#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122766.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_4122766
loop_
_publ_author_name
'Bassanetti, Irene'
'Comotti, Angiolina'
'Sozzani, Piero'
'Bracco, Silvia'
'Calestani, Gianluca'
'Mezzadri, Francesco'
'Marchiò, Luciano'
_publ_section_title
;
 Porous molecular crystals by macrocyclic coordination supramolecules.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14883
_journal_page_last               14895
_journal_paper_doi               10.1021/ja507555j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C50 H52 Ag2 F6 N8 O6 S4, 1.5(C4 H8 O)'
_chemical_formula_sum            'C56 H64 Ag2 F6 N8 O7.5 S4'
_chemical_formula_weight         1427.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 131.839(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.542(7)
_cell_length_b                   22.961(5)
_cell_length_c                   24.166(5)
_cell_measurement_reflns_used    13066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.23
_cell_volume                     12626(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33267
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12378
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0532
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                5814
_reflns_number_total             12378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507555j_si_002.cif
_cod_data_source_block           ib221th
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122761--4122771.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C56 H64 Ag2 F6 N8 O7.50 S4'
_cod_database_code               4122766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.198154(17) 0.035405(18) 0.56484(2) 0.07806(17) Uani 1 1 d . . .
Ag1 Ag 0.391830(19) -0.205500(19) 0.84091(3) 0.08931(19) Uani 1 1 d . . .
S13 S 0.28372(6) -0.02195(6) 0.66608(8) 0.0765(4) Uani 1 1 d . . .
S16 S 0.14118(6) 0.23807(6) 0.60411(8) 0.0808(4) Uani 1 1 d . . .
S17 S 0.52830(7) -0.25079(8) 1.00569(11) 0.0981(5) Uani 1 1 d . . .
N24 N 0.17376(19) 0.13060(18) 0.5278(2) 0.0733(12) Uani 1 1 d . . .
N25 N 0.09869(18) 0.02136(19) 0.4923(2) 0.0710(12) Uani 1 1 d . . .
C16 C 0.0890(2) 0.1210(2) 0.5181(3) 0.0629(13) Uani 1 1 d . . .
H16 H 0.0567 0.1471 0.5012 0.075 Uiso 1 1 calc R . .
N15 N 0.06318(17) 0.06464(18) 0.4827(2) 0.0651(11) Uani 1 1 d . . .
N14 N 0.11692(18) 0.14562(18) 0.4931(2) 0.0689(11) Uani 1 1 d . . .
C23 C 0.2846(2) -0.1417(2) 0.6742(3) 0.0648(13) Uani 1 1 d . . .
N21 N 0.40073(19) -0.11421(19) 0.8120(3) 0.0878(15) Uani 1 1 d . . .
C35 C 0.0066(2) 0.0471(3) 0.4379(3) 0.0743(15) Uani 1 1 d . A .
C15 C 0.0633(2) -0.0236(2) 0.4535(3) 0.0715(14) Uani 1 1 d . . .
C25 C 0.0059(2) -0.0085(3) 0.4195(3) 0.0851(17) Uani 1 1 d . A .
H25 H -0.0270 -0.0325 0.3895 0.102 Uiso 1 1 calc R . .
N22 N 0.3851(2) -0.2342(2) 0.7435(3) 0.0892(14) Uani 1 1 d . . .
C14 C 0.1872(3) 0.1620(3) 0.4946(4) 0.0802(16) Uani 1 1 d . . .
C13 C 0.3377(2) -0.1412(2) 0.6811(4) 0.0816(16) Uani 1 1 d . . .
H13 H 0.3260 -0.1213 0.6372 0.098 Uiso 1 1 calc R . .
C31 C 0.4219(3) -0.0703(3) 0.7478(7) 0.126(3) Uani 1 1 d . . .
C66 C 0.1310(2) 0.1185(2) 0.6026(3) 0.0630(13) Uani 1 1 d . . .
C83 C 0.3141(2) 0.0138(3) 0.7511(4) 0.0853(18) Uani 1 1 d . . .
C76 C 0.1589(2) 0.1683(2) 0.6463(3) 0.0704(15) Uani 1 1 d . . .
C43 C 0.2099(2) -0.1953(3) 0.6605(3) 0.0855(18) Uani 1 1 d . . .
H43 H 0.1936 -0.2308 0.6573 0.103 Uiso 1 1 calc R . .
C56 C 0.1406(2) 0.0663(2) 0.6386(3) 0.0721(15) Uani 1 1 d . . .
H56 H 0.1209 0.0329 0.6107 0.087 Uiso 1 1 calc R . .
N11 N 0.3867(2) -0.1092(2) 0.7455(4) 0.0897(16) Uani 1 1 d . . .
O17 O 0.4931(2) -0.2002(2) 0.9844(3) 0.1373(19) Uani 1 1 d . . .
C63 C 0.2087(2) -0.0922(3) 0.6607(3) 0.0840(17) Uani 1 1 d . . .
H63 H 0.1909 -0.0578 0.6571 0.101 Uiso 1 1 calc R . .
C33 C 0.2589(2) -0.1939(2) 0.6683(3) 0.0760(15) Uani 1 1 d . . .
