# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1299_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2frzx3
_database_code_depnum_ccdc_archive 'CCDC 2257386'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (SIMes)AgBHT
_chemical_name_systematic        (SIMes)AgOAr
_chemical_formula_moiety         'C36 H49 Ag N2 O'
_chemical_formula_sum            'C36 H49 Ag N2 O'
_chemical_formula_weight         633.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag C H N O'
_chemical_oxdiff_usercomment     'red bloc'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6810(2)
_cell_length_b                   13.7656(2)
_cell_length_c                   22.8895(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6160(10)
_cell_angle_gamma                90
_cell_volume                     3358.75(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74595
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      80.1450
_cell_measurement_theta_min      3.2830
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76169
_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_absorpt_special_details   ?
_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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_preparation       'Prepared from SIMesAgMes and HOAr'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.554
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  22.00   0.50    0.19    --  -49.52  92.00 165.00  142
  2  ω    -17.00  71.00   0.50    0.19    --   49.52 -92.00  52.00  176
  3  ω   -145.00-120.00   0.50    0.74    --  -90.00 -92.00  52.00   50
  4  ω    -54.00 -29.00   0.50    0.74    --  -90.00  92.00 165.00   50
  5  ω     67.00  93.00   0.50    0.74    --  111.50 -92.00  52.00   52
  6  ω    120.00 157.00   0.50    0.74    --  111.50  92.00 165.00   74
  7  ω   -110.00 -60.00   0.50    0.19    --  -49.52 -77.00  60.00  100
  8  ω   -116.00 -39.00   0.50    0.19    --  -49.52 -77.00 120.00  154
  9  ω     29.00  80.00   0.50    0.19    --   49.52  77.00  90.00  102
 10  ω     90.00 118.00   0.50    0.19    --   49.52  57.00  60.00   56
 11  ω     39.00  75.00   0.50    0.19    --   49.52  57.00  60.00   72
 12  ω     42.00  78.00   0.50    0.19    --   49.52  38.00  60.00   72
 13  ω     66.00  92.00   0.50    0.19    --   49.52-125.00-120.00   52
 14  ω   -129.00-103.00   0.50    0.74    --  -90.00 -75.00 129.31   52
 15  ω   -102.00 -76.00   0.50    0.74    --  -90.00 -59.00 115.51   52
 16  ω    -99.00 -73.00   0.50    0.74    --  -90.00 -69.00  64.46   52
 17  ω   -160.00-103.00   0.50    0.74    --  -90.00 -77.00 150.00  114
 18  ω    -94.00 -69.00   0.50    0.74    --  -90.00 -77.00 150.00   50
 19  ω    -95.00 -70.00   0.50    0.74    --  -90.00 -75.00 129.31   50
 20  ω    -97.00 -72.00   0.50    0.74    --  -90.00 -72.00  35.59   50
 21  ω    -96.00 -70.00   0.50    0.74    --  -90.00 -75.00  98.28   52
 22  ω    -94.00 -69.00   0.50    0.74    --  -90.00 -77.00  60.00   50
 23  ω    -98.00 -72.00   0.50    0.74    --  -90.00 -72.00 102.69   52
 24  ω    -98.00 -71.00   0.50    0.74    --  -90.00 -73.00  61.61   54
 25  ω    -94.00 -69.00   0.50    0.74    --  -90.00 -77.00  72.55   50
 26  ω    -99.00 -74.00   0.50    0.74    --  -90.00 -65.00  38.19   50
 27  ω   -100.00 -73.00   0.50    0.74    --  -90.00 -76.00 128.55   54
 28  ω    -95.00 -70.00   0.50    0.74    --  -90.00 -76.00  83.11   50
 29  ω    -96.00 -71.00   0.50    0.74    --  -90.00 -72.00  45.01   50
 30  ω    -99.00 -73.00   0.50    0.74    --  -90.00 -77.00  30.00   52
 31  ω    -96.00 -70.00   0.50    0.74    --  -90.00 -76.00  93.33   52
 32  ω    -97.00 -72.00   0.50    0.74    --  -90.00 -70.00 113.41   50
 33  ω    -94.00 -69.00   0.50    0.74    --  -90.00 -77.00 120.00   50
 34  ω    -94.00 -69.00   0.50    0.74    --  -90.00 -77.00  90.00   50
 35  ω    -96.00 -71.00   0.50    0.74    --  -90.00 -73.00  89.99   50
 36  ω     92.00 125.00   0.50    0.74    --  111.50  77.00  60.00   66
 37  ω    103.00 176.00   0.50    0.74    --  111.50  45.00-180.00  146
 38  ω     98.00 133.00   0.50    0.74    --  111.50  61.00 150.00   70
 39  ω     62.00  99.00   0.50    0.74    --  111.50 -77.00 -60.00   74
 40  ω     98.00 123.00   0.50    0.74    --  111.50  61.00 -90.00   50
 41  ω    153.00 178.00   0.50    0.74    --  111.50  61.00  60.00   50
 42  ω     42.00 104.00   0.50    0.74    --  111.50 -77.00-150.00  124
 43  ω    108.00 133.00   0.50    0.74    --  111.50  30.00 150.00   50
 44  ω    128.00 162.00   0.50    0.74    --  111.50 125.00-150.00   68
 45  ω     97.00 138.00   0.50    0.74    --  111.50  61.00  60.00   82
 46  ω    153.00 178.00   0.50    0.74    --  111.50  77.00 120.00   50
 47  ω     91.00 127.00   0.50    0.74    --  111.50  77.00 120.00   72
 48  ω    142.00 168.00   0.50    0.74    --  111.50  61.00  90.00   52
 49  ω     41.00  66.00   0.50    0.74    --  111.50 -61.00 -30.00   50
 50  ω     41.00  70.00   0.50    0.74    --  111.50 -61.00 -60.00   58
 51  ω    153.00 178.00   0.50    0.74    --  111.50  45.00  30.00   50
 52  ω    108.00 143.00   0.50    0.74    --  111.50  45.00  30.00   70
 53  ω    107.00 168.00   0.50    0.74    --  111.50  61.00   0.00  122
 54  ω     49.00  75.00   0.50    0.74    --  111.50 -95.00 -90.00   52
 55  ω     78.00 105.00   0.50    0.74    --  111.50 -77.00  30.00   54
 56  ω    140.00 167.00   0.50    0.74    --  111.50  61.00 -30.00   54
 57  ω    116.00 142.00   0.50    0.74    --  111.50 125.00  60.00   52
 58  ω     41.00 104.00   0.50    0.74    --  111.50 -77.00 -30.00  126
 59  ω     95.00 120.00   0.50    0.74    --  111.50  70.00-149.64   50
 60  ω    147.00 177.00   0.50    0.74    --  111.50  30.00 150.00   60
 61  ω     54.00  96.00   0.50    0.74    --  111.50-125.00 -90.00   84
 62  ω    141.00 177.00   0.50    0.74    --  111.50  61.00 -90.00   72
 63  ω    137.00 162.00   0.50    0.74    --  111.50 105.00-160.44   50
 64  ω     42.00  69.00   0.50    0.74    --  111.50 -95.00-150.00   54
 65  ω     73.00 104.00   0.50    0.74    --  111.50 -95.00-150.00   62
 66  ω     66.00  99.00   0.50    0.74    --  111.50 -95.00 150.00   66
 67  ω     64.00  90.00   0.50    0.74    --  111.50 -77.00  90.00   52
 68  ω     95.00 120.00   0.50    0.74    --  111.50 125.00  30.00   50
 69  ω    104.00 133.00   0.50    0.74    --  111.50  30.00   0.00   58
 70  ω    146.00 173.00   0.50    0.74    --  111.50  61.00 -60.00   54
 71  ω     97.00 125.00   0.50    0.74    --  111.50  61.00  90.00   56
 72  ω    103.00 129.00   0.50    0.74    --  111.50  45.00 -30.00   52
 73  ω     47.00  96.00   0.50    0.74    --  111.50 -77.00-120.00   98
 74  ω     75.00 107.00   0.50    0.74    --  111.50-125.00  60.00   64
 75  ω     63.00 100.00   0.50    0.74    --  111.50 -77.00  60.00   74
 76  ω    127.00 158.00   0.50    0.74    --  111.50 125.00-120.00   62
 77  ω     86.00 111.00   0.50    0.74    --  111.50-125.00  90.00   50
 78  ω     43.00  68.00   0.50    0.74    --  111.50-125.00  60.00   50
 79  ω     41.00  68.00   0.50    0.74    --  111.50 -61.00  60.00   54
 80  ω    131.00 156.00   0.50    0.74    --  111.50  15.00 120.00   50
 81  ω    115.00 140.00   0.50    0.74    --  111.50  30.00  60.00   50
 82  ω     41.00  75.00   0.50    0.74    --  111.50-125.00  90.00   68
 83  ω     86.00 111.00   0.50    0.74    --  111.50-125.00-150.00   50
 84  ω     42.00  71.00   0.50    0.74    --  111.50-125.00-150.00   58
 85  ω     92.00 119.00   0.50    0.74    --  111.50  77.00  90.00   54
 86  ω     48.00 102.00   0.50    0.74    --  111.50 -77.00 150.00  108
 87  ω    142.00 175.00   0.50    0.74    --  111.50  77.00  30.00   66
 88  ω     99.00 147.00   0.50    0.74    --  111.50  61.00  30.00   96
 89  ω     73.00 104.00   0.50    0.74    --  111.50 -95.00 -60.00   62
 90  ω     42.00 110.00   0.50    0.74    --  111.50-125.00 -30.00  136
 91  ω    109.00 134.00   0.50    0.74    --  111.50  30.00-120.00   50
 92  ω    150.00 175.00   0.50    0.74    --  111.50  30.00-120.00   50
 93  ω    107.00 138.00   0.50    0.74    --  111.50  78.00 110.21   62
 94  ω    134.00 159.00   0.50    0.74    --  111.50  30.00   0.00   50
 95  ω    134.00 160.00   0.50    0.74    --  111.50  30.00  30.00   52
 96  ω    123.00 149.00   0.50    0.74    --  111.50  45.00 -60.00   52
 97  ω    123.00 167.00   0.50    0.74    --  111.50  45.00  60.00   88
 98  ω     91.00 117.00   0.50    0.74    --  111.50  77.00 150.00   52
 99  ω    111.00 164.00   0.50    0.74    --  111.50  30.00 120.00  106
100  ω     52.00  77.00   0.50    0.74    --  111.50 -85.00-177.08   50
101  ω     87.00 112.00   0.50    0.74    --  111.50 -85.00-177.08   50
102  ω    110.00 157.00   0.50    0.74    --  111.50   0.00  90.00   94
103  ω     94.00 123.00   0.50    0.74    --  111.50  77.00  30.00   58
104  ω     57.00  83.00   0.50    0.74    --  111.50 -95.00  90.00   52
105  ω     99.00 124.00   0.50    0.74    --  111.50  61.00-120.00   50
106  ω     99.00 134.00   0.50    0.74    --  111.50  61.00 -30.00   70
107  ω    153.00 178.00   0.50    0.74    --  111.50  30.00-150.00   50
108  ω    130.00 155.00   0.50    0.74    --  111.50 125.00 -60.00   50
109  ω    121.00 147.00   0.50    0.74    --  111.50  30.00-150.00   52
110  ω    151.00 178.00   0.50    0.74    --  111.50 125.00  60.00   54
111  ω    106.00 131.00   0.50    0.74    --  111.50 125.00  90.00   50
112  ω    141.00 166.00   0.50    0.74    --  111.50 125.00 150.00   50
113  ω     86.00 111.00   0.50    0.74    --  111.50-125.00  30.00   50
114  ω     99.00 124.00   0.50    0.74    --  111.50  77.00 -60.00   50
115  ω     46.00  77.00   0.50    0.74    --  111.50-125.00 -60.00   62
116  ω    121.00 147.00   0.50    0.74    --  111.50 132.00  50.11   52
117  ω     41.00  67.00   0.50    0.74    --  111.50 -95.00 120.00   52
118  ω    133.00 173.00   0.50    0.74    --  111.50 125.00  30.00   80
119  ω    137.00 174.00   0.50    0.74    --  111.50  77.00  60.00   74
120  ω     46.00  71.00   0.50    0.74    --  111.50 -61.00  30.00   50
121  ω     98.00 125.00   0.50    0.74    --  111.50  61.00 120.00   54
122  ω     41.00  66.00   0.50    0.74    --  111.50 -61.00-150.00   50
123  ω     43.00  69.00   0.50    0.74    --  111.50 -61.00 -90.00   52
;
_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      -0.1347089000
_diffrn_orient_matrix_UB_12      -0.0014919000
_diffrn_orient_matrix_UB_13      0.0204782000
_diffrn_orient_matrix_UB_21      -0.0469396000
_diffrn_orient_matrix_UB_22      -0.0467011000
_diffrn_orient_matrix_UB_23      -0.0584822000
_diffrn_orient_matrix_UB_31      0.0235538000
_diffrn_orient_matrix_UB_32      -0.1016614000
_diffrn_orient_matrix_UB_33      0.0265823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7222
_reflns_number_total             7368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00039(4)
_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   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+2.2609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_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:
 C32(H32), C8(H8), C21(H21), C6(H6), C23(H23), C30(H30)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C16(H16A,
 H16B,H16C), C35(H35A,H35B,H35C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C),
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72568(2) 0.36906(2) 0.75125(2) 0.01955(6) Uani 1 1 d . . . . .
O1 O 0.86331(11) 0.45523(9) 0.78928(5) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.59151(14) 0.24301(12) 0.65882(6) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.50708(14) 0.22958(12) 0.74189(6) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.59690(16) 0.27383(13) 0.71407(7) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.86394(15) 0.54323(12) 0.81230(7) 0.0190(3) Uani 1 1 d . . . . .
C33 C 0.76854(16) 0.22414(13) 0.59782(7) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.54921(16) 0.18374(13) 0.84408(8) 0.0227(3) Uani 1 1 d . . . . .
C28 C 0.66711(16) 0.27929(14) 0.61402(7) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.89850(16) 0.62496(12) 0.77864(8) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.83864(17) 0.25969(14) 0.55316(8) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.907867 0.222904 0.541286 0.031 Uiso 1 1 calc R U . . .
C8 C 0.83867(16) 0.65206(13) 0.89444(8) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.818781 0.661507 0.933911 0.026 Uiso 1 1 calc R U . . .
C34 C 0.80312(19) 0.12946(14) 0.62751(9) 0.0286(4) Uani 1 1 d . . . . .
H34A H 0.799563 0.136904 0.669955 0.043 Uiso 1 1 calc R U . . .
H34B H 0.888302 0.110961 0.618373 0.043 Uiso 1 1 calc R U . . .
H34C H 0.744012 0.078870 0.613540 0.043 Uiso 1 1 calc R U . . .
C9 C 0.83785(15) 0.55761(13) 0.87223(7) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.43483(17) 0.15807(15) 0.70488(8) 0.0265(4) Uani 1 1 d . . . . .
H2A H 0.343638 0.171328 0.704031 0.032 Uiso 1 1 calc R U . . .
H2B H 0.450952 0.090805 0.718686 0.032 Uiso 1 1 calc R U . . .
C21 C 0.51999(18) 0.19263(14) 0.90216(8) 0.0270(4) Uani 1 1 d . . . . .
H21 H 0.563699 0.153837 0.931081 0.032 Uiso 1 1 calc R U . . .
C11 C 0.82008(19) 0.57878(15) 0.67558(8) 0.0289(4) Uani 1 1 d . . . . .
H11A H 0.844196 0.572908 0.635131 0.043 Uiso 1 1 calc R U . . .
H11B H 0.752424 0.626577 0.677373 0.043 Uiso 1 1 calc R U . . .
H11C H 0.791034 0.515632 0.689143 0.043 Uiso 1 1 calc R U . . .
C7 C 0.86723(16) 0.73288(13) 0.86146(8) 0.0227(3) Uani 1 1 d . . . . .
C6 C 0.89972(16) 0.71715(13) 0.80417(8) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.923619 0.771244 0.781625 0.027 Uiso 1 1 calc R U . . .
C19 C 0.48419(16) 0.24205(13) 0.80252(7) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.93406(17) 0.61213(13) 0.71502(8) 0.0237(3) Uani 1 1 d . . . . .
C24 C 0.39517(17) 0.30970(13) 0.81809(8) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.65194(19) 0.11668(15) 0.82736(9) 0.0306(4) Uani 1 1 d . . . . .
H26A H 0.724802 0.155001 0.817231 0.046 Uiso 1 1 calc R U . . .
