
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 25/10/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       ?
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email               m-kanatzidis@northwestern.edu
_publ_contact_author_fax                 '847-491-5937'
_publ_contact_author_phone               '847-467-1541'

_publ_requested_journal                  ?
_publ_requested_category                 ?

_publ_contact_letter
; ?
;


#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

enable this reference if Diamond ver. 3 was used for visualization
Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

 enable this reference if Xshape wase used for crystal shape refinement
Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;


#=======================================================================
data_FA0.5MA0.5Pb0.5Sn0.5I3
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    'formamidinium methylamonium lead tin iodide'
_chemical_formula_moiety                 '(FA)0.5(MA)0.5(Pb)0.5(Sn)0.5(I)3'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C1 I3 N2.857 Pb0.48 Sn0.521'
_chemical_formula_weight                 594
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   cubic
_symmetry_space_group_name_H-M           'P m -3 m'
_symmetry_space_group_name_Hall          '-P 4;2;3'
_symmetry_Int_Tables_number              221

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -x,y,-z
 4   x,-y,-z
 5   z,x,y
 6   z,-x,-y
 7   -z,-x,y
 8   -z,x,-y
 9   y,z,x
 10  -y,z,-x
 11  y,-z,-x
 12  -y,-z,x
 13  y,x,-z
 14  -y,-x,-z
 15  y,-x,z
 16  -y,x,z
 17  x,z,-y
 18  -x,z,y
 19  -x,-z,-y
 20  x,-z,y
 21  z,y,-x
 22  z,-y,x
 23  -z,y,x
 24  -z,-y,-x
 25  -x,-y,-z
 26  x,y,-z
 27  x,-y,z
 28  -x,y,z
 29  -z,-x,-y
 30  -z,x,y
 31  z,x,-y
 32  z,-x,y
 33  -y,-z,-x
 34  y,-z,x
 35  -y,z,x
 36  y,z,-x
 37  -y,-x,z
 38  y,x,z
 39  -y,x,-z
 40  y,-x,-z
 41  -x,-z,y
 42  x,-z,-y
 43  x,z,y
 44  -x,z,-y
 45  -z,-y,x
 46  -z,y,-x
 47  z,-y,-x
 48  z,y,x

_cell_length_a                           6.29830(10)
_cell_length_b                           6.29830(10)
_cell_length_c                           6.29830(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             249.845(7)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    1

_cell_measurement_reflns_used            2819
_cell_measurement_theta_min               9.154  
_cell_measurement_theta_max              69.476
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.9482
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     250

