# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_4120
_database_code_depnum_ccdc_archive 'CCDC 2174297'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-20 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            'In O4 S3 Sr3 V'
_chemical_formula_weight         588.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

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

_cell_length_a                   7.7132(10)
_cell_length_b                   9.7651(12)
_cell_length_c                   12.8352(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     966.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    2036
_cell_measurement_theta_min      3.1790
_cell_measurement_theta_max      29.9760

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.045
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    20.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4264
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2127
_reflns_number_gt                2000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2127
_refine_ls_number_parameters     131
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Sr1 Sr 1.0000 -0.04325(9) 0.63452(7) 0.0077(2) Uani 1 2 d S T P . .
Sr2 Sr 0.5000 -0.02229(12) 0.75374(7) 0.0087(2) Uani 1 2 d S T P . .
Sr3 Sr 0.74946(10) 0.27908(7) 0.51383(5) 0.00724(15) Uani 1 1 d . . . . .
Sr4 Sr 0.75097(11) 0.29261(7) 0.88934(5) 0.00815(15) Uani 1 1 d . . . . .
V1 V 1.0000 0.0043(2) 0.88328(13) 0.0045(3) Uani 1 2 d S T P . .
V2 V 0.5000 -0.00070(19) 1.00520(13) 0.0047(4) Uani 1 2 d S T P . .
In1 In 1.0000 0.55060(7) 0.72343(6) 0.00673(15) Uani 1 2 d S T P . .
In2 In 0.5000 0.55107(7) 0.72632(6) 0.00635(15) Uani 1 2 d S T P . .
S1 S 0.5000 0.5236(2) 0.91697(18) 0.0069(5) Uani 1 2 d S T P . .
S2 S 0.5000 0.3027(3) 0.69225(15) 0.0066(6) Uani 1 2 d S T P . .
S3 S 1.0000 0.3013(3) 0.69470(15) 0.0074(7) Uani 1 2 d S T P . .
S4 S 0.7490(2) 0.67885(19) 0.65196(14) 0.0099(3) Uani 1 1 d . . . . .
S5 S 1.0000 0.5305(2) 0.91468(17) 0.0063(5) Uani 1 2 d S T P . .
O1 O 1.0000 0.1552(7) 0.9546(6) 0.0076(15) Uani 1 2 d S T P . .
O2 O 0.5000 0.1378(8) 0.9209(5) 0.0093(16) Uani 1 2 d S T P . .
O3 O 1.0000 -0.1252(8) 0.9745(5) 0.0081(16) Uani 1 2 d S T P . .
O4 O 0.3220(7) -0.0100(6) 1.0834(4) 0.0089(10) Uani 1 1 d . . . . .
O5 O 0.8223(8) 0.0014(6) 0.8044(4) 0.0095(10) Uani 1 1 d . . . . .
O6 O 0.5000 -0.1445(7) 0.9284(5) 0.0066(15) 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 O1 2.555(7) 2_754 ?
Sr1 O5 2.612(5) 4_755 ?
Sr1 O5 2.612(5) . ?
Sr1 O4 2.621(6) 3_654 ?
Sr1 O4 2.621(6) 2_654 ?
Sr1 O3 2.631(7) 2_754 ?
Sr1 V1 3.2265(19) . ?
Sr1 V1 3.2471(19) 2_754 ?
Sr1 S4 3.341(2) 1_545 ?
Sr1 S4 3.341(2) 4_745 ?
Sr1 S3 3.452(3) . ?
Sr1 Sr3 4.0053(11) . ?
Sr2 O6 2.539(7) . ?
Sr2 O5 2.580(6) 4_655 ?
Sr2 O5 2.580(6) . ?
Sr2 O4 2.600(5) 3_554 ?
Sr2 O4 2.600(5) 2_654 ?
Sr2 O2 2.655(7) . ?
Sr2 V2 3.198(2) 2_654 ?
Sr2 V2 3.234(2) . ?
Sr2 S2 3.270(3) . ?
Sr2 Sr4 4.0289(12) 4_655 ?
Sr2 Sr4 4.0289(12) . ?
Sr3 O3 2.500(5) 2_754 ?
Sr3 O6 2.576(5) 2_654 ?
Sr3 O4 2.830(5) 2_654 ?
Sr3 S5 2.9686(18) 2_764 ?
Sr3 S1 2.9932(19) 2_664 ?
Sr3 S2 3.0000(17) . ?
Sr3 S3 3.0284(17) . ?
Sr3 V2 3.3323(17) 2_654 ?
Sr3 V1 3.7683(18) 2_754 ?
Sr3 Sr3 3.8482(16) 4_655 ?
Sr3 Sr3 3.8649(16) 4_755 ?
Sr4 O1 2.488(5) . ?
Sr4 O2 2.489(5) . ?
Sr4 S1 2.9937(19) . ?
Sr4 S5 3.0316(19) . ?
Sr4 O5 3.095(6) . ?
Sr4 S3 3.1525(17) . ?
Sr4 S2 3.1869(17) . ?
Sr4 S4 3.3824(19) 3_565 ?
Sr4 V1 3.4090(18) . ?
Sr4 V2 3.7633(17) . ?
Sr4 In2 3.8073(9) . ?
Sr4 In1 3.8173(9) . ?
V1 O5 1.704(6) . ?
V1 O5 1.704(6) 4_755 ?
V1 O3 1.723(7) . ?
V1 O1 1.735(8) . ?
V1 Sr1 3.2470(19) 2_755 ?
V1 Sr4 3.4090(18) 4_755 ?
V1 Sr3 3.7683(18) 3 ?
V1 Sr3 3.7683(18) 2_755 ?
V2 O4 1.703(6) 4_655 ?
V2 O4 1.703(6) . ?
V2 O6 1.716(7) . ?
V2 O2 1.732(8) . ?
V2 Sr2 3.198(2) 2_655 ?
V2 Sr3 3.3323(17) 2_655 ?
V2 Sr3 3.3323(17) 3 ?
V2 Sr4 3.7632(17) 4_655 ?
In1 S3 2.462(3) . ?
In1 S5 2.463(2) . ?
In1 S4 2.4813(18) 4_755 ?
In1 S4 2.4813(18) . ?
In1 Sr4 3.8173(9) 4_755 ?
In2 S1 2.462(2) . ?
In2 S2 2.465(3) . ?
In2 S4 2.4814(18) . ?
In2 S4 2.4815(18) 4_655 ?
In2 Sr4 3.8073(9) 4_655 ?
S1 Sr3 2.9932(19) 3_565 ?
S1 Sr3 2.9932(19) 2_665 ?
S1 Sr4 2.9937(19) 4_655 ?
S2 Sr3 3.0000(17) 4_655 ?
S2 Sr4 3.1869(17) 4_655 ?
S3 Sr3 3.0284(17) 4_755 ?
S3 Sr4 3.1525(17) 4_755 ?
S4 Sr1 3.341(2) 1_565 ?
S4 Sr4 3.3823(19) 3_564 ?
S5 Sr3 2.9686(18) 2_765 ?
S5 Sr3 2.9686(18) 3_565 ?
S5 Sr4 3.0316(19) 4_755 ?
O1 Sr4 2.488(5) 4_755 ?
O1 Sr1 2.555(7) 2_755 ?
O2 Sr4 2.489(5) 4_655 ?
O3 Sr3 2.500(5) 3 ?
O3 Sr3 2.500(5) 2_755 ?
O3 Sr1 2.631(7) 2_755 ?
O4 Sr2 2.600(5) 2_655 ?
O4 Sr1 2.621(6) 2_655 ?
O4 Sr3 2.830(5) 2_655 ?
O6 Sr3 2.575(5) 2_655 ?
O6 Sr3 2.575(5) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O5 145.68(14) 2_754 4_755 ?
O1 Sr1 O5 145.68(14) 2_754 . ?
O5 Sr1 O5 63.3(2) 4_755 . ?
O1 Sr1 O4 81.88(12) 2_754 3_654 ?
O5 Sr1 O4 71.25(16) 4_755 3_654 ?
O5 Sr1 O4 132.30(17) . 3_654 ?
O1 Sr1 O4 81.88(12) 2_754 2_654 ?
O5 Sr1 O4 132.30(17) 4_755 2_654 ?
O5 Sr1 O4 71.25(16) . 2_654 ?
O4 Sr1 O4 142.8(2) 3_654 2_654 ?
O1 Sr1 O3 64.0(2) 2_754 2_754 ?
O5 Sr1 O3 123.19(18) 4_755 2_754 ?
O5 Sr1 O3 123.19(17) . 2_754 ?
O4 Sr1 O3 71.38(11) 3_654 2_754 ?
O4 Sr1 O3 71.38(11) 2_654 2_754 ?
O1 Sr1 V1 162.94(17) 2_754 . ?
O5 Sr1 V1 31.78(12) 4_755 . ?
O5 Sr1 V1 31.78(12) . . ?
O4 Sr1 V1 102.65(11) 3_654 . ?
O4 Sr1 V1 102.65(11) 2_654 . ?
O3 Sr1 V1 133.04(16) 2_754 . ?
O1 Sr1 V1 32.06(17) 2_754 2_754 ?
O5 Sr1 V1 144.05(12) 4_755 2_754 ?
O5 Sr1 V1 144.05(12) . 2_754 ?
O4 Sr1 V1 74.24(11) 3_654 2_754 ?
O4 Sr1 V1 74.24(11) 2_654 2_754 ?
O3 Sr1 V1 31.96(16) 2_754 2_754 ?
V1 Sr1 V1 165.00(3) . 2_754 ?
O1 Sr1 S4 73.32(13) 2_754 1_545 ?
O5 Sr1 S4 112.56(13) 4_755 1_545 ?
O5 Sr1 S4 77.03(14) . 1_545 ?
O4 Sr1 S4 136.63(13) 3_654 1_545 ?
O4 Sr1 S4 68.21(12) 2_654 1_545 ?
O3 Sr1 S4 124.05(12) 2_754 1_545 ?
V1 Sr1 S4 92.90(5) . 1_545 ?
V1 Sr1 S4 99.30(5) 2_754 1_545 ?
O1 Sr1 S4 73.32(13) 2_754 4_745 ?
O5 Sr1 S4 77.03(14) 4_755 4_745 ?
O5 Sr1 S4 112.56(13) . 4_745 ?
O4 Sr1 S4 68.21(12) 3_654 4_745 ?
O4 Sr1 S4 136.63(13) 2_654 4_745 ?
O3 Sr1 S4 124.05(12) 2_754 4_745 ?
V1 Sr1 S4 92.90(5) . 4_745 ?
V1 Sr1 S4 99.30(5) 2_754 4_745 ?
S4 Sr1 S4 70.82(6) 1_545 4_745 ?
O1 Sr1 S3 128.26(17) 2_754 . ?
O5 Sr1 S3 69.55(14) 4_755 . ?
O5 Sr1 S3 69.55(14) . . ?
O4 Sr1 S3 82.11(12) 3_654 . ?
O4 Sr1 S3 82.11(12) 2_654 . ?
O3 Sr1 S3 64.25(16) 2_754 . ?
V1 Sr1 S3 68.79(5) . . ?
V1 Sr1 S3 96.20(5) 2_754 . ?
S4 Sr1 S3 140.96(4) 1_545 . ?
S4 Sr1 S3 140.96(4) 4_745 . ?
O1 Sr1 Sr3 89.24(14) 2_754 . ?
O5 Sr1 Sr3 116.42(14) 4_755 . ?
O5 Sr1 Sr3 86.48(12) . . ?
O4 Sr1 Sr3 101.81(12) 3_654 . ?
O4 Sr1 Sr3 44.78(12) 2_654 . ?
O3 Sr1 Sr3 37.52(9) 2_754 . ?
V1 Sr1 Sr3 105.64(4) . . ?
V1 Sr1 Sr3 61.56(3) 2_754 . ?
S4 Sr1 Sr3 112.63(3) 1_545 . ?
S4 Sr1 Sr3 160.70(4) 4_745 . ?
S3 Sr1 Sr3 47.20(3) . . ?
O6 Sr2 O5 79.60(12) . 4_655 ?
O6 Sr2 O5 79.60(12) . . ?
O5 Sr2 O5 149.0(2) 4_655 . ?
O6 Sr2 O4 143.03(15) . 3_554 ?
O5 Sr2 O4 72.09(16) 4_655 3_554 ?
O5 Sr2 O4 135.21(16) . 3_554 ?
O6 Sr2 O4 143.03(15) . 2_654 ?
O5 Sr2 O4 135.21(16) 4_655 2_654 ?
O5 Sr2 O4 72.09(16) . 2_654 ?
O4 Sr2 O4 63.7(2) 3_554 2_654 ?
O6 Sr2 O2 64.1(2) . . ?
O5 Sr2 O2 75.14(12) 4_655 . ?
O5 Sr2 O2 75.14(12) . . ?
O4 Sr2 O2 127.45(17) 3_554 . ?
O4 Sr2 O2 127.45(18) 2_654 . ?
O6 Sr2 V2 156.00(17) . 2_654 ?
O5 Sr2 V2 104.20(11) 4_655 2_654 ?
O5 Sr2 V2 104.20(11) . 2_654 ?
O4 Sr2 V2 32.11(12) 3_554 2_654 ?
O4 Sr2 V2 32.11(12) 2_654 2_654 ?
O2 Sr2 V2 139.89(17) . 2_654 ?
O6 Sr2 V2 31.76(16) . . ?
O5 Sr2 V2 75.08(11) 4_655 . ?
O5 Sr2 V2 75.08(11) . . ?
O4 Sr2 V2 146.20(12) 3_554 . ?
O4 Sr2 V2 146.20(12) 2_654 . ?
O2 Sr2 V2 32.35(16) . . ?
V2 Sr2 V2 172.24(4) 2_654 . ?
O6 Sr2 S2 131.99(16) . . ?
O5 Sr2 S2 88.51(13) 4_655 . ?
O5 Sr2 S2 88.51(13) . . ?
O4 Sr2 S2 71.31(13) 3_554 . ?
O4 Sr2 S2 71.31(13) 2_654 . ?
O2 Sr2 S2 67.88(16) . . ?
V2 Sr2 S2 72.01(5) 2_654 . ?
V2 Sr2 S2 100.23(6) . . ?
O6 Sr2 Sr4 88.70(14) . 4_655 ?
O5 Sr2 Sr4 50.19(13) 4_655 4_655 ?
O5 Sr2 Sr4 106.60(13) . 4_655 ?
O4 Sr2 Sr4 90.98(13) 3_554 4_655 ?
O4 Sr2 Sr4 121.62(12) 2_654 4_655 ?
O2 Sr2 Sr4 37.00(10) . 4_655 ?
V2 Sr2 Sr4 112.17(4) 2_654 4_655 ?
V2 Sr2 Sr4 61.26(3) . 4_655 ?
S2 Sr2 Sr4 50.48(3) . 4_655 ?
O6 Sr2 Sr4 88.70(14) . . ?
O5 Sr2 Sr4 106.60(13) 4_655 . ?
O5 Sr2 Sr4 50.19(13) . . ?
O4 Sr2 Sr4 121.62(12) 3_554 . ?
O4 Sr2 Sr4 90.98(13) 2_654 . ?
O2 Sr2 Sr4 37.00(10) . . ?
V2 Sr2 Sr4 112.17(4) 2_654 . ?
V2 Sr2 Sr4 61.26(3) . . ?
S2 Sr2 Sr4 50.47(3) . . ?
Sr4 Sr2 Sr4 57.43(3) 4_655 . ?
O6 Sr2 Sr1 107.58(4) . . ?
O5 Sr2 Sr1 172.67(11) 4_655 . ?
O5 Sr2 Sr1 37.13(11) . . ?
O4 Sr2 Sr1 100.74(12) 3_554 . ?
O4 Sr2 Sr1 37.46(12) 2_654 . ?
O2 Sr2 Sr1 109.07(4) . . ?
V2 Sr2 Sr1 68.656(14) 2_654 . ?
V2 Sr2 Sr1 111.763(14) . . ?
S2 Sr2 Sr1 87.65(2) . . ?
Sr4 Sr2 Sr1 130.00(3) 4_655 . ?
Sr4 Sr2 Sr1 75.56(2) . . ?
O3 Sr3 O6 100.64(19) 2_754 2_654 ?
O3 Sr3 O4 69.88(19) 2_754 2_654 ?
O6 Sr3 O4 60.98(19) 2_654 2_654 ?
O3 Sr3 S5 77.70(16) 2_754 2_764 ?
O6 Sr3 S5 128.58(16) 2_654 2_764 ?
O4 Sr3 S5 147.56(12) 2_654 2_764 ?
O3 Sr3 S1 143.14(16) 2_754 2_664 ?
O6 Sr3 S1 70.82(15) 2_654 2_664 ?
O4 Sr3 S1 127.12(12) 2_654 2_664 ?
S5 Sr3 S1 80.63(4) 2_764 2_664 ?
O3 Sr3 S2 134.12(17) 2_754 . ?
O6 Sr3 S2 83.40(13) 2_654 . ?
O4 Sr3 S2 72.87(12) 2_654 . ?
S5 Sr3 S2 134.15(7) 2_764 . ?
S1 Sr3 S2 81.68(6) 2_664 . ?
O3 Sr3 S3 72.82(14) 2_754 . ?
O6 Sr3 S3 147.11(16) 2_654 . ?
O4 Sr3 S3 87.07(12) 2_654 . ?
S5 Sr3 S3 82.44(5) 2_764 . ?
S1 Sr3 S3 133.04(7) 2_664 . ?
S2 Sr3 S3 79.55(4) . . ?
O3 Sr3 V2 87.08(14) 2_754 2_654 ?
O6 Sr3 V2 30.47(16) 2_654 2_654 ?
O4 Sr3 V2 30.73(11) 2_654 2_654 ?
S5 Sr3 V2 150.77(6) 2_764 2_654 ?
S1 Sr3 V2 98.05(5) 2_664 2_654 ?
S2 Sr3 V2 73.60(5) . 2_654 ?
S3 Sr3 V2 116.89(6) . 2_654 ?
O3 Sr3 V1 21.90(13) 2_754 2_754 ?
O6 Sr3 V1 79.57(12) 2_654 2_754 ?
O4 Sr3 V1 63.79(11) 2_654 2_754 ?
S5 Sr3 V1 86.31(5) 2_764 2_754 ?
S1 Sr3 V1 128.15(5) 2_664 2_754 ?
S2 Sr3 V1 136.45(6) . 2_754 ?
S3 Sr3 V1 93.80(5) . 2_754 ?
V2 Sr3 V1 71.47(4) 2_654 2_754 ?
O3 Sr3 Sr3 140.63(13) 2_754 4_655 ?
O6 Sr3 Sr3 41.66(12) 2_654 4_655 ?
O4 Sr3 Sr3 78.76(12) 2_654 4_655 ?
S5 Sr3 Sr3 130.61(3) 2_764 4_655 ?
S1 Sr3 Sr3 50.00(3) 2_664 4_655 ?
S2 Sr3 Sr3 50.11(3) . 4_655 ?
S3 Sr3 Sr3 129.65(3) . 4_655 ?
V2 Sr3 Sr3 54.73(2) 2_654 4_655 ?
V1 Sr3 Sr3 120.851(19) 2_754 4_655 ?
O3 Sr3 Sr3 39.37(13) 2_754 4_755 ?
O6 Sr3 Sr3 138.34(12) 2_654 4_755 ?
O4 Sr3 Sr3 101.24(12) 2_654 4_755 ?
S5 Sr3 Sr3 49.39(3) 2_764 4_755 ?
S1 Sr3 Sr3 130.00(3) 2_664 4_755 ?
S2 Sr3 Sr3 129.90(3) . 4_755 ?
S3 Sr3 Sr3 50.35(3) . 4_755 ?
V2 Sr3 Sr3 125.27(2) 2_654 4_755 ?
V1 Sr3 Sr3 59.148(19) 2_754 4_755 ?
Sr3 Sr3 Sr3 180.0 4_655 4_755 ?
O3 Sr3 Sr1 39.87(16) 2_754 . ?
O6 Sr3 Sr1 97.13(14) 2_654 . ?
O4 Sr3 Sr1 40.72(12) 2_654 . ?
S5 Sr3 Sr1 110.12(4) 2_764 . ?
S1 Sr3 Sr1 167.59(4) 2_664 . ?
S2 Sr3 Sr1 94.28(5) . . ?
S3 Sr3 Sr1 56.76(5) . . ?
V2 Sr3 Sr1 69.53(3) 2_654 . ?
V1 Sr3 Sr1 49.26(3) 2_754 . ?
Sr3 Sr3 Sr1 118.848(13) 4_655 . ?
Sr3 Sr3 Sr1 61.152(13) 4_755 . ?
O1 Sr4 O2 102.6(2) . . ?
O1 Sr4 S1 149.96(17) . . ?
O2 Sr4 S1 86.30(15) . . ?
O1 Sr4 S5 83.56(14) . . ?
O2 Sr4 S5 160.15(16) . . ?
S1 Sr4 S5 79.61(5) . . ?
O1 Sr4 O5 59.06(19) . . ?
O2 Sr4 O5 68.75(19) . . ?
S1 Sr4 O5 148.11(11) . . ?
S5 Sr4 O5 128.99(12) . . ?
O1 Sr4 S3 79.10(15) . . ?
O2 Sr4 S3 128.25(16) . . ?
S1 Sr4 S3 117.88(7) . . ?
S5 Sr4 S3 71.24(6) . . ?
O5 Sr4 S3 68.74(11) . . ?
O1 Sr4 S2 138.83(17) . . ?
O2 Sr4 S2 71.07(15) . . ?
S1 Sr4 S2 71.22(6) . . ?
S5 Sr4 S2 116.51(6) . . ?
O5 Sr4 S2 81.77(11) . . ?
S3 Sr4 S2 74.94(4) . . ?
O1 Sr4 S4 73.29(16) . 3_565 ?
O2 Sr4 S4 83.37(15) . 3_565 ?
S1 Sr4 S4 79.45(6) . 3_565 ?
S5 Sr4 S4 80.37(5) . 3_565 ?
O5 Sr4 S4 115.31(10) . 3_565 ?
S3 Sr4 S4 142.21(5) . 3_565 ?
S2 Sr4 S4 141.80(5) . 3_565 ?
O1 Sr4 V1 29.24(16) . . ?
O2 Sr4 V1 86.58(14) . . ?
S1 Sr4 V1 171.63(5) . . ?
S5 Sr4 V1 106.15(4) . . ?
O5 Sr4 V1 29.88(10) . . ?
S3 Sr4 V1 70.17(6) . . ?
S2 Sr4 V1 110.47(5) . . ?
S4 Sr4 V1 95.35(4) 3_565 . ?
O1 Sr4 V2 81.59(13) . . ?
O2 Sr4 V2 22.11(14) . . ?
S1 Sr4 V2 101.19(5) . . ?
S5 Sr4 V2 150.07(5) . . ?
O5 Sr4 V2 62.05(11) . . ?
S3 Sr4 V2 130.32(6) . . ?
S2 Sr4 V2 91.42(5) . . ?
S4 Sr4 V2 70.53(4) 3_565 . ?
V1 Sr4 V2 70.75(4) . . ?
O1 Sr4 In2 159.22(14) . . ?
O2 Sr4 In2 95.54(14) . . ?
S1 Sr4 In2 40.25(5) . . ?
S5 Sr4 In2 82.72(4) . . ?
O5 Sr4 In2 120.40(10) . . ?
S3 Sr4 In2 81.75(4) . . ?
S2 Sr4 In2 40.04(5) . . ?
S4 Sr4 In2 119.39(4) 3_565 . ?
V1 Sr4 In2 145.23(4) . . ?
V2 Sr4 In2 117.40(3) . . ?
O1 Sr4 In1 98.93(13) . . ?
O2 Sr4 In1 151.99(14) . . ?
S1 Sr4 In1 83.92(4) . . ?
S5 Sr4 In1 40.13(4) . . ?
O5 Sr4 In1 108.70(10) . . ?
S3 Sr4 In1 39.96(5) . . ?
S2 Sr4 In1 80.93(4) . . ?
S4 Sr4 In1 120.25(4) 3_565 . ?
V1 Sr4 In1 104.41(3) . . ?
V2 Sr4 In1 168.99(3) . . ?
In2 Sr4 In1 60.773(14) . . ?
O5 V1 O5 107.1(4) . 4_755 ?
O5 V1 O3 113.0(2) . . ?
O5 V1 O3 113.0(2) 4_755 . ?
O5 V1 O1 109.1(2) . . ?
O5 V1 O1 109.1(2) 4_755 . ?
O3 V1 O1 105.4(4) . . ?
O5 V1 Sr1 53.83(18) . . ?
O5 V1 Sr1 53.83(18) 4_755 . ?
O3 V1 Sr1 124.5(3) . . ?
O1 V1 Sr1 130.1(3) . . ?
O5 V1 Sr1 126.29(18) . 2_755 ?
O5 V1 Sr1 126.29(18) 4_755 2_755 ?
O3 V1 Sr1 53.9(2) . 2_755 ?
O1 V1 Sr1 51.4(2) . 2_755 ?
Sr1 V1 Sr1 178.45(7) . 2_755 ?
O5 V1 Sr4 118.7(2) . 4_755 ?
O5 V1 Sr4 64.8(2) 4_755 4_755 ?
O3 V1 Sr4 126.18(18) . 4_755 ?
O1 V1 Sr4 44.47(15) . 4_755 ?
Sr1 V1 Sr4 98.13(4) . 4_755 ?
Sr1 V1 Sr4 83.14(4) 2_755 4_755 ?
O5 V1 Sr4 64.8(2) . . ?
O5 V1 Sr4 118.7(2) 4_755 . ?
O3 V1 Sr4 126.19(18) . . ?
O1 V1 Sr4 44.47(15) . . ?
Sr1 V1 Sr4 98.13(4) . . ?
Sr1 V1 Sr4 83.14(4) 2_755 . ?
Sr4 V1 Sr4 68.59(5) 4_755 . ?
O5 V1 Sr3 80.8(2) . 3 ?
O5 V1 Sr3 131.6(2) 4_755 3 ?
O3 V1 Sr3 32.76(8) . 3 ?
O1 V1 Sr3 112.9(2) . 3 ?
Sr1 V1 Sr3 109.53(5) . 3 ?
Sr1 V1 Sr3 69.17(3) 2_755 3 ?
Sr4 V1 Sr3 152.29(5) 4_755 3 ?
Sr4 V1 Sr3 107.90(3) . 3 ?
O5 V1 Sr3 131.6(2) . 2_755 ?
O5 V1 Sr3 80.75(19) 4_755 2_755 ?
O3 V1 Sr3 32.76(8) . 2_755 ?
O1 V1 Sr3 112.9(2) . 2_755 ?
Sr1 V1 Sr3 109.53(5) . 2_755 ?
Sr1 V1 Sr3 69.17(3) 2_755 2_755 ?
Sr4 V1 Sr3 107.90(3) 4_755 2_755 ?
Sr4 V1 Sr3 152.29(5) . 2_755 ?
Sr3 V1 Sr3 61.70(4) 3 2_755 ?
O4 V2 O4 107.4(4) 4_655 . ?
O4 V2 O6 107.2(2) 4_655 . ?
O4 V2 O6 107.2(2) . . ?
O4 V2 O2 114.2(2) 4_655 . ?
O4 V2 O2 114.2(2) . . ?
O6 V2 O2 106.3(3) . . ?
O4 V2 Sr2 54.24(18) 4_655 2_655 ?
O4 V2 Sr2 54.24(18) . 2_655 ?
O6 V2 Sr2 129.1(2) . 2_655 ?
O2 V2 Sr2 124.6(3) . 2_655 ?
O4 V2 Sr2 125.79(18) 4_655 . ?
O4 V2 Sr2 125.80(18) . . ?
O6 V2 Sr2 51.2(2) . . ?
O2 V2 Sr2 55.1(2) . . ?
Sr2 V2 Sr2 179.71(7) 2_655 . ?
O4 V2 Sr3 113.7(2) 4_655 2_655 ?
O4 V2 Sr3 58.11(19) . 2_655 ?
O6 V2 Sr3 49.57(16) . 2_655 ?
O2 V2 Sr3 131.13(16) . 2_655 ?
Sr2 V2 Sr3 91.38(4) 2_655 2_655 ?
Sr2 V2 Sr3 88.85(4) . 2_655 ?
O4 V2 Sr3 58.11(19) 4_655 3 ?
O4 V2 Sr3 113.7(2) . 3 ?
O6 V2 Sr3 49.57(16) . 3 ?
O2 V2 Sr3 131.13(16) . 3 ?
Sr2 V2 Sr3 91.38(4) 2_655 3 ?
Sr2 V2 Sr3 88.85(4) . 3 ?
Sr3 V2 Sr3 70.54(5) 2_655 3 ?
O4 V2 Sr4 133.5(2) 4_655 4_655 ?
O4 V2 Sr4 81.89(19) . 4_655 ?
O6 V2 Sr4 113.3(2) . 4_655 ?
O2 V2 Sr4 32.74(8) . 4_655 ?
Sr2 V2 Sr4 109.92(5) 2_655 4_655 ?
Sr2 V2 Sr4 69.84(4) . 4_655 ?
Sr3 V2 Sr4 109.69(3) 2_655 4_655 ?
Sr3 V2 Sr4 158.59(5) 3 4_655 ?
O4 V2 Sr4 81.88(19) 4_655 . ?
O4 V2 Sr4 133.5(2) . . ?
O6 V2 Sr4 113.3(2) . . ?
O2 V2 Sr4 32.74(8) . . ?
Sr2 V2 Sr4 109.92(5) 2_655 . ?
Sr2 V2 Sr4 69.84(4) . . ?
Sr3 V2 Sr4 158.59(5) 2_655 . ?
Sr3 V2 Sr4 109.69(3) 3 . ?
Sr4 V2 Sr4 61.91(4) 4_655 . ?
S3 In1 S5 94.03(7) . . ?
S3 In1 S4 116.34(6) . 4_755 ?
S5 In1 S4 114.13(6) . 4_755 ?
S3 In1 S4 116.34(6) . . ?
S5 In1 S4 114.13(5) . . ?
S4 In1 S4 102.54(8) 4_755 . ?
S3 In1 Sr4 55.32(4) . . ?
S5 In1 Sr4 52.50(4) . . ?
S4 In1 Sr4 158.73(5) 4_755 . ?
S4 In1 Sr4 98.44(4) . . ?
S3 In1 Sr4 55.32(4) . 4_755 ?
S5 In1 Sr4 52.50(4) . 4_755 ?
S4 In1 Sr4 98.44(4) 4_755 4_755 ?
S4 In1 Sr4 158.73(5) . 4_755 ?
Sr4 In1 Sr4 60.42(3) . 4_755 ?
S1 In2 S2 93.97(7) . . ?
S1 In2 S4 115.92(5) . . ?
S2 In2 S4 115.25(6) . . ?
S1 In2 S4 115.92(5) . 4_655 ?
S2 In2 S4 115.25(6) . 4_655 ?
S4 In2 S4 101.45(8) . 4_655 ?
S1 In2 Sr4 51.79(4) . . ?
S2 In2 Sr4 56.30(4) . . ?
S4 In2 Sr4 98.69(4) . . ?
S4 In2 Sr4 159.77(5) 4_655 . ?
S1 In2 Sr4 51.79(4) . 4_655 ?
S2 In2 Sr4 56.30(4) . 4_655 ?
S4 In2 Sr4 159.77(4) . 4_655 ?
S4 In2 Sr4 98.69(4) 4_655 4_655 ?
Sr4 In2 Sr4 61.12(3) . 4_655 ?
In2 S1 Sr3 110.04(7) . 3_565 ?
In2 S1 Sr3 110.04(7) . 2_665 ?
Sr3 S1 Sr3 80.01(6) 3_565 2_665 ?
In2 S1 Sr4 87.95(6) . . ?
Sr3 S1 Sr4 96.81(3) 3_565 . ?
Sr3 S1 Sr4 161.79(9) 2_665 . ?
In2 S1 Sr4 87.95(6) . 4_655 ?
Sr3 S1 Sr4 161.79(9) 3_565 4_655 ?
Sr3 S1 Sr4 96.81(3) 2_665 4_655 ?
Sr4 S1 Sr4 80.57(6) . 4_655 ?
In2 S2 Sr3 102.19(7) . . ?
In2 S2 Sr3 102.19(7) . 4_655 ?
Sr3 S2 Sr3 79.79(6) . 4_655 ?
In2 S2 Sr4 83.66(6) . . ?
Sr3 S2 Sr4 102.36(3) . . ?
Sr3 S2 Sr4 173.29(10) 4_655 . ?
In2 S2 Sr4 83.66(6) . 4_655 ?
Sr3 S2 Sr4 173.29(10) . 4_655 ?
Sr3 S2 Sr4 102.36(3) 4_655 4_655 ?
Sr4 S2 Sr4 74.80(5) . 4_655 ?
In2 S2 Sr2 155.81(8) . . ?
Sr3 S2 Sr2 96.29(6) . . ?
Sr3 S2 Sr2 96.29(6) 4_655 . ?
Sr4 S2 Sr2 77.20(5) . . ?
Sr4 S2 Sr2 77.20(5) 4_655 . ?
In1 S3 Sr3 100.70(7) . . ?
In1 S3 Sr3 100.70(7) . 4_755 ?
Sr3 S3 Sr3 79.30(5) . 4_755 ?
In1 S3 Sr4 84.72(6) . . ?
Sr3 S3 Sr4 102.52(3) . . ?
Sr3 S3 Sr4 173.93(10) 4_755 . ?
In1 S3 Sr4 84.72(6) . 4_755 ?
Sr3 S3 Sr4 173.93(10) . 4_755 ?
Sr3 S3 Sr4 102.52(3) 4_755 4_755 ?
Sr4 S3 Sr4 75.08(5) . 4_755 ?
In1 S3 Sr1 175.68(8) . . ?
Sr3 S3 Sr1 76.04(5) . . ?
Sr3 S3 Sr1 76.04(5) 4_755 . ?
Sr4 S3 Sr1 98.69(6) . . ?
Sr4 S3 Sr1 98.69(6) 4_755 . ?
In1 S4 In2 102.00(7) . . ?
In1 S4 Sr1 89.01(5) . 1_565 ?
In2 S4 Sr1 151.97(8) . 1_565 ?
In1 S4 Sr4 113.99(7) . 3_564 ?
In2 S4 Sr4 115.35(6) . 3_564 ?
Sr1 S4 Sr4 82.17(5) 1_565 3_564 ?
In1 S5 Sr3 112.16(7) . 2_765 ?
In1 S5 Sr3 112.16(7) . 3_565 ?
Sr3 S5 Sr3 81.23(6) 2_765 3_565 ?
In1 S5 Sr4 87.38(6) . . ?
Sr3 S5 Sr4 159.79(9) 2_765 . ?
Sr3 S5 Sr4 96.52(3) 3_565 . ?
In1 S5 Sr4 87.38(6) . 4_755 ?
Sr3 S5 Sr4 96.52(3) 2_765 4_755 ?
Sr3 S5 Sr4 159.79(9) 3_565 4_755 ?
Sr4 S5 Sr4 78.63(6) . 4_755 ?
V1 O1 Sr4 106.3(2) . 4_755 ?
V1 O1 Sr4 106.3(2) . . ?
Sr4 O1 Sr4 101.1(3) 4_755 . ?
V1 O1 Sr1 96.5(3) . 2_755 ?
Sr4 O1 Sr1 122.34(17) 4_755 2_755 ?
Sr4 O1 Sr1 122.34(17) . 2_755 ?
V2 O2 Sr4 125.15(16) . 4_655 ?
V2 O2 Sr4 125.15(16) . . ?
Sr4 O2 Sr4 102.1(3) 4_655 . ?
V2 O2 Sr2 92.6(3) . . ?
Sr4 O2 Sr2 103.07(18) 4_655 . ?
Sr4 O2 Sr2 103.07(18) . . ?
V1 O3 Sr3 125.34(16) . 3 ?
V1 O3 Sr3 125.34(16) . 2_755 ?
Sr3 O3 Sr3 101.3(3) 3 2_755 ?
V1 O3 Sr1 94.1(3) . 2_755 ?
Sr3 O3 Sr1 102.61(18) 3 2_755 ?
Sr3 O3 Sr1 102.61(18) 2_755 2_755 ?
V2 O4 Sr2 93.7(2) . 2_655 ?
V2 O4 Sr1 154.3(3) . 2_655 ?
Sr2 O4 Sr1 105.42(17) 2_655 2_655 ?
V2 O4 Sr3 91.2(2) . 2_655 ?
Sr2 O4 Sr3 118.7(2) 2_655 2_655 ?
Sr1 O4 Sr3 94.50(18) 2_655 2_655 ?
V1 O5 Sr2 157.9(3) . . ?
V1 O5 Sr1 94.4(2) . . ?
Sr2 O5 Sr1 106.27(18) . . ?
V1 O5 Sr4 85.3(2) . . ?
Sr2 O5 Sr4 89.99(17) . . ?
Sr1 O5 Sr4 122.7(2) . . ?
V2 O6 Sr2 97.1(3) . . ?
V2 O6 Sr3 100.0(2) . 2_655 ?
Sr2 O6 Sr3 128.00(15) . 2_655 ?
V2 O6 Sr3 100.0(2) . 3 ?
Sr2 O6 Sr3 128.00(15) . 3 ?
Sr3 O6 Sr3 96.7(2) 2_655 3 ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.232

