# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1028990'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Bismuch tellurium iodate oxychloride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi2 Te I O8 Cl'
_chemical_formula_weight         835.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   22.037(8)
_cell_length_b                   5.2564(17)
_cell_length_c                   15.142(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.499(7)
_cell_angle_gamma                90.00
_cell_volume                     1698.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2950
_cell_measurement_theta_min      2.7790
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       plate-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    48.728
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0367
_exptl_absorpt_correction_T_max  0.1943
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6923
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3136
_reflns_number_gt                2864
_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          Twin

_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)+(0.0107P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3136
_refine_ls_number_parameters     235
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_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 0.08058(3) 0.36922(16) 0.55901(5) 0.00856(18) Uani 1 1 d . . .
Bi2 Bi 0.04582(3) 1.29696(17) 0.29313(5) 0.00884(18) Uani 1 1 d . . .
Bi3 Bi 0.24865(3) 0.86533(16) 0.64523(5) 0.0107(2) Uani 1 1 d . . .
Bi4 Bi 0.27835(3) 1.18906(17) 0.40543(5) 0.01056(19) Uani 1 1 d . . .
Te1 Te 0.14087(6) 0.8175(3) 0.44043(9) 0.0058(3) Uani 1 1 d . . .
Te2 Te 0.18242(6) 0.3186(3) 0.76746(9) 0.0047(3) Uani 1 1 d . . .
I1 I -0.09352(6) 0.2025(2) 0.53520(10) 0.0123(3) Uani 1 1 d . . .
I2 I -0.06385(6) 0.7494(3) 0.33394(10) 0.0135(3) Uani 1 1 d . . .
Cl1 Cl 0.3025(3) 0.4199(12) 0.6036(5) 0.0185(13) Uani 1 1 d . . .
Cl2 Cl 0.0213(3) -0.1144(12) 0.6094(4) 0.0191(14) Uani 1 1 d . . .
O1 O 0.2566(8) 0.120(3) 0.8035(12) 0.013(4) Uani 1 1 d . . .
O2 O 0.1588(7) 0.670(3) 0.5601(10) 0.008(3) Uani 1 1 d U . .
O3 O 0.1023(7) 0.481(3) 0.7193(11) 0.006(3) Uani 1 1 d U . .
O4 O 0.1688(6) 0.172(3) 0.6504(10) 0.006(3) Uani 1 1 d U . .
O5 O 0.0887(7) 1.098(3) 0.4539(11) 0.012(3) Uani 1 1 d U . .
O6 O 0.0682(7) 0.598(3) 0.4073(11) 0.009(3) Uani 1 1 d U . .
O7 O 0.2269(6) 0.614(3) 0.7514(10) 0.004(3) Uani 1 1 d U . .
O8 O 0.2154(7) 0.999(3) 0.4838(10) 0.010(3) Uani 1 1 d . . .
O9 O 0.1347(7) 0.055(3) 0.8186(10) 0.008(3) Uani 1 1 d U . .
O10 O 0.1881(7) 0.450(3) 0.8912(10) 0.007(3) Uani 1 1 d U . .
O11 O -0.1582(7) 0.432(4) 0.5046(10) 0.030(4) Uani 1 1 d . . .
O12 O -0.0346(6) 0.583(3) 0.2455(10) 0.015(3) Uani 1 1 d U . .
O13 O -0.1204(6) 0.970(3) 0.4484(9) 0.011(3) Uani 1 1 d . . .
O14 O -0.1457(6) 0.680(3) 0.2924(10) 0.015(3) Uani 1 1 d U . .
O15 O -0.0371(7) 0.364(3) 0.4873(10) 0.020(3) Uani 1 1 d U . .
O16 O -0.0550(7) 1.063(3) 0.2923(11) 0.023(4) Uani 1 1 d U . .


_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 O5 2.177(15) 1_545 ?
Bi1 O4 2.328(14) . ?
Bi1 O2 2.334(15) . ?
Bi1 O3 2.426(16) . ?
Bi1 O6 2.546(16) . ?
