#------------------------------------------------------------------------------
#$Date: 2019-11-02 04:57:38 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/73/4127357.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_4127357
loop_
_publ_author_name
'Carpenter, John P.'
'McTernan, Charlie T.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Anion Pairs Template a Trigonal Prism with Disilver Vertices.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11409
_journal_page_last               11413
_journal_paper_doi               10.1021/jacs.9b05432
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;        
'C270 H180 Ag12 N60, 10(C2 F6 N O4 S2), (C2 H4 O6 S2), 18(C2 H3 N)
1.5(C6 H14 O), 0.5(H2 O)'
;
_chemical_formula_sum            'C337 H260 Ag12 F60 N88 O48 S22'
_chemical_formula_weight         9450.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.6194(3)
_cell_length_b                   32.4028(3)
_cell_length_c                   27.3509(2)
_cell_measurement_reflns_used    49563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4855390342
_cell_measurement_theta_min      1.02984563174
_cell_volume                     38618.8(5)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.12.1-g84e9f68aa-release'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.12.1-g84e9f68aa-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.757-g89e4ddb2-dials-1.12 (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_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.900
_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_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            157325
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         1.034
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.939023710754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.065: AIMLESS, version 0.7.3 : 15/08/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             18952
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3188
_refine_ls_number_reflns         53025
_refine_ls_number_restraints     7391
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32723
_reflns_number_total             53025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05432_si_003.cif
_cod_data_source_block           ctm334
_cod_database_code               4127357
_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   0.964
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.41643(2) 0.51992(2) 0.53096(2) 0.05419(9) Uani 1 1 d . . . . .
Ag2 Ag 0.46840(2) 0.56870(2) 0.56348(2) 0.05084(8) Uani 1 1 d . . . . .
Ag3 Ag 0.73049(2) 0.85720(2) 0.76170(8) 0.0646(3) Uani 0.739(5) 1 d . . P A 1
Ag4 Ag 0.68716(2) 0.79751(2) 0.72489(2) 0.06074(9) Uani 1 1 d . . . . .
Ag5 Ag 0.49079(2) 0.90477(2) 0.41857(2) 0.04837(8) Uani 1 1 d . . . . .
Ag6 Ag 0.50648(2) 0.91270(2) 0.97896(2) 0.04747(8) Uani 1 1 d . . . . .
N1 N 0.73803(10) 0.85869(14) 0.6756(2) 0.0962(15) Uani 1 1 d D U . . .
N2 N 0.71771(8) 0.79450(13) 0.65997(15) 0.0689(9) Uani 1 1 d D U . . .
N3 N 0.68035(7) 0.73060(11) 0.68591(12) 0.0557(8) Uani 1 1 d D U . . .
N4 N 0.47913(7) 0.61534(10) 0.63411(11) 0.0491(7) Uani 1 1 d D U . . .
N5 N 0.43045(7) 0.61541(10) 0.56574(12) 0.0510(7) Uani 1 1 d D U . . .
N6 N 0.40454(8) 0.58376(11) 0.50055(14) 0.0613(8) Uani 1 1 d D U . . .
N7 N 0.61963(8) 0.51476(11) 0.90404(13) 0.0598(8) Uani 1 1 d D U . . .
N8 N 0.62999(8) 0.48403(10) 0.99677(12) 0.0565(8) Uani 1 1 d D U . . .
N9 N 0.61382(8) 0.47753(11) 1.07509(13) 0.0586(8) Uani 1 1 d D U . . .
N10 N 0.59224(7) 0.61440(10) 0.73993(11) 0.0512(7) Uani 1 1 d D U . . .
C1 C 0.75292(16) 0.8918(2) 0.6599(4) 0.139(3) Uani 1 1 d D U . B 1
H1 H 0.754107 0.915436 0.680500 0.166 Uiso 1 1 calc R U . B 1
C2 C 0.76677(19) 0.8937(3) 0.6152(4) 0.154(4) Uani 1 1 d D U . . .
H2 H 0.776610 0.918339 0.605341 0.185 Uiso 1 1 calc R U . B 1
C3 C 0.76607(16) 0.8603(2) 0.5859(3) 0.131(3) Uani 1 1 d D U . . .
H3 H 0.776268 0.860583 0.555951 0.157 Uiso 1 1 calc R U . . .
C4 C 0.75018(12) 0.82519(19) 0.6001(3) 0.0967(17) Uani 1 1 d D U . . .
C5 C 0.73559(10) 0.82616(17) 0.6454(2) 0.0817(13) Uani 1 1 d D U . . .
C6 C 0.74778(12) 0.7883(2) 0.5721(2) 0.0997(17) Uani 1 1 d D U . . .
H6 H 0.757899 0.786025 0.542176 0.120 Uiso 1 1 calc R U . . .
C7 C 0.73079(12) 0.7560(2) 0.5885(2) 0.0908(16) Uani 1 1 d D U . . .
H7 H 0.729360 0.730766 0.570870 0.109 Uiso 1 1 calc R U . . .
C8 C 0.71551(11) 0.76123(17) 0.63239(18) 0.0751(12) Uani 1 1 d D U . . .
C9 C 0.69479(10) 0.72786(16) 0.64709(17) 0.0711(12) Uani 1 1 d D U . . .
H9 H 0.692307 0.704028 0.627069 0.085 Uiso 1 1 calc R U . . .
C10 C 0.65796(8) 0.70066(12) 0.69789(14) 0.0521(8) Uani 1 1 d D U . . .
C11 C 0.65159(9) 0.69680(13) 0.74713(14) 0.0543(9) Uani 1 1 d D U . . .
H11 H 0.662061 0.713608 0.770936 0.065 Uiso 1 1 calc R U . . .
C12 C 0.63006(9) 0.66855(13) 0.76126(14) 0.0542(9) Uani 1 1 d D U . . .
H12 H 0.626135 0.665366 0.794936 0.065 Uiso 1 1 calc R U . . .
C13 C 0.61396(8) 0.64454(12) 0.72613(13) 0.0492(8) Uani 1 1 d D U . . .
C14 C 0.61962(9) 0.65018(12) 0.67691(13) 0.0511(8) Uani 1 1 d D U . . .
H14 H 0.608294 0.634685 0.652786 0.061 Uiso 1 1 calc R U . . .
C15 C 0.64134(9) 0.67784(12) 0.66275(14) 0.0531(8) Uani 1 1 d D U . . .
H15 H 0.645014 0.681378 0.629032 0.064 Uiso 1 1 calc R U . . .
C16 C 0.56288(8) 0.61462(11) 0.71544(12) 0.0474(8) Uani 1 1 d D U . . .
C17 C 0.54852(8) 0.65199(11) 0.70547(13) 0.0478(8) Uani 1 1 d D U . . .
H17 H 0.557840 0.676945 0.716691 0.057 Uiso 1 1 calc R U . . .
C18 C 0.52061(8) 0.65316(11) 0.67922(13) 0.0473(8) Uani 1 1 d D U . . .
H18 H 0.511215 0.679006 0.671872 0.057 Uiso 1 1 calc R U . . .
C19 C 0.50621(8) 0.61689(11) 0.66352(13) 0.0464(7) Uani 1 1 d D U . . .
C20 C 0.52075(9) 0.57948(12) 0.67434(14) 0.0501(8) Uani 1 1 d D U . . .
H20 H 0.511138 0.554463 0.663975 0.060 Uiso 1 1 calc R U . . .
C21 C 0.54885(9) 0.57790(12) 0.69982(13) 0.0498(8) Uani 1 1 d D U . . .
H21 H 0.558486 0.552117 0.706614 0.060 Uiso 1 1 calc R U . . .
C22 C 0.45967(9) 0.64557(12) 0.63377(14) 0.0516(8) Uani 1 1 d D U . . .
H22 H 0.462477 0.667438 0.656678 0.062 Uiso 1 1 calc R U . . .
C23 C 0.43336(9) 0.64646(12) 0.59848(15) 0.0523(8) Uani 1 1 d D U . . .
C24 C 0.41314(9) 0.67984(13) 0.59851(17) 0.0601(10) Uani 1 1 d D U . . .
H24 H 0.415076 0.700297 0.623345 0.072 Uiso 1 1 calc R U . . .
C25 C 0.39053(11) 0.68280(15) 0.56241(19) 0.0721(12) Uani 1 1 d D U . . .
H25 H 0.377091 0.705885 0.561171 0.086 Uiso 1 1 calc R U . . .
C26 C 0.38735(11) 0.65123(14) 0.52705(19) 0.0719(12) Uani 1 1 d D U . . .
C27 C 0.40743(9) 0.61717(12) 0.53146(15) 0.0562(9) Uani 1 1 d D U . . .
C28 C 0.36515(13) 0.65212(17) 0.4879(2) 0.0947(19) Uani 1 1 d D U . . .
H28 H 0.351430 0.674761 0.483860 0.114 Uiso 1 1 calc R U . . .
C29 C 0.36381(14) 0.61939(17) 0.4556(2) 0.0971(19) Uani 1 1 d D U . . .
H29 H 0.349786 0.619719 0.428008 0.117 Uiso 1 1 calc R U . . .
C30 C 0.38348(12) 0.58554(16) 0.4641(2) 0.0798(14) Uani 1 1 d D U . . .
H30 H 0.381581 0.562620 0.442545 0.096 Uiso 1 1 calc R U . . .
C31 C 0.59974(9) 0.58669(12) 0.77844(13) 0.0504(8) Uani 1 1 d D U . . .
C32 C 0.63046(9) 0.57755(14) 0.79158(16) 0.0609(10) Uani 1 1 d D U . . .
H32 H 0.646418 0.588429 0.772879 0.073 Uiso 1 1 calc R U . . .
C33 C 0.63755(10) 0.55285(14) 0.83151(16) 0.0627(10) Uani 1 1 d D U . . .
H33 H 0.658426 0.546920 0.840121 0.075 Uiso 1 1 calc R U . . .
C34 C 0.61441(9) 0.53633(13) 0.85962(14) 0.0566(9) Uani 1 1 d D U . . .
C35 C 0.58422(9) 0.54448(13) 0.84505(14) 0.0545(9) Uani 1 1 d D U . . .
H35 H 0.568300 0.532769 0.863169 0.065 Uiso 1 1 calc R U . . .
C36 C 0.57649(9) 0.56871(12) 0.80566(13) 0.0517(8) Uani 1 1 d D U . . .
H36 H 0.555516 0.573465 0.796557 0.062 Uiso 1 1 calc R U . . .
C37 C 0.64536(11) 0.49667(15) 0.91491(16) 0.0668(11) Uani 1 1 d D U . . .
H37 H 0.660737 0.495193 0.891445 0.080 Uiso 1 1 calc R U . . .
C38 C 0.65090(10) 0.47825(14) 0.96390(16) 0.0644(11) Uani 1 1 d D U . . .
C39 C 0.67865(12) 0.45786(18) 0.97395(18) 0.0802(15) Uani 1 1 d D U . . .
H39 H 0.693358 0.455302 0.949542 0.096 Uiso 1 1 calc R U . . .
C40 C 0.68427(12) 0.44157(19) 1.01986(19) 0.0839(15) Uani 1 1 d D U . . .
H40 H 0.702761 0.426900 1.027201 0.101 Uiso 1 1 calc R U . . .
C41 C 0.66276(11) 0.44660(14) 1.05576(17) 0.0675(11) Uani 1 1 d D U . . .
C42 C 0.63558(9) 0.46890(12) 1.04219(15) 0.0566(9) Uani 1 1 d D U . . .
C43 C 0.66645(12) 0.43264(14) 1.10490(17) 0.0695(11) Uani 1 1 d D U . . .
H43 H 0.683887 0.416736 1.115076 0.083 Uiso 1 1 calc R U . . .
C44 C 0.64508(10) 0.44213(14) 1.13672(18) 0.0665(11) Uani 1 1 d D U . . .
H44 H 0.647457 0.433580 1.169898 0.080 Uiso 1 1 calc R U . . .
C45 C 0.61926(10) 0.46474(15) 1.12068(17) 0.0659(11) Uani 1 1 d D U . . .
H45 H 0.604581 0.471394 1.144085 0.079 Uiso 1 1 calc R U . . .
N11 N 0.45393(8) 0.94909(10) 0.32321(11) 0.0539(7) Uani 1 1 d D U . . .
N12 N 0.48051(8) 0.88830(10) 0.33489(11) 0.0522(7) Uani 1 1 d D U . . .
N13 N 0.51633(8) 0.84050(10) 0.39704(11) 0.0548(7) Uani 1 1 d D U . . .
N14 N 0.52181(7) 0.58261(10) 0.55162(11) 0.0494(7) Uani 1 1 d D U . . .
N15 N 0.49311(7) 0.50718(9) 0.55879(11) 0.0490(7) Uani 1 1 d D U . . .
N16 N 0.44863(8) 0.46830(10) 0.55584(12) 0.0554(7) Uani 1 1 d D U . . .
N17 N 0.63150(7) 0.79752(10) 0.72025(11) 0.0497(7) Uani 1 1 d D U . . .
N18 N 0.66979(8) 0.81374(11) 0.79944(13) 0.0612(8) Uani 1 1 d D U . . .
N19 N 0.71853(10) 0.82934(14) 0.82885(18) 0.0863(13) Uani 1 1 d D U . . .
N20 N 0.56815(8) 0.74413(9) 0.54897(11) 0.0513(7) Uani 1 1 d D U . . .
C51 C 0.43139(11) 0.96965(13) 0.30022(15) 0.0617(10) Uani 1 1 d D U . . .
H51 H 0.427418 0.996934 0.310983 0.074 Uiso 1 1 calc R U . . .
C52 C 0.41284(11) 0.95407(13) 0.26096(15) 0.0641(11) Uani 1 1 d D U . . .
H52 H 0.396925 0.970462 0.246176 0.077 Uiso 1 1 calc R U . . .
C53 C 0.41804(11) 0.91538(13) 0.24464(15) 0.0644(11) Uani 1 1 d D U . . .
H53 H 0.405925 0.904251 0.218079 0.077 Uiso 1 1 calc R U . . .
C54 C 0.44197(10) 0.89160(12) 0.26793(13) 0.0551(9) Uani 1 1 d D U . . .
C55 C 0.45900(9) 0.90999(12) 0.30756(13) 0.0523(8) Uani 1 1 d D U . . .
C56 C 0.44886(11) 0.85013(13) 0.25569(14) 0.0645(11) Uani 1 1 d D U . . .
H56 H 0.438548 0.837082 0.228533 0.077 Uiso 1 1 calc R U . . .
C57 C 0.47033(12) 0.82947(14) 0.28331(14) 0.0674(11) Uani 1 1 d D U . . .
H57 H 0.475169 0.801662 0.275819 0.081 Uiso 1 1 calc R U . . .
C58 C 0.48538(11) 0.84945(13) 0.32308(14) 0.0604(10) Uani 1 1 d D U . . .
C59 C 0.50710(11) 0.82568(14) 0.35544(14) 0.0634(11) Uani 1 1 d D U . . .
H59 H 0.514196 0.799439 0.345346 0.076 Uiso 1 1 calc R U . . .
C60 C 0.53397(9) 0.81574(12) 0.43109(13) 0.0534(9) Uani 1 1 d D U . . .
C61 C 0.54014(9) 0.83387(13) 0.47668(13) 0.0531(8) Uani 1 1 d D U . . .
H61 H 0.535496 0.862216 0.481264 0.064 Uiso 1 1 calc R U . . .
C62 C 0.55282(9) 0.81147(12) 0.51506(13) 0.0508(8) Uani 1 1 d D U . . .
H62 H 0.557071 0.824502 0.545735 0.061 Uiso 1 1 calc R U . . .
C63 C 0.55949(9) 0.76989(12) 0.50940(13) 0.0506(8) Uani 1 1 d D U . . .
C64 C 0.55644(11) 0.75310(13) 0.46180(14) 0.0615(10) Uani 1 1 d D U . . .
H64 H 0.563363 0.725807 0.456020 0.074 Uiso 1 1 calc R U . . .
C65 C 0.54364(11) 0.77571(13) 0.42391(14) 0.0618(10) Uani 1 1 d D U . . .
H65 H 0.541370 0.763726 0.392252 0.074 Uiso 1 1 calc R U . . .
C66 C 0.55668(8) 0.70325(12) 0.54915(13) 0.0491(8) Uani 1 1 d D U . . .
C67 C 0.52589(9) 0.69517(12) 0.53782(14) 0.0542(9) Uani 1 1 d D U . . .
H67 H 0.512155 0.717090 0.529567 0.065 Uiso 1 1 calc R U . . .
C68 C 0.51545(9) 0.65483(12) 0.53869(14) 0.0529(8) Uani 1 1 d D U . . .
H68 H 0.494438 0.649254 0.530708 0.063 Uiso 1 1 calc R U . . .
C69 C 0.53504(8) 0.62248(11) 0.55097(13) 0.0482(8) Uani 1 1 d D U . . .
C70 C 0.56594(9) 0.63072(12) 0.56205(14) 0.0515(8) Uani 1 1 d D U . . .
H70 H 0.579661 0.608766 0.570261 0.062 Uiso 1 1 calc R U . . .
C71 C 0.57656(9) 0.67078(12) 0.56108(14) 0.0516(8) Uani 1 1 d D U . . .
H71 H 0.597640 0.676290 0.568616 0.062 Uiso 1 1 calc R U . . .
C72 C 0.53794(9) 0.55018(11) 0.55842(13) 0.0489(8) Uani 1 1 d D U . . .
H72 H 0.559660 0.552470 0.561103 0.059 Uiso 1 1 calc R U . . .
C73 C 0.52381(9) 0.50971(12) 0.56217(14) 0.0525(8) Uani 1 1 d D U . . .
C74 C 0.54243(10) 0.47495(12) 0.56832(16) 0.0584(9) Uani 1 1 d D U . . .
H74 H 0.564120 0.477895 0.570202 0.070 Uiso 1 1 calc R U . . .
C75 C 0.52968(10) 0.43701(13) 0.57162(17) 0.0634(10) Uani 1 1 d D U . . .
H75 H 0.542302 0.413291 0.575986 0.076 Uiso 1 1 calc R U . . .
C76 C 0.49767(10) 0.43312(12) 0.56854(16) 0.0597(9) Uani 1 1 d D U . . .
C77 C 0.48004(9) 0.46960(12) 0.56152(13) 0.0510(8) Uani 1 1 d D U . . .
C78 C 0.48206(11) 0.39579(14) 0.57282(18) 0.0669(11) Uani 1 1 d D U . . .
H78 H 0.493225 0.370933 0.578393 0.080 Uiso 1 1 calc R U . . .
C79 C 0.45090(11) 0.39495(14) 0.56902(18) 0.0684(11) Uani 1 1 d D U . . .
H79 H 0.440044 0.369768 0.572350 0.082 Uiso 1 1 calc R U . . .
C80 C 0.43521(11) 0.43190(13) 0.56011(16) 0.0612(10) Uani 1 1 d D U . . .
H80 H 0.413447 0.430874 0.556905 0.073 Uiso 1 1 calc R U . . .
C81 C 0.58288(8) 0.75926(11) 0.59226(13) 0.0475(8) Uani 1 1 d D U . . .
C82 C 0.60778(9) 0.78632(12) 0.59066(14) 0.0518(8) Uani 1 1 d D U . . .
H82 H 0.614141 0.796320 0.560081 0.062 Uiso 1 1 calc R U . . .
C83 C 0.62303(9) 0.79845(12) 0.63321(13) 0.0513(8) Uani 1 1 d D U . . .
H83 H 0.640587 0.815669 0.631714 0.062 Uiso 1 1 calc R U . . .
C84 C 0.61304(8) 0.78577(12) 0.67895(13) 0.0482(8) Uani 1 1 d D U . . .
C85 C 0.58786(8) 0.75998(12) 0.68090(13) 0.0506(8) Uani 1 1 d D U . . .
H85 H 0.580860 0.751242 0.711629 0.061 Uiso 1 1 calc R U . . .
C86 C 0.57283(8) 0.74689(12) 0.63784(13) 0.0504(8) Uani 1 1 d D U . . .
H86 H 0.555484 0.729288 0.639357 0.060 Uiso 1 1 calc R U . . .
C87 C 0.62009(9) 0.79902(12) 0.76276(14) 0.0522(8) Uani 1 1 d D U . . .
H87 H 0.598858 0.793916 0.766325 0.063 Uiso 1 1 calc R U . . .
C88 C 0.64013(9) 0.80867(13) 0.80564(15) 0.0590(9) Uani 1 1 d D U . . .
C89 C 0.62691(12) 0.81042(16) 0.85253(16) 0.0709(12) Uani 1 1 d D U . . .
H89 H 0.605465 0.806895 0.855626 0.085 Uiso 1 1 calc R U . . .
C90 C 0.64588(14) 0.8173(2) 0.8926(2) 0.0916(16) Uani 1 1 d D U . . .
H90 H 0.637846 0.817795 0.924317 0.110 Uiso 1 1 calc R U . . .
C91 C 0.67711(14) 0.8235(2) 0.88691(19) 0.0922(16) Uani 1 1 d D U . . .
C92 C 0.68873(11) 0.82207(16) 0.83889(19) 0.0792(13) Uani 1 1 d D U . . .
C93 C 0.69902(17) 0.8318(3) 0.9261(3) 0.132(3) Uani 1 1 d D U . . .
H93 H 0.692717 0.833460 0.958893 0.158 Uiso 1 1 calc R U . . .
C94 C 0.72831(18) 0.8371(3) 0.9162(3) 0.140(3) Uani 1 1 d D U . . .
H94 H 0.743135 0.841677 0.942168 0.168 Uiso 1 1 calc R U . . .
C95 C 0.73750(15) 0.8361(2) 0.8677(3) 0.114(2) Uani 1 1 d D U . . .
H95 H 0.758589 0.840597 0.862147 0.137 Uiso 1 1 calc R U . . .
N21 N 0.55678(7) 0.88037(9) 1.06019(11) 0.0490(7) Uani 1 1 d D U . . .
N22 N 0.53474(7) 0.85486(9) 0.98814(10) 0.0467(6) Uani 1 1 d D U . . .
N23 N 0.49283(7) 0.86517(9) 0.91129(10) 0.0445(6) Uani 1 1 d D U . . .
N24 N 0.29510(16) 0.9225(3) 0.7211(3) 0.0582(18) Uani 0.586(4) 1 d D U P C 1
N25 N 0.23461(13) 0.9084(2) 0.7061(3) 0.0715(16) Uani 0.586(4) 1 d D U P C 1
N26 N 0.19513(18) 0.8643(3) 0.7190(4) 0.094(2) Uani 0.586(4) 1 d D U P C 1
N27 N 0.49280(7) 0.96176(9) 0.58543(10) 0.0438(6) Uani 1 1 d D U . . .