####################################################################### 
# 
# 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_4253
_database_code_depnum_ccdc_archive 'CCDC 2174298'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-20 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            'In O4 Se3 Sr3 V'
_chemical_formula_weight         729.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

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

_cell_length_a                   7.8735(2)
_cell_length_b                   10.0396(3)
_cell_length_c                   12.9670(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1025.00(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    5592
_cell_measurement_theta_min      3.1540
_cell_measurement_theta_max      30.6330

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.727
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    29.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12141
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         30.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2745
_reflns_number_gt                2482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.908
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.169(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2745
_refine_ls_number_parameters     131
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
In1 In 1.0000 -0.04785(8) 0.58998(7) 0.00696(18) Uani 1 2 d S T P . .
In2 In 0.5000 -0.04895(9) 0.59424(7) 0.00778(19) Uani 1 2 d S T P . .
Sr1 Sr 0.25093(12) 0.21757(9) 0.42727(8) 0.00747(18) Uani 1 1 d . . . . .
Sr2 Sr 0.5000 0.46495(11) 0.18672(11) 0.0066(2) Uani 1 2 d S T P . .
Sr3 Sr 0.0000 0.52299(13) 0.56645(10) 0.0074(3) Uani 1 2 d S T P . .
Sr4 Sr 0.24938(10) 0.76925(9) 0.31342(8) 0.00682(18) Uani 1 1 d . . . . .
Se1 Se 1.0000 0.20313(14) 0.62853(8) 0.0066(3) Uani 1 2 d S T P . .
Se2 Se 0.5000 -0.02401(12) 0.39750(10) 0.0075(2) Uani 1 2 d S T P . .
Se3 Se 1.0000 -0.01821(12) 0.39424(10) 0.0072(2) Uani 1 2 d S T P . .
Se4 Se 0.75205(9) -0.18873(10) 0.66381(9) 0.0093(2) Uani 1 1 d . . . . .
Se5 Se 0.5000 0.20435(14) 0.62589(8) 0.0067(3) Uani 1 2 d S T P . .
V1 V 1.0000 0.5015(2) 0.3152(2) 0.0045(4) Uani 1 2 d S T P . .
V2 V 0.5000 0.4945(3) 0.43817(19) 0.0043(4) Uani 1 2 d S T P . .
O1 O 0.5000 0.6226(10) 0.3482(7) 0.0097(19) Uani 1 2 d S T P . .
O2 O 0.8252(9) 0.5096(7) 0.2382(5) 0.0086(12) Uani 1 1 d . . . . .
O3 O 0.5000 0.3512(8) 0.3637(7) 0.0062(17) Uani 1 2 d S T P . .
O4 O 0.6762(9) 0.4952(7) 0.5147(5) 0.0099(12) Uani 1 1 d . . . . .
O5 O 1.0000 0.3675(9) 0.3987(7) 0.0070(18) Uani 1 2 d S T P . .
O6 O 1.0000 0.6414(9) 0.3926(7) 0.0089(19) 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
In1 Se3 2.5556(16) . ?
In1 Se1 2.5688(17) . ?
In1 Se4 2.5939(11) . ?
In1 Se4 2.5940(11) 4_755 ?
In1 Sr1 3.9313(12) 1_655 ?
In1 Sr1 3.9313(12) 4_655 ?
In2 Se2 2.5634(16) . ?
In2 Se5 2.5759(17) . ?
In2 Se4 2.5926(11) . ?
In2 Se4 2.5926(11) 4_655 ?
In2 Sr1 3.9614(12) 4_655 ?
In2 Sr1 3.9614(12) . ?
Sr1 O5 2.511(6) 1_455 ?
Sr1 O3 2.515(6) . ?
Sr1 O4 3.063(7) 4_655 ?
Sr1 Se3 3.1129(13) 1_455 ?
Sr1 Se2 3.1427(13) . ?
Sr1 Se5 3.2398(13) . ?
Sr1 Se1 3.2764(13) 1_455 ?
Sr1 V2 3.405(2) . ?
Sr1 Se4 3.4287(16) 2_654 ?
Sr1 V1 3.760(2) 1_455 ?
Sr1 Sr1 3.9221(19) 4_655 ?
Sr1 In1 3.9313(12) 1_455 ?
Sr2 O3 2.563(10) . ?
Sr2 O1 2.625(9) . ?
Sr2 O4 2.658(7) 2_664 ?
Sr2 O4 2.658(7) 3_564 ?
Sr2 O2 2.683(7) . ?
Sr2 O2 2.683(7) 4_655 ?
Sr2 V2 3.249(3) 2_664 ?
Sr2 V2 3.274(3) . ?
Sr2 Se5 3.4125(19) 2_664 ?
Sr2 Se4 3.4229(13) 2_654 ?
Sr2 Se4 3.4229(13) 3_554 ?
Sr2 Sr4 3.9908(13) . ?
Sr3 O6 2.549(9) 1_455 ?
Sr3 O2 2.638(7) 2_665 ?
Sr3 O2 2.638(7) 3_465 ?
Sr3 O4 2.651(7) 1_455 ?
Sr3 O4 2.651(7) 4_655 ?
Sr3 O5 2.678(9) 1_455 ?
Sr3 V1 3.235(3) 2_665 ?
Sr3 V1 3.265(3) 1_455 ?
Sr3 Se1 3.311(2) 1_455 ?
Sr3 Se4 3.7123(15) 4_665 ?
Sr3 Se4 3.7123(15) 1_465 ?
Sr3 Sr1 4.0697(15) 4 ?
Sr4 O1 2.503(6) . ?
Sr4 O6 2.561(6) 1_455 ?
Sr4 O2 2.845(7) 4_655 ?
Sr4 Se2 3.0645(13) 1_565 ?
Sr4 Se3 3.0833(12) 1_465 ?
Sr4 Se1 3.1113(13) 2_664 ?
Sr4 Se5 3.1429(13) 2_664 ?
Sr4 V1 3.329(2) 1_455 ?
Sr4 V2 3.758(2) . ?
Sr4 Sr4 3.9269(16) 4 ?
Sr4 Sr4 3.9466(16) 4_655 ?
Se1 Sr4 3.1113(13) 3_665 ?
Se1 Sr4 3.1113(13) 2_665 ?
Se1 Sr1 3.2764(13) 4_655 ?
Se1 Sr1 3.2764(13) 1_655 ?
Se1 Sr3 3.311(2) 1_655 ?
Se2 Sr4 3.0644(13) 1_545 ?
Se2 Sr4 3.0644(13) 4_645 ?
Se2 Sr1 3.1427(14) 4_655 ?
Se3 Sr4 3.0832(13) 4_645 ?
Se3 Sr4 3.0832(12) 1_645 ?
Se3 Sr1 3.1129(13) 1_655 ?
Se3 Sr1 3.1129(13) 4_655 ?
Se4 Sr2 3.4229(13) 2_655 ?
Se4 Sr1 3.4287(16) 2_655 ?
Se4 Sr3 3.7123(15) 1_645 ?
Se5 Sr4 3.1429(13) 2_665 ?
Se5 Sr4 3.1429(13) 3_565 ?
Se5 Sr1 3.2397(13) 4_655 ?
Se5 Sr2 3.4125(19) 2_665 ?
V1 O2 1.703(7) 4_755 ?
V1 O2 1.703(7) . ?
V1 O6 1.726(10) . ?
V1 O5 1.726(9) . ?
V1 Sr3 3.235(3) 2_664 ?
V1 Sr3 3.265(3) 1_655 ?
V1 Sr4 3.329(2) 1_655 ?
V1 Sr4 3.329(2) 4_655 ?
V1 Sr1 3.760(2) 4_655 ?
V1 Sr1 3.760(2) 1_655 ?
V2 O4 1.706(7) 4_655 ?
V2 O4 1.706(7) . ?
V2 O3 1.733(9) . ?
V2 O1 1.736(10) . ?
V2 Sr2 3.249(3) 2_665 ?
V2 Sr1 3.405(2) 4_655 ?
V2 Sr4 3.758(2) 4_655 ?
O1 Sr4 2.503(6) 4_655 ?
O2 Sr3 2.638(7) 2_664 ?
O2 Sr4 2.845(7) 4_655 ?
O3 Sr1 2.515(6) 4_655 ?
O4 Sr3 2.651(7) 1_655 ?
O4 Sr2 2.658(7) 2_665 ?
O4 Sr1 3.063(7) 4_655 ?
O5 Sr1 2.511(6) 4_655 ?
O5 Sr1 2.511(6) 1_655 ?
O5 Sr3 2.678(9) 1_655 ?
O6 Sr3 2.549(9) 1_655 ?
O6 Sr4 2.561(6) 1_655 ?
O6 Sr4 2.561(6) 4_655 ?

