 
data_L1 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C29 H31 N O S2' 
_chemical_formula_sum 
 'C29 H31 N O S2' 
_chemical_formula_weight          473.67 
  
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' 
  
_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                    5.5120(3) 
_cell_length_b                    27.2877(14) 
_cell_length_c                    16.0208(8) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      2409.7(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     7616 
_cell_measurement_theta_min       2.57 
_cell_measurement_theta_max       27.42 
  
_exptl_crystal_description        Needle 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.306 
_exptl_crystal_F_000              1008 
_exptl_transmission_factor_min    0.6995 
_exptl_transmission_factor_max    0.7375
_exptl_crystal_size_max           0.450 
_exptl_crystal_size_mid           0.120 
_exptl_crystal_size_min           0.090 
_exptl_absorpt_coefficient_mu     0.244 
_shelx_estimated_absorpt_T_min    0.898 
_shelx_estimated_absorpt_T_max    0.978 
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             31646 
_diffrn_reflns_av_unetI/netI      0.0738 
_diffrn_reflns_av_R_equivalents   0.0518 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -33 
_diffrn_reflns_limit_k_max        33 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.474 
_diffrn_reflns_theta_max          25.996 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.871 
_diffrn_measured_fraction_theta_full  0.861 
_diffrn_reflns_Laue_measured_fraction_max    0.871 
_diffrn_reflns_Laue_measured_fraction_full   0.861 
_diffrn_reflns_point_group_measured_fraction_max   0.871 
_diffrn_reflns_point_group_measured_fraction_full  0.861 
_reflns_number_total              4123 
_reflns_number_gt                 2779 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0325P)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          4123 
_refine_ls_number_parameters      298 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0700 
_refine_ls_R_factor_gt            0.0399 
_refine_ls_wR_factor_ref          0.0896 
_refine_ls_wR_factor_gt           0.0835 
_refine_ls_goodness_of_fit_ref    1.006 
_refine_ls_restrained_S_all       1.006 
_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 
N1 N 0.4192(4) 0.44501(6) 0.74895(9) 0.0294(4) Uani 1 1 d . . . . . 
O1 O -0.0364(3) 0.55389(5) 0.73169(8) 0.0344(4) Uani 1 1 d . . . . . 
S1 S 0.27472(13) 0.54158(2) 0.55938(3) 0.04141(17) Uani 1 1 d . . . . . 
S2 S 0.23197(13) 0.52069(2) 0.90507(3) 0.03788(17) Uani 1 1 d . . . . . 
C1 C 0.4262(4) 0.48911(6) 0.69719(11) 0.0298(5) Uani 1 1 d . . . . . 
H1A H 0.5968 0.4963 0.6824 0.036 Uiso 1 1 calc R U . . . 
H1B H 0.3638 0.5171 0.7301 0.036 Uiso 1 1 calc R U . . . 
C2 C 0.2789(5) 0.48460(7) 0.61786(12) 0.0331(5) Uani 1 1 d . . . . . 
H2A H 0.1105 0.4752 0.6321 0.040 Uiso 1 1 calc R U . . . 
H2B H 0.3487 0.4584 0.5826 0.040 Uiso 1 1 calc R U . . . 
C3 C -0.0231(5) 0.56622(8) 0.58382(12) 0.0402(6) Uani 1 1 d . . . . . 
H3A H -0.0644 0.5908 0.5407 0.048 Uiso 1 1 calc R U . . . 
H3B H -0.1424 0.5392 0.5790 0.048 Uiso 1 1 calc R U . . . 
C4 C -0.0561(5) 0.58976(8) 0.66777(12) 0.0440(6) Uani 1 1 d . . . . . 
H4A H 0.0690 0.6153 0.6760 0.053 Uiso 1 1 calc R U . . . 
H4B H -0.2175 0.6056 0.6706 0.053 Uiso 1 1 calc R U . . . 
C5 C -0.1071(5) 0.57324(8) 0.81046(12) 0.0435(6) Uani 1 1 d . . . . . 
H5A H -0.2779 0.5843 0.8077 0.052 Uiso 1 1 calc R U . . . 
H5B H -0.0047 0.6019 0.8242 0.052 Uiso 1 1 calc R U . . . 
C6 C -0.0808(5) 0.53514(9) 0.87730(13) 0.0424(6) Uani 1 1 d . . . . . 
H6A H -0.1618 0.5047 0.8584 0.051 Uiso 1 1 calc R U . . . 
H6B H -0.1665 0.5466 0.9280 0.051 Uiso 1 1 calc R U . . . 
C7 C 0.2315(5) 0.45491(7) 0.89059(12) 0.0343(6) Uani 1 1 d . . . . . 
H7A H 0.3849 0.4415 0.9132 0.041 Uiso 1 1 calc R U . . . 
H7B H 0.0968 0.4408 0.9236 0.041 Uiso 1 1 calc R U . . . 
C8 C 0.2050(4) 0.43813(7) 0.80027(11) 0.0315(5) Uani 1 1 d . . . . . 
H8A H 0.1620 0.4029 0.8000 0.038 Uiso 1 1 calc R U . . . 
H8B H 0.0685 0.4562 0.7745 0.038 Uiso 1 1 calc R U . . . 
C9 C 0.5758(4) 0.40648(7) 0.73333(11) 0.0270(5) Uani 1 1 d . . . . . 
C10 C 0.7352(4) 0.40567(7) 0.66482(11) 0.0279(5) Uani 1 1 d . . . . . 
H10A H 0.7305 0.4319 0.6260 0.033 Uiso 1 1 calc R U . . . 
C11 C 0.8977(4) 0.36810(7) 0.65213(12) 0.0290(5) Uani 1 1 d . . . . . 
H11A H 1.0046 0.3696 0.6057 0.035 Uiso 1 1 calc R U . . . 
C12 C 0.9094(4) 0.32779(7) 0.70593(12) 0.0293(5) Uani 1 1 d . . . . . 
C13 C 0.7484(4) 0.32804(7) 0.77300(12) 0.0311(5) Uani 1 1 d . . . . . 
H13A H 0.7500 0.3011 0.8106 0.037 Uiso 1 1 calc R U . . . 
C14 C 0.5868(4) 0.36572(7) 0.78710(11) 0.0311(5) Uani 1 1 d . . . . . 
H14A H 0.4811 0.3642 0.8339 0.037 Uiso 1 1 calc R U . . . 
C15 C 1.0913(4) 0.28718(7) 0.69373(12) 0.0323(5) Uani 1 1 d . . . . . 
H15A H 1.0677 0.2627 0.7386 0.039 Uiso 1 1 calc R U . . . 
H15B H 1.2561 0.3011 0.7005 0.039 Uiso 1 1 calc R U . . . 
C16 C 1.0799(4) 0.26088(7) 0.61040(12) 0.0303(5) Uani 1 1 d . . . . . 
C17 C 1.2362(4) 0.27353(7) 0.54479(12) 0.0305(5) Uani 1 1 d . . . . . 
C18 C 1.4085(5) 0.31238(8) 0.54865(13) 0.0375(6) Uani 1 1 d . . . . . 
H18A H 1.4220 0.3307 0.5989 0.045 Uiso 1 1 calc R U . . . 
C19 C 1.5537(5) 0.32421(8) 0.48346(14) 0.0459(6) Uani 1 1 d . . . . . 
H19A H 1.6640 0.3508 0.4887 0.055 Uiso 1 1 calc R U . . . 
C20 C 1.5439(5) 0.29773(9) 0.40799(14) 0.0492(7) Uani 1 1 d . . . . . 
H20A H 1.6461 0.3063 0.3625 0.059 Uiso 1 1 calc R U . . . 
C21 C 1.3858(5) 0.25978(9) 0.40145(14) 0.0464(7) Uani 1 1 d . . . . . 
H21A H 1.3790 0.2419 0.3506 0.056 Uiso 1 1 calc R U . . . 
C22 C 1.2302(4) 0.24592(7) 0.46818(13) 0.0345(6) Uani 1 1 d . . . . . 
C23 C 1.0713(4) 0.20675(8) 0.46178(13) 0.0387(6) Uani 1 1 d . . . . . 
H23A H 1.0741 0.1873 0.4126 0.046 Uiso 1 1 calc R U . . . 
C24 C 0.9091(4) 0.19494(7) 0.52432(13) 0.0357(6) Uani 1 1 d . . . . . 
C25 C 0.7383(5) 0.15619(8) 0.51550(15) 0.0438(7) Uani 1 1 d . . . . . 
H25A H 0.7417 0.1366 0.4664 0.053 Uiso 1 1 calc R U . . . 
C26 C 0.5718(5) 0.14646(8) 0.57473(16) 0.0520(8) Uani 1 1 d . . . . . 
H26A H 0.4581 0.1207 0.5666 0.062 Uiso 1 1 calc R U . . . 
C27 C 0.5658(5) 0.17458(8) 0.64956(15) 0.0474(7) Uani 1 1 d . . . . . 
H27A H 0.4473 0.1680 0.6911 0.057 Uiso 1 1 calc R U . . . 
C28 C 0.7301(5) 0.21085(7) 0.66113(14) 0.0408(6) Uani 1 1 d . . . . . 
H28A H 0.7265 0.2289 0.7118 0.049 Uiso 1 1 calc R U . . . 
C29 C 0.9080(4) 0.22283(7) 0.60007(12) 0.0318(5) 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 
N1 C9 1.383(3) . ? 
N1 C8 1.451(3) . ? 
N1 C1 1.462(2) . ? 
O1 C4 1.421(2) . ? 
O1 C5 1.422(2) . ? 
S1 C2 1.8155(19) . ? 
S1 C3 1.817(3) . ? 
S2 C7 1.810(2) . ? 
S2 C6 1.824(3) . ? 
C1 C2 1.513(3) . ? 
C3 C4 1.501(3) . ? 
C5 C6 1.499(3) . ? 
C7 C8 1.525(3) . ? 
C9 C10 1.406(3) . ? 
C9 C14 1.408(2) . ? 
C10 C11 1.377(3) . ? 
C11 C12 1.399(2) . ? 
C12 C13 1.394(3) . ? 
C12 C15 1.507(3) . ? 
C13 C14 1.379(3) . ? 
C15 C16 1.517(3) . ? 
C16 C17 1.402(3) . ? 
C16 C29 1.416(3) . ? 
C17 C18 1.425(3) . ? 
C17 C22 1.441(3) . ? 
C18 C19 1.355(3) . ? 
C19 C20 1.410(3) . ? 
C20 C21 1.357(3) . ? 
C21 C22 1.422(3) . ? 
C22 C23 1.385(3) . ? 
C23 C24 1.381(3) . ? 
C24 C25 1.423(3) . ? 
C24 C29 1.432(3) . ? 
C25 C26 1.346(4) . ? 
C26 C27 1.424(3) . ? 
C27 C28 1.354(3) . ? 
C28 C29 1.423(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 
C9 N1 C8 120.80(16) . . ? 
C9 N1 C1 120.44(18) . . ? 
C8 N1 C1 116.69(18) . . ? 
C4 O1 C5 111.29(15) . . ? 
C2 S1 C3 102.55(11) . . ? 
C7 S2 C6 100.48(11) . . ? 
N1 C1 C2 113.30(15) . . ? 
C1 C2 S1 111.76(13) . . ? 
C4 C3 S1 117.44(17) . . ? 
O1 C4 C3 109.99(17) . . ? 
O1 C5 C6 110.48(17) . . ? 
C5 C6 S2 114.54(19) . . ? 
C8 C7 S2 114.81(13) . . ? 
N1 C8 C7 114.88(18) . . ? 
N1 C9 C10 122.90(17) . . ? 
N1 C9 C14 121.10(19) . . ? 
C10 C9 C14 115.99(19) . . ? 
C11 C10 C9 122.25(17) . . ? 
C10 C11 C12 121.6(2) . . ? 
C13 C12 C11 116.21(19) . . ? 
C13 C12 C15 121.82(18) . . ? 
C11 C12 C15 121.9(2) . . ? 
C14 C13 C12 122.77(18) . . ? 
C13 C14 C9 121.1(2) . . ? 
C12 C15 C16 115.77(16) . . ? 
C17 C16 C29 120.28(18) . . ? 
C17 C16 C15 121.20(18) . . ? 
C29 C16 C15 118.5(2) . . ? 
C16 C17 C18 124.07(18) . . ? 
C16 C17 C22 119.72(19) . . ? 
C18 C17 C22 116.2(2) . . ? 
C19 C18 C17 122.5(2) . . ? 
C18 C19 C20 121.1(2) . . ? 
C21 C20 C19 118.8(2) . . ? 
C20 C21 C22 122.2(2) . . ? 
C23 C22 C21 122.07(19) . . ? 
C23 C22 C17 118.8(2) . . ? 
C21 C22 C17 119.2(2) . . ? 
C24 C23 C22 122.38(19) . . ? 
C23 C24 C25 122.0(2) . . ? 
C23 C24 C29 119.57(19) . . ? 
C25 C24 C29 118.4(2) . . ? 
C26 C25 C24 121.8(2) . . ? 
C25 C26 C27 120.2(2) . . ? 
C28 C27 C26 119.6(3) . . ? 
C27 C28 C29 122.3(2) . . ? 
C16 C29 C28 123.32(19) . . ? 
C16 C29 C24 119.1(2) . . ? 
C28 C29 C24 117.61(19) . . ? 
  
