# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2068477'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Li5 S4'
_chemical_formula_weight         232.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

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

_cell_length_a                   6.2711(18)
_cell_length_b                   7.864(2)
_cell_length_c                   6.8610(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.118(4)
_cell_angle_gamma                90
_cell_volume                     338.36(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    882
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.94
_exptl_crystal_description       irregular
_exptl_crystal_colour            pale
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_F_000             220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.166
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3011
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             853
_reflns_number_gt                740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         853
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.63353(10) 0.250000 0.17093(10) 0.0166(3) Uani 1 2 d S T P . .
S1 S 0.75770(17) 0.01500(14) 0.32708(16) 0.0173(3) Uani 1 1 d . . . . .
S2 S 0.2704(2) 0.250000 0.1751(2) 0.0159(3) Uani 1 2 d S T P . .
S3 S 0.2418(2) 0.750000 0.1380(2) 0.0167(3) Uani 1 2 d S T P . .
Li1 Li 0.3577(13) 0.5133(11) 0.3341(12) 0.0247(19) Uani 1 1 d . . . . .
Li2 Li 0.0114(17) 0.250000 0.4846(17) 0.024(2) Uani 1 2 d S T P . .
Li4 Li 0.000000 0.000000 0.000000 0.042(4) Uani 1 2 d S . P . .
Li3 Li 0.649(2) 0.750000 0.1663(15) 0.028(3) 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
Ga1 S3 2.2608(17) 3_665 ?
Ga1 S1 2.2729(12) . ?
Ga1 S1 2.2730(12) 4_565 ?
Ga1 S2 2.2773(16) . ?
Ga1 Li3 2.910(11) 3_665 ?
Ga1 Li1 2.922(8) 4_565 ?
Ga1 Li1 2.922(8) . ?
Ga1 Li2 3.198(11) 1_655 ?
Ga1 Li4 3.2455(8) 2_655 ?
Ga1 Li4 3.2455(8) 1_655 ?
S1 Li1 2.436(8) 2_646 ?
S1 Li3 2.455(6) 1_545 ?
S1 Li1 2.519(8) 4_565 ?
S1 Li2 2.666(8) 1_655 ?
S1 Li4 2.7153(12) 1_655 ?
S1 Li2 2.846(8) 3_656 ?
S2 Li3 2.398(11) 3_665 ?
S2 Li1 2.403(8) 4_565 ?
S2 Li1 2.403(8) . ?
S2 Li2 2.676(12) . ?
S2 Li4 2.8594(12) . ?
S2 Li4 2.8594(12) 2 ?
S3 Li1 2.408(8) . ?
S3 Li1 2.408(8) 4_575 ?
S3 Li3 2.558(13) . ?
S3 Li4 2.6562(11) 2 ?
S3 Li4 2.6562(11) 1_565 ?
S3 Li2 3.040(12) 3_566 ?
Li1 Li3 2.851(14) . ?
Li1 Li1 2.897(16) 3_666 ?
Li1 Li2 3.175(12) . ?
Li1 Li4 3.206(8) 2 ?
Li1 Li2 3.222(12) 3_566 ?
Li2 Li3 3.203(16) 3_666 ?
Li4 Li3 3.167(10) 3_665 ?
Li4 Li3 3.167(10) 1_445 ?

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
S3 Ga1 S1 108.85(4) 3_665 . ?
S3 Ga1 S1 108.85(4) 3_665 4_565 ?
S1 Ga1 S1 108.80(6) . 4_565 ?
S3 Ga1 S2 111.07(6) 3_665 . ?
S1 Ga1 S2 109.61(4) . . ?
S1 Ga1 S2 109.61(4) 4_565 . ?
S3 Ga1 Li3 57.7(2) 3_665 3_665 ?
S1 Ga1 Li3 125.59(3) . 3_665 ?
S1 Ga1 Li3 125.59(3) 4_565 3_665 ?
S2 Ga1 Li3 53.4(2) . 3_665 ?
S3 Ga1 Li1 124.42(17) 3_665 4_565 ?
S1 Ga1 Li1 56.35(17) . 4_565 ?
S1 Ga1 Li1 126.73(17) 4_565 4_565 ?
S2 Ga1 Li1 53.31(17) . 4_565 ?
Li3 Ga1 Li1 86.9(2) 3_665 4_565 ?
S3 Ga1 Li1 124.42(17) 3_665 . ?
S1 Ga1 Li1 126.73(17) . . ?
S1 Ga1 Li1 56.34(16) 4_565 . ?
S2 Ga1 Li1 53.31(17) . . ?
Li3 Ga1 Li1 86.9(2) 3_665 . ?
Li1 Ga1 Li1 90.2(3) 4_565 . ?
S3 Ga1 Li2 112.0(2) 3_665 1_655 ?
S1 Ga1 Li2 55.26(4) . 1_655 ?
S1 Ga1 Li2 55.26(4) 4_565 1_655 ?
S2 Ga1 Li2 137.0(2) . 1_655 ?
Li3 Ga1 Li2 169.6(3) 3_665 1_655 ?
Li1 Ga1 Li2 100.4(2) 4_565 1_655 ?
Li1 Ga1 Li2 100.4(2) . 1_655 ?
S3 Ga1 Li4 54.18(3) 3_665 2_655 ?
S1 Ga1 Li4 114.88(4) . 2_655 ?
S1 Ga1 Li4 55.64(3) 4_565 2_655 ?
S2 Ga1 Li4 135.51(3) . 2_655 ?
Li3 Ga1 Li4 98.20(19) 3_665 2_655 ?
Li1 Ga1 Li4 171.02(17) 4_565 2_655 ?
Li1 Ga1 Li4 97.43(17) . 2_655 ?
Li2 Ga1 Li4 73.68(16) 1_655 2_655 ?
S3 Ga1 Li4 54.18(3) 3_665 1_655 ?
S1 Ga1 Li4 55.64(3) . 1_655 ?
S1 Ga1 Li4 114.88(4) 4_565 1_655 ?
S2 Ga1 Li4 135.51(3) . 1_655 ?
Li3 Ga1 Li4 98.20(19) 3_665 1_655 ?
Li1 Ga1 Li4 97.43(17) 4_565 1_655 ?
Li1 Ga1 Li4 171.02(17) . 1_655 ?
Li2 Ga1 Li4 73.68(16) 1_655 1_655 ?
Li4 Ga1 Li4 74.57(2) 2_655 1_655 ?
Ga1 S1 Li1 110.6(2) . 2_646 ?
Ga1 S1 Li3 112.6(2) . 1_545 ?
Li1 S1 Li3 109.9(3) 2_646 1_545 ?
Ga1 S1 Li1 74.96(19) . 4_565 ?
Li1 S1 Li1 71.5(3) 2_646 4_565 ?
Li3 S1 Li1 69.9(4) 1_545 4_565 ?
Ga1 S1 Li2 80.27(18) . 1_655 ?
Li1 S1 Li2 78.2(3) 2_646 1_655 ?
Li3 S1 Li2 159.4(3) 1_545 1_655 ?
Li1 S1 Li2 130.3(3) 4_565 1_655 ?
Ga1 S1 Li4 80.65(4) . 1_655 ?
Li1 S1 Li4 163.0(2) 2_646 1_655 ?
Li3 S1 Li4 75.4(3) 1_545 1_655 ?
Li1 S1 Li4 124.81(19) 4_565 1_655 ?
Li2 S1 Li4 91.8(3) 1_655 1_655 ?
Ga1 S1 Li2 169.35(19) . 3_656 ?
Li1 S1 Li2 73.4(3) 2_646 3_656 ?
Li3 S1 Li2 73.9(3) 1_545 3_656 ?
Li1 S1 Li2 115.6(3) 4_565 3_656 ?
