#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020720.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_7020720
loop_
_publ_author_name
'Ovejero, Paloma'
'Asensio, Eduardo'
'Heras, José Vicente'
'Campo, José Antonio'
'Cano, Mercedes'
'Torres, M. Rosario'
'Núñez, Cristina'
'Lodeiro, Carlos'
_publ_section_title
;
 Silver-pyrazole complexes as hybrid multifunctional materials with
 metallomesogenic and photoluminescent behaviour.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2107
_journal_page_last               2120
_journal_paper_doi               10.1039/c2dt31750h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C53 H72 Ag Cl2 N7 O5'
_chemical_formula_weight         1065.94
_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                96.276(2)
_cell_angle_beta                 92.882(2)
_cell_angle_gamma                102.947(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5359(17)
_cell_length_b                   13.0895(16)
_cell_length_c                   17.370(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2752.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1933
_diffrn_reflns_av_sigmaI/netI    0.4734
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.3376
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                2121
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31750h.txt
_cod_data_source_block           C106H144Ag2Cl4N14O10_(5)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-05-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C106 H144 Ag2 Cl4 N14 O10'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2131.89
_cod_database_code               7020720
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
N5 N 0.5568(9) 0.7629(10) 0.3274(6) 0.068(4) Uani 1 1 d .
H5 H 0.6235 0.7611 0.3179 0.082 Uiso 1 1 d .
N2 N 0.7156(9) 0.4900(7) 0.3552(6) 0.051(3) Uani 1 1 d .
H2 H 0.7370 0.5565 0.3490 0.061 Uiso 1 1 d .
Ag1 Ag 0.48400(9) 0.52076(9) 0.41268(7) 0.0753(5) Uani 1 1 d .
N1 N 0.6177(9) 0.4462(9) 0.3860(6) 0.059(3) Uani 1 1 d .
O1 O 1.1818(8) 0.5232(8) 0.2072(5) 0.079(3) Uani 1 1 d .
O2 O 0.7568(7) 0.7057(8) 0.3389(6) 0.081(4) Uani 1 1 d .
C3 C 0.7723(11) 0.4182(12) 0.3370(8) 0.053(4) Uani 1 1 d .
N3 N 0.4548(11) 0.3191(10) 0.4463(7) 0.079(4) Uani 1 1 d .
O3 O 0.8782(9) 0.7079(9) 0.4311(7) 0.113(4) Uani 1 1 d .
C4 C 0.7163(11) 0.3243(11) 0.3560(7) 0.057(4) Uani 1 1 d .
H4A H 0.7353 0.2595 0.3479 0.069 Uiso 1 1 calc R
N4 N 0.4882(9) 0.6832(9) 0.3595(7) 0.072(4) Uani 1 1 d .
O4 O 0.8463(8) 0.8484(9) 0.3996(6) 0.115(4) Uani 1 1 d .
C5 C 0.6220(11) 0.3457(11) 0.3911(8) 0.053(4) Uani 1 1 d .
O5 O 0.7325(8) 1.1731(7) 0.1592(5) 0.080(3) Uani 1 1 d .
C6 C 0.5341(13) 0.2759(13) 0.4192(8) 0.056(4) Uani 1 1 d .
N6 N 0.3177(8) 0.5562(9) 0.4143(6) 0.057(3) Uani 1 1 d .
C7 C 0.5343(12) 0.1716(14) 0.4172(9) 0.083(5) Uani 1 1 d .
H7A H 0.5911 0.1444 0.3971 0.100 Uiso 1 1 calc R
N7 N 0.8298(13) 0.7536(11) 0.3884(10) 0.091(5) Uani 1 1 d .
C8 C 0.4461(16) 0.1081(12) 0.4464(9) 0.088(5) Uani 1 1 d .
H8A H 0.4452 0.0371 0.4477 0.105 Uiso 1 1 calc R
C9 C 0.3620(14) 0.1450(14) 0.4731(9) 0.094(6) Uani 1 1 d .
H9A H 0.3028 0.1001 0.4911 0.113 Uiso 1 1 calc R
C10 C 0.3649(14) 0.2512(17) 0.4732(8) 0.095(6) Uani 1 1 d .
H10A H 0.3068 0.2779 0.4912 0.114 Uiso 1 1 calc R
C11 C 0.8780(11) 0.4458(12) 0.3014(8) 0.064(4) Uani 1 1 d .
C12 C 0.9559(11) 0.3840(10) 0.3054(7) 0.065(4) Uani 1 1 d .
