3) 0.0210(6) Uani 1 1 d . . . . .
H10A H 0.365807 0.806914 0.844908 0.025 Uiso 1 1 calc R . . . .
H10B H 0.243030 0.818773 0.848343 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3201(2) 0.97208(15) 0.8323(3) 0.0250(7) Uani 1 1 d . . . . .
H12A H 0.322758 1.023796 0.787592 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.395630 0.958355 0.897689 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.268830 0.977281 0.880011 0.037 Uiso 1 1 calc GR . . . .


_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 S1 2.4247(8) . ?
Ga1 S3 2.4648(7) . ?
Ga1 S4 2.4189(8) . ?
Ga1 S5 2.4481(7) . ?
Ga1 S2 2.4633(7) . ?
Ga1 S6 2.4096(7) . ?
S1 C1 1.698(3) . ?
S3 C5 1.694(3) . ?
S4 C5 1.703(3) . ?
S5 C9 1.693(3) . ?
S2 C1 1.697(3) . ?
S6 C9 1.705(3) . ?
O1 C2 1.470(3) . ?
O1 C1 1.325(3) . ?
O3 C9 1.316(3) . ?
O3 C10 1.466(3) . ?
O2 C5 1.320(3) . ?
O2 C6 1.468(3) . ?
C2 C3 1.499(3) . ?
C4 C3 1.520(4) . ?
C6 C7 1.502(3) . ?
C7 C8 1.528(3) . ?
C11 C10 1.493(3) . ?
C11 C12 1.525(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
S1 Ga1 S3 95.41(3) . . ?
S1 Ga1 S5 94.72(3) . . ?
S1 Ga1 S2 73.87(2) . . ?
S4 Ga1 S1 162.21(3) . . ?
S4 Ga1 S3 73.93(2) . . ?
S4 Ga1 S5 100.29(2) . . ?
S4 Ga1 S2 93.25(3) . . ?
S5 Ga1 S3 95.04(2) . . ?
S5 Ga1 S2 163.27(3) . . ?
S2 Ga1 S3 98.14(2) . . ?
S6 Ga1 S1 97.95(3) . . ?
S6 Ga1 S3 163.65(3) . . ?
S6 Ga1 S4 95.22(3) . . ?
S6 Ga1 S5 74.54(2) . . ?
S6 Ga1 S2 94.60(2) . . ?
C1 S1 Ga1 83.70(9) . . ?
C5 S3 Ga1 82.55(9) . . ?
C5 S4 Ga1 83.79(9) . . ?
C9 S5 Ga1 82.24(9) . . ?
C1 S2 Ga1 82.51(9) . . ?
C9 S6 Ga1 83.21(9) . . ?
C1 O1 C2 117.8(2) . . ?
C9 O3 C10 119.55(19) . . ?
C5 O2 C6 120.4(2) . . ?
S3 C5 S4 119.67(16) . . ?
O2 C5 S3 124.6(2) . . ?
O2 C5 S4 115.7(2) . . ?
O1 C2 C3 109.0(2) . . ?
O2 C6 C7 106.4(2) . . ?
S2 C1 S1 119.80(15) . . ?
O1 C1 S1 116.96(19) . . ?
O1 C1 S2 123.24(19) . . ?
C6 C7 C8 111.4(2) . . ?
S5 C9 S6 119.97(15) . . ?
O3 C9 S5 124.22(19) . . ?
O3 C9 S6 115.81(19) . . ?
C10 C11 C12 111.6(2) . . ?
C2 C3 C4 114.7(2) . . ?
