#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339150.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_4339150
loop_
_publ_author_name
'Reger, Daniel L.'
'Foley, Elizabeth A.'
'Semeniuc, Radu F.'
'Smith, Mark D.'
_publ_section_title
;
 Structural comparisons of silver(I) complexes of third-generation ligands
 built from tridentate (o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2)) versus
 bidentate poly(1-pyrazolyl)methane units
 (o-C(6)H(4)[CH(2)OCH(2)CH(pz)(2)](2)) (pz = pyrazolyl ring).
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11345
_journal_page_last               11355
_journal_paper_doi               10.1021/ic7017743
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C72 H81 Ag4 F9 N24 O15.5 S3'
_chemical_formula_weight         2229.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5708(6)
_cell_length_b                   28.5556(12)
_cell_length_c                   25.5868(11)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.289
_cell_volume                     9704.0(7)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88995
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.879
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         19856
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1168P)²+34.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                16003
_reflns_number_total             19856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017743-file001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72 H81 Ag4 F9 N24 O15.50 S3'
_cod_database_code               4339150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.24301(4) 0.562977(17) 0.24856(2) 0.03776(15) Uani 1 1 d . . .
Ag2 Ag 0.25814(4) 0.071005(17) 0.28385(2) 0.03687(15) Uani 1 1 d . . .
Ag3 Ag 0.49389(4) -0.291251(19) 0.25249(2) 0.03380(14) Uani 1 1 d . . .
Ag4 Ag 0.00195(4) 0.44425(2) 0.23926(2) 0.04279(17) Uani 1 1 d . . .
C11 C 0.4749(4) 0.4521(3) 0.3036(3) 0.0313(14) Uani 1 1 d . . .
H11 H 0.4909 0.4200 0.3104 0.038 Uiso 1 1 calc R . .
C12 C 0.5414(5) 0.4890(3) 0.3081(3) 0.0393(17) Uani 1 1 d . . .
H12 H 0.6126 0.4876 0.3186 0.047 Uiso 1 1 calc R . .
C13 C 0.4824(5) 0.5290(3) 0.2943(3) 0.0379(16) Uani 1 1 d . . .
H13 H 0.5086 0.5598 0.2939 0.045 Uiso 1 1 calc R . .
C21 C 0.2262(5) 0.4208(2) 0.1814(2) 0.0266(13) Uani 1 1 d . . .
H21 H 0.2458 0.3888 0.1851 0.032 Uiso 1 1 calc R . .
C22 C 0.1853(5) 0.4433(2) 0.1349(2) 0.0311(14) Uani 1 1 d . . .
H22 H 0.1701 0.4304 0.0999 0.037 Uiso 1 1 calc R . .
C23 C 0.1707(5) 0.4894(2) 0.1498(3) 0.0314(14) Uani 1 1 d . . .
H23 H 0.1439 0.5134 0.1254 0.038 Uiso 1 1 calc R . .
C31 C 0.2626(5) 0.4879(2) 0.3613(2) 0.0270(13) Uani 1 1 d . . .
H31 H 0.3312 0.4950 0.3756 0.032 Uiso 1 1 calc R . .
C32 C 0.1842(5) 0.4944(3) 0.3861(3) 0.0383(16) Uani 1 1 d . . .
H32 H 0.1863 0.5082 0.4201 0.046 Uiso 1 1 calc R . .
C33 C 0.1003(5) 0.4767(2) 0.3514(3) 0.0327(15) Uani 1 1 d . . .
H33 H 0.0347 0.4756 0.3590 0.039 Uiso 1 1 calc R . .
C41 C 0.0981(5) 0.1961(3) 0.3221(3) 0.0412(18) Uani 1 1 d . . .
H41 H 0.0901 0.2292 0.3216 0.049 Uiso 1 1 calc R . .
C42 C 0.0353(5) 0.1647(3) 0.3374(3) 0.048(2) Uani 1 1 d . . .
H42 H -0.0251 0.1706 0.3496 0.058 Uiso 1 1 calc R . .
C43 C 0.0796(5) 0.1209(3) 0.3311(3) 0.0390(17) Uani 1 1 d . . .
H43 H 0.0525 0.0917 0.3390 0.047 Uiso 1 1 calc R . .
C51 C 0.2408(5) 0.2043(2) 0.1914(3) 0.0301(14) Uani 1 1 d . . .
H51 H 0.2284 0.2370 0.1903 0.036 Uiso 1 1 calc R . .
C52 C 0.2382(5) 0.1754(2) 0.1482(3) 0.0326(15) Uani 1 1 d . . .
H52 H 0.2244 0.1838 0.1115 0.039 Uiso 1 1 calc R . .
C53 C 0.2609(5) 0.1305(2) 0.1705(3) 0.0308(14) Uani 1 1 d . . .
H53 H 0.2641 0.1029 0.1501 0.037 Uiso 1 1 calc R . .
C61 C 0.3582(5) 0.1580(3) 0.3778(3) 0.0362(16) Uani 1 1 d . . .
H61 H 0.3036 0.1545 0.3956 0.043 Uiso 1 1 calc R . .
C62 C 0.4584(6) 0.1511(3) 0.4000(3) 0.0465(19) Uani 1 1 d . . .
H62 H 0.4873 0.1407 0.4350 0.056 Uiso 1 1 calc R . .
C63 C 0.5080(5) 0.1629(3) 0.3592(3) 0.0386(16) Uani 1 1 d . . .
H63 H 0.5791 0.1623 0.3628 0.046 Uiso 1 1 calc R . .
C71 C 0.1667(5) 0.0050(2) 0.1766(3) 0.0360(16) Uani 1 1 d . . .
H71 H 0.1410 0.0314 0.1554 0.043 Uiso 1 1 calc R . .
C72 C 0.1746(5) -0.0398(3) 0.1559(3) 0.0388(16) Uani 1 1 d . . .
H72 H 0.1552 -0.0497 0.1198 0.047 Uiso 1 1 calc R . .
C73 C 0.2165(5) -0.0662(2) 0.1994(3) 0.0334(15) Uani 1 1 d . . .
H73 H 0.2332 -0.0985 0.1994 0.040 Uiso 1 1 calc R . .
C81 C 0.4842(5) 0.0291(2) 0.3296(3) 0.0347(15) Uani 1 1 d . . .
H81 H 0.5132 0.0594 0.3351 0.042 Uiso 1 1 calc R . .
C82 C 0.5397(5) -0.0125(3) 0.3374(3) 0.0377(16) Uani 1 1 d . . .
H82 H 0.6107 -0.0157 0.3484 0.045 Uiso 1 1 calc R . .
C83 C 0.4696(5) -0.0477(2) 0.3257(3) 0.0306(14) Uani 1 1 d . . .
H83 H 0.4822 -0.0805 0.3274 0.037 Uiso 1 1 calc R . .
C91 C 0.2586(6) -0.0166(3) 0.3857(3) 0.0425(18) Uani 1 1 d . . .
H91 H 0.3275 -0.0108 0.4008 0.051 Uiso 1 1 calc R . .
C92 C 0.1807(7) -0.0134(4) 0.4112(4) 0.077(4) Uani 1 1 d . . .
H92 H 0.1825 -0.0045 0.4472 0.092 Uiso 1 1 calc R . .
C93 C 0.0982(6) -0.0263(4) 0.3729(4) 0.071(3) Uani 1 1 d . . .
H93 H 0.0318 -0.0268 0.3794 0.085 Uiso 1 1 calc R . .
C101 C 0.0780(5) -0.3234(2) 0.3128(3) 0.0307(14) Uani 1 1 d . . .
H101 H 0.0735 -0.2914 0.3222 0.037 Uiso 1 1 calc R . .
C102 C 0.0086(6) -0.3573(3) 0.3153(3) 0.0438(18) Uani 1 1 d . . .
H102 H -0.0539 -0.3538 0.3262 0.053 Uiso 1 1 calc R . .
C103 C 0.0489(5) -0.3983(3) 0.2985(3) 0.0357(15) Uani 1 1 d . . .
H103 H 0.0169 -0.4280 0.2965 0.043 Uiso 1 1 calc R . .
C111 C 0.2195(5) -0.2915(2) 0.1897(3) 0.0293(14) Uani 1 1 d . . .
H111 H 0.2075 -0.2594 0.1960 0.035 Uiso 1 1 calc R . .
