# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_CsEr9Mn4Se18
_database_code_depnum_ccdc_archive 'CCDC 1044644'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Er9 Mn4 Se18'
_chemical_formula_sum            'Cs Er9 Mn4 Se18'
_chemical_formula_weight         3279.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.441(4)
_cell_length_b                   17.441(4)
_cell_length_c                   9.785(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2577.8(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2662
_cell_measurement_theta_min      2.3355
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4137
_exptl_absorpt_coefficient_mu    43.215
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5347
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         24.99
_reflns_number_total             974
_reflns_number_gt                942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         974
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0331
_refine_ls_wR_factor_gt          0.0328
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.04237(19) Uani 1 6 d S . .
Er1 Er 0.056944(11) 0.425792(11) 0.002002(15) 0.00900(8) Uani 0.8436(2) 1 d P .
1
Mn1 Mn 0.056944(11) 0.425792(11) 0.002002(15) 0.00900(8) Uani 0.16 1 d P . 2
Er2 Er 0.156057(14) 0.261450(14) 0.00081(2) 0.01084(9) Uani 0.4897(2) 1 d P . 1
Mn2 Mn 0.156057(14) 0.261450(14) 0.00081(2) 0.01084(9) Uani 0.51 1 d P . 2
Er3 Er 0.0000 0.0000 0.0000 0.00995(10) Uani 1 6 d S . .
Se1 Se 0.01537(2) 0.14024(2) 0.16184(3) 0.01096(11) Uani 1 1 d . . .
Se2 Se 0.17362(2) 0.39873(2) 0.16484(3) 0.01102(10) Uani 1 1 d . . .
Se3 Se 0.28403(2) 0.24875(2) 0.16475(3) 0.00888(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Se1 4.0433(10) 11_556 ?
Cs1 Se1 4.0433(10) 2 ?
Cs1 Se1 4.0433(10) 3 ?
Cs1 Se1 4.0433(10) . ?
Cs1 Se1 4.0433(10) 10_556 ?
Cs1 Se1 4.0433(10) 12_556 ?
Cs1 Se2 4.0719(10) 17_445 ?
Cs1 Se2 4.0719(10) 5 ?
Cs1 Se2 4.0719(10) 16 ?
Cs1 Se2 4.0719(10) 4_445 ?
Cs1 Se2 4.0720(10) 18_545 ?
Cs1 Se2 4.0720(10) 6_455 ?
Er1 Se2 2.7727(6) 14_455 ?
Er1 Se1 2.7946(7) 8_554 ?
Er1 Se2 2.8042(6) . ?
Er1 Se3 2.8257(7) 12 ?
Er1 Se2 2.8282(7) 8_554 ?
Er1 Se3 2.8661(7) 14_455 ?
Er1 Cs1 4.8200(11) 7_554 ?
Er2 Se1 2.7616(7) 11 ?
Er2 Se2 2.7693(7) . ?
Er2 Se1 2.7903(7) . ?
Er2 Se3 2.8366(7) 12 ?
Er2 Se3 2.8459(7) . ?
Er2 Se3 2.8484(7) 9_554 ?
Er3 Se1 2.8120(6) 3 ?
Er3 Se1 2.8120(6) 10 ?
Er3 Se1 2.8120(6) . ?
Er3 Se1 2.8120(6) 11 ?
Er3 Se1 2.8120(6) 2 ?
Er3 Se1 2.8120(6) 12 ?
Se1 Mn2 2.7616(7) 12 ?
Se1 Er2 2.7616(7) 12 ?
Se1 Mn1 2.7946(7) 6_455 ?
Se1 Er1 2.7946(7) 6_455 ?
Se2 Mn1 2.7726(6) 15 ?
Se2 Er1 2.7726(6) 15 ?
Se2 Mn1 2.8283(7) 6_455 ?
Se2 Er1 2.8283(7) 6_455 ?
Se2 Cs1 4.0719(10) 7_554 ?
Se3 Mn1 2.8257(7) 11 ?
Se3 Er1 2.8257(7) 11 ?
Se3 Mn2 2.8366(7) 11 ?
Se3 Er2 2.8366(7) 11 ?
Se3 Mn2 2.8484(7) 5 ?
Se3 Er2 2.8484(7) 5 ?
Se3 Mn1 2.8662(7) 15 ?
Se3 Er1 2.8662(7) 15 ?

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
Se1 Cs1 Se1 180.0 11_556 2 ?
Se1 Cs1 Se1 120.30(2) 11_556 3 ?
Se1 Cs1 Se1 59.70(2) 2 3 ?
Se1 Cs1 Se1 120.30(2) 11_556 . ?
Se1 Cs1 Se1 59.70(2) 2 . ?
Se1 Cs1 Se1 59.70(2) 3 . ?
Se1 Cs1 Se1 59.70(2) 11_556 10_556 ?
Se1 Cs1 Se1 120.30(2) 2 10_556 ?
Se1 Cs1 Se1 120.30(2) 3 10_556 ?
Se1 Cs1 Se1 180.000(8) . 10_556 ?
Se1 Cs1 Se1 59.70(2) 11_556 12_556 ?
Se1 Cs1 Se1 120.30(2) 2 12_556 ?
Se1 Cs1 Se1 180.000(10) 3 12_556 ?
Se1 Cs1 Se1 120.30(2) . 12_556 ?
Se1 Cs1 Se1 59.70(2) 10_556 12_556 ?
Se1 Cs1 Se2 119.412(11) 11_556 17_445 ?
Se1 Cs1 Se2 60.588(11) 2 17_445 ?
Se1 Cs1 Se2 120.282(11) 3 17_445 ?
Se1 Cs1 Se2 89.863(6) . 17_445 ?
Se1 Cs1 Se2 90.137(6) 10_556 17_445 ?
Se1 Cs1 Se2 59.718(11) 12_556 17_445 ?
Se1 Cs1 Se2 60.588(11) 11_556 5 ?
Se1 Cs1 Se2 119.412(11) 2 5 ?
Se1 Cs1 Se2 59.718(11) 3 5 ?
Se1 Cs1 Se2 90.137(6) . 5 ?
Se1 Cs1 Se2 89.863(6) 10_556 5 ?
Se1 Cs1 Se2 120.282(11) 12_556 5 ?
Se2 Cs1 Se2 180.0 17_445 5 ?
Se1 Cs1 Se2 59.717(11) 11_556 16 ?
Se1 Cs1 Se2 120.283(11) 2 16 ?
Se1 Cs1 Se2 89.862(6) 3 16 ?
Se1 Cs1 Se2 60.589(11) . 16 ?
Se1 Cs1 Se2 119.411(11) 10_556 16 ?
Se1 Cs1 Se2 90.138(6) 12_556 16 ?
Se2 Cs1 Se2 120.0 17_445 16 ?
Se2 Cs1 Se2 60.0 5 16 ?
Se1 Cs1 Se2 120.283(11) 11_556 4_445 ?
Se1 Cs1 Se2 59.717(11) 2 4_445 ?
Se1 Cs1 Se2 90.138(6) 3 4_445 ?
Se1 Cs1 Se2 119.411(11) . 4_445 ?
Se1 Cs1 Se2 60.589(11) 10_556 4_445 ?
Se1 Cs1 Se2 89.862(6) 12_556 4_445 ?
Se2 Cs1 Se2 60.0 17_445 4_445 ?
Se2 Cs1 Se2 120.0 5 4_445 ?
Se2 Cs1 Se2 180.0 16 4_445 ?
Se1 Cs1 Se2 90.137(6) 11_556 18_545 ?
Se1 Cs1 Se2 89.863(6) 2 18_545 ?
Se1 Cs1 Se2 60.588(11) 3 18_545 ?
Se1 Cs1 Se2 120.282(11) . 18_545 ?
Se1 Cs1 Se2 59.718(11) 10_556 18_545 ?
Se1 Cs1 Se2 119.412(11) 12_556 18_545 ?
Se2 Cs1 Se2 120.0 17_445 18_545 ?
Se2 Cs1 Se2 60.0 5 18_545 ?
Se2 Cs1 Se2 120.0 16 18_545 ?
Se2 Cs1 Se2 60.0 4_445 18_545 ?
Se1 Cs1 Se2 89.863(6) 11_556 6_455 ?
Se1 Cs1 Se2 90.137(6) 2 6_455 ?
Se1 Cs1 Se2 119.412(11) 3 6_455 ?
Se1 Cs1 Se2 59.718(11) . 6_455 ?
Se1 Cs1 Se2 120.282(11) 10_556 6_455 ?
Se1 Cs1 Se2 60.588(11) 12_556 6_455 ?
Se2 Cs1 Se2 60.0 17_445 6_455 ?
Se2 Cs1 Se2 120.0 5 6_455 ?
Se2 Cs1 Se2 60.0 16 6_455 ?
Se2 Cs1 Se2 120.0 4_445 6_455 ?
Se2 Cs1 Se2 180.0 18_545 6_455 ?
Se2 Er1 Se1 94.671(19) 14_455 8_554 ?
Se2 Er1 Se2 93.80(2) 14_455 . ?
Se1 Er1 Se2 92.381(19) 8_554 . ?
Se2 Er1 Se3 175.962(11) 14_455 12 ?
Se1 Er1 Se3 88.632(19) 8_554 12 ?
Se2 Er1 Se3 88.373(19) . 12 ?
Se2 Er1 Se2 89.62(2) 14_455 8_554 ?
Se1 Er1 Se2 88.89(2) 8_554 8_554 ?
Se2 Er1 Se2 176.239(10) . 8_554 ?
Se3 Er1 Se2 88.117(19) 12 8_554 ?
Se2 Er1 Se3 88.870(19) 14_455 14_455 ?
Se1 Er1 Se3 176.434(11) 8_554 14_455 ?
Se2 Er1 Se3 87.793(18) . 14_455 ?
Se3 Er1 Se3 87.813(17) 12 14_455 ?
Se2 Er1 Se3 90.723(19) 8_554 14_455 ?
Se2 Er1 Cs1 57.558(8) 14_455 7_554 ?
Se1 Er1 Cs1 56.95(2) 8_554 7_554 ?
Se2 Er1 Cs1 57.523(8) . 7_554 ?
Se3 Er1 Cs1 126.412(8) 12 7_554 ?
Se2 Er1 Cs1 125.934(9) 8_554 7_554 ?
Se3 Er1 Cs1 125.79(2) 14_455 7_554 ?
Se1 Er2 Se2 179.403(13) 11 . ?
Se1 Er2 Se1 90.07(2) 11 . ?
Se2 Er2 Se1 90.171(19) . . ?
Se1 Er2 Se3 91.71(2) 11 12 ?
Se2 Er2 Se3 88.84(2) . 12 ?
Se1 Er2 Se3 89.710(19) . 12 ?
Se1 Er2 Se3 90.095(19) 11 . ?
Se2 Er2 Se3 89.347(19) . . ?
Se1 Er2 Se3 92.84(2) . . ?
Se3 Er2 Se3 176.876(15) 12 . ?
Se1 Er2 Se3 88.824(19) 11 9_554 ?
Se2 Er2 Se3 90.940(19) . 9_554 ?
Se1 Er2 Se3 178.741(13) . 9_554 ?
Se3 Er2 Se3 89.721(19) 12 9_554 ?
Se3 Er2 Se3 87.76(2) . 9_554 ?
Se1 Er3 Se1 88.610(18) 3 10 ?
Se1 Er3 Se1 91.390(18) 3 . ?
Se1 Er3 Se1 180.000(16) 10 . ?
Se1 Er3 Se1 88.610(18) 3 11 ?
Se1 Er3 Se1 91.390(18) 10 11 ?
Se1 Er3 Se1 88.610(18) . 11 ?
Se1 Er3 Se1 91.390(18) 3 2 ?
Se1 Er3 Se1 88.610(18) 10 2 ?
Se1 Er3 Se1 91.390(18) . 2 ?
Se1 Er3 Se1 180.000(17) 11 2 ?
Se1 Er3 Se1 180.000(11) 3 12 ?
Se1 Er3 Se1 91.390(18) 10 12 ?
Se1 Er3 Se1 88.610(18) . 12 ?
Se1 Er3 Se1 91.390(18) 11 12 ?
Se1 Er3 Se1 88.610(18) 2 12 ?
Mn2 Se1 Er2 0.000(8) 12 12 ?
Mn2 Se1 Er2 91.410(19) 12 . ?
Er2 Se1 Er2 91.410(19) 12 . ?
Mn2 Se1 Mn1 92.49(2) 12 6_455 ?
Er2 Se1 Mn1 92.49(2) 12 6_455 ?
Er2 Se1 Mn1 90.57(2) . 6_455 ?
Mn2 Se1 Er1 92.49(2) 12 6_455 ?
Er2 Se1 Er1 92.49(2) 12 6_455 ?
Er2 Se1 Er1 90.57(2) . 6_455 ?
Mn1 Se1 Er1 0.000(8) 6_455 6_455 ?
Mn2 Se1 Er3 90.949(19) 12 . ?
Er2 Se1 Er3 90.949(19) 12 . ?
Er2 Se1 Er3 90.358(19) . . ?
Mn1 Se1 Er3 176.419(13) 6_455 . ?
Er1 Se1 Er3 176.419(13) 6_455 . ?
