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#$Date: 2025-07-06 18:28:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717953.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_7717953
loop_
_publ_author_name
'Hameury, Sophie'
'Bousquet, Laura'
'Saffon-Merceron, Nathalie'
'Baceiredo, Antoine'
'Madec, David'
'Maerten, Eddy'
_publ_section_title
;
 Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for
 early to late transition metals.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4142
_journal_page_last               4150
_journal_paper_doi               10.1039/d4dt03372h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C59 H74 Ag F3 N4 O6 P2 S3'
_chemical_formula_weight         1258.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.685(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3704(6)
_cell_length_b                   36.154(2)
_cell_length_c                   15.7364(9)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      3.22
_cell_volume                     5893.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         1.413
_diffrn_source                   'Incoatec mucrofocus sealed tube'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+5.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8468
_reflns_number_total             11189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03372h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7717951--7717956.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717953
_shelx_shelxl_version_number     2019/3
_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   0.895
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.33360(2) 0.60708(2) 0.22525(2) 0.02265(7) Uani 1 1 d . . . . .
P1 P 0.24724(7) 0.52674(2) 0.30603(5) 0.01903(17) Uani 1 1 d . . . . .
P2 P 0.39994(7) 0.63323(2) 0.02817(5) 0.02133(18) Uani 1 1 d . . . . .
S1 S 0.13060(7) 0.59064(2) 0.37043(5) 0.02326(17) Uani 1 1 d . . . . .
S2 S 0.54179(7) 0.66709(2) 0.16495(5) 0.02571(18) Uani 1 1 d . . . . .
O1 O 0.00598(18) 0.57186(6) 0.37373(14) 0.0316(5) Uani 1 1 d . . . . .
O2 O 0.66424(19) 0.66577(6) 0.12286(14) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.1391(2) 0.50723(6) 0.23993(15) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.2066(2) 0.50197(6) 0.38819(15) 0.0207(5) Uani 1 1 d . . . . .
N4 N 0.4272(2) 0.66890(6) -0.03478(16) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.2477(3) 0.57338(8) 0.31670(18) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.4214(3) 0.64038(8) 0.13426(19) 0.0242(7) Uani 1 1 d . . . . .
C3 C 0.0463(3) 0.48464(8) 0.2837(2) 0.0296(7) Uani 1 1 d . . . . .
H3A H 0.018281 0.463271 0.248064 0.035 Uiso 1 1 calc R U . . .
H3B H -0.030573 0.499411 0.296907 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1170(3) 0.47172(8) 0.3645(2) 0.0280(7) Uani 1 1 d . . . . .
H4A H 0.055741 0.467368 0.409866 0.034 Uiso 1 1 calc R U . . .
H4B H 0.164739 0.448539 0.354487 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1087(3) 0.52300(9) 0.1556(2) 0.0321(8) Uani 1 1 d . . . . .
H5 H 0.167630 0.544583 0.148715 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0282(3) 0.53748(10) 0.1468(2) 0.0485(10) Uani 1 1 d . . . . .
H6A H -0.088786 0.516689 0.146930 0.073 Uiso 1 1 calc R U . . .
H6B H -0.040117 0.551139 0.093196 0.073 Uiso 1 1 calc R U . . .
H6C H -0.044290 0.554002 0.194514 0.073 Uiso 1 1 calc R U . . .
C7 C 0.1371(4) 0.49533(11) 0.0862(2) 0.0494(10) Uani 1 1 d . . . . .
H7A H 0.226510 0.486735 0.093888 0.074 Uiso 1 1 calc R U . . .
H7B H 0.124782 0.507224 0.030400 0.074 Uiso 1 1 calc R U . . .
H7C H 0.078341 0.474206 0.089407 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2871(3) 0.49945(8) 0.46755(19) 0.0269(7) Uani 1 1 d . . . . .
H8 H 0.347611 0.520994 0.469129 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2026(3) 0.50276(10) 0.5437(2) 0.0408(9) Uani 1 1 d . . . . .
H9A H 0.148555 0.524923 0.537467 0.061 Uiso 1 1 calc R U . . .
