#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/27/4122767.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_4122767
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         'C56 H52 Ag2 F6 N8 O6 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H56 Ag2 Cl4 F6 N8 O6 S4'
_chemical_formula_weight         1560.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.444(1)
_cell_length_b                   20.464(1)
_cell_length_c                   28.423(1)
_cell_measurement_reflns_used    15981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.81
_cell_volume                     13054.5(10)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart 1000 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  0.1383
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105467
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         11438
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0515
_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)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5330
_reflns_number_total             11438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507555j_si_002.cif
_cod_data_source_block           ib201dh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4122767
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.169104(19) 0.40610(2) 0.252925(17) 0.04950(14) Uani 1 1 d . . .
Ag1 Ag 0.01793(2) 0.66816(2) 0.094610(18) 0.06150(16) Uani 1 1 d . . .
S17 S 0.28981(7) 0.43372(9) 0.17300(6) 0.0558(5) Uani 1 1 d . . .
S13 S 0.11948(6) 0.46421(7) 0.18937(5) 0.0434(4) Uani 1 1 d . . .
S16 S 0.06095(7) 0.22285(7) 0.36209(6) 0.0546(5) Uani 1 1 d . . .
N11 N 0.09038(18) 0.5393(2) 0.09524(15) 0.0345(11) Uani 1 1 d . . .
N15 N 0.20480(19) 0.3780(2) 0.36191(18) 0.0409(12) Uani 1 1 d . . .
O37 O 0.25008(17) 0.4828(2) 0.15634(16) 0.0750(14) Uani 1 1 d . . .
F17 F 0.33477(18) 0.3302(2) 0.13355(15) 0.0993(14) Uani 1 1 d . . .
N24 N 0.1634(2) 0.2987(2) 0.27357(19) 0.0481(13) Uani 1 1 d . . .
C14 C 0.1860(3) 0.2519(3) 0.2472(3) 0.0584(18) Uani 1 1 d . . .
N14 N 0.17643(19) 0.2824(2) 0.31909(19) 0.0419(12) Uani 1 1 d . . .
C76 C 0.0866(2) 0.4178(3) 0.35681(18) 0.0428(15) Uani 1 1 d . C .
H76 H 0.1184 0.4469 0.3567 0.051 Uiso 1 1 calc R . .
C26 C 0.0975(2) 0.3513(3) 0.35577(18) 0.0355(14) Uani 1 1 d . . .
C23 C 0.1264(2) 0.5954(3) 0.16707(19) 0.0375(14) Uani 1 1 d . . .
C16 C 0.1611(2) 0.3256(3) 0.3581(2) 0.0395(14) Uani 1 1 d . C .
H16 H 0.1641 0.2996 0.3870 0.047 Uiso 1 1 calc R . .
N21 N 0.03178(19) 0.5555(2) 0.10373(16) 0.0406(12) Uani 1 1 d . . .
N12 N 0.1552(2) 0.6306(2) 0.08606(16) 0.0429(12) Uani 1 1 d . . .
C63 C 0.1150(3) 0.5704(3) 0.2499(2) 0.0560(17) Uani 1 1 d . . .
H63 H 0.1111 0.5397 0.2738 0.067 Uiso 1 1 calc R B .
C83 C 0.0436(2) 0.4393(3) 0.1925(2) 0.0408(15) Uani 1 1 d . . .
F27 F 0.3232(2) 0.4106(3) 0.08708(15) 0.1189(16) Uani 1 1 d . . .
C31 C 0.0949(3) 0.4912(3) 0.0623(2) 0.0429(15) Uani 1 1 d . B .
C73 C 0.1187(2) 0.5492(3) 0.2025(2) 0.0431(15) Uani 1 1 d . . .
F37 F 0.2478(2) 0.3550(2) 0.10890(15) 0.1049(15) Uani 1 1 d . . .
C15 C 0.2553(3) 0.4613(3) 0.3394(3) 0.0498(17) Uani 1 1 d . . .
C11 C 0.0005(2) 0.5150(3) 0.0760(2) 0.0441(16) Uani 1 1 d . . .
C35 C 0.2362(3) 0.3975(3) 0.4004(2) 0.0512(17) Uani 1 1 d . . .
O27 O 0.34953(16) 0.4550(2) 0.18204(15) 0.0721(13) Uani 1 1 d . . .
C13 C 0.1385(2) 0.5753(3) 0.11639(19) 0.0377(14) Uani 1 1 d . . .
H13 H 0.1729 0.5458 0.1172 0.045 Uiso 1 1 calc R . .
C36 C 0.0491(2) 0.3086(3) 0.3581(2) 0.0412(15) Uani 1 1 d . C .
C51 C 0.1538(2) 0.4666(3) 0.0462(2) 0.0566(18) Uani 1 1 d . . .
H51A H 0.1480 0.4335 0.0227 0.085 Uiso 1 1 calc R B .
H51B H 0.1751 0.4484 0.0724 0.085 Uiso 1 1 calc R . .
