# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_445K_Im3Sb2I9
_database_code_depnum_ccdc_archive 'CCDC 1494297'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 I9 N6 Sb2'
_chemical_formula_weight         1592.77

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 0.0000 0.0000 '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'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(3)/mmc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.3526(9)
_cell_length_b                   9.3526(9)
_cell_length_c                   22.285(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1688.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    445(2)
_cell_measurement_reflns_used    1307
_cell_measurement_theta_min      2.6703
_cell_measurement_theta_max      29.8088

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    9.838
_exptl_absorpt_correction_T_min  0.29104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      445(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15508
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.68
_reflns_number_total             654
_reflns_number_gt                220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         652
_refine_ls_number_parameters     27
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.3333 0.6667 0.15626(9) 0.1781(9) Uani 1 6 d S . .
I1 I 0.18311(11) 0.81689(11) 0.08681(7) 0.2225(7) Uani 1 2 d S . .
I2 I 0.48587(11) 0.51413(11) 0.2500 0.1876(8) Uani 1 4 d S . .
C1 C 0.569(3) 1.2843(15) 0.0574(8) 0.40(2) Uiso 0.33 2 d SPD . .
H1 H 0.5465 1.2733 0.0165 0.475 Uiso 0.33 2 calc SPR . .
N2 N 0.5882(5) 1.1764(10) 0.0936(7) 0.40(2) Uiso 0.67 2 d SPD . .
H2 H 0.5825 1.0859 0.0820 0.475 Uiso 0.33 1 calc PR . .
C3 C 0.6176(5) 1.2352(11) 0.1500(8) 0.40(2) Uiso 0.67 2 d SPD . .
H3 H 0.5504 1.1853 0.1832 0.475 Uiso 0.33 1 calc PR . .
C4 C -0.0063(9) 0.1337(12) 0.2500 0.50(5) Uiso 0.33 2 d SPD . .
H4 H -0.0185 0.2265 0.2500 0.605 Uiso 0.33 2 calc SPR . .
N5 N -0.1315(8) -0.0272(13) 0.2500 0.50(5) Uiso 0.33 2 d SPD . .
H5 H -0.2353 -0.0597 0.2500 0.605 Uiso 0.33 2 calc SPR . .
C6 C -0.0639(10) -0.128(2) 0.2500 0.50(5) Uiso 0.33 4 d SPD . .
H6 H -0.1213 -0.2427 0.2500 0.605 Uiso 0.33 4 calc SPR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.2038(13) 0.2038(13) 0.1267(15) 0.000 0.000 0.1019(6)
I1 0.2548(9) 0.2548(9) 0.1721(13) 0.0197(5) -0.0197(5) 0.1380(11)
I2 0.2062(9) 0.2062(9) 0.1650(15) 0.000 0.000 0.1141(11)

_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
Sb1 I1 2.8840(19) . ?
Sb1 I1 2.8840(19) 2_665 ?
Sb1 I1 2.8840(19) 3_565 ?
Sb1 I2 3.2357(19) 2_665 ?
Sb1 I2 3.2357(19) 3_565 ?
Sb1 I2 3.2357(19) . ?
C1 N2 1.374(10) 3_575 ?
C1 N2 1.374(10) . ?
N2 C3 1.345(14) . ?
C3 C3 1.377(15) 2_775 ?
C4 C4 1.368(15) 11 ?
C4 N5 1.369(10) . ?
N5 C6 1.372(11) . ?
C6 N5 1.372(11) 11 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sb1 I1 93.90(6) . 2_665 ?
I1 Sb1 I1 93.90(6) . 3_565 ?
I1 Sb1 I1 93.90(6) 2_665 3_565 ?
I1 Sb1 I2 91.39(3) . 2_665 ?
I1 Sb1 I2 172.24(7) 2_665 2_665 ?
I1 Sb1 I2 91.39(3) 3_565 2_665 ?
I1 Sb1 I2 91.39(3) . 3_565 ?
I1 Sb1 I2 91.39(3) 2_665 3_565 ?
I1 Sb1 I2 172.24(7) 3_565 3_565 ?
I2 Sb1 I2 82.80(5) 2_665 3_565 ?
I1 Sb1 I2 172.24(7) . . ?
I1 Sb1 I2 91.39(3) 2_665 . ?
I1 Sb1 I2 91.39(3) 3_565 . ?
I2 Sb1 I2 82.80(5) 2_665 . ?
I2 Sb1 I2 82.80(5) 3_565 . ?
N2 C1 N2 106.6(12) 3_575 . ?
C3 N2 C1 108.8(8) . . ?
N2 C3 C3 107.9(5) . 2_775 ?
C4 C4 N5 107.8(5) 11 . ?
C6 N5 C4 108.7(8) . . ?
C4 N5 C4 100.5(7) . 12 ?
N5 C6 N5 107.0(11) 11 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.161