H9B H 0.257404 0.504643 0.595937 0.061 Uiso 1 1 calc R U . . .
H9C H 0.147370 0.480842 0.546654 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3683(3) 0.46428(9) 0.4714(2) 0.0409(9) Uani 1 1 d . . . . .
H10A H 0.311369 0.442641 0.468781 0.061 Uiso 1 1 calc R U . . .
H10B H 0.421128 0.463824 0.524638 0.061 Uiso 1 1 calc R U . . .
H10C H 0.424656 0.463786 0.423078 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4036(3) 0.51257(8) 0.27132(18) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.4153(3) 0.47666(8) 0.23963(19) 0.0280(7) Uani 1 1 d . . . . .
H12 H 0.341089 0.461362 0.232765 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5344(3) 0.46331(9) 0.2183(2) 0.0360(8) Uani 1 1 d . . . . .
H13 H 0.541602 0.438855 0.196940 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6429(3) 0.48537(10) 0.2277(2) 0.0371(8) Uani 1 1 d . . . . .
H14 H 0.724524 0.476186 0.212487 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6324(3) 0.52081(9) 0.2594(2) 0.0334(8) Uani 1 1 d . . . . .
H15 H 0.706934 0.536019 0.265757 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5138(3) 0.53431(8) 0.28194(18) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.507646 0.558534 0.304781 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0986(3) 0.63619(8) 0.33084(19) 0.0248(7) Uani 1 1 d . . . . .
C18 C -0.0061(3) 0.64022(9) 0.2749(2) 0.0345(8) Uani 1 1 d . . . . .
H18 H -0.058714 0.619482 0.259948 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0347(3) 0.67463(9) 0.2403(2) 0.0397(9) Uani 1 1 d . . . . .
H19 H -0.107214 0.677526 0.201714 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0412(3) 0.70450(9) 0.2616(2) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.021324 0.728085 0.237817 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1467(4) 0.70033(9) 0.3176(2) 0.0458(10) Uani 1 1 d . . . . .
H21 H 0.199349 0.721106 0.331983 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1764(3) 0.66606(9) 0.3530(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.248729 0.663175 0.391761 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1833(3) 0.59927(8) 0.4784(2) 0.0271(7) Uani 1 1 d . . . . .
C24 C 0.3138(3) 0.59986(8) 0.5011(2) 0.0334(8) Uani 1 1 d . . . . .
H24 H 0.375792 0.596276 0.459292 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3529(4) 0.60569(9) 0.5850(2) 0.0425(9) Uani 1 1 d . . . . .
H25 H 0.442136 0.606280 0.601610 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2610(4) 0.61067(10) 0.6447(2) 0.0497(10) Uani 1 1 d . . . . .
H26 H 0.287967 0.614587 0.702491 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1306(4) 0.61008(10) 0.6222(2) 0.0490(10) Uani 1 1 d . . . . .
H27 H 0.068728 0.613381 0.664134 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0914(3) 0.60467(9) 0.5385(2) 0.0375(8) Uani 1 1 d . . . . .
H28 H 0.002165 0.604631 0.521877 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5851(3) 0.62628(9) -0.0734(2) 0.0359(8) Uani 1 1 d . . . . .
H29A H 0.616271 0.611263 -0.120923 0.043 Uiso 1 1 calc R U . . .
H29B H 0.660408 0.635065 -0.038032 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5047(3) 0.65838(9) -0.1065(2) 0.0371(8) Uani 1 1 d . . . . .
H30A H 0.560342 0.679142 -0.123351 0.044 Uiso 1 1 calc R U . . .
H30B H 0.448719 0.650877 -0.156226 0.044 Uiso 1 1 calc R U . . .
N3 N 0.4966(2) 0.60468(7) -0.02211(16) 0.0272(6) Uani 1 1 d D . . . .
