# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_zv035
_database_code_depnum_ccdc_archive 'CCDC 2194975'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;



_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_chemical_name_common            AB161
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120 #?# in millimeters
_exptl_crystal_size_mid          0.020 #?# in millimeters
_exptl_crystal_size_min          0.020 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   6.427(3)
_cell_length_b                   11.810(6)
_cell_length_c                   11.813(5)
_cell_angle_alpha                66.719(9)
_cell_angle_beta                 81.400(9)
_cell_angle_gamma                76.197(11)
_cell_volume                     798.3(6)
_cell_measurement_temperature    173.(2) #?# in K
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3.2742
_cell_measurement_theta_max      28.2817
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    10.107
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.82
_shelx_estimated_absorpt_T_min   0.377
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            18303 #xl
_diffrn_reflns_av_R_equivalents  0.0556 #xl
_diffrn_reflns_av_unetI/netI     0.0430 #xl
_diffrn_reflns_limit_h_min       -8 #xl
_diffrn_reflns_limit_h_max       8 #xl
_diffrn_reflns_limit_k_min       -15 #xl
_diffrn_reflns_limit_k_max       15 #xl
_diffrn_reflns_limit_l_min       -15 #xl
_diffrn_reflns_limit_l_max       15 #xl
_diffrn_reflns_theta_min         3.270 #xl
_diffrn_reflns_theta_max         28.281 #xl
_diffrn_measured_fraction_theta_max 0.942 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.999 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.942 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.999 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.942 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.999 #xl

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

_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'

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'

_reflns_number_total             3734 #xl
_reflns_number_gt                3420 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+0.5648P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3734 #xl
_refine_ls_number_parameters     276 #xl
_refine_ls_number_restraints     154 #xl
_refine_ls_R_factor_all          0.0302 #xl
_refine_ls_R_factor_gt           0.0261 #xl
_refine_ls_wR_factor_ref         0.0606 #xl
_refine_ls_wR_factor_gt          0.0581 #xl
_refine_ls_goodness_of_fit_ref   1.063 #xl
_refine_ls_restrained_S_all      1.161 #xl
_refine_ls_shift/su_max          0.002 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.090 #xl
_refine_diff_density_min         -0.716 #xl
_refine_diff_density_rms         0.195 #xl

_refine_special_details          
;
The disorder of BF4- has been described by a split model involving three
disordered molecules. The site occupation factors of the three disordered
parts refined to 0.58, 0.21 and 0.21. All B-F distances have been restrained to
be equal within a standard deviation of 0.01 A, all F-F distances within a 
standard deviation of 0.02 A. The SIMU instruction has been employed for all
F atoms resulting in similar anisotropic displacement parameters. 
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

