#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:31:46 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135489
loop_
_publ_author_name
'McTernan, Charlie T.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Selective Anion Binding Drives the Formation of AgI8L6 and AgI12L6
 Six-Stranded Helicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11905
_journal_year                    2020
_chemical_formula_moiety
;
'C192 H144 Ag12 N36 O16 S4, 4(B F4), 2(C4 H10 O), 10.5(C2 H3 N), 4.5(H2 O)'
;
_chemical_formula_sum            'C221 H204.5 Ag12 B4 F16 N46.5 O22.5 S4'
_chemical_formula_weight         5641.72
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.97750(10)
_cell_length_b                   23.97750(10)
_cell_length_c                   70.6392(3)
_cell_measurement_reflns_used    58901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.4875688208
_cell_measurement_theta_min      1.09828302322
_cell_volume                     35171.0(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 2.1.4-ga615ced2f-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
DIALS 2.1.4-ga615ced2f-release (Winter, G. et al., 2018)
XIA2 0.6.380-g0f31cbd4-dials-2.1 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       -108
_diffrn_reflns_number            183793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         1.103
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9813060754116014
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIALS 2.1.4-ga615ced2f-release
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             16968
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         29726
_refine_ls_number_restraints     1736
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21845
_reflns_number_total             29726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11905_si_003.cif
_cod_data_source_block           ctm5502_sq
_cod_original_cell_volume        35170.9(3)
_cod_original_formula_sum        'C221 H204.50 Ag12 B4 F16 N46.50 O22.50 S4'
_cod_database_code               4135489
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.34699(2) 0.59639(2) 0.49309(2) 0.05562(8) Uani 1 1 d . . . . .
Ag2 Ag 0.41684(2) 0.59673(2) 0.46041(2) 0.04098(6) Uani 1 1 d . . . . .
Ag3 Ag 0.48008(2) 0.79482(2) 0.27882(2) 0.03349(5) Uani 1 1 d . . . . .
Ag4 Ag 0.39493(2) 0.75670(2) 0.24695(2) 0.04132(6) Uani 1 1 d . . . . .
N1 N 0.31611(13) 0.49496(16) 0.50059(4) 0.0530(7) Uani 1 1 d . U . . .
N2 N 0.35051(11) 0.48144(13) 0.47137(3) 0.0437(5) Uani 1 1 d . U . . .
N3 N 0.41293(10) 0.52957(11) 0.43659(3) 0.0368(4) Uani 1 1 d . U . . .
N4 N 0.54631(9) 0.66318(10) 0.30372(3) 0.0311(4) Uani 1 1 d . U . . .
N5 N 0.51311(10) 0.73065(10) 0.26409(3) 0.0322(4) Uani 1 1 d . U . . .
N6 N 0.50107(14) 0.77558(16) 0.23658(3) 0.0532(7) Uani 1 1 d . U . . .
N7 N 0.43046(11) 0.85925(12) 0.23884(3) 0.0381(4) Uani 1 1 d . U . . .
N8 N 0.48181(11) 0.89376(11) 0.26771(3) 0.0366(4) Uani 1 1 d . U . . .
N9 N 0.52256(9) 0.87205(10) 0.30283(3) 0.0318(4) Uani 1 1 d . U . . .
N10 N 0.58604(10) 0.77602(11) 0.43507(3) 0.0352(4) Uani 1 1 d . U . . .
N11 N 0.50076(11) 0.68256(12) 0.47491(3) 0.0379(4) Uani 1 1 d . U . . .
N12 N 0.45560(14) 0.63352(18) 0.50350(4) 0.0647(9) Uani 1 1 d . U . . .
C1 C 0.29495(17) 0.4742(2) 0.51800(5) 0.0644(10) Uani 1 1 d . U . . .
H1 H 0.288156 0.501318 0.526356 0.077 Uiso 1 1 calc R U . . .
C2 C 0.28214(19) 0.4129(2) 0.52455(6) 0.0747(12) Uani 1 1 d . U . . .
H2 H 0.268602 0.400267 0.537238 0.090 Uiso 1 1 calc R U . . .
C3 C 0.28905(19) 0.3735(2) 0.51298(5) 0.0714(11) Uani 1 1 d . U . . .
H3 H 0.279138 0.331967 0.517240 0.086 Uiso 1 1 calc R U . . .
C4 C 0.31141(15) 0.39319(18) 0.49406(5) 0.0532(8) Uani 1 1 d . U . . .
C5 C 0.32625(13) 0.45690(17) 0.48875(4) 0.0475(7) Uani 1 1 d . U . . .
C6 C 0.32128(16) 0.35549(17) 0.48084(5) 0.0559(8) Uani 1 1 d . U . . .
H6 H 0.312635 0.313484 0.484121 0.067 Uiso 1 1 calc R U . . .
C7 C 0.34352(15) 0.37966(16) 0.46313(5) 0.0519(7) Uani 1 1 d . U . . .
H7 H 0.348667 0.354173 0.453755 0.062 Uiso 1 1 calc R U . . .
C8 C 0.35867(13) 0.44374(14) 0.45913(4) 0.0430(6) Uani 1 1 d . U . . .
C9 C 0.38436(13) 0.46929(14) 0.44002(4) 0.0422(6) Uani 1 1 d . U . . .
H9 H 0.379451 0.440241 0.430154 0.051 Uiso 1 1 calc R U . . .
C10 C 0.43709(12) 0.55052(12) 0.41776(3) 0.0350(5) Uani 1 1 d . U . . .
C11 C 0.45941(13) 0.51817(13) 0.40671(4) 0.0393(5) Uani 1 1 d . U . . .
H11 H 0.460513 0.482078 0.411809 0.047 Uiso 1 1 calc R U . . .
C12 C 0.48037(12) 0.53766(12) 0.38815(3) 0.0346(5) Uani 1 1 d . U . . .
C13 C 0.47852(11) 0.59108(11) 0.38083(3) 0.0306(4) Uani 1 1 d . U . . .
C14 C 0.45684(12) 0.62418(12) 0.39225(3) 0.0326(4) Uani 1 1 d . U . . .
H14 H 0.456138 0.660657 0.387303 0.039 Uiso 1 1 calc R U . . .
C15 C 0.43627(12) 0.60443(12) 0.41079(3) 0.0342(5) Uani 1 1 d . U . . .
H15 H 0.421999 0.627320 0.418500 0.041 Uiso 1 1 calc R U . . .
C16 C 0.50235(15) 0.49962(14) 0.37645(4) 0.0464(6) Uani 1 1 d . U . . .
H16A H 0.485583 0.456670 0.381972 0.070 Uiso 1 1 calc R U . . .
H16B H 0.549522 0.521920 0.376283 0.070 Uiso 1 1 calc R U . . .
H16C H 0.486241 0.495538 0.363476 0.070 Uiso 1 1 calc R U . . .
C17 C 0.49707(11) 0.61237(11) 0.36089(3) 0.0289(4) Uani 1 1 d . U . . .
C18 C 0.56204(11) 0.64458(12) 0.35498(3) 0.0323(4) Uani 1 1 d . U . . .
C19 C 0.57584(11) 0.66044(12) 0.33597(3) 0.0333(4) Uani 1 1 d . U . . .
H19 H 0.619360 0.681232 0.331831 0.040 Uiso 1 1 calc R U . . .
C20 C 0.52674(11) 0.64637(11) 0.32272(3) 0.0286(4) Uani 1 1 d . U . . .
C21 C 0.46249(11) 0.61562(11) 0.32859(3) 0.0298(4) Uani 1 1 d . U . . .
H21 H 0.428980 0.606427 0.319801 0.036 Uiso 1 1 calc R U . . .
C22 C 0.44859(11) 0.59873(11) 0.34756(3) 0.0296(4) Uani 1 1 d . U . . .
H22 H 0.404953 0.577318 0.351592 0.036 Uiso 1 1 calc R U . . .