H51C H 0.1764 0.5020 0.0330 0.085 Uiso 1 1 calc R . .
C32 C 0.2104(3) 0.6512(3) 0.0749(2) 0.0518(17) Uani 1 1 d . . .
C22 C 0.2025(3) 0.7069(3) 0.0495(2) 0.063(2) Uani 1 1 d . . .
H22 H 0.2323 0.7329 0.0366 0.076 Uiso 1 1 calc R B .
C143 C -0.1284(3) 0.3564(3) 0.2002(3) 0.066(2) Uani 1 1 d . . .
H143 H -0.1521 0.3624 0.2267 0.079 Uiso 1 1 calc R . .
C34 C 0.2079(3) 0.2249(3) 0.3207(3) 0.0569(19) Uani 1 1 d . . .
C153 C -0.0718(3) 0.3858(3) 0.1981(2) 0.0505(17) Uani 1 1 d . . .
C46 C -0.0086(3) 0.3326(3) 0.3603(2) 0.0564(17) Uani 1 1 d . . .
H46 H -0.0405 0.3037 0.3619 0.068 Uiso 1 1 calc R C .
C93 C 0.0221(3) 0.4029(3) 0.1562(2) 0.0461(15) Uani 1 1 d . . .
H93 H 0.0461 0.3953 0.1302 0.055 Uiso 1 1 calc R . .
O17 O 0.26576(17) 0.3907(2) 0.20873(15) 0.0704(13) Uani 1 1 d . . .
C33 C 0.1300(2) 0.6612(3) 0.1798(2) 0.0533(17) Uani 1 1 d . . .
H33 H 0.1358 0.6925 0.1565 0.064 Uiso 1 1 calc R . .
N25 N 0.21589(19) 0.4179(2) 0.32404(16) 0.0411(12) Uani 1 1 d . . .
C56 C -0.0189(3) 0.3988(3) 0.3601(2) 0.0654(19) Uani 1 1 d . C .
H56 H -0.0578 0.4146 0.3615 0.078 Uiso 1 1 calc R . .
N22 N 0.1120(2) 0.6715(2) 0.06933(17) 0.0499(13) Uani 1 1 d . B .
C12 C 0.1420(3) 0.7173(3) 0.0467(2) 0.0539(18) Uani 1 1 d . B .
C25 C 0.2681(3) 0.4504(3) 0.3862(2) 0.0599(19) Uani 1 1 d . . .
H25 H 0.2939 0.4749 0.4048 0.072 Uiso 1 1 calc R . .
C21 C 0.0379(3) 0.4748(3) 0.0500(2) 0.0491(17) Uani 1 1 d . B .
H21 H 0.0265 0.4430 0.0285 0.059 Uiso 1 1 calc R . .
C53 C 0.1172(3) 0.6356(4) 0.2609(2) 0.068(2) Uani 1 1 d . . .
H53 H 0.1132 0.6490 0.2920 0.082 Uiso 1 1 calc R . .
C42 C 0.1091(3) 0.7706(3) 0.0226(2) 0.080(2) Uani 1 1 d . . .
H42A H 0.0692 0.7565 0.0160 0.119 Uiso 1 1 calc R B .
H42B H 0.1289 0.7814 -0.0063 0.119 Uiso 1 1 calc R . .
H42C H 0.1079 0.8084 0.0425 0.119 Uiso 1 1 calc R . .
C41 C -0.0663(2) 0.5154(3) 0.0776(2) 0.065(2) Uani 1 1 d . . .
H41A H -0.0792 0.5251 0.1091 0.097 Uiso 1 1 calc R . .
H41B H -0.0811 0.4734 0.0684 0.097 Uiso 1 1 calc R . .
H41C H -0.0812 0.5481 0.0565 0.097 Uiso 1 1 calc R . .
C173 C 0.0084(3) 0.4499(3) 0.2321(2) 0.066(2) Uani 1 1 d . . .
H173 H 0.0231 0.4748 0.2570 0.080 Uiso 1 1 calc R . .
C66 C 0.0280(3) 0.4417(3) 0.3580(2) 0.0584(18) Uani 1 1 d . . .
H66 H 0.0210 0.4865 0.3574 0.070 Uiso 1 1 calc R C .
C113 C -0.0597(3) 0.3395(3) 0.1203(3) 0.066(2) Uani 1 1 d . . .
H113 H -0.0377 0.3343 0.0928 0.079 Uiso 1 1 calc R . .
C24 C 0.2135(3) 0.2057(3) 0.2752(3) 0.065(2) Uani 1 1 d . . .
H24 H 0.2326 0.1680 0.2648 0.078 Uiso 1 1 calc R . .
C45 C 0.2787(3) 0.5127(3) 0.3068(2) 0.072(2) Uani 1 1 d . . .
H45A H 0.2535 0.5154 0.2795 0.108 Uiso 1 1 calc R . .
H45B H 0.3184 0.5015 0.2972 0.108 Uiso 1 1 calc R . .