Bi1 O15 2.549(15) . ?
Bi1 Cl2 3.041(7) . ?
Bi1 Te2 3.3945(19) . ?
Bi1 Te1 3.4255(18) . ?
Bi2 O3 2.204(15) 2_574 ?
Bi2 O12 2.300(14) 1_565 ?
Bi2 O6 2.305(16) 1_565 ?
Bi2 O16 2.537(15) . ?
Bi2 O5 2.599(16) . ?
Bi2 O9 2.654(15) 2_564 ?
Bi2 Cl2 2.864(6) 2_564 ?
Bi3 O7 2.224(14) . ?
Bi3 O2 2.316(15) . ?
Bi3 O4 2.403(14) 1_565 ?
Bi3 O8 2.471(15) . ?
Bi3 O1 2.712(17) 1_565 ?
Bi3 Cl1 2.768(6) . ?
Bi3 Te1 3.4107(19) . ?
Bi4 O1 2.208(16) 2_564 ?
Bi4 O11 2.234(15) 3 ?
Bi4 O8 2.272(14) . ?
Bi4 O7 2.545(14) 2_574 ?
Bi4 O13 2.618(14) 3 ?
Bi4 O14 2.677(13) 3 ?
Bi4 O10 2.718(15) 2_574 ?
Te1 O8 1.869(15) . ?
Te1 O5 1.912(15) . ?
Te1 O2 1.919(15) . ?
Te1 O9 1.934(15) 2_564 ?
Te1 O6 1.935(15) . ?
Te1 O10 2.000(15) 2_564 ?
Te1 Te2 3.0676(17) 2_564 ?
Te2 O7 1.883(13) . ?
Te2 O4 1.886(15) . ?
Te2 O1 1.902(16) . ?
Te2 O3 1.932(15) . ?
Te2 O10 1.972(15) . ?
Te2 O9 2.006(15) . ?
Te2 Te1 3.0677(17) 2_565 ?
I1 O13 1.784(14) 1_545 ?
I1 O15 1.802(15) . ?
I1 O11 1.834(16) . ?
I2 O16 1.791(16) . ?
I2 O14 1.793(14) . ?
I2 O12 1.844(14) . ?
Cl2 Bi2 2.864(6) 2_565 ?
O1 Bi4 2.208(16) 2_565 ?
O1 Bi3 2.712(17) 1_545 ?
O3 Bi2 2.204(15) 2_575 ?
O4 Bi3 2.403(14) 1_545 ?
O5 Bi1 2.177(15) 1_565 ?
O6 Bi2 2.305(16) 1_545 ?
O7 Bi4 2.545(14) 2_575 ?
O9 Te1 1.934(15) 2_565 ?
O9 Bi2 2.654(15) 2_565 ?
O10 Te1 2.000(15) 2_565 ?
O10 Bi4 2.718(15) 2_575 ?
O11 Bi4 2.234(15) 3_445 ?
O12 Bi2 2.300(14) 1_545 ?
O13 I1 1.784(14) 1_565 ?
O13 Bi4 2.618(14) 3_445 ?
O14 Bi4 2.677(13) 3_445 ?

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
O5 Bi1 O4 86.2(5) 1_545 . ?
O5 Bi1 O2 104.6(5) 1_545 . ?
O4 Bi1 O2 78.0(6) . . ?
O5 Bi1 O3 149.1(6) 1_545 . ?
O4 Bi1 O3 65.6(5) . . ?
O2 Bi1 O3 82.5(5) . . ?
O5 Bi1 O6 70.1(5) 1_545 . ?
O4 Bi1 O6 129.2(5) . . ?
O2 Bi1 O6 66.4(5) . . ?
O3 Bi1 O6 137.6(5) . . ?
O5 Bi1 O15 86.7(5) 1_545 . ?
O4 Bi1 O15 149.1(5) . . ?
O2 Bi1 O15 132.9(5) . . ?
O3 Bi1 O15 110.7(5) . . ?
O6 Bi1 O15 75.6(5) . . ?
O5 Bi1 Cl2 75.8(4) 1_545 . ?
