#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006306.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_7006306
loop_
_publ_author_name
'Kozlova, Marina N.'
'Ferlay, Sylvie'
'Solovieva, Svetlana E.'
'Antipin, Igor S.'
'Konovalov, Alexander I.'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: on the formation of 1-D silver coordination
 networks by thiacalixarenes bearing nitrile groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5126
_journal_page_last               5131
_journal_paper_doi               10.1039/b712351e
_journal_year                    2007
_chemical_formula_moiety         '(C56 H68 Ag N4 O4 S4), (F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H72 Ag Cl4 F6 N4 O4 P S4'
_chemical_formula_weight         1412.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.453(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7751(4)
_cell_length_b                   15.2061(6)
_cell_length_c                   16.6762(4)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3482.54(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17806
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         17706
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1677P)²+2.2414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                13742
_reflns_number_total             17706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712351e.txt
_cod_data_source_block           shelxl_3-AgPF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3482.45(19)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7006306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Ag1 Ag 0.19453(4) 0.78795(4) 1.37960(2) 0.05371(16) Uani 1 1 d . . .
S1 S 0.44452(9) 0.64930(9) 0.87840(8) 0.0335(3) Uani 1 1 d . . .
C1 C 0.3268(4) 0.6282(3) 0.8331(3) 0.0284(9) Uani 1 1 d . . .
C2 C 0.3202(4) 0.5957(3) 0.7548(3) 0.0305(9) Uani 1 1 d . . .
H2 H 0.3772 0.5946 0.7262 0.037 Uiso 1 1 calc R . .
C3 C 0.2320(4) 0.5641(4) 0.7163(3) 0.0317(10) Uani 1 1 d . . .
C4 C 0.1502(4) 0.5707(4) 0.7598(3) 0.0326(10) Uani 1 1 d . . .
H4 H 0.0890 0.5520 0.7355 0.039 Uiso 1 1 calc R . .
C5 C 0.1548(4) 0.6036(3) 0.8374(3) 0.0292(9) Uani 1 1 d . . .
C6 C 0.2437(4) 0.6332(3) 0.8756(3) 0.0282(9) Uani 1 1 d . . .
C7 C 0.2298(4) 0.5269(4) 0.6316(3) 0.0391(12) Uani 1 1 d . . .
C8 C 0.2620(7) 0.5950(6) 0.5743(4) 0.067(2) Uani 1 1 d . . .
H8A H 0.2635 0.6528 0.6004 0.100 Uiso 1 1 calc R . .
H8B H 0.2163 0.5964 0.5263 0.100 Uiso 1 1 calc R . .
H8C H 0.3272 0.5803 0.5587 0.100 Uiso 1 1 calc R . .
C9 C 0.2931(7) 0.4437(5) 0.6310(4) 0.062(2) Uani 1 1 d . . .
H9A H 0.2905 0.4197 0.5763 0.093 Uiso 1 1 calc R . .
H9B H 0.2685 0.3998 0.6674 0.093 Uiso 1 1 calc R . .
H9C H 0.3606 0.4585 0.6489 0.093 Uiso 1 1 calc R . .
C10 C 0.1260(6) 0.5000(8) 0.5999(5) 0.077(3) Uani 1 1 d . . .
H10A H 0.0866 0.5529 0.5886 0.116 Uiso 1 1 calc R . .
H10B H 0.0964 0.4644 0.6406 0.116 Uiso 1 1 calc R . .
H10C H 0.1288 0.4656 0.5505 0.116 Uiso 1 1 calc R . .
O1 O 0.2467(3) 0.6667(2) 0.9520(2) 0.0317(7) Uani 1 1 d . . .
C11 C 0.2649(5) 0.6038(4) 1.0152(3) 0.0388(11) Uani 1 1 d . . .
H11A H 0.3313 0.5790 1.0143 0.047 Uiso 1 1 calc R . .
H11B H 0.2172 0.5551 1.0095 0.047 Uiso 1 1 calc R . .
C12 C 0.2547(4) 0.6534(4) 1.0927(3) 0.0378(11) Uani 1 1 d . . .
H12A H 0.1903 0.6826 1.0903 0.045 Uiso 1 1 calc R . .
