# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1848102'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Cl Co H2 O7 Se2'
_chemical_formula_weight         575.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0563(5)
_cell_length_b                   7.5815(2)
_cell_length_c                   14.9961(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1598.10(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    985
_cell_measurement_theta_min      5.797
_cell_measurement_theta_max      55.044

_exptl_crystal_description       plate-shaped
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.782
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   0.003
_exptl_transmission_factor_max   0.035
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    33.508
_shelx_estimated_absorpt_T_min   0.057
_shelx_estimated_absorpt_T_max   0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46635
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1839
_reflns_number_gt                1771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+3.1502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00230(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1839
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_ref         0.0307
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_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 -0.16578(2) 0.10397(2) -0.29426(2) 0.00807(5) Uani 1 1 d . . . . .
Se1 Se 0.04761(2) 0.19382(4) -0.21811(2) 0.00865(7) Uani 1 1 d . . . . .
Se2 Se -0.19330(2) 0.36436(4) -0.46325(2) 0.00861(7) Uani 1 1 d . . . . .
Co1 Co 0.04586(3) 0.39141(5) -0.41496(3) 0.00817(9) Uani 1 1 d . . . . .
Cl1 Cl -0.21029(5) -0.15779(10) -0.15308(5) 0.01626(15) Uani 1 1 d . . . . .
O1 O -0.01717(15) 0.2600(3) -0.30926(13) 0.0129(4) Uani 1 1 d . . . . .
O2 O -0.08721(14) 0.4681(3) -0.47287(13) 0.0124(4) Uani 1 1 d . . . . .
O3 O -0.04700(15) 0.1198(3) -0.16009(14) 0.0108(4) Uani 1 1 d . . . . .
O4 O -0.28009(16) -0.0925(3) -0.35352(14) 0.0165(5) Uani 1 1 d . . . . .
O5 O 0.06522(17) 0.3910(3) -0.16489(15) 0.0157(5) Uani 1 1 d . . . . .
O6 O -0.16043(16) 0.1515(3) -0.44394(14) 0.0138(4) Uani 1 1 d . . . . .
O7 O 0.06420(19) 0.1584(3) -0.48261(15) 0.0225(5) Uani 1 1 d . . . . .
H1 H 0.0562 0.1374 -0.5369 0.034 Uiso 1 1 d R U . . .
H2 H 0.1033 0.0848 -0.4641 0.034 Uiso 1 1 d R 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 2.232(2) 4_544 ?
Bi1 O6 2.275(2) . ?
Bi1 O4 2.364(2) . ?
Bi1 O1 2.411(2) . ?
Bi1 O4 2.582(2) 7_565 ?
Bi1 O3 2.617(2) . ?
Bi1 Cl1 2.9686(7) . ?
Bi1 Se2 3.2355(3) . ?
Se1 O3 1.685(2) . ?
Se1 O5 1.713(2) . ?
Se1 O1 1.717(2) . ?
Se2 O2 1.6920(19) . ?
Se2 O6 1.703(2) . ?
Se2 O4 1.719(2) 7_565 ?
Co1 O7 2.053(2) . ?
Co1 O3 2.065(2) 4_554 ?
Co1 O1 2.071(2) . ?
Co1 O2 2.0741(19) 5_564 ?
Co1 O2 2.143(2) . ?
Co1 Cl1 2.5538(8) 4_554 ?
Cl1 Co1 2.5539(8) 4_544 ?
O2 Co1 2.0741(19) 5_564 ?
O3 Co1 2.065(2) 4_544 ?
O4 Se2 1.719(2) 7 ?
O4 Bi1 2.582(2) 7 ?
O5 Bi1 2.232(2) 4_554 ?
O7 H1 0.8367 . ?
O7 H2 0.8310 . ?

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 O6 79.80(8) 4_544 . ?
O5 Bi1 O4 82.62(9) 4_544 . ?
O6 Bi1 O4 75.60(8) . . ?
O5 Bi1 O1 77.32(8) 4_544 . ?
O6 Bi1 O1 78.55(7) . . ?
O4 Bi1 O1 149.63(7) . . ?
O5 Bi1 O4 137.49(7) 4_544 7_565 ?
O6 Bi1 O4 61.89(7) . 7_565 ?
O4 Bi1 O4 103.40(5) . 7_565 ?
