#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:29 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570795.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_1570795
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 H35 Ag N2, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H39 Ag N2'
_chemical_formula_weight         577.53
_chemical_name_systematic        (IMes)AgMes
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2frzz5
_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                109.2690(10)
_cell_angle_beta                 90.0610(10)
_cell_angle_gamma                109.0160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.12120(10)
_cell_length_b                   11.2160(2)
_cell_length_c                   14.9017(2)
_cell_measurement_reflns_used    36787
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      80.0520
_cell_measurement_theta_min      3.0810
_cell_volume                     1498.50(4)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  58.00   0.50    0.06    --   49.52  77.00   0.00   52
  2  ω     30.00  56.00   0.50    0.06    --   49.52  77.00 -30.00   52
  3  ω     97.00 122.00   0.50    0.06    --   49.52  77.00   0.00   50
  4  ω     95.00 121.00   0.50    0.06    --   58.00  76.00  85.03   52
  5  ω     34.00  60.00   0.50    0.06    --   54.00  77.00 133.60   52
  6  ω     38.00  64.00   0.50    0.06    --   58.00  75.00  73.57   52
  7  ω     39.00  74.00   0.50    0.06    --   58.00  76.00  85.03   70
  8  ω     48.00  74.00   0.50    0.06    --   66.00  74.00  48.95   52
  9  ω     42.00  76.00   0.50    0.06    --   62.00  75.00-126.36   68
 10  ω     44.00  70.00   0.50    0.06    --   62.00  70.00-146.90   52
 11  ω     34.00  64.00   0.50    0.06    --   54.00  75.00-178.94   60
 12  ω     83.00 109.00   0.50    0.06    --   54.00  75.00-178.94   52
 13  ω     42.00  67.00   0.50    0.06    --   54.00  69.00  32.81   50
 14  ω     93.00 123.00   0.50    0.26    --  111.50 150.00  19.00   60
 15  ω     96.00 166.00   0.50    0.26    --  111.50 125.00 -30.00  140
 16  ω    118.00 143.00   0.50    0.26    --  111.50 123.00-142.00   50
 17  ω    -84.00 -20.00   0.50    0.26    --  -90.00  77.00  90.00  128
 18  ω    -63.00 -21.00   0.50    0.26    --  -90.00  57.00  30.00   84
 19  ω    -63.00 -30.00   0.50    0.26    --  -90.00  57.00 -30.00   66
 20  ω    -62.00 -19.00   0.50    0.26    --  -90.00  57.00-120.00   86
 21  ω    -65.00 -19.00   0.50    0.26    --  -90.00  57.00-180.00   92
 22  ω    -78.00 -53.00   0.50    0.06    --  -49.52 -19.00 -60.00   50
 23  ω   -121.00 -92.00   0.50    0.06    --  -49.52 -19.00 -60.00   58
 24  ω    -97.00 -71.00   0.50    0.06    --  -49.52 -77.00-120.00   52
 25  ω    -54.00 -29.00   0.50    0.06    --  -49.52 -77.00-120.00   50
 26  ω    -57.00 -29.00   0.50    0.06    --  -49.52 -77.00  60.00   56
 27  ω   -106.00 -80.00   0.50    0.06    --  -49.52 -77.00  60.00   52
 28  ω    -84.00 -38.00   0.50    0.06    --  -49.52 123.00-142.00   92
 29  ω    -75.00 -50.00   0.50    0.26    --  -90.00 123.00-142.00   50
 30  ω    -57.00 -31.00   0.50    0.26    --  -90.00 150.00  19.00   52
 31  ω    -89.00 -64.00   0.50    0.26    --  -90.00 150.00  19.00   50
 32  ω    -89.00 -64.00   0.50    0.06    --  -49.52 150.00  19.00   50
 33  ω    -19.00   7.00   0.50    0.06    --   14.00 103.00  14.20   52
 34  ω    -18.00  17.00   0.50    0.06    --   14.00 101.00  35.66   70
 35  ω     -1.00  24.00   0.50    0.06    --   30.00  98.00 139.89   50
 36  ω     13.00  38.00   0.50    0.06    --   34.00  83.00 -59.83   50
 37  ω    -15.00  12.00   0.50    0.06    --   14.00 100.00-120.37   54
 38  ω     42.00  84.00   0.50    0.26    --  111.50 -77.00 120.00   84
