data_Cs2Br2InPS4
_audit_creation_date               2021-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Br2 Cs2 In P S4'
_chemical_formula_sum              'Br2 Cs2 In P S4'
_chemical_formula_weight           699.67
_chemical_melting_point            ?
_chemical_oxdiff_formula           InPSCsBr
_chemical_oxdiff_usercomment       'hemisphere  0.75  0.5  5.5s  RT'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cs' 'Cs' -0.3680 2.1192
 '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'
 'P' 'P' 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     9.8353(4)
_cell_length_b                     7.9969(3)
_cell_length_c                     16.4742(6)
_cell_angle_alpha                  90
_cell_angle_beta                   97.011(4)
_cell_angle_gamma                  90
_cell_volume                       1286.04(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8614
_cell_measurement_temperature      296.67(10)
_cell_measurement_theta_max        32.0980
_cell_measurement_theta_min        3.2580
_shelx_estimated_absorpt_T_max     0.433
_shelx_estimated_absorpt_T_min     0.278
_exptl_absorpt_coefficient_mu      14.347
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.75655
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      3.614
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1232
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.09
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0364
_diffrn_reflns_av_unetI/netI       0.0321
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.875
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              19817
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.875
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.433
_diffrn_reflns_theta_min           3.293
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        296.67(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.875
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -5.00  79.00   0.50    5.50    --    9.62  77.00   0.00  168
  2  ω      1.00  80.00   0.50    5.50    --    9.62  57.00 -90.00  158
  3  ω    -20.00  25.00   0.50    5.50    --   -8.52 -99.00 -60.00   90
  4  ω    -26.00  -1.00   0.50    5.50    --   -8.52 -99.00 120.00   50
  5  ω    -25.00  20.00   0.50    5.50    --    9.62 -99.00 150.00   90
  6  ω    -58.00  21.00   0.50    5.50    --    9.62 -37.00  60.00  158
  7  ω     12.00  43.00   0.50    5.50    --    9.62 -99.00-150.00   62
  8  ω    -25.00  39.00   0.50    5.50    --    9.62 -99.00-180.00  128
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0553166000
_diffrn_orient_matrix_UB_12        0.0571789000
_diffrn_orient_matrix_UB_13        0.0010180000
_diffrn_orient_matrix_UB_21        -0.0065203000
_diffrn_orient_matrix_UB_22        -0.0002600000
_diffrn_orient_matrix_UB_23        -0.0433555000
_diffrn_orient_matrix_UB_31        -0.0466675000
_diffrn_orient_matrix_UB_32        0.0677990000
_diffrn_orient_matrix_UB_33        -0.0009675000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2928
_reflns_number_total               4051
_reflns_odcompleteness_completeness  99.80
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       28.22
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.477
_refine_diff_density_min           -1.493
_refine_diff_density_rms           0.151
_refine_ls_extinction_coef         0.00059(6)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref     1.070
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       92
_refine_ls_number_reflns           4051
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0445
_refine_ls_R_factor_gt             0.0263
_refine_ls_restrained_S_all        1.070
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0165P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0529
_refine_ls_wR_factor_ref           0.0570
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 In In 0.68268(2) 0.50010(3) 0.44506(2) 0.02251(6) Uani 1 1 d . . . . .
 Cs1 Cs 0.55931(3) 0.00119(3) 0.27320(2) 0.03741(7) Uani 1 1 d . . . . .
 Cs2 Cs 0.35176(3) 0.49998(3) 0.09120(2) 0.03712(7) Uani 1 1 d . . . . .
 Br2 Br 0.83779(4) 0.74712(4) 0.40035(2) 0.03308(9) Uani 1 1 d . . . . .
 Br1 Br 0.82737(4) 0.25308(4) 0.39072(2) 0.03299(9) Uani 1 1 d . . . . .
 P P 0.36414(8) 0.41032(10) 0.36164(5) 0.02022(16) Uani 1 1 d . . . . .
 S1 S 0.46158(9) 0.27594(10) 0.45899(5) 0.02546(18) Uani 1 1 d . . . . .
 S2 S 0.27319(9) 0.27730(10) 0.26947(5) 0.02834(18) Uani 1 1 d . . . . .
