 
data_IIT_Beatriz_InSeI_0m_a
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'I76 In76 Se76' 
_chemical_formula_weight          24371.68

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'I'  'I'  -0.4742   1.8119
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            81
_space_group_name_H-M_alt         'P -4'
_space_group_name_Hall            'P -4'
 
_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'
 'y, -x, -z'
 '-y, x, -z'
 
_cell_length_a                    18.929(7)
_cell_length_b                    18.929(7)
_cell_length_c                    24.058(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      8620(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.695          
_exptl_crystal_F_000              10336
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     19.810
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71076
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             24940
_diffrn_reflns_av_unetI/netI      0.2103
_diffrn_reflns_av_R_equivalents   0.2025
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.276
_diffrn_reflns_theta_max          19.802
_diffrn_reflns_theta_full         19.802
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.968
_diffrn_reflns_point_group_measured_fraction_full  0.968
_reflns_number_total              7581
_reflns_number_gt                 3202
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.886
_reflns_Friedel_fraction_max      0.943
_reflns_Friedel_fraction_full     0.944
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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-2019/1 (Sheldrick, 2019)'
_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)+(0.2000P)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_abs_structure_details
;
 Flack x determined using 754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.38(13)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          7581
_refine_ls_number_parameters      229
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2711
_refine_ls_R_factor_gt            0.1592
_refine_ls_wR_factor_ref          0.4899
_refine_ls_wR_factor_gt           0.4004
_refine_ls_goodness_of_fit_ref    1.283
_refine_ls_restrained_S_all       1.283
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.001
 
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
I1_1 I 0.6507(10) 0.4705(9) 0.0177(8) 0.042(5) Uiso 1 1 d . . . . .
I2_1 I 0.5338(13) 0.3708(13) 0.1790(12) 0.081(8) Uiso 1 1 d . . . . .
I3_1 I 0.6406(8) 0.0308(8) 0.0709(7) 0.027(4) Uiso 1 1 d . . . . .
I4_1 I 0.9737(10) 0.3434(10) 0.1258(9) 0.045(6) Uiso 1 1 d . . . . .
I5_1 I 0.8344(10) 0.0278(10) 0.2291(9) 0.047(6) Uiso 1 1 d . . . . .
I6_1 I 0.5247(9) 0.1786(10) 0.3306(8) 0.050(6) Uiso 1 1 d . . . . .
I7_1 I 0.8759(11) 0.4623(10) 0.2863(9) 0.059(6) Uiso 1 1 d . . . . .
I8_1 I 0.9446(14) 0.0951(14) 0.3960(12) 0.111(9) Uiso 1 1 d . . . . .
I9_1 I 0.9776(14) 0.2391(15) 0.5382(13) 0.116(9) Uiso 1 1 d . . . . .
I10_1 I 0.5280(12) 0.3338(12) 0.7537(10) 0.071(7) Uiso 1 1 d . . . . .
I11_1 I 0.7076(12) 0.4785(12) 0.4334(11) 0.088(7) Uiso 1 1 d . . . . .
I12_1 I 0.5594(15) 0.0836(15) 0.5049(13) 0.120(10) Uiso 1 1 d . . . . .
I13_1 I 0.6069(12) 0.4610(12) 0.6101(11) 0.082(7) Uiso 1 1 d . . . . .
I14_1 I 0.9670(10) 0.3786(10) 0.7084(9) 0.054(6) Uiso 1 1 d . . . . .
I15_1 I 0.8645(11) 0.0340(10) 0.8082(9) 0.055(6) Uiso 1 1 d . . . . .
I16_1 I 0.9727(11) 0.1476(11) 0.9655(10) 0.056(6) Uiso 1 1 d . . . . .
I17_1 I 0.8450(10) 0.4733(10) 0.8598(9) 0.045(5) Uiso 1 1 d . . . . .
I18_1 I 0.5298(9) 0.1411(9) 0.9158(8) 0.043(5) Uiso 1 1 d . . . . .
I19_1 I 0.6920(12) 0.0253(12) 0.6461(10) 0.079(7) Uiso 1 1 d . . . . .
In1_1 In 0.7174(9) 0.3586(9) 0.0582(8) 0.026(5) Uiso 1 1 d . . . . .
