#------------------------------------------------------------------------------
#$Date: 2022-02-05 19:05:44 +0200 (Sat, 05 Feb 2022) $
#$Revision: 272803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566318.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_1566318
loop_
_publ_author_name
'Oladipo, Segun D.'
'Omondi, Bernard'
_publ_section_title
;
 N,N′-Diarylformamidine Dithiocarbamate Ag(I) Cluster and
 Coordination Polymer
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1327
_journal_paper_doi               10.3390/M1327
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C40 H46 Ag2 N4 S4'
_chemical_formula_sum            'C40 H46 Ag2 N4 S4'
_chemical_formula_weight         926.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                77.7000(10)
_cell_angle_beta                 87.359(2)
_cell_angle_gamma                83.158(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1650(5)
_cell_length_b                   15.5778(9)
_cell_length_c                   16.2365(10)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.69
_cell_volume                     2002.9(2)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16344
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.655
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0418
_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)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6302
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            s9.cif
_cod_data_source_block           18zs_boo_so10_0m
_cod_database_code               1566318
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.696
_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. Rigid bond restraints
 Ag2, S3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, S2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C35(H35), C25(H25), C3(H3), C30(H30), C33(H33), C16(H16),
 C5(H5), C23(H23)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C),
 C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C)
;
_olex2_diffrn_ambient_temperature_device 'an Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.97408(4) 0.05297(2) 0.41635(2) 0.03269(10) Uani 1 1 d . . . . .
Ag2 Ag 0.33422(4) 0.01552(2) 0.47117(2) 0.04038(11) Uani 1 1 d . U . . .
S3 S 1.14597(12) 0.16219(6) 0.45204(6) 0.0288(2) Uani 1 1 d . U . . .
S2 S 0.66613(14) 0.11199(7) 0.40813(6) 0.0418(3) Uani 1 1 d . U . . .
S1 S 0.44516(15) 0.01908(8) 0.32312(6) 0.0441(3) Uani 1 1 d . . . . .
N4 N 1.0377(4) 0.32659(19) 0.68030(18) 0.0277(7) Uani 1 1 d . . . . .
N3 N 1.0889(3) 0.24313(18) 0.57844(17) 0.0235(6) Uani 1 1 d . . . . .
N1 N 0.6423(5) 0.1638(2) 0.0954(2) 0.0402(8) Uani 1 1 d . . . . .
C34 C 0.9992(7) 0.3107(3) 0.2395(3) 0.0508(12) Uani 1 1 d . . . . .
C7 C 1.2415(6) 0.4087(3) 0.7626(3) 0.0453(11) Uani 1 1 d . . . . .
H7A H 1.322623 0.356979 0.762435 0.068 Uiso 1 1 calc GR . . . .
H7B H 1.285118 0.448474 0.793244 0.068 Uiso 1 1 calc GR . . . .
H7C H 1.219321 0.439812 0.704363 0.068 Uiso 1 1 calc GR . . . .
C10 C 1.0384(4) 0.2535(2) 0.6601(2) 0.0260(8) Uani 1 1 d . . . . .
H10 H 1.004520 0.204617 0.700119 0.031 Uiso 1 1 calc R . . . .
C2 C 1.0855(5) 0.3793(2) 0.8045(2) 0.0361(9) Uani 1 1 d . . . . .
C14 C 1.1467(5) 0.4487(2) 0.4216(2) 0.0315(8) Uani 1 1 d . . . . .
H14 H 1.081443 0.495904 0.386729 0.038 Uiso 1 1 calc R . . . .
C17 C 1.3395(5) 0.3117(2) 0.5260(2) 0.0295(8) Uani 1 1 d . . . . .
C40 C 0.5902(5) 0.0879(3) 0.3201(2) 0.0379(9) Uani 1 1 d . U . . .
N2 N 0.6527(4) 0.1321(2) 0.24244(19) 0.0377(8) Uani 1 1 d . . . . .
