# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_[Rb6Cl][Yb23Mn7Se44]
_database_code_depnum_ccdc_archive 'CCDC 2031859'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-06 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            'Cl Mn7 Rb6 Se44 Yb23'
_chemical_formula_weight         8387.01

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   19.844(7)
_cell_length_b                   19.844(7)
_cell_length_c                   19.496(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6649(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6442
_cell_measurement_theta_min      3.1347
_cell_measurement_theta_max      27.5127

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.284
_exptl_crystal_F_000             10560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    46.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            14286
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.135
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1431
_reflns_number_gt                1383
_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)+(0.0598P)²+32.7002P] 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       0.0000069(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1431
_refine_ls_number_parameters     79
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Yb1 Yb 0.46731(4) 0.3333 0.3333 0.0036(2) Uani 0.38448(18) 2 d S T P A 1
Mn1 Mn 0.46731(4) 0.3333 0.3333 0.0036(2) Uani 0.61552(18) 2 d S T P A 2
Yb2 Yb 0.3333 0.26767(3) 0.1667 0.00378(19) Uani 0.74335(18) 2 d S T P A 1
Mn2 Mn 0.3333 0.26767(3) 0.1667 0.00378(19) Uani 0.25665(18) 2 d S T P A 2
Yb3 Yb 0.13022(3) 0.06511(2) 0.17149(3) 0.00295(19) Uani 0.70550(18) 2 d S T P
A 1
Mn3 Mn 0.13022(3) 0.06511(2) 0.17149(3) 0.00295(19) Uani 0.29450(18) 2 d S T P
A 2
Yb4 Yb 0.26423(2) 0.3333 0.3333 0.00510(17) Uani 1 2 d S T P A .
Yb5 Yb 0.13673(2) 0.27346(3) 0.16606(2) 0.00531(18) Uani 1 2 d S T P A .
Se1 Se 0.20143(4) 0.20245(4) 0.24763(4) 0.0045(2) Uani 1 1 d . . . . .
Se2 Se 0.13220(3) 0.26439(6) 0.41601(5) 0.0052(3) Uani 1 2 d S T P A .
Se3 Se 0.40012(4) 0.39764(4) 0.25263(4) 0.0050(2) Uani 1 1 d . . . . .
Se4 Se 0.0000 0.0000 0.25164(10) 0.0077(4) Uani 1 6 d S T P . .
Se5 Se 0.06765(3) 0.13530(6) 0.08471(5) 0.0046(3) Uani 1 2 d S T P . .
Se6 Se 0.40568(6) 0.20284(3) 0.24733(5) 0.0051(3) Uani 1 2 d S T P . .
Rb1 Rb 0.16067(8) 0.08034(4) 0.39887(7) 0.0339(3) Uani 1 2 d S T P A .
Cl1 Cl 0.0000 0.0000 0.5000 0.0244(16) Uani 1 12 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
Yb1 Se3 2.7537(12) 17 ?
Yb1 Se3 2.7538(12) . ?
Yb1 Se6 2.8012(11) . ?
Yb1 Se6 2.8011(11) 32 ?
Yb1 Se5 2.8022(12) 27 ?
Yb1 Se5 2.8022(12) 8 ?
Yb1 Yb1 3.9561(16) 32 ?
Yb1 Yb1 3.9563(16) 33_545 ?
Yb1 Yb2 3.9825(14) . ?
Yb1 Yb2 3.9826(14) 8 ?
Yb1 Yb5 4.0020(14) 27 ?
Yb1 Yb5 4.0021(14) 8 ?
Mn1 Se3 2.7537(12) 17 ?
Mn1 Se3 2.7538(12) . ?
Mn1 Se6 2.8012(11) . ?
Mn1 Se6 2.8011(11) 32 ?
Mn1 Se5 2.8022(12) 27 ?
Mn1 Se5 2.8022(12) 8 ?
Yb2 Se1 2.7623(11) . ?
Yb2 Se1 2.7622(11) 12 ?
Yb2 Se3 2.7927(11) . ?
Yb2 Se3 2.7928(11) 12 ?
Yb2 Se6 2.8348(11) . ?
Yb2 Se6 2.8348(11) 25 ?
Yb2 Yb5 3.9602(14) . ?
Yb2 Yb5 3.9602(14) 27 ?
Yb2 Yb1 3.9825(14) 15_554 ?
Yb2 Yb4 3.9904(14) . ?
Yb2 Yb4 3.9905(14) 15_554 ?
Mn2 Se1 2.7623(11) . ?
Mn2 Se1 2.7622(11) 12 ?
Mn2 Se3 2.7927(11) . ?
Mn2 Se3 2.7928(11) 12 ?
Mn2 Se6 2.8348(11) . ?
Mn2 Se6 2.8348(11) 25 ?
Yb3 Se4 2.7294(14) . ?
Yb3 Se1 2.7888(11) . ?
Yb3 Se1 2.7888(11) 24 ?
Yb3 Se6 2.7979(14) 25 ?
Yb3 Se5 2.8414(11) . ?
Yb3 Se5 2.8415(11) 3 ?
Yb3 Yb3 3.8761(17) 2 ?
Yb3 Yb3 3.8761(17) 3 ?
Yb3 Yb2 4.0263(15) 25 ?
Yb3 Yb1 4.0624(15) 25 ?
Yb3 Yb1 4.0625(15) 15_554 ?
Mn3 Se4 2.7294(14) . ?
Mn3 Se1 2.7888(11) . ?
Mn3 Se1 2.7888(11) 24 ?
Mn3 Se6 2.7979(14) 25 ?
Mn3 Se5 2.8414(11) . ?
Mn3 Se5 2.8415(11) 3 ?
Yb4 Se2 2.7839(11) 31 ?
Yb4 Se2 2.7840(11) . ?
Yb4 Se1 2.8025(11) . ?
Yb4 Se1 2.8024(11) 17 ?
Yb4 Se3 2.8168(11) 17 ?
Yb4 Se3 2.8168(11) . ?
Yb4 Yb4 3.8722(16) 31 ?
Yb4 Yb5 3.9295(14) 31 ?
Yb4 Yb5 3.9297(14) . ?
Yb4 Yb2 3.9905(14) 8 ?
Yb5 Se2 2.7606(13) 31 ?
Yb5 Se3 2.7872(11) 12 ?
Yb5 Se3 2.7875(11) 26_455 ?
Yb5 Se1 2.8234(11) 23 ?
Yb5 Se1 2.8234(11) . ?
Yb5 Se5 2.8554(13) . ?
Yb5 Yb4 3.9296(14) 31 ?
Yb5 Yb2 3.9603(14) 26_455 ?
Yb5 Yb1 4.0020(14) 26_455 ?
Yb5 Yb1 4.0021(14) 15_554 ?
Se1 Rb1 3.6416(19) . ?
Se2 Yb5 2.7606(13) 31 ?
Se2 Yb4 2.7840(11) 31 ?
Se2 Rb1 3.9794(16) . ?
Se2 Rb1 3.9793(16) 2 ?
Se2 Rb1 4.025(2) 21_556 ?
Se3 Yb5 2.7873(11) 27 ?
Se3 Rb1 3.630(2) 32 ?
Se4 Mn3 2.7293(14) 3 ?
Se4 Yb3 2.7293(14) 3 ?
Se4 Mn3 2.7293(14) 2 ?
Se4 Yb3 2.7293(14) 2 ?
Se4 Rb1 3.983(2) . ?
Se4 Rb1 3.983(2) 2 ?
Se4 Rb1 3.983(2) 3 ?
Se5 Mn1 2.8023(12) 26_455 ?
Se5 Yb1 2.8023(12) 26_455 ?
Se5 Mn1 2.8023(12) 15_554 ?
Se5 Yb1 2.8023(12) 15_554 ?
Se5 Mn3 2.8415(11) 2 ?
Se5 Yb3 2.8415(11) 2 ?
Se6 Mn3 2.7980(14) 25 ?
Se6 Yb3 2.7980(14) 25 ?
Se6 Mn1 2.8012(11) 33_545 ?
Se6 Yb1 2.8012(11) 33_545 ?
Se6 Yb2 2.8348(11) 25 ?
Se6 Mn2 2.8348(11) 25 ?
Rb1 Cl1 3.3929(17) . ?
Rb1 Se3 3.630(2) 17 ?
Rb1 Se3 3.630(2) 33_545 ?
Rb1 Se1 3.6417(19) 24 ?
Rb1 Se2 3.9793(16) 3 ?
Rb1 Se2 4.025(2) 20_556 ?
Rb1 Yb5 4.451(2) 8 ?
Cl1 Rb1 3.3929(17) 21_556 ?
Cl1 Rb1 3.3929(17) 3 ?
Cl1 Rb1 3.3929(17) 20_556 ?
Cl1 Rb1 3.3929(17) 2 ?
Cl1 Rb1 3.3929(17) 19_556 ?

