# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Ga2(TeO3)(SO4)(OH)2
_database_code_depnum_ccdc_archive 'CCDC 2082896'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 Ga2 O9 S Te'
_chemical_formula_weight         445.12

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P 21/m'

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

_cell_length_a                   4.9825(7)
_cell_length_b                   9.7519(12)
_cell_length_c                   6.9741(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.550(12)
_cell_angle_gamma                90.00
_cell_volume                     338.21(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.97(17)
_cell_measurement_reflns_used    1085
_cell_measurement_theta_min      3.5500
_cell_measurement_theta_max      29.6290

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    12.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99.97(17)
_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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2714
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         28.26
_reflns_number_total             880
_reflns_number_gt                746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0326P)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         880
_refine_ls_number_parameters     67
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.048
_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
Te1 Te 0.30894(11) 0.2500 0.69058(8) 0.00429(18) Uani 1 2 d S . .
Ga1 Ga -0.25902(13) 0.07729(7) 0.44221(9) 0.00462(19) Uani 1 1 d . . .
S1 S -0.0377(4) 0.2500 0.0988(3) 0.0057(4) Uani 1 2 d S . .
O3 O -0.4301(9) 0.0186(4) 0.6780(6) 0.0058(9) Uani 1 1 d U . .
H3A H -0.3780 0.0325 0.8069 0.007 Uiso 1 1 calc R . .
O5 O -0.1198(12) 0.2500 -0.1033(9) 0.0086(13) Uani 1 2 d S . .
O1 O 0.0943(9) 0.1107(4) 0.5694(6) 0.0065(9) Uani 1 1 d U . .
O2 O -0.4306(12) 0.2500 0.4933(8) 0.0048(12) Uani 1 2 d SU . .
O4 O -0.1528(10) 0.1263(4) 0.1890(6) 0.0150(11) Uani 1 1 d . . .
O6 O 0.2512(15) 0.2500 0.1284(10) 0.0279(19) Uani 1 2 d S . .


_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
Te1 O1 1.895(4) . ?
Te1 O1 1.895(4) 4_565 ?
Te1 O2 1.949(6) 1_655 ?
Ga1 O2 1.932(3) . ?
Ga1 O4 1.935(4) . ?
Ga1 O1 1.949(4) . ?
Ga1 O3 1.953(4) 3_456 ?
Ga1 O3 1.983(4) . ?
Ga1 O1 2.012(4) 3_556 ?
Ga1 Ga1 2.9880(14) 3_456 ?
S1 O6 1.441(7) . ?
S1 O5 1.443(6) . ?
S1 O4 1.491(5) 4_565 ?
S1 O4 1.491(5) . ?
O3 Ga1 1.953(4) 3_456 ?
O1 Ga1 2.012(4) 3_556 ?
O2 Ga1 1.932(3) 4_565 ?
O2 Te1 1.949(6) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 O1 91.6(2) . 4_565 ?
O1 Te1 O2 93.85(17) . 1_655 ?
O1 Te1 O2 93.85(17) 4_565 1_655 ?
O2 Ga1 O4 95.9(2) . . ?
O2 Ga1 O1 99.7(2) . . ?
O4 Ga1 O1 94.8(2) . . ?
O2 Ga1 O3 98.5(2) . 3_456 ?
O4 Ga1 O3 88.91(19) . 3_456 ?
O1 Ga1 O3 160.96(18) . 3_456 ?
O2 Ga1 O3 83.2(2) . . ?
O4 Ga1 O3 169.81(19) . . ?
O1 Ga1 O3 95.36(18) . . ?
O3 Ga1 O3 81.22(18) 3_456 . ?
O2 Ga1 O1 171.1(2) . 3_556 ?
O4 Ga1 O1 93.04(18) . 3_556 ?
O1 Ga1 O1 79.12(18) . 3_556 ?
O3 Ga1 O1 82.04(17) 3_456 3_556 ?
O3 Ga1 O1 88.14(17) . 3_556 ?
O2 Ga1 Ga1 91.03(16) . 3_456 ?
O4 Ga1 Ga1 129.85(15) . 3_456 ?
O1 Ga1 Ga1 132.84(13) . 3_456 ?
O3 Ga1 Ga1 40.98(13) 3_456 3_456 ?
O3 Ga1 Ga1 40.24(12) . 3_456 ?
O1 Ga1 Ga1 83.56(13) 3_556 3_456 ?
O6 S1 O5 111.1(4) . . ?
O6 S1 O4 110.3(3) . 4_565 ?
O5 S1 O4 108.6(2) . 4_565 ?
O6 S1 O4 110.3(3) . . ?
O5 S1 O4 108.6(2) . . ?
O4 S1 O4 108.0(4) 4_565 . ?
Ga1 O3 Ga1 98.78(18) 3_456 . ?
Te1 O1 Ga1 142.3(2) . . ?
Te1 O1 Ga1 116.8(2) . 3_556 ?
Ga1 O1 Ga1 100.88(18) . 3_556 ?
Ga1 O2 Ga1 121.3(3) 4_565 . ?
Ga1 O2 Te1 116.85(17) 4_565 1_455 ?
Ga1 O2 Te1 116.85(17) . 1_455 ?
S1 O4 Ga1 135.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.313
####################################################################### 
# 
# 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_Zn4(Te6O14)(SO4)2(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2082899'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 O23 S2 Te6 Zn4'
_chemical_formula_weight         1461.22

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'
S S 0.1246 0.1234 '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'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      monoclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   22.8452(16)
_cell_length_b                   5.4594(3)
_cell_length_c                   15.6547(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.598(7)
_cell_angle_gamma                90.00
_cell_volume                     1925.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    290.55(10)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      4.7660
_cell_measurement_theta_max      29.9260