H26B H 0.622103 0.077464 0.793561 0.046 Uiso 1 1 calc R U . . .
H26C H 0.675952 0.073824 0.860372 0.046 Uiso 1 1 calc R U . . .
C29 C 0.63597(19) 0.36814(13) 0.58771(9) 0.0265(4) Uani 1 1 d . . . . .
C31 C 0.80999(19) 0.34748(15) 0.52554(8) 0.0275(4) Uani 1 1 d . . . . .
C12 C 1.04150(18) 0.53803(14) 0.71208(9) 0.0295(4) Uani 1 1 d . . . . .
H12A H 1.013432 0.474543 0.725546 0.044 Uiso 1 1 calc R U . . .
H12B H 1.113764 0.559803 0.737210 0.044 Uiso 1 1 calc R U . . .
H12C H 1.065685 0.532602 0.671613 0.044 Uiso 1 1 calc R U . . .
C3 C 0.48652(19) 0.17512(17) 0.64493(9) 0.0333(4) Uani 1 1 d . . . . .
H3A H 0.516554 0.113780 0.628088 0.040 Uiso 1 1 calc R U . . .
H3B H 0.422422 0.204605 0.617259 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4286(2) 0.25670(15) 0.91899(8) 0.0311(4) Uani 1 1 d . . . . .
C23 C 0.36812(19) 0.31516(15) 0.87662(9) 0.0295(4) Uani 1 1 d . . . . .
H23 H 0.306592 0.360081 0.887918 0.035 Uiso 1 1 calc R U . . .
C30 C 0.70921(19) 0.40096(15) 0.54348(8) 0.0290(4) Uani 1 1 d . . . . .
H30 H 0.689655 0.461467 0.525140 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8101(2) 0.47131(13) 0.91199(8) 0.0277(4) Uani 1 1 d . . . . .
C14 C 0.86525(19) 0.83412(14) 0.88693(9) 0.0286(4) Uani 1 1 d . . . . .
H14A H 0.948524 0.863571 0.885450 0.043 Uiso 1 1 calc R U . . .
H14B H 0.842453 0.830705 0.927687 0.043 Uiso 1 1 calc R U . . .
H14C H 0.803498 0.873732 0.864174 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9802(2) 0.70749(15) 0.68886(9) 0.0323(4) Uani 1 1 d . . . . .
H13A H 1.004112 0.695837 0.648828 0.048 Uiso 1 1 calc R U . . .
H13B H 1.052973 0.731538 0.712792 0.048 Uiso 1 1 calc R U . . .
H13C H 0.912856 0.755919 0.688291 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3314(2) 0.37651(15) 0.77322(10) 0.0334(4) Uani 1 1 d . . . . .
H25A H 0.393640 0.420457 0.757868 0.050 Uiso 1 1 calc R U . . .
H25B H 0.267039 0.414596 0.791554 0.050 Uiso 1 1 calc R U . . .
H25C H 0.292202 0.337879 0.741087 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8063(2) 0.50165(15) 0.97649(8) 0.0369(5) Uani 1 1 d . . . . .
H16A H 0.885194 0.533861 0.989177 0.055 Uiso 1 1 calc R U . . .
H16B H 0.795047 0.443915 1.000653 0.055 Uiso 1 1 calc R U . . .
H16C H 0.736210 0.546512 0.980747 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5274(2) 0.42783(17) 0.60630(10) 0.0382(5) Uani 1 1 d . . . . .
H35A H 0.550860 0.460014 0.643579 0.057 Uiso 1 1 calc R U . . .
H35B H 0.455010 0.385419 0.611039 0.057 Uiso 1 1 calc R U . . .
H35C H 0.505470 0.476943 0.576381 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6809(2) 0.42768(18) 0.89453(10) 0.0427(5) Uani 1 1 d . . . . .
H17A H 0.615578 0.475796 0.900982 0.064 Uiso 1 1 calc R U . . .
H17B H 0.667454 0.369945 0.918391 0.064 Uiso 1 1 calc R U . . .
H17C H 0.677194 0.409436 0.853076 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8866(2) 0.38357(18) 0.47654(10) 0.0389(5) Uani 1 1 d . . . . .
H36A H 0.861497 0.348616 0.440376 0.058 Uiso 1 1 calc R U . . .
H36B H 0.975822 0.372190 0.486782 0.058 Uiso 1 1 calc R U . . .
H36C H 0.871939 0.453286 0.470720 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9134(3) 0.39417(17) 0.90940(10) 0.0452(6) Uani 1 1 d . . . . .
H18A H 0.915510 0.369685 0.869277 0.068 Uiso 1 1 calc R U . . .
H18B H 0.895890 0.340402 0.935741 0.068 Uiso 1 1 calc R U . . .
H18C H 0.994684 0.423187 0.921541 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3988(3) 0.2633(2) 0.98234(10) 0.0541(7) Uani 1 1 d . . . . .
H27A H 0.427380 0.204037 1.002871 0.081 Uiso 1 1 calc R U . . .
H27B H 0.308017 0.270313 0.984884 0.081 Uiso 1 1 calc R U . . .
H27C H 0.441624 0.319672 1.000456 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0406(12) . ?
Ag1 C1 2.0463(17) . ?
O1 C4 1.321(2) . ?
N2 C1 1.332(2) . ?
N2 C28 1.434(2) . ?
N2 C3 1.479(2) . ?
N1 C1 1.332(2) . ?
N1 C2 1.483(2) . ?
N1 C19 1.435(2) . ?
C4 C5 1.425(2) . ?
C4 C9 1.431(2) . ?
C33 C28 1.392(3) . ?
C33 C32 1.393(2) . ?
C33 C34 1.505(3) . ?
C20 C21 1.390(3) . ?
C20 C19 1.396(3) . ?
C20 C26 1.502(3) . ?
C28 C29 1.394(3) . ?
C5 C6 1.397(2) . ?
C5 C10 1.538(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(2) . ?
C8 C7 1.389(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 C15 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.539(3) . ?
C7 C6 1.394(3) . ?
C7 C14 1.511(2) . ?
C6 H6 0.9500 . ?
C19 C24 1.393(3) . ?
C10 C12 1.540(3) . ?
C10 C13 1.537(3) . ?
C24 C23 1.390(3) . ?
C24 C25 1.509(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C30 1.393(3) . ?
C29 C35 1.505(3) . ?
C31 C30 1.387(3) . ?
C31 C36 1.513(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C22 C23 1.388(3) . ?
C22 C27 1.507(3) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C15 C16 1.537(3) . ?
C15 C17 1.534(3) . ?
C15 C18 1.535(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O1 Ag1 C1 175.60(6) . . ?
C4 O1 Ag1 133.52(11) . . ?
C1 N2 C28 125.13(15) . . ?
C1 N2 C3 113.09(14) . . ?
C28 N2 C3 121.32(14) . . ?
C1 N1 C2 113.26(14) . . ?
C1 N1 C19 125.42(15) . . ?
C19 N1 C2 121.18(14) . . ?
N2 C1 Ag1 125.93(13) . . ?
N2 C1 N1 108.60(15) . . ?
N1 C1 Ag1 125.43(12) . . ?
O1 C4 C5 120.20(15) . . ?
O1 C4 C9 120.87(15) . . ?
C5 C4 C9 118.81(15) . . ?
C28 C33 C32 117.85(17) . . ?
C28 C33 C34 121.66(16) . . ?
C32 C33 C34 120.50(17) . . ?
C21 C20 C19 117.98(16) . . ?
C21 C20 C26 120.64(17) . . ?
C19 C20 C26 121.32(17) . . ?
C33 C28 N2 118.90(16) . . ?
C33 C28 C29 122.12(17) . . ?
C29 C28 N2 118.98(16) . . ?
C4 C5 C10 120.60(15) . . ?
C6 C5 C4 119.13(16) . . ?
C6 C5 C10 120.27(16) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.76(18) . . ?
C31 C32 H32 119.1 . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123.00(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C9 C15 121.16(15) . . ?
C8 C9 C4 118.74(16) . . ?
C8 C9 C15 120.10(15) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.91(14) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.72(18) . . ?
C22 C21 H21 119.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C8 C7 C6 117.58(16) . . ?
C8 C7 C14 121.33(16) . . ?
C6 C7 C14 121.08(16) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.56(16) . . ?
C7 C6 H6 118.7 . . ?
C20 C19 N1 118.86(16) . . ?
C24 C19 N1 119.22(16) . . ?
C24 C19 C20 121.89(16) . . ?
C5 C10 C11 110.86(15) . . ?
C5 C10 C12 110.27(15) . . ?
C11 C10 C12 109.93(16) . . ?
C13 C10 C5 112.03(15) . . ?
C13 C10 C11 106.71(16) . . ?
C13 C10 C12 106.90(15) . . ?
C19 C24 C25 121.29(17) . . ?
C23 C24 C19 117.99(17) . . ?
C23 C24 C25 120.71(18) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 C35 121.61(18) . . ?
C30 C29 C28 117.95(18) . . ?
C30 C29 C35 120.44(18) . . ?
C32 C31 C36 120.61(19) . . ?
C30 C31 C32 118.66(17) . . ?
C30 C31 C36 120.72(19) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C3 C2 102.47(14) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C21 C22 C23 118.62(17) . . ?
C21 C22 C27 120.03(19) . . ?
C23 C22 C27 121.34(19) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.73(18) . . ?
C22 C23 H23 119.1 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.65(18) . . ?
C31 C30 H30 119.2 . . ?
C9 C15 C16 112.12(15) . . ?
C17 C15 C9 110.63(16) . . ?
C17 C15 C16 106.19(18) . . ?
C17 C15 C18 110.85(19) . . ?
C18 C15 C9 110.23(17) . . ?
C18 C15 C16 106.71(17) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 C4 C5 -97.88(18) . . . . ?
Ag1 O1 C4 C9 86.08(19) . . . . ?
O1 C4 C5 C6 -179.33(15) . . . . ?
O1 C4 C5 C10 0.7(2) . . . . ?
O1 C4 C9 C8 -179.51(15) . . . . ?
O1 C4 C9 C15 0.9(2) . . . . ?
N2 C28 C29 C30 -178.71(16) . . . . ?
N2 C28 C29 C35 1.6(3) . . . . ?
N1 C2 C3 N2 7.6(2) . . . . ?
N1 C19 C24 C23 175.27(16) . . . . ?
N1 C19 C24 C25 -5.8(3) . . . . ?
C1 N2 C28 C33 103.0(2) . . . . ?
C1 N2 C28 C29 -77.6(2) . . . . ?
C1 N2 C3 C2 -7.0(2) . . . . ?
C1 N1 C2 C3 -6.9(2) . . . . ?
C1 N1 C19 C20 -87.3(2) . . . . ?
C1 N1 C19 C24 94.6(2) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C4 C5 C10 C11 66.4(2) . . . . ?
C4 C5 C10 C12 -55.6(2) . . . . ?
C4 C5 C10 C13 -174.51(16) . . . . ?
C4 C9 C15 C16 170.61(17) . . . . ?
C4 C9 C15 C17 -71.1(2) . . . . ?
C4 C9 C15 C18 51.9(2) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
C33 C28 C29 C35 -178.99(18) . . . . ?
C33 C32 C31 C30 0.4(3) . . . . ?
C33 C32 C31 C36 -179.07(18) . . . . ?
C20 C21 C22 C23 -2.0(3) . . . . ?
C20 C21 C22 C27 179.3(2) . . . . ?
C20 C19 C24 C23 -2.7(3) . . . . ?
C20 C19 C24 C25 176.19(17) . . . . ?
C28 N2 C1 Ag1 -7.0(3) . . . . ?
C28 N2 C1 N1 175.20(17) . . . . ?
C28 N2 C3 C2 -179.59(17) . . . . ?
C28 C33 C32 C31 0.4(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C5 C4 C9 C8 4.4(2) . . . . ?
C5 C4 C9 C15 -175.24(16) . . . . ?
C32 C33 C28 N2 178.38(15) . . . . ?
C32 C33 C28 C29 -1.0(3) . . . . ?
C32 C31 C30 C29 -0.8(3) . . . . ?
C8 C9 C15 C16 -9.0(2) . . . . ?
C8 C9 C15 C17 109.30(19) . . . . ?
C8 C9 C15 C18 -127.74(19) . . . . ?
C8 C7 C6 C5 3.1(3) . . . . ?
C34 C33 C28 N2 -2.1(2) . . . . ?
C34 C33 C28 C29 178.53(17) . . . . ?
C34 C33 C32 C31 -179.09(17) . . . . ?
C9 C4 C5 C6 -3.2(2) . . . . ?
C9 C4 C5 C10 176.79(15) . . . . ?
C9 C8 C7 C6 -1.8(3) . . . . ?
C9 C8 C7 C14 179.12(17) . . . . ?
C2 N1 C1 Ag1 -174.96(13) . . . . ?
C2 N1 C1 N2 2.8(2) . . . . ?
C2 N1 C19 C20 88.2(2) . . . . ?
C2 N1 C19 C24 -89.9(2) . . . . ?
C21 C20 C19 N1 -176.02(16) . . . . ?
C21 C20 C19 C24 2.0(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C7 C8 C9 C4 -1.9(3) . . . . ?
C7 C8 C9 C15 177.74(16) . . . . ?
C6 C5 C10 C11 -113.59(19) . . . . ?
C6 C5 C10 C12 124.43(18) . . . . ?
C6 C5 C10 C13 5.5(2) . . . . ?
C19 N1 C1 Ag1 0.9(3) . . . . ?
C19 N1 C1 N2 178.63(17) . . . . ?
C19 N1 C2 C3 177.10(17) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C19 C24 C23 C22 1.1(3) . . . . ?
C10 C5 C6 C7 179.40(16) . . . . ?
C26 C20 C21 C22 177.60(19) . . . . ?
C26 C20 C19 N1 6.8(3) . . . . ?
C26 C20 C19 C24 -175.20(17) . . . . ?
C3 N2 C1 Ag1 -179.32(14) . . . . ?
C3 N2 C1 N1 2.9(2) . . . . ?
C3 N2 C28 C33 -85.3(2) . . . . ?
C3 N2 C28 C29 94.0(2) . . . . ?
C14 C7 C6 C5 -177.83(17) . . . . ?
C25 C24 C23 C22 -177.8(2) . . . . ?
C35 C29 C30 C31 179.90(19) . . . . ?
C36 C31 C30 C29 178.71(19) . . . . ?
C27 C22 C23 C24 179.9(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'XRD oil and Kapton'
_olex2_submission_original_sample_id CH129
_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.689
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch-104-nhc_ag-mes_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2frzz5
_database_code_depnum_ccdc_archive 'CCDC 2257388'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_ch-104-nhc_ag-mes_auto 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note
RESPONSE: Co-crystallized Toluene molecules have uncommon ellipsoids
;
# Added during the CSD deposition process: Wednesday 19 April 2023 08:58 AM
# end Validation Reply Form

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (IMes)AgMes
_chemical_formula_moiety         'C30 H35 Ag N2, 0.5(C7 H8)'
_chemical_formula_sum            'C33.50 H39 Ag N2'
_chemical_formula_weight         577.53
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.12120(10)
_cell_length_b                   11.2160(2)
_cell_length_c                   14.9017(2)
_cell_angle_alpha                109.2690(10)
_cell_angle_beta                 90.0610(10)
_cell_angle_gamma                109.0160(10)
_cell_volume                     1498.50(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36787
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      80.0520
_cell_measurement_theta_min      3.0810
_shelx_estimated_absorpt_T_max   0.490
_shelx_estimated_absorpt_T_min   0.287
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5880
_reflns_number_total             5930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.092
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1221_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fs019
_database_code_depnum_ccdc_archive 'CCDC 2257390'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_exp_1221_auto       
;
PROBLEM: Check Calcd Resid. Dens.  1.50Ang From C4              2.91 eA-3
RESPONSE: Residual SMesAgCl could co-crystallize leading to residual electron density
;
# Added during the CSD deposition process: Wednesday 19 April 2023 08:58 AM
# end Validation Reply Form

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (SIMes)AgMes
_chemical_formula_moiety         'C30 H37 Ag N2'
_chemical_formula_sum            'C30 H37 Ag N2'
_chemical_formula_weight         533.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ag'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   15.7456(3)
_cell_length_b                   16.8545(4)
_cell_length_c                   19.8172(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5259.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18121
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      79.8310
_cell_measurement_theta_min      4.3770
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.573
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5370
_reflns_number_total             5617
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.088
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1272_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fs02b
_database_code_depnum_ccdc_archive 'CCDC 2257391'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (SIMes)AgMe
_chemical_formula_moiety         'C22 H29 Ag N2'
_chemical_formula_sum            'C22 H29 Ag N2'
_chemical_formula_weight         429.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Ag'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3928(6)
_cell_length_b                   14.3855(4)
_cell_length_c                   17.9551(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.995(4)
_cell_angle_gamma                90
_cell_volume                     4135.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43596
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3410
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    7.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64985
_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_absorpt_special_details   ?