Mn2 Se1 Cs1 135.145(14) 12 . ?
Er2 Se1 Cs1 135.145(14) 12 . ?
Er2 Se1 Cs1 133.445(14) . . ?
Mn1 Se1 Cs1 87.65(2) 6_455 . ?
Er1 Se1 Cs1 87.65(2) 6_455 . ?
Er3 Se1 Cs1 89.20(2) . . ?
Er2 Se2 Mn1 92.649(19) . 15 ?
Er2 Se2 Er1 92.649(19) . 15 ?
Mn1 Se2 Er1 0.000(9) 15 15 ?
Er2 Se2 Er1 92.31(2) . . ?
Mn1 Se2 Er1 174.176(15) 15 . ?
Er1 Se2 Er1 174.176(15) 15 . ?
Er2 Se2 Mn1 90.30(2) . 6_455 ?
Mn1 Se2 Mn1 90.38(2) 15 6_455 ?
Er1 Se2 Mn1 90.38(2) 15 6_455 ?
Er1 Se2 Mn1 92.644(19) . 6_455 ?
Er2 Se2 Er1 90.30(2) . 6_455 ?
Mn1 Se2 Er1 90.38(2) 15 6_455 ?
Er1 Se2 Er1 90.38(2) 15 6_455 ?
Er1 Se2 Er1 92.644(19) . 6_455 ?
Mn1 Se2 Er1 0.000(12) 6_455 6_455 ?
Er2 Se2 Cs1 135.338(13) . 7_554 ?
Mn1 Se2 Cs1 87.369(8) 15 7_554 ?
Er1 Se2 Cs1 87.369(8) 15 7_554 ?
Er1 Se2 Cs1 86.958(8) . 7_554 ?
Mn1 Se2 Cs1 134.356(14) 6_455 7_554 ?
Er1 Se2 Cs1 134.356(14) 6_455 7_554 ?
Mn1 Se3 Er1 0.000(8) 11 11 ?
Mn1 Se3 Mn2 90.460(19) 11 11 ?
Er1 Se3 Mn2 90.460(19) 11 11 ?
Mn1 Se3 Er2 90.460(19) 11 11 ?
Er1 Se3 Er2 90.460(19) 11 11 ?
Mn2 Se3 Er2 0.000(9) 11 11 ?
Mn1 Se3 Er2 92.66(2) 11 . ?
Er1 Se3 Er2 92.66(2) 11 . ?
Mn2 Se3 Er2 88.742(19) 11 . ?
Er2 Se3 Er2 88.742(19) 11 . ?
Mn1 Se3 Mn2 90.028(19) 11 5 ?
Er1 Se3 Mn2 90.028(19) 11 5 ?
Mn2 Se3 Mn2 90.281(19) 11 5 ?
Er2 Se3 Mn2 90.281(19) 11 5 ?
Er2 Se3 Mn2 177.147(14) . 5 ?
Mn1 Se3 Er2 90.028(19) 11 5 ?
Er1 Se3 Er2 90.028(19) 11 5 ?
Mn2 Se3 Er2 90.281(19) 11 5 ?
Er2 Se3 Er2 90.281(19) 11 5 ?
Er2 Se3 Er2 177.147(14) . 5 ?
Mn2 Se3 Er2 0.000(11) 5 5 ?
Mn1 Se3 Mn1 91.400(18) 11 15 ?
Er1 Se3 Mn1 91.400(18) 11 15 ?
Mn2 Se3 Mn1 177.237(14) 11 15 ?
Er2 Se3 Mn1 177.237(14) 11 15 ?
Er2 Se3 Mn1 89.130(19) . 15 ?
Mn2 Se3 Mn1 91.76(2) 5 15 ?
Er2 Se3 Mn1 91.76(2) 5 15 ?
Mn1 Se3 Er1 91.400(18) 11 15 ?
Er1 Se3 Er1 91.400(18) 11 15 ?
Mn2 Se3 Er1 177.237(14) 11 15 ?
Er2 Se3 Er1 177.237(14) 11 15 ?
Er2 Se3 Er1 89.130(19) . 15 ?
Mn2 Se3 Er1 91.76(2) 5 15 ?
Er2 Se3 Er1 91.76(2) 5 15 ?
Mn1 Se3 Er1 0.000(8) 15 15 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.250
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.305



####################################################################### 
# 
# 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_CsHo9Mn4Se18
_database_code_depnum_ccdc_archive 'CCDC 1044645'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Ho9 Mn4 Se18'
_chemical_formula_sum            'Cs Ho9 Mn4 Se18'
_chemical_formula_weight         3258.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.4867(8)
_cell_length_b                   17.4867(8)
_cell_length_c                   9.7996(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2595.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2655
_cell_measurement_theta_min      3.4000
_cell_measurement_theta_max      27.4526

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4110
_exptl_absorpt_coefficient_mu    41.679
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6750
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1326
_reflns_number_gt                1266
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00069(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1326
_refine_ls_number_parameters     53
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.0437(3) Uani 1 6 d S . .
Ho1 Ho 0.240854(16) 0.276355(16) 0.33554(2) 0.00861(12) Uani 0.8395(2) 1 d P .
1
Mn1 Mn 0.240854(16) 0.276355(16) 0.33554(2) 0.00861(12) Uani 0.16 1 d P . 2
Ho2 Ho 0.40509(2) 0.17719(2) 0.33403(3) 0.01066(13) Uani 0.4938(2) 1 d P . 1
Mn2 Mn 0.40509(2) 0.17719(2) 0.33403(3) 0.01066(13) Uani 0.51 1 d P . 2
Ho3 Ho 0.0000 0.0000 0.0000 0.00895(14) Uani 1 6 d S . .
Se1 Se 0.26808(3) 0.15976(3) 0.49798(4) 0.01015(15) Uani 1 1 d . . .
Se2 Se 0.12506(3) 0.14042(3) 0.16153(4) 0.01003(15) Uani 1 1 d . . .
Se3 Se 0.38269(3) 0.29806(3) 0.16872(4) 0.00791(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ho1 Se1 2.7782(5) 12_556 ?
Ho1 Se2 2.8009(5) . ?
Ho1 Se1 2.8087(5) . ?
Ho1 Se3 2.8331(5) . ?
Ho1 Se1 2.8358(5) 9_554 ?
Ho1 Se3 2.8728(5) 5 ?
Ho1 Ho2 3.9786(4) 9_554 ?
Ho2 Se2 2.7650(6) 13 ?
Ho2 Se1 2.7720(6) . ?
Ho2 Se2 2.7961(6) 5 ?
Ho2 Se3 2.8413(5) . ?
Ho2 Se3 2.8516(5) 18_545 ?
Ho2 Se3 2.8538(5) 13 ?
Ho2 Ho1 3.9787(4) 5 ?
Ho3 Se2 2.8192(5) . ?
Ho3 Se2 2.8192(5) 10 ?
Ho3 Se2 2.8192(5) 12 ?
Ho3 Se2 2.8192(5) 11 ?
Ho3 Se2 2.8192(5) 2 ?
Ho3 Se2 2.8192(5) 3 ?
Se1 Mn1 2.7782(5) 11_556 ?
Se1 Ho1 2.7782(5) 11_556 ?
Se1 Mn1 2.8358(5) 5 ?
Se1 Ho1 2.8358(5) 5 ?
Se2 Mn2 2.7650(6) 13 ?
Se2 Ho2 2.7650(6) 13 ?
Se2 Mn2 2.7960(6) 9_554 ?
Se2 Ho2 2.7960(6) 9_554 ?
Se3 Mn2 2.8515(5) 17 ?
Se3 Ho2 2.8515(5) 17 ?
Se3 Mn2 2.8538(5) 13 ?
Se3 Ho2 2.8538(5) 13 ?
Se3 Ho1 2.8728(5) 9_554 ?
Se3 Mn1 2.8728(5) 9_554 ?

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
Se2 Cs1 Se2 59.763(11) 12_556 11_556 ?
Se2 Cs1 Se2 120.237(11) 12_556 2 ?
Se2 Cs1 Se2 180.0 11_556 2 ?
Se2 Cs1 Se2 180.0 12_556 3 ?
Se2 Cs1 Se2 120.237(11) 11_556 3 ?
Se2 Cs1 Se2 59.763(11) 2 3 ?
Se2 Cs1 Se2 59.763(11) 12_556 10_556 ?
Se2 Cs1 Se2 59.763(11) 11_556 10_556 ?
Se2 Cs1 Se2 120.237(11) 2 10_556 ?
Se2 Cs1 Se2 120.237(11) 3 10_556 ?
Se2 Cs1 Se2 120.237(11) 12_556 . ?
Se2 Cs1 Se2 120.237(11) 11_556 . ?
Se2 Cs1 Se2 59.763(11) 2 . ?
Se2 Cs1 Se2 59.763(11) 3 . ?
Se2 Cs1 Se2 180.0 10_556 . ?
Se2 Cs1 Se1 89.882(9) 12_556 . ?
Se2 Cs1 Se1 60.580(9) 11_556 . ?
Se2 Cs1 Se1 119.420(9) 2 . ?
Se2 Cs1 Se1 90.118(9) 3 . ?
Se2 Cs1 Se1 120.341(9) 10_556 . ?
Se2 Cs1 Se1 59.659(9) . . ?
Se2 Cs1 Se1 90.118(9) 12_556 10_556 ?
Se2 Cs1 Se1 119.420(9) 11_556 10_556 ?
Se2 Cs1 Se1 60.580(9) 2 10_556 ?
Se2 Cs1 Se1 89.882(9) 3 10_556 ?
Se2 Cs1 Se1 59.659(9) 10_556 10_556 ?
Se2 Cs1 Se1 120.341(9) . 10_556 ?
Se1 Cs1 Se1 180.0 . 10_556 ?
Se2 Cs1 Se1 59.659(9) 12_556 12_556 ?
Se2 Cs1 Se1 90.118(9) 11_556 12_556 ?
Se2 Cs1 Se1 89.882(9) 2 12_556 ?
Se2 Cs1 Se1 120.341(9) 3 12_556 ?
Se2 Cs1 Se1 119.420(9) 10_556 12_556 ?
Se2 Cs1 Se1 60.580(9) . 12_556 ?
Se1 Cs1 Se1 60.0 . 12_556 ?
Se1 Cs1 Se1 120.0 10_556 12_556 ?
Se2 Cs1 Se1 120.341(9) 12_556 3 ?
Se2 Cs1 Se1 89.882(9) 11_556 3 ?
Se2 Cs1 Se1 90.118(9) 2 3 ?
Se2 Cs1 Se1 59.659(9) 3 3 ?
Se2 Cs1 Se1 60.580(9) 10_556 3 ?
Se2 Cs1 Se1 119.420(9) . 3 ?
Se1 Cs1 Se1 120.0 . 3 ?
Se1 Cs1 Se1 60.0 10_556 3 ?
Se1 Cs1 Se1 180.0 12_556 3 ?
Se2 Cs1 Se1 60.580(9) 12_556 2 ?
Se2 Cs1 Se1 120.341(9) 11_556 2 ?
Se2 Cs1 Se1 59.659(9) 2 2 ?
Se2 Cs1 Se1 119.420(9) 3 2 ?
Se2 Cs1 Se1 89.882(9) 10_556 2 ?
Se2 Cs1 Se1 90.118(9) . 2 ?
Se1 Cs1 Se1 120.0 . 2 ?
Se1 Cs1 Se1 60.0 10_556 2 ?
Se1 Cs1 Se1 60.0 12_556 2 ?
Se1 Cs1 Se1 120.0 3 2 ?
Se2 Cs1 Se1 119.420(9) 12_556 11_556 ?
Se2 Cs1 Se1 59.659(9) 11_556 11_556 ?
Se2 Cs1 Se1 120.341(9) 2 11_556 ?
Se2 Cs1 Se1 60.580(9) 3 11_556 ?
Se2 Cs1 Se1 90.118(9) 10_556 11_556 ?
Se2 Cs1 Se1 89.882(9) . 11_556 ?
Se1 Cs1 Se1 60.0 . 11_556 ?
Se1 Cs1 Se1 120.0 10_556 11_556 ?
Se1 Cs1 Se1 120.0 12_556 11_556 ?
Se1 Cs1 Se1 60.0 3 11_556 ?
Se1 Cs1 Se1 180.0 2 11_556 ?
Se1 Ho1 Se2 94.764(16) 12_556 . ?
Se1 Ho1 Se1 93.964(15) 12_556 . ?
Se2 Ho1 Se1 92.406(15) . . ?
Se1 Ho1 Se3 175.893(17) 12_556 . ?
Se2 Ho1 Se3 88.590(15) . . ?
Se1 Ho1 Se3 88.253(15) . . ?
Se1 Ho1 Se1 89.583(15) 12_556 9_554 ?
Se2 Ho1 Se1 88.771(15) . 9_554 ?
Se1 Ho1 Se1 176.156(15) . 9_554 ?
Se3 Ho1 Se1 88.118(15) . 9_554 ?
Se1 Ho1 Se3 88.867(15) 12_556 5 ?
Se2 Ho1 Se3 176.331(16) . 5 ?
Se1 Ho1 Se3 87.867(15) . 5 ?
Se3 Ho1 Se3 87.760(8) . 5 ?
