# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1548564'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 N4'
_chemical_formula_weight         612.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6882(6)
_cell_length_b                   13.1119(9)
_cell_length_c                   13.3082(8)
_cell_angle_alpha                108.885(8)
_cell_angle_beta                 94.201(7)
_cell_angle_gamma                99.040(7)
_cell_volume                     1565.68(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    11671?
_cell_measurement_theta_min      3.105
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3626
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15348
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7136
_reflns_number_gt                5287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+0.2970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7136
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.60779(15) 0.28156(12) 0.97655(11) 0.0337(3) Uani 1 1 d . . . . .
N002 N 0.13755(15) 0.15732(12) 0.11395(11) 0.0361(3) Uani 1 1 d . . . . .
N003 N 1.19682(16) 0.14218(13) 0.68969(12) 0.0397(4) Uani 1 1 d . . . . .
N4 N 0.88629(17) 0.55184(15) 0.18658(14) 0.0466(4) Uani 1 1 d . . . . .
C005 C 0.22132(17) 0.23599(14) 0.19705(13) 0.0309(4) Uani 1 1 d . . . . .
C006 C 0.68058(18) 0.34827(13) 0.64005(12) 0.0295(4) Uani 1 1 d . . . . .
C007 C 0.68301(17) 0.17035(13) 0.32701(13) 0.0283(3) Uani 1 1 d . . . . .
H7 H 0.7004(18) 0.1972(14) 0.2669(14) 0.032(5) Uiso 1 1 d . . . . .
C008 C 0.72721(18) 0.41126(13) 0.46304(12) 0.0294(4) Uani 1 1 d . . . . .
C009 C 0.62550(17) 0.10694(13) 0.49896(13) 0.0289(3) Uani 1 1 d . . . . .
H9 H 0.611(2) 0.0891(15) 0.5641(15) 0.040(5) Uiso 1 1 d . . . . .
C00A C 0.79587(17) 0.16525(13) 0.39396(12) 0.0280(3) Uani 1 1 d . . . . .
C00B C 1.06490(18) 0.09442(14) 0.69047(13) 0.0325(4) Uani 1 1 d . . . . .
C00C C 0.83929(17) 0.38315(13) 0.51580(13) 0.0292(3) Uani 1 1 d . . . . .
C20 C 0.43462(17) 0.18136(13) 0.29030(13) 0.0304(4) Uani 1 1 d . . . . .
C00E C 0.81637(18) 0.36428(13) 0.61079(13) 0.0294(4) Uani 1 1 d . . . . .
C00F C 0.33830(17) 0.20427(14) 0.24506(13) 0.0323(4) Uani 1 1 d . . . . .
C00G C 0.54466(17) 0.15633(12) 0.35078(12) 0.0281(3) Uani 1 1 d . . . . .
C21 C 0.66496(18) 0.31123(14) 0.72989(13) 0.0312(4) Uani 1 1 d . . . . .
C00I C 0.75807(18) 0.52342(14) 0.21299(13) 0.0317(4) Uani 1 1 d . . . . .
C00J C 0.19800(19) 0.34233(15) 0.23799(14) 0.0351(4) Uani 1 1 d . . . . .
C00K C 0.65128(17) 0.22603(14) 0.88433(13) 0.0306(4) Uani 1 1 d . . . . .
C00L C 0.56296(17) 0.35192(13) 0.57322(12) 0.0295(4) Uani 1 1 d . . . . .
C00M C 0.76439(17) 0.12208(13) 0.47583(13) 0.0285(3) Uani 1 1 d . . . . .
C00N C 0.59201(18) 0.39517(13) 0.49241(13) 0.0291(3) Uani 1 1 d . . . . .
C00O C 0.51780(17) 0.13491(12) 0.44552(13) 0.0279(3) Uani 1 1 d . . . . .
C22 C 0.95973(18) 0.10156(14) 0.61212(14) 0.0348(4) Uani 1 1 d . . . . .
C23 C 0.75323(18) 0.47750(14) 0.29730(13) 0.0323(4) Uani 1 1 d . . . . .
C00R C 0.59466(18) 0.23100(15) 1.04926(14) 0.0337(4) Uani 1 1 d . . . . .
H10 H 0.5619(19) 0.2714(15) 1.1149(15) 0.037(5) Uiso 1 1 d . . . . .
C00S C 0.68327(19) 0.12223(15) 0.86311(14) 0.0354(4) Uani 1 1 d . . . . .
H0 H 0.714(2) 0.0868(16) 0.7978(15) 0.038(5) Uiso 1 1 d . . . . .
C00T C 0.74365(18) 0.44453(13) 0.37161(13) 0.0316(4) Uani 1 1 d . . . . .
C00U C -0.00747(19) 0.28868(16) 0.10949(14) 0.0354(4) Uani 1 1 d . . . . .
C00V C 0.65953(18) 0.27758(14) 0.80341(13) 0.0329(4) Uani 1 1 d . . . . .
C00W C 0.66890(19) 0.07257(15) 0.93981(14) 0.0372(4) Uani 1 1 d . . . . .
C00X C 0.63509(19) 0.53989(14) 0.16531(13) 0.0339(4) Uani 1 1 d . . . . .
C00Y C 0.87261(18) 0.10940(13) 0.54729(13) 0.0321(4) Uani 1 1 d . . . . .
C00Z C 0.62312(19) 0.12745(15) 1.03367(14) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.610(2) 0.0957(16) 1.0894(15) 0.040(5) Uiso 1 1 d . . . . .
C010 C 1.0284(2) 0.04113(15) 0.76220(14) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.933(2) 0.0074(16) 0.7579(16) 0.045(5) Uiso 1 1 d . . . . .
C011 C 0.39189(18) 0.16498(14) 0.50038(14) 0.0327(4) Uani 1 1 d . . . . .
H20 H 0.373(2) 0.1236(17) 0.5489(16) 0.046(5) Uiso 1 1 d . . . . .
C012 C 0.96604(18) 0.35169(14) 0.46345(14) 0.0333(4) Uani 1 1 d . . . . .
C013 C 0.94119(18) 0.22524(14) 0.39297(15) 0.0329(4) Uani 1 1 d . . . . .
H23 H 0.9507(19) 0.2206(15) 0.3179(15) 0.035(5) Uiso 1 1 d . . . . .