H33 H 0.2750 -0.2288 0.6696 0.091 Uiso 1 1 calc R . .
C17 C 0.5650(3) -0.2358(4) 0.9729(5) 0.108(2) Uani 1 1 d . . .
F17 F 0.5274(2) -0.2216(3) 0.9008(3) 0.180(2) Uani 1 1 d . . .
C12 C 0.3961(3) -0.2835(3) 0.7249(4) 0.101(2) Uani 1 1 d . . .
C34 C 0.0946(3) 0.1852(3) 0.4380(3) 0.0882(18) Uani 1 1 d . A .
C53 C 0.1855(2) -0.1448(3) 0.6577(3) 0.0872(18) Uani 1 1 d . . .
H53 H 0.1530 -0.1456 0.6536 0.105 Uiso 1 1 calc R . .
C146 C 0.3629(3) 0.2363(4) 0.7253(5) 0.154(3) Uani 1 1 d . . .
H14A H 0.3878 0.2595 0.7231 0.231 Uiso 1 1 calc R . .
H14B H 0.3535 0.2005 0.6990 0.231 Uiso 1 1 calc R . .
H14C H 0.3829 0.2280 0.7763 0.231 Uiso 1 1 calc R . .
C136 C 0.2589(3) 0.2376(3) 0.6687(3) 0.0982(19) Uani 1 1 d . . .
H136 H 0.2597 0.1973 0.6732 0.118 Uiso 1 1 calc R . .
F27 F 0.6011(2) -0.1917(2) 1.0069(3) 0.175(2) Uani 1 1 d . . .
C55 C -0.0424(2) 0.0848(3) 0.4162(3) 0.0974(19) Uani 1 1 d . . .
H55A H -0.0784 0.0630 0.3852 0.146 Uiso 1 1 calc R A .
H55B H -0.0459 0.1180 0.3893 0.146 Uiso 1 1 calc R . .
H55C H -0.0344 0.0976 0.4599 0.146 Uiso 1 1 calc R . .
N12 N 0.3565(2) -0.2002(2) 0.6815(3) 0.0856(14) Uani 1 1 d . . .
F37 F 0.5957(2) -0.2787(2) 0.9796(3) 0.1443(16) Uani 1 1 d . . .
C86 C 0.2095(3) 0.2682(3) 0.6398(3) 0.0870(17) Uani 1 1 d . . .
C51 C 0.4719(3) -0.0693(3) 0.9355(5) 0.153(4) Uani 1 1 d . . .
H51A H 0.4483 -0.0884 0.9430 0.230 Uiso 1 1 calc R . .
H51B H 0.4736 -0.0283 0.9448 0.230 Uiso 1 1 calc R . .
H51C H 0.5109 -0.0853 0.9689 0.230 Uiso 1 1 calc R . .
O27 O 0.57437(19) -0.2608(3) 1.0829(3) 0.1310(17) Uani 1 1 d . . .
C73 C 0.2583(2) -0.0900(2) 0.6690(3) 0.0642(13) Uani 1 1 d . . .
C36 C 0.2088(3) 0.1118(3) 0.7571(3) 0.0946(19) Uani 1 1 d . . .
H36 H 0.2360 0.1094 0.8086 0.113 Uiso 1 1 calc R . .
C106 C 0.2588(5) 0.3557(4) 0.6555(6) 0.149(3) Uani 1 1 d . . .
H106 H 0.2589 0.3959 0.6516 0.179 Uiso 1 1 calc R . .
C116 C 0.3062(5) 0.3259(5) 0.6829(5) 0.130(3) Uani 1 1 d . . .
H116 H 0.3387 0.3458 0.6965 0.156 Uiso 1 1 calc R . .
C11 C 0.4451(3) -0.0784(3) 0.8568(6) 0.118(3) Uani 1 1 d . . .
C96 C 0.2094(3) 0.3283(3) 0.6327(4) 0.113(2) Uani 1 1 d . . .
H96 H 0.1758 0.3498 0.6125 0.136 Uiso 1 1 calc R . .
C133 C 0.3341(3) 0.0697(4) 0.7579(5) 0.141(3) Uani 1 1 d . . .
H133 H 0.3301 0.0852 0.7192 0.169 Uiso 1 1 calc R . .
C126 C 0.3096(3) 0.2679(4) 0.6919(4) 0.106(2) Uani 1 1 d . . .
C46 C 0.1788(3) 0.0636(3) 0.7147(4) 0.0859(17) Uani 1 1 d . . .
H46 H 0.1844 0.0284 0.7377 0.103 Uiso 1 1 calc R A .
C45 C 0.0864(3) -0.0800(2) 0.4512(4) 0.100(2) Uani 1 1 d . . .
H45A H 0.0748 -0.0845 0.4035 0.150 Uiso 1 1 calc R . .
H45B H 0.0706 -0.1116 0.4594 0.150 Uiso 1 1 calc R . .
H45C H 0.1285 -0.0803 0.4892 0.150 Uiso 1 1 calc R . .
C26 C 0.1979(3) 0.1640(3) 0.7221(4) 0.0875(18) Uani 1 1 d . . .
H26 H 0.2175 0.1973 0.7506 0.105 Uiso 1 1 calc R A .
