#------------------------------------------------------------------------------
#$Date: 2019-11-06 04:25:50 +0100 (Wed 06 de Nov de 2019) $
#$Revision: 223398 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/18/7701812.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_7701812
loop_
_publ_author_name
'Capel Berdiell, Izar'
'Farmiloe, Sarah E.'
'Kulmaczewski, Rafal'
'Halcrow, Malcolm'
_publ_section_title
;
 Molecular Squares, Coordination Polymers and Mononuclear Complexes
 Supported by 2,4-Dipyrazolyl-6H-1,3,5-triazine and
 4,6-Dipyrazolylpyrimidine Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04003J
_journal_year                    2019
_chemical_formula_moiety
'C52 H60 Ag4 N28, 4(Cl O4), 3.2(C H3 N O2), 1.2(H2 O)'
_chemical_formula_sum            'C55.2 H72 Ag4 Cl4 N31.2 O23.6'
_chemical_formula_weight         2123.52
_chemical_name_systematic
'Tetrakis-[2,4-di(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine]-tetrasilver(I) tetraperchlorate hydrate nitromethane solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-08
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.315(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8911(9)
_cell_length_b                   27.7398(10)
_cell_length_c                   15.8143(7)
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.21
_cell_volume                     8749.3(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31510
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4266
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0742
_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)+(0.0978P)²+86.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                6979
_reflns_number_total             10539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04003j2.cif
_cod_data_source_block           sf-16
_cod_original_cell_volume        8749.3(6)
_cod_original_formula_sum        'C55.20 H72 Ag4 Cl4 N31.20 O23.60'
_cod_database_code               7701812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54A-N55A = C58A-N59A = C58B-N59B
 1.45 with sigma of 0.02
 N55A-O56A = N55A-O57A = N59A-O60A = N59A-O61A = N59B-O60B = N59B-O61B
 1.22 with sigma of 0.02
 O56A-O57A = O60A-O61A = O60B-O61B
 2.09 with sigma of 0.02
 C54A-O56A = C54A-O57A = C58A-O60A = C58A-O61A = C58B-O60B = C58B-O61B
 2.3 with sigma of 0.02
 C62A-N63A = C62B-N63B = C62C-N63C
 1.45 with sigma of 0.02
 N63A-O64A = N63A-O65A = N63B-O64B = N63B-O65B = N63C-O64C = N63C-O65C
 1.22 with sigma of 0.02
 O64A-O65A = O64B-O65B = O64C-O65C
 2.09 with sigma of 0.02
 C62A-O64A = C62A-O65A = C62B-O64B = C62B-O65B = C62C-O64C = C62C-O65C
 2.3 with sigma of 0.02
 O53-O65B_$1
 -2.8 with sigma of 0.02
3. Others
 Fixed Sof: C54A(0.4) H54A(0.4) H54B(0.4) H54C(0.4) N55A(0.4) O56A(0.4)
 O57A(0.4) O57B(0.6) C58A(0.25) H58A(0.25) H58B(0.25) H58C(0.25) N59A(0.25)
 O60A(0.25) O61A(0.25) C58B(0.25) H58D(0.25) H58E(0.25) H58F(0.25) N59B(0.25)
 O60B(0.25) O61B(0.25) C62A(0.25) H62A(0.25) H62B(0.25) H62C(0.25) N63A(0.25)
 O64A(0.25) O65A(0.25) C62B(0.25) H62D(0.25) H62E(0.25) H62F(0.25) N63B(0.25)
 O64B(0.25) O65B(0.25) C62C(0.2) H62G(0.2) H62H(0.2) H62I(0.2) N63C(0.2)
 O64C(0.2) O65C(0.2)
4.a Me refined with riding coordinates:
 C54A(H54A,H54B,H54C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C62A(H62A,
 H62B,H62C), C62B(H62D,H62E,H62F), C62C(H62G,H62H,H62I)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C19(H19), C24(H24), C32(H32), C39(H39)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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 0.39558(3) 0.648330(18) 0.53245(3) 0.02888(16) Uani 1 1 d . . .
Ag2 Ag 0.73618(3) 0.662677(19) 0.62497(4) 0.03116(16) Uani 1 1 d . . .
N3 N 0.5040(3) 0.63085(19) 0.5067(4) 0.0261(12) Uani 1 1 d . . .
