# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1455629'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Hg1.50 N O3 S'
_chemical_formula_weight         765.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.9653(8)
_cell_length_b                   24.1931(17)
_cell_length_c                   10.7357(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.070(2)
_cell_angle_gamma                90.00
_cell_volume                     2843.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1791
_cell_measurement_theta_min      5.0
_cell_measurement_theta_max      38.7

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    8.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
Data were corrected for absortion effects using the program 
SADABS (Sheldrick, G.M.; 1996). 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14350
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.35
_reflns_number_total             5536
_reflns_number_gt                2489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0041P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5536
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   0.701
_refine_ls_restrained_S_all      0.701
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.35592(3) 0.546758(14) 0.49699(3) 0.04895(11) Uani 1 1 d . . .
C11 C 0.3389(8) 0.6285(3) 0.4449(8) 0.045(2) Uani 1 1 d . . .
C12 C 0.3779(7) 0.6458(3) 0.3311(8) 0.056(3) Uani 1 1 d . . .
H12 H 0.4152 0.6202 0.2807 0.067 Uiso 1 1 calc R . .
C13 C 0.3635(9) 0.6995(4) 0.2892(9) 0.072(3) Uani 1 1 d . . .
H13 H 0.3923 0.7099 0.2127 0.086 Uiso 1 1 calc R . .
C14 C 0.3071(10) 0.7369(4) 0.3605(11) 0.081(4) Uani 1 1 d . . .
H14 H 0.2957 0.7729 0.3318 0.097 Uiso 1 1 calc R . .
C15 C 0.2666(9) 0.7222(4) 0.4745(10) 0.077(3) Uani 1 1 d . . .
H15 H 0.2291 0.7481 0.5237 0.093 Uiso 1 1 calc R . .
C16 C 0.2822(8) 0.6683(4) 0.5156(8) 0.066(3) Uani 1 1 d . . .
H16 H 0.2539 0.6583 0.5925 0.079 Uiso 1 1 calc R . .
S1 S 0.3406(2) 0.44963(9) 0.51424(18) 0.0577(7) Uani 1 1 d . . .
O2 O 0.4109(6) 0.4723(2) 0.8759(5) 0.072(2) Uani 1 1 d . . .
O1 O 0.4475(5) 0.5253(2) 0.7161(4) 0.0541(17) Uani 1 1 d . . .
O3 O 0.0758(7) 0.3553(3) 0.7778(6) 0.077(2) Uani 1 1 d . . .
C1 C 0.4036(8) 0.4826(3) 0.7634(8) 0.044(2) Uani 1 1 d . . .
C2 C 0.3449(7) 0.4390(3) 0.6765(6) 0.032(2) Uani 1 1 d . . .
C3 C 0.2989(7) 0.3921(3) 0.7227(7) 0.045(2) Uani 1 1 d . . .
H3 H 0.3029 0.3895 0.8092 0.054 Uiso 1 1 calc R . .
C4 C 0.2440(9) 0.3450(3) 0.6568(8) 0.045(2) Uani 1 1 d . . .
C5 C 0.1293(10) 0.3261(4) 0.6855(9) 0.057(3) Uani 1 1 d . . .
C6 C 0.0748(10) 0.2808(4) 0.6230(9) 0.073(3) Uani 1 1 d . . .
H6 H -0.0022 0.2685 0.6425 0.088 Uiso 1 1 calc R . .
C7 C 0.1368(11) 0.2555(4) 0.5339(10) 0.070(3) Uani 1 1 d . . .
H7 H 0.1008 0.2252 0.4936 0.084 Uiso 1 1 calc R . .
C8 C 0.2475(11) 0.2716(4) 0.5000(8) 0.072(3) Uani 1 1 d . . .
H8 H 0.2864 0.2536 0.4368 0.087 Uiso 1 1 calc R . .
C9 C 0.3034(9) 0.3178(4) 0.5653(8) 0.062(3) Uani 1 1 d . . .
H9 H 0.3808 0.3294 0.5453 0.074 Uiso 1 1 calc R . .
C51 C -0.0489(10) 0.3497(4) 0.7931(9) 0.111(4) Uani 1 1 d . . .
H51A H -0.0720 0.3727 0.8608 0.167 Uiso 1 1 calc R . .
H51B H -0.0671 0.3119 0.8112 0.167 Uiso 1 1 calc R . .
H51C H -0.0935 0.3608 0.7178 0.167 Uiso 1 1 calc R . .
Hg2 Hg 0.0000 0.5000 0.5000 0.06714(19) Uani 1 2 d S . .
C21 C 0.0367(8) 0.5588(4) 0.6372(8) 0.052(3) Uani 1 1 d . . .
C22 C -0.0256(8) 0.6105(4) 0.6335(7) 0.059(3) Uani 1 1 d . . .
H22 H -0.0854 0.6173 0.5707 0.070 Uiso 1 1 calc R . .
C23 C 0.0022(9) 0.6508(3) 0.7229(9) 0.067(3) Uani 1 1 d . . .
H23 H -0.0363 0.6850 0.7177 0.080 Uiso 1 1 calc R . .
C24 C 0.0869(10) 0.6399(4) 0.8192(8) 0.071(3) Uani 1 1 d . . .
H24 H 0.1031 0.6663 0.8807 0.085 Uiso 1 1 calc R . .
C25 C 0.1475(9) 0.5904(5) 0.8250(9) 0.075(3) Uani 1 1 d . . .
H25 H 0.2053 0.5836 0.8898 0.089 Uiso 1 1 calc R . .
C26 C 0.1233(8) 0.5508(4) 0.7354(9) 0.065(3) Uani 1 1 d . . .
H26 H 0.1660 0.5176 0.7403 0.078 Uiso 1 1 calc R . .
N1 N 0.3803(7) 0.4320(3) 1.1120(6) 0.0377(19) Uani 1 1 d . . .
H0A H 0.450(6) 0.453(3) 1.165(5) 0.045 Uiso 1 1 d . . .
H0B H 0.392(6) 0.446(3) 1.038(5) 0.045 Uiso 1 1 d . . .
C31 C 0.3980(8) 0.3714(3) 1.1038(7) 0.048(2) Uani 1 1 d . . .
H31 H 0.3324 0.3560 1.0488 0.058 Uiso 1 1 calc R . .
C32 C 0.5175(9) 0.3610(3) 1.0465(8) 0.096(4) Uani 1 1 d . . .
H32A H 0.5065 0.3634 0.9573 0.144 Uiso 1 1 calc R . .
H32B H 0.5465 0.3247 1.0694 0.144 Uiso 1 1 calc R . .
H32C H 0.5760 0.3881 1.0760 0.144 Uiso 1 1 calc R . .
C33 C 0.3928(9) 0.3449(3) 1.2299(7) 0.093(4) Uani 1 1 d . . .
H33A H 0.3146 0.3521 1.2629 0.139 Uiso 1 1 calc R . .
H33B H 0.4560 0.3600 1.2851 0.139 Uiso 1 1 calc R . .
H33C H 0.4042 0.3058 1.2224 0.139 Uiso 1 1 calc R . .
C34 C 0.2560(8) 0.4510(3) 1.1435(7) 0.052(2) Uani 1 1 d . . .
H34 H 0.2368 0.4341 1.2230 0.062 Uiso 1 1 calc R . .
C35 C 0.1575(8) 0.4353(3) 1.0479(7) 0.079(3) Uani 1 1 d . . .
H35A H 0.1551 0.3958 1.0394 0.119 Uiso 1 1 calc R . .
H35B H 0.1743 0.4517 0.9692 0.119 Uiso 1 1 calc R . .
H35C H 0.0802 0.4483 1.0739 0.119 Uiso 1 1 calc R . .
C36 C 0.2623(8) 0.5131(4) 1.1621(8) 0.088(3) Uani 1 1 d . . .
H36A H 0.3247 0.5217 1.2253 0.133 Uiso 1 1 calc R . .
H36B H 0.1850 0.5263 1.1875 0.133 Uiso 1 1 calc R . .
H36C H 0.2813 0.5305 1.0852 0.133 Uiso 1 1 calc R . .


