#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106324.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_7106324
loop_
_publ_author_name
'James J. Henkelis'
'Colin A. Kilner'
'Malcolm A. Halcrow'
_publ_section_title
;
 New Insights into the Aggregation of Silver Pyrazolides Using Sterically
 Hindered Bidentate Pyrazole Ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              5187
_journal_paper_doi               10.1039/c1cc00054c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C96 H112 Ag10 N24, 2 Cl'
_chemical_formula_sum            'C96 H112 Ag10 Cl2 N24'
_chemical_formula_weight         2751.70
_chemical_name_systematic
;
Octakis[3-{pyrid-2-yl}-5-tertbutylpyrazolyl]decasilver(I)
dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.925(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.170(2)
_cell_length_b                   17.8880(14)
_cell_length_c                   24.0804(18)
_cell_measurement_reflns_used    116871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.41
_cell_volume                     10645.5(14)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            116871
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.075
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.895
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12807
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0838
_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)+(0.1286P)²+454.9295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                9389
_reflns_number_total             12807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00054c.txt
_cod_data_source_block           jjh4_(compound_3)
_cod_original_cell_volume        10645.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.00924(3) 0.60872(4) 0.19480(3) 0.0290(2) Uani 1 1 d . . .
Ag2 Ag 0.08572(4) 0.48038(5) 0.25158(4) 0.0385(2) Uani 1 1 d . . .
Ag3 Ag 0.08314(3) 0.68571(4) 0.27600(3) 0.0305(2) Uani 1 1 d . . .
Ag4 Ag 0.07992(4) 0.88889(5) 0.30258(4) 0.0444(3) Uani 1 1 d . . .
Ag5 Ag -0.00407(3) 0.76168(4) 0.30706(3) 0.0300(2) Uani 1 1 d . . .
N6 N 0.0457(4) 0.5866(5) 0.1105(4) 0.0335(19) Uani 1 1 d . . .
C7 C 0.0778(5) 0.6323(7) 0.0864(5) 0.039(3) Uani 1 1 d . . .
H7 H 0.0832 0.6819 0.1003 0.047 Uiso 1 1 calc R . .
C8 C 0.1032(6) 0.6107(8) 0.0427(6) 0.052(3) Uani 1 1 d . . .
H8 H 0.1250 0.6448 0.0265 0.062 Uiso 1 1 calc R . .
C9 C 0.0958(7) 0.5361(9) 0.0230(6) 0.058(4) Uani 1 1 d . . .
H9 H 0.1127 0.5192 -0.0068 0.069 Uiso 1 1 calc R . .
C10 C 0.0640(6) 0.4885(8) 0.0470(6) 0.049(3) Uani 1 1 d . . .
H10 H 0.0586 0.4385 0.0337 0.059 Uiso 1 1 calc R . .
C11 C 0.0394(5) 0.5138(7) 0.0914(5) 0.036(2) Uani 1 1 d . . .
C12 C 0.0050(5) 0.4663(6) 0.1197(5) 0.032(2) Uani 1 1 d . . .
N13 N -0.0109(4) 0.4911(5) 0.1674(4) 0.0318(19) Uani 1 1 d . . .
N14 N -0.0447(4) 0.4382(5) 0.1840(4) 0.038(2) Uani 1 1 d . . .
C15 C -0.0486(5) 0.3790(6) 0.1469(6) 0.045(3) Uani 1 1 d D . .
C16 C -0.0172(6) 0.3951(7) 0.1056(6) 0.045(3) Uani 1 1 d . A .
H16 H -0.0121 0.3644 0.0748 0.054 Uiso 1 1 calc R . .
