#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:22:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179813 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010976.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_7010976
loop_
_publ_author_name
'José A. Montes'
'Susana Rodríguez'
'Damián Fernández'
'M. Inés García-Seijo'
'Robert O. Gould'
'M. Esther García-Fernández'
_publ_section_title
;
 Comparative structural studies on silver(I) complexes with tripodal
 polyphosphines. Crystallographic characterisation of the first
 infinite chain structures in 2 ∶ 1 adducts of silver(I) halides
 with 1,1,1-tris(diphenylphosphinomethyl)ethane
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1110
_journal_page_last               1118
_journal_paper_doi               10.1039/b106021j
_journal_year                    2002
_chemical_formula_moiety         'C41 H39 Ag2 I2 P3'
_chemical_formula_sum            'C47 H57 Ag2 I2 O3 P3 S3'
_chemical_formula_weight         1328.56
_chemical_name_systematic
;
Ag2(tripod)I2.3DMSO
;
_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                 98.190(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.926(4)
_cell_length_b                   19.209(5)
_cell_length_c                   19.642(5)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.491
_cell_measurement_theta_min      2.365
_cell_volume                     5201(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1791
_diffrn_reflns_av_sigmaI/netI    0.3021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23626
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.256
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2818
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.298
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.3008
_reflns_number_gt                2222
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106021j.txt
_cod_data_source_block           jose_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010976
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
S1 S 0.2056(8) 0.6971(5) 0.4738(5) 0.119(3) Uiso 1 1 d . . .
O1 O 0.2490(17) 0.7223(12) 0.4165(13) 0.133(8) Uiso 1 1 d . . .
C100 C 0.179(3) 0.6114(17) 0.451(2) 0.145(15) Uiso 1 1 d . . .
H10A H 0.2383 0.5860 0.4504 0.217 Uiso 1 1 calc R . .
H10B H 0.1417 0.6101 0.4058 0.217 Uiso 1 1 calc R . .
H10C H 0.1424 0.5907 0.4834 0.217 Uiso 1 1 calc R . .
C101 C 0.086(2) 0.7307(16) 0.4705(17) 0.113(11) Uiso 1 1 d . . .
H10D H 0.0888 0.7793 0.4818 0.169 Uiso 1 1 calc R . .
H10E H 0.0527 0.7062 0.5029 0.169 Uiso 1 1 calc R . .
H10F H 0.0512 0.7247 0.4250 0.169 Uiso 1 1 calc R . .
S3 S 0.5733(11) 0.7950(8) 0.6938(8) 0.183(5) Uiso 1 1 d . . .
O3 O 0.4875(17) 0.7659(12) 0.7250(12) 0.126(8) Uiso 1 1 d . . .
C104 C 0.628(4) 0.848(3) 0.760(3) 0.23(2) Uiso 1 1 d . . .
H10G H 0.5860 0.8865 0.7660 0.341 Uiso 1 1 calc R . .
H10H H 0.6883 0.8659 0.7478 0.341 Uiso 1 1 calc R . .
H10I H 0.6410 0.8219 0.8015 0.341 Uiso 1 1 calc R . .
C105 C 0.653(3) 0.736(2) 0.689(3) 0.21(2) Uiso 1 1 d . . .
H10J H 0.6289 0.7037 0.6538 0.319 Uiso 1 1 calc R . .
H10K H 0.6653 0.7124 0.7326 0.319 Uiso 1 1 calc R . .
H10L H 0.7113 0.7573 0.6790 0.319 Uiso 1 1 calc R . .
S2 S 0.5885(17) 0.7256(12) 0.4530(12) 0.253(8) Uiso 1 1 d . . .
O2 O 0.470(5) 0.695(4) 0.395(4) 0.41(3) Uiso 1 1 d . . .
C102 C 0.620(12) 0.683(8) 0.498(8) 0.81(16) Uiso 1 1 d . . .
H10M H 0.6420 0.6421 0.4776 1.220 Uiso 1 1 calc R . .
H10N H 0.5701 0.6715 0.5251 1.220 Uiso 1 1 calc R . .
H10O H 0.6739 0.7039 0.5279 1.220 Uiso 1 1 calc R . .
