#------------------------------------------------------------------------------
#$Date: 2018-08-14 18:49:23 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/32/7113235.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_7113235
loop_
_publ_author_name
'Teo, Peili'
'Koh, Lip Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 General formation of trigonal-prismatic [Ag₆X₅(dppf)₃]⁺
 (X = Cl, Br, I) through an unusual ligand migration from NiX2(dppf)
 to AgOTf
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   41
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4221
_journal_page_last               4223
_journal_paper_doi               10.1039/b707218j
_journal_year                    2007
_chemical_formula_sum            'C80 H72 Ag2 F6 O6 P6 S2'
_chemical_formula_weight         1709.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.741(3)
_cell_angle_beta                 90.455(3)
_cell_angle_gamma                91.385(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5327(13)
_cell_length_b                   15.8115(14)
_cell_length_c                   18.3558(17)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      18.61
_cell_measurement_theta_min      2.88
_cell_volume                     3906.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0926
_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)+(0.0591P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                7219
_reflns_number_total             13734
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102215
_cod_data_source_file            b707218j.txt
_cod_data_source_block           6182
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 0.67357(6) 0.57496(5) 0.85234(4) 0.0349(2) Uani 1 1 d .
Ag2 Ag 0.81702(6) 0.87548(5) 0.64887(4) 0.0334(2) Uani 1 1 d .
P1 P 0.7940(2) 0.54283(16) 0.75035(15) 0.0340(7) Uani 1 1 d .
P2 P 0.56451(19) 0.69402(16) 0.83173(15) 0.0323(7) Uani 1 1 d .
P3 P 0.6014(2) 0.45161(16) 0.90931(15) 0.0343(7) Uani 1 1 d .
P4 P 0.9446(2) 0.77622(16) 0.68142(14) 0.0312(6) Uani 1 1 d .
P5 P 0.6852(2) 0.92240(16) 0.73400(14) 0.0314(6) Uani 1 1 d .
P6 P 0.8759(2) 0.99840(18) 0.58223(17) 0.0423(8) Uani 1 1 d .
C1 C 0.8380(7) 0.6247(5) 0.6930(5) 0.034(3) Uani 1 1 d .
H1A H 0.8738 0.5977 0.6511 0.041 Uiso 1 1 calc R
H1B H 0.7811 0.6533 0.6741 0.041 Uiso 1 1 calc R
C2 C 0.9052(7) 0.6897(6) 0.7357(5) 0.038(3) Uani 1 1 d .
H2A H 0.9638 0.6614 0.7521 0.045 Uiso 1 1 calc R
H2B H 0.8706 0.7140 0.7793 0.045 Uiso 1 1 calc R
C3 C 0.6334(7) 0.7651(5) 0.7763(5) 0.028(2) Uani 1 1 d .
H3A H 0.6963 0.7802 0.8016 0.034 Uiso 1 1 calc R
H3B H 0.6491 0.7321 0.7299 0.034 Uiso 1 1 calc R
C4 C 0.5878(7) 0.8474(5) 0.7577(6) 0.033(2) Uani 1 1 d .
H4A H 0.5508 0.8726 0.7998 0.040 Uiso 1 1 calc R
H4B H 0.5416 0.8354 0.7164 0.040 Uiso 1 1 calc R
C5 C 0.9794(9) 0.9651(7) 0.5229(7) 0.063(4) Uani 1 1 d .
H5A H 1.0330 0.9468 0.5534 0.076 Uiso 1 1 calc R
H5B H 0.9576 0.9159 0.4894 0.076 Uiso 1 1 calc R
C1A C 0.9090(7) 0.4926(6) 0.7723(6) 0.034(2) Uani 1 1 d .
C2A C 0.9286(9) 0.4835(6) 0.8459(7) 0.050(3) Uani 1 1 d .
H2A1 H 0.8815 0.5004 0.8815 0.060 Uiso 1 1 calc R
C3A C 1.0176(10) 0.4496(8) 0.8672(8) 0.069(4) Uani 1 1 d .