C4 C 0.5614(4) 0.6546(2) 0.5369(5) 0.0296(15) Uani 1 1 d . . .
H4 H 0.5604 0.6839 0.5673 0.036 Uiso 1 1 calc R . .
N5 N 0.6202(3) 0.64108(19) 0.5284(4) 0.0264(12) Uani 1 1 d . . .
C6 C 0.6175(3) 0.5996(2) 0.4846(4) 0.0218(13) Uani 1 1 d . . .
N7 N 0.5639(3) 0.57162(17) 0.4522(3) 0.0194(10) Uani 1 1 d . . .
C8 C 0.5086(3) 0.5892(2) 0.4665(4) 0.0219(13) Uani 1 1 d . . .
N9 N 0.4500(3) 0.56190(18) 0.4402(3) 0.0199(10) Uani 1 1 d . . .
N10 N 0.3941(3) 0.57759(19) 0.4627(4) 0.0240(11) Uani 1 1 d . . .
C11 C 0.3479(3) 0.5446(2) 0.4312(4) 0.0223(13) Uani 1 1 d . . .
C12 C 0.3715(3) 0.5081(2) 0.3867(4) 0.0248(14) Uani 1 1 d . . .
H12 H 0.3472 0.4808 0.3578 0.030 Uiso 1 1 calc R . .
C13 C 0.4365(3) 0.5195(2) 0.3928(4) 0.0237(13) Uani 1 1 d . . .
C14 C 0.2793(3) 0.5495(2) 0.4426(5) 0.0315(15) Uani 1 1 d . . .
H14A H 0.2828 0.5660 0.4986 0.047 Uiso 1 1 calc R . .
H14B H 0.2599 0.5174 0.4435 0.047 Uiso 1 1 calc R . .
H14C H 0.2505 0.5682 0.3933 0.047 Uiso 1 1 calc R . .
C15 C 0.4834(3) 0.4931(2) 0.3557(4) 0.0274(14) Uani 1 1 d . . .
H15A H 0.4961 0.5136 0.3129 0.041 Uiso 1 1 calc R . .
H15B H 0.4616 0.4638 0.3260 0.041 Uiso 1 1 calc R . .
H15C H 0.5236 0.4843 0.4036 0.041 Uiso 1 1 calc R . .
N16 N 0.6788(3) 0.58498(19) 0.4731(3) 0.0223(11) Uani 1 1 d . . .
N17 N 0.7367(3) 0.6069(2) 0.5234(4) 0.0288(12) Uani 1 1 d . . .
C18 C 0.7852(4) 0.5891(3) 0.4955(5) 0.0345(16) Uani 1 1 d . . .
C19 C 0.7598(4) 0.5553(3) 0.4275(5) 0.0334(16) Uani 1 1 d . . .
H19 H 0.7852 0.5377 0.3971 0.040 Uiso 1 1 calc R . .
C20 C 0.6928(3) 0.5522(2) 0.4132(4) 0.0265(14) Uani 1 1 d . . .
C21 C 0.8563(4) 0.6053(3) 0.5381(7) 0.055(2) Uani 1 1 d . . .
H21A H 0.8697 0.6275 0.4983 0.083 Uiso 1 1 calc R . .
H21B H 0.8860 0.5772 0.5497 0.083 Uiso 1 1 calc R . .
H21C H 0.8593 0.6217 0.5940 0.083 Uiso 1 1 calc R . .
C22 C 0.6426(4) 0.5225(3) 0.3489(5) 0.0339(16) Uani 1 1 d . . .
H22A H 0.6639 0.5061 0.3094 0.051 Uiso 1 1 calc R . .
H22B H 0.6063 0.5432 0.3140 0.051 Uiso 1 1 calc R . .
H22C H 0.6243 0.4984 0.3807 0.051 Uiso 1 1 calc R . .
N23 N 0.3399(3) 0.6891(2) 0.6258(4) 0.0323(13) Uani 1 1 d . . .
C24 C 0.3246(4) 0.6700(3) 0.6943(5) 0.0331(16) Uani 1 1 d . . .
H24 H 0.3362 0.6372 0.7078 0.040 Uiso 1 1 calc R . .
N25 N 0.2946(3) 0.6929(2) 0.7451(4) 0.0321(13) Uani 1 1 d . . .
C26 C 0.2774(3) 0.7383(2) 0.7212(4) 0.0267(14) Uani 1 1 d . . .
