#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:39:56 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704810.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_7704810
loop_
_publ_author_name
'Savić, Nada D'
'Petković, Branka B'
'Vojnovic, Sandra'
'Mojicevic, Marija'
'Wadepohl, Hubert'
'Olaifa, Kayode'
'Marsili, Enrico'
'Nikodinovic-Runic, Jasmina'
'Djuran, Miloš I'
'Glišić, Biljana Đ'
_publ_section_title
;
 Dinuclear silver(i) complexes with a pyridine-based macrocyclic type of
 ligand as antimicrobial agents against clinically relevant species: the
 influence of the counteranion on the structure diversification of the
 complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10880
_journal_page_last               10894
_journal_paper_doi               10.1039/d0dt01272f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H44 Ag2 N9 O3, 1.68(H2 O), N O3'
_chemical_formula_sum            'C34 H47.36 Ag2 N10 O7.68'
_chemical_formula_weight         934.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ex_bg4
_audit_creation_date             2020-03-23
_audit_creation_method
;
encif (version 1.112)

encifer (version_id = 235324.64)

Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                68.521(16)
_cell_angle_beta                 89.266(8)
_cell_angle_gamma                80.532(7)
_cell_formula_units_Z            2
_cell_length_a                   8.935(5)
_cell_length_b                   13.293(7)
_cell_length_c                   17.094(8)
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.45
_cell_volume                     1861.1(17)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction).
Standard uncertainties of the cell constants include systematic error
contributions from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.37A (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_collimation    'monocapillary collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.854
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7621
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+1.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             7621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01272f2.cif
_cod_data_source_block           ex_bg4
_cod_depositor_comments
'Adding full bibliography for 7704810--7704812.cif.'
_cod_database_code               7704810
_audit_block_refno               2924
_audit_block_usercomment         BG107
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.842
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Same fragment restrains
{N10A, O10A, O11A, O12A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N10A, O10A, O11A, O12A}
{N10A, O10A, O11A, O12A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N10B, O10B, O11B, O12B}
3. Others
 Sof(N10B)=Sof(O10B)=Sof(O11B)=Sof(O12B)=1-FVAR(1)
 Sof(N10A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(O91)=Sof(H91A)=Sof(H91B)=FVAR(1)
4.a Free rotating group:
 O4(H4C,H4D), O91(H91A,H91B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C17(H17A,H17B), C23(H23A,H23B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
  C34(H34)
;
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.09316(3) 0.84853(2) 0.42908(2) 0.01591(8) Uani 1 1 d . . . . .
Ag2 Ag 0.08829(3) 0.84538(2) 0.15721(2) 0.01605(8) Uani 1 1 d . . . . .
O1 O -0.0263(3) 0.8190(2) 0.30214(16) 0.0266(6) Uani 1 1 d . . . . .
O2 O -0.2335(3) 0.8399(3) 0.36467(19) 0.0450(8) Uani 1 1 d . . . . .
O3 O -0.2391(4) 0.8094(3) 0.2498(2) 0.0590(11) Uani 1 1 d . . . . .
N1 N 0.3165(3) 0.9602(2) 0.40315(17) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.3523(3) 0.7133(2) 0.47035(16) 0.0119(6) Uani 1 1 d . . . . .
N3 N 0.3452(3) 0.7195(2) 0.18031(16) 0.0123(6) Uani 1 1 d . . . . .
N4 N 0.3083(3) 0.9655(2) 0.11552(17) 0.0135(6) Uani 1 1 d . . . . .
N5 N -0.0099(3) 1.0302(2) 0.38119(18) 0.0196(7) Uani 1 1 d . . . . .
N6 N 0.0570(3) 0.6831(2) 0.52454(17) 0.0172(6) Uani 1 1 d . . . . .
N7 N 0.0514(3) 0.6842(2) 0.14862(18) 0.0180(6) Uani 1 1 d . . . . .
N8 N -0.0208(3) 1.0242(2) 0.10804(18) 0.0185(7) Uani 1 1 d . . . . .
N9 N -0.1667(3) 0.8219(2) 0.3055(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.4261(4) 0.8865(3) 0.4721(2) 0.0158(7) Uani 1 1 d . . . . .
H1A H 0.379306 0.877180 0.526581 0.019 Uiso 1 1 calc R . . . .
H1B H 0.516630 0.921159 0.470639 0.019 Uiso 1 1 calc R . . . .
