#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517755.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_1517755
loop_
_publ_author_name
'Anindita Mukherjee'
'Amal Dutta'
'Atish Dipankar Jana'
'Goutam K. Patra'
_publ_section_title
;
 Copper(I) and silver(I) coordination assemblies of imino-pyridyl and
 azino-pyridyl ligands: Syntheses, crystal structures, spectroscopic and
 photophysical properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              131
_journal_page_last               143
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C64 H57 Ag Cl N16 O4'
_chemical_formula_weight         1257.58
_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
_cell_angle_alpha                92.809(3)
_cell_angle_beta                 95.080(3)
_cell_angle_gamma                112.417(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5891(19)
_cell_length_b                   12.5922(18)
_cell_length_c                   21.591(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3138.9(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3, ORTEP3v2'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'Omega scan'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29177
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0470
_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)+(0.0616P)²+3.9409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                8339
_reflns_number_total             10953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-131-143-6.cif
_cod_data_source_block           test5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517755
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 1.17065(3) 0.23730(3) 0.275498(13) 0.03385(11) Uani 1 1 d .
Cl1 Cl 0.00121(10) 0.28171(10) 0.80027(6) 0.0539(3) Uani 1 1 d .
O1 O 0.0383(4) 0.2064(5) 0.8295(3) 0.122(2) Uani 1 1 d .
O2 O -0.1047(3) 0.2218(4) 0.7626(2) 0.0905(13) Uani 1 1 d .
O3 O 0.0896(4) 0.3448(4) 0.7637(2) 0.118(2) Uani 1 1 d .
O4 O -0.0153(5) 0.3558(7) 0.8408(5) 0.244(5) Uani 1 1 d .
N1 N 0.9866(3) 0.1554(3) 0.23047(13) 0.0302(7) Uani 1 1 d .
C2 C 0.9085(3) 0.2001(3) 0.24205(18) 0.0355(9) Uani 1 1 d .
H2 H 0.9322 0.2660 0.2697 0.043 Uiso 1 1 calc R
C3 C 0.7951(3) 0.1539(3) 0.21518(17) 0.0312(8) Uani 1 1 d .
H3 H 0.7440 0.1876 0.2252 0.037 Uiso 1 1 calc R
C4 C 0.7580(3) 0.0571(3) 0.17316(16) 0.0281(8) Uani 1 1 d .
C5 C 0.8383(3) 0.0103(3) 0.16022(17) 0.0323(9) Uani 1 1 d .
H5 H 0.8174 -0.0541 0.1318 0.039 Uiso 1 1 calc R
C6 C 0.9492(3) 0.0609(3) 0.19017(18) 0.0343(9) Uani 1 1 d .
H6 H 1.0013 0.0274 0.1819 0.041 Uiso 1 1 calc R
C7 C 0.6367(3) 0.0039(3) 0.14187(16) 0.0296(8) Uani 1 1 d .
C8 C 0.5495(3) 0.0494(4) 0.16187(19) 0.0391(10) Uani 1 1 d .
H8A H 0.4736 -0.0001 0.1428 0.059 Uiso 1 1 calc R
H8B H 0.5679 0.1258 0.1491 0.059 Uiso 1 1 calc R
H8C H 0.5511 0.0517 0.2065 0.059 Uiso 1 1 calc R
N9 N 0.6190(3) -0.0778(3) 0.09930(14) 0.0301(7) Uani 1 1 d .
N10 N 0.5069(3) -0.1271(3) 0.06711(14) 0.0316(7) Uani 1 1 d .
C11 C 0.5020(3) -0.2048(3) 0.02395(16) 0.0264(8) Uani 1 1 d .
C12 C 0.3953(3) -0.2629(3) -0.01884(16) 0.0264(8) Uani 1 1 d .
C13 C 0.3109(3) -0.2163(3) -0.02586(18) 0.0343(9) Uani 1 1 d .
H13 H 0.3212 -0.1485 -0.0022 0.041 Uiso 1 1 calc R
C14 C 0.2123(3) -0.2696(4) -0.06749(19) 0.0399(10) Uani 1 1 d .
H14 H 0.1570 -0.2375 -0.0719 0.048 Uiso 1 1 calc R
C15 C 0.1958(4) -0.3698(4) -0.10229(19) 0.0418(10) Uani 1 1 d .
H15 H 0.1293 -0.4055 -0.1302 0.050 Uiso 1 1 calc R
C16 C 0.2773(4) -0.4175(4) -0.0960(2) 0.0449(11) Uani 1 1 d .