####################################################################### 
# 
# 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_298K_Im3Sb2I9
_database_code_depnum_ccdc_archive 'CCDC 1494298'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 I9 N6 Sb2'
_chemical_formula_weight         1592.89

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 0.0000 0.0000 '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'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.9215(7)
_cell_length_b                   16.9118(10)
_cell_length_c                   22.3716(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3375.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2875
_cell_measurement_theta_min      3.0138
_cell_measurement_theta_max      29.3817

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_absorpt_coefficient_mu    9.841
_exptl_absorpt_correction_T_min  0.17879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18024
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.67
_reflns_number_total             1751
_reflns_number_gt                697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1751
_refine_ls_number_parameters     48
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2327
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 0.01993(13) 0.2500 0.1520(10) Uani 1 4 d S . .
Sb1 Sb 0.0000 0.16646(8) 0.34359(7) 0.1348(8) Uani 1 2 d S . .
I2 I 0.23991(18) 0.23942(9) 0.2500 0.1460(8) Uani 1 2 d S . .
I3 I 0.23579(16) 0.09434(8) 0.41335(7) 0.1727(8) Uani 1 1 d . . .
I4 I 0.0000 0.31057(11) 0.41277(9) 0.1876(10) Uani 1 2 d S . .
C1 C 0.459(5) 0.2774(18) 0.424(2) 0.244(14) Uiso 0.50 1 d PGD . .
H1 H 0.4689 0.2273 0.4402 0.292 Uiso 0.50 1 calc PR . .
N2 N 0.451(4) 0.295(2) 0.3634(18) 0.31(2) Uiso 0.50 1 d PGD . .
H2 H 0.4551 0.2610 0.3347 0.375 Uiso 0.50 1 calc PR . .
C3 C 0.437(4) 0.376(2) 0.3575(16) 0.244(14) Uiso 0.50 1 d PGD . .
H3 H 0.4297 0.4031 0.3217 0.292 Uiso 0.50 1 calc PR . .
C4 C 0.436(3) 0.4082(16) 0.414(2) 0.244(14) Uiso 0.50 1 d PGD . .
H4 H 0.4274 0.4617 0.4229 0.292 Uiso 0.50 1 calc PR . .
N5 N 0.449(5) 0.348(3) 0.4548(15) 0.38(4) Uiso 0.50 1 d PGD . .
H5 H 0.4515 0.3526 0.4931 0.450 Uiso 0.50 1 calc PR . .
N7 N 0.0000 0.468(3) 0.2993(4) 0.44(2) Uiso 1 2 d SD . .
H7 H 0.0000 0.4517 0.3357 0.527 Uiso 1 2 calc SR . .
C6 C 0.0000 0.546(3) 0.2810(4) 0.44(2) Uiso 1 2 d SD . .
H6 H 0.0000 0.5900 0.3056 0.527 Uiso 1 2 calc SR . .
C8 C 0.0000 0.422(3) 0.2500 0.44(2) Uiso 1 4 d SD . .
H8 H 0.0000 0.3672 0.2500 0.527 Uiso 1 4 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.211(2) 0.1178(16) 0.1273(18) 0.000 0.000 0.000
Sb1 0.1659(16) 0.1272(12) 0.1115(12) -0.0022(9) 0.000 0.000
I2 0.1494(15) 0.1378(13) 0.1506(15) 0.000 0.000 -0.0105(8)
I3 0.1938(15) 0.1674(14) 0.1570(13) 0.0185(9) -0.0341(8) 0.0016(9)
I4 0.280(3) 0.1401(15) 0.1426(16) -0.0235(11) 0.000 0.000

