# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1-In
_database_code_depnum_ccdc_archive 'CCDC 2062543'
loop_
_audit_author_name
_audit_author_address
'Yayun Ding'
;Soochow University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_THETM01_1-In                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of the crystallography data of this compound was collected. 
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted 
by collecting relatively low resolution for high-quality crystal data.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cu10 In62 S124 Sb8)'
_chemical_formula_sum            'Cu5 In31 S62 Sb4'
_chemical_formula_weight         6351.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
Sb Sb -0.5866 1.5461 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.760(3)
_cell_length_b                   22.760(3)
_cell_length_c                   44.026(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22807(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.558
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             11440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            29063
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        18.855
_diffrn_reflns_theta_max         18.855
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      120.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2827
_reflns_number_total             4493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.144
_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)+(0.1538P)²+1154.8563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cu1, In}
{Cu3, In2}
{In1, Cu2}
2. Uiso/Uaniso restraints and constraints
Uanis(S00S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(In1) = Uanis(Cu2)
Uanis(Cu3) = Uanis(In2)
Uanis(Cu1) = Uanis(In)
3. Others
 Fixed Sof: Cu2(0.33333) Cu1(0.33333) Cu3(0.33333) In(0.66667) In1(0.66667)
 In2(0.66667)
;
_atom_sites_solution_hydrogens   .
_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
In01 In 0.28422(8) 0.63369(8) 0.62454(4) 0.0521(7) Uani 1 1 d . . . . .
In02 In 0.500000 0.750000 0.49838(6) 0.0559(9) Uani 1 2 d S T P A .
Cu2 Cu 0.33659(8) 0.79856(9) 0.62533(5) 0.0400(7) Uani 0.3333 1 d . . . A 8
In04 In 0.34031(9) 0.52696(9) 0.68696(5) 0.0609(8) Uani 1 1 d . . . . .
Cu1 Cu 0.39462(9) 0.69238(9) 0.56226(4) 0.0425(8) Uani 0.3333 1 d . . . A 3
Cu3 Cu 0.44305(9) 0.85662(9) 0.56239(5) 0.0433(8) Uani 0.3333 1 d . . . A 5
In07 In 0.45059(9) 0.58593(9) 0.75226(5) 0.0644(8) Uani 1 1 d . . . . .
In08 In 0.51066(9) 0.47624(9) 0.68791(5) 0.0638(8) Uani 1 1 d . . . . .
Sb09 Sb 0.45839(10) 0.32068(9) 0.80484(5) 0.0789(8) Uani 1 1 d . . . . .
In0A In 0.40010(10) 0.42492(10) 0.74808(6) 0.0806(9) Uani 1 1 d . . . . .
Cu0B Cu 0.500000 0.750000 0.625000 0.0179(13) Uani 1 4 d S T P A .
In0C In 0.500000 0.250000 0.875000 0.108(2) Uani 1 4 d S T P . .
S00D S 0.4198(2) 0.7737(2) 0.59394(12) 0.0257(17) Uani 1 1 d . . . . .
S00E S 0.4740(3) 0.6635(3) 0.52937(14) 0.0388(18) Uani 1 1 d . . . . .
S00F S 0.3687(3) 0.6065(3) 0.59159(14) 0.0373(18) Uani 1 1 d . . . . .
S00G S 0.4682(3) 0.9420(3) 0.59192(14) 0.0384(18) Uani 1 1 d . . . . .
S00H S 0.5375(3) 0.5610(3) 0.72064(15) 0.0465(19) Uani 1 1 d . . . . .
S00I S 0.3639(3) 0.6123(3) 0.72036(15) 0.0462(19) Uani 1 1 d . . . . .
S00J S 0.4255(3) 0.4998(3) 0.65414(15) 0.0460(19) Uani 1 1 d . . . . .
S00K S 0.4749(3) 0.6684(3) 0.78502(16) 0.063(2) Uani 1 1 d . . . . .
S00L S 0.1993(3) 0.6558(3) 0.59327(18) 0.065(2) Uani 1 1 d . . . . .
S00M S 0.2561(3) 0.5501(3) 0.65546(17) 0.058(2) Uani 1 1 d . . . . .
S00N S 0.3128(3) 0.4435(3) 0.71758(19) 0.075(3) Uani 1 1 d . . . . .
S00O S 0.4246(4) 0.5034(4) 0.78424(19) 0.080(3) Uani 1 1 d . . . . .
S00P S 0.4864(4) 0.3929(3) 0.7194(2) 0.085(3) Uani 1 1 d . . . . .
S00Q S 0.3690(4) 0.3389(4) 0.7783(2) 0.093(3) Uani 1 1 d . . . . .
S00R S 0.4154(5) 0.2541(5) 0.8408(2) 0.122(4) Uani 1 1 d . . . . .
S00S S 0.500000 0.250000 0.7692(3) 0.125(5) Uani 1 2 d S TU P . .
In In 0.39462(9) 0.69238(9) 0.56226(4) 0.0425(8) Uani 0.6667 1 d . . . A 4
In1 In 0.33659(8) 0.79856(9) 0.62533(5) 0.0400(7) Uani 0.6667 1 d . . . A 7
In2 In 0.44305(9) 0.85662(9) 0.56239(5) 0.0433(8) Uani 0.6667 1 d . . . A 6


_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
In01 S00F 2.487(7) . ?
In01 S00G 2.485(6) 12_767 ?
In01 S00L 2.426(7) . ?
In01 S00M 2.426(7) . ?
In02 S00E 2.468(6) . ?
In02 S00E 2.468(6) 6_564 ?
In02 S00K 2.438(7) 15_566 ?
In02 S00K 2.438(7) 12_767 ?
Cu2 S00D 2.412(6) . ?
Cu2 S00F 2.424(6) 15_566 ?
Cu2 S00G 2.418(6) 12_767 ?
Cu2 S00J 2.436(6) 15_566 ?
In04 S00I 2.495(7) . ?
In04 S00J 2.496(7) . ?
In04 S00M 2.424(7) . ?
In04 S00N 2.411(7) . ?
Cu1 S00D 2.387(5) . ?
Cu1 S00E 2.406(6) . ?
Cu1 S00F 2.416(6) . ?
Cu1 S00H 2.435(6) 15_566 ?
Cu3 S00D 2.403(6) . ?
Cu3 S00E 2.427(6) 6_564 ?
Cu3 S00G 2.408(6) . ?
Cu3 S00I 2.430(6) 15_566 ?