N27 N 0.2895(3) 0.7618(2) 0.6540(4) 0.0268(12) Uani 1 1 d . . .
C28 C 0.3216(3) 0.7349(2) 0.6094(4) 0.0257(14) Uani 1 1 d . . .
N29 N 0.3388(3) 0.7559(2) 0.5385(4) 0.0269(12) Uani 1 1 d . . .
N30 N 0.3696(3) 0.7271(2) 0.4915(4) 0.0298(13) Uani 1 1 d . . .
C31 C 0.3827(4) 0.7557(3) 0.4317(5) 0.0314(16) Uani 1 1 d . . .
C32 C 0.3595(4) 0.8028(3) 0.4383(5) 0.0364(17) Uani 1 1 d . . .
H32 H 0.3624 0.8296 0.4021 0.044 Uiso 1 1 calc R . .
C33 C 0.3323(4) 0.8027(2) 0.5060(5) 0.0308(15) Uani 1 1 d . . .
C34 C 0.4199(4) 0.7367(3) 0.3702(5) 0.0388(18) Uani 1 1 d . . .
H34A H 0.4669 0.7468 0.3914 0.058 Uiso 1 1 calc R . .
H34B H 0.3993 0.7494 0.3104 0.058 Uiso 1 1 calc R . .
H34C H 0.4175 0.7014 0.3687 0.058 Uiso 1 1 calc R . .
C35 C 0.3026(5) 0.8434(3) 0.5427(6) 0.042(2) Uani 1 1 d . . .
H35A H 0.3032 0.8726 0.5080 0.064 Uiso 1 1 calc R . .
H35B H 0.3287 0.8489 0.6045 0.064 Uiso 1 1 calc R . .
H35C H 0.2562 0.8355 0.5396 0.064 Uiso 1 1 calc R . .
N36 N 0.2429(3) 0.76251(19) 0.7716(3) 0.0259(12) Uani 1 1 d . . .
N37 N 0.2217(3) 0.7360(2) 0.8329(4) 0.0290(12) Uani 1 1 d . . .
C38 C 0.1892(4) 0.7666(3) 0.8687(4) 0.0304(15) Uani 1 1 d . . .
C39 C 0.1897(4) 0.8137(2) 0.8341(5) 0.0308(15) Uani 1 1 d . . .
H39 H 0.1705 0.8417 0.8509 0.037 Uiso 1 1 calc R . .
C40 C 0.2229(3) 0.8109(2) 0.7725(4) 0.0269(14) Uani 1 1 d . . .
C41 C 0.1574(4) 0.7494(3) 0.9369(5) 0.0391(18) Uani 1 1 d . . .
H41A H 0.1687 0.7154 0.9505 0.059 Uiso 1 1 calc R . .
H41B H 0.1086 0.7529 0.9137 0.059 Uiso 1 1 calc R . .
H41C H 0.1741 0.7687 0.9909 0.059 Uiso 1 1 calc R . .
C42 C 0.2357(4) 0.8499(3) 0.7156(5) 0.0400(18) Uani 1 1 d . . .
H42A H 0.2208 0.8808 0.7334 0.060 Uiso 1 1 calc R . .
H42B H 0.2109 0.8433 0.6536 0.060 Uiso 1 1 calc R . .
H42C H 0.2838 0.8515 0.7221 0.060 Uiso 1 1 calc R . .
Cl43 Cl 0.5000 0.63634(11) 0.7500 0.0417(6) Uani 1 2 d S . .
O44 O 0.4486(3) 0.6052(2) 0.6945(4) 0.0502(15) Uani 1 1 d . . .
O45 O 0.5271(4) 0.6657(3) 0.6968(4) 0.076(2) Uani 1 1 d . . .
Cl46 Cl 0.5000 0.64333(8) 0.2500 0.0253(5) Uani 1 2 d S . .
O47 O 0.4660(3) 0.6729(2) 0.1752(4) 0.0407(13) Uani 1 1 d . . .
O48 O 0.4515(3) 0.6135(2) 0.2739(3) 0.0436(14) Uani 1 1 d . . .
Cl49 Cl 0.78320(13) 0.56941(8) 0.78141(16) 0.0545(6) Uani 1 1 d . . .
O50 O 0.7959(5) 0.5202(3) 0.7716(6) 0.091(3) Uani 1 1 d . . .