O3 C10 C11 107.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s5154l
_database_code_depnum_ccdc_archive 'CCDC 1900049'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2018-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 Ga O3 S6'
_chemical_formula_sum            'C15 H27 Ga O3 S6'
_chemical_formula_weight         517.44
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1450(8)
_cell_length_b                   18.2253(7)
_cell_length_c                   9.0099(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.843(5)
_cell_angle_gamma                90
_cell_volume                     2306.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5456
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.9520
_cell_measurement_theta_min      1.8270
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  93.00   1.00   18.00    --   19.70  60.00 150.00  154
  2  ω     31.00 108.00   1.00   18.00    --   19.70  57.00   0.00   77
  3  ω    -70.00  28.00   1.00   18.00    --   19.70  57.00 -60.00   98
  4  ω    -58.00 -32.00   1.00   18.00    --   19.70  60.00 120.00   26
  5  ω     -8.00 108.00   1.00   18.00    --   19.70  60.00 120.00  116
  6  ω    -64.00  36.00   1.00   18.00    --   19.70  29.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014655000
_diffrn_orient_matrix_UB_12      0.0046477000
_diffrn_orient_matrix_UB_13      0.0778706000
_diffrn_orient_matrix_UB_21      0.0079811000
_diffrn_orient_matrix_UB_22      0.0381771000
_diffrn_orient_matrix_UB_23      -0.0074832000
_diffrn_orient_matrix_UB_31      -0.0498252000
_diffrn_orient_matrix_UB_32      0.0059899000
_diffrn_orient_matrix_UB_33      -0.0130429000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4192
_reflns_number_total             5530
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+11.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.732(4)
 0.268(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C13(H13), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C12(H12A,H12B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.71103(5) 0.42693(3) 0.69484(8) 0.02079(17) Uani 1 1 d . . . . .
S1 S 0.53835(11) 0.42263(8) 0.68096(17) 0.0235(3) Uani 1 1 d . . . . .
S3 S 0.72743(12) 0.55889(7) 0.68997(18) 0.0249(3) Uani 1 1 d . . . . .
S2 S 0.67536(11) 0.41710(8) 0.95307(18) 0.0248(3) Uani 1 1 d . . . . .
S4 S 0.71614(12) 0.45886(8) 0.43326(18) 0.0266(3) Uani 1 1 d . . . . .
S5 S 0.72622(11) 0.29462(8) 0.6538(2) 0.0278(4) Uani 1 1 d . . . . .
S6 S 0.87816(11) 0.39849(8) 0.75879(19) 0.0264(4) Uani 1 1 d . . . . .
O1 O 0.4864(3) 0.4112(2) 0.9448(5) 0.0245(9) Uani 1 1 d . . . . .
O3 O 0.9078(3) 0.2602(2) 0.7338(5) 0.0306(10) Uani 1 1 d . . . . .
O2 O 0.7269(3) 0.6050(2) 0.4213(5) 0.0326(11) Uani 1 1 d . . . . .
C3 C 0.5061(4) 0.3190(3) 1.1438(7) 0.0226(13) Uani 1 1 d . . . . .
H3 H 0.5566 0.2966 1.0895 0.027 Uiso 1 1 calc R . . . .
C1 C 0.5614(4) 0.4161(3) 0.8720(7) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.4996(4) 0.3999(3) 1.1063(7) 0.0230(13) Uani 1 1 d . . . . .
H2A H 0.4455 0.4218 1.1508 0.028 Uiso 1 1 calc R . . . .
H2B H 0.5586 0.4248 1.1500 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7237(4) 0.5456(3) 0.5019(7) 0.0224(12) Uani 1 1 d . . . . .
C13 C 0.9682(5) 0.1377(3) 0.7373(7) 0.0275(14) Uani 1 1 d . . . . .
H13 H 1.0196 0.1564 0.6802 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7326(5) 0.5999(4) 0.2607(7) 0.0355(16) Uani 1 1 d . . . . .
H7A H 0.6796 0.6280 0.2056 0.043 Uiso 1 1 calc R . . . .
H7B H 0.7263 0.5480 0.2286 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4126(5) 0.2796(3) 1.0956(8) 0.0328(16) Uani 1 1 d . . . . .
H4A H 0.3628 0.2995 1.1511 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.4202 0.2270 1.1163 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.3944 0.2871 0.9882 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.8417(4) 0.3117(3) 0.7147(7) 0.0244(13) Uani 1 1 d . . . . .