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 Yb1 Se3 88.57(4) 17 . ?
Se3 Yb1 Se6 92.24(4) 17 . ?
Se3 Yb1 Se6 89.86(3) . . ?
Se3 Yb1 Se6 89.87(3) 17 32 ?
Se3 Yb1 Se6 92.24(4) . 32 ?
Se6 Yb1 Se6 177.06(4) . 32 ?
Se3 Yb1 Se5 178.17(3) 17 27 ?
Se3 Yb1 Se5 89.60(3) . 27 ?
Se6 Yb1 Se5 87.80(4) . 27 ?
Se6 Yb1 Se5 90.16(3) 32 27 ?
Se3 Yb1 Se5 89.60(3) 17 8 ?
Se3 Yb1 Se5 178.17(3) . 8 ?
Se6 Yb1 Se5 90.17(3) . 8 ?
Se6 Yb1 Se5 87.80(4) 32 8 ?
Se5 Yb1 Se5 92.23(5) 27 8 ?
Se3 Yb1 Yb1 134.870(18) 17 32 ?
Se3 Yb1 Yb1 90.596(15) . 32 ?
Se6 Yb1 Yb1 132.89(3) . 32 ?
Se6 Yb1 Yb1 45.07(2) 32 32 ?
Se5 Yb1 Yb1 45.096(19) 27 32 ?
Se5 Yb1 Yb1 90.727(18) 8 32 ?
Se3 Yb1 Yb1 90.596(15) 17 33_545 ?
Se3 Yb1 Yb1 134.909(18) . 33_545 ?
Se6 Yb1 Yb1 45.08(2) . 33_545 ?
Se6 Yb1 Yb1 132.89(3) 32 33_545 ?
Se5 Yb1 Yb1 90.729(18) 27 33_545 ?
Se5 Yb1 Yb1 45.099(19) 8 33_545 ?
Yb1 Yb1 Yb1 120.0 32 33_545 ?
Se3 Yb1 Yb2 89.52(4) 17 . ?
Se3 Yb1 Yb2 44.499(19) . . ?
Se6 Yb1 Yb2 45.38(2) . . ?
Se6 Yb1 Yb2 136.74(3) 32 . ?
Se5 Yb1 Yb2 89.20(4) 27 . ?
Se5 Yb1 Yb2 135.45(2) 8 . ?
Yb1 Yb1 Yb2 119.827(14) 32 . ?
Yb1 Yb1 Yb2 90.409(9) 33_545 . ?
Se3 Yb1 Yb2 44.499(19) 17 8 ?
Se3 Yb1 Yb2 89.52(4) . 8 ?
Se6 Yb1 Yb2 136.73(3) . 8 ?
Se6 Yb1 Yb2 45.38(2) 32 8 ?
Se5 Yb1 Yb2 135.45(2) 27 8 ?
Se5 Yb1 Yb2 89.20(4) 8 8 ?
Yb1 Yb1 Yb2 90.379(9) 32 8 ?
Yb1 Yb1 Yb2 119.797(14) 33_545 8 ?
Yb2 Yb1 Yb2 119.47(3) . 8 ?
Se3 Yb1 Yb5 132.65(3) 17 27 ?
Se3 Yb1 Yb5 44.094(18) . 27 ?
Se6 Yb1 Yb5 89.23(4) . 27 ?
Se6 Yb1 Yb5 90.85(4) 32 27 ?
Se5 Yb1 Yb5 45.52(2) 27 27 ?
Se5 Yb1 Yb5 137.74(3) 8 27 ?
Yb1 Yb1 Yb5 60.378(15) 32 27 ?
Yb1 Yb1 Yb5 121.513(16) 33_545 27 ?
Yb2 Yb1 Yb5 59.47(3) . 27 ?
Yb2 Yb1 Yb5 118.64(3) 8 27 ?
Se3 Yb1 Yb5 44.092(18) 17 8 ?
Se3 Yb1 Yb5 132.65(3) . 8 ?
Se6 Yb1 Yb5 90.86(4) . 8 ?
Se6 Yb1 Yb5 89.23(4) 32 8 ?
Se5 Yb1 Yb5 137.74(3) 27 8 ?
Se5 Yb1 Yb5 45.52(2) 8 8 ?
Yb1 Yb1 Yb5 121.513(16) 32 8 ?
Yb1 Yb1 Yb5 60.381(15) 33_545 8 ?
Yb2 Yb1 Yb5 118.64(3) . 8 ?
Yb2 Yb1 Yb5 59.47(3) 8 8 ?
Yb5 Yb1 Yb5 176.74(2) 27 8 ?
Se3 Mn1 Se3 88.57(4) 17 . ?
Se3 Mn1 Se6 92.24(4) 17 . ?
Se3 Mn1 Se6 89.86(3) . . ?
Se3 Mn1 Se6 89.87(3) 17 32 ?
Se3 Mn1 Se6 92.24(4) . 32 ?
Se6 Mn1 Se6 177.06(4) . 32 ?
Se3 Mn1 Se5 178.17(3) 17 27 ?
Se3 Mn1 Se5 89.60(3) . 27 ?
Se6 Mn1 Se5 87.80(4) . 27 ?
Se6 Mn1 Se5 90.16(3) 32 27 ?
Se3 Mn1 Se5 89.60(3) 17 8 ?
Se3 Mn1 Se5 178.17(3) . 8 ?
Se6 Mn1 Se5 90.17(3) . 8 ?
Se6 Mn1 Se5 87.80(4) 32 8 ?
Se5 Mn1 Se5 92.23(5) 27 8 ?
Se1 Yb2 Se1 179.39(3) . 12 ?
Se1 Yb2 Se3 89.47(3) . . ?
Se1 Yb2 Se3 90.11(3) 12 . ?
Se1 Yb2 Se3 90.11(3) . 12 ?
Se1 Yb2 Se3 89.47(3) 12 12 ?
Se3 Yb2 Se3 93.33(4) . 12 ?
Se1 Yb2 Se6 92.67(4) . . ?
Se1 Yb2 Se6 87.75(4) 12 . ?
Se3 Yb2 Se6 88.40(3) . . ?
Se3 Yb2 Se6 176.73(3) 12 . ?
Se1 Yb2 Se6 87.75(4) . 25 ?
Se1 Yb2 Se6 92.68(4) 12 25 ?
Se3 Yb2 Se6 176.73(3) . 25 ?
Se3 Yb2 Se6 88.40(3) 12 25 ?
Se6 Yb2 Se6 90.01(4) . 25 ?
Se1 Yb2 Yb5 45.475(19) . . ?
Se1 Yb2 Yb5 134.08(2) 12 . ?
Se3 Yb2 Yb5 89.69(2) . . ?
Se3 Yb2 Yb5 44.733(19) 12 . ?
Se6 Yb2 Yb5 138.13(3) . . ?
Se6 Yb2 Yb5 89.596(19) 25 . ?
Se1 Yb2 Yb5 134.08(2) . 27 ?
Se1 Yb2 Yb5 45.473(19) 12 27 ?
Se3 Yb2 Yb5 44.735(19) . 27 ?
Se3 Yb2 Yb5 89.69(2) 12 27 ?
Se6 Yb2 Yb5 89.596(19) . 27 ?
Se6 Yb2 Yb5 138.13(3) 25 27 ?
Yb5 Yb2 Yb5 117.124(18) . 27 ?
Se1 Yb2 Yb1 90.47(4) . . ?
Se1 Yb2 Yb1 89.53(4) 12 . ?
Se3 Yb2 Yb1 43.72(2) . . ?
Se3 Yb2 Yb1 137.04(3) 12 . ?
Se6 Yb2 Yb1 44.698(19) . . ?
Se6 Yb2 Yb1 134.55(2) 25 . ?
Yb5 Yb2 Yb1 119.943(18) . . ?
Yb5 Yb2 Yb1 60.511(15) 27 . ?
Se1 Yb2 Yb1 89.53(4) . 15_554 ?
Se1 Yb2 Yb1 90.47(4) 12 15_554 ?
Se3 Yb2 Yb1 137.04(3) . 15_554 ?
Se3 Yb2 Yb1 43.72(2) 12 15_554 ?
Se6 Yb2 Yb1 134.55(2) . 15_554 ?
Se6 Yb2 Yb1 44.697(19) 25 15_554 ?
Yb5 Yb2 Yb1 60.513(15) . 15_554 ?
Yb5 Yb2 Yb1 119.943(19) 27 15_554 ?
Yb1 Yb2 Yb1 179.243(18) . 15_554 ?
Se1 Yb2 Yb4 44.589(19) . . ?
Se1 Yb2 Yb4 134.98(2) 12 . ?
Se3 Yb2 Yb4 44.898(19) . . ?
Se3 Yb2 Yb4 91.39(4) 12 . ?
Se6 Yb2 Yb4 91.79(4) . . ?
Se6 Yb2 Yb4 132.34(3) 25 . ?
Yb5 Yb2 Yb4 59.241(16) . . ?
Yb5 Yb2 Yb4 89.516(11) 27 . ?
Yb1 Yb2 Yb4 60.72(3) . . ?
Yb1 Yb2 Yb4 119.71(3) 15_554 . ?
Se1 Yb2 Yb4 134.98(2) . 15_554 ?
Se1 Yb2 Yb4 44.587(19) 12 15_554 ?
Se3 Yb2 Yb4 91.40(4) . 15_554 ?
Se3 Yb2 Yb4 44.901(19) 12 15_554 ?
Se6 Yb2 Yb4 132.34(3) . 15_554 ?
Se6 Yb2 Yb4 91.79(4) 25 15_554 ?
Yb5 Yb2 Yb4 89.517(11) . 15_554 ?
Yb5 Yb2 Yb4 59.242(16) 27 15_554 ?
Yb1 Yb2 Yb4 119.71(3) . 15_554 ?
Yb1 Yb2 Yb4 60.72(3) 15_554 15_554 ?
Yb4 Yb2 Yb4 120.22(3) . 15_554 ?
Se1 Mn2 Se1 179.39(3) . 12 ?
Se1 Mn2 Se3 89.47(3) . . ?
Se1 Mn2 Se3 90.11(3) 12 . ?
Se1 Mn2 Se3 90.11(3) . 12 ?
Se1 Mn2 Se3 89.47(3) 12 12 ?
Se3 Mn2 Se3 93.33(4) . 12 ?
Se1 Mn2 Se6 92.67(4) . . ?
Se1 Mn2 Se6 87.75(4) 12 . ?
Se3 Mn2 Se6 88.40(3) . . ?
Se3 Mn2 Se6 176.73(3) 12 . ?
Se1 Mn2 Se6 87.75(4) . 25 ?
Se1 Mn2 Se6 92.68(4) 12 25 ?
Se3 Mn2 Se6 176.73(3) . 25 ?
Se3 Mn2 Se6 88.40(3) 12 25 ?
Se6 Mn2 Se6 90.01(4) . 25 ?
Se4 Yb3 Se1 93.16(4) . . ?
Se4 Yb3 Se1 93.16(4) . 24 ?
Se1 Yb3 Se1 92.77(4) . 24 ?
Se4 Yb3 Se6 178.36(4) . 25 ?
Se1 Yb3 Se6 87.97(3) . 25 ?
Se1 Yb3 Se6 87.97(3) 24 25 ?
Se4 Yb3 Se5 91.75(4) . . ?
Se1 Yb3 Se5 88.28(3) . . ?
Se1 Yb3 Se5 174.91(3) 24 . ?
Se6 Yb3 Se5 87.09(3) 25 . ?
Se4 Yb3 Se5 91.75(4) . 3 ?
Se1 Yb3 Se5 174.91(3) . 3 ?
Se1 Yb3 Se5 88.28(3) 24 3 ?
Se6 Yb3 Se5 87.09(3) 25 3 ?
Se5 Yb3 Se5 90.25(5) . 3 ?
Se4 Yb3 Yb3 44.76(3) . 2 ?
Se1 Yb3 Yb3 91.035(16) . 2 ?
Se1 Yb3 Yb3 137.90(2) 24 2 ?
Se6 Yb3 Yb3 134.08(2) 25 2 ?
Se5 Yb3 Yb3 46.99(2) . 2 ?
Se5 Yb3 Yb3 91.525(19) 3 2 ?
Se4 Yb3 Yb3 44.76(3) . 3 ?
Se1 Yb3 Yb3 137.90(2) . 3 ?
Se1 Yb3 Yb3 91.035(16) 24 3 ?
Se6 Yb3 Yb3 134.08(2) 25 3 ?
Se5 Yb3 Yb3 91.525(19) . 3 ?
Se5 Yb3 Yb3 47.00(2) 3 3 ?
Yb3 Yb3 Yb3 60.0 2 3 ?
Se4 Yb3 Yb2 136.41(3) . . ?
Se1 Yb3 Yb2 43.25(2) . . ?
Se1 Yb3 Yb2 89.56(2) 24 . ?
Se6 Yb3 Yb2 44.740(19) 25 . ?
Se5 Yb3 Yb2 87.786(19) . . ?
Se5 Yb3 Yb2 131.83(2) 3 . ?
Yb3 Yb3 Yb2 120.126(8) 2 . ?
Yb3 Yb3 Yb2 178.655(8) 3 . ?
Se4 Yb3 Yb2 136.41(3) . 25 ?
Se1 Yb3 Yb2 89.56(2) . 25 ?
Se1 Yb3 Yb2 43.25(2) 24 25 ?
Se6 Yb3 Yb2 44.740(19) 25 25 ?
Se5 Yb3 Yb2 131.83(2) . 25 ?
Se5 Yb3 Yb2 87.787(19) 3 25 ?
Yb3 Yb3 Yb2 178.655(8) 2 25 ?
Yb3 Yb3 Yb2 120.127(8) 3 25 ?
Yb2 Yb3 Yb2 59.711(16) . 25 ?
Se4 Yb3 Yb1 135.31(3) . 25 ?
Se1 Yb3 Yb1 131.47(2) . 25 ?
Se1 Yb3 Yb1 87.55(4) 24 25 ?
Se6 Yb3 Yb1 43.52(2) 25 25 ?
Se5 Yb3 Yb1 88.03(4) . 25 ?
Se5 Yb3 Yb1 43.578(19) 3 25 ?
Yb3 Yb3 Yb1 119.787(18) 2 25 ?
Yb3 Yb3 Yb1 90.566(8) 3 25 ?
Yb2 Yb3 Yb1 88.256(12) . 25 ?
Yb2 Yb3 Yb1 58.988(17) 25 25 ?
Se4 Yb3 Yb1 135.31(3) . 15_554 ?
Se1 Yb3 Yb1 87.55(4) . 15_554 ?
Se1 Yb3 Yb1 131.47(2) 24 15_554 ?
Se6 Yb3 Yb1 43.52(2) 25 15_554 ?
Se5 Yb3 Yb1 43.578(19) . 15_554 ?
Se5 Yb3 Yb1 88.03(4) 3 15_554 ?
Yb3 Yb3 Yb1 90.566(8) 2 15_554 ?
Yb3 Yb3 Yb1 119.787(18) 3 15_554 ?
Yb2 Yb3 Yb1 58.988(17) . 15_554 ?
Yb2 Yb3 Yb1 88.255(12) 25 15_554 ?
Yb1 Yb3 Yb1 58.27(3) 25 15_554 ?
Se4 Mn3 Se1 93.16(4) . . ?
Se4 Mn3 Se1 93.16(4) . 24 ?
Se1 Mn3 Se1 92.77(4) . 24 ?
Se4 Mn3 Se6 178.36(4) . 25 ?
Se1 Mn3 Se6 87.97(3) . 25 ?
Se1 Mn3 Se6 87.97(3) 24 25 ?
Se4 Mn3 Se5 91.75(4) . . ?
Se1 Mn3 Se5 88.28(3) . . ?
Se1 Mn3 Se5 174.91(3) 24 . ?
Se6 Mn3 Se5 87.09(3) 25 . ?
Se4 Mn3 Se5 91.75(4) . 3 ?
Se1 Mn3 Se5 174.91(3) . 3 ?
Se1 Mn3 Se5 88.28(3) 24 3 ?
Se6 Mn3 Se5 87.09(3) 25 3 ?
Se5 Mn3 Se5 90.25(5) . 3 ?
Se2 Yb4 Se2 91.88(4) 31 . ?
Se2 Yb4 Se1 90.54(4) 31 . ?
Se2 Yb4 Se1 90.95(4) . . ?
Se2 Yb4 Se1 90.96(4) 31 17 ?
Se2 Yb4 Se1 90.54(4) . 17 ?
Se1 Yb4 Se1 177.86(3) . 17 ?
Se2 Yb4 Se3 176.98(2) 31 17 ?
Se2 Yb4 Se3 91.02(3) . 17 ?
Se1 Yb4 Se3 90.26(3) . 17 ?
Se1 Yb4 Se3 88.18(3) 17 17 ?
Se2 Yb4 Se3 91.02(3) 31 . ?
Se2 Yb4 Se3 176.98(2) . . ?
Se1 Yb4 Se3 88.18(3) . . ?
Se1 Yb4 Se3 90.26(3) 17 . ?
Se3 Yb4 Se3 86.09(4) 17 . ?
Se2 Yb4 Yb4 45.939(19) 31 31 ?
Se2 Yb4 Yb4 45.937(19) . 31 ?
Se1 Yb4 Yb4 91.070(15) . 31 ?
Se1 Yb4 Yb4 91.072(15) 17 31 ?
Se3 Yb4 Yb4 136.96(2) 17 31 ?
Se3 Yb4 Yb4 136.95(2) . 31 ?
Se2 Yb4 Yb5 91.52(4) 31 31 ?
Se2 Yb4 Yb5 44.63(2) . 31 ?
Se1 Yb4 Yb5 135.57(2) . 31 ?
Se1 Yb4 Yb5 45.91(2) 17 31 ?
Se3 Yb4 Yb5 89.96(4) 17 31 ?
Se3 Yb4 Yb5 136.126(19) . 31 ?
Yb4 Yb4 Yb5 60.484(15) 31 31 ?
Se2 Yb4 Yb5 44.63(2) 31 . ?
Se2 Yb4 Yb5 91.51(4) . . ?
Se1 Yb4 Yb5 45.91(2) . . ?
Se1 Yb4 Yb5 135.58(2) 17 . ?
Se3 Yb4 Yb5 136.125(19) 17 . ?
Se3 Yb4 Yb5 89.96(4) . . ?
Yb4 Yb4 Yb5 60.482(15) 31 . ?
Yb5 Yb4 Yb5 120.97(3) 31 . ?
Se2 Yb4 Yb2 90.08(4) 31 . ?
Se2 Yb4 Yb2 134.72(2) . . ?
Se1 Yb4 Yb2 43.79(2) . . ?
Se1 Yb4 Yb2 134.67(2) 17 . ?
Se3 Yb4 Yb2 88.48(4) 17 . ?
Se3 Yb4 Yb2 44.410(18) . . ?
Yb4 Yb4 Yb2 120.458(14) 31 . ?
Yb5 Yb4 Yb2 178.296(10) 31 . ?
Yb5 Yb4 Yb2 60.00(3) . . ?
Se2 Yb4 Yb2 134.72(2) 31 8 ?
Se2 Yb4 Yb2 90.08(4) . 8 ?
Se1 Yb4 Yb2 134.67(2) . 8 ?
Se1 Yb4 Yb2 43.783(19) 17 8 ?
Se3 Yb4 Yb2 44.412(18) 17 8 ?
Se3 Yb4 Yb2 88.48(4) . 8 ?
Yb4 Yb4 Yb2 120.457(14) 31 8 ?
Yb5 Yb4 Yb2 59.99(3) 31 8 ?
Yb5 Yb4 Yb2 178.298(10) . 8 ?
Yb2 Yb4 Yb2 119.08(3) . 8 ?
Se2 Yb4 Yb1 134.061(19) 31 . ?
Se2 Yb4 Yb1 134.063(19) . . ?
Se1 Yb4 Yb1 88.930(15) . . ?
Se1 Yb4 Yb1 88.928(15) 17 . ?
Se3 Yb4 Yb1 43.04(2) 17 . ?
Se3 Yb4 Yb1 43.05(2) . . ?
Yb4 Yb4 Yb1 180.0 31 . ?
Yb5 Yb4 Yb1 119.516(15) 31 . ?
Yb5 Yb4 Yb1 119.518(15) . . ?
Yb2 Yb4 Yb1 59.542(14) . . ?
Yb2 Yb4 Yb1 59.543(14) 8 . ?
Se2 Yb5 Se3 94.18(3) 31 12 ?
Se2 Yb5 Se3 94.18(3) 31 26_455 ?
Se3 Yb5 Se3 92.10(4) 12 26_455 ?
Se2 Yb5 Se1 90.58(3) 31 23 ?
Se3 Yb5 Se1 175.03(3) 12 23 ?
Se3 Yb5 Se1 88.98(3) 26_455 23 ?
Se2 Yb5 Se1 90.58(3) 31 . ?
Se3 Yb5 Se1 88.98(3) 12 . ?
Se3 Yb5 Se1 175.03(3) 26_455 . ?
Se1 Yb5 Se1 89.54(4) 23 . ?
Se2 Yb5 Se5 177.06(3) 31 . ?
Se3 Yb5 Se5 87.86(3) 12 . ?
Se3 Yb5 Se5 87.86(3) 26_455 . ?
Se1 Yb5 Se5 87.33(3) 23 . ?
Se1 Yb5 Se5 87.33(3) . . ?
Se2 Yb5 Yb4 45.11(2) 31 . ?
Se3 Yb5 Yb4 92.76(4) 12 . ?
Se3 Yb5 Yb4 139.24(2) 26_455 . ?
Se1 Yb5 Yb4 89.59(4) 23 . ?
Se1 Yb5 Yb4 45.474(19) . . ?
Se5 Yb5 Yb4 132.74(2) . . ?
Se2 Yb5 Yb4 45.11(2) 31 31 ?
Se3 Yb5 Yb4 139.24(2) 12 31 ?
Se3 Yb5 Yb4 92.76(4) 26_455 31 ?
Se1 Yb5 Yb4 45.475(19) 23 31 ?
Se1 Yb5 Yb4 89.58(4) . 31 ?
Se5 Yb5 Yb4 132.74(2) . 31 ?
Yb4 Yb5 Yb4 59.03(3) . 31 ?
Se2 Yb5 Yb2 91.049(8) 31 . ?
Se3 Yb5 Yb2 44.846(19) 12 . ?
Se3 Yb5 Yb2 136.92(2) 26_455 . ?
Se1 Yb5 Yb2 133.75(2) 23 . ?
Se1 Yb5 Yb2 44.228(19) . . ?
Se5 Yb5 Yb2 88.899(8) . . ?
Yb4 Yb5 Yb2 60.763(15) . . ?
Yb4 Yb5 Yb2 119.777(18) 31 . ?
Se2 Yb5 Yb2 91.054(8) 31 26_455 ?
Se3 Yb5 Yb2 136.91(2) 12 26_455 ?
Se3 Yb5 Yb2 44.841(19) 26_455 26_455 ?
Se1 Yb5 Yb2 44.227(19) 23 26_455 ?
Se1 Yb5 Yb2 133.75(2) . 26_455 ?
Se5 Yb5 Yb2 88.899(8) . 26_455 ?
Yb4 Yb5 Yb2 119.777(18) . 26_455 ?
Yb4 Yb5 Yb2 60.763(15) 31 26_455 ?
Yb2 Yb5 Yb2 177.104(18) . 26_455 ?
Se2 Yb5 Yb1 137.60(2) 31 26_455 ?
Se3 Yb5 Yb1 89.17(4) 12 26_455 ?
Se3 Yb5 Yb1 43.43(2) 26_455 26_455 ?
Se1 Yb5 Yb1 88.28(4) 23 26_455 ?
Se1 Yb5 Yb1 131.78(2) . 26_455 ?
Se5 Yb5 Yb1 44.44(2) . 26_455 ?
Yb4 Yb5 Yb1 176.556(15) . 26_455 ?
Yb4 Yb5 Yb1 120.74(3) 31 26_455 ?
Yb2 Yb5 Yb1 119.246(17) . 26_455 ?
Yb2 Yb5 Yb1 60.019(15) 26_455 26_455 ?
Se2 Yb5 Yb1 137.60(2) 31 15_554 ?
Se3 Yb5 Yb1 43.43(2) 12 15_554 ?
Se3 Yb5 Yb1 89.17(4) 26_455 15_554 ?
Se1 Yb5 Yb1 131.78(2) 23 15_554 ?
Se1 Yb5 Yb1 88.28(4) . 15_554 ?
Se5 Yb5 Yb1 44.44(2) . 15_554 ?
Yb4 Yb5 Yb1 120.74(3) . 15_554 ?
Yb4 Yb5 Yb1 176.556(15) 31 15_554 ?
Yb2 Yb5 Yb1 60.020(15) . 15_554 ?
Yb2 Yb5 Yb1 119.245(17) 26_455 15_554 ?
Yb1 Yb5 Yb1 59.25(3) 26_455 15_554 ?
Mn2 Se1 Mn3 92.99(3) . . ?
Yb2 Se1 Yb3 92.99(3) . . ?
Mn2 Se1 Yb4 91.63(3) . . ?
Yb2 Se1 Yb4 91.63(3) . . ?
Mn3 Se1 Yb4 175.08(3) . . ?
Yb3 Se1 Yb4 175.08(3) . . ?
Mn2 Se1 Yb5 90.30(3) . . ?
Yb2 Se1 Yb5 90.30(3) . . ?
Mn3 Se1 Yb5 93.05(3) . . ?
Yb3 Se1 Yb5 93.05(3) . . ?
Yb4 Se1 Yb5 88.61(3) . . ?
Mn2 Se1 Rb1 128.14(3) . . ?
Yb2 Se1 Rb1 128.14(3) . . ?
Mn3 Se1 Rb1 86.86(4) . . ?
Yb3 Se1 Rb1 86.86(4) . . ?
Yb4 Se1 Rb1 88.96(4) . . ?
Yb5 Se1 Rb1 141.54(3) . . ?
Yb5 Se2 Yb4 90.27(3) 31 31 ?
Yb5 Se2 Yb4 90.26(3) 31 . ?
Yb4 Se2 Yb4 88.12(4) 31 . ?
Yb5 Se2 Rb1 133.44(3) 31 . ?
Yb4 Se2 Rb1 135.04(4) 31 . ?
Yb4 Se2 Rb1 82.63(2) . . ?
Yb5 Se2 Rb1 133.44(3) 31 2 ?
Yb4 Se2 Rb1 82.63(2) 31 2 ?
Yb4 Se2 Rb1 135.04(4) . 2 ?
Rb1 Se2 Rb1 73.87(5) . 2 ?
Yb5 Se2 Rb1 79.60(4) 31 21_556 ?
Yb4 Se2 Rb1 135.04(2) 31 21_556 ?
Yb4 Se2 Rb1 135.04(2) . 21_556 ?
Rb1 Se2 Rb1 73.94(4) . 21_556 ?
Rb1 Se2 Rb1 73.94(4) 2 21_556 ?
Mn1 Se3 Yb5 92.48(3) . 27 ?
Yb1 Se3 Yb5 92.48(3) . 27 ?
Yb1 Se3 Yb2 91.78(3) . . ?
Yb5 Se3 Yb2 90.42(3) 27 . ?
Mn1 Se3 Mn2 91.78(3) . . ?
Yb5 Se3 Mn2 90.42(3) 27 . ?
Mn1 Se3 Yb4 92.67(3) . . ?
Yb1 Se3 Yb4 92.67(3) . . ?
Yb5 Se3 Yb4 174.70(3) 27 . ?
Yb2 Se3 Yb4 90.69(3) . . ?
Mn2 Se3 Yb4 90.69(3) . . ?
Mn1 Se3 Rb1 128.92(3) . 32 ?
Yb1 Se3 Rb1 128.92(3) . 32 ?
Yb5 Se3 Rb1 86.79(3) 27 32 ?
Yb2 Se3 Rb1 139.27(4) . 32 ?
Mn2 Se3 Rb1 139.27(4) . 32 ?
Yb4 Se3 Rb1 88.98(3) . 32 ?
Mn3 Se4 Mn3 90.48(5) 3 2 ?
Yb3 Se4 Yb3 90.48(5) 3 2 ?
Yb3 Se4 Yb3 90.48(5) 3 . ?
Yb3 Se4 Yb3 90.48(5) 2 . ?
Mn3 Se4 Mn3 90.48(5) 3 . ?
Mn3 Se4 Mn3 90.48(5) 2 . ?
Mn3 Se4 Rb1 134.169(19) 3 . ?
Yb3 Se4 Rb1 134.169(19) 3 . ?
Mn3 Se4 Rb1 134.169(19) 2 . ?
Yb3 Se4 Rb1 134.169(19) 2 . ?
Yb3 Se4 Rb1 81.03(4) . . ?
Mn3 Se4 Rb1 81.03(4) . . ?
Mn3 Se4 Rb1 134.169(19) 3 2 ?
Yb3 Se4 Rb1 134.169(19) 3 2 ?
Mn3 Se4 Rb1 81.03(4) 2 2 ?
Yb3 Se4 Rb1 81.03(4) 2 2 ?
Yb3 Se4 Rb1 134.169(19) . 2 ?
Mn3 Se4 Rb1 134.169(19) . 2 ?
Rb1 Se4 Rb1 73.79(5) . 2 ?
Mn3 Se4 Rb1 81.03(4) 3 3 ?
Yb3 Se4 Rb1 81.03(4) 3 3 ?
Mn3 Se4 Rb1 134.168(19) 2 3 ?
Yb3 Se4 Rb1 134.168(19) 2 3 ?
Yb3 Se4 Rb1 134.169(19) . 3 ?
Mn3 Se4 Rb1 134.169(19) . 3 ?
Rb1 Se4 Rb1 73.79(5) . 3 ?
Rb1 Se4 Rb1 73.79(5) 2 3 ?
Mn1 Se5 Mn1 89.81(4) 26_455 15_554 ?
Yb1 Se5 Yb1 89.81(4) 26_455 15_554 ?
Yb1 Se5 Yb3 177.70(3) 26_455 . ?
Yb1 Se5 Yb3 92.08(3) 15_554 . ?
Mn1 Se5 Mn3 177.70(3) 26_455 . ?
Mn1 Se5 Mn3 92.08(3) 15_554 . ?
Mn1 Se5 Mn3 92.08(3) 26_455 2 ?
Mn1 Se5 Mn3 177.70(3) 15_554 2 ?
Mn3 Se5 Mn3 86.01(4) . 2 ?
Yb1 Se5 Yb3 92.08(3) 26_455 2 ?
Yb1 Se5 Yb3 177.70(3) 15_554 2 ?
Yb3 Se5 Yb3 86.01(4) . 2 ?
Mn1 Se5 Yb5 90.04(3) 26_455 . ?
Yb1 Se5 Yb5 90.04(3) 26_455 . ?
Mn1 Se5 Yb5 90.04(3) 15_554 . ?
Yb1 Se5 Yb5 90.04(3) 15_554 . ?
Yb3 Se5 Yb5 91.28(3) . . ?
Mn3 Se5 Yb5 91.28(3) . . ?
Mn3 Se5 Yb5 91.27(3) 2 . ?
Yb3 Se5 Yb5 91.27(3) 2 . ?
Yb3 Se6 Yb1 93.03(4) 25 . ?
Mn3 Se6 Mn1 93.03(4) 25 . ?
Mn3 Se6 Mn1 93.03(4) 25 33_545 ?
Mn1 Se6 Mn1 89.85(4) . 33_545 ?
Yb3 Se6 Yb1 93.03(4) 25 33_545 ?
Yb1 Se6 Yb1 89.85(4) . 33_545 ?
Yb3 Se6 Yb2 91.25(4) 25 . ?
Yb1 Se6 Yb2 89.92(3) . . ?
Yb1 Se6 Yb2 175.72(4) 33_545 . ?
Mn3 Se6 Mn2 91.25(4) 25 . ?
Mn1 Se6 Mn2 89.92(3) . . ?
Mn1 Se6 Mn2 175.72(4) 33_545 . ?
Yb3 Se6 Yb2 91.25(4) 25 25 ?
Yb1 Se6 Yb2 175.72(4) . 25 ?
Yb1 Se6 Yb2 89.92(3) 33_545 25 ?
Yb2 Se6 Yb2 89.99(4) . 25 ?
Mn3 Se6 Mn2 91.25(4) 25 25 ?
Mn1 Se6 Mn2 175.72(4) . 25 ?
Mn1 Se6 Mn2 89.92(3) 33_545 25 ?
Mn2 Se6 Mn2 89.99(4) . 25 ?
Cl1 Rb1 Se3 128.87(4) . 17 ?
Cl1 Rb1 Se3 128.87(4) . 33_545 ?
Se3 Rb1 Se3 67.13(3) 17 33_545 ?
Cl1 Rb1 Se1 128.83(4) . . ?
Se3 Rb1 Se1 66.42(3) 17 . ?
Se3 Rb1 Se1 102.30(4) 33_545 . ?
Cl1 Rb1 Se1 128.83(4) . 24 ?
Se3 Rb1 Se1 102.30(4) 17 24 ?
Se3 Rb1 Se1 66.42(3) 33_545 24 ?
Se1 Rb1 Se1 67.34(5) . 24 ?
Cl1 Rb1 Se2 81.44(2) . . ?
Se3 Rb1 Se2 63.157(15) 17 . ?
Se3 Rb1 Se2 129.93(4) 33_545 . ?
Se1 Rb1 Se2 62.83(3) . . ?
Se1 Rb1 Se2 129.78(4) 24 . ?
Cl1 Rb1 Se2 81.44(2) . 3 ?
Se3 Rb1 Se2 129.93(4) 17 3 ?
Se3 Rb1 Se2 63.156(15) 33_545 3 ?
Se1 Rb1 Se2 129.78(4) . 3 ?
Se1 Rb1 Se2 62.83(3) 24 3 ?
Se2 Rb1 Se2 162.87(5) . 3 ?
Cl1 Rb1 Se4 81.64(5) . . ?
Se3 Rb1 Se4 129.32(4) 17 . ?
Se3 Rb1 Se4 129.32(4) 33_545 . ?
Se1 Rb1 Se4 63.24(4) . . ?
Se1 Rb1 Se4 63.24(4) 24 . ?
Se2 Rb1 Se4 88.58(3) . . ?
Se2 Rb1 Se4 88.58(3) 3 . ?
Cl1 Rb1 Se2 80.76(4) . 20_556 ?
Se3 Rb1 Se2 63.88(3) 17 20_556 ?
Se3 Rb1 Se2 63.88(3) 33_545 20_556 ?
Se1 Rb1 Se2 129.85(4) . 20_556 ?
Se1 Rb1 Se2 129.85(4) 24 20_556 ?
Se2 Rb1 Se2 88.81(3) . 20_556 ?
Se2 Rb1 Se2 88.81(3) 3 20_556 ?
Se4 Rb1 Se2 162.39(5) . 20_556 ?
Cl1 Rb1 Yb5 118.35(5) . 8 ?
Se3 Rb1 Yb5 38.700(18) 17 8 ?
Se3 Rb1 Yb5 38.703(18) 33_545 8 ?
Se1 Rb1 Yb5 100.59(4) . 8 ?
Se1 Rb1 Yb5 100.60(4) 24 8 ?
Se2 Rb1 Yb5 94.21(2) . 8 ?
Se2 Rb1 Yb5 94.21(2) 3 8 ?
Se4 Rb1 Yb5 160.01(4) . 8 ?
Se2 Rb1 Yb5 37.59(2) 20_556 8 ?
Cl1 Rb1 Yb3 118.79(4) . . ?
Se3 Rb1 Yb3 100.26(3) 17 . ?
Se3 Rb1 Yb3 100.26(3) 33_545 . ?
Se1 Rb1 Yb3 38.60(3) . . ?
Se1 Rb1 Yb3 38.60(3) 24 . ?
Se2 Rb1 Yb3 93.96(3) . . ?
Se2 Rb1 Yb3 93.95(3) 3 . ?
Se4 Rb1 Yb3 37.16(3) . . ?
Se2 Rb1 Yb3 160.45(4) 20_556 . ?
Yb5 Rb1 Yb3 122.86(3) 8 . ?
Cl1 Rb1 Yb4 118.753(17) . . ?
Se3 Rb1 Yb4 38.196(14) 17 . ?
Se3 Rb1 Yb4 100.57(3) 33_545 . ?
Se1 Rb1 Yb4 37.966(14) . . ?
Se1 Rb1 Yb4 100.59(4) 24 . ?
Se2 Rb1 Yb4 37.316(15) . . ?
Se2 Rb1 Yb4 159.81(4) 3 . ?
Se4 Rb1 Yb4 93.94(3) . . ?
Se2 Rb1 Yb4 94.50(3) 20_556 . ?
Yb5 Rb1 Yb4 76.86(2) 8 . ?
Yb3 Rb1 Yb4 76.54(2) . . ?
Rb1 Cl1 Rb1 180.00(4) 21_556 3 ?
Rb1 Cl1 Rb1 89.63(4) 21_556 20_556 ?
Rb1 Cl1 Rb1 90.37(4) 3 20_556 ?
Rb1 Cl1 Rb1 90.37(4) 21_556 2 ?
Rb1 Cl1 Rb1 89.63(4) 3 2 ?
Rb1 Cl1 Rb1 180.00(4) 20_556 2 ?
Rb1 Cl1 Rb1 89.63(4) 21_556 19_556 ?
Rb1 Cl1 Rb1 90.37(4) 3 19_556 ?
Rb1 Cl1 Rb1 89.63(4) 20_556 19_556 ?
Rb1 Cl1 Rb1 90.37(4) 2 19_556 ?
Rb1 Cl1 Rb1 90.37(4) 21_556 . ?
Rb1 Cl1 Rb1 89.63(4) 3 . ?
Rb1 Cl1 Rb1 90.37(4) 20_556 . ?
Rb1 Cl1 Rb1 89.63(4) 2 . ?
Rb1 Cl1 Rb1 180.00(4) 19_556 . ?

