# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1234567890
_database_code_depnum_ccdc_archive 'CCDC 2299855'
loop_
_audit_author_name
_audit_author_address
'Yihan Yun'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 Cl Rb S6 Sr3'
_chemical_formula_sum            'B2 Cl Rb S6 Sr3'
_chemical_formula_weight         597.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.0820(4)
_cell_length_b                   7.9064(3)
_cell_length_c                   29.1239(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2551.80(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    17.426
_exptl_absorpt_correction_T_max  0.0631
_exptl_absorpt_correction_T_min  0.0361
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.5721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19247
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2193
_reflns_number_total             2926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00054(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+2.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.45031(5) 0.77032(6) 0.52196(2) 0.01883(15) Uani 1 1 d . . . . .
Sr2 Sr 0.44745(5) 0.73559(6) 0.72788(2) 0.01874(15) Uani 1 1 d . . . . .
Sr3 Sr 0.28721(5) 0.23654(6) 0.87363(2) 0.01980(14) Uani 1 1 d . . . . .
Rb1 Rb 0.13022(7) 0.81562(11) 0.62229(2) 0.0488(2) Uani 1 1 d . . . . .
S1 S 0.37152(11) 0.49708(16) 0.80417(5) 0.0195(3) Uani 1 1 d . . . . .
S2 S 0.09588(12) 0.45230(16) 0.81404(5) 0.0197(3) Uani 1 1 d . . . . .
Cl1 Cl 0.42091(14) 0.75227(17) 0.62493(5) 0.0272(3) Uani 1 1 d . . . . .
S6 S 0.11587(12) 0.47124(16) 0.43374(5) 0.0193(3) Uani 1 1 d . . . . .
S5 S 0.39247(12) 0.51631(16) 0.44477(5) 0.0200(3) Uani 1 1 d . . . . .
S3 S 0.19891(13) 0.57670(18) 0.71911(5) 0.0272(3) Uani 1 1 d . . . . .
S4 S 0.21211(14) 0.59100(19) 0.52884(5) 0.0286(3) Uani 1 1 d . . . . .
B1 B 0.2234(5) 0.5094(7) 0.7771(2) 0.0168(11) Uani 1 1 d . . . . .
B2 B 0.2429(5) 0.5245(7) 0.4706(2) 0.0193(12) 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 Sr1 4.0050(10) 5_676 ?
Sr1 Sr3 4.2166(8) 3_656 ?
Sr1 Cl1 3.0199(16) . ?
Sr1 S6 3.0341(14) 4_566 ?
Sr1 S6 3.1087(14) 8_665 ?
Sr1 S5 3.0182(14) 5_666 ?
Sr1 S5 3.0819(14) . ?
Sr1 S4 3.0031(15) . ?
Sr1 S4 3.4364(18) 4_566 ?
Sr1 S4 3.1159(15) 8_665 ?
Sr1 B2 3.296(6) 8_665 ?
Sr1 B2 3.361(6) . ?
Sr2 Sr2 4.3179(5) 3_656 ?
Sr2 Sr3 4.1696(8) 3_656 ?
Sr2 S1 3.0333(14) . ?
Sr2 S1 3.0283(14) 3_656 ?
Sr2 S2 3.0353(14) 6_657 ?
Sr2 S2 3.0763(15) 8_665 ?
Sr2 Cl1 3.0154(17) . ?
Sr2 S3 3.4247(17) 6_657 ?
Sr2 S3 3.0380(15) . ?
Sr2 S3 3.1575(14) 8_665 ?
Sr2 B1 3.379(6) . ?
Sr2 B1 3.213(6) 8_665 ?
Sr3 Sr3 4.0383(3) 8_655 ?
Sr3 S1 3.0345(14) . ?
Sr3 S1 3.2818(14) 8_655 ?
Sr3 S2 3.2275(14) . ?
Sr3 S2 3.1209(14) 8_655 ?
Sr3 Cl1 3.2372(16) 3_646 ?
Sr3 S6 3.0913(14) 2_565 ?
Sr3 S6 3.0608(14) 7_566 ?
Sr3 S5 3.4752(15) 2_565 ?
Sr3 S5 3.1066(14) 7_566 ?
Sr3 B1 3.338(6) 8_655 ?
Sr3 B2 3.415(6) 2_565 ?
Rb1 S2 3.2992(15) 3_556 ?
Rb1 Cl1 3.4994(16) 8_665 ?
Rb1 Cl1 3.2611(17) . ?
Rb1 S6 3.9043(16) 5_566 ?
Rb1 S5 3.5387(15) 4_466 ?
Rb1 S3 3.9745(18) 8_665 ?
Rb1 S3 3.4783(16) . ?
Rb1 S4 3.3740(16) . ?
Rb1 S4 3.8987(19) 8_665 ?
S1 B1 1.824(6) . ?
S2 B1 1.833(6) . ?
S6 B2 1.820(6) . ?
S5 B2 1.821(6) . ?
S3 B1 1.791(6) . ?
S4 B2 1.808(7) . ?

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
Sr1 Sr1 Sr3 95.631(18) 5_676 3_656 ?
Cl1 Sr1 Sr1 112.94(3) . 5_676 ?
Cl1 Sr1 Sr3 49.85(3) . 3_656 ?
Cl1 Sr1 S6 145.04(4) . 8_665 ?
Cl1 Sr1 S6 71.02(4) . 4_566 ?
Cl1 Sr1 S5 132.15(4) . . ?
Cl1 Sr1 S4 84.97(4) . 8_665 ?
Cl1 Sr1 S4 122.26(4) . 4_566 ?
Cl1 Sr1 B2 114.16(12) . 8_665 ?
Cl1 Sr1 B2 109.92(11) . . ?
S6 Sr1 Sr1 50.12(3) 4_566 5_676 ?
S6 Sr1 Sr1 48.51(3) 8_665 5_676 ?
S6 Sr1 Sr3 142.30(3) 8_665 3_656 ?
S6 Sr1 Sr3 47.07(3) 4_566 3_656 ?
S6 Sr1 S6 98.63(4) 4_566 8_665 ?
S6 Sr1 S5 151.02(4) 4_566 . ?
S6 Sr1 S4 76.94(4) 4_566 8_665 ?
S6 Sr1 S4 60.07(4) 8_665 8_665 ?
S6 Sr1 S4 57.16(4) 4_566 4_566 ?
S6 Sr1 S4 71.35(4) 8_665 4_566 ?
S6 Sr1 B2 32.86(12) 8_665 8_665 ?
S6 Sr1 B2 172.82(11) 4_566 . ?
S6 Sr1 B2 76.49(11) 8_665 . ?
S6 Sr1 B2 100.09(11) 4_566 8_665 ?
S5 Sr1 Sr1 128.66(3) 5_666 5_676 ?
S5 Sr1 Sr1 114.53(3) . 5_676 ?
S5 Sr1 Sr3 47.37(3) 5_666 3_656 ?
S5 Sr1 Sr3 128.92(3) . 3_656 ?
S5 Sr1 Cl1 73.03(4) 5_666 . ?
S5 Sr1 S6 91.15(4) 5_666 4_566 ?
S5 Sr1 S6 141.74(4) 5_666 8_665 ?
S5 Sr1 S6 71.40(4) . 8_665 ?
S5 Sr1 S5 82.23(4) 5_666 . ?
S5 Sr1 S4 157.49(4) 5_666 8_665 ?
S5 Sr1 S4 117.19(4) . 8_665 ?
S5 Sr1 S4 93.98(4) . 4_566 ?
S5 Sr1 S4 83.71(4) 5_666 4_566 ?
S5 Sr1 B2 168.12(11) 5_666 8_665 ?
S5 Sr1 B2 86.06(11) . 8_665 ?
S5 Sr1 B2 95.93(11) 5_666 . ?
S5 Sr1 B2 32.47(11) . . ?
S4 Sr1 Sr1 133.72(4) . 5_676 ?
S4 Sr1 Sr1 48.77(3) 4_566 5_676 ?
S4 Sr1 Sr1 56.05(3) 8_665 5_676 ?
S4 Sr1 Sr3 75.42(3) 4_566 3_656 ?
S4 Sr1 Sr3 121.90(4) . 3_656 ?
S4 Sr1 Sr3 113.81(3) 8_665 3_656 ?
S4 Sr1 Cl1 79.43(4) . . ?
S4 Sr1 S6 95.11(4) . 8_665 ?
S4 Sr1 S6 145.19(4) . 4_566 ?
S4 Sr1 S5 97.56(4) . 5_666 ?
S4 Sr1 S5 63.78(4) . . ?
S4 Sr1 S4 82.650(18) . 8_665 ?
S4 Sr1 S4 104.82(4) 8_665 4_566 ?