H45C H 0.2791 0.5542 0.3226 0.108 Uiso 1 1 calc R . .
C54 C 0.2262(3) 0.1961(3) 0.3658(3) 0.079(2) Uani 1 1 d . . .
H54A H 0.2489 0.1572 0.3600 0.119 Uiso 1 1 calc R . .
H54B H 0.1914 0.1854 0.3839 0.119 Uiso 1 1 calc R . .
H54C H 0.2501 0.2269 0.3828 0.119 Uiso 1 1 calc R . .
C163 C -0.0479(3) 0.4239(3) 0.2347(2) 0.067(2) Uani 1 1 d . . .
H163 H -0.0709 0.4318 0.2613 0.080 Uiso 1 1 calc R . .
C103 C -0.0365(3) 0.3761(3) 0.1574(2) 0.0488(17) Uani 1 1 d . . .
C123 C -0.1155(3) 0.3107(3) 0.1243(3) 0.074(2) Uani 1 1 d . . .
H123 H -0.1304 0.2853 0.0999 0.089 Uiso 1 1 calc R . .
C52 C 0.2649(3) 0.6157(3) 0.0907(3) 0.082(2) Uani 1 1 d . . .
H52A H 0.2661 0.6148 0.1245 0.123 Uiso 1 1 calc R B .
H52B H 0.2997 0.6378 0.0790 0.123 Uiso 1 1 calc R . .
H52C H 0.2641 0.5718 0.0789 0.123 Uiso 1 1 calc R . .
C133 C -0.1486(3) 0.3199(4) 0.1643(3) 0.074(2) Uani 1 1 d . . .
H133 H -0.1859 0.3003 0.1667 0.089 Uiso 1 1 calc R . .
C44 C 0.1799(3) 0.2518(3) 0.1953(2) 0.084(2) Uani 1 1 d . . .
H44A H 0.1578 0.2897 0.1856 0.127 Uiso 1 1 calc R . .
H44B H 0.1591 0.2131 0.1856 0.127 Uiso 1 1 calc R . .
H44C H 0.2187 0.2527 0.1811 0.127 Uiso 1 1 calc R . .
C43 C 0.1252(3) 0.6809(3) 0.2263(3) 0.072(2) Uani 1 1 d . . .
H43 H 0.1275 0.7250 0.2339 0.087 Uiso 1 1 calc R B .
C17 C 0.2988(4) 0.3798(4) 0.1225(3) 0.069(2) Uani 1 1 d . . .
C55 C 0.2336(3) 0.3629(3) 0.4459(2) 0.077(2) Uani 1 1 d . . .
H55A H 0.2672 0.3752 0.4648 0.116 Uiso 1 1 calc R . .
H55B H 0.2345 0.3166 0.4405 0.116 Uiso 1 1 calc R . .
H55C H 0.1975 0.3743 0.4619 0.116 Uiso 1 1 calc R . .
Cl1 Cl 0.27095(12) 0.10323(14) 0.46484(9) 0.1364(9) Uani 1 1 d . . .
Cl2 Cl 0.36871(11) 0.09710(14) 0.39870(11) 0.1503(10) Uani 1 1 d . . .
Cl3 Cl -0.10357(14) 0.94269(18) -0.02022(14) 0.2062(16) Uani 1 1 d . . .
Cl4 Cl 0.01606(16) 0.90520(18) -0.01211(15) 0.2188(17) Uani 1 1 d . . .
C1S C 0.3343(4) 0.0637(4) 0.4495(4) 0.136(4) Uani 1 1 d . . .
H1S1 H 0.3251 0.0181 0.4437 0.163 Uiso 1 1 calc R . .
H1S2 H 0.3621 0.0656 0.4755 0.163 Uiso 1 1 calc R . .
C2S C -0.0475(4) 0.9114(5) 0.0166(4) 0.157(4) Uani 1 1 d . . .
H2S1 H -0.0424 0.9400 0.0435 0.189 Uiso 1 1 calc R . .
H2S2 H -0.0593 0.8687 0.0281 0.189 Uiso 1 1 calc R . .