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
Se3 In1 Se1 94.54(5) . . ?
Se3 In1 Se4 115.47(4) . . ?
Se1 In1 Se4 117.59(4) . . ?
Se3 In1 Se4 115.47(4) . 4_755 ?
Se1 In1 Se4 117.58(4) . 4_755 ?
Se4 In1 Se4 97.64(5) . 4_755 ?
Se3 In1 Sr1 52.27(3) . 1_655 ?
Se1 In1 Sr1 55.92(3) . 1_655 ?
Se4 In1 Sr1 161.07(3) . 1_655 ?
Se4 In1 Sr1 100.92(3) 4_755 1_655 ?
Se3 In1 Sr1 52.27(3) . 4_655 ?
Se1 In1 Sr1 55.92(3) . 4_655 ?
Se4 In1 Sr1 100.92(3) . 4_655 ?
Se4 In1 Sr1 161.07(3) 4_755 4_655 ?
Sr1 In1 Sr1 60.34(3) 1_655 4_655 ?
Se2 In2 Se5 93.56(5) . . ?
Se2 In2 Se4 113.53(4) . . ?
Se5 In2 Se4 118.62(4) . . ?
Se2 In2 Se4 113.53(4) . 4_655 ?
Se5 In2 Se4 118.62(3) . 4_655 ?
Se4 In2 Se4 99.89(5) . 4_655 ?
Se2 In2 Sr1 52.42(3) . 4_655 ?
Se5 In2 Sr1 54.57(3) . 4_655 ?
Se4 In2 Sr1 100.19(3) . 4_655 ?
Se4 In2 Sr1 159.18(3) 4_655 4_655 ?
Se2 In2 Sr1 52.42(3) . . ?
Se5 In2 Sr1 54.57(3) . . ?
Se4 In2 Sr1 159.18(3) . . ?
Se4 In2 Sr1 100.19(3) 4_655 . ?
Sr1 In2 Sr1 59.34(3) 4_655 . ?
O5 Sr1 O3 104.2(2) 1_455 . ?
O5 Sr1 O4 69.9(2) 1_455 4_655 ?
O3 Sr1 O4 59.3(2) . 4_655 ?
O5 Sr1 Se3 86.34(17) 1_455 1_455 ?
O3 Sr1 Se3 148.8(2) . 1_455 ?
O4 Sr1 Se3 149.51(13) 4_655 1_455 ?
O5 Sr1 Se2 159.3(2) 1_455 . ?
O3 Sr1 Se2 83.39(17) . . ?
O4 Sr1 Se2 129.11(14) 4_655 . ?
Se3 Sr1 Se2 78.01(3) 1_455 . ?
O5 Sr1 Se5 128.2(2) 1_455 . ?
O3 Sr1 Se5 79.1(2) . . ?
O4 Sr1 Se5 68.27(14) 4_655 . ?
Se3 Sr1 Se5 117.54(4) 1_455 . ?
Se2 Sr1 Se5 71.84(4) . . ?
O5 Sr1 Se1 70.71(19) 1_455 1_455 ?
O3 Sr1 Se1 139.0(2) . 1_455 ?
O4 Sr1 Se1 81.87(13) 4_655 1_455 ?
Se3 Sr1 Se1 72.14(4) 1_455 1_455 ?
Se2 Sr1 Se1 116.10(4) . 1_455 ?
Se5 Sr1 Se1 74.34(3) . 1_455 ?
O5 Sr1 V2 88.27(16) 1_455 . ?
O3 Sr1 V2 29.4(2) . . ?
O4 Sr1 V2 29.98(13) 4_655 . ?
Se3 Sr1 V2 172.79(5) 1_455 . ?
Se2 Sr1 V2 106.01(4) . . ?
Se5 Sr1 V2 69.63(5) . . ?
Se1 Sr1 V2 110.51(5) 1_455 . ?
O5 Sr1 Se4 84.2(2) 1_455 2_654 ?
O3 Sr1 Se4 74.0(2) . 2_654 ?
O4 Sr1 Se4 116.54(13) 4_655 2_654 ?
Se3 Sr1 Se4 78.13(4) 1_455 2_654 ?
Se2 Sr1 Se4 79.44(4) . 2_654 ?
Se5 Sr1 Se4 142.44(3) . 2_654 ?
Se1 Sr1 Se4 141.79(3) 1_455 2_654 ?
V2 Sr1 Se4 96.56(5) . 2_654 ?
O5 Sr1 V1 22.37(18) 1_455 1_455 ?
O3 Sr1 V1 83.03(16) . 1_455 ?
O4 Sr1 V1 63.35(14) 4_655 1_455 ?
Se3 Sr1 V1 100.94(4) 1_455 1_455 ?
Se2 Sr1 V1 149.93(6) . 1_455 ?
Se5 Sr1 V1 131.01(5) . 1_455 ?
Se1 Sr1 V1 91.40(4) 1_455 1_455 ?
V2 Sr1 V1 72.53(5) . 1_455 ?
Se4 Sr1 V1 71.06(5) 2_654 1_455 ?
O5 Sr1 Sr1 141.88(16) 1_455 4_655 ?
O3 Sr1 Sr1 38.77(16) . 4_655 ?
O4 Sr1 Sr1 79.21(13) 4_655 4_655 ?
Se3 Sr1 Sr1 129.40(2) 1_455 4_655 ?
Se2 Sr1 Sr1 51.39(2) . 4_655 ?
Se5 Sr1 Sr1 52.75(2) . 4_655 ?
Se1 Sr1 Sr1 127.09(2) 1_455 4_655 ?
V2 Sr1 Sr1 54.84(3) . 4_655 ?
Se4 Sr1 Sr1 90.392(19) 2_654 4_655 ?
V1 Sr1 Sr1 121.70(2) 1_455 4_655 ?
O5 Sr1 In1 95.17(17) 1_455 1_455 ?
O3 Sr1 In1 158.34(17) . 1_455 ?
O4 Sr1 In1 120.82(13) 4_655 1_455 ?
Se3 Sr1 In1 40.49(3) 1_455 1_455 ?
Se2 Sr1 In1 81.75(3) . 1_455 ?
Se5 Sr1 In1 81.36(3) . 1_455 ?
Se1 Sr1 In1 40.49(3) 1_455 1_455 ?
V2 Sr1 In1 145.14(5) . 1_455 ?
Se4 Sr1 In1 118.30(3) 2_654 1_455 ?
V1 Sr1 In1 117.20(3) 1_455 1_455 ?
Sr1 Sr1 In1 120.169(15) 4_655 1_455 ?
O3 Sr2 O1 63.5(3) . . ?
O3 Sr2 O4 144.95(17) . 2_664 ?
O1 Sr2 O4 125.4(2) . 2_664 ?
O3 Sr2 O4 144.95(17) . 3_564 ?
O1 Sr2 O4 125.4(2) . 3_564 ?
O4 Sr2 O4 62.9(3) 2_664 3_564 ?
O3 Sr2 O2 81.47(15) . . ?
O1 Sr2 O2 72.59(14) . . ?
O4 Sr2 O2 133.0(2) 2_664 . ?
O4 Sr2 O2 71.67(19) 3_564 . ?
O3 Sr2 O2 81.48(15) . 4_655 ?
O1 Sr2 O2 72.59(14) . 4_655 ?
O4 Sr2 O2 71.67(19) 2_664 4_655 ?
O4 Sr2 O2 133.0(2) 3_564 4_655 ?
O2 Sr2 O2 145.1(3) . 4_655 ?
O3 Sr2 V2 160.7(2) . 2_664 ?
O1 Sr2 V2 135.7(2) . 2_664 ?
O4 Sr2 V2 31.60(14) 2_664 2_664 ?
O4 Sr2 V2 31.60(15) 3_564 2_664 ?
O2 Sr2 V2 103.05(14) . 2_664 ?
O2 Sr2 V2 103.05(14) 4_655 2_664 ?
O3 Sr2 V2 31.7(2) . . ?
O1 Sr2 V2 31.9(2) . . ?
O4 Sr2 V2 145.33(14) 2_664 . ?
O4 Sr2 V2 145.33(14) 3_564 . ?
O2 Sr2 V2 74.76(14) . . ?
O2 Sr2 V2 74.76(14) 4_655 . ?
V2 Sr2 V2 167.60(4) 2_664 . ?
O3 Sr2 Se5 129.83(19) . 2_664 ?
O1 Sr2 Se5 66.3(2) . 2_664 ?
O4 Sr2 Se5 70.09(16) 2_664 2_664 ?
O4 Sr2 Se5 70.09(16) 3_564 2_664 ?
O2 Sr2 Se5 83.97(14) . 2_664 ?
O2 Sr2 Se5 83.97(14) 4_655 2_664 ?
V2 Sr2 Se5 69.44(5) 2_664 2_664 ?
V2 Sr2 Se5 98.17(6) . 2_664 ?
O3 Sr2 Se4 73.54(15) . 2_654 ?
O1 Sr2 Se4 123.90(16) . 2_654 ?
O4 Sr2 Se4 75.31(16) 2_664 2_654 ?
O4 Sr2 Se4 110.60(15) 3_564 2_654 ?
O2 Sr2 Se4 135.24(15) . 2_654 ?
O2 Sr2 Se4 66.66(14) 4_655 2_654 ?
V2 Sr2 Se4 90.88(5) 2_664 2_654 ?
V2 Sr2 Se4 99.20(5) . 2_654 ?
Se5 Sr2 Se4 140.19(3) 2_664 2_654 ?
O3 Sr2 Se4 73.54(15) . 3_554 ?
O1 Sr2 Se4 123.90(16) . 3_554 ?
O4 Sr2 Se4 110.60(15) 2_664 3_554 ?
O4 Sr2 Se4 75.31(16) 3_564 3_554 ?
O2 Sr2 Se4 66.66(14) . 3_554 ?
O2 Sr2 Se4 135.24(15) 4_655 3_554 ?
V2 Sr2 Se4 90.88(5) 2_664 3_554 ?
V2 Sr2 Se4 99.20(5) . 3_554 ?
Se5 Sr2 Se4 140.19(3) 2_664 3_554 ?
Se4 Sr2 Se4 70.87(3) 2_654 3_554 ?
O3 Sr2 Sr4 88.43(17) . . ?
O1 Sr2 Sr4 37.81(13) . . ?
O4 Sr2 Sr4 88.41(15) 2_664 . ?
O4 Sr2 Sr4 119.24(16) 3_564 . ?
O2 Sr2 Sr4 103.97(15) . . ?
O2 Sr2 Sr4 45.41(14) 4_655 . ?
V2 Sr2 Sr4 108.21(5) 2_664 . ?
V2 Sr2 Sr4 61.36(4) . . ?
Se5 Sr2 Sr4 49.49(2) 2_664 . ?
Se4 Sr2 Sr4 111.67(2) 2_654 . ?
Se4 Sr2 Sr4 160.49(5) 3_554 . ?
O6 Sr3 O2 143.55(18) 1_455 2_665 ?
O6 Sr3 O2 143.55(18) 1_455 3_465 ?
O2 Sr3 O2 62.9(3) 2_665 3_465 ?
O6 Sr3 O4 79.92(16) 1_455 1_455 ?
O2 Sr3 O4 134.6(2) 2_665 1_455 ?
O2 Sr3 O4 72.5(2) 3_465 1_455 ?
O6 Sr3 O4 79.92(16) 1_455 4_655 ?
O2 Sr3 O4 72.5(2) 2_665 4_655 ?
O2 Sr3 O4 134.6(2) 3_465 4_655 ?
O4 Sr3 O4 148.2(3) 1_455 4_655 ?
O6 Sr3 O5 63.5(3) 1_455 1_455 ?
O2 Sr3 O5 127.8(2) 2_665 1_455 ?
O2 Sr3 O5 127.8(2) 3_465 1_455 ?
O4 Sr3 O5 74.50(15) 1_455 1_455 ?
O4 Sr3 O5 74.50(15) 4_655 1_455 ?
O6 Sr3 V1 156.5(2) 1_455 2_665 ?
O2 Sr3 V1 31.68(15) 2_665 2_665 ?
O2 Sr3 V1 31.68(15) 3_465 2_665 ?
O4 Sr3 V1 104.16(15) 1_455 2_665 ?
O4 Sr3 V1 104.16(15) 4_655 2_665 ?
O5 Sr3 V1 140.0(2) 1_455 2_665 ?
O6 Sr3 V1 31.6(2) 1_455 1_455 ?
O2 Sr3 V1 146.51(15) 2_665 1_455 ?
O2 Sr3 V1 146.51(15) 3_465 1_455 ?
O4 Sr3 V1 74.95(15) 1_455 1_455 ?
O4 Sr3 V1 74.95(15) 4_655 1_455 ?
O5 Sr3 V1 31.9(2) 1_455 1_455 ?
V1 Sr3 V1 171.85(5) 2_665 1_455 ?
O6 Sr3 Se1 131.9(2) 1_455 1_455 ?
O2 Sr3 Se1 71.00(15) 2_665 1_455 ?
O2 Sr3 Se1 71.00(15) 3_465 1_455 ?
O4 Sr3 Se1 87.68(15) 1_455 1_455 ?
O4 Sr3 Se1 87.68(15) 4_655 1_455 ?
O5 Sr3 Se1 68.41(19) 1_455 1_455 ?
V1 Sr3 Se1 71.57(6) 2_665 1_455 ?
V1 Sr3 Se1 100.28(6) 1_455 1_455 ?
O6 Sr3 Se4 86.40(18) 1_455 4_665 ?
O2 Sr3 Se4 62.31(15) 2_665 4_665 ?
O2 Sr3 Se4 94.82(15) 3_465 4_665 ?
O4 Sr3 Se4 132.37(16) 1_455 4_665 ?
O4 Sr3 Se4 70.28(15) 4_655 4_665 ?
O5 Sr3 Se4 136.96(13) 1_455 4_665 ?
V1 Sr3 Se4 73.75(5) 2_665 4_665 ?
V1 Sr3 Se4 113.01(5) 1_455 4_665 ?
Se1 Sr3 Se4 132.34(4) 1_455 4_665 ?
O6 Sr3 Se4 86.40(18) 1_455 1_465 ?
O2 Sr3 Se4 94.82(15) 2_665 1_465 ?
O2 Sr3 Se4 62.31(15) 3_465 1_465 ?
O4 Sr3 Se4 70.28(15) 1_455 1_465 ?
O4 Sr3 Se4 132.37(16) 4_655 1_465 ?
O5 Sr3 Se4 136.96(13) 1_455 1_465 ?
V1 Sr3 Se4 73.75(5) 2_665 1_465 ?
V1 Sr3 Se4 113.01(5) 1_455 1_465 ?
Se1 Sr3 Se4 132.34(4) 1_455 1_465 ?
Se4 Sr3 Se4 63.46(3) 4_665 1_465 ?
O6 Sr3 Sr1 87.66(18) 1_455 4 ?
O2 Sr3 Sr1 122.29(15) 2_665 4 ?
O2 Sr3 Sr1 91.58(15) 3_465 4 ?
O4 Sr3 Sr1 48.81(15) 1_455 4 ?
O4 Sr3 Sr1 105.97(15) 4_655 4 ?
O5 Sr3 Sr1 36.91(11) 1_455 4 ?
V1 Sr3 Sr1 112.64(5) 2_665 4 ?
V1 Sr3 Sr1 60.51(4) 1_455 4 ?
Se1 Sr3 Sr1 51.46(3) 1_455 4 ?
Se4 Sr3 Sr1 173.46(5) 4_665 4 ?
Se4 Sr3 Sr1 118.87(2) 1_465 4 ?
O1 Sr4 O6 103.7(3) . 1_455 ?
O1 Sr4 O2 71.7(2) . 4_655 ?
O6 Sr4 O2 61.3(2) 1_455 4_655 ?
O1 Sr4 Se2 80.01(19) . 1_565 ?
O6 Sr4 Se2 133.7(2) 1_455 1_565 ?
O2 Sr4 Se2 151.11(14) 4_655 1_565 ?
O1 Sr4 Se3 148.0(2) . 1_465 ?
O6 Sr4 Se3 73.88(19) 1_455 1_465 ?
O2 Sr4 Se3 128.27(14) 4_655 1_465 ?
Se2 Sr4 Se3 79.65(3) 1_565 1_465 ?
O1 Sr4 Se1 133.5(2) . 2_664 ?
O6 Sr4 Se1 82.51(17) 1_455 2_664 ?
O2 Sr4 Se1 71.77(14) 4_655 2_664 ?
Se2 Sr4 Se1 128.33(5) 1_565 2_664 ?
Se3 Sr4 Se1 78.37(4) 1_465 2_664 ?
O1 Sr4 Se5 72.2(2) . 2_664 ?
O6 Sr4 Se5 146.5(2) 1_455 2_664 ?
O2 Sr4 Se5 86.64(14) 4_655 2_664 ?
Se2 Sr4 Se5 79.27(4) 1_565 2_664 ?
Se3 Sr4 Se5 127.19(5) 1_465 2_664 ?
Se1 Sr4 Se5 78.02(3) 2_664 2_664 ?
O1 Sr4 V1 89.36(18) . 1_455 ?
O6 Sr4 V1 30.7(2) 1_455 1_455 ?
O2 Sr4 V1 30.76(14) 4_655 1_455 ?
Se2 Sr4 V1 157.55(6) 1_565 1_455 ?
Se3 Sr4 V1 100.42(4) 1_465 1_455 ?
Se1 Sr4 V1 72.86(5) 2_664 1_455 ?
Se5 Sr4 V1 116.35(5) 2_664 1_455 ?
O1 Sr4 V2 22.57(19) . . ?
O6 Sr4 V2 82.08(16) 1_455 . ?
O2 Sr4 V2 65.37(14) 4_655 . ?
Se2 Sr4 V2 90.34(4) 1_565 . ?
Se3 Sr4 V2 134.12(5) 1_465 . ?
Se1 Sr4 V2 136.77(5) 2_664 . ?
Se5 Sr4 V2 93.74(4) 2_664 . ?
V1 Sr4 V2 73.37(5) 1_455 . ?
O1 Sr4 Sr4 142.04(18) . 4 ?
O6 Sr4 Sr4 39.93(16) 1_455 4 ?
O2 Sr4 Sr4 78.09(14) 4_655 4 ?
Se2 Sr4 Sr4 130.08(2) 1_565 4 ?
Se3 Sr4 Sr4 50.45(2) 1_465 4 ?
Se1 Sr4 Sr4 50.87(2) 2_664 4 ?
Se5 Sr4 Sr4 128.89(2) 2_664 4 ?
V1 Sr4 Sr4 53.86(3) 1_455 4 ?
V2 Sr4 Sr4 121.68(2) . 4 ?
O1 Sr4 Sr4 37.96(18) . 4_655 ?
O6 Sr4 Sr4 140.07(16) 1_455 4_655 ?
O2 Sr4 Sr4 101.91(14) 4_655 4_655 ?
Se2 Sr4 Sr4 49.92(2) 1_565 4_655 ?
Se3 Sr4 Sr4 129.55(2) 1_465 4_655 ?
Se1 Sr4 Sr4 129.13(2) 2_664 4_655 ?
Se5 Sr4 Sr4 51.11(2) 2_664 4_655 ?
V1 Sr4 Sr4 126.14(3) 1_455 4_655 ?
V2 Sr4 Sr4 58.32(2) . 4_655 ?
Sr4 Sr4 Sr4 180.00(5) 4 4_655 ?
O1 Sr4 Sr2 40.0(2) . . ?
O6 Sr4 Sr2 99.23(19) 1_455 . ?
O2 Sr4 Sr2 42.21(14) 4_655 . ?
Se2 Sr4 Sr2 110.28(3) 1_565 . ?
Se3 Sr4 Sr2 169.93(3) 1_465 . ?
Se1 Sr4 Sr2 93.61(4) 2_664 . ?
Se5 Sr4 Sr2 55.64(3) 2_664 . ?
V1 Sr4 Sr2 71.12(3) 1_455 . ?
V2 Sr4 Sr2 49.88(4) . . ?
Sr4 Sr4 Sr2 119.635(14) 4 . ?
Sr4 Sr4 Sr2 60.366(14) 4_655 . ?
In1 Se1 Sr4 103.73(4) . 3_665 ?
In1 Se1 Sr4 103.73(4) . 2_665 ?
Sr4 Se1 Sr4 78.26(4) 3_665 2_665 ?
In1 Se1 Sr1 83.59(4) . 4_655 ?
Sr4 Se1 Sr1 172.04(6) 3_665 4_655 ?
Sr4 Se1 Sr1 103.25(3) 2_665 4_655 ?
In1 Se1 Sr1 83.59(4) . 1_655 ?
Sr4 Se1 Sr1 103.25(3) 3_665 1_655 ?
Sr4 Se1 Sr1 172.04(6) 2_665 1_655 ?
Sr1 Se1 Sr1 74.17(4) 4_655 1_655 ?
In1 Se1 Sr3 154.71(5) . 1_655 ?
Sr4 Se1 Sr3 95.79(4) 3_665 1_655 ?
Sr4 Se1 Sr3 95.79(4) 2_665 1_655 ?
Sr1 Se1 Sr3 76.31(4) 4_655 1_655 ?
Sr1 Se1 Sr3 76.31(4) 1_655 1_655 ?
In2 Se2 Sr4 106.73(4) . 1_545 ?
In2 Se2 Sr4 106.73(4) . 4_645 ?
Sr4 Se2 Sr4 80.17(4) 1_545 4_645 ?
In2 Se2 Sr1 87.31(4) . . ?
Sr4 Se2 Sr1 99.47(3) 1_545 . ?
Sr4 Se2 Sr1 165.52(6) 4_645 . ?
In2 Se2 Sr1 87.31(4) . 4_655 ?
Sr4 Se2 Sr1 165.52(6) 1_545 4_655 ?
Sr4 Se2 Sr1 99.47(3) 4_645 4_655 ?
Sr1 Se2 Sr1 77.22(4) . 4_655 ?
In1 Se3 Sr4 104.89(4) . 4_645 ?
In1 Se3 Sr4 104.89(4) . 1_645 ?
Sr4 Se3 Sr4 79.11(4) 4_645 1_645 ?
In1 Se3 Sr1 87.24(4) . 1_655 ?
Sr4 Se3 Sr1 167.74(6) 4_645 1_655 ?
Sr4 Se3 Sr1 99.72(3) 1_645 1_655 ?
In1 Se3 Sr1 87.24(4) . 4_655 ?
Sr4 Se3 Sr1 99.72(3) 4_645 4_655 ?
Sr4 Se3 Sr1 167.74(6) 1_645 4_655 ?
Sr1 Se3 Sr1 78.79(4) 1_655 4_655 ?
In2 Se4 In1 98.77(4) . . ?
In2 Se4 Sr2 91.43(3) . 2_655 ?
In1 Se4 Sr2 155.53(5) . 2_655 ?
In2 Se4 Sr1 112.78(4) . 2_655 ?
In1 Se4 Sr1 114.77(4) . 2_655 ?
Sr2 Se4 Sr1 80.86(4) 2_655 2_655 ?
In2 Se4 Sr3 134.93(5) . 1_645 ?
In1 Se4 Sr3 84.48(3) . 1_645 ?
Sr2 Se4 Sr3 72.71(3) 2_655 1_645 ?
Sr1 Se4 Sr3 106.06(4) 2_655 1_645 ?
In2 Se5 Sr4 101.92(4) . 2_665 ?
In2 Se5 Sr4 101.92(4) . 3_565 ?
Sr4 Se5 Sr4 77.79(4) 2_665 3_565 ?
In2 Se5 Sr1 85.06(4) . 4_655 ?
Sr4 Se5 Sr1 103.39(3) 2_665 4_655 ?
Sr4 Se5 Sr1 172.60(5) 3_565 4_655 ?
In2 Se5 Sr1 85.06(4) . . ?
Sr4 Se5 Sr1 172.60(5) 2_665 . ?
Sr4 Se5 Sr1 103.39(3) 3_565 . ?
Sr1 Se5 Sr1 74.50(4) 4_655 . ?
In2 Se5 Sr2 175.80(5) . 2_665 ?
Sr4 Se5 Sr2 74.88(4) 2_665 2_665 ?
Sr4 Se5 Sr2 74.88(4) 3_565 2_665 ?
Sr1 Se5 Sr2 98.27(4) 4_655 2_665 ?
Sr1 Se5 Sr2 98.27(4) . 2_665 ?
O2 V1 O2 107.9(5) 4_755 . ?
O2 V1 O6 107.6(3) 4_755 . ?
O2 V1 O6 107.6(3) . . ?
O2 V1 O5 113.9(3) 4_755 . ?
O2 V1 O5 113.9(3) . . ?
O6 V1 O5 105.7(5) . . ?
O2 V1 Sr3 54.5(2) 4_755 2_664 ?
O2 V1 Sr3 54.5(2) . 2_664 ?
O6 V1 Sr3 129.9(3) . 2_664 ?
O5 V1 Sr3 124.5(3) . 2_664 ?
O2 V1 Sr3 125.6(2) 4_755 1_655 ?
O2 V1 Sr3 125.6(2) . 1_655 ?
O6 V1 Sr3 50.7(3) . 1_655 ?
O5 V1 Sr3 55.0(3) . 1_655 ?
Sr3 V1 Sr3 179.44(8) 2_664 1_655 ?
O2 V1 Sr4 58.7(2) 4_755 1_655 ?
O2 V1 Sr4 115.7(2) . 1_655 ?
O6 V1 Sr4 49.2(2) . 1_655 ?
O5 V1 Sr4 129.3(2) . 1_655 ?
Sr3 V1 Sr4 93.11(6) 2_664 1_655 ?
Sr3 V1 Sr4 87.34(6) 1_655 1_655 ?
O2 V1 Sr4 115.7(2) 4_755 4_655 ?
O2 V1 Sr4 58.7(2) . 4_655 ?
O6 V1 Sr4 49.22(19) . 4_655 ?
O5 V1 Sr4 129.3(2) . 4_655 ?
Sr3 V1 Sr4 93.11(6) 2_664 4_655 ?
Sr3 V1 Sr4 87.34(6) 1_655 4_655 ?
Sr4 V1 Sr4 72.28(5) 1_655 4_655 ?
O2 V1 Sr1 133.5(2) 4_755 4_655 ?
O2 V1 Sr1 80.7(2) . 4_655 ?
O6 V1 Sr1 113.1(3) . 4_655 ?
O5 V1 Sr1 33.61(10) . 4_655 ?
Sr3 V1 Sr1 109.13(6) 2_664 4_655 ?
Sr3 V1 Sr1 70.40(5) 1_655 4_655 ?
Sr4 V1 Sr1 157.63(8) 1_655 4_655 ?
Sr4 V1 Sr1 107.76(3) 4_655 4_655 ?
O2 V1 Sr1 80.7(2) 4_755 1_655 ?
O2 V1 Sr1 133.5(2) . 1_655 ?
O6 V1 Sr1 113.1(3) . 1_655 ?
O5 V1 Sr1 33.61(10) . 1_655 ?
Sr3 V1 Sr1 109.13(6) 2_664 1_655 ?
Sr3 V1 Sr1 70.40(5) 1_655 1_655 ?
Sr4 V1 Sr1 107.76(3) 1_655 1_655 ?
Sr4 V1 Sr1 157.63(8) 4_655 1_655 ?
Sr1 V1 Sr1 63.40(5) 4_655 1_655 ?
O4 V2 O4 108.9(5) 4_655 . ?
O4 V2 O3 109.1(3) 4_655 . ?
O4 V2 O3 109.1(3) . . ?
O4 V2 O1 112.8(3) 4_655 . ?
O4 V2 O1 112.8(3) . . ?
O3 V2 O1 103.9(5) . . ?
O4 V2 Sr2 54.7(3) 4_655 2_665 ?
O4 V2 Sr2 54.7(3) . 2_665 ?
O3 V2 Sr2 131.1(3) . 2_665 ?
O1 V2 Sr2 125.0(3) . 2_665 ?
O4 V2 Sr2 125.4(3) 4_655 . ?
O4 V2 Sr2 125.4(3) . . ?
O3 V2 Sr2 50.9(3) . . ?
O1 V2 Sr2 53.0(3) . . ?
Sr2 V2 Sr2 178.00(9) 2_665 . ?
O4 V2 Sr1 63.8(2) 4_655 . ?
O4 V2 Sr1 119.7(3) . . ?
O3 V2 Sr1 45.50(19) . . ?
O1 V2 Sr1 125.2(2) . . ?
Sr2 V2 Sr1 98.25(6) 2_665 . ?
Sr2 V2 Sr1 83.38(6) . . ?
O4 V2 Sr1 119.7(3) 4_655 4_655 ?
O4 V2 Sr1 63.8(2) . 4_655 ?
O3 V2 Sr1 45.50(19) . 4_655 ?
O1 V2 Sr1 125.2(2) . 4_655 ?
Sr2 V2 Sr1 98.25(6) 2_665 4_655 ?
Sr2 V2 Sr1 83.38(6) . 4_655 ?
Sr1 V2 Sr1 70.32(6) . 4_655 ?
O4 V2 Sr4 132.4(3) 4_655 4_655 ?
O4 V2 Sr4 79.6(2) . 4_655 ?
O3 V2 Sr4 111.7(3) . 4_655 ?
O1 V2 Sr4 33.59(10) . 4_655 ?
Sr2 V2 Sr4 109.58(6) 2_665 4_655 ?
Sr2 V2 Sr4 68.76(5) . 4_655 ?
Sr1 V2 Sr4 152.12(8) . 4_655 ?
Sr1 V2 Sr4 106.20(3) 4_655 4_655 ?
O4 V2 Sr4 79.6(2) 4_655 . ?
O4 V2 Sr4 132.4(3) . . ?
O3 V2 Sr4 111.7(3) . . ?
O1 V2 Sr4 33.59(10) . . ?
Sr2 V2 Sr4 109.58(6) 2_665 . ?
Sr2 V2 Sr4 68.76(5) . . ?
Sr1 V2 Sr4 106.20(3) . . ?
Sr1 V2 Sr4 152.12(8) 4_655 . ?
Sr4 V2 Sr4 63.36(5) 4_655 . ?
V2 O1 Sr4 123.8(2) . 4_655 ?
V2 O1 Sr4 123.8(2) . . ?
Sr4 O1 Sr4 104.1(4) 4_655 . ?
V2 O1 Sr2 95.1(4) . . ?
Sr4 O1 Sr2 102.2(3) 4_655 . ?
Sr4 O1 Sr2 102.2(3) . . ?
V1 O2 Sr3 93.9(3) . 2_664 ?
V1 O2 Sr2 155.4(4) . . ?
Sr3 O2 Sr2 105.5(2) 2_664 . ?
V1 O2 Sr4 90.5(3) . 4_655 ?
Sr3 O2 Sr4 120.7(2) 2_664 4_655 ?
Sr2 O2 Sr4 92.4(2) . 4_655 ?
V2 O3 Sr1 105.1(3) . . ?
V2 O3 Sr1 105.1(3) . 4_655 ?
Sr1 O3 Sr1 102.5(3) . 4_655 ?
V2 O3 Sr2 97.4(4) . . ?
Sr1 O3 Sr2 122.1(2) . . ?
Sr1 O3 Sr2 122.1(2) 4_655 . ?
V2 O4 Sr3 158.4(4) . 1_655 ?
V2 O4 Sr2 93.7(3) . 2_665 ?
Sr3 O4 Sr2 105.9(2) 1_655 2_665 ?
V2 O4 Sr1 86.2(3) . 4_655 ?
Sr3 O4 Sr1 90.5(2) 1_655 4_655 ?
Sr2 O4 Sr1 123.1(3) 2_665 4_655 ?
V1 O5 Sr1 124.0(2) . 4_655 ?
V1 O5 Sr1 124.0(2) . 1_655 ?
Sr1 O5 Sr1 103.8(3) 4_655 1_655 ?
V1 O5 Sr3 93.2(4) . 1_655 ?
Sr1 O5 Sr3 103.3(2) 4_655 1_655 ?
Sr1 O5 Sr3 103.3(2) 1_655 1_655 ?
V1 O6 Sr3 97.7(4) . 1_655 ?
V1 O6 Sr4 100.1(3) . 1_655 ?
Sr3 O6 Sr4 126.0(2) 1_655 1_655 ?
V1 O6 Sr4 100.1(3) . 4_655 ?
Sr3 O6 Sr4 126.0(2) 1_655 4_655 ?
Sr4 O6 Sr4 100.1(3) 1_655 4_655 ?