C112 C 0.2116(5) -0.3123(3) 0.1415(3) 0.0343(15) Uani 1 1 d . . .
H112 H 0.1932 -0.2979 0.1074 0.041 Uiso 1 1 calc R . .
C113 C 0.2362(5) -0.3595(3) 0.1524(3) 0.0326(15) Uani 1 1 d . . .
H113 H 0.2370 -0.3826 0.1258 0.039 Uiso 1 1 calc R . .
C121 C 0.3348(5) -0.3753(2) 0.3595(2) 0.0261(13) Uani 1 1 d . . .
H121 H 0.2785 -0.3873 0.3719 0.031 Uiso 1 1 calc R . .
C122 C 0.4326(5) -0.3822(2) 0.3819(3) 0.0315(14) Uani 1 1 d . . .
H122 H 0.4590 -0.4005 0.4126 0.038 Uiso 1 1 calc R . .
C123 C 0.4874(5) -0.3567(2) 0.3508(3) 0.0295(13) Uani 1 1 d . . .
H123 H 0.5587 -0.3544 0.3578 0.035 Uiso 1 1 calc R . .
C131 C 0.2837(4) 0.4475(2) 0.2765(2) 0.0207(11) Uani 1 1 d . . .
C132 C 0.2988(5) 0.3943(2) 0.2890(2) 0.0256(13) Uani 1 1 d . . .
H13A H 0.2346 0.3775 0.2761 0.031 Uiso 1 1 calc R . .
H13B H 0.3496 0.3815 0.2701 0.031 Uiso 1 1 calc R . .
C133 C 0.2535(5) 0.3681(2) 0.3695(3) 0.0316(14) Uani 1 1 d . . .
H13C H 0.2140 0.3444 0.3459 0.038 Uiso 1 1 calc R . .
H13D H 0.2073 0.3934 0.3755 0.038 Uiso 1 1 calc R . .
C134 C 0.3026(5) 0.3460(2) 0.4223(3) 0.0326(14) Uani 1 1 d . . .
C135 C 0.2913(6) 0.3672(3) 0.4691(3) 0.0416(17) Uani 1 1 d . . .
H135 H 0.2541 0.3955 0.4675 0.050 Uiso 1 1 calc R . .
C136 C 0.3326(7) 0.3482(3) 0.5178(3) 0.048(2) Uani 1 1 d . . .
H136 H 0.3249 0.3636 0.5496 0.057 Uiso 1 1 calc R . .
C137 C 0.3848(7) 0.3072(3) 0.5207(3) 0.0461(19) Uani 1 1 d . . .
H137 H 0.4132 0.2939 0.5544 0.055 Uiso 1 1 calc R . .
C138 C 0.3964(6) 0.2849(3) 0.4741(3) 0.0390(16) Uani 1 1 d . . .
H138 H 0.4321 0.2561 0.4763 0.047 Uiso 1 1 calc R . .
C139 C 0.3562(5) 0.3041(2) 0.4245(3) 0.0327(15) Uani 1 1 d . . .
C140 C 0.3695(5) 0.2792(2) 0.3740(3) 0.0360(15) Uani 1 1 d . . .
H14A H 0.3908 0.3018 0.3491 0.043 Uiso 1 1 calc R . .
H14B H 0.4219 0.2547 0.3827 0.043 Uiso 1 1 calc R . .
C141 C 0.2681(5) 0.2451(2) 0.2956(3) 0.0303(14) Uani 1 1 d . . .
H14C H 0.3275 0.2570 0.2829 0.036 Uiso 1 1 calc R . .
H14D H 0.2070 0.2589 0.2731 0.036 Uiso 1 1 calc R . .
C142 C 0.2638(4) 0.1909(2) 0.2908(2) 0.0236(12) Uani 1 1 d . . .
C151 C 0.2787(4) -0.0483(2) 0.2968(3) 0.0240(12) Uani 1 1 d . . .
C152 C 0.2869(5) -0.1024(2) 0.3024(3) 0.0304(14) Uani 1 1 d . . .
H15A H 0.2215 -0.1171 0.2867 0.036 Uiso 1 1 calc R . .
H15B H 0.3383 -0.1144 0.2833 0.036 Uiso 1 1 calc R . .
C153 C 0.3148(6) -0.1631(2) 0.3621(3) 0.0335(15) Uani 1 1 d . . .
H15C H 0.3733 -0.1762 0.3495 0.040 Uiso 1 1 calc R . .
H15D H 0.2528 -0.1762 0.3396 0.040 Uiso 1 1 calc R . .
C154 C 0.3205(5) -0.1769(2) 0.4191(2) 0.0276(13) Uani 1 1 d . . .
C155 C 0.3045(5) -0.1454(2) 0.4575(3) 0.0345(15) Uani 1 1 d . . .
H155 H 0.2903 -0.1136 0.4481 0.041 Uiso 1 1 calc R . .
C156 C 0.3090(6) -0.1599(3) 0.5099(3) 0.0382(16) Uani 1 1 d . . .
H156 H 0.2971 -0.1382 0.5360 0.046 Uiso 1 1 calc R . .
C157 C 0.3308(6) -0.2058(3) 0.5235(3) 0.0414(17) Uani 1 1 d . . .
H157 H 0.3356 -0.2156 0.5594 0.050 Uiso 1 1 calc R . .
C158 C 0.3458(5) -0.2377(3) 0.4856(3) 0.0367(15) Uani 1 1 d . . .
H158 H 0.3598 -0.2695 0.4953 0.044 Uiso 1 1 calc R . .
C159 C 0.3405(4) -0.2238(2) 0.4333(2) 0.0259(13) Uani 1 1 d . . .
C160 C 0.3527(5) -0.2597(2) 0.3923(3) 0.0286(13) Uani 1 1 d . . .
H16A H 0.4025 -0.2488 0.3717 0.034 Uiso 1 1 calc R . .
H16B H 0.3770 -0.2895 0.4101 0.034 Uiso 1 1 calc R . .
C161 C 0.2532(5) -0.2703(2) 0.3018(3) 0.0288(13) Uani 1 1 d . . .
H16C H 0.3150 -0.2562 0.2937 0.035 Uiso 1 1 calc R . .
H16D H 0.1945 -0.2529 0.2816 0.035 Uiso 1 1 calc R . .
C162 C 0.2461(4) -0.3222(2) 0.2839(2) 0.0232(12) Uani 1 1 d . . .
N11 N 0.3856(4) 0.51843(18) 0.2817(2) 0.0283(11) Uani 1 1 d . . .
N12 N 0.3816(4) 0.47101(17) 0.2871(2) 0.0234(10) Uani 1 1 d . . .
N21 N 0.1986(4) 0.49554(17) 0.2020(2) 0.0272(11) Uani 1 1 d . . .
N22 N 0.2338(4) 0.45267(17) 0.2214(2) 0.0227(10) Uani 1 1 d . . .
N31 N 0.1229(4) 0.46134(19) 0.3057(2) 0.0288(11) Uani 1 1 d . . .
N32 N 0.2245(4) 0.46926(17) 0.3120(2) 0.0224(10) Uani 1 1 d . . .
N41 N 0.1628(4) 0.12539(19) 0.3131(2) 0.0300(12) Uani 1 1 d . . .
N42 N 0.1745(4) 0.17233(18) 0.3076(2) 0.0249(11) Uani 1 1 d . . .
N51 N 0.2770(4) 0.13147(17) 0.2234(2) 0.0267(11) Uani 1 1 d . . .
N52 N 0.2642(4) 0.17751(16) 0.23586(19) 0.0224(10) Uani 1 1 d . . .
N61 N 0.4447(4) 0.1752(2) 0.3148(2) 0.0305(12) Uani 1 1 d . . .
N62 N 0.3513(4) 0.17051(18) 0.3266(2) 0.0234(10) Uani 1 1 d . . .
N71 N 0.2300(4) -0.03726(17) 0.2427(2) 0.0282(11) Uani 1 1 d . . .
N72 N 0.1989(4) 0.00660(19) 0.2283(2) 0.0347(13) Uani 1 1 d . . .
N81 N 0.3785(4) -0.02633(17) 0.3112(2) 0.0243(11) Uani 1 1 d . . .
N82 N 0.3873(4) 0.02132(18) 0.3136(2) 0.0304(12) Uani 1 1 d . . .
