#------------------------------------------------------------------------------
#$Date: 2018-08-14 18:49:23 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/22/7102216.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_7102216
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            'C94 H90 Ag3 Cl9 P7'
_chemical_formula_weight         2079.11
_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                100.800(2)
_cell_angle_beta                 92.932(2)
_cell_angle_gamma                93.317(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6609(12)
_cell_length_b                   17.1020(14)
_cell_length_c                   19.2916(15)
_cell_measurement_reflns_used    1099
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.69
_cell_measurement_theta_min      2.16
_cell_volume                     4733.9(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1623
_diffrn_reflns_av_sigmaI/netI    0.1801
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47191
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         14857
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.1148
_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)+(0.0868P)²+14.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                8344
_reflns_number_total             14857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707218j.txt
_cod_data_source_block           6159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7102216
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 0.20956(6) 0.03894(6) 0.01410(6) 0.0315(3) Uani 1 1 d .
Ag2 Ag 0.64716(8) 0.54946(7) 0.36355(6) 0.0472(3) Uani 1 1 d .
Ag3 Ag 0.87557(8) 0.57128(7) 0.35588(6) 0.0484(4) Uani 1 1 d .
P1 P 0.1103(2) 0.1195(2) 0.09603(19) 0.0314(9) Uani 1 1 d .
P2 P 0.1731(2) -0.1068(2) 0.00243(19) 0.0301(9) Uani 1 1 d .
P3 P 0.3786(2) 0.0721(2) 0.0350(2) 0.0359(9) Uani 1 1 d .
P4 P 0.5695(3) 0.4390(2) 0.4058(2) 0.0407(10) Uani 1 1 d .
P5 P 0.6033(3) 0.6440(2) 0.2895(2) 0.0464(11) Uani 1 1 d .
P7 P 1.0076(3) 0.5053(2) 0.3864(2) 0.0413(10) Uani 1 1 d .
P6 P 0.8793(3) 0.7003(2) 0.3157(2) 0.0442(10) Uani 1 1 d .
Cl1 Cl 0.1519(3) 0.0718(2) -0.1076(2) 0.0549(11) Uani 1 1 d .
Cl2 Cl 0.7665(3) 0.6131(3) 0.4650(2) 0.0602(12) Uani 1 1 d .
Cl3 Cl 0.7582(3) 0.4818(2) 0.2633(2) 0.0545(11) Uani 1 1 d .
C1 C -0.0159(8) 0.1055(8) 0.0784(7) 0.036(4) Uani 1 1 d .
H1A H -0.0348 0.0486 0.0725 0.044 Uiso 1 1 calc R
H1B H -0.0453 0.1338 0.1193 0.044 Uiso 1 1 calc R
C2 C 0.0491(8) -0.1358(8) -0.0125(7) 0.033(3) Uani 1 1 d .
H2A H 0.0383 -0.1939 -0.0197 0.040 Uiso 1 1 calc R
H2B H 0.0165 -0.1117 0.0284 0.040 Uiso 1 1 calc R
C3 C 0.4476(8) -0.0070(8) -0.0075(9) 0.049(4) Uani 1 1 d .
H3A H 0.4277 -0.0566 0.0074 0.059 Uiso 1 1 calc R
H3B H 0.4342 -0.0149 -0.0587 0.059 Uiso 1 1 calc R
C4 C 0.5309(10) 0.4642(9) 0.4965(7) 0.051(4) Uani 1 1 d .
H4A H 0.4965 0.4178 0.5079 0.061 Uiso 1 1 calc R
H4B H 0.5842 0.4778 0.5303 0.061 Uiso 1 1 calc R
C5 C 0.6993(10) 0.6901(10) 0.2523(8) 0.056(4) Uani 1 1 d .
H5A H 0.7321 0.6482 0.2242 0.067 Uiso 1 1 calc R
H5B H 0.6759 0.7238 0.2206 0.067 Uiso 1 1 calc R
C6 C 0.7679(10) 0.7419(9) 0.3099(7) 0.054(4) Uani 1 1 d .
H6A H 0.7412 0.7470 0.3560 0.065 Uiso 1 1 calc R
H6B H 0.7765 0.7955 0.2992 0.065 Uiso 1 1 calc R
C7 C 1.0375(9) 0.5197(8) 0.4812(7) 0.040(4) Uani 1 1 d .
