# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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. 
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data_Sr5ZnGa6S15
_database_code_depnum_ccdc_archive 'CCDC 1830668'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga6 S15 Sr5 Zn'
_chemical_formula_weight         1402.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

_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, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.407(3)
_cell_length_b                   18.0546(16)
_cell_length_c                   6.2026(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2509.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3891
_cell_measurement_theta_min      2.2561
_cell_measurement_theta_max      27.4895

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.713
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    19.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   14.6306
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9600
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             2831
_reflns_number_gt                2564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.908
_reflns_Friedel_fraction_full    0.918

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0269P)²] 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_abs_structure_details 
;
 Flack x determined using 966 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     132
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Sr1 Sr 0.2500 0.65146(8) 0.4285(2) 0.0173(3) Uani 1 2 d S T P . .
Sr2 Sr 0.11546(4) 0.15213(5) 0.46884(15) 0.0161(2) Uani 1 1 d . . . . .
Sr3 Sr 0.11584(4) 0.36507(5) 0.00723(15) 0.0128(2) Uani 1 1 d . . . . .
Zn Zn 0.0000 0.0000 0.0000(2) 0.0063(3) Uani 1 2 d S T P . .
Ga1 Ga 0.52798(4) 0.30612(5) 0.45331(17) 0.0097(2) Uani 1 1 d . . . . .
Ga2 Ga 0.66027(4) 0.03336(5) 0.01966(17) 0.0110(2) Uani 1 1 d . . . . .
Ga3 Ga 0.2500 0.46802(8) 0.0444(2) 0.0132(3) Uani 1 2 d S T P . .
Ga4 Ga 0.2500 0.30410(7) 0.3925(2) 0.0104(3) Uani 1 2 d S T P . .
S1 S 0.08144(11) 0.00394(12) 0.2250(4) 0.0109(5) Uani 1 1 d . . . . .
S2 S 0.00194(11) 0.40427(12) 0.2595(4) 0.0109(5) Uani 1 1 d . . . . .
S3 S 0.50435(10) 0.19440(12) 0.3004(4) 0.0112(5) Uani 1 1 d . . . . .
S4 S 0.62807(10) 0.30087(11) 0.4814(4) 0.0132(5) Uani 1 1 d . . . . .
S5 S 0.15786(10) 0.34067(11) 0.5128(4) 0.0125(5) Uani 1 1 d . . . . .
S6 S 0.16484(11) 0.51686(13) 0.1880(4) 0.0122(5) Uani 1 1 d . . . . .
S7 S 0.2500 0.33906(17) 0.0335(5) 0.0114(6) Uani 1 2 d S T P . .
S8 S 0.2500 0.18073(16) 0.4372(6) 0.0115(7) Uani 1 2 d S T P . .
S9 S 0.2500 0.00632(18) 0.1836(5) 0.0110(7) 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
Sr1 S4 2.883(2) 2_665 ?
Sr1 S4 2.883(2) 3_465 ?
Sr1 S9 3.061(4) 5 ?
Sr1 S8 3.093(4) 5_554 ?
Sr1 S8 3.199(4) 5 ?
Sr1 S6 3.431(3) 4 ?
Sr1 S6 3.431(3) . ?
Sr1 S7 3.449(4) 5 ?
Sr1 Sr2 4.1492(13) 5_554 ?
Sr1 Sr2 4.1492(13) 8_554 ?
Sr1 Sr2 4.5078(14) 8 ?
Sr1 Sr2 4.5078(14) 5 ?
Sr2 S3 2.980(3) 4 ?
Sr2 S6 3.006(2) 5_545 ?
Sr2 S8 3.0648(10) . ?
Sr2 S4 3.153(3) 7_454 ?
Sr2 S1 3.167(2) . ?
Sr2 S4 3.302(3) 7_455 ?
Sr2 S2 3.348(3) 6 ?
Sr2 S5 3.545(2) . ?
Sr2 Ga1 3.6661(14) 7_455 ?
Sr2 Ga1 3.8257(14) 7_454 ?
Sr2 Sr1 4.1493(12) 5_545 ?
Sr2 Sr1 4.5079(14) 5_544 ?
Sr3 S3 3.006(2) 7_454 ?
Sr3 S4 3.013(2) 7_454 ?
Sr3 S7 3.0470(10) . ?
Sr3 S2 3.076(3) . ?
Sr3 S1 3.153(2) 5_554 ?