C014 C 0.41636(18) 0.29161(14) 0.57087(14) 0.0330(4) Uani 1 1 d . . . . .
H19 H 0.400(2) 0.2971(16) 0.6475(16) 0.045(5) Uiso 1 1 d . . . . .
C015 C 0.08030(19) 0.36901(16) 0.19383(15) 0.0378(4) Uani 1 1 d . . . . .
C016 C 0.02579(19) 0.18611(16) 0.07250(15) 0.0389(4) Uani 1 1 d . . . . .
C017 C 0.6436(2) 0.58829(16) 0.08709(15) 0.0404(4) Uani 1 1 d . . . . .
C018 C 1.1339(2) 0.03909(16) 0.83735(15) 0.0395(4) Uani 1 1 d . . . . .
H33 H 1.107(2) 0.0001(18) 0.8864(17) 0.053(6) Uiso 1 1 d . . . . .
C019 C 1.2691(2) 0.08856(15) 0.83843(15) 0.0404(4) Uani 1 1 d . . . . .
C01A C 1.2960(2) 0.13762(17) 0.76269(16) 0.0424(4) Uani 1 1 d . . . . .
C01B C 0.7741(2) 0.61768(19) 0.05929(17) 0.0509(5) Uani 1 1 d . . . . .
H31 H 0.775(2) 0.6508(19) 0.0000(19) 0.067(7) Uiso 1 1 d . . . . .
C01C C 0.8920(3) 0.5977(2) 0.10999(19) 0.0566(6) Uani 1 1 d . . . . .
H1 H 0.5145(18) 0.4046(14) 0.4488(14) 0.029(4) Uiso 1 1 d . . . . .
H17 H 0.2608(19) 0.3957(16) 0.2986(15) 0.037(5) Uiso 1 1 d . . . . .
H13 H 0.345(2) 0.3227(15) 0.5350(15) 0.040(5) Uiso 1 1 d . . . . .
H14 H 0.8931(19) 0.3495(14) 0.6510(14) 0.029(4) Uiso 1 1 d . . . . .
H15 H 0.308(2) 0.1491(15) 0.4441(15) 0.036(5) Uiso 1 1 d . . . . .
H16 H 0.555(2) 0.5999(18) 0.0518(17) 0.056(6) Uiso 1 1 d . . . . .
H18 H 0.060(2) 0.4458(17) 0.2210(15) 0.045(5) Uiso 1 1 d . . . . .
H22 H 1.016(2) 0.1937(16) 0.4236(15) 0.044(5) Uiso 1 1 d . . . . .
H24 H 1.048(2) 0.3668(15) 0.5210(15) 0.041(5) Uiso 1 1 d . . . . .
H28 H 0.5465(19) 0.5160(14) 0.1880(14) 0.031(5) Uiso 1 1 d . . . . .
H29 H -0.084(2) 0.3017(16) 0.0798(16) 0.044(5) Uiso 1 1 d . . . . .
H30 H -0.037(2) 0.1260(18) 0.0088(17) 0.053(6) Uiso 1 1 d . . . . .
H25 H 1.399(2) 0.1728(17) 0.7601(17) 0.053(6) Uiso 1 1 d . . . . .
H21 H 0.689(2) -0.0004(17) 0.9258(15) 0.045(5) Uiso 1 1 d . . . . .
H27 H 0.988(2) 0.6200(15) 0.0961(15) 0.041(5) Uiso 1 1 d . . . . .
H26 H 1.346(2) 0.0897(18) 0.8904(18) 0.059(6) Uiso 1 1 d . . . . .
H32 H 0.992(2) 0.3937(17) 0.4164(17) 0.051(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00R 1.341(2) . ?
N001 C00K 1.344(2) . ?
N002 C016 1.340(2) . ?
N002 C005 1.346(2) . ?
N003 C00B 1.334(2) . ?
N003 C01A 1.338(2) . ?
N4 C01C 1.341(2) . ?
N4 C00I 1.345(2) . ?
C005 C00J 1.385(2) . ?
C005 C00F 1.442(2) . ?
C006 C00E 1.403(2) . ?
C006 C00L 1.410(2) . ?
C006 C21 1.438(2) . ?
C007 C00A 1.383(2) . ?
C007 C00G 1.397(2) . ?
C007 H7 0.988(17) . ?
C008 C00N 1.398(2) . ?
C008 C00C 1.411(2) . ?
C008 C00T 1.431(2) . ?
C009 C00O 1.382(2) . ?
C009 C00M 1.400(2) . ?
C009 H9 0.982(19) . ?
C00A C00M 1.412(2) . ?
C00A C013 1.504(2) . ?
C00B C010 1.389(2) . ?
C00B C22 1.439(2) . ?
C00C C00E 1.391(2) . ?
C00C C012 1.504(2) . ?
C20 C00F 1.203(2) . ?
C20 C00G 1.431(2) . ?
C00E H14 0.965(18) . ?
C00G C00O 1.411(2) . ?
C21 C00V 1.198(2) . ?
C00I C00X 1.388(2) . ?
C00I C23 1.435(2) . ?
C00J C015 1.389(2) . ?
C00J H17 0.969(19) . ?
C00K C00S 1.387(2) . ?
C00K C00V 1.446(2) . ?
C00L C00N 1.395(2) . ?
C00L C014 1.506(2) . ?
C00M C00Y 1.429(2) . ?
C00N H1 0.963(18) . ?
C00O C011 1.507(2) . ?
C22 C00Y 1.202(2) . ?
C23 C00T 1.205(2) . ?
C00R C00Z 1.381(2) . ?
C00R H10 0.969(19) . ?
C00S C00W 1.381(2) . ?
C00S H0 0.941(19) . ?
C00U C016 1.373(3) . ?
C00U C015 1.380(3) . ?
C00U H29 0.88(2) . ?
C00W C00Z 1.369(3) . ?
C00W H21 0.97(2) . ?
C00X C017 1.385(2) . ?
C00X H28 0.969(18) . ?
C00Z H11 0.968(19) . ?
C010 C018 1.386(3) . ?
C010 H12 0.95(2) . ?
C011 C014 1.590(2) . ?
C011 H20 0.98(2) . ?
C011 H15 1.012(19) . ?