H7A H 1.0958 0.4963 0.4891 0.047 Uiso 1 1 calc R
H7B H 1.0452 0.5769 0.5013 0.047 Uiso 1 1 calc R
C1A C 0.1313(8) 0.2274(7) 0.1073(7) 0.029(3) Uani 1 1 d U
C2A C 0.1929(10) 0.2581(9) 0.0652(8) 0.052(4) Uani 1 1 d U
H2A1 H 0.2256 0.2227 0.0342 0.063 Uiso 1 1 calc R
C3A C 0.2072(13) 0.3380(11) 0.0676(10) 0.078(6) Uani 1 1 d .
H3A1 H 0.2489 0.3570 0.0381 0.093 Uiso 1 1 calc R
C4A C 0.1616(14) 0.3895(9) 0.1121(10) 0.068(5) Uani 1 1 d .
H4A1 H 0.1715 0.4447 0.1141 0.082 Uiso 1 1 calc R
C5A C 0.1000(13) 0.3613(10) 0.1551(9) 0.065(5) Uani 1 1 d .
H5A1 H 0.0681 0.3976 0.1860 0.078 Uiso 1 1 calc R
C6A C 0.0848(10) 0.2796(9) 0.1530(8) 0.053(4) Uani 1 1 d U
H6A1 H 0.0432 0.2606 0.1825 0.064 Uiso 1 1 calc R
C1B C 0.1210(8) 0.1003(7) 0.1853(7) 0.028(3) Uani 1 1 d .
C2B C 0.1966(10) 0.1321(9) 0.2293(8) 0.047(4) Uani 1 1 d .
H2B1 H 0.2383 0.1684 0.2143 0.056 Uiso 1 1 calc R
C3B C 0.2126(11) 0.1120(10) 0.2947(9) 0.058(5) Uani 1 1 d .
H3B1 H 0.2655 0.1342 0.3227 0.070 Uiso 1 1 calc R
C4B C 0.1535(13) 0.0607(11) 0.3197(9) 0.064(5) Uani 1 1 d .
H4B1 H 0.1639 0.0482 0.3647 0.077 Uiso 1 1 calc R
C5B C 0.0768(12) 0.0276(9) 0.2754(10) 0.061(5) Uani 1 1 d .
H5B1 H 0.0351 -0.0078 0.2916 0.073 Uiso 1 1 calc R
C6B C 0.0602(10) 0.0448(9) 0.2095(8) 0.047(4) Uani 1 1 d .
H6B1 H 0.0090 0.0201 0.1806 0.056 Uiso 1 1 calc R
C1C C 0.2077(9) -0.1493(7) 0.0778(7) 0.031(3) Uani 1 1 d .
C2C C 0.1638(14) -0.1349(11) 0.1390(10) 0.082(6) Uani 1 1 d .
H2C H 0.1107 -0.1065 0.1395 0.098 Uiso 1 1 calc R
C3C C 0.1933(14) -0.1598(13) 0.2010(10) 0.082(6) Uani 1 1 d .
H3C H 0.1600 -0.1493 0.2417 0.098 Uiso 1 1 calc R
C4C C 0.2681(17) -0.1981(13) 0.2010(11) 0.098(7) Uani 1 1 d .
H4C H 0.2882 -0.2162 0.2419 0.117 Uiso 1 1 calc R
C5C C 0.3177(13) -0.2120(13) 0.1416(11) 0.091(7) Uani 1 1 d .
H5C H 0.3720 -0.2384 0.1427 0.109 Uiso 1 1 calc R
C6C C 0.2887(12) -0.1876(12) 0.0810(10) 0.080(6) Uani 1 1 d .
H6C H 0.3237 -0.1967 0.0411 0.096 Uiso 1 1 calc R
C1D C 0.2223(8) -0.1682(8) -0.0741(7) 0.036(4) Uani 1 1 d .
C2D C 0.2687(9) -0.1315(9) -0.1188(7) 0.042(4) Uani 1 1 d .
H2D H 0.2773 -0.0756 -0.1104 0.050 Uiso 1 1 calc R
C3D C 0.3041(11) -0.1778(11) -0.1781(8) 0.056(5) Uani 1 1 d .
H3D H 0.3351 -0.1530 -0.2105 0.068 Uiso 1 1 calc R
C4D C 0.2934(12) -0.2578(12) -0.1880(9) 0.067(5) Uani 1 1 d .
H4D H 0.3188 -0.2887 -0.2269 0.080 Uiso 1 1 calc R
C5D C 0.2476(13) -0.2942(10) -0.1438(11) 0.075(6) Uani 1 1 d .
H5D H 0.2409 -0.3503 -0.1527 0.090 Uiso 1 1 calc R
C6D C 0.2092(11) -0.2512(9) -0.0845(8) 0.056(4) Uani 1 1 d .
