# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 Ag N2 S2'
_chemical_formula_weight         381.25

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   22.126(4)
_cell_length_b                   22.126(4)
_cell_length_c                   6.012(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2943.4(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4178
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            4178
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2742
_reflns_number_gt                1277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON'



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_number_reflns         2742
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.3107
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05756(7) -0.02969(6) 0.2614(3) 0.0968(7) Uani 1 1 d . . .
S11 S 0.1033(2) 0.0729(2) 0.4083(9) 0.0823(13) Uani 1 1 d . . .
S13 S 0.00829(18) 0.1193(2) 0.1001(9) 0.0773(12) Uani 1 1 d . . .
C12 C 0.0738(5) 0.1288(6) 0.247(3) 0.054(3) Uani 1 1 d . . .
N14 N 0.1032(4) 0.1800(4) 0.229(2) 0.055(3) Uani 1 1 d . . .
C21 C 0.0801(8) 0.2333(6) 0.106(3) 0.070(4) Uani 1 1 d . . .
H21A H 0.1140 0.2549 0.0421 0.084 Uiso 1 1 calc R . .
H21B H 0.0547 0.2195 -0.0150 0.084 Uiso 1 1 calc R . .
C22 C 0.0456(6) 0.2748(6) 0.243(5) 0.084(6) Uani 1 1 d . . .
C23 C 0.0393(7) 0.3336(8) 0.176(5) 0.106(9) Uani 1 1 d . . .
H23 H 0.0582 0.3452 0.0442 0.127 Uiso 1 1 calc R . .
C24 C 0.0073(10) 0.3761(10) 0.288(8) 0.133(11) Uani 1 1 d . . .
H24 H 0.0031 0.4153 0.2341 0.160 Uiso 1 1 calc R . .
C25 C -0.0177(10) 0.3586(10) 0.478(5) 0.113(9) Uani 1 1 d . . .
H25 H -0.0391 0.3869 0.5608 0.136 Uiso 1 1 calc R . .
C26 C -0.0132(9) 0.2988(11) 0.560(5) 0.116(9) Uani 1 1 d . . .
H26 H -0.0323 0.2875 0.6911 0.140 Uiso 1 1 calc R . .
C27 C 0.0195(8) 0.2586(9) 0.442(4) 0.090(6) Uani 1 1 d . . .
H27 H 0.0246 0.2195 0.4960 0.108 Uiso 1 1 calc R . .
C31 C 0.1581(7) 0.1917(8) 0.354(3) 0.081(5) Uani 1 1 d . . .
H31A H 0.1568 0.1690 0.4917 0.097 Uiso 1 1 calc R . .
H31B H 0.1598 0.2343 0.3911 0.097 Uiso 1 1 calc R . .
C32 C 0.2149(6) 0.1745(6) 0.226(4) 0.069(4) Uani 1 1 d . . .
C33 C 0.2710(7) 0.1886(7) 0.317(3) 0.076(5) Uani 1 1 d . . .
H33 H 0.2715 0.2098 0.4507 0.091 Uiso 1 1 calc R . .
N34 N 0.3245(9) 0.1736(9) 0.226(6) 0.123(7) Uani 1 1 d . . .
C35 C 0.3200(9) 0.1437(11) 0.041(6) 0.104(8) Uani 1 1 d . . .
H35 H 0.3562 0.1337 -0.0290 0.125 Uiso 1 1 calc R . .
C36 C 0.2692(10) 0.1254(7) -0.060(4) 0.091(6) Uani 1 1 d . . .
H36 H 0.2707 0.1021 -0.1889 0.109 Uiso 1 1 calc R . .
C37 C 0.2151(8) 0.1419(8) 0.030(3) 0.087(6) Uani 1 1 d . . .
H37 H 0.1790 0.1315 -0.0392 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S11 2.590(5) 3_556 ?
Ag1 S13 2.611(5) 3 ?
Ag1 S11 2.638(5) . ?
Ag1 S13 2.645(5) 2 ?
Ag1 Ag1 2.866(3) 2 ?
S11 C12 1.700(16) . ?
S11 Ag1 2.590(5) 4_556 ?
S13 C12 1.711(14) . ?
S13 Ag1 2.611(5) 4 ?
S13 Ag1 2.645(5) 2 ?
C12 N14 1.310(15) . ?
N14 C31 1.45(2) . ?
N14 C21 1.482(19) . ?
C21 C22 1.45(3) . ?
C22 C23 1.37(2) . ?
C22 C27 1.37(3) . ?
C23 C24 1.35(4) . ?
C24 C25 1.33(4) . ?
C25 C26 1.42(3) . ?
C26 C27 1.35(3) . ?
C31 C32 1.52(2) . ?
C32 C37 1.38(3) . ?
C32 C33 1.39(2) . ?
C33 N34 1.35(3) . ?
