#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:03:28 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710448.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_7710448
loop_
_publ_author_name
'Varna, Despoina'
'Geromichalou, Elena'
'Hatzidimitriou, Antonios G.'
'Papi, Rigini'
'Psomas, George'
'Dalezis, Panagiotis'
'Aslanidis, Paraskevas'
'Choli-Papadopoulou, Theodora'
'Trafalis, Dimitrios T.'
'Angaridis, Panagiotis A.'
_publ_section_title
;
 Silver(I) complexes bearing heterocyclic thioamide ligands with
 NH₂ and CF₃ substituents: effect of ligand group
 substitution on antibacterial and anticancer properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9412
_journal_page_last               9431
_journal_paper_doi               10.1039/d2dt00793b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C78 H66 Ag2 Cl4 N6 O3 P4 S4'
_chemical_formula_sum            'C78 H66 Ag2 Cl4 N6 O3 P4 S4'
_chemical_formula_weight         1745.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.182(5)
_cell_angle_beta                 99.351(5)
_cell_angle_gamma                118.341(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2769(9)
_cell_length_b                   13.8823(11)
_cell_length_c                   14.9385(18)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2137.6(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42025
_diffrn_reflns_theta_full        25.170
_diffrn_reflns_theta_max         25.948
_diffrn_reflns_theta_min         1.545
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0009959
_refine_ls_shift/su_mean         0.0000172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0785
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6132
_reflns_number_total             8270
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.32
_oxford_diffrn_Wilson_scale      114.54
_oxford_refine_ls_r_factor_ref   0.0396
_oxford_refine_ls_scale          0.16552(5)
_oxford_reflns_number_all        8232
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d2dt00793b2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7710446--7710449.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7710448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.48734(3) 0.44086(3) 0.58887(3) 0.0455 1.0000 Uani . . . . . .
P1 P 0.64332(9) 0.49466(10) 0.74504(8) 0.0435 1.0000 Uani . . . . . .
P2 P 0.28307(9) 0.25799(9) 0.55523(8) 0.0419 1.0000 Uani . . . . . .
S1 S 0.49206(9) 0.62847(9) 0.58780(8) 0.0455 1.0000 Uani . . . . . .
S2 S 0.33604(10) 0.71940(11) 0.54851(10) 0.0569 1.0000 Uani . . . . . .
N1 N 0.2558(3) 0.5231(3) 0.5662(3) 0.0545 1.0000 Uani . . . . . .
N2 N 0.1551(3) 0.5355(3) 0.5479(3) 0.0581 1.0000 Uani . . . . . .
N3 N 0.1061(3) 0.6671(4) 0.5247(3) 0.0643 1.0000 Uani . . . . . .
Cl1 Cl 0.3805(5) -0.0726(5) 0.2275(4) 0.1607(19) 0.5000 Uiso . . . . . .
Cl2 Cl 0.1883(5) -0.0743(5) 0.1708(4) 0.1589(18) 0.5000 Uiso . . . . . .
Cl3 Cl 0.6777(8) 0.0796(8) 0.1132(7) 0.115(2) 0.2500 Uiso . . . . 1 .
Cl4 Cl 0.6175(8) 0.2394(8) 0.1061(7) 0.112(2) 0.2500 Uiso . . . . 1 .
Cl5 Cl 0.6129(8) 0.2588(8) 0.1686(7) 0.111(2) 0.2500 Uiso . . . . 1 .
Cl6 Cl 0.6447(7) 0.0810(7) 0.1719(6) 0.109(2) 0.2500 Uiso . . . . 1 .
C1 C 0.3573(4) 0.6105(4) 0.5679(3) 0.0499 1.0000 Uani . . . . . .
C2 C 0.1882(4) 0.6358(4) 0.5409(4) 0.0573 1.0000 Uani . . . . . .
C3 C 0.7201(4) 0.6507(4) 0.8462(3) 0.0492 1.0000 Uani . . . . . .
C4 C 0.6543(4) 0.7039(4) 0.8478(3) 0.0547 1.0000 Uani . . . . . .
