 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'C34 H53 Ag7 F6 N4 O4 P0 S5' 
_chemical_formula_weight          1611.19

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    23.087(3)
_cell_length_b                    14.5454(17)
_cell_length_c                    30.330(4)
_cell_angle_alpha                 90
_cell_angle_beta                  102.868(5)
_cell_angle_gamma                 90
_cell_volume                      9929(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     12386
_cell_measurement_theta_min       1.377
_cell_measurement_theta_max       28.374
 
_exptl_crystal_description        rhombohedral
_exptl_crystal_colour             orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.156          
_exptl_crystal_F_000              6240
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.075
_exptl_crystal_size_mid           0.035
_exptl_crystal_size_min           0.025
_exptl_absorpt_coefficient_mu     2.975
_shelx_estimated_absorpt_T_min    0.808
_shelx_estimated_absorpt_T_max    0.929
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(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             69651
_diffrn_reflns_av_unetI/netI      0.2192
_diffrn_reflns_av_R_equivalents   0.2494
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -40
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.377
_diffrn_reflns_theta_max          28.374
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              12386
_reflns_number_gt                 5364
_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 SAINT'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker APEX2'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Mercury (Macrae et al., 2008)'
_computing_publication_material   'WINGX (Farrugia, 2014) and PLATON(Spek, 2009)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            fullcycle
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)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          12386
_refine_ls_number_parameters      551
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1930
_refine_ls_R_factor_gt            0.0713
_refine_ls_wR_factor_ref          0.2154
_refine_ls_wR_factor_gt           0.1494
_refine_ls_goodness_of_fit_ref    0.930
_refine_ls_restrained_S_all       0.930
_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
Ag1 Ag 0.262052 0.894934 0.616924 0.026 Uani 1 1 d . . . . .
Ag2 Ag 0.219965 0.749503 0.549712 0.028 Uani 1 1 d . . . . .
Ag3 Ag 0.387006 0.832212 0.657723 0.031 Uani 1 1 d . . . . .
Ag4 Ag 0.189162 0.894581 0.446002 0.031 Uani 1 1 d . . . . .
Ag5 Ag 0.223861 1.002444 0.529466 0.031 Uani 1 1 d . . . . .
Ag6 Ag 0.665017 0.067956 0.835468 0.035 Uani 1 1 d . . . . .
Ag7 Ag 0.350432 0.918921 0.548331 0.041 Uani 1 1 d . . . . .
S4 S 0.235541 1.054279 0.607631 0.025 Uani 1 1 d . . . . .
S1 S 0.287944 0.734587 0.623682 0.026 Uani 1 1 d . . . . .
S2 S 0.396814 0.980828 0.621474 0.026 Uani 1 1 d . . . . .
S3 S 0.151649 0.755101 0.478348 0.026 Uani 1 1 d . . . . .
S5 S 0.289029 0.973548 0.475092 0.028 Uani 1 1 d . . . . .
F1 F 0.059935 1.203113 0.452180 0.052 Uani 1 1 d . . . . .
O4 O 0.615747 -0.142993 0.762885 0.034 Uani 1 1 d . . . . .
F4 F 0.650635 -0.036986 0.674742 0.050 Uani 1 1 d . . . . .
O2 O 0.122189 1.007151 0.415269 0.040 Uani 1 1 d . . . . .
N1 N 0.456868 0.717370 0.672724 0.027 Uani 1 1 d . . . . .
F5 F 0.631721 -0.179128 0.681622 0.069 Uani 1 1 d . . . . .
F6 F 0.718894 -0.126076 0.708012 0.058 Uani 1 1 d . . . . .
N2 N 0.640904 0.199977 0.793782 0.025 Uani 1 1 d . . . . .
O1 O 0.133926 1.069932 0.484538 0.038 Uani 1 1 d . . . . .
O3 O 0.665996 -0.010959 0.764909 0.050 Uani 1 1 d . . . . .
N4 N 0.549265 0.423406 0.721339 0.035 Uani 1 1 d . . . . .
C29 C 0.511360 0.730463 0.700183 0.027 Uani 1 1 d . . . . .
H25 H 0.523699 0.790292 0.708029 0.033 Uiso 1 1 calc R U . . .
