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#$Date: 2016-03-23 16:45:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179392 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/89/4328911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4328911
loop_
_publ_author_name
'Hua Lin'
'Long-Hua Li'
'Ling Chen'
_publ_section_title
;
 Diverse Closed Cavities in Condensed Rare Earth Metal-Chalcogenide
 Matrixes: Cs[Lu7Q11] and (ClCs6)[RE21Q34] (RE = Dy, Ho; Q = S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4588
_journal_page_last               4596
_journal_paper_doi               10.1021/ic202494w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Cl Cs6 Ho21 Se34'
_chemical_formula_sum            'Cl Cs6 Ho21 Se34'
_chemical_formula_weight         6981.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.604(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.662(17)
_cell_length_b                   20.173(15)
_cell_length_c                   13.419(13)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7986
_cell_volume                     3736(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    41.420
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    6.205
_exptl_crystal_description       Block
_exptl_crystal_F_000             5820
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.613
_refine_ls_extinction_coef       0.000125(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2863
_reflns_number_total             3373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202494w_si_001_6.cif
_cod_data_source_block           ClCs6Ho21Se34
_cod_database_code               4328911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Cs1 Cs 0.42688(8) 0.37925(5) 0.27386(10) 0.0251(3) Uani 1 1 d .
Cs2 Cs 0.27370(11) 0.5000 0.41976(14) 0.0257(3) Uani 1 2 d S
Ho1 Ho 0.0000 0.30102(4) 0.0000 0.0049(2) Uani 1 2 d S
Ho2 Ho 0.25337(4) 0.20750(3) 0.24934(6) 0.00447(17) Uani 1 1 d .
Ho3 Ho 0.12834(4) 0.29889(3) 0.37693(5) 0.00468(18) Uani 1 1 d .
Ho4 Ho 0.0000 0.09881(4) 0.0000 0.0046(2) Uani 1 2 d S
Ho5 Ho 0.36532(5) 0.10183(3) 0.10837(6) 0.00439(17) Uani 1 1 d .
Ho6 Ho 0.5000 0.10098(4) 0.5000 0.0050(2) Uani 1 2 d S
Ho7 Ho 0.0000 0.5000 0.0000 0.0048(3) Uani 1 4 d S
Ho8 Ho 0.24347(6) 0.0000 0.25440(8) 0.0044(2) Uani 1 2 d S
Se1 Se 0.18687(14) 0.5000 0.06467(18) 0.0075(4) Uani 1 2 d S
Se2 Se 0.05880(14) 0.0000 0.18436(17) 0.0063(4) Uani 1 2 d S
Se3 Se 0.18828(9) 0.10022(6) 0.07155(12) 0.0044(3) Uani 1 1 d .
Se4 Se 0.18533(10) 0.30079(7) 0.06288(14) 0.0128(3) Uani 1 1 d .
Se5 Se 0.06790(10) 0.20139(6) 0.18724(12) 0.0047(3) Uani 1 1 d .
Se6 Se 0.43916(10) 0.19616(6) 0.31076(12) 0.0049(3) Uani 1 1 d .
Se7 Se 0.31321(10) 0.30050(6) 0.44200(12) 0.0064(3) Uani 1 1 d .
Se8 Se 0.31590(10) 0.10289(6) 0.43751(12) 0.0054(3) Uani 1 1 d .
Se9 Se 0.05477(10) 0.40022(6) 0.18454(12) 0.0045(3) Uani 1 1 d .
Se10 Se 0.42898(14) 0.0000 0.30777(17) 0.0039(4) Uani 1 2 d S
Cl1 Cl 0.5000 0.5000 0.5000 0.031(2) Uani 1 4 d S
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'
Se Se -0.0929 2.2259 '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'
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
Cl1 Cs1 Se4 126.55(5) . .
Cl1 Cs1 Se6 128.73(6) . .
Se4 Cs1 Se6 67.64(4) . .
Cl1 Cs1 Se5 128.87(6) . 8
Se4 Cs1 Se5 104.57(8) . 8
Se6 Cs1 Se5 67.15(4) . 8
Cl1 Cs1 Se3 128.77(6) . 7
Se4 Cs1 Se3 67.87(4) . 7
Se6 Cs1 Se3 102.50(4) . 7
Se5 Cs1 Se3 67.28(6) 8 7
Cl1 Cs1 Se7 82.31(6) . 2_656
Se4 Cs1 Se7 130.10(6) . 2_656
Se6 Cs1 Se7 62.96(4) . 2_656
Se5 Cs1 Se7 62.23(8) 8 2_656
Se3 Cs1 Se7 129.20(5) 7 2_656
Cl1 Cs1 Se2 82.36(6) . 3
Se4 Cs1 Se2 129.45(7) . 3
Se6 Cs1 Se2 130.02(5) . 3
Se5 Cs1 Se2 63.08(6) 8 3
Se3 Cs1 Se2 62.20(5) 7 3
Se7 Cs1 Se2 89.50(8) 2_656 3
Cl1 Cs1 Se1 80.97(5) . .