_refine_diff_density_max    0.177 
_refine_diff_density_min   -0.208 
_refine_diff_density_rms    0.039 
  
  
  


 
data_L2 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C42 H48 N4 O2 S6' 
_chemical_formula_sum 
 'C42 H48 N4 O2 S6' 
_chemical_formula_weight          833.20 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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                    11.4995(19) 
_cell_length_b                    13.626(2) 
_cell_length_c                    14.631(3) 
_cell_angle_alpha                 79.476(4) 
_cell_angle_beta                  69.652(4) 
_cell_angle_gamma                 70.613(3) 
_cell_volume                      2021.7(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2027 
_cell_measurement_theta_min       2.82 
_cell_measurement_theta_max       22.42 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.369 
_exptl_crystal_F_000              880 
_exptl_transmission_factor_min    0.3851
_exptl_transmission_factor_max    0.7457 
_exptl_crystal_size_max           0.400 
_exptl_crystal_size_mid           0.400 
_exptl_crystal_size_min           0.050 
_exptl_absorpt_coefficient_mu     0.381 
_shelx_estimated_absorpt_T_min    0.863 
_shelx_estimated_absorpt_T_max    0.981 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             11637 
_diffrn_reflns_av_unetI/netI      0.1709 
_diffrn_reflns_av_R_equivalents   0.0709 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.489 
_diffrn_reflns_theta_max          26.000 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.983 
_diffrn_measured_fraction_theta_full  0.987 
_diffrn_reflns_Laue_measured_fraction_max    0.983 
_diffrn_reflns_Laue_measured_fraction_full   0.987 
_diffrn_reflns_point_group_measured_fraction_max   0.983 
_diffrn_reflns_point_group_measured_fraction_full  0.987 
_reflns_number_total              7804 
_reflns_number_gt                 4449 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0998P)²+7.7196P] 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          7804 
_refine_ls_number_parameters      506 
_refine_ls_number_restraints      33 
_refine_ls_R_factor_all           0.1852 
_refine_ls_R_factor_gt            0.1091 
_refine_ls_wR_factor_ref          0.2666 
_refine_ls_wR_factor_gt           0.2266 
_refine_ls_goodness_of_fit_ref    1.054 
_refine_ls_restrained_S_all       1.066 
_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 
O1 O 0.8913(5) 0.0702(4) 0.3742(4) 0.0237(12) Uani 1 1 d . . . . . 
O2 O 1.6755(5) -0.5030(4) -0.3990(4) 0.0262(13) Uani 1 1 d . . . . . 
N1 N 1.2019(5) -0.1024(4) 0.1936(5) 0.0192(14) Uani 1 1 d . . . . . 
N2 N 1.6781(5) -0.3827(5) -0.1342(4) 0.0202(14) Uani 1 1 d . . . . . 
N3 N 1.3750(6) -0.3868(5) -0.1840(5) 0.0262(16) Uani 1 1 d . . . . . 
S1 S 0.96991(19) -0.18340(16) 0.39007(14) 0.0241(5) Uani 1 1 d . . . . . 
S2 S 1.14958(19) 0.16211(15) 0.31778(15) 0.0253(5) Uani 1 1 d . . . . . 
S3 S 1.81729(17) -0.31733(15) -0.06556(14) 0.0199(5) Uani 1 1 d . . . . . 
S4 S 1.43321(19) -0.58672(17) -0.31916(15) 0.0290(5) Uani 1 1 d . . . . . 
S5 S 1.5558(3) -0.2474(2) -0.44405(18) 0.0564(8) Uani 1 1 d . . . . . 
C1 C 0.8043(7) 0.0166(6) 0.4398(6) 0.0288(19) Uani 1 1 d . . . . . 
H1A H 0.7142 0.0628 0.4526 0.035 Uiso 1 1 calc R U . . . 
H1B H 0.8234 -0.0026 0.5028 0.035 Uiso 1 1 calc R U . . . 
C2 C 0.8179(7) -0.0812(7) 0.3962(6) 0.032(2) Uani 1 1 d . . . . . 
H2A H 0.8106 -0.0619 0.3294 0.038 Uiso 1 1 calc R U . . . 
H2B H 0.7450 -0.1094 0.4359 0.038 Uiso 1 1 calc R U . . . 
C3 C 1.0373(7) -0.2013(6) 0.2604(5) 0.0226(18) Uani 1 1 d . . . . . 
H3A H 1.1143 -0.2634 0.2499 0.027 Uiso 1 1 calc R U . . . 
H3B H 0.9725 -0.2158 0.2388 0.027 Uiso 1 1 calc R U . . . 
C4 C 1.0769(7) -0.1092(6) 0.1963(5) 0.0205(17) Uani 1 1 d . . . . . 
H4A H 1.0797 -0.1139 0.1288 0.025 Uiso 1 1 calc R U . . . 
H4B H 1.0095 -0.0440 0.2202 0.025 Uiso 1 1 calc R U . . . 
C5 C 1.3156(6) -0.1524(5) 0.1262(5) 0.0137(15) Uani 1 1 d . U . . . 
C6 C 1.3201(7) -0.2297(5) 0.0720(5) 0.0165(16) Uani 1 1 d . . . . . 
H6A H 1.2427 -0.2465 0.0812 0.020 Uiso 1 1 calc R U . . . 
C7 C 1.4337(7) -0.2817(5) 0.0060(5) 0.0194(17) Uani 1 1 d . . . . . 
H7A H 1.4335 -0.3334 -0.0295 0.023 Uiso 1 1 calc R U . . . 
C8 C 1.5478(6) -0.2592(5) -0.0088(5) 0.0160(16) Uani 1 1 d . . . . . 
C9 C 1.6687(7) -0.3207(6) -0.0729(5) 0.0214(17) Uani 1 1 d . . . . . 
C10 C 1.8067(7) -0.4312(5) -0.1819(5) 0.0155(15) Uani 1 1 d . . . . . 
C11 C 1.8516(7) -0.5027(6) -0.2526(5) 0.0212(17) Uani 1 1 d . . . . . 
H11A H 1.7916 -0.5218 -0.2717 0.025 Uiso 1 1 calc R U . . . 
C12 C 1.9825(7) -0.5455(6) -0.2945(6) 0.0255(18) Uani 1 1 d . . . . . 
H12A H 2.0126 -0.5946 -0.3422 0.031 Uiso 1 1 calc R U . . . 
C13 C 2.0728(7) -0.5170(6) -0.2672(6) 0.031(2) Uani 1 1 d . . . . . 
H13A H 2.1630 -0.5461 -0.2977 0.037 Uiso 1 1 calc R U . . . 
C14 C 2.0318(6) -0.4484(6) -0.1976(5) 0.0219(18) Uani 1 1 d . . . . . 
H14A H 2.0923 -0.4305 -0.1780 0.026 Uiso 1 1 calc R U . . . 
C15 C 1.8985(7) -0.4049(5) -0.1558(5) 0.0156(16) Uani 1 1 d . . . . . 
C16 C 1.5435(7) -0.1801(5) 0.0417(5) 0.0172(16) Uani 1 1 d . . . . . 
H16A H 1.6204 -0.1616 0.0302 0.021 Uiso 1 1 calc R U . . . 
C17 C 1.4310(7) -0.1284(6) 0.1075(5) 0.0201(17) Uani 1 1 d . . . . . 
H17A H 1.4315 -0.0752 0.1411 0.024 Uiso 1 1 calc R U . . . 
C18 C 1.1994(7) -0.0379(5) 0.2642(5) 0.0189(16) Uani 1 1 d . . . . . 
H18A H 1.2811 -0.0657 0.2812 0.023 Uiso 1 1 calc R U . . . 
H18B H 1.1267 -0.0413 0.3247 0.023 Uiso 1 1 calc R U . . . 
C19 C 1.1832(8) 0.0770(6) 0.2229(5) 0.0256(18) Uani 1 1 d . . . . . 
H19A H 1.1111 0.1006 0.1943 0.031 Uiso 1 1 calc R U . . . 
H19B H 1.2634 0.0821 0.1701 0.031 Uiso 1 1 calc R U . . . 
C20 C 0.9766(7) 0.2156(6) 0.3497(6) 0.0283(19) Uani 1 1 d . . . . . 
H20A H 0.9527 0.2834 0.3770 0.034 Uiso 1 1 calc R U . . . 
H20B H 0.9531 0.2302 0.2885 0.034 Uiso 1 1 calc R U . . . 
C21 C 0.8927(8) 0.1519(6) 0.4213(6) 0.029(2) Uani 1 1 d . . . . . 
H21A H 0.9272 0.1221 0.4769 0.035 Uiso 1 1 calc R U . . . 
H21B H 0.8032 0.1976 0.4473 0.035 Uiso 1 1 calc R U . . . 
C22 C 1.6882(8) -0.5993(7) -0.4306(6) 0.036(2) Uani 1 1 d . . . . . 
H22A H 1.7798 -0.6428 -0.4468 0.043 Uiso 1 1 calc R U . . . 
H22B H 1.6609 -0.5870 -0.4899 0.043 Uiso 1 1 calc R U . . . 
C23 C 1.6052(7) -0.6534(7) -0.3506(7) 0.036(2) Uani 1 1 d . . . . . 
H23A H 1.6324 -0.6628 -0.2916 0.043 Uiso 1 1 calc R U . . . 
H23B H 1.6204 -0.7237 -0.3699 0.043 Uiso 1 1 calc R U . . . 
C24 C 1.3911(7) -0.5734(6) -0.1902(6) 0.0252(18) Uani 1 1 d . . . . . 
H24A H 1.2955 -0.5536 -0.1623 0.030 Uiso 1 1 calc R U . . . 
H24B H 1.4258 -0.6426 -0.1586 0.030 Uiso 1 1 calc R U . . . 
C25 C 1.4395(7) -0.4941(6) -0.1625(6) 0.0212(17) Uani 1 1 d . . . . . 
H25A H 1.4285 -0.5055 -0.0916 0.025 Uiso 1 1 calc R U . . . 
H25B H 1.5334 -0.5076 -0.1975 0.025 Uiso 1 1 calc R U . . . 
C26 C 1.2544(7) -0.3344(6) -0.1236(5) 0.0178(16) Uani 1 1 d . . . . . 
C27 C 1.1889(7) -0.3861(6) -0.0401(5) 0.0201(17) Uani 1 1 d . . . . . 
H27A H 1.2262 -0.4582 -0.0256 0.024 Uiso 1 1 calc R U . . . 
C28 C 1.0713(6) -0.3340(5) 0.0214(5) 0.0163(16) Uani 1 1 d . . . . . 
H28A H 1.0292 -0.3708 0.0780 0.020 Uiso 1 1 calc R U . . . 
C29 C 1.0123(7) -0.2278(6) 0.0025(5) 0.0186(16) Uani 1 1 d . . . . . 
C31 C 0.6950(8) -0.1282(5) 0.2013(6) 0.034(2) Uani 1 1 d D . . . . 
C32 C 0.6149(13) -0.1456(10) 0.2853(8) 0.062(4) Uani 1 1 d . . . . . 
H32A H 0.6239 -0.2121 0.3207 0.074 Uiso 1 1 calc R U . . . 
C33 C 0.5180(11) -0.0604(13) 0.3174(7) 0.074(5) Uani 1 1 d . . . . . 
H33A H 0.4560 -0.0668 0.3794 0.088 Uiso 1 1 calc R U . . . 
C34 C 0.5027(10) 0.0333(9) 0.2678(9) 0.054(3) Uani 1 1 d . U . . . 
H34A H 0.4312 0.0906 0.2947 0.064 Uiso 1 1 calc R U . . . 
C35 C 0.5918(10) 0.0469(7) 0.1764(8) 0.047(3) Uani 1 1 d . . . . . 
H35A H 0.5825 0.1123 0.1392 0.057 Uiso 1 1 calc R U . . . 
C36 C 0.6969(7) -0.0423(6) 0.1425(5) 0.0205(17) Uani 1 1 d . . . . . 
C37 C 1.0787(7) -0.1772(6) -0.0839(5) 0.0197(17) Uani 1 1 d . . . . . 
H37A H 1.0409 -0.1055 -0.0994 0.024 Uiso 1 1 calc R U . . . 
C38 C 1.1955(7) -0.2288(6) -0.1453(5) 0.0246(18) Uani 1 1 d . . . . . 
H38A H 1.2369 -0.1928 -0.2029 0.030 Uiso 1 1 calc R U . . . 
C39 C 1.4612(8) -0.3262(7) -0.2572(6) 0.037(2) Uani 1 1 d . . . . . 
H39A H 1.4419 -0.2572 -0.2337 0.044 Uiso 1 1 calc R U . . . 
H39B H 1.5533 -0.3644 -0.2642 0.044 Uiso 1 1 calc R U . . . 
C40 C 1.4388(9) -0.3125(8) -0.3529(6) 0.044(2) Uani 1 1 d . . . . . 
H40A H 1.3487 -0.2692 -0.3474 0.053 Uiso 1 1 calc R U . . . 
H40B H 1.4514 -0.3812 -0.3742 0.053 Uiso 1 1 calc R U . . . 
C41 C 1.7134(10) -0.3350(8) -0.4433(7) 0.053(3) Uani 1 1 d . . . . . 
H41A H 1.7806 -0.3026 -0.4869 0.064 Uiso 1 1 calc R U . . . 
H41B H 1.7191 -0.3422 -0.3763 0.064 Uiso 1 1 calc R U . . . 
C42 C 1.7444(9) -0.4439(7) -0.4752(6) 0.040(2) Uani 1 1 d . . . . . 
H42A H 1.7196 -0.4385 -0.5347 0.048 Uiso 1 1 calc R U . . . 
H42B H 1.8387 -0.4791 -0.4908 0.048 Uiso 1 1 calc R U . . . 
C30 C 0.8860(7) -0.1754(6) 0.0692(5) 0.0222(17) Uani 1 1 d D . . . . 
N4 N 0.8267(10) -0.2074(9) 0.1458(8) 0.018(2) Uani 0.670(9) 1 d . U P A 1 
S6 S 0.8178(3) -0.0373(3) 0.0342(3) 0.0204(11) Uani 0.670(9) 1 d . . P A 1 
N4' N 0.824(2) -0.084(3) 0.066(2) 0.033(7) Uani 0.330(9) 1 d . U P A 2 
S6' S 0.7989(6) -0.2515(5) 0.1749(5) 0.020(2) Uani 0.330(9) 1 d D 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 
O1 C21 1.420(9) . ? 
O1 C1 1.420(9) . ? 
O2 C42 1.414(9) . ? 
O2 C22 1.416(9) . ? 
N1 C5 1.379(8) . ? 
N1 C4 1.456(8) . ? 
N1 C18 1.461(9) . ? 
N2 C9 1.294(9) . ? 
N2 C10 1.383(9) . ? 
N3 C26 1.391(9) . ? 
N3 C25 1.435(9) . ? 
N3 C39 1.514(10) . ? 
S1 C3 1.811(7) . ? 
S1 C2 1.823(8) . ? 
S2 C20 1.795(8) . ? 
S2 C19 1.827(7) . ? 
S3 C15 1.738(7) . ? 
S3 C9 1.766(7) . ? 
S4 C24 1.805(8) . ? 
S4 C23 1.810(8) . ? 
S5 C41 1.811(11) . ? 
S5 C40 1.868(10) . ? 
C1 C2 1.521(11) . ? 
C3 C4 1.521(10) . ? 
C5 C17 1.395(9) . ? 
C5 C6 1.408(9) . ? 
C6 C7 1.378(9) . ? 
C7 C8 1.381(9) . ? 
C8 C16 1.393(9) . ? 
C8 C9 1.457(10) . ? 
C10 C11 1.395(10) . ? 
C10 C15 1.403(9) . ? 
C11 C12 1.374(10) . ? 
C12 C13 1.414(11) . ? 
C13 C14 1.362(11) . ? 
C14 C15 1.398(10) . ? 
C16 C17 1.369(10) . ? 
C18 C19 1.547(10) . ? 
C20 C21 1.516(11) . ? 
C22 C23 1.483(11) . ? 
C24 C25 1.536(10) . ? 
C26 C27 1.397(10) . ? 
C26 C38 1.402(10) . ? 
C27 C28 1.376(9) . ? 
C28 C29 1.401(10) . ? 
C29 C37 1.419(10) . ? 
C29 C30 1.467(10) . ? 
C31 C32 1.291(13) . ? 
C31 C36 1.321(10) . ? 
C31 N4 1.580(12) . ? 
C31 S6' 1.728(6) . ? 
C32 C33 1.337(17) . ? 
C33 C34 1.337(17) . ? 
C34 C35 1.398(14) . ? 
C35 C36 1.419(12) . ? 
C36 N4' 1.50(2) . ? 
C36 S6 1.714(8) . ? 
C37 C38 1.367(10) . ? 
C39 C40 1.478(12) . ? 
C41 C42 1.529(13) . ? 
C30 N4 1.182(13) . ? 
C30 N4' 1.21(3) . ? 
C30 S6 1.835(8) . ? 
C30 S6' 1.870(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 
C21 O1 C1 109.5(6) . . ? 
C42 O2 C22 110.9(6) . . ? 
C5 N1 C4 121.5(6) . . ? 
C5 N1 C18 122.2(6) . . ? 
C4 N1 C18 116.3(6) . . ? 
C9 N2 C10 110.8(6) . . ? 
C26 N3 C25 122.2(6) . . ? 
C26 N3 C39 120.3(6) . . ? 
C25 N3 C39 115.0(6) . . ? 
C3 S1 C2 101.8(4) . . ? 
C20 S2 C19 101.6(4) . . ? 
C15 S3 C9 89.1(3) . . ? 
C24 S4 C23 102.0(4) . . ? 
C41 S5 C40 104.1(4) . . ? 
O1 C1 C2 109.9(6) . . ? 
C1 C2 S1 114.1(6) . . ? 
C4 C3 S1 115.0(5) . . ? 
N1 C4 C3 114.5(6) . . ? 
N1 C5 C17 122.0(6) . . ? 
N1 C5 C6 121.2(6) . . ? 
C17 C5 C6 116.7(6) . . ? 
C7 C6 C5 121.8(6) . . ? 
C6 C7 C8 120.5(6) . . ? 
C7 C8 C16 118.2(6) . . ? 
C7 C8 C9 119.6(6) . . ? 
C16 C8 C9 122.1(6) . . ? 
N2 C9 C8 125.4(7) . . ? 
N2 C9 S3 115.4(5) . . ? 
C8 C9 S3 119.1(5) . . ? 
N2 C10 C11 125.9(6) . . ? 
N2 C10 C15 116.0(6) . . ? 
C11 C10 C15 118.2(6) . . ? 
C12 C11 C10 120.1(7) . . ? 
C11 C12 C13 120.5(7) . . ? 
C14 C13 C12 120.7(7) . . ? 
C13 C14 C15 118.2(7) . . ? 
C14 C15 C10 122.3(6) . . ? 
C14 C15 S3 129.0(6) . . ? 
C10 C15 S3 108.8(5) . . ? 
C17 C16 C8 121.5(6) . . ? 
C16 C17 C5 121.2(6) . . ? 
N1 C18 C19 111.4(6) . . ? 
C18 C19 S2 111.5(5) . . ? 
C21 C20 S2 118.5(6) . . ? 
O1 C21 C20 110.2(6) . . ? 
O2 C22 C23 108.3(6) . . ? 
C22 C23 S4 114.8(7) . . ? 
C25 C24 S4 116.4(5) . . ? 
N3 C25 C24 114.8(6) . . ? 
N3 C26 C27 120.7(7) . . ? 
N3 C26 C38 120.8(7) . . ? 
C27 C26 C38 118.5(7) . . ? 
C28 C27 C26 121.0(7) . . ? 
C27 C28 C29 121.5(7) . . ? 
C28 C29 C37 116.8(6) . . ? 
C28 C29 C30 119.8(7) . . ? 
C37 C29 C30 123.4(7) . . ? 
C32 C31 C36 131.5(9) . . ? 
C32 C31 N4 126.9(9) . . ? 
C36 C31 N4 101.4(9) . . ? 
C32 C31 S6' 102.5(8) . . ? 
C36 C31 S6' 125.8(7) . . ? 
C31 C32 C33 113.0(10) . . ? 
C32 C33 C34 124.2(10) . . ? 
C33 C34 C35 120.1(10) . . ? 
C34 C35 C36 116.3(8) . . ? 
C31 C36 C35 114.9(7) . . ? 
C31 C36 N4' 98.5(16) . . ? 
C35 C36 N4' 146.4(16) . . ? 
C31 C36 S6 123.1(7) . . ? 
C35 C36 S6 122.0(7) . . ? 
C38 C37 C29 121.9(7) . . ? 
C37 C38 C26 120.3(7) . . ? 
C40 C39 N3 109.7(7) . . ? 
C39 C40 S5 108.7(6) . . ? 
C42 C41 S5 115.3(7) . . ? 
O2 C42 C41 109.5(7) . . ? 
N4 C30 C29 129.1(8) . . ? 
N4' C30 C29 128.6(14) . . ? 
N4 C30 S6 115.4(7) . . ? 
C29 C30 S6 115.3(5) . . ? 
N4' C30 S6' 111.1(14) . . ? 
C29 C30 S6' 120.3(6) . . ? 
C30 N4 C31 116.1(10) . . ? 
C36 S6 C30 83.9(4) . . ? 
C30 N4' C36 122(2) . . ? 
C31 S6' C30 81.6(5) . . ? 
  
