data_cmcm

_audit_update_record
;
2018-11-13 # Formatted by publCIF

;

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
_publ_requested_journal          Inorg.Chem.
_publ_contact_author_name        'Maksym V. Kovalenko'
_publ_contact_author_address     
;ETH Zurich,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
_publ_contact_author_email       mvkovalenko@ethz.ch
_publ_contact_author_phone       '+41 044 633 4156'
loop_
_publ_author_name
_publ_author_address
'Nazarenko, Olga'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Kotyrba, Martin R.'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Yakunin, Sergii'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Wörle , Michael'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Benin, Bogdan M.'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Raino, Gabriele'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Krumeich, Frank'
;ETH Zurich,
Laboratory of Inorganic Chemistry,
Department of Chemistry and Applied Biosciences,
Vladimir-Prelog-Weg, 1
8093 Zurich,
Switzerland
;
'Kepenekian, Mikael'
;Univ Rennes, ENSCR, 
INSA Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) 
UMR 6226, F-35000 Rennes, 
France
;
'Even, Jacky'
;Univ Rennes, INSA Rennes, CNRS, Institut FOTON 
UMR 6082, F-35000 Rennes, 
France
;
'Katan, Claudine'
;Univ Rennes, ENSCR,
INSA Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) 
UMR 6226, F-35000 Rennes, 
France
;
'Kovalenko, Maksym V.'
;ETH Zurich,
Laboratory of Inorganic Chemistry, 
Department of Chemistry and Applied Bioscience, 
Vladimir Prelog Weg, 1 
CH-8093 Zurich, 
Switzerland
;
_audit_creation_date             2018-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_acknowledgements   
;
X-Ray services provided by SMoCC - The Small Molecule Crystallography Center of
ETH Zurich.
;
_publ_section_references         
;
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. (2008). Acta Cryst. A64, 112--122.

Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '0.5(Br26 Cs16 I14 Sn12)'
_chemical_formula_sum            ' Cs8 Sn6 Br13 I7'
_chemical_formula_weight         3702.55
_exptl_crystal_recrystallization_method ?
_chemical_melting_point          ?
_exptl_crystal_description       plank
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      250
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2n 2'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -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+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, 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+1/2, y+1/2, z'

_cell_length_a                   5.9758(8)
_cell_length_b                   26.947(4)
_cell_length_c                   17.164(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2763.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6201
_cell_measurement_temperature    250
_cell_measurement_theta_max      31.061
_cell_measurement_theta_min      3.023
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.039
_exptl_absorpt_coefficient_mu    21.174
_exptl_absorpt_correction_T_max  0.1930
_exptl_absorpt_correction_T_min  0.0709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1722 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.3674. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_special_details           
'The data collection nominally covered a full sphere of reciprocal space by a combination of 4 sets of ω scans each set at different φ and/or 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω. The crystal to detector distance was 4.956 cm.'
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.588
_diffrn_reflns_theta_min         1.922
_diffrn_detector                 'Bruker SMART CCD 1K area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2103
_reflns_number_total             2428
_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       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.485
_refine_ls_extinction_coef       0.000123(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.092
_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)+(0.0291P)²+8.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{I2, Br3}
{Br2, I3}
2. Uiso/Uaniso restraints and constraints
Uanis(I2) = Uanis(Br3)
Uanis(Br2) = Uanis(I3)
3. Others
 Fixed Sof: I2(0.25) I3(0.125) Br2(0.375) Br3(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Cs1 Cs 0.5000 0.52941(2) 0.7500 0.04154(14) Uani 1 4 d S T P . .
Cs2 Cs 0.5000 0.67763(2) 0.95953(2) 0.04094(11) Uani 1 2 d S T P . .
Cs3 Cs 1.0000 0.84818(2) 0.7500 0.04312(15) Uani 1 4 d S T P . .
I1 I 1.0000 0.57633(2) 0.60665(2) 0.03999(12) Uani 1 2 d S T P A .
