# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bino1_1_corr
_database_code_depnum_ccdc_archive 'CCDC 1941005'
loop_
_audit_author_name
_audit_author_address
'Justyna Kalinowska-Tluscik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_date             2019-07-16T15:56:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C5 H5 Bi I3 N O'
_chemical_formula_weight         684.78

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6306(7)
_cell_length_b                   8.6042(9)
_cell_length_c                   9.2988(9)
_cell_angle_alpha                80.893(8)
_cell_angle_beta                 86.043(8)
_cell_angle_gamma                80.695(8)
_cell_volume                     594.30(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1201
_cell_measurement_theta_min      3.0346
_cell_measurement_theta_max      28.4482

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    3.827
_exptl_crystal_F_000             584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -11 -8 0.0159
-8 4 5 0.0801
0 34 -27 0.001
1 -16 3 0.0299
0 1 5 0.0124
5 0 1 0.1216


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    22.582
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.644
_shelx_estimated_absorpt_T_min   0.093
_shelx_estimated_absorpt_T_max   0.211

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0191015
_diffrn_orient_matrix_ub_12      0.0739556
_diffrn_orient_matrix_ub_13      0.0267449
_diffrn_orient_matrix_ub_21      0.0006884
_diffrn_orient_matrix_ub_22      -0.0407739
_diffrn_orient_matrix_ub_23      0.0725425
_diffrn_orient_matrix_ub_31      0.0923303
_diffrn_orient_matrix_ub_32      0.0023985
_diffrn_orient_matrix_ub_33      0.0014739
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_number            4361
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_reflns_Friedel_coverage         0
_reflns_number_total             2659
_reflns_number_gt                1891
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2659
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.559
_refine_diff_density_min         -3.772
_refine_diff_density_rms         0.549

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Bi1 Bi 0.76123(9) 0.90721(8) 0.11060(8) 0.0183(2) Uani 1 1 d . . . . .
I1 I 0.47070(16) 0.74400(14) 0.03406(14) 0.0216(3) Uani 1 1 d . . . . .
I2 I 1.02432(16) 1.12720(15) 0.19050(14) 0.0214(3) Uani 1 1 d . . . . .
I3 I 0.96215(16) 0.62095(15) 0.25639(15) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.6036(16) 0.9573(15) 0.3232(14) 0.0245(17) Uani 1 1 d . . . . .
N2 N 0.551(2) 0.8422(19) 0.4239(17) 0.0245(17) Uani 1 1 d . . . . .
C3 C 0.661(3) 0.777(2) 0.533(2) 0.0245(17) Uani 1 1 d . . . . .
H3 H 0.776418 0.804707 0.533862 0.029 Uiso 1 1 calc R U . . .
C7 C 0.385(2) 0.808(2) 0.421(2) 0.0245(17) Uani 1 1 d . . . . .
H7 H 0.308799 0.857196 0.344104 0.029 Uiso 1 1 calc R U . . .
C6 C 0.328(3) 0.697(2) 0.532(2) 0.026(5) Uani 1 1 d . . . . .
H6 H 0.213621 0.668493 0.530421 0.031 Uiso 1 1 calc R U . . .
C5 C 0.432(2) 0.631(2) 0.643(2) 0.0245(17) Uani 1 1 d . . . . .
H5 H 0.391273 0.556368 0.71955 0.029 Uiso 1 1 calc R U . . .
C4 C 0.600(2) 0.673(2) 0.641(2) 0.0245(17) Uani 1 1 d . . . . .
H4 H 0.675359 0.626715 0.718915 0.029 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Bi1 O1 2.305(13) . ?
Bi1 I3 2.8747(14) . ?
Bi1 I1 2.9891(14) . ?
Bi1 I2 3.1694(15) . ?
Bi1 I2 3.1746(15) 2_775 ?
Bi1 I1 3.3587(14) 2_675 ?
O1 N2 1.343(19) . ?
N2 C7 1.35(2) . ?
N2 C3 1.35(2) . ?
C3 C4 1.34(3) . ?
C3 H3 0.95 . ?
C7 C6 1.39(2) . ?
C7 H7 0.95 . ?
C6 C5 1.33(2) . ?
C6 H6 0.95 . ?
C5 C4 1.39(2) . ?
C5 H5 0.95 . ?
C4 H4 0.95 . ?

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
O1 Bi1 I3 91.9(3) . . ?
O1 Bi1 I1 89.7(3) . . ?
I3 Bi1 I1 94.52(4) . . ?
O1 Bi1 I2 86.1(3) . . ?
I3 Bi1 I2 93.30(4) . . ?
I1 Bi1 I2 171.23(4) . . ?
O1 Bi1 I2 174.7(3) . 2_775 ?
I3 Bi1 I2 92.50(4) . 2_775 ?
I1 Bi1 I2 92.91(4) . 2_775 ?
I2 Bi1 I2 90.73(4) . 2_775 ?
O1 Bi1 I1 84.3(3) . 2_675 ?
I3 Bi1 I1 175.07(4) . 2_675 ?
I1 Bi1 I1 88.60(4) . 2_675 ?
I2 Bi1 I1 83.35(3) . 2_675 ?
I2 Bi1 I1 91.16(4) 2_775 2_675 ?
Bi1 I1 Bi1 91.40(4) . 2_675 ?
Bi1 I2 Bi1 89.27(4) . 2_775 ?
N2 O1 Bi1 123.2(11) . . ?
O1 N2 C7 118.9(15) . . ?
O1 N2 C3 118.0(16) . . ?
C7 N2 C3 122.8(17) . . ?
C4 C3 N2 117.7(19) . . ?
C4 C3 H3 121.2 . . ?
N2 C3 H3 121.2 . . ?
N2 C7 C6 117.8(18) . . ?
N2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C5 C6 C7 121.6(19) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C5 C4 117.8(19) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C3 C4 C5 122.3(19) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 O1 N2 C7 -95.4(17) . . . . ?
Bi1 O1 N2 C3 91.3(18) . . . . ?
O1 N2 C3 C4 173.9(17) . . . . ?
C7 N2 C3 C4 1(3) . . . . ?
O1 N2 C7 C6 -175.0(17) . . . . ?
C3 N2 C7 C6 -2(3) . . . . ?
N2 C7 C6 C5 2(3) . . . . ?
C7 C6 C5 C4 -1(3) . . . . ?
N2 C3 C4 C5 0(3) . . . . ?
C6 C5 C4 C3 0(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_bipo1_corr
_database_code_depnum_ccdc_archive 'CCDC 1941007'
loop_
_audit_author_name
_audit_author_address
'Justyna Kalinowska-Tluscik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_date             2019-04-10T23:29:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C36 H30 Bi I3 O2 P2'
_chemical_formula_weight         1146.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7693(3)
_cell_length_b                   11.70660(10)
_cell_length_c                   30.5274(7)
_cell_angle_alpha                90
_cell_angle_beta                 127.090(3)
_cell_angle_gamma                90
_cell_volume                     3640.17(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    24094
_cell_measurement_theta_min      3.181
_cell_measurement_theta_max      28.559