In07 S00H 2.485(7) . ?
In07 S00I 2.494(7) . ?
In07 S00K 2.430(8) . ?
In07 S00O 2.420(7) . ?
In08 S00H 2.485(7) . ?
In08 S00J 2.501(7) . ?
In08 S00L 2.423(8) 12_767 ?
In08 S00P 2.414(7) . ?
Sb09 S00Q 2.382(9) . ?
Sb09 S00R 2.401(10) . ?
Sb09 S00S 2.437(10) . ?
In0A S00N 2.435(8) . ?
In0A S00O 2.457(9) . ?
In0A S00P 2.445(9) . ?
In0A S00Q 2.473(8) . ?
Cu0B S00D 2.343(5) . ?
Cu0B S00D 2.344(5) 12_767 ?
Cu0B S00D 2.344(5) 15_566 ?
Cu0B S00D 2.344(5) 6_564 ?
In0C S00R 2.444(11) 11_667 ?
In0C S00R 2.444(11) . ?
In0C S00R 2.444(11) 16_657 ?
In0C S00R 2.444(11) 6_554 ?
S00D In 2.387(5) . ?
S00D In1 2.412(6) . ?
S00D In2 2.403(6) . ?
S00E In 2.406(6) . ?
S00F In 2.416(6) . ?
S00G In2 2.408(6) . ?

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
S00G In01 S00F 111.8(2) 12_767 . ?
S00L In01 S00F 109.7(2) . . ?
S00L In01 S00G 110.5(2) . 12_767 ?
S00L In01 S00M 105.7(2) . . ?
S00M In01 S00F 109.7(2) . . ?
S00M In01 S00G 109.4(2) . 12_767 ?
S00E In02 S00E 112.9(3) . 6_564 ?
S00K In02 S00E 109.2(2) 12_767 . ?
S00K In02 S00E 109.7(2) 12_767 6_564 ?
S00K In02 S00E 109.7(2) 15_566 . ?
S00K In02 S00E 109.2(2) 15_566 6_564 ?
S00K In02 S00K 105.8(4) 15_566 12_767 ?
S00D Cu2 S00F 112.3(2) . 15_566 ?
S00D Cu2 S00G 112.1(2) . 12_767 ?
S00D Cu2 S00J 112.9(2) . 15_566 ?
S00F Cu2 S00J 106.5(2) 15_566 15_566 ?
S00G Cu2 S00F 106.2(2) 12_767 15_566 ?
S00G Cu2 S00J 106.4(2) 12_767 15_566 ?
S00I In04 S00J 111.5(2) . . ?
S00M In04 S00I 109.8(2) . . ?
S00M In04 S00J 109.7(2) . . ?
S00N In04 S00I 109.8(3) . . ?
S00N In04 S00J 109.3(3) . . ?
S00N In04 S00M 106.6(3) . . ?
S00D Cu1 S00E 112.5(2) . . ?
S00D Cu1 S00F 111.9(2) . . ?
S00D Cu1 S00H 112.9(2) . 15_566 ?
S00E Cu1 S00F 106.5(2) . . ?
S00E Cu1 S00H 106.2(2) . 15_566 ?
S00F Cu1 S00H 106.2(2) . 15_566 ?
S00D Cu3 S00E 111.7(2) . 6_564 ?
S00D Cu3 S00G 112.0(2) . . ?
S00D Cu3 S00I 113.2(2) . 15_566 ?
S00E Cu3 S00I 106.6(2) 6_564 15_566 ?
S00G Cu3 S00E 106.9(2) . 6_564 ?
S00G Cu3 S00I 106.1(2) . 15_566 ?
S00H In07 S00I 111.7(2) . . ?
S00K In07 S00H 109.1(2) . . ?
S00K In07 S00I 109.2(2) . . ?
S00O In07 S00H 110.1(3) . . ?
S00O In07 S00I 108.7(3) . . ?
S00O In07 S00K 108.0(3) . . ?
S00H In08 S00J 111.7(2) . . ?
S00L In08 S00H 109.4(3) 12_767 . ?
S00L In08 S00J 109.0(3) 12_767 . ?
S00P In08 S00H 109.5(3) . . ?
S00P In08 S00J 109.4(3) . . ?
S00P In08 S00L 107.8(3) . 12_767 ?
S00Q Sb09 S00R 94.9(3) . . ?
S00Q Sb09 S00S 97.6(3) . . ?
S00R Sb09 S00S 99.5(4) . . ?
S00N In0A S00O 114.6(3) . . ?
S00N In0A S00P 115.0(3) . . ?
S00N In0A S00Q 101.6(3) . . ?
S00O In0A S00Q 107.0(3) . . ?
S00P In0A S00O 111.6(3) . . ?
S00P In0A S00Q 105.8(3) . . ?
S00D Cu0B S00D 109.90(14) 15_566 6_564 ?
S00D Cu0B S00D 108.6(3) 15_566 12_767 ?
S00D Cu0B S00D 108.6(3) . 6_564 ?
S00D Cu0B S00D 109.91(13) . 15_566 ?
S00D Cu0B S00D 109.90(14) . 12_767 ?
S00D Cu0B S00D 109.90(13) 12_767 6_564 ?
S00R In0C S00R 104.0(5) 11_667 16_657 ?
S00R In0C S00R 104.0(5) 6_554 . ?
S00R In0C S00R 112.3(3) 16_657 . ?
S00R In0C S00R 112.2(3) 11_667 6_554 ?
S00R In0C S00R 112.2(3) 16_657 6_554 ?
S00R In0C S00R 112.2(3) 11_667 . ?
Cu0B S00D Cu2 109.3(2) . . ?
Cu0B S00D Cu1 110.5(2) . . ?
Cu0B S00D Cu3 110.3(2) . . ?
Cu0B S00D In 110.5(2) . . ?
Cu0B S00D In1 109.3(2) . . ?
Cu0B S00D In2 110.3(2) . . ?
Cu1 S00E In02 107.1(2) . . ?
Cu1 S00E Cu3 106.0(2) . 6_564 ?
Cu3 S00E In02 107.1(2) 6_564 . ?
In S00E In02 107.1(2) . . ?
In S00E Cu3 106.0(2) . 6_564 ?
Cu2 S00F In01 107.3(2) 12_767 . ?
Cu1 S00F In01 107.4(2) . . ?
Cu1 S00F Cu2 106.4(2) . 12_767 ?
In S00F In01 107.4(2) . . ?
In S00F Cu2 106.4(2) . 12_767 ?
