# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2223579'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 N4 Ni O2 S2 Zn'
_chemical_formula_weight         520.56

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.866(5)
_cell_length_b                   16.411(5)
_cell_length_c                   17.012(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4150(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27568
_cell_measurement_theta_min      2.202
_cell_measurement_theta_max      25.394

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             2598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.287
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27568
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         25.394
_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             3805
_reflns_number_gt                2964
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0300P)²+1.8253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3805
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Zn1 Zn 0.30905(2) 0.15731(2) 0.77821(2) 0.03614(10) Uani 1 1 d . . . . .
Ni1 Ni 0.18087(2) 0.02568(2) 0.83356(2) 0.03836(11) Uani 1 1 d . . . . .
S1 S 0.30682(5) -0.07828(5) 0.81316(5) 0.0517(2) Uani 1 1 d . . . . .
S2 S 0.07447(5) 0.15372(5) 0.87031(5) 0.0554(2) Uani 1 1 d . . . . .
N4 N 0.27035(17) 0.26944(14) 0.79023(15) 0.0503(6) Uani 1 1 d . . . . .
N3 N 0.42464(17) 0.15058(16) 0.72651(16) 0.0557(7) Uani 1 1 d . . . . .
O2 O 0.28301(11) 0.09580(10) 0.87426(10) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.21858(12) 0.08381(11) 0.73504(10) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.15820(15) -0.01666(14) 0.94242(14) 0.0438(6) Uani 1 1 d . . . . .
C18 C 0.48742(19) 0.15130(16) 0.68700(17) 0.0417(7) Uani 1 1 d . . . . .
C19 C 0.23812(18) 0.33222(17) 0.79964(15) 0.0385(6) Uani 1 1 d . . . . .
C17 C 0.29914(17) 0.11803(16) 0.94825(15) 0.0370(6) Uani 1 1 d . . . . .
N1 N 0.08178(14) -0.03166(13) 0.77551(15) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.17245(17) 0.09371(16) 0.66871(15) 0.0382(6) Uani 1 1 d . . . . .
C8 C 0.03226(19) -0.09833(19) 0.8142(2) 0.0572(8) Uani 1 1 d . . . . .
H8A H 0.065780 -0.148602 0.807749 0.069 Uiso 1 1 calc R U . . .
H8B H -0.025402 -0.105138 0.788324 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2775(2) 0.10581(19) 1.08865(17) 0.0571(9) Uani 1 1 d . . . . .
H13 H 0.249223 0.081275 1.131301 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3614(2) 0.17930(17) 0.96378(17) 0.0475(7) Uani 1 1 d . . . . .
H16 H 0.390037 0.205144 0.922073 0.057 Uiso 1 1 calc R U . . .
C6 C 0.09414(18) 0.04863(18) 0.65390(17) 0.0453(7) Uani 1 1 d . . . . .
C12 C 0.25538(19) 0.08015(16) 1.01185(16) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.1925(2) 0.01352(19) 1.00477(19) 0.0463(7) Uani 1 1 d . . . . .
C15 C 0.3814(2) 0.20247(19) 1.03960(19) 0.0597(9) Uani 1 1 d . . . . .
H15 H 0.423665 0.243201 1.048538 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2030(2) 0.14815(18) 0.61192(17) 0.0522(8) Uani 1 1 d . . . . .
H2 H 0.254436 0.178770 0.621658 0.063 Uiso 1 1 calc R U . . .
C7 C 0.05590(19) -0.01190(19) 0.70657(19) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.0504(2) 0.0602(2) 0.5814(2) 0.0659(10) Uani 1 1 d . . . . .
H5 H -0.001592 0.030754 0.570717 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0166(2) -0.0837(2) 0.9010(2) 0.0669(10) Uani 1 1 d . . . . .
H9A H -0.010455 -0.030289 0.907391 0.080 Uiso 1 1 calc R U . . .
