# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CSZ11
_database_code_depnum_ccdc_archive 'CCDC 1906312'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Soochow University
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C816.48 H1866.24 In112 N116.64 Se226.32'
_chemical_formula_sum            'C816.48 H1866.24 In112 N116.64 Se226.32'
_chemical_formula_weight         44051.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   31.0100(17)
_cell_length_b                   31.0100(17)
_cell_length_c                   36.8077(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35395(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8630
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      13.71

_exptl_crystal_description       quadrangular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             20764
_exptl_transmission_factor_min   0.6152
_exptl_transmission_factor_max   0.7446
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104501
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         20.809
_diffrn_reflns_theta_full        20.809
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9262
_reflns_number_gt                6001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+519.0937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9262
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.09660(5) 0.54642(5) 0.29726(4) 0.1005(6) Uani 1 1 d . . . . .
Se1 Se 0.10563(8) 0.60563(8) 0.2500 0.179(2) Uani 1 2 d S T P . .
In2 In 0.01253(5) 0.47733(5) 0.35948(4) 0.0846(5) Uani 1 1 d . . . . .
Se2 Se 0.02156(8) 0.51346(8) 0.29803(6) 0.0993(7) Uani 1 1 d . . . . .
Se3 Se 0.11425(12) 0.59390(9) 0.35200(9) 0.1499(12) Uani 1 1 d . . . . .
In3 In 0.12221(5) 0.53659(6) 0.40131(4) 0.1069(6) Uani 1 1 d . . . . .
In4 In 0.13340(5) 0.43270(5) 0.33577(4) 0.0941(5) Uani 1 1 d . . . . .
Se4 Se 0.15664(9) 0.49072(9) 0.29089(8) 0.1286(10) Uani 1 1 d . . . . .
Se5 Se 0.08647(7) 0.46021(7) 0.39018(5) 0.0878(6) Uani 1 1 d . . . . .
In5 In 0.03352(6) 0.35285(5) 0.34958(5) 0.1086(6) Uani 1 1 d . . . . .
In6 In 0.01624(6) 0.52229(7) 0.46004(5) 0.1269(7) Uani 1 1 d . . . . .
Se6 Se 0.09322(10) 0.37186(8) 0.30320(7) 0.1220(9) Uani 1 1 d . . . . .
Se7 Se -0.02849(8) 0.40681(8) 0.34774(6) 0.0984(7) Uani 1 1 d . . . . .
In7 In 0.23936(6) 0.46686(8) 0.38378(7) 0.1535(9) Uani 1 1 d . . . . .
Se9 Se 0.19684(9) 0.39846(10) 0.36877(10) 0.1515(12) Uani 1 1 d . . . . .
Se10 Se 0.20073(9) 0.52560(13) 0.41929(10) 0.1594(13) Uani 1 1 d . . . . .
Se11 Se 0.08507(10) 0.56796(12) 0.45696(9) 0.1576(14) Uani 1 1 d . . . . .
Se12 Se 0.02994(9) 0.44710(10) 0.48642(8) 0.1369(11) Uani 1 1 d . . . . .
Se14 Se 0.00676(14) 0.28000(9) 0.32776(13) 0.1926(17) Uani 1 1 d . . . . .
Se17 Se -0.03107(8) 0.52424(11) 0.40281(8) 0.1361(11) Uani 1 1 d . . . . .
Se13 Se 0.28923(16) 0.4474(3) 0.44106(13) 0.211(4) Uani 0.641(6) 1 d . . P A 1
Se15 Se 0.35613(12) 0.43146(15) 0.41641(10) 0.1115(18) Uani 0.641(6) 1 d . . P
A 1
Se16 Se 0.3160(2) 0.4454(3) 0.4048(2) 0.146(4) Uani 0.359(6) 1 d . . P A 2


_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
In1 Se2 2.542(3) . ?
In1 Se1 2.545(3) . ?
In1 Se4 2.551(3) . ?
In1 Se3 2.555(3) . ?
Se1 In1 2.545(3) 7_455 ?
In2 Se2 2.540(3) . ?
In2 Se17 2.547(3) . ?
In2 Se7 2.567(3) . ?
In2 Se5 2.611(2) . ?
Se3 In3 2.552(4) . ?
