# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_svib1616_0m
_database_code_depnum_ccdc_archive 'CCDC 2082408'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Ca1 In2'
_chemical_formula_sum            'As2 Ca In2'
_chemical_formula_weight         419.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_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           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   4.1482(6)
_cell_length_b                   4.1482
_cell_length_c                   17.726(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     264.16(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    829
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    21.949
_exptl_absorpt_correction_T_max  0.2644
_exptl_absorpt_correction_T_min  0.1865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -5.00 0.0200
5.00 -3.00 1.00 0.0180
-1.00 1.00 -4.00 0.0270
0.00 1.00 -6.00 0.0360
0.00 -1.00 6.00 0.0270
-1.00 0.00 4.00 0.0330
1.00 -1.00 4.00 0.0130
1.00 0.00 -5.00 0.0290
1.00 6.00 6.00 0.0260
-2.00 -2.00 -5.00 0.0330
-4.00 4.00 -3.00 0.0290
1.00 0.00 -2.00 0.0270
-4.00 1.00 4.00 0.0200

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3188
_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         29.587
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source_current           30.0
_diffrn_source_power             1.38
_diffrn_source_voltage           46.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                147
_reflns_number_total             178
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0132
_refine_ls_restrained_S_all      1.007
_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)+(0.0163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0280
_refine_ls_wR_factor_ref         0.0299
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
In In 0.333333 0.666667 0.17198(2) 0.01029(15) Uani 1 6 d S T P . .
As As 0.333333 0.666667 0.60362(3) 0.00922(16) Uani 1 6 d S T P . .
Ca Ca 0.000000 0.000000 0.000000 0.0108(3) Uani 1 12 d S T P . .


_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
In In 2.7659(11) 16_556 ?
In As 2.6841(5) 4_564 ?
In As 2.6841(5) 4_674 ?
In As 2.6841(5) 4_664 ?
In Ca 3.8769(6) . ?
In Ca 3.8769(6) 1_665 ?
In Ca 3.8769(6) 1_565 ?
As Ca 3.0182(5) 4_565 ?
As Ca 3.0182(5) 4_665 ?
As Ca 3.0182(5) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In In Ca 141.847(8) 16_556 1_665 ?
In In Ca 141.847(8) 16_556 . ?
In In Ca 141.847(8) 16_556 1_565 ?
As In In 116.838(14) 4_564 16_556 ?
As In In 116.838(14) 4_674 16_556 ?
As In In 116.839(14) 4_664 16_556 ?
As In As 101.201(18) 4_674 4_664 ?
As In As 101.201(18) 4_564 4_664 ?
As In As 101.201(18) 4_564 4_674 ?
As In Ca 50.903(10) 4_674 1_665 ?
As In Ca 50.903(10) 4_564 1_565 ?
As In Ca 50.903(10) 4_664 . ?
As In Ca 50.903(10) 4_564 . ?
As In Ca 101.31(2) 4_674 . ?
As In Ca 50.903(10) 4_664 1_665 ?
As In Ca 50.903(10) 4_674 1_565 ?
As In Ca 101.31(2) 4_664 1_565 ?
As In Ca 101.31(2) 4_564 1_665 ?
Ca In Ca 64.687(13) 1_565 . ?
Ca In Ca 64.687(13) 1_565 1_665 ?
Ca In Ca 64.687(14) . 1_665 ?
In As In 101.200(18) 4_675 4_565 ?
In As In 101.199(18) 4_675 4_665 ?
In As In 101.199(18) 4_565 4_665 ?
In As Ca 169.35(2) 4_565 4_665 ?
In As Ca 85.455(10) 4_665 4 ?
In As Ca 85.455(10) 4_565 4 ?
In As Ca 169.35(2) 4_665 4_565 ?
In As Ca 85.455(11) 4_675 4_665 ?
In As Ca 169.35(2) 4_675 4 ?
In As Ca 85.455(11) 4_665 4_665 ?
In As Ca 85.455(11) 4_675 4_565 ?
In As Ca 85.455(10) 4_565 4_565 ?
Ca As Ca 86.817(17) 4_565 4_665 ?
Ca As Ca 86.817(16) 4_565 4 ?
Ca As Ca 86.817(17) 4 4_665 ?
In Ca In 115.313(13) 13 1_445 ?
In Ca In 180.0 13_665 1_445 ?
In Ca In 64.687(13) 13_565 13_665 ?
In Ca In 180.0 . 13 ?
In Ca In 115.313(13) 13_565 1_445 ?
In Ca In 64.687(13) . 1_545 ?
In Ca In 115.313(13) 13_565 . ?
In Ca In 64.687(13) 1_545 1_445 ?
In Ca In 64.687(14) . 1_445 ?
In Ca In 64.687(13) 13_565 13 ?
In Ca In 115.313(14) . 13_665 ?
In Ca In 115.313(14) 1_545 13 ?
In Ca In 64.687(13) 13 13_665 ?
In Ca In 180.0 13_565 1_545 ?
In Ca In 115.313(13) 1_545 13_665 ?
As Ca In 136.358(8) 16_446 1_545 ?
As Ca In 136.358(8) 4_564 13_665 ?
As Ca In 90.665(18) 16_546 13_565 ?