C5 C 0.7089(5) 0.8237(4) 0.9215(4) 0.0613 1.0000 Uani . . . . . .
C6 C 0.8258(4) 0.8848(4) 0.9917(4) 0.0631 1.0000 Uani . . . . . .
C7 C 0.8916(4) 0.8333(4) 0.9918(3) 0.0620 1.0000 Uani . . . . . .
C8 C 0.8377(4) 0.7131(4) 0.9183(3) 0.0559 1.0000 Uani . . . . . .
C9 C 0.7693(4) 0.4822(4) 0.7399(3) 0.0512 1.0000 Uani . . . . . .
C10 C 0.8437(4) 0.5433(4) 0.6957(4) 0.0592 1.0000 Uani . . . . . .
C11 C 0.9489(4) 0.5461(5) 0.6924(4) 0.0666 1.0000 Uani . . . . . .
C12 C 0.9745(4) 0.4738(5) 0.7242(4) 0.0685 1.0000 Uani . . . . . .
C13 C 0.9051(4) 0.4140(4) 0.7709(4) 0.0648 1.0000 Uani . . . . . .
C14 C 0.8038(4) 0.4193(4) 0.7762(4) 0.0594 1.0000 Uani . . . . . .
C15 C 0.5700(4) 0.3978(4) 0.8053(3) 0.0459 1.0000 Uani . . . . . .
C16 C 0.5812(4) 0.4424(4) 0.9058(3) 0.0520 1.0000 Uani . . . . . .
C17 C 0.5125(4) 0.3627(4) 0.9427(3) 0.0562 1.0000 Uani . . . . . .
C18 C 0.4366(4) 0.2383(4) 0.8800(3) 0.0556 1.0000 Uani . . . . . .
C19 C 0.4264(4) 0.1922(4) 0.7798(3) 0.0510 1.0000 Uani . . . . . .
C20 C 0.4924(3) 0.2739(4) 0.7421(3) 0.0436 1.0000 Uani . . . . . .
C21 C 0.3813(3) 0.1209(3) 0.5696(3) 0.0431 1.0000 Uani . . . . . .
C22 C 0.3870(4) 0.0197(4) 0.5408(3) 0.0522 1.0000 Uani . . . . . .
C23 C 0.2860(4) -0.0912(4) 0.4628(3) 0.0517 1.0000 Uani . . . . . .
C24 C 0.1843(4) -0.0968(4) 0.4175(3) 0.0505 1.0000 Uani . . . . . .
C25 C 0.1794(4) 0.0046(4) 0.4476(3) 0.0478 1.0000 Uani . . . . . .
C26 C 0.2797(3) 0.1181(3) 0.5233(3) 0.0420 1.0000 Uani . . . . . .
C27 C 0.2283(3) 0.2737(4) 0.6587(3) 0.0435 1.0000 Uani . . . . . .
C28 C 0.2562(4) 0.3873(4) 0.7186(3) 0.0520 1.0000 Uani . . . . . .
C29 C 0.2172(4) 0.4056(4) 0.8003(3) 0.0560 1.0000 Uani . . . . . .
C30 C 0.1553(4) 0.3123(4) 0.8240(3) 0.0549 1.0000 Uani . . . . . .
C31 C 0.1260(4) 0.1979(4) 0.7641(3) 0.0535 1.0000 Uani . . . . . .
C32 C 0.1641(4) 0.1799(4) 0.6836(3) 0.0494 1.0000 Uani . . . . . .
C33 C 0.1551(3) 0.2083(3) 0.4459(3) 0.0440 1.0000 Uani . . . . . .
C34 C 0.0413(4) 0.1796(4) 0.4470(3) 0.0498 1.0000 Uani . . . . . .
C35 C -0.0522(4) 0.1401(4) 0.3596(3) 0.0557 1.0000 Uani . . . . . .
C36 C -0.0326(4) 0.1269(4) 0.2701(3) 0.0561 1.0000 Uani . . . . . .