In2_1 In 0.6532(9) 0.3053(9) 0.2109(8) 0.028(5) Uiso 1 1 d . . . . .
In3_1 In 0.6936(9) 0.1488(9) 0.1086(8) 0.023(5) Uiso 1 1 d . . . . .
In4_1 In 0.8581(8) 0.2745(8) 0.1592(7) 0.015(4) Uiso 1 1 d . . . . .
In5_1 In 0.7687(10) 0.1400(10) 0.2693(9) 0.037(6) Uiso 1 1 d . . . . .
In6_1 In 0.6419(8) 0.2384(8) 0.3689(7) 0.016(4) Uiso 1 1 d . . . . .
In7_1 In 0.8187(9) 0.3420(9) 0.3200(8) 0.028(5) Uiso 1 1 d . . . . .
In8_1 In 0.8352(11) 0.1750(11) 0.4281(10) 0.054(6) Uiso 1 1 d . . . . .
In9_1 In 0.8522(8) 0.2396(8) 0.5818(7) 0.019(4) Uiso 1 1 d . . . . .
In10_1 In 0.7511(10) 0.3585(10) 0.4800(9) 0.037(5) Uiso 1 1 d . . . . .
In11_1 In 0.6539(8) 0.1797(8) 0.5324(7) 0.025(5) Uiso 1 1 d . . . . .
In12_1 In 0.6928(10) 0.3571(10) 0.6399(9) 0.041(6) Uiso 1 1 d . . . . .
In13_1 In 0.8566(9) 0.3038(9) 0.7425(8) 0.023(5) Uiso 1 1 d . . . . .
In14_1 In 0.7921(9) 0.1419(10) 0.8483(8) 0.029(5) Uiso 1 1 d . . . . .
In15_1 In 0.8503(9) 0.2044(8) 1.0015(8) 0.021(5) Uiso 1 1 d . . . . .
In16_1 In 0.8001(8) 0.3508(8) 0.9004(7) 0.016(4) Uiso 1 1 d . . . . .
In17_1 In 0.6441(9) 0.2137(9) 0.9501(7) 0.022(5) Uiso 1 1 d . . . . .
In18_1 In 0.7182(10) 0.1505(10) 0.6916(9) 0.043(6) Uiso 1 1 d . . . . .
In19_1 In 0.6487(9) 0.2829(9) 0.7917(8) 0.025(5) Uiso 1 1 d . . . . .
Se1_1 Se 0.7545(10) 0.3672(10) 0.1615(8) 0.001(5) Uiso 1 1 d . . . . .
Se2_1 Se 0.6544(14) 0.1709(15) 0.2072(13) 0.038(8) Uiso 1 1 d . . . . .
Se3_1 Se 0.8342(12) 0.1600(12) 0.1067(11) 0.020(6) Uiso 1 1 d . . . . .
Se4_1 Se 0.8741(15) 0.2296(14) 0.2600(13) 0.043(8) Uiso 1 1 d . . . . .
Se5_1 Se 0.7278(12) 0.1319(12) 0.3698(10) 0.018(6) Uiso 1 1 d . . . . .
Se6_1 Se 0.6795(11) 0.3480(11) 0.3148(10) 0.015(6) Uiso 1 1 d . . . . .
Se7_1 Se 0.8561(14) 0.3027(13) 0.4184(12) 0.037(8) Uiso 1 1 d . . . . .
Se8_1 Se 0.7887(14) 0.1411(14) 0.5280(12) 0.040(8) Uiso 1 1 d . . . . .
Se9_1 Se 0.7988(12) 0.3636(12) 0.5774(11) 0.026(7) Uiso 1 1 d . . . . .
Se10_1 Se 0.6314(15) 0.2937(14) 0.4703(13) 0.042(8) Uiso 1 1 d . . . . .
Se11_1 Se 0.6323(14) 0.2322(13) 0.6313(11) 0.031(7) Uiso 1 1 d . . . . .
Se12_1 Se 0.7371(12) 0.3655(12) 0.7422(10) 0.018(6) Uiso 1 1 d . . . . .
Se13_1 Se 0.8734(12) 0.2562(12) 0.8416(10) 0.018(6) Uiso 1 1 d . . . . .