N28 N 0.52777(7) 0.96319(9) 0.50445(10) 0.0430(6) Uani 1 1 d D U . . .
N29 N 0.53570(7) 0.94044(9) 0.42591(10) 0.0459(6) Uani 1 1 d D U . . .
N30 N 0.42314(7) 0.92315(10) 0.74720(11) 0.0494(7) Uani 1 1 d D U . . .
C101 C 0.58013(9) 0.88042(13) 1.09276(15) 0.0558(9) Uani 1 1 d D U . . .
H101 H 0.580776 0.901201 1.117286 0.067 Uiso 1 1 calc R U . . .
C102 C 0.60408(10) 0.85125(14) 1.09295(16) 0.0657(11) Uani 1 1 d D U . . .
H102 H 0.620310 0.852460 1.117255 0.079 Uiso 1 1 calc R U . . .
C103 C 0.60377(11) 0.82148(14) 1.05818(16) 0.0672(11) Uani 1 1 d D U . . .
H103 H 0.619519 0.801215 1.058348 0.081 Uiso 1 1 calc R U . . .
C104 C 0.58014(9) 0.82082(12) 1.02212(15) 0.0557(9) Uani 1 1 d D U . . .
C105 C 0.55712(9) 0.85153(12) 1.02332(13) 0.0503(8) Uani 1 1 d D U . . .
C106 C 0.57735(10) 0.79138(13) 0.98392(15) 0.0593(10) Uani 1 1 d D U . . .
H106 H 0.591705 0.769426 0.982329 0.071 Uiso 1 1 calc R U . . .
C107 C 0.55401(10) 0.79471(12) 0.94956(15) 0.0564(9) Uani 1 1 d D U . . .
H107 H 0.551842 0.774934 0.923992 0.068 Uiso 1 1 calc R U . . .
C108 C 0.53323(9) 0.82734(11) 0.95200(13) 0.0482(8) Uani 1 1 d D U . . .
C109 C 0.51022(9) 0.83369(12) 0.91132(13) 0.0485(8) Uani 1 1 d D U . . .
H109 H 0.508435 0.814299 0.885291 0.058 Uiso 1 1 calc R U . . .
C110 C 0.47407(8) 0.87537(11) 0.86936(12) 0.0453(7) Uani 1 1 d D U . . .
C111 C 0.48172(9) 0.86573(12) 0.82211(13) 0.0501(8) Uani 1 1 d D U . . .
H111 H 0.499138 0.848966 0.816888 0.060 Uiso 1 1 calc R U . . .
C112 C 0.46413(9) 0.88040(12) 0.78242(13) 0.0500(8) Uani 1 1 d D U . . .
H112 H 0.469103 0.872665 0.750220 0.060 Uiso 1 1 calc R U . . .
C113 C 0.43925(8) 0.90632(11) 0.78918(12) 0.0467(8) Uani 1 1 d D U . . .
C114 C 0.43107(8) 0.91542(11) 0.83646(13) 0.0458(7) Uani 1 1 d D U . . .
H114 H 0.413589 0.932091 0.841556 0.055 Uiso 1 1 calc R U . . .
C115 C 0.44835(8) 0.90023(11) 0.87622(13) 0.0464(7) Uani 1 1 d D U . . .
H115 H 0.442702 0.906746 0.908465 0.056 Uiso 1 1 calc R U . . .
C116 C 0.39080(8) 0.92416(11) 0.74314(13) 0.0491(8) Uani 1 1 d D U . . .
C117 C 0.37269(9) 0.89988(12) 0.77273(15) 0.0547(9) Uani 1 1 d D U . . .
H117 H 0.382208 0.882791 0.797214 0.066 Uiso 1 1 calc R U . . .
C118 C 0.34140(9) 0.90052(13) 0.76672(17) 0.0603(10) Uani 1 1 d D U . . .
H118 H 0.329451 0.882810 0.785963 0.072 Uiso 1 1 calc R U . . .
C119 C 0.32685(10) 0.92678(14) 0.7328(2) 0.0745(13) Uani 1 1 d D U . . .
C120 C 0.34464(10) 0.95097(15) 0.7038(2) 0.0731(12) Uani 1 1 d D U . . .
H120 H 0.334835 0.968312 0.679870 0.088 Uiso 1 1 calc R U . . .
C121 C 0.37603(10) 0.95077(13) 0.70856(16) 0.0605(10) Uani 1 1 d D U . . .
H121 H 0.387768 0.968337 0.688814 0.073 Uiso 1 1 calc R U . . .
C122 C 0.27873(17) 0.9509(3) 0.6987(4) 0.078(2) Uani 0.586(4) 1 d D U P C 1
H122 H 0.287881 0.975476 0.687229 0.093 Uiso 0.586(4) 1 calc R U P C 1
C123 C 0.24556(17) 0.9436(3) 0.6918(4) 0.0830(18) Uani 0.586(4) 1 d D U P C 1
C124 C 0.2269(2) 0.9750(3) 0.6727(4) 0.101(2) Uani 0.586(4) 1 d D U P C 1
H124 H 0.235433 1.000898 0.664153 0.122 Uiso 0.586(4) 1 calc R U P C 1
C125 C 0.1962(2) 0.9679(3) 0.6664(5) 0.114(2) Uani 0.586(4) 1 d D U P C 1
H125 H 0.183274 0.988676 0.652286 0.137 Uiso 0.586(4) 1 calc R U P C 1
C126 C 0.1834(2) 0.9301(3) 0.6805(4) 0.102(2) Uani 0.586(4) 1 d D U P C 1
C127 C 0.20435(17) 0.9013(3) 0.7019(4) 0.087(2) Uani 0.586(4) 1 d D U P C 1
C128 C 0.1522(2) 0.9184(4) 0.6772(5) 0.118(2) Uani 0.586(4) 1 d D U P C 1
H128 H 0.137535 0.937360 0.663733 0.141 Uiso 0.586(4) 1 calc R U P C 1
C129 C 0.1427(3) 0.8813(4) 0.6925(5) 0.123(3) Uani 0.586(4) 1 d D U P C 1
H129 H 0.121838 0.872991 0.688792 0.147 Uiso 0.586(4) 1 calc R U P C 1
C130 C 0.1652(2) 0.8557(4) 0.7141(5) 0.114(3) Uani 0.586(4) 1 d D U P C 1
H130 H 0.158616 0.829861 0.726423 0.137 Uiso 0.586(4) 1 calc R U P C 1
C131 C 0.44038(8) 0.93387(11) 0.70630(12) 0.0469(8) Uani 1 1 d D U . . .
C132 C 0.46498(8) 0.96130(12) 0.71179(13) 0.0498(8) Uani 1 1 d D U . . .
H132 H 0.469831 0.972987 0.743039 0.060 Uiso 1 1 calc R U . . .
C133 C 0.48208(9) 0.97159(12) 0.67350(13) 0.0489(8) Uani 1 1 d D U . . .
H133 H 0.498667 0.990378 0.678246 0.059 Uiso 1 1 calc R U . . .
C134 C 0.47561(8) 0.95494(11) 0.62726(12) 0.0470(8) Uani 1 1 d D U . . .
C135 C 0.45068(9) 0.92807(11) 0.62080(13) 0.0481(8) Uani 1 1 d D U . . .
H135 H 0.445528 0.917151 0.589256 0.058 Uiso 1 1 calc R U . . .
C136 C 0.43339(9) 0.91725(12) 0.66033(13) 0.0520(8) Uani 1 1 d D U . . .
H136 H 0.416776 0.898465 0.655897 0.062 Uiso 1 1 calc R U . . .
C137 C 0.51635(8) 0.98534(11) 0.58571(12) 0.0473(8) Uani 1 1 d D U . . .
H137 H 0.521860 1.001304 0.613890 0.057 Uiso 1 1 calc R U . . .
C138 C 0.53476(8) 0.98754(11) 0.54224(13) 0.0474(8) Uani 1 1 d D U . . .
C139 C 0.56044(9) 1.01464(12) 0.54306(14) 0.0523(8) Uani 1 1 d D U . . .
H139 H 0.564842 1.032029 0.570446 0.063 Uiso 1 1 calc R U . . .
C140 C 0.57860(10) 1.01518(13) 0.50374(15) 0.0586(9) Uani 1 1 d D U . . .
H140 H 0.596128 1.032587 0.503827 0.070 Uiso 1 1 calc R U . . .
C141 C 0.57141(9) 0.99024(12) 0.46365(13) 0.0512(8) Uani 1 1 d D U . . .
C142 C 0.54517(8) 0.96463(11) 0.46463(12) 0.0459(7) Uani 1 1 d D U . . .
C143 C 0.58940(9) 0.98723(13) 0.42128(15) 0.0577(9) Uani 1 1 d D U . . .
H143 H 0.607502 1.003321 0.419260 0.069 Uiso 1 1 calc R U . . .
C144 C 0.58087(10) 0.96188(13) 0.38450(15) 0.0569(9) Uani 1 1 d D U . . .
H144 H 0.593117 0.959260 0.356807 0.068 Uiso 1 1 calc R U . . .
C145 C 0.55335(9) 0.93902(13) 0.38740(14) 0.0543(9) Uani 1 1 d D U . . .
H145 H 0.547170 0.921825 0.360604 0.065 Uiso 1 1 calc R U . . .
N34 N 0.2932(2) 0.9256(4) 0.7423(4) 0.053(2) Uani 0.414(4) 1 d D U P C 2
N35 N 0.2311(2) 0.9159(3) 0.7363(4) 0.074(2) Uiso 0.414(4) 1 d D U P C 2
N36 N 0.1912(3) 0.8728(4) 0.7449(6) 0.099(3) Uiso 0.414(4) 1 d D U P C 2
C222 C 0.2762(2) 0.9568(4) 0.7298(5) 0.066(3) Uiso 0.414(4) 1 d D U P C 2
H222 H 0.285451 0.982058 0.720850 0.080 Uiso 0.414(4) 1 calc R U P C 2
C223 C 0.2427(2) 0.9535(3) 0.7292(5) 0.078(2) Uiso 0.414(4) 1 d D U P C 2
C224 C 0.2253(3) 0.9894(4) 0.7239(5) 0.088(3) Uiso 0.414(4) 1 d D U P C 2
H224 H 0.234808 1.015245 0.718090 0.106 Uiso 0.414(4) 1 calc R U P C 2
C225 C 0.1937(3) 0.9864(4) 0.7273(6) 0.105(3) Uiso 0.414(4) 1 d D U P C 2
H225 H 0.181042 1.010158 0.723641 0.125 Uiso 0.414(4) 1 calc R U P C 2
C226 C 0.1808(3) 0.9469(4) 0.7365(5) 0.100(3) Uiso 0.414(4) 1 d D U P C 2
C227 C 0.2009(2) 0.9132(4) 0.7395(5) 0.091(3) Uiso 0.414(4) 1 d D U P C 2
C228 C 0.1490(3) 0.9398(5) 0.7401(6) 0.122(4) Uiso 0.414(4) 1 d D U P C 2
H228 H 0.135220 0.962415 0.741437 0.146 Uiso 0.414(4) 1 calc R U P C 2
C229 C 0.1381(4) 0.9000(5) 0.7416(7) 0.128(3) Uiso 0.414(4) 1 d D U P C 2
H229 H 0.116706 0.894366 0.740305 0.153 Uiso 0.414(4) 1 calc R U P C 2
C230 C 0.1601(3) 0.8677(5) 0.7451(7) 0.121(4) Uiso 0.414(4) 1 d D U P C 2
H230 H 0.152605 0.840318 0.747801 0.145 Uiso 0.414(4) 1 calc R U P C 2
Ag3' Ag 0.73387(5) 0.86009(6) 0.74198(14) 0.0543(5) Uiso 0.261(5) 1 d . . P A 2
S1 S 0.53754(2) 0.75915(3) 0.80599(3) 0.0487(2) Uani 1 1 d . U . . .
O1 O 0.54956(8) 0.80007(9) 0.81046(13) 0.0747(9) Uani 1 1 d . U . . .
O2 O 0.51858(6) 0.74787(9) 0.84627(9) 0.0545(6) Uani 1 1 d . U . . .
O3 O 0.56093(8) 0.72923(9) 0.79640(12) 0.0713(9) Uani 1 1 d . U . . .
C201 C 0.51259(17) 0.7742(3) 0.7533(3) 0.0493(16) Uani 0.5 1 d . U P . .
H20A H 0.504792 0.802545 0.758299 0.059 Uiso 0.5 1 calc R U P . .
H20B H 0.524562 0.774291 0.723377 0.059 Uiso 0.5 1 calc R U P . .
C202 C 0.48584(16) 0.7448(3) 0.7466(3) 0.0443(15) Uani 0.5 1 d . U P . .
H20C H 0.473430 0.745367 0.775988 0.053 Uiso 0.5 1 calc R U P . .
H20D H 0.493574 0.716342 0.742433 0.053 Uiso 0.5 1 calc R U P . .
S1A S 0.36939(15) 0.35100(17) 0.5605(2) 0.0726(12) Uani 0.487(5) 1 d D U P D 1
S2A S 0.3289(2) 0.3183(2) 0.4971(3) 0.0846(17) Uani 0.487(5) 1 d D U P D 1
F1A F 0.3535(4) 0.3383(5) 0.6482(7) 0.122(4) Uani 0.487(5) 1 d D U P D 1
F2A F 0.33804(16) 0.3963(2) 0.6154(3) 0.102(2) Uani 0.487(5) 1 d D U P D 1
F3A F 0.38534(18) 0.3877(3) 0.6366(3) 0.112(2) Uani 0.487(5) 1 d D U P D 1
F4A F 0.3224(4) 0.2478(5) 0.5387(5) 0.123(4) Uani 0.487(5) 1 d D U P D 1
F5A F 0.3322(3) 0.2449(4) 0.4621(4) 0.125(4) Uani 0.487(5) 1 d D U P D 1
F6A F 0.3682(3) 0.2582(5) 0.5152(5) 0.102(3) Uani 0.487(5) 1 d D U P D 1
O1A O 0.37494(17) 0.3852(2) 0.5275(3) 0.083(2) Uani 0.487(5) 1 d D U P D 1
O2A O 0.3929(3) 0.3220(4) 0.5670(6) 0.095(4) Uani 0.487(5) 1 d D U P D 1
O3A O 0.3495(2) 0.3316(3) 0.4628(4) 0.088(3) Uani 0.487(5) 1 d D U P D 1
O4A O 0.2963(3) 0.3181(6) 0.4881(9) 0.105(5) Uani 0.487(5) 1 d D U P D 1
N1A N 0.3351(4) 0.3322(7) 0.5519(6) 0.084(3) Uani 0.487(5) 1 d D U P D 1
C1A C 0.3600(2) 0.3694(4) 0.6191(4) 0.086(2) Uani 0.487(5) 1 d D U P D 1
C2A C 0.3389(3) 0.2635(4) 0.5044(5) 0.089(3) Uani 0.487(5) 1 d D U P D 1
O2F O 0.3677(2) 0.3944(2) 0.5895(3) 0.096(2) Uani 0.513(5) 1 d D U P D 2
F2F F 0.3679(3) 0.2834(3) 0.6230(3) 0.149(4) Uani 0.513(5) 1 d D U P D 2
F1F F 0.3956(3) 0.3316(3) 0.6564(4) 0.170(4) Uani 0.513(5) 1 d D U P D 2
S1F S 0.3666(2) 0.3515(3) 0.5748(3) 0.123(3) Uani 0.513(5) 1 d D U P D 2
O1F O 0.3946(3) 0.3369(4) 0.5487(5) 0.106(4) Uani 0.513(5) 1 d D U P D 2
C1F C 0.3697(5) 0.3235(6) 0.6302(6) 0.122(4) Uani 0.513(5) 1 d D U P D 2
S2F S 0.33193(18) 0.3045(2) 0.5005(3) 0.0812(16) Uani 0.513(5) 1 d D U P D 2
O3F O 0.3518(2) 0.3059(4) 0.4610(4) 0.103(3) Uani 0.513(5) 1 d D U P D 2
F4F F 0.3290(3) 0.2250(4) 0.4861(4) 0.125(4) Uani 0.513(5) 1 d D U P D 2
F6F F 0.3665(3) 0.2454(5) 0.5325(6) 0.113(4) Uani 0.513(5) 1 d D U P D 2
C2F C 0.3375(4) 0.2515(5) 0.5230(6) 0.092(3) Uani 0.513(5) 1 d D U P D 2
O4F O 0.2998(3) 0.3051(6) 0.4876(8) 0.097(4) Uani 0.513(5) 1 d D U P D 2
F3F F 0.3450(4) 0.3357(6) 0.6562(6) 0.159(5) Uani 0.513(5) 1 d D U P D 2
N1F N 0.3379(4) 0.3355(6) 0.5442(6) 0.080(3) Uani 0.513(5) 1 d D U P D 2
F5F F 0.3207(4) 0.2448(5) 0.5599(4) 0.112(3) Uani 0.513(5) 1 d D U P D 2
S1B S 0.36481(11) 0.06320(15) 0.45505(18) 0.0954(13) Uani 0.725(5) 1 d D U P E
1
S2B S 0.35860(8) -0.00578(12) 0.39614(12) 0.0834(8) Uani 0.725(5) 1 d D U P E 1
F1B F 0.3392(3) 0.1062(4) 0.3842(3) 0.123(4) Uani 0.725(5) 1 d D U P E 1
F2B F 0.30855(10) 0.0888(2) 0.4406(2) 0.0975(16) Uani 0.725(5) 1 d D U P E 1
F3B F 0.34330(16) 0.13531(15) 0.45436(17) 0.0978(16) Uani 0.725(5) 1 d D U P E
1
F4B F 0.32418(16) -0.0320(2) 0.3200(3) 0.144(2) Uani 0.725(5) 1 d D U P E 1
F5B F 0.30264(16) -0.0301(3) 0.3896(4) 0.172(3) Uani 0.725(5) 1 d D U P E 1
F6B F 0.31125(16) 0.0259(2) 0.3461(3) 0.137(3) Uani 0.725(5) 1 d D U P E 1
O1B O 0.35898(13) 0.0610(2) 0.5074(2) 0.0975(18) Uani 0.725(5) 1 d D U P E 1
O2B O 0.39426(12) 0.0736(2) 0.4467(3) 0.103(2) Uani 0.725(5) 1 d D U P E 1
O3B O 0.3706(2) -0.0443(2) 0.4033(4) 0.121(3) Uani 0.725(5) 1 d D U P E 1
O4B O 0.37615(15) 0.0203(2) 0.3571(3) 0.117(2) Uani 0.725(5) 1 d D U P E 1
N1B N 0.35166(16) 0.0186(2) 0.4412(3) 0.0993(19) Uani 0.725(5) 1 d D U P E 1
C1B C 0.33808(19) 0.0996(3) 0.4320(3) 0.0816(19) Uani 0.725(5) 1 d D U P E 1
C2B C 0.3238(2) -0.0089(4) 0.3565(4) 0.130(3) Uani 0.725(5) 1 d D U P E 1
N1J N 0.3708(3) 0.0341(4) 0.4039(5) 0.070(3) Uiso 0.275(5) 1 d D U P E 2
F6J F 0.3285(4) -0.0163(5) 0.4318(6) 0.128(4) Uiso 0.275(5) 1 d D U P E 2
O1J O 0.3551(4) 0.0354(6) 0.4906(6) 0.106(5) Uiso 0.275(5) 1 d D U P E 2
F1J F 0.3082(4) 0.0693(6) 0.4251(8) 0.123(7) Uiso 0.275(5) 1 d D U P E 2
O2J O 0.3867(5) 0.0960(6) 0.4460(8) 0.118(6) Uiso 0.275(5) 1 d D U P E 2
S1J S 0.3658(3) 0.0562(4) 0.4549(4) 0.087(3) Uani 0.275(5) 1 d D U P E 2
O3J O 0.3778(5) -0.0403(6) 0.3877(8) 0.093(6) Uiso 0.275(5) 1 d D U P E 2
F5J F 0.3165(5) -0.0442(6) 0.3489(9) 0.149(7) Uiso 0.275(5) 1 d D U P E 2
S2J S 0.3605(3) -0.0049(5) 0.3770(4) 0.123(3) Uani 0.275(5) 1 d D U P E 2
O4J O 0.3570(3) 0.0038(5) 0.3111(5) 0.092(4) Uiso 0.275(5) 1 d D U P E 2
F4J F 0.3061(6) 0.0238(8) 0.3702(10) 0.176(9) Uiso 0.275(5) 1 d D U P E 2
F3J F 0.3281(5) 0.1227(6) 0.4599(8) 0.140(7) Uiso 0.275(5) 1 d D U P E 2
F2J F 0.3406(8) 0.1022(12) 0.3877(10) 0.124(9) Uiso 0.275(5) 1 d D U P E 2
C1J C 0.3318(5) 0.0913(7) 0.4331(10) 0.099(5) Uiso 0.275(5) 1 d D U P E 2
C2J C 0.3200(5) -0.0125(8) 0.3800(9) 0.129(5) Uiso 0.275(5) 1 d D U P E 2
S1C S 0.25800(17) 0.1253(3) 0.6048(4) 0.109(3) Uani 0.379(3) 1 d D U P F 1
S2C S 0.29175(15) 0.0733(2) 0.6762(2) 0.0785(16) Uani 0.379(3) 1 d D U P F 1
F1C F 0.3038(4) 0.1776(5) 0.6052(6) 0.155(6) Uiso 0.379(3) 1 d D U P F 1
F2C F 0.3048(3) 0.1348(4) 0.5453(4) 0.115(3) Uiso 0.379(3) 1 d D U P F 1
F3C F 0.2711(3) 0.1842(4) 0.5423(5) 0.133(4) Uiso 0.379(3) 1 d D U P F 1
F4C F 0.3408(3) 0.0817(5) 0.6281(4) 0.136(5) Uiso 0.379(3) 1 d D U P F 1
