# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_K3Mn2Sb3S8
_database_code_depnum_ccdc_archive 'CCDC 2060369'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-31 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            'K3 Mn2 S8 Sb3'
_chemical_formula_weight         848.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 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'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.070(2)
_cell_length_b                   17.070(2)
_cell_length_c                   11.520(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3356.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3363
_cell_measurement_theta_min      3.1949
_cell_measurement_theta_max      29.4470

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.360
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    7.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            10227
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1550
_reflns_number_gt                1475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.999
_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)+(0.0884P)²+212.3055P] 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   0.05(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1550
_refine_ls_number_parameters     85
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
K1 K 0.0628(11) 0.2076(10) 0.0826(11) 0.150(6) Uani 1 1 d . . . . .
Mn Mn 0.24261(19) 0.4059(2) 0.0947(3) 0.0218(7) Uani 1 1 d . . . . .
Sb1 Sb 0.23834(10) 0.23834(10) 0.33979(19) 0.0312(6) Uani 1 2 d S T P . .
Sb2 Sb 0.07727(10) 0.40236(10) 0.36630(13) 0.0371(6) Uani 1 1 d . . . . .
S1 S 0.2580(4) 0.2580(4) 0.0512(7) 0.038(2) Uani 1 2 d S T P . .
S2 S 0.2305(4) 0.3847(3) 0.3197(5) 0.0322(13) Uani 1 1 d . . . . .
S3 S 0.0569(3) 0.2608(3) 0.3660(5) 0.0311(12) Uani 1 1 d . . . . .
S4 S 0.0917(4) 0.4037(4) 0.0747(4) 0.0316(12) Uani 1 1 d . . . . .
S5A S 0.3971(9) 0.3971(9) 0.1056(18) 0.043(4) Uiso 0.5 2 d S . P . .
S5B S 0.0744(11) 0.0744(11) 0.572(2) 0.060(6) Uiso 0.5 2 d S . P . .
K2 K 0.0739(3) 0.0739(3) 0.4087(5) 0.0144(12) Uani 0.911(4) 2 d S T P . .
K3 K 0.072(2) 0.072(2) 0.264(4) 0.007(11) Uiso 0.089(4) 2 d S . 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
K1 K1 2.87(4) 5 ?
K1 K3 3.12(4) . ?
K1 S2 3.331(15) 15_554 ?
K1 S4 3.384(19) . ?
K1 S3 3.390(14) . ?
K1 S2 3.409(18) 11_455 ?
K1 S1 3.46(2) . ?
K1 K1 3.50(3) 8 ?
K1 K2 4.400(16) . ?
Mn S4 2.587(7) . ?
Mn S1 2.587(7) . ?
Mn S3 2.616(6) 12 ?
Mn S2 2.624(6) . ?
Mn S5A 2.644(15) . ?
Mn S3 2.711(6) 15_554 ?
Mn K2 3.811(6) 10_554 ?
Sb1 S1 2.437(8) 10 ?
Sb1 S2 2.513(6) . ?
Sb1 S2 2.513(6) 8 ?
Sb1 K2 4.049(6) . ?
Sb1 K3 4.10(5) . ?
Sb2 S4 2.425(5) 15 ?
Sb2 S3 2.441(6) . ?
Sb2 S2 2.687(7) . ?
S1 Sb1 2.437(8) 10_554 ?
S1 Mn 2.587(7) 8 ?
S1 K1 3.46(2) 8 ?
S2 K1 3.331(15) 15 ?
S2 K1 3.409(18) 12 ?
S3 Mn 2.616(7) 11_455 ?
S3 Mn 2.711(6) 15 ?
S3 K2 3.242(7) . ?
S3 K3 3.44(4) . ?
S4 Sb2 2.425(5) 15_554 ?
S5A S5B 0.79(3) 10_554 ?
S5A K2 2.37(2) 10_554 ?
S5A Mn 2.644(15) 8 ?
S5A K2 3.063(19) 12 ?
S5A K2 3.063(19) 11 ?
S5A K3 3.39(4) 12 ?
S5A K3 3.39(4) 11 ?
S5B S5A 0.79(3) 10 ?
S5B K2 1.88(3) . ?
S5B K2 2.54(2) 3_556 ?
S5B K2 2.54(2) 4_556 ?
S5B K3 3.14(5) 4_556 ?
S5B K3 3.14(5) 3_556 ?
S5B K3 3.54(6) . ?
K2 K3 1.66(5) . ?
K2 S5A 2.37(2) 10 ?
K2 S5B 2.54(2) 4_556 ?
K2 S5B 2.54(2) 3_556 ?
K2 S5A 3.063(19) 12_545 ?
K2 S5A 3.063(19) 11_455 ?
K2 S3 3.242(7) 8 ?
K2 K2 3.284(10) 4_556 ?
K2 K2 3.284(10) 3_556 ?
K2 K2 3.567(12) 2 ?
K3 K1 3.12(4) 8 ?
K3 S5B 3.14(4) 4_556 ?
K3 S5B 3.14(4) 3_556 ?
K3 S5A 3.39(4) 12_545 ?
K3 S5A 3.39(4) 11_455 ?
K3 S3 3.44(4) 8 ?
K3 K3 3.49(11) 2 ?
K3 K2 3.90(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K1 K1 K3 118.9(11) 5 . ?
K1 K1 S2 66.2(5) 5 15_554 ?
K3 K1 S2 146.1(8) . 15_554 ?
K1 K1 S4 95.2(3) 5 . ?
K3 K1 S4 138.0(11) . . ?
S2 K1 S4 67.8(4) 15_554 . ?
K1 K1 S3 128.1(8) 5 . ?
K3 K1 S3 63.6(9) . . ?
S2 K1 S3 143.0(6) 15_554 . ?
S4 K1 S3 76.4(4) . . ?
K1 K1 S2 63.4(6) 5 11_455 ?
K3 K1 S2 93.1(7) . 11_455 ?
S2 K1 S2 116.2(5) 15_554 11_455 ?
S4 K1 S2 80.4(4) . 11_455 ?
S3 K1 S2 64.7(3) . 11_455 ?
K1 K1 S1 130.6(7) 5 . ?
K3 K1 S1 101.8(9) . . ?
S2 K1 S1 64.4(3) 15_554 . ?
S4 K1 S1 67.1(4) . . ?
S3 K1 S1 93.6(5) . . ?
S2 K1 S1 144.7(6) 11_455 . ?