 S4 S 0.21811(9) 0.55034(12) 0.41183(5) 0.03012(19) Uani 1 1 d . . . . .
 S3 S 0.51639(9) 0.55702(12) 0.32225(5) 0.0301(2) 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
 In Br2 2.6545(4) . ?
 In Br1 2.6533(4) . ?
 In S1 2.8489(9) . ?
 In S1 2.8752(9) 3_666 ?
 In S4 2.4723(8) 3_666 ?
 In S3 2.4834(8) . ?
 Cs1 Cs2 4.8520(4) 2_545 ?
 Cs1 Cs2 5.2511(4) . ?
 Cs1 Br2 3.7111(5) 2_645 ?
 Cs1 Br2 3.8233(5) 1_545 ?
 Cs1 Br1 3.6757(5) . ?
 Cs1 Br1 3.6339(5) 2_645 ?
 Cs1 P 4.1467(9) . ?
 Cs1 S1 3.9797(9) . ?
 Cs1 S2 3.5716(9) . ?
 Cs1 S2 3.7193(9) 2_545 ?
 Cs1 S4 3.8548(9) 2_545 ?
 Cs1 S3 3.6784(9) 1_545 ?
 Cs2 Cs2 4.4351(5) 3_665 ?
 Cs2 Br2 3.6507(4) 2_645 ?
 Cs2 Br2 3.7268(4) 4_575 ?
 Cs2 Br1 3.8560(5) 4_565 ?
 Cs2 Br1 3.7303(5) 2_655 ?
 Cs2 P 4.0353(8) 2 ?
 Cs2 S1 3.7986(9) 2 ?
 Cs2 S2 3.5984(9) . ?
 Cs2 S2 3.5193(9) 2 ?
 Cs2 S4 3.6600(10) 2_545 ?
 Cs2 S3 3.9767(9) . ?
 P S1 2.0664(11) . ?
 P S2 1.9763(11) . ?
 P S4 2.0712(12) . ?
 P S3 2.0680(12) . ?

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
 Br2 In S1 91.60(2) . 3_666 ?
 Br2 In S1 163.89(2) . . ?
 Br1 In Br2 96.333(14) . . ?
 Br1 In S1 165.991(19) . 3_666 ?
 Br1 In S1 90.28(2) . . ?
 S1 In S1 85.12(3) . 3_666 ?
 S4 In Br2 102.28(3) 3_666 . ?
 S4 In Br1 91.99(2) 3_666 . ?
 S4 In S1 92.11(3) 3_666 . ?
 S4 In S1 75.00(3) 3_666 3_666 ?
 S4 In S3 161.96(3) 3_666 . ?
 S3 In Br2 88.92(2) . . ?
 S3 In Br1 100.87(3) . . ?
 S3 In S1 75.39(3) . . ?
 S3 In S1 90.78(3) . 3_666 ?
 Cs2 Cs1 Cs2 88.665(6) 2_545 . ?
 Br2 Cs1 Cs2 156.794(9) 1_545 . ?
 Br2 Cs1 Cs2 132.584(9) 2_645 2_545 ?
 Br2 Cs1 Cs2 109.159(9) 1_545 2_545 ?
 Br2 Cs1 Cs2 44.037(7) 2_645 . ?
 Br2 Cs1 Br2 117.337(9) 2_645 1_545 ?
 Br2 Cs1 P 123.931(14) 1_545 . ?
 Br2 Cs1 P 91.950(14) 2_645 . ?
 Br2 Cs1 S1 114.463(14) 2_645 . ?
 Br2 Cs1 S1 95.518(14) 1_545 . ?
 Br2 Cs1 S2 115.191(16) 2_645 2_545 ?
 Br2 Cs1 S4 64.535(15) 2_645 2_545 ?
 Br2 Cs1 S4 151.402(17) 1_545 2_545 ?
 Br1 Cs1 Cs2 97.097(9) 2_645 . ?
 Br1 Cs1 Cs2 133.585(9) 2_645 2_545 ?
 Br1 Cs1 Cs2 95.066(8) . . ?
 Br1 Cs1 Cs2 110.061(9) . 2_545 ?