In3 Se11 2.543(3) . ?
In3 Se10 2.546(3) . ?
In3 Se5 2.647(3) . ?
In4 Se9 2.544(3) . ?
In4 Se4 2.547(3) . ?
In4 Se6 2.559(3) . ?
In4 Se5 2.618(3) . ?
In5 Se16 2.420(7) 3 ?
In5 Se14 2.537(4) . ?
In5 Se7 2.550(3) . ?
In5 Se6 2.586(3) . ?
In5 Se15 2.690(4) 3 ?
In6 Se12 2.561(4) . ?
In6 Se11 2.564(3) . ?
In6 Se17 2.568(3) . ?
In6 Se12 2.615(3) 9_566 ?
In7 Se10 2.542(5) . ?
In7 Se14 2.551(5) 4 ?
In7 Se9 2.558(4) . ?
In7 Se16 2.586(8) . ?
In7 Se13 2.684(5) . ?
Se12 In6 2.614(3) 9_566 ?
Se14 In7 2.551(5) 3 ?
Se13 Se15 2.317(6) . ?
Se15 In5 2.690(4) 4 ?
Se16 In5 2.420(7) 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
_geom_angle_publ_flag
Se2 In1 Se1 113.49(10) . . ?
Se2 In1 Se4 113.39(10) . . ?
Se1 In1 Se4 110.21(9) . . ?
Se2 In1 Se3 114.78(12) . . ?
Se1 In1 Se3 95.72(10) . . ?
Se4 In1 Se3 107.84(12) . . ?
In1 Se1 In1 107.97(15) . 7_455 ?
Se2 In2 Se17 111.36(11) . . ?
Se2 In2 Se7 106.29(9) . . ?
Se17 In2 Se7 109.21(11) . . ?
Se2 In2 Se5 112.23(9) . . ?
Se17 In2 Se5 108.13(9) . . ?
Se7 In2 Se5 109.57(9) . . ?
In2 Se2 In1 106.76(9) . . ?
In3 Se3 In1 100.39(11) . . ?
Se11 In3 Se10 105.96(12) . . ?
Se11 In3 Se3 105.23(14) . . ?
Se10 In3 Se3 111.75(14) . . ?
Se11 In3 Se5 106.09(10) . . ?
Se10 In3 Se5 108.71(12) . . ?
Se3 In3 Se5 118.20(9) . . ?
Se9 In4 Se4 112.68(11) . . ?
Se9 In4 Se6 107.01(12) . . ?
Se4 In4 Se6 110.77(11) . . ?
Se9 In4 Se5 101.57(11) . . ?
Se4 In4 Se5 115.04(10) . . ?
Se6 In4 Se5 109.15(9) . . ?
In4 Se4 In1 102.25(11) . . ?
In2 Se5 In4 102.90(8) . . ?
In2 Se5 In3 104.64(9) . . ?
In4 Se5 In3 100.21(9) . . ?
Se16 In5 Se14 86.2(2) 3 . ?
Se16 In5 Se7 122.4(3) 3 . ?
Se14 In5 Se7 109.21(13) . . ?
Se16 In5 Se6 117.9(3) 3 . ?
Se14 In5 Se6 103.19(14) . . ?
Se7 In5 Se6 111.88(10) . . ?
Se14 In5 Se15 117.07(14) . 3 ?
Se7 In5 Se15 107.69(13) . 3 ?
Se6 In5 Se15 107.82(13) . 3 ?
Se12 In6 Se11 112.42(14) . . ?
Se12 In6 Se17 115.29(12) . . ?
Se11 In6 Se17 115.24(14) . . ?
Se12 In6 Se12 97.79(11) . 9_566 ?
Se11 In6 Se12 106.78(11) . 9_566 ?
Se17 In6 Se12 107.28(11) . 9_566 ?
In4 Se6 In5 101.96(10) . . ?
In5 Se7 In2 100.42(9) . . ?
Se10 In7 Se14 114.74(16) . 4 ?
Se10 In7 Se9 117.54(13) . . ?
Se14 In7 Se9 110.24(17) 4 . ?
Se10 In7 Se16 117.7(3) . . ?
Se14 In7 Se16 82.52(18) 4 . ?
Se9 In7 Se16 109.0(3) . . ?