H16 H 0.2657 -0.4856 -0.1196 0.054 Uiso 1 1 calc R
C17 C 0.3768(3) -0.3646(4) -0.05456(18) 0.0378(9) Uani 1 1 d .
H17 H 0.4317 -0.3974 -0.0506 0.045 Uiso 1 1 calc R
C18 C 0.6076(3) -0.2308(3) 0.01440(16) 0.0259(8) Uani 1 1 d .
C19 C 0.6963(3) -0.1526(3) -0.02059(16) 0.0278(8) Uani 1 1 d .
C20 C 0.6768(4) -0.0679(3) -0.05207(18) 0.0380(9) Uani 1 1 d .
H20 H 0.6054 -0.0618 -0.0524 0.046 Uiso 1 1 calc R
C21 C 0.7611(4) 0.0080(4) -0.0830(2) 0.0464(11) Uani 1 1 d .
H21 H 0.7463 0.0649 -0.1036 0.056 Uiso 1 1 calc R
C22 C 0.8668(4) 0.0000(4) -0.0835(2) 0.0453(11) Uani 1 1 d .
H22 H 0.9237 0.0511 -0.1044 0.054 Uiso 1 1 calc R
C23 C 0.8876(4) -0.0843(4) -0.0529(2) 0.0439(10) Uani 1 1 d .
H23 H 0.9588 -0.0906 -0.0535 0.053 Uiso 1 1 calc R
C24 C 0.8043(3) -0.1599(4) -0.02128(19) 0.0384(9) Uani 1 1 d .
H24 H 0.8200 -0.2159 -0.0003 0.046 Uiso 1 1 calc R
N25 N 0.6242(3) -0.3163(3) 0.03632(13) 0.0292(7) Uani 1 1 d .
N26 N 0.5381(3) -0.3896(3) 0.06828(14) 0.0290(7) Uani 1 1 d .
C27 C 0.5655(3) -0.3886(3) 0.12672(17) 0.0286(8) Uani 1 1 d .
C28 C 0.6769(3) -0.3083(3) 0.16250(18) 0.0371(9) Uani 1 1 d .
H28A H 0.7354 -0.2832 0.1348 0.056 Uiso 1 1 calc R
H28B H 0.7002 -0.3474 0.1947 0.056 Uiso 1 1 calc R
H28C H 0.6664 -0.2425 0.1810 0.056 Uiso 1 1 calc R
C29 C 0.4776(3) -0.4750(3) 0.15976(16) 0.0282(8) Uani 1 1 d .
C30 C 0.4780(3) -0.4619(3) 0.22413(17) 0.0335(9) Uani 1 1 d .
H30 H 0.5345 -0.3983 0.2476 0.040 Uiso 1 1 calc R
C31 C 0.3950(3) -0.5431(4) 0.25312(18) 0.0361(9) Uani 1 1 d .
H31 H 0.3958 -0.5316 0.2961 0.043 Uiso 1 1 calc R
N32 N 1.3134(3) 0.3624(3) 0.22244(14) 0.0371(8) Uani 1 1 d .
C33 C 1.3133(4) 0.3492(4) 0.16052(18) 0.0434(10) Uani 1 1 d .
H33 H 1.2572 0.2836 0.1385 0.052 Uiso 1 1 calc R
C34 C 0.3913(3) -0.5728(4) 0.12777(18) 0.0380(9) Uani 1 1 d .
H34 H 0.3867 -0.5853 0.0846 0.046 Uiso 1 1 calc R
N35 N 1.1484(3) 0.3910(3) 0.33628(14) 0.0353(7) Uani 1 1 d .
C36 C 1.1362(3) 0.3917(3) 0.39722(17) 0.0325(9) Uani 1 1 d .
H36 H 1.1412 0.3310 0.4185 0.039 Uiso 1 1 calc R
C37 C 1.1166(3) 0.4773(3) 0.43001(17) 0.0303(8) Uani 1 1 d .
H37 H 1.1094 0.4742 0.4725 0.036 Uiso 1 1 calc R
C38 C 1.1075(3) 0.5686(3) 0.39946(17) 0.0275(8) Uani 1 1 d .
C39 C 1.1191(3) 0.5678(3) 0.33641(18) 0.0348(9) Uani 1 1 d .
H39 H 1.1130 0.6267 0.3138 0.042 Uiso 1 1 calc R
C40 C 1.1400(3) 0.4790(3) 0.30728(18) 0.0362(9) Uani 1 1 d .
