# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_HgClO4_dianion-d6_sq
_database_code_depnum_ccdc_archive 'CCDC 2090201'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-08-14 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Cl4 Hg4 N4 O18 Si4'
_chemical_formula_weight         1941.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.1237(11)
_cell_length_b                   17.4206(11)
_cell_length_c                   8.6306(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.284(2)
_cell_angle_gamma                90
_cell_volume                     3063.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.34

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    10.309
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32881
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2876
_reflns_number_gt                2492
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+294.6147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2876
_refine_ls_number_parameters     288
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2459
_refine_ls_wR_factor_gt          0.2399
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.071
_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_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
Hg1 Hg 0.41422(4) 0.39955(6) 0.81288(10) 0.0526(4) Uani 1 1 d . U . . .
N2A N 0.3210(13) 0.381(2) 0.887(4) 0.028(5) Uani 0.46(4) 1 d G U P A 1
C3A C 0.3040(13) 0.383(2) 1.032(3) 0.032(6) Uani 0.46(4) 1 d G U P A 1
H3A H 0.336813 0.392165 1.129207 0.038 Uiso 0.46(4) 1 calc R U P A 1
C4A C 0.2391(15) 0.373(2) 1.034(3) 0.034(6) Uani 0.46(4) 1 d G U P A 1
H4A H 0.227486 0.374330 1.133430 0.040 Uiso 0.46(4) 1 calc R U P A 1
C5A C 0.1912(12) 0.360(2) 0.892(4) 0.031(5) Uani 0.46(4) 1 d G U P A 1
H5A H 0.146776 0.352309 0.893680 0.038 Uiso 0.46(4) 1 calc R U P A 1
C6A C 0.2082(15) 0.357(2) 0.747(3) 0.029(5) Uani 0.46(4) 1 d G U P A 1
C7A C 0.2731(18) 0.368(2) 0.745(3) 0.030(5) Uani 0.46(4) 1 d G U P A 1
H7A H 0.284720 0.365956 0.645478 0.037 Uiso 0.46(4) 1 calc R U P A 1
Si8 Si 0.1312(9) 0.3475(11) 0.561(2) 0.026(3) Uani 0.46(4) 1 d D U P A 1
C9 C 0.166(2) 0.328(3) 0.382(5) 0.027(8) Uani 0.46(4) 1 d . U P A 1
H9A H 0.211567 0.310989 0.420257 0.041 Uiso 0.46(4) 1 calc R U P A 1
H9B H 0.164198 0.375346 0.318980 0.041 Uiso 0.46(4) 1 calc R U P A 1
H9C H 0.139858 0.288167 0.314017 0.041 Uiso 0.46(4) 1 calc R U P A 1
C10 C 0.084(2) 0.263(3) 0.575(6) 0.043(9) Uani 0.46(4) 1 d . U P A 1
H10A H 0.048128 0.257065 0.476105 0.065 Uiso 0.46(4) 1 calc R U P A 1
H10B H 0.064997 0.267304 0.666903 0.065 Uiso 0.46(4) 1 calc R U P A 1
H10C H 0.112140 0.217262 0.588729 0.065 Uiso 0.46(4) 1 calc R U P A 1
C11 C 0.0850(16) 0.4406(10) 0.552(6) 0.032(6) Uani 0.46(4) 1 d D U P A 1
H11A H 0.046384 0.442180 0.458103 0.038 Uiso 0.46(4) 1 calc R U P A 1
H11B H 0.070336 0.448394 0.651235 0.038 Uiso 0.46(4) 1 calc R U P A 1
C12 C 0.135(2) 0.500000 0.539(9) 0.026(7) Uani 0.46(4) 2 d DS TU P A 1
H12A H 0.146188 0.500000 0.434009 0.031 Uiso 0.46(4) 2 calc R U P A 1
H12B H 0.175325 0.500000 0.629380 0.031 Uiso 0.46(4) 2 calc R U P A 1
N2B N 0.3232(11) 0.3726(18) 0.848(3) 0.028(5) Uani 0.54(4) 1 d G U P A 2
C3B C 0.3169(10) 0.3704(17) 1.005(3) 0.030(5) Uani 0.54(4) 1 d G U P A 2
H3B H 0.353684 0.381002 1.092420 0.036 Uiso 0.54(4) 1 calc R U P A 2
C4B C 0.2566(12) 0.3526(17) 1.032(2) 0.032(5) Uani 0.54(4) 1 d G U P A 2
H4B H 0.252292 0.351152 1.139148 0.039 Uiso 0.54(4) 1 calc R U P A 2
C5B C 0.2028(10) 0.3371(17) 0.904(3) 0.028(5) Uani 0.54(4) 1 d G U P A 2
H5B H 0.161599 0.324983 0.922933 0.034 Uiso 0.54(4) 1 calc R U P A 2
C6B C 0.2091(12) 0.3393(18) 0.748(3) 0.028(4) Uani 0.54(4) 1 d G U P A 2
C7B C 0.2693(15) 0.3570(19) 0.720(2) 0.034(5) Uani 0.54(4) 1 d G U P A 2
H7B H 0.273687 0.358514 0.613257 0.041 Uiso 0.54(4) 1 calc R U P A 2
Si8B Si 0.1462(8) 0.3276(11) 0.554(2) 0.027(3) Uani 0.54(4) 1 d . U P A 2
C9B C 0.190(2) 0.330(3) 0.391(5) 0.036(8) Uani 0.54(4) 1 d . U P A 2
H9BA H 0.159587 0.314638 0.289514 0.054 Uiso 0.54(4) 1 calc R U P A 2
H9BB H 0.227326 0.295116 0.418379 0.054 Uiso 0.54(4) 1 calc R U P A 2
H9BC H 0.205375 0.382591 0.381372 0.054 Uiso 0.54(4) 1 calc R U P A 2
C10B C 0.108(2) 0.233(2) 0.571(5) 0.045(9) Uani 0.54(4) 1 d . U P A 2
H10D H 0.071617 0.224630 0.475781 0.068 Uiso 0.54(4) 1 calc R U P A 2
H10E H 0.091591 0.232966 0.667205 0.068 Uiso 0.54(4) 1 calc R U P A 2
H10F H 0.140861 0.192701 0.579636 0.068 Uiso 0.54(4) 1 calc R U P A 2
C11B C 0.0947(16) 0.4193(17) 0.540(5) 0.028(5) Uani 0.54(4) 1 d D U P A 2
H11E H 0.063404 0.418873 0.431876 0.033 Uiso 0.54(4) 1 calc R U P A 2
H11F H 0.068259 0.413361 0.618090 0.033 Uiso 0.54(4) 1 calc R U P A 2
C12B C 0.124(3) 0.500000 0.564(8) 0.035(7) Uani 0.54(4) 2 d DS TU P A 2
H12C H 0.156547 0.500001 0.499815 0.042 Uiso 0.54(4) 2 calc R U P A 2
H12D H 0.150363 0.500000 0.677693 0.042 Uiso 0.54(4) 2 calc R U P A 2
Cl1A Cl 0.4900(8) 0.2296(5) 0.988(3) 0.048(3) Uani 0.5 1 d D U P . .
O2A O 0.5510(12) 0.2599(18) 0.994(5) 0.067(9) Uani 0.5 1 d D U P A .
O3A O 0.4744(15) 0.1762(16) 0.865(4) 0.060(8) Uani 0.5 1 d D U P A .
O4A O 0.4935(17) 0.1834(19) 1.121(4) 0.071(8) Uani 0.5 1 d D U P A .
O5A O 0.4412(14) 0.2836(15) 0.976(5) 0.064(8) Uani 0.5 1 d D U P A .
Cl6A Cl 0.3296(3) 0.5126(7) 0.4269(8) 0.030(3) Uani 0.5 1 d D U P . .
O7A O 0.2667(6) 0.500000 0.330(2) 0.060(5) Uani 1 2 d DS TU P . .
O8A O 0.3293(10) 0.500000 0.5849(13) 0.050(5) Uani 1 2 d DS TU P . .
O9A O 0.3435(14) 0.5904(8) 0.429(3) 0.050(6) Uani 0.5 1 d D U P . .
O10A O 0.3778(10) 0.4722(14) 0.381(3) 0.054(7) Uani 0.5 1 d D U P . .
C11A C 0.5017(9) 0.4262(11) 0.746(2) 0.035(4) Uani 1 1 d . U . . .
H11C H 0.534219 0.384496 0.780000 0.042 Uiso 1 1 calc R U . . .
H11D H 0.491972 0.431229 0.627315 0.042 Uiso 1 1 calc R U . . .
C12A C 0.5292(12) 0.500000 0.824(3) 0.031(4) Uani 1 2 d S TU P . .
O13 O 0.5699(8) 0.500000 0.953(2) 0.033(4) Uani 1 2 d S TU P . .


