#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006011.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_7006011
loop_
_publ_author_name
'Chikkali, Samir H.'
'Gudat, Dietrich'
'Lissner, Falk'
'Nieger, Martin'
'Schleid, Thomas'
_publ_section_title
;
 Boron templated catechol phosphines as bidentate ligands in silver
 complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3906
_journal_page_last               3913
_journal_paper_doi               10.1039/b708252e
_journal_year                    2007
_chemical_formula_moiety         '[C38 H34 Ag O4 P2]+ [CF3SO3]-, 2 thf'
_chemical_formula_sum            'C47 H50 Ag F3 O9 P2 S'
_chemical_formula_weight         1017.74
_chemical_name_common
;Silver-bis(4-((diphenylphosphanyl)-methyl)-benzene-1,2-diol)-
triflate
;
_chemical_name_systematic
;
Silver-bis{4-[(diphenylphosphanyl)-methyl]-benzene-1,2-diol}-triflate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.338(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3659(3)
_cell_length_b                   16.1257(4)
_cell_length_c                   19.8458(6)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4593.7(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25126
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                5179
_reflns_number_total             8092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708252e.txt
_cod_data_source_block           gudat141_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006011
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.648250(13) 0.266684(13) 0.268904(12) 0.02354(7) Uani 1 1 d . . .
P1 P 0.74140(4) 0.26493(5) 0.17119(4) 0.02151(18) Uani 1 1 d . . .
C1 C 0.67042(16) 0.26485(17) 0.09182(14) 0.0217(7) Uani 1 1 d . . .
H1A H 0.6613 0.3228 0.0765 0.026 Uiso 1 1 calc R . .
H1B H 0.7049 0.2353 0.0569 0.026 Uiso 1 1 calc R . .
C2 C 0.57642(17) 0.22462(17) 0.09771(13) 0.0195(7) Uani 1 1 d . . .
C3 C 0.49966(17) 0.27230(18) 0.11391(14) 0.0231(7) Uani 1 1 d . . .
H3 H 0.5073 0.3297 0.1233 0.028 Uiso 1 1 calc R . .
C4 C 0.41257(17) 0.23669(18) 0.11639(14) 0.0221(7) Uani 1 1 d D . .
O4 O 0.33838(12) 0.28811(11) 0.12913(11) 0.0300(5) Uani 1 1 d D . .
H4 H 0.2914(11) 0.2616(13) 0.1393(15) 0.045 Uiso 1 1 d D . .
C5 C 0.40042(18) 0.15266(18) 0.10440(14) 0.0233(7) Uani 1 1 d D . .
O5 O 0.31173(12) 0.12279(12) 0.10869(11) 0.0321(5) Uani 1 1 d D . .
H5 H 0.3091(15) 0.0732(10) 0.0948(15) 0.048 Uiso 1 1 d D . .
C6 C 0.47694(18) 0.10450(17) 0.08938(14) 0.0251(7) Uani 1 1 d . . .
H6 H 0.4695 0.0467 0.0817 0.030 Uiso 1 1 calc R . .
C7 C 0.56394(18) 0.14055(18) 0.08554(14) 0.0239(7) Uani 1 1 d . . .
H7 H 0.6158 0.1074 0.0744 0.029 Uiso 1 1 calc R . .
C8 C 0.82429(17) 0.34787(17) 0.15582(15) 0.0216(7) Uani 1 1 d . . .
C9 C 0.85473(17) 0.39698(17) 0.20993(15) 0.0250(8) Uani 1 1 d . . .
H9 H 0.8368 0.3839 0.2542 0.030 Uiso 1 1 calc R . .
C10 C 0.91113(18) 0.46481(19) 0.19928(17) 0.0318(8) Uani 1 1 d . . .
H10 H 0.9311 0.4986 0.2363 0.038 Uiso 1 1 calc R . .
C11 C 0.93849(19) 0.48380(19) 0.13563(19) 0.0356(9) Uani 1 1 d . . .
H11 H 0.9771 0.5306 0.1288 0.043 Uiso 1 1 calc R . .