C41 C 0.4144(4) -0.0577(4) 0.6816(6) 0.191(5) Uani 1 1 d . . .
H41A H 0.4404 -0.0267 0.6930 0.287 Uiso 1 1 calc R . .
H41B H 0.3745 -0.0463 0.6410 0.287 Uiso 1 1 calc R . .
H41C H 0.4235 -0.0919 0.6682 0.287 Uiso 1 1 calc R . .
C42 C 0.4279(3) -0.3328(3) 0.7801(4) 0.123(3) Uani 1 1 d . . .
H42A H 0.4669 -0.3362 0.7979 0.184 Uiso 1 1 calc R . .
H42B H 0.4069 -0.3685 0.7565 0.184 Uiso 1 1 calc R . .
H42C H 0.4303 -0.3250 0.8210 0.184 Uiso 1 1 calc R . .
C44 C 0.2460(3) 0.1575(3) 0.5182(4) 0.111(2) Uani 1 1 d . . .
H44A H 0.2702 0.1319 0.5602 0.166 Uiso 1 1 calc R . .
H44B H 0.2637 0.1954 0.5317 0.166 Uiso 1 1 calc R . .
H44C H 0.2420 0.1423 0.4781 0.166 Uiso 1 1 calc R . .
C32 C 0.3497(3) -0.2271(4) 0.6264(5) 0.112(2) Uani 1 1 d . . .
C93 C 0.3207(3) -0.0101(3) 0.8076(5) 0.110(2) Uani 1 1 d . . .
H93 H 0.3082 -0.0479 0.8043 0.132 Uiso 1 1 calc R . .
C22 C 0.3745(4) -0.2793(3) 0.6538(5) 0.126(3) Uani 1 1 d . . .
H22 H 0.3767 -0.3082 0.6287 0.151 Uiso 1 1 calc R . .
C21 C 0.4583(3) -0.0508(4) 0.8184(8) 0.156(4) Uani 1 1 d . . .
H21 H 0.4877 -0.0231 0.8383 0.188 Uiso 1 1 calc R . .
C52 C 0.3192(4) -0.1997(4) 0.5520(5) 0.157(3) Uani 1 1 d . . .
H52A H 0.3169 -0.2273 0.5204 0.236 Uiso 1 1 calc R . .
H52B H 0.3410 -0.1661 0.5584 0.236 Uiso 1 1 calc R . .
H52C H 0.2803 -0.1880 0.5298 0.236 Uiso 1 1 calc R . .
C143 C 0.3568(5) -0.0020(5) 0.9341(6) 0.196(4) Uani 1 1 d . . .
H14D H 0.3914 -0.0259 0.9619 0.294 Uiso 1 1 calc R . .
H14E H 0.3233 -0.0258 0.9146 0.294 Uiso 1 1 calc R . .
H14F H 0.3615 0.0272 0.9661 0.294 Uiso 1 1 calc R . .
C103 C 0.3480(4) 0.0255(5) 0.8739(4) 0.129(3) Uani 1 1 d . . .
C24 C 0.1396(3) 0.1958(3) 0.4390(4) 0.102(2) Uani 1 1 d . A .
H24 H 0.1382 0.2212 0.4079 0.122 Uiso 1 1 calc R . .
O37 O 0.4933(2) -0.3005(2) 0.9637(3) 0.1315(17) Uani 1 1 d . . .
C54 C 0.0341(3) 0.2092(3) 0.3921(4) 0.128(3) Uani 1 1 d . . .
H54A H 0.0061 0.1781 0.3654 0.192 Uiso 1 1 calc R A .
H54B H 0.0274 0.2370 0.3574 0.192 Uiso 1 1 calc R . .
H54C H 0.0298 0.2279 0.4237 0.192 Uiso 1 1 calc R . .
C123 C 0.3605(5) 0.1041(6) 0.8221(7) 0.193(6) Uani 1 1 d . . .
H123 H 0.3728 0.1421 0.8260 0.232 Uiso 1 1 calc R A .
C113 C 0.3663(4) 0.0797(4) 0.8739(7) 0.165(5) Uani 1 1 d . . .
H113 H 0.3853 0.1014 0.9170 0.198 Uiso 1 1 calc R . .