_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 N2B 2.08(2) . ?
Hg1 C11A 2.130(18) . ?
Hg1 N2A 2.25(3) . ?
Hg1 O5A 2.44(3) . ?
Hg1 O13 2.628(13) 5_667 ?
Hg1 Hg1 3.4998(19) 6_565 ?
N2A C3A 1.3900 . ?
N2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A Si8 1.97(3) . ?
C7A H7A 0.9500 . ?
Si8 C10 1.81(5) . ?
Si8 C11 1.884(18) . ?
Si8 C9 1.91(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.51(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2B C3B 1.3900 . ?
N2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B Si8B 1.85(2) . ?
C7B H7B 0.9500 . ?
Si8B C10B 1.85(4) . ?
Si8B C9B 1.87(4) . ?
Si8B C11B 1.92(3) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.529(19) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
Cl1A Cl1A 0.42(3) 2_657 ?
Cl1A O2A 1.06(4) 2_657 ?
Cl1A O4A 1.35(4) 2_657 ?
Cl1A O5A 1.379(8) . ?
Cl1A O2A 1.382(8) . ?
Cl1A O4A 1.383(8) . ?
Cl1A O3A 1.387(8) . ?
Cl1A O3A 1.59(3) 2_657 ?
Cl1A O5A 1.69(3) 2_657 ?
O2A O5A 0.49(4) 2_657 ?
O2A O4A 1.78(4) 2_657 ?
O3A O4A 0.67(4) 2_657 ?
Cl6A Cl6A 0.44(2) 6_565 ?
Cl6A O10A 1.213(14) 6_565 ?
Cl6A O10A 1.378(8) . ?
Cl6A O8A 1.383(8) . ?
Cl6A O9A 1.385(8) . ?
Cl6A O7A 1.388(8) . ?
Cl6A O9A 1.82(2) 6_565 ?
O9A O10A 1.43(4) 6_565 ?
O10A O10A 0.97(5) 6_565 ?
C11A C12A 1.50(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A O13 1.22(3) . ?

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
N2B Hg1 C11A 172.9(9) . . ?
C11A Hg1 N2A 175.8(11) . . ?
N2B Hg1 O5A 79.2(12) . . ?
C11A Hg1 O5A 104.5(9) . . ?
N2A Hg1 O5A 78.7(12) . . ?
N2B Hg1 O13 88.4(8) . 5_667 ?
C11A Hg1 O13 97.0(6) . 5_667 ?
N2A Hg1 O13 79.7(9) . 5_667 ?
O5A Hg1 O13 98.3(9) . 5_667 ?
C11A Hg1 Hg1 77.4(5) . 6_565 ?
N2A Hg1 Hg1 98.4(10) . 6_565 ?
O5A Hg1 Hg1 145.9(9) . 6_565 ?
O13 Hg1 Hg1 48.2(2) 5_667 6_565 ?
C3A N2A C7A 120.0 . . ?
C3A N2A Hg1 134.8(16) . . ?
C7A N2A Hg1 105.1(17) . . ?
C4A C3A N2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
N2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A Si8 113(2) . . ?
C7A C6A Si8 127(2) . . ?
C6A C7A N2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
N2A C7A H7A 120.0 . . ?
C10 Si8 C11 115(2) . . ?
C10 Si8 C9 104(2) . . ?
C11 Si8 C9 115(2) . . ?
C10 Si8 C6A 112(2) . . ?
C11 Si8 C6A 105.4(19) . . ?
C9 Si8 C6A 105.4(18) . . ?
Si8 C9 H9A 109.5 . . ?
Si8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si8 C10 H10A 109.5 . . ?
Si8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si8 103.0(14) . . ?
C12 C11 H11A 111.2 . . ?
Si8 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
Si8 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C11 87(2) . 6_565 ?
C11 C12 H12A 114.2 . . ?
C11 C12 H12A 114.2 6_565 . ?
C11 C12 H12B 114.2 . . ?
C11 C12 H12B 114.2 6_565 . ?
H12A C12 H12B 111.4 . . ?
C3B N2B C7B 120.0 . . ?
C3B N2B Hg1 118.6(14) . . ?
C7B N2B Hg1 121.4(14) . . ?
C4B C3B N2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
N2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B Si8B 130.0(18) . . ?
C7B C6B Si8B 109.9(17) . . ?
C6B C7B N2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
N2B C7B H7B 120.0 . . ?
C10B Si8B C6B 104.5(18) . . ?
C10B Si8B C9B 113(2) . . ?
C6B Si8B C9B 107.2(18) . . ?
C10B Si8B C11B 119.5(18) . . ?
C6B Si8B C11B 103.1(15) . . ?
C9B Si8B C11B 108.2(19) . . ?
Si8B C9B H9BA 109.5 . . ?
Si8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
Si8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si8B C10B H10D 109.5 . . ?
Si8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B Si8B 124(3) . . ?
C12B C11B H11E 106.4 . . ?
Si8B C11B H11E 106.4 . . ?
C12B C11B H11F 106.4 . . ?
Si8B C11B H11F 106.4 . . ?
H11E C11B H11F 106.5 . . ?
C11B C12B H12C 103.8 . . ?
C11B C12B H12C 103.8 6_565 . ?
C11B C12B H12D 103.8 . . ?
C11B C12B H12D 103.8 6_565 . ?
H12C C12B H12D 105.4 . . ?
Cl1A Cl1A O2A 134(7) 2_657 2_657 ?
Cl1A Cl1A O4A 85(6) 2_657 2_657 ?
O2A Cl1A O4A 140(3) 2_657 2_657 ?
Cl1A Cl1A O5A 133(3) 2_657 . ?
O2A Cl1A O5A 18(3) 2_657 . ?
O4A Cl1A O5A 132(3) 2_657 . ?
Cl1A Cl1A O2A 33(5) 2_657 . ?
O2A Cl1A O2A 127(3) 2_657 . ?
O4A Cl1A O2A 81(2) 2_657 . ?
O5A Cl1A O2A 114.4(15) . . ?
Cl1A Cl1A O4A 77(6) 2_657 . ?
O2A Cl1A O4A 92(3) 2_657 . ?
O4A Cl1A O4A 105(3) 2_657 . ?
O5A Cl1A O4A 109.8(19) . . ?
O2A Cl1A O4A 110.2(16) . . ?
Cl1A Cl1A O3A 112(5) 2_657 . ?
O2A Cl1A O3A 114(3) 2_657 . ?
O4A Cl1A O3A 28.2(16) 2_657 . ?
O5A Cl1A O3A 112.0(17) . . ?
O2A Cl1A O3A 108.4(16) . . ?
O4A Cl1A O3A 101.2(14) . . ?
Cl1A Cl1A O3A 54(4) 2_657 2_657 ?
O2A Cl1A O3A 114(4) 2_657 2_657 ?
O4A Cl1A O3A 93.0(15) 2_657 2_657 ?
O5A Cl1A O3A 131(3) . 2_657 ?
O2A Cl1A O3A 87(2) . 2_657 ?
O4A Cl1A O3A 24.8(17) . 2_657 ?
O3A Cl1A O3A 101(3) . 2_657 ?
Cl1A Cl1A O5A 37(2) 2_657 2_657 ?
O2A Cl1A O5A 113(2) 2_657 2_657 ?
O4A Cl1A O5A 95(2) 2_657 2_657 ?
O5A Cl1A O5A 103(3) . 2_657 ?
O2A Cl1A O5A 14(2) . 2_657 ?
O4A Cl1A O5A 108(2) . 2_657 ?
O3A Cl1A O5A 122(2) . 2_657 ?
O3A Cl1A O5A 88.6(18) 2_657 2_657 ?
O5A O2A Cl1A 121(8) 2_657 2_657 ?
O5A O2A Cl1A 121(7) 2_657 . ?
Cl1A O2A Cl1A 12.5(19) 2_657 . ?
O5A O2A O4A 168(8) 2_657 2_657 ?
Cl1A O2A O4A 51.0(16) 2_657 2_657 ?
Cl1A O2A O4A 48.8(16) . 2_657 ?
O4A O3A Cl1A 73(3) 2_657 . ?
O4A O3A Cl1A 60(3) 2_657 2_657 ?
Cl1A O3A Cl1A 14.1(13) . 2_657 ?
O3A O4A Cl1A 79(4) 2_657 2_657 ?
O3A O4A Cl1A 95(4) 2_657 . ?
Cl1A O4A Cl1A 17.5(13) 2_657 . ?
O3A O4A O2A 127(4) 2_657 2_657 ?
Cl1A O4A O2A 50.2(12) 2_657 2_657 ?
Cl1A O4A O2A 36.5(19) . 2_657 ?
O2A O5A Cl1A 41(6) 2_657 . ?
O2A O5A Cl1A 44(5) 2_657 2_657 ?
Cl1A O5A Cl1A 10.4(9) . 2_657 ?
O2A O5A Hg1 173(7) 2_657 . ?
Cl1A O5A Hg1 132(2) . . ?
Cl1A O5A Hg1 129(2) 2_657 . ?
Cl6A Cl6A O10A 102.6(14) 6_565 6_565 ?
Cl6A Cl6A O10A 59.3(12) 6_565 . ?
O10A Cl6A O10A 43(2) 6_565 . ?
Cl6A Cl6A O8A 80.8(5) 6_565 . ?
O10A Cl6A O8A 125.4(15) 6_565 . ?
O10A Cl6A O8A 113.5(14) . . ?
Cl6A Cl6A O9A 168.0(12) 6_565 . ?
O10A Cl6A O9A 66.4(19) 6_565 . ?
O10A Cl6A O9A 109.6(17) . . ?
O8A Cl6A O9A 101.3(12) . . ?
Cl6A Cl6A O7A 80.9(5) 6_565 . ?
O10A Cl6A O7A 126.0(15) 6_565 . ?
O10A Cl6A O7A 114.0(14) . . ?
O8A Cl6A O7A 108.4(13) . . ?
O9A Cl6A O7A 109.2(13) . . ?
Cl6A Cl6A O9A 9.1(9) 6_565 6_565 ?
O10A Cl6A O9A 94.2(16) 6_565 6_565 ?
O10A Cl6A O9A 51.0(15) . 6_565 ?
O8A Cl6A O9A 82.8(10) . 6_565 ?
O9A Cl6A O9A 159(2) . 6_565 ?
O7A Cl6A O9A 88.6(10) . 6_565 ?
Cl6A O7A Cl6A 18.2(10) 6_565 . ?
Cl6A O8A Cl6A 18.3(10) 6_565 . ?
Cl6A O9A O10A 51.0(8) . 6_565 ?
Cl6A O9A Cl6A 2.9(3) . 6_565 ?
O10A O9A Cl6A 48.4(8) 6_565 6_565 ?
O10A O10A Cl6A 77.4(14) 6_565 6_565 ?
O10A O10A Cl6A 59.3(12) 6_565 . ?
Cl6A O10A Cl6A 18.1(10) 6_565 . ?
O10A O10A O9A 139.6(10) 6_565 6_565 ?
Cl6A O10A O9A 62.6(14) 6_565 6_565 ?
Cl6A O10A O9A 80.6(15) . 6_565 ?
C12A C11A Hg1 109.0(13) . . ?
C12A C11A H11C 109.9 . . ?
Hg1 C11A H11C 109.9 . . ?
C12A C11A H11D 109.9 . . ?
Hg1 C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
O13 C12A C11A 120.7(11) . 6_565 ?
O13 C12A C11A 120.7(11) . . ?
C11A C12A C11A 118(2) 6_565 . ?
C12A O13 Hg1 128.4(8) . 5_667 ?
C12A O13 Hg1 128.4(9) . 2_657 ?
Hg1 O13 Hg1 83.5(5) 5_667 2_657 ?