C23 C 0.61612(12) 0.66194(14) 0.36886(4) 0.0402(5) Uani 1 1 d . U . . .
H23A H 0.654852 0.700801 0.364494 0.060 Uiso 1 1 calc R U . . .
H23B H 0.625005 0.626331 0.369760 0.060 Uiso 1 1 calc R U . . .
H23C H 0.603623 0.669961 0.381326 0.060 Uiso 1 1 calc R U . . .
C24 C 0.51467(11) 0.68008(11) 0.29287(3) 0.0298(4) Uani 1 1 d . U . . .
H24 H 0.478374 0.681660 0.297574 0.036 Uiso 1 1 calc R U . . .
C25 C 0.53491(11) 0.69710(11) 0.27298(3) 0.0292(4) Uani 1 1 d . U . . .
C26 C 0.57509(13) 0.67677(13) 0.26444(3) 0.0355(5) Uani 1 1 d . U . . .
H26 H 0.589499 0.652398 0.271378 0.043 Uiso 1 1 calc R U . . .
C27 C 0.59272(14) 0.69302(14) 0.24596(4) 0.0402(5) Uani 1 1 d . U . . .
H27 H 0.621036 0.681463 0.240012 0.048 Uiso 1 1 calc R U . . .
C28 C 0.56854(12) 0.72713(12) 0.23577(3) 0.0331(4) Uani 1 1 d . U . . .
C29 C 0.52844(12) 0.74479(13) 0.24533(3) 0.0337(5) Uani 1 1 d . U . . .
C30 C 0.58064(14) 0.74324(14) 0.21628(3) 0.0408(5) Uani 1 1 d . U . . .
H30 H 0.607784 0.732364 0.209328 0.049 Uiso 1 1 calc R U . . .
C31 C 0.55338(16) 0.77416(17) 0.20763(4) 0.0503(7) Uani 1 1 d . U . . .
H31 H 0.561308 0.785639 0.194628 0.060 Uiso 1 1 calc R U . . .
C32 C 0.51313(19) 0.7888(2) 0.21836(5) 0.0627(10) Uani 1 1 d . U . . .
H32 H 0.493273 0.809517 0.212151 0.075 Uiso 1 1 calc R U . . .
C41 C 0.41945(15) 0.87170(16) 0.22128(4) 0.0471(6) Uani 1 1 d . U . . .
H41 H 0.393200 0.836606 0.213175 0.056 Uiso 1 1 calc R U . . .
C42 C 0.44532(18) 0.93513(18) 0.21424(5) 0.0564(8) Uani 1 1 d . U . . .
H42 H 0.435721 0.942066 0.201706 0.068 Uiso 1 1 calc R U . . .
C43 C 0.48336(16) 0.98534(17) 0.22528(5) 0.0532(8) Uani 1 1 d . U . . .
H43 H 0.501419 1.028059 0.220602 0.064 Uiso 1 1 calc R U . . .
C44 C 0.49641(15) 0.97411(15) 0.24401(4) 0.0466(6) Uani 1 1 d . U . . .
C45 C 0.46964(13) 0.90905(13) 0.25019(4) 0.0372(5) Uani 1 1 d . U . . .
C46 C 0.5348(2) 1.02337(17) 0.25663(6) 0.0648(10) Uani 1 1 d . U . . .
H46 H 0.553488 1.067172 0.252904 0.078 Uiso 1 1 calc R U . . .
C47 C 0.5454(2) 1.00776(16) 0.27461(5) 0.0671(11) Uani 1 1 d . U . . .
H47 H 0.570837 1.040430 0.283505 0.080 Uiso 1 1 calc R U . . .
C48 C 0.51748(16) 0.94196(14) 0.27940(4) 0.0457(6) Uani 1 1 d . U . . .
C49 C 0.53036(16) 0.92666(14) 0.29851(4) 0.0466(6) Uani 1 1 d . U . . .
H49 H 0.545113 0.959112 0.307978 0.056 Uiso 1 1 calc R U . . .
C50 C 0.53471(11) 0.86002(11) 0.32169(3) 0.0291(4) Uani 1 1 d . U . . .
C51 C 0.56914(11) 0.90861(12) 0.33505(3) 0.0312(4) Uani 1 1 d . U . . .
H51 H 0.586757 0.952379 0.331410 0.037 Uiso 1 1 calc R U . . .
C52 C 0.57811(11) 0.89440(11) 0.35343(3) 0.0301(4) Uani 1 1 d . U . . .
C53 C 0.55228(11) 0.82935(11) 0.35866(3) 0.0292(4) Uani 1 1 d . U . . .
C54 C 0.51855(12) 0.78100(11) 0.34543(3) 0.0315(4) Uani 1 1 d . U . . .
H54 H 0.501161 0.737245 0.349051 0.038 Uiso 1 1 calc R U . . .
C55 C 0.50980(11) 0.79550(11) 0.32697(3) 0.0311(4) Uani 1 1 d . U . . .
H55 H 0.487151 0.761991 0.318037 0.037 Uiso 1 1 calc R U . . .
C56 C 0.61372(13) 0.94750(12) 0.36763(4) 0.0368(5) Uani 1 1 d . U . . .
H56A H 0.653973 0.949042 0.371177 0.055 Uiso 1 1 calc R U . . .
H56B H 0.586914 0.939228 0.378913 0.055 Uiso 1 1 calc R U . . .
H56C H 0.623422 0.988797 0.362029 0.055 Uiso 1 1 calc R U . . .
C57 C 0.56035(11) 0.81274(11) 0.37845(3) 0.0289(4) Uani 1 1 d . U . . .
C58 C 0.61714(11) 0.81441(11) 0.38411(3) 0.0303(4) Uani 1 1 d . U . . .
C59 C 0.62397(12) 0.80250(12) 0.40304(3) 0.0339(5) Uani 1 1 d . U . . .
H59 H 0.663003 0.805200 0.407126 0.041 Uiso 1 1 calc R U . . .
C60 C 0.57445(11) 0.78663(12) 0.41617(3) 0.0319(4) Uani 1 1 d . U . . .
C61 C 0.51730(12) 0.78413(12) 0.41046(3) 0.0326(4) Uani 1 1 d . U . . .
H61 H 0.483387 0.773487 0.419228 0.039 Uiso 1 1 calc R U . . .
C62 C 0.51133(11) 0.79768(12) 0.39156(3) 0.0311(4) Uani 1 1 d . U . . .
H62 H 0.472981 0.796599 0.387553 0.037 Uiso 1 1 calc R U . . .
C63 C 0.67071(12) 0.83029(13) 0.37010(4) 0.0361(5) Uani 1 1 d . U . . .
H63A H 0.705440 0.827015 0.376361 0.054 Uiso 1 1 calc R U . . .
H63B H 0.687416 0.874227 0.365363 0.054 Uiso 1 1 calc R U . . .
H63C H 0.654012 0.799915 0.359495 0.054 Uiso 1 1 calc R U . . .
C64 C 0.53886(12) 0.73660(13) 0.44540(3) 0.0360(5) Uani 1 1 d . U . . .
H64 H 0.496719 0.713018 0.440236 0.043 Uiso 1 1 calc R U . . .
C65 C 0.55060(12) 0.72817(13) 0.46540(3) 0.0342(5) Uani 1 1 d . U . . .
C66 C 0.61106(14) 0.76762(16) 0.47372(4) 0.0484(7) Uani 1 1 d . U . . .
H66 H 0.645259 0.799977 0.466440 0.058 Uiso 1 1 calc R U . . .
C67 C 0.62042(15) 0.75924(16) 0.49227(4) 0.0513(7) Uani 1 1 d . U . . .
H67 H 0.661633 0.784462 0.497895 0.062 Uiso 1 1 calc R U . . .
C68 C 0.56890(14) 0.71325(15) 0.50297(3) 0.0421(6) Uani 1 1 d . U . . .
C69 C 0.50921(13) 0.67624(15) 0.49375(4) 0.0413(6) Uani 1 1 d . U . . .