_refine_diff_density_max    0.937 
_refine_diff_density_min   -0.958 
_refine_diff_density_rms    0.121 
  
  
  

data_global
_audit_creation_method                  'APEX3 v2016.9-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_1
_chemical_name_systematic               ?
_chemical_name_common                   EJAntraL/DCM+AgClO4/MeOH->Layer
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C174 H186 Ag6 Cl6 N6 O30 S12'
_chemical_formula_iupac                 ?
_chemical_formula_weight                4085.92

_chemical_melting_point                 ?

_space_group_crystal_system             cubic
_space_group_name_H-M_alt               'P a -3'
_space_group_name_Hall                  '-P 2ac 2ab 3'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    'z, x, y'
    'z+1/2, -x+1/2, -y'
    '-z+1/2, -x, y+1/2'
    '-z, x+1/2, -y+1/2'
    'y, z, x'
    '-y, z+1/2, -x+1/2'
    'y+1/2, -z+1/2, -x'
    '-y+1/2, -z, x+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
    '-z, -x, -y'
    '-z-1/2, x-1/2, y'
    'z-1/2, x, -y-1/2'
    'z, -x-1/2, y-1/2'
    '-y, -z, -x'
    'y, -z-1/2, x-1/2'
    '-y-1/2, z-1/2, x'
    'y-1/2, z, -x-1/2'

_cell_length_a                          25.8366(2)
_cell_length_b                          25.8366(2)
_cell_length_c                          25.8366(2)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            17246.7(4)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           6853
_cell_measurement_theta_min             2.2292
_cell_measurement_theta_max             16.5084
_cell_measurement_temperature           173.(2)

_exptl_crystal_description              Block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.180
_exptl_crystal_size_min                 0.140
_exptl_crystal_density_diffrn           1.574
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    8352

_exptl_absorpt_coefficient_mu           0.979
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.78
_exptl_absorpt_correction_T_max         0.88

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             173.(2)

_diffrn_source                          ?
_diffrn_source_type                     ?

_diffrn_radiation_type                  MoKa
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   30098
_diffrn_reflns_av_R_equivalents         0.1072
_diffrn_reflns_av_unetI/netI            0.1325
_diffrn_reflns_theta_min                1.36
_diffrn_reflns_theta_max                25.98
_diffrn_reflns_theta_full               25.98
_diffrn_measured_fraction_theta_max     0.946
_diffrn_measured_fraction_theta_full    0.946
_diffrn_reflns_limit_h_min              -21
_diffrn_reflns_limit_h_max              18
_diffrn_reflns_limit_k_min              -29
_diffrn_reflns_limit_k_max              22
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              31

_refine_special_details                 
;
;

_reflns_number_total                    5344
_reflns_number_gt                       1937
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.2838
_refine_ls_R_factor_gt                  0.1332
_refine_ls_wR_factor_gt                 0.3994
_refine_ls_wR_factor_ref                0.4934
_refine_ls_goodness_of_fit_ref          1.017
_refine_ls_restrained_S_all             0.946
_refine_ls_number_reflns                5344
_refine_ls_number_parameters            535
_refine_ls_number_restraints            1086
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.3100P)²+0.2600P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.961
_refine_diff_density_min                -0.891
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'
    Cl Cl 0.1484 0.1585
     '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'

_computing_data_collection              ?
_computing_cell_refinement              'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction               'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution           'XT, VERSION 2014/5'
_computing_structure_refinement         'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material         ?