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_exptl_absorpt_coefficient_mu    14.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      290.55(10)
_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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6353
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         24.49
_reflns_number_total             1609
_reflns_number_gt                1504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0352P)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         1609
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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
Te1 Te 0.088803(19) 0.21445(7) 0.05618(3) 0.00748(15) Uani 1 1 d . . .
Zn1 Zn 0.07175(3) 0.64721(12) 0.20375(5) 0.0097(2) Uani 1 1 d . . .
S1 S 0.05210(7) 0.6345(3) -0.12147(11) 0.0085(4) Uani 1 1 d . . .
O9 O 0.1037(2) 0.5410(8) -0.0606(3) 0.0175(12) Uani 1 1 d . . .
Te2 Te 0.210091(19) 0.26049(7) -0.42125(3) 0.00718(15) Uani 1 1 d . . .
Zn2 Zn 0.18103(4) 0.28197(13) -0.08638(5) 0.0125(2) Uani 1 1 d . . .
O12 O 0.0017(2) 0.4685(8) -0.1147(3) 0.0166(11) Uani 1 1 d . . .
Te3 Te 0.171428(18) -0.06852(7) -0.24638(3) 0.00779(15) Uani 1 1 d . . .
O11 O 0.0377(2) 0.8831(8) -0.0988(3) 0.0198(12) Uani 1 1 d . . .
O10 O 0.0660(2) 0.6363(7) -0.2106(3) 0.0132(10) Uani 1 1 d . . .
O2 O 0.1591(2) 0.1297(7) 0.0170(3) 0.0111(10) Uani 1 1 d . . .
O1 O 0.1219(2) 0.4551(7) 0.1326(3) 0.0110(10) Uani 1 1 d . . .
O3 O 0.1045(2) -0.0248(7) 0.1493(3) 0.0095(10) Uani 1 1 d . . .
O8 O 0.1375(2) 0.2066(7) -0.2022(3) 0.0108(10) Uani 1 1 d . . .
O4 O 0.2274(2) 0.0869(8) -0.3057(3) 0.0126(10) Uani 1 1 d . . .
O5 O 0.2660(2) 0.5017(7) -0.3667(3) 0.0100(10) Uani 1 1 d . . .
O7 O 0.0000 0.8539(10) 0.2500 0.0130(15) Uani 1 2 d S . .
H7 H -0.0159 0.9464 0.2089 0.016 Uiso 1 1 d R . .
O6 O 0.2718(2) 0.0691(7) -0.4555(3) 0.0091(10) Uani 1 1 d . . .


_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
Te1 O1 1.851(4) . ?
Te1 O2 1.870(5) . ?
Te1 O3 1.946(4) . ?
Zn1 O1 2.020(5) . ?
Zn1 O10 2.067(4) 6_566 ?
Zn1 O8 2.079(5) 6_566 ?
Zn1 O12 2.092(5) 5_565 ?
Zn1 O3 2.169(4) 1_565 ?
Zn1 O7 2.209(3) . ?
S1 O11 1.454(5) . ?
S1 O9 1.478(5) . ?
S1 O10 1.481(5) . ?
S1 O12 1.483(5) . ?
O9 Zn2 2.350(5) . ?
Te2 O6 1.901(4) . ?
Te2 O5 1.931(4) . ?
Te2 O4 2.022(5) . ?
Te2 O6 2.242(5) 7_554 ?
Zn2 O6 1.953(4) 4_554 ?
Zn2 O2 1.957(5) . ?
Zn2 O8 1.961(5) . ?
Zn2 O5 2.155(4) 4_544 ?
Zn2 Te3 3.1305(9) . ?
O12 Zn1 2.092(5) 5_565 ?
Te3 O8 1.874(4) . ?
Te3 O4 1.900(4) . ?
Te3 O3 2.104(5) 6 ?
Te3 O5 2.117(5) 4_544 ?
O10 Zn1 2.067(4) 6_565 ?
O3 Te3 2.104(5) 6_556 ?
O3 Zn1 2.169(4) 1_545 ?
O8 Zn1 2.079(5) 6_565 ?
O5 Te3 2.117(5) 4_554 ?
O5 Zn2 2.155(4) 4_554 ?
O7 Zn1 2.209(3) 2 ?
O6 Zn2 1.953(4) 4_544 ?
O6 Te2 2.242(5) 7_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 O2 96.1(2) . . ?
O1 Te1 O3 89.30(19) . . ?
O2 Te1 O3 91.05(19) . . ?
O1 Zn1 O10 94.15(17) . 6_566 ?
O1 Zn1 O8 100.39(19) . 6_566 ?
O10 Zn1 O8 86.82(19) 6_566 6_566 ?
O1 Zn1 O12 86.62(19) . 5_565 ?
O10 Zn1 O12 94.36(19) 6_566 5_565 ?
O8 Zn1 O12 172.79(19) 6_566 5_565 ?
O1 Zn1 O3 86.97(17) . 1_565 ?
O10 Zn1 O3 159.48(18) 6_566 1_565 ?
O8 Zn1 O3 72.86(17) 6_566 1_565 ?
O12 Zn1 O3 106.16(18) 5_565 1_565 ?
O1 Zn1 O7 165.05(14) . . ?
O10 Zn1 O7 92.24(17) 6_566 . ?
O8 Zn1 O7 93.44(15) 6_566 . ?
O12 Zn1 O7 79.42(15) 5_565 . ?
O3 Zn1 O7 91.76(17) 1_565 . ?
O11 S1 O9 110.7(3) . . ?
O11 S1 O10 108.5(3) . . ?
O9 S1 O10 109.6(3) . . ?
O11 S1 O12 110.0(3) . . ?
O9 S1 O12 106.8(3) . . ?
O10 S1 O12 111.3(3) . . ?
S1 O9 Zn2 129.7(3) . . ?
O6 Te2 O5 91.92(19) . . ?
O6 Te2 O4 87.22(19) . . ?
O5 Te2 O4 84.70(18) . . ?
O6 Te2 O6 74.54(17) . 7_554 ?
O5 Te2 O6 83.94(18) . 7_554 ?
O4 Te2 O6 158.11(18) . 7_554 ?
O6 Zn2 O2 105.47(19) 4_554 . ?
O6 Zn2 O8 130.18(19) 4_554 . ?
O2 Zn2 O8 121.0(2) . . ?
O6 Zn2 O5 111.95(19) 4_554 4_544 ?
O2 Zn2 O5 102.49(17) . 4_544 ?
O8 Zn2 O5 76.27(17) . 4_544 ?
O6 Zn2 O9 81.27(18) 4_554 . ?
O2 Zn2 O9 79.07(18) . . ?
O8 Zn2 O9 90.31(18) . . ?
O5 Zn2 O9 165.28(17) 4_544 . ?
O6 Zn2 Te3 136.06(15) 4_554 . ?
O2 Zn2 Te3 114.11(13) . . ?
O8 Zn2 Te3 34.38(12) . . ?
O5 Zn2 Te3 42.40(12) 4_544 . ?
O9 Zn2 Te3 123.43(12) . . ?
S1 O12 Zn1 133.0(3) . 5_565 ?
O8 Te3 O4 100.1(2) . . ?
O8 Te3 O3 78.51(18) . 6 ?
O4 Te3 O3 88.48(19) . 6 ?
O8 Te3 O5 79.03(18) . 4_544 ?
O4 Te3 O5 84.93(19) . 4_544 ?
O3 Te3 O5 155.07(16) 6 4_544 ?
O8 Te3 Zn2 36.21(14) . . ?
O4 Te3 Zn2 98.90(14) . . ?
O3 Te3 Zn2 114.69(11) 6 . ?
O5 Te3 Zn2 43.36(12) 4_544 . ?
S1 O10 Zn1 130.8(3) . 6_565 ?
Te1 O2 Zn2 121.2(2) . . ?
Te1 O1 Zn1 121.1(2) . . ?
Te1 O3 Te3 116.00(19) . 6_556 ?
Te1 O3 Zn1 144.7(2) . 1_545 ?
Te3 O3 Zn1 98.55(18) 6_556 1_545 ?
Te3 O8 Zn2 109.4(2) . . ?
Te3 O8 Zn1 109.9(2) . 6_565 ?
Zn2 O8 Zn1 140.3(2) . 6_565 ?
Te3 O4 Te2 126.8(2) . . ?
Te2 O5 Te3 123.4(2) . 4_554 ?
Te2 O5 Zn2 134.5(2) . 4_554 ?
Te3 O5 Zn2 94.24(17) 4_554 4_554 ?
Zn1 O7 Zn1 118.6(2) 2 . ?
Te2 O6 Zn2 137.8(3) . 4_544 ?
Te2 O6 Te2 105.46(17) . 7_554 ?
Zn2 O6 Te2 116.8(2) 4_544 7_554 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.314
####################################################################### 
# 
# 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_In2(SO4)(TeO3)(OH)2(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2082898'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 In2 O11 S Te2'
_chemical_formula_weight         694.92