Se10 In7 Se13 91.67(19) . . ?
Se14 In7 Se13 114.99(16) 4 . ?
Se9 In7 Se13 106.3(2) . . ?
In4 Se9 In7 98.96(12) . . ?
In7 Se10 In3 114.40(13) . . ?
In3 Se11 In6 101.62(11) . . ?
In6 Se12 In6 82.21(11) . 9_566 ?
In5 Se14 In7 94.54(15) . 3 ?
In2 Se17 In6 101.36(11) . . ?
Se15 Se13 In7 104.9(2) . . ?
Se13 Se15 In5 103.78(18) . 4 ?
In5 Se16 In7 96.5(3) 4 . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_CSZ12
_database_code_depnum_ccdc_archive 'CCDC 1906313'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Soochow University
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C347.64 H811.16 In60 N57.94 Se118.97'
_chemical_formula_sum            'C347.64 H811.16 In60 N57.94 Se118.97'
_chemical_formula_weight         22087.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6136(10)
_cell_length_b                   24.8147(9)
_cell_length_c                   24.0930(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.6160(10)
_cell_angle_gamma                90
_cell_volume                     16476.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6030
_cell_measurement_theta_min      2.7714
_cell_measurement_theta_max      23.5319

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             10288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    8.663
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42478
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15009
_reflns_number_gt                9804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15009
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.41504(3) 0.31431(3) 0.39208(3) 0.0345(2) Uani 1 1 d . . . . .
Se1 Se 0.5000 0.13472(8) 0.2500 0.0597(6) Uani 1 2 d S T P . .
In02 In 0.30138(3) 0.23556(3) 0.46860(3) 0.0390(2) Uani 1 1 d . . . . .
Se2 Se 0.45627(5) 0.28113(5) 0.30726(5) 0.0466(3) Uani 1 1 d . . . . .
In03 In 0.49893(3) 0.19382(3) 0.33770(3) 0.0417(2) Uani 1 1 d . . . . .
Se3 Se 0.45115(5) 0.12606(5) 0.39389(5) 0.0461(3) Uani 1 1 d . . . . .
In04 In 0.43471(3) 0.17384(3) 0.48459(3) 0.0388(2) Uani 1 1 d . . . . .
Se4 Se 0.57767(5) 0.22070(6) 0.39414(6) 0.0566(4) Uani 1 1 d . . . . .
In05 In 0.54525(3) 0.28318(4) 0.46872(4) 0.0458(2) Uani 1 1 d . . . . .
Se5 Se 0.56741(5) 0.38007(6) 0.44533(6) 0.0554(4) Uani 1 1 d . . . . .
In06 In 0.52663(4) 0.21709(4) 0.61510(4) 0.0598(3) Uani 1 1 d . U . . .
Se6 Se 0.59262(5) 0.26198(6) 0.56132(6) 0.0588(4) Uani 1 1 d . . . . .
In07 In 0.49244(4) 0.43987(4) 0.45600(5) 0.0668(3) Uani 1 1 d . . . . .
Se7 Se 0.41629(5) 0.41771(5) 0.39283(5) 0.0466(3) Uani 1 1 d . . . . .
In08 In 0.5000 0.23299(7) 0.7500 0.0741(5) Uani 1 2 d S T P . .
Se8 Se 0.32490(4) 0.28744(5) 0.38148(5) 0.0410(3) Uani 1 1 d . . . . .
Se9 Se 0.34675(5) 0.15127(5) 0.50122(5) 0.0457(3) Uani 1 1 d . . . . .
Se0M Se 0.56756(7) 0.17832(8) 0.70578(6) 0.0895(6) Uani 1 1 d . U . . .
Se10 Se 0.48856(5) 0.13516(6) 0.56533(5) 0.0572(4) Uani 1 1 d . . . . .
Se11 Se 0.28783(4) 0.29689(5) 0.55312(5) 0.0447(3) Uani 1 1 d . . . . .
Se12 Se 0.45230(4) 0.27829(5) 0.48744(5) 0.0386(3) Uani 1 1 d . . . . .