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
C7A N2A C3A C4A 0.0 . . . . ?
Hg1 N2A C3A C4A 176(3) . . . . ?
N2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C5A C6A Si8 -175(2) . . . . ?
C5A C6A C7A N2A 0.0 . . . . ?
Si8 C6A C7A N2A 174(2) . . . . ?
C3A N2A C7A C6A 0.0 . . . . ?
Hg1 N2A C7A C6A -177(2) . . . . ?
C10 Si8 C11 C12 -179(4) . . . . ?
C9 Si8 C11 C12 -58(4) . . . . ?
C6A Si8 C11 C12 58(4) . . . . ?
Si8 C11 C12 C11 -175(2) . . . 6_565 ?
C7B N2B C3B C4B 0.0 . . . . ?
Hg1 N2B C3B C4B 180(2) . . . . ?
N2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C5B C6B Si8B -176(2) . . . . ?
C5B C6B C7B N2B 0.0 . . . . ?
Si8B C6B C7B N2B 176.5(18) . . . . ?
C3B N2B C7B C6B 0.0 . . . . ?
Hg1 N2B C7B C6B -180(2) . . . . ?
C5B C6B Si8B C10B -56(3) . . . . ?
C7B C6B Si8B C10B 128.2(19) . . . . ?
C5B C6B Si8B C9B -176(2) . . . . ?
C7B C6B Si8B C9B 8(2) . . . . ?
C5B C6B Si8B C11B 70(2) . . . . ?
C7B C6B Si8B C11B -106.2(15) . . . . ?
Si8B C11B C12B C11B 171(4) . . . 6_565 ?
Cl1A Cl1A O2A O5A -93(15) 2_657 . . 2_657 ?
O2A Cl1A O2A O5A 24(9) 2_657 . . 2_657 ?
O4A Cl1A O2A O5A 172(10) 2_657 . . 2_657 ?
O5A Cl1A O2A O5A 39(11) . . . 2_657 ?
O4A Cl1A O2A O5A -85(10) . . . 2_657 ?
O3A Cl1A O2A O5A 165(10) . . . 2_657 ?
O3A Cl1A O2A O5A -95(10) 2_657 . . 2_657 ?
O2A Cl1A O2A Cl1A 117(12) 2_657 . . 2_657 ?
O4A Cl1A O2A Cl1A -95(8) 2_657 . . 2_657 ?
O5A Cl1A O2A Cl1A 132(9) . . . 2_657 ?
O4A Cl1A O2A Cl1A 8(9) . . . 2_657 ?
O3A Cl1A O2A Cl1A -102(9) . . . 2_657 ?
O3A Cl1A O2A Cl1A -2(8) 2_657 . . 2_657 ?
O5A Cl1A O2A Cl1A 93(15) 2_657 . . 2_657 ?
Cl1A Cl1A O2A O4A 95(8) 2_657 . . 2_657 ?
O2A Cl1A O2A O4A -148(4) 2_657 . . 2_657 ?
O5A Cl1A O2A O4A -133(3) . . . 2_657 ?
O4A Cl1A O2A O4A 103(3) . . . 2_657 ?
O3A Cl1A O2A O4A -7(3) . . . 2_657 ?
O3A Cl1A O2A O4A 93.4(14) 2_657 . . 2_657 ?
O5A Cl1A O2A O4A -172(10) 2_657 . . 2_657 ?
Cl1A Cl1A O3A O4A -21(7) 2_657 . . 2_657 ?
O2A Cl1A O3A O4A 161(6) 2_657 . . 2_657 ?
O5A Cl1A O3A O4A 142(6) . . . 2_657 ?
O2A Cl1A O3A O4A 15(6) . . . 2_657 ?
O4A Cl1A O3A O4A -101(6) . . . 2_657 ?
O3A Cl1A O3A O4A -76(6) 2_657 . . 2_657 ?
O5A Cl1A O3A O4A 19(7) 2_657 . . 2_657 ?
O2A Cl1A O3A Cl1A -178(8) 2_657 . . 2_657 ?
O4A Cl1A O3A Cl1A 21(7) 2_657 . . 2_657 ?
O5A Cl1A O3A Cl1A 163(6) . . . 2_657 ?
O2A Cl1A O3A Cl1A 35(6) . . . 2_657 ?
O4A Cl1A O3A Cl1A -81(6) . . . 2_657 ?
O3A Cl1A O3A Cl1A -55(5) 2_657 . . 2_657 ?
O5A Cl1A O3A Cl1A 40(5) 2_657 . . 2_657 ?
Cl1A Cl1A O4A O3A -19(6) 2_657 . . 2_657 ?
O2A Cl1A O4A O3A -154(6) 2_657 . . 2_657 ?
O4A Cl1A O4A O3A 63(6) 2_657 . . 2_657 ?
O5A Cl1A O4A O3A -150(6) . . . 2_657 ?
O2A Cl1A O4A O3A -23(6) . . . 2_657 ?
O3A Cl1A O4A O3A 91(6) . . . 2_657 ?
O5A Cl1A O4A O3A -38(7) 2_657 . . 2_657 ?
O2A Cl1A O4A Cl1A -135(5) 2_657 . . 2_657 ?
O4A Cl1A O4A Cl1A 82(4) 2_657 . . 2_657 ?
O5A Cl1A O4A Cl1A -131(5) . . . 2_657 ?
O2A Cl1A O4A Cl1A -4(4) . . . 2_657 ?
O3A Cl1A O4A Cl1A 110(5) . . . 2_657 ?
O3A Cl1A O4A Cl1A 19(6) 2_657 . . 2_657 ?
O5A Cl1A O4A Cl1A -19(4) 2_657 . . 2_657 ?
Cl1A Cl1A O4A O2A 135(5) 2_657 . . 2_657 ?
O4A Cl1A O4A O2A -144(3) 2_657 . . 2_657 ?
O5A Cl1A O4A O2A 4(3) . . . 2_657 ?
O2A Cl1A O4A O2A 131(3) . . . 2_657 ?
O3A Cl1A O4A O2A -115(3) . . . 2_657 ?
O3A Cl1A O4A O2A 154(6) 2_657 . . 2_657 ?
O5A Cl1A O4A O2A 115(3) 2_657 . . 2_657 ?
Cl1A Cl1A O5A O2A -103(16) 2_657 . . 2_657 ?
O4A Cl1A O5A O2A 123(10) 2_657 . . 2_657 ?
O2A Cl1A O5A O2A -136(10) . . . 2_657 ?
O4A Cl1A O5A O2A -12(11) . . . 2_657 ?
O3A Cl1A O5A O2A 100(10) . . . 2_657 ?
O3A Cl1A O5A O2A -28(12) 2_657 . . 2_657 ?
O5A Cl1A O5A O2A -127(12) 2_657 . . 2_657 ?
O2A Cl1A O5A Cl1A 103(16) 2_657 . . 2_657 ?
O4A Cl1A O5A Cl1A -134(11) 2_657 . . 2_657 ?
O2A Cl1A O5A Cl1A -34(9) . . . 2_657 ?
O4A Cl1A O5A Cl1A 91(10) . . . 2_657 ?
O3A Cl1A O5A Cl1A -158(10) . . . 2_657 ?
O3A Cl1A O5A Cl1A 75(9) 2_657 . . 2_657 ?
O5A Cl1A O5A Cl1A -25(8) 2_657 . . 2_657 ?
Cl1A Cl1A O5A Hg1 77(9) 2_657 . . . ?
O2A Cl1A O5A Hg1 179(13) 2_657 . . . ?
O4A Cl1A O5A Hg1 -58(4) 2_657 . . . ?
O2A Cl1A O5A Hg1 43(4) . . . . ?
O4A Cl1A O5A Hg1 167(3) . . . . ?
O3A Cl1A O5A Hg1 -81(3) . . . . ?
O3A Cl1A O5A Hg1 152(2) 2_657 . . . ?
O5A Cl1A O5A Hg1 52(2) 2_657 . . . ?
O10A Cl6A O7A Cl6A 99(2) 6_565 . . 6_565 ?
O10A Cl6A O7A Cl6A 50.3(15) . . . 6_565 ?
O8A Cl6A O7A Cl6A -77.1(7) . . . 6_565 ?
O9A Cl6A O7A Cl6A 173.3(12) . . . 6_565 ?
O9A Cl6A O7A Cl6A 4.8(9) 6_565 . . 6_565 ?
O10A Cl6A O8A Cl6A -99.0(19) 6_565 . . 6_565 ?
O10A Cl6A O8A Cl6A -50.6(14) . . . 6_565 ?
O9A Cl6A O8A Cl6A -168.0(12) . . . 6_565 ?
O7A Cl6A O8A Cl6A 77.1(7) . . . 6_565 ?
O9A Cl6A O8A Cl6A -9.0(9) 6_565 . . 6_565 ?
Cl6A Cl6A O9A O10A 24(6) 6_565 . . 6_565 ?
O10A Cl6A O9A O10A 3.7(9) . . . 6_565 ?
O8A Cl6A O9A O10A 123.9(16) . . . 6_565 ?
O7A Cl6A O9A O10A -121.9(17) . . . 6_565 ?
O9A Cl6A O9A O10A 24(6) 6_565 . . 6_565 ?
O10A Cl6A O9A Cl6A -24(6) 6_565 . . 6_565 ?
O10A Cl6A O9A Cl6A -21(5) . . . 6_565 ?
O8A Cl6A O9A Cl6A 99(5) . . . 6_565 ?
O7A Cl6A O9A Cl6A -146(5) . . . 6_565 ?
O9A Cl6A O9A Cl6A -0.005(18) 6_565 . . 6_565 ?
Cl6A Cl6A O10A O10A 179.995(6) 6_565 . . 6_565 ?
O8A Cl6A O10A O10A -117.4(12) . . . 6_565 ?
O9A Cl6A O10A O10A -4.9(11) . . . 6_565 ?
O7A Cl6A O10A O10A 117.8(13) . . . 6_565 ?
O9A Cl6A O10A O10A -175.5(11) 6_565 . . 6_565 ?
O10A Cl6A O10A Cl6A 180.005(6) 6_565 . . 6_565 ?
O8A Cl6A O10A Cl6A 62.6(13) . . . 6_565 ?
O9A Cl6A O10A Cl6A 175.1(11) . . . 6_565 ?
O7A Cl6A O10A Cl6A -62.2(13) . . . 6_565 ?
O9A Cl6A O10A Cl6A 4.5(11) 6_565 . . 6_565 ?
Cl6A Cl6A O10A O9A -4.5(11) 6_565 . . 6_565 ?
O10A Cl6A O10A O9A 175.5(11) 6_565 . . 6_565 ?
O8A Cl6A O10A O9A 58.1(17) . . . 6_565 ?
O9A Cl6A O10A O9A 171(2) . . . 6_565 ?
O7A Cl6A O10A O9A -66.7(18) . . . 6_565 ?
Hg1 C11A C12A O13 93(2) . . . . ?
Hg1 C11A C12A C11A -83(2) . . . 6_565 ?
C11A C12A O13 Hg1 30(3) 6_565 . . 5_667 ?
C11A C12A O13 Hg1 -145.9(13) . . . 5_667 ?
C11A C12A O13 Hg1 145.9(13) 6_565 . . 2_657 ?
C11A C12A O13 Hg1 -30(3) . . . 2_657 ?

