# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1540908'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga4 S15 Yb6'
_chemical_formula_weight         1798.02

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'
Ga Ga 0.2307 1.6083 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C12/m1

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'

_cell_length_a                   23.557(2)
_cell_length_b                   3.7664(4)
_cell_length_c                   12.4658(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.915(9)
_cell_angle_gamma                90.00
_cell_volume                     1105.87(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1622
_cell_measurement_theta_min      2.3601
_cell_measurement_theta_max      27.4758

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    31.284
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5067
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3660
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1132
_reflns_number_gt                1099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0197P)²+20.3133P] 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       0.00192(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1132
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.517270(17) 0.0000 0.15150(4) 0.00804(16) Uani 1 2 d S . .
Yb2 Yb 0.711012(18) 0.0000 0.23808(4) 0.01001(16) Uani 1 2 d S . .
Yb3 Yb 0.838530(18) 0.0000 0.04540(4) 0.00940(15) Uani 1 2 d S . .
Ga1 Ga 0.08996(5) 0.0000 0.42302(9) 0.0099(3) Uani 1 2 d S . .
Ga2 Ga 0.36310(5) 0.0000 0.33187(9) 0.0094(3) Uani 1 2 d S . .
S1 S 0.02019(11) 0.0000 0.2971(2) 0.0107(5) Uani 1 2 d S . .
S2 S 0.17937(11) 0.0000 0.3676(2) 0.0127(6) Uani 1 2 d S . .
S3 S 0.19046(11) 0.0000 0.6488(2) 0.0126(6) Uani 1 2 d S . .
S4 S 0.25706(10) 0.0000 0.1098(2) 0.0082(5) Uani 1 2 d S . .
S5 S 0.40041(10) 0.0000 0.1651(2) 0.0095(5) Uani 1 2 d S . .
S6 S 0.42891(10) 0.0000 0.4716(2) 0.0085(5) Uani 1 2 d S . .
S7 S 0.62715(10) 0.0000 0.0968(2) 0.0092(5) Uani 1 2 d S . .
S8 S 0.0000 0.0000 0.0000 0.0123(8) Uani 1 4 d S . .


_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 S1 2.6155(18) 3 ?
Yb1 S1 2.6155(18) 3_545 ?
Yb1 S7 2.687(2) . ?
Yb1 S8 2.6933(4) 3_545 ?
Yb1 S8 2.6933(4) 3 ?
Yb1 S5 2.761(2) . ?
Yb1 Yb1 3.7664(4) 1_565 ?
Yb1 Yb1 3.7664(4) 1_545 ?
Yb1 Yb1 3.8510(10) 5_655 ?
Yb2 S2 2.5973(18) 3 ?
Yb2 S2 2.5973(18) 3_545 ?
Yb2 S7 2.625(3) . ?
Yb2 S3 2.697(3) 5_656 ?
Yb3 S7 2.7184(19) 7_645 ?
Yb3 S7 2.7184(19) 7_655 ?
Yb3 S5 2.7980(19) 3 ?
Yb3 S5 2.7980(19) 3_545 ?
Ga1 S2 2.227(3) . ?
Ga1 S1 2.255(3) . ?
Ga1 S6 2.3429(16) 7_556 ?
Ga1 S6 2.3429(16) 7_546 ?
Ga2 S5 2.270(3) . ?
Ga2 S3 2.2817(16) 7_546 ?
Ga2 S3 2.2817(16) 7_556 ?
Ga2 S6 2.313(3) . ?
S1 Yb1 2.6155(18) 3_445 ?
S1 Yb1 2.6155(18) 3_455 ?
S2 Yb2 2.5973(18) 3_445 ?
S2 Yb2 2.5973(19) 3_455 ?
S3 Ga2 2.2817(16) 7_546 ?
S3 Ga2 2.2817(16) 7_556 ?
S3 Yb2 2.697(3) 5_656 ?
S4 Yb2 2.7086(18) 3_455 ?
S4 Yb2 2.7086(18) 3_445 ?
S4 Yb3 2.8148(18) 3_455 ?
S4 Yb3 2.8148(18) 3_445 ?
S4 Yb3 2.945(3) 5_655 ?
S5 Yb3 2.7980(19) 3_445 ?
S5 Yb3 2.7980(19) 3_455 ?
S6 Ga1 2.3429(16) 7_556 ?
S6 Ga1 2.3429(16) 7_546 ?
S7 Yb3 2.7184(19) 7_645 ?
S7 Yb3 2.7184(19) 7_655 ?
S8 Yb1 2.6933(4) 3_455 ?
S8 Yb1 2.6933(4) 7_545 ?
S8 Yb1 2.6933(4) 3_445 ?
S8 Yb1 2.6933(4) 7 ?

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
S1 Yb1 S1 92.11(8) 3 3_545 ?
S1 Yb1 S7 99.27(7) 3 . ?
S1 Yb1 S7 99.27(7) 3_545 . ?
S1 Yb1 S8 172.74(6) 3 3_545 ?
S1 Yb1 S8 89.15(4) 3_545 3_545 ?
S7 Yb1 S8 87.57(4) . 3_545 ?
S1 Yb1 S8 89.15(4) 3 3 ?
S1 Yb1 S8 172.74(6) 3_545 3 ?
S7 Yb1 S8 87.57(4) . 3 ?
S8 Yb1 S8 88.727(16) 3_545 3 ?
S1 Yb1 S5 88.43(7) 3 . ?