N34 C35 1.30(4) . ?
C35 C36 1.34(3) . ?
C36 C37 1.36(2) . ?

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
S11 Ag1 S13 133.12(16) 3_556 3 ?
S11 Ag1 S11 103.54(8) 3_556 . ?
S13 Ag1 S11 85.52(15) 3 . ?
S11 Ag1 S13 83.22(14) 3_556 2 ?
S13 Ag1 S13 96.84(10) 3 2 ?
S11 Ag1 S13 168.33(14) . 2 ?
S11 Ag1 Ag1 113.88(12) 3_556 2 ?
S13 Ag1 Ag1 112.46(11) 3 2 ?
S11 Ag1 Ag1 86.91(10) . 2 ?
S13 Ag1 Ag1 81.62(11) 2 2 ?
C12 S11 Ag1 106.9(4) . 4_556 ?
C12 S11 Ag1 106.8(5) . . ?
Ag1 S11 Ag1 84.42(15) 4_556 . ?
C12 S13 Ag1 110.0(4) . 4 ?
C12 S13 Ag1 111.6(5) . 2 ?
Ag1 S13 Ag1 90.72(14) 4 2 ?
N14 C12 S11 119.1(11) . . ?
N14 C12 S13 118.8(12) . . ?
S11 C12 S13 122.0(8) . . ?
C12 N14 C31 121.7(14) . . ?
C12 N14 C21 124.0(12) . . ?
C31 N14 C21 113.8(12) . . ?
C22 C21 N14 113.9(16) . . ?
C23 C22 C27 118(2) . . ?
C23 C22 C21 119(2) . . ?
C27 C22 C21 123.3(15) . . ?
C24 C23 C22 124(3) . . ?
C25 C24 C23 116(2) . . ?
C24 C25 C26 123(2) . . ?
C27 C26 C25 118(3) . . ?
C26 C27 C22 121(2) . . ?
N14 C31 C32 112.7(14) . . ?
C37 C32 C33 116.8(17) . . ?
C37 C32 C31 124.2(14) . . ?
C33 C32 C31 118.9(18) . . ?
N34 C33 C32 125(2) . . ?
C35 N34 C33 114(2) . . ?
N34 C35 C36 127(2) . . ?
C35 C36 C37 118(2) . . ?
C36 C37 C32 118.8(18) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.163
_database_code_depnum_ccdc_archive 'CCDC 934751'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 Ag N3 S2'
_chemical_formula_weight         382.25

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

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

_cell_length_a                   22.201(4)
_cell_length_b                   22.201(4)
_cell_length_c                   5.971(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2942.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4069
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.642

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            4069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2835
_reflns_number_gt                1421
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON'



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(12)
_refine_ls_number_reflns         2835
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2383
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05646(6) -0.03029(5) 0.2592(3) 0.1017(6) Uani 1 1 d . . .
S11 S 0.1034(2) 0.07148(18) 0.4099(8) 0.0894(12) Uani 1 1 d . . .
S13 S 0.00963(15) 0.1187(2) 0.0960(7) 0.0860(12) Uani 1 1 d . . .
C12 C 0.0751(4) 0.1270(5) 0.253(2) 0.054(3) Uani 1 1 d . . .
N14 N 0.1054(4) 0.1787(4) 0.232(2) 0.059(2) Uani 1 1 d . . .
C21 C 0.0830(7) 0.2317(5) 0.106(3) 0.082(4) Uani 1 1 d . . .
H21A H 0.0596 0.2179 -0.0213 0.098 Uiso 1 1 calc R . .
H21B H 0.1172 0.2542 0.0484 0.098 Uiso 1 1 calc R . .
C22 C 0.0453(5) 0.2724(5) 0.245(4) 0.075(4) Uani 1 1 d . . .
C27 C 0.0399(7) 0.3305(6) 0.162(3) 0.096(6) Uani 1 1 d . . .
H27 H 0.0590 0.3422 0.0302 0.115 Uiso 1 1 calc R . .
N26 N 0.0045(7) 0.3708(8) 0.284(6) 0.159(9) Uani 1 1 d . . .
C25 C -0.0202(8) 0.3536(10) 0.479(5) 0.119(8) Uani 1 1 d . . .
H25 H -0.0424 0.3815 0.5613 0.143 Uiso 1 1 calc R . .
C24 C -0.0139(7) 0.2963(10) 0.562(3) 0.109(6) Uani 1 1 d . . .
H24 H -0.0325 0.2848 0.6944 0.130 Uiso 1 1 calc R . .
C23 C 0.0201(6) 0.2570(7) 0.445(3) 0.078(4) Uani 1 1 d . . .
H23 H 0.0265 0.2186 0.5019 0.093 Uiso 1 1 calc R . .