_refine_diff_density_max         3.234
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.555


####################################################################### 
# 
# 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_[Rb6Cl][Er23Mn7Se44]
_database_code_depnum_ccdc_archive 'CCDC 2031861'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-06 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            'Cl Er23 Mn7 Rb6 Se44'
_chemical_formula_weight         8254.07

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   19.9480(6)
_cell_length_b                   19.9480(6)
_cell_length_c                   19.5948(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6752.6(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7514
_cell_measurement_theta_min      2.0419
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.089
_exptl_crystal_F_000             10422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    43.155
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16325
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1449
_reflns_number_gt                1426
_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)+(0.0447P)²+104.1011P] 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       0.000024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1449
_refine_ls_number_parameters     79
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_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
Er1 Er 0.46676(4) 0.3333 0.3333 0.0108(2) Uani 0.44631(18) 2 d S T P A 1
Mn1 Mn 0.46676(4) 0.3333 0.3333 0.0108(2) Uani 0.55369(18) 2 d S T P A 2
Er2 Er 0.3333 0.26700(3) 0.1667 0.00939(17) Uani 0.69072(18) 2 d S T P A 1
Mn2 Mn 0.3333 0.26700(3) 0.1667 0.00939(17) Uani 0.30928(18) 2 d S T P A 2
Er3 Er 0.13007(3) 0.06504(2) 0.17180(3) 0.00883(17) Uani 0.69631(18) 2 d S T P
A 1
Mn3 Mn 0.13007(3) 0.06504(2) 0.17180(3) 0.00883(17) Uani 0.30369(18) 2 d S T P
A 2
Er4 Er 0.26424(2) 0.3333 0.3333 0.00824(15) Uani 1 2 d S T P A .
Er5 Er 0.13669(2) 0.27338(2) 0.16632(2) 0.00943(16) Uani 1 2 d S T P A .
Se1 Se 0.20176(4) 0.20230(4) 0.24746(4) 0.0092(2) Uani 1 1 d . . . . .
Se2 Se 0.13196(3) 0.26392(5) 0.41614(5) 0.0089(2) Uani 1 2 d S T P . .
Se3 Se 0.40037(4) 0.39734(4) 0.25257(3) 0.0088(2) Uani 1 1 d . . . . .
Se4 Se 0.0000 0.0000 0.25148(9) 0.0128(4) Uani 1 6 d S T P . .
Se5 Se 0.06739(3) 0.13477(5) 0.08409(5) 0.0086(2) Uani 1 2 d S T P . .
Se6 Se 0.40632(6) 0.20316(3) 0.24775(5) 0.0097(2) Uani 1 2 d S T P . .
Rb1 Rb 0.16104(8) 0.08052(4) 0.39834(7) 0.0385(3) Uani 1 2 d S T P A .
Cl1 Cl 0.0000 0.0000 0.5000 0.0274(15) Uani 1 12 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
Er1 Se3 2.7530(8) 17 ?
Er1 Se3 2.7530(8) . ?
Er1 Se6 2.8068(6) . ?
Er1 Se6 2.8067(6) 32 ?
Er1 Se5 2.8207(8) 8 ?
Er1 Se5 2.8206(8) 27 ?
Mn1 Se3 2.7530(8) 17 ?
Mn1 Se3 2.7530(8) . ?
Mn1 Se6 2.8068(6) . ?
Mn1 Se6 2.8067(6) 32 ?
Mn1 Se5 2.8207(8) 8 ?
Mn1 Se5 2.8206(8) 27 ?
Er2 Se1 2.7700(7) . ?
Er2 Se1 2.7699(7) 12 ?
Er2 Se3 2.8115(7) . ?
Er2 Se3 2.8115(7) 12 ?
Er2 Se6 2.8496(7) 25 ?
Er2 Se6 2.8496(7) . ?
Mn2 Se1 2.7700(7) . ?
Mn2 Se1 2.7699(7) 12 ?
Mn2 Se3 2.8115(7) . ?
Mn2 Se3 2.8115(7) 12 ?
Mn2 Se6 2.8496(7) 25 ?
Mn2 Se6 2.8496(7) . ?
Er3 Se4 2.7363(11) . ?
Er3 Se1 2.7972(7) . ?
Er3 Se1 2.7972(7) 24 ?
Er3 Se6 2.8139(11) 25 ?
Er3 Se5 2.8622(7) . ?
Er3 Se5 2.8622(7) 3 ?
Er3 Er3 3.8921(9) 2 ?
Er3 Er3 3.8921(9) 3 ?
Er3 Rb1 4.4712(15) . ?
Mn3 Se4 2.7363(11) . ?
Mn3 Se1 2.7972(7) . ?
Mn3 Se1 2.7972(7) 24 ?
Mn3 Se6 2.8139(11) 25 ?
Mn3 Se5 2.8622(7) . ?
Mn3 Se5 2.8622(7) 3 ?
Er4 Se2 2.8032(7) 31 ?
Er4 Se2 2.8033(7) . ?
Er4 Se1 2.8213(6) . ?
Er4 Se1 2.8212(7) 17 ?
Er4 Se3 2.8358(7) . ?
Er4 Se3 2.8358(7) 17 ?
Er4 Er4 3.8927(8) 31 ?
Er4 Er5 3.9460(4) . ?
Er4 Er5 3.9459(4) 31 ?
Er4 Rb1 4.5730(6) . ?
Er4 Rb1 4.5729(6) 32 ?
Er5 Se2 2.7779(10) 31 ?
Er5 Se3 2.8014(7) 12 ?
Er5 Se3 2.8016(7) 26_455 ?
Er5 Se1 2.8396(7) 23 ?
Er5 Se1 2.8397(7) . ?
Er5 Se5 2.8862(10) . ?
Er5 Er4 3.9460(4) 31 ?
Er5 Rb1 4.4765(15) 15_554 ?
Se1 Rb1 3.6509(13) . ?
Se2 Er5 2.7779(10) 31 ?
Se2 Er4 2.8033(7) 31 ?
Se2 Rb1 3.9956(7) . ?
Se2 Rb1 3.9956(8) 2 ?
Se2 Rb1 4.0466(17) 21_556 ?
Se3 Er5 2.8014(7) 27 ?
Se3 Rb1 3.6524(13) 32 ?
Se4 Mn3 2.7363(11) 3 ?
Se4 Er3 2.7363(11) 3 ?
Se4 Mn3 2.7363(11) 2 ?
Se4 Er3 2.7363(11) 2 ?
Se4 Rb1 4.0026(19) 2 ?
Se4 Rb1 4.0026(19) 3 ?
Se4 Rb1 4.0026(19) . ?
Se5 Mn1 2.8208(8) 15_554 ?
Se5 Er1 2.8208(8) 15_554 ?
Se5 Mn1 2.8208(8) 26_455 ?
Se5 Er1 2.8208(8) 26_455 ?
Se5 Mn3 2.8622(7) 2 ?
Se5 Er3 2.8622(7) 2 ?
Se6 Mn1 2.8068(6) 33_545 ?
Se6 Er1 2.8068(6) 33_545 ?
Se6 Mn3 2.8138(11) 25 ?
Se6 Er3 2.8138(11) 25 ?
Se6 Mn2 2.8495(7) 25 ?
Se6 Er2 2.8495(7) 25 ?
Rb1 Cl1 3.4216(13) . ?
Rb1 Se1 3.6509(13) 24 ?
Rb1 Se3 3.6525(13) 17 ?
Rb1 Se3 3.6525(13) 33_545 ?
Rb1 Se2 3.9956(7) 3 ?
Rb1 Se2 4.0466(17) 20_556 ?
Rb1 Er5 4.4765(15) 8 ?
Cl1 Rb1 3.4217(13) 21_556 ?
Cl1 Rb1 3.4217(13) 3 ?
Cl1 Rb1 3.4217(13) 2 ?
Cl1 Rb1 3.4217(13) 20_556 ?
Cl1 Rb1 3.4217(13) 19_556 ?