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   17.6356(14)
_cell_length_b                   6.7576(4)
_cell_length_c                   16.4550(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.394(8)
_cell_angle_gamma                90.00
_cell_volume                     1871.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    291(1)
_cell_measurement_theta_min      4.5560
_cell_measurement_theta_max      29.5020

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    11.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70722
_exptl_absorpt_correction_T_max  1.00000
_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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7451
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         28.28
_reflns_number_total             2226
_reflns_number_gt                2022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0304P)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     SHELXL
_refine_ls_extinction_coef       0.00103(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2226
_refine_ls_number_parameters     146
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
Te1 Te 0.360682(18) 0.41702(4) 0.179014(19) 0.00695(10) Uani 1 1 d . . .
In1 In 0.284117(19) 0.93269(5) 0.22787(2) 0.00759(10) Uani 1 1 d . . .
In2 In 0.673206(19) 0.77431(5) 0.04261(2) 0.00837(11) Uani 1 1 d . . .
Te2 Te 0.587096(19) 0.38113(4) 0.06876(2) 0.01054(11) Uani 1 1 d . . .
S1 S 0.42164(8) 0.92663(17) 0.11277(8) 0.0115(3) Uani 1 1 d . . .
O4 O 0.5623(2) 0.6103(5) 0.0024(2) 0.0116(7) Uani 1 1 d . . .
O5 O 0.6931(2) 0.4855(5) 0.1086(2) 0.0111(7) Uani 1 1 d . . .
O1 O 0.29493(19) 0.3469(5) 0.0680(2) 0.0108(7) Uani 1 1 d U . .
O2 O 0.3051(2) 0.2552(5) 0.2356(2) 0.0107(7) Uani 1 1 d . . .
O3 O 0.2991(2) 0.6240(5) 0.1961(2) 0.0127(7) Uani 1 1 d . . .
O11 O 0.6457(2) 0.9073(5) 0.1452(2) 0.0136(8) Uani 1 1 d . . .
H11A H 0.5971 0.9416 0.1297 0.020 Uiso 1 1 d R . .
O6 O 0.5575(2) 0.4802(5) 0.1634(2) 0.0153(7) Uani 1 1 d . . .
H6A H 0.5174 0.5554 0.1455 0.023 Uiso 1 1 d R . .
O7 O 0.3880(2) 0.9919(5) 0.1798(2) 0.0164(8) Uani 1 1 d . . .
O8 O 0.3622(2) 0.9614(5) 0.0285(2) 0.0213(8) Uani 1 1 d . . .
O9 O 0.4355(2) 0.7131(5) 0.1185(3) 0.0224(9) Uani 1 1 d . . .
O10 O 0.4937(2) 1.0370(6) 0.1186(3) 0.0244(9) Uani 1 1 d . . .


