# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1056425'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H39 Ag N2 P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         853.72

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.7874(4)
_cell_length_b                   17.9105(5)
_cell_length_c                   14.6394(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3877.24(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8495
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.89
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752

_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_monochromator  graphite

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

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            75465
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             6198
_reflns_number_gt                4677
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0915
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         6198
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+8.5308P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.582
_refine_diff_density_min         -0.595
_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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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 1.0 0.29542(2) 0.25 0.01376(6) Uani d T P S 1 . .
C C1 0.96054(16) 0.17069(13) 0.43857(16) 0.0139(4) Uani d . . . 1 . .
C C2 0.98078(16) 0.10960(14) 0.49416(17) 0.0175(5) Uani d . . . 1 . .
H H2 1.0421 0.0982 0.5077 0.021 Uiso calc U . R 1 . .
C C3 0.91220(17) 0.06537(14) 0.52993(18) 0.0191(5) Uani d . . . 1 . .
H H3 0.9266 0.0243 0.5683 0.023 Uiso calc U . R 1 . .
C C4 0.82264(17) 0.08122(14) 0.50953(17) 0.0186(5) Uani d . . . 1 . .
H H4 0.7757 0.0511 0.534 0.022 Uiso calc U . R 1 . .
C C5 0.80186(17) 0.14104(15) 0.45350(19) 0.0212(5) Uani d . . . 1 . .
H H5 0.7405 0.1516 0.4391 0.025 Uiso calc U . R 1 . .
C C6 0.87007(16) 0.18557(14) 0.41825(18) 0.0178(5) Uani d . . . 1 . .
H H6 0.8551 0.2266 0.3799 0.021 Uiso calc U . R 1 . .
C C7 1.14951(15) 0.17803(13) 0.39332(16) 0.0136(4) Uani d . . . 1 . .
C C8 1.16285(18) 0.13054(15) 0.31918(18) 0.0216(5) Uani d . . . 1 . .
H H8 1.1172 0.1263 0.2739 0.026 Uiso calc U . R 1 . .
C C9 1.24197(19) 0.08927(17) 0.3105(2) 0.0273(6) Uani d . . . 1 . .
H H9 1.2498 0.0569 0.2597 0.033 Uiso calc U . R 1 . .
C C10 1.30918(18) 0.09511(16) 0.37554(19) 0.0238(6) Uani d . . . 1 . .
H H10 1.3635 0.0672 0.3694 0.029 Uiso calc U . R 1 . .
C C11 1.29700(19) 0.14179(17) 0.4497(2) 0.0266(6) Uani d . . . 1 . .
H H11 1.3431 0.146 0.4946 0.032 Uiso calc U . R 1 . .
C C12 1.21737(17) 0.18270(15) 0.45877(18) 0.0206(5) Uani d . . . 1 . .
H H12 1.2094 0.2142 0.5104 0.025 Uiso calc U . R 1 . .
C C13 1.06065(15) 0.30073(13) 0.48653(16) 0.0135(4) Uani d . . . 1 . .
C C14 1.05936(17) 0.27905(14) 0.57860(17) 0.0178(5) Uani d . . . 1 . .
H H14 1.0522 0.2279 0.5941 0.021 Uiso calc U . R 1 . .
C C15 1.06851(17) 0.33211(15) 0.64705(17) 0.0201(5) Uani d . . . 1 . .
H H15 1.0691 0.3169 0.7092 0.024 Uiso calc U . R 1 . .
C C16 1.07678(17) 0.40727(15) 0.62525(18) 0.0199(5) Uani d . . . 1 . .
H H16 1.0813 0.4436 0.6724 0.024 Uiso calc U . R 1 . .
C C17 1.07845(16) 0.42911(14) 0.53438(18) 0.0182(5) Uani d . . . 1 . .
H H17 1.0846 0.4804 0.5193 0.022 Uiso calc U . R 1 . .
C C18 1.07117(15) 0.37598(13) 0.46505(17) 0.0152(4) Uani d . . . 1 . .
H H18 1.0734 0.3912 0.4029 0.018 Uiso calc U . R 1 . .
C C19 0.77627(16) 0.38414(13) 0.29173(16) 0.0150(4) Uani d . . . 1 . .
C C20 0.73949(17) 0.32935(14) 0.23385(17) 0.0181(5) Uani d . . . 1 . .
H H20 0.7783 0.2946 0.2044 0.022 Uiso calc U . R 1 . .
C C21 0.64769(18) 0.32585(16) 0.21959(19) 0.0226(5) Uani d . . . 1 . .
H H21 0.6247 0.2889 0.1793 0.027 Uiso calc U . R 1 . .
C C22 0.62254(17) 0.42507(15) 0.31623(18) 0.0212(5) Uani d . . . 1 . .
H H22 0.5816 0.4587 0.3446 0.025 Uiso calc U . R 1 . .
C C23 0.71318(17) 0.43230(14) 0.33427(18) 0.0185(5) Uani d . . . 1 . .
H H23 0.7336 0.4697 0.3754 0.022 Uiso calc U . R 1 . .
N N1 0.58923(15) 0.37262(14) 0.26038(16) 0.0229(5) Uani d . . . 1 . .
P P1 1.04635(4) 0.23394(3) 0.39329(4) 0.01205(11) Uani d . . . 1 . .
S S1 0.88967(4) 0.39630(4) 0.31126(5) 0.01948(13) Uani d . . . 1 . .
H H1N 0.538(4) 0.373(3) 0.257(4) 0.014(15) Uiso d . P . 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 P1 . 2.4663(6) ?
Ag1 P1 3_755 2.4663(6) ?
Ag1 S1 . 2.5943(6) ?
Ag1 S1 3_755 2.5943(6) ?
C1 C2 . 1.396(3) ?
C1 C6 . 1.396(3) ?
C1 P1 . 1.826(2) ?
C2 C3 . 1.389(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.387(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.390(3) ?
C7 C8 . 1.393(3) ?
C7 P1 . 1.825(2) ?
C8 C9 . 1.390(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.380(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.382(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.393(4) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.393(3) ?
C13 C14 . 1.403(3) ?
C13 P1 . 1.827(2) ?
C14 C15 . 1.388(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.389(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.387(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.395(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.406(3) ?
C19 C23 . 1.415(3) ?
C19 S1 . 1.715(2) ?
C20 C21 . 1.375(4) ?
C20 H20 . 0.95 ?
C21 N1 . 1.344(4) ?
C21 H21 . 0.95 ?
C22 N1 . 1.339(4) ?
C22 C23 . 1.372(4) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
N1 H1N . 0.77(5) ?

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
P1 Ag1 P1 . 3_755 126.97(3) ?
P1 Ag1 S1 . . 101.05(2) ?
P1 Ag1 S1 3_755 . 115.48(2) ?
P1 Ag1 S1 . 3_755 115.48(2) ?
P1 Ag1 S1 3_755 3_755 101.05(2) ?
S1 Ag1 S1 . 3_755 91.71(3) ?
C2 C1 C6 . . 118.6(2) ?
C2 C1 P1 . . 123.30(18) ?
C6 C1 P1 . . 118.05(18) ?
C3 C2 C1 . . 120.7(2) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C4 C3 C2 . . 119.9(2) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 119.9(2) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 120.6(2) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
C12 C7 C8 . . 118.1(2) ?
C12 C7 P1 . . 124.80(19) ?
C8 C7 P1 . . 116.95(18) ?
C9 C8 C7 . . 121.0(2) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C10 C9 C8 . . 120.2(3) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C9 C10 C11 . . 119.6(2) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 120.2(3) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 120.8(2) ?
C7 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C18 C13 C14 . . 119.1(2) ?
C18 C13 P1 . . 118.55(18) ?
C14 C13 P1 . . 122.34(19) ?
C15 C14 C13 . . 120.2(2) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.4(2) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C17 C16 C15 . . 119.7(2) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.3(2) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C13 C18 C17 . . 120.3(2) ?
C13 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C23 . . 115.8(2) ?
C20 C19 S1 . . 124.57(19) ?
C23 C19 S1 . . 119.60(19) ?
C21 C20 C19 . . 120.4(2) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
N1 C21 C20 . . 122.6(3) ?
N1 C21 H21 . . 118.7 ?
C20 C21 H21 . . 118.7 ?
N1 C22 C23 . . 122.9(2) ?
N1 C22 H22 . . 118.6 ?
C23 C22 H22 . . 118.6 ?
C22 C23 C19 . . 120.1(2) ?
C22 C23 H23 . . 119.9 ?
C19 C23 H23 . . 119.9 ?
C22 N1 C21 . . 118.2(2) ?
C22 N1 H1N . . 114.(4) ?
C21 N1 H1N . . 128.(4) ?
C7 P1 C1 . . 103.91(11) ?
C7 P1 C13 . . 105.21(11) ?
C1 P1 C13 . . 102.44(11) ?
C7 P1 Ag1 . . 118.52(8) ?
C1 P1 Ag1 . . 113.12(8) ?
C13 P1 Ag1 . . 112.04(8) ?
C19 S1 Ag1 . . 117.96(9) ?

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

data_goutam5_1
_database_code_depnum_ccdc_archive 'CCDC 1056426'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C41 H34 Ag N P2 S)'
_chemical_formula_sum            'C82 H68 Ag2 N2 P4 S2'
_chemical_formula_weight         1485.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag2 P4 N2 S2 C82 H67'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'