_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    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_preparation       'Prepared from SIMesAgCl and MeMgBr'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.050
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -6.00   0.50    0.49    --  -49.52 107.00 -74.00  144
  2  ω     21.00  57.00   0.50    0.49    --   49.52-107.00-172.00   72
  3  ω    -72.00 -47.00   0.50    1.96    --  -85.75 107.00 -74.00   50
  4  ω   -145.00-120.00   0.50    1.96    --  -85.75-107.00-172.00   50
  5  ω     59.00  95.00   0.50    1.96    --  107.25-107.00-172.00   72
  6  ω    114.00 152.00   0.50    1.96    --  107.25 107.00 -74.00   76
  7  ω    -75.00 -38.00   0.50    0.49    --  -49.52 -57.00 150.00   74
  8  ω    -69.00 -43.00   0.50    0.49    --  -49.52 -57.00-180.00   52
  9  ω   -116.00 -55.00   0.50    0.49    --  -49.52 -57.00 120.00  122
 10  ω   -105.00 -48.00   0.50    0.49    --  -49.52 -38.00-150.00  114
 11  ω   -115.00 -74.00   0.50    0.49    --  -49.52-125.00  90.00   82
 12  ω   -120.00 -80.00   0.50    0.49    --  -49.52 -57.00-180.00   80
 13  ω     90.00 117.00   0.50    0.49    --   49.52  77.00-150.00   54
 14  ω    -18.00   7.00   0.50    0.49    --   49.52 -19.00 -60.00   50
 15  ω     32.00  58.00   0.50    0.49    --   49.52  77.00-150.00   52
 16  ω    -50.00 -14.00   0.50    1.96    --  -85.75  45.00-150.00   72
 17  ω    -95.00 -68.00   0.50    1.96    --  -85.75 -69.00 175.03   54
 18  ω    -91.00 -65.00   0.50    1.96    --  -85.75 -77.00-150.00   52
 19  ω    -95.00 -69.00   0.50    1.96    --  -85.75 -66.00-151.30   52
 20  ω   -114.00 -73.00   0.50    1.96    --  -85.75 -59.00 141.37   82
 21  ω    -48.00 -21.00   0.50    1.96    --  -85.75  45.00  30.00   54
 22  ω    -50.00 -24.00   0.50    1.96    --  -85.75  45.00-120.00   52
 23  ω    -90.00 -65.00   0.50    1.96    --  -85.75 -77.00-179.00   50
 24  ω    -92.00 -67.00   0.50    1.96    --  -85.75 -71.00 151.52   50
 25  ω    -92.00 -67.00   0.50    1.96    --  -85.75 -71.00-175.03   50
 26  ω   -158.00 -69.00   0.50    1.96    --  -85.75 -71.00 132.81  178
 27  ω    -97.00 -71.00   0.50    1.96    --  -85.75 -77.00-120.00   52
 28  ω    -94.00 -69.00   0.50    1.96    --  -85.75 -67.00 139.81   50
 29  ω    -99.00 -72.00   0.50    1.96    --  -85.75 -58.00-171.56   54
 30  ω    -98.00 -71.00   0.50    1.96    --  -85.75 -61.00 150.00   54
 31  ω   -148.00-121.00   0.50    1.96    --  -85.75 -71.00 151.52   54
 32  ω    -96.00 -71.00   0.50    1.96    --  -85.75 -61.00-180.00   50
 33  ω   -154.00-114.00   0.50    1.96    --  -85.75 -77.00-120.00   80
 34  ω     96.00 169.00   0.50    1.96    --  107.25  77.00-150.00  146
 35  ω     95.00 152.00   0.50    1.96    --  107.25  61.00 120.00  114
 36  ω    125.00 150.00   0.50    1.96    --  107.25  77.00  90.00   50
 37  ω     88.00 113.00   0.50    1.96    --  107.25  77.00  90.00   50
 38  ω    125.00 178.00   0.50    1.96    --  107.25  15.00 -60.00  106
 39  ω     35.00  98.00   0.50    1.96    --  107.25 -77.00  90.00  126
 40  ω    107.00 134.00   0.50    1.96    --  107.25  45.00-150.00   54
 41  ω    149.00 175.00   0.50    1.96    --  107.25  45.00-180.00   52
 42  ω     38.00  71.00   0.50    1.96    --  107.25 -61.00  90.00   66
 43  ω     38.00  63.00   0.50    1.96    --  107.25 -61.00-120.00   50
 44  ω    102.00 142.00   0.50    1.96    --  107.25  45.00-180.00   80
 45  ω     38.00  64.00   0.50    1.96    --  107.25 -77.00-180.00   52
 46  ω     36.00  69.00   0.50    1.96    --  107.25 -61.00-180.00   66
 47  ω    133.00 178.00   0.50    1.96    --  107.25  77.00 120.00   90
 48  ω     87.00 113.00   0.50    1.96    --  107.25  77.00 120.00   52
 49  ω    148.00 178.00   0.50    1.96    --  107.25  15.00  30.00   60
 50  ω    150.00 178.00   0.50    1.96    --  107.25  15.00 -30.00   56
 51  ω     38.00  79.00   0.50    1.96    --  107.25 -77.00 -30.00   82
 52  ω    135.00 176.00   0.50    1.96    --  107.25  30.00-120.00   82
 53  ω    118.00 145.00   0.50    1.96    --  107.25  15.00  30.00   54
 54  ω    110.00 135.00   0.50    1.96    --  107.25  15.00 -30.00   50
 55  ω     99.00 124.00   0.50    1.96    --  107.25  61.00-180.00   50
 56  ω    107.00 139.00   0.50    1.96    --  107.25  61.00-150.00   64
 57  ω    141.00 178.00   0.50    1.96    --  107.25  30.00-180.00   74
 58  ω    103.00 129.00   0.50    1.96    --  107.25  30.00-180.00   52
 59  ω     43.00  69.00   0.50    1.96    --  107.25 -61.00 120.00   52
 60  ω     38.00  71.00   0.50    1.96    --  107.25 -61.00   0.00   66
 61  ω     45.00  70.00   0.50    1.96    --  107.25 -61.00  30.00   50
;
_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      -0.0828843000
_diffrn_orient_matrix_UB_12      0.0492764000
_diffrn_orient_matrix_UB_13      -0.0495537000
_diffrn_orient_matrix_UB_21      0.0211460000
_diffrn_orient_matrix_UB_22      -0.0042878000
_diffrn_orient_matrix_UB_23      -0.0756365000
_diffrn_orient_matrix_UB_31      -0.0440488000
_diffrn_orient_matrix_UB_32      -0.0950070000
_diffrn_orient_matrix_UB_33      -0.0224731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8335
_reflns_number_total             8667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00039(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   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.113
_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)+(0.0486P)²+4.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_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:
 C24(H24A,H24B), C2(H2A,H2B), C3(H3A,H3B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C29(H29), C31(H31), C7(H7), C40(H40), C9(H9), C38(H38)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C34(H34A,H34B,H34C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C11(H11A,
 H11B,H11C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C35(H35A,H35B,H35C), C13(H13A,H13B,H13C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag2 Ag 0.52879(2) 0.75571(2) 0.56514(2) 0.02425(7) Uani 1 1 d . . . . .
Ag1 Ag 0.50366(2) 0.29745(2) 0.87695(2) 0.02562(7) Uani 1 1 d . . . . .
N4 N 0.34494(13) 0.70885(16) 0.46581(13) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.39614(14) 0.79098(17) 0.39577(13) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.68623(15) 0.24298(16) 0.97950(15) 0.0297(5) Uani 1 1 d . . . . .
N2 N 0.67762(13) 0.38750(16) 0.94494(14) 0.0286(5) Uani 1 1 d . . . . .
C23 C 0.41332(16) 0.75208(18) 0.46765(16) 0.0255(5) Uani 1 1 d . . . . .
C36 C 0.33837(15) 0.66625(19) 0.53536(16) 0.0273(5) Uani 1 1 d . . . . .
C27 C 0.45155(16) 0.8456(2) 0.37206(15) 0.0282(5) Uani 1 1 d . . . . .
C1 C 0.63391(16) 0.30997(18) 0.93905(15) 0.0255(5) Uani 1 1 d . . . . .
C28 C 0.44737(17) 0.9422(2) 0.37612(15) 0.0300(5) Uani 1 1 d . . . . .
C41 C 0.31560(16) 0.7215(2) 0.58707(17) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.64809(17) 0.1211(2) 1.05308(16) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.63588(16) 0.4991(2) 0.83351(16) 0.0295(5) Uani 1 1 d . . . . .
C5 C 0.66251(16) 0.14852(19) 0.98539(16) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.60789(17) 0.53273(18) 0.95337(16) 0.0293(5) Uani 1 1 d . . . . .
C16 C 0.59696(17) 0.5823(2) 0.79979(16) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.593152 0.599309 0.747326 0.039 Uiso 1 1 calc R U . . .
C18 C 0.56981(17) 0.61593(19) 0.91787(17) 0.0311(6) Uani 1 1 d . . . . .
H18 H 0.547796 0.655916 0.946797 0.037 Uiso 1 1 calc R U . . .
C8 C 0.61699(17) -0.0349(2) 0.99678(18) 0.0332(6) Uani 1 1 d . . . . .
C37 C 0.35506(18) 0.5717(2) 0.54929(19) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.56346(17) 0.6415(2) 0.84083(18) 0.0319(6) Uani 1 1 d . . . . .
C10 C 0.65498(17) 0.0866(2) 0.92289(16) 0.0291(5) Uani 1 1 d . . . . .
C24 C 0.30892(17) 0.7757(2) 0.33794(16) 0.0323(6) Uani 1 1 d . . . . .
H24A H 0.307096 0.742090 0.289151 0.039 Uiso 1 1 calc R U . . .
H24B H 0.278481 0.835244 0.321393 0.039 Uiso 1 1 calc R U . . .
C32 C 0.50411(17) 0.8021(2) 0.34038(16) 0.0312(6) Uani 1 1 d . . . . .
C29 C 0.49287(18) 0.9957(2) 0.34261(16) 0.0321(6) Uani 1 1 d . . . . .
H29 H 0.490234 1.061564 0.344561 0.039 Uiso 1 1 calc R U . . .
C2 C 0.77454(17) 0.2737(2) 1.01637(18) 0.0332(6) Uani 1 1 d . . . . .
H2A H 0.809132 0.240866 0.992065 0.040 Uiso 1 1 calc R U . . .
H2B H 0.798516 0.263391 1.075597 0.040 Uiso 1 1 calc R U . . .
C31 C 0.54871(17) 0.8584(2) 0.30808(16) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.584874 0.830065 0.286519 0.040 Uiso 1 1 calc R U . . .
C7 C 0.62561(17) 0.0286(2) 1.05748(18) 0.0341(6) Uani 1 1 d . . . . .
H7 H 0.615964 0.008657 1.103535 0.041 Uiso 1 1 calc R U . . .
C40 C 0.31140(18) 0.6806(2) 0.65548(18) 0.0366(6) Uani 1 1 d . . . . .
H40 H 0.296306 0.717636 0.691480 0.044 Uiso 1 1 calc R U . . .
C14 C 0.64043(16) 0.47520(19) 0.91038(16) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.63173(17) -0.0047(2) 0.92993(17) 0.0326(6) Uani 1 1 d . . . . .
H9 H 0.625774 -0.047590 0.887795 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6551(2) 0.1888(2) 1.11939(19) 0.0410(7) Uani 1 1 d . . . . .
H12A H 0.713679 0.206617 1.148260 0.062 Uiso 1 1 calc R U . . .
H12B H 0.634362 0.159595 1.157264 0.062 Uiso 1 1 calc R U . . .
H12C H 0.621739 0.244275 1.095791 0.062 Uiso 1 1 calc R U . . .
C30 C 0.54193(18) 0.9545(2) 0.30647(16) 0.0329(6) Uani 1 1 d . . . . .
C34 C 0.39637(19) 0.9880(2) 0.41683(18) 0.0374(6) Uani 1 1 d . . . . .
H34A H 0.338751 0.965222 0.392671 0.056 Uiso 1 1 calc R U . . .
H34B H 0.396846 1.055532 0.409650 0.056 Uiso 1 1 calc R U . . .
H34C H 0.420270 0.973200 0.474698 0.056 Uiso 1 1 calc R U . . .
C3 C 0.76761(17) 0.3772(2) 0.99598(19) 0.0375(6) Uani 1 1 d . . . . .
H3A H 0.784013 0.415815 1.045430 0.045 Uiso 1 1 calc R U . . .
H3B H 0.802582 0.394190 0.965814 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6128(2) 0.5048(2) 1.03637(18) 0.0367(6) Uani 1 1 d . . . . .
H20A H 0.587741 0.553623 1.057764 0.055 Uiso 1 1 calc R U . . .
H20B H 0.671349 0.496305 1.072764 0.055 Uiso 1 1 calc R U . . .
H20C H 0.582318 0.446449 1.032311 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5215(2) 0.7307(2) 0.8019(2) 0.0408(7) Uani 1 1 d . . . . .
H22A H 0.562544 0.781244 0.817478 0.061 Uiso 1 1 calc R U . . .
H22B H 0.476549 0.745279 0.820058 0.061 Uiso 1 1 calc R U . . .
H22C H 0.498164 0.723588 0.742970 0.061 Uiso 1 1 calc R U . . .
C25 C 0.27271(18) 0.7165(2) 0.38729(17) 0.0367(6) Uani 1 1 d . . . . .
H25A H 0.224853 0.747827 0.393440 0.044 Uiso 1 1 calc R U . . .
H25B H 0.254765 0.654669 0.362279 0.044 Uiso 1 1 calc R U . . .
C26 C 0.64442(18) 0.7606(3) 0.66249(18) 0.0393(7) Uani 1 1 d . . . . .
H26A H 0.686706 0.784560 0.644008 0.059 Uiso 1 1 calc R U . . .
H26B H 0.660137 0.697950 0.684625 0.059 Uiso 1 1 calc R U . . .
H26C H 0.640696 0.801630 0.704531 0.059 Uiso 1 1 calc R U . . .
C39 C 0.32878(19) 0.5870(3) 0.67242(19) 0.0408(7) Uani 1 1 d . . . . .
C21 C 0.6704(2) 0.4364(3) 0.78676(19) 0.0413(7) Uani 1 1 d . . . . .
H21A H 0.646291 0.453655 0.729405 0.062 Uiso 1 1 calc R U . . .
H21B H 0.656212 0.371716 0.792791 0.062 Uiso 1 1 calc R U . . .
H21C H 0.731310 0.443164 0.807686 0.062 Uiso 1 1 calc R U . . .
C4 C 0.37311(18) 0.2870(2) 0.8141(2) 0.0394(7) Uani 1 1 d . . . . .
H4A H 0.356770 0.316018 0.760695 0.059 Uiso 1 1 calc R U . . .
H4B H 0.345097 0.318786 0.844770 0.059 Uiso 1 1 calc R U . . .
H4C H 0.356812 0.221335 0.807503 0.059 Uiso 1 1 calc R U . . .
C38 C 0.34956(19) 0.5338(2) 0.6186(2) 0.0416(7) Uani 1 1 d . . . . .
H38 H 0.360420 0.469373 0.629271 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6699(2) 0.1174(2) 0.84950(17) 0.0382(7) Uani 1 1 d . . . . .
H11A H 0.628668 0.164741 0.820214 0.057 Uiso 1 1 calc R U . . .
H11B H 0.664596 0.063914 0.814010 0.057 Uiso 1 1 calc R U . . .
H11C H 0.726230 0.143567 0.866503 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5131(2) 0.6982(2) 0.3413(2) 0.0416(7) Uani 1 1 d . . . . .
H33A H 0.558720 0.678971 0.391531 0.062 Uiso 1 1 calc R U . . .
H33B H 0.525649 0.678612 0.294907 0.062 Uiso 1 1 calc R U . . .
H33C H 0.460922 0.669090 0.337902 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2969(2) 0.8233(2) 0.5700(2) 0.0421(7) Uani 1 1 d . . . . .
H42A H 0.347730 0.855909 0.573755 0.063 Uiso 1 1 calc R U . . .
H42B H 0.276948 0.849347 0.609681 0.063 Uiso 1 1 calc R U . . .
