#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001291.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_4001291
loop_
_publ_author_name
'Jin, Geng Bang'
'Choi, Eun Sang'
'Guertin, Robert P.'
'Brooks, James S.'
'Bray, Travis H.'
'Booth, Corwin H.'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Syntheses, Structure, Magnetism, and Optical Properties of the Ordered
 Mixed-Lanthanide Sulfides γ-LnLn‘S3(Ln = La, Ce; Ln‘ = Er,
 Tm, Yb)
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              567
_journal_paper_doi               10.1021/cm062349c
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'Ce3 Tm3 S9'
_chemical_formula_sum            'Ce3 S9 Tm3'
_chemical_formula_weight         1215.69
_chemical_name_common            'cerium thulium sulfide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4591(13)
_cell_length_b                   3.9704(3)
_cell_length_c                   21.0908(17)
_cell_measurement_reflns_used    14179
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.57
_cell_volume                     1378.27(19)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13716
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    30.121
_exptl_absorpt_correction_T_max  0.59652
_exptl_absorpt_correction_T_min  0.14545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.738
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.963
_refine_diff_density_rms         0.592
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0060P)²+41.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1792
_reflns_number_total             1966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062349csi20061002_094126.cif
_cod_data_source_block           face
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Ce1 Ce 0.16274(4) 0.2500 0.24449(3) 0.00968(15) Uani 1 2 d S
Ce2 Ce -0.17082(4) 0.2500 0.41328(3) 0.00546(14) Uani 1 2 d S
Ce3 Ce -0.19380(4) -0.2500 0.07943(3) 0.00779(14) Uani 1 2 d S
Tm1 Tm 0.06694(3) 0.2500 0.42071(2) 0.00793(13) Uani 1 2 d S
Tm2 Tm -0.09467(3) -0.2500 0.24882(2) 0.01286(14) Uani 1 2 d S
Tm3 Tm 0.05615(3) -0.2500 0.06973(2) 0.00986(13) Uani 1 2 d S
S1 S -0.03828(17) 0.2500 0.31724(12) 0.0076(5) Uani 1 2 d S
S2 S 0.21054(17) 0.2500 0.48384(13) 0.0085(5) Uani 1 2 d S
S3 S 0.04475(17) 0.2500 0.55339(13) 0.0079(5) Uani 1 2 d S
S4 S -0.18075(19) -0.7500 0.18306(13) 0.0129(6) Uani 1 2 d S
S5 S 0.06115(17) -0.2500 -0.05860(13) 0.0098(5) Uani 1 2 d S
S6 S 0.15853(17) -0.7500 0.06527(15) 0.0113(6) Uani 1 2 d S
S7 S -0.22832(17) -0.2500 0.32178(13) 0.0077(5) Uani 1 2 d S
S8 S 0.14654(17) -0.2500 0.35080(13) 0.0088(5) Uani 1 2 d S
S9 S 0.05456(18) -0.2500 0.19508(13) 0.0103(5) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
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
S9 Ce1 S9 87.80(8) 1_565 .
S9 Ce1 S4 136.10(4) 1_565 6_666
S9 Ce1 S4 136.10(4) . 6_666
S9 Ce1 S8 76.02(7) 1_565 1_565
S9 Ce1 S8 132.39(8) . 1_565
S4 Ce1 S8 72.29(7) 6_666 1_565
S9 Ce1 S8 132.39(8) 1_565 .
S9 Ce1 S8 76.02(7) . .
S4 Ce1 S8 72.29(7) 6_666 .
S8 Ce1 S8 82.64(7) 1_565 .
S9 Ce1 S7 75.22(7) 1_565 6_666
S9 Ce1 S7 131.07(7) . 6_666
S4 Ce1 S7 74.05(7) 6_666 6_666
S8 Ce1 S7 87.92(6) 1_565 6_666
S8 Ce1 S7 146.33(8) . 6_666
S9 Ce1 S7 131.07(7) 1_565 6_656
S9 Ce1 S7 75.22(7) . 6_656
S4 Ce1 S7 74.05(7) 6_666 6_656
S8 Ce1 S7 146.33(8) 1_565 6_656
S8 Ce1 S7 87.92(6) . 6_656
S7 Ce1 S7 82.25(7) 6_666 6_656
S9 Ce1 S1 65.73(6) 1_565 .
S9 Ce1 S1 65.73(6) . .
S4 Ce1 S1 124.45(7) 6_666 .
S8 Ce1 S1 66.79(6) 1_565 .
S8 Ce1 S1 66.79(6) . .
S7 Ce1 S1 137.20(4) 6_666 .
S7 Ce1 S1 137.20(4) 6_656 .