C11 C 1.0615(4) 0.1698(2) 0.5498(2) 0.0259(7) Uani 1 1 d . . . . .
C13 C 1.0689(4) 0.3810(2) 0.4729(2) 0.0254(7) Uani 1 1 d . . . . .
C18 C 0.8840(5) 0.3790(3) 0.4702(2) 0.0324(8) Uani 1 1 d . . . . .
H18A H 0.833060 0.435942 0.438708 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.837909 0.367795 0.527776 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.861555 0.331795 0.442257 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.8333(8) 0.3348(3) 0.2484(3) 0.0574(14) Uani 1 1 d . . . . .
H35 H 0.797872 0.393745 0.253697 0.069 Uiso 1 1 calc R . . . .
C1 C 0.9861(5) 0.3345(2) 0.7640(2) 0.0320(8) Uani 1 1 d . . . . .
C12 C 1.1681(4) 0.3141(2) 0.5237(2) 0.0236(7) Uani 1 1 d . . . . .
C25 C 0.5432(6) 0.0902(3) -0.0968(2) 0.0416(10) Uani 1 1 d . . . . .
H25 H 0.591976 0.052453 -0.132166 0.050 Uiso 1 1 calc R . . . .
C15 C 1.3157(5) 0.4488(2) 0.4200(2) 0.0341(9) Uani 1 1 d . . . . .
C3 C 1.0366(6) 0.3940(3) 0.8843(3) 0.0473(11) Uani 1 1 d . . . . .
H3 H 1.102697 0.425188 0.911764 0.057 Uiso 1 1 calc R . . . .
C30 C 0.5869(5) 0.1243(3) 0.1656(2) 0.0387(10) Uani 1 1 d . . . . .
H30 H 0.499553 0.088765 0.166720 0.046 Uiso 1 1 calc R . . . .
C26 C 0.6325(5) 0.1011(3) -0.0290(3) 0.0393(10) Uani 1 1 d . . . . .
C9 C 0.7269(6) 0.2573(3) 0.7625(3) 0.0512(12) Uani 1 1 d . . . . .
H9A H 0.725290 0.281427 0.701614 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.615343 0.265919 0.786535 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.765534 0.193988 0.772949 0.077 Uiso 1 1 calc GR . . . .
C33 C 1.0509(6) 0.2242(3) 0.2290(3) 0.0494(11) Uani 1 1 d . . . . .
H33 H 1.165518 0.205909 0.223837 0.059 Uiso 1 1 calc R . . . .
C16 C 1.4087(5) 0.3806(3) 0.4723(2) 0.0334(9) Uani 1 1 d . . . . .
H16 H 1.525072 0.380892 0.471626 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8407(6) 0.3040(3) 0.8028(3) 0.0410(10) Uani 1 1 d . . . . .
C31 C 0.7722(6) 0.1928(3) 0.2391(2) 0.0408(10) Uani 1 1 d . . . . .
C21 C 0.5586(6) 0.1538(3) 0.0241(2) 0.0399(10) Uani 1 1 d . . . . .
C20 C 1.4418(5) 0.2388(3) 0.5813(3) 0.0394(10) Uani 1 1 d . . . . .
H20A H 1.422934 0.243759 0.640206 0.059 Uiso 1 1 calc GR . . . .
H20B H 1.558593 0.242576 0.565985 0.059 Uiso 1 1 calc GR . . . .
H20C H 1.411332 0.181850 0.574152 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.9934(6) 0.0763(3) 0.2062(3) 0.0445(10) Uani 1 1 d . . . . .
H37A H 0.996818 0.081297 0.144970 0.067 Uiso 1 1 calc GR . . . .
H37B H 0.915894 0.034425 0.232132 0.067 Uiso 1 1 calc GR . . . .
H37C H 1.103736 0.055099 0.228609 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.7988(6) 0.3207(3) 0.8834(3) 0.0495(12) Uani 1 1 d . . . . .