C31 C 0.5465(4) 0.56813(11) 0.0069(3) 0.0317(11) Uani 0.816(6) 1 d D U P A 1
H31 H 0.577205 0.555186 -0.044581 0.038 Uiso 0.816(6) 1 calc R U P A 1
C32 C 0.6614(4) 0.57128(12) 0.0691(3) 0.0413(13) Uani 0.816(6) 1 d D U P A 1
H32A H 0.725196 0.588074 0.046054 0.062 Uiso 0.816(6) 1 calc R U P A 1
H32B H 0.700228 0.546806 0.078184 0.062 Uiso 0.816(6) 1 calc R U P A 1
H32C H 0.633234 0.580998 0.123296 0.062 Uiso 0.816(6) 1 calc R U P A 1
C33 C 0.4400(8) 0.5446(2) 0.0408(6) 0.0358(19) Uani 0.816(6) 1 d D U P A 1
H33A H 0.396772 0.558208 0.085107 0.054 Uiso 0.816(6) 1 calc R U P A 1
H33B H 0.476886 0.521682 0.064811 0.054 Uiso 0.816(6) 1 calc R U P A 1
H33C H 0.377203 0.538512 -0.005655 0.054 Uiso 0.816(6) 1 calc R U P A 1
C31' C 0.5463(19) 0.5757(5) 0.0419(13) 0.033(2) Uani 0.184(6) 1 d D U P A 2
H31' H 0.572796 0.588085 0.096896 0.040 Uiso 0.184(6) 1 calc R U P A 2
C32' C 0.6619(16) 0.5573(5) 0.0054(13) 0.036(3) Uani 0.184(6) 1 d D U P A 2
H32D H 0.651017 0.556787 -0.056743 0.055 Uiso 0.184(6) 1 calc R U P A 2
H32E H 0.669583 0.531985 0.027171 0.055 Uiso 0.184(6) 1 calc R U P A 2
H32F H 0.740062 0.571251 0.022177 0.055 Uiso 0.184(6) 1 calc R U P A 2
C33' C 0.441(3) 0.5477(10) 0.057(3) 0.032(3) Uani 0.184(6) 1 d D U P A 2
H33D H 0.384857 0.545249 0.005058 0.049 Uiso 0.184(6) 1 calc R U P A 2
H33E H 0.389080 0.555995 0.103803 0.049 Uiso 0.184(6) 1 calc R U P A 2
H33F H 0.479676 0.523643 0.071090 0.049 Uiso 0.184(6) 1 calc R U P A 2
C34 C 0.3356(3) 0.70017(8) -0.0451(2) 0.0274(7) Uani 1 1 d . . . . .
H34 H 0.287958 0.702015 0.008558 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2357(3) 0.69492(9) -0.1181(2) 0.0402(9) Uani 1 1 d . . . . .
H35A H 0.278933 0.694509 -0.172122 0.060 Uiso 1 1 calc R U . . .
H35B H 0.173687 0.715389 -0.118443 0.060 Uiso 1 1 calc R U . . .
H35C H 0.190033 0.671486 -0.110683 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4094(3) 0.73618(9) -0.0548(2) 0.0429(9) Uani 1 1 d . . . . .
H36A H 0.476426 0.738243 -0.009063 0.064 Uiso 1 1 calc R U . . .
H36B H 0.349688 0.757095 -0.051780 0.064 Uiso 1 1 calc R U . . .
H36C H 0.449639 0.736404 -0.109957 0.064 Uiso 1 1 calc R U . . .
C37 C 0.2361(3) 0.61780(8) 0.00676(19) 0.0218(7) Uani 1 1 d . . . . .
C38 C 0.1364(3) 0.63077(8) 0.0545(2) 0.0264(7) Uani 1 1 d . . . . .
H38 H 0.155310 0.643491 0.106379 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0085(3) 0.62515(9) 0.0263(2) 0.0336(8) Uani 1 1 d . . . . .
H39 H -0.059566 0.633983 0.059227 0.040 Uiso 1 1 calc R U . . .
C40 C -0.0196(3) 0.60694(9) -0.0487(2) 0.0377(8) Uani 1 1 d . . . . .
