#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041808.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_7041808
loop_
_publ_author_name
'Rieb, Julia'
'Dominelli, Bruno'
'Mayer, David'
'Jandl, Christian'
'Drechsel, Jonas'
'Heydenreuter, Wolfgang'
'Sieber, Stephan A.'
'Kühn, Fritz E'
_publ_section_title
;
 Influence of wing-tip substituents and reaction conditions on the
 structure, properties and cytotoxicity of Ag(i)- and Au(i)-bis(NHC)
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2735
_journal_paper_doi               10.1039/c6dt04559f
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C32 H56 Ag2 N8 O4 S2, 2(C24 H20 B), 2(C2 H6 O S)'
_chemical_formula_sum            'C84 H108 Ag2 B2 N8 O6 S4'
_chemical_formula_weight         1691.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.950(11)
_cell_angle_beta                 98.253(11)
_cell_angle_gamma                109.318(11)
_cell_formula_units_Z            1
_cell_length_a                   10.980(2)
_cell_length_b                   14.280(3)
_cell_length_c                   14.447(3)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4780
_cell_measurement_theta_min      2.4657
_cell_volume                     2024.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62925
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7350
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0267
_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)+(0.0283P)²+0.9984P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                7186
_reflns_number_total             7946
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6dt04559f2.cif
_cod_data_source_block           Ag2_LiPr_2_BPh4_2_DMSO
_cod_depositor_comments
'Adding full bibliography for 7041805--7041812.cif.'
_cod_database_code               7041808
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag Uani 0.53288(2) -0.05024(2) 0.38432(2) 1.000 0.0127(1) d .
S1 S Uani 0.86572(5) -0.03237(4) 0.55837(4) 1.000 0.0195(2) d .
S2 S Uani 0.83156(6) 0.21141(4) 0.85844(4) 1.000 0.0251(2) d .
O1 O Uani 0.91901(16) 0.29102(13) 0.65129(11) 1.000 0.0308(5) d .
O2 O Uani 0.78708(15) 0.00843(12) 0.49554(11) 1.000 0.0275(5) d .
N1 N Uani 0.53509(16) 0.11621(12) 0.28015(11) 1.000 0.0148(5) d .
N2 N Uani 0.64603(16) 0.19287(11) 0.42783(11) 1.000 0.0139(5) d .
N3 N Uani 0.64231(15) 0.26289(11) 0.59379(11) 1.000 0.0127(4) d .
N4 N Uani 0.51177(15) 0.28423(12) 0.68522(11) 1.000 0.0130(5) d .
C1 C Uani 0.5519(2) 0.00655(17) 0.12980(15) 1.000 0.0246(6) d .
C2 C Uani 0.4577(2) 0.03243(14) 0.18847(13) 1.000 0.0156(5) d .
C3 C Uani 0.3560(2) 0.06038(18) 0.12997(15) 1.000 0.0263(7) d .
C4 C Uani 0.57361(18) 0.09745(14) 0.36475(13) 1.000 0.0127(5) d .
C5 C Uani 0.5840(2) 0.22137(15) 0.28959(15) 1.000 0.0230(6) d .
C6 C Uani 0.6528(2) 0.27000(15) 0.38252(15) 1.000 0.0235(6) d .
C7 C Uani 0.70629(19) 0.21041(14) 0.53015(13) 1.000 0.0138(5) d .
C8 C Uani 0.54209(19) 0.20989(14) 0.62982(13) 1.000 0.0126(5) d .
C9 C Uani 0.6740(2) 0.36888(14) 0.62648(13) 1.000 0.0165(6) d .
C10 C Uani 0.5926(2) 0.38249(14) 0.68455(14) 1.000 0.0165(6) d .
C11 C Uani 0.41689(19) 0.26170(15) 0.74807(13) 1.000 0.0149(5) d .
C12 C Uani 0.4901(2) 0.26299(16) 0.84639(14) 1.000 0.0197(6) d .
C13 C Uani 0.3456(2) 0.33645(16) 0.75863(15) 1.000 0.0218(7) d .