As Ca In 43.642(8) 16_446 13_565 ?
As Ca In 136.357(8) 4_554 13_665 ?
As Ca In 136.358(8) 4_664 13_565 ?
As Ca In 89.335(18) 4_564 13_565 ?
As Ca In 43.642(8) 16_556 13_565 ?
As Ca In 89.334(18) 4_664 13_665 ?
As Ca In 136.358(8) 4_554 13_565 ?
As Ca In 90.665(18) 4_564 1_545 ?
As Ca In 136.358(8) 16_546 . ?
As Ca In 90.666(18) 4_554 . ?
As Ca In 43.642(8) 4_564 . ?
As Ca In 43.642(8) 16_546 13_665 ?
As Ca In 43.642(8) 4_564 1_445 ?
As Ca In 90.666(18) 16_446 13_665 ?
As Ca In 90.666(18) 4_664 1_445 ?
As Ca In 43.643(8) 16_556 13_665 ?
As Ca In 136.357(8) 4_664 13 ?
As Ca In 89.335(18) 16_546 1_545 ?
As Ca In 90.666(18) 16_556 13 ?
As Ca In 89.334(18) 4_554 13 ?
As Ca In 136.358(8) 16_556 1_545 ?
As Ca In 136.358(8) 16_546 1_445 ?
As Ca In 43.642(8) 4_554 1_545 ?
As Ca In 89.334(18) 16_446 1_445 ?
As Ca In 136.357(8) 16_446 . ?
As Ca In 136.357(8) 16_556 1_445 ?
As Ca In 43.643(8) 4_554 1_445 ?
As Ca In 43.643(8) 4_664 . ?
As Ca In 43.642(8) 16_546 13 ?
As Ca In 89.334(18) 16_556 . ?
As Ca In 136.358(8) 4_564 13 ?
As Ca In 43.643(8) 16_446 13 ?
As Ca In 43.642(8) 4_664 1_545 ?
As Ca As 86.816(16) 16_546 16_556 ?
As Ca As 180.000(18) 16_556 4_554 ?
As Ca As 93.184(17) 16_546 4_664 ?
As Ca As 93.184(16) 4_564 16_556 ?
As Ca As 86.816(17) 16_546 16_446 ?
As Ca As 86.815(16) 16_446 16_556 ?
As Ca As 180.000(18) 16_446 4_664 ?
As Ca As 93.185(16) 4_664 16_556 ?
As Ca As 180.000(18) 16_546 4_564 ?
As Ca As 93.184(16) 16_546 4_554 ?
As Ca As 93.184(17) 4_564 16_446 ?
As Ca As 86.816(16) 4_564 4_554 ?
As Ca As 86.816(17) 4_564 4_664 ?
As Ca As 93.185(16) 16_446 4_554 ?
As Ca As 86.815(16) 4_664 4_554 ?
_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_mo_svib1414_0m
_database_code_depnum_ccdc_archive 'CCDC 2082410'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Ba In2'
_chemical_formula_sum            'As2 Ba In2'
_chemical_formula_weight         516.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'

_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           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   10.2746(11)
_cell_length_b                   4.3005(5)
_cell_length_c                   13.3317(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.569(2)
_cell_angle_gamma                90
_cell_volume                     586.29(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1682
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.254
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    25.482
_exptl_absorpt_correction_T_max  0.1779
_exptl_absorpt_correction_T_min  0.0784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1363 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.4407.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6.00 -2.00 -1.00 0.0400
6.00 2.00 5.00 0.0280
-3.00 2.00 2.00 0.0420
-5.00 -1.00 -3.00 0.0450
-6.00 -2.00 -5.00 0.0360
-4.00 -3.00 -6.00 0.0340
1.00 -3.00 -4.00 0.0340
-4.00 3.00 3.00 0.0400
-4.00 -6.00 -3.00 0.0300
2.00 1.00 -4.00 0.0140
1.00 -1.00 -6.00 0.0350
-3.00 -1.00 6.00 0.0370

_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7273
_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         28.534
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1415
_reflns_number_total             1675
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.023
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Ba1 Ba 0.18569(6) 0.500000 0.78568(5) 0.01449(14) Uani 1 2 d S T P . .
Ba2 Ba 0.500000 0.000000 0.000000 0.01111(17) Uani 1 4 d S T P . .
Ba3 Ba 0.000000 0.000000 0.500000 0.01101(17) Uani 1 4 d S T P . .
In1 In 0.20223(7) 0.500000 0.33263(5) 0.01209(15) Uani 1 2 d S T P . .
In2 In 0.41230(7) 0.500000 0.22312(5) 0.01213(15) Uani 1 2 d S T P . .
In3 In 0.11549(7) 0.000000 0.06875(5) 0.01130(15) Uani 1 2 d S T P . .
In4 In 0.39372(7) 0.000000 0.55810(5) 0.01170(15) Uani 1 2 d S T P . .
As1 As 0.23365(10) 0.500000 0.53432(7) 0.0107(2) Uani 1 2 d S T P . .
As2 As 0.26972(10) 0.500000 0.03730(7) 0.0107(2) Uani 1 2 d S T P . .
As3 As 0.05609(9) 0.000000 0.26356(7) 0.0110(2) Uani 1 2 d S T P . .