C31 C 0.1592(6) 0.1878(7) 0.364(3) 0.090(5) Uani 1 1 d . . .
H31A H 0.1576 0.1627 0.4969 0.108 Uiso 1 1 calc R . .
H31B H 0.1615 0.2295 0.4115 0.108 Uiso 1 1 calc R . .
C32 C 0.2146(4) 0.1720(4) 0.228(3) 0.054(3) Uani 1 1 d . . .
C37 C 0.2700(5) 0.1887(6) 0.315(2) 0.070(4) Uani 1 1 d . . .
H37 H 0.2696 0.2106 0.4476 0.084 Uiso 1 1 calc R . .
N36 N 0.3228(6) 0.1767(7) 0.228(4) 0.111(5) Uani 1 1 d . . .
C35 C 0.3228(7) 0.1441(7) 0.040(4) 0.101(7) Uani 1 1 d . . .
H35 H 0.3596 0.1340 -0.0245 0.121 Uiso 1 1 calc R . .
C34 C 0.2700(8) 0.1243(6) -0.065(2) 0.082(5) Uani 1 1 d . . .
H34 H 0.2713 0.1016 -0.1965 0.098 Uiso 1 1 calc R . .
C33 C 0.2153(6) 0.1400(6) 0.035(2) 0.069(4) Uani 1 1 d . . .
H33 H 0.1792 0.1284 -0.0309 0.083 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S13 2.572(4) 3 ?
Ag1 S11 2.578(4) 3_556 ?
Ag1 S13 2.637(4) 2 ?
Ag1 S11 2.646(5) . ?
Ag1 Ag1 2.845(3) 2 ?
S11 C12 1.669(13) . ?
S11 Ag1 2.578(4) 4_556 ?
S13 C12 1.740(12) . ?
S13 Ag1 2.572(4) 4 ?
S13 Ag1 2.637(4) 2 ?
C12 N14 1.336(13) . ?
N14 C31 1.446(17) . ?
N14 C21 1.483(16) . ?
C21 C22 1.484(19) . ?
C22 C23 1.36(2) . ?
C22 C27 1.39(2) . ?
C27 N26 1.40(3) . ?
N26 C25 1.34(3) . ?
C25 C24 1.37(3) . ?
C24 C23 1.35(2) . ?
C31 C32 1.516(17) . ?
C32 C33 1.351(18) . ?
C32 C37 1.387(16) . ?
C37 N36 1.307(19) . ?
N36 C35 1.34(3) . ?
C35 C34 1.40(2) . ?
C34 C33 1.399(19) . ?

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
S13 Ag1 S11 132.41(15) 3 3_556 ?
S13 Ag1 S13 97.28(8) 3 2 ?
S11 Ag1 S13 83.49(12) 3_556 2 ?
S13 Ag1 S11 85.22(12) 3 . ?
S11 Ag1 S11 103.07(8) 3_556 . ?
S13 Ag1 S11 168.62(12) 2 . ?
S13 Ag1 Ag1 112.89(10) 3 2 ?
S11 Ag1 Ag1 114.31(10) 3_556 2 ?
S13 Ag1 Ag1 82.03(9) 2 2 ?
S11 Ag1 Ag1 86.76(9) . 2 ?
C12 S11 Ag1 106.7(4) . 4_556 ?
C12 S11 Ag1 106.9(4) . . ?
Ag1 S11 Ag1 84.38(13) 4_556 . ?
C12 S13 Ag1 110.7(4) . 4 ?
C12 S13 Ag1 110.1(4) . 2 ?
Ag1 S13 Ag1 90.26(13) 4 2 ?
N14 C12 S11 119.9(9) . . ?
N14 C12 S13 117.3(9) . . ?
S11 C12 S13 122.6(7) . . ?
C12 N14 C31 118.9(11) . . ?
C12 N14 C21 124.2(10) . . ?
C31 N14 C21 116.2(11) . . ?
N14 C21 C22 112.8(13) . . ?
C23 C22 C27 120.6(14) . . ?
C23 C22 C21 124.7(12) . . ?
C27 C22 C21 114.6(17) . . ?
C22 C27 N26 117.2(19) . . ?
C25 N26 C27 120.1(19) . . ?
N26 C25 C24 122.1(19) . . ?
C23 C24 C25 118(2) . . ?
C24 C23 C22 121.5(15) . . ?
N14 C31 C32 110.2(12) . . ?
C33 C32 C37 116.6(12) . . ?
C33 C32 C31 126.0(11) . . ?
C37 C32 C31 117.2(13) . . ?
N36 C37 C32 126.4(16) . . ?
C37 N36 C35 116.2(16) . . ?
N36 C35 C34 123.2(15) . . ?
C33 C34 C35 117.0(15) . . ?