O51 O 0.7817(4) 0.5786(3) 0.8687(4) 0.078(2) Uani 1 1 d . . .
O52 O 0.7189(4) 0.5809(2) 0.7198(5) 0.0642(18) Uani 1 1 d . . .
O53 O 0.8323(4) 0.5991(3) 0.7618(6) 0.089(3) Uani 1 1 d D . .
C54A C 0.0937(16) 0.5052(9) 0.3113(16) 0.090(9) Uiso 0.40 1 d PD A 1
H54A H 0.0583 0.4818 0.2841 0.135 Uiso 0.40 1 calc PR A 1
H54B H 0.0863 0.5182 0.3652 0.135 Uiso 0.40 1 calc PR A 1
H54C H 0.1374 0.4891 0.3264 0.135 Uiso 0.40 1 calc PR A 1
N55A N 0.0922(8) 0.5438(6) 0.2500(10) 0.044(4) Uiso 0.40 1 d PD A 1
O56A O 0.1309(8) 0.5759(5) 0.2700(11) 0.062(4) Uiso 0.40 1 d PD A 1
O57A O 0.0616(9) 0.5381(7) 0.1710(10) 0.084(6) Uiso 0.40 1 d PD A 1
O57B O 0.0843(7) 0.5829(5) 0.2160(9) 0.076(3) Uiso 0.60 1 d P B 2
C58A C 0.5227(14) 0.8434(8) 0.6008(19) 0.035(7) Uiso 0.25 1 d PD C 1
H58A H 0.5079 0.8516 0.6524 0.053 Uiso 0.25 1 calc PR C 1
H58B H 0.4834 0.8385 0.5491 0.053 Uiso 0.25 1 calc PR C 1
H58C H 0.5500 0.8697 0.5889 0.053 Uiso 0.25 1 calc PR C 1
N59A N 0.5623(13) 0.7993(8) 0.6187(16) 0.042(6) Uiso 0.25 1 d PD C 1
O60A O 0.5743(19) 0.7765(12) 0.564(2) 0.112(13) Uiso 0.25 1 d PD C 1
O61A O 0.581(2) 0.7844(15) 0.695(2) 0.102(13) Uiso 0.25 1 d PD C 1
C58B C 0.503(3) 0.807(4) 0.605(3) 0.20(4) Uiso 0.25 1 d PD D 2
H58D H 0.4790 0.8218 0.6420 0.303 Uiso 0.25 1 calc PR D 2
H58E H 0.4762 0.7812 0.5690 0.303 Uiso 0.25 1 calc PR D 2
H58F H 0.5131 0.8314 0.5653 0.303 Uiso 0.25 1 calc PR D 2
N59B N 0.5665(18) 0.7867(18) 0.661(2) 0.086(13) Uiso 0.25 1 d PD D 2
O60B O 0.6052(9) 0.7695(7) 0.6268(13) 0.033(4) Uiso 0.25 1 d PD D 2
O61B O 0.5727(19) 0.7847(15) 0.740(2) 0.104(12) Uiso 0.25 1 d PD D 2
C62A C 1.033(4) 0.6687(14) 0.793(2) 0.12(2) Uiso 0.25 1 d PD E 1
H62A H 1.0671 0.6891 0.7798 0.187 Uiso 0.25 1 calc PR E 1
H62B H 1.0531 0.6503 0.8470 0.187 Uiso 0.25 1 calc PR E 1
H62C H 0.9968 0.6890 0.8009 0.187 Uiso 0.25 1 calc PR E 1
N63A N 1.0059(16) 0.6359(9) 0.7200(15) 0.059(8) Uiso 0.25 1 d PD . 1
O64A O 1.0032(19) 0.6492(10) 0.6453(15) 0.056(11) Uiso 0.25 1 d PD . 1
O65A O 1.002(2) 0.5933(8) 0.734(2) 0.068(8) Uiso 0.25 1 d PD . 1
C62B C 0.9777(15) 0.6965(17) 0.742(3) 0.087(16) Uiso 0.25 1 d PD F 2
H62D H 0.9329 0.6820 0.7241 0.131 Uiso 0.25 1 calc PR F 2
H62E H 0.9766 0.7269 0.7098 0.131 Uiso 0.25 1 calc PR F 2
H62F H 0.9915 0.7029 0.8058 0.131 Uiso 0.25 1 calc PR F 2
N63B N 1.0255(14) 0.6634(12) 0.721(2) 0.060(8) Uiso 0.25 1 d PD . 2
O64B O 1.014(3) 0.649(2) 0.646(3) 0.15(4) Uiso 0.25 1 d PD G 2
O65B O 1.0825(14) 0.6665(13) 0.769(3) 0.120(14) Uiso 0.25 1 d PD . 2
C62C C 1.0478(15) 0.5623(9) 0.5443(19) 0.020(6) Uiso 0.20 1 d PD H 3
H62G H 1.0540 0.5332 0.5809 0.030 Uiso 0.20 1 calc PR H 3
H62H H 1.0902 0.5706 0.5330 0.030 Uiso 0.20 1 calc PR H 3
H62I H 1.0133 0.5564 0.4878 0.030 Uiso 0.20 1 calc PR H 3
N63C N 1.027(2) 0.6015(10) 0.590(2) 0.068(11) Uiso 0.20 1 d PD H 3
O64C O 1.009(2) 0.5928(14) 0.656(2) 0.109(15) Uiso 0.20 1 d PD H 3
O65C O 1.016(2) 0.6415(9) 0.557(3) 0.090(13) Uiso 0.20 1 d PD H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
N3 Ag1 O44 86.20(19) . .