H12A H 0.9407 0.3232 0.3300 0.078 Uiso 1 1 calc R
C13 C 1.0539(13) 0.4127(13) 0.2733(9) 0.085(5) Uani 1 1 d .
H13A H 1.1036 0.3698 0.2760 0.102 Uiso 1 1 calc R
C14 C 1.0825(12) 0.5029(13) 0.2369(9) 0.072(5) Uani 1 1 d .
C15 C 1.0066(11) 0.5656(10) 0.2324(7) 0.062(4) Uani 1 1 d .
H15A H 1.0226 0.6263 0.2078 0.074 Uiso 1 1 calc R
C16 C 0.9076(10) 0.5369(11) 0.2648(8) 0.064(4) Uani 1 1 d .
H16A H 0.8583 0.5802 0.2621 0.077 Uiso 1 1 calc R
C17 C 0.5130(11) 0.8421(12) 0.3109(8) 0.062(4) Uani 1 1 d .
C18 C 0.4040(11) 0.8135(11) 0.3336(7) 0.067(4) Uani 1 1 d .
H18A H 0.3489 0.8501 0.3286 0.080 Uiso 1 1 calc R
C19 C 0.3971(11) 0.7188(11) 0.3650(7) 0.054(4) Uani 1 1 d .
C20 C 0.3041(11) 0.6495(13) 0.3962(8) 0.063(4) Uani 1 1 d .
C21 C 0.2059(10) 0.6853(11) 0.4062(8) 0.076(5) Uani 1 1 d .
H21A H 0.1988 0.7505 0.3928 0.091 Uiso 1 1 calc R
C22 C 0.1209(11) 0.6178(13) 0.4372(8) 0.089(5) Uani 1 1 d .
H22A H 0.0547 0.6373 0.4436 0.107 Uiso 1 1 calc R
C23 C 0.1336(11) 0.5218(11) 0.4587(8) 0.077(5) Uani 1 1 d .
H23A H 0.0774 0.4762 0.4794 0.092 Uiso 1 1 calc R
C24 C 0.2355(12) 0.4968(11) 0.4477(8) 0.073(5) Uani 1 1 d .
H24A H 0.2469 0.4349 0.4648 0.088 Uiso 1 1 calc R
C25 C 0.5691(11) 0.9319(11) 0.2756(8) 0.059(4) Uani 1 1 d .
C26 C 0.5177(11) 1.0010(12) 0.2437(8) 0.065(4) Uani 1 1 d .
H26A H 0.4428 0.9933 0.2480 0.078 Uiso 1 1 calc R
C27 C 0.5706(11) 1.0786(11) 0.2067(9) 0.074(5) Uani 1 1 d .
H27A H 0.5320 1.1235 0.1860 0.089 Uiso 1 1 calc R
C28 C 0.6828(13) 1.0938(10) 0.1984(8) 0.058(4) Uani 1 1 d .
C29 C 0.7392(11) 1.0265(13) 0.2312(9) 0.093(6) Uani 1 1 d .
H29A H 0.8147 1.0357 0.2291 0.112 Uiso 1 1 calc R
C30 C 0.6787(11) 0.9454(12) 0.2670(9) 0.088(5) Uani 1 1 d .
H30A H 0.7148 0.8976 0.2863 0.105 Uiso 1 1 calc R
C43 C 0.8443(10) 1.1785(10) 0.1431(8) 0.073(4) Uani 1 1 d .
H43A H 0.8511 1.1127 0.1143 0.087 Uiso 1 1 calc R
H43B H 0.8907 1.1907 0.1912 0.087 Uiso 1 1 calc R
C44 C 0.8780(10) 1.2677(11) 0.0961(8) 0.077(4) Uani 1 1 d .
H44A H 0.8791 1.3341 0.1274 0.092 Uiso 1 1 calc R
H44B H 0.8255 1.2596 0.0517 0.092 Uiso 1 1 calc R
C45 C 0.9925(10) 1.2690(10) 0.0684(7) 0.070(4) Uani 1 1 d .
H45A H 1.0432 1.2721 0.1131 0.084 Uiso 1 1 calc R
H45B H 0.9897 1.2036 0.0353 0.084 Uiso 1 1 calc R
C46 C 1.0357(10) 1.3608(10) 0.0242(8) 0.079(5) Uani 1 1 d .
H46A H 1.0363 1.4258 0.0571 0.095 Uiso 1 1 calc R
H46B H 0.9852 1.3566 -0.0208 0.095 Uiso 1 1 calc R
C47 C 1.1510(11) 1.3671(11) -0.0033(8) 0.079(5) Uani 1 1 d .