O1 Bi1 O4 77.64(7) . 7_565 ?
O5 Bi1 O3 80.80(7) 4_544 . ?
O6 Bi1 O3 136.91(7) . . ?
O4 Bi1 O3 138.71(7) . . ?
O1 Bi1 O3 59.77(6) . . ?
O4 Bi1 O3 114.31(7) 7_565 . ?
O5 Bi1 Cl1 81.12(6) 4_544 . ?
O6 Bi1 Cl1 144.76(6) . . ?
O4 Bi1 Cl1 72.77(5) . . ?
O1 Bi1 Cl1 125.24(5) . . ?
O4 Bi1 Cl1 141.20(5) 7_565 . ?
O3 Bi1 Cl1 67.47(5) . . ?
O5 Bi1 Se2 107.59(6) 4_544 . ?
O6 Bi1 Se2 30.04(5) . . ?
O4 Bi1 Se2 90.50(5) . . ?
O1 Bi1 Se2 74.41(5) . . ?
O4 Bi1 Se2 31.93(5) 7_565 . ?
O3 Bi1 Se2 130.57(4) . . ?
Cl1 Bi1 Se2 160.269(16) . . ?
O3 Se1 O5 99.44(10) . . ?
O3 Se1 O1 95.14(10) . . ?
O5 Se1 O1 101.11(11) . . ?
O2 Se2 O6 102.46(10) . . ?
O2 Se2 O4 100.65(11) . 7_565 ?
O6 Se2 O4 94.40(10) . 7_565 ?
O2 Se2 Bi1 104.18(7) . . ?
O6 Se2 Bi1 41.96(7) . . ?
O4 Se2 Bi1 52.59(7) 7_565 . ?
O7 Co1 O3 171.72(9) . 4_554 ?
O7 Co1 O1 91.02(9) . . ?
O3 Co1 O1 89.41(8) 4_554 . ?
O7 Co1 O2 90.35(9) . 5_564 ?
O3 Co1 O2 90.52(8) 4_554 5_564 ?
O1 Co1 O2 170.95(8) . 5_564 ?
O7 Co1 O2 98.21(9) . . ?
O3 Co1 O2 90.01(8) 4_554 . ?
O1 Co1 O2 93.86(8) . . ?
O2 Co1 O2 77.09(8) 5_564 . ?
O7 Co1 Cl1 87.60(7) . 4_554 ?
O3 Co1 Cl1 84.13(6) 4_554 4_554 ?
O1 Co1 Cl1 90.64(6) . 4_554 ?
O2 Co1 Cl1 98.36(6) 5_564 4_554 ?
O2 Co1 Cl1 172.58(6) . 4_554 ?
Co1 Cl1 Bi1 89.80(2) 4_544 . ?
Se1 O1 Co1 121.52(11) . . ?
Se1 O1 Bi1 104.00(9) . . ?
Co1 O1 Bi1 132.69(9) . . ?
Se2 O2 Co1 123.70(11) . 5_564 ?
Se2 O2 Co1 127.50(11) . . ?
Co1 O2 Co1 102.91(8) 5_564 . ?
Se1 O3 Co1 123.66(11) . 4_544 ?
Se1 O3 Bi1 97.00(9) . . ?
Co1 O3 Bi1 112.67(8) 4_544 . ?
Se2 O4 Bi1 128.89(11) 7 . ?
Se2 O4 Bi1 95.48(9) 7 7 ?
Bi1 O4 Bi1 129.23(9) . 7 ?
Se1 O5 Bi1 126.52(12) . 4_554 ?
Se2 O6 Bi1 108.00(10) . . ?
Co1 O7 H1 128.9 . . ?
Co1 O7 H2 119.7 . . ?
H1 O7 H2 106.7 . . ?

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
O3 Se1 O1 Co1 175.02(13) . . . . ?
O5 Se1 O1 Co1 74.34(15) . . . . ?
O3 Se1 O1 Bi1 -18.43(11) . . . . ?
O5 Se1 O1 Bi1 -119.11(10) . . . . ?
O6 Se2 O2 Co1 121.85(13) . . . 5_564 ?
O4 Se2 O2 Co1 -141.16(13) 7_565 . . 5_564 ?
Bi1 Se2 O2 Co1 165.00(10) . . . 5_564 ?