K1 K1 K1 121.9(3) 5 8 ?
K3 K1 K1 56.0(6) . 8 ?
S2 K1 K1 92.0(3) 15_554 8 ?
S4 K1 K1 126.6(3) . 8 ?
S3 K1 K1 102.2(3) . 8 ?
S2 K1 K1 148.2(3) 11_455 8 ?
S1 K1 K1 59.7(3) . 8 ?
K1 K1 K2 126.8(6) 5 . ?
K3 K1 K2 16.6(8) . . ?
S2 K1 K2 158.4(5) 15_554 . ?
S4 K1 K2 122.0(4) . . ?
S3 K1 K2 47.0(2) . . ?
S2 K1 K2 85.2(3) 11_455 . ?
S1 K1 K2 100.2(4) . . ?
K1 K1 K2 66.6(2) 8 . ?
S4 Mn S1 94.0(3) . . ?
S4 Mn S3 90.4(2) . 12 ?
S1 Mn S3 175.3(3) . 12 ?
S4 Mn S2 90.4(2) . . ?
S1 Mn S2 93.7(2) . . ?
S3 Mn S2 87.9(2) 12 . ?
S4 Mn S5A 175.2(4) . . ?
S1 Mn S5A 81.5(4) . . ?
S3 Mn S5A 94.1(4) 12 . ?
S2 Mn S5A 91.4(5) . . ?
S4 Mn S3 83.98(18) . 15_554 ?
S1 Mn S3 92.4(2) . 15_554 ?
S3 Mn S3 86.4(2) 12 15_554 ?
S2 Mn S3 172.0(2) . 15_554 ?
S5A Mn S3 94.6(5) . 15_554 ?
S4 Mn K2 140.33(17) . 10_554 ?
S1 Mn K2 84.0(2) . 10_554 ?
S3 Mn K2 91.53(17) 12 10_554 ?
S2 Mn K2 129.22(19) . 10_554 ?
S5A Mn K2 38.0(5) . 10_554 ?
S3 Mn K2 56.64(15) 15_554 10_554 ?
S1 Sb1 S2 93.9(2) 10 . ?
S1 Sb1 S2 93.9(2) 10 8 ?
S2 Sb1 S2 95.6(3) . 8 ?
S1 Sb1 K2 80.7(3) 10 . ?
S2 Sb1 K2 132.11(16) . . ?
S2 Sb1 K2 132.11(15) 8 . ?
S1 Sb1 K3 104.3(7) 10 . ?
S2 Sb1 K3 129.1(3) . . ?
S2 Sb1 K3 129.1(3) 8 . ?
K2 Sb1 K3 23.6(7) . . ?
S4 Sb2 S3 93.6(2) 15 . ?
S4 Sb2 S2 94.1(2) 15 . ?
S3 Sb2 S2 91.59(19) . . ?
Sb1 S1 Mn 99.9(3) 10_554 8 ?
Sb1 S1 Mn 99.9(3) 10_554 . ?
Mn S1 Mn 99.3(4) 8 . ?
Sb1 S1 K1 97.8(3) 10_554 . ?
Mn S1 K1 153.4(4) 8 . ?
Mn S1 K1 97.1(3) . . ?
Sb1 S1 K1 97.8(3) 10_554 8 ?
Mn S1 K1 97.1(3) 8 8 ?
Mn S1 K1 153.4(4) . 8 ?
K1 S1 K1 60.7(6) . 8 ?
Sb1 S2 Mn 102.9(2) . . ?
Sb1 S2 Sb2 98.3(2) . . ?
Mn S2 Sb2 105.0(2) . . ?
Sb1 S2 K1 99.6(4) . 15 ?
Mn S2 K1 146.7(4) . 15 ?
Sb2 S2 K1 95.5(3) . 15 ?
Sb1 S2 K1 147.1(4) . 12 ?
Mn S2 K1 100.3(3) . 12 ?
Sb2 S2 K1 97.8(3) . 12 ?
K1 S2 K1 50.4(6) 15 12 ?
Sb2 S3 Mn 99.4(2) . 11_455 ?
Sb2 S3 Mn 89.24(19) . 15 ?
Mn S3 Mn 93.6(2) 11_455 15 ?
Sb2 S3 K2 164.0(3) . . ?
Mn S3 K2 92.28(19) 11_455 . ?
Mn S3 K2 79.05(18) 15 . ?
Sb2 S3 K1 105.2(4) . . ?
Mn S3 K1 101.0(4) 11_455 . ?
Mn S3 K1 157.4(4) 15 . ?
K2 S3 K1 83.1(3) . . ?
Sb2 S3 K3 156.5(9) . . ?
Mn S3 K3 96.5(7) 11_455 . ?
Mn S3 K3 107.1(8) 15 . ?
K2 S3 K3 28.7(8) . . ?
K1 S3 K3 54.4(9) . . ?
Sb2 S4 Mn 92.6(2) 15_554 . ?
Sb2 S4 K1 99.5(3) 15_554 . ?
Mn S4 K1 99.1(4) . . ?
S5B S5A K2 43(2) 10_554 10_554 ?
S5B S5A Mn 123.7(12) 10_554 8 ?
K2 S5A Mn 98.7(6) 10_554 8 ?
S5B S5A Mn 123.7(12) 10_554 . ?
K2 S5A Mn 98.7(6) 10_554 . ?
Mn S5A Mn 96.4(7) 8 . ?
S5B S5A K2 42.9(12) 10_554 12 ?
K2 S5A K2 73.1(6) 10_554 12 ?
Mn S5A K2 166.1(7) 8 12 ?
Mn S5A K2 95.88(18) . 12 ?
S5B S5A K2 42.9(12) 10_554 11 ?
K2 S5A K2 73.1(6) 10_554 11 ?
Mn S5A K2 95.88(18) 8 11 ?
Mn S5A K2 166.1(7) . 11 ?
K2 S5A K2 71.2(5) 12 11 ?
S5B S5A K3 65(2) 10_554 12 ?
K2 S5A K3 101.9(10) 10_554 12 ?
Mn S5A K3 153.2(11) 8 12 ?
Mn S5A K3 97.2(8) . 12 ?
K2 S5A K3 29.4(8) 12 12 ?
K2 S5A K3 74.2(9) 11 12 ?
S5B S5A K3 65(2) 10_554 11 ?
K2 S5A K3 101.9(10) 10_554 11 ?
Mn S5A K3 97.2(8) 8 11 ?