H42C H 0.253703 0.831010 0.515453 0.063 Uiso 1 1 calc R U . . .
C43 C 0.3781(2) 0.5127(2) 0.4917(2) 0.0492(8) Uani 1 1 d . . . . .
H43A H 0.332598 0.514088 0.438001 0.074 Uiso 1 1 calc R U . . .
H43B H 0.387593 0.448467 0.511491 0.074 Uiso 1 1 calc R U . . .
H43C H 0.429200 0.537075 0.488150 0.074 Uiso 1 1 calc R U . . .
C35 C 0.5846(2) 1.0128(3) 0.2639(2) 0.0452(7) Uani 1 1 d . . . . .
H35A H 0.555337 1.005491 0.205251 0.068 Uiso 1 1 calc R U . . .
H35B H 0.642652 0.992397 0.280388 0.068 Uiso 1 1 calc R U . . .
H35C H 0.583407 1.078263 0.278469 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5923(2) -0.1347(2) 1.0028(2) 0.0449(7) Uani 1 1 d . . . . .
H13A H 0.599832 -0.148217 1.058740 0.067 Uiso 1 1 calc R U . . .
H13B H 0.627477 -0.176525 0.986605 0.067 Uiso 1 1 calc R U . . .
H13C H 0.533599 -0.143917 0.967012 0.067 Uiso 1 1 calc R U . . .
C44 C 0.3258(3) 0.5447(3) 0.7481(2) 0.0588(10) Uani 1 1 d . . . . .
H44A H 0.294507 0.486179 0.734545 0.088 Uiso 1 1 calc R U . . .
H44B H 0.298213 0.587837 0.771996 0.088 Uiso 1 1 calc R U . . .
H44C H 0.382820 0.532518 0.787050 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ag2 C23 2.087(3) . ?
Ag2 C26 2.088(3) . ?
Ag1 C1 2.106(3) . ?
Ag1 C4 2.110(3) . ?
N4 C23 1.331(3) . ?
N4 C36 1.435(3) . ?
N4 C25 1.481(3) . ?
N3 C23 1.329(3) . ?
N3 C27 1.431(3) . ?
N3 C24 1.482(3) . ?
N1 C1 1.330(4) . ?
N1 C5 1.436(4) . ?
N1 C2 1.482(3) . ?
N2 C1 1.331(3) . ?
N2 C14 1.443(4) . ?
N2 C3 1.480(3) . ?
C36 C41 1.392(4) . ?
C36 C37 1.393(4) . ?
C27 C28 1.395(4) . ?
C27 C32 1.399(4) . ?
C28 C29 1.397(4) . ?
C28 C34 1.504(4) . ?
C41 C40 1.389(4) . ?
C41 C42 1.507(4) . ?
C6 C5 1.391(4) . ?
C6 C7 1.398(4) . ?
C6 C12 1.506(4) . ?
C15 C16 1.393(4) . ?
C15 C14 1.394(4) . ?
C15 C21 1.507(4) . ?
C5 C10 1.398(4) . ?
C19 C18 1.396(4) . ?
C19 C14 1.394(4) . ?
C19 C20 1.514(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C8 C7 1.384(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.514(4) . ?
C37 C38 1.396(4) . ?
C37 C43 1.508(5) . ?
C17 C22 1.506(4) . ?
C10 C9 1.395(4) . ?
C10 C11 1.506(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.531(4) . ?
C32 C31 1.395(4) . ?
C32 C33 1.504(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(4) . ?
C7 H7 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.388(5) . ?
C9 H9 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 C35 1.510(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39 C38 1.387(5) . ?
C39 C44 1.509(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C38 H38 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
C23 Ag2 C26 179.48(12) . . ?
C1 Ag1 C4 179.12(12) . . ?
C23 N4 C36 123.5(2) . . ?
C23 N4 C25 114.0(2) . . ?
C36 N4 C25 122.2(2) . . ?
C23 N3 C27 126.7(2) . . ?
C23 N3 C24 113.5(2) . . ?
C27 N3 C24 119.8(2) . . ?
C1 N1 C5 124.8(2) . . ?
C1 N1 C2 113.4(2) . . ?
C5 N1 C2 121.7(2) . . ?
C1 N2 C14 123.5(2) . . ?
C1 N2 C3 113.5(2) . . ?
C14 N2 C3 122.8(2) . . ?
N4 C23 Ag2 126.18(19) . . ?
N3 C23 Ag2 125.57(19) . . ?
N3 C23 N4 108.2(2) . . ?
C41 C36 N4 118.5(2) . . ?
C41 C36 C37 122.1(3) . . ?
C37 C36 N4 119.4(3) . . ?
C28 C27 N3 118.5(2) . . ?
C28 C27 C32 121.5(3) . . ?
C32 C27 N3 119.9(3) . . ?
N1 C1 Ag1 126.33(19) . . ?
N1 C1 N2 108.4(2) . . ?
N2 C1 Ag1 125.24(19) . . ?
C27 C28 C29 118.4(3) . . ?
C27 C28 C34 121.0(3) . . ?
C29 C28 C34 120.6(3) . . ?
C36 C41 C42 121.0(3) . . ?
C40 C41 C36 118.4(3) . . ?
C40 C41 C42 120.6(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C12 121.4(3) . . ?
C7 C6 C12 120.6(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C21 120.3(3) . . ?
C14 C15 C21 121.6(3) . . ?
C6 C5 N1 119.2(2) . . ?
C6 C5 C10 121.9(3) . . ?
C10 C5 N1 118.9(2) . . ?
C18 C19 C20 120.7(3) . . ?
C14 C19 C18 118.6(2) . . ?
C14 C19 C20 120.6(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 H16 119.1 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C13 121.0(3) . . ?
C9 C8 C13 120.7(3) . . ?
C36 C37 C38 117.3(3) . . ?
C36 C37 C43 121.3(3) . . ?
C38 C37 C43 121.4(3) . . ?
C16 C17 C22 120.1(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C22 121.4(3) . . ?
C5 C10 C11 121.4(3) . . ?
C9 C10 C5 117.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
N3 C24 H24A 111.3 . . ?
N3 C24 H24B 111.3 . . ?
N3 C24 C25 102.5(2) . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C27 C32 C33 121.5(3) . . ?
C31 C32 C27 117.9(3) . . ?
C31 C32 C33 120.6(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.3(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 119.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
C15 C14 N2 118.9(2) . . ?
C19 C14 N2 119.5(2) . . ?
C19 C14 C15 121.6(3) . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 C35 120.8(3) . . ?
C31 C30 C29 118.5(3) . . ?
C31 C30 C35 120.6(3) . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C3 C2 102.2(2) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C25 C24 101.8(2) . . ?
N4 C25 H25A 111.4 . . ?
N4 C25 H25B 111.4 . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
Ag2 C26 H26A 109.5 . . ?
Ag2 C26 H26B 109.5 . . ?
Ag2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C39 C44 120.5(3) . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C44 121.0(3) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ag1 C4 H4A 109.5 . . ?
Ag1 C4 H4B 109.5 . . ?
Ag1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(3) . . ?
C39 C38 H38 118.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
N4 C36 C41 C40 -178.3(2) . . . . ?
N4 C36 C41 C42 1.0(4) . . . . ?
N4 C36 C37 C38 178.7(2) . . . . ?
N4 C36 C37 C43 -1.3(4) . . . . ?
N3 C27 C28 C29 -171.2(2) . . . . ?
N3 C27 C28 C34 9.8(4) . . . . ?
N3 C27 C32 C31 171.6(2) . . . . ?
N3 C27 C32 C33 -8.8(4) . . . . ?
N3 C24 C25 N4 0.8(3) . . . . ?
N1 C5 C10 C9 -179.9(2) . . . . ?
N1 C5 C10 C11 -0.9(4) . . . . ?
N1 C2 C3 N2 -4.6(3) . . . . ?
C23 N4 C36 C41 85.1(3) . . . . ?
C23 N4 C36 C37 -94.7(3) . . . . ?
C23 N4 C25 C24 -0.6(3) . . . . ?
C23 N3 C27 C28 -96.5(3) . . . . ?
C23 N3 C27 C32 87.9(3) . . . . ?
C23 N3 C24 C25 -0.9(3) . . . . ?
C36 N4 C23 Ag2 7.3(4) . . . . ?
C36 N4 C23 N3 -174.2(2) . . . . ?
C36 N4 C25 C24 173.7(2) . . . . ?
C36 C41 C40 C39 -0.4(4) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C27 N3 C23 Ag2 -2.7(4) . . . . ?
C27 N3 C23 N4 178.8(3) . . . . ?
C27 N3 C24 C25 -179.2(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C27 C32 C31 C30 -0.3(4) . . . . ?
C1 N1 C5 C6 -96.9(3) . . . . ?
C1 N1 C5 C10 83.4(3) . . . . ?
C1 N1 C2 C3 3.7(3) . . . . ?
C1 N2 C14 C15 -94.0(3) . . . . ?
C1 N2 C14 C19 84.2(3) . . . . ?
C1 N2 C3 C2 4.6(3) . . . . ?
C28 C27 C32 C31 -3.9(4) . . . . ?
C28 C27 C32 C33 175.7(3) . . . . ?
C28 C29 C30 C31 -3.5(4) . . . . ?
C28 C29 C30 C35 174.5(3) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
C41 C36 C37 C43 178.9(3) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
C41 C40 C39 C44 178.5(3) . . . . ?
C6 C5 C10 C9 0.4(4) . . . . ?
C6 C5 C10 C11 179.4(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C22 -179.7(3) . . . . ?
C5 N1 C1 Ag1 2.2(4) . . . . ?
C5 N1 C1 N2 -178.4(2) . . . . ?
C5 N1 C2 C3 -178.7(3) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C5 C10 C9 C8 -0.6(4) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C19 C18 C17 C22 179.3(3) . . . . ?
C16 C15 C14 N2 177.6(2) . . . . ?
C16 C15 C14 C19 -0.6(4) . . . . ?
C18 C19 C14 N2 -178.0(2) . . . . ?
C18 C19 C14 C15 0.2(4) . . . . ?
C37 C36 C41 C40 1.5(4) . . . . ?
C37 C36 C41 C42 -179.2(3) . . . . ?
C24 N3 C23 Ag2 179.1(2) . . . . ?
C24 N3 C23 N4 0.6(3) . . . . ?
C24 N3 C27 C28 81.5(3) . . . . ?
C24 N3 C27 C32 -94.1(3) . . . . ?
C32 C27 C28 C29 4.3(4) . . . . ?
C32 C27 C28 C34 -174.6(2) . . . . ?
C32 C31 C30 C29 3.9(4) . . . . ?
C32 C31 C30 C35 -174.1(3) . . . . ?
C2 N1 C1 Ag1 179.67(19) . . . . ?
C2 N1 C1 N2 -1.0(3) . . . . ?
C2 N1 C5 C6 85.9(3) . . . . ?
C2 N1 C5 C10 -93.8(3) . . . . ?
C7 C6 C5 N1 -179.6(2) . . . . ?
C7 C6 C5 C10 0.1(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C40 C39 C38 C37 1.3(5) . . . . ?
C14 N2 C1 Ag1 1.5(4) . . . . ?
C14 N2 C1 N1 -177.9(2) . . . . ?
C14 N2 C3 C2 -179.9(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C19 C18 C17 0.5(4) . . . . ?
C9 C8 C7 C6 0.3(4) . . . . ?
C12 C6 C5 N1 1.3(4) . . . . ?
C12 C6 C5 C10 -179.0(3) . . . . ?
C12 C6 C7 C8 178.7(3) . . . . ?
C34 C28 C29 C30 178.4(3) . . . . ?
C3 N2 C1 Ag1 176.9(2) . . . . ?
C3 N2 C1 N1 -2.5(3) . . . . ?
C3 N2 C14 C15 91.0(3) . . . . ?
C3 N2 C14 C19 -90.8(3) . . . . ?
C20 C19 C18 C17 -178.7(3) . . . . ?
C20 C19 C14 N2 1.2(4) . . . . ?
C20 C19 C14 C15 179.3(2) . . . . ?
C25 N4 C23 Ag2 -178.5(2) . . . . ?
C25 N4 C23 N3 0.0(3) . . . . ?
C25 N4 C36 C41 -88.6(3) . . . . ?
C25 N4 C36 C37 91.6(3) . . . . ?
C21 C15 C16 C17 179.3(3) . . . . ?
C21 C15 C14 N2 -1.3(4) . . . . ?
C21 C15 C14 C19 -179.5(3) . . . . ?
C11 C10 C9 C8 -179.6(3) . . . . ?
C33 C32 C31 C30 -179.9(3) . . . . ?
C42 C41 C40 C39 -179.7(3) . . . . ?
C43 C37 C38 C39 179.7(3) . . . . ?
C13 C8 C7 C6 -179.8(3) . . . . ?
C13 C8 C9 C10 -179.7(3) . . . . ?
C44 C39 C38 C37 -178.2(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'XRD oil and Kapton'
_olex2_submission_original_sample_id CH128
_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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.726
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive,decomposes quickly'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1203_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fs03c
_database_code_depnum_ccdc_archive 'CCDC 2257392'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (SIMes)AgOTBOS
_chemical_name_systematic        (SIMes)Ag(OSi(OtBu)3)
_chemical_formula_moiety         'C33 H53 Ag N2 O4 Si'
_chemical_formula_sum            'C33 H53 Ag N2 O4 Si'
_chemical_formula_weight         677.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag N C H O Si'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1099(2)
_cell_length_b                   16.5691(2)
_cell_length_c                   19.2966(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.487(2)
_cell_angle_gamma                90
_cell_volume                     3439.20(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57122
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9880
_cell_measurement_theta_min      2.2960
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.416
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57824
_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_absorpt_special_details   ?
