# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1880063'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C24 H26 Cl Cu Hg1.05 N4 O6'
_chemical_name_common            'C24 H26 Cl Cu Hg1.05 N4 O6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cu0.94 Hg1.06 N4 O2, Cl O4'
_chemical_formula_sum            'C24 H26 Cl Cu0.94 Hg1.06 N4 O6'
_chemical_formula_weight         774.63

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'
Cu Cu 0.3201 1.2651 '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'

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

_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'

_cell_length_a                   14.0191(3)
_cell_length_b                   8.10240(10)
_cell_length_c                   22.9207(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.543(2)
_cell_angle_gamma                90
_cell_volume                     2520.11(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26516
_cell_measurement_theta_min      2.1330
_cell_measurement_theta_max      31.0770

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             1501
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    7.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37026
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4398
_reflns_number_gt                4207
_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       ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0259P)²+5.6501P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     442
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.089
_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
Hg1 Hg 0.55302(2) 0.65800(2) 0.46004(2) 0.02096(7) Uani 1 1 d . . . . .
Hg1B Hg 0.3906(6) 0.6178(12) 0.4212(4) 0.0328(19) Uani 0.0647(18) 1 d . U P . .
Cu1 Cu 0.35692(9) 0.6128(2) 0.41285(9) 0.0227(3) Uani 0.9353(18) 1 d . U P . .
O5 O 0.2347(3) 0.4193(4) 0.42253(18) 0.0480(9) Uani 1 1 d D . . . .
C19 C 0.1449(3) 0.4429(6) 0.4154(2) 0.0433(12) Uani 1 1 d D . . . .
H19 H 0.115767 0.532356 0.390340 0.052 Uiso 1 1 calc R U . . .
N3 N 0.0876(3) 0.3535(4) 0.43979(18) 0.0356(9) Uani 1 1 d D . . . .
C20 C -0.0169(4) 0.3855(7) 0.4307(3) 0.0595(16) Uani 1 1 d D . . . .
H20A H -0.054703 0.301632 0.403810 0.089 Uiso 1 1 calc R U . . .
H20B H -0.032509 0.495000 0.412680 0.089 Uiso 1 1 calc R U . . .
H20C H -0.033978 0.381675 0.469633 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1260(4) 0.2096(7) 0.4760(3) 0.0585(16) Uani 1 1 d D . . . .
H21A H 0.094855 0.109783 0.455584 0.088 Uiso 1 1 calc R U . . .
H21B H 0.111606 0.218857 0.515514 0.088 Uiso 1 1 calc R U . . .
H21C H 0.197450 0.203152 0.481148 0.088 Uiso 1 1 calc R U . . .
O6 O 0.2328(4) 0.7490(9) 0.3487(3) 0.0368(16) Uani 0.763(7) 1 d D U P A 1
C22 C 0.1822(4) 0.7765(6) 0.2969(2) 0.0323(13) Uani 0.763(7) 1 d D U P A 1
H22 H 0.176055 0.690127 0.268168 0.039 Uiso 0.763(7) 1 calc R U P A 1
N4 N 0.1365(5) 0.9151(6) 0.2788(2) 0.0295(13) Uani 0.763(7) 1 d D U P A 1
C23 C 0.0646(6) 0.9297(9) 0.2212(3) 0.053(2) Uani 0.763(7) 1 d D U P A 1
H23A H 0.061303 0.825585 0.199061 0.080 Uiso 0.763(7) 1 calc R U P A 1
H23B H 0.084138 1.018888 0.197789 0.080 Uiso 0.763(7) 1 calc R U P A 1
H23C H -0.000208 0.954468 0.227993 0.080 Uiso 0.763(7) 1 calc R U P A 1
C24 C 0.1456(5) 1.0560(7) 0.3191(3) 0.0430(17) Uani 0.763(7) 1 d D U P A 1
H23D H 0.196894 1.033922 0.356004 0.064 Uiso 0.763(7) 1 calc R U P A 1
H23E H 0.082599 1.074984 0.329210 0.064 Uiso 0.763(7) 1 calc R U P A 1
H23F H 0.163378 1.154130 0.299132 0.064 Uiso 0.763(7) 1 calc R U P A 1
O6A O 0.2556(16) 0.755(3) 0.3395(9) 0.038(3) Uani 0.237(7) 1 d D U P A 2
C22A C 0.2010(12) 0.873(2) 0.3436(6) 0.034(2) Uani 0.237(7) 1 d D U P A 2
H22A H 0.199783 0.908929 0.382898 0.041 Uiso 0.237(7) 1 calc R U P A 2
N4A N 0.1450(17) 0.9507(18) 0.2976(6) 0.032(3) Uani 0.237(7) 1 d D U P A 2
C23A C 0.1124(17) 1.1192(18) 0.3013(10) 0.042(4) Uani 0.237(7) 1 d D U P A 2
H00A H 0.134384 1.187476 0.271824 0.063 Uiso 0.237(7) 1 calc R U P A 2
H00B H 0.140560 1.162226 0.341924 0.063 Uiso 0.237(7) 1 calc R U P A 2
H00C H 0.040357 1.121923 0.292584 0.063 Uiso 0.237(7) 1 calc R U P A 2
C24A C 0.1086(14) 0.868(2) 0.2401(6) 0.035(4) Uani 0.237(7) 1 d D U P A 2
H24A H 0.126065 0.932381 0.208149 0.052 Uiso 0.237(7) 1 calc R U P A 2
H24B H 0.036772 0.857056 0.231464 0.052 Uiso 0.237(7) 1 calc R U P A 2
H24C H 0.138359 0.757812 0.241879 0.052 Uiso 0.237(7) 1 calc R U P A 2
N1 N 0.3452(2) 0.7503(4) 0.48270(16) 0.0238(7) Uani 1 1 d . . . . .
N2 N 0.4023(3) 0.4870(4) 0.35050(15) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.5184(3) 0.7942(5) 0.52914(18) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.5900(3) 0.8671(5) 0.57406(19) 0.0258(9) Uani 1 1 d . . . . .
H2 H 0.657358 0.851585 0.574600 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5657(3) 0.9639(5) 0.61908(19) 0.0299(10) Uani 1 1 d . . . . .
H3 H 0.616565 1.014507 0.649062 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4708(4) 0.9856(5) 0.6201(2) 0.0330(11) Uani 1 1 d . . . . .
H4 H 0.455322 1.048840 0.651402 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3938(3) 0.9147(5) 0.5747(2) 0.0270(9) Uani 1 1 d . . . . .
C6 C 0.4185(3) 0.8191(5) 0.52822(18) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.2528(3) 0.7765(6) 0.4840(2) 0.0335(10) Uani 1 1 d . . . . .
H7 H 0.202106 0.732252 0.452211 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2250(4) 0.8664(6) 0.5298(2) 0.0385(12) Uani 1 1 d . . . . .
H8 H 0.157314 0.878338 0.529134 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2944(4) 0.9351(6) 0.5744(2) 0.0352(11) Uani 1 1 d . . . . .
H9 H 0.276482 0.996603 0.605309 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5789(3) 0.5260(5) 0.38780(19) 0.0229(9) Uani 1 1 d . . . . .
C11 C 0.6712(3) 0.4997(5) 0.3800(2) 0.0312(10) Uani 1 1 d . . . . .
H11 H 0.726329 0.545209 0.408345 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6871(4) 0.4061(6) 0.3309(2) 0.0377(12) Uani 1 1 d . . . . .
H12 H 0.752099 0.390987 0.326357 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6094(4) 0.3383(5) 0.2903(2) 0.0346(11) Uani 1 1 d . . . . .
H13 H 0.620263 0.273389 0.258090 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5123(3) 0.3639(5) 0.29584(19) 0.0263(9) Uani 1 1 d . . . . .
C15 C 0.4970(3) 0.4590(5) 0.34469(18) 0.0227(9) Uani 1 1 d . . . . .
C16 C 0.4295(4) 0.2959(5) 0.2542(2) 0.0329(11) Uani 1 1 d . . . . .
H16 H 0.438362 0.229195 0.221882 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3380(4) 0.3262(5) 0.2606(2) 0.0335(11) Uani 1 1 d . . . . .
H17 H 0.281741 0.282849 0.232575 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3276(3) 0.4227(5) 0.3091(2) 0.0294(10) Uani 1 1 d . . . . .
H18 H 0.262772 0.443737 0.312825 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0808(2) 0.8695(4) 0.35550(18) 0.0307(8) Uani 0.696(7) 1 d D U P B 1
O1 O -0.1533(5) 0.7591(9) 0.3673(3) 0.041(2) Uani 0.696(7) 1 d D U P B 1
O2 O -0.0980(5) 1.0314(7) 0.3730(4) 0.070(2) Uani 0.696(7) 1 d D U P B 1
O3 O 0.0146(4) 0.8147(9) 0.3839(4) 0.071(2) Uani 0.696(7) 1 d D U P B 1
O4 O -0.0926(4) 0.8820(9) 0.2913(3) 0.0636(18) Uani 0.696(7) 1 d D U P B 1
Cl1A Cl -0.0733(6) 0.8497(11) 0.3662(4) 0.043(2) Uani 0.304(7) 1 d D U P B 2
O1A O -0.1542(10) 0.7457(18) 0.3694(7) 0.044(5) Uani 0.304(7) 1 d D U P B 2
O2A O -0.0345(10) 0.9279(18) 0.4221(5) 0.072(3) Uani 0.304(7) 1 d D U P B 2
O3A O -0.0012(10) 0.7599(14) 0.3469(8) 0.057(3) Uani 0.304(7) 1 d D U P B 2
O4A O -0.1085(9) 0.9842(16) 0.3253(6) 0.062(3) Uani 0.304(7) 1 d D U 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 C10 2.078(4) . ?
Hg1 C1 2.085(4) . ?
Hg1 Hg1B 2.251(8) . ?
Hg1 Cu1 2.7146(12) . ?
Hg1 Hg1B 3.456(9) 3_666 ?
Hg1B N2 1.978(10) . ?
Hg1B N1 1.998(10) . ?
Hg1B O6A 2.558(17) . ?
Hg1B O6 2.634(9) . ?
Cu1 N2 1.985(4) . ?
Cu1 N1 1.991(4) . ?
Cu1 O6A 2.230(14) . ?
Cu1 O6 2.263(4) . ?
Cu1 O5 2.373(4) . ?
O5 C19 1.244(5) . ?
C19 N3 1.308(5) . ?
C19 H19 0.9500 . ?
N3 C20 1.450(6) . ?
N3 C21 1.453(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O6 C22 1.241(5) . ?
C22 N4 1.307(5) . ?
C22 H22 0.9500 . ?
N4 C23 1.450(6) . ?
N4 C24 1.453(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H23D 0.9800 . ?
C24 H23E 0.9800 . ?
C24 H23F 0.9800 . ?
O6A C22A 1.243(6) . ?
C22A N4A 1.308(5) . ?
C22A H22A 0.9500 . ?
N4A C23A 1.449(6) . ?
N4A C24A 1.453(6) . ?
C23A H00A 0.9800 . ?
C23A H00B 0.9800 . ?
C23A H00C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N1 C7 1.320(5) . ?
N1 C6 1.385(5) . ?
N2 C18 1.330(6) . ?
N2 C15 1.385(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.404(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.349(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(6) . ?
C4 H4 0.9500 . ?
C5 C9 1.400(6) . ?
C5 C6 1.429(6) . ?
C7 C8 1.412(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.343(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.366(6) . ?
C10 C15 1.421(6) . ?
C11 C12 1.422(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(7) . ?
C13 H13 0.9500 . ?
C14 C16 1.416(7) . ?
C14 C15 1.420(6) . ?
C16 C17 1.350(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Cl1 O3 1.405(5) . ?
Cl1 O2 1.410(6) . ?
Cl1 O1 1.429(4) . ?
Cl1 O4 1.442(6) . ?
Cl1A O3A 1.405(6) . ?
Cl1A O2A 1.410(6) . ?
Cl1A O1A 1.429(4) . ?
Cl1A O4A 1.442(7) . ?

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
C10 Hg1 C1 176.42(16) . . ?
C10 Hg1 Hg1B 88.4(3) . . ?
C1 Hg1 Hg1B 88.4(3) . . ?
C10 Hg1 Cu1 88.56(12) . . ?
C1 Hg1 Cu1 88.20(12) . . ?
Hg1B Hg1 Cu1 0.6(3) . . ?
C10 Hg1 Hg1B 104.1(2) . 3_666 ?
C1 Hg1 Hg1B 78.18(19) . 3_666 ?
Hg1B Hg1 Hg1B 103.1(2) . 3_666 ?
Cu1 Hg1 Hg1B 103.60(17) . 3_666 ?
N2 Hg1B N1 166.6(5) . . ?
N2 Hg1B Hg1 96.7(4) . . ?
N1 Hg1B Hg1 96.5(4) . . ?
N2 Hg1B O6A 80.3(6) . . ?
N1 Hg1B O6A 88.6(6) . . ?
Hg1 Hg1B O6A 135.7(8) . . ?
N2 Hg1B O6 85.9(3) . . ?
N1 Hg1B O6 82.1(3) . . ?
Hg1 Hg1B O6 142.8(5) . . ?
N2 Hg1B Hg1 104.4(4) . 3_666 ?
N1 Hg1B Hg1 81.0(3) . 3_666 ?
Hg1 Hg1B Hg1 76.9(2) . 3_666 ?
O6 Hg1B Hg1 138.4(4) . 3_666 ?
N2 Cu1 N1 166.43(16) . . ?
N2 Cu1 O6A 88.9(5) . . ?
N1 Cu1 O6A 98.7(6) . . ?
N2 Cu1 O6 96.6(2) . . ?
N1 Cu1 O6 92.5(2) . . ?
N2 Cu1 O5 95.60(15) . . ?
N1 Cu1 O5 95.01(15) . . ?
O6A Cu1 O5 94.2(7) . . ?
O6 Cu1 O5 85.9(2) . . ?
N2 Cu1 Hg1 83.14(11) . . ?
N1 Cu1 Hg1 83.33(11) . . ?
O6A Cu1 Hg1 128.4(7) . . ?
O6 Cu1 Hg1 136.8(2) . . ?
O5 Cu1 Hg1 137.26(12) . . ?
C19 O5 Cu1 128.1(3) . . ?
O5 C19 N3 124.7(4) . . ?
O5 C19 H19 117.7 . . ?
N3 C19 H19 117.7 . . ?
C19 N3 C20 123.1(4) . . ?
C19 N3 C21 120.6(4) . . ?
C20 N3 C21 116.2(4) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O6 Cu1 150.6(5) . . ?
C22 O6 Hg1B 149.9(5) . . ?
Cu1 O6 Hg1B 6.6(2) . . ?
O6 C22 N4 125.1(5) . . ?
O6 C22 H22 117.5 . . ?
N4 C22 H22 117.5 . . ?
C22 N4 C23 122.1(5) . . ?
C22 N4 C24 121.0(4) . . ?
C23 N4 C24 116.3(4) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H23D 109.5 . . ?
N4 C24 H23E 109.5 . . ?
H23D C24 H23E 109.5 . . ?
N4 C24 H23F 109.5 . . ?
H23D C24 H23F 109.5 . . ?
H23E C24 H23F 109.5 . . ?
C22A O6A Cu1 128.9(13) . . ?
C22A O6A Hg1B 129.4(13) . . ?
Cu1 O6A Hg1B 7.9(3) . . ?
O6A C22A N4A 124.4(7) . . ?
O6A C22A H22A 117.8 . . ?
N4A C22A H22A 117.8 . . ?
C22A N4A C23A 122.7(5) . . ?
C22A N4A C24A 120.8(5) . . ?
C23A N4A C24A 116.4(5) . . ?
N4A C23A H00A 109.5 . . ?
N4A C23A H00B 109.5 . . ?
H00A C23A H00B 109.5 . . ?
N4A C23A H00C 109.5 . . ?
H00A C23A H00C 109.5 . . ?
H00B C23A H00C 109.5 . . ?
N4A C24A H24A 109.5 . . ?
N4A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
N4A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C7 N1 C6 117.8(4) . . ?
C7 N1 Cu1 112.8(3) . . ?
C6 N1 Cu1 129.5(3) . . ?
C7 N1 Hg1B 126.1(4) . . ?
C6 N1 Hg1B 116.1(4) . . ?
Cu1 N1 Hg1B 13.4(2) . . ?
C18 N2 C15 117.9(4) . . ?
C18 N2 Hg1B 125.6(4) . . ?
C15 N2 Hg1B 116.5(4) . . ?
C18 N2 Cu1 112.2(3) . . ?
C15 N2 Cu1 129.9(3) . . ?
Hg1B N2 Cu1 13.4(2) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 Hg1 122.0(3) . . ?
C6 C1 Hg1 119.0(3) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C9 C5 C4 121.9(4) . . ?
C9 C5 C6 119.2(4) . . ?
C4 C5 C6 118.9(4) . . ?
N1 C6 C1 120.0(4) . . ?
N1 C6 C5 120.4(4) . . ?
C1 C6 C5 119.5(4) . . ?
N1 C7 C8 123.7(4) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C5 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C5 C9 H9 120.5 . . ?
C11 C10 C15 118.5(4) . . ?
C11 C10 Hg1 123.0(3) . . ?
C15 C10 Hg1 118.6(3) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C16 121.8(4) . . ?
C13 C14 C15 119.4(4) . . ?
C16 C14 C15 118.8(4) . . ?
N2 C15 C14 120.2(4) . . ?
N2 C15 C10 119.8(4) . . ?
C14 C15 C10 120.0(4) . . ?
C17 C16 C14 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C14 C16 H16 120.1 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 124.5(4) . . ?
N2 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
O3 Cl1 O2 111.9(6) . . ?
O3 Cl1 O1 110.7(4) . . ?
O2 Cl1 O1 110.4(4) . . ?
O3 Cl1 O4 110.3(5) . . ?
O2 Cl1 O4 104.0(5) . . ?
O1 Cl1 O4 109.3(3) . . ?
O3A Cl1A O2A 112.0(7) . . ?
O3A Cl1A O1A 110.7(5) . . ?
O2A Cl1A O1A 110.4(5) . . ?
O3A Cl1A O4A 110.0(6) . . ?
O2A Cl1A O4A 104.0(6) . . ?
O1A Cl1A O4A 109.4(5) . . ?

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
Cu1 O5 C19 N3 -155.8(4) . . . . ?
O5 C19 N3 C20 179.5(5) . . . . ?
O5 C19 N3 C21 -3.3(8) . . . . ?
Cu1 O6 C22 N4 -153.4(9) . . . . ?
Hg1B O6 C22 N4 -140.3(10) . . . . ?
O6 C22 N4 C23 -168.7(7) . . . . ?
O6 C22 N4 C24 2.8(11) . . . . ?
Cu1 O6A C22A N4A 178.7(19) . . . . ?
Hg1B O6A C22A N4A 168.6(19) . . . . ?
O6A C22A N4A C23A -156(3) . . . . ?
O6A C22A N4A C24A 27(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
Hg1 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C9 -179.9(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C7 N1 C6 C1 179.7(4) . . . . ?
Cu1 N1 C6 C1 -0.3(5) . . . . ?
Hg1B N1 C6 C1 0.2(5) . . . . ?
C7 N1 C6 C5 0.1(6) . . . . ?
Cu1 N1 C6 C5 -179.9(3) . . . . ?
Hg1B N1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 N1 178.5(3) . . . . ?
Hg1 C1 C6 N1 1.5(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
Hg1 C1 C6 C5 -178.9(3) . . . . ?
C9 C5 C6 N1 1.3(6) . . . . ?
C4 C5 C6 N1 -179.0(4) . . . . ?
C9 C5 C6 C1 -178.3(4) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C6 N1 C7 C8 -1.8(7) . . . . ?
Cu1 N1 C7 C8 178.2(4) . . . . ?
Hg1B N1 C7 C8 177.6(5) . . . . ?
N1 C7 C8 C9 2.1(8) . . . . ?
C7 C8 C9 C5 -0.5(7) . . . . ?
C4 C5 C9 C8 179.2(4) . . . . ?
C6 C5 C9 C8 -1.1(6) . . . . ?
C15 C10 C11 C12 -0.8(6) . . . . ?
Hg1 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C12 C13 C14 C16 179.6(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C18 N2 C15 C14 -0.2(5) . . . . ?
Hg1B N2 C15 C14 178.9(4) . . . . ?
Cu1 N2 C15 C14 179.9(3) . . . . ?
C18 N2 C15 C10 179.8(4) . . . . ?
Hg1B N2 C15 C10 -1.2(5) . . . . ?
Cu1 N2 C15 C10 -0.1(5) . . . . ?
C13 C14 C15 N2 179.3(4) . . . . ?
C16 C14 C15 N2 -1.3(6) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C16 C14 C15 C10 178.8(4) . . . . ?
C11 C10 C15 N2 -178.4(4) . . . . ?
Hg1 C10 C15 N2 2.0(5) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
Hg1 C10 C15 C14 -178.0(3) . . . . ?
C13 C14 C16 C17 -178.7(4) . . . . ?
C15 C14 C16 C17 1.9(6) . . . . ?
C14 C16 C17 C18 -1.0(6) . . . . ?
C15 N2 C18 C17 1.1(6) . . . . ?
Hg1B N2 C18 C17 -177.9(5) . . . . ?
Cu1 N2 C18 C17 -179.0(4) . . . . ?
C16 C17 C18 N2 -0.5(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 O3A 0.95 2.50 3.411(13) 160.3 . yes
C20 H20A O2 0.98 2.33 3.243(8) 154.2 1_545 yes
C21 H21A O2A 0.98 2.31 3.225(13) 154.5 1_545 yes
C21 H21B O1 0.98 2.61 3.526(10) 156.0 3_566 yes
C21 H21B Cl1A 0.98 2.95 3.899(10) 164.7 3_566 yes
C21 H21B O1A 0.98 2.57 3.484(17) 155.4 3_566 yes
C21 H21B O2A 0.98 2.33 3.139(14) 140.0 3_566 yes
C23 H23C O4 0.98 2.25 3.060(11) 139.0 . yes
C23A H00C O4A 0.98 2.64 3.46(3) 141.5 . yes
C7 H7 O6 0.95 2.52 3.050(8) 115.4 . yes
C17 H17 O1 0.95 2.54 3.431(9) 156.5 2_545 yes
C17 H17 O1A 0.95 2.58 3.476(17) 157.5 2_545 yes
C18 H18 O5 0.95 2.65 3.187(6) 116.4 . yes

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1880065'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cu2 Hg2 I2 N4'
_chemical_formula_sum            'C36 H24 Cu2 Hg2 I2 N4'
_chemical_formula_weight         1294.65

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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'

_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                   8.6888(4)
_cell_length_b                   9.6300(4)
_cell_length_c                   9.8966(4)
_cell_angle_alpha                86.084(3)
_cell_angle_beta                 77.097(4)
_cell_angle_gamma                75.575(4)
_cell_volume                     781.65(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13118
_cell_measurement_theta_min      2.1120
_cell_measurement_theta_max      31.1980

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    13.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15486
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         31.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15486
_reflns_number_gt                13804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.2000P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15486
_refine_ls_number_parameters     309
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.3145
_refine_ls_wR_factor_gt          0.3011
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_restrained_S_all      1.408
_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 0.06628(8) 0.40096(7) 0.71355(7) 0.0146(3) Uani 0.858(3) 1 d D U P A 1
Cu1 Cu 0.3815(3) 0.4219(2) 0.6674(3) 0.0180(5) Uani 0.858(3) 1 d D U P A 1
I1 I 0.29390(19) 0.5337(2) 0.42581(17) 0.0177(4) Uani 0.858(3) 1 d D U P A 1
Hg1A Hg 0.4047(5) 0.3868(5) 0.7472(5) 0.0225(13) Uani 0.142(3) 1 d D U P A 2
Cu1A Cu 0.1105(13) 0.4111(18) 0.6809(13) 0.0180(5) Uani 0.142(3) 1 d D U P A 2
I1A I 0.2581(16) 0.5276(17) 0.4425(12) 0.0177(4) Uani 0.142(3) 1 d D U P A 2
C1 C 0.0018(11) 0.6001(11) 0.8184(12) 0.020(3) Uani 0.858(3) 1 d DG U P A 1
C2 C -0.1593(10) 0.6764(12) 0.8567(12) 0.019(3) Uani 0.858(3) 1 d DG U P A 1
H2AA H -0.240732 0.651664 0.819749 0.023 Uiso 0.858(3) 1 calc R U P A 1
C3 C -0.2013(9) 0.7889(11) 0.9491(11) 0.018(3) Uani 0.858(3) 1 d DG U P A 1
H3AA H -0.311430 0.841085 0.975233 0.022 Uiso 0.858(3) 1 calc R U P A 1
C4 C -0.0822(10) 0.8252(10) 1.0031(10) 0.020(3) Uani 0.858(3) 1 d DG U P A 1
H4AA H -0.110878 0.902064 1.066242 0.025 Uiso 0.858(3) 1 calc R U P A 1
C5 C 0.0790(9) 0.7489(7) 0.9648(7) 0.016(3) Uani 0.858(3) 1 d DG U P A 1
C6 C 0.1210(9) 0.6363(7) 0.8725(9) 0.020(3) Uani 0.858(3) 1 d DG U P A 1
N1 N 0.2821(10) 0.5600(10) 0.8342(13) 0.020(3) Uani 0.858(3) 1 d DG U P A 1
C7 C 0.4012(8) 0.5963(12) 0.8882(13) 0.020(3) Uani 0.858(3) 1 d DG U P A 1
H7AA H 0.511332 0.544116 0.862038 0.023 Uiso 0.858(3) 1 calc R U P A 1
C8 C 0.3592(10) 0.7088(12) 0.9806(12) 0.022(3) Uani 0.858(3) 1 d DG U P A 1
H8AA H 0.440641 0.733537 1.017522 0.027 Uiso 0.858(3) 1 calc R U P A 1
C9 C 0.1981(11) 0.7851(10) 1.0189(10) 0.019(3) Uani 0.858(3) 1 d DG U P A 1
H9AA H 0.169393 0.861984 1.082002 0.023 Uiso 0.858(3) 1 calc R U P A 1
C1A C 0.283(6) 0.582(7) 0.835(9) 0.019(5) Uani 0.142(3) 1 d DG U P A 2
C2A C 0.380(6) 0.648(8) 0.890(9) 0.021(5) Uani 0.142(3) 1 d DG U P A 2
H2CA H 0.494928 0.612438 0.869140 0.025 Uiso 0.142(3) 1 calc R U P A 2
C3A C 0.310(7) 0.766(8) 0.976(8) 0.021(5) Uani 0.142(3) 1 d DG U P A 2
H3CA H 0.376088 0.810779 1.013072 0.026 Uiso 0.142(3) 1 calc R U P A 2
C4A C 0.142(8) 0.818(6) 1.006(7) 0.020(5) Uani 0.142(3) 1 d DG U P A 2
H4CA H 0.093280 0.898248 1.064737 0.024 Uiso 0.142(3) 1 calc R U P A 2
C5A C 0.044(6) 0.752(5) 0.951(5) 0.018(4) Uani 0.142(3) 1 d DG U P A 2
C6A C 0.115(6) 0.634(5) 0.866(6) 0.019(4) Uani 0.142(3) 1 d DG U P A 2
N1A N 0.017(8) 0.568(6) 0.811(8) 0.018(5) Uani 0.142(3) 1 d DG U P A 2
C7A C -0.151(7) 0.620(7) 0.842(8) 0.019(5) Uani 0.142(3) 1 d DG U P A 2
H7CA H -0.217236 0.575123 0.804416 0.023 Uiso 0.142(3) 1 calc R U P A 2
C8A C -0.221(6) 0.738(7) 0.927(8) 0.020(5) Uani 0.142(3) 1 d DG U P A 2
H8CA H -0.336082 0.773464 0.948347 0.024 Uiso 0.142(3) 1 calc R U P A 2
C9A C -0.124(6) 0.804(6) 0.982(7) 0.018(5) Uani 0.142(3) 1 d DG U P A 2
H9CA H -0.172122 0.884342 1.040617 0.022 Uiso 0.142(3) 1 calc R U P A 2
C10 C 0.1610(9) 0.1825(8) 0.6531(11) 0.017(3) Uani 0.858(3) 1 d DG U P A 1
C11 C 0.0592(8) 0.0978(11) 0.6351(11) 0.017(3) Uani 0.858(3) 1 d DG U P A 1
H2BA H -0.049242 0.141178 0.626741 0.021 Uiso 0.858(3) 1 calc R U P A 1
C12 C 0.1159(10) -0.0504(10) 0.6291(11) 0.017(3) Uani 0.858(3) 1 d DG U P A 1
H3BA H 0.046302 -0.108363 0.616792 0.020 Uiso 0.858(3) 1 calc R U P A 1
C13 C 0.2745(10) -0.1139(8) 0.6413(11) 0.017(3) Uani 0.858(3) 1 d DG U P A 1
H4BA H 0.313336 -0.215235 0.637282 0.020 Uiso 0.858(3) 1 calc R U P A 1
C14 C 0.3764(8) -0.0292(7) 0.6594(7) 0.014(2) Uani 0.858(3) 1 d DG U P A 1
C15 C 0.3197(8) 0.1191(7) 0.6653(7) 0.016(2) Uani 0.858(3) 1 d DG U P A 1
N2 N 0.4215(10) 0.2038(8) 0.6834(10) 0.015(2) Uani 0.858(3) 1 d DG U P A 1
C16 C 0.5801(10) 0.1403(10) 0.6956(11) 0.017(3) Uani 0.858(3) 1 d DG U P A 1
H7BA H 0.649768 0.198251 0.707925 0.021 Uiso 0.858(3) 1 calc R U P A 1
C17 C 0.6369(8) -0.0079(11) 0.6897(11) 0.018(3) Uani 0.858(3) 1 d DG U P A 1
H8BA H 0.745317 -0.051290 0.697977 0.022 Uiso 0.858(3) 1 calc R U P A 1
C18 C 0.5350(9) -0.0927(8) 0.6716(11) 0.018(3) Uani 0.858(3) 1 d DG U P A 1
H9BA H 0.573835 -0.193965 0.667537 0.022 Uiso 0.858(3) 1 calc R U P A 1
C10A C 0.456(7) 0.171(5) 0.686(5) 0.016(5) Uani 0.142(3) 1 d DG U P A 2
C11A C 0.607(6) 0.083(7) 0.694(5) 0.017(5) Uani 0.142(3) 1 d DG U P A 2
H2DA H 0.691308 0.123242 0.706776 0.020 Uiso 0.142(3) 1 calc R U P A 2
C12A C 0.633(6) -0.065(7) 0.683(5) 0.018(5) Uani 0.142(3) 1 d DG U P A 2
H3DA H 0.736489 -0.125323 0.688545 0.022 Uiso 0.142(3) 1 calc R U P A 2
C13A C 0.509(6) -0.124(5) 0.664(5) 0.018(5) Uani 0.142(3) 1 d DG U P A 2
H4DA H 0.527722 -0.224929 0.656550 0.022 Uiso 0.142(3) 1 calc R U P A 2
C14A C 0.359(6) -0.036(4) 0.656(4) 0.015(4) Uani 0.142(3) 1 d DG U P A 2
C15A C 0.332(6) 0.112(4) 0.667(4) 0.015(4) Uani 0.142(3) 1 d DG U P A 2
N2A N 0.181(7) 0.201(5) 0.658(5) 0.016(5) Uani 0.142(3) 1 d DG U P A 2
C16A C 0.057(6) 0.141(7) 0.639(5) 0.016(5) Uani 0.142(3) 1 d DG U P A 2
H7DA H -0.046272 0.201923 0.633837 0.019 Uiso 0.142(3) 1 calc R U P A 2
C17A C 0.084(6) -0.006(8) 0.629(5) 0.016(5) Uani 0.142(3) 1 d DG U P A 2
H8DA H -0.001097 -0.046641 0.615605 0.019 Uiso 0.142(3) 1 calc R U P A 2
C18A C 0.235(7) -0.095(6) 0.637(5) 0.015(5) Uani 0.142(3) 1 d DG U P A 2
H9DA H 0.252848 -0.195606 0.629368 0.018 Uiso 0.142(3) 1 calc R U P A 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 C1 2.132(7) . ?
Hg1 C10 2.133(8) . ?
Hg1 Cu1 2.730(2) . ?
Cu1 N2 2.042(7) . ?
Cu1 N1 2.081(9) . ?
Cu1 I1 2.740(3) . ?
Cu1 I1 2.894(3) 2_666 ?
Hg1A C1A 2.06(5) . ?
Hg1A C10A 2.11(5) . ?
Hg1A Cu1A 2.729(9) . ?
Cu1A N1A 1.95(5) . ?
Cu1A N2A 1.98(5) . ?
Cu1A I1A 2.734(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2AA 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3AA 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4AA 0.9500 . ?
C5 C6 1.3900 . ?
C5 C9 1.3900 . ?
C6 N1 1.3900 . ?
N1 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7AA 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8AA 0.9500 . ?
C9 H9AA 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2CA 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3CA 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4CA 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C9A 1.3900 . ?
C6A N1A 1.3900 . ?
N1A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7CA 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8CA 0.9500 . ?
C9A H9CA 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H2BA 0.9500 . ?
C12 C13 1.3900 . ?
C12 H3BA 0.9500 . ?
C13 C14 1.3900 . ?
C13 H4BA 0.9500 . ?
C14 C15 1.3900 . ?
C14 C18 1.3900 . ?
C15 N2 1.3900 . ?
N2 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H7BA 0.9500 . ?
C17 C18 1.3900 . ?
C17 H8BA 0.9500 . ?
C18 H9BA 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H2DA 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H3DA 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H4DA 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.3900 . ?
C15A N2A 1.3900 . ?
N2A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H7DA 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H8DA 0.9500 . ?
C18A H9DA 0.9500 . ?