Cu2 S00G In01 106.8(2) 15_566 15_566 ?
Cu3 S00G In01 108.2(2) . 15_566 ?
Cu3 S00G Cu2 106.6(2) . 15_566 ?
In2 S00G In01 108.2(2) . 15_566 ?
In2 S00G Cu2 106.6(2) . 15_566 ?
Cu1 S00H In07 107.7(2) 12_767 . ?
Cu1 S00H In08 107.9(3) 12_767 . ?
In08 S00H In07 107.8(2) . . ?
Cu3 S00I In04 107.4(3) 12_767 . ?
Cu3 S00I In07 107.3(2) 12_767 . ?
In07 S00I In04 108.4(3) . . ?
Cu2 S00J In04 107.2(2) 12_767 . ?
Cu2 S00J In08 107.6(2) 12_767 . ?
In04 S00J In08 108.1(3) . . ?
In07 S00K In02 106.5(3) . 15_566 ?
In08 S00L In01 106.4(3) 15_566 . ?
In04 S00M In01 106.4(2) . . ?
In04 S00N In0A 103.5(3) . . ?
In07 S00O In0A 104.1(3) . . ?
In08 S00P In0A 104.3(3) . . ?
Sb09 S00Q In0A 99.0(3) . . ?
Sb09 S00R In0C 96.3(4) . . ?
Sb09 S00S Sb09 100.0(5) 6_554 . ?
S00D In S00E 112.5(2) . . ?
S00D In S00F 111.9(2) . . ?
S00D In S00H 112.9(2) . 15_566 ?
S00E In S00F 106.5(2) . . ?
S00E In S00H 106.2(2) . 15_566 ?
S00F In S00H 106.2(2) . 15_566 ?
S00D In1 S00F 112.3(2) . 15_566 ?
S00D In1 S00G 112.1(2) . 12_767 ?
S00D In1 S00J 112.9(2) . 15_566 ?
S00F In1 S00J 106.5(2) 15_566 15_566 ?
S00G In1 S00F 106.2(2) 12_767 15_566 ?
S00G In1 S00J 106.4(2) 12_767 15_566 ?
S00D In2 S00E 111.7(2) . 6_564 ?
S00D In2 S00G 112.0(2) . . ?
S00D In2 S00I 113.2(2) . 15_566 ?
S00E In2 S00I 106.6(2) 6_564 15_566 ?
S00G In2 S00E 106.9(2) . 6_564 ?
S00G In2 S00I 106.1(2) . 15_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1-Ga
_database_code_depnum_ccdc_archive 'CCDC 2062544'
loop_
_audit_author_name
_audit_author_address
'Yayun Ding'
;Soochow University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_THETM01_1-Ga                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of the crystallography data of this compound was collected. 
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted 
by collecting relatively low resolution for high-quality crystal data.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cu10 Ga62 S124 Sb8)'
_chemical_formula_sum            'Cu5 Ga31 S62 Sb4'
_chemical_formula_weight         4953.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.7439(14)
_cell_length_b                   21.7439(14)
_cell_length_c                   41.698(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19715(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.3913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.5255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             9208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.825
_diffrn_reflns_theta_max         20.825
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3075
_reflns_number_total             5153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.049
_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)+(0.1131P)²+43.0649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Ga1, Cu10}
{Cu9, Ga}
{Cu8, Ga2}
2. Uiso/Uaniso restraints and constraints
Uanis(S00S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ga2) = Uanis(Cu8)
Uanis(Cu8) = Uanis(Ga2)
Uanis(Cu9) = Uanis(Ga)
Uanis(Ga1) = Uanis(Cu10)
3. Others
 Fixed Sof: Ga(0.66667) Ga1(0.66667) Ga2(0.66667) Cu8(0.33333) Cu9(0.33333)
 Cu10(0.33333)
;
_atom_sites_solution_hydrogens   .
_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
Sb01 Sb -0.03790(5) 0.32715(5) 0.19643(2) 0.0518(4) Uani 1 1 d . . . . .
Ga02 Ga 0.000000 0.750000 0.24981(5) 0.0332(6) Uani 1 2 d S T P . .
Ga03 Ga 0.11301(6) 0.53769(6) 0.37468(3) 0.0323(4) Uani 1 1 d . . . . .
Ga Ga -0.10641(6) 0.69387(6) 0.31237(3) 0.0292(4) Uani 0.6667 1 d . . . A 6
Ga1 Ga -0.04936(6) 0.58716(6) 0.37521(3) 0.0287(4) Uani 0.6667 1 d . . . A 3
Ga2 Ga 0.05715(6) 0.64411(6) 0.31212(3) 0.0295(5) Uani 0.6667 1 d . . . A 8
Cu07 Cu 0.000000 0.750000 0.375000 0.0216(8) Uani 1 4 d S T P A .
Ga08 Ga 0.21844(7) 0.59254(7) 0.43658(3) 0.0370(5) Uani 1 1 d . . . . .
Ga09 Ga -0.04865(7) 0.58836(7) 0.24919(3) 0.0371(5) Uani 1 1 d . . . . .
Ga0A Ga 0.00834(7) 0.48072(6) 0.31267(4) 0.0375(5) Uani 1 1 d . . . . .
Ga0B Ga -0.09895(7) 0.43221(7) 0.25339(4) 0.0447(5) Uani 1 1 d . . . . .
Ga0C Ga 0.000000 0.250000 0.125000 0.0648(11) Uani 1 4 d S T P . .
S00D S 0.08514(14) 0.72411(14) 0.27990(8) 0.0276(9) Uani 1 1 d . . . . .
S00E S -0.02469(13) 0.66839(13) 0.34347(7) 0.0194(8) Uani 1 1 d . . . . .
S00F S 0.03072(14) 0.55983(14) 0.40751(7) 0.0268(8) Uani 1 1 d . . . . .
S00G S 0.14067(14) 0.61906(14) 0.34244(7) 0.0261(8) Uani 1 1 d . . . . .
S00H S -0.13391(15) 0.61325(14) 0.27994(8) 0.0314(9) Uani 1 1 d . . . . .
S00I S -0.07497(15) 0.50281(14) 0.34524(8) 0.0303(9) Uani 1 1 d . . . . .
S00J S 0.19385(15) 0.51108(15) 0.40567(8) 0.0366(9) Uani 1 1 d . . . . .
S00K S -0.02434(16) 0.66931(15) 0.21784(8) 0.0393(10) Uani 1 1 d . . . . .