I2 I 1.0000 0.66472(2) 0.40086(3) 0.03593(12) Uani 0.5 2 d S T P A 1
I3 I 0.5000 0.55974(3) 0.41881(4) 0.05076(18) Uani 0.25 2 d S T P A 4
Sn1 Sn 1.0000 0.56050(2) 0.42345(2) 0.02954(10) Uani 1 2 d S T P . .
Sn2 Sn 1.0000 0.66629(2) 0.7500 0.02340(11) Uani 1 4 d S T P . .
Br1 Br 1.0000 0.55311(3) 0.2500 0.03254(18) Uani 1 4 d S T P A .
Br2 Br 0.5000 0.55974(3) 0.41881(4) 0.05076(18) Uani 0.75 2 d S T P A 3
Br3 Br 1.0000 0.66472(2) 0.40086(3) 0.03593(12) Uani 0.5 2 d S T P A 2
Br4 Br 0.5000 0.66403(4) 0.7500 0.0409(2) Uani 1 4 d S T P . .
Br5 Br 1.0000 0.73517(2) 0.86826(4) 0.03332(14) Uani 1 2 d S T P . .


_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
Cs1 Cs3 4.8836(11) 5_445 ?
Cs1 I1 4.0719(5) 10_457 ?
Cs1 I1 4.0719(5) 10_557 ?
Cs1 I1 4.0719(5) . ?
Cs1 I1 4.0719(5) 1_455 ?
Cs1 I3 3.7638(8) 2_665 ?
Cs1 I3 3.7638(8) 9_666 ?
Cs1 Br1 3.7245(7) 9_766 ?
Cs1 Br1 3.7245(7) 9_666 ?
Cs1 Br2 3.7638(8) 2_665 ?
Cs1 Br2 3.7638(8) 9_666 ?
Cs1 Br4 3.6275(13) . ?
Cs2 I1 4.2034(6) 10_457 ?
Cs2 I1 4.2034(6) 10_557 ?
Cs2 I2 3.8458(6) 10_457 ?
Cs2 I2 3.8458(6) 10_557 ?
Cs2 I3 3.8016(9) 10_557 ?
Cs2 Br2 3.8016(9) 10_557 ?
Cs2 Br3 3.8458(6) 10_457 ?
Cs2 Br3 3.8458(6) 10_557 ?
Cs2 Br4 3.6149(6) . ?
Cs2 Br5 3.7129(6) . ?
Cs2 Br5 3.7761(8) 13_667 ?
Cs2 Br5 3.7129(6) 1_455 ?
Cs3 I2 3.9691(5) 13_666 ?
Cs3 I2 3.9691(5) 6_765 ?
Cs3 I2 3.9691(5) 13_766 ?
Cs3 I3 3.8147(10) 13_666 ?
Cs3 I3 3.8147(10) 6_665 ?
Cs3 Br2 3.8147(10) 6_665 ?
Cs3 Br2 3.8147(10) 13_666 ?
Cs3 Br3 3.9691(5) 6_765 ?
Cs3 Br3 3.9691(5) 13_766 ?
Cs3 Br3 3.9691(5) 13_666 ?
Cs3 Br5 3.6598(9) 10_557 ?
Cs3 Br5 3.6598(9) . ?
I1 Cs1 4.0719(5) 1_655 ?
I1 Cs2 4.2034(6) 10_557 ?
I1 Cs2 4.2034(6) 10_657 ?
I1 Sn1 3.1731(7) . ?
I2 Cs2 4.3659(9) 6_664 ?
I2 Cs2 3.8458(6) 10_657 ?
I2 Cs2 3.8458(6) 10_557 ?
I2 Cs3 3.9690(5) 13_666 ?
I2 Cs3 3.9690(5) 13_766 ?
I2 Sn1 2.8350(8) . ?
I3 Cs1 3.7639(8) 9_666 ?
I3 Cs2 3.8015(9) 10_557 ?
I3 Cs3 3.8146(10) 13_666 ?
I3 Sn1 2.9890(4) . ?
I3 Sn1 2.9890(4) 1_455 ?
Sn1 I3 2.9890(4) 1_655 ?