C2 C 0.4763(4) 0.7744(3) 0.4670(2) 0.0148(7) Uani 1 1 d . . . . .
H2A H 0.528110 0.783790 0.413909 0.018 Uiso 1 1 calc R . . . .
H2B H 0.551265 0.730195 0.514149 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3803(4) 0.6442(3) 0.4194(2) 0.0151(7) Uani 1 1 d . . . . .
H3A H 0.314604 0.587426 0.437279 0.018 Uiso 1 1 calc R . . . .
H3B H 0.487412 0.606512 0.429153 0.018 Uiso 1 1 calc R . . . .
C4 C 0.3484(4) 0.7117(3) 0.3265(2) 0.0155(7) Uani 1 1 d . . . . .
H4A H 0.414594 0.768216 0.309324 0.019 Uiso 1 1 calc R . . . .
H4B H 0.241751 0.750360 0.317656 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3731(4) 0.6458(3) 0.2694(2) 0.0136(7) Uani 1 1 d . . . . .
H5A H 0.478685 0.605197 0.278550 0.016 Uiso 1 1 calc R . . . .
H5B H 0.303395 0.591751 0.283644 0.016 Uiso 1 1 calc R . . . .
C6 C 0.4698(4) 0.7814(3) 0.1492(2) 0.0160(7) Uani 1 1 d . . . . .
H6A H 0.544988 0.739376 0.124624 0.019 Uiso 1 1 calc R . . . .
H6B H 0.521437 0.788554 0.197297 0.019 Uiso 1 1 calc R . . . .
C7 C 0.4168(4) 0.8952(3) 0.0833(2) 0.0168(7) Uani 1 1 d . . . . .
H7A H 0.506202 0.931009 0.063546 0.020 Uiso 1 1 calc R . . . .
H7B H 0.367884 0.888009 0.034381 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3844(4) 1.0007(3) 0.1739(2) 0.0175(8) Uani 1 1 d . . . . .
H8A H 0.413240 1.072944 0.142124 0.021 Uiso 1 1 calc R . . . .
H8B H 0.479121 0.947697 0.197703 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2878(4) 1.0098(3) 0.2464(2) 0.0146(7) Uani 1 1 d . . . . .
H9A H 0.220932 1.082446 0.227770 0.018 Uiso 1 1 calc R . . . .
H9B H 0.222692 0.952662 0.262760 0.018 Uiso 1 1 calc R . . . .
C10 C 0.3895(4) 0.9958(3) 0.3219(2) 0.0158(7) Uani 1 1 d . . . . .
H10A H 0.481389 0.941272 0.324997 0.019 Uiso 1 1 calc R . . . .
H10B H 0.422765 1.066574 0.312778 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2374(4) 1.0544(3) 0.4209(2) 0.0186(8) Uani 1 1 d . . . . .
H11A H 0.301683 1.112032 0.405498 0.022 Uiso 1 1 calc R . . . .
H11B H 0.222620 1.031393 0.482060 0.022 Uiso 1 1 calc R . . . .
C12 C 0.0852(4) 1.1018(3) 0.3738(2) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.0424(5) 1.2131(3) 0.3293(2) 0.0282(9) Uani 1 1 d . . . . .
H13 H 0.112510 1.261771 0.323090 0.034 Uiso 1 1 calc R . . . .
C14 C -0.1040(5) 1.2527(4) 0.2939(2) 0.0353(11) Uani 1 1 d . . . . .
H14 H -0.136400 1.329089 0.264097 0.042 Uiso 1 1 calc R . . . .
C15 C -0.2014(5) 1.1807(4) 0.3022(2) 0.0349(11) Uani 1 1 d . . . . .
H15 H -0.302549 1.206204 0.278661 0.042 Uiso 1 1 calc R . . . .
C16 C -0.1501(4) 1.0699(3) 0.3454(2) 0.0274(9) Uani 1 1 d . . . . .
H16 H -0.217452 1.019940 0.349923 0.033 Uiso 1 1 calc R . . . .
C17 C 0.3277(4) 0.6477(3) 0.5580(2) 0.0152(7) Uani 1 1 d . . . . .
H17A H 0.332381 0.692358 0.593004 0.018 Uiso 1 1 calc R . . . .
H17B H 0.410174 0.583281 0.578991 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1761(4) 0.6087(3) 0.5676(2) 0.0155(7) Uani 1 1 d . . . . .