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ag Ag1 0.53672(5) 1.05369(6) 0.64786(5) 0.1028(8) Uani d U . . 1.0 . .
    Cl Cl1 0.5 1.0 0.5 0.074(2) Uani d TU P DS 1.0 . .
    S S1 0.58334(18) 0.96818(17) 0.62777(16) 0.0947(15) Uani d U . . 1.0 . .
    S S2 0.4861(3) 1.0629(3) 0.7309(2) 0.175(3) Uani d U . . 1.0 . .
    O O1 0.4650(8) 0.9653(8) 0.6602(6) 0.182(7) Uani d U . . 1.0 . .
    O O2 0.4792(8) 1.0517(5) 0.5016(9) 0.096(5) Uani d U P D 0.5 . .
    O O3 0.5325(2) 1.0325(2) 0.4675(2) 0.113(9) Uani d TU P DS 0.5 . .
    C C3 0.5327(8) 0.9167(8) 0.6237(7) 0.120(5) Uani d U . . 1.0 . .
    H H3A 0.515 0.9187 0.5897 0.144 Uiso calc U . R 1.0 . .
    H H3B 0.5491 0.8822 0.6265 0.144 Uiso calc U . R 1.0 . .
    C C4 0.4963(7) 0.9228(11) 0.6635(10) 0.169(8) Uani d U . . 1.0 . .
    H H4A 0.4741 0.8916 0.6643 0.203 Uiso calc U . R 1.0 . .
    H H4B 0.5152 0.9244 0.6968 0.203 Uiso calc U . DR 1.0 . .
    C C5 0.4352(11) 0.9720(13) 0.7067(10) 0.201(8) Uani d U . . 1.0 . .
    H H5A 0.4207 0.9381 0.7173 0.241 Uiso calc U . R 1.0 . .
    H H5B 0.4058 0.9954 0.6994 0.241 Uiso calc U . R 1.0 . .
    C C6 0.4663(11) 0.9937(11) 0.7505(10) 0.190(8) Uani d U . . 1.0 . .
    H H6A 0.4974 0.9722 0.7567 0.227 Uiso calc U . R 1.0 . .
    H H6B 0.4454 0.9945 0.7826 0.227 Uiso calc U . R 1.0 . .
    C C7 0.5360(7) 1.0736(9) 0.7751(9) 0.186(7) Uani d U . D 1.0 . .
    H H7A 0.5528 1.1071 0.7667 0.223 Uiso calc U P R 0.554(10) A 1
    H H7B 0.5209 1.0767 0.8102 0.223 Uiso calc U P R 0.554(10) A 1
    H H7C 0.5354 1.1111 0.7832 0.223 Uiso calc U P R 0.446(10) A 2
    H H7D 0.5261 1.0554 0.8073 0.223 Uiso calc U P R 0.446(10) A 2
    N N1 0.5992(10) 1.0364(6) 0.7299(14) 0.137(3) Uani d U P D 0.554(10) A 1
    C C1 0.6347(10) 0.9917(8) 0.7228(11) 0.137(3) Uani d U P D 0.554(10) A 1
    H H1A 0.6406 0.9752 0.757 0.164 Uiso calc U P R 0.554(10) A 1
    H H1B 0.6685 1.0047 0.7103 0.164 Uiso calc U P R 0.554(10) A 1
    C C2 0.6156(7) 0.9509(11) 0.6856(13) 0.136(4) Uani d U P D 0.554(10) A 1
    H H2A 0.592 0.928 0.7053 0.163 Uiso calc U P DR 0.554(10) A 1
    H H2B 0.6459 0.9297 0.6757 0.163 Uiso calc U P R 0.554(10) A 1
    C C8 0.5770(10) 1.0320(10) 0.7760(16) 0.137(3) Uani d U P D 0.554(10) A 1
    H H8A 0.6022 1.038 0.8042 0.165 Uiso calc U P R 0.554(10) A 1
    H H8B 0.5613 0.9973 0.7805 0.165 Uiso calc U P R 0.554(10) A 1
    C C9 0.6272(8) 1.0841(7) 0.7139(8) 0.139(3) Uani d U P DG 0.554(10) A 1
    C C10 0.6508(9) 1.0878(6) 0.6656(8) 0.139(3) Uani d U P G 0.554(10) A 1
    H H10 0.649 1.0597 0.6421 0.167 Uiso calc U P R 0.554(10) A 1
    C C11 0.6770(9) 1.1328(7) 0.6519(7) 0.141(3) Uani d U P DG 0.554(10) A 1
    H H11 0.6931 1.1353 0.6189 0.169 Uiso calc U P R 0.554(10) A 1
    C C12 0.6796(8) 1.1740(7) 0.6864(7) 0.142(3) Uani d U P G 0.554(10) A 1
    C C13 0.6560(8) 1.1703(7) 0.7346(7) 0.141(3) Uani d U P DG 0.554(10) A 1
    H H13 0.6578 1.1984 0.7582 0.169 Uiso calc U P R 0.554(10) A 1
    C C14 0.6298(9) 1.1253(8) 0.7483(7) 0.140(3) Uani d U P G 0.554(10) A 1
    H H14 0.6137 1.1227 0.7813 0.168 Uiso calc U P R 0.554(10) A 1
    C C15 0.7126(8) 1.2248(10) 0.6717(10) 0.145(3) Uani d U P D 0.554(10) A 1
    H H15A 0.6987 1.2549 0.6909 0.174 Uiso calc U P R 0.554(10) A 1
    H H15B 0.749 1.2198 0.6824 0.174 Uiso calc U P R 0.554(10) A 1
    C C16 0.7106(5) 1.2356(5) 0.6155(4) 0.148(3) Uani d U P D 0.554(10) A 1
    C C17 0.7457(4) 1.2118(5) 0.5824(4) 0.149(3) Uani d U P DG 0.554(10) A 1
    C C18 0.7857(5) 1.1820(6) 0.6025(6) 0.150(3) Uani d U P DG 0.554(10) A 1
    H H18 0.7893 1.1782 0.6389 0.18 Uiso calc U P R 0.554(10) A 1
    C C19 0.8204(5) 1.1577(7) 0.5693(7) 0.151(4) Uani d U P DG 0.554(10) A 1
    H H19 0.8478 1.1373 0.583 0.181 Uiso calc U P R 0.554(10) A 1
    C C20 0.8151(6) 1.1632(8) 0.5160(7) 0.150(4) Uani d U P DG 0.554(10) A 1
    H H20 0.8388 1.1465 0.4934 0.181 Uiso calc U P R 0.554(10) A 1
    C C21 0.7750(6) 1.1929(8) 0.4960(5) 0.150(3) Uani d U P G 0.554(10) A 1
    H H21 0.7714 1.1967 0.4596 0.18 Uiso calc U P R 0.554(10) A 1
    C C22 0.7403(5) 1.2172(6) 0.5291(4) 0.150(3) Uani d U P DG 0.554(10) A 1
    C C23 0.7003(6) 1.2470(8) 0.5090(4) 0.149(3) Uani d U P D 0.554(10) A 1
    H H23 0.6963 1.2504 0.4726 0.179 Uiso calc U P R 0.554(10) A 1
    C C24 0.6659(5) 1.2718(6) 0.5422(5) 0.149(3) Uani d U P DG 0.554(10) A 1
    C C25 0.6264(6) 1.3023(7) 0.5221(6) 0.150(3) Uani d U P G 0.554(10) A 1
    H H25 0.6229 1.3062 0.4857 0.179 Uiso calc U P R 0.554(10) A 1
    C C26 0.5921(7) 1.3271(8) 0.5553(7) 0.150(4) Uani d U P G 0.554(10) A 1
    H H26 0.5651 1.348 0.5415 0.18 Uiso calc U P R 0.554(10) A 1
    C C27 0.5973(7) 1.3214(8) 0.6085(7) 0.150(4) Uani d U P G 0.554(10) A 1
    H H27 0.5738 1.3384 0.6312 0.18 Uiso calc U P R 0.554(10) A 1
    C C28 0.6367(6) 1.2909(7) 0.6286(5) 0.149(3) Uani d U P G 0.554(10) A 1
    H H28 0.6403 1.287 0.665 0.179 Uiso calc U P R 0.554(10) A 1
    C C29 0.6711(5) 1.2661(7) 0.5954(4) 0.149(3) Uani d U P DG 0.554(10) A 1
    N N1X 0.6184(12) 1.0493(6) 0.7153(14) 0.141(4) Uani d U P D 0.446(10) A 2
    C C1X 0.6480(10) 1.0019(8) 0.7013(17) 0.141(4) Uani d U P D 0.446(10) A 2
    H H1XA 0.6732 0.9942 0.7291 0.169 Uiso calc U P R 0.446(10) A 2
    H H1XB 0.6676 1.0085 0.6691 0.169 Uiso calc U P R 0.446(10) A 2
    C C2X 0.6133(14) 0.9556(11) 0.693(2) 0.140(4) Uani d U P D 0.446(10) A 2
    H H2XA 0.5865 0.9537 0.7208 0.168 Uiso calc U P R 0.446(10) A 2
    H H2XB 0.6335 0.9231 0.6935 0.168 Uiso calc U P R 0.446(10) A 2
    C C8X 0.5919(8) 1.0599(18) 0.7649(19) 0.142(4) Uani d U P D 0.446(10) A 2
    H H8XA 0.6121 1.0881 0.781 0.17 Uiso calc U P R 0.446(10) A 2
    H H8XB 0.5984 1.0288 0.7863 0.17 Uiso calc U P R 0.446(10) A 2
    C C9X 0.6435(10) 1.0967(8) 0.6943(9) 0.143(4) Uani d U P DG 0.446(10) A 2
    C C10X 0.6612(11) 1.0990(7) 0.6435(9) 0.144(4) Uani d U P G 0.446(10) A 2
    H H10X 0.6586 1.0695 0.6218 0.173 Uiso calc U P R 0.446(10) A 2
    C C11X 0.6829(11) 1.1445(7) 0.6246(8) 0.145(4) Uani d U P DG 0.446(10) A 2
    H H11X 0.695 1.146 0.59 0.174 Uiso calc U P R 0.446(10) A 2
    C C12X 0.6868(9) 1.1877(7) 0.6565(8) 0.146(4) Uani d U P G 0.446(10) A 2
    C C13X 0.6691(11) 1.1854(7) 0.7072(7) 0.145(4) Uani d U P DG 0.446(10) A 2
    H H13X 0.6717 1.2149 0.729 0.174 Uiso calc U P R 0.446(10) A 2
    C C14X 0.6474(12) 1.1399(8) 0.7261(8) 0.144(4) Uani d U P G 0.446(10) A 2
    H H14X 0.6352 1.1384 0.7608 0.173 Uiso calc U P R 0.446(10) A 2
    C C15X 0.7069(10) 1.2428(12) 0.6325(11) 0.149(4) Uani d U P D 0.446(10) A
     2
    H H15C 0.7448 1.2452 0.6374 0.178 Uiso calc U P R 0.446(10) A 2
    H H15D 0.6908 1.2714 0.6524 0.178 Uiso calc U P R 0.446(10) A 2
    C C16X 0.6932(5) 1.2512(6) 0.5686(4) 0.151(4) Uani d U P D 0.446(10) A 2
    C C17X 0.7233(5) 1.2269(5) 0.5312(5) 0.151(4) Uani d U P DG 0.446(10) A 2
    C C18X 0.7653(6) 1.1967(8) 0.5460(6) 0.152(4) Uani d U P DG 0.446(10) A 2
    H H18X 0.7736 1.1929 0.5816 0.182 Uiso calc U P R 0.446(10) A 2
    C C19X 0.7951(7) 1.1719(9) 0.5086(8) 0.152(4) Uani d U P DG 0.446(10) A 2
    H H19X 0.8238 1.1513 0.5187 0.182 Uiso calc U P R 0.446(10) A 2
    C C20X 0.7829(8) 1.1774(9) 0.4565(7) 0.152(4) Uani d U P DG 0.446(10) A 2
    H H20X 0.8033 1.1605 0.431 0.182 Uiso calc U P R 0.446(10) A 2
    C C21X 0.7409(7) 1.2076(9) 0.4418(5) 0.152(4) Uani d U P G 0.446(10) A 2
    H H21X 0.7326 1.2114 0.4061 0.182 Uiso calc U P R 0.446(10) A 2
    C C22X 0.7111(5) 1.2324(6) 0.4791(5) 0.152(4) Uani d U P DG 0.446(10) A 2
    C C23X 0.6700(7) 1.2637(9) 0.4643(4) 0.152(4) Uani d U P D 0.446(10) A 2
    H H23X 0.6626 1.2687 0.4286 0.183 Uiso calc U P R 0.446(10) A 2
    C C24X 0.6397(6) 1.2878(7) 0.5016(5) 0.152(4) Uani d U P DG 0.446(10) A 2
    C C25X 0.5976(7) 1.3178(8) 0.4869(7) 0.152(4) Uani d U P G 0.446(10) A 2
    H H25X 0.5896 1.322 0.4512 0.183 Uiso calc U P R 0.446(10) A 2
    C C26X 0.5671(8) 1.3416(10) 0.5243(8) 0.153(4) Uani d U P G 0.446(10) A 2
    H H26X 0.5383 1.3621 0.5142 0.183 Uiso calc U P R 0.446(10) A 2
    C C27X 0.5787(8) 1.3355(11) 0.5764(8) 0.153(4) Uani d U P G 0.446(10) A 2
    H H27X 0.5579 1.3517 0.602 0.183 Uiso calc U P R 0.446(10) A 2
    C C28X 0.6209(8) 1.3055(10) 0.5912(6) 0.152(4) Uani d U P G 0.446(10) A 2