C70 C 0.57219(17) 0.70153(17) 0.52254(4) 0.0509(7) Uani 1 1 d . U . . .
H70 H 0.611887 0.724483 0.529137 0.061 Uiso 1 1 calc R U . . .
C71 C 0.51887(19) 0.6578(2) 0.53170(5) 0.0696(11) Uani 1 1 d . U . . .
H71 H 0.520575 0.649199 0.544749 0.084 Uiso 1 1 calc R U . . .
C72 C 0.46039(19) 0.6250(2) 0.52159(5) 0.0754(13) Uani 1 1 d . U . . .
H72 H 0.422669 0.595260 0.528251 0.091 Uiso 1 1 calc R U . . .
S1 S 0.333333 0.666667 0.53417(3) 0.0898(7) Uani 1 3 d S TU P . .
O1 O 0.3221(2) 0.6040(2) 0.54163(6) 0.1125(13) Uani 1 1 d . U . . .
O2 O 0.333333 0.666667 0.51438(10) 0.158(4) Uani 1 3 d S TU P . .
S2 S 0.333333 0.666667 0.45187(2) 0.0339(2) Uani 1 3 d S TU P . .
O3 O 0.333333 0.666667 0.47342(4) 0.0442(7) Uani 1 3 d S TU P . .
O4 O 0.39189(9) 0.72502(9) 0.44564(3) 0.0397(4) Uani 1 1 d . U . . .
S3 S 0.333333 0.666667 0.28799(2) 0.02884(17) Uani 1 3 d S TU P . .
O5 O 0.37786(9) 0.73238(8) 0.29435(2) 0.0349(3) Uani 1 1 d . U . . .
O6 O 0.333333 0.666667 0.26656(4) 0.0345(6) Uani 1 3 d S TU P A .
S4 S 0.333333 0.666667 0.20834(2) 0.0712(5) Uani 1 3 d S TU P . .
O7 O 0.333333 0.666667 0.22724(18) 0.090(3) Uani 0.594(8) 3 d S TU P A 1
O8 O 0.2704(3) 0.6175(3) 0.20069(9) 0.096(2) Uani 0.594(8) 1 d . U P A 1
O8' O 0.2797(4) 0.6133(4) 0.21795(16) 0.104(3) Uani 0.406(8) 1 d . U P A 2
O7' O 0.333333 0.666667 0.1884(3) 0.135(6) Uani 0.406(8) 3 d S TU P A 2
B1 B 0.4240(2) 0.33958(19) 0.41707(6) 0.0676(11) Uani 1 1 d D U . . .
F1 F 0.38310(14) 0.30276(17) 0.43226(4) 0.0755(9) Uani 0.800(4) 1 d D U P B 1
F2 F 0.38587(16) 0.35173(17) 0.40550(5) 0.0975(13) Uani 0.800(4) 1 d D U P B 1
F3 F 0.4529(2) 0.3064(2) 0.41111(8) 0.1174(14) Uani 0.800(4) 1 d D U P B 1
F4 F 0.47206(14) 0.39850(13) 0.42484(5) 0.0707(9) Uani 0.800(4) 1 d D U P B 1
F1' F 0.3867(6) 0.3432(8) 0.42926(18) 0.089(3) Uiso 0.200(4) 1 d D U P B 2
F2' F 0.3973(7) 0.3070(7) 0.39950(16) 0.104(3) Uiso 0.200(4) 1 d D U P B 2
F3' F 0.4526(7) 0.3029(7) 0.4239(2) 0.098(3) Uiso 0.200(4) 1 d D U P B 2
F4' F 0.4817(5) 0.3937(6) 0.4105(2) 0.102(3) Uiso 0.200(4) 1 d D U P B 2
B2 B 0.1380(4) 0.4526(4) 0.16172(10) 0.0410(15) Uani 0.3333 1 d D U P C 1
F5 F 0.1500(2) 0.4043(2) 0.16748(7) 0.0445(11) Uani 0.3333 1 d D U P C 1
F6 F 0.0937(3) 0.4314(3) 0.14647(8) 0.0555(14) Uani 0.3333 1 d D U P C 1
F7 F 0.1927(3) 0.5043(3) 0.15449(10) 0.0710(19) Uani 0.3333 1 d D U P C 1
F8 F 0.1102(6) 0.4701(7) 0.17614(16) 0.071(3) Uani 0.3333 1 d D U P C 1
N1S N 0.333333 0.666667 0.37585(8) 0.0740(16) Uani 1 3 d S TU P . .
C1S C 0.333333 0.666667 0.35968(8) 0.0474(11) Uani 1 3 d S TU P . .
C2S C 0.333333 0.666667 0.33904(7) 0.0415(9) Uani 1 3 d S TU P . .
H2S1 H 0.366139 0.709103 0.334413 0.062 Uiso 0.3333 1 calc R U P . .
H2S2 H 0.290897 0.657037 0.334413 0.062 Uiso 0.3333 1 calc R U P . .
H2S3 H 0.342963 0.633861 0.334413 0.062 Uiso 0.3333 1 calc R U P . .
N2S N 0.4337(8) 0.3554(8) 0.3266(2) 0.104(3) Uiso 0.3333 1 d D U P D 1
C3S C 0.4252(9) 0.3201(9) 0.3385(3) 0.108(3) Uiso 0.3333 1 d D U P D 1
C4S C 0.3969(10) 0.2601(9) 0.3499(3) 0.119(4) Uiso 0.3333 1 d D U P D 1
N2X N 0.4543(5) 0.3799(5) 0.32223(17) 0.100(2) Uiso 0.5 1 d D U P E 2
C3X C 0.4739(6) 0.3448(6) 0.3177(2) 0.110(2) Uiso 0.5 1 d D U P E 2
C4X C 0.5003(7) 0.3011(7) 0.3150(2) 0.125(4) Uiso 0.5 1 d D U P E 2
C4Y C 0.4017(9) 0.2712(11) 0.3642(3) 0.120(4) Uiso 0.3333 1 d D U P F 2
C3Y C 0.4711(9) 0.2995(11) 0.3643(4) 0.131(4) Uiso 0.3333 1 d D U P F 2
N2Y N 0.5217(9) 0.3002(10) 0.3681(3) 0.156(5) Uiso 0.3333 1 d D U P F 2
O1S O 0.6053(5) 0.6149(5) 0.45074(14) 0.163(3) Uani 0.6667 1 d D U P G -1
C50S C 0.6909(5) 0.7031(5) 0.43601(18) 0.111(3) Uani 0.6667 1 d D U P G -1
H50A H 0.721462 0.719861 0.425455 0.166 Uiso 0.6667 1 calc R U P G -1
H50B H 0.664778 0.724051 0.436117 0.166 Uiso 0.6667 1 calc R U P G -1
H50C H 0.714571 0.711845 0.447966 0.166 Uiso 0.6667 1 calc R U P G -1
C51S C 0.6466(8) 0.6297(8) 0.4336(2) 0.180(4) Uani 0.6667 1 d D U P G -1
H51A H 0.620963 0.619072 0.421839 0.216 Uiso 0.6667 1 calc R U P G -1
H51B H 0.671261 0.606743 0.433808 0.216 Uiso 0.6667 1 calc R U P G -1
C52S C 0.5619(5) 0.5426(7) 0.45395(19) 0.148(3) Uani 0.6667 1 d D U P G -1
H52A H 0.527456 0.524020 0.444258 0.177 Uiso 0.6667 1 calc R U P G -1
H52B H 0.587217 0.520380 0.453231 0.177 Uiso 0.6667 1 calc R U P G -1
C53S C 0.5367(5) 0.5362(7) 0.47105(18) 0.131(3) Uani 0.6667 1 d D U P G -1
H53A H 0.508303 0.490377 0.473820 0.197 Uiso 0.6667 1 calc R U P G -1
H53B H 0.571376 0.554896 0.480464 0.197 Uiso 0.6667 1 calc R U P G -1
H53C H 0.511923 0.558517 0.471537 0.197 Uiso 0.6667 1 calc R U P G -1
N4S N 0.6241(11) 0.6546(13) 0.4256(3) 0.164(5) Uiso 0.3333 1 d D U P H -2
C7S C 0.6705(16) 0.6803(18) 0.4344(5) 0.153(4) Uiso 0.3333 1 d D U P H -2
C8S C 0.7205(9) 0.7155(9) 0.4484(3) 0.097(4) Uiso 0.3333 1 d D U P H -2
N4X N 0.5247(12) 0.5362(12) 0.4821(3) 0.135(6) Uiso 0.3333 1 d D U P I -2
C7X C 0.5102(9) 0.5207(8) 0.4974(3) 0.099(5) Uiso 0.3333 1 d D U P I -2
C8X C 0.4745(9) 0.4934(9) 0.5150(2) 0.090(4) Uiso 0.3333 1 d D U P I -2
O1W O 0.4871(2) 0.2387(2) 0.43870(7) 0.1326(17) Uani 1 1 d D . . . .
