#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006010.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_7006010
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 - CH2Cl2 - C3H7NO
;
_chemical_formula_sum            'C43 H43 Ag Cl2 F3 N O8 P2 S'
_chemical_formula_weight         1031.55
_chemical_name_common
;Silver-bis(3-((diphenylphosphanyl)-methyl)-benzene-1,2-diol)-
triflate
;
_chemical_name_systematic
;
Silver-bis{3-[(diphenylphosphanyl)-methyl]-benzene-1,2-diol}-triflate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.818(1)
_cell_length_b                   22.343(2)
_cell_length_c                   15.085(1)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     4509.7(6)
_computing_cell_refinement       DIRAX
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  NoniusKappaCCD
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37390
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Tmin:Tmax=0.6409'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.391
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+24.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                5128
_reflns_number_total             7908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708252e.txt
_cod_data_source_block           dg004_hy_compound_4
_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)/n
_cod_database_code               7006010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.0000 0.0000 0.03105(19) Uani 1 2 d S . .
C1 C 0.6855(4) 0.0915(3) 0.1277(4) 0.0225(13) Uani 1 1 d D . .
O1 O 0.7107(3) 0.03207(19) 0.1297(3) 0.0319(10) Uani 1 1 d D . .
H1 H 0.7713(15) 0.0266(19) 0.132(5) 0.048 Uiso 1 1 d D . .
C2 C 0.7307(4) 0.1335(3) 0.0821(4) 0.0264(14) Uani 1 1 d D . .
O2 O 0.8038(3) 0.11212(19) 0.0436(3) 0.0337(10) Uani 1 1 d D . .
H2 H 0.844(3) 0.1388(15) 0.037(5) 0.051 Uiso 1 1 d D . .
C3 C 0.7004(4) 0.1921(3) 0.0787(5) 0.0371(16) Uani 1 1 d . . .
H3 H 0.7299 0.2206 0.0467 0.044 Uiso 1 1 calc R . .
C4 C 0.6273(5) 0.2104(3) 0.1212(5) 0.0427(18) Uani 1 1 d . . .
H4 H 0.6067 0.2511 0.1181 0.051 Uiso 1 1 calc R . .
C5 C 0.5843(4) 0.1691(3) 0.1682(5) 0.0358(16) Uani 1 1 d . . .
H5 H 0.5351 0.1817 0.1984 0.043 Uiso 1 1 calc R . .
C6 C 0.6126(4) 0.1093(3) 0.1715(4) 0.0254(13) Uani 1 1 d . . .
C7 C 0.5669(4) 0.0616(3) 0.2208(4) 0.0236(13) Uani 1 1 d . . .
H7A H 0.5446 0.0801 0.2719 0.028 Uiso 1 1 calc R . .
H7B H 0.6180 0.0310 0.2467 0.028 Uiso 1 1 calc R . .
P1 P 0.46014(10) 0.02584(7) 0.14139(10) 0.0222(3) Uani 1 1 d . . .
C8 C 0.4277(4) -0.0382(3) 0.2030(4) 0.0213(12) Uani 1 1 d . . .
C9 C 0.3498(4) -0.0748(3) 0.1564(4) 0.0285(14) Uani 1 1 d . . .
H9 H 0.3178 -0.0664 0.0943 0.034 Uiso 1 1 calc R . .
C10 C 0.3185(5) -0.1231(3) 0.1988(5) 0.0337(15) Uani 1 1 d . . .
H10 H 0.2651 -0.1475 0.1662 0.040 Uiso 1 1 calc R . .
C11 C 0.3654(5) -0.1360(3) 0.2897(4) 0.0338(15) Uani 1 1 d . . .
H11 H 0.3434 -0.1687 0.3197 0.041 Uiso 1 1 calc R . .
C12 C 0.4444(4) -0.1008(3) 0.3362(4) 0.0311(14) Uani 1 1 d . . .