C32 C33 C34 120.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 934752'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 Ag2 N4 P2 S4'
_chemical_formula_weight         1287.04

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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.3502(5)
_cell_length_b                   17.4738(10)
_cell_length_c                   17.3742(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.395(5)
_cell_angle_gamma                90.00
_cell_volume                     2838.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16299
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a


_diffrn_reflns_number            16299
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7925
_reflns_number_gt                6090
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7925
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.45592(2) 0.079274(13) 0.021103(13) 0.02014(7) Uani 1 1 d . . .
S11 S 0.73200(7) 0.03286(4) -0.00410(4) 0.01818(15) Uani 1 1 d . . .
S13 S 0.53944(7) 0.10613(4) -0.11936(4) 0.02048(16) Uani 1 1 d . . .
P1 P 0.42425(7) 0.16529(4) 0.12834(5) 0.01726(15) Uani 1 1 d . . .
C12 C 0.7070(3) 0.07593(16) -0.09305(17) 0.0174(6) Uani 1 1 d . . .
C21 C 0.9667(3) 0.07515(17) -0.11431(18) 0.0209(6) Uani 1 1 d . . .
H21A H 1.0219 0.0543 -0.1565 0.025 Uiso 1 1 calc R . .
H21B H 0.9683 0.0382 -0.0726 0.025 Uiso 1 1 calc R . .
C22 C 1.0348(3) 0.14882(18) -0.08728(18) 0.0213(6) Uani 1 1 d . . .
C23 C 1.1805(3) 0.16054(19) -0.0984(2) 0.0276(7) Uani 1 1 d . . .
H23 H 1.2352 0.1237 -0.1232 0.033 Uiso 1 1 calc R . .
C25 C 1.1622(4) 0.2826(2) -0.0363(2) 0.0383(9) Uani 1 1 d . . .
H25 H 1.2057 0.3272 -0.0187 0.046 Uiso 1 1 calc R . .
C24 C 1.2434(3) 0.2276(2) -0.0721(2) 0.0431(11) Uani 0.67(3) 1 d P . .
H24 H 1.3409 0.2354 -0.0788 0.052 Uiso 0.67(3) 1 calc PR . .
N26 N 1.0172(3) 0.27247(19) -0.02619(19) 0.0412(9) Uani 0.67(3) 1 d P . .
N24 N 1.2434(3) 0.2276(2) -0.0721(2) 0.0431(11) Uani 0.33(3) 1 d P . .
C26 C 1.0172(3) 0.27247(19) -0.02619(19) 0.0412(9) Uani 0.33(3) 1 d P . .
H26 H 0.9622 0.3101 -0.0028 0.049 Uiso 0.33(3) 1 calc PR . .
C27 C 0.9562(3) 0.20559(18) -0.05151(19) 0.0249(7) Uani 1 1 d . . .
H27 H 0.8587 0.1981 -0.0444 0.030 Uiso 1 1 calc R . .
C31 C 0.8061(3) 0.12502(17) -0.21545(17) 0.0211(6) Uani 1 1 d . . .
H31A H 0.8637 0.1712 -0.2152 0.025 Uiso 1 1 calc R . .
H31B H 0.7073 0.1398 -0.2242 0.025 Uiso 1 1 calc R . .
C32 C 0.8537(3) 0.07411(18) -0.27953(18) 0.0225(6) Uani 1 1 d . . .
C33 C 0.7884(4) 0.0045(2) -0.2928(2) 0.0348(8) Uani 1 1 d . . .
H33 H 0.7161 -0.0123 -0.2605 0.042 Uiso 1 1 calc R . .
C34 C 0.8302(4) -0.0398(2) -0.3538(2) 0.0454(10) Uani 1 1 d . . .
H34 H 0.7859 -0.0865 -0.3635 0.054 Uiso 1 1 calc R . .
C35 C 0.9394(4) -0.0142(2) -0.4005(2) 0.0484(10) Uani 1 1 d . . .
H35 H 0.9679 -0.0444 -0.4417 0.058 Uiso 1 1 calc R . .
C36 C 1.0046(4) 0.0523(2) -0.3885(2) 0.0379(9) Uani 1 1 d . . .
H36 H 1.0778 0.0685 -0.4206 0.045 Uiso 1 1 calc R . .
C37 C 0.9623(3) 0.0958(2) -0.3287(2) 0.0354(8) Uani 1 1 d . . .
H37 H 1.0081 0.1423 -0.3201 0.042 Uiso 1 1 calc R . .
C71 C 0.4736(3) 0.26348(18) 0.10672(17) 0.0221(6) Uani 1 1 d . . .
C72 C 0.3815(4) 0.32524(19) 0.1112(2) 0.0352(8) Uani 1 1 d . . .
H72 H 0.2895 0.3183 0.1299 0.042 Uiso 1 1 calc R . .
C73 C 0.4255(5) 0.3975(2) 0.0878(2) 0.0503(11) Uani 1 1 d . . .