 39  ω     75.00 101.00   0.50    0.26    --  111.50-123.00 137.00   52
 40  ω     63.00  88.00   0.50    0.06    --   49.52-123.00 137.00   50
 41  ω     43.00 105.00   0.50    0.26    --  111.50-125.00   0.00  124
 42  ω     94.00 121.00   0.50    0.26    --  111.50-150.00 -24.00   54
 43  ω     42.00 105.00   0.50    0.26    --  111.50 -99.00  60.00  126
 44  ω     41.00 105.00   0.50    0.26    --  111.50 -99.00   0.00  128
 45  ω     60.00  87.00   0.50    0.26    --  111.50 -99.00 -90.00   54
 46  ω     81.00 106.00   0.50    0.26    --  111.50 -99.00-180.00   50
 47  ω     48.00  76.00   0.50    0.26    --  111.50 -99.00-180.00   56
 48  ω     51.00  86.00   0.50    0.06    --   49.52-150.00 -24.00   70
 49  ω   -105.00 -69.00   0.50    0.26    --  -90.00 -77.00 150.00   72
 50  ω   -159.00-112.00   0.50    0.26    --  -90.00 -77.00 150.00   94
 51  ω   -124.00 -69.00   0.50    0.26    --  -90.00 -77.00 120.00  110
 52  ω    -98.00 -72.00   0.50    0.26    --  -90.00 -77.00  90.00   52
 53  ω   -156.00-114.00   0.50    0.26    --  -90.00 -77.00  90.00   84
 54  ω   -160.00-131.00   0.50    0.26    --  -90.00 -77.00   0.00   58
 55  ω   -149.00-117.00   0.50    0.26    --  -90.00 -77.00 -30.00   64
 56  ω   -110.00 -71.00   0.50    0.26    --  -90.00 -77.00   0.00   78
 57  ω    -96.00 -71.00   0.50    0.26    --  -90.00 -77.00 -30.00   50
 58  ω    -96.00 -71.00   0.50    0.26    --  -90.00 -77.00  30.00   50
 59  ω    -97.00 -72.00   0.50    0.26    --  -90.00 -77.00 -90.00   50
 60  ω   -143.00-114.00   0.50    0.26    --  -90.00 -77.00 -90.00   58
 61  ω   -144.00-118.00   0.50    0.26    --  -90.00 -77.00-180.00   52
 62  ω   -105.00 -70.00   0.50    0.26    --  -90.00 -77.00-180.00   70
 63  ω   -159.00-118.00   0.50    0.26    --  -90.00 -74.00-131.50   82
 64  ω    -97.00 -70.00   0.50    0.26    --  -90.00 -74.00-162.69   54
 65  ω    -85.00 -59.00   0.50    0.26    --  -78.00 -74.00   1.27   52
 66  ω   -109.00 -69.00   0.50    0.26    --  -90.00 -77.00  60.00   80
 67  ω   -105.00 -73.00   0.50    0.26    --  -90.00 -74.00 135.51   64
 68  ω   -150.00-125.00   0.50    0.26    --  -90.00 -77.00  60.00   50
 69  ω   -140.00-115.00   0.50    0.26    --  -82.00 -73.00  13.40   50
 70  ω    -88.00 -63.00   0.50    0.26    --  -82.00 -73.00  13.40   50
 71  ω   -155.00-129.00   0.50    0.26    --  -90.00 -74.00 -86.34   52
 72  ω   -132.00 -73.00   0.50    0.26    --  -90.00 -73.00 -59.87  118
 73  ω    -97.00 -72.00   0.50    0.26    --  -90.00 -74.00-131.50   50
 74  ω    -97.00 -72.00   0.50    0.26    --  -90.00 -74.00 -86.34   50
 75  ω    -97.00 -72.00   0.50    0.26    --  -90.00 -71.00 -28.31   50
 76  ω    -86.00 -60.00   0.50    0.26    --  -78.00 -72.00  14.80   52
 77  ω    -81.00 -55.00   0.50    0.26    --  -74.00 -72.00  97.30   52
 78  ω    -80.00 -55.00   0.50    0.26    --  -74.00 -72.00 179.54   50
 79  ω    -99.00 -74.00   0.50    0.26    --  -90.00 -66.00-128.88   50
 80  ω    -82.00 -55.00   0.50    0.26    --  -70.00 -65.00-126.15   54
 81  ω    -98.00 -73.00   0.50    0.26    --  -90.00 -70.00-178.29   50
 82  ω   -133.00-106.00   0.50    0.26    --  -90.00 -70.00-178.29   54
 83  ω   -158.00-125.00   0.50    0.26    --  -90.00 -66.00-128.88   66
 84  ω   -157.00 -75.00   0.50    0.26    --  -90.00 -65.00-113.98  164
 85  ω    -83.00 -58.00   0.50    0.26    --  -74.00 -64.00-105.91   50
 86  ω    -83.00 -58.00   0.50    0.26    --  -74.00 -64.00 -82.17   50
 87  ω   -124.00 -74.00   0.50    0.26    --  -90.00 -64.00 -29.00  100
 88  ω   -155.00-127.00   0.50    0.26    --  -90.00 -64.00 -29.00   56
 89  ω   -154.00-128.00   0.50    0.26    --  -90.00 -65.00  25.10   52