N10 Ag1 N3 68.07(18) . .
N10 Ag1 N23 140.3(2) . .
N10 Ag1 N30 136.43(19) . .
N10 Ag1 O44 91.17(18) . .
N23 Ag1 N3 145.7(2) . .
N23 Ag1 O44 76.52(19) . .
N30 Ag1 N3 107.0(2) . .
N30 Ag1 N23 67.11(19) . .
N30 Ag1 O44 132.34(19) . .
N5 Ag2 O52 83.00(19) . .
N17 Ag2 N5 66.98(19) . .
N17 Ag2 N25 152.9(2) . 2_656
N17 Ag2 N37 139.3(2) . 2_656
N17 Ag2 O52 81.5(2) . .
N25 Ag2 N5 98.23(19) 2_656 .
N25 Ag2 O52 74.0(2) 2_656 .
N37 Ag2 N5 128.2(2) 2_656 .
N37 Ag2 N25 67.71(19) 2_656 2_656
N37 Ag2 O52 132.74(19) 2_656 .
C4 N3 Ag1 128.3(4) . .
C4 N3 C8 114.5(6) . .
C8 N3 Ag1 116.6(4) . .
N3 C4 H4 117.0 . .
N3 C4 N5 126.0(6) . .
N5 C4 H4 117.0 . .
C4 N5 Ag2 128.5(4) . .
C4 N5 C6 113.4(6) . .
C6 N5 Ag2 113.8(4) . .
N5 C6 N16 114.6(6) . .
N7 C6 N5 127.1(6) . .
N7 C6 N16 118.3(5) . .
C6 N7 C8 113.0(5) . .
N3 C8 N7 125.9(6) . .
N3 C8 N9 115.6(5) . .
N7 C8 N9 118.5(5) . .
N10 N9 C8 118.9(5) . .
C13 N9 C8 130.3(5) . .
C13 N9 N10 110.8(5) . .
N9 N10 Ag1 120.6(4) . .
C11 N10 Ag1 134.1(4) . .
C11 N10 N9 105.2(5) . .
N10 C11 C12 111.4(6) . .
N10 C11 C14 120.6(6) . .
C12 C11 C14 128.0(6) . .
C11 C12 H12 126.7 . .
C13 C12 C11 106.6(6) . .
C13 C12 H12 126.7 . .
N9 C13 C15 125.9(6) . .
C12 C13 N9 106.0(6) . .
C12 C13 C15 128.1(6) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N17 N16 C6 118.3(5) . .
N17 N16 C20 110.7(5) . .
C20 N16 C6 130.9(5) . .
N16 N17 Ag2 122.1(4) . .
C18 N17 Ag2 132.1(5) . .
C18 N17 N16 105.7(6) . .
N17 C18 C19 110.7(6) . .
N17 C18 C21 119.5(7) . .
C19 C18 C21 129.7(7) . .
C18 C19 H19 126.1 . .
C20 C19 C18 107.8(6) . .
C20 C19 H19 126.1 . .
N16 C20 C22 125.4(6) . .
C19 C20 N16 105.0(6) . .