As4 As 0.57202(9) 0.000000 0.23923(7) 0.0105(2) Uani 1 2 d S T P . .


_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
Ba1 Ba1 4.3005(5) 1_545 ?
Ba1 Ba1 4.3005(5) 1_565 ?
Ba1 Ba2 4.6288(6) 1_556 ?
Ba1 Ba2 4.6288(6) 1_566 ?
Ba1 Ba3 4.6215(6) . ?
Ba1 Ba3 4.6215(6) 1_565 ?
Ba1 As1 3.4340(12) . ?
Ba1 As2 3.3818(12) 1_556 ?
Ba1 As3 3.3029(9) 3_556 ?
Ba1 As3 3.3029(9) 3_566 ?
Ba1 As4 3.3304(9) 3_656 ?
Ba1 As4 3.3304(9) 3_666 ?
Ba2 Ba2 4.3005(5) 1_545 ?
Ba2 Ba2 4.3005(5) 1_565 ?
Ba2 In2 3.8476(6) 1_545 ?
Ba2 In2 3.8476(6) 3_665 ?
Ba2 In2 3.8476(6) 3_655 ?
Ba2 In2 3.8476(6) . ?
Ba2 As2 3.2707(8) . ?
Ba2 As2 3.2707(8) 1_545 ?
Ba2 As2 3.2707(8) 3_665 ?
Ba2 As2 3.2707(8) 3_655 ?
Ba2 As4 3.2034(10) 3_655 ?
Ba2 As4 3.2034(10) . ?
Ba3 In1 3.8497(6) 3_556 ?
Ba3 In1 3.8497(6) 1_545 ?
Ba3 In1 3.8497(6) 3_566 ?
Ba3 In1 3.8496(6) . ?
Ba3 In4 4.0443(8) 3_556 ?
Ba3 In4 4.0443(8) . ?
Ba3 As1 3.2222(8) . ?
Ba3 As1 3.2222(8) 3_566 ?
Ba3 As1 3.2222(8) 1_545 ?
Ba3 As1 3.2222(8) 3_556 ?
Ba3 As3 3.2590(10) . ?
Ba3 As3 3.2590(10) 3_556 ?
In1 In2 2.7206(10) . ?
In1 As1 2.6769(12) . ?
In1 As3 2.7309(8) 1_565 ?
In1 As3 2.7309(8) . ?
In2 As2 2.7530(12) . ?
In2 As4 2.7008(7) . ?
In2 As4 2.7008(7) 1_565 ?
In3 In3 2.8545(14) 3 ?
In3 As2 2.7275(8) . ?
In3 As2 2.7276(8) 1_545 ?
In3 As3 2.7248(12) . ?
In4 In4 2.7975(14) 3_656 ?
In4 As1 2.7070(8) . ?
In4 As1 2.7070(8) 1_545 ?
In4 As4 2.6906(12) 3_656 ?

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
Ba1 Ba1 Ba1 180.0 1_545 1_565 ?
Ba1 Ba1 Ba2 62.319(4) 1_545 1_556 ?
Ba1 Ba1 Ba2 117.680(5) 1_565 1_556 ?
Ba1 Ba1 Ba2 62.319(5) 1_565 1_566 ?
Ba1 Ba1 Ba2 117.680(5) 1_545 1_566 ?
Ba1 Ba1 Ba3 62.273(5) 1_565 1_565 ?
Ba1 Ba1 Ba3 117.728(5) 1_565 . ?
Ba1 Ba1 Ba3 62.273(5) 1_545 . ?
Ba1 Ba1 Ba3 117.728(5) 1_545 1_565 ?
Ba2 Ba1 Ba2 55.361(10) 1_566 1_556 ?
Ba3 Ba1 Ba2 120.004(8) . 1_556 ?
Ba3 Ba1 Ba2 158.800(15) 1_565 1_556 ?
Ba3 Ba1 Ba2 158.800(15) . 1_566 ?
Ba3 Ba1 Ba2 120.004(8) 1_565 1_566 ?
Ba3 Ba1 Ba3 55.455(10) . 1_565 ?
As1 Ba1 Ba1 90.0 . 1_565 ?
As1 Ba1 Ba1 90.0 . 1_545 ?
As1 Ba1 Ba2 116.41(2) . 1_556 ?
As1 Ba1 Ba2 116.41(2) . 1_566 ?
As1 Ba1 Ba3 44.167(14) . . ?
As1 Ba1 Ba3 44.167(14) . 1_565 ?
As2 Ba1 Ba1 90.0 1_556 1_565 ?
As2 Ba1 Ba1 90.0 1_556 1_545 ?
As2 Ba1 Ba2 44.929(14) 1_556 1_566 ?
As2 Ba1 Ba2 44.929(14) 1_556 1_556 ?
As2 Ba1 Ba3 149.622(11) 1_556 . ?
As2 Ba1 Ba3 149.622(10) 1_556 1_565 ?
As2 Ba1 As1 157.07(3) 1_556 . ?
As3 Ba1 Ba1 130.619(14) 3_566 1_545 ?
As3 Ba1 Ba1 49.382(14) 3_566 1_565 ?
As3 Ba1 Ba1 130.619(14) 3_556 1_565 ?