S4 Sr1 S4 157.14(2) . 4_566 ?
S4 Sr1 B2 95.98(11) 8_665 . ?
S4 Sr1 B2 32.39(11) . . ?
S4 Sr1 B2 32.60(11) 8_665 8_665 ?
S4 Sr1 B2 75.34(11) . 8_665 ?
B2 Sr1 Sr1 124.78(11) . 5_676 ?
B2 Sr1 Sr1 58.72(11) 8_665 5_676 ?
B2 Sr1 Sr3 144.50(11) 8_665 3_656 ?
B2 Sr1 Sr3 139.11(10) . 3_656 ?
B2 Sr1 S4 99.13(11) 8_665 4_566 ?
B2 Sr1 S4 124.77(11) . 4_566 ?
B2 Sr1 B2 72.93(8) 8_665 . ?
Sr3 Sr2 Sr2 91.126(17) 3_656 3_656 ?
S1 Sr2 Sr2 115.18(3) . 3_656 ?
S1 Sr2 Sr2 44.62(3) 3_656 3_656 ?
S1 Sr2 Sr3 135.73(3) . 3_656 ?
S1 Sr2 Sr3 46.61(3) 3_656 3_656 ?
S1 Sr2 S1 146.51(2) 3_656 . ?
S1 Sr2 S2 91.19(4) 3_656 6_657 ?
S1 Sr2 S2 88.54(4) 3_656 8_665 ?
S1 Sr2 S2 89.21(4) . 6_657 ?
S1 Sr2 S2 72.87(4) . 8_665 ?
S1 Sr2 S3 74.47(4) 3_656 8_665 ?
S1 Sr2 S3 81.39(4) 3_656 6_657 ?
S1 Sr2 S3 116.60(4) . 8_665 ?
S1 Sr2 S3 148.98(4) 3_656 . ?
S1 Sr2 S3 63.45(4) . . ?
S1 Sr2 S3 70.58(4) . 6_657 ?
S1 Sr2 B1 168.21(10) 3_656 . ?
S1 Sr2 B1 85.92(11) . 8_665 ?
S1 Sr2 B1 93.88(11) 3_656 8_665 ?
S1 Sr2 B1 32.49(10) . . ?
S2 Sr2 Sr2 44.67(3) 8_665 3_656 ?
S2 Sr2 Sr2 130.50(3) 6_657 3_656 ?
S2 Sr2 Sr3 48.24(3) 6_657 3_656 ?
S2 Sr2 Sr3 133.42(3) 8_665 3_656 ?
S2 Sr2 S2 145.46(3) 6_657 8_665 ?
S2 Sr2 S3 87.91(4) 8_665 6_657 ?
S2 Sr2 S3 98.76(4) 6_657 . ?
S2 Sr2 S3 57.97(4) 6_657 6_657 ?
S2 Sr2 S3 151.18(4) 6_657 8_665 ?
S2 Sr2 S3 60.67(4) 8_665 8_665 ?
S2 Sr2 B1 100.27(10) 6_657 . ?
S2 Sr2 B1 33.80(11) 8_665 8_665 ?
S2 Sr2 B1 80.45(10) 8_665 . ?
S2 Sr2 B1 174.80(11) 6_657 8_665 ?
Cl1 Sr2 Sr2 106.44(3) . 3_656 ?
Cl1 Sr2 Sr3 50.49(3) . 3_656 ?
Cl1 Sr2 S1 136.76(4) . . ?
Cl1 Sr2 S1 74.23(4) . 3_656 ?
Cl1 Sr2 S2 71.65(4) . 6_657 ?
Cl1 Sr2 S2 140.49(4) . 8_665 ?
Cl1 Sr2 S3 81.14(4) . . ?
Cl1 Sr2 S3 122.93(4) . 6_657 ?
Cl1 Sr2 S3 80.33(4) . 8_665 ?
Cl1 Sr2 B1 110.88(11) . 8_665 ?
Cl1 Sr2 B1 111.91(10) . . ?
S3 Sr2 Sr2 130.41(4) . 3_656 ?
S3 Sr2 Sr2 88.96(3) 6_657 3_656 ?
S3 Sr2 Sr2 51.74(3) 8_665 3_656 ?
S3 Sr2 Sr3 125.49(3) . 3_656 ?
S3 Sr2 Sr3 75.31(3) 6_657 3_656 ?
S3 Sr2 Sr3 107.66(3) 8_665 3_656 ?
S3 Sr2 S2 99.06(4) . 8_665 ?
S3 Sr2 S3 83.15(2) . 8_665 ?
S3 Sr2 S3 128.61(4) . 6_657 ?
S3 Sr2 S3 140.16(4) 8_665 6_657 ?
S3 Sr2 B1 96.25(10) 8_665 . ?
S3 Sr2 B1 32.64(11) 8_665 8_665 ?
S3 Sr2 B1 77.41(11) . 8_665 ?
S3 Sr2 B1 31.85(10) . . ?
B1 Sr2 Sr2 123.80(10) . 3_656 ?
B1 Sr2 Sr2 53.77(10) 8_665 3_656 ?
B1 Sr2 Sr3 136.92(10) 8_665 3_656 ?
B1 Sr2 Sr3 145.07(10) . 3_656 ?
B1 Sr2 S3 102.28(10) . 6_657 ?
B1 Sr2 S3 121.70(11) 8_665 6_657 ?
B1 Sr2 B1 74.61(7) 8_665 . ?
S1 Sr3 Sr3 136.67(3) . 8_655 ?
S1 Sr3 Sr3 47.61(2) 8_655 8_655 ?
S1 Sr3 S1 98.38(4) . 8_655 ?
S1 Sr3 S2 59.01(3) . . ?
S1 Sr3 S2 89.45(4) . 8_655 ?
S1 Sr3 Cl1 71.03(4) . 3_646 ?
S1 Sr3 S6 159.49(4) . 7_566 ?
S1 Sr3 S6 76.30(4) . 2_565 ?
S1 Sr3 S5 139.98(4) . 7_566 ?
S1 Sr3 S5 101.08(3) . 2_565 ?
S1 Sr3 S5 112.63(4) 8_655 2_565 ?
S1 Sr3 B1 79.31(10) . 8_655 ?
S1 Sr3 B1 31.98(10) 8_655 8_655 ?
S1 Sr3 B2 101.88(10) . 2_565 ?
S1 Sr3 B2 140.95(11) 8_655 2_565 ?
S2 Sr3 Sr3 51.67(3) 8_655 8_655 ?
S2 Sr3 Sr3 112.54(3) . 8_655 ?
S2 Sr3 S1 57.61(3) 8_655 8_655 ?
S2 Sr3 S1 67.75(3) . 8_655 ?
S2 Sr3 S2 110.76(5) 8_655 . ?
S2 Sr3 Cl1 130.02(4) . 3_646 ?
S2 Sr3 Cl1 67.67(4) 8_655 3_646 ?
S2 Sr3 S5 166.98(4) 8_655 2_565 ?
S2 Sr3 S5 69.33(3) . 2_565 ?
S2 Sr3 B1 78.95(10) . 8_655 ?
S2 Sr3 B1 32.75(10) 8_655 8_655 ?
S2 Sr3 B2 95.05(10) . 2_565 ?
S2 Sr3 B2 154.02(11) 8_655 2_565 ?
Cl1 Sr3 Sr3 103.99(3) 3_646 8_655 ?
Cl1 Sr3 S1 124.45(4) 3_646 8_655 ?
Cl1 Sr3 S5 122.90(4) 3_646 2_565 ?
Cl1 Sr3 B1 93.82(11) 3_646 8_655 ?
Cl1 Sr3 B2 93.77(11) 3_646 2_565 ?
S6 Sr3 Sr3 49.30(3) 7_566 8_655 ?
S6 Sr3 Sr3 143.38(3) 2_565 8_655 ?
S6 Sr3 S1 165.11(4) 2_565 8_655 ?
S6 Sr3 S1 73.17(4) 7_566 8_655 ?
S6 Sr3 S2 100.90(4) 7_566 8_655 ?
S6 Sr3 S2 97.91(4) 2_565 . ?
S6 Sr3 S2 135.14(4) 2_565 8_655 ?
S6 Sr3 S2 100.58(4) 7_566 . ?
S6 Sr3 Cl1 129.28(4) 7_566 3_646 ?
S6 Sr3 Cl1 67.47(4) 2_565 3_646 ?
S6 Sr3 S6 107.02(5) 7_566 2_565 ?
S6 Sr3 S5 60.40(4) 7_566 7_566 ?
S6 Sr3 S5 56.03(4) 2_565 2_565 ?
S6 Sr3 S5 66.75(4) 7_566 2_565 ?