H9B H -0.026360 -0.123641 0.919868 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3394(3) 0.1658(2) 1.10185(19) 0.0631(9) Uani 1 1 d . . . . .
H14 H 0.352899 0.181748 1.152974 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0821(2) 0.1134(3) 0.5263(2) 0.0786(11) Uani 1 1 d . . . . .
H4 H 0.052139 0.119664 0.478699 0.094 Uiso 1 1 calc R U . . .
C10 C 0.0996(2) -0.08800(19) 0.95161(19) 0.0594(9) Uani 1 1 d . . . . .
H10A H 0.081592 -0.092474 1.006251 0.071 Uiso 1 1 calc R U . . .
H10B H 0.133190 -0.136703 0.938159 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1583(3) 0.1575(2) 0.54151(19) 0.0693(10) Uani 1 1 d . . . . .
H3 H 0.180036 0.193858 0.504160 0.083 Uiso 1 1 calc R U . . .
H11 H 0.1751(18) -0.0085(18) 1.0547(18) 0.054(9) Uiso 1 1 d . . . . .
H7 H 0.005(2) -0.0392(17) 0.6840(16) 0.052(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.934(3) . ?
Zn1 N4 1.939(2) . ?
Zn1 O1 1.9502(17) . ?
Zn1 O2 1.9594(17) . ?
Zn1 Ni1 3.0306(8) . ?
Ni1 N2 2.006(2) . ?
Ni1 N1 2.008(2) . ?
Ni1 O1 2.0083(18) . ?
Ni1 O2 2.0271(17) . ?
Ni1 S1 2.5567(10) . ?
Ni1 S2 2.7034(10) . ?
S1 C19 1.630(3) 7_655 ?
S2 C18 1.621(3) 6_557 ?
N4 C19 1.147(3) . ?
N3 C18 1.150(3) . ?
O2 C17 1.332(3) . ?
O1 C1 1.330(3) . ?
N2 C11 1.277(4) . ?
N2 C10 1.468(4) . ?
C17 C16 1.392(4) . ?
C17 C12 1.407(4) . ?
N1 C7 1.276(4) . ?
N1 C8 1.474(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.402(4) . ?
C8 C9 1.514(4) . ?
C13 C14 1.367(5) . ?
C13 C12 1.411(4) . ?
C16 C15 1.377(4) . ?
C6 C5 1.407(4) . ?
C6 C7 1.454(4) . ?
C12 C11 1.443(4) . ?
C15 C14 1.369(5) . ?
C2 C3 1.378(4) . ?
C5 C4 1.365(5) . ?
C9 C10 1.507(5) . ?
C4 C3 1.368(5) . ?

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
N3 Zn1 N4 111.47(11) . . ?
N3 Zn1 O1 113.97(10) . . ?
N4 Zn1 O1 114.97(9) . . ?
N3 Zn1 O2 121.71(9) . . ?
N4 Zn1 O2 110.02(9) . . ?
O1 Zn1 O2 81.90(7) . . ?
N3 Zn1 Ni1 131.26(8) . . ?
N4 Zn1 Ni1 117.20(8) . . ?
O1 Zn1 Ni1 40.75(5) . . ?
O2 Zn1 Ni1 41.36(5) . . ?
N2 Ni1 N1 99.69(10) . . ?
N2 Ni1 O1 169.00(9) . . ?
N1 Ni1 O1 90.97(9) . . ?
N2 Ni1 O2 90.41(9) . . ?
N1 Ni1 O2 169.64(9) . . ?
O1 Ni1 O2 78.83(7) . . ?
N2 Ni1 S1 90.98(7) . . ?
N1 Ni1 S1 99.08(7) . . ?
O1 Ni1 S1 89.96(6) . . ?
O2 Ni1 S1 82.91(6) . . ?
N2 Ni1 S2 87.56(7) . . ?
N1 Ni1 S2 92.80(7) . . ?
O1 Ni1 S2 89.26(6) . . ?
O2 Ni1 S2 85.30(6) . . ?