H3A1 H 1.0308 0.4432 0.9166 0.083 Uiso 1 1 calc R
C4A C 1.0855(10) 0.4258(8) 0.8141(9) 0.072(4) Uani 1 1 d .
H4A1 H 1.1460 0.4037 0.8277 0.086 Uiso 1 1 calc R
C5A C 1.0663(9) 0.4339(7) 0.7415(9) 0.066(4) Uani 1 1 d .
H5A1 H 1.1130 0.4163 0.7058 0.079 Uiso 1 1 calc R
C6A C 0.9780(8) 0.4682(6) 0.7208(7) 0.051(3) Uani 1 1 d .
H6A H 0.9657 0.4747 0.6712 0.061 Uiso 1 1 calc R
C1B C 0.7338(7) 0.4649(6) 0.6841(6) 0.035(3) Uani 1 1 d .
C2B C 0.7441(8) 0.3790(6) 0.6891(7) 0.056(3) Uani 1 1 d .
H2B1 H 0.7863 0.3596 0.7245 0.067 Uiso 1 1 calc R
C3B C 0.6898(9) 0.3210(7) 0.6399(8) 0.063(4) Uani 1 1 d .
H3B1 H 0.6969 0.2623 0.6419 0.076 Uiso 1 1 calc R
C4B C 0.6262(9) 0.3493(9) 0.5887(7) 0.066(4) Uani 1 1 d .
H4B1 H 0.5898 0.3099 0.5567 0.079 Uiso 1 1 calc R
C5B C 0.6164(9) 0.4346(9) 0.5847(7) 0.063(4) Uani 1 1 d .
H5B1 H 0.5733 0.4542 0.5500 0.075 Uiso 1 1 calc R
C6B C 0.6707(8) 0.4919(7) 0.6324(6) 0.050(3) Uani 1 1 d .
H6B H 0.6642 0.5505 0.6293 0.060 Uiso 1 1 calc R
C1C C 0.5171(7) 0.7659(6) 0.9057(6) 0.034(3) Uani 1 1 d .
C2C C 0.4307(8) 0.8090(7) 0.8995(7) 0.054(3) Uani 1 1 d .
H2C H 0.3893 0.7973 0.8582 0.065 Uiso 1 1 calc R
C3C C 0.4057(11) 0.8706(8) 0.9558(7) 0.076(4) Uani 1 1 d .
H3C H 0.3495 0.9033 0.9504 0.091 Uiso 1 1 calc R
C4C C 0.4623(10) 0.8846(8) 1.0197(7) 0.074(4) Uani 1 1 d .
H4C H 0.4425 0.9238 1.0584 0.089 Uiso 1 1 calc R
C5C C 0.5497(10) 0.8391(8) 1.0254(6) 0.059(4) Uani 1 1 d .
H5C H 0.5905 0.8484 1.0673 0.071 Uiso 1 1 calc R
C6C C 0.5740(8) 0.7803(6) 0.9681(6) 0.045(3) Uani 1 1 d .
H6C H 0.6318 0.7491 0.9719 0.054 Uiso 1 1 calc R
C1D C 0.4553(7) 0.6552(6) 0.7788(6) 0.037(3) Uani 1 1 d .
C2D C 0.3756(8) 0.6249(7) 0.8175(7) 0.058(4) Uani 1 1 d .
H2D H 0.3754 0.6310 0.8690 0.069 Uiso 1 1 calc R
C3D C 0.2956(9) 0.5850(9) 0.7772(8) 0.074(4) Uani 1 1 d .
H3D H 0.2402 0.5660 0.8021 0.089 Uiso 1 1 calc R
C4D C 0.2970(10) 0.5733(8) 0.7017(9) 0.075(5) Uani 1 1 d .
H4D H 0.2447 0.5440 0.6754 0.090 Uiso 1 1 calc R
C5D C 0.3759(11) 0.6051(9) 0.6653(8) 0.075(4) Uani 1 1 d .