N3 N 0.569833 0.500872 0.730282 0.031 Uani 1 1 d . . . . .
C27 C 0.531233 0.571197 0.707495 0.023 Uani 1 1 d . . . . .
C28 C 0.549443 0.658673 0.717056 0.026 Uani 1 1 d . . . . .
H26 H 0.587066 0.670624 0.734741 0.032 Uiso 1 1 calc R U . . .
C26 C 0.476453 0.555297 0.677998 0.030 Uani 1 1 d . . . . .
H27 H 0.463589 0.496045 0.669365 0.036 Uiso 1 1 calc R U . . .
C25 C 0.441898 0.631814 0.662051 0.029 Uani 1 1 d . . . . .
H28 H 0.405422 0.621542 0.642330 0.034 Uiso 1 1 calc R U . . .
C9 C 0.077717 0.776997 0.490478 0.026 Uani 1 1 d . . . . .
C5 C 0.4767(7) 1.0140(11) 0.6320(5) 0.050 Uiso 1 1 d . . . . .
C30 C 0.583957 0.350081 0.744941 0.031 Uani 1 1 d . . . . .
F3 F 0.021723 1.114189 0.400433 0.132 Uani 1 1 d . . . . .
C8 C 0.499921 1.016394 0.683396 0.049 Uani 1 1 d . . . . .
H00A H 0.477519 1.060367 0.696354 0.074 Uiso 1 1 calc R U . . .
H00B H 0.541082 1.033696 0.690305 0.074 Uiso 1 1 calc R U . . .
H00C H 0.495721 0.956621 0.695739 0.074 Uiso 1 1 calc R U . . .
C10 C 0.057575 0.690094 0.511488 0.034 Uani 1 1 d . . . . .
H00D H 0.057723 0.638904 0.491534 0.052 Uiso 1 1 calc R U . . .
H00E H 0.018141 0.699059 0.516074 0.052 Uiso 1 1 calc R U . . .
H00F H 0.084253 0.677921 0.540007 0.052 Uiso 1 1 calc R U . . .
C31 C 0.572940 0.265175 0.729603 0.040 Uani 1 1 d . . . . .
H010 H 0.545476 0.254592 0.702607 0.048 Uiso 1 1 calc R U . . .
C34 C 0.625782 0.363300 0.786482 0.034 Uani 1 1 d . . . . .
H011 H 0.635745 0.421671 0.798267 0.041 Uiso 1 1 calc R U . . .
C11 C 0.034616 0.803009 0.446751 0.041 Uani 1 1 d . . . . .
H01A H 0.046875 0.859990 0.435701 0.061 Uiso 1 1 calc R U . . .
H01B H -0.004529 0.809848 0.452250 0.061 Uiso 1 1 calc R U . . .
H01C H 0.034245 0.755640 0.424649 0.061 Uiso 1 1 calc R U . . .
C32 C 0.602227 0.193195 0.753736 0.041 Uani 1 1 d . . . . .
H013 H 0.594720 0.134727 0.741375 0.049 Uiso 1 1 calc R U . . .
C21 C 0.113915 1.064753 0.443143 0.032 Uani 1 1 d . . . . .
C23 C 0.644960 -0.085691 0.748539 0.033 Uani 1 1 d . . . . .
C13 C 0.169169 1.072918 0.632518 0.024 Uani 1 1 d . . . . .
C12 C 0.081136 0.857248 0.524108 0.039 Uani 1 1 d . . . . .
H01D H 0.106577 0.840523 0.552527 0.058 Uiso 1 1 calc R U . . .
H01E H 0.042074 0.870606 0.528466 0.058 Uiso 1 1 calc R U . . .
H01F H 0.096887 0.910624 0.512288 0.058 Uiso 1 1 calc R U . . .
C1 C 0.245759 0.682300 0.663787 0.029 Uani 1 1 d . . . . .
C22 C 0.071474 1.142747 0.422491 0.044 Uani 1 1 d . . . . .
F2 F 0.097249 1.190823 0.395706 0.165 Uani 1 1 d . . . . .
C33 C 0.650715 0.285600 0.808317 0.039 Uani 1 1 d . . . . .
H01G H 0.677104 0.293819 0.836054 0.046 Uiso 1 1 calc R U . . .