S6 Sr3 S5 88.44(4) 2_565 7_566 ?
S6 Sr3 B1 153.02(10) 2_565 8_655 ?
S6 Sr3 B1 99.86(10) 7_566 8_655 ?
S6 Sr3 B2 76.30(10) 7_566 2_565 ?
S6 Sr3 B2 32.01(10) 2_565 2_565 ?
S5 Sr3 Sr3 115.69(3) 2_565 8_655 ?
S5 Sr3 Sr3 56.41(3) 7_566 8_655 ?
S5 Sr3 S1 103.95(4) 7_566 8_655 ?
S5 Sr3 S2 160.98(4) 7_566 . ?
S5 Sr3 S2 75.62(4) 7_566 8_655 ?
S5 Sr3 Cl1 68.96(4) 7_566 3_646 ?
S5 Sr3 S5 100.33(4) 7_566 2_565 ?
S5 Sr3 B1 103.23(10) 7_566 8_655 ?
S5 Sr3 B2 80.85(11) 7_566 2_565 ?
B1 Sr3 Sr3 57.74(10) 8_655 8_655 ?
B1 Sr3 S5 141.68(11) 8_655 2_565 ?
B1 Sr3 B2 172.28(15) 8_655 2_565 ?
B2 Sr3 Sr3 121.45(10) 2_565 8_655 ?
B2 Sr3 S5 30.64(10) 2_565 2_565 ?
Sr1 Rb1 Sr3 140.185(19) . 3_556 ?
Sr2 Rb1 Sr1 128.53(2) 8_665 . ?
Sr2 Rb1 Sr3 83.938(14) 8_665 3_556 ?
S2 Rb1 Sr1 165.05(3) 3_556 . ?
S2 Rb1 Sr2 41.13(3) 3_556 8_665 ?
S2 Rb1 Sr3 43.71(3) 3_556 3_556 ?
S2 Rb1 Cl1 62.71(4) 3_556 8_665 ?
S2 Rb1 S6 83.95(4) 3_556 5_566 ?
S2 Rb1 S5 67.77(4) 3_556 4_466 ?
S2 Rb1 S3 83.60(4) 3_556 . ?
S2 Rb1 S3 78.05(4) 3_556 8_665 ?
S2 Rb1 S4 123.35(4) 3_556 8_665 ?
S2 Rb1 S4 146.10(4) 3_556 . ?
Cl1 Rb1 Sr1 40.79(3) . . ?
Cl1 Rb1 Sr1 102.43(3) 8_665 . ?
Cl1 Rb1 Sr2 106.23(3) . 8_665 ?
Cl1 Rb1 Sr2 40.89(3) 8_665 8_665 ?
Cl1 Rb1 Sr3 163.23(4) . 3_556 ?
Cl1 Rb1 Sr3 88.34(3) 8_665 3_556 ?
Cl1 Rb1 S2 141.93(4) . 3_556 ?
Cl1 Rb1 Cl1 108.12(4) . 8_665 ?
Cl1 Rb1 S6 127.64(4) . 5_566 ?
Cl1 Rb1 S6 117.98(4) 8_665 5_566 ?
Cl1 Rb1 S5 61.39(4) 8_665 4_466 ?
Cl1 Rb1 S5 143.73(4) . 4_466 ?
Cl1 Rb1 S3 71.41(4) . . ?
Cl1 Rb1 S3 65.94(4) . 8_665 ?
Cl1 Rb1 S3 63.20(4) 8_665 8_665 ?
Cl1 Rb1 S4 62.42(4) 8_665 8_665 ?
Cl1 Rb1 S4 70.88(4) . . ?
Cl1 Rb1 S4 70.10(4) . 8_665 ?
S6 Rb1 Sr1 103.15(3) 5_566 . ?
S6 Rb1 Sr2 124.55(3) 5_566 8_665 ?
S6 Rb1 Sr3 40.61(2) 5_566 3_556 ?
S6 Rb1 S3 158.58(4) 5_566 8_665 ?
S5 Rb1 Sr1 104.61(3) 4_466 . ?
S5 Rb1 Sr2 87.63(3) 4_466 8_665 ?
S5 Rb1 Sr3 47.68(2) 4_466 3_556 ?
S5 Rb1 S6 57.82(3) 4_466 5_566 ?
S5 Rb1 S3 123.45(4) 4_466 8_665 ?
S5 Rb1 S4 74.85(3) 4_466 8_665 ?
S3 Rb1 Sr1 97.09(3) 8_665 . ?
S3 Rb1 Sr1 107.65(3) . . ?
S3 Rb1 Sr2 40.63(2) 8_665 8_665 ?
S3 Rb1 Sr2 83.75(3) . 8_665 ?
S3 Rb1 Sr3 97.09(3) . 3_556 ?
S3 Rb1 Sr3 121.56(3) 8_665 3_556 ?
S3 Rb1 Cl1 123.60(4) . 8_665 ?
S3 Rb1 S6 100.15(4) . 5_566 ?
S3 Rb1 S5 144.52(4) . 4_466 ?
S3 Rb1 S3 66.59(3) . 8_665 ?
S3 Rb1 S4 140.45(4) . 8_665 ?
S4 Rb1 Sr1 40.61(3) . . ?
S4 Rb1 Sr1 41.93(2) 8_665 . ?
S4 Rb1 Sr2 98.47(3) 8_665 8_665 ?
S4 Rb1 Sr2 165.48(4) . 8_665 ?
S4 Rb1 Sr3 102.51(3) . 3_556 ?
S4 Rb1 Sr3 122.45(3) 8_665 3_556 ?
S4 Rb1 Cl1 125.49(4) . 8_665 ?
S4 Rb1 S6 62.94(3) . 5_566 ?
S4 Rb1 S6 110.23(3) 8_665 5_566 ?
S4 Rb1 S5 87.29(4) . 4_466 ?
S4 Rb1 S3 135.85(4) . 8_665 ?
S4 Rb1 S3 89.52(4) 8_665 8_665 ?
S4 Rb1 S3 108.01(4) . . ?
S4 Rb1 S4 67.07(3) . 8_665 ?
Sr2 S1 Sr2 90.85(4) 3_646 . ?
Sr2 S1 Sr3 159.87(5) 3_646 8_665 ?
Sr2 S1 Sr3 174.70(5) . . ?
Sr2 S1 Sr3 86.91(4) 3_646 . ?
Sr2 S1 Sr3 103.98(4) . 8_665 ?
Sr3 S1 Sr3 79.38(3) . 8_665 ?
B1 S1 Sr2 84.23(19) . . ?
B1 S1 Sr2 119.96(19) . 3_646 ?
B1 S1 Sr3 92.73(19) . . ?
B1 S1 Sr3 75.72(19) . 8_665 ?
Sr2 S2 Sr2 89.90(4) 6_557 8_655 ?
Sr2 S2 Sr3 85.26(3) 6_557 8_665 ?
Sr2 S2 Sr3 164.22(5) 6_557 . ?
Sr2 S2 Sr3 104.28(4) 8_655 . ?
Sr2 S2 Sr3 156.84(5) 8_655 8_665 ?
Sr2 S2 Rb1 99.06(4) 8_655 3_546 ?
Sr2 S2 Rb1 93.22(4) 6_557 3_546 ?
Sr3 S2 Sr3 78.99(3) 8_665 . ?
Sr3 S2 Rb1 91.35(4) . 3_546 ?
Sr3 S2 Rb1 103.81(4) 8_665 3_546 ?
B1 S2 Sr2 89.98(18) . 6_557 ?
B1 S2 Sr2 77.19(18) . 8_655 ?
B1 S2 Sr3 80.17(18) . 8_665 ?
B1 S2 Sr3 86.54(18) . . ?
B1 S2 Rb1 175.08(18) . 3_546 ?
Sr1 Cl1 Sr3 84.66(4) . 3_656 ?
Sr1 Cl1 Rb1 92.42(4) . 8_655 ?
Sr1 Cl1 Rb1 94.35(4) . . ?
Sr2 Cl1 Sr1 168.21(6) . . ?
Sr2 Cl1 Sr3 83.57(4) . 3_656 ?
Sr2 Cl1 Rb1 89.69(4) . 8_655 ?
Sr2 Cl1 Rb1 97.27(5) . . ?
Sr3 Cl1 Rb1 97.13(4) 3_656 8_655 ?
Sr3 Cl1 Rb1 173.34(5) 3_656 . ?
Rb1 Cl1 Rb1 89.49(4) . 8_655 ?
Sr1 S6 Sr1 81.37(4) 4_466 8_655 ?
Sr1 S6 Sr3 87.00(3) 4_466 2_564 ?
Sr1 S6 Sr3 168.45(5) 4_466 7_565 ?