Sr3 S6 3.158(2) . ?
Sr3 S5 3.238(3) 1_554 ?
Sr3 S5 3.304(3) . ?
Sr3 Ga3 3.5419(12) . ?
Sr3 Ga2 3.6742(14) 7_454 ?
Sr3 Ga1 3.6797(12) 7_454 ?
Sr3 Ga2 3.8022(13) 7_455 ?
Zn S2 2.284(2) 5_544 ?
Zn S2 2.284(2) 6_554 ?
Zn S1 2.298(2) 2 ?
Zn S1 2.298(2) . ?
Ga1 S2 2.244(2) 4 ?
Ga1 S4 2.251(2) . ?
Ga1 S3 2.272(2) 6_655 ?
Ga1 S3 2.291(2) . ?
Ga1 Sr2 3.6661(14) 7_554 ?
Ga1 Sr3 3.6796(12) 7 ?
Ga1 Sr2 3.8257(14) 7 ?
Ga2 S6 2.251(3) 7_554 ?
Ga2 S5 2.275(2) 7_554 ?
Ga2 S1 2.279(3) 3 ?
Ga2 S9 2.364(2) 2_655 ?
Ga2 Sr3 3.6743(14) 7 ?
Ga2 Sr3 3.8022(13) 7_554 ?
Ga3 S6 2.283(2) . ?
Ga3 S6 2.283(3) 4 ?
Ga3 S7 2.329(3) . ?
Ga3 S9 2.343(4) 5_554 ?
Ga3 Sr3 3.5420(12) 4 ?
Ga4 S8 2.244(3) . ?
Ga4 S5 2.292(2) 4 ?
Ga4 S5 2.292(2) . ?
Ga4 S7 2.314(4) . ?
S1 Ga2 2.279(3) 3_455 ?
S1 Sr3 3.154(2) 5_545 ?
S2 Ga1 2.244(2) 4 ?
S2 Zn 2.284(2) 5 ?
S2 Sr2 3.348(3) 6_554 ?
S3 Ga1 2.272(2) 6_654 ?
S3 Sr2 2.980(3) 4 ?
S3 Sr3 3.006(2) 7 ?
S4 Sr1 2.883(2) 2_665 ?
S4 Sr3 3.013(2) 7 ?
S4 Sr2 3.153(3) 7 ?
S4 Sr2 3.302(3) 7_554 ?
S5 Ga2 2.275(2) 7_455 ?
S5 Sr3 3.238(3) 1_556 ?
S6 Ga2 2.251(3) 7_455 ?
S6 Sr2 3.006(2) 5_554 ?
S7 Sr3 3.0470(10) 4 ?
S7 Sr1 3.449(3) 5_544 ?
S8 Sr2 3.0648(10) 4 ?
S8 Sr1 3.093(4) 5_545 ?
S8 Sr1 3.199(4) 5_544 ?
S9 Ga3 2.343(4) 5_545 ?
S9 Ga2 2.364(2) 3_455 ?
S9 Ga2 2.364(2) 2_655 ?
S9 Sr1 3.061(4) 5_544 ?

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
S4 Sr1 S4 142.74(10) 2_665 3_465 ?
S4 Sr1 S9 101.35(6) 2_665 5 ?
S4 Sr1 S9 101.35(6) 3_465 5 ?
S4 Sr1 S8 93.50(6) 2_665 5_554 ?
S4 Sr1 S8 93.50(6) 3_465 5_554 ?
S9 Sr1 S8 130.96(10) 5 5_554 ?
S4 Sr1 S8 80.71(6) 2_665 5 ?
S4 Sr1 S8 80.71(6) 3_465 5 ?
S9 Sr1 S8 68.39(8) 5 5 ?
S8 Sr1 S8 160.66(12) 5_554 5 ?
S4 Sr1 S6 74.57(6) 2_665 4 ?
S4 Sr1 S6 141.99(7) 3_465 4 ?
S9 Sr1 S6 67.56(7) 5 4 ?
S8 Sr1 S6 72.10(7) 5_554 4 ?
S8 Sr1 S6 123.08(7) 5 4 ?
S4 Sr1 S6 141.99(7) 2_665 . ?
S4 Sr1 S6 74.57(6) 3_465 . ?
S9 Sr1 S6 67.56(7) 5 . ?
S8 Sr1 S6 72.10(7) 5_554 . ?