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
C1 Hg1 C10 164.9(4) . . ?
C1 Hg1 Cu1 87.0(3) . . ?
C10 Hg1 Cu1 86.9(2) . . ?
N2 Cu1 N1 124.2(5) . . ?
N2 Cu1 Hg1 81.5(2) . . ?
N1 Cu1 Hg1 80.8(3) . . ?
N2 Cu1 I1 113.9(3) . . ?
N1 Cu1 I1 113.3(3) . . ?
Hg1 Cu1 I1 78.20(7) . . ?
N2 Cu1 I1 103.1(2) . 2_666 ?
N1 Cu1 I1 103.1(3) . 2_666 ?
Hg1 Cu1 I1 170.29(12) . 2_666 ?
I1 Cu1 I1 92.10(9) . 2_666 ?
Cu1 I1 Cu1 87.90(9) . 2_666 ?
C1A Hg1A C10A 161(2) . . ?
C1A Hg1A Cu1A 80.7(18) . . ?
C10A Hg1A Cu1A 85.1(17) . . ?
N1A Cu1A N2A 146(3) . . ?
N1A Cu1A Hg1A 89.0(19) . . ?
N2A Cu1A Hg1A 85.3(18) . . ?
N1A Cu1A I1A 106(3) . . ?
N2A Cu1A I1A 106.3(17) . . ?
Hg1A Cu1A I1A 82.0(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Hg1 121.4(4) . . ?
C6 C1 Hg1 117.3(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2AA 120.0 . . ?
C3 C2 H2AA 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3AA 120.0 . . ?
C2 C3 H3AA 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4AA 120.0 . . ?
C5 C4 H4AA 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C9 120.0 . . ?
C4 C5 C9 120.0 . . ?
N1 C6 C5 120.0 . . ?
N1 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C6 N1 C7 120.0 . . ?
C6 N1 Cu1 126.4(4) . . ?
C7 N1 Cu1 112.1(4) . . ?
C8 C7 N1 120.0 . . ?
C8 C7 H7AA 120.0 . . ?
N1 C7 H7AA 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8AA 120.0 . . ?
C7 C8 H8AA 120.0 . . ?
C8 C9 C5 120.0 . . ?
C8 C9 H9AA 120.0 . . ?
C5 C9 H9AA 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A Hg1A 113(3) . . ?
C6A C1A Hg1A 125(3) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2CA 120.0 . . ?
C1A C2A H2CA 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3CA 120.0 . . ?
C4A C3A H3CA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4CA 120.0 . . ?
C5A C4A H4CA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
N1A C6A C5A 120.0 . . ?
N1A C6A C1A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C6A N1A C7A 120.0 . . ?
C6A N1A Cu1A 122(3) . . ?
C7A N1A Cu1A 118(3) . . ?
N1A C7A C8A 120.0 . . ?
N1A C7A H7CA 120.0 . . ?
C8A C7A H7CA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8CA 120.0 . . ?
C7A C8A H8CA 120.0 . . ?
C8A C9A C5A 120.0 . . ?
C8A C9A H9CA 120.0 . . ?
C5A C9A H9CA 120.0 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 Hg1 121.2(3) . . ?
C15 C10 Hg1 117.0(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H2BA 120.0 . . ?
C10 C11 H2BA 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H3BA 120.0 . . ?
C13 C12 H3BA 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H4BA 120.0 . . ?
C12 C13 H4BA 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C18 120.0 . . ?
C15 C14 C18 120.0 . . ?
N2 C15 C14 120.0 . . ?
N2 C15 C10 120.0 . . ?
C14 C15 C10 120.0 . . ?
C15 N2 C16 120.0 . . ?
C15 N2 Cu1 127.8(4) . . ?
C16 N2 Cu1 111.5(4) . . ?
N2 C16 C17 120.0 . . ?
N2 C16 H7BA 120.0 . . ?
C17 C16 H7BA 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H8BA 120.0 . . ?
C16 C17 H8BA 120.0 . . ?
C17 C18 C14 120.0 . . ?
C17 C18 H9BA 120.0 . . ?
C14 C18 H9BA 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A Hg1A 118(3) . . ?
C15A C10A Hg1A 121(3) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H2DA 120.0 . . ?
C10A C11A H2DA 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H3DA 120.0 . . ?
C11A C12A H3DA 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H4DA 120.0 . . ?
C14A C13A H4DA 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C18A 120.0 . . ?
C13A C14A C18A 120.0 . . ?
N2A C15A C14A 120.0 . . ?
N2A C15A C10A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C15A N2A C16A 120.0 . . ?
C15A N2A Cu1A 127(3) . . ?
C16A N2A Cu1A 113(3) . . ?
C17A C16A N2A 120.0 . . ?
C17A C16A H7DA 120.0 . . ?
N2A C16A H7DA 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H8DA 120.0 . . ?
C18A C17A H8DA 120.0 . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A H9DA 120.0 . . ?
C14A C18A H9DA 120.0 . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
Hg1 C1 C2 C3 166.6(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C4 C5 C6 N1 180.0 . . . . ?
C9 C5 C6 N1 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C9 C5 C6 C1 180.0 . . . . ?
C2 C1 C6 N1 180.0 . . . . ?
Hg1 C1 C6 N1 12.8(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Hg1 C1 C6 C5 -167.2(8) . . . . ?
C5 C6 N1 C7 0.0 . . . . ?
C1 C6 N1 C7 180.0 . . . . ?
C5 C6 N1 Cu1 -165.0(9) . . . . ?
C1 C6 N1 Cu1 15.0(9) . . . . ?
C6 N1 C7 C8 0.0 . . . . ?
Cu1 N1 C7 C8 167.0(8) . . . . ?
N1 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C5 0.0 . . . . ?
C6 C5 C9 C8 0.0 . . . . ?
C4 C5 C9 C8 180.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
Hg1A C1A C2A C3A -168(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C9A 180.0 . . . . ?
C4A C5A C6A N1A 180.0 . . . . ?
C9A C5A C6A N1A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C9A C5A C6A C1A 180.0 . . . . ?
C2A C1A C6A N1A 180.0 . . . . ?
Hg1A C1A C6A N1A -14(6) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
Hg1A C1A C6A C5A 166(6) . . . . ?
C5A C6A N1A C7A 0.0 . . . . ?
C1A C6A N1A C7A 180.0 . . . . ?
C5A C6A N1A Cu1A 176(5) . . . . ?
C1A C6A N1A Cu1A -4(5) . . . . ?
C6A N1A C7A C8A 0.0 . . . . ?
Cu1A N1A C7A C8A -176(5) . . . . ?
N1A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C5A 0.0 . . . . ?
C6A C5A C9A C8A 0.0 . . . . ?
C4A C5A C9A C8A 180.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
Hg1 C10 C11 C12 -164.3(6) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C18 180.0 . . . . ?
C13 C14 C15 N2 180.0 . . . . ?
C18 C14 C15 N2 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C18 C14 C15 C10 180.0 . . . . ?
C11 C10 C15 N2 180.0 . . . . ?
Hg1 C10 C15 N2 -15.0(6) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
Hg1 C10 C15 C14 165.0(6) . . . . ?
C14 C15 N2 C16 0.0 . . . . ?
C10 C15 N2 C16 180.0 . . . . ?
C14 C15 N2 Cu1 170.2(7) . . . . ?
C10 C15 N2 Cu1 -9.8(7) . . . . ?
C15 N2 C16 C17 0.0 . . . . ?
Cu1 N2 C16 C17 -171.7(6) . . . . ?
N2 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C14 0.0 . . . . ?
C13 C14 C18 C17 180.0 . . . . ?
C15 C14 C18 C17 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
Hg1A C10A C11A C12A 166(3) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C18A 180.0 . . . . ?
C13A C14A C15A N2A 180.0 . . . . ?
C18A C14A C15A N2A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C18A C14A C15A C10A 180.0 . . . . ?
C11A C10A C15A N2A 180.0 . . . . ?
Hg1A C10A C15A N2A 14(3) . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
Hg1A C10A C15A C14A -166(3) . . . . ?
C14A C15A N2A C16A 0.0 . . . . ?
C10A C15A N2A C16A 180.0 . . . . ?
C14A C15A N2A Cu1A 176(4) . . . . ?
C10A C15A N2A Cu1A -4(4) . . . . ?
C15A N2A C16A C17A 0.0 . . . . ?
Cu1A N2A C16A C17A -177(3) . . . . ?
N2A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C15A C14A C18A C17A 0.0 . . . . ?
C13A C14A C18A C17A 180.0 . . . . ?

_refine_diff_density_max         5.099
_refine_diff_density_min         -5.647
_refine_diff_density_rms         0.614

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1880064'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.42 Report
RESPONSE: This structure contains HG. An absorption correction was applied
but there were still residual peaks near the heaviest atom.
;
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B         93 %Fit  
RESPONSE: The structure could not be solved or refined in a higher symmetry
space goup. Also Platon indicated that the space group was correct. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C40 H36 Cl2 Cu2 Hg2 N4 O10 S2'
_chemical_name_common            'C40 H36 Cl2 Cu2 Hg2 N4 O10 S2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 Cu Hg N2 O S, Cl O4'
_chemical_formula_sum            'C20 H18 Cl Cu Hg N2 O5 S'
_chemical_formula_weight         698.00

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'
Cu Cu 0.3201 1.2651 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   13.9476(3)
_cell_length_b                   23.8594(4)
_cell_length_c                   25.8161(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.154(2)
_cell_angle_gamma                90
_cell_volume                     8481.7(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20503
_cell_measurement_theta_min      1.8010
_cell_measurement_theta_max      31.1910

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_F_000             5344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    8.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01870
_exptl_absorpt_correction_T_max  0.04356
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12464
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         31.198
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12464
_reflns_number_gt                9117
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0366P)²+9.8445P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12464
_refine_ls_number_parameters     603
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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 0.17235(2) 0.54564(2) 0.55131(2) 0.02908(5) Uani 1 1 d . . . . .
Cu1 Cu 0.18746(4) 0.43867(2) 0.58374(2) 0.02839(12) Uani 1 1 d . . . . .
S1S S 0.08665(9) 0.32171(5) 0.65082(5) 0.0407(3) Uani 1 1 d . . . . .
O1S O 0.1330(3) 0.36074(14) 0.61649(15) 0.0526(10) Uani 1 1 d . . . . .
C1S C 0.1781(4) 0.2726(2) 0.6747(3) 0.0577(16) Uani 1 1 d . . . . .
H1SA H 0.206942 0.257666 0.645367 0.087 Uiso 1 1 calc R U . . .
H1SB H 0.149482 0.241869 0.692296 0.087 Uiso 1 1 calc R U . . .
H1SC H 0.228441 0.291081 0.699727 0.087 Uiso 1 1 calc R U . . .
C2S C 0.0115(5) 0.2759(3) 0.6083(2) 0.0676(19) Uani 1 1 d . . . . .
H2SA H -0.042483 0.297080 0.588567 0.101 Uiso 1 1 calc R U . . .
H2SB H -0.014222 0.246661 0.628998 0.101 Uiso 1 1 calc R U . . .
H2SC H 0.049549 0.258478 0.583819 0.101 Uiso 1 1 calc R U . . .
N1 N 0.1369(3) 0.41910(15) 0.51109(14) 0.0309(8) Uani 1 1 d . . . . .
N2 N 0.2594(2) 0.46843(15) 0.64854(14) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.1048(3) 0.51495(18) 0.47929(17) 0.0288(9) Uani 1 1 d . . . . .
C2 C 0.0644(3) 0.54919(19) 0.43911(18) 0.0331(10) Uani 1 1 d . . . . .
H2 H 0.068131 0.588609 0.444196 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0179(3) 0.5285(2) 0.39079(18) 0.0361(10) Uani 1 1 d . . . . .
H3 H -0.010972 0.553665 0.364302 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0141(3) 0.4724(2) 0.38192(17) 0.0344(10) Uani 1 1 d . . . . .
H4 H -0.016940 0.458456 0.349014 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0566(3) 0.4340(2) 0.42168(18) 0.0335(10) Uani 1 1 d . . . . .
C6 C 0.1000(3) 0.45583(18) 0.47106(18) 0.0291(9) Uani 1 1 d . . . . .
C7 C 0.1344(4) 0.36456(19) 0.5010(2) 0.0403(11) Uani 1 1 d . . . . .
H7 H 0.159502 0.339636 0.528566 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0963(4) 0.3414(2) 0.4514(2) 0.0459(13) Uani 1 1 d . . . . .
H8 H 0.099382 0.302206 0.445510 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0551(4) 0.3765(2) 0.4123(2) 0.0417(11) Uani 1 1 d . . . . .
H9 H 0.025915 0.361953 0.379271 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2433(3) 0.56787(18) 0.62482(17) 0.0293(9) Uani 1 1 d . . . . .
C11 C 0.2654(3) 0.6222(2) 0.6393(2) 0.0399(11) Uani 1 1 d . . . . .
H11 H 0.240997 0.651556 0.616043 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3231(4) 0.6362(2) 0.6875(2) 0.0434(12) Uani 1 1 d . . . . .
H12 H 0.338157 0.674336 0.695657 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3572(3) 0.5958(2) 0.7221(2) 0.0406(11) Uani 1 1 d . . . . .
H13 H 0.395398 0.605516 0.754679 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3359(3) 0.5385(2) 0.70992(19) 0.0367(11) Uani 1 1 d . . . . .
C15 C 0.2783(3) 0.52424(18) 0.66146(17) 0.0289(9) Uani 1 1 d . . . . .
C16 C 0.2956(3) 0.4294(2) 0.68292(18) 0.0344(10) Uani 1 1 d . . . . .
H16 H 0.282424 0.391323 0.673799 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3520(4) 0.4409(2) 0.73197(19) 0.0397(11) Uani 1 1 d . . . . .
H17 H 0.376274 0.411383 0.755105 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3710(3) 0.4954(2) 0.74534(18) 0.0385(11) Uani 1 1 d . . . . .
H18 H 0.407802 0.504485 0.778485 0.046 Uiso 1 1 calc R U . . .
Hg1A Hg 0.82543(2) 0.55212(2) 0.94803(2) 0.03007(5) Uani 1 1 d . . . . .
Cu1A Cu 0.80454(4) 0.44673(2) 0.91225(2) 0.02831(12) Uani 1 1 d . . . . .
S2S S 0.89013(10) 0.32270(5) 0.84326(5) 0.0406(3) Uani 1 1 d . . . . .
O2S O 0.8522(3) 0.36782(14) 0.87559(15) 0.0549(10) Uani 1 1 d . . . . .
C3S C 0.9608(5) 0.2764(3) 0.8885(2) 0.0670(19) Uani 1 1 d . . . . .
H3SA H 0.921361 0.262889 0.914139 0.101 Uiso 1 1 calc R U . . .
H3SB H 1.017681 0.296401 0.906798 0.101 Uiso 1 1 calc R U . . .
H3SC H 0.982294 0.244421 0.869426 0.101 Uiso 1 1 calc R U . . .
C4S C 0.7896(4) 0.2771(2) 0.8233(3) 0.0589(16) Uani 1 1 d . . . . .
H4SD H 0.738399 0.297496 0.800505 0.088 Uiso 1 1 calc R U . . .
H4SE H 0.764329 0.263497 0.854348 0.088 Uiso 1 1 calc R U . . .
H4SF H 0.810818 0.245112 0.804130 0.088 Uiso 1 1 calc R U . . .
N1A N 0.7318(2) 0.47953(15) 0.84874(14) 0.0294(8) Uani 1 1 d . . . . .
N2A N 0.8581(2) 0.42380(15) 0.98365(14) 0.0305(8) Uani 1 1 d . . . . .
C1A C 0.7515(3) 0.57785(18) 0.87560(18) 0.0310(9) Uani 1 1 d . . . . .
C2A C 0.7308(4) 0.6328(2) 0.8640(2) 0.0415(11) Uani 1 1 d . . . . .
H2A H 0.758554 0.660951 0.887797 0.050 Uiso 1 1 calc R U . . .
C3A C 0.6687(4) 0.6492(2) 0.8171(2) 0.0446(12) Uani 1 1 d . . . . .
H3A H 0.654179 0.687673 0.810419 0.054 Uiso 1 1 calc R U . . .
C4A C 0.6306(3) 0.6098(2) 0.7823(2) 0.0406(11) Uani 1 1 d . . . . .
H4A H 0.589253 0.620865 0.751112 0.049 Uiso 1 1 calc R U . . .
C5A C 0.6513(3) 0.55261(19) 0.79152(19) 0.0343(10) Uani 1 1 d . . . . .
C6A C 0.7123(3) 0.53590(18) 0.83821(18) 0.0285(9) Uani 1 1 d . . . . .
C7A C 0.6917(3) 0.4420(2) 0.81358(19) 0.0339(10) Uani 1 1 d . . . . .
H7A H 0.704721 0.403532 0.820949 0.041 Uiso 1 1 calc R U . . .
C8A C 0.6316(3) 0.4556(2) 0.7666(2) 0.0389(11) Uani 1 1 d . . . . .
H8A H 0.604623 0.427016 0.743021 0.047 Uiso 1 1 calc R U . . .
C9A C 0.6128(3) 0.5104(2) 0.75531(18) 0.0368(10) Uani 1 1 d . . . . .
H9A H 0.573829 0.520608 0.723103 0.044 Uiso 1 1 calc R U . . .
C10A C 0.8930(3) 0.51837(19) 1.01845(17) 0.0309(9) Uani 1 1 d . . . . .
C11A C 0.9368(3) 0.5506(2) 1.05964(19) 0.0348(10) Uani 1 1 d . . . . .
H11A H 0.935737 0.590221 1.055910 0.042 Uiso 1 1 calc R U . . .
C12A C 0.9835(3) 0.5271(2) 1.10735(18) 0.0371(11) Uani 1 1 d . . . . .
H12A H 1.013448 0.550915 1.134719 0.045 Uiso 1 1 calc R U . . .
C13A C 0.9855(3) 0.4711(2) 1.11417(18) 0.0360(10) Uani 1 1 d . . . . .
H13A H 1.016807 0.455637 1.146392 0.043 Uiso 1 1 calc R U . . .
C14A C 0.9409(3) 0.4346(2) 1.07326(18) 0.0346(10) Uani 1 1 d . . . . .
C15A C 0.8968(3) 0.45896(19) 1.02500(18) 0.0305(9) Uani 1 1 d . . . . .
C16A C 0.8594(3) 0.36909(19) 0.9917(2) 0.0384(11) Uani 1 1 d . . . . .
H16A H 0.831734 0.345534 0.963560 0.046 Uiso 1 1 calc R U . . .
C17A C 0.8990(4) 0.3439(2) 1.0391(2) 0.0464(13) Uani 1 1 d . . . . .
H17A H 0.896762 0.304360 1.042860 0.056 Uiso 1 1 calc R U . . .
C18A C 0.9408(4) 0.3764(2) 1.0797(2) 0.0432(12) Uani 1 1 d . . . . .
H18A H 0.969444 0.359798 1.111968 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.250000 0.69905(7) 0.500000 0.0503(5) Uani 1 2 d DS T P . .
Cl2 Cl 0.750000 0.70365(7) 1.000000 0.0539(5) Uani 1 2 d DS T P . .
Cl3 Cl 0.50497(8) 0.30217(5) 0.74647(4) 0.0380(3) Uani 1 1 d D . . . .
O1 O 0.2670(14) 0.7342(10) 0.5459(8) 0.049(3) Uani 0.56(3) 1 d D U P A 1
O2 O 0.1517(12) 0.6762(10) 0.4981(6) 0.100(5) Uani 0.56(3) 1 d D U P A 1
O1A O 0.238(2) 0.7297(13) 0.5452(11) 0.060(5) Uani 0.44(3) 1 d D U P A 2
O2A O 0.1941(19) 0.6508(7) 0.4914(6) 0.078(6) Uani 0.44(3) 1 d D U P A 2
O5 O 0.8529(10) 0.6864(10) 1.0121(6) 0.114(5) Uani 0.49(2) 1 d D U P B 1
O6 O 0.7249(17) 0.7333(9) 1.0433(10) 0.071(5) Uani 0.49(2) 1 d D U P B 1
O5A O 0.8026(14) 0.6548(5) 1.0089(4) 0.084(5) Uani 0.51(2) 1 d D U P B 2
O6A O 0.7583(16) 0.7394(8) 1.0449(9) 0.064(4) Uani 0.51(2) 1 d D U P B 2
O9 O 0.4120(3) 0.30273(18) 0.71478(19) 0.0790(14) Uani 1 1 d D . . . .
O10 O 0.5719(3) 0.32812(17) 0.71688(17) 0.0670(12) Uani 1 1 d D . . . .
O11 O 0.5015(4) 0.33252(17) 0.79307(15) 0.0709(13) Uani 1 1 d D . . . .
O12 O 0.5323(3) 0.24541(16) 0.75779(16) 0.0693(12) Uani 1 1 d 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 C10 2.065(4) . ?
Hg1 C1 2.080(4) . ?
Hg1 Cu1 2.6837(5) . ?
Cu1 N2 1.943(4) . ?
Cu1 N1 1.952(4) . ?
Cu1 O1S 2.226(3) . ?
S1S O1S 1.501(4) . ?
S1S C1S 1.769(5) . ?
S1S C2S 1.770(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N1 C7 1.326(5) . ?
N1 C6 1.390(5) . ?
N2 C16 1.329(5) . ?
N2 C15 1.388(5) . ?
C1 C2 1.369(6) . ?
C1 C6 1.426(6) . ?
C2 C3 1.401(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(6) . ?
C4 H4 0.9500 . ?
C5 C9 1.392(7) . ?
C5 C6 1.421(6) . ?
C7 C8 1.418(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.371(6) . ?
C10 C15 1.439(6) . ?
C11 C12 1.410(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.349(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(6) . ?
C13 H13 0.9500 . ?
C14 C18 1.411(7) . ?
C14 C15 1.417(6) . ?
C16 C17 1.408(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Hg1A C10A 2.073(4) . ?
Hg1A C1A 2.079(4) . ?
Hg1A Cu1A 2.6786(5) . ?
Cu1A N1A 1.950(4) . ?
Cu1A N2A 1.954(4) . ?
Cu1A O2S 2.254(3) . ?
S2S O2S 1.509(4) . ?
S2S C4S 1.786(5) . ?
S2S C3S 1.787(5) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SD 0.9800 . ?
C4S H4SE 0.9800 . ?
C4S H4SF 0.9800 . ?
N1A C7A 1.333(6) . ?
N1A C6A 1.390(5) . ?
N2A C16A 1.321(6) . ?
N2A C15A 1.397(6) . ?
C1A C2A 1.366(6) . ?
C1A C6A 1.437(6) . ?
C2A C3A 1.426(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.349(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.408(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.417(6) . ?
C5A C9A 1.420(6) . ?
C7A C8A 1.398(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.357(7) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.374(6) . ?
C10A C15A 1.428(6) . ?
C11A C12A 1.414(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.349(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.432(6) . ?
C13A H13A 0.9500 . ?
C14A C18A 1.400(7) . ?
C14A C15A 1.423(6) . ?
C16A C17A 1.396(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.359(7) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Cl1 O2A 1.388(10) 2_556 ?
Cl1 O2A 1.388(10) . ?
Cl1 O1A 1.408(15) 2_556 ?
Cl1 O1A 1.408(15) . ?
Cl1 O1 1.441(11) 2_556 ?
Cl1 O1 1.441(11) . ?
Cl1 O2 1.470(11) . ?
Cl1 O2 1.470(11) 2_556 ?
Cl2 O5A 1.377(8) . ?
Cl2 O5A 1.377(8) 2_657 ?
Cl2 O6 1.412(14) 2_657 ?
Cl2 O6 1.412(14) . ?
Cl2 O6A 1.429(13) 2_657 ?
Cl2 O6A 1.429(13) . ?
Cl2 O5 1.479(12) . ?
Cl2 O5 1.479(12) 2_657 ?
Cl3 O11 1.411(4) . ?
Cl3 O9 1.418(4) . ?
Cl3 O12 1.425(4) . ?
Cl3 O10 1.437(4) . ?
O2A O2A 1.55(5) 2_556 ?
O5A O5A 1.47(4) 2_657 ?

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
C10 Hg1 C1 174.23(17) . . ?
C10 Hg1 Cu1 87.44(12) . . ?
C1 Hg1 Cu1 86.90(12) . . ?
N2 Cu1 N1 166.53(16) . . ?
N2 Cu1 O1S 97.99(15) . . ?
N1 Cu1 O1S 94.15(15) . . ?
N2 Cu1 Hg1 85.71(11) . . ?
N1 Cu1 Hg1 85.95(11) . . ?
O1S Cu1 Hg1 153.96(10) . . ?
O1S S1S C1S 105.2(3) . . ?
O1S S1S C2S 106.6(3) . . ?
C1S S1S C2S 97.5(3) . . ?
S1S O1S Cu1 161.4(3) . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C7 N1 C6 118.5(4) . . ?
C7 N1 Cu1 114.6(3) . . ?
C6 N1 Cu1 126.7(3) . . ?
C16 N2 C15 118.3(4) . . ?
C16 N2 Cu1 114.1(3) . . ?
C15 N2 Cu1 127.6(3) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 Hg1 122.7(3) . . ?
C6 C1 Hg1 119.0(3) . . ?
C1 C2 C3 122.7(4) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C9 C5 C6 120.7(4) . . ?
C9 C5 C4 120.8(4) . . ?
C6 C5 C4 118.5(4) . . ?
N1 C6 C5 119.4(4) . . ?
N1 C6 C1 120.7(4) . . ?
C5 C6 C1 120.0(4) . . ?
N1 C7 C8 123.6(4) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C5 118.8(5) . . ?
C8 C9 H9 120.6 . . ?
C5 C9 H9 120.6 . . ?
C11 C10 C15 117.8(4) . . ?
C11 C10 Hg1 123.2(3) . . ?
C15 C10 Hg1 118.8(3) . . ?
C10 C11 C12 122.5(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C18 C14 C15 119.1(4) . . ?
C18 C14 C13 121.2(4) . . ?
C15 C14 C13 119.7(5) . . ?
N2 C15 C14 120.2(4) . . ?
N2 C15 C10 120.3(4) . . ?
C14 C15 C10 119.5(4) . . ?
N2 C16 C17 124.3(5) . . ?
N2 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C14 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C14 C18 H18 120.0 . . ?
C10A Hg1A C1A 174.12(17) . . ?
C10A Hg1A Cu1A 86.97(13) . . ?
C1A Hg1A Cu1A 87.47(12) . . ?
N1A Cu1A N2A 167.33(15) . . ?
N1A Cu1A O2S 97.52(14) . . ?
N2A Cu1A O2S 93.90(14) . . ?
N1A Cu1A Hg1A 85.80(11) . . ?
N2A Cu1A Hg1A 86.17(11) . . ?
O2S Cu1A Hg1A 154.91(11) . . ?
O2S S2S C4S 105.4(3) . . ?
O2S S2S C3S 106.6(3) . . ?
C4S S2S C3S 97.9(3) . . ?
S2S O2S Cu1A 168.8(3) . . ?
S2S C3S H3SA 109.5 . . ?
S2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S2S C4S H4SD 109.5 . . ?
S2S C4S H4SE 109.5 . . ?
H4SD C4S H4SE 109.5 . . ?
S2S C4S H4SF 109.5 . . ?
H4SD C4S H4SF 109.5 . . ?
H4SE C4S H4SF 109.5 . . ?
C7A N1A C6A 117.9(4) . . ?
C7A N1A Cu1A 114.2(3) . . ?
C6A N1A Cu1A 127.8(3) . . ?
C16A N2A C15A 118.7(4) . . ?
C16A N2A Cu1A 114.7(3) . . ?
C15A N2A Cu1A 126.6(3) . . ?
C2A C1A C6A 118.4(4) . . ?
C2A C1A Hg1A 122.6(4) . . ?
C6A C1A Hg1A 118.7(3) . . ?
C1A C2A C3A 121.9(5) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C4A C3A C2A 119.7(5) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 120.9(4) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C6A 119.7(4) . . ?
C4A C5A C9A 122.0(4) . . ?
C6A C5A C9A 118.2(4) . . ?
N1A C6A C5A 120.7(4) . . ?
N1A C6A C1A 120.0(4) . . ?
C5A C6A C1A 119.2(4) . . ?
N1A C7A C8A 124.4(4) . . ?
N1A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C9A C8A C7A 118.5(4) . . ?
C9A C8A H8A 120.8 . . ?
C7A C8A H8A 120.8 . . ?
C8A C9A C5A 120.2(4) . . ?
C8A C9A H9A 119.9 . . ?
C5A C9A H9A 119.9 . . ?
C11A C10A C15A 117.4(4) . . ?
C11A C10A Hg1A 123.0(3) . . ?
C15A C10A Hg1A 119.5(3) . . ?
C10A C11A C12A 122.6(4) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C13A C12A C11A 120.3(4) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C14A 120.6(4) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C18A C14A C15A 120.1(4) . . ?
C18A C14A C13A 121.6(4) . . ?
C15A C14A C13A 118.3(4) . . ?
N2A C15A C14A 119.0(4) . . ?
N2A C15A C10A 120.2(4) . . ?
C14A C15A C10A 120.8(4) . . ?
N2A C16A C17A 123.8(5) . . ?
N2A C16A H16A 118.1 . . ?
C17A C16A H16A 118.1 . . ?
C18A C17A C16A 119.6(5) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C17A C18A C14A 118.8(5) . . ?
C17A C18A H18A 120.6 . . ?
C14A C18A H18A 120.6 . . ?
O2A Cl1 O2A 68(2) 2_556 . ?
O2A Cl1 O1A 115.8(18) 2_556 . ?
O2A Cl1 O1A 115.3(10) . . ?
O1A Cl1 O1A 117(3) 2_556 . ?
O1 Cl1 O1 109(2) 2_556 . ?
O1 Cl1 O2 99.1(13) 2_556 . ?
O1 Cl1 O2 105.9(8) . . ?
O1 Cl1 O2 105.9(8) 2_556 2_556 ?
O1 Cl1 O2 99.1(13) . 2_556 ?
O2 Cl1 O2 136(2) . 2_556 ?
O6 Cl2 O6 120(2) 2_657 . ?
O5A Cl2 O6A 127.8(11) . 2_657 ?
O5A Cl2 O6A 113.4(12) 2_657 2_657 ?
O6 Cl2 O6A 19.6(13) 2_657 2_657 ?
O6 Cl2 O6A 110.2(7) . 2_657 ?
O5A Cl2 O6A 113.4(11) . . ?
O5A Cl2 O6A 127.8(11) 2_657 . ?
O6A Cl2 O6A 107(2) 2_657 . ?
O6 Cl2 O5 87.3(12) 2_657 . ?
O6 Cl2 O5 109.1(11) . . ?
O6 Cl2 O5 109.1(11) 2_657 2_657 ?
O6 Cl2 O5 87.3(12) . 2_657 ?
O5 Cl2 O5 148(2) . 2_657 ?
O11 Cl3 O9 109.6(3) . . ?
O11 Cl3 O12 110.9(2) . . ?
O9 Cl3 O12 108.5(3) . . ?
O11 Cl3 O10 110.2(3) . . ?
O9 Cl3 O10 107.5(3) . . ?
O12 Cl3 O10 110.1(3) . . ?
Cl1 O2A O2A 56.0(12) . 2_556 ?
Cl2 O5A O5A 57.8(9) . 2_657 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1S S1S O1S Cu1 -122.8(7) . . . . ?
C2S S1S O1S Cu1 134.4(7) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
Hg1 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C4 -2.0(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C9 -178.3(5) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C7 N1 C6 C5 3.1(6) . . . . ?
Cu1 N1 C6 C5 -173.3(3) . . . . ?
C7 N1 C6 C1 -177.3(4) . . . . ?
Cu1 N1 C6 C1 6.2(6) . . . . ?
C9 C5 C6 N1 -3.2(7) . . . . ?
C4 C5 C6 N1 176.6(4) . . . . ?
C9 C5 C6 C1 177.2(4) . . . . ?
C4 C5 C6 C1 -3.0(6) . . . . ?
C2 C1 C6 N1 -177.9(4) . . . . ?
Hg1 C1 C6 N1 2.2(6) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
Hg1 C1 C6 C5 -178.3(3) . . . . ?
C6 N1 C7 C8 0.2(7) . . . . ?
Cu1 N1 C7 C8 177.1(4) . . . . ?
N1 C7 C8 C9 -3.6(8) . . . . ?
C7 C8 C9 C5 3.3(8) . . . . ?
C6 C5 C9 C8 -0.1(7) . . . . ?
C4 C5 C9 C8 -179.9(5) . . . . ?
C15 C10 C11 C12 2.1(7) . . . . ?
Hg1 C10 C11 C12 -172.8(4) . . . . ?
C10 C11 C12 C13 -1.6(8) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C18 179.7(5) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C16 N2 C15 C14 0.9(6) . . . . ?
Cu1 N2 C15 C14 -177.3(3) . . . . ?
C16 N2 C15 C10 178.0(4) . . . . ?
Cu1 N2 C15 C10 -0.1(6) . . . . ?
C18 C14 C15 N2 -2.0(7) . . . . ?
C13 C14 C15 N2 178.1(4) . . . . ?
C18 C14 C15 C10 -179.2(4) . . . . ?
C13 C14 C15 C10 0.9(7) . . . . ?
C11 C10 C15 N2 -178.9(4) . . . . ?
Hg1 C10 C15 N2 -3.8(5) . . . . ?
C11 C10 C15 C14 -1.7(6) . . . . ?
Hg1 C10 C15 C14 173.4(3) . . . . ?
C15 N2 C16 C17 0.1(7) . . . . ?
Cu1 N2 C16 C17 178.5(4) . . . . ?
N2 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C14 -1.3(7) . . . . ?
C15 C14 C18 C17 2.2(7) . . . . ?
C13 C14 C18 C17 -177.9(5) . . . . ?
C4S S2S O2S Cu1A -121.9(12) . . . . ?
C3S S2S O2S Cu1A 134.7(12) . . . . ?
C6A C1A C2A C3A 2.5(7) . . . . ?
Hg1A C1A C2A C3A -171.1(4) . . . . ?
C1A C2A C3A C4A -1.6(8) . . . . ?
C2A C3A C4A C5A 0.0(8) . . . . ?
C3A C4A C5A C6A 0.6(7) . . . . ?
C3A C4A C5A C9A -179.4(5) . . . . ?
C7A N1A C6A C5A 0.2(6) . . . . ?
Cu1A N1A C6A C5A -174.8(3) . . . . ?
C7A N1A C6A C1A 178.2(4) . . . . ?
Cu1A N1A C6A C1A 3.2(6) . . . . ?
C4A C5A C6A N1A 178.4(4) . . . . ?
C9A C5A C6A N1A -1.6(7) . . . . ?
C4A C5A C6A C1A 0.4(7) . . . . ?
C9A C5A C6A C1A -179.6(4) . . . . ?
C2A C1A C6A N1A -180.0(4) . . . . ?
Hg1A C1A C6A N1A -6.1(5) . . . . ?
C2A C1A C6A C5A -1.9(7) . . . . ?
Hg1A C1A C6A C5A 172.0(3) . . . . ?
C6A N1A C7A C8A 0.4(7) . . . . ?
Cu1A N1A C7A C8A 176.1(4) . . . . ?
N1A C7A C8A C9A 0.4(8) . . . . ?
C7A C8A C9A C5A -1.9(7) . . . . ?
C4A C5A C9A C8A -177.6(5) . . . . ?
C6A C5A C9A C8A 2.4(7) . . . . ?
C15A C10A C11A C12A -0.6(7) . . . . ?
Hg1A C10A C11A C12A -179.5(3) . . . . ?
C10A C11A C12A C13A -0.7(7) . . . . ?
C11A C12A C13A C14A 0.2(7) . . . . ?
C12A C13A C14A C18A -179.0(5) . . . . ?
C12A C13A C14A C15A 1.6(7) . . . . ?
C16A N2A C15A C14A 3.5(6) . . . . ?
Cu1A N2A C15A C14A -174.2(3) . . . . ?
C16A N2A C15A C10A -177.4(4) . . . . ?
Cu1A N2A C15A C10A 4.9(6) . . . . ?
C18A C14A C15A N2A -3.3(7) . . . . ?
C13A C14A C15A N2A 176.2(4) . . . . ?
C18A C14A C15A C10A 177.6(4) . . . . ?
C13A C14A C15A C10A -2.9(6) . . . . ?
C11A C10A C15A N2A -176.6(4) . . . . ?
Hg1A C10A C15A N2A 2.2(6) . . . . ?
C11A C10A C15A C14A 2.4(6) . . . . ?
Hg1A C10A C15A C14A -178.7(3) . . . . ?
C15A N2A C16A C17A -1.3(7) . . . . ?
Cu1A N2A C16A C17A 176.7(4) . . . . ?
N2A C16A C17A C18A -1.3(8) . . . . ?
C16A C17A C18A C14A 1.5(8) . . . . ?
C15A C14A C18A C17A 0.8(7) . . . . ?
C13A C14A C18A C17A -178.7(5) . . . . ?
O1A Cl1 O2A O2A 108.5(13) 2_556 . . 2_556 ?
O1A Cl1 O2A O2A -109(2) . . . 2_556 ?
O6A Cl2 O5A O5A -100.6(19) 2_657 . . 2_657 ?
O6A Cl2 O5A O5A 122.2(10) . . . 2_657 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1S H1SC O9 0.98 2.54 3.341(7) 138.5 . yes
C2S H2SA O2 0.98 2.58 3.471(18) 151.4 5_566 yes
C7 H7 O1S 0.95 2.41 2.985(7) 118.7 . yes
C8 H8 O6A 0.95 2.47 3.160(18) 129.7 4_546 yes
C16 H16 O1S 0.95 2.47 3.087(6) 122.9 . yes
C17 H17 O11 0.95 2.65 3.532(6) 155.1 . yes
C4S H4SF O10 0.98 2.51 3.427(7) 155.5 7_656 yes
C7A H7A O2S 0.95 2.45 3.094(6) 124.6 . yes
C8A H8A O10 0.95 2.48 3.354(6) 153.5 . yes
C16A H16A O2S 0.95 2.39 2.983(6) 119.9 . yes
C17A H17A O1 0.95 2.48 3.222(19) 135.4 3_545 yes