S9 Ce1 S6 67.96(6) 1_565 1_565
S9 Ce1 S6 67.96(6) . 1_565
S4 Ce1 S6 121.72(7) 6_666 1_565
S8 Ce1 S6 138.08(4) 1_565 1_565
S8 Ce1 S6 138.08(4) . 1_565
S7 Ce1 S6 63.12(6) 6_666 1_565
S7 Ce1 S6 63.12(6) 6_656 1_565
S1 Ce1 S6 113.83(6) . 1_565
S9 Ce1 Ce1 133.90(4) 1_565 1_545
S9 Ce1 Ce1 46.10(4) . 1_545
S4 Ce1 Ce1 90.0 6_666 1_545
S8 Ce1 Ce1 131.32(4) 1_565 1_545
S8 Ce1 Ce1 48.68(4) . 1_545
S7 Ce1 Ce1 131.13(3) 6_666 1_545
S7 Ce1 Ce1 48.87(3) 6_656 1_545
S1 Ce1 Ce1 90.0 . 1_545
S6 Ce1 Ce1 90.0 1_565 1_545
S9 Ce1 Ce1 46.10(4) 1_565 1_565
S9 Ce1 Ce1 133.90(4) . 1_565
S4 Ce1 Ce1 90.0 6_666 1_565
S8 Ce1 Ce1 48.68(4) 1_565 1_565
S8 Ce1 Ce1 131.32(4) . 1_565
S7 Ce1 Ce1 48.87(3) 6_666 1_565
S7 Ce1 Ce1 131.13(3) 6_656 1_565
S1 Ce1 Ce1 90.0 . 1_565
S6 Ce1 Ce1 90.0 1_565 1_565
Ce1 Ce1 Ce1 179.996(1) 1_545 1_565
S9 Ce1 Tm1 95.29(6) 1_565 .
S9 Ce1 Tm1 95.29(6) . .
S4 Ce1 Tm1 82.31(6) 6_666 .
S8 Ce1 Tm1 43.85(4) 1_565 .
S8 Ce1 Tm1 43.85(4) . .
S7 Ce1 Tm1 131.17(4) 6_666 .
S7 Ce1 Tm1 131.17(4) 6_656 .
S1 Ce1 Tm1 42.13(4) . .
S6 Ce1 Tm1 155.96(5) 1_565 .
Ce1 Ce1 Tm1 90.0 1_545 .
Ce1 Ce1 Tm1 90.002(1) 1_565 .
S9 Ce1 Ce2 96.56(6) 1_565 6_656
S9 Ce1 Ce2 96.56(6) . 6_656
S4 Ce1 Ce2 81.21(6) 6_666 6_656
S8 Ce1 Ce2 129.20(5) 1_565 6_656
S8 Ce1 Ce2 129.20(5) . 6_656
S7 Ce1 Ce2 42.68(4) 6_666 6_656
S7 Ce1 Ce2 42.68(4) 6_656 6_656
S1 Ce1 Ce2 154.35(5) . 6_656
S6 Ce1 Ce2 40.52(4) 1_565 6_656
Ce1 Ce1 Ce2 90.0 1_545 6_656
Ce1 Ce1 Ce2 90.0 1_565 6_656
Tm1 Ce1 Ce2 163.52(2) . 6_656
S9 Ce1 Tm2 105.04(5) 1_565 6_666
S9 Ce1 Tm2 151.24(6) . 6_666
S4 Ce1 Tm2 38.20(4) 6_666 6_666
S8 Ce1 Tm2 76.23(5) 1_565 6_666
S8 Ce1 Tm2 110.46(5) . 6_666
S7 Ce1 Tm2 35.93(5) 6_666 6_666
S7 Ce1 Tm2 77.03(4) 6_656 6_666
S1 Ce1 Tm2 143.00(3) . 6_666
S6 Ce1 Tm2 92.75(4) 1_565 6_666
Ce1 Ce1 Tm2 116.422(5) 1_545 6_666
Ce1 Ce1 Tm2 63.579(5) 1_565 6_666
Tm1 Ce1 Tm2 108.687(16) . 6_666
Ce2 Ce1 Tm2 57.013(13) 6_656 6_666
S9 Ce1 Tm2 151.24(6) 1_565 6_656
S9 Ce1 Tm2 105.04(5) . 6_656
S4 Ce1 Tm2 38.20(4) 6_666 6_656
S8 Ce1 Tm2 110.46(5) 1_565 6_656
S8 Ce1 Tm2 76.23(5) . 6_656
S7 Ce1 Tm2 77.03(4) 6_666 6_656
S7 Ce1 Tm2 35.93(5) 6_656 6_656
S1 Ce1 Tm2 143.00(3) . 6_656
S6 Ce1 Tm2 92.75(4) 1_565 6_656
Ce1 Ce1 Tm2 63.579(6) 1_545 6_656
Ce1 Ce1 Tm2 116.422(6) 1_565 6_656
Tm1 Ce1 Tm2 108.687(16) . 6_656
Ce2 Ce1 Tm2 57.013(13) 6_656 6_656
Tm2 Ce1 Tm2 52.844(11) 6_666 6_656
S9 Ce1 Tm3 76.55(5) 1_565 .