_exptl_absorpt_coefficient_mu            18.633
_exptl_crystal_description                'black polyhedron'
_exptl_crystal_size_max                  0.021
_exptl_crystal_size_mid                  0.017
_exptl_crystal_size_min                  0.015
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details           'Scale APEX3'
_exptl_absorpt_correction_T_min          0.6209
_exptl_absorpt_correction_T_max          0.7469
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                    'sealed tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'microsource'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'MX optics'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker Kappa APEX CCD area detector'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean  	8
_diffrn_measurement_method                'ω and φ scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3482
_diffrn_reflns_theta_min                 4.58
_diffrn_reflns_theta_max                 35.13
_diffrn_reflns_theta_full                35.13
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.96
_diffrn_reflns_av_R_equivalents          0.0396
_diffrn_reflns_av_unetI/netI             0.0146
_diffrn_reflns_limit_h_min               -9
_diffrn_reflns_limit_h_max               10
_diffrn_reflns_limit_k_min               -9
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               9
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number          .
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     144
_reflns_number_gt                        144
_reflns_threshold_expression             'I>2σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0193
_refine_ls_wR_factor_gt                  0.0696
_refine_ls_R_factor_all                  0.0193
_refine_ls_wR_factor_ref                 0.0696
_refine_ls_goodness_of_fit_ref           2.72
_refine_ls_goodness_of_fit_gt            2.72
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 144
_refine_ls_number_parameters             6
_refine_ls_number_restraints             0
_refine_ls_number_constraints            2
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0487
_refine_ls_shift/su_mean                 0.0230
_refine_diff_density_max                 0.78
_refine_diff_density_min                 -0.50
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C    0.0033  0.0016
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 I   -0.4742  1.8119
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 N    0.0061  0.0033
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Pb  -3.3944 10.1111
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sn  -0.6537  1.4246
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection        'APEX2 V2017.3 (Bruker, 2017)'
_computing_cell_refinement        'SAINT V8.34A (Bruker, 2017)'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Pb1 Pb 0.5 0.5 0.5 Uani 0.03348(14) 1 0.4799 d . . .
  Sn1' Sn 0.5 0.5 0.5 Uani 0.03348(14) 1 0.5209 d . . .
  I1 I 0.5 0.5 0 Uani 0.0835(3) 3 1 d . . .
  C1 C 0 0 0 Uiso 0.40(9) 1 1 d . . .