    H H28X 0.6289 1.3013 0.6268 0.183 Uiso calc U P R 0.446(10) A 2
    C C29X 0.6514(7) 1.2817(8) 0.5538(5) 0.152(4) Uani d U P DG 0.446(10) A 2
    Cl Cl2 0.6770(4) 1.1770(4) 0.3230(4) 0.62(2) Uani d TU P DS 1.0 . .
    O O5 0.7330(11) 1.1580(19) 0.326(2) 0.62(2) Uani d U . D 1.0 . .
    O O6 0.6428(6) 1.1428(6) 0.3572(6) 0.61(2) Uani d TU P DS 1.0 . .
    Cl Cl3 0.9128(7) 1.0728(6) 0.4812(7) 0.508(15) Uani d U P D 0.5 . .
    O O7 0.9634(7) 1.0967(9) 0.4791(11) 0.508(15) Uani d U P D 0.5 . .
    O O8 0.8812(9) 1.0922(10) 0.4389(7) 0.508(15) Uani d U P D 0.5 . .
    O O9 0.8880(9) 1.0855(10) 0.5300(7) 0.508(15) Uani d U P D 0.5 . .
    O O10 0.9178(11) 1.0172(6) 0.4767(11) 0.508(15) Uani d U P D 0.5 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ag1 S2 . 2.525(6) ?
    Ag1 S1 23_765 2.541(5) ?
    Ag1 S1 . 2.569(4) ?
    Ag1 N1 . 2.70(3) ?
    Ag1 N1X . 2.74(3) ?
    Cl1 O2 23_765 1.441(9) ?
    Cl1 O2 11_466 1.441(9) ?
    Cl1 O2 20_575 1.441(9) ?
    Cl1 O2 8_656 1.441(9) ?
    Cl1 O2 13_676 1.441(9) ?
    Cl1 O2 . 1.441(9) ?
    Cl1 O3 . 1.453(10) ?
    Cl1 O3 13_676 1.453(10) ?
    S1 C2 . 1.77(3) ?
    S1 C3 . 1.87(2) ?
    S1 C2X . 1.89(5) ?
    S1 Ag1 20_575 2.541(5) ?
    S2 C7 . 1.74(2) ?
    S2 C6 . 1.93(3) ?
    O1 C4 . 1.36(3) ?
    O1 C5 . 1.44(3) ?
    O2 O2 20_575 1.63(2) ?
    O2 O2 23_765 1.63(2) ?
    O3 O2 8_656 1.71(2) ?
    O3 O2 11_466 1.71(2) ?
    C3 C4 . 1.40(3) ?
    C5 C6 . 1.50(4) ?
    C7 C8X . 1.508(17) ?
    C7 C8 . 1.508(17) ?
    N1 C8 . 1.33(4) ?
    N1 C1 . 1.487(16) ?
    N1 C9 . 1.487(16) ?
    C1 C2 . 1.508(17) ?
    C9 C10 . 1.39 ?
    C9 C14 . 1.39 ?
    C10 C11 . 1.39 ?
    C11 C12 . 1.39 ?
    C12 C13 . 1.39 ?
    C12 C15 . 1.61(3) ?
    C13 C14 . 1.39 ?
    C15 C16 . 1.48(3) ?
    C16 C17 . 1.3898(11) ?
    C16 C29 . 1.3898(11) ?
    C17 C18 . 1.39 ?
    C17 C22 . 1.39 ?
    C18 C19 . 1.39 ?
    C19 C20 . 1.39 ?
    C20 C21 . 1.39 ?
    C21 C22 . 1.39 ?
    C22 C23 . 1.3898(11) ?
    C23 C24 . 1.3898(11) ?
    C24 C25 . 1.39 ?
    C24 C29 . 1.39 ?
    C25 C26 . 1.39 ?
    C26 C27 . 1.39 ?
    C27 C28 . 1.39 ?
    C28 C29 . 1.39 ?
    N1X C8X . 1.48(5) ?
    N1X C9X . 1.487(16) ?
    N1X C1X . 1.487(16) ?
    C1X C2X . 1.508(17) ?
    C9X C10X . 1.39 ?
    C9X C14X . 1.39 ?
    C10X C11X . 1.39 ?
    C11X C12X . 1.39 ?
    C12X C13X . 1.39 ?
    C12X C15X . 1.64(4) ?
    C13X C14X . 1.39 ?
    C15X C16X . 1.70(3) ?
    C16X C17X . 1.3900(11) ?
    C16X C29X . 1.3900(11) ?
    C17X C18X . 1.39 ?
    C17X C22X . 1.39 ?
    C18X C19X . 1.39 ?
    C19X C20X . 1.39 ?
    C20X C21X . 1.39 ?
    C21X C22X . 1.39 ?
    C22X C23X . 1.3900(11) ?
    C23X C24X . 1.3900(11) ?
    C24X C25X . 1.39 ?
    C24X C29X . 1.39 ?
    C25X C26X . 1.39 ?
    C26X C27X . 1.39 ?
    C27X C28X . 1.39 ?
    C28X C29X . 1.39 ?
    Cl2 O5 8_656 1.53(2) ?
    Cl2 O6 . 1.53(2) ?
    Cl2 O5 11_466 1.53(2) ?
    Cl2 O5 . 1.53(2) ?
    Cl3 O7 . 1.447(10) ?
    Cl3 O10 . 1.447(10) ?
    Cl3 O9 . 1.452(10) ?
    Cl3 O8 . 1.452(10) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S2 Ag1 S1 . 23_765 117.5(2) ?
    S2 Ag1 S1 . . 119.7(2) ?
    S1 Ag1 S1 23_765 . 122.58(15) ?
    S2 Ag1 N1 . . 70.0(7) ?
    S1 Ag1 N1 23_765 . 132.0(4) ?
    S1 Ag1 N1 . . 74.7(5) ?
    S2 Ag1 N1X . . 82.1(7) ?
    S1 Ag1 N1X 23_765 . 119.1(5) ?
    S1 Ag1 N1X . . 74.4(5) ?
    O2 Cl1 O2 23_765 11_466 180.0 ?
    O2 Cl1 O2 23_765 20_575 111.2(8) ?
    O2 Cl1 O2 11_466 20_575 68.8(8) ?
    O2 Cl1 O2 23_765 8_656 68.8(8) ?
    O2 Cl1 O2 11_466 8_656 111.2(8) ?
    O2 Cl1 O2 20_575 8_656 180.0(15) ?
    O2 Cl1 O2 23_765 13_676 111.2(8) ?
    O2 Cl1 O2 11_466 13_676 68.8(8) ?
    O2 Cl1 O2 20_575 13_676 111.2(8) ?
    O2 Cl1 O2 8_656 13_676 68.8(8) ?
    O2 Cl1 O2 23_765 . 68.8(8) ?
    O2 Cl1 O2 11_466 . 111.2(8) ?
    O2 Cl1 O2 20_575 . 68.8(8) ?
    O2 Cl1 O2 8_656 . 111.2(8) ?
    O2 Cl1 O2 13_676 . 180.0 ?
    O2 Cl1 O3 23_765 . 107.7(9) ?
    O2 Cl1 O3 11_466 . 72.3(9) ?
    O2 Cl1 O3 20_575 . 107.7(9) ?
    O2 Cl1 O3 8_656 . 72.3(9) ?
    O2 Cl1 O3 13_676 . 107.7(9) ?
    O2 Cl1 O3 . . 72.3(9) ?
    O2 Cl1 O3 23_765 13_676 72.3(9) ?
    O2 Cl1 O3 11_466 13_676 107.7(9) ?
    O2 Cl1 O3 20_575 13_676 72.3(9) ?
    O2 Cl1 O3 8_656 13_676 107.7(9) ?
    O2 Cl1 O3 13_676 13_676 72.3(9) ?
    O2 Cl1 O3 . 13_676 107.7(9) ?
    O3 Cl1 O3 . 13_676 180.0(4) ?
    C2 S1 C3 . . 101.5(10) ?
    C3 S1 C2X . . 102.4(11) ?
    C2 S1 Ag1 . 20_575 108.3(9) ?
    C3 S1 Ag1 . 20_575 112.4(6) ?
    C2X S1 Ag1 . 20_575 113.5(14) ?
    C2 S1 Ag1 . . 105.5(8) ?
    C3 S1 Ag1 . . 107.2(7) ?
    C2X S1 Ag1 . . 99.1(11) ?
    Ag1 S1 Ag1 20_575 . 120.17(18) ?
    C7 S2 C6 . . 99.9(12) ?
    C7 S2 Ag1 . . 100.8(8) ?
    C6 S2 Ag1 . . 105.9(8) ?
    C4 O1 C5 . . 111.(2) ?
    Cl1 O2 O2 . 20_575 55.6(4) ?
    Cl1 O2 O2 . 23_765 55.6(4) ?
    O2 O2 O2 20_575 23_765 93.8(19) ?
    Cl1 O3 O2 . 8_656 53.5(6) ?
    Cl1 O3 O2 . 11_466 53.5(6) ?
    O2 O3 O2 8_656 11_466 88.3(8) ?
    C4 C3 S1 . . 110.3(16) ?
    O1 C4 C3 . . 116.(2) ?
    O1 C5 C6 . . 113.(2) ?
    C5 C6 S2 . . 107.(2) ?
    C8X C7 S2 . . 124.(2) ?
    C8 C7 S2 . . 115.(2) ?
    C8 N1 C1 . . 108.(2) ?
    C8 N1 C9 . . 122.(2) ?
    C1 N1 C9 . . 108.(2) ?
    C8 N1 Ag1 . . 117.3(19) ?
    C1 N1 Ag1 . . 114.(2) ?
    C9 N1 Ag1 . . 86.3(13) ?
    N1 C1 C2 . . 115.(2) ?
    C1 C2 S1 . . 121.(2) ?
    N1 C8 C7 . . 103.(2) ?
    C10 C9 C14 . . 120.0 ?
    C10 C9 N1 . . 121.3(18) ?
    C14 C9 N1 . . 118.7(18) ?
    C9 C10 C11 . . 120.0 ?
    C12 C11 C10 . . 120.0 ?
    C11 C12 C13 . . 120.0 ?
    C11 C12 C15 . . 119.96(6) ?
    C13 C12 C15 . . 119.96(6) ?
    C14 C13 C12 . . 120.0 ?
    C13 C14 C9 . . 120.0 ?
    C16 C15 C12 . . 111.4(14) ?
    C17 C16 C29 . . 120.04(15) ?
    C17 C16 C15 . . 119.88(12) ?
    C29 C16 C15 . . 119.88(12) ?
    C16 C17 C18 . . 120.03(9) ?
    C16 C17 C22 . . 119.97(9) ?
    C18 C17 C22 . . 120.0 ?
    C17 C18 C19 . . 120.0 ?
    C20 C19 C18 . . 120.0 ?
    C19 C20 C21 . . 120.0 ?
    C22 C21 C20 . . 120.0 ?
    C23 C22 C21 . . 120.02(9) ?
    C23 C22 C17 . . 119.98(9) ?
    C21 C22 C17 . . 120.0 ?
    C24 C23 C22 . . 120.03(15) ?
    C23 C24 C25 . . 120.02(9) ?
    C23 C24 C29 . . 119.98(9) ?
    C25 C24 C29 . . 120.0 ?
    C24 C25 C26 . . 120.0 ?
    C25 C26 C27 . . 120.0 ?
    C26 C27 C28 . . 120.0 ?
    C29 C28 C27 . . 120.0 ?
    C16 C29 C28 . . 120.03(9) ?
    C16 C29 C24 . . 119.97(9) ?
    C28 C29 C24 . . 120.0 ?
    C8X N1X C9X . . 111.(3) ?
    C8X N1X C1X . . 127.(3) ?
    C9X N1X C1X . . 112.(2) ?
    C8X N1X Ag1 . . 101.(2) ?
    C9X N1X Ag1 . . 94.0(15) ?
    C1X N1X Ag1 . . 106.(2) ?
    N1X C1X C2X . . 112.(2) ?
    C1X C2X S1 . . 103.(3) ?
    N1X C8X C7 . . 130.(3) ?
    C10X C9X C14X . . 120.0 ?
    C10X C9X N1X . . 121.5(18) ?
    C14X C9X N1X . . 118.5(18) ?
    C11X C10X C9X . . 120.0 ?
    C10X C11X C12X . . 120.0 ?
    C11X C12X C13X . . 120.0 ?
    C11X C12X C15X . . 119.86(9) ?
    C13X C12X C15X . . 119.86(9) ?
    C14X C13X C12X . . 120.0 ?
    C13X C14X C9X . . 120.0 ?
    C12X C15X C16X . . 114.3(15) ?
    C17X C16X C29X . . 120.00(15) ?
    C17X C16X C15X . . 120.00(9) ?
    C29X C16X C15X . . 120.00(9) ?
    C16X C17X C18X . . 120.00(9) ?
    C16X C17X C22X . . 119.99(9) ?
    C18X C17X C22X . . 120.0 ?
    C17X C18X C19X . . 120.0 ?
    C20X C19X C18X . . 120.0 ?
    C19X C20X C21X . . 120.0 ?
    C20X C21X C22X . . 120.0 ?
    C23X C22X C21X . . 120.01(9) ?
    C23X C22X C17X . . 119.97(11) ?
    C21X C22X C17X . . 120.0 ?
    C22X C23X C24X . . 120.00(15) ?
    C23X C24X C25X . . 120.01(10) ?
    C23X C24X C29X . . 119.99(9) ?
    C25X C24X C29X . . 120.0 ?
    C24X C25X C26X . . 120.0 ?
    C27X C26X C25X . . 120.0 ?
    C28X C27X C26X . . 120.0 ?
    C29X C28X C27X . . 120.0 ?
    C28X C29X C16X . . 120.00(9) ?
    C28X C29X C24X . . 120.0 ?
    C16X C29X C24X . . 120.00(9) ?
    O5 Cl2 O6 8_656 . 109.5(2) ?
    O5 Cl2 O5 8_656 11_466 109.5(2) ?
    O6 Cl2 O5 . 11_466 109.5(2) ?
    O5 Cl2 O5 8_656 . 109.5(2) ?
    O6 Cl2 O5 . . 109.5(2) ?
    O5 Cl2 O5 11_466 . 109.5(2) ?
    O7 Cl3 O10 . . 109.8(6) ?
    O7 Cl3 O9 . . 109.5(6) ?
    O10 Cl3 O9 . . 109.5(6) ?
    O7 Cl3 O8 . . 109.5(6) ?
    O10 Cl3 O8 . . 109.5(6) ?
    O9 Cl3 O8 . . 109.2(6) ?



