#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:13 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716932
loop_
_publ_author_name
'Podchorodecka, Pamela'
'Dziuk, Błażej'
'Junga, Robert'
'Szostak, Roman'
'Szostak, Michal'
'Bisz, Elwira'
_publ_section_title
;
 IPr*Thia -- wingtip-flexible, sterically hindered, modular,
 N,C/S,C-chelating thiazole-donor N-heterocyclic carbene ligands
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              14975
_journal_page_last               14985
_journal_paper_doi               10.1039/D4DT01468E
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C45 H37 Ag Cl N3 O S'
_chemical_formula_weight         811.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.350(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9280(16)
_cell_length_b                   10.7439(13)
_cell_length_c                   20.2390(17)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.176
_cell_volume                     3806.6(7)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4210
_reflns_number_total             5005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01468e2.cif
_cod_data_source_block           B178_b
_cod_depositor_comments
'Adding full bibliography for 7716928--7716932.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7716932
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.48532(3) 0.31769(5) 0.49315(3) 0.04967(18) Uani 1 1 d . . . . .
Cl1 Cl 0.4804(2) 0.1045(2) 0.50704(17) 0.0858(11) Uani 1 1 d . . . . .
S1 S 0.39236(13) 0.3826(2) 0.32653(12) 0.0586(6) Uani 1 1 d . . . . .
O1 O 0.8045(3) 0.4859(6) 0.7592(3) 0.0546(16) Uani 1 1 d . . . . .
N1 N 0.5459(3) 0.5896(5) 0.5171(3) 0.0323(13) Uani 1 1 d . . . . .
C1 C 0.4946(4) 0.5076(7) 0.4762(4) 0.0330(16) Uani 1 1 d . . . . .
N2 N 0.4501(3) 0.5764(6) 0.4186(3) 0.0395(15) Uani 1 1 d . . . . .
C2 C 0.5352(4) 0.7085(7) 0.4867(4) 0.0397(18) Uani 1 1 d . . . . .
N3 N 0.3229(4) 0.5896(7) 0.3325(3) 0.0477(17) Uani 1 1 d . . . . .
C3 C 0.4756(4) 0.7014(7) 0.4248(4) 0.0419(18) Uani 1 1 d . . . . .
C4 C 0.6106(4) 0.5564(6) 0.5812(4) 0.0335(16) Uani 1 1 d . . . . .
C5 C 0.6790(4) 0.5203(7) 0.5740(4) 0.0361(16) Uani 1 1 d . . . . .
C7 C 0.7389(4) 0.5127(7) 0.7028(4) 0.0383(17) Uani 1 1 d . . . . .
C6 C 0.7415(4) 0.4967(7) 0.6353(4) 0.0379(17) Uani 1 1 d . . . . .
H6 H 0.7866 0.4695 0.6317 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6705(5) 0.5475(8) 0.7091(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.6685 0.5556 0.7541 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6046(5) 0.5705(8) 0.6475(4) 0.0366(19) Uani 1 1 d . . . . .
C10 C 0.6809(4) 0.5008(7) 0.5001(4) 0.0387(17) Uani 1 1 d . . . . .
H10 H 0.6289 0.4768 0.4689 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6985(5) 0.6215(9) 0.4684(4) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.6515(5) 0.6576(9) 0.4008(4) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.6098 0.6085 0.3744 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6660(8) 0.7671(11) 0.3718(6) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.6344 0.7905 0.3257 0.093 Uiso 1 1 calc R U . . .
C14 C 0.7270(9) 0.8415(11) 0.4110(7) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.7355 0.9169 0.3927 0.105 Uiso 1 1 calc R U . . .
C16 C 0.7597(6) 0.6946(10) 0.5056(6) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.7920 0.6710 0.5514 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7744(9) 0.8027(11) 0.4767(8) 0.081(4) Uani 1 1 d . . . . .
H15 H 0.8174 0.8497 0.5024 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7322(5) 0.3895(8) 0.5011(4) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.8025(5) 0.4014(9) 0.4958(4) 0.057(2) Uani 1 1 d . . . . .
H18 H 0.8206 0.4801 0.4910 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8461(7) 0.2985(13) 0.4976(6) 0.086(4) Uani 1 1 d . . . . .
H19 H 0.8938 0.3083 0.4951 0.104 Uiso 1 1 calc R U . . .
C20 C 0.8201(8) 0.1814(13) 0.5031(6) 0.088(4) Uani 1 1 d . . . . .