O6 Se2 O2 Co1 -26.37(16) . . . . ?
O4 Se2 O2 Co1 70.61(15) 7_565 . . . ?
Bi1 Se2 O2 Co1 16.77(14) . . . . ?
O5 Se1 O3 Co1 -118.03(14) . . . 4_544 ?
O1 Se1 O3 Co1 139.78(13) . . . 4_544 ?
O5 Se1 O3 Bi1 118.72(9) . . . . ?
O1 Se1 O3 Bi1 16.54(10) . . . . ?
O3 Se1 O5 Bi1 -171.86(14) . . . 4_554 ?
O1 Se1 O5 Bi1 -74.66(16) . . . 4_554 ?
O2 Se2 O6 Bi1 97.44(11) . . . . ?
O4 Se2 O6 Bi1 -4.50(12) 7_565 . . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1848103'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Cl H2 Ni O7 Se2'
_chemical_formula_weight         575.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0827(4)
_cell_length_b                   7.5752(2)
_cell_length_c                   14.8604(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1585.30(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1883
_cell_measurement_theta_min      6.2
_cell_measurement_theta_max      54.981

_exptl_crystal_description       plate-shaped
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.819
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   0.003
_exptl_transmission_factor_max   0.033
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    34.061
_shelx_estimated_absorpt_T_min   0.056
_shelx_estimated_absorpt_T_max   0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36315
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1819
_reflns_number_gt                1772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+4.6921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00703(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1819
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0129
_refine_ls_wR_factor_ref         0.0333
_refine_ls_wR_factor_gt          0.0330
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_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 -0.16585(2) 0.39315(2) -0.29221(2) 0.00641(6) Uani 1 1 d . . . . .
Se1 Se -0.19269(2) 0.13077(4) -0.46194(2) 0.00724(8) Uani 1 1 d . . . . .
Se2 Se 0.04743(2) 0.30352(4) -0.21876(2) 0.00672(8) Uani 1 1 d . . . . .
Ni1 Ni 0.04321(3) 0.10339(5) -0.41464(3) 0.00604(9) Uani 1 1 d . . . . .
Cl1 Cl -0.20399(5) 0.65700(11) -0.14857(5) 0.01386(15) Uani 1 1 d . . . . .
O1 O -0.01910(16) 0.2343(3) -0.30874(14) 0.0096(4) Uani 1 1 d . . . . .
O2 O -0.08638(15) 0.0277(3) -0.47101(14) 0.0099(4) Uani 1 1 d . . . . .
O3 O -0.21884(17) 0.0870(3) -0.35114(16) 0.0150(5) Uani 1 1 d . . . . .
O4 O -0.16081(16) 0.3447(3) -0.44267(16) 0.0121(5) Uani 1 1 d . . . . .
O5 O -0.04643(16) 0.3756(3) -0.15848(15) 0.0093(4) Uani 1 1 d . . . . .
O6 O -0.06772(18) 0.6073(3) -0.33534(16) 0.0135(5) Uani 1 1 d . . . . .
O7 O 0.0520(2) 0.3361(3) -0.48082(17) 0.0252(6) Uani 1 1 d . . . . .
H1 H 0.0487 0.3428 -0.5363 0.038 Uiso 1 1 d R U . . .
H2 H 0.0810 0.4309 -0.4746 0.038 Uiso 1 1 d R 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 O6 2.225(2) . ?
Bi1 O4 2.267(2) . ?
Bi1 O3 2.358(2) 7_565 ?
Bi1 O1 2.404(2) . ?
Bi1 O3 2.589(2) . ?
Bi1 O5 2.607(2) . ?
Bi1 Cl1 2.9731(8) . ?
Bi1 Se1 3.2335(3) . ?
Bi1 Se2 3.2671(3) . ?
Se1 O2 1.694(2) . ?
Se1 O4 1.706(2) . ?
Se1 O3 1.719(2) . ?
Se2 O5 1.688(2) . ?
Se2 O6 1.714(2) 4_544 ?
Se2 O1 1.715(2) . ?
Ni1 O7 2.022(2) . ?
Ni1 O5 2.039(2) 4_544 ?
Ni1 O1 2.057(2) . ?
Ni1 O2 2.060(2) 5_554 ?
Ni1 O2 2.088(2) . ?
Ni1 Cl1 2.4848(9) 4_544 ?