C17B C -0.0871(8) 0.3136(10) 0.1488(9) 0.055(9) Uiso 0.60 1 d PD A 1
C18B C -0.1428(7) 0.3331(16) 0.1169(12) 0.089(10) Uiso 0.60 1 d PD A 1
H18D H -0.1559 0.3779 0.1335 0.134 Uiso 0.60 1 calc PR A 1
H18E H -0.1675 0.2914 0.1192 0.134 Uiso 0.60 1 calc PR A 1
H18F H -0.1412 0.3428 0.0771 0.134 Uiso 0.60 1 calc PR A 1
C19B C -0.0906(11) 0.2943(15) 0.2108(8) 0.058(6) Uiso 0.60 1 d PD A 1
H19D H -0.1053 0.3372 0.2282 0.087 Uiso 0.60 1 calc PR A 1
H19E H -0.0544 0.2826 0.2321 0.087 Uiso 0.60 1 calc PR A 1
H19F H -0.1143 0.2510 0.2113 0.087 Uiso 0.60 1 calc PR A 1
C20B C -0.0647(12) 0.2445(10) 0.1245(12) 0.080(10) Uiso 0.60 1 d PD A 1
H20D H -0.0894 0.2024 0.1253 0.121 Uiso 0.60 1 calc PR A 1
H20E H -0.0291 0.2322 0.1471 0.121 Uiso 0.60 1 calc PR A 1
H20F H -0.0611 0.2543 0.0853 0.121 Uiso 0.60 1 calc PR A 1
C17A C -0.0793(12) 0.3080(13) 0.1579(14) 0.052(13) Uiso 0.40 1 d PD A 2
C18A C -0.1383(12) 0.331(2) 0.158(3) 0.15(3) Uiso 0.40 1 d PD A 2
H18A H -0.1540 0.3539 0.1217 0.219 Uiso 0.40 1 calc PR A 2
H18B H -0.1391 0.3671 0.1885 0.219 Uiso 0.40 1 calc PR A 2
H18C H -0.1594 0.2868 0.1641 0.219 Uiso 0.40 1 calc PR A 2
C19A C -0.059(3) 0.264(4) 0.2120(16) 0.17(4) Uiso 0.40 1 d PD A 2
H19A H -0.0582 0.2965 0.2448 0.253 Uiso 0.40 1 calc PR A 2
H19B H -0.0222 0.2456 0.2117 0.253 Uiso 0.40 1 calc PR A 2
H19C H -0.0830 0.2215 0.2141 0.253 Uiso 0.40 1 calc PR A 2
C20A C -0.0813(16) 0.2552(15) 0.1072(15) 0.057(10) Uiso 0.40 1 d PD A 2
H20A H -0.0908 0.2838 0.0720 0.085 Uiso 0.40 1 calc PR A 2
H20B H -0.1085 0.2163 0.1082 0.085 Uiso 0.40 1 calc PR A 2
H20C H -0.0457 0.2319 0.1091 0.085 Uiso 0.40 1 calc PR A 2
N21 N 0.1361(5) 0.4128(7) 0.1798(5) 0.050(3) Uani 1 1 d . . .
C22 C 0.1356(7) 0.3414(9) 0.1609(6) 0.054(3) Uani 1 1 d . . .
H22 H 0.1072 0.3096 0.1674 0.065 Uiso 1 1 calc R . .
C23 C 0.1747(7) 0.3115(8) 0.1325(6) 0.056(4) Uani 1 1 d . . .
H23 H 0.1720 0.2616 0.1189 0.068 Uiso 1 1 calc R . .
C24 C 0.2173(7) 0.3571(9) 0.1250(6) 0.058(4) Uani 1 1 d . . .
H24 H 0.2455 0.3380 0.1078 0.069 Uiso 1 1 calc R . .
C25 C 0.2182(6) 0.4320(9) 0.1430(6) 0.055(4) Uani 1 1 d . . .
H25 H 0.2463 0.4647 0.1370 0.066 Uiso 1 1 calc R . .
C26 C 0.1769(5) 0.4575(7) 0.1698(5) 0.041(3) Uani 1 1 d . . .
C27 C 0.1759(5) 0.5359(7) 0.1878(5) 0.038(3) Uani 1 1 d . . .
N28 N 0.1391(4) 0.5588(6) 0.2192(4) 0.034(2) Uani 1 1 d . . .
N29 N 0.1434(4) 0.6352(6) 0.2274(4) 0.039(2) Uani 1 1 d . . .