Se14_1 Se 0.7544(12) 0.1340(12) 0.9516(10) 0.019(6) Uiso 1 1 d . . . . .
Se15_1 Se 0.8394(13) 0.3353(13) 0.9994(12) 0.031(7) Uiso 1 1 d . . . . .
Se16_1 Se 0.6583(12) 0.3317(12) 0.8966(11) 0.017(6) Uiso 1 1 d . . . . .
Se17_1 Se 0.6275(15) 0.2546(15) 0.0504(12) 0.043(8) Uiso 1 1 d . . . . .
Se18_1 Se 0.8541(12) 0.1820(12) 0.6823(11) 0.027(7) Uiso 1 1 d . . . . .
Se19_1 Se 0.6746(16) 0.1582(16) 0.7906(14) 0.048(8) Uiso 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
I1_1 In1_1 2.65(3) . ?
I2_1 In2_1 2.69(3) . ?
I3_1 In3_1 2.61(2) . ?
I4_1 In4_1 2.67(3) . ?
I5_1 In5_1 2.65(3) . ?
I6_1 In6_1 2.65(2) . ?
I7_1 In7_1 2.65(3) . ?
I8_1 In8_1 2.68(3) . ?
I9_1 In9_1 2.59(3) . ?
I10_1 In19_1 2.64(3) . ?
I11_1 In10_1 2.66(3) . ?
I12_1 In11_1 2.64(3) . ?
I13_1 In12_1 2.65(3) . ?
I14_1 In13_1 2.65(3) . ?
I15_1 In14_1 2.64(3) . ?
I16_1 In15_1 2.70(3) . ?
I17_1 In16_1 2.66(3) . ?
I18_1 In17_1 2.69(2) . ?
I19_1 In18_1 2.66(3) . ?
In1_1 Se1_1 2.59(3) . ?
In1_1 Se17_1 2.61(3) . ?
In1_1 Se15_1 2.74(3) 1_554 ?
In2_1 Se1_1 2.54(3) . ?
In2_1 Se2_1 2.55(3) . ?
In2_1 Se6_1 2.67(3) . ?
In3_1 Se2_1 2.52(4) . ?
In3_1 Se3_1 2.67(3) . ?
In3_1 Se17_1 2.74(3) . ?
In4_1 Se3_1 2.55(3) . ?
In4_1 Se4_1 2.59(4) . ?
In4_1 Se1_1 2.63(3) . ?
In5_1 Se5_1 2.54(3) . ?
In5_1 Se4_1 2.63(3) . ?
In5_1 Se2_1 2.69(3) . ?
In6_1 Se6_1 2.55(3) . ?
In6_1 Se5_1 2.59(3) . ?
In6_1 Se10_1 2.66(3) . ?
In7_1 Se7_1 2.58(3) . ?
In7_1 Se6_1 2.64(3) . ?
In7_1 Se4_1 2.78(3) . ?
In8_1 Se7_1 2.46(3) . ?
In8_1 Se5_1 2.60(3) . ?
In8_1 Se8_1 2.64(4) . ?
In9_1 Se9_1 2.56(3) . ?
In9_1 Se8_1 2.57(3) . ?
In9_1 Se18_1 2.65(3) . ?
In10_1 Se9_1 2.51(3) . ?
In10_1 Se10_1 2.59(3) . ?
In10_1 Se7_1 2.69(3) . ?
In11_1 Se11_1 2.61(3) . ?
In11_1 Se10_1 2.66(3) . ?
In11_1 Se8_1 2.66(3) . ?
In12_1 Se9_1 2.51(3) . ?
In12_1 Se12_1 2.61(3) . ?
In12_1 Se11_1 2.63(3) . ?
In13_1 Se12_1 2.54(3) . ?
In13_1 Se13_1 2.57(3) . ?
In13_1 Se18_1 2.72(3) . ?
In14_1 Se14_1 2.59(3) . ?
In14_1 Se19_1 2.64(4) . ?
In14_1 Se13_1 2.66(3) . ?
In15_1 Se15_1 2.49(3) . ?
In15_1 Se14_1 2.55(3) . ?
In15_1 Se3_1 2.68(3) 1_556 ?
In16_1 Se15_1 2.51(3) . ?