Se13 Se 0.45847(18) 0.4048(2) 0.5596(2) 0.0497(16) Uiso 0.265(3) 1 d . . P A 1
Se14 Se 0.4763(2) 0.4789(2) 0.6172(2) 0.0677(19) Uiso 0.265(3) 1 d . . P A 1
Se15 Se 0.48039(9) 0.46259(9) 0.55628(12) 0.0884(9) Uani 0.735(3) 1 d . . P A 2
Se16 Se 0.5387(7) 0.3284(7) 0.7940(8) 0.088(6) Uiso 0.106(4) 1 d . . P B 1
Se17 Se 0.5409(7) 0.3039(7) 0.8852(8) 0.085(6) Uiso 0.106(4) 1 d . . P B 1
Se18 Se 0.53012(6) 0.28365(7) 0.83974(7) 0.0634(6) Uani 0.894(4) 1 d . . P B 2


_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
In01 Se2 2.5384(14) . ?
In01 Se7 2.5660(14) . ?
In01 Se8 2.5739(14) . ?
In01 Se12 2.6151(13) . ?
Se1 In03 2.5739(13) . ?
Se1 In03 2.5740(13) 2_655 ?
In02 Se9 2.5372(15) . ?
In02 Se8 2.5801(14) . ?
In02 Se11 2.5882(14) . ?
In02 Se11 2.6132(14) 7_556 ?
In02 In02 3.3759(16) 7_556 ?
Se2 In03 2.5515(15) . ?
In03 Se3 2.5741(14) . ?
In03 Se4 2.5785(16) . ?
Se3 In04 2.5520(14) . ?
In04 Se9 2.5487(15) . ?
In04 Se10 2.5595(14) . ?
In04 Se12 2.6371(15) . ?
Se4 In05 2.5762(16) . ?
In05 Se5 2.5526(16) . ?
In05 Se6 2.5684(16) . ?
In05 Se12 2.6368(14) . ?
Se5 In07 2.5731(17) . ?
In06 Se10 2.5528(18) . ?
In06 Se6 2.5571(18) . ?
In06 Se18 2.5657(19) 2_656 ?
In06 Se0M 2.5817(17) . ?
In06 Se17 2.849(19) 2_656 ?
In07 Se15 2.523(3) . ?
In07 Se15 2.557(3) 5_666 ?
In07 Se7 2.5762(15) . ?
In07 Se14 2.848(6) 5_666 ?
In07 Se13 2.858(5) . ?
In08 Se0M 2.590(2) 2_656 ?
In08 Se0M 2.590(2) . ?
In08 Se18 2.5923(19) 2_656 ?
In08 Se18 2.5924(19) . ?
In08 Se16 2.781(18) . ?
In08 Se16 2.781(18) 2_656 ?
Se11 In02 2.6131(14) 7_556 ?
Se13 Se14 2.337(8) . ?
Se13 Se17 2.83(2) 2_656 ?
Se14 In07 2.848(6) 5_666 ?
Se15 In07 2.557(3) 5_666 ?
Se16 Se17 2.28(3) . ?
Se17 Se13 2.83(2) 2_656 ?
Se17 In06 2.848(19) 2_656 ?
Se18 In06 2.5656(19) 2_656 ?

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 In01 Se7 108.88(5) . . ?
Se2 In01 Se8 108.44(5) . . ?
Se7 In01 Se8 105.80(5) . . ?
Se2 In01 Se12 115.14(5) . . ?
Se7 In01 Se12 109.34(5) . . ?
Se8 In01 Se12 108.84(5) . . ?
In03 Se1 In03 110.52(8) . 2_655 ?
Se9 In02 Se8 121.24(5) . . ?
Se9 In02 Se11 109.52(5) . . ?
Se8 In02 Se11 113.76(5) . . ?
Se9 In02 Se11 104.41(5) . 7_556 ?
Se8 In02 Se11 105.86(5) . 7_556 ?
Se11 In02 Se11 99.06(4) . 7_556 ?
Se9 In02 In02 116.67(5) . 7_556 ?
Se8 In02 In02 121.36(5) . 7_556 ?
Se11 In02 In02 49.85(3) . 7_556 ?
Se11 In02 In02 49.21(3) 7_556 7_556 ?
In01 Se2 In03 105.45(5) . . ?
Se2 In03 Se1 106.08(5) . . ?
Se2 In03 Se3 117.60(5) . . ?