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 V2 O1 Sr4 133.6(4) 4_655 . . 4_655 ?
O4 V2 O1 Sr4 9.7(6) . . . 4_655 ?
O3 V2 O1 Sr4 -108.3(4) . . . 4_655 ?
Sr2 V2 O1 Sr4 71.7(4) 2_665 . . 4_655 ?
Sr2 V2 O1 Sr4 -108.3(4) . . . 4_655 ?
Sr1 V2 O1 Sr4 -153.2(3) . . . 4_655 ?
Sr1 V2 O1 Sr4 -63.5(6) 4_655 . . 4_655 ?
Sr4 V2 O1 Sr4 143.3(9) . . . 4_655 ?
O4 V2 O1 Sr4 -9.7(6) 4_655 . . . ?
O4 V2 O1 Sr4 -133.6(4) . . . . ?
O3 V2 O1 Sr4 108.3(4) . . . . ?
Sr2 V2 O1 Sr4 -71.7(4) 2_665 . . . ?
Sr2 V2 O1 Sr4 108.3(4) . . . . ?
Sr1 V2 O1 Sr4 63.5(6) . . . . ?
Sr1 V2 O1 Sr4 153.2(3) 4_655 . . . ?
Sr4 V2 O1 Sr4 -143.3(9) 4_655 . . . ?
O4 V2 O1 Sr2 -118.1(3) 4_655 . . . ?
O4 V2 O1 Sr2 118.1(3) . . . . ?
O3 V2 O1 Sr2 0.000(1) . . . . ?
Sr2 V2 O1 Sr2 180.000(1) 2_665 . . . ?
Sr1 V2 O1 Sr2 -44.84(17) . . . . ?
Sr1 V2 O1 Sr2 44.84(17) 4_655 . . . ?
Sr4 V2 O1 Sr2 108.3(4) 4_655 . . . ?
Sr4 V2 O1 Sr2 -108.3(4) . . . . ?
O2 V1 O2 Sr3 11.1(5) 4_755 . . 2_664 ?
O6 V1 O2 Sr3 126.9(3) . . . 2_664 ?
O5 V1 O2 Sr3 -116.4(3) . . . 2_664 ?
Sr3 V1 O2 Sr3 -179.32(10) 1_655 . . 2_664 ?
Sr4 V1 O2 Sr3 74.3(2) 1_655 . . 2_664 ?
Sr4 V1 O2 Sr3 120.8(3) 4_655 . . 2_664 ?
Sr1 V1 O2 Sr3 -121.69(19) 4_655 . . 2_664 ?
Sr1 V1 O2 Sr3 -83.0(3) 1_655 . . 2_664 ?
O2 V1 O2 Sr2 153.4(6) 4_755 . . . ?
O6 V1 O2 Sr2 -90.9(9) . . . . ?
O5 V1 O2 Sr2 25.9(10) . . . . ?
Sr3 V1 O2 Sr2 142.3(10) 2_664 . . . ?
Sr3 V1 O2 Sr2 -37.1(10) 1_655 . . . ?
Sr4 V1 O2 Sr2 -143.4(8) 1_655 . . . ?
Sr4 V1 O2 Sr2 -96.9(9) 4_655 . . . ?
Sr1 V1 O2 Sr2 20.6(8) 4_655 . . . ?
Sr1 V1 O2 Sr2 59.3(10) 1_655 . . . ?
O2 V1 O2 Sr4 -109.7(3) 4_755 . . 4_655 ?
O6 V1 O2 Sr4 6.1(4) . . . 4_655 ?
O5 V1 O2 Sr4 122.8(3) . . . 4_655 ?
Sr3 V1 O2 Sr4 -120.8(3) 2_664 . . 4_655 ?
Sr3 V1 O2 Sr4 59.9(3) 1_655 . . 4_655 ?
Sr4 V1 O2 Sr4 -46.5(2) 1_655 . . 4_655 ?
Sr1 V1 O2 Sr4 117.48(16) 4_655 . . 4_655 ?
Sr1 V1 O2 Sr4 156.18(16) 1_655 . . 4_655 ?
O4 V2 O3 Sr1 -5.6(5) 4_655 . . . ?
O4 V2 O3 Sr1 113.3(3) . . . . ?
O1 V2 O3 Sr1 -126.2(3) . . . . ?
Sr2 V2 O3 Sr1 53.8(3) 2_665 . . . ?
Sr2 V2 O3 Sr1 -126.2(3) . . . . ?
Sr1 V2 O3 Sr1 107.7(5) 4_655 . . . ?
Sr4 V2 O3 Sr1 -160.56(18) 4_655 . . . ?
Sr4 V2 O3 Sr1 -91.7(3) . . . . ?
O4 V2 O3 Sr1 -113.3(3) 4_655 . . 4_655 ?
O4 V2 O3 Sr1 5.6(5) . . . 4_655 ?
O1 V2 O3 Sr1 126.2(3) . . . 4_655 ?
Sr2 V2 O3 Sr1 -53.8(3) 2_665 . . 4_655 ?
Sr2 V2 O3 Sr1 126.2(3) . . . 4_655 ?
Sr1 V2 O3 Sr1 -107.7(5) . . . 4_655 ?
Sr4 V2 O3 Sr1 91.7(3) 4_655 . . 4_655 ?
Sr4 V2 O3 Sr1 160.56(18) . . . 4_655 ?
O4 V2 O3 Sr2 120.6(3) 4_655 . . . ?
O4 V2 O3 Sr2 -120.6(3) . . . . ?
O1 V2 O3 Sr2 0.000(1) . . . . ?
Sr2 V2 O3 Sr2 180.000(1) 2_665 . . . ?
Sr1 V2 O3 Sr2 126.2(3) . . . . ?
Sr1 V2 O3 Sr2 -126.2(3) 4_655 . . . ?
Sr4 V2 O3 Sr2 -34.41(9) 4_655 . . . ?
Sr4 V2 O3 Sr2 34.41(9) . . . . ?
O4 V2 O4 Sr3 -163.6(7) 4_655 . . 1_655 ?
O3 V2 O4 Sr3 77.4(11) . . . 1_655 ?
O1 V2 O4 Sr3 -37.6(12) . . . 1_655 ?
Sr2 V2 O4 Sr3 -155.3(12) 2_665 . . 1_655 ?
Sr2 V2 O4 Sr3 22.3(12) . . . 1_655 ?
Sr1 V2 O4 Sr3 126.3(9) . . . 1_655 ?
Sr1 V2 O4 Sr3 81.8(10) 4_655 . . 1_655 ?
Sr4 V2 O4 Sr3 -32.2(10) 4_655 . . 1_655 ?
Sr4 V2 O4 Sr3 -70.5(11) . . . 1_655 ?
O4 V2 O4 Sr2 -8.3(5) 4_655 . . 2_665 ?
O3 V2 O4 Sr2 -127.4(3) . . . 2_665 ?
O1 V2 O4 Sr2 117.7(4) . . . 2_665 ?
Sr2 V2 O4 Sr2 177.55(11) . . . 2_665 ?
Sr1 V2 O4 Sr2 -78.4(3) . . . 2_665 ?
Sr1 V2 O4 Sr2 -122.9(3) 4_655 . . 2_665 ?
Sr4 V2 O4 Sr2 123.1(2) 4_655 . . 2_665 ?
Sr4 V2 O4 Sr2 84.8(3) . . . 2_665 ?
O4 V2 O4 Sr1 114.6(3) 4_655 . . 4_655 ?
O3 V2 O4 Sr1 -4.4(4) . . . 4_655 ?
O1 V2 O4 Sr1 -119.4(3) . . . 4_655 ?
Sr2 V2 O4 Sr1 122.9(3) 2_665 . . 4_655 ?
Sr2 V2 O4 Sr1 -59.5(3) . . . 4_655 ?
Sr1 V2 O4 Sr1 44.5(3) . . . 4_655 ?
Sr4 V2 O4 Sr1 -113.95(14) 4_655 . . 4_655 ?
Sr4 V2 O4 Sr1 -152.27(17) . . . 4_655 ?
O2 V1 O5 Sr1 -133.8(4) 4_755 . . 4_655 ?
O2 V1 O5 Sr1 -9.5(6) . . . 4_655 ?
O6 V1 O5 Sr1 108.3(4) . . . 4_655 ?
Sr3 V1 O5 Sr1 -71.7(4) 2_664 . . 4_655 ?
Sr3 V1 O5 Sr1 108.3(4) 1_655 . . 4_655 ?
Sr4 V1 O5 Sr1 158.0(2) 1_655 . . 4_655 ?
Sr4 V1 O5 Sr1 58.7(6) 4_655 . . 4_655 ?
Sr1 V1 O5 Sr1 -143.3(8) 1_655 . . 4_655 ?
O2 V1 O5 Sr1 9.5(6) 4_755 . . 1_655 ?
O2 V1 O5 Sr1 133.8(4) . . . 1_655 ?
O6 V1 O5 Sr1 -108.3(4) . . . 1_655 ?
Sr3 V1 O5 Sr1 71.7(4) 2_664 . . 1_655 ?
Sr3 V1 O5 Sr1 -108.3(4) 1_655 . . 1_655 ?
Sr4 V1 O5 Sr1 -58.7(6) 1_655 . . 1_655 ?
Sr4 V1 O5 Sr1 -158.0(2) 4_655 . . 1_655 ?
Sr1 V1 O5 Sr1 143.3(8) 4_655 . . 1_655 ?
O2 V1 O5 Sr3 117.8(3) 4_755 . . 1_655 ?
O2 V1 O5 Sr3 -117.9(3) . . . 1_655 ?
O6 V1 O5 Sr3 0.000(1) . . . 1_655 ?
Sr3 V1 O5 Sr3 180.000(1) 2_664 . . 1_655 ?
Sr4 V1 O5 Sr3 49.7(2) 1_655 . . 1_655 ?
Sr4 V1 O5 Sr3 -49.7(2) 4_655 . . 1_655 ?
Sr1 V1 O5 Sr3 -108.3(4) 4_655 . . 1_655 ?
Sr1 V1 O5 Sr3 108.3(4) 1_655 . . 1_655 ?
O2 V1 O6 Sr3 -122.0(3) 4_755 . . 1_655 ?
O2 V1 O6 Sr3 122.0(3) . . . 1_655 ?
O5 V1 O6 Sr3 0.000(1) . . . 1_655 ?
Sr3 V1 O6 Sr3 180.000(1) 2_664 . . 1_655 ?
Sr4 V1 O6 Sr3 -128.8(2) 1_655 . . 1_655 ?
Sr4 V1 O6 Sr3 128.8(2) 4_655 . . 1_655 ?
Sr1 V1 O6 Sr3 34.84(9) 4_655 . . 1_655 ?
Sr1 V1 O6 Sr3 -34.84(9) 1_655 . . 1_655 ?
O2 V1 O6 Sr4 6.8(4) 4_755 . . 1_655 ?
O2 V1 O6 Sr4 -109.1(3) . . . 1_655 ?
O5 V1 O6 Sr4 128.8(2) . . . 1_655 ?
Sr3 V1 O6 Sr4 -51.2(2) 2_664 . . 1_655 ?
Sr3 V1 O6 Sr4 128.8(2) 1_655 . . 1_655 ?
Sr4 V1 O6 Sr4 -102.3(4) 4_655 . . 1_655 ?
Sr1 V1 O6 Sr4 163.68(13) 4_655 . . 1_655 ?
Sr1 V1 O6 Sr4 94.0(3) 1_655 . . 1_655 ?
O2 V1 O6 Sr4 109.1(3) 4_755 . . 4_655 ?
O2 V1 O6 Sr4 -6.8(4) . . . 4_655 ?
O5 V1 O6 Sr4 -128.8(2) . . . 4_655 ?
Sr3 V1 O6 Sr4 51.2(2) 2_664 . . 4_655 ?
Sr3 V1 O6 Sr4 -128.8(2) 1_655 . . 4_655 ?
Sr4 V1 O6 Sr4 102.3(4) 1_655 . . 4_655 ?
Sr1 V1 O6 Sr4 -94.0(3) 4_655 . . 4_655 ?
Sr1 V1 O6 Sr4 -163.68(13) 1_655 . . 4_655 ?