O18 O -0.0678(5) 0.6609(5) 0.0260(4) 0.057(4) Uiso 0.45 1 d PD A 1
S18 S -0.1057(4) 0.7147(4) 0.0164(3) 0.061(4) Uiso 0.45 1 d PD A 1
O28 O -0.0897(6) 0.7713(6) 0.0443(4) 0.056(4) Uiso 0.45 1 d PD A 1
F38 F -0.1067(8) 0.6908(7) -0.0745(5) 0.112(7) Uiso 0.45 1 d PD A 1
F18 F -0.1261(6) 0.7850(5) -0.0586(4) 0.075(4) Uiso 0.45 1 d PD A 1
C18 C -0.0932(8) 0.7352(9) -0.0442(6) 0.088(9) Uiso 0.45 1 d PD A 1
O38 O -0.1633(6) 0.6940(6) 0.0193(5) 0.102(4) Uiso 0.45 1 d PD A 1
F28 F -0.0394(6) 0.7530(6) -0.0516(4) 0.129(5) Uiso 0.45 1 d PD A 1
S19 S -0.0957(4) 0.7116(4) 0.0188(3) 0.045(4) Uiso 0.35 1 d PD B 2
O39 O -0.1322(6) 0.6592(6) 0.0303(5) 0.078(4) Uiso 0.35 1 d PD B 2
O19 O -0.0336(7) 0.6948(9) 0.0163(7) 0.102(8) Uiso 0.35 1 d PD B 2
F19 F -0.1664(7) 0.7324(11) -0.0496(7) 0.162(8) Uiso 0.35 1 d PD B 2
F29 F -0.0849(9) 0.7797(7) -0.0593(5) 0.128(6) Uiso 0.35 1 d PD B 2
C19 C -0.1089(8) 0.7262(7) -0.0414(5) 0.026(5) Uiso 0.35 1 d PD B 2
F39 F -0.0850(6) 0.6837(7) -0.0712(4) 0.062(4) Uiso 0.35 1 d PD B 2
O29 O -0.1220(6) 0.7671(6) 0.0410(6) 0.071(5) Uiso 0.35 1 d PD B 2
S110 S -0.0646(4) 0.7364(5) 0.0034(4) 0.073(3) Uiso 0.20 1 d PD B 3
O110 O -0.0249(8) 0.7697(8) -0.0301(6) 0.039(4) Uiso 0.20 1 d PD B 3
O310 O -0.0972(14) 0.7776(12) 0.0337(9) 0.039(4) Uiso 0.20 1 d PD B 3
O210 O -0.0427(12) 0.6731(10) 0.0195(9) 0.039(4) Uiso 0.20 1 d PD B 3
F210 F -0.1491(10) 0.7687(12) -0.0538(7) 0.054(7) Uiso 0.20 1 d PDU B 3
F110 F -0.1715(10) 0.6960(12) -0.0102(10) 0.120(9) Uiso 0.20 1 d PDU B 3
F310 F -0.1128(9) 0.6701(9) -0.0666(6) 0.035(5) Uiso 0.20 1 d PDU B 3
C110 C -0.1257(10) 0.7157(13) -0.0349(9) 0.23(3) Uiso 0.20 1 d PDU B 3
C86 C 0.0584(4) 0.1880(5) 0.3063(3) 0.045(3) Uiso 0.73 1 d P C 4
C96 C 0.0827(4) 0.1240(4) 0.3025(3) 0.064(3) Uiso 0.73 1 d P C 4
H96 H 0.0976 0.1024 0.3288 0.077 Uiso 0.73 1 calc PR C 4
C106 C 0.0834(4) 0.0959(5) 0.2602(3) 0.071(3) Uiso 0.73 1 d P C 4
H106 H 0.1006 0.0546 0.2580 0.085 Uiso 0.73 1 calc PR C 4
C116 C 0.0610(5) 0.1229(6) 0.2196(4) 0.050(4) Uiso 0.73 1 d P C 4
C126 C 0.0596(5) 0.0926(6) 0.1753(4) 0.075(3) Uiso 0.73 1 d P C 4
H126 H 0.0767 0.0515 0.1713 0.090 Uiso 0.73 1 calc PR C 4
C136 C 0.0335(5) 0.1235(6) 0.1384(5) 0.070(4) Uiso 0.73 1 d P C 4
H136 H 0.0348 0.1051 0.1085 0.084 Uiso 0.73 1 calc PR C 4
C146 C 0.0059(6) 0.1801(6) 0.1454(5) 0.077(5) Uiso 0.73 1 d P C 4
H146 H -0.0163 0.1966 0.1205 0.093 Uiso 0.73 1 calc PR C 4
C156 C 0.0069(5) 0.2169(6) 0.1862(4) 0.084(4) Uiso 0.73 1 d P C 4
H156 H -0.0089 0.2588 0.1880 0.100 Uiso 0.73 1 calc PR C 4
C166 C 0.0336(5) 0.1858(5) 0.2242(4) 0.059(3) Uiso 0.73 1 d P C 4
C176 C 0.0348(4) 0.2176(5) 0.2684(4) 0.057(3) Uiso 0.73 1 d P C 4
H176 H 0.0190 0.2594 0.2712 0.068 Uiso 0.73 1 calc PR C 4
C97 C 0.0686(8) 0.1599(10) 0.2777(8) 0.032(5) Uiso 0.27 1 d P C 5
H97 H 0.0929 0.1351 0.2974 0.039 Uiso 0.27 1 calc PR C 5
C177 C 0.0048(9) 0.2500(10) 0.2669(7) 0.034(5) Uiso 0.27 1 d P C 5
H177 H -0.0138 0.2858 0.2806 0.041 Uiso 0.27 1 calc PR C 5
C117 C 0.0907(9) 0.0879(10) 0.2081(8) 0.042(6) Uiso 0.27 1 d P C 5
H117 H 0.1158 0.0613 0.2258 0.050 Uiso 0.27 1 calc PR C 5
C87 C 0.0415(11) 0.2140(12) 0.2931(11) 0.036(7) Uiso 0.27 1 d P C 5
C167 C -0.0064(10) 0.2373(10) 0.2229(9) 0.049(6) Uiso 0.27 1 d P C 5
H167 H -0.0337 0.2623 0.2061 0.059 Uiso 0.27 1 calc PR C 5
C157 C 0.0253(13) 0.1821(15) 0.1998(12) 0.060(9) Uiso 0.27 1 d P C 5
C107 C 0.0590(12) 0.1424(15) 0.2312(10) 0.038(9) Uiso 0.27 1 d P C 5
C147 C 0.0284(17) 0.175(2) 0.1467(16) 0.092(15) Uiso 0.27 1 d P C 5
H147 H 0.0155 0.2067 0.1253 0.111 Uiso 0.27 1 calc PR C 5
C127 C 0.0840(10) 0.0766(11) 0.1636(8) 0.045(7) Uiso 0.27 1 d P C 5
H127 H 0.1019 0.0391 0.1516 0.054 Uiso 0.27 1 calc PR C 5
C137 C 0.0544(13) 0.1132(13) 0.1342(11) 0.051(9) Uiso 0.27 1 d P C 5
H137 H 0.0498 0.0984 0.1035 0.061 Uiso 0.27 1 calc PR C 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'
Cl Cl 0.1484 0.1585 '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
N24 Ag2 N25 84.25(17) . .