O4 Bi1 Cl2 80.0(4) . . ?
O2 Bi1 Cl2 157.9(4) . . ?
O3 Bi1 Cl2 86.6(4) . . ?
O6 Bi1 Cl2 131.7(4) . . ?
O15 Bi1 Cl2 69.1(4) . . ?
O5 Bi1 Te2 118.2(4) 1_545 . ?
O4 Bi1 Te2 32.1(4) . . ?
O2 Bi1 Te2 74.4(4) . . ?
O3 Bi1 Te2 33.9(3) . . ?
O6 Bi1 Te2 140.6(4) . . ?
O15 Bi1 Te2 139.5(3) . . ?
Cl2 Bi1 Te2 85.80(13) . . ?
O5 Bi1 Te1 87.3(4) 1_545 . ?
O4 Bi1 Te1 104.0(3) . . ?
O2 Bi1 Te1 32.4(4) . . ?
O3 Bi1 Te1 110.7(4) . . ?
O6 Bi1 Te1 33.9(4) . . ?
O15 Bi1 Te1 105.7(3) . . ?
Cl2 Bi1 Te1 162.48(13) . . ?
Te2 Bi1 Te1 106.76(4) . . ?
O3 Bi2 O12 89.0(5) 2_574 1_565 ?
O3 Bi2 O6 88.5(6) 2_574 1_565 ?
O12 Bi2 O6 77.8(5) 1_565 1_565 ?
O3 Bi2 O16 149.3(5) 2_574 . ?
O12 Bi2 O16 73.2(5) 1_565 . ?
O6 Bi2 O16 111.1(5) 1_565 . ?
O3 Bi2 O5 124.7(5) 2_574 . ?
O12 Bi2 O5 128.9(5) 1_565 . ?
O6 Bi2 O5 67.3(5) 1_565 . ?
O16 Bi2 O5 85.5(5) . . ?
O3 Bi2 O9 87.4(5) 2_574 2_564 ?
O12 Bi2 O9 170.3(5) 1_565 2_564 ?
O6 Bi2 O9 111.1(5) 1_565 2_564 ?
O16 Bi2 O9 106.0(5) . 2_564 ?
O5 Bi2 O9 60.1(5) . 2_564 ?
O3 Bi2 Cl2 71.2(4) 2_574 2_564 ?
O12 Bi2 Cl2 88.4(4) 1_565 2_564 ?
O6 Bi2 Cl2 155.8(4) 1_565 2_564 ?
O16 Bi2 Cl2 83.2(4) . 2_564 ?
O5 Bi2 Cl2 135.3(3) . 2_564 ?
O9 Bi2 Cl2 82.0(4) 2_564 2_564 ?
O7 Bi3 O2 80.2(5) . . ?
O7 Bi3 O4 94.8(5) . 1_565 ?
O2 Bi3 O4 77.6(6) . 1_565 ?
O7 Bi3 O8 145.0(5) . . ?
O2 Bi3 O8 64.8(5) . . ?
O4 Bi3 O8 78.7(5) 1_565 . ?
O7 Bi3 O1 68.5(5) . 1_565 ?
O2 Bi3 O1 124.7(5) . 1_565 ?
O4 Bi3 O1 61.7(5) 1_565 1_565 ?
O8 Bi3 O1 132.2(5) . 1_565 ?
O7 Bi3 Cl1 81.0(4) . . ?
O2 Bi3 Cl1 81.5(4) . . ?
O4 Bi3 Cl1 159.1(4) 1_565 . ?
O8 Bi3 Cl1 93.0(4) . . ?
O1 Bi3 Cl1 133.0(4) 1_565 . ?
O7 Bi3 Te1 112.7(4) . . ?
O2 Bi3 Te1 32.6(4) . . ?
O4 Bi3 Te1 74.3(4) 1_565 . ?
O8 Bi3 Te1 32.3(3) . . ?
O1 Bi3 Te1 135.8(3) 1_565 . ?
Cl1 Bi3 Te1 88.35(15) . . ?