In16_1 Se13_1 2.67(3) . ?
In16_1 Se16_1 2.71(3) . ?
In17_1 Se17_1 2.55(4) 1_556 ?
In17_1 Se14_1 2.58(3) . ?
In17_1 Se16_1 2.59(3) . ?
In18_1 Se19_1 2.53(4) . ?
In18_1 Se18_1 2.65(3) . ?
In18_1 Se11_1 2.67(3) . ?
In19_1 Se19_1 2.41(3) . ?
In19_1 Se12_1 2.58(3) . ?
In19_1 Se16_1 2.69(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
Se1_1 In1_1 Se17_1 107.0(9) . . ?
Se1_1 In1_1 I1_1 115.6(9) . . ?
Se17_1 In1_1 I1_1 105.4(10) . . ?
Se1_1 In1_1 Se15_1 106.1(9) . 1_554 ?
Se17_1 In1_1 Se15_1 113.0(10) . 1_554 ?
I1_1 In1_1 Se15_1 109.9(10) . 1_554 ?
Se1_1 In2_1 Se2_1 115.9(10) . . ?
Se1_1 In2_1 Se6_1 99.1(9) . . ?
Se2_1 In2_1 Se6_1 109.5(10) . . ?
Se1_1 In2_1 I2_1 106.7(9) . . ?
Se2_1 In2_1 I2_1 117.3(10) . . ?
Se6_1 In2_1 I2_1 106.5(10) . . ?
Se2_1 In3_1 I3_1 110.8(10) . . ?
Se2_1 In3_1 Se3_1 107.2(10) . . ?
I3_1 In3_1 Se3_1 116.4(8) . . ?
Se2_1 In3_1 Se17_1 103.0(10) . . ?
I3_1 In3_1 Se17_1 105.8(9) . . ?
Se3_1 In3_1 Se17_1 112.8(10) . . ?
Se3_1 In4_1 Se4_1 101.9(10) . . ?
Se3_1 In4_1 Se1_1 116.4(9) . . ?
Se4_1 In4_1 Se1_1 106.7(9) . . ?
Se3_1 In4_1 I4_1 114.3(9) . . ?
Se4_1 In4_1 I4_1 110.3(10) . . ?
Se1_1 In4_1 I4_1 106.9(8) . . ?
Se5_1 In5_1 Se4_1 110.6(10) . . ?
Se5_1 In5_1 I5_1 116.2(10) . . ?
Se4_1 In5_1 I5_1 97.5(9) . . ?
Se5_1 In5_1 Se2_1 107.3(11) . . ?
Se4_1 In5_1 Se2_1 115.0(11) . . ?
I5_1 In5_1 Se2_1 110.4(10) . . ?
Se6_1 In6_1 Se5_1 117.6(9) . . ?
Se6_1 In6_1 I6_1 113.8(9) . . ?
Se5_1 In6_1 I6_1 101.3(8) . . ?
Se6_1 In6_1 Se10_1 99.7(10) . . ?
Se5_1 In6_1 Se10_1 110.2(9) . . ?
I6_1 In6_1 Se10_1 115.0(9) . . ?
Se7_1 In7_1 Se6_1 109.2(10) . . ?
Se7_1 In7_1 I7_1 114.6(10) . . ?
Se6_1 In7_1 I7_1 110.9(9) . . ?
Se7_1 In7_1 Se4_1 98.8(10) . . ?
Se6_1 In7_1 Se4_1 112.6(10) . . ?
I7_1 In7_1 Se4_1 110.2(10) . . ?
Se7_1 In8_1 Se5_1 112.5(12) . . ?
Se7_1 In8_1 Se8_1 112.3(12) . . ?
Se5_1 In8_1 Se8_1 98.9(10) . . ?
Se7_1 In8_1 I8_1 113.8(12) . . ?
Se5_1 In8_1 I8_1 105.8(11) . . ?
Se8_1 In8_1 I8_1 112.5(11) . . ?
Se9_1 In9_1 Se8_1 117.5(10) . . ?
Se9_1 In9_1 I9_1 110.4(10) . . ?
Se8_1 In9_1 I9_1 102.8(10) . . ?
Se9_1 In9_1 Se18_1 114.9(10) . . ?
Se8_1 In9_1 Se18_1 99.6(10) . . ?