N24 Ag2 S13 129.56(14) . .
N25 Ag2 S13 144.48(11) . .
N24 Ag2 O17 93.20(16) . .
N25 Ag2 O17 93.34(14) . .
S13 Ag2 O17 94.88(10) . .
N22 Ag1 N21 86.57(17) . .
N22 Ag1 S16 147.00(13) . 3
N21 Ag1 S16 119.63(11) . 3
N22 Ag1 O210 103.6(6) . .
N21 Ag1 O210 101.7(5) . .
S16 Ag1 O210 91.0(5) 3 .
N22 Ag1 O19 98.1(4) . .
N21 Ag1 O19 111.4(4) . .
S16 Ag1 O19 90.7(4) 3 .
O210 Ag1 O19 11.2(7) . .
O37 S17 O27 115.6(3) . .
O37 S17 O17 115.4(2) . .
O27 S17 O17 114.0(3) . .
O37 S17 C17 103.5(3) . .
O27 S17 C17 102.8(3) . .
O17 S17 C17 103.1(3) . .
C73 S13 C83 105.1(3) . .
C73 S13 Ag2 109.0(2) . .
C83 S13 Ag2 105.11(19) . .
C86 S16 C36 109.9(4) . .
C86 S16 C87 21.5(7) . .
C36 S16 C87 89.6(8) . .
C86 S16 Ag1 104.4(3) . 3_545
C36 S16 Ag1 112.22(19) . 3_545
C87 S16 Ag1 107.1(6) . 3_545
C31 N11 N21 111.4(4) . .
C31 N11 C13 126.9(5) . .
N21 N11 C13 121.4(4) . .
C35 N15 N25 111.2(5) . .
C35 N15 C16 128.6(5) . .
N25 N15 C16 120.1(5) . .
C14 N24 N14 106.1(5) . .
C14 N24 Ag2 122.2(4) . .
N14 N24 Ag2 117.9(3) . .
N24 C14 C24 110.0(7) . .
N24 C14 C44 122.1(7) . .
C24 C14 C44 128.0(7) . .
N24 N14 C34 110.6(5) . .
N24 N14 C16 121.3(5) . .
C34 N14 C16 128.0(6) . .
C26 C76 C66 120.6(5) . .
C26 C76 H76 119.7 . .
C66 C76 H76 119.7 . .
C76 C26 C36 118.6(5) . .
C76 C26 C16 120.3(5) . .
C36 C26 C16 120.7(5) . .
C73 C23 C33 118.3(5) . .
C73 C23 C13 121.6(5) . .
C33 C23 C13 119.7(5) . .
N15 C16 N14 110.1(4) . .
N15 C16 C26 112.4(4) . .
N14 C16 C26 113.4(4) . .
N15 C16 H16 106.9 . .
N14 C16 H16 106.9 . .
C26 C16 H16 106.9 . .
C11 N21 N11 104.4(4) . .
C11 N21 Ag1 118.3(3) . .
N11 N21 Ag1 110.1(3) . .
C32 N12 N22 112.3(5) . .
C32 N12 C13 127.9(5) . .
N22 N12 C13 119.6(5) . .
C53 C63 C73 120.8(6) . .
C53 C63 H63 119.6 . .
C73 C63 H63 119.6 . .
C93 C83 C173 119.8(5) . .
C93 C83 S13 117.3(5) . .
C173 C83 S13 122.6(5) . .
N11 C31 C21 106.4(5) . .
N11 C31 C51 121.6(5) . .
C21 C31 C51 132.0(6) . .
