#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:13:28 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717787.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_7717787
loop_
_publ_author_name
'Holzhauer, Laura'
'Shekhovtsev, Vitalii'
'Bruschi, Cecilia'
'Gunther, Mathis'
'Fuhr, Olaf'
'Hodapp, Patrick'
'Bizzarri, Claudia'
'Wenzel, Wolfgang'
'Jung, Nicole'
'Bräse, Stefan'
_publ_section_title
;
 Identification of novel triazolylquinoxaline-based metal complexes
 supported by experimental and virtual screenings.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3287
_journal_page_last               3295
_journal_paper_doi               10.1039/d4dt02068e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H30 Ag N10, C F3 O3 S'
_chemical_formula_sum            'C29 H30 Ag F3 N10 O3 S'
_chemical_formula_weight         763.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1441(4)
_cell_length_b                   15.5702(4)
_cell_length_c                   15.1099(4)
_cell_measurement_reflns_used    58656
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.27
_cell_measurement_theta_min      3.68
_cell_volume                     3101.75(15)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
 1526 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32166
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.482
_diffrn_reflns_theta_min         3.682
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    4.281
_exptl_absorpt_correction_T_max  0.5379
_exptl_absorpt_correction_T_min  0.1593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0379P)²+2.9645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6981
_reflns_number_total             7415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02068e3.cif
_cod_data_source_block           gm-r9
_cod_depositor_comments
'Adding full bibliography for 7717781--7717789.cif.'
_cod_database_code               7717787
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C23(H23)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.75355(2) 0.76806(2) 0.58331(2) 0.02149(5) Uani 1 1 d . . . . .
N1 N 0.55063(11) 0.51843(10) 0.20968(10) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.38804(11) 0.63543(10) 0.13619(11) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.62831(11) 0.60913(10) 0.33519(10) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.62010(11) 0.66652(10) 0.39852(11) 0.0190(3) Uani 1 1 d . . . . .
N5 N 0.70951(11) 0.66794(10) 0.46780(10) 0.0185(3) Uani 1 1 d . . . . .
N6 N 0.90392(12) 0.58377(11) 1.01322(11) 0.0216(3) Uani 1 1 d . . . . .
N7 N 1.09994(12) 0.64845(10) 1.04597(11) 0.0217(3) Uani 1 1 d . . . . .
N8 N 0.84203(11) 0.65428(10) 0.86996(11) 0.0200(3) Uani 1 1 d . . . . .
N9 N 0.85599(12) 0.69797(11) 0.79871(11) 0.0231(3) Uani 1 1 d . . . . .
N10 N 0.76645(12) 0.70456(11) 0.73125(11) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.47267(13) 0.50195(11) 0.12588(12) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.47476(14) 0.42544(12) 0.07646(13) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.527691 0.384826 0.102658 0.025 Uiso 1 1 calc R . . . .
C3 C 0.39949(15) 0.41040(13) -0.00985(13) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.400497 0.359133 -0.043586 0.028 Uiso 1 1 calc R . . . .
C4 C 0.32064(14) 0.47045(14) -0.04886(13) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.269800 0.459479 -0.109187 0.030 Uiso 1 1 calc R . . . .
C5 C 0.31605(14) 0.54411(13) -0.00145(13) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.262170 0.583720 -0.028513 0.027 Uiso 1 1 calc R . . . .
C6 C 0.39151(13) 0.56105(12) 0.08766(12) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.46356(13) 0.65020(11) 0.21670(13) 0.0183(3) Uani 1 1 d . . . . .
H7 H 0.463668 0.700726 0.251987 0.022 Uiso 1 1 calc R . . . .
C8 C 0.54516(13) 0.59052(11) 0.25101(12) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.72216(13) 0.57310(12) 0.36375(13) 0.0197(3) Uani 1 1 d . . . . .
H9 H 0.746166 0.530759 0.331752 0.024 Uiso 1 1 calc R . . . .
C10 C 0.77437(13) 0.61166(12) 0.44916(13) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.88123(14) 0.59847(13) 0.51479(13) 0.0237(4) Uani 1 1 d . . . . .