C12 C 0.90996(19) 0.43500(19) 0.08150(17) 0.0348(8) Uani 1 1 d . . .
H12 H 0.9293 0.4477 0.0375 0.042 Uiso 1 1 calc R . .
C13 C 0.85269(18) 0.36713(19) 0.09198(16) 0.0318(8) Uani 1 1 d . . .
H13 H 0.8328 0.3335 0.0548 0.038 Uiso 1 1 calc R . .
C14 C 0.80763(17) 0.16839(16) 0.17387(15) 0.0205(7) Uani 1 1 d . . .
C15 C 0.80867(18) 0.12131(17) 0.23244(15) 0.0256(7) Uani 1 1 d . . .
H15 H 0.7751 0.1399 0.2698 0.031 Uiso 1 1 calc R . .
C16 C 0.85817(19) 0.04732(17) 0.23717(17) 0.0283(8) Uani 1 1 d . . .
H16 H 0.8589 0.0158 0.2776 0.034 Uiso 1 1 calc R . .
C17 C 0.90594(18) 0.02031(19) 0.18301(17) 0.0295(8) Uani 1 1 d . . .
H17 H 0.9393 -0.0305 0.1859 0.035 Uiso 1 1 calc R . .
C18 C 0.90622(19) 0.06612(19) 0.12422(17) 0.0340(8) Uani 1 1 d . . .
H18 H 0.9396 0.0468 0.0870 0.041 Uiso 1 1 calc R . .
C19 C 0.85778(18) 0.14023(19) 0.11962(16) 0.0303(8) Uani 1 1 d . . .
H19 H 0.8587 0.1721 0.0794 0.036 Uiso 1 1 calc R . .
P2 P 0.53192(5) 0.22570(5) 0.34561(4) 0.02059(18) Uani 1 1 d . . .
C20 C 0.57604(17) 0.20276(16) 0.43172(14) 0.0240(7) Uani 1 1 d . . .
H20A H 0.6080 0.2523 0.4509 0.029 Uiso 1 1 calc R . .
H20B H 0.5232 0.1894 0.4603 0.029 Uiso 1 1 calc R . .
C21 C 0.64320(19) 0.13062(17) 0.43229(14) 0.0215(7) Uani 1 1 d . . .
C22 C 0.61451(19) 0.05181(18) 0.45003(15) 0.0281(8) Uani 1 1 d . . .
H22 H 0.5519 0.0429 0.4619 0.034 Uiso 1 1 calc R . .
C23 C 0.6764(2) -0.01407(19) 0.45057(16) 0.0307(8) Uani 1 1 d D . .
O23 O 0.64626(15) -0.09151(13) 0.47083(12) 0.0449(6) Uani 1 1 d D . .
H23 H 0.668(2) -0.1275(11) 0.4439(13) 0.067 Uiso 1 1 d D . .
C24 C 0.7687(2) -0.00225(19) 0.43402(16) 0.0311(8) Uani 1 1 d D . .
O24 O 0.83271(14) -0.06595(13) 0.43502(13) 0.0460(6) Uani 1 1 d D . .
H24 H 0.8167(18) -0.1023(14) 0.4635(14) 0.069 Uiso 1 1 d D . .
C25 C 0.7975(2) 0.07485(18) 0.41482(15) 0.0305(8) Uani 1 1 d . . .
H25 H 0.8598 0.0832 0.4019 0.037 Uiso 1 1 calc R . .
C26 C 0.73513(18) 0.14115(18) 0.41427(14) 0.0237(7) Uani 1 1 d . . .
H26 H 0.7558 0.1946 0.4013 0.028 Uiso 1 1 calc R . .
C27 C 0.46457(18) 0.13391(17) 0.32175(15) 0.0205(7) Uani 1 1 d . . .
C28 C 0.39108(18) 0.10734(17) 0.36020(15) 0.0285(8) Uani 1 1 d . . .
H28 H 0.3744 0.1383 0.3986 0.034 Uiso 1 1 calc R . .