 90  ω    -84.00 -50.00   0.50    0.06    --  -66.00 -65.00 137.76   68
 91  ω   -121.00 -74.00   0.50    0.26    --  -90.00 -65.00  25.10   94
 92  ω    -88.00 -56.00   0.50    0.26    --  -70.00 -61.00  32.28   64
 93  ω    -82.00 -56.00   0.50    0.26    --  -70.00 -61.00 -49.88   52
 94  ω    -92.00 -66.00   0.50    0.26    --  -82.00 -64.00 -67.14   52
 95  ω    -76.00 -50.00   0.50    0.06    --  -66.00 -64.00-120.14   52
 96  ω    -76.00 -51.00   0.50    0.06    --  -66.00 -63.00 -70.47   50
 97  ω   -151.00 -77.00   0.50    0.26    --  -90.00 -59.00  -9.55  148
 98  ω   -146.00-121.00   0.50    0.26    --  -90.00 -55.00  70.31   50
 99  ω    -92.00 -67.00   0.50    0.26    --  -78.00 -57.00 125.56   50
100  ω   -114.00 -78.00   0.50    0.26    --  -90.00 -55.00  70.31   72
101  ω   -160.00-104.00   0.50    0.26    --  -90.00 -38.00 150.00  112
102  ω   -110.00 -84.00   0.50    0.26    --  -90.00 -54.00-166.46   52
103  ω   -160.00-135.00   0.50    0.26    --  -90.00 -54.00-166.46   50
104  ω   -117.00 -79.00   0.50    0.06    --  -49.52-150.00 -24.00   76
105  ω   -127.00-102.00   0.50    0.26    --  -90.00-150.00 -24.00   50
106  ω   -161.00 -86.00   0.50    0.26    --  -90.00-123.00 137.00  150
107  ω   -121.00 -96.00   0.50    0.06    --  -49.52-123.00 137.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40595
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.627
_diffrn_reflns_theta_min         3.165
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63853
_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    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_preparation       'Prepared from IMesAgCl and Mes2Mg'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00199(16)
_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   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+1.0741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04067d2.cif
_cod_data_source_block           ch-104-nhc_ag-mes_auto
_cod_depositor_comments
'Adding full bibliography for 1570794--1570800.cif.'
_cod_original_formula_sum        'C33.50 H39 Ag N2'
_cod_database_code               1570795
_shelx_shelxl_version_number     2018/3
_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   0.490
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C31
 1.51 with sigma of 0.02
 C31-C32 = C31-C36 = C33-C34
 1.39 with sigma of 0.02
 C32-C33 = C34-C35 = C35-C36
 1.38 with sigma of 0.02
 C31-C35
 2.41 with sigma of 0.04
 C33-C35 = C34-C36
 2.4 with sigma of 0.04
 C31-C33
 2.42 with sigma of 0.04
 C32-C34
 2.39 with sigma of 0.04
 C37-C32 = C37-C36
 2.52 with sigma of 0.04
 C31-C32 \\sim C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C31
 with sigma of 0.02
 C31-C35 \\sim C31-C33 \\sim C36-C34 \\sim C32-C36 \\sim C33-C35 \\sim C32-C34
 with sigma of 0.04
 C37-C36 \\sim C37-C32
 with sigma of 0.04
3. Restrained planarity
 C37, C31, C32, C33, C34, C35, C36
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C37 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C37, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C37(0.5) H37a(0.5) H37b(0.5) H37c(0.5) C31(0.5) C32(0.5) H32(0.5)
 C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C26(H26), C24(H24), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36)
7.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C21(H21a,
 H21b,H21c), C28(H28a,H28b,H28c), C37(H37a,H37b,H37c)
;
_olex2_exptl_crystal_mounting_method 'XRD Oil and Kapton'
_olex2_submission_original_sample_id CH104
_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
;
loop_
_space_group_symop_operation_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 0.52887(2) 0.28172(2) 0.71817(2) 0.02010(7) Uani 1 1 d . . . . .