C012 C013 1.588(2) . ?
C012 H24 1.01(2) . ?
C012 H32 0.98(2) . ?
C013 H23 0.992(19) . ?
C013 H22 1.01(2) . ?
C014 H19 1.02(2) . ?
C014 H13 1.019(19) . ?
C015 H18 1.01(2) . ?
C016 H30 1.03(2) . ?
C017 C01B 1.375(3) . ?
C017 H16 1.00(2) . ?
C018 C019 1.364(3) . ?
C018 H33 0.98(2) . ?
C019 C01A 1.380(3) . ?
C019 H26 0.98(2) . ?
C01A H25 1.04(2) . ?
C01B C01C 1.387(3) . ?
C01B H31 1.02(2) . ?
C01C H27 0.98(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
C00R N001 C00K 116.54(15) . . ?
C016 N002 C005 116.41(15) . . ?
C00B N003 C01A 117.01(15) . . ?
C01C N4 C00I 116.90(17) . . ?
N002 C005 C00J 123.22(16) . . ?
N002 C005 C00F 116.70(15) . . ?
C00J C005 C00F 120.07(15) . . ?
C00E C006 C00L 120.22(14) . . ?
C00E C006 C21 117.24(15) . . ?
C00L C006 C21 121.80(15) . . ?
C00A C007 C00G 122.27(14) . . ?
C00A C007 H7 119.7(10) . . ?
C00G C007 H7 117.2(10) . . ?
C00N C008 C00C 119.77(14) . . ?
C00N C008 C00T 118.06(15) . . ?
C00C C008 C00T 121.79(15) . . ?
C00O C009 C00M 122.10(15) . . ?
C00O C009 H9 120.4(11) . . ?
C00M C009 H9 116.4(11) . . ?
C007 C00A C00M 117.06(14) . . ?
C007 C00A C013 119.89(15) . . ?
C00M C00A C013 121.78(15) . . ?
N003 C00B C010 123.01(16) . . ?
N003 C00B C22 116.04(15) . . ?
C010 C00B C22 120.95(16) . . ?
C00E C00C C008 116.81(15) . . ?
C00E C00C C012 119.49(15) . . ?
C008 C00C C012 122.53(14) . . ?
C00F C20 C00G 176.00(16) . . ?
C00C C00E C006 121.62(16) . . ?
C00C C00E H14 118.6(10) . . ?
C006 C00E H14 118.9(10) . . ?
C20 C00F C005 176.53(17) . . ?
C007 C00G C00O 119.35(14) . . ?
C007 C00G C20 120.55(14) . . ?
C00O C00G C20 119.28(14) . . ?
C00V C21 C006 175.82(18) . . ?
N4 C00I C00X 123.14(15) . . ?
N4 C00I C23 116.59(15) . . ?
C00X C00I C23 120.24(15) . . ?
C005 C00J C015 118.82(17) . . ?
C005 C00J H17 120.0(11) . . ?
C015 C00J H17 121.1(11) . . ?
N001 C00K C00S 123.27(15) . . ?
N001 C00K C00V 117.01(15) . . ?
C00S C00K C00V 119.69(15) . . ?
C00N C00L C006 116.28(15) . . ?
C00N C00L C014 119.47(15) . . ?
C006 C00L C014 122.96(15) . . ?
C009 C00M C00A 119.36(15) . . ?
C009 C00M C00Y 118.00(15) . . ?
C00A C00M C00Y 121.89(14) . . ?
C00L C00N C008 122.19(15) . . ?
C00L C00N H1 118.8(10) . . ?
C008 C00N H1 118.5(10) . . ?
C009 C00O C00G 117.19(14) . . ?
C009 C00O C011 119.62(15) . . ?
C00G C00O C011 121.83(15) . . ?
C00Y C22 C00B 178.90(18) . . ?
C00T C23 C00I 175.29(18) . . ?
N001 C00R C00Z 123.61(16) . . ?
N001 C00R H10 115.7(11) . . ?
C00Z C00R H10 120.7(11) . . ?
C00W C00S C00K 118.72(16) . . ?
C00W C00S H0 120.9(11) . . ?
C00K C00S H0 120.4(11) . . ?
C23 C00T C008 176.09(18) . . ?
C016 C00U C015 118.63(17) . . ?
C016 C00U H29 119.8(13) . . ?
C015 C00U H29 121.6(13) . . ?
C21 C00V C00K 174.25(18) . . ?
C00Z C00W C00S 118.77(17) . . ?
C00Z C00W H21 121.3(11) . . ?
C00S C00W H21 119.9(11) . . ?
C017 C00X C00I 118.96(17) . . ?
C017 C00X H28 122.9(10) . . ?
C00I C00X H28 118.1(10) . . ?
C22 C00Y C00M 176.30(17) . . ?
C00W C00Z C00R 119.09(16) . . ?
C00W C00Z H11 121.8(11) . . ?
C00R C00Z H11 119.1(11) . . ?
C018 C010 C00B 118.28(17) . . ?
C018 C010 H12 122.5(12) . . ?
C00B C010 H12 119.2(12) . . ?
C00O C011 C014 112.39(13) . . ?
C00O C011 H20 109.7(12) . . ?
C014 C011 H20 106.9(12) . . ?
C00O C011 H15 109.1(10) . . ?
C014 C011 H15 107.6(10) . . ?
H20 C011 H15 111.2(15) . . ?
C00C C012 C013 112.63(13) . . ?
C00C C012 H24 108.8(10) . . ?
C013 C012 H24 107.6(11) . . ?
C00C C012 H32 111.6(12) . . ?
C013 C012 H32 107.3(12) . . ?
H24 C012 H32 108.8(16) . . ?
C00A C013 C012 112.29(13) . . ?
C00A C013 H23 107.7(11) . . ?
C012 C013 H23 107.4(11) . . ?
C00A C013 H22 111.0(11) . . ?
C012 C013 H22 106.4(11) . . ?
H23 C013 H22 112.1(15) . . ?
C00L C014 C011 112.70(13) . . ?
C00L C014 H19 108.9(11) . . ?
C011 C014 H19 107.9(11) . . ?
C00L C014 H13 109.4(10) . . ?
C011 C014 H13 105.0(11) . . ?