S1 Yb1 S5 88.43(7) 3_545 . ?
S7 Yb1 S5 168.84(8) . . ?
S8 Yb1 S5 84.46(4) 3_545 . ?
S8 Yb1 S5 84.46(4) 3 . ?
S1 Yb1 Yb1 43.94(4) 3 1_565 ?
S1 Yb1 Yb1 136.06(4) 3_545 1_565 ?
S7 Yb1 Yb1 90.0 . 1_565 ?
S8 Yb1 Yb1 134.364(8) 3_545 1_565 ?
S8 Yb1 Yb1 45.636(8) 3 1_565 ?
S5 Yb1 Yb1 90.0 . 1_565 ?
S1 Yb1 Yb1 136.06(4) 3 1_545 ?
S1 Yb1 Yb1 43.94(4) 3_545 1_545 ?
S7 Yb1 Yb1 90.0 . 1_545 ?
S8 Yb1 Yb1 45.636(8) 3_545 1_545 ?
S8 Yb1 Yb1 134.364(8) 3 1_545 ?
S5 Yb1 Yb1 90.0 . 1_545 ?
Yb1 Yb1 Yb1 180.00(3) 1_565 1_545 ?
S1 Yb1 Yb1 133.11(4) 3 5_655 ?
S1 Yb1 Yb1 133.11(4) 3_545 5_655 ?
S7 Yb1 Yb1 86.59(6) . 5_655 ?
S8 Yb1 Yb1 44.364(8) 3_545 5_655 ?
S8 Yb1 Yb1 44.364(8) 3 5_655 ?
S5 Yb1 Yb1 82.24(6) . 5_655 ?
Yb1 Yb1 Yb1 90.0 1_565 5_655 ?
Yb1 Yb1 Yb1 90.0 1_545 5_655 ?
S2 Yb2 S2 92.95(9) 3 3_545 ?
S2 Yb2 S7 101.33(7) 3 . ?
S2 Yb2 S7 101.33(7) 3_545 . ?
S2 Yb2 S3 85.88(7) 3 5_656 ?
S2 Yb2 S3 85.88(7) 3_545 5_656 ?
S7 Yb2 S3 169.42(9) . 5_656 ?
S7 Yb3 S7 87.70(8) 7_645 7_655 ?
S7 Yb3 S5 131.02(7) 7_645 3 ?
S7 Yb3 S5 73.97(6) 7_655 3 ?
S7 Yb3 S5 73.97(6) 7_645 3_545 ?
S7 Yb3 S5 131.02(7) 7_655 3_545 ?
S5 Yb3 S5 84.61(7) 3 3_545 ?
S2 Ga1 S1 117.80(11) . . ?
S2 Ga1 S6 111.27(7) . 7_556 ?
S1 Ga1 S6 104.35(8) . 7_556 ?
S2 Ga1 S6 111.27(7) . 7_546 ?
S1 Ga1 S6 104.35(8) . 7_546 ?
S6 Ga1 S6 106.99(11) 7_556 7_546 ?
S5 Ga2 S3 108.64(8) . 7_546 ?
S5 Ga2 S3 108.64(8) . 7_556 ?
S3 Ga2 S3 111.25(12) 7_546 7_556 ?
S5 Ga2 S6 115.15(10) . . ?
S3 Ga2 S6 106.59(8) 7_546 . ?
S3 Ga2 S6 106.59(8) 7_556 . ?
Ga1 S1 Yb1 119.60(7) . 3_445 ?
Ga1 S1 Yb1 119.60(7) . 3_455 ?
Yb1 S1 Yb1 92.11(8) 3_445 3_455 ?
Ga1 S2 Yb2 118.36(8) . 3_445 ?
Ga1 S2 Yb2 118.36(8) . 3_455 ?
Yb2 S2 Yb2 92.95(9) 3_445 3_455 ?
Ga2 S3 Ga2 111.25(12) 7_546 7_556 ?
Ga2 S3 Yb2 114.68(8) 7_546 5_656 ?
Ga2 S3 Yb2 114.68(8) 7_556 5_656 ?
Yb2 S4 Yb2 88.10(8) 3_455 3_445 ?
Yb2 S4 Yb3 89.11(2) 3_455 3_455 ?
Yb2 S4 Yb3 156.17(10) 3_445 3_455 ?
Yb2 S4 Yb3 156.17(10) 3_455 3_445 ?
Yb2 S4 Yb3 89.11(2) 3_445 3_445 ?
Yb3 S4 Yb3 83.99(7) 3_455 3_445 ?
Yb2 S4 Yb3 94.51(6) 3_455 5_655 ?
Yb2 S4 Yb3 94.51(6) 3_445 5_655 ?
Yb3 S4 Yb3 109.30(7) 3_455 5_655 ?
Yb3 S4 Yb3 109.30(7) 3_445 5_655 ?
Ga2 S5 Yb1 117.21(10) . . ?
Ga2 S5 Yb3 106.41(7) . 3_445 ?
Yb1 S5 Yb3 118.60(7) . 3_445 ?
Ga2 S5 Yb3 106.41(7) . 3_455 ?
Yb1 S5 Yb3 118.60(7) . 3_455 ?
Yb3 S5 Yb3 84.61(7) 3_445 3_455 ?
Ga2 S6 Ga1 106.95(8) . 7_556 ?
Ga2 S6 Ga1 106.95(8) . 7_546 ?