_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
Te1 O3 1.844(3) . ?
Te1 O2 1.889(3) . ?
Te1 O1 1.908(3) . ?
In1 O11 2.092(3) 2_655 ?
In1 O5 2.162(3) 3_455 ?
In1 O3 2.185(3) . ?
In1 O2 2.200(3) 4 ?
In1 O2 2.207(3) 1_565 ?
In1 O7 2.238(3) . ?
In1 O3 2.547(3) 4 ?
In2 O11 2.094(3) . ?
In2 O1 2.118(3) 3 ?
In2 O8 2.124(4) 5_675 ?
In2 O4 2.172(3) . ?
In2 O5 2.210(3) . ?
In2 O1 2.216(3) 5_665 ?
In2 Te2 3.1530(5) . ?
Te2 O4 1.869(3) . ?
Te2 O6 1.906(3) . ?
Te2 O5 1.920(3) . ?
S1 O10 1.451(4) . ?
S1 O9 1.462(4) . ?
S1 O7 1.468(4) . ?
S1 O8 1.486(4) . ?
O5 In1 2.162(3) 3_545 ?
O1 In2 2.118(3) 3_445 ?
O1 In2 2.216(3) 5_665 ?
O2 In1 2.200(3) 4_545 ?
O2 In1 2.207(3) 1_545 ?
O3 In1 2.547(3) 4_545 ?
O11 In1 2.092(3) 2_655 ?
O8 In2 2.124(4) 5_675 ?

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
O3 Te1 O2 87.01(15) . . ?
O3 Te1 O1 96.75(15) . . ?
O2 Te1 O1 94.10(15) . . ?
O11 In1 O5 167.70(14) 2_655 3_455 ?
O11 In1 O3 94.74(13) 2_655 . ?
O5 In1 O3 92.89(13) 3_455 . ?
O11 In1 O2 86.58(13) 2_655 4 ?
O5 In1 O2 86.60(13) 3_455 4 ?
O3 In1 O2 72.08(12) . 4 ?
O11 In1 O2 89.13(13) 2_655 1_565 ?
O5 In1 O2 87.44(12) 3_455 1_565 ?
O3 In1 O2 157.78(13) . 1_565 ?
O2 In1 O2 130.07(9) 4 1_565 ?
O11 In1 O7 93.73(14) 2_655 . ?
O5 In1 O7 96.52(13) 3_455 . ?
O3 In1 O7 85.18(13) . . ?
O2 In1 O7 157.19(12) 4 . ?
O2 In1 O7 72.72(12) 1_565 . ?
O11 In1 O3 78.90(13) 2_655 4 ?
O5 In1 O3 88.94(12) 3_455 4 ?
O3 In1 O3 136.93(10) . 4 ?
O2 In1 O3 65.08(11) 4 4 ?
O2 In1 O3 65.28(11) 1_565 4 ?
O7 In1 O3 137.35(11) . 4 ?
O11 In2 O1 101.95(13) . 3 ?
O11 In2 O8 88.99(14) . 5_675 ?
O1 In2 O8 91.59(15) 3 5_675 ?
O11 In2 O4 93.43(13) . . ?
O1 In2 O4 160.98(12) 3 . ?
O8 In2 O4 99.88(15) 5_675 . ?
O11 In2 O5 91.37(13) . . ?
O1 In2 O5 96.04(13) 3 . ?
O8 In2 O5 172.11(14) 5_675 . ?
O4 In2 O5 72.23(12) . . ?
O11 In2 O1 176.18(13) . 5_665 ?
O1 In2 O1 75.91(14) 3 5_665 ?
O8 In2 O1 87.92(14) 5_675 5_665 ?
O4 In2 O1 89.30(13) . 5_665 ?
O5 In2 O1 92.00(13) . 5_665 ?
O11 In2 Te2 90.83(10) . . ?
O1 In2 Te2 132.01(9) 3 . ?
O8 In2 Te2 135.18(11) 5_675 . ?
O4 In2 Te2 35.40(9) . . ?
O5 In2 Te2 36.94(9) . . ?
O1 In2 Te2 92.94(8) 5_665 . ?
O4 Te2 O6 96.48(15) . . ?
O4 Te2 O5 85.93(14) . . ?
O6 Te2 O5 93.93(15) . . ?
O4 Te2 In2 42.31(10) . . ?
O6 Te2 In2 94.38(11) . . ?
O5 Te2 In2 43.76(10) . . ?
O10 S1 O9 112.1(2) . . ?
O10 S1 O7 109.8(2) . . ?
O9 S1 O7 110.2(2) . . ?
O10 S1 O8 109.8(2) . . ?
O9 S1 O8 105.9(2) . . ?
O7 S1 O8 108.8(2) . . ?
Te2 O4 In2 102.29(15) . . ?
Te2 O5 In1 129.20(17) . 3_545 ?
Te2 O5 In2 99.30(14) . . ?
In1 O5 In2 123.87(15) 3_545 . ?
Te1 O1 In2 122.42(16) . 3_445 ?
Te1 O1 In2 130.35(17) . 5_665 ?
In2 O1 In2 104.09(14) 3_445 5_665 ?
Te1 O2 In1 109.74(15) . 4_545 ?
Te1 O2 In1 130.24(17) . 1_545 ?
In1 O2 In1 115.65(14) 4_545 1_545 ?
Te1 O3 In1 151.60(19) . . ?
Te1 O3 In1 98.16(13) . 4_545 ?
In1 O3 In1 103.80(13) . 4_545 ?
In1 O11 In2 129.02(17) 2_655 . ?
S1 O7 In1 140.3(2) . . ?
S1 O8 In2 131.0(2) . 5_675 ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.259
####################################################################### 
# 
# 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_Hg3(Te3O8)(SO4)
_database_code_depnum_ccdc_archive 'CCDC 2082897'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hg3 O12 S Te3'
_chemical_formula_weight         1208.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4986(6)
_cell_length_b                   9.7848(9)
_cell_length_c                   10.7128(10)
_cell_angle_alpha                67.178(9)
_cell_angle_beta                 72.622(9)
_cell_angle_gamma                73.471(8)
_cell_volume                     588.10(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    290.62(10)
_cell_measurement_reflns_used    2069
_cell_measurement_theta_min      2.5180
_cell_measurement_theta_max      29.7960

