#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:31:12 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175967 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223589.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_7223589
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Noamane, M. H.'
'Abidi, R.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: dimensionality and geometry control of silver
 coordination networks based on pyrazolyl appended thiacalixarenes
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              691
_journal_paper_doi               10.1039/C5CE02310F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C68 H88 Ag N8 O4, B F4, 3(H2 O)'
_chemical_formula_sum            'C68 H94 Ag B F4 N8 O7 S4'
_chemical_formula_weight         1458.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7860(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7969(11)
_cell_length_b                   17.2741(8)
_cell_length_c                   19.4952(9)
_cell_measurement_reflns_used    32000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     7456.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0340
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32679
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.075
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 5136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         20781
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1441P)²+4.9899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.916
_reflns_friedel_fraction_full    0.980
_reflns_friedel_fraction_max     0.909
_reflns_number_gt                13711
_reflns_number_total             20781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02310f1.cif
_cod_data_source_block           e3261a_a
_cod_depositor_comments
;
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223579--7223589.cif.
;
_cod_database_code               7223589
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.47063(4) -0.09989(6) 0.52582(5) 0.0681(3) Uani 1 1 d . .
S1 S 0.30363(8) 0.37935(13) 0.47616(11) 0.0367(5) Uani 1 1 d . .
C1 C 0.3431(3) 0.4221(4) 0.5568(4) 0.0280(15) Uani 1 1 d . .
C2 C 0.3869(3) 0.3830(4) 0.6067(4) 0.0272(15) Uani 1 1 d . .
C3 C 0.4104(3) 0.4187(5) 0.6714(4) 0.0316(16) Uani 1 1 d . .
C4 C 0.3900(3) 0.4923(5) 0.6855(4) 0.0290(15) Uani 1 1 d . .
H4 H 0.4073 0.5165 0.7294 0.035 Uiso 1 1 calc R U
C5 C 0.3451(3) 0.5307(4) 0.6366(4) 0.0259(13) Uani 1 1 d . .
C6 C 0.3231(3) 0.4944(4) 0.5713(4) 0.0256(14) Uani 1 1 d . .
H6 H 0.2937 0.5202 0.5360 0.031 Uiso 1 1 calc R U
O1 O 0.4075(3) 0.3111(3) 0.5957(3) 0.0415(13) Uani 1 1 d . .
C7 C 0.3702(6) 0.2499(5) 0.6081(7) 0.061(3) Uani 1 1 d . .
H7A H 0.3322 0.2493 0.5706 0.074 Uiso 1 1 calc R U
H7B H 0.3597 0.2576 0.6540 0.074 Uiso 1 1 calc R U
C8 C 0.4023(5) 0.1755(6) 0.6084(8) 0.064(3) Uani 1 1 d . .
H8A H 0.4332 0.1707 0.6535 0.077 Uiso 1 1 calc R U
H8B H 0.4236 0.1758 0.5697 0.077 Uiso 1 1 calc R U
C9 C 0.3614(5) 0.1061(6) 0.5999(7) 0.058(3) Uani 1 1 d . .
H9A H 0.3345 0.1066 0.5519 0.069 Uiso 1 1 calc R U
H9B H 0.3358 0.1096 0.6343 0.069 Uiso 1 1 calc R U
C10 C 0.3958(5) 0.0305(7) 0.6109(9) 0.077(4) Uani 1 1 d . .
H10A H 0.4294 0.0333 0.5869 0.093 Uiso 1 1 calc R U
H10B H 0.4136 0.0234 0.6620 0.093 Uiso 1 1 calc R U
N1 N 0.3608(4) -0.0325(5) 0.5859(5) 0.054(2) Uani 1 1 d . .
N2 N 0.3760(4) -0.0814(5) 0.5407(6) 0.059(2) Uani 1 1 d . .
C11 C 0.3338(7) -0.1337(9) 0.5252(16) 0.117(9) Uani 1 1 d . .
H11 H 0.3344 -0.1765 0.4948 0.141 Uiso 1 1 calc R U
C12 C 0.2872(7) -0.1186(7) 0.5592(14) 0.117(9) Uani 1 1 d . .
H12 H 0.2508 -0.1466 0.5555 0.141 Uiso 1 1 calc R U
C13 C 0.3067(5) -0.0542(8) 0.5988(7) 0.064(3) Uani 1 1 d . .
H13 H 0.2864 -0.0291 0.6298 0.077 Uiso 1 1 calc R U
C14 C 0.3225(4) 0.6099(5) 0.6555(4) 0.0338(16) Uani 1 1 d . .
