#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:57:18 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575215.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_1575215
loop_
_publ_author_name
'Jiang, Shengjie'
'Wang, Ganping'
'Cai, Yanping'
'Maron, Laurent'
'Xu, Xin'
_publ_section_title
;
 Zinc substituted carbenes: synthesis, structure, and ambiphilic
 reactivity.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15462
_journal_page_last               15468
_journal_paper_doi               10.1039/d5sc03342j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C56 H79 Ag N4 P Zn, C2 F6 N O4 S2'
_chemical_formula_sum            'C58 H79 Ag F6 N5 O4 P S2 Zn'
_chemical_formula_weight         1292.59
_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
_audit_creation_date             2024-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.423(4)
_cell_angle_beta                 91.210(4)
_cell_angle_gamma                101.739(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4129(17)
_cell_length_b                   13.8443(18)
_cell_length_c                   18.128(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.23
_cell_volume                     3004.2(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13702
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.525
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.6872.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0966P)²+17.9770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11530
_reflns_number_total             13702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03342j2.cif
_cod_data_source_block           Complex_7
_cod_depositor_comments
'Adding full bibliography for 1575210--1575219.cif.'
_cod_original_cell_volume        3004.1(7)
_cod_database_code               1575215
_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.
;
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.83966
 0.16034
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C39(H39), C42(H42), C51(H51), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C35(H35),
 C36(H36), C37(H37), C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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 0.63665(4) 0.86119(3) 0.25294(2) 0.02166(12) Uani 1 1 d . . . . .
Zn1 Zn 0.75444(5) 0.73970(4) 0.35419(3) 0.01402(14) Uani 1 1 d . . . . .
P1 P 0.77261(11) 0.73739(11) 0.16466(7) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.7763(4) 0.6497(3) 0.4222(2) 0.0150(8) Uani 1 1 d . . . . .
N2 N 0.7102(4) 0.8433(3) 0.4313(2) 0.0158(9) Uani 1 1 d . . . . .
N3 N 0.8614(4) 0.6899(4) 0.1108(2) 0.0169(9) Uani 1 1 d . . . . .
N4 N 0.7058(4) 0.7655(4) 0.0940(2) 0.0188(9) Uani 1 1 d . . . . .
C1 C 0.7503(5) 0.7565(4) 0.2510(3) 0.0218(11) Uani 1 1 d . . . . .
C2 C 0.7943(5) 0.6003(5) 0.5447(3) 0.0246(12) Uani 1 1 d . . . . .
H2A H 0.745688 0.534843 0.527279 0.037 Uiso 1 1 calc R U . . .
H2B H 0.780212 0.624570 0.596750 0.037 Uiso 1 1 calc R U . . .
H2C H 0.871315 0.593785 0.541694 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7722(4) 0.6738(4) 0.4960(3) 0.0169(10) Uani 1 1 d . . . . .
C4 C 0.7480(5) 0.7632(4) 0.5334(3) 0.0194(11) Uani 1 1 d . . . . .
H4 H 0.753326 0.771764 0.586502 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7177(5) 0.8406(4) 0.5046(3) 0.0183(10) Uani 1 1 d . . . . .
C6 C 0.6937(5) 0.9270(5) 0.5611(3) 0.0245(12) Uani 1 1 d . . . . .
H6A H 0.681965 0.905784 0.609817 0.037 Uiso 1 1 calc R U . . .
H6B H 0.627317 0.946770 0.543755 0.037 Uiso 1 1 calc R U . . .
H6C H 0.756283 0.984109 0.566074 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7989(5) 0.5525(4) 0.3939(3) 0.0163(10) Uani 1 1 d . . . . .
C8 C 0.7098(5) 0.4695(4) 0.3768(3) 0.0192(11) Uani 1 1 d . . . . .
C9 C 0.7338(5) 0.3766(4) 0.3510(3) 0.0240(12) Uani 1 1 d . . . . .
H9 H 0.675223 0.319578 0.339523 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8407(5) 0.3652(4) 0.3417(3) 0.0255(12) Uani 1 1 d . . . . .
H10 H 0.855169 0.300770 0.324075 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9268(5) 0.4474(5) 0.3579(3) 0.0252(12) Uani 1 1 d . . . . .
H11 H 1.000148 0.439093 0.350738 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9080(5) 0.5424(4) 0.3847(3) 0.0179(10) Uani 1 1 d . . . . .
C13 C 0.5922(5) 0.4826(5) 0.3877(4) 0.0254(12) Uani 1 1 d . . . . .
H13 H 0.595109 0.539906 0.429714 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5157(6) 0.3911(6) 0.4094(5) 0.0393(17) Uani 1 1 d . . . . .
H14A H 0.507122 0.334464 0.367918 0.059 Uiso 1 1 calc R U . . .
H14B H 0.443480 0.406760 0.420002 0.059 Uiso 1 1 calc R U . . .