H6D H 0.1764 -0.2768 -0.0535 0.068 Uiso 1 1 calc R
C1E C 0.4142(9) 0.0821(9) 0.1283(8) 0.044(4) Uani 1 1 d .
C2E C 0.4272(11) 0.1548(10) 0.1742(9) 0.059(5) Uani 1 1 d .
H2E H 0.4211 0.2020 0.1565 0.071 Uiso 1 1 calc R
C3E C 0.4491(12) 0.1598(13) 0.2457(10) 0.075(6) Uani 1 1 d .
H3E H 0.4588 0.2097 0.2762 0.090 Uiso 1 1 calc R
C4E C 0.4561(16) 0.0924(17) 0.2704(13) 0.105(8) Uani 1 1 d .
H4E H 0.4716 0.0958 0.3189 0.126 Uiso 1 1 calc R
C5E C 0.441(2) 0.0161(18) 0.2269(17) 0.159(13) Uani 1 1 d .
H5E H 0.4454 -0.0309 0.2451 0.191 Uiso 1 1 calc R
C6E C 0.4204(16) 0.0145(12) 0.1550(11) 0.104(8) Uani 1 1 d .
H6E H 0.4102 -0.0351 0.1241 0.125 Uiso 1 1 calc R
C1F C 0.4226(8) 0.1619(7) 0.0068(7) 0.029(3) Uani 1 1 d .
C2F C 0.5028(9) 0.2059(7) 0.0363(8) 0.042(4) Uani 1 1 d .
H2F H 0.5389 0.1875 0.0709 0.051 Uiso 1 1 calc R
C3F C 0.5293(11) 0.2747(10) 0.0159(10) 0.061(5) Uani 1 1 d .
H3F H 0.5816 0.3052 0.0385 0.073 Uiso 1 1 calc R
C4F C 0.4819(13) 0.3003(11) -0.0366(10) 0.070(6) Uani 1 1 d .
H4F H 0.5031 0.3470 -0.0514 0.084 Uiso 1 1 calc R
C5F C 0.4012(13) 0.2579(10) -0.0691(9) 0.069(5) Uani 1 1 d .
H5F H 0.3670 0.2756 -0.1050 0.083 Uiso 1 1 calc R
C6F C 0.3745(10) 0.1892(8) -0.0458(7) 0.044(4) Uani 1 1 d .
H6F H 0.3209 0.1596 -0.0670 0.053 Uiso 1 1 calc R
C1G C 0.4677(9) 0.3972(7) 0.3494(9) 0.040(4) Uani 1 1 d .
C2G C 0.4717(12) 0.3970(9) 0.2778(9) 0.057(4) Uani 1 1 d .
H2G H 0.5254 0.4173 0.2610 0.069 Uiso 1 1 calc R
C3G C 0.3985(13) 0.3676(10) 0.2306(11) 0.081(7) Uani 1 1 d .
H3G H 0.4019 0.3678 0.1821 0.097 Uiso 1 1 calc R
C4G C 0.3213(15) 0.3385(11) 0.2557(14) 0.088(7) Uani 1 1 d .
H4G H 0.2707 0.3191 0.2240 0.106 Uiso 1 1 calc R
C5G C 0.3154(11) 0.3366(10) 0.3245(13) 0.074(6) Uani 1 1 d .
H5G H 0.2613 0.3152 0.3400 0.089 Uiso 1 1 calc R
C6G C 0.3891(9) 0.3661(8) 0.3737(8) 0.047(4) Uani 1 1 d .
H6G H 0.3849 0.3648 0.4219 0.056 Uiso 1 1 calc R
C1H C 0.6349(11) 0.3546(9) 0.4117(7) 0.045(4) Uani 1 1 d .
C2H C 0.5984(11) 0.2771(11) 0.3999(11) 0.084(7) Uani 1 1 d .
H2H H 0.5358 0.2659 0.3865 0.100 Uiso 1 1 calc R
C3H C 0.6526(15) 0.2151(11) 0.4076(11) 0.095(7) Uani 1 1 d .
H3H H 0.6249 0.1631 0.4018 0.114 Uiso 1 1 calc R
C4H C 0.7432(13) 0.2267(11) 0.4230(10) 0.070(5) Uani 1 1 d .
H4H H 0.7797 0.1841 0.4267 0.084 Uiso 1 1 calc R
C5H C 0.7789(13) 0.3017(13) 0.4328(10) 0.081(6) Uani 1 1 d .
