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#$Date: 2016-06-13 12:53:20 +0300 (Mon, 13 Jun 2016) $
#$Revision: 183432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086525.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_4086525
loop_
_publ_author_name
'Wan, Kai Y.'
'Lough, Alan J.'
'Morris, Robert H.'
_publ_section_title
;
 Transition Metal Complexes of an
 (S,S)-1,2-Diphenylethylamine-Functionalized N-Heterocyclic Carbene: A New
 Member of the Asymmetric NHC Ligand Family
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1604
_journal_paper_doi               10.1021/acs.organomet.6b00031
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H19 Ag N3, F6 P, C4 H10 O'
_chemical_formula_sum            'C22 H29 Ag F6 N3 O P'
_chemical_formula_weight         604.32
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1182(3)
_cell_length_b                   12.9197(4)
_cell_length_c                   15.7571(5)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.59
_cell_volume                     2466.99(13)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.038
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
; 
 Flack x determined using 2241 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.045(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+2.1703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5351
_reflns_number_total             5693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00031_si_003.cif
_cod_data_source_block           Complex_10
_cod_database_code               4086525
_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_min   0.758
_shelx_estimated_absorpt_t_max   0.887
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.06156(3) 0.27374(3) 0.57058(2) 0.03029(11) Uani 1 1 d . . . . .
N1 N 0.2742(4) 0.3953(3) 0.6057(3) 0.0292(9) Uani 1 1 d . . . . .
N2 N 0.2107(4) 0.3320(3) 0.7212(3) 0.0336(9) Uani 1 1 d . . . . .
N3 N 0.4222(4) 0.2835(3) 0.4977(3) 0.0343(9) Uani 1 1 d . . . . .
H1N H 0.4352 0.2781 0.5490 0.047(17) Uiso 1 1 d R . . . .
H2N H 0.3595 0.2427 0.4868 0.045(18) Uiso 1 1 d R . . . .
C1 C 0.1916(4) 0.3363(3) 0.6366(3) 0.0263(9) Uani 1 1 d . . . . .
C2 C 0.3426(5) 0.4292(5) 0.6710(4) 0.0397(13) Uani 1 1 d . . . . .
H2A H 0.4058 0.4721 0.6658 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3013(5) 0.3890(5) 0.7427(3) 0.0406(13) Uani 1 1 d . . . . .
H3A H 0.3299 0.3984 0.7983 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1424(5) 0.2744(5) 0.7810(3) 0.0458(13) Uani 1 1 d . . . . .
H4A H 0.0748 0.2515 0.7525 0.069 Uiso 1 1 calc R U . . .
H4B H 0.1233 0.3190 0.8291 0.069 Uiso 1 1 calc R U . . .
H4C H 0.1833 0.2139 0.8015 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2845(4) 0.4231(4) 0.5153(3) 0.0265(10) Uani 1 1 d . . . . .
H5A H 0.2301 0.3797 0.4835 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2513(4) 0.5353(4) 0.5024(3) 0.0306(10) Uani 1 1 d . . . . .
C7 C 0.1430(5) 0.5568(5) 0.4799(4) 0.0417(13) Uani 1 1 d . . . . .
H7A H 0.0929 0.5017 0.4694 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1075(6) 0.6584(6) 0.4727(5) 0.0548(17) Uani 1 1 d . . . . .
H8A H 0.0333 0.6722 0.4568 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1775(7) 0.7389(6) 0.4879(5) 0.0593(19) Uani 1 1 d . . . . .
H9A H 0.1518 0.8082 0.4842 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2849(6) 0.7189(5) 0.5086(4) 0.0532(15) Uani 1 1 d . . . . .
H10A H 0.3346 0.7748 0.5174 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3221(5) 0.6180(5) 0.5167(4) 0.0423(13) Uani 1 1 d . . . . .
H11A H 0.3966 0.6052 0.5322 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3992(4) 0.3944(4) 0.4822(3) 0.0262(10) Uani 1 1 d . . . . .
H12A H 0.4551 0.4362 0.5140 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4131(4) 0.4164(4) 0.3881(3) 0.0297(11) Uani 1 1 d . . . . .
C14 C 0.4964(4) 0.4802(5) 0.3595(4) 0.0372(12) Uani 1 1 d . . . . .
H14A H 0.5421 0.5144 0.3997 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5155(5) 0.4960(5) 0.2735(4) 0.0464(15) Uani 1 1 d . . . . .
H15A H 0.5736 0.5402 0.2554 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4500(6) 0.4475(6) 0.2151(4) 0.0505(16) Uani 1 1 d . . . . .