H14C H 0.547572 0.373593 0.454019 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5439(6) 0.5111(5) 0.3177(4) 0.0343(15) Uani 1 1 d . . . . .
H15A H 0.589164 0.573869 0.307694 0.051 Uiso 1 1 calc R U . . .
H15B H 0.468432 0.519777 0.325916 0.051 Uiso 1 1 calc R U . . .
H15C H 0.543280 0.457855 0.274664 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0019(5) 0.6324(4) 0.4043(3) 0.0202(11) Uani 1 1 d . . . . .
H16 H 0.977975 0.680596 0.444693 0.024 Uiso 1 1 calc R U . . .
C17 C 1.1083(5) 0.6081(5) 0.4335(4) 0.0279(13) Uani 1 1 d . . . . .
H17A H 1.138797 0.567613 0.392932 0.042 Uiso 1 1 calc R U . . .
H17B H 1.092190 0.570543 0.474728 0.042 Uiso 1 1 calc R U . . .
H17C H 1.161933 0.670470 0.451432 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0248(6) 0.6845(5) 0.3366(4) 0.0300(14) Uani 1 1 d . . . . .
H18A H 0.957683 0.703637 0.320037 0.045 Uiso 1 1 calc R U . . .
H18B H 1.048096 0.638747 0.295835 0.045 Uiso 1 1 calc R U . . .
H18C H 1.083403 0.744512 0.350410 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6732(5) 0.9244(4) 0.4066(3) 0.0178(10) Uani 1 1 d . . . . .
C20 C 0.7462(5) 1.0165(4) 0.4086(3) 0.0190(11) Uani 1 1 d . . . . .
C21 C 0.7062(5) 1.0938(4) 0.3826(3) 0.0230(12) Uani 1 1 d . . . . .
H21 H 0.752617 1.158435 0.387524 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6023(6) 1.0780(5) 0.3506(4) 0.0277(13) Uani 1 1 d . . . . .
H22 H 0.578216 1.130782 0.332027 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5307(5) 0.9840(5) 0.3447(3) 0.0230(12) Uani 1 1 d . . . . .
H23 H 0.459488 0.972895 0.320667 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5639(5) 0.9065(4) 0.3743(3) 0.0180(11) Uani 1 1 d . . . . .
C25 C 0.8667(5) 1.0309(4) 0.4350(4) 0.0250(12) Uani 1 1 d . . . . .
H25 H 0.871269 0.980781 0.468310 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9362(6) 1.0087(6) 0.3683(4) 0.0401(17) Uani 1 1 d . . . . .
H26A H 0.934358 1.057409 0.334977 0.060 Uiso 1 1 calc R U . . .
H26B H 0.906324 0.940998 0.340978 0.060 Uiso 1 1 calc R U . . .
H26C H 1.012415 1.013431 0.386260 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9144(7) 1.1337(6) 0.4797(5) 0.0448(19) Uani 1 1 d . . . . .
H27A H 0.986596 1.133950 0.502746 0.067 Uiso 1 1 calc R U . . .
H27B H 0.864767 1.150410 0.518844 0.067 Uiso 1 1 calc R U . . .
H27C H 0.922789 1.183464 0.446288 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4818(5) 0.8085(5) 0.3780(3) 0.0236(12) Uani 1 1 d . . . . .
H28 H 0.523831 0.753539 0.372833 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3913(6) 0.7810(6) 0.3160(4) 0.0411(17) Uani 1 1 d . . . . .
H29A H 0.339755 0.826050 0.325422 0.062 Uiso 1 1 calc R U . . .
H29B H 0.351767 0.711737 0.314680 0.062 Uiso 1 1 calc R U . . .
H29C H 0.423885 0.787296 0.267772 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4299(6) 0.8135(6) 0.4545(4) 0.0362(15) Uani 1 1 d . . . . .
H30A H 0.394907 0.871411 0.463390 0.054 Uiso 1 1 calc R U . . .
H30B H 0.487408 0.820215 0.493974 0.054 Uiso 1 1 calc R U . . .
H30C H 0.374480 0.752082 0.454723 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8373(5) 0.6846(5) 0.0301(3) 0.0216(11) Uani 1 1 d . . . . .
H31A H 0.801574 0.615398 0.006766 0.026 Uiso 1 1 calc R U . . .
H31B H 0.906268 0.704848 0.004916 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7607(5) 0.7555(5) 0.0228(3) 0.0274(13) Uani 1 1 d . . . . .
H32A H 0.802938 0.821416 0.014718 0.033 Uiso 1 1 calc R U . . .
H32B H 0.705940 0.727705 -0.019793 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9606(4) 0.6611(4) 0.1346(3) 0.0188(11) Uani 1 1 d . . . . .