_refine_diff_density_max         3.398
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.181


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1880067'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_shelx               
;
PROBLEM: Short Inter H...H Contact  H11E     ..H2CA     .       1.96 Ang.  
RESPONSE: The atom H2CA is part of a disordered cation.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C42 H38 Ag2 Cl Hg2 N6 O6, Cl O4
;
_chemical_formula_sum            'C42 H38 Ag2 Cl2 Hg2 N6 O10'
_chemical_formula_weight         1474.60

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   24.8547(4)
_cell_length_b                   7.30010(10)
_cell_length_c                   23.4383(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4252.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48081
_cell_measurement_theta_min      2.3760
_cell_measurement_theta_max      31.1250

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    8.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01989
_exptl_absorpt_correction_T_max  0.04500
_exptl_absorpt_process_details   
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Dual Source CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106839
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         31.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13110
_reflns_number_gt                11305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.926
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0256P)²+8.7988P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.375(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13110
_refine_ls_number_parameters     966
_refine_ls_number_restraints     2027
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.983
_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
Hg1 Hg 0.66720(3) 0.63753(9) 0.45532(3) 0.02469(14) Uani 0.7114(17) 1 d . . P A
1
Ag1 Ag 0.64672(5) 0.6479(2) 0.57394(7) 0.0346(3) Uani 0.7114(17) 1 d . . P A 1
C1A C 0.7408(3) 0.5064(15) 0.4699(4) 0.0270(15) Uani 0.7114(17) 1 d G U P A 1
C2A C 0.7688(3) 0.4358(15) 0.4235(4) 0.0290(17) Uani 0.7114(17) 1 d G U P A 1
H2AA H 0.754744 0.449759 0.386005 0.035 Uiso 0.7114(17) 1 calc R U P A 1
C3A C 0.8172(3) 0.3447(13) 0.4318(4) 0.0294(17) Uani 0.7114(17) 1 d G U P A 1
H3AA H 0.836343 0.296399 0.400084 0.035 Uiso 0.7114(17) 1 calc R U P A 1
C4A C 0.8378(3) 0.3242(12) 0.4866(4) 0.0280(16) Uani 0.7114(17) 1 d G U P A 1
H4AA H 0.870909 0.261897 0.492324 0.034 Uiso 0.7114(17) 1 calc R U P A 1
C5A C 0.8098(2) 0.3948(11) 0.5330(4) 0.0281(14) Uani 0.7114(17) 1 d G U P A 1
C6A C 0.7614(2) 0.4859(12) 0.5247(4) 0.0278(12) Uani 0.7114(17) 1 d G U P A 1
N1A N 0.7334(3) 0.5565(16) 0.5711(4) 0.0295(13) Uani 0.7114(17) 1 d G U P A 1
C7A C 0.7540(3) 0.5360(18) 0.6259(4) 0.0308(17) Uani 0.7114(17) 1 d G U P A 1
H7AA H 0.734867 0.584230 0.657628 0.037 Uiso 0.7114(17) 1 calc R U P A 1
C8A C 0.8024(3) 0.4449(17) 0.6343(4) 0.0330(18) Uani 0.7114(17) 1 d G U P A 1
H8AA H 0.816466 0.430872 0.671709 0.040 Uiso 0.7114(17) 1 calc R U P A 1
C9A C 0.8304(3) 0.3743(15) 0.5878(4) 0.0322(16) Uani 0.7114(17) 1 d G U P A 1
H9AA H 0.863501 0.312011 0.593549 0.039 Uiso 0.7114(17) 1 calc R U P A 1
C10A C 0.5909(3) 0.7567(10) 0.4386(3) 0.0327(15) Uani 0.7114(17) 1 d G U P A 1
C11A C 0.5752(4) 0.7796(10) 0.3821(3) 0.0369(17) Uani 0.7114(17) 1 d G U P A 1
H11A H 0.597381 0.735486 0.352147 0.044 Uiso 0.7114(17) 1 calc R U P A 1
C12A C 0.5270(4) 0.8672(9) 0.3696(3) 0.0404(18) Uani 0.7114(17) 1 d G U P A 1
H12D H 0.516198 0.882893 0.330983 0.048 Uiso 0.7114(17) 1 calc R U P A 1
C13A C 0.4945(3) 0.9318(9) 0.4135(3) 0.0375(17) Uani 0.7114(17) 1 d G U P A 1
H13D H 0.461517 0.991655 0.404858 0.045 Uiso 0.7114(17) 1 calc R U P A 1
C14A C 0.5102(3) 0.9089(7) 0.4699(3) 0.0348(14) Uani 0.7114(17) 1 d G U P A 1
C15A C 0.5584(3) 0.8213(7) 0.4825(3) 0.0322(13) Uani 0.7114(17) 1 d G U P A 1
N2A N 0.5742(3) 0.7983(9) 0.5389(3) 0.0318(14) Uani 0.7114(17) 1 d G U P A 1
C16A C 0.5417(4) 0.8629(9) 0.5828(3) 0.0358(17) Uani 0.7114(17) 1 d G U P A 1
H16A H 0.552471 0.847249 0.621400 0.043 Uiso 0.7114(17) 1 calc R U P A 1
C17A C 0.4935(4) 0.9505(10) 0.5702(3) 0.0387(18) Uani 0.7114(17) 1 d G U P A 1
H17A H 0.471287 0.994657 0.600239 0.046 Uiso 0.7114(17) 1 calc R U P A 1
C18A C 0.4777(3) 0.9735(10) 0.5138(3) 0.0370(17) Uani 0.7114(17) 1 d G U P A 1
H18A H 0.444781 1.033306 0.505200 0.044 Uiso 0.7114(17) 1 calc R U P A 1
Hg2 Hg 0.53202(2) 0.37880(7) 0.54568(3) 0.02528(13) Uani 0.7114(17) 1 d . . P A
1
Ag2 Ag 0.56832(5) 0.32643(19) 0.43300(8) 0.0411(3) Uani 0.7114(17) 1 d . . P A
1
C1B C 0.4595(3) 0.4898(13) 0.5170(3) 0.0296(14) Uani 0.7114(17) 1 d G U P A 1
C2B C 0.4226(4) 0.5559(14) 0.5565(2) 0.0317(15) Uani 0.7114(17) 1 d G U P A 1
H2BA H 0.429873 0.546001 0.596147 0.038 Uiso 0.7114(17) 1 calc R U P A 1
C3B C 0.3751(3) 0.6366(11) 0.5379(2) 0.0340(16) Uani 0.7114(17) 1 d G U P A 1
H3BA H 0.349830 0.681756 0.564923 0.041 Uiso 0.7114(17) 1 calc R U P A 1
C4B C 0.3644(2) 0.6511(9) 0.4799(2) 0.0330(16) Uani 0.7114(17) 1 d G U P A 1
H4BA H 0.331936 0.706188 0.467202 0.040 Uiso 0.7114(17) 1 calc R U P A 1
C5B C 0.4013(2) 0.5849(7) 0.4404(2) 0.0341(15) Uani 0.7114(17) 1 d G U P A 1
C6B C 0.4489(2) 0.5043(8) 0.4589(2) 0.0317(14) Uani 0.7114(17) 1 d G U P A 1
N1B N 0.4858(2) 0.4382(11) 0.4194(3) 0.0360(15) Uani 0.7114(17) 1 d G U P A 1
C7B C 0.4752(3) 0.4527(10) 0.3614(3) 0.0405(17) Uani 0.7114(17) 1 d G U P A 1
H7BA H 0.500417 0.407492 0.334383 0.049 Uiso 0.7114(17) 1 calc R U P A 1
C8B C 0.4276(3) 0.5333(10) 0.3428(2) 0.0420(17) Uani 0.7114(17) 1 d G U P A 1
H8BA H 0.420375 0.543245 0.303157 0.050 Uiso 0.7114(17) 1 calc R U P A 1
C9B C 0.3907(2) 0.5995(10) 0.3823(2) 0.0394(17) Uani 0.7114(17) 1 d G U P A 1
H9BA H 0.358225 0.654570 0.369651 0.047 Uiso 0.7114(17) 1 calc R U P A 1
C10B C 0.6067(3) 0.2900(11) 0.5829(4) 0.0415(19) Uani 0.7114(17) 1 d G U P A 1
C11B C 0.6149(3) 0.2950(10) 0.6416(3) 0.0446(19) Uani 0.7114(17) 1 d G U P A 1
H11B H 0.589337 0.353793 0.665534 0.054 Uiso 0.7114(17) 1 calc R U P A 1
C12B C 0.6603(3) 0.2140(10) 0.6651(3) 0.049(2) Uani 0.7114(17) 1 d G U P A 1
H12E H 0.665878 0.217366 0.705205 0.059 Uiso 0.7114(17) 1 calc R U P A 1
C13B C 0.6977(3) 0.1279(9) 0.6300(3) 0.047(2) Uani 0.7114(17) 1 d G U P A 1
H13E H 0.728735 0.072527 0.646135 0.057 Uiso 0.7114(17) 1 calc R U P A 1
C14B C 0.6895(2) 0.1229(7) 0.5714(3) 0.0451(18) Uani 0.7114(17) 1 d G U P A 1
C15B C 0.6441(2) 0.2040(8) 0.5478(3) 0.0410(18) Uani 0.7114(17) 1 d G U P A 1
N2B N 0.6359(3) 0.1990(11) 0.4892(3) 0.0414(18) Uani 0.7114(17) 1 d G U P A 1
C16B C 0.6733(3) 0.1129(12) 0.4541(3) 0.0431(18) Uani 0.7114(17) 1 d G U P A 1
H16B H 0.667716 0.109510 0.413979 0.052 Uiso 0.7114(17) 1 calc R U P A 1
C17B C 0.7187(3) 0.0319(11) 0.4776(3) 0.0447(19) Uani 0.7114(17) 1 d G U P A 1
H17B H 0.744257 -0.026918 0.453647 0.054 Uiso 0.7114(17) 1 calc R U P A 1
C18B C 0.7269(2) 0.0369(9) 0.5363(3) 0.045(2) Uani 0.7114(17) 1 d G U P A 1
H18B H 0.757944 -0.018510 0.552388 0.055 Uiso 0.7114(17) 1 calc R U P A 1
Hg1A Hg 0.65387(5) 0.67664(17) 0.55225(7) 0.0207(3) Uani 0.2886(17) 1 d . . P A
2
Ag1A Ag 0.66546(16) 0.6204(5) 0.43356(17) 0.0310(8) Uani 0.2886(17) 1 d . . P A
2
C1C C 0.5759(9) 0.773(3) 0.5403(8) 0.0321(18) Uani 0.2886(17) 1 d G U P A 2
C2C C 0.5456(11) 0.817(3) 0.5883(7) 0.034(2) Uani 0.2886(17) 1 d G U P A 2
H2CA H 0.557908 0.782677 0.625134 0.040 Uiso 0.2886(17) 1 calc R U P A 2
C3C C 0.4971(11) 0.910(3) 0.5823(7) 0.036(2) Uani 0.2886(17) 1 d G U P A 2
H3CA H 0.476401 0.939829 0.615086 0.044 Uiso 0.2886(17) 1 calc R U P A 2
C4C C 0.4791(9) 0.960(3) 0.5284(7) 0.035(2) Uani 0.2886(17) 1 d G U P A 2
H4CA H 0.445967 1.023932 0.524315 0.042 Uiso 0.2886(17) 1 calc R U P A 2
C5C C 0.5094(7) 0.9167(18) 0.4804(7) 0.0349(17) Uani 0.2886(17) 1 d G U P A 2
C6C C 0.5578(7) 0.8234(18) 0.4864(8) 0.0328(16) Uani 0.2886(17) 1 d G U P A 2
N1C N 0.5882(8) 0.780(3) 0.4385(9) 0.0342(18) Uani 0.2886(17) 1 d G U P A 2
C7C C 0.5701(10) 0.830(3) 0.3845(8) 0.035(2) Uani 0.2886(17) 1 d G U P A 2
H7CA H 0.590809 0.800291 0.351766 0.042 Uiso 0.2886(17) 1 calc R U P A 2
C8C C 0.5217(10) 0.923(2) 0.3786(7) 0.036(2) Uani 0.2886(17) 1 d G U P A 2
H8CA H 0.509302 0.957443 0.341717 0.044 Uiso 0.2886(17) 1 calc R U P A 2
C9C C 0.4913(8) 0.967(2) 0.4265(7) 0.037(2) Uani 0.2886(17) 1 d G U P A 2
H9CA H 0.458228 1.030496 0.422439 0.045 Uiso 0.2886(17) 1 calc R U P A 2
C10C C 0.7278(8) 0.557(4) 0.5703(12) 0.0283(18) Uani 0.2886(17) 1 d G U P A 2
C11C C 0.7431(9) 0.534(5) 0.6268(11) 0.030(2) Uani 0.2886(17) 1 d G U P A 2
H11C H 0.720325 0.575447 0.656710 0.036 Uiso 0.2886(17) 1 calc R U P A 2
C12C C 0.7917(10) 0.449(5) 0.6397(9) 0.032(2) Uani 0.2886(17) 1 d G U P A 2
H12F H 0.802120 0.432771 0.678370 0.039 Uiso 0.2886(17) 1 calc R U P A 2
C13C C 0.8250(8) 0.388(4) 0.5960(10) 0.030(2) Uani 0.2886(17) 1 d G U P A 2
H13F H 0.858168 0.330054 0.604809 0.036 Uiso 0.2886(17) 1 calc R U P A 2
C14C C 0.8097(6) 0.412(3) 0.5395(9) 0.0286(16) Uani 0.2886(17) 1 d G U P A 2
C15C C 0.7611(6) 0.496(3) 0.5266(10) 0.0275(15) Uani 0.2886(17) 1 d G U P A 2
N2C N 0.7458(8) 0.520(4) 0.4700(11) 0.0269(18) Uani 0.2886(17) 1 d G U P A 2
C16C C 0.7791(9) 0.459(4) 0.4263(10) 0.028(2) Uani 0.2886(17) 1 d G U P A 2
H16C H 0.768625 0.475413 0.387669 0.033 Uiso 0.2886(17) 1 calc R U P A 2
C17C C 0.8277(8) 0.374(4) 0.4392(10) 0.029(2) Uani 0.2886(17) 1 d G U P A 2
H17C H 0.850420 0.332737 0.409326 0.035 Uiso 0.2886(17) 1 calc R U P A 2
C18C C 0.8430(7) 0.351(3) 0.4958(10) 0.029(2) Uani 0.2886(17) 1 d G U P A 2
H18C H 0.876168 0.292775 0.504546 0.035 Uiso 0.2886(17) 1 calc R U P A 2
Hg2A Hg 0.56542(5) 0.31941(17) 0.45811(7) 0.0251(3) Uani 0.2886(17) 1 d . . P A
2
Ag2A Ag 0.53267(10) 0.4252(5) 0.56779(15) 0.0300(6) Uani 0.2886(17) 1 d . . P A
2
C1D C 0.6321(8) 0.201(3) 0.4746(9) 0.041(2) Uani 0.2886(17) 1 d G U P A 2
C2D C 0.6671(9) 0.130(3) 0.4340(8) 0.041(2) Uani 0.2886(17) 1 d G U P A 2
H2DA H 0.658498 0.137550 0.394636 0.049 Uiso 0.2886(17) 1 calc R U P A 2
C3D C 0.7148(8) 0.047(3) 0.4512(8) 0.042(2) Uani 0.2886(17) 1 d G U P A 2
H3DA H 0.738710 -0.002322 0.423521 0.050 Uiso 0.2886(17) 1 calc R U P A 2
C4D C 0.7274(6) 0.035(2) 0.5089(8) 0.042(2) Uani 0.2886(17) 1 d G U P A 2
H4DA H 0.759936 -0.021853 0.520596 0.050 Uiso 0.2886(17) 1 calc R U P A 2
C5D C 0.6923(6) 0.1064(17) 0.5494(8) 0.044(2) Uani 0.2886(17) 1 d G U P A 2
C6D C 0.6447(6) 0.190(2) 0.5322(9) 0.042(2) Uani 0.2886(17) 1 d G U P A 2
N1D N 0.6096(7) 0.261(3) 0.5727(10) 0.042(2) Uani 0.2886(17) 1 d G U P A 2
C7D C 0.6223(8) 0.249(3) 0.6304(10) 0.044(2) Uani 0.2886(17) 1 d G U P A 2
H7DA H 0.598307 0.298253 0.658071 0.053 Uiso 0.2886(17) 1 calc R U P A 2
C8D C 0.6699(9) 0.166(2) 0.6475(8) 0.045(2) Uani 0.2886(17) 1 d G U P A 2
H8DA H 0.678518 0.158382 0.686958 0.055 Uiso 0.2886(17) 1 calc R U P A 2
C9D C 0.7049(7) 0.095(2) 0.6070(8) 0.046(2) Uani 0.2886(17) 1 d G U P A 2
H9DA H 0.737505 0.038036 0.618770 0.055 Uiso 0.2886(17) 1 calc R U P A 2
C10D C 0.4941(7) 0.405(3) 0.4178(8) 0.0357(19) Uani 0.2886(17) 1 d G U P A 2
C11D C 0.4888(7) 0.399(3) 0.3588(8) 0.038(2) Uani 0.2886(17) 1 d G U P A 2
H11D H 0.516239 0.343914 0.336325 0.046 Uiso 0.2886(17) 1 calc R U P A 2
C12D C 0.4435(8) 0.472(3) 0.3327(7) 0.038(2) Uani 0.2886(17) 1 d G U P A 2
H12G H 0.439933 0.467814 0.292389 0.046 Uiso 0.2886(17) 1 calc R U P A 2
C13D C 0.4034(6) 0.553(2) 0.3656(6) 0.0369(19) Uani 0.2886(17) 1 d G U P A 2
H13G H 0.372418 0.602972 0.347790 0.044 Uiso 0.2886(17) 1 calc R U P A 2
C14D C 0.4086(6) 0.5594(18) 0.4246(6) 0.0353(17) Uani 0.2886(17) 1 d G U P A 2
C15D C 0.4539(6) 0.486(2) 0.4507(7) 0.0326(16) Uani 0.2886(17) 1 d G U P A 2
N2D N 0.4592(8) 0.492(3) 0.5097(7) 0.0317(18) Uani 0.2886(17) 1 d G U P A 2
C16D C 0.4191(9) 0.573(3) 0.5427(6) 0.0318(19) Uani 0.2886(17) 1 d G U P A 2
H16D H 0.422636 0.577299 0.582984 0.038 Uiso 0.2886(17) 1 calc R U P A 2
C17D C 0.3737(8) 0.646(3) 0.5166(7) 0.0329(19) Uani 0.2886(17) 1 d G U P A 2
H17D H 0.346328 0.701201 0.539050 0.039 Uiso 0.2886(17) 1 calc R U P A 2
C18D C 0.3685(6) 0.640(2) 0.4575(7) 0.0350(19) Uani 0.2886(17) 1 d G U P A 2
H18D H 0.337535 0.689948 0.439712 0.042 Uiso 0.2886(17) 1 calc R U P A 2
O1S O 0.6377(3) 0.7024(9) 0.6750(3) 0.0541(16) Uani 1 1 d D U . . .
N1S N 0.6370(4) 0.8552(11) 0.7577(3) 0.0582(19) Uani 1 1 d D U . . .
C11S C 0.6163(4) 0.8091(13) 0.7103(3) 0.0585(19) Uani 1 1 d D U . . .
H11E H 0.582174 0.859073 0.700855 0.070 Uiso 1 1 calc R U . . .
C12S C 0.6143(6) 0.9884(18) 0.7953(4) 0.086(4) Uani 1 1 d D U . . .
H12A H 0.582383 1.042821 0.777470 0.130 Uiso 1 1 calc R U . . .
H12B H 0.640886 1.084486 0.802861 0.130 Uiso 1 1 calc R U . . .
H12C H 0.604043 0.929425 0.831200 0.130 Uiso 1 1 calc R U . . .
C13S C 0.6912(4) 0.7936(18) 0.7735(4) 0.074(3) Uani 1 1 d D U . . .
H13A H 0.705561 0.714090 0.743469 0.110 Uiso 1 1 calc R U . . .
H13B H 0.689525 0.725347 0.809503 0.110 Uiso 1 1 calc R U . . .
H13C H 0.714786 0.900180 0.778210 0.110 Uiso 1 1 calc R U . . .
O2S O 0.5925(5) 0.2752(15) 0.3369(4) 0.063(2) Uani 0.660(9) 1 d D U P A 1
N2S N 0.6264(6) 0.3071(19) 0.2492(4) 0.057(2) Uani 0.660(9) 1 d D U P A 1
C21S C 0.6246(6) 0.347(2) 0.3020(5) 0.059(2) Uani 0.660(9) 1 d D U P A 1
H21A H 0.649044 0.436324 0.315990 0.071 Uiso 0.660(9) 1 calc R U P A 1
C22S C 0.5878(6) 0.190(2) 0.2224(7) 0.065(3) Uani 0.660(9) 1 d D U P A 1
H22A H 0.567199 0.124809 0.251652 0.098 Uiso 0.660(9) 1 calc R U P A 1
H22B H 0.606473 0.101473 0.198036 0.098 Uiso 0.660(9) 1 calc R U P A 1
H22C H 0.563316 0.264125 0.199095 0.098 Uiso 0.660(9) 1 calc R U P A 1
C23S C 0.6614(6) 0.408(2) 0.2096(6) 0.054(3) Uani 0.660(9) 1 d D U P A 1
H23A H 0.683998 0.493275 0.231140 0.081 Uiso 0.660(9) 1 calc R U P A 1
H23B H 0.639223 0.475897 0.182373 0.081 Uiso 0.660(9) 1 calc R U P A 1
H23C H 0.684313 0.320848 0.188977 0.081 Uiso 0.660(9) 1 calc R U P A 1
O2T O 0.6317(9) 0.387(3) 0.3601(6) 0.059(3) Uani 0.340(9) 1 d D U P A 2
N2T N 0.6298(14) 0.308(3) 0.2679(7) 0.059(2) Uani 0.340(9) 1 d D U P A 2
C21T C 0.6414(13) 0.416(3) 0.3084(7) 0.059(2) Uani 0.340(9) 1 d D U P A 2
H21B H 0.658828 0.528008 0.298770 0.071 Uiso 0.340(9) 1 calc R U P A 2
C22T C 0.6411(15) 0.345(4) 0.2093(7) 0.062(4) Uani 0.340(9) 1 d D U P A 2
H22D H 0.648340 0.476406 0.204543 0.093 Uiso 0.340(9) 1 calc R U P A 2
H22E H 0.610034 0.310653 0.185921 0.093 Uiso 0.340(9) 1 calc R U P A 2
H22F H 0.672647 0.274761 0.197253 0.093 Uiso 0.340(9) 1 calc R U P A 2
C23T C 0.6008(13) 0.136(3) 0.2781(10) 0.064(3) Uani 0.340(9) 1 d D U P A 2
H23D H 0.613874 0.079484 0.313486 0.097 Uiso 0.340(9) 1 calc R U P A 2
H23E H 0.606999 0.051637 0.246154 0.097 Uiso 0.340(9) 1 calc R U P A 2
H23F H 0.562217 0.160747 0.281538 0.097 Uiso 0.340(9) 1 calc R U P A 2
Cl1 Cl 0.47453(8) 0.3012(3) 0.70157(8) 0.0372(4) Uani 1 1 d D . . . .
O11 O 0.4563(5) 0.3692(15) 0.7546(4) 0.075(3) Uani 0.765(11) 1 d D U P B 1
O12 O 0.5119(6) 0.1548(19) 0.7092(8) 0.067(4) Uani 0.765(11) 1 d D U P B 1
O13 O 0.4316(4) 0.2463(12) 0.6673(4) 0.053(2) Uani 0.765(11) 1 d D U P B 1
O14 O 0.5021(3) 0.4524(12) 0.6726(4) 0.057(3) Uani 0.765(11) 1 d D U P B 1
O11A O 0.4237(9) 0.268(4) 0.7331(11) 0.061(7) Uani 0.235(11) 1 d D U P B 2
O12A O 0.5050(17) 0.135(5) 0.709(2) 0.072(13) Uani 0.235(11) 1 d D U P B 2
O13A O 0.4600(10) 0.315(4) 0.6440(8) 0.049(6) Uani 0.235(11) 1 d D U P B 2
O14A O 0.4996(13) 0.452(4) 0.7221(14) 0.081(8) Uani 0.235(11) 1 d D U P B 2
Cl2 Cl 0.7313(6) 0.824(2) 0.3058(6) 0.034(2) Uani 0.454(11) 1 d D U P C 1
O21 O 0.7410(8) 0.727(3) 0.2556(6) 0.075(5) Uani 0.454(11) 1 d D U P C 1
O22 O 0.7041(8) 0.988(2) 0.2946(9) 0.077(5) Uani 0.454(11) 1 d D U P C 1
O23 O 0.7788(6) 0.854(3) 0.3384(7) 0.067(4) Uani 0.454(11) 1 d D U P C 1
O24 O 0.6975(8) 0.701(3) 0.3394(10) 0.070(6) Uani 0.454(11) 1 d D U P C 1
Cl2A Cl 0.7387(8) 0.852(3) 0.3156(8) 0.034(3) Uani 0.371(11) 1 d D U P A 2
O21A O 0.7812(7) 0.734(3) 0.3014(9) 0.072(5) Uani 0.371(11) 1 d D U P A 2
O22A O 0.7581(8) 0.971(3) 0.3594(8) 0.077(6) Uani 0.371(11) 1 d D U P A 2
O23A O 0.6919(9) 0.768(4) 0.3384(13) 0.073(7) Uani 0.371(11) 1 d D U P A 2
O24A O 0.7228(8) 0.957(3) 0.2674(8) 0.067(5) Uani 0.371(11) 1 d D U P A 2
Cl2B Cl 0.7342(12) 0.886(4) 0.3087(13) 0.040(5) Uani 0.175(8) 1 d D U P D 3
O21B O 0.7755(13) 0.853(5) 0.2692(14) 0.063(7) Uani 0.175(8) 1 d D U P D 3
O22B O 0.7378(16) 0.757(5) 0.3549(13) 0.073(7) Uani 0.175(8) 1 d D U P D 3
O23B O 0.6826(12) 0.864(6) 0.2818(16) 0.072(7) Uani 0.175(8) 1 d D U P D 3
O24B O 0.7373(14) 1.064(4) 0.3316(15) 0.074(7) Uani 0.175(8) 1 d D U P D 3