Li2 S1 Li2 91.20(4) 1_655 3_656 ?
Li4 S1 Li2 93.3(2) 1_655 3_656 ?
Ga1 S2 Li3 76.9(3) . 3_665 ?
Ga1 S2 Li1 77.2(2) . 4_565 ?
Li3 S2 Li1 113.3(2) 3_665 4_565 ?
Ga1 S2 Li1 77.2(2) . . ?
Li3 S2 Li1 113.3(2) 3_665 . ?
Li1 S2 Li1 119.0(4) 4_565 . ?
Ga1 S2 Li2 128.2(2) . . ?
Li3 S2 Li2 154.9(4) 3_665 . ?
Li1 S2 Li2 77.2(2) 4_565 . ?
Li1 S2 Li2 77.2(2) . . ?
Ga1 S2 Li4 125.94(4) . . ?
Li3 S2 Li4 73.5(2) 3_665 . ?
Li1 S2 Li4 74.49(19) 4_565 . ?
Li1 S2 Li4 156.6(2) . . ?
Li2 S2 Li4 88.45(18) . . ?
Ga1 S2 Li4 125.94(4) . 2 ?
Li3 S2 Li4 73.5(2) 3_665 2 ?
Li1 S2 Li4 156.6(2) 4_565 2 ?
Li1 S2 Li4 74.49(19) . 2 ?
Li2 S2 Li4 88.45(18) . 2 ?
Li4 S2 Li4 86.88(4) . 2 ?
Ga1 S3 Li1 114.8(2) 3_665 . ?
Ga1 S3 Li1 114.8(2) 3_665 4_575 ?
Li1 S3 Li1 101.3(4) . 4_575 ?
Ga1 S3 Li3 74.0(2) 3_665 . ?
Li1 S3 Li3 70.0(3) . . ?
Li1 S3 Li3 70.0(3) 4_575 . ?
Ga1 S3 Li4 82.18(4) 3_665 2 ?
Li1 S3 Li4 78.4(2) . 2 ?
Li1 S3 Li4 160.5(2) 4_575 2 ?
Li3 S3 Li4 126.55(10) . 2 ?
Ga1 S3 Li4 82.18(4) 3_665 1_565 ?
Li1 S3 Li4 160.5(2) . 1_565 ?
Li1 S3 Li4 78.4(2) 4_575 1_565 ?
Li3 S3 Li4 126.55(10) . 1_565 ?
Li4 S3 Li4 95.49(5) 2 1_565 ?
Ga1 S3 Li2 168.7(2) 3_665 3_566 ?
Li1 S3 Li2 71.5(2) . 3_566 ?
Li1 S3 Li2 71.5(2) 4_575 3_566 ?
Li3 S3 Li2 117.3(3) . 3_566 ?
Li4 S3 Li2 90.28(14) 2 3_566 ?
Li4 S3 Li2 90.28(14) 1_565 3_566 ?
S2 Li1 S3 110.1(3) . . ?
S2 Li1 S1 111.7(3) . 2_656 ?
S3 Li1 S1 116.0(3) . 2_656 ?
S2 Li1 S1 98.1(3) . 4_565 ?
S3 Li1 S1 110.9(3) . 4_565 ?
S1 Li1 S1 108.5(3) 2_656 4_565 ?
S2 Li1 Li3 121.7(4) . . ?
S3 Li1 Li3 57.5(3) . . ?
S1 Li1 Li3 125.0(4) 2_656 . ?
S1 Li1 Li3 54.0(3) 4_565 . ?
S2 Li1 Li1 115.7(5) . 3_666 ?
S3 Li1 Li1 132.8(5) . 3_666 ?
S1 Li1 Li1 55.5(3) 2_656 3_666 ?
S1 Li1 Li1 52.9(3) 4_565 3_666 ?
Li3 Li1 Li1 88.3(5) . 3_666 ?
S2 Li1 Ga1 49.47(16) . . ?
S3 Li1 Ga1 120.8(3) . . ?
S1 Li1 Ga1 123.1(3) 2_656 . ?
S1 Li1 Ga1 48.70(15) 4_565 . ?
Li3 Li1 Ga1 85.9(3) . . ?
Li1 Li1 Ga1 83.5(4) 3_666 . ?
S2 Li1 Li2 55.3(3) . . ?
S3 Li1 Li2 118.7(3) . . ?
S1 Li1 Li2 59.2(3) 2_656 . ?
S1 Li1 Li2 129.1(3) 4_565 . ?
Li3 Li1 Li2 174.8(5) . . ?
Li1 Li1 Li2 96.8(4) 3_666 . ?
Ga1 Li1 Li2 93.9(3) . . ?
S2 Li1 Li4 59.26(17) . 2 ?
S3 Li1 Li4 54.25(16) . 2 ?
S1 Li1 Li4 118.3(3) 2_656 2 ?
S1 Li1 Li4 132.8(3) 4_565 2 ?
Li3 Li1 Li4 100.4(3) . 2 ?
Li1 Li1 Li4 171.3(5) 3_666 2 ?
Ga1 Li1 Li4 96.7(2) . 2 ?
Li2 Li1 Li4 74.5(3) . 2 ?
S2 Li1 Li2 120.7(3) . 3_566 ?
S3 Li1 Li2 63.4(3) . 3_566 ?
S1 Li1 Li2 54.1(3) 2_656 3_566 ?
S1 Li1 Li2 140.8(4) 4_565 3_566 ?
Li3 Li1 Li2 103.8(3) . 3_566 ?
Li1 Li1 Li2 100.4(4) 3_666 3_566 ?
Ga1 Li1 Li2 169.6(3) . 3_566 ?
Li2 Li1 Li2 76.04(19) . 3_566 ?
Li4 Li1 Li2 78.0(3) 2 3_566 ?
S1 Li2 S1 87.8(3) 1_455 4_465 ?
S1 Li2 S2 92.3(3) 1_455 . ?
S1 Li2 S2 92.3(3) 4_465 . ?
S1 Li2 S1 173.8(4) 1_455 2_656 ?
S1 Li2 S1 88.80(4) 4_465 2_656 ?
S2 Li2 S1 92.9(3) . 2_656 ?
S1 Li2 S1 88.80(4) 1_455 3_656 ?
S1 Li2 S1 173.8(4) 4_465 3_656 ?
S2 Li2 S1 92.9(3) . 3_656 ?
S1 Li2 S1 94.1(3) 2_656 3_656 ?
S1 Li2 S3 91.9(3) 1_455 3_566 ?
S1 Li2 S3 91.9(3) 4_465 3_566 ?
S2 Li2 S3 174.1(4) . 3_566 ?
S1 Li2 S3 83.1(3) 2_656 3_566 ?
S1 Li2 S3 83.1(3) 3_656 3_566 ?
S1 Li2 Li1 136.7(5) 1_455 . ?
S1 Li2 Li1 79.9(2) 4_465 . ?
S2 Li2 Li1 47.6(2) . . ?
S1 Li2 Li1 47.35(18) 2_656 . ?
S1 Li2 Li1 106.1(4) 3_656 . ?
S3 Li2 Li1 129.5(3) 3_566 . ?
S1 Li2 Li1 79.9(2) 1_455 4_565 ?
S1 Li2 Li1 136.7(5) 4_465 4_565 ?
S2 Li2 Li1 47.6(2) . 4_565 ?
S1 Li2 Li1 106.1(4) 2_656 4_565 ?
S1 Li2 Li1 47.35(18) 3_656 4_565 ?
S3 Li2 Li1 129.5(3) 3_566 4_565 ?
Li1 Li2 Li1 81.4(4) . 4_565 ?
S1 Li2 Ga1 44.47(17) 1_455 1_455 ?
S1 Li2 Ga1 44.47(17) 4_465 1_455 ?
S2 Li2 Ga1 85.2(3) . 1_455 ?