S9 Ce1 Tm3 32.95(5) . .
S4 Ce1 Tm3 138.30(4) 6_666 .
S8 Ce1 Tm3 149.33(5) 1_565 .
S8 Ce1 Tm3 106.41(4) . .
S7 Ce1 Tm3 98.12(5) 6_666 .
S7 Ce1 Tm3 64.27(5) 6_656 .
S1 Ce1 Tm3 89.49(4) . .
S6 Ce1 Tm3 35.02(3) 1_565 .
Ce1 Ce1 Tm3 64.063(5) 1_545 .
Ce1 Ce1 Tm3 115.934(5) 1_565 .
Tm1 Ce1 Tm3 126.625(18) . .
Ce2 Ce1 Tm3 67.591(14) 6_656 .
Tm2 Ce1 Tm3 124.486(18) 6_666 .
Tm2 Ce1 Tm3 100.193(13) 6_656 .
S6 Ce2 S7 77.62(7) 6_566 .
S6 Ce2 S7 77.62(7) 6_566 1_565
S7 Ce2 S7 85.45(7) . 1_565
S6 Ce2 S3 130.93(5) 6_566 5_566
S7 Ce2 S3 147.08(8) . 5_566
S7 Ce2 S3 85.89(6) 1_565 5_566
S6 Ce2 S3 130.93(5) 6_566 5_556
S7 Ce2 S3 85.89(6) . 5_556
S7 Ce2 S3 147.08(8) 1_565 5_556
S3 Ce2 S3 84.36(7) 5_566 5_556
S6 Ce2 S1 146.27(8) 6_566 .
S7 Ce2 S1 77.78(7) . .
S7 Ce2 S1 77.78(7) 1_565 .
S3 Ce2 S1 69.36(6) 5_566 .
S3 Ce2 S1 69.36(6) 5_556 .
S6 Ce2 S2 70.81(7) 6_566 5_566
S7 Ce2 S2 148.42(8) . 5_566
S7 Ce2 S2 87.58(6) 1_565 5_566
S3 Ce2 S2 62.52(7) 5_566 5_566
S3 Ce2 S2 115.06(7) 5_556 5_566
S1 Ce2 S2 130.47(5) . 5_566
S6 Ce2 S2 70.81(7) 6_566 5_556
S7 Ce2 S2 87.58(6) . 5_556
S7 Ce2 S2 148.42(8) 1_565 5_556
S3 Ce2 S2 115.06(7) 5_566 5_556
S3 Ce2 S2 62.52(7) 5_556 5_556
S1 Ce2 S2 130.47(5) . 5_556
S2 Ce2 S2 82.44(7) 5_566 5_556
S6 Ce2 Tm1 168.56(7) 6_566 .
S7 Ce2 Tm1 110.46(5) . .
S7 Ce2 Tm1 110.46(5) 1_565 .
S3 Ce2 Tm1 44.70(4) 5_566 .
S3 Ce2 Tm1 44.70(4) 5_556 .
S1 Ce2 Tm1 45.17(5) . .
S2 Ce2 Tm1 100.84(5) 5_566 .
S2 Ce2 Tm1 100.84(5) 5_556 .
S6 Ce2 Ce2 90.0 6_566 1_545
S7 Ce2 Ce2 47.27(4) . 1_545
S7 Ce2 Ce2 132.73(4) 1_565 1_545
S3 Ce2 Ce2 132.18(4) 5_566 1_545
S3 Ce2 Ce2 47.82(4) 5_556 1_545
S1 Ce2 Ce2 90.0 . 1_545
S2 Ce2 Ce2 131.22(3) 5_566 1_545
S2 Ce2 Ce2 48.78(3) 5_556 1_545
Tm1 Ce2 Ce2 90.0 . 1_545
S6 Ce2 Ce2 90.0 6_566 1_565
S7 Ce2 Ce2 132.73(4) . 1_565
S7 Ce2 Ce2 47.27(4) 1_565 1_565
S3 Ce2 Ce2 47.82(4) 5_566 1_565
S3 Ce2 Ce2 132.18(4) 5_556 1_565
S1 Ce2 Ce2 90.0 . 1_565
S2 Ce2 Ce2 48.78(3) 5_566 1_565
S2 Ce2 Ce2 131.22(3) 5_556 1_565
Tm1 Ce2 Ce2 90.0 . 1_565
Ce2 Ce2 Ce2 180.0 1_545 1_565
S6 Ce2 Ce3 48.40(6) 6_566 2_455
S7 Ce2 Ce3 112.52(5) . 2_455
S7 Ce2 Ce3 112.52(5) 1_565 2_455
S3 Ce2 Ce3 100.13(5) 5_566 2_455
S3 Ce2 Ce3 100.13(5) 5_556 2_455
S1 Ce2 Ce3 165.33(6) . 2_455
S2 Ce2 Ce3 43.60(4) 5_566 2_455
S2 Ce2 Ce3 43.60(4) 5_556 2_455
Tm1 Ce2 Ce3 120.157(19) . 2_455
Ce2 Ce2 Ce3 90.0 1_545 2_455
Ce2 Ce2 Ce3 90.0 1_565 2_455
S2 Ce3 S2 87.77(8) 6_546 6_556
S2 Ce3 S4 148.08(8) 6_546 1_565
S2 Ce3 S4 85.36(6) 6_556 1_565
S2 Ce3 S4 85.36(6) 6_546 .