C19 C20 C22 129.6(6) . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 N23 Ag1 126.1(4) . .
C24 N23 C28 114.5(6) . .
C28 N23 Ag1 119.4(4) . .
N23 C24 H24 117.3 . .
N25 C24 N23 125.4(6) . .
N25 C24 H24 117.3 . .
C24 N25 Ag2 129.1(5) . 2_656
C24 N25 C26 114.6(6) . .
C26 N25 Ag2 116.2(4) . 2_656
N25 C26 N27 126.1(6) . .
N25 C26 N36 115.7(6) . .
N27 C26 N36 118.2(6) . .
C26 N27 C28 113.0(5) . .
N23 C28 N27 126.3(6) . .
N23 C28 N29 115.2(6) . .
N27 C28 N29 118.5(6) . .
N30 N29 C28 117.6(5) . .
N30 N29 C33 110.6(5) . .
C33 N29 C28 131.7(5) . .
N29 N30 Ag1 120.6(4) . .
C31 N30 Ag1 133.7(4) . .
C31 N30 N29 105.4(5) . .
N30 C31 C32 110.9(6) . .
N30 C31 C34 120.3(6) . .
C32 C31 C34 128.8(7) . .
C31 C32 H32 126.6 . .
C33 C32 C31 106.9(7) . .
C33 C32 H32 126.6 . .
N29 C33 C35 124.9(6) . .
C32 C33 N29 106.2(6) . .
C32 C33 C35 128.9(7) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C26 N36 C40 132.1(6) . .
N37 N36 C26 118.0(5) . .
N37 N36 C40 109.9(5) . .
N36 N37 Ag2 120.6(4) . 2_656
C38 N37 Ag2 131.7(5) . 2_656
C38 N37 N36 105.8(5) . .
N37 C38 C39 111.3(6) . .
N37 C38 C41 120.0(6) . .
C39 C38 C41 128.7(6) . .
C38 C39 H39 126.5 . .
C40 C39 C38 106.9(6) . .
C40 C39 H39 126.5 . .
N36 C40 C42 125.6(6) . .
C39 C40 N36 106.1(6) . .
C39 C40 C42 128.2(6) . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O44 Cl43 O44 107.0(5) . 2_656
O45 Cl43 O44 110.4(4) . 2_656
O45 Cl43 O44 109.9(4) . .
O45 Cl43 O45 109.1(7) . 2_656
Cl43 O44 Ag1 109.0(3) . .
O47 Cl46 O47 110.7(5) . 2_655
O47 Cl46 O48 109.2(3) . .
O47 Cl46 O48 108.9(3) . 2_655
O48 Cl46 O48 110.0(5) 2_655 .
O50 Cl49 O51 110.0(5) . .
O50 Cl49 O52 107.9(5) . .
O50 Cl49 O53 111.5(6) . .
O51 Cl49 O52 109.5(5) . .
O51 Cl49 O53 109.6(5) . .
O53 Cl49 O52 108.3(5) . .
Cl49 O52 Ag2 107.4(3) . .
H54A C54A H54B 109.5 . .
H54A C54A H54C 109.5 . .
H54B C54A H54C 109.5 . .
N55A C54A H54A 109.5 . .
N55A C54A H54B 109.5 . .
N55A C54A H54C 109.5 . .
O56A N55A C54A 120.4(15) . .
O56A N55A O57A 118.3(15) . .
O57A N55A C54A 119.2(15) . .
H58A C58A H58B 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
N59A C58A H58A 109.5 . .
N59A C58A H58B 109.5 . .
N59A C58A H58C 109.5 . .
O60A N59A C58A 123.3(18) . .
O60A N59A O61A 118.3(19) . .
O61A N59A C58A 118.3(17) . .
H58D C58B H58E 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
N59B C58B H58D 109.5 . .
N59B C58B H58E 109.5 . .
N59B C58B H58F 109.5 . .
O60B N59B C58B 119.2(19) . .
O60B N59B O61B 124(2) . .
O61B N59B C58B 116.2(18) . .
H62A C62A H62B 109.5 . .
H62A C62A H62C 109.5 . .
H62B C62A H62C 109.5 . .
N63A C62A H62A 109.5 . .
N63A C62A H62B 109.5 . .
N63A C62A H62C 109.5 . .
O64A N63A C62A 118.5(19) . .
O65A N63A C62A 120.3(19) . .