C9S C 0.6337(14) 0.4764(13) 0.4086(4) 0.147(5) Uiso 0.3333 1 d D U P J 1
C10S C 0.6212(16) 0.4268(14) 0.4225(4) 0.163(6) Uiso 0.3333 1 d D U P J 1
N5S N 0.6501(10) 0.5128(10) 0.3962(3) 0.133(5) Uiso 0.3333 1 d D U P J 1
C10X C 0.6487(15) 0.4574(14) 0.3974(4) 0.164(6) Uiso 0.3333 1 d D U P K 2
N5X N 0.6093(14) 0.3865(13) 0.4275(4) 0.187(7) Uiso 0.3333 1 d D U P K 2
C9X C 0.6183(15) 0.4060(14) 0.4123(4) 0.153(5) Uiso 0.3333 1 d D U P K 2
O3W O 0.3041(2) 0.5960(2) 0.16696(5) 0.0475(9) Uani 0.5 1 d . U P L -1
N3S N 0.1049(5) 0.4637(5) 0.17148(16) 0.085(3) Uani 0.6667 1 d D U P M 2
C5S C 0.1582(4) 0.4992(4) 0.16924(12) 0.0889(19) Uani 0.6667 1 d D U P M 2
C6S C 0.2240(5) 0.5310(6) 0.16237(19) 0.145(4) Uani 0.6667 1 d D U P M 2
H6S1 H 0.237149 0.498920 0.160109 0.217 Uiso 0.6667 1 calc R U P M 2
H6S2 H 0.252477 0.562128 0.171834 0.217 Uiso 0.6667 1 calc R U P M 2
H6S3 H 0.226810 0.553555 0.150521 0.217 Uiso 0.6667 1 calc R U P M 2
H2W H 0.5169(12) 0.2280(16) 0.4403(13) 0.217 Uiso 1 1 d D U . . .
H1W H 0.504(3) 0.2704(16) 0.4304(5) 0.217 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.9515 1.0590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O3 147.44(8) . . ?
N1 Ag1 O2 122.07(13) . . ?
O3 Ag1 O2 75.41(14) . . ?
N1 Ag1 N12 92.22(11) . . ?
O3 Ag1 N12 115.59(8) . . ?
O2 Ag1 N12 92.92(11) . . ?
N1 Ag1 Ag2 94.01(7) . . ?
O3 Ag1 Ag2 79.03(6) . . ?
O2 Ag1 Ag2 142.37(9) . . ?
N12 Ag1 Ag2 73.79(8) . . ?
N1 Ag1 Ag1 165.66(7) . 2_665 ?
O3 Ag1 Ag1 45.96(4) . 2_665 ?
O2 Ag1 Ag1 47.55(9) . 2_665 ?
N12 Ag1 Ag1 79.60(9) . 2_665 ?
Ag2 Ag1 Ag1 94.957(11) . 2_665 ?
N1 Ag1 Ag1 122.90(7) . 3_565 ?
O3 Ag1 Ag1 45.96(4) . 3_565 ?
O2 Ag1 Ag1 47.55(9) . 3_565 ?
N12 Ag1 Ag1 136.00(10) . 3_565 ?
Ag2 Ag1 Ag1 123.054(6) . 3_565 ?
Ag1 Ag1 Ag1 60.0 2_665 3_565 ?
N11 Ag2 N3 132.08(8) . . ?
N11 Ag2 O4 120.31(7) . 3_565 ?
N3 Ag2 O4 91.04(7) . 3_565 ?
N11 Ag2 N2 129.73(7) . . ?
N3 Ag2 N2 71.01(8) . . ?
O4 Ag2 N2 98.82(7) 3_565 . ?
N11 Ag2 Ag1 83.72(6) . . ?
N3 Ag2 Ag1 140.62(5) . . ?
O4 Ag2 Ag1 80.12(5) 3_565 . ?
N2 Ag2 Ag1 72.59(6) . . ?
N5 Ag3 N9 134.34(7) . . ?
N5 Ag3 O5 111.99(7) . . ?
N9 Ag3 O5 93.85(6) . . ?
N5 Ag3 N8 130.52(7) . . ?
N9 Ag3 N8 71.30(7) . . ?
O5 Ag3 N8 105.33(7) . . ?
N5 Ag3 Ag4 81.94(5) . . ?
N9 Ag3 Ag4 141.47(5) . . ?
O5 Ag3 Ag4 79.50(4) . . ?
N8 Ag3 Ag4 74.02(5) . . ?
N7 Ag4 O6 151.13(7) . . ?
N7 Ag4 O7 125.0(2) . . ?
O6 Ag4 O7 72.0(3) . . ?
N7 Ag4 O8' 90.5(2) . 3_565 ?
O6 Ag4 O8' 100.3(3) . 3_565 ?
O7 Ag4 O8' 35.1(3) . 3_565 ?
N7 Ag4 N6 86.05(9) . . ?
O6 Ag4 N6 117.34(6) . . ?
O7 Ag4 N6 96.26(13) . . ?
O8' Ag4 N6 101.5(3) 3_565 . ?
N7 Ag4 Ag3 91.82(6) . . ?
O6 Ag4 Ag3 81.42(5) . . ?
O7 Ag4 Ag3 140.74(16) . . ?
O8' Ag4 Ag3 171.7(3) 3_565 . ?
N6 Ag4 Ag3 70.67(7) . . ?
N7 Ag4 Ag4 163.21(6) . 3_565 ?
O6 Ag4 Ag4 45.47(4) . 3_565 ?
O7 Ag4 Ag4 45.58(18) . 3_565 ?
N6 Ag4 Ag4 81.99(7) . 3_565 ?
Ag3 Ag4 Ag4 95.273(8) . 3_565 ?
N7 Ag4 Ag4 126.46(6) . 2_665 ?
O6 Ag4 Ag4 45.47(4) . 2_665 ?
O7 Ag4 Ag4 45.58(18) . 2_665 ?
O8' Ag4 Ag4 58.8(3) 3_565 2_665 ?
N6 Ag4 Ag4 138.44(8) . 2_665 ?
Ag3 Ag4 Ag4 125.134(5) . 2_665 ?
Ag4 Ag4 Ag4 59.999(1) 3_565 2_665 ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Ag1 119.1(3) . . ?
C5 N1 Ag1 121.28(18) . . ?
C8 N2 C5 117.9(3) . . ?
C8 N2 Ag2 108.51(16) . . ?
C5 N2 Ag2 130.5(2) . . ?
C9 N3 C10 117.8(2) . . ?
C9 N3 Ag2 117.77(18) . . ?
C10 N3 Ag2 124.36(17) . . ?
C24 N4 C20 119.7(2) . . ?
C25 N5 C29 118.2(2) . . ?
C25 N5 Ag3 124.52(15) . . ?
C29 N5 Ag3 114.27(16) . . ?
C32 N6 C29 117.8(3) . . ?
C32 N6 Ag4 114.6(2) . . ?