_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 C11 2.062(7) . ?
Hg1 S1 2.364(2) . ?
Hg1 O1 2.561(5) . ?
Hg1 S1 3.338(3) 3_666 ?
Hg1 Hg2 4.0652(5) . ?
C11 C12 1.379(9) . ?
C11 C16 1.392(9) . ?
C12 C13 1.382(9) . ?
C13 C14 1.356(11) . ?
C14 C15 1.371(11) . ?
C15 C16 1.384(10) . ?
S1 C2 1.759(7) . ?
S1 Hg2 3.923(2) . ?
O2 C1 1.232(8) . ?
O1 C1 1.258(8) . ?
O3 C5 1.374(9) . ?
O3 C51 1.393(10) . ?
C1 C2 1.528(9) . ?
C2 C3 1.346(8) . ?
C3 C4 1.455(9) . ?
C4 C9 1.375(10) . ?
C4 C5 1.388(11) . ?
C5 C6 1.402(11) . ?
C6 C7 1.349(11) . ?
C7 C8 1.342(12) . ?
C8 C9 1.439(10) . ?
Hg2 C21 2.072(8) 3_566 ?
Hg2 C21 2.072(8) . ?
C21 C26 1.394(10) . ?
C21 C22 1.423(9) . ?
C22 C23 1.391(10) . ?
C23 C24 1.378(12) . ?
C24 C25 1.369(11) . ?
C25 C26 1.373(11) . ?
N1 C31 1.481(8) . ?
N1 C34 1.494(9) . ?
C31 C32 1.498(10) . ?
C31 C33 1.502(9) . ?
C34 C35 1.498(10) . ?
C34 C36 1.516(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
C11 Hg1 S1 165.8(2) . . ?
C11 Hg1 O1 117.9(2) . . ?
S1 Hg1 O1 75.70(12) . . ?
C11 Hg1 S1 92.3(2) . 3_666 ?
S1 Hg1 S1 95.98(7) . 3_666 ?
O1 Hg1 S1 72.28(13) . 3_666 ?
C11 Hg1 Hg2 101.3(2) . . ?
S1 Hg1 Hg2 69.53(6) . . ?
O1 Hg1 Hg2 105.42(12) . . ?
S1 Hg1 Hg2 165.26(4) 3_666 . ?
C12 C11 C16 116.3(8) . . ?
C12 C11 Hg1 120.1(7) . . ?
C16 C11 Hg1 123.5(7) . . ?
C11 C12 C13 122.5(8) . . ?
C14 C13 C12 119.4(9) . . ?
C13 C14 C15 120.7(10) . . ?
C14 C15 C16 119.3(9) . . ?
C15 C16 C11 121.9(8) . . ?
C2 S1 Hg1 103.0(2) . . ?
C2 S1 Hg2 93.4(3) . . ?
Hg1 S1 Hg2 76.10(6) . . ?
C1 O1 Hg1 113.4(5) . . ?
C5 O3 C51 119.6(8) . . ?
O2 C1 O1 123.8(8) . . ?
O2 C1 C2 117.5(7) . . ?
O1 C1 C2 118.6(7) . . ?
C3 C2 C1 120.7(7) . . ?
C3 C2 S1 119.8(6) . . ?
C1 C2 S1 119.4(6) . . ?
C2 C3 C4 129.4(7) . . ?
C9 C4 C5 118.1(9) . . ?
C9 C4 C3 121.5(9) . . ?
C5 C4 C3 120.4(9) . . ?
O3 C5 C4 114.7(9) . . ?
O3 C5 C6 124.1(10) . . ?
C4 C5 C6 121.3(9) . . ?
C7 C6 C5 118.4(10) . . ?
C8 C7 C6 123.9(11) . . ?
C7 C8 C9 117.4(10) . . ?
C4 C9 C8 120.9(9) . . ?
C21 Hg2 C21 179.999(2) 3_566 . ?
C21 Hg2 S1 87.8(3) 3_566 . ?
C21 Hg2 S1 92.2(3) . . ?
C21 Hg2 Hg1 109.6(2) 3_566 . ?
C21 Hg2 Hg1 70.4(2) . . ?
S1 Hg2 Hg1 34.36(3) . . ?
C26 C21 C22 116.7(8) . . ?
C26 C21 Hg2 122.7(7) . . ?
C22 C21 Hg2 120.6(7) . . ?
C23 C22 C21 120.6(9) . . ?
C24 C23 C22 119.8(9) . . ?
C25 C24 C23 120.5(9) . . ?
C24 C25 C26 120.1(10) . . ?
C25 C26 C21 122.1(9) . . ?
C31 N1 C34 116.2(7) . . ?
N1 C31 C32 108.1(7) . . ?
N1 C31 C33 110.9(6) . . ?
C32 C31 C33 112.0(8) . . ?
N1 C34 C35 113.6(7) . . ?
N1 C34 C36 107.4(7) . . ?
C35 C34 C36 111.6(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
N1 H0A O1 1.06(6) 1.73(6) 2.767(8) 164(5) 3_667
N1 H0A O2 1.06(6) 2.42(6) 3.254(8) 135(4) 3_667
N1 H0B O2 0.88(6) 1.87(6) 2.754(7) 176(6) .