Ga1 S6 Ga1 106.99(11) 7_556 7_546 ?
Yb2 S7 Yb1 123.20(10) . . ?
Yb2 S7 Yb3 102.06(7) . 7_645 ?
Yb1 S7 Yb3 117.59(7) . 7_645 ?
Yb2 S7 Yb3 102.06(7) . 7_655 ?
Yb1 S7 Yb3 117.59(7) . 7_655 ?
Yb3 S7 Yb3 87.70(8) 7_645 7_655 ?
Yb1 S8 Yb1 180.000(13) 3_455 7_545 ?
Yb1 S8 Yb1 88.727(16) 3_455 3_445 ?
Yb1 S8 Yb1 91.273(16) 7_545 3_445 ?
Yb1 S8 Yb1 91.273(16) 3_455 7 ?
Yb1 S8 Yb1 88.727(16) 7_545 7 ?
Yb1 S8 Yb1 180.0 3_445 7 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.252
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1540907'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga Lu5 S9'
_chemical_formula_weight         1233.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.735(3)
_cell_length_b                   10.033(4)
_cell_length_c                   10.120(4)
_cell_angle_alpha                106.296(4)
_cell_angle_beta                 100.178(5)
_cell_angle_gamma                101.946(3)
_cell_volume                     714.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2006
_cell_measurement_theta_min      2.5267
_cell_measurement_theta_max      27.4817

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    37.356
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7248
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7487
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3229
_reflns_number_gt                2879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0249P)²+1.0422P] 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       0.00232(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3229
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0553
_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
Lu1 Lu 0.13901(4) 0.34263(3) 0.73338(3) 0.00689(8) Uani 1 1 d . . .
Lu2 Lu 0.18990(4) 0.67889(3) 0.62276(3) 0.00542(8) Uani 1 1 d . . .
Lu3 Lu 0.25093(4) 0.00984(3) 0.48854(3) 0.00513(8) Uani 1 1 d . . .
Lu4 Lu 0.36329(4) 0.64655(3) 0.27758(3) 0.00535(8) Uani 1 1 d . . .
Lu5 Lu 0.46198(4) 0.30928(3) 0.04389(3) 0.00612(8) Uani 1 1 d . . .
Ga Ga 0.12375(10) 0.90265(8) 0.02461(8) 0.00724(17) Uani 1 1 d . . .
S1 S 0.0209(2) 0.16686(18) 0.4603(2) 0.0058(3) Uani 1 1 d . . .
S2 S 0.0821(2) 0.50695(19) 0.34464(19) 0.0060(4) Uani 1 1 d . . .
S3 S 0.1505(2) 0.82252(18) 0.21931(19) 0.0062(4) Uani 1 1 d . . .
S4 S 0.1728(2) 0.14984(19) 0.1039(2) 0.0081(4) Uani 1 1 d . . .
S5 S 0.2670(2) 0.49685(17) 0.00526(18) 0.0063(4) Uani 1 1 d . . .
S6 S 0.3587(2) 0.17678(18) 0.76438(19) 0.0055(3) Uani 1 1 d . . .
S7 S 0.5476(2) 0.16745(18) 0.45566(19) 0.0049(3) Uani 1 1 d . . .
S8 S 0.5869(2) 0.48225(18) 0.31633(19) 0.0058(3) Uani 1 1 d . . .
S9 S 0.6846(2) 0.15914(19) 0.10887(19) 0.0085(4) 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
Lu1 S5 2.638(2) 1_556 ?
Lu1 S6 2.6518(19) . ?
Lu1 S2 2.6618(19) 2_566 ?
Lu1 S8 2.6767(19) 2_666 ?
Lu1 S3 2.6975(19) 2_566 ?
Lu1 S1 2.699(2) . ?
Lu1 Lu5 3.7935(12) 1_556 ?
Lu1 Lu2 3.8100(15) . ?
Lu1 Lu4 3.8510(17) 2_666 ?
Lu1 Lu4 3.8922(17) 2_566 ?
Lu1 Lu3 3.9179(13) . ?
Lu1 Lu3 3.9219(12) 2_556 ?
Lu2 S9 2.626(2) 2_666 ?
Lu2 S2 2.6416(19) 2_566 ?
Lu2 S1 2.6555(18) 2_566 ?
Lu2 S7 2.6629(18) 2_666 ?
Lu2 S8 2.7041(19) 2_666 ?
Lu2 S2 2.728(2) . ?
Lu2 Lu5 3.8831(13) 2_666 ?
Lu2 Lu3 3.8992(14) 1_565 ?
Lu2 Lu4 3.9125(15) . ?
Lu3 S7 2.6342(18) . ?
Lu3 S1 2.6387(18) . ?
Lu3 S1 2.6809(19) 2_556 ?
Lu3 S6 2.696(2) . ?
Lu3 S7 2.7042(19) 2_656 ?
Lu3 S3 2.708(2) 1_545 ?
Lu3 Lu3 3.8684(17) 2_656 ?
Lu3 Lu4 3.8805(12) 2_666 ?
Lu3 Lu3 3.8973(17) 2_556 ?
Lu3 Lu2 3.8992(14) 1_545 ?
Lu3 Lu1 3.9219(12) 2_556 ?
Lu4 S5 2.626(2) . ?
Lu4 S2 2.6359(19) . ?
Lu4 S6 2.6670(19) 2_666 ?
Lu4 S8 2.6773(19) . ?
Lu4 S7 2.689(2) 2_666 ?