C30 C 0.1820(5) 0.6619(6) 0.2001(5) 0.041(3) Uani 1 1 d D B .
C31 C 0.2039(5) 0.5996(7) 0.1750(6) 0.044(3) Uani 1 1 d . . .
H31 H 0.2321 0.6010 0.1538 0.053 Uiso 1 1 calc R . .
C32 C 0.1995(5) 0.7430(7) 0.2000(5) 0.049(3) Uani 1 1 d D . .
C33A C 0.1778(13) 0.7793(15) 0.1435(9) 0.103(12) Uiso 0.60 1 d PD B 1
H33A H 0.1887 0.8320 0.1448 0.155 Uiso 0.60 1 calc PR B 1
H33B H 0.1382 0.7759 0.1354 0.155 Uiso 0.60 1 calc PR B 1
H33C H 0.1925 0.7536 0.1138 0.155 Uiso 0.60 1 calc PR B 1
C34A C 0.1792(10) 0.7882(12) 0.2461(9) 0.066(7) Uiso 0.60 1 d PD B 1
H34A H 0.1903 0.8405 0.2442 0.099 Uiso 0.60 1 calc PR B 1
H34B H 0.1948 0.7676 0.2833 0.099 Uiso 0.60 1 calc PR B 1
H34C H 0.1397 0.7853 0.2401 0.099 Uiso 0.60 1 calc PR B 1
C35A C 0.2613(6) 0.7474(14) 0.2128(12) 0.077(8) Uiso 0.60 1 d PD B 1
H35A H 0.2726 0.7999 0.2132 0.116 Uiso 0.60 1 calc PR B 1
H35B H 0.2758 0.7203 0.1836 0.116 Uiso 0.60 1 calc PR B 1
H35C H 0.2751 0.7249 0.2498 0.116 Uiso 0.60 1 calc PR B 1
C33B C 0.228(2) 0.756(2) 0.1504(17) 0.13(3) Uiso 0.40 1 d PD B 2
H33D H 0.2397 0.8082 0.1502 0.202 Uiso 0.40 1 calc PR B 2
H33E H 0.2031 0.7448 0.1149 0.202 Uiso 0.40 1 calc PR B 2
H33F H 0.2597 0.7231 0.1541 0.202 Uiso 0.40 1 calc PR B 2
C34B C 0.1511(12) 0.7940(14) 0.1948(19) 0.082(14) Uiso 0.40 1 d PD B 2
H34D H 0.1628 0.8461 0.1937 0.123 Uiso 0.40 1 calc PR B 2
H34E H 0.1335 0.7868 0.2274 0.123 Uiso 0.40 1 calc PR B 2
H34F H 0.1254 0.7823 0.1599 0.123 Uiso 0.40 1 calc PR B 2
C35B C 0.2391(17) 0.760(2) 0.2547(15) 0.14(3) Uiso 0.40 1 d PD B 2
H35D H 0.2515 0.8116 0.2543 0.205 Uiso 0.40 1 calc PR B 2
H35E H 0.2702 0.7259 0.2581 0.205 Uiso 0.40 1 calc PR B 2
H35F H 0.2211 0.7522 0.2870 0.205 Uiso 0.40 1 calc PR B 2
N36 N 0.1058(5) 0.9553(6) 0.4010(5) 0.046(3) Uani 1 1 d . . .
C37 C 0.0964(7) 1.0239(8) 0.4182(7) 0.061(4) Uani 1 1 d . . .
H37 H 0.0777 1.0580 0.3911 0.073 Uiso 1 1 calc R . .
C38 C 0.1122(7) 1.0486(9) 0.4735(8) 0.066(4) Uani 1 1 d . . .
H38 H 0.1040 1.0980 0.4839 0.079 Uiso 1 1 calc R . .
C39 C 0.1403(7) 0.9996(10) 0.5134(7) 0.066(4) Uani 1 1 d . . .
H39 H 0.1520 1.0148 0.5516 0.079 Uiso 1 1 calc R . .