_vrf_PLAT084_1 
;
PROBLEM: "High wR2 Value (i.e. > 0.25)... 0.49 Report."
RESPONSE: "The R values for this structure are higher than expected
 due to single crystal quality and the large amounts of disordered
 whole backbone and perchlorate anions in the lattice. Attempts were
 made to best resolve all solvent positions accurately without 
squeezing the data. It is likely that disorder of the molecules 
contributes to the high R values reported for this structure. Despite
 these problems, we are confident that the connectivity of the atoms
 in the complex has been confirmed beyond any doubt."
;

_vrf_PLAT430_1 
;
PROBLEM: "Short Inter D...A Contact  O7...O10     1.87 Ang."
RESPONSE: "The disordered perchlorate anions are overlapped."
;



 
data_2
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C21 H24 Ag N2 O S3, (F6 P), (C H2 Cl2)'
_chemical_formula_sum 
 'C22 H26 Ag Cl2 F6 N2 O P S3' 
_chemical_formula_weight          754.37 
  
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' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            5 
_space_group_name_H-M_alt         'C 2' 
_space_group_name_Hall            'C 2y' 
  
_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' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
  
_cell_length_a                    27.888(3) 
_cell_length_b                    14.9539(16) 
_cell_length_c                    7.2021(8) 
_cell_angle_alpha                 90 
_cell_angle_beta                  95.118(2) 
_cell_angle_gamma                 90 
_cell_volume                      2991.5(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4161 
_cell_measurement_theta_min       2.59 
_cell_measurement_theta_max       28.38 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.675 
_exptl_crystal_F_000              1512 
_exptl_transmission_factor_min    0.5893 
_exptl_transmission_factor_max    0.7457 
_exptl_crystal_size_max           0.300 
_exptl_crystal_size_mid           0.190 
_exptl_crystal_size_min           0.100 
_exptl_absorpt_coefficient_mu     1.173 
_shelx_estimated_absorpt_T_min    0.720 
_shelx_estimated_absorpt_T_max    0.892 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             8301 
_diffrn_reflns_av_unetI/netI      0.0501 
_diffrn_reflns_av_R_equivalents   0.0297 
_diffrn_reflns_limit_h_min        -34 
_diffrn_reflns_limit_h_max        34 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          1.466 
_diffrn_reflns_theta_max          25.996 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.994 
_diffrn_measured_fraction_theta_full  0.993 
_diffrn_reflns_Laue_measured_fraction_max    0.994 
_diffrn_reflns_Laue_measured_fraction_full   0.993 
_diffrn_reflns_point_group_measured_fraction_max   0.848 
_diffrn_reflns_point_group_measured_fraction_full  0.853 
_reflns_number_total              5006 
_reflns_number_gt                 4688 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.641 
_reflns_Friedel_fraction_max      0.690 
_reflns_Friedel_fraction_full     0.700 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0850P)²+1.8879P] 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 
; 
 Flack x determined using 1697 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.025(19) 
_chemical_absolute_configuration  syn 
_refine_ls_number_reflns          5006 
_refine_ls_number_parameters      343 
_refine_ls_number_restraints      11 
_refine_ls_R_factor_all           0.0471 
_refine_ls_R_factor_gt            0.0440 
_refine_ls_wR_factor_ref          0.1246 
_refine_ls_wR_factor_gt           0.1225 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.064 
_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 
Ag1 Ag 0.36057(2) 0.54331(4) 1.10148(7) 0.01804(17) Uani 1 1 d . . . . . 
N1 N 0.3877(2) 0.4968(5) 0.7652(10) 0.0190(14) Uani 1 1 d . . . . . 
N2 N 0.6067(2) 0.6624(5) 0.7387(9) 0.0188(14) Uani 1 1 d . . . . . 
O1 O 0.2749(2) 0.4523(4) 1.1885(8) 0.0258(13) Uani 1 1 d . . . . . 
S1 S 0.29034(7) 0.59776(15) 0.8752(3) 0.0264(5) Uani 1 1 d . . . . . 
S2 S 0.38140(7) 0.38196(13) 1.1555(3) 0.0209(4) Uani 1 1 d . . . . . 
S3 S 0.55590(7) 0.80316(14) 0.6432(3) 0.0253(5) Uani 1 1 d . . . . . 
C1 C 0.3497(3) 0.5312(8) 0.6248(11) 0.029(2) Uani 1 1 d . . . . . 
H1A H 0.3518 0.4985 0.5063 0.035 Uiso 1 1 calc R U . . . 
H1B H 0.3562 0.5951 0.6012 0.035 Uiso 1 1 calc R U . . . 
C2 C 0.2986(3) 0.5222(7) 0.6827(13) 0.031(2) Uani 1 1 d . . . . . 
H2A H 0.2929 0.4598 0.7213 0.037 Uiso 1 1 calc R U . . . 
H2B H 0.2751 0.5366 0.5757 0.037 Uiso 1 1 calc R U . . . 
C3 C 0.2351(3) 0.5490(12) 0.9601(13) 0.042(2) Uani 1 1 d . . . . . 
H3A H 0.2240 0.5894 1.0565 0.050 Uiso 1 1 calc R U . . . 
H3B H 0.2097 0.5482 0.8549 0.050 Uiso 1 1 calc R U . . . 
C4 C 0.2392(3) 0.4594(7) 1.0378(14) 0.032(2) Uani 1 1 d . . . . . 
H4A H 0.2078 0.4417 1.0804 0.039 Uiso 1 1 calc R U . . . 
H4B H 0.2468 0.4172 0.9387 0.039 Uiso 1 1 calc R U . . . 
C5 C 0.2880(4) 0.3620(6) 1.2357(14) 0.031(2) Uani 1 1 d . . . . . 
H5A H 0.2587 0.3243 1.2249 0.037 Uiso 1 1 calc R U . . . 
H5B H 0.3019 0.3598 1.3670 0.037 Uiso 1 1 calc R U . . . 
C6 C 0.3236(3) 0.3246(6) 1.1136(13) 0.0280(19) Uani 1 1 d . . . . . 
H6A H 0.3112 0.3317 0.9813 0.034 Uiso 1 1 calc R U . . . 
H6B H 0.3280 0.2599 1.1392 0.034 Uiso 1 1 calc R U . . . 
C7 C 0.4124(3) 0.3579(6) 0.9477(13) 0.0270(19) Uani 1 1 d . . . . . 
H7A H 0.4458 0.3805 0.9686 0.032 Uiso 1 1 calc R U . . . 
H7B H 0.4142 0.2922 0.9329 0.032 Uiso 1 1 calc R U . . . 
C8 C 0.3894(3) 0.3977(6) 0.7655(13) 0.0248(18) Uani 1 1 d . . . . . 
H8A H 0.4078 0.3775 0.6618 0.030 Uiso 1 1 calc R U . . . 
H8B H 0.3562 0.3743 0.7421 0.030 Uiso 1 1 calc R U . . . 
C9 C 0.4323(2) 0.5422(7) 0.7611(9) 0.0175(13) Uani 1 1 d . . . . . 
C10 C 0.4330(3) 0.6364(6) 0.7813(12) 0.0205(16) Uani 1 1 d . . . . . 
H10A H 0.4041 0.6672 0.8007 0.025 Uiso 1 1 calc R U . . . 
C11 C 0.4754(3) 0.6841(6) 0.7729(12) 0.0217(17) Uani 1 1 d . . . . . 
H11A H 0.4748 0.7473 0.7843 0.026 Uiso 1 1 calc R U . . . 
C12 C 0.5186(3) 0.6417(5) 0.7485(10) 0.0160(15) Uani 1 1 d . . . . . 
C13 C 0.5186(2) 0.5467(7) 0.7304(9) 0.0182(13) Uani 1 1 d . . . . . 
H13A H 0.5478 0.5164 0.7135 0.022 Uiso 1 1 calc R U . . . 
C14 C 0.4765(3) 0.4982(5) 0.7373(11) 0.0181(16) Uani 1 1 d . . . . . 
H14A H 0.4772 0.4349 0.7260 0.022 Uiso 1 1 calc R U . . . 
C15 C 0.5624(3) 0.6937(5) 0.7211(10) 0.0160(15) Uani 1 1 d . . . . . 
C16 C 0.6175(3) 0.8095(6) 0.6280(12) 0.0228(17) Uani 1 1 d . . . . . 
C17 C 0.6437(3) 0.8812(6) 0.5699(14) 0.0266(19) Uani 1 1 d . . . . . 
H17A H 0.6289 0.9370 0.5381 0.032 Uiso 1 1 calc R U . . . 
C18 C 0.6928(3) 0.8679(6) 0.5601(13) 0.0280(19) Uani 1 1 d . . . . . 
H18A H 0.7117 0.9149 0.5162 0.034 Uiso 1 1 calc R U . . . 
C19 C 0.7146(3) 0.7879(6) 0.6126(13) 0.0275(19) Uani 1 1 d . . . . . 
H19A H 0.7483 0.7816 0.6063 0.033 Uiso 1 1 calc R U . . . 
C20 C 0.6884(3) 0.7155(6) 0.6749(11) 0.0205(17) Uani 1 1 d . . . . . 
H20A H 0.7038 0.6607 0.7107 0.025 Uiso 1 1 calc R U . . . 
C21 C 0.6388(3) 0.7270(5) 0.6823(11) 0.0180(16) Uani 1 1 d . . . . . 
P1 P 0.65242(9) 1.14750(16) 0.4094(3) 0.0289(5) Uani 1 1 d . . . . . 
F1 F 0.6663(3) 1.0542(6) 0.3247(11) 0.076(2) Uani 1 1 d . . . . . 
F2 F 0.6404(4) 1.2407(5) 0.5008(11) 0.084(3) Uani 1 1 d . . . . . 
F3 F 0.6770(3) 1.1998(5) 0.2489(10) 0.0563(18) Uani 1 1 d . . . . . 
F4 F 0.7018(3) 1.1478(8) 0.5383(16) 0.104(4) Uani 1 1 d . . . . . 
F5 F 0.6285(3) 1.0973(5) 0.5728(11) 0.067(2) Uani 1 1 d . . . . . 
F6 F 0.6033(3) 1.1495(6) 0.2851(14) 0.075(2) Uani 1 1 d . U . . . 
Cl1 Cl 0.3851(2) 0.8544(4) 0.9066(7) 0.0997(16) Uani 1 1 d D . . . . 
Cl2 Cl 0.46416(19) 0.9528(4) 0.7650(9) 0.1054(17) Uani 1 1 d D . . . . 
C22 C 0.4215(6) 0.9535(9) 0.938(2) 0.106(7) Uani 1 1 d D . . . . 
H22A H 0.4010 1.0074 0.9229 0.127 Uiso 1 1 calc R U . . . 
H22B H 0.4386 0.9541 1.0641 0.127 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ag1 N2 2.268(7) 2_657 ? 
Ag1 S2 2.504(2) . ? 
Ag1 S1 2.566(2) . ? 
N1 C9 1.418(10) . ? 
N1 C8 1.482(11) . ? 
N1 C1 1.490(11) . ? 
N2 C15 1.317(10) . ? 
N2 C21 1.402(11) . ? 
N2 Ag1 2.268(7) 2_657 ? 
O1 C4 1.410(12) . ? 
O1 C5 1.433(12) . ? 
S1 C2 1.819(10) . ? 
S1 C3 1.857(10) . ? 
S2 C6 1.828(9) . ? 
S2 C7 1.830(9) . ? 
S3 C15 1.734(8) . ? 
S3 C16 1.735(8) . ? 
C1 C2 1.525(11) . ? 
C1 H1A 0.9900 . ? 
C1 H1B 0.9900 . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.452(19) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 C6 1.491(13) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.528(13) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.416(14) . ? 
C9 C14 1.421(11) . ? 
C10 C11 1.387(11) . ? 
C10 H10A 0.9500 . ? 
C11 C12 1.387(12) . ? 
C11 H11A 0.9500 . ? 
C12 C13 1.426(14) . ? 
C12 C15 1.474(11) . ? 
C13 C14 1.385(12) . ? 
C13 H13A 0.9500 . ? 
C14 H14A 0.9500 . ? 
C16 C17 1.383(12) . ? 
C16 C21 1.409(11) . ? 
C17 C18 1.391(13) . ? 
C17 H17A 0.9500 . ? 
C18 C19 1.379(13) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.401(12) . ? 
C19 H19A 0.9500 . ? 
C20 C21 1.399(11) . ? 
C20 H20A 0.9500 . ? 
P1 F6 1.568(7) . ? 
P1 F1 1.584(8) . ? 
P1 F2 1.590(8) . ? 
P1 F4 1.590(8) . ? 
P1 F5 1.591(7) . ? 
P1 F3 1.600(7) . ? 
Cl1 C22 1.799(5) . ? 
Cl2 C22 1.795(5) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N2 Ag1 S2 126.91(17) 2_657 . ? 
N2 Ag1 S1 108.85(17) 2_657 . ? 
S2 Ag1 S1 123.90(7) . . ? 
C9 N1 C8 116.8(7) . . ? 
C9 N1 C1 113.1(6) . . ? 
C8 N1 C1 111.5(7) . . ? 
C15 N2 C21 110.2(7) . . ? 
C15 N2 Ag1 131.3(6) . 2_657 ? 
C21 N2 Ag1 116.7(5) . 2_657 ? 
C4 O1 C5 113.7(7) . . ? 
C2 S1 C3 99.9(5) . . ? 
C2 S1 Ag1 98.3(3) . . ? 
C3 S1 Ag1 106.0(3) . . ? 
C6 S2 C7 104.3(4) . . ? 
C6 S2 Ag1 103.7(3) . . ? 
C7 S2 Ag1 100.5(3) . . ? 
C15 S3 C16 89.8(4) . . ? 
N1 C1 C2 114.1(7) . . ? 
N1 C1 H1A 108.7 . . ? 
C2 C1 H1A 108.7 . . ? 
N1 C1 H1B 108.7 . . ? 
C2 C1 H1B 108.7 . . ? 
H1A C1 H1B 107.6 . . ? 
C1 C2 S1 109.8(6) . . ? 
C1 C2 H2A 109.7 . . ? 
S1 C2 H2A 109.7 . . ? 
C1 C2 H2B 109.7 . . ? 
S1 C2 H2B 109.7 . . ? 
H2A C2 H2B 108.2 . . ? 
C4 C3 S1 116.8(7) . . ? 
C4 C3 H3A 108.1 . . ? 
S1 C3 H3A 108.1 . . ? 
C4 C3 H3B 108.1 . . ? 
S1 C3 H3B 108.1 . . ? 
H3A C3 H3B 107.3 . . ? 
O1 C4 C3 113.1(8) . . ? 
O1 C4 H4A 109.0 . . ? 
C3 C4 H4A 109.0 . . ? 
O1 C4 H4B 109.0 . . ? 
C3 C4 H4B 109.0 . . ? 
H4A C4 H4B 107.8 . . ? 
O1 C5 C6 112.5(7) . . ? 
O1 C5 H5A 109.1 . . ? 
C6 C5 H5A 109.1 . . ? 
O1 C5 H5B 109.1 . . ? 
C6 C5 H5B 109.1 . . ? 
H5A C5 H5B 107.8 . . ? 
C5 C6 S2 110.5(7) . . ? 
C5 C6 H6A 109.6 . . ? 
S2 C6 H6A 109.6 . . ? 
C5 C6 H6B 109.6 . . ? 
S2 C6 H6B 109.6 . . ? 
H6A C6 H6B 108.1 . . ? 
C8 C7 S2 115.7(6) . . ? 
C8 C7 H7A 108.4 . . ? 
S2 C7 H7A 108.4 . . ? 
C8 C7 H7B 108.4 . . ? 
S2 C7 H7B 108.4 . . ? 
H7A C7 H7B 107.4 . . ? 
N1 C8 C7 113.6(7) . . ? 
N1 C8 H8A 108.8 . . ? 
C7 C8 H8A 108.8 . . ? 
N1 C8 H8B 108.8 . . ? 
C7 C8 H8B 108.8 . . ? 
H8A C8 H8B 107.7 . . ? 
C10 C9 N1 118.6(7) . . ? 
C10 C9 C14 117.9(7) . . ? 
N1 C9 C14 123.5(9) . . ? 
C11 C10 C9 120.8(7) . . ? 
C11 C10 H10A 119.6 . . ? 
C9 C10 H10A 119.6 . . ? 
C10 C11 C12 121.7(8) . . ? 
C10 C11 H11A 119.2 . . ? 
C12 C11 H11A 119.2 . . ? 
C11 C12 C13 118.2(7) . . ? 
C11 C12 C15 121.0(7) . . ? 
C13 C12 C15 120.5(7) . . ? 
C14 C13 C12 120.9(7) . . ? 
C14 C13 H13A 119.5 . . ? 
C12 C13 H13A 119.5 . . ? 
C13 C14 C9 120.6(8) . . ? 
C13 C14 H14A 119.7 . . ? 
C9 C14 H14A 119.7 . . ? 
N2 C15 C12 125.4(7) . . ? 
N2 C15 S3 115.9(6) . . ? 
C12 C15 S3 118.5(6) . . ? 
C17 C16 C21 122.8(8) . . ? 
C17 C16 S3 127.9(7) . . ? 
C21 C16 S3 109.3(6) . . ? 
C16 C17 C18 116.9(8) . . ? 
C16 C17 H17A 121.5 . . ? 
C18 C17 H17A 121.5 . . ? 
C19 C18 C17 121.4(8) . . ? 
C19 C18 H18A 119.3 . . ? 
C17 C18 H18A 119.3 . . ? 
C18 C19 C20 121.9(8) . . ? 
C18 C19 H19A 119.1 . . ? 
C20 C19 H19A 119.1 . . ? 
C21 C20 C19 117.6(8) . . ? 
C21 C20 H20A 121.2 . . ? 
C19 C20 H20A 121.2 . . ? 
C20 C21 N2 125.9(7) . . ? 
C20 C21 C16 119.3(7) . . ? 
N2 C21 C16 114.7(7) . . ? 
F6 P1 F1 91.6(5) . . ? 
F6 P1 F2 90.8(5) . . ? 
F1 P1 F2 177.6(5) . . ? 
F6 P1 F4 178.5(7) . . ? 
F1 P1 F4 90.0(6) . . ? 
F2 P1 F4 87.7(7) . . ? 
F6 P1 F5 91.6(5) . . ? 
F1 P1 F5 90.1(4) . . ? 
F2 P1 F5 89.4(5) . . ? 
F4 P1 F5 88.2(5) . . ? 
F6 P1 F3 89.2(5) . . ? 
F1 P1 F3 91.0(4) . . ? 
F2 P1 F3 89.5(5) . . ? 
F4 P1 F3 90.9(5) . . ? 
F5 P1 F3 178.6(5) . . ? 
Cl2 C22 Cl1 108.2(5) . . ? 
Cl2 C22 H22A 110.1 . . ? 
Cl1 C22 H22A 110.1 . . ? 
Cl2 C22 H22B 110.1 . . ? 
Cl1 C22 H22B 110.1 . . ? 
H22A C22 H22B 108.4 . . ? 
  