N91 N 0.1193(4) -0.0376(2) 0.3268(3) 0.0449(16) Uani 1 1 d . . .
N92 N 0.2196(4) -0.02959(18) 0.3343(2) 0.0295(12) Uani 1 1 d . . .
N101 N 0.1375(4) -0.39054(18) 0.2856(2) 0.0273(11) Uani 1 1 d . . .
N102 N 0.1548(4) -0.34368(16) 0.29462(19) 0.0213(10) Uani 1 1 d . . .
N111 N 0.2583(4) -0.3678(2) 0.2045(2) 0.0315(12) Uani 1 1 d . . .
N112 N 0.2478(4) -0.32524(17) 0.2277(2) 0.0233(10) Uani 1 1 d . . .
N121 N 0.4263(4) -0.33616(18) 0.3101(2) 0.0240(10) Uani 1 1 d . . .
N122 N 0.3317(4) -0.34773(16) 0.31540(19) 0.0203(10) Uani 1 1 d . . .
O1 O 0.3310(3) 0.38697(15) 0.34458(17) 0.0272(9) Uani 1 1 d . . .
O2 O 0.2744(3) 0.25830(17) 0.34937(18) 0.0340(10) Uani 1 1 d . . .
O3 O 0.3143(4) -0.11300(14) 0.35658(17) 0.0297(10) Uani 1 1 d . . .
O4 O 0.2554(3) -0.26656(15) 0.35691(17) 0.0295(10) Uani 1 1 d . . .
S1 S 0.38295(13) -0.18697(6) 0.18748(7) 0.0312(4) Uani 1 1 d D . .
O11 O 0.4203(4) -0.23440(16) 0.1867(2) 0.0421(12) Uani 1 1 d D . .
O12 O 0.4578(5) -0.1513(2) 0.1983(3) 0.069(2) Uani 1 1 d D . .
O13 O 0.2984(4) -0.18215(17) 0.2136(2) 0.0425(12) Uani 1 1 d D . .
C171 C 0.3267(6) -0.1773(2) 0.1174(3) 0.0411(17) Uani 1 1 d D . .
F11 F 0.2886(5) -0.13419(17) 0.11002(19) 0.0668(16) Uani 1 1 d D . .
F12 F 0.2522(4) -0.20679(19) 0.1004(2) 0.0624(14) Uani 1 1 d D . .
F13 F 0.3943(4) -0.18220(18) 0.08703(19) 0.0589(13) Uani 1 1 d D . .
S2 S 0.60079(13) -0.19131(5) 0.32941(7) 0.0307(3) Uani 1 1 d . . .
O21 O 0.5489(4) -0.23606(18) 0.3244(2) 0.0451(13) Uani 1 1 d . . .
O22 O 0.5377(5) -0.1512(2) 0.3262(3) 0.0576(16) Uani 1 1 d . . .
O23 O 0.6819(4) -0.18813(16) 0.3010(2) 0.0379(11) Uani 1 1 d . . .
C172 C 0.6648(7) -0.1916(3) 0.3999(3) 0.0462(19) Uani 1 1 d . . .
F21 F 0.7180(5) -0.15233(18) 0.4118(2) 0.0686(16) Uani 1 1 d . . .
F22 F 0.7290(4) -0.22660(19) 0.4108(2) 0.0675(15) Uani 1 1 d . . .
F23 F 0.5989(5) -0.19454(19) 0.4316(2) 0.0669(15) Uani 1 1 d . . .
S3A S -0.0046(6) -0.1786(2) 0.2706(4) 0.111(4) Uani 0.65 1 d PD A 1
O31A O 0.0525(8) -0.1359(4) 0.2685(8) 0.145(8) Uani 0.65 1 d PD . 1
O32A O 0.0455(9) -0.2193(3) 0.2561(6) 0.095(4) Uani 0.65 1 d PD A 1
O33A O -0.1082(6) -0.1741(4) 0.2426(6) 0.107(6) Uani 0.65 1 d PD A 1
C173 C -0.0118(10) -0.1880(5) 0.3398(6) 0.097(8) Uani 0.65 1 d PD A 1
F31 F -0.0624(8) -0.2281(4) 0.3448(7) 0.135(6) Uani 0.65 1 d PD A 1
F32 F -0.0646(12) -0.1553(7) 0.3582(8) 0.186(11) Uani 0.65 1 d PD A 1
F33 F 0.0744(11) -0.1918(7) 0.3743(8) 0.143(9) Uani 0.65 1 d PD A 1
S3B S -0.0070(7) -0.1807(4) 0.2855(5) 0.059(3) Uani 0.35 1 d PDU B 2
O31B O -0.0686(11) -0.1407(5) 0.2661(6) 0.053(4) Uani 0.35 1 d PD B 2
O32B O 0.0951(9) -0.1771(6) 0.2780(7) 0.062(5) Uani 0.35 1 d PDU B 2
O33B O -0.0516(15) -0.2260(5) 0.2728(10) 0.088(8) Uani 0.35 1 d PD B 2
C174 C 0.0105(15) -0.1765(6) 0.3581(7) 0.078(12) Uani 0.35 1 d PDU B 2
F31B F 0.0562(14) -0.1360(5) 0.3753(7) 0.082(5) Uani 0.35 1 d PD B 2
F32B F -0.0748(18) -0.1762(10) 0.3748(11) 0.137(16) Uani 0.35 1 d PD B 2
F33B F 0.068(2) -0.2101(9) 0.3835(10) 0.098(11) Uani 0.35 1 d PD B 2
C201 C -0.4663(10) -0.9286(4) -0.0459(4) 0.083(3) Uani 0.671(13) 1 d P C 3
H20A H -0.4940 -0.9074 -0.0237 0.124 Uiso 0.671(13) 1 d PR C 3
H20B H -0.4259 -0.9115 -0.0661 0.124 Uiso 0.671(13) 1 d PR C 3
H20C H -0.5200 -0.9441 -0.0699 0.124 Uiso 0.671(13) 1 d PR C 3
C202 C -0.3544(12) -0.9996(6) -0.0392(5) 0.118(6) Uani 0.671(13) 1 d P C 3
H20D H -0.3157 -1.0204 -0.0133 0.178 Uiso 0.671(13) 1 d PR C 3
H20E H -0.4049 -1.0172 -0.0630 0.178 Uiso 0.671(13) 1 d PR C 3
H20F H -0.3108 -0.9845 -0.0591 0.178 Uiso 0.671(13) 1 d PR C 3
C203 C -0.4037(11) -0.9637(5) -0.0118(5) 0.057(4) Uani 0.671(13) 1 d P C 3
O201 O -0.3997(9) -0.9668(4) 0.0354(4) 0.076(4) Uani 0.671(13) 1 d P C 3
C211 C -0.4663(10) -0.9286(4) -0.0459(4) 0.083(3) Uani 0.329(13) 1 d P C 4
H21A H -0.5384 -0.9213 -0.0541 0.124 Uiso 0.329(13) 1 d PR C 4
H21B H -0.4387 -0.9173 -0.0107 0.124 Uiso 0.329(13) 1 d PR C 4
H21C H -0.4359 -0.9118 -0.0714 0.124 Uiso 0.329(13) 1 d PR C 4
C212 C -0.3544(12) -0.9996(6) -0.0392(5) 0.118(6) Uani 0.329(13) 1 d P C 4
H21D H -0.3588 -1.0334 -0.0449 0.178 Uiso 0.329(13) 1 d PR C 4
H21E H -0.3161 -0.9874 -0.0654 0.178 Uiso 0.329(13) 1 d PR C 4
H21F H -0.3189 -0.9930 -0.0047 0.178 Uiso 0.329(13) 1 d PR C 4
C213 C -0.452(2) -0.9807(13) -0.0507(10) 0.062(9) Uani 0.329(13) 1 d P C 4
O211 O -0.5160(15) -1.0106(7) -0.0664(7) 0.059(6) Uani 0.329(13) 1 d P C 4
C301 C 0.021(3) -0.1466(13) 0.1274(14) 0.154(4) Uiso 0.50 1 d PD D 5
H30A H 0.0916 -0.1431 0.1253 0.230 Uiso 0.50 1 calc PR D 5
H30B H 0.0144 -0.1453 0.1648 0.230 Uiso 0.50 1 calc PR D 5
H30C H -0.0188 -0.1212 0.1074 0.230 Uiso 0.50 1 calc PR D 5