S2 Ce3 S4 148.08(8) 6_556 .
S4 Ce3 S4 84.22(8) 1_565 .
S2 Ce3 S5 142.65(8) 6_546 5
S2 Ce3 S5 82.67(6) 6_556 5
S4 Ce3 S5 67.01(7) 1_565 5
S4 Ce3 S5 120.12(8) . 5
S2 Ce3 S5 82.67(6) 6_546 5_545
S2 Ce3 S5 142.65(8) 6_556 5_545
S4 Ce3 S5 120.12(8) 1_565 5_545
S4 Ce3 S5 67.01(7) . 5_545
S5 Ce3 S5 83.42(7) 5 5_545
S2 Ce3 S8 75.40(7) 6_546 6_556
S2 Ce3 S8 75.40(7) 6_556 6_556
S4 Ce3 S8 72.70(7) 1_565 6_556
S4 Ce3 S8 72.70(7) . 6_556
S5 Ce3 S8 135.28(4) 5 6_556
S5 Ce3 S8 135.28(4) 5_545 6_556
S2 Ce3 S6 69.20(6) 6_546 5_545
S2 Ce3 S6 69.20(6) 6_556 5_545
S4 Ce3 S6 135.37(5) 1_565 5_545
S4 Ce3 S6 135.37(4) . 5_545
S5 Ce3 S6 73.65(7) 5 5_545
S5 Ce3 S6 73.65(7) 5_545 5_545
S8 Ce3 S6 130.01(8) 6_556 5_545
S2 Ce3 Tm2 130.72(4) 6_546 .
S2 Ce3 Tm2 130.72(4) 6_556 .
S4 Ce3 Tm2 45.44(4) 1_565 .
S4 Ce3 Tm2 45.44(4) . .
S5 Ce3 Tm2 80.21(6) 5 .
S5 Ce3 Tm2 80.21(6) 5_545 .
S8 Ce3 Tm2 85.30(6) 6_556 .
S6 Ce3 Tm2 144.68(6) 5_545 .
S2 Ce3 Ce3 133.88(4) 6_546 1_565
S2 Ce3 Ce3 46.11(4) 6_556 1_565
S4 Ce3 Ce3 47.89(4) 1_565 1_565
S4 Ce3 Ce3 132.11(4) . 1_565
S5 Ce3 Ce3 48.29(4) 5 1_565
S5 Ce3 Ce3 131.71(4) 5_545 1_565
S8 Ce3 Ce3 90.0 6_556 1_565
S6 Ce3 Ce3 90.0 5_545 1_565
Tm2 Ce3 Ce3 90.0 . 1_565
S2 Ce3 Ce3 46.11(4) 6_546 1_545
S2 Ce3 Ce3 133.88(4) 6_556 1_545
S4 Ce3 Ce3 132.11(4) 1_565 1_545
S4 Ce3 Ce3 47.89(4) . 1_545
S5 Ce3 Ce3 131.71(4) 5 1_545
S5 Ce3 Ce3 48.29(4) 5_545 1_545
S8 Ce3 Ce3 90.0 6_556 1_545
S6 Ce3 Ce3 90.0 5_545 1_545
Tm2 Ce3 Ce3 90.0 . 1_545
Ce3 Ce3 Ce3 180.00(4) 1_565 1_545
S2 Ce3 Ce2 46.51(4) 6_546 2_454
S2 Ce3 Ce2 46.51(4) 6_556 2_454
S4 Ce3 Ce2 131.45(5) 1_565 2_454
S4 Ce3 Ce2 131.45(5) . 2_454
S5 Ce3 Ce2 105.57(6) 5 2_454
S5 Ce3 Ce2 105.57(6) 5_545 2_454
S8 Ce3 Ce2 86.79(6) 6_556 2_454
S6 Ce3 Ce2 43.22(5) 5_545 2_454
Tm2 Ce3 Ce2 172.10(2) . 2_454
Ce3 Ce3 Ce2 90.0 1_565 2_454
Ce3 Ce3 Ce2 90.0 1_545 2_454
S2 Tm1 S3 118.89(6) . 5_556
S2 Tm1 S3 118.89(6) . 5_566
S3 Tm1 S3 91.98(8) 5_556 5_566
S2 Tm1 S1 157.83(8) . .
S3 Tm1 S1 74.99(7) 5_556 .