C19 C 0.1602(4) 0.5041(3) 0.6200(2) 0.0225(8) Uani 1 1 d . . . . .
H19 H 0.246683 0.452118 0.648923 0.027 Uiso 1 1 calc R . . . .
C20 C 0.0163(4) 0.4755(3) 0.6301(2) 0.0257(9) Uani 1 1 d . . . . .
H20 H 0.002934 0.403913 0.665724 0.031 Uiso 1 1 calc R . . . .
C21 C -0.1059(4) 0.5528(3) 0.5876(2) 0.0242(9) Uani 1 1 d . . . . .
H21 H -0.205962 0.536450 0.594616 0.029 Uiso 1 1 calc R . . . .
C22 C -0.0808(4) 0.6548(3) 0.5342(2) 0.0226(8) Uani 1 1 d . . . . .
H22 H -0.165178 0.707146 0.503045 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3229(4) 0.6574(3) 0.1273(2) 0.0174(8) Uani 1 1 d . . . . .
H23A H 0.405223 0.592829 0.141738 0.021 Uiso 1 1 calc R . . . .
H23B H 0.331515 0.704155 0.067699 0.021 Uiso 1 1 calc R . . . .
C24 C 0.1723(4) 0.6185(3) 0.1362(2) 0.0190(8) Uani 1 1 d . . . . .
C25 C 0.1592(5) 0.5211(3) 0.1264(3) 0.0294(9) Uani 1 1 d . . . . .
H25 H 0.246353 0.475872 0.117438 0.035 Uiso 1 1 calc R . . . .
C26 C 0.0187(5) 0.4910(3) 0.1297(3) 0.0380(11) Uani 1 1 d . . . . .
H26 H 0.007616 0.424819 0.122810 0.046 Uiso 1 1 calc R . . . .
C27 C -0.1065(5) 0.5581(3) 0.1433(3) 0.0342(10) Uani 1 1 d . . . . .
H27 H -0.204975 0.539180 0.145906 0.041 Uiso 1 1 calc R . . . .
C28 C -0.0841(5) 0.6533(3) 0.1528(2) 0.0281(9) Uani 1 1 d . . . . .
H28 H -0.169412 0.699201 0.162805 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2204(4) 1.0595(3) 0.0475(2) 0.0210(8) Uani 1 1 d . . . . .
H29A H 0.205018 1.037901 -0.001048 0.025 Uiso 1 1 calc R . . . .
H29B H 0.279382 1.120345 0.028792 0.025 Uiso 1 1 calc R . . . .
C30 C 0.0678(4) 1.0995(3) 0.0742(2) 0.0186(8) Uani 1 1 d . . . . .
C31 C 0.0202(5) 1.2097(3) 0.0603(2) 0.0256(9) Uani 1 1 d . . . . .
H31 H 0.086490 1.261265 0.037886 0.031 Uiso 1 1 calc R . . . .
C32 C -0.1264(5) 1.2432(3) 0.0797(2) 0.0326(11) Uani 1 1 d . . . . .
H32 H -0.162006 1.318319 0.070152 0.039 Uiso 1 1 calc R . . . .
C33 C -0.2198(5) 1.1665(4) 0.1129(2) 0.0318(10) Uani 1 1 d . . . . .
H33 H -0.321221 1.187676 0.125571 0.038 Uiso 1 1 calc R . . . .
C34 C -0.1618(4) 1.0578(3) 0.1273(2) 0.0258(9) Uani 1 1 d . . . . .
H34 H -0.224567 1.004340 0.151907 0.031 Uiso 1 1 calc R . . . .
O4 O -0.6209(5) 0.3081(3) 0.0302(2) 0.0723(12) Uani 1 1 d . . . . .
H4C H -0.589567 0.302308 0.085648 0.108 Uiso 1 1 d G . . . .
H4D H -0.633487 0.384297 -0.005943 0.108 Uiso 1 1 d G . . . .