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_F_000             2136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 13 21 0.1253
3 -12 -26 0.121
2 -15 -14 0.1256
-1 16 12 0.1257
1 -14 18 0.112
-1 14 -18 0.1172
-1 10 -26 0.1343
-15 0 4 0.2869
1 -1 33 0.1623
-11 -7 -8 0.2367
12 7 5 0.2565
-7 -14 -4 0.1852
1 13 18 0.1248
1 16 9 0.1261
-1 -14 20 0.1115
1 14 -20 0.1173
0 -10 27 0.13
1 10 -28 0.138
-16 -5 36 0.2595
1 1 32 0.1641
-1 -1 -33 0.1501
-16 -3 36 0.2649
0 -12 -24 0.1003
17 4 -34 0.2517
-1 12 25 0.1231
-17 1 33 0.2694
0 17 -1 0.1249
-2 -16 3 0.116
-18 -1 32 0.267
0 -16 4 0.1178
-1 16 -1 0.1297
-16 -3 38 0.2687
1 9 27 0.1492
-1 -10 -26 0.1198


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.506
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  0.295
_shelx_estimated_absorpt_T_min   0.212
_shelx_estimated_absorpt_T_max   0.315

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0363097
_diffrn_orient_matrix_ub_12      -0.0515641
_diffrn_orient_matrix_ub_13      0.0104155
_diffrn_orient_matrix_ub_21      0.042419
_diffrn_orient_matrix_ub_22      0.025175
_diffrn_orient_matrix_ub_23      0.0264032
_diffrn_orient_matrix_ub_31      -0.0416426
_diffrn_orient_matrix_ub_32      -0.0193756
_diffrn_orient_matrix_ub_33      0.0065785
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_number            48661
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         28.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_reflns_Friedel_coverage         0
_reflns_number_total             8712
_reflns_number_gt                7550
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+1.1617P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8712
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.196
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.265