C29 C 0.34249(19) 0.03624(18) 0.34252(17) 0.0334(8) Uani 1 1 d . . .
H29 H 0.2928 0.0179 0.3689 0.040 Uiso 1 1 calc R . .
C30 C 0.3665(2) -0.00812(19) 0.28629(17) 0.0349(9) Uani 1 1 d . . .
H30 H 0.3325 -0.0567 0.2739 0.042 Uiso 1 1 calc R . .
C31 C 0.4392(2) 0.01727(18) 0.24788(17) 0.0345(8) Uani 1 1 d . . .
H31 H 0.4557 -0.0138 0.2095 0.041 Uiso 1 1 calc R . .
C32 C 0.48767(18) 0.08821(17) 0.26592(15) 0.0270(8) Uani 1 1 d . . .
H32 H 0.5377 0.1060 0.2396 0.032 Uiso 1 1 calc R . .
C33 C 0.44743(17) 0.30859(17) 0.35423(15) 0.0199(7) Uani 1 1 d . . .
C34 C 0.43655(18) 0.35151(17) 0.41371(16) 0.0259(8) Uani 1 1 d . . .
H34 H 0.4707 0.3351 0.4535 0.031 Uiso 1 1 calc R . .
C35 C 0.37615(18) 0.41833(18) 0.41576(16) 0.0292(8) Uani 1 1 d . . .
H35 H 0.3688 0.4474 0.4568 0.035 Uiso 1 1 calc R . .
C36 C 0.32679(19) 0.44252(18) 0.35832(18) 0.0328(9) Uani 1 1 d . . .
H36 H 0.2856 0.4885 0.3598 0.039 Uiso 1 1 calc R . .
C37 C 0.33686(19) 0.40030(19) 0.29849(17) 0.0355(9) Uani 1 1 d . . .
H37 H 0.3024 0.4171 0.2590 0.043 Uiso 1 1 calc R . .
C38 C 0.39714(18) 0.33360(18) 0.29617(16) 0.0312(8) Uani 1 1 d . . .
H38 H 0.4043 0.3048 0.2550 0.037 Uiso 1 1 calc R . .
S1 S 0.75257(5) 0.39855(5) 0.41809(4) 0.0262(2) Uani 1 1 d . . .
O1 O 0.72178(13) 0.37398(12) 0.35117(10) 0.0387(6) Uani 1 1 d . . .
O2 O 0.77207(13) 0.33251(11) 0.46489(10) 0.0370(6) Uani 1 1 d . . .
O3 O 0.70195(12) 0.46728(12) 0.44516(11) 0.0382(6) Uani 1 1 d . . .
C39 C 0.8673(2) 0.4432(2) 0.40479(17) 0.0306(8) Uani 1 1 d . . .
F1 F 0.86163(10) 0.50658(10) 0.36178(9) 0.0396(5) Uani 1 1 d . . .
F2 F 0.90755(11) 0.47048(11) 0.46205(9) 0.0459(5) Uani 1 1 d . . .
F3 F 0.92422(11) 0.38707(11) 0.37918(10) 0.0482(5) Uani 1 1 d . . .
O1T O 0.17748(12) 0.23612(13) 0.17956(11) 0.0388(6) Uani 1 1 d DU . .
C1T C 0.1888(2) 0.1798(2) 0.23594(18) 0.0457(10) Uani 1 1 d DU . .
H1T1 H 0.2479 0.1912 0.2617 0.055 Uiso 1 1 calc R . .
H1T2 H 0.1896 0.1216 0.2200 0.055 Uiso 1 1 calc R . .
C2T C 0.1071(3) 0.1943(2) 0.2793(2) 0.0605(11) Uani 1 1 d DU . .
H2T1 H 0.0540 0.1581 0.2655 0.073 Uiso 1 1 calc R . .
H2T2 H 0.1239 0.1844 0.3275 0.073 Uiso 1 1 calc R . .
C3T C 0.0847(3) 0.2834(2) 0.2665(2) 0.0648(12) Uani 1 1 d DU . .