H20 H 0.8495 0.1121 0.5029 0.106 Uiso 1 1 calc R U . . .
C21 C 0.7504(9) 0.1665(11) 0.5088(7) 0.083(4) Uani 1 1 d . . . . .
H21 H 0.7326 0.0875 0.5132 0.099 Uiso 1 1 calc R U . . .
C22 C 0.7073(7) 0.2714(11) 0.5079(6) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.6603 0.2618 0.5120 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7995(6) 0.4675(11) 0.8276(4) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.7847 0.5441 0.8432 0.102 Uiso 1 1 calc R U . . .
H23B H 0.8484 0.4418 0.8617 0.102 Uiso 1 1 calc R U . . .
H23C H 0.7622 0.4045 0.8237 0.102 Uiso 1 1 calc R U . . .
C24 C 0.5285(4) 0.5981(7) 0.6536(4) 0.0395(18) Uani 1 1 d . . . . .
H24 H 0.4955 0.6326 0.6073 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5317(5) 0.6965(7) 0.7091(5) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4992(6) 0.8108(10) 0.6866(7) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.4788 0.8297 0.6381 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4967(9) 0.8998(12) 0.7368(10) 0.113(5) Uani 1 1 d . . . . .
H27 H 0.4730 0.9762 0.7215 0.136 Uiso 1 1 calc R U . . .
C28 C 0.5299(9) 0.8727(15) 0.8097(10) 0.107(5) Uani 1 1 d . . . . .
H28 H 0.5298 0.9319 0.8432 0.128 Uiso 1 1 calc R U . . .
C29 C 0.5612(7) 0.7636(14) 0.8307(7) 0.085(4) Uani 1 1 d . . . . .
H29 H 0.5837 0.7459 0.8792 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5611(7) 0.6736(10) 0.7810(6) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.5816 0.5955 0.7973 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4892(4) 0.4800(8) 0.6633(4) 0.0427(19) Uani 1 1 d . . . . .
C32 C 0.4154(5) 0.4887(10) 0.6627(5) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.3916 0.5659 0.6569 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3776(6) 0.3833(12) 0.6708(6) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.3281 0.3908 0.6694 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4106(7) 0.2694(13) 0.6806(6) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.3849 0.1996 0.6871 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4827(7) 0.2594(10) 0.6806(6) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.5059 0.1816 0.6859 0.095 Uiso 1 1 calc R U . . .
C36 C 0.5213(5) 0.3633(9) 0.6729(5) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.5707 0.3544 0.6743 0.077 Uiso 1 1 calc R U . . .
C37 C 0.5856(5) 0.8152(7) 0.5219(5) 0.051(2) Uani 1 1 d . . . . .
H37A H 0.6278 0.8184 0.5066 0.077 Uiso 1 1 calc R U . . .
H37B H 0.6046 0.8047 0.5728 0.077 Uiso 1 1 calc R U . . .
H37C H 0.5570 0.8913 0.5091 0.077 Uiso 1 1 calc R U . . .
C38 C 0.4422(6) 0.7982(8) 0.3689(5) 0.066(3) Uani 1 1 d . . . . .
H38A H 0.4513 0.7761 0.3268 0.099 Uiso 1 1 calc R U . . .
H38B H 0.4656 0.8771 0.3864 0.099 Uiso 1 1 calc R U . . .
H38C H 0.3882 0.8037 0.3573 0.099 Uiso 1 1 calc R U . . .
C39 C 0.3859(4) 0.5275(8) 0.3615(4) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.3002(5) 0.4050(8) 0.2662(4) 0.049(2) Uani 1 1 d . . . . .
C41 C 0.2716(5) 0.5197(9) 0.2776(4) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.1975(5) 0.5523(10) 0.2351(5) 0.061(3) Uani 1 1 d . . . . .
H42 H 0.1773 0.6271 0.2431 0.073 Uiso 1 1 calc R U . . .
C43 C 0.1547(5) 0.4771(11) 0.1828(6) 0.064(3) Uani 1 1 d . . . . .
H43 H 0.1053 0.5010 0.1542 0.077 Uiso 1 1 calc R U . . .
C44 C 0.1826(6) 0.3638(11) 0.1703(5) 0.075(3) Uani 1 1 d . . . . .
H44 H 0.1517 0.3135 0.1331 0.090 Uiso 1 1 calc R U . . .