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
C1 C 0.0988(6) 0.3075(3) 0.3211(3) 0.0273(7) Uani 1 1 d . . . . .
C2 C -0.1906(8) 0.4323(5) 0.4091(5) 0.0495(12) Uani 1 1 d . . . . .
H2A H -0.347285 0.442886 0.419742 0.074 Uiso 1 1 calc R U . . .
H2B H -0.151158 0.507366 0.343009 0.074 Uiso 1 1 calc R U . . .
H2C H -0.133519 0.420444 0.486327 0.074 Uiso 1 1 calc R U . . .
C3 C -0.2123(6) 0.2211(4) 0.4120(4) 0.0339(9) Uani 1 1 d . . . . .
H3 H -0.351379 0.214715 0.451474 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0755(6) 0.1378(4) 0.3762(3) 0.0305(8) Uani 1 1 d . . . . .
H4 H -0.096710 0.057775 0.385086 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3191(6) 0.1284(4) 0.2815(3) 0.0284(8) Uani 1 1 d . . . . .
H5A H 0.335953 0.037811 0.333950 0.034 Uiso 1 1 calc R U . . .
H5AB H 0.435454 0.159517 0.299468 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5239(5) 0.1896(3) 0.0607(3) 0.0253(7) Uani 1 1 d . . . . .
C7 C 0.2220(6) 0.0947(3) 0.1030(4) 0.0292(8) Uani 1 1 d . . . . .
H7 H 0.102687 0.056141 0.141857 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3114(6) 0.1208(4) -0.0184(4) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.254985 0.102879 -0.077949 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6393(8) 0.2237(4) -0.1674(4) 0.0396(10) Uani 1 1 d . . . . .
H9A H 0.615193 0.184857 -0.222593 0.059 Uiso 1 1 calc R U . . .
H9B H 0.791192 0.199641 -0.149498 0.059 Uiso 1 1 calc R U . . .
H9C H 0.599735 0.315429 -0.207364 0.059 Uiso 1 1 calc R U . . .
B1 B 0.2311(7) 0.1527(4) 0.6370(4) 0.0369(10) Uani 1 1 d D . . . .
F1B F 0.195(3) 0.2752(15) 0.633(2) 0.068(4) Uani 0.206(3) 1 d D U P A 1
F2B F 0.317(5) 0.148(2) 0.526(2) 0.055(4) Uani 0.206(3) 1 d D U P A 1
F3B F 0.028(3) 0.1146(18) 0.6746(18) 0.056(3) Uani 0.206(3) 1 d D U P A 1
F4B F 0.364(3) 0.0799(19) 0.7249(17) 0.057(3) Uani 0.206(3) 1 d D U P A 1
F1 F 0.2966(12) 0.2636(5) 0.6129(8) 0.0655(19) Uani 0.583(3) 1 d D U P A 2
F2 F 0.3407(19) 0.1067(12) 0.5453(10) 0.045(2) Uani 0.583(3) 1 d D U P A 2
F3 F 0.0112(8) 0.1565(7) 0.6380(6) 0.0562(17) Uani 0.583(3) 1 d D U P A 2
F4 F 0.2742(12) 0.0606(7) 0.7524(6) 0.0533(19) Uani 0.583(3) 1 d D U P A 2
F1C F 0.381(3) 0.2368(17) 0.6310(19) 0.055(3) Uani 0.211(3) 1 d D U P A 3
F2C F 0.310(5) 0.110(3) 0.544(3) 0.043(4) Uani 0.211(3) 1 d D U P A 3
F3C F 0.037(3) 0.2362(18) 0.6164(17) 0.073(3) Uani 0.211(3) 1 d D U P A 3
F4C F 0.189(3) 0.0739(18) 0.7539(17) 0.046(3) Uani 0.211(3) 1 d D U P A 3
Hg1 Hg 0.22085(2) 0.54825(2) 0.06840(2) 0.03306(6) Uani 1 1 d . . . . .
N1 N -0.1026(5) 0.3247(3) 0.3774(3) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.1188(5) 0.1919(3) 0.3192(3) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.3528(4) 0.1399(3) 0.1515(3) 0.0242(6) Uani 1 1 d . . . . .
N4 N 0.4982(5) 0.1778(3) -0.0440(3) 0.0271(6) Uani 1 1 d . . . . .
S1 S 0.30364(16) 0.40635(9) 0.26723(10) 0.0346(2) Uani 1 1 d . . . . .
S2 S 0.74062(15) 0.24186(10) 0.08220(10) 0.0355(2) Uani 1 1 d . . . . .
Cl1 Cl 0.21835(14) 0.43728(9) -0.08666(9) 0.03133(19) Uani 1 1 d . . . . .


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
C1 N2 1.348(5) . ?
C1 N1 1.373(5) . ?
C1 S1 1.843(4) . ?
C2 N1 1.430(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.313(6) . ?
C3 N1 1.446(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.486(5) . ?
C4 H4 0.9500 . ?
C5 N2 1.432(5) . ?
C5 N3 1.475(5) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 N4 1.336(5) . ?
C6 N3 1.470(5) . ?
C6 S2 1.739(4) . ?
C7 N3 1.385(5) . ?
C7 C8 1.404(6) . ?
C7 H7 0.9500 . ?
C8 N4 1.450(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.568(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B1 F4B 1.324(17) . ?
B1 F4C 1.355(18) . ?
B1 F2B 1.36(2) . ?
B1 F2C 1.37(2) . ?
B1 F3C 1.378(15) . ?
B1 F1 1.380(6) . ?
B1 F4 1.384(6) . ?
B1 F1B 1.393(17) . ?
B1 F3 1.402(6) . ?
B1 F2 1.422(6) . ?
B1 F3B 1.434(19) . ?
B1 F1C 1.517(17) . ?
Hg1 S1 2.3335(13) . ?
Hg1 S2 2.4589(14) 2_665 ?
Hg1 Cl1 2.6438(13) . ?
Hg1 Cl1 2.7677(14) 2_565 ?