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Bi1 Bi 0.06576(2) 0.01573(2) 0.08645(2) 0.01693(8) Uani 1 1 d . . . . .
I1 I -0.12787(4) 0.15917(3) -0.03049(2) 0.02214(10) Uani 1 1 d . . . . .
I2 I 0.24948(3) -0.08101(4) 0.19555(2) 0.02278(10) Uani 1 1 d . . . . .
I3 I -0.15962(4) -0.11675(4) 0.06300(2) 0.02531(11) Uani 1 1 d . . . . .
P2 P -0.02504(14) 0.26987(13) 0.13951(6) 0.0182(3) Uani 1 1 d . . . . .
P1 P 0.36545(14) 0.20617(14) 0.13330(6) 0.0193(3) Uani 1 1 d . . . . .
O1 O 0.2368(4) 0.1429(4) 0.09913(16) 0.0256(9) Uani 1 1 d . . . . .
C25 C 0.0297(6) 0.2500(5) 0.2089(2) 0.0213(12) Uani 1 1 d . . . . .
C31 C -0.1994(6) 0.2898(6) 0.0966(2) 0.0214(12) Uani 1 1 d . . . . .
C27 C 0.0208(6) 0.2910(6) 0.2842(3) 0.0301(15) Uani 1 1 d . . . . .
H27 H -0.014858 0.332566 0.29912 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4280(7) 0.5266(6) 0.0984(3) 0.0269(14) Uani 1 1 d . . . . .
H9 H 0.487704 0.5882 0.117012 0.032 Uiso 1 1 calc R U . . .
O2 O 0.0135(4) 0.1690(4) 0.12151(16) 0.0239(9) Uani 1 1 d . . . . .
C1 C 0.4941(5) 0.1255(5) 0.1394(2) 0.0194(12) Uani 1 1 d . . . . .
C22 C 0.1343(5) 0.6054(6) 0.1248(2) 0.0240(13) Uani 1 1 d . . . . .
H22 H 0.163607 0.67605 0.120408 0.029 Uiso 1 1 calc R U . . .
C32 C -0.2556(6) 0.3965(6) 0.0909(2) 0.0261(14) Uani 1 1 d . . . . .
H32 H -0.200686 0.461296 0.108787 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3272(7) 0.5330(6) 0.0421(3) 0.0315(15) Uani 1 1 d . . . . .
H10 H 0.318775 0.599492 0.022292 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6845(7) -0.0028(6) 0.1447(3) 0.0356(17) Uani 1 1 d . . . . .
H4 H 0.749396 -0.046432 0.146276 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0806(6) 0.4886(6) 0.1737(3) 0.0266(14) Uani 1 1 d . . . . .
H20 H 0.074713 0.478596 0.203028 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0268(6) 0.3095(6) 0.2298(2) 0.0234(13) Uani 1 1 d . . . . .
H26 H -0.096564 0.361799 0.207231 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1286(6) 0.1719(6) 0.2412(2) 0.0274(14) Uani 1 1 d . . . . .
H30 H 0.165908 0.130907 0.22679 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4397(6) 0.4285(6) 0.1267(2) 0.0260(14) Uani 1 1 d . . . . .
H8 H 0.508519 0.422899 0.164999 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0436(5) 0.4012(5) 0.1365(2) 0.0214(12) Uani 1 1 d . . . . .
C21 C 0.1266(6) 0.5916(6) 0.1680(3) 0.0288(14) Uani 1 1 d . . . . .
H21 H 0.152507 0.651823 0.193537 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3521(5) 0.3388(5) 0.0998(2) 0.0213(12) Uani 1 1 d . . . . .
C3 C 0.5533(7) -0.0326(6) 0.1085(3) 0.0338(16) Uani 1 1 d . . . . .
H3 H 0.528547 -0.097726 0.085591 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6261(6) 0.1567(6) 0.1762(3) 0.0270(14) Uani 1 1 d . . . . .
H6 H 0.651235 0.221685 0.199236 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4576(7) 0.0319(6) 0.1052(3) 0.0296(14) Uani 1 1 d . . . . .
H2 H 0.367622 0.011976 0.079682 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2394(6) 0.4438(7) 0.0147(3) 0.0321(15) Uani 1 1 d . . . . .
H11 H 0.171682 0.448985 -0.023731 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7206(7) 0.0904(7) 0.1786(3) 0.0350(16) Uani 1 1 d . . . . .
H5 H 0.810788 0.109884 0.203907 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3712(5) 0.3341(5) 0.2113(2) 0.0186(12) Uani 1 1 d . . . . .
H14 H 0.318078 0.388031 0.182851 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2502(6) 0.3469(6) 0.0433(2) 0.0241(13) Uani 1 1 d . . . . .
H12 H 0.188947 0.286255 0.024746 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1001(6) 0.5180(5) 0.0882(3) 0.0232(13) Uani 1 1 d . . . . .
H23 H 0.107579 0.527698 0.059329 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4193(5) 0.2389(5) 0.2014(2) 0.0201(12) Uani 1 1 d . . . . .
C24 C 0.0543(5) 0.4151(5) 0.0938(2) 0.0200(12) Uani 1 1 d . . . . .
H24 H 0.030308 0.354428 0.068721 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4977(6) 0.1611(5) 0.2437(2) 0.0243(13) Uani 1 1 d . . . . .
H18 H 0.530304 0.095483 0.237178 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4007(6) 0.3507(6) 0.2631(3) 0.0264(14) Uani 1 1 d . . . . .
H15 H 0.366076 0.414811 0.269501 0.032 Uiso 1 1 calc R U . . .
C36 C -0.2816(6) 0.1976(6) 0.0683(2) 0.0299(15) Uani 1 1 d . . . . .
H36 H -0.244931 0.125033 0.070928 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1198(7) 0.2122(6) 0.3163(3) 0.0300(15) Uani 1 1 d . . . . .
H28 H 0.150809 0.198466 0.352951 0.036 Uiso 1 1 calc R U . . .
C33 C -0.3915(6) 0.4087(6) 0.0592(3) 0.0337(16) Uani 1 1 d . . . . .
H33 H -0.428629 0.481129 0.056311 0.04 Uiso 1 1 calc R U . . .
C29 C 0.1734(7) 0.1538(6) 0.2950(3) 0.0348(16) Uani 1 1 d . . . . .
H29 H 0.241814 0.10024 0.317358 0.042 Uiso 1 1 calc R U . . .
C35 C -0.4176(6) 0.2099(7) 0.0362(3) 0.0373(17) Uani 1 1 d . . . . .
H35 H -0.473157 0.146082 0.017112 0.045 Uiso 1 1 calc R U . . .
C34 C -0.4717(6) 0.3162(7) 0.0321(3) 0.0361(17) Uani 1 1 d . . . . .
H34 H -0.564334 0.324752 0.010604 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5288(6) 0.1785(6) 0.2953(2) 0.0247(13) Uani 1 1 d . . . . .
H17 H 0.582942 0.125157 0.323917 0.03 Uiso 1 1 calc R U . . .
C16 C 0.4811(6) 0.2729(6) 0.3051(2) 0.0262(14) Uani 1 1 d . . . . .
H16 H 0.503161 0.284962 0.340565 0.031 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Bi1 O2 2.382(4) . ?
Bi1 O1 2.473(4) . ?
Bi1 I2 2.9077(4) . ?
Bi1 I3 2.9522(4) . ?
Bi1 I1 3.0617(4) 3 ?
Bi1 I1 3.3214(4) . ?
P2 O2 1.505(4) . ?
P2 C31 1.792(6) . ?
P2 C19 1.799(6) . ?
P2 C25 1.803(6) . ?
P1 O1 1.506(4) . ?
P1 C13 1.793(6) . ?
P1 C1 1.804(6) . ?
P1 C7 1.810(6) . ?
C25 C30 1.378(8) . ?
C25 C26 1.401(8) . ?
C31 C36 1.385(9) . ?
C31 C32 1.399(9) . ?
C27 C28 1.384(9) . ?
C27 C26 1.399(8) . ?
C27 H27 0.95 . ?
C9 C8 1.391(9) . ?
C9 C10 1.396(9) . ?
C9 H9 0.95 . ?
C1 C2 1.386(9) . ?
C1 C6 1.398(8) . ?
C22 C23 1.377(9) . ?
C22 C21 1.391(8) . ?
C22 H22 0.95 . ?
C32 C33 1.393(8) . ?
C32 H32 0.95 . ?
C10 C11 1.384(10) . ?
C10 H10 0.95 . ?
C4 C5 1.377(10) . ?
C4 C3 1.385(10) . ?
C4 H4 0.95 . ?
C20 C19 1.382(9) . ?
C20 C21 1.397(9) . ?
C20 H20 0.95 . ?
C26 H26 0.95 . ?
C30 C29 1.393(9) . ?
C30 H30 0.95 . ?
C8 C7 1.386(9) . ?
C8 H8 0.95 . ?
C19 C24 1.398(7) . ?
C21 H21 0.95 . ?
C7 C12 1.403(8) . ?
C3 C2 1.388(9) . ?
C3 H3 0.95 . ?
C6 C5 1.399(9) . ?
C6 H6 0.95 . ?
C2 H2 0.95 . ?
C11 C12 1.388(9) . ?
C11 H11 0.95 . ?
C5 H5 0.95 . ?
C14 C13 1.392(8) . ?
C14 C15 1.399(8) . ?
C14 H14 0.95 . ?
C12 H12 0.95 . ?
C23 C24 1.394(9) . ?
C23 H23 0.95 . ?
C13 C18 1.393(8) . ?
C24 H24 0.95 . ?
C18 C17 1.388(8) . ?
C18 H18 0.95 . ?
C15 C16 1.394(9) . ?
C15 H15 0.95 . ?
C36 C35 1.394(8) . ?
C36 H36 0.95 . ?
C28 C29 1.375(9) . ?
C28 H28 0.95 . ?
C33 C34 1.372(10) . ?
C33 H33 0.95 . ?
C29 H29 0.95 . ?
C35 C34 1.392(11) . ?
C35 H35 0.95 . ?
C34 H34 0.95 . ?
C17 C16 1.379(9) . ?
C17 H17 0.95 . ?
C16 H16 0.95 . ?