F5C F 0.3483(3) 0.0597(4) 0.7032(5) 0.117(4) Uiso 0.379(3) 1 d D U P F 1
F6C F 0.3411(3) 0.1188(4) 0.6975(5) 0.146(5) Uiso 0.379(3) 1 d D U P F 1
O1C O 0.2390(3) 0.1565(4) 0.6220(5) 0.080(3) Uiso 0.379(3) 1 d D U P F 1
O2C O 0.2457(3) 0.0874(5) 0.5868(6) 0.119(4) Uiso 0.379(3) 1 d D U P F 1
O3C O 0.2876(4) 0.0735(5) 0.7285(4) 0.111(5) Uiso 0.379(3) 1 d D U P F 1
O4C O 0.2857(3) 0.0369(3) 0.6490(4) 0.099(3) Uiso 0.379(3) 1 d D U P F 1
N1C N 0.2760(3) 0.1153(3) 0.6570(4) 0.079(3) Uiso 0.379(3) 1 d D U P F 1
C1C C 0.2853(4) 0.1564(5) 0.5714(7) 0.130(8) Uiso 0.379(3) 1 d D U P F 1
C2C C 0.3332(2) 0.0846(4) 0.6739(5) 0.113(7) Uiso 0.379(3) 1 d D U P F 1
S2I S 0.31803(18) 0.0769(2) 0.6593(2) 0.1140(19) Uani 0.336(3) 1 d D U P G 2
O3I O 0.3067(6) 0.0412(6) 0.6364(8) 0.165(7) Uiso 0.336(3) 1 d D U P G 2
F5I F 0.3096(6) 0.1028(7) 0.7484(9) 0.228(10) Uiso 0.336(3) 1 d D U P G 2
O4I O 0.3420(3) 0.1037(5) 0.6353(6) 0.084(3) Uiso 0.336(3) 1 d D U P G 2
F4I F 0.3253(6) 0.0384(8) 0.7427(10) 0.274(13) Uiso 0.336(3) 1 d D U P G 2
F6I F 0.2807(4) 0.0585(6) 0.7209(7) 0.132(6) Uiso 0.336(3) 1 d D U P G 2
C2I C 0.3106(6) 0.0704(8) 0.7213(7) 0.155(8) Uiso 0.336(3) 1 d D U P G 2
F3I F 0.2580(2) 0.1190(4) 0.5172(4) 0.100(3) Uiso 0.336(3) 1 d D U P G 2
S1I S 0.2617(3) 0.1104(3) 0.6117(3) 0.094(3) Uani 0.336(3) 1 d D U P G 2
F2I F 0.2865(5) 0.1624(5) 0.5552(8) 0.156(7) Uiso 0.336(3) 1 d D U P G 2
O1I O 0.2345(3) 0.1384(5) 0.6121(5) 0.098(4) Uiso 0.336(3) 1 d D U P G 2
C1I C 0.2784(3) 0.1237(5) 0.5555(5) 0.074(4) Uiso 0.336(3) 1 d D U P G 2
F1I F 0.3004(3) 0.0971(4) 0.5437(5) 0.102(4) Uiso 0.336(3) 1 d D U P G 2
O2I O 0.2498(3) 0.0699(4) 0.6043(6) 0.104(4) Uiso 0.336(3) 1 d D U P G 2
N1I N 0.2898(4) 0.1153(5) 0.6499(7) 0.115(5) Uiso 0.336(3) 1 d D U P G 2
S1K S 0.2917(3) 0.0899(3) 0.6799(5) 0.104(3) Uani 0.285(3) 1 d D U P H 3
N1K N 0.2741(4) 0.0867(5) 0.6251(6) 0.096(5) Uiso 0.285(3) 1 d D U P H 3
F2K F 0.3305(4) 0.0467(5) 0.6307(6) 0.123(5) Uiso 0.285(3) 1 d D U P H 3
O1K O 0.2802(5) 0.0502(6) 0.6954(10) 0.137(8) Uiso 0.285(3) 1 d D U P H 3
C1K C 0.3331(4) 0.0762(6) 0.6659(9) 0.091(7) Uiso 0.285(3) 1 d D U P H 3
F3K F 0.3451(3) 0.1104(5) 0.6637(8) 0.120(5) Uiso 0.285(3) 1 d D U P H 3
F1K F 0.3490(3) 0.0483(5) 0.6861(6) 0.100(4) Uiso 0.285(3) 1 d D U P H 3
O2K O 0.2934(4) 0.1276(5) 0.7002(7) 0.126(6) Uiso 0.285(3) 1 d D U P H 3
F4K F 0.2664(3) 0.1492(5) 0.5230(5) 0.118(4) Uiso 0.285(3) 1 d D U P H 3
O4K O 0.2395(4) 0.1109(6) 0.5577(7) 0.122(5) Uiso 0.285(3) 1 d D U P H 3
F5K F 0.3028(5) 0.1694(7) 0.5811(9) 0.159(8) Uiso 0.285(3) 1 d D U P H 3
C2K C 0.2853(5) 0.1441(8) 0.5609(9) 0.152(10) Uiso 0.285(3) 1 d D U P H 3
O3K O 0.2494(7) 0.1564(7) 0.6329(9) 0.153(10) Uiso 0.285(3) 1 d D U P H 3
F6K F 0.3032(3) 0.1116(5) 0.5569(5) 0.088(4) Uiso 0.285(3) 1 d D U P H 3
S2K S 0.2568(3) 0.1237(5) 0.6044(5) 0.130(5) Uani 0.285(3) 1 d D U P H 3
S1D S 0.55985(18) 0.6999(2) 1.0618(3) 0.0772(17) Uani 0.317(3) 1 d D U P I 1
S2D S 0.57543(13) 0.64899(17) 1.1418(2) 0.0964(15) Uani 0.317(3) 1 d D U P I 1
F1D F 0.5236(3) 0.7520(4) 1.0440(4) 0.085(3) Uiso 0.317(3) 1 d D U P I 1
F2D F 0.5412(3) 0.7561(4) 1.1228(5) 0.097(3) Uiso 0.317(3) 1 d D U P I 1
F3D F 0.5050(3) 0.7095(5) 1.0896(6) 0.101(5) Uiso 0.317(3) 1 d D U P I 1
F4D F 0.5265(4) 0.6826(5) 1.1933(7) 0.165(6) Uiso 0.317(3) 1 d D U P I 1
F5D F 0.5542(4) 0.6349(6) 1.2283(6) 0.187(7) Uiso 0.317(3) 1 d D U P I 1
F6D F 0.5215(4) 0.6210(6) 1.1689(7) 0.168(7) Uiso 0.317(3) 1 d D U P I 1
O1D O 0.5470(3) 0.6953(5) 1.0166(5) 0.080(3) Uiso 0.317(3) 1 d D U P I 1
O2D O 0.5869(4) 0.7225(6) 1.0772(9) 0.115(6) Uiso 0.317(3) 1 d D U P I 1
O3D O 0.5988(3) 0.6789(5) 1.1606(6) 0.120(5) Uiso 0.317(3) 1 d D U P I 1
O4D O 0.5869(3) 0.6070(4) 1.1415(5) 0.098(4) Uiso 0.317(3) 1 d D U P I 1
N1D N 0.5568(3) 0.6586(4) 1.0918(4) 0.069(3) Uiso 0.317(3) 1 d D U P I 1
C2D C 0.5424(3) 0.6479(5) 1.1860(6) 0.114(4) Uiso 0.317(3) 1 d D U P I 1
C1D C 0.5291(3) 0.7354(5) 1.0845(5) 0.078(4) Uiso 0.317(3) 1 d D U P I 1
S1G S 0.5583(5) 0.6919(6) 1.0765(8) 0.123(3) Uani 0.154(3) 1 d D U P J 2
S2G S 0.5640(4) 0.6492(6) 1.1733(7) 0.145(3) Uani 0.154(3) 1 d D U P J 2
N1G N 0.5547(9) 0.6547(8) 1.1149(8) 0.132(3) Uiso 0.154(3) 1 d D U P J 2
O1G O 0.5470(8) 0.6759(11) 1.0306(10) 0.115(6) Uiso 0.154(3) 1 d D U P J 2
F1G F 0.5116(5) 0.7267(8) 1.1177(9) 0.111(7) Uiso 0.154(3) 1 d D U P J 2
C1G C 0.5354(5) 0.7370(7) 1.0910(9) 0.117(4) Uiso 0.154(3) 1 d D U P J 2
F2G F 0.5261(4) 0.7643(6) 1.0587(6) 0.057(4) Uiso 0.154(3) 1 d D U P J 2
F3G F 0.5558(5) 0.7554(8) 1.1222(8) 0.114(7) Uiso 0.154(3) 1 d D U P J 2
F4G F 0.5361(7) 0.6547(11) 1.2559(8) 0.164(8) Uiso 0.154(3) 1 d D U P J 2
C2G C 0.5369(5) 0.6742(7) 1.2137(8) 0.149(4) Uiso 0.154(3) 1 d D U P J 2
O3G O 0.5637(9) 0.6062(7) 1.1856(14) 0.142(6) Uiso 0.154(3) 1 d D U P J 2
O2G O 0.5891(6) 0.7079(11) 1.0822(17) 0.124(6) Uiso 0.154(3) 1 d D U P J 2
O4G O 0.5908(7) 0.6749(11) 1.1845(15) 0.149(6) Uiso 0.154(3) 1 d D U P J 2
F5G F 0.5455(7) 0.7128(7) 1.2224(13) 0.166(8) Uiso 0.154(3) 1 d D U P J 2
F6G F 0.5090(4) 0.6746(10) 1.1928(11) 0.143(8) Uiso 0.154(3) 1 d D U P J 2
S1M S 0.5394(2) 0.7184(3) 1.0879(4) 0.128(2) Uani 0.252(2) 1 d D U P K 3
N1M N 0.5604(5) 0.7053(8) 1.1352(6) 0.134(4) Uiso 0.252(2) 1 d D U P K 3
S2M S 0.5494(3) 0.6809(5) 1.1824(5) 0.189(3) Uani 0.252(2) 1 d D U P K 3
O3M O 0.5212(5) 0.7074(8) 1.1957(10) 0.156(7) Uiso 0.252(2) 1 d D U P K 3
O4M O 0.5725(6) 0.6727(11) 1.2203(10) 0.193(8) Uiso 0.252(2) 1 d D U P K 3
C1M C 0.5657(5) 0.6972(6) 1.0412(8) 0.128(5) Uiso 0.252(2) 1 d D U P K 3
O1M O 0.5358(5) 0.7597(5) 1.0700(9) 0.097(5) Uiso 0.252(2) 1 d D U P K 3
F2M F 0.5661(5) 0.6579(5) 1.0534(7) 0.130(6) Uiso 0.252(2) 1 d D U P K 3
F1M F 0.5514(7) 0.7041(9) 1.0006(9) 0.200(11) Uiso 0.252(2) 1 d D U P K 3
O2M O 0.5134(3) 0.6940(5) 1.0731(6) 0.082(4) Uiso 0.252(2) 1 d D U P K 3
F3M F 0.5909(4) 0.7190(6) 1.0492(7) 0.109(7) Uiso 0.252(2) 1 d D U P K 3
F6M F 0.4954(7) 0.6525(10) 1.1601(12) 0.240(12) Uiso 0.252(2) 1 d D U P K 3
C2M C 0.5208(6) 0.6398(7) 1.1848(11) 0.195(5) Uiso 0.252(2) 1 d D U P K 3
F5M F 0.5134(7) 0.6429(9) 1.2331(10) 0.216(8) Uiso 0.252(2) 1 d D U P K 3
F4M F 0.5264(8) 0.6014(8) 1.1768(15) 0.261(13) Uiso 0.252(2) 1 d D U P K 3
S1N S 0.5619(2) 0.6948(3) 1.0816(3) 0.0758(19) Uani 0.278(3) 1 d D U P L 4
O1N O 0.5465(3) 0.6624(4) 1.0557(5) 0.084(4) Uiso 0.278(3) 1 d D U P L 4
N1N N 0.5709(4) 0.6840(5) 1.1373(5) 0.104(3) Uiso 0.278(3) 1 d D U P L 4
F1N F 0.5419(5) 0.7320(7) 1.1542(7) 0.177(7) Uiso 0.278(3) 1 d D U P L 4
F2N F 0.5417(4) 0.7695(5) 1.0989(9) 0.135(6) Uiso 0.278(3) 1 d D U P L 4
C1N C 0.5342(4) 0.7311(5) 1.1047(8) 0.109(4) Uiso 0.278(3) 1 d D U P L 4
F3N F 0.5071(3) 0.7139(5) 1.1055(6) 0.081(4) Uiso 0.278(3) 1 d D U P L 4
S2N S 0.5539(2) 0.6463(3) 1.1645(4) 0.134(3) Uani 0.278(3) 1 d D U P L 4
O2N O 0.5873(3) 0.7168(4) 1.0612(6) 0.048(3) Uiso 0.278(3) 1 d D U P L 4
F5N F 0.5916(5) 0.6681(8) 1.2327(9) 0.190(8) Uiso 0.278(3) 1 d D U P L 4
O4N O 0.5207(3) 0.6454(7) 1.1577(8) 0.126(6) Uiso 0.278(3) 1 d D U P L 4
F6N F 0.5483(6) 0.6927(9) 1.2500(11) 0.217(9) Uiso 0.278(3) 1 d D U P L 4
C2N C 0.5623(6) 0.6598(8) 1.2302(6) 0.156(5) Uiso 0.278(3) 1 d D U P L 4
F4N F 0.5567(9) 0.6306(10) 1.2613(11) 0.284(13) Uiso 0.278(3) 1 d D U P L 4
O3N O 0.5725(4) 0.6099(5) 1.1560(7) 0.105(5) Uiso 0.278(3) 1 d D U P L 4
S1E S 0.72192(9) 0.70836(13) 0.86861(14) 0.0859(12) Uani 0.398(2) 1 d D U P M 1
S2E S 0.76443(7) 0.65377(13) 0.91977(13) 0.0829(10) Uani 0.398(2) 1 d D U P M 1
O1E O 0.7316(3) 0.7417(4) 0.8979(5) 0.094(4) Uiso 0.398(2) 1 d D U P M 1
O2E O 0.7171(4) 0.7204(5) 0.8184(5) 0.110(6) Uiso 0.398(2) 1 d D U P M 1
N1E N 0.7408(3) 0.6632(4) 0.8757(5) 0.100(4) Uiso 0.398(2) 1 d D U P M 1
F2E F 0.6665(2) 0.7217(3) 0.8764(4) 0.102(3) Uiso 0.398(2) 1 d D U P M 1
O4E O 0.7675(4) 0.6107(4) 0.9288(7) 0.141(5) Uiso 0.398(2) 1 d D U P M 1
F1E F 0.6870(3) 0.6828(5) 0.9366(5) 0.141(5) Uiso 0.398(2) 1 d D U P M 1
F3E F 0.6736(3) 0.6573(3) 0.8643(4) 0.107(3) Uiso 0.398(2) 1 d D U P M 1
O3E O 0.7635(2) 0.6802(3) 0.9599(4) 0.089(3) Uiso 0.398(2) 1 d D U P M 1
F4E F 0.7998(4) 0.6352(5) 0.8544(5) 0.154(5) Uiso 0.398(2) 1 d D U P M 1
F5E F 0.8214(3) 0.6563(4) 0.9248(5) 0.128(3) Uiso 0.398(2) 1 d D U P M 1
C1E C 0.6832(3) 0.6882(5) 0.8872(6) 0.094(4) Uiso 0.398(2) 1 d D U P M 1
C2E C 0.8012(4) 0.6633(6) 0.8911(7) 0.132(7) Uiso 0.398(2) 1 d D U P M 1
F6E F 0.7998(3) 0.7036(4) 0.8756(6) 0.164(5) Uiso 0.398(2) 1 d D U P M 1
S2H S 0.7004(3) 0.6663(4) 0.8873(5) 0.132(4) Uani 0.298(3) 1 d D U P N 2
S1H S 0.7363(3) 0.6296(5) 0.9591(5) 0.200(5) Uani 0.298(3) 1 d D U P N 2
O4H O 0.6846(5) 0.6469(6) 0.8476(7) 0.113(5) Uiso 0.298(3) 1 d D U P N 2
F3H F 0.6902(5) 0.5757(8) 0.9558(11) 0.204(10) Uiso 0.298(3) 1 d D U P N 2
F5H F 0.7218(4) 0.7372(4) 0.9071(5) 0.094(4) Uiso 0.298(3) 1 d D U P N 2
F2H F 0.7364(8) 0.5525(10) 0.9632(16) 0.29(2) Uiso 0.298(3) 1 d D U P N 2
F1H F 0.7148(6) 0.5918(7) 1.0215(8) 0.191(9) Uiso 0.298(3) 1 d D U P N 2
F6H F 0.7121(3) 0.7245(4) 0.8288(5) 0.077(4) Uiso 0.298(3) 1 d D U P N 2
F4H F 0.7503(4) 0.6951(5) 0.8613(6) 0.144(5) Uiso 0.298(3) 1 d D U P N 2
C1H C 0.7174(6) 0.5816(7) 0.9758(10) 0.206(12) Uiso 0.298(3) 1 d D U P N 2
O1H O 0.7682(4) 0.6279(8) 0.9678(10) 0.162(9) Uiso 0.298(3) 1 d D U P N 2
N1H N 0.7314(4) 0.6369(7) 0.8998(6) 0.138(6) Uiso 0.298(3) 1 d D U P N 2
C2H C 0.7222(5) 0.7114(6) 0.8708(7) 0.181(11) Uiso 0.298(3) 1 d D U P N 2
O3H O 0.6870(5) 0.6668(9) 0.9343(7) 0.159(11) Uiso 0.298(3) 1 d D U P N 2
O2H O 0.7173(5) 0.6549(8) 0.9888(8) 0.219(12) Uiso 0.298(3) 1 d D U P N 2
S2L S 0.7006(3) 0.6526(4) 0.8823(4) 0.115(3) Uani 0.304(3) 1 d D U P O 3
N1L N 0.7211(5) 0.6535(6) 0.9328(7) 0.135(6) Uiso 0.304(3) 1 d D U P O 3
O3L O 0.6700(5) 0.6408(8) 0.9008(10) 0.189(9) Uiso 0.304(3) 1 d D U P O 3
F6L F 0.6866(6) 0.7269(7) 0.8428(8) 0.203(9) Uiso 0.304(3) 1 d D U P O 3
F4L F 0.6620(6) 0.7062(11) 0.8925(14) 0.292(17) Uiso 0.304(3) 1 d D U P O 3
F5L F 0.7079(5) 0.7235(7) 0.9215(8) 0.170(7) Uiso 0.304(3) 1 d D U P O 3
O4L O 0.7025(4) 0.6363(5) 0.8360(5) 0.107(4) Uiso 0.304(3) 1 d D U P O 3
C2L C 0.6941(6) 0.7088(6) 0.8773(9) 0.148(8) Uiso 0.304(3) 1 d D U P O 3
S1L S 0.7403(3) 0.6121(3) 0.9433(5) 0.168(4) Uani 0.304(3) 1 d D U P O 3
C1L C 0.7161(6) 0.5671(7) 0.9551(11) 0.195(13) Uiso 0.304(3) 1 d D U P O 3
F3L F 0.6997(5) 0.5588(7) 0.9170(9) 0.203(9) Uiso 0.304(3) 1 d D U P O 3
O1L O 0.7517(7) 0.6004(9) 0.8942(9) 0.202(10) Uiso 0.304(3) 1 d D U P O 3
F1L F 0.6992(5) 0.5774(6) 0.9894(8) 0.166(7) Uiso 0.304(3) 1 d D U P O 3
O2L O 0.7602(6) 0.6114(10) 0.9841(10) 0.201(12) Uiso 0.304(3) 1 d D U P O 3
F2L F 0.7356(6) 0.5360(8) 0.9554(11) 0.194(10) Uiso 0.304(3) 1 d D U P O 3
N1S N 0.69739(12) 0.5943(2) 0.7193(2) 0.1043(17) Uani 1 1 d . U . . .
C1S C 0.71290(14) 0.6203(2) 0.7288(2) 0.0861(15) Uani 1 1 d . U . . .
C2S C 0.73295(17) 0.6546(2) 0.7398(3) 0.115(2) Uani 1 1 d . U . . .
H2S1 H 0.750463 0.653642 0.718603 0.173 Uiso 1 1 calc R U . . .
H2S2 H 0.740354 0.653175 0.774130 0.173 Uiso 1 1 calc R U . . .
H2S3 H 0.721704 0.680514 0.734177 0.173 Uiso 1 1 calc R U . . .
N2S N 0.40949(11) 0.15056(17) 0.64603(16) 0.0908(14) Uani 1 1 d . U . . .
C3S C 0.39691(12) 0.15167(18) 0.61093(19) 0.0779(13) Uani 1 1 d . U . . .
C4S C 0.38123(18) 0.1503(4) 0.5613(3) 0.148(4) Uani 1 1 d . U . . .
H4S1 H 0.394931 0.161493 0.537168 0.222 Uiso 1 1 calc R U . . .
H4S2 H 0.362421 0.166827 0.561321 0.222 Uiso 1 1 calc R U . . .
H4S3 H 0.376055 0.121657 0.552904 0.222 Uiso 1 1 calc R U . . .
N3S N 0.8104(2) 0.8242(4) 0.9003(4) 0.141(3) Uani 0.75 1 d . U P P 1
C5S C 0.8274(3) 0.8009(4) 0.8839(4) 0.141(4) Uani 0.75 1 d . U P P 1
C6S C 0.8509(3) 0.7763(5) 0.8684(5) 0.157(5) Uani 0.75 1 d . U P P 1
H6S1 H 0.856710 0.785281 0.835846 0.235 Uiso 0.75 1 calc R U P P 1
H6S2 H 0.844147 0.747531 0.866933 0.235 Uiso 0.75 1 calc R U P P 1
H6S3 H 0.868697 0.778822 0.891476 0.235 Uiso 0.75 1 calc R U P P 1
N4S N 0.4664(3) 0.7460(4) 1.2087(5) 0.111(3) Uiso 0.5 1 d D U P Q 1
C7S C 0.4578(4) 0.7145(5) 1.1981(7) 0.130(5) Uiso 0.5 1 d D U P Q 1
C8S C 0.4448(5) 0.6763(6) 1.1771(9) 0.171(8) Uiso 0.5 1 d D U P Q 1
H8S1 H 0.440717 0.679975 1.141794 0.257 Uiso 0.5 1 calc R U P Q 1
H8S2 H 0.425534 0.669896 1.192632 0.257 Uiso 0.5 1 calc R U P Q 1
H8S3 H 0.459329 0.653601 1.182720 0.257 Uiso 0.5 1 calc R U P Q 1
N6S N 0.65658(11) 0.76026(15) 0.9990(2) 0.0915(14) Uani 1 1 d . U . . .
C11S C 0.7125(2) 0.7480(6) 1.0246(5) 0.266(9) Uani 1 1 d . U . . .
H11A H 0.722729 0.774645 1.020950 0.399 Uiso 1 1 calc R U . . .