H5D H 0.3770 0.5981 0.6139 0.091 Uiso 1 1 calc R
C6D C 0.4535(8) 0.6472(7) 0.7037(6) 0.050(3) Uani 1 1 d .
H6D H 0.5057 0.6706 0.6782 0.060 Uiso 1 1 calc R
C1E C 0.5046(7) 0.4010(6) 0.8510(6) 0.036(3) Uani 1 1 d .
C2E C 0.4281(9) 0.3514(7) 0.8774(6) 0.054(3) Uani 1 1 d .
H2E H 0.4289 0.3414 0.9270 0.065 Uiso 1 1 calc R
C3E C 0.3525(9) 0.3171(8) 0.8334(7) 0.061(4) Uani 1 1 d .
H3E H 0.2999 0.2875 0.8534 0.073 Uiso 1 1 calc R
C4E C 0.3535(8) 0.3260(7) 0.7584(7) 0.057(3) Uani 1 1 d .
H4E H 0.3047 0.2997 0.7266 0.068 Uiso 1 1 calc R
C5E C 0.4283(9) 0.3746(8) 0.7333(6) 0.054(3) Uani 1 1 d .
H5E H 0.4281 0.3840 0.6835 0.065 Uiso 1 1 calc R
C6E C 0.5038(7) 0.4104(7) 0.7777(5) 0.044(3) Uani 1 1 d .
H6E H 0.5552 0.4414 0.7575 0.052 Uiso 1 1 calc R
C1F C 0.6869(7) 0.3712(6) 0.9280(6) 0.035(3) Uani 1 1 d .
C2F C 0.6806(8) 0.2876(7) 0.8973(8) 0.064(4) Uani 1 1 d .
H2F H 0.6277 0.2701 0.8654 0.076 Uiso 1 1 calc R
C3F C 0.7508(10) 0.2293(8) 0.9125(10) 0.087(5) Uani 1 1 d .
H3F H 0.7468 0.1734 0.8896 0.104 Uiso 1 1 calc R
C4F C 0.8266(10) 0.2534(10) 0.9614(9) 0.081(5) Uani 1 1 d .
H4F H 0.8729 0.2136 0.9737 0.097 Uiso 1 1 calc R
C5F C 0.8335(9) 0.3351(10) 0.9917(8) 0.077(5) Uani 1 1 d .
H5F H 0.8867 0.3526 1.0233 0.092 Uiso 1 1 calc R
C6F C 0.7630(9) 0.3930(8) 0.9764(7) 0.060(4) Uani 1 1 d .
H6F H 0.7674 0.4487 0.9998 0.072 Uiso 1 1 calc R
C1G C 1.0097(7) 0.7204(7) 0.6046(5) 0.034(3) Uani 1 1 d .
C2G C 1.0855(9) 0.6671(9) 0.6132(7) 0.070(4) Uani 1 1 d .
H2G H 1.1088 0.6601 0.6606 0.085 Uiso 1 1 calc R
C3G C 1.1292(10) 0.6230(9) 0.5531(8) 0.077(4) Uani 1 1 d .
H3G H 1.1820 0.5870 0.5601 0.092 Uiso 1 1 calc R
C4G C 1.0964(9) 0.6314(9) 0.4848(7) 0.070(4) Uani 1 1 d .
H4G H 1.1261 0.6016 0.4441 0.084 Uiso 1 1 calc R
C5G C 1.0195(9) 0.6837(7) 0.4752(6) 0.054(3) Uani 1 1 d .
H5G H 0.9954 0.6893 0.4278 0.065 Uiso 1 1 calc R
C6G C 0.9780(7) 0.7273(6) 0.5335(5) 0.039(3) Uani 1 1 d .
H6G H 0.9258 0.7636 0.5257 0.046 Uiso 1 1 calc R
C1H C 1.0433(8) 0.8291(6) 0.7371(6) 0.042(3) Uani 1 1 d .