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
O2 Bi1 O1 86.37(14) . . ?
O2 Bi1 I2 91.71(10) . . ?
O1 Bi1 I2 91.66(10) . . ?
O2 Bi1 I3 90.47(10) . . ?
O1 Bi1 I3 173.67(10) . . ?
I2 Bi1 I3 93.915(13) . . ?
O2 Bi1 I1 172.61(10) . 3 ?
O1 Bi1 I1 89.33(10) . 3 ?
I2 Bi1 I1 94.422(12) . 3 ?
I3 Bi1 I1 93.214(12) . 3 ?
O2 Bi1 I1 82.73(10) . . ?
O1 Bi1 I1 83.02(10) . . ?
I2 Bi1 I1 172.516(13) . . ?
I3 Bi1 I1 91.146(12) . . ?
I1 Bi1 I1 90.791(11) 3 . ?
Bi1 I1 Bi1 89.211(11) 3 . ?
O2 P2 C31 111.7(3) . . ?
O2 P2 C19 112.1(2) . . ?
C31 P2 C19 106.3(3) . . ?
O2 P2 C25 110.4(3) . . ?
C31 P2 C25 107.8(3) . . ?
C19 P2 C25 108.3(3) . . ?
O1 P1 C13 113.8(2) . . ?
O1 P1 C1 111.0(3) . . ?
C13 P1 C1 107.7(3) . . ?
O1 P1 C7 109.8(3) . . ?
C13 P1 C7 108.1(3) . . ?
C1 P1 C7 106.1(3) . . ?
P1 O1 Bi1 153.6(2) . . ?
C30 C25 C26 120.4(5) . . ?
C30 C25 P2 117.6(4) . . ?
C26 C25 P2 121.9(5) . . ?
C36 C31 C32 118.6(6) . . ?
C36 C31 P2 119.7(5) . . ?
C32 C31 P2 121.7(5) . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
P2 O2 Bi1 175.7(3) . . ?
C2 C1 C6 120.5(6) . . ?
C2 C1 P1 117.7(5) . . ?
C6 C1 P1 121.8(5) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C30 C29 119.4(6) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C20 C19 C24 120.2(6) . . ?
C20 C19 P2 121.7(4) . . ?
C24 C19 P2 118.0(5) . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C8 C7 C12 119.8(6) . . ?
C8 C7 P1 123.1(5) . . ?
C12 C7 P1 117.0(5) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C11 C12 C7 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C14 C13 C18 119.1(5) . . ?
C14 C13 P1 120.8(4) . . ?
C18 C13 P1 119.6(5) . . ?
C23 C24 C19 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C31 C36 C35 120.8(7) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C34 C35 C36 119.7(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 O1 Bi1 -25.7(7) . . . . ?
C1 P1 O1 Bi1 95.9(6) . . . . ?
C7 P1 O1 Bi1 -147.1(6) . . . . ?
O2 P2 C25 C30 19.8(6) . . . . ?
C31 P2 C25 C30 142.1(5) . . . . ?
C19 P2 C25 C30 -103.2(5) . . . . ?
O2 P2 C25 C26 -159.0(5) . . . . ?
C31 P2 C25 C26 -36.7(6) . . . . ?
C19 P2 C25 C26 78.0(5) . . . . ?
O2 P2 C31 C36 25.2(5) . . . . ?
C19 P2 C31 C36 147.7(5) . . . . ?
C25 P2 C31 C36 -96.3(5) . . . . ?
O2 P2 C31 C32 -155.2(4) . . . . ?
C19 P2 C31 C32 -32.6(5) . . . . ?
C25 P2 C31 C32 83.4(5) . . . . ?
O1 P1 C1 C2 12.2(6) . . . . ?
C13 P1 C1 C2 137.4(5) . . . . ?
C7 P1 C1 C2 -107.0(5) . . . . ?
O1 P1 C1 C6 -169.2(5) . . . . ?
C13 P1 C1 C6 -44.1(5) . . . . ?
C7 P1 C1 C6 71.5(5) . . . . ?
C36 C31 C32 C33 2.5(8) . . . . ?
P2 C31 C32 C33 -177.1(4) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C28 C27 C26 C25 -1.9(9) . . . . ?
C30 C25 C26 C27 1.7(9) . . . . ?
P2 C25 C26 C27 -179.5(5) . . . . ?
C26 C25 C30 C29 -0.9(10) . . . . ?
P2 C25 C30 C29 -179.7(5) . . . . ?
C10 C9 C8 C7 -0.6(9) . . . . ?
C21 C20 C19 C24 1.1(9) . . . . ?
C21 C20 C19 P2 -176.4(5) . . . . ?
O2 P2 C19 C20 -146.6(5) . . . . ?
C31 P2 C19 C20 91.1(5) . . . . ?
C25 P2 C19 C20 -24.6(6) . . . . ?
O2 P2 C19 C24 35.9(5) . . . . ?
C31 P2 C19 C24 -86.5(5) . . . . ?
C25 P2 C19 C24 157.9(4) . . . . ?
C23 C22 C21 C20 -1.5(10) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C9 C8 C7 C12 -0.1(9) . . . . ?
C9 C8 C7 P1 177.2(4) . . . . ?
O1 P1 C7 C8 162.5(5) . . . . ?
C13 P1 C7 C8 37.8(5) . . . . ?
C1 P1 C7 C8 -77.4(5) . . . . ?
O1 P1 C7 C12 -20.1(5) . . . . ?
C13 P1 C7 C12 -144.8(4) . . . . ?
C1 P1 C7 C12 99.9(5) . . . . ?
C5 C4 C3 C2 1.2(10) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
P1 C1 C6 C5 -179.7(5) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
P1 C1 C2 C3 179.9(5) . . . . ?
C4 C3 C2 C1 -1.4(10) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C1 C6 C5 C4 1.1(10) . . . . ?
C10 C11 C12 C7 -1.3(9) . . . . ?
C8 C7 C12 C11 1.1(8) . . . . ?
P1 C7 C12 C11 -176.4(4) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C15 C14 C13 C18 -0.4(8) . . . . ?
C15 C14 C13 P1 171.8(4) . . . . ?
O1 P1 C13 C14 -82.5(5) . . . . ?
C1 P1 C13 C14 154.0(4) . . . . ?
C7 P1 C13 C14 39.8(5) . . . . ?
O1 P1 C13 C18 89.6(5) . . . . ?
C1 P1 C13 C18 -33.9(5) . . . . ?
C7 P1 C13 C18 -148.1(4) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C20 C19 C24 C23 -1.1(9) . . . . ?
P2 C19 C24 C23 176.4(4) . . . . ?
C14 C13 C18 C17 -0.6(8) . . . . ?
P1 C13 C18 C17 -172.9(4) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C32 C31 C36 C35 -1.9(9) . . . . ?
P2 C31 C36 C35 177.8(5) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C31 C32 C33 C34 -1.6(9) . . . . ?
C27 C28 C29 C30 -0.5(10) . . . . ?
C25 C30 C29 C28 0.3(10) . . . . ?
C31 C36 C35 C34 0.3(10) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C36 C35 C34 C33 0.7(10) . . . . ?
C13 C18 C17 C16 0.5(9) . . . . ?
C18 C17 C16 C15 0.6(9) . . . . ?
C14 C15 C16 C17 -1.6(9) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_binono
_database_code_depnum_ccdc_archive 'CCDC 1941006'
loop_
_audit_author_name
_audit_author_address
'Justyna Kalinowska-Tluscik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_date             2017-06-02T16:27:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C12 H8 Bi I3 N2 O2'
_chemical_formula_weight         801.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6873(3)
_cell_length_b                   9.9765(4)
_cell_length_c                   11.2378(4)
_cell_angle_alpha                104.186(4)
_cell_angle_beta                 93.222(3)
_cell_angle_gamma                99.194(4)
_cell_volume                     820.73(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5964
_cell_measurement_theta_min      3.127
_cell_measurement_theta_max      28.339