_refine_diff_density_max    0.870 
_refine_diff_density_min   -1.089 
_refine_diff_density_rms    0.132 
  
  
  
_vrf_PLAT601_2 
;
PROBLEM: "Structure Contains Solvent Accessible VOIDS of. 148 Ang3."
RESPONSE: "No lattice solvent molecules could be located and refined.
The highest peak in the final difference map is just 0.87 e/A3. 
 Hence we used the SQUEEZE program to squeeze out electron density 
arising from lattice solvents."
;



 
data_3 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C24 H30 Hg N2 O2 S3, 2(Cl O4)' 
_chemical_formula_sum 
 'C24 H30 Cl2 Hg N2 O10 S3' 
_chemical_formula_weight          874.17 
  
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' 
 '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' 
  
_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                    12.902(3) 
_cell_length_b                    21.339(4) 
_cell_length_c                    11.771(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  116.33(3) 
_cell_angle_gamma                 90 
_cell_volume                      2904.4(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9895 
_cell_measurement_theta_min       2.52 
_cell_measurement_theta_max       26.99 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.999 
_exptl_crystal_F_000              1720 
_exptl_transmission_factor_min    0.3851
_exptl_transmission_factor_max    0.7457 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.12 
_exptl_absorpt_coefficient_mu     5.758 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker P4' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             8894 
_diffrn_reflns_av_unetI/netI      0.0486 
_diffrn_reflns_av_R_equivalents   0.0441 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.003 
_diffrn_reflns_theta_max          24.996 
_diffrn_reflns_theta_full         24.996 
_diffrn_measured_fraction_theta_max   0.940 
_diffrn_measured_fraction_theta_full  0.940 
_diffrn_reflns_Laue_measured_fraction_max    0.940 
_diffrn_reflns_Laue_measured_fraction_full   0.940 
_diffrn_reflns_point_group_measured_fraction_max   0.940 
_diffrn_reflns_point_group_measured_fraction_full  0.940 
_reflns_number_total              4796 
_reflns_number_gt                 4226 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker XSCANS' 
_computing_cell_refinement        'Bruker XSCANS' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0996P)²+0.8976P] 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          4796 
_refine_ls_number_parameters      379 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0524 
_refine_ls_R_factor_gt            0.0460 
_refine_ls_wR_factor_ref          0.1309 
_refine_ls_wR_factor_gt           0.1270 
_refine_ls_goodness_of_fit_ref    1.045 
_refine_ls_restrained_S_all       1.045 
_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 0.76156(2) 0.13126(2) 0.82809(2) 0.02429(14) Uani 1 1 d . . . . . 
Cl1 Cl 0.62652(13) 0.67102(7) 0.38959(13) 0.0211(3) Uani 1 1 d . . . . . 
Cl2 Cl 0.72371(13) 0.53381(8) 0.84310(14) 0.0260(4) Uani 1 1 d . . . . . 
O1 O 0.5920(4) 0.0621(2) 0.6128(4) 0.0219(9) Uani 1 1 d . . . . . 
O2 O 0.8648(4) 0.1008(2) 0.6975(4) 0.0298(11) Uani 1 1 d . . . . . 
O3 O 0.5779(5) 0.6919(3) 0.2604(4) 0.0422(13) Uani 1 1 d . . . . . 
O4 O 0.6317(4) 0.7221(2) 0.4711(4) 0.0300(11) Uani 1 1 d . . . . . 
O5 O 0.7413(4) 0.6469(3) 0.4242(5) 0.0377(12) Uani 1 1 d . . . . . 
O6 O 0.5567(5) 0.6216(2) 0.4030(5) 0.0396(13) Uani 1 1 d . . . . . 
O7 O 0.7139(5) 0.5727(4) 0.7404(6) 0.0636(19) Uani 1 1 d . . . . . 
O8 O 0.7464(5) 0.5718(3) 0.9490(5) 0.0465(14) Uani 1 1 d . . . . . 
O9 O 0.8188(4) 0.4900(3) 0.8741(6) 0.0495(15) Uani 1 1 d . . . . . 
O10 O 0.6190(4) 0.5000(3) 0.8092(5) 0.0468(14) Uani 1 1 d . . . . . 
S1 S 0.59003(12) 0.19610(8) 0.68944(13) 0.0187(3) Uani 1 1 d . . . . . 
S2 S 0.77648(13) 0.01646(7) 0.88588(14) 0.0212(3) Uani 1 1 d . . . . . 
S3 S 1.03718(14) 0.20609(8) 1.54109(14) 0.0255(4) Uani 1 1 d . . . . . 
N1 N 0.6347(5) 0.1281(2) 0.9568(5) 0.0197(12) Uani 1 1 d . . . . . 
N2 N 0.9185(4) 0.3063(2) 1.4501(4) 0.0180(11) Uani 1 1 d . . . . . 
C1 C 0.5939(5) 0.1050(3) 0.5189(5) 0.0218(13) Uani 1 1 d . . . . . 
H1A H 0.5523 0.0873 0.4348 0.026 Uiso 1 1 calc R U . . . 
H1B H 0.6730 0.1131 0.5341 0.026 Uiso 1 1 calc R U . . . 
C2 C 0.5371(6) 0.1649(3) 0.5294(5) 0.0235(14) Uani 1 1 d . . . . . 
H2B H 0.4546 0.1576 0.4961 0.028 Uiso 1 1 calc R U . . . 
H2C H 0.5483 0.1963 0.4763 0.028 Uiso 1 1 calc R U . . . 
C3 C 0.4879(5) 0.1587(3) 0.7349(5) 0.0203(13) Uani 1 1 d . . . . . 
H3B H 0.4124 0.1780 0.6891 0.024 Uiso 1 1 calc R U . . . 
H3C H 0.4810 0.1148 0.7118 0.024 Uiso 1 1 calc R U . . . 
C4 C 0.5266(5) 0.1647(3) 0.8776(5) 0.0201(13) Uani 1 1 d . . . . . 
H4B H 0.5402 0.2086 0.9011 0.024 Uiso 1 1 calc R U . . . 
H4C H 0.4647 0.1503 0.8964 0.024 Uiso 1 1 calc R U . . . 
C5 C 0.7036(5) 0.1579(3) 1.0746(5) 0.0196(13) Uani 1 1 d . . . . . 
C6 C 0.7481(5) 0.2170(3) 1.0740(6) 0.0181(12) Uani 1 1 d . . . . . 
H6B H 0.7284 0.2369 0.9968 0.022 Uiso 1 1 calc R U . . . 
C7 C 0.8215(5) 0.2473(3) 1.1857(5) 0.0173(12) Uani 1 1 d . . . . . 
H7B H 0.8495 0.2872 1.1832 0.021 Uiso 1 1 calc R U . . . 
C8 C 0.8527(5) 0.2169(3) 1.3028(5) 0.0204(13) Uani 1 1 d . . . . . 
C9 C 0.9291(5) 0.2479(3) 1.4227(6) 0.0210(13) Uani 1 1 d . . . . . 
C10 C 0.9983(5) 0.3209(3) 1.5735(5) 0.0200(13) Uani 1 1 d . . . . . 
C11 C 1.0098(6) 0.3784(3) 1.6358(6) 0.0249(15) Uani 1 1 d . . . . . 
H11A H 0.9634 0.4123 1.5937 0.030 Uiso 1 1 calc R U . . . 
C12 C 1.0909(6) 0.3838(4) 1.7602(6) 0.0271(15) Uani 1 1 d . . . . . 
H12A H 1.0984 0.4214 1.8030 0.032 Uiso 1 1 calc R U . . . 
C13 C 1.1622(5) 0.3332(3) 1.8228(6) 0.0274(16) Uani 1 1 d . . . . . 
H13A H 1.2165 0.3378 1.9068 0.033 Uiso 1 1 calc R U . . . 
C14 C 1.1543(6) 0.2773(3) 1.7639(6) 0.0265(15) Uani 1 1 d . . . . . 
H14A H 1.2029 0.2442 1.8061 0.032 Uiso 1 1 calc R U . . . 
C15 C 1.0719(5) 0.2714(3) 1.6397(6) 0.0260(15) Uani 1 1 d . . . . . 
C16 C 0.8085(5) 0.1573(3) 1.3021(6) 0.0239(14) Uani 1 1 d . . . . . 
H16A H 0.8300 0.1365 1.3788 0.029 Uiso 1 1 calc R U . . . 
C17 C 0.7343(6) 0.1280(3) 1.1917(6) 0.0259(16) Uani 1 1 d . . . . . 
H17A H 0.7045 0.0886 1.1945 0.031 Uiso 1 1 calc R U . . . 
C18 C 0.6071(5) 0.0611(3) 0.9595(5) 0.0199(13) Uani 1 1 d . . . . . 
H18A H 0.5478 0.0491 0.8766 0.024 Uiso 1 1 calc R U . . . 
H18B H 0.5758 0.0552 1.0200 0.024 Uiso 1 1 calc R U . . . 
C19 C 0.7117(6) 0.0180(3) 0.9952(6) 0.0233(14) Uani 1 1 d . . . . . 
H19A H 0.6884 -0.0244 1.0033 0.028 Uiso 1 1 calc R U . . . 
H19B H 0.7707 0.0306 1.0779 0.028 Uiso 1 1 calc R U . . . 
C20 C 0.6685(6) -0.0244(3) 0.7471(5) 0.0224(13) Uani 1 1 d . . . . . 
H20A H 0.6921 -0.0677 0.7489 0.027 Uiso 1 1 calc R U . . . 
H20B H 0.5951 -0.0243 0.7513 0.027 Uiso 1 1 calc R U . . . 
C21 C 0.6525(6) 0.0053(3) 0.6234(6) 0.0262(14) Uani 1 1 d . . . . . 
H21A H 0.7269 0.0135 0.6245 0.031 Uiso 1 1 calc R U . . . 
H21B H 0.6084 -0.0222 0.5527 0.031 Uiso 1 1 calc R U . . . 
C22 C 0.9636(6) 0.0837(3) 0.7189(6) 0.0281(15) Uani 1 1 d . . . . . 
C23 C 1.0672(7) 0.1046(4) 0.8323(7) 0.0413(19) Uani 1 1 d . . . . . 
H23A H 1.1350 0.0864 0.8318 0.062 Uiso 1 1 calc R U . . . 
H23B H 1.0726 0.1495 0.8316 0.062 Uiso 1 1 calc R U . . . 
H23C H 1.0612 0.0916 0.9073 0.062 Uiso 1 1 calc R U . . . 
C24 C 0.9783(6) 0.0446(3) 0.6383(6) 0.0238(14) Uani 1 1 d . . . . . 
H24A H 1.0592 0.0359 0.6681 0.036 Uiso 1 1 calc R U . . . 
H24B H 0.9377 0.0061 0.6331 0.036 Uiso 1 1 calc R U . . . 
H24C H 0.9485 0.0635 0.5559 0.036 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Hg1 N2 2.315(5) 4_565 ? 
Hg1 S1 2.5042(17) . ? 
Hg1 O2 2.525(4) . ? 
Hg1 S2 2.5267(17) . ? 
Hg1 N1 2.679(6) . ? 
Cl1 O4 1.434(5) . ? 
Cl1 O3 1.435(5) . ? 
Cl1 O6 1.441(5) . ? 
Cl1 O5 1.445(5) . ? 
Cl2 O8 1.405(5) . ? 
Cl2 O10 1.423(5) . ? 
Cl2 O7 1.424(6) . ? 
Cl2 O9 1.454(5) . ? 
O1 C21 1.418(8) . ? 
O1 C1 1.444(7) . ? 
O2 C22 1.239(8) . ? 
S1 C3 1.812(6) . ? 
S1 C2 1.822(6) . ? 
S2 C19 1.819(6) . ? 
S2 C20 1.831(6) . ? 
S3 C9 1.720(6) . ? 
S3 C15 1.740(7) . ? 
N1 C5 1.422(8) . ? 
N1 C18 1.477(8) . ? 
N1 C4 1.508(8) . ? 
N2 C9 1.309(8) . ? 
N2 C10 1.394(7) . ? 
N2 Hg1 2.315(5) 4_566 ? 
C1 C2 1.505(10) . ? 
C3 C4 1.531(8) . ? 
C5 C6 1.387(9) . ? 
C5 C17 1.408(9) . ? 
C6 C7 1.394(8) . ? 
C7 C8 1.411(8) . ? 
C8 C16 1.393(9) . ? 
C8 C9 1.472(8) . ? 
C10 C11 1.403(9) . ? 
C10 C15 1.403(9) . ? 
C11 C12 1.376(10) . ? 
C12 C13 1.398(10) . ? 
C13 C14 1.359(10) . ? 
C14 C15 1.380(9) . ? 
C16 C17 1.375(9) . ? 
C18 C19 1.530(9) . ? 
C20 C21 1.516(8) . ? 
C22 C24 1.340(9) . ? 
C22 C23 1.479(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 
N2 Hg1 S1 111.28(14) 4_565 . ? 
N2 Hg1 O2 88.48(16) 4_565 . ? 
S1 Hg1 O2 107.33(12) . . ? 
N2 Hg1 S2 116.75(13) 4_565 . ? 
S1 Hg1 S2 130.61(5) . . ? 
O2 Hg1 S2 85.21(12) . . ? 
N2 Hg1 N1 104.44(16) 4_565 . ? 
S1 Hg1 N1 78.33(12) . . ? 
O2 Hg1 N1 163.18(15) . . ? 
S2 Hg1 N1 79.39(11) . . ? 
O4 Cl1 O3 110.0(3) . . ? 
O4 Cl1 O6 109.2(3) . . ? 
O3 Cl1 O6 110.0(4) . . ? 
O4 Cl1 O5 110.1(3) . . ? 
O3 Cl1 O5 108.7(3) . . ? 
O6 Cl1 O5 108.7(3) . . ? 
O8 Cl2 O10 109.9(4) . . ? 
O8 Cl2 O7 108.8(4) . . ? 
O10 Cl2 O7 109.9(4) . . ? 
O8 Cl2 O9 109.1(3) . . ? 
O10 Cl2 O9 109.6(3) . . ? 
O7 Cl2 O9 109.6(4) . . ? 
C21 O1 C1 114.5(5) . . ? 
C22 O2 Hg1 136.5(4) . . ? 
C3 S1 C2 99.0(3) . . ? 
C3 S1 Hg1 96.5(2) . . ? 
C2 S1 Hg1 106.8(2) . . ? 
C19 S2 C20 103.5(3) . . ? 
C19 S2 Hg1 99.7(2) . . ? 
C20 S2 Hg1 106.6(2) . . ? 
C9 S3 C15 90.1(3) . . ? 
C5 N1 C18 117.6(5) . . ? 
C5 N1 C4 112.2(5) . . ? 
C18 N1 C4 110.5(5) . . ? 
C5 N1 Hg1 105.4(4) . . ? 
C18 N1 Hg1 104.5(3) . . ? 
C4 N1 Hg1 105.5(3) . . ? 
C9 N2 C10 111.1(5) . . ? 
C9 N2 Hg1 123.6(4) . 4_566 ? 
C10 N2 Hg1 123.8(4) . 4_566 ? 
O1 C1 C2 107.5(5) . . ? 
C1 C2 S1 115.0(4) . . ? 
C4 C3 S1 111.2(4) . . ? 
N1 C4 C3 113.4(5) . . ? 
C6 C5 C17 118.7(6) . . ? 
C6 C5 N1 118.9(5) . . ? 
C17 C5 N1 122.4(6) . . ? 
C5 C6 C7 121.8(6) . . ? 
C6 C7 C8 119.2(6) . . ? 
C16 C8 C7 118.4(5) . . ? 
C16 C8 C9 120.9(5) . . ? 
C7 C8 C9 120.7(6) . . ? 
N2 C9 C8 124.4(6) . . ? 
N2 C9 S3 115.5(5) . . ? 
C8 C9 S3 120.1(5) . . ? 
N2 C10 C11 126.8(6) . . ? 
N2 C10 C15 114.5(6) . . ? 
C11 C10 C15 118.7(6) . . ? 
C12 C11 C10 118.9(6) . . ? 
C11 C12 C13 120.6(7) . . ? 
C14 C13 C12 121.7(6) . . ? 
C13 C14 C15 118.0(6) . . ? 
C14 C15 C10 122.1(6) . . ? 
C14 C15 S3 129.0(6) . . ? 
C10 C15 S3 108.8(4) . . ? 
C17 C16 C8 122.2(6) . . ? 
C16 C17 C5 119.7(7) . . ? 
N1 C18 C19 113.3(5) . . ? 
C18 C19 S2 116.2(4) . . ? 
C21 C20 S2 112.5(5) . . ? 
O1 C21 C20 106.1(5) . . ? 
O2 C22 C24 119.7(6) . . ? 
O2 C22 C23 122.1(6) . . ? 
C24 C22 C23 118.2(6) . . ? 
  
