# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ISP-3
_database_code_depnum_ccdc_archive 'CCDC 2106327'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2022-01-25 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         ?
_chemical_formula_sum            'C5.45 H13.09 In1.82 N1.09 Se3.27'
_chemical_formula_weight         561.17

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'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.6419(18)
_cell_length_b                   19.642(10)
_cell_length_c                   33.131(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12782(10)
_cell_formula_units_Z            44
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7887
_cell_measurement_theta_min      2.371
_cell_measurement_theta_max      27.7555

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_F_000             11168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    13.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55908
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11278
_reflns_number_gt                5897
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1252P)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         11278
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 0.47689(7) 0.25280(7) 0.03500(4) 0.0401(4) Uani 1 1 d . . . . .
In2 In 0.33879(7) 0.23275(7) 0.12996(4) 0.0408(4) Uani 1 1 d . . . . .
In3 In 0.51876(7) 0.11796(7) 0.13152(4) 0.0421(4) Uani 1 1 d . . . . .
In4 In 0.49424(7) 0.27697(8) 0.21408(4) 0.0435(4) Uani 1 1 d . . . . .
In5 In 0.45252(7) 0.41279(7) 0.12077(4) 0.0403(4) Uani 1 1 d . . . . .
In6 In 0.63001(7) 0.29873(7) 0.11622(4) 0.0394(4) Uani 1 1 d . . . . .
In7 In 0.60269(7) 0.44671(8) 0.19914(4) 0.0438(4) Uani 1 1 d . . . . .
In8 In 0.38586(7) 0.10462(8) 0.22142(4) 0.0436(4) Uani 1 1 d . . . . .
Se9 Se 0.39657(11) 0.32903(11) 0.17117(6) 0.0438(5) Uani 1 1 d . . . . .
In10 In 0.30941(7) 0.36384(7) 0.03955(4) 0.0416(4) Uani 1 1 d . . . . .
Se7 Se 0.42392(10) 0.16614(10) 0.08538(6) 0.0418(5) Uani 1 1 d . . . . .
Se5 Se 0.53663(10) 0.35235(10) 0.07210(6) 0.0414(5) Uani 1 1 d . . . . .
In13 In 0.64954(7) 0.14487(7) 0.04048(4) 0.0422(4) Uani 1 1 d . . . . .
Se15 Se 0.58200(11) 0.21428(11) 0.16931(6) 0.0436(5) Uani 1 1 d . . . . .