H11B H 0.721714 0.727596 1.003154 0.399 Uiso 1 1 calc R U . . .
H11C H 0.714958 0.738760 1.058643 0.399 Uiso 1 1 calc R U . . .
C12S C 0.67965(15) 0.7523(3) 1.0109(3) 0.131(3) Uani 1 1 d . U . . .
N7S N 0.61112(14) 0.89591(19) 0.9553(2) 0.1056(16) Uiso 1 1 d D U . . .
C13S C 0.63332(19) 0.9012(3) 0.9753(3) 0.119(2) Uiso 1 1 d D U . . .
C14S C 0.6644(4) 0.9241(8) 0.9853(11) 0.176(12) Uiso 0.50(3) 1 d D U P R 1
C14A C 0.6614(4) 0.8986(6) 1.0127(6) 0.126(8) Uiso 0.50(3) 1 d D U P R 2
N9A N 0.5836(9) 0.4711(13) 0.7309(14) 0.192(14) Uiso 0.25 1 d D U P S 1
C18A C 0.6177(6) 0.4386(9) 0.7999(10) 0.106(8) Uiso 0.25 1 d D U P S 1
C17A C 0.6049(6) 0.4661(8) 0.7602(10) 0.106(8) Uiso 0.25 1 d D U P S 1
N9S N 0.1712(5) 0.9506(8) 0.6122(9) 0.113(7) Uiso 0.25 1 d D U P T 2
C17S C 0.1962(6) 0.9578(9) 0.6045(11) 0.108(8) Uiso 0.25 1 d D U P T 2
C18S C 0.2271(6) 0.9726(11) 0.5957(14) 0.133(11) Uiso 0.25 1 d D U P T 2
C19S C 0.2812(9) -0.0127(12) 0.5462(14) 0.149(8) Uiso 0.25 1 d D U P U 1
C20S C 0.2956(10) -0.0426(12) 0.5801(15) 0.154(10) Uiso 0.25 1 d D U P U 1
N10S N 0.2803(8) 0.0122(10) 0.5139(12) 0.150(9) Uiso 0.25 1 d D U P U 1
C19A C 0.3152(8) -0.0182(11) 0.5591(13) 0.138(8) Uiso 0.25 1 d D U P V 2
N10A N 0.3347(8) -0.0400(12) 0.5746(15) 0.180(11) Uiso 0.25 1 d D U P V 2
C20A C 0.2960(7) 0.0076(9) 0.5281(11) 0.104(7) Uiso 0.25 1 d D U P V 2
C22S C 0.7559(6) 1.0370(8) 0.6935(9) 0.205(10) Uiso 0.565(13) 1 d D U P W 1
N11S N 0.7816(3) 0.9873(4) 0.6353(5) 0.138(5) Uiso 0.565(13) 1 d D U P W 1
C21S C 0.7707(3) 1.0173(5) 0.6494(6) 0.118(5) Uiso 0.565(13) 1 d D U P W 1
N11A N 0.7962(5) 0.9813(6) 0.6817(8) 0.157(8) Uiso 0.435(13) 1 d D U P W 2
C21A C 0.7811(5) 1.0114(7) 0.6834(10) 0.143(8) Uiso 0.435(13) 1 d D U P W 2
C22A C 0.7648(6) 1.0508(7) 0.6672(10) 0.148(8) Uiso 0.435(13) 1 d D U P W 2
N12S N 0.8206(4) 0.6764(5) 0.8924(6) 0.141(5) Uiso 0.5 1 d D U P X 2
C23S C 0.8108(4) 0.6548(6) 0.8593(6) 0.116(5) Uiso 0.5 1 d D U P X 2
C24S C 0.7996(9) 0.6401(11) 0.8130(10) 0.255(15) Uiso 0.5 1 d D U P X 2
O1S O 0.33330(12) 0.24572(18) 0.7512(3) 0.1067(19) Uani 0.75 1 d . U P . .
C32S C 0.30294(18) 0.2354(3) 0.7339(4) 0.096(2) Uani 0.75 1 d . U P . .
H32S H 0.300033 0.204863 0.735876 0.116 Uiso 0.75 1 calc R U P . .
C33S C 0.2806(2) 0.2566(4) 0.7663(5) 0.126(3) Uani 0.75 1 d . U P . .
H33A H 0.287557 0.253232 0.800700 0.189 Uiso 0.75 1 calc R U P . .
H33B H 0.260239 0.244260 0.761117 0.189 Uiso 0.75 1 calc R U P . .
H33C H 0.279634 0.286047 0.758268 0.189 Uiso 0.75 1 calc R U P . .
C34S C 0.2970(3) 0.2491(5) 0.6833(5) 0.169(6) Uani 0.75 1 d . U P . .
H34A H 0.292960 0.278845 0.682842 0.253 Uiso 0.75 1 calc R U P . .
H34B H 0.279132 0.234395 0.669011 0.253 Uiso 0.75 1 calc R U P . .
H34C H 0.314972 0.243188 0.664185 0.253 Uiso 0.75 1 calc R U P . .
C35S C 0.3571(2) 0.2185(3) 0.7340(5) 0.131(4) Uani 0.75 1 d . U P . .
H35S H 0.352503 0.208248 0.699950 0.158 Uiso 0.75 1 calc R U P . .
C36S C 0.3628(3) 0.1852(5) 0.7688(7) 0.193(7) Uani 0.75 1 d . U P . .
H36A H 0.377222 0.194630 0.794961 0.290 Uiso 0.75 1 calc R U P . .
H36B H 0.371601 0.161549 0.752046 0.290 Uiso 0.75 1 calc R U P . .
H36C H 0.343461 0.176986 0.782887 0.290 Uiso 0.75 1 calc R U P . .
C37S C 0.3862(3) 0.2448(4) 0.7383(8) 0.186(7) Uani 0.75 1 d . U P . .
H37A H 0.380742 0.273973 0.733857 0.278 Uiso 0.75 1 calc R U P . .
H37B H 0.400195 0.236489 0.713088 0.278 Uiso 0.75 1 calc R U P . .
H37C H 0.396232 0.240908 0.770739 0.278 Uiso 0.75 1 calc R U P . .
N5S N 0.4965(4) 0.4754(6) 0.6830(7) 0.135(5) Uiso 0.5 1 d D U P Y 1
C9S C 0.4723(4) 0.4624(7) 0.6894(8) 0.141(5) Uiso 0.5 1 d D U P Y 1
C10S C 0.4404(4) 0.4467(6) 0.6941(7) 0.134(5) Uiso 0.5 1 d D U P Y 1
C9A C 0.5350(6) 0.4701(11) 0.7138(12) 0.127(6) Uiso 0.25 1 d D U P Z 2
C10A C 0.5641(5) 0.4759(7) 0.6864(9) 0.076(5) Uiso 0.25 1 d D U P Z 2
N5A N 0.5093(6) 0.4578(11) 0.7117(13) 0.147(7) Uiso 0.25 1 d D U P Z 2
O1W O 0.8847(5) 0.7855(7) 0.8587(8) 0.120(6) Uiso 0.25 1 d . U P A 2
N5B N 0.5603(5) 0.4429(7) 0.7024(9) 0.145(6) Uiso 0.35 1 d D U P B 3
C9B C 0.5768(5) 0.4724(7) 0.6932(8) 0.105(5) Uiso 0.35 1 d D U P B 3
C10B C 0.6026(5) 0.4904(7) 0.7274(8) 0.117(6) Uiso 0.35 1 d D U P B 3
N5C N 0.4825(13) 0.4793(15) 0.6756(16) 0.112(9) Uiso 0.15 1 d D U P C -4
C9C C 0.4911(17) 0.4704(16) 0.7164(17) 0.131(7) Uiso 0.15 1 d D U P C -4
C10C C 0.5087(17) 0.4861(19) 0.7608(19) 0.149(11) Uiso 0.15 1 d D U P C -4
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'
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
N16 Ag1 N6 154.92(12) . .
N16 Ag1 N8 103.72(12) . 2_656
N6 Ag1 N8 98.49(12) . 2_656
N16 Ag1 N7 98.16(12) . 2_656
N6 Ag1 N7 100.66(13) . 2_656
N8 Ag1 N7 68.74(11) 2_656 2_656
N16 Ag1 Ag2 80.99(8) . .
N6 Ag1 Ag2 77.13(8) . .
N8 Ag1 Ag2 175.17(8) 2_656 .
N7 Ag1 Ag2 109.81(8) 2_656 .
N5 Ag2 N15 160.86(11) . .
N5 Ag2 N14 126.59(11) . .
N15 Ag2 N14 72.10(11) . .
N5 Ag2 N4 71.43(11) . .
N15 Ag2 N4 120.33(11) . .
N14 Ag2 N4 80.85(10) . .
N5 Ag2 Ag1 78.86(8) . .
N15 Ag2 Ag1 82.50(8) . .
N14 Ag2 Ag1 144.68(7) . .
N4 Ag2 Ag1 134.04(7) . .
N19 Ag3 N25 98.8(2) . 2_656
N19 Ag3 N1 154.96(16) . .
N25 Ag3 N1 103.6(2) 2_656 .
N19 Ag3 N24 94.0(2) . 2_656
N25 Ag3 N24 67.5(2) 2_656 2_656
N1 Ag3 N24 104.8(2) . 2_656
N19 Ag3 Ag4 80.41(12) . .
N25 Ag3 Ag4 178.03(17) 2_656 .
N1 Ag3 Ag4 77.56(11) . .
N24 Ag3 Ag4 110.67(16) 2_656 .
N18 Ag4 N2 160.83(13) . .
N18 Ag4 N17 70.93(11) . .
N2 Ag4 N17 125.49(12) . .
N18 Ag4 N3 124.23(12) . .
N2 Ag4 N3 71.51(13) . .
N17 Ag4 N3 82.80(11) . .
N18 Ag4 Ag3 76.61(10) . .
N2 Ag4 Ag3 84.39(11) . .
N17 Ag4 Ag3 131.56(8) . .
N3 Ag4 Ag3 145.63(8) . .
N18 Ag4 Ag3' 87.32(12) . .
N2 Ag4 Ag3' 73.92(12) . .
N17 Ag4 Ag3' 134.69(8) . .
N3 Ag4 Ag3' 140.08(9) . .
N29 Ag5 N21 158.06(11) . 2_656
N29 Ag5 N12 108.91(11) . .
N21 Ag5 N12 91.86(11) 2_656 .
N29 Ag5 N13 93.10(11) . .
N21 Ag5 N13 101.09(11) 2_656 .
N12 Ag5 N13 69.20(11) . .
N29 Ag5 Ag6 82.40(7) . 2_656
N21 Ag5 Ag6 77.28(7) 2_656 2_656
N12 Ag5 Ag6 168.42(8) . 2_656
N13 Ag5 Ag6 108.56(7) . 2_656
N22 Ag6 N28 159.68(10) . 2_656
N22 Ag6 N27 127.94(10) . 2_656
N28 Ag6 N27 72.37(10) 2_656 2_656
N22 Ag6 N23 71.06(10) . .
N28 Ag6 N23 117.48(10) 2_656 .
N27 Ag6 N23 82.64(9) 2_656 .
N22 Ag6 Ag5 79.29(7) . 2_656
N28 Ag6 Ag5 82.29(7) 2_656 2_656
N27 Ag6 Ag5 143.07(7) 2_656 2_656
N23 Ag6 Ag5 133.68(7) . 2_656
C1 N1 C5 117.5(6) . .
C5 N1 Ag3' 128.4(4) . .
C1 N1 Ag3 115.0(5) . .
C5 N1 Ag3 125.4(4) . .
C8 N2 C5 118.5(4) . .
C8 N2 Ag4 116.9(3) . .
C5 N2 Ag4 124.2(4) . .
C9 N3 C10 121.2(4) . .
C9 N3 Ag4 112.1(3) . .
C10 N3 Ag4 125.3(3) . .
C22 N4 C19 120.8(3) . .
C22 N4 Ag2 110.7(2) . .
C19 N4 Ag2 126.5(2) . .
C27 N5 C23 118.5(3) . .
C27 N5 Ag2 122.5(3) . .
C23 N5 Ag2 118.3(2) . .
C30 N6 C27 118.0(4) . .
C30 N6 Ag1 116.9(3) . .
C27 N6 Ag1 118.4(3) . .
C37 N7 C34 121.9(4) . .
C37 N7 Ag1 116.6(3) . 2_656
C34 N7 Ag1 120.7(3) . 2_656
C38 N8 C42 118.3(3) . .
C38 N8 Ag1 116.5(3) . 2_656
C42 N8 Ag1 125.2(3) . 2_656
C45 N9 C42 117.1(4) . .
C31 N10 C16 122.0(3) . .
C31 N10 C13 120.0(3) . .
C16 N10 C13 118.0(3) . .
N1 C1 C2 123.7(8) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.2(7) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.3(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 118.2(7) . .
C3 C4 C6 124.1(6) . .
C5 C4 C6 117.7(5) . .
N1 C5 N2 116.3(5) . .
N1 C5 C4 122.0(5) . .
N2 C5 C4 121.7(5) . .
C7 C6 C4 119.6(5) . .
C7 C6 H6 120.2 . .
C4 C6 H6 120.2 . .
C6 C7 C8 118.1(6) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
N2 C8 C7 124.2(5) . .
N2 C8 C9 118.3(4) . .
C7 C8 C9 117.5(5) . .
N3 C9 C8 120.8(5) . .
N3 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C15 C10 C11 120.0(3) . .
C15 C10 N3 123.0(4) . .
C11 C10 N3 116.8(3) . .
C12 C11 C10 119.9(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.0(3) . .
C14 C13 N10 119.7(3) . .
C12 C13 N10 121.2(3) . .
C15 C14 C13 120.9(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 119.8(4) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
C17 C16 C21 119.8(3) . .
C17 C16 N10 119.2(3) . .
C21 C16 N10 121.0(3) . .
C16 C17 C18 120.3(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 120.7(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C18 C19 C20 118.3(3) . .
C18 C19 N4 124.4(3) . .
C20 C19 N4 117.1(3) . .
C21 C20 C19 121.6(3) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C16 119.3(3) . .
C20 C21 H21 120.4 . .
C16 C21 H21 120.4 . .
N4 C22 C23 120.8(3) . .
N4 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
N5 C23 C24 122.5(4) . .
N5 C23 C22 118.0(3) . .
C24 C23 C22 119.4(4) . .
C25 C24 C23 119.3(4) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 119.3(4) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C27 117.8(4) . .
C25 C26 C28 123.3(4) . .
C27 C26 C28 118.9(4) . .
N5 C27 N6 116.1(3) . .
N5 C27 C26 122.3(4) . .
N6 C27 C26 121.6(4) . .
C29 C28 C26 118.6(5) . .
C29 C28 H28 120.7 . .
C26 C28 H28 120.7 . .
C28 C29 C30 119.0(5) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N6 C30 C29 123.8(5) . .
N6 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
C32 C31 C36 118.6(3) . .
C32 C31 N10 120.8(3) . .
C36 C31 N10 120.6(3) . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 121.0(4) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C35 C34 C33 117.9(4) . .
C35 C34 N7 117.2(4) . .
C33 C34 N7 124.7(4) . .
C36 C35 C34 122.4(4) . .
C36 C35 H35 118.8 . .
C34 C35 H35 118.8 . .
C35 C36 C31 119.8(4) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
N7 C37 C38 119.9(4) . .
N7 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
N8 C38 C39 123.5(4) . .
N8 C38 C37 118.0(4) . .
C39 C38 C37 118.4(4) . .
C40 C39 C38 118.7(4) . .
C40 C39 H39 120.7 . .
C38 C39 H39 120.7 . .
C39 C40 C41 120.0(4) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C43 125.2(4) . .
C40 C41 C42 117.0(4) . .
C43 C41 C42 117.8(4) . .
N8 C42 N9 115.5(3) . .
N8 C42 C41 122.6(4) . .
N9 C42 C41 121.8(4) . .
C44 C43 C41 119.3(4) . .
C44 C43 H43 120.4 . .
C41 C43 H43 120.4 . .
C43 C44 C45 119.4(4) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
N9 C45 C44 124.5(4) . .
N9 C45 H45 117.7 . .
C44 C45 H45 117.7 . .
C51 N11 C55 116.6(3) . .
C58 N12 C55 118.1(3) . .
C58 N12 Ag5 115.2(2) . .
C55 N12 Ag5 120.5(2) . .
C59 N13 C60 120.5(3) . .
C59 N13 Ag5 113.8(3) . .
C60 N13 Ag5 124.0(2) . .
C72 N14 C69 122.2(3) . .
C72 N14 Ag2 110.9(2) . .
C69 N14 Ag2 124.7(2) . .
C73 N15 C77 118.4(3) . .
C73 N15 Ag2 114.7(2) . .
C77 N15 Ag2 125.9(3) . .
C80 N16 C77 117.4(4) . .
C80 N16 Ag1 114.4(3) . .
C77 N16 Ag1 127.8(3) . .
C87 N17 C84 120.3(3) . .
C87 N17 Ag4 112.3(2) . .
C84 N17 Ag4 125.2(2) . .
C88 N18 C92 119.1(4) . .
C88 N18 Ag4 117.0(3) . .
C92 N18 Ag4 123.0(3) . .
C95 N19 C92 115.6(6) . .
C95 N19 Ag3 116.7(5) . .
C92 N19 Ag3 121.3(3) . .
C63 N20 C81 122.5(3) . .
C63 N20 C66 118.4(3) . .
C81 N20 C66 118.0(3) . .
N11 C51 C52 124.8(4) . .
N11 C51 H51 117.6 . .
C52 C51 H51 117.6 . .
C53 C52 C51 119.0(4) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C54 118.9(4) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C56 118.0(4) . .
C55 C54 C53 117.6(4) . .
C56 C54 C53 124.4(4) . .
N11 C55 N12 115.1(3) . .
N11 C55 C54 123.1(4) . .
N12 C55 C54 121.7(4) . .
C57 C56 C54 119.0(4) . .
C57 C56 H56 120.5 . .
C54 C56 H56 120.5 . .
C56 C57 C58 119.5(4) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
N12 C58 C57 123.7(4) . .
N12 C58 C59 117.1(4) . .
C57 C58 C59 119.2(4) . .
N13 C59 C58 120.1(4) . .
N13 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C65 C60 C61 118.4(4) . .
C65 C60 N13 126.4(3) . .
C61 C60 N13 115.1(3) . .
C62 C61 C60 121.1(4) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C61 C62 C63 120.5(3) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 N20 122.7(3) . .
C62 C63 C64 117.7(3) . .
N20 C63 C64 119.5(3) . .
C65 C64 C63 120.7(4) . .
C65 C64 H64 119.6 . .
C63 C64 H64 119.6 . .
C64 C65 C60 120.8(4) . .
C64 C65 H65 119.6 . .
C60 C65 H65 119.6 . .
C67 C66 C71 119.7(3) . .
C67 C66 N20 120.9(3) . .
C71 C66 N20 119.4(3) . .
C68 C67 C66 119.3(4) . .
C68 C67 H67 120.3 . .
C66 C67 H67 120.3 . .
C69 C68 C67 121.3(4) . .
C69 C68 H68 119.4 . .
C67 C68 H68 119.4 . .
C68 C69 C70 119.2(3) . .
C68 C69 N14 116.5(3) . .
C70 C69 N14 124.2(3) . .
C71 C70 C69 119.9(4) . .
C71 C70 H70 120.1 . .
C69 C70 H70 120.1 . .
C70 C71 C66 120.6(4) . .
C70 C71 H71 119.7 . .
C66 C71 H71 119.7 . .
N14 C72 C73 121.4(3) . .
N14 C72 H72 119.3 . .
C73 C72 H72 119.3 . .
N15 C73 C74 122.2(4) . .
N15 C73 C72 118.4(3) . .
C74 C73 C72 119.4(4) . .
C75 C74 C73 120.2(4) . .
C75 C74 H74 119.9 . .
C73 C74 H74 119.9 . .
C74 C75 C76 119.3(4) . .
C74 C75 H75 120.4 . .
C76 C75 H75 120.4 . .
C78 C76 C75 124.2(4) . .
C78 C76 C77 118.0(4) . .
C75 C76 C77 117.8(4) . .
N15 C77 N16 116.4(3) . .
N15 C77 C76 122.1(4) . .
N16 C77 C76 121.5(3) . .
C79 C78 C76 120.1(4) . .
C79 C78 H78 120.0 . .
C76 C78 H78 120.0 . .
C78 C79 C80 118.5(4) . .
C78 C79 H79 120.7 . .
C80 C79 H79 120.7 . .
N16 C80 C79 124.4(4) . .
N16 C80 H80 117.8 . .
C79 C80 H80 117.8 . .
C82 C81 C86 118.9(3) . .
C82 C81 N20 121.2(3) . .
C86 C81 N20 120.0(3) . .
C83 C82 C81 120.1(3) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 120.9(3) . .
C82 C83 H83 119.5 . .
C84 C83 H83 119.5 . .
C85 C84 C83 119.3(3) . .
C85 C84 N17 123.9(3) . .
C83 C84 N17 116.5(3) . .
C84 C85 C86 119.8(3) . .
C84 C85 H85 120.1 . .
C86 C85 H85 120.1 . .
C85 C86 C81 120.9(3) . .
C85 C86 H86 119.5 . .
C81 C86 H86 119.5 . .
N17 C87 C88 119.4(4) . .
N17 C87 H87 120.3 . .
C88 C87 H87 120.3 . .
N18 C88 C89 123.1(4) . .
N18 C88 C87 118.4(4) . .
C89 C88 C87 118.4(4) . .
C90 C89 C88 118.3(5) . .
C90 C89 H89 120.9 . .
C88 C89 H89 120.9 . .
C89 C90 C91 119.7(5) . .
C89 C90 H90 120.1 . .
C91 C90 H90 120.1 . .
C90 C91 C92 119.1(4) . .
C90 C91 C93 124.6(6) . .
C92 C91 C93 116.3(6) . .
N18 C92 N19 115.3(5) . .
N18 C92 C91 120.6(5) . .
N19 C92 C91 124.1(4) . .
C94 C93 C91 119.2(7) . .
C94 C93 H93 120.4 . .
C91 C93 H93 120.4 . .
C93 C94 C95 120.5(6) . .
C93 C94 H94 119.7 . .
C95 C94 H94 119.7 . .
N19 C95 C94 124.2(7) . .
N19 C95 H95 117.9 . .
C94 C95 H95 117.9 . .
C101 N21 C105 117.5(3) . .