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
N2 C1 N1 101.7(3) . . ?
N2 C1 S1 126.8(3) . . ?
N1 C1 S1 131.5(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 104.1(3) . . ?
C4 C3 H3 127.9 . . ?
N1 C3 H3 127.9 . . ?
C3 C4 N2 107.4(3) . . ?
C3 C4 H4 126.3 . . ?
N2 C4 H4 126.3 . . ?
N2 C5 N3 117.8(3) . . ?
N2 C5 H5A 107.8 . . ?
N3 C5 H5A 107.8 . . ?
N2 C5 H5AB 107.8 . . ?
N3 C5 H5AB 107.8 . . ?
H5A C5 H5AB 107.2 . . ?
N4 C6 N3 107.7(3) . . ?
N4 C6 S2 123.4(3) . . ?
N3 C6 S2 128.6(3) . . ?
N3 C7 C8 101.9(3) . . ?
N3 C7 H7 129.0 . . ?
C8 C7 H7 129.0 . . ?
C7 C8 N4 113.4(3) . . ?
C7 C8 H8 123.3 . . ?
N4 C8 H8 123.3 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F4B B1 F2B 110.3(14) . . ?
F4C B1 F2C 122.2(17) . . ?
F4C B1 F3C 100.0(11) . . ?
F2C B1 F3C 114.7(16) . . ?
F1 B1 F4 115.4(5) . . ?
F4B B1 F1B 108.3(13) . . ?
F2B B1 F1B 110.6(13) . . ?
F1 B1 F3 118.2(5) . . ?
F4 B1 F3 99.6(4) . . ?
F1 B1 F2 105.9(6) . . ?
F4 B1 F2 108.9(6) . . ?
F3 B1 F2 108.5(6) . . ?
F4B B1 F3B 107.5(11) . . ?
F2B B1 F3B 114.1(15) . . ?
F1B B1 F3B 105.8(11) . . ?
F4C B1 F1C 112.6(12) . . ?
F2C B1 F1C 104.1(15) . . ?
F3C B1 F1C 101.6(11) . . ?
S1 Hg1 S2 142.64(3) . 2_665 ?
S1 Hg1 Cl1 113.19(5) . . ?
S2 Hg1 Cl1 99.00(5) 2_665 . ?
S1 Hg1 Cl1 99.71(4) . 2_565 ?
S2 Hg1 Cl1 102.46(3) 2_665 2_565 ?
Cl1 Hg1 Cl1 83.37(3) . 2_565 ?
C1 N1 C2 122.5(4) . . ?
C1 N1 C3 115.0(3) . . ?
C2 N1 C3 122.2(4) . . ?
C1 N2 C5 120.9(3) . . ?
C1 N2 C4 111.8(3) . . ?
C5 N2 C4 126.8(3) . . ?
C7 N3 C6 111.6(3) . . ?
C7 N3 C5 120.5(3) . . ?
C6 N3 C5 127.8(3) . . ?
C6 N4 C8 105.3(3) . . ?
C6 N4 C9 125.3(3) . . ?
C8 N4 C9 129.3(3) . . ?
C1 S1 Hg1 106.36(11) . . ?
C6 S2 Hg1 113.96(12) . 2_665 ?
Hg1 Cl1 Hg1 96.63(3) . 2_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
N1 C3 C4 N2 -0.1(4) . . . . ?
N3 C7 C8 N4 1.6(4) . . . . ?
N2 C1 N1 C2 175.0(3) . . . . ?
S1 C1 N1 C2 -1.9(5) . . . . ?
N2 C1 N1 C3 0.1(4) . . . . ?
S1 C1 N1 C3 -176.9(3) . . . . ?
C4 C3 N1 C1 0.0(4) . . . . ?
C4 C3 N1 C2 -174.9(3) . . . . ?
N1 C1 N2 C5 -172.1(3) . . . . ?
S1 C1 N2 C5 5.1(5) . . . . ?
N1 C1 N2 C4 -0.1(3) . . . . ?
S1 C1 N2 C4 177.0(2) . . . . ?
N3 C5 N2 C1 -94.9(4) . . . . ?
N3 C5 N2 C4 94.4(4) . . . . ?
C3 C4 N2 C1 0.1(4) . . . . ?
C3 C4 N2 C5 171.5(3) . . . . ?
C8 C7 N3 C6 -1.6(4) . . . . ?
C8 C7 N3 C5 -178.4(3) . . . . ?
N4 C6 N3 C7 1.1(4) . . . . ?
S2 C6 N3 C7 -173.2(3) . . . . ?
N4 C6 N3 C5 177.6(3) . . . . ?
S2 C6 N3 C5 3.3(5) . . . . ?
N2 C5 N3 C7 -62.3(4) . . . . ?
N2 C5 N3 C6 121.5(4) . . . . ?
N3 C6 N4 C8 0.0(3) . . . . ?
S2 C6 N4 C8 174.6(3) . . . . ?
N3 C6 N4 C9 177.4(3) . . . . ?
S2 C6 N4 C9 -7.9(5) . . . . ?
C7 C8 N4 C6 -1.1(4) . . . . ?
C7 C8 N4 C9 -178.4(3) . . . . ?
N2 C1 S1 Hg1 98.1(3) . . . . ?
N1 C1 S1 Hg1 -85.7(3) . . . . ?
N4 C6 S2 Hg1 58.0(3) . . . 2_665 ?
N3 C6 S2 Hg1 -128.6(3) . . . 2_665 ?