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 Er1 Se3 89.06(3) 17 . ?
Se3 Er1 Se6 92.59(3) 17 . ?
Se3 Er1 Se6 90.11(2) . . ?
Se3 Er1 Se6 90.11(2) 17 32 ?
Se3 Er1 Se6 92.60(3) . 32 ?
Se6 Er1 Se6 176.21(4) . 32 ?
Se3 Er1 Se5 89.81(2) 17 8 ?
Se3 Er1 Se5 178.85(3) . 8 ?
Se6 Er1 Se5 89.73(2) . 8 ?
Se6 Er1 Se5 87.62(3) 32 8 ?
Se3 Er1 Se5 178.85(3) 17 27 ?
Se3 Er1 Se5 89.81(2) . 27 ?
Se6 Er1 Se5 87.63(3) . 27 ?
Se6 Er1 Se5 89.72(2) 32 27 ?
Se5 Er1 Se5 91.32(4) 8 27 ?
Se3 Mn1 Se3 89.06(3) 17 . ?
Se3 Mn1 Se6 92.59(3) 17 . ?
Se3 Mn1 Se6 90.11(2) . . ?
Se3 Mn1 Se6 90.11(2) 17 32 ?
Se3 Mn1 Se6 92.60(3) . 32 ?
Se6 Mn1 Se6 176.21(4) . 32 ?
Se3 Mn1 Se5 89.81(2) 17 8 ?
Se3 Mn1 Se5 178.85(3) . 8 ?
Se6 Mn1 Se5 89.73(2) . 8 ?
Se6 Mn1 Se5 87.62(3) 32 8 ?
Se3 Mn1 Se5 178.85(3) 17 27 ?
Se3 Mn1 Se5 89.81(2) . 27 ?
Se6 Mn1 Se5 87.63(3) . 27 ?
Se6 Mn1 Se5 89.72(2) 32 27 ?
Se5 Mn1 Se5 91.32(4) 8 27 ?
Se1 Er2 Se1 179.10(3) . 12 ?
Se1 Er2 Se3 89.46(2) . . ?
Se1 Er2 Se3 89.93(2) 12 . ?
Se1 Er2 Se3 89.93(2) . 12 ?
Se1 Er2 Se3 89.45(2) 12 12 ?
Se3 Er2 Se3 93.22(3) . 12 ?
Se1 Er2 Se6 87.76(2) . 25 ?
Se1 Er2 Se6 92.87(3) 12 25 ?
Se3 Er2 Se6 176.93(2) . 25 ?
Se3 Er2 Se6 88.08(2) 12 25 ?
Se1 Er2 Se6 92.86(3) . . ?
Se1 Er2 Se6 87.77(2) 12 . ?
Se3 Er2 Se6 88.07(2) . . ?
Se3 Er2 Se6 176.93(2) 12 . ?
Se6 Er2 Se6 90.76(3) 25 . ?
Se1 Mn2 Se1 179.10(3) . 12 ?
Se1 Mn2 Se3 89.46(2) . . ?
Se1 Mn2 Se3 89.93(2) 12 . ?
Se1 Mn2 Se3 89.93(2) . 12 ?
Se1 Mn2 Se3 89.45(2) 12 12 ?
Se3 Mn2 Se3 93.22(3) . 12 ?
Se1 Mn2 Se6 87.76(2) . 25 ?
Se1 Mn2 Se6 92.87(3) 12 25 ?
Se3 Mn2 Se6 176.93(2) . 25 ?
Se3 Mn2 Se6 88.08(2) 12 25 ?
Se1 Mn2 Se6 92.86(3) . . ?
Se1 Mn2 Se6 87.77(2) 12 . ?
Se3 Mn2 Se6 88.07(2) . . ?
Se3 Mn2 Se6 176.93(2) 12 . ?
Se6 Mn2 Se6 90.76(3) 25 . ?
Se4 Er3 Se1 93.51(3) . . ?
Se4 Er3 Se1 93.51(3) . 24 ?
Se1 Er3 Se1 92.65(3) . 24 ?
Se4 Er3 Se6 177.90(4) . 25 ?
Se1 Er3 Se6 87.94(2) . 25 ?
Se1 Er3 Se6 87.94(2) 24 25 ?
Se4 Er3 Se5 91.83(3) . . ?
Se1 Er3 Se5 88.64(2) . . ?
Se1 Er3 Se5 174.42(3) 24 . ?
Se6 Er3 Se5 86.68(2) 25 . ?
Se4 Er3 Se5 91.83(3) . 3 ?
Se1 Er3 Se5 174.42(3) . 3 ?
Se1 Er3 Se5 88.64(2) 24 3 ?
Se6 Er3 Se5 86.68(2) 25 3 ?
Se5 Er3 Se5 89.57(4) . 3 ?
Se4 Er3 Er3 44.67(2) . 2 ?
Se1 Er3 Er3 91.249(16) . 2 ?
Se1 Er3 Er3 138.164(17) 24 2 ?
Se6 Er3 Er3 133.836(15) 25 2 ?
Se5 Er3 Er3 47.163(15) . 2 ?
Se5 Er3 Er3 91.408(17) 3 2 ?
Se4 Er3 Er3 44.67(2) . 3 ?
Se1 Er3 Er3 138.164(17) . 3 ?
Se1 Er3 Er3 91.250(16) 24 3 ?
Se6 Er3 Er3 133.836(15) 25 3 ?
Se5 Er3 Er3 91.407(18) . 3 ?
Se5 Er3 Er3 47.164(15) 3 3 ?
Er3 Er3 Er3 60.0 2 3 ?
Se4 Er3 Rb1 62.08(3) . . ?
Se1 Er3 Rb1 54.609(18) . . ?
Se1 Er3 Rb1 54.609(18) 24 . ?
Se6 Er3 Rb1 120.02(3) 25 . ?
Se5 Er3 Rb1 129.899(19) . . ?
Se5 Er3 Rb1 129.898(19) 3 . ?
Er3 Er3 Rb1 95.947(16) 2 . ?
Er3 Er3 Rb1 95.947(16) 3 . ?
Se4 Mn3 Se1 93.51(3) . . ?
Se4 Mn3 Se1 93.51(3) . 24 ?
Se1 Mn3 Se1 92.65(3) . 24 ?
Se4 Mn3 Se6 177.90(4) . 25 ?
Se1 Mn3 Se6 87.94(2) . 25 ?
Se1 Mn3 Se6 87.94(2) 24 25 ?
Se4 Mn3 Se5 91.83(3) . . ?
Se1 Mn3 Se5 88.64(2) . . ?
Se1 Mn3 Se5 174.42(3) 24 . ?
Se6 Mn3 Se5 86.68(2) 25 . ?
Se4 Mn3 Se5 91.83(3) . 3 ?
Se1 Mn3 Se5 174.42(3) . 3 ?
Se1 Mn3 Se5 88.64(2) 24 3 ?
Se6 Mn3 Se5 86.68(2) 25 3 ?
Se5 Mn3 Se5 89.57(4) . 3 ?
Se2 Er4 Se2 92.06(3) 31 . ?
Se2 Er4 Se1 90.74(2) 31 . ?
Se2 Er4 Se1 90.97(2) . . ?
Se2 Er4 Se1 90.97(2) 31 17 ?
Se2 Er4 Se1 90.74(2) . 17 ?
Se1 Er4 Se1 177.53(3) . 17 ?
Se2 Er4 Se3 91.08(2) 31 . ?
Se2 Er4 Se3 176.70(2) . . ?
Se1 Er4 Se3 87.95(2) . . ?
Se1 Er4 Se3 90.243(19) 17 . ?
Se2 Er4 Se3 176.70(2) 31 17 ?
Se2 Er4 Se3 91.08(2) . 17 ?
Se1 Er4 Se3 90.243(19) . 17 ?
Se1 Er4 Se3 87.95(2) 17 17 ?
Se3 Er4 Se3 85.81(3) . 17 ?
Se2 Er4 Er4 46.030(14) 31 31 ?
Se2 Er4 Er4 46.028(14) . 31 ?
Se1 Er4 Er4 91.232(15) . 31 ?
Se1 Er4 Er4 91.234(15) 17 31 ?
Se3 Er4 Er4 137.095(15) . 31 ?
Se3 Er4 Er4 137.096(15) 17 31 ?
Se2 Er4 Er5 44.747(19) 31 . ?
Se2 Er4 Er5 91.448(19) . . ?
Se1 Er4 Er5 46.000(15) . . ?
Se1 Er4 Er5 135.716(17) 17 . ?
Se3 Er4 Er5 90.046(14) . . ?
Se3 Er4 Er5 136.201(14) 17 . ?
Er4 Er4 Er5 60.445(6) 31 . ?
Se2 Er4 Er5 91.451(19) 31 31 ?
Se2 Er4 Er5 44.749(19) . 31 ?
Se1 Er4 Er5 135.715(17) . 31 ?
Se1 Er4 Er5 46.001(15) 17 31 ?
Se3 Er4 Er5 136.201(14) . 31 ?
Se3 Er4 Er5 90.048(14) 17 31 ?
Er4 Er4 Er5 60.446(6) 31 31 ?
Er5 Er4 Er5 120.892(13) . 31 ?
Se2 Er4 Rb1 129.79(3) 31 . ?
Se2 Er4 Rb1 60.04(2) . . ?
Se1 Er4 Rb1 52.96(2) . . ?
Se1 Er4 Rb1 126.73(2) 17 . ?
Se3 Er4 Rb1 116.98(2) . . ?
Se3 Er4 Rb1 52.99(2) 17 . ?
Er4 Er4 Rb1 95.810(16) 31 . ?
Er5 Er4 Rb1 91.734(19) . . ?
Er5 Er4 Rb1 93.991(16) 31 . ?
Se2 Er4 Rb1 60.04(2) 31 32 ?
Se2 Er4 Rb1 129.79(3) . 32 ?
Se1 Er4 Rb1 126.73(2) . 32 ?
Se1 Er4 Rb1 52.96(2) 17 32 ?
Se3 Er4 Rb1 52.99(2) . 32 ?
Se3 Er4 Rb1 116.98(2) 17 32 ?
Er4 Er4 Rb1 95.811(16) 31 32 ?
Er5 Er4 Rb1 93.991(16) . 32 ?
Er5 Er4 Rb1 91.735(19) 31 32 ?
Rb1 Er4 Rb1 168.38(3) . 32 ?
Se2 Er5 Se3 94.19(2) 31 12 ?
Se2 Er5 Se3 94.19(2) 31 26_455 ?
Se3 Er5 Se3 92.14(3) 12 26_455 ?
Se2 Er5 Se1 90.88(2) 31 23 ?
Se3 Er5 Se1 174.78(3) 12 23 ?
Se3 Er5 Se1 88.725(19) 26_455 23 ?
Se2 Er5 Se1 90.88(2) 31 . ?
Se3 Er5 Se1 88.728(19) 12 . ?
Se3 Er5 Se1 174.78(3) 26_455 . ?
Se1 Er5 Se1 89.95(3) 23 . ?
Se2 Er5 Se5 177.50(3) 31 . ?
Se3 Er5 Se5 87.54(2) 12 . ?
Se3 Er5 Se5 87.54(2) 26_455 . ?
Se1 Er5 Se5 87.35(2) 23 . ?
Se1 Er5 Se5 87.35(2) . . ?
Se2 Er5 Er4 45.266(14) 31 . ?
Se3 Er5 Er4 92.804(15) 12 . ?
Se3 Er5 Er4 139.41(2) 26_455 . ?
Se1 Er5 Er4 89.874(18) 23 . ?
Se1 Er5 Er4 45.618(14) . . ?
Se5 Er5 Er4 132.904(16) . . ?
Se2 Er5 Er4 45.271(15) 31 31 ?
Se3 Er5 Er4 139.41(2) 12 31 ?
Se3 Er5 Er4 92.802(15) 26_455 31 ?
Se1 Er5 Er4 45.617(14) 23 31 ?
Se1 Er5 Er4 89.874(18) . 31 ?
Se5 Er5 Er4 132.904(16) . 31 ?
Er4 Er5 Er4 59.109(12) . 31 ?
Se2 Er5 Rb1 62.77(3) 31 15_554 ?
Se3 Er5 Rb1 54.548(17) 12 15_554 ?
Se3 Er5 Rb1 54.551(18) 26_455 15_554 ?
Se1 Er5 Rb1 129.486(16) 23 15_554 ?
Se1 Er5 Rb1 129.484(16) . 15_554 ?
Se5 Er5 Rb1 119.74(3) . 15_554 ?
Er4 Er5 Rb1 97.617(17) . 15_554 ?
Er4 Er5 Rb1 97.618(17) 31 15_554 ?
Mn2 Se1 Mn3 93.14(2) . . ?
Er2 Se1 Er3 93.14(2) . . ?
Mn2 Se1 Er4 91.86(2) . . ?
Er2 Se1 Er4 91.86(2) . . ?
Mn3 Se1 Er4 174.76(3) . . ?
Er3 Se1 Er4 174.76(3) . . ?
Mn2 Se1 Er5 90.61(2) . . ?
Er2 Se1 Er5 90.61(2) . . ?
Mn3 Se1 Er5 93.12(2) . . ?
Er3 Se1 Er5 93.12(2) . . ?
Er4 Se1 Er5 88.38(2) . . ?
Mn2 Se1 Rb1 128.07(3) . . ?
Er2 Se1 Rb1 128.07(3) . . ?
Mn3 Se1 Rb1 86.74(2) . . ?
Er3 Se1 Rb1 86.74(2) . . ?
Er4 Se1 Rb1 88.95(2) . . ?
Er5 Se1 Rb1 141.30(3) . . ?
Er5 Se2 Er4 89.98(2) 31 31 ?
Er5 Se2 Er4 89.98(2) 31 . ?
Er4 Se2 Er4 87.94(3) 31 . ?
Er5 Se2 Rb1 133.61(3) 31 . ?
Er4 Se2 Rb1 135.02(4) 31 . ?
Er4 Se2 Rb1 82.53(2) . . ?
Er5 Se2 Rb1 133.61(3) 31 2 ?
Er4 Se2 Rb1 82.53(2) 31 2 ?
Er4 Se2 Rb1 135.02(4) . 2 ?
Rb1 Se2 Rb1 74.17(4) . 2 ?
Er5 Se2 Rb1 79.62(3) 31 21_556 ?
Er4 Se2 Rb1 135.059(15) 31 21_556 ?
Er4 Se2 Rb1 135.059(15) . 21_556 ?
Rb1 Se2 Rb1 74.34(3) . 21_556 ?
Rb1 Se2 Rb1 74.34(3) 2 21_556 ?
Mn1 Se3 Er5 92.90(2) . 27 ?
Er1 Se3 Er5 92.90(2) . 27 ?
Er1 Se3 Er2 91.83(2) . . ?
Er5 Se3 Er2 90.545(19) 27 . ?
Mn1 Se3 Mn2 91.83(2) . . ?
Er5 Se3 Mn2 90.545(19) 27 . ?
Mn1 Se3 Er4 92.57(2) . . ?
Er1 Se3 Er4 92.57(2) . . ?
Er5 Se3 Er4 174.35(3) 27 . ?
Er2 Se3 Er4 90.695(18) . . ?
Mn2 Se3 Er4 90.695(18) . . ?
Mn1 Se3 Rb1 128.69(3) . 32 ?
Er1 Se3 Rb1 128.69(3) . 32 ?
Er5 Se3 Rb1 86.78(2) 27 32 ?
Er2 Se3 Rb1 139.46(3) . 32 ?
Mn2 Se3 Rb1 139.46(3) . 32 ?
Er4 Se3 Rb1 88.70(2) . 32 ?
Mn3 Se4 Mn3 90.67(4) . 3 ?
Er3 Se4 Er3 90.67(4) . 3 ?
Mn3 Se4 Mn3 90.67(4) . 2 ?
Mn3 Se4 Mn3 90.67(4) 3 2 ?
Er3 Se4 Er3 90.67(4) . 2 ?
Er3 Se4 Er3 90.67(4) 3 2 ?
Mn3 Se4 Rb1 134.078(14) . 2 ?
Er3 Se4 Rb1 134.078(14) . 2 ?
Mn3 Se4 Rb1 134.078(15) 3 2 ?
Er3 Se4 Rb1 134.078(15) 3 2 ?
Mn3 Se4 Rb1 80.76(2) 2 2 ?
Er3 Se4 Rb1 80.76(2) 2 2 ?
Mn3 Se4 Rb1 134.078(14) . 3 ?
Er3 Se4 Rb1 134.078(14) . 3 ?
Mn3 Se4 Rb1 80.76(2) 3 3 ?
Er3 Se4 Rb1 80.76(2) 3 3 ?
Mn3 Se4 Rb1 134.078(14) 2 3 ?
Er3 Se4 Rb1 134.078(14) 2 3 ?
Rb1 Se4 Rb1 74.02(4) 2 3 ?
Mn3 Se4 Rb1 80.76(2) . . ?
Er3 Se4 Rb1 80.76(2) . . ?
Mn3 Se4 Rb1 134.079(14) 3 . ?
Er3 Se4 Rb1 134.079(14) 3 . ?
Mn3 Se4 Rb1 134.078(14) 2 . ?
Er3 Se4 Rb1 134.078(14) 2 . ?
Rb1 Se4 Rb1 74.02(4) 2 . ?
Rb1 Se4 Rb1 74.02(4) 3 . ?
Mn1 Se5 Mn1 89.96(3) 15_554 26_455 ?
Er1 Se5 Er1 89.96(3) 15_554 26_455 ?
Er1 Se5 Er3 92.181(11) 15_554 . ?
Er1 Se5 Er3 177.80(3) 26_455 . ?
Mn1 Se5 Mn3 92.181(11) 15_554 . ?
Mn1 Se5 Mn3 177.80(3) 26_455 . ?
Mn1 Se5 Mn3 177.80(3) 15_554 2 ?
Mn1 Se5 Mn3 92.177(11) 26_455 2 ?
Mn3 Se5 Mn3 85.67(3) . 2 ?
Er1 Se5 Er3 177.80(3) 15_554 2 ?
Er1 Se5 Er3 92.177(11) 26_455 2 ?
Er3 Se5 Er3 85.67(3) . 2 ?
Mn1 Se5 Er5 89.72(2) 15_554 . ?
Er1 Se5 Er5 89.72(2) 15_554 . ?
Mn1 Se5 Er5 89.72(2) 26_455 . ?
Er1 Se5 Er5 89.72(2) 26_455 . ?
Er3 Se5 Er5 90.80(2) . . ?
Mn3 Se5 Er5 90.80(2) . . ?
Mn3 Se5 Er5 90.80(2) 2 . ?
Er3 Se5 Er5 90.80(2) 2 . ?
Mn1 Se6 Mn1 90.53(3) . 33_545 ?
Er1 Se6 Er1 90.53(3) . 33_545 ?
Mn1 Se6 Mn3 93.51(3) . 25 ?
Mn1 Se6 Mn3 93.51(3) 33_545 25 ?
Er1 Se6 Er3 93.51(3) . 25 ?
Er1 Se6 Er3 93.51(3) 33_545 25 ?
Mn1 Se6 Mn2 175.33(4) . 25 ?
Mn1 Se6 Mn2 89.930(14) 33_545 25 ?
Mn3 Se6 Mn2 91.10(2) 25 25 ?
Er1 Se6 Er2 175.33(4) . 25 ?
Er1 Se6 Er2 89.930(14) 33_545 25 ?
Er3 Se6 Er2 91.10(2) 25 25 ?
Mn1 Se6 Mn2 89.930(14) . . ?
Mn1 Se6 Mn2 175.33(4) 33_545 . ?
Mn3 Se6 Mn2 91.10(2) 25 . ?
Mn2 Se6 Mn2 89.23(3) 25 . ?
Er1 Se6 Er2 89.930(14) . . ?
Er1 Se6 Er2 175.33(4) 33_545 . ?
Er3 Se6 Er2 91.10(2) 25 . ?
Er2 Se6 Er2 89.23(3) 25 . ?
Cl1 Rb1 Se1 128.91(3) . . ?
Cl1 Rb1 Se1 128.91(3) . 24 ?
Se1 Rb1 Se1 67.30(3) . 24 ?
Cl1 Rb1 Se3 128.69(3) . 17 ?
Se1 Rb1 Se3 66.58(2) . 17 ?
Se1 Rb1 Se3 102.40(4) 24 17 ?
Cl1 Rb1 Se3 128.68(3) . 33_545 ?
Se1 Rb1 Se3 102.40(4) . 33_545 ?
Se1 Rb1 Se3 66.58(2) 24 33_545 ?
Se3 Rb1 Se3 67.07(3) 17 33_545 ?
Cl1 Rb1 Se2 81.20(2) . 3 ?
Se1 Rb1 Se2 129.98(4) . 3 ?
Se1 Rb1 Se2 63.082(17) 24 3 ?
Se3 Rb1 Se2 130.00(3) 17 3 ?
Se3 Rb1 Se2 63.318(14) 33_545 3 ?
Cl1 Rb1 Se2 81.20(2) . . ?
Se1 Rb1 Se2 63.083(17) . . ?
Se1 Rb1 Se2 129.98(4) 24 . ?
Se3 Rb1 Se2 63.319(14) 17 . ?
Se3 Rb1 Se2 130.00(3) 33_545 . ?
Se2 Rb1 Se2 162.39(4) 3 . ?
Cl1 Rb1 Se4 81.57(3) . . ?
Se1 Rb1 Se4 63.37(3) . . ?
Se1 Rb1 Se4 63.37(3) 24 . ?
Se3 Rb1 Se4 129.58(3) 17 . ?
Se3 Rb1 Se4 129.58(3) 33_545 . ?
Se2 Rb1 Se4 88.59(2) 3 . ?
Se2 Rb1 Se4 88.59(2) . . ?
Cl1 Rb1 Se2 80.45(3) . 20_556 ?
Se1 Rb1 Se2 130.01(3) . 20_556 ?
Se1 Rb1 Se2 130.01(3) 24 20_556 ?
Se3 Rb1 Se2 63.88(3) 17 20_556 ?
Se3 Rb1 Se2 63.89(3) 33_545 20_556 ?
Se2 Rb1 Se2 88.67(2) 3 20_556 ?
Se2 Rb1 Se2 88.67(2) . 20_556 ?
Se4 Rb1 Se2 162.02(4) . 20_556 ?
Cl1 Rb1 Er3 118.73(4) . . ?
Se1 Rb1 Er3 38.653(17) . . ?
Se1 Rb1 Er3 38.653(17) 24 . ?
Se3 Rb1 Er3 100.55(3) 17 . ?
Se3 Rb1 Er3 100.55(3) 33_545 . ?
Se2 Rb1 Er3 94.11(2) 3 . ?
Se2 Rb1 Er3 94.11(2) . . ?
Se4 Rb1 Er3 37.16(2) . . ?
Se2 Rb1 Er3 160.82(4) 20_556 . ?
Cl1 Rb1 Er5 118.07(4) . 8 ?
Se1 Rb1 Er5 100.74(3) . 8 ?
Se1 Rb1 Er5 100.74(3) 24 8 ?
Se3 Rb1 Er5 38.669(17) 17 8 ?
Se3 Rb1 Er5 38.672(17) 33_545 8 ?
Se2 Rb1 Er5 94.24(2) 3 8 ?
Se2 Rb1 Er5 94.24(2) . 8 ?
Se4 Rb1 Er5 160.36(4) . 8 ?
Se2 Rb1 Er5 37.619(19) 20_556 8 ?
Er3 Rb1 Er5 123.20(3) . 8 ?
Cl1 Rb1 Er4 118.630(15) . . ?
Se1 Rb1 Er4 38.086(12) . . ?
Se1 Rb1 Er4 100.70(3) 24 . ?
Se3 Rb1 Er4 38.314(12) 17 . ?
Se3 Rb1 Er4 100.67(3) 33_545 . ?
Se2 Rb1 Er4 160.17(3) 3 . ?
Se2 Rb1 Er4 37.432(12) . . ?
Se4 Rb1 Er4 94.05(2) . . ?
Se2 Rb1 Er4 94.53(2) 20_556 . ?
Er3 Rb1 Er4 76.708(18) . . ?
Er5 Rb1 Er4 76.943(18) 8 . ?
Rb1 Cl1 Rb1 90.48(3) . 21_556 ?
Rb1 Cl1 Rb1 89.52(3) . 3 ?
Rb1 Cl1 Rb1 180.00(4) 21_556 3 ?
Rb1 Cl1 Rb1 89.52(3) . 2 ?
Rb1 Cl1 Rb1 90.48(3) 21_556 2 ?
Rb1 Cl1 Rb1 89.52(3) 3 2 ?
Rb1 Cl1 Rb1 90.48(3) . 20_556 ?
Rb1 Cl1 Rb1 89.52(3) 21_556 20_556 ?
Rb1 Cl1 Rb1 90.48(3) 3 20_556 ?
Rb1 Cl1 Rb1 180.00(4) 2 20_556 ?
Rb1 Cl1 Rb1 180.0 . 19_556 ?
Rb1 Cl1 Rb1 89.52(3) 21_556 19_556 ?
Rb1 Cl1 Rb1 90.48(3) 3 19_556 ?
Rb1 Cl1 Rb1 90.48(3) 2 19_556 ?
Rb1 Cl1 Rb1 89.52(3) 20_556 19_556 ?