_refine_diff_density_max         1.894
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.448

####################################################################### 
# 
# 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_4460
_database_code_depnum_ccdc_archive 'CCDC 2174299'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-20 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            'Ga O4 S3 Sr3 V'
_chemical_formula_weight         543.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 '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      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                   9.6119(3)
_cell_length_b                   13.3417(4)
_cell_length_c                   7.5036(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.832(3)
_cell_angle_gamma                90
_cell_volume                     950.84(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    6082
_cell_measurement_theta_min      3.7340
_cell_measurement_theta_max      30.3960

_exptl_crystal_description       rod
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.798
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    21.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11045
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2332
_reflns_number_gt                2187
_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)+(0.0140P)²+0.1752P] 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         2332
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0332
_refine_ls_wR_factor_gt          0.0327
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.002
_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 0.31345(2) 0.34022(2) 1.03060(2) 0.00736(5) Uani 1 1 d . . . . .
Sr2 Sr 0.71361(2) 0.18926(2) 0.99112(2) 0.00670(5) Uani 1 1 d . . . . .
Sr3 Sr -0.00289(2) 0.43274(2) 1.25439(2) 0.00598(5) Uani 1 1 d . . . . .
Ga1 Ga 0.44907(2) 0.45739(2) 0.67366(3) 0.00632(6) Uani 1 1 d . . . . .
V1 V 0.01382(3) 0.32005(2) 0.76074(4) 0.00398(7) Uani 1 1 d . . . . .
S1 S 0.33812(5) 0.47145(4) 1.37324(6) 0.00758(10) Uani 1 1 d . . . . .
S2 S 0.49820(5) 0.29859(4) 0.74833(6) 0.00637(10) Uani 1 1 d . . . . .
S8 S 0.32718(5) 0.54732(4) 0.84393(7) 0.00850(10) Uani 1 1 d . . . . .
O1 O 0.05241(14) 0.39851(10) 0.94282(18) 0.0073(3) Uani 1 1 d . . . . .
O2 O 0.15507(14) 0.24386(10) 0.75558(19) 0.0087(3) Uani 1 1 d . . . . .
O3 O -0.02983(14) 0.39610(10) 0.57602(18) 0.0074(3) Uani 1 1 d . . . . .
O4 O -0.13021(14) 0.24403(10) 0.76663(19) 0.0077(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
Sr1 O1 2.6128(14) . ?
Sr1 O2 2.6860(14) 4_566 ?
Sr1 O2 2.6952(14) . ?
Sr1 S2 2.8916(5) 4_566 ?
Sr1 S2 3.0171(5) . ?
Sr1 S1 3.0895(5) . ?
Sr1 S8 3.1098(5) . ?
Sr1 V1 3.2675(4) . ?
Sr1 Ga1 3.5198(3) . ?
Sr1 Sr3 3.8932(3) . ?
Sr1 Sr2 4.3918(3) . ?
Sr1 Sr1 4.4577(2) 4_565 ?
Sr2 O4 2.5231(14) 4_666 ?
Sr2 O4 2.5302(14) 1_655 ?
Sr2 O3 2.7021(14) 4_666 ?
Sr2 S2 2.9284(5) . ?
Sr2 S2 3.0439(5) 4_566 ?
Sr2 S8 3.1238(5) 2_646 ?
Sr2 S1 3.1436(5) 2_647 ?
Sr2 V1 3.2622(4) 4_666 ?
Sr2 Ga1 3.5986(3) 2_646 ?
Sr2 Ga1 3.6386(3) 4_566 ?
Sr2 Sr3 3.8363(3) 4_665 ?
Sr2 Sr2 4.08687(18) 4_565 ?
Sr3 O3 2.5145(13) 1_556 ?
Sr3 O1 2.5177(13) . ?
Sr3 O3 2.6096(14) 3_567 ?
Sr3 O4 2.6652(14) 4_566 ?
Sr3 O1 2.6960(14) 3_567 ?
Sr3 O2 2.8023(14) 4_566 ?
Sr3 S8 3.1024(5) 3_567 ?
Sr3 V1 3.3013(4) 3_567 ?
Sr3 S1 3.3028(5) . ?
Sr3 V1 3.3764(4) 4_566 ?
Sr3 Sr2 3.8363(3) 4_466 ?
Ga1 S8 2.2145(5) . ?
Ga1 S2 2.2236(5) . ?
Ga1 S1 2.3303(5) 3_667 ?
Ga1 S1 2.3486(5) 1_554 ?
Ga1 Sr2 3.5986(3) 2_656 ?
Ga1 Sr2 3.6386(3) 4_565 ?
V1 O2 1.7013(14) . ?
V1 O1 1.7159(14) . ?
V1 O3 1.7169(14) . ?
V1 O4 1.7222(14) . ?
V1 Sr2 3.2622(4) 4_465 ?
V1 Sr3 3.3013(4) 3_567 ?
V1 Sr3 3.3764(4) 4_565 ?
S1 Ga1 2.3303(5) 3_667 ?
S1 Ga1 2.3486(5) 1_556 ?
S1 Sr2 3.1437(5) 2_657 ?
S2 Sr1 2.8916(5) 4_565 ?
S2 Sr2 3.0438(5) 4_565 ?
S8 Sr3 3.1024(5) 3_567 ?
S8 Sr2 3.1238(5) 2_656 ?
O1 Sr3 2.6960(14) 3_567 ?
O2 Sr1 2.6860(14) 4_565 ?
O2 Sr3 2.8022(14) 4_565 ?
O3 Sr3 2.5145(13) 1_554 ?
O3 Sr3 2.6096(14) 3_567 ?
O3 Sr2 2.7022(14) 4_465 ?
O4 Sr2 2.5231(14) 4_465 ?
O4 Sr2 2.5302(14) 1_455 ?
O4 Sr3 2.6651(14) 4_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
O1 Sr1 O2 70.60(4) . 4_566 ?
O1 Sr1 O2 62.70(4) . . ?
O2 Sr1 O2 88.51(3) 4_566 . ?
O1 Sr1 S2 144.66(3) . 4_566 ?
O2 Sr1 S2 74.67(3) 4_566 4_566 ?
O2 Sr1 S2 110.66(3) . 4_566 ?
O1 Sr1 S2 121.58(3) . . ?
O2 Sr1 S2 144.67(3) 4_566 . ?
O2 Sr1 S2 72.47(3) . . ?
S2 Sr1 S2 84.385(12) 4_566 . ?
O1 Sr1 S1 89.38(3) . . ?
O2 Sr1 S1 72.07(3) 4_566 . ?
O2 Sr1 S1 150.42(3) . . ?
S2 Sr1 S1 86.031(14) 4_566 . ?
S2 Sr1 S1 135.257(14) . . ?
O1 Sr1 S8 74.19(3) . . ?
O2 Sr1 S8 136.18(3) 4_566 . ?
O2 Sr1 S8 97.87(3) . . ?
S2 Sr1 S8 139.348(15) 4_566 . ?
S2 Sr1 S8 77.120(13) . . ?
S1 Sr1 S8 82.422(13) . . ?
O1 Sr1 V1 31.50(3) . . ?
O2 Sr1 V1 79.89(3) 4_566 . ?
O2 Sr1 V1 31.32(3) . . ?
S2 Sr1 V1 134.733(13) 4_566 . ?
S2 Sr1 V1 96.176(12) . . ?
S1 Sr1 V1 120.671(12) . . ?
S8 Sr1 V1 83.590(12) . . ?
O1 Sr1 Ga1 97.44(3) . . ?
O2 Sr1 Ga1 167.31(3) 4_566 . ?
O2 Sr1 Ga1 82.00(3) . . ?
S2 Sr1 Ga1 116.573(11) 4_566 . ?
S2 Sr1 Ga1 38.822(10) . . ?
S1 Sr1 Ga1 113.045(11) . . ?
S8 Sr1 Ga1 38.403(10) . . ?
V1 Sr1 Ga1 87.660(8) . . ?
O1 Sr1 Sr3 39.73(3) . . ?
O2 Sr1 Sr3 46.04(3) 4_566 . ?
O2 Sr1 Sr3 95.44(3) . . ?
S2 Sr1 Sr3 114.326(11) 4_566 . ?
S2 Sr1 Sr3 160.735(11) . . ?
S1 Sr1 Sr3 55.012(10) . . ?
S8 Sr1 Sr3 90.144(10) . . ?
V1 Sr1 Sr3 67.725(7) . . ?
Ga1 Sr1 Sr3 126.327(7) . . ?
O1 Sr1 Sr2 159.48(3) . . ?
O2 Sr1 Sr2 115.95(3) 4_566 . ?
O2 Sr1 Sr2 97.31(3) . . ?
S2 Sr1 Sr2 43.629(10) 4_566 . ?
S2 Sr1 Sr2 41.606(9) . . ?
S1 Sr1 Sr2 111.095(11) . . ?
S8 Sr1 Sr2 106.195(11) . . ?
V1 Sr1 Sr2 128.183(8) . . ?
Ga1 Sr1 Sr2 73.851(6) . . ?
Sr3 Sr1 Sr2 157.607(6) . . ?
O1 Sr1 Sr1 94.17(3) . 4_565 ?
O2 Sr1 Sr1 112.13(3) 4_566 4_565 ?
O2 Sr1 Sr1 34.00(3) . 4_565 ?
S2 Sr1 Sr1 92.883(11) 4_566 4_565 ?
S2 Sr1 Sr1 39.977(10) . 4_565 ?
S1 Sr1 Sr1 175.233(10) . 4_565 ?
S8 Sr1 Sr1 95.466(10) . 4_565 ?
V1 Sr1 Sr1 63.119(6) . 4_565 ?
Ga1 Sr1 Sr1 63.356(5) . 4_565 ?
Sr3 Sr1 Sr1 129.433(4) . 4_565 ?
Sr2 Sr1 Sr1 65.317(5) . 4_565 ?
O4 Sr2 O4 95.99(4) 4_666 1_655 ?
O4 Sr2 O3 63.18(4) 4_666 4_666 ?
O4 Sr2 O3 70.45(4) 1_655 4_666 ?
O4 Sr2 S2 127.51(3) 4_666 . ?
O4 Sr2 S2 82.94(3) 1_655 . ?
O3 Sr2 S2 152.76(3) 4_666 . ?
O4 Sr2 S2 80.72(3) 4_666 4_566 ?
O4 Sr2 S2 159.66(3) 1_655 4_566 ?
O3 Sr2 S2 123.92(3) 4_666 4_566 ?
S2 Sr2 S2 83.289(13) . 4_566 ?
O4 Sr2 S8 149.16(3) 4_666 2_646 ?
O4 Sr2 S8 69.71(3) 1_655 2_646 ?
O3 Sr2 S8 86.07(3) 4_666 2_646 ?
S2 Sr2 S8 79.158(14) . 2_646 ?
S2 Sr2 S8 121.942(14) 4_566 2_646 ?
O4 Sr2 S1 99.47(3) 4_666 2_647 ?
O4 Sr2 S1 128.46(3) 1_655 2_647 ?
O3 Sr2 S1 73.63(3) 4_666 2_647 ?
S2 Sr2 S1 122.005(14) . 2_647 ?
S2 Sr2 S1 71.769(13) 4_566 2_647 ?
S8 Sr2 S1 72.161(13) 2_646 2_647 ?
O4 Sr2 V1 31.46(3) 4_666 4_666 ?
O4 Sr2 V1 82.25(3) 1_655 4_666 ?
O3 Sr2 V1 31.72(3) 4_666 4_666 ?
S2 Sr2 V1 151.445(13) . 4_666 ?
S2 Sr2 V1 103.406(12) 4_566 4_666 ?
S8 Sr2 V1 117.762(12) 2_646 4_666 ?
S1 Sr2 V1 86.150(11) 2_647 4_666 ?
O4 Sr2 Ga1 139.22(3) 4_666 2_646 ?
O4 Sr2 Ga1 106.88(3) 1_655 2_646 ?
O3 Sr2 Ga1 92.95(3) 4_666 2_646 ?
S2 Sr2 Ga1 89.200(11) . 2_646 ?
S2 Sr2 Ga1 87.803(11) 4_566 2_646 ?
S8 Sr2 Ga1 37.637(10) 2_646 2_646 ?
S1 Sr2 Ga1 40.061(10) 2_647 2_646 ?
V1 Sr2 Ga1 118.468(9) 4_666 2_646 ?
O4 Sr2 Ga1 104.09(3) 4_666 4_566 ?
O4 Sr2 Ga1 157.86(3) 1_655 4_566 ?
O3 Sr2 Ga1 110.48(3) 4_666 4_566 ?
S2 Sr2 Ga1 91.938(11) . 4_566 ?
S2 Sr2 Ga1 37.556(10) 4_566 4_566 ?
S8 Sr2 Ga1 88.188(10) 2_646 4_566 ?
S1 Sr2 Ga1 39.346(9) 2_647 4_566 ?
V1 Sr2 Ga1 110.416(8) 4_666 4_566 ?
Ga1 Sr2 Ga1 51.332(7) 2_646 4_566 ?
O4 Sr2 Sr3 98.83(3) 4_666 4_665 ?
O4 Sr2 Sr3 43.78(3) 1_655 4_665 ?
O3 Sr2 Sr3 40.79(3) 4_666 4_665 ?
S2 Sr2 Sr3 114.074(11) . 4_665 ?
S2 Sr2 Sr3 156.475(11) 4_566 4_665 ?
S8 Sr2 Sr3 51.713(10) 2_646 4_665 ?
S1 Sr2 Sr3 85.218(10) 2_647 4_665 ?
V1 Sr2 Sr3 69.356(7) 4_666 4_665 ?
Ga1 Sr2 Sr3 77.186(6) 2_646 4_665 ?
Ga1 Sr2 Sr3 122.229(7) 4_566 4_665 ?
O4 Sr2 Sr2 121.90(3) 4_666 4_565 ?
O4 Sr2 Sr2 35.97(3) 1_655 4_565 ?
O3 Sr2 Sr2 104.77(3) 4_666 4_565 ?
S2 Sr2 Sr2 48.010(10) . 4_565 ?
S2 Sr2 Sr2 131.058(10) 4_566 4_565 ?
S8 Sr2 Sr2 61.266(10) 2_646 4_565 ?
S1 Sr2 Sr2 133.320(11) 2_647 4_565 ?
V1 Sr2 Sr2 117.368(7) 4_666 4_565 ?
Ga1 Sr2 Sr2 94.976(6) 2_646 4_565 ?
Ga1 Sr2 Sr2 131.095(5) 4_566 4_565 ?
Sr3 Sr2 Sr2 69.087(4) 4_665 4_565 ?
O3 Sr3 O1 157.45(5) 1_556 . ?
O3 Sr3 O3 74.01(5) 1_556 3_567 ?
O1 Sr3 O3 125.78(4) . 3_567 ?
O3 Sr3 O4 71.30(4) 1_556 4_566 ?
O1 Sr3 O4 92.01(4) . 4_566 ?
O3 Sr3 O4 141.19(4) 3_567 4_566 ?
O3 Sr3 O1 130.82(4) 1_556 3_567 ?
O1 Sr3 O1 71.73(5) . 3_567 ?
O3 Sr3 O1 62.28(4) 3_567 3_567 ?
O4 Sr3 O1 135.61(4) 4_566 3_567 ?
O3 Sr3 O2 88.23(4) 1_556 4_566 ?
O1 Sr3 O2 70.06(4) . 4_566 ?
O3 Sr3 O2 135.20(4) 3_567 4_566 ?
O4 Sr3 O2 60.48(4) 4_566 4_566 ?
O1 Sr3 O2 138.92(4) 3_567 4_566 ?
O3 Sr3 S8 89.84(3) 1_556 3_567 ?
O1 Sr3 S8 98.19(3) . 3_567 ?
O3 Sr3 S8 94.73(3) 3_567 3_567 ?
O4 Sr3 S8 68.54(3) 4_566 3_567 ?
O1 Sr3 S8 73.24(3) 3_567 3_567 ?
O2 Sr3 S8 126.65(3) 4_566 3_567 ?
O3 Sr3 V1 102.70(3) 1_556 3_567 ?
O1 Sr3 V1 99.17(3) . 3_567 ?
O3 Sr3 V1 31.05(3) 3_567 3_567 ?
O4 Sr3 V1 150.80(3) 4_566 3_567 ?
O1 Sr3 V1 31.22(3) 3_567 3_567 ?
O2 Sr3 V1 148.70(3) 4_566 3_567 ?
S8 Sr3 V1 83.146(11) 3_567 3_567 ?
O3 Sr3 S1 90.88(3) 1_556 . ?
O1 Sr3 S1 86.38(3) . . ?
O3 Sr3 S1 72.01(3) 3_567 . ?
O4 Sr3 S1 124.82(3) 4_566 . ?
O1 Sr3 S1 95.85(3) 3_567 . ?
O2 Sr3 S1 67.41(3) 4_566 . ?
S8 Sr3 S1 165.937(14) 3_567 . ?
V1 Sr3 S1 82.996(11) 3_567 . ?
O3 Sr3 V1 78.69(3) 1_556 4_566 ?
O1 Sr3 V1 79.37(3) . 4_566 ?
O3 Sr3 V1 149.92(3) 3_567 4_566 ?
O4 Sr3 V1 30.31(3) 4_566 4_566 ?
O1 Sr3 V1 147.77(3) 3_567 4_566 ?
O2 Sr3 V1 30.18(3) 4_566 4_566 ?
S8 Sr3 V1 97.636(12) 3_567 4_566 ?
V1 Sr3 V1 178.423(6) 3_567 4_566 ?
S1 Sr3 V1 96.276(11) . 4_566 ?
O3 Sr3 Sr2 44.59(3) 1_556 4_466 ?
O1 Sr3 Sr2 128.26(3) . 4_466 ?
O3 Sr3 Sr2 100.75(3) 3_567 4_466 ?
O4 Sr3 Sr2 41.06(3) 4_566 4_466 ?
O1 Sr3 Sr2 122.03(3) 3_567 4_466 ?
O2 Sr3 Sr2 93.72(3) 4_566 4_466 ?
S8 Sr3 Sr2 52.217(10) 3_567 4_466 ?
V1 Sr3 Sr2 114.754(8) 3_567 4_466 ?
S1 Sr3 Sr2 133.423(10) . 4_466 ?
V1 Sr3 Sr2 66.751(7) 4_566 4_466 ?
O3 Sr3 Sr1 123.69(3) 1_556 . ?
O1 Sr3 Sr1 41.56(3) . . ?
O3 Sr3 Sr1 116.37(3) 3_567 . ?
O4 Sr3 Sr1 97.32(3) 4_566 . ?
O1 Sr3 Sr1 96.42(3) 3_567 . ?
O2 Sr3 Sr1 43.62(3) 4_566 . ?
S8 Sr3 Sr1 138.361(11) 3_567 . ?
V1 Sr3 Sr1 108.952(8) 3_567 . ?
S1 Sr3 Sr1 50.029(9) . . ?
V1 Sr3 Sr1 69.559(7) 4_566 . ?
Sr2 Sr3 Sr1 136.263(7) 4_466 . ?
S8 Ga1 S2 118.79(2) . . ?
S8 Ga1 S1 114.89(2) . 3_667 ?
S2 Ga1 S1 105.591(19) . 3_667 ?
S8 Ga1 S1 107.94(2) . 1_554 ?
S2 Ga1 S1 111.443(19) . 1_554 ?
S1 Ga1 S1 95.869(17) 3_667 1_554 ?
S8 Ga1 Sr1 60.730(14) . . ?
S2 Ga1 Sr1 58.279(13) . . ?
S1 Ga1 Sr1 137.060(15) 3_667 . ?
S1 Ga1 Sr1 126.815(15) 1_554 . ?
S8 Ga1 Sr2 59.472(14) . 2_656 ?
S2 Ga1 Sr2 165.913(15) . 2_656 ?
S1 Ga1 Sr2 86.739(14) 3_667 2_656 ?
S1 Ga1 Sr2 59.483(13) 1_554 2_656 ?
Sr1 Ga1 Sr2 116.816(7) . 2_656 ?
S8 Ga1 Sr2 166.095(16) . 4_565 ?
S2 Ga1 Sr2 56.552(13) . 4_565 ?
S1 Ga1 Sr2 58.790(13) 3_667 4_565 ?
S1 Ga1 Sr2 85.540(14) 1_554 4_565 ?
Sr1 Ga1 Sr2 114.171(7) . 4_565 ?
Sr2 Ga1 Sr2 128.669(7) 2_656 4_565 ?
O2 V1 O1 107.87(7) . . ?
O2 V1 O3 115.57(7) . . ?
O1 V1 O3 106.16(7) . . ?
O2 V1 O4 107.23(7) . . ?
O1 V1 O4 114.53(7) . . ?
O3 V1 O4 105.72(7) . . ?
O2 V1 Sr2 126.60(5) . 4_465 ?
O1 V1 Sr2 125.41(5) . 4_465 ?
O3 V1 Sr2 55.85(5) . 4_465 ?
O4 V1 Sr2 49.87(5) . 4_465 ?
O2 V1 Sr1 55.44(5) . . ?
O1 V1 Sr1 52.71(5) . . ?
O3 V1 Sr1 122.31(5) . . ?
O4 V1 Sr1 131.92(5) . . ?
Sr2 V1 Sr1 177.458(12) 4_465 . ?
O2 V1 Sr3 128.13(5) . 3_567 ?
O1 V1 Sr3 54.53(5) . 3_567 ?
O3 V1 Sr3 51.63(5) . 3_567 ?
O4 V1 Sr3 124.60(5) . 3_567 ?
Sr2 V1 Sr3 89.787(9) 4_465 3_567 ?
Sr1 V1 Sr3 87.673(9) . 3_567 ?
O2 V1 Sr3 55.89(5) . 4_565 ?
O1 V1 Sr3 128.65(5) . 4_565 ?
O3 V1 Sr3 125.01(5) . 4_565 ?
O4 V1 Sr3 51.35(5) . 4_565 ?
Sr2 V1 Sr3 85.272(9) 4_465 4_565 ?
Sr1 V1 Sr3 97.267(9) . 4_565 ?
Sr3 V1 Sr3 175.046(11) 3_567 4_565 ?
Ga1 S1 Ga1 84.132(18) 3_667 1_556 ?
Ga1 S1 Sr1 93.566(17) 3_667 . ?
Ga1 S1 Sr1 135.97(2) 1_556 . ?
Ga1 S1 Sr2 81.863(15) 3_667 2_657 ?
Ga1 S1 Sr2 80.456(15) 1_556 2_657 ?
Sr1 S1 Sr2 142.896(18) . 2_657 ?
Ga1 S1 Sr3 151.73(2) 3_667 . ?
Ga1 S1 Sr3 122.155(19) 1_556 . ?
Sr1 S1 Sr3 74.959(11) . . ?
Sr2 S1 Sr3 91.847(13) 2_657 . ?
Ga1 S2 Sr1 112.309(19) . 4_565 ?
Ga1 S2 Sr2 137.22(2) . . ?
Sr1 S2 Sr2 110.285(16) 4_565 . ?
Ga1 S2 Sr1 82.899(15) . . ?
Sr1 S2 Sr1 97.927(15) 4_565 . ?
Sr2 S2 Sr1 95.226(14) . . ?
Ga1 S2 Sr2 85.891(15) . 4_565 ?
Sr1 S2 Sr2 95.415(14) 4_565 4_565 ?
Sr2 S2 Sr2 86.341(13) . 4_565 ?
Sr1 S2 Sr2 165.082(19) . 4_565 ?
Ga1 S8 Sr3 120.70(2) . 3_567 ?
Ga1 S8 Sr1 80.867(16) . . ?
Sr3 S8 Sr1 94.170(15) 3_567 . ?
Ga1 S8 Sr2 82.891(16) . 2_656 ?
Sr3 S8 Sr2 76.071(12) 3_567 2_656 ?
Sr1 S8 Sr2 153.175(18) . 2_656 ?
V1 O1 Sr3 143.07(7) . . ?
V1 O1 Sr1 95.79(6) . . ?
Sr3 O1 Sr1 98.71(5) . . ?
V1 O1 Sr3 94.25(6) . 3_567 ?
Sr3 O1 Sr3 108.27(5) . 3_567 ?
Sr1 O1 Sr3 117.95(5) . 3_567 ?
V1 O2 Sr1 142.67(7) . 4_565 ?
V1 O2 Sr1 93.24(6) . . ?
Sr1 O2 Sr1 111.86(5) 4_565 . ?
V1 O2 Sr3 93.93(6) . 4_565 ?
Sr1 O2 Sr3 90.34(4) 4_565 4_565 ?
Sr1 O2 Sr3 130.21(5) . 4_565 ?
V1 O3 Sr3 147.28(8) . 1_554 ?
V1 O3 Sr3 97.31(6) . 3_567 ?
Sr3 O3 Sr3 105.99(5) 1_554 3_567 ?
V1 O3 Sr2 92.42(6) . 4_465 ?
Sr3 O3 Sr2 94.61(4) 1_554 4_465 ?
Sr3 O3 Sr2 121.40(5) 3_567 4_465 ?
V1 O4 Sr2 98.67(6) . 4_465 ?
V1 O4 Sr2 138.47(7) . 1_455 ?
Sr2 O4 Sr2 107.95(5) 4_465 1_455 ?
V1 O4 Sr3 98.34(6) . 4_565 ?
Sr2 O4 Sr3 120.16(5) 4_465 4_565 ?
Sr2 O4 Sr3 95.16(4) 1_455 4_565 ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.181