H16A H 0.4629 0.4576 0.1562 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3665(6) 0.3849(6) 0.2414(4) 0.0514(16) Uani 1 1 d . . . . .
H17A H 0.3207 0.3522 0.2004 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3468(5) 0.3679(5) 0.3281(4) 0.0412(13) Uani 1 1 d . . . . .
H18A H 0.2887 0.3235 0.3456 0.049 Uiso 1 1 calc R U . . .
P1 P 0.22356(16) 0.05611(15) 0.40039(14) 0.0607(6) Uani 1 1 d . . . . .
F1 F 0.1001(4) 0.0519(7) 0.3702(5) 0.121(3) Uani 1 1 d . . . . .
F2 F 0.1876(6) 0.0057(5) 0.4877(4) 0.101(2) Uani 1 1 d . . . . .
F3 F 0.2004(4) 0.1674(4) 0.4418(4) 0.0885(17) Uani 1 1 d . . . . .
F4 F 0.2580(4) 0.1111(4) 0.3139(3) 0.0797(15) Uani 1 1 d . . . . .
F5 F 0.2521(5) -0.0530(4) 0.3623(4) 0.0873(18) Uani 1 1 d . . . . .
F6 F 0.3482(4) 0.0660(4) 0.4322(4) 0.0814(14) Uani 1 1 d . . . . .
O1S O 0.4289(8) 0.1544(5) 0.6479(5) 0.102(3) Uani 1 1 d . . . . .
C1S C 0.5238(18) 0.2050(17) 0.7790(15) 0.112(7) Uiso 0.65(2) 1 d . . P A 1
H1SA H 0.5946 0.1999 0.8089 0.168 Uiso 0.65(2) 1 calc R U P A 1
H1SB H 0.4658 0.1729 0.8135 0.168 Uiso 0.65(2) 1 calc R U P A 1
H1SC H 0.5058 0.2780 0.7695 0.168 Uiso 0.65(2) 1 calc R U P A 1
C2S C 0.5325(14) 0.1461(15) 0.6891(12) 0.092(6) Uiso 0.65(2) 1 d . . P A 1
H2SA H 0.5908 0.1781 0.6538 0.110 Uiso 0.65(2) 1 calc R U P A 1
H2SB H 0.5515 0.0724 0.6981 0.110 Uiso 0.65(2) 1 calc R U P A 1
C1SA C 0.565(2) 0.223(2) 0.7343(17) 0.070(7) Uiso 0.35(2) 1 d . . P A 2
H1SD H 0.5990 0.2267 0.7906 0.105 Uiso 0.35(2) 1 calc R U P A 2
H1SE H 0.5418 0.2925 0.7167 0.105 Uiso 0.35(2) 1 calc R U P A 2
H1SF H 0.6185 0.1957 0.6935 0.105 Uiso 0.35(2) 1 calc R U P A 2
C2SA C 0.459(2) 0.148(2) 0.7378(16) 0.067(8) Uiso 0.35(2) 1 d . . P A 2
H2SC H 0.4792 0.0770 0.7552 0.080 Uiso 0.35(2) 1 calc R U P A 2
H2SD H 0.4009 0.1756 0.7754 0.080 Uiso 0.35(2) 1 calc R U P A 2
C3S C 0.3356(11) 0.0880(8) 0.6583(7) 0.093(4) Uani 1 1 d . . . . .
H3SA H 0.2749 0.1126 0.6215 0.112 Uiso 1 1 calc R U . . .
H3SB H 0.3100 0.0918 0.7179 0.112 Uiso 1 1 calc R U . . .
C4S C 0.3612(11) -0.0206(7) 0.6370(8) 0.095(3) Uani 1 1 d . . . . .
H4SA H 0.2949 -0.0631 0.6444 0.142 Uiso 1 1 calc R U . . .
H4SB H 0.4197 -0.0460 0.6746 0.142 Uiso 1 1 calc R U . . .
H4SC H 0.3861 -0.0248 0.5779 0.142 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C1 Ag1 N3 176.97(18) . 4_456
C1 N1 C2 110.7(4) . .
C1 N1 C5 123.3(4) . .
C2 N1 C5 126.0(5) . .
C1 N2 C3 111.0(4) . .
C1 N2 C4 124.0(5) . .
C3 N2 C4 124.9(5) . .
C12 N3 Ag1 113.6(3) . 4_556
C12 N3 H1N 106.2 . .
Ag1 N3 H1N 108.2 4_556 .
C12 N3 H2N 111.2 . .