S3 Tm1 S1 74.99(7) 5_566 .
S2 Tm1 S8 81.41(7) . .
S3 Tm1 S8 84.60(6) 5_556 .
S3 Tm1 S8 157.86(8) 5_566 .
S1 Tm1 S8 83.01(7) . .
S2 Tm1 S8 81.41(7) . 1_565
S3 Tm1 S8 157.86(8) 5_556 1_565
S3 Tm1 S8 84.60(6) 5_566 1_565
S1 Tm1 S8 83.01(7) . 1_565
S8 Tm1 S8 90.37(8) . 1_565
S2 Tm1 S3 68.04(8) . .
S3 Tm1 S3 73.60(7) 5_556 .
S3 Tm1 S3 73.60(7) 5_566 .
S1 Tm1 S3 134.13(8) . .
S8 Tm1 S3 125.66(6) . .
S8 Tm1 S3 125.66(6) 1_565 .
S2 Tm1 Ce2 152.90(6) . .
S3 Tm1 Ce2 48.89(5) 5_556 .
S3 Tm1 Ce2 48.89(5) 5_566 .
S1 Tm1 Ce2 49.27(6) . .
S8 Tm1 Ce2 116.53(5) . .
S8 Tm1 Ce2 116.53(5) 1_565 .
S3 Tm1 Ce2 84.86(6) . .
S2 Tm1 Ce1 96.41(6) . .
S3 Tm1 Ce1 116.25(5) 5_556 .
S3 Tm1 Ce1 116.25(5) 5_566 .
S1 Tm1 Ce1 61.42(6) . .
S8 Tm1 Ce1 48.10(4) . .
S8 Tm1 Ce1 48.10(4) 1_565 .
S3 Tm1 Ce1 164.45(6) . .
Ce2 Tm1 Ce1 110.694(17) . .
S2 Tm1 Ce1 94.57(4) . 1_545
S3 Tm1 Ce1 79.11(5) 5_556 1_545
S3 Tm1 Ce1 145.05(6) 5_566 1_545
S1 Tm1 Ce1 70.06(4) . 1_545
S8 Tm1 Ce1 13.20(6) . 1_545
S8 Tm1 Ce1 91.22(4) 1_565 1_545
S3 Tm1 Ce1 133.385(17) . 1_545
Ce2 Tm1 Ce1 104.593(12) . 1_545
Ce1 Tm1 Ce1 44.521(6) . 1_545
S2 Tm1 Ce1 94.57(4) . 1_565
S3 Tm1 Ce1 145.05(6) 5_556 1_565
S3 Tm1 Ce1 79.11(5) 5_566 1_565
S1 Tm1 Ce1 70.06(4) . 1_565
S8 Tm1 Ce1 91.22(4) . 1_565
S8 Tm1 Ce1 13.20(6) 1_565 1_565
S3 Tm1 Ce1 133.385(17) . 1_565
Ce2 Tm1 Ce1 104.593(12) . 1_565
Ce1 Tm1 Ce1 44.521(7) . 1_565
Ce1 Tm1 Ce1 89.042(13) 1_545 1_565
S1 Tm2 S1 98.33(9) 1_545 .
S1 Tm2 S7 88.55(7) 1_545 .
S1 Tm2 S7 88.55(7) . .
S1 Tm2 S9 84.79(7) 1_545 .
S1 Tm2 S9 84.79(7) . .
S7 Tm2 S9 169.80(9) . .
S1 Tm2 S4 85.13(6) 1_545 .
S1 Tm2 S4 170.34(9) . .
S7 Tm2 S4 82.51(7) . .
S9 Tm2 S4 104.56(7) . .
S1 Tm2 S4 170.34(9) 1_545 1_565
S1 Tm2 S4 85.13(6) . 1_565
S7 Tm2 S4 82.51(7) . 1_565
S9 Tm2 S4 104.56(7) . 1_565
S4 Tm2 S4 90.07(9) . 1_565
S1 Tm2 Ce3 130.33(4) 1_545 .
S1 Tm2 Ce3 130.33(4) . .
S7 Tm2 Ce3 100.43(6) . .
S9 Tm2 Ce3 89.78(6) . .
S4 Tm2 Ce3 48.74(5) . .
S4 Tm2 Ce3 48.74(5) 1_565 .