C302 C -0.018(4) -0.1934(13) 0.1036(12) 0.154(4) Uiso 0.50 1 d PD D 5
H30D H 0.0225 -0.2196 0.1218 0.184 Uiso 0.50 1 calc PR D 5
H30E H -0.0896 -0.1982 0.1060 0.184 Uiso 0.50 1 calc PR D 5
O303 O -0.008(2) -0.1894(9) 0.0466(10) 0.154(4) Uiso 0.50 1 d PD D 5
C304 C -0.035(3) -0.2335(12) 0.0134(13) 0.154(4) Uiso 0.50 1 d PD D 5
H30F H -0.1070 -0.2343 -0.0043 0.184 Uiso 0.50 1 calc PR D 5
H30G H -0.0171 -0.2623 0.0348 0.184 Uiso 0.50 1 calc PR D 5
C305 C 0.034(3) -0.2255(13) -0.0268(14) 0.154(4) Uiso 0.50 1 d PD D 5
H30H H 0.0410 -0.1918 -0.0326 0.230 Uiso 0.50 1 calc PR D 5
H30I H 0.0050 -0.2407 -0.0608 0.230 Uiso 0.50 1 calc PR D 5
H30J H 0.1009 -0.2389 -0.0126 0.230 Uiso 0.50 1 calc PR D 5
C311 C 0.035(3) -0.1667(13) 0.1410(15) 0.154(4) Uiso 0.50 1 d PD E 6
H31A H 0.0558 -0.1893 0.1699 0.230 Uiso 0.50 1 calc PR E 6
H31B H 0.0067 -0.1389 0.1548 0.230 Uiso 0.50 1 calc PR E 6
H31C H 0.0937 -0.1576 0.1264 0.230 Uiso 0.50 1 calc PR E 6
C312 C -0.042(3) -0.1882(12) 0.0983(16) 0.154(4) Uiso 0.50 1 d PD E 6
H31D H -0.0621 -0.1657 0.0686 0.184 Uiso 0.50 1 calc PR E 6
H31E H -0.1021 -0.1965 0.1124 0.184 Uiso 0.50 1 calc PR E 6
O313 O 0.0012(19) -0.2312(9) 0.0783(10) 0.154(4) Uiso 0.50 1 d PD E 6
C314 C -0.081(2) -0.2509(12) 0.0362(14) 0.154(4) Uiso 0.50 1 d PD E 6
H31F H -0.1099 -0.2271 0.0093 0.184 Uiso 0.50 1 calc PR E 6
H31G H -0.1351 -0.2652 0.0516 0.184 Uiso 0.50 1 calc PR E 6
C315 C -0.0203(13) -0.2877(6) 0.0132(7) 0.154(4) Uiso 0.50 1 d PD E 6
H31H H 0.0492 -0.2768 0.0166 0.230 Uiso 0.50 1 calc PR E 6
H31I H -0.0505 -0.2927 -0.0246 0.230 Uiso 0.50 1 calc PR E 6
H31J H -0.0208 -0.3171 0.0328 0.230 Uiso 0.50 1 calc PR E 6
O401 O 0.4746(13) -0.4952(6) -0.0167(7) 0.139(6) Uiso 0.25 1 d PRD . 7
C401 C 0.4709(13) -0.5450(6) -0.0013(7) 0.139(6) Uiso 0.50 1 d PRD . 7
H40A H 0.5135 -0.5486 0.0334 0.167 Uiso 0.50 1 d PR E 7
H40B H 0.5003 -0.5622 -0.0264 0.167 Uiso 0.50 1 d PR E 7
C402 C 0.374(2) -0.5676(13) 0.0014(16) 0.139(6) Uiso 0.50 1 d PD F 7
H40C H 0.3801 -0.6001 0.0111 0.209 Uiso 0.50 1 d PR F 7
H40D H 0.3452 -0.5507 0.0270 0.209 Uiso 0.50 1 d PR F 7
H40E H 0.3319 -0.5644 -0.0334 0.209 Uiso 0.50 1 d PR F 7
O411 O 0.4746(13) -0.4952(6) -0.0167(7) 0.139(6) Uiso 0.25 1 d PD . 8
C411 C 0.424(3) -0.5270(10) 0.0135(15) 0.139(6) Uiso 0.50 1 d PD . 8
H41A H 0.3576 -0.5318 -0.0073 0.167 Uiso 0.50 1 d PR . 8
H41B H 0.4163 -0.5111 0.0454 0.167 Uiso 0.50 1 d PR . 8
C412 C 0.462(3) -0.5750(11) 0.0317(16) 0.139(6) Uiso 0.50 1 d PD G 8
H41C H 0.4168 -0.5901 0.0507 0.209 Uiso 0.50 1 d PR G 8
H41D H 0.4674 -0.5933 0.0009 0.209 Uiso 0.50 1 d PR G 8
H41E H 0.5273 -0.5722 0.0547 0.209 Uiso 0.50 1 d PR G 8
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
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
N21 Ag1 N101 125.74(19) . 1_565
N21 Ag1 N111 120.66(19) . 1_565
N101 Ag1 N111 80.37(18) 1_565 1_565
N21 Ag1 N11 80.75(18) . .
N101 Ag1 N11 135.10(19) 1_565 .
N111 Ag1 N11 119.7(2) 1_565 .
N41 Ag2 N82 141.4(2) . .
N41 Ag2 N72 126.2(2) . .
N82 Ag2 N72 81.88(19) . .
N41 Ag2 N51 81.95(18) . .
N82 Ag2 N51 119.78(19) . .
N72 Ag2 N51 104.13(19) . .
N61 Ag3 N121 120.7(2) 2_645 .
N61 Ag3 O11 85.35(19) 2_645 .
N121 Ag3 O11 131.87(17) . .
N61 Ag3 O21 138.29(18) 2_645 .
N121 Ag3 O21 88.69(17) . .
O11 Ag3 O21 96.40(19) . .
N31 Ag4 N91 153.1(2) . 2
N31 Ag4 O31A 116.8(4) . 2
N91 Ag4 O31A 89.5(4) 2 2
N12 C11 C12 106.0(6) . .
C11 C12 C13 105.8(6) . .
N11 C13 C12 111.4(6) . .
N22 C21 C22 107.3(6) . .
C21 C22 C23 105.0(6) . .
N21 C23 C22 112.0(6) . .
C32 C31 N32 107.4(6) . .
C31 C32 C33 105.7(6) . .
N31 C33 C32 111.9(6) . .
C42 C41 N42 108.1(7) . .
C41 C42 C43 104.2(6) . .
N41 C43 C42 111.9(7) . .
N52 C51 C52 107.5(6) . .
C51 C52 C53 104.7(6) . .
N51 C53 C52 111.7(5) . .
N62 C61 C62 107.7(6) . .
C61 C62 C63 104.2(7) . .
N61 C63 C62 112.3(6) . .
N72 C71 C72 112.3(6) . .
C73 C72 C71 104.4(7) . .
N71 C73 C72 107.0(6) . .
N82 C81 C82 112.1(6) . .
C83 C82 C81 105.2(6) . .
N81 C83 C82 106.3(6) . .
C92 C91 N92 107.3(7) . .
C91 C92 C93 103.9(8) . .
N91 C93 C92 114.3(7) . .
N102 C101 C102 107.6(6) . .
C101 C102 C103 105.2(6) . .
N101 C103 C102 111.7(6) . .
C112 C111 N112 107.3(6) . .
C111 C112 C113 105.6(6) . .
N111 C113 C112 111.5(6) . .
C122 C121 N122 107.2(5) . .
C121 C122 C123 105.8(6) . .
N121 C123 C122 111.0(6) . .
N22 C131 N12 111.1(5) . .
N22 C131 N32 110.7(5) . .
N12 C131 N32 106.4(4) . .
N22 C131 C132 108.5(5) . .
N12 C131 C132 109.5(5) . .
N32 C131 C132 110.6(5) . .
O1 C132 C131 110.5(5) . .
O1 C133 C134 108.8(5) . .
C135 C134 C139 119.5(6) . .
C135 C134 C133 118.9(6) . .
C139 C134 C133 121.6(6) . .
C136 C135 C134 121.3(7) . .