_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 C1A 2.094(8) . ?
Hg1 C10A 2.122(7) . ?
Hg1 Ag1 2.8274(15) . ?
Hg1 Ag2 3.3870(14) . ?
Ag1 N1A 2.257(7) . ?
Ag1 N2A 2.265(6) . ?
Ag1 O1S 2.413(6) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C9A 1.3900 . ?
C6A N1A 1.3900 . ?
N1A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12D 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13D 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.3900 . ?
C15A N2A 1.3900 . ?
N2A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Hg2 C1B 2.087(6) . ?
Hg2 C10B 2.151(6) . ?
Hg2 Ag2 2.8170(15) . ?
Ag2 N1B 2.230(5) . ?
Ag2 N2B 2.329(6) . ?
Ag2 O2S 2.362(9) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N1B 1.3900 . ?
N1B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12E 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13E 0.9500 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B N2B 1.3900 . ?
N2B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
Hg1A C10C 2.08(2) . ?
Hg1A C1C 2.08(2) . ?
Hg1A Ag1A 2.827(4) . ?
Ag1A N1C 2.250(16) . ?
Ag1A N2C 2.292(19) . ?
Ag1A O2T 2.562(17) . ?
Ag1A O23A 2.56(2) . ?
Ag1A Hg2A 3.368(4) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.3900 . ?
C5C C9C 1.3900 . ?
C6C N1C 1.3900 . ?
N1C C7C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.3900 . ?
C8C H8CA 0.9500 . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.3900 . ?
C10C C15C 1.3900 . ?
C11C C12C 1.3900 . ?
C11C H11C 0.9500 . ?
C12C C13C 1.3900 . ?
C12C H12F 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13F 0.9500 . ?
C14C C15C 1.3900 . ?
C14C C18C 1.3900 . ?
C15C N2C 1.3900 . ?
N2C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
Hg2A C1D 1.908(15) . ?
Hg2A C10D 2.105(14) . ?
Hg2A Ag2A 2.805(3) . ?
Ag2A N1D 2.261(14) . ?
Ag2A N2D 2.330(14) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.3900 . ?
C5D C9D 1.3900 . ?
C6D N1D 1.3900 . ?
N1D C7D 1.3900 . ?
C7D C8D 1.3900 . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.3900 . ?
C8D H8DA 0.9500 . ?
C9D H9DA 0.9500 . ?
C10D C11D 1.3900 . ?
C10D C15D 1.3900 . ?
C11D C12D 1.3900 . ?
C11D H11D 0.9500 . ?
C12D C13D 1.3900 . ?
C12D H12G 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13G 0.9500 . ?
C14D C15D 1.3900 . ?
C14D C18D 1.3900 . ?
C15D N2D 1.3900 . ?
N2D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.3900 . ?
C17D H17D 0.9500 . ?
C18D H18D 0.9500 . ?
O1S C11S 1.255(8) . ?
N1S C11S 1.269(10) . ?
N1S C12S 1.427(10) . ?
N1S C13S 1.469(12) . ?
C11S H11E 0.9500 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
O2S C21S 1.255(8) . ?
N2S C21S 1.272(10) . ?
N2S C22S 1.430(10) . ?
N2S C23S 1.469(12) . ?
C21S H21A 0.9500 . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
O2T C21T 1.254(9) . ?
N2T C21T 1.270(10) . ?
N2T C22T 1.428(11) . ?
N2T C23T 1.468(12) . ?
C21T H21B 0.9500 . ?
C22T H22D 0.9800 . ?
C22T H22E 0.9800 . ?
C22T H22F 0.9800 . ?
C23T H23D 0.9800 . ?
C23T H23E 0.9800 . ?
C23T H23F 0.9800 . ?
Cl1 O14A 1.35(2) . ?
Cl1 O13 1.393(7) . ?
Cl1 O13A 1.401(17) . ?
Cl1 O11 1.413(9) . ?
Cl1 O12 1.428(10) . ?
Cl1 O12A 1.44(2) . ?
Cl1 O14 1.467(9) . ?
Cl1 O11A 1.483(19) . ?
Cl2 O21 1.396(16) . ?
Cl2 O22 1.397(18) . ?
Cl2 O23 1.424(16) . ?
Cl2 O24 1.463(18) . ?
Cl2A O21A 1.40(2) . ?
Cl2A O23A 1.42(2) . ?
Cl2A O24A 1.42(2) . ?
Cl2A O22A 1.426(18) . ?
Cl2B O21B 1.40(2) . ?
Cl2B O24B 1.41(2) . ?
Cl2B O22B 1.44(2) . ?
Cl2B O23B 1.44(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Hg1 C10A 176.8(4) . . ?
C1A Hg1 Ag1 90.5(3) . . ?
C10A Hg1 Ag1 90.6(2) . . ?
C1A Hg1 Ag2 110.7(3) . . ?
C10A Hg1 Ag2 66.3(2) . . ?
Ag1 Hg1 Ag2 92.24(4) . . ?
N1A Ag1 N2A 153.2(4) . . ?
N1A Ag1 O1S 99.6(3) . . ?
N2A Ag1 O1S 101.6(3) . . ?
N1A Ag1 Hg1 78.0(3) . . ?
N2A Ag1 Hg1 78.5(2) . . ?
O1S Ag1 Hg1 170.62(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A Hg1 118.6(4) . . ?
C6A C1A Hg1 121.4(4) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
N1A C6A C5A 120.0 . . ?
N1A C6A C1A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C6A N1A C7A 120.0 . . ?
C6A N1A Ag1 127.6(4) . . ?
C7A N1A Ag1 110.8(4) . . ?
C8A C7A N1A 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
N1A C7A H7AA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C8A C9A C5A 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C5A C9A H9AA 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A Hg1 118.5(3) . . ?
C15A C10A Hg1 121.4(3) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12D 120.0 . . ?
C11A C12A H12D 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13D 120.0 . . ?
C14A C13A H13D 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C18A 120.0 . . ?
C15A C14A C18A 120.0 . . ?
N2A C15A C14A 120.0 . . ?
N2A C15A C10A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C15A N2A C16A 120.0 . . ?
C15A N2A Ag1 128.9(3) . . ?
C16A N2A Ag1 111.0(3) . . ?
C17A C16A N2A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N2A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C14A C18A H18A 120.0 . . ?
C1B Hg2 C10B 173.1(3) . . ?
C1B Hg2 Ag2 91.54(19) . . ?
C10B Hg2 Ag2 93.6(2) . . ?
N1B Ag2 N2B 152.9(3) . . ?
N1B Ag2 O2S 99.0(4) . . ?
N2B Ag2 O2S 107.0(4) . . ?
N1B Ag2 Hg2 77.85(19) . . ?
N2B Ag2 Hg2 75.8(2) . . ?
O2S Ag2 Hg2 175.9(3) . . ?
N1B Ag2 Hg1 116.4(2) . . ?
N2B Ag2 Hg1 69.9(2) . . ?
O2S Ag2 Hg1 93.9(3) . . ?
Hg2 Ag2 Hg1 89.80(4) . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Hg2 119.3(3) . . ?
C6B C1B Hg2 120.6(3) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C9B 120.0 . . ?
C6B C5B C9B 120.0 . . ?
N1B C6B C5B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C6B N1B C7B 120.0 . . ?
C6B N1B Ag2 129.7(3) . . ?
C7B N1B Ag2 110.0(3) . . ?
C8B C7B N1B 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
N1B C7B H7BA 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C8B C9B C5B 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C5B C9B H9BA 120.0 . . ?
C11B C10B C15B 120.0 . . ?
C11B C10B Hg2 121.2(3) . . ?
C15B C10B Hg2 118.2(3) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12E 120.0 . . ?
C13B C12B H12E 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13E 120.0 . . ?
C14B C13B H13E 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B C18B 120.0 . . ?
C15B C14B C18B 120.0 . . ?
N2B C15B C14B 120.0 . . ?
N2B C15B C10B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C16B N2B C15B 120.0 . . ?
C16B N2B Ag2 109.1(3) . . ?
C15B N2B Ag2 130.8(3) . . ?
N2B C16B C17B 120.0 . . ?
N2B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C14B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C14B C18B H18B 120.0 . . ?
C10C Hg1A C1C 173.4(11) . . ?
C10C Hg1A Ag1A 92.8(7) . . ?
C1C Hg1A Ag1A 90.7(6) . . ?
N1C Ag1A N2C 152.9(9) . . ?
N1C Ag1A O2T 95.6(8) . . ?
N2C Ag1A O2T 108.9(9) . . ?
N1C Ag1A O23A 92.6(9) . . ?
N2C Ag1A O23A 103.6(9) . . ?
O2T Ag1A O23A 77.2(8) . . ?
N1C Ag1A Hg1A 77.7(5) . . ?
N2C Ag1A Hg1A 76.6(7) . . ?
O2T Ag1A Hg1A 136.4(4) . . ?
O23A Ag1A Hg1A 145.2(7) . . ?
N1C Ag1A Hg2A 72.5(6) . . ?
N2C Ag1A Hg2A 111.8(7) . . ?
O2T Ag1A Hg2A 55.9(4) . . ?
O23A Ag1A Hg2A 127.8(7) . . ?
Hg1A Ag1A Hg2A 81.45(11) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C Hg1A 118.3(9) . . ?
C6C C1C Hg1A 120.8(9) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C H2CA 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3CA 120.0 . . ?
C4C C3C H3CA 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C C9C 120.0 . . ?
C4C C5C C9C 120.0 . . ?
C5C C6C N1C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
N1C C6C C1C 120.0 . . ?
C7C N1C C6C 120.0 . . ?
C7C N1C Ag1A 111.4(9) . . ?
C6C N1C Ag1A 128.5(9) . . ?
N1C C7C C8C 120.0 . . ?
N1C C7C H7CA 120.0 . . ?
C8C C7C H7CA 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C7C C8C H8CA 120.0 . . ?
C8C C9C C5C 120.0 . . ?
C8C C9C H9CA 120.0 . . ?
C5C C9C H9CA 120.0 . . ?
C11C C10C C15C 120.0 . . ?
C11C C10C Hg1A 119.2(10) . . ?
C15C C10C Hg1A 120.7(10) . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C11C C12C H12F 120.0 . . ?
C13C C12C H12F 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13F 120.0 . . ?
C12C C13C H13F 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C C18C 120.0 . . ?
C15C C14C C18C 120.0 . . ?
N2C C15C C14C 120.0 . . ?
N2C C15C C10C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
C16C N2C C15C 120.0 . . ?
C16C N2C Ag1A 110.3(10) . . ?
C15C N2C Ag1A 129.3(10) . . ?
N2C C16C C17C 120.0 . . ?
N2C C16C H16C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C18C C17C C16C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C17C C18C C14C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C14C C18C H18C 120.0 . . ?
C1D Hg2A C10D 163.2(9) . . ?
C1D Hg2A Ag2A 101.0(7) . . ?
C10D Hg2A Ag2A 94.8(5) . . ?
C1D Hg2A Ag1A 71.9(8) . . ?
C10D Hg2A Ag1A 110.5(7) . . ?
Ag2A Hg2A Ag1A 101.02(9) . . ?
N1D Ag2A N2D 143.6(8) . . ?
N1D Ag2A Hg2A 69.8(6) . . ?
N2D Ag2A Hg2A 75.5(5) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D Hg2A 125.2(9) . . ?
C6D C1D Hg2A 114.8(9) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D H2DA 120.0 . . ?
C3D C2D H2DA 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3DA 120.0 . . ?
C2D C3D H3DA 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4DA 120.0 . . ?
C5D C4D H4DA 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D C9D 120.0 . . ?
C4D C5D C9D 120.0 . . ?
C5D C6D N1D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
N1D C6D C1D 120.0 . . ?
C7D N1D C6D 120.0 . . ?
C7D N1D Ag2A 105.8(9) . . ?
C6D N1D Ag2A 134.0(9) . . ?
N1D C7D C8D 120.0 . . ?
N1D C7D H7DA 120.0 . . ?
C8D C7D H7DA 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8DA 120.0 . . ?
C7D C8D H8DA 120.0 . . ?
C8D C9D C5D 120.0 . . ?
C8D C9D H9DA 120.0 . . ?
C5D C9D H9DA 120.0 . . ?
C11D C10D C15D 120.0 . . ?
C11D C10D Hg2A 121.0(8) . . ?
C15D C10D Hg2A 118.8(8) . . ?
C12D C11D C10D 120.0 . . ?
C12D C11D H11D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C11D C12D H12G 120.0 . . ?
C13D C12D H12G 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D H13G 120.0 . . ?
C12D C13D H13G 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D C18D 120.0 . . ?
C15D C14D C18D 120.0 . . ?
N2D C15D C14D 120.0 . . ?
N2D C15D C10D 120.0 . . ?
C14D C15D C10D 120.0 . . ?
C15D N2D C16D 120.0 . . ?
C15D N2D Ag2A 130.3(8) . . ?
C16D N2D Ag2A 109.1(8) . . ?
C17D C16D N2D 120.0 . . ?
C17D C16D H16D 120.0 . . ?
N2D C16D H16D 120.0 . . ?
C18D C17D C16D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C17D C18D C14D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C14D C18D H18D 120.0 . . ?
C11S O1S Ag1 142.1(6) . . ?
C11S N1S C12S 124.1(7) . . ?
C11S N1S C13S 120.7(6) . . ?
C12S N1S C13S 114.5(7) . . ?
O1S C11S N1S 124.8(7) . . ?
O1S C11S H11E 117.6 . . ?
N1S C11S H11E 117.6 . . ?
N1S C12S H12A 109.5 . . ?
N1S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N1S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N1S C13S H13A 109.5 . . ?
N1S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N1S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C21S O2S Ag2 135.7(8) . . ?
C21S N2S C22S 122.7(8) . . ?
C21S N2S C23S 121.4(7) . . ?
C22S N2S C23S 114.7(8) . . ?
O2S C21S N2S 124.0(8) . . ?
O2S C21S H21A 118.0 . . ?
N2S C21S H21A 118.0 . . ?
N2S C22S H22A 109.5 . . ?
N2S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
N2S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N2S C23S H23A 109.5 . . ?
N2S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N2S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C21T O2T Ag1A 118.3(11) . . ?
C21T N2T C22T 123.6(9) . . ?
C21T N2T C23T 121.6(8) . . ?
C22T N2T C23T 114.7(9) . . ?
O2T C21T N2T 125.0(10) . . ?
O2T C21T H21B 117.5 . . ?
N2T C21T H21B 117.5 . . ?
N2T C22T H22D 109.5 . . ?
N2T C22T H22E 109.5 . . ?
H22D C22T H22E 109.5 . . ?
N2T C22T H22F 109.5 . . ?
H22D C22T H22F 109.5 . . ?
H22E C22T H22F 109.5 . . ?
N2T C23T H23D 109.5 . . ?
N2T C23T H23E 109.5 . . ?
H23D C23T H23E 109.5 . . ?
N2T C23T H23F 109.5 . . ?
H23D C23T H23F 109.5 . . ?
H23E C23T H23F 109.5 . . ?
O14A Cl1 O13A 113.8(16) . . ?
O13 Cl1 O11 111.3(7) . . ?
O13 Cl1 O12 110.8(8) . . ?
O11 Cl1 O12 111.2(8) . . ?
O14A Cl1 O12A 113.3(19) . . ?
O13A Cl1 O12A 108.6(19) . . ?
O13 Cl1 O14 107.9(6) . . ?
O11 Cl1 O14 107.0(6) . . ?
O12 Cl1 O14 108.5(8) . . ?
O14A Cl1 O11A 110.2(15) . . ?
O13A Cl1 O11A 105.8(13) . . ?
O12A Cl1 O11A 104.3(19) . . ?
O21 Cl2 O22 111.0(15) . . ?
O21 Cl2 O23 112.8(14) . . ?
O22 Cl2 O23 111.7(14) . . ?
O21 Cl2 O24 103.9(14) . . ?
O22 Cl2 O24 110.5(14) . . ?
O23 Cl2 O24 106.5(14) . . ?
O21A Cl2A O23A 116.0(18) . . ?
O21A Cl2A O24A 110.7(17) . . ?
O23A Cl2A O24A 107.6(17) . . ?
O21A Cl2A O22A 106.9(16) . . ?
O23A Cl2A O22A 105.6(17) . . ?
O24A Cl2A O22A 109.8(17) . . ?
Cl2A O23A Ag1A 136.0(19) . . ?
O21B Cl2B O24B 112(2) . . ?
O21B Cl2B O22B 110(2) . . ?
O24B Cl2B O22B 108(2) . . ?
O21B Cl2B O23B 110(2) . . ?
O24B Cl2B O23B 109(2) . . ?
O22B Cl2B O23B 108(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.0 . . . . ?
Hg1 C1A C2A C3A -178.7(6) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C9A 180.0 . . . . ?
C4A C5A C6A N1A 180.0 . . . . ?
C9A C5A C6A N1A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C9A C5A C6A C1A 180.0 . . . . ?
C2A C1A C6A N1A 180.0 . . . . ?
Hg1 C1A C6A N1A -1.3(6) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
Hg1 C1A C6A C5A 178.7(6) . . . . ?
C5A C6A N1A C7A 0.0 . . . . ?
C1A C6A N1A C7A 180.0 . . . . ?
C5A C6A N1A Ag1 -164.1(7) . . . . ?
C1A C6A N1A Ag1 15.9(7) . . . . ?
C6A N1A C7A C8A 0.0 . . . . ?
Ag1 N1A C7A C8A 166.5(6) . . . . ?
N1A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C5A 0.0 . . . . ?
C4A C5A C9A C8A 180.0 . . . . ?
C6A C5A C9A C8A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
Hg1 C10A C11A C12A -176.1(5) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C18A 180.0 . . . . ?
C13A C14A C15A N2A 180.0 . . . . ?
C18A C14A C15A N2A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C18A C14A C15A C10A 180.0 . . . . ?
C11A C10A C15A N2A 180.0 . . . . ?
Hg1 C10A C15A N2A -4.0(5) . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
Hg1 C10A C15A C14A 176.0(5) . . . . ?
C14A C15A N2A C16A 0.0 . . . . ?
C10A C15A N2A C16A 180.0 . . . . ?
C14A C15A N2A Ag1 175.7(5) . . . . ?
C10A C15A N2A Ag1 -4.3(5) . . . . ?
C15A N2A C16A C17A 0.0 . . . . ?
Ag1 N2A C16A C17A -176.4(4) . . . . ?
N2A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C13A C14A C18A C17A 180.0 . . . . ?
C15A C14A C18A C17A 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Hg2 C1B C2B C3B 177.6(6) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B N1B 180.0 . . . . ?
C9B C5B C6B N1B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C2B C1B C6B N1B 180.0 . . . . ?
Hg2 C1B C6B N1B 2.5(6) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Hg2 C1B C6B C5B -177.5(6) . . . . ?
C5B C6B N1B C7B 0.0 . . . . ?
C1B C6B N1B C7B 180.0 . . . . ?
C5B C6B N1B Ag2 173.6(6) . . . . ?
C1B C6B N1B Ag2 -6.4(6) . . . . ?
C6B N1B C7B C8B 0.0 . . . . ?
Ag2 N1B C7B C8B -174.8(5) . . . . ?
N1B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
Hg2 C10B C11B C12B 171.2(5) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C18B 180.0 . . . . ?
C13B C14B C15B N2B 180.0 . . . . ?
C18B C14B C15B N2B 0.0 . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
C18B C14B C15B C10B 180.0 . . . . ?
C11B C10B C15B N2B 180.0 . . . . ?
Hg2 C10B C15B N2B 8.6(5) . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
Hg2 C10B C15B C14B -171.4(5) . . . . ?
C14B C15B N2B C16B 0.0 . . . . ?
C10B C15B N2B C16B 180.0 . . . . ?
C14B C15B N2B Ag2 -177.0(6) . . . . ?
C10B C15B N2B Ag2 3.0(6) . . . . ?
C15B N2B C16B C17B 0.0 . . . . ?
Ag2 N2B C16B C17B 177.6(5) . . . . ?
N2B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C14B 0.0 . . . . ?
C13B C14B C18B C17B 180.0 . . . . ?
C15B C14B C18B C17B 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
Hg1A C1C C2C C3C 169.2(13) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C9C 180.0 . . . . ?
C4C C5C C6C N1C 180.0 . . . . ?
C9C C5C C6C N1C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C9C C5C C6C C1C 180.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
Hg1A C1C C6C C5C -168.9(13) . . . . ?
C2C C1C C6C N1C 180.0 . . . . ?
Hg1A C1C C6C N1C 11.1(13) . . . . ?
C5C C6C N1C C7C 0.0 . . . . ?
C1C C6C N1C C7C 180.0 . . . . ?
C5C C6C N1C Ag1A -177.0(15) . . . . ?
C1C C6C N1C Ag1A 3.0(14) . . . . ?
C6C N1C C7C C8C 0.0 . . . . ?
Ag1A N1C C7C C8C 177.4(12) . . . . ?
N1C C7C C8C C9C 0.0 . . . . ?
C7C C8C C9C C5C 0.0 . . . . ?
C6C C5C C9C C8C 0.0 . . . . ?
C4C C5C C9C C8C 180.0 . . . . ?
C15C C10C C11C C12C 0.0 . . . . ?
Hg1A C10C C11C C12C 178.0(16) . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C14C C18C 180.0 . . . . ?
C13C C14C C15C N2C 180.0 . . . . ?
C18C C14C C15C N2C 0.0 . . . . ?
C13C C14C C15C C10C 0.0 . . . . ?
C18C C14C C15C C10C 180.0 . . . . ?
C11C C10C C15C N2C 180.0 . . . . ?
Hg1A C10C C15C N2C 2.1(16) . . . . ?
C11C C10C C15C C14C 0.0 . . . . ?
Hg1A C10C C15C C14C -177.9(16) . . . . ?
C14C C15C N2C C16C 0.0 . . . . ?
C10C C15C N2C C16C 180.0 . . . . ?
C14C C15C N2C Ag1A 171.8(17) . . . . ?
C10C C15C N2C Ag1A -8.2(17) . . . . ?
C15C N2C C16C C17C 0.0 . . . . ?
Ag1A N2C C16C C17C -173.2(14) . . . . ?
N2C C16C C17C C18C 0.0 . . . . ?
C16C C17C C18C C14C 0.0 . . . . ?
C13C C14C C18C C17C 180.0 . . . . ?
C15C C14C C18C C17C 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
Hg2A C1D C2D C3D 179.9(16) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D C9D 180.0 . . . . ?
C4D C5D C6D N1D 180.0 . . . . ?
C9D C5D C6D N1D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C9D C5D C6D C1D 180.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
Hg2A C1D C6D C5D -179.9(14) . . . . ?
C2D C1D C6D N1D 180.0 . . . . ?
Hg2A C1D C6D N1D 0.1(14) . . . . ?
C5D C6D N1D C7D 0.0 . . . . ?
C1D C6D N1D C7D 180.0 . . . . ?
C5D C6D N1D Ag2A 174.2(16) . . . . ?
C1D C6D N1D Ag2A -5.8(16) . . . . ?
C6D N1D C7D C8D 0.0 . . . . ?
Ag2A N1D C7D C8D -175.7(12) . . . . ?
N1D C7D C8D C9D 0.0 . . . . ?
C7D C8D C9D C5D 0.0 . . . . ?
C6D C5D C9D C8D 0.0 . . . . ?
C4D C5D C9D C8D 180.0 . . . . ?
C15D C10D C11D C12D 0.0 . . . . ?
Hg2A C10D C11D C12D -173.8(14) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C12D C13D C14D C18D 180.0 . . . . ?
C13D C14D C15D N2D 180.0 . . . . ?
C18D C14D C15D N2D 0.0 . . . . ?
C13D C14D C15D C10D 0.0 . . . . ?
C18D C14D C15D C10D 180.0 . . . . ?
C11D C10D C15D N2D 180.0 . . . . ?
Hg2A C10D C15D N2D -6.0(14) . . . . ?
C11D C10D C15D C14D 0.0 . . . . ?
Hg2A C10D C15D C14D 174.0(14) . . . . ?
C14D C15D N2D C16D 0.0 . . . . ?
C10D C15D N2D C16D 180.0 . . . . ?
C14D C15D N2D Ag2A -170.0(16) . . . . ?
C10D C15D N2D Ag2A 10.0(16) . . . . ?
C15D N2D C16D C17D 0.0 . . . . ?
Ag2A N2D C16D C17D 171.9(13) . . . . ?
N2D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C14D 0.0 . . . . ?
C13D C14D C18D C17D 180.0 . . . . ?
C15D C14D C18D C17D 0.0 . . . . ?
Ag1 O1S C11S N1S -145.5(9) . . . . ?
C12S N1S C11S O1S 174.6(11) . . . . ?
C13S N1S C11S O1S 4.2(17) . . . . ?
Ag2 O2S C21S N2S -171.8(13) . . . . ?
C22S N2S C21S O2S 7(3) . . . . ?
C23S N2S C21S O2S 174.3(17) . . . . ?
Ag1A O2T C21T N2T 176(3) . . . . ?
C22T N2T C21T O2T 180(4) . . . . ?
C23T N2T C21T O2T 3(6) . . . . ?
O21A Cl2A O23A Ag1A 74(3) . . . . ?
O24A Cl2A O23A Ag1A -162(2) . . . . ?
O22A Cl2A O23A Ag1A -44(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12S H12A O12 0.98 2.51 3.467(16) 165.5 1_565 yes
C12S H12A O12A 0.98 2.59 3.55(4) 165.7 1_565 yes
C12S H12B O21A 0.98 2.22 3.16(2) 159.3 4_655 yes
C13S H13A O24A 0.98 2.65 3.26(2) 120.8 4_645 yes
C13S H13B O22A 0.98 2.55 3.35(3) 137.9 4_645 yes
C13S H13B O24B 0.98 2.23 2.79(2) 115.7 4_645 yes
C13S H13C O21A 0.98 2.50 3.35(2) 145.3 4_655 yes
C21T^b H21B^b O23A 0.95 2.15 2.94(3) 140.6 . yes
C23T^b H23E^b O11A 0.98 2.48 3.19(3) 129.5 2_654 yes

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1880069'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H12 Ag F3 Hg N2 O3 S'
_chemical_formula_sum            'C19 H12 Ag F3 Hg N2 O3 S'
_chemical_formula_weight         713.83

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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   11.9206(3)
_cell_length_b                   12.2385(3)
_cell_length_c                   13.1387(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.168(2)
_cell_angle_gamma                90
_cell_volume                     1880.51(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16133
_cell_measurement_theta_min      2.3870
_cell_measurement_theta_max      31.2300

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    9.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25402
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         31.177
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5556
_reflns_number_gt                5117
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_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)+(0.0316P)²+5.1158P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5556
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Hg Hg 0.35324(2) 0.42623(2) 0.34339(2) 0.01783(5) Uani 1 1 d . . . . .
Ag Ag 0.51996(2) 0.58696(2) 0.38870(2) 0.02182(7) Uani 1 1 d . . . . .
N1 N 0.6342(2) 0.4473(2) 0.3828(2) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.3693(2) 0.6916(2) 0.3785(2) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.4827(3) 0.3106(3) 0.3518(3) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.4534(3) 0.2011(3) 0.3420(3) 0.0212(7) Uani 1 1 d . . . . .
H2A H 0.374825 0.181339 0.329259 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5365(3) 0.1181(3) 0.3503(3) 0.0206(7) Uani 1 1 d . . . . .
H3A H 0.513662 0.043623 0.343724 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6499(3) 0.1445(3) 0.3678(3) 0.0196(7) Uani 1 1 d . . . . .
H4A H 0.705862 0.088416 0.373708 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6841(3) 0.2552(3) 0.3772(3) 0.0168(6) Uani 1 1 d . . . . .
C6 C 0.8011(3) 0.2843(3) 0.3959(3) 0.0188(7) Uani 1 1 d . . . . .
H6A H 0.858171 0.229352 0.401122 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8315(3) 0.3916(3) 0.4063(3) 0.0203(7) Uani 1 1 d . . . . .
H7A H 0.909634 0.412565 0.417945 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7450(3) 0.4703(3) 0.3994(3) 0.0193(7) Uani 1 1 d . . . . .
H8A H 0.767178 0.544870 0.407134 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6003(3) 0.3391(3) 0.3704(2) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.2279(3) 0.5454(3) 0.3376(3) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.1139(3) 0.5168(3) 0.3137(3) 0.0228(7) Uani 1 1 d . . . . .
H11A H 0.094111 0.442018 0.301904 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0262(3) 0.5949(3) 0.3062(3) 0.0256(8) Uani 1 1 d . . . . .
H12A H -0.051399 0.572090 0.289800 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0512(3) 0.7026(3) 0.3222(3) 0.0230(7) Uani 1 1 d . . . . .
H13A H -0.008717 0.754636 0.317097 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1671(3) 0.7372(3) 0.3465(3) 0.0186(6) Uani 1 1 d . . . . .
C15 C 0.1960(3) 0.8495(3) 0.3614(3) 0.0217(7) Uani 1 1 d . . . . .
H15A H 0.137677 0.903243 0.356449 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3077(3) 0.8791(3) 0.3829(3) 0.0231(7) Uani 1 1 d . . . . .
H16A H 0.328641 0.953810 0.392420 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3922(3) 0.7973(3) 0.3908(3) 0.0193(7) Uani 1 1 d . . . . .
H17A H 0.470120 0.819246 0.405868 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2558(3) 0.6583(3) 0.3544(2) 0.0171(6) Uani 1 1 d . . . . .
S1 S 0.73512(7) 0.79988(8) 0.41443(7) 0.02072(17) Uani 1 1 d . . . . .
O1 O 0.6813(2) 0.7106(2) 0.4583(2) 0.0298(6) Uani 1 1 d . . . . .
O2 O 0.7866(3) 0.7704(4) 0.3283(3) 0.0462(9) Uani 1 1 d . . . . .
O3 O 0.6693(3) 0.8981(3) 0.4029(3) 0.0477(10) Uani 1 1 d . . . . .
C19 C 0.8560(4) 0.8290(4) 0.5189(4) 0.0344(10) Uani 1 1 d . . . . .
F1 F 0.8209(3) 0.8631(4) 0.6028(3) 0.0626(10) Uani 1 1 d . . . . .
F2 F 0.9209(3) 0.7416(3) 0.5421(3) 0.0591(9) Uani 1 1 d . . . . .
F3 F 0.9223(3) 0.9063(3) 0.4921(3) 0.0741(12) Uani 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
Hg C10 2.079(3) . ?
Hg C1 2.081(3) . ?
Hg Ag 2.7777(3) . ?
Ag N2 2.189(3) . ?
Ag N1 2.196(3) . ?
Ag O1 2.478(3) . ?
N1 C8 1.327(4) . ?
N1 C9 1.386(4) . ?
N2 C17 1.325(5) . ?
N2 C18 1.390(4) . ?
C1 C2 1.385(5) . ?
C1 C9 1.419(5) . ?
C2 C3 1.409(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.365(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.413(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(5) . ?
C5 C9 1.423(5) . ?
C6 C7 1.361(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.401(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.380(5) . ?
C10 C18 1.428(5) . ?
C11 C12 1.406(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.358(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.421(5) . ?
C13 H13A 0.9500 . ?
C14 C18 1.420(5) . ?
C14 C15 1.421(5) . ?
C15 C16 1.355(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.410(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
S1 O3 1.428(3) . ?
S1 O2 1.435(3) . ?
S1 O1 1.443(3) . ?
S1 C19 1.822(4) . ?
C19 F2 1.320(6) . ?
C19 F1 1.321(5) . ?
C19 F3 1.323(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
C10 Hg C1 178.07(14) . . ?
C10 Hg Ag 89.43(10) . . ?
C1 Hg Ag 88.73(10) . . ?
N2 Ag N1 163.83(11) . . ?
N2 Ag O1 103.54(11) . . ?
N1 Ag O1 92.62(10) . . ?
N2 Ag Hg 81.77(8) . . ?
N1 Ag Hg 82.20(8) . . ?
O1 Ag Hg 169.50(7) . . ?
C8 N1 C9 118.7(3) . . ?
C8 N1 Ag 115.7(2) . . ?
C9 N1 Ag 125.4(2) . . ?
C17 N2 C18 118.8(3) . . ?
C17 N2 Ag 114.6(2) . . ?
C18 N2 Ag 126.4(2) . . ?
C2 C1 C9 118.4(3) . . ?
C2 C1 Hg 118.8(3) . . ?
C9 C1 Hg 122.7(3) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 C9 119.9(3) . . ?
C6 C5 C9 119.0(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
N1 C8 C7 124.2(3) . . ?
N1 C8 H8A 117.9 . . ?
C7 C8 H8A 117.9 . . ?
N1 C9 C1 120.7(3) . . ?
N1 C9 C5 119.8(3) . . ?
C1 C9 C5 119.4(3) . . ?
C11 C10 C18 118.1(3) . . ?
C11 C10 Hg 119.9(3) . . ?
C18 C10 Hg 122.0(2) . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C18 C14 C15 119.4(3) . . ?
C18 C14 C13 119.4(3) . . ?
C15 C14 C13 121.2(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 123.8(3) . . ?
N2 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
N2 C18 C14 119.7(3) . . ?
N2 C18 C10 120.4(3) . . ?
C14 C18 C10 119.9(3) . . ?
O3 S1 O2 116.0(3) . . ?
O3 S1 O1 113.7(2) . . ?
O2 S1 O1 114.6(2) . . ?
O3 S1 C19 104.7(2) . . ?
O2 S1 C19 104.3(2) . . ?
O1 S1 C19 101.3(2) . . ?
S1 O1 Ag 133.52(18) . . ?
F2 C19 F1 109.2(4) . . ?
F2 C19 F3 106.7(4) . . ?
F1 C19 F3 107.4(4) . . ?
F2 C19 S1 111.0(3) . . ?
F1 C19 S1 111.0(3) . . ?
F3 C19 S1 111.4(4) . . ?

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
C9 C1 C2 C3 0.2(5) . . . . ?
Hg C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C9 1.2(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C9 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C9 N1 C8 C7 -0.6(5) . . . . ?
Ag N1 C8 C7 175.2(3) . . . . ?
C6 C7 C8 N1 -0.3(6) . . . . ?
C8 N1 C9 C1 -179.6(3) . . . . ?
Ag N1 C9 C1 5.2(4) . . . . ?
C8 N1 C9 C5 0.9(5) . . . . ?
Ag N1 C9 C5 -174.4(2) . . . . ?
C2 C1 C9 N1 -178.8(3) . . . . ?
Hg C1 C9 N1 -0.8(4) . . . . ?
C2 C1 C9 C5 0.8(5) . . . . ?
Hg C1 C9 C5 178.7(2) . . . . ?
C4 C5 C9 N1 178.0(3) . . . . ?
C6 C5 C9 N1 -0.4(5) . . . . ?
C4 C5 C9 C1 -1.5(5) . . . . ?
C6 C5 C9 C1 -179.9(3) . . . . ?
C18 C10 C11 C12 -0.4(5) . . . . ?
Hg C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C18 -0.3(5) . . . . ?
C12 C13 C14 C15 178.6(4) . . . . ?
C18 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C16 -179.0(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C18 N2 C17 C16 1.3(5) . . . . ?
Ag N2 C17 C16 177.3(3) . . . . ?
C15 C16 C17 N2 0.0(6) . . . . ?
C17 N2 C18 C14 -1.9(5) . . . . ?
Ag N2 C18 C14 -177.3(2) . . . . ?
C17 N2 C18 C10 178.2(3) . . . . ?
Ag N2 C18 C10 2.7(4) . . . . ?
C15 C14 C18 N2 1.2(5) . . . . ?
C13 C14 C18 N2 -179.8(3) . . . . ?
C15 C14 C18 C10 -178.8(3) . . . . ?
C13 C14 C18 C10 0.2(5) . . . . ?
C11 C10 C18 N2 -179.9(3) . . . . ?
Hg C10 C18 N2 -2.0(4) . . . . ?
C11 C10 C18 C14 0.2(5) . . . . ?
Hg C10 C18 C14 178.1(2) . . . . ?
O3 S1 O1 Ag 74.8(3) . . . . ?
O2 S1 O1 Ag -61.9(3) . . . . ?
C19 S1 O1 Ag -173.4(2) . . . . ?
O3 S1 C19 F2 176.1(3) . . . . ?
O2 S1 C19 F2 -61.6(4) . . . . ?
O1 S1 C19 F2 57.6(4) . . . . ?
O3 S1 C19 F1 54.5(4) . . . . ?
O2 S1 C19 F1 176.8(4) . . . . ?
O1 S1 C19 F1 -64.0(4) . . . . ?
O3 S1 C19 F3 -65.1(4) . . . . ?
O2 S1 C19 F3 57.1(4) . . . . ?
O1 S1 C19 F3 176.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A O1 0.95 2.42 3.170(5) 135.2 . yes
C17 H17A O3 0.95 2.57 3.501(5) 166.3 . yes

_refine_diff_density_max         2.519
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1880071'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C24 H15 F6 Hg N3 O4 Pd'
_chemical_name_common            'C24 H15 F6 Hg N3 O4 Pd'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H15 F6 Hg N3 O4 Pd'
_chemical_formula_sum            'C24 H15 F6 Hg N3 O4 Pd'
_chemical_formula_weight         830.38

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   10.3169(2)
_cell_length_b                   13.0213(2)
_cell_length_c                   19.6309(3)
_cell_angle_alpha                77.8260(10)
_cell_angle_beta                 76.0280(10)
_cell_angle_gamma                88.7250(10)
_cell_volume                     2500.49(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29117
_cell_measurement_theta_min      2.0490
_cell_measurement_theta_max      31.2570