S1 Li2 Ga1 132.93(16) 2_656 1_455 ?
S1 Li2 Ga1 132.93(16) 3_656 1_455 ?
S3 Li2 Ga1 100.7(3) 3_566 1_455 ?
Li1 Li2 Ga1 106.7(3) . 1_455 ?
Li1 Li2 Ga1 106.7(3) 4_565 1_455 ?
S1 Li2 Li3 134.3(2) 1_455 3_666 ?
S1 Li2 Li3 134.3(2) 4_465 3_666 ?
S2 Li2 Li3 100.9(4) . 3_666 ?
S1 Li2 Li3 47.42(17) 2_656 3_666 ?
S1 Li2 Li3 47.42(17) 3_656 3_666 ?
S3 Li2 Li3 73.2(3) 3_566 3_666 ?
Li1 Li2 Li3 77.8(3) . 3_666 ?
Li1 Li2 Li3 77.8(3) 4_565 3_666 ?
Ga1 Li2 Li3 173.9(5) 1_455 3_666 ?
S1 Li2 Li1 47.7(2) 1_455 2_546 ?
S1 Li2 Li1 97.4(3) 4_465 2_546 ?
S2 Li2 Li1 138.1(3) . 2_546 ?
S1 Li2 Li1 127.8(4) 2_656 2_546 ?
S1 Li2 Li1 76.5(2) 3_656 2_546 ?
S3 Li2 Li1 45.1(2) 3_566 2_546 ?
Li1 Li2 Li1 174.2(4) . 2_546 ?
Li1 Li2 Li1 103.96(19) 4_565 2_546 ?
Ga1 Li2 Li1 74.2(3) 1_455 2_546 ?
Li3 Li2 Li1 100.9(4) 3_666 2_546 ?
S1 Li2 Li1 97.4(3) 1_455 3_566 ?
S1 Li2 Li1 47.7(2) 4_465 3_566 ?
S2 Li2 Li1 138.1(3) . 3_566 ?
S1 Li2 Li1 76.5(2) 2_656 3_566 ?
S1 Li2 Li1 127.8(4) 3_656 3_566 ?
S3 Li2 Li1 45.1(2) 3_566 3_566 ?
Li1 Li2 Li1 103.96(19) . 3_566 ?
Li1 Li2 Li1 174.2(4) 4_565 3_566 ?
Ga1 Li2 Li1 74.2(3) 1_455 3_566 ?
Li3 Li2 Li1 100.9(4) 3_666 3_566 ?
Li1 Li2 Li1 70.6(4) 2_546 3_566 ?
S3 Li4 S3 180.0 3_565 1_545 ?
S3 Li4 S1 93.30(4) 3_565 3_655 ?
S3 Li4 S1 86.70(4) 1_545 3_655 ?
S3 Li4 S1 86.70(4) 3_565 1_455 ?
S3 Li4 S1 93.30(4) 1_545 1_455 ?
S1 Li4 S1 180.00(6) 3_655 1_455 ?
S3 Li4 S2 88.77(4) 3_565 . ?
S3 Li4 S2 91.23(4) 1_545 . ?
S1 Li4 S2 92.56(4) 3_655 . ?
S1 Li4 S2 87.44(4) 1_455 . ?
S3 Li4 S2 91.23(4) 3_565 3 ?
S3 Li4 S2 88.77(4) 1_545 3 ?
S1 Li4 S2 87.44(4) 3_655 3 ?
S1 Li4 S2 92.56(4) 1_455 3 ?
S2 Li4 S2 180.0 . 3 ?
S3 Li4 Li3 79.00(17) 3_565 3_665 ?
S3 Li4 Li3 101.00(17) 1_545 3_665 ?
S1 Li4 Li3 48.58(16) 3_655 3_665 ?
S1 Li4 Li3 131.42(16) 1_455 3_665 ?
S2 Li4 Li3 46.54(18) . 3_665 ?
S2 Li4 Li3 133.46(18) 3 3_665 ?
S3 Li4 Li3 101.00(17) 3_565 1_445 ?
S3 Li4 Li3 79.00(17) 1_545 1_445 ?
S1 Li4 Li3 131.42(16) 3_655 1_445 ?
S1 Li4 Li3 48.58(16) 1_455 1_445 ?
S2 Li4 Li3 133.46(18) . 1_445 ?
S2 Li4 Li3 46.54(18) 3 1_445 ?
Li3 Li4 Li3 180.0 3_665 1_445 ?
S3 Li4 Li1 132.62(16) 3_565 4_565 ?
S3 Li4 Li1 47.38(16) 1_545 4_565 ?
S1 Li4 Li1 101.39(15) 3_655 4_565 ?
S1 Li4 Li1 78.61(15) 1_455 4_565 ?
S2 Li4 Li1 46.24(15) . 4_565 ?
S2 Li4 Li1 133.76(15) 3 4_565 ?
Li3 Li4 Li1 78.0(2) 3_665 4_565 ?
Li3 Li4 Li1 102.0(2) 1_445 4_565 ?
S3 Li4 Li1 47.38(16) 3_565 2_545 ?
S3 Li4 Li1 132.62(16) 1_545 2_545 ?
S1 Li4 Li1 78.61(15) 3_655 2_545 ?
S1 Li4 Li1 101.39(15) 1_455 2_545 ?
S2 Li4 Li1 133.76(15) . 2_545 ?
S2 Li4 Li1 46.24(15) 3 2_545 ?
Li3 Li4 Li1 102.0(2) 3_665 2_545 ?
Li3 Li4 Li1 78.0(2) 1_445 2_545 ?
Li1 Li4 Li1 180.0(2) 4_565 2_545 ?
S3 Li4 Ga1 43.64(4) 3_565 1_455 ?
S3 Li4 Ga1 136.36(4) 1_545 1_455 ?
S1 Li4 Ga1 136.29(3) 3_655 1_455 ?
S1 Li4 Ga1 43.71(3) 1_455 1_455 ?
S2 Li4 Ga1 81.46(3) . 1_455 ?
S2 Li4 Ga1 98.54(3) 3 1_455 ?
Li3 Li4 Ga1 104.35(14) 3_665 1_455 ?
Li3 Li4 Ga1 75.65(14) 1_445 1_455 ?
Li1 Li4 Ga1 104.86(16) 4_565 1_455 ?
Li1 Li4 Ga1 75.14(16) 2_545 1_455 ?
S3 Li4 Ga1 136.36(4) 3_565 3_655 ?
S3 Li4 Ga1 43.64(4) 1_545 3_655 ?
S1 Li4 Ga1 43.71(3) 3_655 3_655 ?
S1 Li4 Ga1 136.29(3) 1_455 3_655 ?
S2 Li4 Ga1 98.54(3) . 3_655 ?
S2 Li4 Ga1 81.46(3) 3 3_655 ?
Li3 Li4 Ga1 75.65(14) 3_665 3_655 ?
Li3 Li4 Ga1 104.35(14) 1_445 3_655 ?
Li1 Li4 Ga1 75.14(16) 4_565 3_655 ?
Li1 Li4 Ga1 104.86(16) 2_545 3_655 ?
Ga1 Li4 Ga1 180.0 1_455 3_655 ?
S2 Li3 S1 112.3(3) 3_665 1_565 ?
S2 Li3 S1 112.3(3) 3_665 4_565 ?
S1 Li3 S1 116.2(4) 1_565 4_565 ?
S2 Li3 S3 98.0(4) 3_665 . ?
S1 Li3 S3 108.1(3) 1_565 . ?
S1 Li3 S3 108.1(3) 4_565 . ?
S2 Li3 Li1 122.1(4) 3_665 . ?
S1 Li3 Li1 123.4(5) 1_565 . ?
S1 Li3 Li1 56.1(2) 4_565 . ?