_cell_length_a                   20.4449(5)
_cell_length_b                   20.4449(5)
_cell_length_c                   34.6253(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14473.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.6410
_cell_measurement_theta_min      3.9500
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.5747
_exptl_crystal_size_mid          0.1946
_exptl_crystal_size_min          0.1398
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            11942
_diffrn_reflns_point_group_measured_fraction_full 0.570
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9845
_diffrn_measured_fraction_theta_max 0.5592
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   62.00   1.0000    1.0500
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -97.00  -60.00   1.0000    1.0500
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00   27.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega -157.00 -122.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -82.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   70.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   12.00   65.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   75.00  113.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   71.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   95.00  130.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   16.00   67.00   1.0000    4.1900
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000  -90.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0647385000
_diffrn_orient_matrix_UB_12      0.0348743000
_diffrn_orient_matrix_UB_13      -0.0099646000
_diffrn_orient_matrix_UB_21      0.0374070000
_diffrn_orient_matrix_UB_22      -0.0646360000
_diffrn_orient_matrix_UB_23      0.0057341000
_diffrn_orient_matrix_UB_31      -0.0099214000
_diffrn_orient_matrix_UB_32      -0.0167083000
_diffrn_orient_matrix_UB_33      -0.0429519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.135
_reflns_Friedel_fraction_full    0.141
_reflns_Friedel_fraction_max     0.135
_reflns_number_gt                4710
_reflns_number_total             7691
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_coef       0.000032(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1731P)²+5.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2832
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C42 \\sim C41 \\sim C40: within 1.7A with sigma of 0.03 and sigma for terminal atoms of 0.06
C37 \\sim C38 \\sim C39 \\sim N1: within 1.7A with sigma of 0.03 and sigma for terminal atoms of 0.06
N4 \\sim C84 \\sim C83 \\sim C82: within 1.7A with sigma of 0.03 and sigma for terminal atoms of 0.06
C79 \\sim C80 \\sim C81 \\sim N3: within 1.7A with sigma of 0.03 and sigma for terminal atoms of 0.06
C76 \\sim C75 \\sim C74 \\sim C73 \\sim C78 \\sim C77: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C40 \\sim C41 \\sim C42: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim C38 \\sim C39 \\sim N1 \\sim C39 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C40 \\sim C41 \\sim C42 \\sim N2 \\sim C42 \\sim C41: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C38 \\sim C39 \\sim N1 \\sim C39 \\sim C38 \\sim C37: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C82) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: S1(0.5) S4(0.5) S3(0.5) S2(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C83(H83), C44(H44), C34(H34), C20(H20), C62(H62), C72(H72), C6(H6),
 C66(H66), C68(H68), C76(H76), C35(H35), C77(H77), C80(H80), C70(H70), C22(H22),
  C15(H15), C33(H33), C51(H51), C52(H52), C57(H57), C21(H21), C58(H58),
 C63(H63), C53(H53), C54(H54), C45(H45), C46(H46), C12(H12), C30(H30), C5(H5),
 C2(H2), C56(H56), C39(H39), C38(H38), C64(H64), C3(H3), C84(H84), C59(H59),
 C74(H74), C48(H48), C18(H18), C16(H16), C41(H41), C36(H36), C32(H32), C4(H4),
 C65(H65), C69(H69), C14(H14), C10(H10), C27(H27), C75(H75), C23(H23), C71(H71),
  C78(H78), C50(H50), C28(H28), C8(H8), C17(H17), C11(H11), C60(H60), C47(H47),
 C42(H42), C9(H9), C29(H29), C81(H81), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ag2 Ag 0.00314(5) 0.40050(5) 0.00799(4) 0.0686(5) Uani 1 1 d . . . . .
Ag1 Ag -0.50952(5) 0.09689(5) 0.00334(4) 0.0691(4) Uani 1 1 d . . . . .
P1 P -0.40940(19) 0.16596(19) 0.00167(18) 0.0680(11) Uani 1 1 d . . . . .
P3 P -0.10237(19) 0.34034(19) 0.00470(19) 0.0699(10) Uani 1 1 d . . . . .
P2 P -0.61984(18) 0.14642(17) 0.00485(18) 0.0640(9) Uani 1 1 d . . . . .
P4 P 0.10829(17) 0.34059(17) 0.00765(16) 0.0569(9) Uani 1 1 d . . . . .
C79 C 0.0000 0.5000 0.1042(6) 0.054(5) Uani 1 2 d S TU P . .
C19 C -0.6133(7) 0.2360(6) 0.0111(3) 0.050(3) Uani 1 1 d . . . . .
C25 C -0.6712(8) 0.1239(9) 0.0448(5) 0.062(4) Uani 1 1 d . . . . .
C82 C 0.0000 0.5000 -0.0863(8) 0.074(7) Uani 1 2 d S TU P . .
C37 C -0.5000 0.0000 0.1002(7) 0.062(6) Uani 1 2 d S TU P . .
C61 C 0.0987(7) 0.2529(6) 0.0091(4) 0.051(3) Uani 1 1 d . . . . .
C73 C 0.1589(10) 0.3593(9) -0.0329(5) 0.066(5) Uani 1 1 d . U . . .
C55 C -0.1084(10) 0.2896(11) -0.0383(6) 0.077(5) Uani 1 1 d . U . . .
C26 C -0.6810(10) 0.0557(10) 0.0525(6) 0.089(5) Uani 1 1 d . . . . .
H26 H -0.6599 0.0256 0.0367 0.107 Uiso 1 1 calc R U . . .
N3 N 0.0000 0.5000 0.1814(13) 0.153(14) Uani 1 2 d S TU P . .
C67 C 0.1616(9) 0.3568(8) 0.0479(4) 0.056(4) Uani 1 1 d . . . . .
C83 C 0.0232(11) 0.4453(11) -0.1099(6) 0.096(6) Uani 1 1 d . U . . .
H83 H 0.0407 0.4083 -0.0981 0.116 Uiso 1 1 calc R U . . .
C43 C -0.1165(10) 0.2843(10) 0.0445(6) 0.075(5) Uani 1 1 d . . . . .
C44 C -0.0629(12) 0.2457(13) 0.0578(7) 0.120(9) Uani 1 1 d . . . . .
H44 H -0.0218 0.2501 0.0466 0.144 Uiso 1 1 calc R U . . .
C34 C -0.7434(12) 0.1072(12) -0.1050(6) 0.093(7) Uani 1 1 d . . . . .
H34 H -0.7669 0.0999 -0.1276 0.112 Uiso 1 1 calc R U . . .
C20 C -0.6419(9) 0.2771(9) -0.0190(6) 0.083(5) Uani 1 1 d . . . . .
H20 H -0.6675 0.2592 -0.0385 0.099 Uiso 1 1 calc R U . . .
C62 C 0.0594(10) 0.2261(8) -0.0238(5) 0.083(5) Uani 1 1 d . . . . .
H62 H 0.0441 0.2538 -0.0431 0.100 Uiso 1 1 calc R U . . .
C1 C -0.4021(9) 0.2167(10) 0.0454(6) 0.067(5) Uani 1 1 d . U . . .
C72 C 0.2253(10) 0.3441(9) 0.0500(6) 0.081(5) Uani 1 1 d . . . . .
H72 H 0.2444 0.3235 0.0289 0.098 Uiso 1 1 calc R U . . .
C6 C -0.3814(11) 0.2796(11) 0.0454(6) 0.098(6) Uani 1 1 d . U . . .
H6 H -0.3696 0.2985 0.0220 0.117 Uiso 1 1 calc R U . . .
C66 C 0.1248(8) 0.2107(8) 0.0332(5) 0.069(4) Uani 1 1 d . . . . .
H66 H 0.1538 0.2256 0.0520 0.083 Uiso 1 1 calc R U . . .
C40 C -0.5000 0.0000 -0.0943(10) 0.114(11) Uani 1 2 d S TU P . .
C68 C 0.1329(9) 0.3901(8) 0.0790(4) 0.067(4) Uani 1 1 d . . . . .
H68 H 0.0885 0.4000 0.0789 0.080 Uiso 1 1 calc R U . . .
C76 C 0.2390(13) 0.3966(16) -0.0956(7) 0.110(8) Uani 1 1 d . U . . .
H76 H 0.2668 0.4083 -0.1157 0.132 Uiso 1 1 calc R U . . .
C35 C -0.6762(11) 0.1004(9) -0.1042(6) 0.087(5) Uani 1 1 d . . . . .
H35 H -0.6545 0.0886 -0.1267 0.104 Uiso 1 1 calc R U . . .
C77 C 0.2313(11) 0.3336(13) -0.0875(6) 0.097(6) Uani 1 1 d . U . . .
H77 H 0.2517 0.3022 -0.1028 0.117 Uiso 1 1 calc R U . . .
C31 C -0.6724(11) 0.1312(10) -0.0377(6) 0.083(6) Uani 1 1 d . . . . .
C80 C -0.0175(11) 0.4468(14) 0.1241(7) 0.110(7) Uani 1 1 d . U . . .
H80 H -0.0303 0.4087 0.1115 0.132 Uiso 1 1 calc R U . . .
C70 C 0.2360(13) 0.3891(11) 0.1105(6) 0.092(7) Uani 1 1 d . . . . .
H70 H 0.2607 0.3974 0.1325 0.111 Uiso 1 1 calc R U . . .
S1 S -0.5212(8) -0.0069(7) 0.0494(3) 0.087(5) Uani 0.5 1 d . . P A 1
C22 C -0.5897(11) 0.3696(10) 0.0130(6) 0.091(6) Uani 1 1 d . . . . .
H22 H -0.5817 0.4143 0.0143 0.110 Uiso 1 1 calc R U . . .
C15 C -0.3491(17) 0.2854(11) -0.0884(9) 0.124(10) Uani 1 1 d . . . . .
H15 H -0.3119 0.2911 -0.1035 0.148 Uiso 1 1 calc R U . . .
C33 C -0.7736(11) 0.1249(10) -0.0720(6) 0.091(6) Uani 1 1 d . . . . .
H33 H -0.8190 0.1276 -0.0715 0.109 Uiso 1 1 calc R U . . .
C51 C -0.2395(11) 0.4774(9) 0.0320(7) 0.091(6) Uani 1 1 d . . . . .
H51 H -0.2413 0.5144 0.0476 0.109 Uiso 1 1 calc R U . . .
C52 C -0.2913(10) 0.4595(10) 0.0123(8) 0.108(9) Uani 1 1 d . . . . .
H52 H -0.3307 0.4813 0.0164 0.130 Uiso 1 1 calc R U . . .
C57 C -0.0776(12) 0.2777(12) -0.1051(6) 0.102(6) Uani 1 1 d . U . . .
H57 H -0.0564 0.2926 -0.1272 0.123 Uiso 1 1 calc R U . . .
C7 C -0.3311(8) 0.1231(7) 0.0005(8) 0.079(5) Uani 1 1 d . U . . .
C49 C -0.1788(7) 0.3885(7) 0.0052(9) 0.081(5) Uani 1 1 d . . . . .
C21 C -0.6293(11) 0.3452(10) -0.0174(6) 0.099(6) Uani 1 1 d . . . . .
H21 H -0.6466 0.3733 -0.0359 0.119 Uiso 1 1 calc R U . . .
C58 C -0.1090(14) 0.2152(13) -0.1045(7) 0.107(7) Uani 1 1 d . U . . .
H58 H -0.1111 0.1911 -0.1272 0.128 Uiso 1 1 calc R U . . .
C63 C 0.0465(10) 0.1612(9) -0.0253(6) 0.091(6) Uani 1 1 d . . . . .
H63 H 0.0206 0.1444 -0.0451 0.110 Uiso 1 1 calc R U . . .
C53 C -0.2891(10) 0.4076(12) -0.0152(7) 0.110(7) Uani 1 1 d . . . . .
H53 H -0.3252 0.3973 -0.0303 0.132 Uiso 1 1 calc R U . . .
C54 C -0.2327(10) 0.3742(9) -0.0184(6) 0.087(5) Uani 1 1 d . . . . .
H54 H -0.2294 0.3410 -0.0366 0.105 Uiso 1 1 calc R U . . .
C45 C -0.0729(17) 0.2019(16) 0.0873(10) 0.147(11) Uani 1 1 d . . . . .
H45 H -0.0383 0.1747 0.0942 0.177 Uiso 1 1 calc R U . . .
C46 C -0.127(2) 0.1959(16) 0.1061(10) 0.143(13) Uani 1 1 d . . . . .
H46 H -0.1306 0.1673 0.1269 0.171 Uiso 1 1 calc R U . . .
C12 C -0.3230(10) 0.0751(9) -0.0292(6) 0.088(5) Uani 1 1 d . U . . .
H12 H -0.3572 0.0674 -0.0463 0.105 Uiso 1 1 calc R U . . .
C30 C -0.7043(8) 0.1651(10) 0.0698(5) 0.075(5) Uani 1 1 d . . . . .
H30 H -0.7002 0.2101 0.0666 0.090 Uiso 1 1 calc R U . . .
S4 S -0.0194(6) 0.4946(8) -0.0379(3) 0.075(4) Uani 0.5 1 d . . P B 1
N1 N -0.5000 0.0000 0.1787(8) 0.145(11) Uani 1 2 d S TU P . .
C5 C -0.3774(13) 0.3151(12) 0.0767(6) 0.109(7) Uani 1 1 d . U . . .
H5 H -0.3581 0.3563 0.0756 0.131 Uiso 1 1 calc R U . . .
N4 N 0.0000 0.5000 -0.1704(9) 0.147(11) Uani 1 2 d S TU P . .
C2 C -0.4223(9) 0.1886(10) 0.0795(5) 0.080(5) Uani 1 1 d . U . . .
H2 H -0.4375 0.1457 0.0803 0.096 Uiso 1 1 calc R U . . .
C56 C -0.0799(10) 0.3142(11) -0.0728(6) 0.095(6) Uani 1 1 d . U . . .
H56 H -0.0625 0.3562 -0.0730 0.114 Uiso 1 1 calc R U . . .
C39 C -0.5246(15) 0.0466(16) 0.1595(6) 0.124(8) Uani 1 1 d . U . . .
H39 H -0.5440 0.0805 0.1732 0.148 Uiso 1 1 calc R U . . .
C38 C -0.5249(11) 0.0507(12) 0.1190(5) 0.093(6) Uani 1 1 d . U . . .
H38 H -0.5416 0.0870 0.1061 0.112 Uiso 1 1 calc R U . . .
C64 C 0.0727(10) 0.1184(8) 0.0035(9) 0.097(6) Uani 1 1 d . . . . .
H64 H 0.0642 0.0737 0.0029 0.116 Uiso 1 1 calc R U . . .
C3 C -0.4190(10) 0.2277(12) 0.1132(6) 0.096(6) Uani 1 1 d . U . . .
H3 H -0.4292 0.2093 0.1370 0.115 Uiso 1 1 calc R U . . .
C84 C 0.0189(16) 0.4490(15) -0.1494(8) 0.131(8) Uani 1 1 d . U . . .
H84 H 0.0306 0.4115 -0.1630 0.157 Uiso 1 1 calc R U . . .
C59 C -0.1352(16) 0.1904(14) -0.0728(8) 0.136(9) Uani 1 1 d . U . . .
H59 H -0.1520 0.1482 -0.0729 0.163 Uiso 1 1 calc R U . . .
C74 C 0.1654(12) 0.4231(11) -0.0448(7) 0.110(7) Uani 1 1 d . U . . .
H74 H 0.1410 0.4551 -0.0323 0.133 Uiso 1 1 calc R U . . .
C48 C -0.1727(11) 0.2753(12) 0.0641(5) 0.101(7) Uani 1 1 d . . . . .
H48 H -0.2089 0.2995 0.0562 0.121 Uiso 1 1 calc R U . . .
C18 C -0.4591(11) 0.2599(11) -0.0466(7) 0.105(7) Uani 1 1 d . . . . .
H18 H -0.4975 0.2509 -0.0332 0.126 Uiso 1 1 calc R U . . .
C16 C -0.4022(16) 0.3213(15) -0.0947(8) 0.118(9) Uani 1 1 d . . . . .
H16 H -0.4007 0.3556 -0.1123 0.142 Uiso 1 1 calc R U . . .
C41 C -0.5143(14) -0.0562(18) -0.1161(7) 0.148(10) Uani 1 1 d . U . . .
H41 H -0.5240 -0.0955 -0.1040 0.178 Uiso 1 1 calc R U . . .
C36 C -0.6405(9) 0.1104(9) -0.0711(5) 0.079(5) Uani 1 1 d . . . . .
H36 H -0.5955 0.1035 -0.0710 0.095 Uiso 1 1 calc R U . . .
C32 C -0.7373(9) 0.1397(10) -0.0374(6) 0.087(6) Uani 1 1 d . . . . .
H32 H -0.7585 0.1549 -0.0153 0.105 Uiso 1 1 calc R U . . .
C13 C -0.4046(11) 0.2260(9) -0.0377(6) 0.075(5) Uani 1 1 d . . . . .
C4 C -0.4010(14) 0.2924(15) 0.1113(7) 0.114(8) Uani 1 1 d . U . . .
H4 H -0.4047 0.3197 0.1326 0.137 Uiso 1 1 calc R U . . .
C65 C 0.1102(11) 0.1449(10) 0.0315(6) 0.096(6) Uani 1 1 d . . . . .
H65 H 0.1269 0.1175 0.0506 0.115 Uiso 1 1 calc R U . . .
C69 C 0.1730(11) 0.4082(10) 0.1104(6) 0.089(6) Uani 1 1 d . . . . .
H69 H 0.1561 0.4329 0.1306 0.107 Uiso 1 1 calc R U . . .
C14 C -0.3501(10) 0.2387(9) -0.0585(6) 0.082(5) Uani 1 1 d . . . . .
H14 H -0.3119 0.2158 -0.0528 0.099 Uiso 1 1 calc R U . . .
C10 C -0.2158(12) 0.0542(12) -0.0085(8) 0.116(8) Uani 1 1 d . U . . .
H10 H -0.1769 0.0309 -0.0108 0.139 Uiso 1 1 calc R U . . .
C27 C -0.7191(13) 0.0325(11) 0.0813(7) 0.114(8) Uani 1 1 d . . . . .
H27 H -0.7231 -0.0121 0.0860 0.136 Uiso 1 1 calc R U . . .
C75 C 0.2089(14) 0.4430(14) -0.0761(7) 0.120(8) Uani 1 1 d . U . . .
H75 H 0.2151 0.4869 -0.0822 0.144 Uiso 1 1 calc R U . . .
C23 C -0.5632(9) 0.3302(10) 0.0403(6) 0.089(6) Uani 1 1 d . . . . .
H23 H -0.5390 0.3475 0.0606 0.106 Uiso 1 1 calc R U . . .
C71 C 0.2652(11) 0.3588(9) 0.0807(5) 0.081(5) Uani 1 1 d . . . . .
H71 H 0.3095 0.3485 0.0809 0.097 Uiso 1 1 calc R U . . .
C78 C 0.1922(10) 0.3141(10) -0.0561(5) 0.084(5) Uani 1 1 d . U . . .
H78 H 0.1884 0.2697 -0.0506 0.100 Uiso 1 1 calc R U . . .
C50 C -0.1814(10) 0.4409(9) 0.0296(7) 0.102(7) Uani 1 1 d . . . . .
H50 H -0.1452 0.4522 0.0444 0.122 Uiso 1 1 calc R U . . .
C28 C -0.7516(12) 0.0780(12) 0.1031(5) 0.094(6) Uani 1 1 d . . . . .
H28 H -0.7811 0.0633 0.1216 0.113 Uiso 1 1 calc R U . . .
C8 C -0.2814(9) 0.1351(10) 0.0234(5) 0.078(4) Uani 1 1 d . U . . .
H8 H -0.2857 0.1666 0.0426 0.093 Uiso 1 1 calc R U . . .
C17 C -0.4601(13) 0.3081(12) -0.0752(7) 0.115(8) Uani 1 1 d . . . . .
H17 H -0.4984 0.3306 -0.0810 0.138 Uiso 1 1 calc R U . . .
C11 C -0.2663(13) 0.0405(11) -0.0331(7) 0.109(7) Uani 1 1 d . U . . .
H11 H -0.2621 0.0084 -0.0520 0.130 Uiso 1 1 calc R U . . .
C60 C -0.1374(12) 0.2288(11) -0.0387(8) 0.118(7) Uani 1 1 d . U . . .
H60 H -0.1583 0.2130 -0.0167 0.141 Uiso 1 1 calc R U . . .
C47 C -0.1810(19) 0.2336(16) 0.0944(8) 0.141(10) Uani 1 1 d . . . . .
H47 H -0.2211 0.2303 0.1070 0.169 Uiso 1 1 calc R U . . .
C42 C -0.514(2) -0.052(3) -0.1544(11) 0.198(13) Uani 1 1 d . U . . .
H42 H -0.5239 -0.0901 -0.1678 0.237 Uiso 1 1 calc R U . . .
C9 C -0.2208(11) 0.1010(11) 0.0194(6) 0.095(6) Uani 1 1 d . U . . .
H9 H -0.1856 0.1105 0.0354 0.114 Uiso 1 1 calc R U . . .
C29 C -0.7428(10) 0.1420(10) 0.0990(6) 0.091(6) Uani 1 1 d . . . . .
H29 H -0.7629 0.1710 0.1160 0.109 Uiso 1 1 calc R U . . .
N2 N -0.5000 0.0000 -0.1755(12) 0.196(16) Uani 1 2 d S TU P . .
C81 C -0.0159(17) 0.450(2) 0.1651(10) 0.159(11) Uani 1 1 d . U . . .
H81 H -0.0272 0.4136 0.1796 0.190 Uiso 1 1 calc R U . . .
C24 C -0.5733(9) 0.2620(10) 0.0369(6) 0.085(5) Uani 1 1 d . . . . .
H24 H -0.5509 0.2343 0.0536 0.102 Uiso 1 1 calc R U . . .
S3 S 0.0119(18) 0.5026(18) 0.0539(3) 0.071(9) Uani 0.5 1 d . . P B 2
S2 S -0.4844(7) 0.0004(13) -0.0457(3) 0.069(5) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 P3 2.486(4) . ?
Ag2 P4 2.474(4) . ?
Ag2 S4 2.538(14) . ?
Ag2 S4 2.691(13) 3_565 ?
Ag2 S3 2.56(3) 3_565 ?
Ag2 S3 2.63(3) . ?
Ag1 P1 2.488(4) . ?
Ag1 P2 2.473(4) . ?
Ag1 S1 2.513(14) 3_455 ?
Ag1 S1 2.665(13) . ?
Ag1 S2 2.62(2) 3_455 ?
Ag1 S2 2.65(2) . ?
P1 C1 1.840(19) . ?
P1 C7 1.826(16) . ?
P1 C13 1.84(2) . ?
P3 C55 1.82(2) . ?
P3 C43 1.82(2) . ?
P3 C49 1.847(15) . ?
P2 C19 1.849(14) . ?
P2 C25 1.797(17) . ?
P2 C31 1.85(2) . ?
P4 C61 1.803(14) . ?
P4 C73 1.787(19) . ?
P4 C67 1.800(17) . ?
C79 C80 1.34(3) 3_565 ?
C79 C80 1.34(3) . ?
C79 S3 1.76(2) . ?
C79 S3 1.76(2) 3_565 ?
C19 C20 1.46(2) . ?
C19 C24 1.32(2) . ?
C25 C26 1.43(3) . ?
C25 C30 1.39(2) . ?
C82 C83 1.46(3) . ?
C82 C83 1.46(3) 3_565 ?
C82 S4 1.73(3) . ?
C82 S4 1.73(3) 3_565 ?
C37 S1 1.82(3) . ?
C37 S1 1.82(3) 3_455 ?
C37 C38 1.33(2) . ?
C37 C38 1.33(2) 3_455 ?
C61 C62 1.50(2) . ?
C61 C66 1.314(19) . ?
C73 C74 1.37(3) . ?
C73 C78 1.40(3) . ?
C55 C56 1.42(3) . ?
C55 C60 1.38(3) . ?
C26 C27 1.35(3) . ?
N3 C81 1.21(4) 3_565 ?
N3 C81 1.21(4) . ?
C67 C72 1.33(2) . ?
C67 C68 1.40(2) . ?
C83 C84 1.37(3) . ?
C43 C44 1.43(3) . ?
C43 C48 1.35(3) . ?
C44 C45 1.38(3) . ?
C34 C35 1.38(3) . ?
C34 C33 1.35(3) . ?
C20 C21 1.42(3) . ?
C62 C63 1.35(2) . ?
C1 C6 1.35(3) . ?
C1 C2 1.38(2) . ?
C72 C71 1.37(3) . ?
C6 C5 1.31(3) . ?
C66 C65 1.38(3) . ?
C40 C41 1.41(3) . ?
C40 C41 1.41(3) 3_455 ?
C40 S2 1.71(3) . ?
C40 S2 1.71(3) 3_455 ?
C68 C69 1.41(3) . ?
C76 C77 1.33(3) . ?
C76 C75 1.32(4) . ?
C35 C36 1.37(2) . ?
C77 C78 1.41(3) . ?
C31 C36 1.39(3) . ?
C31 C32 1.34(3) . ?
C80 C81 1.42(4) . ?
C70 C69 1.35(3) . ?
C70 C71 1.34(3) . ?
S1 Ag1 2.513(14) 3_455 ?
S1 S1 0.91(3) 3_455 ?
C22 C21 1.42(3) . ?
C22 C23 1.35(3) . ?
C15 C16 1.33(4) . ?
C15 C14 1.41(3) . ?
C33 C32 1.44(3) . ?
C51 C52 1.31(3) . ?
C51 C50 1.41(3) . ?
C52 C53 1.43(3) . ?
C57 C58 1.43(3) . ?
C57 C56 1.35(3) . ?
C7 C12 1.43(3) . ?
C7 C8 1.31(3) . ?
C49 C54 1.40(3) . ?
C49 C50 1.37(3) . ?
C58 C59 1.32(3) . ?
C63 C64 1.43(3) . ?
C53 C54 1.34(3) . ?
C45 C46 1.29(4) . ?
C46 C47 1.40(4) . ?
C12 C11 1.37(3) . ?
C30 C29 1.37(2) . ?
S4 Ag2 2.691(13) 3_565 ?
S4 S4 0.82(2) 3_565 ?
N1 C39 1.27(3) . ?
N1 C39 1.27(3) 3_455 ?
C5 C4 1.37(3) . ?
N4 C84 1.33(3) . ?
N4 C84 1.33(3) 3_565 ?
C2 C3 1.42(3) . ?
C39 C38 1.40(3) . ?
C64 C65 1.35(3) . ?
C3 C4 1.37(3) . ?
C59 C60 1.42(3) . ?
C74 C75 1.46(3) . ?
C48 C47 1.36(3) . ?
C18 C13 1.35(3) . ?
C18 C17 1.40(3) . ?
C16 C17 1.39(3) . ?
C41 C42 1.33(4) . ?
C13 C14 1.35(3) . ?
C10 C11 1.37(3) . ?
C10 C9 1.36(3) . ?
C27 C28 1.37(3) . ?
C23 C24 1.41(3) . ?
C28 C29 1.33(3) . ?
C8 C9 1.43(3) . ?
C42 N2 1.32(5) . ?
N2 C42 1.32(5) 3_455 ?
S3 Ag2 2.56(3) 3_565 ?
S3 S3 0.50(7) 3_565 ?
S2 Ag1 2.62(2) 3_455 ?
S2 S2 0.64(3) 3_455 ?