 Br1 Cs1 Br2 65.345(9) . 1_545 ?
 Br1 Cs1 Br2 82.522(10) . 2_645 ?
 Br1 Cs1 Br2 65.142(9) 2_645 2_645 ?
 Br1 Cs1 Br2 81.534(10) 2_645 1_545 ?
 Br1 Cs1 Br1 115.168(9) 2_645 . ?
 Br1 Cs1 P 152.749(14) 2_645 . ?
 Br1 Cs1 P 73.475(13) . . ?
 Br1 Cs1 S1 61.144(14) . . ?
 Br1 Cs1 S1 176.135(15) 2_645 . ?
 Br1 Cs1 S2 86.506(16) 2_645 2_545 ?
 Br1 Cs1 S2 157.067(17) . 2_545 ?
 Br1 Cs1 S4 73.726(17) 2_645 2_545 ?
 Br1 Cs1 S4 138.899(16) . 2_545 ?
 Br1 Cs1 S3 71.933(17) 2_645 1_545 ?
 Br1 Cs1 S3 120.507(15) . 1_545 ?
 P Cs1 Cs2 52.577(12) . 2_545 ?
 P Cs1 Cs2 55.731(12) . . ?
 S1 Cs1 Cs2 84.618(12) . . ?
 S1 Cs1 Cs2 49.755(13) . 2_545 ?
 S1 Cs1 P 29.370(15) . . ?
 S2 Cs1 Cs2 43.114(15) . . ?
 S2 Cs1 Cs2 89.209(14) 2_545 . ?
 S2 Cs1 Cs2 46.374(15) . 2_545 ?
 S2 Cs1 Cs2 47.406(14) 2_545 2_545 ?
 S2 Cs1 Br2 148.020(17) . 1_545 ?
 S2 Cs1 Br2 113.722(15) 2_545 1_545 ?
 S2 Cs1 Br2 86.992(16) . 2_645 ?
 S2 Cs1 Br1 100.559(16) . . ?
 S2 Cs1 Br1 129.587(16) . 2_645 ?
 S2 Cs1 P 28.442(17) . . ?
 S2 Cs1 P 90.698(18) 2_545 . ?
 S2 Cs1 S1 53.711(17) . . ?
 S2 Cs1 S1 96.997(19) 2_545 . ?
 S2 Cs1 S2 67.765(7) . 2_545 ?
 S2 Cs1 S4 51.572(19) 2_545 2_545 ?
 S2 Cs1 S4 56.17(2) . 2_545 ?
 S2 Cs1 S3 119.30(2) . 1_545 ?
 S4 Cs1 Cs2 79.345(15) 2_545 2_545 ?
 S4 Cs1 Cs2 44.172(14) 2_545 . ?
 S4 Cs1 P 83.342(19) 2_545 . ?
 S4 Cs1 S1 109.74(2) 2_545 . ?
 S3 Cs1 Cs2 76.850(16) 1_545 2_545 ?
 S3 Cs1 Cs2 144.282(15) 1_545 . ?
 S3 Cs1 Br2 136.917(17) 1_545 2_645 ?
 S3 Cs1 Br2 57.332(14) 1_545 1_545 ?
 S3 Cs1 P 127.90(2) 1_545 . ?
 S3 Cs1 S1 108.61(2) 1_545 . ?
 S3 Cs1 S2 56.964(18) 1_545 2_545 ?
 S3 Cs1 S4 100.546(19) 1_545 2_545 ?
 Cs2 Cs2 Cs1 164.935(10) 3_665 2 ?
 Br2 Cs2 Cs1 136.351(9) 2_645 2 ?
 Br2 Cs2 Cs1 116.127(9) 4_575 2 ?
 Br2 Cs2 Cs2 52.264(8) 4_575 3_665 ?
 Br2 Cs2 Cs2 53.836(8) 2_645 3_665 ?
 Br2 Cs2 Br2 106.100(9) 2_645 4_575 ?
 Br2 Cs2 Br1 72.918(10) 2_645 4_565 ?
 Br2 Cs2 Br1 66.549(10) 2_645 2_655 ?
 Br2 Cs2 Br1 73.540(10) 4_575 2_655 ?
 Br2 Cs2 Br1 64.543(9) 4_575 4_565 ?