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    3.245
_exptl_crystal_F_000             704

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    16.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85935
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.291

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0271273
_diffrn_orient_matrix_ub_12      -0.0603275
_diffrn_orient_matrix_ub_13      -0.0365678
_diffrn_orient_matrix_ub_21      -0.0876766
_diffrn_orient_matrix_ub_22      -0.0379662
_diffrn_orient_matrix_ub_23      -0.0059809
_diffrn_orient_matrix_ub_31      -0.0200276
_diffrn_orient_matrix_ub_32      0.0218069
_diffrn_orient_matrix_ub_33      -0.0539249
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.061
_diffrn_reflns_number            10984
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         28.651
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_reflns_Friedel_coverage         0
_reflns_number_total             3820
_reflns_number_gt                3411
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3820
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.052
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.224

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Bi1 Bi 0.71850(3) 0.36293(2) 0.45272(2) 0.01181(6) Uani 1 1 d . . . . .
I1 I 0.91776(5) 0.55054(4) 0.69021(3) 0.01824(9) Uani 1 1 d . . . . .
I2 I 0.39298(5) 0.31198(4) 0.56393(3) 0.01905(9) Uani 1 1 d . . . . .
I3 I 0.85461(5) 0.13069(4) 0.50438(3) 0.01946(10) Uani 1 1 d . . . . .
N11 N 0.4657(6) 0.1276(5) 0.1969(4) 0.0152(10) Uani 1 1 d . . . . .
O1 O 0.5755(5) 0.1413(4) 0.2899(3) 0.0213(10) Uani 1 1 d . . . . .
O2 O 0.5432(5) 0.3573(4) 0.2177(3) 0.0191(9) Uani 1 1 d . . . . .
N2 N 0.4501(6) 0.2422(4) 0.1559(4) 0.0138(10) Uani 1 1 d . . . . .
C6 C 0.3646(7) -0.0052(5) 0.1357(5) 0.0139(12) Uani 1 1 d . . . . .
C4 C 0.2590(7) 0.0969(5) -0.0246(5) 0.0136(12) Uani 1 1 d . . . . .
C5 C 0.2664(7) -0.0236(5) 0.0230(5) 0.0148(12) Uani 1 1 d . . . . .
C11 C 0.3404(8) 0.3523(6) 0.0082(5) 0.0187(13) Uani 1 1 d . . . . .
H11 H 0.3974 0.4408 0.0595 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3449(7) 0.2296(5) 0.0448(5) 0.0120(11) Uani 1 1 d . . . . .
C7 C 0.3761(8) -0.1153(6) 0.1919(5) 0.0191(13) Uani 1 1 d . . . . .
H7 H 0.4448 -0.0992 0.2687 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2837(8) -0.2483(6) 0.1315(5) 0.0211(13) Uani 1 1 d . . . . .
H8 H 0.2857 -0.3242 0.1683 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1688(7) 0.0927(6) -0.1389(5) 0.0186(13) Uani 1 1 d . . . . .
H14 H 0.1086 0.0052 -0.1902 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1669(8) 0.2125(6) -0.1770(5) 0.0201(13) Uani 1 1 d . . . . .
H13 H 0.1065 0.2067 -0.2547 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1778(8) -0.1616(6) -0.0350(5) 0.0193(13) Uani 1 1 d . . . . .
H10 H 0.1093 -0.1791 -0.112 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2518(8) 0.3426(6) -0.1038(5) 0.0240(14) Uani 1 1 d . . . . .
H12 H 0.2484 0.425 -0.1315 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1885(8) -0.2709(6) 0.0174(5) 0.0230(14) Uani 1 1 d . . . . .
H9 H 0.1302 -0.3631 -0.0248 0.028 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Bi1 O1 2.542(4) . ?
Bi1 I3 2.8576(4) . ?
Bi1 I2 2.8877(4) . ?
Bi1 I1 3.0246(4) . ?
Bi1 I1 3.3995(4) 2_766 ?
I1 Bi1 3.3995(4) 2_766 ?
N11 O1 1.272(5) . ?
N11 N2 1.352(6) . ?
N11 C6 1.413(6) . ?
O2 N2 1.266(5) . ?
N2 C3 1.416(6) . ?
C6 C5 1.394(7) . ?
C6 C7 1.406(7) . ?
C4 C3 1.397(7) . ?
C4 C14 1.414(7) . ?
C4 C5 1.437(7) . ?
C5 C10 1.412(7) . ?
C11 C12 1.371(7) . ?
C11 C3 1.389(7) . ?
C11 H11 0.95 . ?
C7 C8 1.389(7) . ?
C7 H7 0.95 . ?
C8 C9 1.389(8) . ?
C8 H8 0.95 . ?
C14 C13 1.366(7) . ?
C14 H14 0.95 . ?
C13 C12 1.391(8) . ?
C13 H13 0.95 . ?
C10 C9 1.371(7) . ?
C10 H10 0.95 . ?
C12 H12 0.95 . ?
C9 H9 0.95 . ?