_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    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       'Prepared from SIMesAgCl and NaTBOS'
_exptl_crystal_recrystallization_method 'Crystallized from cold Toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.795
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -66.00   0.50    0.18    --  -49.52-140.00 -49.00   96
  2  ω   -120.00 -95.00   0.50    0.18    --  -49.52-131.00 124.00   50
  3  ω    -83.00 -58.00   0.50    0.18    --  -49.52 140.00  10.00   50
  4  ω    -73.00 -47.00   0.50    0.18    --  -49.52 131.00-163.00   52
  5  ω     58.00  98.00   0.50    0.18    --   49.52-131.00 124.00   80
  6  ω     45.00 100.00   0.50    0.18    --   49.52-140.00 -49.00  110
  7  ω   -140.00-115.00   0.50    0.73    --  -90.00-131.00 124.00   50
  8  ω   -134.00-109.00   0.50    0.73    --  -90.00-140.00 -49.00   50
  9  ω    -79.00 -54.00   0.50    0.73    --  -90.00 131.00-163.00   50
 10  ω    105.00 130.00   0.50    0.73    --  111.50 140.00  10.00   50
 11  ω    129.00 155.00   0.50    0.73    --  111.50 131.00-163.00   52
 12  ω     77.00 116.00   0.50    0.73    --  111.50-131.00 124.00   78
 13  ω     95.00 123.00   0.50    0.73    --  111.50-140.00 -49.00   56
 14  ω    -25.00  24.00   0.50    0.18    --  -49.52  19.00  90.00   98
 15  ω   -121.00 -77.00   0.50    0.18    --  -49.52-125.00-180.00   88
 16  ω    -21.00  20.00   0.50    0.18    --  -49.52  19.00 120.00   82
 17  ω    -24.00   1.00   0.50    0.18    --  -49.52  19.00  60.00   50
 18  ω   -121.00 -73.00   0.50    0.18    --  -49.52-125.00  60.00   96
 19  ω    -27.00   8.00   0.50    0.18    --  -49.52  19.00-180.00   70
 20  ω     53.00 108.00   0.50    0.18    --   49.52  77.00 -90.00  110
 21  ω    -22.00  26.00   0.50    0.18    --   49.52 -19.00 -90.00   96
 22  ω     -5.00  23.00   0.50    0.18    --   49.52 -19.00  90.00   56
 23  ω    130.00 176.00   0.50    0.73    --  111.50  30.00-150.00   92
 24  ω     91.00 132.00   0.50    0.73    --  111.50 -88.00  34.20   82
 25  ω     41.00  77.00   0.50    0.73    --  111.50 -88.00  34.20   72
 26  ω     69.00 104.00   0.50    0.73    --  111.50-125.00 -90.00   70
 27  ω     42.00  71.00   0.50    0.73    --  111.50 -61.00-150.00   58
 28  ω     41.00  70.00   0.50    0.73    --  111.50 -61.00-180.00   58
 29  ω     42.00  69.00   0.50    0.73    --  111.50 -61.00 150.00   54
 30  ω    104.00 130.00   0.50    0.73    --  111.50  15.00  60.00   52
 31  ω     44.00  70.00   0.50    0.73    --  111.50 -61.00  30.00   52
 32  ω     91.00 178.00   0.50    0.73    --  111.50  77.00  90.00  174
 33  ω     42.00 104.00   0.50    0.73    --  111.50 -95.00-180.00  124
 34  ω     43.00 105.00   0.50    0.73    --  111.50 -95.00   0.00  124
 35  ω    140.00 177.00   0.50    0.73    --  111.50 125.00-150.00   74
 36  ω     45.00  92.00   0.50    0.73    --  111.50 -77.00 120.00   94
 37  ω     50.00  77.00   0.50    0.73    --  111.50 -77.00  30.00   54
 38  ω     43.00 106.00   0.50    0.73    --  111.50 -99.00 -28.58  126
 39  ω    108.00 167.00   0.50    0.73    --  111.50  45.00 -60.00  118
 40  ω    142.00 169.00   0.50    0.73    --  111.50  61.00-120.00   54
 41  ω     97.00 122.00   0.50    0.73    --  111.50-138.00-171.65   50
 42  ω    105.00 133.00   0.50    0.73    --  111.50  30.00-120.00   56
 43  ω     96.00 133.00   0.50    0.73    --  111.50  77.00-120.00   74
 44  ω    113.00 178.00   0.50    0.73    --  111.50  45.00  60.00  130
 45  ω     61.00 111.00   0.50    0.73    --  111.50-125.00 -60.00  100
 46  ω     54.00  98.00   0.50    0.73    --  111.50 -77.00-120.00   88
 47  ω     97.00 135.00   0.50    0.73    --  111.50  61.00-180.00   76
 48  ω    104.00 132.00   0.50    0.73    --  111.50  30.00  60.00   56
 49  ω     64.00 109.00   0.50    0.73    --  111.50-125.00 -30.00   90
 50  ω     41.00  91.00   0.50    0.73    --  111.50 -77.00-180.00  100
 51  ω     49.00  75.00   0.50    0.73    --  111.50 -95.00 -60.00   52
 52  ω     42.00  91.00   0.50    0.73    --  111.50 -77.00 150.00   98
 53  ω     41.00  66.00   0.50    0.73    --  111.50 -61.00  60.00   50
 54  ω     46.00  71.00   0.50    0.73    --  111.50 -77.00-150.00   50
 55  ω     43.00  68.00   0.50    0.73    --  111.50 -77.00 -60.00   50
 56  ω     78.00 103.00   0.50    0.73    --  111.50 -77.00 -60.00   50
 57  ω     51.00  77.00   0.50    0.73    --  111.50 -77.00   0.00   52
 58  ω     83.00 108.00   0.50    0.73    --  111.50-125.00-120.00   50
 59  ω    105.00 145.00   0.50    0.73    --  111.50  15.00-180.00   80
 60  ω    138.00 166.00   0.50    0.73    --  111.50  15.00 -30.00   56
 61  ω    101.00 149.00   0.50    0.73    --  111.50 125.00  30.00   96
 62  ω    104.00 144.00   0.50    0.73    --  111.50  30.00   0.00   80
 63  ω     73.00 105.00   0.50    0.73    --  111.50 -95.00 -90.00   64
 64  ω     47.00  73.00   0.50    0.73    --  111.50 -95.00  30.00   52
 65  ω    120.00 164.00   0.50    0.73    --  111.50  30.00-180.00   88
 66  ω    120.00 157.00   0.50    0.73    --  111.50  30.00 -90.00   74
 67  ω    122.00 170.00   0.50    0.73    --  111.50  30.00 150.00   96
 68  ω     89.00 125.00   0.50    0.73    --  111.50 -87.00 -82.90   72
 69  ω     97.00 133.00   0.50    0.73    --  111.50  61.00 -60.00   72
 70  ω     98.00 125.00   0.50    0.73    --  111.50 125.00  90.00   54
 71  ω    141.00 166.00   0.50    0.73    --  111.50 125.00  90.00   50
 72  ω    103.00 129.00   0.50    0.73    --  111.50 125.00 120.00   52
 73  ω    131.00 156.00   0.50    0.73    --  111.50 125.00 150.00   50
 74  ω    111.00 148.00   0.50    0.73    --  111.50  30.00 -60.00   74
 75  ω    142.00 177.00   0.50    0.73    --  111.50  77.00-120.00   70
 76  ω    144.00 173.00   0.50    0.73    --  111.50  77.00 -90.00   58
 77  ω    153.00 178.00   0.50    0.73    --  111.50  77.00 -30.00   50
 78  ω     63.00  88.00   0.50    0.73    --  111.50 -86.00  94.78   50
 79  ω    108.00 134.00   0.50    0.73    --  111.50 -86.00  94.78   52
 80  ω    104.00 135.00   0.50    0.73    --  111.50  30.00 120.00   62
;
_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      -0.0334751000
_diffrn_orient_matrix_UB_12      0.0875498000
_diffrn_orient_matrix_UB_13      -0.0243165000
_diffrn_orient_matrix_UB_21      -0.1027143000
_diffrn_orient_matrix_UB_22      -0.0313039000
_diffrn_orient_matrix_UB_23      -0.0635193000
_diffrn_orient_matrix_UB_31      -0.0941128000
_diffrn_orient_matrix_UB_32      0.0030659000
_diffrn_orient_matrix_UB_33      0.0465081000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7428
_reflns_number_total             7488
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00050(5)
_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   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.129
_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)+(0.0476P)²+2.8877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_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:
 C18(H18), C20(H20), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C23(H23a,H23b,
 H23c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C9(H9a,H9b,H9c), C13(H13a,
 H13b,H13c), C5(H5a,H5b,H5c), C10(H10a,H10b,H10c), C6(H6a,H6b,H6c), C14(H14a,
 H14b,H14c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55526(2) 0.72052(2) 0.41913(2) 0.01631(7) Uani 1 1 d . . . . .
Si1 Si 0.86770(5) 0.72705(3) 0.42861(3) 0.01579(11) Uani 1 1 d . . . . .
O4 O 0.88985(13) 0.65473(8) 0.37458(7) 0.0199(3) Uani 1 1 d . . . . .
O3 O 0.99210(13) 0.72320(8) 0.49597(8) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.74302(14) 0.72265(8) 0.45334(8) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.88718(13) 0.80931(8) 0.38477(7) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.28866(16) 0.78006(10) 0.37325(11) 0.0223(4) Uani 1 1 d . . . . .
N1 N 0.29808(15) 0.65060(10) 0.36215(10) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.36535(19) 0.71692(11) 0.38280(12) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.85830(19) 0.89110(12) 0.39890(11) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.16362(19) 0.66698(14) 0.33558(15) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.115328 0.639628 0.365451 0.040 Uiso 1 1 calc R U . . .
H2B H 0.132383 0.649344 0.285261 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7257(2) 0.55699(13) 0.34205(13) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.679425 0.582595 0.373222 0.042 Uiso 1 1 calc R U . . .
H15B H 0.781842 0.516042 0.369188 0.042 Uiso 1 1 calc R U . . .
H15C H 0.667231 0.531398 0.301471 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1429(2) 0.68767(14) 0.60144(11) 0.0266(4) Uani 1 1 d . . . . .
H7A H 1.188550 0.657099 0.572733 0.040 Uiso 1 1 calc R U . . .
H7B H 1.156821 0.663198 0.649019 0.040 Uiso 1 1 calc R U . . .
H7C H 1.172479 0.743617 0.606179 0.040 Uiso 1 1 calc R U . . .
C4 C 1.00452(19) 0.68625(12) 0.56470(10) 0.0202(4) Uani 1 1 d . . . . .
C21 C 0.36547(18) 0.90664(12) 0.33519(11) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.80074(18) 0.62030(13) 0.31466(11) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.1569(2) 0.75856(14) 0.34211(15) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.124601 0.784185 0.294753 0.038 Uiso 1 1 calc R U . . .
H3B H 0.103938 0.774380 0.374208 0.038 Uiso 1 1 calc R U . . .
C26 C 0.38228(18) 0.53866(12) 0.30729(11) 0.0204(4) Uani 1 1 d . . . . .
C25 C 0.34338(18) 0.56955(12) 0.36551(11) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.8955(2) 0.90890(12) 0.47884(11) 0.0249(4) Uani 1 1 d . . . . .
H11A H 0.844970 0.876071 0.503074 0.037 Uiso 1 1 calc R U . . .
H11B H 0.881781 0.966221 0.486811 0.037 Uiso 1 1 calc R U . . .
H11C H 0.983544 0.895873 0.498095 0.037 Uiso 1 1 calc R U . . .
C19 C 0.37723(19) 1.02624(12) 0.40918(12) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.33861(19) 0.98043(12) 0.46003(11) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.331080 1.005636 0.502965 0.028 Uiso 1 1 calc R U . . .
C16 C 0.32412(17) 0.86297(11) 0.38667(11) 0.0194(4) Uani 1 1 d . . . . .
C20 C 0.39143(19) 0.98819(13) 0.34757(12) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.419602 1.018691 0.313018 0.029 Uiso 1 1 calc R U . . .
C27 C 0.41960(19) 0.45806(12) 0.31030(11) 0.0232(4) Uani 1 1 d . . . . .
H27 H 0.446306 0.435845 0.271274 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2694(2) 0.85025(14) 0.50550(12) 0.0285(4) Uani 1 1 d . . . . .
H23A H 0.274709 0.883553 0.548131 0.043 Uiso 1 1 calc R U . . .
H23B H 0.323199 0.802905 0.518345 0.043 Uiso 1 1 calc R U . . .
H23C H 0.183258 0.832629 0.486305 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3824(2) 0.86697(15) 0.26793(12) 0.0292(4) Uani 1 1 d . . . . .
H22A H 0.454105 0.830517 0.279986 0.044 Uiso 1 1 calc R U . . .
H22B H 0.396635 0.908458 0.234658 0.044 Uiso 1 1 calc R U . . .
H22C H 0.307552 0.836153 0.245438 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3993(2) 1.11550(13) 0.42039(14) 0.0323(5) Uani 1 1 d . . . . .
H24A H 0.319715 1.144142 0.406784 0.049 Uiso 1 1 calc R U . . .
H24B H 0.453526 1.134482 0.390767 0.049 Uiso 1 1 calc R U . . .
H24C H 0.439139 1.125957 0.470914 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7194(2) 0.90505(13) 0.36823(12) 0.0261(4) Uani 1 1 d . . . . .
H9A H 0.696891 0.891399 0.317196 0.039 Uiso 1 1 calc R U . . .
H9B H 0.699677 0.961858 0.374301 0.039 Uiso 1 1 calc R U . . .
H9C H 0.672281 0.870837 0.393514 0.039 Uiso 1 1 calc R U . . .
C17 C 0.31068(18) 0.89881(12) 0.44985(11) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.7173(2) 0.68520(15) 0.27142(11) 0.0291(5) Uani 1 1 d . . . . .
H13A H 0.768782 0.726308 0.256248 0.044 Uiso 1 1 calc R U . . .
H13B H 0.667834 0.710350 0.301069 0.044 Uiso 1 1 calc R U . . .
H13C H 0.661680 0.660662 0.229148 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9565(2) 0.59977(14) 0.55574(13) 0.0320(5) Uani 1 1 d . . . . .
H5A H 0.867662 0.599966 0.531637 0.048 Uiso 1 1 calc R U . . .
H5B H 0.968900 0.574452 0.602903 0.048 Uiso 1 1 calc R U . . .
H5C H 1.001973 0.569286 0.526930 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9336(2) 0.94358(14) 0.36001(13) 0.0303(5) Uani 1 1 d . . . . .
H10A H 1.022501 0.933593 0.379924 0.045 Uiso 1 1 calc R U . . .
H10B H 0.915409 1.000608 0.366246 0.045 Uiso 1 1 calc R U . . .
H10C H 0.911244 0.930205 0.308917 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4188(2) 0.40944(12) 0.36875(12) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.9332(2) 0.73598(15) 0.60799(12) 0.0281(4) Uani 1 1 d . . . . .
H6A H 0.963171 0.791821 0.611544 0.042 Uiso 1 1 calc R U . . .
H6B H 0.946297 0.712985 0.656094 0.042 Uiso 1 1 calc R U . . .
H6C H 0.844273 0.735025 0.584082 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8759(2) 0.58023(17) 0.26798(13) 0.0353(5) Uani 1 1 d . . . . .
H14A H 0.819706 0.550843 0.228889 0.053 Uiso 1 1 calc R U . . .
H14B H 0.935724 0.542484 0.297017 0.053 Uiso 1 1 calc R U . . .
H14C H 0.920603 0.621619 0.248044 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3409(2) 0.52225(13) 0.42468(12) 0.0251(4) Uani 1 1 d . . . . .
C29 C 0.3790(2) 0.44198(13) 0.42554(12) 0.0287(5) Uani 1 1 d . . . . .
H29 H 0.377700 0.409007 0.465625 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3856(2) 0.59084(13) 0.24397(12) 0.0274(4) Uani 1 1 d . . . . .
H32A H 0.305818 0.618778 0.227347 0.041 Uiso 1 1 calc R U . . .
H32B H 0.400635 0.557040 0.205308 0.041 Uiso 1 1 calc R U . . .
H32C H 0.452467 0.630672 0.258004 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4587(3) 0.32190(14) 0.37082(15) 0.0387(6) Uani 1 1 d . . . . .
H33A H 0.479185 0.302592 0.420391 0.058 Uiso 1 1 calc R U . . .
H33B H 0.531998 0.317112 0.351475 0.058 Uiso 1 1 calc R U . . .
H33C H 0.390817 0.289352 0.341920 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2965(3) 0.55651(16) 0.48632(14) 0.0363(5) Uani 1 1 d . . . . .
H31A H 0.205591 0.560676 0.472684 0.054 Uiso 1 1 calc R U . . .
H31B H 0.332615 0.610217 0.498376 0.054 Uiso 1 1 calc R U . . .
H31C H 0.322308 0.520913 0.527954 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0248(15) . ?
Ag1 C1 2.051(2) . ?
Si1 O4 1.6467(14) . ?
Si1 O3 1.6446(15) . ?
Si1 O1 1.5756(16) . ?
Si1 O2 1.6468(15) . ?
O4 C12 1.439(2) . ?
O3 C4 1.436(2) . ?
O2 C8 1.434(2) . ?
N2 C1 1.333(3) . ?
N2 C3 1.481(3) . ?
N2 C16 1.435(2) . ?
N1 C1 1.333(3) . ?
N1 C2 1.478(3) . ?
N1 C25 1.430(3) . ?
C8 C11 1.523(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.515(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C4 1.524(3) . ?
C4 C5 1.524(3) . ?
C4 C6 1.529(3) . ?
C21 C16 1.396(3) . ?
C21 C20 1.390(3) . ?
C21 C22 1.508(3) . ?
C12 C13 1.525(3) . ?
C12 C14 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C26 C25 1.398(3) . ?
C26 C27 1.395(3) . ?
C26 C32 1.505(3) . ?
C25 C30 1.391(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 C18 1.390(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.506(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C16 C17 1.397(3) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C17 1.503(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 C29 1.389(3) . ?
C28 C33 1.514(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C29 1.395(3) . ?
C30 C31 1.508(3) . ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O1 Ag1 C1 178.85(7) . . ?
O4 Si1 O2 102.55(7) . . ?
O3 Si1 O4 104.07(7) . . ?
O3 Si1 O2 104.22(7) . . ?
O1 Si1 O4 116.11(8) . . ?
O1 Si1 O3 112.80(8) . . ?
O1 Si1 O2 115.62(8) . . ?
C12 O4 Si1 127.99(12) . . ?
C4 O3 Si1 127.89(13) . . ?
Si1 O1 Ag1 144.51(10) . . ?
C8 O2 Si1 128.30(12) . . ?
C1 N2 C3 113.60(17) . . ?
C1 N2 C16 126.13(17) . . ?
C16 N2 C3 120.18(16) . . ?
C1 N1 C2 113.26(17) . . ?
C1 N1 C25 126.59(17) . . ?
C25 N1 C2 120.12(16) . . ?
N2 C1 Ag1 126.29(14) . . ?
N2 C1 N1 108.34(18) . . ?
N1 C1 Ag1 125.33(14) . . ?
O2 C8 C11 111.03(16) . . ?
O2 C8 C9 108.78(16) . . ?