_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.
;

_audit_block_code                HgClC9H12N4S2_BF4_zv035_beheshti
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 Cl Hg N4 S2, B F4'
_chemical_formula_sum            'C9 H12 B Cl F4 Hg N4 S2'
_chemical_formula_weight         563.20 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    2.343
_exptl_crystal_F_000             528 #?# check!

####################################################################### 
# 
# 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_zv171
_database_code_depnum_ccdc_archive 'CCDC 2194976'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;

_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_chemical_name_common            AB168-2
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140 #?# in millimeters
_exptl_crystal_size_mid          0.010 #?# in millimeters
_exptl_crystal_size_min          0.010 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   6.4268(12)
_cell_length_b                   11.856(2)
_cell_length_c                   11.961(2)
_cell_angle_alpha                66.129(7)
_cell_angle_beta                 76.319(6)
_cell_angle_gamma                80.674(6)
_cell_volume                     807.5(2)
_cell_measurement_temperature    173.(2) #?# in K
_cell_measurement_reflns_used    6790
_cell_measurement_theta_min      3.1431
_cell_measurement_theta_max      26.7272
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    10.140
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.91
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'

_diffrn_reflns_number            3302 #xl
_diffrn_reflns_av_R_equivalents  0.0758 #xl
_diffrn_reflns_av_unetI/netI     0.0619 #xl
_diffrn_reflns_limit_h_min       -7 #xl
_diffrn_reflns_limit_h_max       8 #xl
_diffrn_reflns_limit_k_min       -13 #xl
_diffrn_reflns_limit_k_max       14 #xl
_diffrn_reflns_limit_l_min       0 #xl
_diffrn_reflns_limit_l_max       15 #xl
_diffrn_reflns_theta_min         3.143 #xl
_diffrn_reflns_theta_max         26.730 #xl
_diffrn_measured_fraction_theta_max 0.963 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.976 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.963 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.976 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.963 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.976 #xl

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

_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'

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'

_reflns_number_total             3302 #xl
_reflns_number_gt                2821 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+8.9820P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3302 #xl
_refine_ls_number_parameters     202 #xl
_refine_ls_number_restraints     12 #xl
_refine_ls_R_factor_all          0.0673 #xl
_refine_ls_R_factor_gt           0.0536 #xl
_refine_ls_wR_factor_ref         0.1137 #xl
_refine_ls_wR_factor_gt          0.1079 #xl
_refine_ls_goodness_of_fit_ref   1.040 #xl
_refine_ls_restrained_S_all      1.047 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         1.992 #xl
_refine_diff_density_min         -1.731 #xl
_refine_diff_density_rms         0.236 #xl

_refine_special_details          
;
The structure has been refined as a 2-component non-merohedral twin (BASF 0.45).
The ISOR restraint has been applied for O2 and O4 in order to create more
spherical vibration ellipsoids.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

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 0.77953(8) 0.45119(5) -0.06584(5) 0.03611(15) Uani 1 1 d . . . . .
Cl1 Cl 1.2186(4) 0.4358(3) -0.0832(3) 0.0349(6) Uani 1 1 d . . . . .
S1 S 0.7436(5) 0.2425(3) 0.0872(3) 0.0383(8) Uani 1 1 d . . . . .
S2 S 0.3041(5) 0.4095(3) 0.2641(3) 0.0368(7) Uani 1 1 d . . . . .
N1 N 0.5047(15) 0.1787(8) -0.0364(9) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.3576(14) 0.1414(9) 0.1541(9) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.1224(14) 0.1940(9) 0.3200(8) 0.027(2) Uani 1 1 d . . . . .
N4 N -0.0987(15) 0.3294(10) 0.3730(9) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.5290(16) 0.1902(11) 0.0658(11) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.649(2) 0.2207(13) -0.1573(12) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.614893 0.183870 -0.210222 0.066 Uiso 1 1 calc R U . . .
H2B H 0.797696 0.195527 -0.145765 0.066 Uiso 1 1 calc R U . . .
H2C H 0.630551 0.311089 -0.196941 0.066 Uiso 1 1 calc R U . . .
C3 C 0.317(2) 0.1202(13) -0.0111(13) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.262021 0.101036 -0.068076 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2279(17) 0.0965(11) 0.1089(13) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.099910 0.056367 0.153596 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3242(19) 0.1311(12) 0.2821(11) 0.034(3) Uani 1 1 d . . . . .
H5AB H 0.444462 0.166584 0.292295 0.041 Uiso 1 1 calc R U . . .
H5A H 0.326071 0.042492 0.337772 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1048(18) 0.3085(10) 0.3173(10) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.0676(19) 0.1430(12) 0.3728(11) 0.033(3) Uani 1 1 d . . . . .
H7 H -0.093089 0.063180 0.380591 0.039 Uiso 1 1 d R U . . .
C8 C -0.207(2) 0.2236(12) 0.4100(11) 0.038(3) Uani 1 1 d . . . . .
H8 H -0.351911 0.215198 0.452404 0.046 Uiso 1 1 d R U . . .
C9 C -0.190(2) 0.4374(14) 0.4003(15) 0.049(4) Uani 1 1 d . . . . .
H9A H -0.102513 0.507216 0.347132 0.059 Uiso 1 1 calc R U . . .
H9B H -0.191979 0.420001 0.487926 0.059 Uiso 1 1 calc R U . . .
H9C H -0.336761 0.458097 0.384341 0.059 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2308(5) 0.1565(3) 0.6403(3) 0.0375(6) Uani 1 1 d . . . . .
O1 O 0.248(3) 0.0669(12) 0.7602(11) 0.090(4) Uani 1 1 d . . . . .
O2 O 0.319(3) 0.2620(15) 0.6195(17) 0.113(5) Uani 1 1 d . U . . .
O3 O 0.3354(16) 0.1096(11) 0.5472(9) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.010(2) 0.1681(16) 0.6349(14) 0.103(4) Uani 1 1 d . U . . .