H5H H 0.8421 0.3115 0.4441 0.097 Uiso 1 1 calc R
C6H C 0.7275(11) 0.3659(11) 0.4270(10) 0.070(5) Uani 1 1 d .
H6H H 0.7564 0.4175 0.4337 0.084 Uiso 1 1 calc R
C1I C 0.5342(11) 0.5958(9) 0.2101(8) 0.047(4) Uani 1 1 d .
C2I C 0.5695(13) 0.5356(10) 0.1635(9) 0.070(5) Uani 1 1 d .
H2I H 0.6308 0.5238 0.1701 0.084 Uiso 1 1 calc R
C3I C 0.5157(19) 0.4931(12) 0.1078(11) 0.110(9) Uani 1 1 d .
H3I H 0.5410 0.4516 0.0774 0.132 Uiso 1 1 calc R
C4I C 0.4276(19) 0.5080(16) 0.0943(12) 0.106(9) Uani 1 1 d .
H4I H 0.3923 0.4776 0.0554 0.128 Uiso 1 1 calc R
C5I C 0.3913(14) 0.5686(16) 0.1387(12) 0.098(8) Uani 1 1 d .
H5I H 0.3302 0.5802 0.1307 0.118 Uiso 1 1 calc R
C6I C 0.4454(11) 0.6132(13) 0.1962(9) 0.076(6) Uani 1 1 d .
H6I H 0.4207 0.6558 0.2257 0.092 Uiso 1 1 calc R
C1J C 0.5398(9) 0.7292(8) 0.3289(8) 0.066(5) Uani 1 1 d G
C2J C 0.4915(12) 0.7228(10) 0.3879(9) 0.133(10) Uani 1 1 d G
H2J H 0.4923 0.6761 0.4069 0.159 Uiso 1 1 calc R
C3J C 0.4420(13) 0.7856(15) 0.4190(9) 0.198(17) Uani 1 1 d G
H3J H 0.4094 0.7814 0.4590 0.237 Uiso 1 1 calc R
C4J C 0.4408(14) 0.8548(11) 0.3910(13) 0.174(16) Uani 1 1 d G
H4J H 0.4074 0.8973 0.4120 0.209 Uiso 1 1 calc R
C5J C 0.4891(16) 0.8611(8) 0.3319(13) 0.25(2) Uani 1 1 d G
H5J H 0.4883 0.9079 0.3129 0.299 Uiso 1 1 calc R
C6J C 0.5386(13) 0.7983(10) 0.3008(9) 0.161(12) Uani 1 1 d G
H6J H 0.5712 0.8026 0.2609 0.193 Uiso 1 1 calc R
C1K C 0.9262(10) 0.6988(9) 0.2298(8) 0.045(4) Uani 1 1 d .
C2K C 0.9947(14) 0.6461(10) 0.2095(10) 0.076(6) Uani 1 1 d .
H2K H 1.0136 0.6120 0.2396 0.091 Uiso 1 1 calc R
C3K C 1.0347(16) 0.6440(13) 0.1454(11) 0.098(8) Uani 1 1 d .
H3K H 1.0833 0.6116 0.1337 0.117 Uiso 1 1 calc R
C4K C 1.0023(16) 0.6899(12) 0.0993(10) 0.089(7) Uani 1 1 d .
H4K H 1.0238 0.6852 0.0537 0.107 Uiso 1 1 calc R
C5K C 0.9395(14) 0.7416(11) 0.1208(10) 0.079(6) Uani 1 1 d .
H5K H 0.9216 0.7754 0.0901 0.095 Uiso 1 1 calc R
C6K C 0.8984(12) 0.7488(10) 0.1854(8) 0.060(5) Uani 1 1 d .
H6K H 0.8542 0.7858 0.1980 0.072 Uiso 1 1 calc R
C1L C 0.9466(10) 0.7819(9) 0.3766(9) 0.053(4) Uani 1 1 d .
C2L C 0.9338(13) 0.7909(11) 0.4463(9) 0.074(6) Uani 1 1 d .
H2L H 0.8873 0.7600 0.4625 0.089 Uiso 1 1 calc R
C3L C 0.9905(15) 0.8468(13) 0.4944(11) 0.111(9) Uani 1 1 d .
H3L H 0.9863 0.8486 0.5431 0.133 Uiso 1 1 calc R
C4L C 1.0495(17) 0.8970(11) 0.4731(10) 0.105(9) Uani 1 1 d .
H4L H 1.0797 0.9398 0.5054 0.125 Uiso 1 1 calc R
C5L C 1.0653(16) 0.8853(12) 0.4048(12) 0.114(9) Uani 1 1 d .