C103 C 0.505(6) 0.788(5) 0.436(4) 0.43(6) Uiso 1 1 d . . .
H10P H 0.5056 0.8041 0.3894 0.652 Uiso 1 1 calc R . .
H10Q H 0.5200 0.8256 0.4671 0.652 Uiso 1 1 calc R . .
H10R H 0.4425 0.7692 0.4400 0.652 Uiso 1 1 calc R . .
I1 I 0.14499(13) 0.42189(9) 0.87867(9) 0.0680(6) Uani 1 1 d . . .
I2 I 0.08609(14) 0.40080(10) 0.66544(10) 0.0742(7) Uani 1 1 d . . .
Ag2 Ag 0.14650(17) 0.51162(11) 0.76088(12) 0.0817(8) Uani 1 1 d . . .
Ag1 Ag 0.00673(15) 0.87797(14) 0.72050(13) 0.0925(9) Uani 1 1 d . . .
P1 P 0.1773(4) 0.8628(3) 0.7142(3) 0.0477(17) Uani 1 1 d . . .
P3 P 0.3011(5) 0.5732(3) 0.7474(3) 0.0520(18) Uani 1 1 d . . .
P2 P 0.0397(5) 0.6226(4) 0.7502(4) 0.071(2) Uani 1 1 d . . .
C41 C 0.1124(18) 0.6989(11) 0.7669(12) 0.058(7) Uani 1 1 d . . .
H41A H 0.0705 0.7385 0.7540 0.069 Uiso 1 1 calc R . .
H41B H 0.1313 0.7014 0.8163 0.069 Uiso 1 1 calc R . .
C32 C 0.3170(19) 0.5056(16) 0.6262(14) 0.072(8) Uani 1 1 d . . .
H32 H 0.2827 0.4704 0.6447 0.086 Uiso 1 1 calc R . .
C35 C 0.4230(18) 0.6042(16) 0.5706(17) 0.069(8) Uani 1 1 d . . .
H35 H 0.4585 0.6378 0.5510 0.083 Uiso 1 1 calc R . .
C13 C -0.0334(18) 0.6366(19) 0.6643(16) 0.075(10) Uani 1 1 d . . .
C25 C 0.4087(18) 0.5534(12) 0.8055(15) 0.061(8) Uani 1 1 d . . .
C38 C 0.2932(17) 0.6670(10) 0.7651(12) 0.051(7) Uani 1 1 d . . .
H38A H 0.2969 0.6720 0.8146 0.061 Uiso 1 1 calc R . .
H38B H 0.3511 0.6884 0.7524 0.061 Uiso 1 1 calc R . .
C31 C 0.3386(16) 0.5666(14) 0.6621(13) 0.053(7) Uani 1 1 d . . .
C33 C 0.347(2) 0.4972(19) 0.5617(17) 0.088(11) Uani 1 1 d . . .
H33 H 0.3275 0.4580 0.5355 0.105 Uiso 1 1 calc R . .
C30 C 0.407(3) 0.5090(18) 0.8554(19) 0.113(13) Uani 1 1 d . . .
H30 H 0.3496 0.4858 0.8584 0.135 Uiso 1 1 calc R . .
C26 C 0.501(2) 0.5780(18) 0.795(2) 0.121(13) Uani 1 1 d . . .
H26 H 0.5074 0.6010 0.7545 0.146 Uiso 1 1 calc R . .
C18 C -0.036(2) 0.5852(18) 0.6173(19) 0.088(10) Uani 1 1 d . . .
H18 H -0.0013 0.5446 0.6287 0.105 Uiso 1 1 calc R . .
C34 C 0.402(3) 0.543(2) 0.5381(18) 0.107(13) Uani 1 1 d . . .
H34 H 0.4267 0.5333 0.4978 0.128 Uiso 1 1 calc R . .
C39 C 0.2424(15) 0.7855(9) 0.7508(11) 0.041(6) Uani 1 1 d . . .
H39A H 0.3079 0.7890 0.7397 0.050 Uiso 1 1 calc R . .
H39B H 0.2475 0.7899 0.8004 0.050 Uiso 1 1 calc R . .