Lu4 S3 2.7605(19) . ?
Lu4 Lu5 3.8371(14) 2_665 ?
Lu4 Lu1 3.8510(17) 2_666 ?
Lu4 Lu5 3.8527(13) . ?
Lu4 Lu3 3.8805(12) 2_666 ?
Lu4 Lu1 3.8922(17) 2_566 ?
Lu5 S9 2.6260(19) . ?
Lu5 S6 2.657(2) 1_554 ?
Lu5 S8 2.688(2) . ?
Lu5 S5 2.7108(19) . ?
Lu5 S4 2.734(2) . ?
Lu5 S5 2.7657(19) 2_665 ?
Lu5 Lu1 3.7935(12) 1_554 ?
Lu5 Lu4 3.8371(14) 2_665 ?
Lu5 Lu2 3.8831(13) 2_666 ?
Lu5 Lu1 3.9326(12) 2_666 ?
Ga S9 2.242(2) 2_665 ?
Ga S4 2.300(2) 2_565 ?
Ga S4 2.308(2) 1_565 ?
Ga S3 2.321(2) . ?
S1 Lu2 2.6555(18) 2_566 ?
S1 Lu3 2.6809(19) 2_556 ?
S2 Lu2 2.6416(19) 2_566 ?
S2 Lu1 2.6618(19) 2_566 ?
S3 Lu1 2.6975(19) 2_566 ?
S3 Lu3 2.708(2) 1_565 ?
S4 Ga 2.300(2) 2_565 ?
S4 Ga 2.308(2) 1_545 ?
S5 Lu1 2.638(2) 1_554 ?
S5 Lu5 2.7657(19) 2_665 ?
S6 Lu5 2.657(2) 1_556 ?
S6 Lu4 2.6670(19) 2_666 ?
S7 Lu2 2.6629(18) 2_666 ?
S7 Lu4 2.689(2) 2_666 ?
S7 Lu3 2.7042(19) 2_656 ?
S8 Lu1 2.6767(19) 2_666 ?
S8 Lu2 2.7041(19) 2_666 ?
S9 Ga 2.242(2) 2_665 ?
S9 Lu2 2.626(2) 2_666 ?

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
S5 Lu1 S6 89.71(6) 1_556 . ?
S5 Lu1 S2 99.38(6) 1_556 2_566 ?
S6 Lu1 S2 170.19(6) . 2_566 ?
S5 Lu1 S8 87.46(6) 1_556 2_666 ?
S6 Lu1 S8 87.76(6) . 2_666 ?
S2 Lu1 S8 88.96(6) 2_566 2_666 ?
S5 Lu1 S3 92.66(6) 1_556 2_566 ?
S6 Lu1 S3 95.91(6) . 2_566 ?
S2 Lu1 S3 87.40(6) 2_566 2_566 ?
S8 Lu1 S3 176.33(5) 2_666 2_566 ?
S5 Lu1 S1 174.97(5) 1_556 . ?
S6 Lu1 S1 85.46(6) . . ?
S2 Lu1 S1 85.53(6) 2_566 . ?
S8 Lu1 S1 93.75(6) 2_666 . ?
S3 Lu1 S1 86.45(6) 2_566 . ?
S5 Lu1 Lu5 45.61(4) 1_556 1_556 ?
S6 Lu1 Lu5 44.44(4) . 1_556 ?
S2 Lu1 Lu5 144.93(4) 2_566 1_556 ?
S8 Lu1 Lu5 91.05(5) 2_666 1_556 ?
S3 Lu1 Lu5 91.65(5) 2_566 1_556 ?
S1 Lu1 Lu5 129.43(4) . 1_556 ?
S5 Lu1 Lu2 92.29(5) 1_556 . ?
S6 Lu1 Lu2 132.71(4) . . ?
S2 Lu1 Lu2 43.87(4) 2_566 . ?
S8 Lu1 Lu2 45.21(4) 2_666 . ?
S3 Lu1 Lu2 131.12(4) 2_566 . ?
S1 Lu1 Lu2 92.01(5) . . ?
Lu5 Lu1 Lu2 124.495(15) 1_556 . ?
S5 Lu1 Lu4 87.00(4) 1_556 2_666 ?
S6 Lu1 Lu4 43.77(4) . 2_666 ?
S2 Lu1 Lu4 132.47(4) 2_566 2_666 ?
S8 Lu1 Lu4 44.01(4) 2_666 2_666 ?
S3 Lu1 Lu4 139.66(4) 2_566 2_666 ?
S1 Lu1 Lu4 90.47(4) . 2_666 ?
Lu5 Lu1 Lu4 60.25(2) 1_556 2_666 ?
Lu2 Lu1 Lu4 89.152(10) . 2_666 ?
S5 Lu1 Lu4 94.97(4) 1_556 2_566 ?
S6 Lu1 Lu4 140.89(4) . 2_566 ?
S2 Lu1 Lu4 42.46(4) 2_566 2_566 ?
S8 Lu1 Lu4 131.17(4) 2_666 2_566 ?
S3 Lu1 Lu4 45.16(4) 2_566 2_566 ?
S1 Lu1 Lu4 87.92(4) . 2_566 ?
Lu5 Lu1 Lu4 124.28(2) 1_556 2_566 ?
Lu2 Lu1 Lu4 85.965(11) . 2_566 ?
Lu4 Lu1 Lu4 174.801(12) 2_666 2_566 ?