N10A N -0.5590(5) 0.3321(4) 0.2548(3) 0.0300(13) Uani 0.683(5) 1 d D . P A 1
O10A O -0.6144(5) 0.3128(4) 0.3238(3) 0.0451(14) Uani 0.683(5) 1 d D . P A 1
O11A O -0.4706(6) 0.4013(4) 0.2309(3) 0.0347(13) Uani 0.683(5) 1 d D . P A 1
O12A O -0.5878(6) 0.2828(4) 0.2087(3) 0.0376(13) Uani 0.683(5) 1 d D . P A 1
O91 O -0.373(2) 0.4645(18) 0.0679(8) 0.036(3) Uani 0.683(5) 1 d . . P A 1
H91A H -0.430794 0.432167 0.047991 0.054 Uiso 0.683(5) 1 d G . P A 1
H91B H -0.394231 0.446980 0.120499 0.054 Uiso 0.683(5) 1 d G . P A 1
N10B N -0.4390(11) 0.4048(8) 0.1530(7) 0.027(3) Uani 0.317(5) 1 d D . P A 2
O10B O -0.5075(10) 0.3266(7) 0.1685(6) 0.031(2) Uani 0.317(5) 1 d D . P A 2
O11B O -0.3981(14) 0.4307(9) 0.2112(7) 0.038(3) Uani 0.317(5) 1 d D . P A 2
O12B O -0.410(5) 0.456(4) 0.0777(14) 0.045(8) Uani 0.317(5) 1 d D . P A 2
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'
Ag Ag -0.8971 1.1015 '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'
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
N2 Ag1 N1 70.40(9) . . ?
N5 Ag1 N1 72.19(10) . . ?
N5 Ag1 N2 142.56(10) . . ?
N5 Ag1 N6 141.40(11) . . ?
N6 Ag1 N1 134.00(10) . . ?
N6 Ag1 N2 70.20(10) . . ?
N3 Ag2 O1 108.85(8) . . ?
N7 Ag2 O1 98.06(10) . . ?
N7 Ag2 N3 71.64(10) . . ?
N8 Ag2 O1 90.18(10) . . ?
N8 Ag2 N3 142.23(10) . . ?
N8 Ag2 N7 139.26(10) . . ?
N9 O1 Ag2 116.9(2) . . ?
C1 N1 Ag1 100.74(19) . . ?
C10 N1 Ag1 122.31(19) . . ?
C10 N1 C1 111.5(3) . . ?
C11 N1 Ag1 97.9(2) . . ?
C11 N1 C1 112.4(3) . . ?
C11 N1 C10 111.2(3) . . ?
C2 N2 Ag1 109.88(19) . . ?
C2 N2 C3 111.9(3) . . ?
C2 N2 C17 110.1(3) . . ?
C3 N2 Ag1 113.01(19) . . ?
C17 N2 Ag1 100.20(18) . . ?
C17 N2 C3 111.2(3) . . ?
C5 N3 Ag2 110.95(19) . . ?
C6 N3 Ag2 112.0(2) . . ?
C6 N3 C5 112.0(3) . . ?
C23 N3 Ag2 101.08(19) . . ?
C23 N3 C5 110.8(3) . . ?
C23 N3 C6 109.5(3) . . ?
C8 N4 C7 111.3(3) . . ?
C8 N4 C29 111.7(3) . . ?
C29 N4 C7 112.5(3) . . ?
C12 N5 Ag1 117.3(2) . . ?
C16 N5 Ag1 123.3(3) . . ?
C16 N5 C12 118.1(3) . . ?
C18 N6 Ag1 120.2(2) . . ?
C22 N6 Ag1 121.1(2) . . ?
C22 N6 C18 118.5(3) . . ?
C24 N7 Ag2 117.9(2) . . ?
C28 N7 Ag2 123.7(3) . . ?
C28 N7 C24 118.5(3) . . ?
C30 N8 Ag2 118.2(2) . . ?
C30 N8 C34 118.3(3) . . ?
C34 N8 Ag2 121.9(3) . . ?
O2 N9 O1 119.4(3) . . ?
O3 N9 O1 120.4(3) . . ?
O3 N9 O2 120.2(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.1(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 114.3(3) . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
N2 C3 C4 111.4(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.6(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
N3 C5 C4 110.4(3) . . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
N3 C6 C7 113.2(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N4 C7 C6 112.8(3) . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 H8A 108.8 . . ?
N4 C8 H8B 108.8 . . ?
N4 C8 C9 114.0(3) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.3(3) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N1 C10 C9 114.3(3) . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 112.9(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N5 C12 C11 116.1(3) . . ?
N5 C12 C13 121.9(3) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
N5 C16 C15 122.8(4) . . ?