H5L H 1.1128 0.9165 0.3900 0.137 Uiso 1 1 calc R
C6L C 1.0132(14) 0.8278(11) 0.3536(11) 0.091(7) Uani 1 1 d .
H6L H 1.0241 0.8216 0.3053 0.109 Uiso 1 1 calc R
C1M C 1.0076(9) 0.3985(8) 0.3581(6) 0.032(3) Uani 1 1 d .
C2M C 0.9382(9) 0.3605(9) 0.3117(8) 0.048(4) Uani 1 1 d .
H2M H 0.8938 0.3897 0.2929 0.058 Uiso 1 1 calc R
C3M C 0.9347(11) 0.2756(10) 0.2926(9) 0.059(5) Uani 1 1 d .
H3M H 0.8895 0.2490 0.2587 0.071 Uiso 1 1 calc R
C4M C 0.9953(13) 0.2325(10) 0.3222(9) 0.060(5) Uani 1 1 d .
H4M H 0.9907 0.1765 0.3101 0.072 Uiso 1 1 calc R
C5M C 1.0628(10) 0.2710(10) 0.3698(9) 0.057(5) Uani 1 1 d .
H5M H 1.1047 0.2418 0.3912 0.069 Uiso 1 1 calc R
C6M C 1.0690(9) 0.3529(8) 0.3860(7) 0.035(3) Uani 1 1 d .
H6M H 1.1171 0.3789 0.4174 0.042 Uiso 1 1 calc R
C1N C 1.1136(10) 0.5501(8) 0.3595(9) 0.050(4) Uani 1 1 d .
C2N C 1.1796(11) 0.5076(10) 0.3249(10) 0.069(5) Uani 1 1 d .
H2N H 1.1719 0.4517 0.3134 0.082 Uiso 1 1 calc R
C3N C 1.2553(16) 0.5456(12) 0.3074(13) 0.118(9) Uani 1 1 d .
H3N H 1.2993 0.5148 0.2836 0.142 Uiso 1 1 calc R
C4N C 1.2714(19) 0.6248(15) 0.3220(15) 0.160(14) Uani 1 1 d .
H4N H 1.3237 0.6496 0.3068 0.192 Uiso 1 1 calc R
C5N C 1.2082(16) 0.6691(12) 0.3603(11) 0.102(8) Uani 1 1 d .
H5N H 1.2194 0.7247 0.3743 0.123 Uiso 1 1 calc R
C6N C 1.1292(12) 0.6325(10) 0.3781(10) 0.071(5) Uani 1 1 d .
H6N H 1.0857 0.6632 0.4027 0.085 Uiso 1 1 calc R
C1S C 0.8411(11) 0.5106(12) 0.0900(11) 0.114(8) Uani 1 1 d D
H1S1 H 0.8219 0.5131 0.1382 0.137 Uiso 1 1 calc R
H1S2 H 0.8600 0.5647 0.0837 0.137 Uiso 1 1 calc R
C2S C 0.7864(11) 0.0204(16) 0.2714(12) 0.141(11) Uani 1 1 d D
H2S1 H 0.8179 0.0013 0.2285 0.169 Uiso 1 1 calc R
H2S2 H 0.7866 0.0787 0.2785 0.169 Uiso 1 1 calc R
Cl1S Cl 0.7536(7) 0.4683(7) 0.0284(5) 0.248(6) Uani 1 1 d D
Cl2S Cl 0.9298(6) 0.4470(5) 0.0729(7) 0.215(5) Uani 1 1 d D
Cl3S Cl 0.6754(7) -0.0213(9) 0.2632(8) 0.279(7) Uani 1 1 d D
Cl4S Cl 0.8397(7) -0.0067(7) 0.3414(5) 0.201(4) Uani 1 1 d D
Cl6 Cl 0.672(2) 0.9813(15) 0.5148(14) 0.63(2) Uani 1 1 d D
Cl5 Cl 0.6714(15) 0.8320(12) 0.5200(9) 0.444(14) Uani 1 1 d D
C3S C 0.723(2) 0.9021(14) 0.4743(15) 0.192(17) Uani 1 1 d D
H3S1 H 0.7901 0.9081 0.4830 0.230 Uiso 1 1 calc R
H3S2 H 0.7073 0.8894 0.4233 0.230 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'
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
P1 Ag1 P2 112.46(12) .
P1 Ag1 P3 116.56(12) .
P2 Ag1 P3 110.73(11) .