H12 H 0.4778 -0.1103 0.3977 0.037 Uiso 1 1 calc R . .
C13 C 0.4750(4) -0.0521(3) 0.2937(4) 0.0276(14) Uani 1 1 d . . .
H13 H 0.5286 -0.0279 0.3264 0.033 Uiso 1 1 calc R . .
C14 C 0.3531(4) 0.0753(3) 0.1321(4) 0.0229(13) Uani 1 1 d . . .
C15 C 0.3376(4) 0.1063(3) 0.2073(4) 0.0314(15) Uani 1 1 d . . .
H15 H 0.3871 0.1053 0.2637 0.038 Uiso 1 1 calc R . .
C16 C 0.2499(5) 0.1388(3) 0.2002(5) 0.0409(17) Uani 1 1 d . . .
H16 H 0.2403 0.1606 0.2514 0.049 Uiso 1 1 calc R . .
C17 C 0.1763(5) 0.1392(3) 0.1181(5) 0.0420(18) Uani 1 1 d . . .
H17 H 0.1154 0.1601 0.1136 0.050 Uiso 1 1 calc R . .
C18 C 0.1923(5) 0.1095(3) 0.0441(5) 0.0416(18) Uani 1 1 d . . .
H18 H 0.1427 0.1107 -0.0123 0.050 Uiso 1 1 calc R . .
C19 C 0.2803(4) 0.0773(3) 0.0497(4) 0.0316(15) Uani 1 1 d . . .
H19 H 0.2904 0.0570 -0.0025 0.038 Uiso 1 1 calc R . .
Ag2 Ag 0.5000 0.5000 0.0000 0.0334(2) Uani 1 2 d S . .
C20 C 0.7441(4) 0.4651(3) 0.0899(4) 0.0270(14) Uani 1 1 d D . .
O20 O 0.6937(4) 0.4550(2) 0.1563(3) 0.0452(12) Uani 1 1 d D . .
H20 H 0.680(6) 0.4190(9) 0.162(4) 0.068 Uiso 1 1 d D . .
C21 C 0.7823(4) 0.4169(3) 0.0498(4) 0.0266(13) Uani 1 1 d D . .
O21 O 0.7679(3) 0.36111(19) 0.0819(3) 0.0345(10) Uani 1 1 d D . .
H21 H 0.808(4) 0.3355(15) 0.071(5) 0.052 Uiso 1 1 d D . .
C22 C 0.8304(4) 0.4273(3) -0.0187(4) 0.0312(14) Uani 1 1 d . . .
H22 H 0.8543 0.3947 -0.0475 0.037 Uiso 1 1 calc R . .
C23 C 0.8438(5) 0.4854(3) -0.0453(5) 0.0375(16) Uani 1 1 d . . .
H23 H 0.8770 0.4925 -0.0924 0.045 Uiso 1 1 calc R . .
C24 C 0.8085(4) 0.5335(3) -0.0031(4) 0.0338(15) Uani 1 1 d . . .
H24 H 0.8191 0.5733 -0.0205 0.041 Uiso 1 1 calc R . .
C25 C 0.7577(4) 0.5231(3) 0.0645(4) 0.0264(14) Uani 1 1 d . . .
C26 C 0.7178(4) 0.5740(3) 0.1114(4) 0.0299(14) Uani 1 1 d . . .
H26A H 0.7601 0.6099 0.1128 0.036 Uiso 1 1 calc R . .
H26B H 0.7200 0.5627 0.1754 0.036 Uiso 1 1 calc R . .
P2 P 0.58818(11) 0.59103(7) 0.04946(10) 0.0268(4) Uani 1 1 d . . .
C27 C 0.5408(4) 0.6414(3) 0.1237(4) 0.0266(13) Uani 1 1 d . . .
C28 C 0.4415(4) 0.6597(3) 0.0932(5) 0.0375(16) Uani 1 1 d . . .