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 S2 2.405(3) 2_665 ?
Hg1 S1 2.418(3) . ?
Hg1 Cl1 2.631(3) 2_765 ?
Hg1 Cl1 2.761(3) . ?
S1 C1 1.710(11) . ?
S2 C6 1.725(11) . ?
N1 C1 1.330(15) . ?
N1 C3 1.401(15) . ?
N1 C2 1.459(15) . ?
N2 C1 1.352(14) . ?
N2 C4 1.364(15) . ?
N2 C5 1.451(15) . ?
N3 C6 1.333(15) . ?
N3 C7 1.350(14) . ?
N3 C5 1.458(16) . ?
N4 C6 1.354(15) . ?
N4 C8 1.392(16) . ?
N4 C9 1.447(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.343(18) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5AB 0.9900 . ?
C5 H5A 0.9900 . ?
C7 C8 1.338(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl2 O2 1.363(15) . ?
Cl2 O1 1.415(11) . ?
Cl2 O4 1.420(13) . ?
Cl2 O3 1.423(10) . ?

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
S2 Hg1 S1 143.15(11) 2_665 . ?
S2 Hg1 Cl1 112.93(11) 2_665 2_765 ?
S1 Hg1 Cl1 98.99(12) . 2_765 ?
S2 Hg1 Cl1 108.19(10) 2_665 . ?
S1 Hg1 Cl1 93.43(10) . . ?
Cl1 Hg1 Cl1 82.28(8) 2_765 . ?
Hg1 Cl1 Hg1 97.72(8) 2_765 . ?
C1 S1 Hg1 106.5(4) . . ?
C6 S2 Hg1 101.5(4) . 2_665 ?
C1 N1 C3 109.6(10) . . ?
C1 N1 C2 126.0(10) . . ?
C3 N1 C2 124.5(11) . . ?
C1 N2 C4 111.0(10) . . ?
C1 N2 C5 124.2(10) . . ?
C4 N2 C5 124.7(10) . . ?
C6 N3 C7 109.9(10) . . ?
C6 N3 C5 123.9(9) . . ?
C7 N3 C5 125.9(10) . . ?
C6 N4 C8 108.3(10) . . ?
C6 N4 C9 127.4(11) . . ?
C8 N4 C9 124.1(11) . . ?
N1 C1 N2 105.9(10) . . ?
N1 C1 S1 127.6(8) . . ?
N2 C1 S1 126.2(9) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 106.9(11) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 106.6(10) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
N2 C5 N3 113.0(10) . . ?
N2 C5 H5AB 109.0 . . ?
N3 C5 H5AB 109.0 . . ?
N2 C5 H5A 109.0 . . ?
N3 C5 H5A 109.0 . . ?
H5AB C5 H5A 107.8 . . ?
N3 C6 N4 106.9(9) . . ?
N3 C6 S2 127.7(9) . . ?
N4 C6 S2 125.3(9) . . ?
C8 C7 N3 108.3(11) . . ?
C8 C7 H7 127.7 . . ?
N3 C7 H7 124.0 . . ?
C7 C8 N4 106.5(10) . . ?
C7 C8 H8 129.4 . . ?
N4 C8 H8 124.1 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 Cl2 O1 110.6(10) . . ?
O2 Cl2 O4 116.4(11) . . ?
O1 Cl2 O4 105.2(9) . . ?
O2 Cl2 O3 109.6(8) . . ?
O1 Cl2 O3 110.4(8) . . ?
O4 Cl2 O3 104.4(8) . . ?