C34 C 1.0540(5) 0.7368(5) 0.1588(3) 0.0222(12) Uani 1 1 d . . . . .
C35 C 1.1522(5) 0.7065(5) 0.1749(4) 0.0284(13) Uani 1 1 d . . . . .
H35 H 1.217010 0.755549 0.191959 0.034 Uiso 1 1 calc R U . . .
C36 C 1.1551(5) 0.6064(6) 0.1662(4) 0.0327(15) Uani 1 1 d . . . . .
H36 H 1.222489 0.587336 0.176393 0.039 Uiso 1 1 calc R U . . .
C37 C 1.0612(5) 0.5328(5) 0.1427(4) 0.0299(14) Uani 1 1 d . . . . .
H37 H 1.064830 0.464217 0.137748 0.036 Uiso 1 1 calc R U . . .
C38 C 0.9617(5) 0.5589(4) 0.1264(3) 0.0191(11) Uani 1 1 d . . . . .
C39 C 1.0531(5) 0.8478(5) 0.1674(4) 0.0290(13) Uani 1 1 d . . . . .
H39 H 0.976219 0.855641 0.177834 0.035 Uiso 1 1 calc R U . . .
C40 C 1.1292(6) 0.9123(5) 0.2319(4) 0.0369(16) Uani 1 1 d . . . . .
H40A H 1.112975 0.885202 0.278046 0.055 Uiso 1 1 calc R U . . .
H40B H 1.117606 0.981059 0.238485 0.055 Uiso 1 1 calc R U . . .
H40C H 1.206047 0.912127 0.220592 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0827(8) 0.8873(6) 0.0946(5) 0.052(2) Uani 1 1 d . . . . .
H41A H 1.082792 0.959035 0.101676 0.077 Uiso 1 1 calc R U . . .
H41B H 1.028232 0.851446 0.054295 0.077 Uiso 1 1 calc R U . . .
H41C H 1.155995 0.876668 0.081196 0.077 Uiso 1 1 calc R U . . .
C42 C 0.8582(5) 0.4793(4) 0.1049(3) 0.0245(12) Uani 1 1 d . . . . .
H42 H 0.810150 0.506387 0.072028 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8806(7) 0.3815(6) 0.0594(5) 0.0430(18) Uani 1 1 d . . . . .
H43A H 0.924543 0.397021 0.016937 0.065 Uiso 1 1 calc R U . . .
H43B H 0.810440 0.336293 0.040829 0.065 Uiso 1 1 calc R U . . .
H43C H 0.921129 0.349021 0.091606 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7957(7) 0.4606(7) 0.1736(4) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.841598 0.436332 0.208147 0.074 Uiso 1 1 calc R U . . .
H44B H 0.727812 0.410115 0.158715 0.074 Uiso 1 1 calc R U . . .
H44C H 0.777313 0.523020 0.198426 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6143(5) 0.8128(4) 0.1019(3) 0.0179(10) Uani 1 1 d . . . . .
C46 C 0.6310(5) 0.9184(4) 0.1206(3) 0.0208(11) Uani 1 1 d . . . . .
C47 C 0.5375(6) 0.9603(5) 0.1300(4) 0.0317(14) Uani 1 1 d . . . . .
H47 H 0.546795 1.030644 0.145300 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4332(5) 0.9027(5) 0.1177(4) 0.0297(14) Uani 1 1 d . . . . .
H48 H 0.371359 0.933388 0.123854 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4173(5) 0.8007(5) 0.0966(4) 0.0260(12) Uani 1 1 d . . . . .
H49 H 0.344324 0.762024 0.086939 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5062(5) 0.7523(5) 0.0891(3) 0.0214(11) Uani 1 1 d . . . . .
C51 C 0.7454(5) 0.9859(5) 0.1234(3) 0.0266(13) Uani 1 1 d . . . . .
H51 H 0.801257 0.943105 0.123533 0.032 Uiso 1 1 calc R U . . .
C52 C 0.7562(7) 1.0324(6) 0.0521(4) 0.0446(19) Uani 1 1 d . . . . .
H52A H 0.746314 0.979137 0.008141 0.067 Uiso 1 1 calc R U . . .
H52B H 0.829409 1.075757 0.052982 0.067 Uiso 1 1 calc R U . . .
H52C H 0.699700 1.072185 0.049469 0.067 Uiso 1 1 calc R U . . .
C53 C 0.7698(6) 1.0672(6) 0.1930(4) 0.0389(16) Uani 1 1 d . . . . .
H53A H 0.716987 1.111103 0.193395 0.058 Uiso 1 1 calc R U . . .
H53B H 0.844757 1.106575 0.192328 0.058 Uiso 1 1 calc R U . . .
H53C H 0.763189 1.035931 0.237899 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4899(5) 0.6393(5) 0.0684(4) 0.0292(13) Uani 1 1 d . . . . .