S00L S 0.03600(15) 0.56182(14) 0.27963(8) 0.0315(9) Uani 1 1 d . . . . .
S00M S 0.08952(16) 0.45589(15) 0.34372(8) 0.0378(9) Uani 1 1 d . . . . .
S00N S 0.29914(17) 0.56526(17) 0.46707(9) 0.0462(10) Uani 1 1 d . . . . .
S00O S -0.01607(17) 0.39980(16) 0.28201(9) 0.0458(10) Uani 1 1 d . . . . .
S00P S -0.07339(17) 0.50812(16) 0.21815(9) 0.0448(10) Uani 1 1 d . . . . .
S00Q S -0.13202(18) 0.34974(17) 0.22329(9) 0.0531(11) Uani 1 1 d . . . . .
S00R S -0.0845(2) 0.2598(2) 0.15727(10) 0.0790(16) Uani 1 1 d . . . . .
S00S S 0.000000 0.250000 0.23335(16) 0.105(3) Uani 1 2 d S TU P . .
Cu8 Cu 0.05715(6) 0.64411(6) 0.31212(3) 0.0295(5) Uani 0.3333 1 d . . . A 7
Cu9 Cu -0.10641(6) 0.69387(6) 0.31237(3) 0.0292(4) Uani 0.3333 1 d . . . A 5
Cu10 Cu -0.04936(6) 0.58716(6) 0.37521(3) 0.0287(4) Uani 0.3333 1 d . . . A 4


_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
Sb01 S00Q 2.384(4) . ?
Sb01 S00R 2.415(4) . ?
Sb01 S00S 2.421(4) . ?
Ga02 S00D 2.306(3) . ?
Ga02 S00D 2.306(3) 6_464 ?
Ga02 S00K 2.266(3) 6_464 ?
Ga02 S00K 2.266(3) . ?
Ga03 S00F 2.304(3) . ?
Ga03 S00G 2.302(3) . ?
Ga03 S00J 2.257(3) . ?
Ga03 S00M 2.256(4) . ?
Ga S00D 2.286(3) 6_464 ?
Ga S00E 2.268(3) . ?
Ga S00F 2.280(3) 11_566 ?
Ga S00H 2.293(3) . ?
Ga1 S00E 2.271(3) . ?
Ga1 S00F 2.280(3) . ?
Ga1 S00G 2.280(3) 11_566 ?
Ga1 S00I 2.288(3) . ?
Ga2 S00D 2.281(3) . ?
Ga2 S00E 2.270(3) . ?
Ga2 S00G 2.279(3) . ?
Ga2 S00L 2.291(3) . ?
Cu07 S00E 2.273(3) 16_666 ?
Cu07 S00E 2.273(3) 6_464 ?
Cu07 S00E 2.273(3) 11_566 ?
Cu07 S00E 2.273(3) . ?
Ga08 S00H 2.317(3) 16_666 ?
Ga08 S00I 2.317(3) 16_666 ?
Ga08 S00J 2.255(3) . ?
Ga08 S00N 2.247(4) . ?
Ga09 S00H 2.318(4) . ?
Ga09 S00K 2.255(4) . ?
Ga09 S00L 2.309(3) . ?
Ga09 S00P 2.238(4) . ?
Ga0A S00I 2.314(3) . ?
Ga0A S00L 2.317(4) . ?
Ga0A S00M 2.254(4) . ?
Ga0A S00O 2.239(4) . ?
Ga0B S00N 2.272(4) 11_566 ?
Ga0B S00O 2.273(4) . ?
Ga0B S00P 2.279(4) . ?
Ga0B S00Q 2.304(4) . ?
Ga0C S00R 2.287(4) 12_666 ?
Ga0C S00R 2.287(4) . ?
Ga0C S00R 2.287(4) 6_454 ?
Ga0C S00R 2.287(4) 15 ?
S00D Cu8 2.281(3) . ?
S00E Cu8 2.270(3) . ?
S00E Cu9 2.268(3) . ?
S00E Cu10 2.271(3) . ?
S00F Cu10 2.280(3) . ?
S00G Cu8 2.279(3) . ?
S00H Cu9 2.293(3) . ?
S00I Cu10 2.288(3) . ?
S00L Cu8 2.291(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
S00Q Sb01 S00R 94.75(14) . . ?
S00Q Sb01 S00S 97.82(14) . . ?
S00R Sb01 S00S 98.78(16) . . ?
S00D Ga02 S00D 114.09(18) . 6_464 ?
S00K Ga02 S00D 108.76(12) 6_464 . ?
S00K Ga02 S00D 108.75(12) . 6_464 ?
S00K Ga02 S00D 108.57(11) . . ?
S00K Ga02 S00D 108.57(11) 6_464 6_464 ?
S00K Ga02 S00K 107.93(19) 6_464 . ?
S00G Ga03 S00F 112.91(12) . . ?
S00J Ga03 S00F 108.56(13) . . ?
S00J Ga03 S00G 109.14(13) . . ?
S00M Ga03 S00F 109.20(13) . . ?
S00M Ga03 S00G 109.32(13) . . ?
S00M Ga03 S00J 107.57(13) . . ?
S00D Ga S00H 107.45(12) 6_464 . ?
S00E Ga S00D 111.75(12) . 6_464 ?
S00E Ga S00F 111.71(12) . 11_566 ?
S00E Ga S00H 110.77(12) . . ?
S00F Ga S00D 107.38(12) 11_566 6_464 ?
S00F Ga S00H 107.56(12) 11_566 . ?
S00E Ga1 S00F 111.50(12) . . ?
S00E Ga1 S00G 111.35(12) . 11_566 ?
S00E Ga1 S00I 111.25(12) . . ?
S00F Ga1 S00I 107.43(12) . . ?
S00G Ga1 S00F 107.45(12) 11_566 . ?
S00G Ga1 S00I 107.65(12) 11_566 . ?
S00D Ga2 S00L 107.51(13) . . ?
S00E Ga2 S00D 111.77(12) . . ?
S00E Ga2 S00G 111.15(12) . . ?
S00E Ga2 S00L 111.40(12) . . ?
S00G Ga2 S00D 107.24(12) . . ?
S00G Ga2 S00L 107.54(12) . . ?
S00E Cu07 S00E 109.56(7) . 16_666 ?
S00E Cu07 S00E 109.56(7) 6_464 11_566 ?
S00E Cu07 S00E 109.30(14) . 6_464 ?
S00E Cu07 S00E 109.30(14) 16_666 11_566 ?