N5 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
N2 C17 C18 112.3(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N6 C18 C17 116.0(3) . . ?
N6 C18 C19 121.8(3) . . ?
C19 C18 C17 122.2(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
N6 C22 C21 122.9(4) . . ?
N6 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N3 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
N3 C23 C24 114.0(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
N7 C24 C23 117.7(3) . . ?
N7 C24 C25 121.7(4) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(4) . . ?
C28 C27 H27 121.0 . . ?
N7 C28 C27 123.3(4) . . ?
N7 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
N4 C29 H29A 109.1 . . ?
N4 C29 H29B 109.1 . . ?
N4 C29 C30 112.6(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
N8 C30 C29 116.4(3) . . ?
N8 C30 C31 122.3(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
N8 C34 C33 123.1(4) . . ?
N8 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
H4C O4 H4D 107.7 . . ?
O10A N10A O11A 119.7(5) . . ?
O10A N10A O12A 120.6(6) . . ?
O12A N10A O11A 119.7(5) . . ?
H91A O91 H91B 104.5 . . ?
O10B N10B O11B 120.0(12) . . ?
O10B N10B O12B 118.7(19) . . ?
O11B N10B O12B 121(2) . . ?
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 N1 2.618(3) . ?
Ag1 N2 2.614(3) . ?
Ag1 N5 2.278(3) . ?
Ag1 N6 2.279(3) . ?
Ag2 O1 2.593(3) . ?
Ag2 N3 2.550(3) . ?
Ag2 N7 2.277(3) . ?
Ag2 N8 2.259(3) . ?
O1 N9 1.250(4) . ?
O2 N9 1.246(4) . ?
O3 N9 1.231(4) . ?
N1 C1 1.475(4) . ?
N1 C10 1.475(4) . ?
N1 C11 1.463(4) . ?
N2 C2 1.467(4) . ?
N2 C3 1.473(4) . ?
N2 C17 1.467(4) . ?
N3 C5 1.476(4) . ?
N3 C6 1.471(4) . ?
N3 C23 1.466(4) . ?
N4 C7 1.477(4) . ?
N4 C8 1.462(4) . ?
N4 C29 1.472(4) . ?
N5 C12 1.349(5) . ?
N5 C16 1.337(5) . ?
N6 C18 1.339(4) . ?
N6 C22 1.337(4) . ?
N7 C24 1.339(5) . ?
N7 C28 1.334(5) . ?
N8 C30 1.337(5) . ?
N8 C34 1.344(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.506(5) . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(5) . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(5) . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.508(5) . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(6) . ?
C34 H34 0.9500 . ?
O4 H4C 0.9630 . ?
O4 H4D 0.9625 . ?
N10A O10A 1.227(6) . ?
N10A O11A 1.263(7) . ?
N10A O12A 1.247(6) . ?
O91 H91A 0.8696 . ?
O91 H91B 0.8702 . ?
N10B O10B 1.236(11) . ?
N10B O11B 1.242(12) . ?
N10B O12B 1.261(18) . ?
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
_geom_hbond_publ_flag
O4 H4C O10B 0.96 1.76 2.690(10) 162.4 . yes
O4 H4D O91 0.96 1.91 2.86(2) 170.2 2_465 yes
O91 H91B O11A 0.87 1.91 2.775(13) 170.6 . yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 60.7(3) . . . . ?
Ag1 N1 C10 C9 26.0(4) . . . . ?
Ag1 N1 C11 C12 -50.1(3) . . . . ?
Ag1 N2 C2 C1 20.5(3) . . . . ?
Ag1 N2 C3 C4 47.2(3) . . . . ?
Ag1 N2 C17 C18 48.2(3) . . . . ?
Ag1 N5 C12 C11 -17.3(4) . . . . ?
Ag1 N5 C12 C13 166.0(3) . . . . ?
Ag1 N5 C16 C15 -167.1(3) . . . . ?
Ag1 N6 C18 C17 8.6(4) . . . . ?
Ag1 N6 C18 C19 -173.9(3) . . . . ?
Ag1 N6 C22 C21 175.9(3) . . . . ?
Ag2 O1 N9 O2 -160.4(3) . . . . ?
Ag2 O1 N9 O3 18.1(4) . . . . ?
Ag2 N3 C5 C4 -51.4(3) . . . . ?
Ag2 N3 C6 C7 -22.0(3) . . . . ?