_refine_diff_density_max         2.206
_refine_diff_density_min         -3.045
_refine_diff_density_rms         0.338




























####################################################################### 
# 
# 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_HgClO42_monoanion_sq
_database_code_depnum_ccdc_archive 'CCDC 2090202'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-08-14 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Cl Hg N O7'
_chemical_formula_weight         542.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.7679(9)
_cell_length_b                   9.3962(11)
_cell_length_c                   13.2250(16)
_cell_angle_alpha                89.2330(10)
_cell_angle_beta                 84.7050(10)
_cell_angle_gamma                69.4530(10)
_cell_volume                     899.83(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    8.734
_shelx_estimated_absorpt_T_min   0.274
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2552
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16255
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4499
_reflns_number_gt                3821
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+7.5496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     218
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.060
_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
Hg1 Hg 0.01399(4) 0.26377(3) 0.57354(2) 0.03636(10) Uani 1 1 d . U . . .
C13L C 0.2040(10) 0.3679(9) 0.7327(6) 0.0421(15) Uani 1 1 d . U . . .
H13 H 0.083958 0.441940 0.746171 0.051 Uiso 1 1 calc R U . . .
C14L C 0.3447(10) 0.3766(9) 0.7844(6) 0.0422(15) Uani 1 1 d . U . . .
H14 H 0.322453 0.455297 0.833638 0.051 Uiso 1 1 calc R U . . .
N12L N 0.2317(8) 0.2567(7) 0.6632(4) 0.0344(12) Uani 1 1 d . U . . .
C11L C 0.3980(9) 0.1507(8) 0.6461(6) 0.0382(14) Uani 1 1 d . U . . .
H11 H 0.415546 0.070464 0.598835 0.046 Uiso 1 1 calc R U . . .
C10L C 0.5463(10) 0.1538(8) 0.6951(6) 0.0388(14) Uani 1 1 d . U . . .
H10 H 0.664632 0.077428 0.681441 0.047 Uiso 1 1 calc R U . . .
C9L C 0.5187(9) 0.2702(8) 0.7644(6) 0.0376(14) Uani 1 1 d . U . . .
O8L O 0.8386(7) 0.2193(8) 0.7781(5) 0.0566(16) Uani 1 1 d . U . . .
C7L C 0.6826(10) 0.2789(10) 0.8122(6) 0.0438(15) Uani 1 1 d . U . . .
O6L O 0.6293(7) 0.3673(7) 0.8977(4) 0.0501(13) Uani 1 1 d . U . . .
C5L C 0.8042(10) 0.5244(10) 0.9201(6) 0.0460(16) Uani 1 1 d . U . . .
H5L H 0.731847 0.594584 0.874667 0.055 Uiso 1 1 calc R U . . .
C4L C 0.7728(10) 0.3945(10) 0.9431(6) 0.0461(15) Uani 1 1 d . U . . .
O4A O -0.4101(13) 0.5759(11) 0.6862(8) 0.099(3) Uani 1 1 d . U . . .
O1E O -0.2048(7) 0.0371(6) 0.4727(4) 0.0454(12) Uani 1 1 d . U . . .
C3L C 0.8704(12) 0.2877(11) 1.0114(7) 0.0543(18) Uani 1 1 d . U . . .
H3L H 0.842409 0.198501 1.026141 0.065 Uiso 1 1 calc R U . . .
C3E C -0.1128(14) 0.1430(11) 0.3246(7) 0.060(2) Uani 1 1 d . U . . .
H3EA H -0.084230 0.040665 0.296149 0.091 Uiso 1 1 calc R U . . .
H3EB H -0.001711 0.170390 0.316815 0.091 Uiso 1 1 calc R U . . .
H3EC H -0.209956 0.215945 0.288541 0.091 Uiso 1 1 calc R U . . .
O3A O -0.3832(16) 0.7513(14) 0.5676(8) 0.123(3) Uani 1 1 d . U . . .
C2L C 1.0076(12) 0.3162(11) 1.0563(7) 0.0538(18) Uani 1 1 d . U . . .
H2L H 1.074333 0.245939 1.103417 0.065 Uiso 1 1 calc R U . . .
O2A O -0.1306(10) 0.5873(9) 0.6339(9) 0.103(3) Uani 1 1 d . U . . .
C1L C 1.0518(10) 0.4460(9) 1.0345(6) 0.0436(16) Uani 1 1 d . U . . .
Cl1A Cl -0.3178(2) 0.6743(2) 0.65264(16) 0.0445(4) Uani 1 1 d . U . . .
O1A O -0.3333(17) 0.7808(11) 0.7297(8) 0.120(3) Uani 1 1 d . U . . .
C1E C -0.1765(9) 0.1462(8) 0.4324(6) 0.0384(14) Uani 1 1 d . U . . .
C2E C -0.2104(10) 0.2886(8) 0.4916(6) 0.0398(15) Uani 1 1 d . U . . .
H2E1 H -0.323716 0.310693 0.538703 0.048 Uiso 1 1 calc R U . . .
H2E2 H -0.228441 0.374842 0.444906 0.048 Uiso 1 1 calc 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
Hg1 C2E 2.079(7) . ?
Hg1 N12L 2.135(5) . ?
C13L N12L 1.347(8) . ?
C13L C14L 1.368(10) . ?
C13L H13 0.9500 . ?
C14L C9L 1.374(10) . ?
C14L H14 0.9500 . ?
N12L C11L 1.327(9) . ?
C11L C10L 1.382(9) . ?
C11L H11 0.9500 . ?
C10L C9L 1.381(9) . ?
C10L H10 0.9500 . ?
C9L C7L 1.500(9) . ?
O8L C7L 1.190(9) . ?
C7L O6L 1.355(9) . ?
O6L C4L 1.413(8) . ?
C5L C4L 1.352(12) . ?
C5L C1L 1.427(10) 2_767 ?
C5L H5L 0.9500 . ?
C4L C3L 1.403(13) . ?
O4A Cl1A 1.400(8) . ?
O1E C1E 1.227(9) . ?
C3L C2L 1.372(11) . ?
C3L H3L 0.9500 . ?
C3E C1E 1.463(12) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
O3A Cl1A 1.369(9) . ?
C2L C1L 1.398(13) . ?
C2L H2L 0.9500 . ?
O2A Cl1A 1.396(8) . ?
C1L C1L 1.430(16) 2_767 ?
Cl1A O1A 1.405(9) . ?
C1E C2E 1.489(9) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?