####################################################################### 
# 
# 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_4366
_database_code_depnum_ccdc_archive 'CCDC 2174300'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-20 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            'Ga O4 Se3 Sr3 V'
_chemical_formula_weight         684.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
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                   9.9155(3)
_cell_length_b                   13.0511(5)
_cell_length_c                   7.6839(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.675(3)
_cell_angle_gamma                90
_cell_volume                     994.29(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.01(10)
_cell_measurement_reflns_used    6029
_cell_measurement_theta_min      3.0690
_cell_measurement_theta_max      30.5930

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.572
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    30.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11963
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2673
_reflns_number_gt                2454
_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)+(0.0165P)²+0.8544P] 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         2673
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.22797(2) 0.20006(2) 0.97968(3) 0.00685(6) Uani 1 1 d . . . . .
Sr2 Sr 0.51394(2) 0.44229(2) 0.75290(3) 0.00651(5) Uani 1 1 d . . . . .
Sr3 Sr 0.79238(2) 0.17691(2) 0.54355(3) 0.00709(6) Uani 1 1 d . . . . .
Se1 Se 1.00119(2) 0.28949(2) 0.75653(3) 0.00605(6) Uani 1 1 d . . . . .
Se2 Se 1.16761(2) 0.53389(2) 0.60399(3) 0.00731(6) Uani 1 1 d . . . . .
Se3 Se 0.79808(2) 0.54405(2) 0.87357(3) 0.00790(6) Uani 1 1 d . . . . .
Ga1 Ga 0.95049(3) 0.46081(2) 0.68738(3) 0.00752(6) Uani 1 1 d . . . . .
V1 V 0.51070(4) 0.30934(3) 0.26019(5) 0.00367(8) Uani 1 1 d . . . . .
O1 O 0.47832(17) 0.38755(13) 0.4337(2) 0.0065(3) Uani 1 1 d . . . . .
O2 O 0.64968(17) 0.23158(13) 0.2811(2) 0.0066(3) Uani 1 1 d . . . . .
O3 O 0.54072(17) 0.38808(13) 0.0857(2) 0.0072(3) Uani 1 1 d . . . . .
O4 O 0.37544(17) 0.22593(13) 0.2420(2) 0.0062(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
Sr1 O4 2.4991(17) 1_556 ?
Sr1 O4 2.5436(16) 4_566 ?
Sr1 O1 2.7596(17) 4_566 ?
Sr1 Se1 3.0443(3) 1_455 ?
Sr1 Se1 3.1165(3) 4_466 ?
Sr1 Se2 3.2569(4) 4_466 ?
Sr1 V1 3.2910(4) 4_566 ?
Sr1 Se3 3.4005(3) 2_646 ?
Sr1 Se3 3.5353(4) 3_667 ?
Sr1 V1 3.7943(5) 1_556 ?
Sr1 Ga1 3.8046(4) 2_646 ?
Sr1 Ga1 3.8247(4) 4_466 ?
Sr2 O1 2.5751(16) . ?
Sr2 O4 2.5904(17) 4_566 ?
Sr2 O3 2.5980(17) 3_666 ?
Sr2 O1 2.6448(17) 3_666 ?
Sr2 O2 2.6460(17) 4_566 ?
Sr2 O3 2.6633(16) 1_556 ?
Sr2 Se3 3.2403(4) . ?
Sr2 V1 3.2521(5) 3_666 ?
Sr2 V1 3.2847(5) 4_566 ?
Sr2 Se2 3.7999(4) 1_455 ?
Sr2 Sr3 3.8581(3) 4_566 ?
Sr2 Sr1 3.9698(3) 4_565 ?
Sr3 O2 2.5515(17) . ?
Sr3 O2 2.6118(17) 4_566 ?
Sr3 O3 2.6589(17) 4_566 ?
Sr3 Se1 3.0074(3) . ?
Sr3 Se1 3.0742(3) 4_565 ?
Sr3 Se3 3.1665(3) 4_565 ?
Sr3 V1 3.2731(4) 4_566 ?
Sr3 Se2 3.3092(3) 2_746 ?
Sr3 Ga1 3.6441(4) 4_565 ?
Sr3 Sr2 3.8581(3) 4_565 ?
Sr3 V1 3.9224(5) . ?
Sr3 Sr3 4.2895(3) 4_565 ?
Se1 Ga1 2.3512(4) . ?
Se1 Sr1 3.0443(3) 1_655 ?
Se1 Sr3 3.0742(3) 4_566 ?
Se1 Sr1 3.1165(3) 4_665 ?
Se2 Ga1 2.4469(4) . ?
Se2 Ga1 2.5153(4) 3_766 ?
Se2 Sr1 3.2568(4) 4_665 ?
Se2 Sr3 3.3092(3) 2_756 ?
Se2 Sr2 3.7999(4) 1_655 ?
Se3 Ga1 2.3583(3) . ?
Se3 Sr3 3.1665(3) 4_566 ?
Se3 Sr1 3.4005(3) 2_656 ?
Se3 Sr1 3.5353(4) 3_667 ?
Ga1 Se2 2.5153(4) 3_766 ?
Ga1 Sr3 3.6441(4) 4_566 ?
Ga1 Sr1 3.8046(4) 2_656 ?
Ga1 Sr1 3.8247(4) 4_665 ?
V1 O1 1.7124(17) . ?
V1 O2 1.7174(17) . ?
V1 O3 1.7182(17) . ?
V1 O4 1.7318(17) . ?
V1 Sr2 3.2521(5) 3_666 ?
V1 Sr3 3.2731(4) 4_565 ?
V1 Sr2 3.2847(5) 4_565 ?
V1 Sr1 3.2910(4) 4_565 ?
V1 Sr1 3.7943(5) 1_554 ?
O1 Sr2 2.6449(17) 3_666 ?
O1 Sr1 2.7596(17) 4_565 ?
O2 Sr3 2.6118(17) 4_565 ?
O2 Sr2 2.6459(17) 4_565 ?
O3 Sr2 2.5980(17) 3_666 ?
O3 Sr3 2.6589(17) 4_565 ?
O3 Sr2 2.6633(16) 1_554 ?
O4 Sr1 2.4991(17) 1_554 ?
O4 Sr1 2.5436(16) 4_565 ?
O4 Sr2 2.5904(17) 4_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 Sr1 O4 101.07(5) 1_556 4_566 ?
O4 Sr1 O1 68.94(5) 1_556 4_566 ?
O4 Sr1 O1 62.60(5) 4_566 4_566 ?
O4 Sr1 Se1 145.46(4) 1_556 1_455 ?
O4 Sr1 Se1 82.94(4) 4_566 1_455 ?
O1 Sr1 Se1 138.27(3) 4_566 1_455 ?
O4 Sr1 Se1 82.16(4) 1_556 4_466 ?
O4 Sr1 Se1 154.02(4) 4_566 4_466 ?
O1 Sr1 Se1 139.72(3) 4_566 4_466 ?
Se1 Sr1 Se1 80.421(8) 1_455 4_466 ?
O4 Sr1 Se2 89.88(4) 1_556 4_466 ?
O4 Sr1 Se2 132.52(4) 4_566 4_466 ?
O1 Sr1 Se2 79.50(4) 4_566 4_466 ?
Se1 Sr1 Se2 112.802(9) 1_455 4_466 ?
Se1 Sr1 Se2 72.800(8) 4_466 4_466 ?
O4 Sr1 V1 85.67(4) 1_556 4_566 ?
O4 Sr1 V1 31.33(4) 4_566 4_566 ?
O1 Sr1 V1 31.34(3) 4_566 4_566 ?
Se1 Sr1 V1 110.711(11) 1_455 4_566 ?
Se1 Sr1 V1 167.763(11) 4_466 4_566 ?
Se2 Sr1 V1 106.019(10) 4_466 4_566 ?
O4 Sr1 Se3 139.72(4) 1_556 2_646 ?
O4 Sr1 Se3 72.13(4) 4_566 2_646 ?
O1 Sr1 Se3 73.12(4) 4_566 2_646 ?
Se1 Sr1 Se3 74.414(8) 1_455 2_646 ?
Se1 Sr1 Se3 121.495(9) 4_466 2_646 ?
Se2 Sr1 Se3 70.140(8) 4_466 2_646 ?
V1 Sr1 Se3 68.022(9) 4_566 2_646 ?
O4 Sr1 Se3 70.09(4) 1_556 3_667 ?
O4 Sr1 Se3 85.12(4) 4_566 3_667 ?
O1 Sr1 Se3 120.10(4) 4_566 3_667 ?
Se1 Sr1 Se3 76.185(8) 1_455 3_667 ?
Se1 Sr1 Se3 71.635(7) 4_466 3_667 ?
Se2 Sr1 Se3 141.053(9) 4_466 3_667 ?
V1 Sr1 Se3 105.340(10) 4_566 3_667 ?
Se3 Sr1 Se3 144.593(10) 2_646 3_667 ?
O4 Sr1 V1 21.52(4) 1_556 1_556 ?
O4 Sr1 V1 80.67(4) 4_566 1_556 ?
O1 Sr1 V1 64.46(4) 4_566 1_556 ?
Se1 Sr1 V1 135.375(11) 1_455 1_556 ?
Se1 Sr1 V1 97.471(9) 4_466 1_556 ?
Se2 Sr1 V1 108.840(10) 4_466 1_556 ?
V1 Sr1 V1 71.153(10) 4_566 1_556 ?
Se3 Sr1 V1 136.649(10) 2_646 1_556 ?
Se3 Sr1 V1 61.314(8) 3_667 1_556 ?
O4 Sr1 Ga1 130.42(4) 1_556 2_646 ?
O4 Sr1 Ga1 109.78(4) 4_566 2_646 ?
O1 Sr1 Ga1 91.85(4) 4_566 2_646 ?
Se1 Sr1 Ga1 77.707(8) 1_455 2_646 ?
Se1 Sr1 Ga1 85.973(8) 4_466 2_646 ?
Se2 Sr1 Ga1 40.816(7) 4_466 2_646 ?
V1 Sr1 Ga1 101.077(10) 4_566 2_646 ?
Se3 Sr1 Ga1 37.687(6) 2_646 2_646 ?
Se3 Sr1 Ga1 147.936(9) 3_667 2_646 ?
V1 Sr1 Ga1 146.904(10) 1_556 2_646 ?
O4 Sr1 Ga1 98.89(4) 1_556 4_466 ?
O4 Sr1 Ga1 158.52(4) 4_566 4_466 ?
O1 Sr1 Ga1 118.59(4) 4_566 4_466 ?
Se1 Sr1 Ga1 85.141(8) 1_455 4_466 ?
Se1 Sr1 Ga1 37.895(7) 4_466 4_466 ?
Se2 Sr1 Ga1 39.410(6) 4_466 4_466 ?
V1 Sr1 Ga1 144.558(11) 4_566 4_466 ?
Se3 Sr1 Ga1 87.486(8) 2_646 4_466 ?
Se3 Sr1 Ga1 109.261(8) 3_667 4_466 ?
V1 Sr1 Ga1 119.977(9) 1_556 4_466 ?
Ga1 Sr1 Ga1 49.929(8) 2_646 4_466 ?
O1 Sr2 O4 70.57(5) . 4_566 ?
O1 Sr2 O3 131.62(5) . 3_666 ?
O4 Sr2 O3 128.62(5) 4_566 3_666 ?
O1 Sr2 O1 73.81(6) . 3_666 ?
O4 Sr2 O1 135.47(5) 4_566 3_666 ?
O3 Sr2 O1 63.31(5) 3_666 3_666 ?
O1 Sr2 O2 84.50(5) . 4_566 ?
O4 Sr2 O2 62.92(5) 4_566 4_566 ?
O3 Sr2 O2 143.18(5) 3_666 4_566 ?
O1 Sr2 O2 138.29(5) 3_666 4_566 ?
O1 Sr2 O3 148.41(6) . 1_556 ?
O4 Sr2 O3 81.53(5) 4_566 1_556 ?
O3 Sr2 O3 77.70(6) 3_666 1_556 ?
O1 Sr2 O3 137.75(5) 3_666 1_556 ?
O2 Sr2 O3 69.43(5) 4_566 1_556 ?
O1 Sr2 Se3 119.69(4) . . ?
O4 Sr2 Se3 144.63(4) 4_566 . ?
O3 Sr2 Se3 72.52(4) 3_666 . ?
O1 Sr2 Se3 77.31(4) 3_666 . ?
O2 Sr2 Se3 83.59(4) 4_566 . ?
O3 Sr2 Se3 75.97(4) 1_556 . ?
O1 Sr2 V1 103.75(4) . 3_666 ?
O4 Sr2 V1 143.53(4) 4_566 3_666 ?
O3 Sr2 V1 31.72(4) 3_666 3_666 ?
O1 Sr2 V1 31.68(4) 3_666 3_666 ?
O2 Sr2 V1 153.55(4) 4_566 3_666 ?
O3 Sr2 V1 107.52(4) 1_556 3_666 ?
Se3 Sr2 V1 70.434(10) . 3_666 ?
O1 Sr2 V1 74.79(4) . 4_566 ?
O4 Sr2 V1 31.56(4) 4_566 4_566 ?
O3 Sr2 V1 147.32(4) 3_666 4_566 ?
O1 Sr2 V1 148.11(4) 3_666 4_566 ?
O2 Sr2 V1 31.37(4) 4_566 4_566 ?
O3 Sr2 V1 73.67(4) 1_556 4_566 ?
Se3 Sr2 V1 114.427(11) . 4_566 ?
V1 Sr2 V1 175.074(8) 3_666 4_566 ?
O1 Sr2 Se2 71.77(4) . 1_455 ?
O4 Sr2 Se2 77.29(4) 4_566 1_455 ?
O3 Sr2 Se2 71.50(4) 3_666 1_455 ?
O1 Sr2 Se2 66.70(4) 3_666 1_455 ?
O2 Sr2 Se2 138.72(4) 4_566 1_455 ?
O3 Sr2 Se2 116.88(4) 1_556 1_455 ?
Se3 Sr2 Se2 137.466(9) . 1_455 ?
V1 Sr2 Se2 67.032(9) 3_666 1_455 ?
V1 Sr2 Se2 108.102(10) 4_566 1_455 ?
O1 Sr2 Sr3 121.92(4) . 4_566 ?
O4 Sr2 Sr3 93.01(4) 4_566 4_566 ?
O3 Sr2 Sr3 102.66(4) 3_666 4_566 ?
O1 Sr2 Sr3 128.84(4) 3_666 4_566 ?
O2 Sr2 Sr3 41.14(4) 4_566 4_566 ?
O3 Sr2 Sr3 43.49(4) 1_556 4_566 ?
Se3 Sr2 Sr3 52.104(7) . 4_566 ?
V1 Sr2 Sr3 118.217(10) 3_666 4_566 ?
V1 Sr2 Sr3 66.049(9) 4_566 4_566 ?
Se2 Sr2 Sr3 159.915(8) 1_455 4_566 ?
O1 Sr2 Sr1 43.72(4) . 4_565 ?
O4 Sr2 Sr1 37.92(4) 4_566 4_565 ?
O3 Sr2 Sr1 119.97(4) 3_666 4_565 ?
O1 Sr2 Sr1 97.55(4) 3_666 4_565 ?
O2 Sr2 Sr1 90.08(4) 4_566 4_565 ?
O3 Sr2 Sr1 116.48(4) 1_556 4_565 ?
Se3 Sr2 Sr1 163.015(8) . 4_565 ?
V1 Sr2 Sr1 113.401(10) 3_666 4_565 ?
V1 Sr2 Sr1 62.228(9) 4_566 4_565 ?
Se2 Sr2 Sr1 49.506(6) 1_455 4_565 ?
Sr3 Sr2 Sr1 128.260(8) 4_566 4_565 ?
O2 Sr3 O2 97.15(5) . 4_566 ?
O2 Sr3 O3 70.91(5) . 4_566 ?
O2 Sr3 O3 62.86(5) 4_566 4_566 ?
O2 Sr3 Se1 131.70(4) . . ?
O2 Sr3 Se1 76.79(4) 4_566 . ?
O3 Sr3 Se1 136.94(4) 4_566 . ?
O2 Sr3 Se1 76.41(4) . 4_565 ?
O2 Sr3 Se1 144.21(4) 4_566 4_565 ?
O3 Sr3 Se1 140.70(4) 4_566 4_565 ?
Se1 Sr3 Se1 81.692(8) . 4_565 ?
O2 Sr3 Se3 86.63(4) . 4_565 ?
O2 Sr3 Se3 135.82(4) 4_566 4_565 ?
O3 Sr3 Se3 77.35(4) 4_566 4_565 ?
Se1 Sr3 Se3 130.835(10) . 4_565 ?
Se1 Sr3 Se3 79.547(8) 4_565 4_565 ?
O2 Sr3 V1 85.30(4) . 4_566 ?
O2 Sr3 V1 31.45(4) 4_566 4_566 ?
O3 Sr3 V1 31.56(4) 4_566 4_566 ?
Se1 Sr3 V1 106.415(10) . 4_566 ?
Se1 Sr3 V1 160.558(12) 4_565 4_566 ?
Se3 Sr3 V1 106.211(11) 4_565 4_566 ?
O2 Sr3 Se2 149.83(4) . 2_746 ?
O2 Sr3 Se2 75.32(4) 4_566 2_746 ?
O3 Sr3 Se2 79.87(4) 4_566 2_746 ?
Se1 Sr3 Se2 75.822(8) . 2_746 ?
Se1 Sr3 Se2 126.322(9) 4_565 2_746 ?
Se3 Sr3 Se2 79.709(9) 4_565 2_746 ?
V1 Sr3 Se2 73.112(9) 4_566 2_746 ?
O2 Sr3 Ga1 77.52(4) . 4_565 ?
O2 Sr3 Ga1 172.68(4) 4_566 4_565 ?
O3 Sr3 Ga1 110.29(4) 4_566 4_565 ?
Se1 Sr3 Ga1 110.496(9) . 4_565 ?
Se1 Sr3 Ga1 39.847(7) 4_565 4_565 ?
Se3 Sr3 Ga1 39.746(7) 4_565 4_565 ?
V1 Sr3 Ga1 141.833(11) 4_566 4_565 ?
Se2 Sr3 Ga1 106.734(9) 2_746 4_565 ?
O2 Sr3 Sr2 43.02(4) . 4_565 ?
O2 Sr3 Sr2 101.48(4) 4_566 4_565 ?
O3 Sr3 Sr2 43.58(4) 4_566 4_565 ?
Se1 Sr3 Sr2 174.502(10) . 4_565 ?
Se1 Sr3 Sr2 97.219(8) 4_565 4_565 ?
Se3 Sr3 Sr2 53.853(7) 4_565 4_565 ?
V1 Sr3 Sr2 72.987(9) 4_566 4_565 ?
Se2 Sr3 Sr2 108.930(9) 2_746 4_565 ?
Ga1 Sr3 Sr2 71.194(7) 4_565 4_565 ?
O2 Sr3 V1 18.82(4) . . ?
O2 Sr3 V1 78.37(4) 4_566 . ?
O3 Sr3 V1 62.93(4) 4_566 . ?
Se1 Sr3 V1 124.606(11) . . ?
Se1 Sr3 V1 91.152(9) 4_565 . ?
Se3 Sr3 V1 100.859(10) 4_565 . ?
V1 Sr3 V1 69.627(9) 4_566 . ?
Se2 Sr3 V1 141.312(9) 2_746 . ?
Ga1 Sr3 V1 96.332(9) 4_565 . ?
Sr2 Sr3 V1 49.935(7) 4_565 . ?
O2 Sr3 Sr3 34.27(4) . 4_565 ?
O2 Sr3 Sr3 115.36(4) 4_566 4_565 ?
O3 Sr3 Sr3 105.12(4) 4_566 4_565 ?
Se1 Sr3 Sr3 105.238(9) . 4_565 ?
Se1 Sr3 Sr3 44.513(6) 4_565 4_565 ?
Se3 Sr3 Sr3 92.031(7) 4_565 4_565 ?
V1 Sr3 Sr3 116.112(9) 4_566 4_565 ?
Se2 Sr3 Sr3 169.298(8) 2_746 4_565 ?
Ga1 Sr3 Sr3 62.755(6) 4_565 4_565 ?
Sr2 Sr3 Sr3 70.636(5) 4_565 4_565 ?
V1 Sr3 Sr3 46.714(7) . 4_565 ?
Ga1 Se1 Sr3 101.400(12) . . ?
Ga1 Se1 Sr1 130.274(12) . 1_655 ?
Sr3 Se1 Sr1 128.198(11) . 1_655 ?
Ga1 Se1 Sr3 83.250(10) . 4_566 ?
Sr3 Se1 Sr3 89.708(9) . 4_566 ?
Sr1 Se1 Sr3 98.618(9) 1_655 4_566 ?
Ga1 Se1 Sr1 87.604(10) . 4_665 ?
Sr3 Se1 Sr1 98.487(9) . 4_665 ?
Sr1 Se1 Sr1 82.367(8) 1_655 4_665 ?
Sr3 Se1 Sr1 168.781(11) 4_566 4_665 ?
Ga1 Se2 Ga1 80.907(12) . 3_766 ?
Ga1 Se2 Sr1 82.915(10) . 4_665 ?
Ga1 Se2 Sr1 81.369(10) 3_766 4_665 ?
Ga1 Se2 Sr3 95.907(11) . 2_756 ?
Ga1 Se2 Sr3 139.734(12) 3_766 2_756 ?
Sr1 Se2 Sr3 138.430(10) 4_665 2_756 ?
Ga1 Se2 Sr2 126.392(11) . 1_655 ?
Ga1 Se2 Sr2 133.336(11) 3_766 1_655 ?
Sr1 Se2 Sr2 67.963(7) 4_665 1_655 ?
Sr3 Se2 Sr2 80.317(8) 2_756 1_655 ?
Ga1 Se3 Sr3 81.107(10) . 4_566 ?
Ga1 Se3 Sr2 101.469(12) . . ?
Sr3 Se3 Sr2 74.044(8) 4_566 . ?
Ga1 Se3 Sr1 80.488(10) . 2_656 ?
Sr3 Se3 Sr1 150.806(10) 4_566 2_656 ?
Sr2 Se3 Sr1 87.671(8) . 2_656 ?
Ga1 Se3 Sr1 132.717(12) . 3_667 ?
Sr3 Se3 Sr1 136.637(10) 4_566 3_667 ?
Sr2 Se3 Sr1 114.324(9) . 3_667 ?
Sr1 Se3 Sr1 71.568(6) 2_656 3_667 ?
Se1 Ga1 Se3 115.963(13) . . ?
Se1 Ga1 Se2 104.089(13) . . ?
Se3 Ga1 Se2 123.460(15) . . ?
Se1 Ga1 Se2 108.863(13) . 3_766 ?
Se3 Ga1 Se2 103.439(13) . 3_766 ?
Se2 Ga1 Se2 99.092(12) . 3_766 ?
Se1 Ga1 Sr3 56.903(8) . 4_566 ?
Se3 Ga1 Sr3 59.148(9) . 4_566 ?
Se2 Ga1 Sr3 140.945(13) . 4_566 ?
Se2 Ga1 Sr3 118.824(12) 3_766 4_566 ?
Se1 Ga1 Sr1 162.566(13) . 2_656 ?
Se3 Ga1 Sr1 61.825(9) . 2_656 ?
Se2 Ga1 Sr1 89.936(10) . 2_656 ?
Se2 Ga1 Sr1 57.816(9) 3_766 2_656 ?
Sr3 Ga1 Sr1 117.110(9) 4_566 2_656 ?
Se1 Ga1 Sr1 54.501(8) . 4_665 ?
Se3 Ga1 Sr1 167.228(13) . 4_665 ?
Se2 Ga1 Sr1 57.674(9) . 4_665 ?
Se2 Ga1 Sr1 88.470(10) 3_766 4_665 ?
Sr3 Ga1 Sr1 111.134(9) 4_566 4_665 ?
Sr1 Ga1 Sr1 130.070(8) 2_656 4_665 ?
O1 V1 O2 115.91(8) . . ?
O1 V1 O3 106.67(9) . . ?
O2 V1 O3 106.28(8) . . ?
O1 V1 O4 106.58(8) . . ?
O2 V1 O4 104.83(9) . . ?
O3 V1 O4 117.01(8) . . ?
O1 V1 Sr2 54.21(6) . 3_666 ?
O2 V1 Sr2 130.68(6) . 3_666 ?
O3 V1 Sr2 52.66(6) . 3_666 ?
O4 V1 Sr2 124.49(6) . 3_666 ?
O1 V1 Sr3 122.16(6) . 4_565 ?
O2 V1 Sr3 52.52(6) . 4_565 ?
O3 V1 Sr3 54.10(6) . 4_565 ?
O4 V1 Sr3 131.16(6) . 4_565 ?
Sr2 V1 Sr3 89.651(11) 3_666 4_565 ?
O1 V1 Sr2 127.68(6) . 4_565 ?
O2 V1 Sr2 53.33(6) . 4_565 ?
O3 V1 Sr2 125.65(6) . 4_565 ?
O4 V1 Sr2 51.53(6) . 4_565 ?
Sr2 V1 Sr2 175.376(14) 3_666 4_565 ?
Sr3 V1 Sr2 92.152(11) 4_565 4_565 ?
O1 V1 Sr1 56.94(6) . 4_565 ?
O2 V1 Sr1 128.13(6) . 4_565 ?
O3 V1 Sr1 125.36(6) . 4_565 ?
O4 V1 Sr1 49.78(5) . 4_565 ?
Sr2 V1 Sr1 89.360(11) 3_666 4_565 ?
Sr3 V1 Sr1 178.967(15) 4_565 4_565 ?
Sr2 V1 Sr1 88.856(11) 4_565 4_565 ?
O1 V1 Sr1 121.48(6) . 1_554 ?
O2 V1 Sr1 114.69(6) . 1_554 ?
O3 V1 Sr1 85.13(6) . 1_554 ?
O4 V1 Sr1 31.96(6) . 1_554 ?
Sr2 V1 Sr1 107.598(12) 3_666 1_554 ?
Sr3 V1 Sr1 111.156(12) 4_565 1_554 ?
Sr2 V1 Sr1 67.778(9) 4_565 1_554 ?
Sr1 V1 Sr1 69.447(9) 4_565 1_554 ?
O1 V1 Sr3 88.24(6) . . ?
O2 V1 Sr3 28.64(6) . . ?
O3 V1 Sr3 124.61(6) . . ?
O4 V1 Sr3 108.27(6) . . ?
Sr2 V1 Sr3 120.605(12) 3_666 . ?
Sr3 V1 Sr3 72.553(9) 4_565 . ?
Sr2 V1 Sr3 64.015(9) 4_565 . ?
Sr1 V1 Sr3 107.722(11) 4_565 . ?
Sr1 V1 Sr3 131.774(12) 1_554 . ?
V1 O1 Sr2 151.89(9) . . ?
V1 O1 Sr2 94.11(7) . 3_666 ?
Sr2 O1 Sr2 106.19(6) . 3_666 ?
V1 O1 Sr1 91.72(7) . 4_565 ?
Sr2 O1 Sr1 96.11(5) . 4_565 ?
Sr2 O1 Sr1 116.69(6) 3_666 4_565 ?
V1 O2 Sr3 132.54(9) . . ?
V1 O2 Sr3 96.03(7) . 4_565 ?
Sr3 O2 Sr3 112.35(6) . 4_565 ?
V1 O2 Sr2 95.30(7) . 4_565 ?
Sr3 O2 Sr2 95.84(6) . 4_565 ?
Sr3 O2 Sr2 127.89(7) 4_565 4_565 ?
V1 O3 Sr2 95.62(7) . 3_666 ?
V1 O3 Sr3 94.34(7) . 4_565 ?
Sr2 O3 Sr3 122.10(7) 3_666 4_565 ?
V1 O3 Sr2 153.12(9) . 1_554 ?
Sr2 O3 Sr2 102.30(6) 3_666 1_554 ?
Sr3 O3 Sr2 92.92(5) 4_565 1_554 ?
V1 O4 Sr1 126.53(8) . 1_554 ?
V1 O4 Sr1 98.89(7) . 4_565 ?
Sr1 O4 Sr1 107.13(6) 1_554 4_565 ?
V1 O4 Sr2 96.91(7) . 4_565 ?
Sr1 O4 Sr2 102.51(6) 1_554 4_565 ?
Sr1 O4 Sr2 127.42(7) 4_565 4_565 ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_4382
_database_code_depnum_ccdc_archive 'CCDC 2174301'
loop_
_audit_author_name
_audit_author_address
'ruiqi Wang'
;Peking University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-20 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            'Ga0.62 In0.38 O4 Se3 Sr3 V'
_chemical_formula_weight         701.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