S5 Lu1 Lu3 133.04(4) 1_556 . ?
S6 Lu1 Lu3 43.34(4) . . ?
S2 Lu1 Lu3 127.40(5) 2_566 . ?
S8 Lu1 Lu3 89.34(5) 2_666 . ?
S3 Lu1 Lu3 93.25(5) 2_566 . ?
S1 Lu1 Lu3 42.18(4) . . ?
Lu5 Lu1 Lu3 87.67(3) 1_556 . ?
Lu2 Lu1 Lu3 117.28(3) . . ?
Lu4 Lu1 Lu3 59.926(11) 2_666 . ?
Lu4 Lu1 Lu3 121.066(12) 2_566 . ?
S5 Lu1 Lu3 135.52(4) 1_556 2_556 ?
S6 Lu1 Lu3 88.00(5) . 2_556 ?
S2 Lu1 Lu3 88.07(5) 2_566 2_556 ?
S8 Lu1 Lu3 136.76(5) 2_666 2_556 ?
S3 Lu1 Lu3 43.59(4) 2_566 2_556 ?
S1 Lu1 Lu3 43.02(4) . 2_556 ?
Lu5 Lu1 Lu3 114.70(3) 1_556 2_556 ?
Lu2 Lu1 Lu3 120.73(3) . 2_556 ?
Lu4 Lu1 Lu3 119.49(2) 2_666 2_556 ?
Lu4 Lu1 Lu3 62.01(2) 2_566 2_556 ?
Lu3 Lu1 Lu3 59.62(3) . 2_556 ?
S9 Lu2 S2 97.21(6) 2_666 2_566 ?
S9 Lu2 S1 98.11(6) 2_666 2_566 ?
S2 Lu2 S1 94.00(6) 2_566 2_566 ?
S9 Lu2 S7 92.65(6) 2_666 2_666 ?
S2 Lu2 S7 169.89(6) 2_566 2_666 ?
S1 Lu2 S7 86.80(6) 2_566 2_666 ?
S9 Lu2 S8 86.09(6) 2_666 2_666 ?
S2 Lu2 S8 88.80(6) 2_566 2_666 ?
S1 Lu2 S8 174.60(5) 2_566 2_666 ?
S7 Lu2 S8 89.63(6) 2_666 2_666 ?
S9 Lu2 S2 176.11(5) 2_666 . ?
S2 Lu2 S2 84.75(6) 2_566 . ?
S1 Lu2 S2 85.07(6) 2_566 . ?
S7 Lu2 S2 85.28(6) 2_666 . ?
S8 Lu2 S2 90.60(6) 2_666 . ?
S9 Lu2 Lu1 89.75(5) 2_666 . ?
S2 Lu2 Lu1 44.29(4) 2_566 . ?
S1 Lu2 Lu1 138.28(4) 2_566 . ?
S7 Lu2 Lu1 133.93(4) 2_666 . ?
S8 Lu2 Lu1 44.63(4) 2_666 . ?
S2 Lu2 Lu1 89.33(5) . . ?
S9 Lu2 Lu5 42.32(4) 2_666 2_666 ?
S2 Lu2 Lu5 94.65(5) 2_566 2_666 ?
S1 Lu2 Lu5 140.28(4) 2_566 2_666 ?
S7 Lu2 Lu5 91.12(5) 2_666 2_666 ?
S8 Lu2 Lu5 43.77(4) 2_666 2_666 ?
S2 Lu2 Lu5 134.31(4) . 2_666 ?
Lu1 Lu2 Lu5 61.477(14) . 2_666 ?
S9 Lu2 Lu3 93.17(5) 2_666 1_565 ?
S2 Lu2 Lu3 137.18(4) 2_566 1_565 ?
S1 Lu2 Lu3 43.31(4) 2_566 1_565 ?
S7 Lu2 Lu3 43.83(4) 2_666 1_565 ?
S8 Lu2 Lu3 133.42(4) 2_666 1_565 ?
S2 Lu2 Lu3 87.61(5) . 1_565 ?
Lu1 Lu2 Lu3 176.379(10) . 1_565 ?
Lu5 Lu2 Lu3 119.749(16) 2_666 1_565 ?
S9 Lu2 Lu4 135.29(5) 2_666 . ?
S2 Lu2 Lu4 126.63(4) 2_566 . ?
S1 Lu2 Lu4 88.11(5) 2_566 . ?
S7 Lu2 Lu4 43.28(4) 2_666 . ?
S8 Lu2 Lu4 86.52(4) 2_666 . ?
S2 Lu2 Lu4 42.25(4) . . ?
Lu1 Lu2 Lu4 114.355(17) . . ?
Lu5 Lu2 Lu4 116.50(3) 2_666 . ?
Lu3 Lu2 Lu4 62.028(17) 1_565 . ?
S7 Lu3 S1 101.43(6) . . ?
S7 Lu3 S1 172.28(5) . 2_556 ?
S1 Lu3 S1 85.79(6) . 2_556 ?
S7 Lu3 S6 86.78(6) . . ?
S1 Lu3 S6 85.78(6) . . ?
S1 Lu3 S6 91.09(6) 2_556 . ?
S7 Lu3 S7 87.13(6) . 2_656 ?
S1 Lu3 S7 170.42(5) . 2_656 ?
S1 Lu3 S7 85.47(6) 2_556 2_656 ?
S6 Lu3 S7 90.48(6) . 2_656 ?