S3 Li3 Li1 52.5(3) . . ?
S2 Li3 Li1 122.1(4) 3_665 4_575 ?
S1 Li3 Li1 56.1(2) 1_565 4_575 ?
S1 Li3 Li1 123.4(5) 4_565 4_575 ?
S3 Li3 Li1 52.5(3) . 4_575 ?
Li1 Li3 Li1 81.5(5) . 4_575 ?
S2 Li3 Ga1 49.7(2) 3_665 3_665 ?
S1 Li3 Ga1 121.7(2) 1_565 3_665 ?
S1 Li3 Ga1 121.7(2) 4_565 3_665 ?
S3 Li3 Ga1 48.3(2) . 3_665 ?
Li1 Li3 Ga1 86.1(4) . 3_665 ?
Li1 Li3 Ga1 86.1(4) 4_575 3_665 ?
S2 Li3 Li4 60.0(2) 3_665 1_665 ?
S1 Li3 Li4 56.04(17) 1_565 1_665 ?
S1 Li3 Li4 119.7(4) 4_565 1_665 ?
S3 Li3 Li4 131.8(3) . 1_665 ?
Li1 Li3 Li4 175.5(5) . 1_665 ?
Li1 Li3 Li4 100.74(18) 4_575 1_665 ?
Ga1 Li3 Li4 97.8(3) 3_665 1_665 ?
S2 Li3 Li4 60.0(2) 3_665 2_655 ?
S1 Li3 Li4 119.7(4) 1_565 2_655 ?
S1 Li3 Li4 56.04(17) 4_565 2_655 ?
S3 Li3 Li4 131.8(3) . 2_655 ?
Li1 Li3 Li4 100.74(17) . 2_655 ?
Li1 Li3 Li4 175.5(5) 4_575 2_655 ?
Ga1 Li3 Li4 97.8(3) 3_665 2_655 ?
Li4 Li3 Li4 76.7(3) 1_665 2_655 ?
S2 Li3 Li2 126.0(5) 3_665 3_666 ?
S1 Li3 Li2 58.6(2) 1_565 3_666 ?
S1 Li3 Li2 58.6(2) 4_565 3_666 ?
S3 Li3 Li2 136.0(5) . 3_666 ?
Li1 Li3 Li2 97.1(4) . 3_666 ?
Li1 Li3 Li2 97.1(4) 4_575 3_666 ?
Ga1 Li3 Li2 175.7(5) 3_665 3_666 ?
Li4 Li3 Li2 78.9(3) 1_665 3_666 ?
Li4 Li3 Li2 78.9(3) 2_655 3_666 ?

_refine_diff_density_max         1.248
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2068478'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Na5 S4'
_chemical_formula_weight         312.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   12.0454(15)
_cell_length_b                   7.0212(9)
_cell_length_c                   21.535(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1821.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5781
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.29
_exptl_crystal_description       block
_exptl_crystal_colour            Light
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.089
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20478
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2271
_reflns_number_gt                2005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.8101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2271
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.45965(2) 0.16725(4) 0.37420(2) 0.00998(10) Uani 1 1 d . . . . .
S1 S 0.12996(5) 0.79480(8) 0.45760(3) 0.01433(13) Uani 1 1 d . . . . .
S2 S 0.44517(5) 0.84442(8) 0.37823(3) 0.01369(14) Uani 1 1 d . . . . .
S3 S 0.35738(5) 0.74749(8) 0.62381(2) 0.01439(14) Uani 1 1 d . . . . .
S4 S 0.36960(5) 0.26095(8) 0.28611(3) 0.01466(14) Uani 1 1 d . . . . .
Na1 Na 0.35086(8) 0.90567(16) 0.49892(5) 0.0248(2) Uani 1 1 d . . . . .
Na2 Na 0.28528(8) 0.55008(15) 0.36452(4) 0.0184(2) Uani 1 1 d . . . . .
Na3 Na 0.55534(9) 0.55989(15) 0.43422(5) 0.0245(2) Uani 1 1 d . . . . .
Na4 Na 0.41084(9) 0.87620(16) 0.24899(5) 0.0258(2) Uani 1 1 d . . . . .
Na5 Na 0.66109(8) 0.88781(15) 0.33126(5) 0.0213(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 S2 2.2750(7) 1_545 ?
Ga1 S1 2.2786(6) 8_655 ?
Ga1 S4 2.2822(6) . ?
Ga1 S3 2.2843(7) 5_666 ?
Ga1 Na2 3.0700(11) 8_655 ?
Ga1 Na5 3.2546(10) 1_545 ?
Ga1 Na3 3.2556(11) . ?
Ga1 Na4 3.4094(10) 3_645 ?
Ga1 Na2 3.4175(11) . ?
Ga1 Na4 3.4339(11) 1_545 ?
Ga1 Na1 3.5076(11) 1_545 ?
Ga1 Na1 3.5969(11) 5_666 ?
S1 Na3 2.6975(12) 4_466 ?
S1 Na2 2.8762(12) 8_665 ?
S1 Na1 2.8827(13) 8_655 ?
S1 Na1 2.9117(12) . ?
S1 Na3 2.9495(13) 8_665 ?
S1 Na2 3.2358(12) . ?
S2 Na3 2.6844(12) . ?
S2 Na5 2.8072(12) . ?
S2 Na4 2.8224(12) . ?
S2 Na2 2.8403(12) . ?
S2 Na1 2.8689(12) . ?
S2 Na2 3.1429(12) 8_665 ?
S3 Na3 2.7064(12) 5_666 ?
S3 Na5 2.7255(11) 4_466 ?
S3 Na5 2.7464(12) 5_676 ?
S3 Na4 2.9046(11) 7_576 ?
S3 Na1 2.9108(11) . ?
S4 Na5 2.7052(11) 3_645 ?
S4 Na2 2.8291(12) . ?
S4 Na4 2.8606(13) 1_545 ?
S4 Na4 2.8671(12) 3_645 ?
S4 Na2 2.9196(11) 8_655 ?
Na1 Na2 3.4777(14) 8_665 ?
Na1 Na3 3.7285(15) . ?
Na1 Na3 3.7463(15) 5_666 ?
Na1 Na1 3.830(2) 5_676 ?
Na1 Na3 3.8475(15) 4_466 ?
Na1 Na2 3.9031(15) . ?
Na2 Na3 3.5832(14) . ?
Na2 Na2 3.6120(6) 8_655 ?
Na2 Na2 3.6121(6) 8_665 ?
Na3 Na3 3.242(2) 5_666 ?
Na3 Na5 3.4409(15) . ?
Na3 Na4 4.1708(15) 3_645 ?
Na4 Na5 3.4704(14) 6_556 ?
Na4 Na5 3.4974(14) . ?
Na4 Na5 3.9365(15) 3_645 ?
Na4 Na5 4.0793(15) 3_655 ?
Na5 Na5 4.1124(10) 8_765 ?

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
S2 Ga1 S1 108.98(2) 1_545 8_655 ?
S2 Ga1 S4 106.40(2) 1_545 . ?
S1 Ga1 S4 108.47(3) 8_655 . ?
S2 Ga1 S3 109.53(2) 1_545 5_666 ?
S1 Ga1 S3 109.83(2) 8_655 5_666 ?
S4 Ga1 S3 113.49(2) . 5_666 ?
S2 Ga1 Na2 70.24(3) 1_545 8_655 ?
S1 Ga1 Na2 72.76(3) 8_655 8_655 ?
S4 Ga1 Na2 64.15(2) . 8_655 ?
S3 Ga1 Na2 177.15(2) 5_666 8_655 ?
S2 Ga1 Na5 57.82(2) 1_545 1_545 ?
S1 Ga1 Na5 144.49(2) 8_655 1_545 ?