H3T1 H 0.1232 0.3198 0.2966 0.078 Uiso 1 1 calc R . .
H3T2 H 0.0180 0.2948 0.2735 0.078 Uiso 1 1 calc R . .
C4T C 0.1073(2) 0.2960(2) 0.19428(18) 0.0484(10) Uani 1 1 d DU . .
H4T1 H 0.0511 0.2876 0.1645 0.058 Uiso 1 1 calc R . .
H4T2 H 0.1309 0.3530 0.1873 0.058 Uiso 1 1 calc R . .
O2T O 0.84408(14) -0.19012(13) 0.52716(12) 0.0477(7) Uani 1 1 d DU . .
C5T C 0.78461(19) -0.26109(19) 0.53876(17) 0.0415(9) Uani 1 1 d DU . .
H5T1 H 0.7323 -0.2627 0.5048 0.050 Uiso 1 1 calc R . .
H5T2 H 0.7588 -0.2579 0.5842 0.050 Uiso 1 1 calc R . .
C6T C 0.8451(2) -0.33760(19) 0.53297(18) 0.0427(9) Uani 1 1 d DU . .
H6T1 H 0.8713 -0.3551 0.5777 0.051 Uiso 1 1 calc R . .
H6T2 H 0.8095 -0.3842 0.5122 0.051 Uiso 1 1 calc R . .
C7T C 0.9205(2) -0.3085(2) 0.48818(19) 0.0568(11) Uani 1 1 d DU . .
H7T1 H 0.9778 -0.3422 0.4949 0.068 Uiso 1 1 calc R . .
H7T2 H 0.8997 -0.3105 0.4400 0.068 Uiso 1 1 calc R . .
C8T C 0.9355(2) -0.2212(2) 0.5117(2) 0.0579(12) Uani 1 1 d DU . .
H8T1 H 0.9779 -0.2198 0.5523 0.070 Uiso 1 1 calc R . .
H8T2 H 0.9630 -0.1874 0.4759 0.070 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
P2 Ag1 P1 159.23(3) . . ?
P2 Ag1 O1 93.50(5) . . ?
P1 Ag1 O1 106.99(5) . . ?
C14 P1 C8 106.69(12) . . ?
C14 P1 C1 107.12(13) . . ?
C8 P1 C1 101.53(13) . . ?
C14 P1 Ag1 107.08(10) . . ?
C8 P1 Ag1 121.02(10) . . ?
C1 P1 Ag1 112.56(9) . . ?
C2 C1 P1 113.62(19) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 O4 117.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
O4 C4 C5 121.7(2) . . ?
C4 O4 H4 112.1(16) . . ?
O5 C5 C4 116.4(2) . . ?
O5 C5 C6 124.3(3) . . ?
C4 C5 C6 119.3(2) . . ?
C5 O5 H5 110.0(15) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 119.0(3) . . ?
C13 C8 P1 122.5(2) . . ?
C9 C8 P1 118.4(2) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 120.9(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 118.7(3) . . ?
C15 C14 P1 118.6(2) . . ?
C19 C14 P1 122.7(2) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C33 P2 C27 105.81(12) . . ?
C33 P2 C20 105.49(13) . . ?
C27 P2 C20 103.76(13) . . ?
C33 P2 Ag1 110.01(9) . . ?
C27 P2 Ag1 115.82(10) . . ?
C20 P2 Ag1 115.03(9) . . ?
C21 C20 P2 110.99(19) . . ?
C21 C20 H20A 109.4 . . ?
P2 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
P2 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 C20 120.8(3) . . ?
C26 C21 C20 121.1(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 O23 119.0(3) . . ?
C22 C23 C24 120.7(3) . . ?
O23 C23 C24 120.2(3) . . ?
C23 O23 H23 107.7(17) . . ?
C25 C24 O24 118.1(3) . . ?
C25 C24 C23 119.4(3) . . ?
O24 C24 C23 122.4(3) . . ?