Sn1 Br1 2.9838(6) . ?
Sn1 Br2 2.9890(4) . ?
Sn1 Br2 2.9890(4) 1_655 ?
Sn1 Br3 2.8350(8) . ?
Sn2 Br4 2.9885(4) . ?
Sn2 Br4 2.9885(4) 1_655 ?
Sn2 Br5 2.7504(7) . ?
Sn2 Br5 2.7505(7) 10_557 ?
Br1 Cs1 3.7246(7) 9_666 ?
Br1 Cs1 3.7246(7) 9_766 ?
Br1 Cs3 4.0004(8) 13_666 ?
Br1 Cs3 4.0004(8) 13_766 ?
Br1 Sn1 2.9837(6) 10_556 ?
Br2 Cs1 3.7639(8) 9_666 ?
Br2 Cs2 3.8015(9) 10_557 ?
Br2 Cs3 3.8146(10) 13_666 ?
Br2 Sn1 2.9890(4) 1_455 ?
Br3 Cs2 3.8458(6) 10_657 ?
Br3 Cs2 3.8458(6) 10_557 ?
Br3 Cs3 3.9690(5) 13_666 ?
Br3 Cs3 3.9690(5) 13_766 ?
Br4 Cs2 3.6150(6) 10_557 ?
Br4 Sn2 2.9885(4) 1_455 ?
Br5 Cs2 3.7761(8) 13_667 ?
Br5 Cs2 3.7130(6) 1_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
I1 Cs1 Cs3 108.091(11) 10_557 5_445 ?
I1 Cs1 Cs3 108.091(11) 10_457 5_445 ?
I1 Cs1 Cs3 108.091(10) 1_455 5_445 ?
I1 Cs1 Cs3 108.091(10) . 5_445 ?
I1 Cs1 I1 143.82(2) 10_557 1_455 ?
I1 Cs1 I1 74.351(14) 10_557 . ?
I1 Cs1 I1 94.409(14) . 1_455 ?
I1 Cs1 I1 94.409(14) 10_557 10_457 ?
I1 Cs1 I1 143.82(2) . 10_457 ?
I1 Cs1 I1 74.351(14) 1_455 10_457 ?
I3 Cs1 Cs3 50.336(15) 2_665 5_445 ?
I3 Cs1 Cs3 50.336(15) 9_666 5_445 ?
I3 Cs1 I1 131.557(10) 9_666 10_557 ?
I3 Cs1 I1 131.557(10) 2_665 1_455 ?
I3 Cs1 I1 74.517(12) 2_665 10_457 ?
I3 Cs1 I1 74.517(12) 2_665 10_557 ?
I3 Cs1 I1 131.557(10) 9_666 10_457 ?
I3 Cs1 I1 74.516(13) 9_666 . ?
I3 Cs1 I1 74.517(13) 9_666 1_455 ?
I3 Cs1 I1 131.557(10) 2_665 . ?
I3 Cs1 I3 100.67(3) 9_666 2_665 ?
Br1 Cs1 Cs3 53.343(14) 9_666 5_445 ?
Br1 Cs1 Cs3 53.343(15) 9_766 5_445 ?
Br1 Cs1 I1 66.217(13) 9_666 1_455 ?
Br1 Cs1 I1 66.217(13) 9_666 10_457 ?
Br1 Cs1 I1 140.719(11) 9_666 . ?
Br1 Cs1 I1 66.217(12) 9_766 . ?
Br1 Cs1 I1 140.720(11) 9_766 1_455 ?
Br1 Cs1 I1 66.217(12) 9_766 10_557 ?
Br1 Cs1 I1 140.720(11) 9_666 10_557 ?
Br1 Cs1 I1 140.720(11) 9_766 10_457 ?
Br1 Cs1 I3 67.600(13) 9_766 2_665 ?
Br1 Cs1 I3 67.600(13) 9_666 2_665 ?
Br1 Cs1 I3 67.600(13) 9_666 9_666 ?
Br1 Cs1 I3 67.600(13) 9_766 9_666 ?