P1 Ag1 Cl1 101.12(13) .
P2 Ag1 Cl1 104.85(12) .
P3 Ag1 Cl1 110.04(13) .
P4 Ag2 P5 135.64(14) .
P4 Ag2 Cl2 104.88(13) .
P5 Ag2 Cl2 112.26(14) .
P4 Ag2 Cl3 105.96(13) .
P5 Ag2 Cl3 90.17(13) .
Cl2 Ag2 Cl3 101.06(13) .
P4 Ag2 Ag3 123.32(10) .
P5 Ag2 Ag3 98.78(10) .
Cl2 Ag2 Ag3 52.54(9) .
Cl3 Ag2 Ag3 49.57(9) .
P7 Ag3 P6 125.20(14) .
P7 Ag3 Cl3 114.23(13) .
P6 Ag3 Cl3 102.63(13) .
P7 Ag3 Cl2 113.86(13) .
P6 Ag3 Cl2 96.60(14) .
Cl3 Ag3 Cl2 100.44(12) .
P7 Ag3 Ag2 138.01(10) .
P6 Ag3 Ag2 96.51(10) .
Cl3 Ag3 Ag2 52.47(9) .
Cl2 Ag3 Ag2 49.01(8) .
C1B P1 C1A 104.0(6) .
C1B P1 C1 100.5(6) .
C1A P1 C1 102.5(6) .
C1B P1 Ag1 113.1(4) .
C1A P1 Ag1 115.6(4) .
C1 P1 Ag1 119.0(4) .
C1C P2 C1D 105.4(6) .
C1C P2 C2 103.9(6) .
C1D P2 C2 103.1(6) .
C1C P2 Ag1 115.9(4) .
C1D P2 Ag1 114.0(5) .
C2 P2 Ag1 113.2(4) .
C1F P3 C1E 107.2(7) .
C1F P3 C3 105.1(6) .
C1E P3 C3 102.7(7) .
C1F P3 Ag1 116.2(4) .
C1E P3 Ag1 110.9(4) .
C3 P3 Ag1 113.7(4) .
C1H P4 C1G 104.6(6) .
C1H P4 C4 101.4(6) .
C1G P4 C4 106.0(7) .
C1H P4 Ag2 116.6(5) .
C1G P4 Ag2 112.0(5) .
C4 P4 Ag2 114.9(5) .
C5 P5 C1I 101.8(7) .
C5 P5 C1J 103.6(8) .
C1I P5 C1J 105.2(7) .
C5 P5 Ag2 113.9(5) .
C1I P5 Ag2 112.3(5) .
C1J P5 Ag2 118.3(5) .
C1M P7 C7 102.9(6) .
C1M P7 C1N 107.7(6) .
C7 P7 C1N 98.5(7) .
C1M P7 Ag3 118.8(5) .
C7 P7 Ag3 114.5(5) .
C1N P7 Ag3 112.2(5) .
C1K P6 C6 105.7(7) .
C1K P6 C1L 105.1(7) .
C6 P6 C1L 101.7(7) .
C1K P6 Ag3 114.8(5) .
C6 P6 Ag3 114.3(5) .
C1L P6 Ag3 113.8(6) .
Ag2 Cl2 Ag3 78.45(11) .
Ag3 Cl3 Ag2 77.96(11) .
C2 C1 P1 113.0(9) 2
C1 C2 P2 106.8(8) 2
C3 C3 P3 116.4(12) 2_655
C4 C4 P4 110.6(13) 2_666
C6 C5 P5 113.1(11) .
C5 C6 P6 113.2(11) .
C7 C7 P7 110.7(12) 2_766
C6A C1A C2A 118.5(13) .
C6A C1A P1 122.4(11) .
C2A C1A P1 119.0(10) .
C3A C2A C1A 122.0(15) .
C4A C3A C2A 119.8(17) .
C3A C4A C5A 120.0(16) .
C4A C5A C6A 120.6(16) .
C1A C6A C5A 119.1(15) .
C2B C1B C6B 117.4(13) .
C2B C1B P1 119.9(11) .
C6B C1B P1 122.2(10) .
C1B C2B C3B 121.8(15) .
C4B C3B C2B 121.6(16) .
C3B C4B C5B 117.2(15) .
C6B C5B C4B 122.5(16) .
C5B C6B C1B 119.4(14) .
C2C C1C C6C 115.8(15) .
C2C C1C P2 121.5(11) .
C6C C1C P2 121.9(12) .
C1C C2C C3C 123.7(17) .
C4C C3C C2C 118.6(18) .