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
P3 Ag2 S4 100.9(3) . . ?
P3 Ag2 S4 118.3(3) . 3_565 ?
P3 Ag2 S3 118.7(8) . . ?
P3 Ag2 S3 107.9(8) . 3_565 ?
P4 Ag2 P3 120.59(13) . . ?
P4 Ag2 S4 122.0(3) . . ?
P4 Ag2 S4 106.5(3) . 3_565 ?
P4 Ag2 S3 109.7(9) . . ?
P4 Ag2 S3 119.4(8) . 3_565 ?
S4 Ag2 S4 17.8(5) . 3_565 ?
S3 Ag2 S3 10.9(16) 3_565 . ?
P1 Ag1 S1 122.7(3) . . ?
P1 Ag1 S1 103.0(3) . 3_455 ?
P1 Ag1 S2 104.4(4) . . ?
P1 Ag1 S2 117.1(4) . 3_455 ?
P2 Ag1 P1 121.24(13) . . ?
P2 Ag1 S1 120.9(4) . 3_455 ?
P2 Ag1 S1 103.4(4) . . ?
P2 Ag1 S2 106.4(3) . 3_455 ?
P2 Ag1 S2 119.6(3) . . ?
S1 Ag1 S1 20.0(6) 3_455 . ?
S2 Ag1 S2 13.9(6) 3_455 . ?
C1 P1 Ag1 111.6(7) . . ?
C7 P1 Ag1 116.7(5) . . ?
C7 P1 C1 102.5(10) . . ?
C7 P1 C13 104.9(11) . . ?
C13 P1 Ag1 116.2(7) . . ?
C13 P1 C1 103.2(7) . . ?
C55 P3 Ag2 112.2(7) . . ?
C55 P3 C49 104.7(11) . . ?
C43 P3 Ag2 114.5(7) . . ?
C43 P3 C55 104.5(8) . . ?
C43 P3 C49 101.3(11) . . ?
C49 P3 Ag2 118.0(5) . . ?
C19 P2 Ag1 110.0(5) . . ?
C19 P2 C31 107.6(8) . . ?
C25 P2 Ag1 116.3(6) . . ?
C25 P2 C19 101.9(7) . . ?
C25 P2 C31 103.4(8) . . ?
C31 P2 Ag1 116.4(7) . . ?
C61 P4 Ag2 113.4(5) . . ?
C73 P4 Ag2 113.7(6) . . ?
C73 P4 C61 107.3(8) . . ?
C73 P4 C67 102.6(7) . . ?
C67 P4 Ag2 115.5(6) . . ?
C67 P4 C61 103.1(7) . . ?
C80 C79 C80 118(3) 3_565 . ?
C80 C79 S3 116.6(18) 3_565 . ?
C80 C79 S3 124.9(19) . . ?
C80 C79 S3 124.9(19) 3_565 3_565 ?
C80 C79 S3 116.6(18) . 3_565 ?
S3 C79 S3 16(2) . 3_565 ?
C20 C19 P2 117.3(11) . . ?
C24 C19 P2 121.4(12) . . ?
C24 C19 C20 119.8(15) . . ?
C26 C25 P2 118.3(15) . . ?
C30 C25 P2 127.6(15) . . ?
C30 C25 C26 114.1(17) . . ?
C83 C82 C83 112(3) . 3_565 ?
C83 C82 S4 121.0(14) 3_565 . ?
C83 C82 S4 124.5(14) . . ?
C83 C82 S4 121.0(14) . 3_565 ?
C83 C82 S4 124.5(14) 3_565 3_565 ?
S4 C82 S4 27.6(9) . 3_565 ?
S1 C37 S1 29.0(9) 3_455 . ?
C38 C37 S1 120.4(14) . 3_455 ?
C38 C37 S1 116.4(14) 3_455 3_455 ?
C38 C37 S1 120.4(14) 3_455 . ?
C38 C37 S1 116.4(14) . . ?
C38 C37 C38 121(3) 3_455 . ?
C62 C61 P4 113.6(10) . . ?
C66 C61 P4 128.8(12) . . ?
C66 C61 C62 117.4(14) . . ?
C74 C73 P4 119.6(15) . . ?
C74 C73 C78 114.1(18) . . ?
C78 C73 P4 126.2(15) . . ?
C56 C55 P3 117.2(17) . . ?
C60 C55 P3 123.5(19) . . ?
C60 C55 C56 119(2) . . ?
C27 C26 C25 124(2) . . ?
C81 N3 C81 125(6) 3_565 . ?
C72 C67 P4 126.8(14) . . ?
C72 C67 C68 117.5(16) . . ?
C68 C67 P4 115.5(14) . . ?
C84 C83 C82 119(3) . . ?
C44 C43 P3 118.2(16) . . ?
C48 C43 P3 127.1(18) . . ?
C48 C43 C44 115(2) . . ?
C45 C44 C43 119(2) . . ?
C33 C34 C35 118(2) . . ?
C21 C20 C19 117.8(17) . . ?
C63 C62 C61 119.5(16) . . ?
C6 C1 P1 124.1(17) . . ?
C6 C1 C2 119.4(19) . . ?
C2 C1 P1 116.4(15) . . ?
C67 C72 C71 125.5(19) . . ?
C5 C6 C1 123(2) . . ?
C61 C66 C65 121.8(17) . . ?
C41 C40 C41 115(4) . 3_455 ?
C41 C40 S2 125(2) . . ?
C41 C40 S2 119(2) 3_455 . ?
C41 C40 S2 119(2) . 3_455 ?
C41 C40 S2 125(2) 3_455 3_455 ?
S2 C40 S2 21.4(10) . 3_455 ?
C67 C68 C69 118.4(17) . . ?
C75 C76 C77 122(2) . . ?
C36 C35 C34 122.1(19) . . ?
C76 C77 C78 120(2) . . ?
C36 C31 P2 116.1(16) . . ?
C32 C31 P2 123.1(18) . . ?
C32 C31 C36 121(2) . . ?
C79 C80 C81 118(3) . . ?
C71 C70 C69 124(2) . . ?
Ag1 S1 Ag1 100.4(3) 3_455 . ?
C37 S1 Ag1 127.7(9) . 3_455 ?
C37 S1 Ag1 119.7(6) . . ?
S1 S1 Ag1 89.5(18) 3_455 3_455 ?
S1 S1 Ag1 70.5(15) 3_455 . ?
S1 S1 C37 75.5(5) 3_455 . ?
C23 C22 C21 122.5(19) . . ?
C16 C15 C14 119(3) . . ?
C34 C33 C32 122(2) . . ?
C52 C51 C50 120.2(19) . . ?
C51 C52 C53 122.0(19) . . ?
C56 C57 C58 118(2) . . ?
C12 C7 P1 116.5(17) . . ?
C8 C7 P1 125.2(17) . . ?
C8 C7 C12 118.3(16) . . ?
C54 C49 P3 123.3(15) . . ?
C50 C49 P3 117.2(16) . . ?
C50 C49 C54 119.5(16) . . ?
C20 C21 C22 118(2) . . ?
C59 C58 C57 122(2) . . ?
C62 C63 C64 120.0(19) . . ?
C54 C53 C52 117(2) . . ?
C53 C54 C49 121.4(19) . . ?
C46 C45 C44 124(3) . . ?
C45 C46 C47 118(3) . . ?
C11 C12 C7 122(2) . . ?
C29 C30 C25 122.2(19) . . ?
Ag2 S4 Ag2 102.2(3) . 3_565 ?
C82 S4 Ag2 128.0(8) . . ?
C82 S4 Ag2 119.6(7) . 3_565 ?
S4 S4 Ag2 70.5(16) 3_565 3_565 ?
S4 S4 Ag2 91.7(18) 3_565 . ?
S4 S4 C82 76.2(4) 3_565 . ?
C39 N1 C39 117(3) . 3_455 ?
C6 C5 C4 121(2) . . ?
C84 N4 C84 114(4) . 3_565 ?
C1 C2 C3 117.2(19) . . ?
C57 C56 C55 121(2) . . ?
N1 C39 C38 125(3) . . ?
C37 C38 C39 116(2) . . ?
C65 C64 C63 117.9(16) . . ?
C4 C3 C2 121(2) . . ?
N4 C84 C83 127(3) . . ?
C58 C59 C60 120(3) . . ?
C73 C74 C75 123(2) . . ?
C43 C48 C47 125(3) . . ?
C13 C18 C17 122(2) . . ?
C15 C16 C17 121(3) . . ?
C42 C41 C40 119(4) . . ?
C35 C36 C31 119.2(18) . . ?
C31 C32 C33 118(2) . . ?
C18 C13 P1 118.0(17) . . ?
C18 C13 C14 117(2) . . ?
C14 C13 P1 124.6(17) . . ?
C5 C4 C3 118(2) . . ?
C64 C65 C66 123.0(17) . . ?
C70 C69 C68 119(2) . . ?
C13 C14 C15 122(2) . . ?
C9 C10 C11 122(2) . . ?
C26 C27 C28 117(2) . . ?
C76 C75 C74 118(2) . . ?
C22 C23 C24 118.1(19) . . ?
C70 C71 C72 116(2) . . ?
C73 C78 C77 122(2) . . ?
C49 C50 C51 119.1(18) . . ?
C29 C28 C27 123(2) . . ?
C7 C8 C9 121.4(19) . . ?
C16 C17 C18 118(3) . . ?
C12 C11 C10 118(2) . . ?
C55 C60 C59 119(3) . . ?
C48 C47 C46 118(3) . . ?
N2 C42 C41 127(5) . . ?
C10 C9 C8 119(2) . . ?
C28 C29 C30 119.8(19) . . ?
C42 N2 C42 113(5) . 3_455 ?
N3 C81 C80 121(5) . . ?
C19 C24 C23 122.8(19) . . ?
Ag2 S3 Ag2 103.3(4) 3_565 . ?
C79 S3 Ag2 128.5(19) . 3_565 ?
C79 S3 Ag2 124.4(16) . . ?
S3 S3 Ag2 93(7) 3_565 3_565 ?
S3 S3 Ag2 76(7) 3_565 . ?
S3 S3 C79 81.8(11) 3_565 . ?
Ag1 S2 Ag1 98.1(3) 3_455 . ?
C40 S2 Ag1 128.6(13) . 3_455 ?
C40 S2 Ag1 126.6(11) . . ?
S2 S2 Ag1 86(4) 3_455 3_455 ?
S2 S2 Ag1 80(3) 3_455 . ?
S2 S2 C40 79.3(5) 3_455 . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -10 0 0.0756 8.9238 -9.8245 0.4586 0.2305 0.9715 0.0559
0 -10 15 0.2296 0.0001 -10.0008 14.9969 -0.4982 0.7324 -0.4771
-1 13 1 0.0743 -0.9993 13.0009 1.0040 0.3787 -0.8720 -0.2504
-1 1 22 0.2853 -0.9991 0.9998 22.0003 -0.2490 0.0242 -0.9517
-12 -5 3 0.1134 -11.9829 -5.0134 3.0032 -0.9805 -0.1070 0.0737
6 6 -17 0.2082 5.9736 6.0002 -17.0154 0.7655 -0.2619 0.5713
10 9 1 0.0732 9.6350 9.1021 0.6956 0.9343 -0.2239 -0.2776
-9 -9 -3 0.1080 -9.4510 -9.0985 -3.3022 -0.8962 0.2156 0.3876
-5 -4 -20 0.2641 -5.0078 -4.0167 -20.0139 -0.2648 -0.0425 0.9764
-10 9 0 0.0558 -9.9998 9.0020 0.0031 -0.3335 -0.9559 -0.0513
-13 2 0 0.0757 -12.9947 1.9862 -0.0031 -0.7720 -0.6145 0.0959
13 -3 0 0.0986 12.9961 -2.9865 0.0036 0.7372 0.6792 -0.0792
-5 11 -10 0.1292 -5.0208 10.9931 -10.0144 0.1581 -0.9558 0.2963
1 -10 -14 0.2017 1.0019 -10.0090 -14.0052 -0.1446 0.6041 0.7588
-5 5 -19 0.2231 -5.0198 4.9867 -19.0181 0.0384 -0.6191 0.7833
7 -4 -17 0.2390 6.9871 -4.0019 -17.0098 0.4823 0.4225 0.7281
4 -13 0 0.0984 4.0159 -12.9998 0.0077 -0.1934 0.9905 0.1770

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_goutam5_2
_database_code_depnum_ccdc_archive 'CCDC 1056427'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H38 Ag2 N2 P2 S2'
_chemical_formula_sum            'C46 H38 Ag2 N2 P2 S2'
_chemical_formula_weight         960.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 N4 S4 Ag2 P4 H58'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9533(6)
_cell_length_b                   14.2851(6)
_cell_length_c                   15.2400(10)
_cell_angle_alpha                93.498(4)
_cell_angle_beta                 90.926(5)
_cell_angle_gamma                103.226(4)
_cell_volume                     2104.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7720
_cell_measurement_theta_min      4.1580
_exptl_absorpt_coefficient_mu    9.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.5467
_exptl_crystal_size_mid          0.3178
_exptl_crystal_size_min          0.2225
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13083
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.186
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9732
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega -143.00 -117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega -157.00  -88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega -152.00  -97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega -140.00  -83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega -130.00  -83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega -149.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -77.0000   30.0000 141

#__ type_ start__ end____ width___ exp.time_
 11 omega -113.00  -81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega -146.00  -82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   79.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega   61.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   10.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega   84.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 21 omega   11.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 22 omega  107.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega    7.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 25 omega   64.00  154.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 26 omega   42.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 27 omega   27.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 28 omega   44.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000   60.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1166835000
_diffrn_orient_matrix_UB_12      0.0229012000
_diffrn_orient_matrix_UB_13      -0.0564329000
_diffrn_orient_matrix_UB_21      -0.0470054000
_diffrn_orient_matrix_UB_22      -0.1072263000
_diffrn_orient_matrix_UB_23      -0.0317733000
_diffrn_orient_matrix_UB_31      -0.0971994000
_diffrn_orient_matrix_UB_32      -0.0174407000
_diffrn_orient_matrix_UB_33      0.0778627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5829
_reflns_number_total             7805
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.916
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2533
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C35 \\sim C40 \\sim C39 \\sim C38 \\sim C37 \\sim C36: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C26(H26), C2(H2), C22(H22), C16(H16), C34(H34), C9(H9),
 C21(H21), C28(H28), C27(H27), C23(H23), C37(H37), C25(H25), C30(H30), C12(H12),
  C6(H6), C42(H42), C38(H38), C46(H46), C36(H36), C18(H18), C8(H8), C3(H3),
 C20(H20), C4(H4), C33(H33), C15(H15), C31(H31), C5(H5), C11(H11), C44(H44),
 C40(H40), C32(H32), C10(H10), C39(H39), C45(H45), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.61421(6) 0.57581(4) 0.54173(3) 0.0464(3) Uani 1 1 d . . . . .
Ag2 Ag 0.09852(7) 0.42744(4) 0.95414(4) 0.0518(3) Uani 1 1 d . . . . .
S2 S 0.1655(2) 0.56922(13) 1.06699(12) 0.0462(5) Uani 1 1 d . . . . .
P1 P 0.69846(18) 0.74495(12) 0.51208(12) 0.0380(4) Uani 1 1 d . . . . .
S1 S 0.34010(19) 0.56878(13) 0.55092(12) 0.0434(4) Uani 1 1 d . . . . .
P2 P 0.08873(19) 0.25813(13) 0.97591(12) 0.0408(4) Uani 1 1 d . . . . .
C1 C 0.6355(7) 0.8277(5) 0.5887(5) 0.0433(16) Uani 1 1 d . . . . .
C35 C 0.0075(8) 0.1769(5) 0.8826(5) 0.0443(17) Uani 1 1 d . U . . .
C17 C 1.1015(10) 0.7334(9) 0.5027(7) 0.079(3) Uani 1 1 d . U . . .
H17 H 1.1486 0.6855 0.4890 0.094 Uiso 1 1 calc R U . . .
C24 C 0.2159(8) 0.5260(5) 1.1641(5) 0.0422(17) Uani 1 1 d . . . . .
C29 C -0.0076(8) 0.2122(5) 1.0708(5) 0.0419(16) Uani 1 1 d . . . . .
C14 C 0.9606(9) 0.8754(6) 0.5436(6) 0.059(2) Uani 1 1 d . U . . .
H14 H 0.9144 0.9238 0.5577 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8862(7) 0.7828(5) 0.5178(5) 0.0430(16) Uani 1 1 d . U . . .
C26 C 0.3730(9) 0.4559(6) 1.2453(6) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.4489 0.4281 1.2454 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6463(8) 0.7780(5) 0.4057(5) 0.0414(16) Uani 1 1 d . . . . .
C2 C 0.6090(9) 0.9147(6) 0.5659(5) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.6277 0.9356 0.5098 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2907(7) 0.5351(5) 0.6568(5) 0.0402(16) Uani 1 1 d . . . . .
C22 C 0.2162(11) 0.5721(6) 0.8002(6) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.1936 0.6177 0.8400 0.072 Uiso 1 1 calc R U . . .
C16 C 1.1731(10) 0.8245(9) 0.5281(7) 0.080(3) Uani 1 1 d . U . . .
H16 H 1.2691 0.8384 0.5316 0.096 Uiso 1 1 calc R U . . .
C34 C -0.1330(8) 0.1440(7) 1.0642(6) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.1682 0.1163 1.0093 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4647(12) 0.7608(8) 0.2959(7) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.3727 0.7372 0.2781 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2486(9) 0.4223(6) 0.7676(5) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.2478 0.3605 0.7838 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2542(8) 0.2290(6) 0.9929(5) 0.0473(18) Uani 1 1 d . U . . .
C28 C 0.1484(9) 0.5318(6) 1.2428(5) 0.0509(19) Uani 1 1 d . . . . .
H28 H 0.0695 0.5564 1.2443 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1973(10) 0.5016(6) 1.3176(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.1505 0.5073 1.3693 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2536(9) 0.6000(5) 0.7179(5) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.2543 0.6623 0.7030 0.063 Uiso 1 1 calc R U . . .
C37 C -0.1063(13) 0.1628(9) 0.7410(7) 0.090(4) Uani 1 1 d . U . . .
H37 H -0.1385 0.1914 0.6943 0.108 Uiso 1 1 calc R U . . .
C25 C 0.3317(8) 0.4863(5) 1.1684(5) 0.0461(17) Uani 1 1 d . . . . .
H25 H 0.3814 0.4805 1.1180 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0433(11) 0.2532(6) 1.1536(6) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.1262 0.2994 1.1590 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7360(10) 0.8320(6) 0.3498(6) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.8281 0.8555 0.3672 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6102(15) 0.7980(8) 0.6720(7) 0.086(4) Uani 1 1 d . . . . .
H6 H 0.6300 0.7407 0.6881 0.103 Uiso 1 1 calc R U . . .
C42 C 0.3718(9) 0.2981(9) 0.9772(7) 0.080(3) Uani 1 1 d . U . . .
H42 H 0.3636 0.3581 0.9605 0.095 Uiso 1 1 calc R U . . .
C38 C -0.1146(11) 0.0652(9) 0.7364(7) 0.083(3) Uani 1 1 d . U . . .
H38 H -0.1600 0.0269 0.6884 0.100 Uiso 1 1 calc R U . . .
C46 C 0.2681(11) 0.1404(8) 1.0227(7) 0.076(3) Uani 1 1 d . U . . .
H46 H 0.1909 0.0940 1.0367 0.091 Uiso 1 1 calc R U . . .
C36 C -0.0492(11) 0.2181(7) 0.8166(6) 0.076(3) Uani 1 1 d . U . . .
H36 H -0.0494 0.2832 0.8224 0.091 Uiso 1 1 calc R U . . .
N1 N 0.2098(8) 0.4828(5) 0.8275(4) 0.0509(16) Uani 1 1 d . . . . .
C18 C 0.9590(9) 0.7122(6) 0.4973(6) 0.056(2) Uani 1 1 d . U . . .
H18 H 0.9109 0.6499 0.4798 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5103(9) 0.7414(6) 0.3777(6) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.4492 0.7035 0.4140 0.070 Uiso 1 1 calc R U . . .
C3 C 0.5542(10) 0.9702(7) 0.6279(7) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.5351 1.0281 0.6129 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2893(9) 0.4442(6) 0.6843(5) 0.0483(18) Uani 1 1 d . . . . .
H20 H 0.3158 0.3984 0.6466 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5285(12) 0.9402(8) 0.7099(8) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.4931 0.9782 0.7511 0.099 Uiso 1 1 calc R U . . .
C33 C -0.2059(10) 0.1171(8) 1.1397(7) 0.071(3) Uani 1 1 d . . . . .
H33 H -0.2893 0.0714 1.1349 0.086 Uiso 1 1 calc R U . . .
C15 C 1.1046(10) 0.8959(8) 0.5486(7) 0.072(3) Uani 1 1 d . U . . .
H15 H 1.1542 0.9580 0.5658 0.087 Uiso 1 1 calc R U . . .
C31 C -0.0300(12) 0.2249(7) 1.2283(7) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.0052 0.2513 1.2836 0.091 Uiso 1 1 calc R U . . .
C5 C 0.5540(17) 0.8554(9) 0.7325(8) 0.107(5) Uani 1 1 d . . . . .
H5 H 0.5341 0.8351 0.7887 0.129 Uiso 1 1 calc R U . . .
C11 C 0.6897(14) 0.8518(8) 0.2669(7) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.7499 0.8896 0.2301 0.099 Uiso 1 1 calc R U . . .
C44 C 0.5120(13) 0.1921(16) 1.0131(9) 0.123(6) Uani 1 1 d . U . . .
H44 H 0.5992 0.1796 1.0195 0.147 Uiso 1 1 calc R U . . .
C40 C 0.0029(11) 0.0798(7) 0.8750(7) 0.071(3) Uani 1 1 d . U . . .
H40 H 0.0405 0.0515 0.9198 0.085 Uiso 1 1 calc R U . . .
C32 C -0.1548(11) 0.1577(9) 1.2209(7) 0.076(3) Uani 1 1 d . . . . .
H32 H -0.2042 0.1401 1.2709 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5545(16) 0.8146(9) 0.2412(7) 0.091(4) Uani 1 1 d . . . . .
H10 H 0.5234 0.8260 0.1859 0.109 Uiso 1 1 calc R U . . .
C39 C -0.0578(11) 0.0238(7) 0.8006(8) 0.078(3) Uani 1 1 d . U . . .
H39 H -0.0593 -0.0416 0.7950 0.094 Uiso 1 1 calc R U . . .
C45 C 0.4001(15) 0.1234(12) 1.0308(8) 0.110(4) Uani 1 1 d . U . . .
H45 H 0.4110 0.0644 1.0486 0.133 Uiso 1 1 calc R U . . .
N2 N 0.3085(7) 0.4645(5) 1.3207(5) 0.0571(18) Uani 1 1 d . . . . .
C43 C 0.5010(12) 0.2793(14) 0.9861(9) 0.111(5) Uani 1 1 d . U . . .
H43 H 0.5795 0.3255 0.9738 0.133 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 Ag1 2.9657(10) 2_666 ?
Ag1 P1 2.4421(18) . ?
Ag1 S1 2.713(2) . ?
Ag1 S1 2.5615(19) 2_666 ?
Ag1 N2 2.369(7) 2_667 ?
Ag2 S2 2.654(2) 2_567 ?
Ag2 S2 2.5347(19) . ?
Ag2 P2 2.4414(18) . ?
Ag2 N1 2.330(6) . ?
S2 Ag2 2.654(2) 2_567 ?
S2 C24 1.747(7) . ?
P1 C1 1.830(8) . ?
P1 C13 1.821(7) . ?
P1 C7 1.816(7) . ?
S1 Ag1 2.5616(19) 2_666 ?
S1 C19 1.758(7) . ?
P2 C35 1.832(7) . ?
P2 C29 1.821(7) . ?
P2 C41 1.807(8) . ?
C1 C2 1.390(11) . ?
C1 C6 1.373(12) . ?
C35 C36 1.371(12) . ?
C35 C40 1.375(12) . ?
C17 C16 1.362(15) . ?
C17 C18 1.381(12) . ?
C24 C28 1.391(11) . ?
C24 C25 1.399(10) . ?
C29 C34 1.394(11) . ?
C29 C30 1.395(11) . ?
C14 C13 1.390(10) . ?
C14 C15 1.395(12) . ?
C13 C18 1.395(11) . ?
C26 C25 1.364(10) . ?
C26 N2 1.338(11) . ?
C7 C12 1.382(11) . ?
C7 C8 1.385(11) . ?
C2 C3 1.394(12) . ?
C19 C23 1.388(10) . ?
C19 C20 1.386(10) . ?
C22 C23 1.371(11) . ?
C22 N1 1.354(10) . ?
C16 C15 1.376(15) . ?
C34 C33 1.397(12) . ?
C9 C8 1.385(13) . ?
C9 C10 1.368(17) . ?
C21 N1 1.341(10) . ?
C21 C20 1.371(11) . ?
C41 C42 1.382(12) . ?
C41 C46 1.406(13) . ?
C28 C27 1.365(11) . ?
C27 N2 1.334(11) . ?
C37 C38 1.375(16) . ?
C37 C36 1.392(13) . ?
C30 C31 1.393(13) . ?
C12 C11 1.404(13) . ?
C6 C5 1.404(16) . ?
C42 C43 1.379(16) . ?
C38 C39 1.353(15) . ?
C46 C45 1.394(15) . ?
C3 C4 1.355(15) . ?
C4 C5 1.357(17) . ?
C33 C32 1.373(14) . ?
C31 C32 1.384(15) . ?
C11 C10 1.370(17) . ?
C44 C45 1.35(2) . ?
C44 C43 1.36(2) . ?
C40 C39 1.392(13) . ?
N2 Ag1 2.369(7) 2_667 ?