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
O1 Bi1 I3 71.59(8) . . ?
O1 Bi1 I2 83.07(10) . . ?
I3 Bi1 I2 95.329(13) . . ?
O1 Bi1 I1 160.08(8) . . ?
I3 Bi1 I1 89.260(12) . . ?
I2 Bi1 I1 93.606(12) . . ?
O1 Bi1 I1 97.99(10) . 2_766 ?
I3 Bi1 I1 90.873(12) . 2_766 ?
I2 Bi1 I1 173.718(12) . 2_766 ?
I1 Bi1 I1 87.460(11) . 2_766 ?
Bi1 I1 Bi1 92.540(11) . 2_766 ?
O1 N11 N2 118.8(4) . . ?
O1 N11 C6 120.8(4) . . ?
N2 N11 C6 120.5(4) . . ?
N11 O1 Bi1 129.1(3) . . ?
O2 N2 N11 116.2(4) . . ?
O2 N2 C3 122.8(4) . . ?
N11 N2 C3 120.8(4) . . ?
C5 C6 C7 123.3(5) . . ?
C5 C6 N11 120.2(5) . . ?
C7 C6 N11 116.4(5) . . ?
C3 C4 C14 115.8(5) . . ?
C3 C4 C5 119.5(5) . . ?
C14 C4 C5 124.7(5) . . ?
C6 C5 C10 116.3(5) . . ?
C6 C5 C4 118.8(5) . . ?
C10 C5 C4 124.9(5) . . ?
C12 C11 C3 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C3 C11 H11 120.8 . . ?
C11 C3 C4 123.5(5) . . ?
C11 C3 N2 116.8(5) . . ?
C4 C3 N2 119.6(5) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C13 C14 C4 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C4 C14 H14 119.5 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C10 C5 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N11 O1 Bi1 18.6(7) . . . . ?
C6 N11 O1 Bi1 -162.8(4) . . . . ?
O1 N11 N2 O2 -2.7(7) . . . . ?
C6 N11 N2 O2 178.7(5) . . . . ?
O1 N11 N2 C3 172.8(4) . . . . ?
C6 N11 N2 C3 -5.8(7) . . . . ?
O1 N11 C6 C5 -169.7(5) . . . . ?
N2 N11 C6 C5 8.9(8) . . . . ?
O1 N11 C6 C7 7.6(8) . . . . ?
N2 N11 C6 C7 -173.8(5) . . . . ?
C7 C6 C5 C10 -0.7(8) . . . . ?
N11 C6 C5 C10 176.4(5) . . . . ?
C7 C6 C5 C4 178.1(5) . . . . ?
N11 C6 C5 C4 -4.8(8) . . . . ?
C3 C4 C5 C6 -2.1(8) . . . . ?
C14 C4 C5 C6 178.2(5) . . . . ?
C3 C4 C5 C10 176.5(5) . . . . ?
C14 C4 C5 C10 -3.2(9) . . . . ?
C12 C11 C3 C4 -2.2(9) . . . . ?
C12 C11 C3 N2 174.8(5) . . . . ?
C14 C4 C3 C11 1.8(8) . . . . ?
C5 C4 C3 C11 -177.9(5) . . . . ?
C14 C4 C3 N2 -175.1(5) . . . . ?
C5 C4 C3 N2 5.2(8) . . . . ?
O2 N2 C3 C11 -3.2(7) . . . . ?
N11 N2 C3 C11 -178.3(5) . . . . ?
O2 N2 C3 C4 173.9(5) . . . . ?
N11 N2 C3 C4 -1.3(7) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
N11 C6 C7 C8 -177.5(5) . . . . ?
C6 C7 C8 C9 2.1(9) . . . . ?
C3 C4 C14 C13 -0.3(8) . . . . ?
C5 C4 C14 C13 179.4(5) . . . . ?
C4 C14 C13 C12 -0.8(9) . . . . ?
C6 C5 C10 C9 0.0(8) . . . . ?
C4 C5 C10 C9 -178.7(5) . . . . ?
C3 C11 C12 C13 1.0(9) . . . . ?
C14 C13 C12 C11 0.5(9) . . . . ?
C5 C10 C9 C8 1.7(9) . . . . ?
C7 C8 C9 C10 -2.8(9) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_biso1_corr
_database_code_depnum_ccdc_archive 'CCDC 1941008'
loop_
_audit_author_name
_audit_author_address
'Justyna Kalinowska-Tluscik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2019-07-16 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_date             2019-04-11T00:20:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C36 H30 Bi2 I6 O3 S3'
_chemical_formula_weight         1786.14

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2571(4)
_cell_length_b                   13.8388(5)
_cell_length_c                   16.8099(7)
_cell_angle_alpha                82.885(3)
_cell_angle_beta                 77.008(3)
_cell_angle_gamma                67.450(4)
_cell_volume                     2354.54(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7069
_cell_measurement_theta_min      2.9794
_cell_measurement_theta_max      28.5718

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_F_000             1604
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 1 6 0.0568
2 19 -2 0.0322
2 -17 3 0.0363
-14 -14 -5 0.0312
1 -4 -22 0.0262
-14 -13 1 0.0354
-1 4 22 0.0246
12 14 15 0.0514
-1 -4 -23 0.0246
-1 2 23 0.0246


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_T_max  0.605
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0174475
_diffrn_orient_matrix_ub_12      -0.0053618
_diffrn_orient_matrix_ub_13      -0.0429252
_diffrn_orient_matrix_ub_21      -0.0478877
_diffrn_orient_matrix_ub_22      0.0503265
_diffrn_orient_matrix_ub_23      -0.0055932
_diffrn_orient_matrix_ub_31      0.0473086
_diffrn_orient_matrix_ub_32      0.0228881
_diffrn_orient_matrix_ub_33      -0.0021573
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_number            32076
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         28.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_reflns_Friedel_coverage         0
_reflns_number_total             10795
_reflns_number_gt                7354
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10795
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.285