H47A H 1.2017 1.3725 0.0418 0.095 Uiso 1 1 calc R
H47B H 1.1507 1.3016 -0.0355 0.095 Uiso 1 1 calc R
C48 C 1.1929(11) 1.4573(11) -0.0483(8) 0.086(5) Uani 1 1 d .
H48A H 1.1974 1.5230 -0.0152 0.103 Uiso 1 1 calc R
H48B H 1.1403 1.4542 -0.0919 0.103 Uiso 1 1 calc R
C49 C 1.3046(11) 1.4585(11) -0.0788(8) 0.087(5) Uani 1 1 d .
H49A H 1.2981 1.3958 -0.1157 0.104 Uiso 1 1 calc R
H49B H 1.3553 1.4543 -0.0358 0.104 Uiso 1 1 calc R
C50 C 1.3537(10) 1.5548(11) -0.1180(8) 0.071(4) Uani 1 1 d .
H50A H 1.3040 1.5589 -0.1616 0.085 Uiso 1 1 calc R
H50B H 1.3602 1.6179 -0.0814 0.085 Uiso 1 1 calc R
C51 C 1.4651(12) 1.5532(12) -0.1467(9) 0.104(6) Uani 1 1 d .
H51A H 1.5137 1.5467 -0.1031 0.124 Uiso 1 1 calc R
H51B H 1.4577 1.4907 -0.1840 0.124 Uiso 1 1 calc R
C52 C 1.5170(10) 1.6458(11) -0.1831(8) 0.075(4) Uani 1 1 d .
H52A H 1.5238 1.7075 -0.1451 0.090 Uiso 1 1 calc R
H52B H 1.4666 1.6524 -0.2255 0.090 Uiso 1 1 calc R
C53 C 1.6252(10) 1.6509(13) -0.2139(9) 0.098(6) Uani 1 1 d .
H53A H 1.6182 1.5909 -0.2534 0.118 Uiso 1 1 calc R
H53B H 1.6756 1.6424 -0.1721 0.118 Uiso 1 1 calc R
C54 C 1.6768(12) 1.7488(12) -0.2485(9) 0.112(6) Uani 1 1 d .
H54A H 1.7469 1.7427 -0.2659 0.169 Uiso 1 1 calc R
H54B H 1.6866 1.8092 -0.2099 0.169 Uiso 1 1 calc R
H54C H 1.6300 1.7570 -0.2917 0.169 Uiso 1 1 calc R
C31 C 1.2132(8) 0.6192(10) 0.1747(8) 0.067(4) Uani 1 1 d D
H31A H 1.2108 0.6786 0.2126 0.081 Uiso 1 1 calc R
H31B H 1.1639 0.6193 0.1299 0.081 Uiso 1 1 calc R
C36 C 1.6399(8) 0.8466(10) 0.0180(7) 0.075(4) Uani 1 1 d D
H36A H 1.6902 0.8554 0.0639 0.090 Uiso 1 1 calc R
H36B H 1.6457 0.7828 -0.0140 0.090 Uiso 1 1 calc R
C33 C 1.3694(8) 0.7237(10) 0.1096(7) 0.076(4) Uani 1 1 d D
H33A H 1.3655 0.7863 0.1437 0.091 Uiso 1 1 calc R
H33B H 1.3205 0.7193 0.0637 0.091 Uiso 1 1 calc R
C34 C 1.4863(8) 0.7361(10) 0.0853(7) 0.072(4) Uani 1 1 d D
H34A H 1.5358 0.7419 0.1312 0.086 Uiso 1 1 calc R
H34B H 1.4909 0.6732 0.0517 0.086 Uiso 1 1 calc R
C35 C 1.5236(9) 0.8319(10) 0.0432(7) 0.076(5) Uani 1 1 d D
H35A H 1.5186 0.8946 0.0770 0.091 Uiso 1 1 calc R
H35B H 1.4736 0.8259 -0.0024 0.091 Uiso 1 1 calc R
C32 C 1.3292(9) 0.6271(9) 0.1508(7) 0.073(4) Uani 1 1 d D
H32A H 1.3315 0.5640 0.1166 0.087 Uiso 1 1 calc R
H32B H 1.3781 0.6308 0.1967 0.087 Uiso 1 1 calc R
C37 C 1.6757(10) 0.9400(11) -0.0269(8) 0.100(5) Uani 1 1 d D
H37A H 1.6702 1.0041 0.0048 0.120 Uiso 1 1 calc R
H37B H 1.6265 0.9311 -0.0733 0.120 Uiso 1 1 calc R