S7 Lu3 S3 94.90(6) . 1_545 ?
S1 Lu3 S3 98.70(6) . 1_545 ?
S1 Lu3 S3 86.61(6) 2_556 1_545 ?
S6 Lu3 S3 174.78(5) . 1_545 ?
S7 Lu3 S3 84.68(6) 2_656 1_545 ?
S7 Lu3 Lu3 44.28(4) . 2_656 ?
S1 Lu3 Lu3 145.52(4) . 2_656 ?
S1 Lu3 Lu3 128.28(4) 2_556 2_656 ?
S6 Lu3 Lu3 88.14(4) . 2_656 ?
S7 Lu3 Lu3 42.85(4) 2_656 2_656 ?
S3 Lu3 Lu3 89.62(4) 1_545 2_656 ?
S7 Lu3 Lu4 43.75(4) . 2_666 ?
S1 Lu3 Lu4 90.74(5) . 2_666 ?
S1 Lu3 Lu4 134.43(5) 2_556 2_666 ?
S6 Lu3 Lu4 43.36(4) . 2_666 ?
S7 Lu3 Lu4 92.58(5) 2_656 2_666 ?
S3 Lu3 Lu4 138.63(4) 1_545 2_666 ?
Lu3 Lu3 Lu4 62.59(2) 2_656 2_666 ?
S7 Lu3 Lu3 144.67(4) . 2_556 ?
S1 Lu3 Lu3 43.32(4) . 2_556 ?
S1 Lu3 Lu3 42.47(4) 2_556 2_556 ?
S6 Lu3 Lu3 87.90(4) . 2_556 ?
S7 Lu3 Lu3 127.83(4) 2_656 2_556 ?
S3 Lu3 Lu3 93.54(4) 1_545 2_556 ?
Lu3 Lu3 Lu3 169.827(18) 2_656 2_556 ?
Lu4 Lu3 Lu3 119.36(2) 2_666 2_556 ?
S7 Lu3 Lu2 129.59(4) . 1_545 ?
S1 Lu3 Lu2 127.83(4) . 1_545 ?
S1 Lu3 Lu2 42.80(4) 2_556 1_545 ?
S6 Lu3 Lu2 86.90(5) . 1_545 ?
S7 Lu3 Lu2 42.99(4) 2_656 1_545 ?
S3 Lu3 Lu2 88.23(5) 1_545 1_545 ?
Lu3 Lu3 Lu2 85.563(13) 2_656 1_545 ?
Lu4 Lu3 Lu2 117.05(3) 2_666 1_545 ?
Lu3 Lu3 Lu2 84.871(11) 2_556 1_545 ?
S7 Lu3 Lu1 93.76(5) . . ?
S1 Lu3 Lu1 43.39(4) . . ?
S1 Lu3 Lu1 89.64(5) 2_556 . ?
S6 Lu3 Lu1 42.45(4) . . ?
S7 Lu3 Lu1 132.62(5) 2_656 . ?
S3 Lu3 Lu1 142.09(4) 1_545 . ?
Lu3 Lu3 Lu1 121.199(14) 2_656 . ?
Lu4 Lu3 Lu1 59.18(3) 2_666 . ?
Lu3 Lu3 Lu1 60.242(12) 2_556 . ?
Lu2 Lu3 Lu1 113.66(3) 1_545 . ?
S7 Lu3 Lu1 138.18(4) . 2_556 ?
S1 Lu3 Lu1 90.17(5) . 2_556 ?
S1 Lu3 Lu1 43.39(4) 2_556 2_556 ?
S6 Lu3 Lu1 134.47(4) . 2_556 ?
S7 Lu3 Lu1 86.16(5) 2_656 2_556 ?
S3 Lu3 Lu1 43.38(4) 1_545 2_556 ?
Lu3 Lu3 Lu1 117.43(3) 2_656 2_556 ?
Lu4 Lu3 Lu1 177.537(10) 2_666 2_556 ?
Lu3 Lu3 Lu1 60.14(2) 2_556 2_556 ?
Lu2 Lu3 Lu1 60.67(3) 1_545 2_556 ?
Lu1 Lu3 Lu1 120.38(3) . 2_556 ?
S5 Lu4 S2 96.69(6) . . ?
S5 Lu4 S6 89.74(6) . 2_666 ?
S2 Lu4 S6 171.47(6) . 2_666 ?
S5 Lu4 S8 88.57(6) . . ?
S2 Lu4 S8 98.29(6) . . ?
S6 Lu4 S8 87.43(6) 2_666 . ?
S5 Lu4 S7 171.54(5) . 2_666 ?
S2 Lu4 S7 86.61(6) . 2_666 ?
S6 Lu4 S7 86.27(6) 2_666 2_666 ?
S8 Lu4 S7 98.69(6) . 2_666 ?
S5 Lu4 S3 88.44(6) . . ?
S2 Lu4 S3 86.62(6) . . ?
S6 Lu4 S3 87.96(6) 2_666 . ?
S8 Lu4 S3 174.52(5) . . ?
S7 Lu4 S3 83.96(6) 2_666 . ?
S5 Lu4 Lu5 46.12(4) . 2_665 ?
S2 Lu4 Lu5 141.84(4) . 2_665 ?
S6 Lu4 Lu5 43.78(4) 2_666 2_665 ?
S8 Lu4 Lu5 90.10(4) . 2_665 ?
S7 Lu4 Lu5 128.98(4) 2_666 2_665 ?