N2 N 0.26767(19) 0.15094(19) 0.80949(12) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.2169(2) 0.09797(19) 0.65906(13) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.7517(2) 0.4579(2) 0.63282(15) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.7317(2) 0.3973(2) 0.70347(14) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.8524(2) 0.4214(2) 0.76342(15) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.9848(2) 0.5058(2) 0.75475(17) 0.0297(5) Uani 1 1 d . . . . .
H6 H 1.064124 0.522174 0.797076 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8849(2) 0.5392(2) 0.62420(17) 0.0290(5) Uani 1 1 d . . . . .
H8 H 0.895547 0.577290 0.575216 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3242(2) 0.1707(2) 0.73098(15) 0.0237(4) Uani 1 1 d . . . . .
C26 C 0.2277(2) 0.1979(2) 0.44532(16) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.212521 0.266527 0.427181 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2046(2) 0.1959(2) 0.53712(15) 0.0281(4) Uani 1 1 d . . . . .
C16 C 0.4826(2) 0.3345(2) 1.08987(16) 0.0295(4) Uani 1 1 d . . . . .
C15 C 0.3874(2) 0.3841(2) 1.06094(15) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.3430(2) 0.2147(2) 0.90507(14) 0.0241(4) Uani 1 1 d . . . . .
C22 C 0.2304(2) 0.0961(2) 0.56200(14) 0.0278(4) Uani 1 1 d . . . . .
C7 C 1.0025(2) 0.5658(2) 0.68570(19) 0.0322(5) Uani 1 1 d . . . . .
C25 C 0.2720(3) 0.1029(3) 0.37989(16) 0.0328(5) Uani 1 1 d . . . . .
C14 C 0.3164(2) 0.3254(2) 0.96775(15) 0.0251(4) Uani 1 1 d . . . . .
C10 C 0.6276(2) 0.4364(3) 0.56464(18) 0.0345(5) Uani 1 1 d . . . . .
H10A H 0.567195 0.341417 0.542224 0.052 Uiso 1 1 calc R U . . .
H10B H 0.662137 0.461527 0.509714 0.052 Uiso 1 1 calc R U . . .
H10C H 0.573401 0.492307 0.597990 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8422(3) 0.3521(3) 0.83657(17) 0.0329(5) Uani 1 1 d . . . . .
H11A H 0.751380 0.341918 0.861841 0.049 Uiso 1 1 calc R U . . .
H11B H 0.918642 0.406593 0.889139 0.049 Uiso 1 1 calc R U . . .
H11C H 0.850006 0.263202 0.805905 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1279(3) 0.0682(3) 0.78693(19) 0.0520(8) Uani 1 1 d . . . . .
C18 C 0.4394(2) 0.1633(2) 0.93033(16) 0.0294(5) Uani 1 1 d . . . . .
C17 C 0.5085(2) 0.2259(2) 1.02421(18) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.0962(3) 0.0346(3) 0.69225(19) 0.0555(9) Uani 1 1 d . . . . .
C19 C 0.2130(3) 0.3805(3) 0.93821(17) 0.0370(5) Uani 1 1 d . . . . .
H19A H 0.118566 0.333427 0.950416 0.056 Uiso 1 1 calc R U . . .
H19B H 0.212735 0.367016 0.869789 0.056 Uiso 1 1 calc R U . . .
H19C H 0.240505 0.476880 0.975212 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2948(4) 0.0041(3) 0.40664(18) 0.0464(7) Uani 1 1 d . . . . .