H12B H 0.3055 0.6995 1.0990 0.045 Uiso 1 1 calc R . .
C13 C 0.2646(5) 0.5910(5) 1.1659(3) 0.0463(14) Uani 1 1 d . . .
H13A H 0.2171 0.5423 1.1580 0.056 Uiso 1 1 calc R . .
H13B H 0.3308 0.5654 1.1713 0.056 Uiso 1 1 calc R . .
C14 C 0.2465(5) 0.6402(5) 1.2398(3) 0.0500(16) Uani 1 1 d . . .
N1 N 0.2301(5) 0.6794(6) 1.2951(3) 0.068(2) Uani 1 1 d . . .
S2 S 0.04715(10) 0.59727(9) 0.88965(8) 0.0352(3) Uani 1 1 d . . .
C15 C 0.0276(3) 0.7012(3) 0.9323(3) 0.0268(9) Uani 1 1 d . . .
C16 C -0.0062(4) 0.7006(3) 1.0091(3) 0.0280(9) Uani 1 1 d . . .
H16 H -0.0084 0.6466 1.0376 0.034 Uiso 1 1 calc R . .
C17 C -0.0369(3) 0.7779(3) 1.0451(3) 0.0251(8) Uani 1 1 d . . .
C18 C -0.0331(3) 0.8552(3) 1.0018(3) 0.0285(9) Uani 1 1 d . . .
H18 H -0.0547 0.9083 1.0246 0.034 Uiso 1 1 calc R . .
C19 C 0.0018(3) 0.8573(3) 0.9251(3) 0.0292(9) Uani 1 1 d . . .
C20 C 0.0322(3) 0.7814(4) 0.8899(3) 0.0278(8) Uani 1 1 d . . .
C21 C -0.0724(4) 0.7729(4) 1.1301(3) 0.0310(10) Uani 1 1 d . . .
C22 C 0.0057(4) 0.7312(4) 1.1876(3) 0.0379(11) Uani 1 1 d . . .
H22A H -0.0151 0.7328 1.2424 0.057 Uiso 1 1 calc R . .
H22B H 0.0668 0.7639 1.1856 0.057 Uiso 1 1 calc R . .
H22C H 0.0157 0.6700 1.1717 0.057 Uiso 1 1 calc R . .
C23 C -0.1652(4) 0.7185(4) 1.1275(3) 0.0382(11) Uani 1 1 d . . .
H23A H -0.1533 0.6607 1.1040 0.057 Uiso 1 1 calc R . .
H23B H -0.2169 0.7487 1.0945 0.057 Uiso 1 1 calc R . .
H23C H -0.1852 0.7109 1.1822 0.057 Uiso 1 1 calc R . .
C24 C -0.0936(5) 0.8651(4) 1.1627(3) 0.0402(12) Uani 1 1 d . . .
H24A H -0.1404 0.8953 1.1249 0.060 Uiso 1 1 calc R . .
H24B H -0.0330 0.8991 1.1688 0.060 Uiso 1 1 calc R . .
H24C H -0.1208 0.8597 1.2150 0.060 Uiso 1 1 calc R . .
O2 O 0.0713(3) 0.7821(3) 0.8172(2) 0.0353(7) Uani 1 1 d . . .
C25 C 0.0020(4) 0.7782(6) 0.7495(3) 0.0487(15) Uani 1 1 d . . .
H25A H -0.0456 0.8268 0.7512 0.058 Uiso 1 1 calc R . .
H25B H -0.0336 0.7217 0.7484 0.058 Uiso 1 1 calc R . .
C26 C 0.0609(4) 0.7869(5) 0.6749(3) 0.0451(12) Uani 1 1 d . . .
H26A H 0.0948 0.8443 0.6759 0.054 Uiso 1 1 calc R . .
H26B H 0.1107 0.7398 0.6755 0.054 Uiso 1 1 calc R . .
C27 C -0.0061(5) 0.7797(9) 0.6005(4) 0.075(3) Uani 1 1 d . . .
H27A H -0.0408 0.7227 0.6008 0.090 Uiso 1 1 calc R . .
H27B H -0.0553 0.8272 0.6004 0.090 Uiso 1 1 calc R . .