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

_cell_length_a                   7.8172(3)
_cell_length_b                   9.9650(3)
_cell_length_c                   12.9466(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1008.52(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    5470
_cell_measurement_theta_min      3.1600
_cell_measurement_theta_max      30.2190

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.620
_exptl_crystal_F_000             1235
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    29.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12428
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         30.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2780
_reflns_number_gt                2559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00144(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2780
_refine_ls_number_parameters     134
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Sr1 Sr 0.0000 0.54389(7) 0.25928(8) 0.00593(18) Uani 1 2 d S T P . .
Sr2 Sr 0.5000 0.47930(10) 0.63772(7) 0.0061(2) Uani 1 2 d S T P . .
Sr3 Sr 0.25046(7) 0.23311(6) 0.38644(5) 0.00494(14) Uani 1 1 d . . . . .
Sr4 Sr 0.24889(8) 0.78955(7) 0.50273(5) 0.00529(14) Uani 1 1 d . . . . .
Ga1 Ga 0.5000 0.04597(8) 0.66671(7) 0.0057(3) Uani 0.610(11) 2 d S T P . .
Ga2 Ga 0.0000 0.04505(8) 0.67028(8) 0.0064(3) Uani 0.636(11) 2 d S T P . .
In1 In 0.5000 0.04597(8) 0.66671(7) 0.0057(3) Uani 0.390(11) 2 d S T P . .
In2 In 0.0000 0.04505(8) 0.67028(8) 0.0064(3) Uani 0.364(11) 2 d S T P . .
Se1 Se 0.0000 -0.20034(10) 0.70037(6) 0.0060(2) Uani 1 2 d S T P . .
Se2 Se 0.5000 0.02701(8) 0.47804(8) 0.00654(19) Uani 1 2 d S T P . .
Se3 Se 0.0000 0.03266(8) 0.48097(7) 0.00641(19) Uani 1 2 d S T P . .
Se4 Se 0.5000 -0.19877(9) 0.70301(7) 0.0057(2) Uani 1 2 d S T P . .
Se5 Se 0.25040(8) 0.17097(8) 0.74006(6) 0.01319(17) Uani 1 1 d . . . . .
V1 V 0.5000 0.50449(17) 0.38663(14) 0.0038(3) Uani 1 2 d S T P . .
V2 V 0.0000 0.50740(19) 0.51088(14) 0.0039(3) Uani 1 2 d S T P . .
O1 O 0.3238(6) 0.4957(5) 0.3087(4) 0.0079(9) Uani 1 1 d . . . . .
O2 O 0.0000 0.6555(6) 0.4389(5) 0.0059(13) Uani 1 2 d S T P . .
O3 O 0.0000 0.3826(6) 0.4191(5) 0.0072(14) Uani 1 2 d S T P . .
O4 O 0.1768(6) 0.5020(5) 0.5873(4) 0.0089(9) Uani 1 1 d . . . . .
O5 O 0.5000 0.3646(6) 0.4638(6) 0.0058(13) Uani 1 2 d S T P . .
O6 O 0.5000 0.6393(6) 0.4711(5) 0.0063(14) 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 O2 2.578(7) . ?
Sr1 O3 2.620(7) . ?
Sr1 O1 2.655(5) . ?
Sr1 O1 2.655(5) 4 ?
Sr1 O4 2.661(5) 2_564 ?
Sr1 O4 2.661(5) 3_564 ?
Sr1 V2 3.256(2) 2_564 ?
Sr1 V2 3.278(2) . ?
Sr1 Se5 3.4593(10) 3_564 ?
Sr1 Se5 3.4593(10) 2_564 ?
Sr1 Se1 3.5073(12) 2_554 ?
Sr1 Sr3 4.0168(9) . ?
Sr2 O5 2.525(7) . ?
Sr2 O4 2.619(5) . ?
Sr2 O4 2.619(5) 4_655 ?
Sr2 O1 2.619(5) 2_665 ?
Sr2 O1 2.619(5) 3_565 ?
Sr2 O6 2.683(7) . ?
Sr2 V1 3.2265(19) 2_665 ?
Sr2 V1 3.2605(19) . ?
Sr2 Se4 3.3176(14) 1_565 ?
Sr2 Sr4 4.0578(11) . ?
Sr2 Sr4 4.0578(11) 4_655 ?
Sr2 Sr1 4.2199(4) 2_665 ?
Sr3 O3 2.496(4) . ?
Sr3 O5 2.554(4) . ?
Sr3 O1 2.861(5) . ?
Sr3 Se3 3.0530(9) . ?
Sr3 Se2 3.0708(9) . ?
Sr3 Se4 3.0923(9) 2_654 ?
Sr3 Se1 3.1214(9) 2_554 ?
Sr3 V1 3.3344(15) . ?
Sr3 V2 3.7282(17) . ?
Sr3 Sr3 3.9014(11) 4_655 ?
Sr3 Sr3 3.9158(11) 4 ?
Sr4 O2 2.501(4) . ?
Sr4 O6 2.503(4) . ?
Sr4 Se2 3.0911(9) 1_565 ?
Sr4 O4 3.118(5) . ?
Sr4 Se3 3.1199(9) 1_565 ?
Sr4 Se1 3.2160(9) 1_565 ?
Sr4 Se4 3.2543(9) 1_565 ?
Sr4 V2 3.4208(17) . ?
Sr4 Se5 3.4234(10) 3_564 ?
Sr4 V1 3.7659(16) . ?
Sr4 In1 3.8587(10) 1_565 ?
Sr4 Ga1 3.8587(10) 1_565 ?
Ga1 Se2 2.4499(13) . ?
Ga1 Se4 2.4836(12) . ?
Ga1 Se5 2.5021(8) . ?
Ga1 Se5 2.5021(8) 4_655 ?
Ga1 Sr4 3.8587(10) 1_545 ?
Ga1 Sr4 3.8587(10) 4_645 ?
Ga2 Se3 2.4540(13) . ?
Ga2 Se1 2.4762(12) . ?
Ga2 Se5 2.4945(9) 4 ?
Ga2 Se5 2.4945(9) . ?
Ga2 Sr4 3.8695(10) 4_545 ?
Ga2 Sr4 3.8695(10) 1_545 ?
Se1 Sr3 3.1214(9) 3 ?
Se1 Sr3 3.1214(9) 2 ?
Se1 Sr4 3.2160(9) 4_545 ?
Se1 Sr4 3.2160(9) 1_545 ?
Se1 Sr1 3.5073(12) 2 ?
Se2 Sr3 3.0707(9) 4_655 ?
Se2 Sr4 3.0911(9) 1_545 ?
Se2 Sr4 3.0911(9) 4_645 ?
Se3 Sr3 3.0530(9) 4 ?
Se3 Sr4 3.1199(9) 4_545 ?
Se3 Sr4 3.1199(9) 1_545 ?
Se4 Sr3 3.0922(9) 2_655 ?
Se4 Sr3 3.0922(9) 3 ?
Se4 Sr4 3.2543(9) 1_545 ?
Se4 Sr4 3.2543(9) 4_645 ?
Se4 Sr2 3.3175(14) 1_545 ?
Se5 Sr4 3.4234(10) 3_565 ?
Se5 Sr1 3.4594(10) 2_565 ?
V1 O1 1.709(5) 4_655 ?
V1 O1 1.709(5) . ?
V1 O5 1.715(7) . ?
V1 O6 1.732(7) . ?
V1 Sr2 3.2265(19) 2_664 ?
V1 Sr3 3.3344(15) 4_655 ?
V1 Sr4 3.7659(16) 4_655 ?
V2 O4 1.701(5) 4 ?
V2 O4 1.701(5) . ?
V2 O3 1.720(7) . ?
V2 O2 1.745(7) . ?
V2 Sr1 3.256(2) 2_565 ?
V2 Sr4 3.4208(16) 4 ?
V2 Sr3 3.7283(17) 4 ?
O1 Sr2 2.619(5) 2_664 ?
O2 Sr4 2.501(4) 4 ?
O3 Sr3 2.496(4) 4 ?
O4 Sr1 2.661(5) 2_565 ?
O5 Sr3 2.554(4) 4_655 ?
O6 Sr4 2.503(4) 4_655 ?