S1 Tm2 Ce1 87.85(6) 1_545 6_546
S1 Tm2 Ce1 129.48(6) . 6_546
S7 Tm2 Ce1 41.28(4) . 6_546
S9 Tm2 Ce1 145.68(4) . 6_546
S4 Tm2 Ce1 41.31(6) . 6_546
S4 Tm2 Ce1 83.03(6) 1_565 6_546
Ce3 Tm2 Ce1 69.939(15) . 6_546
S1 Tm2 Ce1 129.49(6) 1_545 6_556
S1 Tm2 Ce1 87.85(6) . 6_556
S7 Tm2 Ce1 41.28(4) . 6_556
S9 Tm2 Ce1 145.68(4) . 6_556
S4 Tm2 Ce1 83.03(5) . 6_556
S4 Tm2 Ce1 41.31(6) 1_565 6_556
Ce3 Tm2 Ce1 69.939(15) . 6_556
Ce1 Tm2 Ce1 52.844(11) 6_546 6_556
S1 Tm2 Ce1 50.91(6) 1_545 1_545
S1 Tm2 Ce1 90.66(6) . 1_545
S7 Tm2 Ce1 138.86(5) . 1_545
S9 Tm2 Ce1 33.88(4) . 1_545
S4 Tm2 Ce1 98.47(5) . 1_545
S4 Tm2 Ce1 138.39(6) 1_565 1_545
Ce3 Tm2 Ce1 110.997(16) . 1_545
Ce1 Tm2 Ce1 128.471(5) 6_546 1_545
Ce1 Tm2 Ce1 178.501(11) 6_556 1_545
S1 Tm2 Ce1 90.65(6) 1_545 .
S1 Tm2 Ce1 50.91(6) . .
S7 Tm2 Ce1 138.86(5) . .
S9 Tm2 Ce1 33.88(4) . .
S4 Tm2 Ce1 138.39(6) . .
S4 Tm2 Ce1 98.47(5) 1_565 .
Ce3 Tm2 Ce1 110.998(16) . .
Ce1 Tm2 Ce1 178.500(11) 6_546 .
Ce1 Tm2 Ce1 128.471(5) 6_556 .
Ce1 Tm2 Ce1 50.202(10) 1_545 .
S6 Tm3 S6 99.26(10) 1_565 .
S6 Tm3 S9 92.44(8) 1_565 .
S6 Tm3 S9 92.44(8) . .
S6 Tm3 S5 86.80(8) 1_565 .
S6 Tm3 S5 86.80(8) . .
S9 Tm3 S5 178.83(9) . .
S6 Tm3 S5 172.07(9) 1_565 5_545
S6 Tm3 S5 84.37(6) . 5_545
S9 Tm3 S5 94.46(7) . 5_545
S5 Tm3 S5 86.36(7) . 5_545
S6 Tm3 S5 84.37(6) 1_565 5
S6 Tm3 S5 172.07(9) . 5
S9 Tm3 S5 94.46(7) . 5
S5 Tm3 S5 86.36(7) . 5
S5 Tm3 S5 91.18(8) 5_545 5
S6 Tm3 Ce1 96.47(6) 1_565 1_545
S6 Tm3 Ce1 56.37(7) . 1_545
S9 Tm3 Ce1 36.09(4) . 1_545
S5 Tm3 Ce1 143.12(4) . 1_545
S5 Tm3 Ce1 91.42(5) 5_545 1_545
S5 Tm3 Ce1 130.51(6) 5 1_545
S6 Tm3 Ce1 56.37(7) 1_565 .
S6 Tm3 Ce1 96.47(6) . .
S9 Tm3 Ce1 36.09(4) . .
S5 Tm3 Ce1 143.12(4) . .
S5 Tm3 Ce1 130.51(6) 5_545 .
S5 Tm3 Ce1 91.42(5) 5 .
Ce1 Tm3 Ce1 51.872(10) 1_545 .
Tm2 S1 Tm2 98.33(9) . 1_565
Tm2 S1 Tm1 130.59(5) . .
Tm2 S1 Tm1 130.59(5) 1_565 .
Tm2 S1 Ce2 96.60(7) . .
Tm2 S1 Ce2 96.60(7) 1_565 .
Tm1 S1 Ce2 85.56(7) . .
Tm2 S1 Ce1 95.14(7) . .
Tm2 S1 Ce1 95.14(7) 1_565 .
Tm1 S1 Ce1 76.45(7) . .
Ce2 S1 Ce1 162.00(9) . .
Tm2 S1 Ce1 61.14(5) . 6_556
Tm2 S1 Ce1 61.14(5) 1_565 6_556
Tm1 S1 Ce1 143.25(8) . 6_556
Ce2 S1 Ce1 57.69(5) . 6_556
Ce1 S1 Ce1 140.30(7) . 6_556
Tm1 S2 Ce3 104.49(7) . 6_666
Tm1 S2 Ce3 104.49(7) . 6_656
Ce3 S2 Ce3 87.77(8) 6_666 6_656
Tm1 S2 Ce2 99.47(7) . 5_566
Ce3 S2 Ce2 89.89(3) 6_666 5_566
Ce3 S2 Ce2 155.74(11) 6_656 5_566
Tm1 S2 Ce2 99.47(7) . 5_556
Ce3 S2 Ce2 155.74(11) 6_666 5_556
Ce3 S2 Ce2 89.89(3) 6_656 5_556
Ce2 S2 Ce2 82.44(7) 5_566 5_556
Tm1 S2 Ce1 51.75(5) . .