C24 C 0.661772 -0.108410 0.704321 0.032 Uani 1 1 d . . . . .
C3 C 0.250288 0.744342 0.704148 0.050 Uani 1 1 d . . . . .
H01H H 0.291253 0.758825 0.716521 0.075 Uiso 1 1 calc R U . . .
H01I H 0.233917 0.713759 0.726654 0.075 Uiso 1 1 calc R U . . .
H01J H 0.228581 0.800002 0.695004 0.075 Uiso 1 1 calc R U . . .
C4 C 0.181252 0.667795 0.639078 0.039 Uani 1 1 d . . . . .
H01K H 0.164462 0.725375 0.627062 0.059 Uiso 1 1 calc R U . . .
H01L H 0.159044 0.644039 0.659817 0.059 Uiso 1 1 calc R U . . .
H01M H 0.179654 0.624842 0.614805 0.059 Uiso 1 1 calc R U . . .
C6 C 0.509194 0.942216 0.609949 0.059 Uani 1 1 d . . . . .
H01N H 0.502200 0.882225 0.620895 0.089 Uiso 1 1 calc R U . . .
H01O H 0.551041 0.954977 0.617314 0.089 Uiso 1 1 calc R U . . .
H01P H 0.494792 0.944258 0.577731 0.089 Uiso 1 1 calc R U . . .
C7 C 0.480518 1.109445 0.611862 0.069 Uani 1 1 d . . . . .
H01Q H 0.459093 1.109737 0.580861 0.103 Uiso 1 1 calc R U . . .
H01R H 0.521387 1.124645 0.613411 0.103 Uiso 1 1 calc R U . . .
H01S H 0.463468 1.153934 0.628633 0.103 Uiso 1 1 calc R U . . .
C15 C 0.191760 1.095523 0.681065 0.065 Uani 1 1 d . . . . .
H01T H 0.215710 1.045664 0.695813 0.098 Uiso 1 1 calc R U . . .
H01U H 0.158844 1.105058 0.695088 0.098 Uiso 1 1 calc R U . . .
H01V H 0.215327 1.150457 0.683671 0.098 Uiso 1 1 calc R U . . .
C17 C 0.306424 1.095345 0.461159 0.035 Uani 1 1 d . . . . .
C16 C 0.134854 1.152391 0.605916 0.052 Uani 1 1 d . . . . .
H01W H 0.159749 1.205935 0.609041 0.079 Uiso 1 1 calc R U . . .
H01X H 0.100209 1.165387 0.617422 0.079 Uiso 1 1 calc R U . . .
H01Y H 0.123024 1.135831 0.574556 0.079 Uiso 1 1 calc R U . . .
C14 C 0.130241 0.987493 0.625659 0.075 Uani 1 1 d . . . . .
H01Z H 0.119585 0.972594 0.594049 0.113 Uiso 1 1 calc R U . . .
H H 0.094897 0.998914 0.636518 0.113 Uiso 1 1 calc R U . . .
HA H 0.151661 0.937032 0.642079 0.113 Uiso 1 1 calc R U . . .
C2 C 0.277507 0.589754 0.677668 0.052 Uani 1 1 d . . . . .
H01 H 0.266233 0.546321 0.653441 0.078 Uiso 1 1 calc R U . . .
HB H 0.266269 0.566620 0.704209 0.078 Uiso 1 1 calc R U . . .
HC H 0.319738 0.598841 0.683975 0.078 Uiso 1 1 calc R U . . .
C20 C 0.311298 1.158220 0.502197 0.072 Uani 1 1 d . . . . .
H0AA H 0.272544 1.167618 0.508056 0.108 Uiso 1 1 calc R U . . .
HD H 0.327724 1.216321 0.496213 0.108 Uiso 1 1 calc R U . . .
HE H 0.336688 1.130215 0.528099 0.108 Uiso 1 1 calc R U . . .
C19 C 0.259706 1.126452 0.421474 0.080 Uani 1 1 d . . . . .
H1AA H 0.259177 1.086101 0.396340 0.121 Uiso 1 1 calc R U . . .
HF H 0.268363 1.187935 0.413393 0.121 Uiso 1 1 calc R U . . .
HG H 0.221602 1.125279 0.429226 0.121 Uiso 1 1 calc R U . . .