C8 C 0.8253(5) 0.6297(3) 0.2249(8) 0.0321(15) Uani 1 1 d . . . . .
H8 H 0.8775 0.6022 0.2857 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5356(6) 0.3103(4) 1.3118(7) 0.0390(17) Uani 1 1 d . . . . .
H5A H 0.6002 0.3296 1.3374 0.058 Uiso 1 1 calc GR . . . .
H5B H 0.5343 0.2583 1.3386 0.058 Uiso 1 1 calc GR . . . .
H5C H 0.4913 0.3375 1.3668 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.8814(5) 0.1842(3) 0.6988(9) 0.0357(17) Uani 1 1 d . . . . .
H12A H 0.8580 0.1793 0.5913 0.043 Uiso 1 1 calc R . . . .
H12B H 0.8301 0.1685 0.7576 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9447(6) 0.0593(3) 0.6869(10) 0.0450(19) Uani 1 1 d . . . . .
H14A H 0.8940 0.0401 0.7411 0.068 Uiso 1 1 calc GR . . . .
H14B H 1.0016 0.0286 0.7078 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.9235 0.0588 0.5793 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.8355(6) 0.7102(4) 0.2656(9) 0.0452(19) Uani 1 1 d . . . . .
H9A H 0.7854 0.7383 0.2064 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.8980 0.7278 0.2445 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.8298 0.7164 0.3722 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.8357(6) 0.6177(4) 0.0608(8) 0.0445(19) Uani 1 1 d . . . . .
H10A H 0.8356 0.5649 0.0396 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.8958 0.6392 0.0379 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.7824 0.6411 -0.0010 0.067 Uiso 1 1 calc GR . . . .
C15 C 1.0036(6) 0.1409(5) 0.9008(9) 0.049(2) Uani 1 1 d . . . . .
H15A H 1.0623 0.1122 0.9205 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.9552 0.1206 0.9585 0.074 Uiso 1 1 calc GR . . . .
H15C H 1.0164 0.1920 0.9304 0.074 Uiso 1 1 calc GR . . . .


_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 S1 2.4322(16) . ?
Ga1 S3 2.4171(15) . ?
Ga1 S2 2.4454(17) . ?
Ga1 S4 2.4369(17) . ?
Ga1 S5 2.4530(15) . ?
Ga1 S6 2.4217(17) . ?
S1 C1 1.717(6) . ?
S3 C6 1.706(6) . ?
S2 C1 1.688(6) . ?
S4 C6 1.697(6) . ?
S5 C11 1.689(6) . ?
S6 C11 1.697(6) . ?
O1 C1 1.316(7) . ?
O1 C2 1.460(7) . ?
O3 C11 1.322(7) . ?
O3 C12 1.458(7) . ?
O2 C6 1.307(7) . ?
O2 C7 1.462(8) . ?
C3 H3 1.0000 . ?
C3 C2 1.513(8) . ?
C3 C4 1.522(9) . ?
C3 C5 1.529(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C12 1.498(9) . ?
C13 C14 1.523(9) . ?
C13 C15 1.500(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.491(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.514(9) . ?
C8 C10 1.519(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
S1 Ga1 S2 74.14(5) . . ?
S1 Ga1 S4 95.93(6) . . ?
S1 Ga1 S5 93.78(5) . . ?
S3 Ga1 S1 97.42(6) . . ?
S3 Ga1 S2 96.97(6) . . ?
S3 Ga1 S4 74.39(5) . . ?
S3 Ga1 S5 164.82(6) . . ?
S3 Ga1 S6 97.14(6) . . ?
S2 Ga1 S5 95.92(6) . . ?
S4 Ga1 S2 166.15(6) . . ?
S4 Ga1 S5 94.34(6) . . ?
S6 Ga1 S1 162.03(6) . . ?
S6 Ga1 S2 93.68(6) . . ?
S6 Ga1 S4 98.08(6) . . ?