C101 N21 Ag5 120.1(3) . 2_656
C105 N21 Ag5 117.0(2) . 2_656
C108 N22 C105 119.2(3) . .
C108 N22 Ag6 117.8(2) . .
C105 N22 Ag6 121.6(2) . .
C109 N23 C110 120.7(3) . .
C109 N23 Ag6 112.2(2) . .
C110 N23 Ag6 125.0(2) . .
C122 N24 C119 123.2(8) . .
C122 N24 Ag3 117.2(6) . 2_656
C119 N24 Ag3 119.5(5) . 2_656
C123 N25 C127 119.8(7) . .
C123 N25 Ag3 118.8(5) . 2_656
C127 N25 Ag3 121.4(5) . 2_656
C130 N26 C127 117.1(9) . .
C137 N27 C134 122.9(3) . .
C137 N27 Ag6 111.5(2) . 2_656
C134 N27 Ag6 121.4(2) . 2_656
C138 N28 C142 119.2(3) . .
C138 N28 Ag6 113.8(2) . 2_656
C142 N28 Ag6 125.5(2) . 2_656
C145 N29 C142 117.8(3) . .
C145 N29 Ag5 116.0(2) . .
C142 N29 Ag5 126.1(2) . .
C116 N30 C131 119.7(3) . .
C116 N30 C113 121.8(3) . .
C131 N30 C113 117.9(3) . .
N21 C101 C102 123.4(4) . .
N21 C101 H101 118.3 . .
C102 C101 H101 118.3 . .
C103 C102 C101 119.4(4) . .
C103 C102 H102 120.3 . .
C101 C102 H102 120.3 . .
C102 C103 C104 119.4(4) . .
C102 C103 H103 120.3 . .
C104 C103 H103 120.3 . .
C103 C104 C105 118.4(4) . .
C103 C104 C106 124.6(4) . .
C105 C104 C106 117.0(3) . .
N22 C105 N21 116.0(3) . .
N22 C105 C104 122.2(3) . .
N21 C105 C104 121.7(3) . .
C107 C106 C104 119.6(4) . .
C107 C106 H106 120.2 . .
C104 C106 H106 120.2 . .
C106 C107 C108 119.7(4) . .
C106 C107 H107 120.2 . .
C108 C107 H107 120.2 . .
N22 C108 C107 122.2(3) . .
N22 C108 C109 118.3(3) . .
C107 C108 C109 119.3(3) . .
N23 C109 C108 119.8(3) . .
N23 C109 H109 120.1 . .
C108 C109 H109 120.1 . .
C111 C110 C115 118.9(3) . .
C111 C110 N23 123.2(3) . .
C115 C110 N23 117.6(3) . .
C110 C111 C112 120.4(3) . .
C110 C111 H111 119.8 . .
C112 C111 H111 119.8 . .
C111 C112 C113 120.7(3) . .
C111 C112 H112 119.6 . .
C113 C112 H112 119.6 . .
C114 C113 C112 119.1(3) . .
C114 C113 N30 122.0(3) . .
C112 C113 N30 118.9(3) . .
C115 C114 C113 120.1(3) . .
C115 C114 H114 119.9 . .
C113 C114 H114 119.9 . .
C114 C115 C110 120.7(3) . .
C114 C115 H115 119.7 . .
C110 C115 H115 119.7 . .
C117 C116 N30 122.0(3) . .
C117 C116 C121 118.6(4) . .
N30 C116 C121 119.4(3) . .
C118 C117 C116 120.6(4) . .
C118 C117 H117 119.7 . .
C116 C117 H117 119.7 . .
C117 C118 C119 120.8(4) . .
C117 C118 H118 119.6 . .
C119 C118 H118 119.6 . .
C120 C119 C118 118.7(4) . .
C120 C119 N24 119.8(5) . .
C118 C119 N24 120.2(5) . .
C120 C119 N34 133.9(6) . .
C118 C119 N34 106.8(6) . .
C121 C120 C119 121.9(4) . .
C121 C120 H120 119.0 . .
C119 C120 H120 119.0 . .
C120 C121 C116 119.3(4) . .
C120 C121 H121 120.3 . .
C116 C121 H121 120.3 . .
N24 C122 C123 117.6(8) . .
N24 C122 H122 121.2 . .
C123 C122 H122 121.2 . .
N25 C123 C124 122.6(8) . .
N25 C123 C122 118.3(7) . .
C124 C123 C122 119.0(8) . .
C125 C124 C123 118.5(9) . .
C125 C124 H124 120.7 . .
C123 C124 H124 120.7 . .
C124 C125 C126 120.9(9) . .
C124 C125 H125 119.6 . .
C126 C125 H125 119.6 . .
C125 C126 C128 127.5(9) . .
C125 C126 C127 115.5(8) . .
C128 C126 C127 117.0(9) . .
N25 C127 N26 115.4(7) . .
N25 C127 C126 122.6(8) . .
N26 C127 C126 122.0(8) . .
C129 C128 C126 122.0(10) . .
C129 C128 H128 119.0 . .
C126 C128 H128 119.0 . .
C128 C129 C130 116.3(11) . .
C128 C129 H129 121.9 . .
C130 C129 H129 121.9 . .
N26 C130 C129 125.6(11) . .
N26 C130 H130 117.2 . .
C129 C130 H130 117.2 . .
C136 C131 C132 118.7(3) . .
C136 C131 N30 121.1(3) . .
C132 C131 N30 120.2(3) . .
C133 C132 C131 121.4(3) . .
C133 C132 H132 119.3 . .
C131 C132 H132 119.3 . .
C132 C133 C134 120.7(4) . .
C132 C133 H133 119.6 . .
C134 C133 H133 119.6 . .
C133 C134 C135 118.8(3) . .
C133 C134 N27 125.5(3) . .
C135 C134 N27 115.7(3) . .
C136 C135 C134 120.3(3) . .
C136 C135 H135 119.9 . .
C134 C135 H135 119.9 . .
C131 C136 C135 120.1(4) . .
C131 C136 H136 120.0 . .
C135 C136 H136 120.0 . .
N27 C137 C138 119.5(3) . .
N27 C137 H137 120.2 . .
C138 C137 H137 120.2 . .
N28 C138 C139 122.2(3) . .
N28 C138 C137 119.2(3) . .
C139 C138 C137 118.5(3) . .
C140 C139 C138 118.7(3) . .
C140 C139 H139 120.7 . .
C138 C139 H139 120.7 . .
C139 C140 C141 119.8(4) . .
C139 C140 H140 120.1 . .
C141 C140 H140 120.1 . .
C140 C141 C142 118.8(3) . .
C140 C141 C143 124.5(4) . .
C142 C141 C143 116.7(3) . .
N28 C142 N29 116.3(3) . .
N28 C142 C141 121.2(3) . .
N29 C142 C141 122.6(3) . .
C144 C143 C141 120.4(4) . .
C144 C143 H143 119.8 . .
C141 C143 H143 119.8 . .
C143 C144 C145 119.1(4) . .
C143 C144 H144 120.4 . .
C145 C144 H144 120.4 . .
N29 C145 C144 123.2(4) . .
N29 C145 H145 118.4 . .
C144 C145 H145 118.4 . .
C222 N34 C119 119.4(10) . .
C119 N34 Ag3' 121.9(6) . 2_656
C227 N35 C223 116.9(9) . .
C230 N36 C227 115.2(11) . .
N34 C222 C223 120.6(10) . .
N34 C222 H222 119.7 . .
C223 C222 H222 119.7 . .
N35 C223 C224 124.7(10) . .
N35 C223 C222 116.6(9) . .
C224 C223 C222 118.7(9) . .
C225 C224 C223 118.2(11) . .
C225 C224 H224 120.9 . .
C223 C224 H224 120.9 . .
C224 C225 C226 118.3(11) . .
C224 C225 H225 120.8 . .
C226 C225 H225 120.8 . .
C227 C226 C228 118.8(11) . .
C227 C226 C225 117.4(10) . .
C228 C226 C225 123.7(11) . .
N35 C227 N36 112.4(10) . .
N35 C227 C226 124.3(10) . .
N36 C227 C226 123.3(10) . .
C229 C228 C226 119.8(13) . .
C229 C228 H228 120.1 . .
C226 C228 H228 120.1 . .
C228 C229 C230 117.3(14) . .
C228 C229 H229 121.3 . .
C230 C229 H229 121.3 . .
N36 C230 C229 125.3(14) . .
N36 C230 H230 117.4 . .
C229 C230 H230 117.4 . .
N1 Ag3' N35 99.9(3) . 2_656
N1 Ag3' N34 105.2(3) . 2_656
N1 Ag3' Ag4 85.58(15) . .
N35 Ag3' Ag4 173.0(3) 2_656 .
N34 Ag3' Ag4 106.9(2) 2_656 .
O1 S1 O3 112.3(2) . .
O1 S1 O2 112.81(18) . .
O3 S1 O2 113.62(18) . .
O1 S1 C202 120.3(3) . 2_656
O3 S1 C202 93.5(3) . 2_656
O2 S1 C202 102.7(3) . 2_656
O1 S1 C201 91.3(3) . .
O3 S1 C201 115.9(3) . .
O2 S1 C201 109.0(3) . .
C202 S1 C201 30.6(3) 2_656 .
C202 C201 S1 110.8(5) . .
C202 C201 H20A 109.5 . .
S1 C201 H20A 109.5 . .
C202 C201 H20B 109.5 . .
S1 C201 H20B 109.5 . .
H20A C201 H20B 108.1 . .
C201 C202 S1 110.1(5) . 2_656
C201 C202 H20C 109.6 . .
S1 C202 H20C 109.6 2_656 .
C201 C202 H20D 109.6 . .
S1 C202 H20D 109.6 2_656 .
H20C C202 H20D 108.2 . .
O2A S1A O1A 116.7(7) . .
O2A S1A N1A 115.7(11) . .
O1A S1A N1A 111.9(10) . .
O2A S1A C1A 107.9(9) . .
O1A S1A C1A 110.9(6) . .
N1A S1A C1A 90.5(7) . .
O3A S2A O4A 123.4(12) . .
O3A S2A N1A 117.6(10) . .
O4A S2A N1A 106.8(12) . .
O3A S2A C2A 102.4(7) . .
O4A S2A C2A 104.1(10) . .
N1A S2A C2A 98.2(10) . .
S2A N1A S1A 111.3(10) . .
F2A C1A F1A 112.5(11) . .
F2A C1A F3A 109.1(9) . .
F1A C1A F3A 108.8(13) . .
F2A C1A S1A 110.8(8) . .
F1A C1A S1A 110.7(10) . .
F3A C1A S1A 104.7(8) . .
F4A C2A F6A 110.5(13) . .
F4A C2A F5A 109.9(13) . .
F6A C2A F5A 108.1(12) . .
F4A C2A S2A 108.6(10) . .
F6A C2A S2A 112.1(11) . .
F5A C2A S2A 107.6(10) . .
O2F S1F O1F 114.3(9) . .
O2F S1F N1F 118.9(11) . .
O1F S1F N1F 106.7(10) . .
O2F S1F C1F 104.8(9) . .
O1F S1F C1F 102.2(10) . .
N1F S1F C1F 108.5(10) . .
F2F C1F F1F 108.5(15) . .
F2F C1F F3F 108.7(15) . .
F1F C1F F3F 109.2(16) . .
F2F C1F S1F 112.1(12) . .
F1F C1F S1F 112.9(12) . .
F3F C1F S1F 105.2(15) . .
O3F S2F O4F 115.9(11) . .
O3F S2F N1F 118.2(9) . .
O4F S2F N1F 107.8(11) . .
O3F S2F C2F 102.1(8) . .
O4F S2F C2F 102.0(9) . .
N1F S2F C2F 109.2(10) . .
F5F C2F F6F 113.7(14) . .
F5F C2F F4F 109.1(14) . .
F6F C2F F4F 106.5(14) . .
F5F C2F S2F 110.4(13) . .
F6F C2F S2F 108.7(12) . .
F4F C2F S2F 108.3(11) . .
S1F N1F S2F 136.0(14) . .
O2B S1B O1B 112.5(5) . .
O2B S1B N1B 121.2(5) . .
O1B S1B N1B 96.4(5) . .
O2B S1B C1B 113.1(5) . .
O1B S1B C1B 104.0(4) . .
N1B S1B C1B 107.3(5) . .
O3B S2B N1B 116.8(6) . .
O3B S2B O4B 113.0(5) . .
N1B S2B O4B 113.1(4) . .
O3B S2B C2B 109.7(6) . .
N1B S2B C2B 108.8(5) . .
O4B S2B C2B 92.5(5) . .
S2B N1B S1B 125.9(5) . .
F3B C1B F1B 107.5(8) . .
F3B C1B F2B 106.7(7) . .
F1B C1B F2B 106.7(9) . .
F3B C1B S1B 108.9(6) . .
F1B C1B S1B 114.2(8) . .
F2B C1B S1B 112.6(5) . .
F4B C2B F6B 111.7(10) . .
F4B C2B F5B 103.9(9) . .
F6B C2B F5B 105.7(10) . .
F4B C2B S2B 117.9(9) . .
F6B C2B S2B 114.7(7) . .
F5B C2B S2B 100.8(7) . .
S2J N1J S1J 138.3(11) . .
C2J F6J S2J 56.2(10) . .
O1J S1J N1J 119.8(13) . .
O1J S1J O2J 139.6(15) . .
N1J S1J O2J 97.2(10) . .
O1J S1J C1J 104.0(13) . .
N1J S1J C1J 97.3(10) . .
O2J S1J C1J 85.1(11) . .
O3J S2J N1J 115.7(14) . .
O3J S2J C2J 113.9(14) . .
N1J S2J C2J 111.4(12) . .
O3J S2J O4J 110.7(12) . .
N1J S2J O4J 111.0(11) . .
C2J S2J O4J 91.6(10) . .
O3J S2J F6J 94.5(11) . .
N1J S2J F6J 89.6(9) . .
C2J S2J F6J 42.5(8) . .
O4J S2J F6J 134.1(10) . .
F1J C1J F3J 115(2) . .
F1J C1J F2J 104(2) . .
F3J C1J F2J 112(2) . .
F1J C1J S1J 109.1(16) . .
F3J C1J S1J 114.0(18) . .
F2J C1J S1J 101.0(19) . .
F5J C2J F4J 120(2) . .
F5J C2J F6J 125(2) . .
F4J C2J F6J 111(2) . .
F5J C2J S2J 99.2(16) . .
F4J C2J S2J 108.1(19) . .
F6J C2J S2J 81.2(12) . .
O1C S1C O2C 121.4(10) . .
O1C S1C N1C 96.8(9) . .
O2C S1C N1C 107.0(11) . .
O1C S1C C1C 100.3(9) . .
O2C S1C C1C 122.9(11) . .
N1C S1C C1C 104.3(8) . .
O4C S2C O3C 119.8(10) . .
O4C S2C N1C 117.9(7) . .
O3C S2C N1C 104.3(9) . .
O4C S2C C2C 107.9(8) . .
O3C S2C C2C 101.5(8) . .
N1C S2C C2C 103.0(7) . .
S2C N1C S1C 129.6(9) . .
F2C C1C F3C 109.0(14) . .
F2C C1C F1C 104.6(14) . .
F3C C1C F1C 107.7(15) . .
F2C C1C S1C 115.0(13) . .
F3C C1C S1C 111.8(12) . .
F1C C1C S1C 108.2(12) . .
F5C C2C F4C 113.7(12) . .
F5C C2C F6C 95.9(10) . .
F4C C2C F6C 117.1(12) . .
F5C C2C S2C 109.0(9) . .
F4C C2C S2C 108.0(9) . .
F6C C2C S2C 112.5(10) . .
O3I S2I O4I 121.0(12) . .
O3I S2I C2I 104.8(12) . .
O4I S2I C2I 130.0(11) . .
O3I S2I N1I 106.8(12) . .
O4I S2I N1I 91.4(8) . .
C2I S2I N1I 93.9(10) . .
F5I C2I F4I 114(2) . .
F5I C2I F6I 100(2) . .
F4I C2I F6I 103(2) . .
F5I C2I S2I 118.0(19) . .
F4I C2I S2I 114.3(19) . .
F6I C2I S2I 104.2(15) . .
O2I S1I O1I 106.1(11) . .
O2I S1I N1I 116.9(11) . .
O1I S1I N1I 121.8(10) . .
O2I S1I C1I 105.1(9) . .
O1I S1I C1I 102.5(8) . .
N1I S1I C1I 102.1(10) . .
F2I C1I F1I 115.0(15) . .
F2I C1I F3I 105.7(14) . .
F1I C1I F3I 101.1(12) . .
F2I C1I S1I 111.1(13) . .
F1I C1I S1I 112.2(11) . .
F3I C1I S1I 111.0(10) . .
S1I N1I S2I 122.8(11) . .
O2K S1K O1K 134.4(16) . .
O2K S1K N1K 116.5(12) . .
O1K S1K N1K 93.3(13) . .
O2K S1K C1K 104.9(12) . .
O1K S1K C1K 101.2(12) . .
N1K S1K C1K 102.0(11) . .
S2K N1K S1K 119.5(13) . .
C1K F2K F1K 47.0(10) . .
F3K C1K F1K 116.3(19) . .
F3K C1K F2K 129(2) . .
F1K C1K F2K 80.3(15) . .
F3K C1K S1K 102.1(14) . .
F1K C1K S1K 125.9(17) . .
F2K C1K S1K 104.8(14) . .
C1K F1K F2K 52.6(12) . .
F5K C2K F4K 129(2) . .
F5K C2K F6K 102(2) . .
F4K C2K F6K 113(2) . .
F5K C2K S2K 111.3(19) . .
F4K C2K S2K 97.8(14) . .
F6K C2K S2K 100.6(15) . .
O3K S2K O4K 125.0(15) . .
O3K S2K N1K 122.0(16) . .
O4K S2K N1K 108.7(13) . .
O3K S2K C2K 105.6(16) . .
O4K S2K C2K 83.1(11) . .
N1K S2K C2K 100.6(12) . .
O1D S1D O2D 129.1(13) . .
O1D S1D N1D 109.9(9) . .
O2D S1D N1D 111.6(11) . .
O1D S1D C1D 95.6(8) . .
O2D S1D C1D 100.3(10) . .
N1D S1D C1D 105.5(8) . .
O4D S2D O3D 112.6(9) . .
O4D S2D N1D 110.0(8) . .
O3D S2D N1D 119.1(9) . .
O4D S2D C2D 104.8(8) . .
O3D S2D C2D 108.5(9) . .
N1D S2D C2D 100.2(7) . .
S1D N1D S2D 124.2(8) . .
F5D C2D F6D 109.4(10) . .
F5D C2D F4D 108.8(10) . .
F6D C2D F4D 104.5(9) . .
F5D C2D S2D 106.7(13) . .
F6D C2D S2D 108.2(12) . .
F4D C2D S2D 119.0(13) . .
F1D C1D F2D 122.4(15) . .
F1D C1D F3D 103.8(13) . .
F2D C1D F3D 120.7(14) . .
F1D C1D S1D 94.9(10) . .
F2D C1D S1D 107.6(10) . .
F3D C1D S1D 102.9(11) . .
O1G S1G O2G 121(2) . .
O1G S1G N1G 105.1(19) . .
O2G S1G N1G 109(2) . .
O1G S1G C1G 108.0(18) . .
O2G S1G C1G 101.9(18) . .
N1G S1G C1G 112.8(17) . .
O3G S2G O4G 121(2) . .
O3G S2G N1G 109.3(18) . .
O4G S2G N1G 107.7(19) . .
O3G S2G C2G 105.8(17) . .
O4G S2G C2G 98.7(17) . .
N1G S2G C2G 113.6(16) . .
S1G N1G S2G 133(2) . .
F2G C1G F1G 108.5(14) . .
F2G C1G F3G 107.8(15) . .
F1G C1G F3G 105.7(15) . .
F2G C1G S1G 123.7(17) . .
F1G C1G S1G 111.3(17) . .
F3G C1G S1G 97.9(16) . .
F4G C2G F6G 108.8(10) . .
F4G C2G F5G 108.3(10) . .
F6G C2G F5G 108.4(10) . .
F4G C2G S2G 111.0(9) . .
F6G C2G S2G 110.3(9) . .
F5G C2G S2G 110.0(9) . .
O2M S1M O1M 110.3(13) . .
O2M S1M N1M 120.0(12) . .
O1M S1M N1M 124.8(14) . .
O2M S1M C1M 96.2(10) . .
O1M S1M C1M 99.7(11) . .
N1M S1M C1M 96.2(11) . .
S2M N1M S1M 126.6(14) . .
O4M S2M O3M 117.9(19) . .
O4M S2M N1M 116.6(16) . .
O3M S2M N1M 100.6(14) . .
O4M S2M C2M 107.2(16) . .
O3M S2M C2M 81.1(13) . .
N1M S2M C2M 128.2(15) . .
F1M C1M F2M 113(2) . .
F1M C1M F3M 115(2) . .
F2M C1M F3M 118(2) . .
F1M C1M S1M 103.9(18) . .
F2M C1M S1M 100.6(14) . .
F3M C1M S1M 102.9(14) . .
F4M C2M F6M 112(2) . .
F4M C2M F5M 107(2) . .
F6M C2M F5M 104(2) . .
F4M C2M S2M 124(2) . .
F6M C2M S2M 107.8(19) . .
F5M C2M S2M 99.8(17) . .
C2M F5M F5M 143(4) . 2_657
O1N S1N O2N 121.5(11) . .
O1N S1N N1N 114.0(11) . .
O2N S1N N1N 108.5(10) . .
O1N S1N C1N 110.2(10) . .
O2N S1N C1N 110.2(10) . .
N1N S1N C1N 87.1(10) . .
S1N N1N S2N 120.3(11) . .
F2N C1N F3N 130.2(18) . .
F2N C1N F1N 92.7(17) . .
F3N C1N F1N 99.9(17) . .
F2N C1N S1N 113.8(14) . .
F3N C1N S1N 110.0(13) . .
F1N C1N S1N 102.5(14) . .
O4N S2N O3N 121.3(14) . .
O4N S2N N1N 115.3(12) . .
O3N S2N N1N 105.7(12) . .
O4N S2N C2N 106.2(12) . .
O3N S2N C2N 105.0(11) . .
N1N S2N C2N 101.1(11) . .
F4N C2N F5N 109(2) . .
F4N C2N F6N 102(2) . .
F5N C2N F6N 106(2) . .
F4N C2N S2N 115(2) . .
F5N C2N S2N 104.3(16) . .
F6N C2N S2N 119.8(19) . .
O1E S1E O2E 111.5(9) . .