C37 C 0.2078(15) 0.7103(11) 0.7329(12) 0.044(6) Uani 1 1 d . . .
C36 C 0.3913(19) 0.6166(16) 0.6341(15) 0.075(9) Uani 1 1 d . . .
H36 H 0.4059 0.6585 0.6570 0.090 Uiso 1 1 calc R . .
C40 C 0.1861(17) 0.7002(13) 0.6555(13) 0.067(8) Uani 1 1 d . . .
H40A H 0.1308 0.7277 0.6375 0.101 Uiso 1 1 calc R . .
H40B H 0.1726 0.6519 0.6455 0.101 Uiso 1 1 calc R . .
H40C H 0.2412 0.7144 0.6347 0.101 Uiso 1 1 calc R . .
C19 C -0.0452(17) 0.6348(18) 0.8148(15) 0.062(8) Uani 1 1 d . . .
C20 C -0.094(3) 0.6933(16) 0.8209(16) 0.101(12) Uani 1 1 d . . .
H20 H -0.0842 0.7317 0.7938 0.121 Uiso 1 1 calc R . .
C24 C -0.057(3) 0.5854(19) 0.861(2) 0.120(13) Uani 1 1 d . . .
H24 H -0.0224 0.5442 0.8592 0.144 Uiso 1 1 calc R . .
C23 C -0.112(4) 0.591(2) 0.905(3) 0.20(3) Uani 1 1 d . . .
H23 H -0.1196 0.5539 0.9337 0.234 Uiso 1 1 calc R . .
C14 C -0.079(2) 0.6967(17) 0.6463(19) 0.084(10) Uani 1 1 d . . .
H14 H -0.0730 0.7332 0.6778 0.101 Uiso 1 1 calc R . .
C17 C -0.090(3) 0.5912(18) 0.5530(16) 0.093(11) Uani 1 1 d . . .
H17 H -0.0955 0.5547 0.5215 0.112 Uiso 1 1 calc R . .
C16 C -0.135(2) 0.655(2) 0.5381(16) 0.094(12) Uani 1 1 d . . .
H16 H -0.1676 0.6622 0.4939 0.113 Uiso 1 1 calc R . .
C28 C 0.573(3) 0.522(2) 0.894(2) 0.107(12) Uani 1 1 d . . .
H28 H 0.6273 0.5068 0.9231 0.129 Uiso 1 1 calc R . .
C29 C 0.484(4) 0.4945(19) 0.902(2) 0.134(16) Uani 1 1 d . . .
H29 H 0.4770 0.4666 0.9401 0.161 Uiso 1 1 calc R . .
C21 C -0.160(3) 0.697(2) 0.869(2) 0.126(14) Uani 1 1 d . . .
H21 H -0.2033 0.7341 0.8696 0.151 Uiso 1 1 calc R . .
C15 C -0.134(3) 0.707(3) 0.583(2) 0.130(17) Uani 1 1 d . . .
H15 H -0.1685 0.7475 0.5719 0.155 Uiso 1 1 calc R . .
C27 C 0.583(3) 0.569(2) 0.845(2) 0.134(16) Uani 1 1 d . . .
H27 H 0.6405 0.5933 0.8446 0.161 Uiso 1 1 calc R . .
C22 C -0.157(3) 0.646(2) 0.9110(19) 0.105(12) Uani 1 1 d . . .
H22 H -0.1910 0.6499 0.9485 0.126 Uiso 1 1 calc R . .
C7 C 0.2445(16) 0.9324(12) 0.7644(12) 0.049(6) Uani 1 1 d . . .
C2 C 0.295(2) 0.8536(13) 0.6090(14) 0.074(9) Uani 1 1 d . . .
H2 H 0.3415 0.8343 0.6421 0.089 Uiso 1 1 calc R . .
C3 C 0.313(3) 0.8609(17) 0.543(2) 0.092(11) Uani 1 1 d . . .
H3 H 0.3711 0.8443 0.5311 0.111 Uiso 1 1 calc R . .
C1 C 0.206(2) 0.8749(14) 0.6270(17) 0.072(9) Uani 1 1 d . . .