O2 C8 C10 105.56(16) . . ?
C11 C8 C9 110.80(17) . . ?
C11 C8 C10 110.15(18) . . ?
C9 C8 C10 110.39(17) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.72(16) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
O3 C4 C7 106.00(16) . . ?
O3 C4 C5 110.26(16) . . ?
O3 C4 C6 109.38(16) . . ?
C7 C4 C6 109.78(17) . . ?
C5 C4 C7 110.57(17) . . ?
C5 C4 C6 110.74(18) . . ?
C16 C21 C22 121.37(19) . . ?
C20 C21 C16 118.20(19) . . ?
C20 C21 C22 120.43(19) . . ?
O4 C12 C15 108.81(17) . . ?
O4 C12 C13 111.23(17) . . ?
O4 C12 C14 106.19(16) . . ?
C15 C12 C13 111.52(18) . . ?
C15 C12 C14 109.58(19) . . ?
C13 C12 C14 109.36(19) . . ?
N2 C3 C2 102.04(16) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C25 C26 C32 121.17(18) . . ?
C27 C26 C25 117.74(19) . . ?
C27 C26 C32 121.09(19) . . ?
C26 C25 N1 118.92(19) . . ?
C30 C25 N1 119.17(18) . . ?
C30 C25 C26 121.80(19) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 C24 120.2(2) . . ?
C20 C19 C18 118.51(19) . . ?
C20 C19 C24 121.3(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 121.90(19) . . ?
C17 C18 H18 119.0 . . ?
C21 C16 N2 119.48(18) . . ?
C21 C16 C17 121.77(18) . . ?
C17 C16 N2 118.68(18) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.69(19) . . ?
C19 C20 H20 119.2 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.81(19) . . ?
C28 C27 H27 119.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C17 C16 117.90(19) . . ?
C18 C17 C23 121.14(19) . . ?
C16 C17 C23 120.96(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C27 C28 C29 118.94(19) . . ?
C27 C28 C33 121.1(2) . . ?
C29 C28 C33 120.0(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C30 C29 118.63(19) . . ?
C25 C30 C31 120.9(2) . . ?
C29 C30 C31 120.5(2) . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
Si1 O4 C12 C15 -82.4(2) . . . . ?
Si1 O4 C12 C13 40.8(2) . . . . ?
Si1 O4 C12 C14 159.68(16) . . . . ?
Si1 O3 C4 C7 170.58(13) . . . . ?
Si1 O3 C4 C5 50.9(2) . . . . ?
Si1 O3 C4 C6 -71.1(2) . . . . ?
Si1 O2 C8 C11 41.9(2) . . . . ?
Si1 O2 C8 C9 -80.3(2) . . . . ?
Si1 O2 C8 C10 161.23(14) . . . . ?
O4 Si1 O3 C4 -99.80(15) . . . . ?
O4 Si1 O1 Ag1 -58.49(16) . . . . ?
O4 Si1 O2 C8 167.94(15) . . . . ?
O3 Si1 O4 C12 166.54(15) . . . . ?
O3 Si1 O1 Ag1 -178.47(12) . . . . ?
O3 Si1 O2 C8 -83.80(17) . . . . ?
O1 Si1 O4 C12 41.95(18) . . . . ?
O1 Si1 O3 C4 26.89(17) . . . . ?
O1 Si1 O2 C8 40.59(19) . . . . ?
O2 Si1 O4 C12 -85.08(17) . . . . ?
O2 Si1 O3 C4 153.07(14) . . . . ?
O2 Si1 O1 Ag1 61.73(16) . . . . ?
N2 C16 C17 C18 -176.31(18) . . . . ?
N2 C16 C17 C23 4.7(3) . . . . ?
N1 C2 C3 N2 -1.4(2) . . . . ?
N1 C25 C30 C29 176.54(19) . . . . ?
N1 C25 C30 C31 -2.7(3) . . . . ?
C1 N2 C3 C2 1.7(3) . . . . ?
C1 N2 C16 C21 82.0(3) . . . . ?
C1 N2 C16 C17 -100.9(3) . . . . ?
C1 N1 C2 C3 0.8(3) . . . . ?
C1 N1 C25 C26 -89.3(3) . . . . ?
C1 N1 C25 C30 94.4(3) . . . . ?
C2 N1 C1 Ag1 -177.50(17) . . . . ?
C2 N1 C1 N2 0.2(3) . . . . ?
C2 N1 C25 C26 92.6(2) . . . . ?
C2 N1 C25 C30 -83.8(3) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
C21 C16 C17 C23 -178.32(19) . . . . ?
C3 N2 C1 Ag1 176.43(17) . . . . ?
C3 N2 C1 N1 -1.3(3) . . . . ?
C3 N2 C16 C21 -94.3(2) . . . . ?
C3 N2 C16 C17 82.8(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C26 C25 C30 C31 -178.9(2) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C26 C27 C28 C33 179.5(2) . . . . ?
C25 N1 C1 Ag1 4.3(3) . . . . ?
C25 N1 C1 N2 -178.0(2) . . . . ?
C25 N1 C2 C3 179.2(2) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C30 C29 C28 0.0(3) . . . . ?
C19 C18 C17 C16 0.8(3) . . . . ?
C19 C18 C17 C23 179.85(19) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C16 N2 C1 Ag1 -0.1(3) . . . . ?
C16 N2 C1 N1 -177.8(2) . . . . ?
C16 N2 C3 C2 178.5(2) . . . . ?
C16 C21 C20 C19 0.0(3) . . . . ?
C20 C21 C16 N2 175.86(18) . . . . ?
C20 C21 C16 C17 -1.1(3) . . . . ?
C20 C19 C18 C17 -1.9(3) . . . . ?
C27 C26 C25 N1 -176.54(17) . . . . ?
C27 C26 C25 C30 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C22 C21 C16 N2 -4.4(3) . . . . ?
C22 C21 C16 C17 178.61(19) . . . . ?
C22 C21 C20 C19 -179.70(19) . . . . ?
C24 C19 C18 C17 176.4(2) . . . . ?
C24 C19 C20 C21 -176.9(2) . . . . ?
C32 C26 C25 N1 4.3(3) . . . . ?
C32 C26 C25 C30 -179.40(19) . . . . ?
C32 C26 C27 C28 179.1(2) . . . . ?
C33 C28 C29 C30 -179.5(2) . . . . ?
C31 C30 C29 C28 179.3(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'XRD oil and Kapton'
_olex2_submission_original_sample_id CH122
_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 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ch_107_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2frzy4
_database_code_depnum_ccdc_archive 'CCDC 2257387'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT974_mo_ch_107_autored   
;
PROBLEM: Check Calcd Negative Resid. Density on       Ag1      -1.68 eA-3
RESPONSE: Disorder on Ag leading to Electron density gaps
;
# Added during the CSD deposition process: Wednesday 19 April 2023 08:58 AM
# end Validation Reply Form

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (IMes)AgTBOS
_chemical_name_systematic        (IMes)Ag(OSi(OtBu)3)
_chemical_formula_moiety         'C33 H51 Ag N2 O4 Si'
_chemical_formula_sum            'C33 H51 Ag N2 O4 Si'
_chemical_formula_weight         675.72
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1581(2)
_cell_length_b                   16.6129(2)
_cell_length_c                   19.1762(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                90
_cell_volume                     3434.31(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44533
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.8380
_cell_measurement_theta_min      2.2310
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       'Prepared from IMesAgCl and NaTBOS'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    5.00  18.74  -1.76 -59.25    --   450
  2  ω    -77.80  22.20   0.80   10.00    --  -42.55  84.14  86.32  125
  3  ω    -85.45  18.55   0.80    5.00    --   -1.76 -59.25-123.92  130
  4  ω    -85.45  18.55   0.80    5.00    --   -1.76 -59.25 -51.92  130
  5  ω    -85.45  18.55   0.80    5.00    --   -1.76 -59.25  20.08  130
  6  ω    -85.45  18.55   0.80    5.00    --   -1.76 -59.25 164.08  130
  7  ω    -85.45  18.55   0.80    5.00    --   -1.76 -59.25  92.08  130
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054690000
_diffrn_orient_matrix_UB_12      0.0291165000
_diffrn_orient_matrix_UB_13      -0.0277107000
_diffrn_orient_matrix_UB_21      -0.0084293000
_diffrn_orient_matrix_UB_22      -0.0311995000
_diffrn_orient_matrix_UB_23      -0.0260695000
_diffrn_orient_matrix_UB_31      -0.0650074000
_diffrn_orient_matrix_UB_32      0.0015952000
_diffrn_orient_matrix_UB_33      -0.0042891000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7836
_reflns_number_total             9629
_reflns_odcompleteness_completeness 69.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     47.62
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.190
_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)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00U(H00), C00X(H2), C010(H010), C012(H012)
2.b Idealised Me refined as rotating group:
 C00G(H00B,H00C,H00D), C00H(H00E,H00F,H00G), C00I(H00H,H00I,H00J), C00J(H00K,
 H00L,H00M), C00O(H00N,H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,H00U,H00V),
 C00R(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00W(H1,HB,HC), C00Y(H3,HD,HE), C00Z(H4,
 HF,HG), C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43756(2) 0.72057(2) 0.58314(2) 0.01560(5) Uani 1 1 d . . . . .
Si00 Si 0.12449(4) 0.72660(3) 0.57281(3) 0.01434(10) Uani 1 1 d . . . . .
O003 O 0.25060(11) 0.72315(8) 0.55036(7) 0.0207(3) Uani 1 1 d . . . . .
O004 O 0.10240(10) 0.65475(8) 0.62744(6) 0.0181(3) Uani 1 1 d . . . . .
O005 O 0.10233(11) 0.80932(8) 0.61574(6) 0.0175(2) Uani 1 1 d . . . . .
O006 O 0.00260(11) 0.72166(7) 0.50322(6) 0.0156(2) Uani 1 1 d . . . . .
N007 N 0.70942(13) 0.77727(9) 0.61945(9) 0.0184(3) Uani 1 1 d . . . . .
N008 N 0.69890(12) 0.64918(9) 0.62843(8) 0.0188(3) Uani 1 1 d . . . . .
C009 C 0.83068(16) 0.74903(13) 0.63685(11) 0.0242(4) Uani 1 1 d . . . . .
H009 H 0.903963 0.780417 0.643624 0.029 Uiso 1 1 calc R U . . .
C00A C 0.82399(15) 0.66870(12) 0.64220(11) 0.0247(4) Uani 1 1 d . . . . .
H00A H 0.891755 0.632159 0.653285 0.030 Uiso 1 1 calc R U . . .
C00B C 0.62644(16) 0.71608(10) 0.61324(10) 0.0170(4) Uani 1 1 d . . . . .
C00C C 0.19050(15) 0.62179(11) 0.68924(9) 0.0201(4) Uani 1 1 d . . . . .
C00D C 0.67765(15) 0.86120(11) 0.60837(10) 0.0179(3) Uani 1 1 d . . . . .
C00E C -0.00658(15) 0.68424(11) 0.43433(9) 0.0186(4) Uani 1 1 d . . . . .
C00F C 0.13429(15) 0.89043(11) 0.60158(10) 0.0194(4) Uani 1 1 d . . . . .
C00G C 0.26840(17) 0.55867(12) 0.66372(11) 0.0268(4) Uani 1 1 d . . . . .
H00B H 0.213962 0.516969 0.636302 0.040 Uiso 1 1 calc R U . . .
H00C H 0.326385 0.534212 0.705592 0.040 Uiso 1 1 calc R U . . .
H00D H 0.315037 0.584152 0.632810 0.040 Uiso 1 1 calc R U . . .
C00H C 0.27341(16) 0.90295(12) 0.63462(11) 0.0254(4) Uani 1 1 d . . . . .
H00E H 0.293330 0.891367 0.686457 0.038 Uiso 1 1 calc R U . . .
H00F H 0.295377 0.958837 0.627210 0.038 Uiso 1 1 calc R U . . .
H00G H 0.320513 0.866645 0.611339 0.038 Uiso 1 1 calc R U . . .
C00I C 0.62373(18) 0.86383(13) 0.72924(10) 0.0259(4) Uani 1 1 d . . . . .
H00H H 0.626694 0.904632 0.766560 0.039 Uiso 1 1 calc R U . . .
H00I H 0.690685 0.824782 0.746416 0.039 Uiso 1 1 calc R U . . .
H00J H 0.543591 0.836039 0.718716 0.039 Uiso 1 1 calc R U . . .
C00J C 0.10086(16) 0.90777(11) 0.52072(10) 0.0227(4) Uani 1 1 d . . . . .
H00K H 0.153277 0.875193 0.497825 0.034 Uiso 1 1 calc R U . . .
H00L H 0.114296 0.964976 0.512816 0.034 Uiso 1 1 calc R U . . .
H00M H 0.013513 0.894281 0.499595 0.034 Uiso 1 1 calc R U . . .
C00K C 0.68938(15) 0.89742(12) 0.54457(10) 0.0199(4) Uani 1 1 d . . . . .
C00L C 0.63952(15) 0.90400(11) 0.66142(10) 0.0192(4) Uani 1 1 d . . . . .
C00M C 0.65545(15) 0.56815(11) 0.63037(10) 0.0181(3) Uani 1 1 d . . . . .
C00N C 0.61924(15) 0.54213(11) 0.69121(10) 0.0199(4) Uani 1 1 d . . . . .
C00O C -0.14468(16) 0.68211(13) 0.39642(10) 0.0242(4) Uani 1 1 d . . . . .
H00N H -0.188661 0.651098 0.425568 0.036 Uiso 1 1 calc R U . . .
H00O H -0.156839 0.656705 0.348976 0.036 Uiso 1 1 calc R U . . .
H00P H -0.177269 0.737162 0.390342 0.036 Uiso 1 1 calc R U . . .
C00P C 0.72722(18) 0.84949(13) 0.48704(11) 0.0274(4) Uani 1 1 d . . . . .
H00Q H 0.724896 0.884142 0.445352 0.041 Uiso 1 1 calc R U . . .
H00R H 0.669815 0.804331 0.472084 0.041 Uiso 1 1 calc R U . . .
H00S H 0.811553 0.828804 0.506247 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.27253(17) 0.68763(13) 0.73285(10) 0.0269(4) Uani 1 1 d . . . . .
H00T H 0.323456 0.711729 0.703674 0.040 Uiso 1 1 calc R U . . .
H00U H 0.326545 0.664155 0.776684 0.040 Uiso 1 1 calc R U . . .
H00V H 0.220148 0.729197 0.746153 0.040 Uiso 1 1 calc R U . . .
C00R C 0.05974(18) 0.94439(12) 0.63918(11) 0.0280(4) Uani 1 1 d . . . . .
H00W H -0.029066 0.935317 0.618259 0.042 Uiso 1 1 calc R U . . .
H00X H 0.079621 1.000894 0.632626 0.042 Uiso 1 1 calc R U . . .
H00Y H 0.080743 0.931656 0.690814 0.042 Uiso 1 1 calc R U . . .
C00S C 0.65642(16) 0.51680(12) 0.57286(10) 0.0215(4) Uani 1 1 d . . . . .
C00T C 0.06242(19) 0.73466(13) 0.39105(11) 0.0271(4) Uani 1 1 d . . . . .
H00Z H 0.029889 0.789745 0.386621 0.041 Uiso 1 1 calc R U . . .
H H 0.050815 0.711229 0.342865 0.041 Uiso 1 1 calc R U . . .
HA H 0.151014 0.735512 0.415779 0.041 Uiso 1 1 calc R U . . .
C00U C 0.58332(16) 0.46183(12) 0.69291(10) 0.0236(4) Uani 1 1 d . . . . .
H00 H 0.558636 0.442720 0.733780 0.028 Uiso 1 1 calc R U . . .
C00V C 0.62825(16) 1.02492(11) 0.58812(11) 0.0227(4) Uani 1 1 d . . . . .
C00W C 0.11473(18) 0.58274(14) 0.73579(11) 0.0317(5) Uani 1 1 d . . . . .
H1 H 0.065039 0.623906 0.751982 0.048 Uiso 1 1 calc R U . . .
HB H 0.170772 0.557281 0.777855 0.048 Uiso 1 1 calc R U . . .
HC H 0.059650 0.541922 0.707459 0.048 Uiso 1 1 calc R U . . .
C00X C 0.61547(16) 0.98578(12) 0.65023(10) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.589607 1.015879 0.685880 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.04510(18) 0.59873(12) 0.44515(11) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.133352 0.600630 0.470542 0.044 Uiso 1 1 calc R U . . .
HD H 0.035054 0.572859 0.398061 0.044 Uiso 1 1 calc R U . . .