Sr1 S6 Rb1 83.32(3) 8_655 5_566 ?
Sr1 S6 Rb1 98.43(4) 4_466 5_566 ?
Sr3 S6 Sr1 158.75(5) 2_564 8_655 ?
Sr3 S6 Sr1 110.17(4) 7_565 8_655 ?
Sr3 S6 Sr3 82.05(3) 7_565 2_564 ?
Sr3 S6 Rb1 116.11(4) 2_564 5_566 ?
Sr3 S6 Rb1 83.25(3) 7_565 5_566 ?
B2 S6 Sr1 93.50(19) . 4_466 ?
B2 S6 Sr1 79.22(19) . 8_655 ?
B2 S6 Sr3 83.84(19) . 2_564 ?
B2 S6 Sr3 89.0(2) . 7_565 ?
B2 S6 Rb1 157.11(19) . 5_566 ?
Sr1 S5 Sr1 97.76(4) 5_666 . ?
Sr1 S5 Sr3 160.79(5) 5_666 2_564 ?
Sr1 S5 Sr3 169.73(5) . 7_565 ?
Sr1 S5 Sr3 87.00(4) 5_666 7_565 ?
Sr1 S5 Sr3 100.82(4) . 2_564 ?
Sr1 S5 Rb1 91.68(4) 5_666 4_566 ?
Sr1 S5 Rb1 90.17(4) . 4_566 ?
Sr3 S5 Sr3 75.46(3) 7_565 2_564 ?
Sr3 S5 Rb1 83.47(3) 2_564 4_566 ?
Sr3 S5 Rb1 98.80(4) 7_565 4_566 ?
B2 S5 Sr1 114.8(2) . 5_666 ?
B2 S5 Sr1 82.2(2) . . ?
B2 S5 Sr3 87.5(2) . 7_565 ?
B2 S5 Sr3 72.9(2) . 2_564 ?
B2 S5 Rb1 153.16(19) . 4_566 ?
Sr2 S3 Sr2 123.24(5) . 6_557 ?
Sr2 S3 Sr2 144.30(5) . 8_655 ?
Sr2 S3 Sr2 81.88(3) 8_655 6_557 ?
Sr2 S3 Rb1 92.41(4) . . ?
Sr2 S3 Rb1 89.32(4) 6_557 . ?
Sr2 S3 Rb1 114.65(5) 8_655 . ?
Sr2 S3 Rb1 153.90(5) 6_557 8_655 ?
Sr2 S3 Rb1 81.87(4) 8_655 8_655 ?
Sr2 S3 Rb1 80.94(4) . 8_655 ?
Rb1 S3 Rb1 79.12(4) . 8_655 ?
B1 S3 Sr2 84.6(2) . . ?
B1 S3 Sr2 75.38(19) . 8_655 ?
B1 S3 Sr2 78.9(2) . 6_557 ?
B1 S3 Rb1 163.48(19) . . ?
B1 S3 Rb1 116.26(19) . 8_655 ?
Sr1 S4 Sr1 75.18(4) 8_655 4_466 ?
Sr1 S4 Sr1 152.58(6) . 8_655 ?
Sr1 S4 Sr1 124.25(5) . 4_466 ?
Sr1 S4 Rb1 81.34(4) 8_655 8_655 ?
Sr1 S4 Rb1 108.95(5) 8_655 . ?
Sr1 S4 Rb1 148.99(5) 4_466 8_655 ?
Sr1 S4 Rb1 85.20(4) . 8_655 ?
Sr1 S4 Rb1 92.39(4) . . ?
Rb1 S4 Sr1 87.26(4) . 4_466 ?
Rb1 S4 Rb1 81.46(4) . 8_655 ?
B2 S4 Sr1 81.3(2) . 4_466 ?
B2 S4 Sr1 84.76(19) . . ?
B2 S4 Sr1 79.17(18) . 8_655 ?
B2 S4 Rb1 114.1(2) . 8_655 ?
B2 S4 Rb1 163.8(2) . . ?
Sr2 B1 Sr2 126.91(19) 8_655 . ?
Sr2 B1 Sr3 135.8(2) 8_655 8_665 ?
Sr3 B1 Sr2 95.64(14) 8_665 . ?
S1 B1 Sr2 133.4(3) . 8_655 ?
S1 B1 Sr2 63.27(17) . . ?
S1 B1 Sr3 72.30(18) . 8_665 ?
S1 B1 S2 115.2(3) . . ?
S2 B1 Sr2 69.01(17) . 8_655 ?
S2 B1 Sr2 161.1(3) . . ?
S2 B1 Sr3 67.09(18) . 8_665 ?
S3 B1 Sr2 63.53(18) . . ?
S3 B1 Sr2 71.98(19) . 8_655 ?
S3 B1 Sr3 129.0(2) . 8_665 ?
S3 B1 S1 124.1(3) . . ?
S3 B1 S2 120.7(3) . . ?
Sr1 B2 Sr1 126.5(2) 8_655 . ?
Sr1 B2 Sr3 130.48(19) 8_655 2_564 ?
Sr1 B2 Sr3 96.60(14) . 2_564 ?
S6 B2 Sr1 67.92(17) . 8_655 ?
S6 B2 Sr1 157.7(3) . . ?
S6 B2 Sr3 64.16(19) . 2_564 ?
S6 B2 S5 116.9(4) . . ?
S5 B2 Sr1 65.30(18) . . ?
S5 B2 Sr1 139.2(3) . 8_655 ?
S5 B2 Sr3 76.5(2) . 2_564 ?
S4 B2 Sr1 62.85(18) . . ?
S4 B2 Sr1 68.23(18) . 8_655 ?
S4 B2 Sr3 126.6(3) . 2_564 ?
S4 B2 S6 118.3(3) . . ?
S4 B2 S5 124.7(4) . . ?

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
Sr1 S6 B2 Sr1 -54.2(8) 4_466 . . . ?
Sr1 S6 B2 Sr1 80.52(5) 4_466 . . 8_655 ?
Sr1 S6 B2 Sr1 -134.7(8) 8_655 . . . ?
Sr1 S6 B2 Sr3 -86.60(4) 4_466 . . 2_564 ?
Sr1 S6 B2 Sr3 -167.12(7) 8_655 . . 2_564 ?
Sr1 S6 B2 S5 135.3(3) 8_655 . . . ?
Sr1 S6 B2 S5 -144.2(3) 4_466 . . . ?
Sr1 S6 B2 S4 32.9(3) 4_466 . . . ?
Sr1 S6 B2 S4 -47.7(3) 8_655 . . . ?
Sr1 S5 B2 Sr1 95.00(10) 5_666 . . . ?
Sr1 S5 B2 Sr1 -23.0(5) 5_666 . . 8_655 ?
Sr1 S5 B2 Sr1 -118.0(4) . . . 8_655 ?
Sr1 S5 B2 Sr3 -161.09(7) 5_666 . . 2_564 ?
Sr1 S5 B2 Sr3 103.91(7) . . . 2_564 ?
Sr1 S5 B2 S6 155.3(3) . . . . ?
Sr1 S5 B2 S6 -109.7(3) 5_666 . . . ?
Sr1 S5 B2 S4 73.5(4) 5_666 . . . ?
Sr1 S5 B2 S4 -21.5(3) . . . . ?
Sr1 S4 B2 Sr1 -76.46(5) 4_466 . . 8_655 ?
Sr1 S4 B2 Sr1 -157.68(7) 8_655 . . . ?
Sr1 S4 B2 Sr1 125.86(6) 4_466 . . . ?
Sr1 S4 B2 Sr1 157.68(7) . . . 8_655 ?
Sr1 S4 B2 Sr3 48.6(3) 4_466 . . 2_564 ?
Sr1 S4 B2 Sr3 125.0(3) 8_655 . . 2_564 ?
Sr1 S4 B2 Sr3 -77.3(3) . . . 2_564 ?
Sr1 S4 B2 S6 47.5(3) 8_655 . . . ?
Sr1 S4 B2 S6 -28.9(3) 4_466 . . . ?
Sr1 S4 B2 S6 -154.8(3) . . . . ?
Sr1 S4 B2 S5 147.9(4) 4_466 . . . ?
Sr1 S4 B2 S5 -135.7(4) 8_655 . . . ?
Sr1 S4 B2 S5 22.0(3) . . . . ?
Sr2 S1 B1 Sr2 -87.65(12) 3_646 . . . ?
Sr2 S1 B1 Sr2 116.7(3) . . . 8_655 ?
Sr2 S1 B1 Sr2 29.0(4) 3_646 . . 8_655 ?
Sr2 S1 B1 Sr3 166.32(9) 3_646 . . 8_665 ?
Sr2 S1 B1 Sr3 -106.03(6) . . . 8_665 ?