Se12 Se 0.71767(11) 0.23870(11) 0.07445(7) 0.0496(6) Uani 1 1 d . . . . .
Se6 Se 0.56170(12) 0.19213(13) -0.00839(6) 0.0552(6) Uani 1 1 d . . . . .
Se3 Se 0.36356(12) 0.46449(11) 0.07662(7) 0.0536(6) Uani 1 1 d . . . . .
Se2 Se 0.24612(11) 0.28317(11) 0.08713(7) 0.0501(6) Uani 1 1 d . . . . .
Se13 Se 0.60382(13) 0.05569(12) 0.08951(7) 0.0597(7) Uani 1 1 d . . . . .
Se4 Se 0.22604(11) 0.43444(10) -0.00095(6) 0.0457(5) Uani 1 1 d . . . . .
Se1 Se 0.38368(12) 0.29657(12) -0.00893(7) 0.0538(6) Uani 1 1 d . . . . .
Se14 Se 0.46939(11) 0.03395(11) 0.18029(7) 0.0495(6) Uani 1 1 d . . . . .
Se8 Se 0.28698(11) 0.15051(12) 0.17872(7) 0.0539(6) Uani 1 1 d . . . . .
Se10 Se 0.50890(12) 0.50696(11) 0.15998(7) 0.0518(6) Uani 1 1 d . . . . .
Se11 Se 0.69063(11) 0.39346(12) 0.15137(7) 0.0553(6) Uani 1 1 d . . . . .
Se16 Se 0.44596(13) 0.19411(13) 0.26389(7) 0.0601(7) Uani 1 1 d . . . . .
Se18 Se 0.68318(11) 0.52962(12) 0.23240(7) 0.0531(6) Uani 1 1 d . . . . .
Se17 Se 0.55291(14) 0.36885(13) 0.25293(7) 0.0685(8) 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
In1 Se1 2.492(3) . ?
In1 Se6 2.502(3) . ?
In1 Se5 2.591(3) . ?
In1 Se7 2.601(3) . ?
In2 Se8 2.501(3) . ?
In2 Se2 2.512(3) . ?
In2 Se7 2.586(3) . ?
In2 Se9 2.594(3) . ?
In3 Se13 2.495(3) . ?
In3 Se14 2.505(3) . ?
In3 Se15 2.586(3) . ?
In3 Se7 2.589(3) . ?
In4 Se17 2.498(3) . ?
In4 Se16 2.504(3) . ?
In4 Se15 2.586(3) . ?
In4 Se9 2.598(3) . ?
In5 Se3 2.495(3) . ?
In5 Se10 2.517(3) . ?
In5 Se9 2.589(3) . ?
In5 Se5 2.596(3) . ?
In6 Se11 2.497(3) . ?
In6 Se12 2.504(2) . ?
In6 Se5 2.571(2) . ?
In6 Se15 2.595(3) . ?
In7 Se18 2.523(3) . ?
In7 Se17 2.544(3) . ?
In7 Se10 2.545(3) . ?
In7 Se11 2.566(3) . ?
In8 Se18 2.520(3) 3_645 ?
In8 Se16 2.542(3) . ?
In8 Se14 2.545(3) . ?
In8 Se8 2.566(3) . ?
In10 Se4 2.531(2) . ?
In10 Se1 2.540(3) . ?
In10 Se2 2.558(3) . ?
In10 Se3 2.559(3) . ?
In13 Se4 2.530(2) 4 ?
In13 Se12 2.540(3) . ?
In13 Se6 2.542(3) . ?
In13 Se13 2.552(3) . ?
Se4 In13 2.530(2) 4_455 ?
Se18 In8 2.520(3) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 In1 Se6 108.54(9) . . ?
Se1 In1 Se5 110.45(9) . . ?
Se6 In1 Se5 109.30(9) . . ?
Se1 In1 Se7 107.86(9) . . ?
Se6 In1 Se7 108.86(9) . . ?
Se5 In1 Se7 111.76(9) . . ?
Se8 In2 Se2 108.95(9) . . ?
Se8 In2 Se7 107.77(9) . . ?
Se2 In2 Se7 110.21(9) . . ?