S6 Ga1 S5 74.03(5) . . ?
C1 S1 Ga1 83.1(2) . . ?
C6 S3 Ga1 83.42(19) . . ?
C1 S2 Ga1 83.3(2) . . ?
C6 S4 Ga1 83.0(2) . . ?
C11 S5 Ga1 82.5(2) . . ?
C11 S6 Ga1 83.3(2) . . ?
C1 O1 C2 119.4(5) . . ?
C11 O3 C12 119.2(5) . . ?
C6 O2 C7 120.5(5) . . ?
C2 C3 H3 108.4 . . ?
C2 C3 C4 111.6(5) . . ?
C2 C3 C5 108.9(5) . . ?
C4 C3 H3 108.4 . . ?
C4 C3 C5 111.1(5) . . ?
C5 C3 H3 108.4 . . ?
S2 C1 S1 119.4(3) . . ?
O1 C1 S1 115.8(4) . . ?
O1 C1 S2 124.8(4) . . ?
O1 C2 C3 111.0(5) . . ?
O1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
S4 C6 S3 119.2(3) . . ?
O2 C6 S3 115.8(4) . . ?
O2 C6 S4 125.0(5) . . ?
C12 C13 H13 108.3 . . ?
C12 C13 C14 108.6(6) . . ?
C12 C13 C15 111.9(6) . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C15 C13 C14 111.4(6) . . ?
O2 C7 H7A 109.6 . . ?
O2 C7 H7B 109.6 . . ?
O2 C7 C8 110.1(5) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S5 C11 S6 120.2(4) . . ?
O3 C11 S5 123.6(4) . . ?
O3 C11 S6 116.2(4) . . ?
C7 C8 H8 108.1 . . ?
C7 C8 C9 111.2(6) . . ?
C7 C8 C10 110.3(6) . . ?
C9 C8 H8 108.1 . . ?
C9 C8 C10 111.0(6) . . ?
C10 C8 H8 108.1 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C12 C13 107.8(5) . . ?
O3 C12 H12A 110.1 . . ?
O3 C12 H12B 110.1 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
Ga1 S1 C1 S2 0.6(3) . . . . ?
Ga1 S1 C1 O1 180.0(4) . . . . ?
Ga1 S3 C6 S4 -2.2(3) . . . . ?
Ga1 S3 C6 O2 177.8(5) . . . . ?
Ga1 S2 C1 S1 -0.6(3) . . . . ?
Ga1 S2 C1 O1 -179.9(5) . . . . ?
Ga1 S4 C6 S3 2.2(3) . . . . ?
Ga1 S4 C6 O2 -177.8(6) . . . . ?
Ga1 S5 C11 S6 -1.7(4) . . . . ?
Ga1 S5 C11 O3 177.0(6) . . . . ?
Ga1 S6 C11 S5 1.7(4) . . . . ?
Ga1 S6 C11 O3 -177.1(5) . . . . ?
O2 C7 C8 C9 -62.0(8) . . . . ?
O2 C7 C8 C10 174.4(5) . . . . ?
C1 O1 C2 C3 -87.8(6) . . . . ?
C2 O1 C1 S1 175.4(4) . . . . ?
C2 O1 C1 S2 -5.3(7) . . . . ?
C6 O2 C7 C8 -114.6(6) . . . . ?
C7 O2 C6 S3 174.6(5) . . . . ?
C7 O2 C6 S4 -5.4(9) . . . . ?
C4 C3 C2 O1 -66.0(6) . . . . ?
C11 O3 C12 C13 -177.4(6) . . . . ?
C5 C3 C2 O1 171.1(5) . . . . ?
C12 O3 C11 S5 0.9(9) . . . . ?
C12 O3 C11 S6 179.7(5) . . . . ?
C14 C13 C12 O3 -174.3(6) . . . . ?
C15 C13 C12 O3 62.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.252
_oxdiff_exptl_absorpt_empirical_full_min 0.495
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.732(4)
2 0.268(4)