Se4 Cs1 Se1 61.66(7) . .
Se6 Cs1 Se1 128.98(5) . .
Se5 Cs1 Se1 130.68(7) 8 .
Se3 Cs1 Se1 63.73(4) 7 .
Se7 Cs1 Se1 163.27(4) 2_656 .
Se2 Cs1 Se1 88.85(8) 3 .
Cl1 Cs1 Se7 80.51(6) . .
Se4 Cs1 Se7 62.26(8) . .
Se6 Cs1 Se7 63.62(4) . .
Se5 Cs1 Se7 130.32(6) 8 .
Se3 Cs1 Se7 129.82(6) 7 .
Se7 Cs1 Se7 89.23(9) 2_656 .
Se2 Cs1 Se7 162.83(4) 3 .
Se1 Cs1 Se7 87.46(8) . .
Cl1 Cs1 Ho5 118.58(5) . 7
Se4 Cs1 Ho5 37.28(4) . 7
Se6 Cs1 Ho5 99.62(3) . 7
Se5 Cs1 Ho5 101.38(9) 8 7
Se3 Cs1 Ho5 39.22(5) 7 7
Se7 Cs1 Ho5 159.09(4) 2_656 7
Se2 Cs1 Ho5 94.27(8) 3 7
Se1 Cs1 Ho5 37.61(4) . 7
Se7 Cs1 Ho5 93.01(9) . 7
Cl1 Cs1 Ho2 118.14(5) . .
Se4 Cs1 Ho2 37.43(4) . .
Se6 Cs1 Ho2 39.16(4) . .
Se5 Cs1 Ho2 101.47(6) 8 .
Se3 Cs1 Ho2 100.11(4) 7 .
Se7 Cs1 Ho2 95.01(7) 2_656 .
Se2 Cs1 Ho2 159.40(4) 3 .
Se1 Cs1 Ho2 92.36(8) . .
Se7 Cs1 Ho2 37.65(3) . .
Ho5 Cs1 Ho2 74.71(6) 7 .
Cl1 Cs1 Ho4 119.69(6) . 7
Se4 Cs1 Ho4 101.19(8) . 7
Se6 Cs1 Ho4 100.34(3) . 7
Se5 Cs1 Ho4 38.53(3) 8 7
Se3 Cs1 Ho4 37.77(6) 7 7
Se7 Cs1 Ho4 94.11(9) 2_656 7
Se2 Cs1 Ho4 37.33(3) 3 7
Se1 Cs1 Ho4 94.65(7) . 7
Se7 Cs1 Ho4 159.79(4) . 7
Ho5 Cs1 Ho4 76.99(9) 7 7
Ho2 Cs1 Ho4 122.14(4) . 7
Cl1 Cs2 Se9 131.26(6) . .
Cl1 Cs2 Se9 131.26(6) . 6_565
Se9 Cs2 Se9 65.79(7) . 6_565
Cl1 Cs2 Se8 128.01(5) . 4_556
Se9 Cs2 Se8 100.71(9) . 4_556
Se9 Cs2 Se8 65.72(8) 6_565 4_556
Cl1 Cs2 Se8 128.01(5) . 7_556
Se9 Cs2 Se8 65.72(8) . 7_556
Se9 Cs2 Se8 100.71(9) 6_565 7_556
Se8 Cs2 Se8 66.68(7) 4_556 7_556
Cl1 Cs2 Se1 83.06(4) . .
Se9 Cs2 Se1 64.14(5) . .
Se9 Cs2 Se1 64.14(5) 6_565 .
Se8 Cs2 Se1 129.41(5) 4_556 .
Se8 Cs2 Se1 129.41(5) 7_556 .
Cl1 Cs2 Se7 82.17(3) . .
Se9 Cs2 Se7 64.20(5) . .
Se9 Cs2 Se7 129.83(5) 6_565 .
Se8 Cs2 Se7 127.89(5) 4_556 .
Se8 Cs2 Se7 61.68(4) 7_556 .
Se1 Cs2 Se7 90.46(3) . .