S4 Ga1 Na5 106.97(2) . 1_545 ?
S3 Ga1 Na5 56.22(2) 5_666 1_545 ?
Na2 Ga1 Na5 122.39(3) 8_655 1_545 ?
S2 Ga1 Na3 148.84(2) 1_545 . ?
S1 Ga1 Na3 61.45(3) 8_655 . ?
S4 Ga1 Na3 104.73(3) . . ?
S3 Ga1 Na3 55.18(2) 5_666 . ?
Na2 Ga1 Na3 126.45(3) 8_655 . ?
Na5 Ga1 Na3 111.06(3) 1_545 . ?
S2 Ga1 Na4 119.57(3) 1_545 3_645 ?
S1 Ga1 Na4 131.37(3) 8_655 3_645 ?
S4 Ga1 Na4 56.40(2) . 3_645 ?
S3 Ga1 Na4 57.34(2) 5_666 3_645 ?
Na2 Ga1 Na4 120.14(3) 8_655 3_645 ?
Na5 Ga1 Na4 72.37(3) 1_545 3_645 ?
Na3 Ga1 Na4 77.44(3) . 3_645 ?
S2 Ga1 Na2 137.63(3) 1_545 . ?
S1 Ga1 Na2 56.49(2) 8_655 . ?
S4 Ga1 Na2 55.28(2) . . ?
S3 Ga1 Na2 112.83(3) 5_666 . ?
Na2 Ga1 Na2 67.419(14) 8_655 . ?
Na5 Ga1 Na2 156.20(3) 1_545 . ?
Na3 Ga1 Na2 64.90(3) . . ?
Na4 Ga1 Na2 83.99(3) 3_645 . ?
S2 Ga1 Na4 54.82(2) 1_545 1_545 ?
S1 Ga1 Na4 140.50(3) 8_655 1_545 ?
S4 Ga1 Na4 55.77(2) . 1_545 ?
S3 Ga1 Na4 109.62(2) 5_666 1_545 ?
Na2 Ga1 Na4 67.83(3) 8_655 1_545 ?
Na5 Ga1 Na4 62.99(2) 1_545 1_545 ?
Na3 Ga1 Na4 151.19(3) . 1_545 ?
Na4 Ga1 Na4 73.943(18) 3_645 1_545 ?
Na2 Ga1 Na4 108.36(3) . 1_545 ?
S2 Ga1 Na1 54.58(2) 1_545 1_545 ?
S1 Ga1 Na1 54.93(2) 8_655 1_545 ?
S4 Ga1 Na1 127.58(3) . 1_545 ?
S3 Ga1 Na1 118.90(2) 5_666 1_545 ?
Na2 Ga1 Na1 63.43(3) 8_655 1_545 ?
Na5 Ga1 Na1 100.39(3) 1_545 1_545 ?
Na3 Ga1 Na1 105.77(3) . 1_545 ?
Na4 Ga1 Na1 172.77(3) 3_645 1_545 ?
Na2 Ga1 Na1 103.24(3) . 1_545 ?
Na4 Ga1 Na1 103.04(3) 1_545 1_545 ?
S2 Ga1 Na1 82.99(2) 1_545 5_666 ?
S1 Ga1 Na1 75.99(2) 8_655 5_666 ?
S4 Ga1 Na1 166.93(2) . 5_666 ?
S3 Ga1 Na1 53.90(2) 5_666 5_666 ?
Na2 Ga1 Na1 128.56(3) 8_655 5_666 ?
Na5 Ga1 Na1 69.94(3) 1_545 5_666 ?
Na3 Ga1 Na1 66.06(3) . 5_666 ?
Na4 Ga1 Na1 111.22(3) 3_645 5_666 ?
Na2 Ga1 Na1 123.25(3) . 5_666 ?
Na4 Ga1 Na1 128.35(3) 1_545 5_666 ?
Na1 Ga1 Na1 65.22(3) 1_545 5_666 ?
Ga1 S1 Na3 132.18(4) 8_665 4_466 ?
Ga1 S1 Na2 82.17(3) 8_665 8_665 ?
Na3 S1 Na2 118.98(4) 4_466 8_665 ?
Ga1 S1 Na1 84.76(3) 8_665 8_655 ?
Na3 S1 Na1 96.81(4) 4_466 8_655 ?
Na2 S1 Na1 141.01(4) 8_665 8_655 ?
Ga1 S1 Na1 141.15(3) 8_665 . ?
Na3 S1 Na1 86.53(3) 4_466 . ?
Na2 S1 Na1 73.86(3) 8_665 . ?
Na1 S1 Na1 94.92(3) 8_655 . ?
Ga1 S1 Na3 75.82(3) 8_665 8_665 ?
Na3 S1 Na3 69.91(4) 4_466 8_665 ?
Na2 S1 Na3 75.90(3) 8_665 8_665 ?
Na1 S1 Na3 135.35(4) 8_655 8_665 ?
Na1 S1 Na3 125.10(4) . 8_665 ?
Ga1 S1 Na2 64.98(2) 8_665 . ?
Na3 S1 Na2 158.20(4) 4_466 . ?
Na2 S1 Na2 72.18(2) 8_665 . ?
Na1 S1 Na2 69.00(3) 8_655 . ?
Na1 S1 Na2 78.63(3) . . ?
Na3 S1 Na2 131.83(3) 8_665 . ?
Ga1 S2 Na3 136.11(3) 1_565 . ?
Ga1 S2 Na5 78.88(3) 1_565 . ?
Na3 S2 Na5 77.56(4) . . ?
Ga1 S2 Na4 83.97(3) 1_565 . ?
Na3 S2 Na4 125.04(4) . . ?
Na5 S2 Na4 76.82(3) . . ?
Ga1 S2 Na2 140.62(3) 1_565 . ?
Na3 S2 Na2 80.82(4) . . ?
Na5 S2 Na2 132.05(4) . . ?
Na4 S2 Na2 81.70(3) . . ?
Ga1 S2 Na1 85.15(3) 1_565 . ?
Na3 S2 Na1 84.28(4) . . ?
Na5 S2 Na1 132.61(4) . . ?
Na4 S2 Na1 145.43(4) . . ?
Na2 S2 Na1 86.26(3) . . ?
Ga1 S2 Na2 66.82(3) 1_565 8_665 ?
Na3 S2 Na2 145.16(4) . 8_665 ?
Na5 S2 Na2 137.28(3) . 8_665 ?
Na4 S2 Na2 75.03(3) . 8_665 ?
Na2 S2 Na2 74.077(18) . 8_665 ?
Na1 S2 Na2 70.52(3) . 8_665 ?
Ga1 S3 Na3 80.96(3) 5_666 5_666 ?
Ga1 S3 Na5 157.17(3) 5_666 4_466 ?
Na3 S3 Na5 102.88(4) 5_666 4_466 ?
Ga1 S3 Na5 80.05(3) 5_666 5_676 ?
Na3 S3 Na5 159.66(4) 5_666 5_676 ?
Na5 S3 Na5 97.45(3) 4_466 5_676 ?
Ga1 S3 Na4 81.20(3) 5_666 7_576 ?
Na3 S3 Na4 95.97(4) 5_666 7_576 ?
Na5 S3 Na4 76.03(3) 4_466 7_576 ?
Na5 S3 Na4 88.27(3) 5_676 7_576 ?
Ga1 S3 Na1 86.75(3) 5_666 . ?
Na3 S3 Na1 83.58(3) 5_666 . ?
Na5 S3 Na1 115.95(4) 4_466 . ?
Na5 S3 Na1 88.14(4) 5_676 . ?
Na4 S3 Na1 167.85(4) 7_576 . ?
Ga1 S4 Na5 159.48(3) . 3_645 ?
Ga1 S4 Na2 83.18(3) . . ?