H54 H 0.555630 0.624379 0.041370 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4848(6) 0.5914(5) 0.1378(5) 0.0418(18) Uani 1 1 d . . . . .
H55A H 0.418367 0.601055 0.163811 0.063 Uiso 1 1 calc R U . . .
H55B H 0.550131 0.622615 0.171156 0.063 Uiso 1 1 calc R U . . .
H55C H 0.482614 0.519640 0.123500 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3879(6) 0.5937(6) 0.0157(4) 0.0357(15) Uani 1 1 d . . . . .
H56A H 0.388821 0.523726 -0.004542 0.054 Uiso 1 1 calc R U . . .
H56B H 0.388124 0.631453 -0.025575 0.054 Uiso 1 1 calc R U . . .
H56C H 0.321342 0.596581 0.043376 0.054 Uiso 1 1 calc R U . . .
S1 S 0.34595(12) 0.17688(11) 0.19147(8) 0.0235(3) Uani 1 1 d . . . . .
S2 S 0.22062(13) 0.32417(11) 0.21623(8) 0.0229(3) Uani 1 1 d . . . . .
F1 F 0.5031(4) 0.1827(4) 0.0978(3) 0.0503(12) Uani 1 1 d . . . . .
F2 F 0.4551(4) 0.3235(3) 0.1283(3) 0.0421(10) Uani 1 1 d . . . . .
F3 F 0.5532(3) 0.2701(4) 0.2062(3) 0.0527(12) Uani 1 1 d . . . . .
F4 F 0.0070(4) 0.2919(4) 0.2105(3) 0.0498(12) Uani 1 1 d . . . . .
F5 F 0.0690(4) 0.1585(4) 0.1879(4) 0.0665(16) Uani 1 1 d . . . . .
F6 F 0.0748(4) 0.2359(4) 0.3004(3) 0.0570(13) Uani 1 1 d . . . . .
O1 O 0.3863(4) 0.1160(4) 0.2372(3) 0.0391(12) Uani 1 1 d . . . . .
O2 O 0.2780(4) 0.1288(4) 0.1256(3) 0.0352(11) Uani 1 1 d . . . . .
O3 O 0.2176(4) 0.3312(4) 0.1383(3) 0.0369(11) Uani 1 1 d . . . . .
O4 O 0.2265(4) 0.4131(4) 0.2693(3) 0.0336(10) Uani 1 1 d . . . . .
N5 N 0.3042(4) 0.2632(4) 0.2434(3) 0.0255(11) Uani 1 1 d . . . . .
C57 C 0.4719(6) 0.2428(5) 0.1543(4) 0.0310(14) Uani 1 1 d . . . . .
C58 C 0.0856(6) 0.2473(5) 0.2299(4) 0.0357(15) 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 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 '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
P1 Ag1 Zn1 67.90(3) . . ?
C1 Ag1 Zn1 36.19(15) . . ?
C1 Ag1 P1 31.73(15) . . ?
C1 Ag1 C24 114.68(19) . . ?
C1 Ag1 C45 87.93(19) . . ?
C1 Ag1 C46 108.9(2) . . ?
C24 Ag1 Zn1 78.50(13) . . ?
C24 Ag1 P1 146.27(13) . . ?
C24 Ag1 C45 151.86(18) . . ?
C24 Ag1 C46 136.10(18) . . ?
C45 Ag1 Zn1 122.56(12) . . ?
C45 Ag1 P1 57.12(12) . . ?
C46 Ag1 Zn1 144.70(13) . . ?
C46 Ag1 P1 77.59(13) . . ?
C46 Ag1 C45 30.66(17) . . ?
N1 Zn1 Ag1 161.27(13) . . ?
N1 Zn1 N2 96.36(18) . . ?
N2 Zn1 Ag1 78.00(13) . . ?
C1 Zn1 Ag1 42.85(17) . . ?
C1 Zn1 N1 144.8(2) . . ?
C1 Zn1 N2 118.7(2) . . ?
N3 P1 Ag1 168.40(18) . . ?
N4 P1 Ag1 81.98(16) . . ?
N4 P1 N3 93.8(2) . . ?
C1 P1 Ag1 47.4(2) . . ?
C1 P1 N3 137.7(3) . . ?
C1 P1 N4 128.5(3) . . ?
C3 N1 Zn1 122.5(4) . . ?
C3 N1 C7 116.9(4) . . ?
C7 N1 Zn1 120.6(3) . . ?
C5 N2 Zn1 122.3(4) . . ?
C5 N2 C19 119.4(4) . . ?
C19 N2 Zn1 118.2(3) . . ?
C31 N3 P1 113.8(3) . . ?
C33 N3 P1 127.4(4) . . ?
C33 N3 C31 118.7(4) . . ?
C32 N4 P1 114.4(4) . . ?
C45 N4 P1 124.1(4) . . ?