H5 H 0.700272 0.301043 0.910457 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3863(6) 0.1327(3) -0.1140(3) 0.0428(10) Uani 1 1 d . . . . .
C19 C 1.3958(6) 0.5214(3) 0.3614(3) 0.0494(12) Uani 1 1 d . . . . .
H19A H 1.312060 0.559782 0.325211 0.074 Uiso 1 1 calc GR . . . .
H19B H 1.480209 0.495265 0.326344 0.074 Uiso 1 1 calc GR . . . .
H19C H 1.447177 0.556245 0.394548 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.8042(6) 0.0564(3) -0.0141(3) 0.0538(12) Uani 1 1 d . . . . .
H27A H 0.806235 0.012001 0.038733 0.081 Uiso 1 1 calc GR . . . .
H27B H 0.878338 0.100418 -0.010349 0.081 Uiso 1 1 calc GR . . . .
H27C H 0.840494 0.027556 -0.060895 0.081 Uiso 1 1 calc GR . . . .
C4 C 0.8945(7) 0.3643(3) 0.9247(3) 0.0533(13) Uani 1 1 d . . . . .
C29 C 0.2920(7) 0.1209(3) -0.1876(3) 0.0552(12) Uani 1 1 d . . . . .
H29A H 0.263559 0.178562 -0.225025 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.190687 0.094625 -0.166957 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.360204 0.081863 -0.218758 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.4028(6) 0.2012(3) 0.0047(3) 0.0532(12) Uani 1 1 d . . . . .
C39 C 0.5375(7) 0.3079(3) 0.2613(3) 0.0629(15) Uani 1 1 d . . . . .
H39A H 0.506568 0.293222 0.321250 0.094 Uiso 1 1 calc GR . . . .
H39B H 0.471489 0.277943 0.229569 0.094 Uiso 1 1 calc GR . . . .
H39C H 0.517025 0.371963 0.240477 0.094 Uiso 1 1 calc GR . . . .
C23 C 0.3208(6) 0.1884(3) -0.0635(3) 0.0540(13) Uani 1 1 d . . . . .
H23 H 0.214514 0.219530 -0.075712 0.065 Uiso 1 1 calc R . . . .
C36 C 0.7154(7) 0.2783(3) 0.2499(2) 0.0494(12) Uani 1 1 d . . . . .
C38 C 1.1213(8) 0.3738(4) 0.2384(4) 0.0695(16) Uani 1 1 d . . . . .
H38A H 1.063562 0.432254 0.240188 0.104 Uiso 1 1 calc GR . . . .
H38B H 1.189520 0.377452 0.186824 0.104 Uiso 1 1 calc GR . . . .
H38C H 1.191682 0.353437 0.287663 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.8443(8) 0.3805(4) 1.0123(3) 0.0753(18) Uani 1 1 d . . . . .
H8A H 0.939432 0.395835 1.038584 0.113 Uiso 1 1 calc GR . . . .
H8B H 0.806011 0.326885 1.047120 0.113 Uiso 1 1 calc GR . . . .
H8C H 0.755219 0.429285 1.007410 0.113 Uiso 1 1 calc GR . . . .
C32 C 0.9383(6) 0.1649(3) 0.2259(2) 0.0425(10) Uani 1 1 d . . . . .
S4 S 0.93849(13) 0.09767(6) 0.60837(6) 0.0343(2) Uani 1 1 d . . . . .