C28 C 0.0454(5) 0.7860(6) 0.5270(3) 0.0555(16) Uani 1 1 d . . .
N2 N 0.0858(4) 0.7890(5) 0.4721(3) 0.0578(14) Uani 1 1 d . . .
S3 S -0.01118(9) 0.95945(9) 0.87387(8) 0.0348(3) Uani 1 1 d . . .
C29 C 0.0967(3) 0.9785(3) 0.8258(3) 0.0285(9) Uani 1 1 d . . .
C30 C 0.0842(4) 1.0122(3) 0.7485(3) 0.0302(9) Uani 1 1 d . . .
H30 H 0.0208 1.0146 0.7218 0.036 Uiso 1 1 calc R . .
C31 C 0.1641(4) 1.0431(4) 0.7090(3) 0.0292(9) Uani 1 1 d . . .
C32 C 0.2561(4) 1.0374(3) 0.7489(3) 0.0303(9) Uani 1 1 d . . .
H32 H 0.3110 1.0580 0.7232 0.036 Uiso 1 1 calc R . .
C33 C 0.2694(3) 1.0016(3) 0.8268(3) 0.0261(8) Uani 1 1 d . . .
C34 C 0.1889(3) 0.9704(3) 0.8650(3) 0.0273(9) Uani 1 1 d . . .
C35 C 0.1526(5) 1.0800(4) 0.6226(3) 0.0406(13) Uani 1 1 d . . .
C36 C 0.0473(5) 1.0790(6) 0.5863(4) 0.060(2) Uani 1 1 d . . .
H36A H 0.0070 1.1151 0.6193 0.090 Uiso 1 1 calc R . .
H36B H 0.0229 1.0185 0.5847 0.090 Uiso 1 1 calc R . .
H36C H 0.0445 1.1028 0.5315 0.090 Uiso 1 1 calc R . .
C37 C 0.2147(6) 1.0268(7) 0.5681(4) 0.065(2) Uani 1 1 d . . .
H37A H 0.2041 1.0484 0.5128 0.097 Uiso 1 1 calc R . .
H37B H 0.1963 0.9646 0.5700 0.097 Uiso 1 1 calc R . .
H37C H 0.2836 1.0333 0.5867 0.097 Uiso 1 1 calc R . .
C38 C 0.1897(6) 1.1750(5) 0.6243(4) 0.0534(16) Uani 1 1 d . . .
H38A H 0.1458 1.2120 0.6531 0.080 Uiso 1 1 calc R . .
H38B H 0.1919 1.1966 0.5691 0.080 Uiso 1 1 calc R . .
H38C H 0.2552 1.1771 0.6517 0.080 Uiso 1 1 calc R . .
O3 O 0.2004(3) 0.9321(3) 0.9398(2) 0.0316(7) Uani 1 1 d . . .
C39 C 0.1994(5) 0.9901(4) 1.0055(3) 0.0415(13) Uani 1 1 d . . .
H39A H 0.1393 1.0261 1.0012 0.050 Uiso 1 1 calc R . .
H39B H 0.2563 1.0299 1.0071 0.050 Uiso 1 1 calc R . .
C40 C 0.2033(4) 0.9333(4) 1.0807(3) 0.0411(12) Uani 1 1 d . . .
H40A H 0.2623 0.8960 1.0826 0.049 Uiso 1 1 calc R . .
H40B H 0.1459 0.8939 1.0780 0.049 Uiso 1 1 calc R . .
C41 C 0.2049(5) 0.9889(5) 1.1579(3) 0.0468(15) Uani 1 1 d . . .
H41A H 0.2666 1.0223 1.1645 0.056 Uiso 1 1 calc R . .
H41B H 0.1506 1.0317 1.1531 0.056 Uiso 1 1 calc R . .
C42 C 0.1960(5) 0.9354(5) 1.2269(4) 0.0510(16) Uani 1 1 d . . .
N3 N 0.1899(6) 0.8957(6) 1.2824(4) 0.074(2) Uani 1 1 d . . .
S4 S 0.38801(9) 1.01014(8) 0.87662(8) 0.0324(3) Uani 1 1 d . . .