Ag1 N3 H2N 110.6 4_556 .
H1N N3 H2N 106.6 . .
N1 C1 N2 104.5(4) . .
N1 C1 Ag1 127.6(3) . .
N2 C1 Ag1 127.8(4) . .
C3 C2 N1 106.2(5) . .
C3 C2 H2A 126.9 . .
N1 C2 H2A 126.9 . .
C2 C3 N2 107.5(5) . .
C2 C3 H3A 126.2 . .
N2 C3 H3A 126.2 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 109.8(4) . .
N1 C5 C12 110.3(4) . .
C6 C5 C12 115.3(4) . .
N1 C5 H5A 107.0 . .
C6 C5 H5A 107.0 . .
C12 C5 H5A 107.0 . .
C7 C6 C11 118.1(5) . .
C7 C6 C5 118.5(5) . .
C11 C6 C5 123.3(5) . .
C8 C7 C6 120.3(6) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C9 C8 C7 121.0(6) . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C8 C9 C10 119.4(7) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 120.6(7) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C10 C11 C6 120.5(6) . .
C10 C11 H11A 119.7 . .
C6 C11 H11A 119.7 . .
N3 C12 C13 108.8(4) . .
N3 C12 C5 110.4(4) . .
C13 C12 C5 112.8(4) . .
N3 C12 H12A 108.2 . .
C13 C12 H12A 108.2 . .
C5 C12 H12A 108.2 . .
C14 C13 C18 118.0(5) . .
C14 C13 C12 120.8(5) . .
C18 C13 C12 121.0(5) . .
C13 C14 C15 121.9(6) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C16 C15 C14 119.5(6) . .
C16 C15 H15A 120.3 . .
C14 C15 H15A 120.3 . .
C17 C16 C15 120.0(5) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 121.0(6) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C13 C18 C17 119.6(6) . .
C13 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
F1 P1 F5 93.6(4) . .
F1 P1 F2 89.2(4) . .
F5 P1 F2 91.3(3) . .
F1 P1 F4 90.3(4) . .
F5 P1 F4 90.9(3) . .
F2 P1 F4 177.8(3) . .
F1 P1 F6 177.3(4) . .
F5 P1 F6 89.0(3) . .
F2 P1 F6 91.2(4) . .
F4 P1 F6 89.1(3) . .
F1 P1 F3 89.3(4) . .
F5 P1 F3 177.1(4) . .
F2 P1 F3 88.1(3) . .
F4 P1 F3 89.7(3) . .
F6 P1 F3 88.1(3) . .
C2S O1S C3S 127.1(10) . .
C3S O1S C2SA 93.3(12) . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S C1S 108.1(14) . .
O1S C2S H2SA 110.1 . .
C1S C2S H2SA 110.1 . .
O1S C2S H2SB 110.1 . .
C1S C2S H2SB 110.1 . .
H2SA C2S H2SB 108.4 . .
C2SA C1SA H1SD 109.5 . .
C2SA C1SA H1SE 109.5 . .
H1SD C1SA H1SE 109.5 . .
C2SA C1SA H1SF 109.5 . .
H1SD C1SA H1SF 109.5 . .
H1SE C1SA H1SF 109.5 . .
O1S C2SA C1SA 97.8(18) . .
O1S C2SA H2SC 112.2 . .
C1SA C2SA H2SC 112.2 . .
O1S C2SA H2SD 112.2 . .
C1SA C2SA H2SD 112.2 . .
H2SC C2SA H2SD 109.8 . .
O1S C3S C4S 112.2(10) . .
O1S C3S H3SA 109.2 . .
C4S C3S H3SA 109.2 . .
O1S C3S H3SB 109.2 . .
C4S C3S H3SB 109.2 . .
H3SA C3S H3SB 107.9 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.053(5) .
Ag1 N3 2.135(4) 4_456
N1 C1 1.349(7) .
N1 C2 1.392(7) .
N1 C5 1.474(6) .
N2 C1 1.355(6) .
N2 C3 1.364(8) .
N2 C4 1.457(7) .
N3 C12 1.479(7) .
N3 Ag1 2.135(4) 4_556
N3 H1N 0.8267 .
N3 H2N 0.9402 .
C2 C3 1.339(8) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.518(7) .
C5 C12 1.530(7) .
C5 H5A 1.0000 .
C6 C7 1.388(8) .
C6 C11 1.389(8) .
C7 C8 1.386(9) .
C7 H7A 0.9500 .
C8 C9 1.362(11) .
C8 H8A 0.9500 .