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1455630'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 Hg N O3 S'
_chemical_formula_weight         588.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.977(3)
_cell_length_b                   10.614(3)
_cell_length_c                   12.809(3)
_cell_angle_alpha                111.613(4)
_cell_angle_beta                 95.651(4)
_cell_angle_gamma                109.288(4)
_cell_volume                     1152.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3966
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1425
_exptl_absorpt_correction_T_max  0.6861
_exptl_absorpt_process_details   'SADABS v.2008/1; (Sheldrick 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8905
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.18
_reflns_number_total             4102
_reflns_number_gt                3444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.0590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4102
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.440517(19) 0.28256(2) 0.979783(15) 0.05844(9) Uani 1 1 d . . .
S1 S 0.50817(13) 0.48721(16) 1.16027(10) 0.0622(3) Uani 1 1 d . . .
C11 C 0.3397(5) 0.0899(5) 0.8277(4) 0.0578(12) Uani 1 1 d . . .
O2 O 0.9189(3) 0.5432(4) 1.1658(3) 0.0628(9) Uani 1 1 d . . .
O1 O 0.7181(3) 0.3693(4) 1.0333(3) 0.0601(8) Uani 1 1 d . . .
C3 C 0.7573(5) 0.5894(5) 1.3290(4) 0.0422(10) Uani 1 1 d . . .
H3 H 0.8562 0.6072 1.3481 0.051 Uiso 1 1 calc R . .
C4 C 0.6953(5) 0.6391(5) 1.4284(3) 0.0447(10) Uani 1 1 d . . .
C1 C 0.7820(5) 0.4739(5) 1.1304(4) 0.0483(11) Uani 1 1 d . . .
C2 C 0.6930(4) 0.5222(5) 1.2152(3) 0.0399(9) Uani 1 1 d . . .
C6 C 0.6803(6) 0.6646(6) 1.6219(4) 0.0644(14) Uani 1 1 d . . .
H6 H 0.7099 0.6523 1.6874 0.077 Uiso 1 1 calc R . .
C5 C 0.7399(5) 0.6231(5) 1.5284(4) 0.0507(11) Uani 1 1 d . . .
C9 C 0.5942(5) 0.7033(5) 1.4288(4) 0.0535(11) Uani 1 1 d . . .
H9 H 0.5650 0.7176 1.3644 0.064 Uiso 1 1 calc R . .
C12 C 0.2448(7) 0.0847(7) 0.7394(5) 0.0787(16) Uani 1 1 d . . .
H12 H 0.2298 0.1697 0.7482 0.094 Uiso 1 1 calc R . .
C7 C 0.5783(6) 0.7236(6) 1.6190(5) 0.0717(16) Uani 1 1 d . . .
H7 H 0.5370 0.7487 1.6817 0.086 Uiso 1 1 calc R . .
C13 C 0.1717(8) -0.0403(9) 0.6394(6) 0.105(2) Uani 1 1 d . . .
H13 H 0.1071 -0.0405 0.5818 0.126 Uiso 1 1 calc R . .
C16 C 0.3598(7) -0.0387(7) 0.8114(6) 0.0837(18) Uani 1 1 d . . .
H16 H 0.4242 -0.0392 0.8687 0.100 Uiso 1 1 calc R . .
C8 C 0.5357(6) 0.7465(6) 1.5241(4) 0.0652(14) Uani 1 1 d . . .
H8 H 0.4689 0.7902 1.5236 0.078 Uiso 1 1 calc R . .
C15 C 0.2837(9) -0.1681(7) 0.7089(9) 0.114(3) Uani 1 1 d . . .
H15 H 0.2945 -0.2553 0.6987 0.137 Uiso 1 1 calc R . .
C14 C 0.1937(10) -0.1627(10) 0.6247(8) 0.121(3) Uani 1 1 d . . .
H14 H 0.1462 -0.2465 0.5551 0.145 Uiso 1 1 calc R . .
O3 O 0.8401(4) 0.5603(4) 1.5240(3) 0.0614(9) Uani 1 1 d . . .
N1 N 0.8826(4) 0.2541(4) 0.8885(3) 0.0453(8) Uani 1 1 d . . .
H1A H 0.9514 0.3264 0.8791 0.054 Uiso 1 1 calc R . .
H1B H 0.8347 0.2966 0.9368 0.054 Uiso 1 1 calc R . .
C44 C 0.9593(6) 0.1887(6) 0.9468(5) 0.0635(14) Uani 1 1 d . . .
H44 H 1.0010 0.1314 0.8909 0.076 Uiso 1 1 calc R . .
C31 C 0.8945(7) 0.5471(7) 1.6252(5) 0.0819(17) Uani 1 1 d . . .
H31A H 0.9428 0.6434 1.6885 0.123 Uiso 1 1 calc R . .
H31B H 0.9629 0.5008 1.6102 0.123 Uiso 1 1 calc R . .
H31C H 0.8142 0.4881 1.6449 0.123 Uiso 1 1 calc R . .
C46 C 1.0820(6) 0.3103(8) 1.0465(5) 0.0824(18) Uani 1 1 d . . .
H46A H 1.1466 0.3740 1.0194 0.124 Uiso 1 1 calc R . .
H46B H 1.1355 0.2690 1.0810 0.124 Uiso 1 1 calc R . .
H46C H 1.0428 0.3660 1.1032 0.124 Uiso 1 1 calc R . .
C45 C 0.8505(8) 0.0860(9) 0.9824(8) 0.118(3) Uani 1 1 d . . .
H45A H 0.8004 0.1378 1.0302 0.177 Uiso 1 1 calc R . .
H45B H 0.9011 0.0504 1.0253 0.177 Uiso 1 1 calc R . .
H45C H 0.7806 0.0040 0.9145 0.177 Uiso 1 1 calc R . .
C41 C 0.7753(5) 0.1515(5) 0.7731(4) 0.0582(12) Uani 1 1 d . . .
H41 H 0.7019 0.0702 0.7817 0.070 Uiso 1 1 calc R . .
C42 C 0.6993(6) 0.2369(7) 0.7382(5) 0.0801(17) Uani 1 1 d . . .
H42A H 0.6631 0.2858 0.8010 0.120 Uiso 1 1 calc R . .
H42B H 0.6188 0.1702 0.6713 0.120 Uiso 1 1 calc R . .
H42C H 0.7676 0.3089 0.7200 0.120 Uiso 1 1 calc R . .
C43 C 0.8532(7) 0.0880(7) 0.6848(5) 0.0857(18) Uani 1 1 d . . .
H43A H 0.7850 0.0289 0.6100 0.129 Uiso 1 1 calc R . .
H43B H 0.8924 0.0279 0.7073 0.129 Uiso 1 1 calc R . .
H43C H 0.9317 0.1670 0.6811 0.129 Uiso 1 1 calc R . .


