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

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

data_BaGe2O4Se
_database_code_depnum_ccdc_archive 'CCDC 2301111'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-02-15 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            'Ba Ge2 O4 Se'
_chemical_formula_weight         425.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.0948(3)
_cell_length_b                   9.5602(3)
_cell_length_c                   8.4161(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.978(4)
_cell_angle_gamma                90
_cell_volume                     567.74(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6044
_cell_measurement_theta_min      2.4190
_cell_measurement_theta_max      32.3240

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.978
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.1200
_exptl_absorpt_coefficient_mu    23.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            5425
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         24.979
_diffrn_reflns_theta_full        24.979
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             997
_reflns_number_gt                963
_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       ?
_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)+(0.0380P)²+16.6511P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         997
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Ba Ba 0.14733(7) 0.42205(5) 0.32121(6) 0.0057(2) Uani 1 1 d . . . . .
Ge1 Ge 0.58085(12) 0.29660(9) 0.04454(11) 0.0036(3) Uani 1 1 d . . . . .
Ge2 Ge 0.37660(14) 0.06600(10) 0.23770(13) 0.0114(3) Uani 1 1 d . . . . .
O1 O 0.3797(8) 0.1834(6) 0.3987(7) 0.0059(13) Uani 1 1 d . . . . .
O2 O 0.5124(8) 0.4102(6) 0.1966(7) 0.0055(13) Uani 1 1 d . . . . .
O3 O 0.5484(9) 0.1250(6) 0.1150(7) 0.0066(12) Uani 1 1 d . . . . .
O4 O 0.1618(9) 0.0596(6) 0.1369(8) 0.0083(13) Uani 1 1 d . . . . .
Se Se 0.12829(11) 0.66459(9) 0.02589(10) 0.0059(3) 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
Ba O4 2.613(6) 2 ?
Ba O4 2.654(6) 4_566 ?
Ba O1 2.851(6) . ?
Ba O2 2.896(6) . ?
Ba O3 2.911(6) 2_655 ?
Ba Se 3.3915(10) . ?
Ba Se 3.4429(10) 3_565 ?
Ba Se 3.4731(10) 2_545 ?
Ba Ge2 3.7091(12) 4_566 ?
Ba Ge2 3.7279(11) 2_655 ?
Ba Ge2 3.8684(11) . ?
Ba Ba 4.1180(10) 3_566 ?
Ge1 O3 1.767(6) . ?
Ge1 O2 1.783(6) . ?
Ge1 O1 1.793(6) 4_565 ?
Ge1 Se 2.2366(12) 3_665 ?
Ge2 O4 1.666(6) . ?
Ge2 O2 1.748(6) 2_645 ?
Ge2 O1 1.758(6) . ?
Ge2 O3 1.770(6) . ?
Ge2 Ba 3.7091(12) 4_565 ?
Ge2 Ba 3.7279(11) 2_645 ?
O1 Ge1 1.793(6) 4_566 ?
O2 Ge2 1.748(6) 2_655 ?
O3 Ba 2.911(6) 2_645 ?
O4 Ba 2.613(6) 2_545 ?
O4 Ba 2.654(6) 4_565 ?
Se Ge1 2.2366(12) 3_665 ?
Se Ba 3.4430(10) 3_565 ?
Se Ba 3.4731(10) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ba O4 77.1(2) 2 4_566 ?
O4 Ba O1 147.75(18) 2 . ?
O4 Ba O1 82.10(18) 4_566 . ?
O4 Ba O2 149.73(18) 2 . ?
O4 Ba O2 114.99(18) 4_566 . ?
O1 Ba O2 62.20(17) . . ?
O4 Ba O3 104.85(18) 2 2_655 ?
O4 Ba O3 79.67(18) 4_566 2_655 ?
O1 Ba O3 95.23(17) . 2_655 ?
O2 Ba O3 54.48(17) . 2_655 ?
O4 Ba Se 77.58(14) 2 . ?
O4 Ba Se 133.08(13) 4_566 . ?
O1 Ba Se 133.85(12) . . ?
O2 Ba Se 74.35(12) . . ?