As3 Ba1 Ba1 49.382(14) 3_556 1_545 ?
As3 Ba1 Ba2 153.04(2) 3_566 1_556 ?
As3 Ba1 Ba2 106.648(15) 3_566 1_566 ?
As3 Ba1 Ba2 106.648(15) 3_556 1_556 ?
As3 Ba1 Ba2 153.04(2) 3_556 1_566 ?
As3 Ba1 Ba3 44.842(18) 3_566 1_565 ?
As3 Ba1 Ba3 84.07(2) 3_556 1_565 ?
As3 Ba1 Ba3 84.073(19) 3_566 . ?
As3 Ba1 Ba3 44.842(18) 3_556 . ?
As3 Ba1 As1 88.99(2) 3_556 . ?
As3 Ba1 As1 88.99(2) 3_566 . ?
As3 Ba1 As2 108.17(3) 3_566 1_556 ?
As3 Ba1 As2 108.17(3) 3_556 1_556 ?
As3 Ba1 As3 81.24(3) 3_556 3_566 ?
As3 Ba1 As4 162.86(3) 3_556 3_666 ?
As3 Ba1 As4 96.599(19) 3_556 3_656 ?
As3 Ba1 As4 162.86(3) 3_566 3_656 ?
As3 Ba1 As4 96.599(19) 3_566 3_666 ?
As4 Ba1 Ba1 130.214(13) 3_656 1_565 ?
As4 Ba1 Ba1 49.786(14) 3_666 1_565 ?
As4 Ba1 Ba1 130.214(14) 3_666 1_545 ?
As4 Ba1 Ba1 49.786(13) 3_656 1_545 ?
As4 Ba1 Ba2 43.792(18) 3_666 1_566 ?
As4 Ba1 Ba2 43.792(18) 3_656 1_556 ?
As4 Ba1 Ba2 82.992(19) 3_666 1_556 ?
As4 Ba1 Ba2 82.992(19) 3_656 1_566 ?
As4 Ba1 Ba3 82.543(18) 3_666 1_565 ?
As4 Ba1 Ba3 118.10(2) 3_666 . ?
As4 Ba1 Ba3 118.10(2) 3_656 1_565 ?
As4 Ba1 Ba3 82.543(18) 3_656 . ?
As4 Ba1 As1 73.93(2) 3_666 . ?
As4 Ba1 As1 73.93(2) 3_656 . ?
As4 Ba1 As2 88.71(2) 3_666 1_556 ?
As4 Ba1 As2 88.71(2) 3_656 1_556 ?
As4 Ba1 As4 80.43(3) 3_666 3_656 ?
Ba2 Ba2 Ba2 180.0 1_565 1_545 ?
In2 Ba2 Ba2 123.976(7) 3_665 1_545 ?
In2 Ba2 Ba2 123.976(7) 1_545 1_565 ?
In2 Ba2 Ba2 56.024(7) 3_655 1_545 ?
In2 Ba2 Ba2 56.024(7) 1_545 1_545 ?
In2 Ba2 Ba2 123.976(7) . 1_545 ?
In2 Ba2 Ba2 123.976(7) 3_655 1_565 ?
In2 Ba2 Ba2 56.024(7) 3_665 1_565 ?
In2 Ba2 Ba2 56.024(7) . 1_565 ?
In2 Ba2 In2 180.0 3_665 1_545 ?
In2 Ba2 In2 67.953(14) . 1_545 ?
In2 Ba2 In2 112.048(14) 3_655 1_545 ?
In2 Ba2 In2 180.000(19) . 3_655 ?
In2 Ba2 In2 67.952(14) 3_655 3_665 ?
In2 Ba2 In2 112.047(14) . 3_665 ?
As2 Ba2 Ba2 48.896(12) 1_545 1_545 ?
As2 Ba2 Ba2 131.104(12) 3_655 1_565 ?
As2 Ba2 Ba2 131.104(12) 3_665 1_545 ?
As2 Ba2 Ba2 48.896(12) 3_655 1_545 ?
As2 Ba2 Ba2 48.896(12) . 1_565 ?
As2 Ba2 Ba2 48.896(12) 3_665 1_565 ?
As2 Ba2 Ba2 131.104(12) 1_545 1_565 ?
As2 Ba2 Ba2 131.104(12) . 1_545 ?
As2 Ba2 In2 44.59(2) 1_545 1_545 ?
As2 Ba2 In2 135.41(2) 1_545 3_665 ?
As2 Ba2 In2 88.699(17) . 3_665 ?
As2 Ba2 In2 88.699(17) 3_655 1_545 ?
As2 Ba2 In2 88.699(17) 3_665 . ?
As2 Ba2 In2 88.699(17) 1_545 3_655 ?
As2 Ba2 In2 44.59(2) 3_665 3_665 ?
As2 Ba2 In2 44.59(2) 3_655 3_655 ?
As2 Ba2 In2 91.301(17) 3_655 3_665 ?
As2 Ba2 In2 44.59(2) . . ?
As2 Ba2 In2 91.301(17) 1_545 . ?
As2 Ba2 In2 91.301(17) 3_665 3_655 ?
As2 Ba2 In2 135.41(2) 3_665 1_545 ?
As2 Ba2 In2 135.41(2) . 3_655 ?