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    6.934
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40787
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8790
_reflns_number_gt                8066
_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       ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxt (Sheldrick, 2008)'
_computing_publication_material  'Shelxt (Sheldrick, 2008)'
_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)+(0.0222P)²+4.1602P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8790
_refine_ls_number_parameters     762
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_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 0.27070(2) 0.45681(2) -0.00437(2) 0.02034(5) Uani 1 1 d . . . . .
Pd1 Pd 0.28816(3) 0.24752(2) -0.00666(2) 0.01721(7) Uani 1 1 d . . . . .
F1A F 0.1385(10) 0.1659(5) -0.2211(5) 0.070(2) Uani 0.573(6) 1 d D U P A 1
F2A F 0.1867(6) 0.3228(4) -0.2276(2) 0.0525(16) Uani 0.573(6) 1 d D U P A 1
F3A F -0.0023(6) 0.2656(8) -0.1681(4) 0.089(2) Uani 0.573(6) 1 d D U P A 1
F1B F 0.1818(11) 0.1992(10) -0.2305(7) 0.070(3) Uani 0.427(6) 1 d D U P A 2
F2B F 0.0632(12) 0.3257(6) -0.1898(5) 0.070(2) Uani 0.427(6) 1 d D U P A 2
F3B F -0.0114(7) 0.1753(6) -0.1633(4) 0.059(2) Uani 0.427(6) 1 d D U P A 2
F4A F 0.4740(10) -0.0005(4) 0.1886(4) 0.070(2) Uani 0.710(11) 1 d D U P B 1
F5A F 0.3580(5) 0.1246(6) 0.2213(3) 0.0546(16) Uani 0.710(11) 1 d D U P B 1
F6A F 0.5570(7) 0.1574(7) 0.1562(5) 0.0486(18) Uani 0.710(11) 1 d D U P B 1
F4B F 0.5467(16) 0.0161(10) 0.1574(9) 0.055(3) Uani 0.290(11) 1 d D U P B 2
F5B F 0.3688(13) 0.0636(16) 0.2220(7) 0.073(3) Uani 0.290(11) 1 d D U P B 2
F6B F 0.531(2) 0.1722(14) 0.1713(14) 0.046(3) Uani 0.290(11) 1 d D U P B 2
O1A O 0.2005(3) 0.2828(2) -0.09062(14) 0.0248(6) Uani 1 1 d . . . . .
O2A O 0.1693(5) 0.1115(3) -0.0857(2) 0.0731(14) Uani 1 1 d . . . . .
O3A O 0.3782(3) 0.2142(2) 0.07605(14) 0.0219(6) Uani 1 1 d . . . . .
O4A O 0.3738(3) 0.0422(2) 0.07371(18) 0.0407(8) Uani 1 1 d . . . . .
N1A N 0.4667(3) 0.2821(2) -0.07859(16) 0.0189(7) Uani 1 1 d . . . . .
N2A N 0.1084(3) 0.2255(2) 0.06587(17) 0.0204(7) Uani 1 1 d . . . . .
N2S N 0.2498(4) 0.6850(3) 0.0006(2) 0.0377(9) Uani 1 1 d . . . . .
C1A C 0.4521(4) 0.4731(3) -0.0816(2) 0.0209(8) Uani 1 1 d . . . . .
C2A C 0.5123(4) 0.5701(3) -0.1115(2) 0.0273(9) Uani 1 1 d . . . . .
H2A H 0.470131 0.629252 -0.095562 0.033 Uiso 1 1 calc R U . . .
C3A C 0.6331(4) 0.5869(3) -0.1644(2) 0.0305(10) Uani 1 1 d . . . . .
H3A H 0.670194 0.656053 -0.183916 0.037 Uiso 1 1 calc R U . . .
C4A C 0.6966(4) 0.5029(3) -0.1875(2) 0.0277(9) Uani 1 1 d . . . . .
H4A H 0.778311 0.513918 -0.223387 0.033 Uiso 1 1 calc R U . . .
C5A C 0.6424(4) 0.4001(3) -0.1589(2) 0.0210(8) Uani 1 1 d . . . . .
C6A C 0.7077(4) 0.3127(3) -0.1816(2) 0.0245(9) Uani 1 1 d . . . . .
H6A H 0.790216 0.322462 -0.216886 0.029 Uiso 1 1 calc R U . . .
C7A C 0.6529(4) 0.2147(3) -0.1533(2) 0.0259(9) Uani 1 1 d . . . . .
H7A H 0.696416 0.155394 -0.168386 0.031 Uiso 1 1 calc R U . . .
C8A C 0.5315(4) 0.2023(3) -0.1015(2) 0.0245(9) Uani 1 1 d . . . . .
H8A H 0.493739 0.133407 -0.081913 0.029 Uiso 1 1 calc R U . . .
C9A C 0.5190(4) 0.3847(3) -0.1057(2) 0.0181(8) Uani 1 1 d . . . . .
C10A C 0.0874(4) 0.4137(3) 0.0687(2) 0.0209(8) Uani 1 1 d . . . . .
C11A C 0.0068(4) 0.4889(3) 0.0951(2) 0.0270(9) Uani 1 1 d . . . . .
H11A H 0.039260 0.559753 0.081647 0.032 Uiso 1 1 calc R U . . .
C12A C -0.1219(4) 0.4661(3) 0.1411(2) 0.0281(10) Uani 1 1 d . . . . .
H12A H -0.174981 0.520947 0.157065 0.034 Uiso 1 1 calc R U . . .
C13A C -0.1687(4) 0.3655(3) 0.1623(2) 0.0262(9) Uani 1 1 d . . . . .
H13A H -0.255320 0.349993 0.193299 0.031 Uiso 1 1 calc R U . . .
C14A C -0.0912(4) 0.2828(3) 0.1392(2) 0.0223(9) Uani 1 1 d . . . . .
C15A C -0.1362(4) 0.1768(3) 0.1628(2) 0.0267(9) Uani 1 1 d . . . . .
H15A H -0.220097 0.159479 0.196292 0.032 Uiso 1 1 calc R U . . .
C16A C -0.0610(4) 0.0993(3) 0.1384(2) 0.0302(10) Uani 1 1 d . . . . .
H16A H -0.090948 0.027877 0.154322 0.036 Uiso 1 1 calc R U . . .
C17A C 0.0617(4) 0.1275(3) 0.0891(2) 0.0267(9) Uani 1 1 d . . . . .
H17A H 0.114040 0.073512 0.071392 0.032 Uiso 1 1 calc R U . . .
C18A C 0.0369(4) 0.3077(3) 0.0907(2) 0.0199(8) Uani 1 1 d . . . . .
C19A C 0.1674(4) 0.2039(3) -0.1117(2) 0.0315(10) Uani 1 1 d . . . . .
C20A C 0.1145(5) 0.2351(4) -0.1796(3) 0.0451(13) Uani 1 1 d D . . . .
C21A C 0.3959(4) 0.1171(3) 0.0978(2) 0.0255(9) Uani 1 1 d . . . . .
C21S C 0.2373(4) 0.7723(4) 0.0009(2) 0.0313(10) Uani 1 1 d . . . . .
C22A C 0.4525(5) 0.0972(3) 0.1647(2) 0.0377(11) Uani 1 1 d D . . . .
C22S C 0.2214(6) 0.8831(4) 0.0009(3) 0.0504(14) Uani 1 1 d . . . . .
H22A H 0.251750 0.924164 -0.048279 0.076 Uiso 1 1 calc R U . . .
H22B H 0.274621 0.903791 0.031204 0.076 Uiso 1 1 calc R U . . .
H22C H 0.126965 0.896202 0.019806 0.076 Uiso 1 1 calc R U . . .
Hg2 Hg 0.24463(2) 0.45386(2) -0.50123(2) 0.02052(5) Uani 1 1 d . . . . .
Pd2 Pd 0.24402(3) 0.24221(2) -0.49519(2) 0.01713(7) Uani 1 1 d . . . . .
F1 F 0.6475(3) 0.1298(2) -0.67509(19) 0.0770(12) Uani 1 1 d D . . . .
F2 F 0.5406(3) 0.2596(3) -0.71765(14) 0.0637(9) Uani 1 1 d D . . . .
F3 F 0.6698(2) 0.2792(2) -0.65187(14) 0.0434(7) Uani 1 1 d D . . . .
F4 F -0.0606(3) 0.0478(2) -0.27347(15) 0.0575(8) Uani 1 1 d D . . . .
F5 F -0.1929(3) 0.0593(2) -0.34160(15) 0.0530(8) Uani 1 1 d D . . . .
F6 F -0.1404(3) 0.1964(2) -0.31025(17) 0.0646(10) Uani 1 1 d D . . . .
O1 O 0.4123(3) 0.2679(2) -0.57487(14) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.4289(3) 0.0943(2) -0.56940(18) 0.0485(9) Uani 1 1 d . . . . .
O3 O 0.0759(2) 0.2197(2) -0.41392(14) 0.0217(6) Uani 1 1 d . . . . .
O4 O 0.0616(4) 0.0522(3) -0.4218(2) 0.0687(13) Uani 1 1 d . . . . .
N1B N 0.3551(3) 0.2285(2) -0.42144(17) 0.0199(7) Uani 1 1 d . . . . .
N1S N 0.2382(4) 0.6865(3) -0.5069(2) 0.0415(10) Uani 1 1 d . . . . .
N2B N 0.1372(3) 0.2700(2) -0.57179(17) 0.0203(7) Uani 1 1 d . . . . .
C1 C 0.3600(4) 0.4185(3) -0.4259(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.4051(4) 0.4986(3) -0.4006(2) 0.0289(10) Uani 1 1 d . . . . .
H2 H 0.382262 0.568698 -0.417995 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4837(4) 0.4803(3) -0.3499(2) 0.0345(11) Uani 1 1 d . . . . .
H3 H 0.513563 0.537551 -0.334058 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5168(4) 0.3810(3) -0.3238(2) 0.0319(10) Uani 1 1 d . . . . .
H4 H 0.569524 0.369070 -0.289510 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4736(4) 0.2947(3) -0.3471(2) 0.0247(9) Uani 1 1 d . . . . .
C6 C 0.3942(4) 0.3139(3) -0.3988(2) 0.0198(8) Uani 1 1 d . . . . .
C7 C 0.3907(4) 0.1320(3) -0.3961(2) 0.0270(9) Uani 1 1 d . . . . .
H7 H 0.362449 0.075212 -0.413011 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4680(4) 0.1105(3) -0.3456(2) 0.0307(10) Uani 1 1 d . . . . .
H8 H 0.491780 0.040542 -0.328539 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5087(4) 0.1923(3) -0.3212(2) 0.0300(10) Uani 1 1 d . . . . .
H9 H 0.560814 0.179342 -0.286626 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1283(4) 0.4594(3) -0.5755(2) 0.0204(8) Uani 1 1 d . . . . .
C11 C 0.0798(4) 0.5546(3) -0.6039(2) 0.0246(9) Uani 1 1 d . . . . .
H11 H 0.101414 0.615897 -0.589418 0.030 Uiso 1 1 calc R U . . .
C11S C 0.2422(4) 0.7725(4) -0.5023(2) 0.0317(10) Uani 1 1 d . . . . .
C12 C -0.0004(4) 0.5641(3) -0.6535(2) 0.0250(9) Uani 1 1 d . . . . .
H12 H -0.035137 0.630239 -0.670204 0.030 Uiso 1 1 calc R U . . .
C12S C 0.2458(5) 0.8810(4) -0.4964(3) 0.0444(12) Uani 1 1 d . . . . .
H12B H 0.329864 0.915168 -0.526645 0.067 Uiso 1 1 calc R U . . .
H12C H 0.239474 0.884226 -0.446241 0.067 Uiso 1 1 calc R U . . .
H12D H 0.170471 0.917210 -0.512130 0.067 Uiso 1 1 calc R U . . .
C13 C -0.0279(4) 0.4787(3) -0.6774(2) 0.0224(9) Uani 1 1 d . . . . .
H13 H -0.081178 0.485571 -0.711282 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0220(4) 0.3790(3) -0.6521(2) 0.0204(8) Uani 1 1 d . . . . .
C15 C 0.0970(3) 0.3692(3) -0.5996(2) 0.0180(8) Uani 1 1 d . . . . .
C16 C 0.1106(4) 0.1878(3) -0.5965(2) 0.0280(9) Uani 1 1 d . . . . .
H16 H 0.139136 0.120862 -0.576375 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0426(4) 0.1950(3) -0.6508(2) 0.0317(10) Uani 1 1 d . . . . .
H17 H 0.028884 0.134721 -0.668647 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0036(4) 0.2898(3) -0.6777(2) 0.0262(9) Uani 1 1 d . . . . .
H18 H -0.052826 0.295951 -0.713463 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4630(4) 0.1856(3) -0.5942(2) 0.0245(9) Uani 1 1 d . . . . .
C20 C 0.5824(4) 0.2132(3) -0.6599(2) 0.0325(10) Uani 1 1 d D . . . .
C21 C 0.0274(4) 0.1271(3) -0.3958(2) 0.0273(9) Uani 1 1 d . . . . .
C22 C -0.0927(4) 0.1097(3) -0.3297(2) 0.0313(10) Uani 1 1 d 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 C10A 2.085(4) . ?
Hg1 C1A 2.087(4) . ?
Hg1 Pd1 2.7363(3) . ?
Hg1 N2S 2.995(4) . ?
Pd1 O3A 2.025(3) . ?
Pd1 N1A 2.026(3) . ?
Pd1 N2A 2.031(3) . ?
Pd1 O1A 2.032(3) . ?
F1A C20A 1.319(9) . ?
F2A C20A 1.410(7) . ?
F3A C20A 1.244(7) . ?
F1B C20A 1.243(11) . ?
F2B C20A 1.279(8) . ?
F3B C20A 1.462(8) . ?
F4A C22A 1.294(6) . ?
F5A C22A 1.393(7) . ?
F6A C22A 1.304(8) . ?
F4B C22A 1.426(11) . ?
F5B C22A 1.241(11) . ?
F6B C22A 1.327(15) . ?
O1A C19A 1.268(5) . ?
O2A C19A 1.206(5) . ?
O3A C21A 1.270(5) . ?
O4A C21A 1.219(5) . ?
N1A C8A 1.323(5) . ?
N1A C9A 1.398(5) . ?
N2A C17A 1.321(5) . ?
N2A C18A 1.391(5) . ?
N2S C21S 1.142(5) . ?
C1A C2A 1.367(5) . ?
C1A C9A 1.436(5) . ?
C2A C3A 1.403(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.367(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.409(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.408(5) . ?
C5A C9A 1.425(5) . ?
C6A C7A 1.356(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.398(6) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C10A C11A 1.374(5) . ?
C10A C18A 1.426(5) . ?
C11A C12A 1.411(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.351(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.413(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.411(6) . ?
C14A C18A 1.428(5) . ?
C15A C16A 1.356(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C19A C20A 1.534(6) . ?
C21A C22A 1.534(6) . ?
C21S C22S 1.449(7) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
Hg2 C1 2.086(4) . ?
Hg2 C10 2.090(4) . ?
Hg2 Pd2 2.7335(3) . ?
Hg2 N1S 3.008(4) . ?
Pd2 O1 2.017(3) . ?
Pd2 N1B 2.031(3) . ?
Pd2 O3 2.032(2) . ?
Pd2 N2B 2.039(3) . ?
F1 C20 1.314(5) . ?
F2 C20 1.330(5) . ?
F3 C20 1.318(5) . ?
F4 C22 1.329(5) . ?
F5 C22 1.328(5) . ?
F6 C22 1.315(5) . ?
O1 C19 1.271(5) . ?
O2 C19 1.211(5) . ?
O3 C21 1.262(5) . ?
O4 C21 1.202(5) . ?
N1B C7 1.329(5) . ?
N1B C6 1.383(5) . ?
N1S C11S 1.145(6) . ?
N2B C16 1.323(5) . ?
N2B C15 1.389(5) . ?
C1 C2 1.379(5) . ?
C1 C6 1.424(5) . ?
C2 C3 1.410(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(6) . ?
C4 H4 0.9500 . ?
C5 C9 1.396(6) . ?
C5 C6 1.432(5) . ?
C7 C8 1.397(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 C15 1.426(5) . ?
C11 C12 1.407(6) . ?
C11 H11 0.9500 . ?
C11S C12S 1.443(6) . ?
C12 C13 1.354(5) . ?
C12 H12 0.9500 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C13 C14 1.420(5) . ?
C13 H13 0.9500 . ?
C14 C18 1.413(5) . ?
C14 C15 1.416(5) . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.539(6) . ?
C21 C22 1.543(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
C10A Hg1 C1A 169.64(15) . . ?
C10A Hg1 Pd1 84.95(11) . . ?
C1A Hg1 Pd1 85.02(10) . . ?
C10A Hg1 N2S 94.36(13) . . ?
C1A Hg1 N2S 95.69(13) . . ?
Pd1 Hg1 N2S 179.09(7) . . ?
O3A Pd1 N1A 91.34(11) . . ?
O3A Pd1 N2A 88.75(11) . . ?
N1A Pd1 N2A 175.30(12) . . ?
O3A Pd1 O1A 178.99(11) . . ?
N1A Pd1 O1A 87.78(12) . . ?
N2A Pd1 O1A 92.08(12) . . ?
O3A Pd1 Hg1 93.62(7) . . ?
N1A Pd1 Hg1 87.77(9) . . ?
N2A Pd1 Hg1 87.53(9) . . ?
O1A Pd1 Hg1 85.84(7) . . ?
C19A O1A Pd1 114.8(3) . . ?
C21A O3A Pd1 114.8(2) . . ?
C8A N1A C9A 120.4(3) . . ?
C8A N1A Pd1 116.7(3) . . ?
C9A N1A Pd1 122.9(2) . . ?
C17A N2A C18A 120.9(3) . . ?
C17A N2A Pd1 116.2(3) . . ?
C18A N2A Pd1 122.9(2) . . ?
C21S N2S Hg1 176.8(4) . . ?
C2A C1A C9A 117.1(4) . . ?
C2A C1A Hg1 120.6(3) . . ?
C9A C1A Hg1 122.3(3) . . ?
C1A C2A C3A 123.7(4) . . ?
C1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C4A C3A C2A 119.3(4) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 120.8(4) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 121.3(4) . . ?
C6A C5A C9A 119.6(4) . . ?
C4A C5A C9A 119.0(3) . . ?
C7A C6A C5A 120.0(4) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C8A 119.0(4) . . ?
C6A C7A H7A 120.5 . . ?
C8A C7A H7A 120.5 . . ?
N1A C8A C7A 123.0(4) . . ?
N1A C8A H8A 118.5 . . ?
C7A C8A H8A 118.5 . . ?
N1A C9A C5A 117.9(3) . . ?
N1A C9A C1A 121.9(3) . . ?
C5A C9A C1A 120.1(3) . . ?
C11A C10A C18A 117.2(3) . . ?
C11A C10A Hg1 120.3(3) . . ?
C18A C10A Hg1 122.5(3) . . ?
C10A C11A C12A 123.3(4) . . ?
C10A C11A H11A 118.4 . . ?
C12A C11A H11A 118.4 . . ?
C13A C12A C11A 119.3(4) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C14A 121.2(4) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C15A C14A C13A 122.0(4) . . ?
C15A C14A C18A 119.2(4) . . ?
C13A C14A C18A 118.8(4) . . ?
C16A C15A C14A 120.7(4) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C15A C16A C17A 118.2(4) . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A H16A 120.9 . . ?
N2A C17A C16A 123.2(4) . . ?
N2A C17A H17A 118.4 . . ?
C16A C17A H17A 118.4 . . ?
N2A C18A C10A 122.1(3) . . ?
N2A C18A C14A 117.6(3) . . ?
C10A C18A C14A 120.2(3) . . ?
O2A C19A O1A 129.7(4) . . ?
O2A C19A C20A 117.6(4) . . ?
O1A C19A C20A 112.6(4) . . ?
F1B C20A F2B 121.4(8) . . ?
F3A C20A F1A 114.3(7) . . ?
F3A C20A F2A 102.9(6) . . ?
F1A C20A F2A 99.5(6) . . ?
F1B C20A F3B 101.3(7) . . ?
F2B C20A F3B 95.7(6) . . ?
F1B C20A C19A 112.5(8) . . ?
F3A C20A C19A 113.7(5) . . ?
F2B C20A C19A 116.1(5) . . ?
F1A C20A C19A 113.6(6) . . ?
F2A C20A C19A 111.4(4) . . ?
F3B C20A C19A 105.1(5) . . ?
O4A C21A O3A 129.6(4) . . ?
O4A C21A C22A 118.7(4) . . ?
O3A C21A C22A 111.8(3) . . ?
N2S C21S C22S 179.8(5) . . ?
F4A C22A F6A 111.8(6) . . ?
F5B C22A F6B 111.2(12) . . ?
F4A C22A F5A 103.9(5) . . ?
F6A C22A F5A 104.9(5) . . ?
F5B C22A F4B 105.4(8) . . ?
F6B C22A F4B 99.7(10) . . ?
F5B C22A C21A 114.4(8) . . ?
F4A C22A C21A 114.2(4) . . ?
F6A C22A C21A 112.2(6) . . ?
F6B C22A C21A 117.3(13) . . ?
F5A C22A C21A 108.9(4) . . ?
F4B C22A C21A 106.9(7) . . ?
C21S C22S H22A 109.5 . . ?
C21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
C1 Hg2 C10 169.45(15) . . ?
C1 Hg2 Pd2 84.73(11) . . ?
C10 Hg2 Pd2 84.72(10) . . ?
C1 Hg2 N1S 96.01(13) . . ?
C10 Hg2 N1S 94.54(13) . . ?
Pd2 Hg2 N1S 178.65(8) . . ?
O1 Pd2 N1B 89.97(12) . . ?
O1 Pd2 O3 178.43(10) . . ?
N1B Pd2 O3 89.16(11) . . ?
O1 Pd2 N2B 88.25(12) . . ?
N1B Pd2 N2B 174.86(12) . . ?
O3 Pd2 N2B 92.50(11) . . ?
O1 Pd2 Hg2 87.36(8) . . ?
N1B Pd2 Hg2 87.63(9) . . ?
O3 Pd2 Hg2 91.30(7) . . ?
N2B Pd2 Hg2 87.47(9) . . ?
C19 O1 Pd2 114.8(2) . . ?
C21 O3 Pd2 114.7(2) . . ?
C7 N1B C6 120.9(3) . . ?
C7 N1B Pd2 116.3(3) . . ?
C6 N1B Pd2 122.8(2) . . ?
C11S N1S Hg2 172.1(4) . . ?
C16 N2B C15 120.3(3) . . ?
C16 N2B Pd2 116.4(3) . . ?
C15 N2B Pd2 123.3(2) . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 Hg2 119.5(3) . . ?
C6 C1 Hg2 122.5(3) . . ?
C1 C2 C3 122.4(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C9 C5 C4 121.2(4) . . ?
C9 C5 C6 119.9(4) . . ?
C4 C5 C6 119.0(4) . . ?
N1B C6 C1 122.3(3) . . ?
N1B C6 C5 117.8(3) . . ?
C1 C6 C5 119.9(3) . . ?
N1B C7 C8 122.8(4) . . ?
N1B C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C5 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C5 C9 H9 120.0 . . ?
C11 C10 C15 117.5(4) . . ?
C11 C10 Hg2 119.4(3) . . ?
C15 C10 Hg2 123.1(3) . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N1S C11S C12S 179.4(6) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C18 C14 C15 119.7(3) . . ?
C18 C14 C13 121.2(4) . . ?
C15 C14 C13 119.0(3) . . ?
N2B C15 C14 118.4(3) . . ?
N2B C15 C10 121.3(3) . . ?
C14 C15 C10 120.3(3) . . ?
N2B C16 C17 123.1(4) . . ?
N2B C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C14 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C14 C18 H18 120.2 . . ?
O2 C19 O1 129.5(4) . . ?
O2 C19 C20 119.2(4) . . ?
O1 C19 C20 111.3(3) . . ?
F1 C20 F3 107.3(4) . . ?
F1 C20 F2 107.3(4) . . ?
F3 C20 F2 106.4(4) . . ?
F1 C20 C19 112.4(4) . . ?
F3 C20 C19 112.9(3) . . ?
F2 C20 C19 110.2(4) . . ?
O4 C21 O3 129.7(4) . . ?
O4 C21 C22 116.7(4) . . ?
O3 C21 C22 113.7(3) . . ?
F6 C22 F5 107.2(4) . . ?
F6 C22 F4 107.9(4) . . ?
F5 C22 F4 105.3(3) . . ?
F6 C22 C21 114.5(3) . . ?
F5 C22 C21 110.8(4) . . ?
F4 C22 C21 110.7(3) . . ?

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
C9A C1A C2A C3A 1.0(6) . . . . ?
Hg1 C1A C2A C3A -178.9(3) . . . . ?
C1A C2A C3A C4A -0.8(7) . . . . ?
C2A C3A C4A C5A -0.1(6) . . . . ?
C3A C4A C5A C6A -179.2(4) . . . . ?
C3A C4A C5A C9A 0.7(6) . . . . ?
C4A C5A C6A C7A -179.8(4) . . . . ?
C9A C5A C6A C7A 0.3(6) . . . . ?
C5A C6A C7A C8A 0.0(6) . . . . ?
C9A N1A C8A C7A -0.3(6) . . . . ?
Pd1 N1A C8A C7A 177.3(3) . . . . ?
C6A C7A C8A N1A 0.0(6) . . . . ?
C8A N1A C9A C5A 0.7(5) . . . . ?
Pd1 N1A C9A C5A -176.8(2) . . . . ?
C8A N1A C9A C1A -179.4(3) . . . . ?
Pd1 N1A C9A C1A 3.1(5) . . . . ?
C6A C5A C9A N1A -0.6(5) . . . . ?
C4A C5A C9A N1A 179.4(3) . . . . ?
C6A C5A C9A C1A 179.4(3) . . . . ?
C4A C5A C9A C1A -0.5(5) . . . . ?
C2A C1A C9A N1A 179.8(3) . . . . ?
Hg1 C1A C9A N1A -0.3(5) . . . . ?
C2A C1A C9A C5A -0.3(5) . . . . ?
Hg1 C1A C9A C5A 179.6(3) . . . . ?
C18A C10A C11A C12A -1.0(6) . . . . ?
Hg1 C10A C11A C12A 175.9(3) . . . . ?
C10A C11A C12A C13A 1.6(6) . . . . ?
C11A C12A C13A C14A 0.0(6) . . . . ?
C12A C13A C14A C15A 177.5(4) . . . . ?
C12A C13A C14A C18A -2.1(6) . . . . ?
C13A C14A C15A C16A 178.4(4) . . . . ?
C18A C14A C15A C16A -2.0(6) . . . . ?
C14A C15A C16A C17A -0.2(6) . . . . ?
C18A N2A C17A C16A 0.9(6) . . . . ?
Pd1 N2A C17A C16A -179.3(3) . . . . ?
C15A C16A C17A N2A 0.8(7) . . . . ?
C17A N2A C18A C10A 177.4(4) . . . . ?
Pd1 N2A C18A C10A -2.4(5) . . . . ?
C17A N2A C18A C14A -3.0(5) . . . . ?
Pd1 N2A C18A C14A 177.2(2) . . . . ?
C11A C10A C18A N2A 178.3(3) . . . . ?
Hg1 C10A C18A N2A 1.5(5) . . . . ?
C11A C10A C18A C14A -1.2(5) . . . . ?
Hg1 C10A C18A C14A -178.0(3) . . . . ?
C15A C14A C18A N2A 3.5(5) . . . . ?
C13A C14A C18A N2A -176.9(3) . . . . ?
C15A C14A C18A C10A -176.9(4) . . . . ?
C13A C14A C18A C10A 2.7(5) . . . . ?
Pd1 O1A C19A O2A 7.3(7) . . . . ?
Pd1 O1A C19A C20A -174.4(3) . . . . ?
O2A C19A C20A F1B -60.9(9) . . . . ?
O1A C19A C20A F1B 120.5(7) . . . . ?
O2A C19A C20A F3A 101.1(8) . . . . ?
O1A C19A C20A F3A -77.4(8) . . . . ?
O2A C19A C20A F2B 152.8(8) . . . . ?
O1A C19A C20A F2B -25.8(9) . . . . ?
O2A C19A C20A F1A -31.8(8) . . . . ?
O1A C19A C20A F1A 149.6(6) . . . . ?
O2A C19A C20A F2A -143.2(5) . . . . ?
O1A C19A C20A F2A 38.3(6) . . . . ?
O2A C19A C20A F3B 48.5(7) . . . . ?
O1A C19A C20A F3B -130.1(5) . . . . ?
Pd1 O3A C21A O4A 4.7(6) . . . . ?
Pd1 O3A C21A C22A -174.7(3) . . . . ?
O4A C21A C22A F5B -77.4(12) . . . . ?
O3A C21A C22A F5B 102.1(12) . . . . ?
O4A C21A C22A F4A 1.3(8) . . . . ?
O3A C21A C22A F4A -179.2(6) . . . . ?
O4A C21A C22A F6A 130.0(6) . . . . ?
O3A C21A C22A F6A -50.6(7) . . . . ?
O4A C21A C22A F6B 149.6(11) . . . . ?
O3A C21A C22A F6B -30.9(11) . . . . ?
O4A C21A C22A F5A -114.4(5) . . . . ?
O3A C21A C22A F5A 65.1(5) . . . . ?
O4A C21A C22A F4B 38.9(9) . . . . ?
O3A C21A C22A F4B -141.7(8) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
Hg2 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C9 179.1(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C7 N1B C6 C1 178.7(4) . . . . ?
Pd2 N1B C6 C1 -0.4(5) . . . . ?
C7 N1B C6 C5 -0.2(5) . . . . ?
Pd2 N1B C6 C5 -179.3(3) . . . . ?
C2 C1 C6 N1B -179.3(4) . . . . ?
Hg2 C1 C6 N1B 1.1(5) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
Hg2 C1 C6 C5 -179.9(3) . . . . ?
C9 C5 C6 N1B -0.1(6) . . . . ?
C4 C5 C6 N1B 179.0(4) . . . . ?
C9 C5 C6 C1 -179.1(4) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C6 N1B C7 C8 0.3(6) . . . . ?
Pd2 N1B C7 C8 179.5(3) . . . . ?
N1B C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C5 -0.4(6) . . . . ?
C4 C5 C9 C8 -178.7(4) . . . . ?
C6 C5 C9 C8 0.5(6) . . . . ?
C15 C10 C11 C12 1.5(6) . . . . ?
Hg2 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 -2.8(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C18 -178.6(4) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C16 N2B C15 C14 2.9(5) . . . . ?
Pd2 N2B C15 C14 -179.4(2) . . . . ?
C16 N2B C15 C10 -177.9(4) . . . . ?
Pd2 N2B C15 C10 -0.2(5) . . . . ?
C18 C14 C15 N2B -3.4(5) . . . . ?
C13 C14 C15 N2B 175.6(3) . . . . ?
C18 C14 C15 C10 177.4(3) . . . . ?
C13 C14 C15 C10 -3.6(5) . . . . ?
C11 C10 C15 N2B -177.5(3) . . . . ?
Hg2 C10 C15 N2B 3.3(5) . . . . ?
C11 C10 C15 C14 1.7(5) . . . . ?
Hg2 C10 C15 C14 -177.5(3) . . . . ?
C15 N2B C16 C17 0.2(6) . . . . ?
Pd2 N2B C16 C17 -177.7(3) . . . . ?
N2B C16 C17 C18 -2.8(7) . . . . ?
C16 C17 C18 C14 2.2(6) . . . . ?
C15 C14 C18 C17 0.9(6) . . . . ?
C13 C14 C18 C17 -178.1(4) . . . . ?
Pd2 O1 C19 O2 -4.1(6) . . . . ?
Pd2 O1 C19 C20 174.3(3) . . . . ?
O2 C19 C20 F1 -9.9(6) . . . . ?
O1 C19 C20 F1 171.5(4) . . . . ?
O2 C19 C20 F3 -131.4(4) . . . . ?
O1 C19 C20 F3 50.0(5) . . . . ?
O2 C19 C20 F2 109.7(5) . . . . ?
O1 C19 C20 F2 -68.8(5) . . . . ?
Pd2 O3 C21 O4 -4.5(7) . . . . ?
Pd2 O3 C21 C22 174.9(3) . . . . ?
O4 C21 C22 F6 -169.3(5) . . . . ?
O3 C21 C22 F6 11.2(6) . . . . ?
O4 C21 C22 F5 -48.0(6) . . . . ?
O3 C21 C22 F5 132.6(4) . . . . ?
O4 C21 C22 F4 68.4(6) . . . . ?
O3 C21 C22 F4 -111.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8A H8A O4A 0.95 2.63 3.282(5) 126.0 2_655 yes
C16A H16A F1A 0.95 2.58 3.513(8) 165.7 2 yes
C22S H22A F4B 0.98 2.60 3.46(2) 146.5 2_665 yes
C22S H22A O2A 0.98 2.58 3.204(6) 121.4 1_565 yes
C22S H22B O4A 0.98 2.47 3.359(6) 150.2 1_565 yes
C12S H12B O2 0.98 2.46 3.253(6) 137.7 1_565 yes

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_Ligand_1
_database_code_depnum_ccdc_archive 'CCDC 1984389'
loop_
_audit_author_name
_audit_author_address
'Saravanan Raju'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.10 Report
RESPONSE: The structure contains Hg. An absorption correction was carried 
out but there are still some residual peaks near the heavy atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Hg'
_chemical_formula_sum            'C20 H14 Hg'
_chemical_formula_weight         454.90

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'

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

_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'

_cell_length_a                   4.78920(10)
_cell_length_b                   11.4477(3)
_cell_length_c                   25.3709(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.263(2)
_cell_angle_gamma                90
_cell_volume                     1390.95(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11046
_cell_measurement_theta_min      2.3880
_cell_measurement_theta_max      31.2470

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    11.054
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19566
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         31.217
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4194
_reflns_number_gt                3604
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_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)+(0.0384P)²+4.2749P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4194
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Hg Hg 0.57580(3) 0.41735(2) 0.63057(2) 0.02005(6) Uani 1 1 d . . . . .
C1 C 0.4129(9) 0.5809(3) 0.64722(17) 0.0200(8) Uani 1 1 d . . . . .
C2 C 0.2041(9) 0.6337(4) 0.61795(16) 0.0214(8) Uani 1 1 d . . . . .
H2A H 0.111771 0.590435 0.591081 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1258(9) 0.7502(4) 0.62725(16) 0.0243(8) Uani 1 1 d . . . . .
H3A H -0.017060 0.784594 0.606297 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2523(9) 0.8152(3) 0.66609(17) 0.0222(8) Uani 1 1 d . . . . .
H4A H 0.197394 0.893848 0.671853 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4646(8) 0.7644(4) 0.69743(16) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.6045(10) 0.8266(4) 0.73794(18) 0.0265(9) Uani 1 1 d . . . . .
H6A H 0.557784 0.905649 0.745064 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8081(10) 0.7714(4) 0.76674(18) 0.0288(9) Uani 1 1 d . . . . .
H7A H 0.905730 0.811299 0.793986 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8692(10) 0.6530(4) 0.75478(18) 0.0286(9) Uani 1 1 d . . . . .
H8A H 1.010784 0.615186 0.774837 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7440(8) 0.5929(3) 0.71815(15) 0.0178(7) Uani 1 1 d . . . . .
H9A H 0.791834 0.513432 0.712234 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5420(8) 0.6460(4) 0.68828(16) 0.0202(8) Uani 1 1 d . . . . .
C11 C 0.7500(9) 0.2581(4) 0.60958(16) 0.0217(7) Uani 1 1 d . . . . .
C12 C 0.6759(9) 0.1506(4) 0.63006(17) 0.0234(8) Uani 1 1 d . . . . .
H12A H 0.539440 0.146808 0.657062 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7994(10) 0.0460(4) 0.61157(18) 0.0258(9) Uani 1 1 d . . . . .
H13A H 0.742235 -0.026747 0.625937 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9984(9) 0.0482(4) 0.57363(18) 0.0252(9) Uani 1 1 d . . . . .
H14A H 1.081872 -0.022495 0.561994 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0812(8) 0.1568(4) 0.55140(16) 0.0199(7) Uani 1 1 d . . . . .
C16 C 1.2852(9) 0.1659(4) 0.51092(17) 0.0253(9) Uani 1 1 d . . . . .
H16A H 1.376104 0.098044 0.497995 0.030 Uiso 1 1 calc R U . . .
C17 C 1.3486(10) 0.2734(4) 0.49089(18) 0.0277(9) Uani 1 1 d . . . . .
H17A H 1.484137 0.281484 0.463904 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2104(9) 0.3715(4) 0.51086(18) 0.0259(9) Uani 1 1 d . . . . .
H18A H 1.254379 0.445636 0.496241 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0224(8) 0.3675(3) 0.54880(14) 0.0145(6) Uani 1 1 d . . . . .
H19A H 0.935803 0.436706 0.561313 0.017 Uiso 1 1 calc R U . . .
C20 C 0.9563(8) 0.2612(3) 0.56946(15) 0.0188(7) Uani 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
Hg C1 2.073(4) . ?
Hg C11 2.076(4) . ?
C1 C2 1.382(6) . ?
C1 C10 1.420(6) . ?
C2 C3 1.406(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.413(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(6) . ?
C5 C10 1.424(6) . ?
C6 C7 1.370(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.420(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.301(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(6) . ?
C9 H9A 0.9500 . ?
C11 C12 1.382(6) . ?
C11 C20 1.422(6) . ?
C12 C13 1.416(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.358(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.422(6) . ?
C14 H14A 0.9500 . ?
C15 C20 1.414(5) . ?
C15 C16 1.425(6) . ?
C16 C17 1.366(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.322(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.363(5) . ?
C19 H19A 0.9500 . ?

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
C1 Hg C11 176.35(16) . . ?
C2 C1 C10 118.5(4) . . ?
C2 C1 Hg 123.9(3) . . ?
C10 C1 Hg 117.4(3) . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 C10 119.1(4) . . ?
C6 C5 C10 118.3(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 H7A 120.9 . . ?
C9 C8 C7 124.2(4) . . ?
C9 C8 H8A 117.9 . . ?
C7 C8 H8A 117.9 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C9 C10 C1 118.5(4) . . ?
C9 C10 C5 121.1(4) . . ?
C1 C10 C5 120.4(4) . . ?
C12 C11 C20 118.1(4) . . ?
C12 C11 Hg 125.5(3) . . ?
C20 C11 Hg 116.3(3) . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C20 C15 C14 119.4(4) . . ?
C20 C15 C16 117.7(4) . . ?
C14 C15 C16 122.9(4) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C19 C18 C17 124.1(4) . . ?
C19 C18 H18A 118.0 . . ?
C17 C18 H18A 118.0 . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
C19 C20 C15 122.0(4) . . ?
C19 C20 C11 117.5(4) . . ?
C15 C20 C11 120.5(4) . . ?

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
C10 C1 C2 C3 1.9(6) . . . . ?
Hg C1 C2 C3 -172.2(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C3 C4 C5 C10 -0.4(6) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
C10 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C1 177.9(4) . . . . ?
C8 C9 C10 C5 -1.2(6) . . . . ?
C2 C1 C10 C9 178.4(4) . . . . ?
Hg C1 C10 C9 -7.1(5) . . . . ?
C2 C1 C10 C5 -2.5(6) . . . . ?
Hg C1 C10 C5 172.0(3) . . . . ?
C4 C5 C10 C9 -179.1(4) . . . . ?
C6 C5 C10 C9 0.8(6) . . . . ?
C4 C5 C10 C1 1.7(6) . . . . ?
C6 C5 C10 C1 -178.4(4) . . . . ?
C20 C11 C12 C13 -0.4(6) . . . . ?
Hg C11 C12 C13 177.4(3) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C20 0.5(6) . . . . ?
C13 C14 C15 C16 -179.0(4) . . . . ?
C20 C15 C16 C17 -0.9(6) . . . . ?
C14 C15 C16 C17 178.6(4) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C15 -0.3(6) . . . . ?
C18 C19 C20 C11 -178.9(4) . . . . ?
C14 C15 C20 C19 -178.4(4) . . . . ?
C16 C15 C20 C19 1.1(6) . . . . ?
C14 C15 C20 C11 0.1(6) . . . . ?
C16 C15 C20 C11 179.6(4) . . . . ?
C12 C11 C20 C19 178.5(4) . . . . ?
Hg C11 C20 C19 0.5(5) . . . . ?
C12 C11 C20 C15 -0.1(6) . . . . ?
Hg C11 C20 C15 -178.2(3) . . . . ?