C18 C 0.364893 1.089290 0.448098 0.087 Uani 1 1 d . . . . .
H30A H 0.395371 1.074725 0.474277 0.130 Uiso 1 1 calc R U . . .
H30B H 0.373724 1.147178 0.435877 0.130 Uiso 1 1 calc R U . . .
H30C H 0.363213 1.042070 0.425734 0.130 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 S4 2.3977 . ?
Ag1 S1 2.4051 . ?
Ag1 Ag2 2.9483 . ?
Ag1 Ag3 3.0159 . ?
Ag1 Ag5 3.0360 . ?
Ag1 Ag6 3.1892 2_666 ?
Ag1 Ag7 3.2410 . ?
Ag2 S3 2.3788 . ?
Ag2 S1 2.4444 . ?
Ag2 Ag4 2.9477 7_566 ?
Ag3 N1 2.2961 . ?
Ag3 O4 2.4496 2_666 ?
Ag3 S2 2.4584 . ?
Ag3 S1 2.6947 . ?
Ag4 O2 2.3019 . ?
Ag4 S3 2.4914 . ?
Ag4 S5 2.5510 . ?
Ag4 Ag5 2.9340 . ?
Ag4 S1 2.9620 7_566 ?
Ag5 O1 2.4231 . ?
Ag5 S4 2.4448 . ?
Ag5 S5 2.5030 . ?
Ag5 Ag7 3.0980 . ?
Ag6 N2 2.2984 . ?
Ag6 O3 2.4330 . ?
Ag6 S2 2.4859 2_646 ?
Ag6 S4 2.5542 2_646 ?
Ag7 S2 2.4126 . ?
Ag7 S5 2.4845 . ?
Ag7 S3 2.6546 7_566 ?
S4 C13 1.8726 . ?
S1 C1 1.8799 . ?
S2 C5 1.864(16) . ?
S3 C9 1.8520 . ?
S5 C17 1.8852 . ?
F1 C22 1.3265 . ?
O4 C23 1.2123 . ?
F4 C24 1.3592 . ?
O2 C21 1.2350 . ?
N1 C25 1.3127 . ?
N1 C29 1.3586 . ?
F5 C24 1.3419 . ?
F6 C24 1.3236 . ?
N2 C33 1.3237 . ?
N2 C32 1.3414 . ?
O1 C21 1.2398 . ?
O3 C23 1.2476 . ?
N4 N3 1.2294 . ?
N4 C30 1.4269 . ?
C29 C28 1.3874 . ?
C29 H25 0.9300 . ?
N3 C27 1.4296 . ?
C27 C28 1.3511 . ?
C27 C26 1.3962 . ?
C28 H26 0.9300 . ?
C26 C25 1.3918 . ?
C26 H27 0.9300 . ?
C25 H28 0.9300 . ?
C9 C11 1.5180 . ?
C9 C10 1.5336 . ?
C9 C12 1.5406 . ?
C5 C6 1.525(16) . ?
C5 C7 1.528(16) . ?
C5 C8 1.531(16) . ?
C30 C31 1.3242 . ?
C30 C34 1.4195 . ?
F3 C22 1.2638 . ?
C8 H00A 0.9600 . ?
C8 H00B 0.9600 . ?
C8 H00C 0.9600 . ?
C10 H00D 0.9600 . ?
C10 H00E 0.9600 . ?
C10 H00F 0.9600 . ?
C31 C32 1.3670 . ?
C31 H010 0.9300 . ?
C34 C33 1.3702 . ?
C34 H011 0.9300 . ?
C11 H01A 0.9600 . ?
C11 H01B 0.9600 . ?
C11 H01C 0.9600 . ?
C32 H013 0.9300 . ?
C21 C22 1.5382 . ?
C23 C24 1.5134 . ?
C13 C15 1.4853 . ?
C13 C14 1.5204 . ?
C13 C16 1.5265 . ?
C12 H01D 0.9600 . ?
C12 H01E 0.9600 . ?
C12 H01F 0.9600 . ?
C1 C3 1.5056 . ?
C1 C4 1.5254 . ?
C1 C2 1.5457 . ?
C22 F2 1.3109 . ?
C33 H01G 0.9300 . ?
C3 H01H 0.9600 . ?
C3 H01I 0.9600 . ?