C4 C 0.248(3) 0.8918(18) 0.493(2) 0.103(13) Uani 1 1 d . . .
H4 H 0.2629 0.8988 0.4487 0.124 Uiso 1 1 calc R . .
C8 C 0.202(2) 0.9878(15) 0.7862(18) 0.096(12) Uani 1 1 d . . .
H8 H 0.1348 0.9932 0.7748 0.115 Uiso 1 1 calc R . .
C10 C 0.349(2) 1.0360(15) 0.8429(17) 0.085(10) Uani 1 1 d . . .
H10 H 0.3811 1.0716 0.8687 0.102 Uiso 1 1 calc R . .
C11 C 0.394(2) 0.9824(16) 0.8223(19) 0.109(13) Uani 1 1 d . . .
H11 H 0.4612 0.9801 0.8338 0.131 Uiso 1 1 calc R . .
C12 C 0.347(2) 0.9289(14) 0.7840(17) 0.094(11) Uani 1 1 d . . .
H12 H 0.3818 0.8909 0.7711 0.113 Uiso 1 1 calc R . .
C5 C 0.163(3) 0.9116(17) 0.5100(17) 0.098(11) Uani 1 1 d . . .
H5 H 0.1166 0.9307 0.4767 0.118 Uiso 1 1 calc R . .
C6 C 0.143(2) 0.9039(15) 0.5788(14) 0.080(10) Uani 1 1 d . . .
H6 H 0.0838 0.9195 0.5899 0.096 Uiso 1 1 calc R . .
C9 C 0.254(3) 1.0370(16) 0.825(2) 0.151(19) Uani 1 1 d . . .
H9 H 0.2204 1.0743 0.8406 0.181 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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'
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
O1 S1 C100 102.4(17) . . ?
O1 S1 C101 110.2(16) . . ?
C100 S1 C101 99.8(17) . . ?
S1 C100 H10A 109.5 . . ?
S1 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
S1 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
S1 C101 H10D 109.5 . . ?
S1 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
S1 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O3 S3 C105 111(2) . . ?
O3 S3 C104 102(2) . . ?
C105 S3 C104 103(3) . . ?
S3 C104 H10G 109.5 . . ?
S3 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
S3 C104 H10I 109.4 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
S3 C105 H10J 109.5 . . ?
S3 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
S3 C105 H10L 109.4 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 S2 C103 142(8) . . ?
C102 S2 O2 114(8) . . ?
C103 S2 O2 66(3) . . ?
S2 C102 H10M 108.3 . . ?
S2 C102 H10N 109.7 . . ?
H10M C102 H10N 109.5 . . ?
S2 C102 H10O 110.4 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
S2 C103 H10P 109.7 . . ?
S2 C103 H10Q 108.7 . . ?
H10P C103 H10Q 109.5 . . ?
S2 C103 H10R 110.0 . . ?
H10P C103 H10R 109.5 . . ?
H10Q C103 H10R 109.5 . . ?
Ag1 I1 Ag2 73.30(8) 2_546 . ?
Ag1 I2 Ag2 73.63(8) 2_546 . ?
P3 Ag2 P2 95.5(2) . . ?
P3 Ag2 I2 117.14(18) . . ?
P2 Ag2 I2 116.4(2) . . ?
P3 Ag2 I1 118.12(18) . . ?
P2 Ag2 I1 119.1(2) . . ?
I2 Ag2 I1 92.60(8) . . ?
P3 Ag2 Ag1 158.90(18) . 2_546 ?
P2 Ag2 Ag1 105.58(18) . 2_546 ?
I2 Ag2 Ag1 51.76(7) . 2_546 ?
I1 Ag2 Ag1 52.06(6) . 2_546 ?
P1 Ag1 I2 129.42(19) . 2_556 ?
P1 Ag1 I1 130.78(19) . 2_556 ?
I2 Ag1 I1 97.02(9) 2_556 2_556 ?
C1 P1 C39 107.8(13) . . ?
C1 P1 C7 104.3(11) . . ?
C39 P1 C7 101.1(11) . . ?
C1 P1 Ag1 112.6(11) . . ?