S18 S 0.2320(4) -0.0350(4) 0.4711(5) 0.127(4) Uiso 0.40 1 d PD A 1
O28 O 0.2520(7) -0.0734(6) 0.5314(8) 0.114(5) Uiso 0.40 1 d PD A 1
O18 O 0.2129(9) 0.0195(7) 0.4791(11) 0.157(8) Uiso 0.40 1 d PD A 1
O38 O 0.2957(9) -0.0233(14) 0.5108(17) 0.262(15) Uiso 0.40 1 d PD A 1
C18 C 0.1928(9) -0.0640(9) 0.3821(11) 0.185(4) Uiso 0.40 1 d PD A 1
F28 F 0.1428(7) -0.0756(8) 0.3650(9) 0.185(4) Uiso 0.40 1 d PD A 1
F18 F 0.1910(7) -0.0214(8) 0.3450(9) 0.185(4) Uiso 0.40 1 d PD A 1
F38 F 0.2258(8) -0.1088(7) 0.3988(9) 0.185(4) Uiso 0.40 1 d PD A 1
S19 S 0.2291(7) -0.0057(6) 0.4457(9) 0.273(7) Uiso 0.35 1 d PD A 2
O19 O 0.2896(8) 0.0068(11) 0.5075(10) 0.151(8) Uiso 0.35 1 d PD A 2
O39 O 0.1881(7) 0.0128(5) 0.4548(9) 0.089(5) Uiso 0.35 1 d PD A 2
O29 O 0.2283(8) -0.0002(7) 0.3800(9) 0.146(6) Uiso 0.35 1 d PD A 2
C19 C 0.2229(10) -0.0805(6) 0.4402(12) 0.194(4) Uiso 0.35 1 d PD A 2
F19 F 0.2225(9) -0.0952(9) 0.4932(10) 0.194(4) Uiso 0.35 1 d PD A 2
F39 F 0.2644(8) -0.0904(9) 0.4346(11) 0.194(4) Uiso 0.35 1 d PD A 2
F29 F 0.1718(9) -0.0899(9) 0.3745(10) 0.194(4) Uiso 0.35 1 d PD A 2
S110 S 0.2463(4) -0.0279(4) 0.4876(5) 0.080(3) Uiso 0.25 1 d PD B 3
F110 F 0.1790(9) 0.0194(9) 0.3468(10) 0.156(4) Uiso 0.25 1 d PD B 3
F310 F 0.1389(9) -0.0484(9) 0.3445(11) 0.156(4) Uiso 0.25 1 d PD B 3
O110 O 0.2758(15) -0.054(2) 0.462(2) 0.35(3) Uiso 0.25 1 d PD B 3
F210 F 0.1449(9) 0.0245(8) 0.3980(12) 0.156(4) Uiso 0.25 1 d PD B 3
C110 C 0.1766(8) -0.0109(10) 0.3935(9) 0.156(4) Uiso 0.25 1 d PD B 3
O310 O 0.2694(14) 0.0262(10) 0.5152(14) 0.201(14) Uiso 0.25 1 d PD B 3
O210 O 0.2282(11) -0.0690(8) 0.5115(12) 0.098(8) Uiso 0.25 1 d PD B 3
O1S O 0.3915(8) 0.1363(10) 0.5664(12) 0.275(10) Uiso 0.547(16) 1 d PD C 4
C3S C 0.4932(12) 0.114(2) 0.639(2) 0.36(3) Uiso 0.547(16) 1 d PD C 4
H3S1 H 0.5197 0.0936 0.6365 0.428 Uiso 0.547(16) 1 calc PR C 4
H3S2 H 0.5132 0.1471 0.6722 0.428 Uiso 0.547(16) 1 calc PR C 4
C4S C 0.4344(12) 0.1324(12) 0.5595(13) 0.232(12) Uiso 0.547(16) 1 d PD C 4
H4S1 H 0.4390 0.1696 0.5449 0.278 Uiso 0.547(16) 1 calc PR C 4
H4S2 H 0.4230 0.1034 0.5228 0.278 Uiso 0.547(16) 1 calc PR C 4
C1S C 0.423(2) 0.122(3) 0.646(2) 0.60(7) Uiso 0.547(16) 1 d PD C 4
H1S1 H 0.3963 0.1071 0.6517 0.723 Uiso 0.547(16) 1 calc PR C 4
H1S2 H 0.4442 0.1553 0.6787 0.723 Uiso 0.547(16) 1 calc PR C 4
C2S C 0.4651(9) 0.0738(9) 0.6585(12) 0.183(9) Uiso 0.547(16) 1 d PD C 4
H2S1 H 0.4931 0.0600 0.7094 0.220 Uiso 0.547(16) 1 calc PR C 4
H2S2 H 0.4442 0.0412 0.6246 0.220 Uiso 0.547(16) 1 calc PR C 4
C9S C 0.4289(16) 0.0703(14) 0.585(2) 0.30(2) Uiso 0.453(16) 1 d PD C 5
H9S1 H 0.4005 0.0679 0.5310 0.360 Uiso 0.453(16) 1 calc PR C 5
H9S2 H 0.4430 0.0313 0.6049 0.360 Uiso 0.453(16) 1 calc PR C 5
O3S O 0.4029(11) 0.0970(13) 0.6118(17) 0.275(14) Uiso 0.453(16) 1 d PD C 5
C10S C 0.4794(18) 0.1098(17) 0.612(2) 0.25(2) Uiso 0.453(16) 1 d PD C 5
H10A H 0.4673 0.1391 0.5748 0.296 Uiso 0.453(16) 1 calc PR C 5
H10B H 0.5122 0.0879 0.6241 0.296 Uiso 0.453(16) 1 calc PR C 5
