#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:29 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570796.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_1570796
loop_
_publ_author_name
'Hansen, Colin'
'Docherty, Scott R.'
'Cao, Weicheng'
'Yakimov, Alexander V.'
'Copéret, Christophe'
_publ_section_title
;
 ¹⁰⁹Ag NMR chemical shift as a descriptor for Brønsted
 acidity from molecules to materials.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3028
_journal_page_last               3032
_journal_paper_doi               10.1039/d3sc04067d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H37 Ag N2'
_chemical_formula_sum            'C30 H37 Ag N2'
_chemical_formula_weight         533.48
_chemical_name_systematic        (SIMes)AgMes
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fs019
_audit_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7456(3)
_cell_length_b                   16.8545(4)
_cell_length_c                   19.8172(5)
_cell_measurement_reflns_used    18121
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      79.8310
_cell_measurement_theta_min      4.3770
_cell_volume                     5259.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 178.00   0.50    2.40    --  111.50 125.00  90.00  164
  2  ω     99.00 175.00   0.50    2.40    --  111.50  61.00-170.00  152
  3  ω    123.00 160.00   0.50    2.40    --  111.50  30.00-180.00   74
  4  ω     69.00  96.00   0.50    2.40    --  111.50 -77.00 -30.00   54
  5  ω     49.00 102.00   0.50    2.40    --  111.50 -77.00   0.00  106
  6  ω     41.00  66.00   0.50    2.40    --  111.50 -61.00 -30.00   50
  7  ω     43.00  69.00   0.50    2.40    --  111.50 -61.00   0.00   52
  8  ω     42.00  70.00   0.50    2.40    --  111.50 -61.00  51.00   56
  9  ω     41.00  66.00   0.50    2.40    --  111.50 -61.00 120.00   50
 10  ω    -19.00   7.00   0.50    0.60    --   49.52 -61.00  51.00   52
 11  ω     41.00  66.00   0.50    2.40    --  111.50 -61.00-150.00   50
 12  ω     43.00  71.00   0.50    2.40    --  111.50 -61.00-180.00   56
 13  ω     63.00  98.00   0.50    2.40    --  111.50-125.00 -30.00   70
 14  ω    -62.00  21.00   0.50    0.60    --  -49.52  61.00-170.00  166
 15  ω    -63.00 -37.00   0.50    2.40    --  -90.00  61.00-170.00   52
 16  ω    -50.00 -24.00   0.50    2.40    --  -90.00  45.00  30.00   52
 17  ω   -143.00-118.00   0.50    2.40    --  -90.00 -61.00  51.00   50
 18  ω   -102.00 -77.00   0.50    0.60    --  -49.52 -61.00  51.00   50
 19  ω   -120.00 -83.00   0.50    0.60    --  -49.52-125.00-120.00   74
 20  ω   -120.00 -74.00   0.50    0.60    --  -49.52-125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0365134000
_diffrn_orient_matrix_UB_12      0.0780711000
_diffrn_orient_matrix_UB_13      0.0281270000
_diffrn_orient_matrix_UB_21      -0.0762971000
_diffrn_orient_matrix_UB_22      -0.0070962000
_diffrn_orient_matrix_UB_23      -0.0482816000
_diffrn_orient_matrix_UB_31      -0.0491075000
_diffrn_orient_matrix_UB_32      -0.0470045000
_diffrn_orient_matrix_UB_33      0.0540847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27606
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.202
_diffrn_reflns_theta_min         4.444
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_preparation       'Prepared from SMesAgCl and Mes2Mg'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.792
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0372
_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)+(0.0616P)²+6.4436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5370
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04067d2.cif
_cod_data_source_block           exp_1221_auto
_cod_depositor_comments
'Adding full bibliography for 1570794--1570800.cif.'
_cod_database_code               1570796
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Ag'
_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   0.744
_shelx_estimated_absorpt_t_min   0.573
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C17(H17), C15(H15), C26(H26), C24(H24)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C11(H11a,H11b,H11c), C10(H10a,H10b,
 H10c), C29(H29a,H29b,H29c), C21(H21a,H21b,H21c), C19(H19a,H19b,H19c), C30(H30a,
 H30b,H30c), C28(H28a,H28b,H28c)
;
_olex2_exptl_crystal_mounting_method 'XRD Oil and Kapton'
_olex2_submission_original_sample_id CH120
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.788
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.32224(2) 0.61042(2) 0.66653(2) 0.01625(9) Uani 1 1 d . . . . .
N1 N 0.49928(13) 0.56232(13) 0.72045(11) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.44081(13) 0.64937(13) 0.78591(10) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.21892(14) 0.61849(13) 0.60019(11) 0.0144(4) Uani 1 1 d . . . . .