C40 C 0.1509(6) 0.9273(8) 0.4962(6) 0.051(3) Uani 1 1 d . . .
H40 H 0.1700 0.8927 0.5226 0.061 Uiso 1 1 calc R . .
C41 C 0.1331(5) 0.9063(7) 0.4395(5) 0.039(3) Uani 1 1 d . . .
C42 C 0.1395(5) 0.8296(6) 0.4205(5) 0.035(2) Uani 1 1 d . . .
N43 N 0.1185(4) 0.8089(5) 0.3664(4) 0.036(2) Uani 1 1 d . . .
N44 N 0.1272(4) 0.7346(6) 0.3597(4) 0.040(2) Uani 1 1 d . . .
C45 C 0.1574(5) 0.7076(7) 0.4091(5) 0.036(2) Uani 1 1 d . . .
C46 C 0.1666(5) 0.7670(7) 0.4484(5) 0.036(2) Uani 1 1 d . . .
H46 H 0.1869 0.7653 0.4859 0.043 Uiso 1 1 calc R . .
C47 C 0.1771(5) 0.6275(7) 0.4143(5) 0.041(3) Uani 1 1 d . . .
C48 C 0.1302(6) 0.5729(7) 0.3924(6) 0.055(4) Uani 1 1 d . . .
H48A H 0.1018 0.5788 0.4147 0.082 Uiso 1 1 calc R . .
H48B H 0.1438 0.5214 0.3959 0.082 Uiso 1 1 calc R . .
H48C H 0.1154 0.5838 0.3526 0.082 Uiso 1 1 calc R . .
C49 C 0.2230(6) 0.6165(8) 0.3796(6) 0.052(3) Uani 1 1 d . . .
H49A H 0.2092 0.6288 0.3398 0.078 Uiso 1 1 calc R . .
H49B H 0.2352 0.5644 0.3825 0.078 Uiso 1 1 calc R . .
H49C H 0.2535 0.6495 0.3946 0.078 Uiso 1 1 calc R . .
C50 C 0.1997(6) 0.6097(8) 0.4774(6) 0.047(3) Uani 1 1 d . . .
H50A H 0.2301 0.6431 0.4915 0.071 Uiso 1 1 calc R . .
H50B H 0.2122 0.5577 0.4810 0.071 Uiso 1 1 calc R . .
H50C H 0.1712 0.6169 0.4995 0.071 Uiso 1 1 calc R . .
N51 N 0.0075(4) 0.7843(5) 0.4092(4) 0.034(2) Uani 1 1 d . . .
C52 C 0.0313(5) 0.7403(7) 0.4521(5) 0.038(3) Uani 1 1 d . . .
H52 H 0.0414 0.6911 0.4435 0.046 Uiso 1 1 calc R . .
C53 C 0.0420(6) 0.7628(8) 0.5081(5) 0.046(3) Uani 1 1 d . . .
H53 H 0.0592 0.7299 0.5369 0.055 Uiso 1 1 calc R . .
C54 C 0.0270(6) 0.8342(8) 0.5213(5) 0.050(3) Uani 1 1 d . . .
H54 H 0.0325 0.8506 0.5595 0.060 Uiso 1 1 calc R . .
C55 C 0.0037(6) 0.8815(8) 0.4774(5) 0.048(3) Uani 1 1 d . . .
H55 H -0.0051 0.9316 0.4852 0.057 Uiso 1 1 calc R . .
C56 C -0.0069(5) 0.8544(7) 0.4211(5) 0.036(2) Uani 1 1 d . . .
C57 C -0.0323(5) 0.9022(6) 0.3737(5) 0.035(2) Uani 1 1 d . . .
N58 N -0.0319(4) 0.8775(5) 0.3203(4) 0.036(2) Uani 1 1 d . . .
N59 N -0.0606(5) 0.9285(5) 0.2835(5) 0.046(3) Uani 1 1 d . . .
C60 C -0.0782(6) 0.9864(6) 0.3131(5) 0.051(4) Uani 1 1 d D . .
