# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bww18230b
_database_code_depnum_ccdc_archive 'CCDC 1895809'
loop_
_audit_author_name
_audit_author_address
'Fengguang You'
;Technical institute of physics and chemistry, Chinese academy of sciences
China
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_audit_creation_date             2018-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(Cd8 F8 O12 Se4)'
_chemical_formula_sum            'Cd2 F2 O3 Se'
_chemical_formula_weight         389.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z'
8 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.8033(16)
_cell_length_b                   10.566(2)
_cell_length_c                   5.7294(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     472.39(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.9274
_exptl_absorpt_coefficient_mu    16.656
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2630
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.05
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                549
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -2.469
_refine_diff_density_rms         0.482
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0357P)²+3.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0830
_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. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.90392(6) 0.56933(4) 0.74878(7) 0.0065(2) Uani 1 d . . 1 . . .
Se2 Se 0.67501(10) 0.7500 0.35386(15) 0.0055(2) Uani 1 d . . 2 S T P
F3 F 0.6566(4) 0.5514(4) 0.9373(7) 0.0119(8) Uani 1 d . . 1 . . .
O4 O 0.5494(5) 0.6258(4) 0.4259(8) 0.0078(8) Uani 1 d . . 1 . . .
O5 O 0.8216(8) 0.7500 0.5788(13) 0.0119(13) Uani 1 d . . 2 S T P

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
Cd1 0.0048(3) 0.0074(3) 0.0073(3) 0.00077(14) 0.00053(13) 0.00018(14)
Se2 0.0064(4) 0.0044(4) 0.0056(4) 0.000 0.0008(3) 0.000
F3 0.0067(17) 0.0179(19) 0.011(2) 0.0021(16) -0.0011(13) -0.0017(13)
O4 0.0081(19) 0.0052(19) 0.010(2) -0.0010(16) 0.0032(16) -0.0025(16)
O5 0.013(3) 0.009(3) 0.014(3) 0.000 -0.008(2) 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
Cd1 F3 2.220(4) . ?
Cd1 F3 2.244(4) 2_664 ?
Cd1 F3 2.249(4) 6_657 ?
Cd1 O4 2.327(4) 2_665 ?
Cd1 O4 2.263(4) 6_657 ?
Cd1 O5 2.237(3) . ?
Se2 O4 1.689(4) 7_575 ?
Se2 O4 1.689(4) . ?
Se2 O5 1.723(6) . ?
F3 Cd1 2.244(4) 2_665 ?
F3 Cd1 2.249(4) 6_557 ?
O4 Cd1 2.263(4) 6_557 ?
O4 Cd1 2.327(4) 2_664 ?
O5 Cd1 2.237(3) 7_575 ?

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
F3 Cd1 F3 98.95(8) . 2_664 ?
F3 Cd1 F3 170.2(2) . 6_657 ?
F3 Cd1 F3 76.08(14) 2_664 6_657 ?
F3 Cd1 O4 82.88(15) 2_664 2_665 ?
F3 Cd1 O4 81.26(15) . 2_665 ?
F3 Cd1 O4 155.60(15) 2_664 6_657 ?
F3 Cd1 O4 89.71(15) 6_657 2_665 ?
F3 Cd1 O4 93.33(15) . 6_657 ?
F3 Cd1 O4 88.44(15) 6_657 6_657 ?
F3 Cd1 O5 92.0(2) . . ?
O4 Cd1 O4 78.23(16) 6_657 2_665 ?
O5 Cd1 F3 96.7(2) . 6_657 ?
O5 Cd1 F3 94.50(19) . 2_664 ?
O5 Cd1 O4 172.27(18) . 2_665 ?
O5 Cd1 O4 106.12(18) . 6_657 ?
O4 Se2 O4 102.0(3) . 7_575 ?
O4 Se2 O5 101.7(2) . . ?
O4 Se2 O5 101.7(2) 7_575 . ?
Cd1 F3 Cd1 128.21(17) . 2_665 ?
Cd1 F3 Cd1 103.92(14) 2_665 6_557 ?
Cd1 F3 Cd1 121.61(19) . 6_557 ?
Cd1 O4 Cd1 101.77(16) 6_557 2_664 ?
Se2 O4 Cd1 119.4(2) . 2_664 ?
Se2 O4 Cd1 134.2(2) . 6_557 ?
Cd1 O5 Cd1 117.1(3) 7_575 . ?
Se2 O5 Cd1 121.08(14) . . ?
Se2 O5 Cd1 121.08(14) . 7_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bww18231b
_database_code_depnum_ccdc_archive 'CCDC 1895810'
loop_
_audit_author_name
_audit_author_address
'Fengguang You'
;Technical institute of physics and chemistry, Chinese academy of sciences
China
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(F8 O12 Se4 Zn8)'
_chemical_formula_sum            'F2 O3 Se Zn2'
_chemical_formula_weight         295.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z'
8 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.2758(15)
_cell_length_b                   10.042(2)
_cell_length_c                   5.2562(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     384.03(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.3175
_cell_measurement_theta_min      2.0281
_exptl_absorpt_coefficient_mu    21.905
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2426
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         4.06
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                392
_reflns_number_total             393
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+3.0885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0622
_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. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se2 Se 0.68069(10) 0.2500 0.34866(13) 0.0043(2) Uani 1 d . . 2 S T P
Zn1 Zn 0.90767(8) 0.43242(6) 0.75072(10) 0.0027(2) Uani 1 d . . 1 . . .
F3 F 0.6591(4) 0.4545(3) 0.9298(6) 0.0049(6) Uani 1 d . . 1 . . .
O4 O 0.8339(7) 0.2500 0.6028(10) 0.0059(10) Uani 1 d . . 2 S T P
O5 O 0.5403(5) 0.1212(3) 0.4246(6) 0.0049(7) Uani 1 d . . 1 . . .