HE H 0.000053 0.567819 0.473789 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.61982(18) 0.59824(13) 0.75303(10) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.697953 0.628374 0.765650 0.039 Uiso 1 1 calc R U . . .
HF H 0.611693 0.566923 0.794876 0.039 Uiso 1 1 calc R U . . .
HG H 0.550195 0.635911 0.738768 0.039 Uiso 1 1 calc R U . . .
C010 C 0.66350(16) 0.97925(12) 0.53582(10) 0.0220(4) Uani 1 1 d . . . . .
H010 H 0.670093 1.004880 0.492682 0.026 Uiso 1 1 calc R U . . .
C011 C 0.60779(18) 1.11422(12) 0.57861(12) 0.0300(4) Uani 1 1 d . . . . .
H01A H 0.558367 1.133205 0.610803 0.045 Uiso 1 1 calc R U . . .
H01B H 0.563598 1.125721 0.528438 0.045 Uiso 1 1 calc R U . . .
H01C H 0.688074 1.141888 0.590388 0.045 Uiso 1 1 calc R U . . .
C012 C 0.61969(17) 0.43721(12) 0.57710(11) 0.0261(4) Uani 1 1 d . . . . .
H012 H 0.619939 0.401379 0.538529 0.031 Uiso 1 1 calc R U . . .
C013 C 0.58259(17) 0.40905(12) 0.63669(11) 0.0258(4) Uani 1 1 d . . . . .
C014 C 0.69678(19) 0.54689(13) 0.50817(11) 0.0304(5) Uani 1 1 d . . . . .
H01D H 0.654734 0.597833 0.491577 0.046 Uiso 1 1 calc R U . . .
H01E H 0.675047 0.506998 0.469296 0.046 Uiso 1 1 calc R U . . .
H01F H 0.786737 0.555378 0.521638 0.046 Uiso 1 1 calc R U . . .
C015 C 0.5426(2) 0.32262(13) 0.63991(14) 0.0397(5) Uani 1 1 d . . . . .
H01G H 0.453735 0.320771 0.637191 0.059 Uiso 1 1 calc R U . . .
H01H H 0.589350 0.298311 0.685364 0.059 Uiso 1 1 calc R U . . .
H01I H 0.558786 0.292675 0.599255 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O003 2.0180(13) . ?
Ag1 C00B 2.0378(17) . ?
Si00 O003 1.5751(13) . ?
Si00 O004 1.6481(13) . ?
Si00 O005 1.6531(13) . ?
Si00 O006 1.6434(12) . ?
O004 C00C 1.439(2) . ?
O005 C00F 1.437(2) . ?
O006 C00E 1.440(2) . ?
N007 C009 1.389(2) . ?
N007 C00B 1.359(2) . ?
N007 C00D 1.441(2) . ?
N008 C00A 1.390(2) . ?
N008 C00B 1.361(2) . ?
N008 C00M 1.435(2) . ?
C009 H009 0.9500 . ?
C009 C00A 1.342(3) . ?
C00A H00A 0.9500 . ?
C00C C00G 1.521(3) . ?
C00C C00Q 1.529(3) . ?
C00C C00W 1.524(3) . ?
C00D C00K 1.399(3) . ?
C00D C00L 1.395(3) . ?
C00E C00O 1.525(2) . ?
C00E C00T 1.521(3) . ?
C00E C00Y 1.527(3) . ?
C00F C00H 1.532(2) . ?
C00F C00J 1.526(2) . ?
C00F C00R 1.525(2) . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00G H00D 0.9800 . ?
C00H H00E 0.9800 . ?
C00H H00F 0.9800 . ?
C00H H00G 0.9800 . ?
C00I H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I C00L 1.512(3) . ?
C00J H00K 0.9800 . ?
C00J H00L 0.9800 . ?
C00J H00M 0.9800 . ?
C00K C00P 1.507(3) . ?
C00K C010 1.391(3) . ?
C00L C00X 1.391(3) . ?
C00M C00N 1.398(2) . ?
C00M C00S 1.396(3) . ?
C00N C00U 1.396(3) . ?
C00N C00Z 1.507(3) . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00S C012 1.393(3) . ?
C00S C014 1.510(3) . ?
C00T H00Z 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?
C00U H00 0.9500 . ?
C00U C013 1.388(3) . ?
C00V C00X 1.396(3) . ?
C00V C010 1.393(3) . ?
C00V C011 1.505(3) . ?
C00W H1 0.9800 . ?
C00W HB 0.9800 . ?
C00W HC 0.9800 . ?
C00X H2 0.9500 . ?
C00Y H3 0.9800 . ?
C00Y HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Z H4 0.9800 . ?
C00Z HF 0.9800 . ?
C00Z HG 0.9800 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C012 C013 1.393(3) . ?
C013 C015 1.509(3) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?

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
O003 Ag1 C00B 178.16(6) . . ?
O003 Si00 O004 115.98(7) . . ?
O003 Si00 O005 115.17(7) . . ?
O003 Si00 O006 112.75(7) . . ?
O004 Si00 O005 102.67(7) . . ?
O006 Si00 O004 104.59(6) . . ?
O006 Si00 O005 104.30(6) . . ?
Si00 O003 Ag1 147.17(9) . . ?
C00C O004 Si00 128.09(11) . . ?
C00F O005 Si00 127.51(11) . . ?
C00E O006 Si00 127.93(10) . . ?
C009 N007 C00D 123.34(15) . . ?
C00B N007 C009 111.58(15) . . ?
C00B N007 C00D 125.07(14) . . ?
C00A N008 C00M 122.91(15) . . ?
C00B N008 C00A 111.23(15) . . ?
C00B N008 C00M 125.86(14) . . ?
N007 C009 H009 126.7 . . ?
C00A C009 N007 106.51(15) . . ?
C00A C009 H009 126.7 . . ?
N008 C00A H00A 126.6 . . ?
C009 C00A N008 106.88(15) . . ?
C009 C00A H00A 126.6 . . ?
N007 C00B Ag1 128.96(12) . . ?
N007 C00B N008 103.79(14) . . ?
N008 C00B Ag1 127.18(12) . . ?
O004 C00C C00G 108.85(14) . . ?
O004 C00C C00Q 111.32(15) . . ?
O004 C00C C00W 106.27(13) . . ?
C00G C00C C00Q 110.98(15) . . ?
C00G C00C C00W 110.14(16) . . ?
C00W C00C C00Q 109.17(16) . . ?
C00K C00D N007 118.04(16) . . ?
C00L C00D N007 119.70(16) . . ?
C00L C00D C00K 122.24(17) . . ?
O006 C00E C00O 105.74(14) . . ?
O006 C00E C00T 109.67(15) . . ?
O006 C00E C00Y 110.01(15) . . ?
C00O C00E C00Y 110.05(15) . . ?
C00T C00E C00O 110.13(15) . . ?
C00T C00E C00Y 111.10(16) . . ?
O005 C00F C00H 108.87(14) . . ?
O005 C00F C00J 111.19(14) . . ?
O005 C00F C00R 105.64(14) . . ?
C00J C00F C00H 110.53(15) . . ?
C00R C00F C00H 110.05(15) . . ?
C00R C00F C00J 110.44(15) . . ?
C00C C00G H00B 109.5 . . ?
C00C C00G H00C 109.5 . . ?
C00C C00G H00D 109.5 . . ?
H00B C00G H00C 109.5 . . ?
H00B C00G H00D 109.5 . . ?
H00C C00G H00D 109.5 . . ?
C00F C00H H00E 109.5 . . ?
C00F C00H H00F 109.5 . . ?
C00F C00H H00G 109.5 . . ?
H00E C00H H00F 109.5 . . ?
H00E C00H H00G 109.5 . . ?
H00F C00H H00G 109.5 . . ?
H00H C00I H00I 109.5 . . ?
H00H C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00L C00I H00H 109.5 . . ?
C00L C00I H00I 109.5 . . ?
C00L C00I H00J 109.5 . . ?
C00F C00J H00K 109.5 . . ?
C00F C00J H00L 109.5 . . ?
C00F C00J H00M 109.5 . . ?
H00K C00J H00L 109.5 . . ?
H00K C00J H00M 109.5 . . ?
H00L C00J H00M 109.5 . . ?
C00D C00K C00P 121.34(17) . . ?
C010 C00K C00D 117.53(17) . . ?
C010 C00K C00P 121.13(17) . . ?
C00D C00L C00I 121.84(17) . . ?
C00X C00L C00D 117.94(17) . . ?
C00X C00L C00I 120.22(17) . . ?
C00N C00M N008 118.95(16) . . ?
C00S C00M N008 118.77(16) . . ?
C00S C00M C00N 122.20(17) . . ?
C00M C00N C00Z 121.45(17) . . ?
C00U C00N C00M 117.48(17) . . ?
C00U C00N C00Z 121.06(17) . . ?
C00E C00O H00N 109.5 . . ?
C00E C00O H00O 109.5 . . ?
C00E C00O H00P 109.5 . . ?
H00N C00O H00O 109.5 . . ?
H00N C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00K C00P H00Q 109.5 . . ?
C00K C00P H00R 109.5 . . ?
C00K C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00C C00Q H00T 109.5 . . ?
C00C C00Q H00U 109.5 . . ?
C00C C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00F C00R H00W 109.5 . . ?
C00F C00R H00X 109.5 . . ?
C00F C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00M C00S C014 120.75(18) . . ?
C012 C00S C00M 118.13(17) . . ?
C012 C00S C014 121.12(18) . . ?
C00E C00T H00Z 109.5 . . ?
C00E C00T H 109.5 . . ?
C00E C00T HA 109.5 . . ?
H00Z C00T H 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00N C00U H00 119.0 . . ?
C013 C00U C00N 122.00(18) . . ?
C013 C00U H00 119.0 . . ?
C00X C00V C011 121.12(18) . . ?
C010 C00V C00X 118.07(17) . . ?
C010 C00V C011 120.80(18) . . ?
C00C C00W H1 109.5 . . ?
C00C C00W HB 109.5 . . ?
C00C C00W HC 109.5 . . ?
H1 C00W HB 109.5 . . ?
H1 C00W HC 109.5 . . ?
HB C00W HC 109.5 . . ?
C00L C00X C00V 121.91(18) . . ?
C00L C00X H2 119.0 . . ?
C00V C00X H2 119.0 . . ?
C00E C00Y H3 109.5 . . ?
C00E C00Y HD 109.5 . . ?
C00E C00Y HE 109.5 . . ?
H3 C00Y HD 109.5 . . ?
H3 C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
C00N C00Z H4 109.5 . . ?
C00N C00Z HF 109.5 . . ?
C00N C00Z HG 109.5 . . ?
H4 C00Z HF 109.5 . . ?
H4 C00Z HG 109.5 . . ?
HF C00Z HG 109.5 . . ?
C00K C010 C00V 122.28(17) . . ?
C00K C010 H010 118.9 . . ?
C00V C010 H010 118.9 . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01B 109.5 . . ?
C00V C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00S C012 H012 119.3 . . ?
C00S C012 C013 121.40(18) . . ?
C013 C012 H012 119.3 . . ?
C00U C013 C012 118.78(18) . . ?
C00U C013 C015 120.78(19) . . ?
C012 C013 C015 120.4(2) . . ?
C00S C014 H01D 109.5 . . ?
C00S C014 H01E 109.5 . . ?
C00S C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C013 C015 H01G 109.5 . . ?
C013 C015 H01H 109.5 . . ?
C013 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?

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
Si00 O004 C00C C00G -82.58(18) . . . . ?
Si00 O004 C00C C00Q 40.1(2) . . . . ?
Si00 O004 C00C C00W 158.82(13) . . . . ?
Si00 O005 C00F C00H -78.95(17) . . . . ?
Si00 O005 C00F C00J 43.06(19) . . . . ?
Si00 O005 C00F C00R 162.90(12) . . . . ?
Si00 O006 C00E C00O 168.57(12) . . . . ?
Si00 O006 C00E C00T -72.71(18) . . . . ?
Si00 O006 C00E C00Y 49.77(19) . . . . ?
O003 Si00 O004 C00C 41.78(16) . . . . ?
O003 Si00 O005 C00F 38.84(15) . . . . ?
O003 Si00 O006 C00E 27.15(16) . . . . ?
O004 Si00 O003 Ag1 -56.47(16) . . . . ?
O004 Si00 O005 C00F 165.84(13) . . . . ?
O004 Si00 O006 C00E -99.71(14) . . . . ?
O005 Si00 O003 Ag1 63.44(16) . . . . ?
O005 Si00 O004 C00C -84.70(15) . . . . ?
O005 Si00 O006 C00E 152.81(13) . . . . ?
O006 Si00 O003 Ag1 -177.02(12) . . . . ?
O006 Si00 O004 C00C 166.62(14) . . . . ?
O006 Si00 O005 C00F -85.27(14) . . . . ?
N007 C009 C00A N008 -0.3(2) . . . . ?
N007 C00D C00K C00P 3.3(2) . . . . ?
N007 C00D C00K C010 -177.34(15) . . . . ?
N007 C00D C00L C00I -3.3(2) . . . . ?
N007 C00D C00L C00X 176.94(15) . . . . ?
N008 C00M C00N C00U -176.88(15) . . . . ?
N008 C00M C00N C00Z 2.6(2) . . . . ?
N008 C00M C00S C012 176.93(15) . . . . ?
N008 C00M C00S C014 -2.8(2) . . . . ?
C009 N007 C00B Ag1 -175.99(14) . . . . ?
C009 N007 C00B N008 1.0(2) . . . . ?
C009 N007 C00D C00K 73.6(2) . . . . ?
C009 N007 C00D C00L -104.9(2) . . . . ?
C00A N008 C00B Ag1 175.84(14) . . . . ?
C00A N008 C00B N007 -1.3(2) . . . . ?
C00A N008 C00M C00N 101.2(2) . . . . ?
C00A N008 C00M C00S -75.8(2) . . . . ?
C00B N007 C009 C00A -0.4(2) . . . . ?
C00B N007 C00D C00K -105.3(2) . . . . ?
C00B N007 C00D C00L 76.3(2) . . . . ?
C00B N008 C00A C009 1.0(2) . . . . ?
C00B N008 C00M C00N -78.9(2) . . . . ?
C00B N008 C00M C00S 104.1(2) . . . . ?
C00D N007 C009 C00A -179.43(17) . . . . ?
C00D N007 C00B Ag1 3.0(3) . . . . ?
C00D N007 C00B N008 -179.99(16) . . . . ?
C00D C00K C010 C00V 0.6(3) . . . . ?
C00D C00L C00X C00V 0.2(3) . . . . ?
C00I C00L C00X C00V -179.61(16) . . . . ?
C00K C00D C00L C00I 178.29(16) . . . . ?
C00K C00D C00L C00X -1.5(3) . . . . ?
C00L C00D C00K C00P -178.23(16) . . . . ?
C00L C00D C00K C010 1.1(3) . . . . ?
C00M N008 C00A C009 -179.08(17) . . . . ?
C00M N008 C00B Ag1 -4.0(3) . . . . ?
C00M N008 C00B N007 178.87(16) . . . . ?
C00M C00N C00U C013 -0.2(3) . . . . ?
C00M C00S C012 C013 0.1(3) . . . . ?
C00N C00M C00S C012 0.1(3) . . . . ?
C00N C00M C00S C014 -179.67(16) . . . . ?
C00N C00U C013 C012 0.4(3) . . . . ?
C00N C00U C013 C015 -179.67(18) . . . . ?
C00P C00K C010 C00V 179.95(16) . . . . ?
C00S C00M C00N C00U 0.0(2) . . . . ?
C00S C00M C00N C00Z 179.47(16) . . . . ?
C00S C012 C013 C00U -0.4(3) . . . . ?
C00S C012 C013 C015 179.72(18) . . . . ?
C00X C00V C010 C00K -1.9(3) . . . . ?
C00Z C00N C00U C013 -179.73(17) . . . . ?
C010 C00V C00X C00L 1.5(3) . . . . ?
C011 C00V C00X C00L -177.01(16) . . . . ?
C011 C00V C010 C00K 176.61(17) . . . . ?