As2 Ba2 In2 135.41(2) 3_655 . ?
As2 Ba2 In2 91.301(17) . 1_545 ?
As2 Ba2 As2 97.79(2) 1_545 3_655 ?
As2 Ba2 As2 82.21(2) 3_665 3_655 ?
As2 Ba2 As2 82.21(2) 1_545 . ?
As2 Ba2 As2 180.00(3) 3_665 1_545 ?
As2 Ba2 As2 97.79(2) 3_665 . ?
As2 Ba2 As2 180.0 3_655 . ?
As4 Ba2 Ba2 90.0 . 1_565 ?
As4 Ba2 Ba2 90.0 . 1_545 ?
As4 Ba2 Ba2 90.0 3_655 1_545 ?
As4 Ba2 Ba2 90.0 3_655 1_565 ?
As4 Ba2 In2 43.869(14) . 1_545 ?
As4 Ba2 In2 43.869(14) 3_655 3_655 ?
As4 Ba2 In2 136.131(14) 3_655 1_545 ?
As4 Ba2 In2 43.869(14) 3_655 3_665 ?
As4 Ba2 In2 136.131(14) . 3_655 ?
As4 Ba2 In2 136.131(14) 3_655 . ?
As4 Ba2 In2 43.869(14) . . ?
As4 Ba2 In2 136.131(14) . 3_665 ?
As4 Ba2 As2 92.91(2) . 3_665 ?
As4 Ba2 As2 87.09(2) . 1_545 ?
As4 Ba2 As2 87.09(2) 3_655 3_665 ?
As4 Ba2 As2 92.91(2) 3_655 . ?
As4 Ba2 As2 92.91(2) . 3_655 ?
As4 Ba2 As2 87.09(2) . . ?
As4 Ba2 As2 92.91(2) 3_655 1_545 ?
As4 Ba2 As2 87.09(2) 3_655 3_655 ?
As4 Ba2 As4 180.00(3) 3_655 . ?
In1 Ba3 In1 112.088(13) 1_545 3_556 ?
In1 Ba3 In1 180.0 . 3_556 ?
In1 Ba3 In1 67.912(13) 3_566 3_556 ?
In1 Ba3 In1 67.912(13) . 1_545 ?
In1 Ba3 In1 180.0 3_566 1_545 ?
In1 Ba3 In1 112.088(13) . 3_566 ?
In1 Ba3 In4 118.367(13) 1_545 3_556 ?
In1 Ba3 In4 118.366(13) 3_556 . ?
In1 Ba3 In4 61.633(13) 3_566 3_556 ?
In1 Ba3 In4 61.634(13) . . ?
In1 Ba3 In4 118.367(13) . 3_556 ?
In1 Ba3 In4 118.366(13) 3_566 . ?
In1 Ba3 In4 61.634(13) 1_545 . ?
In1 Ba3 In4 61.633(13) 3_556 3_556 ?
In4 Ba3 In4 180.0 . 3_556 ?
As1 Ba3 In1 136.64(2) 3_556 . ?
As1 Ba3 In1 91.057(18) . 1_545 ?
As1 Ba3 In1 88.942(18) 3_556 1_545 ?
As1 Ba3 In1 91.058(18) 1_545 . ?
As1 Ba3 In1 43.36(2) 3_566 3_566 ?
As1 Ba3 In1 136.64(2) 3_566 1_545 ?
As1 Ba3 In1 43.36(2) . . ?
As1 Ba3 In1 88.942(18) 3_566 . ?
As1 Ba3 In1 136.64(2) . 3_556 ?
As1 Ba3 In1 91.058(18) 3_556 3_566 ?
As1 Ba3 In1 43.36(2) 3_556 3_556 ?
As1 Ba3 In1 136.64(2) 1_545 3_566 ?
As1 Ba3 In1 91.058(18) 3_566 3_556 ?
As1 Ba3 In1 88.942(18) 1_545 3_556 ?
As1 Ba3 In1 43.36(2) 1_545 1_545 ?
As1 Ba3 In1 88.943(18) . 3_566 ?
As1 Ba3 In4 41.860(12) . . ?
As1 Ba3 In4 41.860(12) 3_556 3_556 ?
As1 Ba3 In4 138.140(13) 1_545 3_556 ?
As1 Ba3 In4 138.140(12) 3_556 . ?
As1 Ba3 In4 41.860(13) 3_566 3_556 ?
As1 Ba3 In4 41.860(13) 1_545 . ?
As1 Ba3 In4 138.140(12) . 3_556 ?
As1 Ba3 In4 138.140(13) 3_566 . ?
As1 Ba3 As1 83.72(2) 3_556 3_566 ?
As1 Ba3 As1 96.28(2) . 3_566 ?
As1 Ba3 As1 180.0 . 3_556 ?
As1 Ba3 As1 83.72(2) . 1_545 ?
As1 Ba3 As1 96.28(2) 3_556 1_545 ?
As1 Ba3 As1 180.0 3_566 1_545 ?
As1 Ba3 As3 86.45(2) 3_566 3_556 ?
As1 Ba3 As3 93.55(2) . 3_556 ?
As1 Ba3 As3 86.45(2) . . ?
As1 Ba3 As3 93.55(2) 3_556 . ?