H24 H 0.324452 -0.061844 0.361790 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5564(3) 0.3979(3) 1.19135(19) 0.0431(6) Uani 1 1 d . . . . .
H20A H 0.658101 0.435638 1.190260 0.065 Uiso 1 1 calc R U . . .
H20B H 0.536582 0.329433 1.221509 0.065 Uiso 1 1 calc R U . . .
H20C H 0.522115 0.469850 1.227989 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2751(3) -0.0015(3) 0.49860(17) 0.0434(6) Uani 1 1 d . . . . .
C12 C 1.1449(3) 0.6590(3) 0.6768(3) 0.0534(8) Uani 1 1 d . . . . .
H12A H 1.149788 0.752643 0.706201 0.080 Uiso 1 1 calc R U . . .
H12B H 1.157611 0.639996 0.608906 0.080 Uiso 1 1 calc R U . . .
H12C H 1.219261 0.644515 0.709383 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2952(4) 0.1088(3) 0.28100(19) 0.0493(7) Uani 1 1 d . . . . .
H29A H 0.256016 0.172920 0.270384 0.074 Uiso 1 1 calc R U . . .
H29B H 0.248146 0.019338 0.232862 0.074 Uiso 1 1 calc R U . . .
H29C H 0.396292 0.137828 0.275640 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1530(4) 0.2986(3) 0.60662(19) 0.0528(8) Uani 1 1 d . . . . .
H30A H 0.221603 0.349060 0.664178 0.079 Uiso 1 1 calc R U . . .
H30B H 0.062237 0.252682 0.624300 0.079 Uiso 1 1 calc R U . . .
H30C H 0.141633 0.360843 0.576500 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4676(3) 0.0445(3) 0.8607(2) 0.0453(6) Uani 1 1 d . . . . .
H21A H 0.378222 -0.029462 0.833170 0.068 Uiso 1 1 calc R U . . .
H21B H 0.527468 0.015338 0.894149 0.068 Uiso 1 1 calc R U . . .
H21C H 0.515408 0.070511 0.809318 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3045(6) -0.1085(4) 0.5273(2) 0.0823(15) Uani 1 1 d . . . . .
H28A H 0.377772 -0.065535 0.582340 0.124 Uiso 1 1 calc R U . . .
H28B H 0.336618 -0.166067 0.473497 0.124 Uiso 1 1 calc R U . . .
H28C H 0.218296 -0.163188 0.544533 0.124 Uiso 1 1 calc R U . . .
H15 H 0.364(3) 0.459(3) 1.1079(19) 0.027(6) Uiso 1 1 d . . . . .
H17 H 0.576(3) 0.193(3) 1.043(2) 0.045(8) Uiso 1 1 d . . . . .
H3 H 0.073(4) 0.047(4) 0.835(3) 0.060(10) Uiso 1 1 d . . . . .
H2 H 0.015(4) -0.018(4) 0.654(3) 0.066(11) Uiso 1 1 d . . . . .
C37 C -0.1209(15) 0.1405(11) 1.0368(10) 0.080(4) Uani 0.5 1 d D U P A -1
H37A H -0.056778 0.225241 1.082739 0.119 Uiso 0.5 1 calc R U P A -1
H37B H -0.204477 0.106212 1.066504 0.119 Uiso 0.5 1 calc R U P A -1
H37C H -0.149371 0.156311 0.980064 0.119 Uiso 0.5 1 calc R U P A -1
C31 C -0.0472(5) 0.0387(6) 1.0077(3) 0.0437(12) Uani 0.5 1 d D U P A -1
C32 C 0.0929(11) 0.0677(12) 1.0432(10) 0.055(3) Uani 0.5 1 d D U P A -1
H32 H 0.145221 0.155233 1.086481 0.066 Uiso 0.5 1 calc R U P A -1
C33 C 0.1559(7) -0.0309(9) 1.0155(5) 0.069(2) Uani 0.5 1 d D U P A -1
H33 H 0.249293 -0.010929 1.042061 0.083 Uiso 0.5 1 calc R U P A -1
C34 C 0.0845(10) -0.1548(11) 0.9511(9) 0.060(3) Uani 0.5 1 d D U P A -1
H34 H 0.128291 -0.220809 0.931241 0.072 Uiso 0.5 1 calc R U P A -1
C35 C -0.0519(5) -0.1842(6) 0.9146(4) 0.0447(12) Uani 0.5 1 d D U P A -1
H35 H -0.101838 -0.271343 0.869856 0.054 Uiso 0.5 1 calc R U P A -1
C36 C -0.1180(10) -0.0897(9) 0.9417(9) 0.0357(18) Uani 0.5 1 d D U P A -1
H36 H -0.212075 -0.112406 0.915262 0.043 Uiso 0.5 1 calc R U P A -1
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
C1 Ag1 C4 178.03(7) . . ?