Mn S5A K3 153.2(11) . 11 ?
K2 S5A K3 74.2(9) 12 11 ?
K2 S5A K3 29.4(8) 11 11 ?
K3 S5A K3 62.0(17) 12 11 ?
S5A S5B K2 120(3) 10 . ?
S5A S5B K2 124.9(15) 10 3_556 ?
K2 S5B K2 94.8(9) . 3_556 ?
S5A S5B K2 124.9(15) 10 4_556 ?
K2 S5B K2 94.8(9) . 4_556 ?
K2 S5B K2 89.2(9) 3_556 4_556 ?
S5A S5B K3 102(2) 10 4_556 ?
K2 S5B K3 126.8(13) . 4_556 ?
K2 S5B K3 86.1(11) 3_556 4_556 ?
K2 S5B K3 32.0(9) 4_556 4_556 ?
S5A S5B K3 102(2) 10 3_556 ?
K2 S5B K3 126.8(13) . 3_556 ?
K2 S5B K3 32.0(9) 3_556 3_556 ?
K2 S5B K3 86.1(11) 4_556 3_556 ?
K3 S5B K3 67.5(19) 4_556 3_556 ?
S5A S5B K3 120(3) 10 . ?
K2 S5B K3 0.5(10) . . ?
K2 S5B K3 94.5(10) 3_556 . ?
K2 S5B K3 94.5(10) 4_556 . ?
K3 S5B K3 126.5(10) 4_556 . ?
K3 S5B K3 126.5(10) 3_556 . ?
K3 K2 S5B 179(2) . . ?
K3 K2 S5A 164(2) . 10 ?
S5B K2 S5A 16.8(9) . 10 ?
K3 K2 S5B 94.1(14) . 4_556 ?
S5B K2 S5B 85.2(9) . 4_556 ?
S5A K2 S5B 97.1(7) 10 4_556 ?
K3 K2 S5B 94.1(14) . 3_556 ?
S5B K2 S5B 85.2(9) . 3_556 ?
S5A K2 S5B 97.1(7) 10 3_556 ?
S5B K2 S5B 89.9(9) 4_556 3_556 ?
K3 K2 S5A 86.1(12) . 12_545 ?
S5B K2 S5A 93.3(7) . 12_545 ?
S5A K2 S5A 102.9(4) 10 12_545 ?
S5B K2 S5A 99.7(6) 4_556 12_545 ?
S5B K2 S5A 12.3(5) 3_556 12_545 ?
K3 K2 S5A 86.1(12) . 11_455 ?
S5B K2 S5A 93.3(7) . 11_455 ?
S5A K2 S5A 102.9(4) 10 11_455 ?
S5B K2 S5A 12.3(5) 4_556 11_455 ?
S5B K2 S5A 99.7(6) 3_556 11_455 ?
S5A K2 S5A 108.4(5) 12_545 11_455 ?
K3 K2 S3 82.2(12) . . ?
S5B K2 S3 98.5(6) . . ?
S5A K2 S3 87.6(4) 10 . ?
S5B K2 S3 85.5(5) 4_556 . ?
S5B K2 S3 173.8(5) 3_556 . ?
S5A K2 S3 167.5(5) 12_545 . ?
S5A K2 S3 75.2(3) 11_455 . ?
K3 K2 S3 82.2(12) . 8 ?
S5B K2 S3 98.5(6) . 8 ?
S5A K2 S3 87.6(4) 10 8 ?
S5B K2 S3 173.8(5) 4_556 8 ?
S5B K2 S3 85.5(5) 3_556 8 ?
S5A K2 S3 75.2(3) 12_545 8 ?
S5A K2 S3 167.5(5) 11_455 8 ?
S3 K2 S3 98.8(3) . 8 ?
K3 K2 K2 128.8(14) . 4_556 ?
S5B K2 K2 50.4(6) . 4_556 ?
S5A K2 K2 63.2(5) 10 4_556 ?
S5B K2 K2 34.7(6) 4_556 4_556 ?
S5B K2 K2 86.9(6) 3_556 4_556 ?
S5A K2 K2 99.1(3) 12_545 4_556 ?
S5A K2 K2 43.8(4) 11_455 4_556 ?
S3 K2 K2 91.63(13) . 4_556 ?
S3 K2 K2 148.6(3) 8 4_556 ?
K3 K2 K2 128.8(14) . 3_556 ?
S5B K2 K2 50.4(6) . 3_556 ?
S5A K2 K2 63.2(5) 10 3_556 ?
S5B K2 K2 86.9(6) 4_556 3_556 ?
S5B K2 K2 34.7(6) 3_556 3_556 ?
S5A K2 K2 43.8(4) 12_545 3_556 ?
S5A K2 K2 99.1(3) 11_455 3_556 ?
S3 K2 K2 148.6(3) . 3_556 ?
S3 K2 K2 91.63(13) 8 3_556 ?
K2 K2 K2 65.8(2) 4_556 3_556 ?
K3 K2 K2 88.6(19) . 2 ?
S5B K2 K2 90.4(9) . 2 ?
S5A K2 K2 107.2(5) 10 2 ?
S5B K2 K2 45.4(4) 4_556 2 ?
S5B K2 K2 45.4(4) 3_556 2 ?
S5A K2 K2 54.4(3) 12_545 2 ?
S5A K2 K2 54.4(3) 11_455 2 ?
S3 K2 K2 129.25(13) . 2 ?
S3 K2 K2 129.25(13) 8 2 ?
K2 K2 K2 57.10(10) 4_556 2 ?
K2 K2 K2 57.10(10) 3_556 2 ?
K2 K3 K1 131.2(19) . . ?
K2 K3 K1 131.2(19) . 8 ?
K1 K3 K1 68.1(12) . 8 ?
K2 K3 S5B 53.9(12) . 4_556 ?
K1 K3 S5B 110.7(6) . 4_556 ?
K1 K3 S5B 174(2) 8 4_556 ?
K2 K3 S5B 53.9(12) . 3_556 ?
K1 K3 S5B 174(2) . 3_556 ?
K1 K3 S5B 110.7(6) 8 3_556 ?
S5B K3 S5B 69.9(15) 4_556 3_556 ?
K2 K3 S5A 64.5(12) . 12_545 ?
K1 K3 S5A 163.5(15) . 12_545 ?
K1 K3 S5A 97.9(5) 8 12_545 ?
S5B K3 S5A 82.4(14) 4_556 12_545 ?
