# 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. 
# 
#######################################################################

data_[(L1)2HgBr2]
_database_code_depnum_ccdc_archive 'CCDC 1486402'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_[(L1)2HgBr2]        
;
PROBLEM: Hirshfeld Test Diff (M-X) Hg01     --S005      .       10.9 s.u.
RESPONSE: Author Response: Manual investigation of the thermal ellipsoids does not indicate any problem. The alert might be caused by the low esd of the heavy atom position.
;
# Added during the CSD deposition process: Monday 23 July 2018 12:50 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 Br2 Hg N4 S2'
_chemical_formula_sum            'C10 H16 Br2 Hg N4 S2'
_chemical_formula_weight         616.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.6186(7)
_cell_length_b                   14.2021(11)
_cell_length_c                   13.5419(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.982(3)
_cell_angle_gamma                90
_cell_volume                     1749.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    252(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.18

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    13.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      252(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            37244
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3582
_reflns_number_gt                3083
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.0514P] 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       0.00229(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3582
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Hg01 Hg 0.90150(2) 0.52304(2) 0.79018(2) 0.04553(9) Uani 1 1 d . . . . .
Br02 Br 1.08371(5) 0.66154(3) 0.78918(4) 0.04938(13) Uani 1 1 d . . . . .
Br03 Br 1.02589(6) 0.37058(4) 0.75388(4) 0.05765(15) Uani 1 1 d . . . . .
S004 S 0.82076(12) 0.54022(9) 0.94792(9) 0.0465(3) Uani 1 1 d . . . . .
S005 S 0.65905(14) 0.53549(12) 0.63676(10) 0.0623(4) Uani 1 1 d . . . . .
N006 N 0.6105(4) 0.4029(3) 0.8843(3) 0.0450(9) Uani 1 1 d . . . . .
N007 N 0.5205(4) 0.5434(3) 0.8754(3) 0.0428(9) Uani 1 1 d . . . . .
C008 C 0.6469(5) 0.4944(3) 0.8995(3) 0.0367(9) Uani 1 1 d . . . . .
N1 N 0.7637(5) 0.4934(3) 0.4786(3) 0.0576(11) Uani 1 1 d . . . . .
N2 N 0.6714(4) 0.3735(3) 0.5310(4) 0.0595(11) Uani 1 1 d . . . . .
C00B C 0.4590(5) 0.3957(4) 0.8501(4) 0.0544(13) Uani 1 1 d . . . . .
H00B H 0.4045 0.3396 0.8337 0.065 Uiso 1 1 calc R U . . .
C00C C 0.4037(5) 0.4822(4) 0.8446(4) 0.0531(12) Uani 1 1 d . . . . .
H00C H 0.3036 0.4984 0.8235 0.064 Uiso 1 1 calc R U . . .
C00D C 0.7004(5) 0.4653(4) 0.5471(3) 0.0452(11) Uani 1 1 d . . . . .
C00E C 0.5099(6) 0.6451(4) 0.8742(5) 0.0663(15) Uani 1 1 d . . . . .
H00A H 0.5771 0.6703 0.9387 0.099 Uiso 1 1 calc R U . . .
H00D H 0.4101 0.6635 0.8676 0.099 Uiso 1 1 calc R U . . .
H00E H 0.5353 0.6697 0.8155 0.099 Uiso 1 1 calc R U . . .
C00F C 0.7148(6) 0.3262(4) 0.9021(5) 0.0676(15) Uani 1 1 d . . . . .
H00F H 0.7858 0.3394 0.8669 0.101 Uiso 1 1 calc R U . . .
H00G H 0.6631 0.2683 0.8748 0.101 Uiso 1 1 calc R U . . .
H00H H 0.7654 0.3194 0.9764 0.101 Uiso 1 1 calc R U . . .
C00G C 0.8138(8) 0.5893(5) 0.4702(6) 0.094(2) Uani 1 1 d . . . . .
H00I H 0.7317 0.6325 0.4573 0.141 Uiso 1 1 calc R U . . .
H00J H 0.8536 0.5927 0.4131 0.141 Uiso 1 1 calc R U . . .
H00K H 0.8895 0.6064 0.5349 0.141 Uiso 1 1 calc R U . . .
C00H C 0.7170(8) 0.3450(6) 0.4489(5) 0.087(2) Uani 1 1 d . . . . .
H00L H 0.7086 0.2841 0.4204 0.105 Uiso 1 1 calc R U . . .
C00I C 0.7750(8) 0.4197(6) 0.4176(5) 0.083(2) Uani 1 1 d . . . . .
H00M H 0.8161 0.4213 0.3634 0.100 Uiso 1 1 calc R U . . .
C00J C 0.6028(8) 0.3142(5) 0.5886(6) 0.102(3) Uani 1 1 d . . . . .
H00N H 0.6654 0.3105 0.6609 0.154 Uiso 1 1 calc R U . . .
H00O H 0.5884 0.2516 0.5583 0.154 Uiso 1 1 calc R U . . .
H00P H 0.5083 0.3407 0.5851 0.154 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
Hg01 S004 2.5109(12) . ?
Hg01 S005 2.5757(12) . ?
Hg01 Br03 2.5969(5) . ?
Hg01 Br02 2.6374(5) . ?
S004 C008 1.714(4) . ?
S005 C00D 1.714(5) . ?
N006 C008 1.345(6) . ?
N006 C00B 1.382(6) . ?
N006 C00F 1.447(6) . ?
N007 C008 1.345(6) . ?
N007 C00C 1.373(6) . ?
N007 C00E 1.448(6) . ?
N1 C00D 1.327(6) . ?
N1 C00I 1.359(8) . ?
N1 C00G 1.462(8) . ?
N2 C00D 1.336(7) . ?
N2 C00H 1.381(8) . ?
N2 C00J 1.445(8) . ?
C00B C00C 1.332(7) . ?
C00B H00B 0.9400 . ?
C00C H00C 0.9400 . ?
C00E H00A 0.9700 . ?
C00E H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G H00I 0.9700 . ?
C00G H00J 0.9700 . ?
C00G H00K 0.9700 . ?
C00H C00I 1.331(10) . ?
C00H H00L 0.9400 . ?
C00I H00M 0.9400 . ?
C00J H00N 0.9700 . ?
C00J H00O 0.9700 . ?
C00J H00P 0.9700 . ?