C14 C Uani 0.8564(2) 0.26905(16) 0.55253(15) 1.000 0.0215(6) d .
C39 C Uani 0.7711(2) -0.07312(18) 0.64284(17) 1.000 0.0300(8) d .
C40 C Uani 0.8428(2) -0.15900(16) 0.48691(16) 1.000 0.0254(7) d .
O3 O Uani 0.78285(17) 0.16541(12) 0.75053(12) 1.000 0.0390(5) d .
C15 C Uani 1.07708(18) 0.65812(14) 0.80572(13) 1.000 0.0136(5) d .
C16 C Uani 1.19336(19) 0.72377(15) 0.87771(13) 1.000 0.0157(6) d .
C17 C Uani 1.2949(2) 0.69208(15) 0.90746(14) 1.000 0.0192(6) d .
C18 C Uani 1.2863(2) 0.59250(16) 0.86531(14) 1.000 0.0196(6) d .
C19 C Uani 1.1725(2) 0.52443(15) 0.79491(14) 1.000 0.0194(6) d .
C20 C Uani 1.0704(2) 0.55711(15) 0.76665(14) 1.000 0.0174(6) d .
C21 C Uani 1.02086(18) 0.82231(14) 0.79116(14) 1.000 0.0140(5) d .
C22 C Uani 1.07152(19) 0.86003(15) 0.71721(14) 1.000 0.0164(6) d .
C23 C Uani 1.13232(19) 0.96499(15) 0.72647(15) 1.000 0.0196(6) d .
C24 C Uani 1.1467(2) 1.03792(15) 0.81287(16) 1.000 0.0219(6) d .
C25 C Uani 1.1026(2) 1.00410(16) 0.88910(16) 1.000 0.0226(6) d .
C26 C Uani 1.0406(2) 0.89896(15) 0.87779(15) 1.000 0.0199(6) d .
C27 C Uani 0.85197(19) 0.66787(14) 0.84824(13) 1.000 0.0143(5) d .
C28 C Uani 0.7661(2) 0.71929(16) 0.86933(15) 1.000 0.0200(6) d .
C29 C Uani 0.6742(2) 0.69078(16) 0.92505(15) 1.000 0.0230(7) d .
C30 C Uani 0.6659(2) 0.60906(16) 0.96395(14) 1.000 0.0207(6) d .
C31 C Uani 0.7495(2) 0.55716(15) 0.94592(14) 1.000 0.0194(6) d .
C32 C Uani 0.83954(19) 0.58588(14) 0.88917(13) 1.000 0.0156(5) d .
C33 C Uani 0.86897(19) 0.64058(14) 0.66234(14) 1.000 0.0139(6) d .
C34 C Uani 0.73808(19) 0.63413(15) 0.63196(15) 1.000 0.0177(6) d .
C35 C Uani 0.6661(2) 0.59351(16) 0.53539(16) 1.000 0.0229(6) d .
C36 C Uani 0.7221(2) 0.55544(15) 0.46335(15) 1.000 0.0223(6) d .
C37 C Uani 0.8515(2) 0.56123(15) 0.48901(14) 1.000 0.0197(6) d .
C38 C Uani 0.9229(2) 0.60329(14) 0.58644(14) 1.000 0.0167(6) d .
B1 B Uani 0.9553(2) 0.69699(16) 0.77695(15) 1.000 0.0133(6) d .
C41 C Uani 0.8758(2) 0.34829(16) 0.8843(2) 1.000 0.0327(8) d .
C42 C Uani 0.9930(3) 0.2121(2) 0.8867(2) 1.000 0.0528(10) d .