S5B K3 S5A 13.3(5) 3_556 12_545 ?
K2 K3 S5A 64.5(12) . 11_455 ?
K1 K3 S5A 97.9(5) . 11_455 ?
K1 K3 S5A 163.5(15) 8 11_455 ?
S5B K3 S5A 13.3(5) 4_556 11_455 ?
S5B K3 S5A 82.4(14) 3_556 11_455 ?
S5A K3 S5A 94.4(15) 12_545 11_455 ?
K2 K3 S3 69.2(13) . . ?
K1 K3 S3 62.0(7) . . ?
K1 K3 S3 109.5(15) 8 . ?
S5B K3 S3 73.9(7) 4_556 . ?
S5B K3 S3 122.9(16) 3_556 . ?
S5A K3 S3 133.5(16) 12_545 . ?
S5A K3 S3 68.7(5) 11_455 . ?
K2 K3 S3 69.2(13) . 8 ?
K1 K3 S3 109.4(15) . 8 ?
K1 K3 S3 62.0(7) 8 8 ?
S5B K3 S3 122.9(16) 4_556 8 ?
S5B K3 S3 73.9(7) 3_556 8 ?
S5A K3 S3 68.7(5) 12_545 8 ?
S5A K3 S3 133.5(16) 11_455 8 ?
S3 K3 S3 91.5(13) . 8 ?
K2 K3 K3 91.4(19) . 2 ?
K1 K3 K3 119.2(10) . 2 ?
K1 K3 K3 119.2(10) 8 2 ?
S5B K3 K3 56.2(10) 4_556 2 ?
S5B K3 K3 56.2(10) 3_556 2 ?
S5A K3 K3 59.0(8) 12_545 2 ?
S5A K3 K3 59.0(8) 11_455 2 ?
S3 K3 K3 127.5(7) . 2 ?
S3 K3 K3 127.5(7) 8 2 ?
K2 K3 S5B 0.6(11) . . ?
K1 K3 S5B 131.5(13) . . ?
K1 K3 S5B 131.5(13) 8 . ?
S5B K3 S5B 53.5(10) 4_556 . ?
S5B K3 S5B 53.5(10) 3_556 . ?
S5A K3 S5B 64.2(10) 12_545 . ?
S5A K3 S5B 64.2(10) 11_455 . ?
S3 K3 S5B 69.5(9) . . ?
S3 K3 S5B 69.5(9) 8 . ?
K3 K3 S5B 90.8(10) 2 . ?
K2 K3 K2 66.1(17) . 2 ?
K1 K3 K2 136.6(12) . 2 ?
K1 K3 K2 136.6(12) 8 2 ?
S5B K3 K2 40.5(7) 4_556 2 ?
S5B K3 K2 40.5(7) 3_556 2 ?
S5A K3 K2 49.1(7) 12_545 2 ?
S5A K3 K2 49.1(7) 11_455 2 ?
S3 K3 K2 113.9(10) . 2 ?
S3 K3 K2 113.9(10) 8 2 ?
K3 K3 K2 25.3(7) 2 2 ?
S5B K3 K2 65.6(10) . 2 ?

_refine_diff_density_max         5.073
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.331


####################################################################### 
# 
# 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_Rb3Mn2Sb3S8
_database_code_depnum_ccdc_archive 'CCDC 2060370'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-31 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            'Mn2 Rb3 S8 Sb3'
_chemical_formula_weight         988.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 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'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.058(2)
_cell_length_b                   17.058(2)
_cell_length_c                   11.541(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3357.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4225
_cell_measurement_theta_min      3.1897
_cell_measurement_theta_max      29.5320

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.909
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    15.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            13160
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_full        24.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1497
_reflns_number_gt                1425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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)+(0.0975P)²+397.4138P] 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   0.27(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1497
_refine_ls_number_parameters     88
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1908
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Rb1 Rb 0.0610(5) 0.2011(5) 0.0806(8) 0.112(2) Uani 1 1 d . . . . .
Mn Mn 0.2424(2) 0.4061(2) 0.0935(4) 0.0123(9) Uani 1 1 d . . . . .
Sb1 Sb 0.23709(12) 0.23709(12) 0.3373(3) 0.0231(7) Uani 1 2 d S T P . .
Sb2 Sb 0.07758(12) 0.40258(11) 0.36541(19) 0.0290(7) Uani 1 1 d . . . . .
S1 S 0.2582(5) 0.2582(5) 0.0496(9) 0.024(2) Uani 1 2 d S T P . .
S2 S 0.2296(5) 0.3826(4) 0.3165(7) 0.0226(16) Uani 1 1 d . . . . .
S3 S 0.0562(4) 0.2603(4) 0.3666(7) 0.0238(16) Uani 1 1 d . . . . .
S4 S 0.0907(4) 0.4031(4) 0.0740(6) 0.0220(14) Uani 1 1 d . . . . .
S5A S 0.3947(10) 0.3947(10) 0.101(2) 0.029(5) Uiso 0.5 2 d S . P . .
S5B S 0.0754(12) 0.0754(12) 0.578(3) 0.038(6) Uiso 0.5 2 d S . P . .
Rb2 Rb 0.0735(3) 0.0735(3) 0.4076(7) 0.0314(15) Uani 0.665(4) 2 d S T P . .
Rb3 Rb 0.0685(9) 0.0685(9) 0.2621(19) 0.065(5) Uani 0.335(4) 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
Rb1 Rb1 2.79(2) 5 ?
Rb1 Rb3 3.086(19) . ?
Rb1 Rb1 3.381(17) 8 ?
Rb1 S2 3.408(11) 15_554 ?
Rb1 S3 3.453(12) . ?
Rb1 S2 3.474(11) 11_455 ?
Rb1 S4 3.483(11) . ?
Rb1 S1 3.520(13) . ?
Rb1 Sb1 4.263(10) . ?
Rb1 Rb2 4.362(11) . ?
Rb1 Rb3 5.063(19) 4 ?
Rb1 Rb1 5.401(13) 3 ?
Mn S1 2.587(8) . ?
Mn S4 2.598(8) . ?
Mn S3 2.602(8) 12 ?
Mn S5A 2.606(17) . ?
Mn S2 2.614(8) . ?
Mn S3 2.696(9) 15_554 ?
Mn Rb2 3.819(7) 10_554 ?
Mn Rb2 4.244(4) 12 ?
Sb1 S1 2.452(11) 10 ?