H40 H 1.1486 0.4805 0.2650 0.043 Uiso 1 1 calc R
C41 C 1.0854(3) 0.6622(3) 0.43332(17) 0.0300(8) Uani 1 1 d .
C42 C 1.0315(4) 0.7310(4) 0.3980(2) 0.0446(10) Uani 1 1 d .
H42A H 0.9937 0.7634 0.4257 0.067 Uiso 1 1 calc R
H42B H 0.9757 0.6821 0.3649 0.067 Uiso 1 1 calc R
H42C H 1.0902 0.7921 0.3807 0.067 Uiso 1 1 calc R
N43 N 1.1174(3) 0.6785(3) 0.49261(14) 0.0294(7) Uani 1 1 d .
N44 N 1.0894(3) 0.7620(3) 0.52379(14) 0.0301(7) Uani 1 1 d .
C45 C 1.1686(3) 0.8272(3) 0.56620(16) 0.0265(8) Uani 1 1 d .
C46 C 1.1480(3) 0.9169(3) 0.60378(17) 0.0317(9) Uani 1 1 d .
C47 C 1.2314(4) 0.9897(4) 0.64874(18) 0.0457(11) Uani 1 1 d .
H47 H 1.3028 0.9836 0.6551 0.055 Uiso 1 1 calc R
C48 C 1.2104(6) 1.0722(4) 0.6846(2) 0.0611(14) Uani 1 1 d .
H48 H 1.2673 1.1210 0.7151 0.073 Uiso 1 1 calc R
C49 C 1.1046(6) 1.0815(5) 0.6749(3) 0.0652(16) Uani 1 1 d .
H49 H 1.0899 1.1361 0.6994 0.078 Uiso 1 1 calc R
C50 C 1.0215(5) 1.0112(4) 0.6296(3) 0.0598(14) Uani 1 1 d .
H50 H 0.9510 1.0191 0.6228 0.072 Uiso 1 1 calc R
C51 C 1.0417(4) 0.9286(4) 0.5939(2) 0.0447(11) Uani 1 1 d .
H51 H 0.9847 0.8806 0.5633 0.054 Uiso 1 1 calc R
C52 C 1.2841(3) 0.8174(3) 0.57922(16) 0.0262(8) Uani 1 1 d .
C53 C 1.2993(3) 0.7475(3) 0.62973(16) 0.0264(8) Uani 1 1 d .
C54 C 1.2043(3) 0.6582(3) 0.64760(17) 0.0306(8) Uani 1 1 d .
H54 H 1.1309 0.6413 0.6270 0.037 Uiso 1 1 calc R
C55 C 1.2185(4) 0.5948(3) 0.69560(18) 0.0366(9) Uani 1 1 d .
H55 H 1.1546 0.5353 0.7072 0.044 Uiso 1 1 calc R
C56 C 1.3271(4) 0.6191(4) 0.72644(19) 0.0405(10) Uani 1 1 d .
H56 H 1.3364 0.5760 0.7587 0.049 Uiso 1 1 calc R
C57 C 1.4229(4) 0.7086(4) 0.70907(18) 0.0381(9) Uani 1 1 d .
H57 H 1.4961 0.7252 0.7299 0.046 Uiso 1 1 calc R
C58 C 1.4092(3) 0.7726(3) 0.66112(17) 0.0329(9) Uani 1 1 d .
H58 H 1.4731 0.8323 0.6497 0.039 Uiso 1 1 calc R
N59 N 1.3690(3) 0.8691(3) 0.54775(14) 0.0298(7) Uani 1 1 d .
N60 N 1.3432(3) 0.9385(3) 0.50573(14) 0.0296(7) Uani 1 1 d .
C61 C 1.4071(4) -0.1610(4) 0.42445(19) 0.0377(9) Uani 1 1 d .
H61A H 1.4521 -0.1783 0.4577 0.056 Uiso 1 1 calc R
H61B H 1.4548 -0.1293 0.3922 0.056 Uiso 1 1 calc R
H61C H 1.3434 -0.2304 0.4076 0.056 Uiso 1 1 calc R
C62 C 1.3620(3) -0.0754(3) 0.44903(17) 0.0286(8) Uani 1 1 d .
C63 C 1.3314(3) 0.0004(3) 0.40664(16) 0.0282(8) Uani 1 1 d .
C64 C 1.3246(3) 0.1022(3) 0.43011(17) 0.0325(9) Uani 1 1 d .