H1 H Uiso 0.880(2) 0.248(2) 0.6722(10) 1.000 0.0460 c RU
H1A H Uiso 0.50110 -0.05160 0.07120 1.000 0.0370 c RU
H1B H Uiso 0.61440 -0.01270 0.16970 1.000 0.0370 c RU
H1C H Uiso 0.60110 0.06710 0.11050 1.000 0.0370 c RU
H2 H Uiso 0.40860 -0.03070 0.20680 1.000 0.0190 c RU
H3A H Uiso 0.40170 0.11960 0.10760 1.000 0.0390 c RU
H3B H Uiso 0.29900 0.07870 0.17120 1.000 0.0390 c RU
H3C H Uiso 0.30150 0.00090 0.07330 1.000 0.0390 c RU
H5 H Uiso 0.57120 0.25310 0.23980 1.000 0.0280 c RU
H6 H Uiso 0.69740 0.34270 0.41160 1.000 0.0280 c RU
H7 H Uiso 0.69040 0.14110 0.54120 1.000 0.0170 c RU
H9 H Uiso 0.74010 0.42140 0.61090 1.000 0.0200 c RU
H10 H Uiso 0.59050 0.44680 0.71870 1.000 0.0200 c RU
H11 H Uiso 0.34880 0.19020 0.71600 1.000 0.0180 c RU
H12A H Uiso 0.53780 0.21590 0.83600 1.000 0.0300 c RU
H12B H Uiso 0.42600 0.24040 0.88530 1.000 0.0300 c RU
H12C H Uiso 0.55360 0.33350 0.88110 1.000 0.0300 c RU
H13A H Uiso 0.30290 0.33520 0.69370 1.000 0.0330 c RU
H13B H Uiso 0.40960 0.40670 0.79360 1.000 0.0330 c RU
H13C H Uiso 0.27790 0.31590 0.79550 1.000 0.0330 c RU
H14A H Uiso 0.89510 0.22720 0.51100 1.000 0.0260 c RU
H14B H Uiso 0.87430 0.33500 0.53550 1.000 0.0260 c RU
H39A H Uiso 0.68280 -0.12420 0.60680 1.000 0.0450 c RU
H39B H Uiso 0.76210 -0.01300 0.68540 1.000 0.0450 c RU
H39C H Uiso 0.81650 -0.10450 0.68270 1.000 0.0450 c RU
H40A H Uiso 0.74770 -0.20010 0.46070 1.000 0.0380 c RU
H40B H Uiso 0.88150 -0.19290 0.52800 1.000 0.0380 c RU
H40C H Uiso 0.88670 -0.15350 0.43280 1.000 0.0380 c RU
H16 H Uiso 1.20260 0.79300 0.90720 1.000 0.0190 c RU
H17 H Uiso 1.37090 0.73900 0.95710 1.000 0.0230 c RU
H18 H Uiso 1.35690 0.57100 0.88410 1.000 0.0230 c RU
H19 H Uiso 1.16420 0.45530 0.76590 1.000 0.0230 c RU
H20 H Uiso 0.99320 0.50890 0.71890 1.000 0.0210 c RU
H22 H Uiso 1.06390 0.81130 0.65770 1.000 0.0200 c RU
H23 H Uiso 1.16380 0.98660 0.67390 1.000 0.0240 c RU
H24 H Uiso 1.18610 1.10990 0.81970 1.000 0.0260 c RU
H25 H Uiso 1.11490 1.05320 0.94960 1.000 0.0270 c RU
H26 H Uiso 1.01020 0.87810 0.93100 1.000 0.0240 c RU
H28 H Uiso 0.77080 0.77630 0.84450 1.000 0.0240 c RU
H29 H Uiso 0.61700 0.72740 0.93640 1.000 0.0280 c RU
H30 H Uiso 0.60380 0.58930 1.00230 1.000 0.0250 c RU
H31 H Uiso 0.74560 0.50130 0.97240 1.000 0.0230 c RU
H32 H Uiso 0.89540 0.54810 0.87760 1.000 0.0190 c RU
H34 H Uiso 0.69680 0.65890 0.68020 1.000 0.0210 c RU