C38 C 1.7924(9) 0.9513(10) -0.0499(8) 0.087(5) Uani 1 1 d D
H38A H 1.8427 0.9694 -0.0035 0.105 Uiso 1 1 calc R
H38B H 1.8005 0.8844 -0.0760 0.105 Uiso 1 1 calc R
C40 C 1.9328(11) 1.0522(12) -0.1366(9) 0.122(6) Uiso 1 1 d D
H40A H 1.9488 0.9845 -0.1534 0.146 Uiso 1 1 calc R
H40B H 1.9896 1.0905 -0.0973 0.146 Uiso 1 1 calc R
C39 C 1.8213(11) 1.0358(11) -0.1031(8) 0.107(6) Uani 1 1 d D
H39A H 1.8163 1.1024 -0.0747 0.128 Uiso 1 1 calc R
H39B H 1.7656 1.0197 -0.1462 0.128 Uiso 1 1 calc R
C41 C 1.9302(17) 1.1153(18) -0.2056(12) 0.260 Uiso 1 1 d D
H41A H 1.9039 1.0705 -0.2542 0.312 Uiso 1 1 calc R
H41B H 1.8884 1.1690 -0.1973 0.312 Uiso 1 1 calc R
C42 C 2.0529(17) 1.161(2) -0.2001(15) 0.320 Uiso 1 1 d D
H42A H 2.0824 1.1646 -0.1475 0.480 Uiso 1 1 calc R
H42B H 2.0670 1.2311 -0.2153 0.480 Uiso 1 1 calc R
H42C H 2.0871 1.1173 -0.2338 0.480 Uiso 1 1 calc R
C55 C 1.0100(14) 0.9049(14) -0.4322(10) 0.161(8) Uiso 1 1 d .
H55A H 1.0189 0.9809 -0.4240 0.193 Uiso 1 1 calc R
H55B H 0.9626 0.8780 -0.4793 0.193 Uiso 1 1 calc R
Cl1 Cl 1.1378(5) 0.8766(5) -0.4445(4) 0.214(3) Uiso 1 1 d .
Cl2 Cl 0.9480(5) 0.8510(5) -0.3551(4) 0.206(3) Uiso 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'
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_3
C17 N5 N4 115.5(11) .
C17 N5 H5 121.9 .
N4 N5 H5 122.6 .
C3 N2 N1 111.4(11) .
C3 N2 H2 124.2 .
N1 N2 H2 124.4 .
N1 Ag1 N6 162.4(4) .
N1 Ag1 N4 115.8(4) .
N6 Ag1 N4 70.6(4) .
N1 Ag1 N3 65.1(4) .
N6 Ag1 N3 105.3(4) .
N4 Ag1 N3 168.6(4) .
N1 Ag1 Ag1 88.8(3) 2_666
N6 Ag1 Ag1 99.2(3) 2_666
N4 Ag1 Ag1 129.9(3) 2_666
N3 Ag1 Ag1 60.6(3) 2_666
C5 N1 N2 104.5(11) .
C5 N1 Ag1 127.7(10) .
N2 N1 Ag1 127.7(9) .
C14 O1 C31 117.1(11) .
N2 C3 C4 108.5(12) .
N2 C3 C11 121.2(14) .
C4 C3 C11 130.3(14) .
C6 N3 C10 117.0(14) .
C6 N3 Ag1 110.4(10) .
C10 N3 Ag1 131.5(12) .
C3 C4 C5 105.6(12) .
C3 C4 H4A 127.2 .
C5 C4 H4A 127.2 .
C19 N4 N5 102.3(11) .
C19 N4 Ag1 115.1(10) .
N5 N4 Ag1 142.5(9) .
N1 C5 C4 109.7(13) .
N1 C5 C6 120.3(13) .
C4 C5 C6 129.5(14) .
C28 O5 C43 117.5(11) .
N3 C6 C7 124.5(15) .
N3 C6 C5 115.6(14) .
C7 C6 C5 119.9(16) .
C20 N6 C24 117.2(13) .
C20 N6 Ag1 119.6(9) .
C24 N6 Ag1 121.8(9) .
C6 C7 C8 116.7(16) .
C6 C7 H7A 121.6 .
C8 C7 H7A 121.6 .
O3 N7 O4 119.1(18) .
O3 N7 O2 122.2(15) .
O4 N7 O2 118.4(17) .
C9 C8 C7 122.5(15) .
C9 C8 H8A 118.8 .
C7 C8 H8A 118.8 .
C8 C9 C10 118.7(16) .
C8 C9 H9A 120.6 .
C10 C9 H9A 120.6 .
C9 C10 N3 120.6(15) .
C9 C10 H10A 119.7 .
N3 C10 H10A 119.7 .