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Bi1 Bi 0.98620(3) 0.80185(3) 0.30951(2) 0.01839(9) Uani 1 1 d . . . . .
Bi2 Bi 1.09773(3) 0.82664(3) 0.03369(2) 0.02050(9) Uani 1 1 d . . . . .
I4 I 1.19272(6) 0.88194(5) 0.17237(4) 0.02443(15) Uani 1 1 d . . . . .
I6 I 0.81163(6) 1.01892(5) 0.08231(4) 0.02852(16) Uani 1 1 d . . . . .
I3 I 0.96316(6) 0.68982(5) 0.15172(4) 0.02823(16) Uani 1 1 d . . . . .
I1 I 1.05118(6) 0.88539(5) 0.43408(4) 0.02964(16) Uani 1 1 d . . . . .
I2 I 0.82600(6) 0.70598(5) 0.42482(4) 0.03250(17) Uani 1 1 d . . . . .
I5 I 1.33284(6) 0.64452(5) -0.01425(4) 0.03395(17) Uani 1 1 d . . . . .
S1 S 0.6966(2) 1.00803(17) 0.37993(15) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.6655(8) 1.1447(7) 0.3696(6) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.8028(5) 0.9613(4) 0.3055(4) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.6730(8) 1.1943(7) 0.2915(6) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.692037 1.156578 0.243725 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6520(8) 1.2984(7) 0.2867(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.655578 1.333839 0.234538 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6402(9) 1.1984(8) 0.4384(6) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.637162 1.162708 0.490434 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6190(9) 1.3038(7) 0.4328(7) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.600238 1.341466 0.480512 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6258(9) 1.3538(7) 0.3554(7) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.612329 1.426234 0.350113 0.043 Uiso 1 1 calc R U . . .
S2 S 1.2733(2) 0.60639(17) 0.24114(15) 0.0208(5) Uani 1 1 d . . . . .
S3 S 0.9729(3) 0.7104(2) -0.08669(18) 0.0442(8) Uani 1 1 d . . . . .
O2 O 1.1774(5) 0.6512(4) 0.3181(4) 0.0233(15) Uani 1 1 d . . . . .
O3 O 1.0125(6) 0.7983(6) -0.0768(4) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.5525(8) 1.0036(7) 0.3565(5) 0.0208(15) Uani 1 1 d . . . . .
C12 C 0.5595(9) 0.9519(6) 0.2905(6) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.641502 0.921383 0.254951 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4322(8) 1.0502(6) 0.4088(5) 0.0208(15) Uani 1 1 d . . . . .
H8 H 0.427454 1.086068 0.454808 0.025 Uiso 1 1 calc R U . . .
C13 C 1.4251(8) 0.6074(6) 0.2567(6) 0.020(2) Uani 1 1 d . . . . .
C19 C 1.3057(8) 0.4688(6) 0.2502(6) 0.020(2) Uani 1 1 d . . . . .
C20 C 1.3443(9) 0.4162(7) 0.1806(5) 0.025(2) Uani 1 1 d . . . . .
H20 H 1.352983 0.451999 0.128934 0.03 Uiso 1 1 calc R U . . .
C24 C 1.2905(8) 0.4206(7) 0.3275(6) 0.024(2) Uani 1 1 d . . . . .
H24 H 1.265451 0.459148 0.375414 0.029 Uiso 1 1 calc R U . . .
C14 C 1.5387(8) 0.5630(7) 0.2001(5) 0.025(2) Uani 1 1 d . . . . .
H14 H 1.536267 0.529059 0.155023 0.03 Uiso 1 1 calc R U . . .
C9 C 0.3209(9) 1.0436(7) 0.3929(6) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.238567 1.075593 0.427634 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0021(8) 0.7886(7) -0.2454(6) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.999691 0.849485 -0.223374 0.036 Uiso 1 1 calc R U . . .
C18 C 1.4256(9) 0.6599(7) 0.3196(6) 0.030(2) Uani 1 1 d . . . . .
H18 H 1.346322 0.693022 0.356667 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9909(8) 0.7061(8) -0.1952(6) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.4486(10) 0.9436(7) 0.2750(6) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.45412 0.906264 0.22964 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3293(10) 0.9901(8) 0.3261(7) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.252398 0.985292 0.31544 0.042 Uiso 1 1 calc R U . . .
C21 C 1.3711(8) 0.3100(7) 0.1856(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 1.400767 0.272117 0.137079 0.031 Uiso 1 1 calc R U . . .
C22 C 1.3552(8) 0.2584(7) 0.2603(6) 0.027(2) Uani 1 1 d . . . . .
H22 H 1.372436 0.185369 0.263524 0.032 Uiso 1 1 calc R U . . .
C15 C 1.6546(9) 0.5675(7) 0.2085(6) 0.031(2) Uani 1 1 d . . . . .
H15 H 1.732726 0.536547 0.169832 0.037 Uiso 1 1 calc R U . . .
C17 C 1.5420(10) 0.6652(7) 0.3298(7) 0.035(3) Uani 1 1 d . . . . .
H17 H 1.542799 0.700992 0.374323 0.043 Uiso 1 1 calc R U . . .
C16 C 1.6565(9) 0.6183(7) 0.2750(6) 0.033(3) Uani 1 1 d . . . . .
H16 H 1.736631 0.620514 0.282369 0.04 Uiso 1 1 calc R U . . .
C23 C 1.3128(9) 0.3155(7) 0.3322(6) 0.032(3) Uani 1 1 d . . . . .
H23 H 1.299752 0.280936 0.384052 0.039 Uiso 1 1 calc R U . . .
C27 C 1.0169(9) 0.7827(8) -0.3286(7) 0.039(3) Uani 1 1 d . . . . .
H27 H 1.024907 0.839306 -0.364715 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7956(11) 0.7628(10) -0.0548(7) 0.044(3) Uani 1 1 d . . . . .
C30 C 0.9981(9) 0.6154(8) -0.2251(8) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.993542 0.557807 -0.189109 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0198(9) 0.6943(10) -0.3582(7) 0.048(3) Uani 1 1 d . . . . .
H28 H 1.02757 0.691049 -0.415355 0.058 Uiso 1 1 calc R U . . .
C29 C 1.0119(9) 0.6096(9) -0.3082(8) 0.049(3) Uani 1 1 d . . . . .
H29 H 1.015855 0.548313 -0.330483 0.059 Uiso 1 1 calc R U . . .
C32 C 0.7238(12) 0.8584(9) -0.0880(7) 0.056(4) Uani 1 1 d . . . . .
H32 H 0.766072 0.896114 -0.127507 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5867(11) 0.8984(10) -0.0622(8) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.534459 0.963211 -0.084447 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5308(12) 0.8428(10) -0.0049(7) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.438162 0.869288 0.012211 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6017(12) 0.7513(13) 0.0287(7) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.559406 0.716433 0.070878 0.096 Uiso 1 1 calc R U . . .
C36 C 0.7377(12) 0.7073(12) 0.0017(7) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.78795 0.64053 0.022263 0.096 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Bi1 O2 2.372(5) . ?
Bi1 O1 2.381(5) . ?
Bi1 I1 2.8624(7) . ?
Bi1 I2 2.8976(7) . ?
Bi1 I4 3.2986(7) . ?
Bi1 I3 3.3380(7) . ?
Bi2 O3 2.407(6) . ?
Bi2 I5 2.9041(8) . ?
Bi2 I6 3.0262(7) 2_775 ?
Bi2 I4 3.0585(7) . ?
Bi2 I3 3.1199(7) . ?
Bi2 I6 3.3021(8) . ?
S1 O1 1.532(6) . ?
S1 C7 1.777(8) . ?
S1 C1 1.780(9) . ?
C1 C2 1.368(12) . ?
C1 C6 1.405(12) . ?
C6 C5 1.363(12) . ?
C6 H6 0.95 . ?
C5 C4 1.380(12) . ?
C5 H5 0.95 . ?
C2 C3 1.380(12) . ?
C2 H2 0.95 . ?
C3 C4 1.397(13) . ?
C3 H3 0.95 . ?
C4 H4 0.95 . ?
S2 O2 1.510(6) . ?
S2 C19 1.789(8) . ?
S2 C13 1.792(8) . ?
S3 O3 1.486(6) . ?
S3 C25 1.796(9) . ?
S3 C31 1.817(11) . ?
C7 C12 1.365(11) . ?
C7 C8 1.399(11) . ?
C12 C11 1.381(11) . ?
C12 H12 0.95 . ?
C8 C9 1.376(11) . ?
C8 H8 0.95 . ?
C13 C18 1.357(11) . ?
C13 C14 1.383(11) . ?
C19 C20 1.350(11) . ?
C19 C24 1.392(11) . ?
C20 C21 1.378(11) . ?
C20 H20 0.95 . ?
C24 C23 1.373(11) . ?
C24 H24 0.95 . ?
C14 C15 1.369(11) . ?
C14 H14 0.95 . ?
C9 C10 1.387(13) . ?
C9 H9 0.95 . ?
C26 C25 1.361(12) . ?
C26 C27 1.380(12) . ?
C26 H26 0.95 . ?
C18 C17 1.389(11) . ?
C18 H18 0.95 . ?
C25 C30 1.377(12) . ?
C11 C10 1.383(13) . ?
C11 H11 0.95 . ?
C10 H10 0.95 . ?
C21 C22 1.376(12) . ?
C21 H21 0.95 . ?
C22 C23 1.415(12) . ?
C22 H22 0.95 . ?
C15 C16 1.400(12) . ?
C15 H15 0.95 . ?
C17 C16 1.380(13) . ?
C17 H17 0.95 . ?
C16 H16 0.95 . ?
C23 H23 0.95 . ?
C27 C28 1.363(13) . ?
C27 H27 0.95 . ?
C31 C36 1.356(13) . ?
C31 C32 1.384(15) . ?
C30 C29 1.380(14) . ?
C30 H30 0.95 . ?
C28 C29 1.374(14) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C32 C33 1.406(14) . ?
C32 H32 0.95 . ?
C33 C34 1.353(14) . ?
C33 H33 0.95 . ?
C34 C35 1.345(16) . ?
C34 H34 0.95 . ?
C35 C36 1.400(16) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?