O3 Ba Se 69.61(12) 2_655 . ?
O4 Ba Se 79.93(14) 2 3_565 ?
O4 Ba Se 145.55(14) 4_566 3_565 ?
O1 Ba Se 105.39(12) . 3_565 ?
O2 Ba Se 97.67(12) . 3_565 ?
O3 Ba Se 131.43(12) 2_655 3_565 ?
Se Ba Se 64.34(3) . 3_565 ?
O4 Ba Se 78.10(14) 2 2_545 ?
O4 Ba Se 68.93(14) 4_566 2_545 ?
O1 Ba Se 71.49(12) . 2_545 ?
O2 Ba Se 131.73(12) . 2_545 ?
O3 Ba Se 147.08(12) 2_655 2_545 ?
Se Ba Se 140.812(17) . 2_545 ?
Se Ba Se 81.48(2) 3_565 2_545 ?
O4 Ba Ge2 98.55(14) 2 4_566 ?
O4 Ba Ge2 23.72(13) 4_566 4_566 ?
O1 Ba Ge2 67.80(12) . 4_566 ?
O2 Ba Ge2 91.31(12) . 4_566 ?
O3 Ba Ge2 63.98(12) 2_655 4_566 ?
Se Ba Ge2 130.66(3) . 4_566 ?
Se Ba Ge2 164.51(3) 3_565 4_566 ?
Se Ba Ge2 83.11(2) 2_545 4_566 ?
O4 Ba Ge2 128.10(14) 2 2_655 ?
O4 Ba Ge2 99.65(14) 4_566 2_655 ?
O1 Ba Ge2 79.36(12) . 2_655 ?
O2 Ba Ge2 27.06(12) . 2_655 ?
O3 Ba Ge2 27.58(12) 2_655 2_655 ?
Se Ba Ge2 67.52(2) . 2_655 ?
Se Ba Ge2 114.73(3) 3_565 2_655 ?
Se Ba Ge2 149.75(3) 2_545 2_655 ?
Ge2 Ba Ge2 78.47(3) 4_566 2_655 ?
O4 Ba Ge2 147.38(14) 2 . ?
O4 Ba Ge2 105.47(13) 4_566 . ?
O1 Ba Ge2 24.92(12) . . ?
O2 Ba Ge2 59.39(12) . . ?
O3 Ba Ge2 107.60(12) 2_655 . ?
Se Ba Ge2 116.99(2) . . ?
Se Ba Ge2 81.17(2) 3_565 . ?
Se Ba Ge2 72.98(2) 2_545 . ?
Ge2 Ba Ge2 92.72(2) 4_566 . ?
Ge2 Ba Ge2 84.072(15) 2_655 . ?
O4 Ba Ba 38.92(14) 2 3_566 ?
O4 Ba Ba 38.20(13) 4_566 3_566 ?
O1 Ba Ba 116.62(13) . 3_566 ?
O2 Ba Ba 145.10(12) . 3_566 ?
O3 Ba Ba 92.70(12) 2_655 3_566 ?
Se Ba Ba 107.68(2) . 3_566 ?
Se Ba Ba 114.86(2) 3_565 3_566 ?
Se Ba Ba 68.74(2) 2_545 3_566 ?
Ge2 Ba Ba 60.28(2) 4_566 3_566 ?
Ge2 Ba Ba 119.97(3) 2_655 3_566 ?
Ge2 Ba Ba 134.93(3) . 3_566 ?
O3 Ge1 O2 105.7(3) . . ?
O3 Ge1 O1 101.9(3) . 4_565 ?
O2 Ge1 O1 99.8(3) . 4_565 ?
O3 Ge1 Se 113.5(2) . 3_665 ?
O2 Ge1 Se 114.6(2) . 3_665 ?
O1 Ge1 Se 119.4(2) 4_565 3_665 ?
O4 Ge2 O2 119.2(3) . 2_645 ?
O4 Ge2 O1 110.7(3) . . ?
O2 Ge2 O1 109.3(3) 2_645 . ?
O4 Ge2 O3 111.3(3) . . ?
O2 Ge2 O3 98.1(3) 2_645 . ?