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    46.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      290.62(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4954
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.1110
_diffrn_reflns_theta_max         30.0360
_reflns_number_total             2949
_reflns_number_gt                2501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0370P)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_number_reflns         2949
_refine_ls_number_parameters     172
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
Hg1 Hg 0.21591(8) 0.60195(6) -0.02347(6) 0.01808(14) Uani 1 1 d . . .
Hg2 Hg 0.26872(8) 0.46837(6) -0.34891(5) 0.01515(14) Uani 1 1 d . . .
Hg3 Hg 0.30418(8) 0.29622(6) 0.35763(5) 0.01569(14) Uani 1 1 d . . .
Te1 Te 0.35474(14) 0.24207(9) 0.01647(8) 0.01195(18) Uani 1 1 d . . .
Te2 Te -0.12486(13) 0.14906(9) 0.34547(8) 0.00999(18) Uani 1 1 d . . .
Te3 Te 0.81302(13) 0.28908(9) -0.28733(8) 0.01032(18) Uani 1 1 d . . .
S1 S 0.4552(5) 0.0724(4) 0.7036(3) 0.0134(6) Uani 1 1 d . . .
O1 O 0.6479(14) 0.3030(10) -0.1102(8) 0.0133(19) Uani 1 1 d . . .
O5 O -0.0145(14) 0.2506(10) 0.4204(9) 0.0147(19) Uani 1 1 d . . .
O6 O -0.3652(14) 0.3063(10) 0.3192(8) 0.0140(18) Uani 1 1 d U . .
O10 O 0.5148(17) 0.1245(11) 0.7968(8) 0.021(2) Uani 1 1 d . . .
O2 O 0.3797(15) 0.3695(10) 0.1029(8) 0.016(2) Uani 1 1 d . . .
O3 O 0.1818(15) 0.3966(11) -0.0983(9) 0.019(2) Uani 1 1 d U . .
O7 O 0.6199(14) 0.4185(11) -0.3966(9) 0.018(2) Uani 1 1 d . . .
O9 O 0.3075(16) 0.1949(11) 0.6224(9) 0.022(2) Uani 1 1 d . . .
O4 O 0.0155(15) 0.2266(10) 0.1554(9) 0.0157(19) Uani 1 1 d U . .
O11 O 0.6591(18) 0.0187(13) 0.6142(11) 0.035(3) Uani 1 1 d . . .
O8 O 0.9390(15) 0.4498(11) -0.3151(10) 0.025(2) Uani 1 1 d . . .
O12 O 0.3419(19) -0.0576(11) 0.7898(10) 0.030(3) Uani 1 1 d . . .


_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
Hg1 O4 2.251(9) 2_565 ?
Hg1 O2 2.287(10) . ?
Hg1 O1 2.441(7) 2_665 ?
Hg1 O3 2.517(9) . ?
Hg1 O3 2.522(9) 2_565 ?
Hg1 O2 2.570(9) 2_665 ?
Hg1 O6 2.870(8) 2_565 ?
Hg1 Te1 3.2636(11) . ?
Hg1 Te2 3.4734(11) 2_565 ?
Hg1 Te1 3.5717(9) 2_665 ?
Hg1 Te1 3.5762(11) 2_565 ?
Hg1 Hg1 3.6977(10) 2_565 ?
Hg2 O8 2.112(9) 1_455 ?
Hg2 O7 2.138(9) . ?
Hg2 O3 2.425(9) . ?
Hg2 O7 2.473(8) 2_664 ?
Hg2 O6 2.608(8) 2_565 ?
Hg2 O5 2.723(10) 2_565 ?
Hg2 O9 2.743(10) 1_554 ?
Hg2 Te2 3.6032(10) 2_565 ?
Hg2 Te3 3.6041(10) . ?
Hg2 Te3 3.6296(9) 1_455 ?
Hg2 Hg2 3.6865(10) 2_664 ?
Hg2 Hg3 3.7864(9) 2_565 ?
Hg3 O6 2.087(8) 1_655 ?
Hg3 O5 2.098(8) . ?
Hg3 O2 2.466(8) . ?
Hg3 O8 2.490(11) 2_665 ?
Hg3 O9 2.621(9) . ?
Hg3 Te2 3.5371(9) . ?
Hg3 Te2 3.5601(10) 1_655 ?
Hg3 Hg2 3.7864(9) 2_565 ?
Te1 O3 1.865(10) . ?
Te1 O2 1.882(8) . ?
Te1 O1 2.074(8) . ?
Te1 O4 2.270(9) . ?
Te1 Hg1 3.5717(9) 2_665 ?
Te1 Hg1 3.5762(11) 2_565 ?
Te2 O6 1.856(10) . ?
Te2 O5 1.874(8) . ?
Te2 O4 1.908(8) . ?
Te2 Hg1 3.4734(11) 2_565 ?
Te2 Hg3 3.5601(10) 1_455 ?
Te2 Hg2 3.6032(10) 2_565 ?
Te3 O7 1.836(9) . ?
Te3 O8 1.859(8) . ?
Te3 O1 1.916(8) . ?
Te3 O10 2.601(8) 1_554 ?
Te3 Hg2 3.6296(9) 1_655 ?
S1 O10 1.465(8) . ?
S1 O9 1.466(10) . ?
S1 O11 1.478(11) . ?
S1 O12 1.494(9) . ?
O1 Hg1 2.441(7) 2_665 ?
O5 Hg2 2.723(10) 2_565 ?
O6 Hg3 2.087(8) 1_455 ?
O6 Hg2 2.608(8) 2_565 ?
O6 Hg1 2.870(8) 2_565 ?
O10 Te3 2.601(8) 1_556 ?
O2 Hg1 2.570(9) 2_665 ?
O3 Hg1 2.522(9) 2_565 ?
O7 Hg2 2.473(8) 2_664 ?
O9 Hg2 2.743(10) 1_556 ?
O4 Hg1 2.251(9) 2_565 ?
O8 Hg2 2.112(9) 1_655 ?
O8 Hg3 2.490(11) 2_665 ?