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
C3 N1 C1 N2 -0.8(13) . . . . ?
C2 N1 C1 N2 178.7(10) . . . . ?
C3 N1 C1 S1 173.7(9) . . . . ?
C2 N1 C1 S1 -6.8(17) . . . . ?
C4 N2 C1 N1 1.4(13) . . . . ?
C5 N2 C1 N1 177.7(10) . . . . ?
C4 N2 C1 S1 -173.2(9) . . . . ?
C5 N2 C1 S1 3.2(17) . . . . ?
Hg1 S1 C1 N1 59.8(11) . . . . ?
Hg1 S1 C1 N2 -126.8(10) . . . . ?
C1 N1 C3 C4 -0.1(14) . . . . ?
C2 N1 C3 C4 -179.6(11) . . . . ?
N1 C3 C4 N2 0.9(14) . . . . ?
C1 N2 C4 C3 -1.5(14) . . . . ?
C5 N2 C4 C3 -177.8(11) . . . . ?
C1 N2 C5 N3 122.3(12) . . . . ?
C4 N2 C5 N3 -61.9(15) . . . . ?
C6 N3 C5 N2 -95.7(13) . . . . ?
C7 N3 C5 N2 90.8(13) . . . . ?
C7 N3 C6 N4 1.8(12) . . . . ?
C5 N3 C6 N4 -172.6(10) . . . . ?
C7 N3 C6 S2 177.6(9) . . . . ?
C5 N3 C6 S2 3.2(16) . . . . ?
C8 N4 C6 N3 -0.1(12) . . . . ?
C9 N4 C6 N3 175.2(11) . . . . ?
C8 N4 C6 S2 -176.1(8) . . . . ?
C9 N4 C6 S2 -0.7(18) . . . . ?
Hg1 S2 C6 N3 103.6(10) 2_665 . . . ?
Hg1 S2 C6 N4 -81.4(10) 2_665 . . . ?
C6 N3 C7 C8 -2.9(13) . . . . ?
C5 N3 C7 C8 171.4(10) . . . . ?
N3 C7 C8 N4 2.7(14) . . . . ?
C6 N4 C8 C7 -1.6(13) . . . . ?
C9 N4 C8 C7 -177.1(12) . . . . ?

_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.
;

_audit_block_code                HgClC9H12N4S2_ClO4_zv171_beheshti
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 Cl Hg N4 S2, Cl O4'
_chemical_formula_sum            'C9 H12 Cl2 Hg N4 O4 S2'
_chemical_formula_weight         575.84 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    2.368
_exptl_crystal_F_000             544 #?# check!

####################################################################### 
# 
# 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_zv382
_database_code_depnum_ccdc_archive 'CCDC 2194977'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;

_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_chemical_name_common            AB180
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.050 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      173.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   14.1931(11)
_cell_length_b                   8.7482(7)
_cell_length_c                   13.6781(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.975(3)
_cell_angle_gamma                90
_cell_volume                     1661.4(2)
_cell_measurement_temperature    173.(2) #?# in K
_cell_measurement_reflns_used    9424
_cell_measurement_theta_min      2.7520
_cell_measurement_theta_max      30.5284
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    9.770
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_T_max  0.5645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            41307 #xl
_diffrn_reflns_av_R_equivalents  0.0355 #xl
_diffrn_reflns_av_unetI/netI     0.0222 #xl
_diffrn_reflns_limit_h_min       -20 #xl
_diffrn_reflns_limit_h_max       20 #xl
_diffrn_reflns_limit_k_min       -12 #xl
_diffrn_reflns_limit_k_max       12 #xl
_diffrn_reflns_limit_l_min       -19 #xl
_diffrn_reflns_limit_l_max       19 #xl
_diffrn_reflns_theta_min         3.094 #xl
_diffrn_reflns_theta_max         30.507 #xl
_diffrn_measured_fraction_theta_max 0.999 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.999 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.999 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.998 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

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

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             5063 #xl
_reflns_number_gt                4669 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_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.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+1.4284P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         5063 #xl
_refine_ls_number_parameters     201 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0187 #xl
_refine_ls_R_factor_gt           0.0159 #xl
_refine_ls_wR_factor_ref         0.0347 #xl
_refine_ls_wR_factor_gt          0.0338 #xl
_refine_ls_goodness_of_fit_ref   1.058 #xl
_refine_ls_restrained_S_all      1.058 #xl
_refine_ls_shift/su_max          0.003 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.736 #xl
_refine_diff_density_min         -0.435 #xl
_refine_diff_density_rms         0.094 #xl

_refine_special_details          
;
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