Na5 S4 Na2 105.80(4) 3_645 . ?
Ga1 S4 Na4 82.96(3) . 1_545 ?
Na5 S4 Na4 94.22(4) 3_645 1_545 ?
Na2 S4 Na4 155.06(4) . 1_545 ?
Ga1 S4 Na4 82.07(3) . 3_645 ?
Na5 S4 Na4 77.69(3) 3_645 3_645 ?
Na2 S4 Na4 106.62(4) . 3_645 ?
Na4 S4 Na4 91.87(3) 1_545 3_645 ?
Ga1 S4 Na2 71.14(3) . 8_655 ?
Na5 S4 Na2 128.32(4) 3_645 8_655 ?
Na2 S4 Na2 77.84(3) . 8_655 ?
Na4 S4 Na2 78.09(3) 1_545 8_655 ?
Na4 S4 Na2 152.26(3) 3_645 8_655 ?
S2 Na1 S1 80.25(3) . 8_665 ?
S2 Na1 S3 140.28(4) . . ?
S1 Na1 S3 130.14(4) 8_665 . ?
S2 Na1 S1 92.57(3) . . ?
S1 Na1 S1 103.43(4) 8_665 . ?
S3 Na1 S1 101.83(4) . . ?
S2 Na1 Na2 58.43(3) . 8_665 ?
S1 Na1 Na2 60.30(3) 8_665 8_665 ?
S3 Na1 Na2 153.24(4) . 8_665 ?
S1 Na1 Na2 52.60(3) . 8_665 ?
S2 Na1 Ga1 40.261(19) . 1_565 ?
S1 Na1 Ga1 40.308(17) 8_665 1_565 ?
S3 Na1 Ga1 153.79(4) . 1_565 ?
S1 Na1 Ga1 104.32(3) . 1_565 ?
Na2 Na1 Ga1 52.14(2) 8_665 1_565 ?
S2 Na1 Ga1 114.56(3) . 5_666 ?
S1 Na1 Ga1 108.57(3) 8_665 5_666 ?
S3 Na1 Ga1 39.350(19) . 5_666 ?
S1 Na1 Ga1 140.72(4) . 5_666 ?
Na2 Na1 Ga1 166.64(4) 8_665 5_666 ?
Ga1 Na1 Ga1 114.78(3) 1_565 5_666 ?
S2 Na1 Na3 45.76(3) . . ?
S1 Na1 Na3 116.67(4) 8_665 . ?
S3 Na1 Na3 94.53(3) . . ?
S1 Na1 Na3 108.38(4) . . ?
Na2 Na1 Na3 100.97(3) 8_665 . ?
Ga1 Na1 Na3 78.93(3) 1_565 . ?
Ga1 Na1 Na3 76.82(3) 5_666 . ?
S2 Na1 Na3 95.62(4) . 5_666 ?
S1 Na1 Na3 157.14(4) 8_665 5_666 ?
S3 Na1 Na3 45.88(2) . 5_666 ?
S1 Na1 Na3 99.20(4) . 5_666 ?
Na2 Na1 Na3 135.76(4) 8_665 5_666 ?
Ga1 Na1 Na3 129.68(4) 1_565 5_666 ?
Ga1 Na1 Na3 52.59(2) 5_666 5_666 ?
Na3 Na1 Na3 51.41(3) . 5_666 ?
S2 Na1 Na1 72.02(3) . 5_676 ?
S1 Na1 Na1 66.47(3) 8_665 5_676 ?
S3 Na1 Na1 95.48(4) . 5_676 ?
S1 Na1 Na1 162.47(5) . 5_676 ?
Na2 Na1 Na1 110.59(4) 8_665 5_676 ?
Ga1 Na1 Na1 58.51(3) 1_565 5_676 ?
Ga1 Na1 Na1 56.26(3) 5_666 5_676 ?
Na3 Na1 Na1 67.05(3) . 5_676 ?
Na3 Na1 Na1 90.81(4) 5_666 5_676 ?
S2 Na1 Na3 135.63(4) . 4_466 ?
S1 Na1 Na3 97.48(3) 8_665 4_466 ?
S3 Na1 Na3 72.73(3) . 4_466 ?
S1 Na1 Na3 44.41(2) . 4_466 ?
Na2 Na1 Na3 81.77(3) 8_665 4_466 ?
Ga1 Na1 Na3 126.82(3) 1_565 4_466 ?
Ga1 Na1 Na3 108.17(3) 5_666 4_466 ?
Na3 Na1 Na3 142.37(3) . 4_466 ?
Na3 Na1 Na3 100.96(4) 5_666 4_466 ?
Na1 Na1 Na3 147.32(5) 5_676 4_466 ?
S2 Na1 Na2 46.56(2) . . ?
S1 Na1 Na2 113.18(4) 8_665 . ?
S3 Na1 Na2 116.52(4) . . ?
S1 Na1 Na2 54.37(2) . . ?
Na2 Na1 Na2 58.26(2) 8_665 . ?
Ga1 Na1 Na2 80.95(3) 1_565 . ?
Ga1 Na1 Na2 126.92(3) 5_666 . ?
Na3 Na1 Na2 55.95(3) . . ?
Na3 Na1 Na2 77.76(3) 5_666 . ?
Na1 Na1 Na2 114.84(4) 5_676 . ?
Na3 Na1 Na2 97.50(3) 4_466 . ?
S4 Na2 S2 109.92(4) . . ?
S4 Na2 S1 80.87(3) . 8_655 ?
S2 Na2 S1 98.07(3) . 8_655 ?
S4 Na2 S4 104.37(4) . 8_665 ?
S2 Na2 S4 97.15(4) . 8_665 ?
S1 Na2 S4 161.07(4) 8_655 8_665 ?
S4 Na2 Ga1 125.30(4) . 8_665 ?
S2 Na2 Ga1 116.72(4) . 8_665 ?
S1 Na2 Ga1 117.44(3) 8_655 8_665 ?
S4 Na2 Ga1 44.708(19) 8_665 8_665 ?
S4 Na2 S2 92.49(3) . 8_655 ?
S2 Na2 S2 157.43(4) . 8_655 ?
S1 Na2 S2 87.81(3) 8_655 8_655 ?
S4 Na2 S2 73.91(3) 8_665 8_655 ?
Ga1 Na2 S2 42.940(19) 8_665 8_655 ?
S4 Na2 S1 163.40(4) . . ?
S2 Na2 S1 86.63(3) . . ?
S1 Na2 S1 96.00(3) 8_655 . ?
S4 Na2 S1 73.71(3) 8_665 . ?
Ga1 Na2 S1 42.263(17) 8_665 . ?
S2 Na2 S1 71.04(3) 8_655 . ?
S4 Na2 Ga1 41.534(19) . . ?
S2 Na2 Ga1 98.58(3) . . ?
S1 Na2 Ga1 41.340(18) 8_655 . ?
S4 Na2 Ga1 145.78(4) 8_665 . ?
Ga1 Na2 Ga1 142.87(3) 8_665 . ?
S2 Na2 Ga1 100.12(3) 8_655 . ?
S1 Na2 Ga1 137.32(3) . . ?
S4 Na2 Na1 117.18(4) . 8_655 ?
S2 Na2 Na1 116.45(4) . 8_655 ?
S1 Na2 Na1 53.54(3) 8_655 8_655 ?
S4 Na2 Na1 109.14(4) 8_665 8_655 ?
Ga1 Na2 Na1 64.43(3) 8_665 8_655 ?
S2 Na2 Na1 51.05(2) 8_655 8_655 ?
S1 Na2 Na1 50.70(3) . 8_655 ?
Ga1 Na2 Na1 90.56(3) . 8_655 ?
S4 Na2 Na3 86.44(3) . . ?
S2 Na2 Na3 47.69(3) . . ?