C3 H01J 0.9600 . ?
C4 H01K 0.9600 . ?
C4 H01L 0.9600 . ?
C4 H01M 0.9600 . ?
C6 H01N 0.9600 . ?
C6 H01O 0.9600 . ?
C6 H01P 0.9600 . ?
C7 H01Q 0.9600 . ?
C7 H01R 0.9600 . ?
C7 H01S 0.9600 . ?
C15 H01T 0.9600 . ?
C15 H01U 0.9600 . ?
C15 H01V 0.9600 . ?
C17 C18 1.4917 . ?
C17 C19 1.4962 . ?
C17 C20 1.5284 . ?
C16 H01W 0.9600 . ?
C16 H01X 0.9600 . ?
C16 H01Y 0.9600 . ?
C14 H01Z 0.9600 . ?
C14 H 0.9600 . ?
C14 HA 0.9600 . ?
C2 H01 0.9600 . ?
C2 HB 0.9600 . ?
C2 HC 0.9600 . ?
C20 H0AA 0.9600 . ?
C20 HD 0.9600 . ?
C20 HE 0.9600 . ?
C19 H1AA 0.9600 . ?
C19 HF 0.9600 . ?
C19 HG 0.9600 . ?
C18 H30A 0.9600 . ?
C18 H30B 0.9600 . ?
C18 H30C 0.9600 . ?
 
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
S4 Ag1 S1 178.2 . . ?
S4 Ag1 Ag2 125.2 . . ?
S1 Ag1 Ag2 53.2 . . ?
S4 Ag1 Ag3 122.4 . . ?
S1 Ag1 Ag3 58.3 . . ?
Ag2 Ag1 Ag3 101.8 . . ?
S4 Ag1 Ag5 51.9 . . ?
S1 Ag1 Ag5 126.3 . . ?
Ag2 Ag1 Ag5 77.2 . . ?
Ag3 Ag1 Ag5 125.4 . . ?
S4 Ag1 Ag6 52.1 . 2_666 ?
S1 Ag1 Ag6 129.1 . 2_666 ?
Ag2 Ag1 Ag6 159.8 . 2_666 ?
Ag3 Ag1 Ag6 72.1 . 2_666 ?
Ag5 Ag1 Ag6 90.6 . 2_666 ?
S4 Ag1 Ag7 90.1 . . ?
S1 Ag1 Ag7 88.8 . . ?
Ag2 Ag1 Ag7 77.9 . . ?
Ag3 Ag1 Ag7 67.3 . . ?
Ag5 Ag1 Ag7 59.0 . . ?
Ag6 Ag1 Ag7 82.0 2_666 . ?
S3 Ag2 S1 176.6 . . ?
S3 Ag2 Ag4 112.7 . 7_566 ?
S1 Ag2 Ag4 65.9 . 7_566 ?
S3 Ag2 Ag1 130.9 . . ?
S1 Ag2 Ag1 52.0 . . ?
Ag4 Ag2 Ag1 111.0 7_566 . ?
N1 Ag3 O4 94.8 . 2_666 ?
N1 Ag3 S2 126.7 . . ?
O4 Ag3 S2 109.6 2_666 . ?
N1 Ag3 S1 101.0 . . ?
O4 Ag3 S1 104.4 2_666 . ?
S2 Ag3 S1 116.5 . . ?
N1 Ag3 Ag1 150.1 . . ?
O4 Ag3 Ag1 97.3 2_666 . ?
S2 Ag3 Ag1 74.1 . . ?
S1 Ag3 Ag1 49.4 . . ?
O2 Ag4 S3 118.5 . . ?
O2 Ag4 S5 107.1 . . ?
S3 Ag4 S5 126.7 . . ?
O2 Ag4 Ag5 89.9 . . ?
S3 Ag4 Ag5 98.5 . . ?
S5 Ag4 Ag5 53.8 . . ?
O2 Ag4 Ag2 158.6 . 7_566 ?
S3 Ag4 Ag2 73.1 . 7_566 ?
S5 Ag4 Ag2 74.1 . 7_566 ?
Ag5 Ag4 Ag2 106.7 . 7_566 ?
O2 Ag4 S1 111.9 . 7_566 ?
S3 Ag4 S1 84.1 . 7_566 ?