S8 Sr1 S6 123.08(7) 5 . ?
S6 Sr1 S6 67.58(8) 4 . ?
S4 Sr1 S7 71.66(5) 2_665 5 ?
S4 Sr1 S7 71.66(5) 3_465 5 ?
S9 Sr1 S7 138.00(9) 5 5 ?
S8 Sr1 S7 91.05(9) 5_554 5 ?
S8 Sr1 S7 69.61(8) 5 5 ?
S6 Sr1 S7 141.05(5) 4 5 ?
S6 Sr1 S7 141.05(5) . 5 ?
S4 Sr1 Sr2 139.98(7) 2_665 5_554 ?
S4 Sr1 Sr2 52.33(6) 3_465 5_554 ?
S9 Sr1 Sr2 110.95(5) 5 5_554 ?
S8 Sr1 Sr2 47.35(2) 5_554 5_554 ?
S8 Sr1 Sr2 132.63(2) 5 5_554 ?
S6 Sr1 Sr2 96.16(5) 4 5_554 ?
S6 Sr1 Sr2 45.51(4) . 5_554 ?
S7 Sr1 Sr2 97.29(5) 5 5_554 ?
S4 Sr1 Sr2 52.33(6) 2_665 8_554 ?
S4 Sr1 Sr2 139.98(7) 3_465 8_554 ?
S9 Sr1 Sr2 110.95(5) 5 8_554 ?
S8 Sr1 Sr2 47.35(2) 5_554 8_554 ?
S8 Sr1 Sr2 132.63(2) 5 8_554 ?
S6 Sr1 Sr2 45.51(4) 4 8_554 ?
S6 Sr1 Sr2 96.16(5) . 8_554 ?
S7 Sr1 Sr2 97.29(5) 5 8_554 ?
Sr2 Sr1 Sr2 93.19(4) 5_554 8_554 ?
S4 Sr1 Sr2 44.02(6) 2_665 8 ?
S4 Sr1 Sr2 123.25(7) 3_465 8 ?
S9 Sr1 Sr2 67.54(5) 5 8 ?
S8 Sr1 Sr2 137.06(2) 5_554 8 ?
S8 Sr1 Sr2 42.800(18) 5 8 ?
S6 Sr1 Sr2 87.32(5) 4 8 ?
S6 Sr1 Sr2 134.19(5) . 8 ?
S7 Sr1 Sr2 81.78(5) 5 8 ?
Sr2 Sr1 Sr2 175.36(3) 5_554 8 ?
Sr2 Sr1 Sr2 91.433(18) 8_554 8 ?
S4 Sr1 Sr2 123.25(7) 2_665 5 ?
S4 Sr1 Sr2 44.02(6) 3_465 5 ?
S9 Sr1 Sr2 67.54(5) 5 5 ?
S8 Sr1 Sr2 137.06(2) 5_554 5 ?
S8 Sr1 Sr2 42.800(18) 5 5 ?
S6 Sr1 Sr2 134.19(5) 4 5 ?
S6 Sr1 Sr2 87.32(5) . 5 ?
S7 Sr1 Sr2 81.78(5) 5 5 ?
Sr2 Sr1 Sr2 91.433(18) 5_554 5 ?
Sr2 Sr1 Sr2 175.36(3) 8_554 5 ?
Sr2 Sr1 Sr2 83.94(3) 8 5 ?
S3 Sr2 S6 134.28(7) 4 5_545 ?
S3 Sr2 S8 145.13(8) 4 . ?
S6 Sr2 S8 78.69(8) 5_545 . ?
S3 Sr2 S4 71.07(6) 4 7_454 ?
S6 Sr2 S4 128.26(7) 5_545 7_454 ?
S8 Sr2 S4 78.76(8) . 7_454 ?
S3 Sr2 S1 80.33(6) 4 . ?
S6 Sr2 S1 67.55(6) 5_545 . ?
S8 Sr2 S1 110.39(8) . . ?
S4 Sr2 S1 77.93(6) 7_454 . ?
S3 Sr2 S4 110.41(6) 4 7_455 ?
S6 Sr2 S4 75.05(6) 5_545 7_455 ?
S8 Sr2 S4 86.23(8) . 7_455 ?
S4 Sr2 S4 147.81(7) 7_454 7_455 ?
S1 Sr2 S4 134.22(6) . 7_455 ?
S3 Sr2 S2 63.82(6) 4 6 ?