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
Se2 0.0047(4) 0.0029(4) 0.0052(4) 0.000 -0.0001(3) 0.000
Zn1 0.0021(4) 0.0021(3) 0.0038(3) -0.0002(2) 0.00037(19) 0.0000(2)
F3 0.0034(14) 0.0071(14) 0.0041(14) -0.0009(11) 0.0002(10) -0.0009(11)
O4 0.006(3) 0.004(2) 0.008(2) 0.000 -0.0007(19) 0.000
O5 0.0046(17) 0.0041(15) 0.0059(17) -0.0003(13) 0.0004(13) 0.0000(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
Se2 O4 1.740(5) . Y
Se2 O5 1.696(3) 7_565 Y
Se2 O5 1.696(3) . Y
Zn1 F3 2.073(3) 6_657 Y
Zn1 F3 2.051(3) . Y
Zn1 F3 2.090(3) 2_664 Y
Zn1 O4 2.061(3) . Y
Zn1 O5 2.138(4) 8_766 Y
Zn1 O5 2.033(3) 4_556 Y
F3 Zn1 2.090(3) 2_665 ?
F3 Zn1 2.073(3) 6_557 ?
O4 Zn1 2.061(2) 7_565 ?
O5 Zn1 2.033(3) 4_456 ?
O5 Zn1 2.138(4) 8_755 ?

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 Se2 O4 101.84(16) . . ?
O5 Se2 O4 101.84(16) 7_565 . ?
O5 Se2 O5 99.4(2) . 7_565 ?
F3 Zn1 F3 77.14(12) 6_657 2_664 Y
F3 Zn1 F3 167.63(17) . 6_657 Y
F3 Zn1 F3 96.12(7) . 2_664 Y
F3 Zn1 O4 92.28(17) . . Y
F3 Zn1 O5 84.54(12) 2_664 8_766 Y
F3 Zn1 O5 82.18(12) . 8_766 Y
F3 Zn1 O5 86.81(12) 6_657 8_766 Y
O4 Zn1 F3 96.76(15) . 2_664 Y
O4 Zn1 F3 98.77(17) . 6_657 Y
O4 Zn1 O5 174.42(17) . 8_766 Y
O5 Zn1 F3 89.64(13) 4_556 6_657 Y
O5 Zn1 F3 93.56(13) 4_556 . Y
O5 Zn1 F3 158.66(13) 4_556 2_664 Y
O5 Zn1 O4 101.82(16) 4_556 . Y
O5 Zn1 O5 77.99(15) 4_556 8_766 Y
Zn1 F3 Zn1 102.86(12) 6_557 2_665 ?
Zn1 F3 Zn1 129.34(14) . 2_665 ?
Zn1 F3 Zn1 123.82(14) . 6_557 ?
Se2 O4 Zn1 117.16(13) . 7_565 ?
Se2 O4 Zn1 117.16(13) . . ?
Zn1 O4 Zn1 125.4(3) . 7_565 ?
Se2 O5 Zn1 133.28(19) . 4_456 ?
Se2 O5 Zn1 117.96(17) . 8_755 ?
Zn1 O5 Zn1 102.01(15) 4_456 8_755 ?

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
F3 Zn1 F3 Zn1 102.1(4) 6_657 . . 6_557 Y
F3 Zn1 F3 Zn1 -51.6(4) 6_657 . . 2_665 Y
F3 Zn1 F3 Zn1 -107.8(2) 2_664 . . 2_665 Y
F3 Zn1 F3 Zn1 45.82(10) 2_664 . . 6_557 Y
F3 Zn1 O4 Se2 75.0(3) . . . . ?
F3 Zn1 O4 Se2 -21.5(3) 2_664 . . . ?
F3 Zn1 O4 Se2 -99.5(3) 6_657 . . . ?
F3 Zn1 O4 Zn1 86.4(3) 6_657 . . 7_565 Y
F3 Zn1 O4 Zn1 -99.2(3) . . . 7_565 Y
F3 Zn1 O4 Zn1 164.4(3) 2_664 . . 7_565 Y
O4 Se2 O5 Zn1 47.5(3) . . . 4_456 ?
O4 Se2 O5 Zn1 -97.9(2) . . . 8_755 ?
O4 Zn1 F3 Zn1 -51.2(2) . . . 6_557 Y
O4 Zn1 F3 Zn1 155.2(2) . . . 2_665 Y
O5 Se2 O4 Zn1 -138.5(3) . . . . ?
O5 Se2 O4 Zn1 138.5(3) 7_565 . . 7_565 ?
O5 Se2 O4 Zn1 -36.1(3) 7_565 . . . ?
O5 Se2 O4 Zn1 36.1(3) . . . 7_565 ?
O5 Se2 O5 Zn1 -56.8(3) 7_565 . . 4_456 ?
O5 Se2 O5 Zn1 157.80(7) 7_565 . . 8_755 ?
O5 Zn1 F3 Zn1 53.2(2) 4_556 . . 2_665 Y
O5 Zn1 F3 Zn1 -153.22(19) 4_556 . . 6_557 Y
O5 Zn1 F3 Zn1 129.43(18) 8_766 . . 6_557 Y
O5 Zn1 F3 Zn1 -24.17(19) 8_766 . . 2_665 Y
O5 Zn1 O4 Se2 81.6(17) 8_766 . . . ?
O5 Zn1 O4 Se2 169.1(3) 4_556 . . . ?
O5 Zn1 O4 Zn1 -5.1(3) 4_556 . . 7_565 Y
O5 Zn1 O4 Zn1 -92.5(16) 8_766 . . 7_565 Y

_olex2_submission_special_instructions 'No special instructions were received'