_refine_diff_density_max         4.908
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.446


####################################################################### 
# 
# 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_[Rb6Cl][Ho23Mn7Se44]
_database_code_depnum_ccdc_archive 'CCDC 2031862'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-06 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            'Cl Ho23 Mn7 Rb6 Se44'
_chemical_formula_weight         8200.48

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   20.0423(4)
_cell_length_b                   20.0423(4)
_cell_length_c                   19.6668(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6841.6(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5943
_cell_measurement_theta_min      3.1306
_cell_measurement_theta_max      27.4565

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.971
_exptl_crystal_F_000             10353
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    41.383
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14572
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1449
_reflns_number_gt                1301
_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)+(0.0411P)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_number_reflns         1449
_refine_ls_number_parameters     78
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ho1 Ho 0.46676(4) 0.3333 0.3333 0.0115(2) Uani 0.43859(18) 2 d S T P A 1
Mn1 Mn 0.46676(4) 0.3333 0.3333 0.0115(2) Uani 0.56141(18) 2 d S T P A 2
Ho2 Ho 0.3333 0.26658(3) 0.1667 0.01097(18) Uani 0.69982(18) 2 d S T P A 1
Mn2 Mn 0.3333 0.26658(3) 0.1667 0.01097(18) Uani 0.30018(18) 2 d S T P A 2
Ho3 Ho 0.12990(3) 0.06495(2) 0.17196(3) 0.01082(18) Uani 0.69492(18) 2 d S T P
A 1
Mn3 Mn 0.12990(3) 0.06495(2) 0.17196(3) 0.01082(18) Uani 0.30508(18) 2 d S T P
A 2
Ho4 Ho 0.26437(2) 0.3333 0.3333 0.00871(16) Uani 1 2 d S T P A .
Ho5 Ho 0.13672(2) 0.27344(3) 0.16624(2) 0.00980(16) Uani 1 2 d S T P A .
Se1 Se 0.20175(4) 0.20232(4) 0.24731(4) 0.0124(2) Uani 1 1 d . . . . .
Se2 Se 0.13180(3) 0.26361(6) 0.41613(4) 0.0118(3) Uani 1 2 d S T P . .
Se3 Se 0.40028(4) 0.39692(4) 0.25272(3) 0.0119(2) Uani 1 1 d . . . . .
Se4 Se 0.0000 0.0000 0.25137(9) 0.0165(4) Uani 1 6 d S T P . .
Se5 Se 0.06734(3) 0.13468(6) 0.08393(5) 0.0127(3) Uani 1 2 d S T P . .
Se6 Se 0.40704(6) 0.20352(3) 0.24778(4) 0.0123(3) Uani 1 2 d S T P . .
Rb1 Rb 0.16142(7) 0.08071(4) 0.39827(7) 0.0394(3) Uani 1 2 d S T P A .
Cl1 Cl 0.0000 0.0000 0.5000 0.0368(18) Uani 1 12 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
Ho1 Se3 2.7588(8) 17 ?
Ho1 Se3 2.7588(8) . ?
Ho1 Se6 2.8140(6) . ?
Ho1 Se6 2.8139(6) 32 ?
Ho1 Se5 2.8317(8) 8 ?
Ho1 Se5 2.8318(8) 27 ?
Mn1 Se3 2.7588(8) 17 ?
Mn1 Se3 2.7588(8) . ?
Mn1 Se6 2.8140(6) . ?
Mn1 Se6 2.8139(6) 32 ?
Mn1 Se5 2.8317(8) 8 ?
Mn1 Se5 2.8318(8) 27 ?
Ho2 Se1 2.7808(7) . ?
Ho2 Se1 2.7807(7) 12 ?
Ho2 Se3 2.8257(7) . ?
Ho2 Se3 2.8257(7) 12 ?
Ho2 Se6 2.8620(7) 25 ?
Ho2 Se6 2.8620(7) . ?
Mn2 Se1 2.7808(7) . ?
Mn2 Se1 2.7807(7) 12 ?
Mn2 Se3 2.8257(7) . ?
Mn2 Se3 2.8257(7) 12 ?
Mn2 Se6 2.8620(7) 25 ?
Mn2 Se6 2.8620(7) . ?
Ho3 Se4 2.7427(11) . ?
Ho3 Se1 2.8081(7) . ?
Ho3 Se1 2.8081(7) 24 ?
Ho3 Se6 2.8210(11) 25 ?
Ho3 Se5 2.8766(8) 3 ?
Ho3 Se5 2.8766(8) . ?
Ho3 Ho3 3.9051(10) 3 ?
Ho3 Ho3 3.9051(10) 2 ?
Ho3 Rb1 4.4843(15) . ?
Mn3 Se4 2.7427(11) . ?
Mn3 Se1 2.8081(7) . ?
Mn3 Se1 2.8081(7) 24 ?
Mn3 Se6 2.8210(11) 25 ?
Mn3 Se5 2.8766(8) 3 ?
Mn3 Se5 2.8766(8) . ?
Ho4 Se2 2.8195(7) 31 ?
Ho4 Se2 2.8196(7) . ?
Ho4 Se1 2.8349(7) . ?
Ho4 Se1 2.8348(7) 17 ?
Ho4 Se3 2.8436(7) . ?
Ho4 Se3 2.8436(7) 17 ?
Ho4 Ho4 3.9161(8) 31 ?
Ho4 Ho5 3.9641(4) . ?
Ho4 Ho5 3.9641(4) 31 ?
Ho4 Rb1 4.5909(6) 32 ?
Ho4 Rb1 4.5909(6) . ?
Ho5 Se2 2.7946(10) 31 ?
Ho5 Se3 2.8159(7) 12 ?
Ho5 Se3 2.8160(7) 26_455 ?
Ho5 Se1 2.8512(7) 23 ?
Ho5 Se1 2.8513(7) . ?
Ho5 Se5 2.9020(10) . ?
Ho5 Ho4 3.9640(4) 31 ?
Ho5 Rb1 4.4897(14) 15_554 ?
Se1 Rb1 3.6658(13) . ?
Se2 Ho5 2.7947(10) 31 ?
Se2 Ho4 2.8195(7) 31 ?
Se2 Rb1 4.0111(8) 2 ?
Se2 Rb1 4.0111(8) . ?
Se2 Rb1 4.0584(16) 21_556 ?
Se3 Ho5 2.8158(7) 27 ?
Se3 Rb1 3.6713(13) 32 ?
Se4 Mn3 2.7427(11) 3 ?
Se4 Ho3 2.7427(11) 3 ?
Se4 Mn3 2.7427(11) 2 ?
Se4 Ho3 2.7427(11) 2 ?
Se4 Rb1 4.0245(18) . ?
Se4 Rb1 4.0245(18) 2 ?
Se4 Rb1 4.0245(18) 3 ?
Se5 Mn1 2.8319(8) 26_455 ?
Se5 Ho1 2.8319(8) 26_455 ?
Se5 Mn1 2.8319(8) 15_554 ?
Se5 Ho1 2.8319(8) 15_554 ?
Se5 Mn3 2.8766(8) 2 ?
Se5 Ho3 2.8766(8) 2 ?
Se6 Mn1 2.8141(6) 33_545 ?
Se6 Ho1 2.8141(6) 33_545 ?
Se6 Mn3 2.8210(11) 25 ?
Se6 Ho3 2.8210(11) 25 ?
Se6 Mn2 2.8620(7) 25 ?
Se6 Ho2 2.8620(7) 25 ?
Rb1 Cl1 3.4429(12) . ?
Rb1 Se1 3.6659(13) 24 ?
Rb1 Se3 3.6715(13) 33_545 ?
Rb1 Se3 3.6714(13) 17 ?
Rb1 Se2 4.0111(8) 3 ?
Rb1 Se2 4.0584(16) 20_556 ?
Rb1 Ho5 4.4897(14) 8 ?
Cl1 Rb1 3.4429(12) 21_556 ?
Cl1 Rb1 3.4429(12) 3 ?
Cl1 Rb1 3.4429(12) 2 ?
Cl1 Rb1 3.4429(12) 20_556 ?
Cl1 Rb1 3.4429(12) 19_556 ?