S5 Ag4 S1 104.0 . 7_566 ?
Ag5 Ag4 S1 153.8 . 7_566 ?
Ag2 Ag4 S1 48.9 7_566 7_566 ?
O1 Ag5 S4 108.4 . . ?
O1 Ag5 S5 105.2 . . ?
S4 Ag5 S5 137.6 . . ?
O1 Ag5 Ag4 72.3 . . ?
S4 Ag5 Ag4 162.1 . . ?
S5 Ag5 Ag4 55.3 . . ?
O1 Ag5 Ag1 138.2 . . ?
S4 Ag5 Ag1 50.5 . . ?
S5 Ag5 Ag1 112.9 . . ?
Ag4 Ag5 Ag1 116.7 . . ?
O1 Ag5 Ag7 156.6 . . ?
S4 Ag5 Ag7 92.6 . . ?
S5 Ag5 Ag7 51.3 . . ?
Ag4 Ag5 Ag7 90.8 . . ?
Ag1 Ag5 Ag7 63.8 . . ?
N2 Ag6 O3 87.6 . . ?
N2 Ag6 S2 128.2 . 2_646 ?
O3 Ag6 S2 109.9 . 2_646 ?
N2 Ag6 S4 120.5 . 2_646 ?
O3 Ag6 S4 112.0 . 2_646 ?
S2 Ag6 S4 98.1 2_646 2_646 ?
N2 Ag6 Ag1 161.3 . 2_646 ?
O3 Ag6 Ag1 85.3 . 2_646 ?
S2 Ag6 Ag1 70.5 2_646 2_646 ?
S4 Ag6 Ag1 47.8 2_646 2_646 ?
S2 Ag7 S5 138.7 . . ?
S2 Ag7 S3 127.6 . 7_566 ?
S5 Ag7 S3 93.7 . 7_566 ?
S2 Ag7 Ag5 103.3 . . ?
S5 Ag7 Ag5 51.9 . . ?
S3 Ag7 Ag5 111.4 7_566 . ?
S2 Ag7 Ag1 70.4 . . ?
S5 Ag7 Ag1 107.0 . . ?
S3 Ag7 Ag1 97.0 7_566 . ?
Ag5 Ag7 Ag1 57.2 . . ?
C13 S4 Ag1 107.6 . . ?
C13 S4 Ag5 120.8 . . ?
Ag1 S4 Ag5 77.6 . . ?
C13 S4 Ag6 114.2 . 2_666 ?
Ag1 S4 Ag6 80.1 . 2_666 ?
Ag5 S4 Ag6 124.6 . 2_666 ?
C1 S1 Ag1 107.0 . . ?
C1 S1 Ag2 108.1 . . ?
Ag1 S1 Ag2 74.9 . . ?
C1 S1 Ag3 118.9 . . ?
Ag1 S1 Ag3 72.3 . . ?
Ag2 S1 Ag3 128.4 . . ?
C1 S1 Ag4 113.9 . 7_566 ?
Ag1 S1 Ag4 129.4 . 7_566 ?
Ag2 S1 Ag4 65.3 . 7_566 ?
Ag3 S1 Ag4 109.7 . 7_566 ?
C5 S2 Ag7 118.3(5) . . ?
C5 S2 Ag3 109.7(5) . . ?
Ag7 S2 Ag3 91.0 . . ?
C5 S2 Ag6 116.1(5) . 2_666 ?
Ag7 S2 Ag6 119.0 . 2_666 ?
Ag3 S2 Ag6 95.3 . 2_666 ?
C9 S3 Ag2 106.2 . . ?
C9 S3 Ag4 110.8 . . ?
Ag2 S3 Ag4 99.7 . . ?
C9 S3 Ag7 105.6 . 7_566 ?
Ag2 S3 Ag7 102.0 . 7_566 ?
Ag4 S3 Ag7 129.8 . 7_566 ?
C17 S5 Ag7 113.2 . . ?
C17 S5 Ag5 100.3 . . ?
Ag7 S5 Ag5 76.8 . . ?
C17 S5 Ag4 124.5 . . ?
Ag7 S5 Ag4 117.2 . . ?
Ag5 S5 Ag4 71.0 . . ?
C23 O4 Ag3 126.3 . 2_646 ?