_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
Sb1 I3 2.8894(16) . ?
Sb1 I3 2.8894(16) 12 ?
Sb1 I4 2.887(2) . ?
Sb1 I2 3.2384(16) 3 ?
Sb1 I2 3.2384(16) . ?
I2 Sb1 3.2384(16) 10_556 ?
C1 N5 1.379(9) . ?
C1 N2 1.379(9) . ?
N2 C3 1.379(9) . ?
C3 C4 1.379(9) . ?
C4 N5 1.379(9) . ?
N7 C8 1.349(13) . ?
N7 C6 1.376(18) . ?
C6 C6 1.39(2) 10_556 ?
C8 N7 1.349(13) 10_556 ?

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
I3 Sb1 I3 93.45(8) . 12 ?
I3 Sb1 I4 93.83(6) . . ?
I3 Sb1 I4 93.83(6) 12 . ?
I3 Sb1 I2 172.41(6) . 3 ?
I3 Sb1 I2 91.65(4) 12 3 ?
I4 Sb1 I2 91.43(5) . 3 ?
I3 Sb1 I2 91.65(4) . . ?
I3 Sb1 I2 172.41(6) 12 . ?
I4 Sb1 I2 91.43(5) . . ?
I2 Sb1 I2 82.74(6) 3 . ?
Sb1 I2 Sb1 80.56(6) 10_556 . ?
N5 C1 N2 108.0 . . ?
C3 N2 C1 108.0 . . ?
N2 C3 C4 108.0 . . ?
C3 C4 N5 108.0 . . ?
C1 N5 C4 108.0 . . ?
C8 N7 C6 107.7(9) . . ?
C6 C6 N7 107.4(6) 10_556 . ?
N7 C8 N7 109.8(16) . 10_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.173
####################################################################### 
# 
# 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_298K_Im3Bi2I9
_database_code_depnum_ccdc_archive 'CCDC 1494299'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 Bi2 I9 N6'
_chemical_formula_weight         1767.333

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 0.0000 0.0000 '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'
Bi Bi -4.1077 10.2566 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.9409(14)
_cell_length_b                   16.749(2)
_cell_length_c                   22.494(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3368.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    18.711
_exptl_absorpt_correction_T_min  0.40088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17455
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.68
_reflns_number_total             1517
_reflns_number_gt                451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1747
_refine_ls_number_parameters     46
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.0000 0.16532(6) 0.34424(5) 0.1320(5) Uani 1 2 d S . .
I1 I 0.0000 0.01838(14) 0.2500 0.1487(10) Uani 1 4 d S . .
I2 I 0.2391(2) 0.23887(11) 0.2500 0.1443(7) Uani 1 2 d S . .
I3 I 0.24055(15) 0.09087(8) 0.41485(6) 0.1688(7) Uani 1 1 d . . .
I4 I 0.0000 0.31435(11) 0.41418(9) 0.1805(9) Uani 1 2 d S . .
C1 C 0.452(3) 0.2937(15) 0.4408(12) 0.221(9) Uiso 0.50 1 d PGD . .
H1 H 0.4538 0.2564 0.4714 0.266 Uiso 0.50 1 calc PR . .
N2 N 0.457(3) 0.2772(13) 0.3821(14) 0.221(9) Uiso 0.50 1 d PGD . .
H2 H 0.4618 0.2304 0.3665 0.266 Uiso 0.50 1 calc PR . .
C3 C 0.453(3) 0.3460(19) 0.3526(10) 0.221(9) Uiso 0.50 1 d PGD . .
H3 H 0.4545 0.3522 0.3115 0.266 Uiso 0.50 1 calc PR . .
C4 C 0.446(3) 0.4051(12) 0.3931(15) 0.221(9) Uiso 0.50 1 d PGD . .
H4 H 0.4414 0.4594 0.3846 0.266 Uiso 0.50 1 calc PR . .
N5 N 0.445(2) 0.3728(17) 0.4476(12) 0.221(9) Uiso 0.50 1 d PGD . .
H5 H 0.4413 0.3983 0.4808 0.266 Uiso 0.50 1 calc PR . .
N7 N 0.0000 0.477(2) 0.2986(4) 0.375(15) Uiso 1 2 d SD . .
H7 H 0.0000 0.4608 0.3348 0.450 Uiso 1 2 calc SR . .
C6 C 0.0000 0.555(2) 0.2802(4) 0.375(15) Uiso 1 2 d SD . .
H6 H 0.0000 0.5996 0.3047 0.450 Uiso 1 2 calc SR . .
C8 C 0.0000 0.430(2) 0.2500 0.375(15) Uiso 1 4 d SD . .
H8 H 0.0000 0.3745 0.2500 0.450 Uiso 1 4 calc SR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.1622(10) 0.1394(9) 0.0944(8) 0.0000(7) 0.000 0.000
I1 0.206(3) 0.1284(19) 0.111(2) 0.000 0.000 0.000
I2 0.1501(15) 0.1535(14) 0.1295(16) 0.000 0.000 -0.0133(11)
I3 0.1806(14) 0.1827(13) 0.1433(14) 0.0194(10) -0.0289(12) 0.0019(9)
I4 0.259(2) 0.1557(16) 0.1268(18) -0.0235(14) 0.000 0.000