C24 O24 H24 108.9(16) . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.4(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 P2 120.0(2) . . ?
C28 C27 P2 120.9(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 119.2(3) . . ?
C34 C33 P2 123.2(2) . . ?
C38 C33 P2 117.4(2) . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
O2 S1 O1 115.99(12) . . ?
O2 S1 O3 114.71(13) . . ?
O1 S1 O3 114.54(13) . . ?
O2 S1 C39 103.46(13) . . ?
O1 S1 C39 102.72(14) . . ?
O3 S1 C39 102.87(13) . . ?
S1 O1 Ag1 150.82(12) . . ?
F2 C39 F1 107.8(2) . . ?
F2 C39 F3 107.3(2) . . ?
F1 C39 F3 107.4(3) . . ?
F2 C39 S1 111.8(2) . . ?
F1 C39 S1 111.30(19) . . ?
F3 C39 S1 111.0(2) . . ?
C4T O1T C1T 108.9(2) . . ?
O1T C1T C2T 106.2(2) . . ?
O1T C1T H1T1 110.5 . . ?
C2T C1T H1T1 110.5 . . ?
O1T C1T H1T2 110.5 . . ?
C2T C1T H1T2 110.5 . . ?
H1T1 C1T H1T2 108.7 . . ?
C3T C2T C1T 102.8(3) . . ?
C3T C2T H2T1 111.2 . . ?
C1T C2T H2T1 111.2 . . ?
C3T C2T H2T2 111.2 . . ?
C1T C2T H2T2 111.2 . . ?
H2T1 C2T H2T2 109.1 . . ?
C2T C3T C4T 103.9(3) . . ?
C2T C3T H3T1 111.0 . . ?
C4T C3T H3T1 111.0 . . ?
C2T C3T H3T2 111.0 . . ?
C4T C3T H3T2 111.0 . . ?
H3T1 C3T H3T2 109.0 . . ?
O1T C4T C3T 106.6(3) . . ?
O1T C4T H4T1 110.4 . . ?
C3T C4T H4T1 110.4 . . ?
O1T C4T H4T2 110.4 . . ?
C3T C4T H4T2 110.4 . . ?
H4T1 C4T H4T2 108.6 . . ?
C8T O2T C5T 107.7(2) . . ?
O2T C5T C6T 106.7(2) . . ?
O2T C5T H5T1 110.4 . . ?
C6T C5T H5T1 110.4 . . ?
O2T C5T H5T2 110.4 . . ?
C6T C5T H5T2 110.4 . . ?
H5T1 C5T H5T2 108.6 . . ?
C7T C6T C5T 102.7(3) . . ?
C7T C6T H6T1 111.2 . . ?
C5T C6T H6T1 111.2 . . ?
C7T C6T H6T2 111.2 . . ?
C5T C6T H6T2 111.2 . . ?
H6T1 C6T H6T2 109.1 . . ?
C8T C7T C6T 102.0(3) . . ?
C8T C7T H7T1 111.4 . . ?
C6T C7T H7T1 111.4 . . ?
C8T C7T H7T2 111.4 . . ?
C6T C7T H7T2 111.4 . . ?
H7T1 C7T H7T2 109.2 . . ?
O2T C8T C7T 105.7(2) . . ?
O2T C8T H8T1 110.6 . . ?
C7T C8T H8T1 110.6 . . ?
O2T C8T H8T2 110.6 . . ?
C7T C8T H8T2 110.6 . . ?
H8T1 C8T H8T2 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 P2 2.3990(8) . ?
Ag1 P1 2.4008(8) . ?
Ag1 O1 2.5757(19) . ?
P1 C14 1.824(3) . ?
P1 C8 1.825(3) . ?
P1 C1 1.841(2) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.387(4) . ?
C2 C3 1.393(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 O4 1.382(3) . ?
C4 C5 1.386(4) . ?
O4 H4 0.831(12) . ?
C5 O5 1.368(3) . ?
C5 C6 1.388(3) . ?
O5 H5 0.846(12) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.382(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C33 1.818(3) . ?