C137 C136 C135 120.0(7) . .
C136 C137 C138 119.9(7) . .
C137 C138 C139 120.7(7) . .
C138 C139 C134 118.7(6) . .
C138 C139 C140 120.0(7) . .
C134 C139 C140 121.3(6) . .
O2 C140 C139 108.3(5) . .
O2 C141 C142 109.7(5) . .
N52 C142 N62 109.7(5) . .
N52 C142 N42 110.8(5) . .
N62 C142 N42 106.6(5) . .
N52 C142 C141 109.3(5) . .
N62 C142 C141 109.5(5) . .
N42 C142 C141 110.9(5) . .
N71 C151 N81 111.3(5) . .
N71 C151 N92 110.0(5) . .
N81 C151 N92 106.2(5) . .
N71 C151 C152 108.4(5) . .
N81 C151 C152 110.9(5) . .
N92 C151 C152 109.9(5) . .
O3 C152 C151 107.8(5) . .
O3 C153 C154 110.9(5) . .
C155 C154 C159 119.3(6) . .
C155 C154 C153 122.5(6) . .
C159 C154 C153 118.2(6) . .
C154 C155 C156 120.6(6) . .
C157 C156 C155 119.5(6) . .
C156 C157 C158 120.6(7) . .
C157 C158 C159 120.3(7) . .
C158 C159 C154 119.7(6) . .
C158 C159 C160 119.1(6) . .
C154 C159 C160 121.1(6) . .
O4 C160 C159 108.2(5) . .
O4 C161 C162 110.9(5) . .
N112 C162 N102 110.5(5) . .
N112 C162 N122 110.2(5) . .
N102 C162 N122 107.2(4) . .
N112 C162 C161 109.8(5) . .
N102 C162 C161 110.5(5) . .
N122 C162 C161 108.6(5) . .
C13 N11 N12 105.1(5) . .
C13 N11 Ag1 132.5(5) . .
N12 N11 Ag1 122.2(4) . .
C11 N12 N11 111.7(5) . .
C11 N12 C131 128.8(5) . .
N11 N12 C131 119.4(5) . .
C23 N21 N22 104.6(5) . .
C23 N21 Ag1 129.1(4) . .
N22 N21 Ag1 122.1(4) . .
C21 N22 N21 111.1(5) . .
C21 N22 C131 128.1(5) . .
N21 N22 C131 120.3(5) . .
C33 N31 N32 104.4(5) . .
C33 N31 Ag4 119.1(4) . .
N32 N31 Ag4 135.2(4) . .
C31 N32 N31 110.5(5) . .
C31 N32 C131 125.7(5) . .
N31 N32 C131 121.5(5) . .
C43 N41 N42 105.1(5) . .
C43 N41 Ag2 130.3(5) . .
N42 N41 Ag2 124.0(4) . .
C41 N42 N41 110.7(5) . .
C41 N42 C142 128.7(6) . .
N41 N42 C142 120.5(5) . .
C53 N51 N52 104.8(5) . .
C53 N51 Ag2 129.3(4) . .
N52 N51 Ag2 120.8(4) . .
C51 N52 N51 111.4(5) . .
C51 N52 C142 128.0(5) . .
N51 N52 C142 120.0(5) . .
C63 N61 N62 104.6(5) . .
C63 N61 Ag3 119.1(4) . 2_655
N62 N61 Ag3 135.1(4) . 2_655
C61 N62 N61 111.1(5) . .
C61 N62 C142 127.0(5) . .
N61 N62 C142 119.5(5) . .
N72 N71 C73 110.9(5) . .
N72 N71 C151 121.5(5) . .
C73 N71 C151 127.3(5) . .
C71 N72 N71 105.4(6) . .
C71 N72 Ag2 129.6(5) . .
N71 N72 Ag2 120.6(4) . .
C83 N81 N82 111.7(5) . .
C83 N81 C151 127.9(5) . .
N82 N81 C151 120.3(5) . .
C81 N82 N81 104.8(5) . .
C81 N82 Ag2 131.0(4) . .
N81 N82 Ag2 123.7(4) . .
C93 N91 N92 103.2(6) . .
C93 N91 Ag4 119.4(5) . 2_545
N92 N91 Ag4 137.1(5) . 2_545
N91 N92 C91 111.3(6) . .
N91 N92 C151 120.8(5) . .
C91 N92 C151 124.9(5) . .
C103 N101 N102 104.7(5) . .
C103 N101 Ag1 132.8(5) . 1_545
N102 N101 Ag1 122.3(4) . 1_545
C101 N102 N101 110.9(5) . .
C101 N102 C162 129.0(5) . .
N101 N102 C162 120.1(5) . .
C113 N111 N112 104.8(5) . .
C113 N111 Ag1 128.3(5) . 1_545
N112 N111 Ag1 121.3(4) . 1_545
C111 N112 N111 110.8(5) . .
C111 N112 C162 127.3(5) . .
N111 N112 C162 120.5(5) . .
C123 N121 N122 105.3(5) . .
C123 N121 Ag3 119.1(4) . .
N122 N121 Ag3 135.6(4) . .
N121 N122 C121 110.7(5) . .
N121 N122 C162 118.9(5) . .
C121 N122 C162 128.8(5) . .
C132 O1 C133 113.3(5) . .
C141 O2 C140 113.9(5) . .
C152 O3 C153 108.0(5) . .
C161 O4 C160 117.7(5) . .
O12 S1 O11 115.7(4) . .
O12 S1 O13 116.3(4) . .
O11 S1 O13 114.1(3) . .
O12 S1 C171 102.8(4) . .
O11 S1 C171 101.8(3) . .
O13 S1 C171 103.2(3) . .
S1 O11 Ag3 135.9(3) . .
F12 C171 F13 108.3(6) . .
F12 C171 F11 107.1(6) . .
F13 C171 F11 107.9(6) . .
F12 C171 S1 111.6(5) . .
F13 C171 S1 111.2(5) . .
F11 C171 S1 110.6(5) . .
O22 S2 O23 115.7(4) . .
O22 S2 O21 115.3(4) . .
O23 S2 O21 114.7(3) . .
O22 S2 C172 102.6(4) . .
O23 S2 C172 103.9(4) . .
O21 S2 C172 101.9(3) . .
S2 O21 Ag3 135.1(3) . .
F22 C172 F23 108.8(7) . .
F22 C172 F21 106.6(7) . .
F23 C172 F21 108.2(7) . .
F22 C172 S2 111.8(5) . .
F23 C172 S2 111.0(6) . .
F21 C172 S2 110.3(5) . .
O32A S3A O33A 114.1(9) . .
O32A S3A O31A 112.8(9) . .
O33A S3A O31A 112.3(8) . .
O32A S3A C173 104.9(8) . .
O33A S3A C173 104.7(9) . .
O31A S3A C173 107.2(10) . .
S3A O31A Ag4 130.3(8) . 2_545
F33 C173 F32 107.0(14) . .
F33 C173 F31 105.3(14) . .
F32 C173 F31 104.0(14) . .
F33 C173 S3A 116.6(12) . .
F32 C173 S3A 112.7(13) . .
F31 C173 S3A 110.2(12) . .
O33B S3B O32B 113.9(12) . .
O33B S3B O31B 116.6(11) . .
O32B S3B O31B 113.7(11) . .
O33B S3B C174 104.5(12) . .
O32B S3B C174 101.7(10) . .
O31B S3B C174 104.1(10) . .
F32B C174 F33B 108.3(17) . .
F32B C174 F31B 105.3(17) . .
F33B C174 F31B 106.1(17) . .
F32B C174 S3B 113.2(15) . .
F33B C174 S3B 113.3(14) . .
F31B C174 S3B 110.1(12) . .
O201 C203 C201 123.2(13) . .
O201 C203 C202 119.6(13) . .
C201 C203 C202 116.8(12) . .
O303 C302 C301 103(2) . .
C302 O303 C304 115(2) . .
O303 C304 C305 98.0(19) . .
C311 C312 O313 109(2) . .
C314 O313 C312 105.8(19) . .
O313 C314 C315 99.0(17) . .
O401 O401 C401 73.8(19) 3_645 3_645
O401 O401 C401 64.7(19) 3_645 .
C401 O401 C401 138.5(15) 3_645 .
O401 C401 C402 140(3) 3_645 .