C16 C11 C12 116.4(13) .
C16 C11 C3 121.9(13) .
C12 C11 C3 121.6(14) .
C13 C12 C11 120.3(14) .
C13 C12 H12A 119.9 .
C11 C12 H12A 119.9 .
C12 C13 C14 122.9(14) .
C12 C13 H13A 118.5 .
C14 C13 H13A 118.5 .
O1 C14 C13 117.6(14) .
O1 C14 C15 124.5(16) .
C13 C14 C15 117.8(14) .
C16 C15 C14 119.5(13) .
C16 C15 H15A 120.3 .
C14 C15 H15A 120.3 .
C15 C16 C11 123.1(13) .
C15 C16 H16A 118.5 .
C11 C16 H16A 118.5 .
N5 C17 C18 103.9(13) .
N5 C17 C25 124.6(13) .
C18 C17 C25 131.4(14) .
C19 C18 C17 105.4(12) .
C19 C18 H18A 127.3 .
C17 C18 H18A 127.3 .
N4 C19 C18 112.8(12) .
N4 C19 C20 116.3(14) .
C18 C19 C20 130.8(14) .
N6 C20 C21 123.7(14) .
N6 C20 C19 117.6(13) .
C21 C20 C19 118.7(15) .
C22 C21 C20 116.6(14) .
C22 C21 H21A 121.7 .
C20 C21 H21A 121.7 .
C23 C22 C21 121.0(14) .
C23 C22 H22A 119.5 .
C21 C22 H22A 119.5 .
C22 C23 C24 116.8(14) .
C22 C23 H23A 121.6 .
C24 C23 H23A 121.6 .
N6 C24 C23 124.5(13) .
N6 C24 H24A 117.8 .
C23 C24 H24A 117.8 .
C30 C25 C26 116.6(14) .
C30 C25 C17 119.0(14) .
C26 C25 C17 124.2(14) .
C27 C26 C25 122.7(14) .
C27 C26 H26A 118.6 .
C25 C26 H26A 118.6 .
C26 C27 C28 121.1(14) .
C26 C27 H27A 119.5 .
C28 C27 H27A 119.5 .
O5 C28 C27 118.7(14) .
O5 C28 C29 122.9(14) .
C27 C28 C29 118.3(13) .
C30 C29 C28 117.7(14) .
C30 C29 H29A 121.2 .
C28 C29 H29A 121.2 .
C25 C30 C29 123.5(14) .
C25 C30 H30A 118.2 .
C29 C30 H30A 118.2 .
O5 C43 C44 107.3(11) .
O5 C43 H43A 110.3 .
C44 C43 H43A 110.3 .
O5 C43 H43B 110.3 .
C44 C43 H43B 110.3 .
H43A C43 H43B 108.5 .
C43 C44 C45 109.7(11) .
C43 C44 H44A 109.7 .
C45 C44 H44A 109.7 .
C43 C44 H44B 109.7 .
C45 C44 H44B 109.7 .
H44A C44 H44B 108.2 .
C46 C45 C44 113.2(11) .
C46 C45 H45A 108.9 .
C44 C45 H45A 108.9 .
C46 C45 H45B 108.9 .
C44 C45 H45B 108.9 .
H45A C45 H45B 107.8 .
C45 C46 C47 115.3(11) .
C45 C46 H46A 108.5 .
C47 C46 H46A 108.5 .
C45 C46 H46B 108.5 .
C47 C46 H46B 108.5 .
H46A C46 H46B 107.5 .
C48 C47 C46 115.1(11) .
C48 C47 H47A 108.5 .
C46 C47 H47A 108.5 .
C48 C47 H47B 108.5 .
C46 C47 H47B 108.5 .
H47A C47 H47B 107.5 .
C47 C48 C49 114.2(12) .
C47 C48 H48A 108.7 .
C49 C48 H48A 108.7 .
C47 C48 H48B 108.7 .
C49 C48 H48B 108.7 .
H48A C48 H48B 107.6 .
C48 C49 C50 115.1(12) .
C48 C49 H49A 108.5 .
C50 C49 H49A 108.5 .
C48 C49 H49B 108.5 .
C50 C49 H49B 108.5 .
H49A C49 H49B 107.5 .
C51 C50 C49 113.3(12) .
C51 C50 H50A 108.9 .
C49 C50 H50A 108.9 .
C51 C50 H50B 108.9 .
C49 C50 H50B 108.9 .
H50A C50 H50B 107.7 .
C52 C51 C50 115.3(12) .
C52 C51 H51A 108.5 .
C50 C51 H51A 108.5 .