C42 C 0.277(4) 0.231(3) 0.0646(18) 0.099(10) Uani 0.31(3) 1 d . U P A 1
H42A H 0.256147 0.180610 0.110112 0.149 Uiso 0.31(3) 1 calc GR . P A 1
H42B H 0.174206 0.254587 0.034835 0.149 Uiso 0.31(3) 1 calc GR . P A 1
H42C H 0.317013 0.276980 0.088516 0.149 Uiso 0.31(3) 1 calc GR . P A 1
C41 C 0.3363(13) 0.2745(7) 0.0525(5) 0.046(3) Uani 0.69(3) 1 d . . P A 2
H41A H 0.314089 0.247743 0.111638 0.069 Uiso 0.69(3) 1 calc GR . P A 2
H41B H 0.234007 0.305998 0.026711 0.069 Uiso 0.69(3) 1 calc GR . P A 2
H41C H 0.418505 0.316080 0.049347 0.069 Uiso 0.69(3) 1 calc GR . P A 2
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'
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
Ag1 Ag1 Ag2 64.864(12) 2_756 1_655 ?
Ag1 Ag1 Ag2 60.317(12) 2_756 2_656 ?
Ag2 Ag1 Ag2 125.181(11) 1_655 2_656 ?
S3 Ag1 Ag1 88.90(2) . 2_756 ?
S3 Ag1 Ag2 53.75(2) . 1_655 ?
S3 Ag1 Ag2 123.38(2) . 2_656 ?
S3 Ag1 S2 111.97(4) . . ?
S2 Ag1 Ag1 106.79(3) . 2_756 ?
S2 Ag1 Ag2 49.43(2) . 2_656 ?
S2 Ag1 Ag2 161.71(3) . 1_655 ?
S4 Ag1 Ag1 76.33(3) 2_756 2_756 ?
S4 Ag1 Ag2 76.16(3) 2_756 1_655 ?
S4 Ag1 Ag2 90.93(2) 2_756 2_656 ?
S4 Ag1 S3 129.07(4) 2_756 . ?
S4 Ag1 S2 118.95(4) 2_756 . ?
Ag1 Ag2 Ag1 54.818(11) 1_455 2_656 ?
Ag2 Ag2 Ag1 123.744(16) 2_656 2_656 ?
Ag2 Ag2 Ag1 177.309(18) 2_656 1_455 ?
S3 Ag2 Ag1 81.29(2) 1_455 2_656 ?
S3 Ag2 Ag1 51.87(2) 1_455 1_455 ?
S3 Ag2 Ag2 126.37(3) 1_455 2_656 ?
S2 Ag2 Ag1 104.07(3) 2_656 1_455 ?
S2 Ag2 Ag1 52.10(3) 2_656 2_656 ?
S2 Ag2 Ag2 75.31(3) 2_656 2_656 ?
S2 Ag2 S3 127.12(3) 2_656 1_455 ?
S2 Ag2 S1 128.85(4) 2_656 . ?
S1 Ag2 Ag1 93.48(3) . 1_455 ?
S1 Ag2 Ag1 137.53(3) . 2_656 ?
S1 Ag2 Ag2 88.90(3) . 2_656 ?
S1 Ag2 S3 101.58(3) . 1_455 ?
Ag1 S3 Ag2 74.38(3) . 1_655 ?
C11 S3 Ag1 99.46(12) . . ?
C11 S3 Ag2 106.99(12) . 1_655 ?
Ag2 S2 Ag1 78.47(3) 2_656 . ?
C40 S2 Ag1 107.83(14) . . ?
C40 S2 Ag2 110.94(15) . 2_656 ?
C40 S1 Ag2 99.38(14) . . ?
C10 N4 C1 118.9(3) . . ?
C10 N3 C12 118.2(3) . . ?
C11 N3 C10 121.4(3) . . ?
C11 N3 C12 120.4(3) . . ?
C30 N1 C21 114.8(4) . . ?
C35 C34 C33 118.1(5) . . ?
C35 C34 C38 121.5(5) . . ?
C33 C34 C38 120.4(5) . . ?
N4 C10 N3 120.5(3) . . ?
C1 C2 C7 119.6(3) . . ?
C3 C2 C7 121.7(4) . . ?
C3 C2 C1 118.7(4) . . ?