C61 C -0.0593(6) 0.9715(7) 0.3718(6) 0.050(3) Uani 1 1 d . C .
H61 H -0.0640 1.0017 0.4030 0.060 Uiso 1 1 calc R . .
C62A C -0.1208(7) 1.0453(9) 0.2893(7) 0.039(4) Uiso 0.60 1 d PD C 1
C63A C -0.1139(10) 1.0666(13) 0.2301(7) 0.063(7) Uiso 0.60 1 d PD C 1
H63A H -0.1186 1.0222 0.2059 0.094 Uiso 0.60 1 calc PR C 1
H63B H -0.0775 1.0872 0.2316 0.094 Uiso 0.60 1 calc PR C 1
H63C H -0.1409 1.1043 0.2147 0.094 Uiso 0.60 1 calc PR C 1
C64A C -0.1779(7) 1.0127(16) 0.2850(12) 0.093(11) Uiso 0.60 1 d PD C 1
H64A H -0.1818 0.9686 0.2604 0.140 Uiso 0.60 1 calc PR C 1
H64B H -0.2048 1.0504 0.2690 0.140 Uiso 0.60 1 calc PR C 1
H64C H -0.1835 0.9984 0.3227 0.140 Uiso 0.60 1 calc PR C 1
C65A C -0.1158(10) 1.1124(10) 0.3276(9) 0.052(6) Uiso 0.60 1 d PD C 1
H65A H -0.1202 1.0969 0.3655 0.078 Uiso 0.60 1 calc PR C 1
H65B H -0.1439 1.1489 0.3125 0.078 Uiso 0.60 1 calc PR C 1
H65C H -0.0801 1.1352 0.3297 0.078 Uiso 0.60 1 calc PR C 1
C62B C -0.0991(10) 1.0563(11) 0.2796(9) 0.052(8) Uiso 0.40 1 d PD C 2
C63B C -0.0618(17) 1.078(2) 0.2395(15) 0.098(17) Uiso 0.40 1 d PD C 2
H63D H -0.0587 1.0357 0.2142 0.147 Uiso 0.40 1 calc PR C 2
H63E H -0.0259 1.0901 0.2613 0.147 Uiso 0.40 1 calc PR C 2
H63F H -0.0766 1.1213 0.2170 0.147 Uiso 0.40 1 calc PR C 2
C65B C -0.1009(15) 1.1205(11) 0.3202(13) 0.048(9) Uiso 0.40 1 d PD C 2
H65D H -0.1248 1.1076 0.3465 0.071 Uiso 0.40 1 calc PR C 2
H65E H -0.1146 1.1654 0.2989 0.071 Uiso 0.40 1 calc PR C 2
H65F H -0.0643 1.1302 0.3416 0.071 Uiso 0.40 1 calc PR C 2
C64B C -0.1553(12) 1.040(2) 0.2462(16) 0.105(18) Uiso 0.40 1 d PD C 2
H64D H -0.1534 0.9988 0.2198 0.157 Uiso 0.40 1 calc PR C 2
H64E H -0.1697 1.0846 0.2250 0.157 Uiso 0.40 1 calc PR C 2
H64F H -0.1792 1.0258 0.2722 0.157 Uiso 0.40 1 calc PR C 2
Cl1S Cl 0.245(4) 0.288(6) 0.518(4) 0.10(3) Uiso 0.10 1 d P . 1
Cl2S Cl 0.224(6) 0.284(8) 0.508(7) 0.15(5) Uiso 0.10 1 d P . 2
Cl5S Cl 0.252(4) 0.114(6) 0.499(5) 0.15(3) Uiso 0.10 1 d P D 5
Cl3S Cl 0.231(3) 0.161(5) 0.474(4) 0.11(2) Uiso 0.10 1 d P E 3
Cl4S Cl 0.228(3) 0.163(5) 0.504(4) 0.11(2) Uiso 0.10 1 d P F 4
Cl6S Cl 0.241(3) 0.090(5) 0.459(3) 0.12(2) Uiso 0.10 1 d P G 6
Cl7S Cl 0.257(5) 0.226(5) 0.505(5) 0.11(3) Uiso 0.10 1 d P . 7
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'
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
N13 Ag1 N6 72.5(3) . . ?