As1 Ba3 As3 86.45(2) 3_556 3_556 ?
As1 Ba3 As3 93.55(2) 3_566 . ?
As1 Ba3 As3 86.45(2) 1_545 . ?
As1 Ba3 As3 93.55(2) 1_545 3_556 ?
As3 Ba3 In1 135.781(14) . 3_556 ?
As3 Ba3 In1 44.219(13) . 1_545 ?
As3 Ba3 In1 135.781(14) . 3_566 ?
As3 Ba3 In1 135.782(13) 3_556 1_545 ?
As3 Ba3 In1 44.218(14) 3_556 3_556 ?
As3 Ba3 In1 135.781(14) 3_556 . ?
As3 Ba3 In1 44.218(14) 3_556 3_566 ?
As3 Ba3 In1 44.219(13) . . ?
As3 Ba3 In4 85.28(2) . . ?
As3 Ba3 In4 85.28(2) 3_556 3_556 ?
As3 Ba3 In4 94.72(2) 3_556 . ?
As3 Ba3 In4 94.72(2) . 3_556 ?
As3 Ba3 As3 180.0 . 3_556 ?
Ba3 In1 Ba3 67.913(14) 1_565 . ?
In2 In1 Ba3 144.290(10) . . ?
In2 In1 Ba3 144.290(10) . 1_565 ?
In2 In1 As3 104.95(3) . 1_565 ?
In2 In1 As3 104.95(3) . . ?
As1 In1 Ba3 55.739(19) . . ?
As1 In1 Ba3 55.739(19) . 1_565 ?
As1 In1 In2 120.96(4) . . ?
As1 In1 As3 110.33(3) . . ?
As1 In1 As3 110.33(3) . 1_565 ?
As3 In1 Ba3 108.98(3) . 1_565 ?
As3 In1 Ba3 56.33(2) 1_565 1_565 ?
As3 In1 Ba3 56.33(2) . . ?
As3 In1 Ba3 108.98(3) 1_565 . ?
As3 In1 As3 103.88(4) 1_565 . ?
Ba2 In2 Ba2 67.953(14) . 1_565 ?
In1 In2 Ba2 132.251(18) . . ?
In1 In2 Ba2 132.251(18) . 1_565 ?
In1 In2 As2 95.87(3) . . ?
As2 In2 Ba2 56.523(19) . 1_565 ?
As2 In2 Ba2 56.523(19) . . ?
As4 In2 Ba2 55.28(2) 1_565 1_565 ?
As4 In2 Ba2 108.68(3) 1_565 . ?
As4 In2 Ba2 55.28(2) . . ?
As4 In2 Ba2 108.68(3) . 1_565 ?
As4 In2 In1 117.71(3) 1_565 . ?
As4 In2 In1 117.70(3) . . ?
As4 In2 As2 109.74(3) . . ?
As4 In2 As2 109.74(3) 1_565 . ?
As4 In2 As4 105.53(4) 1_565 . ?
As2 In3 In3 111.13(3) 1_545 3 ?
As2 In3 In3 111.13(3) . 3 ?
As2 In3 As2 104.06(4) . 1_545 ?
As3 In3 In3 111.28(4) . 3 ?
As3 In3 As2 109.49(3) . 1_545 ?
As3 In3 As2 109.49(3) . . ?
In4 In4 Ba3 135.56(4) 3_656 . ?
As1 In4 Ba3 52.59(2) . . ?
As1 In4 Ba3 52.59(2) 1_545 . ?
As1 In4 In4 115.67(3) 1_545 3_656 ?
As1 In4 In4 115.67(3) . 3_656 ?
As1 In4 As1 105.18(4) 1_545 . ?
As4 In4 Ba3 102.90(3) 3_656 . ?
As4 In4 In4 121.53(4) 3_656 3_656 ?
As4 In4 As1 97.84(3) 3_656 . ?
As4 In4 As1 97.84(3) 3_656 1_545 ?
Ba3 As1 Ba1 87.89(2) . . ?
Ba3 As1 Ba1 87.89(2) 1_565 . ?
Ba3 As1 Ba3 83.72(2) . 1_565 ?
In1 As1 Ba1 164.90(4) . . ?
In1 As1 Ba3 80.90(2) . . ?
In1 As1 Ba3 80.90(2) . 1_565 ?
In1 As1 In4 97.49(3) . 1_565 ?
In1 As1 In4 97.49(3) . . ?
In4 As1 Ba1 91.65(3) 1_565 . ?
In4 As1 Ba1 91.65(3) . . ?
In4 As1 Ba3 85.548(15) 1_565 1_565 ?
In4 As1 Ba3 169.27(3) . 1_565 ?
In4 As1 Ba3 169.27(3) 1_565 . ?
In4 As1 Ba3 85.548(15) . . ?
In4 As1 In4 105.18(4) . 1_565 ?
Ba2 As2 Ba1 88.17(2) 1_565 1_554 ?
Ba2 As2 Ba1 88.17(2) . 1_554 ?
Ba2 As2 Ba2 82.21(2) 1_565 . ?
In2 As2 Ba1 162.74(4) . 1_554 ?
In2 As2 Ba2 78.88(2) . 1_565 ?
In2 As2 Ba2 78.88(2) . . ?