Sb1 S2 2.497(7) . ?
Sb1 S2 2.497(7) 8 ?
Sb1 Rb2 4.029(7) . ?
Sb1 Rb3 4.16(2) . ?
Sb1 Rb1 4.263(10) 8 ?
Sb2 S4 2.432(7) 15 ?
Sb2 S3 2.454(7) . ?
Sb2 S2 2.675(8) . ?
S1 Sb1 2.452(11) 10_554 ?
S1 Mn 2.587(8) 8 ?
S1 Rb1 3.520(13) 8 ?
S2 Rb1 3.408(11) 15 ?
S2 Rb1 3.474(11) 12 ?
S3 Mn 2.602(8) 11_455 ?
S3 Mn 2.696(9) 15 ?
S3 Rb2 3.235(8) . ?
S3 Rb3 3.494(18) . ?
S4 Sb2 2.432(7) 15_554 ?
S5A S5B 0.77(3) 10_554 ?
S5A Rb2 2.36(3) 10_554 ?
S5A Mn 2.606(17) 8 ?
S5A Rb2 3.10(2) 12 ?
S5A Rb2 3.10(2) 11 ?
S5A Rb3 3.42(3) 11 ?
S5A Rb3 3.42(3) 12 ?
S5A Rb3 4.01(4) 10_554 ?
S5B S5A 0.77(3) 10 ?
S5B Rb2 1.97(3) . ?
S5B Rb2 2.54(2) 3_556 ?
S5B Rb2 2.54(2) 4_556 ?
S5B Rb3 3.07(3) 4_556 ?
S5B Rb3 3.07(3) 3_556 ?
S5B Rb3 3.65(4) . ?
Rb2 Rb3 1.68(2) . ?
Rb2 S5A 2.36(3) 10 ?
Rb2 S5B 2.54(2) 4_556 ?
Rb2 S5B 2.54(2) 3_556 ?
Rb2 S5A 3.10(2) 12_545 ?
Rb2 S5A 3.10(2) 11_455 ?
Rb2 S3 3.235(8) 8 ?
Rb2 Rb2 3.292(12) 4_556 ?
Rb2 Rb2 3.292(12) 3_556 ?
Rb2 Rb2 3.545(13) 2 ?
Rb3 S5B 3.07(3) 4_556 ?
Rb3 S5B 3.07(3) 3_556 ?
Rb3 Rb1 3.086(19) 8 ?
Rb3 Rb3 3.30(4) 2 ?
Rb3 S5A 3.42(3) 12_545 ?
Rb3 S5A 3.42(3) 11_455 ?
Rb3 S3 3.494(18) 8 ?
Rb3 Rb2 3.81(2) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb1 Rb1 Rb3 118.9(5) 5 . ?
Rb1 Rb1 Rb1 121.82(17) 5 8 ?
Rb3 Rb1 Rb1 56.8(3) . 8 ?
Rb1 Rb1 S2 67.3(3) 5 15_554 ?
Rb3 Rb1 S2 148.2(4) . 15_554 ?
Rb1 Rb1 S2 92.61(19) 8 15_554 ?
Rb1 Rb1 S3 128.3(4) 5 . ?
Rb3 Rb1 S3 64.3(4) . . ?
Rb1 Rb1 S3 102.91(19) 8 . ?
S2 Rb1 S3 139.5(3) 15_554 . ?
Rb1 Rb1 S2 64.8(3) 5 11_455 ?
Rb3 Rb1 S2 93.1(3) . 11_455 ?
Rb1 Rb1 S2 149.31(19) 8 11_455 ?
S2 Rb1 S2 115.8(3) 15_554 11_455 ?
S3 Rb1 S2 63.4(2) . 11_455 ?
Rb1 Rb1 S4 95.4(2) 5 . ?
Rb3 Rb1 S4 137.2(5) . . ?
Rb1 Rb1 S4 126.62(18) 8 . ?
S2 Rb1 S4 66.2(2) 15_554 . ?
S3 Rb1 S4 74.6(2) . . ?
S2 Rb1 S4 78.4(2) 11_455 . ?
Rb1 Rb1 S1 130.1(4) 5 . ?
Rb3 Rb1 S1 103.4(4) . . ?
Rb1 Rb1 S1 61.30(16) 8 . ?
S2 Rb1 S1 62.8(2) 15_554 . ?
S3 Rb1 S1 92.2(3) . . ?
S2 Rb1 S1 141.1(3) 11_455 . ?
S4 Rb1 S1 65.5(2) . . ?
Rb1 Rb1 Sb1 171.27(17) 5 . ?
Rb3 Rb1 Sb1 66.7(5) . . ?
Rb1 Rb1 Sb1 66.64(11) 8 . ?
S2 Rb1 Sb1 111.9(2) 15_554 . ?
S3 Rb1 Sb1 46.39(17) . . ?
S2 Rb1 Sb1 109.3(2) 11_455 . ?
S4 Rb1 Sb1 76.7(2) . . ?
S1 Rb1 Sb1 50.0(2) . . ?
Rb1 Rb1 Rb2 127.8(3) 5 . ?
Rb3 Rb1 Rb2 17.2(4) . . ?
Rb1 Rb1 Rb2 67.20(11) 8 . ?
S2 Rb1 Rb2 158.9(3) 15_554 . ?
S3 Rb1 Rb2 47.16(17) . . ?
S2 Rb1 Rb2 85.2(2) 11_455 . ?
S4 Rb1 Rb2 120.4(3) . . ?
S1 Rb1 Rb2 100.3(3) . . ?
Sb1 Rb1 Rb2 55.69(15) . . ?
Rb1 Rb1 Rb3 32.3(3) 5 4 ?
Rb3 Rb1 Rb3 102.7(7) . 4 ?
Rb1 Rb1 Rb3 89.6(3) 8 4 ?
S2 Rb1 Rb3 65.1(2) 15_554 4 ?
S3 Rb1 Rb3 150.1(3) . 4 ?
S2 Rb1 Rb3 92.1(3) 11_455 4 ?
S4 Rb1 Rb3 119.2(3) . 4 ?
S1 Rb1 Rb3 117.5(3) . 4 ?
Sb1 Rb1 Rb3 156.1(3) . 4 ?
Rb2 Rb1 Rb3 118.3(3) . 4 ?
Rb1 Rb1 Rb1 95.8(3) 5 3 ?
Rb3 Rb1 Rb1 66.9(3) . 3 ?