Cl1 Cs2 Se7 82.17(3) . 6_565
Se9 Cs2 Se7 129.83(5) . 6_565
Se9 Cs2 Se7 64.20(5) 6_565 6_565
Se8 Cs2 Se7 61.68(4) 4_556 6_565
Se8 Cs2 Se7 127.89(5) 7_556 6_565
Se1 Cs2 Se7 90.46(3) . 6_565
Se7 Cs2 Se7 164.09(6) . 6_565
Cl1 Cs2 Se2 80.70(5) . 7_556
Se9 Cs2 Se2 128.27(4) . 7_556
Se9 Cs2 Se2 128.27(4) 6_565 7_556
Se8 Cs2 Se2 62.76(7) 4_556 7_556
Se8 Cs2 Se2 62.76(7) 7_556 7_556
Se1 Cs2 Se2 163.77(6) . 7_556
Se7 Cs2 Se2 87.34(3) . 7_556
Se7 Cs2 Se2 87.34(3) 6_565 7_556
Cl1 Cs2 Ho8 117.38(5) . 7_556
Se9 Cs2 Ho8 99.10(7) . 7_556
Se9 Cs2 Ho8 99.10(7) 6_565 7_556
Se8 Cs2 Ho8 38.32(3) 4_556 7_556
Se8 Cs2 Ho8 38.32(3) 7_556 7_556
Se1 Cs2 Ho8 159.56(6) . 7_556
Se7 Cs2 Ho8 92.33(3) . 7_556
Se7 Cs2 Ho8 92.33(3) 6_565 7_556
Se2 Cs2 Ho8 36.67(6) 7_556 7_556
Cl1 Cs2 Ho7 120.88(7) . .
Se9 Cs2 Ho7 38.32(3) . .
Se9 Cs2 Ho7 38.32(3) 6_565 .
Se8 Cs2 Ho7 99.70(9) 4_556 .
Se8 Cs2 Ho7 99.70(9) 7_556 .
Se1 Cs2 Ho7 37.82(6) . .
Se7 Cs2 Ho7 95.23(3) . .
Se7 Cs2 Ho7 95.23(3) 6_565 .
Se2 Cs2 Ho7 158.41(5) 7_556 .
Ho8 Cs2 Ho7 121.74(9) 7_556 .
Cl1 Cs2 Ho3 119.02(4) . .
Se9 Cs2 Ho3 38.48(4) . .
Se9 Cs2 Ho3 99.60(7) 6_565 .
Se8 Cs2 Ho3 99.72(6) 4_556 .
Se8 Cs2 Ho3 37.62(4) 7_556 .
Se1 Cs2 Ho3 94.67(3) . .
Se7 Cs2 Ho3 36.85(5) . .
Se7 Cs2 Ho3 158.63(5) 6_565 .
Se2 Cs2 Ho3 93.20(3) 7_556 .
Ho8 Cs2 Ho3 75.91(3) 7_556 .
Ho7 Cs2 Ho3 76.74(4) . .
Se4 Ho1 Se4 179.81(7) 2 .
Se4 Ho1 Se5 87.91(4) 2 2
Se4 Ho1 Se5 91.96(5) . 2
Se4 Ho1 Se5 91.96(5) 2 .
Se4 Ho1 Se5 87.91(4) . .
Se5 Ho1 Se5 89.66(9) 2 .
Se4 Ho1 Se9 87.85(4) 2 .
Se4 Ho1 Se9 92.28(4) . .
Se5 Ho1 Se9 175.74(4) 2 .
Se5 Ho1 Se9 90.06(8) . .
Se4 Ho1 Se9 92.28(4) 2 2
Se4 Ho1 Se9 87.85(4) . 2
Se5 Ho1 Se9 90.06(8) 2 2
Se5 Ho1 Se9 175.74(4) . 2
Se9 Ho1 Se9 90.53(9) . 2
Se4 Ho2 Se7 94.62(9) . .
Se4 Ho2 Se5 89.62(5) . .
Se7 Ho2 Se5 90.10(4) . .
Se4 Ho2 Se6 95.11(5) . .
Se7 Ho2 Se6 94.77(5) . .
Se5 Ho2 Se6 172.91(5) . .
Se4 Ho2 Se3 92.22(8) . .
Se7 Ho2 Se3 172.18(4) . .
Se5 Ho2 Se3 86.16(4) . .
Se6 Ho2 Se3 88.38(4) . .
Se4 Ho2 Se8 176.56(5) . .
Se7 Ho2 Se8 87.98(8) . .
Se5 Ho2 Se8 88.12(4) . .
Se6 Ho2 Se8 86.91(4) . .
Se3 Ho2 Se8 85.04(8) . .
Se4 Ho2 Cs1 55.11(5) . .
Se7 Ho2 Cs1 64.60(5) . .
Se5 Ho2 Cs1 131.64(5) . .