C37 C 0.0808(4) 0.1549(4) 0.2676(3) 0.0539 1.0000 Uani . . . . . .
C38 C 0.1737(4) 0.1940(4) 0.3547(3) 0.0517 1.0000 Uani . . . . . .
C39 C 0.3295(11) 0.0102(11) 0.2459(9) 0.0881 0.5000 Uiso . . . . . .
C40 C 0.7060(11) 0.2166(11) 0.1808(9) 0.0851 0.5000 Uiso . . . . 1 .
O1 O 0.4859(2) 0.2310(2) 0.6447(2) 0.0459 1.0000 Uani . . . . . .
O2 O 0.1680(8) -0.2778(8) 0.0354(7) 0.1018 0.5000 Uiso . . . . . .
H21 H 0.2380 -0.2313 0.0843 0.1222 0.5000 Uiso R . . . . .
H22 H 0.1410 -0.2248 0.0573 0.1222 0.5000 Uiso R . . . . .
H31 H 0.0309 0.6180 0.5143 0.0579 1.0000 Uiso R . . . . .
H32 H 0.1300 0.7351 0.5233 0.0579 1.0000 Uiso R . . . . .
H41 H 0.5753 0.6629 0.8044 0.0561 1.0000 Uiso R . . . . .
H51 H 0.6661 0.8619 0.9227 0.0569 1.0000 Uiso R . . . . .
H61 H 0.8628 0.9658 1.0436 0.0581 1.0000 Uiso R . . . . .
H71 H 0.9712 0.8763 1.0403 0.0571 1.0000 Uiso R . . . . .
H81 H 0.8821 0.6771 0.9176 0.0560 1.0000 Uiso R . . . . .
H101 H 0.8227 0.5861 0.6666 0.0576 1.0000 Uiso R . . . . .
H111 H 1.0074 0.6017 0.6719 0.0579 1.0000 Uiso R . . . . .
H121 H 1.0371 0.4622 0.7070 0.0590 1.0000 Uiso R . . . . .
H131 H 0.9296 0.3756 0.8056 0.0579 1.0000 Uiso R . . . . .
H141 H 0.7600 0.3819 0.8108 0.0575 1.0000 Uiso R . . . . .
H161 H 0.6313 0.5246 0.9479 0.0567 1.0000 Uiso R . . . . .
H171 H 0.5192 0.3953 1.0098 0.0575 1.0000 Uiso R . . . . .
H181 H 0.3884 0.1832 0.9044 0.0568 1.0000 Uiso R . . . . .
H191 H 0.3757 0.1103 0.7389 0.0564 1.0000 Uiso R . . . . .
H221 H 0.4572 0.0276 0.5757 0.0558 1.0000 Uiso R . . . . .
H231 H 0.2901 -0.1579 0.4422 0.0560 1.0000 Uiso R . . . . .
H241 H 0.1164 -0.1704 0.3665 0.0554 1.0000 Uiso R . . . . .
H251 H 0.1080 -0.0018 0.4184 0.0556 1.0000 Uiso R . . . . .
H281 H 0.2988 0.4526 0.7035 0.0558 1.0000 Uiso R . . . . .
H291 H 0.2370 0.4832 0.8392 0.0564 1.0000 Uiso R . . . . .
H301 H 0.1286 0.3246 0.8782 0.0563 1.0000 Uiso R . . . . .
H311 H 0.0833 0.1327 0.7800 0.0566 1.0000 Uiso R . . . . .
H321 H 0.1477 0.1052 0.6448 0.0554 1.0000 Uiso R . . . . .
H341 H 0.0288 0.1923 0.5082 0.0564 1.0000 Uiso R . . . . .
H351 H -0.1306 0.1208 0.3611 0.0564 1.0000 Uiso R . . . . .
H361 H -0.0961 0.0992 0.2128 0.0566 1.0000 Uiso R . . . . .
H371 H 0.0953 0.1448 0.2078 0.0564 1.0000 Uiso R . . . . .
H381 H 0.2505 0.2129 0.3519 0.0562 1.0000 Uiso R . . . . .