_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 I3 2.9500(15) . ?
Bi1 I3 2.9500(15) 12 ?
Bi1 I4 2.951(2) . ?
Bi1 I1 3.248(2) . ?
Bi1 I2 3.2527(16) 3 ?
Bi1 I2 3.2527(16) . ?
I1 Bi1 3.248(2) 10_556 ?
I2 Bi1 3.2527(16) 10_556 ?
C1 N5 1.334(8) . ?
C1 N2 1.350(8) . ?
N2 C3 1.331(8) . ?
C3 C4 1.346(8) . ?
C4 N5 1.341(8) . ?
N7 C8 1.345(13) . ?
N7 C6 1.368(17) . ?
C6 C6 1.36(2) 10_556 ?
C8 N7 1.345(13) 10_556 ?

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
I3 Bi1 I3 93.62(6) . 12 ?
I3 Bi1 I4 94.05(5) . . ?
I3 Bi1 I4 94.05(5) 12 . ?
I3 Bi1 I1 91.78(4) . . ?
I3 Bi1 I1 91.78(4) 12 . ?
I4 Bi1 I1 171.48(6) . . ?
I3 Bi1 I2 171.90(5) . 3 ?
I3 Bi1 I2 91.83(4) 12 3 ?
I4 Bi1 I2 91.55(5) . 3 ?
I1 Bi1 I2 82.04(4) . 3 ?
I3 Bi1 I2 91.83(4) . . ?
I3 Bi1 I2 171.90(5) 12 . ?
I4 Bi1 I2 91.55(5) . . ?
I1 Bi1 I2 82.04(4) . . ?
I2 Bi1 I2 82.16(6) 3 . ?
Bi1 I1 Bi1 81.48(7) . 10_556 ?
Bi1 I2 Bi1 81.35(5) 10_556 . ?
N5 C1 N2 108.5 . . ?
C3 N2 C1 108.0 . . ?
N2 C3 C4 107.5 . . ?
N5 C4 C3 108.8 . . ?
C1 N5 C4 107.2 . . ?
C8 N7 C6 108.2(9) . . ?
N7 C6 C6 107.5(6) . 10_556 ?
N7 C8 N7 108.5(16) . 10_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_350K_Im3Bi2I9
_database_code_depnum_ccdc_archive 'CCDC 1494300'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 Bi2 I9 N6'
_chemical_formula_weight         1767.33

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 0.0000 0.0000 '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'
Bi Bi -4.1077 10.2566 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.2914(9)
_cell_length_b                   9.2914(9)
_cell_length_c                   22.503(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1682.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    1246
_cell_measurement_theta_min      2.6840
_cell_measurement_theta_max      29.8671