O1 Bi4 O11 90.8(6) 2_564 3 ?
O1 Bi4 O8 89.3(6) 2_564 . ?
O11 Bi4 O8 75.1(5) 3 . ?
O1 Bi4 O7 72.0(5) 2_564 2_574 ?
O11 Bi4 O7 157.4(5) 3 2_574 ?
O8 Bi4 O7 117.9(5) . 2_574 ?
O1 Bi4 O13 127.6(5) 2_564 3 ?
O11 Bi4 O13 79.8(5) 3 3 ?
O8 Bi4 O13 135.5(5) . 3 ?
O7 Bi4 O13 98.9(4) 2_574 3 ?
O1 Bi4 O14 66.4(5) 2_564 3 ?
O11 Bi4 O14 91.8(5) 3 3 ?
O8 Bi4 O14 152.5(5) . 3 ?
O7 Bi4 O14 68.1(4) 2_574 3 ?
O13 Bi4 O14 62.6(4) 3 3 ?
O1 Bi4 O10 115.6(6) 2_564 2_574 ?
O11 Bi4 O10 143.0(5) 3 2_574 ?
O8 Bi4 O10 79.5(5) . 2_574 ?
O7 Bi4 O10 59.6(4) 2_574 2_574 ?
O13 Bi4 O10 100.8(4) 3 2_574 ?
O14 Bi4 O10 121.6(4) 3 2_574 ?
O8 Te1 O5 93.9(6) . . ?
O8 Te1 O2 85.4(6) . . ?
O5 Te1 O2 101.5(6) . . ?
O8 Te1 O9 90.3(6) . 2_564 ?
O5 Te1 O9 86.3(6) . 2_564 ?
O2 Te1 O9 171.3(6) . 2_564 ?
O8 Te1 O6 172.7(7) . . ?
O5 Te1 O6 90.3(6) . . ?
O2 Te1 O6 88.0(7) . . ?
O9 Te1 O6 95.9(7) 2_564 . ?
O8 Te1 O10 89.8(6) . 2_564 ?
O5 Te1 O10 164.7(6) . 2_564 ?
O2 Te1 O10 93.6(6) . 2_564 ?
O9 Te1 O10 78.8(6) 2_564 2_564 ?
O6 Te1 O10 87.7(6) . 2_564 ?
O8 Te1 Te2 89.7(5) . 2_564 ?
O5 Te1 Te2 125.9(5) . 2_564 ?
O2 Te1 Te2 132.6(4) . 2_564 ?
O9 Te1 Te2 39.7(5) 2_564 2_564 ?
O6 Te1 Te2 92.6(5) . 2_564 ?
O10 Te1 Te2 39.1(4) 2_564 2_564 ?
O8 Te1 Bi3 45.0(5) . . ?
O5 Te1 Bi3 98.5(5) . . ?
O2 Te1 Bi3 40.5(4) . . ?
O9 Te1 Bi3 135.1(4) 2_564 . ?
O6 Te1 Bi3 128.5(5) . . ?
O10 Te1 Bi3 94.7(4) 2_564 . ?
Te2 Te1 Bi3 120.31(5) 2_564 . ?
O8 Te1 Bi1 126.0(5) . . ?
O5 Te1 Bi1 98.7(4) . . ?
O2 Te1 Bi1 40.7(4) . . ?
O9 Te1 Bi1 142.5(5) 2_564 . ?
O6 Te1 Bi1 47.3(5) . . ?
O10 Te1 Bi1 91.0(4) 2_564 . ?
Te2 Te1 Bi1 121.67(5) 2_564 . ?
Bi3 Te1 Bi1 81.22(4) . . ?
O7 Te2 O4 100.4(6) . . ?
O7 Te2 O1 92.9(6) . . ?
O4 Te2 O1 88.2(7) . . ?
O7 Te2 O3 92.6(6) . . ?
O4 Te2 O3 84.8(6) . . ?
O1 Te2 O3 171.8(7) . . ?
O7 Te2 O10 85.6(6) . . ?
O4 Te2 O10 173.4(6) . . ?
