#------------------------------------------------------------------------------
#$Date: 2025-04-12 03:22:58 +0200 (Sat 12 de Apr de 2025) $
#$Revision: 299288 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/02/7250286.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_7250286
loop_
_publ_author_name
'Elzein, Ahmed'
'Al Jomeh, Ghadah Abdullah S.'
'Tizzard, Graham J.'
'Coles, Simon J.'
'Banti, Christina N.'
'Hadjikakou, Sotiris K.'
'Kostakis, George E.'
_publ_section_title
;
 Investigating the antimicrobial activity of 1-heteroaryl benzotriazole
 silver compounds
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              11431
_journal_page_last               11440
_journal_paper_doi               10.1039/D5RA01072A
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H20 Ag N9 O3'
_chemical_formula_sum            'C30 H20 Ag N9 O3'
_chemical_formula_weight         662.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-19
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r7033)
;
_audit_update_record
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.206(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5565(8)
_cell_length_b                   3.81000(10)
_cell_length_c                   25.8471(9)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.9180
_cell_measurement_theta_min      2.3950
_cell_volume                     2523.66(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00  20.00   0.00    --   900
  2  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00   0.00  850
  3  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00 120.00  850
  4  ω   -135.00  35.00   0.20    0.20    --   40.00   0.00 240.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102330000
_diffrn_orient_matrix_UB_12      -0.0422711000
_diffrn_orient_matrix_UB_13      -0.0412278000
_diffrn_orient_matrix_UB_21      0.0302846000
_diffrn_orient_matrix_UB_22      0.1631546000
_diffrn_orient_matrix_UB_23      -0.0036408000
_diffrn_orient_matrix_UB_31      0.0249847000
_diffrn_orient_matrix_UB_32      -0.2147610000
_diffrn_orient_matrix_UB_33      0.0053001000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0402
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        38.618
_diffrn_reflns_theta_max         39.936
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method 'The material was used as supplied'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                3432
_reflns_number_total             4318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01072a2.cif
_cod_data_source_block           2022ncs0490_dls_v
_cod_original_cell_volume        2523.65(14)
_cod_database_code               7250286
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C30 H20 Ag N9 O3'
_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   0.982
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id GA171
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.165
_oxdiff_exptl_absorpt_empirical_full_min 0.220
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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_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 0.50457(4) 0.7124(3) 0.38349(4) 0.0472(4) Uani 1 1 d . . . . .
O1 O 0.4615(4) 0.680(3) 0.2880(4) 0.051(3) Uani 1 1 d . . . . .
O2 O 0.5371(3) 0.942(4) 0.3108(4) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.4957(4) 0.880(4) 0.2268(4) 0.066(3) Uani 1 1 d . . . . .
N1 N 0.4437(3) 0.985(3) 0.4185(4) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4455(3) 0.975(3) 0.4695(4) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.4020(4) 1.136(3) 0.4763(4) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.3513(3) 1.324(2) 0.5311(4) 0.0239(19) Uani 1 1 d . . . . .
N5 N 0.5655(3) 0.419(3) 0.4443(4) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.5601(3) 0.415(3) 0.4929(4) 0.033(2) Uani 1 1 d . . . . .
N7 N 0.6026(4) 0.255(2) 0.5259(4) 0.027(2) Uani 1 1 d . . . . .
N8 N 0.6464(3) 0.065(3) 0.6096(3) 0.0246(19) Uani 1 1 d . . . . .
N9 N 0.4982(4) 0.830(3) 0.2740(5) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.3987(5) 1.162(3) 0.3913(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.3813(6) 1.236(3) 0.3381(6) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.400710 1.171097 0.313543 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3340(5) 1.410(4) 0.3213(5) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.320221 1.465537 0.284426 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3068(5) 1.504(3) 0.3584(5) 0.034(3) Uani 1 1 d . . . . .