C45 N4 C32 120.6(4) . . ?
Zn1 C1 Ag1 101.0(2) . . ?
P1 C1 Ag1 100.9(3) . . ?
P1 C1 Zn1 158.0(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 118.7(5) . . ?
N1 C3 C4 125.0(5) . . ?
C4 C3 C2 116.3(5) . . ?
C3 C4 H4 115.2 . . ?
C5 C4 C3 129.7(5) . . ?
C5 C4 H4 115.2 . . ?
N2 C5 C4 123.4(5) . . ?
N2 C5 C6 119.9(5) . . ?
C4 C5 C6 116.6(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 118.8(5) . . ?
C12 C7 N1 119.6(5) . . ?
C12 C7 C8 121.6(5) . . ?
C7 C8 C13 120.4(5) . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 C13 121.9(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C16 120.4(5) . . ?
C11 C12 C7 118.0(5) . . ?
C11 C12 C16 121.5(5) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C14 113.8(5) . . ?
C8 C13 C15 110.7(5) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 110.3(6) . . ?
C15 C13 H13 107.3 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.6 . . ?
C12 C16 C17 114.0(5) . . ?
C12 C16 C18 110.0(5) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 109.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.2(5) . . ?
C20 C19 C24 121.2(5) . . ?
C24 C19 N2 118.4(5) . . ?
C19 C20 C21 118.1(5) . . ?
C19 C20 C25 120.8(5) . . ?
C21 C20 C25 121.1(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 Ag1 88.1(3) . . ?
C19 C24 C28 120.7(5) . . ?
C23 C24 Ag1 86.5(3) . . ?
C23 C24 C19 118.2(5) . . ?
C23 C24 C28 120.9(5) . . ?
C28 C24 Ag1 99.6(3) . . ?
C20 C25 H25 107.5 . . ?
C20 C25 C26 110.2(5) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 C20 113.7(5) . . ?
C27 C25 H25 107.5 . . ?
C27 C25 C26 110.1(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C30 110.5(5) . . ?
C29 C28 C24 113.6(5) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 109.5(5) . . ?
C30 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 110.3 . . ?
N3 C31 H31B 110.3 . . ?
N3 C31 C32 107.0(4) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
N4 C32 C31 105.4(5) . . ?
N4 C32 H32A 110.7 . . ?
N4 C32 H32B 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 N3 118.4(5) . . ?
C38 C33 N3 118.5(5) . . ?
C38 C33 C34 122.9(5) . . ?
C33 C34 C35 117.3(6) . . ?
C33 C34 C39 123.0(5) . . ?
C35 C34 C39 119.8(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C42 121.7(5) . . ?
C37 C38 C33 117.6(6) . . ?
C37 C38 C42 120.7(5) . . ?
C34 C39 H39 107.6 . . ?
C34 C39 C40 113.6(5) . . ?
C34 C39 C41 110.9(6) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 109.3(6) . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.1 . . ?
C38 C42 C43 112.9(6) . . ?
C38 C42 C44 110.3(5) . . ?
C43 C42 H42 107.1 . . ?
C44 C42 H42 107.1 . . ?
C44 C42 C43 111.8(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 Ag1 95.8(3) . . ?
N4 C45 C50 118.7(5) . . ?
C46 C45 Ag1 72.5(3) . . ?
C46 C45 N4 120.4(5) . . ?
C46 C45 C50 120.9(5) . . ?
C50 C45 Ag1 102.9(3) . . ?
C45 C46 Ag1 76.8(3) . . ?
C45 C46 C51 121.8(5) . . ?
C47 C46 Ag1 97.4(4) . . ?
C47 C46 C45 117.7(5) . . ?
C47 C46 C51 120.2(5) . . ?
C51 C46 Ag1 100.5(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(6) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(6) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C54 120.2(5) . . ?
C49 C50 C45 117.7(5) . . ?
C49 C50 C54 122.1(5) . . ?
C46 C51 H51 108.0 . . ?
C46 C51 C52 108.6(6) . . ?
C52 C51 H51 108.0 . . ?
C53 C51 C46 113.3(5) . . ?
C53 C51 H51 108.0 . . ?
C53 C51 C52 110.7(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.6 . . ?
C50 C54 C56 112.2(5) . . ?
C55 C54 C50 110.8(6) . . ?
C55 C54 H54 107.6 . . ?
C55 C54 C56 110.9(6) . . ?
C56 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 S1 O2 118.5(3) . . ?
O1 S1 N5 108.9(3) . . ?
O1 S1 C57 103.4(3) . . ?
O2 S1 N5 116.5(3) . . ?
O2 S1 C57 103.7(3) . . ?
N5 S1 C57 103.6(3) . . ?
O3 S2 N5 116.6(3) . . ?
O3 S2 C58 104.6(3) . . ?
O4 S2 O3 118.2(3) . . ?