I9_1 In9_1 Se18_1 110.7(10) . . ?
Se9_1 In10_1 Se10_1 114.6(11) . . ?
Se9_1 In10_1 I11_1 118.1(10) . . ?
Se10_1 In10_1 I11_1 95.5(10) . . ?
Se9_1 In10_1 Se7_1 105.2(10) . . ?
Se10_1 In10_1 Se7_1 114.2(11) . . ?
I11_1 In10_1 Se7_1 109.3(10) . . ?
Se11_1 In11_1 I12_1 112.7(11) . . ?
Se11_1 In11_1 Se10_1 100.3(10) . . ?
I12_1 In11_1 Se10_1 108.1(11) . . ?
Se11_1 In11_1 Se8_1 107.0(10) . . ?
I12_1 In11_1 Se8_1 116.8(11) . . ?
Se10_1 In11_1 Se8_1 110.8(11) . . ?
Se9_1 In12_1 Se12_1 107.8(11) . . ?
Se9_1 In12_1 Se11_1 110.2(11) . . ?
Se12_1 In12_1 Se11_1 105.5(10) . . ?
Se9_1 In12_1 I13_1 107.0(11) . . ?
Se12_1 In12_1 I13_1 114.0(11) . . ?
Se11_1 In12_1 I13_1 112.2(10) . . ?
Se12_1 In13_1 Se13_1 105.9(10) . . ?
Se12_1 In13_1 I14_1 117.0(9) . . ?
Se13_1 In13_1 I14_1 112.1(9) . . ?
Se12_1 In13_1 Se18_1 111.8(10) . . ?
Se13_1 In13_1 Se18_1 101.4(9) . . ?
I14_1 In13_1 Se18_1 107.5(9) . . ?
Se14_1 In14_1 Se19_1 106.2(10) . . ?
Se14_1 In14_1 I15_1 116.6(10) . . ?
Se19_1 In14_1 I15_1 109.6(11) . . ?
Se14_1 In14_1 Se13_1 105.3(9) . . ?
Se19_1 In14_1 Se13_1 111.1(11) . . ?
I15_1 In14_1 Se13_1 107.9(9) . . ?
Se15_1 In15_1 Se14_1 116.8(10) . . ?
Se15_1 In15_1 Se3_1 108.8(10) . 1_556 ?
Se14_1 In15_1 Se3_1 101.5(9) . 1_556 ?
Se15_1 In15_1 I16_1 117.5(10) . . ?
Se14_1 In15_1 I16_1 104.6(9) . . ?
Se3_1 In15_1 I16_1 106.1(9) 1_556 . ?
Se15_1 In16_1 I17_1 110.9(9) . . ?
Se15_1 In16_1 Se13_1 105.6(9) . . ?
I17_1 In16_1 Se13_1 103.0(9) . . ?
Se15_1 In16_1 Se16_1 108.0(9) . . ?
I17_1 In16_1 Se16_1 114.9(8) . . ?
Se13_1 In16_1 Se16_1 114.0(9) . . ?
Se17_1 In17_1 Se14_1 105.3(10) 1_556 . ?
Se17_1 In17_1 Se16_1 102.8(10) 1_556 . ?
Se14_1 In17_1 Se16_1 115.3(10) . . ?
Se17_1 In17_1 I18_1 110.3(10) 1_556 . ?
Se14_1 In17_1 I18_1 110.9(9) . . ?
Se16_1 In17_1 I18_1 111.8(9) . . ?
Se19_1 In18_1 Se18_1 112.6(11) . . ?
Se19_1 In18_1 I19_1 112.3(11) . . ?
Se18_1 In18_1 I19_1 110.3(10) . . ?
Se19_1 In18_1 Se11_1 106.2(11) . . ?
Se18_1 In18_1 Se11_1 114.5(11) . . ?
I19_1 In18_1 Se11_1 100.3(10) . . ?
Se19_1 In19_1 Se12_1 117.1(11) . . ?
Se19_1 In19_1 I10_1 121.9(11) . . ?
Se12_1 In19_1 I10_1 100.4(9) . . ?
Se19_1 In19_1 Se16_1 109.4(10) . . ?
Se12_1 In19_1 Se16_1 100.4(9) . . ?