H11A H 0.886702 0.541605 0.545566 0.028 Uiso 1 1 calc R . . . .
H11B H 0.898413 0.642671 0.565259 0.028 Uiso 1 1 calc R . . . .
C12 C 0.95803(14) 0.60311(13) 0.46557(15) 0.0261(4) Uani 1 1 d . . . . .
H12A H 1.024820 0.583481 0.510285 0.031 Uiso 1 1 calc R . . . .
H12B H 0.936715 0.563423 0.410652 0.031 Uiso 1 1 calc R . . . .
C13 C 0.96935(16) 0.69278(14) 0.43115(16) 0.0311(4) Uani 1 1 d . . . . .
H13A H 0.995820 0.731874 0.486344 0.037 Uiso 1 1 calc R . . . .
H13B H 0.902002 0.714303 0.389674 0.037 Uiso 1 1 calc R . . . .
C14 C 1.04139(19) 0.69332(16) 0.37609(18) 0.0380(5) Uani 1 1 d . . . . .
H14A H 1.010706 0.661262 0.316713 0.057 Uiso 1 1 calc GR . . . .
H14B H 1.105777 0.666350 0.414581 0.057 Uiso 1 1 calc GR . . . .
H14C H 1.053800 0.752708 0.361722 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.98346(14) 0.56312(12) 1.09435(13) 0.0208(3) Uani 1 1 d . . . . .
C16 C 0.96698(15) 0.50770(13) 1.16093(14) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.901115 0.485450 1.149755 0.031 Uiso 1 1 calc R . . . .
C17 C 1.04622(16) 0.48602(14) 1.24180(14) 0.0271(4) Uani 1 1 d . . . . .
H17 H 1.035103 0.448423 1.286585 0.033 Uiso 1 1 calc R . . . .
C18 C 1.14453(15) 0.51903(14) 1.25940(14) 0.0272(4) Uani 1 1 d . . . . .
H18 H 1.198692 0.503485 1.316011 0.033 Uiso 1 1 calc R . . . .
C19 C 1.16259(14) 0.57323(13) 1.19568(14) 0.0247(4) Uani 1 1 d . . . . .
H19 H 1.228755 0.595415 1.208268 0.030 Uiso 1 1 calc R . . . .
C20 C 1.08217(14) 0.59581(12) 1.11128(13) 0.0201(3) Uani 1 1 d . . . . .
C21 C 1.02338(14) 0.66620(12) 0.96749(13) 0.0218(4) Uani 1 1 d . . . . .
H21 H 1.033546 0.701106 0.920133 0.026 Uiso 1 1 calc R . . . .
C22 C 0.92512(13) 0.63310(12) 0.95342(12) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.74292(14) 0.63297(13) 0.84752(13) 0.0219(4) Uani 1 1 d . . . . .
H23 H 0.713583 0.602285 0.885512 0.026 Uiso 1 1 calc R . . . .
C24 C 0.69475(14) 0.66521(12) 0.75860(13) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.58576(14) 0.65943(13) 0.69573(14) 0.0244(4) Uani 1 1 d . . . . .
H25A H 0.566774 0.711883 0.656185 0.029 Uiso 1 1 calc R . . . .
H25B H 0.543570 0.657090 0.735580 0.029 Uiso 1 1 calc R . . . .
C26 C 0.56291(14) 0.58064(14) 0.63084(14) 0.0263(4) Uani 1 1 d . . . . .
H26A H 0.600028 0.585892 0.586720 0.032 Uiso 1 1 calc R . . . .
H26B H 0.588243 0.528686 0.670043 0.032 Uiso 1 1 calc R . . . .
C27 C 0.44990(15) 0.56939(14) 0.57308(14) 0.0282(4) Uani 1 1 d . . . . .
H27A H 0.439224 0.512283 0.542193 0.034 Uiso 1 1 calc R . . . .
H27B H 0.412179 0.570438 0.616937 0.034 Uiso 1 1 calc R . . . .