S1 Na2 Na3 52.97(3) 8_655 . ?
S4 Na2 Na3 144.35(4) 8_665 . ?
Ga1 Na2 Na3 147.02(4) 8_665 . ?
S2 Na2 Na3 140.47(4) 8_655 . ?
S1 Na2 Na3 104.79(3) . . ?
Ga1 Na2 Na3 55.36(2) . . ?
Na1 Na2 Na3 94.88(3) 8_655 . ?
S4 Na2 Na2 52.20(2) . 8_655 ?
S2 Na2 Na2 150.08(5) . 8_655 ?
S1 Na2 Na2 58.52(2) 8_655 8_655 ?
S4 Na2 Na2 110.03(4) 8_665 8_655 ?
Ga1 Na2 Na2 91.97(4) 8_665 8_655 ?
S2 Na2 Na2 49.13(3) 8_655 8_655 ?
S1 Na2 Na2 112.34(4) . 8_655 ?
Ga1 Na2 Na2 51.70(2) . 8_655 ?
Na1 Na2 Na2 66.77(3) 8_655 8_655 ?
Na3 Na2 Na2 103.43(4) . 8_655 ?
S4 Na2 Na2 141.43(3) . 8_665 ?
S2 Na2 Na2 56.80(3) . 8_665 ?
S1 Na2 Na2 133.57(2) 8_655 8_665 ?
S4 Na2 Na2 49.96(3) 8_665 8_665 ?
Ga1 Na2 Na2 60.88(3) 8_665 8_665 ?
S2 Na2 Na2 103.81(4) 8_655 8_665 ?
S1 Na2 Na2 49.30(2) . 8_665 ?
Ga1 Na2 Na2 155.37(4) . 8_665 ?
Na1 Na2 Na2 99.93(3) 8_655 8_665 ?
Na3 Na2 Na2 101.24(4) . 8_665 ?
Na2 Na2 Na2 152.78(6) 8_655 8_665 ?
S2 Na3 S1 105.74(4) . 4_566 ?
S2 Na3 S3 125.32(4) . 5_666 ?
S1 Na3 S3 124.82(4) 4_566 5_666 ?
S2 Na3 S1 99.92(4) . 8_655 ?
S1 Na3 S1 110.09(4) 4_566 8_655 ?
S3 Na3 S1 82.51(3) 5_666 8_655 ?
S2 Na3 Na3 112.48(5) . 5_666 ?
S1 Na3 Na3 58.69(3) 4_566 5_666 ?
S3 Na3 Na3 110.88(5) 5_666 5_666 ?
S1 Na3 Na3 51.39(3) 8_655 5_666 ?
S2 Na3 Ga1 106.07(3) . . ?
S1 Na3 Ga1 141.36(4) 4_566 . ?
S3 Na3 Ga1 43.86(2) 5_666 . ?
S1 Na3 Ga1 42.733(19) 8_655 . ?
Na3 Na3 Ga1 88.95(4) 5_666 . ?
S2 Na3 Na5 52.81(3) . . ?
S1 Na3 Na5 100.37(4) 4_566 . ?
S3 Na3 Na5 95.29(4) 5_666 . ?
S1 Na3 Na5 144.33(4) 8_655 . ?
Na3 Na3 Na5 152.73(6) 5_666 . ?
Ga1 Na3 Na5 116.22(3) . . ?
S2 Na3 Na2 51.49(3) . . ?
S1 Na3 Na2 132.19(4) 4_566 . ?
S3 Na3 Na2 98.28(4) 5_666 . ?
S1 Na3 Na2 51.13(3) 8_655 . ?
Na3 Na3 Na2 89.30(5) 5_666 . ?
Ga1 Na3 Na2 59.74(2) . . ?
Na5 Na3 Na2 94.53(3) . . ?
S2 Na3 Na1 49.96(3) . . ?
S1 Na3 Na1 69.58(3) 4_566 . ?
S3 Na3 Na1 161.51(4) 5_666 . ?
S1 Na3 Na1 81.21(3) 8_655 . ?
Na3 Na3 Na1 64.58(4) 5_666 . ?
Ga1 Na3 Na1 117.77(4) . . ?
Na5 Na3 Na1 92.85(3) . . ?
Na2 Na3 Na1 64.49(3) . . ?
S2 Na3 Na1 166.19(4) . 5_666 ?
S1 Na3 Na1 84.12(3) 4_566 5_666 ?
S3 Na3 Na1 50.55(3) 5_666 5_666 ?
S1 Na3 Na1 67.17(3) 8_655 5_666 ?
Na3 Na3 Na1 64.01(4) 5_666 5_666 ?
Ga1 Na3 Na1 61.35(3) . 5_666 ?
Na5 Na3 Na1 136.04(4) . 5_666 ?
Na2 Na3 Na1 114.71(4) . 5_666 ?
Na1 Na3 Na1 128.59(3) . 5_666 ?
S2 Na3 Na1 125.36(4) . 4_566 ?
S1 Na3 Na1 49.06(3) 4_566 4_566 ?
S3 Na3 Na1 82.15(3) 5_666 4_566 ?
S1 Na3 Na1 132.53(4) 8_655 4_566 ?
Na3 Na3 Na1 94.00(4) 5_666 4_566 ?
Ga1 Na3 Na1 121.96(3) . 4_566 ?
Na5 Na3 Na1 81.75(3) . 4_566 ?
Na2 Na3 Na1 176.29(4) . 4_566 ?
Na1 Na3 Na1 115.49(3) . 4_566 ?
Na1 Na3 Na1 68.41(3) 5_666 4_566 ?
S2 Na3 Na4 81.58(3) . 3_645 ?
S1 Na3 Na4 154.34(4) 4_566 3_645 ?
S3 Na3 Na4 43.84(2) 5_666 3_645 ?
S1 Na3 Na4 92.31(3) 8_655 3_645 ?
Na3 Na3 Na4 141.87(5) 5_666 3_645 ?
Ga1 Na3 Na4 52.93(2) . 3_645 ?
Na5 Na3 Na4 63.97(3) . 3_645 ?
Na2 Na3 Na4 71.73(3) . 3_645 ?
Na1 Na3 Na4 128.27(3) . 3_645 ?
Na1 Na3 Na4 93.69(3) 5_666 3_645 ?
Na1 Na3 Na4 106.45(3) 4_566 3_645 ?
S2 Na4 S4 79.90(3) . 1_565 ?
S2 Na4 S4 95.88(3) . 3_655 ?
S4 Na4 S4 120.03(4) 1_565 3_655 ?
S2 Na4 S3 157.52(5) . 7_575 ?
S4 Na4 S3 120.21(4) 1_565 7_575 ?
S4 Na4 S3 82.84(3) 3_655 7_575 ?
S2 Na4 Ga1 131.78(4) . 3_655 ?
S4 Na4 Ga1 134.69(4) 1_565 3_655 ?
S4 Na4 Ga1 41.527(18) 3_655 3_655 ?
S3 Na4 Ga1 41.460(19) 7_575 3_655 ?
S2 Na4 Ga1 41.210(19) . 1_565 ?
S4 Na4 Ga1 41.268(18) 1_565 1_565 ?
S4 Na4 Ga1 102.54(3) 3_655 1_565 ?
S3 Na4 Ga1 160.85(4) 7_575 1_565 ?
Ga1 Na4 Ga1 142.07(4) 3_655 1_565 ?
S2 Na4 Na5 128.31(4) . 6_556 ?
S4 Na4 Na5 88.08(3) 1_565 6_556 ?
S4 Na4 Na5 132.45(4) 3_655 6_556 ?
S3 Na4 Na5 49.65(3) 7_575 6_556 ?
Ga1 Na4 Na5 91.10(3) 3_655 6_556 ?
Ga1 Na4 Na5 121.70(3) 1_565 6_556 ?