C52 C51 H51B 108.5 .
C50 C51 H51B 108.5 .
H51A C51 H51B 107.5 .
C51 C52 C53 119.4(13) .
C51 C52 H52A 107.5 .
C53 C52 H52A 107.5 .
C51 C52 H52B 107.5 .
C53 C52 H52B 107.5 .
H52A C52 H52B 107.0 .
C52 C53 C54 117.5(13) .
C52 C53 H53A 107.9 .
C54 C53 H53A 107.9 .
C52 C53 H53B 107.9 .
C54 C53 H53B 107.9 .
H53A C53 H53B 107.2 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
O1 C31 C32 107.1(10) .
O1 C31 H31A 110.3 .
C32 C31 H31A 110.3 .
O1 C31 H31B 110.3 .
C32 C31 H31B 110.3 .
H31A C31 H31B 108.6 .
C37 C36 C35 114.4(10) .
C37 C36 H36A 108.7 .
C35 C36 H36A 108.7 .
C37 C36 H36B 108.7 .
C35 C36 H36B 108.7 .
H36A C36 H36B 107.6 .
C32 C33 C34 114.1(9) .
C32 C33 H33A 108.7 .
C34 C33 H33A 108.7 .
C32 C33 H33B 108.7 .
C34 C33 H33B 108.7 .
H33A C33 H33B 107.6 .
C35 C34 C33 113.0(9) .
C35 C34 H34A 109.0 .
C33 C34 H34A 109.0 .
C35 C34 H34B 109.0 .
C33 C34 H34B 109.0 .
H34A C34 H34B 107.8 .
C34 C35 C36 114.3(9) .
C34 C35 H35A 108.7 .
C36 C35 H35A 108.7 .
C34 C35 H35B 108.7 .
C36 C35 H35B 108.7 .
H35A C35 H35B 107.6 .
C31 C32 C33 112.1(10) .
C31 C32 H32A 109.2 .
C33 C32 H32A 109.2 .
C31 C32 H32B 109.2 .
C33 C32 H32B 109.2 .
H32A C32 H32B 107.9 .
C36 C37 C38 112.1(10) .
C36 C37 H37A 109.2 .
C38 C37 H37A 109.2 .
C36 C37 H37B 109.2 .
C38 C37 H37B 109.2 .
H37A C37 H37B 107.9 .
C39 C38 C37 111.2(10) .
C39 C38 H38A 109.4 .
C37 C38 H38A 109.4 .
C39 C38 H38B 109.4 .
C37 C38 H38B 109.4 .
H38A C38 H38B 108.0 .
C39 C40 C41 108.5(13) .
C39 C40 H40A 110.0 .
C41 C40 H40A 110.0 .
C39 C40 H40B 110.0 .
C41 C40 H40B 110.0 .
H40A C40 H40B 108.4 .
C38 C39 C40 118.2(12) .
C38 C39 H39A 107.8 .
C40 C39 H39A 107.8 .
C38 C39 H39B 107.8 .
C40 C39 H39B 107.8 .
H39A C39 H39B 107.1 .
C42 C41 C40 95.3(15) .
C42 C41 H41A 112.7 .
C40 C41 H41A 112.7 .
C42 C41 H41B 112.7 .
C40 C41 H41B 112.7 .
H41A C41 H41B 110.2 .
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 .
Cl2 C55 Cl1 112.8(10) .
Cl2 C55 H55A 109.0 .
Cl1 C55 H55A 109.0 .
Cl2 C55 H55B 109.0 .
Cl1 C55 H55B 109.0 .
H55A C55 H55B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C17 1.329(14) .
N5 N4 1.383(12) .
N5 H5 0.8646 .
N2 C3 1.322(13) .
N2 N1 1.393(11) .
N2 H2 0.8715 .
Ag1 N1 2.165(10) .
Ag1 N6 2.236(10) .
Ag1 N4 2.400(12) .
Ag1 N3 2.714(12) .
Ag1 Ag1 3.162(2) 2_666
N1 C5 1.340(13) .
O1 C14 1.354(14) .
O1 C31 1.417(12) .
O2 N7 1.232(15) .
C3 C4 1.356(14) .
C3 C11 1.478(16) .
N3 C6 1.330(15) .
N3 C10 1.405(17) .
O3 N7 1.220(15) .
C4 C5 1.425(15) .
C4 H4A 0.9300 .
N4 C19 1.331(13) .
O4 N7 1.204(13) .
C5 C6 1.410(16) .
O5 C28 1.355(13) .
O5 C43 1.432(12) .
C6 C7 1.363(16) .
N6 C20 1.338(15) .