C28 C 0.40600(18) 0.63785(18) 0.49704(17) 0.0408(6) Uani 1 1 d . . . . .
H28A H 0.445370 0.639715 0.455411 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.409193 0.693952 0.527394 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.335213 0.623880 0.459456 0.061 Uiso 1 1 calc GR . . . .
S1 S 0.66748(4) 0.83709(3) 0.23373(4) 0.03131(11) Uani 1 1 d . . . . .
F1 F 0.76251(15) 0.70360(11) 0.20084(14) 0.0624(5) Uani 1 1 d . . . . .
F2 F 0.84925(10) 0.82076(11) 0.22560(12) 0.0494(4) Uani 1 1 d . . . . .
F3 F 0.72710(14) 0.80100(16) 0.09322(11) 0.0665(5) Uani 1 1 d . . . . .
O1 O 0.66645(15) 0.92599(12) 0.20859(17) 0.0533(5) Uani 1 1 d . . . . .
O2 O 0.57506(14) 0.79142(14) 0.18423(15) 0.0522(5) Uani 1 1 d . . . . .
O3 O 0.71243(17) 0.81886(13) 0.33308(12) 0.0511(5) Uani 1 1 d . . . . .
C29 C 0.75535(18) 0.78853(16) 0.18633(17) 0.0361(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0960 3.3590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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
N2 Ag1 N7 106.67(5) 4_676 4_575 ?
N2 Ag1 N10 99.78(5) 4_676 . ?
N5 Ag1 N2 132.46(5) . 4_676 ?
N5 Ag1 N7 102.61(5) . 4_575 ?
N5 Ag1 N10 110.14(6) . . ?
N10 Ag1 N7 101.45(6) . 4_575 ?
C8 N1 C1 115.97(15) . . ?
C6 N2 Ag1 122.76(11) . 4_575 ?
C7 N2 Ag1 119.56(12) . 4_575 ?
C7 N2 C6 117.66(15) . . ?
N4 N3 C8 121.20(14) . . ?
N4 N3 C9 111.99(14) . . ?
C9 N3 C8 126.80(15) . . ?
N5 N4 N3 105.73(14) . . ?
N4 N5 Ag1 122.92(11) . . ?
N4 N5 C10 110.33(14) . . ?
C10 N5 Ag1 125.74(12) . . ?
C22 N6 C15 116.06(16) . . ?
C20 N7 Ag1 122.40(12) . 4_676 ?
C21 N7 Ag1 118.37(12) . 4_676 ?
C21 N7 C20 117.94(16) . . ?
N9 N8 C22 120.96(15) . . ?
N9 N8 C23 111.13(15) . . ?
C23 N8 C22 127.86(16) . . ?
N10 N9 N8 106.32(15) . . ?
N9 N10 Ag1 119.00(12) . . ?
N9 N10 C24 110.03(15) . . ?
C24 N10 Ag1 130.75(12) . . ?
N1 C1 C2 118.90(16) . . ?
N1 C1 C6 121.08(16) . . ?
C2 C1 C6 120.01(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.27(17) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.52(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.20(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.69(17) . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C1 120.41(15) . . ?
N2 C6 C5 120.31(16) . . ?
C5 C6 C1 119.26(16) . . ?
N2 C7 H7 120.0 . . ?
N2 C7 C8 120.10(16) . . ?
C8 C7 H7 120.0 . . ?
N1 C8 N3 115.72(15) . . ?
N1 C8 C7 124.70(16) . . ?
N3 C8 C7 119.57(15) . . ?
N3 C9 H9 127.8 . . ?
N3 C9 C10 104.43(16) . . ?
C10 C9 H9 127.8 . . ?
N5 C10 C9 107.52(15) . . ?
N5 C10 C11 122.98(16) . . ?
C9 C10 C11 129.50(17) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.50(16) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 113.14(17) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.39(18) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 119.28(17) . . ?
N6 C15 C20 120.87(17) . . ?
C16 C15 C20 119.85(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.71(18) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.66(18) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.77(18) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.56(18) . . ?
C20 C19 H19 120.2 . . ?