_refine_diff_density_max    0.976 
_refine_diff_density_min   -3.278 
_refine_diff_density_rms    0.213 
  
  
  



 
data_4
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         
 'C21 H24 Hg I2 N2 O S3' 
_chemical_formula_sum 
 'C21 H24 Hg I2 N2 O S3' 
_chemical_formula_weight          870.99 
  
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' 
 'I'  'I'  -0.4742   1.8119 
 '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       orthorhombic 
_space_group_IT_number            36 
_space_group_name_H-M_alt         'C m c 21' 
_space_group_name_Hall            'C 2c -2' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x, -y, z+1/2' 
 '-x, y, z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z' 
  
_cell_length_a                    10.0374(15) 
_cell_length_b                    31.171(6) 
_cell_length_c                    8.3311(14) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      2606.6(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9909 
_cell_measurement_theta_min       2.61 
_cell_measurement_theta_max       28.39 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     2.219 
_exptl_crystal_F_000              1624 
_exptl_transmission_factor_min    0.3781 
_exptl_transmission_factor_max    0.7457
_exptl_crystal_size_max           0.100 
_exptl_crystal_size_mid           0.070 
_exptl_crystal_size_min           0.060 
_exptl_absorpt_coefficient_mu     8.530 
_shelx_estimated_absorpt_T_min    0.483 
_shelx_estimated_absorpt_T_max    0.629 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             7973 
_diffrn_reflns_av_unetI/netI      0.0460 
_diffrn_reflns_av_R_equivalents   0.0452 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -38 
_diffrn_reflns_limit_k_max        38 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          1.307 
_diffrn_reflns_theta_max          25.977 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.833 
_diffrn_measured_fraction_theta_full  0.820 
_diffrn_reflns_Laue_measured_fraction_max    0.833 
_diffrn_reflns_Laue_measured_fraction_full   0.820 
_diffrn_reflns_point_group_measured_fraction_max   0.776 
_diffrn_reflns_point_group_measured_fraction_full  0.760 
_reflns_number_total              2112 
_reflns_number_gt                 2074 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.737 
_reflns_Friedel_fraction_max      0.711 
_reflns_Friedel_fraction_full     0.690 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0800P)²+2.7229P] 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 
; 
 Flack x determined using 835 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.037(7) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          2112 
_refine_ls_number_parameters      158 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.0349 
_refine_ls_R_factor_gt            0.0345 
_refine_ls_wR_factor_ref          0.1028 
_refine_ls_wR_factor_gt           0.1024 
_refine_ls_goodness_of_fit_ref    1.024 
_refine_ls_restrained_S_all       1.036 
_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 -0.5000 0.56678(2) 0.73377(7) 0.0335(2) Uani 1 2 d S T P . . 
I1 I -0.5000 0.48184(3) 0.73012(17) 0.0281(2) Uani 1 2 d S T P . . 
I2 I -0.5000 0.62987(5) 0.94812(17) 0.0441(3) Uani 1 2 d S T P . . 
N1 N 0.0000 0.5172(4) 0.6734(16) 0.019(2) Uani 1 2 d S T P . . 
O1 O 0.0000 0.6364(4) 0.5766(16) 0.030(2) Uani 1 2 d S T P . . 
S1 S -0.3100(3) 0.59340(8) 0.5154(3) 0.0255(5) Uani 1 1 d . . . . . 
N2 N 0.104(3) 0.3203(7) 0.463(4) 0.035(5) Uani 0.5 1 d . . P . . 
S2 S 0.1492(9) 0.3110(2) 0.5085(11) 0.0395(16) Uani 0.5 1 d . . P . . 
C1 C -0.1177(11) 0.6592(4) 0.5312(17) 0.032(2) Uani 1 1 d . . . . . 
H1A H -0.1295 0.6577 0.4133 0.038 Uiso 1 1 calc R U . . . 
H1B H -0.1095 0.6897 0.5624 0.038 Uiso 1 1 calc R U . . . 
C2 C -0.2369(12) 0.6393(3) 0.6139(14) 0.029(2) Uani 1 1 d . . . . . 
H2A H -0.3064 0.6616 0.6252 0.035 Uiso 1 1 calc R U . . . 
H2B H -0.2097 0.6306 0.7234 0.035 Uiso 1 1 calc R U . . . 
C3 C -0.1788(10) 0.5539(4) 0.5159(13) 0.0230(18) Uani 1 1 d . . . . . 
H3A H -0.2125 0.5275 0.4637 0.028 Uiso 1 1 calc R U . . . 
H3B H -0.1042 0.5649 0.4497 0.028 Uiso 1 1 calc R U . . . 
C4 C -0.1237(10) 0.5418(4) 0.6825(12) 0.024(2) Uani 1 1 d . . . . . 
H4A H -0.1075 0.5684 0.7447 0.029 Uiso 1 1 calc R U . . . 
H4B H -0.1914 0.5247 0.7407 0.029 Uiso 1 1 calc R U . . . 
C5 C 0.0000 0.4751(4) 0.6297(17) 0.018(3) Uani 1 2 d S T P . . 
C6 C 0.1213(10) 0.4512(4) 0.6139(12) 0.0221(19) Uani 1 1 d . . . . . 
H6A H 0.2044 0.4653 0.6280 0.026 Uiso 1 1 calc R U . . . 
C7 C 0.1190(11) 0.4081(3) 0.5786(13) 0.0233(19) Uani 1 1 d . . . . . 
H7A H 0.2011 0.3933 0.5661 0.028 Uiso 1 1 calc R U . . . 
C8 C 0.0000 0.3854(5) 0.5606(19) 0.024(3) Uani 1 2 d S T P . . 
C9 C 0.0000 0.3404(5) 0.512(2) 0.025(3) Uani 1 2 d S T P . . 
C10 C 0.067(2) 0.2722(5) 0.428(2) 0.058(4) Uani 1 1 d . . . . . 
C11 C 0.128(3) 0.2372(8) 0.376(3) 0.091(7) Uani 1 1 d . U . . . 
H11A H 0.2224 0.2365 0.3809 0.109 Uiso 1 1 calc R U . . . 
C12 C 0.0697(2) 0.2054(8) 0.322(3) 0.109(9) Uani 1 1 d D U . . . 
H12 H 0.1184 0.1816 0.2814 0.131 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Hg1 I1 2.6478(11) . ? 
Hg1 I2 2.6562(14) . ? 
Hg1 S1 2.763(3) . ? 
Hg1 S1 2.763(3) 4_455 ? 
N1 C5 1.361(17) . ? 
N1 C4 1.461(12) 4 ? 
N1 C4 1.461(11) . ? 
O1 C1 1.429(13) 4 ? 
O1 C1 1.429(13) . ? 
S1 C3 1.803(10) . ? 
S1 C2 1.806(11) . ? 
N2 S2 0.66(2) . ? 
N2 C9 1.28(3) . ? 
N2 C10 1.57(3) . ? 
S2 C10 1.609(18) . ? 
S2 C9 1.757(12) . ? 
C1 C2 1.512(16) . ? 
C3 C4 1.540(15) . ? 
C5 C6 1.435(12) 4 ? 
C5 C6 1.435(12) . ? 
C6 C7 1.374(15) . ? 
C7 C8 1.397(13) . ? 
C8 C7 1.397(13) 4 ? 
C8 C9 1.46(2) . ? 
C9 N2 1.28(3) 4 ? 
C9 S2 1.757(12) 4 ? 
C10 C11 1.32(3) . ? 
C10 C10 1.34(4) 4 ? 
C11 C12 1.24(3) . ? 
C12 C12 1.400(5) 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 
I1 Hg1 I2 138.41(5) . . ? 
I1 Hg1 S1 107.02(6) . . ? 
I2 Hg1 S1 102.73(6) . . ? 
I1 Hg1 S1 107.02(6) . 4_455 ? 
I2 Hg1 S1 102.73(6) . 4_455 ? 
S1 Hg1 S1 87.28(11) . 4_455 ? 
C5 N1 C4 121.3(6) . 4 ? 
C5 N1 C4 121.3(6) . . ? 
C4 N1 C4 116.3(12) 4 . ? 
C1 O1 C1 111.5(12) 4 . ? 
C3 S1 C2 104.0(5) . . ? 
C3 S1 Hg1 107.3(4) . . ? 
C2 S1 Hg1 102.7(4) . . ? 
S2 N2 C9 126(4) . . ? 
S2 N2 C10 81(2) . . ? 
C9 N2 C10 109.5(19) . . ? 
N2 S2 C10 75(2) . . ? 
N2 S2 C9 36(3) . . ? 
C10 S2 C9 87.8(9) . . ? 
O1 C1 C2 109.3(10) . . ? 
C1 C2 S1 116.0(8) . . ? 
C4 C3 S1 115.6(7) . . ? 
N1 C4 C3 112.7(9) . . ? 
N1 C5 C6 121.8(6) . 4 ? 
N1 C5 C6 121.8(6) . . ? 
C6 C5 C6 116.2(12) 4 . ? 
C7 C6 C5 120.9(9) . . ? 
C6 C7 C8 122.2(10) . . ? 
C7 C8 C7 117.6(14) . 4 ? 
C7 C8 C9 121.1(7) . . ? 
C7 C8 C9 121.1(7) 4 . ? 
N2 C9 N2 109(3) . 4 ? 
N2 C9 C8 123.9(13) . . ? 
N2 C9 C8 123.9(13) 4 . ? 
N2 C9 S2 115.5(15) . 4 ? 
N2 C9 S2 17.5(14) 4 4 ? 
C8 C9 S2 120.5(6) . 4 ? 
N2 C9 S2 17.5(14) . . ? 
N2 C9 S2 115.5(15) 4 . ? 
C8 C9 S2 120.5(6) . . ? 
S2 C9 S2 117.0(10) 4 . ? 
C11 C10 C10 117.5(16) . 4 ? 
C11 C10 N2 138(2) . . ? 
C10 C10 N2 103.7(11) 4 . ? 
C11 C10 S2 121.2(19) . . ? 
C10 C10 S2 120.9(7) 4 . ? 
N2 C10 S2 23.9(10) . . ? 
C12 C11 C10 124(3) . . ? 
C11 C12 C12 118.1(13) . 4 ? 
  
_refine_diff_density_max    0.992 
_refine_diff_density_min   -1.741 
_refine_diff_density_rms    0.310 
  
  
  