O1 Te2 O10 94.3(7) . . ?
O3 Te2 O10 92.2(6) . . ?
O7 Te2 O9 163.3(6) . . ?
O4 Te2 O9 96.1(6) . . ?
O1 Te2 O9 90.4(6) . . ?
O3 Te2 O9 86.1(6) . . ?
O10 Te2 O9 77.8(6) . . ?
O7 Te2 Te1 125.4(4) . 2_565 ?
O4 Te2 Te1 134.1(4) . 2_565 ?
O1 Te2 Te1 92.6(5) . 2_565 ?
O3 Te2 Te1 89.1(5) . 2_565 ?
O10 Te2 Te1 39.8(4) . 2_565 ?
O9 Te2 Te1 38.0(4) . 2_565 ?
O7 Te2 Bi1 93.4(4) . . ?
O4 Te2 Bi1 41.0(4) . . ?
O1 Te2 Bi1 129.1(5) . . ?
O3 Te2 Bi1 44.4(5) . . ?
O10 Te2 Bi1 136.6(4) . . ?
O9 Te2 Bi1 97.2(4) . . ?
Te1 Te2 Bi1 122.89(5) 2_565 . ?
O13 I1 O15 99.3(6) 1_545 . ?
O13 I1 O11 99.8(7) 1_545 . ?
O15 I1 O11 99.1(7) . . ?
O16 I2 O14 104.7(7) . . ?
O16 I2 O12 95.2(7) . . ?
O14 I2 O12 98.7(6) . . ?
Bi2 Cl2 Bi1 122.4(2) 2_565 . ?
Te2 O1 Bi4 128.6(7) . 2_565 ?
Te2 O1 Bi3 99.0(7) . 1_545 ?
Bi4 O1 Bi3 102.1(5) 2_565 1_545 ?
Te1 O2 Bi3 106.9(6) . . ?
Te1 O2 Bi1 106.9(7) . . ?
Bi3 O2 Bi1 146.2(7) . . ?
Te2 O3 Bi2 128.4(8) . 2_575 ?
Te2 O3 Bi1 101.7(6) . . ?
Bi2 O3 Bi1 129.8(7) 2_575 . ?
Te2 O4 Bi1 106.9(6) . . ?
Te2 O4 Bi3 111.0(7) . 1_545 ?
Bi1 O4 Bi3 142.1(7) . 1_545 ?
Te1 O5 Bi1 138.1(8) . 1_565 ?
Te1 O5 Bi2 107.3(6) . . ?
Bi1 O5 Bi2 110.1(6) 1_565 . ?
Te1 O6 Bi2 127.6(7) . 1_545 ?
Te1 O6 Bi1 98.8(7) . . ?
Bi2 O6 Bi1 107.8(6) 1_545 . ?
Te2 O7 Bi3 142.8(8) . . ?
Te2 O7 Bi4 110.1(6) . 2_575 ?
Bi3 O7 Bi4 107.0(5) . 2_575 ?
Te1 O8 Bi4 129.7(8) . . ?
Te1 O8 Bi3 102.7(6) . . ?
Bi4 O8 Bi3 124.9(6) . . ?
Te1 O9 Te2 102.2(7) 2_565 . ?
Te1 O9 Bi2 104.6(6) 2_565 2_565 ?
Te2 O9 Bi2 149.8(7) . 2_565 ?
Te2 O10 Te1 101.1(7) . 2_565 ?
Te2 O10 Bi4 101.0(6) . 2_575 ?
Te1 O10 Bi4 154.1(7) 2_565 2_575 ?
I1 O11 Bi4 152.1(8) . 3_445 ?
I2 O12 Bi2 117.6(7) . 1_545 ?
I1 O13 Bi4 132.4(6) 1_565 3_445 ?
I2 O14 Bi4 120.5(7) . 3_445 ?
I1 O15 Bi1 124.3(7) . . ?
I2 O16 Bi2 128.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.691
_refine_diff_density_min         -2.998
_refine_diff_density_rms         0.462
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_preparation       'nonlinear optics'