C45 C 0.2542(6) 0.3253(9) 0.2114(5) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.2724 0.2485 0.2037 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 175.8(2) . . ?
C40 S1 C39 87.4(4) . . ?
C7 O1 C23 117.6(6) . . ?
C1 N1 C2 112.3(6) . . ?
C1 N1 C4 124.0(6) . . ?
C2 N1 C4 123.3(6) . . ?
N1 C1 N2 103.8(6) . . ?
N1 C1 Ag1 128.9(5) . . ?
N2 C1 Ag1 127.3(5) . . ?
C1 N2 C3 111.1(6) . . ?
C1 N2 C39 123.6(6) . . ?
C3 N2 C39 125.4(6) . . ?
C3 C2 N1 106.9(7) . . ?
C3 C2 C37 130.8(7) . . ?
N1 C2 C37 122.3(7) . . ?
C39 N3 C41 109.1(7) . . ?
C2 C3 N2 105.9(6) . . ?
C2 C3 C38 129.7(8) . . ?
N2 C3 C38 124.3(8) . . ?
C9 C4 C5 122.8(7) . . ?
C9 C4 N1 118.9(6) . . ?
C5 C4 N1 118.2(6) . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C10 121.7(6) . . ?
C4 C5 C10 120.3(6) . . ?
O1 C7 C6 115.6(7) . . ?
O1 C7 C8 124.2(7) . . ?
C6 C7 C8 120.1(7) . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 117.6(7) . . ?
C4 C9 C24 121.6(7) . . ?
C8 C9 C24 120.5(6) . . ?
C5 C10 C17 110.2(6) . . ?
C5 C10 C11 112.6(6) . . ?
C17 C10 C11 115.1(6) . . ?
C5 C10 H10 106.1 . . ?
C17 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
C16 C11 C12 118.7(9) . . ?
C16 C11 C10 121.9(8) . . ?
C12 C11 C10 119.4(8) . . ?
C11 C12 C13 120.2(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.3(10) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 118.9(11) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C11 C16 C15 121.2(11) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 120.7(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C22 C17 C18 118.0(8) . . ?
C22 C17 C10 118.7(8) . . ?
C18 C17 C10 123.4(8) . . ?
C19 C18 C17 120.7(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.8(10) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.8(10) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.8(12) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 121.8(11) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C24 C9 111.9(6) . . ?
C31 C24 C25 111.6(5) . . ?
C9 C24 C25 114.8(6) . . ?
C31 C24 H24 105.9 . . ?
C9 C24 H24 105.9 . . ?
C25 C24 H24 105.9 . . ?
C30 C25 C26 117.7(9) . . ?
C30 C25 C24 123.0(8) . . ?
C26 C25 C24 119.2(9) . . ?
C25 C26 C27 120.1(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(13) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 119.7(13) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.8(14) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 122.0(12) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C36 C31 C32 116.7(8) . . ?
C36 C31 C24 124.6(7) . . ?
C32 C31 C24 118.7(8) . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.8(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.4(11) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C36 120.5(11) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 122.2(9) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 N2 122.2(8) . . ?
N3 C39 S1 118.2(6) . . ?
N2 C39 S1 119.5(6) . . ?
C41 C40 C45 120.2(8) . . ?
C41 C40 S1 110.9(6) . . ?
C45 C40 S1 128.9(7) . . ?
C42 C41 N3 126.6(9) . . ?
C42 C41 C40 119.0(9) . . ?
N3 C41 C40 114.4(8) . . ?
C43 C42 C41 120.4(10) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.2(9) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 121.0(9) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C40 118.1(10) . . ?
C44 C45 H45 121.0 . . ?
C40 C45 H45 121.0 . . ?
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 C1 2.088(7) . ?
Ag1 Cl1 2.314(2) . ?
S1 C40 1.724(8) . ?
S1 C39 1.734(9) . ?
O1 C7 1.360(9) . ?
O1 C23 1.438(9) . ?
N1 C1 1.339(9) . ?
N1 C2 1.399(9) . ?
N1 C4 1.450(9) . ?
C1 N2 1.365(9) . ?
N2 C3 1.417(9) . ?
N2 C39 1.421(10) . ?
C2 C3 1.333(11) . ?
C2 C37 1.488(11) . ?
N3 C39 1.297(10) . ?
N3 C41 1.386(11) . ?
C3 C38 1.489(11) . ?
C4 C9 1.397(9) . ?
C4 C5 1.410(9) . ?