N14 Ag2 N28 153.1(4) 2 . ?
N14 Ag2 N21 132.1(4) 2 . ?
N28 Ag2 N21 69.8(4) . . ?
N29 Ag3 N44 110.3(4) . . ?
N59 Ag4 N43 151.5(4) 2 . ?
N59 Ag4 N36 133.9(4) 2 . ?
N43 Ag4 N36 70.1(4) . . ?
N58 Ag5 N51 71.6(3) . . ?
C7 N6 C11 117.9(10) . . ?
C7 N6 Ag1 127.9(8) . . ?
C11 N6 Ag1 113.3(7) . . ?
N6 C7 C8 123.8(12) . . ?
C7 C8 C9 117.7(13) . . ?
C10 C9 C8 119.7(13) . . ?
C9 C10 C11 119.8(13) . . ?
N6 C11 C10 121.1(11) . . ?
N6 C11 C12 115.6(10) . . ?
C10 C11 C12 123.4(11) . . ?
N13 C12 C16 109.4(10) . . ?
N13 C12 C11 119.8(10) . . ?
C16 C12 C11 130.7(10) . . ?
C12 N13 N14 108.4(8) . . ?
C12 N13 Ag1 118.0(7) . . ?
N14 N13 Ag1 132.7(7) . . ?
C15 N14 N13 108.2(9) . . ?
C15 N14 Ag2 138.6(8) . 2 ?
N13 N14 Ag2 111.9(6) . 2 ?
N14 C15 C16 108.6(9) . . ?
N14 C15 C17B 122.6(13) . . ?
C16 C15 C17B 128.4(12) . . ?
N14 C15 C17A 120.0(14) . . ?
C16 C15 C17A 131.2(13) . . ?
C12 C16 C15 105.3(10) . . ?
C18B C17B C20B 111.6(15) . . ?
C18B C17B C15 109.9(13) . . ?
C20B C17B C15 109.2(14) . . ?
C18B C17B C19B 109.0(14) . . ?
C20B C17B C19B 106.5(14) . . ?
C15 C17B C19B 110.6(17) . . ?
C19A C17A C15 118(4) . . ?
C19A C17A C20A 108.4(17) . . ?
C15 C17A C20A 108.2(16) . . ?
C19A C17A C18A 107.8(17) . . ?
C15 C17A C18A 107.2(15) . . ?
C20A C17A C18A 106.3(17) . . ?
C22 N21 C26 117.0(12) . . ?
C22 N21 Ag2 132.8(10) . . ?
C26 N21 Ag2 108.8(8) . . ?
N21 C22 C23 124.0(15) . . ?
C24 C23 C22 118.0(14) . . ?
C23 C24 C25 119.2(14) . . ?
C26 C25 C24 118.7(15) . . ?
N21 C26 C25 122.9(13) . . ?
N21 C26 C27 116.9(11) . . ?
C25 C26 C27 120.1(12) . . ?
N28 C27 C31 107.4(11) . . ?
N28 C27 C26 120.1(11) . . ?
C31 C27 C26 132.3(11) . . ?
C27 N28 N29 109.4(9) . . ?
C27 N28 Ag2 122.2(8) . . ?
N29 N28 Ag2 128.4(7) . . ?
C30 N29 N28 108.8(9) . . ?
C30 N29 Ag3 135.9(8) . . ?
N28 N29 Ag3 115.2(7) . . ?
N29 C30 C31 107.4(10) . . ?
N29 C30 C32 124.8(10) . . ?
C31 C30 C32 127.7(10) . . ?
C27 C31 C30 106.9(10) . . ?
C33A C32 C30 110.9(12) . . ?
C33A C32 C35A 109.8(13) . . ?
C30 C32 C35A 109.5(11) . . ?
C33A C32 C34A 108.1(13) . . ?