H40 H -0.106870 0.603688 -0.068352 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0792(3) 0.59330(9) -0.0958(2) 0.0368(8) Uani 1 1 d . . . . .
H41 H 0.059761 0.580170 -0.147098 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2066(3) 0.59880(8) -0.0682(2) 0.0293(7) Uani 1 1 d . . . . .
H42 H 0.274168 0.589478 -0.100838 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5765(3) 0.65787(8) 0.27474(19) 0.0248(7) Uani 1 1 d . . . . .
C44 C 0.5230(3) 0.67767(9) 0.3390(2) 0.0407(9) Uani 1 1 d . . . . .
H44 H 0.464478 0.697300 0.325917 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5554(4) 0.66867(10) 0.4231(2) 0.0460(10) Uani 1 1 d . . . . .
H45 H 0.519057 0.682232 0.467789 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6402(3) 0.64006(10) 0.4418(2) 0.0400(9) Uani 1 1 d . . . . .
H46 H 0.661792 0.633826 0.499367 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6930(3) 0.62071(10) 0.3774(2) 0.0386(9) Uani 1 1 d . . . . .
H47 H 0.751871 0.601141 0.390349 0.046 Uiso 1 1 calc R U . . .
C48 C 0.6614(3) 0.62944(9) 0.2940(2) 0.0343(8) Uani 1 1 d . . . . .
H48 H 0.698287 0.615846 0.249539 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4947(3) 0.71456(8) 0.1646(2) 0.0333(8) Uani 1 1 d . . . . .
C50 C 0.5882(4) 0.74193(10) 0.1610(2) 0.0522(11) Uani 1 1 d . . . . .
H50 H 0.677126 0.735652 0.160203 0.063 Uiso 1 1 calc R U . . .
C51 C 0.5492(5) 0.77855(11) 0.1585(3) 0.0713(15) Uani 1 1 d . . . . .
H51 H 0.611900 0.797613 0.155734 0.086 Uiso 1 1 calc R U . . .
C52 C 0.4209(5) 0.78759(10) 0.1601(3) 0.0660(13) Uani 1 1 d . . . . .
H52 H 0.395492 0.812826 0.158022 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3285(4) 0.76032(10) 0.1646(2) 0.0527(11) Uani 1 1 d . . . . .
H53 H 0.239840 0.766741 0.166136 0.063 Uiso 1 1 calc R U . . .
C54 C 0.3657(3) 0.72352(9) 0.1669(2) 0.0376(8) Uani 1 1 d . . . . .
H54 H 0.302627 0.704565 0.170016 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8497(3) 0.83298(10) 0.2629(2) 0.0413(9) Uani 1 1 d . . . . .
F1 F 0.8305(2) 0.80181(6) 0.22050(17) 0.0731(7) Uani 1 1 d . . . . .
F2 F 0.97707(19) 0.83835(6) 0.26892(14) 0.0598(6) Uani 1 1 d . . . . .
F3 F 0.8140(2) 0.82726(6) 0.34214(15) 0.0627(6) Uani 1 1 d . . . . .
S3 S 0.76593(8) 0.87238(2) 0.21429(5) 0.0311(2) Uani 1 1 d . . . . .
O3 O 0.6321(2) 0.86225(6) 0.21673(16) 0.0458(6) Uani 1 1 d . . . . .
O4 O 0.8161(2) 0.87390(7) 0.13124(15) 0.0509(7) Uani 1 1 d . . . . .
O5 O 0.8045(2) 0.90225(6) 0.26953(14) 0.0420(6) Uani 1 1 d . . . . .