N6 C24 1.342(14) .
C7 C8 1.381(16) .
C7 H7A 0.9300 .
C8 C9 1.336(17) .
C8 H8A 0.9300 .
C9 C10 1.382(17) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C16 1.399(15) .
C11 C12 1.405(15) .
C12 C13 1.368(16) .
C12 H12A 0.9300 .
C13 C14 1.385(17) .
C13 H13A 0.9300 .
C14 C15 1.394(15) .
C15 C16 1.380(14) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.421(15) .
C17 C25 1.443(16) .
C18 C19 1.394(15) .
C18 H18A 0.9300 .
C19 C20 1.474(16) .
C20 C21 1.424(14) .
C21 C22 1.396(15) .
C21 H21A 0.9300 .
C22 C23 1.389(15) .
C22 H22A 0.9300 .
C23 C24 1.404(15) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C30 1.364(15) .
C25 C26 1.369(15) .
C26 C27 1.329(14) .
C26 H26A 0.9300 .
C27 C28 1.394(15) .
C27 H27A 0.9300 .
C28 C29 1.396(16) .
C29 C30 1.385(16) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C43 C44 1.493(14) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.534(14) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.510(14) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.532(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.499(15) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.520(15) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.521(15) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.510(15) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.465(15) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.474(14) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.502(15) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C31 C32 1.516(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C36 C37 1.517(5) .
C36 C35 1.521(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C33 C32 1.521(5) .
C33 C34 1.523(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.517(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C37 C38 1.516(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.512(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C40 C39 1.520(5) .
C40 C41 1.532(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C41 C42 1.515(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C55 Cl2 1.721(16) .
C55 Cl1 1.741(16) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
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
N2 H2 O2 0.87 1.94 2.802(13) 169.3
N5 H5 O2 0.86 2.00 2.777(14) 149.2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 N2 N1 C5 4.6(14) .
C3 N2 N1 Ag1 -171.8(8) .
N6 Ag1 N1 C5 -54(2) .
N4 Ag1 N1 C5 -162.1(10) .
N3 Ag1 N1 C5 5.4(10) .
Ag1 Ag1 N1 C5 63.3(11) 2_666
N6 Ag1 N1 N2 121.2(15) .
N4 Ag1 N1 N2 13.5(11) .
N3 Ag1 N1 N2 -179.0(11) .
Ag1 Ag1 N1 N2 -121.1(9) 2_666
N1 N2 C3 C4 -1.1(15) .
N1 N2 C3 C11 178.5(10) .
N1 Ag1 N3 C6 -7.8(9) .
N6 Ag1 N3 C6 156.5(9) .
N4 Ag1 N3 C6 89(2) .
Ag1 Ag1 N3 C6 -111.4(10) 2_666
N1 Ag1 N3 C10 -174.9(14) .
N6 Ag1 N3 C10 -10.7(13) .
N4 Ag1 N3 C10 -78(3) .
Ag1 Ag1 N3 C10 81.4(12) 2_666
N2 C3 C4 C5 -2.7(15) .
C11 C3 C4 C5 177.8(13) .
C17 N5 N4 C19 -2.0(16) .
C17 N5 N4 Ag1 -176.3(11) .
N1 Ag1 N4 C19 169.1(9) .
N6 Ag1 N4 C19 6.9(9) .
N3 Ag1 N4 C19 77(2) .
Ag1 Ag1 N4 C19 -78.9(10) 2_666
N1 Ag1 N4 N5 -16.9(15) .
N6 Ag1 N4 N5 -179.2(15) .
N3 Ag1 N4 N5 -109(2) .
Ag1 Ag1 N4 N5 95.0(14) 2_666
N2 N1 C5 C4 -6.2(13) .
Ag1 N1 C5 C4 170.3(8) .
N2 N1 C5 C6 -178.9(11) .
Ag1 N1 C5 C6 -2.5(18) .
C3 C4 C5 N1 5.7(15) .
C3 C4 C5 C6 177.6(14) .
C10 N3 C6 C7 -1(2) .
Ag1 N3 C6 C7 -170.5(11) .
C10 N3 C6 C5 178.6(12) .
Ag1 N3 C6 C5 9.4(15) .
N1 C5 C6 N3 -6.2(19) .
C4 C5 C6 N3 -177.3(13) .
N1 C5 C6 C7 173.7(13) .
C4 C5 C6 C7 3(2) .
N1 Ag1 N6 C20 -122.6(15) .
N4 Ag1 N6 C20 -8.1(9) .
N3 Ag1 N6 C20 -177.0(10) .