H73 H 0.3615 0.4382 0.0898 0.060 Uiso 1 1 calc R . .
C74 C 0.5594(5) 0.4095(2) 0.0624(2) 0.0546(12) Uani 1 1 d . . .
H74 H 0.5885 0.4583 0.0477 0.065 Uiso 1 1 calc R . .
C75 C 0.6526(4) 0.3489(3) 0.0583(2) 0.0533(12) Uani 1 1 d . . .
H75 H 0.7452 0.3570 0.0409 0.064 Uiso 1 1 calc R . .
C76 C 0.6111(3) 0.2762(2) 0.0798(2) 0.0386(9) Uani 1 1 d . . .
H76 H 0.6753 0.2357 0.0761 0.046 Uiso 1 1 calc R . .
N14 N 0.8186(2) 0.08713(14) -0.13991(14) 0.0183(5) Uani 1 1 d . . .
C51 C 0.5328(3) 0.14431(17) 0.21364(17) 0.0194(6) Uani 1 1 d . . .
C52 C 0.5569(3) 0.19740(18) 0.27225(18) 0.0218(6) Uani 1 1 d . . .
H52 H 0.5202 0.2467 0.2676 0.026 Uiso 1 1 calc R . .
C53 C 0.6351(3) 0.17750(19) 0.33752(19) 0.0260(7) Uani 1 1 d . . .
H53 H 0.6490 0.2130 0.3767 0.031 Uiso 1 1 calc R . .
C54 C 0.6919(3) 0.1052(2) 0.3441(2) 0.0321(8) Uani 1 1 d . . .
H54 H 0.7440 0.0919 0.3878 0.039 Uiso 1 1 calc R . .
C55 C 0.6719(3) 0.0524(2) 0.2860(2) 0.0324(8) Uani 1 1 d . . .
H55 H 0.7122 0.0039 0.2902 0.039 Uiso 1 1 calc R . .
C56 C 0.5916(3) 0.07163(18) 0.22099(19) 0.0248(7) Uani 1 1 d . . .
H56 H 0.5773 0.0356 0.1823 0.030 Uiso 1 1 calc R . .
C61 C 0.2407(3) 0.16947(16) 0.16278(17) 0.0183(6) Uani 1 1 d . . .
C62 C 0.2025(3) 0.20166(17) 0.23247(18) 0.0231(7) Uani 1 1 d . . .
H62 H 0.2723 0.2230 0.2642 0.028 Uiso 1 1 calc R . .
C63 C 0.0604(3) 0.20216(18) 0.25512(18) 0.0248(7) Uani 1 1 d . . .
H63 H 0.0353 0.2230 0.3024 0.030 Uiso 1 1 calc R . .
C64 C -0.0439(3) 0.17154(17) 0.20712(19) 0.0245(7) Uani 1 1 d . . .
H64 H -0.1393 0.1727 0.2219 0.029 Uiso 1 1 calc R . .
C65 C -0.0069(3) 0.13965(18) 0.13805(19) 0.0241(7) Uani 1 1 d . . .
H65 H -0.0772 0.1191 0.1061 0.029 Uiso 1 1 calc R . .
C66 C 0.1348(3) 0.13793(17) 0.11574(18) 0.0213(6) Uani 1 1 d . . .
H66 H 0.1595 0.1156 0.0691 0.026 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4136(8) . ?
Ag1 S13 2.6101(8) . ?
Ag1 S11 2.6470(7) 3_655 ?
Ag1 S11 2.7439(7) . ?
Ag1 Ag1 2.9834(5) 3_655 ?
S11 C12 1.733(3) . ?
S11 Ag1 2.6470(7) 3_655 ?
S13 C12 1.712(3) . ?
P1 C61 1.823(3) . ?
P1 C71 1.817(3) . ?
P1 C51 1.827(3) . ?
C12 N14 1.342(3) . ?
C21 N14 1.467(3) . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.385(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.386(5) . ?
C23 H23 0.9300 . ?
C25 C24 1.376(5) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 N14 1.474(4) . ?
C31 C32 1.495(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.379(4) . ?
C32 C37 1.385(4) . ?
C33 C34 1.371(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.327(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.349(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C71 C72 1.383(4) . ?
C71 C76 1.389(4) . ?
C72 C73 1.390(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.348(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.373(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.380(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C51 C56 1.390(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.389(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.384(4) . ?
C61 C66 1.394(4) . ?
C62 C63 1.388(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.370(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.383(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
P1 Ag1 S13 130.46(3) . . ?
P1 Ag1 S11 117.53(2) . 3_655 ?
S13 Ag1 S11 103.38(2) . 3_655 ?
P1 Ag1 S11 115.33(2) . . ?
S13 Ag1 S11 67.42(2) . . ?