C29 N6 Ag4 120.05(17) . . ?
C41 N7 C45 118.8(2) . . ?
C41 N7 Ag4 118.4(2) . . ?
C45 N7 Ag4 122.22(16) . . ?
C48 N8 C45 117.5(2) . . ?
C48 N8 Ag3 109.34(16) . . ?
C45 N8 Ag3 129.90(18) . . ?
C49 N9 C50 119.8(2) . . ?
C49 N9 Ag3 115.20(17) . . ?
C50 N9 Ag3 124.82(15) . . ?
C64 N10 C60 119.4(2) . . ?
C65 N11 C69 117.5(2) . . ?
C65 N11 Ag2 122.68(16) . . ?
C69 N11 Ag2 116.80(18) . . ?
C72 N12 C69 119.2(3) . . ?
C72 N12 Ag1 113.8(2) . . ?
C69 N12 Ag1 124.24(18) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C4 C3 124.6(3) . . ?
C6 C4 C5 118.8(3) . . ?
C3 C4 C5 116.7(4) . . ?
N1 C5 N2 116.8(3) . . ?
N1 C5 C4 121.8(3) . . ?
N2 C5 C4 121.4(3) . . ?
C7 C6 C4 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C4 C6 H6 120.3 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 124.0(3) . . ?
N2 C8 C9 118.8(3) . . ?
C7 C8 C9 117.2(3) . . ?
N3 C9 C8 121.2(3) . . ?
N3 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C15 120.7(2) . . ?
C11 C10 N3 121.9(2) . . ?
C15 C10 N3 117.5(2) . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 C16 119.2(2) . . ?
C13 C12 C16 122.0(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C17 118.9(2) . . ?
C12 C13 C17 121.5(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C10 C15 C14 118.7(2) . . ?
C10 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.2(2) . . ?
C22 C17 C13 119.0(2) . . ?
C18 C17 C13 121.7(2) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 C23 119.9(2) . . ?
C17 C18 C23 121.3(2) . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 N4 123.6(2) . . ?
C19 C20 N4 116.4(2) . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C17 121.9(2) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 119.6(2) . . ?
N4 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C26 123.6(2) . . ?
N5 C25 C24 116.6(2) . . ?
C26 C25 C24 119.8(2) . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.1(2) . . ?
C29 C28 C30 117.6(2) . . ?
C27 C28 C30 124.4(2) . . ?
N6 C29 N5 115.6(2) . . ?
N6 C29 C28 122.4(2) . . ?
N5 C29 C28 122.0(2) . . ?
C31 C30 C28 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C28 C30 H30 120.1 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N6 C32 C31 124.2(3) . . ?
N6 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
N7 C41 C42 122.6(3) . . ?
N7 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C46 C44 C43 123.4(3) . . ?
C46 C44 C45 118.4(3) . . ?
C43 C44 C45 118.2(3) . . ?
N7 C45 N8 116.6(2) . . ?
N7 C45 C44 121.2(2) . . ?
N8 C45 C44 122.1(3) . . ?
C47 C46 C44 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C44 C46 H46 120.3 . . ?
C46 C47 C48 118.3(3) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
N8 C48 C47 124.2(3) . . ?
N8 C48 C49 118.6(3) . . ?
C47 C48 C49 117.2(3) . . ?
N9 C49 C48 122.6(3) . . ?
N9 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C55 C50 C51 119.1(2) . . ?
C55 C50 N9 117.1(2) . . ?
C51 C50 N9 123.8(2) . . ?
C52 C51 C50 121.7(2) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 118.8(2) . . ?
C51 C52 C56 120.5(2) . . ?
C53 C52 C56 120.7(2) . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 C57 120.4(2) . . ?
C52 C53 C57 119.8(2) . . ?
C53 C54 C55 121.2(2) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 119.4(2) . . ?
C54 C55 H55 120.3 . . ?
C50 C55 H55 120.3 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.0(2) . . ?
C62 C57 C53 119.1(2) . . ?
C58 C57 C53 120.9(2) . . ?
C59 C58 C57 118.7(2) . . ?
C59 C58 C63 120.5(2) . . ?
C57 C58 C63 120.8(2) . . ?
C58 C59 C60 121.3(2) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 N10 122.7(2) . . ?
C59 C60 N10 117.3(2) . . ?
C62 C61 C60 118.5(2) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C57 C62 C61 121.5(2) . . ?
C57 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 C65 119.3(2) . . ?
N10 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
N11 C65 C66 122.9(2) . . ?
N11 C65 C64 116.3(2) . . ?
C66 C65 C64 120.8(2) . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 119.4(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C67 C68 C69 117.8(2) . . ?
C67 C68 C70 124.6(3) . . ?
C69 C68 C70 117.6(3) . . ?
N12 C69 N11 116.0(2) . . ?
N12 C69 C68 121.2(2) . . ?
N11 C69 C68 122.7(3) . . ?
C71 C70 C68 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C68 C70 H70 120.1 . . ?
C70 C71 C72 118.9(3) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
N12 C72 C71 123.2(4) . . ?
N12 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
O2 S1 O1 110.77(19) . 3_565 ?
O2 S1 O1 110.77(19) . 2_665 ?
O1 S1 O1 108.1(2) 3_565 2_665 ?
O2 S1 O1 110.78(19) . . ?
O1 S1 O1 108.1(2) 3_565 . ?
O1 S1 O1 108.1(2) 2_665 . ?
S1 O2 Ag1 128.81(13) . 2_665 ?
S1 O2 Ag1 128.80(13) . 3_565 ?
Ag1 O2 Ag1 84.89(19) 2_665 3_565 ?
S1 O2 Ag1 128.81(13) . . ?
Ag1 O2 Ag1 84.89(19) 2_665 . ?
Ag1 O2 Ag1 84.89(19) 3_565 . ?
O4 S2 O4 111.43(8) 2_665 3_565 ?
O4 S2 O4 111.42(7) 2_665 . ?
O4 S2 O4 111.43(7) 3_565 . ?
O4 S2 O3 107.43(8) 2_665 . ?
O4 S2 O3 107.43(8) 3_565 . ?
O4 S2 O3 107.44(8) . . ?
S2 O3 Ag1 126.61(6) . . ?
S2 O3 Ag1 126.61(6) . 2_665 ?
Ag1 O3 Ag1 88.09(9) . 2_665 ?
S2 O3 Ag1 126.61(6) . 3_565 ?
Ag1 O3 Ag1 88.09(9) . 3_565 ?
Ag1 O3 Ag1 88.08(9) 2_665 3_565 ?
S2 O4 Ag2 112.06(10) . 2_665 ?
O5 S3 O5 111.03(7) . 2_665 ?
O5 S3 O5 111.03(7) . 3_565 ?
O5 S3 O5 111.03(7) 2_665 3_565 ?
O5 S3 O6 107.86(8) . . ?
O5 S3 O6 107.86(8) 2_665 . ?
O5 S3 O6 107.86(8) 3_565 . ?
S3 O5 Ag3 119.89(9) . . ?
S3 O6 Ag4 125.93(6) . 2_665 ?
S3 O6 Ag4 125.93(6) . 3_565 ?
Ag4 O6 Ag4 89.06(8) 2_665 3_565 ?
S3 O6 Ag4 125.93(6) . . ?
Ag4 O6 Ag4 89.06(8) 2_665 . ?
Ag4 O6 Ag4 89.05(8) 3_565 . ?
O7' S4 O8' 117.9(4) . . ?
O7 S4 O8' 62.1(4) . 3_565 ?
O7 S4 O8' 62.1(4) . 2_665 ?
O7' S4 O8' 117.9(4) . 2_665 ?
O8' S4 O8' 99.9(5) . 2_665 ?
O8' S4 O8' 99.9(5) 3_565 2_665 ?
O7 S4 O8 111.5(3) . . ?
O7 S4 O8 111.5(3) . 3_565 ?
O8 S4 O8 107.4(3) . 3_565 ?