C1 N2 C13 123.74(17) . . ?
C1 N2 C3 111.32(19) . . ?
C3 N2 C13 124.87(18) . . ?
C1 N1 C22 122.41(18) . . ?
C1 N1 C2 111.31(19) . . ?
C2 N1 C22 126.2(2) . . ?
C4 C9 C10 120.48(19) . . ?
C8 C9 C4 121.09(19) . . ?
C8 C9 C10 118.43(19) . . ?
C9 C4 Ag1 120.19(15) . . ?
C5 C4 Ag1 122.81(15) . . ?
C5 C4 C9 116.99(18) . . ?
C4 C5 C11 120.50(19) . . ?
C6 C5 C4 120.90(19) . . ?
C6 C5 C11 118.56(19) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
N2 C1 Ag1 129.53(15) . . ?
N2 C1 N1 104.07(18) . . ?
N1 C1 Ag1 126.38(15) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(2) . . ?
C26 C27 C30 121.0(2) . . ?
C22 C27 C26 117.62(19) . . ?
C22 C27 C30 121.3(2) . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 C20 120.3(2) . . ?
C17 C16 C20 120.8(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 120.0(15) . . ?
C14 C15 H15 118.7(15) . . ?
C14 C13 N2 118.52(19) . . ?
C18 C13 N2 118.65(19) . . ?
C18 C13 C14 122.83(19) . . ?
C27 C22 N1 118.50(19) . . ?
C27 C22 C23 122.5(2) . . ?
C23 C22 N1 118.9(2) . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C12 120.1(2) . . ?
C26 C25 C29 120.1(2) . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 C29 121.0(2) . . ?
C15 C14 C19 120.2(2) . . ?
C13 C14 C15 117.99(19) . . ?
C13 C14 C19 121.83(19) . . ?
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 . . ?
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 . . ?
N2 C3 H3 121(2) . . ?
C2 C3 N2 106.6(2) . . ?
C2 C3 H3 132(2) . . ?
C13 C18 C17 117.1(2) . . ?
C13 C18 C21 121.7(2) . . ?
C17 C18 C21 121.2(2) . . ?
C16 C17 C18 122.0(2) . . ?
C16 C17 H17 119.5(19) . . ?
C18 C17 H17 118.5(19) . . ?
N1 C2 H2 123(2) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 130(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C28 121.8(2) . . ?
C24 C23 C28 120.6(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 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
C32 C31 C37 122.8(8) . . ?
C36 C31 C37 119.7(7) . . ?
C36 C31 C32 117.5(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(8) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(7) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
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 2.097(2) . ?
Ag1 C1 2.087(2) . ?
N2 C1 1.354(3) . ?
N2 C13 1.446(3) . ?
N2 C3 1.383(3) . ?
N1 C1 1.355(3) . ?
N1 C22 1.447(3) . ?
N1 C2 1.382(3) . ?
C9 C4 1.413(3) . ?
C9 C8 1.394(3) . ?
C9 C10 1.518(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.401(3) . ?
C5 C11 1.520(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C25 1.384(3) . ?
C27 C22 1.387(3) . ?
C27 C30 1.510(3) . ?
C16 C15 1.390(3) . ?
C16 C17 1.390(3) . ?
C16 C20 1.514(3) . ?
C15 C14 1.401(3) . ?
C15 H15 1.00(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.391(3) . ?
C22 C23 1.392(3) . ?
C7 C12 1.515(3) . ?
C25 C24 1.378(4) . ?
C25 C29 1.512(3) . ?
C14 C19 1.507(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C2 1.343(4) . ?
C3 H3 0.95(4) . ?
C18 C17 1.403(3) . ?
C18 C21 1.506(3) . ?
C17 H17 0.95(3) . ?