Se8 In2 Se9 107.99(9) . . ?
Se2 In2 Se9 109.09(9) . . ?
Se7 In2 Se9 112.74(8) . . ?
Se13 In3 Se14 107.22(9) . . ?
Se13 In3 Se15 107.88(9) . . ?
Se14 In3 Se15 110.82(9) . . ?
Se13 In3 Se7 109.37(10) . . ?
Se14 In3 Se7 110.07(9) . . ?
Se15 In3 Se7 111.35(9) . . ?
Se17 In4 Se16 107.73(10) . . ?
Se17 In4 Se15 109.39(10) . . ?
Se16 In4 Se15 108.72(10) . . ?
Se17 In4 Se9 109.77(10) . . ?
Se16 In4 Se9 109.68(9) . . ?
Se15 In4 Se9 111.46(9) . . ?
Se3 In5 Se10 108.16(9) . . ?
Se3 In5 Se9 109.85(9) . . ?
Se10 In5 Se9 108.72(9) . . ?
Se3 In5 Se5 105.52(9) . . ?
Se10 In5 Se5 112.13(9) . . ?
Se9 In5 Se5 112.35(9) . . ?
Se11 In6 Se12 106.31(9) . . ?
Se11 In6 Se5 107.46(9) . . ?
Se12 In6 Se5 111.66(9) . . ?
Se11 In6 Se15 109.48(10) . . ?
Se12 In6 Se15 108.88(9) . . ?
Se5 In6 Se15 112.83(8) . . ?
Se18 In7 Se17 108.84(10) . . ?
Se18 In7 Se10 112.09(10) . . ?
Se17 In7 Se10 111.00(10) . . ?
Se18 In7 Se11 96.36(8) . . ?
Se17 In7 Se11 116.48(11) . . ?
Se10 In7 Se11 111.25(10) . . ?
Se18 In8 Se16 108.55(10) 3_645 . ?
Se18 In8 Se14 110.68(9) 3_645 . ?
Se16 In8 Se14 111.97(10) . . ?
Se18 In8 Se8 97.63(8) 3_645 . ?
Se16 In8 Se8 114.44(10) . . ?
Se14 In8 Se8 112.60(10) . . ?
In5 Se9 In2 108.03(9) . . ?
In5 Se9 In4 106.84(9) . . ?
In2 Se9 In4 108.92(9) . . ?
Se4 In10 Se1 108.74(9) . . ?
Se4 In10 Se2 110.59(9) . . ?
Se1 In10 Se2 110.28(10) . . ?
Se4 In10 Se3 95.74(9) . . ?
Se1 In10 Se3 117.81(10) . . ?
Se2 In10 Se3 112.64(10) . . ?
In2 Se7 In3 108.24(9) . . ?
In2 Se7 In1 107.10(9) . . ?
In3 Se7 In1 109.29(9) . . ?
In6 Se5 In1 106.48(9) . . ?
In6 Se5 In5 106.75(9) . . ?
In1 Se5 In5 110.59(9) . . ?
Se4 In13 Se12 111.29(9) 4 . ?
Se4 In13 Se6 107.36(9) 4 . ?
Se12 In13 Se6 112.01(10) . . ?
Se4 In13 Se13 96.65(9) 4 . ?
Se12 In13 Se13 113.66(10) . . ?
Se6 In13 Se13 114.67(10) . . ?
In3 Se15 In4 107.81(9) . . ?
In3 Se15 In6 108.30(9) . . ?
In4 Se15 In6 109.07(9) . . ?
In6 Se12 In13 102.96(9) . . ?
In1 Se6 In13 105.06(9) . . ?
In5 Se3 In10 104.95(9) . . ?
In2 Se2 In10 103.90(9) . . ?
In3 Se13 In13 104.72(10) . . ?
In13 Se4 In10 108.75(9) 4_455 . ?
In1 Se1 In10 103.42(9) . . ?
In3 Se14 In8 103.63(9) . . ?
In2 Se8 In8 105.96(9) . . ?
In5 Se10 In7 103.87(9) . . ?
In6 Se11 In7 105.69(9) . . ?
In4 Se16 In8 105.09(10) . . ?
In8 Se18 In7 107.78(9) 3_655 . ?
In4 Se17 In7 104.51(10) . . ?