_refine_diff_density_max         3.942
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.181

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1880072'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C26 H26 F6 N2 O7 Pd2 S2'
_chemical_name_common            'C26 H26 F6 N2 O7 Pd2 S2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 F6 N2 O6 Pd2 S2, H2 O '
_chemical_formula_sum            'C26 H26 F6 N2 O7 Pd2 S2'
_chemical_formula_weight         869.41

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.3384(2)
_cell_length_b                   12.3380(2)
_cell_length_c                   20.3411(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.209(2)
_cell_angle_gamma                90
_cell_volume                     3064.82(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28929
_cell_measurement_theta_min      1.9510
_cell_measurement_theta_max      31.1520

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48270
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8204
_reflns_number_gt                7543
_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       ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0213P)²+2.8091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8204
_refine_ls_number_parameters     470
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.108
_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
Pd1 Pd 0.79738(2) 0.32793(2) 0.44185(2) 0.01255(4) Uani 1 1 d . . . . .
Pd2 Pd 0.71682(2) 0.15836(2) 0.35302(2) 0.01193(4) Uani 1 1 d . . . . .
S1 S 0.66346(4) 0.35973(4) 0.50393(2) 0.01641(9) Uani 1 1 d . . . . .
S2 S 0.64135(4) 0.24408(4) 0.26022(2) 0.01625(9) Uani 1 1 d . . . . .
F1 F 0.64876(13) 0.60199(11) 0.29057(7) 0.0419(4) Uani 1 1 d . . . . .
F2 F 0.61723(12) 0.66656(12) 0.38451(8) 0.0417(4) Uani 1 1 d . . . . .
F3 F 0.74977(12) 0.72837(10) 0.33791(7) 0.0353(3) Uani 1 1 d . . . . .
F4 F 0.3527(9) -0.0132(6) 0.4220(7) 0.043(2) Uani 0.358(9) 1 d D U P A 1
F5 F 0.3243(6) 0.1303(11) 0.3648(5) 0.054(2) Uani 0.358(9) 1 d D U P A 1
F6 F 0.4059(7) 0.1394(10) 0.4641(5) 0.053(3) Uani 0.358(9) 1 d D U P A 1
F4A F 0.3279(7) 0.0014(6) 0.3996(5) 0.038(2) Uani 0.428(10) 1 d D U P A 2
F5A F 0.3494(5) 0.1723(5) 0.3975(7) 0.052(2) Uani 0.428(10) 1 d D U P A 2
F6A F 0.4226(5) 0.0799(11) 0.4802(2) 0.052(2) Uani 0.428(10) 1 d D U P A 2
F4B F 0.3065(6) 0.0581(15) 0.3699(7) 0.053(3) Uani 0.215(6) 1 d D U P A 3
F5B F 0.3773(10) 0.1791(7) 0.4345(8) 0.033(2) Uani 0.215(6) 1 d D U P A 3
F6B F 0.3954(11) 0.0168(10) 0.4652(7) 0.052(3) Uani 0.215(6) 1 d D U P A 3
O1 O 0.73192(11) 0.45770(10) 0.37976(6) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.85392(13) 0.58381(13) 0.42328(9) 0.0400(4) Uani 1 1 d . . . . .
O3 O 0.56567(10) 0.14966(10) 0.39099(7) 0.0178(3) Uani 1 1 d . . . . .
O4 O 0.51754(12) -0.01771(12) 0.35293(8) 0.0311(3) Uani 1 1 d . . . . .
O5 O 0.68787(12) 0.45442(12) 0.54820(7) 0.0265(3) Uani 1 1 d . . . . .
O6 O 0.60877(13) 0.17049(11) 0.20378(7) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.78861(12) 0.06127(12) 0.43094(7) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.93442(12) 0.30925(12) 0.39440(7) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.85737(14) 0.21108(14) 0.50367(9) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.91527(15) 0.24295(16) 0.56356(9) 0.0201(4) Uani 1 1 d . . . . .
H2 H 0.926245 0.318125 0.572176 0.024 Uiso 1 1 calc R U . . .
C3 C 0.95864(17) 0.16774(17) 0.61238(10) 0.0232(4) Uani 1 1 d . . . . .
H3 H 0.998194 0.192479 0.653114 0.028 Uiso 1 1 calc R U . . .
C4 C 0.94387(16) 0.05891(16) 0.60118(9) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.971442 0.008252 0.634596 0.025 Uiso 1 1 calc R U . . .
C5 C 0.88768(14) 0.02211(15) 0.53998(9) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.84377(14) 0.09834(14) 0.49071(8) 0.0138(3) Uani 1 1 d . . . . .
C7 C 0.77730(15) -0.04435(14) 0.42032(9) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.738952 -0.067924 0.378959 0.022 Uiso 1 1 calc R U . . .
C8 C 0.81883(16) -0.12315(15) 0.46680(10) 0.0211(4) Uani 1 1 d . . . . .
H8 H 0.809180 -0.198123 0.457039 0.025 Uiso 1 1 calc R U . . .
C9 C 0.87335(16) -0.08976(15) 0.52628(9) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.901831 -0.141733 0.558663 0.024 Uiso 1 1 calc R U . . .
C10 C 0.85924(14) 0.16607(14) 0.31800(9) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.87575(15) 0.09682(15) 0.26713(9) 0.0182(4) Uani 1 1 d . . . . .
H11 H 0.818773 0.048342 0.250080 0.022 Uiso 1 1 calc R U . . .
C12 C 0.97458(16) 0.09552(16) 0.23949(9) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.983146 0.046630 0.204521 0.026 Uiso 1 1 calc R U . . .
C13 C 1.05763(16) 0.16439(16) 0.26297(10) 0.0216(4) Uani 1 1 d . . . . .
H13 H 1.123926 0.163207 0.244285 0.026 Uiso 1 1 calc R U . . .
C14 C 1.04557(15) 0.23776(15) 0.31513(9) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.94563(14) 0.23849(14) 0.34291(8) 0.0144(3) Uani 1 1 d . . . . .
C16 C 1.01771(15) 0.37262(15) 0.41835(10) 0.0199(4) Uani 1 1 d . . . . .
H16 H 1.009251 0.418634 0.454719 0.024 Uiso 1 1 calc R U . . .
C17 C 1.11742(16) 0.37540(16) 0.39295(10) 0.0229(4) Uani 1 1 d . . . . .
H17 H 1.174614 0.422477 0.411568 0.027 Uiso 1 1 calc R U . . .
C18 C 1.13083(16) 0.30921(16) 0.34097(10) 0.0215(4) Uani 1 1 d . . . . .
H18 H 1.197054 0.311093 0.322229 0.026 Uiso 1 1 calc R U . . .
C19 C 0.77151(16) 0.55218(15) 0.38829(10) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.69637(18) 0.63778(16) 0.34943(10) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.50412(15) 0.06639(15) 0.38155(9) 0.0184(3) Uani 1 1 d D . . . .
C22 C 0.39791(16) 0.08012(16) 0.41224(10) 0.0241(4) Uani 1 1 d D . . . .
C23 C 0.62718(17) 0.24854(17) 0.55143(10) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.603157 0.187897 0.521776 0.035 Uiso 1 1 calc R U . . .
H23B H 0.567512 0.269929 0.575751 0.035 Uiso 1 1 calc R U . . .
H23C H 0.690791 0.226298 0.583024 0.035 Uiso 1 1 calc R U . . .
C24 C 0.53661(15) 0.38378(16) 0.45303(10) 0.0216(4) Uani 1 1 d . . . . .
H24A H 0.543136 0.447594 0.425182 0.032 Uiso 1 1 calc R U . . .
H24B H 0.479613 0.396509 0.481123 0.032 Uiso 1 1 calc R U . . .
H24C H 0.517002 0.320525 0.424681 0.032 Uiso 1 1 calc R U . . .
C25 C 0.52576(17) 0.32043(17) 0.27498(10) 0.0250(4) Uani 1 1 d . . . . .
H25A H 0.473199 0.272733 0.292531 0.037 Uiso 1 1 calc R U . . .
H25B H 0.491206 0.353068 0.233275 0.037 Uiso 1 1 calc R U . . .
H25C H 0.548892 0.377744 0.307310 0.037 Uiso 1 1 calc R U . . .
C26 C 0.72302(17) 0.34843(16) 0.23257(10) 0.0226(4) Uani 1 1 d . . . . .
H26A H 0.748082 0.397276 0.269626 0.034 Uiso 1 1 calc R U . . .
H26B H 0.679521 0.389352 0.196812 0.034 Uiso 1 1 calc R U . . .
H26C H 0.786527 0.316285 0.216002 0.034 Uiso 1 1 calc R U . . .
O7 O 0.65021(13) -0.04605(12) 0.17268(8) 0.0292(3) Uani 1 1 d G . . . .
H7A H 0.630307 0.009021 0.194781 0.044 Uiso 1 1 d G U . . .
H7B H 0.661196 -0.018951 0.134650 0.044 Uiso 1 1 d G 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
Pd1 C1 1.9855(17) . ?
Pd1 N2 2.0760(15) . ?
Pd1 O1 2.1258(13) . ?
Pd1 S1 2.2527(5) . ?
Pd1 Pd2 2.84903(18) . ?
Pd2 C10 1.9904(18) . ?
Pd2 N1 2.0811(14) . ?
Pd2 O3 2.1208(13) . ?
Pd2 S2 2.2464(4) . ?
S1 O5 1.4795(14) . ?
S1 C23 1.772(2) . ?
S1 C24 1.7740(19) . ?
S2 O6 1.4739(14) . ?
S2 C25 1.770(2) . ?
S2 C26 1.775(2) . ?
F1 C20 1.331(2) . ?
F2 C20 1.337(2) . ?
F3 C20 1.335(2) . ?
F4 C22 1.307(7) . ?
F5 C22 1.374(5) . ?
F6 C22 1.276(5) . ?
F4A C22 1.301(6) . ?
F5A C22 1.300(5) . ?
F6A C22 1.373(5) . ?
F4B C22 1.345(7) . ?
F5B C22 1.339(8) . ?
F6B C22 1.334(7) . ?
O1 C19 1.266(2) . ?
O2 C19 1.219(2) . ?
O3 C21 1.276(2) . ?
O4 C21 1.213(2) . ?
N1 C7 1.325(2) . ?
N1 C6 1.383(2) . ?
N2 C16 1.327(2) . ?
N2 C15 1.386(2) . ?
C1 C2 1.379(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.408(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C4 H4 0.9500 . ?
C5 C9 1.414(3) . ?
C5 C6 1.424(2) . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.361(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.379(2) . ?
C10 C15 1.427(2) . ?
C11 C12 1.414(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.415(3) . ?
C14 C15 1.428(2) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.546(3) . ?
C21 C22 1.539(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 H7A 0.8692 . ?
O7 H7B 0.8709 . ?

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
C1 Pd1 N2 87.65(6) . . ?
C1 Pd1 O1 177.19(6) . . ?
N2 Pd1 O1 94.19(5) . . ?
C1 Pd1 S1 90.48(5) . . ?
N2 Pd1 S1 172.41(4) . . ?
O1 Pd1 S1 87.42(4) . . ?
C1 Pd1 Pd2 86.17(5) . . ?
N2 Pd1 Pd2 81.79(4) . . ?
O1 Pd1 Pd2 96.19(4) . . ?
S1 Pd1 Pd2 105.429(12) . . ?
C10 Pd2 N1 89.92(6) . . ?
C10 Pd2 O3 179.58(6) . . ?
N1 Pd2 O3 89.67(5) . . ?
C10 Pd2 S2 87.60(5) . . ?
N1 Pd2 S2 172.41(4) . . ?
O3 Pd2 S2 92.82(4) . . ?
C10 Pd2 Pd1 86.91(5) . . ?
N1 Pd2 Pd1 82.40(4) . . ?
O3 Pd2 Pd1 92.95(3) . . ?
S2 Pd2 Pd1 104.620(12) . . ?
O5 S1 C23 108.96(9) . . ?
O5 S1 C24 108.00(9) . . ?
C23 S1 C24 100.20(10) . . ?
O5 S1 Pd1 112.14(6) . . ?
C23 S1 Pd1 115.69(7) . . ?
C24 S1 Pd1 111.01(7) . . ?
O6 S2 C25 108.86(10) . . ?
O6 S2 C26 107.70(9) . . ?
C25 S2 C26 100.10(10) . . ?
O6 S2 Pd2 113.50(6) . . ?
C25 S2 Pd2 110.82(7) . . ?
C26 S2 Pd2 114.94(7) . . ?
C19 O1 Pd1 120.37(12) . . ?
C21 O3 Pd2 121.43(12) . . ?
C7 N1 C6 119.71(15) . . ?
C7 N1 Pd2 114.74(12) . . ?
C6 N1 Pd2 125.55(12) . . ?
C16 N2 C15 119.54(16) . . ?
C16 N2 Pd1 113.79(12) . . ?
C15 N2 Pd1 126.67(12) . . ?
C2 C1 C6 118.40(16) . . ?
C2 C1 Pd1 116.87(14) . . ?
C6 C1 Pd1 124.73(13) . . ?
C1 C2 C3 122.15(18) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 120.05(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.95(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C9 121.32(17) . . ?
C4 C5 C6 119.88(17) . . ?
C9 C5 C6 118.80(16) . . ?
N1 C6 C1 121.12(15) . . ?
N1 C6 C5 119.35(16) . . ?
C1 C6 C5 119.53(16) . . ?
N1 C7 C8 123.54(17) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.45(17) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C5 120.16(17) . . ?
C8 C9 H9 119.9 . . ?
C5 C9 H9 119.9 . . ?
C11 C10 C15 118.13(16) . . ?
C11 C10 Pd2 118.12(13) . . ?
C15 C10 Pd2 123.75(13) . . ?
C10 C11 C12 122.23(17) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 120.08(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.37(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C18 C14 C13 121.57(17) . . ?
C18 C14 C15 119.17(17) . . ?
C13 C14 C15 119.26(17) . . ?
N2 C15 C10 120.85(16) . . ?
N2 C15 C14 119.22(16) . . ?
C10 C15 C14 119.93(16) . . ?
N2 C16 C17 123.62(18) . . ?
N2 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 118.75(18) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C14 119.65(18) . . ?
C17 C18 H18 120.2 . . ?
C14 C18 H18 120.2 . . ?
O2 C19 O1 130.39(18) . . ?
O2 C19 C20 117.97(17) . . ?
O1 C19 C20 111.56(16) . . ?
F1 C20 F3 106.58(16) . . ?
F1 C20 F2 107.82(18) . . ?
F3 C20 F2 106.72(16) . . ?
F1 C20 C19 112.86(16) . . ?
F3 C20 C19 112.75(17) . . ?
F2 C20 C19 109.80(16) . . ?
O4 C21 O3 129.95(18) . . ?
O4 C21 C22 118.13(17) . . ?
O3 C21 C22 111.92(16) . . ?
F5A C22 F4A 109.7(4) . . ?
F6 C22 F4 111.4(6) . . ?
F6B C22 F5B 103.5(7) . . ?
F6B C22 F4B 106.5(9) . . ?
F5B C22 F4B 102.6(7) . . ?
F5A C22 F6A 105.2(5) . . ?
F4A C22 F6A 104.1(5) . . ?
F6 C22 F5 106.6(6) . . ?
F4 C22 F5 104.5(5) . . ?
F6 C22 C21 115.4(3) . . ?
F5A C22 C21 113.2(3) . . ?
F4A C22 C21 114.6(4) . . ?
F4 C22 C21 111.8(5) . . ?
F6B C22 C21 112.4(4) . . ?
F5B C22 C21 116.8(4) . . ?
F4B C22 C21 113.8(5) . . ?
F6A C22 C21 109.2(3) . . ?
F5 C22 C21 106.3(3) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H7A O7 H7B 104.5 . . ?

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
C6 C1 C2 C3 -1.5(3) . . . . ?
Pd1 C1 C2 C3 177.86(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 C9 178.48(18) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C7 N1 C6 C1 179.98(16) . . . . ?
Pd2 N1 C6 C1 -0.8(2) . . . . ?
C7 N1 C6 C5 0.0(2) . . . . ?
Pd2 N1 C6 C5 179.23(12) . . . . ?
C2 C1 C6 N1 -178.54(16) . . . . ?
Pd1 C1 C6 N1 2.2(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
Pd1 C1 C6 C5 -177.91(13) . . . . ?
C4 C5 C6 N1 -179.86(16) . . . . ?
C9 C5 C6 N1 -0.1(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C9 C5 C6 C1 179.96(16) . . . . ?
C6 N1 C7 C8 -0.2(3) . . . . ?
Pd2 N1 C7 C8 -179.43(15) . . . . ?
N1 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C5 -0.4(3) . . . . ?
C4 C5 C9 C8 -179.97(18) . . . . ?
C6 C5 C9 C8 0.3(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
Pd2 C10 C11 C12 -179.34(14) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C18 179.25(18) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C16 N2 C15 C10 177.31(16) . . . . ?
Pd1 N2 C15 C10 -1.8(2) . . . . ?
C16 N2 C15 C14 -2.1(2) . . . . ?
Pd1 N2 C15 C14 178.81(12) . . . . ?
C11 C10 C15 N2 -179.35(16) . . . . ?
Pd2 C10 C15 N2 0.1(2) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
Pd2 C10 C15 C14 179.44(12) . . . . ?
C18 C14 C15 N2 0.1(2) . . . . ?
C13 C14 C15 N2 179.21(16) . . . . ?
C18 C14 C15 C10 -179.25(16) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 N2 C16 C17 2.3(3) . . . . ?
Pd1 N2 C16 C17 -178.50(15) . . . . ?
N2 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C14 -1.6(3) . . . . ?
C13 C14 C18 C17 -177.36(18) . . . . ?
C15 C14 C18 C17 1.7(3) . . . . ?
Pd1 O1 C19 O2 9.7(3) . . . . ?
Pd1 O1 C19 C20 -166.92(12) . . . . ?
O2 C19 C20 F1 145.8(2) . . . . ?
O1 C19 C20 F1 -37.1(2) . . . . ?
O2 C19 C20 F3 25.0(3) . . . . ?
O1 C19 C20 F3 -157.96(17) . . . . ?
O2 C19 C20 F2 -93.9(2) . . . . ?
O1 C19 C20 F2 83.2(2) . . . . ?
Pd2 O3 C21 O4 1.2(3) . . . . ?
Pd2 O3 C21 C22 -178.59(11) . . . . ?
O4 C21 C22 F6 149.4(8) . . . . ?
O3 C21 C22 F6 -30.7(9) . . . . ?
O4 C21 C22 F5A -132.0(7) . . . . ?
O3 C21 C22 F5A 47.9(7) . . . . ?
O4 C21 C22 F4A -5.2(6) . . . . ?
O3 C21 C22 F4A 174.7(5) . . . . ?
O4 C21 C22 F4 20.8(7) . . . . ?
O3 C21 C22 F4 -159.3(6) . . . . ?
O4 C21 C22 F6B 70.4(9) . . . . ?
O3 C21 C22 F6B -109.7(9) . . . . ?
O4 C21 C22 F5B -170.1(8) . . . . ?
O3 C21 C22 F5B 9.7(8) . . . . ?
O4 C21 C22 F4B -50.8(10) . . . . ?
O3 C21 C22 F4B 129.1(10) . . . . ?
O4 C21 C22 F6A 111.2(6) . . . . ?
O3 C21 C22 F6A -69.0(6) . . . . ?
O4 C21 C22 F5 -92.6(7) . . . . ?
O3 C21 C22 F5 87.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 F3 0.95 2.59 3.212(2) 123.1 1_545 yes
C17 H17 O5 0.95 2.34 3.285(2) 176.4 3_766 yes
C23 H23A F4 0.98 2.46 2.957(8) 110.8 3_656 yes
C23 H23A F6A 0.98 2.63 3.429(9) 138.8 . yes
C23 H23A F6B 0.98 2.54 3.299(14) 134.3 3_656 yes
C24 H24A O1 0.98 2.63 3.144(2) 113.0 . yes
C24 H24C F5B 0.98 2.48 3.189(10) 128.9 . yes
C24 H24C O3 0.98 2.32 3.193(2) 147.6 . yes
C25 H25A O3 0.98 2.64 3.149(2) 112.6 . yes
C25 H25B O4 0.98 2.36 3.263(2) 152.7 2_655 yes
C26 H26A O1 0.98 2.40 3.271(2) 148.3 . yes
C26 H26B F4A 0.98 2.39 3.271(7) 149.3 2_655 yes
C26 H26B F4B 0.98 2.51 3.310(11) 139.3 2_655 yes

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1880070'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: This structure is non-merohedrally twinned and also has whole cation
disorder which results in a higher than normal wR2 value.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C20 H12 Au F6 Hg N2 O6 S2, 3(C18 H12 Au Hg N2), 2(C F3 O3 S)
;
_chemical_formula_sum            'C76 H48 Au4 F12 Hg4 N8 O12 S4'
_chemical_formula_weight         3211.69

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'

_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                   12.8571(9)
_cell_length_b                   13.1664(7)
_cell_length_c                   14.4650(7)
_cell_angle_alpha                65.490(5)
_cell_angle_beta                 65.606(6)
_cell_angle_gamma                78.756(5)
_cell_volume                     2028.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14810
_cell_measurement_theta_min      1.8640
_cell_measurement_theta_max      30.0440

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    14.939
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.00360
_exptl_absorpt_correction_T_max  0.01862
_exptl_absorpt_process_details   
;
3(C18 H12 Au Hg N2), C2 Au F6 Hg O6 S2, 2(C9 H6 N), 2(C F3 O3 S)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54513
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_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         1.884
_diffrn_reflns_theta_max         31.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11997
_reflns_number_gt                7741
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.1000P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11997
_refine_ls_number_parameters     564
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.1489
_refine_ls_wR_factor_ref         0.3948
_refine_ls_wR_factor_gt          0.3726
_refine_ls_goodness_of_fit_ref   2.067
_refine_ls_restrained_S_all      2.009
_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 0.43600(11) 0.58526(9) 0.73942(9) 0.0659(4) Uani 1 1 d D . . . .
Au1 Au 0.59532(14) 0.42899(13) 0.73530(10) 0.0853(5) Uani 1 1 d D . . . .
C1A C 0.5500(8) 0.6961(8) 0.5902(7) 0.046(4) Uani 1 1 d G . . . .
C2A C 0.5126(9) 0.8057(9) 0.5471(9) 0.051(5) Uani 1 1 d G . . . .
H2AA H 0.435670 0.827631 0.580144 0.061 Uiso 1 1 calc R U . . .
C3A C 0.5878(12) 0.8832(7) 0.4558(9) 0.061(5) Uani 1 1 d G . . . .
H3AA H 0.562236 0.958104 0.426415 0.073 Uiso 1 1 calc R U . . .
C4A C 0.7003(11) 0.8511(7) 0.4075(8) 0.059(5) Uani 1 1 d G . . . .
H4AA H 0.751716 0.904072 0.345134 0.071 Uiso 1 1 calc R U . . .
C5A C 0.7377(8) 0.7415(6) 0.4506(5) 0.046(4) Uani 1 1 d G . . . .
C6A C 0.6625(7) 0.6640(6) 0.5419(5) 0.040(3) Uani 1 1 d G . . . .
N1A N 0.6999(9) 0.5544(6) 0.5849(8) 0.053(4) Uani 1 1 d G . . . .
C7A C 0.8124(10) 0.5223(8) 0.5367(9) 0.049(4) Uani 1 1 d G . . . .
H7AA H 0.837987 0.447392 0.566070 0.059 Uiso 1 1 calc R U . . .
C8A C 0.8876(8) 0.5998(10) 0.4453(9) 0.056(5) Uani 1 1 d G . . . .
H8AA H 0.964556 0.577861 0.412342 0.067 Uiso 1 1 calc R U . . .
C9A C 0.8503(8) 0.7094(9) 0.4023(8) 0.056(5) Uani 1 1 d G . . . .
H9AA H 0.901647 0.762367 0.339890 0.067 Uiso 1 1 calc R U . . .
C10A C 0.3272(9) 0.4678(6) 0.8862(7) 0.037(3) Uani 1 1 d G . . . .
C11A C 0.2161(9) 0.5041(7) 0.9333(9) 0.049(4) Uani 1 1 d G . . . .
H11A H 0.193449 0.579901 0.902963 0.059 Uiso 1 1 calc R U . . .
C12A C 0.1381(7) 0.4294(9) 1.0249(9) 0.051(5) Uani 1 1 d G . . . .
H12A H 0.062236 0.454235 1.057100 0.061 Uiso 1 1 calc R U . . .
C13A C 0.1713(7) 0.3185(9) 1.0693(7) 0.046(4) Uani 1 1 d G . . . .
H13A H 0.118006 0.267509 1.131917 0.055 Uiso 1 1 calc R U . . .
C14A C 0.2823(6) 0.2823(6) 1.0222(5) 0.036(3) Uani 1 1 d G . . . .
C15A C 0.3603(6) 0.3569(5) 0.9307(5) 0.034(3) Uani 1 1 d G . . . .
N2A N 0.4714(6) 0.3206(7) 0.8835(7) 0.046(4) Uani 1 1 d G . . . .
C16A C 0.5045(8) 0.2097(8) 0.9280(8) 0.045(4) Uani 1 1 d G . . . .
H16A H 0.580411 0.184933 0.895777 0.055 Uiso 1 1 calc R U . . .
C17A C 0.4266(10) 0.1351(6) 1.0195(8) 0.050(5) Uani 1 1 d G . . . .
H17A H 0.449201 0.059263 1.049914 0.060 Uiso 1 1 calc R U . . .
C18A C 0.3155(9) 0.1713(6) 1.0667(7) 0.049(5) Uani 1 1 d G . . . .
H18A H 0.262216 0.120317 1.129239 0.059 Uiso 1 1 calc R U . . .
Hg2 Hg 0.4502(15) 0.5839(14) 0.4704(13) 0.078(2) Uani 0.25 1 d D . P A 1
Au2 Au 0.558(2) 0.3952(14) 0.523(2) 0.0345(18) Uani 0.25 1 d D U P A 1
Hg2A Hg 0.5527(11) 0.3755(8) 0.5180(8) 0.078(2) Uani 0.25 1 d D . P B 2
Au2A Au 0.453(2) 0.5835(13) 0.482(2) 0.0345(18) Uani 0.25 1 d D . P B 2
C1B C 0.6010(7) 0.6621(9) 0.3370(10) 0.039(10) Uani 0.5 1 d G . P A 1
C2B C 0.6011(9) 0.7749(9) 0.2717(10) 0.044(4) Uani 1 1 d G . . . .
H2BA H 0.534114 0.820211 0.288044 0.053 Uiso 1 1 calc R U . A 1
C3B C 0.6992(10) 0.8212(7) 0.1824(9) 0.040(4) Uani 1 1 d G . . . .
H3BA H 0.699259 0.898293 0.137748 0.048 Uiso 1 1 calc R U . . .
C4B C 0.7972(9) 0.7549(7) 0.1584(8) 0.046(4) Uani 1 1 d G . . . .
H4BA H 0.864212 0.786577 0.097383 0.055 Uiso 1 1 calc R U . . .
C5B C 0.7971(6) 0.6421(6) 0.2237(6) 0.043(4) Uani 1 1 d G . . . .
C6B C 0.6990(7) 0.5957(7) 0.3130(7) 0.035(3) Uani 1 1 d G . . . .
N1B N 0.6988(10) 0.4830(7) 0.3783(10) 0.037(9) Uani 0.5 1 d G . P A 1
C7B C 0.7968(11) 0.4166(7) 0.3543(10) 0.049(5) Uani 1 1 d G . . . .
H7BA H 0.796741 0.339587 0.398939 0.059 Uiso 1 1 calc R U . A 1
C8B C 0.8949(9) 0.4630(8) 0.2650(10) 0.046(4) Uani 1 1 d G . . . .
H8BA H 0.961888 0.417665 0.248644 0.055 Uiso 1 1 calc R U . . .
C9B C 0.8950(7) 0.5758(8) 0.1997(8) 0.050(5) Uani 1 1 d G . . . .
H9BA H 0.962085 0.607462 0.138710 0.060 Uiso 1 1 calc R U . . .
C1BA C 0.703(4) 0.466(4) 0.377(4) 0.039(10) Uani 0.5 1 d . . P B 2
N1BA N 0.599(3) 0.665(3) 0.334(3) 0.037(9) Uani 0.5 1 d . . P B 2
Hg3 Hg 0.5991(10) 0.4472(15) 0.9729(14) 0.044(2) Uani 0.25 1 d D . P C 1
Au3 Au 0.4188(11) 0.5514(11) 1.0259(11) 0.081(2) Uani 0.25 1 d D . P C 1
Hg3A Hg 0.4361(13) 0.5412(17) 1.0189(16) 0.044(2) Uani 0.25 1 d . . P D 2
Au3A Au 0.6391(7) 0.4239(7) 0.9625(7) 0.081(2) Uani 0.25 1 d . . P D 2
C1C C 0.6625(13) 0.5970(9) 0.8313(12) 0.068(11) Uani 0.5 1 d G . P C 1
C2C C 0.7772(13) 0.5965(11) 0.7646(12) 0.062(5) Uani 1 1 d G . . . .
H2CA H 0.822059 0.529332 0.777190 0.075 Uiso 1 1 calc R U . C 1
C3C C 0.8262(11) 0.6943(13) 0.6794(11) 0.068(5) Uani 1 1 d G . . . .
H3CA H 0.904628 0.693984 0.633852 0.082 Uiso 1 1 calc R U . . .
C4C C 0.7606(11) 0.7926(11) 0.6610(9) 0.070(5) Uani 1 1 d G . . . .
H4CA H 0.794083 0.859439 0.602780 0.084 Uiso 1 1 calc R U . . .
C5C C 0.6458(11) 0.7931(8) 0.7277(7) 0.063(5) Uani 1 1 d G . . . .
C6C C 0.5968(11) 0.6953(8) 0.8128(8) 0.061(5) Uani 1 1 d G . . . .
N1C N 0.4821(12) 0.6957(11) 0.8795(11) 0.058(8) Uani 0.5 1 d G . P C 1
C7C C 0.4164(11) 0.7940(13) 0.8610(12) 0.072(7) Uani 1 1 d G . . . .
H7CA H 0.338015 0.794343 0.906620 0.086 Uiso 1 1 calc R U . C 1
C8C C 0.4655(13) 0.8918(10) 0.7759(12) 0.071(6) Uani 1 1 d G . . . .
H8CA H 0.420580 0.958998 0.763284 0.085 Uiso 1 1 calc R U . . .
C9C C 0.5802(13) 0.8914(8) 0.7092(10) 0.069(5) Uani 1 1 d G . . . .
H9CA H 0.613694 0.958200 0.651015 0.083 Uiso 1 1 calc R U . . .
C1CA C 0.488(6) 0.682(5) 0.899(6) 0.068(11) Uani 0.5 1 d . . P D 2
N1CA N 0.671(5) 0.593(3) 0.829(3) 0.058(8) Uani 0.5 1 d . . P D 2
S1S S 0.7238(5) 0.1703(4) 0.6508(4) 0.0540(14) Uani 1 1 d D U . . .
O1S O 0.6753(15) 0.0908(11) 0.7577(9) 0.069(5) Uani 1 1 d D U . . .
O2S O 0.7204(17) 0.2772(9) 0.6533(13) 0.089(5) Uani 1 1 d D U . . .
O3S O 0.6675(11) 0.1733(12) 0.5840(10) 0.060(4) Uani 1 1 d D U . . .
C1S C 0.8766(11) 0.1326(9) 0.5910(10) 0.063(3) Uani 1 1 d D U . . .
F1S F 0.8828(14) 0.0253(11) 0.5986(13) 0.079(4) Uani 1 1 d D U . . .
F2S F 0.9312(16) 0.1395(14) 0.6511(13) 0.091(5) Uani 1 1 d D U . . .
F3S F 0.9285(15) 0.1995(12) 0.4844(11) 0.086(5) Uani 1 1 d D U . . .
S2SA S 0.0867(12) 0.8738(11) 0.8600(10) 0.053(3) Uani 0.413(11) 1 d D U P E 1
O21A O -0.0300(15) 0.908(3) 0.884(3) 0.064(7) Uani 0.413(11) 1 d D U P E 1
O22A O 0.150(3) 0.959(2) 0.847(3) 0.057(6) Uani 0.413(11) 1 d D U P E 1
O23A O 0.098(3) 0.7740(18) 0.946(2) 0.066(8) Uani 0.413(11) 1 d D U P E 1
C2SA C 0.146(2) 0.853(2) 0.7398(13) 0.060(4) Uani 0.413(11) 1 d D U P E 1
F21A F 0.125(3) 0.946(2) 0.660(3) 0.062(6) Uani 0.413(11) 1 d D U P E 1
F22A F 0.091(2) 0.765(2) 0.754(3) 0.061(5) Uani 0.413(11) 1 d D U P E 1
F23A F 0.260(2) 0.830(3) 0.708(3) 0.064(6) Uani 0.413(11) 1 d D U P E 1
S2SB S 0.1648(8) 0.8224(8) 0.8177(8) 0.057(2) Uani 0.587(11) 1 d D U P E 2
O22B O 0.2601(17) 0.7651(18) 0.765(2) 0.072(6) Uani 0.587(11) 1 d D U P E 2
O23B O 0.096(2) 0.7477(15) 0.9205(14) 0.061(6) Uani 0.587(11) 1 d D U P E 2
O21B O 0.201(2) 0.9093(17) 0.830(2) 0.063(5) Uani 0.587(11) 1 d D U P E 2
C2SB C 0.0912(13) 0.8795(14) 0.7325(12) 0.060(3) Uani 0.587(11) 1 d D U P E 2
F21B F 0.1615(18) 0.9497(18) 0.6349(18) 0.065(5) Uani 0.587(11) 1 d D U P E 2
F22B F 0.061(2) 0.7961(16) 0.7165(18) 0.059(4) Uani 0.587(11) 1 d D U P E 2
F23B F -0.0049(18) 0.9374(18) 0.7727(18) 0.067(5) Uani 0.587(11) 1 d D U P E 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 C10A 2.127(8) . ?
Hg1 C1A 2.132(8) . ?
Hg1 Au1 2.606(2) . ?
Hg1 Hg2A 3.484(10) 2_666 ?
Au1 N2A 2.168(7) . ?
Au1 N1A 2.176(8) . ?
Au1 Hg2 3.334(15) 2_666 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C9A 1.3900 . ?
C6A N1A 1.3900 . ?
N1A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C18A 1.3900 . ?
C15A N2A 1.3900 . ?
N2A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Hg2 Au2 0.32(3) 2_666 ?
Hg2 C1B 2.141(19) . ?
Hg2 N1B 2.198(19) 2_666 ?
Hg2 Hg2 2.34(3) 2_666 ?
Hg2 Au2 2.577(13) . ?
Au2 N1B 2.16(3) . ?
Au2 C1B 2.19(3) 2_666 ?
Au2 Au2 2.83(3) 2_666 ?
Hg2A Au2A 0.53(2) 2_666 ?
Hg2A C1BA 2.22(5) . ?
Hg2A Au2A 2.723(12) . ?
Hg2A Hg2A 3.207(19) 2_666 ?
Au2A C1BA 2.15(5) 2_666 ?
Au2A N1BA 2.20(4) . ?
Au2A Au2A 2.26(2) 2_666 ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B N1BA 1.35(4) . ?
C2B C3B 1.3900 . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C9B 1.3900 . ?
C6B N1B 1.3900 . ?
C6B N1BA 1.42(4) . ?
C6B C1BA 1.57(5) . ?
N1B C7B 1.3900 . ?
C7B C1BA 1.24(5) . ?
C7B C8B 1.3900 . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
Hg3 Au3 0.221(19) 2_667 ?
Hg3 C1C 2.16(2) . ?
Hg3 N1C 2.19(2) 2_667 ?
Hg3 Au3 2.452(15) . ?
Hg3 Hg3 2.63(2) 2_667 ?
Au3 N1C 2.145(18) . ?
Au3 C1C 2.200(18) 2_667 ?
Au3 Au3 2.28(2) 2_667 ?
Hg3A Au3A 0.966(18) 2_667 ?
Hg3A Hg3A 1.80(3) 2_667 ?
Hg3A C1CA 1.94(6) . ?
Hg3A N1CA 2.26(5) 2_667 ?
Hg3A Au3A 2.753(13) . ?
Au3A C1CA 2.12(7) 2_667 ?
Au3A N1CA 2.23(4) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C N1CA 1.29(6) . ?
C2C C3C 1.3900 . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.3900 . ?
C5C C9C 1.3900 . ?
C6C N1C 1.3900 . ?
C6C C1CA 1.42(7) . ?
C6C N1CA 1.49(5) . ?
N1C C7C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C C1CA 1.60(7) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.3900 . ?
C8C H8CA 0.9500 . ?
C9C H9CA 0.9500 . ?
S1S O3S 1.411(9) . ?
S1S O1S 1.412(9) . ?
S1S O2S 1.414(9) . ?
S1S C1S 1.851(14) . ?
C1S F1S 1.360(9) . ?
C1S F3S 1.360(9) . ?
C1S F2S 1.361(9) . ?
S2SA O23A 1.417(9) . ?
S2SA O22A 1.417(10) . ?
S2SA O21A 1.417(10) . ?
S2SA C2SA 1.704(5) . ?
C2SA F23A 1.362(9) . ?
C2SA F22A 1.362(9) . ?
C2SA F21A 1.362(9) . ?
S2SB O23B 1.413(9) . ?
S2SB O22B 1.414(9) . ?
S2SB O21B 1.414(9) . ?
S2SB C2SB 1.703(5) . ?
C2SB F22B 1.361(9) . ?
C2SB F21B 1.361(9) . ?
C2SB F23B 1.362(9) . ?