O6 O 0.9749(15) 0.7490(3) 0.0783(5) 0.122(4) Uani 0.571(17) 1 d D U P B 1
C57 C 0.908(2) 0.7312(4) 0.0058(15) 0.121(5) Uani 0.571(17) 1 d D U P B 1
H57A H 0.850375 0.711123 0.024311 0.145 Uiso 0.571(17) 1 calc R U P B 1
H57B H 0.969217 0.721031 -0.034431 0.145 Uiso 0.571(17) 1 calc R U P B 1
C58 C 0.8329(16) 0.7625(5) -0.0320(13) 0.104(5) Uani 0.571(17) 1 d D U P B 1
H58A H 0.745111 0.763123 -0.009873 0.124 Uiso 0.571(17) 1 calc R U P B 1
H58B H 0.825059 0.760025 -0.094731 0.124 Uiso 0.571(17) 1 calc R U P B 1
C59 C 0.905(2) 0.7967(4) -0.0075(18) 0.074(4) Uani 0.571(17) 1 d D U P B 1
H59A H 0.929558 0.810587 -0.058504 0.089 Uiso 0.571(17) 1 calc R U P B 1
H59B H 0.853024 0.812884 0.028152 0.089 Uiso 0.571(17) 1 calc R U P B 1
C60 C 1.021(2) 0.7828(4) 0.041(2) 0.105(5) Uani 0.571(17) 1 d D U P B 1
H60A H 1.092415 0.777881 0.003105 0.126 Uiso 0.571(17) 1 calc R U P B 1
H60B H 1.050483 0.800686 0.085503 0.126 Uiso 0.571(17) 1 calc R U P B 1
O6' O 1.0515(12) 0.7494(3) 0.0366(12) 0.110(5) Uani 0.429(17) 1 d D U P B 2
C57' C 0.933(3) 0.7281(5) 0.0259(19) 0.098(5) Uani 0.429(17) 1 d D U P B 2
H57C H 0.885093 0.727211 0.078904 0.118 Uiso 0.429(17) 1 calc R U P B 2
H57D H 0.948987 0.702675 0.005819 0.118 Uiso 0.429(17) 1 calc R U P B 2
C58' C 0.865(2) 0.7513(6) -0.0412(16) 0.096(6) Uani 0.429(17) 1 d D U P B 2
H58C H 0.901480 0.747202 -0.097408 0.116 Uiso 0.429(17) 1 calc R U P B 2
H58D H 0.771355 0.745683 -0.045306 0.116 Uiso 0.429(17) 1 calc R U P B 2
C59' C 0.889(4) 0.7900(5) -0.011(3) 0.086(6) Uani 0.429(17) 1 d D U P B 2
H59C H 0.902794 0.806786 -0.059204 0.103 Uiso 0.429(17) 1 calc R U P B 2
H59D H 0.815267 0.799228 0.020943 0.103 Uiso 0.429(17) 1 calc R U P B 2
C60' C 1.006(3) 0.7871(4) 0.045(2) 0.091(5) Uani 0.429(17) 1 d D U P B 2
H60C H 1.072439 0.804839 0.027395 0.109 Uiso 0.429(17) 1 calc R U P B 2
H60D H 0.986276 0.792348 0.104820 0.109 Uiso 0.429(17) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag1 C1 179.31(11) . . ?
N2 P1 N1 94.09(12) . . ?
N2 P1 C1 117.64(13) . . ?
N1 P1 C1 119.08(13) . . ?
N2 P1 C11 110.46(12) . . ?
N1 P1 C11 106.31(13) . . ?
C1 P1 C11 108.25(14) . . ?
N4 P2 N3 94.30(13) . . ?
N4 P2 C2 116.86(13) . . ?
N3 P2 C2 120.60(14) . . ?
N4 P2 C37 108.30(13) . . ?
N3 P2 C37 107.59(13) . . ?
C2 P2 C37 108.07(14) . . ?
O1 S1 C1 121.32(13) . . ?
O1 S1 C17 106.88(13) . . ?
C1 S1 C17 107.55(14) . . ?
O1 S1 C23 106.19(14) . . ?
C1 S1 C23 110.87(14) . . ?
C17 S1 C23 102.36(14) . . ?
O2 S2 C2 121.02(15) . . ?
O2 S2 C43 107.09(13) . . ?
C2 S2 C43 107.04(14) . . ?
O2 S2 C49 105.90(15) . . ?
C2 S2 C49 111.25(15) . . ?
C43 S2 C49 103.05(15) . . ?
C3 N1 C5 121.8(2) . . ?