H391 H 0.3349 0.0412 0.3144 0.1058 0.5000 Uiso R . . . . .
H392 H 0.3775 0.0773 0.2312 0.1060 0.5000 Uiso R . . . . .
H401 H 0.7063 0.2358 0.2477 0.1021 0.5000 Uiso R . . . 1 .
H402 H 0.7858 0.2710 0.1835 0.1021 0.5000 Uiso R . . . 1 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 2_666 Ag1 . S1 2_666 47.02(3) yes
Ag1 2_666 Ag1 . P1 . 131.82(3) yes
S1 2_666 Ag1 . P1 . 121.10(4) yes
Ag1 2_666 Ag1 . P2 . 118.61(3) yes
S1 2_666 Ag1 . P2 . 101.10(4) yes
P1 . Ag1 . P2 . 109.39(4) yes
Ag1 2_666 Ag1 . S1 . 47.98(3) yes
S1 2_666 Ag1 . S1 . 95.00(3) yes
P1 . Ag1 . S1 . 112.54(4) yes
P2 . Ag1 . S1 . 117.16(4) yes
Ag1 . P1 . C3 . 115.18(14) yes
Ag1 . P1 . C9 . 121.05(16) yes
C3 . P1 . C9 . 102.2(2) yes
Ag1 . P1 . C15 . 110.34(13) yes
C3 . P1 . C15 . 103.37(19) yes
C9 . P1 . C15 . 102.7(2) yes
Ag1 . P2 . C26 . 113.72(13) yes
Ag1 . P2 . C27 . 115.15(13) yes
C26 . P2 . C27 . 105.29(18) yes
Ag1 . P2 . C33 . 115.78(13) yes
C26 . P2 . C33 . 100.81(18) yes
C27 . P2 . C33 . 104.49(18) yes
Ag1 2_666 S1 . Ag1 . 85.00(3) yes
Ag1 2_666 S1 . C1 . 107.52(16) yes
Ag1 . S1 . C1 . 113.63(16) yes
C1 . S2 . C2 . 88.8(2) yes
N2 . N1 . C1 . 114.6(4) yes
N1 . N2 . C2 . 110.7(4) yes
C2 . N3 . H31 . 120.3 no
C2 . N3 . H32 . 119.7 no
H31 . N3 . H32 . 120.0 no
Cl2 . Cl1 . C39 . 37.1(5) yes
Cl1 . Cl2 . C39 . 36.2(5) yes
S2 . C1 . S1 . 120.8(2) yes
S2 . C1 . N1 . 110.5(3) yes
S1 . C1 . N1 . 128.7(4) yes
N3 . C2 . S2 . 123.9(4) yes
N3 . C2 . N2 . 120.6(4) yes
S2 . C2 . N2 . 115.4(3) yes
P1 . C3 . C4 . 116.4(3) yes
P1 . C3 . C8 . 122.5(4) yes
C4 . C3 . C8 . 121.1(4) yes
C3 . C4 . C5 . 119.1(4) yes
C3 . C4 . H41 . 122.6 no
C5 . C4 . H41 . 118.2 no
C4 . C5 . C6 . 119.1(5) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 122.5(5) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 117.9 no
C6 . C7 . C8 . 118.9(5) yes
C6 . C7 . H71 . 121.3 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C3 . 119.2(5) yes
C7 . C8 . H81 . 119.6 no
C3 . C8 . H81 . 121.2 no
P1 . C9 . C10 . 117.8(4) yes
P1 . C9 . C14 . 127.6(4) yes
C10 . C9 . C14 . 114.7(4) yes
C9 . C10 . C11 . 123.0(5) yes
C9 . C10 . H101 . 118.7 no
C11 . C10 . H101 . 118.3 no
C10 . C11 . C12 . 119.5(5) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 119.5 no
C11 . C12 . C13 . 119.1(5) yes
C11 . C12 . H121 . 118.2 no
C13 . C12 . H121 . 122.5 no
C12 . C13 . C14 . 118.3(5) yes
C12 . C13 . H131 . 121.4 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C9 . 124.9(5) yes
C13 . C14 . H141 . 117.5 no
C9 . C14 . H141 . 117.5 no
P1 . C15 . C16 . 124.1(3) yes
P1 . C15 . C20 . 115.9(3) yes