S11 Ag1 S11 112.823(17) 3_655 . ?
P1 Ag1 Ag1 143.47(2) . 3_655 ?
S13 Ag1 Ag1 81.50(2) . 3_655 ?
S11 Ag1 Ag1 57.962(17) 3_655 3_655 ?
S11 Ag1 Ag1 54.860(16) . 3_655 ?
C12 S11 Ag1 97.84(9) . 3_655 ?
C12 S11 Ag1 83.83(9) . . ?
Ag1 S11 Ag1 67.177(17) 3_655 . ?
C12 S13 Ag1 88.51(10) . . ?
C61 P1 C71 105.73(13) . . ?
C61 P1 C51 105.10(13) . . ?
C71 P1 C51 102.51(13) . . ?
C61 P1 Ag1 113.53(10) . . ?
C71 P1 Ag1 113.32(10) . . ?
C51 P1 Ag1 115.51(10) . . ?
N14 C12 S13 120.4(2) . . ?
N14 C12 S11 120.2(2) . . ?
S13 C12 S11 119.31(16) . . ?
N14 C21 C22 111.6(2) . . ?
N14 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N14 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 C21 121.8(2) . . ?
C23 C22 C21 119.6(3) . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C27 C26 C25 118.4(3) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C22 122.3(3) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
N14 C31 C32 111.9(2) . . ?
N14 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N14 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C37 117.6(3) . . ?
C33 C32 C31 121.0(3) . . ?
C37 C32 C31 121.3(3) . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 118.5(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C32 122.8(3) . . ?
C36 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C72 C71 C76 118.2(3) . . ?
C72 C71 P1 124.5(2) . . ?
C76 C71 P1 117.3(3) . . ?
C71 C72 C73 120.5(3) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 121.0(4) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C73 C74 C75 119.2(4) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 121.1(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 120.0(4) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C12 N14 C21 122.1(2) . . ?
C12 N14 C31 123.3(2) . . ?
C21 N14 C31 113.8(2) . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 P1 118.4(2) . . ?
C52 C51 P1 123.0(2) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.4(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 119.2(2) . . ?
C62 C61 P1 123.5(2) . . ?
C66 C61 P1 117.3(2) . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 989805'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H54 Ag2 N6 P2 S4'
_chemical_formula_weight         1289.04

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.3011(3)
_cell_length_b                   17.7718(7)
_cell_length_c                   17.3865(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.886(3)
_cell_angle_gamma                90.00
_cell_volume                     2873.60(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22740
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            22740
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6479
_reflns_number_gt                4208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0333P)²+1.7003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6479
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.04170(3) 1.078490(18) -0.02329(2) 0.04495(12) Uani 1 1 d . . .
S11 S 0.03915(10) 1.10342(6) 0.11996(6) 0.0426(3) Uani 1 1 d . . .
S13 S 0.23308(10) 1.03306(6) 0.00663(6) 0.0364(2) Uani 1 1 d . . .
N14 N 0.3205(3) 1.08665(18) 0.14278(18) 0.0352(8) Uani 1 1 d . . .
P1 P -0.07956(10) 1.16425(6) -0.12925(6) 0.0336(2) Uani 1 1 d . . .
C12 C 0.2081(4) 1.0750(2) 0.0955(2) 0.0309(8) Uani 1 1 d . . .
C21 C 0.3079(4) 1.1217(2) 0.2187(2) 0.0430(10) Uani 1 1 d . . .
H21A H 0.2079 1.1342 0.2274 0.052 Uiso 1 1 calc R . .
H21B H 0.3627 1.1681 0.2197 0.052 Uiso 1 1 calc R . .
C22 C 0.3605(4) 1.0716(2) 0.2819(2) 0.0417(10) Uani 1 1 d . . .
C23 C 0.2935(6) 1.0044(3) 0.2968(3) 0.0717(15) Uani 1 1 d . . .
H23 H 0.2155 0.9890 0.2666 0.086 Uiso 1 1 calc R . .
C24 C 0.3421(9) 0.9604(4) 0.3561(4) 0.098(2) Uani 1 1 d . . .
H24 H 0.2972 0.9150 0.3672 0.117 Uiso 1 1 calc R . .
C25 C 0.4567(9) 0.9842(4) 0.3983(4) 0.095(2) Uani 1 1 d . . .
H25 H 0.4904 0.9529 0.4375 0.115 Uiso 1 1 calc R . .
N26 N 0.5243(6) 1.0491(4) 0.3876(3) 0.0964(16) Uani 1 1 d . . .
C27 C 0.4729(6) 1.0909(3) 0.3288(3) 0.0725(16) Uani 1 1 d . . .
H27 H 0.5179 1.1366 0.3194 0.087 Uiso 1 1 calc R . .
C31 C 0.4695(4) 1.0780(2) 0.1170(2) 0.0437(10) Uani 1 1 d . . .