Se1 Ho1 Se3 90.726(15) 9_554 5 ?
Se1 Ho1 Ho2 91.549(13) 12_556 9_554 ?
Se2 Ho1 Ho2 44.647(11) . 9_554 ?
Se1 Ho1 Ho2 137.030(13) . 9_554 ?
Se3 Ho1 Ho2 89.172(12) . 9_554 ?
Se1 Ho1 Ho2 44.164(11) 9_554 9_554 ?
Se3 Ho1 Ho2 134.869(13) 5 9_554 ?
Se1 Ho1 Cs1 57.631(11) 12_556 . ?
Se2 Ho1 Cs1 57.001(11) . . ?
Se1 Ho1 Cs1 57.599(11) . . ?
Se3 Ho1 Cs1 126.407(11) . . ?
Se1 Ho1 Cs1 125.884(12) 9_554 . ?
Se3 Ho1 Cs1 125.875(11) 5 . ?
Ho2 Ho1 Cs1 90.991(7) 9_554 . ?
Se2 Ho2 Se1 179.363(19) 13 . ?
Se2 Ho2 Se2 90.01(2) 13 5 ?
Se1 Ho2 Se2 90.163(16) . 5 ?
Se2 Ho2 Se3 91.804(16) 13 . ?
Se1 Ho2 Se3 88.812(16) . . ?
Se2 Ho2 Se3 89.542(16) 5 . ?
Se2 Ho2 Se3 89.953(16) 13 18_545 ?
Se1 Ho2 Se3 89.425(16) . 18_545 ?
Se2 Ho2 Se3 92.902(17) 5 18_545 ?
Se3 Ho2 Se3 176.99(2) . 18_545 ?
Se2 Ho2 Se3 88.879(16) 13 13 ?
Se1 Ho2 Se3 90.960(17) . 13 ?
Se2 Ho2 Se3 178.696(19) 5 13 ?
Se3 Ho2 Se3 89.819(16) . 13 ?
Se3 Ho2 Se3 87.773(17) 18_545 13 ?
Se2 Ho2 Ho1 134.683(15) 13 5 ?
Se1 Ho2 Ho1 45.459(11) . 5 ?
Se2 Ho2 Ho1 44.744(11) 5 5 ?
Se3 Ho2 Ho1 90.350(13) . 5 ?
Se3 Ho2 Ho1 90.150(13) 18_545 5 ?
Se3 Ho2 Ho1 136.400(14) 13 5 ?
Se2 Ho3 Se2 180.00(4) . 10 ?
Se2 Ho3 Se2 88.448(13) . 12 ?
Se2 Ho3 Se2 91.552(13) 10 12 ?
Se2 Ho3 Se2 88.448(13) . 11 ?
Se2 Ho3 Se2 91.552(13) 10 11 ?
Se2 Ho3 Se2 91.552(13) 12 11 ?
Se2 Ho3 Se2 91.552(13) . 2 ?
Se2 Ho3 Se2 88.448(13) 10 2 ?
Se2 Ho3 Se2 88.448(13) 12 2 ?
Se2 Ho3 Se2 180.000(12) 11 2 ?
Se2 Ho3 Se2 91.552(13) . 3 ?
Se2 Ho3 Se2 88.448(13) 10 3 ?
Se2 Ho3 Se2 180.000(17) 12 3 ?
Se2 Ho3 Se2 88.448(13) 11 3 ?
Se2 Ho3 Se2 91.552(13) 2 3 ?
Ho2 Se1 Mn1 92.651(16) . 11_556 ?
Ho2 Se1 Ho1 92.651(16) . 11_556 ?
Mn1 Se1 Ho1 0.000(7) 11_556 11_556 ?
Ho2 Se1 Ho1 92.437(16) . . ?
Mn1 Se1 Ho1 174.05(2) 11_556 . ?
Ho1 Se1 Ho1 174.05(2) 11_556 . ?
Ho2 Se1 Mn1 90.379(16) . 5 ?
Mn1 Se1 Mn1 90.419(15) 11_556 5 ?
Ho1 Se1 Mn1 90.419(15) 11_556 5 ?
Ho1 Se1 Mn1 92.624(16) . 5 ?
Ho2 Se1 Ho1 90.379(16) . 5 ?
Mn1 Se1 Ho1 90.419(15) 11_556 5 ?
Ho1 Se1 Ho1 90.419(15) 11_556 5 ?
Ho1 Se1 Ho1 92.624(16) . 5 ?
Mn1 Se1 Ho1 0.000(12) 5 5 ?
Ho2 Se1 Cs1 135.338(16) . . ?
Mn1 Se1 Cs1 87.307(12) 11_556 . ?
Ho1 Se1 Cs1 87.307(12) 11_556 . ?
Ho1 Se1 Cs1 86.910(12) . . ?
Mn1 Se1 Cs1 134.279(16) 5 . ?
Ho1 Se1 Cs1 134.279(16) 5 . ?
Mn2 Se2 Ho2 0.000(16) 13 13 ?
Mn2 Se2 Mn2 91.574(13) 13 9_554 ?
Ho2 Se2 Mn2 91.574(13) 13 9_554 ?
Mn2 Se2 Ho2 91.574(13) 13 9_554 ?
Ho2 Se2 Ho2 91.574(13) 13 9_554 ?
Mn2 Se2 Ho2 0.000(16) 9_554 9_554 ?
Mn2 Se2 Ho1 92.509(17) 13 . ?
Ho2 Se2 Ho1 92.509(17) 13 . ?
Mn2 Se2 Ho1 90.608(16) 9_554 . ?
Ho2 Se2 Ho1 90.608(16) 9_554 . ?
Mn2 Se2 Ho3 91.087(15) 13 . ?
Ho2 Se2 Ho3 91.087(15) 13 . ?
Mn2 Se2 Ho3 90.448(14) 9_554 . ?
Ho2 Se2 Ho3 90.448(14) 9_554 . ?
Ho1 Se2 Ho3 176.223(19) . . ?
Mn2 Se2 Cs1 135.065(16) 13 . ?
Ho2 Se2 Cs1 135.065(16) 13 . ?
Mn2 Se2 Cs1 133.360(17) 9_554 . ?
Ho2 Se2 Cs1 133.360(17) 9_554 . ?
Ho1 Se2 Cs1 87.598(12) . . ?
Ho3 Se2 Cs1 89.040(13) . . ?
Ho1 Se3 Ho2 90.482(14) . . ?
Ho1 Se3 Mn2 92.675(15) . 17 ?
Ho2 Se3 Mn2 88.885(16) . 17 ?
Ho1 Se3 Ho2 92.675(15) . 17 ?
Ho2 Se3 Ho2 88.885(16) . 17 ?
Mn2 Se3 Ho2 0.000(17) 17 17 ?
Ho1 Se3 Mn2 89.990(15) . 13 ?
Ho2 Se3 Mn2 90.181(16) . 13 ?
Mn2 Se3 Mn2 177.18(2) 17 13 ?
Ho2 Se3 Mn2 177.18(2) 17 13 ?
Ho1 Se3 Ho2 89.990(15) . 13 ?
Ho2 Se3 Ho2 90.181(16) . 13 ?
Mn2 Se3 Ho2 177.18(2) 17 13 ?
Ho2 Se3 Ho2 177.18(2) 17 13 ?
Mn2 Se3 Ho2 0.00(2) 13 13 ?
Ho1 Se3 Ho1 91.341(14) . 9_554 ?
Ho2 Se3 Ho1 177.31(2) . 9_554 ?
Mn2 Se3 Ho1 89.057(15) 17 9_554 ?
Ho2 Se3 Ho1 89.057(15) 17 9_554 ?
Mn2 Se3 Ho1 91.794(15) 13 9_554 ?
Ho2 Se3 Ho1 91.794(15) 13 9_554 ?
Ho1 Se3 Mn1 91.341(14) . 9_554 ?
Ho2 Se3 Mn1 177.31(2) . 9_554 ?
Mn2 Se3 Mn1 89.057(15) 17 9_554 ?
Ho2 Se3 Mn1 89.057(15) 17 9_554 ?
Mn2 Se3 Mn1 91.794(15) 13 9_554 ?
Ho2 Se3 Mn1 91.794(15) 13 9_554 ?
Ho1 Se3 Mn1 0.000(11) 9_554 9_554 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.448




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

data_CsLu9Mn4Se18
_database_code_depnum_ccdc_archive 'CCDC 1044646'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Lu9 Mn4 Se18'
_chemical_formula_sum            'Cs Lu9 Mn4 Se18'
_chemical_formula_weight         3348.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.2625(11)
_cell_length_b                   17.2625(11)
_cell_length_c                   9.6807(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2498.3(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2829
_cell_measurement_theta_min      2.3597
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4218
_exptl_absorpt_coefficient_mu    48.590
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5980
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1258
_reflns_number_gt                1247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+10.0315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1258
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.0377(3) Uani 1 6 d S . .
Lu1 Lu 0.056895(16) 0.425961(16) 0.00181(3) 0.01066(13) Uani 0.8150(2) 1 d P .
1
Mn1 Mn 0.056895(16) 0.425961(16) 0.00181(3) 0.01066(13) Uani 0.19 1 d P . 2
Lu2 Lu 0.15601(2) 0.26155(2) 0.00132(3) 0.01196(14) Uani 0.5184(2) 1 d P . 1
Mn2 Mn 0.15601(2) 0.26155(2) 0.00132(3) 0.01196(14) Uani 0.48 1 d P . 2
Lu3 Lu 0.0000 0.0000 0.0000 0.01180(15) Uani 1 6 d S . .
Se1 Se 0.01530(3) 0.13967(3) 0.16247(5) 0.01091(17) Uani 1 1 d . . .
Se2 Se 0.17355(3) 0.39925(3) 0.16547(5) 0.01080(17) Uani 1 1 d . . .
Se3 Se 0.28436(3) 0.24904(4) 0.16480(5) 0.00931(16) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Se1 3.9904(6) 11_556 ?
Cs1 Se1 3.9904(6) 2 ?
Cs1 Se1 3.9904(6) 10_556 ?
Cs1 Se1 3.9904(6) . ?
Cs1 Se1 3.9904(6) 3 ?
Cs1 Se1 3.9904(6) 12_556 ?
Lu1 Se2 2.7437(6) 14_455 ?
Lu1 Se1 2.7677(6) 8_554 ?
Lu1 Se2 2.7761(6) . ?
Lu1 Se3 2.7938(6) 12 ?
Lu1 Se2 2.7944(6) 8_554 ?
Lu1 Se3 2.8356(6) 14_455 ?
Lu1 Lu2 3.9185(5) 8_554 ?
Lu1 Lu1 3.9262(5) 10_565 ?
Lu2 Se1 2.7446(6) 11 ?
Lu2 Se2 2.7472(6) . ?
Lu2 Se1 2.7658(6) . ?
Lu2 Se3 2.8110(6) 12 ?
Lu2 Se3 2.8176(6) . ?
Lu2 Se3 2.8193(6) 9_554 ?
Lu2 Lu1 3.9185(5) 6_455 ?
Lu2 Lu3 3.9343(4) . ?
Lu2 Lu2 3.9343(4) 12 ?
Lu2 Lu2 3.9343(4) 11 ?
Lu3 Se1 2.7785(5) 10 ?
Lu3 Se1 2.7785(5) . ?
Lu3 Se1 2.7785(5) 3 ?
Lu3 Se1 2.7785(5) 2 ?
Lu3 Se1 2.7785(5) 11 ?
Lu3 Se1 2.7785(5) 12 ?
Lu3 Lu2 3.9343(4) 10 ?
Lu3 Lu2 3.9343(4) 2 ?
Lu3 Lu2 3.9343(4) 11 ?
Lu3 Lu2 3.9343(4) 3 ?
Lu3 Lu2 3.9343(4) 12 ?
Se1 Mn2 2.7446(6) 12 ?
Se1 Lu2 2.7446(6) 12 ?
Se1 Mn1 2.7677(6) 6_455 ?
Se1 Lu1 2.7677(6) 6_455 ?
Se2 Mn1 2.7435(6) 15 ?
Se2 Lu1 2.7435(6) 15 ?
Se2 Mn1 2.7945(6) 6_455 ?
Se2 Lu1 2.7945(6) 6_455 ?
Se3 Mn1 2.7938(6) 11 ?
Se3 Lu1 2.7938(6) 11 ?
Se3 Mn2 2.8110(6) 11 ?
Se3 Lu2 2.8110(6) 11 ?
Se3 Mn2 2.8192(6) 5 ?
Se3 Lu2 2.8192(6) 5 ?
Se3 Mn1 2.8357(6) 15 ?
Se3 Lu1 2.8357(6) 15 ?

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
Se1 Cs1 Se1 180.0 11_556 2 ?
Se1 Cs1 Se1 59.618(13) 11_556 10_556 ?
Se1 Cs1 Se1 120.382(13) 2 10_556 ?
Se1 Cs1 Se1 120.382(13) 11_556 . ?
Se1 Cs1 Se1 59.618(13) 2 . ?
Se1 Cs1 Se1 180.0 10_556 . ?
Se1 Cs1 Se1 120.382(13) 11_556 3 ?
Se1 Cs1 Se1 59.617(13) 2 3 ?
Se1 Cs1 Se1 120.382(13) 10_556 3 ?