H64 H 1.3420 0.1252 0.4726 0.039 Uiso 1 1 calc R
C65 C 1.2921(3) 0.1683(3) 0.39009(18) 0.0347(9) Uani 1 1 d .
H65 H 1.2908 0.2375 0.4063 0.042 Uiso 1 1 calc R
N66 N 1.2621(3) 0.1383(3) 0.32841(14) 0.0329(7) Uani 1 1 d .
C67 C 1.2682(3) 0.0408(3) 0.30603(18) 0.0349(9) Uani 1 1 d .
H67 H 1.2476 0.0186 0.2635 0.042 Uiso 1 1 calc R
C68 C 1.3036(3) -0.0291(3) 0.34273(17) 0.0335(9) Uani 1 1 d .
H68 H 1.3089 -0.0954 0.3248 0.040 Uiso 1 1 calc R
N69 N 0.4339(4) 0.5277(6) 0.4166(2) 0.0919(17) Uani 1 1 d .
C70 C 0.4160(5) 0.5605(5) 0.4638(3) 0.0643(14) Uani 1 1 d .
C71 C 0.3929(5) 0.6004(5) 0.5229(2) 0.0652(14) Uani 1 1 d .
H71A H 0.3848 0.5431 0.5518 0.098 Uiso 1 1 calc R
H71B H 0.3227 0.6138 0.5172 0.098 Uiso 1 1 calc R
H71C H 0.4559 0.6709 0.5390 0.098 Uiso 1 1 calc R
N72 N 0.7630(6) 0.7190(6) 0.4781(3) 0.1008(19) Uani 1 1 d .
C73 C 0.7294(5) 0.6904(5) 0.4273(3) 0.0735(16) Uani 1 1 d .
C74 C 0.6865(7) 0.6530(6) 0.3619(3) 0.103(2) Uani 1 1 d .
H74A H 0.6359 0.5729 0.3579 0.154 Uiso 1 1 calc R
H74B H 0.7505 0.6634 0.3384 0.154 Uiso 1 1 calc R
H74C H 0.6448 0.6978 0.3462 0.154 Uiso 1 1 calc R
N75 N 0.5351(7) 0.1852(6) 0.7450(3) 0.111(2) Uani 1 1 d .
C76 C 0.6045(7) 0.2335(6) 0.7841(4) 0.079(2) Uani 1 1 d .
C77 C 0.6956(5) 0.2983(6) 0.8359(3) 0.085(2) Uani 1 1 d .
H77A H 0.6717 0.2684 0.8746 0.128 Uiso 1 1 calc R
H77B H 0.7075 0.3784 0.8376 0.128 Uiso 1 1 calc R
H77C H 0.7664 0.2900 0.8289 0.128 Uiso 1 1 calc R
N78 N 0.9133(7) 0.6111(10) 0.8821(7) 0.193(6) Uani 1 1 d .
C79 C 0.9021(12) 0.5870(13) 0.9350(9) 0.180(8) Uani 1 1 d .
C80 C 0.903(2) 0.580(2) 0.9943(10) 0.42(2) Uani 1 1 d .
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'
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
N1 Ag1 N66 123.25(11) . .
N1 Ag1 N32 120.31(11) . .
N66 Ag1 N32 103.83(11) . .
N1 Ag1 N35 96.59(11) . .
N66 Ag1 N35 115.47(11) . .
N32 Ag1 N35 93.54(11) . .
O4 Cl1 O1 112.1(6) . .
O4 Cl1 O2 107.5(3) . .
O1 Cl1 O2 110.5(3) . .
O4 Cl1 O3 108.8(5) . .
O1 Cl1 O3 106.8(3) . .
O2 Cl1 O3 111.2(3) . .
C6 N1 C2 116.3(3) . .
C6 N1 Ag1 122.3(2) . .
C2 N1 Ag1 121.4(2) . .
N1 C2 C3 123.6(4) . .
N1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 117.6(3) . .
C3 C4 C7 122.0(3) . .
C5 C4 C7 120.4(3) . .
C6 C5 C4 119.0(3) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
N1 C6 C5 124.0(3) . .
N1 C6 H6 118.0 . .
C5 C6 H6 118.0 . .
N9 C7 C4 114.4(3) . .
N9 C7 C8 126.8(3) . .
C4 C7 C8 118.8(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 N9 N10 116.1(3) . .
C11 N10 N9 109.8(3) . .
N10 C11 C12 119.8(3) . .