N7 C20 C15 120.54(16) . . ?
N7 C20 C19 120.02(17) . . ?
C19 C20 C15 119.44(17) . . ?
N7 C21 H21 120.0 . . ?
N7 C21 C22 119.97(17) . . ?
C22 C21 H21 120.0 . . ?
N6 C22 N8 115.47(16) . . ?
N6 C22 C21 124.60(17) . . ?
N8 C22 C21 119.92(16) . . ?
N8 C23 H23 127.5 . . ?
N8 C23 C24 104.97(16) . . ?
C24 C23 H23 127.5 . . ?
N10 C24 C25 122.81(17) . . ?
C23 C24 N10 107.54(16) . . ?
C23 C24 C25 129.62(18) . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.71(16) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.10(17) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.97(18) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 S1 O2 114.82(13) . . ?
O1 S1 C29 103.95(12) . . ?
O2 S1 C29 102.29(12) . . ?
O3 S1 O1 115.30(13) . . ?
O3 S1 O2 115.00(12) . . ?
O3 S1 C29 102.97(12) . . ?
F1 C29 S1 111.73(18) . . ?
F1 C29 F2 107.1(2) . . ?
F2 C29 S1 112.38(17) . . ?
F3 C29 S1 111.79(18) . . ?
F3 C29 F1 107.1(2) . . ?
F3 C29 F2 106.5(2) . . ?
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 N2 2.3269(15) 4_676 ?
Ag1 N5 2.2532(15) . ?
Ag1 N7 2.4168(16) 4_575 ?
Ag1 N10 2.3900(16) . ?
N1 C1 1.369(2) . ?
N1 C8 1.300(2) . ?
N2 C6 1.381(2) . ?
N2 C7 1.316(2) . ?
N3 N4 1.345(2) . ?
N3 C8 1.415(2) . ?
N3 C9 1.360(2) . ?
N4 N5 1.318(2) . ?
N5 C10 1.370(2) . ?
N6 C15 1.369(2) . ?
N6 C22 1.301(2) . ?
N7 C20 1.374(2) . ?
N7 C21 1.313(2) . ?
N8 N9 1.347(2) . ?
N8 C22 1.417(2) . ?
N8 C23 1.359(2) . ?
N9 N10 1.311(2) . ?
N10 C24 1.371(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.421(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(2) . ?
C10 C11 1.492(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.407(3) . ?
C15 C20 1.420(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(3) . ?
C24 C25 1.492(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.529(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S1 O1 1.4340(18) . ?
S1 O2 1.4373(19) . ?
S1 O3 1.4308(18) . ?
S1 C29 1.809(3) . ?
F1 C29 1.338(3) . ?
F2 C29 1.340(3) . ?
F3 C29 1.330(3) . ?
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 N2 C6 C1 -176.42(12) 4_575 . . . ?
Ag1 N2 C6 C5 5.3(2) 4_575 . . . ?
Ag1 N2 C7 C8 178.47(12) 4_575 . . . ?
Ag1 N5 C10 C9 -168.88(12) . . . . ?
Ag1 N5 C10 C11 11.6(2) . . . . ?
Ag1 N7 C20 C15 165.81(13) 4_676 . . . ?
Ag1 N7 C20 C19 -14.7(2) 4_676 . . . ?
Ag1 N7 C21 C22 -165.60(14) 4_676 . . . ?
Ag1 N10 C24 C23 174.48(13) . . . . ?
Ag1 N10 C24 C25 -3.6(3) . . . . ?
N1 C1 C2 C3 -176.85(17) . . . . ?
N1 C1 C6 N2 -2.1(3) . . . . ?
N1 C1 C6 C5 176.19(16) . . . . ?
N2 C7 C8 N1 -2.2(3) . . . . ?
N2 C7 C8 N3 176.90(16) . . . . ?
N3 N4 N5 Ag1 168.86(11) . . . . ?
N3 N4 N5 C10 -0.23(19) . . . . ?
N3 C9 C10 N5 0.5(2) . . . . ?