C3 N1 P1 112.66(19) . . ?
C5 N1 P1 121.01(19) . . ?
C8 N2 C4 119.7(2) . . ?
C8 N2 P1 123.04(19) . . ?
C4 N2 P1 112.80(19) . . ?
C30 N4 C34 119.1(2) . . ?
C30 N4 P2 111.9(2) . . ?
C34 N4 P2 122.2(2) . . ?
S1 C1 P1 115.58(16) . . ?
S1 C1 Ag1 118.59(15) . . ?
P1 C1 Ag1 120.38(16) . . ?
S2 C2 P2 116.42(18) . . ?
S2 C2 Ag1 119.01(16) . . ?
P2 C2 Ag1 122.75(15) . . ?
N1 C3 C4 105.4(2) . . ?
N1 C3 H3A 110.7 . . ?
C4 C3 H3A 110.7 . . ?
N1 C3 H3B 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N2 C4 C3 105.0(2) . . ?
N2 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
N2 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 C6 112.2(3) . . ?
N1 C5 C7 110.8(3) . . ?
C6 C5 C7 112.0(3) . . ?
N1 C5 H5 107.2 . . ?
C6 C5 H5 107.2 . . ?
C7 C5 H5 107.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 109.8(2) . . ?
N2 C8 C10 112.0(3) . . ?
C9 C8 C10 111.8(3) . . ?
N2 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 P1 123.1(2) . . ?
C12 C11 P1 117.7(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 120.9(3) . . ?
C18 C17 S1 116.7(2) . . ?
C22 C17 S1 122.4(2) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 118.7(3) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C28 121.1(3) . . ?
C24 C23 S1 120.0(2) . . ?
C28 C23 S1 118.9(2) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
N3 C29 C30 104.4(2) . . ?
N3 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
N3 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
N4 C30 C29 104.4(3) . . ?
N4 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
N4 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C29 N3 C31 115.0(3) . . ?
C29 N3 C31' 121.7(8) . . ?
C29 N3 P2 109.6(2) . . ?
C31 N3 P2 128.0(3) . . ?
C31' N3 P2 107.7(7) . . ?
N3 C31 C32 112.7(3) . . ?
N3 C31 C33 111.1(5) . . ?
C32 C31 C33 112.4(5) . . ?
N3 C31 H31 106.7 . . ?
C32 C31 H31 106.7 . . ?
C33 C31 H31 106.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32' C31' C33' 111(2) . . ?
C32' C31' N3 107.5(13) . . ?
C33' C31' N3 109.6(19) . . ?
C32' C31' H31' 109.6 . . ?
C33' C31' H31' 109.6 . . ?
N3 C31' H31' 109.6 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N4 C34 C36 110.0(2) . . ?
N4 C34 C35 113.4(3) . . ?
C36 C34 C35 111.0(3) . . ?
N4 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 P2 118.7(2) . . ?
C38 C37 P2 120.9(2) . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C48 120.1(3) . . ?
C44 C43 S2 123.1(2) . . ?
C48 C43 S2 116.8(2) . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 121.0(3) . . ?
C54 C49 S2 119.5(2) . . ?
C50 C49 S2 119.6(3) . . ?
C51 C50 C49 118.6(4) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C49 C54 C53 119.6(3) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
F1 C55 F3 107.4(3) . . ?
F1 C55 F2 106.6(3) . . ?
F3 C55 F2 105.9(3) . . ?
F1 C55 S3 113.4(3) . . ?
F3 C55 S3 111.5(2) . . ?
F2 C55 S3 111.6(2) . . ?
O4 S3 O5 115.01(15) . . ?
O4 S3 O3 115.30(15) . . ?
O5 S3 O3 114.73(15) . . ?
O4 S3 C55 103.16(17) . . ?
O5 S3 C55 102.76(15) . . ?
O3 S3 C55 103.42(15) . . ?
C60 O6 C57 102.2(13) . . ?
O6 C57 C58 101.5(12) . . ?
O6 C57 H57A 111.5 . . ?
C58 C57 H57A 111.5 . . ?