Se1 Cs1 Se1 59.618(13) . 3 ?
Se1 Cs1 Se1 59.618(13) 11_556 12_556 ?
Se1 Cs1 Se1 120.382(13) 2 12_556 ?
Se1 Cs1 Se1 59.618(13) 10_556 12_556 ?
Se1 Cs1 Se1 120.382(13) . 12_556 ?
Se1 Cs1 Se1 180.000(16) 3 12_556 ?
Se1 Cs1 Se2 60.577(10) 11_556 5 ?
Se1 Cs1 Se2 119.422(10) 2 5 ?
Se1 Cs1 Se2 89.738(11) 10_556 5 ?
Se1 Cs1 Se2 90.262(11) . 5 ?
Se1 Cs1 Se2 59.809(11) 3 5 ?
Se1 Cs1 Se2 120.191(11) 12_556 5 ?
Se1 Cs1 Se2 119.423(10) 11_556 17_445 ?
Se1 Cs1 Se2 60.578(10) 2 17_445 ?
Se1 Cs1 Se2 90.262(11) 10_556 17_445 ?
Se1 Cs1 Se2 89.738(11) . 17_445 ?
Se1 Cs1 Se2 120.191(11) 3 17_445 ?
Se1 Cs1 Se2 59.809(11) 12_556 17_445 ?
Se2 Cs1 Se2 180.0 5 17_445 ?
Se1 Cs1 Se2 59.808(11) 11_556 16 ?
Se1 Cs1 Se2 120.192(11) 2 16 ?
Se1 Cs1 Se2 119.422(10) 10_556 16 ?
Se1 Cs1 Se2 60.578(10) . 16 ?
Se1 Cs1 Se2 89.737(11) 3 16 ?
Se1 Cs1 Se2 90.263(11) 12_556 16 ?
Se2 Cs1 Se2 60.0 5 16 ?
Se2 Cs1 Se2 120.0 17_445 16 ?
Se1 Cs1 Se2 120.192(11) 11_556 4_445 ?
Se1 Cs1 Se2 59.808(11) 2 4_445 ?
Se1 Cs1 Se2 60.578(10) 10_556 4_445 ?
Se1 Cs1 Se2 119.422(10) . 4_445 ?
Se1 Cs1 Se2 90.263(11) 3 4_445 ?
Se1 Cs1 Se2 89.737(11) 12_556 4_445 ?
Se2 Cs1 Se2 120.0 5 4_445 ?
Se2 Cs1 Se2 60.0 17_445 4_445 ?
Se2 Cs1 Se2 180.0 16 4_445 ?
Se1 Cs1 Se2 89.738(11) 11_556 6_455 ?
Se1 Cs1 Se2 90.263(11) 2 6_455 ?
Se1 Cs1 Se2 120.192(11) 10_556 6_455 ?
Se1 Cs1 Se2 59.808(11) . 6_455 ?
Se1 Cs1 Se2 119.422(10) 3 6_455 ?
Se1 Cs1 Se2 60.578(10) 12_556 6_455 ?
Se2 Cs1 Se2 120.0 5 6_455 ?
Se2 Cs1 Se2 60.0 17_445 6_455 ?
Se2 Cs1 Se2 60.0 16 6_455 ?
Se2 Cs1 Se2 120.0 4_445 6_455 ?
Se1 Cs1 Se2 90.262(11) 11_556 18_545 ?
Se1 Cs1 Se2 89.737(11) 2 18_545 ?
Se1 Cs1 Se2 59.808(11) 10_556 18_545 ?
Se1 Cs1 Se2 120.192(11) . 18_545 ?
Se1 Cs1 Se2 60.578(10) 3 18_545 ?
Se1 Cs1 Se2 119.422(10) 12_556 18_545 ?
Se2 Cs1 Se2 60.0 5 18_545 ?
Se2 Cs1 Se2 120.0 17_445 18_545 ?
Se2 Cs1 Se2 120.0 16 18_545 ?
Se2 Cs1 Se2 60.0 4_445 18_545 ?
Se2 Cs1 Se2 180.0 6_455 18_545 ?
Se2 Lu1 Se1 94.342(17) 14_455 8_554 ?
Se2 Lu1 Se2 93.585(16) 14_455 . ?
Se1 Lu1 Se2 92.220(17) 8_554 . ?
Se2 Lu1 Se3 176.169(17) 14_455 12 ?
Se1 Lu1 Se3 88.755(17) 8_554 12 ?
Se2 Lu1 Se3 88.542(17) . 12 ?
Se2 Lu1 Se2 89.706(17) 14_455 8_554 ?
Se1 Lu1 Se2 89.378(18) 8_554 8_554 ?
Se2 Lu1 Se2 176.222(16) . 8_554 ?
Se3 Lu1 Se2 88.070(17) 12 8_554 ?
Se2 Lu1 Se3 89.169(17) 14_455 14_455 ?
Se1 Lu1 Se3 176.488(17) 8_554 14_455 ?
Se2 Lu1 Se3 87.604(18) . 14_455 ?
Se3 Lu1 Se3 87.735(9) 12 14_455 ?
Se2 Lu1 Se3 90.591(17) 8_554 14_455 ?
Se2 Lu1 Lu2 91.450(15) 14_455 8_554 ?
Se1 Lu1 Lu2 44.897(12) 8_554 8_554 ?
Se2 Lu1 Lu2 137.098(14) . 8_554 ?
Se3 Lu1 Lu2 89.152(15) 12 8_554 ?
Se2 Lu1 Lu2 44.515(12) 8_554 8_554 ?
Se3 Lu1 Lu2 135.086(15) 14_455 8_554 ?
Se2 Lu1 Lu1 45.376(12) 14_455 10_565 ?
Se1 Lu1 Lu1 92.590(14) 8_554 10_565 ?
Se2 Lu1 Lu1 138.928(16) . 10_565 ?
Se3 Lu1 Lu1 132.320(16) 12 10_565 ?
Se2 Lu1 Lu1 44.330(12) 8_554 10_565 ?
Se3 Lu1 Lu1 89.840(13) 14_455 10_565 ?
Lu2 Lu1 Lu1 60.670(8) 8_554 10_565 ?
Se2 Lu1 Cs1 57.415(11) 14_455 7_554 ?
Se1 Lu1 Cs1 56.712(13) 8_554 7_554 ?
Se2 Lu1 Cs1 57.381(11) . 7_554 ?
Se3 Lu1 Cs1 126.364(12) 12 7_554 ?
Se2 Lu1 Cs1 126.212(13) 8_554 7_554 ?
Se3 Lu1 Cs1 125.731(14) 14_455 7_554 ?
Lu2 Lu1 Cs1 91.032(8) 8_554 7_554 ?
Lu1 Lu1 Cs1 92.530(8) 10_565 7_554 ?
Se1 Lu2 Se2 179.62(2) 11 . ?
Se1 Lu2 Se1 89.84(2) 11 . ?
Se2 Lu2 Se1 90.393(18) . . ?
Se1 Lu2 Se3 91.531(18) 11 12 ?
Se2 Lu2 Se3 88.767(19) . 12 ?
Se1 Lu2 Se3 89.927(18) . 12 ?
Se1 Lu2 Se3 90.222(19) 11 . ?
Se2 Lu2 Se3 89.469(18) . . ?
Se1 Lu2 Se3 92.871(19) . . ?
Se3 Lu2 Se3 176.70(2) 12 . ?
Se1 Lu2 Se3 88.696(18) 11 9_554 ?
Se2 Lu2 Se3 91.069(19) . 9_554 ?
Se1 Lu2 Se3 178.47(2) . 9_554 ?
Se3 Lu2 Se3 89.659(17) 12 9_554 ?
Se3 Lu2 Se3 87.589(19) . 9_554 ?
Se1 Lu2 Lu1 134.735(16) 11 6_455 ?
Se2 Lu2 Lu1 45.492(13) . 6_455 ?
Se1 Lu2 Lu1 44.936(12) . 6_455 ?
Se3 Lu2 Lu1 90.487(15) 12 6_455 ?
Se3 Lu2 Lu1 90.263(16) . 6_455 ?
Se3 Lu2 Lu1 136.539(15) 9_554 6_455 ?
Se1 Lu2 Lu3 44.923(12) 11 . ?
Se2 Lu2 Lu3 135.309(15) . . ?
Se1 Lu2 Lu3 44.928(12) . . ?
Se3 Lu2 Lu3 91.656(14) 12 . ?
Se3 Lu2 Lu3 91.557(14) . . ?
Se3 Lu2 Lu3 133.618(15) 9_554 . ?
Lu1 Lu2 Lu3 89.820(8) 6_455 . ?
Se1 Lu2 Lu2 89.866(13) 11 12 ?
Se2 Lu2 Lu2 90.512(16) . 12 ?
Se1 Lu2 Lu2 44.225(12) . 12 ?
Se3 Lu2 Lu2 45.723(13) 12 12 ?
Se3 Lu2 Lu2 137.095(17) . 12 ?
Se3 Lu2 Lu2 135.302(18) 9_554 12 ?
Lu1 Lu2 Lu2 60.838(10) 6_455 12 ?
Lu3 Lu2 Lu2 60.0 . 12 ?
Se1 Lu2 Lu2 44.656(12) 11 11 ?
Se2 Lu2 Lu2 135.040(18) . 11 ?
Se1 Lu2 Lu2 90.810(12) . 11 ?
Se3 Lu2 Lu2 136.174(17) 12 11 ?
Se3 Lu2 Lu2 45.586(13) . 11 ?
Se3 Lu2 Lu2 88.471(16) 9_554 11 ?
Lu1 Lu2 Lu2 119.485(13) 6_455 11 ?
Lu3 Lu2 Lu2 60.0 . 11 ?
Lu2 Lu2 Lu2 120.0 12 11 ?
Se1 Lu3 Se1 180.00(3) 10 . ?
Se1 Lu3 Se1 88.890(15) 10 3 ?
Se1 Lu3 Se1 91.110(15) . 3 ?
Se1 Lu3 Se1 88.890(15) 10 2 ?
Se1 Lu3 Se1 91.110(15) . 2 ?
Se1 Lu3 Se1 91.110(15) 3 2 ?
Se1 Lu3 Se1 91.110(15) 10 11 ?
Se1 Lu3 Se1 88.890(15) . 11 ?
Se1 Lu3 Se1 88.890(15) 3 11 ?
Se1 Lu3 Se1 180.000(16) 2 11 ?
Se1 Lu3 Se1 91.110(15) 10 12 ?
Se1 Lu3 Se1 88.890(15) . 12 ?
Se1 Lu3 Se1 180.00(2) 3 12 ?
Se1 Lu3 Se1 88.890(15) 2 12 ?
Se1 Lu3 Se1 91.110(15) 11 12 ?
Se1 Lu3 Lu2 44.667(12) 10 10 ?
Se1 Lu3 Lu2 135.333(12) . 10 ?
Se1 Lu3 Lu2 90.622(12) 3 10 ?
Se1 Lu3 Lu2 44.230(12) 2 10 ?
Se1 Lu3 Lu2 135.770(12) 11 10 ?
Se1 Lu3 Lu2 89.378(12) 12 10 ?
Se1 Lu3 Lu2 135.333(12) 10 . ?
Se1 Lu3 Lu2 44.667(12) . . ?
Se1 Lu3 Lu2 89.378(12) 3 . ?
Se1 Lu3 Lu2 135.770(12) 2 . ?
Se1 Lu3 Lu2 44.230(12) 11 . ?
Se1 Lu3 Lu2 90.622(12) 12 . ?
Lu2 Lu3 Lu2 180.000(10) 10 . ?
Se1 Lu3 Lu2 90.622(12) 10 2 ?
Se1 Lu3 Lu2 89.378(12) . 2 ?
Se1 Lu3 Lu2 135.770(12) 3 2 ?
Se1 Lu3 Lu2 44.667(12) 2 2 ?
Se1 Lu3 Lu2 135.333(12) 11 2 ?
Se1 Lu3 Lu2 44.230(12) 12 2 ?
Lu2 Lu3 Lu2 60.0 10 2 ?
Lu2 Lu3 Lu2 120.0 . 2 ?
Se1 Lu3 Lu2 89.378(12) 10 11 ?
Se1 Lu3 Lu2 90.622(12) . 11 ?
Se1 Lu3 Lu2 44.230(12) 3 11 ?
Se1 Lu3 Lu2 135.333(12) 2 11 ?
Se1 Lu3 Lu2 44.667(12) 11 11 ?
Se1 Lu3 Lu2 135.770(12) 12 11 ?
Lu2 Lu3 Lu2 120.0 10 11 ?
Lu2 Lu3 Lu2 60.0 . 11 ?
Lu2 Lu3 Lu2 180.000(10) 2 11 ?
Se1 Lu3 Lu2 44.230(12) 10 3 ?
Se1 Lu3 Lu2 135.770(12) . 3 ?
Se1 Lu3 Lu2 44.667(12) 3 3 ?
Se1 Lu3 Lu2 89.378(12) 2 3 ?
Se1 Lu3 Lu2 90.622(12) 11 3 ?
Se1 Lu3 Lu2 135.333(12) 12 3 ?
Lu2 Lu3 Lu2 60.0 10 3 ?