C12S C 0.4345(15) 0.1505(15) 0.655(2) 0.33(3) Uiso 0.453(16) 1 d PD C 5
H12A H 0.4363 0.1546 0.6966 0.391 Uiso 0.453(16) 1 calc PR C 5
H12B H 0.4170 0.1851 0.6243 0.391 Uiso 0.453(16) 1 calc PR C 5
C11S C 0.4951(12) 0.1372(14) 0.6811(15) 0.247(16) Uiso 0.453(16) 1 d PD C 5
H11A H 0.5169 0.1102 0.7225 0.297 Uiso 0.453(16) 1 calc PR C 5
H11B H 0.5179 0.1726 0.6956 0.297 Uiso 0.453(16) 1 calc PR C 5
O2S O 0.0425(10) 0.0948(10) 0.2439(14) 0.311(8) Uiso 0.50 1 d PD D -5
C5S C 0.0053(15) 0.1090(10) 0.265(2) 0.311(8) Uiso 0.50 1 d PD D -5
H5S1 H -0.0045 0.1499 0.2601 0.373 Uiso 0.50 1 calc PR D -5
H5S2 H 0.0215 0.0935 0.3124 0.373 Uiso 0.50 1 calc PR D -5
C8S C 0.0534(13) 0.0337(11) 0.271(2) 0.311(8) Uiso 0.50 1 d PD D -5
H8S1 H 0.0825 0.0315 0.3245 0.373 Uiso 0.50 1 calc PR D -5
H8S2 H 0.0653 0.0093 0.2500 0.373 Uiso 0.50 1 calc PR D -5
C6S C -0.0455(12) 0.0710(13) 0.1968(19) 0.311(8) Uiso 0.50 1 d PD D -5
H6S1 H -0.0820 0.0730 0.1867 0.373 Uiso 0.50 1 calc PR D -5
H6S2 H -0.0523 0.0777 0.1519 0.373 Uiso 0.50 1 calc PR D -5
C7S C -0.0095(16) 0.0175(10) 0.239(3) 0.311(8) Uiso 0.50 1 d PD D -5
H7S1 H -0.0249 -0.0161 0.2066 0.373 Uiso 0.50 1 calc PR D -5
H7S2 H -0.0089 0.0091 0.2790 0.373 Uiso 0.50 1 calc PR D -5
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_3
N24 Ag2 N25 85.19(15) .
N24 Ag2 O18 90.4(4) .
N25 Ag2 O18 103.4(5) .
N24 Ag2 S13 138.99(12) .
N25 Ag2 S13 132.12(11) .
O18 Ag2 S13 95.2(4) .
N24 Ag2 O39 90.3(3) .
N25 Ag2 O39 89.9(4) .
O18 Ag2 O39 13.6(6) .
S13 Ag2 O39 103.9(3) .
N21 Ag1 N22 84.1(2) .
N21 Ag1 S16 144.26(16) 4_546
N22 Ag1 S16 126.77(13) 4_546
C73 S13 C83 105.4(3) .
C73 S13 Ag2 108.09(16) .
C83 S13 Ag2 106.88(19) .
C76 S16 C86 105.2(3) .
C76 S16 Ag1 103.8(2) 4_556
C86 S16 Ag1 107.4(2) 4_556
O27 S17 O37 115.0(3) .
O27 S17 O17 117.0(4) .
O37 S17 O17 111.7(3) .
O27 S17 C17 104.4(3) .
O37 S17 C17 103.5(4) .
O17 S17 C17 103.2(4) .
C14 N24 N14 105.5(4) .
C14 N24 Ag2 127.0(4) .
N14 N24 Ag2 115.3(3) .
C15 N25 N15 105.3(4) .
C15 N25 Ag2 133.3(4) .
N15 N25 Ag2 121.3(3) .
N14 C16 N15 109.8(4) .
N14 C16 C66 111.7(4) .
N15 C16 C66 113.2(4) .
N14 C16 H16 107.3 .
N15 C16 H16 107.3 .
C66 C16 H16 107.3 .
C35 N15 N25 111.3(4) .
C35 N15 C16 129.5(4) .
N25 N15 C16 119.1(4) .
C34 N14 N24 111.7(5) .
C34 N14 C16 128.2(5) .
N24 N14 C16 120.1(4) .
C33 C23 C73 118.3(5) .
C33 C23 C13 120.5(5) .
C73 C23 C13 121.0(5) .
C11 N21 N11 105.0(7) .
C11 N21 Ag1 126.1(5) .
N11 N21 Ag1 115.5(4) .
C25 C35 N15 106.1(5) .
C25 C35 C55 130.0(5) .
N15 C35 C55 123.8(5) .
N25 C15 C25 109.5(5) .
N25 C15 C45 121.2(5) .
C25 C15 C45 129.2(5) .
C35 C25 C15 107.7(5) .
C35 C25 H25 126.2 .
C15 C25 H25 126.2 .
C12 N22 N12 103.5(5) .
C12 N22 Ag1 135.1(5) .
N12 N22 Ag1 120.7(4) .
N24 C14 C24 110.1(5) .
N24 C14 C44 120.8(6) .
C24 C14 C44 129.1(6) .
N11 C13 N12 110.0(4) .
N11 C13 C23 112.6(5) .
N12 C13 C23 112.4(5) .
N11 C13 H13 107.2 .
N12 C13 H13 107.2 .
C23 C13 H13 107.2 .
C21 C31 N11 103.3(9) .
C21 C31 C41 134.6(9) .
N11 C31 C41 122.1(10) .