O401 C401 O401 41.5(15) 3_645 .
C402 C401 O401 120.8(17) . .
O411 C411 C412 97(3) 3_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.279(5) .
Ag1 N101 2.296(5) 1_565
Ag1 N111 2.307(6) 1_565
Ag1 N11 2.326(5) .
Ag2 N41 2.245(5) .
Ag2 N82 2.262(5) .
Ag2 N72 2.362(6) .
Ag2 N51 2.367(5) .
Ag3 N61 2.273(6) 2_645
Ag3 N121 2.283(5) .
Ag3 O11 2.404(5) .
Ag3 O21 2.421(5) .
Ag4 N31 2.163(5) .
Ag4 N91 2.165(6) 2
Ag4 O31A 2.401(12) 2
C11 N12 1.361(8) .
C11 C12 1.376(10) .
C12 C13 1.396(11) .
C13 N11 1.321(8) .
C21 N22 1.357(8) .
C21 C22 1.367(9) .
C22 C23 1.395(10) .
C23 N21 1.324(8) .
C31 C32 1.358(9) .
C31 N32 1.370(8) .
C32 C33 1.387(10) .
C33 N31 1.341(8) .
C41 C42 1.351(11) .
C41 N42 1.354(8) .
C42 C43 1.410(11) .
C43 N41 1.311(8) .
C51 N52 1.352(8) .
C51 C52 1.373(9) .
C52 C53 1.412(10) .
C53 N51 1.327(8) .
C61 N62 1.343(8) .
C61 C62 1.376(10) .
C62 C63 1.395(11) .
C63 N61 1.322(9) .
C71 N72 1.307(9) .
C71 C72 1.397(11) .
C72 C73 1.367(10) .
C73 N71 1.365(9) .
C81 N82 1.313(8) .
C81 C82 1.399(10) .
C82 C83 1.375(10) .
C83 N81 1.360(8) .
C91 C92 1.355(11) .
C91 N92 1.363(9) .
C92 C93 1.377(13) .
C93 N91 1.312(11) .
C101 N102 1.355(8) .
C101 C102 1.360(10) .
C102 C103 1.396(11) .
C103 N101 1.328(8) .
C111 C112 1.354(10) .
C111 N112 1.366(8) .
C112 C113 1.403(10) .
C113 N111 1.327(8) .
C121 C122 1.348(9) .
C121 N122 1.368(8) .
C122 C123 1.401(9) .
C123 N121 1.326(8) .
C131 N22 1.441(7) .
C131 N12 1.463(7) .
C131 N32 1.468(7) .
C131 C132 1.558(8) .
C132 O1 1.414(7) .
C133 O1 1.440(8) .
C133 C134 1.516(9) .
C134 C135 1.379(10) .
C134 C139 1.394(10) .
C135 C136 1.370(11) .
C136 C137 1.363(12) .
C137 C138 1.388(11) .
C138 C139 1.390(10) .
C139 C140 1.518(9) .
C140 O2 1.443(8) .
C141 O2 1.412(8) .
C141 C142 1.553(8) .
C142 N52 1.457(7) .
C142 N62 1.464(8) .
C142 N42 1.464(7) .
C151 N71 1.442(8) .
C151 N81 1.469(7) .
C151 N92 1.472(8) .
C151 C152 1.552(8) .
C152 O3 1.394(8) .
C153 O3 1.436(7) .
C153 C154 1.498(9) .
C154 C155 1.381(9) .
C154 C159 1.398(9) .
C155 C156 1.393(10) .
C156 C157 1.371(11) .
C157 C158 1.377(10) .
C158 C159 1.383(9) .
C159 C160 1.499(8) .
C160 O4 1.454(8) .
C161 O4 1.409(8) .
C161 C162 1.548(8) .
C162 N112 1.445(8) .
C162 N102 1.459(7) .
C162 N122 1.465(7) .
N11 N12 1.364(7) .
N21 N22 1.369(7) .
N31 N32 1.374(7) .
N41 N42 1.360(7) .
N51 N52 1.372(7) .
N61 N62 1.368(7) .
N61 Ag3 2.273(6) 2_655
N71 N72 1.349(7) .
N81 N82 1.366(7) .
N91 N92 1.355(8) .
N91 Ag4 2.165(6) 2_545
N101 N102 1.370(7) .
N101 Ag1 2.296(5) 1_545
N111 N112 1.371(7) .
N111 Ag1 2.307(6) 1_545
N121 N122 1.359(7) .
S1 O12 1.424(5) .
S1 O11 1.448(5) .
S1 O13 1.449(5) .
S1 C171 1.819(7) .
C171 F12 1.319(9) .
C171 F13 1.326(8) .
C171 F11 1.334(8) .
S2 O22 1.422(5) .
S2 O23 1.441(5) .
S2 O21 1.452(5) .
S2 C172 1.833(8) .
C172 F22 1.318(10) .
C172 F23 1.329(10) .
C172 F21 1.335(9) .
S3A O32A 1.433(10) .
S3A O33A 1.446(9) .
S3A O31A 1.451(10) .
S3A C173 1.814(13) .
O31A Ag4 2.401(12) 2_545
C173 F33 1.317(13) .
C173 F32 1.321(13) .
C173 F31 1.355(14) .
S3B O33B 1.437(11) .
S3B O32B 1.441(11) .
S3B O31B 1.443(11) .
S3B C174 1.826(13) .
C174 F32B 1.314(14) .
C174 F33B 1.318(14) .
C174 F31B 1.344(15) .
C201 C203 1.478(17) .
C202 C203 1.478(18) .
C203 O201 1.200(17) .
C213 O211 1.23(4) .
C301 C302 1.518(19) .
C302 O303 1.499(19) .
O303 C304 1.521(18) .
C304 C305 1.547(19) .
C311 C312 1.480(19) .
C312 O313 1.493(19) .
O313 C314 1.490(18) .
C314 C315 1.524(18) .
O401 O401 1.02(4) 3_645
O401 C401 1.39(3) 3_645
O401 C401 1.4787 .
C401 O401 1.39(3) 3_645
C401 C402 1.476(18) .
C411 O411 1.50(4) 3_645
C411 C412 1.502(19) .
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_4
N12 C11 C12 C13 0.5(7) . .
C11 C12 C13 N11 0.0(8) . .
N22 C21 C22 C23 0.6(7) . .
C21 C22 C23 N21 -1.0(8) . .
N32 C31 C32 C33 3.3(8) . .
C31 C32 C33 N31 -2.4(9) . .
N42 C41 C42 C43 0.1(9) . .
C41 C42 C43 N41 -0.3(9) . .
N52 C51 C52 C53 0.4(7) . .
C51 C52 C53 N51 -0.5(8) . .
N62 C61 C62 C63 3.2(9) . .
C61 C62 C63 N61 -1.4(10) . .
N72 C71 C72 C73 -1.1(8) . .
C71 C72 C73 N71 0.9(8) . .
N82 C81 C82 C83 -0.8(9) . .
C81 C82 C83 N81 0.8(8) . .
N92 C91 C92 C93 1.6(13) . .
C91 C92 C93 N91 1.1(15) . .
N102 C101 C102 C103 0.8(8) . .
C101 C102 C103 N101 -0.7(9) . .
N112 C111 C112 C113 0.0(7) . .
C111 C112 C113 N111 0.0(8) . .
N122 C121 C122 C123 1.8(7) . .
C121 C122 C123 N121 -1.8(8) . .
N22 C131 C132 O1 -169.6(5) . .
N12 C131 C132 O1 68.9(6) . .
N32 C131 C132 O1 -48.0(6) . .
O1 C133 C134 C135 110.2(7) . .
O1 C133 C134 C139 -71.7(8) . .
C139 C134 C135 C136 0.7(11) . .
C133 C134 C135 C136 178.9(7) . .
C134 C135 C136 C137 -1.0(12) . .
C135 C136 C137 C138 0.3(13) . .
C136 C137 C138 C139 0.8(12) . .
C137 C138 C139 C134 -1.1(11) . .
C137 C138 C139 C140 -179.9(7) . .
C135 C134 C139 C138 0.4(10) . .
C133 C134 C139 C138 -177.7(6) . .
C135 C134 C139 C140 179.2(7) . .
C133 C134 C139 C140 1.1(10) . .
C138 C139 C140 O2 105.9(7) . .