C43 C 0.4128(3) 0.9088(3) 0.9273(3) 0.0278(9) Uani 1 1 d . . .
C44 C 0.4517(3) 0.9127(3) 1.0076(3) 0.0295(9) Uani 1 1 d . . .
H44 H 0.4561 0.9679 1.0344 0.035 Uiso 1 1 calc R . .
C45 C 0.4837(3) 0.8375(3) 1.0483(3) 0.0292(9) Uani 1 1 d . . .
C46 C 0.4753(3) 0.7565(3) 1.0082(3) 0.0297(9) Uani 1 1 d . . .
H46 H 0.4953 0.7040 1.0356 0.036 Uiso 1 1 calc R . .
C47 C 0.4374(3) 0.7524(3) 0.9272(3) 0.0272(9) Uani 1 1 d . . .
C48 C 0.4060(3) 0.8280(3) 0.8867(3) 0.0277(9) Uani 1 1 d . . .
C49 C 0.5308(4) 0.8447(4) 1.1354(3) 0.0375(12) Uani 1 1 d . . .
C50 C 0.5553(6) 0.7540(5) 1.1712(4) 0.0527(16) Uani 1 1 d . . .
H50A H 0.5727 0.7598 1.2290 0.079 Uiso 1 1 calc R . .
H50B H 0.6104 0.7290 1.1451 0.079 Uiso 1 1 calc R . .
H50C H 0.4987 0.7153 1.1622 0.079 Uiso 1 1 calc R . .
O4 O 0.3667(3) 0.8239(3) 0.8093(2) 0.0366(8) Uani 1 1 d . . .
C51 C 0.6261(5) 0.8976(5) 1.1305(4) 0.0493(15) Uani 1 1 d . . .
H51A H 0.6604 0.9014 1.1841 0.074 Uiso 1 1 calc R . .
H51B H 0.6107 0.9569 1.1104 0.074 Uiso 1 1 calc R . .
H51C H 0.6677 0.8678 1.0938 0.074 Uiso 1 1 calc R . .
C52 C 0.4644(6) 0.8961(7) 1.1879(4) 0.066(2) Uani 1 1 d . . .
H52A H 0.3996 0.8692 1.1842 0.099 Uiso 1 1 calc R . .
H52B H 0.4593 0.9572 1.1692 0.099 Uiso 1 1 calc R . .
H52C H 0.4918 0.8950 1.2439 0.099 Uiso 1 1 calc R . .
C53 C 0.4336(5) 0.8327(5) 0.7500(3) 0.0448(13) Uani 1 1 d . . .
H53A H 0.4828 0.7852 0.7548 0.054 Uiso 1 1 calc R . .
H53B H 0.4674 0.8901 0.7549 0.054 Uiso 1 1 calc R . .
C54 C 0.3714(5) 0.8262(5) 0.6689(4) 0.0501(15) Uani 1 1 d . . .
H54A H 0.3381 0.7685 0.6650 0.060 Uiso 1 1 calc R . .
H54B H 0.3209 0.8727 0.6660 0.060 Uiso 1 1 calc R . .
C55 C 0.4349(6) 0.8365(8) 0.5998(4) 0.075(3) Uani 1 1 d . . .
H55A H 0.4666 0.8950 0.6023 0.090 Uiso 1 1 calc R . .
H55B H 0.4864 0.7910 0.6031 0.090 Uiso 1 1 calc R . .
C56 C 0.3743(6) 0.8276(6) 0.5239(4) 0.0638(19) Uani 1 1 d . . .
N4 N 0.3270(6) 0.8203(6) 0.4687(4) 0.078(2) Uani 1 1 d . . .
P1 P 0.72987(14) 0.8942(2) 0.63453(11) 0.0669(6) Uani 1 1 d . . .
F1 F 0.7925(5) 0.8224(6) 0.6827(4) 0.1417(19) Uani 1 1 d D A .
F2 F 0.6649(5) 0.9628(6) 0.5859(4) 0.1417(19) Uani 1 1 d D A .