H19 C014 H13 112.9(15) . . ?
C00U C015 C00J 118.52(17) . . ?
C00U C015 H18 120.3(11) . . ?
C00J C015 H18 121.1(11) . . ?
N002 C016 C00U 124.38(17) . . ?
N002 C016 H30 116.1(12) . . ?
C00U C016 H30 119.5(12) . . ?
C01B C017 C00X 118.48(18) . . ?
C01B C017 H16 122.1(12) . . ?
C00X C017 H16 119.4(12) . . ?
C019 C018 C010 119.47(17) . . ?
C019 C018 H33 123.0(13) . . ?
C010 C018 H33 117.5(13) . . ?
C018 C019 C01A 118.23(18) . . ?
C018 C019 H26 122.1(13) . . ?
C01A C019 H26 119.7(13) . . ?
N003 C01A C019 123.98(18) . . ?
N003 C01A H25 116.6(12) . . ?
C019 C01A H25 119.4(12) . . ?
C017 C01B C01C 119.14(18) . . ?
C017 C01B H31 116.0(14) . . ?
C01C C01B H31 124.9(14) . . ?
N4 C01C C01B 123.4(2) . . ?
N4 C01C H27 113.8(11) . . ?
C01B C01C H27 122.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C016 N002 C005 C00J -1.3(2) . . . . ?
C016 N002 C005 C00F 177.37(15) . . . . ?
C00G C007 C00A C00M 13.3(2) . . . . ?
C00G C007 C00A C013 -154.05(15) . . . . ?
C01A N003 C00B C010 -0.4(3) . . . . ?
C01A N003 C00B C22 179.24(16) . . . . ?
C00N C008 C00C C00E -14.3(2) . . . . ?
C00T C008 C00C C00E 172.84(14) . . . . ?
C00N C008 C00C C012 153.24(15) . . . . ?
C00T C008 C00C C012 -19.6(2) . . . . ?
C008 C00C C00E C006 14.6(2) . . . . ?
C012 C00C C00E C006 -153.38(15) . . . . ?
C00L C006 C00E C00C -0.5(2) . . . . ?
C21 C006 C00E C00C 169.79(15) . . . . ?
C00A C007 C00G C00O -0.8(2) . . . . ?
C00A C007 C00G C20 168.76(15) . . . . ?
C01C N4 C00I C00X -0.3(3) . . . . ?
C01C N4 C00I C23 -178.16(18) . . . . ?
N002 C005 C00J C015 2.0(3) . . . . ?
C00F C005 C00J C015 -176.61(16) . . . . ?
C00R N001 C00K C00S -0.7(2) . . . . ?
C00R N001 C00K C00V 177.21(15) . . . . ?
C00E C006 C00L C00N -13.6(2) . . . . ?
C21 C006 C00L C00N 176.54(14) . . . . ?
C00E C006 C00L C014 153.32(15) . . . . ?
C21 C006 C00L C014 -16.5(2) . . . . ?
C00O C009 C00M C00A -1.3(2) . . . . ?
C00O C009 C00M C00Y 169.05(15) . . . . ?
C007 C00A C00M C009 -12.3(2) . . . . ?
C013 C00A C00M C009 154.86(15) . . . . ?
C007 C00A C00M C00Y 177.80(14) . . . . ?
C013 C00A C00M C00Y -15.1(2) . . . . ?
C006 C00L C00N C008 13.9(2) . . . . ?
C014 C00L C00N C008 -153.55(15) . . . . ?
C00C C008 C00N C00L 0.1(2) . . . . ?
C00T C008 C00N C00L 173.21(15) . . . . ?
C00M C009 C00O C00G 13.8(2) . . . . ?
C00M C009 C00O C011 -153.08(15) . . . . ?
C007 C00G C00O C009 -12.8(2) . . . . ?
C20 C00G C00O C009 177.55(14) . . . . ?
C007 C00G C00O C011 153.83(15) . . . . ?
C20 C00G C00O C011 -15.8(2) . . . . ?
C00K N001 C00R C00Z 0.0(2) . . . . ?
N001 C00K C00S C00W 0.5(3) . . . . ?
C00V C00K C00S C00W -177.27(16) . . . . ?
C00K C00S C00W C00Z 0.3(3) . . . . ?
N4 C00I C00X C017 -0.3(3) . . . . ?
C23 C00I C00X C017 177.50(16) . . . . ?
C00S C00W C00Z C00R -0.9(3) . . . . ?
N001 C00R C00Z C00W 0.8(3) . . . . ?
N003 C00B C010 C018 1.0(3) . . . . ?
C22 C00B C010 C018 -178.59(16) . . . . ?
C009 C00O C011 C014 86.56(19) . . . . ?
C00G C00O C011 C014 -79.7(2) . . . . ?
C00E C00C C012 C013 82.24(19) . . . . ?
C008 C00C C012 C013 -85.0(2) . . . . ?
C007 C00A C013 C012 81.58(19) . . . . ?
C00M C00A C013 C012 -85.19(19) . . . . ?
C00C C012 C013 C00A 0.3(2) . . . . ?
C00N C00L C014 C011 86.42(19) . . . . ?
C006 C00L C014 C011 -80.1(2) . . . . ?
C00O C011 C014 C00L -3.8(2) . . . . ?
C016 C00U C015 C00J -0.4(3) . . . . ?
C005 C00J C015 C00U -1.1(3) . . . . ?
C005 N002 C016 C00U -0.3(3) . . . . ?
C015 C00U C016 N002 1.1(3) . . . . ?
C00I C00X C017 C01B 0.3(3) . . . . ?
C00B C010 C018 C019 -0.2(3) . . . . ?
C010 C018 C019 C01A -1.1(3) . . . . ?
C00B N003 C01A C019 -1.1(3) . . . . ?
C018 C019 C01A N003 1.8(3) . . . . ?
C00X C017 C01B C01C 0.2(3) . . . . ?
C00I N4 C01C C01B 0.9(3) . . . . ?