Sr2 S1 B1 S2 -159.0(3) . . . . ?
Sr2 S1 B1 S2 113.3(3) 3_646 . . . ?
Sr2 S1 B1 S3 19.5(3) . . . . ?
Sr2 S1 B1 S3 -68.1(4) 3_646 . . . ?
Sr2 S2 B1 Sr2 -89.90(5) 6_557 . . 8_655 ?
Sr2 S2 B1 Sr2 59.9(8) 6_557 . . . ?
Sr2 S2 B1 Sr2 149.8(9) 8_655 . . . ?
Sr2 S2 B1 Sr3 85.19(4) 6_557 . . 8_665 ?
Sr2 S2 B1 Sr3 175.09(8) 8_655 . . 8_665 ?
Sr2 S2 B1 S1 -129.3(3) 8_655 . . . ?
Sr2 S2 B1 S1 140.8(3) 6_557 . . . ?
Sr2 S2 B1 S3 -37.7(3) 6_557 . . . ?
Sr2 S2 B1 S3 52.2(3) 8_655 . . . ?
Sr2 S3 B1 Sr2 -150.17(8) . . . 8_655 ?
Sr2 S3 B1 Sr2 84.41(6) 6_557 . . 8_655 ?
Sr2 S3 B1 Sr2 150.17(8) 8_655 . . . ?
Sr2 S3 B1 Sr2 -125.42(6) 6_557 . . . ?
Sr2 S3 B1 Sr3 -135.0(3) 8_655 . . 8_665 ?
Sr2 S3 B1 Sr3 -50.6(3) 6_557 . . 8_665 ?
Sr2 S3 B1 Sr3 74.8(3) . . . 8_665 ?
Sr2 S3 B1 S1 -144.9(4) 6_557 . . . ?
Sr2 S3 B1 S1 -19.5(3) . . . . ?
Sr2 S3 B1 S1 130.7(4) 8_655 . . . ?
Sr2 S3 B1 S2 33.5(3) 6_557 . . . ?
Sr2 S3 B1 S2 -50.9(3) 8_655 . . . ?
Sr2 S3 B1 S2 159.0(3) . . . . ?
Sr3 S1 B1 Sr2 -59.0(3) . . . 8_655 ?
Sr3 S1 B1 Sr2 106.03(6) 8_665 . . . ?
Sr3 S1 B1 Sr2 -175.65(5) . . . . ?
Sr3 S1 B1 Sr2 -137.3(4) 8_665 . . 8_655 ?
Sr3 S1 B1 Sr3 78.32(6) . . . 8_665 ?
Sr3 S1 B1 S2 25.4(3) . . . . ?
Sr3 S1 B1 S2 -53.0(3) 8_665 . . . ?
Sr3 S1 B1 S3 -156.1(3) . . . . ?
Sr3 S1 B1 S3 125.5(4) 8_665 . . . ?
Sr3 S2 B1 Sr2 -104.7(8) . . . . ?
Sr3 S2 B1 Sr2 -25.3(8) 8_665 . . . ?
Sr3 S2 B1 Sr2 -175.09(8) 8_665 . . 8_655 ?
Sr3 S2 B1 Sr2 105.50(5) . . . 8_655 ?
Sr3 S2 B1 Sr3 -79.41(4) . . . 8_665 ?
Sr3 S2 B1 S1 55.7(3) 8_665 . . . ?
Sr3 S2 B1 S1 -23.8(3) . . . . ?
Sr3 S2 B1 S3 157.7(3) . . . . ?
Sr3 S2 B1 S3 -122.9(3) 8_665 . . . ?
Sr3 S6 B2 Sr1 32.4(7) 2_564 . . . ?
Sr3 S6 B2 Sr1 114.5(8) 7_565 . . . ?
Sr3 S6 B2 Sr1 167.12(7) 2_564 . . 8_655 ?
Sr3 S6 B2 Sr1 -110.77(5) 7_565 . . 8_655 ?
Sr3 S6 B2 Sr3 82.11(4) 7_565 . . 2_564 ?
Sr3 S6 B2 S5 24.5(3) 7_565 . . . ?
Sr3 S6 B2 S5 -57.6(3) 2_564 . . . ?
Sr3 S6 B2 S4 -158.4(3) 7_565 . . . ?
Sr3 S6 B2 S4 119.5(3) 2_564 . . . ?
Sr3 S5 B2 Sr1 138.1(5) 2_564 . . 8_655 ?
Sr3 S5 B2 Sr1 62.5(4) 7_565 . . 8_655 ?
Sr3 S5 B2 Sr1 -179.46(6) 7_565 . . . ?
Sr3 S5 B2 Sr1 -103.91(7) 2_564 . . . ?
Sr3 S5 B2 Sr3 -75.54(6) 7_565 . . 2_564 ?
Sr3 S5 B2 S6 -24.1(3) 7_565 . . . ?
Sr3 S5 B2 S6 51.4(3) 2_564 . . . ?
Sr3 S5 B2 S4 159.0(4) 7_565 . . . ?
Sr3 S5 B2 S4 -125.5(4) 2_564 . . . ?
Rb1 S6 B2 Sr1 -175.7(3) 5_566 . . . ?
Rb1 S6 B2 Sr1 -41.0(5) 5_566 . . 8_655 ?
Rb1 S6 B2 Sr3 151.9(5) 5_566 . . 2_564 ?
Rb1 S6 B2 S5 94.3(6) 5_566 . . . ?
Rb1 S6 B2 S4 -88.6(6) 5_566 . . . ?
Rb1 S5 B2 Sr1 167.24(12) 4_566 . . 8_655 ?
Rb1 S5 B2 Sr1 -74.7(4) 4_566 . . . ?
Rb1 S5 B2 Sr3 29.2(5) 4_566 . . 2_564 ?
Rb1 S5 B2 S6 80.6(5) 4_566 . . . ?
Rb1 S5 B2 S4 -96.3(6) 4_566 . . . ?
Rb1 S3 B1 Sr2 77.13(11) 8_655 . . . ?
Rb1 S3 B1 Sr2 -80.3(7) . . . . ?
Rb1 S3 B1 Sr2 129.5(7) . . . 8_655 ?
Rb1 S3 B1 Sr2 -73.04(13) 8_655 . . 8_655 ?
Rb1 S3 B1 Sr3 152.0(2) 8_655 . . 8_665 ?
Rb1 S3 B1 Sr3 -5.5(10) . . . 8_665 ?
Rb1 S3 B1 S1 57.7(4) 8_655 . . . ?
Rb1 S3 B1 S1 -99.7(7) . . . . ?
Rb1 S3 B1 S2 78.7(8) . . . . ?
Rb1 S3 B1 S2 -123.9(3) 8_655 . . . ?
Rb1 S4 B2 Sr1 -82.36(10) 8_655 . . . ?
Rb1 S4 B2 Sr1 -121.9(7) . . . 8_655 ?
Rb1 S4 B2 Sr1 80.5(7) . . . . ?
Rb1 S4 B2 Sr1 75.32(11) 8_655 . . 8_655 ?
Rb1 S4 B2 Sr3 3.2(10) . . . 2_564 ?
Rb1 S4 B2 Sr3 -159.64(19) 8_655 . . 2_564 ?
Rb1 S4 B2 S6 122.8(3) 8_655 . . . ?
Rb1 S4 B2 S6 -74.3(8) . . . . ?
Rb1 S4 B2 S5 102.5(7) . . . . ?
Rb1 S4 B2 S5 -60.3(4) 8_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_longtime
_database_code_depnum_ccdc_archive 'CCDC 2299856'
loop_
_audit_author_name
_audit_author_address
'Yihan Yun'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 Br Rb S6 Sr3'
_chemical_formula_sum            'B2 Br Rb S6 Sr3'
_chemical_formula_weight         642.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.044(4)
_cell_length_b                   10.978(3)
_cell_length_c                   7.8706(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1299.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8683
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    19.972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2217
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1760 before and 0.1018 after correction.
The Ratio of minimum to maximum transmission is 0.2973.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1491
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1484
_reflns_number_total             1491
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.390
_refine_ls_abs_structure_details 
;
 Flack x determined using 680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+1.3754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.527(9)
 0.473(9)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.000000 0.53631(5) 0.76990(7) 0.01439(15) Uani 1 2 d S T P . .
Sr2 Sr 0.71018(2) 0.69927(3) 0.26294(6) 0.01306(13) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.65794(6) 0.23058(9) 0.02085(19) Uani 1 2 d S T P . .
Rb1 Rb 0.500000 0.35521(7) 0.28407(13) 0.0307(2) Uani 1 2 d S T P . .
S1 S 0.87907(9) 0.33883(11) 0.54732(15) 0.0144(2) Uani 1 1 d . . . . .