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
O4 Hg1 O2 158.1(3) 2_565 . ?
O4 Hg1 O1 115.5(3) 2_565 2_665 ?
O2 Hg1 O1 84.7(3) . 2_665 ?
O4 Hg1 O3 91.2(3) 2_565 . ?
O2 Hg1 O3 68.7(3) . . ?
O1 Hg1 O3 153.3(3) 2_665 . ?
O4 Hg1 O3 67.5(3) 2_565 2_565 ?
O2 Hg1 O3 101.1(3) . 2_565 ?
O1 Hg1 O3 102.9(3) 2_665 2_565 ?
O3 Hg1 O3 85.6(3) . 2_565 ?
O4 Hg1 O2 116.5(3) 2_565 2_665 ?
O2 Hg1 O2 79.4(3) . 2_665 ?
O1 Hg1 O2 62.7(3) 2_665 2_665 ?
O3 Hg1 O2 107.8(3) . 2_665 ?
O3 Hg1 O2 165.5(3) 2_565 2_665 ?
O4 Hg1 O6 61.7(3) 2_565 2_565 ?
O2 Hg1 O6 117.2(3) . 2_565 ?
O1 Hg1 O6 119.3(2) 2_665 2_565 ?
O3 Hg1 O6 73.3(3) . 2_565 ?
O3 Hg1 O6 123.8(3) 2_565 2_565 ?
O2 Hg1 O6 67.1(2) 2_665 2_565 ?
O4 Hg1 Te1 125.8(2) 2_565 . ?
O2 Hg1 Te1 34.24(19) . . ?
O1 Hg1 Te1 118.6(2) 2_665 . ?
O3 Hg1 Te1 34.7(2) . . ?
O3 Hg1 Te1 96.9(2) 2_565 . ?
O2 Hg1 Te1 91.5(2) 2_665 . ?
O6 Hg1 Te1 93.89(18) 2_565 . ?
O4 Hg1 Te2 30.4(2) 2_565 2_565 ?
O2 Hg1 Te2 147.9(2) . 2_565 ?
O1 Hg1 Te2 116.6(2) 2_665 2_565 ?
O3 Hg1 Te2 86.8(2) . 2_565 ?
O3 Hg1 Te2 97.1(2) 2_565 2_565 ?
O2 Hg1 Te2 89.4(2) 2_665 2_565 ?
O6 Hg1 Te2 32.28(19) 2_565 2_565 ?
Te1 Hg1 Te2 117.65(3) . 2_565 ?
O4 Hg1 Te1 112.4(2) 2_565 2_665 ?
O2 Hg1 Te1 89.0(2) . 2_665 ?
O1 Hg1 Te1 34.24(18) 2_665 2_665 ?
O3 Hg1 Te1 137.6(2) . 2_665 ?
O3 Hg1 Te1 135.3(2) 2_565 2_665 ?
O2 Hg1 Te1 30.48(17) 2_665 2_665 ?
O6 Hg1 Te1 87.18(15) 2_565 2_665 ?
Te1 Hg1 Te1 113.78(2) . 2_665 ?
Te2 Hg1 Te1 96.36(2) 2_565 2_665 ?
O4 Hg1 Te1 37.9(2) 2_565 2_565 ?
O2 Hg1 Te1 129.4(2) . 2_565 ?
O1 Hg1 Te1 110.4(2) 2_665 2_565 ?
O3 Hg1 Te1 89.6(2) . 2_565 ?
O3 Hg1 Te1 29.7(2) 2_565 2_565 ?
O2 Hg1 Te1 150.9(2) 2_665 2_565 ?
O6 Hg1 Te1 97.33(18) 2_565 2_565 ?
Te1 Hg1 Te1 114.74(2) . 2_565 ?
Te2 Hg1 Te1 67.95(2) 2_565 2_565 ?
Te1 Hg1 Te1 130.78(3) 2_665 2_565 ?
O4 Hg1 Hg1 75.7(2) 2_565 2_565 ?
O2 Hg1 Hg1 83.4(2) . 2_565 ?
O1 Hg1 Hg1 139.46(17) 2_665 2_565 ?
O3 Hg1 Hg1 42.9(2) . 2_565 ?
O3 Hg1 Hg1 42.7(2) 2_565 2_565 ?
O2 Hg1 Hg1 150.27(19) 2_665 2_565 ?
O6 Hg1 Hg1 100.56(15) 2_565 2_565 ?
Te1 Hg1 Hg1 61.45(2) . 2_565 ?
Te2 Hg1 Hg1 92.66(2) 2_565 2_565 ?
Te1 Hg1 Hg1 170.98(3) 2_665 2_565 ?
Te1 Hg1 Hg1 53.285(19) 2_565 2_565 ?
O8 Hg2 O7 160.8(4) 1_455 . ?
O8 Hg2 O3 82.2(3) 1_455 . ?
O7 Hg2 O3 102.8(3) . . ?
O8 Hg2 O7 104.2(3) 1_455 2_664 ?
O7 Hg2 O7 74.1(3) . 2_664 ?
O3 Hg2 O7 169.3(3) . 2_664 ?
O8 Hg2 O6 121.2(3) 1_455 2_565 ?
O7 Hg2 O6 78.0(3) . 2_565 ?
O3 Hg2 O6 79.7(3) . 2_565 ?
O7 Hg2 O6 89.6(3) 2_664 2_565 ?
O8 Hg2 O5 70.5(3) 1_455 2_565 ?
O7 Hg2 O5 125.4(3) . 2_565 ?
O3 Hg2 O5 101.3(3) . 2_565 ?
O7 Hg2 O5 73.4(3) 2_664 2_565 ?
O6 Hg2 O5 59.4(3) 2_565 2_565 ?
O8 Hg2 O9 76.8(3) 1_455 1_554 ?
O7 Hg2 O9 84.1(3) . 1_554 ?
O3 Hg2 O9 100.0(3) . 1_554 ?
O7 Hg2 O9 89.9(3) 2_664 1_554 ?