O1E S1E N1E 118.0(7) . .
O2E S1E N1E 113.3(8) . .
O1E S1E C1E 111.2(8) . .
O2E S1E C1E 104.8(8) . .
N1E S1E C1E 96.1(7) . .
O3E S2E O4E 118.2(9) . .
O3E S2E N1E 116.1(6) . .
O4E S2E N1E 112.0(9) . .
O3E S2E C2E 106.8(8) . .
O4E S2E C2E 99.4(9) . .
N1E S2E C2E 101.2(8) . .
S2E N1E S1E 123.7(8) . .
F3E C1E F2E 112.1(13) . .
F3E C1E F1E 114.7(14) . .
F2E C1E F1E 111.4(14) . .
F3E C1E S1E 115.1(11) . .
F2E C1E S1E 98.4(9) . .
F1E C1E S1E 103.7(11) . .
F5E C2E F4E 115.0(16) . .
F5E C2E F6E 114.5(16) . .
F4E C2E F6E 114.2(16) . .
F5E C2E S2E 104.6(13) . .
F4E C2E S2E 101.1(12) . .
F6E C2E S2E 105.5(12) . .
O4H S2H O3H 119.5(16) . .
O4H S2H N1H 105.4(14) . .
O3H S2H N1H 100.4(13) . .
O4H S2H C2H 114.3(12) . .
O3H S2H C2H 116.9(15) . .
N1H S2H C2H 94.7(11) . .
O1H S1H O2H 121.2(16) . .
O1H S1H N1H 105.0(14) . .
O2H S1H N1H 115.0(12) . .
O1H S1H C1H 112.2(15) . .
O2H S1H C1H 93.7(14) . .
N1H S1H C1H 109.2(13) . .
F3H C1H F1H 109(2) . .
F3H C1H F2H 111(2) . .
F1H C1H F2H 121(3) . .
F3H C1H S1H 115.7(19) . .
F1H C1H S1H 94.8(15) . .
F2H C1H S1H 104(2) . .
S1H N1H S2H 110.6(11) . .
F6H C2H F5H 117.0(18) . .
F6H C2H F4H 103.5(17) . .
F5H C2H F4H 115.9(18) . .
F6H C2H S2H 109.0(14) . .
F5H C2H S2H 107.7(15) . .
F4H C2H S2H 102.7(14) . .
O4L S2L O3L 107.7(14) . .
O4L S2L N1L 137.6(13) . .
O3L S2L N1L 100.6(14) . .
O4L S2L C2L 108.9(11) . .
O3L S2L C2L 98.2(14) . .
N1L S2L C2L 97.2(11) . .
S1L N1L S2L 114.0(13) . .
F6L C2L F5L 129(2) . .
F6L C2L F4L 91(2) . .
F5L C2L F4L 99(2) . .
F6L C2L S2L 127(2) . .
F5L C2L S2L 102.2(15) . .
F4L C2L S2L 93.8(18) . .
O2L S1L O1L 119.9(18) . .
O2L S1L N1L 117.6(16) . .
O1L S1L N1L 104.0(14) . .
O2L S1L C1L 101.0(16) . .
O1L S1L C1L 99.8(14) . .
N1L S1L C1L 113.3(13) . .
F1L C1L F3L 110(2) . .
F1L C1L F2L 126(3) . .
F3L C1L F2L 101(2) . .
F1L C1L S1L 106.1(18) . .
F3L C1L S1L 109(2) . .
F2L C1L S1L 103.3(18) . .
N1S C1S C2S 178.3(8) . .
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 175.2(8) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 171.4(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 . .
N4S C7S C8S 171(2) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C12S C11S H11A 109.5 . .
C12S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
C12S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
N6S C12S C11S 170.8(13) . .
N7S C13S C14S 154.0(14) . .
N7S C13S C14A 163.7(11) . .
N9A C17A C18A 144(3) . .
N9S C17S C18S 173(3) . .
N10S C19S C20S 156(4) . .
N10A C19A C20A 164(4) . .
N11S C21S C22S 143.7(18) . .
N11A C21A C22A 160(3) . .
N12S C23S C24S 164(3) . .
C32S O1S C35S 114.5(7) . .
O1S C32S C34S 111.4(8) . .
O1S C32S C33S 108.2(8) . .
C34S C32S C33S 109.0(9) . .
O1S C32S H32S 109.4 . .
C34S C32S H32S 109.4 . .
C33S C32S H32S 109.4 . .
C32S C33S H33A 109.5 . .
C32S C33S H33B 109.5 . .
H33A C33S H33B 109.5 . .
C32S C33S H33C 109.5 . .
H33A C33S H33C 109.5 . .
H33B C33S H33C 109.5 . .
C32S C34S H34A 109.5 . .
C32S C34S H34B 109.5 . .
H34A C34S H34B 109.5 . .
C32S C34S H34C 109.5 . .
H34A C34S H34C 109.5 . .
H34B C34S H34C 109.5 . .
C36S C35S O1S 110.0(11) . .
C36S C35S C37S 104.2(12) . .
O1S C35S C37S 103.7(9) . .
C36S C35S H35S 112.7 . .
O1S C35S H35S 112.7 . .
C37S C35S H35S 112.7 . .
C35S C36S H36A 109.5 . .
C35S C36S H36B 109.5 . .
H36A C36S H36B 109.5 . .
C35S C36S H36C 109.5 . .
H36A C36S H36C 109.5 . .
H36B C36S H36C 109.5 . .
C35S C37S H37A 109.5 . .
C35S C37S H37B 109.5 . .
H37A C37S H37B 109.5 . .
C35S C37S H37C 109.5 . .
H37A C37S H37C 109.5 . .
H37B C37S H37C 109.5 . .
N5S C9S C10S 176(3) . .
N5A C9A C10A 146(3) . .
N5B C9B C10B 126.0(19) . .
N5C C9C C10C 143(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N16 2.269(4) .
Ag1 N6 2.281(4) .
Ag1 N8 2.427(3) 2_656
Ag1 N7 2.432(4) 2_656
Ag1 Ag2 2.8719(4) .
Ag2 N5 2.246(3) .
Ag2 N15 2.272(3) .
Ag2 N14 2.409(3) .
Ag2 N4 2.481(3) .
Ag3 N19 2.132(6) .
Ag3 N25 2.393(6) 2_656
Ag3 N1 2.394(6) .
Ag3 N24 2.448(9) 2_656
Ag3 Ag4 2.8561(6) .
Ag4 N18 2.269(4) .
Ag4 N2 2.269(4) .
Ag4 N17 2.426(3) .
Ag4 N3 2.428(3) .
Ag4 Ag3' 2.8977(19) .
Ag5 N29 2.276(3) .
Ag5 N21 2.319(3) 2_656
Ag5 N12 2.373(3) .
Ag5 N13 2.446(3) .
Ag5 Ag6 2.8117(4) 2_656
Ag6 N22 2.251(3) .
Ag6 N28 2.275(3) 2_656
Ag6 N27 2.374(3) 2_656
Ag6 N23 2.461(3) .
N1 C1 1.335(7) .
N1 C5 1.340(7) .
N1 Ag3' 1.835(7) .
N2 C8 1.317(6) .
N2 C5 1.359(6) .
N3 C9 1.262(5) .
N3 C10 1.425(5) .
N4 C22 1.296(5) .
N4 C19 1.400(5) .
N5 C27 1.344(5) .
N5 C23 1.349(5) .
N6 C30 1.326(6) .
N6 C27 1.376(5) .
N7 C37 1.289(5) .
N7 C34 1.411(5) .
N8 C38 1.322(5) .
N8 C42 1.348(5) .
N9 C45 1.325(5) .
N9 C42 1.366(5) .
N10 C31 1.411(5) .
N10 C16 1.419(4) .
N10 C13 1.423(5) .
C1 C2 1.390(10) .
C1 H1 0.9500 .
C2 C3 1.346(10) .
C2 H2 0.9500 .
C3 C4 1.396(8) .
C3 H3 0.9500 .
C4 C5 1.418(8) .
C4 C6 1.421(8) .
C6 C7 1.370(8) .
C6 H6 0.9500 .
C7 C8 1.408(7) .
C7 H7 0.9500 .
C8 C9 1.476(6) .
C9 H9 0.9500 .
C10 C15 1.391(5) .
C10 C11 1.393(5) .
C11 C12 1.379(5) .
C11 H11 0.9500 .
C12 C13 1.400(5) .
C12 H12 0.9500 .
C13 C14 1.391(5) .
C14 C15 1.372(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.385(5) .
C16 C21 1.396(5) .
C17 C18 1.386(5) .
C17 H17 0.9500 .
C18 C19 1.392(5) .
C18 H18 0.9500 .
C19 C20 1.394(5) .
C20 C21 1.383(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.466(5) .
C22 H22 0.9500 .
C23 C24 1.396(5) .
C24 C25 1.368(6) .
C24 H24 0.9500 .
C25 C26 1.410(6) .
C25 H25 0.9500 .
C26 C27 1.411(6) .
C26 C28 1.412(6) .
C28 C29 1.380(7) .
C28 H28 0.9500 .
C29 C30 1.406(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.403(5) .
C31 C36 1.411(5) .
C32 C33 1.378(6) .
C32 H32 0.9500 .
C33 C34 1.402(6) .
C33 H33 0.9500 .
C34 C35 1.384(5) .
C35 C36 1.363(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.477(6) .
C37 H37 0.9500 .
C38 C39 1.396(6) .
C39 C40 1.374(7) .
C39 H39 0.9500 .
C40 C41 1.397(7) .
C40 H40 0.9500 .
C41 C43 1.420(6) .
C41 C42 1.423(5) .
C43 C44 1.339(7) .
C43 H43 0.9500 .
C44 C45 1.398(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N11 C51 1.323(5) .
N11 C55 1.359(5) .
N12 C58 1.319(5) .
N12 C55 1.367(5) .
N13 C59 1.283(5) .
N13 C60 1.428(5) .
N14 C72 1.273(5) .
N14 C69 1.415(5) .
N15 C73 1.341(5) .
N15 C77 1.348(5) .
N16 C80 1.324(5) .
N16 C77 1.373(5) .
N17 C87 1.286(5) .
N17 C84 1.410(4) .
N18 C88 1.323(5) .
N18 C92 1.356(5) .
N19 C95 1.336(7) .
N19 C92 1.361(7) .
N20 C63 1.405(5) .
N20 C81 1.410(5) .
N20 C66 1.416(5) .
C51 C52 1.409(6) .
C51 H51 0.9500 .
C52 C53 1.353(6) .
C52 H52 0.9500 .
C53 C54 1.425(6) .
C53 H53 0.9500 .
C54 C55 1.418(5) .
C54 C56 1.420(6) .
C56 C57 1.354(6) .
C56 H56 0.9500 .
C57 C58 1.403(6) .
C57 H57 0.9500 .
C58 C59 1.483(6) .
C59 H59 0.9500 .
C60 C65 1.381(6) .
C60 C61 1.394(5) .
C61 C62 1.372(5) .
C61 H61 0.9500 .
C62 C63 1.388(5) .
C62 H62 0.9500 .
C63 C64 1.412(5) .
C64 C65 1.368(6) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C67 1.389(5) .
C66 C71 1.393(5) .
C67 C68 1.385(5) .
C67 H67 0.9500 .
C68 C69 1.384(5) .
C68 H68 0.9500 .
C69 C70 1.394(5) .
C70 C71 1.379(5) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 C73 1.454(5) .
C72 H72 0.9500 .
C73 C74 1.395(5) .
C74 C75 1.354(6) .
C74 H74 0.9500 .
C75 C76 1.400(6) .
C75 H75 0.9500 .
C76 C78 1.396(6) .
C76 C77 1.419(6) .
C78 C79 1.359(6) .
C78 H78 0.9500 .
C79 C80 1.395(6) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.398(5) .
C81 C86 1.398(5) .
C82 C83 1.372(5) .
C82 H82 0.9500 .
C83 C84 1.404(5) .
C83 H83 0.9500 .
C84 C85 1.383(5) .
C85 C86 1.388(5) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C88 1.465(5) .
C87 H87 0.9500 .
C88 C89 1.431(6) .
C89 C90 1.362(6) .
C89 H89 0.9500 .
C90 C91 1.393(8) .
C90 H90 0.9500 .
C91 C92 1.430(7) .
C91 C93 1.430(7) .
C93 C94 1.329(10) .
C93 H93 0.9500 .
C94 C95 1.404(10) .
C94 H94 0.9500 .
C95 H95 0.9500 .
N21 C101 1.323(5) .
N21 C105 1.375(5) .
N22 C108 1.331(4) .
N22 C105 1.344(5) .
N23 C109 1.271(5) .
N23 C110 1.418(4) .
N24 C122 1.302(9) .
N24 C119 1.414(8) .
N25 C123 1.303(9) .
N25 C127 1.340(9) .
N26 C130 1.337(10) .
N26 C127 1.354(10) .
N27 C137 1.280(5) .
N27 C134 1.413(4) .
N28 C138 1.325(4) .
N28 C142 1.356(4) .
N29 C145 1.333(5) .
N29 C142 1.366(4) .
N30 C116 1.411(5) .
N30 C131 1.419(5) .
N30 C113 1.427(4) .
C101 C102 1.409(6) .
C101 H101 0.9500 .
C102 C103 1.354(6) .
C102 H102 0.9500 .
C103 C104 1.395(6) .
C103 H103 0.9500 .
C104 C105 1.415(5) .
C104 C106 1.416(6) .
C106 C107 1.358(6) .
C106 H106 0.9500 .
C107 C108 1.396(5) .
C107 H107 0.9500 .
C108 C109 1.480(5) .
C109 H109 0.9500 .
C110 C111 1.385(5) .
C110 C115 1.400(5) .
C111 C112 1.385(5) .
C111 H111 0.9500 .
C112 C113 1.391(5) .
C112 H112 0.9500 .
C113 C114 1.388(5) .
C114 C115 1.386(5) .
C114 H114 0.9500 .
C115 H115 0.9500 .
C116 C117 1.398(5) .
C116 C121 1.414(5) .
C117 C118 1.368(5) .
C117 H117 0.9500 .
C118 C119 1.392(6) .
C118 H118 0.9500 .
C119 C120 1.378(7) .
C119 N34 1.502(12) .
C120 C121 1.370(6) .
C120 H120 0.9500 .
C121 H121 0.9500 .
C122 C123 1.470(10) .
C122 H122 0.9500 .
C123 C124 1.390(10) .
C124 C125 1.363(11) .
C124 H124 0.9500 .
C125 C126 1.407(11) .
C125 H125 0.9500 .
C126 C128 1.410(11) .
C126 C127 1.413(10) .
C128 C129 1.346(12) .
C128 H128 0.9500 .
C129 C130 1.396(12) .
C129 H129 0.9500 .
C130 H130 0.9500 .
C131 C136 1.389(5) .
C131 C132 1.396(5) .
C132 C133 1.354(5) .
C132 H132 0.9500 .
C133 C134 1.392(5) .
C133 H133 0.9500 .
C134 C135 1.398(5) .
C135 C136 1.391(5) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 C138 1.466(5) .
C137 H137 0.9500 .
C138 C139 1.422(5) .
C139 C140 1.364(6) .
C139 H139 0.9500 .
C140 C141 1.387(5) .
C140 H140 0.9500 .
C141 C142 1.415(5) .
C141 C143 1.431(5) .
C143 C144 1.339(6) .
C143 H143 0.9500 .
C144 C145 1.416(5) .
C144 H144 0.9500 .
C145 H145 0.9500 .
N34 C222 1.290(11) .
N34 Ag3' 2.477(13) 2_656
N35 C227 1.328(11) .
N35 C223 1.337(11) .
N35 Ag3' 2.423(10) 2_656
N36 C230 1.365(13) .
N36 C227 1.384(12) .
C222 C223 1.463(11) .
C222 H222 0.9500 .
C223 C224 1.393(12) .
C224 C225 1.388(12) .
C224 H224 0.9500 .
C225 C226 1.426(12) .
C225 H225 0.9500 .
C226 C227 1.401(12) .
C226 C228 1.416(13) .
C228 C229 1.375(14) .
C228 H228 0.9500 .
C229 C230 1.421(13) .
C229 H229 0.9500 .
C230 H230 0.9500 .
S1 O1 1.429(3) .
S1 O3 1.440(3) .
S1 O2 1.453(3) .
S1 C202 1.786(7) 2_656
S1 C201 1.834(7) .
C201 C202 1.512(10) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
S1A O2A 1.397(12) .
S1A O1A 1.456(9) .
S1A N1A 1.624(14) .
S1A C1A 1.773(11) .
S2A O3A 1.396(11) .
S2A O4A 1.431(14) .
S2A N1A 1.577(14) .
S2A C2A 1.835(12) .
F1A C1A 1.322(14) .
F2A C1A 1.297(12) .
F3A C1A 1.325(11) .
F4A C2A 1.310(13) .
F5A C2A 1.327(13) .
F6A C2A 1.311(13) .
O2F S1F 1.447(12) .
F2F C1F 1.317(19) .
F1F C1F 1.336(18) .
S1F O1F 1.519(14) .
S1F N1F 1.563(16) .
S1F C1F 1.768(17) .
C1F F3F 1.38(3) .
S2F O3F 1.415(12) .
S2F O4F 1.432(13) .
S2F N1F 1.573(16) .
S2F C2F 1.837(17) .
F4F C2F 1.362(17) .
F6F C2F 1.296(18) .
C2F F5F 1.292(18) .
S1B O2B 1.357(7) .
S1B O1B 1.467(7) .
S1B N1B 1.593(8) .
S1B C1B 1.755(9) .
S2B O3B 1.365(8) .
S2B N1B 1.507(8) .
S2B O4B 1.585(7) .
S2B C2B 1.827(10) .
F1B C1B 1.329(10) .
F2B C1B 1.364(9) .
F3B C1B 1.325(9) .
F4B C2B 1.249(12) .
F5B C2B 1.487(12) .
F6B C2B 1.283(11) .
N1J S2J 1.521(16) .
N1J S1J 1.593(16) .
F6J C2J 1.45(2) .
F6J S2J 2.124(19) .
O1J S1J 1.290(17) .
F1J C1J 1.26(2) .
O2J S1J 1.605(18) .
S1J C1J 1.94(2) .
O3J S2J 1.396(19) .
F5J C2J 1.34(2) .
S2J C2J 1.79(2) .
S2J O4J 1.824(16) .
F4J C2J 1.34(2) .
F3J C1J 1.27(2) .
F2J C1J 1.36(2) .
S1C O1C 1.399(13) .
S1C O2C 1.419(13) .
S1C N1C 1.631(12) .
S1C C1C 1.836(15) .
S2C O4C 1.413(11) .
S2C O3C 1.450(13) .
S2C N1C 1.604(11) .
S2C C2C 1.849(9) .
F1C C1C 1.382(17) .
F2C C1C 1.333(16) .
F3C C1C 1.335(17) .
F4C C2C 1.314(9) .
F5C C2C 1.297(9) .
F6C C2C 1.321(9) .
S2I O3I 1.394(17) .
S2I O4I 1.530(12) .
S2I C2I 1.755(18) .
S2I N1I 1.760(16) .
F5I C2I 1.29(2) .
F4I C2I 1.34(2) .
F6I C2I 1.36(2) .
F3I C1I 1.354(16) .
S1I O2I 1.424(15) .
S1I O1I 1.493(15) .
S1I N1I 1.584(16) .
S1I C1I 1.781(14) .
F2I C1I 1.303(19) .
C1I F1I 1.338(16) .
S1K O2K 1.345(17) .
S1K O1K 1.450(18) .
S1K N1K 1.654(18) .
S1K C1K 1.915(18) .
N1K S2K 1.513(17) .
F2K C1K 1.36(2) .
F2K F1K 1.69(2) .
C1K F3K 1.23(2) .
C1K F1K 1.25(2) .
F4K C2K 1.31(2) .
O4K S2K 1.513(18) .
F5K C2K 1.24(2) .
C2K F6K 1.32(2) .
C2K S2K 1.88(2) .
O3K S2K 1.37(2) .
S1D O1D 1.344(12) .
S1D O2D 1.434(14) .
S1D N1D 1.578(11) .
S1D C1D 1.890(14) .
S2D O4D 1.450(12) .
S2D O3D 1.481(13) .
S2D N1D 1.591(11) .
S2D C2D 1.920(13) .
F1D C1D 1.246(15) .
F2D C1D 1.335(14) .
F3D C1D 1.358(15) .
F4D C2D 1.342(9) .
F5D C2D 1.315(9) .
F6D C2D 1.333(10) .
S1G O1G 1.426(18) .
S1G O2G 1.442(18) .
S1G N1G 1.611(17) .
S1G C1G 1.825(17) .
S2G O3G 1.435(17) .
S2G O4G 1.457(17) .
S2G N1G 1.640(17) .
S2G C2G 1.841(13) .
F1G C1G 1.338(18) .
C1G F2G 1.301(17) .
C1G F3G 1.346(19) .
F4G C2G 1.319(10) .
C2G F6G 1.321(10) .
C2G F5G 1.323(10) .
S1M O2M 1.426(13) .
S1M O1M 1.431(15) .
S1M N1M 1.610(15) .
S1M C1M 1.883(16) .
N1M S2M 1.604(15) .
S2M O4M 1.438(17) .
S2M O3M 1.556(17) .
S2M C2M 1.831(17) .
C1M F1M 1.269(18) .
C1M F2M 1.317(17) .
C1M F3M 1.317(17) .
F6M C2M 1.335(19) .
C2M F4M 1.288(18) .
C2M F5M 1.377(19) .
F5M F5M 1.52(5) 2_657
S1N O1N 1.416(13) .
S1N O2N 1.453(13) .
S1N N1N 1.594(14) .
S1N C1N 1.821(15) .
N1N S2N 1.625(14) .
F1N C1N 1.382(18) .
F2N C1N 1.297(16) .
C1N F3N 1.308(16) .
S2N O4N 1.453(14) .
S2N O3N 1.455(14) .
S2N C2N 1.868(16) .
F5N C2N 1.305(18) .
F6N C2N 1.354(18) .
C2N F4N 1.303(18) .
S1E O1E 1.397(11) .
S1E O2E 1.435(14) .
S1E N1E 1.685(12) .
S1E C1E 1.902(14) .
S2E O3E 1.395(10) .
S2E O4E 1.421(14) .
S2E N1E 1.580(12) .
S2E C2E 1.841(17) .
F2E C1E 1.332(17) .
F1E C1E 1.365(17) .
F3E C1E 1.244(16) .
F4E C2E 1.36(2) .
F5E C2E 1.269(18) .