_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 C11 2.076(5) . ?
Hg1 S1 2.3543(13) . ?
Hg1 O1 2.542(3) . ?
Hg1 S1 3.4691(16) 2_667 ?
S1 C2 1.770(4) . ?
C11 C12 1.374(8) . ?
C11 C16 1.388(8) . ?
O2 C1 1.257(5) . ?
O1 C1 1.243(5) . ?
C3 C2 1.339(6) . ?
C3 C4 1.469(6) . ?
C4 C9 1.390(6) . ?
C4 C5 1.403(6) . ?
C1 C2 1.520(6) . ?
C6 C7 1.364(8) . ?
C6 C5 1.381(7) . ?
C5 O3 1.367(5) . ?
C9 C8 1.394(6) . ?
C12 C13 1.364(8) . ?
C7 C8 1.379(7) . ?
C13 C14 1.336(11) . ?
C16 C15 1.404(10) . ?
C15 C14 1.365(12) . ?
O3 C31 1.429(6) . ?
N1 C44 1.499(6) . ?
N1 C41 1.500(6) . ?
C44 C46 1.493(8) . ?
C44 C45 1.502(8) . ?
C41 C42 1.511(7) . ?
C41 C43 1.515(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
C11 Hg1 S1 168.44(13) . . ?
C11 Hg1 O1 112.88(15) . . ?
S1 Hg1 O1 77.92(8) . . ?
C11 Hg1 S1 94.29(15) . 2_667 ?
S1 Hg1 S1 90.35(5) . 2_667 ?
O1 Hg1 S1 86.80(8) . 2_667 ?
C2 S1 Hg1 102.84(14) . . ?
C12 C11 C16 117.2(5) . . ?
C12 C11 Hg1 120.0(4) . . ?
C16 C11 Hg1 122.8(4) . . ?
C1 O1 Hg1 115.2(3) . . ?
C2 C3 C4 129.8(4) . . ?
C9 C4 C5 117.7(4) . . ?
C9 C4 C3 123.0(4) . . ?
C5 C4 C3 119.2(4) . . ?
O1 C1 O2 124.1(4) . . ?
O1 C1 C2 119.6(4) . . ?
O2 C1 C2 116.3(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 S1 122.3(3) . . ?
C1 C2 S1 119.0(3) . . ?
C7 C6 C5 120.5(5) . . ?
O3 C5 C6 123.8(4) . . ?
O3 C5 C4 115.5(4) . . ?
C6 C5 C4 120.6(4) . . ?
C4 C9 C8 121.3(4) . . ?
C13 C12 C11 122.4(7) . . ?
C6 C7 C8 120.7(5) . . ?
C14 C13 C12 119.5(8) . . ?
C11 C16 C15 120.5(7) . . ?
C7 C8 C9 119.2(5) . . ?
C14 C15 C16 118.4(7) . . ?
C13 C14 C15 121.9(8) . . ?
C5 O3 C31 118.0(4) . . ?
C44 N1 C41 117.1(4) . . ?
C46 C44 N1 109.1(4) . . ?
C46 C44 C45 112.9(5) . . ?
N1 C44 C45 109.6(4) . . ?
N1 C41 C42 107.7(4) . . ?
N1 C41 C43 110.3(4) . . ?
C42 C41 C43 112.6(5) . . ?

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
N1 H1A O2 0.90 1.86 2.755(5) 170.8 2_767
N1 H1B O1 0.90 1.91 2.808(4) 174.7 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1455631'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 Hg N O3 S'
_chemical_formula_weight         588.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1999(8)
_cell_length_b                   11.0816(8)
_cell_length_c                   12.1792(10)
_cell_angle_alpha                101.7130(10)
_cell_angle_beta                 103.418(2)
_cell_angle_gamma                113.8760(10)
_cell_volume                     1154.21(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3966
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      24.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS v.2008/1; (Sheldrick 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7138
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.02
_reflns_number_total             4985
_reflns_number_gt                3739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4985
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.891
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.29069(3) 0.47460(2) 0.48470(2) 0.04747(10) Uani 1 1 d . . .
C111 C 0.0843(7) 0.3703(6) 0.3427(6) 0.0444(15) Uani 1 1 d . . .
C112 C -0.0547(8) 0.3258(7) 0.3608(7) 0.0606(19) Uani 1 1 d . . .
H112 H -0.0548 0.3481 0.4386 0.073 Uiso 1 1 calc R . .
C113 C -0.1916(9) 0.2502(8) 0.2677(9) 0.077(2) Uani 1 1 d . . .
H113 H -0.2830 0.2186 0.2827 0.093 Uiso 1 1 calc R . .
C114 C -0.1937(9) 0.2213(8) 0.1530(8) 0.074(2) Uani 1 1 d . . .
H114 H -0.2866 0.1723 0.0894 0.089 Uiso 1 1 calc R . .
C115 C -0.0600(9) 0.2641(7) 0.1313(7) 0.069(2) Uani 1 1 d . . .
H115 H -0.0617 0.2440 0.0528 0.083 Uiso 1 1 calc R . .
C116 C 0.0792(8) 0.3377(7) 0.2259(7) 0.0552(18) Uani 1 1 d . . .
H116 H 0.1700 0.3653 0.2102 0.066 Uiso 1 1 calc R . .
S S 0.49715(19) 0.55394(15) 0.66556(14) 0.0471(4) Uani 1 1 d . . .
O1 O 0.4517(5) 0.7398(4) 0.5276(4) 0.0542(11) Uani 1 1 d . . .
O2 O 0.5654(5) 0.9364(4) 0.6820(4) 0.0596(12) Uani 1 1 d . . .
C1 C 0.5241(7) 0.8095(6) 0.6366(6) 0.0438(15) Uani 1 1 d . . .
C2 C 0.5618(6) 0.7346(6) 0.7221(5) 0.0369(13) Uani 1 1 d . . .
C3 C 0.6512(7) 0.8128(6) 0.8371(6) 0.0420(15) Uani 1 1 d . . .
H3 H 0.6781 0.9071 0.8540 0.050 Uiso 1 1 calc R . .
C4 C 0.7145(7) 0.7799(6) 0.9406(5) 0.0418(14) Uani 1 1 d . . .
C5 C 0.8368(8) 0.8887(6) 1.0365(6) 0.0559(18) Uani 1 1 d . . .
H5 H 0.8722 0.9795 1.0342 0.067 Uiso 1 1 calc R . .
C6 C 0.9079(8) 0.8660(7) 1.1358(6) 0.0602(19) Uani 1 1 d . . .
H6 H 0.9914 0.9408 1.1984 0.072 Uiso 1 1 calc R . .
C7 C 0.8553(8) 0.7331(7) 1.1418(6) 0.0470(15) Uani 1 1 d . . .
C8 C 0.7317(8) 0.6248(6) 1.0509(6) 0.0495(16) Uani 1 1 d . . .
H8 H 0.6943 0.5350 1.0557 0.059 Uiso 1 1 calc R . .
C9 C 0.6611(7) 0.6469(6) 0.9509(6) 0.0459(15) Uani 1 1 d . . .
H9 H 0.5765 0.5716 0.8895 0.055 Uiso 1 1 calc R . .
O3 O 0.9350(6) 0.7216(5) 1.2433(4) 0.0635(13) Uani 1 1 d . . .
C71 C 0.8891(9) 0.5849(8) 1.2502(7) 0.072(2) Uani 1 1 d . . .
H71A H 0.7874 0.5466 1.2527 0.108 Uiso 1 1 calc R . .
H71B H 0.9584 0.5895 1.3214 0.108 Uiso 1 1 calc R . .
H71C H 0.8906 0.5262 1.1812 0.108 Uiso 1 1 calc R . .
N N 0.5291(6) 0.8744(5) 0.3591(5) 0.0386(12) Uani 1 1 d . . .
H0A H 0.491(8) 0.952(7) 0.355(6) 0.07(2) Uiso 1 1 d . . .
H0B H 0.513(7) 0.846(7) 0.407(6) 0.04(2) Uiso 1 1 d . . .
C11 C 0.6992(7) 0.9416(6) 0.3953(6) 0.0491(16) Uani 1 1 d . . .
H11 H 0.7282 0.9725 0.3306 0.059 Uiso 1 1 calc R . .
C12 C 0.7685(8) 1.0690(7) 0.5066(6) 0.0590(19) Uani 1 1 d . . .
H12A H 0.7317 1.1329 0.4899 0.088 Uiso 1 1 calc R . .
H12B H 0.8781 1.1144 0.5299 0.088 Uiso 1 1 calc R . .
H12C H 0.7397 1.0403 0.5704 0.088 Uiso 1 1 calc R . .
C13 C 0.7565(9) 0.8367(8) 0.4159(8) 0.078(3) Uani 1 1 d . . .
H13A H 0.7115 0.7584 0.3435 0.118 Uiso 1 1 calc R . .
H13B H 0.7277 0.8047 0.4785 0.118 Uiso 1 1 calc R . .
H13C H 0.8659 0.8815 0.4388 0.118 Uiso 1 1 calc R . .
C14 C 0.4371(8) 0.7551(6) 0.2431(6) 0.0534(17) Uani 1 1 d . . .
H14 H 0.4634 0.6799 0.2473 0.064 Uiso 1 1 calc R . .
C15 C 0.4733(10) 0.8032(9) 0.1409(7) 0.076(2) Uani 1 1 d . . .
H15A H 0.5800 0.8352 0.1536 0.115 Uiso 1 1 calc R . .
H15B H 0.4499 0.8783 0.1374 0.115 Uiso 1 1 calc R . .
H15C H 0.4130 0.7266 0.0669 0.115 Uiso 1 1 calc R . .
C16 C 0.2690(8) 0.7014(8) 0.2264(7) 0.072(2) Uani 1 1 d . . .
H16A H 0.2499 0.6717 0.2924 0.108 Uiso 1 1 calc R . .
H16B H 0.2080 0.6238 0.1531 0.108 Uiso 1 1 calc R . .
H16C H 0.2427 0.7749 0.2231 0.108 Uiso 1 1 calc R . .