C16 . C15 . C20 . 119.8(4) yes
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 121.4 no
C17 . C18 . C19 . 120.3(4) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.3(4) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 121.0 no
C19 . C20 . C15 . 120.3(4) yes
C19 . C20 . O1 . 120.5(4) yes
C15 . C20 . O1 . 119.1(4) yes
C22 . C21 . C26 . 123.0(4) yes
C22 . C21 . O1 . 117.2(4) yes
C26 . C21 . O1 . 119.7(4) yes
C21 . C22 . C23 . 118.9(4) yes
C21 . C22 . H221 . 118.6 no
C23 . C22 . H221 . 122.5 no
C22 . C23 . C24 . 119.2(4) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 121.6 no
C23 . C24 . C25 . 121.3(4) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 119.0 no
C24 . C25 . C26 . 121.3(4) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 118.6 no
P2 . C26 . C25 . 122.4(3) yes
P2 . C26 . C21 . 121.2(3) yes
C25 . C26 . C21 . 116.2(4) yes
P2 . C27 . C28 . 117.8(3) yes
P2 . C27 . C32 . 124.3(3) yes
C28 . C27 . C32 . 117.9(4) yes
C27 . C28 . C29 . 120.5(4) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 120.5(4) yes
C28 . C29 . H291 . 118.6 no
C30 . C29 . H291 . 120.9 no
C29 . C30 . C31 . 119.5(4) yes
C29 . C30 . H301 . 120.3 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 119.9(4) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 119.9 no
C27 . C32 . C31 . 121.6(4) yes
C27 . C32 . H321 . 117.7 no
C31 . C32 . H321 . 120.7 no
P2 . C33 . C34 . 124.2(3) yes
P2 . C33 . C38 . 117.1(3) yes
C34 . C33 . C38 . 118.6(4) yes
C33 . C34 . C35 . 120.5(4) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.3(4) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 119.9(4) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 121.2 no
C36 . C37 . C38 . 119.7(4) yes
C36 . C37 . H371 . 121.2 no
C38 . C37 . H371 . 119.0 no
C33 . C38 . C37 . 120.9(4) yes
C33 . C38 . H381 . 120.3 no
C37 . C38 . H381 . 118.7 no
Cl2 . C39 . Cl1 . 106.8(8) yes
Cl2 . C39 . H391 . 109.7 no
Cl1 . C39 . H391 . 110.9 no
Cl2 . C39 . H392 . 111.3 no
Cl1 . C39 . H392 . 108.4 no
H391 . C39 . H392 . 109.7 no
Cl4 . C40 . Cl3 . 107.8(8) yes
Cl4 . C40 . Cl5 . 31.8(4) yes
Cl3 . C40 . Cl5 . 127.1(8) yes
Cl4 . C40 . Cl6 . 117.0(8) yes
Cl3 . C40 . Cl6 . 37.0(4) yes
Cl5 . C40 . Cl6 . 114.8(8) yes
Cl4 . C40 . H401 . 115.9 no
Cl3 . C40 . H401 . 117.4 no
Cl5 . C40 . H401 . 84.1 no
Cl6 . C40 . H401 . 82.5 no
Cl4 . C40 . H402 . 101.8 no
Cl3 . C40 . H402 . 102.6 no
Cl5 . C40 . H402 . 115.2 no
Cl6 . C40 . H402 . 129.4 no
H401 . C40 . H402 . 109.5 no
C21 . O1 . C20 . 120.6(3) yes
H21 . O2 . H22 . 95.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . Ag1 2_666 3.5137(7) yes