Rb1 Rb1 Rb1 26.05(17) 8 3 ?
S2 Rb1 Rb1 81.6(3) 15_554 3 ?
S3 Rb1 Rb1 125.6(3) . 3 ?
S2 Rb1 Rb1 141.9(2) 11_455 3 ?
S4 Rb1 Rb1 138.3(3) . 3 ?
S1 Rb1 Rb1 76.8(2) . 3 ?
Sb1 Rb1 Rb1 92.7(2) . 3 ?
Rb2 Rb1 Rb1 82.13(18) . 3 ?
Rb3 Rb1 Rb1 63.5(3) 4 3 ?
S1 Mn S4 93.9(3) . . ?
S1 Mn S3 174.9(3) . 12 ?
S4 Mn S3 91.0(2) . 12 ?
S1 Mn S5A 80.2(5) . . ?
S4 Mn S5A 173.8(5) . . ?
S3 Mn S5A 94.9(4) 12 . ?
S1 Mn S2 93.0(3) . . ?
S4 Mn S2 89.9(3) . . ?
S3 Mn S2 88.6(3) 12 . ?
S5A Mn S2 92.3(6) . . ?
S1 Mn S3 92.5(3) . 15_554 ?
S4 Mn S3 84.5(2) . 15_554 ?
S3 Mn S3 86.4(3) 12 15_554 ?
S5A Mn S3 93.8(6) . 15_554 ?
S2 Mn S3 172.4(2) . 15_554 ?
S1 Mn Rb2 83.9(2) . 10_554 ?
S4 Mn Rb2 140.6(2) . 10_554 ?
S3 Mn Rb2 91.4(2) 12 10_554 ?
S5A Mn Rb2 37.4(6) . 10_554 ?
S2 Mn Rb2 129.5(2) . 10_554 ?
S3 Mn Rb2 56.43(18) 15_554 10_554 ?
S1 Mn Rb2 125.3(3) . 12 ?
S4 Mn Rb2 138.6(2) . 12 ?
S3 Mn Rb2 49.59(18) 12 12 ?
S5A Mn Rb2 46.6(4) . 12 ?
S2 Mn Rb2 99.7(2) . 12 ?
S3 Mn Rb2 81.4(2) 15_554 12 ?
Rb2 Mn Rb2 47.83(19) 10_554 12 ?
S1 Sb1 S2 93.7(3) 10 . ?
S1 Sb1 S2 93.7(3) 10 8 ?
S2 Sb1 S2 95.3(4) . 8 ?
S1 Sb1 Rb2 81.0(3) 10 . ?
S2 Sb1 Rb2 132.24(19) . . ?
S2 Sb1 Rb2 132.24(19) 8 . ?
S1 Sb1 Rb3 104.7(4) 10 . ?
S2 Sb1 Rb3 129.2(2) . . ?
S2 Sb1 Rb3 129.2(2) 8 . ?
Rb2 Sb1 Rb3 23.7(3) . . ?
S1 Sb1 Rb1 136.2(3) 10 . ?
S2 Sb1 Rb1 92.3(2) . . ?
S2 Sb1 Rb1 128.8(2) 8 . ?
Rb2 Sb1 Rb1 63.40(15) . . ?
Rb3 Sb1 Rb1 43.0(3) . . ?
S1 Sb1 Rb1 136.2(3) 10 8 ?
S2 Sb1 Rb1 128.8(2) . 8 ?
S2 Sb1 Rb1 92.3(2) 8 8 ?
Rb2 Sb1 Rb1 63.40(15) . 8 ?
Rb3 Sb1 Rb1 43.0(3) . 8 ?
Rb1 Sb1 Rb1 46.7(2) . 8 ?
S4 Sb2 S3 93.5(3) 15 . ?
S4 Sb2 S2 94.8(2) 15 . ?
S3 Sb2 S2 91.1(2) . . ?
Sb1 S1 Mn 99.6(3) 10_554 8 ?
Sb1 S1 Mn 99.6(3) 10_554 . ?
Mn S1 Mn 99.5(4) 8 . ?
Sb1 S1 Rb1 98.2(3) 10_554 . ?
Mn S1 Rb1 152.0(4) 8 . ?
Mn S1 Rb1 98.6(2) . . ?
Sb1 S1 Rb1 98.2(3) 10_554 8 ?
Mn S1 Rb1 98.6(2) 8 8 ?
Mn S1 Rb1 152.0(4) . 8 ?
Rb1 S1 Rb1 57.4(3) . 8 ?
Sb1 S2 Mn 104.1(3) . . ?
Sb1 S2 Sb2 99.0(3) . . ?
Mn S2 Sb2 105.6(3) . . ?
Sb1 S2 Rb1 100.2(3) . 15 ?
Mn S2 Rb1 143.9(3) . 15 ?
Sb2 S2 Rb1 96.4(3) . 15 ?
Sb1 S2 Rb1 145.1(3) . 12 ?
Mn S2 Rb1 100.0(3) . 12 ?
Sb2 S2 Rb1 98.4(2) . 12 ?
Rb1 S2 Rb1 47.8(3) 15 12 ?
Sb2 S3 Mn 99.5(2) . 11_455 ?
Sb2 S3 Mn 89.3(2) . 15 ?
Mn S3 Mn 93.6(3) 11_455 15 ?
Sb2 S3 Rb2 164.0(3) . . ?
Mn S3 Rb2 92.6(2) 11_455 . ?
Mn S3 Rb2 79.6(2) 15 . ?
Sb2 S3 Rb1 106.3(3) . . ?
Mn S3 Rb1 100.8(3) 11_455 . ?
Mn S3 Rb1 156.6(3) 15 . ?
Rb2 S3 Rb1 81.3(2) . . ?
Sb2 S3 Rb3 156.3(5) . . ?
Mn S3 Rb3 95.9(3) 11_455 . ?
Mn S3 Rb3 107.7(4) 15 . ?
Rb2 S3 Rb3 28.6(4) . . ?
Rb1 S3 Rb3 52.7(4) . . ?
Sb2 S4 Mn 92.1(3) 15_554 . ?
Sb2 S4 Rb1 99.3(3) 15_554 . ?
Mn S4 Rb1 99.4(3) . . ?
S5B S5A Rb2 51(3) 10_554 10_554 ?
S5B S5A Mn 127.0(11) 10_554 8 ?
Rb2 S5A Mn 100.5(7) 10_554 8 ?
S5B S5A Mn 127.0(11) 10_554 . ?