_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 C111 2.071(6) . ?
Hg S 2.3710(16) . ?
Hg O1 2.584(4) . ?
C111 C116 1.377(9) . ?
C111 C112 1.388(9) . ?
C112 C113 1.367(10) . ?
C113 C114 1.362(12) . ?
C114 C115 1.360(11) . ?
C115 C116 1.390(10) . ?
S C2 1.754(6) . ?
O1 C1 1.252(7) . ?
O2 C1 1.248(7) . ?
C1 C2 1.532(8) . ?
C2 C3 1.348(8) . ?
C3 C4 1.463(8) . ?
C4 C5 1.381(9) . ?
C4 C9 1.393(8) . ?
C5 C6 1.384(9) . ?
C6 C7 1.373(9) . ?
C7 C8 1.358(9) . ?
C7 O3 1.373(7) . ?
C8 C9 1.385(8) . ?
O3 C71 1.421(8) . ?
N C11 1.492(8) . ?
N C14 1.499(8) . ?
C11 C12 1.517(9) . ?
C11 C13 1.534(9) . ?
C14 C15 1.514(10) . ?
C14 C16 1.516(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C111 Hg S 166.72(17) . . ?
C111 Hg O1 116.83(19) . . ?
S Hg O1 74.85(11) . . ?
C116 C111 C112 117.1(6) . . ?
C116 C111 Hg 121.2(5) . . ?
C112 C111 Hg 121.6(5) . . ?
C113 C112 C111 122.1(7) . . ?
C114 C113 C112 119.7(7) . . ?
C115 C114 C113 120.1(8) . . ?
C114 C115 C116 120.2(8) . . ?
C111 C116 C115 120.9(7) . . ?
C2 S Hg 104.4(2) . . ?
C1 O1 Hg 114.0(4) . . ?
O2 C1 O1 124.7(6) . . ?
O2 C1 C2 116.8(6) . . ?
O1 C1 C2 118.5(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 S 122.8(5) . . ?
C1 C2 S 119.1(5) . . ?
C2 C3 C4 133.3(5) . . ?
C5 C4 C9 116.9(6) . . ?
C5 C4 C3 117.9(5) . . ?
C9 C4 C3 125.2(6) . . ?
C4 C5 C6 121.7(6) . . ?
C7 C6 C5 120.0(6) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 O3 125.0(6) . . ?
C6 C7 O3 115.4(6) . . ?
C7 C8 C9 120.5(6) . . ?
C8 C9 C4 121.3(6) . . ?
C7 O3 C71 117.2(5) . . ?
C11 N C14 117.3(5) . . ?
N C11 C12 108.6(5) . . ?
N C11 C13 110.5(5) . . ?
C12 C11 C13 111.8(6) . . ?
N C14 C15 110.0(6) . . ?
N C14 C16 108.1(6) . . ?
C15 C14 C16 111.6(6) . . ?

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
N H0B O1 0.73(6) 2.12(7) 2.846(7) 173(7) .
N H0A O2 1.08(8) 1.66(8) 2.723(7) 167(6) 2_676

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         1.357
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1455632'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 F6 Hg2 N2 O6 S2'
_chemical_formula_weight         1284.18