H28 H 0.4008 0.6449 0.0372 0.045 Uiso 1 1 calc R . .
C29 C 0.4028(5) 0.7000(3) 0.1458(5) 0.0470(19) Uani 1 1 d . . .
H29 H 0.3355 0.7130 0.1250 0.056 Uiso 1 1 calc R . .
C30 C 0.4606(5) 0.7212(3) 0.2276(5) 0.0448(18) Uani 1 1 d . . .
H30 H 0.4331 0.7481 0.2636 0.054 Uiso 1 1 calc R . .
C31 C 0.5587(5) 0.7032(3) 0.2569(5) 0.0471(19) Uani 1 1 d . . .
H31 H 0.5991 0.7182 0.3129 0.057 Uiso 1 1 calc R . .
C32 C 0.5989(5) 0.6635(3) 0.2054(4) 0.0356(16) Uani 1 1 d . . .
H32 H 0.6667 0.6514 0.2262 0.043 Uiso 1 1 calc R . .
C33 C 0.5977(4) 0.6386(3) -0.0463(4) 0.0365(16) Uani 1 1 d . . .
C34 C 0.5476(7) 0.6227(4) -0.1336(5) 0.060(2) Uani 1 1 d . . .
H34 H 0.5083 0.5873 -0.1446 0.072 Uiso 1 1 calc R . .
C35 C 0.5557(10) 0.6603(5) -0.2067(6) 0.089(4) Uani 1 1 d . . .
H35 H 0.5232 0.6491 -0.2677 0.107 Uiso 1 1 calc R . .
C36 C 0.6089(7) 0.7119(5) -0.1916(7) 0.079(3) Uani 1 1 d . . .
H36 H 0.6137 0.7365 -0.2417 0.095 Uiso 1 1 calc R . .
C37 C 0.6554(6) 0.7285(6) -0.1043(8) 0.111(5) Uani 1 1 d . . .
H37 H 0.6927 0.7646 -0.0939 0.133 Uiso 1 1 calc R . .
C38 C 0.6488(6) 0.6929(5) -0.0300(6) 0.083(4) Uani 1 1 d . . .
H38 H 0.6787 0.7055 0.0308 0.100 Uiso 1 1 calc R . .
S1 S 0.91657(10) 0.25434(7) -0.03442(10) 0.0272(3) Uani 1 1 d . . .
O11 O 0.9097(3) 0.28657(18) 0.0472(3) 0.0330(10) Uani 1 1 d . . .
O12 O 0.8469(3) 0.2735(3) -0.1161(3) 0.0562(15) Uani 1 1 d . . .
O13 O 0.9282(4) 0.1908(2) -0.0222(4) 0.0493(13) Uani 1 1 d . . .
C1T C 1.0372(5) 0.2776(3) -0.0506(4) 0.0321(15) Uani 1 1 d . . .
F1 F 1.0606(3) 0.2490(2) -0.1191(3) 0.0540(11) Uani 1 1 d . . .
F2 F 1.1103(3) 0.2687(2) 0.0235(3) 0.0540(11) Uani 1 1 d . . .
F3 F 1.0364(3) 0.33628(18) -0.0694(3) 0.0601(12) Uani 1 1 d . . .
O1D O 0.8861(3) -0.0084(2) 0.1201(4) 0.0493(13) Uani 1 1 d . . .
C1D C 0.9593(5) 0.0029(3) 0.1829(5) 0.0431(17) Uani 1 1 d . . .
H1D H 0.9483 0.0230 0.2350 0.052 Uiso 1 1 calc R . .
N1D N 1.0531(4) -0.0112(3) 0.1832(4) 0.0432(15) Uani 1 1 d . . .
C2D C 1.1371(6) 0.0025(4) 0.2606(6) 0.069(3) Uani 1 1 d . . .
H2D1 H 1.1144 0.0285 0.3038 0.103 Uiso 1 1 calc R . .