O7 S4 O8 111.5(3) . 2_665 ?
O7' S4 O8 68.5(3) . 2_665 ?
O8' S4 O8 115.5(5) . 2_665 ?
O8' S4 O8 135.9(5) 3_565 2_665 ?
O8' S4 O8 50.6(5) 2_665 2_665 ?
O8 S4 O8 107.4(3) . 2_665 ?
O8 S4 O8 107.4(3) 3_565 2_665 ?
S4 O7 Ag4 126.1(2) . . ?
S4 O7 Ag4 126.1(2) . 2_665 ?
Ag4 O7 Ag4 88.8(4) . 2_665 ?
S4 O7 Ag4 126.1(2) . 3_565 ?
Ag4 O7 Ag4 88.8(4) . 3_565 ?
Ag4 O7 Ag4 88.8(4) 2_665 3_565 ?
S4 O8' Ag4 116.7(4) . 2_665 ?
F3 B1 F2 122.2(5) . . ?
F3 B1 F4 107.9(4) . . ?
F2 B1 F4 108.5(3) . . ?
F1' B1 F4' 123.7(9) . . ?
F3 B1 F1 105.4(4) . . ?
F2 B1 F1 104.9(4) . . ?
F4 B1 F1 107.0(3) . . ?
F1' B1 F2' 118.8(9) . . ?
F4' B1 F2' 100.3(8) . . ?
F1' B1 F3' 112.3(9) . . ?
F4' B1 F3' 97.1(8) . . ?
F2' B1 F3' 100.2(8) . . ?
F7 B2 F5 110.9(6) . . ?
F7 B2 F8 112.7(8) . . ?
F5 B2 F8 111.6(9) . . ?
F7 B2 F6 104.3(6) . . ?
F5 B2 F6 110.8(6) . . ?
F8 B2 F6 106.3(7) . . ?
N1S C1S C2S 180.0 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 162(2) . . ?
N2X C3X C4X 171.7(15) . . ?
N2Y C3Y C4Y 154(2) . . ?
C51S O1S C52S 112.6(11) . . ?
C51S C50S H50A 109.5 . . ?
C51S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C51S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
O1S C51S C50S 100.4(11) . . ?
O1S C51S H51A 111.7 . . ?
C50S C51S H51A 111.7 . . ?
O1S C51S H51B 111.7 . . ?
C50S C51S H51B 111.7 . . ?
H51A C51S H51B 109.5 . . ?
C53S C52S O1S 106.2(12) . . ?
C53S C52S H52A 110.5 . . ?
O1S C52S H52A 110.5 . . ?
C53S C52S H52B 110.5 . . ?
O1S C52S H52B 110.5 . . ?
H52A C52S H52B 108.7 . . ?
C52S C53S H53A 109.5 . . ?
C52S C53S H53B 109.5 . . ?
H53A C53S H53B 109.5 . . ?
C52S C53S H53C 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
N4S C7S C8S 168(4) . . ?
N4X C7X C8X 165(3) . . ?
H2W O1W H1W 104(2) . . ?
N5S C9S C10S 169(3) . . ?
N5X C9X C10X 154(3) . . ?
N3S C5S C6S 163.7(12) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
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 2.223(3) . ?
Ag1 O3 2.3300(19) . ?
Ag1 O2 2.400(4) . ?
Ag1 N12 2.408(3) . ?
Ag1 Ag2 2.8495(3) . ?
Ag1 Ag1 3.2398(5) 2_665 ?
Ag1 Ag1 3.2398(5) 3_565 ?
Ag2 N11 2.279(2) . ?
Ag2 N3 2.298(2) . ?
Ag2 O4 2.396(2) 3_565 ?
Ag2 N2 2.525(2) . ?
Ag3 N5 2.302(2) . ?
Ag3 N9 2.336(2) . ?
Ag3 O5 2.4045(18) . ?
Ag3 N8 2.479(2) . ?
Ag3 Ag4 2.8647(3) . ?
Ag4 N7 2.237(2) . ?
Ag4 O6 2.3605(17) . ?
Ag4 O7 2.365(7) . ?
Ag4 O8' 2.416(9) 3_565 ?
Ag4 N6 2.463(3) . ?
Ag4 Ag4 3.3105(4) 3_565 ?
Ag4 Ag4 3.3106(4) 2_665 ?
N1 C1 1.329(4) . ?
N1 C5 1.346(5) . ?
N2 C8 1.334(4) . ?
N2 C5 1.360(3) . ?
N3 C9 1.275(4) . ?
N3 C10 1.437(3) . ?
N4 C24 1.279(3) . ?
N4 C20 1.412(3) . ?
N5 C25 1.317(3) . ?
N5 C29 1.371(3) . ?
N6 C32 1.322(4) . ?
N6 C29 1.358(3) . ?
N7 C41 1.333(3) . ?
N7 C45 1.353(4) . ?
N8 C48 1.327(4) . ?
N8 C45 1.363(3) . ?
N9 C49 1.264(3) . ?
N9 C50 1.424(3) . ?
N10 C64 1.279(3) . ?
N10 C60 1.413(3) . ?
N11 C65 1.330(3) . ?
N11 C69 1.366(3) . ?
N12 C72 1.309(4) . ?
N12 C69 1.363(4) . ?
C1 C2 1.420(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.321(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.400(6) . ?
C4 C5 1.434(5) . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.483(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 C15 1.393(4) . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(3) . ?
C12 C16 1.508(4) . ?
C13 C14 1.401(3) . ?
C13 C17 1.489(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.402(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.509(3) . ?
C19 C20 1.406(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.475(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(3) . ?
C26 C27 1.368(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(3) . ?
C28 C30 1.420(3) . ?
C30 C31 1.355(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C41 C42 1.415(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.339(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.416(4) . ?
C43 H43 0.9500 . ?
C44 C46 1.397(5) . ?
C44 C45 1.426(4) . ?
C46 C47 1.383(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.471(4) . ?
C49 H49 0.9500 . ?
C50 C55 1.402(3) . ?
C50 C51 1.403(3) . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.409(3) . ?
C52 C56 1.506(3) . ?
C53 C54 1.391(3) . ?
C53 C57 1.492(3) . ?
C54 C55 1.392(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.395(3) . ?
C57 C58 1.400(3) . ?
C58 C59 1.394(3) . ?
C58 C63 1.512(3) . ?
C59 C60 1.401(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(3) . ?
C61 C62 1.398(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.474(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(4) . ?
C66 C67 1.361(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.397(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.410(4) . ?
C68 C70 1.421(4) . ?
C70 C71 1.346(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.411(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
S1 O2 1.398(7) . ?
S1 O1 1.485(4) 3_565 ?
S1 O1 1.485(4) 2_665 ?
S1 O1 1.486(4) . ?
S2 O4 1.4691(19) 2_665 ?
S2 O4 1.4691(19) 3_565 ?
S2 O4 1.469(2) . ?
S2 O3 1.522(3) . ?
S3 O5 1.4635(18) . ?
S3 O5 1.4636(18) 2_665 ?
S3 O5 1.4636(18) 3_565 ?
S3 O6 1.514(3) . ?
S4 O7 1.335(13) . ?
S4 O7' 1.409(19) . ?
S4 O8' 1.451(10) . ?
S4 O8' 1.451(10) 3_565 ?
S4 O8' 1.451(10) 2_665 ?
S4 O8 1.476(5) . ?
S4 O8 1.476(5) 3_565 ?
S4 O8 1.476(5) 2_665 ?
B1 F1' 1.275(8) . ?
B1 F3 1.356(5) . ?
B1 F2 1.363(5) . ?
B1 F4 1.413(5) . ?
B1 F4' 1.421(8) . ?
B1 F1 1.424(5) . ?
B1 F2' 1.436(8) . ?
B1 F3' 1.442(8) . ?
B2 F7 1.376(8) . ?
B2 F5 1.387(7) . ?
B2 F8 1.390(8) . ?