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
C2E Hg1 N12L 175.2(2) . . ?
N12L C13L C14L 121.5(7) . . ?
N12L C13L H13 119.2 . . ?
C14L C13L H13 119.2 . . ?
C13L C14L C9L 119.2(6) . . ?
C13L C14L H14 120.4 . . ?
C9L C14L H14 120.4 . . ?
C11L N12L C13L 119.5(6) . . ?
C11L N12L Hg1 120.8(4) . . ?
C13L N12L Hg1 119.5(5) . . ?
N12L C11L C10L 121.8(6) . . ?
N12L C11L H11 119.1 . . ?
C10L C11L H11 119.1 . . ?
C9L C10L C11L 118.6(6) . . ?
C9L C10L H10 120.7 . . ?
C11L C10L H10 120.7 . . ?
C14L C9L C10L 119.3(6) . . ?
C14L C9L C7L 122.3(6) . . ?
C10L C9L C7L 118.4(6) . . ?
O8L C7L O6L 124.5(7) . . ?
O8L C7L C9L 124.4(7) . . ?
O6L C7L C9L 111.1(6) . . ?
C7L O6L C4L 115.4(6) . . ?
C4L C5L C1L 118.6(8) . 2_767 ?
C4L C5L H5L 120.7 . . ?
C1L C5L H5L 120.7 2_767 . ?
C5L C4L C3L 124.0(7) . . ?
C5L C4L O6L 117.8(8) . . ?
C3L C4L O6L 118.2(8) . . ?
C2L C3L C4L 117.7(9) . . ?
C2L C3L H3L 121.1 . . ?
C4L C3L H3L 121.1 . . ?
C1E C3E H3EA 109.5 . . ?
C1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C1E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C3L C2L C1L 121.8(9) . . ?
C3L C2L H2L 119.1 . . ?
C1L C2L H2L 119.1 . . ?
C2L C1L C5L 122.1(8) . 2_767 ?
C2L C1L C1L 119.1(9) . 2_767 ?
C5L C1L C1L 118.8(10) 2_767 2_767 ?
O3A Cl1A O2A 110.4(7) . . ?
O3A Cl1A O4A 113.0(7) . . ?
O2A Cl1A O4A 107.5(6) . . ?
O3A Cl1A O1A 108.5(7) . . ?
O2A Cl1A O1A 107.1(7) . . ?
O4A Cl1A O1A 110.2(6) . . ?
O1E C1E C3E 121.6(7) . . ?
O1E C1E C2E 120.8(7) . . ?
C3E C1E C2E 117.6(7) . . ?
C1E C2E Hg1 109.5(5) . . ?
C1E C2E H2E1 109.8 . . ?
Hg1 C2E H2E1 109.8 . . ?
C1E C2E H2E2 109.8 . . ?
Hg1 C2E H2E2 109.8 . . ?
H2E1 C2E H2E2 108.2 . . ?

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
N12L C13L C14L C9L 0.5(13) . . . . ?
C14L C13L N12L C11L 1.8(12) . . . . ?
C14L C13L N12L Hg1 -173.2(6) . . . . ?
C13L N12L C11L C10L -2.4(12) . . . . ?
Hg1 N12L C11L C10L 172.6(6) . . . . ?
N12L C11L C10L C9L 0.6(12) . . . . ?
C13L C14L C9L C10L -2.2(13) . . . . ?
C13L C14L C9L C7L 175.3(8) . . . . ?
C11L C10L C9L C14L 1.7(12) . . . . ?
C11L C10L C9L C7L -176.0(7) . . . . ?
C14L C9L C7L O8L -157.7(9) . . . . ?
C10L C9L C7L O8L 19.9(14) . . . . ?
C14L C9L C7L O6L 20.5(12) . . . . ?
C10L C9L C7L O6L -161.9(8) . . . . ?
O8L C7L O6L C4L 4.0(13) . . . . ?
C9L C7L O6L C4L -174.2(7) . . . . ?
C1L C5L C4L C3L 1.8(12) 2_767 . . . ?
C1L C5L C4L O6L 179.8(6) 2_767 . . . ?
C7L O6L C4L C5L 95.8(9) . . . . ?
C7L O6L C4L C3L -86.1(9) . . . . ?
C5L C4L C3L C2L -1.0(13) . . . . ?
O6L C4L C3L C2L -179.0(7) . . . . ?
C4L C3L C2L C1L -0.8(13) . . . . ?
C3L C2L C1L C5L -179.2(8) . . . 2_767 ?
C3L C2L C1L C1L 1.6(14) . . . 2_767 ?
O1E C1E C2E Hg1 81.4(7) . . . . ?
C3E C1E C2E Hg1 -100.0(7) . . . . ?

_refine_diff_density_max         2.697
_refine_diff_density_min         -3.031
_refine_diff_density_rms         0.209

























####################################################################### 
# 
# 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_HgClO4_dianion_sq
_database_code_depnum_ccdc_archive 'CCDC 2090200'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Cl4 Hg4 N4 O18 Si4'
_chemical_formula_weight         1941.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.1453(8)
_cell_length_b                   17.4789(7)
_cell_length_c                   8.6030(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.8211(12)
_cell_angle_gamma                90
_cell_volume                     3073.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      28.10