H31A H 0.4721 1.0414 0.0756 0.052 Uiso 1 1 calc R . .
H31B H 0.5286 1.0590 0.1592 0.052 Uiso 1 1 calc R . .
C32 C 0.5301(4) 1.1513(2) 0.0894(2) 0.0416(10) Uani 1 1 d . . .
C33 C 0.6751(5) 1.1658(3) 0.0957(3) 0.0584(13) Uani 1 1 d . . .
H33 H 0.7368 1.1313 0.1192 0.070 Uiso 1 1 calc R . .
C34 C 0.7279(5) 1.2327(4) 0.0664(3) 0.0717(17) Uani 1 1 d . . .
H34 H 0.8257 1.2435 0.0690 0.086 Uiso 1 1 calc R . .
C35 C 0.6333(7) 1.2825(3) 0.0335(3) 0.0770(19) Uani 1 1 d . . .
H35 H 0.6702 1.3271 0.0140 0.092 Uiso 1 1 calc R . .
N36 N 0.4926(5) 1.2715(2) 0.0275(2) 0.0663(12) Uani 1 1 d . . .
C37 C 0.4451(5) 1.2059(3) 0.0548(3) 0.0490(11) Uani 1 1 d . . .
H37 H 0.3471 1.1962 0.0502 0.059 Uiso 1 1 calc R . .
C41 C -0.2661(4) 1.1685(2) -0.1628(2) 0.0324(9) Uani 1 1 d . . .
C42 C -0.3702(4) 1.1375(2) -0.1158(2) 0.0413(10) Uani 1 1 d . . .
H42 H -0.3430 1.1155 -0.0693 0.050 Uiso 1 1 calc R . .
C43 C -0.5130(4) 1.1392(3) -0.1374(3) 0.0490(12) Uani 1 1 d . . .
H43 H -0.5819 1.1191 -0.1050 0.059 Uiso 1 1 calc R . .
C44 C -0.5542(4) 1.1700(3) -0.2060(3) 0.0493(11) Uani 1 1 d . . .
H44 H -0.6509 1.1709 -0.2204 0.059 Uiso 1 1 calc R . .
C45 C -0.4530(5) 1.1998(3) -0.2536(3) 0.0516(12) Uani 1 1 d . . .
H45 H -0.4809 1.2202 -0.3008 0.062 Uiso 1 1 calc R . .
C46 C -0.3095(4) 1.1995(2) -0.2317(2) 0.0457(11) Uani 1 1 d . . .
H46 H -0.2416 1.2205 -0.2640 0.055 Uiso 1 1 calc R . .
C51 C 0.0232(4) 1.1451(2) -0.2155(2) 0.0352(9) Uani 1 1 d . . .
C52 C 0.0785(5) 1.0733(3) -0.2249(3) 0.0521(12) Uani 1 1 d . . .
H52 H 0.0649 1.0371 -0.1871 0.062 Uiso 1 1 calc R . .
C53 C 0.1540(6) 1.0552(3) -0.2903(3) 0.0694(15) Uani 1 1 d . . .
H53 H 0.1918 1.0072 -0.2961 0.083 Uiso 1 1 calc R . .
C54 C 0.1731(6) 1.1075(4) -0.3463(3) 0.0685(15) Uani 1 1 d . . .
H54 H 0.2228 1.0947 -0.3904 0.082 Uiso 1 1 calc R . .
C55 C 0.1198(5) 1.1789(3) -0.3381(3) 0.0572(13) Uani 1 1 d . . .
H55 H 0.1325 1.2144 -0.3768 0.069 Uiso 1 1 calc R . .
C56 C 0.0471(4) 1.1980(3) -0.2724(3) 0.0453(11) Uani 1 1 d . . .
H56 H 0.0138 1.2469 -0.2661 0.054 Uiso 1 1 calc R . .
C61 C -0.0278(4) 1.2603(2) -0.1063(2) 0.0363(9) Uani 1 1 d . . .
C62 C -0.1209(5) 1.3207(2) -0.1071(3) 0.0514(12) Uani 1 1 d . . .
H62 H -0.2156 1.3139 -0.1236 0.062 Uiso 1 1 calc R . .
C63 C -0.0749(7) 1.3913(3) -0.0836(3) 0.0718(16) Uani 1 1 d . . .
H63 H -0.1390 1.4314 -0.0838 0.086 Uiso 1 1 calc R . .
C64 C 0.0641(8) 1.4021(3) -0.0601(3) 0.0765(17) Uani 1 1 d . . .
H64 H 0.0949 1.4496 -0.0446 0.092 Uiso 1 1 calc R . .
C65 C 0.1579(6) 1.3430(3) -0.0594(3) 0.0691(15) Uani 1 1 d . . .
H65 H 0.2531 1.3506 -0.0443 0.083 Uiso 1 1 calc R . .