H35 H Uiso 0.57840 0.59190 0.51880 1.000 0.0270 c RU
H36 H Uiso 0.67270 0.52580 0.39730 1.000 0.0270 c RU
H37 H Uiso 0.89190 0.53650 0.44010 1.000 0.0240 c RU
H38 H Uiso 1.01160 0.60680 0.60200 1.000 0.0200 c RU
H41A H Uiso 0.94190 0.37570 0.84840 1.000 0.0490 c RU
H41B H Uiso 0.91310 0.38140 0.95460 1.000 0.0490 c RU
H41C H Uiso 0.79650 0.36290 0.86410 1.000 0.0490 c RU
H42A H Uiso 0.98880 0.14060 0.87360 1.000 0.0790 c RU
H42B H Uiso 1.03440 0.24920 0.95590 1.000 0.0790 c RU
H42C H Uiso 1.04590 0.24680 0.84630 1.000 0.0790 c RU
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'
B B 0.0013 0.0007 ' 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
O2 Ag1 C4 92.04(7) . . yes
O2 Ag1 C8 100.63(7) . 2_656 yes
C4 Ag1 C8 165.65(7) . 2_656 yes
O2 S1 C39 106.86(11) . . yes
O2 S1 C40 106.50(10) . . yes
C39 S1 C40 96.59(11) . . yes
C41 S2 C42 97.66(12) . . yes
O3 S2 C41 107.50(11) . . yes
O3 S2 C42 105.80(12) . . yes
Ag1 O2 S1 139.52(10) . . yes
C2 N1 C4 122.95(16) . . yes
C2 N1 C5 125.68(16) . . yes
C4 N1 C5 111.26(16) . . yes
C14 O1 H1 109.4(12) . . no
C4 N2 C6 111.17(16) . . yes
C4 N2 C7 123.52(16) . . yes
C6 N2 C7 125.30(16) . . yes
C7 N3 C9 126.46(17) . . yes
C8 N3 C9 111.59(17) . . yes
C7 N3 C8 121.94(16) . . yes
C8 N4 C10 111.20(17) . . yes
C8 N4 C11 122.40(17) . . yes
C10 N4 C11 125.90(17) . . yes
N1 C2 C3 111.87(17) . . yes
N1 C2 C1 109.45(18) . . yes
C1 C2 C3 112.14(16) . . no
Ag1 C4 N2 130.40(13) . . yes
Ag1 C4 N1 125.23(14) . . yes
N1 C4 N2 104.30(16) . . yes
N1 C5 C6 106.96(18) . . yes
N2 C6 C5 106.30(18) . . yes
N3 C7 C14 112.68(16) . . yes
N2 C7 N3 110.30(17) . . yes
N2 C7 C14 110.54(16) . . yes
N3 C8 N4 104.13(16) . . yes
Ag1 C8 N3 127.79(15) 2_656 . yes
Ag1 C8 N4 127.73(15) 2_656 . yes
N3 C9 C10 106.20(18) . . yes
N4 C10 C9 106.88(17) . . yes
C12 C11 C13 112.21(16) . . no
N4 C11 C13 111.29(17) . . yes
N4 C11 C12 109.29(17) . . yes
O1 C14 C7 112.86(18) . . yes
C2 C1 H1A 109.00 . . no
C2 C1 H1B 109.00 . . no
H1B C1 H1C 110.00 . . no
C2 C1 H1C 109.00 . . no
H1A C1 H1B 109.00 . . no
H1A C1 H1C 109.00 . . no
N1 C2 H2 108.00 . . no
C1 C2 H2 108.00 . . no
C3 C2 H2 108.00 . . no
H3A C3 H3B 109.00 . . no
H3A C3 H3C 110.00 . . no
H3B C3 H3C 109.00 . . no
C2 C3 H3C 109.00 . . no
C2 C3 H3A 109.00 . . no
C2 C3 H3B 109.00 . . no
C6 C5 H5 126.00 . . no
N1 C5 H5 127.00 . . no
N2 C6 H6 127.00 . . no
C5 C6 H6 127.00 . . no
N2 C7 H7 108.00 . . no