Br1 Cs1 Br1 106.69(3) 9_666 9_766 ?
Br1 Cs1 Br2 67.600(13) 9_766 2_665 ?
Br1 Cs1 Br2 67.600(13) 9_666 2_665 ?
Br1 Cs1 Br2 67.600(13) 9_666 9_666 ?
Br1 Cs1 Br2 67.600(13) 9_766 9_666 ?
Br2 Cs1 Cs3 50.336(15) 2_665 5_445 ?
Br2 Cs1 Cs3 50.336(15) 9_666 5_445 ?
Br2 Cs1 I1 131.557(10) 9_666 10_557 ?
Br2 Cs1 I1 74.517(12) 2_665 10_457 ?
Br2 Cs1 I1 131.557(10) 9_666 10_457 ?
Br2 Cs1 I1 74.516(13) 9_666 . ?
Br2 Cs1 I1 131.557(10) 2_665 1_455 ?
Br2 Cs1 I1 74.517(12) 2_665 10_557 ?
Br2 Cs1 I1 131.557(10) 2_665 . ?
Br2 Cs1 I1 74.517(13) 9_666 1_455 ?
Br2 Cs1 Br2 100.67(3) 9_666 2_665 ?
Br4 Cs1 Cs3 180.0 . 5_445 ?
Br4 Cs1 I1 71.909(11) . 10_557 ?
Br4 Cs1 I1 71.909(10) . 1_455 ?
Br4 Cs1 I1 71.909(10) . . ?
Br4 Cs1 I1 71.909(11) . 10_457 ?
Br4 Cs1 I3 129.664(15) . 2_665 ?
Br4 Cs1 I3 129.664(15) . 9_666 ?
Br4 Cs1 Br1 126.657(14) . 9_766 ?
Br4 Cs1 Br1 126.657(14) . 9_666 ?
Br4 Cs1 Br2 129.664(15) . 9_666 ?
Br4 Cs1 Br2 129.664(15) . 2_665 ?
I1 Cs2 I1 90.606(16) 10_457 10_557 ?
I2 Cs2 I1 63.728(12) 10_457 10_457 ?
I2 Cs2 I1 131.445(16) 10_557 10_457 ?
I2 Cs2 I1 63.728(12) 10_557 10_557 ?
I2 Cs2 I1 131.445(16) 10_457 10_557 ?
I2 Cs2 I2 101.960(18) 10_557 10_457 ?
I3 Cs2 I1 66.783(13) 10_557 10_557 ?
I3 Cs2 I1 66.783(13) 10_557 10_457 ?
Br2 Cs2 I1 66.783(13) 10_557 10_557 ?
Br2 Cs2 I1 66.783(13) 10_557 10_457 ?
Br3 Cs2 I1 63.728(12) 10_557 10_557 ?
Br3 Cs2 I1 131.445(16) 10_457 10_557 ?
Br3 Cs2 I1 131.445(16) 10_557 10_457 ?
Br3 Cs2 I1 63.728(12) 10_457 10_457 ?
Br3 Cs2 Br3 101.960(18) 10_557 10_457 ?
Br4 Cs2 I1 70.447(14) . 10_557 ?
Br4 Cs2 I1 70.447(14) . 10_457 ?
Br4 Cs2 I2 127.639(10) . 10_457 ?
Br4 Cs2 I2 127.639(10) . 10_557 ?
Br4 Cs2 I3 117.50(2) . 10_557 ?
Br4 Cs2 Br2 117.50(2) . 10_557 ?
Br4 Cs2 Br3 127.639(10) . 10_557 ?
Br4 Cs2 Br3 127.639(10) . 10_457 ?
Br4 Cs2 Br5 147.33(2) . 13_667 ?
Br4 Cs2 Br5 67.828(14) . . ?
Br4 Cs2 Br5 67.829(14) . 1_455 ?
Br5 Cs2 I1 127.998(10) 13_667 10_557 ?
Br5 Cs2 I1 127.998(10) 13_667 10_457 ?