Lu2 Lu3 Lu2 120.0 . 3 ?
Lu2 Lu3 Lu2 120.0 2 3 ?
Lu2 Lu3 Lu2 60.0 11 3 ?
Se1 Lu3 Lu2 135.770(12) 10 12 ?
Se1 Lu3 Lu2 44.230(12) . 12 ?
Se1 Lu3 Lu2 135.333(12) 3 12 ?
Se1 Lu3 Lu2 90.622(12) 2 12 ?
Se1 Lu3 Lu2 89.378(12) 11 12 ?
Se1 Lu3 Lu2 44.667(12) 12 12 ?
Lu2 Lu3 Lu2 120.0 10 12 ?
Lu2 Lu3 Lu2 60.0 . 12 ?
Lu2 Lu3 Lu2 60.0 2 12 ?
Lu2 Lu3 Lu2 120.0 11 12 ?
Lu2 Lu3 Lu2 180.000(5) 3 12 ?
Mn2 Se1 Lu2 0.000(12) 12 12 ?
Mn2 Se1 Lu2 91.119(16) 12 . ?
Lu2 Se1 Lu2 91.119(16) 12 . ?
Mn2 Se1 Mn1 92.324(18) 12 6_455 ?
Lu2 Se1 Mn1 92.324(18) 12 6_455 ?
Lu2 Se1 Mn1 90.169(18) . 6_455 ?
Mn2 Se1 Lu1 92.324(18) 12 6_455 ?
Lu2 Se1 Lu1 92.324(18) 12 6_455 ?
Lu2 Se1 Lu1 90.169(18) . 6_455 ?
Mn1 Se1 Lu1 0.000(13) 6_455 6_455 ?
Mn2 Se1 Lu3 90.846(17) 12 . ?
Lu2 Se1 Lu3 90.846(17) 12 . ?
Lu2 Se1 Lu3 90.405(17) . . ?
Mn1 Se1 Lu3 176.77(2) 6_455 . ?
Lu1 Se1 Lu3 176.77(2) 6_455 . ?
Mn2 Se1 Cs1 135.320(19) 12 . ?
Lu2 Se1 Cs1 135.320(19) 12 . ?
Lu2 Se1 Cs1 133.558(18) . . ?
Mn1 Se1 Cs1 87.854(15) 6_455 . ?
Lu1 Se1 Cs1 87.854(15) 6_455 . ?
Lu3 Se1 Cs1 89.445(15) . . ?
Mn1 Se2 Lu1 0.000(13) 15 15 ?
Mn1 Se2 Lu2 92.368(18) 15 . ?
Lu1 Se2 Lu2 92.368(18) 15 . ?
Mn1 Se2 Lu1 174.50(2) 15 . ?
Lu1 Se2 Lu1 174.50(2) 15 . ?
Lu2 Se2 Lu1 92.198(19) . . ?
Mn1 Se2 Mn1 90.295(17) 15 6_455 ?
Lu1 Se2 Mn1 90.295(17) 15 6_455 ?
Lu2 Se2 Mn1 89.994(17) . 6_455 ?
Lu1 Se2 Mn1 92.770(18) . 6_455 ?
Mn1 Se2 Lu1 90.295(17) 15 6_455 ?
Lu1 Se2 Lu1 90.295(17) 15 6_455 ?
Lu2 Se2 Lu1 89.994(17) . 6_455 ?
Lu1 Se2 Lu1 92.770(18) . 6_455 ?
Mn1 Se2 Lu1 0.000(18) 6_455 6_455 ?
Mn1 Se2 Cs1 87.514(13) 15 7_554 ?
Lu1 Se2 Cs1 87.514(13) 15 7_554 ?
Lu2 Se2 Cs1 135.253(19) . 7_554 ?
Lu1 Se2 Cs1 87.085(13) . 7_554 ?
Mn1 Se2 Cs1 134.747(18) 6_455 7_554 ?
Lu1 Se2 Cs1 134.747(18) 6_455 7_554 ?
Mn1 Se3 Lu1 0.000(14) 11 11 ?
Mn1 Se3 Mn2 90.480(17) 11 11 ?
Lu1 Se3 Mn2 90.480(17) 11 11 ?
Mn1 Se3 Lu2 90.480(17) 11 11 ?
Lu1 Se3 Lu2 90.480(17) 11 11 ?
Mn2 Se3 Lu2 0.000(14) 11 11 ?
Mn1 Se3 Lu2 92.798(18) 11 . ?
Lu1 Se3 Lu2 92.798(18) 11 . ?
Mn2 Se3 Lu2 88.691(19) 11 . ?
Lu2 Se3 Lu2 88.691(19) 11 . ?
Mn1 Se3 Mn2 90.203(17) 11 5 ?
Lu1 Se3 Mn2 90.203(17) 11 5 ?
Mn2 Se3 Mn2 90.343(17) 11 5 ?
Lu2 Se3 Mn2 90.343(17) 11 5 ?
Lu2 Se3 Mn2 176.85(2) . 5 ?
Mn1 Se3 Lu2 90.203(17) 11 5 ?
Lu1 Se3 Lu2 90.203(17) 11 5 ?
Mn2 Se3 Lu2 90.343(17) 11 5 ?
Lu2 Se3 Lu2 90.343(17) 11 5 ?
Lu2 Se3 Lu2 176.85(2) . 5 ?
Mn2 Se3 Lu2 0.000(17) 5 5 ?
Mn1 Se3 Mn1 91.519(16) 11 15 ?
Lu1 Se3 Mn1 91.519(16) 11 15 ?
Mn2 Se3 Mn1 177.01(2) 11 15 ?
Lu2 Se3 Mn1 177.01(2) 11 15 ?
Lu2 Se3 Mn1 88.986(16) . 15 ?
Mn2 Se3 Mn1 91.877(18) 5 15 ?
Lu2 Se3 Mn1 91.877(18) 5 15 ?
Mn1 Se3 Lu1 91.519(16) 11 15 ?
Lu1 Se3 Lu1 91.519(16) 11 15 ?
Mn2 Se3 Lu1 177.01(2) 11 15 ?
Lu2 Se3 Lu1 177.01(2) 11 15 ?
Lu2 Se3 Lu1 88.986(16) . 15 ?
Mn2 Se3 Lu1 91.877(18) 5 15 ?
Lu2 Se3 Lu1 91.877(18) 5 15 ?
Mn1 Se3 Lu1 0.000(13) 15 15 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.478

####################################################################### 
# 
# 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_CsTm9Mn4Se18
_database_code_depnum_ccdc_archive 'CCDC 1044647'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Mn4 Se18 Tm9'
_chemical_formula_sum            'Cs Mn4 Se18 Tm9'
_chemical_formula_weight         3294.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.3599(14)
_cell_length_b                   17.3599(14)
_cell_length_c                   9.7237(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2537.8(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2435
_cell_measurement_theta_min      2.3463
_cell_measurement_theta_max      27.4449

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4164
_exptl_absorpt_coefficient_mu    45.174
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5445
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         24.96
_reflns_number_total             996
_reflns_number_gt                938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         996
_refine_ls_number_parameters     53
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.0434(5) Uani 1 6 d S . .
Tm1 Tm 0.05715(3) 0.42611(3) 0.00214(4) 0.0136(2) Uani 0.8193(2) 1 d P . 1
Mn1 Mn 0.05715(3) 0.42611(3) 0.00214(4) 0.0136(2) Uani 0.18 1 d P . 2
Tm2 Tm 0.15598(4) 0.26149(4) 0.00124(6) 0.0159(2) Uani 0.5140(2) 1 d P . 1
Mn2 Mn 0.15598(4) 0.26149(4) 0.00124(6) 0.0159(2) Uani 0.49 1 d P . 2
Tm3 Tm 0.0000 0.0000 0.0000 0.0155(3) Uani 1 6 d S . .
Se1 Se 0.01525(5) 0.13995(5) 0.16192(8) 0.0136(3) Uani 1 1 d . . .
Se2 Se 0.17349(5) 0.39881(5) 0.16504(8) 0.0140(3) Uani 1 1 d . . .
Se3 Se 0.28447(5) 0.24910(6) 0.16443(8) 0.0126(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Tm1 Se2 2.7556(9) 14_455 ?
Tm1 Se1 2.7802(9) 8_554 ?
Tm1 Se2 2.7874(9) . ?
Tm1 Se3 2.8075(9) 12 ?
Tm1 Se2 2.8126(9) 8_554 ?
Tm1 Se3 2.8535(9) 14_455 ?
Tm2 Se1 2.7518(10) 11 ?
Tm2 Se2 2.7545(10) . ?
Tm2 Se1 2.7761(10) . ?
Tm2 Se3 2.8237(10) 12 ?
Tm2 Se3 2.8319(10) . ?
Tm2 Se3 2.8352(10) 9_554 ?
Tm3 Se1 2.7944(8) 3 ?
Tm3 Se1 2.7944(8) . ?
Tm3 Se1 2.7944(8) 10 ?
Tm3 Se1 2.7944(8) 12 ?
Tm3 Se1 2.7944(8) 11 ?
Tm3 Se1 2.7944(8) 2 ?
Se1 Mn2 2.7518(10) 12 ?
Se1 Tm2 2.7518(10) 12 ?
Se1 Mn1 2.7802(9) 6_455 ?
Se1 Tm1 2.7802(9) 6_455 ?
Se2 Mn1 2.7555(9) 15 ?
Se2 Tm1 2.7555(9) 15 ?
Se2 Mn1 2.8127(9) 6_455 ?
Se2 Tm1 2.8127(9) 6_455 ?
Se3 Mn1 2.8075(9) 11 ?
Se3 Tm1 2.8075(9) 11 ?
Se3 Mn2 2.8237(10) 11 ?
Se3 Tm2 2.8237(10) 11 ?
Se3 Mn2 2.8351(10) 5 ?
Se3 Tm2 2.8351(10) 5 ?
Se3 Mn1 2.8535(9) 15 ?
Se3 Tm1 2.8535(9) 15 ?

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
Se1 Cs1 Se1 180.0 11_556 2 ?
Se1 Cs1 Se1 120.30(2) 11_556 3 ?
Se1 Cs1 Se1 59.70(2) 2 3 ?
Se1 Cs1 Se1 59.70(2) 11_556 12_556 ?
Se1 Cs1 Se1 120.30(2) 2 12_556 ?
Se1 Cs1 Se1 180.00(2) 3 12_556 ?
Se1 Cs1 Se1 120.30(2) 11_556 . ?
Se1 Cs1 Se1 59.70(2) 2 . ?
Se1 Cs1 Se1 59.70(2) 3 . ?
Se1 Cs1 Se1 120.30(2) 12_556 . ?
Se1 Cs1 Se1 59.70(2) 11_556 10_556 ?
Se1 Cs1 Se1 120.30(2) 2 10_556 ?
Se1 Cs1 Se1 120.30(2) 3 10_556 ?
Se1 Cs1 Se1 59.70(2) 12_556 10_556 ?
Se1 Cs1 Se1 180.00(2) . 10_556 ?
Se1 Cs1 Se2 60.587(16) 11_556 5 ?
Se1 Cs1 Se2 119.413(16) 2 5 ?
Se1 Cs1 Se2 59.719(16) 3 5 ?
Se1 Cs1 Se2 120.281(16) 12_556 5 ?
Se1 Cs1 Se2 90.205(16) . 5 ?
Se1 Cs1 Se2 89.795(16) 10_556 5 ?
Se1 Cs1 Se2 119.413(16) 11_556 17_445 ?
Se1 Cs1 Se2 60.587(16) 2 17_445 ?
Se1 Cs1 Se2 120.281(16) 3 17_445 ?
Se1 Cs1 Se2 59.719(16) 12_556 17_445 ?
Se1 Cs1 Se2 89.795(16) . 17_445 ?
Se1 Cs1 Se2 90.205(16) 10_556 17_445 ?
Se2 Cs1 Se2 180.00(2) 5 17_445 ?
Se1 Cs1 Se2 59.718(16) 11_556 16 ?
Se1 Cs1 Se2 120.282(16) 2 16 ?
Se1 Cs1 Se2 89.794(16) 3 16 ?
Se1 Cs1 Se2 90.206(16) 12_556 16 ?
Se1 Cs1 Se2 60.588(16) . 16 ?
Se1 Cs1 Se2 119.412(16) 10_556 16 ?
Se2 Cs1 Se2 60.0 5 16 ?
Se2 Cs1 Se2 120.0 17_445 16 ?
Se1 Cs1 Se2 120.282(16) 11_556 4_445 ?
Se1 Cs1 Se2 59.718(16) 2 4_445 ?
Se1 Cs1 Se2 90.206(16) 3 4_445 ?
Se1 Cs1 Se2 89.794(16) 12_556 4_445 ?
Se1 Cs1 Se2 119.412(16) . 4_445 ?
Se1 Cs1 Se2 60.588(16) 10_556 4_445 ?
Se2 Cs1 Se2 120.0 5 4_445 ?
Se2 Cs1 Se2 60.0 17_445 4_445 ?
Se2 Cs1 Se2 180.0 16 4_445 ?
Se1 Cs1 Se2 89.794(16) 11_556 6_455 ?
Se1 Cs1 Se2 90.206(16) 2 6_455 ?
Se1 Cs1 Se2 119.413(16) 3 6_455 ?