C2H C 1.1124(11) 0.8810(10) 0.7086(8) 0.093(6) Uani 1 1 d .
H2H H 1.1098 0.8858 0.6580 0.112 Uiso 1 1 calc R
C3H C 1.1840(12) 0.9257(12) 0.7485(10) 0.121(7) Uani 1 1 d .
H3H H 1.2296 0.9598 0.7254 0.145 Uiso 1 1 calc R
C4H C 1.1899(12) 0.9212(10) 0.8217(8) 0.092(5) Uani 1 1 d .
H4H H 1.2381 0.9529 0.8507 0.111 Uiso 1 1 calc R
C5H C 1.1245(13) 0.8700(11) 0.8515(8) 0.104(6) Uani 1 1 d .
H5H H 1.1289 0.8642 0.9019 0.125 Uiso 1 1 calc R
C6H C 1.0507(12) 0.8254(9) 0.8103(7) 0.085(5) Uani 1 1 d .
H6H H 1.0049 0.7918 0.8335 0.102 Uiso 1 1 calc R
C1I C 0.7453(7) 0.9558(6) 0.8200(6) 0.036(3) Uani 1 1 d .
C2I C 0.7036(9) 0.9500(6) 0.8886(6) 0.046(3) Uani 1 1 d .
H2I H 0.6378 0.9300 0.8909 0.055 Uiso 1 1 calc R
C3I C 0.7547(11) 0.9721(8) 0.9528(7) 0.062(4) Uani 1 1 d .
H3I H 0.7257 0.9652 0.9983 0.074 Uiso 1 1 calc R
C4I C 0.8517(11) 1.0053(7) 0.9489(7) 0.065(4) Uani 1 1 d .
H4I H 0.8881 1.0205 0.9922 0.079 Uiso 1 1 calc R
C5I C 0.8936(9) 1.0157(7) 0.8825(7) 0.058(3) Uani 1 1 d .
H5I H 0.9577 1.0393 0.8796 0.070 Uiso 1 1 calc R
C6I C 0.8387(8) 0.9903(6) 0.8196(6) 0.044(3) Uani 1 1 d .
H6I H 0.8675 0.9972 0.7741 0.053 Uiso 1 1 calc R
C1J C 0.6161(7) 1.0132(6) 0.7110(5) 0.032(2) Uani 1 1 d .
C2J C 0.5968(7) 1.0205(7) 0.6377(6) 0.045(3) Uani 1 1 d .
H2J H 0.6188 0.9781 0.6023 0.054 Uiso 1 1 calc R
C3J C 0.5467(8) 1.0878(8) 0.6151(7) 0.055(3) Uani 1 1 d .
H3J H 0.5366 1.0920 0.5648 0.067 Uiso 1 1 calc R
C4J C 0.5114(9) 1.1488(7) 0.6656(7) 0.055(3) Uani 1 1 d .
H4J H 0.4748 1.1938 0.6505 0.066 Uiso 1 1 calc R
C5J C 0.5300(10) 1.1435(7) 0.7390(8) 0.076(4) Uani 1 1 d .
H5J H 0.5061 1.1848 0.7745 0.091 Uiso 1 1 calc R
C6J C 0.5846(9) 1.0763(7) 0.7596(6) 0.056(3) Uani 1 1 d .
H6J H 0.6003 1.0747 0.8094 0.067 Uiso 1 1 calc R
C1K C 0.7968(8) 1.0480(6) 0.5192(5) 0.040(3) Uani 1 1 d .
C2K C 0.7383(9) 0.9936(9) 0.4734(6) 0.063(4) Uani 1 1 d .
H2K H 0.7409 0.9345 0.4754 0.076 Uiso 1 1 calc R
C3K C 0.6737(11) 1.0276(10) 0.4226(8) 0.094(6) Uani 1 1 d .
H3K H 0.6318 0.9911 0.3920 0.112 Uiso 1 1 calc R
C4K C 0.6729(11) 1.1129(13) 0.4187(9) 0.104(7) Uani 1 1 d .