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 Ho1 Se3 88.88(3) 17 . ?
Se3 Ho1 Se6 92.84(3) 17 . ?
Se3 Ho1 Se6 90.18(2) . . ?
Se3 Ho1 Se6 90.18(2) 17 32 ?
Se3 Ho1 Se6 92.84(3) . 32 ?
Se6 Ho1 Se6 175.76(4) . 32 ?
Se3 Ho1 Se5 89.98(2) 17 8 ?
Se3 Ho1 Se5 178.82(3) . 8 ?
Se6 Ho1 Se5 89.55(2) . 8 ?
Se6 Ho1 Se5 87.48(3) 32 8 ?
Se3 Ho1 Se5 178.82(3) 17 27 ?
Se3 Ho1 Se5 89.98(2) . 27 ?
Se6 Ho1 Se5 87.49(3) . 27 ?
Se6 Ho1 Se5 89.55(2) 32 27 ?
Se5 Ho1 Se5 91.16(4) 8 27 ?
Se3 Mn1 Se3 88.88(3) 17 . ?
Se3 Mn1 Se6 92.84(3) 17 . ?
Se3 Mn1 Se6 90.18(2) . . ?
Se3 Mn1 Se6 90.18(2) 17 32 ?
Se3 Mn1 Se6 92.84(3) . 32 ?
Se6 Mn1 Se6 175.76(4) . 32 ?
Se3 Mn1 Se5 89.98(2) 17 8 ?
Se3 Mn1 Se5 178.82(3) . 8 ?
Se6 Mn1 Se5 89.55(2) . 8 ?
Se6 Mn1 Se5 87.48(3) 32 8 ?
Se3 Mn1 Se5 178.82(3) 17 27 ?
Se3 Mn1 Se5 89.98(2) . 27 ?
Se6 Mn1 Se5 87.49(3) . 27 ?
Se6 Mn1 Se5 89.55(2) 32 27 ?
Se5 Mn1 Se5 91.16(4) 8 27 ?
Se1 Ho2 Se1 178.73(3) . 12 ?
Se1 Ho2 Se3 89.34(2) . . ?
Se1 Ho2 Se3 89.78(2) 12 . ?
Se1 Ho2 Se3 89.78(2) . 12 ?
Se1 Ho2 Se3 89.34(2) 12 12 ?
Se3 Ho2 Se3 93.19(3) . 12 ?
Se1 Ho2 Se6 87.62(3) . 25 ?
Se1 Ho2 Se6 93.27(3) 12 25 ?
Se3 Ho2 Se6 176.78(2) . 25 ?
Se3 Ho2 Se6 87.88(2) 12 25 ?
Se1 Ho2 Se6 93.27(3) . . ?
Se1 Ho2 Se6 87.62(3) 12 . ?
Se3 Ho2 Se6 87.88(2) . . ?
Se3 Ho2 Se6 176.78(2) 12 . ?
Se6 Ho2 Se6 91.20(3) 25 . ?
Se1 Mn2 Se1 178.73(3) . 12 ?
Se1 Mn2 Se3 89.34(2) . . ?
Se1 Mn2 Se3 89.78(2) 12 . ?
Se1 Mn2 Se3 89.78(2) . 12 ?
Se1 Mn2 Se3 89.34(2) 12 12 ?
Se3 Mn2 Se3 93.19(3) . 12 ?
Se1 Mn2 Se6 87.62(3) . 25 ?
Se1 Mn2 Se6 93.27(3) 12 25 ?
Se3 Mn2 Se6 176.78(2) . 25 ?
Se3 Mn2 Se6 87.88(2) 12 25 ?
Se1 Mn2 Se6 93.27(3) . . ?
Se1 Mn2 Se6 87.62(3) 12 . ?
Se3 Mn2 Se6 87.88(2) . . ?
Se3 Mn2 Se6 176.78(2) 12 . ?
Se6 Mn2 Se6 91.20(3) 25 . ?
Se4 Ho3 Se1 93.70(3) . . ?
Se4 Ho3 Se1 93.70(3) . 24 ?
Se1 Ho3 Se1 92.79(3) . 24 ?
Se4 Ho3 Se6 177.67(4) . 25 ?
Se1 Ho3 Se6 87.90(2) . 25 ?
Se1 Ho3 Se6 87.90(2) 24 25 ?
Se4 Ho3 Se5 91.86(3) . 3 ?
Se1 Ho3 Se5 174.17(3) . 3 ?
Se1 Ho3 Se5 88.61(2) 24 3 ?
Se6 Ho3 Se5 86.49(2) 25 3 ?
Se4 Ho3 Se5 91.86(3) . . ?
Se1 Ho3 Se5 88.61(2) . . ?
Se1 Ho3 Se5 174.17(3) 24 . ?
Se6 Ho3 Se5 86.49(2) 25 . ?
Se5 Ho3 Se5 89.46(4) 3 . ?
Se4 Ho3 Ho3 44.61(2) . 3 ?
Se1 Ho3 Ho3 138.301(17) . 3 ?
Se1 Ho3 Ho3 91.294(16) 24 3 ?
Se6 Ho3 Ho3 133.731(15) 25 3 ?
Se5 Ho3 Ho3 47.251(16) 3 3 ?
Se5 Ho3 Ho3 91.432(19) . 3 ?
Se4 Ho3 Ho3 44.61(2) . 2 ?
Se1 Ho3 Ho3 91.294(16) . 2 ?
Se1 Ho3 Ho3 138.302(17) 24 2 ?
Se6 Ho3 Ho3 133.729(15) 25 2 ?
Se5 Ho3 Ho3 91.431(19) 3 2 ?
Se5 Ho3 Ho3 47.252(16) . 2 ?
Ho3 Ho3 Ho3 60.0 3 2 ?
Se4 Ho3 Rb1 62.30(3) . . ?
Se1 Ho3 Rb1 54.692(18) . . ?
Se1 Ho3 Rb1 54.694(18) 24 . ?
Se6 Ho3 Rb1 120.03(3) 25 . ?
Se5 Ho3 Rb1 130.05(2) 3 . ?
Se5 Ho3 Rb1 130.05(2) . . ?
Ho3 Ho3 Rb1 96.067(15) 3 . ?
Ho3 Ho3 Rb1 96.067(15) 2 . ?
Se4 Mn3 Se1 93.70(3) . . ?
Se4 Mn3 Se1 93.70(3) . 24 ?
Se1 Mn3 Se1 92.79(3) . 24 ?
Se4 Mn3 Se6 177.67(4) . 25 ?
Se1 Mn3 Se6 87.90(2) . 25 ?
Se1 Mn3 Se6 87.90(2) 24 25 ?
Se4 Mn3 Se5 91.86(3) . 3 ?
Se1 Mn3 Se5 174.17(3) . 3 ?
Se1 Mn3 Se5 88.61(2) 24 3 ?
Se6 Mn3 Se5 86.49(2) 25 3 ?
Se4 Mn3 Se5 91.86(3) . . ?
Se1 Mn3 Se5 88.61(2) . . ?
Se1 Mn3 Se5 174.17(3) 24 . ?
Se6 Mn3 Se5 86.49(2) 25 . ?
Se5 Mn3 Se5 89.46(4) 3 . ?
Se2 Ho4 Se2 92.03(3) 31 . ?
Se2 Ho4 Se1 90.79(2) 31 . ?
Se2 Ho4 Se1 90.83(3) . . ?
Se2 Ho4 Se1 90.83(3) 31 17 ?
Se2 Ho4 Se1 90.79(2) . 17 ?
Se1 Ho4 Se1 177.66(3) . 17 ?
Se2 Ho4 Se3 91.21(2) 31 . ?
Se2 Ho4 Se3 176.54(2) . . ?
Se1 Ho4 Se3 87.92(2) . . ?
Se1 Ho4 Se3 90.37(2) 17 . ?
Se2 Ho4 Se3 176.54(2) 31 17 ?
Se2 Ho4 Se3 91.21(2) . 17 ?
Se1 Ho4 Se3 90.365(19) . 17 ?
Se1 Ho4 Se3 87.92(2) 17 17 ?
Se3 Ho4 Se3 85.58(3) . 17 ?
Se2 Ho4 Ho4 46.017(14) 31 31 ?
Se2 Ho4 Ho4 46.015(14) . 31 ?
Se1 Ho4 Ho4 91.168(15) . 31 ?
Se1 Ho4 Ho4 91.170(15) 17 31 ?
Se3 Ho4 Ho4 137.209(15) . 31 ?
Se3 Ho4 Ho4 137.210(15) 17 31 ?
Se2 Ho4 Ho5 44.83(2) 31 . ?
Se2 Ho4 Ho5 91.325(19) . . ?
Se1 Ho4 Ho5 45.971(15) . . ?
Se1 Ho4 Ho5 135.659(17) 17 . ?
Se3 Ho4 Ho5 90.122(14) . . ?
Se3 Ho4 Ho5 136.290(15) 17 . ?
Ho4 Ho4 Ho5 60.398(6) 31 . ?
Se2 Ho4 Ho5 91.328(19) 31 31 ?
Se2 Ho4 Ho5 44.83(2) . 31 ?
Se1 Ho4 Ho5 135.657(17) . 31 ?
Se1 Ho4 Ho5 45.970(15) 17 31 ?
Se3 Ho4 Ho5 136.291(15) . 31 ?
Se3 Ho4 Ho5 90.122(14) 17 31 ?
Ho4 Ho4 Ho5 60.400(6) 31 31 ?
Ho5 Ho4 Ho5 120.798(12) . 31 ?
Se2 Ho4 Rb1 60.02(2) 31 32 ?
Se2 Ho4 Rb1 129.90(3) . 32 ?
Se1 Ho4 Rb1 126.73(2) . 32 ?
Se1 Ho4 Rb1 52.97(2) 17 32 ?
Se3 Ho4 Rb1 53.08(2) . 32 ?
Se3 Ho4 Rb1 116.80(2) 17 32 ?
Ho4 Ho4 Rb1 95.857(15) 31 32 ?
Ho5 Ho4 Rb1 94.030(16) . 32 ?
Ho5 Ho4 Rb1 91.749(19) 31 32 ?
Se2 Ho4 Rb1 129.90(3) 31 . ?
Se2 Ho4 Rb1 60.02(2) . . ?
Se1 Ho4 Rb1 52.97(2) . . ?
Se1 Ho4 Rb1 126.73(2) 17 . ?
Se3 Ho4 Rb1 116.80(2) . . ?
Se3 Ho4 Rb1 53.08(2) 17 . ?
Ho4 Ho4 Rb1 95.855(15) 31 . ?
Ho5 Ho4 Rb1 91.748(19) . . ?
Ho5 Ho4 Rb1 94.030(16) 31 . ?
Rb1 Ho4 Rb1 168.29(3) 32 . ?
Se2 Ho5 Se3 94.25(2) 31 12 ?
Se2 Ho5 Se3 94.26(2) 31 26_455 ?
Se3 Ho5 Se3 92.39(3) 12 26_455 ?
Se2 Ho5 Se1 90.97(2) 31 23 ?
Se3 Ho5 Se1 174.61(3) 12 23 ?
Se3 Ho5 Se1 88.57(2) 26_455 23 ?
Se2 Ho5 Se1 90.96(2) 31 . ?
Se3 Ho5 Se1 88.57(2) 12 . ?
Se3 Ho5 Se1 174.61(3) 26_455 . ?
Se1 Ho5 Se1 89.99(3) 23 . ?
Se2 Ho5 Se5 177.52(3) 31 . ?
Se3 Ho5 Se5 87.46(2) 12 . ?
Se3 Ho5 Se5 87.46(2) 26_455 . ?
Se1 Ho5 Se5 87.28(2) 23 . ?
Se1 Ho5 Se5 87.28(2) . . ?
Se2 Ho5 Ho4 45.338(14) 31 . ?
Se3 Ho5 Ho4 92.745(15) 12 . ?
Se3 Ho5 Ho4 139.54(2) 26_455 . ?
Se1 Ho5 Ho4 89.958(17) 23 . ?
Se1 Ho5 Ho4 45.632(15) . . ?
Se5 Ho5 Ho4 132.852(16) . . ?
Se2 Ho5 Ho4 45.341(14) 31 31 ?
Se3 Ho5 Ho4 139.54(2) 12 31 ?
Se3 Ho5 Ho4 92.744(15) 26_455 31 ?
Se1 Ho5 Ho4 45.635(15) 23 31 ?
Se1 Ho5 Ho4 89.955(18) . 31 ?
Se5 Ho5 Ho4 132.853(16) . 31 ?
Ho4 Ho5 Ho4 59.202(12) . 31 ?
Se2 Ho5 Rb1 62.73(2) 31 15_554 ?
Se3 Ho5 Rb1 54.706(18) 12 15_554 ?
Se3 Ho5 Rb1 54.710(18) 26_455 15_554 ?
Se1 Ho5 Rb1 129.506(17) 23 15_554 ?
Se1 Ho5 Rb1 129.502(17) . 15_554 ?
Se5 Ho5 Rb1 119.75(3) . 15_554 ?
Ho4 Ho5 Rb1 97.635(16) . 15_554 ?
Ho4 Ho5 Rb1 97.637(16) 31 15_554 ?
Mn2 Se1 Mn3 93.20(2) . . ?
Ho2 Se1 Ho3 93.20(2) . . ?
Mn2 Se1 Ho4 91.91(2) . . ?
Ho2 Se1 Ho4 91.91(2) . . ?
Mn3 Se1 Ho4 174.62(3) . . ?
Ho3 Se1 Ho4 174.62(3) . . ?
Mn2 Se1 Ho5 90.82(2) . . ?
Ho2 Se1 Ho5 90.82(2) . . ?
Mn3 Se1 Ho5 93.24(2) . . ?
Ho3 Se1 Ho5 93.24(2) . . ?
Ho4 Se1 Ho5 88.40(2) . . ?
Mn2 Se1 Rb1 127.77(3) . . ?
Ho2 Se1 Rb1 127.77(3) . . ?
Mn3 Se1 Rb1 86.62(2) . . ?
Ho3 Se1 Rb1 86.62(2) . . ?
Ho4 Se1 Rb1 88.90(2) . . ?
Ho5 Se1 Rb1 141.38(3) . . ?
Ho5 Se2 Ho4 89.83(2) 31 31 ?
Ho5 Se2 Ho4 89.83(2) 31 . ?
Ho4 Se2 Ho4 87.97(3) 31 . ?
Ho5 Se2 Rb1 133.56(3) 31 2 ?
Ho4 Se2 Rb1 82.47(2) 31 2 ?
Ho4 Se2 Rb1 135.17(4) . 2 ?
Ho5 Se2 Rb1 133.56(3) 31 . ?
Ho4 Se2 Rb1 135.17(4) 31 . ?
Ho4 Se2 Rb1 82.47(2) . . ?
Rb1 Se2 Rb1 74.45(4) 2 . ?
Ho5 Se2 Rb1 79.53(3) 31 21_556 ?
Ho4 Se2 Rb1 134.993(15) 31 21_556 ?
Ho4 Se2 Rb1 134.991(15) . 21_556 ?
Rb1 Se2 Rb1 74.51(3) 2 21_556 ?
Rb1 Se2 Rb1 74.51(3) . 21_556 ?
Mn1 Se3 Ho5 92.92(2) . 27 ?
Ho1 Se3 Ho5 92.92(2) . 27 ?
Ho1 Se3 Ho2 91.88(2) . . ?
Ho5 Se3 Ho2 90.633(19) 27 . ?
Mn1 Se3 Mn2 91.88(2) . . ?
Ho5 Se3 Mn2 90.633(19) 27 . ?
Mn1 Se3 Ho4 92.77(2) . . ?
Ho1 Se3 Ho4 92.77(2) . . ?
Ho5 Se3 Ho4 174.09(3) 27 . ?
Ho2 Se3 Ho4 90.797(19) . . ?
Mn2 Se3 Ho4 90.797(19) . . ?
Mn1 Se3 Rb1 128.61(3) . 32 ?
Ho1 Se3 Rb1 128.61(3) . 32 ?
Ho5 Se3 Rb1 86.53(2) 27 32 ?
Ho2 Se3 Rb1 139.49(3) . 32 ?
Mn2 Se3 Rb1 139.49(3) . 32 ?
Ho4 Se3 Rb1 88.66(2) . 32 ?
Mn3 Se4 Mn3 90.78(4) 3 2 ?
Ho3 Se4 Ho3 90.78(4) 3 2 ?
Ho3 Se4 Ho3 90.78(4) 3 . ?
Ho3 Se4 Ho3 90.78(4) 2 . ?
Mn3 Se4 Mn3 90.78(4) 3 . ?
Mn3 Se4 Mn3 90.78(4) 2 . ?
Mn3 Se4 Rb1 134.021(15) 3 . ?
Ho3 Se4 Rb1 134.021(15) 3 . ?
Mn3 Se4 Rb1 134.021(15) 2 . ?
Ho3 Se4 Rb1 134.021(15) 2 . ?
Ho3 Se4 Rb1 80.59(2) . . ?
Mn3 Se4 Rb1 80.59(2) . . ?
Mn3 Se4 Rb1 134.021(15) 3 2 ?
Ho3 Se4 Rb1 134.021(15) 3 2 ?
Mn3 Se4 Rb1 80.59(2) 2 2 ?
Ho3 Se4 Rb1 80.59(2) 2 2 ?
Ho3 Se4 Rb1 134.021(15) . 2 ?
Mn3 Se4 Rb1 134.021(15) . 2 ?
Rb1 Se4 Rb1 74.16(4) . 2 ?
Mn3 Se4 Rb1 80.59(2) 3 3 ?
Ho3 Se4 Rb1 80.59(2) 3 3 ?
Mn3 Se4 Rb1 134.021(15) 2 3 ?
Ho3 Se4 Rb1 134.021(15) 2 3 ?
Ho3 Se4 Rb1 134.020(15) . 3 ?
Mn3 Se4 Rb1 134.020(15) . 3 ?
Rb1 Se4 Rb1 74.16(4) . 3 ?
Rb1 Se4 Rb1 74.16(4) 2 3 ?
Mn1 Se5 Mn1 90.05(3) 26_455 15_554 ?
Ho1 Se5 Ho1 90.05(3) 26_455 15_554 ?
Mn1 Se5 Mn3 92.224(11) 26_455 2 ?
Mn1 Se5 Mn3 177.69(3) 15_554 2 ?
Ho1 Se5 Ho3 92.224(11) 26_455 2 ?
Ho1 Se5 Ho3 177.69(3) 15_554 2 ?
Mn1 Se5 Mn3 177.69(3) 26_455 . ?
Mn1 Se5 Mn3 92.226(12) 15_554 . ?
Mn3 Se5 Mn3 85.49(3) 2 . ?
Ho1 Se5 Ho3 177.69(3) 26_455 . ?
Ho1 Se5 Ho3 92.226(12) 15_554 . ?
Ho3 Se5 Ho3 85.49(3) 2 . ?
Mn1 Se5 Ho5 89.62(3) 26_455 . ?
Ho1 Se5 Ho5 89.62(3) 26_455 . ?
Mn1 Se5 Ho5 89.62(3) 15_554 . ?
Ho1 Se5 Ho5 89.62(3) 15_554 . ?
Mn3 Se5 Ho5 90.77(2) 2 . ?
Ho3 Se5 Ho5 90.77(2) 2 . ?
Mn3 Se5 Ho5 90.77(2) . . ?
Ho3 Se5 Ho5 90.77(2) . . ?
Mn1 Se6 Mn1 90.78(3) . 33_545 ?
Ho1 Se6 Ho1 90.78(3) . 33_545 ?
Mn1 Se6 Mn3 93.79(3) . 25 ?
Mn1 Se6 Mn3 93.79(3) 33_545 25 ?
Ho1 Se6 Ho3 93.79(3) . 25 ?
Ho1 Se6 Ho3 93.79(3) 33_545 25 ?
Mn1 Se6 Mn2 174.88(4) . 25 ?
Mn1 Se6 Mn2 89.991(14) 33_545 25 ?
Mn3 Se6 Mn2 91.21(2) 25 25 ?
Ho1 Se6 Ho2 174.88(4) . 25 ?
Ho1 Se6 Ho2 89.991(14) 33_545 25 ?
Ho3 Se6 Ho2 91.21(2) 25 25 ?
Mn1 Se6 Mn2 89.991(14) . . ?
Mn1 Se6 Mn2 174.88(4) 33_545 . ?
Mn3 Se6 Mn2 91.20(2) 25 . ?
Mn2 Se6 Mn2 88.80(3) 25 . ?
Ho1 Se6 Ho2 89.991(14) . . ?
Ho1 Se6 Ho2 174.88(4) 33_545 . ?
Ho3 Se6 Ho2 91.20(2) 25 . ?
Ho2 Se6 Ho2 88.80(3) 25 . ?
Cl1 Rb1 Se1 128.76(3) . 24 ?
Cl1 Rb1 Se1 128.76(3) . . ?
Se1 Rb1 Se1 67.37(3) 24 . ?
Cl1 Rb1 Se3 128.72(3) . 33_545 ?
Se1 Rb1 Se3 66.59(2) 24 33_545 ?
Se1 Rb1 Se3 102.52(3) . 33_545 ?
Cl1 Rb1 Se3 128.72(3) . 17 ?
Se1 Rb1 Se3 102.52(3) 24 17 ?
Se1 Rb1 Se3 66.60(2) . 17 ?
Se3 Rb1 Se3 67.22(3) 33_545 17 ?
Cl1 Rb1 Se2 81.07(2) . 3 ?
Se1 Rb1 Se2 63.093(17) 24 3 ?
Se1 Rb1 Se2 130.04(3) . 3 ?
Se3 Rb1 Se2 63.384(14) 33_545 3 ?
Se3 Rb1 Se2 130.22(3) 17 3 ?
Cl1 Rb1 Se2 81.07(2) . . ?
Se1 Rb1 Se2 130.04(3) 24 . ?
Se1 Rb1 Se2 63.093(17) . . ?
Se3 Rb1 Se2 130.22(3) 33_545 . ?
Se3 Rb1 Se2 63.387(14) 17 . ?
Se2 Rb1 Se2 162.14(4) 3 . ?
Cl1 Rb1 Se4 81.41(3) . . ?
Se1 Rb1 Se4 63.36(3) 24 . ?
Se1 Rb1 Se4 63.36(3) . . ?
Se3 Rb1 Se4 129.58(3) 33_545 . ?
Se3 Rb1 Se4 129.58(3) 17 . ?
Se2 Rb1 Se4 88.49(2) 3 . ?
Se2 Rb1 Se4 88.49(2) . . ?
Cl1 Rb1 Se2 80.38(3) . 20_556 ?
Se1 Rb1 Se2 130.17(3) 24 20_556 ?
Se1 Rb1 Se2 130.17(3) . 20_556 ?
Se3 Rb1 Se2 64.05(2) 33_545 20_556 ?
Se3 Rb1 Se2 64.05(2) 17 20_556 ?
Se2 Rb1 Se2 88.70(2) 3 20_556 ?
Se2 Rb1 Se2 88.70(2) . 20_556 ?
Se4 Rb1 Se2 161.79(4) . 20_556 ?
Cl1 Rb1 Ho3 118.52(3) . . ?
Se1 Rb1 Ho3 38.691(17) 24 . ?
Se1 Rb1 Ho3 38.691(17) . . ?
Se3 Rb1 Ho3 100.63(3) 33_545 . ?
Se3 Rb1 Ho3 100.63(3) 17 . ?
Se2 Rb1 Ho3 94.09(2) 3 . ?
Se2 Rb1 Ho3 94.09(2) . . ?
Se4 Rb1 Ho3 37.11(2) . . ?
Se2 Rb1 Ho3 161.10(4) 20_556 . ?
Cl1 Rb1 Ho5 118.13(3) . 8 ?
Se1 Rb1 Ho5 100.85(3) 24 8 ?
Se1 Rb1 Ho5 100.85(3) . 8 ?
Se3 Rb1 Ho5 38.761(16) 33_545 8 ?
Se3 Rb1 Ho5 38.758(16) 17 8 ?
Se2 Rb1 Ho5 94.36(2) 3 8 ?
Se2 Rb1 Ho5 94.36(2) . 8 ?
Se4 Rb1 Ho5 160.47(4) . 8 ?
Se2 Rb1 Ho5 37.741(19) 20_556 8 ?
Ho3 Rb1 Ho5 123.35(3) . 8 ?
Cl1 Rb1 Ho4 118.580(14) . . ?
Se1 Rb1 Ho4 100.81(3) 24 . ?
Se1 Rb1 Ho4 38.126(12) . . ?
Se3 Rb1 Ho4 100.78(3) 33_545 . ?
Se3 Rb1 Ho4 38.259(12) 17 . ?
Se2 Rb1 Ho4 160.35(3) 3 . ?
Se2 Rb1 Ho4 37.509(12) . . ?
Se4 Rb1 Ho4 94.09(2) . . ?
Se2 Rb1 Ho4 94.59(2) 20_556 . ?
Ho3 Rb1 Ho4 76.786(17) . . ?
Ho5 Rb1 Ho4 76.976(17) 8 . ?
Rb1 Cl1 Rb1 90.38(3) . 21_556 ?
Rb1 Cl1 Rb1 89.62(3) . 3 ?
Rb1 Cl1 Rb1 180.00(3) 21_556 3 ?
Rb1 Cl1 Rb1 89.62(3) . 2 ?
Rb1 Cl1 Rb1 90.38(3) 21_556 2 ?
Rb1 Cl1 Rb1 89.62(3) 3 2 ?
Rb1 Cl1 Rb1 90.38(3) . 20_556 ?
Rb1 Cl1 Rb1 89.62(3) 21_556 20_556 ?
Rb1 Cl1 Rb1 90.38(3) 3 20_556 ?
Rb1 Cl1 Rb1 180.00(4) 2 20_556 ?
Rb1 Cl1 Rb1 180.0 . 19_556 ?
Rb1 Cl1 Rb1 89.62(3) 21_556 19_556 ?
Rb1 Cl1 Rb1 90.38(3) 3 19_556 ?
Rb1 Cl1 Rb1 90.38(3) 2 19_556 ?
Rb1 Cl1 Rb1 89.62(3) 20_556 19_556 ?