C15 C 0.2639(5) 0.6320(7) 0.6064(6) 0.061(3) Uani 1 1 d . .
H15A H 0.2474 0.6778 0.6248 0.092 Uiso 1 1 calc R U
H15B H 0.2352 0.5890 0.6026 0.092 Uiso 1 1 calc R U
H15C H 0.2706 0.6436 0.5597 0.092 Uiso 1 1 calc R U
C16 C 0.3124(5) 0.6092(6) 0.7307(5) 0.046(2) Uani 1 1 d . .
H16A H 0.2925 0.6574 0.7391 0.070 Uiso 1 1 calc R U
H16B H 0.3514 0.6046 0.7650 0.070 Uiso 1 1 calc R U
H16C H 0.2867 0.5650 0.7359 0.070 Uiso 1 1 calc R U
C17 C 0.3717(7) 0.6703(6) 0.6542(9) 0.074(4) Uani 1 1 d . .
H17A H 0.3762 0.6764 0.6058 0.112 Uiso 1 1 calc R U
H17B H 0.4101 0.6530 0.6846 0.112 Uiso 1 1 calc R U
H17C H 0.3602 0.7200 0.6715 0.112 Uiso 1 1 calc R U
S2 S 0.45779(9) 0.37067(14) 0.74423(10) 0.0411(5) Uani 1 1 d . .
C18 C 0.5187(3) 0.3280(5) 0.7167(4) 0.0286(15) Uani 1 1 d . .
C19 C 0.5519(3) 0.3665(4) 0.6761(4) 0.0230(13) Uani 1 1 d . .
C20 C 0.6048(3) 0.3309(4) 0.6673(3) 0.0259(14) Uani 1 1 d . .
C21 C 0.6238(3) 0.2610(4) 0.6985(4) 0.0254(14) Uani 1 1 d . .
H21 H 0.6606 0.2393 0.6927 0.031 Uiso 1 1 calc R U
C22 C 0.5902(3) 0.2208(4) 0.7389(4) 0.0268(14) Uani 1 1 d . .
C23 C 0.5374(3) 0.2554(4) 0.7472(4) 0.0277(14) Uani 1 1 d . .
H23 H 0.5134 0.2297 0.7739 0.033 Uiso 1 1 calc R U
O2 O 0.5323(2) 0.4354(3) 0.6438(3) 0.0285(11) Uani 1 1 d . .
C24 C 0.5555(4) 0.5022(4) 0.6858(4) 0.0379(18) Uani 1 1 d . .
H24A H 0.6002 0.5003 0.7002 0.046 Uiso 1 1 calc R U
H24B H 0.5397 0.5040 0.7288 0.046 Uiso 1 1 calc R U
C25 C 0.5348(4) 0.5731(5) 0.6399(5) 0.0388(18) Uani 1 1 d . .
H25A H 0.5529 0.5721 0.5985 0.047 Uiso 1 1 calc R U
H25B H 0.4904 0.5718 0.6224 0.047 Uiso 1 1 calc R U
C26 C 0.5529(5) 0.6463(5) 0.6807(5) 0.043(2) Uani 1 1 d . .
H26A H 0.5971 0.6460 0.7009 0.051 Uiso 1 1 calc R U
H26B H 0.5327 0.6489 0.7203 0.051 Uiso 1 1 calc R U
C27 C 0.5358(7) 0.7173(6) 0.6336(6) 0.064(3) Uani 1 1 d . .
H27A H 0.5603 0.7182 0.5980 0.077 Uiso 1 1 calc R U
H27B H 0.4928 0.7136 0.6082 0.077 Uiso 1 1 calc R U
N3 N 0.5454(4) 0.7884(4) 0.6739(4) 0.049(2) Uani 1 1 d . .
N4 N 0.5136(5) 0.8507(6) 0.6459(7) 0.078(3) Uani 1 1 d . .
C28 C 0.5325(9) 0.9067(7) 0.6961(9) 0.091(5) Uani 1 1 d . .
H28 H 0.5180 0.9584 0.6916 0.110 Uiso 1 1 calc R U
C29 C 0.5730(7) 0.8808(7) 0.7512(6) 0.068(3) Uani 1 1 d . .
H29 H 0.5923 0.9085 0.7925 0.082 Uiso 1 1 calc R U
C30 C 0.5809(7) 0.8048(7) 0.7355(6) 0.069(3) Uani 1 1 d . .
H30 H 0.6078 0.7696 0.7647 0.083 Uiso 1 1 calc R U
C31 C 0.6135(3) 0.1425(4) 0.7741(5) 0.0332(16) Uani 1 1 d . .