C39 P1 Ag1 120.9(7) . . ?
C7 P1 Ag1 108.3(8) . . ?
C25 P3 C31 104.3(12) . . ?
C25 P3 C38 98.9(11) . . ?
C31 P3 C38 105.9(12) . . ?
C25 P3 Ag2 119.1(9) . . ?
C31 P3 Ag2 115.2(9) . . ?
C38 P3 Ag2 111.5(8) . . ?
C41 P2 C13 105.7(14) . . ?
C41 P2 C19 99.7(13) . . ?
C13 P2 C19 106.3(12) . . ?
C41 P2 Ag2 110.9(9) . . ?
C13 P2 Ag2 115.2(11) . . ?
C19 P2 Ag2 117.4(11) . . ?
C37 C41 P2 121.6(16) . . ?
C37 C41 H41A 106.9 . . ?
P2 C41 H41A 106.9 . . ?
C37 C41 H41B 106.9 . . ?
P2 C41 H41B 106.9 . . ?
H41A C41 H41B 106.7 . . ?
C31 C32 C33 119(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C35 C36 119(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C14 C13 C18 119(3) . . ?
C14 C13 P2 123(3) . . ?
C18 C13 P2 118(2) . . ?
C30 C25 C26 116(3) . . ?
C30 C25 P3 121(2) . . ?
C26 C25 P3 122(2) . . ?
C37 C38 P3 121.5(17) . . ?
C37 C38 H38A 106.9 . . ?
P3 C38 H38A 106.9 . . ?
C37 C38 H38B 106.9 . . ?
P3 C38 H38B 106.9 . . ?
H38A C38 H38B 106.7 . . ?
C36 C31 C32 119(2) . . ?
C36 C31 P3 124(2) . . ?
C32 C31 P3 117(2) . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C25 C30 C29 124(4) . . ?
C25 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
C25 C26 C27 122(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C13 C18 C17 122(3) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.2 . . ?
C33 C34 C35 122(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C37 C39 P1 123.1(15) . . ?
C37 C39 H39A 106.6 . . ?
P1 C39 H39A 106.5 . . ?
C37 C39 H39B 106.5 . . ?
P1 C39 H39B 106.5 . . ?
H39A C39 H39B 106.5 . . ?
C40 C37 C38 112.4(19) . . ?
C40 C37 C39 111.0(19) . . ?
C38 C37 C39 102.5(17) . . ?
C40 C37 C41 110.2(19) . . ?
C38 C37 C41 113.8(19) . . ?
C39 C37 C41 106.6(17) . . ?
C31 C36 C35 119(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C19 C24 115(3) . . ?
C20 C19 P2 123(3) . . ?
C24 C19 P2 121(3) . . ?
C19 C20 C21 120(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C23 C24 C19 124(4) . . ?
C23 C24 H24 118.1 . . ?
C19 C24 H24 118.1 . . ?
C22 C23 C24 121(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.4 . . ?
C13 C14 C15 122(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.8 . . ?
C18 C17 C16 116(3) . . ?
C18 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
C15 C16 C17 124(3) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C27 C28 C29 122(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C22 C21 C20 115(3) . . ?
C22 C21 H21 122.4 . . ?
C20 C21 H21 122.4 . . ?
C16 C15 C14 117(4) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C28 C27 C26 115(3) . . ?
C28 C27 H27 122.5 . . ?
C26 C27 H27 122.5 . . ?
C23 C22 C21 124(4) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.1 . . ?
C8 C7 C12 116(2) . . ?
C8 C7 P1 123(2) . . ?
C12 C7 P1 122(2) . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 122(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C6 C1 C2 118(3) . . ?
C6 C1 P1 120(2) . . ?
C2 C1 P1 122(3) . . ?
C5 C4 C3 117(3) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.2 . . ?
C7 C8 C9 121(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C10 C11 116(3) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
C10 C11 C12 123(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 119(3) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C4 C5 C6 121(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 121(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C10 C9 C8 125(3) . . ?
C10 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
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
S1 O1 1.43(2) . ?
S1 C100 1.73(3) . ?