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
C10A Hg1 C1A 177.1(3) . . ?
C10A Hg1 Au1 88.0(2) . . ?
C1A Hg1 Au1 89.3(3) . . ?
C10A Hg1 Hg2A 122.4(3) . 2_666 ?
C1A Hg1 Hg2A 56.6(4) . 2_666 ?
Au1 Hg1 Hg2A 92.42(19) . 2_666 ?
N2A Au1 N1A 172.0(3) . . ?
N2A Au1 Hg1 86.7(2) . . ?
N1A Au1 Hg1 85.4(3) . . ?
N2A Au1 Hg2 105.6(4) . 2_666 ?
N1A Au1 Hg2 72.7(4) . 2_666 ?
Hg1 Au1 Hg2 86.9(3) . 2_666 ?
C2A C1A C6A 120.0 . . ?
C2A C1A Hg1 118.3(4) . . ?
C6A C1A Hg1 121.4(4) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
N1A C6A C1A 120.0 . . ?
C7A N1A C6A 120.0 . . ?
C7A N1A Au1 116.2(4) . . ?
C6A N1A Au1 123.6(4) . . ?
N1A C7A C8A 120.0 . . ?
N1A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C8A C9A C5A 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C5A C9A H9AA 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A Hg1 117.1(4) . . ?
C15A C10A Hg1 122.8(4) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C18A 120.0 . . ?
C15A C14A C18A 120.0 . . ?
N2A C15A C14A 120.0 . . ?
N2A C15A C10A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C15A N2A C16A 120.0 . . ?
C15A N2A Au1 122.4(4) . . ?
C16A N2A Au1 117.5(4) . . ?
C17A C16A N2A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N2A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C14A C18A H18A 120.0 . . ?
Au2 Hg2 N1B 78(6) 2_666 2_666 ?
C1B Hg2 N1B 170.7(12) . 2_666 ?
Au2 Hg2 Hg2 135(8) 2_666 2_666 ?
C1B Hg2 Hg2 92.5(10) . 2_666 ?
N1B Hg2 Hg2 88.5(12) 2_666 2_666 ?
Au2 Hg2 Au2 140(7) 2_666 . ?
C1B Hg2 Au2 91.8(8) . . ?
N1B Hg2 Au2 90.0(10) 2_666 . ?
Hg2 Hg2 Au2 5.0(10) 2_666 . ?
Au2 Hg2 Au1 121(8) 2_666 2_666 ?
C1B Hg2 Au1 80.3(6) . 2_666 ?
N1B Hg2 Au1 108.5(15) 2_666 2_666 ?
Hg2 Hg2 Au1 103.5(8) 2_666 2_666 ?
Au2 Hg2 Au1 98.6(9) . 2_666 ?
Hg2 Au2 N1B 93(6) 2_666 . ?
Hg2 Au2 C1B 77(5) 2_666 2_666 ?
N1B Au2 C1B 168.9(8) . 2_666 ?
Hg2 Au2 Hg2 40(7) 2_666 . ?
N1B Au2 Hg2 83.6(7) . . ?
C1B Au2 Hg2 85.4(8) 2_666 . ?
Hg2 Au2 Au2 36(6) 2_666 2_666 ?
N1B Au2 Au2 84.5(10) . 2_666 ?
C1B Au2 Au2 84.4(11) 2_666 2_666 ?
Hg2 Au2 Au2 4.1(8) . 2_666 ?
Au2A Hg2A C1BA 75(3) 2_666 . ?
Au2A Hg2A Au2A 26(5) 2_666 . ?
C1BA Hg2A Au2A 83.5(13) . . ?
Hg2A Au2A N1BA 80(3) 2_666 . ?
C1BA Au2A N1BA 169.9(16) 2_666 . ?
Hg2A Au2A Hg2A 154(5) 2_666 . ?
C1BA Au2A Hg2A 96.0(14) 2_666 . ?
N1BA Au2A Hg2A 94.1(11) . . ?
Au2A Au2A Hg2A 5.9(11) 2_666 . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Hg2 121.8(6) . . ?
C6B C1B Hg2 118.2(6) . . ?
C2B C1B Au2 115.1(6) . 2_666 ?
C6B C1B Au2 124.9(6) . 2_666 ?
Hg2 C1B Au2 8.3(8) . 2_666 ?
N1BA C2B C3B 120.4(15) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C9B 120.0 . . ?
C6B C5B C9B 120.0 . . ?
N1B C6B C5B 120.0 . . ?
N1B C6B C1B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B N1BA 118.9(15) . . ?
C5B C6B C1BA 116.8(18) . . ?
N1BA C6B C1BA 124(2) . . ?
C6B N1B C7B 120.0 . . ?
C6B N1B Au2 126.2(6) . . ?
C7B N1B Au2 113.8(6) . . ?
C6B N1B Hg2 119.2(6) . 2_666 ?
C7B N1B Hg2 120.4(6) . 2_666 ?
Au2 N1B Hg2 8.3(8) . 2_666 ?
C8B C7B N1B 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
N1B C7B H7BA 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C8B C9B C5B 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C5B C9B H9BA 120.0 . . ?
C7B C1BA C6B 118(3) . . ?
C7B C1BA Au2A 130(3) . 2_666 ?
C6B C1BA Au2A 110(2) . 2_666 ?
C7B C1BA Hg2A 120(3) . . ?
C6B C1BA Hg2A 122(3) . . ?
Au2A C1BA Hg2A 13.8(7) 2_666 . ?
C2B N1BA C6B 121(3) . . ?
C2B N1BA Hg2A 111(2) . 2_666 ?
C6B N1BA Hg2A 126(2) . 2_666 ?
C2B N1BA Au2A 124(2) . . ?
C6B N1BA Au2A 115(2) . . ?
Hg2A N1BA Au2A 13.9(7) 2_666 . ?
Au3 Hg3 N1C 76(6) 2_667 2_667 ?
C1C Hg3 N1C 174.2(8) . 2_667 ?
Au3 Hg3 Au3 38(6) 2_667 . ?
C1C Hg3 Au3 87.3(7) . . ?
N1C Hg3 Au3 86.9(10) 2_667 . ?
Au3 Hg3 Hg3 35(6) 2_667 2_667 ?
C1C Hg3 Hg3 88.2(9) . 2_667 ?
N1C Hg3 Hg3 86.0(11) 2_667 2_667 ?
Au3 Hg3 Hg3 3.0(5) . 2_667 ?
Hg3 Au3 N1C 98(6) 2_667 . ?
Hg3 Au3 C1C 76(6) 2_667 2_667 ?
N1C Au3 C1C 172.9(7) . 2_667 ?
Hg3 Au3 Au3 139(7) 2_667 2_667 ?
N1C Au3 Au3 92.4(9) . 2_667 ?
C1C Au3 Au3 90.6(8) 2_667 2_667 ?
Hg3 Au3 Hg3 142(6) 2_667 . ?
N1C Au3 Hg3 91.5(7) . . ?
C1C Au3 Hg3 91.8(7) 2_667 . ?
Au3 Au3 Hg3 3.4(6) 2_667 . ?
Au3A Hg3A C1CA 87(3) 2_667 . ?
Hg3A Hg3A C1CA 98(3) 2_667 . ?
Au3A Hg3A N1CA 76.4(19) 2_667 2_667 ?
Hg3A Hg3A N1CA 98.8(19) 2_667 2_667 ?
C1CA Hg3A N1CA 163(3) . 2_667 ?
Au3A Hg3A Au3A 173.2(18) 2_667 . ?
Hg3A Hg3A Au3A 3.6(10) 2_667 . ?
C1CA Hg3A Au3A 96(2) . . ?
N1CA Hg3A Au3A 100.5(14) 2_667 . ?
Hg3A Au3A N1CA 79(2) 2_667 . ?
C1CA Au3A N1CA 145(2) 2_667 . ?
Hg3A Au3A Hg3A 6.8(18) 2_667 . ?
C1CA Au3A Hg3A 69.2(19) 2_667 . ?
N1CA Au3A Hg3A 75.8(14) . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C Hg3 117.3(6) . . ?
C6C C1C Hg3 122.2(6) . . ?
C2C C1C Au3 122.2(6) . 2_667 ?
C6C C1C Au3 117.7(6) . 2_667 ?
Hg3 C1C Au3 5.7(5) . 2_667 ?
N1CA C2C C3C 122.3(19) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C H2CA 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3CA 120.0 . . ?
C4C C3C H3CA 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C C9C 120.0 . . ?
C4C C5C C9C 120.0 . . ?
N1C C6C C5C 120.0 . . ?
N1C C6C C1C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C1CA 128(3) . . ?
C5C C6C N1CA 118(2) . . ?
C1CA C6C N1CA 113(3) . . ?
C6C N1C C7C 120.0 . . ?
C6C N1C Au3 118.2(7) . . ?
C7C N1C Au3 120.9(7) . . ?
C6C N1C Hg3 123.2(7) . 2_667 ?
C7C N1C Hg3 116.4(7) . 2_667 ?
Au3 N1C Hg3 5.7(5) . 2_667 ?
C8C C7C N1C 120.0 . . ?
C8C C7C C1CA 123(3) . . ?
C8C C7C H7CA 120.0 . . ?
N1C C7C H7CA 120.0 . . ?
C7C C8C C9C 120.0 . . ?
C7C C8C H8CA 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C8C C9C C5C 120.0 . . ?
C8C C9C H9CA 120.0 . . ?
C5C C9C H9CA 120.0 . . ?
C6C C1CA C7C 106(4) . . ?
C6C C1CA Hg3A 124(4) . . ?
C7C C1CA Hg3A 129(4) . . ?
C6C C1CA Au3A 150(4) . 2_667 ?
C7C C1CA Au3A 102(4) . 2_667 ?
C2C N1CA C6C 120(3) . . ?
C2C N1CA Au3A 109(3) . . ?
C6C N1CA Au3A 131(3) . . ?
C2C N1CA Hg3A 133(3) . 2_667 ?
C6C N1CA Hg3A 106(3) . 2_667 ?
O3S S1S O1S 110.9(5) . . ?
O3S S1S O2S 110.6(5) . . ?
O1S S1S O2S 110.6(5) . . ?
O3S S1S C1S 109.3(7) . . ?
O1S S1S C1S 109.0(9) . . ?
O2S S1S C1S 106.4(9) . . ?
F1S C1S F3S 109.2(5) . . ?
F1S C1S F2S 109.3(5) . . ?
F3S C1S F2S 109.2(5) . . ?
F1S C1S S1S 107.6(9) . . ?
F3S C1S S1S 113.2(10) . . ?
F2S C1S S1S 108.3(10) . . ?
O23A S2SA O22A 110.0(5) . . ?
O23A S2SA O21A 110.0(5) . . ?
O22A S2SA O21A 109.9(5) . . ?
O23A S2SA C2SA 109.3(19) . . ?
O22A S2SA C2SA 106.2(19) . . ?
O21A S2SA C2SA 111.4(19) . . ?
F23A C2SA F22A 108.9(5) . . ?
F23A C2SA F21A 109.0(5) . . ?
F22A C2SA F21A 109.0(6) . . ?
F23A C2SA S2SA 114(2) . . ?
F22A C2SA S2SA 107.0(19) . . ?
F21A C2SA S2SA 109(2) . . ?
O23B S2SB O22B 110.5(5) . . ?
O23B S2SB O21B 110.6(5) . . ?
O22B S2SB O21B 110.5(5) . . ?
O23B S2SB C2SB 110.7(14) . . ?
O22B S2SB C2SB 105.6(15) . . ?
O21B S2SB C2SB 108.8(14) . . ?
F22B C2SB F21B 109.1(5) . . ?
F22B C2SB F23B 109.1(5) . . ?
F21B C2SB F23B 109.1(5) . . ?
F22B C2SB S2SB 108.7(14) . . ?
F21B C2SB S2SB 108.1(15) . . ?
F23B C2SB S2SB 112.7(15) . . ?

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
C6A C1A C2A C3A 0.0 . . . . ?
Hg1 C1A C2A C3A 173.9(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C9A 180.0 . . . . ?
C4A C5A C6A N1A 180.0 . . . . ?
C9A C5A C6A N1A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C9A C5A C6A C1A 180.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
Hg1 C1A C6A C5A -173.7(7) . . . . ?
C2A C1A C6A N1A 180.0 . . . . ?
Hg1 C1A C6A N1A 6.3(7) . . . . ?
C5A C6A N1A C7A 0.0 . . . . ?
C1A C6A N1A C7A 180.0 . . . . ?
C5A C6A N1A Au1 174.5(7) . . . . ?
C1A C6A N1A Au1 -5.5(7) . . . . ?
C6A N1A C7A C8A 0.0 . . . . ?
Au1 N1A C7A C8A -174.9(7) . . . . ?
N1A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C5A 0.0 . . . . ?
C4A C5A C9A C8A 180.0 . . . . ?
C6A C5A C9A C8A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
Hg1 C10A C11A C12A 175.4(7) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C18A 180.0 . . . . ?
C13A C14A C15A N2A 180.0 . . . . ?
C18A C14A C15A N2A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C18A C14A C15A C10A 180.0 . . . . ?
C11A C10A C15A N2A 180.0 . . . . ?
Hg1 C10A C15A N2A 4.9(7) . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
Hg1 C10A C15A C14A -175.1(7) . . . . ?
C14A C15A N2A C16A 0.0 . . . . ?
C10A C15A N2A C16A 180.0 . . . . ?
C14A C15A N2A Au1 176.3(7) . . . . ?
C10A C15A N2A Au1 -3.7(7) . . . . ?
C15A N2A C16A C17A 0.0 . . . . ?
Au1 N2A C16A C17A -176.5(6) . . . . ?
N2A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C14A 0.0 . . . . ?
C13A C14A C18A C17A 180.0 . . . . ?
C15A C14A C18A C17A 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Hg2 C1B C2B C3B -176.7(12) . . . . ?
Au2 C1B C2B C3B 177.7(15) 2_666 . . . ?
N1BA C2B C3B C4B -2(2) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C9B 180.0 . . . . ?
C4B C5B C6B N1B 180.0 . . . . ?
C9B C5B C6B N1B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C9B C5B C6B C1B 180.0 . . . . ?
C4B C5B C6B N1BA 1(2) . . . . ?
C9B C5B C6B N1BA -179(2) . . . . ?
C4B C5B C6B C1BA 175(3) . . . . ?
C9B C5B C6B C1BA -5(3) . . . . ?
C2B C1B C6B N1B 180.0 . . . . ?
Hg2 C1B C6B N1B -3.2(11) . . . . ?
Au2 C1B C6B N1B 2.5(16) 2_666 . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Hg2 C1B C6B C5B 176.8(11) . . . . ?
Au2 C1B C6B C5B -177.5(16) 2_666 . . . ?
C5B C6B N1B C7B 0.0 . . . . ?
C1B C6B N1B C7B 180.0 . . . . ?
C5B C6B N1B Au2 178.2(17) . . . . ?
C1B C6B N1B Au2 -1.8(17) . . . . ?
C5B C6B N1B Hg2 172.9(11) . . . 2_666 ?
C1B C6B N1B Hg2 -7.1(11) . . . 2_666 ?
C6B N1B C7B C8B 0.0 . . . . ?
Au2 N1B C7B C8B -178.4(15) . . . . ?
Hg2 N1B C7B C8B -172.8(11) 2_666 . . . ?
C1BA C7B C8B C9B 6(4) . . . . ?
N1B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C5B 0.0 . . . . ?
C4B C5B C9B C8B 180.0 . . . . ?
C6B C5B C9B C8B 0.0 . . . . ?
C8B C7B C1BA C6B -11(6) . . . . ?
C8B C7B C1BA Au2A -173(3) . . . 2_666 ?
C8B C7B C1BA Hg2A 176.5(13) . . . . ?
C5B C6B C1BA C7B 10(6) . . . . ?
N1BA C6B C1BA C7B -176(3) . . . . ?
C5B C6B C1BA Au2A 175.7(16) . . . 2_666 ?
N1BA C6B C1BA Au2A -11(5) . . . 2_666 ?
C5B C6B C1BA Hg2A -177.6(19) . . . . ?
N1BA C6B C1BA Hg2A -4(5) . . . . ?
C3B C2B N1BA C6B 3(5) . . . . ?
C3B C2B N1BA Hg2A 169.6(9) . . . 2_666 ?
C3B C2B N1BA Au2A 176.6(17) . . . . ?
C5B C6B N1BA C2B -3(5) . . . . ?
C1BA C6B N1BA C2B -176(3) . . . . ?
C5B C6B N1BA Hg2A -167.3(15) . . . 2_666 ?
C1BA C6B N1BA Hg2A 19(5) . . . 2_666 ?
C5B C6B N1BA Au2A -177.0(14) . . . . ?
C1BA C6B N1BA Au2A 10(5) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
Hg3 C1C C2C C3C -172.6(12) . . . . ?
Au3 C1C C2C C3C -176.0(12) 2_667 . . . ?
N1CA C2C C3C C4C 0(3) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C9C 180.0 . . . . ?
C4C C5C C6C N1C 180.0 . . . . ?
C9C C5C C6C N1C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C9C C5C C6C C1C 180.0 . . . . ?
C4C C5C C6C C1CA 169(4) . . . . ?
C9C C5C C6C C1CA -11(4) . . . . ?
C4C C5C C6C N1CA 0(2) . . . . ?
C9C C5C C6C N1CA -180(2) . . . . ?
C2C C1C C6C N1C 180.0 . . . . ?
Hg3 C1C C6C N1C -7.8(13) . . . . ?
Au3 C1C C6C N1C -3.9(12) 2_667 . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
Hg3 C1C C6C C5C 172.2(13) . . . . ?
Au3 C1C C6C C5C 176.1(12) 2_667 . . . ?
C5C C6C N1C C7C 0.0 . . . . ?
C1C C6C N1C C7C 180.0 . . . . ?
C5C C6C N1C Au3 -169.2(12) . . . . ?
C1C C6C N1C Au3 10.8(12) . . . . ?
C5C C6C N1C Hg3 -172.5(13) . . . 2_667 ?
C1C C6C N1C Hg3 7.5(13) . . . 2_667 ?
C6C N1C C7C C8C 0.0 . . . . ?
Au3 N1C C7C C8C 168.9(12) . . . . ?
Hg3 N1C C7C C8C 172.9(12) 2_667 . . . ?
N1C C7C C8C C9C 0.0 . . . . ?
C1CA C7C C8C C9C 9(3) . . . . ?
C7C C8C C9C C5C 0.0 . . . . ?
C6C C5C C9C C8C 0.0 . . . . ?
C4C C5C C9C C8C 180.0 . . . . ?
C5C C6C C1CA C7C 17(6) . . . . ?
N1CA C6C C1CA C7C -173(3) . . . . ?
C5C C6C C1CA Hg3A -175(2) . . . . ?
N1CA C6C C1CA Hg3A -5(6) . . . . ?
C5C C6C C1CA Au3A 174(7) . . . 2_667 ?
N1CA C6C C1CA Au3A -16(11) . . . 2_667 ?
C8C C7C C1CA C6C -16(6) . . . . ?
C8C C7C C1CA Hg3A 177(3) . . . . ?
C8C C7C C1CA Au3A 175.5(10) . . . 2_667 ?
C3C C2C N1CA C6C 0(5) . . . . ?
C3C C2C N1CA Au3A -173.5(9) . . . . ?
C3C C2C N1CA Hg3A -174(2) . . . 2_667 ?
C5C C6C N1CA C2C 0(5) . . . . ?
C1CA C6C N1CA C2C -171(4) . . . . ?
C5C C6C N1CA Au3A 172(2) . . . . ?
C1CA C6C N1CA Au3A 1(5) . . . . ?
C5C C6C N1CA Hg3A 175.5(10) . . . 2_667 ?
C1CA C6C N1CA Hg3A 5(4) . . . 2_667 ?
O3S S1S C1S F1S -67.1(9) . . . . ?
O1S S1S C1S F1S 54.2(10) . . . . ?
O2S S1S C1S F1S 173.5(9) . . . . ?
O3S S1S C1S F3S 53.7(10) . . . . ?
O1S S1S C1S F3S 174.9(9) . . . . ?
O2S S1S C1S F3S -65.8(10) . . . . ?
O3S S1S C1S F2S 174.9(9) . . . . ?
O1S S1S C1S F2S -63.8(9) . . . . ?
O2S S1S C1S F2S 55.4(9) . . . . ?
O23A S2SA C2SA F23A -63.9(19) . . . . ?
O22A S2SA C2SA F23A 54.8(19) . . . . ?
O21A S2SA C2SA F23A 174.5(18) . . . . ?
O23A S2SA C2SA F22A 57(2) . . . . ?
O22A S2SA C2SA F22A 175.5(18) . . . . ?
O21A S2SA C2SA F22A -65(2) . . . . ?
O23A S2SA C2SA F21A 174.3(18) . . . . ?
O22A S2SA C2SA F21A -67.0(19) . . . . ?
O21A S2SA C2SA F21A 53(2) . . . . ?
O23B S2SB C2SB F22B -61.2(14) . . . . ?
O22B S2SB C2SB F22B 58.4(14) . . . . ?
O21B S2SB C2SB F22B 177.1(13) . . . . ?
O23B S2SB C2SB F21B -179.5(12) . . . . ?
O22B S2SB C2SB F21B -59.9(13) . . . . ?
O21B S2SB C2SB F21B 58.8(14) . . . . ?
O23B S2SB C2SB F23B 59.8(14) . . . . ?
O22B S2SB C2SB F23B 179.5(13) . . . . ?
O21B S2SB C2SB F23B -61.9(15) . . . . ?

_refine_diff_density_max         6.680
_refine_diff_density_min         -4.534
_refine_diff_density_rms         0.460

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1880068'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 Ag Hg N3, Cl O4'
_chemical_formula_sum            'C20 H15 Ag Cl Hg N3 O4'
_chemical_formula_weight         705.26

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'
Ag Ag -0.8971 1.1015 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.50880(10)
_cell_length_b                   12.5773(2)
_cell_length_c                   20.8765(3)
_cell_angle_alpha                89.6670(10)
_cell_angle_beta                 79.6490(10)
_cell_angle_gamma                88.2530(10)
_cell_volume                     1938.60(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26213
_cell_measurement_theta_min      2.0610
_cell_measurement_theta_max      31.2920

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36544
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         31.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11484
_reflns_number_gt                10649
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0239P)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         11484
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.25549(3) -0.08920(2) -0.01001(2) 0.01189(5) Uani 1 1 d . . . . .
Ag1 Ag 0.24532(7) 0.12936(4) 0.02051(2) 0.02374(11) Uani 1 1 d . . . . .
C1A C 0.0656(7) -0.1192(4) 0.0735(2) 0.0126(10) Uani 1 1 d . . . . .
C2A C 0.0165(7) -0.2244(4) 0.0886(3) 0.0139(11) Uani 1 1 d . . . . .
H7AA H 0.058981 -0.279781 0.058461 0.017 Uiso 1 1 calc R U . . .
C3A C -0.0964(7) -0.2483(5) 0.1487(3) 0.0168(12) Uani 1 1 d . . . . .
H8AA H -0.129770 -0.319610 0.158372 0.020 Uiso 1 1 calc R U . . .
C4A C -0.1570(7) -0.1705(5) 0.1923(3) 0.0173(12) Uani 1 1 d . . . . .
H9AA H -0.228757 -0.188658 0.232885 0.021 Uiso 1 1 calc R U . . .
C5A C -0.1156(7) -0.0615(5) 0.1786(3) 0.0139(11) Uani 1 1 d . . . . .
C6A C 0.0004(7) -0.0378(4) 0.1184(2) 0.0088(10) Uani 1 1 d . . . . .
N1A N 0.0424(6) 0.0673(4) 0.1038(2) 0.0117(9) Uani 1 1 d . . . . .
C7A C -0.0309(8) 0.1430(4) 0.1451(3) 0.0147(11) Uani 1 1 d . . . . .
H1AA H -0.004595 0.214807 0.133827 0.018 Uiso 1 1 calc R U . . .
C8A C -0.1457(7) 0.1224(5) 0.2047(3) 0.0170(12) Uani 1 1 d . . . . .
H2AA H -0.194933 0.179301 0.232769 0.020 Uiso 1 1 calc R U . . .
C9A C -0.1858(7) 0.0186(5) 0.2218(3) 0.0161(11) Uani 1 1 d . . . . .
H3AA H -0.260020 0.002525 0.262287 0.019 Uiso 1 1 calc R U . . .
C10A C 0.4479(7) -0.0616(4) -0.0930(2) 0.0115(10) Uani 1 1 d . . . . .
C11A C 0.5150(7) -0.1452(5) -0.1318(3) 0.0155(11) Uani 1 1 d . . . . .
H7BA H 0.483537 -0.215092 -0.117407 0.019 Uiso 1 1 calc R U . . .
C12A C 0.6308(8) -0.1322(5) -0.1932(3) 0.0174(12) Uani 1 1 d . . . . .
H8BA H 0.677401 -0.192326 -0.218858 0.021 Uiso 1 1 calc R U . . .
C13A C 0.6740(7) -0.0308(5) -0.2147(3) 0.0149(11) Uani 1 1 d . . . . .
H9BA H 0.748490 -0.020986 -0.256096 0.018 Uiso 1 1 calc R U . . .
C14A C 0.6102(7) 0.0570(5) -0.1768(3) 0.0143(11) Uani 1 1 d . . . . .
C15A C 0.4938(7) 0.0449(4) -0.1146(3) 0.0129(11) Uani 1 1 d . . . . .
N2A N 0.4329(6) 0.1305(4) -0.0767(2) 0.0132(9) Uani 1 1 d . . . . .
C16A C 0.4777(8) 0.2276(5) -0.0986(3) 0.0184(12) Uani 1 1 d . . . . .
H1BA H 0.431201 0.287097 -0.072349 0.022 Uiso 1 1 calc R U . . .
C17A C 0.5897(7) 0.2456(5) -0.1582(3) 0.0170(12) Uani 1 1 d . . . . .
H2BA H 0.621191 0.316129 -0.171114 0.020 Uiso 1 1 calc R U . . .
C18A C 0.6535(7) 0.1633(5) -0.1976(3) 0.0172(12) Uani 1 1 d . . . . .
H3BA H 0.726721 0.175682 -0.238832 0.021 Uiso 1 1 calc R U . . .
N1SA N 0.2420(7) 0.3103(4) 0.0444(3) 0.0279(13) Uani 1 1 d . . . . .
C1SA C 0.2345(9) 0.3976(5) 0.0573(3) 0.0219(13) Uani 1 1 d . . . . .
C2SA C 0.2294(11) 0.5095(6) 0.0745(4) 0.0289(16) Uani 1 1 d . . . . .
H1S1 H 0.145821 0.521194 0.115865 0.043 Uiso 0.20(8) 1 calc R U P A 1
H1S2 H 0.187865 0.552124 0.040299 0.043 Uiso 0.20(8) 1 calc R U P A 1
H1S3 H 0.350925 0.530823 0.079104 0.043 Uiso 0.20(8) 1 calc R U P A 1
H1S4 H 0.116(13) 0.535(8) 0.091(6) 0.043 Uiso 0.80(8) 1 d . U P A 2
H1S5 H 0.286(15) 0.552(8) 0.046(5) 0.043 Uiso 0.80(8) 1 d . U P A 2
H1S6 H 0.238(15) 0.522(8) 0.118(5) 0.043 Uiso 0.80(8) 1 d . U P A 2
Hg2 Hg 0.24706(3) 0.59138(2) 0.48356(2) 0.01204(5) Uani 1 1 d . . . . .
Ag2 Ag 0.23831(7) 0.37178(4) 0.51223(2) 0.02373(11) Uani 1 1 d . . . . .
C1B C 0.3510(7) 0.6216(5) 0.5677(3) 0.0150(11) Uani 1 1 d . . . . .
C2B C 0.3877(7) 0.7226(5) 0.5839(3) 0.0153(11) Uani 1 1 d . . . . .
H7CA H 0.378497 0.778098 0.553510 0.018 Uiso 1 1 calc R U . . .
C3B C 0.4386(7) 0.7488(4) 0.6435(3) 0.0145(11) Uani 1 1 d . . . . .
H8CA H 0.460887 0.820424 0.652976 0.017 Uiso 1 1 calc R U . . .
C4B C 0.4557(8) 0.6697(5) 0.6876(3) 0.0169(12) Uani 1 1 d . . . . .
H9CA H 0.485700 0.686702 0.728591 0.020 Uiso 1 1 calc R U . . .
C5B C 0.4287(7) 0.5628(4) 0.6721(3) 0.0116(10) Uani 1 1 d . . . . .
C6B C 0.3747(7) 0.5376(4) 0.6125(2) 0.0112(10) Uani 1 1 d . . . . .
N1B N 0.3474(6) 0.4333(4) 0.5969(2) 0.0126(9) Uani 1 1 d . . . . .
C7B C 0.3769(7) 0.3567(5) 0.6381(3) 0.0162(12) Uani 1 1 d . . . . .
H1CA H 0.358479 0.285212 0.627120 0.019 Uiso 1 1 calc R U . . .
C8B C 0.4342(7) 0.3769(5) 0.6974(3) 0.0160(12) Uani 1 1 d . . . . .
H2CA H 0.456403 0.319588 0.725001 0.019 Uiso 1 1 calc R U . . .
C9B C 0.4573(7) 0.4778(5) 0.7147(3) 0.0164(12) Uani 1 1 d . . . . .
H3CA H 0.492651 0.492133 0.755142 0.020 Uiso 1 1 calc R U . . .
C10B C 0.1415(7) 0.5620(5) 0.4000(2) 0.0132(11) Uani 1 1 d . . . . .
C11B C 0.1111(7) 0.6459(5) 0.3602(3) 0.0174(12) Uani 1 1 d . . . . .
H7DA H 0.126906 0.716191 0.374102 0.021 Uiso 1 1 calc R U . . .
C12B C 0.0576(7) 0.6315(5) 0.2999(3) 0.0170(12) Uani 1 1 d . . . . .
H8DA H 0.036927 0.691570 0.274089 0.020 Uiso 1 1 calc R U . . .
C13B C 0.0353(7) 0.5321(5) 0.2781(3) 0.0169(12) Uani 1 1 d . . . . .
H9DA H 0.000279 0.522824 0.237045 0.020 Uiso 1 1 calc R U . . .
C14B C 0.0643(7) 0.4417(5) 0.3166(3) 0.0164(12) Uani 1 1 d . . . . .
C15B C 0.1164(7) 0.4575(5) 0.3782(3) 0.0135(11) Uani 1 1 d . . . . .
N2B N 0.1443(6) 0.3699(4) 0.4170(2) 0.0122(9) Uani 1 1 d . . . . .
C16B C 0.1192(7) 0.2737(5) 0.3955(3) 0.0161(11) Uani 1 1 d . . . . .
H1DA H 0.137611 0.214647 0.422416 0.019 Uiso 1 1 calc R U . . .
C17B C 0.0671(7) 0.2534(5) 0.3356(3) 0.0177(12) Uani 1 1 d . . . . .
H2DA H 0.051452 0.182635 0.322450 0.021 Uiso 1 1 calc R U . . .
C18B C 0.0395(7) 0.3373(5) 0.2966(3) 0.0172(12) Uani 1 1 d . . . . .
H3DA H 0.003552 0.325367 0.255957 0.021 Uiso 1 1 calc R U . . .
N1SB N 0.2044(7) 0.1917(4) 0.5395(3) 0.0267(12) Uani 1 1 d . . . . .
C1SB C 0.1990(8) 0.1052(5) 0.5541(3) 0.0200(12) Uani 1 1 d . . . . .
C2SB C 0.1957(11) -0.0069(6) 0.5725(4) 0.0271(16) Uani 1 1 d . . . . .
H2S1 H 0.171802 -0.049821 0.536139 0.041 Uiso 0.54(8) 1 calc R U P B 1
H2S2 H 0.100030 -0.017231 0.610490 0.041 Uiso 0.54(8) 1 calc R U P B 1
H2S3 H 0.313011 -0.028994 0.583377 0.041 Uiso 0.54(8) 1 calc R U P B 1
H2S4 H 0.20(3) -0.022(14) 0.615(8) 0.041 Uiso 0.46(8) 1 d . U P B 2
H2S5 H 0.27(3) -0.034(14) 0.555(10) 0.041 Uiso 0.46(8) 1 d . U P B 2
H2S6 H 0.12(2) -0.037(15) 0.571(12) 0.041 Uiso 0.46(8) 1 d . U P B 2
Cl1 Cl 0.2743(2) 0.58423(11) 0.88731(7) 0.0215(3) Uani 1 1 d . . . . .
O11 O 0.4583(6) 0.5959(4) 0.8547(2) 0.0348(12) Uani 1 1 d . . . . .
O12 O 0.2535(8) 0.4791(4) 0.9146(3) 0.0452(15) Uani 1 1 d . . . . .
O13 O 0.2324(6) 0.6628(4) 0.9382(2) 0.0262(10) Uani 1 1 d . . . . .
O14 O 0.1551(6) 0.6002(4) 0.8408(2) 0.0283(10) Uani 1 1 d . . . . .
Cl2 Cl 0.6582(2) 0.08598(11) -0.38747(6) 0.0208(3) Uani 1 1 d . . . . .
O21 O 0.6715(6) 0.1662(3) -0.43806(19) 0.0256(10) Uani 1 1 d . . . . .
O22 O 0.4952(6) 0.1047(4) -0.34071(19) 0.0268(10) Uani 1 1 d . . . . .
O23 O 0.6554(7) -0.0173(4) -0.4162(2) 0.0395(13) Uani 1 1 d . . . . .
O24 O 0.8118(6) 0.0912(4) -0.3555(2) 0.0284(10) Uani 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 C10A 2.081(5) . ?
Hg1 C1A 2.085(5) . ?
Hg1 Ag1 2.8210(5) . ?
Ag1 N1A 2.249(4) . ?
Ag1 N2A 2.254(4) . ?
Ag1 N1SA 2.332(6) . ?
C1A C2A 1.403(7) . ?
C1A C6A 1.408(7) . ?
C2A C3A 1.418(7) . ?
C2A H7AA 0.9500 . ?
C3A C4A 1.351(8) . ?
C3A H8AA 0.9500 . ?
C4A C5A 1.431(8) . ?
C4A H9AA 0.9500 . ?
C5A C9A 1.382(8) . ?
C5A C6A 1.430(7) . ?
C6A N1A 1.389(6) . ?
N1A C7A 1.325(7) . ?
C7A C8A 1.409(7) . ?
C7A H1AA 0.9500 . ?
C8A C9A 1.379(8) . ?
C8A H2AA 0.9500 . ?
C9A H3AA 0.9500 . ?
C10A C11A 1.360(7) . ?
C10A C15A 1.442(7) . ?
C11A C12A 1.426(8) . ?
C11A H7BA 0.9500 . ?
C12A C13A 1.378(8) . ?
C12A H8BA 0.9500 . ?
C13A C14A 1.384(8) . ?
C13A H9BA 0.9500 . ?
C14A C18A 1.432(8) . ?
C14A C15A 1.440(7) . ?
C15A N2A 1.358(7) . ?
N2A C16A 1.332(7) . ?
C16A C17A 1.392(7) . ?
C16A H1BA 0.9500 . ?
C17A C18A 1.348(8) . ?
C17A H2BA 0.9500 . ?
C18A H3BA 0.9500 . ?
N1SA C1SA 1.129(8) . ?
C1SA C2SA 1.453(9) . ?
C2SA H1S1 0.9800 . ?
C2SA H1S2 0.9800 . ?
C2SA H1S3 0.9800 . ?
C2SA H1S4 0.90(10) . ?
C2SA H1S5 0.85(10) . ?
C2SA H1S6 0.94(10) . ?
Hg2 C10B 2.082(5) . ?
Hg2 C1B 2.087(5) . ?
Hg2 Ag2 2.8229(5) . ?
Ag2 N2B 2.227(4) . ?
Ag2 N1B 2.228(4) . ?
Ag2 N1SB 2.342(6) . ?
C1B C2B 1.366(8) . ?
C1B C6B 1.435(8) . ?
C2B C3B 1.408(7) . ?
C2B H7CA 0.9500 . ?
C3B C4B 1.370(8) . ?
C3B H8CA 0.9500 . ?
C4B C5B 1.414(8) . ?
C4B H9CA 0.9500 . ?
C5B C6B 1.416(7) . ?
C5B C9B 1.423(8) . ?
C6B N1B 1.384(7) . ?
N1B C7B 1.328(7) . ?
C7B C8B 1.408(8) . ?
C7B H1CA 0.9500 . ?
C8B C9B 1.346(8) . ?
C8B H2CA 0.9500 . ?
C9B H3CA 0.9500 . ?
C10B C11B 1.378(8) . ?
C10B C15B 1.423(7) . ?
C11B C12B 1.403(8) . ?
C11B H7DA 0.9500 . ?
C12B C13B 1.358(8) . ?
C12B H8DA 0.9500 . ?
C13B C14B 1.422(8) . ?
C13B H9DA 0.9500 . ?
C14B C18B 1.408(8) . ?
C14B C15B 1.424(8) . ?
C15B N2B 1.396(7) . ?
N2B C16B 1.323(7) . ?
C16B C17B 1.404(8) . ?
C16B H1DA 0.9500 . ?
C17B C18B 1.362(8) . ?
C17B H2DA 0.9500 . ?
C18B H3DA 0.9500 . ?
N1SB C1SB 1.128(8) . ?
C1SB C2SB 1.459(9) . ?
C2SB H2S1 0.9800 . ?
C2SB H2S2 0.9800 . ?
C2SB H2S3 0.9800 . ?
C2SB H2S4 0.92(16) . ?
C2SB H2S5 0.71(17) . ?
C2SB H2S6 0.71(16) . ?
Cl1 O12 1.438(5) . ?
Cl1 O11 1.438(5) . ?
Cl1 O13 1.441(4) . ?
Cl1 O14 1.443(4) . ?
Cl2 O23 1.436(5) . ?
Cl2 O24 1.436(4) . ?
Cl2 O22 1.436(4) . ?
Cl2 O21 1.449(4) . ?