Rb2 S5A Mn 100.5(7) 10_554 . ?
Mn S5A Mn 98.5(8) 8 . ?
S5B S5A Rb2 38.7(11) 10_554 12 ?
Rb2 S5A Rb2 72.8(6) 10_554 12 ?
Mn S5A Rb2 165.2(7) 8 12 ?
Mn S5A Rb2 95.7(2) . 12 ?
S5B S5A Rb2 38.7(11) 10_554 11 ?
Rb2 S5A Rb2 72.8(6) 10_554 11 ?
Mn S5A Rb2 95.7(2) 8 11 ?
Mn S5A Rb2 165.2(7) . 11 ?
Rb2 S5A Rb2 69.8(6) 12 11 ?
S5B S5A Rb3 57(2) 10_554 11 ?
Rb2 S5A Rb3 101.3(8) 10_554 11 ?
Mn S5A Rb3 97.7(4) 8 11 ?
Mn S5A Rb3 149.9(9) . 11 ?
Rb2 S5A Rb3 71.4(6) 12 11 ?
Rb2 S5A Rb3 29.4(4) 11 11 ?
S5B S5A Rb3 57(2) 10_554 12 ?
Rb2 S5A Rb3 101.3(8) 10_554 12 ?
Mn S5A Rb3 149.9(9) 8 12 ?
Mn S5A Rb3 97.7(4) . 12 ?
Rb2 S5A Rb3 29.4(4) 12 12 ?
Rb2 S5A Rb3 71.4(6) 11 12 ?
Rb3 S5A Rb3 57.8(8) 11 12 ?
S5B S5A Rb3 57(3) 10_554 10_554 ?
Rb2 S5A Rb3 6.2(4) 10_554 10_554 ?
Mn S5A Rb3 96.5(7) 8 10_554 ?
Mn S5A Rb3 96.5(7) . 10_554 ?
Rb2 S5A Rb3 77.8(6) 12 10_554 ?
Rb2 S5A Rb3 77.8(6) 11 10_554 ?
Rb3 S5A Rb3 106.7(7) 11 10_554 ?
Rb3 S5A Rb3 106.7(7) 12 10_554 ?
S5A S5B Rb2 111(3) 10 . ?
S5A S5B Rb2 130.5(14) 10 3_556 ?
Rb2 S5B Rb2 92.8(10) . 3_556 ?
S5A S5B Rb2 130.5(14) 10 4_556 ?
Rb2 S5B Rb2 92.8(10) . 4_556 ?
Rb2 S5B Rb2 88.3(9) 3_556 4_556 ?
S5A S5B Rb3 110(3) 10 4_556 ?
Rb2 S5B Rb3 125.9(11) . 4_556 ?
Rb2 S5B Rb3 85.0(8) 3_556 4_556 ?
Rb2 S5B Rb3 33.2(5) 4_556 4_556 ?
S5A S5B Rb3 110(3) 10 3_556 ?
Rb2 S5B Rb3 125.9(11) . 3_556 ?
Rb2 S5B Rb3 33.2(5) 3_556 3_556 ?
Rb2 S5B Rb3 85.0(8) 4_556 3_556 ?
Rb3 S5B Rb3 65.0(10) 4_556 3_556 ?
S5A S5B Rb3 113(3) 10 . ?
Rb2 S5B Rb3 1.3(5) . . ?
Rb2 S5B Rb3 91.9(8) 3_556 . ?
Rb2 S5B Rb3 91.9(8) 4_556 . ?
Rb3 S5B Rb3 125.0(8) 4_556 . ?
Rb3 S5B Rb3 125.0(8) 3_556 . ?
Rb3 Rb2 S5B 177.2(12) . . ?
Rb3 Rb2 S5A 165.1(10) . 10 ?
S5B Rb2 S5A 17.7(8) . 10 ?
Rb3 Rb2 S5B 90.9(9) . 4_556 ?
S5B Rb2 S5B 87.2(9) . 4_556 ?
S5A Rb2 S5B 99.5(8) 10 4_556 ?
Rb3 Rb2 S5B 90.9(9) . 3_556 ?
S5B Rb2 S5B 87.2(9) . 3_556 ?
S5A Rb2 S5B 99.5(8) 10 3_556 ?
S5B Rb2 S5B 91.2(9) 4_556 3_556 ?
Rb3 Rb2 S5A 85.9(7) . 12_545 ?
S5B Rb2 S5A 92.6(8) . 12_545 ?
S5A Rb2 S5A 102.5(5) 10 12_545 ?
S5B Rb2 S5A 100.9(6) 4_556 12_545 ?
S5B Rb2 S5A 10.9(5) 3_556 12_545 ?
Rb3 Rb2 S5A 85.9(7) . 11_455 ?
S5B Rb2 S5A 92.6(8) . 11_455 ?
S5A Rb2 S5A 102.5(5) 10 11_455 ?
S5B Rb2 S5A 10.9(5) 4_556 11_455 ?
S5B Rb2 S5A 100.9(6) 3_556 11_455 ?
S5A Rb2 S5A 110.1(6) 12_545 11_455 ?
Rb3 Rb2 S3 84.2(5) . 8 ?
S5B Rb2 S3 97.5(6) . 8 ?
S5A Rb2 S3 86.1(4) 10 8 ?
S5B Rb2 S3 173.5(6) 4_556 8 ?
S5B Rb2 S3 84.6(5) 3_556 8 ?
S5A Rb2 S3 74.5(3) 12_545 8 ?
S5A Rb2 S3 168.7(5) 11_455 8 ?
Rb3 Rb2 S3 84.2(5) . . ?
S5B Rb2 S3 97.5(6) . . ?
S5A Rb2 S3 86.1(4) 10 . ?
S5B Rb2 S3 84.6(5) 4_556 . ?
S5B Rb2 S3 173.5(6) 3_556 . ?
S5A Rb2 S3 168.7(6) 12_545 . ?
S5A Rb2 S3 74.5(3) 11_455 . ?
S3 Rb2 S3 99.1(3) 8 . ?
Rb3 Rb2 Rb2 127.4(6) . 4_556 ?
S5B Rb2 Rb2 50.6(6) . 4_556 ?
S5A Rb2 Rb2 64.1(5) 10 4_556 ?
S5B Rb2 Rb2 36.7(7) 4_556 4_556 ?
S5B Rb2 Rb2 88.1(6) 3_556 4_556 ?