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
C1 C 0.07787(17) 0.7724(3) 0.50812(16) 0.0308(5) Uani 1 1 d . . . . .
H1A H 0.007931 0.787069 0.490906 0.046 Uiso 1 1 calc R U . . .
H1B H 0.101266 0.744777 0.447904 0.046 Uiso 1 1 calc R U . . .
H1C H 0.108901 0.867347 0.536054 0.046 Uiso 1 1 calc R U . . .
C2 C 0.18873(13) 0.5870(2) 0.61412(13) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.03665(15) 0.5829(3) 0.63233(17) 0.0298(5) Uani 1 1 d . . . . .
H3 H -0.029725 0.607528 0.624041 0.036 Uiso 1 1 calc R U . . .
C4 C 0.08438(15) 0.4772(3) 0.69487(17) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.058502 0.413142 0.738866 0.033 Uiso 1 1 calc R U . . .
C5 C 0.25639(13) 0.3846(2) 0.73647(14) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.305713 0.371240 0.695527 0.021 Uiso 1 1 calc R U . . .
H5AB H 0.230421 0.282456 0.747396 0.021 Uiso 1 1 calc R U . . .
C6 C 0.28334(13) 0.4084(2) 0.92257(13) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.37228(13) 0.5624(2) 0.84627(15) 0.0184(4) Uani 1 1 d . . . . .
H7 H 0.398037 0.611372 0.795618 0.022 Uiso 1 1 calc R U . . .
C8 C 0.39760(14) 0.5877(2) 0.94542(14) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.444501 0.658718 0.977701 0.023 Uiso 1 1 calc R U . . .
C9 C 0.35185(16) 0.4755(2) 1.10012(15) 0.0248(4) Uani 1 1 d . . . . .
H9A H 0.392565 0.557896 1.134348 0.037 Uiso 1 1 calc R U . . .
H9B H 0.381154 0.376527 1.121951 0.037 Uiso 1 1 calc R U . . .
H9C H 0.287902 0.481610 1.116425 0.037 Uiso 1 1 calc R U . . .
C10 C 0.48157(14) 0.5373(2) 0.34930(15) 0.0212(4) Uani 1 1 d . . . . .
C11 C 0.13571(16) 0.5010(3) 0.22550(16) 0.0263(4) Uani 1 1 d . . . . .
Hg1 Hg 0.29376(2) 0.46759(2) 0.43637(2) 0.02051(3) Uani 1 1 d . . . . .
N1 N 0.10112(12) 0.6494(2) 0.58228(12) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.17897(11) 0.48003(18) 0.68247(12) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.30127(11) 0.45080(17) 0.83257(12) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.34277(12) 0.49118(18) 0.99189(12) 0.0176(3) Uani 1 1 d . . . . .
N5 N 0.51302(15) 0.6507(2) 0.32789(16) 0.0340(4) Uani 1 1 d . . . . .
N6 N 0.09212(16) 0.4055(3) 0.17749(17) 0.0422(5) Uani 1 1 d . . . . .
S1 S 0.29452(3) 0.63986(5) 0.58137(3) 0.01945(9) Uani 1 1 d . . . . .
S2 S 0.19924(3) 0.27990(6) 0.94556(4) 0.02139(9) Uani 1 1 d . . . . .
S3 S 0.43930(4) 0.36929(6) 0.37923(4) 0.02352(10) Uani 1 1 d . . . . .
S4 S 0.19817(5) 0.63781(7) 0.29333(4) 0.03537(14) Uani 1 1 d . . . . .


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
C1 N1 1.468(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.345(2) . ?
C2 N2 1.350(2) . ?
C2 S1 1.7170(19) . ?
C3 C4 1.344(3) . ?
C3 N1 1.380(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.388(2) . ?
C4 H4 0.9500 . ?
C5 N2 1.453(2) . ?
C5 N3 1.456(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 N4 1.343(2) . ?
C6 N3 1.359(2) . ?
C6 S2 1.7154(19) . ?
C7 C8 1.347(3) . ?
C7 N3 1.388(2) . ?
C7 H7 0.9500 . ?
C8 N4 1.388(2) . ?
C8 H8 0.9500 . ?
C9 N4 1.465(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.150(3) . ?
C10 S3 1.670(2) . ?
C11 N6 1.159(3) . ?
C11 S4 1.654(2) . ?
Hg1 S1 2.4891(5) . ?
Hg1 S3 2.5074(5) . ?
Hg1 S2 2.5638(5) 4_565 ?
Hg1 S4 2.6048(6) . ?