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9515(9)
_cell_length_b                   15.1588(12)
_cell_length_c                   16.0378(13)
_cell_angle_alpha                91.515(2)
_cell_angle_beta                 109.962(2)
_cell_angle_gamma                92.162(2)
_cell_volume                     2498.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545229
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13253
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8613
_reflns_number_gt                4764
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8613
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.01476(4) 0.35464(3) 0.05939(3) 0.06294(16) Uani 1 1 d . . .
S1 S -0.1123(3) 0.31651(17) 0.1471(2) 0.0714(8) Uani 1 1 d . . .
N1 N 0.1238(7) 0.0934(5) -0.0387(5) 0.057(2) Uani 1 1 d . . .
H1A H 0.0664 0.1144 -0.0151 0.068 Uiso 1 1 calc R . .
H1B H 0.1344 0.0366 -0.0238 0.068 Uiso 1 1 calc R . .
Hg2 Hg 0.18899(4) 0.29766(3) 0.30149(3) 0.06880(17) Uani 1 1 d . . .
S2 S 0.2515(3) 0.42943(18) 0.2488(2) 0.0748(9) Uani 1 1 d . . .
N2 N -0.0922(10) 0.6276(6) 0.4538(6) 0.080(3) Uani 1 1 d . . .
H2A H -0.0313 0.5970 0.4413 0.096 Uiso 1 1 calc R . .
H2B H -0.1022 0.6049 0.5025 0.096 Uiso 1 1 calc R . .
F11 F -0.4549(12) -0.0025(8) 0.1857(10) 0.194(5) Uani 1 1 d . . .
O11 O -0.0280(7) 0.1853(4) 0.0331(5) 0.075(2) Uani 1 1 d . . .
C11 C -0.1242(10) 0.1528(6) 0.0510(7) 0.056(3) Uani 1 1 d . . .
F12 F -0.3065(12) -0.0676(8) 0.2746(8) 0.171(5) Uani 1 1 d . . .
O12 O -0.1780(7) 0.0811(5) 0.0222(5) 0.078(2) Uani 1 1 d . . .
C12 C -0.1783(9) 0.2097(6) 0.1095(6) 0.055(2) Uani 1 1 d . . .
F13 F -0.4446(16) 0.0002(8) 0.3106(11) 0.258(9) Uani 1 1 d . . .
O13 O -0.2996(8) 0.0752(7) 0.2744(6) 0.101(3) Uani 1 1 d . . .
C13 C -0.2676(9) 0.1712(7) 0.1363(6) 0.060(3) Uani 1 1 d . . .
H13 H -0.2924 0.1130 0.1159 0.072 Uiso 1 1 calc R . .
C14 C -0.3333(9) 0.2092(7) 0.1948(7) 0.059(3) Uani 1 1 d . . .
C15 C -0.3555(10) 0.1606(9) 0.2588(8) 0.077(3) Uani 1 1 d . . .
C16 C -0.4177(13) 0.1907(12) 0.3147(9) 0.110(5) Uani 1 1 d . . .
H16 H -0.4301 0.1555 0.3580 0.132 Uiso 1 1 calc R . .
C17 C -0.4601(12) 0.2738(13) 0.3039(11) 0.115(6) Uani 1 1 d . . .
H17 H -0.4991 0.2968 0.3424 0.138 Uiso 1 1 calc R . .
C18 C -0.4470(12) 0.3262(9) 0.2364(11) 0.109(5) Uani 1 1 d . . .
H18 H -0.4807 0.3820 0.2280 0.131 Uiso 1 1 calc R . .
C19 C -0.3815(9) 0.2924(8) 0.1819(8) 0.078(3) Uani 1 1 d . . .
H19 H -0.3706 0.3261 0.1371 0.093 Uiso 1 1 calc R . .
C20 C -0.3649(19) 0.0024(15) 0.2713(16) 0.135(7) Uani 1 1 d . . .
F21 F 0.4184(12) 0.7294(10) 0.4256(8) 0.197(5) Uani 1 1 d . . .
O21 O 0.1308(9) 0.4146(5) 0.3921(5) 0.089(3) Uani 1 1 d . . .
C21 C 0.1319(11) 0.4904(8) 0.3681(7) 0.071(3) Uani 1 1 d . . .
F22 F 0.3277(12) 0.8337(7) 0.4463(8) 0.184(5) Uani 1 1 d . . .
O22 O 0.0859(12) 0.5529(6) 0.3971(8) 0.146(5) Uani 1 1 d . . .
C22 C 0.1964(10) 0.5139(7) 0.2994(6) 0.060(3) Uani 1 1 d . . .
F23 F 0.4525(16) 0.8536(11) 0.3814(8) 0.289(11) Uani 1 1 d . . .
O23 O 0.2744(9) 0.7802(5) 0.3138(6) 0.091(2) Uani 1 1 d . . .
C23 C 0.2120(11) 0.5998(7) 0.2862(7) 0.071(3) Uani 1 1 d . . .
H23 H 0.1798 0.6373 0.3197 0.086 Uiso 1 1 calc R . .
C24 C 0.2712(10) 0.6457(7) 0.2281(7) 0.066(3) Uani 1 1 d . . .
C25 C 0.3034(11) 0.7352(8) 0.2447(8) 0.076(3) Uani 1 1 d . . .
C26 C 0.3557(13) 0.7833(9) 0.1931(10) 0.101(4) Uani 1 1 d . . .
H26 H 0.3779 0.8431 0.2066 0.121 Uiso 1 1 calc R . .
C27 C 0.3753(14) 0.7434(11) 0.1212(11) 0.110(5) Uani 1 1 d . . .
H27 H 0.4105 0.7759 0.0858 0.132 Uiso 1 1 calc R . .
C28 C 0.3428(12) 0.6554(10) 0.1021(9) 0.096(4) Uani 1 1 d . . .
H28 H 0.3553 0.6282 0.0532 0.116 Uiso 1 1 calc R . .
C29 C 0.2918(12) 0.6071(8) 0.1544(7) 0.088(4) Uani 1 1 d . . .
H29 H 0.2705 0.5472 0.1406 0.106 Uiso 1 1 calc R . .
C30 C 0.370(3) 0.8044(12) 0.3862(14) 0.142(8) Uani 1 1 d . . .
C41 C 0.2504(11) 0.1427(7) 0.0061(9) 0.079(4) Uani 1 1 d . . .
H41 H 0.2392 0.2053 -0.0069 0.095 Uiso 1 1 calc R . .
C42 C 0.2834(12) 0.1340(9) 0.1038(9) 0.106(5) Uani 1 1 d . . .
H42A H 0.2141 0.1554 0.1215 0.159 Uiso 1 1 calc R . .
H42B H 0.3625 0.1679 0.1348 0.159 Uiso 1 1 calc R . .
H42C H 0.2947 0.0730 0.1178 0.159 Uiso 1 1 calc R . .
C43 C 0.3542(11) 0.1104(9) -0.0277(10) 0.113(5) Uani 1 1 d . . .
H43A H 0.3575 0.0475 -0.0235 0.170 Uiso 1 1 calc R . .
H43B H 0.4369 0.1378 0.0075 0.170 Uiso 1 1 calc R . .
H43C H 0.3342 0.1255 -0.0885 0.170 Uiso 1 1 calc R . .
C44 C 0.0613(12) 0.0936(7) -0.1379(8) 0.079(3) Uani 1 1 d . . .
H44 H 0.1185 0.0656 -0.1652 0.094 Uiso 1 1 calc R . .
C45 C 0.0459(16) 0.1900(10) -0.1658(9) 0.120(5) Uani 1 1 d . . .
H45A H 0.0007 0.1911 -0.2286 0.180 Uiso 1 1 calc R . .
H45B H 0.1302 0.2193 -0.1513 0.180 Uiso 1 1 calc R . .
H45C H -0.0028 0.2197 -0.1348 0.180 Uiso 1 1 calc R . .
C46 C -0.0663(11) 0.0406(9) -0.1650(8) 0.096(4) Uani 1 1 d . . .
H46A H -0.0502 -0.0209 -0.1568 0.144 Uiso 1 1 calc R . .
H46B H -0.1144 0.0493 -0.2264 0.144 Uiso 1 1 calc R . .
H46C H -0.1157 0.0597 -0.1292 0.144 Uiso 1 1 calc R . .
C51 C -0.2173(17) 0.6123(12) 0.3786(11) 0.138(6) Uani 1 1 d . . .
H51 H -0.2055 0.6307 0.3236 0.166 Uiso 1 1 calc R . .
C52 C -0.2497(19) 0.5106(11) 0.3717(12) 0.186(9) Uani 1 1 d . . .
H52A H -0.2404 0.4899 0.4295 0.278 Uiso 1 1 calc R . .
H52B H -0.1910 0.4810 0.3489 0.278 Uiso 1 1 calc R . .
H52C H -0.3375 0.4983 0.3325 0.278 Uiso 1 1 calc R . .
C53 C -0.316(2) 0.6633(15) 0.3949(15) 0.237(13) Uani 1 1 d . . .
H53A H -0.3469 0.6343 0.4367 0.355 Uiso 1 1 calc R . .
H53B H -0.3865 0.6687 0.3402 0.355 Uiso 1 1 calc R . .
H53C H -0.2793 0.7210 0.4185 0.355 Uiso 1 1 calc R . .
C54 C -0.0408(15) 0.7224(7) 0.4765(9) 0.096(4) Uani 1 1 d . . .
H54 H -0.1010 0.7555 0.4970 0.115 Uiso 1 1 calc R . .
C55 C -0.0215(19) 0.7674(10) 0.3969(11) 0.157(7) Uani 1 1 d . . .
H55A H 0.0265 0.7303 0.3712 0.235 Uiso 1 1 calc R . .
H55B H 0.0258 0.8231 0.4165 0.235 Uiso 1 1 calc R . .
H55C H -0.1048 0.7770 0.3533 0.235 Uiso 1 1 calc R . .
C56 C 0.0905(15) 0.7182(10) 0.5528(12) 0.147(7) Uani 1 1 d . . .
H56A H 0.0784 0.6850 0.5998 0.221 Uiso 1 1 calc R . .
H56B H 0.1232 0.7770 0.5750 0.221 Uiso 1 1 calc R . .
H56C H 0.1516 0.6900 0.5313 0.221 Uiso 1 1 calc R . .
C111 C 0.1331(11) 0.3962(6) -0.0117(7) 0.059(3) Uani 1 1 d . . .
C112 C 0.2655(11) 0.3885(7) 0.0244(7) 0.072(3) Uani 1 1 d . . .
H112 H 0.3023 0.3676 0.0811 0.087 Uiso 1 1 calc R . .
C113 C 0.3431(12) 0.4118(9) -0.0242(10) 0.092(4) Uani 1 1 d . . .
H113 H 0.4326 0.4073 0.0011 0.110 Uiso 1 1 calc R . .
C114 C 0.2931(16) 0.4412(9) -0.1077(10) 0.102(5) Uani 1 1 d . . .
H114 H 0.3470 0.4551 -0.1399 0.122 Uiso 1 1 calc R . .
C115 C 0.1627(16) 0.4498(8) -0.1431(9) 0.096(4) Uani 1 1 d . . .
H115 H 0.1267 0.4716 -0.1995 0.116 Uiso 1 1 calc R . .
C116 C 0.0831(11) 0.4262(7) -0.0953(7) 0.071(3) Uani 1 1 d . . .
H116 H -0.0063 0.4309 -0.1209 0.086 Uiso 1 1 calc R . .
C211 C 0.1657(12) 0.1781(7) 0.3499(7) 0.066(3) Uani 1 1 d . . .
C212 C 0.0490(12) 0.1338(8) 0.3349(8) 0.077(3) Uani 1 1 d . . .
H212 H -0.0247 0.1567 0.2948 0.092 Uiso 1 1 calc R . .
C213 C 0.0336(14) 0.0584(9) 0.3750(10) 0.093(4) Uani 1 1 d . . .
H213 H -0.0489 0.0315 0.3619 0.112 Uiso 1 1 calc R . .
C214 C 0.1385(16) 0.0217(9) 0.4342(10) 0.104(5) Uani 1 1 d . . .
H214 H 0.1295 -0.0291 0.4633 0.125 Uiso 1 1 calc R . .
C215 C 0.2593(14) 0.0638(11) 0.4490(11) 0.129(6) Uani 1 1 d . . .
H215 H 0.3335 0.0399 0.4875 0.155 Uiso 1 1 calc R . .
C216 C 0.2708(14) 0.1403(9) 0.4078(9) 0.101(4) Uani 1 1 d . . .
H216 H 0.3530 0.1673 0.4196 0.122 Uiso 1 1 calc R . .