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    18.711
_exptl_absorpt_correction_T_min  0.40088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13217
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         23.53
_reflns_number_total             520
_reflns_number_gt                156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         520
_refine_ls_number_parameters     27
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.3333 0.6667 0.15571(7) 0.1635(6) Uani 1 6 d S . .
I1 I 0.17931(11) 0.82069(11) 0.08541(7) 0.2074(7) Uani 1 2 d S . .
I2 I 0.48637(15) 0.51363(15) 0.2500 0.1808(8) Uani 1 4 d S . .
C1 C 0.566(3) 1.2830(15) 0.0539(8) 0.349(18) Uiso 0.33 2 d SPD . .
H1 H 0.5409 1.2705 0.0135 0.419 Uiso 0.33 2 calc SPR . .
N2 N 0.5881(5) 1.1763(10) 0.0893(7) 0.349(18) Uiso 0.67 2 d SPD . .
H2 H 0.5837 1.0859 0.0778 0.419 Uiso 0.33 1 calc PR . .
C3 C 0.6178(5) 1.2356(11) 0.1450(8) 0.349(18) Uiso 0.67 2 d SPD . .
H3 H 0.5502 1.1855 0.1778 0.419 Uiso 0.33 1 calc PR . .
C4 C -0.0078(9) 0.1315(12) 0.2500 0.65(4) Uiso 0.33 2 d SPD . .
H4 H -0.0200 0.2249 0.2500 0.785 Uiso 0.33 2 calc SPR . .
N5 N -0.1338(9) -0.0304(14) 0.2500 0.65(4) Uiso 0.33 2 d SPD . .
H5 H -0.2383 -0.0632 0.2500 0.785 Uiso 0.33 2 calc SPR . .
C6 C -0.0658(10) -0.132(2) 0.2500 0.65(4) Uiso 0.33 4 d SPD . .
H6 H -0.1236 -0.2471 0.2500 0.785 Uiso 0.33 4 calc SPR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.1937(9) 0.1937(9) 0.1030(10) 0.000 0.000 0.0969(4)
I1 0.2478(8) 0.2478(8) 0.1466(14) 0.0173(7) -0.0173(7) 0.1390(11)
I2 0.2156(10) 0.2156(10) 0.1363(16) 0.000 0.000 0.1267(13)

_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 I1 2.9405(19) . ?
Bi1 I1 2.9405(19) 2_665 ?
Bi1 I1 2.9405(19) 3_565 ?
Bi1 I2 3.251(2) 2_665 ?
Bi1 I2 3.251(2) 3_565 ?
Bi1 I2 3.251(2) . ?
I2 Bi1 3.251(2) 16_556 ?
C1 N2 1.366(10) . ?
N2 C3 1.340(14) . ?
C3 C3 1.363(15) 2_775 ?
C4 N5 1.368(10) . ?
N5 C6 1.370(11) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Bi1 I1 93.78(6) . 2_665 ?
I1 Bi1 I1 93.78(6) . 3_565 ?
I1 Bi1 I1 93.78(6) 2_665 3_565 ?
I1 Bi1 I2 91.82(3) . 2_665 ?
I1 Bi1 I2 171.80(7) 2_665 2_665 ?
I1 Bi1 I2 91.82(3) 3_565 2_665 ?
I1 Bi1 I2 91.82(3) . 3_565 ?
I1 Bi1 I2 91.82(3) 2_665 3_565 ?
I1 Bi1 I2 171.80(7) 3_565 3_565 ?
I2 Bi1 I2 82.01(5) 2_665 3_565 ?
I1 Bi1 I2 171.80(7) . . ?
I1 Bi1 I2 91.82(3) 2_665 . ?
I1 Bi1 I2 91.82(3) 3_565 . ?
I2 Bi1 I2 82.01(5) 2_665 . ?
I2 Bi1 I2 82.01(5) 3_565 . ?
Bi1 I2 Bi1 81.49(7) . 16_556 ?


_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        23.53
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.122