C3C C4C C5C 120.6(19) .
C6C C5C C4C 120.7(18) .
C5C C6C C1C 120.5(18) .
C2D C1D C6D 121.9(14) .
C2D C1D P2 119.0(11) .
C6D C1D P2 119.1(12) .
C1D C2D C3D 119.3(14) .
C4D C3D C2D 119.4(16) .
C5D C4D C3D 121.3(16) .
C4D C5D C6D 121.8(16) .
C1D C6D C5D 116.2(15) .
C6E C1E C2E 118.6(16) .
C6E C1E P3 118.1(14) .
C2E C1E P3 123.1(12) .
C1E C2E C3E 121.5(17) .
C4E C3E C2E 119(2) .
C3E C4E C5E 123(2) .
C6E C5E C4E 116(2) .
C1E C6E C5E 122(2) .
C6F C1F C2F 117.5(13) .
C6F C1F P3 119.1(11) .
C2F C1F P3 123.5(11) .
C3F C2F C1F 120.7(15) .
C4F C3F C2F 121.0(17) .
C3F C4F C5F 120.8(17) .
C6F C5F C4F 116.9(16) .
C1F C6F C5F 123.0(15) .
C6G C1G C2G 119.1(14) .
C6G C1G P4 124.2(13) .
C2G C1G P4 116.6(11) .
C3G C2G C1G 121.4(18) .
C4G C3G C2G 119(2) .
C5G C4G C3G 121.7(19) .
C4G C5G C6G 120.8(18) .
C1G C6G C5G 118.3(16) .
C6H C1H C2H 116.2(15) .
C6H C1H P4 119.6(12) .
C2H C1H P4 124.1(13) .
C1H C2H C3H 121.0(16) .
C4H C3H C2H 122.2(18) .
C5H C4H C3H 116.7(18) .
C4H C5H C6H 123.4(18) .
C1H C6H C5H 120.4(17) .
C6I C1I C2I 117.7(15) .
C6I C1I P5 123.0(14) .
C2I C1I P5 119.1(12) .
C3I C2I C1I 120.1(19) .
C4I C3I C2I 123(2) .
C3I C4I C5I 118(2) .
C4I C5I C6I 120(2) .
C1I C6I C5I 121(2) .
C2J C1J C6J 120.0 .
C2J C1J P5 118.2(11) .
C6J C1J P5 121.8(11) .
C3J C2J C1J 120.0 .
C2J C3J C4J 120.0 .
C5J C4J C3J 120.0 .
C4J C5J C6J 120.0 .
C5J C6J C1J 120.0 .
C6K C1K C2K 119.5(15) .
C6K C1K P6 122.1(12) .
C2K C1K P6 118.3(12) .
C3K C2K C1K 120.7(18) .
C4K C3K C2K 119(2) .
C5K C4K C3K 118.6(18) .
C4K C5K C6K 124.9(18) .
C1K C6K C5K 116.6(16) .
C2L C1L C6L 119.9(16) .
C2L C1L P6 118.1(13) .
C6L C1L P6 121.7(14) .
C1L C2L C3L 119.3(17) .
C4L C3L C2L 121.8(19) .
C3L C4L C5L 118.2(18) .
C4L C5L C6L 122.4(19) .
C1L C6L C5L 117.7(18) .
C2M C1M C6M 118.5(13) .
C2M C1M P7 118.2(11) .
C6M C1M P7 123.0(10) .
C1M C2M C3M 118.4(14) .
C4M C3M C2M 121.5(16) .
C3M C4M C5M 119.5(16) .
C4M C5M C6M 119.3(15) .
C5M C6M C1M 122.8(14) .
C2N C1N C6N 118.1(14) .
C2N C1N P7 124.4(11) .
C6N C1N P7 117.4(11) .
C3N C2N C1N 120.3(16) .
C4N C3N C2N 123.5(19) .
C3N C4N C5N 117(2) .
C6N C5N C4N 120.5(19) .
C5N C6N C1N 119.9(17) .
Cl1S C1S Cl2S 104.3(11) .
Cl4S C2S Cl3S 107.7(12) .
Cl6 C3S Cl5 96.6(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.483(4) .
Ag1 P2 2.484(4) .
Ag1 P3 2.505(3) .
Ag1 Cl1 2.624(4) .
Ag2 P4 2.441(4) .
Ag2 P5 2.441(4) .
Ag2 Cl2 2.590(4) .
Ag2 Cl3 2.726(4) .
Ag2 Ag3 3.3618(16) .
Ag3 P7 2.398(4) .