Se1 Cs1 Se2 60.587(16) 12_556 6_455 ?
Se1 Cs1 Se2 59.718(16) . 6_455 ?
Se1 Cs1 Se2 120.282(16) 10_556 6_455 ?
Se2 Cs1 Se2 120.0 5 6_455 ?
Se2 Cs1 Se2 60.0 17_445 6_455 ?
Se2 Cs1 Se2 60.0 16 6_455 ?
Se2 Cs1 Se2 120.0 4_445 6_455 ?
Se1 Cs1 Se2 90.205(16) 11_556 18_545 ?
Se1 Cs1 Se2 89.794(16) 2 18_545 ?
Se1 Cs1 Se2 60.587(16) 3 18_545 ?
Se1 Cs1 Se2 119.413(16) 12_556 18_545 ?
Se1 Cs1 Se2 120.282(16) . 18_545 ?
Se1 Cs1 Se2 59.718(16) 10_556 18_545 ?
Se2 Cs1 Se2 60.0 5 18_545 ?
Se2 Cs1 Se2 120.0 17_445 18_545 ?
Se2 Cs1 Se2 120.0 16 18_545 ?
Se2 Cs1 Se2 60.0 4_445 18_545 ?
Se2 Cs1 Se2 180.00(2) 6_455 18_545 ?
Se2 Tm1 Se1 94.67(3) 14_455 8_554 ?
Se2 Tm1 Se2 93.95(3) 14_455 . ?
Se1 Tm1 Se2 92.37(3) 8_554 . ?
Se2 Tm1 Se3 175.88(3) 14_455 12 ?
Se1 Tm1 Se3 88.66(3) 8_554 12 ?
Se2 Tm1 Se3 88.32(3) . 12 ?
Se2 Tm1 Se2 89.61(3) 14_455 8_554 ?
Se1 Tm1 Se2 89.10(3) 8_554 8_554 ?
Se2 Tm1 Se2 176.03(3) . 8_554 ?
Se3 Tm1 Se2 88.03(3) 12 8_554 ?
Se2 Tm1 Se3 89.05(3) 14_455 14_455 ?
Se1 Tm1 Se3 176.28(3) 8_554 14_455 ?
Se2 Tm1 Se3 87.62(3) . 14_455 ?
Se3 Tm1 Se3 87.615(14) 12 14_455 ?
Se2 Tm1 Se3 90.67(3) 8_554 14_455 ?
Se2 Tm1 Cs1 57.636(19) 14_455 7_554 ?
Se1 Tm1 Cs1 56.886(19) 8_554 7_554 ?
Se2 Tm1 Cs1 57.601(19) . 7_554 ?
Se3 Tm1 Cs1 126.42(2) 12 7_554 ?
Se2 Tm1 Cs1 126.11(2) 8_554 7_554 ?
Se3 Tm1 Cs1 125.84(2) 14_455 7_554 ?
Se1 Tm2 Se2 179.52(3) 11 . ?
Se1 Tm2 Se1 89.87(4) 11 . ?
Se2 Tm2 Se1 90.38(3) . . ?
Se1 Tm2 Se3 91.77(3) 11 12 ?
Se2 Tm2 Se3 88.64(3) . 12 ?
Se1 Tm2 Se3 89.74(3) . 12 ?
Se1 Tm2 Se3 90.06(3) 11 . ?
Se2 Tm2 Se3 89.51(3) . . ?
Se1 Tm2 Se3 93.11(3) . . ?
Se3 Tm2 Se3 176.61(4) 12 . ?
Se1 Tm2 Se3 88.67(3) 11 9_554 ?
Se2 Tm2 Se3 91.08(3) . 9_554 ?
Se1 Tm2 Se3 178.42(3) . 9_554 ?
Se3 Tm2 Se3 89.70(3) 12 9_554 ?
Se3 Tm2 Se3 87.50(3) . 9_554 ?
Se1 Tm3 Se1 91.37(2) 3 . ?
Se1 Tm3 Se1 88.63(2) 3 10 ?
Se1 Tm3 Se1 180.00(4) . 10 ?
Se1 Tm3 Se1 180.00(4) 3 12 ?
Se1 Tm3 Se1 88.63(2) . 12 ?
Se1 Tm3 Se1 91.37(2) 10 12 ?
Se1 Tm3 Se1 88.63(2) 3 11 ?
Se1 Tm3 Se1 88.63(2) . 11 ?
Se1 Tm3 Se1 91.37(2) 10 11 ?
Se1 Tm3 Se1 91.37(2) 12 11 ?
Se1 Tm3 Se1 91.37(2) 3 2 ?
Se1 Tm3 Se1 91.37(2) . 2 ?
Se1 Tm3 Se1 88.63(2) 10 2 ?
Se1 Tm3 Se1 88.63(2) 12 2 ?
Se1 Tm3 Se1 180.00(3) 11 2 ?
Se1 Tm3 Cs1 124.293(16) 3 1_554 ?
Se1 Tm3 Cs1 124.293(16) . 1_554 ?
Se1 Tm3 Cs1 55.707(16) 10 1_554 ?
Se1 Tm3 Cs1 55.707(16) 12 1_554 ?
Se1 Tm3 Cs1 55.707(16) 11 1_554 ?
Se1 Tm3 Cs1 124.293(16) 2 1_554 ?
Se1 Tm3 Cs1 55.707(16) 3 . ?
Se1 Tm3 Cs1 55.707(16) . . ?
Se1 Tm3 Cs1 124.293(16) 10 . ?
Se1 Tm3 Cs1 124.293(16) 12 . ?
Se1 Tm3 Cs1 124.293(16) 11 . ?
Se1 Tm3 Cs1 55.707(16) 2 . ?
Cs1 Tm3 Cs1 180.0 1_554 . ?
Mn2 Se1 Tm2 0.00(2) 12 12 ?
Mn2 Se1 Tm2 91.38(2) 12 . ?
Tm2 Se1 Tm2 91.38(2) 12 . ?
Mn2 Se1 Mn1 92.48(3) 12 6_455 ?
Tm2 Se1 Mn1 92.48(3) 12 6_455 ?
Tm2 Se1 Mn1 90.33(3) . 6_455 ?
Mn2 Se1 Tm1 92.48(3) 12 6_455 ?
Tm2 Se1 Tm1 92.48(3) 12 6_455 ?
Tm2 Se1 Tm1 90.33(3) . 6_455 ?
Mn1 Se1 Tm1 0.00(2) 6_455 6_455 ?
Mn2 Se1 Tm3 90.99(3) 12 . ?
Tm2 Se1 Tm3 90.99(3) 12 . ?
Tm2 Se1 Tm3 90.49(3) . . ?
Mn1 Se1 Tm3 176.41(3) 6_455 . ?
Tm1 Se1 Tm3 176.41(3) 6_455 . ?
Mn2 Se1 Cs1 135.22(3) 12 . ?
Tm2 Se1 Cs1 135.22(3) 12 . ?
Tm2 Se1 Cs1 133.40(3) . . ?
Mn1 Se1 Cs1 87.69(2) 6_455 . ?
Tm1 Se1 Cs1 87.69(2) 6_455 . ?
Tm3 Se1 Cs1 89.21(2) . . ?
Tm2 Se2 Mn1 92.54(3) . 15 ?
Tm2 Se2 Tm1 92.54(3) . 15 ?
Mn1 Se2 Tm1 0.00(2) 15 15 ?
Tm2 Se2 Tm1 92.45(3) . . ?
Mn1 Se2 Tm1 174.07(4) 15 . ?
Tm1 Se2 Tm1 174.07(4) 15 . ?
Tm2 Se2 Mn1 90.10(3) . 6_455 ?
Mn1 Se2 Mn1 90.40(3) 15 6_455 ?
Tm1 Se2 Mn1 90.40(3) 15 6_455 ?
Tm1 Se2 Mn1 92.80(3) . 6_455 ?
Tm2 Se2 Tm1 90.10(3) . 6_455 ?
Mn1 Se2 Tm1 90.40(3) 15 6_455 ?
Tm1 Se2 Tm1 90.40(3) 15 6_455 ?
Tm1 Se2 Tm1 92.80(3) . 6_455 ?
Mn1 Se2 Tm1 0.00(3) 6_455 6_455 ?
Tm2 Se2 Cs1 135.34(3) . 7_554 ?
Mn1 Se2 Cs1 87.31(2) 15 7_554 ?
Tm1 Se2 Cs1 87.31(2) 15 7_554 ?
Tm1 Se2 Cs1 86.89(2) . 7_554 ?
Mn1 Se2 Cs1 134.55(3) 6_455 7_554 ?
Tm1 Se2 Cs1 134.55(3) 6_455 7_554 ?
Mn1 Se3 Tm1 0.00(2) 11 11 ?
Mn1 Se3 Mn2 90.57(3) 11 11 ?
Tm1 Se3 Mn2 90.57(3) 11 11 ?
Mn1 Se3 Tm2 90.57(3) 11 11 ?
Tm1 Se3 Tm2 90.57(3) 11 11 ?
Mn2 Se3 Tm2 0.00(2) 11 11 ?
Mn1 Se3 Tm2 92.96(3) 11 . ?
Tm1 Se3 Tm2 92.96(3) 11 . ?
Mn2 Se3 Tm2 88.76(3) 11 . ?
Tm2 Se3 Tm2 88.76(3) 11 . ?
Mn1 Se3 Mn2 90.16(3) 11 5 ?
Tm1 Se3 Mn2 90.16(3) 11 5 ?
Mn2 Se3 Mn2 90.30(3) 11 5 ?
Tm2 Se3 Mn2 90.30(3) 11 5 ?
Tm2 Se3 Mn2 176.75(4) . 5 ?
Mn1 Se3 Tm2 90.16(3) 11 5 ?
Tm1 Se3 Tm2 90.16(3) 11 5 ?
Mn2 Se3 Tm2 90.30(3) 11 5 ?
Tm2 Se3 Tm2 90.30(3) 11 5 ?
Tm2 Se3 Tm2 176.75(4) . 5 ?
Mn2 Se3 Tm2 0.00(3) 5 5 ?
Mn1 Se3 Mn1 91.51(3) 11 15 ?
Tm1 Se3 Mn1 91.51(3) 11 15 ?
Mn2 Se3 Mn1 176.95(4) 11 15 ?
Tm2 Se3 Mn1 176.95(4) 11 15 ?
Tm2 Se3 Mn1 88.90(3) . 15 ?
Mn2 Se3 Mn1 91.92(3) 5 15 ?
Tm2 Se3 Mn1 91.92(3) 5 15 ?
Mn1 Se3 Tm1 91.51(3) 11 15 ?
Tm1 Se3 Tm1 91.51(3) 11 15 ?
Mn2 Se3 Tm1 176.95(4) 11 15 ?
Tm2 Se3 Tm1 176.95(4) 11 15 ?
Tm2 Se3 Tm1 88.90(3) . 15 ?
Mn2 Se3 Tm1 91.92(3) 5 15 ?
Tm2 Se3 Tm1 91.92(3) 5 15 ?
Mn1 Se3 Tm1 0.00(2) 15 15 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.376
_refine_diff_density_min         -3.865
_refine_diff_density_rms         0.632


####################################################################### 
# 
# 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_CsYb9Mn4Se18
_database_code_depnum_ccdc_archive 'CCDC 1044648'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Mn4 Se18 Yb9'
_chemical_formula_sum            'Cs Mn4 Se18 Yb9'
_chemical_formula_weight         3331.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.3186(6)
_cell_length_b                   17.3186(6)
_cell_length_c                   9.6972(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2518.85(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2472
_cell_measurement_theta_min      2.3521
_cell_measurement_theta_max      27.4392

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4191
_exptl_absorpt_coefficient_mu    46.800
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6621
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.44
_reflns_number_total             1287
_reflns_number_gt                1244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000399(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1287
_refine_ls_number_parameters     53
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.5000 0.0352(2) Uani 1 6 d S . .
Yb1 Yb 0.056961(14) 0.425904(14) 0.00194(2) 0.00631(10) Uani 0.8118(2) 1 d P .
1
Mn1 Mn 0.056961(14) 0.425904(14) 0.00194(2) 0.00631(10) Uani 0.19 1 d P . 2
Yb2 Yb 0.156064(18) 0.261513(18) 0.00124(3) 0.00780(11) Uani 0.5215(2) 1 d P .
1
Mn2 Mn 0.156064(18) 0.261513(18) 0.00124(3) 0.00780(11) Uani 0.48 1 d P . 2
Yb3 Yb 0.0000 0.0000 0.0000 0.00774(12) Uani 1 6 d S . .
Se1 Se 0.01530(3) 0.13988(3) 0.16225(4) 0.00686(13) Uani 1 1 d . . .
Se2 Se 0.17347(3) 0.39897(3) 0.16543(4) 0.00700(13) Uani 1 1 d . . .
Se3 Se 0.28448(3) 0.24905(3) 0.16474(4) 0.00557(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Yb1 Se2 2.7508(4) 14_455 ?
Yb1 Se1 2.7740(4) 8_554 ?
Yb1 Se2 2.7827(4) . ?
Yb1 Se3 2.7994(5) 12 ?
Yb1 Se2 2.8020(5) 8_554 ?