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
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 . . ?
N1 C2 N2 106.55(16) . . ?
N1 C2 S1 127.30(15) . . ?
N2 C2 S1 126.03(14) . . ?
C4 C3 N1 107.91(18) . . ?
C4 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C3 C4 N2 106.40(19) . . ?
C3 C4 H4 126.8 . . ?
N2 C4 H4 126.8 . . ?
N2 C5 N3 111.92(15) . . ?
N2 C5 H5A 109.2 . . ?
N3 C5 H5A 109.2 . . ?
N2 C5 H5AB 109.2 . . ?
N3 C5 H5AB 109.2 . . ?
H5A C5 H5AB 107.9 . . ?
N4 C6 N3 106.50(16) . . ?
N4 C6 S2 125.66(14) . . ?
N3 C6 S2 127.80(14) . . ?
C8 C7 N3 106.62(17) . . ?
C8 C7 H7 126.7 . . ?
N3 C7 H7 126.7 . . ?
C7 C8 N4 107.66(17) . . ?
C7 C8 H8 126.2 . . ?
N4 C8 H8 126.2 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 S3 177.88(19) . . ?
N6 C11 S4 179.6(2) . . ?
S1 Hg1 S3 126.041(17) . . ?
S1 Hg1 S2 112.833(16) . 4_565 ?
S3 Hg1 S2 101.476(16) . 4_565 ?
S1 Hg1 S4 99.660(19) . . ?
S3 Hg1 S4 107.24(2) . . ?
S2 Hg1 S4 108.862(19) 4_565 . ?
C2 N1 C3 109.38(17) . . ?
C2 N1 C1 125.54(18) . . ?
C3 N1 C1 125.06(18) . . ?
C2 N2 C4 109.75(16) . . ?
C2 N2 C5 125.07(15) . . ?
C4 N2 C5 125.17(17) . . ?
C6 N3 C7 109.68(16) . . ?
C6 N3 C5 125.44(16) . . ?
C7 N3 C5 124.81(16) . . ?
C6 N4 C8 109.52(16) . . ?
C6 N4 C9 124.99(17) . . ?
C8 N4 C9 125.40(17) . . ?
C2 S1 Hg1 100.69(6) . . ?
C6 S2 Hg1 98.82(6) . 4_566 ?
C10 S3 Hg1 97.79(7) . . ?
C11 S4 Hg1 98.20(8) . . ?

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
N1 C3 C4 N2 0.1(3) . . . . ?
N3 C7 C8 N4 0.4(2) . . . . ?
N2 C2 N1 C3 1.1(2) . . . . ?
S1 C2 N1 C3 -175.06(16) . . . . ?
N2 C2 N1 C1 179.34(18) . . . . ?
S1 C2 N1 C1 3.2(3) . . . . ?
C4 C3 N1 C2 -0.7(3) . . . . ?
C4 C3 N1 C1 -179.0(2) . . . . ?
N1 C2 N2 C4 -1.0(2) . . . . ?
S1 C2 N2 C4 175.16(15) . . . . ?
N1 C2 N2 C5 -179.79(16) . . . . ?
S1 C2 N2 C5 -3.6(3) . . . . ?
C3 C4 N2 C2 0.6(2) . . . . ?
C3 C4 N2 C5 179.36(19) . . . . ?
N3 C5 N2 C2 93.5(2) . . . . ?
N3 C5 N2 C4 -85.1(2) . . . . ?
N4 C6 N3 C7 -0.5(2) . . . . ?
S2 C6 N3 C7 177.48(14) . . . . ?
N4 C6 N3 C5 176.82(16) . . . . ?
S2 C6 N3 C5 -5.2(3) . . . . ?
C8 C7 N3 C6 0.0(2) . . . . ?
C8 C7 N3 C5 -177.30(16) . . . . ?
N2 C5 N3 C6 100.4(2) . . . . ?
N2 C5 N3 C7 -82.7(2) . . . . ?
N3 C6 N4 C8 0.8(2) . . . . ?
S2 C6 N4 C8 -177.26(14) . . . . ?
N3 C6 N4 C9 -176.12(17) . . . . ?
S2 C6 N4 C9 5.9(3) . . . . ?
C7 C8 N4 C6 -0.8(2) . . . . ?
C7 C8 N4 C9 176.11(18) . . . . ?
N1 C2 S1 Hg1 -91.80(17) . . . . ?
N2 C2 S1 Hg1 92.80(16) . . . . ?
N4 C6 S2 Hg1 -100.21(16) . . . 4_566 ?
N3 C6 S2 Hg1 82.20(17) . . . 4_566 ?


_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.
;

_audit_block_code                Hg_C9H12N4S2_SCN_zv382_beheshti
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 Hg N6 S4'
_chemical_formula_sum            'C11 H12 Hg N6 S4'
_chemical_formula_weight         557.10 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    2.227
_exptl_crystal_F_000             1056 #?# check!