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    10.275
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22816
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3938
_reflns_number_gt                3318
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+116.6141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3938
_refine_ls_number_parameters     288
_refine_ls_number_restraints     604
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.149
_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
Hg1 Hg 0.41372(2) 0.39954(3) 0.81051(5) 0.03826(17) Uani 1 1 d . U . . .
N2A N 0.3184(8) 0.3845(11) 0.869(3) 0.022(4) Uani 0.49(2) 1 d G U P A 1
C3A C 0.3058(8) 0.3845(12) 1.020(2) 0.031(4) Uani 0.49(2) 1 d G U P A 1
H3A H 0.340335 0.393212 1.113375 0.038 Uiso 0.49(2) 1 calc R U P A 1
C4A C 0.2426(10) 0.3717(12) 1.034(2) 0.031(4) Uani 0.49(2) 1 d G U P A 1
H4A H 0.233994 0.371749 1.137259 0.038 Uiso 0.49(2) 1 calc R U P A 1
C5A C 0.1920(8) 0.3590(12) 0.898(2) 0.028(4) Uani 0.49(2) 1 d G U P A 1
H5A H 0.148873 0.350242 0.907204 0.034 Uiso 0.49(2) 1 calc R U P A 1
C6A C 0.2047(8) 0.3589(12) 0.747(2) 0.022(4) Uani 0.49(2) 1 d G U P A 1
C7A C 0.2678(10) 0.3717(11) 0.732(2) 0.023(4) Uani 0.49(2) 1 d G U P A 1
H7A H 0.276433 0.371659 0.629375 0.027 Uiso 0.49(2) 1 calc R U P A 1
Si8 Si 0.1323(5) 0.3510(8) 0.5578(11) 0.0253(19) Uani 0.49(2) 1 d D U P A 1
C9 C 0.1673(14) 0.3382(19) 0.381(4) 0.032(6) Uani 0.49(2) 1 d . U P A 1
H9A H 0.201575 0.299001 0.405505 0.049 Uiso 0.49(2) 1 calc R U P A 1
H9B H 0.186161 0.386741 0.357285 0.049 Uiso 0.49(2) 1 calc R U P A 1
H9C H 0.132687 0.322277 0.287535 0.049 Uiso 0.49(2) 1 calc R U P A 1
C10 C 0.0809(15) 0.2677(19) 0.580(4) 0.045(6) Uani 0.49(2) 1 d . U P A 1
H10A H 0.048717 0.258082 0.477605 0.067 Uiso 0.49(2) 1 calc R U P A 1
H10B H 0.058231 0.278514 0.663502 0.067 Uiso 0.49(2) 1 calc R U P A 1
H10C H 0.108747 0.222446 0.610298 0.067 Uiso 0.49(2) 1 calc R U P A 1
C11 C 0.0840(10) 0.4415(9) 0.545(4) 0.036(5) Uani 0.49(2) 1 d D U P A 1
H11A H 0.047315 0.442836 0.447122 0.043 Uiso 0.49(2) 1 calc R U P A 1
H11B H 0.066644 0.448260 0.640991 0.043 Uiso 0.49(2) 1 calc R U P A 1
C12 C 0.1345(16) 0.500000 0.540(6) 0.034(6) Uani 0.49(2) 2 d DS TU P A 1
H12A H 0.148616 0.500000 0.438338 0.040 Uiso 0.49(2) 2 calc R U P A 1
H12B H 0.172498 0.500000 0.634756 0.040 Uiso 0.49(2) 2 calc R U P A 1
N2B N 0.3264(8) 0.3666(11) 0.855(2) 0.024(4) Uani 0.51(2) 1 d G U P A 2
C3B C 0.3172(7) 0.3653(12) 1.009(2) 0.028(4) Uani 0.51(2) 1 d G U P A 2
H3B H 0.352905 0.375259 1.098985 0.034 Uiso 0.51(2) 1 calc R U P A 2
C4B C 0.2557(8) 0.3493(12) 1.0313(18) 0.027(4) Uani 0.51(2) 1 d G U P A 2
H4B H 0.249431 0.348448 1.136711 0.033 Uiso 0.51(2) 1 calc R U P A 2
C5B C 0.2035(7) 0.3347(11) 0.899(2) 0.025(4) Uani 0.51(2) 1 d G U P A 2
H5B H 0.161450 0.323843 0.914722 0.030 Uiso 0.51(2) 1 calc R U P A 2
C6B C 0.2127(8) 0.3360(11) 0.7451(19) 0.022(4) Uani 0.51(2) 1 d G U P A 2
C7B C 0.2741(9) 0.3520(11) 0.7227(19) 0.023(4) Uani 0.51(2) 1 d G U P A 2
H7B H 0.280415 0.352860 0.617276 0.028 Uiso 0.51(2) 1 calc R U P A 2
Si8B Si 0.1453(5) 0.3242(7) 0.5539(10) 0.0243(18) Uani 0.51(2) 1 d . U P A 2
C9B C 0.1839(15) 0.3212(17) 0.380(4) 0.035(6) Uani 0.51(2) 1 d . U P A 2
H9BA H 0.153749 0.296807 0.287692 0.053 Uiso 0.51(2) 1 calc R U P A 2
H9BB H 0.224664 0.291894 0.410449 0.053 Uiso 0.51(2) 1 calc R U P A 2
H9BC H 0.193294 0.373497 0.351242 0.053 Uiso 0.51(2) 1 calc R U P A 2
C10B C 0.1031(14) 0.2320(17) 0.572(3) 0.043(6) Uani 0.51(2) 1 d . U P A 2
H10D H 0.072553 0.219587 0.469156 0.064 Uiso 0.51(2) 1 calc R U P A 2
H10E H 0.079061 0.237022 0.655209 0.064 Uiso 0.51(2) 1 calc R U P A 2
H10F H 0.135682 0.191127 0.602441 0.064 Uiso 0.51(2) 1 calc R U P A 2
C11B C 0.0955(10) 0.4168(11) 0.541(3) 0.031(4) Uani 0.51(2) 1 d D U P A 2
H11E H 0.063741 0.415651 0.434354 0.037 Uiso 0.51(2) 1 calc R U P A 2
H11F H 0.069375 0.410850 0.621061 0.037 Uiso 0.51(2) 1 calc R U P A 2
C12B C 0.1224(19) 0.500000 0.563(6) 0.039(6) Uani 0.51(2) 2 d DS TU P A 2
H12C H 0.149263 0.500001 0.675157 0.047 Uiso 0.51(2) 2 calc R U P A 2
H12D H 0.154437 0.500001 0.496333 0.047 Uiso 0.51(2) 2 calc R U P A 2
Cl1A Cl 0.4899(5) 0.2290(3) 0.993(2) 0.043(2) Uani 0.5 1 d D U P . .
O2A O 0.5491(9) 0.2643(15) 0.996(3) 0.070(7) Uani 0.5 1 d D U P A .
O3A O 0.4755(11) 0.1755(12) 0.868(3) 0.070(6) Uani 0.5 1 d D U P A .
O4A O 0.4945(12) 0.1841(15) 1.129(3) 0.080(7) Uani 0.5 1 d D U P A .
O5A O 0.4387(11) 0.2805(12) 0.970(4) 0.066(7) Uani 0.5 1 d D U P A .
Cl6A Cl 0.3297(2) 0.5141(3) 0.4220(5) 0.0260(17) Uani 0.5 1 d D U P . .
O7A O 0.2678(4) 0.500000 0.3197(15) 0.055(3) Uani 1 2 d DS TU P . .
O8A O 0.3278(6) 0.500000 0.5810(9) 0.043(3) Uani 1 2 d DS TU P . .
O9A O 0.3451(9) 0.5915(6) 0.422(2) 0.051(4) Uani 0.5 1 d D U P . .
O10A O 0.3774(7) 0.4693(10) 0.382(2) 0.060(5) Uani 0.5 1 d D U P . .
C11A C 0.5001(5) 0.4267(6) 0.7438(13) 0.029(2) Uani 1 1 d . U . . .
H11C H 0.532767 0.385546 0.779243 0.035 Uiso 1 1 calc R U . . .
H11D H 0.490700 0.431029 0.625387 0.035 Uiso 1 1 calc R U . . .
C12A C 0.5267(7) 0.500000 0.8190(17) 0.025(3) Uani 1 2 d S TU P . .
O13 O 0.5696(5) 0.500000 0.9500(12) 0.028(2) Uani 1 2 d S TU P . .


_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 N2B 2.060(14) . ?
Hg1 C11A 2.104(10) . ?
Hg1 N2A 2.215(16) . ?
Hg1 O5A 2.47(2) . ?
N2A C3A 1.3900 . ?
N2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A Si8 1.930(17) . ?
C7A H7A 0.9500 . ?
Si8 C10 1.86(3) . ?
Si8 C9 1.87(3) . ?
Si8 C11 1.872(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.489(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2B C3B 1.3900 . ?
N2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B Si8B 1.891(16) . ?
C7B H7B 0.9500 . ?
Si8B C10B 1.87(3) . ?
Si8B C9B 1.88(3) . ?
Si8B C11B 1.92(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.556(17) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
Cl1A Cl1A 0.41(2) 2_657 ?
Cl1A O2A 1.05(2) 2_657 ?
Cl1A O5A 1.383(8) . ?
Cl1A O2A 1.389(8) . ?
Cl1A O4A 1.391(8) . ?
Cl1A O3A 1.400(8) . ?
Cl1A O4A 1.42(3) 2_657 ?
Cl1A O3A 1.55(2) 2_657 ?
Cl1A O5A 1.72(2) 2_657 ?
O2A O5A 0.44(3) 2_657 ?
O3A O4A 0.65(3) 2_657 ?
Cl6A Cl6A 0.492(11) 6_565 ?
Cl6A O10A 1.180(11) 6_565 ?
Cl6A O10A 1.386(8) . ?
Cl6A O9A 1.392(8) . ?
Cl6A O7A 1.400(7) . ?
Cl6A O8A 1.401(7) . ?
Cl6A O9A 1.875(12) 6_565 ?
O9A O10A 1.36(3) 6_565 ?
O10A O10A 1.07(4) 6_565 ?
C11A C12A 1.479(13) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A O13 1.253(17) . ?