C7 C 0.08751(16) 0.63112(16) 0.50089(12) 0.0204(5) Uani 1 1 d . . . . .
C9 C 0.17849(13) 0.55100(14) 0.57316(12) 0.0161(5) Uani 1 1 d . . . . .
C14 C 0.38281(15) 0.78185(15) 0.76473(12) 0.0196(5) Uani 1 1 d . . . . .
C16 C 0.28269(16) 0.83957(17) 0.84450(13) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.12692(14) 0.69827(14) 0.52686(12) 0.0177(4) Uani 1 1 d . . . . .
H6 H 0.109946 0.749116 0.511183 0.021 Uiso 1 1 calc R U . . .
C8 C 0.11381(15) 0.55731(14) 0.52493(12) 0.0198(5) Uani 1 1 d . . . . .
H8 H 0.087407 0.510541 0.508313 0.024 Uiso 1 1 calc R U . . .
C5 C 0.19121(14) 0.69277(14) 0.57570(12) 0.0167(4) Uani 1 1 d . . . . .
C12 C 0.02123(17) 0.63852(17) 0.44615(13) 0.0277(5) Uani 1 1 d . . . . .
H12A H -0.031994 0.657915 0.465779 0.042 Uiso 1 1 calc R U . . .
H12B H 0.011657 0.586494 0.425423 0.042 Uiso 1 1 calc R U . . .
H12C H 0.041015 0.675960 0.411734 0.042 Uiso 1 1 calc R U . . .
C13 C 0.38616(15) 0.71378(15) 0.80508(12) 0.0201(5) Uani 1 1 d . . . . .
C17 C 0.28804(16) 0.77124(17) 0.88337(13) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.255603 0.767705 0.923675 0.031 Uiso 1 1 calc R U . . .
C1 C 0.43001(16) 0.60646(14) 0.72946(13) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.33017(15) 0.84399(15) 0.78495(13) 0.0206(5) Uani 1 1 d . . . . .
H15 H 0.326466 0.890267 0.757737 0.025 Uiso 1 1 calc R U . . .
C22 C 0.51385(16) 0.50936(16) 0.66463(12) 0.0215(5) Uani 1 1 d . . . . .
C18 C 0.33951(16) 0.70788(16) 0.86497(13) 0.0237(5) Uani 1 1 d . . . . .
C26 C 0.58662(16) 0.48055(17) 0.56134(14) 0.0282(5) Uani 1 1 d . . . . .
H26 H 0.624925 0.495848 0.526661 0.034 Uiso 1 1 calc R U . . .
C20 C 0.43532(16) 0.79007(16) 0.70157(12) 0.0233(5) Uani 1 1 d . . . . .
H20A H 0.493992 0.774182 0.711033 0.035 Uiso 1 1 calc R U . . .
H20B H 0.434353 0.845422 0.686439 0.035 Uiso 1 1 calc R U . . .
H20C H 0.411768 0.755968 0.666163 0.035 Uiso 1 1 calc R U . . .
C27 C 0.57094(16) 0.53277(16) 0.61444(14) 0.0260(5) Uani 1 1 d . . . . .
C23 C 0.47203(16) 0.43611(16) 0.66224(12) 0.0212(5) Uani 1 1 d . . . . .
C25 C 0.54759(16) 0.40654(16) 0.55782(13) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.23243(16) 0.76824(15) 0.59946(15) 0.0268(5) Uani 1 1 d . . . . .
H11A H 0.235343 0.768274 0.648854 0.040 Uiso 1 1 calc R U . . .
H11B H 0.198867 0.813797 0.584183 0.040 Uiso 1 1 calc R U . . .
H11C H 0.289948 0.771848 0.580812 0.040 Uiso 1 1 calc R U . . .
C10 C 0.20626(17) 0.46928(14) 0.59481(14) 0.0240(5) Uani 1 1 d . . . . .
H10A H 0.265017 0.460230 0.580442 0.036 Uiso 1 1 calc R U . . .
H10B H 0.169203 0.429464 0.574029 0.036 Uiso 1 1 calc R U . . .
H10C H 0.202606 0.465018 0.644048 0.036 Uiso 1 1 calc R U . . .
C24 C 0.48999(17) 0.38543(15) 0.60833(13) 0.0229(5) Uani 1 1 d . . . . .
H24 H 0.462368 0.335395 0.605956 0.027 Uiso 1 1 calc R U . . .
C2 C 0.56000(17) 0.56826(17) 0.77768(14) 0.0291(6) Uani 1 1 d . . . . .
H2A H 0.619118 0.574789 0.761606 0.035 Uiso 1 1 calc R U . . .