C21 O2 Ag4 113.4 . . ?
C25 N1 C29 116.2 . . ?
C25 N1 Ag3 120.4 . . ?
C29 N1 Ag3 122.2 . . ?
C33 N2 C32 113.6 . . ?
C33 N2 Ag6 126.9 . . ?
C32 N2 Ag6 117.9 . . ?
C21 O1 Ag5 128.6 . . ?
C23 O3 Ag6 133.0 . . ?
N3 N4 C30 115.4 . . ?
N1 C29 C28 123.0 . . ?
N1 C29 H25 118.5 . . ?
C28 C29 H25 118.5 . . ?
N4 N3 C27 112.4 . . ?
C28 C27 C26 119.2 . . ?
C28 C27 N3 116.1 . . ?
C26 C27 N3 124.7 . . ?
C27 C28 C29 119.2 . . ?
C27 C28 H26 120.4 . . ?
C29 C28 H26 120.4 . . ?
C25 C26 C27 117.2 . . ?
C25 C26 H27 121.4 . . ?
C27 C26 H27 121.4 . . ?
N1 C25 C26 125.0 . . ?
N1 C25 H28 117.5 . . ?
C26 C25 H28 117.5 . . ?
C11 C9 C10 111.6 . . ?
C11 C9 C12 108.5 . . ?
C10 C9 C12 109.0 . . ?
C11 C9 S3 108.9 . . ?
C10 C9 S3 108.6 . . ?
C12 C9 S3 110.4 . . ?
C6 C5 C7 111.6(10) . . ?
C6 C5 C8 111.6(10) . . ?
C7 C5 C8 110.4(10) . . ?
C6 C5 S2 108.2(9) . . ?
C7 C5 S2 108.0(9) . . ?
C8 C5 S2 106.8(9) . . ?
C31 C30 C34 118.5 . . ?
C31 C30 N4 118.6 . . ?
C34 C30 N4 122.6 . . ?
C5 C8 H00A 109.5 . . ?
C5 C8 H00B 109.5 . . ?
H00A C8 H00B 109.5 . . ?
C5 C8 H00C 109.5 . . ?
H00A C8 H00C 109.5 . . ?
H00B C8 H00C 109.5 . . ?
C9 C10 H00D 109.5 . . ?
C9 C10 H00E 109.5 . . ?
H00D C10 H00E 109.5 . . ?
C9 C10 H00F 109.5 . . ?
H00D C10 H00F 109.5 . . ?
H00E C10 H00F 109.5 . . ?
C30 C31 C32 119.5 . . ?
C30 C31 H010 120.2 . . ?
C32 C31 H010 120.2 . . ?
C33 C34 C30 116.5 . . ?
C33 C34 H011 121.7 . . ?
C30 C34 H011 121.7 . . ?
C9 C11 H01A 109.5 . . ?
C9 C11 H01B 109.5 . . ?
H01A C11 H01B 109.5 . . ?
C9 C11 H01C 109.5 . . ?
H01A C11 H01C 109.5 . . ?
H01B C11 H01C 109.5 . . ?
N2 C32 C31 125.4 . . ?
N2 C32 H013 117.3 . . ?
C31 C32 H013 117.3 . . ?
O2 C21 O1 130.9 . . ?
O2 C21 C22 113.8 . . ?
O1 C21 C22 115.3 . . ?
O4 C23 O3 130.9 . . ?
O4 C23 C24 116.2 . . ?
O3 C23 C24 112.9 . . ?
C15 C13 C14 112.5 . . ?
C15 C13 C16 112.5 . . ?
C14 C13 C16 109.0 . . ?
C15 C13 S4 107.1 . . ?
C14 C13 S4 109.8 . . ?
C16 C13 S4 105.8 . . ?
C9 C12 H01D 109.5 . . ?
C9 C12 H01E 109.5 . . ?
H01D C12 H01E 109.5 . . ?
C9 C12 H01F 109.5 . . ?
H01D C12 H01F 109.5 . . ?
H01E C12 H01F 109.5 . . ?
C3 C1 C4 111.5 . . ?
C3 C1 C2 111.0 . . ?
C4 C1 C2 111.4 . . ?
C3 C1 S1 109.4 . . ?
C4 C1 S1 109.1 . . ?