Br5 Cs2 I1 65.490(14) . 10_557 ?
Br5 Cs2 I1 136.821(16) . 10_457 ?
Br5 Cs2 I1 65.489(13) 1_455 10_457 ?
Br5 Cs2 I1 136.821(16) 1_455 10_557 ?
Br5 Cs2 I2 71.060(14) . 10_557 ?
Br5 Cs2 I2 64.441(12) 13_667 10_457 ?
Br5 Cs2 I2 71.059(14) 1_455 10_457 ?
Br5 Cs2 I2 157.799(18) 1_455 10_557 ?
Br5 Cs2 I2 157.799(18) . 10_457 ?
Br5 Cs2 I2 64.441(12) 13_667 10_557 ?
Br5 Cs2 I3 125.500(11) 1_455 10_557 ?
Br5 Cs2 I3 95.17(2) 13_667 10_557 ?
Br5 Cs2 I3 125.501(11) . 10_557 ?
Br5 Cs2 Br2 95.17(2) 13_667 10_557 ?
Br5 Cs2 Br2 125.500(11) 1_455 10_557 ?
Br5 Cs2 Br2 125.501(11) . 10_557 ?
Br5 Cs2 Br3 157.799(18) . 10_457 ?
Br5 Cs2 Br3 157.799(18) 1_455 10_557 ?
Br5 Cs2 Br3 71.059(14) 1_455 10_457 ?
Br5 Cs2 Br3 64.441(12) 13_667 10_457 ?
Br5 Cs2 Br3 71.060(14) . 10_557 ?
Br5 Cs2 Br3 64.441(12) 13_667 10_557 ?
Br5 Cs2 Br5 94.035(15) 1_455 13_667 ?
Br5 Cs2 Br5 94.035(15) . 13_667 ?
Br5 Cs2 Br5 107.17(2) 1_455 . ?
I2 Cs3 I2 81.446(16) 6_765 13_766 ?
I2 Cs3 I2 169.95(2) 13_666 6_765 ?
I2 Cs3 I2 97.666(16) 13_666 13_766 ?
I3 Cs3 I3 98.85(3) 6_665 13_666 ?
Br2 Cs3 Br2 98.85(3) 6_665 13_666 ?
Br3 Cs3 Br3 81.446(16) 6_765 13_766 ?
Br3 Cs3 Br3 169.95(2) 13_666 6_765 ?
Br3 Cs3 Br3 97.666(16) 13_666 13_766 ?
Br5 Cs3 I2 64.233(10) . 6_765 ?
Br5 Cs3 I2 64.232(10) 10_557 13_766 ?
Br5 Cs3 I2 106.795(15) . 13_766 ?
Br5 Cs3 I2 106.795(15) 10_557 6_765 ?
Br5 Cs3 I2 106.795(15) . 13_666 ?
Br5 Cs3 I2 64.232(10) 10_557 13_666 ?
Br5 Cs3 I3 96.892(17) . 6_665 ?
Br5 Cs3 I3 164.261(18) 10_557 6_665 ?
Br5 Cs3 I3 164.261(18) . 13_666 ?
Br5 Cs3 I3 96.891(17) 10_557 13_666 ?
Br5 Cs3 Br2 96.892(17) . 6_665 ?
Br5 Cs3 Br2 96.891(17) 10_557 13_666 ?
Br5 Cs3 Br2 164.261(18) 10_557 6_665 ?
Br5 Cs3 Br2 164.261(18) . 13_666 ?
Br5 Cs3 Br3 106.795(15) . 13_666 ?
Br5 Cs3 Br3 106.795(15) 10_557 6_765 ?
Br5 Cs3 Br3 64.233(10) . 6_765 ?
Br5 Cs3 Br3 106.795(15) . 13_766 ?
Br5 Cs3 Br3 64.232(10) 10_557 13_766 ?
Br5 Cs3 Br3 64.232(10) 10_557 13_666 ?
Br5 Cs3 Br5 67.37(2) . 10_557 ?
Cs1 I1 Cs1 94.410(14) 1_655 . ?