N3 C7 H7 108.00 . . no
C14 C7 H7 108.00 . . no
C10 C9 H9 127.00 . . no
N3 C9 H9 127.00 . . no
N4 C10 H10 127.00 . . no
C9 C10 H10 127.00 . . no
N4 C11 H11 108.00 . . no
C13 C11 H11 108.00 . . no
C12 C11 H11 108.00 . . no
C11 C12 H12C 109.00 . . no
C11 C12 H12B 109.00 . . no
H12B C12 H12C 110.00 . . no
H12A C12 H12B 109.00 . . no
H12A C12 H12C 109.00 . . no
C11 C12 H12A 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 109.00 . . no
H13B C13 H13C 109.00 . . no
C11 C13 H13C 109.00 . . no
C11 C13 H13A 110.00 . . no
C11 C13 H13B 110.00 . . no
O1 C14 H14A 109.00 . . no
H14A C14 H14B 108.00 . . no
C7 C14 H14B 109.00 . . no
O1 C14 H14B 109.00 . . no
C7 C14 H14A 109.00 . . no
S1 C39 H39B 109.00 . . no
H39A C39 H39C 109.00 . . no
S1 C39 H39C 109.00 . . no
H39A C39 H39B 109.00 . . no
S1 C39 H39A 109.00 . . no
H39B C39 H39C 109.00 . . no
S1 C40 H40C 109.00 . . no
H40A C40 H40C 109.00 . . no
H40B C40 H40C 109.00 . . no
H40A C40 H40B 109.00 . . no
S1 C40 H40A 110.00 . . no
S1 C40 H40B 109.00 . . no
C20 C15 B1 123.49(18) . . yes
C16 C15 C20 114.99(19) . . no
C16 C15 B1 121.39(17) . . yes
C15 C16 C17 123.02(19) . . no
C16 C17 C18 120.32(19) . . no
C17 C18 C19 118.7(2) . . no
C18 C19 C20 120.3(2) . . no
C15 C20 C19 122.66(19) . . no
C26 C21 B1 124.20(17) . . yes
C22 C21 C26 114.73(18) . . no
C22 C21 B1 120.89(17) . . yes
C21 C22 C23 123.43(19) . . no
C22 C23 C24 119.62(19) . . no
C23 C24 C25 118.9(2) . . no
C24 C25 C26 120.5(2) . . no
C21 C26 C25 122.8(2) . . no
C28 C27 B1 123.31(18) . . yes
C28 C27 C32 114.49(19) . . no
C32 C27 B1 122.15(18) . . yes
C27 C28 C29 123.1(2) . . no
C28 C29 C30 120.2(2) . . no
C29 C30 C31 118.6(2) . . no
C30 C31 C32 120.40(19) . . no
C27 C32 C31 123.2(2) . . no
C34 C33 C38 114.53(18) . . no
C34 C33 B1 122.10(18) . . yes
C38 C33 B1 123.17(19) . . yes
C33 C34 C35 123.5(2) . . no
C34 C35 C36 120.0(2) . . no
C35 C36 C37 118.92(19) . . no
C36 C37 C38 120.3(2) . . no
C33 C38 C37 122.7(2) . . no
C21 B1 C27 112.61(16) . . yes
C21 B1 C33 107.35(15) . . yes
C27 B1 C33 107.56(16) . . yes
C15 B1 C27 108.12(16) . . yes
C15 B1 C33 113.47(16) . . yes
C15 B1 C21 107.84(16) . . yes
C15 C16 H16 118.00 . . no
C17 C16 H16 118.00 . . no
C16 C17 H17 120.00 . . no
C18 C17 H17 120.00 . . no
C19 C18 H18 121.00 . . no
C17 C18 H18 121.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C15 C20 H20 119.00 . . no
C19 C20 H20 119.00 . . no
C21 C22 H22 118.00 . . no