_refine_diff_density_max         1.950
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.326




####################################################################### 
# 
# 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_ISP-4
_database_code_depnum_ccdc_archive 'CCDC 2106328'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-01-25 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         ?
_chemical_formula_sum            'C240 H576 In48 N48 Se96'
_chemical_formula_weight         17226.97

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      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   29.4109(11)
_cell_length_b                   13.3976(5)
_cell_length_c                   26.8483(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10579.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9061
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_F_000             7968
_exptl_transmission_factor_min   0.131
_exptl_transmission_factor_max   0.338
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.860
_shelx_estimated_absorpt_T_min   0.4238
_shelx_estimated_absorpt_T_max   0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40075
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.670
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4963
_reflns_number_gt                4223
_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)+(0.0647P)²+120.4578P] 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         4963
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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
In1 In 0.82832(2) 0.42968(5) 0.5000 0.02204(18) Uani 1 2 d S T P . .
Se1 Se 0.74753(3) 0.50184(8) 0.5000 0.0342(3) Uani 1 2 d S T P . .
In3 In 0.62641(2) 0.16964(4) 0.42563(2) 0.04107(19) Uani 1 1 d . . . . .
Se3 Se 0.70446(3) 0.25664(6) 0.42159(3) 0.0377(2) Uani 1 1 d . . . . .
In2 In 0.74479(2) 0.19472(5) 0.5000 0.02183(17) Uani 1 2 d S T P . .
Se2 Se 0.82969(4) 0.23938(8) 0.5000 0.0402(3) Uani 1 2 d S T P . .
Se5 Se 0.63035(3) -0.02015(6) 0.41939(3) 0.0409(2) Uani 1 1 d . . . . .
In4 In 0.54957(2) 0.10317(4) 0.30452(2) 0.03660(18) Uani 1 1 d . . . . .
Se4 Se 0.57769(4) 0.22410(9) 0.5000 0.0562(4) Uani 1 2 d S T P A .
Se7 Se 0.5000 0.0000 0.36352(4) 0.0575(4) Uani 1 2 d S T P A .
Se6A Se 0.5818(2) 0.2484(5) 0.35679(18) 0.0679(16) Uani 0.49 1 d . . P A 1
Se6B Se 0.59801(19) 0.2442(4) 0.34031(17) 0.0568(12) Uani 0.51 1 d . . P A 2
Se8 Se 0.60401(4) 0.0000 0.2500 0.0622(4) Uani 1 2 d S T P A .
Se9 Se 0.5000 0.21766(8) 0.2500 0.0318(3) Uani 1 2 d S T P A .


_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 2.5498(12) . ?
In1 Se1 2.5652(12) . ?
In1 Se5 2.5717(9) 3_656 ?
In1 Se5 2.5717(9) 12_765 ?
Se1 In2 2.5940(12) 3_656 ?
In3 Se6A 2.500(6) . ?
In3 Se5 2.5510(10) . ?
In3 Se4 2.5636(10) . ?
In3 Se3 2.5767(10) . ?
In3 Se6B 2.635(5) . ?
Se3 In2 2.5549(8) . ?
In2 Se3 2.5550(8) 10_556 ?
In2 Se2 2.5675(12) . ?
In2 Se1 2.5940(12) 3_646 ?
Se5 In1 2.5716(8) 3_646 ?
In4 Se6B 2.554(6) . ?
In4 Se7 2.5583(9) . ?
In4 Se8 2.5723(10) . ?
In4 Se9 2.5732(8) . ?
In4 Se6A 2.580(6) . ?
Se4 In3 2.5637(10) 10_556 ?
Se7 In4 2.5585(9) 2_655 ?
Se8 In4 2.5722(10) 8_445 ?
Se9 In4 2.5732(8) 7_545 ?

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 113.05(4) . . ?
Se2 In1 Se5 104.71(3) . 3_656 ?
Se1 In1 Se5 109.84(3) . 3_656 ?
Se2 In1 Se5 104.71(3) . 12_765 ?
Se1 In1 Se5 109.84(3) . 12_765 ?
Se5 In1 Se5 114.62(5) 3_656 12_765 ?
In1 Se1 In2 107.15(4) . 3_656 ?
Se6A In3 Se5 113.33(14) . . ?
Se6A In3 Se4 99.35(12) . . ?
Se5 In3 Se4 111.12(4) . . ?
Se6A In3 Se3 104.20(14) . . ?
Se5 In3 Se3 114.06(4) . . ?
Se4 In3 Se3 113.70(4) . . ?
Se5 In3 Se6B 109.58(13) . . ?
Se4 In3 Se6B 113.08(12) . . ?
Se3 In3 Se6B 94.27(12) . . ?
In2 Se3 In3 103.42(3) . . ?
Se3 In2 Se3 110.97(5) . 10_556 ?
Se3 In2 Se2 112.08(3) . . ?
Se3 In2 Se2 112.08(3) 10_556 . ?
Se3 In2 Se1 111.34(3) . 3_646 ?
Se3 In2 Se1 111.34(3) 10_556 3_646 ?
Se2 In2 Se1 98.49(4) . 3_646 ?
In1 Se2 In2 102.57(4) . . ?
In3 Se5 In1 103.10(3) . 3_646 ?
Se6B In4 Se7 118.99(10) . . ?
Se6B In4 Se8 105.34(12) . . ?
Se7 In4 Se8 114.63(2) . . ?
Se6B In4 Se9 95.11(13) . . ?
Se7 In4 Se9 110.57(3) . . ?
Se8 In4 Se9 110.44(3) . . ?
Se7 In4 Se6A 106.27(12) . . ?
Se8 In4 Se6A 119.08(13) . . ?
Se9 In4 Se6A 93.91(13) . . ?
In3 Se4 In3 102.31(5) . 10_556 ?
In4 Se7 In4 103.49(5) . 2_655 ?
In3 Se6A In4 106.1(2) . . ?
In4 Se6B In3 102.92(19) . . ?
In4 Se8 In4 103.01(5) 8_445 . ?
In4 Se9 In4 106.82(4) 7_545 . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.197