S6 Sr2 S2 78.38(6) 5_545 6 ?
S8 Sr2 S2 149.17(8) . 6 ?
S4 Sr2 S2 131.96(6) 7_454 6 ?
S1 Sr2 S2 79.11(6) . 6 ?
S4 Sr2 S2 68.10(6) 7_455 6 ?
S3 Sr2 S5 91.29(6) 4 . ?
S6 Sr2 S5 130.30(7) 5_545 . ?
S8 Sr2 S5 65.13(7) . . ?
S4 Sr2 S5 77.95(6) 7_454 . ?
S1 Sr2 S5 155.88(7) . . ?
S4 Sr2 S5 69.90(6) 7_455 . ?
S2 Sr2 S5 117.47(6) 6 . ?
S3 Sr2 Ga1 75.70(5) 4 7_455 ?
S6 Sr2 Ga1 89.61(5) 5_545 7_455 ?
S8 Sr2 Ga1 122.95(7) . 7_455 ?
S4 Sr2 Ga1 141.13(5) 7_454 7_455 ?
S1 Sr2 Ga1 115.88(5) . 7_455 ?
S4 Sr2 Ga1 37.24(4) 7_455 7_455 ?
S2 Sr2 Ga1 36.96(4) 6 7_455 ?
S5 Sr2 Ga1 83.27(5) . 7_455 ?
S3 Sr2 Ga1 36.39(5) 4 7_454 ?
S6 Sr2 Ga1 136.60(6) 5_545 7_454 ?
S8 Sr2 Ga1 114.66(7) . 7_454 ?
S4 Sr2 Ga1 36.04(4) 7_454 7_454 ?
S1 Sr2 Ga1 69.14(5) . 7_454 ?
S4 Sr2 Ga1 142.92(5) 7_455 7_454 ?
S2 Sr2 Ga1 96.17(5) 6 7_454 ?
S5 Sr2 Ga1 90.71(5) . 7_454 ?
Ga1 Sr2 Ga1 111.75(3) 7_455 7_454 ?
S3 Sr2 Sr1 153.65(6) 4 5_545 ?
S6 Sr2 Sr1 54.52(5) 5_545 5_545 ?
S8 Sr2 Sr1 47.93(7) . 5_545 ?
S4 Sr2 Sr1 126.48(5) 7_454 5_545 ?
S1 Sr2 Sr1 120.04(5) . 5_545 ?
S4 Sr2 Sr1 43.71(4) 7_455 5_545 ?
S2 Sr2 Sr1 101.54(5) 6 5_545 ?
S5 Sr2 Sr1 75.83(5) . 5_545 ?
Ga1 Sr2 Sr1 79.97(3) 7_455 5_545 ?
Ga1 Sr2 Sr1 161.29(3) 7_454 5_545 ?
S3 Sr2 Sr1 110.03(5) 4 5_544 ?
S6 Sr2 Sr1 95.04(5) 5_545 5_544 ?
S8 Sr2 Sr1 45.17(7) . 5_544 ?
S4 Sr2 Sr1 39.45(4) 7_454 5_544 ?
S1 Sr2 Sr1 78.67(5) . 5_544 ?
S4 Sr2 Sr1 131.24(5) 7_455 5_544 ?
S2 Sr2 Sr1 157.68(5) 6 5_544 ?
S5 Sr2 Sr1 83.14(5) . 5_544 ?
Ga1 Sr2 Sr1 165.36(3) 7_455 5_544 ?
Ga1 Sr2 Sr1 73.84(2) 7_454 5_544 ?
Sr1 Sr2 Sr1 91.432(18) 5_545 5_544 ?
S3 Sr3 S4 72.41(6) 7_454 7_454 ?
S3 Sr3 S7 141.96(8) 7_454 . ?
S4 Sr3 S7 76.11(7) 7_454 . ?
S3 Sr3 S2 67.03(7) 7_454 . ?
S4 Sr3 S2 109.35(6) 7_454 . ?
S7 Sr3 S2 145.77(9) . . ?
S3 Sr3 S1 81.02(6) 7_454 5_554 ?
S4 Sr3 S1 141.56(7) 7_454 5_554 ?
S7 Sr3 S1 113.16(8) . 5_554 ?
S2 Sr3 S1 84.07(6) . 5_554 ?
S3 Sr3 S6 138.61(7) 7_454 . ?
S4 Sr3 S6 148.24(7) 7_454 . ?