C5 C6 1.374(9) . ?
C5 C10 1.524(9) . ?
C7 C6 1.398(10) . ?
C7 C8 1.399(10) . ?
C6 H6 0.9300 . ?
C8 C9 1.410(11) . ?
C8 H8 0.9300 . ?
C9 C24 1.522(10) . ?
C10 C17 1.536(11) . ?
C10 C11 1.539(12) . ?
C10 H10 0.9800 . ?
C11 C16 1.364(14) . ?
C11 C12 1.375(12) . ?
C12 C13 1.389(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(19) . ?
C14 H14 0.9300 . ?
C16 C15 1.377(14) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.379(14) . ?
C17 C18 1.382(11) . ?
C18 C19 1.371(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C31 1.520(11) . ?
C24 C25 1.527(11) . ?
C24 H24 0.9800 . ?
C25 C30 1.368(14) . ?
C25 C26 1.372(12) . ?
C26 C27 1.409(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.31(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.374(12) . ?
C31 C32 1.396(11) . ?
C32 C33 1.383(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.400(12) . ?
C40 C45 1.409(12) . ?
C41 C42 1.383(11) . ?
C42 C43 1.333(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(14) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
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
C2 N1 C1 N2 -0.3(7) . . . . ?
C4 N1 C1 N2 -173.3(5) . . . . ?
C2 N1 C1 Ag1 178.0(5) . . . . ?
C4 N1 C1 Ag1 5.0(9) . . . . ?
N1 C1 N2 C3 0.6(7) . . . . ?
Ag1 C1 N2 C3 -177.7(5) . . . . ?
N1 C1 N2 C39 -178.0(6) . . . . ?
Ag1 C1 N2 C39 3.6(9) . . . . ?
C1 N1 C2 C3 -0.1(8) . . . . ?
C4 N1 C2 C3 173.0(6) . . . . ?
C1 N1 C2 C37 -179.4(6) . . . . ?
C4 N1 C2 C37 -6.3(10) . . . . ?
N1 C2 C3 N2 0.4(7) . . . . ?
C37 C2 C3 N2 179.7(7) . . . . ?
N1 C2 C3 C38 -176.1(8) . . . . ?
C37 C2 C3 C38 3.1(14) . . . . ?
C1 N2 C3 C2 -0.7(7) . . . . ?
C39 N2 C3 C2 177.9(6) . . . . ?
C1 N2 C3 C38 176.1(7) . . . . ?
C39 N2 C3 C38 -5.3(11) . . . . ?
C1 N1 C4 C9 -97.2(8) . . . . ?
C2 N1 C4 C9 90.6(8) . . . . ?
C1 N1 C4 C5 87.6(8) . . . . ?
C2 N1 C4 C5 -84.7(8) . . . . ?
C9 C4 C5 C6 0.9(11) . . . . ?
N1 C4 C5 C6 175.9(6) . . . . ?
C9 C4 C5 C10 177.2(7) . . . . ?
N1 C4 C5 C10 -7.7(10) . . . . ?
C23 O1 C7 C6 -163.3(8) . . . . ?
C23 O1 C7 C8 13.2(13) . . . . ?
C4 C5 C6 C7 -2.5(11) . . . . ?
C10 C5 C6 C7 -178.8(7) . . . . ?
O1 C7 C6 C5 179.8(7) . . . . ?
C8 C7 C6 C5 3.1(12) . . . . ?
O1 C7 C8 C9 -178.4(8) . . . . ?
C6 C7 C8 C9 -2.0(13) . . . . ?
C5 C4 C9 C8 0.2(12) . . . . ?
N1 C4 C9 C8 -174.8(7) . . . . ?
C5 C4 C9 C24 -174.3(7) . . . . ?
N1 C4 C9 C24 10.7(11) . . . . ?
C7 C8 C9 C4 0.3(12) . . . . ?
C7 C8 C9 C24 174.9(7) . . . . ?
C6 C5 C10 C17 34.1(10) . . . . ?
C4 C5 C10 C17 -142.1(7) . . . . ?
C6 C5 C10 C11 -95.9(8) . . . . ?
C4 C5 C10 C11 87.9(8) . . . . ?
C5 C10 C11 C16 51.1(10) . . . . ?
C17 C10 C11 C16 -76.3(10) . . . . ?
C5 C10 C11 C12 -128.5(7) . . . . ?
C17 C10 C11 C12 104.0(9) . . . . ?