S3 Lu4 Lu5 84.51(4) . 2_665 ?
S5 Lu4 Lu1 87.81(4) . 2_666 ?
S2 Lu4 Lu1 142.06(4) . 2_666 ?
S6 Lu4 Lu1 43.45(4) 2_666 2_666 ?
S8 Lu4 Lu1 44.00(4) . 2_666 ?
S7 Lu4 Lu1 94.39(4) 2_666 2_666 ?
S3 Lu4 Lu1 131.25(4) . 2_666 ?
Lu5 Lu4 Lu1 59.131(12) 2_665 2_666 ?
S5 Lu4 Lu5 44.67(4) . . ?
S2 Lu4 Lu5 96.30(5) . . ?
S6 Lu4 Lu5 92.22(5) 2_666 . ?
S8 Lu4 Lu5 44.22(4) . . ?
S7 Lu4 Lu5 142.88(4) 2_666 . ?
S3 Lu4 Lu5 133.09(4) . . ?
Lu5 Lu4 Lu5 64.73(2) 2_665 . ?
Lu1 Lu4 Lu5 61.392(11) 2_666 . ?
S5 Lu4 Lu3 133.67(4) . 2_666 ?
S2 Lu4 Lu3 129.24(5) . 2_666 ?
S6 Lu4 Lu3 43.95(4) 2_666 2_666 ?
S8 Lu4 Lu3 90.13(5) . 2_666 ?
S7 Lu4 Lu3 42.65(4) 2_666 2_666 ?
S3 Lu4 Lu3 88.61(5) . 2_666 ?
Lu5 Lu4 Lu3 87.59(3) 2_665 2_666 ?
Lu1 Lu4 Lu3 60.89(2) 2_666 2_666 ?
Lu5 Lu4 Lu3 122.25(3) . 2_666 ?
S5 Lu4 Lu1 90.14(4) . 2_566 ?
S2 Lu4 Lu1 42.98(4) . 2_566 ?
S6 Lu4 Lu1 131.80(4) 2_666 2_566 ?
S8 Lu4 Lu1 140.75(4) . 2_566 ?
S7 Lu4 Lu1 86.97(4) 2_666 2_566 ?
S3 Lu4 Lu1 43.86(4) . 2_566 ?
Lu5 Lu4 Lu1 116.273(15) 2_665 2_566 ?
Lu1 Lu4 Lu1 174.801(12) 2_666 2_566 ?
Lu5 Lu4 Lu1 119.798(11) . 2_566 ?
Lu3 Lu4 Lu1 117.86(2) 2_666 2_566 ?
S5 Lu4 Lu2 140.73(4) . . ?
S2 Lu4 Lu2 44.10(4) . . ?
S6 Lu4 Lu2 129.03(4) 2_666 . ?
S8 Lu4 Lu2 97.98(4) . . ?
S7 Lu4 Lu2 42.76(4) 2_666 . ?
S3 Lu4 Lu2 87.23(4) . . ?
Lu5 Lu4 Lu2 169.180(12) 2_665 . ?
Lu1 Lu4 Lu2 123.167(14) 2_666 . ?
Lu5 Lu4 Lu2 126.065(19) . . ?
Lu3 Lu4 Lu2 85.22(2) 2_666 . ?
Lu1 Lu4 Lu2 60.815(14) 2_566 . ?
S9 Lu5 S6 98.28(6) . 1_554 ?
S9 Lu5 S8 86.43(6) . . ?
S6 Lu5 S8 170.65(5) 1_554 . ?
S9 Lu5 S5 171.93(5) . . ?
S6 Lu5 S5 88.06(6) 1_554 . ?
S8 Lu5 S5 86.61(6) . . ?
S9 Lu5 S4 94.34(6) . . ?
S6 Lu5 S4 96.01(6) 1_554 . ?
S8 Lu5 S4 91.66(6) . . ?
S5 Lu5 S4 89.93(6) . . ?
S9 Lu5 S5 92.75(6) . 2_665 ?
S6 Lu5 S5 87.02(6) 1_554 2_665 ?
S8 Lu5 S5 84.68(6) . 2_665 ?
S5 Lu5 S5 82.55(6) . 2_665 ?
S4 Lu5 S5 171.80(5) . 2_665 ?
S9 Lu5 Lu1 142.60(4) . 1_554 ?
S6 Lu5 Lu1 44.34(4) 1_554 1_554 ?
S8 Lu5 Lu1 130.65(4) . 1_554 ?
S5 Lu5 Lu1 44.06(4) . 1_554 ?
S4 Lu5 Lu1 89.83(5) . 1_554 ?
S5 Lu5 Lu1 87.03(5) 2_665 1_554 ?
S9 Lu5 Lu4 94.79(4) . 2_665 ?
S6 Lu5 Lu4 43.99(4) 1_554 2_665 ?
S8 Lu5 Lu4 127.86(5) . 2_665 ?
S5 Lu5 Lu4 86.29(4) . 2_665 ?
S4 Lu5 Lu4 139.88(4) . 2_665 ?
S5 Lu5 Lu4 43.18(4) 2_665 2_665 ?
Lu1 Lu5 Lu4 60.62(3) 1_554 2_665 ?
S9 Lu5 Lu4 130.39(4) . . ?
S6 Lu5 Lu4 130.96(4) 1_554 . ?
S8 Lu5 Lu4 43.99(4) . . ?
S5 Lu5 Lu4 42.92(4) . . ?