####################################################################### 
# 
# 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_ISP-2
_database_code_depnum_ccdc_archive 'CCDC 2106326'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-01-25 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         ?
_chemical_formula_sum            'C5 H0 In N Se3'
_chemical_formula_weight         425.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4695(12)
_cell_length_b                   14.4546(15)
_cell_length_c                   7.2649(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.508(4)
_cell_angle_gamma                90
_cell_volume                     1077.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2545
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      28.3225

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   0.270
_exptl_transmission_factor_max   0.692
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    12.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6122
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2586
_reflns_number_gt                1811
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1496P)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         2586
_refine_ls_number_parameters     91
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2482
_refine_ls_wR_factor_gt          0.2261
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.70532(9) 0.72630(6) 0.35821(12) 0.0216(3) Uani 1 1 d . U . . .
Se1 Se 0.50205(15) 0.82242(11) 0.3960(2) 0.0349(4) Uani 1 1 d . U . . .
Se2 Se 0.61032(15) 0.91384(9) 0.6495(2) 0.0273(4) Uani 1 1 d . U . . .
Se3 Se 0.84177(14) 0.67560(10) 0.6742(2) 0.0261(4) Uani 1 1 d . U . . .
C1 C 0.7976(17) 0.4150(13) 0.901(2) 0.051(5) Uani 1 1 d D . . . .
C2 C 0.9174(15) 0.3928(15) 0.825(2) 0.058(6) Uani 1 1 d D . . . .
C3 C 0.8838(17) 0.3459(13) 0.637(2) 0.055(5) Uani 1 1 d D . . . .
C5 C 0.6667(15) 0.4248(12) 0.570(2) 0.043(4) Uani 1 1 d D . . . .
C4 C 0.7895(14) 0.4030(12) 0.501(2) 0.049(5) Uani 1 1 d D . . . .
N1 N 0.7017(12) 0.4705(9) 0.7591(18) 0.031(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Se3 2.5573(16) . ?
In1 Se3 2.5691(17) 4_575 ?
In1 Se1 2.6015(18) . ?
In1 Se2 2.6059(16) 4_575 ?
Se1 Se2 2.364(2) . ?
Se2 In1 2.6059(16) 4_576 ?
Se3 In1 2.5691(17) 4_576 ?
C1 C2 1.502(9) . ?
C1 N1 1.52(2) . ?
C2 C3 1.503(9) . ?
C3 C4 1.499(9) . ?
C5 N1 1.50(2) . ?
C5 C4 1.505(9) . ?