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 Ag1 131.13(5) . 2_666 ?
P1 Ag1 S1 99.65(6) . . ?
P1 Ag1 S1 125.73(6) . 2_666 ?
S1 Ag1 Ag1 58.25(5) 2_666 2_666 ?
S1 Ag1 Ag1 53.40(4) . 2_666 ?
S1 Ag1 S1 111.65(5) 2_666 . ?
N2 Ag1 Ag1 113.15(18) 2_667 2_666 ?
N2 Ag1 P1 114.02(18) 2_667 . ?
N2 Ag1 S1 97.39(19) 2_667 2_666 ?
N2 Ag1 S1 107.95(19) 2_667 . ?
S2 Ag2 S2 97.58(6) . 2_567 ?
P2 Ag2 S2 102.97(6) . 2_567 ?
P2 Ag2 S2 127.49(6) . . ?
N1 Ag2 S2 104.40(17) . . ?
N1 Ag2 S2 107.33(19) . 2_567 ?
N1 Ag2 P2 114.29(17) . . ?
Ag2 S2 Ag2 82.42(6) . 2_567 ?
C24 S2 Ag2 117.7(3) . 2_567 ?
C24 S2 Ag2 107.7(2) . . ?
C1 P1 Ag1 113.2(2) . . ?
C13 P1 Ag1 112.6(3) . . ?
C13 P1 C1 106.3(3) . . ?
C7 P1 Ag1 115.4(2) . . ?
C7 P1 C1 102.6(3) . . ?
C7 P1 C13 105.7(3) . . ?
Ag1 S1 Ag1 68.35(5) 2_666 . ?
C19 S1 Ag1 110.1(2) . 2_666 ?
C19 S1 Ag1 107.0(2) . . ?
C35 P2 Ag2 113.1(3) . . ?
C29 P2 Ag2 114.6(2) . . ?
C29 P2 C35 104.8(4) . . ?
C41 P2 Ag2 115.1(3) . . ?
C41 P2 C35 104.6(4) . . ?
C41 P2 C29 103.4(4) . . ?
C2 C1 P1 123.9(6) . . ?
C6 C1 P1 116.0(7) . . ?
C6 C1 C2 120.1(8) . . ?
C36 C35 P2 116.4(6) . . ?
C36 C35 C40 119.5(8) . . ?
C40 C35 P2 124.0(7) . . ?
C16 C17 C18 120.1(10) . . ?
C28 C24 S2 123.0(6) . . ?
C28 C24 C25 115.3(7) . . ?
C25 C24 S2 121.6(6) . . ?
C34 C29 P2 123.4(6) . . ?
C34 C29 C30 119.1(8) . . ?
C30 C29 P2 117.3(6) . . ?
C13 C14 C15 120.1(9) . . ?
C14 C13 P1 124.8(6) . . ?
C14 C13 C18 118.3(7) . . ?
C18 C13 P1 116.8(6) . . ?
N2 C26 C25 122.5(8) . . ?
C12 C7 P1 123.8(6) . . ?
C12 C7 C8 118.8(8) . . ?
C8 C7 P1 117.3(6) . . ?
C1 C2 C3 119.4(9) . . ?
C23 C19 S1 120.9(6) . . ?
C20 C19 S1 122.4(6) . . ?
C20 C19 C23 116.7(7) . . ?
N1 C22 C23 124.5(8) . . ?
C17 C16 C15 120.5(9) . . ?
C29 C34 C33 120.2(9) . . ?
C10 C9 C8 120.2(10) . . ?
N1 C21 C20 125.4(8) . . ?
C42 C41 P2 118.0(7) . . ?
C42 C41 C46 119.0(9) . . ?
C46 C41 P2 123.0(7) . . ?
C27 C28 C24 120.3(8) . . ?
N2 C27 C28 123.6(8) . . ?
C22 C23 C19 119.8(7) . . ?
C38 C37 C36 119.0(11) . . ?
C26 C25 C24 121.1(8) . . ?
C31 C30 C29 120.0(9) . . ?
C7 C12 C11 120.8(9) . . ?
C1 C6 C5 118.9(11) . . ?
C41 C42 C43 120.9(13) . . ?
C39 C38 C37 121.0(9) . . ?
C45 C46 C41 118.6(12) . . ?
C35 C36 C37 120.3(10) . . ?
C22 N1 Ag2 123.2(6) . . ?
C21 N1 Ag2 121.4(5) . . ?
C21 N1 C22 114.2(7) . . ?
C17 C18 C13 121.0(9) . . ?
C7 C8 C9 120.4(9) . . ?
C4 C3 C2 120.3(10) . . ?
C21 C20 C19 119.4(8) . . ?
C5 C4 C3 120.6(10) . . ?
C32 C33 C34 120.3(9) . . ?
C16 C15 C14 120.0(9) . . ?
C32 C31 C30 120.4(10) . . ?
C4 C5 C6 120.6(10) . . ?
C10 C11 C12 118.9(11) . . ?
C45 C44 C43 121.9(12) . . ?
C35 C40 C39 120.2(9) . . ?
C33 C32 C31 120.0(10) . . ?
C11 C10 C9 120.8(10) . . ?
C38 C39 C40 119.6(9) . . ?
C44 C45 C46 120.4(14) . . ?
C26 N2 Ag1 123.9(5) . 2_667 ?
C27 N2 Ag1 118.9(6) . 2_667 ?
C27 N2 C26 117.1(7) . . ?
C44 C43 C42 119.0(13) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 9 -1 0.1442 -1.0375 9.0012 -1.0044 0.3839 -0.8845 -0.1343
4 2 -8 0.2708 3.9811 2.0365 -8.0193 0.0347 -0.1507 -1.0469
-4 0 8 0.2316 -3.9897 -0.0340 8.0175 0.0123 -0.0636 1.0126
-1 -8 -1 0.1148 -0.9647 -8.0195 -0.9890 -0.0153 0.9367 0.1566
-5 -2 -5 0.1224 -4.9863 -2.0513 -4.9793 0.8158 0.6125 0.1327
3 -9 2 0.1431 3.0350 -8.9820 1.9966 -0.6725 0.7570 0.0171
-6 0 5 0.2061 -5.9881 -0.0540 5.0248 0.4139 0.1276 0.9742
-1 1 10 0.2119 -0.9975 0.9961 10.0050 -0.4254 -0.3778 0.8586
0 0 -10 0.1864 -0.0052 -0.0042 -10.0019 0.5650 0.3185 -0.7782
5 3 5 0.0958 4.9820 3.0525 4.9784 -0.7924 -0.7197 -0.1499
-1 -9 -1 0.1148 -0.9604 -9.0207 -0.9881 -0.0388 1.0438 0.1737
1 9 1 0.1331 0.9604 9.0207 0.9881 0.0388 -1.0438 -0.1737
-4 7 -5 0.1519 -4.0264 6.9690 -4.9914 0.9111 -0.3994 -0.1188
0 -2 10 0.2148 0.0138 -1.9982 10.0037 -0.6119 -0.1042 0.8124
-5 -2 5 0.2075 -4.9811 -2.0471 5.0227 0.2509 0.2941 0.9109
0 -7 7 0.1935 0.0336 -7.0056 7.0077 -0.5598 0.5269 0.6646
0 -3 -9 0.1947 0.0082 -3.0074 -8.9990 0.4380 0.6080 -0.6490
5 -3 5 0.1445 5.0077 -2.9548 4.9838 -0.9332 -0.0769 -0.0472

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_8
_database_code_depnum_ccdc_archive 'CCDC 1056428'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_audit_creation_date             2014-05-09
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C87 H72 Ag3 N3 P4 Se3, H2 O, C H4 O'
_chemical_formula_sum            'C88 H79 Ag3 N3 O2 P4 Se3'
_chemical_formula_weight         1894.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag3 N3 P4 C88 H72 Se3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6363(6)
_cell_length_b                   16.8676(5)
_cell_length_c                   19.0727(10)
_cell_angle_alpha                97.323(3)
_cell_angle_beta                 112.344(4)
_cell_angle_gamma                94.429(3)
_cell_volume                     4278.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8303
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.2720
_cell_measurement_theta_min      3.9540
_exptl_absorpt_coefficient_mu    7.979
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.7404
_exptl_crystal_size_mid          0.3575
_exptl_crystal_size_min          0.2067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28724
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.157
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9805
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   67.0000 -167.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   67.0000 -167.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega -155.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -77.0000 -180.0000 147