In3 As2 Ba1 93.23(3) . 1_554 ?
In3 As2 Ba1 93.23(3) 1_565 1_554 ?
In3 As2 Ba2 86.832(15) 1_565 1_565 ?
In3 As2 Ba2 86.833(15) . . ?
In3 As2 Ba2 168.91(3) . 1_565 ?
In3 As2 Ba2 168.90(3) 1_565 . ?
In3 As2 In2 97.36(3) 1_565 . ?
In3 As2 In2 97.36(3) . . ?
In3 As2 In3 104.06(4) 1_565 . ?
Ba1 As3 Ba1 81.24(3) 3_556 3_566 ?
Ba3 As3 Ba1 89.54(2) . 3_566 ?
Ba3 As3 Ba1 89.54(2) . 3_556 ?
In1 As3 Ba1 86.144(17) . 3_566 ?
In1 As3 Ba1 163.32(4) . 3_556 ?
In1 As3 Ba1 163.32(4) 1_545 3_566 ?
In1 As3 Ba1 86.144(17) 1_545 3_556 ?
In1 As3 Ba3 79.45(3) 1_545 . ?
In1 As3 Ba3 79.45(3) . . ?
In1 As3 In1 103.88(4) . 1_545 ?
In3 As3 Ba1 92.54(3) . 3_566 ?
In3 As3 Ba1 92.54(3) . 3_556 ?
In3 As3 Ba3 177.26(4) . . ?
In3 As3 In1 98.90(3) . 1_545 ?
In3 As3 In1 98.90(3) . . ?
Ba1 As4 Ba1 80.43(3) 3_666 3_656 ?
Ba2 As4 Ba1 90.19(2) . 3_666 ?
Ba2 As4 Ba1 90.19(2) . 3_656 ?
In2 As4 Ba1 163.82(4) . 3_656 ?
In2 As4 Ba1 86.121(17) . 3_666 ?
In2 As4 Ba1 86.121(17) 1_545 3_656 ?
In2 As4 Ba1 163.82(4) 1_545 3_666 ?
In2 As4 Ba2 80.85(3) 1_545 . ?
In2 As4 Ba2 80.85(3) . . ?
In2 As4 In2 105.53(4) 1_545 . ?
In4 As4 Ba1 94.24(3) 3_656 3_656 ?
In4 As4 Ba1 94.24(3) 3_656 3_666 ?
In4 As4 Ba2 174.19(4) 3_656 . ?
In4 As4 In2 95.69(3) 3_656 1_545 ?
In4 As4 In2 95.69(3) 3_656 . ?

_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_mo_svib1541_0m
_database_code_depnum_ccdc_archive 'CCDC 2082409'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 In2 Sr1'
_chemical_formula_sum            'As2 In2 Sr'
_chemical_formula_weight         467.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 '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'
Sr Sr -1.5307 3.2498 '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           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   4.2222(6)
_cell_length_b                   4.2222
_cell_length_c                   18.110(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     279.59(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    969
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    29.257
_exptl_absorpt_correction_T_max  0.2656
_exptl_absorpt_correction_T_min  0.1273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.4793.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 1.00 4.00 0.0300
4.00 -3.00 0.00 0.0320
0.00 -3.00 -5.00 0.0400
-3.00 1.00 -2.00 0.0380
-3.00 4.00 3.00 0.0250
-1.00 1.00 -9.00 0.0110
1.00 -1.00 9.00 0.0100
-1.00 -3.00 4.00 0.0360
2.00 -3.00 4.00 0.0300

_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2451
_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         30.432
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                180
_reflns_number_total             204
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.161
_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)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
In In 0.333333 0.666667 0.17360(3) 0.0108(2) Uani 1 6 d S T P . .
Sr Sr 0.000000 0.000000 0.000000 0.0104(3) Uani 1 12 d S T P . .
As As 0.333333 0.666667 0.60916(4) 0.0093(2) Uani 1 6 d S T P . .


_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
In In 2.7671(12) 16_556 ?
In Sr 3.9783(6) 1_565 ?
In Sr 3.9783(6) 1_665 ?
In Sr 3.9783(6) . ?
In As 2.7027(5) 4_674 ?
In As 2.7027(5) 4_564 ?
In As 2.7027(5) 4_664 ?
Sr As 3.1384(6) 4_664 ?
Sr As 3.1384(6) 4_564 ?
Sr As 3.1384(6) 16_446 ?
Sr As 3.1384(6) 16_546 ?
Sr As 3.1384(6) 4_554 ?
Sr As 3.1384(6) 16_556 ?

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
In In Sr 142.211(8) 16_556 1_565 ?
In In Sr 142.211(7) 16_556 . ?
In In Sr 142.211(7) 16_556 1_665 ?
Sr In Sr 64.100(12) 1_565 1_665 ?
Sr In Sr 64.100(12) 1_565 . ?
Sr In Sr 64.100(12) . 1_665 ?
As In In 115.586(19) 4_564 16_556 ?
As In In 115.586(19) 4_674 16_556 ?
As In In 115.586(19) 4_664 16_556 ?
As In Sr 102.20(2) 4_564 1_665 ?
As In Sr 51.857(14) 4_564 1_565 ?