C23 C22 H22 118.00 . . no
C22 C23 H23 120.00 . . no
C24 C23 H23 120.00 . . no
C23 C24 H24 121.00 . . no
C25 C24 H24 121.00 . . no
C24 C25 H25 120.00 . . no
C26 C25 H25 120.00 . . no
C21 C26 H26 119.00 . . no
C25 C26 H26 119.00 . . no
C29 C28 H28 118.00 . . no
C27 C28 H28 118.00 . . no
C28 C29 H29 120.00 . . no
C30 C29 H29 120.00 . . no
C29 C30 H30 121.00 . . no
C31 C30 H30 121.00 . . no
C32 C31 H31 120.00 . . no
C30 C31 H31 120.00 . . no
C31 C32 H32 118.00 . . no
C27 C32 H32 118.00 . . no
C33 C34 H34 118.00 . . no
C35 C34 H34 118.00 . . no
C34 C35 H35 120.00 . . no
C36 C35 H35 120.00 . . no
C37 C36 H36 121.00 . . no
C35 C36 H36 121.00 . . no
C36 C37 H37 120.00 . . no
C38 C37 H37 120.00 . . no
C33 C38 H38 119.00 . . no
C37 C38 H38 119.00 . . no
S2 C41 H41A 109.00 . . no
S2 C41 H41B 110.00 . . no
S2 C41 H41C 109.00 . . no
H41A C41 H41B 109.00 . . no
H41A C41 H41C 110.00 . . no
H41B C41 H41C 109.00 . . no
S2 C42 H42A 109.00 . . no
S2 C42 H42B 110.00 . . no
S2 C42 H42C 109.00 . . no
H42A C42 H42B 109.00 . . no
H42A C42 H42C 109.00 . . no
H42B C42 H42C 109.00 . . no
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 O2 2.7633(18) . yes
Ag1 C4 2.099(2) . yes
Ag1 C8 2.102(2) 2_656 yes
S1 O2 1.5013(18) . yes
S1 C39 1.786(2) . yes
S1 C40 1.785(2) . yes
S2 C41 1.786(2) . yes
S2 C42 1.757(4) . yes
S2 O3 1.4890(18) . yes
O1 C14 1.408(3) . yes
N1 C2 1.484(2) . yes
O1 H1 0.77(3) . no
N1 C5 1.384(3) . yes
N1 C4 1.348(2) . yes
N2 C4 1.356(2) . yes
N2 C7 1.459(2) . yes
N2 C6 1.389(3) . yes
N3 C8 1.358(3) . yes
N3 C9 1.385(3) . yes
N3 C7 1.458(3) . yes
N4 C8 1.345(3) . yes
N4 C10 1.393(3) . yes
N4 C11 1.481(3) . yes
C1 C2 1.513(3) . no
C2 C3 1.515(3) . no
C5 C6 1.341(3) . no
C7 C14 1.528(3) . no
C9 C10 1.341(3) . no
C11 C12 1.521(3) . no
C11 C13 1.513(3) . no
C1 H1B 0.9800 . no
C1 H1A 0.9800 . no
C1 H1C 0.9800 . no
C2 H2 1.0000 . no
C3 H3A 0.9800 . no
C3 H3B 0.9800 . no
C3 H3C 0.9800 . no
C5 H5 0.9500 . no
C6 H6 0.9500 . no
C7 H7 1.0000 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C11 H11 1.0000 . no
C12 H12B 0.9800 . no
C12 H12A 0.9800 . no
C12 H12C 0.9800 . no
C13 H13C 0.9800 . no
C13 H13B 0.9800 . no
C13 H13A 0.9800 . no
C14 H14A 0.9900 . no
C14 H14B 0.9900 . no
C39 H39A 0.9800 . no
C39 H39B 0.9800 . no
C39 H39C 0.9800 . no
C40 H40B 0.9800 . no
C40 H40A 0.9800 . no
C40 H40C 0.9800 . no
C15 C16 1.407(3) . no
C15 C20 1.399(3) . no