C017 C01B C01C N4 -0.8(4) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_rac-ag2
_database_code_depnum_ccdc_archive 'CCDC 1548569'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H28 Ag2 F6 N4 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C47 H30 Ag2 Cl2 F6 N4 O6 S2'
_chemical_formula_weight         1211.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8841(7)
_cell_length_b                   14.9687(7)
_cell_length_c                   21.4518(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.663(7)
_cell_angle_gamma                90
_cell_volume                     4663.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17442
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42967
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10611
_reflns_number_gt                6193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+20.5769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10611
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.94113(4) 0.59398(4) 0.91094(3) 0.02759(16) Uani 1 1 d . . . . .
Ag2 Ag 0.25677(4) 0.74455(4) 0.57675(3) 0.02910(16) Uani 1 1 d . . . . .
S3 S 0.79848(13) 0.48488(13) 0.99447(9) 0.0274(5) Uani 1 1 d . . . . .
F4 F 0.7316(3) 0.3227(3) 0.9668(2) 0.0387(12) Uani 1 1 d . . . . .
F5 F 0.6437(3) 0.4276(3) 0.9203(2) 0.0412(12) Uani 1 1 d . . . . .
F6 F 0.7655(3) 0.3921(3) 0.8875(2) 0.0428(12) Uani 1 1 d . . . . .
C45 C 0.7322(5) 0.4025(6) 0.9404(4) 0.0324(19) Uani 1 1 d . . . . .
N3 N 0.2232(4) 0.6058(4) 0.5882(3) 0.0234(14) Uani 1 1 d . . . . .
O4 O 0.7923(4) 0.5640(3) 0.9558(3) 0.0351(14) Uani 1 1 d . . . . .
C17 C 0.3537(5) 0.5886(5) 0.6732(3) 0.0240(17) Uani 1 1 d . . . . .
N1 N 0.9716(4) 0.7301(4) 0.9438(3) 0.0256(15) Uani 1 1 d . . . . .
C18 C 0.1251(5) 0.4797(5) 0.5522(4) 0.0292(19) Uani 1 1 d . . . . .
H1 H 0.0704 0.4573 0.5252 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7905(5) 0.5790(5) 0.7449(4) 0.0272(18) Uani 1 1 d . . . . .
N4 N 0.2827(4) 0.8866(4) 0.5716(3) 0.0251(15) Uani 1 1 d . . . . .
O5 O 0.8892(3) 0.4462(4) 1.0094(3) 0.0373(14) Uani 1 1 d . . . . .
C19 C 0.1480(5) 0.5693(5) 0.5515(3) 0.0272(18) Uani 1 1 d . . . . .
H2 H 0.1075 0.6074 0.5229 0.033 Uiso 1 1 calc R U . . .
N2 N 0.9470(4) 0.4666(4) 0.8634(3) 0.0256(15) Uani 1 1 d . . . . .
C20 C 0.2988(6) 1.0720(6) 0.5856(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.3042 1.1350 0.5904 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5828(5) 0.7754(5) 0.8102(3) 0.0240(17) Uani 1 1 d . . . . .
C2 C 0.5776(5) 0.5019(5) 0.7512(3) 0.0255(17) Uani 1 1 d . . . . .
H4 H 0.5183 0.4692 0.7435 0.031 Uiso 1 1 calc R U . . .
H5 H 0.6246 0.4646 0.7793 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6378(5) 0.6105(5) 0.6779(3) 0.0252(18) Uani 1 1 d . . . . .
C4 C 0.6068(5) 0.5170(5) 0.6848(3) 0.0283(18) Uani 1 1 d . . . . .
H6 H 0.6573 0.4754 0.6817 0.034 Uiso 1 1 calc R U . . .
H7 H 0.5538 0.5034 0.6493 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6627(5) 0.8799(5) 0.7453(4) 0.0271(18) Uani 1 1 d . . . . .
H8 H 0.6360 0.9284 0.7156 0.033 Uiso 1 1 calc R U . . .
H9 H 0.7269 0.8967 0.7653 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4153(5) 0.6149(5) 0.7149(4) 0.0293(19) Uani 1 1 d . . . . .
C6 C 0.5676(5) 0.5891(5) 0.7842(3) 0.0282(18) Uani 1 1 d . . . . .
C22 C 0.1836(5) 0.4245(5) 0.5929(4) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.1712 0.3623 0.5937 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7346(5) 0.7340(5) 0.7268(3) 0.0266(18) Uani 1 1 d . . . . .
H11 H 0.7928 0.7551 0.7494 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5010(5) 0.7382(5) 0.7764(3) 0.0258(17) Uani 1 1 d . . . . .
H12 H 0.4492 0.7757 0.7620 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7395(5) 0.7472(5) 0.8756(3) 0.0256(17) Uani 1 1 d . . . . .
C9 C 0.6524(5) 0.7145(5) 0.8412(3) 0.0234(17) Uani 1 1 d . . . . .
C10 C 0.7238(5) 0.6444(5) 0.7138(4) 0.0252(17) Uani 1 1 d . . . . .
C33 C 0.8152(5) 0.7694(5) 0.9004(3) 0.0213(16) Uani 1 1 d . . . . .
C11 C 0.5763(5) 0.6746(5) 0.6471(3) 0.0257(18) Uani 1 1 d . . . . .
H13 H 0.5255 0.6561 0.6146 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6634(5) 0.7947(5) 0.7080(4) 0.0272(18) Uani 1 1 d . . . . .
C23 C 0.2792(5) 0.5505(5) 0.6302(4) 0.0272(18) Uani 1 1 d . . . . .
O6 O 0.7510(4) 0.4892(4) 1.0463(3) 0.0393(15) Uani 1 1 d . . . . .
C24 C 0.3732(6) 1.0170(5) 0.6084(4) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.4306 1.0419 0.6295 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8423(5) 0.5239(5) 0.7712(4) 0.0286(19) Uani 1 1 d . . . . .
C25 C 0.4414(6) 0.8690(6) 0.6212(4) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.6055(5) 0.8711(5) 0.7992(4) 0.0295(19) Uani 1 1 d . . . . .
H15 H 0.6415 0.8969 0.8395 0.035 Uiso 1 1 calc R U . . .
H16 H 0.5477 0.9057 0.7865 0.035 Uiso 1 1 calc R U . . .
C35 C 0.9967(5) 0.3982(5) 0.8941(4) 0.0330(19) Uani 1 1 d . . . . .
H17 H 1.0308 0.4078 0.9365 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9083(5) 0.7955(5) 0.9279(3) 0.0229(17) Uani 1 1 d . . . . .