H4K H 0.6321 1.1348 0.3837 0.125 Uiso 1 1 calc R
C5K C 0.7315(11) 1.1686(10) 0.4656(8) 0.080(5) Uani 1 1 d .
H5K H 0.7283 1.2277 0.4638 0.096 Uiso 1 1 calc R
C6K C 0.7941(8) 1.1357(7) 0.5144(7) 0.052(3) Uani 1 1 d .
H6K H 0.8356 1.1726 0.5450 0.063 Uiso 1 1 calc R
C1L C 0.9217(8) 1.0857(5) 0.6453(4) 0.059(4) Uani 1 1 d G
C2L C 1.0217(7) 1.0997(7) 0.6611(6) 0.118(6) Uani 1 1 d GU
H2L H 1.0689 1.0668 0.6349 0.142 Uiso 1 1 calc R
C3L C 1.0518(7) 1.1624(8) 0.7159(7) 0.154(9) Uani 1 1 d GU
H3L H 1.1194 1.1719 0.7266 0.185 Uiso 1 1 calc R
C4L C 0.9819(11) 1.2111(6) 0.7547(5) 0.126(7) Uani 1 1 d GU
H4L H 1.0023 1.2535 0.7917 0.151 Uiso 1 1 calc R
C5L C 0.8819(10) 1.1971(6) 0.7389(5) 0.115(6) Uani 1 1 d GU
H5L H 0.8346 1.2300 0.7651 0.138 Uiso 1 1 calc R
C6L C 0.8518(6) 1.1344(6) 0.6841(5) 0.074(4) Uani 1 1 d GU
H6L H 0.7841 1.1249 0.6734 0.089 Uiso 1 1 calc R
S1 S 0.6565(2) 0.7424(2) 0.52714(17) 0.0515(8) Uani 1 1 d .
O2 O 0.5783(7) 0.7696(6) 0.4840(6) 0.100(4) Uani 1 1 d .
O3 O 0.6300(7) 0.7092(5) 0.5936(4) 0.077(3) Uani 1 1 d .
O1 O 0.7399(6) 0.7991(5) 0.5322(4) 0.063(2) Uani 1 1 d .
C8 C 0.7025(12) 0.6507(10) 0.4710(6) 0.075(5) Uani 1 1 d .
F1 F 0.7398(8) 0.6694(6) 0.4102(4) 0.121(4) Uani 1 1 d .
F2 F 0.6335(7) 0.5921(5) 0.4573(5) 0.108(3) Uani 1 1 d .
F3 F 0.7747(6) 0.6138(5) 0.5059(4) 0.083(2) Uani 1 1 d .
S2 S 0.8505(2) 0.7007(2) 0.95312(18) 0.0564(9) Uani 1 1 d .
O4 O 0.8091(6) 0.7533(6) 0.9018(4) 0.079(3) Uani 1 1 d .
O5 O 0.7802(7) 0.6405(5) 0.9789(5) 0.079(3) Uani 1 1 d .
O6 O 0.9464(6) 0.6698(6) 0.9363(5) 0.089(3) Uani 1 1 d .
C9 C 0.8719(10) 0.7744(7) 1.0345(7) 0.053(3) Uani 1 1 d .
F4 F 0.9371(5) 0.8354(4) 1.0206(4) 0.077(2) Uani 1 1 d .
F5 F 0.7897(5) 0.8116(4) 1.0571(4) 0.069(2) Uani 1 1 d .
F6 F 0.9082(6) 0.7368(5) 1.0885(4) 0.090(3) Uani 1 1 d .
C7 C 0.5436(7) 0.4697(6) 1.0003(5) 0.035(3) Uani 1 1 d .
H7A H 0.5200 0.4151 1.0155 0.042 Uiso 1 1 calc R
H7B H 0.5933 0.4937 1.0362 0.042 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'
S S 0.1246 0.1234 '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'
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
P2 Ag1 P3 118.23(9) .
P2 Ag1 P1 112.98(9) .