C15 B1 1.644(3) . yes
C16 C17 1.384(3) . no
C17 C18 1.381(3) . no
C18 C19 1.389(3) . no
C19 C20 1.393(3) . no
C21 C22 1.404(3) . no
C21 C26 1.401(3) . no
C21 B1 1.644(3) . yes
C22 C23 1.390(3) . no
C23 C24 1.386(3) . no
C24 C25 1.385(3) . no
C25 C26 1.388(3) . no
C27 C28 1.400(3) . no
C27 C32 1.402(3) . no
C27 B1 1.654(3) . yes
C28 C29 1.393(3) . no
C29 C30 1.387(3) . no
C30 C31 1.376(3) . no
C31 C32 1.390(3) . no
C33 C38 1.404(3) . no
C33 C34 1.407(3) . no
C33 B1 1.654(3) . yes
C34 C35 1.387(3) . no
C35 C36 1.381(3) . no
C36 C37 1.386(3) . no
C37 C38 1.396(3) . no
C16 H16 0.9500 . no
C17 H17 0.9500 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C20 H20 0.9500 . no
C22 H22 0.9500 . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C26 H26 0.9500 . no
C28 H28 0.9500 . no
C29 H29 0.9500 . no
C30 H30 0.9500 . no
C31 H31 0.9500 . no
C32 H32 0.9500 . no
C34 H34 0.9500 . no
C35 H35 0.9500 . no
C36 H36 0.9500 . no
C37 H37 0.9500 . no
C38 H38 0.9500 . no
C41 H41A 0.9800 . no
C41 H41B 0.9800 . no
C41 H41C 0.9800 . no
C42 H42A 0.9800 . no
C42 H42B 0.9800 . no
C42 H42C 0.9800 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O3 0.77(3) 1.98(2) 2.739(3) 167(2) yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Ag1 O2 S1 170.96(15) . . . no
C8 Ag1 O2 S1 -15.81(15) 2_656 . . no
O2 Ag1 C4 N1 137.81(18) . . . no
O2 Ag1 C4 N2 -38.8(2) . . . no
O2 Ag1 C8 N3 114.76(17) . 2_656 2_656 no
O2 Ag1 C8 N4 -73.14(18) . 2_656 2_656 no
C39 S1 O2 Ag1 -50.30(16) . . . no
C40 S1 O2 Ag1 52.11(16) . . . no
C4 N1 C2 C1 -92.4(2) . . . no
C4 N1 C2 C3 142.7(2) . . . no
C5 N1 C2 C1 83.4(3) . . . no
C5 N1 C2 C3 -41.6(3) . . . no
C2 N1 C4 Ag1 -0.2(3) . . . no
C2 N1 C4 N2 177.11(18) . . . no
C5 N1 C4 Ag1 -176.47(15) . . . no
C5 N1 C4 N2 0.8(2) . . . no
C2 N1 C5 C6 -177.2(2) . . . no
C4 N1 C5 C6 -1.1(3) . . . no
C6 N2 C4 Ag1 176.83(16) . . . no
C6 N2 C4 N1 -0.3(2) . . . no
C7 N2 C4 Ag1 -4.1(3) . . . no
C7 N2 C4 N1 178.81(18) . . . no
C4 N2 C6 C5 -0.4(3) . . . no
C7 N2 C6 C5 -179.4(2) . . . no
C4 N2 C7 N3 -112.6(2) . . . no
C4 N2 C7 C14 122.1(2) . . . no
C6 N2 C7 N3 66.3(3) . . . no
C6 N2 C7 C14 -58.9(3) . . . no
C8 N3 C7 N2 95.5(2) . . . no
C8 N3 C7 C14 -140.47(18) . . . no
C9 N3 C7 N2 -85.6(2) . . . no
C9 N3 C7 C14 38.4(3) . . . no
C7 N3 C8 N4 179.11(16) . . . no
C7 N3 C8 Ag1 5.6(3) . . 2_656 no
C9 N3 C8 N4 0.1(2) . . . no
C9 N3 C8 Ag1 -173.49(14) . . 2_656 no