C134 C139 C140 O2 -73.0(8) . .
O2 C141 C142 N52 -176.2(5) . .
O2 C141 C142 N62 -56.1(6) . .
O2 C141 C142 N42 61.4(7) . .
N71 C151 C152 O3 -167.8(5) . .
N81 C151 C152 O3 69.7(6) . .
N92 C151 C152 O3 -47.5(7) . .
O3 C153 C154 C155 13.2(9) . .
O3 C153 C154 C159 -168.2(6) . .
C159 C154 C155 C156 0.5(10) . .
C153 C154 C155 C156 179.0(7) . .
C154 C155 C156 C157 0.9(11) . .
C155 C156 C157 C158 -1.6(12) . .
C156 C157 C158 C159 0.9(12) . .
C157 C158 C159 C154 0.4(10) . .
C157 C158 C159 C160 -177.4(7) . .
C155 C154 C159 C158 -1.1(10) . .
C153 C154 C159 C158 -179.7(6) . .
C155 C154 C159 C160 176.6(6) . .
C153 C154 C159 C160 -2.0(9) . .
C158 C159 C160 O4 109.1(6) . .
C154 C159 C160 O4 -68.6(7) . .
O4 C161 C162 N112 -177.9(5) . .
O4 C161 C162 N102 60.0(7) . .
O4 C161 C162 N122 -57.3(6) . .
C12 C13 N11 N12 -0.5(8) . .
C12 C13 N11 Ag1 -174.4(5) . .
N21 Ag1 N11 C13 141.6(6) . .
N101 Ag1 N11 C13 -85.9(7) 1_565 .
N111 Ag1 N11 C13 21.5(7) 1_565 .
N21 Ag1 N11 N12 -31.5(4) . .
N101 Ag1 N11 N12 101.0(5) 1_565 .
N111 Ag1 N11 N12 -151.6(4) 1_565 .
C12 C11 N12 N11 -0.8(7) . .
C12 C11 N12 C131 -179.3(6) . .
C13 N11 N12 C11 0.8(7) . .
Ag1 N11 N12 C11 175.5(4) . .
C13 N11 N12 C131 179.5(5) . .
Ag1 N11 N12 C131 -5.8(7) . .
N22 C131 N12 C11 -117.7(6) . .
N32 C131 N12 C11 121.7(6) . .
C132 C131 N12 C11 2.1(8) . .
N22 C131 N12 N11 63.9(7) . .
N32 C131 N12 N11 -56.7(7) . .
C132 C131 N12 N11 -176.3(5) . .
C22 C23 N21 N22 1.0(7) . .
C22 C23 N21 Ag1 157.8(5) . .
N101 Ag1 N21 C23 94.8(6) 1_565 .
N111 Ag1 N21 C23 -6.0(6) 1_565 .
N11 Ag1 N21 C23 -125.1(6) . .
N101 Ag1 N21 N22 -112.0(4) 1_565 .
N111 Ag1 N21 N22 147.3(4) 1_565 .
N11 Ag1 N21 N22 28.1(4) . .
C22 C21 N22 N21 0.0(7) . .
C22 C21 N22 C131 -171.4(6) . .
C23 N21 N22 C21 -0.6(7) . .
Ag1 N21 N22 C21 -159.4(4) . .
C23 N21 N22 C131 171.5(5) . .
Ag1 N21 N22 C131 12.7(7) . .
N12 C131 N22 C21 101.8(7) . .
N32 C131 N22 C21 -140.2(6) . .
C132 C131 N22 C21 -18.6(8) . .
N12 C131 N22 N21 -68.9(7) . .
N32 C131 N22 N21 49.2(7) . .
C132 C131 N22 N21 170.7(5) . .
C32 C33 N31 N32 0.5(8) . .
C32 C33 N31 Ag4 -168.5(5) . .
N91 Ag4 N31 C33 74.5(7) 2 .
O31A Ag4 N31 C33 -93.2(7) 2 .
N91 Ag4 N31 N32 -90.3(7) 2 .
O31A Ag4 N31 N32 102.0(7) 2 .
C32 C31 N32 N31 -3.2(7) . .
C32 C31 N32 C131 -166.1(6) . .
C33 N31 N32 C31 1.7(7) . .
Ag4 N31 N32 C31 168.0(5) . .
C33 N31 N32 C131 165.4(5) . .
Ag4 N31 N32 C131 -28.3(8) . .
N22 C131 N32 C31 -151.5(5) . .
N12 C131 N32 C31 -30.6(7) . .
C132 C131 N32 C31 88.2(7) . .
N22 C131 N32 N31 47.3(7) . .
N12 C131 N32 N31 168.2(5) . .
C132 C131 N32 N31 -72.9(6) . .
C42 C43 N41 N42 0.4(8) . .
C42 C43 N41 Ag2 -170.6(5) . .
N82 Ag2 N41 C43 -87.5(7) . .
N72 Ag2 N41 C43 42.0(7) . .
N51 Ag2 N41 C43 143.7(6) . .
N82 Ag2 N41 N42 103.0(5) . .
N72 Ag2 N41 N42 -127.5(5) . .
N51 Ag2 N41 N42 -25.8(5) . .
C42 C41 N42 N41 0.1(8) . .
C42 C41 N42 C142 -176.5(6) . .
C43 N41 N42 C41 -0.3(7) . .
Ag2 N41 N42 C41 171.4(5) . .
C43 N41 N42 C142 176.6(6) . .
Ag2 N41 N42 C142 -11.7(8) . .
N52 C142 N42 C41 -116.8(7) . .
N62 C142 N42 C41 123.9(7) . .
C141 C142 N42 C41 4.8(9) . .
N52 C142 N42 N41 67.0(7) . .
N62 C142 N42 N41 -52.3(7) . .
C141 C142 N42 N41 -171.5(5) . .
C52 C53 N51 N52 0.4(7) . .
C52 C53 N51 Ag2 154.5(4) . .
N41 Ag2 N51 C53 -126.7(6) . .
N82 Ag2 N51 C53 87.4(6) . .
N72 Ag2 N51 C53 -1.3(6) . .
N41 Ag2 N51 N52 23.9(4) . .
N82 Ag2 N51 N52 -122.0(4) . .
N72 Ag2 N51 N52 149.3(4) . .
C52 C51 N52 N51 -0.2(7) . .
C52 C51 N52 C142 -171.8(6) . .
C53 N51 N52 C51 -0.1(7) . .
Ag2 N51 N52 C51 -157.0(4) . .
C53 N51 N52 C142 172.3(5) . .
Ag2 N51 N52 C142 15.4(7) . .
N62 C142 N52 C51 -139.5(6) . .
N42 C142 N52 C51 103.1(7) . .
C141 C142 N52 C51 -19.5(8) . .
N62 C142 N52 N51 49.5(7) . .
N42 C142 N52 N51 -67.9(7) . .
C141 C142 N52 N51 169.5(5) . .
C62 C63 N61 N62 -0.9(8) . .
C62 C63 N61 Ag3 168.8(5) . 2_655
C62 C61 N62 N61 -3.9(8) . .
C62 C61 N62 C142 -165.9(6) . .
C63 N61 N62 C61 3.0(7) . .
Ag3 N61 N62 C61 -164.2(5) 2_655 .
C63 N61 N62 C142 166.5(6) . .
Ag3 N61 N62 C142 -0.7(9) 2_655 .
N52 C142 N62 C61 -150.6(6) . .
N42 C142 N62 C61 -30.6(8) . .
C141 C142 N62 C61 89.5(7) . .
N52 C142 N62 N61 48.7(7) . .
N42 C142 N62 N61 168.7(5) . .
C141 C142 N62 N61 -71.2(7) . .
C72 C73 N71 N72 -0.5(8) . .
C72 C73 N71 C151 -174.9(6) . .
N81 C151 N71 N72 -67.9(7) . .
N92 C151 N71 N72 49.5(7) . .
C152 C151 N71 N72 169.7(5) . .
N81 C151 N71 C73 105.9(7) . .
N92 C151 N71 C73 -136.6(6) . .
C152 C151 N71 C73 -16.4(8) . .
C72 C71 N72 N71 0.8(8) . .
C72 C71 N72 Ag2 157.0(5) . .
C73 N71 N72 C71 -0.2(7) . .
C151 N71 N72 C71 174.6(5) . .