H4 H 0.274276 1.621090 0.345759 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3240(4) 1.438(3) 0.4117(5) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.305074 1.508786 0.436397 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3717(5) 1.257(3) 0.4282(5) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.3952(4) 1.168(3) 0.5286(5) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.4340(4) 1.038(3) 0.5732(4) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.464092 0.921772 0.568490 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4267(4) 1.086(4) 0.6226(5) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.452356 1.007388 0.653441 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3806(5) 1.253(3) 0.6284(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.3703(5) 1.318(3) 0.6788(5) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.394668 1.244709 0.710809 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3257(4) 1.486(3) 0.6815(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.319259 1.530201 0.715335 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2896(4) 1.593(3) 0.6348(5) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.258584 1.708202 0.637293 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2977(4) 1.536(3) 0.5846(5) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.272488 1.606080 0.552955 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3447(4) 1.371(3) 0.5819(4) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.6134(5) 0.260(3) 0.4445(5) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.6355(6) 0.215(3) 0.4025(6) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.618336 0.280804 0.366749 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6852(5) 0.063(4) 0.4164(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.703184 0.032258 0.389365 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7092(4) -0.043(4) 0.4683(5) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.742824 -0.147303 0.475577 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6861(4) -0.004(3) 0.5095(4) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.702558 -0.081298 0.544900 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6372(4) 0.154(3) 0.4965(4) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.6053(5) 0.213(3) 0.5807(5) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.5624(4) 0.341(3) 0.5996(5) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.533362 0.454779 0.576305 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5654(5) 0.293(3) 0.6523(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.538356 0.377348 0.666829 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6089(4) 0.115(3) 0.6856(5) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.6142(4) 0.058(4) 0.7412(5) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.587707 0.134650 0.757224 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6574(5) -0.107(3) 0.7711(5) 0.033(3) Uani 1 1 d . . . . .
H27 H 0.660873 -0.145290 0.808247 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6971(5) -0.223(3) 0.7483(5) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.726372 -0.346545 0.769483 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6931(5) -0.156(3) 0.6946(5) 0.029(2) Uani 1 1 d . . . . .
H29 H 0.720573 -0.225799 0.679494 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6494(4) 0.012(3) 0.6626(4) 0.024(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 0.0081 0.0038 '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 -0.2198 2.1767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0147 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0243 0.0140 '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
O2 Ag1 O1 53.2(3) . . ?
N1 Ag1 O1 103.3(4) . . ?
N1 Ag1 O2 124.9(4) . . ?
N5 Ag1 O1 138.4(4) . . ?
N5 Ag1 O2 112.7(4) . . ?
N5 Ag1 N1 113.8(4) . . ?
N9 O1 Ag1 94.3(7) . . ?
N9 O2 Ag1 94.3(7) . . ?
N2 N1 Ag1 122.7(8) . . ?
N2 N1 C1 108.9(9) . . ?
C1 N1 Ag1 128.3(8) . . ?
N1 N2 N3 108.0(9) . . ?
N2 N3 C6 110.4(9) . . ?
N2 N3 C7 119.2(9) . . ?
C6 N3 C7 130.3(10) . . ?
C7 N4 C15 115.9(10) . . ?
N6 N5 Ag1 116.3(7) . . ?
N6 N5 C16 108.6(9) . . ?
C16 N5 Ag1 134.7(8) . . ?
N5 N6 N7 109.0(9) . . ?
N6 N7 C21 109.8(9) . . ?
N6 N7 C22 119.6(9) . . ?
C21 N7 C22 130.6(10) . . ?
C22 N8 C30 117.8(9) . . ?
O1 N9 O2 118.1(11) . . ?
O3 N9 O1 120.9(11) . . ?
O3 N9 O2 120.9(12) . . ?
C2 C1 N1 129.1(12) . . ?
C2 C1 C6 122.9(13) . . ?
C6 C1 N1 108.0(11) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(13) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(12) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(11) . . ?
C6 C5 H5 122.1 . . ?
N3 C6 C1 104.6(11) . . ?
N3 C6 C5 134.8(11) . . ?
C1 C6 C5 120.5(11) . . ?
N3 C7 C8 119.9(10) . . ?
N4 C7 N3 114.8(10) . . ?
N4 C7 C8 125.3(10) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(11) . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 123.5(11) . . ?
C15 C10 C9 117.8(11) . . ?
C15 C10 C11 118.6(11) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(11) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(10) . . ?
C15 C14 H14 120.9 . . ?
N4 C15 C10 123.1(10) . . ?
N4 C15 C14 116.0(10) . . ?