Se6 Ho2 Cs1 55.39(5) . .
Se3 Ho2 Cs1 122.78(5) . .
Se8 Ho2 Cs1 128.23(5) . .
Se7 Ho3 Se7 90.62(4) 7_556 .
Se7 Ho3 Se8 90.02(8) 7_556 7_556
Se7 Ho3 Se8 91.12(4) . 7_556
Se7 Ho3 Se5 90.62(8) 7_556 .
Se7 Ho3 Se5 90.03(4) . .
Se8 Ho3 Se5 178.68(4) 7_556 .
Se7 Ho3 Se6 91.21(4) 7_556 8_455
Se7 Ho3 Se6 177.35(4) . 8_455
Se8 Ho3 Se6 86.95(4) 7_556 8_455
Se5 Ho3 Se6 91.87(4) . 8_455
Se7 Ho3 Se9 176.07(5) 7_556 .
Se7 Ho3 Se9 93.28(4) . .
Se8 Ho3 Se9 90.38(8) 7_556 .
Se5 Ho3 Se9 88.91(8) . .
Se6 Ho3 Se9 84.91(4) 8_455 .
Se7 Ho3 Ho3 45.32(4) 7_556 7_556
Se7 Ho3 Ho3 45.30(5) . 7_556
Se8 Ho3 Ho3 90.81(6) 7_556 7_556
Se5 Ho3 Ho3 90.46(6) . 7_556
Se6 Ho3 Ho3 136.50(6) 8_455 7_556
Se9 Ho3 Ho3 138.57(5) . 7_556
Se7 Ho3 Cs1 60.10(5) 7_556 8_455
Se7 Ho3 Cs1 129.17(5) . 8_455
Se8 Ho3 Cs1 125.96(5) 7_556 8_455
Se5 Ho3 Cs1 53.53(4) . 8_455
Se6 Ho3 Cs1 53.47(5) 8_455 8_455
Se9 Ho3 Cs1 116.73(5) . 8_455
Ho3 Ho3 Cs1 95.44(7) 7_556 8_455
Se7 Ho3 Cs2 129.92(5) 7_556 .
Se7 Ho3 Cs2 60.32(4) . .
Se8 Ho3 Cs2 54.42(5) 7_556 .
Se5 Ho3 Cs2 125.79(5) . .
Se6 Ho3 Cs2 117.04(5) 8_455 .
Se9 Ho3 Cs2 52.97(5) . .
Ho3 Ho3 Cs2 95.97(7) 7_556 .
Cs1 Ho3 Cs2 168.57(3) 8_455 .
Se2 Ho4 Se2 90.14(9) 5 .
Se2 Ho4 Se3 90.93(5) 5 .
Se2 Ho4 Se3 89.88(5) . .
Se2 Ho4 Se3 89.88(5) 5 2
Se2 Ho4 Se3 90.93(5) . 2
Se3 Ho4 Se3 178.85(6) . 2
Se2 Ho4 Se5 176.99(5) 5 .
Se2 Ho4 Se5 91.00(8) . .
Se3 Ho4 Se5 86.28(4) . .
Se3 Ho4 Se5 92.89(4) 2 .
Se2 Ho4 Se5 91.00(8) 5 2
Se2 Ho4 Se5 176.99(5) . 2
Se3 Ho4 Se5 92.89(4) . 2
Se3 Ho4 Se5 86.28(4) 2 2
Se5 Ho4 Se5 87.98(9) . 2
Se2 Ho4 Ho8 44.26(5) 5 5
Se2 Ho4 Ho8 90.45(6) . 5
Se3 Ho4 Ho8 135.19(5) . 5
Se3 Ho4 Ho8 45.62(5) 2 5
Se5 Ho4 Ho8 138.51(4) . 5
Se5 Ho4 Ho8 88.43(6) 2 5
Se2 Ho4 Ho8 90.45(6) 5 .
Se2 Ho4 Ho8 44.26(5) . .
Se3 Ho4 Ho8 45.62(5) . .
Se3 Ho4 Ho8 135.19(5) 2 .
Se5 Ho4 Ho8 88.43(6) . .
Se5 Ho4 Ho8 138.51(4) 2 .
Ho8 Ho4 Ho8 119.80(6) 5 .