 Br2 Cs2 P 154.214(15) 2_645 2 ?
 Br2 Cs2 P 75.820(14) 4_575 2 ?
 Br2 Cs2 S1 169.314(16) 2_645 2 ?
 Br2 Cs2 S1 63.622(15) 4_575 2 ?
 Br2 Cs2 S4 67.113(16) 2_645 2_545 ?
 Br2 Cs2 S3 135.566(15) 4_575 . ?
 Br2 Cs2 S3 77.650(17) 2_645 . ?
 Br1 Cs2 Cs1 115.289(9) 4_565 2 ?
 Br1 Cs2 Cs1 134.952(9) 2_655 2 ?
 Br1 Cs2 Cs2 55.552(8) 2_655 3_665 ?
 Br1 Cs2 Cs2 52.917(8) 4_565 3_665 ?
 Br1 Cs2 Br1 108.468(9) 2_655 4_565 ?
 Br1 Cs2 P 127.771(14) 4_565 2 ?
 Br1 Cs2 P 90.191(14) 2_655 2 ?
 Br1 Cs2 S1 110.987(15) 2_655 2 ?
 Br1 Cs2 S3 67.646(15) 2_655 . ?
 Br1 Cs2 S3 148.824(17) 4_565 . ?
 P Cs2 Cs1 54.697(13) 2 2 ?
 P Cs2 Cs2 122.366(15) 2 3_665 ?
 S1 Cs2 Cs1 53.098(14) 2 2 ?
 S1 Cs2 Cs2 115.818(15) 2 3_665 ?
 S1 Cs2 Br1 98.885(14) 2 4_565 ?
 S1 Cs2 P 30.397(16) 2 2 ?
 S1 Cs2 S3 111.50(2) 2 . ?
 S2 Cs2 Cs1 47.275(16) 2 2 ?
 S2 Cs2 Cs1 49.545(15) . 2 ?
 S2 Cs2 Cs2 138.820(17) 2 3_665 ?
 S2 Cs2 Cs2 141.029(17) . 3_665 ?
 S2 Cs2 Br2 103.204(16) 2 4_575 ?
 S2 Cs2 Br2 132.937(17) 2 2_645 ?
 S2 Cs2 Br2 87.518(17) . 2_645 ?
 S2 Cs2 Br2 165.390(17) . 4_575 ?
 S2 Cs2 Br1 88.015(17) 2 2_655 ?
 S2 Cs2 Br1 116.248(15) . 4_565 ?
 S2 Cs2 Br1 154.054(17) 2 4_565 ?
 S2 Cs2 Br1 117.853(16) . 2_655 ?
 S2 Cs2 P 94.291(19) . 2 ?
 S2 Cs2 P 29.326(17) 2 2 ?
 S2 Cs2 S1 55.755(18) 2 2 ?
 S2 Cs2 S1 102.46(2) . 2 ?
 S2 Cs2 S2 69.674(7) 2 . ?
 S2 Cs2 S4 57.739(19) . 2_545 ?
 S2 Cs2 S4 123.23(2) 2 2_545 ?
 S2 Cs2 S3 55.75(2) 2 . ?
 S2 Cs2 S3 51.569(18) . . ?
 S4 Cs2 Cs1 80.943(16) 2_545 2 ?
 S4 Cs2 Cs2 97.396(16) 2_545 3_665 ?
 S4 Cs2 Br2 122.286(16) 2_545 4_575 ?
 S4 Cs2 Br1 58.720(15) 2_545 4_565 ?
 S4 Cs2 Br1 133.610(17) 2_545 2_655 ?
 S4 Cs2 P 134.36(2) 2_545 2 ?
 S4 Cs2 S1 114.95(2) 2_545 2 ?
 S4 Cs2 S3 100.342(19) 2_545 . ?
 S3 Cs2 Cs1 79.855(15) . 2 ?
 S3 Cs2 Cs2 115.085(16) . 3_665 ?
 S3 Cs2 P 83.385(19) . 2 ?
 In Br2 Cs1 98.623(12) . 1_565 ?
 In Br2 Cs1 92.260(12) . 2_655 ?