C56 C66 C76 117.7(5) .
C56 C66 C16 120.5(5) .
C76 C66 C16 121.7(5) .
C93 C83 C133 119.8(7) .
C93 C83 S13 125.8(6) .
C133 C83 S13 114.4(7) .
C26 C76 C66 120.1(5) .
C26 C76 S16 119.4(4) .
C66 C76 S16 120.4(4) .
C53 C43 C33 119.8(5) .
C53 C43 H43 120.1 .
C33 C43 H43 120.1 .
C46 C56 C66 120.9(5) .
C46 C56 H56 119.6 .
C66 C56 H56 119.6 .
N21 N11 C31 112.8(7) .
N21 N11 C13 120.7(5) .
C31 N11 C13 126.5(8) .
C53 C63 C73 120.8(5) .
C53 C63 H63 119.6 .
C73 C63 H63 119.6 .
C43 C33 C23 121.5(5) .
C43 C33 H33 119.2 .
C23 C33 H33 119.2 .
F37 C17 F27 106.0(6) .
F37 C17 F17 105.6(7) .
F27 C17 F17 105.1(7) .
F37 C17 S17 114.5(6) .
F27 C17 S17 112.8(6) .
F17 C17 S17 112.1(5) .
N22 C12 C22 110.0(6) .
N22 C12 C42 119.6(7) .
C22 C12 C42 130.5(7) .
N14 C34 C24 104.9(5) .
N14 C34 C54 122.7(6) .
C24 C34 C54 132.4(6) .
C43 C53 C63 120.2(5) .
C43 C53 H53 119.9 .
C63 C53 H53 119.9 .
C126 C146 H14A 109.5 .
C126 C146 H14B 109.5 .
H14A C146 H14B 109.5 .
C126 C146 H14C 109.5 .
H14A C146 H14C 109.5 .
H14B C146 H14C 109.5 .
C86 C136 C126 119.4(7) .
C86 C136 H136 120.3 .
C126 C136 H136 120.3 .
C35 C55 H55A 109.5 .
C35 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C35 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C32 N12 N22 112.6(5) .
C32 N12 C13 127.8(6) .
N22 N12 C13 119.6(5) .
C136 C86 C96 119.1(6) .
C136 C86 S16 126.0(5) .
C96 C86 S16 114.7(5) .
C11 C51 H51A 109.5 .
C11 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C11 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C23 C73 C63 119.4(5) .
C23 C73 S13 121.0(4) .
C63 C73 S13 119.4(4) .
C46 C36 C26 118.7(6) .
C46 C36 H36 120.6 .
C26 C36 H36 120.6 .
C116 C106 C96 121.0(9) .
C116 C106 H106 119.5 .
C96 C106 H106 119.5 .
C106 C116 C126 122.6(9) .
C106 C116 H116 118.7 .
C126 C116 H116 118.7 .
N21 C11 C21 109.5(9) .
N21 C11 C51 121.5(9) .
C21 C11 C51 128.8(8) .
C106 C96 C86 119.6(8) .
C106 C96 H96 120.2 .
C86 C96 H96 120.2 .
C83 C133 C123 122.1(10) .
C83 C133 H133 118.9 .
C123 C133 H133 118.9 .
C116 C126 C136 118.3(7) .
C116 C126 C146 121.8(9) .
C136 C126 C146 119.9(9) .
C36 C46 C56 120.9(6) .
C36 C46 H46 119.5 .
C56 C46 H46 119.5 .
C15 C45 H45A 109.5 .
C15 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C15 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C76 C26 C36 121.5(6) .
C76 C26 H26 119.3 .
C36 C26 H26 119.3 .
C31 C41 H41A 109.5 .
C31 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C31 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C12 C42 H42A 109.5 .
C12 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C12 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C14 C44 H44A 109.5 .
C14 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C14 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C22 C32 N12 105.1(7) .
C22 C32 C52 131.4(9) .
N12 C32 C52 123.5(7) .
C83 C93 C103 118.0(8) .
C83 C93 H93 121.0 .
C103 C93 H93 121.0 .
C32 C22 C12 108.9(7) .
C32 C22 H22 125.6 .
C12 C22 H22 125.6 .
C31 C21 C11 109.4(8) .
C31 C21 H21 125.3 .
C11 C21 H21 125.3 .
C32 C52 H52A 109.5 .
C32 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C32 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C103 C143 H14D 109.5 .
C103 C143 H14E 109.5 .
H14D C143 H14E 109.5 .
C103 C143 H14F 109.5 .
H14D C143 H14F 109.5 .
H14E C143 H14F 109.5 .
C113 C103 C143 127.0(12) .
C113 C103 C93 116.3(9) .
C143 C103 C93 116.5(11) .
C34 C24 C14 107.8(5) .
C34 C24 H24 126.1 .
C14 C24 H24 126.1 .
C34 C54 H54A 109.5 .
C34 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C34 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C113 C123 C133 115.8(13) .
C113 C123 H123 122.1 .
C133 C123 H123 122.1 .
C123 C113 C103 127.9(13) .
C123 C113 H113 116.0 .
C103 C113 H113 116.0 .
O28 S18 O18 109.3(11) .