O1 Ge2 O3 107.0(3) . . ?
O4 Ge2 Ba 39.8(2) . 4_565 ?
O2 Ge2 Ba 117.7(2) 2_645 4_565 ?
O1 Ge2 Ba 132.7(2) . 4_565 ?
O3 Ge2 Ba 72.5(2) . 4_565 ?
O4 Ge2 Ba 135.4(2) . 2_645 ?
O2 Ge2 Ba 48.92(19) 2_645 2_645 ?
O1 Ge2 Ba 113.5(2) . 2_645 ?
O3 Ge2 Ba 49.57(19) . 2_645 ?
Ba Ge2 Ba 101.53(3) 4_565 2_645 ?
O4 Ge2 Ba 75.2(2) . . ?
O2 Ge2 Ba 151.2(2) 2_645 . ?
O1 Ge2 Ba 43.1(2) . . ?
O3 Ge2 Ba 98.8(2) . . ?
Ba Ge2 Ba 89.62(2) 4_565 . ?
Ba Ge2 Ba 138.85(3) 2_645 . ?
Ge2 O1 Ge1 122.8(3) . 4_566 ?
Ge2 O1 Ba 112.0(3) . . ?
Ge1 O1 Ba 118.1(3) 4_566 . ?
Ge2 O2 Ge1 126.8(3) 2_655 . ?
Ge2 O2 Ba 104.0(2) 2_655 . ?
Ge1 O2 Ba 127.2(3) . . ?
Ge1 O3 Ge2 127.8(4) . . ?
Ge1 O3 Ba 124.1(3) . 2_645 ?
Ge2 O3 Ba 102.8(2) . 2_645 ?
Ge2 O4 Ba 133.3(3) . 2_545 ?
Ge2 O4 Ba 116.4(3) . 4_565 ?
Ba O4 Ba 102.9(2) 2_545 4_565 ?
Ge1 Se Ba 109.89(4) 3_665 . ?
Ge1 Se Ba 105.86(4) 3_665 3_565 ?
Ba Se Ba 115.66(3) . 3_565 ?
Ge1 Se Ba 123.45(4) 3_665 2 ?
Ba Se Ba 101.19(2) . 2 ?
Ba Se Ba 101.12(3) 3_565 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ge2 O1 Ge1 173.6(4) . . . 4_566 ?
O2 Ge2 O1 Ge1 40.3(5) 2_645 . . 4_566 ?
O3 Ge2 O1 Ge1 -65.0(4) . . . 4_566 ?
Ba Ge2 O1 Ge1 -146.6(2) 4_565 . . 4_566 ?
Ba Ge2 O1 Ge1 -12.3(4) 2_645 . . 4_566 ?
Ba Ge2 O1 Ge1 -149.8(5) . . . 4_566 ?
O4 Ge2 O1 Ba -36.7(4) . . . . ?
O2 Ge2 O1 Ba -169.9(2) 2_645 . . . ?
O3 Ge2 O1 Ba 84.8(3) . . . . ?
Ba Ge2 O1 Ba 3.1(4) 4_565 . . . ?
Ba Ge2 O1 Ba 137.43(16) 2_645 . . . ?
O3 Ge1 O2 Ge2 140.3(4) . . . 2_655 ?
O1 Ge1 O2 Ge2 -114.3(4) 4_565 . . 2_655 ?
Se Ge1 O2 Ge2 14.6(5) 3_665 . . 2_655 ?
O3 Ge1 O2 Ba -58.5(4) . . . . ?
O1 Ge1 O2 Ba 46.9(4) 4_565 . . . ?
Se Ge1 O2 Ba 175.7(2) 3_665 . . . ?
O2 Ge1 O3 Ge2 31.9(5) . . . . ?
O1 Ge1 O3 Ge2 -71.9(5) 4_565 . . . ?
Se Ge1 O3 Ge2 158.4(3) 3_665 . . . ?
O2 Ge1 O3 Ba -118.0(3) . . . 2_645 ?
O1 Ge1 O3 Ba 138.2(3) 4_565 . . 2_645 ?