F3 F 0.6379(9) 0.8356(11) 0.6585(9) 0.1417(19) Uani 0.457(7) 1 d PD A 1
F4 F 0.7173(12) 0.9531(11) 0.7094(7) 0.1417(19) Uani 0.457(7) 1 d PD A 1
F5 F 0.8194(9) 0.9453(11) 0.6070(10) 0.1417(19) Uani 0.457(7) 1 d PD A 1
F6 F 0.7414(12) 0.8291(11) 0.5566(7) 0.1417(19) Uani 0.457(7) 1 d PD A 1
F3A F 0.6757(9) 0.8235(9) 0.5722(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2
F4A F 0.6468(9) 0.8839(12) 0.6952(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2
F5A F 0.7891(9) 0.9590(9) 0.6975(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2
F6A F 0.8120(9) 0.9014(12) 0.5724(7) 0.1417(19) Uani 0.543(7) 1 d PD A 2
C57 C 0.4554(8) 0.6367(15) 0.3972(8) 0.146(8) Uani 1 1 d . . .
H57A H 0.4383 0.5922 0.4372 0.175 Uiso 1 1 calc R . .
H57B H 0.3961 0.6711 0.3810 0.175 Uiso 1 1 calc R . .
Cl1 Cl 0.5491(3) 0.7096(6) 0.4426(4) 0.226(4) Uani 1 1 d . . .
Cl2 Cl 0.49518(15) 0.58529(17) 0.31551(14) 0.0726(6) Uani 1 1 d . . .
C58 C 0.7366(13) 0.7986(10) 0.8658(7) 0.059(4) Uani 0.50 1 d P . .
H58A H 0.8071 0.8087 0.8622 0.071 Uiso 0.50 1 calc PR . .
H58B H 0.7047 0.7980 0.8105 0.071 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.7189(5) 0.6974(3) 0.9119(3) 0.0884(17) Uani 0.50 1 d P . .
Cl4 Cl 0.6893(3) 0.88096(19) 0.9191(2) 0.0549(9) Uani 0.50 1 d P . .
C59 C 0.7008(14) 0.6229(13) 0.6349(12) 0.075 Uani 0.50 1 d P . .
H59A H 0.6852 0.5814 0.5901 0.090 Uiso 0.50 1 calc PR . .
H59B H 0.6938 0.6829 0.6120 0.090 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.8166(4) 0.6095(3) 0.6638(3) 0.0780(12) Uani 0.50 1 d P . .
Cl6 Cl 0.6067(4) 0.6103(4) 0.7044(3) 0.0853(14) Uani 0.50 1 d P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N2 Ag1 N1 129.0(3) 1_556 . ?
N2 Ag1 N3 119.9(3) 1_556 . ?
N1 Ag1 N3 94.4(3) . . ?
N2 Ag1 N4 95.3(3) 1_556 1_556 ?
N1 Ag1 N4 111.1(3) . 1_556 ?
N3 Ag1 N4 106.1(3) . 1_556 ?
C1 S1 C47 106.0(2) . . ?
C2 C1 C6 119.9(4) . . ?
C2 C1 S1 117.2(4) . . ?
C6 C1 S1 122.4(4) . . ?
C1 C2 C3 122.5(4) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C7 123.7(5) . . ?
C2 C3 C7 120.2(5) . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 S2 117.3(4) . . ?
C6 C5 S2 121.6(4) . . ?
O1 C6 C1 121.7(4) . . ?
O1 C6 C5 120.1(4) . . ?
C1 C6 C5 118.2(4) . . ?
C8 C7 C3 110.5(5) . . ?
C8 C7 C9 111.6(6) . . ?
C3 C7 C9 110.0(5) . . ?
C8 C7 C10 106.1(7) . . ?
C3 C7 C10 111.6(5) . . ?
C9 C7 C10 106.9(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 O1 C11 115.3(4) . . ?
O1 C11 C12 105.9(5) . . ?
O1 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
O1 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C11 C12 C13 111.1(5) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 109.7(6) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C13 177.6(7) . . ?
C14 N1 Ag1 164.0(7) . . ?
C15 S2 C5 107.9(2) . . ?
C16 C15 C20 119.7(4) . . ?
C16 C15 S2 115.9(4) . . ?
C20 C15 S2 123.9(3) . . ?