Se2 Ho4 Cs1 129.28(6) 5 8_455
Se2 Ho4 Cs1 60.16(6) . 8_455
Se3 Ho4 Cs1 125.65(5) . 8_455
Se3 Ho4 Cs1 54.22(5) 2 8_455
Se5 Ho4 Cs1 53.60(5) . 8_455
Se5 Ho4 Cs1 117.09(6) 2 8_455
Ho8 Ho4 Cs1 92.39(8) 5 8_455
Ho8 Ho4 Cs1 93.12(8) . 8_455
Se2 Ho4 Cs1 60.16(6) 5 7
Se2 Ho4 Cs1 129.28(6) . 7
Se3 Ho4 Cs1 54.22(5) . 7
Se3 Ho4 Cs1 125.65(5) 2 7
Se5 Ho4 Cs1 117.09(6) . 7
Se5 Ho4 Cs1 53.60(5) 2 7
Ho8 Ho4 Cs1 93.12(8) 5 7
Ho8 Ho4 Cs1 92.39(8) . 7
Cs1 Ho4 Cs1 168.99(3) 8_455 7
Se4 Ho5 Se1 93.72(9) 7 7
Se4 Ho5 Se9 90.41(4) 7 8
Se1 Ho5 Se9 89.55(5) 7 8
Se4 Ho5 Se3 96.62(5) 7 .
Se1 Ho5 Se3 95.19(5) 7 .
Se9 Ho5 Se3 171.24(5) 8 .
Se4 Ho5 Se6 92.09(9) 7 .
Se1 Ho5 Se6 172.74(5) 7 .
Se9 Ho5 Se6 86.05(4) 8 .
Se3 Ho5 Se6 88.47(5) . .
Se4 Ho5 Se10 176.85(5) 7 .
Se1 Ho5 Se10 89.05(8) 7 .
Se9 Ho5 Se10 88.11(5) 8 .
Se3 Ho5 Se10 84.61(5) . .
Se6 Ho5 Se10 85.03(8) . .
Se4 Ho5 Cs1 55.49(5) 7 7
Se1 Ho5 Cs1 64.12(6) 7 7
Se9 Ho5 Cs1 132.40(6) 8 7
Se3 Ho5 Cs1 56.34(7) . 7
Se6 Ho5 Cs1 122.99(5) . 7
Se10 Ho5 Cs1 127.33(6) . 7
Se8 Ho6 Se8 178.43(6) 2_656 .
Se8 Ho6 Se6 90.12(4) 2_656 2_656
Se8 Ho6 Se6 88.80(4) . 2_656
Se8 Ho6 Se6 88.80(4) 2_656 .
Se8 Ho6 Se6 90.12(4) . .
Se6 Ho6 Se6 93.73(9) 2_656 .
Se8 Ho6 Se10 93.05(5) 2_656 .
Se8 Ho6 Se10 88.06(5) . .
Se6 Ho6 Se10 176.38(4) 2_656 .
Se6 Ho6 Se10 88.09(8) . .
Se8 Ho6 Se10 88.06(5) 2_656 5_656
Se8 Ho6 Se10 93.05(5) . 5_656
Se6 Ho6 Se10 88.09(8) 2_656 5_656
Se6 Ho6 Se10 176.38(4) . 5_656
Se10 Ho6 Se10 90.28(9) . 5_656
Se1 Ho7 Se1 180.0 . 5_565
Se1 Ho7 Se9 88.01(4) . 2
Se1 Ho7 Se9 91.99(4) 5_565 2
Se1 Ho7 Se9 91.99(4) . 6_565
Se1 Ho7 Se9 88.01(4) 5_565 6_565
Se9 Ho7 Se9 180.0 2 6_565
Se1 Ho7 Se9 91.99(4) . .
Se1 Ho7 Se9 88.01(4) 5_565 .
Se9 Ho7 Se9 90.19(9) 2 .
Se9 Ho7 Se9 89.81(9) 6_565 .
Se1 Ho7 Se9 88.01(4) . 5_565
Se1 Ho7 Se9 91.99(4) 5_565 5_565
Se9 Ho7 Se9 89.81(9) 2 5_565
Se9 Ho7 Se9 90.19(9) 6_565 5_565
Se9 Ho7 Se9 180.00(4) . 5_565
Se1 Ho7 Cs2 120.50(7) . 5_565
Se1 Ho7 Cs2 59.50(7) 5_565 5_565
Se9 Ho7 Cs2 53.70(5) 2 5_565
Se9 Ho7 Cs2 126.30(5) 6_565 5_565
Se9 Ho7 Cs2 126.30(5) . 5_565
Se9 Ho7 Cs2 53.70(5) 5_565 5_565
Se1 Ho7 Cs2 59.50(7) . .
Se1 Ho7 Cs2 120.50(7) 5_565 .
Se9 Ho7 Cs2 126.30(5) 2 .
Se9 Ho7 Cs2 53.70(5) 6_565 .
Se9 Ho7 Cs2 53.70(5) . .
Se9 Ho7 Cs2 126.30(5) 5_565 .