S00E Cu07 S00E 109.56(7) 16_666 6_464 ?
S00E Cu07 S00E 109.55(7) . 11_566 ?
S00H Ga08 S00I 112.39(12) 16_666 16_666 ?
S00J Ga08 S00H 109.65(13) . 16_666 ?
S00J Ga08 S00I 110.17(13) . 16_666 ?
S00N Ga08 S00H 108.44(13) . 16_666 ?
S00N Ga08 S00I 108.53(13) . 16_666 ?
S00N Ga08 S00J 107.53(13) . . ?
S00K Ga09 S00H 109.01(13) . . ?
S00K Ga09 S00L 109.08(13) . . ?
S00L Ga09 S00H 113.07(13) . . ?
S00P Ga09 S00H 108.04(14) . . ?
S00P Ga09 S00K 109.24(14) . . ?
S00P Ga09 S00L 108.34(14) . . ?
S00I Ga0A S00L 113.21(12) . . ?
S00M Ga0A S00I 109.00(13) . . ?
S00M Ga0A S00L 108.69(13) . . ?
S00O Ga0A S00I 108.22(14) . . ?
S00O Ga0A S00L 108.67(14) . . ?
S00O Ga0A S00M 108.99(14) . . ?
S00N Ga0B S00O 114.94(15) 11_566 . ?
S00N Ga0B S00P 114.88(15) 11_566 . ?
S00N Ga0B S00Q 100.26(14) 11_566 . ?
S00O Ga0B S00P 111.69(15) . . ?
S00O Ga0B S00Q 106.98(14) . . ?
S00P Ga0B S00Q 106.77(14) . . ?
S00R Ga0C S00R 107.9(2) . 6_454 ?
S00R Ga0C S00R 110.26(11) 12_666 6_454 ?
S00R Ga0C S00R 110.26(11) . 12_666 ?
S00R Ga0C S00R 110.26(11) 6_454 15 ?
S00R Ga0C S00R 107.9(2) 12_666 15 ?
S00R Ga0C S00R 110.26(11) . 15 ?
Ga S00D Ga02 107.10(13) 6_464 . ?
Ga2 S00D Ga02 107.00(13) . . ?
Ga2 S00D Ga 107.46(13) . 6_464 ?
Cu8 S00D Ga02 107.00(13) . . ?
Cu8 S00D Ga 107.46(13) . 6_464 ?
Ga S00E Cu07 108.97(12) . . ?
Ga1 S00E Cu07 109.01(12) . . ?
Ga2 S00E Cu07 109.24(12) . . ?
Cu8 S00E Cu07 109.24(12) . . ?
Cu9 S00E Cu07 108.97(12) . . ?
Cu10 S00E Cu07 109.01(12) . . ?
Ga S00F Ga03 107.83(13) 16_666 . ?
Ga1 S00F Ga03 107.25(13) . . ?
Ga1 S00F Ga 107.59(13) . 16_666 ?
Cu10 S00F Ga03 107.25(13) . . ?
Cu10 S00F Ga 107.59(13) . 16_666 ?
Ga1 S00G Ga03 107.93(13) 16_666 . ?
Ga2 S00G Ga03 107.42(13) . . ?
Ga2 S00G Ga1 108.10(13) . 16_666 ?
Cu8 S00G Ga03 107.42(13) . . ?
Cu8 S00G Ga1 108.10(13) . 16_666 ?
Ga S00H Ga08 106.76(13) . 11_566 ?
Ga S00H Ga09 107.22(13) . . ?
Ga08 S00H Ga09 109.34(14) 11_566 . ?
Cu9 S00H Ga08 106.76(13) . 11_566 ?
Cu9 S00H Ga09 107.22(13) . . ?
Ga1 S00I Ga08 106.55(13) . 11_566 ?
Ga1 S00I Ga0A 107.24(13) . . ?
Ga0A S00I Ga08 109.03(14) . 11_566 ?
Cu10 S00I Ga08 106.55(13) . 11_566 ?
Cu10 S00I Ga0A 107.24(13) . . ?
Ga08 S00J Ga03 108.09(14) . . ?
Ga09 S00K Ga02 108.54(15) . . ?
Ga2 S00L Ga09 106.85(13) . . ?
Ga2 S00L Ga0A 107.15(14) . . ?
Ga09 S00L Ga0A 108.07(14) . . ?
Cu8 S00L Ga09 106.85(13) . . ?
Cu8 S00L Ga0A 107.15(14) . . ?
Ga0A S00M Ga03 108.48(14) . . ?
Ga08 S00N Ga0B 103.26(15) . 16_666 ?
Ga0A S00O Ga0B 104.13(15) . . ?
Ga09 S00P Ga0B 104.50(15) . . ?
Ga0B S00Q Sb01 98.54(15) . . ?
Ga0C S00R Sb01 96.77(16) . . ?
Sb01 S00S Sb01 101.0(2) . 6_454 ?
S00D Cu8 S00L 107.51(13) . . ?
S00E Cu8 S00D 111.77(12) . . ?
S00E Cu8 S00G 111.15(12) . . ?
S00E Cu8 S00L 111.40(12) . . ?
S00G Cu8 S00D 107.24(12) . . ?
S00G Cu8 S00L 107.54(12) . . ?
S00D Cu9 S00H 107.45(12) 6_464 . ?
S00E Cu9 S00D 111.75(12) . 6_464 ?
S00E Cu9 S00F 111.71(12) . 11_566 ?
S00E Cu9 S00H 110.77(12) . . ?
S00F Cu9 S00D 107.38(12) 11_566 6_464 ?
S00F Cu9 S00H 107.56(12) 11_566 . ?
S00E Cu10 S00F 111.50(12) . . ?
S00E Cu10 S00G 111.35(12) . 11_566 ?
S00E Cu10 S00I 111.25(12) . . ?
S00F Cu10 S00I 107.43(12) . . ?
S00G Cu10 S00F 107.45(12) 11_566 . ?
S00G Cu10 S00I 107.65(12) 11_566 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.742 -0.515 -0.410 11071.7 10435.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2-Ga
_database_code_depnum_ccdc_archive 'CCDC 2062545'
loop_
_audit_author_name
_audit_author_address
'Yayun Ding'
;Soochow University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_THETM01_2-Ga                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of the crystallography data of this compound was collected. 