  N1 N 0 0 -0.16(3) Uiso 0.40(9) 6 0.4761 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Pb1 Sn1' . . 0 ?
  Pb1 I1 . . 3.14915(10) ?
  Pb1 I1 . 1_556 3.14915(10) ?
  Pb1 I1 . 5_555 3.14915(10) ?
  Pb1 I1 . 5_655 3.14915(10) ?
  Pb1 I1 . 9_555 3.14915(10) ?
  Pb1 I1 . 9_565 3.14915(10) ?
  Sn1' I1 . . 3.14915(10) ?
  Sn1' I1 . 1_556 3.14915(10) ?
  Sn1' I1 . 5_555 3.14915(10) ?
  Sn1' I1 . 5_655 3.14915(10) ?
  Sn1' I1 . 9_555 3.14915(10) ?
  Sn1' I1 . 9_565 3.14915(10) ?
  I1 N1 . 5_655 3.80(11) ?
  I1 N1 . 5_665 3.80(11) ?
  I1 N1 . 7_555 3.80(11) ?
  I1 N1 . 7_565 3.80(11) ?
  I1 N1 . 9_565 3.80(11) ?
  I1 N1 . 9_665 3.80(11) ?
  I1 N1 . 11_555 3.80(11) ?
  I1 N1 . 11_655 3.80(11) ?
  C1 N1 . . 1.02(19) ?
  C1 N1 . 3_555 1.02(19) ?
  C1 N1 . 5_555 1.02(19) ?
  C1 N1 . 7_555 1.02(19) ?
  C1 N1 . 9_555 1.02(19) ?
  C1 N1 . 11_555 1.02(19) ?
  N1 N1 . 5_555 1.44(19) ?
  N1 N1 . 7_555 1.44(19) ?
  N1 N1 . 9_555 1.44(19) ?
  N1 N1 . 11_555 1.44(19) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Sn1' Pb1 I1 . . . 0 ?
  Sn1' Pb1 I1 . . 1_556 0 ?
  Sn1' Pb1 I1 . . 5_555 0 ?
  Sn1' Pb1 I1 . . 5_655 0 ?
  Sn1' Pb1 I1 . . 9_555 0 ?
  Sn1' Pb1 I1 . . 9_565 0 ?
  I1 Pb1 I1 . . 1_556 180.0(5) ?
  I1 Pb1 I1 . . 5_555 90 ?
  I1 Pb1 I1 . . 5_655 90 ?
  I1 Pb1 I1 . . 9_555 90 ?
  I1 Pb1 I1 . . 9_565 90 ?
  I1 Pb1 I1 1_556 . 5_555 90 ?
  I1 Pb1 I1 1_556 . 5_655 90 ?
  I1 Pb1 I1 1_556 . 9_555 90 ?
  I1 Pb1 I1 1_556 . 9_565 90 ?
  I1 Pb1 I1 5_555 . 5_655 180.0(5) ?
  I1 Pb1 I1 5_555 . 9_555 90 ?
  I1 Pb1 I1 5_555 . 9_565 90 ?
  I1 Pb1 I1 5_655 . 9_555 90 ?
  I1 Pb1 I1 5_655 . 9_565 90 ?
  I1 Pb1 I1 9_555 . 9_565 180.0(5) ?
  Pb1 Sn1' I1 . . . 0 ?
  Pb1 Sn1' I1 . . 1_556 0 ?
  Pb1 Sn1' I1 . . 5_555 0 ?
  Pb1 Sn1' I1 . . 5_655 0 ?
  Pb1 Sn1' I1 . . 9_555 0 ?
  Pb1 Sn1' I1 . . 9_565 0 ?
  I1 Sn1' I1 . . 1_556 180.0(5) ?
  I1 Sn1' I1 . . 5_555 90 ?
  I1 Sn1' I1 . . 5_655 90 ?
  I1 Sn1' I1 . . 9_555 90 ?
  I1 Sn1' I1 . . 9_565 90 ?
  I1 Sn1' I1 1_556 . 5_555 90 ?
  I1 Sn1' I1 1_556 . 5_655 90 ?
  I1 Sn1' I1 1_556 . 9_555 90 ?
  I1 Sn1' I1 1_556 . 9_565 90 ?
  I1 Sn1' I1 5_555 . 5_655 180.0(5) ?
  I1 Sn1' I1 5_555 . 9_555 90 ?
  I1 Sn1' I1 5_555 . 9_565 90 ?
  I1 Sn1' I1 5_655 . 9_555 90 ?
  I1 Sn1' I1 5_655 . 9_565 90 ?
  I1 Sn1' I1 9_555 . 9_565 180.0(5) ?
  Pb1 I1 Pb1 1_554 . . 180.0(5) ?
  Pb1 I1 Sn1' 1_554 . 1_554 0.0(5) ?
  Pb1 I1 Sn1' 1_554 . . 180.0(5) ?
  Pb1 I1 N1 1_554 . 5_655 90 ?
  Pb1 I1 N1 1_554 . 5_665 90 ?
  Pb1 I1 N1 1_554 . 7_555 90 ?
  Pb1 I1 N1 1_554 . 7_565 90 ?
  Pb1 I1 N1 1_554 . 9_565 90 ?
  Pb1 I1 N1 1_554 . 9_665 90 ?
  Pb1 I1 N1 1_554 . 11_555 90 ?
  Pb1 I1 N1 1_554 . 11_655 90 ?
  Pb1 I1 Sn1' . . 1_554 180.0(5) ?
  Pb1 I1 Sn1' . . . 0.0(5) ?
  Pb1 I1 N1 . . 5_655 90 ?
  Pb1 I1 N1 . . 5_665 90 ?
  Pb1 I1 N1 . . 7_555 90 ?
  Pb1 I1 N1 . . 7_565 90 ?
  Pb1 I1 N1 . . 9_565 90 ?
  Pb1 I1 N1 . . 9_665 90 ?
  Pb1 I1 N1 . . 11_555 90 ?
  Pb1 I1 N1 . . 11_655 90 ?
  Sn1' I1 Sn1' 1_554 . . 180.0(5) ?
  Sn1' I1 N1 1_554 . 5_655 90 ?
  Sn1' I1 N1 1_554 . 5_665 90 ?
  Sn1' I1 N1 1_554 . 7_555 90 ?