C014 C00S C012 C013 179.88(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'XRD Oil and Kapton'
_olex2_submission_original_sample_id CH107
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.916
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch-123-simesghmds
_audit_block_doi                 10.5517/ccdc.csd.cc2fs008
_database_code_depnum_ccdc_archive 'CCDC 2257389'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cxlm1-v2 2023
loop_
_audit_author_name
_audit_author_address
'Colin Hansen'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (SIMes)AgHMDS
_chemical_name_systematic        (SIMes)Ag(N(SiMe3)2)
_chemical_formula_moiety         'C27 H44 Ag N3 Si2'
_chemical_formula_sum            'C27 H44 Ag N3 Si2'
_chemical_formula_weight         574.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.852(4)
_cell_length_b                   44.031(12)
_cell_length_c                   13.785(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12656(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      35.36
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1686 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4832
_exptl_crystal_preparation       'Prepared from SIMesAgCl and LiHMDS'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: HMDSO'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            100378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5148
_reflns_number_total             5586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.096
_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)+(0.0186P)²+27.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_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:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C14(H14), C12(H12)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C26(H26A,
 H26B,H26C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49436(2) 0.72833(2) 0.47469(4) 0.04925(11) Uani 1 1 d . . . . .
Si2 Si 0.44883(9) 0.66101(4) 0.48797(14) 0.0684(5) Uani 1 1 d . . . . .
Si1 Si 0.35063(8) 0.71005(5) 0.43775(14) 0.0677(5) Uani 1 1 d . . . . .
N3 N 0.4240(2) 0.69613(10) 0.4543(3) 0.0559(12) Uani 1 1 d . . . . .
N2 N 0.6277(2) 0.75397(10) 0.4894(4) 0.0650(14) Uani 1 1 d . . . . .
N1 N 0.5584(2) 0.78846(10) 0.5224(3) 0.0585(12) Uani 1 1 d . . . . .
C3 C 0.6677(3) 0.77972(14) 0.5167(6) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.698601 0.784848 0.464699 0.100 Uiso 1 1 calc R U . . .
H3B H 0.691498 0.775604 0.577468 0.100 Uiso 1 1 calc R U . . .
C1 C 0.5658(2) 0.75954(11) 0.4964(4) 0.0503(13) Uani 1 1 d . . . . .
C24 C 0.4751(3) 0.80495(13) 0.6305(4) 0.0546(14) Uani 1 1 d . . . . .
C10 C 0.6552(2) 0.72539(12) 0.4626(6) 0.0585(15) Uani 1 1 d . . . . .
C15 C 0.6717(3) 0.72090(14) 0.3679(5) 0.0629(15) Uani 1 1 d . . . . .
C23 C 0.4203(3) 0.82131(13) 0.6455(5) 0.0639(15) Uani 1 1 d . . . . .
H23 H 0.403475 0.822516 0.709439 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4126(3) 0.83348(12) 0.4821(6) 0.0746(17) Uani 1 1 d . . . . .
H21 H 0.390038 0.843116 0.430655 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3889(3) 0.83591(13) 0.5730(5) 0.0689(17) Uani 1 1 d . . . . .
C16 C 0.6592(4) 0.74448(17) 0.2908(5) 0.091(2) Uani 1 1 d . . . . .
H16A H 0.613635 0.749925 0.291031 0.136 Uiso 1 1 calc R U . . .
H16B H 0.670833 0.736241 0.227143 0.136 Uiso 1 1 calc R U . . .
H16C H 0.685045 0.762593 0.304154 0.136 Uiso 1 1 calc R U . . .
C14 C 0.7000(3) 0.69331(15) 0.3437(6) 0.0777(19) Uani 1 1 d . . . . .
H14 H 0.712780 0.689750 0.278592 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6656(3) 0.70337(15) 0.5342(5) 0.0657(17) Uani 1 1 d . . . . .
C6 C 0.3874(4) 0.63098(15) 0.4711(8) 0.110(3) Uani 1 1 d . . . . .
H6A H 0.349199 0.636006 0.509195 0.164 Uiso 1 1 calc R U . . .
H6B H 0.404732 0.611442 0.492920 0.164 Uiso 1 1 calc R U . . .
H6C H 0.375953 0.629623 0.402309 0.164 Uiso 1 1 calc R U . . .
C13 C 0.7098(3) 0.67107(16) 0.4122(6) 0.079(2) Uani 1 1 d . . . . .
C12 C 0.6932(3) 0.67654(14) 0.5038(6) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.700687 0.661140 0.550663 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4997(3) 0.80356(12) 0.5377(4) 0.0503(13) Uani 1 1 d . . . . .
C25 C 0.5069(3) 0.78917(17) 0.7140(5) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.550297 0.797249 0.722704 0.134 Uiso 1 1 calc R U . . .
H25B H 0.509204 0.767329 0.700779 0.134 Uiso 1 1 calc R U . . .
H25C H 0.481900 0.792611 0.773241 0.134 Uiso 1 1 calc R U . . .
C2 C 0.6192(3) 0.80466(15) 0.5306(6) 0.084(2) Uani 1 1 d . . . . .
H2A H 0.623748 0.814300 0.595092 0.100 Uiso 1 1 calc R U . . .
H2B H 0.623298 0.820393 0.479666 0.100 Uiso 1 1 calc R U . . .
C27 C 0.3305(3) 0.85512(17) 0.5930(7) 0.108(3) Uani 1 1 d . . . . .
H27A H 0.297980 0.842813 0.626011 0.162 Uiso 1 1 calc R U . . .
H27B H 0.313043 0.862708 0.531563 0.162 Uiso 1 1 calc R U . . .
H27C H 0.342464 0.872316 0.634304 0.162 Uiso 1 1 calc R U . . .
C20 C 0.4678(3) 0.81767(13) 0.4603(5) 0.0636(16) Uani 1 1 d . . . . .
C5 C 0.5207(4) 0.64890(18) 0.4199(7) 0.108(3) Uani 1 1 d . . . . .
H5A H 0.511441 0.649171 0.350264 0.162 Uiso 1 1 calc R U . . .
H5B H 0.532717 0.628283 0.439655 0.162 Uiso 1 1 calc R U . . .
H5C H 0.556236 0.662832 0.433826 0.162 Uiso 1 1 calc R U . . .
C18 C 0.7402(5) 0.64089(19) 0.3830(8) 0.133(4) Uani 1 1 d . . . . .
H18A H 0.706847 0.625320 0.377623 0.199 Uiso 1 1 calc R U . . .
H18B H 0.771521 0.634768 0.432365 0.199 Uiso 1 1 calc R U . . .
H18C H 0.761916 0.643200 0.320375 0.199 Uiso 1 1 calc R U . . .
C17 C 0.6484(4) 0.70909(19) 0.6376(5) 0.099(2) Uani 1 1 d . . . . .
H17A H 0.663552 0.729304 0.656711 0.149 Uiso 1 1 calc R U . . .
H17B H 0.668762 0.693707 0.678798 0.149 Uiso 1 1 calc R U . . .
H17C H 0.601782 0.708028 0.645332 0.149 Uiso 1 1 calc R U . . .
C26 C 0.4929(4) 0.8143(2) 0.3593(5) 0.095(3) Uani 1 1 d . . . . .
H26A H 0.487459 0.793270 0.337881 0.142 Uiso 1 1 calc R U . . .
H26B H 0.538480 0.819682 0.357977 0.142 Uiso 1 1 calc R U . . .
H26C H 0.469103 0.827876 0.315793 0.142 Uiso 1 1 calc R U . . .
C4 C 0.4704(6) 0.6602(2) 0.6187(7) 0.148(4) Uani 1 1 d . . . . .
H4A H 0.499445 0.677090 0.633193 0.222 Uiso 1 1 calc R U . . .
H4B H 0.491733 0.640929 0.633799 0.222 Uiso 1 1 calc R U . . .
H4C H 0.431452 0.662117 0.657937 0.222 Uiso 1 1 calc R U . . .
C7 C 0.3058(4) 0.6902(2) 0.3410(8) 0.144(4) Uani 1 1 d . . . . .
H7A H 0.328967 0.692080 0.279445 0.215 Uiso 1 1 calc R U . . .
H7B H 0.263060 0.699229 0.334377 0.215 Uiso 1 1 calc R U . . .
H7C H 0.301472 0.668628 0.357784 0.215 Uiso 1 1 calc R U . . .
C9 C 0.3544(4) 0.75055(18) 0.4019(9) 0.129(4) Uani 1 1 d . . . . .
H9A H 0.371041 0.762602 0.456136 0.193 Uiso 1 1 calc R U . . .
H9B H 0.311319 0.757676 0.384937 0.193 Uiso 1 1 calc R U . . .
H9C H 0.382831 0.752791 0.345781 0.193 Uiso 1 1 calc R U . . .
C8 C 0.3010(4) 0.7077(2) 0.5485(7) 0.139(4) Uani 1 1 d . . . . .
H8A H 0.300484 0.686654 0.571980 0.208 Uiso 1 1 calc R U . . .
H8B H 0.257132 0.714130 0.533568 0.208 Uiso 1 1 calc R U . . .
H8C H 0.319073 0.720919 0.598596 0.208 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 2.060(4) . ?
Ag1 C1 2.048(5) . ?
Si2 N3 1.696(5) . ?
Si2 C6 1.855(6) . ?
Si2 C5 1.847(8) . ?
Si2 C4 1.857(9) . ?
Si1 N3 1.663(5) . ?
Si1 C7 1.850(8) . ?
Si1 C9 1.852(8) . ?
Si1 C8 1.847(8) . ?
N2 C3 1.457(7) . ?
N2 C1 1.319(6) . ?
N2 C10 1.431(7) . ?
N1 C1 1.332(6) . ?
N1 C19 1.409(7) . ?
N1 C2 1.458(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.505(8) . ?
C24 C23 1.367(8) . ?
C24 C19 1.380(8) . ?
C24 C25 1.500(8) . ?
C10 C15 1.365(10) . ?
C10 C11 1.401(9) . ?
C15 C16 1.508(9) . ?
C15 C14 1.391(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.356(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.351(10) . ?
C21 C20 1.378(8) . ?
C22 C27 1.509(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.375(10) . ?
C11 C12 1.379(9) . ?
C11 C17 1.491(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 C12 1.331(10) . ?
C13 C18 1.527(9) . ?
C12 H12 0.9500 . ?
C19 C20 1.402(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 C26 1.495(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 N3 178.59(19) . . ?
N3 Si2 C6 113.9(3) . . ?
N3 Si2 C5 111.8(3) . . ?
N3 Si2 C4 111.0(4) . . ?
C6 Si2 C4 106.0(5) . . ?
C5 Si2 C6 106.9(4) . . ?
C5 Si2 C4 106.9(5) . . ?
N3 Si1 C7 112.9(4) . . ?
N3 Si1 C9 110.6(3) . . ?
N3 Si1 C8 112.4(4) . . ?
C7 Si1 C9 106.6(5) . . ?
C8 Si1 C7 106.6(5) . . ?
C8 Si1 C9 107.4(5) . . ?
Si2 N3 Ag1 111.9(2) . . ?
Si1 N3 Ag1 114.8(2) . . ?
Si1 N3 Si2 130.9(3) . . ?
C1 N2 C3 113.4(5) . . ?
C1 N2 C10 125.0(4) . . ?
C10 N2 C3 121.5(5) . . ?
C1 N1 C19 126.2(4) . . ?
C1 N1 C2 112.9(5) . . ?
C19 N1 C2 120.8(5) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C2 102.5(5) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
N2 C1 Ag1 125.2(4) . . ?
N2 C1 N1 108.1(4) . . ?
N1 C1 Ag1 126.7(4) . . ?
C23 C24 C19 118.3(5) . . ?
C23 C24 C25 119.8(6) . . ?
C19 C24 C25 121.9(5) . . ?
C15 C10 N2 118.4(6) . . ?
C15 C10 C11 122.3(6) . . ?
C11 C10 N2 119.3(6) . . ?
C10 C15 C16 122.1(6) . . ?
C10 C15 C14 117.5(6) . . ?
C14 C15 C16 120.4(6) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 C24 122.8(6) . . ?
C22 C23 H23 118.6 . . ?
C22 C21 H21 118.5 . . ?
C22 C21 C20 123.1(7) . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C27 121.4(7) . . ?
C21 C22 C23 118.1(6) . . ?
C21 C22 C27 120.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C10 C11 C17 121.3(6) . . ?
C12 C11 C10 116.3(7) . . ?
C12 C11 C17 122.4(7) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C18 120.1(8) . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 C18 121.0(8) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.5(7) . . ?
C13 C12 H12 118.2 . . ?
C24 C19 N1 118.8(5) . . ?
C24 C19 C20 120.6(5) . . ?
C20 C19 N1 120.6(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C2 C3 102.6(5) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C20 C19 117.1(6) . . ?
C21 C20 C26 123.0(6) . . ?
C19 C20 C26 119.9(7) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
N2 C3 C2 N1 7.6(7) . . . . ?
N2 C10 C15 C16 -2.7(8) . . . . ?
N2 C10 C15 C14 178.2(5) . . . . ?
N2 C10 C11 C12 -178.9(5) . . . . ?
N2 C10 C11 C17 0.2(8) . . . . ?
N1 C19 C20 C21 -176.3(5) . . . . ?
N1 C19 C20 C26 5.6(8) . . . . ?
C3 N2 C1 Ag1 -175.1(5) . . . . ?
C3 N2 C1 N1 3.3(8) . . . . ?
C3 N2 C10 C15 -87.5(8) . . . . ?
C3 N2 C10 C11 91.0(7) . . . . ?
C1 N2 C3 C2 -7.1(8) . . . . ?
C1 N2 C10 C15 95.7(7) . . . . ?
C1 N2 C10 C11 -85.8(8) . . . . ?
C1 N1 C19 C24 94.0(7) . . . . ?
C1 N1 C19 C20 -87.8(7) . . . . ?
C1 N1 C2 C3 -6.6(8) . . . . ?
C24 C23 C22 C21 1.4(9) . . . . ?
C24 C23 C22 C27 -176.8(6) . . . . ?
C24 C19 C20 C21 1.9(8) . . . . ?
C24 C19 C20 C26 -176.2(6) . . . . ?
C10 N2 C3 C2 175.7(7) . . . . ?
C10 N2 C1 Ag1 2.0(9) . . . . ?
C10 N2 C1 N1 -179.7(6) . . . . ?
C10 C15 C14 C13 1.4(9) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C15 C10 C11 C12 -0.5(8) . . . . ?
C15 C10 C11 C17 178.6(6) . . . . ?
C15 C14 C13 C12 -1.7(11) . . . . ?
C15 C14 C13 C18 179.2(7) . . . . ?
C23 C24 C19 N1 175.8(5) . . . . ?
C23 C24 C19 C20 -2.4(8) . . . . ?
C22 C21 C20 C19 0.3(9) . . . . ?
C22 C21 C20 C26 178.3(6) . . . . ?
C16 C15 C14 C13 -177.8(6) . . . . ?
C14 C13 C12 C11 0.9(12) . . . . ?
C11 C10 C15 C16 178.8(6) . . . . ?
C11 C10 C15 C14 -0.3(8) . . . . ?
C6 Si2 N3 Ag1 -179.9(4) . . . . ?
C6 Si2 N3 Si1 18.9(6) . . . . ?
C19 N1 C1 Ag1 -1.8(8) . . . . ?
C19 N1 C1 N2 179.9(5) . . . . ?
C19 N1 C2 C3 175.7(6) . . . . ?
C19 C24 C23 C22 0.7(9) . . . . ?
C25 C24 C23 C22 -179.4(6) . . . . ?
C25 C24 C19 N1 -4.0(8) . . . . ?
C25 C24 C19 C20 177.8(6) . . . . ?
C2 N1 C1 Ag1 -179.3(5) . . . . ?
C2 N1 C1 N2 2.4(7) . . . . ?
C2 N1 C19 C24 -88.6(7) . . . . ?
C2 N1 C19 C20 89.5(7) . . . . ?
C20 C21 C22 C23 -1.9(10) . . . . ?
C20 C21 C22 C27 176.2(6) . . . . ?
C5 Si2 N3 Ag1 -58.6(4) . . . . ?
C5 Si2 N3 Si1 140.3(5) . . . . ?
C18 C13 C12 C11 179.9(7) . . . . ?
C17 C11 C12 C13 -178.9(7) . . . . ?
C4 Si2 N3 Ag1 60.6(5) . . . . ?
C4 Si2 N3 Si1 -100.5(5) . . . . ?
C7 Si1 N3 Ag1 138.0(5) . . . . ?
C7 Si1 N3 Si2 -61.3(6) . . . . ?
C9 Si1 N3 Ag1 18.7(5) . . . . ?
C9 Si1 N3 Si2 179.4(5) . . . . ?
C8 Si1 N3 Ag1 -101.4(4) . . . . ?
C8 Si1 N3 Si2 59.3(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'XRD oil and Kapton'
_olex2_submission_original_sample_id CH123
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,Photo-sensitive