Cl1 Ni1 2.4848(9) 4_554 ?
O2 Ni1 2.060(2) 5_554 ?
O3 Bi1 2.358(2) 7 ?
O5 Ni1 2.039(2) 4_554 ?
O6 Se2 1.714(2) 4_554 ?
O7 H1 0.8272 . ?
O7 H2 0.8312 . ?

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
O6 Bi1 O4 79.31(9) . . ?
O6 Bi1 O3 82.33(9) . 7_565 ?
O4 Bi1 O3 75.88(8) . 7_565 ?
O6 Bi1 O1 78.56(9) . . ?
O4 Bi1 O1 77.95(8) . . ?
O3 Bi1 O1 149.97(8) 7_565 . ?
O6 Bi1 O3 137.27(8) . . ?
O4 Bi1 O3 61.99(8) . . ?
O3 Bi1 O3 103.52(5) 7_565 . ?
O1 Bi1 O3 76.40(8) . . ?
O6 Bi1 O5 81.72(8) . . ?
O4 Bi1 O5 136.34(8) . . ?
O3 Bi1 O5 139.39(7) 7_565 . ?
O1 Bi1 O5 59.86(7) . . ?
O3 Bi1 O5 113.47(8) . . ?
O6 Bi1 Cl1 80.15(6) . . ?
O4 Bi1 Cl1 145.34(6) . . ?
O3 Bi1 Cl1 73.95(6) 7_565 . ?
O1 Bi1 Cl1 124.42(5) . . ?
O3 Bi1 Cl1 142.47(5) . . ?
O5 Bi1 Cl1 66.64(5) . . ?
O6 Bi1 Se1 107.22(6) . . ?
O4 Bi1 Se1 30.09(6) . . ?
O3 Bi1 Se1 90.72(6) 7_565 . ?
O1 Bi1 Se1 73.32(5) . . ?
O3 Bi1 Se1 31.98(5) . . ?
O5 Bi1 Se1 129.70(5) . . ?
Cl1 Bi1 Se1 162.203(16) . . ?
O6 Bi1 Se2 71.15(7) . . ?
O4 Bi1 Se2 105.49(6) . . ?
O3 Bi1 Se2 152.45(6) 7_565 . ?
O1 Bi1 Se2 30.66(5) . . ?
O3 Bi1 Se2 101.06(6) . . ?
O5 Bi1 Se2 30.87(5) . . ?
Cl1 Bi1 Se2 93.783(16) . . ?
Se1 Bi1 Se2 103.904(8) . . ?
O2 Se1 O4 102.63(11) . . ?
O2 Se1 O3 100.18(11) . . ?
O4 Se1 O3 94.52(11) . . ?
O2 Se1 Bi1 104.01(7) . . ?
O4 Se1 Bi1 41.78(8) . . ?
O3 Se1 Bi1 52.88(8) . . ?
O5 Se2 O6 99.34(11) . 4_544 ?
O5 Se2 O1 94.87(11) . . ?
O6 Se2 O1 101.06(12) 4_544 . ?
O5 Se2 Bi1 52.41(8) . . ?
O6 Se2 Bi1 119.36(9) 4_544 . ?
O1 Se2 Bi1 45.63(7) . . ?
O7 Ni1 O5 174.33(11) . 4_544 ?
O7 Ni1 O1 88.74(10) . . ?
O5 Ni1 O1 90.56(9) 4_544 . ?
O7 Ni1 O2 90.06(10) . 5_554 ?
O5 Ni1 O2 91.43(9) 4_544 5_554 ?
O1 Ni1 O2 171.71(9) . 5_554 ?
O7 Ni1 O2 95.60(11) . . ?
O5 Ni1 O2 90.06(9) 4_544 . ?
O1 Ni1 O2 93.81(8) . . ?
O2 Ni1 O2 78.15(9) 5_554 . ?
O7 Ni1 Cl1 89.17(9) . 4_544 ?
O5 Ni1 Cl1 85.21(7) 4_544 4_544 ?
O1 Ni1 Cl1 91.19(6) . 4_544 ?
O2 Ni1 Cl1 96.99(6) 5_554 4_544 ?
O2 Ni1 Cl1 173.15(6) . 4_544 ?
Ni1 Cl1 Bi1 89.82(2) 4_554 . ?