C16 C11 C12 C13 -0.6(13) . . . . ?
C10 C11 C12 C13 179.1(7) . . . . ?
C11 C12 C13 C14 -1.0(14) . . . . ?
C12 C13 C14 C15 3.1(16) . . . . ?
C12 C11 C16 C15 0.1(15) . . . . ?
C10 C11 C16 C15 -179.6(9) . . . . ?
C13 C14 C15 C16 -3.7(17) . . . . ?
C11 C16 C15 C14 2.1(18) . . . . ?
C5 C10 C17 C22 70.6(10) . . . . ?
C11 C10 C17 C22 -160.8(8) . . . . ?
C5 C10 C17 C18 -109.1(8) . . . . ?
C11 C10 C17 C18 19.5(11) . . . . ?
C22 C17 C18 C19 -0.2(13) . . . . ?
C10 C17 C18 C19 179.4(8) . . . . ?
C17 C18 C19 C20 1.5(16) . . . . ?
C18 C19 C20 C21 -1.8(18) . . . . ?
C19 C20 C21 C22 0.9(18) . . . . ?
C18 C17 C22 C21 -0.7(15) . . . . ?
C10 C17 C22 C21 179.7(9) . . . . ?
C20 C21 C22 C17 0.3(18) . . . . ?
C4 C9 C24 C31 94.4(9) . . . . ?
C8 C9 C24 C31 -80.0(9) . . . . ?
C4 C9 C24 C25 -137.1(8) . . . . ?
C8 C9 C24 C25 48.5(10) . . . . ?
C31 C24 C25 C30 53.2(10) . . . . ?
C9 C24 C25 C30 -75.5(10) . . . . ?
C31 C24 C25 C26 -122.0(8) . . . . ?
C9 C24 C25 C26 109.3(9) . . . . ?
C30 C25 C26 C27 -0.1(15) . . . . ?
C24 C25 C26 C27 175.3(9) . . . . ?
C25 C26 C27 C28 2.4(19) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C26 C25 C30 C29 -2.5(15) . . . . ?
C24 C25 C30 C29 -177.8(9) . . . . ?
C28 C29 C30 C25 2.9(18) . . . . ?
C9 C24 C31 C36 6.4(11) . . . . ?
C25 C24 C31 C36 -123.8(9) . . . . ?
C9 C24 C31 C32 -173.8(7) . . . . ?
C25 C24 C31 C32 55.9(9) . . . . ?
C36 C31 C32 C33 -0.8(12) . . . . ?
C24 C31 C32 C33 179.5(9) . . . . ?
C31 C32 C33 C34 1.1(15) . . . . ?
C32 C33 C34 C35 -1.6(17) . . . . ?
C33 C34 C35 C36 1.8(17) . . . . ?
C32 C31 C36 C35 1.0(13) . . . . ?
C24 C31 C36 C35 -179.3(9) . . . . ?
C34 C35 C36 C31 -1.5(17) . . . . ?
C41 N3 C39 N2 178.6(6) . . . . ?
C41 N3 C39 S1 1.1(9) . . . . ?
C1 N2 C39 N3 139.0(7) . . . . ?
C3 N2 C39 N3 -39.4(10) . . . . ?
C1 N2 C39 S1 -43.5(9) . . . . ?
C3 N2 C39 S1 138.1(6) . . . . ?
C40 S1 C39 N3 -0.4(7) . . . . ?
C40 S1 C39 N2 -178.0(6) . . . . ?
C39 S1 C40 C41 -0.4(6) . . . . ?
C39 S1 C40 C45 -179.8(8) . . . . ?
C39 N3 C41 C42 178.0(8) . . . . ?
C39 N3 C41 C40 -1.5(10) . . . . ?
C45 C40 C41 C42 1.1(12) . . . . ?
S1 C40 C41 C42 -178.4(6) . . . . ?
C45 C40 C41 N3 -179.4(7) . . . . ?
S1 C40 C41 N3 1.2(9) . . . . ?
N3 C41 C42 C43 178.5(9) . . . . ?
C40 C41 C42 C43 -2.0(14) . . . . ?
C41 C42 C43 C44 1.1(15) . . . . ?
C42 C43 C44 C45 0.7(16) . . . . ?
C43 C44 C45 C40 -1.5(15) . . . . ?
C41 C40 C45 C44 0.7(13) . . . . ?
S1 C40 C45 C44 180.0(7) . . . . ?