C10 C15 C14 120.8(11) . . ?
C17 C16 N5 128.6(12) . . ?
C17 C16 C21 123.4(12) . . ?
C21 C16 N5 108.0(11) . . ?
C16 C17 H17 122.6 . . ?
C16 C17 C18 114.8(12) . . ?
C18 C17 H17 122.6 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(11) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.5(11) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 122.0 . . ?
C19 C20 C21 116.0(11) . . ?
C21 C20 H20 122.0 . . ?
N7 C21 C20 134.2(11) . . ?
C16 C21 N7 104.5(10) . . ?
C16 C21 C20 121.2(11) . . ?
N7 C22 C23 117.9(10) . . ?
N8 C22 N7 116.7(10) . . ?
N8 C22 C23 125.4(11) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.0(11) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(11) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 122.3(10) . . ?
C30 C25 C24 117.7(11) . . ?
C30 C25 C26 119.9(10) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(10) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(11) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(11) . . ?
C30 C29 H29 119.7 . . ?
N8 C30 C25 122.1(10) . . ?
N8 C30 C29 118.8(10) . . ?
C29 C30 C25 119.1(10) . . ?
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 O1 2.436(10) . ?
Ag1 O2 2.426(10) . ?
Ag1 N1 2.298(10) . ?
Ag1 N5 2.237(10) . ?
O1 N9 1.261(15) . ?
O2 N9 1.278(14) . ?
O3 N9 1.220(15) . ?
N1 N2 1.307(13) . ?
N1 C1 1.392(17) . ?
N2 N3 1.361(13) . ?
N3 C6 1.372(16) . ?
N3 C7 1.414(15) . ?
N4 C7 1.326(15) . ?
N4 C15 1.383(14) . ?
N5 N6 1.302(13) . ?
N5 C16 1.408(16) . ?
N6 N7 1.365(13) . ?
N7 C21 1.390(16) . ?
N7 C22 1.408(16) . ?
N8 C22 1.282(15) . ?
N8 C30 1.366(13) . ?
C1 C2 1.360(19) . ?
C1 C6 1.382(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(17) . ?
C7 C8 1.418(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.354(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(17) . ?
C10 C11 1.420(18) . ?
C10 C15 1.398(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(15) . ?
C16 C17 1.374(19) . ?
C16 C21 1.388(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(16) . ?
C22 C23 1.438(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(17) . ?
C25 C26 1.424(16) . ?
C25 C30 1.413(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.359(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(16) . ?
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 O1 N9 O2 -3.2(13) . . . . ?
Ag1 O1 N9 O3 179.5(13) . . . . ?
Ag1 O2 N9 O1 3.2(13) . . . . ?
Ag1 O2 N9 O3 -179.5(12) . . . . ?
Ag1 N1 N2 N3 -175.3(7) . . . . ?
Ag1 N1 C1 C2 -4.5(18) . . . . ?
Ag1 N1 C1 C6 175.0(8) . . . . ?
Ag1 N5 N6 N7 -174.3(7) . . . . ?
Ag1 N5 C16 C17 -6.4(19) . . . . ?
Ag1 N5 C16 C21 172.6(9) . . . . ?
N1 N2 N3 C6 -0.7(13) . . . . ?
N1 N2 N3 C7 -178.5(10) . . . . ?
N1 C1 C2 C3 178.5(12) . . . . ?
N1 C1 C6 N3 0.7(12) . . . . ?
N1 C1 C6 C5 -179.3(10) . . . . ?
N2 N1 C1 C2 179.4(12) . . . . ?
N2 N1 C1 C6 -1.1(14) . . . . ?
N2 N3 C6 C1 0.0(12) . . . . ?
N2 N3 C6 C5 180.0(12) . . . . ?
N2 N3 C7 N4 -179.0(10) . . . . ?
N2 N3 C7 C8 1.2(16) . . . . ?
N3 C7 C8 C9 177.7(11) . . . . ?
N4 C7 C8 C9 -2.1(17) . . . . ?
N5 N6 N7 C21 0.4(13) . . . . ?
N5 N6 N7 C22 -178.8(10) . . . . ?
N5 C16 C17 C18 176.6(11) . . . . ?
N5 C16 C21 N7 -0.3(12) . . . . ?