C15 C14 C13 121.8(4) . . ?
C12 C17 C20 121.9(3) . . ?
C16 C17 C12 116.1(3) . . ?
C16 C17 C20 122.0(4) . . ?
S1 C40 S2 123.7(2) . . ?
N2 C40 S2 115.8(3) . . ?
N2 C40 S1 120.5(3) . . ?
C40 N2 C30 120.7(4) . . ?
C40 N2 C31 120.9(3) . . ?
C30 N2 C31 118.1(3) . . ?
N3 C11 S3 115.9(2) . . ?
N3 C11 S4 118.8(3) . . ?
S4 C11 S3 125.1(2) . . ?
C14 C13 C18 121.2(3) . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C18 121.5(3) . . ?
C34 C35 C36 123.6(5) . . ?
C2 C1 N4 115.8(3) . . ?
C2 C1 C6 121.0(3) . . ?
C6 C1 N4 123.1(3) . . ?
C17 C12 N3 118.4(3) . . ?
C13 C12 N3 118.1(3) . . ?
C13 C12 C17 123.5(3) . . ?
C24 C25 C26 122.2(4) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 C19 120.3(4) . . ?
C16 C15 C19 121.2(4) . . ?
C4 C3 C2 121.9(4) . . ?
N1 C30 N2 121.1(4) . . ?
C25 C26 C27 120.6(4) . . ?
C21 C26 C25 118.7(4) . . ?
C21 C26 C27 120.7(4) . . ?
C32 C33 C34 121.5(5) . . ?
C15 C16 C17 122.9(4) . . ?
C1 C6 C9 123.8(4) . . ?
C1 C6 C5 117.4(4) . . ?
C5 C6 C9 118.7(4) . . ?
C36 C31 N2 117.6(4) . . ?
C32 C31 N2 119.3(4) . . ?
C32 C31 C36 123.1(4) . . ?
C26 C21 N1 120.5(4) . . ?
C26 C21 C22 119.7(4) . . ?
C22 C21 N1 119.7(4) . . ?
C4 C5 C6 122.8(4) . . ?
C25 C24 C29 121.6(4) . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C29 120.6(4) . . ?
C3 C4 C8 120.9(5) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C8 120.8(5) . . ?
C21 C22 C42 127.3(11) . . ?
C21 C22 C41 119.8(5) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C42 107.6(13) . . ?
C23 C22 C41 121.0(5) . . ?
C24 C23 C22 122.7(5) . . ?
C35 C36 C31 116.4(5) . . ?
C35 C36 C39 121.1(5) . . ?
C31 C36 C39 122.5(5) . . ?
C33 C32 C31 117.2(4) . . ?
C33 C32 C37 121.0(4) . . ?
C31 C32 C37 121.8(4) . . ?
C11 S4 Ag1 109.27(13) . 2_756 ?
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 Ag1 2.8829(6) 2_756 ?
Ag1 Ag2 3.1932(5) 2_656 ?
Ag1 Ag2 3.0644(5) 1_655 ?
Ag1 S3 2.5029(9) . ?
Ag1 S2 2.5716(12) . ?
Ag1 S4 2.4805(10) 2_756 ?
Ag2 Ag2 2.8581(7) 2_656 ?
Ag2 S3 2.5660(10) 1_455 ?
Ag2 S2 2.4757(11) 2_656 ?
Ag2 S1 2.5212(11) . ?
S3 C11 1.723(4) . ?
S2 C40 1.713(4) . ?
S1 C40 1.682(5) . ?
N4 C10 1.250(4) . ?
N4 C1 1.430(4) . ?
N3 C10 1.406(4) . ?
N3 C11 1.366(4) . ?
N3 C12 1.460(4) . ?
N1 C30 1.266(5) . ?
N1 C21 1.417(5) . ?
C34 C35 1.372(7) . ?
C34 C33 1.407(7) . ?
C34 C38 1.478(7) . ?