_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 C111 2.087(9) . ?
Hg1 S1 2.360(2) . ?
Hg1 O11 2.589(6) . ?
Hg1 S2 3.384(3) . ?
S1 C12 1.752(9) . ?
S1 Hg2 3.411(3) . ?
N1 C41 1.487(12) . ?
N1 C44 1.502(13) . ?
Hg2 C211 2.031(11) . ?
Hg2 S2 2.357(3) . ?
Hg2 O21 2.499(7) . ?
S2 C22 1.733(9) . ?
N2 C51 1.490(17) . ?
N2 C54 1.511(13) . ?
F11 C20 1.39(2) . ?
O11 C11 1.270(10) . ?
C11 O12 1.216(11) . ?
C11 C12 1.533(12) . ?
F12 C20 1.25(2) . ?
C12 C13 1.319(12) . ?
F13 C20 1.238(19) . ?
O13 C20 1.283(18) . ?
O13 C15 1.444(14) . ?
C13 C14 1.481(12) . ?
C14 C15 1.360(15) . ?
C14 C19 1.379(14) . ?
C15 C16 1.377(15) . ?
C16 C17 1.35(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.405(15) . ?
F21 C30 1.352(19) . ?
O21 C21 1.222(12) . ?
C21 O22 1.242(12) . ?
C21 C22 1.540(13) . ?
F22 C30 1.28(2) . ?
C22 C23 1.337(13) . ?
F23 C30 1.17(2) . ?
O23 C30 1.30(2) . ?
O23 C25 1.418(13) . ?
C23 C24 1.478(13) . ?
C24 C25 1.384(14) . ?
C24 C29 1.396(13) . ?
C25 C26 1.367(15) . ?
C26 C27 1.373(18) . ?
C27 C28 1.366(18) . ?
C28 C29 1.369(14) . ?
C41 C42 1.493(16) . ?
C41 C43 1.508(13) . ?
C44 C46 1.507(15) . ?
C44 C45 1.537(16) . ?
C51 C53 1.44(2) . ?
C51 C52 1.56(2) . ?
C54 C55 1.535(17) . ?
C54 C56 1.54(2) . ?
C111 C116 1.362(14) . ?
C111 C112 1.377(14) . ?
C112 C113 1.378(14) . ?
C113 C114 1.356(18) . ?
C114 C115 1.358(18) . ?
C115 C116 1.388(14) . ?
C211 C212 1.364(14) . ?
C211 C216 1.365(16) . ?
C212 C213 1.359(16) . ?
C213 C214 1.364(18) . ?
C214 C215 1.389(18) . ?
C215 C216 1.372(18) . ?