S5A Rb2 Rb2 98.8(4) 12_545 4_556 ?
S5A Rb2 Rb2 43.2(5) 11_455 4_556 ?
S3 Rb2 Rb2 147.7(4) 8 4_556 ?
S3 Rb2 Rb2 91.46(16) . 4_556 ?
Rb3 Rb2 Rb2 127.4(6) . 3_556 ?
S5B Rb2 Rb2 50.6(6) . 3_556 ?
S5A Rb2 Rb2 64.1(5) 10 3_556 ?
S5B Rb2 Rb2 88.1(6) 4_556 3_556 ?
S5B Rb2 Rb2 36.7(7) 3_556 3_556 ?
S5A Rb2 Rb2 43.2(5) 12_545 3_556 ?
S5A Rb2 Rb2 98.8(4) 11_455 3_556 ?
S3 Rb2 Rb2 91.46(16) 8 3_556 ?
S3 Rb2 Rb2 147.7(4) . 3_556 ?
Rb2 Rb2 Rb2 65.2(3) 4_556 3_556 ?
Rb3 Rb2 Rb2 85.9(8) . 2 ?
S5B Rb2 Rb2 91.3(8) . 2 ?
S5A Rb2 Rb2 109.0(6) 10 2 ?
S5B Rb2 Rb2 45.9(4) 4_556 2 ?
S5B Rb2 Rb2 45.9(4) 3_556 2 ?
S5A Rb2 Rb2 55.1(3) 12_545 2 ?
S5A Rb2 Rb2 55.1(3) 11_455 2 ?
S3 Rb2 Rb2 129.22(15) 8 2 ?
S3 Rb2 Rb2 129.22(15) . 2 ?
Rb2 Rb2 Rb2 57.42(13) 4_556 2 ?
Rb2 Rb2 Rb2 57.42(13) 3_556 2 ?
Rb2 Rb3 S5B 55.9(7) . 4_556 ?
Rb2 Rb3 S5B 55.9(7) . 3_556 ?
S5B Rb3 S5B 72.6(11) 4_556 3_556 ?
Rb2 Rb3 Rb1 129.9(9) . . ?
S5B Rb3 Rb1 110.3(5) 4_556 . ?
S5B Rb3 Rb1 174.2(10) 3_556 . ?
Rb2 Rb3 Rb1 129.9(9) . 8 ?
S5B Rb3 Rb1 174.2(10) 4_556 8 ?
S5B Rb3 Rb1 110.3(5) 3_556 8 ?
Rb1 Rb3 Rb1 66.4(5) . 8 ?
Rb2 Rb3 Rb3 94.1(8) . 2 ?
S5B Rb3 Rb3 57.5(5) 4_556 2 ?
S5B Rb3 Rb3 57.5(5) 3_556 2 ?
Rb1 Rb3 Rb3 119.3(5) . 2 ?
Rb1 Rb3 Rb3 119.3(5) 8 2 ?
Rb2 Rb3 S5A 64.7(6) . 12_545 ?
S5B Rb3 S5A 84.4(9) 4_556 12_545 ?
S5B Rb3 S5A 12.2(5) 3_556 12_545 ?
Rb1 Rb3 S5A 163.3(7) . 12_545 ?
Rb1 Rb3 S5A 98.3(4) 8 12_545 ?
Rb3 Rb3 S5A 61.1(4) 2 12_545 ?
Rb2 Rb3 S5A 64.7(6) . 11_455 ?
S5B Rb3 S5A 12.2(5) 4_556 11_455 ?
S5B Rb3 S5A 84.4(9) 3_556 11_455 ?
Rb1 Rb3 S5A 98.3(4) . 11_455 ?
Rb1 Rb3 S5A 163.3(7) 8 11_455 ?
Rb3 Rb3 S5A 61.1(4) 2 11_455 ?
S5A Rb3 S5A 96.0(9) 12_545 11_455 ?
Rb2 Rb3 S3 67.1(6) . 8 ?
S5B Rb3 S3 122.9(9) 4_556 8 ?
S5B Rb3 S3 73.1(4) 3_556 8 ?
Rb1 Rb3 S3 108.5(6) . 8 ?
Rb1 Rb3 S3 62.9(3) 8 8 ?
Rb3 Rb3 S3 128.3(3) 2 8 ?
S5A Rb3 S3 67.4(3) 12_545 8 ?
S5A Rb3 S3 131.5(8) 11_455 8 ?
Rb2 Rb3 S3 67.1(6) . . ?
S5B Rb3 S3 73.1(4) 4_556 . ?
S5B Rb3 S3 122.9(9) 3_556 . ?
Rb1 Rb3 S3 62.9(3) . . ?
Rb1 Rb3 S3 108.5(6) 8 . ?
Rb3 Rb3 S3 128.3(3) 2 . ?
S5A Rb3 S3 131.5(8) 12_545 . ?
S5A Rb3 S3 67.4(3) 11_455 . ?
S3 Rb3 S3 89.6(6) 8 . ?
Rb2 Rb3 S5B 1.5(6) . . ?
S5B Rb3 S5B 54.9(8) 4_556 . ?
S5B Rb3 S5B 54.9(8) 3_556 . ?
Rb1 Rb3 S5B 131.0(7) . . ?
Rb1 Rb3 S5B 131.0(7) 8 . ?
Rb3 Rb3 S5B 92.6(6) 2 . ?
S5A Rb3 S5B 63.9(6) 12_545 . ?
S5A Rb3 S5B 63.9(6) 11_455 . ?
S3 Rb3 S5B 68.1(5) 8 . ?
S3 Rb3 S5B 68.1(5) . . ?
Rb2 Rb3 Rb2 68.0(7) . 2 ?
S5B Rb3 Rb2 41.7(4) 4_556 2 ?
S5B Rb3 Rb2 41.7(4) 3_556 2 ?
Rb1 Rb3 Rb2 137.6(5) . 2 ?
Rb1 Rb3 Rb2 137.6(5) 8 2 ?
Rb3 Rb3 Rb2 26.1(4) 2 2 ?
S5A Rb3 Rb2 50.4(4) 12_545 2 ?
S5A Rb3 Rb2 50.4(4) 11_455 2 ?
S3 Rb3 Rb2 113.9(4) 8 2 ?
S3 Rb3 Rb2 113.9(4) . 2 ?
S5B Rb3 Rb2 66.5(6) . 2 ?

_refine_diff_density_max         3.641
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.401