P3 Ag1 P1 116.96(9) .
P5 Ag2 P4 122.01(9) .
P5 Ag2 P6 109.47(9) .
P4 Ag2 P6 116.28(9) .
P5 Ag2 O1 109.4(2) .
P4 Ag2 O1 102.88(19) .
P6 Ag2 O1 91.90(19) .
C1B P1 C1A 103.6(5) .
C1B P1 C1 102.6(4) .
C1A P1 C1 101.8(4) .
C1B P1 Ag1 106.9(3) .
C1A P1 Ag1 117.6(4) .
C1 P1 Ag1 122.0(3) .
C1C P2 C1D 104.6(5) .
C1C P2 C3 103.3(4) .
C1D P2 C3 107.1(4) .
C1C P2 Ag1 123.0(3) .
C1D P2 Ag1 110.5(3) .
C3 P2 Ag1 107.3(3) .
C1F P3 C1E 107.6(5) .
C1F P3 C7 99.3(4) .
C1E P3 C7 104.2(5) .
C1F P3 Ag1 115.6(3) .
C1E P3 Ag1 109.8(3) .
C7 P3 Ag1 119.1(3) .
C1H P4 C1G 103.6(5) .
C1H P4 C2 102.7(4) .
C1G P4 C2 103.1(5) .
C1H P4 Ag2 112.4(3) .
C1G P4 Ag2 116.0(3) .
C2 P4 Ag2 117.3(3) .
C1I P5 C1J 105.6(5) .
C1I P5 C4 103.9(5) .
C1J P5 C4 103.0(4) .
C1I P5 Ag2 106.2(3) .
C1J P5 Ag2 116.1(3) .
C4 P5 Ag2 120.6(3) .
C1L P6 C1K 104.3(5) .
C1L P6 C5 106.8(6) .
C1K P6 C5 101.5(5) .
C1L P6 Ag2 111.3(3) .
C1K P6 Ag2 122.3(3) .
C5 P6 Ag2 109.5(3) .
C2 C1 P1 111.4(7) .
C1 C2 P4 112.6(6) .
C4 C3 P2 119.9(6) .
C3 C4 P5 110.0(6) .
C5 C5 P6 114.4(10) 2_776
C6A C1A C2A 119.4(10) .
C6A C1A P1 123.1(8) .
C2A C1A P1 117.5(8) .
C1A C2A C3A 120.6(12) .
C4A C3A C2A 118.6(13) .
C5A C4A C3A 121.1(12) .
C4A C5A C6A 120.1(13) .
C1A C6A C5A 120.3(12) .
C6B C1B C2B 119.9(10) .
C6B C1B P1 119.4(8) .
C2B C1B P1 120.5(9) .
C1B C2B C3B 118.4(11) .
C4B C3B C2B 121.0(11) .
C5B C4B C3B 120.0(12) .
C4B C5B C6B 119.3(12) .
C1B C6B C5B 121.5(11) .
C6C C1C C2C 120.0(11) .
C6C C1C P2 117.2(8) .
C2C C1C P2 122.6(9) .
C1C C2C C3C 118.8(12) .
C4C C3C C2C 121.4(11) .
C3C C4C C5C 118.9(13) .
C6C C5C C4C 118.4(12) .
C1C C6C C5C 122.4(10) .
C6D C1D C2D 120.2(11) .
C6D C1D P2 122.2(8) .
C2D C1D P2 117.2(9) .
C1D C2D C3D 118.0(12) .
C4D C3D C2D 121.2(12) .
C5D C4D C3D 119.2(12) .
C4D C5D C6D 120.5(13) .
C1D C6D C5D 120.7(11) .
C6E C1E C2E 117.2(10) .
C6E C1E P3 119.9(8) .
C2E C1E P3 122.8(8) .
C3E C2E C1E 122.2(11) .
C2E C3E C4E 119.8(11) .
C5E C4E C3E 117.4(11) .
C4E C5E C6E 122.8(11) .