However, the high angle data was dominated by noise [I/sigma < 2.0] and was omitted 
by collecting relatively low resolution for high-quality crystal data.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(Cu5 Ga30 S56 Sb1)'
_chemical_formula_sum            'Cu5 Ga30 S56 Sb'
_chemical_formula_weight         4326.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   20.424(4)
_cell_length_b                   20.424(4)
_cell_length_c                   47.512(10)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     17164(8)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.066
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.6655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            206100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.269
_diffrn_reflns_theta_max         23.269
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6203
_reflns_number_total             8347
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.042
_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)+(0.0718P)²+279.1938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cu10, Ga1A}
{Cu11, Ga2A}
{Ga3A, Cu12}
{Ga4A, Cu13}
2. Uiso/Uaniso restraints and constraints
Uanis(Cu10) = Uanis(Ga1A)
Uanis(Cu11) = Uanis(Ga2A)
Uanis(Ga3A) = Uanis(Cu12)
Uanis(Ga4A) = Uanis(Cu13)
3. Others
 Fixed Sof: Cu13(0.33333) Cu10(0.33333) Cu11(0.33333) Cu12(0.33333)
 Ga1A(0.66667) Ga2A(0.66667) Ga3A(0.66667) Ga4A(0.66667)
;
_atom_sites_solution_hydrogens   .
_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
Sb01 Sb 1.000000 1.000000 0.34446(3) 0.0266(3) Uani 1 3 d S T P . .
Ga02 Ga 0.52183(5) 0.42790(5) 0.33555(2) 0.0185(3) Uani 1 1 d . . . . .
Cu13 Cu 0.83444(6) 0.52542(5) 0.39896(2) 0.0187(3) Uani 0.3333 1 d . . . A 10
Cu10 Cu 0.64158(5) 0.50111(5) 0.39907(2) 0.0192(3) Uani 0.3333 1 d . . . A 3
Ga05 Ga 0.76134(6) 0.57257(5) 0.46196(2) 0.0224(3) Uani 1 1 d . . . . .
Cu11 Cu 0.59408(6) 0.38134(6) 0.46215(2) 0.0201(3) Uani 0.3333 1 d . . . A 5
Cu12 Cu 0.54741(5) 0.26105(5) 0.33546(2) 0.0175(3) Uani 0.3333 1 d . . . B 8
Ga08 Ga 0.71510(6) 0.45499(6) 0.52544(2) 0.0255(3) Uani 1 1 d . . . . .
Cu09 Cu 0.666667 0.333333 0.39888(4) 0.0148(4) Uani 1 3 d S T P A .
Ga0A Ga 0.68620(5) 0.61898(5) 0.33539(2) 0.0218(3) Uani 1 1 d . . . . .
Ga0B Ga 0.80983(6) 0.69367(5) 0.39959(2) 0.0239(3) Uani 1 1 d . . . . .
Ga0C Ga 0.35650(5) 0.23818(5) 0.33496(2) 0.0216(3) Uani 1 1 d . . . . .
Ga0D Ga 0.85169(6) 0.80017(5) 0.33631(2) 0.0260(3) Uani 1 1 d . . . . .
Ga0E Ga 0.666667 0.333333 0.58476(4) 0.0355(5) Uani 1 3 d S T P . .
S00F S 0.59444(12) 0.38020(12) 0.31765(5) 0.0179(5) Uani 1 1 d . . . . .
S00G S 0.666667 0.333333 0.44672(8) 0.0145(8) Uani 1 3 d S T P . .
S00H S 0.59135(13) 0.38319(13) 0.51043(5) 0.0226(5) Uani 1 1 d . . . . .
S00I S 0.42835(12) 0.18833(13) 0.31761(5) 0.0220(5) Uani 1 1 d . . . . .
S00J S 0.71420(12) 0.45367(11) 0.38316(5) 0.0164(5) Uani 1 1 d . . . . .
S00K S 0.63813(12) 0.50245(12) 0.44709(5) 0.0191(5) Uani 1 1 d . . . . .
S00L S 0.83906(12) 0.52800(12) 0.44695(5) 0.0197(5) Uani 1 1 d . . . . .
S00M S 0.91142(12) 0.48115(12) 0.38395(5) 0.0190(5) Uani 1 1 d . . . . .
S00N S 0.88635(13) 0.64753(12) 0.38374(5) 0.0218(5) Uani 1 1 d . . . . .
S00O S 0.56716(13) 0.54652(13) 0.31948(6) 0.0261(6) Uani 1 1 d . . . . .
S00P S 0.40295(13) 0.35759(13) 0.31923(6) 0.0277(6) Uani 1 1 d . . . . .
S00Q S 0.23864(13) 0.16906(13) 0.31869(6) 0.0300(6) Uani 1 1 d . . . . .
S00R S 0.68610(13) 0.62263(12) 0.38393(5) 0.0212(5) Uani 1 1 d . . . . .
S00S S 0.76255(14) 0.57429(13) 0.50958(5) 0.0275(6) Uani 1 1 d . . . . .
S00T S 0.88729(13) 0.91708(12) 0.31802(6) 0.0306(6) Uani 1 1 d . . . . .
S00U S 0.80956(14) 0.69292(12) 0.44694(5) 0.0274(6) Uani 1 1 d . . . . .
S00V S 0.73145(14) 0.73624(13) 0.31907(6) 0.0295(6) Uani 1 1 d . . . . .
S00W S 0.71575(16) 0.45638(15) 0.57266(6) 0.0347(7) Uani 1 1 d . . . . .
S00X S 0.85910(15) 0.81241(13) 0.38398(6) 0.0311(6) Uani 1 1 d . . . . .
S00Y S 0.666667 0.333333 0.63276(13) 0.078(2) Uani 1 3 d S T P . .
Ga1A Ga 0.64158(5) 0.50111(5) 0.39907(2) 0.0192(3) Uani 0.6667 1 d . . . A 4
Ga2A Ga 0.59408(6) 0.38134(6) 0.46215(2) 0.0201(3) Uani 0.6667 1 d . . . A 6
Ga3A Ga 0.54741(5) 0.26105(5) 0.33546(2) 0.0175(3) Uani 0.6667 1 d . . . B 7
Ga4A Ga 0.83444(6) 0.52542(5) 0.39896(2) 0.0187(3) Uani 0.6667 1 d . . . A 9


_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
Sb01 S00T 2.418(3) 3_675 ?
Sb01 S00T 2.418(3) . ?
Sb01 S00T 2.418(3) 2_765 ?
Ga02 S00F 2.306(2) . ?
Ga02 S00M 2.302(3) 2_655 ?
Ga02 S00O 2.251(2) . ?
Ga02 S00P 2.252(2) . ?