P2 C27 1.821(3) . ?
P2 C20 1.836(3) . ?
C20 C21 1.511(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.386(4) . ?
C21 C26 1.393(3) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 O23 1.387(3) . ?
C23 C24 1.392(4) . ?
O23 H23 0.856(13) . ?
C24 C25 1.369(4) . ?
C24 O24 1.378(3) . ?
O24 H24 0.853(13) . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.382(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 C38 1.394(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
S1 O2 1.4332(19) . ?
S1 O1 1.438(2) . ?
S1 O3 1.441(2) . ?
S1 C39 1.827(3) . ?
C39 F2 1.329(3) . ?
C39 F1 1.332(3) . ?
C39 F3 1.334(3) . ?
O1T C4T 1.435(3) . ?
O1T C1T 1.445(3) . ?
C1T C2T 1.502(4) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.491(4) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.497(4) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O2T C8T 1.451(3) . ?
O2T C5T 1.452(3) . ?
C5T C6T 1.516(4) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T C7T 1.504(4) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C7T C8T 1.497(4) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9900 . ?
C8T H8T2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O1T 0.831(12) 1.895(14) 2.690(3) 160(3) .
O5 H5 O3 0.846(12) 1.887(13) 2.730(3) 174(3) 2_645
O23 H23 O4 0.856(13) 1.987(17) 2.791(3) 156(3) 2_645
O24 H24 O2T 0.853(13) 1.927(15) 2.712(3) 152(2) .
C1T H1T2 F1 0.99 2.55 3.460(4) 152.2 2_645
C18 H18 F2 0.95 2.52 3.273(4) 136.4 4_565
C9 H9 O1 0.95 2.59 3.475(4) 155.0 .
C26 H26 O2 0.95 2.56 3.282(3) 132.6 .
C1 H1B O2 0.99 2.37 3.353(3) 173.3 4_565
C19 H19 O2 0.95 2.55 3.291(4) 135.4 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ag1 P1 C14 -63.31(11) . . . . ?
O1 Ag1 P1 C14 107.11(10) . . . . ?
P2 Ag1 P1 C8 174.31(11) . . . . ?
O1 Ag1 P1 C8 -15.27(11) . . . . ?
P2 Ag1 P1 C1 54.15(13) . . . . ?
O1 Ag1 P1 C1 -135.43(11) . . . . ?
C14 P1 C1 C2 88.7(2) . . . . ?
C8 P1 C1 C2 -159.6(2) . . . . ?
Ag1 P1 C1 C2 -28.7(2) . . . . ?
P1 C1 C2 C7 -90.4(3) . . . . ?
P1 C1 C2 C3 91.3(3) . . . . ?
C7 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C2 C3 C4 O4 -176.5(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 O5 179.3(2) . . . . ?
O4 C4 C5 O5 -2.7(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
O4 C4 C5 C6 177.6(2) . . . . ?
O5 C5 C6 C7 179.4(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C2 1.1(4) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 -178.3(2) . . . . ?
C14 P1 C8 C13 82.3(2) . . . . ?
C1 P1 C8 C13 -29.8(3) . . . . ?
Ag1 P1 C8 C13 -155.2(2) . . . . ?
C14 P1 C8 C9 -102.3(2) . . . . ?
C1 P1 C8 C9 145.7(2) . . . . ?
Ag1 P1 C8 C9 20.2(2) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
P1 C8 C9 C10 -174.4(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
P1 C8 C13 C12 174.7(2) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C8 P1 C14 C15 119.9(2) . . . . ?
C1 P1 C14 C15 -132.0(2) . . . . ?
Ag1 P1 C14 C15 -11.1(2) . . . . ?
C8 P1 C14 C19 -59.7(2) . . . . ?
C1 P1 C14 C19 48.4(2) . . . . ?
Ag1 P1 C14 C19 169.4(2) . . . . ?
C19 C14 C15 C16 -0.3(4) . . . . ?
P1 C14 C15 C16 -179.89(19) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?