Se Ge1 O3 Ba 8.4(4) 3_665 . . 2_645 ?
O4 Ge2 O3 Ge1 73.0(5) . . . . ?
O2 Ge2 O3 Ge1 -161.2(4) 2_645 . . . ?
O1 Ge2 O3 Ge1 -48.1(5) . . . . ?
Ba Ge2 O3 Ge1 82.2(4) 4_565 . . . ?
Ba Ge2 O3 Ge1 -154.8(6) 2_645 . . . ?
Ba Ge2 O3 Ge1 -4.5(4) . . . . ?
O4 Ge2 O3 Ba -132.2(3) . . . 2_645 ?
O2 Ge2 O3 Ba -6.4(3) 2_645 . . 2_645 ?
O1 Ge2 O3 Ba 106.8(3) . . . 2_645 ?
Ba Ge2 O3 Ba -122.9(2) 4_565 . . 2_645 ?
Ba Ge2 O3 Ba 150.28(14) . . . 2_645 ?
O2 Ge2 O4 Ba 44.9(5) 2_645 . . 2_545 ?
O1 Ge2 O4 Ba -83.1(5) . . . 2_545 ?
O3 Ge2 O4 Ba 158.0(4) . . . 2_545 ?
Ba Ge2 O4 Ba 144.2(6) 4_565 . . 2_545 ?
Ba Ge2 O4 Ba 104.6(4) 2_645 . . 2_545 ?
Ba Ge2 O4 Ba -108.1(4) . . . 2_545 ?
O2 Ge2 O4 Ba -99.2(4) 2_645 . . 4_565 ?
O1 Ge2 O4 Ba 132.7(3) . . . 4_565 ?
O3 Ge2 O4 Ba 13.9(4) . . . 4_565 ?
Ba Ge2 O4 Ba -39.6(4) 2_645 . . 4_565 ?
Ba Ge2 O4 Ba 107.8(3) . . . 4_565 ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.314



####################################################################### 
# 
# 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_SrGe2O4Se
_database_code_depnum_ccdc_archive 'CCDC 2301112'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-02-15 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            'Ge2 O4 Se Sr'
_chemical_formula_weight         375.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   6.7668(4)
_cell_length_b                   9.5262(5)
_cell_length_c                   8.2232(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.729(5)
_cell_angle_gamma                90
_cell_volume                     527.44(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    274(2)
_cell_measurement_reflns_used    4255
_cell_measurement_theta_min      3.0150
_cell_measurement_theta_max      31.5680

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.732
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_exptl_absorpt_coefficient_mu    28.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      274(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            4870
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             923
_reflns_number_gt                822
_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       ?
_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)+(0.0262P)²+34.9764P] 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         923
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Sr Sr 0.15152(17) 0.42724(12) 0.32767(14) 0.0093(3) Uani 1 1 d . . . . .
Ge1 Ge 0.58321(18) 0.29599(13) 0.04044(15) 0.0040(3) Uani 1 1 d . . . . .
Ge2 Ge 0.3731(2) 0.06411(16) 0.23593(19) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.3741(12) 0.1865(9) 0.3930(10) 0.0072(17) Uani 1 1 d . . . . .
O2 O 0.5048(12) 0.4130(9) 0.1910(10) 0.0081(18) Uani 1 1 d . . . . .
O3 O 0.5511(12) 0.1233(8) 0.1131(10) 0.0072(18) Uani 1 1 d . . . . .
O4 O 0.1542(13) 0.0475(9) 0.1309(11) 0.0103(18) Uiso 1 1 d . . . . .
Se Se 0.11214(18) 0.66243(13) 0.03025(15) 0.0093(3) 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
Sr O4 2.418(9) 2 ?
Sr O4 2.503(9) 4_566 ?
Sr O2 2.745(8) . ?
Sr O3 2.753(8) 2_655 ?
Sr O1 2.767(8) . ?
Sr Se 3.3079(17) . ?
Sr Se 3.3657(17) 2_545 ?
Sr Se 3.3951(17) 3_565 ?
Sr Ge2 3.5386(19) 4_566 ?
Sr Ge2 3.5577(19) 2_655 ?