C1E C6E C5E 120.3(10) .
C6F C1F C2F 117.3(9) .
C6F C1F P3 118.4(9) .
C2F C1F P3 124.3(8) .
C1F C2F C3F 121.4(13) .
C4F C3F C2F 119.8(14) .
C5F C4F C3F 119.3(12) .
C4F C5F C6F 120.6(14) .
C1F C6F C5F 121.6(13) .
C2G C1G C6G 116.8(11) .
C2G C1G P4 123.4(9) .
C6G C1G P4 119.7(8) .
C1G C2G C3G 121.1(12) .
C4G C3G C2G 120.5(12) .
C3G C4G C5G 119.2(13) .
C6G C5G C4G 120.3(11) .
C5G C6G C1G 122.2(10) .
C6H C1H C2H 114.9(11) .
C6H C1H P4 123.0(9) .
C2H C1H P4 121.9(9) .
C3H C2H C1H 124.3(13) .
C2H C3H C4H 119.8(14) .
C5H C4H C3H 117.6(14) .
C4H C5H C6H 122.0(14) .
C1H C6H C5H 121.3(13) .
C6I C1I C2I 116.4(10) .
C6I C1I P5 118.6(8) .
C2I C1I P5 125.0(8) .
C3I C2I C1I 122.6(12) .
C2I C3I C4I 118.3(12) .
C5I C4I C3I 120.7(12) .
C4I C5I C6I 118.0(12) .
C1I C6I C5I 123.8(11) .
C6J C1J C2J 116.9(9) .
C6J C1J P5 125.1(8) .
C2J C1J P5 117.9(8) .
C3J C2J C1J 121.9(12) .
C4J C3J C2J 120.1(11) .
C3J C4J C5J 119.3(10) .
C4J C5J C6J 119.0(12) .
C1J C6J C5J 122.7(11) .
C2K C1K C6K 119.8(11) .
C2K C1K P6 116.0(9) .
C6K C1K P6 124.2(9) .
C1K C2K C3K 119.4(12) .
C4K C3K C2K 119.7(14) .
C3K C4K C5K 121.2(14) .
C6K C5K C4K 119.0(13) .
C5K C6K C1K 120.9(12) .
C2L C1L C6L 120.0 .
C2L C1L P6 122.6(7) .
C6L C1L P6 117.0(7) .
C3L C2L C1L 120.0 .
C4L C3L C2L 120.0 .
C3L C4L C5L 120.0 .
C4L C5L C6L 120.0 .
C5L C6L C1L 120.0 .
O2 S1 O3 116.8(6) .
O2 S1 O1 113.3(5) .
O3 S1 O1 115.1(5) .
O2 S1 C8 103.1(7) .
O3 S1 C8 103.6(6) .
O1 S1 C8 102.3(6) .
S1 O1 Ag2 126.9(5) .
F1 C8 F2 109.1(10) .
F1 C8 F3 105.9(14) .
F2 C8 F3 105.7(12) .
F1 C8 S1 113.4(11) .
F2 C8 S1 111.3(12) .
F3 C8 S1 111.0(8) .
O6 S2 O4 115.8(6) .
O6 S2 O5 116.2(6) .
O4 S2 O5 113.6(6) .
O6 S2 C9 103.3(6) .
O4 S2 C9 103.2(5) .
O5 S2 C9 102.0(6) .
F6 C9 F5 108.1(11) .
F6 C9 F4 107.0(10) .
F5 C9 F4 107.6(9) .
F6 C9 S2 112.0(8) .
F5 C9 S2 111.6(8) .
F4 C9 S2 110.3(9) .
C7 C7 P3 111.9(8) 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P2 2.476(2) .
Ag1 P3 2.487(3) .
Ag1 P1 2.514(3) .
Ag2 P5 2.460(3) .
Ag2 P4 2.471(3) .
Ag2 P6 2.515(3) .
Ag2 O1 2.554(8) .
P1 C1B 1.817(11) .
P1 C1A 1.824(10) .