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
N2B Hg1 C11A 174.2(6) . . ?
C11A Hg1 N2A 173.2(6) . . ?
N2B Hg1 O5A 74.8(8) . . ?
C11A Hg1 O5A 105.3(6) . . ?
N2A Hg1 O5A 81.5(8) . . ?
C3A N2A C7A 120.0 . . ?
C3A N2A Hg1 128.0(10) . . ?
C7A N2A Hg1 112.0(10) . . ?
C4A C3A N2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
N2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A Si8 120.7(11) . . ?
C5A C6A Si8 119.1(11) . . ?
C6A C7A N2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
N2A C7A H7A 120.0 . . ?
C10 Si8 C9 110.8(15) . . ?
C10 Si8 C11 110.1(13) . . ?
C9 Si8 C11 112.2(14) . . ?
C10 Si8 C6A 109.2(12) . . ?
C9 Si8 C6A 107.5(11) . . ?
C11 Si8 C6A 106.9(11) . . ?
Si8 C9 H9A 109.5 . . ?
Si8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si8 C10 H10A 109.5 . . ?
Si8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Si8 101.3(11) . . ?
C12 C11 H11A 111.5 . . ?
Si8 C11 H11A 111.5 . . ?
C12 C11 H11B 111.5 . . ?
Si8 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C11 C12 C11 86.8(19) . 6_565 ?
C11 C12 H12A 114.2 . . ?
C11 C12 H12A 114.2 6_565 . ?
C11 C12 H12B 114.2 . . ?
C11 C12 H12B 114.2 6_565 . ?
H12A C12 H12B 111.3 . . ?
C3B N2B C7B 120.0 . . ?
C3B N2B Hg1 122.1(9) . . ?
C7B N2B Hg1 117.7(10) . . ?
C4B C3B N2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
N2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B Si8B 124.8(10) . . ?
C7B C6B Si8B 115.1(10) . . ?
C6B C7B N2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
N2B C7B H7B 120.0 . . ?
C10B Si8B C9B 111.0(14) . . ?
C10B Si8B C6B 106.9(11) . . ?
C9B Si8B C6B 108.2(12) . . ?
C10B Si8B C11B 117.7(12) . . ?
C9B Si8B C11B 108.8(13) . . ?
C6B Si8B C11B 103.8(9) . . ?
Si8B C9B H9BA 109.5 . . ?
Si8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
Si8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si8B C10B H10D 109.5 . . ?
Si8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B Si8B 127.0(18) . . ?
C12B C11B H11E 105.6 . . ?
Si8B C11B H11E 105.6 . . ?
C12B C11B H11F 105.6 . . ?
Si8B C11B H11F 105.6 . . ?
H11E C11B H11F 106.1 . . ?
C11B C12B C11B 138(3) 6_565 . ?
C11B C12B H12C 102.5 6_565 . ?
C11B C12B H12C 102.5 . . ?
C11B C12B H12D 102.5 6_565 . ?
C11B C12B H12D 102.5 . . ?
H12C C12B H12D 104.9 . . ?
Cl1A Cl1A O2A 139(3) 2_657 2_657 ?
Cl1A Cl1A O5A 139.1(13) 2_657 . ?
O2A Cl1A O5A 14(2) 2_657 . ?
Cl1A Cl1A O2A 30(3) 2_657 . ?
O2A Cl1A O2A 117(3) 2_657 . ?
O5A Cl1A O2A 112.5(10) . . ?
Cl1A Cl1A O4A 85(4) 2_657 . ?
O2A Cl1A O4A 98(2) 2_657 . ?
O5A Cl1A O4A 111.9(15) . . ?
O2A Cl1A O4A 111.5(13) . . ?
Cl1A Cl1A O3A 103(4) 2_657 . ?
O2A Cl1A O3A 116(2) 2_657 . ?
O5A Cl1A O3A 108.3(13) . . ?
O2A Cl1A O3A 109.2(13) . . ?
O4A Cl1A O3A 103.0(11) . . ?
Cl1A Cl1A O4A 78(4) 2_657 2_657 ?
O2A Cl1A O4A 136(3) 2_657 2_657 ?
O5A Cl1A O4A 125(2) . 2_657 ?
O2A Cl1A O4A 83.1(15) . 2_657 ?
O4A Cl1A O4A 109(2) . 2_657 ?
O3A Cl1A O4A 26.5(12) . 2_657 ?
Cl1A Cl1A O3A 62(3) 2_657 2_657 ?
O2A Cl1A O3A 121(3) 2_657 2_657 ?
O5A Cl1A O3A 134.8(19) . 2_657 ?
O2A Cl1A O3A 90.5(16) . 2_657 ?
O4A Cl1A O3A 24.7(13) . 2_657 ?
O3A Cl1A O3A 99(2) . 2_657 ?
O4A Cl1A O3A 94.9(11) 2_657 2_657 ?
Cl1A Cl1A O5A 31.8(11) 2_657 2_657 ?
O2A Cl1A O5A 110.4(13) 2_657 2_657 ?
O5A Cl1A O5A 108(2) . 2_657 ?
O2A Cl1A O5A 11.0(17) . 2_657 ?
O4A Cl1A O5A 105.7(18) . 2_657 ?
O3A Cl1A O5A 120.0(18) . 2_657 ?
O4A Cl1A O5A 93.9(17) 2_657 2_657 ?
O3A Cl1A O5A 87.4(13) 2_657 2_657 ?
O5A O2A Cl1A 131(7) 2_657 2_657 ?
O5A O2A Cl1A 132(6) 2_657 . ?
Cl1A O2A Cl1A 11.3(10) 2_657 . ?
O4A O3A Cl1A 78(3) 2_657 . ?
O4A O3A Cl1A 64(2) 2_657 2_657 ?
Cl1A O3A Cl1A 15.1(9) . 2_657 ?
O3A O4A Cl1A 91(3) 2_657 . ?
O3A O4A Cl1A 75(3) 2_657 2_657 ?
Cl1A O4A Cl1A 16.9(8) . 2_657 ?
O2A O5A Cl1A 35(5) 2_657 . ?
O2A O5A Cl1A 37(5) 2_657 2_657 ?
Cl1A O5A Cl1A 9.0(4) . 2_657 ?
O2A O5A Hg1 156(7) 2_657 . ?
Cl1A O5A Hg1 132.6(16) . . ?
Cl1A O5A Hg1 126.7(18) 2_657 . ?
Cl6A Cl6A O10A 104.3(10) 6_565 6_565 ?
Cl6A Cl6A O10A 55.6(9) 6_565 . ?
O10A Cl6A O10A 48.6(18) 6_565 . ?
Cl6A Cl6A O9A 166.5(8) 6_565 . ?
O10A Cl6A O9A 63.0(13) 6_565 . ?
O10A Cl6A O9A 111.5(12) . . ?
Cl6A Cl6A O7A 79.9(2) 6_565 . ?
O10A Cl6A O7A 126.3(11) 6_565 . ?
O10A Cl6A O7A 111.6(9) . . ?
O9A Cl6A O7A 110.7(8) . . ?
Cl6A Cl6A O8A 79.9(2) 6_565 . ?
O10A Cl6A O8A 124.5(10) 6_565 . ?
O10A Cl6A O8A 110.3(9) . . ?
O9A Cl6A O8A 103.5(8) . . ?
O7A Cl6A O8A 109.1(8) . . ?
Cl6A Cl6A O9A 10.0(6) 6_565 6_565 ?
O10A Cl6A O9A 94.7(12) 6_565 6_565 ?
O10A Cl6A O9A 46.2(10) . 6_565 ?
O9A Cl6A O9A 156.6(15) . 6_565 ?
O7A Cl6A O9A 87.8(6) . 6_565 ?
O8A Cl6A O9A 82.7(6) . 6_565 ?
Cl6A O7A Cl6A 20.3(5) 6_565 . ?
Cl6A O8A Cl6A 20.2(5) 6_565 . ?
O10A O9A Cl6A 50.8(6) 6_565 . ?
O10A O9A Cl6A 47.5(5) 6_565 6_565 ?
Cl6A O9A Cl6A 3.5(2) . 6_565 ?
O10A O10A Cl6A 75.7(10) 6_565 6_565 ?
O10A O10A O9A 141.7(7) 6_565 6_565 ?
Cl6A O10A O9A 66.2(11) 6_565 6_565 ?
O10A O10A Cl6A 55.6(9) 6_565 . ?
Cl6A O10A Cl6A 20.1(5) 6_565 . ?
O9A O10A Cl6A 86.3(11) 6_565 . ?
C12A C11A Hg1 109.6(7) . . ?
C12A C11A H11C 109.7 . . ?
Hg1 C11A H11C 109.7 . . ?
C12A C11A H11D 109.7 . . ?
Hg1 C11A H11D 109.7 . . ?
H11C C11A H11D 108.2 . . ?
O13 C12A C11A 120.0(6) . . ?
O13 C12A C11A 120.0(7) . 6_565 ?
C11A C12A C11A 119.9(13) . 6_565 ?