C14 C 0.5867(5) 0.7654(5) 0.6622(4) 0.0284(18) Uani 1 1 d . . . . .
C15 C 0.6415(5) 0.6237(5) 0.8292(3) 0.0259(18) Uani 1 1 d . . . . .
H18 H 0.6860 0.5836 0.8524 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5089(6) 0.8238(5) 0.6389(4) 0.0296(19) Uani 1 1 d . . . . .
C27 C 0.2116(6) 0.9420(6) 0.5502(4) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.1543 0.9163 0.5300 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4934(5) 0.6471(5) 0.7633(3) 0.0235(17) Uani 1 1 d . . . . .
C28 C 0.2163(5) 1.0333(5) 0.5558(4) 0.0271(18) Uani 1 1 d . . . . .
H20 H 0.1638 1.0692 0.5394 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3638(6) 0.9257(5) 0.6004(3) 0.0288(19) Uani 1 1 d . . . . .
C37 C 1.0240(5) 0.9085(6) 0.9611(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 1.0419 0.9695 0.9657 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2611(5) 0.4601(5) 0.6331(4) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.3014 0.4228 0.6625 0.040 Uiso 1 1 calc R U . . .
C38 C 1.0887(5) 0.8407(5) 0.9781(4) 0.0303(19) Uani 1 1 d . . . . .
H23 H 1.1515 0.8542 0.9956 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9329(6) 0.8849(5) 0.9371(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.8872 0.9301 0.9269 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0594(5) 0.7534(5) 0.9690(4) 0.0299(18) Uani 1 1 d . . . . .
H25 H 1.1035 0.7072 0.9811 0.036 Uiso 1 1 calc R U . . .
C41 C 1.0006(6) 0.3151(6) 0.8674(4) 0.041(2) Uani 1 1 d . . . . .
H26 H 1.0360 0.2685 0.8910 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8988(5) 0.4513(5) 0.8036(4) 0.0301(19) Uani 1 1 d . . . . .
C43 C 0.9003(6) 0.3700(6) 0.7736(4) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.8659 0.3616 0.7311 0.045 Uiso 1 1 calc R U . . .
C44 C 0.9521(6) 0.3010(6) 0.8057(4) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.9542 0.2447 0.7856 0.052 Uiso 1 1 calc R U . . .
S4 S 0.47788(17) 0.28110(16) 0.54425(12) 0.0456(6) Uani 1 1 d . . . . .
F1 F 0.6020(4) 0.2961(3) 0.6515(3) 0.0608(16) Uani 1 1 d . . . . .
F2 F 0.4639(4) 0.3355(4) 0.6579(3) 0.0780(19) Uani 1 1 d . . . . .
F3 F 0.4998(5) 0.1960(4) 0.6529(3) 0.078(2) Uani 1 1 d . . . . .
O1 O 0.5007(4) 0.3723(4) 0.5296(3) 0.064(2) Uani 1 1 d . . . . .
O2 O 0.3800(4) 0.2614(4) 0.5315(3) 0.0562(18) Uani 1 1 d . . . . .
C46 C 0.5077(10) 0.2783(6) 0.6283(5) 0.073(4) Uani 1 1 d . . . . .
O3 O 0.5323(5) 0.2125(5) 0.5253(3) 0.080(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3713(2) 0.42843(17) 0.82479(14) 0.0665(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2025(2) 0.3311(3) 0.77988(15) 0.1082(13) Uani 1 1 d . . . . .
C47 C 0.2840(7) 0.3643(7) 0.8463(5) 0.062(3) Uani 1 1 d . . . . .
H29 H 0.3116 0.3109 0.8702 0.074 Uiso 1 1 calc R U . . .
H30 H 0.2537 0.3999 0.8748 0.074 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 N1 2.172(6) . ?
Ag1 N2 2.174(6) . ?
Ag2 N3 2.162(6) . ?
Ag2 N4 2.169(6) . ?
S3 O4 1.438(5) . ?
S3 O5 1.439(5) . ?
S3 O6 1.444(6) . ?
S3 C45 1.828(8) . ?
F4 C45 1.322(9) . ?
F5 C45 1.346(8) . ?
F6 C45 1.343(9) . ?
N3 C19 1.337(9) . ?
N3 C23 1.364(9) . ?
C17 C21 1.198(10) . ?
C17 C23 1.401(10) . ?
N1 C40 1.346(9) . ?
N1 C36 1.349(9) . ?
C18 C22 1.368(10) . ?
C18 C19 1.385(10) . ?
C31 C34 1.184(10) . ?
C31 C10 1.450(11) . ?
N4 C27 1.344(9) . ?
N4 C29 1.361(9) . ?
N2 C42 1.345(9) . ?
N2 C35 1.348(9) . ?
C20 C24 1.379(11) . ?
C20 C28 1.382(11) . ?
C1 C8 1.390(10) . ?
C1 C9 1.430(10) . ?
C1 C13 1.502(10) . ?
C2 C6 1.509(10) . ?
C2 C4 1.594(10) . ?
C3 C11 1.390(10) . ?
C3 C10 1.434(10) . ?
C3 C4 1.490(10) . ?
C5 C12 1.508(10) . ?
C5 C13 1.583(10) . ?
C21 C16 1.461(11) . ?
C6 C15 1.394(10) . ?
C6 C16 1.399(10) . ?
C22 C30 1.387(10) . ?
C7 C10 1.371(10) . ?
C7 C12 1.387(10) . ?
C8 C16 1.391(10) . ?
C32 C33 1.184(10) . ?
C32 C9 1.430(10) . ?
C9 C15 1.386(10) . ?
C33 C36 1.435(10) . ?
C11 C14 1.397(10) . ?
C12 C14 1.404(10) . ?
C23 C30 1.383(10) . ?
C24 C29 1.380(11) . ?
C34 C42 1.455(11) . ?
C25 C26 1.201(11) . ?
C25 C29 1.425(11) . ?
C35 C41 1.376(11) . ?
C36 C39 1.391(10) . ?
C14 C26 1.450(11) . ?
C27 C28 1.371(10) . ?
C37 C39 1.386(11) . ?
C37 C38 1.392(11) . ?
C38 C40 1.377(10) . ?