S1 C101 1.78(3) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
S3 O3 1.52(2) . ?
S3 C105 1.59(4) . ?
S3 C104 1.74(5) . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
S2 C102 1.24(15) . ?
S2 C103 1.66(8) . ?
S2 O2 1.95(7) . ?
C102 H10M 0.9600 . ?
C102 H10N 0.9600 . ?
C102 H10O 0.9600 . ?
C103 H10P 0.9600 . ?
C103 H10Q 0.9600 . ?
C103 H10R 0.9600 . ?
I1 Ag1 2.792(3) 2_546 ?
I1 Ag2 2.888(3) . ?
I2 Ag1 2.776(3) 2_546 ?
I2 Ag2 2.882(3) . ?
Ag2 P3 2.504(7) . ?
Ag2 P2 2.591(8) . ?
Ag2 Ag1 3.391(3) 2_546 ?
Ag1 P1 2.413(6) . ?
Ag1 I2 2.776(3) 2_556 ?
Ag1 I1 2.792(3) 2_556 ?
P1 C1 1.83(3) . ?
P1 C39 1.832(19) . ?
P1 C7 1.84(2) . ?
P3 C25 1.79(3) . ?
P3 C31 1.83(2) . ?
P3 C38 1.84(2) . ?
P2 C41 1.79(2) . ?
P2 C13 1.86(3) . ?
P2 C19 1.87(3) . ?
C41 C37 1.58(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C32 C31 1.38(3) . ?
C32 C33 1.40(4) . ?
C32 H32 0.9300 . ?
C35 C34 1.36(4) . ?
C35 C36 1.40(4) . ?
C35 H35 0.9300 . ?
C13 C14 1.34(4) . ?
C13 C18 1.35(4) . ?
C25 C30 1.30(4) . ?
C25 C26 1.41(4) . ?
C38 C37 1.51(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C31 C36 1.37(3) . ?
C33 C34 1.29(4) . ?
C33 H33 0.9300 . ?
C30 C29 1.33(4) . ?
C30 H30 0.9300 . ?
C26 C27 1.41(4) . ?
C26 H26 0.9300 . ?
C18 C17 1.38(4) . ?
C18 H18 0.9300 . ?
C34 H34 0.9300 . ?
C39 C37 1.55(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C37 C40 1.52(3) . ?
C36 H36 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C19 C20 1.33(4) . ?
C19 C24 1.33(4) . ?
C20 C21 1.41(4) . ?
C20 H20 0.9300 . ?
C24 C23 1.24(4) . ?
C24 H24 0.9300 . ?
C23 C22 1.24(5) . ?
C23 H23 0.9300 . ?
C14 C15 1.38(4) . ?
C14 H14 0.9300 . ?
C17 C16 1.39(4) . ?
C17 H17 0.9300 . ?
C16 C15 1.32(5) . ?
C16 H16 0.9300 . ?
C28 C27 1.34(4) . ?
C28 C29 1.37(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C21 C22 1.29(4) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C22 H22 0.9300 . ?
C7 C8 1.32(3) . ?
C7 C12 1.43(3) . ?
C2 C3 1.37(4) . ?
C2 C1 1.39(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(4) . ?
C3 H3 0.9300 . ?
C1 C6 1.32(3) . ?
C4 C5 1.33(4) . ?
C4 H4 0.9300 . ?
C8 C9 1.36(4) . ?
C8 H8 0.9300 . ?
C10 C9 1.31(4) . ?
C10 C11 1.30(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C5 C6 1.43(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
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
Ag1 I2 Ag2 P3 158.6(2) 2_546 . . . ?
Ag1 I2 Ag2 P2 -89.5(2) 2_546 . . . ?
Ag1 I2 Ag2 I1 34.97(8) 2_546 . . . ?
Ag1 I1 Ag2 P3 -157.6(2) 2_546 . . . ?
Ag1 I1 Ag2 P2 87.5(2) 2_546 . . . ?
Ag1 I1 Ag2 I2 -34.80(8) 2_546 . . . ?
I2 Ag1 P1 C1 -163.0(9) 2_556 . . . ?
I1 Ag1 P1 C1 -6.4(10) 2_556 . . . ?