H2D2 H 1.1893 0.0230 0.2386 0.103 Uiso 1 1 calc R . .
H2D3 H 1.1640 -0.0347 0.2914 0.103 Uiso 1 1 calc R . .
C3D C 1.0749(5) -0.0430(4) 0.1065(5) 0.053(2) Uani 1 1 d . . .
H3D1 H 1.0134 -0.0476 0.0579 0.079 Uiso 1 1 calc R . .
H3D2 H 1.1021 -0.0826 0.1268 0.079 Uiso 1 1 calc R . .
H3D3 H 1.1240 -0.0204 0.0831 0.079 Uiso 1 1 calc R . .
C1C C 0.3607(5) 0.1340(5) -0.1739(6) 0.071(3) Uiso 0.75 1 d PDU A 1
H1C1 H 0.3884 0.1442 -0.2265 0.086 Uiso 0.75 1 calc PR A 1
H1C2 H 0.3509 0.0901 -0.1744 0.086 Uiso 0.75 1 calc PR A 1
Cl1 Cl 0.4472(2) 0.15345(14) -0.0739(2) 0.0686(8) Uiso 0.75 1 d PDU A 1
Cl2 Cl 0.2458(2) 0.16824(16) -0.1889(2) 0.0831(9) Uiso 0.75 1 d PDU A 1
C1C' C 0.3238(11) 0.1089(11) -0.190(2) 0.071(3) Uiso 0.25 1 d PDU B 2
H1C3 H 0.3625 0.1096 -0.2371 0.086 Uiso 0.25 1 calc PR B 2
H1C4 H 0.3358 0.0703 -0.1568 0.086 Uiso 0.25 1 calc PR B 2
Cl1' Cl 0.3556(6) 0.1677(4) -0.1163(6) 0.0686(8) Uiso 0.25 1 d PDU B 2
Cl2' Cl 0.1998(7) 0.1193(5) -0.2381(7) 0.0831(9) Uiso 0.25 1 d PDU 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ag1 P1 180.00(10) 3_655 . ?
O1 C1 C6 118.4(5) . . ?
O1 C1 C2 121.3(5) . . ?
C6 C1 C2 120.3(5) . . ?
C1 O1 H1 113(3) . . ?
O2 C2 C3 124.5(6) . . ?
O2 C2 C1 116.2(5) . . ?
C3 C2 C1 119.3(6) . . ?
C2 O2 H2 113(3) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C7 122.9(5) . . ?
C1 C6 C7 117.8(5) . . ?
C6 C7 P1 110.5(4) . . ?
C6 C7 H7A 109.5 . . ?
P1 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 P1 C14 102.5(2) . . ?
C8 P1 C7 105.6(3) . . ?
C14 P1 C7 106.9(3) . . ?
C8 P1 Ag1 113.88(19) . . ?
C14 P1 Ag1 116.04(19) . . ?
C7 P1 Ag1 111.02(19) . . ?
C9 C8 C13 118.4(5) . . ?
C9 C8 P1 117.5(4) . . ?
C13 C8 P1 124.1(4) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 P1 121.8(4) . . ?
C19 C14 P1 118.7(5) . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.7(6) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
P2 Ag2 P2 180.0 . 3_665 ?
O20 C20 C25 119.1(5) . . ?
O20 C20 C21 120.3(6) . . ?
C25 C20 C21 120.7(5) . . ?
C20 O20 H20 113(3) . . ?
O21 C21 C22 123.9(5) . . ?
O21 C21 C20 116.3(5) . . ?
C22 C21 C20 119.8(6) . . ?
C21 O21 H21 113(3) . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C25 C24 119.3(6) . . ?
C20 C25 C26 119.1(5) . . ?
C24 C25 C26 121.6(6) . . ?
C25 C26 P2 109.9(4) . . ?
C25 C26 H26A 109.7 . . ?
P2 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
P2 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 P2 C33 103.6(3) . . ?