N10 C11 C18 120.7(3) . .
C12 C11 C18 119.4(3) . .
C17 C12 C13 118.2(3) . .
C17 C12 C11 120.8(3) . .
C13 C12 C11 121.0(3) . .
C14 C13 C12 120.7(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 120.2(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C12 120.5(4) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
N25 C18 C19 118.6(3) . .
N25 C18 C11 122.8(3) . .
C19 C18 C11 118.5(3) . .
C20 C19 C24 117.9(3) . .
C20 C19 C18 121.2(3) . .
C24 C19 C18 120.9(3) . .
C21 C20 C19 121.2(4) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C22 C21 C20 120.4(4) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 119.3(4) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.8(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 120.3(4) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
C18 N25 N26 117.3(3) . .
C27 N26 N25 115.6(3) . .
N26 C27 C29 115.6(3) . .
N26 C27 C28 124.8(3) . .
C29 C27 C28 119.6(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C34 116.9(3) . .
C30 C29 C27 121.5(3) . .
C34 C29 C27 121.6(3) . .
C31 C30 C29 120.0(4) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N32 C31 C30 123.0(4) 1_445 .
N32 C31 H31 118.5 1_445 .
C30 C31 H31 118.5 . .
C31 N32 C33 117.1(3) 1_665 .
C31 N32 Ag1 119.8(2) 1_665 .
C33 N32 Ag1 122.8(3) . .
N32 C33 C34 123.6(4) . 1_665
N32 C33 H33 118.2 . .
C34 C33 H33 118.2 1_665 .
C33 C34 C29 119.4(4) 1_445 .
C33 C34 H34 120.3 1_445 .
C29 C34 H34 120.3 . .
C40 N35 C36 116.7(3) . .
C40 N35 Ag1 118.6(2) . .
C36 N35 Ag1 124.6(2) . .
N35 C36 C37 123.4(3) . .
N35 C36 H36 118.3 . .
C37 C36 H36 118.3 . .
C36 C37 C38 119.6(3) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C39 C38 C37 117.1(3) . .
C39 C38 C41 121.7(3) . .
C37 C38 C41 121.1(3) . .
C40 C39 C38 119.4(4) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
N35 C40 C39 123.8(4) . .
N35 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
N43 C41 C38 115.6(3) . .
N43 C41 C42 124.8(3) . .
C38 C41 C42 119.5(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 N43 N44 114.4(3) . .
C45 N44 N43 114.2(3) . .
N44 C45 C46 119.4(3) . .
N44 C45 C52 122.8(3) . .
C46 C45 C52 117.7(3) . .
C47 C46 C51 118.9(4) . .
C47 C46 C45 121.2(4) . .
C51 C46 C45 119.9(4) . .
C46 C47 C48 120.7(5) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C49 C48 C47 119.6(5) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C50 C49 C48 120.4(5) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 120.2(5) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C46 120.1(5) . .
C50 C51 H51 119.9 . .
C46 C51 H51 119.9 . .
N59 C52 C53 120.0(3) . .
N59 C52 C45 121.5(3) . .
C53 C52 C45 118.5(3) . .
C54 C53 C58 119.4(3) . .
C54 C53 C52 120.6(3) . .
C58 C53 C52 120.0(3) . .
C55 C54 C53 120.4(4) . .
C55 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C54 C55 C56 120.3(4) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C55 C56 C57 119.8(4) . .
C55 C56 H56 120.1 . .
C57 C56 H56 120.1 . .
C58 C57 C56 120.1(4) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
C57 C58 C53 120.0(4) . .
C57 C58 H58 120.0 . .
C53 C58 H58 120.0 . .
C52 N59 N60 112.5(3) . .
C62 N60 N59 116.9(3) 1_565 .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N60 C62 C63 114.1(3) 1_545 .
N60 C62 C61 125.5(3) 1_545 .
C63 C62 C61 120.5(3) . .
C68 C63 C64 117.3(3) . .
C68 C63 C62 121.8(3) . .
C64 C63 C62 120.8(3) . .
C65 C64 C63 119.4(4) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
N66 C65 C64 123.3(4) . .
N66 C65 H65 118.3 . .
C64 C65 H65 118.3 . .
C67 N66 C65 117.2(3) . .
C67 N66 Ag1 124.7(3) . .
C65 N66 Ag1 116.9(3) . .
N66 C67 C68 123.3(4) . .
N66 C67 H67 118.4 . .
C68 C67 H67 118.4 . .
C67 C68 C63 119.4(4) . .