Se1 In03 Se3 95.30(5) . . ?
Se2 In03 Se4 106.89(5) . . ?
Se1 In03 Se4 121.82(4) . . ?
Se3 In03 Se4 109.56(5) . . ?
In04 Se3 In03 105.76(5) . . ?
Se9 In04 Se3 104.79(5) . . ?
Se9 In04 Se10 108.17(5) . . ?
Se3 In04 Se10 110.51(5) . . ?
Se9 In04 Se12 112.81(5) . . ?
Se3 In04 Se12 115.88(5) . . ?
Se10 In04 Se12 104.57(5) . . ?
In05 Se4 In03 101.82(5) . . ?
Se5 In05 Se6 105.58(6) . . ?
Se5 In05 Se4 108.31(6) . . ?
Se6 In05 Se4 107.60(6) . . ?
Se5 In05 Se12 109.30(5) . . ?
Se6 In05 Se12 106.85(5) . . ?
Se4 In05 Se12 118.46(5) . . ?
In05 Se5 In07 108.40(6) . . ?
Se10 In06 Se6 113.23(6) . . ?
Se10 In06 Se18 117.87(7) . 2_656 ?
Se6 In06 Se18 114.10(7) . 2_656 ?
Se10 In06 Se0M 104.24(7) . . ?
Se6 In06 Se0M 107.65(7) . . ?
Se18 In06 Se0M 97.33(6) 2_656 . ?
Se10 In06 Se17 110.6(4) . 2_656 ?
Se6 In06 Se17 99.0(4) . 2_656 ?
Se0M In06 Se17 122.4(4) . 2_656 ?
In06 Se6 In05 100.90(5) . . ?
Se15 In07 Se15 87.52(11) . 5_666 ?
Se15 In07 Se5 112.34(7) . . ?
Se15 In07 Se5 106.90(7) 5_666 . ?
Se15 In07 Se7 117.47(8) . . ?
Se15 In07 Se7 111.61(7) 5_666 . ?
Se5 In07 Se7 116.73(6) . . ?
Se5 In07 Se14 93.99(13) . 5_666 ?
Se7 In07 Se14 93.04(13) . 5_666 ?
Se5 In07 Se13 102.83(11) . . ?
Se7 In07 Se13 98.65(11) . . ?
Se14 In07 Se13 152.32(16) 5_666 . ?
In01 Se7 In07 103.17(5) . . ?
Se0M In08 Se0M 116.82(12) 2_656 . ?
Se0M In08 Se18 113.30(5) 2_656 2_656 ?
Se0M In08 Se18 96.46(5) . 2_656 ?
Se0M In08 Se18 96.46(5) 2_656 . ?
Se0M In08 Se18 113.31(5) . . ?
Se18 In08 Se18 121.98(11) 2_656 . ?
Se0M In08 Se16 124.0(4) 2_656 . ?
Se0M In08 Se16 109.5(4) . . ?
Se0M In08 Se16 109.5(4) 2_656 2_656 ?
Se0M In08 Se16 124.0(4) . 2_656 ?
Se16 In08 Se16 63.2(7) . 2_656 ?
In01 Se8 In02 109.88(5) . . ?
In02 Se9 In04 103.12(5) . . ?
In06 Se0M In08 82.22(6) . . ?
In06 Se10 In04 105.11(6) . . ?
In02 Se11 In02 80.94(4) . 7_556 ?
In01 Se12 In05 99.63(5) . . ?
In01 Se12 In04 104.57(5) . . ?
In05 Se12 In04 102.73(5) . . ?
Se14 Se13 Se17 115.0(4) . 2_656 ?
Se14 Se13 In07 102.1(2) . . ?
Se17 Se13 In07 133.3(4) 2_656 . ?
Se13 Se14 In07 104.5(2) . 5_666 ?
In07 Se15 In07 92.48(11) . 5_666 ?
Se17 Se16 In08 97.3(8) . . ?
Se16 Se17 Se13 102.5(8) . 2_656 ?
Se16 Se17 In06 102.8(8) . 2_656 ?
Se13 Se17 In06 130.9(7) 2_656 2_656 ?
In06 Se18 In08 82.48(6) 2_656 . ?

_refine_diff_density_max         2.855
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.192