Se2 O1 Ni1 120.73(12) . . ?
Se2 O1 Bi1 103.71(10) . . ?
Ni1 O1 Bi1 133.34(10) . . ?
Se1 O2 Ni1 123.28(11) . 5_554 ?
Se1 O2 Ni1 127.88(12) . . ?
Ni1 O2 Ni1 101.85(9) 5_554 . ?
Se1 O3 Bi1 128.55(12) . 7 ?
Se1 O3 Bi1 95.14(10) . . ?
Bi1 O3 Bi1 129.10(10) 7 . ?
Se1 O4 Bi1 108.13(12) . . ?
Se2 O5 Ni1 122.63(12) . 4_554 ?
Se2 O5 Bi1 96.73(9) . . ?
Ni1 O5 Bi1 112.18(9) 4_554 . ?
Se2 O6 Bi1 126.92(13) 4_554 . ?
Ni1 O7 H1 122.3 . . ?
Ni1 O7 H2 136.8 . . ?
H1 O7 H2 94.9 . . ?

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
O5 Se2 O1 Ni1 -174.82(14) . . . . ?
O6 Se2 O1 Ni1 -74.30(15) 4_544 . . . ?
Bi1 Se2 O1 Ni1 165.2(2) . . . . ?
O5 Se2 O1 Bi1 19.98(11) . . . . ?
O6 Se2 O1 Bi1 120.51(11) 4_544 . . . ?
O4 Se1 O2 Ni1 -119.28(15) . . . 5_554 ?
O3 Se1 O2 Ni1 143.70(14) . . . 5_554 ?
Bi1 Se1 O2 Ni1 -162.25(11) . . . 5_554 ?
O4 Se1 O2 Ni1 25.99(17) . . . . ?
O3 Se1 O2 Ni1 -71.03(16) . . . . ?
Bi1 Se1 O2 Ni1 -16.98(15) . . . . ?
O2 Se1 O3 Bi1 -108.25(17) . . . 7 ?
O4 Se1 O3 Bi1 148.04(16) . . . 7 ?
Bi1 Se1 O3 Bi1 151.8(2) . . . 7 ?
O2 Se1 O3 Bi1 99.94(10) . . . . ?
O4 Se1 O3 Bi1 -3.77(11) . . . . ?
O2 Se1 O4 Bi1 -96.98(11) . . . . ?
O3 Se1 O4 Bi1 4.51(13) . . . . ?
O6 Se2 O5 Ni1 118.18(15) 4_544 . . 4_554 ?
O1 Se2 O5 Ni1 -139.75(14) . . . 4_554 ?
Bi1 Se2 O5 Ni1 -121.79(16) . . . 4_554 ?
O6 Se2 O5 Bi1 -120.02(10) 4_544 . . . ?
O1 Se2 O5 Bi1 -17.96(10) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1848104'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Cl Cu H2 O7 Se2'
_chemical_formula_weight         579.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.5757(5)
_cell_length_b                   7.3706(2)
_cell_length_c                   14.6563(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1574.55(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2469
_cell_measurement_theta_min      5.559
_cell_measurement_theta_max      62.281

_exptl_crystal_description       plate-shaped
_exptl_crystal_colour            sky-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.893
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   0.003
_exptl_transmission_factor_max   0.031
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    34.604
_shelx_estimated_absorpt_T_min   0.055
_shelx_estimated_absorpt_T_max   0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45541
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.780
_diffrn_reflns_theta_max         31.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2469
_reflns_number_gt                2274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+5.3235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00190(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2469
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_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 -0.16688(2) 0.89344(2) -0.19965(2) 0.00984(10) Uani 1 1 d . . . . .
Se1 Se -0.19203(4) 0.62156(6) -0.02541(3) 0.01084(13) Uani 1 1 d . . . . .
Se2 Se 0.04315(3) 0.80872(6) -0.28621(3) 0.00976(12) Uani 1 1 d . . . . .
Cu1 Cu -0.04636(5) 0.38935(7) 0.08931(4) 0.01031(14) Uani 1 1 d . . . . .
Cl1 Cl -0.28304(9) 0.66772(18) -0.33156(9) 0.0192(3) Uani 1 1 d . . . . .
O1 O -0.0934(2) 0.5016(5) -0.0234(2) 0.0149(7) Uani 1 1 d . . . . .