C41 C44 1.379(12) . ?
C42 C43 1.379(11) . ?
C43 C44 1.380(11) . ?
S4 O3 1.422(7) . ?
S4 O2 1.452(6) . ?
S4 O1 1.457(6) . ?
S4 C46 1.761(12) . ?
F1 C46 1.408(14) . ?
F2 C46 1.320(11) . ?
F3 C46 1.355(10) . ?
Cl1 C47 1.756(10) . ?
Cl2 C47 1.730(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 161.6(2) . . ?
N3 Ag2 N4 174.7(2) . . ?
O4 S3 O5 113.4(3) . . ?
O4 S3 O6 115.3(3) . . ?
O5 S3 O6 116.2(3) . . ?
O4 S3 C45 103.5(3) . . ?
O5 S3 C45 102.7(4) . . ?
O6 S3 C45 103.4(3) . . ?
F4 C45 F6 107.2(7) . . ?
F4 C45 F5 107.0(6) . . ?
F6 C45 F5 106.2(6) . . ?
F4 C45 S3 113.0(5) . . ?
F6 C45 S3 111.5(5) . . ?
F5 C45 S3 111.7(6) . . ?
C19 N3 C23 116.9(6) . . ?
C19 N3 Ag2 120.6(5) . . ?
C23 N3 Ag2 122.4(5) . . ?
C21 C17 C23 172.8(8) . . ?
C40 N1 C36 118.5(6) . . ?
C40 N1 Ag1 119.3(5) . . ?
C36 N1 Ag1 120.9(5) . . ?
C22 C18 C19 117.9(7) . . ?
C34 C31 C10 177.3(8) . . ?
C27 N4 C29 116.3(7) . . ?
C27 N4 Ag2 119.1(5) . . ?
C29 N4 Ag2 123.3(5) . . ?
N3 C19 C18 124.4(7) . . ?
C42 N2 C35 117.3(7) . . ?
C42 N2 Ag1 121.9(5) . . ?
C35 N2 Ag1 120.7(5) . . ?
C24 C20 C28 118.5(8) . . ?
C8 C1 C9 116.7(7) . . ?
C8 C1 C13 120.1(7) . . ?
C9 C1 C13 121.1(7) . . ?
C6 C2 C4 111.7(6) . . ?
C11 C3 C10 115.3(7) . . ?
C11 C3 C4 120.7(7) . . ?
C10 C3 C4 122.6(7) . . ?
C3 C4 C2 111.9(6) . . ?
C12 C5 C13 112.6(6) . . ?
C17 C21 C16 177.0(8) . . ?
C15 C6 C16 116.0(7) . . ?
C15 C6 C2 120.2(7) . . ?
C16 C6 C2 122.6(7) . . ?
C18 C22 C30 119.4(7) . . ?
C10 C7 C12 122.2(7) . . ?
C1 C8 C16 121.5(7) . . ?
C33 C32 C9 173.8(8) . . ?
C15 C9 C32 119.2(7) . . ?
C15 C9 C1 119.7(7) . . ?
C32 C9 C1 120.3(7) . . ?
C7 C10 C3 120.5(7) . . ?
C7 C10 C31 121.9(7) . . ?
C3 C10 C31 116.7(7) . . ?
C32 C33 C36 177.5(8) . . ?
C3 C11 C14 122.2(7) . . ?
C7 C12 C14 116.8(7) . . ?
C7 C12 C5 119.6(7) . . ?
C14 C12 C5 122.5(7) . . ?
N3 C23 C30 121.9(7) . . ?
N3 C23 C17 117.9(7) . . ?
C30 C23 C17 120.1(7) . . ?
C20 C24 C29 119.6(8) . . ?
C31 C34 C42 174.9(8) . . ?
C26 C25 C29 177.5(9) . . ?
C1 C13 C5 111.7(6) . . ?
N2 C35 C41 123.5(8) . . ?
N1 C36 C39 120.9(7) . . ?
N1 C36 C33 117.7(6) . . ?
C39 C36 C33 121.4(7) . . ?
C11 C14 C12 119.8(7) . . ?
C11 C14 C26 117.9(7) . . ?
C12 C14 C26 121.2(7) . . ?
C9 C15 C6 122.4(7) . . ?
C25 C26 C14 176.1(8) . . ?
N4 C27 C28 124.3(8) . . ?
C8 C16 C6 121.3(7) . . ?
C8 C16 C21 119.0(7) . . ?
C6 C16 C21 118.2(7) . . ?
C27 C28 C20 118.8(8) . . ?
N4 C29 C24 122.5(7) . . ?
N4 C29 C25 117.6(7) . . ?
C24 C29 C25 119.9(8) . . ?
C39 C37 C38 118.4(8) . . ?
C23 C30 C22 119.4(7) . . ?
C40 C38 C37 118.4(7) . . ?
C37 C39 C36 120.2(8) . . ?
N1 C40 C38 123.5(7) . . ?
C35 C41 C44 118.5(8) . . ?
N2 C42 C43 122.4(7) . . ?
N2 C42 C34 117.4(7) . . ?
C43 C42 C34 120.2(7) . . ?
C42 C43 C44 119.5(8) . . ?
C41 C44 C43 118.8(8) . . ?
O3 S4 O2 114.3(5) . . ?
O3 S4 O1 116.1(5) . . ?
O2 S4 O1 114.9(4) . . ?
O3 S4 C46 104.1(5) . . ?
O2 S4 C46 101.8(5) . . ?
O1 S4 C46 103.0(4) . . ?
F2 C46 F3 108.0(8) . . ?
F2 C46 F1 105.5(8) . . ?
F3 C46 F1 101.5(10) . . ?
F2 C46 S4 115.9(9) . . ?
F3 C46 S4 113.3(7) . . ?
F1 C46 S4 111.4(7) . . ?
Cl2 C47 Cl1 111.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S3 C45 F4 178.1(5) . . . . ?
O5 S3 C45 F4 59.9(6) . . . . ?
O6 S3 C45 F4 -61.3(6) . . . . ?
O4 S3 C45 F6 57.4(6) . . . . ?
O5 S3 C45 F6 -60.8(6) . . . . ?
O6 S3 C45 F6 177.9(5) . . . . ?
O4 S3 C45 F5 -61.2(6) . . . . ?