O65A N63A O64A 118.7(18) . .
H62D C62B H62E 109.5 . .
H62D C62B H62F 109.5 . .
H62E C62B H62F 109.5 . .
N63B C62B H62D 109.5 . .
N63B C62B H62E 109.5 . .
N63B C62B H62F 109.5 . .
O64B N63B C62B 118(2) . .
O64B N63B O65B 121(2) . .
O65B N63B C62B 115.0(18) . .
H62G C62C H62H 109.5 . .
H62G C62C H62I 109.5 . .
H62H C62C H62I 109.5 . .
N63C C62C H62G 109.5 . .
N63C C62C H62H 109.5 . .
N63C C62C H62I 109.5 . .
O64C N63C C62C 119.2(18) . .
O65C N63C C62C 122.2(19) . .
O65C N63C O64C 117.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.466(5) .
Ag1 N10 2.246(5) .
Ag1 N23 2.415(6) .
Ag1 N30 2.296(6) .
Ag1 O44 2.745(6) .
Ag2 N5 2.522(6) .
Ag2 N17 2.231(6) .
Ag2 N25 2.474(6) 2_656
Ag2 N37 2.238(6) 2_656
Ag2 O52 2.802(7) .
N3 C4 1.327(9) .
N3 C8 1.335(8) .
C4 H4 0.9500 .
C4 N5 1.328(9) .
N5 C6 1.334(8) .
C6 N7 1.333(8) .
C6 N16 1.407(8) .
N7 C8 1.335(8) .
C8 N9 1.394(8) .
N9 N10 1.389(7) .
N9 C13 1.376(8) .
N10 C11 1.315(8) .
C11 C12 1.403(9) .
C11 C14 1.503(9) .
C12 H12 0.9500 .
C12 C13 1.368(9) .
C13 C15 1.479(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
N16 N17 1.376(8) .
N16 C20 1.405(8) .
N17 C18 1.318(9) .
C18 C19 1.406(11) .
C18 C21 1.505(11) .
C19 H19 0.9500 .
C19 C20 1.354(10) .
C20 C22 1.475(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N23 C24 1.326(9) .
N23 C28 1.329(8) .
C24 H24 0.9500 .
C24 N25 1.321(9) .
N25 C26 1.333(9) .
C26 N27 1.334(9) .
C26 N36 1.395(8) .
N27 C28 1.336(8) .
C28 N29 1.401(8) .
N29 N30 1.376(7) .
N29 C33 1.388(9) .
N30 C31 1.325(9) .
C31 C32 1.407(10) .
C31 C34 1.510(10) .
C32 H32 0.9500 .
C32 C33 1.354(10) .
C33 C35 1.487(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N36 N37 1.390(8) .
N36 C40 1.408(8) .
N37 C38 1.316(8) .
C38 C39 1.417(10) .
C38 C41 1.501(10) .
C39 H39 0.9500 .
C39 C40 1.356(9) .
C40 C42 1.482(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
Cl43 O44 1.452(6) .
Cl43 O45 1.406(7) .
Cl46 O47 1.441(5) .
Cl46 O48 1.443(5) .
Cl49 O50 1.407(8) .
Cl49 O51 1.414(7) .
Cl49 O52 1.440(7) .
Cl49 O53 1.419(8) .
C54A H54A 0.9800 .
C54A H54B 0.9800 .
C54A H54C 0.9800 .
C54A N55A 1.440(15) .
N55A O56A 1.181(14) .
N55A O57A 1.233(14) .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
C58A N59A 1.456(16) .
N59A O60A 1.162(16) .
N59A O61A 1.226(17) .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C58B N59B 1.462(18) .
N59B O60B 1.196(17) .
N59B O61B 1.216(18) .
C62A H62A 0.9800 .
C62A H62B 0.9800 .
C62A H62C 0.9800 .
C62A N63A 1.443(17) .
N63A O64A 1.221(17) .
N63A O65A 1.210(16) .
C62B H62D 0.9800 .
C62B H62E 0.9800 .
C62B H62F 0.9800 .
C62B N63B 1.467(18) .
N63B O64B 1.201(18) .
N63B O65B 1.209(18) .
C62C H62G 0.9800 .
C62C H62H 0.9800 .
C62C H62I 0.9800 .
C62C N63C 1.440(17) .
N63C O64C 1.236(17) .
N63C O65C 1.217(17) .