I10_1 In19_1 Se16_1 104.9(9) . . ?
In2_1 Se1_1 In1_1 102.4(9) . . ?
In2_1 Se1_1 In4_1 105.3(9) . . ?
In1_1 Se1_1 In4_1 98.1(8) . . ?
In3_1 Se2_1 In2_1 101.6(11) . . ?
In3_1 Se2_1 In5_1 104.5(11) . . ?
In2_1 Se2_1 In5_1 101.8(11) . . ?
In4_1 Se3_1 In3_1 103.7(10) . . ?
In4_1 Se3_1 In15_1 100.4(10) . 1_554 ?
In3_1 Se3_1 In15_1 98.9(10) . 1_554 ?
In4_1 Se4_1 In5_1 101.8(11) . . ?
In4_1 Se4_1 In7_1 101.0(10) . . ?
In5_1 Se4_1 In7_1 99.4(11) . . ?
In5_1 Se5_1 In6_1 97.8(10) . . ?
In5_1 Se5_1 In8_1 104.8(10) . . ?
In6_1 Se5_1 In8_1 104.5(10) . . ?
In6_1 Se6_1 In7_1 102.7(9) . . ?
In6_1 Se6_1 In2_1 100.3(9) . . ?
In7_1 Se6_1 In2_1 102.5(9) . . ?
In8_1 Se7_1 In7_1 109.0(12) . . ?
In8_1 Se7_1 In10_1 102.4(11) . . ?
In7_1 Se7_1 In10_1 100.9(10) . . ?
In9_1 Se8_1 In8_1 97.3(11) . . ?
In9_1 Se8_1 In11_1 103.2(11) . . ?
In8_1 Se8_1 In11_1 106.8(11) . . ?
In12_1 Se9_1 In10_1 105.6(11) . . ?
In12_1 Se9_1 In9_1 104.2(11) . . ?
In10_1 Se9_1 In9_1 98.4(10) . . ?
In10_1 Se10_1 In11_1 101.2(11) . . ?
In10_1 Se10_1 In6_1 101.7(11) . . ?
In11_1 Se10_1 In6_1 100.6(10) . . ?
In11_1 Se11_1 In12_1 110.1(11) . . ?
In11_1 Se11_1 In18_1 100.3(10) . . ?
In12_1 Se11_1 In18_1 102.3(11) . . ?
In13_1 Se12_1 In19_1 107.3(10) . . ?
In13_1 Se12_1 In12_1 105.1(10) . . ?
In19_1 Se12_1 In12_1 101.0(10) . . ?
In13_1 Se13_1 In14_1 105.6(10) . . ?
In13_1 Se13_1 In16_1 101.0(9) . . ?
In14_1 Se13_1 In16_1 102.3(9) . . ?
In15_1 Se14_1 In17_1 106.1(10) . . ?
In15_1 Se14_1 In14_1 103.0(10) . . ?
In17_1 Se14_1 In14_1 100.2(9) . . ?
In15_1 Se15_1 In16_1 99.3(11) . . ?
In15_1 Se15_1 In1_1 102.7(11) . 1_556 ?
In16_1 Se15_1 In1_1 102.8(10) . 1_556 ?
In17_1 Se16_1 In19_1 99.4(9) . . ?
In17_1 Se16_1 In16_1 101.6(9) . . ?
In19_1 Se16_1 In16_1 98.3(9) . . ?
In17_1 Se17_1 In1_1 102.5(11) 1_554 . ?
In17_1 Se17_1 In3_1 101.8(11) 1_554 . ?
In1_1 Se17_1 In3_1 102.5(11) . . ?
In9_1 Se18_1 In18_1 99.0(10) . . ?
In9_1 Se18_1 In13_1 97.8(9) . . ?
In18_1 Se18_1 In13_1 99.3(10) . . ?
In19_1 Se19_1 In18_1 97.7(12) . . ?
In19_1 Se19_1 In14_1 106.3(13) . . ?
In18_1 Se19_1 In14_1 102.4(12) . . ?
 
_refine_diff_density_max    5.955
_refine_diff_density_min   -4.152
_refine_diff_density_rms    0.900

_shelx_res_file
;
_shelx_hkl_checksum   52545