C2E F6E 1.373(19) .
S2H O4H 1.408(15) .
S2H O3H 1.434(16) .
S2H N1H 1.675(16) .
S2H C2H 1.813(17) .
S1H O1H 1.402(15) .
S1H O2H 1.445(16) .
S1H N1H 1.643(15) .
S1H C1H 1.828(17) .
F3H C1H 1.302(18) .
F5H C2H 1.298(17) .
F2H C1H 1.309(18) .
F1H C1H 1.302(18) .
F6H C2H 1.286(17) .
F4H C2H 1.370(18) .
S2L O4L 1.378(16) .
S2L O3L 1.50(2) .
S2L N1L 1.611(18) .
S2L C2L 1.85(2) .
N1L S1L 1.601(18) .
F6L C2L 1.15(2) .
F4L C2L 1.48(3) .
F5L C2L 1.41(2) .
S1L O2L 1.38(2) .
S1L O1L 1.50(2) .
S1L C1L 1.84(2) .
C1L F1L 1.26(2) .
C1L F3L 1.26(2) .
C1L F2L 1.32(2) .
N1S C1S 1.104(8) .
C1S C2S 1.439(10) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.085(6) .
C3S C4S 1.493(8) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.164(14) .
C5S C6S 1.380(17) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N4S C7S 1.122(13) .
C7S C8S 1.469(14) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N6S C12S 1.075(8) .
C11S C12S 1.471(11) .
C11S H11A 0.9800 .
C11S H11B 0.9800 .
C11S H11C 0.9800 .
N7S C13S 1.104(8) .
C13S C14S 1.559(12) .
C13S C14A 1.563(13) .
N9A C17A 1.209(17) .
C18A C17A 1.493(17) .
N9S C17S 1.146(15) .
C17S C18S 1.458(16) .
C19S N10S 1.195(17) .
C19S C20S 1.463(17) .
C19A N10A 1.170(16) .
C19A C20A 1.436(17) .
C22S C21S 1.534(15) .
N11S C21S 1.154(13) .
N11A C21A 1.179(15) .
C21A C22A 1.520(16) .
N12S C23S 1.208(14) .
C23S C24S 1.419(16) .
O1S C32S 1.426(9) .
O1S C35S 1.457(11) .
C32S C34S 1.466(15) .
C32S C33S 1.510(13) .
C32S H32S 1.0000 .
C33S H33A 0.9800 .
C33S H33B 0.9800 .
C33S H33C 0.9800 .
C34S H34A 0.9800 .
C34S H34B 0.9800 .
C34S H34C 0.9800 .
C35S C36S 1.452(18) .
C35S C37S 1.530(16) .
C35S H35S 1.0000 .
C36S H36A 0.9800 .
C36S H36B 0.9800 .
C36S H36C 0.9800 .
C37S H37A 0.9800 .
C37S H37B 0.9800 .
C37S H37C 0.9800 .
N5S C9S 1.158(14) .
C9S C10S 1.492(14) .
C9A N5A 1.190(17) .
C9A C10A 1.513(17) .
N5B C9B 1.228(17) .
C9B C10B 1.548(17) .
N5C C9C 1.198(19) .
C9C C10C 1.50(2) .
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_4
C5 N1 C1 C2 -2.3(12) . .
Ag3 N1 C1 C2 162.0(8) . .
N1 C1 C2 C3 -1.7(15) . .
C1 C2 C3 C4 3.1(14) . .
C2 C3 C4 C5 -0.6(12) . .
C2 C3 C4 C6 179.7(8) . .
C1 N1 C5 N2 -173.5(6) . .
Ag3' N1 C5 N2 26.1(7) . .
Ag3 N1 C5 N2 24.0(6) . .
C1 N1 C5 C4 4.9(9) . .
Ag3' N1 C5 C4 -155.5(4) . .
Ag3 N1 C5 C4 -157.6(4) . .
C8 N2 C5 N1 -177.6(5) . .
Ag4 N2 C5 N1 9.2(6) . .
C8 N2 C5 C4 4.0(7) . .
Ag4 N2 C5 C4 -169.2(4) . .
C3 C4 C5 N1 -3.5(9) . .
C6 C4 C5 N1 176.2(5) . .
C3 C4 C5 N2 174.8(6) . .
C6 C4 C5 N2 -5.5(8) . .
C3 C4 C6 C7 -177.9(7) . .
C5 C4 C6 C7 2.4(9) . .
C4 C6 C7 C8 1.8(9) . .
C5 N2 C8 C7 0.6(8) . .
Ag4 N2 C8 C7 174.3(4) . .
C5 N2 C8 C9 -176.9(5) . .
Ag4 N2 C8 C9 -3.1(6) . .
C6 C7 C8 N2 -3.5(9) . .
C6 C7 C8 C9 174.0(5) . .
C10 N3 C9 C8 173.5(4) . .
Ag4 N3 C9 C8 5.9(6) . .
N2 C8 C9 N3 -2.2(8) . .
C7 C8 C9 N3 -179.9(5) . .
C9 N3 C10 C15 -27.3(6) . .
Ag4 N3 C10 C15 138.6(3) . .
C9 N3 C10 C11 156.9(4) . .
Ag4 N3 C10 C11 -37.2(5) . .
C15 C10 C11 C12 3.8(6) . .
N3 C10 C11 C12 179.7(4) . .
C10 C11 C12 C13 -1.8(6) . .
C11 C12 C13 C14 -1.2(6) . .
C11 C12 C13 N10 178.3(4) . .
C31 N10 C13 C14 133.0(4) . .
C16 N10 C13 C14 -49.9(5) . .
C31 N10 C13 C12 -46.5(5) . .
C16 N10 C13 C12 130.7(4) . .
C12 C13 C14 C15 2.1(6) . .
N10 C13 C14 C15 -177.3(4) . .
C13 C14 C15 C10 -0.1(6) . .
C11 C10 C15 C14 -2.9(6) . .
N3 C10 C15 C14 -178.5(4) . .
C31 N10 C16 C17 136.0(4) . .
C13 N10 C16 C17 -41.1(5) . .
C31 N10 C16 C21 -46.3(5) . .
C13 N10 C16 C21 136.6(4) . .
C21 C16 C17 C18 -1.3(5) . .
N10 C16 C17 C18 176.4(3) . .
C16 C17 C18 C19 1.6(6) . .
C17 C18 C19 C20 -0.8(5) . .
C17 C18 C19 N4 -175.5(3) . .
C22 N4 C19 C18 -25.5(5) . .
Ag2 N4 C19 C18 137.1(3) . .
C22 N4 C19 C20 159.8(4) . .
Ag2 N4 C19 C20 -37.7(4) . .
C18 C19 C20 C21 -0.3(5) . .
N4 C19 C20 C21 174.8(3) . .
C19 C20 C21 C16 0.5(6) . .
C17 C16 C21 C20 0.3(5) . .
N10 C16 C21 C20 -177.4(3) . .
C19 N4 C22 C23 172.0(3) . .
Ag2 N4 C22 C23 7.0(4) . .
C27 N5 C23 C24 1.0(6) . .
Ag2 N5 C23 C24 171.4(3) . .
C27 N5 C23 C22 -176.2(4) . .
Ag2 N5 C23 C22 -5.8(5) . .
N4 C22 C23 N5 -1.5(6) . .
N4 C22 C23 C24 -178.8(4) . .
N5 C23 C24 C25 -4.0(7) . .
C22 C23 C24 C25 173.2(4) . .
C23 C24 C25 C26 2.5(7) . .
C24 C25 C26 C27 1.6(8) . .
C24 C25 C26 C28 -178.5(6) . .
C23 N5 C27 N6 -176.8(4) . .
Ag2 N5 C27 N6 13.3(5) . .
C23 N5 C27 C26 3.4(6) . .
Ag2 N5 C27 C26 -166.5(4) . .
C30 N6 C27 N5 -175.4(4) . .
Ag1 N6 C27 N5 34.1(5) . .
C30 N6 C27 C26 4.4(7) . .
Ag1 N6 C27 C26 -146.1(4) . .
C25 C26 C27 N5 -4.7(7) . .
C28 C26 C27 N5 175.4(5) . .
C25 C26 C27 N6 175.5(5) . .
C28 C26 C27 N6 -4.4(8) . .
C25 C26 C28 C29 -179.3(6) . .
C27 C26 C28 C29 0.5(10) . .
C26 C28 C29 C30 3.1(11) . .
C27 N6 C30 C29 -0.6(9) . .
Ag1 N6 C30 C29 150.3(5) . .
C28 C29 C30 N6 -3.2(11) . .
C16 N10 C31 C32 159.5(4) . .
C13 N10 C31 C32 -23.5(6) . .
C16 N10 C31 C36 -22.7(5) . .
C13 N10 C31 C36 154.3(4) . .
C36 C31 C32 C33 -2.6(6) . .
N10 C31 C32 C33 175.2(4) . .
C31 C32 C33 C34 0.2(7) . .
C32 C33 C34 C35 2.1(7) . .
C32 C33 C34 N7 -172.5(4) . .
C37 N7 C34 C35 162.2(4) . .
Ag1 N7 C34 C35 -28.1(5) 2_656 .
C37 N7 C34 C33 -23.2(7) . .
Ag1 N7 C34 C33 146.4(4) 2_656 .
C33 C34 C35 C36 -1.9(6) . .
N7 C34 C35 C36 173.0(4) . .
C34 C35 C36 C31 -0.5(6) . .
C32 C31 C36 C35 2.8(6) . .
N10 C31 C36 C35 -175.0(4) . .
C34 N7 C37 C38 173.6(4) . .
Ag1 N7 C37 C38 3.6(6) 2_656 .
C42 N8 C38 C39 -1.0(7) . .
Ag1 N8 C38 C39 -179.4(4) 2_656 .
C42 N8 C38 C37 -177.0(4) . .
Ag1 N8 C38 C37 4.6(6) 2_656 .
N7 C37 C38 N8 -5.6(7) . .
N7 C37 C38 C39 178.2(5) . .
N8 C38 C39 C40 2.4(9) . .
C37 C38 C39 C40 178.4(5) . .
C38 C39 C40 C41 -1.8(9) . .
C39 C40 C41 C43 -177.4(6) . .
C39 C40 C41 C42 0.0(9) . .
C38 N8 C42 N9 177.0(4) . .
Ag1 N8 C42 N9 -4.7(5) 2_656 .
C38 N8 C42 C41 -0.9(6) . .
Ag1 N8 C42 C41 177.3(3) 2_656 .
C45 N9 C42 N8 -177.0(4) . .
C45 N9 C42 C41 0.9(6) . .
C40 C41 C42 N8 1.4(7) . .
C43 C41 C42 N8 179.0(4) . .
C40 C41 C42 N9 -176.4(5) . .
C43 C41 C42 N9 1.2(7) . .
C40 C41 C43 C44 175.0(6) . .
C42 C41 C43 C44 -2.4(7) . .
C41 C43 C44 C45 1.5(7) . .
C42 N9 C45 C44 -2.0(7) . .
C43 C44 C45 N9 0.8(8) . .
C55 N11 C51 C52 -0.7(6) . .
N11 C51 C52 C53 -0.3(7) . .
C51 C52 C53 C54 0.4(7) . .
C52 C53 C54 C55 0.5(6) . .
C52 C53 C54 C56 177.2(4) . .
C51 N11 C55 N12 -174.3(4) . .
C51 N11 C55 C54 1.6(6) . .
C58 N12 C55 N11 176.6(4) . .
Ag5 N12 C55 N11 25.9(4) . .
C58 N12 C55 C54 0.7(6) . .
Ag5 N12 C55 C54 -150.1(3) . .
C56 C54 C55 N11 -178.5(4) . .
C53 C54 C55 N11 -1.5(6) . .
C56 C54 C55 N12 -2.9(6) . .
C53 C54 C55 N12 174.1(4) . .
C55 C54 C56 C57 2.6(6) . .
C53 C54 C56 C57 -174.1(5) . .
C54 C56 C57 C58 -0.4(7) . .
C55 N12 C58 C57 1.8(6) . .
Ag5 N12 C58 C57 154.0(4) . .
C55 N12 C58 C59 -175.6(4) . .
Ag5 N12 C58 C59 -23.3(5) . .
C56 C57 C58 N12 -2.0(8) . .
C56 C57 C58 C59 175.3(5) . .
C60 N13 C59 C58 171.8(4) . .
Ag5 N13 C59 C58 6.2(5) . .
N12 C58 C59 N13 11.5(7) . .
C57 C58 C59 N13 -166.0(5) . .
C59 N13 C60 C65 2.0(7) . .
Ag5 N13 C60 C65 166.0(3) . .
C59 N13 C60 C61 -174.2(4) . .
Ag5 N13 C60 C61 -10.1(5) . .
C65 C60 C61 C62 -6.2(6) . .
N13 C60 C61 C62 170.2(4) . .
C60 C61 C62 C63 -0.7(6) . .
C61 C62 C63 N20 -170.3(4) . .
C61 C62 C63 C64 7.8(6) . .
C81 N20 C63 C62 -27.0(6) . .
C66 N20 C63 C62 140.9(4) . .
C81 N20 C63 C64 154.9(4) . .
C66 N20 C63 C64 -37.2(5) . .
C62 C63 C64 C65 -8.2(6) . .
N20 C63 C64 C65 170.0(4) . .
C63 C64 C65 C60 1.3(7) . .
C61 C60 C65 C64 5.9(7) . .
N13 C60 C65 C64 -170.1(4) . .
C63 N20 C66 C67 -45.6(5) . .
C81 N20 C66 C67 122.9(4) . .
C63 N20 C66 C71 134.7(4) . .
C81 N20 C66 C71 -56.8(5) . .
C71 C66 C67 C68 0.1(6) . .
N20 C66 C67 C68 -179.6(3) . .
C66 C67 C68 C69 0.5(6) . .
C67 C68 C69 C70 -0.8(6) . .
C67 C68 C69 N14 178.8(3) . .
C72 N14 C69 C68 174.1(3) . .
Ag2 N14 C69 C68 -24.3(4) . .
C72 N14 C69 C70 -6.3(5) . .
Ag2 N14 C69 C70 155.3(3) . .
C68 C69 C70 C71 0.5(5) . .
N14 C69 C70 C71 -179.1(3) . .
C69 C70 C71 C66 0.1(6) . .
C67 C66 C71 C70 -0.4(6) . .
N20 C66 C71 C70 179.3(3) . .
C69 N14 C72 C73 175.9(3) . .
Ag2 N14 C72 C73 12.0(4) . .
C77 N15 C73 C74 0.1(5) . .
Ag2 N15 C73 C74 168.9(3) . .
C77 N15 C73 C72 179.0(3) . .
Ag2 N15 C73 C72 -12.1(4) . .
N14 C72 C73 N15 -0.7(5) . .
N14 C72 C73 C74 178.3(4) . .
N15 C73 C74 C75 -0.7(6) . .
C72 C73 C74 C75 -179.7(4) . .
C73 C74 C75 C76 0.3(7) . .
C74 C75 C76 C78 -178.1(4) . .
C74 C75 C76 C77 0.6(6) . .
C73 N15 C77 N16 -177.4(3) . .
Ag2 N15 C77 N16 15.2(5) . .
C73 N15 C77 C76 1.0(5) . .
Ag2 N15 C77 C76 -166.5(3) . .
C80 N16 C77 N15 -177.7(3) . .
Ag1 N16 C77 N15 10.3(5) . .
C80 N16 C77 C76 4.0(5) . .
Ag1 N16 C77 C76 -168.1(3) . .
C78 C76 C77 N15 177.5(4) . .
C75 C76 C77 N15 -1.3(6) . .
C78 C76 C77 N16 -4.2(6) . .
C75 C76 C77 N16 176.9(4) . .
C75 C76 C78 C79 -179.6(5) . .
C77 C76 C78 C79 1.6(7) . .
C76 C78 C79 C80 0.9(7) . .
C77 N16 C80 C79 -1.3(6) . .
Ag1 N16 C80 C79 171.8(4) . .
C78 C79 C80 N16 -1.2(7) . .
C63 N20 C81 C82 -47.0(5) . .
C66 N20 C81 C82 145.0(4) . .
C63 N20 C81 C86 133.6(4) . .
C66 N20 C81 C86 -34.4(5) . .
C86 C81 C82 C83 3.7(6) . .
N20 C81 C82 C83 -175.7(4) . .
C81 C82 C83 C84 -3.3(6) . .
C82 C83 C84 C85 1.4(6) . .
C82 C83 C84 N17 175.7(4) . .
C87 N17 C84 C85 -27.8(6) . .
Ag4 N17 C84 C85 134.0(3) . .
C87 N17 C84 C83 158.2(4) . .
Ag4 N17 C84 C83 -40.0(5) . .
C83 C84 C85 C86 0.1(6) . .
N17 C84 C85 C86 -173.7(4) . .
C84 C85 C86 C81 0.3(6) . .
C82 C81 C86 C85 -2.2(6) . .
N20 C81 C86 C85 177.2(4) . .
C84 N17 C87 C88 176.0(3) . .
Ag4 N17 C87 C88 12.1(5) . .
C92 N18 C88 C89 -1.7(7) . .
Ag4 N18 C88 C89 168.4(4) . .
C92 N18 C88 C87 -179.0(4) . .
Ag4 N18 C88 C87 -8.9(5) . .
N17 C87 C88 N18 -3.0(6) . .
N17 C87 C88 C89 179.6(4) . .
N18 C88 C89 C90 -0.6(8) . .
C87 C88 C89 C90 176.6(5) . .
C88 C89 C90 C91 1.8(9) . .
C89 C90 C91 C92 -0.8(9) . .
C89 C90 C91 C93 178.7(7) . .
C88 N18 C92 N19 -176.1(4) . .
Ag4 N18 C92 N19 14.4(6) . .
C88 N18 C92 C91 2.8(7) . .
Ag4 N18 C92 C91 -166.7(4) . .
C95 N19 C92 N18 -177.8(5) . .
Ag3 N19 C92 N18 31.4(6) . .
C95 N19 C92 C91 3.3(8) . .
Ag3 N19 C92 C91 -147.5(5) . .
C90 C91 C92 N18 -1.6(9) . .
C93 C91 C92 N18 178.9(6) . .
C90 C91 C92 N19 177.3(5) . .
C93 C91 C92 N19 -2.3(9) . .
C90 C91 C93 C94 179.8(8) . .
C92 C91 C93 C94 -0.7(12) . .
C91 C93 C94 C95 2.2(14) . .
C92 N19 C95 C94 -1.7(10) . .
Ag3 N19 C95 C94 150.6(7) . .
C93 C94 C95 N19 -1.1(14) . .
C105 N21 C101 C102 -3.6(6) . .
Ag5 N21 C101 C102 149.7(4) 2_656 .
N21 C101 C102 C103 0.4(7) . .
C101 C102 C103 C104 1.5(8) . .
C102 C103 C104 C105 -0.2(7) . .
C102 C103 C104 C106 179.9(5) . .
C108 N22 C105 N21 -178.3(3) . .
Ag6 N22 C105 N21 15.6(5) . .
C108 N22 C105 C104 3.1(6) . .
Ag6 N22 C105 C104 -163.0(3) . .
C101 N21 C105 N22 -173.6(4) . .
Ag5 N21 C105 N22 32.2(4) 2_656 .
C101 N21 C105 C104 5.0(6) . .
Ag5 N21 C105 C104 -149.2(3) 2_656 .
C103 C104 C105 N22 175.3(4) . .
C106 C104 C105 N22 -4.7(6) . .
C103 C104 C105 N21 -3.2(6) . .
C106 C104 C105 N21 176.7(4) . .
C103 C104 C106 C107 -177.3(5) . .
C105 C104 C106 C107 2.8(7) . .
C104 C106 C107 C108 0.6(7) . .
C105 N22 C108 C107 0.6(6) . .
Ag6 N22 C108 C107 167.2(3) . .
C105 N22 C108 C109 -174.5(3) . .
Ag6 N22 C108 C109 -7.9(5) . .
C106 C107 C108 N22 -2.5(6) . .
C106 C107 C108 C109 172.6(4) . .
C110 N23 C109 C108 170.0(3) . .
Ag6 N23 C109 C108 5.7(4) . .
N22 C108 C109 N23 0.9(6) . .
C107 C108 C109 N23 -174.4(4) . .
C109 N23 C110 C111 -29.1(5) . .
Ag6 N23 C110 C111 133.1(3) . .
C109 N23 C110 C115 158.0(4) . .
Ag6 N23 C110 C115 -39.7(4) . .
C115 C110 C111 C112 -0.2(6) . .
N23 C110 C111 C112 -173.0(4) . .
C110 C111 C112 C113 2.6(6) . .
C111 C112 C113 C114 -3.8(6) . .
C111 C112 C113 N30 175.4(4) . .
C116 N30 C113 C114 -45.1(5) . .
C131 N30 C113 C114 143.4(4) . .
C116 N30 C113 C112 135.7(4) . .
C131 N30 C113 C112 -35.8(5) . .
C112 C113 C114 C115 2.8(6) . .
N30 C113 C114 C115 -176.5(3) . .
C113 C114 C115 C110 -0.5(6) . .
C111 C110 C115 C114 -0.9(6) . .
N23 C110 C115 C114 172.4(3) . .
C131 N30 C116 C117 154.4(4) . .
C113 N30 C116 C117 -16.9(5) . .
C131 N30 C116 C121 -26.3(5) . .
C113 N30 C116 C121 162.4(4) . .
N30 C116 C117 C118 -177.7(4) . .
C121 C116 C117 C118 3.0(6) . .
C116 C117 C118 C119 -3.2(6) . .
C117 C118 C119 C120 2.6(7) . .
C117 C118 C119 N24 169.7(5) . .
C117 C118 C119 N34 -169.4(6) . .
C122 N24 C119 C120 -29.0(11) . .
Ag3 N24 C119 C120 146.6(4) 2_656 .
C122 N24 C119 C118 164.2(8) . .
Ag3 N24 C119 C118 -20.2(8) 2_656 .
C118 C119 C120 C121 -2.0(8) . .
N24 C119 C120 C121 -169.1(6) . .
N34 C119 C120 C121 167.4(7) . .
C119 C120 C121 C116 1.8(7) . .
C117 C116 C121 C120 -2.3(6) . .
N30 C116 C121 C120 178.4(4) . .
C119 N24 C122 C123 -176.0(8) . .
Ag3 N24 C122 C123 8.3(12) 2_656 .
C127 N25 C123 C124 1.2(15) . .
Ag3 N25 C123 C124 180.0(8) 2_656 .
C127 N25 C123 C122 177.8(9) . .