S2 S 0.86572(8) 0.61902(10) 0.50338(16) 0.0144(2) Uani 1 1 d . . . . .
S3 S 0.69952(8) 0.44843(12) 0.41678(18) 0.0197(3) Uani 1 1 d . . . . .
B1 B 0.8110(3) 0.4701(4) 0.4904(7) 0.0130(10) 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 Sr1 4.0152(10) 2_765 ?
Sr1 Br2 3.3709(12) 6_665 ?
Sr1 S1 3.1554(14) 3_565 ?
Sr1 S1 3.3285(14) . ?
Sr1 S1 3.3286(14) 4_755 ?
Sr1 S1 3.1554(14) 2_765 ?
Sr1 S2 3.0505(14) . ?
Sr1 S2 3.2196(13) 3_565 ?
Sr1 S2 3.0505(14) 4_755 ?
Sr1 S2 3.2196(13) 2_765 ?
Sr1 B1 3.332(5) 2_765 ?
Sr1 B1 3.332(5) 3_565 ?
Sr2 Sr2 4.2618(9) 6_665 ?
Sr2 Sr2 4.2618(9) 6_664 ?
Sr2 Br2 3.2045(9) . ?
Sr2 S1 3.0265(14) 8_655 ?
Sr2 S1 3.0840(15) 3_564 ?
Sr2 S2 3.0752(13) 6_664 ?
Sr2 S2 3.1358(14) . ?
Sr2 S3 3.0125(14) . ?
Sr2 S3 3.2854(16) 8_655 ?
Sr2 S3 3.1746(15) 3_564 ?
Sr2 B1 3.218(5) 3_564 ?
Sr2 B1 3.440(5) . ?
Br2 Rb1 4.3587(16) 2_665 ?
Br2 Rb1 3.3500(13) . ?
Br2 Rb1 3.5172(15) 2_664 ?
Rb1 S1 3.3645(15) 6_654 ?
Rb1 S1 3.3645(15) 7_454 ?
Rb1 S2 3.7127(16) 5_445 ?
Rb1 S2 3.7127(16) 8_645 ?
Rb1 S3 3.3389(14) . ?
Rb1 S3 3.3390(14) 4_655 ?
S1 B1 1.824(5) . ?
S2 B1 1.834(5) . ?
S3 B1 1.790(5) . ?

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
Br2 Sr1 Sr1 106.72(2) 6_665 2_765 ?
S1 Sr1 Sr1 112.74(3) 4_755 2_765 ?
S1 Sr1 Sr1 53.71(3) 2_765 2_765 ?
S1 Sr1 Sr1 112.74(3) . 2_765 ?
S1 Sr1 Sr1 53.71(3) 3_565 2_765 ?
S1 Sr1 Br2 126.89(3) 4_755 6_665 ?
S1 Sr1 Br2 68.34(3) 3_565 6_665 ?
S1 Sr1 Br2 126.89(3) . 6_665 ?
S1 Sr1 Br2 68.34(3) 2_765 6_665 ?
S1 Sr1 S1 164.22(3) 3_565 4_755 ?
S1 Sr1 S1 70.42(5) 2_765 3_565 ?
S1 Sr1 S1 109.39(4) 3_565 . ?
S1 Sr1 S1 164.22(3) 2_765 . ?
S1 Sr1 S1 109.39(4) 2_765 4_755 ?
S1 Sr1 S1 66.26(5) . 4_755 ?
S1 Sr1 S2 101.36(4) 2_765 3_565 ?
S1 Sr1 S2 101.36(4) 3_565 2_765 ?
S1 Sr1 S2 58.22(4) 3_565 3_565 ?
S1 Sr1 S2 58.22(4) 2_765 2_765 ?
S1 Sr1 B1 32.51(9) 3_565 3_565 ?
S1 Sr1 B1 98.09(9) 3_565 2_765 ?
S1 Sr1 B1 32.51(9) 2_765 2_765 ?
S1 Sr1 B1 136.62(9) 4_755 3_565 ?
S1 Sr1 B1 78.11(9) . 3_565 ?
S1 Sr1 B1 136.62(9) . 2_765 ?
S1 Sr1 B1 78.11(9) 4_755 2_765 ?
S1 Sr1 B1 98.09(9) 2_765 3_565 ?
S2 Sr1 Sr1 48.35(3) 3_565 2_765 ?
S2 Sr1 Sr1 48.35(3) 2_765 2_765 ?
S2 Sr1 Sr1 137.14(3) . 2_765 ?
S2 Sr1 Sr1 137.14(3) 4_755 2_765 ?
S2 Sr1 Br2 125.44(3) 2_765 6_665 ?
S2 Sr1 Br2 68.93(3) 4_755 6_665 ?
S2 Sr1 Br2 125.44(3) 3_565 6_665 ?
S2 Sr1 Br2 68.93(3) . 6_665 ?
S2 Sr1 S1 87.98(4) . 3_565 ?
S2 Sr1 S1 107.36(4) 2_765 . ?
S2 Sr1 S1 57.99(4) 4_755 4_755 ?
S2 Sr1 S1 136.75(4) 4_755 3_565 ?
S2 Sr1 S1 101.18(4) 4_755 . ?
S2 Sr1 S1 107.36(4) 3_565 4_755 ?
S2 Sr1 S1 87.98(4) 4_755 2_765 ?
S2 Sr1 S1 57.99(4) . . ?
S2 Sr1 S1 67.20(3) 2_765 4_755 ?
S2 Sr1 S1 136.75(4) . 2_765 ?
S2 Sr1 S1 101.18(4) . 4_755 ?
S2 Sr1 S1 67.20(3) 3_565 . ?
S2 Sr1 S2 164.94(3) 4_755 3_565 ?
S2 Sr1 S2 97.74(4) . 3_565 ?
S2 Sr1 S2 77.72(5) 2_765 3_565 ?
S2 Sr1 S2 97.74(4) 4_755 2_765 ?
S2 Sr1 S2 82.94(5) 4_755 . ?
S2 Sr1 S2 164.94(3) . 2_765 ?
S2 Sr1 B1 78.42(9) . 3_565 ?
S2 Sr1 B1 32.45(8) 3_565 3_565 ?
S2 Sr1 B1 158.37(9) . 2_765 ?
S2 Sr1 B1 103.12(9) 2_765 3_565 ?
S2 Sr1 B1 32.45(8) 2_765 2_765 ?
S2 Sr1 B1 103.12(9) 3_565 2_765 ?
S2 Sr1 B1 158.37(9) 4_755 3_565 ?
S2 Sr1 B1 78.42(9) 4_755 2_765 ?
B1 Sr1 Sr1 59.03(9) 2_765 2_765 ?
B1 Sr1 Sr1 59.03(9) 3_565 2_765 ?
B1 Sr1 Br2 93.94(8) 3_565 6_665 ?
B1 Sr1 Br2 93.94(8) 2_765 6_665 ?
B1 Sr1 B1 117.17(18) 2_765 3_565 ?
Sr2 Sr2 Sr2 134.85(2) 6_665 6_664 ?
Br2 Sr2 Sr2 112.819(19) . 6_665 ?
Br2 Sr2 Sr2 103.95(2) . 6_664 ?
Br2 Sr2 S3 123.72(3) . 8_655 ?
Br2 Sr2 B1 109.28(10) . 3_564 ?
Br2 Sr2 B1 111.89(9) . . ?
S1 Sr2 Sr2 108.17(3) 3_564 6_665 ?
S1 Sr2 Sr2 45.23(2) 3_564 6_664 ?
S1 Sr2 Sr2 46.33(3) 8_655 6_665 ?
S1 Sr2 Sr2 132.48(3) 8_655 6_664 ?
S1 Sr2 Br2 72.10(3) 8_655 . ?
S1 Sr2 Br2 138.59(3) 3_564 . ?
S1 Sr2 S1 147.26(2) 8_655 3_564 ?
S1 Sr2 S2 91.55(4) 8_655 . ?
S1 Sr2 S2 71.29(4) 3_564 . ?
S1 Sr2 S2 89.89(4) 8_655 6_664 ?
S1 Sr2 S3 150.56(4) 8_655 3_564 ?
S1 Sr2 S3 60.00(4) 3_564 3_564 ?
S1 Sr2 S3 88.57(3) 3_564 8_655 ?
S1 Sr2 S3 59.30(4) 8_655 8_655 ?
S1 Sr2 B1 79.86(9) 3_564 . ?
S1 Sr2 B1 100.43(9) 8_655 . ?
S1 Sr2 B1 173.93(9) 8_655 3_564 ?
S1 Sr2 B1 33.55(10) 3_564 3_564 ?
S2 Sr2 Sr2 114.89(3) . 6_664 ?