S1 Ni1 S2 168.11(3) . . ?
N2 Ni1 Zn1 129.74(7) . . ?
N1 Ni1 Zn1 129.99(7) . . ?
O1 Ni1 Zn1 39.34(5) . . ?
O2 Ni1 Zn1 39.69(5) . . ?
S1 Ni1 Zn1 88.45(3) . . ?
S2 Ni1 Zn1 83.44(3) . . ?
C19 S1 Ni1 108.68(10) 7_655 . ?
C18 S2 Ni1 108.00(10) 6_557 . ?
C19 N4 Zn1 172.2(2) . . ?
C18 N3 Zn1 170.5(2) . . ?
C17 O2 Zn1 127.68(16) . . ?
C17 O2 Ni1 127.81(16) . . ?
Zn1 O2 Ni1 98.95(7) . . ?
C1 O1 Zn1 126.82(17) . . ?
C1 O1 Ni1 128.46(16) . . ?
Zn1 O1 Ni1 99.91(8) . . ?
C11 N2 C10 117.3(3) . . ?
C11 N2 Ni1 124.4(2) . . ?
C10 N2 Ni1 118.3(2) . . ?
N3 C18 S2 178.5(3) . 6_657 ?
N4 C19 S1 179.5(3) . 7_665 ?
O2 C17 C16 119.8(2) . . ?
O2 C17 C12 121.5(2) . . ?
C16 C17 C12 118.7(3) . . ?
C7 N1 C8 116.6(2) . . ?
C7 N1 Ni1 123.6(2) . . ?
C8 N1 Ni1 119.66(19) . . ?
O1 C1 C2 119.9(2) . . ?
O1 C1 C6 121.1(3) . . ?
C2 C1 C6 119.0(3) . . ?
N1 C8 C9 113.2(2) . . ?
C14 C13 C12 121.6(3) . . ?
C15 C16 C17 121.4(3) . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C7 125.1(3) . . ?
C5 C6 C7 116.9(3) . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C11 124.7(3) . . ?
C13 C12 C11 117.0(3) . . ?
N2 C11 C12 128.5(3) . . ?
C14 C15 C16 120.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
N1 C7 C6 128.5(3) . . ?
C4 C5 C6 121.9(3) . . ?
C10 C9 C8 115.1(3) . . ?
C13 C14 C15 119.8(3) . . ?
C5 C4 C3 119.6(3) . . ?
N2 C10 C9 112.8(3) . . ?
C4 C3 C2 120.3(3) . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2223580'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Hg2 N8 Ni2 O4 S4'
_chemical_formula_weight         1311.52

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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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                   9.222(5)
_cell_length_b                   9.277(5)
_cell_length_c                   13.294(5)
_cell_angle_alpha                75.339(5)
_cell_angle_beta                 74.263(5)
_cell_angle_gamma                72.671(5)
_cell_volume                     1026.5(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12048
_cell_measurement_theta_min      1.620
_cell_measurement_theta_max      26.456

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    8.613
_shelx_estimated_absorpt_T_min   0.046
_shelx_estimated_absorpt_T_max   0.461
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12048
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4093
_reflns_number_gt                3411
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4093
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.36075(3) 0.12440(3) 0.30477(2) 0.05110(14) Uani 1 1 d . . . . .
Ni1 Ni 0.19966(9) 0.49683(8) 0.18651(6) 0.0369(2) Uani 1 1 d . . . . .
S1 S 0.1372(3) 0.0379(3) 0.3157(2) 0.0727(6) Uani 1 1 d . . . . .
S2 S 0.6345(3) 0.1056(3) 0.27777(18) 0.0759(7) Uani 1 1 d . . . . .
O2 O 0.3515(5) 0.3361(5) 0.1354(3) 0.0415(10) Uani 1 1 d . . . . .
O1 O 0.2475(6) 0.3908(5) 0.3177(4) 0.0464(11) Uani 1 1 d . . . . .