Ce3 S2 Ce1 67.93(5) 6_666 .
Ce3 S2 Ce1 67.93(5) 6_656 .
Ce2 S2 Ce1 132.70(5) 5_566 .
Ce2 S2 Ce1 132.70(5) 5_556 .
Tm1 S3 Tm1 91.98(8) 5_556 5_566
Tm1 S3 Tm1 106.40(7) 5_556 .
Tm1 S3 Tm1 106.40(7) 5_566 .
Tm1 S3 Ce2 154.60(11) 5_556 5_566
Tm1 S3 Ce2 86.41(3) 5_566 5_566
Tm1 S3 Ce2 98.33(7) . 5_566
Tm1 S3 Ce2 86.41(3) 5_556 5_556
Tm1 S3 Ce2 154.60(11) 5_566 5_556
Tm1 S3 Ce2 98.33(7) . 5_556
Ce2 S3 Ce2 84.36(7) 5_566 5_556
Tm2 S4 Tm2 90.08(9) 1_545 .
Tm2 S4 Ce3 151.17(12) 1_545 .
Tm2 S4 Ce3 85.82(3) . .
Tm2 S4 Ce3 85.82(3) 1_545 1_545
Tm2 S4 Ce3 151.17(12) . 1_545
Ce3 S4 Ce3 84.22(8) . 1_545
Tm2 S4 Ce1 100.49(7) 1_545 6_546
Tm2 S4 Ce1 100.49(7) . 6_546
Ce3 S4 Ce1 108.31(8) . 6_546
Ce3 S4 Ce1 108.32(8) 1_545 6_546
Tm2 S4 Ce1 62.92(3) 1_545 6_536
Tm2 S4 Ce1 132.42(8) . 6_536
Ce3 S4 Ce1 136.43(8) . 6_536
Ce3 S4 Ce1 69.75(3) 1_545 6_536
Ce1 S4 Ce1 52.97(3) 6_546 6_536
Tm2 S4 Ce1 132.42(8) 1_545 6_556
Tm2 S4 Ce1 62.92(3) . 6_556
Ce3 S4 Ce1 69.75(3) . 6_556
Ce3 S4 Ce1 136.43(8) 1_545 6_556
Ce1 S4 Ce1 52.97(3) 6_546 6_556
Ce1 S4 Ce1 105.94(6) 6_536 6_556
Tm3 S5 Tm3 93.64(7) . 5_545
Tm3 S5 Tm3 93.64(7) . 5
Tm3 S5 Tm3 91.18(8) 5_545 5
Tm3 S5 Ce3 99.76(7) . 5
Tm3 S5 Ce3 166.23(11) 5_545 5
Tm3 S5 Ce3 91.182(19) 5 5
Tm3 S5 Ce3 99.76(7) . 5_545
Tm3 S5 Ce3 91.182(19) 5_545 5_545
Tm3 S5 Ce3 166.23(11) 5 5_545
Ce3 S5 Ce3 83.42(7) 5 5_545
Tm3 S6 Tm3 99.26(10) 1_545 .
Tm3 S6 Ce2 129.25(5) 1_545 6_646
Tm3 S6 Ce2 129.25(5) . 6_646
Tm3 S6 Ce3 98.99(8) 1_545 5_545
Tm3 S6 Ce3 98.99(8) . 5_545
Ce2 S6 Ce3 88.38(8) 6_646 5_545
Tm3 S6 Ce1 88.61(7) 1_545 1_545
Tm3 S6 Ce1 88.61(7) . 1_545
Ce2 S6 Ce1 79.80(7) 6_646 1_545
Ce3 S6 Ce1 168.18(9) 5_545 1_545
Tm2 S7 Ce2 96.49(7) . 1_545
Tm2 S7 Ce2 96.49(7) . .
Ce2 S7 Ce2 85.45(7) 1_545 .
Tm2 S7 Ce1 102.79(7) . 6_546
Ce2 S7 Ce1 92.94(2) 1_545 6_546
Ce2 S7 Ce1 160.71(11) . 6_546
Tm2 S7 Ce1 102.79(7) . 6_556
Ce2 S7 Ce1 160.71(11) 1_545 6_556
Ce2 S7 Ce1 92.94(2) . 6_556
Ce1 S7 Ce1 82.25(7) 6_546 6_556
Tm1 S8 Tm1 90.37(8) 1_545 .
Tm1 S8 Ce1 154.53(11) 1_545 .
Tm1 S8 Ce1 88.05(3) . .
Tm1 S8 Ce1 88.05(3) 1_545 1_545
Tm1 S8 Ce1 154.53(11) . 1_545
Ce1 S8 Ce1 82.64(7) . 1_545
Tm1 S8 Ce3 98.69(7) 1_545 6_656
Tm1 S8 Ce3 98.69(7) . 6_656
Ce1 S8 Ce3 106.68(7) . 6_656
Ce1 S8 Ce3 106.68(7) 1_545 6_656
Tm3 S9 Tm2 115.34(11) . .