_refine_diff_density_max         4.602
_refine_diff_density_min         -4.009
_refine_diff_density_rms         0.443






####################################################################### 
# 
# 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_[Rb6Cl][Tm23Mn7Se44]
_database_code_depnum_ccdc_archive 'CCDC 2031860'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-11-06 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            'Cl Mn7 Rb6 Se44 Tm23'
_chemical_formula_weight         8292.48

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   19.9137(13)
_cell_length_b                   19.9137(13)
_cell_length_c                   19.547(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6712.9(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5293
_cell_measurement_theta_min      3.1264
_cell_measurement_theta_max      27.4487

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.154
_exptl_crystal_F_000             10491
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    44.644
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            14207
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1420
_reflns_number_gt                1292
_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)+(0.0576P)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_number_reflns         1420
_refine_ls_number_parameters     78
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Tm1 Tm 0.46665(5) 0.3333 0.3333 0.0120(3) Uani 0.43738(18) 2 d S T P A 1
Mn1 Mn 0.46665(5) 0.3333 0.3333 0.0120(3) Uani 0.56262(18) 2 d S T P A 2
Tm2 Tm 0.3333 0.26706(4) 0.1667 0.0118(2) Uani 0.72946(18) 2 d S T P A 1
Mn2 Mn 0.3333 0.26706(4) 0.1667 0.0118(2) Uani 0.27054(18) 2 d S T P A 2
Tm3 Tm 0.12987(4) 0.06493(2) 0.17181(4) 0.0112(3) Uani 0.66649(18) 2 d S T P A
1
Mn3 Mn 0.12987(4) 0.06493(2) 0.17181(4) 0.0112(3) Uani 0.33351(18) 2 d S T P A
2
Tm4 Tm 0.26417(3) 0.3333 0.3333 0.0112(2) Uani 1 2 d S T P A .
Tm5 Tm 0.13673(2) 0.27345(3) 0.16628(3) 0.0111(2) Uani 1 2 d S T P A .
Se1 Se 0.20160(5) 0.20252(5) 0.24730(6) 0.0132(3) Uani 1 1 d . . . . .
Se2 Se 0.13183(4) 0.26366(8) 0.41611(7) 0.0125(4) Uani 1 2 d S T P . .
Se3 Se 0.40018(5) 0.39734(5) 0.25274(5) 0.0124(3) Uani 1 1 d . . . . .
Se4 Se 0.0000 0.0000 0.25177(13) 0.0172(6) Uani 1 6 d S T P . .
Se5 Se 0.06759(4) 0.13518(8) 0.08417(7) 0.0140(4) Uani 1 2 d S T P . .
Se6 Se 0.40661(8) 0.20330(4) 0.24742(7) 0.0125(4) Uani 1 2 d S T P . .
Rb1 Rb 0.16126(10) 0.08063(5) 0.39824(9) 0.0374(4) Uani 1 2 d S T P A .
Cl1 Cl 0.0000 0.0000 0.5000 0.041(3) Uani 1 12 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
Tm1 Se3 2.7468(12) . ?
Tm1 Se3 2.7468(12) 17 ?
Tm1 Se6 2.8032(9) 32 ?
Tm1 Se6 2.8033(9) . ?
Tm1 Se5 2.8147(11) 27 ?
Tm1 Se5 2.8148(11) 8 ?
Mn1 Se3 2.7468(12) . ?
Mn1 Se3 2.7468(12) 17 ?
Mn1 Se6 2.8032(9) 32 ?
Mn1 Se6 2.8033(9) . ?
Mn1 Se5 2.8147(11) 27 ?
Mn1 Se5 2.8148(11) 8 ?
Tm2 Se1 2.7651(10) . ?
Tm2 Se1 2.7651(10) 12 ?
Tm2 Se3 2.8071(10) . ?
Tm2 Se3 2.8071(10) 12 ?
Tm2 Se6 2.8435(11) 25 ?
Tm2 Se6 2.8435(11) . ?
Mn2 Se1 2.7651(10) . ?
Mn2 Se1 2.7651(10) 12 ?
Mn2 Se3 2.8071(10) . ?
Mn2 Se3 2.8071(10) 12 ?
Mn2 Se6 2.8435(11) 25 ?
Mn2 Se6 2.8435(11) . ?
Tm3 Se4 2.7311(16) . ?
Tm3 Se1 2.7948(10) 24 ?
Tm3 Se1 2.7948(10) . ?
Tm3 Se6 2.8036(15) 25 ?
Tm3 Se5 2.8573(11) 3 ?
Tm3 Se5 2.8573(11) . ?
Tm3 Tm3 3.8791(13) 2 ?
Tm3 Tm3 3.8792(13) 3 ?
Tm3 Rb1 4.459(2) . ?
Mn3 Se4 2.7311(16) . ?
Mn3 Se1 2.7948(10) 24 ?
Mn3 Se1 2.7948(10) . ?
Mn3 Se6 2.8036(15) 25 ?
Mn3 Se5 2.8573(11) 3 ?
Mn3 Se5 2.8573(11) . ?
Tm4 Se2 2.7985(10) 31 ?
Tm4 Se2 2.7985(10) . ?
Tm4 Se1 2.8145(10) . ?
Tm4 Se1 2.8143(10) 17 ?
Tm4 Se3 2.8266(10) . ?
Tm4 Se3 2.8266(10) 17 ?
Tm4 Tm4 3.8831(12) 31 ?
Tm4 Tm5 3.9368(7) . ?
Tm4 Tm5 3.9366(7) 31 ?
Tm4 Rb1 4.5630(8) . ?
Tm4 Rb1 4.5630(8) 32 ?
Tm5 Se2 2.7758(14) 31 ?
Tm5 Se3 2.7996(10) 12 ?
Tm5 Se3 2.7997(10) 26_455 ?
Tm5 Se1 2.8279(10) . ?
Tm5 Se1 2.8278(10) 23 ?
Tm5 Se5 2.8745(14) . ?
Tm5 Tm4 3.9368(7) 31 ?
Tm5 Rb1 4.4641(19) 15_554 ?
Se1 Rb1 3.6459(18) . ?
Se2 Tm5 2.7757(14) 31 ?
Se2 Tm4 2.7985(10) 31 ?
Se2 Rb1 3.9858(11) 2 ?
Se2 Rb1 3.9858(11) . ?
Se2 Rb1 4.036(2) 21_556 ?
Se3 Tm5 2.7996(10) 27 ?
Se3 Rb1 3.6412(18) 32 ?
Se4 Mn3 2.7310(16) 3 ?
Se4 Tm3 2.7310(16) 3 ?
Se4 Mn3 2.7310(16) 2 ?
Se4 Tm3 2.7310(16) 2 ?
Se4 Rb1 3.991(3) 2 ?
Se4 Rb1 3.991(3) . ?
Se4 Rb1 3.991(3) 3 ?
Se5 Mn1 2.8148(11) 26_455 ?
Se5 Tm1 2.8148(11) 26_455 ?
Se5 Mn1 2.8149(11) 15_554 ?
Se5 Tm1 2.8149(11) 15_554 ?
Se5 Mn3 2.8573(11) 2 ?
Se5 Tm3 2.8573(11) 2 ?
Se6 Mn1 2.8034(9) 33_545 ?
Se6 Tm1 2.8034(9) 33_545 ?
Se6 Mn3 2.8035(15) 25 ?
Se6 Tm3 2.8035(15) 25 ?
Se6 Mn2 2.8435(11) 25 ?
Se6 Tm2 2.8435(11) 25 ?
Rb1 Cl1 3.4191(16) . ?
Rb1 Se3 3.6412(18) 17 ?
Rb1 Se3 3.6413(18) 33_545 ?
Rb1 Se1 3.6459(18) 24 ?
Rb1 Se2 3.9857(11) 3 ?
Rb1 Se2 4.036(2) 20_556 ?
Rb1 Tm5 4.4641(19) 8 ?
Cl1 Rb1 3.4190(16) 20_556 ?
Cl1 Rb1 3.4190(16) 2 ?
Cl1 Rb1 3.4191(16) 21_556 ?
Cl1 Rb1 3.4191(16) 3 ?
Cl1 Rb1 3.4191(16) 19_556 ?