B2 F6 1.416(7) . ?
N1S C1S 1.142(8) . ?
C1S C2S 1.458(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.134(13) . ?
C3S C4S 1.486(9) . ?
N2X C3X 1.194(11) . ?
C3X C4X 1.482(9) . ?
C4Y C3Y 1.449(9) . ?
C3Y N2Y 1.232(15) . ?
O1S C51S 1.488(15) . ?
O1S C52S 1.529(14) . ?
C50S C51S 1.544(18) . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9800 . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C52S C53S 1.325(15) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
N4S C7S 1.150(15) . ?
C7S C8S 1.454(10) . ?
N4X C7X 1.143(15) . ?
C7X C8X 1.460(15) . ?
O1W H2W 0.8802(14) . ?
O1W H1W 0.8801(12) . ?
C9S N5S 1.154(14) . ?
C9S C10S 1.454(9) . ?
C10X C9X 1.500(16) . ?
N5X C9X 1.153(16) . ?
N3S C5S 1.139(11) . ?
C5S C6S 1.449(8) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
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
C5 N1 C1 C2 -0.5(5) . . . . ?
Ag1 N1 C1 C2 -171.9(3) . . . . ?
N1 C1 C2 C3 -2.4(6) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C6 179.0(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C1 N1 C5 N2 -177.3(3) . . . . ?
Ag1 N1 C5 N2 -6.1(4) . . . . ?
C1 N1 C5 C4 3.6(5) . . . . ?
Ag1 N1 C5 C4 174.8(2) . . . . ?
C8 N2 C5 N1 -177.5(3) . . . . ?
Ag2 N2 C5 N1 24.8(4) . . . . ?
C8 N2 C5 C4 1.7(4) . . . . ?
Ag2 N2 C5 C4 -156.0(2) . . . . ?
C6 C4 C5 N1 178.0(3) . . . . ?
C3 C4 C5 N1 -3.8(5) . . . . ?
C6 C4 C5 N2 -1.1(4) . . . . ?
C3 C4 C5 N2 177.1(3) . . . . ?
C3 C4 C6 C7 -179.3(3) . . . . ?
C5 C4 C6 C7 -1.3(5) . . . . ?
C4 C6 C7 C8 2.9(5) . . . . ?
C5 N2 C8 C7 0.1(4) . . . . ?
Ag2 N2 C8 C7 162.3(2) . . . . ?
C5 N2 C8 C9 179.3(2) . . . . ?
Ag2 N2 C8 C9 -18.4(3) . . . . ?
C6 C7 C8 N2 -2.4(5) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C10 N3 C9 C8 179.3(2) . . . . ?
Ag2 N3 C9 C8 -4.4(3) . . . . ?
N2 C8 C9 N3 17.2(4) . . . . ?
C7 C8 C9 N3 -163.5(3) . . . . ?
C9 N3 C10 C11 -32.3(4) . . . . ?
Ag2 N3 C10 C11 151.6(2) . . . . ?
C9 N3 C10 C15 146.6(3) . . . . ?
Ag2 N3 C10 C15 -29.5(3) . . . . ?
C15 C10 C11 C12 -1.4(4) . . . . ?
N3 C10 C11 C12 177.4(2) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C16 -178.1(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C16 C12 C13 C14 179.1(2) . . . . ?
C11 C12 C13 C17 -176.9(2) . . . . ?
C16 C12 C13 C17 1.2(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C17 C13 C14 C15 177.2(2) . . . . ?
C11 C10 C15 C14 1.6(4) . . . . ?
N3 C10 C15 C14 -177.3(2) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C14 C13 C17 C22 -73.8(3) . . . . ?
C12 C13 C17 C22 104.2(3) . . . . ?
C14 C13 C17 C18 107.7(3) . . . . ?
C12 C13 C17 C18 -74.3(3) . . . . ?
C22 C17 C18 C19 -1.5(4) . . . . ?
C13 C17 C18 C19 177.0(2) . . . . ?
C22 C17 C18 C23 178.4(2) . . . . ?
C13 C17 C18 C23 -3.1(4) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C23 C18 C19 C20 -178.5(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C20 N4 -178.4(2) . . . . ?
C24 N4 C20 C21 33.8(3) . . . . ?
C24 N4 C20 C19 -148.1(2) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
N4 C20 C21 C22 177.1(2) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C13 C17 C22 C21 -178.1(2) . . . . ?
C20 N4 C24 C25 -179.5(2) . . . . ?
C29 N5 C25 C26 2.3(4) . . . . ?
Ag3 N5 C25 C26 -156.92(19) . . . . ?
C29 N5 C25 C24 -177.0(2) . . . . ?
Ag3 N5 C25 C24 23.8(3) . . . . ?
N4 C24 C25 N5 -161.6(2) . . . . ?
N4 C24 C25 C26 19.1(3) . . . . ?
N5 C25 C26 C27 0.4(4) . . . . ?
C24 C25 C26 C27 179.6(2) . . . . ?
C25 C26 C27 C28 -2.5(4) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C26 C27 C28 C30 -176.3(3) . . . . ?
C32 N6 C29 N5 -178.3(3) . . . . ?
Ag4 N6 C29 N5 -30.4(4) . . . . ?
C32 N6 C29 C28 0.2(5) . . . . ?
Ag4 N6 C29 C28 148.1(2) . . . . ?
C25 N5 C29 N6 175.7(3) . . . . ?
Ag3 N5 C29 N6 -23.0(3) . . . . ?
C25 N5 C29 C28 -2.9(4) . . . . ?
Ag3 N5 C29 C28 158.4(2) . . . . ?
C27 C28 C29 N6 -177.6(3) . . . . ?
C30 C28 C29 N6 0.7(4) . . . . ?
C27 C28 C29 N5 0.8(4) . . . . ?
C30 C28 C29 N5 179.1(2) . . . . ?
C29 C28 C30 C31 -0.4(4) . . . . ?
C27 C28 C30 C31 177.7(3) . . . . ?
C28 C30 C31 C32 -0.6(5) . . . . ?
C29 N6 C32 C31 -1.3(6) . . . . ?
Ag4 N6 C32 C31 -151.0(3) . . . . ?
C30 C31 C32 N6 1.5(6) . . . . ?
C45 N7 C41 C42 -2.3(4) . . . . ?
Ag4 N7 C41 C42 -173.7(3) . . . . ?
N7 C41 C42 C43 1.2(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C46 -179.2(4) . . . . ?
C42 C43 C44 C45 1.8(5) . . . . ?
C41 N7 C45 N8 -177.1(2) . . . . ?
Ag4 N7 C45 N8 -6.0(3) . . . . ?
C41 N7 C45 C44 3.2(4) . . . . ?
Ag4 N7 C45 C44 174.2(2) . . . . ?
C48 N8 C45 N7 -176.7(3) . . . . ?
Ag3 N8 C45 N7 26.0(3) . . . . ?
C48 N8 C45 C44 3.1(4) . . . . ?
Ag3 N8 C45 C44 -154.3(2) . . . . ?
C46 C44 C45 N7 178.0(3) . . . . ?
C43 C44 C45 N7 -2.9(4) . . . . ?
C46 C44 C45 N8 -1.8(5) . . . . ?
C43 C44 C45 N8 177.3(3) . . . . ?
C43 C44 C46 C47 -179.4(4) . . . . ?
C45 C44 C46 C47 -0.3(6) . . . . ?
C44 C46 C47 C48 1.0(7) . . . . ?
C45 N8 C48 C47 -2.4(5) . . . . ?
Ag3 N8 C48 C47 159.3(3) . . . . ?
C45 N8 C48 C49 179.0(3) . . . . ?
Ag3 N8 C48 C49 -19.3(3) . . . . ?
C46 C47 C48 N8 0.4(6) . . . . ?
C46 C47 C48 C49 179.0(4) . . . . ?
C50 N9 C49 C48 -178.8(3) . . . . ?
Ag3 N9 C49 C48 -3.6(4) . . . . ?