P1 C1 1.840(8) .
P2 C1C 1.813(11) .
P2 C1D 1.822(11) .
P2 C3 1.833(8) .
P3 C1F 1.796(9) .
P3 C1E 1.805(11) .
P3 C7 1.849(10) .
P4 C1H 1.812(11) .
P4 C1G 1.831(11) .
P4 C2 1.842(9) .
P5 C1I 1.796(11) .
P5 C1J 1.815(9) .
P5 C4 1.836(9) .
P6 C1L 1.805(8) .
P6 C1K 1.817(10) .
P6 C5 1.836(11) .
C1 C2 1.510(13) .
C3 C4 1.521(11) .
C5 C5 1.548(17) 2_776
C1A C6A 1.368(14) .
C1A C2A 1.398(14) .
C2A C3A 1.399(15) .
C3A C4A 1.376(18) .
C4A C5A 1.374(17) .
C5A C6A 1.390(15) .
C1B C6B 1.379(13) .
C1B C2B 1.380(13) .
C2B C3B 1.410(16) .
C3B C4B 1.382(16) .
C4B C5B 1.368(16) .
C5B C6B 1.387(16) .
C1C C6C 1.372(14) .
C1C C2C 1.377(13) .
C2C C3C 1.397(16) .
C3C C4C 1.391(17) .
C4C C5C 1.409(16) .
C5C C6C 1.379(15) .
C1D C6D 1.372(14) .
C1D C2D 1.397(14) .
C2D C3D 1.405(16) .
C3D C4D 1.381(18) .
C4D C5D 1.375(18) .
C5D C6D 1.380(16) .
C1E C6E 1.369(13) .
C1E C2E 1.401(14) .
C2E C3E 1.366(15) .
C3E C4E 1.396(16) .
C4E C5E 1.367(15) .
C5E C6E 1.377(14) .
C1F C6F 1.369(15) .
C1F C2F 1.384(14) .
C2F C3F 1.387(14) .
C3F C4F 1.378(19) .
C4F C5F 1.355(19) .
C5F C6F 1.386(15) .
C1G C2G 1.361(14) .
C1G C6G 1.386(12) .
C2G C3G 1.389(17) .
C3G C4G 1.347(16) .
C4G C5G 1.366(16) .
C5G C6G 1.348(14) .
C1H C6H 1.353(15) .
C1H C2H 1.370(15) .
C2H C3H 1.351(18) .
C3H C4H 1.356(19) .
C4H C5H 1.342(18) .
C5H C6H 1.384(18) .
C1I C6I 1.365(14) .
C1I C2I 1.393(13) .
C2I C3I 1.373(16) .
C3I C4I 1.406(17) .
C4I C5I 1.372(16) .
C5I C6I 1.387(15) .
C1J C6J 1.350(14) .
C1J C2J 1.385(13) .
C2J C3J 1.373(13) .
C3J C4J 1.367(16) .
C4J C5J 1.380(16) .
C5J C6J 1.391(14) .
C1K C2K 1.373(15) .
C1K C6K 1.400(13) .
C2K C3K 1.425(17) .
C3K C4K 1.36(2) .
C4K C5K 1.40(2) .
C5K C6K 1.377(16) .
C1L C2L 1.3900 .
C1L C6L 1.3900 .
C2L C3L 1.3900 .
C3L C4L 1.3900 .
C4L C5L 1.3900 .
C5L C6L 1.3900 .
S1 O2 1.417(8) .
S1 O3 1.421(7) .
S1 O1 1.422(8) .
S1 C8 1.819(16) .
C8 F1 1.287(13) .
C8 F2 1.305(13) .
C8 F3 1.342(16) .
S2 O6 1.423(9) .
S2 O4 1.436(8) .
S2 O5 1.446(9) .
S2 C9 1.817(12) .
C9 F6 1.304(11) .
C9 F5 1.321(13) .
C9 F4 1.336(13) .
C7 C7 1.539(16) 2_667