  Sn1' I1 N1 1_554 . 7_565 90 ?
  Sn1' I1 N1 1_554 . 9_565 90 ?
  Sn1' I1 N1 1_554 . 9_665 90 ?
  Sn1' I1 N1 1_554 . 11_555 90 ?
  Sn1' I1 N1 1_554 . 11_655 90 ?
  Sn1' I1 N1 . . 5_655 90 ?
  Sn1' I1 N1 . . 5_665 90 ?
  Sn1' I1 N1 . . 7_555 90 ?
  Sn1' I1 N1 . . 7_565 90 ?
  Sn1' I1 N1 . . 9_565 90 ?
  Sn1' I1 N1 . . 9_665 90 ?
  Sn1' I1 N1 . . 11_555 90 ?
  Sn1' I1 N1 . . 11_655 90 ?
  N1 I1 N1 5_655 . 5_665 112(3) ?
  N1 I1 N1 5_655 . 7_555 68(3) ?
  N1 I1 N1 5_655 . 7_565 180.0(5) ?
  N1 I1 N1 5_655 . 9_565 158(3) ?
  N1 I1 N1 5_655 . 9_665 90(3) ?
  N1 I1 N1 5_655 . 11_555 90(3) ?
  N1 I1 N1 5_655 . 11_655 22(3) ?
  N1 I1 N1 5_665 . 7_555 180.0(5) ?
  N1 I1 N1 5_665 . 7_565 68(3) ?
  N1 I1 N1 5_665 . 9_565 90(3) ?
  N1 I1 N1 5_665 . 9_665 22(3) ?
  N1 I1 N1 5_665 . 11_555 158(3) ?
  N1 I1 N1 5_665 . 11_655 90(3) ?
  N1 I1 N1 7_555 . 7_565 112(3) ?
  N1 I1 N1 7_555 . 9_565 90(3) ?
  N1 I1 N1 7_555 . 9_665 158(3) ?
  N1 I1 N1 7_555 . 11_555 22(3) ?
  N1 I1 N1 7_555 . 11_655 90(3) ?
  N1 I1 N1 7_565 . 9_565 22(3) ?
  N1 I1 N1 7_565 . 9_665 90(3) ?
  N1 I1 N1 7_565 . 11_555 90(3) ?
  N1 I1 N1 7_565 . 11_655 158(3) ?
  N1 I1 N1 9_565 . 9_665 112(3) ?
  N1 I1 N1 9_565 . 11_555 68(3) ?
  N1 I1 N1 9_565 . 11_655 180.0(5) ?
  N1 I1 N1 9_665 . 11_555 180.0(5) ?
  N1 I1 N1 9_665 . 11_655 68(3) ?
  N1 I1 N1 11_555 . 11_655 112(3) ?
  N1 C1 N1 . . 3_555 180.0(5) ?
  N1 C1 N1 . . 5_555 90 ?
  N1 C1 N1 . . 7_555 90 ?
  N1 C1 N1 . . 9_555 90 ?
  N1 C1 N1 . . 11_555 90 ?
  N1 C1 N1 3_555 . 5_555 90 ?
  N1 C1 N1 3_555 . 7_555 90 ?
  N1 C1 N1 3_555 . 9_555 90 ?
  N1 C1 N1 3_555 . 11_555 90 ?
  N1 C1 N1 5_555 . 7_555 180.0(5) ?
  N1 C1 N1 5_555 . 9_555 90 ?
  N1 C1 N1 5_555 . 11_555 90 ?
  N1 C1 N1 7_555 . 9_555 90 ?
  N1 C1 N1 7_555 . 11_555 90 ?
  N1 C1 N1 9_555 . 11_555 180.0(5) ?
  I1 N1 I1 5_544 . 5_554 112(5) ?
  I1 N1 I1 5_544 . 9_454 72(2) ?
  I1 N1 I1 5_544 . 9_554 72(2) ?
  I1 N1 C1 5_544 . . 124(2) ?
  I1 N1 N1 5_544 . 5_555 113(2) ?
  I1 N1 N1 5_544 . 7_555 113(2) ?
  I1 N1 N1 5_544 . 9_555 79(6) ?
  I1 N1 N1 5_544 . 11_555 169(10) ?
  I1 N1 I1 5_554 . 9_454 72(2) ?
  I1 N1 I1 5_554 . 9_554 72(2) ?
  I1 N1 C1 5_554 . . 124(2) ?
  I1 N1 N1 5_554 . 5_555 113(2) ?
  I1 N1 N1 5_554 . 7_555 113(2) ?
  I1 N1 N1 5_554 . 9_555 169(10) ?
  I1 N1 N1 5_554 . 11_555 79(6) ?
  I1 N1 I1 9_454 . 9_554 112(5) ?
  I1 N1 C1 9_454 . . 124(2) ?
  I1 N1 N1 9_454 . 5_555 79(6) ?
  I1 N1 N1 9_454 . 7_555 169(10) ?
  I1 N1 N1 9_454 . 9_555 113(2) ?
  I1 N1 N1 9_454 . 11_555 113(2) ?
  I1 N1 C1 9_554 . . 124(2) ?
  I1 N1 N1 9_554 . 5_555 169(10) ?
  I1 N1 N1 9_554 . 7_555 79(6) ?
  I1 N1 N1 9_554 . 9_555 113(2) ?
  I1 N1 N1 9_554 . 11_555 113(2) ?
  C1 N1 N1 . . 5_555 45(8) ?
  C1 N1 N1 . . 7_555 45(8) ?
  C1 N1 N1 . . 9_555 45(8) ?
  C1 N1 N1 . . 11_555 45(8) ?
  N1 N1 N1 5_555 . 7_555 90(13) ?
  N1 N1 N1 5_555 . 9_555 60(8) ?
  N1 N1 N1 5_555 . 11_555 60(8) ?
  N1 N1 N1 7_555 . 9_555 60(8) ?
  N1 N1 N1 7_555 . 11_555 60(8) ?
  N1 N1 N1 9_555 . 11_555 90(13) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



