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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_[(L2)2Hg2Cl4]
_database_code_depnum_ccdc_archive 'CCDC 1534013'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C18 H24 Cl4 Hg2 N8 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C22 H36 Cl4 Hg2 N8 O2 S6 '
_chemical_formula_weight         1179.93

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'
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'
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'
S S 0.1246 0.1234 '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                   17.9245(16)
_cell_length_b                   12.3888(16)
_cell_length_c                   10.6773(10)
_cell_angle_alpha                90
_cell_angle_beta                 126.485(5)
_cell_angle_gamma                90
_cell_volume                     1906.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.40

_exptl_crystal_description       Daimond
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             1128.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    8.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36936
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2059
_reflns_number_gt                1993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.2638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00183(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2059
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_restrained_S_all      1.336
_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 0.54695(2) 1.0000 0.22505(4) 0.04030(13) Uani 1 2 d S T P A 1
Cl1 Cl 0.66157(14) 1.0000 0.1635(2) 0.0483(5) Uani 1 2 d S T P A 1
S1 S 0.46212(9) 0.82604(11) 0.16472(15) 0.0402(3) Uani 1 1 d . . . A 1
Cl2 Cl 0.65914(14) 1.0000 0.5289(2) 0.0459(5) Uani 1 2 d S T P A 1
S2 S 0.3608(2) 0.5000 0.0596(5) 0.1034(13) Uani 1 2 d S T P B 1
N2 N 0.5526(4) 0.7544(4) 0.4664(6) 0.0478(12) Uani 1 1 d . . . A 1
N1 N 0.6105(3) 0.6936(4) 0.3516(5) 0.0451(11) Uani 1 1 d . . . A 1
C5 C 0.5438(4) 0.7572(4) 0.3313(6) 0.0363(11) Uani 1 1 d . . . A 1
C4 C 0.5000 0.8204(8) 0.5000 0.056(2) Uani 1 2 d S T P A 1
H4A H 0.5420 0.8664 0.5887 0.067 Uiso 0.5 1 calc R U P A 1
H4B H 0.4580 0.8664 0.4113 0.067 Uiso 0.5 1 calc R U P A 1
C2 C 0.6632(5) 0.6528(6) 0.5001(7) 0.0628(19) Uani 1 1 d . . . A 1
H2 H 0.7147 0.6079 0.5438 0.075 Uiso 1 1 calc R U . A 1
C6 C 0.2800(6) 0.6062(7) -0.0228(11) 0.084(2) Uani 1 1 d . . . B 1
H6A H 0.2382 0.5985 0.0049 0.125 Uiso 1 1 calc R U . B 1
H6B H 0.2455 0.6043 -0.1341 0.125 Uiso 1 1 calc R U . B 1
H6C H 0.3121 0.6739 0.0158 0.125 Uiso 1 1 calc R U . B 1
C1 C 0.6230(5) 0.6721(7) 0.2319(8) 0.069(2) Uani 1 1 d . . . A 1
H1A H 0.5728 0.6281 0.1520 0.103 Uiso 1 1 calc R U . A 1
H1B H 0.6807 0.6350 0.2767 0.103 Uiso 1 1 calc R U . A 1
H1C H 0.6238 0.7391 0.1874 0.103 Uiso 1 1 calc R U . A 1
C3 C 0.6264(6) 0.6898(7) 0.5701(8) 0.075(2) Uani 1 1 d . . . A 1
H3 H 0.6472 0.6743 0.6713 0.091 Uiso 1 1 calc R U . A 1
O1A O 0.4177(10) 0.5000 0.2124(18) 0.127(8) Uani 0.625(19) 2 d S T P B 1
O1B O 0.4341(12) 0.5000 0.066(3) 0.077(8) Uani 0.375(19) 2 d S T P B 2


_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 S1 2.4914(14) . ?
Hg1 S1 2.4914(14) 6_575 ?
Hg1 Cl1 2.502(2) . ?
Hg1 Cl2 2.6098(19) . ?
S1 C5 1.714(5) . ?
S2 O1B 1.277(18) . ?
S2 O1A 1.312(15) . ?
S2 C6 1.758(9) 6_565 ?
S2 C6 1.758(9) . ?
N2 C5 1.355(7) . ?
N2 C3 1.369(9) . ?
N2 C4 1.446(7) . ?
N1 C5 1.338(7) . ?
N1 C2 1.372(7) . ?
N1 C1 1.447(8) . ?
C4 N2 1.446(7) 2_656 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C3 1.339(10) . ?
C2 H2 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?

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
S1 Hg1 S1 119.78(7) . 6_575 ?
S1 Hg1 Cl1 113.72(4) . . ?
S1 Hg1 Cl1 113.72(4) 6_575 . ?
S1 Hg1 Cl2 102.83(4) . . ?
S1 Hg1 Cl2 102.83(4) 6_575 . ?
Cl1 Hg1 Cl2 100.40(7) . . ?
C5 S1 Hg1 98.56(19) . . ?
O1A S2 C6 115.0(6) . 6_565 ?
O1A S2 C6 115.0(6) . . ?
C6 S2 C6 97.0(6) 6_565 . ?
C5 N2 C3 108.7(5) . . ?
C5 N2 C4 124.7(4) . . ?
C3 N2 C4 126.1(5) . . ?
C5 N1 C2 109.8(5) . . ?
C5 N1 C1 123.9(5) . . ?
C2 N1 C1 126.3(5) . . ?
N1 C5 N2 106.6(5) . . ?
N1 C5 S1 126.2(4) . . ?
N2 C5 S1 127.2(4) . . ?
N2 C4 N2 111.0(7) 2_656 . ?
N2 C4 H4A 109.4 2_656 . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 2_656 . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C3 C2 N1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 N2 108.0(6) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.110