Yb1 Se3 2.8438(4) 14_455 ?
Yb1 Yb2 3.9303(4) 8_554 ?
Yb1 Yb1 3.9426(4) 10_565 ?
Yb1 Yb2 3.9714(4) 14_455 ?
Yb1 Yb2 3.9835(4) 16_554 ?
Yb1 Yb2 3.9922(4) . ?
Yb2 Se1 2.7480(5) 11 ?
Yb2 Se2 2.7524(5) . ?
Yb2 Se1 2.7717(5) . ?
Yb2 Se3 2.8186(5) 12 ?
Yb2 Se3 2.8250(5) 9_554 ?
Yb2 Se3 2.8260(5) . ?
Yb2 Yb1 3.9303(4) 6_455 ?
Yb2 Yb3 3.9467(3) . ?
Yb2 Yb2 3.9468(3) 12 ?
Yb2 Yb2 3.9468(3) 11 ?
Yb2 Yb1 3.9713(4) 15 ?
Yb2 Yb1 3.9835(4) 16_554 ?
Yb3 Se1 2.7879(4) 10 ?
Yb3 Se1 2.7879(4) 12 ?
Yb3 Se1 2.7879(4) . ?
Yb3 Se1 2.7879(4) 2 ?
Yb3 Se1 2.7879(4) 11 ?
Yb3 Se1 2.7879(4) 3 ?
Yb3 Yb2 3.9467(3) 10 ?
Yb3 Yb2 3.9467(3) 2 ?
Yb3 Yb2 3.9467(3) 11 ?
Yb3 Yb2 3.9467(3) 12 ?
Yb3 Yb2 3.9467(3) 3 ?
Se1 Mn2 2.7480(5) 12 ?
Se1 Yb2 2.7480(5) 12 ?
Se1 Mn1 2.7741(4) 6_455 ?
Se1 Yb1 2.7741(4) 6_455 ?
Se2 Mn1 2.7507(4) 15 ?
Se2 Yb1 2.7507(4) 15 ?
Se2 Mn1 2.8021(4) 6_455 ?
Se2 Yb1 2.8021(4) 6_455 ?
Se3 Mn1 2.7994(5) 11 ?
Se3 Yb1 2.7994(5) 11 ?
Se3 Mn2 2.8186(5) 11 ?
Se3 Yb2 2.8186(5) 11 ?
Se3 Mn2 2.8249(5) 5 ?
Se3 Yb2 2.8249(5) 5 ?
Se3 Mn1 2.8438(4) 15 ?
Se3 Yb1 2.8438(4) 15 ?

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
Se1 Cs1 Se1 180.000(14) 2 11_556 ?
Se1 Cs1 Se1 120.275(9) 2 12_556 ?
Se1 Cs1 Se1 59.725(9) 11_556 12_556 ?
Se1 Cs1 Se1 120.275(9) 2 10_556 ?
Se1 Cs1 Se1 59.725(9) 11_556 10_556 ?
Se1 Cs1 Se1 59.725(9) 12_556 10_556 ?
Se1 Cs1 Se1 59.725(9) 2 3 ?
Se1 Cs1 Se1 120.275(9) 11_556 3 ?
Se1 Cs1 Se1 180.0 12_556 3 ?
Se1 Cs1 Se1 120.275(9) 10_556 3 ?
Se1 Cs1 Se1 59.725(9) 2 . ?
Se1 Cs1 Se1 120.275(9) 11_556 . ?
Se1 Cs1 Se1 120.275(9) 12_556 . ?
Se1 Cs1 Se1 180.0 10_556 . ?
Se1 Cs1 Se1 59.725(9) 3 . ?
Se1 Cs1 Se2 60.524(8) 2 17_445 ?
Se1 Cs1 Se2 119.476(8) 11_556 17_445 ?
Se1 Cs1 Se2 59.755(8) 12_556 17_445 ?
Se1 Cs1 Se2 90.252(8) 10_556 17_445 ?
Se1 Cs1 Se2 120.245(8) 3 17_445 ?
Se1 Cs1 Se2 89.748(8) . 17_445 ?
Se1 Cs1 Se2 119.476(8) 2 5 ?
Se1 Cs1 Se2 60.524(8) 11_556 5 ?
Se1 Cs1 Se2 120.245(8) 12_556 5 ?
Se1 Cs1 Se2 89.748(8) 10_556 5 ?
Se1 Cs1 Se2 59.755(8) 3 5 ?
Se1 Cs1 Se2 90.252(8) . 5 ?
Se2 Cs1 Se2 180.0 17_445 5 ?
Se1 Cs1 Se2 59.754(8) 2 4_445 ?
Se1 Cs1 Se2 120.246(8) 11_556 4_445 ?
Se1 Cs1 Se2 89.747(8) 12_556 4_445 ?
Se1 Cs1 Se2 60.524(8) 10_556 4_445 ?
Se1 Cs1 Se2 90.253(8) 3 4_445 ?
Se1 Cs1 Se2 119.476(8) . 4_445 ?
Se2 Cs1 Se2 60.0 17_445 4_445 ?
Se2 Cs1 Se2 120.0 5 4_445 ?
Se1 Cs1 Se2 120.246(8) 2 16 ?
Se1 Cs1 Se2 59.754(8) 11_556 16 ?
Se1 Cs1 Se2 90.253(8) 12_556 16 ?
Se1 Cs1 Se2 119.476(8) 10_556 16 ?
Se1 Cs1 Se2 89.747(8) 3 16 ?
Se1 Cs1 Se2 60.524(8) . 16 ?
Se2 Cs1 Se2 120.0 17_445 16 ?
Se2 Cs1 Se2 60.0 5 16 ?
Se2 Cs1 Se2 180.000(11) 4_445 16 ?
Se1 Cs1 Se2 90.252(8) 2 6_455 ?
Se1 Cs1 Se2 89.748(8) 11_556 6_455 ?
Se1 Cs1 Se2 60.524(8) 12_556 6_455 ?
Se1 Cs1 Se2 120.246(8) 10_556 6_455 ?
Se1 Cs1 Se2 119.476(8) 3 6_455 ?
Se1 Cs1 Se2 59.754(8) . 6_455 ?
Se2 Cs1 Se2 60.0 17_445 6_455 ?
Se2 Cs1 Se2 120.0 5 6_455 ?
Se2 Cs1 Se2 120.0 4_445 6_455 ?
Se2 Cs1 Se2 60.0 16 6_455 ?
Se1 Cs1 Se2 89.748(8) 2 18_545 ?
Se1 Cs1 Se2 90.252(8) 11_556 18_545 ?
Se1 Cs1 Se2 119.476(8) 12_556 18_545 ?
Se1 Cs1 Se2 59.754(8) 10_556 18_545 ?
Se1 Cs1 Se2 60.524(8) 3 18_545 ?
Se1 Cs1 Se2 120.246(8) . 18_545 ?
Se2 Cs1 Se2 120.0 17_445 18_545 ?
Se2 Cs1 Se2 60.0 5 18_545 ?
Se2 Cs1 Se2 60.0 4_445 18_545 ?
Se2 Cs1 Se2 120.0 16 18_545 ?
Se2 Cs1 Se2 180.0 6_455 18_545 ?
Se2 Yb1 Se1 94.397(14) 14_455 8_554 ?
Se2 Yb1 Se2 93.797(13) 14_455 . ?
Se1 Yb1 Se2 92.284(14) 8_554 . ?
Se2 Yb1 Se3 176.074(15) 14_455 12 ?
Se1 Yb1 Se3 88.728(13) 8_554 12 ?
Se2 Yb1 Se3 88.444(13) . 12 ?
Se2 Yb1 Se2 89.532(13) 14_455 8_554 ?
Se1 Yb1 Se2 89.263(13) 8_554 8_554 ?
Se2 Yb1 Se2 176.210(13) . 8_554 ?
Se3 Yb1 Se2 88.131(13) 12 8_554 ?
Se2 Yb1 Se3 89.178(13) 14_455 14_455 ?
Se1 Yb1 Se3 176.421(15) 8_554 14_455 ?
Se2 Yb1 Se3 87.635(14) . 14_455 ?
Se3 Yb1 Se3 87.693(6) 12 14_455 ?
Se2 Yb1 Se3 90.604(13) 8_554 14_455 ?
Se2 Yb1 Yb2 91.333(11) 14_455 8_554 ?
Se1 Yb1 Yb2 44.847(10) 8_554 8_554 ?
Se2 Yb1 Yb2 137.113(12) . 8_554 ?
Se3 Yb1 Yb2 89.207(11) 12 8_554 ?
Se2 Yb1 Yb2 44.451(10) 8_554 8_554 ?
Se3 Yb1 Yb2 135.034(11) 14_455 8_554 ?
Se2 Yb1 Yb1 45.290(9) 14_455 10_565 ?
Se1 Yb1 Yb1 92.542(11) 8_554 10_565 ?
Se2 Yb1 Yb1 139.056(13) . 10_565 ?
Se3 Yb1 Yb1 132.291(12) 12 10_565 ?
Se2 Yb1 Yb1 44.242(9) 8_554 10_565 ?
Se3 Yb1 Yb1 89.856(11) 14_455 10_565 ?
Yb2 Yb1 Yb1 60.587(6) 8_554 10_565 ?
Se2 Yb1 Yb2 43.825(10) 14_455 14_455 ?
Se1 Yb1 Yb2 138.218(12) 8_554 14_455 ?
Se2 Yb1 Yb2 91.419(11) . 14_455 ?
Se3 Yb1 Yb2 132.978(11) 12 14_455 ?
Se2 Yb1 Yb2 89.727(11) 8_554 14_455 ?
Se3 Yb1 Yb2 45.355(9) 14_455 14_455 ?
Yb2 Yb1 Yb2 120.140(7) 8_554 14_455 ?
Yb1 Yb1 Yb2 59.552(6) 10_565 14_455 ?
Se2 Yb1 Yb2 137.956(12) 14_455 16_554 ?
Se1 Yb1 Yb2 43.572(10) 8_554 16_554 ?
Se2 Yb1 Yb2 89.759(11) . 16_554 ?
Se3 Yb1 Yb2 45.167(9) 12 16_554 ?
Se2 Yb1 Yb2 88.979(11) 8_554 16_554 ?
Se3 Yb1 Yb2 132.850(11) 14_455 16_554 ?
Yb2 Yb1 Yb2 59.826(6) 8_554 16_554 ?
Yb1 Yb1 Yb2 120.363(8) 10_565 16_554 ?
Yb2 Yb1 Yb2 177.779(8) 14_455 16_554 ?
Se2 Yb1 Yb2 137.290(11) 14_455 . ?
Se1 Yb1 Yb2 90.112(11) 8_554 . ?
Se2 Yb1 Yb2 43.541(10) . . ?
Se3 Yb1 Yb2 44.910(9) 12 . ?
Se2 Yb1 Yb2 133.037(11) 8_554 . ?
Se3 Yb1 Yb2 87.364(11) 14_455 . ?
Yb2 Yb1 Yb2 120.031(8) 8_554 . ?
Yb1 Yb1 Yb2 176.122(10) 10_565 . ?
Yb2 Yb1 Yb2 119.683(6) 14_455 . ?
Yb2 Yb1 Yb2 60.231(7) 16_554 . ?
Se2 Yb1 Yb1 91.006(10) 14_455 6_455 ?
Se1 Yb1 Yb1 136.080(12) 8_554 6_455 ?
Se2 Yb1 Yb1 43.832(10) . 6_455 ?
Se3 Yb1 Yb1 88.378(11) 12 6_455 ?
Se2 Yb1 Yb1 134.399(11) 8_554 6_455 ?
Se3 Yb1 Yb1 43.823(9) 14_455 6_455 ?
Yb2 Yb1 Yb1 177.378(8) 8_554 6_455 ?
Yb1 Yb1 Yb1 120.630(7) 10_565 6_455 ?
Yb2 Yb1 Yb1 61.131(5) 14_455 6_455 ?
Yb2 Yb1 Yb1 118.803(8) 16_554 6_455 ?
Yb2 Yb1 Yb1 58.576(7) . 6_455 ?
Se1 Yb2 Se2 179.602(16) 11 . ?
Se1 Yb2 Se1 89.868(18) 11 . ?
Se2 Yb2 Se1 90.333(14) . . ?
Se1 Yb2 Se3 91.685(14) 11 12 ?
Se2 Yb2 Se3 88.660(14) . 12 ?
Se1 Yb2 Se3 89.806(14) . 12 ?
Se1 Yb2 Se3 88.727(14) 11 9_554 ?
Se2 Yb2 Se3 91.075(14) . 9_554 ?
Se1 Yb2 Se3 178.489(16) . 9_554 ?
Se3 Yb2 Se3 89.680(13) 12 9_554 ?
Se1 Yb2 Se3 90.134(14) 11 . ?
Se2 Yb2 Se3 89.512(14) . . ?
Se1 Yb2 Se3 93.018(15) . . ?
Se3 Yb2 Se3 176.645(19) 12 . ?
Se3 Yb2 Se3 87.542(15) 9_554 . ?
Se1 Yb2 Yb1 134.713(13) 11 6_455 ?
Se2 Yb2 Yb1 45.475(10) . 6_455 ?
Se1 Yb2 Yb1 44.894(9) . 6_455 ?