O4 S2 N5 108.8(3) . . ?
O4 S2 C58 103.5(3) . . ?
N5 S2 C58 102.9(3) . . ?
S1 N5 S2 124.3(3) . . ?
F1 C57 S1 109.8(5) . . ?
F1 C57 F2 107.4(5) . . ?
F2 C57 S1 111.5(5) . . ?
F3 C57 S1 110.9(5) . . ?
F3 C57 F1 108.0(6) . . ?
F3 C57 F2 109.1(6) . . ?
F4 C58 S2 109.1(5) . . ?
F5 C58 S2 111.8(5) . . ?
F5 C58 F4 107.4(6) . . ?
F5 C58 F6 108.5(7) . . ?
F6 C58 S2 111.8(5) . . ?
F6 C58 F4 108.1(6) . . ?
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 Zn1 3.1990(8) . ?
Ag1 P1 2.9562(14) . ?
Ag1 C1 2.216(6) . ?
Ag1 C24 2.432(5) . ?
Ag1 C45 2.704(5) . ?
Ag1 C46 2.650(6) . ?
Zn1 N1 1.942(4) . ?
Zn1 N2 2.001(4) . ?
Zn1 C1 1.924(6) . ?
P1 N3 1.652(4) . ?
P1 N4 1.652(5) . ?
P1 C1 1.583(6) . ?
N1 C3 1.330(7) . ?
N1 C7 1.444(7) . ?
N2 C5 1.337(7) . ?
N2 C19 1.428(7) . ?
N3 C31 1.474(7) . ?
N3 C33 1.446(7) . ?
N4 C32 1.473(7) . ?
N4 C45 1.420(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.513(7) . ?
C3 C4 1.403(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(8) . ?
C5 C6 1.526(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.411(8) . ?
C7 C12 1.400(8) . ?
C8 C9 1.388(8) . ?
C8 C13 1.520(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(8) . ?
C12 C16 1.511(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.533(8) . ?
C13 C15 1.535(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.532(8) . ?
C16 C18 1.526(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.401(8) . ?
C19 C24 1.423(8) . ?
C20 C21 1.410(8) . ?
C20 C25 1.524(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(8) . ?
C24 C28 1.535(8) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(9) . ?
C25 C27 1.514(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.517(9) . ?
C28 C30 1.538(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.403(8) . ?
C33 C38 1.401(8) . ?
C34 C35 1.406(8) . ?
C34 C39 1.522(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(8) . ?
C38 C42 1.509(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.525(10) . ?
C39 C41 1.535(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.547(9) . ?
C42 C44 1.511(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.416(8) . ?
C45 C50 1.422(8) . ?
C46 C47 1.401(9) . ?
C46 C51 1.529(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(8) . ?
C50 C54 1.518(9) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(9) . ?
C51 C53 1.526(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.512(10) . ?
C54 C56 1.530(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
S1 O1 1.425(5) . ?
S1 O2 1.431(5) . ?
S1 N5 1.577(5) . ?
S1 C57 1.843(7) . ?
S2 O3 1.433(5) . ?
S2 O4 1.421(5) . ?
S2 N5 1.583(5) . ?
S2 C58 1.838(7) . ?
F1 C57 1.327(8) . ?
F2 C57 1.333(8) . ?
F3 C57 1.316(8) . ?
F4 C58 1.325(8) . ?
F5 C58 1.311(9) . ?
F6 C58 1.320(9) . ?
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 P1 N3 C31 -73.8(10) . . . . ?
Ag1 P1 N3 C33 101.6(9) . . . . ?
Ag1 P1 N4 C32 158.8(5) . . . . ?
Ag1 P1 N4 C45 -10.0(4) . . . . ?
Ag1 P1 C1 Zn1 172.4(12) . . . . ?
Ag1 C24 C28 C29 -61.6(5) . . . . ?
Ag1 C24 C28 C30 174.9(4) . . . . ?
Ag1 C45 C46 C47 -91.5(5) . . . . ?
Ag1 C45 C46 C51 94.3(5) . . . . ?
Ag1 C45 C50 C49 76.4(6) . . . . ?
Ag1 C45 C50 C54 -103.4(5) . . . . ?
Ag1 C46 C47 C48 -82.4(7) . . . . ?
Ag1 C46 C51 C52 -176.7(5) . . . . ?
Ag1 C46 C51 C53 -53.2(6) . . . . ?
Zn1 N1 C3 C2 -177.9(4) . . . . ?
Zn1 N1 C3 C4 2.6(8) . . . . ?
Zn1 N1 C7 C8 -91.6(5) . . . . ?
Zn1 N1 C7 C12 89.0(5) . . . . ?
Zn1 N2 C5 C4 -5.1(8) . . . . ?
Zn1 N2 C5 C6 173.9(4) . . . . ?
Zn1 N2 C19 C20 -97.2(5) . . . . ?