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
O2 Sr1 O3 63.4(2) . . ?
O2 Sr1 O1 81.98(11) . . ?
O3 Sr1 O1 72.46(11) . . ?
O2 Sr1 O1 81.98(11) . 4 ?
O3 Sr1 O1 72.46(11) . 4 ?
O1 Sr1 O1 144.9(2) . 4 ?
O2 Sr1 O4 146.02(12) . 2_564 ?
O3 Sr1 O4 123.74(16) . 2_564 ?
O1 Sr1 O4 131.76(15) . 2_564 ?
O1 Sr1 O4 71.05(14) 4 2_564 ?
O2 Sr1 O4 146.02(12) . 3_564 ?
O3 Sr1 O4 123.74(16) . 3_564 ?
O1 Sr1 O4 71.05(14) . 3_564 ?
O1 Sr1 O4 131.76(15) 4 3_564 ?
O4 Sr1 O4 62.6(2) 2_564 3_564 ?
O2 Sr1 V2 163.47(14) . 2_564 ?
O3 Sr1 V2 133.13(15) . 2_564 ?
O1 Sr1 V2 102.11(11) . 2_564 ?
O1 Sr1 V2 102.11(11) 4 2_564 ?
O4 Sr1 V2 31.40(11) 2_564 2_564 ?
O4 Sr1 V2 31.40(11) 3_564 2_564 ?
O2 Sr1 V2 31.92(14) . . ?
O3 Sr1 V2 31.47(15) . . ?
O1 Sr1 V2 74.95(11) . . ?
O1 Sr1 V2 74.95(11) 4 . ?
O4 Sr1 V2 144.36(11) 2_564 . ?
O4 Sr1 V2 144.36(11) 3_564 . ?
V2 Sr1 V2 164.60(3) 2_564 . ?
O2 Sr1 Se5 73.18(11) . 3_564 ?
O3 Sr1 Se5 124.10(11) . 3_564 ?
O1 Sr1 Se5 68.07(11) . 3_564 ?
O1 Sr1 Se5 134.87(11) 4 3_564 ?
O4 Sr1 Se5 112.03(11) 2_564 3_564 ?
O4 Sr1 Se5 77.71(11) 3_564 3_564 ?
V2 Sr1 Se5 93.32(4) 2_564 3_564 ?
V2 Sr1 Se5 99.36(4) . 3_564 ?
O2 Sr1 Se5 73.18(11) . 2_564 ?
O3 Sr1 Se5 124.10(11) . 2_564 ?
O1 Sr1 Se5 134.87(11) . 2_564 ?
O1 Sr1 Se5 68.07(11) 4 2_564 ?
O4 Sr1 Se5 77.71(11) 2_564 2_564 ?
O4 Sr1 Se5 112.03(11) 3_564 2_564 ?
V2 Sr1 Se5 93.32(4) 2_564 2_564 ?
V2 Sr1 Se5 99.36(4) . 2_564 ?
Se5 Sr1 Se5 68.92(3) 3_564 2_564 ?
O2 Sr1 Se1 128.12(14) . 2_554 ?
O3 Sr1 Se1 64.72(15) . 2_554 ?
O1 Sr1 Se1 82.87(11) . 2_554 ?
O1 Sr1 Se1 82.87(11) 4 2_554 ?
O4 Sr1 Se1 69.52(11) 2_564 2_554 ?
O4 Sr1 Se1 69.52(11) 3_564 2_554 ?
V2 Sr1 Se1 68.41(4) 2_564 2_554 ?
V2 Sr1 Se1 96.19(4) . 2_554 ?
Se5 Sr1 Se1 141.82(2) 3_564 2_554 ?
Se5 Sr1 Se1 141.82(2) 2_564 2_554 ?
O2 Sr1 Sr3 87.87(12) . . ?
O3 Sr1 Sr3 37.19(9) . . ?
O1 Sr1 Sr3 45.32(11) . . ?
O1 Sr1 Sr3 103.09(11) 4 . ?
O4 Sr1 Sr3 117.62(11) 2_564 . ?
O4 Sr1 Sr3 87.55(11) 3_564 . ?
V2 Sr1 Sr3 106.49(3) 2_564 . ?
V2 Sr1 Sr3 60.47(3) . . ?
Se5 Sr1 Sr3 112.765(17) 3_564 . ?
Se5 Sr1 Sr3 159.81(4) 2_564 . ?
Se1 Sr1 Sr3 48.440(17) 2_554 . ?
O5 Sr2 O4 79.44(12) . . ?
O5 Sr2 O4 79.44(12) . 4_655 ?
O4 Sr2 O4 149.4(2) . 4_655 ?
O5 Sr2 O1 142.83(13) . 2_665 ?
O4 Sr2 O1 135.21(16) . 2_665 ?
O4 Sr2 O1 72.26(15) 4_655 2_665 ?
O5 Sr2 O1 142.83(13) . 3_565 ?
O4 Sr2 O1 72.26(15) . 3_565 ?
O4 Sr2 O1 135.21(16) 4_655 3_565 ?
O1 Sr2 O1 63.4(2) 2_665 3_565 ?
O5 Sr2 O6 63.36(19) . . ?
O4 Sr2 O6 75.41(11) . . ?
O4 Sr2 O6 75.41(11) 4_655 . ?
O1 Sr2 O6 128.56(15) 2_665 . ?
O1 Sr2 O6 128.56(15) 3_565 . ?
O5 Sr2 V1 155.96(16) . 2_665 ?
O4 Sr2 V1 104.16(11) . 2_665 ?
O4 Sr2 V1 104.16(11) 4_655 2_665 ?
O1 Sr2 V1 31.90(11) 2_665 2_665 ?
O1 Sr2 V1 31.90(11) 3_565 2_665 ?
O6 Sr2 V1 140.68(14) . 2_665 ?
O5 Sr2 V1 31.32(15) . . ?
O4 Sr2 V1 75.21(11) . . ?
O4 Sr2 V1 75.21(11) 4_655 . ?
O1 Sr2 V1 146.66(11) 2_665 . ?
O1 Sr2 V1 146.66(11) 3_565 . ?
O6 Sr2 V1 32.04(14) . . ?
V1 Sr2 V1 172.72(4) 2_665 . ?
O5 Sr2 Se4 131.67(15) . 1_565 ?
O4 Sr2 Se4 88.85(11) . 1_565 ?
O4 Sr2 Se4 88.85(11) 4_655 1_565 ?
O1 Sr2 Se4 72.10(11) 2_665 1_565 ?
O1 Sr2 Se4 72.10(11) 3_565 1_565 ?
O6 Sr2 Se4 68.31(14) . 1_565 ?
V1 Sr2 Se4 72.37(4) 2_665 1_565 ?
V1 Sr2 Se4 100.35(4) . 1_565 ?
O5 Sr2 Sr4 87.75(13) . . ?
O4 Sr2 Sr4 50.22(11) . . ?
O4 Sr2 Sr4 107.06(11) 4_655 . ?
O1 Sr2 Sr4 123.09(11) 2_665 . ?
O1 Sr2 Sr4 92.13(11) 3_565 . ?
O6 Sr2 Sr4 36.95(8) . . ?
V1 Sr2 Sr4 113.08(4) 2_665 . ?
V1 Sr2 Sr4 60.79(3) . . ?
Se4 Sr2 Sr4 51.170(19) 1_565 . ?
O5 Sr2 Sr4 87.75(13) . 4_655 ?
O4 Sr2 Sr4 107.06(11) . 4_655 ?
O4 Sr2 Sr4 50.22(11) 4_655 4_655 ?
O1 Sr2 Sr4 92.13(11) 2_665 4_655 ?
O1 Sr2 Sr4 123.09(11) 3_565 4_655 ?
O6 Sr2 Sr4 36.95(8) . 4_655 ?
V1 Sr2 Sr4 113.08(4) 2_665 4_655 ?
V1 Sr2 Sr4 60.79(3) . 4_655 ?
Se4 Sr2 Sr4 51.170(19) 1_565 4_655 ?
Sr4 Sr2 Sr4 57.86(2) . 4_655 ?
O5 Sr2 Sr1 107.93(4) . 2_665 ?
O4 Sr2 Sr1 172.36(11) . 2_665 ?
O4 Sr2 Sr1 37.28(11) 4_655 2_665 ?
O1 Sr2 Sr1 37.15(11) 2_665 2_665 ?
O1 Sr2 Sr1 100.19(11) 3_565 2_665 ?
O6 Sr2 Sr1 109.42(3) . 2_665 ?
V1 Sr2 Sr1 68.300(14) 2_665 2_665 ?
V1 Sr2 Sr1 112.090(14) . 2_665 ?
Se4 Sr2 Sr1 87.589(19) 1_565 2_665 ?
Sr4 Sr2 Sr1 130.57(3) . 2_665 ?
Sr4 Sr2 Sr1 75.775(17) 4_655 2_665 ?
O3 Sr3 O5 103.09(18) . . ?
O3 Sr3 O1 70.80(17) . . ?
O5 Sr3 O1 61.03(17) . . ?
O3 Sr3 Se3 79.60(13) . . ?
O5 Sr3 Se3 131.93(16) . . ?
O1 Sr3 Se3 150.20(10) . . ?
O3 Sr3 Se2 146.30(16) . . ?
O5 Sr3 Se2 72.94(13) . . ?
O1 Sr3 Se2 128.32(10) . . ?
Se3 Sr3 Se2 79.34(2) . . ?
O3 Sr3 Se4 133.71(15) . 2_654 ?
O5 Sr3 Se4 82.88(13) . 2_654 ?
O1 Sr3 Se4 72.83(10) . 2_654 ?
Se3 Sr3 Se4 129.79(3) . 2_654 ?
Se2 Sr3 Se4 79.74(3) . 2_654 ?
O3 Sr3 Se1 72.61(14) . 2_554 ?
O5 Sr3 Se1 146.63(16) . 2_554 ?
O1 Sr3 Se1 87.13(10) . 2_554 ?
Se3 Sr3 Se1 80.72(3) . 2_554 ?
Se2 Sr3 Se1 128.80(3) . 2_554 ?
Se4 Sr3 Se1 77.96(2) 2_654 2_554 ?
O3 Sr3 V1 88.56(12) . . ?
O5 Sr3 V1 30.33(15) . . ?
O1 Sr3 V1 30.84(10) . . ?
Se3 Sr3 V1 154.89(4) . . ?
Se2 Sr3 V1 99.82(3) . . ?
Se4 Sr3 V1 73.82(3) 2_654 . ?
Se1 Sr3 V1 116.89(4) 2_554 . ?
O3 Sr3 V2 22.69(13) . . ?
O5 Sr3 V2 81.70(11) . . ?
O1 Sr3 V2 65.59(10) . . ?
Se3 Sr3 V2 88.26(3) . . ?
Se2 Sr3 V2 131.08(4) . . ?
Se4 Sr3 V2 138.10(4) 2_654 . ?
Se1 Sr3 V2 94.63(3) 2_554 . ?
V1 Sr3 V2 73.28(3) . . ?
O3 Sr3 Sr3 141.66(12) . 4_655 ?
O5 Sr3 Sr3 40.21(11) . 4_655 ?
O1 Sr3 Sr3 78.44(10) . 4_655 ?
Se3 Sr3 Sr3 129.889(15) . 4_655 ?
Se2 Sr3 Sr3 50.562(15) . 4_655 ?
Se4 Sr3 Sr3 50.889(15) 2_654 4_655 ?
Se1 Sr3 Sr3 128.847(15) 2_554 4_655 ?
V1 Sr3 Sr3 54.20(2) . 4_655 ?
V2 Sr3 Sr3 121.679(17) . 4_655 ?
O3 Sr3 Sr3 38.34(12) . 4 ?
O5 Sr3 Sr3 139.79(11) . 4 ?
O1 Sr3 Sr3 101.56(10) . 4 ?
Se3 Sr3 Sr3 50.111(15) . 4 ?
Se2 Sr3 Sr3 129.438(15) . 4 ?
Se4 Sr3 Sr3 129.111(15) 2_654 4 ?
Se1 Sr3 Sr3 51.153(15) 2_554 4 ?
V1 Sr3 Sr3 125.80(2) . 4 ?
V2 Sr3 Sr3 58.322(17) . 4 ?
Sr3 Sr3 Sr3 180.0 4_655 4 ?
O3 Sr3 Sr1 39.38(15) . . ?
O5 Sr3 Sr1 97.89(13) . . ?
O1 Sr3 Sr1 41.28(10) . . ?
Se3 Sr3 Sr1 110.86(2) . . ?
Se2 Sr3 Sr1 169.60(2) . . ?
Se4 Sr3 Sr1 94.48(2) 2_654 . ?
Se1 Sr3 Sr1 57.22(2) 2_554 . ?
V1 Sr3 Sr1 70.13(2) . . ?
V2 Sr3 Sr1 49.90(3) . . ?
Sr3 Sr3 Sr1 119.172(10) 4_655 . ?
Sr3 Sr3 Sr1 60.828(10) 4 . ?
O2 Sr4 O6 103.67(18) . . ?
O2 Sr4 Se2 150.34(15) . 1_565 ?
O6 Sr4 Se2 86.74(12) . 1_565 ?
O2 Sr4 O4 58.97(17) . . ?
O6 Sr4 O4 69.48(16) . . ?
Se2 Sr4 O4 148.69(10) 1_565 . ?
O2 Sr4 Se3 84.25(11) . 1_565 ?
O6 Sr4 Se3 159.87(15) . 1_565 ?
Se2 Sr4 Se3 78.01(2) 1_565 1_565 ?
O4 Sr4 Se3 129.23(9) . 1_565 ?
O2 Sr4 Se1 78.98(15) . 1_565 ?
O6 Sr4 Se1 128.58(16) . 1_565 ?
Se2 Sr4 Se1 116.26(3) 1_565 1_565 ?
O4 Sr4 Se1 68.91(9) . 1_565 ?
Se3 Sr4 Se1 70.75(3) 1_565 1_565 ?
O2 Sr4 Se4 138.74(15) . 1_565 ?
O6 Sr4 Se4 71.27(14) . 1_565 ?
Se2 Sr4 Se4 70.85(3) 1_565 1_565 ?
O4 Sr4 Se4 82.08(10) . 1_565 ?
Se3 Sr4 Se4 114.86(3) 1_565 1_565 ?
Se1 Sr4 Se4 74.327(18) 1_565 1_565 ?
O2 Sr4 V2 29.37(15) . . ?
O6 Sr4 V2 87.67(12) . . ?
Se2 Sr4 V2 173.50(4) 1_565 . ?
O4 Sr4 V2 29.69(10) . . ?
Se3 Sr4 V2 106.64(3) 1_565 . ?
Se1 Sr4 V2 69.95(4) 1_565 . ?
Se4 Sr4 V2 110.36(4) 1_565 . ?
O2 Sr4 Se5 74.68(16) . 3_564 ?
O6 Sr4 Se5 84.45(16) . 3_564 ?
Se2 Sr4 Se5 78.88(3) 1_565 3_564 ?
O4 Sr4 Se5 117.06(10) . 3_564 ?
Se3 Sr4 Se5 79.82(3) 1_565 3_564 ?
Se1 Sr4 Se5 142.08(3) 1_565 3_564 ?
Se4 Sr4 Se5 141.75(3) 1_565 3_564 ?
V2 Sr4 Se5 97.30(4) . 3_564 ?
O2 Sr4 V1 82.57(11) . . ?
O6 Sr4 V1 22.25(13) . . ?
Se2 Sr4 V1 101.84(3) 1_565 . ?
O4 Sr4 V1 62.69(10) . . ?
Se3 Sr4 V1 151.01(4) 1_565 . ?
Se1 Sr4 V1 131.04(4) 1_565 . ?
Se4 Sr4 V1 91.75(3) 1_565 . ?
V2 Sr4 V1 71.87(3) . . ?
Se5 Sr4 V1 71.84(3) 3_564 . ?
O2 Sr4 In1 158.65(13) . 1_565 ?
O6 Sr4 In1 95.01(12) . 1_565 ?
Se2 Sr4 In1 39.37(2) 1_565 1_565 ?
O4 Sr4 In1 120.48(10) . 1_565 ?
Se3 Sr4 In1 81.53(2) 1_565 1_565 ?
Se1 Sr4 In1 81.33(2) 1_565 1_565 ?
Se4 Sr4 In1 39.74(2) 1_565 1_565 ?
V2 Sr4 In1 144.75(4) . 1_565 ?
Se5 Sr4 In1 117.95(3) 3_564 1_565 ?
V1 Sr4 In1 117.00(2) . 1_565 ?
O2 Sr4 Ga1 158.65(13) . 1_565 ?
O6 Sr4 Ga1 95.01(12) . 1_565 ?
Se2 Sr4 Ga1 39.37(2) 1_565 1_565 ?
O4 Sr4 Ga1 120.48(10) . 1_565 ?
Se3 Sr4 Ga1 81.53(2) 1_565 1_565 ?
Se1 Sr4 Ga1 81.33(2) 1_565 1_565 ?
Se4 Sr4 Ga1 39.74(2) 1_565 1_565 ?
V2 Sr4 Ga1 144.75(4) . 1_565 ?
Se5 Sr4 Ga1 117.95(3) 3_564 1_565 ?
V1 Sr4 Ga1 117.00(2) . 1_565 ?
In1 Sr4 Ga1 0.0 1_565 1_565 ?
Se2 Ga1 Se4 96.49(4) . . ?
Se2 Ga1 Se5 114.63(3) . . ?
Se4 Ga1 Se5 114.65(3) . . ?
Se2 Ga1 Se5 114.63(3) . 4_655 ?
Se4 Ga1 Se5 114.65(3) . 4_655 ?
Se5 Ga1 Se5 102.49(4) . 4_655 ?
Se2 Ga1 Sr4 53.16(2) . 1_545 ?
Se4 Ga1 Sr4 56.90(2) . 1_545 ?
Se5 Ga1 Sr4 98.15(2) . 1_545 ?
Se5 Ga1 Sr4 159.26(3) 4_655 1_545 ?
Se2 Ga1 Sr4 53.16(2) . 4_645 ?
Se4 Ga1 Sr4 56.90(2) . 4_645 ?
Se5 Ga1 Sr4 159.26(3) . 4_645 ?
Se5 Ga1 Sr4 98.15(2) 4_655 4_645 ?
Sr4 Ga1 Sr4 61.16(2) 1_545 4_645 ?
Se3 Ga2 Se1 96.17(4) . . ?
Se3 Ga2 Se5 112.77(3) . 4 ?
Se1 Ga2 Se5 116.09(3) . 4 ?
Se3 Ga2 Se5 112.77(3) . . ?
Se1 Ga2 Se5 116.09(3) . . ?
Se5 Ga2 Se5 103.39(4) 4 . ?
Se3 Ga2 Sr4 53.63(2) . 4_545 ?
Se1 Ga2 Sr4 55.84(2) . 4_545 ?
Se5 Ga2 Sr4 98.02(2) 4 4_545 ?
Se5 Ga2 Sr4 158.22(3) . 4_545 ?
Se3 Ga2 Sr4 53.63(2) . 1_545 ?
Se1 Ga2 Sr4 55.84(2) . 1_545 ?
Se5 Ga2 Sr4 158.22(3) 4 1_545 ?
Se5 Ga2 Sr4 98.02(2) . 1_545 ?
Sr4 Ga2 Sr4 60.37(2) 4_545 1_545 ?
Ga2 Se1 Sr3 102.99(3) . 3 ?
Ga2 Se1 Sr3 102.99(3) . 2 ?
Sr3 Se1 Sr3 77.70(3) 3 2 ?
Ga2 Se1 Sr4 84.59(3) . 4_545 ?
Sr3 Se1 Sr4 171.98(4) 3 4_545 ?
Sr3 Se1 Sr4 103.373(18) 2 4_545 ?
Ga2 Se1 Sr4 84.59(3) . 1_545 ?
Sr3 Se1 Sr4 103.373(18) 3 1_545 ?
Sr3 Se1 Sr4 171.98(4) 2 1_545 ?
Sr4 Se1 Sr4 74.45(3) 4_545 1_545 ?
Ga2 Se1 Sr1 176.49(4) . 2 ?
Sr3 Se1 Sr1 74.34(2) 3 2 ?
Sr3 Se1 Sr1 74.34(2) 2 2 ?
Sr4 Se1 Sr1 98.19(3) 4_545 2 ?
Sr4 Se1 Sr1 98.19(3) 1_545 2 ?
Ga1 Se2 Sr3 109.48(3) . 4_655 ?
Ga1 Se2 Sr3 109.48(3) . . ?
Sr3 Se2 Sr3 78.88(3) 4_655 . ?
Ga1 Se2 Sr4 87.47(3) . 1_545 ?
Sr3 Se2 Sr4 162.81(4) 4_655 1_545 ?
Sr3 Se2 Sr4 98.54(2) . 1_545 ?
Ga1 Se2 Sr4 87.47(3) . 4_645 ?
Sr3 Se2 Sr4 98.541(19) 4_655 4_645 ?
Sr3 Se2 Sr4 162.81(4) . 4_645 ?
Sr4 Se2 Sr4 78.85(3) 1_545 4_645 ?
Ga2 Se3 Sr3 111.56(3) . . ?
Ga2 Se3 Sr3 111.56(3) . 4 ?
Sr3 Se3 Sr3 79.78(3) . 4 ?
Ga2 Se3 Sr4 87.07(3) . 4_545 ?
Sr3 Se3 Sr4 160.76(4) . 4_545 ?
Sr3 Se3 Sr4 98.30(2) 4 4_545 ?
Ga2 Se3 Sr4 87.07(3) . 1_545 ?
Sr3 Se3 Sr4 98.30(2) . 1_545 ?
Sr3 Se3 Sr4 160.76(4) 4 1_545 ?
Sr4 Se3 Sr4 77.16(3) 4_545 1_545 ?
Ga1 Se4 Sr3 104.71(3) . 2_655 ?
Ga1 Se4 Sr3 104.71(3) . 3 ?
Sr3 Se4 Sr3 78.22(3) 2_655 3 ?
Ga1 Se4 Sr4 83.36(3) . 1_545 ?
Sr3 Se4 Sr4 171.29(4) 2_655 1_545 ?
Sr3 Se4 Sr4 103.147(18) 3 1_545 ?
Ga1 Se4 Sr4 83.36(3) . 4_645 ?
Sr3 Se4 Sr4 103.147(18) 2_655 4_645 ?
Sr3 Se4 Sr4 171.29(4) 3 4_645 ?
Sr4 Se4 Sr4 74.20(3) 1_545 4_645 ?
Ga1 Se4 Sr2 154.33(5) . 1_545 ?
Sr3 Se4 Sr2 95.09(3) 2_655 1_545 ?
Sr3 Se4 Sr2 95.09(3) 3 1_545 ?
Sr4 Se4 Sr2 76.26(3) 1_545 1_545 ?
Sr4 Se4 Sr2 76.26(3) 4_645 1_545 ?
Ga2 Se5 Ga1 102.95(3) . . ?
Ga2 Se5 Sr4 114.51(3) . 3_565 ?
Ga1 Se5 Sr4 115.91(3) . 3_565 ?
Ga2 Se5 Sr1 89.73(3) . 2_565 ?
Ga1 Se5 Sr1 151.34(4) . 2_565 ?
Sr4 Se5 Sr1 80.34(3) 3_565 2_565 ?
O1 V1 O1 107.4(3) 4_655 . ?
O1 V1 O5 107.6(2) 4_655 . ?
O1 V1 O5 107.6(2) . . ?
O1 V1 O6 114.3(2) 4_655 . ?
O1 V1 O6 114.4(2) . . ?
O5 V1 O6 105.2(3) . . ?
O1 V1 Sr2 54.07(17) 4_655 2_664 ?
O1 V1 Sr2 54.07(17) . 2_664 ?
O5 V1 Sr2 128.5(2) . 2_664 ?
O6 V1 Sr2 126.3(2) . 2_664 ?
O1 V1 Sr2 125.76(17) 4_655 . ?
O1 V1 Sr2 125.76(17) . . ?
O5 V1 Sr2 50.0(2) . . ?
O6 V1 Sr2 55.3(2) . . ?
Sr2 V1 Sr2 178.45(6) 2_664 . ?
O1 V1 Sr3 115.42(18) 4_655 . ?
O1 V1 Sr3 59.11(17) . . ?
O5 V1 Sr3 48.79(15) . . ?
O6 V1 Sr3 129.01(16) . . ?
Sr2 V1 Sr3 92.29(4) 2_664 . ?
Sr2 V1 Sr3 86.46(4) . . ?
O1 V1 Sr3 59.11(17) 4_655 4_655 ?
O1 V1 Sr3 115.42(18) . 4_655 ?
O5 V1 Sr3 48.79(15) . 4_655 ?
O6 V1 Sr3 129.01(16) . 4_655 ?
Sr2 V1 Sr3 92.29(4) 2_664 4_655 ?
Sr2 V1 Sr3 86.46(4) . 4_655 ?
Sr3 V1 Sr3 71.61(4) . 4_655 ?
O1 V1 Sr4 133.97(18) 4_655 . ?
O1 V1 Sr4 81.62(17) . . ?
O5 V1 Sr4 112.4(2) . . ?
O6 V1 Sr4 33.18(7) . . ?
Sr2 V1 Sr4 111.15(5) 2_664 . ?
Sr2 V1 Sr4 70.13(3) . . ?
Sr3 V1 Sr4 107.88(2) . . ?
Sr3 V1 Sr4 156.49(6) 4_655 . ?
O1 V1 Sr4 81.62(17) 4_655 4_655 ?
O1 V1 Sr4 133.97(18) . 4_655 ?
O5 V1 Sr4 112.4(2) . 4_655 ?
O6 V1 Sr4 33.18(7) . 4_655 ?
Sr2 V1 Sr4 111.15(5) 2_664 4_655 ?
Sr2 V1 Sr4 70.13(3) . 4_655 ?
Sr3 V1 Sr4 156.49(6) . 4_655 ?
Sr3 V1 Sr4 107.88(2) 4_655 4_655 ?
Sr4 V1 Sr4 62.83(3) . 4_655 ?
O4 V2 O4 108.8(4) 4 . ?
O4 V2 O3 112.3(2) 4 . ?
O4 V2 O3 112.3(2) . . ?
O4 V2 O2 109.7(2) 4 . ?
O4 V2 O2 109.7(2) . . ?
O3 V2 O2 104.0(4) . . ?
O4 V2 Sr1 54.60(18) 4 2_565 ?
O4 V2 Sr1 54.60(18) . 2_565 ?
O3 V2 Sr1 124.7(2) . 2_565 ?
O2 V2 Sr1 131.3(2) . 2_565 ?
O4 V2 Sr1 125.56(18) 4 . ?
O4 V2 Sr1 125.56(18) . . ?
O3 V2 Sr1 52.7(2) . . ?
O2 V2 Sr1 51.4(2) . . ?
Sr1 V2 Sr1 177.34(7) 2_565 . ?
O4 V2 Sr4 65.26(17) 4 4 ?
O4 V2 Sr4 120.40(19) . 4 ?
O3 V2 Sr4 124.96(17) . 4 ?
O2 V2 Sr4 44.65(14) . 4 ?
Sr1 V2 Sr4 99.18(5) 2_565 4 ?
Sr1 V2 Sr4 83.00(4) . 4 ?
O4 V2 Sr4 120.40(19) 4 . ?
O4 V2 Sr4 65.26(18) . . ?
O3 V2 Sr4 124.96(17) . . ?
O2 V2 Sr4 44.65(14) . . ?
Sr1 V2 Sr4 99.18(5) 2_565 . ?
Sr1 V2 Sr4 83.00(4) . . ?
Sr4 V2 Sr4 69.33(4) 4 . ?
O4 V2 Sr3 130.93(19) 4 . ?
O4 V2 Sr3 78.55(18) . . ?
O3 V2 Sr3 34.04(8) . . ?
O2 V2 Sr3 112.9(2) . . ?
Sr1 V2 Sr3 108.16(5) 2_565 . ?
Sr1 V2 Sr3 69.63(4) . . ?
Sr4 V2 Sr3 152.62(6) 4 . ?
Sr4 V2 Sr3 106.89(2) . . ?
O4 V2 Sr3 78.55(18) 4 4 ?
O4 V2 Sr3 130.93(19) . 4 ?
O3 V2 Sr3 34.04(8) . 4 ?
O2 V2 Sr3 112.9(2) . 4 ?
Sr1 V2 Sr3 108.16(5) 2_565 4 ?
Sr1 V2 Sr3 69.63(4) . 4 ?
Sr4 V2 Sr3 106.89(2) 4 4 ?
Sr4 V2 Sr3 152.62(6) . 4 ?
Sr3 V2 Sr3 63.36(3) . 4 ?
V1 O1 Sr2 94.0(2) . 2_664 ?
V1 O1 Sr1 154.3(3) . . ?
Sr2 O1 Sr1 106.28(16) 2_664 . ?
V1 O1 Sr3 90.1(2) . . ?
Sr2 O1 Sr3 119.32(18) 2_664 . ?
Sr1 O1 Sr3 93.39(16) . . ?
V2 O2 Sr4 106.0(2) . 4 ?
V2 O2 Sr4 106.0(2) . . ?
Sr4 O2 Sr4 102.2(2) 4 . ?
V2 O2 Sr1 96.7(3) . . ?
Sr4 O2 Sr1 121.91(17) 4 . ?
Sr4 O2 Sr1 121.91(17) . . ?
V2 O3 Sr3 123.27(17) . . ?
V2 O3 Sr3 123.27(17) . 4 ?
Sr3 O3 Sr3 103.3(2) . 4 ?
V2 O3 Sr1 95.8(3) . . ?
Sr3 O3 Sr1 103.43(18) . . ?
Sr3 O3 Sr1 103.43(18) 4 . ?
V2 O4 Sr2 158.7(3) . . ?
V2 O4 Sr1 94.0(2) . 2_565 ?
Sr2 O4 Sr1 106.11(18) . 2_565 ?
V2 O4 Sr4 85.05(19) . . ?
Sr2 O4 Sr4 89.59(15) . . ?
Sr1 O4 Sr4 123.07(18) 2_565 . ?
V1 O5 Sr2 98.7(3) . . ?
V1 O5 Sr3 100.9(2) . 4_655 ?
Sr2 O5 Sr3 125.57(16) . 4_655 ?
V1 O5 Sr3 100.9(2) . . ?
Sr2 O5 Sr3 125.57(16) . . ?
Sr3 O5 Sr3 99.6(2) 4_655 . ?
V1 O6 Sr4 124.58(16) . . ?
V1 O6 Sr4 124.58(16) . 4_655 ?
Sr4 O6 Sr4 103.3(2) . 4_655 ?
V1 O6 Sr2 92.7(3) . . ?
Sr4 O6 Sr2 102.93(18) . . ?
Sr4 O6 Sr2 102.93(18) 4_655 . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.241