C2 C1 S1 104.2 . . ?
F3 C22 F2 109.4 . . ?
F3 C22 F1 106.3 . . ?
F2 C22 F1 104.8 . . ?
F3 C22 C21 113.2 . . ?
F2 C22 C21 108.1 . . ?
F1 C22 C21 114.7 . . ?
N2 C33 C34 126.4 . . ?
N2 C33 H01G 116.8 . . ?
C34 C33 H01G 116.8 . . ?
F6 C24 F5 106.6 . . ?
F6 C24 F4 104.0 . . ?
F5 C24 F4 104.3 . . ?
F6 C24 C23 114.5 . . ?
F5 C24 C23 114.6 . . ?
F4 C24 C23 111.7 . . ?
C1 C3 H01H 109.5 . . ?
C1 C3 H01I 109.5 . . ?
H01H C3 H01I 109.5 . . ?
C1 C3 H01J 109.5 . . ?
H01H C3 H01J 109.5 . . ?
H01I C3 H01J 109.5 . . ?
C1 C4 H01K 109.5 . . ?
C1 C4 H01L 109.5 . . ?
H01K C4 H01L 109.5 . . ?
C1 C4 H01M 109.5 . . ?
H01K C4 H01M 109.5 . . ?
H01L C4 H01M 109.5 . . ?
C5 C6 H01N 109.5 . . ?
C5 C6 H01O 109.5 . . ?
H01N C6 H01O 109.5 . . ?
C5 C6 H01P 109.5 . . ?
H01N C6 H01P 109.5 . . ?
H01O C6 H01P 109.5 . . ?
C5 C7 H01Q 109.5 . . ?
C5 C7 H01R 109.5 . . ?
H01Q C7 H01R 109.5 . . ?
C5 C7 H01S 109.5 . . ?
H01Q C7 H01S 109.5 . . ?
H01R C7 H01S 109.5 . . ?
C13 C15 H01T 109.5 . . ?
C13 C15 H01U 109.5 . . ?
H01T C15 H01U 109.5 . . ?
C13 C15 H01V 109.5 . . ?
H01T C15 H01V 109.5 . . ?
H01U C15 H01V 109.5 . . ?
C18 C17 C19 109.7 . . ?
C18 C17 C20 110.2 . . ?
C19 C17 C20 112.5 . . ?
C18 C17 S5 104.8 . . ?
C19 C17 S5 108.2 . . ?
C20 C17 S5 111.1 . . ?
C13 C16 H01W 109.5 . . ?
C13 C16 H01X 109.5 . . ?
H01W C16 H01X 109.5 . . ?
C13 C16 H01Y 109.5 . . ?
H01W C16 H01Y 109.5 . . ?
H01X C16 H01Y 109.5 . . ?
C13 C14 H01Z 109.5 . . ?
C13 C14 H 109.5 . . ?
H01Z C14 H 109.5 . . ?
C13 C14 HA 109.5 . . ?
H01Z C14 HA 109.5 . . ?
H C14 HA 109.5 . . ?
C1 C2 H01 109.5 . . ?
C1 C2 HB 109.5 . . ?
H01 C2 HB 109.5 . . ?
C1 C2 HC 109.5 . . ?
H01 C2 HC 109.5 . . ?
HB C2 HC 109.5 . . ?
C17 C20 H0AA 109.5 . . ?
C17 C20 HD 109.5 . . ?
H0AA C20 HD 109.5 . . ?
C17 C20 HE 109.5 . . ?
H0AA C20 HE 109.5 . . ?
HD C20 HE 109.5 . . ?
C17 C19 H1AA 109.5 . . ?
C17 C19 HF 109.5 . . ?
H1AA C19 HF 109.5 . . ?
C17 C19 HG 109.5 . . ?
H1AA C19 HG 109.5 . . ?
HF C19 HG 109.5 . . ?
C17 C18 H30A 109.5 . . ?
C17 C18 H30B 109.5 . . ?
H30A C18 H30B 109.5 . . ?
C17 C18 H30C 109.5 . . ?
H30A C18 H30C 109.5 . . ?
H30B C18 H30C 109.5 . . ?
 
_refine_diff_density_max    1.630
_refine_diff_density_min   -1.930
_refine_diff_density_rms    0.399