As In Sr 102.20(2) 4_674 . ?
As In Sr 51.857(14) 4_664 . ?
As In Sr 102.20(2) 4_664 1_565 ?
As In Sr 51.857(14) 4_564 . ?
As In Sr 51.857(14) 4_674 1_665 ?
As In Sr 51.857(14) 4_674 1_565 ?
As In Sr 51.857(14) 4_664 1_665 ?
As In As 102.72(2) 4_674 4_664 ?
As In As 102.72(2) 4_564 4_674 ?
As In As 102.72(2) 4_564 4_664 ?
In Sr In 64.100(12) 13_565 13 ?
In Sr In 115.900(12) 13_665 . ?
In Sr In 64.100(12) 1_545 1_445 ?
In Sr In 115.900(12) 1_545 13 ?
In Sr In 64.100(11) 13 13_665 ?
In Sr In 115.900(12) 13 1_445 ?
In Sr In 64.100(12) 13_565 13_665 ?
In Sr In 64.100(12) 1_545 . ?
In Sr In 115.900(12) 13_565 1_445 ?
In Sr In 180.0 1_445 13_665 ?
In Sr In 115.900(12) 13_565 . ?
In Sr In 180.0 13_565 1_545 ?
In Sr In 115.900(12) 1_545 13_665 ?
In Sr In 180.0 13 . ?
In Sr In 64.100(12) 1_445 . ?
As Sr In 137.367(8) 4_664 13 ?
As Sr In 88.751(16) 4_664 1_445 ?
As Sr In 137.368(8) 16_446 . ?
As Sr In 42.632(8) 16_546 13 ?
As Sr In 137.368(8) 16_556 1_545 ?
As Sr In 91.250(16) 16_546 1_545 ?
As Sr In 91.249(16) 16_446 1_445 ?
As Sr In 42.632(8) 16_446 13_565 ?
As Sr In 42.632(8) 16_556 13_565 ?
As Sr In 42.633(8) 4_554 1_445 ?
As Sr In 137.368(8) 16_546 1_445 ?
As Sr In 137.368(8) 16_546 . ?
As Sr In 42.632(8) 4_564 1_445 ?
As Sr In 42.632(8) 16_546 13_665 ?
As Sr In 91.249(16) 4_664 13_665 ?
As Sr In 88.751(16) 16_556 13 ?
As Sr In 88.750(16) 16_546 13_565 ?
As Sr In 137.367(8) 16_556 1_445 ?
As Sr In 42.632(8) 4_554 1_545 ?
As Sr In 137.368(8) 16_446 1_545 ?
As Sr In 42.632(8) 4_564 . ?
As Sr In 137.368(8) 4_554 13_565 ?
As Sr In 42.632(8) 4_664 . ?
As Sr In 91.249(16) 4_554 13 ?
As Sr In 88.750(17) 4_554 . ?
As Sr In 88.750(16) 4_564 1_545 ?
As Sr In 91.250(16) 4_564 13_565 ?
As Sr In 91.250(17) 16_556 . ?
As Sr In 88.751(16) 16_446 13_665 ?
As Sr In 137.368(8) 4_664 13_565 ?
As Sr In 42.633(8) 16_446 13 ?
As Sr In 137.368(8) 4_564 13 ?
As Sr In 137.367(8) 4_554 13_665 ?
As Sr In 42.633(8) 16_556 13_665 ?
As Sr In 42.632(8) 4_664 1_545 ?
As Sr In 137.368(8) 4_564 13_665 ?
As Sr As 84.546(18) 4_564 4_664 ?
As Sr As 84.546(18) 16_446 16_556 ?
As Sr As 95.454(18) 16_546 4_554 ?
As Sr As 84.546(18) 4_664 4_554 ?
As Sr As 95.454(18) 4_664 16_556 ?
As Sr As 95.454(18) 16_546 4_664 ?
As Sr As 180.00(2) 16_446 4_664 ?
As Sr As 95.454(18) 16_446 4_554 ?
As Sr As 180.00(2) 16_556 4_554 ?
As Sr As 180.00(2) 16_546 4_564 ?
As Sr As 84.546(18) 16_546 16_556 ?
As Sr As 84.546(18) 16_546 16_446 ?
As Sr As 84.546(18) 4_564 4_554 ?
As Sr As 95.454(18) 4_564 16_556 ?
As Sr As 95.454(18) 4_564 16_446 ?
In As In 102.73(2) 4_675 4_565 ?
In As In 102.72(2) 4_675 4_665 ?
In As In 102.72(2) 4_565 4_665 ?
In As Sr 166.55(3) 4_565 4_665 ?
In As Sr 85.510(11) 4_675 4_565 ?
In As Sr 85.510(11) 4_665 4_665 ?
In As Sr 166.54(3) 4_665 4_565 ?
In As Sr 85.510(11) 4_665 4 ?
In As Sr 85.510(11) 4_675 4_665 ?
In As Sr 85.510(11) 4_565 4 ?
In As Sr 85.510(11) 4_565 4_565 ?
In As Sr 166.55(3) 4_675 4 ?
Sr As Sr 84.544(19) 4 4_665 ?
Sr As Sr 84.544(18) 4_565 4 ?
Sr As Sr 84.544(19) 4_565 4_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