Ag3 P6 2.471(4) .
Ag3 Cl3 2.617(4) .
Ag3 Cl2 2.724(4) .
P1 C1B 1.814(13) .
P1 C1A 1.823(12) .
P1 C1 1.857(12) .
P2 C1C 1.808(14) .
P2 C1D 1.849(14) .
P2 C2 1.850(11) .
P3 C1F 1.817(13) .
P3 C1E 1.823(16) .
P3 C3 1.831(13) .
P4 C1H 1.795(16) .
P4 C1G 1.827(14) .
P4 C4 1.849(14) .
P5 C5 1.817(15) .
P5 C1I 1.823(14) .
P5 C1J 1.839(12) .
P7 C1M 1.806(14) .
P7 C7 1.827(14) .
P7 C1N 1.835(14) .
P6 C1K 1.822(15) .
P6 C6 1.826(15) .
P6 C1L 1.846(14) .
C1 C2 1.528(18) 2
C2 C1 1.528(18) 2
C3 C3 1.55(2) 2_655
C4 C4 1.56(3) 2_666
C5 C6 1.563(19) .
C7 C7 1.54(2) 2_766
C1A C6A 1.369(18) .
C1A C2A 1.389(18) .
C2A C3A 1.36(2) .
C3A C4A 1.34(2) .
C4A C5A 1.38(2) .
C5A C6A 1.40(2) .
C1B C2B 1.379(18) .
C1B C6B 1.424(18) .
C2B C3B 1.38(2) .
C3B C4B 1.37(2) .
C4B C5B 1.40(2) .
C5B C6B 1.37(2) .
C1C C2C 1.36(2) .
C1C C6C 1.392(19) .
C2C C3C 1.40(2) .
C3C C4C 1.31(2) .
C4C C5C 1.38(3) .
C5C C6C 1.37(2) .
C1D C2D 1.345(18) .
C1D C6D 1.397(19) .
C2D C3D 1.405(19) .
C3D C4D 1.34(2) .
C4D C5D 1.33(2) .
C5D C6D 1.40(2) .
C1E C6E 1.36(2) .
C1E C2E 1.38(2) .
C2E C3E 1.39(2) .
C3E C4E 1.34(3) .
C4E C5E 1.41(3) .
C5E C6E 1.40(3) .
C1F C6F 1.374(18) .
C1F C2F 1.394(18) .
C2F C3F 1.35(2) .
C3F C4F 1.35(2) .
C4F C5F 1.40(2) .
C5F C6F 1.38(2) .
C1G C6G 1.382(18) .
C1G C2G 1.38(2) .
C2G C3G 1.38(2) .
C3G C4G 1.36(3) .
C4G C5G 1.34(3) .
C5G C6G 1.41(2) .
C1H C6H 1.37(2) .
C1H C2H 1.37(2) .
C2H C3H 1.39(2) .
C3H C4H 1.34(2) .
C4H C5H 1.33(2) .
C5H C6H 1.38(2) .
C1I C6I 1.38(2) .
C1I C2I 1.38(2) .
C2I C3I 1.36(2) .
C3I C4I 1.35(3) .
C4I C5I 1.37(3) .
C5I C6I 1.40(2) .
C1J C2J 1.3900 .
C1J C6J 1.3900 .
C2J C3J 1.3900 .
C3J C4J 1.3900 .
C4J C5J 1.3900 .
C5J C6J 1.3900 .
C1K C6K 1.38(2) .
C1K C2K 1.41(2) .
C2K C3K 1.39(2) .
C3K C4K 1.38(3) .
C4K C5K 1.34(2) .
C5K C6K 1.40(2) .
C1L C2L 1.35(2) .
C1L C6L 1.36(2) .
C2L C3L 1.40(2) .
C3L C4L 1.32(2) .
C4L C5L 1.33(3) .
C5L C6L 1.41(2) .
C1M C2M 1.368(18) .
C1M C6M 1.378(17) .
C2M C3M 1.43(2) .
C3M C4M 1.36(2) .
C4M C5M 1.36(2) .
C5M C6M 1.373(19) .
C1N C2N 1.37(2) .
C1N C6N 1.39(2) .
C2N C3N 1.34(2) .
C3N C4N 1.33(3) .
C4N C5N 1.39(3) .
C5N C6N 1.37(2) .
C1S Cl1S 1.730(15) .
C1S Cl2S 1.750(15) .
C2S Cl4S 1.677(15) .
C2S Cl3S 1.726(16) .
Cl6 C3S 1.668(17) .
Cl5 C3S 1.776(17) .