O2 O -0.0513(3) 0.8797(4) -0.3431(3) 0.0118(7) Uani 1 1 d . . . . .
O3 O -0.0167(3) 0.7272(5) -0.1943(2) 0.0119(7) Uani 1 1 d . . . . .
O4 O -0.2236(3) 0.5828(6) -0.1372(3) 0.0192(8) Uani 1 1 d . . . . .
O5 O -0.0660(3) 1.1123(5) -0.1558(3) 0.0163(8) Uani 1 1 d . . . . .
O6 O -0.1548(3) 0.8371(5) -0.0466(3) 0.0159(7) Uani 1 1 d . . . . .
O7 O -0.0593(4) 0.1525(6) 0.0302(3) 0.0329(11) Uani 1 1 d . . . . .
H1 H -0.0793 0.0528 0.0506 0.049 Uiso 1 1 d R U . . .
H2 H -0.0454 0.1408 -0.0256 0.049 Uiso 1 1 d R 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 2.275(4) . ?
Bi1 O6 2.288(4) . ?
Bi1 O4 2.310(4) 7_565 ?
Bi1 O3 2.510(4) . ?
Bi1 O4 2.601(4) . ?
Bi1 O2 2.696(4) . ?
Bi1 Cl1 2.8908(13) 7_565 ?
Bi1 Cl1 3.0613(13) . ?
Bi1 Se1 3.2667(5) . ?
Se1 O1 1.688(3) . ?
Se1 O6 1.708(4) . ?
Se1 O4 1.725(4) . ?
Se2 O2 1.693(4) . ?
Se2 O5 1.711(4) 4_544 ?
Se2 O3 1.714(3) . ?
Cu1 O7 1.958(4) . ?
Cu1 O2 1.971(3) 8_576 ?
Cu1 O1 1.971(3) . ?
Cu1 O3 1.987(3) 5_565 ?
Cu1 O1 2.394(4) 5_565 ?
Cl1 Bi1 2.8909(13) 7 ?
O1 Cu1 2.394(4) 5_565 ?
O2 Cu1 1.971(3) 8_575 ?
O3 Cu1 1.987(3) 5_565 ?
O4 Bi1 2.310(4) 7 ?
O5 Se2 1.711(4) 4_554 ?
O7 H1 0.8443 . ?
O7 H2 0.8477 . ?

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 O6 78.57(14) . . ?
O5 Bi1 O4 84.62(17) . 7_565 ?
O6 Bi1 O4 76.96(14) . 7_565 ?
O5 Bi1 O3 76.91(14) . . ?
O6 Bi1 O3 79.24(12) . . ?
O4 Bi1 O3 152.29(13) 7_565 . ?
O5 Bi1 O4 136.90(13) . . ?
O6 Bi1 O4 61.29(12) . . ?
O4 Bi1 O4 99.94(9) 7_565 . ?
O3 Bi1 O4 80.59(13) . . ?
O5 Bi1 O2 80.97(13) . . ?
O6 Bi1 O2 135.19(13) . . ?
O4 Bi1 O2 139.79(12) 7_565 . ?
O3 Bi1 O2 57.40(11) . . ?
O4 Bi1 O2 116.11(12) . . ?
O5 Bi1 Cl1 81.73(10) . 7_565 ?
O6 Bi1 Cl1 143.32(10) . 7_565 ?
O4 Bi1 Cl1 70.62(10) 7_565 7_565 ?
O3 Bi1 Cl1 125.63(8) . 7_565 ?
O4 Bi1 Cl1 140.43(9) . 7_565 ?
O2 Bi1 Cl1 70.28(8) . 7_565 ?
O5 Bi1 Cl1 157.07(11) . . ?
O6 Bi1 Cl1 124.28(10) . . ?
O4 Bi1 Cl1 101.34(12) 7_565 . ?
O3 Bi1 Cl1 103.70(9) . . ?
O4 Bi1 Cl1 64.41(9) . . ?
O2 Bi1 Cl1 80.37(8) . . ?
Cl1 Bi1 Cl1 79.52(3) 7_565 . ?
O5 Bi1 Se1 106.66(10) . . ?
O6 Bi1 Se1 29.66(9) . . ?
O4 Bi1 Se1 89.04(10) 7_565 . ?