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
Se3 In1 Se3 110.87(6) . 4_575 ?
Se3 In1 Se1 112.37(6) . . ?
Se3 In1 Se1 108.15(6) 4_575 . ?
Se3 In1 Se2 112.32(6) . 4_575 ?
Se3 In1 Se2 108.27(5) 4_575 4_575 ?
Se1 In1 Se2 104.55(6) . 4_575 ?
Se2 Se1 In1 96.06(7) . . ?
Se1 Se2 In1 94.98(6) . 4_576 ?
In1 Se3 In1 92.29(5) . 4_576 ?
C2 C1 N1 110.6(13) . . ?
C1 C2 C3 111.6(14) . . ?
C4 C3 C2 110.8(13) . . ?
N1 C5 C4 109.2(13) . . ?
C3 C4 C5 112.8(13) . . ?
C5 N1 C1 113.4(12) . . ?

_refine_diff_density_max         2.911
_refine_diff_density_min         -5.111
_refine_diff_density_rms         0.583




####################################################################### 
# 
# 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_ISP-1
_database_code_depnum_ccdc_archive 'CCDC 2106325'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-01-25 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         ?
_chemical_formula_sum            'C140 H336 In28 N36 Se72'
_chemical_formula_weight         11424.51

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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9488(15)
_cell_length_b                   23.780(3)
_cell_length_c                   27.236(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.287(4)
_cell_angle_gamma                90
_cell_volume                     7614.3(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9609
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_F_000             5248
_exptl_transmission_factor_min   0.4160
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.718
_shelx_estimated_absorpt_T_min   0.088
_shelx_estimated_absorpt_T_max   0.0342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40105
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.145
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13985
_reflns_number_gt                9516
_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)+(0.0744P)²+69.2486P] 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         13985
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.15175(9) 0.22932(4) 0.34278(4) 0.0134(2) Uani 1 1 d . . . . .
In02 In 0.10824(9) 0.25498(4) 0.20100(4) 0.0143(2) Uani 1 1 d . . . . .
In03 In 0.96000(9) 0.37137(4) 0.28014(4) 0.0130(2) Uani 1 1 d . . . . .
In04 In 0.92804(9) 0.23947(4) 0.56284(4) 0.0146(3) Uani 1 1 d . . . . .
In05 In 0.30687(9) 0.36141(4) 0.29453(4) 0.0142(2) Uani 1 1 d . . . . .
In06 In 0.61793(9) 0.36516(5) 0.26578(4) 0.0175(3) Uani 1 1 d . . . . .
In07 In 0.74953(9) 0.27349(5) 0.16832(4) 0.0180(3) Uani 1 1 d . . . . .