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
C111 Hg1 S1 175.8(3) . . ?
C111 Hg1 O11 108.0(3) . . ?
S1 Hg1 O11 75.70(14) . . ?
C111 Hg1 S2 88.8(3) . . ?
S1 Hg1 S2 87.65(8) . . ?
O11 Hg1 S2 117.58(19) . . ?
C12 S1 Hg1 105.5(3) . . ?
C12 S1 Hg2 107.8(4) . . ?
Hg1 S1 Hg2 81.08(8) . . ?
C41 N1 C44 120.0(9) . . ?
C211 Hg2 S2 170.5(3) . . ?
C211 Hg2 O21 108.6(3) . . ?
S2 Hg2 O21 77.07(17) . . ?
C211 Hg2 S1 100.7(4) . . ?
S2 Hg2 S1 87.07(9) . . ?
O21 Hg2 S1 87.0(2) . . ?
C22 S2 Hg2 105.5(3) . . ?
C22 S2 Hg1 110.3(4) . . ?
Hg2 S2 Hg1 81.71(8) . . ?
C51 N2 C54 116.8(12) . . ?
C11 O11 Hg1 115.9(5) . . ?
O12 C11 O11 123.9(8) . . ?
O12 C11 C12 118.7(8) . . ?
O11 C11 C12 117.3(8) . . ?
C13 C12 C11 116.5(8) . . ?
C13 C12 S1 122.2(7) . . ?
C11 C12 S1 121.0(7) . . ?
C20 O13 C15 124.4(13) . . ?
C12 C13 C14 128.0(9) . . ?
C15 C14 C19 118.2(10) . . ?
C15 C14 C13 120.8(10) . . ?
C19 C14 C13 120.9(10) . . ?
C14 C15 C16 124.2(14) . . ?
C14 C15 O13 117.7(9) . . ?
C16 C15 O13 117.8(13) . . ?
C17 C16 C15 117.1(15) . . ?
C16 C17 C18 122.0(13) . . ?
C17 C18 C19 118.3(14) . . ?
C14 C19 C18 120.0(12) . . ?
F13 C20 F12 113.9(18) . . ?
F13 C20 O13 118(2) . . ?
F12 C20 O13 117.1(16) . . ?
F13 C20 F11 96.8(17) . . ?
F12 C20 F11 103(2) . . ?
O13 C20 F11 103.6(17) . . ?
C21 O21 Hg2 116.8(6) . . ?
O21 C21 O22 124.1(10) . . ?
O21 C21 C22 120.3(9) . . ?
O22 C21 C22 115.6(11) . . ?
C23 C22 C21 117.0(8) . . ?
C23 C22 S2 124.2(7) . . ?
C21 C22 S2 118.7(8) . . ?
C30 O23 C25 118.3(14) . . ?
C22 C23 C24 131.6(9) . . ?
C25 C24 C29 116.6(10) . . ?
C25 C24 C23 118.2(10) . . ?
C29 C24 C23 125.2(10) . . ?
C26 C25 C24 122.1(12) . . ?
C26 C25 O23 118.4(12) . . ?
C24 C25 O23 119.4(9) . . ?
C25 C26 C27 120.0(13) . . ?
C28 C27 C26 119.5(12) . . ?
C27 C28 C29 120.4(13) . . ?
C28 C29 C24 121.4(12) . . ?
F23 C30 F22 109.1(17) . . ?
F23 C30 O23 118.8(19) . . ?
F22 C30 O23 111(2) . . ?
F23 C30 F21 112(3) . . ?
F22 C30 F21 97.3(16) . . ?
O23 C30 F21 106.5(15) . . ?
N1 C41 C42 107.5(9) . . ?
N1 C41 C43 111.2(9) . . ?
C42 C41 C43 113.1(12) . . ?
N1 C44 C46 108.8(9) . . ?
N1 C44 C45 108.6(9) . . ?
C46 C44 C45 112.9(11) . . ?
C53 C51 N2 109.6(13) . . ?
C53 C51 C52 113.3(17) . . ?
N2 C51 C52 106.2(15) . . ?
N2 C54 C55 112.0(11) . . ?
N2 C54 C56 105.6(11) . . ?
C55 C54 C56 110.4(13) . . ?
C116 C111 C112 118.3(10) . . ?
C116 C111 Hg1 122.2(8) . . ?
C112 C111 Hg1 119.5(8) . . ?
C111 C112 C113 119.6(12) . . ?
C114 C113 C112 122.1(13) . . ?
C113 C114 C115 118.6(11) . . ?
C114 C115 C116 120.0(13) . . ?
C111 C116 C115 121.4(11) . . ?
C212 C211 C216 115.3(11) . . ?
C212 C211 Hg2 124.8(10) . . ?
C216 C211 Hg2 119.6(9) . . ?
C213 C212 C211 124.1(12) . . ?
C212 C213 C214 120.4(13) . . ?
C213 C214 C215 116.9(14) . . ?
C216 C215 C214 121.0(14) . . ?
C211 C216 C215 122.2(13) . . ?

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
N1 H1A O11 0.90 1.85 2.725(9) 164.9 .
N1 H1B O12 0.90 1.86 2.733(10) 161.7 2
N2 H2A O22 0.90 1.80 2.690(12) 167.4 .
N2 H2B O21 0.90 1.85 2.733(11) 166.4 2_566
C52 H52A O22 0.96 2.82 3.70(2) 151.4 2_566
C41 H41 C112 0.98 2.80 3.722(15) 158.1 .
C116 H116 C24 0.93 2.99 3.833(15) 151.1 2_565
C46 H46C O12 0.96 2.75 3.654(13) 157.0 .
C43 H43A O12 0.96 2.72 3.446(15) 132.6 2
C56 H56C O22 0.96 2.84 3.477(17) 124.8 .
C46 H46C O12 0.96 2.75 3.654(13) 157.0 .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.121

# start Validation Reply Form
_vrf_PLAT029_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.952 Note
RESPONSE: The collection was performed with a strategy to obtain data beyond
the Ewald sphere and, with 30'' for frame exposure and detector at 5 cm.  In
general, The obtained reflections showed a reasonable redundancy (2.04 - 1.49)
for resolution values until 0.816 and with Rsym around 0.13. The % of
reflection with I/sigma < 2s was between 5 and 45 (for resolution of 0.816).
;

_vrf_PLAT353_4                   
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N      -   H0A    ..       1.08 Ang.
RESPONSE: H atoms on the nitrogen atom of NH2Et2 cation were located and isotrop
refined. The NH2+ group is involved in several hydrogen bond interactions which
discussed in the article. The cationic nature of the group and its participation
the H-bond with carboxylate groups are responsibles of the long N-H distance.
;

_vrf_PLAT234_5                   
;
PROBLEM: Large Hirshfeld Difference F21    --  C30     ..       0.26 Ang.  
RESPONSE: The arge differences between the anisotropic pdisplacement
parameters of F21/F23 and C30 is caused by the presence of strongly vibrating
terminal CF3 group in the structure. The spectroscopic and analytical characterization
of the crystals discard a wrong scattering type assignment.
;
# end Validation Reply Form