C9 C10 1.367(10) .
C9 H9A 0.9500 .
C10 C11 1.386(9) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.519(7) .
C12 H12A 1.0000 .
C13 C14 1.380(7) .
C13 C18 1.390(8) .
C14 C15 1.390(9) .
C14 H14A 0.9500 .
C15 C16 1.366(10) .
C15 H15A 0.9500 .
C16 C17 1.360(11) .
C16 H16A 0.9500 .
C17 C18 1.405(8) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
P1 F1 1.571(6) .
P1 F5 1.571(5) .
P1 F2 1.583(6) .
P1 F4 1.593(6) .
P1 F6 1.597(5) .
P1 F3 1.604(4) .
O1S C2S 1.418(18) .
O1S C3S 1.428(14) .
O1S C2SA 1.47(3) .
C1S C2S 1.61(3) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C1SA C2SA 1.60(4) .
C1SA H1SD 0.9800 .
C1SA H1SE 0.9800 .
C1SA H1SF 0.9800 .
C2SA H2SC 0.9900 .
C2SA H2SD 0.9900 .
C3S C4S 1.476(14) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N O1S 0.83 2.23 2.897(8) 137.4 .
N3 H2N F3 0.94 2.27 3.202(7) 169.1 .
N3 H2N F6 0.94 2.44 3.126(7) 129.3 .
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
C2 N1 C1 N2 -1.3(6) . . . .
C5 N1 C1 N2 -178.3(4) . . . .
C2 N1 C1 Ag1 175.8(4) . . . .
C5 N1 C1 Ag1 -1.2(7) . . . .
C3 N2 C1 N1 1.5(6) . . . .
C4 N2 C1 N1 -178.9(5) . . . .
C3 N2 C1 Ag1 -175.6(4) . . . .
C4 N2 C1 Ag1 4.1(7) . . . .
C1 N1 C2 C3 0.7(7) . . . .
C5 N1 C2 C3 177.6(5) . . . .
N1 C2 C3 N2 0.3(7) . . . .
C1 N2 C3 C2 -1.1(7) . . . .
C4 N2 C3 C2 179.3(6) . . . .
C1 N1 C5 C6 105.1(5) . . . .
C2 N1 C5 C6 -71.4(7) . . . .
C1 N1 C5 C12 -126.8(5) . . . .
C2 N1 C5 C12 56.7(7) . . . .
N1 C5 C6 C7 -93.7(6) . . . .
C12 C5 C6 C7 140.9(5) . . . .
N1 C5 C6 C11 82.5(6) . . . .
C12 C5 C6 C11 -42.9(7) . . . .
C11 C6 C7 C8 -0.4(9) . . . .
C5 C6 C7 C8 176.0(6) . . . .
C6 C7 C8 C9 -0.5(10) . . . .
C7 C8 C9 C10 1.7(11) . . . .
C8 C9 C10 C11 -2.1(11) . . . .
C9 C10 C11 C6 1.3(10) . . . .
C7 C6 C11 C10 0.0(9) . . . .
C5 C6 C11 C10 -176.2(5) . . . .
Ag1 N3 C12 C13 42.1(5) 4_556 . . .
Ag1 N3 C12 C5 166.4(3) 4_556 . . .
N1 C5 C12 N3 55.3(5) . . . .
C6 C5 C12 N3 -179.6(4) . . . .
N1 C5 C12 C13 177.2(4) . . . .
C6 C5 C12 C13 -57.7(6) . . . .
N3 C12 C13 C14 -114.0(5) . . . .
C5 C12 C13 C14 123.1(5) . . . .
N3 C12 C13 C18 61.9(7) . . . .
C5 C12 C13 C18 -60.9(7) . . . .
C18 C13 C14 C15 -0.5(9) . . . .
C12 C13 C14 C15 175.6(5) . . . .
C13 C14 C15 C16 0.2(9) . . . .
C14 C15 C16 C17 0.4(10) . . . .
C15 C16 C17 C18 -0.8(10) . . . .
C14 C13 C18 C17 0.1(9) . . . .
C12 C13 C18 C17 -176.0(6) . . . .
C16 C17 C18 C13 0.6(10) . . . .
C3S O1S C2S C1S -85.7(18) . . . .
C2SA O1S C2S C1S -31.7(17) . . . .
C2S O1S C2SA C1SA 41.1(16) . . . .
C3S O1S C2SA C1SA -179.2(15) . . . .
C2S O1S C3S C4S -58.9(17) . . . .
C2SA O1S C3S C4S -95.9(14) . . . .