#__ type_ start__ end____ width___ exp.time_
  5 omega -157.00  -89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega -147.00  -74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega -145.00 -105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -30.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -30.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -12.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   89.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 16 omega   48.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 17 omega   66.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
 18 omega  116.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega    6.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   16.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 21 omega   84.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 22 omega   82.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   74.00  141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
 24 omega   57.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  144.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 26 omega   84.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -12.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  124.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -12.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 29 omega   79.00  146.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 30 omega   57.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000 -180.0000 65
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0737224000
_diffrn_orient_matrix_UB_12      -0.0090627000
_diffrn_orient_matrix_UB_13      -0.0395894000
_diffrn_orient_matrix_UB_21      0.0531823000
_diffrn_orient_matrix_UB_22      -0.0565978000
_diffrn_orient_matrix_UB_23      0.0551921000
_diffrn_orient_matrix_UB_31      -0.0702498000
_diffrn_orient_matrix_UB_32      -0.0731856000
_diffrn_orient_matrix_UB_33      -0.0569225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10689
_reflns_number_total             15959
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         15959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C2(H2), C30(H30), C78(H78), C84(H84), C5(H5), C18(H18), C73(H73),
 C6(H6), C8(H8), C70(H70), C20(H20), C76(H76), C66(H66), C45(H45), C4(H4),
 C47(H47), C82(H82), C74(H74), C28(H28), C87(H87), C64(H64), C49(H49), C81(H81),
  C43(H43), C44(H44), C33(H33), C38(H38), C39(H39), C32(H32), C79(H79),
 C14(H14), C46(H46), C36(H36), C29(H29), C35(H35), C75(H75), C80(H80), C69(H69),
  C3(H3), C59(H59), C51(H51), C10(H10), C50(H50), C16(H16), C55(H55), C85(H85),
 C17(H17), C41(H41), C68(H68), C9(H9), C12(H12), C34(H34), C53(H53), C21(H21),
 C67(H67), C27(H27), C52(H52), C62(H62), C86(H86), C61(H61), C26(H26), C24(H24),
  C63(H63), C15(H15), C11(H11), C22(H22), C23(H23), C58(H58), C57(H57),
 C56(H56), C40(H40)
2.c Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.18256(4) 0.72936(3) 0.29248(3) 0.05394(17) Uani 1 1 d . . . . .
Ag3 Ag -0.05212(4) 0.87701(4) 0.19538(3) 0.05700(18) Uani 1 1 d . . . . .
Ag2 Ag 0.16755(5) 0.98456(4) 0.28554(4) 0.05787(18) Uani 1 1 d . . . . .
Se1 Se 0.28348(6) 0.87372(5) 0.29683(5) 0.0549(2) Uani 1 1 d . . . . .
Se2 Se 0.04843(6) 0.97698(5) 0.14302(5) 0.0552(2) Uani 1 1 d . . . . .
Se3 Se 0.04867(6) 0.82063(5) 0.31611(5) 0.0558(2) Uani 1 1 d . . . . .
P2 P 0.29506(15) 0.67832(12) 0.40925(11) 0.0510(5) Uani 1 1 d . . . . .
P1 P 0.10493(16) 0.62839(13) 0.17243(12) 0.0561(5) Uani 1 1 d . . . . .
P3 P 0.18767(16) 1.09881(13) 0.38497(12) 0.0552(5) Uani 1 1 d . . . . .
P4 P -0.23490(15) 0.86180(14) 0.12349(12) 0.0570(5) Uani 1 1 d . . . . .
C60 C -0.0317(6) 1.0619(5) 0.1387(5) 0.0556(19) Uani 1 1 d . . . . .
C37 C 0.3142(5) 0.8641(5) 0.2080(5) 0.0529(18) Uani 1 1 d . . . . .
C72 C -0.2265(7) 0.8992(5) -0.0112(5) 0.064(2) Uani 1 1 d . . . . .
H72 H -0.1684 0.9325 0.0221 0.077 Uiso 1 1 calc R U . . .
C71 C -0.2819(6) 0.8544(5) 0.0191(5) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.4034(6) 0.6403(5) 0.3970(5) 0.0535(18) Uani 1 1 d . . . . .
C65 C -0.2956(6) 0.9429(5) 0.1510(5) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.0372(7) 0.5361(5) 0.1786(5) 0.060(2) Uani 1 1 d . . . . .
C83 C -0.0383(6) 0.7519(5) 0.3427(5) 0.059(2) Uani 1 1 d . . . . .
C42 C 0.2817(6) 1.0982(5) 0.4805(5) 0.058(2) Uani 1 1 d . . . . .
C31 C 0.3544(7) 0.7549(5) 0.4944(5) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.0233(7) 0.7431(5) 0.0846(5) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.0786 0.7778 0.1200 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4583(7) 0.6893(6) 0.3719(6) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.4396 0.7393 0.3613 0.088 Uiso 1 1 calc R U . . .
C78 C -0.3767(7) 0.7675(6) 0.1570(6) 0.079(3) Uani 1 1 d . . . . .
H78 H -0.4072 0.8135 0.1599 0.095 Uiso 1 1 calc R U . . .
C84 C -0.1319(7) 0.7667(6) 0.3348(5) 0.070(3) Uani 1 1 d . . . . .
H84 H -0.1561 0.8120 0.3151 0.085 Uiso 1 1 calc R U . . .
C48 C 0.2264(6) 1.1936(5) 0.3621(5) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.1923(6) 0.5920(5) 0.1316(5) 0.060(2) Uani 1 1 d . . . . .
C5 C -0.1425(7) 0.6419(6) -0.0191(5) 0.073(3) Uani 1 1 d . . . . .
H5 H -0.1991 0.6078 -0.0535 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1792(8) 0.5927(6) 0.0562(5) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.1213 0.6086 0.0227 0.087 Uiso 1 1 calc R U . . .
C73 C -0.2557(9) 0.8951(6) -0.0892(6) 0.081(3) Uani 1 1 d . . . . .
H73 H -0.2176 0.9248 -0.1088 0.097 Uiso 1 1 calc R U . . .
C54 C 0.0756(7) 1.1173(6) 0.4038(5) 0.069(2) Uani 1 1 d . . . . .
C6 C -0.0730(7) 0.6123(5) 0.0401(5) 0.067(2) Uani 1 1 d . . . . .
H6 H -0.0820 0.5584 0.0449 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0337(8) 0.5458(6) 0.2081(6) 0.080(3) Uani 1 1 d . . . . .
H8 H -0.0433 0.5971 0.2259 0.096 Uiso 1 1 calc R U . . .
C70 C -0.3652(9) 0.9803(8) 0.1020(7) 0.104(4) Uani 1 1 d . . . . .
H70 H -0.3848 0.9634 0.0494 0.125 Uiso 1 1 calc R U . . .
C19 C 0.2401(6) 0.5961(5) 0.4397(5) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.1799(8) 0.5321(6) 0.3829(6) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.1704 0.5332 0.3320 0.093 Uiso 1 1 calc R U . . .
C76 C -0.3672(8) 0.8084(7) -0.0305(6) 0.089(3) Uani 1 1 d . . . . .
H76 H -0.4062 0.7795 -0.0110 0.107 Uiso 1 1 calc R U . . .
C66 C -0.2642(8) 0.9759(7) 0.2279(6) 0.083(3) Uani 1 1 d . . . . .
H66 H -0.2130 0.9553 0.2640 0.099 Uiso 1 1 calc R U . . .
C77 C -0.2952(6) 0.7713(5) 0.1379(5) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.4353(7) 1.1005(6) 0.6227(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.4866 1.1014 0.6703 0.088 Uiso 1 1 calc R U . . .
C4 C -0.1290(8) 0.7203(6) -0.0276(5) 0.074(3) Uani 1 1 d . . . . .
H4 H -0.1757 0.7394 -0.0681 0.089 Uiso 1 1 calc R U . . .
C47 C 0.2668(7) 1.1134(6) 0.5466(5) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.2043 1.1238 0.5442 0.083 Uiso 1 1 calc R U . . .
C82 C -0.2541(8) 0.6995(6) 0.1297(7) 0.082(3) Uani 1 1 d . . . . .
H82 H -0.1999 0.6996 0.1155 0.098 Uiso 1 1 calc R U . . .
C74 C -0.3437(9) 0.8457(7) -0.1385(6) 0.090(3) Uani 1 1 d . . . . .
H74 H -0.3647 0.8422 -0.1915 0.108 Uiso 1 1 calc R U . . .
C28 C 0.5681(9) 0.5918(8) 0.3742(7) 0.097(4) Uani 1 1 d . . . . .
H28 H 0.6226 0.5754 0.3654 0.116 Uiso 1 1 calc R U . . .
N2 N -0.1526(9) 1.1851(6) 0.1269(7) 0.106(3) Uani 1 1 d . . . . .
N3 N -0.1644(8) 0.6468(6) 0.3820(6) 0.104(3) Uani 1 1 d . . . . .
C87 C -0.0085(8) 0.6827(6) 0.3707(6) 0.082(3) Uani 1 1 d . . . . .
H87 H 0.0546 0.6697 0.3777 0.098 Uiso 1 1 calc R U . . .
C64 C -0.0641(8) 1.0986(6) 0.0748(6) 0.080(3) Uani 1 1 d . . . . .
H64 H -0.0459 1.0836 0.0338 0.096 Uiso 1 1 calc R U . . .
C49 C 0.2818(8) 1.2584(6) 0.4167(6) 0.077(3) Uani 1 1 d . . . . .
H49 H 0.3008 1.2555 0.4686 0.092 Uiso 1 1 calc R U . . .
C81 C -0.2935(10) 0.6305(7) 0.1425(8) 0.103(4) Uani 1 1 d . . . . .
H81 H -0.2663 0.5834 0.1366 0.124 Uiso 1 1 calc R U . . .
C1 C 0.0103(6) 0.6636(5) 0.0922(5) 0.0559(19) Uani 1 1 d . . . . .
C43 C 0.3757(7) 1.0820(5) 0.4853(5) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.3864 1.0687 0.4405 0.079 Uiso 1 1 calc R U . . .
C44 C 0.4529(7) 1.0856(6) 0.5557(6) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.5164 1.0780 0.5585 0.099 Uiso 1 1 calc R U . . .
C33 C 0.4880(9) 0.8081(8) 0.6163(6) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.5478 0.8026 0.6553 0.108 Uiso 1 1 calc R U . . .
C38 C 0.3321(8) 0.7906(6) 0.1782(6) 0.078(3) Uani 1 1 d . . . . .
H38 H 0.3266 0.7453 0.2003 0.093 Uiso 1 1 calc R U . . .
C39 C 0.3583(8) 0.7848(7) 0.1150(7) 0.087(3) Uani 1 1 d . . . . .
H39 H 0.3682 0.7344 0.0951 0.104 Uiso 1 1 calc R U . . .
C32 C 0.4434(8) 0.7482(6) 0.5544(5) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.4731 0.7017 0.5521 0.092 Uiso 1 1 calc R U . . .
C79 C -0.4141(9) 0.6976(9) 0.1717(8) 0.104(4) Uani 1 1 d . . . . .
H79 H -0.4674 0.6969 0.1870 0.125 Uiso 1 1 calc R U . . .
C14 C 0.2786(7) 0.5679(6) 0.1823(7) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.2896 0.5672 0.2335 0.100 Uiso 1 1 calc R U . . .
C46 C 0.3430(8) 1.1137(6) 0.6181(5) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.3307 1.1229 0.6627 0.092 Uiso 1 1 calc R U . . .
C36 C 0.3116(7) 0.8243(5) 0.4991(5) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.2521 0.8298 0.4596 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5411(8) 0.6659(7) 0.3622(7) 0.088(3) Uani 1 1 d . . . . .
H29 H 0.5793 0.7012 0.3471 0.105 Uiso 1 1 calc R U . . .
C35 C 0.3553(8) 0.8854(7) 0.5611(6) 0.082(3) Uani 1 1 d . . . . .
H35 H 0.3261 0.9322 0.5634 0.098 Uiso 1 1 calc R U . . .
C75 C -0.3983(9) 0.8028(8) -0.1087(7) 0.107(4) Uani 1 1 d . . . . .
H75 H -0.4568 0.7697 -0.1414 0.129 Uiso 1 1 calc R U . . .
C80 C -0.3724(10) 0.6285(8) 0.1639(8) 0.111(4) Uani 1 1 d . . . . .
H80 H -0.3979 0.5806 0.1732 0.133 Uiso 1 1 calc R U . . .
C69 C -0.4084(11) 1.0416(9) 0.1256(8) 0.126(5) Uani 1 1 d . . . . .
H69 H -0.4586 1.0632 0.0897 0.152 Uiso 1 1 calc R U . . .
C3 C -0.0457(8) 0.7715(6) 0.0243(6) 0.072(3) Uani 1 1 d . . . . .
H3 H -0.0362 0.8250 0.0186 0.086 Uiso 1 1 calc R U . . .
C59 C 0.0182(8) 1.0499(8) 0.4081(6) 0.084(3) Uani 1 1 d . . . . .
H59 H 0.0335 0.9981 0.3992 0.101 Uiso 1 1 calc R U . . .
C51 C 0.2825(10) 1.3365(7) 0.3201(7) 0.096(4) Uani 1 1 d . . . . .
H51 H 0.3019 1.3841 0.3065 0.115 Uiso 1 1 calc R U . . .
C10 C -0.0740(11) 0.4007(8) 0.1894(8) 0.106(4) Uani 1 1 d . . . . .
H10 H -0.1096 0.3556 0.1950 0.127 Uiso 1 1 calc R U . . .
C50 C 0.3100(9) 1.3296(6) 0.3944(8) 0.102(4) Uani 1 1 d . . . . .
H50 H 0.3487 1.3730 0.4321 0.122 Uiso 1 1 calc R U . . .
C16 C 0.3340(11) 0.5448(8) 0.0775(9) 0.103(4) Uani 1 1 d . . . . .
H16 H 0.3810 0.5276 0.0593 0.124 Uiso 1 1 calc R U . . .
C55 C 0.0531(9) 1.1950(8) 0.4186(7) 0.099(4) Uani 1 1 d . . . . .
H55 H 0.0925 1.2402 0.4171 0.118 Uiso 1 1 calc R U . . .
C85 C -0.1903(8) 0.7151(8) 0.3558(7) 0.095(4) Uani 1 1 d . . . . .
H85 H -0.2524 0.7286 0.3516 0.114 Uiso 1 1 calc R U . . .
C17 C 0.2514(9) 0.5700(7) 0.0289(8) 0.093(3) Uani 1 1 d . . . . .
H17 H 0.2427 0.5722 -0.0216 0.112 Uiso 1 1 calc R U . . .
C41 C 0.3273(10) 0.9265(7) 0.1742(7) 0.102(4) Uani 1 1 d . . . . .
H41 H 0.3172 0.9774 0.1926 0.123 Uiso 1 1 calc R U . . .
C68 C -0.3776(10) 1.0709(8) 0.2017(8) 0.102(4) Uani 1 1 d . . . . .
H68 H -0.4058 1.1132 0.2181 0.122 Uiso 1 1 calc R U . . .
C9 C -0.0923(9) 0.4765(8) 0.2110(7) 0.096(3) Uani 1 1 d . . . . .
H9 H -0.1437 0.4825 0.2279 0.116 Uiso 1 1 calc R U . . .
C12 C 0.0530(8) 0.4590(6) 0.1560(6) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.1028 0.4516 0.1376 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4444(9) 0.8767(7) 0.6211(6) 0.093(4) Uani 1 1 d . . . . .
H34 H 0.4737 0.9173 0.6640 0.111 Uiso 1 1 calc R U . . .
C53 C 0.1983(8) 1.2005(6) 0.2862(6) 0.076(3) Uani 1 1 d . . . . .
H53 H 0.1606 1.1571 0.2482 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1339(9) 0.4670(7) 0.4004(7) 0.091(3) Uani 1 1 d . . . . .
H21 H 0.0940 0.4253 0.3612 0.110 Uiso 1 1 calc R U . . .
C67 C -0.3062(10) 1.0386(8) 0.2532(7) 0.104(4) Uani 1 1 d . . . . .
H67 H -0.2850 1.0580 0.3055 0.125 Uiso 1 1 calc R U . . .
C27 C 0.5127(9) 0.5412(7) 0.3998(7) 0.096(4) Uani 1 1 d . . . . .
H27 H 0.5306 0.4908 0.4094 0.115 Uiso 1 1 calc R U . . .
C52 C 0.2260(10) 1.2734(7) 0.2650(7) 0.102(4) Uani 1 1 d . . . . .
H52 H 0.2054 1.2779 0.2134 0.122 Uiso 1 1 calc R U . . .
C62 C -0.1231(9) 1.1481(7) 0.1893(8) 0.100(4) Uani 1 1 d . . . . .
H62 H -0.1435 1.1641 0.2289 0.120 Uiso 1 1 calc R U . . .
C86 C -0.0741(11) 0.6324(8) 0.3884(8) 0.113(5) Uani 1 1 d . . . . .
H86 H -0.0529 0.5853 0.4060 0.135 Uiso 1 1 calc R U . . .
C61 C -0.0632(7) 1.0866(6) 0.1960(5) 0.072(2) Uani 1 1 d . . . . .
H61 H -0.0446 1.0622 0.2395 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4309(7) 0.5661(6) 0.4108(6) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.3938 0.5320 0.4279 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2517(9) 0.5926(7) 0.5131(6) 0.092(3) Uani 1 1 d . . . . .
H24 H 0.2907 0.6346 0.5523 0.110 Uiso 1 1 calc R U . . .
C63 C -0.1249(10) 1.1589(7) 0.0726(8) 0.102(4) Uani 1 1 d . . . . .
H63 H -0.1472 1.1821 0.0284 0.122 Uiso 1 1 calc R U . . .
C15 C 0.3496(9) 0.5442(7) 0.1514(9) 0.105(4) Uani 1 1 d . . . . .
H15 H 0.4081 0.5280 0.1835 0.126 Uiso 1 1 calc R U . . .
C11 C -0.0058(10) 0.3920(7) 0.1606(8) 0.100(4) Uani 1 1 d . . . . .
H11 H 0.0033 0.3404 0.1431 0.120 Uiso 1 1 calc R U . . .
C22 C 0.1463(11) 0.4637(9) 0.4721(8) 0.108(4) Uani 1 1 d . . . . .
H22 H 0.1153 0.4196 0.4832 0.130 Uiso 1 1 calc R U . . .
C23 C 0.2050(12) 0.5255(9) 0.5309(8) 0.119(5) Uani 1 1 d . . . . .
H23 H 0.2138 0.5231 0.5814 0.142 Uiso 1 1 calc R U . . .
C58 C -0.0617(10) 1.0634(12) 0.4262(8) 0.118(5) Uani 1 1 d . . . . .
H58 H -0.1021 1.0187 0.4275 0.142 Uiso 1 1 calc R U . . .
C57 C -0.0863(11) 1.1379(15) 0.4425(9) 0.137(7) Uani 1 1 d . . . . .
H57 H -0.1390 1.1443 0.4577 0.165 Uiso 1 1 calc R U . . .
C56 C -0.0308(12) 1.2022(12) 0.4358(8) 0.131(6) Uani 1 1 d . . . . .
H56 H -0.0493 1.2532 0.4428 0.157 Uiso 1 1 calc R U . . .
N1 N 0.3701(7) 0.8468(7) 0.0815(6) 0.099(3) Uani 1 1 d . . . . .
C40 C 0.3555(13) 0.9166(9) 0.1126(9) 0.131(6) Uani 1 1 d . . . . .
H40 H 0.3647 0.9620 0.0918 0.157 Uiso 1 1 calc R U . . .
O2 O -0.3450(10) 1.2366(8) 0.0698(8) 0.166(5) Uani 1 1 d G . . . .
H2A H -0.2835 1.2350 0.0796 0.249 Uiso 1 1 d G U . . .
H2B H -0.3640 1.2756 0.0461 0.249 Uiso 1 1 d G U . . .
C88 C -0.4621(16) 1.3992(11) 0.0578(13) 0.175(8) Uani 1 1 d . . . . .
H88A H -0.4828 1.3626 0.0100 0.262 Uiso 1 1 calc R U . . .
H88B H -0.4473 1.4530 0.0501 0.262 Uiso 1 1 calc R U . . .
H88C H -0.5147 1.3973 0.0762 0.262 Uiso 1 1 calc R U . . .
O1 O -0.3849(19) 1.3789(19) 0.1069(11) 0.320(15) Uani 1 1 d . . . . .
H1 H -0.3955 1.3711 0.1449 0.480 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 Se1 2.7236(10) . ?
Ag1 Se3 2.7156(11) . ?
Ag1 P2 2.5164(19) . ?
Ag1 P1 2.483(2) . ?
Ag3 Ag2 3.2689(9) . ?
Ag3 Se2 2.6777(10) . ?
Ag3 Se3 2.5642(10) . ?
Ag3 P4 2.473(2) . ?
Ag2 Se1 2.5952(11) . ?
Ag2 Se2 2.5921(10) . ?
Ag2 P3 2.440(2) . ?
Se1 C37 1.903(8) . ?
Se2 C60 1.911(8) . ?
Se3 C83 1.906(8) . ?
P2 C25 1.838(8) . ?
P2 C31 1.811(9) . ?
P2 C19 1.816(8) . ?
P1 C7 1.821(9) . ?
P1 C13 1.838(9) . ?
P1 C1 1.833(8) . ?
P3 C42 1.820(8) . ?
P3 C48 1.814(8) . ?
P3 C54 1.849(9) . ?
P4 C71 1.826(8) . ?
P4 C65 1.815(10) . ?
P4 C77 1.807(9) . ?
C60 C64 1.375(11) . ?
C60 C61 1.370(12) . ?
C37 C38 1.382(12) . ?
C37 C41 1.340(12) . ?
C72 C71 1.391(12) . ?
C72 C73 1.374(12) . ?
C71 C76 1.349(12) . ?
C25 C30 1.360(12) . ?
C25 C26 1.371(11) . ?
C65 C70 1.356(13) . ?
C65 C66 1.382(13) . ?
C7 C8 1.366(13) . ?
C7 C12 1.381(12) . ?
C83 C84 1.366(12) . ?
C83 C87 1.378(11) . ?
C42 C47 1.355(12) . ?
C42 C43 1.395(12) . ?
C31 C32 1.393(12) . ?
C31 C36 1.379(12) . ?
C2 C1 1.375(11) . ?
C2 C3 1.378(12) . ?
C30 C29 1.374(14) . ?
C78 C77 1.373(13) . ?
C78 C79 1.368(14) . ?
C84 C85 1.373(13) . ?
C48 C49 1.368(12) . ?
C48 C53 1.370(12) . ?
C13 C18 1.379(12) . ?
C13 C14 1.395(13) . ?
C5 C6 1.381(12) . ?
C5 C4 1.362(13) . ?
C18 C17 1.401(14) . ?
C73 C74 1.396(15) . ?
C54 C59 1.390(13) . ?
C54 C55 1.397(14) . ?
C6 C1 1.385(11) . ?
C8 C9 1.415(14) . ?
C70 C69 1.367(16) . ?
C19 C20 1.393(13) . ?
C19 C24 1.354(12) . ?
C20 C21 1.386(13) . ?
C76 C75 1.373(14) . ?
C66 C67 1.387(14) . ?
C77 C82 1.412(13) . ?
C45 C44 1.392(14) . ?
C45 C46 1.358(14) . ?
C4 C3 1.383(13) . ?
C47 C46 1.396(12) . ?
C82 C81 1.350(14) . ?
C74 C75 1.359(16) . ?
C28 C29 1.360(15) . ?
C28 C27 1.387(16) . ?
N2 C62 1.354(15) . ?
N2 C63 1.289(15) . ?
N3 C85 1.339(13) . ?
N3 C86 1.324(15) . ?
C87 C86 1.397(14) . ?
C64 C63 1.396(15) . ?
C49 C50 1.408(14) . ?
C81 C80 1.362(17) . ?
C43 C44 1.378(12) . ?
C33 C32 1.358(14) . ?
C33 C34 1.374(16) . ?
C38 C39 1.393(14) . ?
C39 N1 1.326(13) . ?
C79 C80 1.374(18) . ?
C14 C15 1.433(16) . ?
C36 C35 1.372(13) . ?
C35 C34 1.402(15) . ?
C69 C68 1.356(17) . ?
C59 C58 1.365(18) . ?
C51 C50 1.341(15) . ?
C51 C52 1.356(15) . ?
C10 C9 1.371(16) . ?
C10 C11 1.318(17) . ?
C16 C17 1.352(17) . ?
C16 C15 1.340(17) . ?
C55 C56 1.396(17) . ?
C41 C40 1.381(16) . ?
C68 C67 1.341(15) . ?
C12 C11 1.400(14) . ?
C53 C52 1.418(13) . ?
C21 C22 1.318(15) . ?
C27 C26 1.378(14) . ?
C62 C61 1.397(15) . ?
C24 C23 1.420(15) . ?
C22 C23 1.383(18) . ?
C58 C57 1.37(2) . ?
C57 C56 1.35(2) . ?
N1 C40 1.320(16) . ?
C88 O1 1.27(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
Se3 Ag1 Se1 84.28(3) . . ?
P2 Ag1 Se1 104.15(5) . . ?
P2 Ag1 Se3 114.97(6) . . ?
P1 Ag1 Se1 121.74(6) . . ?
P1 Ag1 Se3 111.90(6) . . ?
P1 Ag1 P2 115.97(7) . . ?
Se2 Ag3 Ag2 50.49(2) . . ?
Se3 Ag3 Ag2 69.73(3) . . ?
Se3 Ag3 Se2 117.41(3) . . ?
P4 Ag3 Ag2 152.75(6) . . ?
P4 Ag3 Se2 113.20(6) . . ?
P4 Ag3 Se3 129.18(6) . . ?
Se1 Ag2 Ag3 101.20(3) . . ?
Se2 Ag2 Ag3 52.85(2) . . ?
Se2 Ag2 Se1 109.88(4) . . ?
P3 Ag2 Ag3 118.56(6) . . ?
P3 Ag2 Se1 126.35(6) . . ?
P3 Ag2 Se2 122.44(6) . . ?
Ag2 Se1 Ag1 109.47(4) . . ?
C37 Se1 Ag1 107.1(2) . . ?
C37 Se1 Ag2 107.0(2) . . ?
Ag2 Se2 Ag3 76.66(3) . . ?
C60 Se2 Ag3 96.3(2) . . ?
C60 Se2 Ag2 107.6(2) . . ?
Ag3 Se3 Ag1 111.66(4) . . ?
C83 Se3 Ag1 106.6(3) . . ?
C83 Se3 Ag3 109.9(2) . . ?
C25 P2 Ag1 112.8(3) . . ?
C31 P2 Ag1 114.5(3) . . ?
C31 P2 C25 101.7(4) . . ?
C31 P2 C19 105.5(4) . . ?
C19 P2 Ag1 116.8(3) . . ?
C19 P2 C25 104.0(4) . . ?
C7 P1 Ag1 116.3(3) . . ?
C7 P1 C13 103.7(4) . . ?
C7 P1 C1 101.7(4) . . ?
C13 P1 Ag1 114.9(3) . . ?
C1 P1 Ag1 114.8(3) . . ?
C1 P1 C13 103.7(4) . . ?
C42 P3 Ag2 116.7(3) . . ?
C42 P3 C54 103.1(4) . . ?
C48 P3 Ag2 112.0(3) . . ?
C48 P3 C42 102.9(4) . . ?
C48 P3 C54 103.9(4) . . ?
C54 P3 Ag2 116.5(3) . . ?
C71 P4 Ag3 117.6(3) . . ?
C65 P4 Ag3 115.0(3) . . ?
C65 P4 C71 102.6(4) . . ?
C77 P4 Ag3 111.0(3) . . ?
C77 P4 C71 104.3(4) . . ?
C77 P4 C65 105.0(4) . . ?
C64 C60 Se2 120.3(8) . . ?
C61 C60 Se2 122.6(6) . . ?
C61 C60 C64 117.0(9) . . ?
C38 C37 Se1 119.9(7) . . ?
C41 C37 Se1 123.8(8) . . ?
C41 C37 C38 116.1(9) . . ?
C73 C72 C71 121.3(9) . . ?
C72 C71 P4 117.9(6) . . ?
C76 C71 P4 124.1(7) . . ?
C76 C71 C72 118.0(8) . . ?
C30 C25 P2 117.1(6) . . ?
C30 C25 C26 118.8(9) . . ?
C26 C25 P2 124.2(7) . . ?
C70 C65 P4 125.7(8) . . ?
C70 C65 C66 114.8(10) . . ?
C66 C65 P4 119.2(7) . . ?
C8 C7 P1 116.1(7) . . ?
C8 C7 C12 119.2(9) . . ?
C12 C7 P1 124.7(8) . . ?
C84 C83 Se3 123.4(6) . . ?
C84 C83 C87 116.4(8) . . ?
C87 C83 Se3 120.2(7) . . ?
C47 C42 P3 124.6(7) . . ?
C47 C42 C43 118.3(8) . . ?
C43 C42 P3 117.1(7) . . ?
C32 C31 P2 123.1(7) . . ?
C36 C31 P2 118.6(7) . . ?
C36 C31 C32 118.3(9) . . ?
C1 C2 C3 120.0(8) . . ?
C25 C30 C29 120.8(9) . . ?
C79 C78 C77 121.5(11) . . ?
C83 C84 C85 120.4(9) . . ?
C49 C48 P3 123.4(7) . . ?
C49 C48 C53 118.4(9) . . ?
C53 C48 P3 118.3(7) . . ?
C18 C13 P1 123.2(8) . . ?
C18 C13 C14 119.9(10) . . ?
C14 C13 P1 116.7(7) . . ?
C4 C5 C6 120.7(9) . . ?
C13 C18 C17 121.3(11) . . ?
C72 C73 C74 118.9(10) . . ?
C59 C54 P3 116.5(8) . . ?
C59 C54 C55 121.2(10) . . ?
C55 C54 P3 122.1(9) . . ?
C5 C6 C1 119.5(8) . . ?
C7 C8 C9 118.9(10) . . ?
C65 C70 C69 123.5(12) . . ?
C20 C19 P2 117.5(7) . . ?
C24 C19 P2 125.1(8) . . ?
C24 C19 C20 117.4(9) . . ?
C21 C20 C19 121.7(9) . . ?
C71 C76 C75 122.2(10) . . ?
C65 C66 C67 122.5(10) . . ?
C78 C77 P4 125.1(8) . . ?
C78 C77 C82 117.8(9) . . ?
C82 C77 P4 117.1(7) . . ?
C46 C45 C44 119.7(9) . . ?
C5 C4 C3 119.8(9) . . ?
C42 C47 C46 121.6(9) . . ?
C81 C82 C77 119.9(11) . . ?
C75 C74 C73 119.7(10) . . ?
C29 C28 C27 118.7(10) . . ?
C63 N2 C62 116.4(11) . . ?
C86 N3 C85 114.4(9) . . ?
C83 C87 C86 119.3(10) . . ?
C60 C64 C63 118.8(11) . . ?
C48 C49 C50 120.0(10) . . ?
C82 C81 C80 121.4(12) . . ?
C2 C1 P1 118.4(6) . . ?
C2 C1 C6 120.0(8) . . ?
C6 C1 P1 121.7(6) . . ?
C44 C43 C42 120.8(9) . . ?
C43 C44 C45 119.7(10) . . ?
C32 C33 C34 119.9(10) . . ?
C37 C38 C39 119.5(9) . . ?
N1 C39 C38 123.9(11) . . ?
C33 C32 C31 121.7(10) . . ?
C78 C79 C80 119.6(12) . . ?
C13 C14 C15 116.6(11) . . ?
C45 C46 C47 119.9(9) . . ?
C35 C36 C31 121.0(9) . . ?
C28 C29 C30 121.0(10) . . ?
C36 C35 C34 119.5(10) . . ?
C74 C75 C76 120.0(10) . . ?
C81 C80 C79 119.7(12) . . ?
C68 C69 C70 119.8(12) . . ?
C2 C3 C4 120.1(8) . . ?
C58 C59 C54 116.9(13) . . ?
C50 C51 C52 119.3(11) . . ?
C11 C10 C9 119.9(12) . . ?
C51 C50 C49 121.7(10) . . ?
C15 C16 C17 121.4(12) . . ?
C56 C55 C54 117.4(13) . . ?
N3 C85 C84 124.7(10) . . ?
C16 C17 C18 118.8(12) . . ?
C37 C41 C40 121.2(11) . . ?
C67 C68 C69 119.7(12) . . ?
C10 C9 C8 120.6(12) . . ?
C7 C12 C11 120.1(11) . . ?
C33 C34 C35 119.7(10) . . ?
C48 C53 C52 120.6(9) . . ?
C22 C21 C20 120.5(12) . . ?
C68 C67 C66 119.5(11) . . ?
C26 C27 C28 119.7(10) . . ?
C51 C52 C53 120.1(11) . . ?
N2 C62 C61 122.1(12) . . ?
N3 C86 C87 124.7(10) . . ?
C60 C61 C62 120.3(10) . . ?
C25 C26 C27 121.0(10) . . ?
C19 C24 C23 120.8(12) . . ?
N2 C63 C64 125.3(11) . . ?
C16 C15 C14 121.9(12) . . ?
C10 C11 C12 121.1(12) . . ?
C21 C22 C23 120.4(11) . . ?
C22 C23 C24 119.2(11) . . ?
C59 C58 C57 124.5(15) . . ?
C56 C57 C58 117.2(15) . . ?
C57 C56 C55 122.6(16) . . ?
C40 N1 C39 115.2(10) . . ?
N1 C40 C41 124.1(11) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -5 -10 0.2184 -0.0042 -4.9730 -10.0135 0.4412 -0.2714 0.9342
1 9 -9 0.0875 0.9894 9.0248 -8.9726 0.3464 -0.9534 -0.2192
-9 -2 9 0.1694 -9.0047 -1.9995 8.9931 -1.0018 0.1306 0.2670
9 -1 -8 0.1305 9.0063 -0.9798 -8.0010 0.9896 0.0928 -0.1055
2 -9 6 0.1167 2.0123 -9.0172 5.9732 -0.0064 0.9470 0.1786
-8 -1 9 0.1539 -8.0031 -1.0232 8.9952 -0.9368 0.1287 0.1251
-2 9 -6 0.1129 -2.0123 9.0172 -5.9732 0.0064 -0.9470 -0.1786
-1 -9 8 0.0946 -0.9901 -9.0221 7.9727 -0.3069 0.8980 0.2760
-2 -10 2 0.1515 -1.9951 -10.0056 1.9703 -0.1344 0.5689 0.7603
1 9 5 0.4001 0.9995 8.9867 5.0259 -0.2067 -0.1781 -1.0140
1 -5 10 0.2486 1.0115 -5.0277 9.9844 -0.2751 0.8894 -0.2714
0 -11 0 0.1357 0.0066 -11.0006 -0.0322 0.1015 0.6212 0.8065
0 -11 2 0.1159 0.0080 -11.0060 1.9676 0.0224 0.7319 0.6929