Sr Ge2 3.7690(19) 2 ?
Sr Sr 3.914(2) 3_566 ?
Ge1 O3 1.771(8) . ?
Ge1 O1 1.777(8) 4_565 ?
Ge1 O2 1.785(8) . ?
Ge1 Se 2.2325(17) 3_665 ?
Ge2 O4 1.646(9) . ?
Ge2 O2 1.737(9) 2_645 ?
Ge2 O1 1.739(9) . ?
Ge2 O3 1.741(9) . ?
Ge2 Sr 3.5386(19) 4_565 ?
Ge2 Sr 3.5577(19) 2_645 ?
Ge2 Sr 3.7690(19) 2_545 ?
O1 Ge1 1.777(8) 4_566 ?
O2 Ge2 1.737(9) 2_655 ?
O3 Sr 2.753(8) 2_645 ?
O4 Sr 2.418(9) 2_545 ?
O4 Sr 2.503(9) 4_565 ?
Se Ge1 2.2325(17) 3_665 ?
Se Sr 3.3657(17) 2 ?
Se Sr 3.3951(17) 3_565 ?

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
O4 Sr O4 74.6(3) 2 4_566 ?
O4 Sr O2 150.9(3) 2 . ?
O4 Sr O2 119.5(3) 4_566 . ?
O4 Sr O3 105.9(3) 2 2_655 ?
O4 Sr O3 80.0(3) 4_566 2_655 ?
O2 Sr O3 57.0(3) . 2_655 ?
O4 Sr O1 145.3(3) 2 . ?
O4 Sr O1 86.4(3) 4_566 . ?
O2 Sr O1 63.8(2) . . ?
O3 Sr O1 98.9(2) 2_655 . ?
O4 Sr Se 77.1(2) 2 . ?
O4 Sr Se 131.6(2) 4_566 . ?
O2 Sr Se 74.92(18) . . ?
O3 Sr Se 71.03(18) 2_655 . ?
O1 Sr Se 135.00(18) . . ?
O4 Sr Se 79.4(2) 2 2_545 ?
O4 Sr Se 71.2(2) 4_566 2_545 ?
O2 Sr Se 128.22(18) . 2_545 ?
O3 Sr Se 148.26(19) 2_655 2_545 ?
O1 Sr Se 66.95(17) . 2_545 ?
Se Sr Se 139.28(4) . 2_545 ?
O4 Sr Se 81.9(2) 2 3_565 ?
O4 Sr Se 147.0(2) 4_566 3_565 ?
O2 Sr Se 92.08(18) . 3_565 ?
O3 Sr Se 129.47(18) 2_655 3_565 ?
O1 Sr Se 100.87(18) . 3_565 ?
Se Sr Se 62.15(4) . 3_565 ?
Se Sr Se 82.04(4) 2_545 3_565 ?
O4 Sr Ge2 98.2(2) 2 4_566 ?
O4 Sr Ge2 24.8(2) 4_566 4_566 ?
O2 Sr Ge2 94.92(18) . 4_566 ?
O3 Sr Ge2 65.37(18) 2_655 4_566 ?
O1 Sr Ge2 70.38(18) . 4_566 ?
Se Sr Ge2 132.92(5) . 4_566 ?
Se Sr Ge2 82.95(4) 2_545 4_566 ?
Se Sr Ge2 164.70(5) 3_565 4_566 ?
O4 Sr Ge2 130.2(2) 2 2_655 ?
O4 Sr Ge2 101.2(2) 4_566 2_655 ?
O2 Sr Ge2 28.44(18) . 2_655 ?
O3 Sr Ge2 28.56(18) 2_655 2_655 ?
O1 Sr Ge2 81.36(18) . 2_655 ?
Se Sr Ge2 69.54(4) . 2_655 ?
Se Sr Ge2 147.58(5) 2_545 2_655 ?
Se Sr Ge2 111.68(5) 3_565 2_655 ?
Ge2 Sr Ge2 80.05(5) 4_566 2_655 ?
O4 Sr Ge2 17.9(2) 2 2 ?
O4 Sr Ge2 91.0(2) 4_566 2 ?