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
C7A N2A C3A C4A 0.0 . . . . ?
Hg1 N2A C3A C4A -178.0(12) . . . . ?
N2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C5A C6A Si8 -174.0(12) . . . . ?
C5A C6A C7A N2A 0.0 . . . . ?
Si8 C6A C7A N2A 173.9(12) . . . . ?
C3A N2A C7A C6A 0.0 . . . . ?
Hg1 N2A C7A C6A 178.3(10) . . . . ?
C10 Si8 C11 C12 176(3) . . . . ?
C9 Si8 C11 C12 -60(3) . . . . ?
C6A Si8 C11 C12 58(3) . . . . ?
Si8 C11 C12 C11 -175.4(14) . . . 6_565 ?
C7B N2B C3B C4B 0.0 . . . . ?
Hg1 N2B C3B C4B 174.2(12) . . . . ?
N2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C4B C5B C6B Si8B -175.5(12) . . . . ?
C5B C6B C7B N2B 0.0 . . . . ?
Si8B C6B C7B N2B 175.9(11) . . . . ?
C3B N2B C7B C6B 0.0 . . . . ?
Hg1 N2B C7B C6B -174.4(11) . . . . ?
C5B C6B Si8B C10B -55.3(15) . . . . ?
C7B C6B Si8B C10B 129.0(13) . . . . ?
C5B C6B Si8B C9B -174.9(12) . . . . ?
C7B C6B Si8B C9B 9.4(13) . . . . ?
C5B C6B Si8B C11B 69.7(12) . . . . ?
C7B C6B Si8B C11B -106.0(10) . . . . ?
Si8B C11B C12B C11B 171(3) . . . 6_565 ?
Cl1A Cl1A O2A O5A -91(15) 2_657 . . 2_657 ?
O2A Cl1A O2A O5A 52(10) 2_657 . . 2_657 ?
O5A Cl1A O2A O5A 66(11) . . . 2_657 ?
O4A Cl1A O2A O5A -60(11) . . . 2_657 ?
O3A Cl1A O2A O5A -173(10) . . . 2_657 ?
O4A Cl1A O2A O5A -168(10) 2_657 . . 2_657 ?
O3A Cl1A O2A O5A -74(10) 2_657 . . 2_657 ?
O2A Cl1A O2A Cl1A 143(11) 2_657 . . 2_657 ?
O5A Cl1A O2A Cl1A 157(10) . . . 2_657 ?
O4A Cl1A O2A Cl1A 31(9) . . . 2_657 ?
O3A Cl1A O2A Cl1A -83(9) . . . 2_657 ?
O4A Cl1A O2A Cl1A -78(9) 2_657 . . 2_657 ?
O3A Cl1A O2A Cl1A 17(8) 2_657 . . 2_657 ?
O5A Cl1A O2A Cl1A 91(15) 2_657 . . 2_657 ?
Cl1A Cl1A O3A O4A -20(6) 2_657 . . 2_657 ?
O2A Cl1A O3A O4A 146(5) 2_657 . . 2_657 ?
O5A Cl1A O3A O4A 134(5) . . . 2_657 ?
O2A Cl1A O3A O4A 11(5) . . . 2_657 ?
O4A Cl1A O3A O4A -108(5) . . . 2_657 ?
O3A Cl1A O3A O4A -83(5) 2_657 . . 2_657 ?
O5A Cl1A O3A O4A 9(5) 2_657 . . 2_657 ?
O2A Cl1A O3A Cl1A 166(6) 2_657 . . 2_657 ?
O5A Cl1A O3A Cl1A 153(4) . . . 2_657 ?
O2A Cl1A O3A Cl1A 31(4) . . . 2_657 ?
O4A Cl1A O3A Cl1A -88(4) . . . 2_657 ?
O4A Cl1A O3A Cl1A 20(6) 2_657 . . 2_657 ?
O3A Cl1A O3A Cl1A -63(3) 2_657 . . 2_657 ?
O5A Cl1A O3A Cl1A 29(3) 2_657 . . 2_657 ?
Cl1A Cl1A O4A O3A -19(5) 2_657 . . 2_657 ?
O2A Cl1A O4A O3A -157(5) 2_657 . . 2_657 ?
O5A Cl1A O4A O3A -160(5) . . . 2_657 ?
O2A Cl1A O4A O3A -34(5) . . . 2_657 ?
O3A Cl1A O4A O3A 83(5) . . . 2_657 ?
O4A Cl1A O4A O3A 57(5) 2_657 . . 2_657 ?
O5A Cl1A O4A O3A -43(5) 2_657 . . 2_657 ?
O2A Cl1A O4A Cl1A -139(4) 2_657 . . 2_657 ?
O5A Cl1A O4A Cl1A -142(3) . . . 2_657 ?
O2A Cl1A O4A Cl1A -15(3) . . . 2_657 ?
O3A Cl1A O4A Cl1A 102(3) . . . 2_657 ?
O4A Cl1A O4A Cl1A 75(3) 2_657 . . 2_657 ?
O3A Cl1A O4A Cl1A 19(5) 2_657 . . 2_657 ?
O5A Cl1A O4A Cl1A -25(3) 2_657 . . 2_657 ?
Cl1A Cl1A O5A O2A -97(14) 2_657 . . 2_657 ?
O2A Cl1A O5A O2A -114(11) . . . 2_657 ?
O4A Cl1A O5A O2A 12(11) . . . 2_657 ?
O3A Cl1A O5A O2A 125(11) . . . 2_657 ?
O4A Cl1A O5A O2A 149(10) 2_657 . . 2_657 ?
O3A Cl1A O5A O2A 1(12) 2_657 . . 2_657 ?
O5A Cl1A O5A O2A -103(11) 2_657 . . 2_657 ?
O2A Cl1A O5A Cl1A 97(14) 2_657 . . 2_657 ?
O2A Cl1A O5A Cl1A -17(8) . . . 2_657 ?
O4A Cl1A O5A Cl1A 109(9) . . . 2_657 ?
O3A Cl1A O5A Cl1A -138(9) . . . 2_657 ?
O4A Cl1A O5A Cl1A -115(9) 2_657 . . 2_657 ?
O3A Cl1A O5A Cl1A 98(9) 2_657 . . 2_657 ?
O5A Cl1A O5A Cl1A -7(7) 2_657 . . 2_657 ?
Cl1A Cl1A O5A Hg1 52(9) 2_657 . . . ?
O2A Cl1A O5A Hg1 149(12) 2_657 . . . ?
O2A Cl1A O5A Hg1 35(3) . . . . ?
O4A Cl1A O5A Hg1 161(2) . . . . ?
O3A Cl1A O5A Hg1 -86(2) . . . . ?
O4A Cl1A O5A Hg1 -63(3) 2_657 . . . ?
O3A Cl1A O5A Hg1 149.9(16) 2_657 . . . ?
O5A Cl1A O5A Hg1 45.5(19) 2_657 . . . ?
O10A Cl6A O7A Cl6A 100.3(13) 6_565 . . 6_565 ?
O10A Cl6A O7A Cl6A 46.6(10) . . . 6_565 ?
O9A Cl6A O7A Cl6A 171.3(9) . . . 6_565 ?
O8A Cl6A O7A Cl6A -75.5(4) . . . 6_565 ?
O9A Cl6A O7A Cl6A 6.0(6) 6_565 . . 6_565 ?
O10A Cl6A O8A Cl6A -100.4(13) 6_565 . . 6_565 ?
O10A Cl6A O8A Cl6A -47.3(9) . . . 6_565 ?
O9A Cl6A O8A Cl6A -166.7(8) . . . 6_565 ?
O7A Cl6A O8A Cl6A 75.5(4) . . . 6_565 ?
O9A Cl6A O8A Cl6A -9.7(6) 6_565 . . 6_565 ?
Cl6A Cl6A O9A O10A 19(4) 6_565 . . 6_565 ?
O10A Cl6A O9A O10A 3.6(7) . . . 6_565 ?
O7A Cl6A O9A O10A -121.1(12) . . . 6_565 ?
O8A Cl6A O9A O10A 122.1(12) . . . 6_565 ?
O9A Cl6A O9A O10A 19(4) 6_565 . . 6_565 ?
O10A Cl6A O9A Cl6A -19(4) 6_565 . . 6_565 ?
O10A Cl6A O9A Cl6A -15(3) . . . 6_565 ?
O7A Cl6A O9A Cl6A -140(3) . . . 6_565 ?
O8A Cl6A O9A Cl6A 103(3) . . . 6_565 ?
O9A Cl6A O9A Cl6A 0.003(9) 6_565 . . 6_565 ?
Cl6A Cl6A O10A O10A 179.999(3) 6_565 . . 6_565 ?
O9A Cl6A O10A O10A -4.3(8) . . . 6_565 ?
O7A Cl6A O10A O10A 120.0(9) . . . 6_565 ?
O8A Cl6A O10A O10A -118.7(8) . . . 6_565 ?
O9A Cl6A O10A O10A -175.9(8) 6_565 . . 6_565 ?
O10A Cl6A O10A Cl6A 180.001(3) 6_565 . . 6_565 ?
O9A Cl6A O10A Cl6A 175.7(8) . . . 6_565 ?
O7A Cl6A O10A Cl6A -60.0(9) . . . 6_565 ?
O8A Cl6A O10A Cl6A 61.3(8) . . . 6_565 ?
O9A Cl6A O10A Cl6A 4.1(8) 6_565 . . 6_565 ?
Cl6A Cl6A O10A O9A -4.1(8) 6_565 . . 6_565 ?
O10A Cl6A O10A O9A 175.9(8) 6_565 . . 6_565 ?
O9A Cl6A O10A O9A 171.6(16) . . . 6_565 ?
O7A Cl6A O10A O9A -64.2(13) . . . 6_565 ?
O8A Cl6A O10A O9A 57.2(13) . . . 6_565 ?
Hg1 C11A C12A O13 94.6(12) . . . . ?
Hg1 C11A C12A C11A -82.1(13) . . . 6_565 ?

_refine_diff_density_max         2.029
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.266




