C23 C73 C63 119.2(5) . .
C23 C73 S13 120.6(5) . .
C63 C73 S13 120.0(5) . .
N25 C15 C25 110.3(6) . .
N25 C15 C45 120.0(6) . .
C25 C15 C45 129.7(6) . .
N21 C11 C21 111.3(5) . .
N21 C11 C41 120.0(6) . .
C21 C11 C41 128.7(6) . .
C25 C35 N15 105.5(6) . .
C25 C35 C55 131.6(6) . .
N15 C35 C55 122.9(6) . .
N11 C13 N12 109.9(4) . .
N11 C13 C23 113.6(4) . .
N12 C13 C23 113.0(4) . .
N11 C13 H13 106.6 . .
N12 C13 H13 106.6 . .
C23 C13 H13 106.6 . .
C46 C36 C26 120.5(5) . .
C46 C36 S16 119.1(4) . .
C26 C36 S16 120.3(4) . .
C31 C51 H51A 109.5 . .
C31 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C31 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N12 C32 C22 105.5(6) . .
N12 C32 C52 122.1(6) . .
C22 C32 C52 132.4(6) . .
C32 C22 C12 106.9(6) . .
C32 C22 H22 126.6 . .
C12 C22 H22 126.6 . .
C133 C143 C153 120.7(7) . .
C133 C143 H143 119.6 . .
C153 C143 H143 119.6 . .
C24 C34 N14 105.4(6) . .
C24 C34 C54 133.5(7) . .
N14 C34 C54 121.1(7) . .
C163 C153 C143 123.3(7) . .
C163 C153 C103 117.9(6) . .
C143 C153 C103 118.7(7) . .
C56 C46 C36 120.4(6) . .
C56 C46 H46 119.8 . .
C36 C46 H46 119.8 . .
C83 C93 C103 121.3(6) . .
C83 C93 H93 119.3 . .
C103 C93 H93 119.3 . .
S17 O17 Ag2 126.3(2) . .
C43 C33 C23 121.4(6) . .
C43 C33 H33 119.3 . .
C23 C33 H33 119.3 . .
C15 N25 N15 105.1(5) . .
C15 N25 Ag2 131.7(4) . .
N15 N25 Ag2 123.1(3) . .
C66 C56 C46 120.1(6) . .
C66 C56 H56 120.0 . .
C46 C56 H56 120.0 . .
C12 N22 N12 104.0(5) . .
C12 N22 Ag1 131.3(4) . .
N12 N22 Ag1 122.8(4) . .
N22 C12 C22 111.3(6) . .
N22 C12 C42 119.5(6) . .
C22 C12 C42 129.2(7) . .
C35 C25 C15 107.8(6) . .
C35 C25 H25 126.1 . .
C15 C25 H25 126.1 . .
C31 C21 C11 106.5(5) . .
C31 C21 H21 126.8 . .
C11 C21 H21 126.8 . .
C43 C53 C63 120.2(6) . .
C43 C53 H53 119.9 . .
C63 C53 H53 119.9 . .
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 . .
C11 C41 H41A 109.5 . .
C11 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C11 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C163 C173 C83 120.3(6) . .
C163 C173 H173 119.9 . .
C83 C173 H173 119.9 . .
C56 C66 C76 119.8(6) . .
C56 C66 H66 120.1 . .
C76 C66 H66 120.1 . .
C123 C113 C103 120.2(7) . .
C123 C113 H113 119.9 . .
C103 C113 H113 119.9 . .
C34 C24 C14 108.0(6) . .
C34 C24 H24 126.0 . .
C14 C24 H24 126.0 . .
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 . .
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 . .
C173 C163 C153 121.8(6) . .
C173 C163 H163 119.1 . .
C153 C163 H163 119.1 . .
C113 C103 C153 118.9(6) . .
C113 C103 C93 122.3(6) . .
C153 C103 C93 118.8(6) . .
C133 C123 C113 120.0(7) . .
C133 C123 H123 120.0 . .
C113 C123 H123 120.0 . .
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 . .
C143 C133 C123 121.4(7) . .
C143 C133 H133 119.3 . .
C123 C133 H133 119.3 . .
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 . .
C53 C43 C33 120.1(6) . .
C53 C43 H43 120.0 . .
C33 C43 H43 120.0 . .
F27 C17 F37 109.1(7) . .
F27 C17 F17 107.2(6) . .
F37 C17 F17 107.6(6) . .
F27 C17 S17 111.2(5) . .
F37 C17 S17 111.7(5) . .
F17 C17 S17 110.0(5) . .
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 . .
Cl1 C1S Cl2 113.0(5) . .
Cl1 C1S H1S1 109.0 . .
Cl2 C1S H1S1 109.0 . .
Cl1 C1S H1S2 109.0 . .
Cl2 C1S H1S2 109.0 . .
H1S1 C1S H1S2 107.8 . .
Cl4 C2S Cl3 110.6(6) . .
Cl4 C2S H2S1 109.5 . .