S2 Na4 Na5 51.40(3) . . ?
S4 Na4 Na5 89.21(3) 1_565 . ?
S4 Na4 Na5 49.09(3) 3_655 . ?
S3 Na4 Na5 131.93(4) 7_575 . ?
Ga1 Na4 Na5 90.56(3) 3_655 . ?
Ga1 Na4 Na5 56.00(2) 1_565 . ?
Na5 Na4 Na5 177.26(5) 6_556 . ?
S2 Na4 Na2 56.49(3) . 8_665 ?
S4 Na4 Na2 51.67(3) 1_565 8_665 ?
S4 Na4 Na2 150.83(4) 3_655 8_665 ?
S3 Na4 Na2 126.19(4) 7_575 8_665 ?
Ga1 Na4 Na2 166.58(4) 3_655 8_665 ?
Ga1 Na4 Na2 51.33(2) 1_565 8_665 ?
Na5 Na4 Na2 76.70(3) 6_556 8_665 ?
Na5 Na4 Na2 101.85(3) . 8_665 ?
S2 Na4 Na2 49.36(3) . . ?
S4 Na4 Na2 108.98(4) 1_565 . ?
S4 Na4 Na2 112.29(4) 3_655 . ?
S3 Na4 Na2 110.37(4) 7_575 . ?
Ga1 Na4 Na2 116.32(4) 3_655 . ?
Ga1 Na4 Na2 84.86(3) 1_565 . ?
Na5 Na4 Na2 89.72(3) 6_556 . ?
Na5 Na4 Na2 91.50(3) . . ?
Na2 Na4 Na2 58.90(2) 8_665 . ?
S2 Na4 Na5 113.35(4) . 3_645 ?
S4 Na4 Na5 155.10(4) 1_565 3_645 ?
S4 Na4 Na5 80.88(3) 3_655 3_645 ?
S3 Na4 Na5 44.21(2) 7_575 3_645 ?
Ga1 Na4 Na5 51.99(2) 3_655 3_645 ?
Ga1 Na4 Na5 154.26(4) 1_565 3_645 ?
Na5 Na4 Na5 67.11(3) 6_556 3_645 ?
Na5 Na4 Na5 115.62(4) . 3_645 ?
Na2 Na4 Na5 116.69(4) 8_665 3_645 ?
Na2 Na4 Na5 70.52(3) . 3_645 ?
S2 Na4 Na5 121.23(4) . 3_655 ?
S4 Na4 Na5 41.41(2) 1_565 3_655 ?
S4 Na4 Na5 109.44(4) 3_655 3_655 ?
S3 Na4 Na5 79.80(3) 7_575 3_655 ?
Ga1 Na4 Na5 98.42(3) 3_655 3_655 ?
Ga1 Na4 Na5 81.08(3) 1_565 3_655 ?
Na5 Na4 Na5 65.43(3) 6_556 3_655 ?
Na5 Na4 Na5 112.16(4) . 3_655 ?
Na2 Na4 Na5 81.74(3) 8_665 3_655 ?
Na2 Na4 Na5 137.92(4) . 3_655 ?
Na5 Na4 Na5 122.30(4) 3_645 3_655 ?
S4 Na5 S3 109.60(4) 3_655 4_566 ?
S4 Na5 S3 128.69(4) 3_655 5_676 ?
S3 Na5 S3 105.67(4) 4_566 5_676 ?
S4 Na5 S2 100.04(3) 3_655 . ?
S3 Na5 S2 129.64(4) 4_566 . ?
S3 Na5 S2 84.22(3) 5_676 . ?
S4 Na5 Ga1 111.23(3) 3_655 1_565 ?
S3 Na5 Ga1 139.11(4) 4_566 1_565 ?
S3 Na5 Ga1 43.73(2) 5_676 1_565 ?
S2 Na5 Ga1 43.305(19) . 1_565 ?
S4 Na5 Na3 109.34(4) 3_655 . ?
S3 Na5 Na3 81.91(3) 4_566 . ?
S3 Na5 Na3 111.52(4) 5_676 . ?
S2 Na5 Na3 49.63(3) . . ?
Ga1 Na5 Na3 86.81(3) 1_565 . ?
S4 Na5 Na4 69.23(3) 3_655 6_656 ?
S3 Na5 Na4 54.31(3) 4_566 6_656 ?
S3 Na5 Na4 105.52(4) 5_676 6_656 ?
S2 Na5 Na4 168.53(4) . 6_656 ?
Ga1 Na5 Na4 143.32(4) 1_565 6_656 ?
Na3 Na5 Na4 128.76(4) . 6_656 ?
S4 Na5 Na4 53.22(3) 3_655 . ?
S3 Na5 Na4 156.83(4) 4_566 . ?
S3 Na5 Na4 97.49(3) 5_676 . ?
S2 Na5 Na4 51.79(3) . . ?
Ga1 Na5 Na4 61.01(2) 1_565 . ?
Na3 Na5 Na4 89.53(3) . . ?
Na4 Na5 Na4 119.62(3) 6_656 . ?
S4 Na5 Na4 81.17(3) 3_655 3_655 ?
S3 Na5 Na4 130.57(4) 4_566 3_655 ?
S3 Na5 Na4 47.52(3) 5_676 3_655 ?
S2 Na5 Na4 92.79(3) . 3_655 ?
Ga1 Na5 Na4 55.63(2) 1_565 3_655 ?
Na3 Na5 Na4 141.65(4) . 3_655 ?
Na4 Na5 Na4 89.58(4) 6_656 3_655 ?
Na4 Na5 Na4 66.93(3) . 3_655 ?
S4 Na5 Na1 169.81(4) 3_655 5_676 ?
S3 Na5 Na1 80.23(3) 4_566 5_676 ?
S3 Na5 Na1 47.65(2) 5_676 5_676 ?
S2 Na5 Na1 70.82(3) . 5_676 ?
Ga1 Na5 Na1 59.12(2) 1_565 5_676 ?
Na3 Na5 Na1 68.55(3) . 5_676 ?
Na4 Na5 Na1 120.20(3) 6_656 5_676 ?
Na4 Na5 Na1 116.59(3) . 5_676 ?
Na4 Na5 Na1 94.53(3) 3_655 5_676 ?
S4 Na5 Na4 44.37(2) 3_655 3_645 ?
S3 Na5 Na4 91.59(3) 4_566 3_645 ?
S3 Na5 Na4 162.38(4) 5_676 3_645 ?
S2 Na5 Na4 81.97(3) . 3_645 ?
Ga1 Na5 Na4 119.53(3) 1_565 3_645 ?
Na3 Na5 Na4 66.74(3) . 3_645 ?
Na4 Na5 Na4 87.28(4) 6_656 3_645 ?
Na4 Na5 Na4 65.28(2) . 3_645 ?
Na4 Na5 Na4 122.30(4) 3_655 3_645 ?
Na1 Na5 Na4 135.25(4) 5_676 3_645 ?
S4 Na5 Na5 110.62(3) 3_655 8_765 ?
S3 Na5 Na5 81.13(4) 4_566 8_765 ?
S3 Na5 Na5 41.084(17) 5_676 8_765 ?
S2 Na5 Na5 125.11(3) . 8_765 ?
Ga1 Na5 Na5 82.74(2) 1_565 8_765 ?
Na3 Na5 Na5 139.82(2) . 8_765 ?
Na4 Na5 Na5 64.44(3) 6_656 8_765 ?
Na4 Na5 Na5 117.95(3) . 8_765 ?
Na4 Na5 Na5 51.025(19) 3_655 8_765 ?
Na1 Na5 Na5 72.82(2) 5_676 8_765 ?
Na4 Na5 Na5 149.58(3) 3_645 8_765 ?

_refine_diff_density_max         1.134
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.143