S2 Sr2 Sr2 47.27(3) 6_664 6_664 ?
S2 Sr2 Sr2 46.08(2) . 6_665 ?
S2 Sr2 Sr2 123.25(3) 6_664 6_665 ?
S2 Sr2 Br2 138.12(3) . . ?
S2 Sr2 Br2 70.89(3) 6_664 . ?
S2 Sr2 S1 91.62(4) 6_664 3_564 ?
S2 Sr2 S2 149.343(17) 6_664 . ?
S2 Sr2 S3 72.72(3) . 8_655 ?
S2 Sr2 S3 81.85(4) 6_664 8_655 ?
S2 Sr2 S3 114.34(3) . 3_564 ?
S2 Sr2 S3 75.08(4) 6_664 3_564 ?
S2 Sr2 B1 31.95(8) . . ?
S2 Sr2 B1 96.14(10) 6_664 3_564 ?
S2 Sr2 B1 83.59(10) . 3_564 ?
S2 Sr2 B1 169.68(9) 6_664 . ?
S3 Sr2 Sr2 47.61(3) 8_655 6_665 ?
S3 Sr2 Sr2 128.68(3) . 6_664 ?
S3 Sr2 Sr2 49.85(3) 3_564 6_664 ?
S3 Sr2 Sr2 83.27(3) . 6_665 ?
S3 Sr2 Sr2 160.08(3) 3_564 6_665 ?
S3 Sr2 Sr2 90.37(3) 8_655 6_664 ?
S3 Sr2 Br2 81.37(3) . . ?
S3 Sr2 Br2 79.03(3) 3_564 . ?
S3 Sr2 S1 98.16(4) . 8_655 ?
S3 Sr2 S1 98.11(4) . 3_564 ?
S3 Sr2 S2 62.63(3) . . ?
S3 Sr2 S2 147.17(4) . 6_664 ?
S3 Sr2 S3 82.84(2) . 3_564 ?
S3 Sr2 S3 129.42(5) . 8_655 ?
S3 Sr2 S3 139.68(4) 3_564 8_655 ?
S3 Sr2 B1 32.51(10) 3_564 3_564 ?
S3 Sr2 B1 31.32(9) . . ?
S3 Sr2 B1 95.47(9) 3_564 . ?
S3 Sr2 B1 76.40(9) . 3_564 ?
S3 Sr2 B1 103.59(9) 8_655 . ?
B1 Sr2 Sr2 53.35(9) 3_564 6_664 ?
B1 Sr2 Sr2 123.21(9) . 6_664 ?
B1 Sr2 Sr2 129.34(10) 3_564 6_665 ?
B1 Sr2 Sr2 65.59(8) . 6_665 ?
B1 Sr2 S3 122.12(10) 3_564 8_655 ?
B1 Sr2 B1 73.54(7) 3_564 . ?
Sr1 Br2 Rb1 97.62(3) 6_664 2_664 ?
Sr1 Br2 Rb1 86.63(2) 6_664 2_665 ?
Sr2 Br2 Sr1 81.472(14) . 6_664 ?
Sr2 Br2 Sr1 81.472(14) 4_655 6_664 ?
Sr2 Br2 Sr2 161.31(3) . 4_655 ?
Sr2 Br2 Rb1 97.498(15) 4_655 . ?
Sr2 Br2 Rb1 85.714(16) . 2_665 ?
Sr2 Br2 Rb1 94.889(16) . 2_664 ?
Sr2 Br2 Rb1 94.888(16) 4_655 2_664 ?
Sr2 Br2 Rb1 85.714(16) 4_655 2_665 ?
Sr2 Br2 Rb1 97.498(14) . . ?
Rb1 Br2 Sr1 167.51(3) . 6_664 ?
Rb1 Br2 Rb1 80.88(2) . 2_665 ?
Rb1 Br2 Rb1 175.75(3) 2_664 2_665 ?
Rb1 Br2 Rb1 94.87(3) . 2_664 ?
Sr1 Rb1 Sr2 139.927(13) 6_654 . ?
Sr1 Rb1 Sr2 68.528(12) 6_654 5_445 ?
Sr1 Rb1 Sr2 68.528(12) 6_654 8_645 ?
Sr2 Rb1 Sr2 71.454(17) 8_645 . ?
Sr2 Rb1 Sr2 136.94(2) 5_445 8_645 ?
Sr2 Rb1 Sr2 151.103(17) 5_445 . ?
Br2 Rb1 Sr1 171.29(3) . 6_654 ?
Br2 Rb1 Sr1 89.13(2) 2_665 6_654 ?
Br2 Rb1 Sr2 91.172(16) 2_665 5_445 ?
Br2 Rb1 Sr2 93.737(19) 2_665 . ?
Br2 Rb1 Sr2 110.971(13) . 5_445 ?
Br2 Rb1 Sr2 40.136(13) . . ?
Br2 Rb1 Sr2 110.971(13) . 8_645 ?
Br2 Rb1 Sr2 91.172(16) 2_665 8_645 ?
Br2 Rb1 Br2 99.57(3) . 2_665 ?
Br2 Rb1 S1 123.95(4) . 7_454 ?
Br2 Rb1 S1 123.95(4) . 6_654 ?
Br2 Rb1 S2 138.70(3) . 8_645 ?
Br2 Rb1 S2 138.70(3) . 5_445 ?
Br2 Rb1 S2 60.45(3) 2_665 5_445 ?
Br2 Rb1 S2 60.45(3) 2_665 8_645 ?
S1 Rb1 Sr1 49.66(3) 7_454 6_654 ?
S1 Rb1 Sr1 49.66(3) 6_654 6_654 ?
S1 Rb1 Sr2 104.60(3) 7_454 8_645 ?
S1 Rb1 Sr2 41.07(2) 6_654 8_645 ?
S1 Rb1 Sr2 104.60(3) 6_654 5_445 ?
S1 Rb1 Sr2 96.87(3) 6_654 . ?
S1 Rb1 Sr2 41.07(2) 7_454 5_445 ?
S1 Rb1 Sr2 144.43(4) 7_454 . ?
S1 Rb1 Br2 121.83(3) 7_454 2_665 ?
S1 Rb1 Br2 121.83(3) 6_654 2_665 ?
S1 Rb1 S1 65.47(5) 7_454 6_654 ?
S1 Rb1 S2 61.38(3) 7_454 5_445 ?
S1 Rb1 S2 96.29(4) 7_454 8_645 ?
S1 Rb1 S2 96.29(4) 6_654 5_445 ?
S1 Rb1 S2 61.38(3) 6_654 8_645 ?
S2 Rb1 Sr1 46.68(2) 8_645 6_654 ?
S2 Rb1 Sr1 46.68(2) 5_445 6_654 ?
S2 Rb1 Sr2 41.86(2) 5_445 5_445 ?
S2 Rb1 Sr2 105.52(3) 8_645 5_445 ?
S2 Rb1 Sr2 101.65(3) 8_645 . ?
S2 Rb1 Sr2 105.52(3) 5_445 8_645 ?
S2 Rb1 Sr2 41.86(2) 8_645 8_645 ?
S2 Rb1 Sr2 154.16(3) 5_445 . ?
S2 Rb1 S2 65.93(4) 5_445 8_645 ?
S3 Rb1 Sr1 108.33(3) 4_655 6_654 ?
S3 Rb1 Sr1 108.33(3) . 6_654 ?
S3 Rb1 Sr2 163.60(4) 4_655 8_645 ?
S3 Rb1 Sr2 44.50(3) . 8_645 ?
S3 Rb1 Sr2 163.60(4) . 5_445 ?
S3 Rb1 Sr2 44.50(3) 4_655 5_445 ?
S3 Rb1 Sr2 110.63(3) 4_655 . ?
S3 Rb1 Sr2 36.77(2) . . ?
S3 Rb1 Br2 74.65(3) 4_655 . ?
S3 Rb1 Br2 74.65(3) . . ?
S3 Rb1 Br2 72.54(3) . 2_665 ?
S3 Rb1 Br2 72.54(3) 4_655 2_665 ?
S3 Rb1 S1 83.18(4) 4_655 7_454 ?
S3 Rb1 S1 148.59(4) 4_655 6_654 ?
S3 Rb1 S1 148.59(4) . 7_454 ?
S3 Rb1 S1 83.18(4) . 6_654 ?
S3 Rb1 S2 123.90(4) . 5_445 ?
S3 Rb1 S2 123.90(4) 4_655 8_645 ?
S3 Rb1 S2 65.13(3) 4_655 5_445 ?
S3 Rb1 S2 65.13(3) . 8_645 ?
S3 Rb1 S3 128.05(6) . 4_655 ?
Sr1 S1 Sr1 76.47(3) 2_764 . ?