C15 C16 C17 121.4(5) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C21 123.4(4) . . ?
C16 C17 C21 118.9(4) . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 S3 123.5(4) . . ?
C18 C19 S3 115.5(4) . . ?
O2 C20 C19 121.8(5) . . ?
O2 C20 C15 119.1(5) . . ?
C19 C20 C15 118.9(4) . . ?
C23 C21 C22 110.1(5) . . ?
C23 C21 C17 109.1(4) . . ?
C22 C21 C17 109.9(4) . . ?
C23 C21 C24 108.9(4) . . ?
C22 C21 C24 107.6(5) . . ?
C17 C21 C24 111.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 O2 C25 114.7(4) . . ?
O2 C25 C26 105.9(5) . . ?
O2 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C27 C26 C25 109.5(5) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 112.5(6) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N2 C28 C27 178.2(10) . . ?
C28 N2 Ag1 167.7(6) . 1_554 ?
C29 S3 C19 107.8(2) . . ?
C30 C29 C34 120.9(4) . . ?
C30 C29 S3 115.8(4) . . ?
C34 C29 S3 122.9(4) . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 118.2(4) . . ?
C32 C31 C35 119.6(5) . . ?
C30 C31 C35 122.1(4) . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 S4 122.8(4) . . ?
C32 C33 S4 116.8(4) . . ?
O3 C34 C29 120.1(4) . . ?
O3 C34 C33 121.1(4) . . ?
C29 C34 C33 118.8(4) . . ?
C37 C35 C36 108.5(6) . . ?
C37 C35 C38 108.0(6) . . ?
C36 C35 C38 108.8(6) . . ?
C37 C35 C31 109.9(5) . . ?
C36 C35 C31 113.1(5) . . ?
C38 C35 C31 108.4(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 O3 C39 115.7(4) . . ?
O3 C39 C40 106.5(5) . . ?
O3 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O3 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 C41 112.0(5) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 111.5(6) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N3 C42 C41 177.8(9) . . ?
C42 N3 Ag1 166.2(8) . . ?
C43 S4 C33 107.1(2) . . ?
C48 C43 C44 120.3(4) . . ?
C48 C43 S4 121.8(4) . . ?
C44 C43 S4 117.4(4) . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.7(4) . . ?
C44 C45 C49 119.7(5) . . ?
C46 C45 C49 121.6(5) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 S1 122.4(4) . . ?
C46 C47 S1 116.7(4) . . ?
O4 C48 C47 120.6(4) . . ?
O4 C48 C43 120.3(4) . . ?
C47 C48 C43 119.0(4) . . ?
C52 C49 C50 111.2(6) . . ?
C52 C49 C51 108.2(6) . . ?
C50 C49 C51 109.0(5) . . ?
C52 C49 C45 110.4(4) . . ?
C50 C49 C45 111.4(5) . . ?
C51 C49 C45 106.4(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 O4 C53 115.3(4) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C53 C54 105.0(5) . . ?
O4 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O4 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 110.3(6) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 108.9(7) . . ?
C56 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
N4 C56 C55 177.9(10) . . ?
C56 N4 Ag1 162.2(8) . 1_554 ?
F5 P1 F4 95.1(9) . . ?
F5 P1 F2 87.1(6) . . ?
F4 P1 F2 86.4(6) . . ?
F5 P1 F1 94.6(6) . . ?
F4 P1 F1 94.6(6) . . ?
F2 P1 F1 177.9(6) . . ?
F2 P1 F4A 89.1(5) . . ?
F1 P1 F4A 90.0(5) . . ?
F2 P1 F6A 91.3(5) . . ?
F1 P1 F6A 89.5(5) . . ?
F4A P1 F6A 178.1(9) . . ?
F2 P1 F5A 99.8(6) . . ?
F1 P1 F5A 82.1(5) . . ?
F4A P1 F5A 89.9(7) . . ?
F6A P1 F5A 91.9(7) . . ?
F5 P1 F3 175.9(9) . . ?
F4 P1 F3 88.9(7) . . ?
F2 P1 F3 93.9(6) . . ?
F1 P1 F3 84.3(6) . . ?
F2 P1 F3A 83.9(5) . . ?