In08 In 0.79748(10) 0.22394(5) 0.31100(5) 0.0205(3) Uani 1 1 d . . . . .
In09 In 0.96222(10) 0.16791(5) 0.43471(4) 0.0209(3) Uani 1 1 d . . . . .
Se0A Se 0.96923(13) 0.29075(6) 0.34569(6) 0.0144(3) Uani 1 1 d . . . . .
Se0B Se 1.16766(13) 0.16401(6) 0.41963(6) 0.0163(3) Uani 1 1 d . . . . .
Se0C Se -0.05562(13) 0.32953(7) 0.18996(6) 0.0159(3) Uani 1 1 d . . . . .
Se0D Se 1.09408(14) 0.29249(7) 0.61500(6) 0.0172(4) Uani 1 1 d . . . . .
Se0E Se 0.79138(13) 0.43074(6) 0.29071(6) 0.0167(4) Uani 1 1 d . . . . .
Se0F Se 0.32868(13) 0.28967(7) 0.36694(6) 0.0173(4) Uani 1 1 d . . . . .
Se0G Se 0.11190(14) 0.17391(6) 0.26254(6) 0.0170(4) Uani 1 1 d . . . . .
Se0H Se 0.29335(13) 0.30975(7) 0.21103(6) 0.0178(4) Uani 1 1 d . . . . .
Se0I Se 1.14072(13) 0.42956(6) 0.29969(7) 0.0196(4) Uani 1 1 d . . . . .
Se0J Se 0.47102(14) 0.42992(7) 0.29526(7) 0.0235(4) Uani 1 1 d . . . . .
Se0K Se 0.73247(14) 0.26984(7) 0.58048(6) 0.0216(4) Uani 1 1 d . . . . .
Se0L Se 0.58443(14) 0.33906(7) 0.17260(6) 0.0217(4) Uani 1 1 d . . . . .
Se0M Se 0.62382(14) 0.27967(7) 0.32456(6) 0.0227(4) Uani 1 1 d . . . . .
Se0N Se 0.91781(16) 0.26348(7) 0.47083(6) 0.0250(4) Uani 1 1 d . . . . .
Se0O Se 0.76481(14) 0.18516(7) 0.22234(7) 0.0244(4) Uani 1 1 d . . . . .
Se0P Se 0.93952(16) 0.13051(7) 0.57579(7) 0.0270(4) Uani 1 1 d . . . . .
Se0Q Se 0.81518(16) 0.13278(7) 0.36123(7) 0.0309(5) Uani 1 1 d . . . . .
Se0R Se 0.91385(19) 0.09073(8) 0.49457(7) 0.0370(5) 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
In01 Se0G 2.5231(19) . ?
In01 Se0F 2.5427(19) . ?
In01 Se0B 2.5861(18) 1_455 ?
In01 Se0A 2.6380(18) 1_455 ?
In02 Se0H 2.5393(19) . ?
In02 Se0G 2.5497(18) . ?
In02 Se0D 2.5785(19) 4_465 ?
In02 Se0C 2.6184(18) . ?
In03 Se0E 2.5185(18) . ?
In03 Se0I 2.5397(19) . ?
In03 Se0A 2.6085(18) . ?
In03 Se0C 2.6255(19) 1_655 ?
In04 Se0N 2.552(2) . ?
In04 Se0D 2.5568(19) . ?
In04 Se0K 2.5717(19) . ?
In04 Se0P 2.615(2) . ?
In05 Se0J 2.5472(18) . ?
In05 Se0H 2.5643(19) . ?
In05 Se0I 2.5858(18) 1_455 ?
In05 Se0F 2.5853(19) . ?
In06 Se0J 2.5693(19) . ?
In06 Se0L 2.573(2) . ?
In06 Se0M 2.581(2) . ?
In06 Se0E 2.5855(19) . ?
In07 Se0L 2.5336(19) . ?
In07 Se0O 2.552(2) . ?
In07 Se0K 2.579(2) 4_565 ?
In07 Se0C 2.6559(19) 1_655 ?
In08 Se0M 2.544(2) . ?
In08 Se0O 2.549(2) . ?
In08 Se0Q 2.552(2) . ?
In08 Se0A 2.6336(19) . ?
In09 Se0Q 2.556(2) . ?
In09 Se0B 2.5618(19) . ?
In09 Se0N 2.569(2) . ?
In09 Se0R 2.588(2) . ?
Se0A In01 2.6380(18) 1_655 ?
Se0B In01 2.5859(18) 1_655 ?
Se0C In03 2.6254(19) 1_455 ?
Se0C In07 2.6558(19) 1_455 ?
Se0D In02 2.5784(19) 4_666 ?
Se0I In05 2.5857(18) 1_655 ?
Se0K In07 2.579(2) 4_566 ?
Se0P Se0R 2.375(3) . ?