O28 S18 O38 88.2(12) .
O18 S18 O38 102.9(15) .
O28 S18 C18 119.4(11) .
O18 S18 C18 119.1(12) .
O38 S18 C18 112.4(16) .
S18 O18 Ag2 124.4(11) .
F38 C18 F18 118.4(19) .
F38 C18 F28 116(2) .
F18 C18 F28 115.3(19) .
F38 C18 S18 99.6(14) .
F18 C18 S18 103.9(15) .
F28 C18 S18 99.3(14) .
O19 S19 O39 115.0(15) .
O19 S19 O29 100.1(14) .
O39 S19 O29 133.2(14) .
O19 S19 C19 106.2(13) .
O39 S19 C19 103.9(10) .
O29 S19 C19 94.3(10) .
S19 O39 Ag2 134.4(12) .
F29 C19 F19 110.9(18) .
F29 C19 F39 106.6(17) .
F19 C19 F39 131(2) .
F29 C19 S19 103.9(15) .
F19 C19 S19 104.3(14) .
F39 C19 S19 96.5(13) .
O310 S110 O210 129.1(18) .
O310 S110 O110 108(2) .
O210 S110 O110 114(2) .
O310 S110 C110 101.8(12) .
O210 S110 C110 101.7(11) .
O110 S110 C110 95.6(13) .
F310 C110 F210 103.4(18) .
F310 C110 F110 95.1(17) .
F210 C110 F110 101.7(18) .
F310 C110 S110 125.5(17) .
F210 C110 S110 109.6(15) .
F110 C110 S110 118.1(16) .
C4S O1S C1S 107(2) .
C2S C3S C4S 96.8(17) .
C2S C3S H3S1 112.4 .
C4S C3S H3S1 112.4 .
C2S C3S H3S2 112.4 .
C4S C3S H3S2 112.4 .
H3S1 C3S H3S2 110.0 .
O1S C4S C3S 105.4(18) .
O1S C4S H4S1 110.7 .
C3S C4S H4S1 110.7 .
O1S C4S H4S2 110.7 .
C3S C4S H4S2 110.7 .
H4S1 C4S H4S2 108.8 .
O1S C1S C2S 97.9(19) .
O1S C1S H1S1 112.2 .
C2S C1S H1S1 112.2 .
O1S C1S H1S2 112.2 .
C2S C1S H1S2 112.2 .
H1S1 C1S H1S2 109.8 .
C3S C2S C1S 94(2) .
C3S C2S H2S1 112.9 .
C1S C2S H2S1 112.9 .
C3S C2S H2S2 112.9 .
C1S C2S H2S2 112.9 .
H2S1 C2S H2S2 110.3 .
O3S C9S C10S 105.1(17) .
O3S C9S H9S1 110.7 .
C10S C9S H9S1 110.7 .
O3S C9S H9S2 110.7 .
C10S C9S H9S2 110.7 .
H9S1 C9S H9S2 108.8 .
C9S O3S C12S 111.9(19) .
C9S C10S C11S 101.4(18) .
C9S C10S H10A 111.5 .
C11S C10S H10A 111.5 .
C9S C10S H10B 111.5 .
C11S C10S H10B 111.5 .
H10A C10S H10B 109.3 .
O3S C12S C11S 99(2) .
O3S C12S H12A 111.9 .
C11S C12S H12A 111.9 .
O3S C12S H12B 111.9 .
C11S C12S H12B 111.9 .
H12A C12S H12B 109.6 .
C12S C11S C10S 103(2) .
C12S C11S H11A 111.2 .
C10S C11S H11A 111.2 .
C12S C11S H11B 111.2 .
C10S C11S H11B 111.2 .
H11A C11S H11B 109.1 .
C8S O2S C5S 93.2(17) .
O2S C5S C6S 88.4(16) .
O2S C5S H5S1 113.9 .
C6S C5S H5S1 113.9 .
O2S C5S H5S2 113.9 .
C6S C5S H5S2 113.9 .
H5S1 C5S H5S2 111.1 .
O2S C8S C7S 99.6(15) .
O2S C8S H8S1 111.9 .
C7S C8S H8S1 111.9 .
O2S C8S H8S2 111.9 .
C7S C8S H8S2 111.9 .
H8S1 C8S H8S2 109.6 .
C7S C6S C5S 88.8(18) .
C7S C6S H6S1 113.9 .
C5S C6S H6S1 113.9 .
C7S C6S H6S2 113.9 .
C5S C6S H6S2 113.9 .
H6S1 C6S H6S2 111.1 .
C6S C7S C8S 103.8(18) .
C6S C7S H7S1 111.0 .
C8S C7S H7S1 111.0 .
C6S C7S H7S2 111.0 .
C8S C7S H7S2 111.0 .
H7S1 C7S H7S2 109.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N24 2.290(4) .
Ag2 N25 2.303(4) .
Ag2 O18 2.423(18) .
Ag2 S13 2.4535(14) .
Ag2 O39 2.518(14) .
Ag1 N21 2.283(5) .
Ag1 N22 2.318(6) .
Ag1 S16 2.4995(17) 4_546
S13 C73 1.768(5) .
S13 C83 1.791(7) .