Zn1 N2 C19 C24 77.7(5) . . . . ?
P1 N3 C31 C32 18.5(6) . . . . ?
P1 N3 C33 C34 -77.3(6) . . . . ?
P1 N3 C33 C38 108.1(6) . . . . ?
P1 N4 C32 C31 21.7(6) . . . . ?
P1 N4 C45 Ag1 10.9(5) . . . . ?
P1 N4 C45 C46 84.1(6) . . . . ?
P1 N4 C45 C50 -97.3(6) . . . . ?
N1 C3 C4 C5 4.3(10) . . . . ?
N1 C7 C8 C9 -178.8(5) . . . . ?
N1 C7 C8 C13 0.3(8) . . . . ?
N1 C7 C12 C11 179.4(5) . . . . ?
N1 C7 C12 C16 0.1(7) . . . . ?
N2 C19 C20 C21 179.1(5) . . . . ?
N2 C19 C20 C25 1.8(8) . . . . ?
N2 C19 C24 Ag1 -90.0(4) . . . . ?
N2 C19 C24 C23 -175.0(5) . . . . ?
N2 C19 C24 C28 10.1(7) . . . . ?
N3 P1 N4 C32 -10.3(5) . . . . ?
N3 P1 N4 C45 -179.1(5) . . . . ?
N3 P1 C1 Ag1 165.2(3) . . . . ?
N3 P1 C1 Zn1 -22.4(13) . . . . ?
N3 C31 C32 N4 -23.8(7) . . . . ?
N3 C33 C34 C35 -174.2(5) . . . . ?
N3 C33 C34 C39 5.3(8) . . . . ?
N3 C33 C38 C37 173.9(5) . . . . ?
N3 C33 C38 C42 -9.5(8) . . . . ?
N4 P1 N3 C31 -5.4(4) . . . . ?
N4 P1 N3 C33 169.9(5) . . . . ?
N4 P1 C1 Ag1 -13.2(5) . . . . ?
N4 P1 C1 Zn1 159.2(9) . . . . ?
N4 C45 C46 Ag1 -86.5(5) . . . . ?
N4 C45 C46 C47 -178.0(5) . . . . ?
N4 C45 C46 C51 7.8(8) . . . . ?
N4 C45 C50 C49 -179.5(5) . . . . ?
N4 C45 C50 C54 0.8(8) . . . . ?
C1 P1 N3 C31 175.9(4) . . . . ?
C1 P1 N3 C33 -8.8(7) . . . . ?
C1 P1 N4 C32 168.6(5) . . . . ?
C1 P1 N4 C45 -0.2(7) . . . . ?
C2 C3 C4 C5 -175.3(6) . . . . ?
C3 N1 C7 C8 88.8(6) . . . . ?
C3 N1 C7 C12 -90.6(6) . . . . ?
C3 C4 C5 N2 -2.7(10) . . . . ?
C3 C4 C5 C6 178.3(6) . . . . ?
C5 N2 C19 C20 80.7(7) . . . . ?
C5 N2 C19 C24 -104.5(6) . . . . ?
C7 N1 C3 C2 1.7(7) . . . . ?
C7 N1 C3 C4 -177.9(5) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C7 C8 C13 C14 -148.0(6) . . . . ?
C7 C8 C13 C15 87.1(7) . . . . ?
C7 C12 C16 C17 147.7(5) . . . . ?
C7 C12 C16 C18 -88.6(6) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C7 C12 C16 -179.3(5) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C8 C13 C14 31.1(8) . . . . ?
C9 C8 C13 C15 -93.8(7) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C11 C12 C7 -0.7(9) . . . . ?
C10 C11 C12 C16 178.6(5) . . . . ?
C11 C12 C16 C17 -31.6(8) . . . . ?
C11 C12 C16 C18 92.1(6) . . . . ?
C12 C7 C8 C9 0.6(8) . . . . ?
C12 C7 C8 C13 179.7(5) . . . . ?
C13 C8 C9 C10 -179.6(6) . . . . ?
C19 N2 C5 C4 177.1(5) . . . . ?
C19 N2 C5 C6 -3.9(8) . . . . ?
C19 C20 C21 C22 -5.3(9) . . . . ?
C19 C20 C25 C26 92.6(7) . . . . ?
C19 C20 C25 C27 -143.3(6) . . . . ?
C19 C24 C28 C29 -155.1(6) . . . . ?
C19 C24 C28 C30 81.4(7) . . . . ?
C20 C19 C24 Ag1 84.8(5) . . . . ?
C20 C19 C24 C23 -0.2(8) . . . . ?
C20 C19 C24 C28 -175.1(5) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C21 C20 C25 C26 -84.6(7) . . . . ?
C21 C20 C25 C27 39.6(8) . . . . ?
C21 C22 C23 C24 2.3(9) . . . . ?