Cs2 Ho7 Cs2 180.0 5_565 .
Se2 Ho8 Se8 95.33(4) . .
Se2 Ho8 Se8 95.33(4) . 6
Se8 Ho8 Se8 93.96(9) . 6
Se2 Ho8 Se3 90.58(4) . 6
Se8 Ho8 Se3 173.80(5) . 6
Se8 Ho8 Se3 87.35(8) 6 6
Se2 Ho8 Se3 90.58(4) . .
Se8 Ho8 Se3 87.35(8) . .
Se8 Ho8 Se3 173.80(5) 6 .
Se3 Ho8 Se3 90.71(9) 6 .
Se2 Ho8 Se10 175.84(6) . .
Se8 Ho8 Se10 87.50(5) . .
Se8 Ho8 Se10 87.50(5) 6 .
Se3 Ho8 Se10 86.50(4) 6 .
Se3 Ho8 Se10 86.50(4) . .
Se2 Ho8 Ho4 45.24(5) . 5
Se8 Ho8 Ho4 140.52(5) . 5
Se8 Ho8 Ho4 92.21(6) 6 5
Se3 Ho8 Ho4 45.34(5) 6 5
Se3 Ho8 Ho4 90.61(6) . 5
Se10 Ho8 Ho4 131.74(6) . 5
Se2 Ho8 Ho4 45.24(5) . .
Se8 Ho8 Ho4 92.21(6) . .
Se8 Ho8 Ho4 140.52(5) 6 .
Se3 Ho8 Ho4 90.61(6) 6 .
Se3 Ho8 Ho4 45.34(5) . .
Se10 Ho8 Ho4 131.74(6) . .
Ho4 Ho8 Ho4 60.20(6) 5 .
Se2 Ho8 Cs2 63.78(5) . 7_556
Se8 Ho8 Cs2 55.58(5) . 7_556
Se8 Ho8 Cs2 55.58(5) 6 7_556
Se3 Ho8 Cs2 129.40(5) 6 7_556
Se3 Ho8 Cs2 129.40(5) . 7_556
Se10 Ho8 Cs2 120.39(5) . 7_556
Ho4 Ho8 Cs2 98.04(7) 5 7_556
Ho4 Ho8 Cs2 98.04(7) . 7_556
Ho5 Se1 Ho5 94.78(9) 7 4
Ho5 Se1 Ho7 91.61(5) 7 .
Ho5 Se1 Ho7 91.61(5) 4 .
Ho5 Se1 Cs2 132.41(5) 7 .
Ho5 Se1 Cs2 132.41(5) 4 .
Ho7 Se1 Cs2 82.67(5) . .
Ho5 Se1 Cs1 131.92(7) 7 6_565
Ho5 Se1 Cs1 78.28(5) 4 6_565
Ho7 Se1 Cs1 135.58(5) . 6_565
Cs2 Se1 Cs1 73.78(5) . 6_565
Ho5 Se1 Cs1 78.28(5) 7 .
Ho5 Se1 Cs1 131.92(7) 4 .
Ho7 Se1 Cs1 135.58(5) . .
Cs2 Se1 Cs1 73.78(5) . .
Cs1 Se1 Cs1 72.59(8) 6_565 .
Ho8 Se2 Ho4 90.50(5) . 5
Ho8 Se2 Ho4 90.50(5) . .
Ho4 Se2 Ho4 89.86(9) 5 .
Ho8 Se2 Cs1 132.38(5) . 3_445
Ho4 Se2 Cs1 82.51(6) 5 3_445
Ho4 Se2 Cs1 136.21(8) . 3_445
Ho8 Se2 Cs1 132.38(5) . 8_455
Ho4 Se2 Cs1 136.21(8) 5 8_455
Ho4 Se2 Cs1 82.51(6) . 8_455
Cs1 Se2 Cs1 74.23(7) 3_445 8_455
Ho8 Se2 Cs2 79.55(6) . 7_556
Ho4 Se2 Cs2 134.25(5) 5 7_556
Ho4 Se2 Cs2 134.25(5) . 7_556
Cs1 Se2 Cs2 72.73(6) 3_445 7_556
Cs1 Se2 Cs2 72.73(6) 8_455 7_556
Ho4 Se3 Ho8 89.04(4) . .
Ho4 Se3 Ho5 172.41(5) . .
Ho8 Se3 Ho5 96.34(5) . .
Ho4 Se3 Ho2 93.78(4) . .
Ho8 Se3 Ho2 94.29(8) . .
Ho5 Se3 Ho2 91.15(5) . .