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
C10A Hg1 C1A 179.0(2) . . ?
C10A Hg1 Ag1 89.76(14) . . ?
C1A Hg1 Ag1 90.94(15) . . ?
N1A Ag1 N2A 158.52(16) . . ?
N1A Ag1 N1SA 102.11(17) . . ?
N2A Ag1 N1SA 98.84(17) . . ?
N1A Ag1 Hg1 78.92(12) . . ?
N2A Ag1 Hg1 80.16(12) . . ?
N1SA Ag1 Hg1 178.92(13) . . ?
C2A C1A C6A 119.2(5) . . ?
C2A C1A Hg1 119.2(4) . . ?
C6A C1A Hg1 121.3(4) . . ?
C1A C2A C3A 120.2(5) . . ?
C1A C2A H7AA 119.9 . . ?
C3A C2A H7AA 119.9 . . ?
C4A C3A C2A 120.6(5) . . ?
C4A C3A H8AA 119.7 . . ?
C2A C3A H8AA 119.7 . . ?
C3A C4A C5A 121.5(5) . . ?
C3A C4A H9AA 119.2 . . ?
C5A C4A H9AA 119.2 . . ?
C9A C5A C6A 120.9(5) . . ?
C9A C5A C4A 121.5(5) . . ?
C6A C5A C4A 117.7(5) . . ?
N1A C6A C1A 120.3(4) . . ?
N1A C6A C5A 118.9(5) . . ?
C1A C6A C5A 120.7(5) . . ?
C7A N1A C6A 119.0(4) . . ?
C7A N1A Ag1 112.9(3) . . ?
C6A N1A Ag1 127.8(4) . . ?
N1A C7A C8A 123.5(5) . . ?
N1A C7A H1AA 118.3 . . ?
C8A C7A H1AA 118.3 . . ?
C9A C8A C7A 119.1(5) . . ?
C9A C8A H2AA 120.5 . . ?
C7A C8A H2AA 120.5 . . ?
C8A C9A C5A 118.6(5) . . ?
C8A C9A H3AA 120.7 . . ?
C5A C9A H3AA 120.7 . . ?
C11A C10A C15A 119.1(5) . . ?
C11A C10A Hg1 118.9(4) . . ?
C15A C10A Hg1 121.5(4) . . ?
C10A C11A C12A 122.6(5) . . ?
C10A C11A H7BA 118.7 . . ?
C12A C11A H7BA 118.7 . . ?
C13A C12A C11A 118.8(5) . . ?
C13A C12A H8BA 120.6 . . ?
C11A C12A H8BA 120.6 . . ?
C12A C13A C14A 120.8(5) . . ?
C12A C13A H9BA 119.6 . . ?
C14A C13A H9BA 119.6 . . ?
C13A C14A C18A 122.2(5) . . ?
C13A C14A C15A 120.9(5) . . ?
C18A C14A C15A 116.9(5) . . ?
N2A C15A C14A 121.2(5) . . ?
N2A C15A C10A 121.1(5) . . ?
C14A C15A C10A 117.8(5) . . ?
C16A N2A C15A 119.2(5) . . ?
C16A N2A Ag1 113.9(4) . . ?
C15A N2A Ag1 126.8(3) . . ?
N2A C16A C17A 122.9(6) . . ?
N2A C16A H1BA 118.6 . . ?
C17A C16A H1BA 118.6 . . ?
C18A C17A C16A 120.2(5) . . ?
C18A C17A H2BA 119.9 . . ?
C16A C17A H2BA 119.9 . . ?
C17A C18A C14A 119.6(5) . . ?
C17A C18A H3BA 120.2 . . ?
C14A C18A H3BA 120.2 . . ?
C1SA N1SA Ag1 177.5(5) . . ?
N1SA C1SA C2SA 178.4(8) . . ?
C1SA C2SA H1S1 109.5 . . ?
C1SA C2SA H1S2 109.5 . . ?
H1S1 C2SA H1S2 109.5 . . ?
C1SA C2SA H1S3 109.5 . . ?
H1S1 C2SA H1S3 109.5 . . ?
H1S2 C2SA H1S3 109.5 . . ?
C1SA C2SA H1S4 113(6) . . ?
C1SA C2SA H1S5 117(6) . . ?
H1S4 C2SA H1S5 112(8) . . ?
C1SA C2SA H1S6 114(6) . . ?
H1S4 C2SA H1S6 78(7) . . ?
H1S5 C2SA H1S6 116(8) . . ?
C10B Hg2 C1B 179.5(2) . . ?
C10B Hg2 Ag2 89.43(16) . . ?
C1B Hg2 Ag2 90.79(16) . . ?
N2B Ag2 N1B 159.65(17) . . ?
N2B Ag2 N1SB 98.88(18) . . ?
N1B Ag2 N1SB 101.45(18) . . ?
N2B Ag2 Hg2 80.48(12) . . ?
N1B Ag2 Hg2 79.34(12) . . ?
N1SB Ag2 Hg2 175.08(13) . . ?
C2B C1B C6B 117.8(5) . . ?
C2B C1B Hg2 121.2(4) . . ?
C6B C1B Hg2 120.8(4) . . ?
C1B C2B C3B 123.4(5) . . ?
C1B C2B H7CA 118.3 . . ?
C3B C2B H7CA 118.3 . . ?
C4B C3B C2B 119.3(5) . . ?
C4B C3B H8CA 120.4 . . ?
C2B C3B H8CA 120.4 . . ?
C3B C4B C5B 119.9(5) . . ?
C3B C4B H9CA 120.0 . . ?
C5B C4B H9CA 120.0 . . ?
C4B C5B C6B 120.3(5) . . ?
C4B C5B C9B 121.6(5) . . ?
C6B C5B C9B 118.1(5) . . ?
N1B C6B C5B 120.8(5) . . ?
N1B C6B C1B 120.0(5) . . ?
C5B C6B C1B 119.2(5) . . ?
C7B N1B C6B 118.8(5) . . ?
C7B N1B Ag2 112.4(4) . . ?
C6B N1B Ag2 128.6(4) . . ?
N1B C7B C8B 122.9(5) . . ?
N1B C7B H1CA 118.5 . . ?
C8B C7B H1CA 118.5 . . ?
C9B C8B C7B 119.6(5) . . ?
C9B C8B H2CA 120.2 . . ?
C7B C8B H2CA 120.2 . . ?
C8B C9B C5B 119.7(5) . . ?
C8B C9B H3CA 120.1 . . ?
C5B C9B H3CA 120.1 . . ?
C11B C10B C15B 117.7(5) . . ?
C11B C10B Hg2 119.2(4) . . ?
C15B C10B Hg2 122.7(4) . . ?
C10B C11B C12B 122.5(6) . . ?
C10B C11B H7DA 118.7 . . ?
C12B C11B H7DA 118.7 . . ?
C13B C12B C11B 120.3(6) . . ?
C13B C12B H8DA 119.9 . . ?
C11B C12B H8DA 119.9 . . ?
C12B C13B C14B 120.2(5) . . ?
C12B C13B H9DA 119.9 . . ?
C14B C13B H9DA 119.9 . . ?
C18B C14B C13B 122.2(5) . . ?
C18B C14B C15B 118.9(5) . . ?
C13B C14B C15B 118.9(5) . . ?
N2B C15B C10B 119.9(5) . . ?
N2B C15B C14B 119.9(5) . . ?
C10B C15B C14B 120.3(5) . . ?
C16B N2B C15B 118.5(5) . . ?
C16B N2B Ag2 114.4(4) . . ?
C15B N2B Ag2 127.1(4) . . ?
N2B C16B C17B 124.1(5) . . ?
N2B C16B H1DA 117.9 . . ?
C17B C16B H1DA 117.9 . . ?
C18B C17B C16B 118.6(5) . . ?
C18B C17B H2DA 120.7 . . ?
C16B C17B H2DA 120.7 . . ?
C17B C18B C14B 120.0(5) . . ?
C17B C18B H3DA 120.0 . . ?
C14B C18B H3DA 120.0 . . ?
C1SB N1SB Ag2 175.3(6) . . ?
N1SB C1SB C2SB 178.9(8) . . ?
C1SB C2SB H2S1 109.5 . . ?
C1SB C2SB H2S2 109.5 . . ?
H2S1 C2SB H2S2 109.5 . . ?
C1SB C2SB H2S3 109.5 . . ?
H2S1 C2SB H2S3 109.5 . . ?
H2S2 C2SB H2S3 109.5 . . ?
C1SB C2SB H2S4 116(10) . . ?
C1SB C2SB H2S5 110(10) . . ?
H2S4 C2SB H2S5 103(10) . . ?
C1SB C2SB H2S6 120(10) . . ?
H2S4 C2SB H2S6 97(10) . . ?
H2S5 C2SB H2S6 109(10) . . ?
O12 Cl1 O11 109.4(3) . . ?
O12 Cl1 O13 110.1(3) . . ?
O11 Cl1 O13 109.0(3) . . ?
O12 Cl1 O14 109.7(3) . . ?
O11 Cl1 O14 109.0(3) . . ?
O13 Cl1 O14 109.7(3) . . ?
O23 Cl2 O24 109.5(3) . . ?
O23 Cl2 O22 109.8(3) . . ?
O24 Cl2 O22 109.3(3) . . ?
O23 Cl2 O21 109.2(3) . . ?
O24 Cl2 O21 109.4(3) . . ?
O22 Cl2 O21 109.6(3) . . ?

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
C6A C1A C2A C3A -0.5(8) . . . . ?
Hg1 C1A C2A C3A 172.9(4) . . . . ?
C1A C2A C3A C4A -0.5(9) . . . . ?
C2A C3A C4A C5A 2.3(9) . . . . ?
C3A C4A C5A C9A 176.4(5) . . . . ?
C3A C4A C5A C6A -3.2(8) . . . . ?
C2A C1A C6A N1A -178.0(5) . . . . ?
Hg1 C1A C6A N1A 8.8(7) . . . . ?
C2A C1A C6A C5A -0.4(8) . . . . ?
Hg1 C1A C6A C5A -173.6(4) . . . . ?
C9A C5A C6A N1A 0.2(8) . . . . ?
C4A C5A C6A N1A 179.8(5) . . . . ?
C9A C5A C6A C1A -177.4(5) . . . . ?
C4A C5A C6A C1A 2.2(8) . . . . ?
C1A C6A N1A C7A 175.4(5) . . . . ?
C5A C6A N1A C7A -2.2(7) . . . . ?
C1A C6A N1A Ag1 -10.7(7) . . . . ?
C5A C6A N1A Ag1 171.7(4) . . . . ?
C6A N1A C7A C8A 2.2(8) . . . . ?
Ag1 N1A C7A C8A -172.6(4) . . . . ?
N1A C7A C8A C9A -0.2(9) . . . . ?
C7A C8A C9A C5A -1.9(8) . . . . ?
C6A C5A C9A C8A 1.8(8) . . . . ?
C4A C5A C9A C8A -177.8(5) . . . . ?
C15A C10A C11A C12A 0.5(9) . . . . ?
Hg1 C10A C11A C12A 172.5(4) . . . . ?
C10A C11A C12A C13A -1.2(9) . . . . ?
C11A C12A C13A C14A 1.6(9) . . . . ?
C12A C13A C14A C18A 179.6(5) . . . . ?
C12A C13A C14A C15A -1.4(8) . . . . ?
C13A C14A C15A N2A 179.0(5) . . . . ?
C18A C14A C15A N2A -1.9(8) . . . . ?
C13A C14A C15A C10A 0.6(8) . . . . ?
C18A C14A C15A C10A 179.7(5) . . . . ?
C11A C10A C15A N2A -178.6(5) . . . . ?
Hg1 C10A C15A N2A 9.6(7) . . . . ?
C11A C10A C15A C14A -0.1(8) . . . . ?
Hg1 C10A C15A C14A -172.0(4) . . . . ?
C14A C15A N2A C16A 1.9(8) . . . . ?
C10A C15A N2A C16A -179.7(5) . . . . ?
C14A C15A N2A Ag1 178.3(4) . . . . ?
C10A C15A N2A Ag1 -3.3(7) . . . . ?
C15A N2A C16A C17A -2.0(8) . . . . ?
Ag1 N2A C16A C17A -178.9(4) . . . . ?
N2A C16A C17A C18A 2.1(9) . . . . ?
C16A C17A C18A C14A -2.0(9) . . . . ?
C13A C14A C18A C17A -179.0(5) . . . . ?
C15A C14A C18A C17A 1.9(8) . . . . ?
C6B C1B C2B C3B -3.2(8) . . . . ?
Hg2 C1B C2B C3B 172.7(4) . . . . ?
C1B C2B C3B C4B 1.1(8) . . . . ?
C2B C3B C4B C5B 2.3(8) . . . . ?
C3B C4B C5B C6B -3.3(8) . . . . ?
C3B C4B C5B C9B 175.6(5) . . . . ?
C4B C5B C6B N1B -179.8(5) . . . . ?
C9B C5B C6B N1B 1.2(7) . . . . ?
C4B C5B C6B C1B 1.1(7) . . . . ?
C9B C5B C6B C1B -177.9(5) . . . . ?
C2B C1B C6B N1B -177.0(5) . . . . ?
Hg2 C1B C6B N1B 7.1(6) . . . . ?
C2B C1B C6B C5B 2.1(7) . . . . ?
Hg2 C1B C6B C5B -173.9(4) . . . . ?
C5B C6B N1B C7B -1.6(7) . . . . ?
C1B C6B N1B C7B 177.5(5) . . . . ?
C5B C6B N1B Ag2 173.6(4) . . . . ?
C1B C6B N1B Ag2 -7.3(7) . . . . ?
C6B N1B C7B C8B 0.3(7) . . . . ?
Ag2 N1B C7B C8B -175.7(4) . . . . ?
N1B C7B C8B C9B 1.5(8) . . . . ?
C7B C8B C9B C5B -1.8(8) . . . . ?
C4B C5B C9B C8B -178.4(5) . . . . ?
C6B C5B C9B C8B 0.5(8) . . . . ?
C15B C10B C11B C12B -0.2(8) . . . . ?
Hg2 C10B C11B C12B 173.4(4) . . . . ?
C10B C11B C12B C13B -0.6(8) . . . . ?
C11B C12B C13B C14B 0.6(8) . . . . ?
C12B C13B C14B C18B 178.8(5) . . . . ?
C12B C13B C14B C15B 0.2(8) . . . . ?
C11B C10B C15B N2B -179.5(5) . . . . ?
Hg2 C10B C15B N2B 7.1(7) . . . . ?
C11B C10B C15B C14B 0.9(7) . . . . ?
Hg2 C10B C15B C14B -172.4(4) . . . . ?
C18B C14B C15B N2B 0.9(7) . . . . ?
C13B C14B C15B N2B 179.5(5) . . . . ?
C18B C14B C15B C10B -179.6(5) . . . . ?
C13B C14B C15B C10B -1.0(7) . . . . ?
C10B C15B N2B C16B 179.7(5) . . . . ?
C14B C15B N2B C16B -0.8(7) . . . . ?
C10B C15B N2B Ag2 -2.7(7) . . . . ?
C14B C15B N2B Ag2 176.8(4) . . . . ?
C15B N2B C16B C17B 0.5(8) . . . . ?
Ag2 N2B C16B C17B -177.4(4) . . . . ?
N2B C16B C17B C18B -0.3(8) . . . . ?
C16B C17B C18B C14B 0.4(8) . . . . ?
C13B C14B C18B C17B -179.3(5) . . . . ?
C15B C14B C18B C17B -0.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7A H1AA N1SA 0.95 2.69 3.423(7) 134.6 . yes
C7A H1AA O14 0.95 2.57 3.335(7) 137.6 2_566 yes
C16A H1BA N1SA 0.95 2.60 3.339(8) 134.5 . yes
C2SA H1S5 O13 0.85(10) 2.74(11) 3.426(9) 139(10) 1_554 yes
C7B H1CA N1SB 0.95 2.63 3.376(8) 135.3 . yes
C7B H1CA O22 0.95 2.60 3.315(8) 132.6 1_556 yes
C16B H1DA N1SB 0.95 2.59 3.335(8) 135.0 . yes
C2SB H2S5 O21 0.71(17) 2.92(19) 3.439(9) 133(24) 2_655 yes
C2SB H2S2 O24 0.98 2.52 3.215(9) 128.2 1_456 yes
C2SB H2S3 O23 0.98 2.58 3.500(10) 156.2 1_556 yes

_refine_diff_density_max         1.503
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.228

####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1880066'
loop_
_audit_author_name
_audit_author_address
'Ray J Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 Cu1.81 F6 Hg2.19 N4 O6 S2'
_chemical_formula_sum            'C38 H24 Cu1.81 F6 Hg2.19 N4 O6 S2'
_chemical_formula_weight         1364.34

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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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                   6.8295(2)
_cell_length_b                   22.1537(5)
_cell_length_c                   12.7650(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.436(3)
_cell_angle_gamma                90
_cell_volume                     1892.98(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15216
_cell_measurement_theta_min      2.4550
_cell_measurement_theta_max      31.1910

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_F_000             1283
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    10.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33724
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         31.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5803
_reflns_number_gt                4909
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_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)+(0.0280P)²+3.3919P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5803
_refine_ls_number_parameters     306
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.101
_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
Hg Hg 0.23720(2) 0.52763(2) 0.46749(2) 0.02421(6) Uani 1 1 d . . . . .
Cu Cu 0.3399(6) 0.46358(19) 0.6435(2) 0.0248(5) Uani 0.9061(17) 1 d . U P A 1
HgA Hg 0.331(2) 0.4618(6) 0.6658(8) 0.0276(13) Uani 0.0939(17) 1 d . U P A 2
N1 N 0.3972(5) 0.53856(15) 0.7207(3) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.2443(5) 0.39286(14) 0.5626(3) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.3211(6) 0.60232(17) 0.5619(3) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.3147(7) 0.6595(2) 0.5199(4) 0.0325(10) Uani 1 1 d . . . . .
H2A H 0.272352 0.664719 0.445000 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3689(7) 0.71050(19) 0.5845(4) 0.0361(11) Uani 1 1 d . . . . .
H3A H 0.361940 0.749423 0.552709 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4310(7) 0.70475(19) 0.6918(4) 0.0352(11) Uani 1 1 d . . . . .
H4A H 0.468456 0.739487 0.734743 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4400(6) 0.64694(19) 0.7395(4) 0.0273(9) Uani 1 1 d . . . . .
C6 C 0.5035(7) 0.6385(2) 0.8513(4) 0.0365(11) Uani 1 1 d . . . . .
H6A H 0.542626 0.672200 0.896518 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5085(8) 0.5820(2) 0.8937(4) 0.0378(11) Uani 1 1 d . . . . .
H7A H 0.547469 0.576029 0.968629 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4559(7) 0.5335(2) 0.8258(4) 0.0318(10) Uani 1 1 d . . . . .
H8A H 0.462133 0.494237 0.856254 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3852(6) 0.59563(17) 0.6745(3) 0.0216(8) Uani 1 1 d . . . . .
C10 C 0.1620(5) 0.44600(18) 0.3930(3) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.0964(6) 0.4424(2) 0.2830(4) 0.0296(9) Uani 1 1 d . . . . .
H11A H 0.083124 0.478521 0.241965 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0491(6) 0.3868(2) 0.2304(4) 0.0322(10) Uani 1 1 d . . . . .
H12A H 0.002724 0.385848 0.155159 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0694(6) 0.3346(2) 0.2868(4) 0.0285(9) Uani 1 1 d . . . . .
H13A H 0.039144 0.297256 0.250701 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1356(6) 0.33526(18) 0.3994(3) 0.0225(8) Uani 1 1 d . . . . .
C15 C 0.1567(6) 0.28174(18) 0.4595(4) 0.0292(9) Uani 1 1 d . . . . .
H15A H 0.127575 0.243877 0.425008 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2190(7) 0.28444(19) 0.5674(4) 0.0307(9) Uani 1 1 d . . . . .
H16A H 0.235391 0.248550 0.608943 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2587(7) 0.34084(19) 0.6163(4) 0.0298(9) Uani 1 1 d . . . . .
H17A H 0.298143 0.342174 0.691930 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1825(6) 0.39170(18) 0.4521(3) 0.0217(8) Uani 1 1 d . . . . .
S1 S 0.7113(2) 0.37432(5) 0.79916(10) 0.0282(3) Uani 0.935(3) 1 d D . P A 1
O1 O 0.6715(6) 0.42332(14) 0.7243(3) 0.0382(9) Uani 0.935(3) 1 d D . P A 1
O2 O 0.5682(7) 0.3705(2) 0.8672(4) 0.0536(11) Uani 0.935(3) 1 d D . P A 1
O3 O 0.7602(7) 0.31819(15) 0.7577(3) 0.0398(9) Uani 0.935(3) 1 d D . P A 1
C1T C 0.9382(9) 0.3972(3) 0.8885(5) 0.0461(14) Uani 0.935(3) 1 d D . P A 1
F1 F 0.9149(7) 0.44812(16) 0.9386(3) 0.0617(12) Uani 0.935(3) 1 d D . P A 1
F2 F 1.0004(7) 0.35600(17) 0.9627(3) 0.0729(15) Uani 0.935(3) 1 d D . P A 1
F3 F 1.0844(6) 0.4062(2) 0.8354(4) 0.0789(14) Uani 0.935(3) 1 d D . P A 1
S1A S 0.773(3) 0.3792(7) 0.7723(12) 0.0282(3) Uani 0.065(3) 1 d D . P A 2
O1A O 0.597(3) 0.4130(14) 0.779(2) 0.0382(9) Uani 0.065(3) 1 d D . P A 2
O2A O 0.736(6) 0.3157(7) 0.760(2) 0.0536(11) Uani 0.065(3) 1 d D . P A 2
O3A O 0.895(4) 0.4033(15) 0.7047(16) 0.0398(9) Uani 0.065(3) 1 d D . P A 2
C1TA C 0.924(3) 0.3858(10) 0.9049(14) 0.0461(14) Uani 0.065(3) 1 d D . P A 2
F1A F 0.840(5) 0.3593(17) 0.9775(13) 0.0617(12) Uani 0.065(3) 1 d D . P A 2
F2A F 1.102(4) 0.361(2) 0.911(2) 0.0729(15) Uani 0.065(3) 1 d D . P A 2
F3A F 0.952(7) 0.4433(11) 0.933(2) 0.0789(14) Uani 0.065(3) 1 d D . P A 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
Hg C1 2.060(4) . ?
Hg C10 2.061(4) . ?
Hg Cu 2.632(3) . ?
Hg HgA 2.881(10) . ?
Cu N2 1.918(5) . ?
Cu N1 1.932(5) . ?
Cu O1 2.463(6) . ?
HgA N1 1.860(14) . ?
HgA N2 2.028(14) . ?
HgA O1A 2.34(2) . ?
N1 C8 1.327(6) . ?
N1 C9 1.391(5) . ?
N2 C17 1.334(5) . ?
N2 C18 1.391(5) . ?
C1 C2 1.372(6) . ?
C1 C9 1.425(6) . ?
C2 C3 1.404(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.357(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(6) . ?
C4 H4A 0.9500 . ?
C5 C9 1.414(6) . ?
C5 C6 1.419(7) . ?
C6 C7 1.360(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.389(6) . ?
C10 C18 1.412(5) . ?
C11 C12 1.411(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.354(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.418(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.404(6) . ?
C14 C18 1.426(5) . ?
C15 C16 1.360(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.399(6) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
S1 O3 1.417(4) . ?
S1 O2 1.433(4) . ?
S1 O1 1.436(3) . ?
S1 C1T 1.805(6) . ?
C1T F1 1.321(6) . ?
C1T F2 1.323(6) . ?
C1T F3 1.329(8) . ?
S1A O3A 1.417(4) . ?
S1A O2A 1.433(5) . ?
S1A O1A 1.436(4) . ?
S1A C1TA 1.805(6) . ?
C1TA F1A 1.321(7) . ?
C1TA F2A 1.323(7) . ?
C1TA F3A 1.329(8) . ?

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
C1 Hg C10 171.86(16) . . ?
C1 Hg Cu 86.43(14) . . ?
C10 Hg Cu 85.45(15) . . ?
C1 Hg HgA 84.5(3) . . ?
C10 Hg HgA 87.3(3) . . ?
N2 Cu N1 171.9(3) . . ?
N2 Cu O1 96.7(2) . . ?
N1 Cu O1 91.2(2) . . ?
N2 Cu Hg 88.65(16) . . ?
N1 Cu Hg 87.96(17) . . ?
O1 Cu Hg 128.33(16) . . ?
N1 HgA N2 162.1(6) . . ?
N1 HgA O1A 95.1(10) . . ?
N2 HgA O1A 98.2(9) . . ?
N1 HgA Hg 82.2(4) . . ?
N2 HgA Hg 79.9(3) . . ?
O1A HgA Hg 141.7(9) . . ?
C8 N1 C9 119.1(4) . . ?
C8 N1 HgA 107.8(4) . . ?
C9 N1 HgA 133.0(4) . . ?
C8 N1 Cu 115.7(3) . . ?
C9 N1 Cu 125.2(3) . . ?
C17 N2 C18 118.8(4) . . ?
C17 N2 Cu 116.5(3) . . ?
C18 N2 Cu 124.3(3) . . ?
C17 N2 HgA 109.6(4) . . ?
C18 N2 HgA 131.6(4) . . ?
C2 C1 C9 118.0(4) . . ?
C2 C1 Hg 122.0(3) . . ?
C9 C1 Hg 120.0(3) . . ?
C1 C2 C3 122.0(5) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C9 C5 C4 119.4(4) . . ?
C9 C5 C6 118.5(4) . . ?
C4 C5 C6 122.1(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N1 C8 C7 123.8(4) . . ?
N1 C8 H8A 118.1 . . ?
C7 C8 H8A 118.1 . . ?
N1 C9 C5 119.7(4) . . ?
N1 C9 C1 120.2(4) . . ?
C5 C9 C1 120.1(4) . . ?
C11 C10 C18 118.0(4) . . ?
C11 C10 Hg 121.2(3) . . ?
C18 C10 Hg 120.8(3) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 C18 119.6(4) . . ?
C13 C14 C18 118.9(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 123.7(4) . . ?
N2 C17 H17A 118.2 . . ?
C16 C17 H17A 118.2 . . ?
N2 C18 C10 120.3(3) . . ?
N2 C18 C14 119.3(4) . . ?
C10 C18 C14 120.4(4) . . ?
O3 S1 O2 114.5(3) . . ?
O3 S1 O1 116.3(2) . . ?
O2 S1 O1 112.7(3) . . ?
O3 S1 C1T 104.3(3) . . ?
O2 S1 C1T 103.7(3) . . ?
O1 S1 C1T 103.5(3) . . ?
S1 O1 Cu 126.1(2) . . ?
F1 C1T F2 107.2(5) . . ?
F1 C1T F3 107.0(5) . . ?
F2 C1T F3 107.6(5) . . ?
F1 C1T S1 112.0(4) . . ?
F2 C1T S1 111.8(4) . . ?
F3 C1T S1 110.9(4) . . ?
O3A S1A O2A 114.5(4) . . ?
O3A S1A O1A 116.2(4) . . ?
O2A S1A O1A 112.7(4) . . ?
O3A S1A C1TA 104.2(4) . . ?
O2A S1A C1TA 103.7(4) . . ?
O1A S1A C1TA 103.5(4) . . ?
S1A O1A HgA 139.5(14) . . ?
F1A C1TA F2A 107.2(6) . . ?
F1A C1TA F3A 107.0(6) . . ?
F2A C1TA F3A 107.6(6) . . ?
F1A C1TA S1A 112.1(5) . . ?
F2A C1TA S1A 111.8(5) . . ?
F3A C1TA S1A 110.9(5) . . ?

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
N2 HgA N1 C8 -178(2) . . . . ?
O1A HgA N1 C8 -39.7(8) . . . . ?
Hg HgA N1 C8 178.9(3) . . . . ?
N2 HgA N1 C9 6(3) . . . . ?
O1A HgA N1 C9 144.4(8) . . . . ?
Hg HgA N1 C9 2.9(7) . . . . ?
C9 C1 C2 C3 0.0(6) . . . . ?
Hg C1 C2 C3 179.0(3) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C9 0.5(6) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C9 C5 C6 C7 -0.8(6) . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C8 1.7(7) . . . . ?
C9 N1 C8 C7 -0.6(7) . . . . ?
HgA N1 C8 C7 -177.2(6) . . . . ?
Cu N1 C8 C7 178.2(4) . . . . ?
C6 C7 C8 N1 -1.0(8) . . . . ?
C8 N1 C9 C5 1.5(6) . . . . ?
HgA N1 C9 C5 177.1(6) . . . . ?
Cu N1 C9 C5 -177.1(3) . . . . ?
C8 N1 C9 C1 -179.5(4) . . . . ?
HgA N1 C9 C1 -3.9(8) . . . . ?
Cu N1 C9 C1 1.9(5) . . . . ?
C4 C5 C9 N1 178.8(4) . . . . ?
C6 C5 C9 N1 -0.9(6) . . . . ?
C4 C5 C9 C1 -0.2(6) . . . . ?
C6 C5 C9 C1 -179.9(4) . . . . ?
C2 C1 C9 N1 -179.0(4) . . . . ?
Hg C1 C9 N1 2.0(5) . . . . ?
C2 C1 C9 C5 0.0(6) . . . . ?
Hg C1 C9 C5 -179.1(3) . . . . ?
C18 C10 C11 C12 0.6(6) . . . . ?
Hg C10 C11 C12 178.4(3) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C12 C13 C14 C18 -0.7(6) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C18 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C18 N2 C17 C16 1.4(6) . . . . ?
Cu N2 C17 C16 -171.9(4) . . . . ?
HgA N2 C17 C16 -176.8(5) . . . . ?
C15 C16 C17 N2 -1.9(7) . . . . ?
C17 N2 C18 C10 178.8(4) . . . . ?
Cu N2 C18 C10 -8.4(5) . . . . ?
HgA N2 C18 C10 -3.5(7) . . . . ?
C17 N2 C18 C14 0.2(5) . . . . ?
Cu N2 C18 C14 173.0(3) . . . . ?
HgA N2 C18 C14 178.0(5) . . . . ?
C11 C10 C18 N2 -178.9(3) . . . . ?
Hg C10 C18 N2 3.3(5) . . . . ?
C11 C10 C18 C14 -0.3(5) . . . . ?
Hg C10 C18 C14 -178.2(3) . . . . ?
C15 C14 C18 N2 -1.4(5) . . . . ?
C13 C14 C18 N2 179.0(3) . . . . ?
C15 C14 C18 C10 -179.9(4) . . . . ?
C13 C14 C18 C10 0.4(5) . . . . ?
O3 S1 O1 Cu 103.2(3) . . . . ?
O2 S1 O1 Cu -31.8(4) . . . . ?
C1T S1 O1 Cu -143.2(3) . . . . ?
O3 S1 C1T F1 -176.9(4) . . . . ?
O2 S1 C1T F1 -56.8(5) . . . . ?
O1 S1 C1T F1 61.1(5) . . . . ?
O3 S1 C1T F2 -56.6(6) . . . . ?
O2 S1 C1T F2 63.5(5) . . . . ?
O1 S1 C1T F2 -178.6(4) . . . . ?
O3 S1 C1T F3 63.6(5) . . . . ?
O2 S1 C1T F3 -176.3(4) . . . . ?
O1 S1 C1T F3 -58.5(5) . . . . ?
O3A S1A O1A HgA 46(3) . . . . ?
O2A S1A O1A HgA -89(3) . . . . ?
C1TA S1A O1A HgA 159(3) . . . . ?
O3A S1A C1TA F1A -173(2) . . . . ?
O2A S1A C1TA F1A -53(2) . . . . ?
O1A S1A C1TA F1A 65(2) . . . . ?
O3A S1A C1TA F2A -53(2) . . . . ?
O2A S1A C1TA F2A 67(2) . . . . ?
O1A S1A C1TA F2A -175(2) . . . . ?
O3A S1A C1TA F3A 67(2) . . . . ?
O2A S1A C1TA F3A -173(2) . . . . ?
O1A S1A C1TA F3A -55(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A O2 0.95 2.66 3.366(6) 131.6 3_667 yes
C8 H8A O1A 0.95 2.33 2.94(3) 121.6 . yes
C17 H17A O1A 0.95 2.64 3.21(3) 119.1 . yes

_refine_diff_density_max         0.937
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.180