C7 C2 1.490(6) . ?
C2 C1 1.400(5) . ?
C2 C3 1.395(5) . ?
C14 C13 1.394(5) . ?
C14 C15 1.379(6) . ?
C17 C12 1.397(5) . ?
C17 C16 1.390(5) . ?
C17 C20 1.484(5) . ?
C40 N2 1.406(5) . ?
N2 C30 1.415(5) . ?
N2 C31 1.430(5) . ?
C11 S4 1.704(3) . ?
C13 C18 1.517(5) . ?
C13 C12 1.384(5) . ?
C35 C36 1.375(7) . ?
C1 C6 1.404(6) . ?
C25 C26 1.397(6) . ?
C25 C24 1.381(6) . ?
C15 C16 1.382(6) . ?
C15 C19 1.507(5) . ?
C3 C4 1.385(7) . ?
C26 C21 1.384(6) . ?
C26 C27 1.495(6) . ?
C9 C6 1.497(6) . ?
C33 C32 1.388(6) . ?
C6 C5 1.408(6) . ?
C31 C36 1.402(6) . ?
C31 C32 1.395(6) . ?
C21 C22 1.406(6) . ?
C37 C32 1.496(6) . ?
C5 C4 1.375(7) . ?
C24 C29 1.505(6) . ?
C24 C23 1.366(6) . ?
C4 C8 1.526(6) . ?
C22 C23 1.382(7) . ?
C22 C42 1.48(3) . ?
C22 C41 1.545(9) . ?
C39 C36 1.486(7) . ?
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 S3 C11 N3 -160.6(2) . . . . ?
Ag1 S3 C11 S4 15.0(3) . . . . ?
Ag1 S2 C40 S1 115.7(2) . . . . ?
Ag1 S2 C40 N2 -66.5(3) . . . . ?
Ag2 S3 C11 N3 122.9(2) 1_655 . . . ?
Ag2 S3 C11 S4 -61.4(3) 1_655 . . . ?
Ag2 S2 C40 S1 31.5(3) 2_656 . . . ?
Ag2 S2 C40 N2 -150.6(2) 2_656 . . . ?
Ag2 S1 C40 S2 17.4(3) . . . . ?
Ag2 S1 C40 N2 -160.4(3) . . . . ?
S3 C11 S4 Ag1 33.4(3) . . . 2_756 ?
S2 C40 N2 C30 -173.6(3) . . . . ?
S2 C40 N2 C31 0.1(5) . . . . ?
S1 C40 N2 C30 4.4(5) . . . . ?
S1 C40 N2 C31 178.1(3) . . . . ?
N4 C1 C6 C9 2.1(6) . . . . ?
N4 C1 C6 C5 -176.2(4) . . . . ?
N3 C11 S4 Ag1 -151.0(2) . . . 2_756 ?
N1 C21 C22 C23 -177.9(4) . . . . ?
N1 C21 C22 C42 -29(3) . . . . ?
N1 C21 C22 C41 9.6(8) . . . . ?
C34 C35 C36 C31 -2.0(6) . . . . ?
C34 C35 C36 C39 178.9(4) . . . . ?
C34 C33 C32 C31 -4.0(6) . . . . ?
C34 C33 C32 C37 173.9(4) . . . . ?
C7 C2 C1 N4 -4.9(5) . . . . ?
C7 C2 C1 C6 178.3(4) . . . . ?
C7 C2 C3 C4 -177.9(4) . . . . ?
C10 N4 C1 C2 134.7(4) . . . . ?
C10 N4 C1 C6 -48.6(5) . . . . ?
C10 N3 C11 S3 -174.6(3) . . . . ?
C10 N3 C11 S4 9.4(4) . . . . ?
C10 N3 C12 C17 89.5(4) . . . . ?
C10 N3 C12 C13 -89.6(4) . . . . ?