C2 H2 0.90(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.404(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C28 1.510(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C31 1.510(11) . ?
C31 C32 1.407(9) . ?
C31 C36 1.395(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.356(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(8) . ?
C36 H36 0.9500 . ?
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 C5 C6 -176.17(16) . . . . ?
Ag1 C4 C5 C11 6.0(3) . . . . ?
N2 C13 C14 C15 178.37(19) . . . . ?
N2 C13 C14 C19 -0.6(3) . . . . ?
N2 C13 C18 C17 -178.77(18) . . . . ?
N2 C13 C18 C21 0.6(3) . . . . ?
N2 C3 C2 N1 -0.3(4) . . . . ?
N1 C22 C23 C24 -176.4(3) . . . . ?
N1 C22 C23 C28 2.4(4) . . . . ?
C9 C4 C5 C6 2.2(3) . . . . ?
C9 C4 C5 C11 -175.61(19) . . . . ?
C9 C8 C7 C6 1.9(4) . . . . ?
C9 C8 C7 C12 -177.6(2) . . . . ?
C4 C9 C8 C7 -1.2(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C12 179.0(2) . . . . ?
C8 C9 C4 Ag1 177.59(16) . . . . ?
C8 C9 C4 C5 -0.8(3) . . . . ?
C1 N2 C13 C14 101.4(3) . . . . ?
C1 N2 C13 C18 -78.3(3) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C1 N1 C22 C27 -86.3(3) . . . . ?
C1 N1 C22 C23 90.7(3) . . . . ?
C1 N1 C2 C3 0.1(4) . . . . ?
C26 C27 C22 N1 175.58(19) . . . . ?
C26 C27 C22 C23 -1.2(3) . . . . ?
C26 C25 C24 C23 -0.5(5) . . . . ?
C27 C26 C25 C24 -0.4(4) . . . . ?
C27 C26 C25 C29 179.8(2) . . . . ?
C27 C22 C23 C24 0.3(4) . . . . ?
C27 C22 C23 C28 179.2(3) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C16 C15 C14 C19 179.7(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C13 N2 C1 Ag1 4.1(3) . . . . ?
C13 N2 C1 N1 -177.3(2) . . . . ?
C13 N2 C3 C2 177.3(3) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C22 N1 C1 Ag1 -4.3(3) . . . . ?
C22 N1 C1 N2 177.1(2) . . . . ?
C22 N1 C2 C3 -176.7(3) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C25 C26 C27 C30 -178.6(2) . . . . ?
C25 C24 C23 C22 0.6(5) . . . . ?
C25 C24 C23 C28 -178.3(3) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C14 C13 C18 C21 -179.2(2) . . . . ?
C10 C9 C4 Ag1 -2.1(3) . . . . ?
C10 C9 C4 C5 179.5(2) . . . . ?
C10 C9 C8 C7 178.4(2) . . . . ?
C11 C5 C6 C7 176.3(2) . . . . ?
C3 N2 C1 Ag1 -178.9(2) . . . . ?
C3 N2 C1 N1 -0.3(3) . . . . ?
C3 N2 C13 C14 -75.1(3) . . . . ?
C3 N2 C13 C18 105.2(3) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C18 C13 C14 C19 179.1(2) . . . . ?
C17 C16 C15 C14 0.9(3) . . . . ?
C2 N1 C1 Ag1 178.8(2) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C2 N1 C22 C27 90.2(3) . . . . ?
C2 N1 C22 C23 -92.9(4) . . . . ?
C20 C16 C15 C14 -179.0(2) . . . . ?
C20 C16 C17 C18 178.6(2) . . . . ?
C29 C25 C24 C23 179.3(3) . . . . ?
C30 C27 C22 N1 -4.6(3) . . . . ?
C30 C27 C22 C23 178.6(3) . . . . ?
C21 C18 C17 C16 -179.2(2) . . . . ?
C37 C31 C32 C33 178.7(11) . . . . ?
C37 C31 C36 C35 -179.8(10) . . . . ?
C31 C32 C33 C34 2.5(17) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C32 C33 C34 C35 -1.5(16) . . . . ?
C33 C34 C35 C36 0.5(15) . . . . ?
C34 C35 C36 C31 -0.3(15) . . . . ?
C36 C31 C32 C33 -2(2) . . . . ?