Ag1 Ag1 N6 C20 121.1(10) 2_666
N1 Ag1 N6 C24 71.1(19) .
N4 Ag1 N6 C24 -174.3(11) .
N3 Ag1 N6 C24 16.8(11) .
Ag1 Ag1 N6 C24 -45.1(11) 2_666
N3 C6 C7 C8 -1(2) .
C5 C6 C7 C8 179.3(13) .
C6 C7 C8 C9 2(2) .
C7 C8 C9 C10 -2(3) .
C8 C9 C10 N3 0(2) .
C6 N3 C10 C9 2(2) .
Ag1 N3 C10 C9 168.4(11) .
N2 C3 C11 C16 -19(2) .
C4 C3 C11 C16 160.4(14) .
N2 C3 C11 C12 158.3(13) .
C4 C3 C11 C12 -22(2) .
C16 C11 C12 C13 -1(2) .
C3 C11 C12 C13 -178.7(12) .
C11 C12 C13 C14 1(2) .
C31 O1 C14 C13 -175.9(13) .
C31 O1 C14 C15 5(2) .
C12 C13 C14 O1 -180.0(12) .
C12 C13 C14 C15 -1(2) .
O1 C14 C15 C16 179.9(12) .
C13 C14 C15 C16 1(2) .
C14 C15 C16 C11 -1(2) .
C12 C11 C16 C15 1(2) .
C3 C11 C16 C15 178.7(12) .
N4 N5 C17 C18 -0.3(16) .
N4 N5 C17 C25 -178.6(12) .
N5 C17 C18 C19 2.4(15) .
C25 C17 C18 C19 -179.5(14) .
N5 N4 C19 C18 3.5(15) .
Ag1 N4 C19 C18 179.7(8) .
N5 N4 C19 C20 178.6(10) .
Ag1 N4 C19 C20 -5.2(15) .
C17 C18 C19 N4 -3.9(16) .
C17 C18 C19 C20 -178.0(13) .
C24 N6 C20 C21 -4(2) .
Ag1 N6 C20 C21 -170.7(9) .
C24 N6 C20 C19 175.4(12) .
Ag1 N6 C20 C19 8.6(16) .
N4 C19 C20 N6 -1.7(18) .
C18 C19 C20 N6 172.2(13) .
N4 C19 C20 C21 177.5(12) .
C18 C19 C20 C21 -8(2) .
N6 C20 C21 C22 0(2) .
C19 C20 C21 C22 -178.9(12) .
C20 C21 C22 C23 2(2) .
C21 C22 C23 C24 0(2) .
C20 N6 C24 C23 6(2) .
Ag1 N6 C24 C23 172.2(10) .
C22 C23 C24 N6 -4(2) .
N5 C17 C25 C30 -9(2) .
C18 C17 C25 C30 173.3(14) .
N5 C17 C25 C26 165.3(14) .
C18 C17 C25 C26 -12(2) .
C30 C25 C26 C27 -1(2) .
C17 C25 C26 C27 -175.1(14) .
C25 C26 C27 C28 0(2) .
C43 O5 C28 C27 -172.2(12) .
C43 O5 C28 C29 8.0(19) .
C26 C27 C28 O5 179.0(13) .
C26 C27 C28 C29 -1(2) .
O5 C28 C29 C30 -177.3(13) .
C27 C28 C29 C30 3(2) .
C26 C25 C30 C29 3(2) .
C17 C25 C30 C29 177.4(14) .
C28 C29 C30 C25 -4(2) .
C28 O5 C43 C44 176.9(11) .
O5 C43 C44 C45 -173.0(10) .
C43 C44 C45 C46 -176.7(11) .
C44 C45 C46 C47 178.7(11) .
C45 C46 C47 C48 179.0(12) .
C46 C47 C48 C49 -176.8(12) .
C47 C48 C49 C50 -174.4(12) .
C48 C49 C50 C51 179.4(12) .
C49 C50 C51 C52 -178.5(13) .
C50 C51 C52 C53 -179.2(12) .
C51 C52 C53 C54 -178.1(14) .
C14 O1 C31 C32 176.2(11) .
C32 C33 C34 C35 179.1(11) .
C33 C34 C35 C36 -179.9(10) .
C37 C36 C35 C34 177.7(12) .
O1 C31 C32 C33 175.9(11) .
C34 C33 C32 C31 179.2(10) .
C35 C36 C37 C38 179.5(11) .
C36 C37 C38 C39 172.7(13) .
C37 C38 C39 C40 -175.7(13) .
C41 C40 C39 C38 163.2(15) .
C39 C40 C41 C42 154.7(17) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159108