O3 Bi1 Se1 76.93(8) . . ?
O4 Bi1 Se1 31.69(9) . . ?
O2 Bi1 Se1 131.05(7) . . ?
Cl1 Bi1 Se1 157.43(3) 7_565 . ?
Cl1 Bi1 Se1 95.64(3) . . ?
O1 Se1 O6 102.69(19) . . ?
O1 Se1 O4 99.04(19) . . ?
O6 Se1 O4 93.80(19) . . ?
O1 Se1 Bi1 103.86(12) . . ?
O6 Se1 Bi1 41.53(13) . . ?
O4 Se1 Bi1 52.36(13) . . ?
O2 Se2 O5 100.09(18) . 4_544 ?
O2 Se2 O3 94.70(17) . . ?
O5 Se2 O3 101.1(2) 4_544 . ?
O7 Cu1 O2 171.5(2) . 8_576 ?
O7 Cu1 O1 88.28(18) . . ?
O2 Cu1 O1 92.62(15) 8_576 . ?
O7 Cu1 O3 90.10(18) . 5_565 ?
O2 Cu1 O3 90.07(16) 8_576 5_565 ?
O1 Cu1 O3 172.45(15) . 5_565 ?
O7 Cu1 O1 101.71(19) . 5_565 ?
O2 Cu1 O1 86.78(14) 8_576 5_565 ?
O1 Cu1 O1 79.46(14) . 5_565 ?
O3 Cu1 O1 93.66(13) 5_565 5_565 ?
Bi1 Cl1 Bi1 95.59(4) 7 . ?
Se1 O1 Cu1 122.08(19) . . ?
Se1 O1 Cu1 122.81(18) . 5_565 ?
Cu1 O1 Cu1 100.54(14) . 5_565 ?
Se2 O2 Cu1 119.01(19) . 8_575 ?
Se2 O2 Bi1 97.79(17) . . ?
Cu1 O2 Bi1 112.47(15) 8_575 . ?
Se2 O3 Cu1 121.7(2) . 5_565 ?
Se2 O3 Bi1 104.36(16) . . ?
Cu1 O3 Bi1 129.69(16) 5_565 . ?
Se1 O4 Bi1 131.4(2) . 7 ?
Se1 O4 Bi1 95.95(17) . . ?
Bi1 O4 Bi1 127.74(16) 7 . ?
Se2 O5 Bi1 125.8(2) 4_554 . ?
Se1 O6 Bi1 108.82(18) . . ?
Cu1 O7 H1 130.7 . . ?
Cu1 O7 H2 119.6 . . ?
H1 O7 H2 109.6 . . ?

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
O6 Se1 O1 Cu1 112.5(2) . . . . ?
O4 Se1 O1 Cu1 -151.5(2) . . . . ?
Bi1 Se1 O1 Cu1 155.16(18) . . . . ?
O6 Se1 O1 Cu1 -18.9(2) . . . 5_565 ?
O4 Se1 O1 Cu1 77.1(2) . . . 5_565 ?
Bi1 Se1 O1 Cu1 23.8(2) . . . 5_565 ?
O5 Se2 O2 Cu1 -116.9(2) 4_544 . . 8_575 ?
O3 Se2 O2 Cu1 140.9(2) . . . 8_575 ?
O5 Se2 O2 Bi1 121.99(16) 4_544 . . . ?
O3 Se2 O2 Bi1 19.81(16) . . . . ?
O2 Se2 O3 Cu1 179.3(2) . . . 5_565 ?
O5 Se2 O3 Cu1 78.1(3) 4_544 . . 5_565 ?
O2 Se2 O3 Bi1 -21.86(18) . . . . ?
O5 Se2 O3 Bi1 -123.12(18) 4_544 . . . ?
O1 Se1 O4 Bi1 103.7(3) . . . 7 ?
O6 Se1 O4 Bi1 -152.8(3) . . . 7 ?
Bi1 Se1 O4 Bi1 -155.7(4) . . . 7 ?
O1 Se1 O4 Bi1 -100.58(18) . . . . ?
O6 Se1 O4 Bi1 2.92(19) . . . . ?
O1 Se1 O6 Bi1 96.67(19) . . . . ?
O4 Se1 O6 Bi1 -3.5(2) . . . . ?

_refine_diff_density_max         2.394
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.409