S7 Sr3 S6 76.81(7) . . ?
S2 Sr3 S6 84.73(6) . . ?
S1 Sr3 S6 65.93(6) 5_554 . ?
S3 Sr3 S5 77.82(7) 7_454 1_554 ?
S4 Sr3 S5 77.75(6) 7_454 1_554 ?
S7 Sr3 S5 75.09(8) . 1_554 ?
S2 Sr3 S5 138.96(7) . 1_554 ?
S1 Sr3 S5 69.73(6) 5_554 1_554 ?
S6 Sr3 S5 110.68(6) . 1_554 ?
S3 Sr3 S5 126.46(6) 7_454 . ?
S4 Sr3 S5 83.80(7) 7_454 . ?
S7 Sr3 S5 69.36(8) . . ?
S2 Sr3 S5 77.55(6) . . ?
S1 Sr3 S5 134.63(6) 5_554 . ?
S6 Sr3 S5 71.31(6) . . ?
S5 Sr3 S5 142.93(8) 1_554 . ?
S3 Sr3 Ga3 156.99(6) 7_454 . ?
S4 Sr3 Ga3 116.63(5) 7_454 . ?
S7 Sr3 Ga3 40.54(6) . . ?
S2 Sr3 Ga3 123.39(5) . . ?
S1 Sr3 Ga3 80.00(5) 5_554 . ?
S6 Sr3 Ga3 39.32(5) . . ?
S5 Sr3 Ga3 83.47(5) 1_554 . ?
S5 Sr3 Ga3 76.48(5) . . ?
S3 Sr3 Ga2 92.99(5) 7_454 7_454 ?
S4 Sr3 Ga2 115.33(6) 7_454 7_454 ?
S7 Sr3 Ga2 81.58(7) . 7_454 ?
S2 Sr3 Ga2 121.91(5) . 7_454 ?
S1 Sr3 Ga2 38.05(5) 5_554 7_454 ?
S6 Sr3 Ga2 76.40(5) . 7_454 ?
S5 Sr3 Ga2 37.77(4) 1_554 7_454 ?
S5 Sr3 Ga2 140.40(5) . 7_454 ?
Ga3 Sr3 Ga2 64.00(3) . 7_454 ?
S3 Sr3 Ga1 38.44(5) 7_454 7_454 ?
S4 Sr3 Ga1 37.68(4) 7_454 7_454 ?
S7 Sr3 Ga1 113.78(6) . 7_454 ?
S2 Sr3 Ga1 78.21(5) . 7_454 ?
S1 Sr3 Ga1 119.12(5) 5_554 7_454 ?
S6 Sr3 Ga1 161.30(6) . 7_454 ?
S5 Sr3 Ga1 87.44(5) 1_554 7_454 ?
S5 Sr3 Ga1 97.29(4) . 7_454 ?
Ga3 Sr3 Ga1 154.26(4) . 7_454 ?
Ga2 Sr3 Ga1 119.30(3) 7_454 7_454 ?
S3 Sr3 Ga2 138.29(6) 7_454 7_455 ?
S4 Sr3 Ga2 120.02(6) 7_454 7_455 ?
S7 Sr3 Ga2 76.78(7) . 7_455 ?
S2 Sr3 Ga2 71.40(5) . 7_455 ?
S1 Sr3 Ga2 98.31(5) 5_554 7_455 ?
S6 Sr3 Ga2 36.26(5) . 7_455 ?
S5 Sr3 Ga2 141.37(5) 1_554 7_455 ?
S5 Sr3 Ga2 36.50(4) . 7_455 ?
Ga3 Sr3 Ga2 58.01(3) . 7_455 ?
Ga2 Sr3 Ga2 112.11(3) 7_454 7_455 ?
Ga1 Sr3 Ga2 128.40(3) 7_454 7_455 ?
S2 Zn S2 98.42(13) 5_544 6_554 ?
S2 Zn S1 112.86(8) 5_544 2 ?
S2 Zn S1 113.89(8) 6_554 2 ?
S2 Zn S1 113.89(8) 5_544 . ?
S2 Zn S1 112.85(8) 6_554 . ?
S1 Zn S1 105.23(14) 2 . ?
S2 Ga1 S4 111.86(9) 4 . ?
S2 Ga1 S3 114.57(9) 4 6_655 ?
S4 Ga1 S3 104.13(10) . 6_655 ?