C27 P2 C26 105.6(3) . . ?
C33 P2 C26 105.6(3) . . ?
C27 P2 Ag2 118.95(19) . . ?
C33 P2 Ag2 112.3(2) . . ?
C26 P2 Ag2 109.7(2) . . ?
C32 C27 C28 119.5(6) . . ?
C32 C27 P2 123.4(4) . . ?
C28 C27 P2 117.0(5) . . ?
C29 C28 C27 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.3(6) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C38 120.3(7) . . ?
C34 C33 P2 119.4(6) . . ?
C38 C33 P2 120.1(6) . . ?
C33 C34 C35 118.5(9) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 121.3(9) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 119.8(9) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.8(10) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 119.1(9) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
O12 S1 O13 115.9(3) . . ?
O12 S1 O11 114.3(3) . . ?
O13 S1 O11 114.3(3) . . ?
O12 S1 C1T 103.9(3) . . ?
O13 S1 C1T 102.8(3) . . ?
O11 S1 C1T 103.2(3) . . ?
F1 C1T F2 107.7(5) . . ?
F1 C1T F3 107.4(5) . . ?
F2 C1T F3 106.8(5) . . ?
F1 C1T S1 112.3(4) . . ?
F2 C1T S1 112.1(4) . . ?
F3 C1T S1 110.3(4) . . ?
O1D C1D N1D 124.6(7) . . ?
O1D C1D H1D 117.7 . . ?
N1D C1D H1D 117.7 . . ?
C1D N1D C3D 120.5(6) . . ?
C1D N1D C2D 122.2(7) . . ?
C3D N1D C2D 117.3(6) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
Cl2 C1C Cl1 114.6(5) . . ?
Cl2 C1C H1C1 108.6 . . ?
Cl1 C1C H1C1 108.6 . . ?
Cl2 C1C H1C2 108.6 . . ?
Cl1 C1C H1C2 108.6 . . ?
H1C1 C1C H1C2 107.6 . . ?
Cl2' C1C' Cl1' 103.9(7) . . ?
Cl2' C1C' H1C3 111.0 . . ?
Cl1' C1C' H1C3 111.0 . . ?
Cl2' C1C' H1C4 111.0 . . ?
Cl1' C1C' H1C4 111.0 . . ?
H1C3 C1C' H1C4 109.0 . . ?
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 P1 2.4026(15) 3_655 ?
Ag1 P1 2.4026(15) . ?
C1 O1 1.370(7) . ?
C1 C6 1.395(8) . ?
C1 C2 1.399(8) . ?
O1 H1 0.839(10) . ?
C2 O2 1.371(7) . ?
C2 C3 1.373(9) . ?
O2 H2 0.838(10) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.523(8) . ?
C7 P1 1.835(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
P1 C8 1.822(6) . ?
P1 C14 1.823(6) . ?
C8 C9 1.395(8) . ?
C8 C13 1.395(8) . ?
C9 C10 1.378(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 C19 1.391(8) . ?
C15 C16 1.394(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Ag2 P2 2.3924(16) . ?
Ag2 P2 2.3924(16) 3_665 ?
C20 O20 1.374(7) . ?
C20 C25 1.377(9) . ?
C20 C21 1.400(8) . ?
O20 H20 0.834(10) . ?
C21 O21 1.370(7) . ?
C21 C22 1.380(8) . ?
O21 H21 0.838(10) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.515(8) . ?
C26 P2 1.842(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P2 C27 1.820(6) . ?
P2 C33 1.824(7) . ?
C27 C32 1.383(8) . ?
C27 C28 1.395(8) . ?
C28 C29 1.392(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.373(10) . ?
C33 C38 1.395(11) . ?
C34 C35 1.413(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.357(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
S1 O12 1.427(5) . ?
S1 O13 1.436(5) . ?
S1 O11 1.449(4) . ?