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
S004 Hg01 S005 103.30(4) . . ?
S004 Hg01 Br03 122.08(3) . . ?
S005 Hg01 Br03 104.86(3) . . ?
S004 Hg01 Br02 108.77(3) . . ?
S005 Hg01 Br02 111.93(4) . . ?
Br03 Hg01 Br02 105.845(18) . . ?
C008 S004 Hg01 99.85(14) . . ?
C00D S005 Hg01 100.00(15) . . ?
C008 N006 C00B 108.4(4) . . ?
C008 N006 C00F 124.8(4) . . ?
C00B N006 C00F 126.8(4) . . ?
C008 N007 C00C 109.4(4) . . ?
C008 N007 C00E 125.0(4) . . ?
C00C N007 C00E 125.5(4) . . ?
N006 C008 N007 107.0(4) . . ?
N006 C008 S004 126.7(3) . . ?
N007 C008 S004 126.1(3) . . ?
C00D N1 C00I 109.8(6) . . ?
C00D N1 C00G 124.9(5) . . ?
C00I N1 C00G 125.2(6) . . ?
C00D N2 C00H 108.3(5) . . ?
C00D N2 C00J 126.0(5) . . ?
C00H N2 C00J 125.7(6) . . ?
C00C C00B N006 108.0(4) . . ?
C00C C00B H00B 126.0 . . ?
N006 C00B H00B 126.0 . . ?
C00B C00C N007 107.2(4) . . ?
C00B C00C H00C 126.4 . . ?
N007 C00C H00C 126.4 . . ?
N1 C00D N2 107.3(5) . . ?
N1 C00D S005 125.8(4) . . ?
N2 C00D S005 126.9(4) . . ?
N007 C00E H00A 109.5 . . ?
N007 C00E H00D 109.5 . . ?
H00A C00E H00D 109.5 . . ?
N007 C00E H00E 109.5 . . ?
H00A C00E H00E 109.5 . . ?
H00D C00E H00E 109.5 . . ?
N006 C00F H00F 109.5 . . ?
N006 C00F H00G 109.5 . . ?
H00F C00F H00G 109.5 . . ?
N006 C00F H00H 109.5 . . ?
H00F C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
N1 C00G H00I 109.5 . . ?
N1 C00G H00J 109.5 . . ?
H00I C00G H00J 109.5 . . ?
N1 C00G H00K 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 109.5 . . ?
C00I C00H N2 107.3(6) . . ?
C00I C00H H00L 126.3 . . ?
N2 C00H H00L 126.3 . . ?
C00H C00I N1 107.2(6) . . ?
C00H C00I H00M 126.4 . . ?
N1 C00I H00M 126.4 . . ?
N2 C00J H00N 109.5 . . ?
N2 C00J H00O 109.5 . . ?
H00N C00J H00O 109.5 . . ?
N2 C00J H00P 109.5 . . ?
H00N C00J H00P 109.5 . . ?
H00O C00J H00P 109.5 . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.108