O6 Hg2 O9 161.5(3) 2_565 1_554 ?
O5 Hg2 O9 137.7(2) 2_565 1_554 ?
O8 Hg2 Te2 93.8(3) 1_455 2_565 ?
O7 Hg2 Te2 105.0(3) . 2_565 ?
O3 Hg2 Te2 85.3(2) . 2_565 ?
O7 Hg2 Te2 85.7(2) 2_664 2_565 ?
O6 Hg2 Te2 29.6(2) 2_565 2_565 ?
O5 Hg2 Te2 30.64(16) 2_565 2_565 ?
O9 Hg2 Te2 168.29(19) 1_554 2_565 ?
O8 Hg2 Te3 148.2(3) 1_455 . ?
O7 Hg2 Te3 23.0(2) . . ?
O3 Hg2 Te3 81.4(2) . . ?
O7 Hg2 Te3 96.6(2) 2_664 . ?
O6 Hg2 Te3 82.2(2) 2_565 . ?
O5 Hg2 Te3 139.75(15) 2_565 . ?
O9 Hg2 Te3 79.43(19) 1_554 . ?
Te2 Hg2 Te3 111.83(2) 2_565 . ?
O8 Hg2 Te3 22.4(3) 1_455 1_455 ?
O7 Hg2 Te3 138.8(3) . 1_455 ?
O3 Hg2 Te3 83.1(2) . 1_455 ?
O7 Hg2 Te3 106.08(19) 2_664 1_455 ?
O6 Hg2 Te3 142.3(2) 2_565 1_455 ?
O5 Hg2 Te3 92.05(15) 2_565 1_455 ?
O9 Hg2 Te3 54.9(2) 1_554 1_455 ?
Te2 Hg2 Te3 116.06(2) 2_565 1_455 ?
Te3 Hg2 Te3 127.89(3) . 1_455 ?
O8 Hg2 Hg2 135.4(3) 1_455 2_664 ?
O7 Hg2 Hg2 40.2(2) . 2_664 ?
O3 Hg2 Hg2 142.0(2) . 2_664 ?
O7 Hg2 Hg2 33.9(2) 2_664 2_664 ?
O6 Hg2 Hg2 82.81(18) 2_565 2_664 ?
O5 Hg2 Hg2 98.30(17) 2_565 2_664 ?
O9 Hg2 Hg2 86.50(19) 1_554 2_664 ?
Te2 Hg2 Hg2 95.75(2) 2_565 2_664 ?
Te3 Hg2 Hg2 62.83(2) . 2_664 ?
Te3 Hg2 Hg2 128.50(3) 1_455 2_664 ?
O8 Hg2 Hg3 38.0(3) 1_455 2_565 ?
O7 Hg2 Hg3 157.8(2) . 2_565 ?
O3 Hg2 Hg3 89.6(2) . 2_565 ?
O7 Hg2 Hg3 90.3(2) 2_664 2_565 ?
O6 Hg2 Hg3 86.4(2) 2_565 2_565 ?
O5 Hg2 Hg3 32.72(16) 2_565 2_565 ?
O9 Hg2 Hg3 112.15(19) 1_554 2_565 ?
Te2 Hg2 Hg3 57.130(18) 2_565 2_565 ?
Te3 Hg2 Hg3 166.59(2) . 2_565 ?
Te3 Hg2 Hg3 60.141(18) 1_455 2_565 ?
Hg2 Hg2 Hg3 122.73(2) 2_664 2_565 ?
O6 Hg3 O5 170.5(4) 1_655 . ?
O6 Hg3 O2 82.5(3) 1_655 . ?
O5 Hg3 O2 103.5(3) . . ?
O6 Hg3 O8 112.6(3) 1_655 2_665 ?
O5 Hg3 O8 75.8(3) . 2_665 ?
O2 Hg3 O8 83.1(3) . 2_665 ?
O6 Hg3 O9 87.3(3) 1_655 . ?
O5 Hg3 O9 86.0(3) . . ?
O2 Hg3 O9 168.6(3) . . ?
O8 Hg3 O9 105.6(3) 2_665 . ?
O6 Hg3 Te2 152.6(2) 1_655 . ?
O5 Hg3 Te2 25.5(2) . . ?
O2 Hg3 Te2 83.91(18) . . ?
O8 Hg3 Te2 89.14(19) 2_665 . ?
O9 Hg3 Te2 103.22(19) . . ?
O6 Hg3 Te2 23.9(2) 1_655 1_655 ?
O5 Hg3 Te2 147.2(3) . 1_655 ?
O2 Hg3 Te2 89.1(2) . 1_655 ?
O8 Hg3 Te2 136.47(19) 2_665 1_655 ?
O9 Hg3 Te2 79.6(2) . 1_655 ?
Te2 Hg3 Te2 132.60(3) . 1_655 ?
O6 Hg3 Hg2 144.1(2) 1_655 2_565 ?
O5 Hg3 Hg2 44.6(3) . 2_565 ?
O2 Hg3 Hg2 88.8(2) . 2_565 ?
O8 Hg3 Hg2 31.52(19) 2_665 2_565 ?
O9 Hg3 Hg2 102.5(2) . 2_565 ?
Te2 Hg3 Hg2 58.828(18) . 2_565 ?
Te2 Hg3 Hg2 167.99(2) 1_655 2_565 ?
O3 Te1 O2 93.0(4) . . ?
O3 Te1 O1 94.0(4) . . ?
O2 Te1 O1 82.4(3) . . ?
O3 Te1 O4 79.5(4) . . ?
O2 Te1 O4 87.7(3) . . ?
O1 Te1 O4 167.8(3) . . ?
O3 Te1 Hg1 50.2(3) . . ?
O2 Te1 Hg1 43.2(3) . . ?
O1 Te1 Hg1 82.5(3) . . ?
O4 Te1 Hg1 85.4(2) . . ?
O3 Te1 Hg1 106.9(3) . 2_665 ?
O2 Te1 Hg1 43.9(3) . 2_665 ?
O1 Te1 Hg1 41.5(2) . 2_665 ?
O4 Te1 Hg1 130.6(2) . 2_665 ?