Tm3 S9 Ce1 110.96(8) . 1_545
Tm2 S9 Ce1 114.34(7) . 1_545
Tm3 S9 Ce1 110.97(8) . .
Tm2 S9 Ce1 114.34(7) . .
Ce1 S9 Ce1 87.80(8) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 S9 2.863(2) 1_565
Ce1 S9 2.863(2) .
Ce1 S4 2.995(3) 6_666
Ce1 S8 3.007(2) 1_565
Ce1 S8 3.007(2) .
Ce1 S7 3.018(2) 6_666
Ce1 S7 3.018(2) 6_656
Ce1 S1 3.647(3) .
Ce1 S6 3.781(3) 1_565
Ce1 Ce1 3.9704(3) 1_545
Ce1 Ce1 3.9704(3) 1_565
Ce1 Tm1 4.0372(9) .
Ce1 Ce2 4.3101(9) 6_656
Ce1 Tm2 4.4613(8) 6_666
Ce1 Tm2 4.4613(8) 6_656
Ce1 Tm3 4.5391(8) .
Ce2 S6 2.845(3) 6_566
Ce2 S7 2.926(2) .
Ce2 S7 2.926(2) 1_565
Ce2 S3 2.956(2) 5_566
Ce2 S3 2.956(2) 5_556
Ce2 S1 2.977(3) .
Ce2 S2 3.013(2) 5_566
Ce2 S2 3.013(2) 5_556
Ce2 Tm1 3.9164(8) .
Ce2 Ce2 3.9704(3) 1_545
Ce2 Ce2 3.9704(3) 1_565
Ce2 Ce3 4.1527(9) 2_455
Ce3 S2 2.864(2) 6_546
Ce3 S2 2.864(2) 6_556
Ce3 S4 2.960(2) 1_565
Ce3 S4 2.960(2) .
Ce3 S5 2.984(2) 5
Ce3 S5 2.984(2) 5_545
Ce3 S8 3.012(3) 6_556
Ce3 S6 3.107(3) 5_545
Ce3 Tm2 3.9275(9) .
Ce3 Ce3 3.9704(3) 1_565
Ce3 Ce3 3.9704(3) 1_545
Ce3 Ce2 4.1528(9) 2_454
Tm1 S2 2.713(3) .
Tm1 S3 2.7602(19) 5_556
Tm1 S3 2.7602(19) 5_566
Tm1 S1 2.786(3) .
Tm1 S8 2.798(2) .
Tm1 S8 2.798(2) 1_565
Tm1 S3 2.822(3) .
Tm1 Ce1 5.6625(7) 1_545
Tm1 Ce1 5.6625(7) 1_565
Tm2 S1 2.6239(18) 1_545
Tm2 S1 2.6239(18) .
Tm2 S7 2.684(3) .
Tm2 S9 2.705(3) .
Tm2 S4 2.806(2) .
Tm2 S4 2.806(2) 1_565
Tm2 Ce1 4.4614(8) 6_546
Tm2 Ce1 4.4614(8) 6_556
Tm2 Ce1 4.6796(8) 1_545
Tm3 S6 2.6056(18) 1_565
Tm3 S6 2.6057(18) .
Tm3 S9 2.644(3) .
Tm3 S5 2.708(3) .
Tm3 S5 2.779(2) 5_545
Tm3 S5 2.779(2) 5
Tm3 Ce1 4.5390(8) 1_545
S1 Tm2 2.6240(18) 1_565
S1 Ce1 5.090(3) 6_556
S2 Ce3 2.864(2) 6_666
S2 Ce3 2.864(2) 6_656
S2 Ce2 3.013(2) 5_566
S2 Ce2 3.013(2) 5_556
S3 Tm1 2.7602(19) 5_556
S3 Tm1 2.7602(19) 5_566
S3 Ce2 2.956(2) 5_566
S3 Ce2 2.956(2) 5_556
S4 Tm2 2.806(2) 1_545
S4 Ce3 2.960(2) 1_545
S4 Ce1 2.995(3) 6_546
S4 Ce1 4.9735(19) 6_536
S4 Ce1 4.9735(19) 6_556
S5 Tm3 2.779(2) 5_545
S5 Tm3 2.779(2) 5
S5 Ce3 2.984(2) 5
S5 Ce3 2.984(2) 5_545
S6 Tm3 2.6057(18) 1_545
S6 Ce2 2.845(3) 6_646
S6 Ce3 3.107(3) 5_545
S6 Ce1 3.780(3) 1_545
S7 Ce2 2.926(2) 1_545
S7 Ce1 3.018(2) 6_546
S7 Ce1 3.018(2) 6_556
S8 Tm1 2.798(2) 1_545
S8 Ce1 3.007(2) 1_545
S8 Ce3 3.012(3) 6_656
S9 Ce1 2.863(2) 1_545