O2 Sr Ge2 143.82(19) . 2 ?
O3 Sr Ge2 116.85(18) 2_655 2 ?
O1 Sr Ge2 143.18(18) . 2 ?
Se Sr Ge2 69.99(4) . 2 ?
Se Sr Ge2 77.46(4) 2_545 2 ?
Se Sr Ge2 63.93(4) 3_565 2 ?
Ge2 Sr Ge2 115.32(4) 4_566 2 ?
Ge2 Sr Ge2 134.89(6) 2_655 2 ?
O4 Sr Sr 38.1(2) 2 3_566 ?
O4 Sr Sr 36.6(2) 4_566 3_566 ?
O2 Sr Sr 148.73(18) . 3_566 ?
O3 Sr Sr 93.33(18) 2_655 3_566 ?
O1 Sr Sr 117.86(18) . 3_566 ?
Se Sr Sr 106.63(5) . 3_566 ?
Se Sr Sr 71.33(4) 2_545 3_566 ?
Se Sr Sr 116.67(5) 3_565 3_566 ?
Ge2 Sr Sr 60.51(4) 4_566 3_566 ?
Ge2 Sr Sr 121.56(5) 2_655 3_566 ?
Ge2 Sr Sr 54.81(4) 2 3_566 ?
O3 Ge1 O1 101.6(4) . 4_565 ?
O3 Ge1 O2 106.9(4) . . ?
O1 Ge1 O2 98.2(4) 4_565 . ?
O3 Ge1 Se 113.6(3) . 3_665 ?
O1 Ge1 Se 119.9(3) 4_565 3_665 ?
O2 Ge1 Se 114.6(3) . 3_665 ?
O4 Ge2 O2 118.3(4) . 2_645 ?
O4 Ge2 O1 113.0(4) . . ?
O2 Ge2 O1 109.4(4) 2_645 . ?
O4 Ge2 O3 111.4(4) . . ?
O2 Ge2 O3 97.8(4) 2_645 . ?
O1 Ge2 O3 105.2(4) . . ?
O4 Ge2 Sr 39.7(3) . 4_565 ?
O2 Ge2 Sr 119.3(3) 2_645 4_565 ?
O1 Ge2 Sr 131.2(3) . 4_565 ?
O3 Ge2 Sr 72.2(3) . 4_565 ?
O4 Ge2 Sr 131.8(3) . 2_645 ?
O2 Ge2 Sr 48.8(3) 2_645 2_645 ?
O1 Ge2 Sr 114.7(3) . 2_645 ?
O3 Ge2 Sr 49.1(3) . 2_645 ?
Sr Ge2 Sr 99.95(5) 4_565 2_645 ?
O4 Ge2 Sr 26.9(3) . 2_545 ?
O2 Ge2 Sr 99.8(3) 2_645 2_545 ?
O1 Ge2 Sr 105.6(3) . 2_545 ?
O3 Ge2 Sr 136.7(3) . 2_545 ?
Sr Ge2 Sr 64.68(4) 4_565 2_545 ?
Sr Ge2 Sr 134.89(6) 2_645 2_545 ?
Ge2 O1 Ge1 120.9(5) . 4_566 ?
Ge2 O1 Sr 116.7(4) . . ?
Ge1 O1 Sr 115.8(4) 4_566 . ?
Ge2 O2 Ge1 126.4(5) 2_655 . ?
Ge2 O2 Sr 102.8(4) 2_655 . ?
Ge1 O2 Sr 130.2(4) . . ?
Ge2 O3 Ge1 127.7(5) . . ?
Ge2 O3 Sr 102.3(3) . 2_645 ?
Ge1 O3 Sr 125.3(4) . 2_645 ?
Ge2 O4 Sr 135.2(5) . 2_545 ?
Ge2 O4 Sr 115.5(4) . 4_565 ?
Sr O4 Sr 105.4(3) 2_545 4_565 ?
Ge1 Se Sr 107.72(6) 3_665 . ?
Ge1 Se Sr 119.52(6) 3_665 2 ?
Sr Se Sr 104.91(4) . 2 ?