C67 C68 H68 120.3 . .
C63 C68 H68 120.3 . .
N69 C70 C71 179.4(8) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N72 C73 C74 179.5(8) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N75 C76 C77 179.3(8) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N78 C79 C80 170(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.249(3) .
Ag1 N66 2.278(3) .
Ag1 N32 2.325(3) .
Ag1 N35 2.404(3) .
Cl1 O4 1.335(5) .
Cl1 O1 1.364(4) .
Cl1 O2 1.411(4) .
Cl1 O3 1.427(4) .
N1 C6 1.339(5) .
N1 C2 1.342(5) .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 H3 0.9300 .
C4 C5 1.390(5) .
C4 C7 1.493(5) .
C5 C6 1.376(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N9 1.284(5) .
C7 C8 1.504(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N9 N10 1.406(4) .
N10 C11 1.297(4) .
C11 C12 1.469(5) .
C11 C18 1.514(5) .
C12 C17 1.390(5) .
C12 C13 1.398(5) .
C13 C14 1.381(5) .
C13 H13 0.9300 .
C14 C15 1.370(6) .
C14 H14 0.9300 .
C15 C16 1.374(6) .
C15 H15 0.9300 .
C16 C17 1.385(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N25 1.277(4) .
C18 C19 1.472(5) .
C19 C20 1.379(5) .
C19 C24 1.399(5) .
C20 C21 1.378(6) .
C20 H20 0.9300 .
C21 C22 1.374(6) .
C21 H21 0.9300 .
C22 C23 1.371(6) .
C22 H22 0.9300 .
C23 C24 1.379(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
N25 N26 1.391(4) .
N26 C27 1.277(5) .
C27 C29 1.488(5) .
C27 C28 1.495(5) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.391(5) .
C29 C34 1.392(5) .
C30 C31 1.377(5) .
C30 H30 0.9300 .
C31 N32 1.334(5) 1_445
C31 H31 0.9300 .
N32 C31 1.334(5) 1_665
N32 C33 1.339(5) .
C33 C34 1.373(6) 1_665
C33 H33 0.9300 .
C34 C33 1.373(6) 1_445
C34 H34 0.9300 .
N35 C40 1.332(5) .
N35 C36 1.338(5) .
C36 C37 1.371(5) .
C36 H36 0.9300 .
C37 C38 1.390(5) .
C37 H37 0.9300 .
C38 C39 1.382(5) .
C38 C41 1.485(5) .
C39 C40 1.379(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 N43 1.290(5) .
C41 C42 1.487(5) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
N43 N44 1.393(4) .
N44 C45 1.283(5) .
C45 C46 1.474(5) .
C45 C52 1.509(5) .
C46 C47 1.373(6) .
C46 C51 1.400(6) .
C47 C48 1.384(6) .
C47 H47 0.9300 .
C48 C49 1.380(8) .
C48 H48 0.9300 .
C49 C50 1.365(8) .
C49 H49 0.9300 .
C50 C51 1.376(6) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 N59 1.292(5) .
C52 C53 1.478(5) .
C53 C54 1.393(5) .
C53 C58 1.398(5) .
C54 C55 1.379(5) .
C54 H54 0.9300 .
C55 C56 1.380(6) .
C55 H55 0.9300 .
C56 C57 1.397(6) .
C56 H56 0.9300 .
C57 C58 1.381(5) .
C57 H57 0.9300 .
C58 H58 0.9300 .
N59 N60 1.391(4) .
N60 C62 1.283(5) 1_565
C61 C62 1.493(5) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N60 1.283(5) 1_545
C62 C63 1.484(5) .
C63 C68 1.389(5) .
C63 C64 1.390(5) .
C64 C65 1.369(5) .
C64 H64 0.9300 .
C65 N66 1.346(5) .
C65 H65 0.9300 .
N66 C67 1.328(5) .
C67 C68 1.381(5) .
C67 H67 0.9300 .
C68 H68 0.9300 .
N69 C70 1.154(7) .
C70 C71 1.442(7) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
N72 C73 1.129(7) .
C73 C74 1.454(8) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
N75 C76 1.122(9) .
C76 C77 1.484(10) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
N78 C79 1.201(18) .
C79 C80 1.29(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C77 H77C O4 0.96 2.53 3.420(8) 153.4 1_655
C31 H31 N69 0.93 2.62 3.542(6) 170.1 1_545
C22 H22 O1 0.93 2.53 3.444(6) 165.7 1_654