I2 Ag1 P1 C39 67.5(9) 2_556 . . . ?
I1 Ag1 P1 C39 -135.8(8) 2_556 . . . ?
I2 Ag1 P1 C7 -48.3(9) 2_556 . . . ?
I1 Ag1 P1 C7 108.3(8) 2_556 . . . ?
P2 Ag2 P3 C25 133.5(10) . . . . ?
I2 Ag2 P3 C25 -103.1(10) . . . . ?
I1 Ag2 P3 C25 6.3(10) . . . . ?
Ag1 Ag2 P3 C25 -50.3(12) 2_546 . . . ?
P2 Ag2 P3 C31 -101.4(9) . . . . ?
I2 Ag2 P3 C31 22.0(9) . . . . ?
I1 Ag2 P3 C31 131.4(9) . . . . ?
Ag1 Ag2 P3 C31 74.9(10) 2_546 . . . ?
P2 Ag2 P3 C38 19.3(8) . . . . ?
I2 Ag2 P3 C38 142.7(8) . . . . ?
I1 Ag2 P3 C38 -107.9(8) . . . . ?
Ag1 Ag2 P3 C38 -164.4(8) 2_546 . . . ?
P3 Ag2 P2 C41 -19.5(9) . . . . ?
I2 Ag2 P2 C41 -143.5(8) . . . . ?
I1 Ag2 P2 C41 107.0(9) . . . . ?
Ag1 Ag2 P2 C41 161.9(8) 2_546 . . . ?
P3 Ag2 P2 C13 100.4(11) . . . . ?
I2 Ag2 P2 C13 -23.6(11) . . . . ?
I1 Ag2 P2 C13 -133.1(11) . . . . ?
Ag1 Ag2 P2 C13 -78.2(11) 2_546 . . . ?
P3 Ag2 P2 C19 -133.2(10) . . . . ?
I2 Ag2 P2 C19 102.8(10) . . . . ?
I1 Ag2 P2 C19 -6.7(11) . . . . ?
Ag1 Ag2 P2 C19 48.2(10) 2_546 . . . ?
C13 P2 C41 C37 -79(2) . . . . ?
C19 P2 C41 C37 171(2) . . . . ?
Ag2 P2 C41 C37 47(2) . . . . ?
C41 P2 C13 C14 -45(3) . . . . ?
C19 P2 C13 C14 60(3) . . . . ?
Ag2 P2 C13 C14 -168(2) . . . . ?
C41 P2 C13 C18 131(3) . . . . ?
C19 P2 C13 C18 -123(2) . . . . ?
Ag2 P2 C13 C18 9(3) . . . . ?
C31 P3 C25 C30 -132(3) . . . . ?
C38 P3 C25 C30 119(3) . . . . ?
Ag2 P3 C25 C30 -2(3) . . . . ?
C31 P3 C25 C26 40(3) . . . . ?
C38 P3 C25 C26 -69(3) . . . . ?
Ag2 P3 C25 C26 171(2) . . . . ?
C25 P3 C38 C37 -174.9(19) . . . . ?
C31 P3 C38 C37 77(2) . . . . ?
Ag2 P3 C38 C37 -48.7(19) . . . . ?
C33 C32 C31 C36 -2(4) . . . . ?
C33 C32 C31 P3 -177.8(19) . . . . ?
C25 P3 C31 C36 -77(2) . . . . ?
C38 P3 C31 C36 27(2) . . . . ?
Ag2 P3 C31 C36 150.5(19) . . . . ?
C25 P3 C31 C32 99(2) . . . . ?
C38 P3 C31 C32 -157.2(19) . . . . ?
Ag2 P3 C31 C32 -34(2) . . . . ?
C31 C32 C33 C34 6(4) . . . . ?
C26 C25 C30 C29 11(6) . . . . ?
P3 C25 C30 C29 -177(3) . . . . ?
C30 C25 C26 C27 -15(5) . . . . ?
P3 C25 C26 C27 173(3) . . . . ?
C14 C13 C18 C17 -4(5) . . . . ?
P2 C13 C18 C17 179(2) . . . . ?