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
Se0G In01 Se0F 122.58(6) . . ?
Se0G In01 Se0B 111.27(6) . 1_455 ?
Se0F In01 Se0B 101.07(6) . 1_455 ?
Se0G In01 Se0A 106.62(6) . 1_455 ?
Se0F In01 Se0A 109.47(6) . 1_455 ?
Se0B In01 Se0A 104.47(6) 1_455 1_455 ?
Se0H In02 Se0G 113.88(7) . . ?
Se0H In02 Se0D 103.70(6) . 4_465 ?
Se0G In02 Se0D 104.88(6) . 4_465 ?
Se0H In02 Se0C 106.51(6) . . ?
Se0G In02 Se0C 120.80(6) . . ?
Se0D In02 Se0C 105.41(6) 4_465 . ?
Se0E In03 Se0I 109.77(6) . . ?
Se0E In03 Se0A 105.70(6) . . ?
Se0I In03 Se0A 109.05(7) . . ?
Se0E In03 Se0C 113.25(6) . 1_655 ?
Se0I In03 Se0C 108.56(6) . 1_655 ?
Se0A In03 Se0C 110.42(6) . 1_655 ?
Se0N In04 Se0D 109.37(7) . . ?
Se0N In04 Se0K 103.58(7) . . ?
Se0D In04 Se0K 113.49(6) . . ?
Se0N In04 Se0P 110.26(7) . . ?
Se0D In04 Se0P 113.38(7) . . ?
Se0K In04 Se0P 106.30(7) . . ?
Se0J In05 Se0H 103.87(6) . . ?
Se0J In05 Se0I 101.32(6) . 1_455 ?
Se0H In05 Se0I 114.90(7) . 1_455 ?
Se0J In05 Se0F 116.33(7) . . ?
Se0H In05 Se0F 110.01(6) . . ?
Se0I In05 Se0F 110.23(6) 1_455 . ?
Se0J In06 Se0L 117.26(7) . . ?
Se0J In06 Se0M 102.87(6) . . ?
Se0L In06 Se0M 113.82(7) . . ?
Se0J In06 Se0E 96.71(6) . . ?
Se0L In06 Se0E 112.38(6) . . ?
Se0M In06 Se0E 112.36(7) . . ?
Se0L In07 Se0O 117.13(7) . . ?
Se0L In07 Se0K 110.81(7) . 4_565 ?
Se0O In07 Se0K 101.05(7) . 4_565 ?
Se0L In07 Se0C 109.87(7) . 1_655 ?
Se0O In07 Se0C 108.38(7) . 1_655 ?
Se0K In07 Se0C 109.10(6) 4_565 1_655 ?
Se0M In08 Se0O 109.58(7) . . ?
Se0M In08 Se0Q 110.87(7) . . ?
Se0O In08 Se0Q 100.63(7) . . ?
Se0M In08 Se0A 103.72(7) . . ?
Se0O In08 Se0A 122.40(7) . . ?
Se0Q In08 Se0A 109.60(7) . . ?
Se0Q In09 Se0B 114.02(7) . . ?
Se0Q In09 Se0N 115.39(7) . . ?
Se0B In09 Se0N 111.26(7) . . ?
Se0Q In09 Se0R 93.54(7) . . ?
Se0B In09 Se0R 113.80(7) . . ?
Se0N In09 Se0R 107.54(7) . . ?
In03 Se0A In08 105.24(7) . . ?
In03 Se0A In01 108.70(6) . 1_655 ?
In08 Se0A In01 104.51(6) . 1_655 ?
In09 Se0B In01 100.02(6) . 1_655 ?
In02 Se0C In03 102.85(6) . 1_455 ?
In02 Se0C In07 107.08(6) . 1_455 ?
In03 Se0C In07 108.11(6) 1_455 1_455 ?
In04 Se0D In02 101.97(6) . 4_666 ?
In03 Se0E In06 104.60(6) . . ?
In01 Se0F In05 102.07(7) . . ?
In01 Se0G In02 98.80(6) . . ?
In02 Se0H In05 104.88(6) . . ?
In03 Se0I In05 106.23(6) . 1_655 ?
In05 Se0J In06 100.51(6) . . ?
In04 Se0K In07 97.88(7) . 4_566 ?
In07 Se0L In06 102.04(7) . . ?
In08 Se0M In06 104.64(7) . . ?
In04 Se0N In09 101.61(7) . . ?
In08 Se0O In07 103.38(7) . . ?
Se0R Se0P In04 105.91(8) . . ?
In08 Se0Q In09 96.99(7) . . ?
Se0P Se0R In09 107.35(8) . . ?

_refine_diff_density_max         7.344
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.313