C7 N3 C9 C10 -178.61(18) . . . no
C8 N3 C9 C10 0.4(2) . . . no
C10 N4 C8 N3 -0.5(2) . . . no
C10 N4 C8 Ag1 173.08(14) . . 2_656 no
C11 N4 C8 N3 -172.81(16) . . . no
C11 N4 C8 Ag1 0.8(3) . . 2_656 no
C8 N4 C10 C9 0.7(2) . . . no
C11 N4 C10 C9 172.73(18) . . . no
C8 N4 C11 C12 85.8(2) . . . no
C8 N4 C11 C13 -149.71(18) . . . no
C10 N4 C11 C12 -85.4(2) . . . no
C10 N4 C11 C13 39.1(3) . . . no
N1 C5 C6 N2 0.9(3) . . . no
N2 C7 C14 O1 178.04(17) . . . no
N3 C7 C14 O1 54.1(2) . . . no
N3 C9 C10 N4 -0.6(2) . . . no
C20 C15 C16 C17 0.7(3) . . . no
B1 C15 C16 C17 176.55(18) . . . no
C16 C15 C20 C19 -1.6(3) . . . no
B1 C15 C20 C19 -177.30(19) . . . no
C16 C15 B1 C21 32.0(2) . . . no
C16 C15 B1 C27 -90.1(2) . . . no
C16 C15 B1 C33 150.73(18) . . . no
C20 C15 B1 C21 -152.56(18) . . . no
C20 C15 B1 C27 85.4(2) . . . no
C20 C15 B1 C33 -33.8(3) . . . no
C15 C16 C17 C18 1.0(3) . . . no
C16 C17 C18 C19 -1.9(3) . . . no
C17 C18 C19 C20 1.0(3) . . . no
C18 C19 C20 C15 0.7(3) . . . no
C26 C21 C22 C23 -2.3(3) . . . no
B1 C21 C22 C23 -177.6(2) . . . no
C22 C21 C26 C25 1.4(3) . . . no
B1 C21 C26 C25 176.5(2) . . . no
C22 C21 B1 C15 83.4(2) . . . no
C22 C21 B1 C27 -157.39(19) . . . no
C22 C21 B1 C33 -39.2(3) . . . no
C26 C21 B1 C15 -91.4(2) . . . no
C26 C21 B1 C27 27.8(3) . . . no
C26 C21 B1 C33 146.0(2) . . . no
C21 C22 C23 C24 0.9(3) . . . no
C22 C23 C24 C25 1.5(3) . . . no
C23 C24 C25 C26 -2.4(3) . . . no
C24 C25 C26 C21 0.9(4) . . . no
C32 C27 C28 C29 -1.0(3) . . . no
B1 C27 C28 C29 176.39(19) . . . no
C28 C27 C32 C31 0.2(3) . . . no
B1 C27 C32 C31 -177.22(18) . . . no
C28 C27 B1 C15 156.64(18) . . . no
C28 C27 B1 C21 37.6(3) . . . no
C28 C27 B1 C33 -80.5(2) . . . no
C32 C27 B1 C15 -26.2(2) . . . no
C32 C27 B1 C21 -145.26(18) . . . no
C32 C27 B1 C33 96.7(2) . . . no
C27 C28 C29 C30 1.1(3) . . . no
C28 C29 C30 C31 -0.3(3) . . . no
C29 C30 C31 C32 -0.5(3) . . . no
C30 C31 C32 C27 0.6(3) . . . no
C38 C33 C34 C35 0.6(3) . . . no
B1 C33 C34 C35 175.6(2) . . . no
C34 C33 C38 C37 -1.3(3) . . . no
B1 C33 C38 C37 -176.18(19) . . . no
C34 C33 B1 C15 157.64(19) . . . no
C34 C33 B1 C21 -83.3(2) . . . no
C34 C33 B1 C27 38.1(2) . . . no
C38 C33 B1 C15 -27.8(3) . . . no
C38 C33 B1 C21 91.2(2) . . . no
C38 C33 B1 C27 -147.37(19) . . . no
C33 C34 C35 C36 0.8(3) . . . no
C34 C35 C36 C37 -1.7(3) . . . no
C35 C36 C37 C38 1.1(3) . . . no
C36 C37 C38 C33 0.5(3) . . . no