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_goutam8_2
_database_code_depnum_ccdc_archive 'CCDC 1056429'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H49 Ag N P3 Se, 2(C H4 O)'
_chemical_formula_sum            'C61 H57 Ag N O2 P3 Se'
_chemical_formula_weight         1115.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag Se N P3 C61 H57 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2175(10)
_cell_length_b                   13.7065(10)
_cell_length_c                   17.1985(15)
_cell_angle_alpha                87.407(7)
_cell_angle_beta                 86.817(7)
_cell_angle_gamma                69.329(7)
_cell_volume                     2689.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7400
_cell_measurement_theta_min      3.8630
_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4129
_exptl_crystal_size_mid          0.3036
_exptl_crystal_size_min          0.1212
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17132
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.245
_diffrn_reflns_theta_min         3.871
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9743
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00  -41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  130.0000 -168.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00  -43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega    4.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega -131.00 -106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega -154.00  -99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega -149.00 -107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega -151.00 -125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega -105.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  130.0000 -168.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega -157.00 -125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega -156.00 -107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega  109.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  126.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega  109.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  126.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  -42.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   15.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
 16 omega    8.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   49.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega  121.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   31.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   17.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 21 omega   18.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega    7.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
 23 omega   31.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 24 omega   13.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   78.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   50.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 30 omega   64.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 31 omega   64.00  154.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000    0.0000 129

#__ type_ start__ end____ width___ exp.time_
 33 omega   56.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000 -120.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0601254000
_diffrn_orient_matrix_UB_12      -0.0135517000
_diffrn_orient_matrix_UB_13      -0.0819258000
_diffrn_orient_matrix_UB_21      0.1204850000
_diffrn_orient_matrix_UB_22      -0.0425792000
_diffrn_orient_matrix_UB_23      0.0365988000
_diffrn_orient_matrix_UB_31      -0.0025090000
_diffrn_orient_matrix_UB_32      -0.1114686000
_diffrn_orient_matrix_UB_33      -0.0013190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6002
_reflns_number_total             9975
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.319
_refine_diff_density_min         -2.664
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00050(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2390
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C47(H47), C59(H59), C8(H8), C32(H32), C48(H48), C3(H3), C30(H30),
 C29(H29), C34(H34), C41(H41), C15(H15), C50(H50), C56(H56), C10(H10), C9(H9),
 C52(H52), C12(H12), C27(H27), C42(H42), C6(H6), C39(H39), C16(H16), C18(H18),
 C5(H5), C11(H11), C4(H4), C53(H53), C24(H24), C33(H33), C54(H54), C35(H35),
 C2(H2), C20(H20), C38(H38), C26(H26), C58(H58), C45(H45), C28(H28), C57(H57),
 C21(H21), C14(H14), C23(H23), C46(H46), C17(H17), C40(H40), C51(H51), C36(H36),
  C22(H22)
2.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C60(H60A,H60B,H60C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ag Ag 0.59297(5) 0.23128(4) 0.27696(3) 0.0543(2) Uani 1 1 d . . . . .
Se Se 0.41850(8) 0.30161(8) 0.38538(6) 0.0710(3) Uani 1 1 d . . . . .
P1 P 0.65803(17) 0.38527(14) 0.22415(12) 0.0507(5) Uani 1 1 d . . . . .
P2 P 0.75529(18) 0.13239(15) 0.37064(12) 0.0523(5) Uani 1 1 d . . . . .
P3 P 0.54571(18) 0.13032(15) 0.17121(12) 0.0524(5) Uani 1 1 d . . . . .
C44 C 0.6503(8) 0.1050(6) 0.0179(5) 0.064(2) Uani 1 1 d . . . . .
H44 H 0.5792 0.1511 0.0008 0.077 Uiso 1 1 calc R U . . .
C47 C 0.8611(9) -0.0330(7) 0.0677(7) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.9321 -0.0800 0.0841 0.099 Uiso 1 1 calc R U . . .
C59 C 0.2052(9) 0.4720(7) 0.3596(6) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.2257 0.5028 0.4008 0.090 Uiso 1 1 calc R U . . .
C19 C 0.9005(7) 0.1251(6) 0.3337(5) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.7871(7) 0.2846(6) 0.0954(5) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.7418 0.2424 0.1018 0.072 Uiso 1 1 calc R U . . .
C37 C 0.4224(7) 0.2052(6) 0.1126(5) 0.0568(19) Uani 1 1 d . . . . .
C32 C 0.8807(10) -0.0830(7) 0.4018(6) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.9485 -0.0725 0.3825 0.098 Uiso 1 1 calc R U . . .
C48 C 0.7682(7) 0.0055(6) 0.1202(6) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.7766 -0.0158 0.1723 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7385(7) 0.1926(6) 0.4660(4) 0.0515(18) Uani 1 1 d . . . . .
C7 C 0.7719(7) 0.3638(5) 0.1478(4) 0.0514(18) Uani 1 1 d . . . . .
C1 C 0.7076(7) 0.4485(6) 0.2993(4) 0.0544(19) Uani 1 1 d . . . . .
C13 C 0.5353(7) 0.4899(5) 0.1820(5) 0.0523(18) Uani 1 1 d . . . . .
C3 C 0.6703(13) 0.5759(9) 0.3986(6) 0.095(3) Uani 1 1 d . . . . .
H3 H 0.6198 0.6347 0.4236 0.114 Uiso 1 1 calc R U . . .
C30 C 0.7862(8) 0.1364(7) 0.5321(5) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.8267 0.0650 0.5291 0.081 Uiso 1 1 calc R U . . .
C43 C 0.6616(8) 0.0763(6) 0.0960(5) 0.059(2) Uani 1 1 d . . . . .
C29 C 0.7750(9) 0.1838(8) 0.6019(5) 0.076(3) Uani 1 1 d . . . . .
H29 H 0.8081 0.1449 0.6459 0.091 Uiso 1 1 calc R U . . .
C34 C 0.7881(16) -0.1970(10) 0.4599(8) 0.119(5) Uani 1 1 d . . . . .
H34 H 0.7932 -0.2625 0.4799 0.143 Uiso 1 1 calc R U . . .
C41 C 0.2690(9) 0.2192(8) 0.0263(7) 0.092(3) Uani 1 1 d . . . . .
H41 H 0.2262 0.1873 0.0006 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4479(10) 0.6167(8) 0.0822(6) 0.090(3) Uani 1 1 d . . . . .
H15 H 0.4550 0.6510 0.0353 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7734(8) -0.0012(6) 0.4002(5) 0.062(2) Uani 1 1 d . . . . .
C50 C 0.4609(8) 0.0191(7) 0.2809(6) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.4466 0.0772 0.3112 0.090 Uiso 1 1 calc R U . . .
C56 C 0.2352(8) 0.3353(7) 0.2761(5) 0.068(2) Uani 1 1 d . . . . .
H56 H 0.2781 0.2686 0.2590 0.082 Uiso 1 1 calc R U . . .
C10 C 0.9378(8) 0.3287(7) 0.0240(5) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.9924 0.3175 -0.0176 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8689(7) 0.2685(7) 0.0344(5) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.8775 0.2160 -0.0004 0.080 Uiso 1 1 calc R U . . .
C52 C 0.4550(11) -0.1516(9) 0.2660(9) 0.110(5) Uani 1 1 d . . . . .
H52 H 0.4375 -0.2087 0.2863 0.132 Uiso 1 1 calc R U . . .
C12 C 0.8442(7) 0.4225(6) 0.1362(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.8372 0.4750 0.1706 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6655(8) 0.3471(7) 0.5415(6) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.6251 0.4185 0.5447 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3547(8) 0.1620(7) 0.0737(6) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.3687 0.0910 0.0806 0.089 Uiso 1 1 calc R U . . .
C6 C 0.8206(8) 0.4014(6) 0.3246(5) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.8712 0.3418 0.3007 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3104(8) 0.3704(7) 0.0554(5) 0.072(2) Uani 1 1 d . . . . .
H39 H 0.2945 0.4419 0.0500 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3402(9) 0.6389(7) 0.1205(6) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.2746 0.6901 0.1004 0.096 Uiso 1 1 calc R U . . .
C18 C 0.4259(8) 0.5119(6) 0.2191(5) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.4177 0.4765 0.2652 0.078 Uiso 1 1 calc R U . . .
C55 C 0.2748(7) 0.3736(6) 0.3367(5) 0.0569(19) Uani 1 1 d . . . . .
C5 C 0.8588(10) 0.4427(8) 0.3857(6) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.9351 0.4122 0.4021 0.101 Uiso 1 1 calc R U . . .
C11 C 0.9256(8) 0.4051(7) 0.0754(5) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.9728 0.4456 0.0691 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7811(14) 0.5300(10) 0.4216(6) 0.102(4) Uani 1 1 d . . . . .
H4 H 0.8059 0.5578 0.4627 0.122 Uiso 1 1 calc R U . . .
C53 C 0.5032(10) -0.1546(7) 0.1930(8) 0.098(4) Uani 1 1 d . . . . .
H53 H 0.5162 -0.2131 0.1634 0.118 Uiso 1 1 calc R U . . .
C24 C 0.9888(8) 0.1276(7) 0.3801(6) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.9755 0.1314 0.4338 0.089 Uiso 1 1 calc R U . . .
C33 C 0.8866(14) -0.1806(8) 0.4322(8) 0.111(4) Uani 1 1 d . . . . .
H33 H 0.9585 -0.2349 0.4336 0.133 Uiso 1 1 calc R U . . .
C54 C 0.5337(8) -0.0720(6) 0.1611(6) 0.076(3) Uani 1 1 d . . . . .
H54 H 0.5680 -0.0751 0.1112 0.091 Uiso 1 1 calc R U . . .
N N 0.0682(7) 0.4883(7) 0.2602(5) 0.083(2) Uani 1 1 d . . . . .
C35 C 0.6815(14) -0.1181(11) 0.4587(8) 0.132(6) Uani 1 1 d . . . . .
H35 H 0.6141 -0.1294 0.4777 0.158 Uiso 1 1 calc R U . . .
C2 C 0.6318(10) 0.5352(7) 0.3375(5) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.5551 0.5661 0.3221 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9238(8) 0.1214(7) 0.2543(5) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.8656 0.1208 0.2218 0.083 Uiso 1 1 calc R U . . .
C38 C 0.3985(8) 0.3103(6) 0.1024(5) 0.069(2) Uani 1 1 d . . . . .
H38 H 0.4424 0.3416 0.1276 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6765(7) 0.2986(6) 0.4720(5) 0.0575(19) Uani 1 1 d . . . . .
H26 H 0.6421 0.3373 0.4282 0.069 Uiso 1 1 calc R U . . .
C49 C 0.5110(7) 0.0168(6) 0.2071(5) 0.059(2) Uani 1 1 d . . . . .
C58 C 0.1042(10) 0.5243(8) 0.3202(7) 0.087(3) Uani 1 1 d . . . . .
H58 H 0.0579 0.5900 0.3374 0.104 Uiso 1 1 calc R U . . .
C45 C 0.7428(10) 0.0663(8) -0.0346(6) 0.081(3) Uani 1 1 d . . . . .
H45 H 0.7342 0.0858 -0.0871 0.097 Uiso 1 1 calc R U . . .
C28 C 0.7146(9) 0.2895(8) 0.6068(6) 0.080(3) Uani 1 1 d . . . . .
H28 H 0.7068 0.3219 0.6542 0.096 Uiso 1 1 calc R U . . .
C57 C 0.1352(9) 0.3921(8) 0.2403(6) 0.084(3) Uani 1 1 d . . . . .
H57 H 0.1122 0.3620 0.1997 0.101 Uiso 1 1 calc R U . . .
C21 C 1.0286(10) 0.1186(8) 0.2219(6) 0.087(3) Uani 1 1 d . . . . .
H21 H 1.0415 0.1166 0.1681 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5447(8) 0.5434(6) 0.1139(5) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.6177 0.5298 0.0888 0.086 Uiso 1 1 calc R U . . .
C23 C 1.0959(8) 0.1245(8) 0.3480(6) 0.082(3) Uani 1 1 d . . . . .
H23 H 1.1540 0.1264 0.3799 0.098 Uiso 1 1 calc R U . . .
C46 C 0.8481(10) -0.0013(8) -0.0095(7) 0.087(3) Uani 1 1 d . . . . .
H46 H 0.9114 -0.0260 -0.0450 0.104 Uiso 1 1 calc R U . . .
C17 C 0.3295(8) 0.5861(7) 0.1876(6) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.2562 0.6004 0.2125 0.087 Uiso 1 1 calc R U . . .
C40 C 0.2456(8) 0.3252(7) 0.0161(6) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.1873 0.3654 -0.0165 0.094 Uiso 1 1 calc R U . . .
C51 C 0.4315(11) -0.0649(10) 0.3106(8) 0.109(4) Uani 1 1 d . . . . .
H51 H 0.3962 -0.0626 0.3601 0.131 Uiso 1 1 calc R U . . .
C36 C 0.6759(10) -0.0213(8) 0.4285(7) 0.096(4) Uani 1 1 d . . . . .
H36 H 0.6034 0.0323 0.4274 0.116 Uiso 1 1 calc R U . . .
C22 C 1.1161(9) 0.1187(8) 0.2695(7) 0.088(3) Uani 1 1 d . . . . .
H22 H 1.1889 0.1149 0.2478 0.106 Uiso 1 1 calc R U . . .
O2 O -0.0794(7) 0.6489(6) 0.1726(5) 0.107(2) Uani 1 1 d . . . . .
H2A H -0.0349 0.6035 0.2003 0.161 Uiso 1 1 calc R U . . .
O1 O 0.0578(9) 0.7710(7) 0.1535(5) 0.120(3) Uani 1 1 d . . . . .
H1 H 0.0152 0.7362 0.1589 0.180 Uiso 1 1 calc R U . . .
C61 C -0.1853(12) 0.6979(9) 0.2145(9) 0.125(5) Uani 1 1 d . . . . .
H61A H -0.2421 0.6685 0.2010 0.188 Uiso 1 1 calc R U . . .
H61B H -0.2134 0.7713 0.2017 0.188 Uiso 1 1 calc R U . . .
H61C H -0.1727 0.6874 0.2693 0.188 Uiso 1 1 calc R U . . .
C60 C 0.0598(15) 0.8172(10) 0.2237(8) 0.144(6) Uani 1 1 d . . . . .
H60A H 0.1080 0.8594 0.2170 0.216 Uiso 1 1 calc R U . . .
H60B H 0.0912 0.7639 0.2629 0.216 Uiso 1 1 calc R U . . .
H60C H -0.0184 0.8601 0.2396 0.216 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
Ag Se 2.6871(11) . ?
Ag P1 2.6158(17) . ?
Ag P2 2.574(2) . ?
Ag P3 2.543(2) . ?
Se C55 1.904(8) . ?
P1 C7 1.814(8) . ?
P1 C1 1.829(7) . ?
P1 C13 1.827(8) . ?
P2 C19 1.821(8) . ?
P2 C25 1.839(7) . ?
P2 C31 1.817(8) . ?
P3 C37 1.823(8) . ?
P3 C43 1.835(9) . ?
P3 C49 1.826(8) . ?
C44 C43 1.383(11) . ?
C44 C45 1.371(12) . ?
C47 C48 1.374(13) . ?
C47 C46 1.378(14) . ?
C59 C55 1.378(11) . ?
C59 C58 1.385(13) . ?
C19 C24 1.387(11) . ?
C19 C20 1.380(11) . ?
C8 C7 1.398(10) . ?
C8 C9 1.377(11) . ?
C37 C42 1.387(10) . ?
C37 C38 1.371(10) . ?
C32 C31 1.393(13) . ?
C32 C33 1.394(13) . ?
C48 C43 1.394(11) . ?
C25 C30 1.379(10) . ?
C25 C26 1.386(10) . ?
C7 C12 1.392(9) . ?
C1 C6 1.388(11) . ?
C1 C2 1.388(11) . ?
C13 C18 1.387(11) . ?
C13 C14 1.376(11) . ?
C3 C4 1.349(16) . ?
C3 C2 1.390(13) . ?
C30 C29 1.368(12) . ?
C29 C28 1.378(12) . ?
C34 C33 1.357(18) . ?
C34 C35 1.369(18) . ?
C41 C42 1.355(12) . ?
C41 C40 1.383(12) . ?
C15 C16 1.377(14) . ?
C15 C14 1.374(13) . ?
C31 C36 1.373(13) . ?
C50 C49 1.375(12) . ?
C50 C51 1.391(12) . ?
C56 C55 1.371(11) . ?
C56 C57 1.359(12) . ?
C10 C9 1.372(11) . ?
C10 C11 1.362(12) . ?
C52 C53 1.352(16) . ?
C52 C51 1.379(16) . ?
C12 C11 1.370(11) . ?
C27 C26 1.373(11) . ?
C27 C28 1.381(13) . ?
C6 C5 1.392(11) . ?
C39 C38 1.379(11) . ?
C39 C40 1.382(12) . ?
C16 C17 1.359(13) . ?
C18 C17 1.375(12) . ?
C5 C4 1.384(16) . ?
C53 C54 1.393(12) . ?
C24 C23 1.378(13) . ?
C54 C49 1.416(11) . ?
N C58 1.324(13) . ?
N C57 1.332(12) . ?
C35 C36 1.383(14) . ?
C20 C21 1.356(13) . ?
C45 C46 1.373(14) . ?
C21 C22 1.384(13) . ?
C23 C22 1.360(13) . ?
O2 C61 1.403(15) . ?
O1 C60 1.394(13) . ?