N1 N 0.0249(7) 0.6299(6) 0.2531(5) 0.0498(14) Uani 1 1 d . . . . .
C5 C 0.1163(13) 0.6718(11) 0.4918(8) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.040713 0.762273 0.501524 0.087 Uiso 1 1 calc R U . . .
C1 C 0.2383(8) 0.4630(8) 0.3937(5) 0.0440(15) Uani 1 1 d . . . . .
C17 C 0.4107(7) 0.3200(7) 0.0353(5) 0.0375(13) Uani 1 1 d . . . . .
C10 C 0.0839(9) 0.7745(8) 0.0477(7) 0.0559(19) Uani 1 1 d . . . . .
H10A H 0.095070 0.828470 -0.025615 0.067 Uiso 1 1 calc R U . . .
H10B H 0.116660 0.829330 0.087343 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3730(8) 0.4361(7) -0.0501(5) 0.0427(15) Uani 1 1 d . . . . .
C8 C -0.1110(9) 0.6833(10) 0.2049(7) 0.071(2) Uani 1 1 d . . . . .
H8A H -0.193674 0.746522 0.249485 0.086 Uiso 1 1 calc R U . . .
H8B H -0.145988 0.594509 0.204943 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1253(9) 0.6024(8) 0.4069(6) 0.0524(19) Uani 1 1 d . . . . .
C4 C 0.2147(15) 0.6107(13) 0.5599(8) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.207732 0.659492 0.614740 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4472(9) 0.4161(9) -0.1559(6) 0.0532(18) Uani 1 1 d . . . . .
H13 H 0.425560 0.495521 -0.212710 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5178(8) 0.1816(7) 0.0124(5) 0.0464(16) Uani 1 1 d . . . . .
H16 H 0.544443 0.102267 0.068024 0.056 Uiso 1 1 calc R U . . .
N2 N 0.1842(6) 0.6169(6) 0.0521(5) 0.0436(13) Uani 1 1 d . . . . .
C9 C -0.0878(10) 0.7728(11) 0.0946(8) 0.078(3) Uani 1 1 d . . . . .
H9A H -0.149919 0.877595 0.094494 0.094 Uiso 1 1 calc R U . . .
H9B H -0.123638 0.728403 0.050025 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5516(10) 0.2790(9) -0.1748(6) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.600119 0.265652 -0.244056 0.071 Uiso 1 1 calc R U . . .
N3 N -0.0094(13) 0.2888(16) 0.1746(10) 0.119(4) Uani 1 1 d . . . . .
C7 C 0.0111(10) 0.6652(8) 0.3422(7) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.3371(10) 0.3996(10) 0.4645(6) 0.0592(19) Uani 1 1 d . . . . .
H2 H 0.410960 0.307257 0.457548 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2649(8) 0.5796(8) -0.0349(6) 0.0454(17) Uani 1 1 d . . . . .
N4 N 0.6952(10) -0.0258(12) 0.4782(7) 0.087(3) Uani 1 1 d . . . . .
C15 C 0.5831(9) 0.1624(9) -0.0903(6) 0.0556(19) Uani 1 1 d . . . . .
H15 H 0.650127 0.068734 -0.103222 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3255(12) 0.4748(14) 0.5465(7) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.393526 0.432593 0.592704 0.095 Uiso 1 1 calc R U . . .
C19 C 0.6670(9) 0.0281(9) 0.3974(7) 0.0529(18) Uani 1 1 d . . . . .
C18 C 0.0530(12) 0.1859(14) 0.2300(9) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.268(7) 0.636(7) -0.081(5) 0.024(17) Uiso 1 1 d . . . . .
H7 H -0.062(12) 0.733(11) 0.368(8) 0.09(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.383(3) . ?
Hg1 S2 2.410(3) . ?
Hg1 O1 2.410(4) . ?
Hg1 O2 2.589(4) . ?
Ni1 O2 1.844(4) . ?
Ni1 N2 1.868(6) . ?
Ni1 O1 1.870(5) . ?