S4 Lu5 Lu4 87.02(5) . . ?
S5 Lu5 Lu4 85.25(5) 2_665 . ?
Lu1 Lu5 Lu4 86.89(3) 1_554 . ?
Lu4 Lu5 Lu4 115.27(2) 2_665 . ?
S9 Lu5 Lu2 42.33(4) . 2_666 ?
S6 Lu5 Lu2 140.11(4) 1_554 2_666 ?
S8 Lu5 Lu2 44.10(4) . 2_666 ?
S5 Lu5 Lu2 130.61(4) . 2_666 ?
S4 Lu5 Lu2 93.67(5) . 2_666 ?
S5 Lu5 Lu2 88.80(5) 2_665 2_666 ?
Lu1 Lu5 Lu2 173.707(11) 1_554 2_666 ?
Lu4 Lu5 Lu2 118.60(3) 2_665 2_666 ?
Lu4 Lu5 Lu2 88.07(3) . 2_666 ?
S9 Lu5 Lu1 87.13(5) . 2_666 ?
S6 Lu5 Lu1 129.06(4) 1_554 2_666 ?
S8 Lu5 Lu1 42.75(4) . 2_666 ?
S5 Lu5 Lu1 84.99(5) . 2_666 ?
S4 Lu5 Lu1 134.28(5) . 2_666 ?
S5 Lu5 Lu1 42.04(4) 2_665 2_666 ?
Lu1 Lu5 Lu1 115.64(3) 1_554 2_666 ?
Lu4 Lu5 Lu1 85.17(3) 2_665 2_666 ?
Lu4 Lu5 Lu1 59.28(3) . 2_666 ?
Lu2 Lu5 Lu1 58.35(2) 2_666 2_666 ?
S9 Ga S4 113.82(8) 2_665 2_565 ?
S9 Ga S4 110.51(7) 2_665 1_565 ?
S4 Ga S4 96.11(7) 2_565 1_565 ?
S9 Ga S3 112.76(7) 2_665 . ?
S4 Ga S3 113.50(7) 2_565 . ?
S4 Ga S3 108.84(7) 1_565 . ?
Lu3 S1 Lu2 167.10(8) . 2_566 ?
Lu3 S1 Lu3 94.21(6) . 2_556 ?
Lu2 S1 Lu3 93.88(6) 2_566 2_556 ?
Lu3 S1 Lu1 94.43(6) . . ?
Lu2 S1 Lu1 95.07(6) 2_566 . ?
Lu3 S1 Lu1 93.60(6) 2_556 . ?
Lu4 S2 Lu2 168.62(8) . 2_566 ?
Lu4 S2 Lu1 94.56(6) . 2_566 ?
Lu2 S2 Lu1 91.85(6) 2_566 2_566 ?
Lu4 S2 Lu2 93.65(6) . . ?
Lu2 S2 Lu2 95.25(6) 2_566 . ?
Lu1 S2 Lu2 94.25(6) 2_566 . ?
Ga S3 Lu1 121.79(7) . 2_566 ?
Ga S3 Lu3 121.38(8) . 1_565 ?
Lu1 S3 Lu3 93.03(6) 2_566 1_565 ?
Ga S3 Lu4 126.22(8) . . ?
Lu1 S3 Lu4 90.97(6) 2_566 . ?
Lu3 S3 Lu4 94.78(6) 1_565 . ?
Ga S4 Ga 83.89(7) 2_565 1_545 ?
Ga S4 Lu5 122.92(8) 2_565 . ?
Ga S4 Lu5 116.75(7) 1_545 . ?
Lu4 S5 Lu1 174.75(8) . 1_554 ?
Lu4 S5 Lu5 92.42(6) . . ?
Lu1 S5 Lu5 90.33(5) 1_554 . ?
Lu4 S5 Lu5 90.71(5) . 2_665 ?
Lu1 S5 Lu5 93.37(6) 1_554 2_665 ?
Lu5 S5 Lu5 97.45(6) . 2_665 ?
Lu1 S6 Lu5 91.22(6) . 1_556 ?
Lu1 S6 Lu4 92.78(6) . 2_666 ?
Lu5 S6 Lu4 92.23(6) 1_556 2_666 ?
Lu1 S6 Lu3 94.21(6) . . ?
Lu5 S6 Lu3 172.48(7) 1_556 . ?
Lu4 S6 Lu3 92.70(6) 2_666 . ?
Lu3 S7 Lu2 169.72(8) . 2_666 ?
Lu3 S7 Lu4 93.60(6) . 2_666 ?
Lu2 S7 Lu4 93.96(6) 2_666 2_666 ?
Lu3 S7 Lu3 92.87(6) . 2_656 ?
Lu2 S7 Lu3 93.18(6) 2_666 2_656 ?
Lu4 S7 Lu3 96.55(6) 2_666 2_656 ?
Lu1 S8 Lu4 91.99(6) 2_666 . ?
Lu1 S8 Lu5 94.28(6) 2_666 . ?
Lu4 S8 Lu5 91.79(6) . . ?
Lu1 S8 Lu2 90.16(6) 2_666 2_666 ?
Lu4 S8 Lu2 175.39(8) . 2_666 ?
Lu5 S8 Lu2 92.13(6) . 2_666 ?
Ga S9 Lu5 121.36(8) 2_665 . ?
Ga S9 Lu2 120.66(8) 2_665 2_666 ?
Lu5 S9 Lu2 95.34(6) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.830
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.336