Ag3 N25 C123 C122 -3.4(12) 2_656 .
N24 C122 C123 N25 -3.4(15) . .
N24 C122 C123 C124 173.3(10) . .
N25 C123 C124 C125 -3.5(15) . .
C122 C123 C124 C125 179.9(11) . .
C123 C124 C125 C126 2.2(15) . .
C124 C125 C126 C128 178.7(12) . .
C124 C125 C126 C127 1.1(15) . .
C123 N25 C127 N26 -178.3(10) . .
Ag3 N25 C127 N26 2.9(11) 2_656 .
C123 N25 C127 C126 2.4(14) . .
Ag3 N25 C127 C126 -176.3(7) 2_656 .
C130 N26 C127 N25 -178.3(10) . .
C130 N26 C127 C126 1.0(15) . .
C125 C126 C127 N25 -3.5(14) . .
C128 C126 C127 N25 178.6(10) . .
C125 C126 C127 N26 177.3(10) . .
C128 C126 C127 N26 -0.6(14) . .
C125 C126 C128 C129 -179.2(12) . .
C127 C126 C128 C129 -1.6(15) . .
C126 C128 C129 C130 3.1(16) . .
C127 N26 C130 C129 0.7(17) . .
C128 C129 C130 N26 -2.8(17) . .
C116 N30 C131 C136 -48.1(5) . .
C113 N30 C131 C136 123.6(4) . .
C116 N30 C131 C132 132.3(4) . .
C113 N30 C131 C132 -56.0(5) . .
C136 C131 C132 C133 -0.5(6) . .
N30 C131 C132 C133 179.1(3) . .
C131 C132 C133 C134 -0.1(6) . .
C132 C133 C134 C135 1.4(6) . .
C132 C133 C134 N27 -176.5(4) . .
C137 N27 C134 C133 -1.6(6) . .
Ag6 N27 C134 C133 153.5(3) 2_656 .
C137 N27 C134 C135 -179.6(3) . .
Ag6 N27 C134 C135 -24.4(4) 2_656 .
C133 C134 C135 C136 -2.1(6) . .
N27 C134 C135 C136 176.0(3) . .
C132 C131 C136 C135 -0.2(6) . .
N30 C131 C136 C135 -179.7(3) . .
C134 C135 C136 C131 1.5(6) . .
C134 N27 C137 C138 173.8(3) . .
Ag6 N27 C137 C138 16.6(4) 2_656 .
C142 N28 C138 C139 -1.5(5) . .
Ag6 N28 C138 C139 165.5(3) 2_656 .
C142 N28 C138 C137 -178.7(3) . .
Ag6 N28 C138 C137 -11.7(4) 2_656 .
N27 C137 C138 N28 -4.0(5) . .
N27 C137 C138 C139 178.7(3) . .
N28 C138 C139 C140 -0.7(6) . .
C137 C138 C139 C140 176.5(4) . .
C138 C139 C140 C141 1.4(6) . .
C139 C140 C141 C142 0.0(6) . .
C139 C140 C141 C143 -177.7(4) . .
C138 N28 C142 N29 -176.5(3) . .
Ag6 N28 C142 N29 18.2(4) 2_656 .
C138 N28 C142 C141 2.9(5) . .
Ag6 N28 C142 C141 -162.4(3) 2_656 .
C145 N29 C142 N28 -175.7(3) . .
Ag5 N29 C142 N28 8.2(4) . .
C145 N29 C142 C141 4.9(5) . .
Ag5 N29 C142 C141 -171.2(3) . .
C140 C141 C142 N28 -2.2(6) . .
C143 C141 C142 N28 175.6(3) . .
C140 C141 C142 N29 177.2(4) . .
C143 C141 C142 N29 -5.0(6) . .
C140 C141 C143 C144 179.2(4) . .
C142 C141 C143 C144 1.5(6) . .
C141 C143 C144 C145 1.9(6) . .
C142 N29 C145 C144 -1.3(6) . .
Ag5 N29 C145 C144 175.2(3) . .
C143 C144 C145 N29 -2.1(7) . .
C120 C119 N34 C222 -15.7(15) . .
C118 C119 N34 C222 154.6(10) . .
C120 C119 N34 Ag3' 145.9(6) . 2_656
C118 C119 N34 Ag3' -43.8(8) . 2_656
C119 N34 C222 C223 167.5(10) . .
Ag3' N34 C222 C223 4.8(16) 2_656 .
C227 N35 C223 C224 -1.4(18) . .
Ag3' N35 C223 C224 -169.8(9) 2_656 .
C227 N35 C223 C222 175.1(12) . .
Ag3' N35 C223 C222 6.7(15) 2_656 .
N34 C222 C223 N35 -7.8(19) . .
N34 C222 C223 C224 168.9(12) . .
N35 C223 C224 C225 1.5(17) . .
C222 C223 C224 C225 -174.9(13) . .
C223 C224 C225 C226 0.5(16) . .
C224 C225 C226 C227 -2.5(16) . .
C224 C225 C226 C228 -179.1(14) . .
C223 N35 C227 N36 177.6(12) . .
Ag3' N35 C227 N36 -14.6(15) 2_656 .
C223 N35 C227 C226 -0.9(18) . .
Ag3' N35 C227 C226 167.0(9) 2_656 .
C230 N36 C227 N35 -175.9(14) . .
C230 N36 C227 C226 2.6(19) . .
C228 C226 C227 N35 179.6(14) . .
C225 C226 C227 N35 2.8(17) . .
C228 C226 C227 N36 1.3(18) . .
C225 C226 C227 N36 -175.4(13) . .
C227 C226 C228 C229 -6.3(18) . .
C225 C226 C228 C229 170.2(14) . .
C226 C228 C229 C230 7.1(18) . .
C227 N36 C230 C229 -2(2) . .
C228 C229 C230 N36 -3(2) . .
C5 N1 Ag3' N35 149.1(5) . 2_656
C5 N1 Ag3' N34 -141.7(5) . 2_656
C5 N1 Ag3' Ag4 -35.3(4) . .
O1 S1 C201 C202 -157.9(5) . .
O3 S1 C201 C202 86.4(5) . .
O2 S1 C201 C202 -43.2(6) . .
C202 S1 C201 C202 39.7(8) 2_656 .
S1 C201 C202 S1 -178.3(4) . 2_656
O3A S2A N1A S1A -13.6(19) . .
O4A S2A N1A S1A -157.4(14) . .
C2A S2A N1A S1A 95.1(15) . .
O2A S1A N1A S2A -80.7(17) . .
O1A S1A N1A S2A 56.2(16) . .
C1A S1A N1A S2A 169.0(14) . .
O2A S1A C1A F2A -179.6(9) . .
O1A S1A C1A F2A 51.4(10) . .
N1A S1A C1A F2A -62.3(12) . .
O2A S1A C1A F1A -54.1(13) . .
O1A S1A C1A F1A 176.9(11) . .
N1A S1A C1A F1A 63.2(14) . .
O2A S1A C1A F3A 63.0(10) . .
O1A S1A C1A F3A -66.0(10) . .
N1A S1A C1A F3A -179.7(12) . .
O3A S2A C2A F4A 175.7(12) . .
O4A S2A C2A F4A -54.8(16) . .
N1A S2A C2A F4A 55.0(13) . .
O3A S2A C2A F6A 53.3(13) . .
O4A S2A C2A F6A -177.2(14) . .
N1A S2A C2A F6A -67.4(13) . .
O3A S2A C2A F5A -65.4(12) . .
O4A S2A C2A F5A 64.1(14) . .
N1A S2A C2A F5A 173.9(11) . .
O2F S1F C1F F2F 177.8(13) . .
O1F S1F C1F F2F -62.8(16) . .
N1F S1F C1F F2F 49.7(19) . .
O2F S1F C1F F1F -59.3(18) . .
O1F S1F C1F F1F 60.2(17) . .
N1F S1F C1F F1F 172.7(15) . .
O2F S1F C1F F3F 59.8(15) . .
O1F S1F C1F F3F 179.2(13) . .
N1F S1F C1F F3F -68.3(17) . .
O3F S2F C2F F5F -180.0(12) . .
O4F S2F C2F F5F -59.8(15) . .
N1F S2F C2F F5F 54.1(14) . .
O3F S2F C2F F6F 54.7(13) . .
O4F S2F C2F F6F 174.9(14) . .
N1F S2F C2F F6F -71.2(15) . .
O3F S2F C2F F4F -60.6(13) . .
O4F S2F C2F F4F 59.6(15) . .
N1F S2F C2F F4F 173.5(11) . .
O2F S1F N1F S2F 141.9(17) . .
O1F S1F N1F S2F 11(2) . .
C1F S1F N1F S2F -99(2) . .
O3F S2F N1F S1F -43(2) . .
O4F S2F N1F S1F -177.3(18) . .
C2F S2F N1F S1F 73(2) . .
O3B S2B N1B S1B 123.5(7) . .
O4B S2B N1B S1B -10.3(8) . .
C2B S2B N1B S1B -111.6(7) . .
O2B S1B N1B S2B -39.1(9) . .
O1B S1B N1B S2B -160.3(6) . .
C1B S1B N1B S2B 92.8(7) . .
O2B S1B C1B F3B -61.9(7) . .
O1B S1B C1B F3B 60.4(7) . .
N1B S1B C1B F3B 161.8(6) . .
O2B S1B C1B F1B 58.1(10) . .
O1B S1B C1B F1B -179.5(8) . .
N1B S1B C1B F1B -78.1(9) . .
O2B S1B C1B F2B 180.0(7) . .
O1B S1B C1B F2B -57.7(8) . .
N1B S1B C1B F2B 43.8(8) . .
O3B S2B C2B F4B -42.9(11) . .
N1B S2B C2B F4B -171.9(9) . .
O4B S2B C2B F4B 72.6(10) . .
O3B S2B C2B F6B -177.7(9) . .
N1B S2B C2B F6B 53.3(11) . .
O4B S2B C2B F6B -62.2(10) . .
O3B S2B C2B F5B 69.3(9) . .
N1B S2B C2B F5B -59.7(8) . .
O4B S2B C2B F5B -175.2(7) . .
S2J N1J S1J O1J 17(2) . .
S2J N1J S1J O2J -179.3(17) . .
S2J N1J S1J C1J -93.4(18) . .
S1J N1J S2J O3J -86(2) . .
S1J N1J S2J C2J 47(2) . .
S1J N1J S2J O4J 147.1(15) . .
S1J N1J S2J F6J 9.1(18) . .
S2J F6J C2J F5J 95(2) . .
S2J F6J C2J F4J -106(2) . .
O3J S2J C2J F5J -55(2) . .
N1J S2J C2J F5J 171.7(17) . .
O4J S2J C2J F5J 58.4(18) . .
F6J S2J C2J F5J -124(2) . .
O3J S2J C2J F4J 178.6(19) . .
N1J S2J C2J F4J 45(2) . .
O4J S2J C2J F4J -67.9(19) . .
F6J S2J C2J F4J 110(2) . .
O3J S2J C2J F6J 69.0(17) . .
N1J S2J C2J F6J -64.1(15) . .
O4J S2J C2J F6J -177.4(13) . .
O4C S2C N1C S1C -11.7(15) . .
O3C S2C N1C S1C -147.4(12) . .
C2C S2C N1C S1C 106.9(11) . .
O1C S1C N1C S2C 152.6(11) . .
O2C S1C N1C S2C 26.7(15) . .
C1C S1C N1C S2C -104.9(12) . .
O1C S1C C1C F2C -172.4(14) . .
O2C S1C C1C F2C -34(2) . .
N1C S1C C1C F2C 87.8(15) . .
O1C S1C C1C F3C -47.3(15) . .
O2C S1C C1C F3C 91.2(17) . .
N1C S1C C1C F3C -147.2(13) . .
O1C S1C C1C F1C 71.2(14) . .
O2C S1C C1C F1C -150.3(14) . .
N1C S1C C1C F1C -28.7(15) . .
O4C S2C C2C F5C -76.4(12) . .
O3C S2C C2C F5C 50.4(13) . .
N1C S2C C2C F5C 158.2(10) . .
O4C S2C C2C F4C 47.7(13) . .
O3C S2C C2C F4C 174.5(12) . .
N1C S2C C2C F4C -77.7(12) . .
O4C S2C C2C F6C 178.5(11) . .
O3C S2C C2C F6C -54.7(13) . .
N1C S2C C2C F6C 53.1(11) . .
O3I S2I C2I F5I -158(2) . .
O4I S2I C2I F5I 45(3) . .
N1I S2I C2I F5I -50(2) . .
O3I S2I C2I F4I 63(2) . .
O4I S2I C2I F4I -93(2) . .
N1I S2I C2I F4I 172(2) . .
O3I S2I C2I F6I -48(2) . .
O4I S2I C2I F6I 155.1(14) . .
N1I S2I C2I F6I 60.1(17) . .
O2I S1I C1I F2I 171.3(15) . .
O1I S1I C1I F2I 60.6(16) . .
N1I S1I C1I F2I -66.3(16) . .
O2I S1I C1I F1I -58.4(15) . .
O1I S1I C1I F1I -169.2(13) . .
N1I S1I C1I F1I 64.0(14) . .
O2I S1I C1I F3I 54.0(14) . .
O1I S1I C1I F3I -56.8(14) . .
N1I S1I C1I F3I 176.4(11) . .
O2I S1I N1I S2I 33.0(19) . .
O1I S1I N1I S2I 165.9(12) . .
C1I S1I N1I S2I -81.0(15) . .
O3I S2I N1I S1I -13.1(19) . .
O4I S2I N1I S1I 109.9(15) . .
C2I S2I N1I S1I -119.9(16) . .
O2K S1K N1K S2K -10(2) . .
O1K S1K N1K S2K 134.7(17) . .
C1K S1K N1K S2K -123.1(15) . .
F1K F2K C1K F3K 116(2) . .
F1K F2K C1K S1K -124.8(18) . .
F3K C1K F1K F2K -128(3) . .
S1K C1K F1K F2K 101(2) . .
S1K N1K S2K O3K -15(3) . .
S1K N1K S2K O4K -172.4(13) . .
S1K N1K S2K C2K 101.4(16) . .
F5K C2K S2K O3K 37(3) . .
F4K C2K S2K O3K -100(2) . .
F6K C2K S2K O3K 145.0(19) . .
F5K C2K S2K O4K 162(2) . .
F4K C2K S2K O4K 24.8(17) . .
F6K C2K S2K O4K -90.6(16) . .
F5K C2K S2K N1K -90(2) . .
F4K C2K S2K N1K 132.6(17) . .
F6K C2K S2K N1K 17.3(18) . .
O1D S1D N1D S2D 165.9(10) . .
O2D S1D N1D S2D 16.0(16) . .
C1D S1D N1D S2D -92.1(11) . .
O4D S2D N1D S1D -136.5(11) . .
O3D S2D N1D S1D -4.4(15) . .
C2D S2D N1D S1D 113.6(10) . .
O1D S1D C1D F1D -32.7(12) . .
O2D S1D C1D F1D 98.7(14) . .
N1D S1D C1D F1D -145.2(10) . .
O1D S1D C1D F2D -158.9(13) . .
O2D S1D C1D F2D -27.5(16) . .
N1D S1D C1D F2D 88.6(12) . .
O1D S1D C1D F3D 72.7(13) . .
O2D S1D C1D F3D -155.9(14) . .
N1D S1D C1D F3D -39.9(12) . .
O1G S1G N1G S2G 177(3) . .
O2G S1G N1G S2G 47(4) . .
C1G S1G N1G S2G -66(4) . .
O3G S2G N1G S1G -163(3) . .
O4G S2G N1G S1G -29(4) . .
C2G S2G N1G S1G 79(3) . .
O1G S1G C1G F2G -40(3) . .
O2G S1G C1G F2G 88(3) . .
N1G S1G C1G F2G -156(2) . .
O1G S1G C1G F1G 92(2) . .
O2G S1G C1G F1G -140(2) . .
N1G S1G C1G F1G -24(2) . .
O1G S1G C1G F3G -158(2) . .
O2G S1G C1G F3G -29(2) . .
N1G S1G C1G F3G 87(2) . .
O3G S2G C2G F4G 31(2) . .
O4G S2G C2G F4G -96(2) . .
N1G S2G C2G F4G 151(2) . .
O3G S2G C2G F6G -90(2) . .
O4G S2G C2G F6G 144(2) . .
N1G S2G C2G F6G 30(2) . .
O3G S2G C2G F5G 151(2) . .
O4G S2G C2G F5G 24(2) . .
N1G S2G C2G F5G -89(2) . .
O2M S1M N1M S2M -29(3) . .
O1M S1M N1M S2M 124(2) . .
C1M S1M N1M S2M -130(2) . .
S1M N1M S2M O4M 180(2) . .
S1M N1M S2M O3M -51(3) . .
S1M N1M S2M C2M 36(3) . .
O2M S1M C1M F1M 56.7(19) . .
O1M S1M C1M F1M -55(2) . .
N1M S1M C1M F1M 177.9(19) . .
O2M S1M C1M F2M -60.5(16) . .
O1M S1M C1M F2M -172.4(17) . .
N1M S1M C1M F2M 60.7(17) . .
O2M S1M C1M F3M 177.1(16) . .
O1M S1M C1M F3M 65.3(18) . .
N1M S1M C1M F3M -61.7(17) . .
O4M S2M C2M F4M -63(3) . .
O3M S2M C2M F4M -180(3) . .
N1M S2M C2M F4M 84(3) . .
O4M S2M C2M F6M 163(3) . .
O3M S2M C2M F6M 46(2) . .
N1M S2M C2M F6M -50(3) . .
O4M S2M C2M F5M 55(3) . .
O3M S2M C2M F5M -62(2) . .
N1M S2M C2M F5M -158(2) . .
F4M C2M F5M F5M -93(3) . 2_657
F6M C2M F5M F5M 26(3) . 2_657
S2M C2M F5M F5M 136.8(18) . 2_657
O1N S1N N1N S2N -18.7(18) . .
O2N S1N N1N S2N -157.5(13) . .
C1N S1N N1N S2N 92.2(15) . .
O1N S1N C1N F2N -136.8(18) . .
O2N S1N C1N F2N 0(2) . .
N1N S1N C1N F2N 108.7(19) . .
O1N S1N C1N F3N 19.0(19) . .
O2N S1N C1N F3N 155.8(15) . .
N1N S1N C1N F3N -95.6(16) . .
O1N S1N C1N F1N 124.6(15) . .
O2N S1N C1N F1N -98.6(15) . .
N1N S1N C1N F1N 10.0(14) . .
S1N N1N S2N O4N -47(2) . .
S1N N1N S2N O3N 90.1(16) . .
S1N N1N S2N C2N -160.8(14) . .
O4N S2N C2N F4N 72(3) . .
O3N S2N C2N F4N -57(3) . .
N1N S2N C2N F4N -167(2) . .
O4N S2N C2N F5N -168.1(19) . .
O3N S2N C2N F5N 62(2) . .
N1N S2N C2N F5N -47(2) . .
O4N S2N C2N F6N -50(2) . .
O3N S2N C2N F6N -180(2) . .
N1N S2N C2N F6N 71(2) . .
O3E S2E N1E S1E 16.2(13) . .
O4E S2E N1E S1E 156.0(11) . .
C2E S2E N1E S1E -98.9(11) . .
O1E S1E N1E S2E 11.9(14) . .
O2E S1E N1E S2E 144.9(11) . .
C1E S1E N1E S2E -106.0(11) . .
O3E S2E C2E F5E 58.2(14) . .
O4E S2E C2E F5E -65.2(15) . .
N1E S2E C2E F5E 180.0(12) . .
O3E S2E C2E F4E 177.9(11) . .
O4E S2E C2E F4E 54.6(14) . .
N1E S2E C2E F4E -60.3(13) . .
O3E S2E C2E F6E -62.9(14) . .
O4E S2E C2E F6E 173.7(14) . .
N1E S2E C2E F6E 58.9(14) . .
O1H S1H C1H F3H -160(2) . .
O2H S1H C1H F3H 74(2) . .
N1H S1H C1H F3H -44(2) . .
O1H S1H C1H F1H 87(2) . .
O2H S1H C1H F1H -39.4(19) . .
N1H S1H C1H F1H -157.4(17) . .
O1H S1H C1H F2H -38(3) . .
O2H S1H C1H F2H -164(2) . .
N1H S1H C1H F2H 78(2) . .
O1H S1H N1H S2H -146.1(17) . .
O2H S1H N1H S2H -10(2) . .
C1H S1H N1H S2H 93.3(16) . .
O4H S2H N1H S1H -135.4(15) . .
O3H S2H N1H S1H -11(2) . .
C2H S2H N1H S1H 107.8(15) . .
O4H S2H C2H F6H 19(2) . .
O3H S2H C2H F6H -127.4(18) . .
N1H S2H C2H F6H 128.4(16) . .
O4H S2H C2H F5H 147.1(17) . .
O3H S2H C2H F5H 0(2) . .
N1H S2H C2H F5H -103.7(16) . .
O4H S2H C2H F4H -90.1(18) . .
O3H S2H C2H F4H 123.3(17) . .
N1H S2H C2H F4H 19.1(15) . .
O4L S2L N1L S1L -34(3) . .
O3L S2L N1L S1L 97.5(18) . .
C2L S2L N1L S1L -162.7(16) . .
O4L S2L C2L F6L 15(3) . .
O3L S2L C2L F6L -97(3) . .
N1L S2L C2L F6L 161(3) . .
O4L S2L C2L F5L -151.0(18) . .
O3L S2L C2L F5L 97(2) . .
N1L S2L C2L F5L -5(2) . .
O4L S2L C2L F4L 109.4(19) . .
O3L S2L C2L F4L -3(2) . .
N1L S2L C2L F4L -104.5(19) . .
S2L N1L S1L O2L 176(2) . .
S2L N1L S1L O1L 40(2) . .
S2L N1L S1L C1L -67.1(19) . .
O2L S1L C1L F1L 72(3) . .
O1L S1L C1L F1L -164(2) . .
N1L S1L C1L F1L -54(2) . .
O2L S1L C1L F3L -169(2) . .
O1L S1L C1L F3L -46(2) . .
N1L S1L C1L F3L 64(2) . .
O2L S1L C1L F2L -62(2) . .
O1L S1L C1L F2L 61(2) . .
N1L S1L C1L F2L 171.0(19) . .
C35S O1S C32S C34S -78.1(12) . .
C35S O1S C32S C33S 162.1(9) . .
C32S O1S C35S C36S -92.1(13) . .
C32S O1S C35S C37S 156.9(11) . .