C30 C32 C34A 111.5(11) . . ?
C35A C32 C34A 107.0(12) . . ?
C34B C32 C30 110.4(13) . . ?
C34B C32 C35B 109.9(15) . . ?
C30 C32 C35B 109.2(14) . . ?
C34B C32 C33B 109.7(14) . . ?
C30 C32 C33B 109.0(14) . . ?
C35B C32 C33B 108.7(14) . . ?
C37 N36 C41 118.6(12) . . ?
C37 N36 Ag4 132.1(10) . . ?
C41 N36 Ag4 109.3(8) . . ?
N36 C37 C38 123.8(15) . . ?
C37 C38 C39 118.5(15) . . ?
C38 C39 C40 118.6(15) . . ?
C39 C40 C41 119.5(14) . . ?
N36 C41 C40 121.0(12) . . ?
N36 C41 C42 117.4(11) . . ?
C40 C41 C42 121.4(12) . . ?
N43 C42 C46 107.7(10) . . ?
N43 C42 C41 120.6(10) . . ?
C46 C42 C41 131.7(11) . . ?
C42 N43 N44 109.7(9) . . ?
C42 N43 Ag4 122.3(8) . . ?
N44 N43 Ag4 128.0(7) . . ?
N43 N44 C45 108.5(10) . . ?
N43 N44 Ag3 114.6(7) . . ?
C45 N44 Ag3 136.6(8) . . ?
N44 C45 C46 108.0(10) . . ?
N44 C45 C47 121.7(10) . . ?
C46 C45 C47 130.3(10) . . ?
C42 C46 C45 106.0(10) . . ?
C45 C47 C48 110.7(11) . . ?
C45 C47 C50 109.3(10) . . ?
C48 C47 C50 108.7(11) . . ?
C45 C47 C49 109.7(10) . . ?
C48 C47 C49 109.4(12) . . ?
C50 C47 C49 109.0(11) . . ?
C52 N51 C56 118.5(10) . . ?
C52 N51 Ag5 128.6(8) . . ?
C56 N51 Ag5 112.4(7) . . ?
N51 C52 C53 123.7(12) . . ?
C52 C53 C54 118.7(12) . . ?
C53 C54 C55 118.6(12) . . ?
C54 C55 C56 119.6(12) . . ?
N51 C56 C55 120.8(11) . . ?
N51 C56 C57 117.9(9) . . ?
C55 C56 C57 121.3(11) . . ?
N58 C57 C61 110.2(10) . . ?
N58 C57 C56 117.8(10) . . ?
C61 C57 C56 132.1(11) . . ?
C57 N58 N59 107.3(9) . . ?
C57 N58 Ag5 119.6(7) . . ?
N59 N58 Ag5 131.6(8) . . ?
N58 N59 C60 110.3(10) . . ?
N58 N59 Ag4 113.4(7) . 2 ?
C60 N59 Ag4 135.1(8) . 2 ?
N59 C60 C61 107.0(9) . . ?
N59 C60 C62B 117.1(13) . . ?
C61 C60 C62B 133.9(12) . . ?
N59 C60 C62A 126.4(11) . . ?
C61 C60 C62A 125.1(11) . . ?
C57 C61 C60 105.3(10) . . ?
C65A C62A C63A 111.3(13) . . ?
C65A C62A C64A 108.2(13) . . ?
C63A C62A C64A 107.8(13) . . ?
C65A C62A C60 110.3(12) . . ?
C63A C62A C60 109.0(12) . . ?
C64A C62A C60 110.2(13) . . ?
C65B C62B C64B 110.6(15) . . ?
C65B C62B C63B 108.4(15) . . ?
C64B C62B C63B 109.8(15) . . ?
C65B C62B C60 109.2(14) . . ?
C64B C62B C60 108.4(15) . . ?
C63B C62B C60 110.4(15) . . ?
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 N13 2.234(8) . ?
Ag1 N6 2.414(9) . ?
Ag2 N14 2.156(10) 2 ?
Ag2 N28 2.186(9) . ?