 In Br2 Cs2 97.642(12) . 4_676 ?
 In Br2 Cs2 155.222(15) . 2_655 ?
 Cs1 Br2 Cs1 95.971(10) 2_655 1_565 ?
 Cs1 Br2 Cs2 162.193(12) 2_655 4_676 ?
 Cs2 Br2 Cs1 105.452(11) 2_655 1_565 ?
 Cs2 Br2 Cs1 91.001(10) 2_655 2_655 ?
 Cs2 Br2 Cs1 97.123(11) 4_676 1_565 ?
 Cs2 Br2 Cs2 73.900(9) 2_655 4_676 ?
 In Br1 Cs1 101.886(13) . . ?
 In Br1 Cs1 94.016(12) . 2_655 ?
 In Br1 Cs2 94.679(12) . 4_666 ?
 In Br1 Cs2 149.359(14) . 2_645 ?
 Cs1 Br1 Cs1 99.971(10) 2_655 . ?
 Cs1 Br1 Cs2 91.283(11) 2_655 2_645 ?
 Cs1 Br1 Cs2 97.422(10) . 4_666 ?
 Cs1 Br1 Cs2 158.497(13) 2_655 4_666 ?
 Cs1 Br1 Cs2 106.866(10) . 2_645 ?
 Cs2 Br1 Cs2 71.533(9) 2_645 4_666 ?
 Cs2 P Cs1 72.726(14) 2_545 . ?
 S1 P Cs1 70.83(3) . . ?
 S1 P Cs2 68.46(3) . 2_545 ?
 S1 P S4 104.47(5) . . ?
 S1 P S3 104.69(5) . . ?
 S2 P Cs1 59.39(3) . . ?
 S2 P Cs2 60.71(3) . 2_545 ?
 S2 P S1 116.10(5) . . ?
 S2 P S4 109.07(5) . . ?
 S2 P S3 109.96(5) . . ?
 S4 P Cs1 160.07(4) . . ?
 S4 P Cs2 87.47(4) . 2_545 ?
 S3 P Cs1 87.33(4) . . ?
 S3 P Cs2 160.04(4) . 2_545 ?
 S3 P S4 112.49(5) . . ?
 In S1 In 94.88(3) . 3_666 ?
 In S1 Cs1 161.52(3) 3_666 . ?
 In S1 Cs1 91.55(2) . . ?
 In S1 Cs2 162.74(3) . 2_545 ?
 In S1 Cs2 92.28(2) 3_666 2_545 ?
 Cs2 S1 Cs1 77.147(16) 2_545 . ?
 P S1 In 84.06(4) . . ?
 P S1 In 83.65(4) . 3_666 ?
 P S1 Cs1 79.80(3) . . ?
 P S1 Cs2 81.15(3) . 2_545 ?
 Cs1 S2 Cs1 166.81(3) . 2 ?
 Cs1 S2 Cs2 94.17(2) . . ?
 Cs2 S2 Cs1 93.30(2) 2_545 2 ?
 Cs2 S2 Cs1 86.351(19) 2_545 . ?
 Cs2 S2 Cs1 83.049(18) . 2 ?
 Cs2 S2 Cs2 166.18(3) 2_545 . ?
 P S2 Cs1 92.16(4) . . ?
 P S2 Cs1 101.02(4) . 2 ?
 P S2 Cs2 89.97(4) . 2_545 ?
 P S2 Cs2 103.80(4) . . ?
 In S4 Cs1 153.68(4) 3_666 2 ?
 In S4 Cs2 103.00(3) 3_666 2 ?
 Cs2 S4 Cs1 88.614(18) 2 2 ?
 P S4 In 94.60(4) . 3_666 ?
 P S4 Cs1 95.03(3) . 2 ?
 P S4 Cs2 131.60(5) . 2 ?
 In S3 Cs1 105.91(3) . 1_565 ?
 In S3 Cs2 155.43(4) . . ?
 Cs1 S3 Cs2 86.830(17) 1_565 . ?
 P S3 In 94.04(4) . . ?
 P S3 Cs1 136.35(5) . 1_565 ?
 P S3 Cs2 90.54(3) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.200
_oxdiff_exptl_absorpt_empirical_full_min  0.805