C15 C14 C19 C18 1.0(4) . . . . ?
P1 C14 C19 C18 -179.5(2) . . . . ?
P1 Ag1 P2 C33 -118.87(11) . . . . ?
O1 Ag1 P2 C33 70.30(10) . . . . ?
P1 Ag1 P2 C27 1.01(13) . . . . ?
O1 Ag1 P2 C27 -169.82(10) . . . . ?
P1 Ag1 P2 C20 122.19(11) . . . . ?
O1 Ag1 P2 C20 -48.64(11) . . . . ?
C33 P2 C20 C21 176.48(19) . . . . ?
C27 P2 C20 C21 65.4(2) . . . . ?
Ag1 P2 C20 C21 -62.1(2) . . . . ?
P2 C20 C21 C22 -100.3(3) . . . . ?
P2 C20 C21 C26 78.9(3) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
C20 C21 C22 C23 -179.9(3) . . . . ?
C21 C22 C23 O23 177.8(3) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -2.2(5) . . . . ?
O23 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C24 O24 178.9(3) . . . . ?
O23 C23 C24 O24 1.9(5) . . . . ?
O24 C24 C25 C26 -178.9(3) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
C20 C21 C26 C25 179.9(2) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C33 P2 C27 C32 128.1(2) . . . . ?
C20 P2 C27 C32 -121.1(2) . . . . ?
Ag1 P2 C27 C32 5.9(3) . . . . ?
C33 P2 C27 C28 -53.7(3) . . . . ?
C20 P2 C27 C28 57.1(2) . . . . ?
Ag1 P2 C27 C28 -175.86(19) . . . . ?
C32 C27 C28 C29 0.1(4) . . . . ?
P2 C27 C28 C29 -178.1(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 0.1(4) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
P2 C27 C32 C31 178.3(2) . . . . ?
C27 P2 C33 C34 120.0(2) . . . . ?
C20 P2 C33 C34 10.4(3) . . . . ?
Ag1 P2 C33 C34 -114.2(2) . . . . ?
C27 P2 C33 C38 -65.3(2) . . . . ?
C20 P2 C33 C38 -174.9(2) . . . . ?
Ag1 P2 C33 C38 60.5(2) . . . . ?
C38 C33 C34 C35 0.3(4) . . . . ?
P2 C33 C34 C35 174.9(2) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C34 C33 C38 C37 -0.3(4) . . . . ?
P2 C33 C38 C37 -175.3(2) . . . . ?
O2 S1 O1 Ag1 21.8(3) . . . . ?
O3 S1 O1 Ag1 -115.4(2) . . . . ?
C39 S1 O1 Ag1 133.9(3) . . . . ?
P2 Ag1 O1 S1 40.9(3) . . . . ?
P1 Ag1 O1 S1 -135.7(2) . . . . ?
O2 S1 C39 F2 -59.3(2) . . . . ?
O1 S1 C39 F2 179.6(2) . . . . ?
O3 S1 C39 F2 60.4(2) . . . . ?
O2 S1 C39 F1 -180.0(2) . . . . ?
O1 S1 C39 F1 59.0(2) . . . . ?
O3 S1 C39 F1 -60.3(2) . . . . ?
O2 S1 C39 F3 60.5(2) . . . . ?
O1 S1 C39 F3 -60.6(2) . . . . ?
O3 S1 C39 F3 -179.8(2) . . . . ?
C4T O1T C1T C2T 13.4(3) . . . . ?
O1T C1T C2T C3T -29.5(4) . . . . ?
C1T C2T C3T C4T 33.9(4) . . . . ?
C1T O1T C4T C3T 8.3(3) . . . . ?
C2T C3T C4T O1T -26.7(4) . . . . ?
C8T O2T C5T C6T 2.6(3) . . . . ?
O2T C5T C6T C7T -25.3(3) . . . . ?
C5T C6T C7T C8T 37.3(3) . . . . ?
C5T O2T C8T C7T 21.5(3) . . . . ?
C6T C7T C8T O2T -36.8(3) . . . . ?