Se3 Yb2 Yb1 90.357(11) 12 6_455 ?
Se3 Yb2 Yb1 136.530(12) 9_554 6_455 ?
Se3 Yb2 Yb1 90.366(11) . 6_455 ?
Se1 Yb2 Yb3 44.935(9) 11 . ?
Se2 Yb2 Yb3 135.260(12) . . ?
Se1 Yb2 Yb3 44.941(9) . . ?
Se3 Yb2 Yb3 91.695(11) 12 . ?
Se3 Yb2 Yb3 133.661(12) 9_554 . ?
Se3 Yb2 Yb3 91.584(11) . . ?
Yb1 Yb2 Yb3 89.788(6) 6_455 . ?
Se1 Yb2 Yb2 89.936(10) 11 12 ?
Se2 Yb2 Yb2 90.448(13) . 12 ?
Se1 Yb2 Yb2 44.115(9) . 12 ?
Se3 Yb2 Yb2 45.714(11) 12 12 ?
Se3 Yb2 Yb2 135.313(14) 9_554 12 ?
Se3 Yb2 Yb2 137.132(13) . 12 ?
Yb1 Yb2 Yb2 60.756(8) 6_455 12 ?
Yb3 Yb2 Yb2 60.0 . 12 ?
Se1 Yb2 Yb2 44.596(9) 11 11 ?
Se2 Yb2 Yb2 135.055(14) . 11 ?
Se1 Yb2 Yb2 90.875(10) . 11 ?
Se3 Yb2 Yb2 136.269(13) 12 11 ?
Se3 Yb2 Yb2 88.515(12) 9_554 11 ?
Se3 Yb2 Yb2 45.561(10) . 11 ?
Yb1 Yb2 Yb2 119.497(10) 6_455 11 ?
Yb3 Yb2 Yb2 60.0 . 11 ?
Yb2 Yb2 Yb2 120.0 12 11 ?
Se1 Yb2 Yb1 135.855(12) 11 15 ?
Se2 Yb2 Yb1 43.792(9) . 15 ?
Se1 Yb2 Yb1 91.966(11) . 15 ?
Se3 Yb2 Yb1 132.409(12) 12 15 ?
Se3 Yb2 Yb1 89.430(11) 9_554 15 ?
Se3 Yb2 Yb1 45.722(9) . 15 ?
Yb1 Yb2 Yb1 59.860(7) 6_455 15 ?
Yb3 Yb2 Yb1 121.550(7) . 15 ?
Yb2 Yb2 Yb1 120.566(11) 12 15 ?
Yb2 Yb2 Yb1 91.266(9) 11 15 ?
Se1 Yb2 Yb1 44.091(9) 11 16_554 ?
Se2 Yb2 Yb1 135.718(13) . 16_554 ?
Se1 Yb2 Yb1 133.935(12) . 16_554 ?
Se3 Yb2 Yb1 90.172(11) 12 16_554 ?
Se3 Yb2 Yb1 44.647(10) 9_554 16_554 ?
Se3 Yb2 Yb1 89.173(11) . 16_554 ?
Yb1 Yb2 Yb1 178.712(9) 6_455 16_554 ?
Yb3 Yb2 Yb1 89.023(6) . 16_554 ?
Yb2 Yb2 Yb1 118.962(10) 12 16_554 ?
Yb2 Yb2 Yb1 59.417(8) 11 16_554 ?
Yb1 Yb2 Yb1 120.462(8) 15 16_554 ?
Se1 Yb3 Se1 91.275(11) 10 12 ?
Se1 Yb3 Se1 180.00(2) 10 . ?
Se1 Yb3 Se1 88.725(11) 12 . ?
Se1 Yb3 Se1 88.725(11) 10 2 ?
Se1 Yb3 Se1 88.725(11) 12 2 ?
Se1 Yb3 Se1 91.275(11) . 2 ?
Se1 Yb3 Se1 91.276(11) 10 11 ?
Se1 Yb3 Se1 91.275(11) 12 11 ?
Se1 Yb3 Se1 88.724(11) . 11 ?
Se1 Yb3 Se1 180.00(3) 2 11 ?
Se1 Yb3 Se1 88.725(11) 10 3 ?
Se1 Yb3 Se1 180.000(19) 12 3 ?
Se1 Yb3 Se1 91.275(11) . 3 ?
Se1 Yb3 Se1 91.276(11) 2 3 ?
Se1 Yb3 Se1 88.725(11) 11 3 ?
Se1 Yb3 Yb2 44.610(9) 10 10 ?
Se1 Yb3 Yb2 89.363(9) 12 10 ?
Se1 Yb3 Yb2 135.390(9) . 10 ?
Se1 Yb3 Yb2 44.122(9) 2 10 ?
Se1 Yb3 Yb2 135.878(9) 11 10 ?
Se1 Yb3 Yb2 90.637(9) 3 10 ?
Se1 Yb3 Yb2 90.637(9) 10 2 ?
Se1 Yb3 Yb2 44.122(9) 12 2 ?
Se1 Yb3 Yb2 89.363(9) . 2 ?
Se1 Yb3 Yb2 44.610(9) 2 2 ?
Se1 Yb3 Yb2 135.390(9) 11 2 ?
Se1 Yb3 Yb2 135.878(9) 3 2 ?
Yb2 Yb3 Yb2 60.0 10 2 ?
Se1 Yb3 Yb2 135.390(9) 10 . ?
Se1 Yb3 Yb2 90.637(9) 12 . ?
Se1 Yb3 Yb2 44.610(9) . . ?
Se1 Yb3 Yb2 135.878(9) 2 . ?
Se1 Yb3 Yb2 44.122(9) 11 . ?
Se1 Yb3 Yb2 89.363(9) 3 . ?
Yb2 Yb3 Yb2 180.000(5) 10 . ?
Yb2 Yb3 Yb2 120.0 2 . ?
Se1 Yb3 Yb2 89.363(9) 10 11 ?
Se1 Yb3 Yb2 135.878(9) 12 11 ?
Se1 Yb3 Yb2 90.637(9) . 11 ?
Se1 Yb3 Yb2 135.390(9) 2 11 ?
Se1 Yb3 Yb2 44.610(9) 11 11 ?
Se1 Yb3 Yb2 44.122(9) 3 11 ?
Yb2 Yb3 Yb2 120.0 10 11 ?
Yb2 Yb3 Yb2 180.000(4) 2 11 ?
Yb2 Yb3 Yb2 60.0 . 11 ?
Se1 Yb3 Yb2 135.878(9) 10 12 ?
Se1 Yb3 Yb2 44.610(9) 12 12 ?
Se1 Yb3 Yb2 44.122(9) . 12 ?
Se1 Yb3 Yb2 90.637(9) 2 12 ?
Se1 Yb3 Yb2 89.363(9) 11 12 ?
Se1 Yb3 Yb2 135.390(9) 3 12 ?
Yb2 Yb3 Yb2 120.0 10 12 ?
Yb2 Yb3 Yb2 60.0 2 12 ?
Yb2 Yb3 Yb2 60.0 . 12 ?
Yb2 Yb3 Yb2 120.0 11 12 ?
Se1 Yb3 Yb2 44.122(9) 10 3 ?
Se1 Yb3 Yb2 135.390(9) 12 3 ?
Se1 Yb3 Yb2 135.878(9) . 3 ?
Se1 Yb3 Yb2 89.363(9) 2 3 ?
Se1 Yb3 Yb2 90.637(9) 11 3 ?
Se1 Yb3 Yb2 44.610(9) 3 3 ?
Yb2 Yb3 Yb2 60.0 10 3 ?
Yb2 Yb3 Yb2 120.0 2 3 ?
Yb2 Yb3 Yb2 120.0 . 3 ?
Yb2 Yb3 Yb2 60.0 11 3 ?
Yb2 Yb3 Yb2 180.000(5) 12 3 ?
Mn2 Se1 Yb2 0.000(10) 12 12 ?
Mn2 Se1 Yb2 91.289(12) 12 . ?
Yb2 Se1 Yb2 91.289(12) 12 . ?
Mn2 Se1 Mn1 92.335(14) 12 6_455 ?
Yb2 Se1 Mn1 92.335(14) 12 6_455 ?
Yb2 Se1 Mn1 90.259(14) . 6_455 ?
Mn2 Se1 Yb1 92.335(14) 12 6_455 ?
Yb2 Se1 Yb1 92.335(14) 12 6_455 ?
Yb2 Se1 Yb1 90.259(14) . 6_455 ?
Mn1 Se1 Yb1 0.000(10) 6_455 6_455 ?
Mn2 Se1 Yb3 90.943(13) 12 . ?
Yb2 Se1 Yb3 90.943(13) 12 . ?
Yb2 Se1 Yb3 90.450(13) . . ?
Mn1 Se1 Yb3 176.629(17) 6_455 . ?
Yb1 Se1 Yb3 176.629(17) 6_455 . ?
Mn2 Se1 Cs1 135.257(14) 12 . ?
Yb2 Se1 Cs1 135.257(14) 12 . ?
Yb2 Se1 Cs1 133.453(14) . . ?
Mn1 Se1 Cs1 87.859(11) 6_455 . ?
Yb1 Se1 Cs1 87.859(11) 6_455 . ?
Yb3 Se1 Cs1 89.261(11) . . ?
Mn1 Se2 Yb1 0.000(11) 15 15 ?
Mn1 Se2 Yb2 92.382(14) 15 . ?
Yb1 Se2 Yb2 92.382(14) 15 . ?
Mn1 Se2 Yb1 174.322(19) 15 . ?
Yb1 Se2 Yb1 174.322(19) 15 . ?
Yb2 Se2 Yb1 92.315(14) . . ?
Mn1 Se2 Mn1 90.469(13) 15 6_455 ?
Yb1 Se2 Mn1 90.469(13) 15 6_455 ?
Yb2 Se2 Mn1 90.075(14) . 6_455 ?
Yb1 Se2 Mn1 92.714(14) . 6_455 ?
Mn1 Se2 Yb1 90.469(13) 15 6_455 ?
Yb1 Se2 Yb1 90.469(13) 15 6_455 ?
Yb2 Se2 Yb1 90.075(14) . 6_455 ?
Yb1 Se2 Yb1 92.714(14) . 6_455 ?
Mn1 Se2 Yb1 0.000(15) 6_455 6_455 ?
Mn1 Se2 Cs1 87.419(11) 15 7_554 ?
Yb1 Se2 Cs1 87.419(11) 15 7_554 ?
Yb2 Se2 Cs1 135.239(14) . 7_554 ?
Yb1 Se2 Cs1 86.999(11) . 7_554 ?
Mn1 Se2 Cs1 134.680(14) 6_455 7_554 ?
Yb1 Se2 Cs1 134.680(14) 6_455 7_554 ?
Mn1 Se3 Yb1 0.000(11) 11 11 ?
Mn1 Se3 Mn2 90.567(13) 11 11 ?
Yb1 Se3 Mn2 90.567(13) 11 11 ?
Mn1 Se3 Yb2 90.567(13) 11 11 ?
Yb1 Se3 Yb2 90.567(13) 11 11 ?
Mn2 Se3 Yb2 0.000(11) 11 11 ?
Mn1 Se3 Mn2 90.185(13) 11 5 ?
Yb1 Se3 Mn2 90.185(13) 11 5 ?
Mn2 Se3 Mn2 90.322(13) 11 5 ?
Yb2 Se3 Mn2 90.322(13) 11 5 ?
Mn1 Se3 Yb2 90.185(13) 11 5 ?
Yb1 Se3 Yb2 90.185(13) 11 5 ?
Mn2 Se3 Yb2 90.322(13) 11 5 ?
Yb2 Se3 Yb2 90.322(13) 11 5 ?
Mn2 Se3 Yb2 0.000(14) 5 5 ?
Mn1 Se3 Yb2 92.840(14) 11 . ?
Yb1 Se3 Yb2 92.840(14) 11 . ?
Mn2 Se3 Yb2 88.725(14) 11 . ?
Yb2 Se3 Yb2 88.725(14) 11 . ?
Mn2 Se3 Yb2 176.838(19) 5 . ?
Yb2 Se3 Yb2 176.838(19) 5 . ?
Mn1 Se3 Mn1 91.477(12) 11 15 ?
Yb1 Se3 Mn1 91.477(12) 11 15 ?
Mn2 Se3 Mn1 176.957(18) 11 15 ?
Yb2 Se3 Mn1 176.957(18) 11 15 ?
Mn2 Se3 Mn1 91.925(14) 5 15 ?
Yb2 Se3 Mn1 91.925(14) 5 15 ?
Yb2 Se3 Mn1 88.922(13) . 15 ?
Mn1 Se3 Yb1 91.477(12) 11 15 ?
Yb1 Se3 Yb1 91.477(12) 11 15 ?
Mn2 Se3 Yb1 176.957(18) 11 15 ?
Yb2 Se3 Yb1 176.957(18) 11 15 ?
Mn2 Se3 Yb1 91.925(14) 5 15 ?
Yb2 Se3 Yb1 91.925(14) 5 15 ?
Yb2 Se3 Yb1 88.922(13) . 15 ?
Mn1 Se3 Yb1 0.000(10) 15 15 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.448
_refine_diff_density_min         -3.361
_refine_diff_density_rms         0.473