C66 C 0.1127(5) 1.2726(3) -0.0808(3) 0.0515(12) Uani 1 1 d . . .
H66 H 0.1768 1.2325 -0.0782 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4126(10) . ?
Ag1 S11 2.6280(11) . ?
Ag1 S13 2.6830(10) 3_575 ?
Ag1 S13 2.7227(11) . ?
Ag1 Ag1 3.0035(6) 3_575 ?
S11 C12 1.711(4) . ?
S13 C12 1.734(4) . ?
S13 Ag1 2.6830(10) 3_575 ?
N14 C12 1.336(5) . ?
N14 C21 1.466(5) . ?
N14 C31 1.471(5) . ?
P1 C61 1.816(4) . ?
P1 C41 1.823(4) . ?
P1 C51 1.823(4) . ?
C21 C22 1.491(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.358(6) . ?
C22 C23 1.373(6) . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.352(9) . ?
C24 H24 0.9300 . ?
C25 N26 1.330(8) . ?
C25 H25 0.9300 . ?
N26 C27 1.345(7) . ?
C27 H27 0.9300 . ?
C31 C32 1.501(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.376(5) . ?
C32 C37 1.384(6) . ?
C33 C34 1.387(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(8) . ?
C34 H34 0.9300 . ?
C35 N36 1.326(7) . ?
C35 H35 0.9300 . ?
N36 C37 1.336(6) . ?
C37 H37 0.9300 . ?
C41 C46 1.375(5) . ?
C41 C42 1.390(5) . ?
C42 C43 1.376(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.361(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.370(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.385(5) . ?
C51 C52 1.386(5) . ?
C52 C53 1.384(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.378(6) . ?
C61 C66 1.391(5) . ?
C62 C63 1.386(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.370(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?

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
P1 Ag1 S11 130.80(4) . . ?
P1 Ag1 S13 117.38(4) . 3_575 ?
S11 Ag1 S13 101.70(3) . 3_575 ?
P1 Ag1 S13 117.30(3) . . ?
S11 Ag1 S13 67.35(3) . . ?
S13 Ag1 S13 112.50(3) 3_575 . ?
P1 Ag1 Ag1 145.76(3) . 3_575 ?
S11 Ag1 Ag1 80.34(3) . 3_575 ?
S13 Ag1 Ag1 56.88(2) 3_575 3_575 ?
S13 Ag1 Ag1 55.62(2) . 3_575 ?
C12 S11 Ag1 87.99(13) . . ?
C12 S13 Ag1 97.06(12) . 3_575 ?
C12 S13 Ag1 84.53(13) . . ?
Ag1 S13 Ag1 67.50(3) 3_575 . ?
C12 N14 C21 123.2(3) . . ?
C12 N14 C31 121.8(3) . . ?
C21 N14 C31 114.1(3) . . ?
C61 P1 C41 106.20(18) . . ?
C61 P1 C51 102.49(17) . . ?
C41 P1 C51 104.67(18) . . ?
C61 P1 Ag1 113.01(13) . . ?
C41 P1 Ag1 113.39(13) . . ?
C51 P1 Ag1 115.97(13) . . ?
N14 C12 S11 120.9(3) . . ?
N14 C12 S13 120.1(3) . . ?
S11 C12 S13 119.0(2) . . ?
N14 C21 C22 112.4(3) . . ?
N14 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N14 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 117.0(5) . . ?
C27 C22 C21 122.2(4) . . ?
C23 C22 C21 120.8(4) . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N26 C25 C24 124.5(6) . . ?
N26 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
C25 N26 C27 115.0(5) . . ?
N26 C27 C22 125.3(5) . . ?
N26 C27 H27 117.3 . . ?
C22 C27 H27 117.3 . . ?
N14 C31 C32 111.5(3) . . ?
N14 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N14 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 117.1(4) . . ?
C33 C32 C31 120.7(4) . . ?
C37 C32 C31 122.2(4) . . ?
C32 C33 C34 118.9(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N36 C35 C34 124.5(5) . . ?
N36 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C35 N36 C37 115.6(5) . . ?
N36 C37 C32 125.2(4) . . ?
N36 C37 H37 117.4 . . ?
C32 C37 H37 117.4 . . ?
C46 C41 C42 118.2(4) . . ?
C46 C41 P1 124.1(3) . . ?
C42 C41 P1 117.7(3) . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.7(4) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C56 C51 C52 118.5(4) . . ?
C56 C51 P1 123.5(3) . . ?
C52 C51 P1 118.0(3) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 119.7(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 120.7(4) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C62 C61 C66 117.9(4) . . ?
C62 C61 P1 124.4(3) . . ?
C66 C61 P1 117.5(3) . . ?
C61 C62 C63 120.7(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.8(5) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.8(5) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 934753'