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 Ag Se 109.47(5) . . ?
P2 Ag Se 97.18(5) . . ?
P2 Ag P1 102.61(6) . . ?
P3 Ag Se 113.19(5) . . ?
P3 Ag P1 114.08(6) . . ?
P3 Ag P2 118.61(7) . . ?
C55 Se Ag 110.1(2) . . ?
C7 P1 Ag 120.3(2) . . ?
C7 P1 C1 103.2(3) . . ?
C7 P1 C13 102.5(4) . . ?
C1 P1 Ag 114.0(2) . . ?
C13 P1 Ag 110.8(2) . . ?
C13 P1 C1 104.4(3) . . ?
C19 P2 Ag 113.0(3) . . ?
C19 P2 C25 104.3(4) . . ?
C25 P2 Ag 113.9(3) . . ?
C31 P2 Ag 118.9(3) . . ?
C31 P2 C19 104.2(4) . . ?
C31 P2 C25 100.8(4) . . ?
C37 P3 Ag 115.2(3) . . ?
C37 P3 C43 101.7(4) . . ?
C37 P3 C49 104.5(3) . . ?
C43 P3 Ag 116.2(2) . . ?
C49 P3 Ag 114.4(3) . . ?
C49 P3 C43 103.2(4) . . ?
C45 C44 C43 120.8(9) . . ?
C48 C47 C46 119.5(10) . . ?
C55 C59 C58 118.9(9) . . ?
C24 C19 P2 124.3(7) . . ?
C20 C19 P2 118.5(7) . . ?
C20 C19 C24 117.1(8) . . ?
C9 C8 C7 120.3(7) . . ?
C42 C37 P3 124.3(6) . . ?
C38 C37 P3 118.2(6) . . ?
C38 C37 C42 117.4(8) . . ?
C31 C32 C33 120.0(11) . . ?
C47 C48 C43 120.6(9) . . ?
C30 C25 P2 122.4(6) . . ?
C30 C25 C26 118.5(7) . . ?
C26 C25 P2 119.0(6) . . ?
C8 C7 P1 118.3(5) . . ?
C12 C7 P1 124.6(6) . . ?
C12 C7 C8 117.1(7) . . ?
C6 C1 P1 118.7(6) . . ?
C6 C1 C2 119.1(8) . . ?
C2 C1 P1 121.9(7) . . ?
C18 C13 P1 117.6(6) . . ?
C14 C13 P1 123.7(7) . . ?
C14 C13 C18 118.7(8) . . ?
C4 C3 C2 119.8(11) . . ?
C29 C30 C25 121.2(8) . . ?
C44 C43 P3 123.8(7) . . ?
C44 C43 C48 118.7(8) . . ?
C48 C43 P3 117.5(7) . . ?
C30 C29 C28 119.7(9) . . ?
C33 C34 C35 120.8(11) . . ?
C42 C41 C40 119.7(9) . . ?
C14 C15 C16 119.4(9) . . ?
C32 C31 P2 124.4(7) . . ?
C36 C31 P2 117.8(8) . . ?
C36 C31 C32 117.6(8) . . ?
C49 C50 C51 120.4(10) . . ?
C57 C56 C55 121.8(9) . . ?
C11 C10 C9 119.3(8) . . ?
C10 C9 C8 121.1(8) . . ?
C53 C52 C51 120.8(10) . . ?
C11 C12 C7 121.8(7) . . ?
C26 C27 C28 119.7(9) . . ?
C41 C42 C37 122.6(8) . . ?
C1 C6 C5 120.5(9) . . ?
C38 C39 C40 120.5(8) . . ?
C17 C16 C15 120.1(9) . . ?
C17 C18 C13 120.0(8) . . ?
C59 C55 Se 120.4(7) . . ?
C56 C55 Se 124.0(7) . . ?
C56 C55 C59 115.6(8) . . ?
C4 C5 C6 118.7(10) . . ?
C10 C11 C12 120.4(8) . . ?
C3 C4 C5 121.7(10) . . ?
C52 C53 C54 121.4(11) . . ?
C23 C24 C19 121.2(9) . . ?
C34 C33 C32 120.4(13) . . ?
C53 C54 C49 118.0(10) . . ?
C58 N C57 114.7(9) . . ?
C34 C35 C36 118.7(13) . . ?
C1 C2 C3 120.2(10) . . ?
C21 C20 C19 122.3(9) . . ?
C37 C38 C39 121.1(8) . . ?
C27 C26 C25 120.8(8) . . ?
C50 C49 P3 118.1(6) . . ?
C50 C49 C54 119.9(8) . . ?
C54 C49 P3 121.9(7) . . ?
N C58 C59 125.4(10) . . ?
C44 C45 C46 119.8(10) . . ?
C29 C28 C27 120.1(9) . . ?
N C57 C56 123.6(9) . . ?
C20 C21 C22 119.5(10) . . ?
C15 C14 C13 121.1(9) . . ?
C22 C23 C24 119.8(10) . . ?
C45 C46 C47 120.7(10) . . ?
C16 C17 C18 120.7(9) . . ?
C39 C40 C41 118.8(9) . . ?
C52 C51 C50 119.5(12) . . ?
C31 C36 C35 122.5(12) . . ?
C23 C22 C21 120.1(10) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 -8 -5 0.1651 -3.3963 -8.0923 -4.9754 0.3131 -0.2467 0.9171
-1 0 -11 0.1626 -0.9934 -0.0125 -11.0094 0.8424 -0.5221 0.0184
-1 -7 6 0.1426 -1.3293 -7.1070 6.2189 -0.4931 0.3701 0.7873
2 0 11 0.1396 1.8538 0.4385 10.9628 -0.7926 0.6059 -0.0680
3 8 6 0.1858 3.4119 7.6484 5.9955 -0.3897 0.3048 -0.8690
-2 -1 -11 0.1646 -1.9417 -0.7137 -10.9552 0.7904 -0.6045 0.0989
7 0 -2 0.0721 7.2783 0.1467 -2.0897 0.6068 0.7942 -0.0319
-7 -1 2 0.0362 -7.4445 -0.7504 2.0389 -0.6045 -0.7904 0.0996
5 0 -8 0.1197 5.0091 -0.0254 -8.0096 0.9577 0.3115 0.0008
-6 1 4 0.0591 -6.0063 1.0232 4.0050 -0.7031 -0.6207 -0.1043
1 -8 -3 0.1793 0.9954 -8.0112 -2.9904 0.4134 0.3516 0.8944
-7 0 -4 0.0836 -7.0026 0.0144 -4.0001 -0.0935 -0.9907 0.0212
1 7 -7 0.1933 1.2207 6.9192 -6.5250 0.5142 -0.3863 -0.7657
7 0 1 0.0836 7.0046 -0.0186 0.9974 0.3397 0.8812 -0.0168
4 0 -9 0.1296 4.0090 -0.0240 -9.0100 0.9795 0.1543 0.0045
0 -8 -1 0.1748 -0.0067 -8.0056 -0.9881 0.1890 0.3039 0.8937
7 7 0 0.1938 7.0117 6.9837 -0.0146 0.3281 0.5469 -0.7960

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_goutam10_1
_database_code_depnum_ccdc_archive 'CCDC 1056430'
_audit_update_record             
;
2015-03-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_audit_creation_date             2015-01-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H49 Ag N P3 S, C H4 O'
_chemical_formula_sum            'C60 H53 Ag N O P3 S'
_chemical_formula_weight         1036.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag P3 N S O C60 H53'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4611(6)
_cell_length_b                   12.6240(7)
_cell_length_c                   19.6133(13)
_cell_angle_alpha                85.935(5)
_cell_angle_beta                 74.285(5)
_cell_angle_gamma                71.483(5)
_cell_volume                     2589.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8650
_cell_measurement_theta_min      3.6900
_exptl_absorpt_coefficient_mu    4.689
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5456
_exptl_crystal_size_mid          0.4414
_exptl_crystal_size_min          0.3463
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16270
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.166
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9869
_diffrn_measured_fraction_theta_max 0.9665
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   46.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00    4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -95.00  -42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   61.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289   61.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega -152.00  -87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega -127.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega -127.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega -152.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -77.0000 -150.0000 144

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -45.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  100.0000 -145.0000 46

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   12.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 20 omega   83.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 21 omega  103.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   14.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   12.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 25 omega   90.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 26 omega    8.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000   60.0000 106