Cl3 C2S H2S1 109.5 . .
Cl4 C2S H2S2 109.5 . .
Cl3 C2S H2S2 109.5 . .
H2S1 C2S H2S2 108.1 . .
O38 S18 O18 108.4(9) . .
O38 S18 O28 116.8(10) . .
O18 S18 O28 111.5(8) . .
O38 S18 C18 106.2(10) . .
O18 S18 C18 105.9(8) . .
O28 S18 C18 107.5(9) . .
F28 C18 F38 108.1(17) . .
F28 C18 F18 104.8(15) . .
F38 C18 F18 101.8(14) . .
F28 C18 S18 111.9(13) . .
F38 C18 S18 116.1(14) . .
F18 C18 S18 113.0(12) . .
O39 S19 O29 105.5(10) . .
O39 S19 O19 113.5(11) . .
O29 S19 O19 127.8(12) . .
O39 S19 C19 105.1(9) . .
O29 S19 C19 103.1(10) . .
O19 S19 C19 99.0(11) . .
S19 O19 Ag1 116.4(11) . .
F19 C19 F29 104.6(15) . .
F19 C19 F39 110.2(15) . .
F29 C19 F39 97.6(14) . .
F19 C19 S19 110.6(14) . .
F29 C19 S19 116.4(12) . .
F39 C19 S19 116.2(11) . .
O310 S110 O210 121.0(16) . .
O310 S110 O110 115.7(14) . .
O210 S110 O110 114.1(14) . .
O310 S110 C110 96.6(17) . .
O210 S110 C110 103.7(15) . .
O110 S110 C110 100.3(13) . .
S110 O210 Ag1 118.6(15) . .
F110 C110 F210 99(2) . .
F110 C110 F310 109(2) . .
F210 C110 F310 113(2) . .
F110 C110 S110 110.2(18) . .
F210 C110 S110 110.8(17) . .
F310 C110 S110 114.1(16) . .
C176 C86 C96 120.4(10) . .
C176 C86 S16 124.0(9) . .
C96 C86 S16 115.6(7) . .
C106 C96 C86 118.0(10) . .
C106 C96 H96 121.0 . .
C86 C96 H96 121.0 . .
C96 C106 C116 125.4(11) . .
C96 C106 H106 117.3 . .
C116 C106 H106 117.3 . .
C106 C116 C126 125.7(12) . .
C106 C116 C166 116.2(12) . .
C126 C116 C166 118.0(12) . .
C136 C126 C116 119.8(12) . .
C136 C126 H126 120.1 . .
C116 C126 H126 120.1 . .
C146 C136 C126 119.4(14) . .
C146 C136 H136 120.3 . .
C126 C136 H136 120.3 . .
C136 C146 C156 126.3(13) . .
C136 C146 H146 116.8 . .
C156 C146 H146 116.8 . .
C146 C156 C166 114.3(13) . .
C146 C156 H156 122.9 . .
C166 C156 H156 122.9 . .
C156 C166 C176 119.2(11) . .
C156 C166 C116 121.7(12) . .
C176 C166 C116 119.1(12) . .
C86 C176 C166 120.8(11) . .
C86 C176 H176 119.6 . .
C166 C176 H176 119.6 . .
C87 C97 C107 117(3) . .
C87 C97 H97 121.4 . .
C107 C97 H97 121.4 . .
C167 C177 C87 123(2) . .
C167 C177 H177 118.4 . .
C87 C177 H177 118.4 . .
C127 C117 C107 121(2) . .
C127 C117 H117 119.5 . .
C107 C117 H117 119.5 . .
C177 C87 C97 124(3) . .
C177 C87 S16 128.9(19) . .
C97 C87 S16 107(2) . .
C177 C167 C157 119(3) . .
C177 C167 H167 120.5 . .
C157 C167 H167 120.5 . .
C107 C157 C167 114(3) . .
C107 C157 C147 123(3) . .
C167 C157 C147 122(3) . .
C97 C107 C157 122(3) . .
C97 C107 C117 123(2) . .
C157 C107 C117 114(3) . .
C137 C147 C157 110(3) . .
C137 C147 H147 125.0 . .
C157 C147 H147 125.0 . .
C117 C127 C137 126(3) . .
C117 C127 H127 117.2 . .
C137 C127 H127 117.2 . .
C127 C137 C147 124(3) . .
C127 C137 H137 118.1 . .
C147 C137 H137 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N24 2.278(5) .
Ag2 N25 2.291(5) .
Ag2 S13 2.4326(15) .
Ag2 O17 2.527(4) .
Ag1 N22 2.231(5) .
Ag1 N21 2.342(4) .
Ag1 S16 2.4294(16) 3
Ag1 O210 2.53(2) .
Ag1 O19 2.57(2) .
S17 O37 1.424(4) .
S17 O27 1.432(4) .
S17 O17 1.449(4) .
S17 C17 1.822(7) .
S13 C73 1.780(6) .
S13 C83 1.781(5) .
S16 C86 1.741(10) .