Cu13 S00J 2.268(2) . ?
Cu13 S00L 2.281(3) . ?
Cu13 S00M 2.285(2) . ?
Cu13 S00N 2.285(2) . ?
Cu10 S00J 2.269(2) . ?
Cu10 S00K 2.283(3) . ?
Cu10 S00M 2.295(2) 2_655 ?
Cu10 S00R 2.291(2) . ?
Ga05 S00K 2.298(2) . ?
Ga05 S00L 2.303(2) . ?
Ga05 S00S 2.263(3) . ?
Ga05 S00U 2.258(3) . ?
Cu11 S00G 2.2692(16) . ?
Cu11 S00H 2.296(3) . ?
Cu11 S00K 2.284(2) . ?
Cu11 S00L 2.285(2) 2_655 ?
Cu12 S00F 2.287(2) 2_655 ?
Cu12 S00F 2.285(2) . ?
Cu12 S00I 2.286(2) . ?
Cu12 S00J 2.267(3) 2_655 ?
Ga08 S00H 2.311(3) . ?
Ga08 S00H 2.312(3) 3_665 ?
Ga08 S00S 2.254(3) . ?
Ga08 S00W 2.244(3) . ?
Cu09 S00G 2.273(4) . ?
Cu09 S00J 2.270(2) 2_655 ?
Cu09 S00J 2.271(2) . ?
Cu09 S00J 2.271(2) 3_665 ?
Ga0A S00I 2.318(3) 3_665 ?
Ga0A S00O 2.253(3) . ?
Ga0A S00R 2.307(3) . ?
Ga0A S00V 2.231(3) . ?
Ga0B S00N 2.317(2) . ?
Ga0B S00R 2.319(3) . ?
Ga0B S00U 2.250(3) . ?
Ga0B S00X 2.237(3) . ?
Ga0C S00I 2.316(3) . ?
Ga0C S00N 2.319(3) 2_655 ?
Ga0C S00P 2.257(3) . ?
Ga0C S00Q 2.233(2) . ?
Ga0D S00Q 2.278(3) 3_665 ?
Ga0D S00T 2.291(3) . ?
Ga0D S00V 2.280(3) . ?
Ga0D S00X 2.276(3) . ?
Ga0E S00W 2.265(3) 2_655 ?
Ga0E S00W 2.265(3) . ?
Ga0E S00W 2.265(3) 3_665 ?
Ga0E S00Y 2.280(6) . ?
S00F Ga3A 2.285(2) . ?
S00G Ga2A 2.2692(16) . ?
S00H Ga2A 2.296(3) . ?
S00I Ga3A 2.286(2) . ?
S00J Ga1A 2.269(2) . ?
S00J Ga4A 2.268(2) . ?
S00K Ga1A 2.283(3) . ?
S00K Ga2A 2.284(2) . ?
S00L Ga4A 2.281(3) . ?
S00M Ga4A 2.285(2) . ?
S00N Ga4A 2.285(2) . ?
S00R Ga1A 2.291(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
S00T Sb01 S00T 95.46(10) 3_675 2_765 ?
S00T Sb01 S00T 95.45(10) 2_765 . ?
S00T Sb01 S00T 95.46(10) 3_675 . ?
S00M Ga02 S00F 114.01(9) 2_655 . ?
S00O Ga02 S00F 108.93(9) . . ?
S00O Ga02 S00M 108.49(9) . 2_655 ?
S00O Ga02 S00P 107.55(9) . . ?
S00P Ga02 S00F 108.65(9) . . ?
S00P Ga02 S00M 109.02(10) . 2_655 ?
S00J Cu13 S00L 111.39(9) . . ?
S00J Cu13 S00M 112.21(9) . . ?
S00J Cu13 S00N 111.23(9) . . ?
S00L Cu13 S00M 107.00(9) . . ?
S00L Cu13 S00N 107.45(9) . . ?
S00M Cu13 S00N 107.31(9) . . ?
S00J Cu10 S00K 111.64(9) . . ?
S00J Cu10 S00M 111.57(9) . 2_655 ?
S00J Cu10 S00R 111.59(9) . . ?
S00K Cu10 S00M 106.85(9) . 2_655 ?
S00K Cu10 S00R 107.39(9) . . ?
S00R Cu10 S00M 107.55(9) . 2_655 ?
S00K Ga05 S00L 114.52(9) . . ?
S00S Ga05 S00K 108.49(10) . . ?
S00S Ga05 S00L 108.15(10) . . ?
S00U Ga05 S00K 109.09(9) . . ?
S00U Ga05 S00L 108.71(10) . . ?
S00U Ga05 S00S 107.68(10) . . ?
S00G Cu11 S00H 110.88(11) . . ?
S00G Cu11 S00K 112.23(8) . . ?
S00G Cu11 S00L 111.72(8) . 2_655 ?
S00K Cu11 S00H 107.14(9) . . ?
S00K Cu11 S00L 107.26(9) . 2_655 ?
S00L Cu11 S00H 107.35(9) 2_655 . ?
S00F Cu12 S00F 107.02(11) . 2_655 ?
S00F Cu12 S00I 107.38(9) . . ?
S00I Cu12 S00F 106.93(9) . 2_655 ?
S00J Cu12 S00F 111.92(9) 2_655 . ?
S00J Cu12 S00F 112.01(9) 2_655 2_655 ?
S00J Cu12 S00I 111.30(9) 2_655 . ?
S00H Ga08 S00H 113.30(11) . 3_665 ?
S00S Ga08 S00H 109.05(10) . 3_665 ?
S00S Ga08 S00H 108.99(10) . . ?
S00W Ga08 S00H 108.22(10) . 3_665 ?
S00W Ga08 S00H 108.30(10) . . ?
S00W Ga08 S00S 108.90(10) . . ?
S00J Cu09 S00G 109.20(7) 3_665 . ?
S00J Cu09 S00G 109.20(7) 2_655 . ?
S00J Cu09 S00G 109.21(7) . . ?
S00J Cu09 S00J 109.74(7) 3_665 2_655 ?
S00J Cu09 S00J 109.74(7) 2_655 . ?
S00J Cu09 S00J 109.74(7) 3_665 . ?
S00O Ga0A S00I 108.46(10) . 3_665 ?
S00O Ga0A S00R 109.78(10) . . ?
S00R Ga0A S00I 112.89(9) . 3_665 ?
S00V Ga0A S00I 108.31(10) . 3_665 ?
S00V Ga0A S00O 108.68(9) . . ?