Ag2 N3 C23 C24 -44.4(3) . . . . ?
Ag2 N7 C24 C23 -1.1(4) . . . . ?
Ag2 N7 C24 C25 -177.0(3) . . . . ?
Ag2 N7 C28 C27 176.6(3) . . . . ?
Ag2 N8 C30 C29 18.3(4) . . . . ?
Ag2 N8 C30 C31 -164.8(3) . . . . ?
Ag2 N8 C34 C33 166.4(3) . . . . ?
N1 C1 C2 N2 -59.8(4) . . . . ?
N1 C11 C12 N5 51.9(4) . . . . ?
N1 C11 C12 C13 -131.4(3) . . . . ?
N2 C3 C4 C5 -179.4(3) . . . . ?
N2 C17 C18 N6 -43.7(4) . . . . ?
N2 C17 C18 C19 138.8(3) . . . . ?
N3 C6 C7 N4 60.9(4) . . . . ?
N3 C23 C24 N7 35.6(4) . . . . ?
N3 C23 C24 C25 -148.4(3) . . . . ?
N4 C8 C9 C10 154.8(3) . . . . ?
N4 C29 C30 N8 -53.3(4) . . . . ?
N4 C29 C30 C31 129.9(3) . . . . ?
N5 C12 C13 C14 2.4(5) . . . . ?
N6 C18 C19 C20 -1.5(5) . . . . ?
N7 C24 C25 C26 -0.2(6) . . . . ?
N8 C30 C31 C32 -2.1(5) . . . . ?
C1 N1 C10 C9 145.1(3) . . . . ?
C1 N1 C11 C12 -155.2(3) . . . . ?
C2 N2 C3 C4 -77.5(3) . . . . ?
C2 N2 C17 C18 163.9(3) . . . . ?
C3 N2 C2 C1 146.9(3) . . . . ?
C3 N2 C17 C18 -71.5(3) . . . . ?
C3 C4 C5 N3 -177.7(3) . . . . ?
C5 N3 C6 C7 -147.4(3) . . . . ?
C5 N3 C23 C24 73.2(4) . . . . ?
C6 N3 C5 C4 74.6(3) . . . . ?
C6 N3 C23 C24 -162.8(3) . . . . ?
C7 N4 C8 C9 -144.8(3) . . . . ?
C7 N4 C29 C30 153.2(3) . . . . ?
C8 N4 C7 C6 72.4(4) . . . . ?
C8 N4 C29 C30 -80.8(4) . . . . ?
C8 C9 C10 N1 -157.2(3) . . . . ?
C10 N1 C1 C2 -70.6(4) . . . . ?
C10 N1 C11 C12 79.1(4) . . . . ?
C11 N1 C1 C2 163.9(3) . . . . ?
C11 N1 C10 C9 -88.7(3) . . . . ?
C11 C12 C13 C14 -174.1(3) . . . . ?
C12 N5 C16 C15 -0.6(5) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 N5 1.5(6) . . . . ?
C16 N5 C12 C11 175.3(3) . . . . ?
C16 N5 C12 C13 -1.4(5) . . . . ?
C17 N2 C2 C1 -88.9(3) . . . . ?
C17 N2 C3 C4 159.0(3) . . . . ?
C17 C18 C19 C20 175.9(3) . . . . ?
C18 N6 C22 C21 1.0(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C20 C21 C22 N6 -2.6(6) . . . . ?
C22 N6 C18 C17 -176.5(3) . . . . ?
C22 N6 C18 C19 1.1(5) . . . . ?
C23 N3 C5 C4 -162.8(3) . . . . ?
C23 N3 C6 C7 89.4(3) . . . . ?
C23 C24 C25 C26 -176.0(4) . . . . ?
C24 N7 C28 C27 -1.3(6) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 N7 0.8(6) . . . . ?
C28 N7 C24 C23 177.0(3) . . . . ?
C28 N7 C24 C25 1.0(5) . . . . ?
C29 N4 C7 C6 -161.4(3) . . . . ?
C29 N4 C8 C9 88.5(4) . . . . ?
C29 C30 C31 C32 174.6(3) . . . . ?
C30 N8 C34 C33 0.7(5) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 N8 -2.1(6) . . . . ?
C34 N8 C30 C29 -175.4(3) . . . . ?
C34 N8 C30 C31 1.4(5) . . . . ?