#__ type_ start__ end____ width___ exp.time_
 27 omega    8.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 28 omega   16.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -60.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0684531000
_diffrn_orient_matrix_UB_12      0.0527971000
_diffrn_orient_matrix_UB_13      0.0744270000
_diffrn_orient_matrix_UB_21      -0.1266584000
_diffrn_orient_matrix_UB_22      0.0433198000
_diffrn_orient_matrix_UB_23      -0.0214007000
_diffrn_orient_matrix_UB_31      -0.0297817000
_diffrn_orient_matrix_UB_32      -0.1087966000
_diffrn_orient_matrix_UB_33      0.0259743000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7432
_reflns_number_total             9535
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1579P)²+3.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2586
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C61) = Uanis(O60)
3.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C53(H53), C31(H31), C2(H2), C17(H17), C29(H29), C25(H25), C35(H35),
 C47(H47), C37(H37), C50(H50), C58(H58), C32(H32), C40(H40), C23(H23), C13(H13),
  C26(H26), C52(H52), C41(H41), C15(H15), C44(H44), C49(H49), C8(H8), C57(H57),
 C10(H10), C11(H11), C59(H59), C9(H9), C33(H33), C51(H51), C28(H28), C56(H56),
 C34(H34), C55(H55), C38(H38), C46(H46), C14(H14), C21(H21), C45(H45), C5(H5),
 C22(H22), C7(H7), C20(H20), C3(H3), C19(H19), C4(H4), C16(H16), C27(H27),
 C39(H39)
3.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
3.c Idealised tetrahedral OH refined as rotating group:
 O60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.33732(5) 0.71109(4) 0.24054(2) 0.0506(2) Uani 1 1 d . . . . .
P2 P 0.39869(16) 0.83189(13) 0.13560(8) 0.0466(4) Uani 1 1 d . . . . .
P P 0.54012(16) 0.56359(14) 0.27002(9) 0.0499(4) Uani 1 1 d . . . . .
P4 P 0.18993(18) 0.83279(14) 0.35184(9) 0.0513(4) Uani 1 1 d . . . . .
S S 0.2250(2) 0.57435(17) 0.22579(14) 0.0787(7) Uani 1 1 d . . . . .
C30 C 0.4992(6) 0.7579(5) 0.0535(3) 0.0470(14) Uani 1 1 d . . . . .
C36 C 0.4913(7) 0.9155(6) 0.1531(3) 0.0515(15) Uani 1 1 d . . . . .
C43 C 0.3358(8) 0.9711(7) 0.3459(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.3414 0.9713 0.2977 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2710(6) 0.9348(6) 0.1060(4) 0.0529(16) Uani 1 1 d . . . . .
C53 C -0.0371(9) 0.9095(8) 0.3128(4) 0.076(2) Uani 1 1 d . . . . .
H53 H -0.0170 0.8356 0.2988 0.091 Uiso 1 1 calc R U . . .
C48 C 0.0483(7) 0.9419(6) 0.3407(3) 0.0529(15) Uani 1 1 d . . . . .
C6 C 0.6396(6) 0.4750(6) 0.1924(4) 0.0542(16) Uani 1 1 d . . . . .
C31 C 0.6097(7) 0.7786(6) 0.0145(4) 0.0586(17) Uani 1 1 d . . . . .
H31 H 0.6376 0.8312 0.0308 0.070 Uiso 1 1 calc R U . . .
C2 C 0.0870(9) 0.7315(8) 0.1495(4) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.1217 0.7829 0.1611 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6022(9) 0.7101(7) 0.3413(5) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.5162 0.7509 0.3496 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2689(8) 0.9474(8) 0.0355(4) 0.075(2) Uani 1 1 d . . . . .
H29 H 0.3357 0.9028 0.0007 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5065(7) 0.4618(6) 0.3380(4) 0.0609(18) Uani 1 1 d . . . . .
C54 C 0.1214(7) 0.7551(6) 0.4258(4) 0.0563(16) Uani 1 1 d . U . . .
N N 0.0724(6) 0.5463(7) 0.1549(4) 0.079(2) Uani 1 1 d . . . . .
C25 C 0.1720(9) 1.0050(8) 0.1557(4) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.1721 0.9987 0.2032 0.098 Uiso 1 1 calc R U . . .
C35 C 0.4576(8) 0.6792(6) 0.0284(4) 0.0603(17) Uani 1 1 d . . . . .
H35 H 0.3848 0.6631 0.0548 0.072 Uiso 1 1 calc R U . . .
C47 C 0.2605(8) 0.9107(7) 0.4627(4) 0.0653(19) Uani 1 1 d . . . . .
H47 H 0.2148 0.8700 0.4938 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4647(8) 1.0295(6) 0.1400(4) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.3971 1.0676 0.1210 0.079 Uiso 1 1 calc R U . . .
C50 C -0.0940(9) 1.1306(8) 0.3485(5) 0.081(2) Uani 1 1 d . . . . .
H50 H -0.1129 1.2056 0.3598 0.098 Uiso 1 1 calc R U . . .
C58 C -0.0414(9) 0.7355(8) 0.5270(4) 0.079(2) Uani 1 1 d . U . . .
H58 H -0.1217 0.7657 0.5578 0.095 Uiso 1 1 calc R U . . .
C32 C 0.6800(8) 0.7206(7) -0.0495(4) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.7556 0.7329 -0.0750 0.083 Uiso 1 1 calc R U . . .
C40 C 0.6686(10) 0.9177(8) 0.1955(5) 0.083(3) Uani 1 1 d . . . . .
H40 H 0.7385 0.8788 0.2125 0.099 Uiso 1 1 calc R U . . .
C23 C 0.5610(11) 0.4392(8) 0.3939(5) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.6197 0.4738 0.3974 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6502(7) 0.6131(6) 0.3005(4) 0.0561(17) Uani 1 1 d . . . . .
C13 C 0.7816(8) 0.5542(9) 0.2865(5) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.8170 0.4902 0.2579 0.093 Uiso 1 1 calc R U . . .
C26 C 0.0730(10) 1.0843(10) 0.1360(6) 0.112(4) Uani 1 1 d . . . . .
H26 H 0.0076 1.1318 0.1700 0.134 Uiso 1 1 calc R U . . .
C52 C -0.1485(12) 0.9854(11) 0.3065(6) 0.105(4) Uani 1 1 d . . . . .
H52 H -0.2064 0.9619 0.2911 0.126 Uiso 1 1 calc R U . . .
C41 C 0.5918(8) 0.8622(6) 0.1819(4) 0.0642(19) Uani 1 1 d . . . . .
H41 H 0.6080 0.7867 0.1923 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8079(11) 0.6865(11) 0.3573(6) 0.096(3) Uani 1 1 d . . . . .
H15 H 0.8603 0.7101 0.3775 0.116 Uiso 1 1 calc R U . . .
C1 C 0.1214(7) 0.6219(6) 0.1720(4) 0.0582(17) Uani 1 1 d . . . . .
C44 C 0.3974(9) 1.0316(8) 0.3715(6) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.4440 1.0720 0.3408 0.100 Uiso 1 1 calc R U . . .
C49 C 0.0162(8) 1.0544(6) 0.3580(4) 0.067(2) Uani 1 1 d . . . . .
H49 H 0.0704 1.0784 0.3764 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7497(8) 0.4626(8) 0.0688(4) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.7753 0.4988 0.0272 0.090 Uiso 1 1 calc R U . . .
C57 C 0.0305(12) 0.6288(8) 0.5373(5) 0.096(3) Uani 1 1 d . U . . .
H57 H -0.0003 0.5862 0.5742 0.115 Uiso 1 1 calc R U . . .
C10 C 0.7454(11) 0.2976(8) 0.1307(7) 0.111(4) Uani 1 1 d . . . . .
H10 H 0.7668 0.2201 0.1309 0.133 Uiso 1 1 calc R U . . .
C11 C 0.6750(10) 0.3589(7) 0.1934(6) 0.100(4) Uani 1 1 d . . . . .
H11 H 0.6521 0.3223 0.2353 0.120 Uiso 1 1 calc R U . . .
C59 C 0.0026(7) 0.7989(7) 0.4723(4) 0.0627(18) Uani 1 1 d . U . . .
H59 H -0.0475 0.8713 0.4666 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7828(9) 0.3496(8) 0.0697(5) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.8311 0.3079 0.0287 0.102 Uiso 1 1 calc R U . . .
C33 C 0.6357(9) 0.6453(7) -0.0742(4) 0.073(2) Uani 1 1 d . . . . .
H33 H 0.6809 0.6077 -0.1171 0.087 Uiso 1 1 calc R U . . .
C51 C -0.1761(11) 1.0967(11) 0.3226(6) 0.101(3) Uani 1 1 d . . . . .
H51 H -0.2503 1.1486 0.3158 0.121 Uiso 1 1 calc R U . . .
C28 C 0.1689(10) 1.0252(10) 0.0168(5) 0.106(4) Uani 1 1 d . . . . .
H28 H 0.1677 1.0318 -0.0305 0.127 Uiso 1 1 calc R U . . .
C56 C 0.1485(13) 0.5867(9) 0.4917(7) 0.122(5) Uani 1 1 d . U . . .
H56 H 0.1999 0.5153 0.4984 0.146 Uiso 1 1 calc R U . . .
C34 C 0.5255(9) 0.6255(7) -0.0359(4) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.4961 0.5752 -0.0535 0.085 Uiso 1 1 calc R U . . .
C55 C 0.1916(11) 0.6485(8) 0.4365(6) 0.106(4) Uani 1 1 d . U . . .
H55 H 0.2711 0.6172 0.4053 0.127 Uiso 1 1 calc R U . . .
C38 C 0.5421(10) 1.0858(7) 0.1561(5) 0.084(3) Uani 1 1 d . . . . .
H38 H 0.5249 1.1619 0.1475 0.100 Uiso 1 1 calc R U . . .
C46 C 0.3223(10) 0.9709(9) 0.4877(5) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.3185 0.9704 0.5357 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8568(10) 0.5937(12) 0.3162(6) 0.099(3) Uani 1 1 d . . . . .
H14 H 0.9434 0.5550 0.3074 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4443(14) 0.3121(9) 0.4404(6) 0.112(4) Uani 1 1 d . . . . .
H21 H 0.4239 0.2616 0.4748 0.134 Uiso 1 1 calc R U . . .
C45 C 0.3888(9) 1.0311(8) 0.4424(6) 0.085(3) Uani 1 1 d . . . . .
H45 H 0.4289 1.0725 0.4599 0.101 Uiso 1 1 calc R U . . .
C5 C -0.0106(10) 0.5811(13) 0.1153(6) 0.104(4) Uani 1 1 d . . . . .
H5 H -0.0430 0.5289 0.1024 0.125 Uiso 1 1 calc R U . . .
C22 C 0.5281(15) 0.3643(10) 0.4451(6) 0.114(4) Uani 1 1 d . . . . .
H22 H 0.5643 0.3499 0.4833 0.137 Uiso 1 1 calc R U . . .
C7 C 0.6778(8) 0.5235(6) 0.1298(4) 0.0652(19) Uani 1 1 d . . . . .
H7 H 0.6544 0.6010 0.1281 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3889(11) 0.3337(8) 0.3844(6) 0.097(3) Uani 1 1 d . . . . .
H20 H 0.3307 0.2983 0.3813 0.117 Uiso 1 1 calc R U . . .
C3 C -0.0011(10) 0.7624(11) 0.1087(5) 0.101(4) Uani 1 1 d . . . . .
H3 H -0.0257 0.8350 0.0925 0.121 Uiso 1 1 calc R U . . .
C42 C 0.2664(7) 0.9108(6) 0.3908(4) 0.0524(15) Uani 1 1 d . . . . .
C19 C 0.4204(8) 0.4087(7) 0.3326(5) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.3838 0.4230 0.2947 0.088 Uiso 1 1 calc R U . . .
C4 C -0.0502(11) 0.6857(16) 0.0931(6) 0.122(5) Uani 1 1 d . . . . .
H4 H -0.1108 0.7055 0.0672 0.146 Uiso 1 1 calc R U . . .
C16 C 0.6797(12) 0.7470(9) 0.3697(5) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.6464 0.8123 0.3971 0.109 Uiso 1 1 calc R U . . .
C27 C 0.0710(10) 1.0931(11) 0.0666(6) 0.123(5) Uani 1 1 d . . . . .
H27 H 0.0033 1.1452 0.0532 0.148 Uiso 1 1 calc R U . . .
C39 C 0.6428(11) 1.0312(8) 0.1842(5) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.6923 1.0698 0.1954 0.106 Uiso 1 1 calc R U . . .
C61 C 0.1723(19) 0.2853(16) 0.2606(13) 0.204(6) Uani 1 1 d . . . . .
H61A H 0.2540 0.2580 0.2271 0.306 Uiso 1 1 calc R U . . .
H61B H 0.1533 0.2247 0.2889 0.306 Uiso 1 1 calc R U . . .
H61C H 0.1738 0.3414 0.2907 0.306 Uiso 1 1 calc R U . . .
O60 O 0.0765(14) 0.3327(12) 0.2235(10) 0.204(6) Uani 1 1 d . . . . .
H60 H 0.1007 0.3741 0.1927 0.306 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 P2 2.5513(15) . ?
Ag1 P 2.6515(17) . ?
Ag1 P4 2.6093(17) . ?
Ag1 S 2.5309(19) . ?
P2 C30 1.821(7) . ?
P2 C36 1.821(7) . ?
P2 C24 1.819(6) . ?
P C6 1.833(7) . ?
P C18 1.836(7) . ?
P C12 1.817(7) . ?
P4 C48 1.819(8) . ?
P4 C54 1.831(7) . ?
P4 C42 1.828(7) . ?
S C1 1.737(7) . ?
C30 C31 1.384(9) . ?
C30 C35 1.398(10) . ?
C36 C37 1.394(10) . ?
C36 C41 1.380(10) . ?
C43 C44 1.386(12) . ?
C43 C42 1.378(10) . ?
C24 C29 1.387(10) . ?
C24 C25 1.381(11) . ?
C53 C48 1.415(11) . ?
C53 C52 1.362(14) . ?
C48 C49 1.391(10) . ?
C6 C11 1.391(11) . ?
C6 C7 1.359(10) . ?
C31 C32 1.403(11) . ?
C2 C1 1.388(11) . ?
C2 C3 1.398(13) . ?
C17 C12 1.384(12) . ?
C17 C16 1.372(12) . ?
C29 C28 1.368(12) . ?
C18 C23 1.372(12) . ?
C18 C19 1.386(12) . ?
C54 C59 1.383(10) . ?
C54 C55 1.366(12) . ?
N C1 1.352(10) . ?
N C5 1.336(13) . ?
C25 C26 1.379(12) . ?
C35 C34 1.383(11) . ?
C47 C46 1.380(11) . ?
C47 C42 1.392(10) . ?
C37 C38 1.404(12) . ?
C50 C49 1.373(12) . ?
C50 C51 1.369(14) . ?
C58 C57 1.371(14) . ?
C58 C59 1.374(11) . ?
C32 C33 1.379(12) . ?
C40 C41 1.372(11) . ?
C40 C39 1.381(13) . ?
C23 C22 1.391(13) . ?
C12 C13 1.411(11) . ?
C13 C14 1.383(13) . ?
C26 C27 1.364(15) . ?
C52 C51 1.379(16) . ?
C15 C14 1.346(16) . ?
C15 C16 1.386(16) . ?
C44 C45 1.365(14) . ?
C8 C9 1.355(13) . ?
C8 C7 1.376(11) . ?
C57 C56 1.366(15) . ?
C10 C11 1.401(15) . ?
C10 C9 1.354(15) . ?
C33 C34 1.372(12) . ?
C28 C27 1.365(15) . ?
C56 C55 1.364(14) . ?
C38 C39 1.378(13) . ?
C46 C45 1.362(14) . ?
C21 C22 1.351(18) . ?
C21 C20 1.381(16) . ?
C5 C4 1.337(19) . ?
C20 C19 1.392(12) . ?
C3 C4 1.353(19) . ?
C61 O60 1.43(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
P2 Ag1 P 112.02(5) . . ?
P2 Ag1 P4 111.54(5) . . ?
P4 Ag1 P 111.25(6) . . ?
S Ag1 P2 118.37(7) . . ?
S Ag1 P 97.49(6) . . ?
S Ag1 P4 105.26(8) . . ?
C30 P2 Ag1 116.4(2) . . ?
C30 P2 C36 102.9(3) . . ?
C36 P2 Ag1 112.2(2) . . ?
C24 P2 Ag1 118.0(2) . . ?
C24 P2 C30 102.4(3) . . ?
C24 P2 C36 103.1(3) . . ?
C6 P Ag1 110.8(2) . . ?
C6 P C18 103.0(3) . . ?
C18 P Ag1 115.5(3) . . ?
C12 P Ag1 119.2(2) . . ?
C12 P C6 104.7(3) . . ?
C12 P C18 101.8(3) . . ?
C48 P4 Ag1 117.3(2) . . ?
C48 P4 C54 101.5(3) . . ?
C48 P4 C42 101.9(3) . . ?
C54 P4 Ag1 114.8(2) . . ?
C42 P4 Ag1 114.8(2) . . ?
C42 P4 C54 104.4(3) . . ?
C1 S Ag1 113.9(3) . . ?
C31 C30 P2 123.7(5) . . ?
C31 C30 C35 119.4(6) . . ?
C35 C30 P2 116.8(5) . . ?
C37 C36 P2 123.6(6) . . ?
C41 C36 P2 117.5(5) . . ?
C41 C36 C37 118.8(7) . . ?
C42 C43 C44 121.0(8) . . ?
C29 C24 P2 123.1(6) . . ?
C25 C24 P2 118.9(5) . . ?
C25 C24 C29 118.0(7) . . ?
C52 C53 C48 120.6(9) . . ?
C53 C48 P4 117.2(6) . . ?
C49 C48 P4 125.5(6) . . ?
C49 C48 C53 117.3(7) . . ?
C11 C6 P 123.1(6) . . ?
C7 C6 P 119.3(5) . . ?
C7 C6 C11 117.5(7) . . ?
C30 C31 C32 120.4(7) . . ?
C1 C2 C3 118.1(10) . . ?
C16 C17 C12 120.9(9) . . ?
C28 C29 C24 120.3(8) . . ?
C23 C18 P 122.4(7) . . ?
C23 C18 C19 119.8(7) . . ?
C19 C18 P 117.8(6) . . ?
C59 C54 P4 123.6(6) . . ?
C55 C54 P4 118.6(6) . . ?
C55 C54 C59 117.8(7) . . ?
C5 N C1 117.5(10) . . ?
C26 C25 C24 121.1(8) . . ?
C34 C35 C30 119.5(7) . . ?
C46 C47 C42 120.1(8) . . ?
C36 C37 C38 118.8(7) . . ?
C51 C50 C49 120.2(9) . . ?
C57 C58 C59 121.4(9) . . ?
C33 C32 C31 119.3(8) . . ?
C41 C40 C39 120.5(9) . . ?
C18 C23 C22 119.7(10) . . ?
C17 C12 P 118.6(6) . . ?
C17 C12 C13 118.8(7) . . ?
C13 C12 P 122.5(7) . . ?
C14 C13 C12 118.6(10) . . ?
C27 C26 C25 119.8(10) . . ?
C53 C52 C51 120.6(10) . . ?
C40 C41 C36 121.7(7) . . ?
C14 C15 C16 120.1(9) . . ?
C2 C1 S 122.7(6) . . ?
N C1 S 115.9(6) . . ?
N C1 C2 121.4(7) . . ?
C45 C44 C43 119.3(9) . . ?
C50 C49 C48 121.3(8) . . ?
C9 C8 C7 119.7(8) . . ?
C56 C57 C58 118.2(9) . . ?
C9 C10 C11 120.9(9) . . ?
C6 C11 C10 119.4(9) . . ?
C58 C59 C54 120.1(8) . . ?
C10 C9 C8 119.7(9) . . ?
C34 C33 C32 120.4(7) . . ?
C50 C51 C52 119.8(10) . . ?
C27 C28 C29 121.0(9) . . ?
C55 C56 C57 120.6(10) . . ?
C33 C34 C35 120.9(8) . . ?
C56 C55 C54 121.9(10) . . ?
C39 C38 C37 121.7(8) . . ?
C45 C46 C47 120.2(8) . . ?
C15 C14 C13 121.8(10) . . ?
C22 C21 C20 120.0(9) . . ?
C46 C45 C44 120.9(8) . . ?
N C5 C4 124.5(12) . . ?
C21 C22 C23 120.9(11) . . ?
C6 C7 C8 122.7(8) . . ?
C21 C20 C19 119.9(10) . . ?
C4 C3 C2 119.5(11) . . ?
C43 C42 P4 117.7(5) . . ?
C43 C42 C47 118.5(7) . . ?
C47 C42 P4 123.8(6) . . ?
C18 C19 C20 119.6(9) . . ?
C5 C4 C3 119.1(10) . . ?
C17 C16 C15 119.7(10) . . ?
C26 C27 C28 119.7(9) . . ?
C38 C39 C40 118.5(8) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -13 0.1732 -1.0423 0.0088 -12.9883 -0.8949 0.4104 -0.3073
-5 0 7 0.2182 -4.9649 0.0123 7.0552 0.8656 0.4784 0.3298
0 8 0 0.1937 0.0188 8.0108 0.0212 0.4232 0.3442 -0.8716
7 0 2 0.2559 6.9913 -0.0224 1.9222 -0.3367 -0.9276 -0.1558
6 6 3 0.2603 6.0110 5.9883 2.9491 0.1242 -0.5650 -0.7539
0 7 -7 0.2023 -0.0075 7.0126 -6.9811 -0.1488 0.4541 -0.9440
-2 -8 -2 0.2877 -2.0212 -8.0038 -1.9989 -0.4330 -0.0479 0.8791
0 -8 3 0.2886 -0.0085 -8.0121 2.9787 -0.2007 -0.4098 0.9493
-7 0 -1 0.1855 -6.9878 0.0220 -0.9222 0.4109 0.9058 0.1818
-4 -8 -3 0.3072 -4.0202 -7.9972 -2.9766 -0.3686 0.2265 0.9125
-6 0 -9 0.2000 -6.0175 0.0224 -8.9330 -0.2518 0.9543 -0.0553
4 8 4 0.2426 4.0236 7.9968 3.9766 0.4427 -0.2483 -0.8866
1 0 13 0.1732 1.0423 -0.0088 12.9883 0.8949 -0.4104 0.3073
0 -8 -1 0.2609 -0.0222 -8.0104 -1.0211 -0.4974 -0.3223 0.8456
-5 -7 3 0.3219 -4.9950 -6.9954 3.0368 0.1986 0.2646 0.9887
0 0 -12 0.1643 -0.0411 0.0053 -11.9994 -0.8900 0.2622 -0.3110
-6 0 2 0.1984 -5.9798 0.0176 2.0665 0.5641 0.7139 0.2299
1 -7 1 0.2788 0.9848 -7.0130 0.9703 -0.3655 -0.4493 0.7589
-7 -6 -5 0.2863 -7.0156 -5.9844 -4.9379 -0.2032 0.7350 0.7318
-6 -6 -6 0.2817 -6.0213 -5.9870 -5.9490 -0.3467 0.6306 0.6762
6 6 6 0.2309 6.0213 5.9870 5.9490 0.3467 -0.6306 -0.6762
0 -7 7 0.2903 0.0075 -7.0126 6.9811 0.1488 -0.4541 0.9440
7 0 0 0.2544 6.9844 -0.0215 -0.0777 -0.4850 -0.8839 -0.2077
6 6 -2 0.2773 5.9939 5.9905 -2.0506 -0.2466 -0.4558 -0.8835
7 0 7 0.2655 7.0084 -0.0246 6.9219 0.0341 -1.0369 -0.0263

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