C2 C1 C6 C9 178.7(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C2 C3 C4 C8 179.6(5) . . . . ?
C14 C13 C12 N3 179.5(3) . . . . ?
C14 C13 C12 C17 0.4(5) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C40 N2 C30 N1 180.0(4) . . . . ?
C40 N2 C31 C36 -79.6(5) . . . . ?
C40 N2 C31 C32 100.1(4) . . . . ?
N2 C31 C36 C35 178.6(3) . . . . ?
N2 C31 C36 C39 -2.3(6) . . . . ?
N2 C31 C32 C33 -175.7(3) . . . . ?
N2 C31 C32 C37 6.4(5) . . . . ?
C11 N3 C10 N4 -167.4(3) . . . . ?
C11 N3 C12 C17 -92.1(4) . . . . ?
C11 N3 C12 C13 88.8(4) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C13 C14 C15 C19 177.8(4) . . . . ?
C18 C13 C12 N3 -3.2(5) . . . . ?
C18 C13 C12 C17 177.6(3) . . . . ?
C35 C34 C33 C32 1.3(6) . . . . ?
C1 N4 C10 N3 -179.8(3) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C12 N3 C10 N4 11.0(5) . . . . ?
C12 N3 C11 S3 7.0(4) . . . . ?
C12 N3 C11 S4 -169.0(3) . . . . ?
C12 C17 C16 C15 0.8(5) . . . . ?
C25 C26 C21 N1 177.6(4) . . . . ?
C25 C26 C21 C22 -5.7(6) . . . . ?
C25 C24 C23 C22 -2.1(7) . . . . ?
C15 C14 C13 C18 -176.4(3) . . . . ?
C15 C14 C13 C12 0.9(5) . . . . ?
C3 C2 C1 N4 176.2(4) . . . . ?
C3 C2 C1 C6 -0.6(6) . . . . ?
C30 N1 C21 C26 -107.6(5) . . . . ?
C30 N1 C21 C22 75.7(5) . . . . ?
C30 N2 C31 C36 94.2(4) . . . . ?
C30 N2 C31 C32 -86.1(4) . . . . ?
C26 C25 C24 C29 179.6(4) . . . . ?
C26 C25 C24 C23 1.6(6) . . . . ?
C26 C21 C22 C23 5.3(7) . . . . ?
C26 C21 C22 C42 154(3) . . . . ?
C26 C21 C22 C41 -167.2(7) . . . . ?
C9 C6 C5 C4 -179.0(5) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C16 C17 C12 N3 179.7(3) . . . . ?
C16 C17 C12 C13 -1.2(5) . . . . ?
C6 C5 C4 C3 1.0(7) . . . . ?
C6 C5 C4 C8 -179.7(5) . . . . ?
C31 N2 C30 N1 6.2(6) . . . . ?
C21 N1 C30 N2 -176.7(4) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C20 C17 C12 N3 0.9(5) . . . . ?
C20 C17 C12 C13 180.0(4) . . . . ?
C20 C17 C16 C15 179.6(4) . . . . ?
C24 C25 C26 C21 2.2(6) . . . . ?
C24 C25 C26 C27 -177.9(4) . . . . ?
C19 C15 C16 C17 -178.7(4) . . . . ?
C27 C26 C21 N1 -2.3(6) . . . . ?
C27 C26 C21 C22 174.5(4) . . . . ?
C29 C24 C23 C22 180.0(5) . . . . ?
C36 C31 C32 C33 4.0(6) . . . . ?
C36 C31 C32 C37 -173.9(4) . . . . ?
C38 C34 C35 C36 -179.8(4) . . . . ?
C38 C34 C33 C32 -177.1(4) . . . . ?
C32 C31 C36 C35 -1.1(6) . . . . ?
C32 C31 C36 C39 178.0(4) . . . . ?
C42 C22 C23 C24 -156(2) . . . . ?
C41 C22 C23 C24 171.1(7) . . . . ?