C73 N71 N72 Ag2 -159.0(4) . .
C151 N71 N72 Ag2 15.8(8) . .
N41 Ag2 N72 C71 79.7(7) . .
N82 Ag2 N72 C71 -129.3(6) . .
N51 Ag2 N72 C71 -10.6(6) . .
N41 Ag2 N72 N71 -127.2(5) . .
N82 Ag2 N72 N71 23.7(5) . .
N51 Ag2 N72 N71 142.5(5) . .
C82 C83 N81 N82 -0.6(8) . .
C82 C83 N81 C151 -177.5(6) . .
N71 C151 N81 C83 -118.4(7) . .
N92 C151 N81 C83 121.9(6) . .
C152 C151 N81 C83 2.5(9) . .
N71 C151 N81 N82 65.0(7) . .
N92 C151 N81 N82 -54.8(7) . .
C152 C151 N81 N82 -174.2(5) . .
C82 C81 N82 N81 0.5(8) . .
C82 C81 N82 Ag2 -171.3(5) . .
C83 N81 N82 C81 0.1(7) . .
C151 N81 N82 C81 177.3(6) . .
C83 N81 N82 Ag2 172.6(4) . .
C151 N81 N82 Ag2 -10.2(8) . .
N41 Ag2 N82 C81 -74.6(7) . .
N72 Ag2 N82 C81 144.3(7) . .
N51 Ag2 N82 C81 42.6(7) . .
N41 Ag2 N82 N81 115.0(5) . .
N72 Ag2 N82 N81 -26.1(5) . .
N51 Ag2 N82 N81 -127.7(5) . .
C92 C93 N91 N92 -3.2(13) . .
C92 C93 N91 Ag4 -177.3(9) . 2_545
C93 N91 N92 C91 4.1(9) . .
Ag4 N91 N92 C91 176.6(6) 2_545 .
C93 N91 N92 C151 165.2(7) . .
Ag4 N91 N92 C151 -22.3(10) 2_545 .
C92 C91 N92 N91 -3.7(10) . .
C92 C91 N92 C151 -163.8(8) . .
N71 C151 N92 N91 49.5(7) . .
N81 C151 N92 N91 170.1(6) . .
C152 C151 N92 N91 -69.8(7) . .
N71 C151 N92 C91 -152.1(6) . .
N81 C151 N92 C91 -31.5(8) . .
C152 C151 N92 C91 88.6(7) . .
C102 C103 N101 N102 0.3(8) . .
C102 C103 N101 Ag1 -173.9(5) . 1_545
C102 C101 N102 N101 -0.7(8) . .
C102 C101 N102 C162 178.6(6) . .
C103 N101 N102 C101 0.2(7) . .
Ag1 N101 N102 C101 175.2(4) 1_545 .
C103 N101 N102 C162 -179.1(5) . .
Ag1 N101 N102 C162 -4.1(7) 1_545 .
N112 C162 N102 C101 -115.9(6) . .
N122 C162 N102 C101 124.0(6) . .
C161 C162 N102 C101 5.8(8) . .
N112 C162 N102 N101 63.4(7) . .
N122 C162 N102 N101 -56.8(7) . .
C161 C162 N102 N101 -174.9(5) . .
C112 C113 N111 N112 0.0(7) . .
C112 C113 N111 Ag1 153.2(5) . 1_545
C112 C111 N112 N111 0.0(7) . .
C112 C111 N112 C162 -166.5(6) . .
C113 N111 N112 C111 0.0(7) . .
Ag1 N111 N112 C111 -155.5(4) 1_545 .
C113 N111 N112 C162 167.5(5) . .
Ag1 N111 N112 C162 12.0(7) 1_545 .
N102 C162 N112 C111 97.1(7) . .
N122 C162 N112 C111 -144.6(6) . .
C161 C162 N112 C111 -25.0(8) . .
N102 C162 N112 N111 -68.2(7) . .
N122 C162 N112 N111 50.1(7) . .
C161 C162 N112 N111 169.7(5) . .
C122 C123 N121 N122 1.0(7) . .
C122 C123 N121 Ag3 179.3(4) . .
N61 Ag3 N121 C123 81.8(5) 2_645 .
O11 Ag3 N121 C123 -164.3(4) . .
O21 Ag3 N121 C123 -66.9(5) . .
N61 Ag3 N121 N122 -100.5(5) 2_645 .
O11 Ag3 N121 N122 13.3(6) . .
O21 Ag3 N121 N122 110.8(5) . .
C123 N121 N122 C121 0.1(6) . .
Ag3 N121 N122 C121 -177.7(4) . .
C123 N121 N122 C162 166.4(5) . .
Ag3 N121 N122 C162 -11.4(8) . .
C122 C121 N122 N121 -1.2(7) . .
C122 C121 N122 C162 -165.8(6) . .
N112 C162 N122 N121 56.0(7) . .
N102 C162 N122 N121 176.3(5) . .
C161 C162 N122 N121 -64.4(6) . .
N112 C162 N122 C121 -140.6(6) . .
N102 C162 N122 C121 -20.3(8) . .
C161 C162 N122 C121 99.1(7) . .
C131 C132 O1 C133 106.2(6) . .
C134 C133 O1 C132 160.2(5) . .
C142 C141 O2 C140 112.3(6) . .
C139 C140 O2 C141 163.8(5) . .
C151 C152 O3 C153 175.8(5) . .
C154 C153 O3 C152 -167.1(5) . .
C162 C161 O4 C160 99.9(6) . .
C159 C160 O4 C161 137.9(5) . .
O12 S1 O11 Ag3 76.9(5) . .
O13 S1 O11 Ag3 -62.0(5) . .
C171 S1 O11 Ag3 -172.5(4) . .
N61 Ag3 O11 S1 -159.1(5) 2_645 .
N121 Ag3 O11 S1 73.0(5) . .
O21 Ag3 O11 S1 -21.0(5) . .
O12 S1 C171 F12 -178.1(6) . .
O11 S1 C171 F12 61.8(6) . .
O13 S1 C171 F12 -56.8(6) . .
O12 S1 C171 F13 60.9(6) . .
O11 S1 C171 F13 -59.2(6) . .
O13 S1 C171 F13 -177.8(5) . .
O12 S1 C171 F11 -59.0(6) . .
O11 S1 C171 F11 -179.1(5) . .
O13 S1 C171 F11 62.3(6) . .
O22 S2 O21 Ag3 98.1(5) . .
O23 S2 O21 Ag3 -40.2(6) . .
C172 S2 O21 Ag3 -151.7(5) . .
N61 Ag3 O21 S2 44.1(6) 2_645 .
N121 Ag3 O21 S2 -178.0(5) . .
O11 Ag3 O21 S2 -46.0(5) . .
O22 S2 C172 F22 -179.1(6) . .
O23 S2 C172 F22 -58.2(6) . .
O21 S2 C172 F22 61.2(7) . .
O22 S2 C172 F23 59.3(6) . .
O23 S2 C172 F23 -179.9(5) . .
O21 S2 C172 F23 -60.4(6) . .
O22 S2 C172 F21 -60.7(7) . .
O23 S2 C172 F21 60.2(6) . .
O21 S2 C172 F21 179.6(6) . .
O32A S3A O31A Ag4 158.8(12) . 2_545
O33A S3A O31A Ag4 28.3(19) . 2_545
C173 S3A O31A Ag4 -86.2(14) . 2_545
O32A S3A C173 F33 61.5(16) . .
O33A S3A C173 F33 -178.1(14) . .
O31A S3A C173 F33 -58.6(15) . .
O32A S3A C173 F32 -174.1(13) . .
O33A S3A C173 F32 -53.8(14) . .
O31A S3A C173 F32 65.7(14) . .
O32A S3A C173 F31 -58.5(12) . .
O33A S3A C173 F31 61.9(11) . .
O31A S3A C173 F31 -178.6(10) . .
O33B S3B C174 F32B -65.2(18) . .
O32B S3B C174 F32B 176.1(17) . .
O31B S3B C174 F32B 57.7(18) . .
O31B S3B C174 F33B -178.6(19) . .
O33B S3B C174 F31B 177.3(15) . .
O32B S3B C174 F31B 58.5(16) . .
O31B S3B C174 F31B -59.9(16) . .
C401 O401 C401 O401 0.0 3_645 3_645