C32 C33 C34 C35 -8(5) . . . . ?
C36 C35 C34 C33 5(5) . . . . ?
C1 P1 C39 C37 -79(2) . . . . ?
C7 P1 C39 C37 172.4(18) . . . . ?
Ag1 P1 C39 C37 53(2) . . . . ?
P3 C38 C37 C40 -50(2) . . . . ?
P3 C38 C37 C39 -169.4(15) . . . . ?
P3 C38 C37 C41 76(2) . . . . ?
P1 C39 C37 C40 50(2) . . . . ?
P1 C39 C37 C38 170.3(16) . . . . ?
P1 C39 C37 C41 -70(2) . . . . ?
P2 C41 C37 C40 52(3) . . . . ?
P2 C41 C37 C38 -76(2) . . . . ?
P2 C41 C37 C39 172.1(16) . . . . ?
C32 C31 C36 C35 -1(4) . . . . ?
P3 C31 C36 C35 174.9(19) . . . . ?
C34 C35 C36 C31 0(4) . . . . ?
C41 P2 C19 C20 51(3) . . . . ?
C13 P2 C19 C20 -59(3) . . . . ?
Ag2 P2 C19 C20 170(2) . . . . ?
C41 P2 C19 C24 -126(3) . . . . ?
C13 P2 C19 C24 124(3) . . . . ?
Ag2 P2 C19 C24 -6(3) . . . . ?
C24 C19 C20 C21 -6(5) . . . . ?
P2 C19 C20 C21 177(3) . . . . ?
C20 C19 C24 C23 2(6) . . . . ?
P2 C19 C24 C23 179(4) . . . . ?
C19 C24 C23 C22 -3(9) . . . . ?
C18 C13 C14 C15 4(5) . . . . ?
P2 C13 C14 C15 -179(3) . . . . ?
C13 C18 C17 C16 4(5) . . . . ?
C18 C17 C16 C15 -5(5) . . . . ?
C25 C30 C29 C28 -8(7) . . . . ?
C27 C28 C29 C30 8(6) . . . . ?
C19 C20 C21 C22 11(6) . . . . ?
C17 C16 C15 C14 5(6) . . . . ?
C13 C14 C15 C16 -4(5) . . . . ?
C29 C28 C27 C26 -12(6) . . . . ?
C25 C26 C27 C28 15(6) . . . . ?
C24 C23 C22 C21 8(9) . . . . ?
C20 C21 C22 C23 -11(7) . . . . ?
C1 P1 C7 C8 107(3) . . . . ?
C39 P1 C7 C8 -141(3) . . . . ?
Ag1 P1 C7 C8 -13(3) . . . . ?
C1 P1 C7 C12 -75(3) . . . . ?
C39 P1 C7 C12 37(2) . . . . ?
Ag1 P1 C7 C12 165(2) . . . . ?
C1 C2 C3 C4 3(4) . . . . ?
C3 C2 C1 C6 -2(4) . . . . ?
C3 C2 C1 P1 178(2) . . . . ?
C39 P1 C1 C6 150(2) . . . . ?
C7 P1 C1 C6 -103(2) . . . . ?
Ag1 P1 C1 C6 14(3) . . . . ?
C39 P1 C1 C2 -29(2) . . . . ?
C7 P1 C1 C2 77(2) . . . . ?
Ag1 P1 C1 C2 -165.4(18) . . . . ?
C2 C3 C4 C5 -4(5) . . . . ?
C12 C7 C8 C9 0(5) . . . . ?
P1 C7 C8 C9 178(3) . . . . ?
C9 C10 C11 C12 0(6) . . . . ?
C10 C11 C12 C7 2(5) . . . . ?
C8 C7 C12 C11 -1(4) . . . . ?
P1 C7 C12 C11 -180(2) . . . . ?
C3 C4 C5 C6 3(5) . . . . ?
C2 C1 C6 C5 1(4) . . . . ?
P1 C1 C6 C5 -178(2) . . . . ?
C4 C5 C6 C1 -2(5) . . . . ?
C11 C10 C9 C8 -2(7) . . . . ?
C7 C8 C9 C10 2(7) . . . . ?