F1 P1 F3A 94.3(6) . . ?
F4A P1 F3A 91.4(7) . . ?
F6A P1 F3A 86.8(6) . . ?
F5A P1 F3A 176.1(7) . . ?
F5 P1 F6 86.6(7) . . ?
F4 P1 F6 178.2(9) . . ?
F2 P1 F6 94.5(5) . . ?
F1 P1 F6 84.5(6) . . ?
F3 P1 F6 89.4(8) . . ?
Cl2 C57 Cl1 110.6(8) . . ?
Cl2 C57 H57A 109.5 . . ?
Cl1 C57 H57A 109.5 . . ?
Cl2 C57 H57B 109.5 . . ?
Cl1 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
Cl4 C58 Cl3 110.4(6) . . ?
Cl4 C58 H58A 109.6 . . ?
Cl3 C58 H58A 109.6 . . ?
Cl4 C58 H58B 109.6 . . ?
Cl3 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
Cl5 C59 Cl6 121.7(11) . . ?
Cl5 C59 H59A 106.9 . . ?
Cl6 C59 H59A 106.9 . . ?
Cl5 C59 H59B 106.9 . . ?
Cl6 C59 H59B 106.9 . . ?
H59A C59 H59B 106.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.232(5) 1_556 ?
Ag1 N1 2.250(7) . ?
Ag1 N3 2.302(7) . ?
Ag1 N4 2.316(7) 1_556 ?
S1 C1 1.764(5) . ?
S1 C47 1.773(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.395(7) . ?
C2 C3 1.414(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(8) . ?
C3 C7 1.519(7) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(7) . ?
C5 S2 1.780(5) . ?
C6 O1 1.371(5) . ?
C7 C8 1.500(10) . ?
C7 C9 1.538(9) . ?
C7 C10 1.542(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1 C11 1.431(7) . ?
C11 C12 1.511(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.544(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.480(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.134(9) . ?
S2 C15 1.762(5) . ?
C15 C16 1.397(6) . ?
C15 C20 1.414(7) . ?
C16 C17 1.399(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 C21 1.537(6) . ?
C18 C19 1.401(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(7) . ?
C19 S3 1.775(5) . ?
C20 O2 1.364(5) . ?
C21 C23 1.520(7) . ?
C21 C22 1.523(7) . ?
C21 C24 1.539(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 C25 1.422(7) . ?
C25 C26 1.542(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.493(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.466(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N2 1.109(8) . ?
N2 Ag1 2.232(5) 1_554 ?
S3 C29 1.767(5) . ?
C29 C30 1.385(7) . ?
C29 C34 1.389(7) . ?
C30 C31 1.406(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 C35 1.542(7) . ?
C32 C33 1.408(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(7) . ?
C33 S4 1.780(5) . ?
C34 O3 1.375(5) . ?
C35 C37 1.527(10) . ?
C35 C36 1.527(9) . ?
C35 C38 1.532(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O3 C39 1.408(7) . ?
C39 C40 1.520(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.540(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.422(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N3 1.114(9) . ?
S4 C43 1.778(5) . ?
C43 C48 1.401(7) . ?
C43 C44 1.404(6) . ?
C44 C45 1.386(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C45 C49 1.548(6) . ?
C46 C47 1.410(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C48 O4 1.361(6) . ?
C49 C52 1.528(9) . ?
C49 C50 1.530(9) . ?
C49 C51 1.547(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O4 C53 1.411(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.548(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.508(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.466(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N4 1.091(10) . ?
N4 Ag1 2.316(7) 1_554 ?
P1 F5 1.557(12) . ?
P1 F4 1.558(12) . ?
P1 F2 1.560(7) . ?
P1 F1 1.573(7) . ?
P1 F4A 1.593(10) . ?
P1 F6A 1.596(10) . ?
P1 F5A 1.614(12) . ?
P1 F3 1.623(12) . ?
P1 F3A 1.635(12) . ?
P1 F6 1.652(12) . ?
C57 Cl2 1.698(11) . ?
C57 Cl1 1.820(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 Cl4 1.695(14) . ?
C58 Cl3 1.746(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 Cl5 1.64(2) . ?
C59 Cl6 1.814(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