Sr1 S1 Rb1 110.28(4) 2_764 6_655 ?
Sr1 S1 Rb1 79.94(4) . 6_655 ?
Sr2 S1 Sr1 156.17(5) 3_565 2_764 ?
Sr2 S1 Sr1 87.94(4) 8_645 2_764 ?
Sr2 S1 Sr1 164.04(4) 8_645 . ?
Sr2 S1 Sr1 104.42(4) 3_565 . ?
Sr2 S1 Sr2 88.44(4) 8_645 3_565 ?
Sr2 S1 Rb1 109.20(4) 8_645 6_655 ?
Sr2 S1 Rb1 93.15(4) 3_565 6_655 ?
B1 S1 Sr1 85.51(16) . . ?
B1 S1 Sr1 79.09(16) . 2_764 ?
B1 S1 Sr2 77.26(17) . 3_565 ?
B1 S1 Sr2 88.23(17) . 8_645 ?
B1 S1 Rb1 160.05(17) . 6_655 ?
Sr1 S2 Sr1 79.59(3) . 2_764 ?
Sr1 S2 Sr2 173.12(5) . . ?
Sr1 S2 Sr2 88.98(4) . 6_665 ?
Sr1 S2 Rb1 99.63(4) . 5 ?
Sr1 S2 Rb1 76.30(3) 2_764 5 ?
Sr2 S2 Sr1 105.82(4) . 2_764 ?
Sr2 S2 Sr1 162.89(4) 6_665 2_764 ?
Sr2 S2 Sr2 86.65(3) 6_665 . ?
Sr2 S2 Rb1 93.31(4) 6_665 5 ?
Sr2 S2 Rb1 85.94(3) . 5 ?
B1 S2 Sr1 94.03(17) . . ?
B1 S2 Sr1 77.15(16) . 2_764 ?
B1 S2 Sr2 83.21(17) . . ?
B1 S2 Sr2 116.67(17) . 6_665 ?
B1 S2 Rb1 147.27(17) . 5 ?
Sr2 S3 Sr2 82.54(3) 3_565 8_645 ?
Sr2 S3 Sr2 126.23(5) . 8_645 ?
Sr2 S3 Sr2 144.01(5) . 3_565 ?
Sr2 S3 Rb1 90.07(4) 8_645 . ?
Sr2 S3 Rb1 101.67(4) . . ?
Sr2 S3 Rb1 99.05(4) 3_565 . ?
B1 S3 Sr2 75.09(16) . 3_565 ?
B1 S3 Sr2 80.94(16) . 8_645 ?
B1 S3 Sr2 87.65(16) . . ?
B1 S3 Rb1 169.78(16) . . ?
Sr1 B1 Sr2 96.92(13) 2_764 . ?
Sr2 B1 Sr1 137.49(16) 3_565 2_764 ?
Sr2 B1 Sr2 124.17(16) 3_565 . ?
S1 B1 Sr1 68.41(16) . 2_764 ?
S1 B1 Sr2 69.18(15) . 3_565 ?
S1 B1 Sr2 162.4(2) . . ?
S1 B1 S2 116.0(3) . . ?
S2 B1 Sr1 70.40(16) . 2_764 ?
S2 B1 Sr2 64.83(15) . . ?
S2 B1 Sr2 133.6(2) . 3_565 ?
S3 B1 Sr1 128.9(2) . 2_764 ?
S3 B1 Sr2 61.03(15) . . ?
S3 B1 Sr2 72.40(16) . 3_565 ?
S3 B1 S1 120.1(3) . . ?
S3 B1 S2 123.9(3) . . ?

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
Sr1 S1 B1 Sr1 77.07(4) . . . 2_764 ?
Sr1 S1 B1 Sr2 177.04(7) 2_764 . . 3_565 ?
Sr1 S1 B1 Sr2 112.0(8) . . . . ?
Sr1 S1 B1 Sr2 -105.89(5) . . . 3_565 ?
Sr1 S1 B1 Sr2 35.0(8) 2_764 . . . ?
Sr1 S1 B1 S2 23.6(2) . . . . ?
Sr1 S1 B1 S2 -53.5(2) 2_764 . . . ?
Sr1 S1 B1 S3 -159.5(3) . . . . ?
Sr1 S1 B1 S3 123.5(3) 2_764 . . . ?
Sr1 S2 B1 Sr1 -78.35(5) . . . 2_764 ?
Sr1 S2 B1 Sr2 59.5(3) . . . 3_565 ?
Sr1 S2 B1 Sr2 137.9(3) 2_764 . . 3_565 ?
Sr1 S2 B1 Sr2 173.66(5) . . . . ?
Sr1 S2 B1 Sr2 -107.98(6) 2_764 . . . ?
Sr1 S2 B1 S1 52.5(2) 2_764 . . . ?
Sr1 S2 B1 S1 -25.8(3) . . . . ?
Sr1 S2 B1 S3 -124.3(3) 2_764 . . . ?
Sr1 S2 B1 S3 157.3(3) . . . . ?
Sr2 S1 B1 Sr1 -177.04(7) 3_565 . . 2_764 ?
Sr2 S1 B1 Sr1 -88.24(5) 8_645 . . 2_764 ?
Sr2 S1 B1 Sr2 88.80(5) 8_645 . . 3_565 ?
Sr2 S1 B1 Sr2 -53.3(8) 8_645 . . . ?
Sr2 S1 B1 Sr2 -142.1(8) 3_565 . . . ?
Sr2 S1 B1 S2 129.4(3) 3_565 . . . ?
Sr2 S1 B1 S2 -141.8(3) 8_645 . . . ?
Sr2 S1 B1 S3 35.2(3) 8_645 . . . ?
Sr2 S1 B1 S3 -53.6(3) 3_565 . . . ?
Sr2 S2 B1 Sr1 107.98(6) . . . 2_764 ?
Sr2 S2 B1 Sr1 -169.24(7) 6_665 . . 2_764 ?
Sr2 S2 B1 Sr2 -114.2(3) . . . 3_565 ?
Sr2 S2 B1 Sr2 -31.4(4) 6_665 . . 3_565 ?
Sr2 S2 B1 Sr2 82.78(10) 6_665 . . . ?
Sr2 S2 B1 S1 -116.7(2) 6_665 . . . ?
Sr2 S2 B1 S1 160.5(3) . . . . ?
Sr2 S2 B1 S3 -16.3(3) . . . . ?
Sr2 S2 B1 S3 66.4(3) 6_665 . . . ?
Sr2 S3 B1 Sr1 137.5(3) 3_565 . . 2_764 ?
Sr2 S3 B1 Sr1 -74.4(2) . . . 2_764 ?
Sr2 S3 B1 Sr1 52.9(2) 8_645 . . 2_764 ?
Sr2 S3 B1 Sr2 148.11(7) . . . 3_565 ?
Sr2 S3 B1 Sr2 127.27(6) 8_645 . . . ?
Sr2 S3 B1 Sr2 -84.63(5) 8_645 . . 3_565 ?
Sr2 S3 B1 Sr2 -148.11(7) 3_565 . . . ?
Sr2 S3 B1 S1 -159.8(3) . . . . ?
Sr2 S3 B1 S1 52.1(3) 3_565 . . . ?
Sr2 S3 B1 S1 -32.5(3) 8_645 . . . ?
Sr2 S3 B1 S2 -131.2(3) 3_565 . . . ?
Sr2 S3 B1 S2 16.9(3) . . . . ?
Sr2 S3 B1 S2 144.2(3) 8_645 . . . ?
Rb1 S1 B1 Sr1 120.2(5) 6_655 . . 2_764 ?
Rb1 S1 B1 Sr2 -62.8(5) 6_655 . . 3_565 ?
Rb1 S1 B1 Sr2 155.2(4) 6_655 . . . ?
Rb1 S1 B1 S2 66.7(6) 6_655 . . . ?
Rb1 S1 B1 S3 -116.3(4) 6_655 . . . ?
Rb1 S2 B1 Sr1 36.5(3) 5 . . 2_764 ?
Rb1 S2 B1 Sr2 174.32(7) 5 . . 3_565 ?
Rb1 S2 B1 Sr2 -71.5(3) 5 . . . ?
Rb1 S2 B1 S1 89.0(4) 5 . . . ?
Rb1 S2 B1 S3 -87.9(4) 5 . . . ?
Rb1 S3 B1 Sr1 81.6(10) . . . 2_764 ?
Rb1 S3 B1 Sr2 155.9(10) . . . . ?
Rb1 S3 B1 Sr2 -56.0(10) . . . 3_565 ?
Rb1 S3 B1 S1 -3.9(12) . . . . ?
Rb1 S3 B1 S2 172.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.527(9)
2 0.473(9)