N5 C16 C21 C20 -178.4(10) . . . . ?
N6 N5 C16 C17 -178.5(12) . . . . ?
N6 N5 C16 C21 0.5(13) . . . . ?
N6 N7 C21 C16 -0.1(12) . . . . ?
N6 N7 C21 C20 177.7(12) . . . . ?
N6 N7 C22 N8 -179.3(10) . . . . ?
N6 N7 C22 C23 0.2(15) . . . . ?
N7 C22 C23 C24 178.8(10) . . . . ?
N8 C22 C23 C24 -1.7(18) . . . . ?
C1 N1 N2 N3 1.1(13) . . . . ?
C1 C2 C3 C4 0.6(18) . . . . ?
C2 C1 C6 N3 -179.8(11) . . . . ?
C2 C1 C6 C5 0.2(18) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -1.4(18) . . . . ?
C4 C5 C6 N3 -179.1(12) . . . . ?
C4 C5 C6 C1 1.0(16) . . . . ?
C6 N3 C7 N4 3.7(17) . . . . ?
C6 N3 C7 C8 -176.1(11) . . . . ?
C6 C1 C2 C3 -1.0(18) . . . . ?
C7 N3 C6 C1 177.5(11) . . . . ?
C7 N3 C6 C5 -2(2) . . . . ?
C7 N4 C15 C10 -2.1(15) . . . . ?
C7 N4 C15 C14 -179.7(10) . . . . ?
C7 C8 C9 C10 1.6(17) . . . . ?
C8 C9 C10 C11 -178.9(11) . . . . ?
C8 C9 C10 C15 -1.5(17) . . . . ?
C9 C10 C11 C12 178.8(12) . . . . ?
C9 C10 C15 N4 1.7(16) . . . . ?
C9 C10 C15 C14 179.3(10) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C11 C10 C15 N4 179.3(10) . . . . ?
C11 C10 C15 C14 -3.2(16) . . . . ?
C11 C12 C13 C14 -0.5(18) . . . . ?
C12 C13 C14 C15 -1.3(17) . . . . ?
C13 C14 C15 N4 -179.2(10) . . . . ?
C13 C14 C15 C10 3.1(16) . . . . ?
C15 N4 C7 N3 -177.5(9) . . . . ?
C15 N4 C7 C8 2.3(16) . . . . ?
C15 C10 C11 C12 1.4(17) . . . . ?
C16 N5 N6 N7 -0.6(13) . . . . ?
C16 C17 C18 C19 2.3(18) . . . . ?
C17 C16 C21 N7 178.8(11) . . . . ?
C17 C16 C21 C20 0.7(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 -1.0(18) . . . . ?
C19 C20 C21 N7 -176.5(12) . . . . ?
C19 C20 C21 C16 1.0(17) . . . . ?
C21 N7 C22 N8 1.6(17) . . . . ?
C21 N7 C22 C23 -178.9(11) . . . . ?
C21 C16 C17 C18 -2.2(17) . . . . ?
C22 N7 C21 C16 179.1(10) . . . . ?
C22 N7 C21 C20 -3(2) . . . . ?
C22 N8 C30 C25 -0.1(16) . . . . ?
C22 N8 C30 C29 178.4(11) . . . . ?
C22 C23 C24 C25 -1.4(17) . . . . ?
C23 C24 C25 C26 179.7(12) . . . . ?
C23 C24 C25 C30 3.5(17) . . . . ?
C24 C25 C26 C27 -178.6(12) . . . . ?
C24 C25 C30 N8 -2.8(17) . . . . ?
C24 C25 C30 C29 178.7(11) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C25 C30 N8 -179.2(11) . . . . ?
C26 C25 C30 C29 2.3(17) . . . . ?
C26 C27 C28 C29 2.5(19) . . . . ?
C27 C28 C29 C30 -2.6(18) . . . . ?
C28 C29 C30 N8 -178.4(11) . . . . ?
C28 C29 C30 C25 0.2(17) . . . . ?
C30 N8 C22 N7 -178.1(10) . . . . ?
C30 N8 C22 C23 2.4(17) . . . . ?
C30 C25 C26 C27 -2.4(19) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(4)
2 0.45(4)