Ho4 Se3 Cs1 88.02(4) . 7
Ho8 Se3 Cs1 140.92(6) . 7
Ho5 Se3 Cs1 84.44(5) . 7
Ho2 Se3 Cs1 124.79(6) . 7
Ho5 Se4 Ho2 174.68(6) 7 .
Ho5 Se4 Ho1 92.15(5) 7 .
Ho2 Se4 Ho1 92.31(5) . .
Ho5 Se4 Cs1 87.24(6) 7 .
Ho2 Se4 Cs1 87.45(6) . .
Ho1 Se4 Cs1 142.85(7) . .
Ho1 Se5 Ho2 90.11(4) . .
Ho1 Se5 Ho3 91.03(8) . .
Ho2 Se5 Ho3 89.27(4) . .
Ho1 Se5 Ho4 91.18(8) . .
Ho2 Se5 Ho4 93.64(4) . .
Ho3 Se5 Ho4 176.34(5) . .
Ho1 Se5 Cs1 126.32(7) . 8_455
Ho2 Se5 Cs1 143.53(6) . 8_455
Ho3 Se5 Cs1 88.47(6) . 8_455
Ho4 Se5 Cs1 87.87(7) . 8_455
Ho6 Se6 Ho2 92.19(4) . .
Ho6 Se6 Ho3 91.67(4) . 8
Ho2 Se6 Ho3 173.35(5) . 8
Ho6 Se6 Ho5 95.38(8) . .
Ho2 Se6 Ho5 91.04(5) . .
Ho3 Se6 Ho5 93.98(4) 8 .
Ho6 Se6 Cs1 139.28(6) . .
Ho2 Se6 Cs1 85.46(4) . .
Ho3 Se6 Cs1 88.08(4) 8 .
Ho5 Se6 Cs1 125.26(6) . .
Ho3 Se7 Ho3 89.38(4) 7_556 .
Ho3 Se7 Ho2 92.50(8) 7_556 .
Ho3 Se7 Ho2 90.54(4) . .
Ho3 Se7 Cs1 82.88(6) 7_556 2_656
Ho3 Se7 Cs1 135.68(7) . 2_656
Ho2 Se7 Cs1 133.19(6) . 2_656
Ho3 Se7 Cs2 136.51(6) 7_556 .
Ho3 Se7 Cs2 82.84(4) . .
Ho2 Se7 Cs2 130.11(6) . .
Cs1 Se7 Cs2 73.83(5) 2_656 .
Ho3 Se7 Cs1 134.59(6) 7_556 .
Ho3 Se7 Cs1 134.25(6) . .
Ho2 Se7 Cs1 77.75(7) . .
Cs1 Se7 Cs1 73.31(9) 2_656 .
Cs2 Se7 Cs1 72.59(4) . .
Ho6 Se8 Ho3 92.54(4) . 7_556
Ho6 Se8 Ho8 93.50(5) . .
Ho3 Se8 Ho8 173.33(6) 7_556 .
Ho6 Se8 Ho2 90.62(4) . .
Ho3 Se8 Ho2 89.50(8) 7_556 .
Ho8 Se8 Ho2 93.25(8) . .
Ho6 Se8 Cs2 127.95(6) . 7_556
Ho3 Se8 Cs2 87.96(7) 7_556 7_556
Ho8 Se8 Cs2 86.10(8) . 7_556
Ho2 Se8 Cs2 141.42(6) . 7_556
Ho5 Se9 Ho1 89.54(4) 8_455 .
Ho5 Se9 Ho7 90.73(4) 8_455 .
Ho1 Se9 Ho7 89.64(8) . .
Ho5 Se9 Ho3 94.81(4) 8_455 .
Ho1 Se9 Ho3 89.96(8) . .
Ho7 Se9 Ho3 174.45(5) . .
Ho5 Se9 Cs2 133.40(6) 8_455 .
Ho1 Se9 Cs2 137.00(6) . .
Ho7 Se9 Cs2 87.97(6) . .
Ho3 Se9 Cs2 88.54(6) . .
Ho8 Se10 Ho6 90.85(5) . .
Ho8 Se10 Ho6 90.85(5) . 5_656
Ho6 Se10 Ho6 89.72(9) . 5_656
Ho8 Se10 Ho5 92.48(5) . 6
Ho6 Se10 Ho5 176.43(7) . 6
Ho6 Se10 Ho5 91.49(8) 5_656 6
Ho8 Se10 Ho5 92.48(5) . .
Ho6 Se10 Ho5 91.49(8) . .
Ho6 Se10 Ho5 176.43(7) 5_656 .
Ho5 Se10 Ho5 87.10(9) 6 .
Cs2 Cl1 Cs2 180.0 5_666 .