S1 C1T 1.820(6) . ?
C1T F1 1.321(7) . ?
C1T F2 1.322(7) . ?
C1T F3 1.341(7) . ?
O1D C1D 1.227(8) . ?
C1D N1D 1.333(8) . ?
C1D H1D 0.9500 . ?
N1D C3D 1.453(9) . ?
N1D C2D 1.458(9) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C1C Cl2 1.725(6) . ?
C1C Cl1 1.729(6) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C1C' Cl2' 1.702(7) . ?
C1C' Cl1' 1.706(7) . ?
C1C' H1C3 0.9900 . ?
C1C' H1C4 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
O1 H1 O1D 0.839(10) 1.816(18) 2.625(6) 161(5) .
O2 H2 O13 0.838(10) 2.00(2) 2.807(6) 161(6) .
O20 H20 Cl2' 0.834(10) 1.70(6) 2.288(11) 126(6) 4_666
O20 H20 Cl2 0.834(10) 2.95(6) 3.566(6) 133(7) 4_666
O21 H21 O11 0.838(10) 1.887(14) 2.720(6) 172(5) .
C1C' H1C4 O1 0.99 2.44 3.35(3) 152.2 3_655
C9 H9 O2 0.95 2.54 3.332(7) 141.1 3_655
C29 H29 O12 0.95 2.51 3.418(8) 160.4 3_665
C36 H36 O12 0.95 2.48 3.401(10) 162.5 2_654
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
O1 C1 C2 O2 -2.8(7) . . . . ?
C6 C1 C2 O2 178.0(5) . . . . ?
O1 C1 C2 C3 177.4(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
O2 C2 C3 C4 -178.6(6) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
C4 C5 C6 C7 -179.0(6) . . . . ?
O1 C1 C6 C5 -178.4(5) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
O1 C1 C6 C7 1.3(7) . . . . ?
C2 C1 C6 C7 -179.4(5) . . . . ?
C5 C6 C7 P1 92.3(6) . . . . ?
C1 C6 C7 P1 -87.3(5) . . . . ?
C6 C7 P1 C8 170.1(4) . . . . ?
C6 C7 P1 C14 -81.2(4) . . . . ?
C6 C7 P1 Ag1 46.2(4) . . . . ?
P1 Ag1 P1 C8 -40.9(2) 3_655 . . . ?
P1 Ag1 P1 C14 -159.5(2) 3_655 . . . ?
P1 Ag1 P1 C7 78.2(2) 3_655 . . . ?
C14 P1 C8 C9 70.3(5) . . . . ?
C7 P1 C8 C9 -177.9(4) . . . . ?
Ag1 P1 C8 C9 -55.8(5) . . . . ?
C14 P1 C8 C13 -108.8(5) . . . . ?
C7 P1 C8 C13 2.9(6) . . . . ?
Ag1 P1 C8 C13 125.0(5) . . . . ?
C13 C8 C9 C10 1.2(9) . . . . ?
P1 C8 C9 C10 -178.0(5) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C11 C12 C13 C8 -1.0(9) . . . . ?
C9 C8 C13 C12 -0.6(8) . . . . ?
P1 C8 C13 C12 178.6(5) . . . . ?
C8 P1 C14 C15 72.7(5) . . . . ?
C7 P1 C14 C15 -38.1(5) . . . . ?
Ag1 P1 C14 C15 -162.6(4) . . . . ?
C8 P1 C14 C19 -101.0(5) . . . . ?
C7 P1 C14 C19 148.2(5) . . . . ?
Ag1 P1 C14 C19 23.7(5) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
P1 C14 C15 C16 -173.3(5) . . . . ?
C14 C15 C16 C17 1.4(10) . . . . ?
C15 C16 C17 C18 -2.3(10) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C15 C14 C19 C18 -1.2(9) . . . . ?
P1 C14 C19 C18 172.7(5) . . . . ?