S2 Ga1 S3 113.86(9) 4 . ?
S4 Ga1 S3 103.01(9) . . ?
S3 Ga1 S3 108.36(7) 6_655 . ?
S2 Ga1 Sr2 63.78(7) 4 7_554 ?
S4 Ga1 Sr2 62.58(7) . 7_554 ?
S3 Ga1 Sr2 161.48(7) 6_655 7_554 ?
S3 Ga1 Sr2 88.01(7) . 7_554 ?
S2 Ga1 Sr3 150.68(7) 4 7 ?
S4 Ga1 Sr3 54.88(6) . 7 ?
S3 Ga1 Sr3 94.64(7) 6_655 7 ?
S3 Ga1 Sr3 54.67(6) . 7 ?
Sr2 Ga1 Sr3 87.77(3) 7_554 7 ?
S2 Ga1 Sr2 116.44(7) 4 7 ?
S4 Ga1 Sr2 55.48(7) . 7 ?
S3 Ga1 Sr2 51.09(6) 6_655 7 ?
S3 Ga1 Sr2 129.63(7) . 7 ?
Sr2 Ga1 Sr2 111.75(3) 7_554 7 ?
Sr3 Ga1 Sr2 79.36(3) 7 7 ?
S6 Ga2 S5 112.75(9) 7_554 7_554 ?
S6 Ga2 S1 115.28(9) 7_554 3 ?
S5 Ga2 S1 106.70(9) 7_554 3 ?
S6 Ga2 S9 103.43(10) 7_554 2_655 ?
S5 Ga2 S9 109.34(10) 7_554 2_655 ?
S1 Ga2 S9 109.22(10) 3 2_655 ?
S6 Ga2 Sr3 164.97(7) 7_554 7 ?
S5 Ga2 Sr3 60.67(7) 7_554 7 ?
S1 Ga2 Sr3 58.50(6) 3 7 ?
S9 Ga2 Sr3 91.59(8) 2_655 7 ?
S6 Ga2 Sr3 56.09(6) 7_554 7_554 ?
S5 Ga2 Sr3 59.74(7) 7_554 7_554 ?
S1 Ga2 Sr3 113.99(7) 3 7_554 ?
S9 Ga2 Sr3 136.75(8) 2_655 7_554 ?
Sr3 Ga2 Sr3 112.11(3) 7 7_554 ?
S6 Ga3 S6 113.41(13) . 4 ?
S6 Ga3 S7 113.42(8) . . ?
S6 Ga3 S7 113.42(8) 4 . ?
S6 Ga3 S9 104.99(8) . 5_554 ?
S6 Ga3 S9 104.99(8) 4 5_554 ?
S7 Ga3 S9 105.50(12) . 5_554 ?
S6 Ga3 Sr3 61.23(6) . . ?
S6 Ga3 Sr3 159.63(8) 4 . ?
S7 Ga3 Sr3 58.23(3) . . ?
S9 Ga3 Sr3 95.32(5) 5_554 . ?
S6 Ga3 Sr3 159.63(8) . 4 ?
S6 Ga3 Sr3 61.23(6) 4 4 ?
S7 Ga3 Sr3 58.23(3) . 4 ?
S9 Ga3 Sr3 95.32(5) 5_554 4 ?
Sr3 Ga3 Sr3 116.15(5) . 4 ?
S8 Ga4 S5 104.22(7) . 4 ?
S8 Ga4 S5 104.22(7) . . ?
S5 Ga4 S5 128.47(14) 4 . ?
S8 Ga4 S7 112.92(13) . . ?
S5 Ga4 S7 103.57(8) 4 . ?
S5 Ga4 S7 103.57(8) . . ?
Ga2 S1 Zn 105.48(10) 3_455 . ?
Ga2 S1 Sr3 83.45(7) 3_455 5_545 ?
Zn S1 Sr3 120.43(9) . 5_545 ?
Ga2 S1 Sr2 109.27(9) 3_455 . ?
Zn S1 Sr2 120.48(9) . . ?
Sr3 S1 Sr2 110.36(7) 5_545 . ?
Ga1 S2 Zn 104.01(10) 4 5 ?
Ga1 S2 Sr3 109.79(9) 4 . ?
Zn S2 Sr3 121.49(9) 5 . ?
Ga1 S2 Sr2 79.25(7) 4 6_554 ?
Zn S2 Sr2 124.55(9) 5 6_554 ?