Cs2 Cl1 Cs1 89.97(3) 5_666 .
Cs2 Cl1 Cs1 90.03(3) . .
Cs2 Cl1 Cs1 90.03(3) 5_666 5_666
Cs2 Cl1 Cs1 89.97(3) . 5_666
Cs1 Cl1 Cs1 180.0 . 5_666
Cs2 Cl1 Cs1 89.97(3) 5_666 6_565
Cs2 Cl1 Cs1 90.03(3) . 6_565
Cs1 Cl1 Cs1 89.74(8) . 6_565
Cs1 Cl1 Cs1 90.26(8) 5_666 6_565
Cs2 Cl1 Cs1 90.03(3) 5_666 2_656
Cs2 Cl1 Cs1 89.97(3) . 2_656
Cs1 Cl1 Cs1 90.26(8) . 2_656
Cs1 Cl1 Cs1 89.74(8) 5_666 2_656
Cs1 Cl1 Cs1 180.0 6_565 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Cl1 3.453(2) .
Cs1 Se4 3.695(3) .
Cs1 Se6 3.715(3) .
Cs1 Se5 3.717(3) 8
Cs1 Se3 3.745(4) 7
Cs2 Cl1 3.430(4) .
Cs2 Se9 3.706(3) .
Cs2 Se9 3.706(3) 6_565
Cs2 Se8 3.777(3) 4_556
Cs2 Se8 3.777(3) 7_556
Cs2 Se1 3.992(5) .
Ho1 Se4 2.825(3) 2
Ho1 Se4 2.825(3) .
Ho1 Se5 2.834(2) 2
Ho1 Se5 2.834(2) .
Ho1 Se9 2.843(2) .
Ho1 Se9 2.843(2) 2
Ho2 Se4 2.738(2) .
Ho2 Se7 2.813(2) .
Ho2 Se5 2.834(3) .
Ho2 Se6 2.850(3) .
Ho2 Se3 2.877(2) .
Ho2 Se8 2.927(2) .
Ho3 Se7 2.804(2) 7_556
Ho3 Se7 2.805(3) .
Ho3 Se8 2.835(2) 7_556
Ho3 Se5 2.846(2) .
Ho3 Se6 2.874(3) 8_455
Ho3 Se9 2.889(2) .
Ho3 Ho3 3.944(3) 7_556
Ho4 Se2 2.823(2) 5
Ho4 Se2 2.823(2) .
Ho4 Se3 2.828(3) .
Ho4 Se3 2.828(3) 2
Ho4 Se5 2.876(2) .
Ho4 Se5 2.876(2) 2
Ho4 Ho8 3.975(3) 5
Ho4 Ho8 3.975(3) .
Ho5 Se4 2.716(2) 7
Ho5 Se1 2.791(2) 7
Ho5 Se9 2.824(3) 8
Ho5 Se3 2.845(3) .
Ho5 Se6 2.877(2) .
Ho5 Se10 2.982(2) .
Ho6 Se8 2.806(3) 2_656
Ho6 Se8 2.806(3) .
Ho6 Se6 2.808(2) 2_656
Ho6 Se6 2.808(2) .
Ho6 Se10 2.888(2) .
Ho6 Se10 2.888(2) 5_656
Ho7 Se1 2.841(4) .
Ho7 Se1 2.841(4) 5_565
Ho7 Se9 2.851(2) 2
Ho7 Se9 2.851(2) 6_565
Ho7 Se9 2.851(2) .
Ho7 Se9 2.851(2) 5_565
Ho8 Se2 2.774(4) .
Ho8 Se8 2.839(2) .
Ho8 Se8 2.839(2) 6
Ho8 Se3 2.841(2) 6
Ho8 Se3 2.841(2) .
Ho8 Se10 2.884(4) .
Ho8 Ho4 3.975(3) 5
Se1 Ho5 2.791(2) 7
Se1 Ho5 2.791(2) 4
Se2 Ho4 2.823(2) 5
Se3 Cs1 3.745(4) 7
Se4 Ho5 2.716(2) 7
Se5 Cs1 3.717(3) 8_455
Se6 Ho3 2.874(3) 8
Se7 Ho3 2.804(2) 7_556
Se8 Ho3 2.835(2) 7_556
Se8 Cs2 3.777(3) 7_556
Se9 Ho5 2.824(3) 8_455
Se10 Ho6 2.888(2) 5_656
Se10 Ho5 2.982(2) 6
Cl1 Cs2 3.430(4) 5_666
Cl1 Cs1 3.453(2) 5_666
Cl1 Cs1 3.453(2) 6_565
Cl1 Cs1 3.453(2) 2_656