C17 C18 C19 C14 0.2(10) . . . . ?
O20 C20 C21 O21 -1.2(8) . . . . ?
C25 C20 C21 O21 177.7(5) . . . . ?
O20 C20 C21 C22 178.2(5) . . . . ?
C25 C20 C21 C22 -2.9(8) . . . . ?
O21 C21 C22 C23 -178.4(6) . . . . ?
C20 C21 C22 C23 2.2(9) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
O20 C20 C25 C24 -179.8(5) . . . . ?
C21 C20 C25 C24 1.3(8) . . . . ?
O20 C20 C25 C26 0.7(8) . . . . ?
C21 C20 C25 C26 -178.3(5) . . . . ?
C23 C24 C25 C20 0.8(8) . . . . ?
C23 C24 C25 C26 -179.6(5) . . . . ?
C20 C25 C26 P2 -89.1(6) . . . . ?
C24 C25 C26 P2 91.4(6) . . . . ?
C25 C26 P2 C27 168.9(4) . . . . ?
C25 C26 P2 C33 -81.7(5) . . . . ?
C25 C26 P2 Ag2 39.6(5) . . . . ?
P2 Ag2 P2 C27 -57.7(3) 3_665 . . . ?
P2 Ag2 P2 C33 -178.8(3) 3_665 . . . ?
P2 Ag2 P2 C26 64.0(3) 3_665 . . . ?
C33 P2 C27 C32 -106.3(6) . . . . ?
C26 P2 C27 C32 4.5(6) . . . . ?
Ag2 P2 C27 C32 128.2(5) . . . . ?
C33 P2 C27 C28 71.2(5) . . . . ?
C26 P2 C27 C28 -178.0(5) . . . . ?
Ag2 P2 C27 C28 -54.3(5) . . . . ?
C32 C27 C28 C29 0.0(10) . . . . ?
P2 C27 C28 C29 -177.6(5) . . . . ?
C27 C28 C29 C30 -0.9(10) . . . . ?
C28 C29 C30 C31 1.3(11) . . . . ?
C29 C30 C31 C32 -0.8(12) . . . . ?
C28 C27 C32 C31 0.4(10) . . . . ?
P2 C27 C32 C31 177.8(5) . . . . ?
C30 C31 C32 C27 0.0(11) . . . . ?
C27 P2 C33 C34 -123.1(6) . . . . ?
C26 P2 C33 C34 126.2(6) . . . . ?
Ag2 P2 C33 C34 6.6(6) . . . . ?
C27 P2 C33 C38 51.9(7) . . . . ?
C26 P2 C33 C38 -58.9(7) . . . . ?
Ag2 P2 C33 C38 -178.5(6) . . . . ?
C38 C33 C34 C35 4.9(12) . . . . ?
P2 C33 C34 C35 179.8(6) . . . . ?
C33 C34 C35 C36 -2.1(14) . . . . ?
C34 C35 C36 C37 -0.3(15) . . . . ?
C35 C36 C37 C38 -0.1(16) . . . . ?
C36 C37 C38 C33 2.9(16) . . . . ?
C34 C33 C38 C37 -5.3(13) . . . . ?
P2 C33 C38 C37 179.8(8) . . . . ?
O12 S1 C1T F1 -65.2(5) . . . . ?
O13 S1 C1T F1 56.1(5) . . . . ?
O11 S1 C1T F1 175.3(4) . . . . ?
O12 S1 C1T F2 173.4(5) . . . . ?
O13 S1 C1T F2 -65.3(5) . . . . ?
O11 S1 C1T F2 53.9(5) . . . . ?
O12 S1 C1T F3 54.5(5) . . . . ?
O13 S1 C1T F3 175.8(5) . . . . ?
O11 S1 C1T F3 -65.0(5) . . . . ?
O1D C1D N1D C3D -1.2(11) . . . . ?
O1D C1D N1D C2D -179.0(7) . . . . ?