Ag1 . S1 2_666 2.6203(11) yes
Ag1 . P1 . 2.4826(11) yes
Ag1 . P2 . 2.5054(10) yes
Ag1 . S1 . 2.5803(11) yes
P1 . C3 . 1.837(4) yes
P1 . C9 . 1.773(4) yes
P1 . C15 . 1.833(4) yes
P2 . C26 . 1.826(4) yes
P2 . C27 . 1.808(4) yes
P2 . C33 . 1.821(4) yes
S1 . C1 . 1.647(4) yes
S2 . C1 . 1.760(5) yes
S2 . C2 . 1.701(4) yes
N1 . N2 . 1.421(5) yes
N1 . C1 . 1.307(5) yes
N2 . C2 . 1.292(6) yes
N3 . C2 . 1.366(6) yes
N3 . H31 . 0.850 no
N3 . H32 . 0.850 no
Cl1 . Cl2 . 2.541(8) yes
Cl1 . C39 . 1.567(12) yes
Cl2 . C39 . 1.599(12) yes
Cl3 . C40 . 1.666(14) yes
Cl4 . C40 . 1.695(14) yes
Cl5 . C40 . 1.608(13) yes
Cl6 . C40 . 1.605(13) yes
C3 . C4 . 1.385(6) yes
C3 . C8 . 1.391(6) yes
C4 . C5 . 1.399(6) yes
C4 . H41 . 0.909 no
C5 . C6 . 1.376(6) yes
C5 . H51 . 0.943 no
C6 . C7 . 1.366(7) yes
C6 . H61 . 0.956 no
C7 . C8 . 1.404(6) yes
C7 . H71 . 0.939 no
C8 . H81 . 0.936 no
C9 . C10 . 1.378(6) yes
C9 . C14 . 1.363(6) yes
C10 . C11 . 1.388(6) yes
C10 . H101 . 0.948 no
C11 . C12 . 1.384(7) yes
C11 . H111 . 0.974 no
C12 . C13 . 1.368(7) yes
C12 . H121 . 0.977 no
C13 . C14 . 1.395(6) yes
C13 . H131 . 0.970 no
C14 . H141 . 0.924 no
C15 . C16 . 1.386(6) yes
C15 . C20 . 1.378(5) yes
C16 . C17 . 1.395(6) yes
C16 . H161 . 0.914 no
C17 . C18 . 1.381(6) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.387(6) yes
C18 . H181 . 0.955 no
C19 . C20 . 1.410(5) yes
C19 . H191 . 0.909 no
C20 . O1 . 1.359(5) yes
C21 . C22 . 1.377(6) yes
C21 . C26 . 1.389(5) yes
C21 . O1 . 1.390(4) yes
C22 . C23 . 1.393(6) yes
C22 . H221 . 0.928 no
C23 . C24 . 1.362(6) yes
C23 . H231 . 0.912 no
C24 . C25 . 1.376(6) yes
C24 . H241 . 0.924 no
C25 . C26 . 1.393(5) yes
C25 . H251 . 0.926 no
C27 . C28 . 1.371(6) yes
C27 . C32 . 1.384(5) yes
C28 . C29 . 1.400(6) yes
C28 . H281 . 0.936 no
C29 . C30 . 1.360(6) yes
C29 . H291 . 0.926 no
C30 . C31 . 1.374(6) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.377(6) yes
C31 . H311 . 0.941 no
C32 . H321 . 0.910 no
C33 . C34 . 1.372(5) yes
C33 . C38 . 1.394(6) yes
C34 . C35 . 1.387(6) yes
C34 . H341 . 0.933 no
C35 . C36 . 1.377(6) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.375(6) yes
C36 . H361 . 0.919 no
C37 . C38 . 1.382(6) yes
C37 . H371 . 0.925 no
C38 . H381 . 0.936 no
C39 . H391 . 0.954 no
C39 . H392 . 0.965 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
O2 . H21 . 0.855 no
O2 . H22 . 0.957 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N3 . H31 . N2 2_566 164 0.85 2.13 2.953(8) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 -2 6 x .
-1 2 3 x .
-3 -3 5 x .
-4 -2 6 x .
-1 2 2 x .
0 2 1 x .