Hg1 Te1 Hg1 66.22(2) . 2_665 ?
O3 Te1 Hg1 42.0(3) . 2_565 ?
O2 Te1 Hg1 92.6(3) . 2_565 ?
O1 Te1 Hg1 135.6(3) . 2_565 ?
O4 Te1 Hg1 37.5(2) . 2_565 ?
Hg1 Te1 Hg1 65.26(2) . 2_565 ?
Hg1 Te1 Hg1 130.78(3) 2_665 2_565 ?
O6 Te2 O5 90.2(4) . . ?
O6 Te2 O4 90.8(4) . . ?
O5 Te2 O4 99.3(3) . . ?
O6 Te2 Hg1 55.7(3) . 2_565 ?
O5 Te2 Hg1 106.9(3) . 2_565 ?
O4 Te2 Hg1 36.6(3) . 2_565 ?
O6 Te2 Hg3 107.5(2) . . ?
O5 Te2 Hg3 28.8(3) . . ?
O4 Te2 Hg3 76.4(2) . . ?
Hg1 Te2 Hg3 97.48(2) 2_565 . ?
O6 Te2 Hg3 27.1(2) . 1_455 ?
O5 Te2 Hg3 109.7(3) . 1_455 ?
O4 Te2 Hg3 105.3(3) . 1_455 ?
Hg1 Te2 Hg3 68.98(2) 2_565 1_455 ?
Hg3 Te2 Hg3 132.60(3) . 1_455 ?
O6 Te2 Hg2 44.0(2) . 2_565 ?
O5 Te2 Hg2 47.8(3) . 2_565 ?
O4 Te2 Hg2 87.4(3) . 2_565 ?
Hg1 Te2 Hg2 70.15(2) 2_565 2_565 ?
Hg3 Te2 Hg2 64.041(19) . 2_565 ?
Hg3 Te2 Hg2 68.69(2) 1_455 2_565 ?
O7 Te3 O8 89.8(4) . . ?
O7 Te3 O1 99.9(4) . . ?
O8 Te3 O1 89.6(4) . . ?
O7 Te3 O10 81.2(3) . 1_554 ?
O8 Te3 O10 158.6(4) . 1_554 ?
O1 Te3 O10 72.9(3) . 1_554 ?
O7 Te3 Hg2 27.0(3) . . ?
O8 Te3 Hg2 103.5(3) . . ?
O1 Te3 Hg2 76.8(3) . . ?
O10 Te3 Hg2 61.0(2) 1_554 . ?
O7 Te3 Hg2 109.2(3) . 1_655 ?
O8 Te3 Hg2 25.6(3) . 1_655 ?
O1 Te3 Hg2 102.2(2) . 1_655 ?
O10 Te3 Hg2 169.3(2) 1_554 1_655 ?
Hg2 Te3 Hg2 127.89(3) . 1_655 ?
O10 S1 O9 109.9(6) . . ?
O10 S1 O11 108.4(6) . . ?
O9 S1 O11 112.0(6) . . ?
O10 S1 O12 108.1(5) . . ?
O9 S1 O12 109.8(6) . . ?
O11 S1 O12 108.5(7) . . ?
Te3 O1 Te1 134.1(4) . . ?
Te3 O1 Hg1 121.5(4) . 2_665 ?
Te1 O1 Hg1 104.3(3) . 2_665 ?
Te2 O5 Hg3 125.7(4) . . ?
Te2 O5 Hg2 101.6(4) . 2_565 ?
Hg3 O5 Hg2 102.7(3) . 2_565 ?
Te2 O6 Hg3 129.0(4) . 1_455 ?
Te2 O6 Hg2 106.4(3) . 2_565 ?
Hg3 O6 Hg2 118.4(4) 1_455 2_565 ?
Te2 O6 Hg1 92.0(3) . 2_565 ?
Hg3 O6 Hg1 105.9(3) 1_455 2_565 ?
Hg2 O6 Hg1 95.8(2) 2_565 2_565 ?
S1 O10 Te3 122.5(5) . 1_556 ?
Te1 O2 Hg1 102.6(4) . . ?
Te1 O2 Hg3 121.2(4) . . ?
Hg1 O2 Hg3 119.6(4) . . ?
Te1 O2 Hg1 105.7(4) . 2_665 ?
Hg1 O2 Hg1 100.6(3) . 2_665 ?
Hg3 O2 Hg1 104.5(3) . 2_665 ?
Te1 O3 Hg2 124.0(5) . . ?
Te1 O3 Hg1 95.1(3) . . ?
Hg2 O3 Hg1 110.8(3) . . ?
Te1 O3 Hg1 108.3(4) . 2_565 ?
Hg2 O3 Hg1 117.6(4) . 2_565 ?
Hg1 O3 Hg1 94.4(3) . 2_565 ?
Te3 O7 Hg2 130.0(4) . . ?
Te3 O7 Hg2 123.1(4) . 2_664 ?
Hg2 O7 Hg2 105.9(3) . 2_664 ?
S1 O9 Hg3 131.8(6) . . ?
S1 O9 Hg2 113.2(5) . 1_556 ?
Hg3 O9 Hg2 97.3(3) . 1_556 ?
Te2 O4 Hg1 113.0(4) . 2_565 ?
Te2 O4 Te1 141.1(5) . . ?
Hg1 O4 Te1 104.5(3) 2_565 . ?
Te3 O8 Hg2 132.0(6) . 1_655 ?
Te3 O8 Hg3 116.8(4) . 2_665 ?
Hg2 O8 Hg3 110.5(4) 1_655 2_665 ?

_diffrn_measured_fraction_theta_max 0.8598
_diffrn_reflns_theta_full        27.0443
_diffrn_measured_fraction_theta_full 1.0000
_refine_diff_density_max         3.703
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.580