H2B H 0.556643 0.521214 0.807470 0.035 Uiso 1 1 calc R U . . .
C3 C 0.52826(17) 0.64242(17) 0.81305(14) 0.0271(5) Uani 1 1 d . . . . .
H3A H 0.527984 0.635647 0.862672 0.032 Uiso 1 1 calc R U . . .
H3B H 0.563091 0.689294 0.801197 0.032 Uiso 1 1 calc R U . . .
C29 C 0.40906(17) 0.41208(16) 0.71561(13) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.433056 0.422580 0.760357 0.039 Uiso 1 1 calc R U . . .
H29B H 0.396534 0.355355 0.711262 0.039 Uiso 1 1 calc R U . . .
H29C H 0.356608 0.442658 0.709957 0.039 Uiso 1 1 calc R U . . .
C21 C 0.22811(18) 0.90854(19) 0.86568(16) 0.0331(6) Uani 1 1 d . . . . .
H21A H 0.168465 0.896634 0.855813 0.050 Uiso 1 1 calc R U . . .
H21B H 0.245390 0.956134 0.840821 0.050 Uiso 1 1 calc R U . . .
H21C H 0.234929 0.917741 0.914211 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3455(2) 0.63404(19) 0.90840(15) 0.0331(6) Uani 1 1 d . . . . .
H19A H 0.328628 0.587615 0.881814 0.050 Uiso 1 1 calc R U . . .
H19B H 0.307650 0.639452 0.947387 0.050 Uiso 1 1 calc R U . . .
H19C H 0.404089 0.627322 0.924074 0.050 Uiso 1 1 calc R U . . .
C30 C 0.56793(19) 0.3507(2) 0.50068(14) 0.0334(6) Uani 1 1 d . . . . .
H30A H 0.539447 0.368792 0.459503 0.050 Uiso 1 1 calc R U . . .
H30B H 0.548100 0.297199 0.512101 0.050 Uiso 1 1 calc R U . . .
H30C H 0.629458 0.349631 0.493282 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6148(2) 0.61251(17) 0.61691(18) 0.0356(7) Uani 1 1 d . . . . .
H28A H 0.574182 0.653182 0.631325 0.053 Uiso 1 1 calc R U . . .
H28B H 0.636563 0.625783 0.571981 0.053 Uiso 1 1 calc R U . . .
H28C H 0.662052 0.610246 0.649030 0.053 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
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
C4 Ag1 C1 176.75(9) . . ?
C1 N1 C22 125.4(2) . . ?
C1 N1 C2 112.7(2) . . ?
C22 N1 C2 121.7(2) . . ?
C13 N2 C3 121.3(2) . . ?
C1 N2 C13 123.5(2) . . ?
C1 N2 C3 112.2(2) . . ?
C9 C4 Ag1 122.45(16) . . ?
C9 C4 C5 116.5(2) . . ?
C5 C4 Ag1 120.87(16) . . ?
C6 C7 C8 117.9(2) . . ?
C6 C7 C12 120.5(2) . . ?
C8 C7 C12 121.6(2) . . ?
C4 C9 C10 119.9(2) . . ?
C8 C9 C4 121.8(2) . . ?
C8 C9 C10 118.3(2) . . ?
C13 C14 C20 122.0(2) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 C20 119.7(2) . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 C21 121.4(2) . . ?
C15 C16 C21 119.9(3) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C5 C11 120.6(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C11 118.1(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 119.4(2) . . ?
C18 C13 N2 119.0(2) . . ?
C18 C13 C14 121.5(2) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
N1 C1 Ag1 126.70(18) . . ?
N1 C1 N2 108.0(2) . . ?
N2 C1 Ag1 125.31(18) . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C27 C22 N1 118.3(2) . . ?
C27 C22 C23 121.8(2) . . ?
C23 C22 N1 119.9(2) . . ?
C13 C18 C19 120.5(3) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C19 121.2(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(2) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C27 C28 121.5(3) . . ?
C26 C27 C22 118.2(2) . . ?
C26 C27 C28 120.3(3) . . ?
C22 C23 C29 121.6(2) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C29 120.4(2) . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 C30 120.3(3) . . ?
C24 C25 C30 121.1(3) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 C25 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
N1 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
N1 C2 C3 101.3(2) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
N2 C3 C2 101.7(2) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 C4 2.096(2) . ?
Ag1 C1 2.107(3) . ?
N1 C1 1.332(3) . ?
N1 C22 1.440(3) . ?
N1 C2 1.487(3) . ?
N2 C13 1.436(3) . ?
N2 C1 1.343(3) . ?
N2 C3 1.483(3) . ?