Ge1 Se Sr 103.76(6) 3_665 3_565 ?
Sr Se Sr 117.85(4) . 3_565 ?
Sr Se Sr 103.81(5) 2 3_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ge2 O1 Ge1 170.9(5) . . . 4_566 ?
O2 Ge2 O1 Ge1 36.9(6) 2_645 . . 4_566 ?
O3 Ge2 O1 Ge1 -67.3(6) . . . 4_566 ?
Sr Ge2 O1 Ge1 -146.8(3) 4_565 . . 4_566 ?
Sr Ge2 O1 Ge1 -15.8(6) 2_645 . . 4_566 ?
Sr Ge2 O1 Ge1 143.5(4) 2_545 . . 4_566 ?
O4 Ge2 O1 Sr -38.7(6) . . . . ?
O2 Ge2 O1 Sr -172.7(4) 2_645 . . . ?
O3 Ge2 O1 Sr 83.1(4) . . . . ?
Sr Ge2 O1 Sr 3.6(6) 4_565 . . . ?
Sr Ge2 O1 Sr 134.6(3) 2_645 . . . ?
Sr Ge2 O1 Sr -66.2(4) 2_545 . . . ?
O3 Ge1 O2 Ge2 135.6(6) . . . 2_655 ?
O1 Ge1 O2 Ge2 -119.5(6) 4_565 . . 2_655 ?
Se Ge1 O2 Ge2 8.8(7) 3_665 . . 2_655 ?
O3 Ge1 O2 Sr -54.8(6) . . . . ?
O1 Ge1 O2 Sr 50.1(6) 4_565 . . . ?
Se Ge1 O2 Sr 178.4(3) 3_665 . . . ?
O4 Ge2 O3 Ge1 76.1(7) . . . . ?
O2 Ge2 O3 Ge1 -159.3(6) 2_645 . . . ?
O1 Ge2 O3 Ge1 -46.7(7) . . . . ?
Sr Ge2 O3 Ge1 82.4(6) 4_565 . . . ?
Sr Ge2 O3 Ge1 -156.4(8) 2_645 . . . ?
Sr Ge2 O3 Ge1 87.3(7) 2_545 . . . ?
O4 Ge2 O3 Sr -127.5(4) . . . 2_645 ?
O2 Ge2 O3 Sr -2.9(4) 2_645 . . 2_645 ?
O1 Ge2 O3 Sr 109.8(4) . . . 2_645 ?
Sr Ge2 O3 Sr -121.2(3) 4_565 . . 2_645 ?
Sr Ge2 O3 Sr -116.2(3) 2_545 . . 2_645 ?
O1 Ge1 O3 Ge2 -71.4(7) 4_565 . . . ?
O2 Ge1 O3 Ge2 31.0(7) . . . . ?
Se Ge1 O3 Ge2 158.4(5) 3_665 . . . ?
O1 Ge1 O3 Sr 137.2(5) 4_565 . . 2_645 ?
O2 Ge1 O3 Sr -120.4(5) . . . 2_645 ?
Se Ge1 O3 Sr 7.0(5) 3_665 . . 2_645 ?
O2 Ge2 O4 Sr 50.7(8) 2_645 . . 2_545 ?
O1 Ge2 O4 Sr -79.0(7) . . . 2_545 ?
O3 Ge2 O4 Sr 162.8(6) . . . 2_545 ?
Sr Ge2 O4 Sr 153.5(9) 4_565 . . 2_545 ?
Sr Ge2 O4 Sr 109.2(6) 2_645 . . 2_545 ?
O2 Ge2 O4 Sr -102.8(5) 2_645 . . 4_565 ?
O1 Ge2 O4 Sr 127.5(4) . . . 4_565 ?
O3 Ge2 O4 Sr 9.3(6) . . . 4_565 ?
Sr Ge2 O4 Sr -44.3(6) 2_645 . . 4_565 ?
Sr Ge2 O4 Sr -153.5(9) 2_545 . . 4_565 ?

_refine_diff_density_max         1.344
_refine_diff_density_min         -2.603
_refine_diff_density_rms         0.381