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 Tm1 Se3 88.90(5) . 17 ?
Se3 Tm1 Se6 92.71(4) . 32 ?
Se3 Tm1 Se6 90.18(3) 17 32 ?
Se3 Tm1 Se6 90.18(3) . . ?
Se3 Tm1 Se6 92.71(4) 17 . ?
Se6 Tm1 Se6 175.95(6) 32 . ?
Se3 Tm1 Se5 89.80(3) . 27 ?
Se3 Tm1 Se5 178.68(4) 17 27 ?
Se6 Tm1 Se5 89.66(3) 32 27 ?
Se6 Tm1 Se5 87.51(4) . 27 ?
Se3 Tm1 Se5 178.68(4) . 8 ?
Se3 Tm1 Se5 89.80(3) 17 8 ?
Se6 Tm1 Se5 87.50(4) 32 8 ?
Se6 Tm1 Se5 89.67(3) . 8 ?
Se5 Tm1 Se5 91.50(6) 27 8 ?
Se3 Mn1 Se3 88.90(5) . 17 ?
Se3 Mn1 Se6 92.71(4) . 32 ?
Se3 Mn1 Se6 90.18(3) 17 32 ?
Se3 Mn1 Se6 90.18(3) . . ?
Se3 Mn1 Se6 92.71(4) 17 . ?
Se6 Mn1 Se6 175.95(6) 32 . ?
Se3 Mn1 Se5 89.80(3) . 27 ?
Se3 Mn1 Se5 178.68(4) 17 27 ?
Se6 Mn1 Se5 89.66(3) 32 27 ?
Se6 Mn1 Se5 87.51(4) . 27 ?
Se3 Mn1 Se5 178.68(4) . 8 ?
Se3 Mn1 Se5 89.80(3) 17 8 ?
Se6 Mn1 Se5 87.50(4) 32 8 ?
Se6 Mn1 Se5 89.67(3) . 8 ?
Se5 Mn1 Se5 91.50(6) 27 8 ?
Se1 Tm2 Se1 178.91(5) . 12 ?
Se1 Tm2 Se3 89.38(3) . . ?
Se1 Tm2 Se3 89.86(3) 12 . ?
Se1 Tm2 Se3 89.87(3) . 12 ?
Se1 Tm2 Se3 89.38(3) 12 12 ?
Se3 Tm2 Se3 93.20(5) . 12 ?
Se1 Tm2 Se6 87.59(4) . 25 ?
Se1 Tm2 Se6 93.18(4) 12 25 ?
Se3 Tm2 Se6 176.68(3) . 25 ?
Se3 Tm2 Se6 88.16(3) 12 25 ?
Se1 Tm2 Se6 93.18(4) . . ?
Se1 Tm2 Se6 87.59(4) 12 . ?
Se3 Tm2 Se6 88.16(3) . . ?
Se3 Tm2 Se6 176.68(3) 12 . ?
Se6 Tm2 Se6 90.65(4) 25 . ?
Se1 Mn2 Se1 178.91(5) . 12 ?
Se1 Mn2 Se3 89.38(3) . . ?
Se1 Mn2 Se3 89.86(3) 12 . ?
Se1 Mn2 Se3 89.87(3) . 12 ?
Se1 Mn2 Se3 89.38(3) 12 12 ?
Se3 Mn2 Se3 93.20(5) . 12 ?
Se1 Mn2 Se6 87.59(4) . 25 ?
Se1 Mn2 Se6 93.18(4) 12 25 ?
Se3 Mn2 Se6 176.68(3) . 25 ?
Se3 Mn2 Se6 88.16(3) 12 25 ?
Se1 Mn2 Se6 93.18(4) . . ?
Se1 Mn2 Se6 87.59(4) 12 . ?
Se3 Mn2 Se6 88.16(3) . . ?
Se3 Mn2 Se6 176.68(3) 12 . ?
Se6 Mn2 Se6 90.65(4) 25 . ?
Se4 Tm3 Se1 93.49(4) . 24 ?
Se4 Tm3 Se1 93.49(4) . . ?
Se1 Tm3 Se1 92.90(4) 24 . ?
Se4 Tm3 Se6 178.12(5) . 25 ?
Se1 Tm3 Se6 87.81(3) 24 25 ?
Se1 Tm3 Se6 87.80(3) . 25 ?
Se4 Tm3 Se5 92.00(4) . 3 ?
Se1 Tm3 Se5 88.33(4) 24 3 ?
Se1 Tm3 Se5 174.29(4) . 3 ?
Se6 Tm3 Se5 86.67(3) 25 3 ?
Se4 Tm3 Se5 92.00(4) . . ?
Se1 Tm3 Se5 174.29(4) 24 . ?
Se1 Tm3 Se5 88.33(4) . . ?
Se6 Tm3 Se5 86.67(3) 25 . ?
Se5 Tm3 Se5 89.92(6) 3 . ?
Se4 Tm3 Tm3 44.75(3) . 2 ?
Se1 Tm3 Tm3 138.22(2) 24 2 ?
Se1 Tm3 Tm3 91.20(2) . 2 ?
Se6 Tm3 Tm3 133.91(2) 25 2 ?
Se5 Tm3 Tm3 91.59(3) 3 2 ?
Se5 Tm3 Tm3 47.25(2) . 2 ?
Se4 Tm3 Tm3 44.75(3) . 3 ?
Se1 Tm3 Tm3 91.20(2) 24 3 ?
Se1 Tm3 Tm3 138.22(2) . 3 ?
Se6 Tm3 Tm3 133.91(2) 25 3 ?
Se5 Tm3 Tm3 47.25(2) 3 3 ?
Se5 Tm3 Tm3 91.59(3) . 3 ?
Tm3 Tm3 Tm3 60.0 2 3 ?
Se4 Tm3 Rb1 62.06(5) . . ?
Se1 Tm3 Rb1 54.70(3) 24 . ?
Se1 Tm3 Rb1 54.70(3) . . ?
Se6 Tm3 Rb1 119.82(4) 25 . ?
Se5 Tm3 Rb1 129.85(3) 3 . ?
Se5 Tm3 Rb1 129.85(3) . . ?
Tm3 Tm3 Rb1 96.03(2) 2 . ?
Tm3 Tm3 Rb1 96.03(2) 3 . ?
Se4 Mn3 Se1 93.49(4) . 24 ?
Se4 Mn3 Se1 93.49(4) . . ?
Se1 Mn3 Se1 92.90(4) 24 . ?
Se4 Mn3 Se6 178.12(5) . 25 ?
Se1 Mn3 Se6 87.81(3) 24 25 ?
Se1 Mn3 Se6 87.80(3) . 25 ?
Se4 Mn3 Se5 92.00(4) . 3 ?
Se1 Mn3 Se5 88.33(4) 24 3 ?
Se1 Mn3 Se5 174.29(4) . 3 ?
Se6 Mn3 Se5 86.67(3) 25 3 ?
Se4 Mn3 Se5 92.00(4) . . ?
Se1 Mn3 Se5 174.29(4) 24 . ?
Se1 Mn3 Se5 88.33(4) . . ?
Se6 Mn3 Se5 86.67(3) 25 . ?
Se5 Mn3 Se5 89.92(6) 3 . ?
Se2 Tm4 Se2 92.14(4) 31 . ?
Se2 Tm4 Se1 90.72(4) 31 . ?
Se2 Tm4 Se1 90.88(3) . . ?
Se2 Tm4 Se1 90.88(3) 31 17 ?
Se2 Tm4 Se1 90.72(4) . 17 ?
Se1 Tm4 Se1 177.70(4) . 17 ?
Se2 Tm4 Se3 91.06(3) 31 . ?
Se2 Tm4 Se3 176.63(3) . . ?
Se1 Tm4 Se3 88.01(3) . . ?
Se1 Tm4 Se3 90.30(3) 17 . ?
Se2 Tm4 Se3 176.63(3) 31 17 ?
Se2 Tm4 Se3 91.06(3) . 17 ?
Se1 Tm4 Se3 90.30(3) . 17 ?
Se1 Tm4 Se3 88.01(3) 17 17 ?
Se3 Tm4 Se3 85.77(4) . 17 ?
Se2 Tm4 Tm4 46.07(2) 31 31 ?
Se2 Tm4 Tm4 46.07(2) . 31 ?
Se1 Tm4 Tm4 91.15(2) . 31 ?
Se1 Tm4 Tm4 91.15(2) 17 31 ?
Se3 Tm4 Tm4 137.12(2) . 31 ?
Se3 Tm4 Tm4 137.12(2) 17 31 ?
Se2 Tm4 Tm5 44.84(3) 31 . ?
Se2 Tm4 Tm5 91.42(3) . . ?
Se1 Tm4 Tm5 45.89(2) . . ?
Se1 Tm4 Tm5 135.71(2) 17 . ?
Se3 Tm4 Tm5 90.09(2) . . ?
Se3 Tm4 Tm5 136.15(2) 17 . ?
Tm4 Tm4 Tm5 60.449(9) 31 . ?
Se2 Tm4 Tm5 91.42(3) 31 31 ?
Se2 Tm4 Tm5 44.84(3) . 31 ?
Se1 Tm4 Tm5 135.71(2) . 31 ?
Se1 Tm4 Tm5 45.90(2) 17 31 ?
Se3 Tm4 Tm5 136.15(2) . 31 ?
Se3 Tm4 Tm5 90.09(2) 17 31 ?
Tm4 Tm4 Tm5 60.451(9) 31 31 ?
Tm5 Tm4 Tm5 120.900(18) . 31 ?
Se2 Tm4 Rb1 129.93(4) 31 . ?
Se2 Tm4 Rb1 60.01(3) . . ?
Se1 Tm4 Rb1 53.02(3) . . ?
Se1 Tm4 Rb1 126.68(3) 17 . ?
Se3 Tm4 Rb1 116.94(3) . . ?
Se3 Tm4 Rb1 52.92(3) 17 . ?
Tm4 Tm4 Rb1 95.87(2) 31 . ?
Tm5 Tm4 Rb1 91.75(3) . . ?
Tm5 Tm4 Rb1 94.03(2) 31 . ?
Se2 Tm4 Rb1 60.01(3) 31 32 ?
Se2 Tm4 Rb1 129.93(4) . 32 ?
Se1 Tm4 Rb1 126.68(3) . 32 ?
Se1 Tm4 Rb1 53.02(3) 17 32 ?
Se3 Tm4 Rb1 52.92(3) . 32 ?
Se3 Tm4 Rb1 116.94(3) 17 32 ?
Tm4 Tm4 Rb1 95.87(2) 31 32 ?
Tm5 Tm4 Rb1 94.03(2) . 32 ?
Tm5 Tm4 Rb1 91.75(3) 31 32 ?
Rb1 Tm4 Rb1 168.26(4) . 32 ?
Se2 Tm5 Se3 94.14(3) 31 12 ?
Se2 Tm5 Se3 94.14(3) 31 26_455 ?
Se3 Tm5 Se3 92.13(4) 12 26_455 ?
Se2 Tm5 Se1 90.91(3) 31 . ?
Se3 Tm5 Se1 88.75(3) 12 . ?
Se3 Tm5 Se1 174.80(4) 26_455 . ?
Se2 Tm5 Se1 90.91(3) 31 23 ?
Se3 Tm5 Se1 174.80(4) 12 23 ?
Se3 Tm5 Se1 88.75(3) 26_455 23 ?
Se1 Tm5 Se1 89.92(4) . 23 ?
Se2 Tm5 Se5 177.54(4) 31 . ?
Se3 Tm5 Se5 87.56(3) 12 . ?
Se3 Tm5 Se5 87.56(3) 26_455 . ?
Se1 Tm5 Se5 87.35(3) . . ?
Se1 Tm5 Se5 87.35(3) 23 . ?
Se2 Tm5 Tm4 45.30(2) 31 . ?
Se3 Tm5 Tm4 92.80(2) 12 . ?
Se3 Tm5 Tm4 139.39(3) 26_455 . ?
Se1 Tm5 Tm4 45.61(2) . . ?
Se1 Tm5 Tm4 89.86(3) 23 . ?
Se5 Tm5 Tm4 132.90(2) . . ?
Se2 Tm5 Tm4 45.31(2) 31 31 ?
Se3 Tm5 Tm4 139.39(3) 12 31 ?
Se3 Tm5 Tm4 92.80(2) 26_455 31 ?
Se1 Tm5 Tm4 89.86(3) . 31 ?
Se1 Tm5 Tm4 45.61(2) 23 31 ?
Se5 Tm5 Tm4 132.90(2) . 31 ?
Tm4 Tm5 Tm4 59.100(18) . 31 ?
Se2 Tm5 Rb1 62.75(4) 31 15_554 ?
Se3 Tm5 Rb1 54.52(2) 12 15_554 ?
Se3 Tm5 Rb1 54.52(2) 26_455 15_554 ?
Se1 Tm5 Rb1 129.51(2) . 15_554 ?
Se1 Tm5 Rb1 129.51(2) 23 15_554 ?
Se5 Tm5 Rb1 119.70(4) . 15_554 ?
Tm4 Tm5 Rb1 97.65(2) . 15_554 ?
Tm4 Tm5 Rb1 97.65(2) 31 15_554 ?
Mn2 Se1 Mn3 93.20(3) . . ?
Tm2 Se1 Tm3 93.20(3) . . ?
Mn2 Se1 Tm4 91.85(3) . . ?
Tm2 Se1 Tm4 91.85(3) . . ?
Mn3 Se1 Tm4 174.63(4) . . ?
Tm3 Se1 Tm4 174.63(4) . . ?
Mn2 Se1 Tm5 90.73(3) . . ?
Tm2 Se1 Tm5 90.73(3) . . ?
Mn3 Se1 Tm5 93.26(3) . . ?
Tm3 Se1 Tm5 93.26(3) . . ?
Tm4 Se1 Tm5 88.49(3) . . ?
Mn2 Se1 Rb1 127.79(4) . . ?
Tm2 Se1 Rb1 127.79(4) . . ?
Mn3 Se1 Rb1 86.57(3) . . ?
Tm3 Se1 Rb1 86.57(3) . . ?
Tm4 Se1 Rb1 88.90(4) . . ?
Tm5 Se1 Rb1 141.45(4) . . ?
Tm5 Se2 Tm4 89.86(3) 31 31 ?
Tm5 Se2 Tm4 89.86(3) 31 . ?
Tm4 Se2 Tm4 87.86(4) 31 . ?
Tm5 Se2 Rb1 133.59(4) 31 2 ?
Tm4 Se2 Rb1 82.54(3) 31 2 ?
Tm4 Se2 Rb1 135.12(5) . 2 ?
Tm5 Se2 Rb1 133.58(4) 31 . ?
Tm4 Se2 Rb1 135.12(5) 31 . ?
Tm4 Se2 Rb1 82.54(3) . . ?
Rb1 Se2 Rb1 74.35(6) 2 . ?
Tm5 Se2 Rb1 79.55(4) 31 21_556 ?
Tm4 Se2 Rb1 135.05(2) 31 21_556 ?
Tm4 Se2 Rb1 135.06(2) . 21_556 ?
Rb1 Se2 Rb1 74.47(4) 2 21_556 ?
Rb1 Se2 Rb1 74.47(4) . 21_556 ?
Mn1 Se3 Tm5 92.80(3) . 27 ?
Tm1 Se3 Tm5 92.80(3) . 27 ?
Tm1 Se3 Tm2 91.76(3) . . ?
Tm5 Se3 Tm2 90.46(3) 27 . ?
Mn1 Se3 Mn2 91.76(3) . . ?
Tm5 Se3 Mn2 90.46(3) 27 . ?
Mn1 Se3 Tm4 92.67(3) . . ?
Tm1 Se3 Tm4 92.67(3) . . ?
Tm5 Se3 Tm4 174.37(4) 27 . ?
Tm2 Se3 Tm4 90.72(3) . . ?
Mn2 Se3 Tm4 90.72(3) . . ?
Mn1 Se3 Rb1 128.71(4) . 32 ?
Tm1 Se3 Rb1 128.71(4) . 32 ?
Tm5 Se3 Rb1 86.72(3) 27 32 ?
Tm2 Se3 Rb1 139.50(4) . 32 ?
Mn2 Se3 Rb1 139.50(4) . 32 ?
Tm4 Se3 Rb1 88.81(3) . 32 ?
Mn3 Se4 Mn3 90.50(6) 3 2 ?
Tm3 Se4 Tm3 90.50(6) 3 2 ?
Tm3 Se4 Tm3 90.50(6) 3 . ?
Tm3 Se4 Tm3 90.50(6) 2 . ?
Mn3 Se4 Mn3 90.50(6) 3 . ?
Mn3 Se4 Mn3 90.50(6) 2 . ?
Mn3 Se4 Rb1 134.12(2) 3 2 ?
Tm3 Se4 Rb1 134.12(2) 3 2 ?
Mn3 Se4 Rb1 80.74(3) 2 2 ?
Tm3 Se4 Rb1 80.74(3) 2 2 ?
Tm3 Se4 Rb1 134.12(2) . 2 ?
Mn3 Se4 Rb1 134.12(2) . 2 ?
Mn3 Se4 Rb1 134.12(2) 3 . ?
Tm3 Se4 Rb1 134.12(2) 3 . ?
Mn3 Se4 Rb1 134.12(2) 2 . ?
Tm3 Se4 Rb1 134.12(2) 2 . ?
Tm3 Se4 Rb1 80.74(3) . . ?
Mn3 Se4 Rb1 80.74(3) . . ?
Rb1 Se4 Rb1 74.23(6) 2 . ?
Mn3 Se4 Rb1 80.74(3) 3 3 ?
Tm3 Se4 Rb1 80.74(3) 3 3 ?
Mn3 Se4 Rb1 134.12(2) 2 3 ?
Tm3 Se4 Rb1 134.12(2) 2 3 ?
Tm3 Se4 Rb1 134.12(2) . 3 ?
Mn3 Se4 Rb1 134.12(2) . 3 ?
Rb1 Se4 Rb1 74.23(6) 2 3 ?
Rb1 Se4 Rb1 74.23(6) . 3 ?
Mn1 Se5 Mn1 90.07(4) 26_455 15_554 ?
Tm1 Se5 Tm1 90.07(4) 26_455 15_554 ?
Mn1 Se5 Mn3 92.209(16) 26_455 2 ?
Mn1 Se5 Mn3 177.59(4) 15_554 2 ?
Tm1 Se5 Tm3 92.209(16) 26_455 2 ?
Tm1 Se5 Tm3 177.59(4) 15_554 2 ?
Mn1 Se5 Mn3 177.59(4) 26_455 . ?
Mn1 Se5 Mn3 92.210(16) 15_554 . ?
Mn3 Se5 Mn3 85.50(5) 2 . ?
Tm1 Se5 Tm3 177.59(4) 26_455 . ?
Tm1 Se5 Tm3 92.210(16) 15_554 . ?
Tm3 Se5 Tm3 85.50(5) 2 . ?
Mn1 Se5 Tm5 89.82(4) 26_455 . ?
Tm1 Se5 Tm5 89.82(4) 26_455 . ?
Mn1 Se5 Tm5 89.82(4) 15_554 . ?
Tm1 Se5 Tm5 89.82(4) 15_554 . ?
Mn3 Se5 Tm5 90.97(3) 2 . ?
Tm3 Se5 Tm5 90.97(3) 2 . ?
Mn3 Se5 Tm5 90.97(3) . . ?
Tm3 Se5 Tm5 90.97(3) . . ?
Mn1 Se6 Mn1 90.54(5) . 33_545 ?
Tm1 Se6 Tm1 90.54(5) . 33_545 ?
Mn1 Se6 Mn3 93.61(4) . 25 ?
Mn1 Se6 Mn3 93.60(4) 33_545 25 ?
Tm1 Se6 Tm3 93.61(4) . 25 ?
Tm1 Se6 Tm3 93.60(4) 33_545 25 ?
Mn1 Se6 Mn2 175.00(6) . 25 ?
Mn1 Se6 Mn2 89.84(2) 33_545 25 ?
Mn3 Se6 Mn2 91.35(4) 25 25 ?
Tm1 Se6 Tm2 175.00(6) . 25 ?
Tm1 Se6 Tm2 89.84(2) 33_545 25 ?
Tm3 Se6 Tm2 91.35(4) 25 25 ?
Mn1 Se6 Mn2 89.839(19) . . ?
Mn1 Se6 Mn2 175.00(6) 33_545 . ?
Mn3 Se6 Mn2 91.35(4) 25 . ?
Mn2 Se6 Mn2 89.35(4) 25 . ?
Tm1 Se6 Tm2 89.839(19) . . ?
Tm1 Se6 Tm2 175.00(6) 33_545 . ?
Tm3 Se6 Tm2 91.35(4) 25 . ?
Tm2 Se6 Tm2 89.35(4) 25 . ?
Cl1 Rb1 Se3 128.67(4) . 17 ?
Cl1 Rb1 Se3 128.67(4) . 33_545 ?
Se3 Rb1 Se3 67.24(4) 17 33_545 ?
Cl1 Rb1 Se1 128.75(4) . 24 ?
Se3 Rb1 Se1 102.57(5) 17 24 ?
Se3 Rb1 Se1 66.57(3) 33_545 24 ?
Cl1 Rb1 Se1 128.76(4) . . ?
Se3 Rb1 Se1 66.57(3) 17 . ?
Se3 Rb1 Se1 102.57(5) 33_545 . ?
Se1 Rb1 Se1 67.50(4) 24 . ?
Cl1 Rb1 Se2 81.11(3) . 3 ?
Se3 Rb1 Se2 130.18(5) 17 3 ?
Se3 Rb1 Se2 63.32(2) 33_545 3 ?
Se1 Rb1 Se2 63.02(3) 24 3 ?
Se1 Rb1 Se2 130.10(5) . 3 ?
Cl1 Rb1 Se2 81.11(3) . . ?
Se3 Rb1 Se2 63.33(2) 17 . ?
Se3 Rb1 Se2 130.18(5) 33_545 . ?
Se1 Rb1 Se2 130.10(5) 24 . ?
Se1 Rb1 Se2 63.02(3) . . ?
Se2 Rb1 Se2 162.22(6) 3 . ?
Cl1 Rb1 Se4 81.41(5) . . ?
Se3 Rb1 Se4 129.61(4) 17 . ?
Se3 Rb1 Se4 129.61(4) 33_545 . ?
Se1 Rb1 Se4 63.41(4) 24 . ?
Se1 Rb1 Se4 63.41(4) . . ?
Se2 Rb1 Se4 88.52(3) 3 . ?
Se2 Rb1 Se4 88.52(3) . . ?
Cl1 Rb1 Se2 80.38(4) . 20_556 ?
Se3 Rb1 Se2 64.01(3) 17 20_556 ?
Se3 Rb1 Se2 64.01(3) 33_545 20_556 ?
Se1 Rb1 Se2 130.10(4) 24 20_556 ?
Se1 Rb1 Se2 130.10(4) . 20_556 ?
Se2 Rb1 Se2 88.68(3) 3 20_556 ?
Se2 Rb1 Se2 88.68(3) . 20_556 ?
Se4 Rb1 Se2 161.78(6) . 20_556 ?
Cl1 Rb1 Tm3 118.60(5) . . ?
Se3 Rb1 Tm3 100.61(4) 17 . ?
Se3 Rb1 Tm3 100.61(4) 33_545 . ?
Se1 Rb1 Tm3 38.73(2) 24 . ?
Se1 Rb1 Tm3 38.73(2) . . ?
Se2 Rb1 Tm3 94.10(3) 3 . ?
Se2 Rb1 Tm3 94.10(3) . . ?
Se4 Rb1 Tm3 37.19(3) . . ?
Se2 Rb1 Tm3 161.02(5) 20_556 . ?
Cl1 Rb1 Tm5 118.07(5) . 8 ?
Se3 Rb1 Tm5 38.76(2) 17 8 ?
Se3 Rb1 Tm5 38.77(2) 33_545 8 ?
Se1 Rb1 Tm5 100.85(4) 24 8 ?
Se1 Rb1 Tm5 100.85(4) . 8 ?
Se2 Rb1 Tm5 94.31(3) 3 8 ?
Se2 Rb1 Tm5 94.31(3) . 8 ?
Se4 Rb1 Tm5 160.52(5) . 8 ?
Se2 Rb1 Tm5 37.70(3) 20_556 8 ?
Tm3 Rb1 Tm5 123.33(4) . 8 ?
Cl1 Rb1 Tm4 118.563(19) . . ?
Se3 Rb1 Tm4 38.268(17) 17 . ?
Se3 Rb1 Tm4 100.81(4) 33_545 . ?
Se1 Rb1 Tm4 100.88(4) 24 . ?
Se1 Rb1 Tm4 38.075(17) . . ?
Se2 Rb1 Tm4 160.33(4) 3 . ?
Se2 Rb1 Tm4 37.454(17) . . ?
Se4 Rb1 Tm4 94.10(3) . . ?
Se2 Rb1 Tm4 94.58(3) 20_556 . ?
Tm3 Rb1 Tm4 76.77(2) . . ?
Tm5 Rb1 Tm4 76.99(2) 8 . ?
Rb1 Cl1 Rb1 180.00(5) 20_556 2 ?
Rb1 Cl1 Rb1 90.44(5) 20_556 . ?
Rb1 Cl1 Rb1 89.56(5) 2 . ?
Rb1 Cl1 Rb1 89.56(5) 20_556 21_556 ?
Rb1 Cl1 Rb1 90.44(5) 2 21_556 ?
Rb1 Cl1 Rb1 90.44(5) . 21_556 ?
Rb1 Cl1 Rb1 90.44(5) 20_556 3 ?
Rb1 Cl1 Rb1 89.56(5) 2 3 ?
Rb1 Cl1 Rb1 89.56(5) . 3 ?
Rb1 Cl1 Rb1 180.00(5) 21_556 3 ?
Rb1 Cl1 Rb1 89.56(5) 20_556 19_556 ?
Rb1 Cl1 Rb1 90.44(5) 2 19_556 ?
Rb1 Cl1 Rb1 180.0 . 19_556 ?
Rb1 Cl1 Rb1 89.56(5) 21_556 19_556 ?
Rb1 Cl1 Rb1 90.44(5) 3 19_556 ?

_refine_diff_density_max         4.650
_refine_diff_density_min         -5.306
_refine_diff_density_rms         0.477