C4 C9 1.409(3) . ?
C4 C5 1.412(3) . ?
C7 C6 1.390(4) . ?
C7 C8 1.395(3) . ?
C7 C12 1.511(3) . ?
C9 C8 1.401(3) . ?
C9 C10 1.507(3) . ?
C14 C13 1.400(3) . ?
C14 C15 1.394(4) . ?
C14 C20 1.506(3) . ?
C16 C17 1.388(4) . ?
C16 C15 1.399(4) . ?
C16 C21 1.505(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(3) . ?
C8 H8 0.9500 . ?
C5 C11 1.504(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C15 H15 0.9500 . ?
C22 C27 1.398(4) . ?
C22 C23 1.400(4) . ?
C18 C19 1.516(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C26 C25 1.392(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 C28 1.512(4) . ?
C23 C24 1.397(4) . ?
C23 C29 1.505(4) . ?
C25 C24 1.397(4) . ?
C25 C30 1.507(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C4 C9 C8 -175.02(17) . . . . ?
Ag1 C4 C9 C10 3.4(3) . . . . ?
Ag1 C4 C5 C6 174.46(17) . . . . ?
Ag1 C4 C5 C11 -3.1(3) . . . . ?
N1 C22 C27 C26 178.4(2) . . . . ?
N1 C22 C27 C28 -1.8(4) . . . . ?
N1 C22 C23 C24 -178.0(2) . . . . ?
N1 C22 C23 C29 2.3(4) . . . . ?
N1 C2 C3 N2 18.9(3) . . . . ?
N2 C13 C18 C17 178.9(2) . . . . ?
N2 C13 C18 C19 -1.0(4) . . . . ?
C4 C9 C8 C7 0.9(4) . . . . ?
C7 C6 C5 C4 0.4(4) . . . . ?
C7 C6 C5 C11 178.1(2) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
C9 C4 C5 C11 -177.8(2) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C14 C13 C18 C19 -178.9(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C16 C17 C18 C19 179.2(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C8 C7 C6 C5 0.0(4) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
C5 C4 C9 C10 178.0(2) . . . . ?
C12 C7 C6 C5 -177.3(2) . . . . ?
C12 C7 C8 C9 176.6(2) . . . . ?
C13 N2 C1 Ag1 -10.8(3) . . . . ?
C13 N2 C1 N1 168.5(2) . . . . ?
C13 N2 C3 C2 -178.8(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C17 C16 C15 C14 -0.7(4) . . . . ?
C1 N1 C22 C27 105.3(3) . . . . ?
C1 N1 C22 C23 -75.5(3) . . . . ?
C1 N1 C2 C3 -16.5(3) . . . . ?
C1 N2 C13 C14 -64.7(3) . . . . ?
C1 N2 C13 C18 117.3(3) . . . . ?
C1 N2 C3 C2 -17.8(3) . . . . ?
C15 C14 C13 N2 -179.1(2) . . . . ?
C15 C14 C13 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C22 N1 C1 Ag1 1.0(4) . . . . ?
C22 N1 C1 N2 -178.4(2) . . . . ?
C22 N1 C2 C3 167.6(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C26 C25 C24 C23 -1.0(4) . . . . ?
C20 C14 C13 N2 -0.3(3) . . . . ?
C20 C14 C13 C18 177.6(2) . . . . ?
C20 C14 C15 C16 -177.8(2) . . . . ?
C27 C22 C23 C24 1.1(4) . . . . ?
C27 C22 C23 C29 -178.5(2) . . . . ?
C27 C26 C25 C24 1.4(4) . . . . ?
C27 C26 C25 C30 -178.3(2) . . . . ?
C23 C22 C27 C26 -0.8(4) . . . . ?
C23 C22 C27 C28 179.1(2) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C25 C26 C27 C28 179.6(2) . . . . ?
C10 C9 C8 C7 -177.5(2) . . . . ?
C2 N1 C1 Ag1 -174.71(18) . . . . ?
C2 N1 C1 N2 5.9(3) . . . . ?
C2 N1 C22 C27 -79.3(3) . . . . ?
C2 N1 C22 C23 99.8(3) . . . . ?
C3 N2 C13 C14 94.0(3) . . . . ?
C3 N2 C13 C18 -84.0(3) . . . . ?
C3 N2 C1 Ag1 -171.28(18) . . . . ?
C3 N2 C1 N1 8.1(3) . . . . ?
C29 C23 C24 C25 179.4(2) . . . . ?
C21 C16 C17 C18 -178.7(2) . . . . ?
C21 C16 C15 C14 178.5(2) . . . . ?
C30 C25 C24 C23 178.7(2) . . . . ?