Sr3 S2 Sr2 107.94(7) . 6_554 ?
Ga1 S3 Ga1 118.01(10) 6_654 . ?
Ga1 S3 Sr2 92.52(8) 6_654 4 ?
Ga1 S3 Sr2 106.77(9) . 4 ?
Ga1 S3 Sr3 131.90(10) 6_654 7 ?
Ga1 S3 Sr3 86.89(7) . 7 ?
Sr2 S3 Sr3 120.50(8) 4 7 ?
Ga1 S4 Sr1 157.30(11) . 2_665 ?
Ga1 S4 Sr3 87.44(7) . 7 ?
Sr1 S4 Sr3 112.90(8) 2_665 7 ?
Ga1 S4 Sr2 88.49(8) . 7 ?
Sr1 S4 Sr2 96.53(8) 2_665 7 ?
Sr3 S4 Sr2 102.03(8) 7 7 ?
Ga1 S4 Sr2 80.19(8) . 7_554 ?
Sr1 S4 Sr2 83.96(7) 2_665 7_554 ?
Sr3 S4 Sr2 107.40(8) 7 7_554 ?
Sr2 S4 Sr2 147.81(7) 7 7_554 ?
Ga2 S5 Ga4 105.82(10) 7_455 . ?
Ga2 S5 Sr3 81.56(7) 7_455 1_556 ?
Ga4 S5 Sr3 127.54(10) . 1_556 ?
Ga2 S5 Sr3 83.76(7) 7_455 . ?
Ga4 S5 Sr3 89.21(9) . . ?
Sr3 S5 Sr3 142.93(8) 1_556 . ?
Ga2 S5 Sr2 165.40(9) 7_455 . ?
Ga4 S5 Sr2 86.54(7) . . ?
Sr3 S5 Sr2 97.21(6) 1_556 . ?
Sr3 S5 Sr2 88.77(6) . . ?
Ga2 S6 Ga3 103.83(10) 7_455 . ?
Ga2 S6 Sr2 136.38(10) 7_455 5_554 ?
Ga3 S6 Sr2 116.43(10) . 5_554 ?
Ga2 S6 Sr3 87.65(8) 7_455 . ?
Ga3 S6 Sr3 79.45(7) . . ?
Sr2 S6 Sr3 114.62(8) 5_554 . ?
Ga2 S6 Sr1 85.02(8) 7_455 . ?
Ga3 S6 Sr1 88.76(8) . . ?
Sr2 S6 Sr1 79.97(6) 5_554 . ?
Sr3 S6 Sr1 164.23(8) . . ?
Ga4 S7 Ga3 104.16(14) . . ?
Ga4 S7 Sr3 95.36(7) . . ?
Ga3 S7 Sr3 81.23(6) . . ?
Ga4 S7 Sr3 95.36(7) . 4 ?
Ga3 S7 Sr3 81.23(6) . 4 ?
Sr3 S7 Sr3 161.22(12) . 4 ?
Ga4 S7 Sr1 85.06(10) . 5_544 ?
Ga3 S7 Sr1 170.78(15) . 5_544 ?
Sr3 S7 Sr1 98.12(6) . 5_544 ?
Sr3 S7 Sr1 98.12(6) 4 5_544 ?
Ga4 S8 Sr2 100.08(6) . 4 ?
Ga4 S8 Sr2 100.08(6) . . ?
Sr2 S8 Sr2 159.23(12) 4 . ?
Ga4 S8 Sr1 106.93(12) . 5_545 ?
Sr2 S8 Sr1 84.72(7) 4 5_545 ?
Sr2 S8 Sr1 84.72(7) . 5_545 ?
Ga4 S8 Sr1 92.42(12) . 5_544 ?
Sr2 S8 Sr1 92.03(7) 4 5_544 ?
Sr2 S8 Sr1 92.03(7) . 5_544 ?
Sr1 S8 Sr1 160.66(12) 5_545 5_544 ?
Ga3 S9 Ga2 108.74(9) 5_545 3_455 ?
Ga3 S9 Ga2 108.74(9) 5_545 2_655 ?
Ga2 S9 Ga2 116.52(14) 3_455 2_655 ?
Ga3 S9 Sr1 138.29(14) 5_545 5_544 ?
Ga2 S9 Sr1 92.13(9) 3_455 5_544 ?
Ga2 S9 Sr1 92.13(9) 2_655 5_544 ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.245