S00V Ga0A S00R 108.63(10) . . ?
S00N Ga0B S00R 112.75(9) . . ?
S00U Ga0B S00N 108.79(10) . . ?
S00U Ga0B S00R 108.56(10) . . ?
S00X Ga0B S00N 107.69(10) . . ?
S00X Ga0B S00R 109.31(10) . . ?
S00X Ga0B S00U 109.71(10) . . ?
S00I Ga0C S00N 112.97(9) . 2_655 ?
S00P Ga0C S00I 109.93(10) . . ?
S00P Ga0C S00N 108.77(10) . 2_655 ?
S00Q Ga0C S00I 108.57(10) . . ?
S00Q Ga0C S00N 108.62(10) . 2_655 ?
S00Q Ga0C S00P 107.84(9) . . ?
S00Q Ga0D S00T 108.17(10) 3_665 . ?
S00Q Ga0D S00V 114.47(10) 3_665 . ?
S00V Ga0D S00T 98.64(9) . . ?
S00X Ga0D S00Q 112.60(11) . 3_665 ?
S00X Ga0D S00T 107.09(10) . . ?
S00X Ga0D S00V 114.44(11) . . ?
S00W Ga0E S00W 113.79(7) 3_665 . ?
S00W Ga0E S00W 113.79(7) 2_655 . ?
S00W Ga0E S00W 113.79(7) 3_665 2_655 ?
S00W Ga0E S00Y 104.70(8) . . ?
S00W Ga0E S00Y 104.70(8) 3_665 . ?
S00W Ga0E S00Y 104.70(8) 2_655 . ?
Cu12 S00F Ga02 107.25(9) . . ?
Cu12 S00F Ga02 106.98(9) 3_665 . ?
Ga3A S00F Ga02 107.25(9) . . ?
Cu11 S00G Cu11 110.09(9) 2_655 . ?
Cu11 S00G Cu11 110.10(9) 2_655 3_665 ?
Cu11 S00G Cu11 110.09(9) 3_665 . ?
Cu11 S00G Cu09 108.84(9) 2_655 . ?
Cu11 S00G Cu09 108.84(9) . . ?
Cu11 S00G Cu09 108.84(9) 3_665 . ?
Ga2A S00G Cu09 108.84(9) . . ?
Cu11 S00H Ga08 106.90(10) . . ?
Ga08 S00H Ga08 108.55(10) . 2_655 ?
Ga2A S00H Ga08 106.90(10) . . ?
Cu12 S00I Ga0A 107.38(10) . 2_655 ?
Cu12 S00I Ga0C 106.51(10) . . ?
Ga0C S00I Ga0A 108.75(10) . 2_655 ?
Ga3A S00I Ga0A 107.38(10) . 2_655 ?
Ga3A S00I Ga0C 106.51(10) . . ?
Cu13 S00J Cu09 109.23(9) . . ?
Cu10 S00J Cu09 109.61(9) . . ?
Cu12 S00J Cu09 108.73(10) 3_665 . ?
Ga1A S00J Cu09 109.61(9) . . ?
Ga4A S00J Cu09 109.23(9) . . ?
Cu10 S00K Ga05 106.50(10) . . ?
Cu11 S00K Ga05 107.12(10) . . ?
Ga1A S00K Ga05 106.50(10) . . ?
Ga2A S00K Ga05 107.12(10) . . ?
Cu13 S00L Ga05 106.86(10) . . ?
Cu13 S00L Cu11 107.42(10) . 3_665 ?
Cu11 S00L Ga05 107.39(10) 3_665 . ?
Ga4A S00L Ga05 106.86(10) . . ?
Ga4A S00L Cu11 107.42(10) . 3_665 ?
Cu13 S00M Ga02 106.82(9) . 3_665 ?
Cu10 S00M Ga02 107.10(9) 3_665 3_665 ?
Ga4A S00M Ga02 106.82(9) . 3_665 ?
Cu13 S00N Ga0B 107.56(10) . . ?
Ga0B S00N Ga0C 108.37(10) . 3_665 ?
Ga4A S00N Ga0B 107.56(10) . . ?
Ga02 S00O Ga0A 108.74(10) . . ?
Ga02 S00P Ga0C 108.16(10) . . ?
Ga0C S00Q Ga0D 103.66(10) . 2_655 ?
Cu10 S00R Ga0A 106.58(9) . . ?
Cu10 S00R Ga0B 107.17(10) . . ?
Ga0A S00R Ga0B 108.82(10) . . ?
Ga1A S00R Ga0A 106.58(9) . . ?
Ga1A S00R Ga0B 107.17(10) . . ?
Ga08 S00S Ga05 108.78(10) . . ?
Ga0D S00T Sb01 103.16(11) . . ?
Ga0B S00U Ga05 108.77(10) . . ?
Ga0A S00V Ga0D 103.84(10) . . ?
Ga08 S00W Ga0E 104.08(12) . . ?
Ga0B S00X Ga0D 103.99(10) . . ?
S00J Ga1A S00K 111.64(9) . . ?
S00J Ga1A S00M 111.57(9) . 2_655 ?
S00J Ga1A S00R 111.59(9) . . ?
S00K Ga1A S00M 106.85(9) . 2_655 ?
S00K Ga1A S00R 107.39(9) . . ?
S00R Ga1A S00M 107.55(9) . 2_655 ?
S00G Ga2A S00H 110.88(11) . . ?
S00G Ga2A S00K 112.23(8) . . ?
S00G Ga2A S00L 111.72(8) . 2_655 ?
S00K Ga2A S00H 107.14(9) . . ?
S00K Ga2A S00L 107.26(9) . 2_655 ?
S00L Ga2A S00H 107.35(9) 2_655 . ?
S00F Ga3A S00F 107.02(11) . 2_655 ?
S00F Ga3A S00I 107.38(9) . . ?
S00I Ga3A S00F 106.93(9) . 2_655 ?
S00J Ga3A S00F 112.01(9) 2_655 2_655 ?
S00J Ga3A S00F 111.92(9) 2_655 . ?
S00J Ga3A S00I 111.30(9) 2_655 . ?
S00J Ga4A S00L 111.39(9) . . ?
S00J Ga4A S00M 112.21(9) . . ?
S00J Ga4A S00N 111.23(9) . . ?
S00L Ga4A S00M 107.00(9) . . ?
S00L Ga4A S00N 107.45(9) . . ?
S00M Ga4A S00N 107.31(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.311 -0.715 -0.565 9547.5 3378.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