S16 C36 1.779(5) .
S16 C87 2.02(3) .
S16 Ag1 2.4294(16) 3_545
N11 C31 1.362(6) .
N11 N21 1.377(5) .
N11 C13 1.438(6) .
N15 C35 1.362(7) .
N15 N25 1.373(5) .
N15 C16 1.457(6) .
F17 C17 1.334(7) .
N24 C14 1.318(7) .
N24 N14 1.368(6) .
C14 C24 1.383(8) .
C14 C44 1.482(8) .
N14 C34 1.372(7) .
N14 C16 1.460(6) .
C76 C26 1.382(7) .
C76 C66 1.404(7) .
C76 H76 0.9300 .
C26 C36 1.396(7) .
C26 C16 1.523(7) .
C23 C73 1.393(7) .
C23 C33 1.397(7) .
C23 C13 1.522(7) .
C16 H16 0.9800 .
N21 C11 1.342(6) .
N12 C32 1.346(6) .
N12 N22 1.368(5) .
N12 C13 1.472(6) .
C63 C53 1.371(8) .
C63 C73 1.417(7) .
C63 H63 0.9300 .
C83 C93 1.360(7) .
C83 C173 1.392(7) .
F27 C17 1.307(7) .
C31 C21 1.369(7) .
C31 C51 1.487(7) .
F37 C17 1.311(7) .
C15 N25 1.328(6) .
C15 C25 1.381(8) .
C15 C45 1.497(8) .
C11 C21 1.387(7) .
C11 C41 1.500(7) .
C35 C25 1.359(8) .
C35 C55 1.474(8) .
C13 H13 0.9800 .
C36 C46 1.385(7) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C32 C22 1.361(8) .
C32 C52 1.491(8) .
C22 C12 1.377(8) .
C22 H22 0.9300 .
C143 C133 1.344(8) .
C143 C153 1.407(8) .
C143 H143 0.9300 .
C34 C24 1.356(8) .
C34 C54 1.468(8) .
C153 C163 1.407(8) .
C153 C103 1.415(8) .
C46 C56 1.376(8) .
C46 H46 0.9300 .
C93 C103 1.424(7) .
C93 H93 0.9300 .
C33 C43 1.387(8) .
C33 H33 0.9300 .
C56 C66 1.372(8) .
C56 H56 0.9300 .
N22 C12 1.323(7) .
C12 C42 1.484(8) .
C25 H25 0.9300 .
C21 H21 0.9300 .
C53 C43 1.362(8) .
C53 H53 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C173 C163 1.372(8) .
C173 H173 0.9300 .
C66 H66 0.9300 .
C113 C123 1.388(8) .
C113 C103 1.395(8) .
C113 H113 0.9300 .
C24 H24 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C163 H163 0.9300 .
C123 C133 1.371(9) .
C123 H123 0.9300 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C133 H133 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C43 H43 0.9300 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
Cl1 C1S 1.692(9) .
Cl2 C1S 1.775(10) .
Cl3 C2S 1.757(10) .
Cl4 C2S 1.649(9) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
O18 S18 1.420(11) .
S18 O38 1.363(11) .
S18 O28 1.448(12) .
S18 C18 1.793(15) .
F38 C18 1.289(15) .
F18 C18 1.322(15) .
C18 F28 1.279(16) .
S19 O39 1.389(13) .
S19 O29 1.427(13) .
S19 O19 1.439(14) .
S19 C19 1.762(13) .
F19 C19 1.316(16) .
F29 C19 1.322(16) .
C19 F39 1.327(14) .
S110 O310 1.409(16) .
S110 O210 1.460(16) .
S110 O110 1.472(14) .
S110 C110 1.804(18) .
F210 C110 1.317(19) .
F110 C110 1.309(19) .
F310 C110 1.329(18) .
C86 C176 1.344(13) .
C86 C96 1.423(12) .
C96 C106 1.333(11) .
C96 H96 0.9300 .
C106 C116 1.376(14) .
C106 H106 0.9300 .
C116 C126 1.403(14) .
C116 C166 1.432(16) .
C126 C136 1.359(15) .
C126 H126 0.9300 .
C136 C146 1.330(18) .
C136 H136 0.9300 .
C146 C156 1.381(17) .
C146 H146 0.9300 .
C156 C166 1.389(16) .
C156 H156 0.9300 .
C166 C176 1.415(12) .
C176 H176 0.9300 .
C97 C87 1.34(3) .
C97 C107 1.39(3) .
C97 H97 0.9300 .
C177 C167 1.30(3) .
C177 C87 1.33(4) .
C177 H177 0.9300 .
C117 C127 1.29(3) .
C117 C107 1.48(4) .
C117 H117 0.9300 .
C167 C157 1.49(4) .
C167 H167 0.9300 .
C157 C107 1.43(5) .
C157 C147 1.52(5) .
C147 C137 1.44(5) .
C147 H147 0.9300 .
C127 C137 1.30(3) .
C127 H127 0.9300 .
C137 H137 0.9300 .