Cs1 I1 Cs2 152.440(15) 1_655 10_557 ?
Cs1 I1 Cs2 80.986(12) 1_655 10_657 ?
Cs1 I1 Cs2 152.441(15) . 10_657 ?
Cs1 I1 Cs2 80.986(11) . 10_557 ?
Cs2 I1 Cs2 90.606(15) 10_657 10_557 ?
Sn1 I1 Cs1 123.851(10) . 1_655 ?
Sn1 I1 Cs1 123.851(10) . . ?
Sn1 I1 Cs2 79.602(11) . 10_557 ?
Sn1 I1 Cs2 79.602(11) . 10_657 ?
Cs2 I2 Cs2 76.604(12) 10_657 6_664 ?
Cs2 I2 Cs2 101.960(18) 10_657 10_557 ?
Cs2 I2 Cs2 76.604(12) 10_557 6_664 ?
Cs2 I2 Cs3 177.818(13) 10_557 13_766 ?
Cs2 I2 Cs3 80.185(12) 10_657 13_766 ?
Cs2 I2 Cs3 80.185(12) 10_557 13_666 ?
Cs2 I2 Cs3 177.818(13) 10_657 13_666 ?
Cs3 I2 Cs2 103.635(13) 13_766 6_664 ?
Cs3 I2 Cs2 103.635(13) 13_666 6_664 ?
Cs3 I2 Cs3 97.667(16) 13_666 13_766 ?
Sn1 I2 Cs2 158.80(2) . 6_664 ?
Sn1 I2 Cs2 90.249(14) . 10_657 ?
Sn1 I2 Cs2 90.249(14) . 10_557 ?
Sn1 I2 Cs3 90.139(14) . 13_766 ?
Sn1 I2 Cs3 90.139(14) . 13_666 ?
Cs1 I3 Cs2 162.98(3) 9_666 10_557 ?
Cs1 I3 Cs3 80.24(2) 9_666 13_666 ?
Cs2 I3 Cs3 82.74(2) 10_557 13_666 ?
Sn1 I3 Cs1 91.426(15) 1_455 9_666 ?
Sn1 I3 Cs1 91.427(15) . 9_666 ?
Sn1 I3 Cs2 88.833(15) 1_455 10_557 ?
Sn1 I3 Cs2 88.832(15) . 10_557 ?
Sn1 I3 Cs3 90.903(18) 1_455 13_666 ?
Sn1 I3 Cs3 90.904(18) . 13_666 ?
Sn1 I3 Sn1 176.85(3) 1_455 . ?
I2 Sn1 I1 90.136(17) . . ?
I2 Sn1 Br1 85.97(2) . . ?
I3 Sn1 I1 91.567(16) 1_655 . ?
I3 Sn1 I1 91.566(16) . . ?
I3 Sn1 I3 176.84(3) . 1_655 ?
Br1 Sn1 I1 176.11(2) . . ?
Br1 Sn1 I3 88.449(16) . 1_655 ?
Br1 Sn1 I3 88.450(16) . . ?
Br1 Sn1 Br2 88.449(16) . 1_655 ?
Br1 Sn1 Br2 88.450(16) . . ?
Br2 Sn1 I1 91.566(16) . . ?
Br2 Sn1 I1 91.567(16) 1_655 . ?
Br2 Sn1 Br2 176.84(3) . 1_655 ?
Br3 Sn1 I1 90.136(17) . . ?
Br3 Sn1 Br1 85.97(2) . . ?
Br4 Sn2 Br4 177.66(4) 1_655 . ?
Br5 Sn2 Br4 90.790(15) . . ?
Br5 Sn2 Br4 90.789(15) 10_557 1_655 ?
Br5 Sn2 Br4 90.789(15) . 1_655 ?
Br5 Sn2 Br4 90.790(15) 10_557 . ?
Br5 Sn2 Br5 95.12(3) . 10_557 ?
Cs1 Br1 Cs1 106.68(3) 9_666 9_766 ?
Cs1 Br1 Cs3 78.335(15) 9_666 13_666 ?