Ni1 N1 1.870(6) . ?
S1 C18 1.686(13) . ?
S2 C19 1.640(8) . ?
O2 C17 1.322(7) . ?
O1 C1 1.318(8) . ?
N1 C7 1.272(10) . ?
N1 C8 1.460(10) . ?
C5 C4 1.358(16) . ?
C5 C6 1.407(12) . ?
C1 C2 1.389(11) . ?
C1 C6 1.415(10) . ?
C17 C12 1.394(9) . ?
C17 C16 1.413(9) . ?
C10 N2 1.475(9) . ?
C10 C9 1.540(11) . ?
C12 C13 1.420(10) . ?
C12 C11 1.430(10) . ?
C8 C9 1.484(13) . ?
C6 C7 1.435(12) . ?
C4 C3 1.383(16) . ?
C13 C14 1.381(11) . ?
C16 C15 1.368(10) . ?
N2 C11 1.263(10) . ?
C14 C15 1.375(12) . ?
N3 C18 1.154(15) . ?
C2 C3 1.401(12) . ?
N4 C19 1.129(11) . ?

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 S2 155.97(10) . . ?
S1 Hg1 O1 101.61(14) . . ?
S2 Hg1 O1 102.20(14) . . ?
S1 Hg1 O2 100.53(12) . . ?
S2 Hg1 O2 88.91(11) . . ?
O1 Hg1 O2 59.23(15) . . ?
O2 Ni1 N2 94.8(2) . . ?
O2 Ni1 O1 83.61(19) . . ?
N2 Ni1 O1 169.3(2) . . ?
O2 Ni1 N1 168.7(2) . . ?
N2 Ni1 N1 92.0(3) . . ?
O1 Ni1 N1 91.3(2) . . ?
C18 S1 Hg1 98.1(3) . . ?
C19 S2 Hg1 101.8(3) . . ?
C17 O2 Ni1 128.3(4) . . ?
C17 O2 Hg1 127.8(4) . . ?
Ni1 O2 Hg1 101.94(18) . . ?
C1 O1 Ni1 121.9(4) . . ?
C1 O1 Hg1 129.4(4) . . ?
Ni1 O1 Hg1 107.9(2) . . ?
C7 N1 C8 117.7(7) . . ?
C7 N1 Ni1 124.5(6) . . ?
C8 N1 Ni1 117.4(6) . . ?
C4 C5 C6 122.0(9) . . ?
O1 C1 C2 119.9(7) . . ?
O1 C1 C6 121.0(7) . . ?
C2 C1 C6 119.0(7) . . ?
O2 C17 C12 122.4(6) . . ?
O2 C17 C16 119.8(6) . . ?
C12 C17 C16 117.8(6) . . ?
N2 C10 C9 111.1(6) . . ?
C17 C12 C13 120.0(6) . . ?
C17 C12 C11 121.9(6) . . ?
C13 C12 C11 118.0(6) . . ?
N1 C8 C9 115.9(7) . . ?
C5 C6 C1 118.8(9) . . ?
C5 C6 C7 119.7(8) . . ?
C1 C6 C7 121.2(7) . . ?
C5 C4 C3 119.0(9) . . ?
C14 C13 C12 120.2(7) . . ?
C15 C16 C17 121.1(7) . . ?
C11 N2 C10 117.2(6) . . ?
C11 N2 Ni1 125.0(5) . . ?
C10 N2 Ni1 117.4(5) . . ?
C8 C9 C10 112.0(7) . . ?
C15 C14 C13 119.5(7) . . ?
N1 C7 C6 124.2(7) . . ?
C1 C2 C3 120.0(9) . . ?
N2 C11 C12 127.2(7) . . ?
C16 C15 C14 121.3(7) . . ?
C4 C3 C2 121.2(10) . . ?
N4 C19 S2 177.4(8) . . ?
N3 C18 S1 177.3(11) . . ?

_refine_diff_density_max         2.802
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.164