Ag2 N21 2.625(12) . ?
Ag3 N29 2.272(10) . ?
Ag3 N44 2.283(10) . ?
Ag4 N59 2.157(11) 2 ?
Ag4 N43 2.188(10) . ?
Ag4 N36 2.621(11) . ?
Ag5 N58 2.229(9) . ?
Ag5 N51 2.454(9) . ?
Ag1 Ag5 2.7393(11) 2 ?
Ag1 Ag1 2.7844(15) 2 ?
Ag1 Ag3 2.7931(11) . ?
Ag1 Ag3 2.9012(11) 2 ?
Ag1 Ag2 3.1380(12) . ?
Ag2 Ag2 4.3012(18) 2 ?
Ag2 Ag3 3.7223(12) . ?
Ag3 Ag4 3.6939(12) . ?
Ag3 Ag5 2.8011(11) . ?
Ag3 Ag5 2.8807(11) 2 ?
Ag4 Ag4 4.3285(20) 2 ?
Ag4 Ag5 3.1218(13) . ?
Ag5 Ag5 2.7940(15) 2 ?
N6 C7 1.354(15) . ?
N6 C11 1.381(15) . ?
C7 C8 1.387(19) . ?
C8 C9 1.42(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.409(16) . ?
C11 C12 1.469(16) . ?
C12 N13 1.360(14) . ?
C12 C16 1.406(16) . ?
N13 N14 1.381(13) . ?
N14 C15 1.377(14) . ?
C15 C16 1.413(18) . ?
C15 C17B 1.525(16) . ?
C15 C17A 1.535(18) . ?
C17B C18B 1.508(17) . ?
C17B C20B 1.521(16) . ?
C17B C19B 1.551(17) . ?
C17A C19A 1.525(19) . ?
C17A C20A 1.537(18) . ?
C17A C18A 1.542(19) . ?
N21 C22 1.355(19) . ?
N21 C26 1.358(18) . ?
C22 C23 1.41(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.41(2) . ?
C25 C26 1.400(17) . ?
C26 C27 1.470(18) . ?
C27 N28 1.365(14) . ?
C27 C31 1.405(18) . ?
N28 N29 1.382(14) . ?
N29 C30 1.360(15) . ?
C30 C31 1.426(18) . ?
C30 C32 1.517(15) . ?
C32 C34B 1.509(16) . ?
C32 C33A 1.513(15) . ?
C32 C35B 1.523(16) . ?
C32 C33B 1.526(16) . ?
C32 C35A 1.528(15) . ?
C32 C34A 1.535(15) . ?
N36 C37 1.332(17) . ?
N36 C41 1.362(16) . ?
C37 C38 1.39(2) . ?
C38 C39 1.39(2) . ?
C39 C40 1.40(2) . ?
C40 C41 1.405(18) . ?
C41 C42 1.465(17) . ?
C42 N43 1.361(15) . ?
C42 C46 1.412(16) . ?
N43 N44 1.361(14) . ?
N44 C45 1.372(15) . ?
C45 C46 1.413(17) . ?
C45 C47 1.514(17) . ?
C47 C48 1.545(18) . ?
C47 C50 1.550(17) . ?
C47 C49 1.564(19) . ?
N51 C52 1.346(14) . ?
N51 C56 1.352(15) . ?
C52 C53 1.384(18) . ?
C53 C54 1.39(2) . ?
C54 C55 1.393(19) . ?
C55 C56 1.416(16) . ?
C56 C57 1.472(16) . ?
C57 N58 1.361(15) . ?
C57 C61 1.412(16) . ?
N58 N59 1.376(13) . ?
N59 C60 1.378(15) . ?
C60 C61 1.429(18) . ?
C60 C62B 1.526(17) . ?
C60 C62A 1.535(14) . ?
C62A C65A 1.505(15) . ?
C62A C63A 1.517(15) . ?
C62A C64A 1.535(16) . ?
C62B C65B 1.515(17) . ?
C62B C64B 1.517(17) . ?
C62B C63B 1.521(17) . ?