N3 C9 C10 C11 179.96(18) . . . . ?
N4 N3 C8 N1 -160.43(16) . . . . ?
N4 N3 C8 C7 20.4(2) . . . . ?
N4 N3 C9 C10 -0.6(2) . . . . ?
N4 N5 C10 C9 -0.2(2) . . . . ?
N4 N5 C10 C11 -179.69(16) . . . . ?
N5 C10 C11 C12 -130.70(19) . . . . ?
N6 C15 C16 C17 179.36(19) . . . . ?
N6 C15 C20 N7 -0.5(3) . . . . ?
N6 C15 C20 C19 -179.97(18) . . . . ?
N7 C21 C22 N6 -1.1(3) . . . . ?
N7 C21 C22 N8 178.21(17) . . . . ?
N8 N9 N10 Ag1 -175.21(11) . . . . ?
N8 N9 N10 C24 -0.1(2) . . . . ?
N8 C23 C24 N10 -0.1(2) . . . . ?
N8 C23 C24 C25 177.87(19) . . . . ?
N9 N8 C22 N6 -173.56(17) . . . . ?
N9 N8 C22 C21 7.0(3) . . . . ?
N9 N8 C23 C24 0.0(2) . . . . ?
N9 N10 C24 C23 0.1(2) . . . . ?
N9 N10 C24 C25 -178.02(17) . . . . ?
N10 C24 C25 C26 87.3(2) . . . . ?
C1 N1 C8 N3 -177.08(15) . . . . ?
C1 N1 C8 C7 2.1(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C1 C6 N2 179.02(16) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 N2 179.74(17) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 N2 C7 C8 0.0(2) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C7 N2 C6 C1 2.0(2) . . . . ?
C7 N2 C6 C5 -176.32(16) . . . . ?
C8 N1 C1 C2 178.95(16) . . . . ?
C8 N1 C1 C6 0.1(2) . . . . ?
C8 N3 N4 N5 179.47(15) . . . . ?
C8 N3 C9 C10 -179.48(16) . . . . ?
C9 N3 N4 N5 0.6(2) . . . . ?
C9 N3 C8 N1 18.3(3) . . . . ?
C9 N3 C8 C7 -160.87(17) . . . . ?
C9 C10 C11 C12 49.9(3) . . . . ?
C10 C11 C12 C13 68.9(2) . . . . ?
C11 C12 C13 C14 -175.97(18) . . . . ?
C15 N6 C22 N8 -179.73(16) . . . . ?
C15 N6 C22 C21 -0.4(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C15 C20 N7 178.55(18) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 N7 -178.49(19) . . . . ?
C18 C19 C20 C15 1.0(3) . . . . ?
C20 N7 C21 C22 1.7(3) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
C21 N7 C20 C15 -1.0(3) . . . . ?
C21 N7 C20 C19 178.49(18) . . . . ?
C22 N6 C15 C16 -177.92(18) . . . . ?
C22 N6 C15 C20 1.1(3) . . . . ?
C22 N8 N9 N10 177.68(16) . . . . ?
C22 N8 C23 C24 -177.42(18) . . . . ?
C23 N8 N9 N10 0.0(2) . . . . ?
C23 N8 C22 N6 3.7(3) . . . . ?
C23 N8 C22 C21 -175.73(19) . . . . ?
C23 C24 C25 C26 -90.4(3) . . . . ?
C24 C25 C26 C27 174.44(17) . . . . ?
C25 C26 C27 C28 68.9(2) . . . . ?
O1 S1 C29 F1 -177.72(17) . . . . ?
O1 S1 C29 F2 61.9(2) . . . . ?
O1 S1 C29 F3 -57.8(2) . . . . ?
O2 S1 C29 F1 -57.93(18) . . . . ?
O2 S1 C29 F2 -178.30(18) . . . . ?
O2 S1 C29 F3 62.0(2) . . . . ?
O3 S1 C29 F1 61.67(18) . . . . ?
O3 S1 C29 F2 -58.7(2) . . . . ?
O3 S1 C29 F3 -178.36(19) . . . . ?