S16 C76 1.779(5) .
S16 C86 1.783(6) .
S16 Ag1 2.4995(17) 4_556
S17 O27 1.418(5) .
S17 O37 1.424(5) .
S17 O17 1.426(4) .
S17 C17 1.786(8) .
N24 C14 1.330(6) .
N24 N14 1.376(5) .
N25 C15 1.327(6) .
N25 N15 1.372(5) .
C16 N14 1.450(6) .
C16 N15 1.459(6) .
C16 C66 1.525(7) .
C16 H16 0.9800 .
N15 C35 1.351(6) .
N14 C34 1.360(7) .
C23 C33 1.388(7) .
C23 C73 1.390(7) .
C23 C13 1.516(7) .
N21 C11 1.314(8) .
N21 N11 1.363(7) .
C35 C25 1.346(7) .
C35 C55 1.488(7) .
C15 C25 1.396(7) .
C15 C45 1.494(7) .
C25 H25 0.9300 .
N22 C12 1.343(7) .
N22 N12 1.368(6) .
C14 C24 1.383(8) .
C14 C44 1.481(8) .
C13 N11 1.448(7) .
C13 N12 1.468(7) .
C13 H13 0.9800 .
C31 C21 1.348(13) .
C31 N11 1.369(8) .
C31 C41 1.485(12) .
C66 C56 1.391(7) .
C66 C76 1.395(7) .
C83 C93 1.358(9) .
C83 C133 1.383(9) .
C76 C26 1.369(7) .
C43 C53 1.355(8) .
C43 C33 1.378(7) .
C43 H43 0.9300 .
C56 C46 1.373(7) .
C56 H56 0.9300 .
C63 C53 1.376(7) .
C63 C73 1.390(7) .
C63 H63 0.9300 .
C33 H33 0.9300 .
C17 F37 1.293(8) .
C17 F27 1.306(8) .
C17 F17 1.338(8) .
C12 C22 1.372(9) .
C12 C42 1.508(9) .
C34 C24 1.380(8) .
C34 C54 1.488(8) .
C53 H53 0.9300 .
C146 C126 1.441(9) .
C146 H14A 0.9600 .
C146 H14B 0.9600 .
C146 H14C 0.9600 .
C136 C86 1.360(8) .
C136 C126 1.425(9) .
C136 H136 0.9300 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
N12 C32 1.350(8) .
C86 C96 1.391(9) .
C51 C11 1.501(12) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C36 C46 1.364(8) .
C36 C26 1.374(8) .
C36 H36 0.9300 .
C106 C116 1.310(11) .
C106 C96 1.368(10) .
C106 H106 0.9300 .
C116 C126 1.343(10) .
C116 H116 0.9300 .
C11 C21 1.388(12) .
C96 H96 0.9300 .
C133 C123 1.417(13) .
C133 H133 0.9300 .
C46 H46 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C26 H26 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C32 C22 1.335(9) .
C32 C52 1.505(10) .
C93 C103 1.466(11) .
C93 H93 0.9300 .
C22 H22 0.9300 .
C21 H21 0.9300 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C143 C103 1.439(12) .
C143 H14D 0.9600 .
C143 H14E 0.9600 .
C143 H14F 0.9600 .
C103 C113 1.363(12) .
C24 H24 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C123 C113 1.273(15) .
C123 H123 0.9300 .
C113 H113 0.9300 .
S18 O28 1.442(12) .
S18 O18 1.448(14) .
S18 O38 1.514(17) .
S18 C18 1.751(18) .
C18 F38 1.302(17) .
C18 F18 1.303(17) .
C18 F28 1.316(17) .
S19 O19 1.431(15) .
S19 O39 1.471(14) .
S19 O29 1.580(14) .
S19 C19 1.721(15) .
C19 F29 1.303(17) .
C19 F19 1.335(16) .
C19 F39 1.380(16) .
S110 O310 1.363(16) .
S110 O210 1.397(15) .
S110 O110 1.510(18) .
S110 C110 1.844(15) .
F110 C110 1.369(17) .
F310 C110 1.286(17) .
F210 C110 1.322(18) .
O1S C4S 1.430(17) .
O1S C1S 1.51(2) .
C3S C2S 1.541(19) .
C3S C4S 1.573(19) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S H4S1 0.9700 .
C4S H4S2 0.9700 .
C1S C2S 1.57(2) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C9S O3S 1.459(18) .
C9S C10S 1.514(19) .
C9S H9S1 0.9700 .
C9S H9S2 0.9700 .
O3S C12S 1.48(2) .
C10S C11S 1.54(2) .
C10S H10A 0.9700 .
C10S H10B 0.9700 .
C12S C11S 1.536(19) .
C12S H12A 0.9700 .
C12S H12B 0.9700 .
C11S H11A 0.9700 .
C11S H11B 0.9700 .
O2S C8S 1.487(18) .
O2S C5S 1.55(2) .
C5S C6S 1.57(2) .
C5S H5S1 0.9700 .
C5S H5S2 0.9700 .
C8S C7S 1.566(19) .
C8S H8S1 0.9700 .
C8S H8S2 0.9700 .
C6S C7S 1.505(19) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