O5 S3 C45 F5 -179.4(5) . . . . ?
O6 S3 C45 F5 59.3(6) . . . . ?
C23 N3 C19 C18 -1.7(11) . . . . ?
Ag2 N3 C19 C18 174.8(6) . . . . ?
C22 C18 C19 N3 -0.5(12) . . . . ?
C11 C3 C4 C2 -93.9(8) . . . . ?
C10 C3 C4 C2 71.9(9) . . . . ?
C6 C2 C4 C3 12.9(9) . . . . ?
C4 C2 C6 C15 -93.6(8) . . . . ?
C4 C2 C6 C16 73.4(9) . . . . ?
C19 C18 C22 C30 2.2(12) . . . . ?
C9 C1 C8 C16 -11.7(11) . . . . ?
C13 C1 C8 C16 152.0(7) . . . . ?
C8 C1 C9 C15 9.1(10) . . . . ?
C13 C1 C9 C15 -154.4(7) . . . . ?
C8 C1 C9 C32 178.4(7) . . . . ?
C13 C1 C9 C32 15.0(11) . . . . ?
C12 C7 C10 C3 2.0(11) . . . . ?
C12 C7 C10 C31 -166.2(7) . . . . ?
C11 C3 C10 C7 13.0(10) . . . . ?
C4 C3 C10 C7 -153.5(7) . . . . ?
C11 C3 C10 C31 -178.1(6) . . . . ?
C4 C3 C10 C31 15.4(10) . . . . ?
C10 C3 C11 C14 -15.4(10) . . . . ?
C4 C3 C11 C14 151.4(7) . . . . ?
C10 C7 C12 C14 -15.0(11) . . . . ?
C10 C7 C12 C5 153.4(7) . . . . ?
C13 C5 C12 C7 -93.1(8) . . . . ?
C13 C5 C12 C14 74.6(9) . . . . ?
C19 N3 C23 C30 2.3(10) . . . . ?
Ag2 N3 C23 C30 -174.2(6) . . . . ?
C19 N3 C23 C17 -174.3(7) . . . . ?
Ag2 N3 C23 C17 9.2(9) . . . . ?
C28 C20 C24 C29 0.6(12) . . . . ?
C8 C1 C13 C5 -91.2(8) . . . . ?
C9 C1 C13 C5 71.7(9) . . . . ?
C12 C5 C13 C1 12.5(9) . . . . ?
C42 N2 C35 C41 0.4(11) . . . . ?
Ag1 N2 C35 C41 177.7(6) . . . . ?
C40 N1 C36 C39 0.2(10) . . . . ?
Ag1 N1 C36 C39 -166.4(6) . . . . ?
C40 N1 C36 C33 179.3(6) . . . . ?
Ag1 N1 C36 C33 12.7(9) . . . . ?
C3 C11 C14 C12 2.8(11) . . . . ?
C3 C11 C14 C26 -165.6(7) . . . . ?
C7 C12 C14 C11 12.6(10) . . . . ?
C5 C12 C14 C11 -155.4(7) . . . . ?
C7 C12 C14 C26 -179.4(7) . . . . ?
C5 C12 C14 C26 12.6(11) . . . . ?
C32 C9 C15 C6 -164.9(7) . . . . ?
C1 C9 C15 C6 4.6(11) . . . . ?
C16 C6 C15 C9 -15.4(11) . . . . ?
C2 C6 C15 C9 152.5(7) . . . . ?
C29 N4 C27 C28 -0.1(11) . . . . ?
Ag2 N4 C27 C28 167.4(6) . . . . ?
C1 C8 C16 C6 0.6(11) . . . . ?
C1 C8 C16 C21 -164.8(7) . . . . ?
C15 C6 C16 C8 12.8(11) . . . . ?
C2 C6 C16 C8 -154.8(7) . . . . ?
C15 C6 C16 C21 178.4(6) . . . . ?
C2 C6 C16 C21 10.8(11) . . . . ?
N4 C27 C28 C20 -0.6(12) . . . . ?
C24 C20 C28 C27 0.3(12) . . . . ?
C27 N4 C29 C24 1.0(11) . . . . ?
Ag2 N4 C29 C24 -165.9(6) . . . . ?
C27 N4 C29 C25 -177.6(7) . . . . ?
Ag2 N4 C29 C25 15.5(9) . . . . ?
C20 C24 C29 N4 -1.3(12) . . . . ?
C20 C24 C29 C25 177.3(7) . . . . ?
N3 C23 C30 C22 -0.6(12) . . . . ?
C17 C23 C30 C22 175.8(7) . . . . ?
C18 C22 C30 C23 -1.7(12) . . . . ?
C39 C37 C38 C40 1.4(11) . . . . ?
C38 C37 C39 C36 -2.7(12) . . . . ?
N1 C36 C39 C37 1.9(11) . . . . ?
C33 C36 C39 C37 -177.1(7) . . . . ?
C36 N1 C40 C38 -1.6(11) . . . . ?
Ag1 N1 C40 C38 165.2(6) . . . . ?
C37 C38 C40 N1 0.7(12) . . . . ?
N2 C35 C41 C44 0.7(13) . . . . ?
C35 N2 C42 C43 -1.0(11) . . . . ?
Ag1 N2 C42 C43 -178.4(6) . . . . ?
C35 N2 C42 C34 177.7(7) . . . . ?
Ag1 N2 C42 C34 0.4(9) . . . . ?
N2 C42 C43 C44 0.6(12) . . . . ?
C34 C42 C43 C44 -178.1(8) . . . . ?
C35 C41 C44 C43 -1.1(13) . . . . ?
C42 C43 C44 C41 0.5(13) . . . . ?
O3 S4 C46 F2 -178.4(8) . . . . ?
O2 S4 C46 F2 -59.4(8) . . . . ?
O1 S4 C46 F2 59.9(9) . . . . ?
O3 S4 C46 F3 -52.7(10) . . . . ?
O2 S4 C46 F3 66.3(10) . . . . ?
O1 S4 C46 F3 -174.4(8) . . . . ?
O3 S4 C46 F1 61.0(7) . . . . ?
O2 S4 C46 F1 -179.9(6) . . . . ?
O1 S4 C46 F1 -60.6(7) . . . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.137



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