Cs1 Br1 Cs3 174.98(2) 9_666 13_766 ?
Cs1 Br1 Cs3 174.98(2) 9_766 13_666 ?
Cs1 Br1 Cs3 78.335(15) 9_766 13_766 ?
Cs3 Br1 Cs3 96.65(3) 13_766 13_666 ?
Sn1 Br1 Cs1 92.286(11) . 9_766 ?
Sn1 Br1 Cs1 92.286(11) 10_556 9_666 ?
Sn1 Br1 Cs1 92.286(11) . 9_666 ?
Sn1 Br1 Cs1 92.286(11) 10_556 9_766 ?
Sn1 Br1 Cs3 87.454(13) . 13_666 ?
Sn1 Br1 Cs3 87.454(13) 10_556 13_666 ?
Sn1 Br1 Cs3 87.454(13) 10_556 13_766 ?
Sn1 Br1 Cs3 87.454(13) . 13_766 ?
Sn1 Br1 Sn1 172.34(4) 10_556 . ?
Cs1 Br2 Cs2 162.98(3) 9_666 10_557 ?
Cs1 Br2 Cs3 80.24(2) 9_666 13_666 ?
Cs2 Br2 Cs3 82.74(2) 10_557 13_666 ?
Sn1 Br2 Cs1 91.427(15) . 9_666 ?
Sn1 Br2 Cs1 91.426(15) 1_455 9_666 ?
Sn1 Br2 Cs2 88.833(15) 1_455 10_557 ?
Sn1 Br2 Cs2 88.832(15) . 10_557 ?
Sn1 Br2 Cs3 90.904(18) . 13_666 ?
Sn1 Br2 Cs3 90.903(18) 1_455 13_666 ?
Sn1 Br2 Sn1 176.85(3) 1_455 . ?
Cs2 Br3 Cs2 101.960(18) 10_657 10_557 ?
Cs2 Br3 Cs3 177.818(13) 10_657 13_666 ?
Cs2 Br3 Cs3 177.818(13) 10_557 13_766 ?
Cs2 Br3 Cs3 80.185(12) 10_657 13_766 ?
Cs2 Br3 Cs3 80.185(12) 10_557 13_666 ?
Cs3 Br3 Cs3 97.667(16) 13_666 13_766 ?
Sn1 Br3 Cs2 90.249(14) . 10_657 ?
Sn1 Br3 Cs2 90.249(14) . 10_557 ?
Sn1 Br3 Cs3 90.139(14) . 13_666 ?
Sn1 Br3 Cs3 90.139(14) . 13_766 ?
Cs2 Br4 Cs1 95.819(18) 10_557 . ?
Cs2 Br4 Cs1 95.820(18) . . ?
Cs2 Br4 Cs2 168.36(4) . 10_557 ?
Sn2 Br4 Cs1 91.17(2) . . ?
Sn2 Br4 Cs1 91.17(2) 1_455 . ?
Sn2 Br4 Cs2 89.881(3) . 10_557 ?
Sn2 Br4 Cs2 89.881(3) 1_455 . ?
Sn2 Br4 Cs2 89.881(3) 1_455 10_557 ?
Sn2 Br4 Cs2 89.881(3) . . ?
Sn2 Br4 Sn2 177.66(4) . 1_455 ?
Cs2 Br5 Cs2 107.17(2) . 1_655 ?
Cs2 Br5 Cs2 85.965(15) . 13_667 ?
Cs2 Br5 Cs2 85.965(15) 1_655 13_667 ?
Cs3 Br5 Cs2 85.199(18) . 13_667 ?
Cs3 Br5 Cs2 125.555(11) . . ?
Cs3 Br5 Cs2 125.556(10) . 1_655 ?
Sn2 Br5 Cs2 176.05(2) . 13_667 ?
Sn2 Br5 Cs2 91.694(16) . . ?
Sn2 Br5 Cs2 91.694(16) . 1_655 ?
Sn2 Br5 Cs3 98.76(2) . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_publcif_info_cif.paper_type
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