N8 C48 C49 N9 17.2(5) . . . . ?
C47 C48 C49 N9 -161.5(4) . . . . ?
C49 N9 C50 C55 163.8(3) . . . . ?
Ag3 N9 C50 C55 -10.9(3) . . . . ?
C49 N9 C50 C51 -15.5(4) . . . . ?
Ag3 N9 C50 C51 169.83(17) . . . . ?
C55 C50 C51 C52 -1.2(3) . . . . ?
N9 C50 C51 C52 178.1(2) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C50 C51 C52 C56 -178.3(2) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C56 C52 C53 C54 178.8(2) . . . . ?
C51 C52 C53 C57 -179.0(2) . . . . ?
C56 C52 C53 C57 -0.2(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C57 C53 C54 C55 179.2(2) . . . . ?
C53 C54 C55 C50 -0.8(4) . . . . ?
C51 C50 C55 C54 1.4(3) . . . . ?
N9 C50 C55 C54 -178.0(2) . . . . ?
C54 C53 C57 C62 -84.0(3) . . . . ?
C52 C53 C57 C62 95.0(3) . . . . ?
C54 C53 C57 C58 98.4(3) . . . . ?
C52 C53 C57 C58 -82.6(3) . . . . ?
C62 C57 C58 C59 -1.7(3) . . . . ?
C53 C57 C58 C59 175.9(2) . . . . ?
C62 C57 C58 C63 179.7(2) . . . . ?
C53 C57 C58 C63 -2.7(3) . . . . ?
C57 C58 C59 C60 2.5(4) . . . . ?
C63 C58 C59 C60 -178.9(2) . . . . ?
C58 C59 C60 C61 -1.7(4) . . . . ?
C58 C59 C60 N10 -179.4(2) . . . . ?
C64 N10 C60 C61 32.5(4) . . . . ?
C64 N10 C60 C59 -149.9(3) . . . . ?
C59 C60 C61 C62 0.1(4) . . . . ?
N10 C60 C61 C62 177.7(2) . . . . ?
C58 C57 C62 C61 0.1(4) . . . . ?
C53 C57 C62 C61 -177.5(2) . . . . ?
C60 C61 C62 C57 0.7(4) . . . . ?
C60 N10 C64 C65 -176.8(2) . . . . ?
C69 N11 C65 C66 2.4(4) . . . . ?
Ag2 N11 C65 C66 -157.2(2) . . . . ?
C69 N11 C65 C64 -176.3(2) . . . . ?
Ag2 N11 C65 C64 24.1(3) . . . . ?
N10 C64 C65 N11 -174.4(3) . . . . ?
N10 C64 C65 C66 6.9(4) . . . . ?
N11 C65 C66 C67 0.7(5) . . . . ?
C64 C65 C66 C67 179.3(3) . . . . ?
C65 C66 C67 C68 -2.6(5) . . . . ?
C66 C67 C68 C69 1.4(5) . . . . ?
C66 C67 C68 C70 -177.9(3) . . . . ?
C72 N12 C69 N11 179.8(4) . . . . ?
Ag1 N12 C69 N11 -20.3(5) . . . . ?
C72 N12 C69 C68 -2.7(6) . . . . ?
Ag1 N12 C69 C68 157.2(2) . . . . ?
C65 N11 C69 N12 173.7(3) . . . . ?
Ag2 N11 C69 N12 -25.4(4) . . . . ?
C65 N11 C69 C68 -3.7(4) . . . . ?
Ag2 N11 C69 C68 157.1(2) . . . . ?
C67 C68 C69 N12 -175.5(3) . . . . ?
C70 C68 C69 N12 3.9(5) . . . . ?
C67 C68 C69 N11 1.9(5) . . . . ?
C70 C68 C69 N11 -178.8(3) . . . . ?
C67 C68 C70 C71 177.2(4) . . . . ?
C69 C68 C70 C71 -2.1(5) . . . . ?
C68 C70 C71 C72 -0.7(6) . . . . ?
C69 N12 C72 C71 -0.3(7) . . . . ?
Ag1 N12 C72 C71 -162.2(4) . . . . ?
C70 C71 C72 N12 2.1(8) . . . . ?
O1 S1 O2 Ag1 101.63(19) 3_565 . . 2_665 ?
O1 S1 O2 Ag1 -18.37(19) 2_665 . . 2_665 ?
O1 S1 O2 Ag1 -138.37(19) . . . 2_665 ?
O1 S1 O2 Ag1 -18.37(19) 3_565 . . 3_565 ?
O1 S1 O2 Ag1 -138.37(19) 2_665 . . 3_565 ?
O1 S1 O2 Ag1 101.63(19) . . . 3_565 ?
O1 S1 O2 Ag1 -138.37(19) 3_565 . . . ?
O1 S1 O2 Ag1 101.63(19) 2_665 . . . ?
O1 S1 O2 Ag1 -18.37(19) . . . . ?
O4 S2 O3 Ag1 128.89(8) 2_665 . . . ?
O4 S2 O3 Ag1 8.89(8) 3_565 . . . ?
O4 S2 O3 Ag1 -111.11(8) . . . . ?
O4 S2 O3 Ag1 -111.11(8) 2_665 . . 2_665 ?
O4 S2 O3 Ag1 128.89(8) 3_565 . . 2_665 ?
O4 S2 O3 Ag1 8.89(8) . . . 2_665 ?
O4 S2 O3 Ag1 8.89(8) 2_665 . . 3_565 ?
O4 S2 O3 Ag1 -111.11(8) 3_565 . . 3_565 ?
O4 S2 O3 Ag1 128.89(8) . . . 3_565 ?
O4 S2 O4 Ag2 65.74(19) 2_665 . . 2_665 ?
O4 S2 O4 Ag2 -169.11(9) 3_565 . . 2_665 ?
O3 S2 O4 Ag2 -51.68(10) . . . 2_665 ?
O5 S3 O5 Ag3 -160.44(10) 2_665 . . . ?
O5 S3 O5 Ag3 75.52(19) 3_565 . . . ?
O6 S3 O5 Ag3 -42.46(12) . . . . ?
O5 S3 O6 Ag4 -119.58(7) . . . 2_665 ?
O5 S3 O6 Ag4 0.42(7) 2_665 . . 2_665 ?
O5 S3 O6 Ag4 120.42(8) 3_565 . . 2_665 ?
O5 S3 O6 Ag4 120.42(7) . . . 3_565 ?
O5 S3 O6 Ag4 -119.58(7) 2_665 . . 3_565 ?
O5 S3 O6 Ag4 0.42(8) 3_565 . . 3_565 ?
O5 S3 O6 Ag4 0.42(7) . . . . ?
O5 S3 O6 Ag4 120.42(7) 2_665 . . . ?
O5 S3 O6 Ag4 -119.58(8) 3_565 . . . ?
O8 S4 O7 Ag4 -150.0(3) . . . . ?
O8 S4 O7 Ag4 -30.0(3) 3_565 . . . ?
O8 S4 O7 Ag4 90.0(3) 2_665 . . . ?
O8 S4 O7 Ag4 -30.0(3) . . . 2_665 ?
O8 S4 O7 Ag4 90.0(3) 3_565 . . 2_665 ?
O8 S4 O7 Ag4 -150.0(3) 2_665 . . 2_665 ?
O8 S4 O7 Ag4 90.0(3) . . . 3_565 ?
O8 S4 O7 Ag4 -150.0(3) 3_565 . . 3_565 ?
O8 S4 O7 Ag4 -30.0(3) 2_665 . . 3_565 ?
O7' S4 O8' Ag4 -143.9(4) . . . 2_665 ?
O8' S4 O8' Ag4 -14.9(8) 3_565 . . 2_665 ?
O8' S4 O8' Ag4 87.08(16) 2_665 . . 2_665 ?
C52S O1S C51S C50S -171.4(9) . . . . ?
C51S O1S C52S C53S 169.3(11) . . . . ?