C22 C23 C24 Ag1 -89.2(5) . . . . ?
C22 C23 C24 C19 -3.2(8) . . . . ?
C22 C23 C24 C28 171.7(5) . . . . ?
C23 C24 C28 C29 30.1(8) . . . . ?
C23 C24 C28 C30 -93.4(7) . . . . ?
C24 C19 C20 C21 4.4(8) . . . . ?
C24 C19 C20 C25 -172.9(5) . . . . ?
C25 C20 C21 C22 172.0(6) . . . . ?
C31 N3 C33 C34 97.9(6) . . . . ?
C31 N3 C33 C38 -76.8(7) . . . . ?
C32 N4 C45 Ag1 -157.3(5) . . . . ?
C32 N4 C45 C46 -84.1(7) . . . . ?
C32 N4 C45 C50 94.5(7) . . . . ?
C33 N3 C31 C32 -157.3(5) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C33 C34 C39 C40 146.1(6) . . . . ?
C33 C34 C39 C41 -90.3(7) . . . . ?
C33 C38 C42 C43 149.4(6) . . . . ?
C33 C38 C42 C44 -84.7(7) . . . . ?
C34 C33 C38 C37 -0.6(8) . . . . ?
C34 C33 C38 C42 176.1(5) . . . . ?
C34 C35 C36 C37 -1.2(10) . . . . ?
C35 C34 C39 C40 -34.5(8) . . . . ?
C35 C34 C39 C41 89.1(7) . . . . ?
C35 C36 C37 C38 0.9(10) . . . . ?
C36 C37 C38 C33 0.0(9) . . . . ?
C36 C37 C38 C42 -176.7(6) . . . . ?
C37 C38 C42 C43 -34.1(8) . . . . ?
C37 C38 C42 C44 91.9(7) . . . . ?
C38 C33 C34 C35 0.3(8) . . . . ?
C38 C33 C34 C39 179.7(5) . . . . ?
C39 C34 C35 C36 -178.8(6) . . . . ?
C45 N4 C32 C31 -169.0(5) . . . . ?
C45 C46 C47 C48 -3.5(10) . . . . ?
C45 C46 C51 C52 102.4(7) . . . . ?
C45 C46 C51 C53 -134.1(6) . . . . ?
C45 C50 C54 C55 88.5(7) . . . . ?
C45 C50 C54 C56 -147.0(6) . . . . ?
C46 C45 C50 C49 -0.8(8) . . . . ?
C46 C45 C50 C54 179.4(5) . . . . ?
C46 C47 C48 C49 0.9(11) . . . . ?
C47 C46 C51 C52 -71.7(8) . . . . ?
C47 C46 C51 C53 51.8(8) . . . . ?
C47 C48 C49 C50 1.8(10) . . . . ?
C48 C49 C50 C45 -1.8(9) . . . . ?
C48 C49 C50 C54 177.9(6) . . . . ?
C49 C50 C54 C55 -91.2(7) . . . . ?
C49 C50 C54 C56 33.3(9) . . . . ?
C50 C45 C46 Ag1 94.9(5) . . . . ?
C50 C45 C46 C47 3.4(8) . . . . ?
C50 C45 C46 C51 -170.8(5) . . . . ?
C51 C46 C47 C48 170.9(6) . . . . ?
O1 S1 N5 S2 -159.5(4) . . . . ?
O1 S1 C57 F1 79.3(5) . . . . ?
O1 S1 C57 F2 -161.8(5) . . . . ?
O1 S1 C57 F3 -40.0(6) . . . . ?
O2 S1 N5 S2 -22.1(5) . . . . ?
O2 S1 C57 F1 -45.0(5) . . . . ?
O2 S1 C57 F2 73.9(5) . . . . ?
O2 S1 C57 F3 -164.3(5) . . . . ?
O3 S2 N5 S1 -26.0(5) . . . . ?
O3 S2 C58 F4 -59.1(6) . . . . ?
O3 S2 C58 F5 59.5(6) . . . . ?
O3 S2 C58 F6 -178.6(5) . . . . ?
O4 S2 N5 S1 -162.9(4) . . . . ?
O4 S2 C58 F4 65.3(6) . . . . ?
O4 S2 C58 F5 -176.1(6) . . . . ?
O4 S2 C58 F6 -54.2(6) . . . . ?
N5 S1 C57 F1 -167.1(4) . . . . ?
N5 S1 C57 F2 -48.2(5) . . . . ?
N5 S1 C57 F3 73.6(5) . . . . ?
N5 S2 C58 F4 178.6(5) . . . . ?
N5 S2 C58 F5 -62.8(6) . . . . ?
N5 S2 C58 F6 59.1(6) . . . . ?
C57 S1 N5 S2 91.0(4) . . . . ?
C58 S2 N5 S1 87.9(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83966
2 0.16034