O6 C57 H57B 111.5 . . ?
C58 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
C57 C58 C59 106.4(10) . . ?
C57 C58 H58A 110.5 . . ?
C59 C58 H58A 110.5 . . ?
C57 C58 H58B 110.5 . . ?
C59 C58 H58B 110.5 . . ?
H58A C58 H58B 108.6 . . ?
C60 C59 C58 103.9(9) . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
O6 C60 C59 102.7(14) . . ?
O6 C60 H60A 111.2 . . ?
C59 C60 H60A 111.2 . . ?
O6 C60 H60B 111.2 . . ?
C59 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
C60' O6' C57' 103.4(16) . . ?
O6' C57' C58' 98.8(14) . . ?
O6' C57' H57C 112.0 . . ?
C58' C57' H57C 112.0 . . ?
O6' C57' H57D 112.0 . . ?
C58' C57' H57D 112.0 . . ?
H57C C57' H57D 109.7 . . ?
C59' C58' C57' 103.4(14) . . ?
C59' C58' H58C 111.1 . . ?
C57' C58' H58C 111.1 . . ?
C59' C58' H58D 111.1 . . ?
C57' C58' H58D 111.1 . . ?
H58C C58' H58D 109.0 . . ?
C60' C59' C58' 104.2(13) . . ?
C60' C59' H59C 110.9 . . ?
C58' C59' H59C 110.9 . . ?
C60' C59' H59D 110.9 . . ?
C58' C59' H59D 110.9 . . ?
H59C C59' H59D 108.9 . . ?
O6' C60' C59' 105.9(14) . . ?
O6' C60' H60C 110.5 . . ?
C59' C60' H60C 110.5 . . ?
O6' C60' H60D 110.5 . . ?
C59' C60' H60D 110.5 . . ?
H60C C60' H60D 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.110(3) . ?
Ag1 C1 2.114(3) . ?
P1 N2 1.644(2) . ?
P1 N1 1.652(2) . ?
P1 C1 1.695(3) . ?
P1 C11 1.809(3) . ?
P2 N4 1.659(2) . ?
P2 N3 1.664(3) . ?
P2 C2 1.694(3) . ?
P2 C37 1.805(3) . ?
S1 O1 1.463(2) . ?
S1 C1 1.636(3) . ?
S1 C17 1.786(3) . ?
S1 C23 1.787(3) . ?
S2 O2 1.460(2) . ?
S2 C2 1.634(3) . ?
S2 C43 1.780(3) . ?
S2 C49 1.784(3) . ?
N1 C3 1.459(4) . ?
N1 C5 1.465(4) . ?
N2 C8 1.472(4) . ?
N2 C4 1.472(3) . ?
N4 C30 1.467(4) . ?
N4 C34 1.480(4) . ?
C3 C4 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(4) . ?
C5 C7 1.521(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.522(4) . ?
C8 C10 1.525(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.391(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 C22 1.383(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 C28 1.387(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N3 1.475(4) . ?
C29 C30 1.507(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N3 C31 1.483(4) . ?
N3 C31' 1.526(15) . ?
C31 C32 1.511(6) . ?
C31 C33 1.512(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31' C32' 1.507(16) . ?
C31' C33' 1.520(17) . ?
C31' H31' 1.0000 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 C36 1.522(4) . ?
C34 C35 1.523(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.387(4) . ?
C37 C38 1.388(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 C48 1.379(4) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.379(5) . ?
C49 C50 1.389(4) . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.371(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 F1 1.320(4) . ?
C55 F3 1.333(4) . ?
C55 F2 1.334(4) . ?
C55 S3 1.819(4) . ?
S3 O4 1.430(2) . ?
S3 O5 1.431(2) . ?
S3 O3 1.438(2) . ?
O6 C60 1.446(19) . ?
O6 C57 1.458(15) . ?
C57 C58 1.482(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.487(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.480(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O6' C60' 1.45(2) . ?
O6' C57' 1.454(18) . ?
C57' C58' 1.498(15) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' C59' 1.495(15) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.472(14) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