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
O2 Bi1 O1 175.03(18) . . ?
O2 Bi1 I1 87.02(13) . . ?
O1 Bi1 I1 88.44(13) . . ?
O2 Bi1 I2 91.13(14) . . ?
O1 Bi1 I2 91.19(13) . . ?
I1 Bi1 I2 93.89(2) . . ?
O2 Bi1 I4 82.70(14) . . ?
O1 Bi1 I4 95.20(13) . . ?
I1 Bi1 I4 88.975(18) . . ?
I2 Bi1 I4 173.07(2) . . ?
O2 Bi1 I3 85.77(13) . . ?
O1 Bi1 I3 98.53(14) . . ?
I1 Bi1 I3 170.59(2) . . ?
I2 Bi1 I3 92.292(18) . . ?
I4 Bi1 I3 84.123(16) . . ?
O3 Bi2 I5 88.67(17) . . ?
O3 Bi2 I6 86.34(15) . 2_775 ?
I5 Bi2 I6 95.76(2) . 2_775 ?
O3 Bi2 I4 175.25(17) . . ?
I5 Bi2 I4 95.46(2) . . ?
I6 Bi2 I4 90.898(19) 2_775 . ?
O3 Bi2 I3 90.18(15) . . ?
I5 Bi2 I3 91.70(2) . . ?
I6 Bi2 I3 171.69(2) 2_775 . ?
I4 Bi2 I3 92.042(18) . . ?
O3 Bi2 I6 86.03(17) . . ?
I5 Bi2 I6 173.41(2) . . ?
I6 Bi2 I6 87.809(18) 2_775 . ?
I4 Bi2 I6 90.010(19) . . ?
I3 Bi2 I6 84.415(18) . . ?
Bi2 I4 Bi1 90.780(17) . . ?
Bi2 I6 Bi2 92.189(18) 2_775 . ?
Bi2 I3 Bi1 88.993(16) . . ?
O1 S1 C7 103.7(4) . . ?
O1 S1 C1 104.8(4) . . ?
C7 S1 C1 101.8(4) . . ?
C2 C1 C6 121.4(8) . . ?
C2 C1 S1 118.7(7) . . ?
C6 C1 S1 119.8(7) . . ?
S1 O1 Bi1 124.4(3) . . ?
C5 C6 C1 117.5(9) . . ?
C5 C6 H6 121.2 . . ?
C1 C6 H6 121.2 . . ?
C6 C5 C4 121.8(10) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C1 C2 C3 120.5(9) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 118.5(10) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O2 S2 C19 105.6(4) . . ?
O2 S2 C13 103.7(4) . . ?
C19 S2 C13 100.6(4) . . ?
O3 S3 C25 104.1(4) . . ?
O3 S3 C31 103.9(5) . . ?
C25 S3 C31 101.5(5) . . ?
S2 O2 Bi1 119.9(3) . . ?
S3 O3 Bi2 128.7(4) . . ?
C12 C7 C8 120.4(8) . . ?
C12 C7 S1 120.6(7) . . ?
C8 C7 S1 118.9(7) . . ?
C7 C12 C11 120.6(9) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C18 C13 C14 120.5(8) . . ?
C18 C13 S2 119.7(7) . . ?
C14 C13 S2 119.5(7) . . ?
C20 C19 C24 122.9(8) . . ?
C20 C19 S2 117.8(7) . . ?
C24 C19 S2 119.3(7) . . ?
C19 C20 C21 119.2(9) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C23 C24 C19 117.8(9) . . ?
C23 C24 H24 121.1 . . ?
C19 C24 H24 121.1 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C8 C9 C10 119.9(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C25 C26 C27 119.1(9) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C13 C18 C17 120.1(9) . . ?
C13 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C26 C25 C30 122.0(10) . . ?
C26 C25 S3 120.5(8) . . ?
C30 C25 S3 117.4(8) . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C22 C21 C20 120.6(9) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C14 C15 C16 119.1(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C16 C17 C18 119.6(9) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C28 C27 C26 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C36 C31 C32 122.0(12) . . ?
C36 C31 S3 118.8(10) . . ?
C32 C31 S3 119.2(8) . . ?
C25 C30 C29 118.9(10) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C27 C28 C29 122.3(11) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 118.6(10) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C32 C33 118.5(11) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 118.7(13) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 122.3(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 120.2(12) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 118.1(13) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