C32 C 0.6237(6) 0.0875(6) 0.7176(6) 0.056(3) Uani 1 1 d . .
H32A H 0.6265 0.0344 0.7357 0.085 Uiso 1 1 calc R U
H32B H 0.6614 0.1011 0.7045 0.085 Uiso 1 1 calc R U
H32C H 0.5899 0.0914 0.6759 0.085 Uiso 1 1 calc R U
C33 C 0.5677(4) 0.1061(5) 0.8094(5) 0.044(2) Uani 1 1 d . .
H33A H 0.5283 0.1037 0.7756 0.066 Uiso 1 1 calc R U
H33B H 0.5644 0.1375 0.8502 0.066 Uiso 1 1 calc R U
H33C H 0.5808 0.0537 0.8251 0.066 Uiso 1 1 calc R U
C34 C 0.6725(4) 0.1567(6) 0.8294(6) 0.054(3) Uani 1 1 d . .
H34A H 0.6656 0.1950 0.8637 0.081 Uiso 1 1 calc R U
H34B H 0.7032 0.1761 0.8061 0.081 Uiso 1 1 calc R U
H34C H 0.6864 0.1081 0.8538 0.081 Uiso 1 1 calc R U
S3 S 0.65656(8) 0.38004(12) 0.62700(9) 0.0311(4) Uani 1 1 d . .
C35 C 0.6151(3) 0.4192(4) 0.5453(3) 0.0234(13) Uani 1 1 d . .
C36 C 0.5733(3) 0.3767(5) 0.4955(4) 0.0287(15) Uani 1 1 d . .
C37 C 0.5487(3) 0.4121(5) 0.4300(4) 0.0287(16) Uani 1 1 d . .
C38 C 0.5671(3) 0.4846(5) 0.4141(4) 0.0340(17) Uani 1 1 d . .
H38 H 0.5500 0.5067 0.3691 0.041 Uiso 1 1 calc R U
C39 C 0.6108(3) 0.5263(5) 0.4635(4) 0.0287(15) Uani 1 1 d . .
C40 C 0.6336(3) 0.4925(5) 0.5288(4) 0.0283(15) Uani 1 1 d . .
H40 H 0.6625 0.5200 0.5634 0.034 Uiso 1 1 calc R U
O3 O 0.5547(3) 0.3047(3) 0.5108(3) 0.0392(13) Uani 1 1 d . .
C41 C 0.5959(6) 0.2422(6) 0.5000(7) 0.065(3) Uani 1 1 d . .
H41A H 0.6385 0.2576 0.5196 0.078 Uiso 1 1 calc R U
H41B H 0.5903 0.2313 0.4490 0.078 Uiso 1 1 calc R U
C42 C 0.5805(7) 0.1711(6) 0.5381(7) 0.079(4) Uani 1 1 d . .
H42A H 0.6154 0.1352 0.5463 0.095 Uiso 1 1 calc R U
H42B H 0.5751 0.1873 0.5849 0.095 Uiso 1 1 calc R U
C43 C 0.5265(7) 0.1287(10) 0.5014(8) 0.085(4) Uani 1 1 d . .
H43A H 0.4956 0.1663 0.4776 0.102 Uiso 1 1 calc R U
H43B H 0.5100 0.1003 0.5368 0.102 Uiso 1 1 calc R U
C44 C 0.5381(6) 0.0714(8) 0.4470(6) 0.068(3) Uani 1 1 d . .
H44A H 0.5563 0.0993 0.4128 0.081 Uiso 1 1 calc R U
H44B H 0.4990 0.0498 0.4206 0.081 Uiso 1 1 calc R U
N5 N 0.5803(4) 0.0038(7) 0.4795(5) 0.070(3) Uani 1 1 d . .
N6 N 0.5603(4) -0.0553(6) 0.5150(6) 0.066(3) Uani 1 1 d . .
C45 C 0.6071(6) -0.1015(8) 0.5355(9) 0.077(4) Uani 1 1 d . .
H45 H 0.6087 -0.1477 0.5622 0.093 Uiso 1 1 calc R U
C46 C 0.6551(5) -0.0684(11) 0.5097(11) 0.093(5) Uani 1 1 d . .
H46 H 0.6944 -0.0896 0.5157 0.112 Uiso 1 1 calc R U
C47 C 0.6372(6) -0.0082(10) 0.4784(7) 0.072(4) Uani 1 1 d . .
H47 H 0.6607 0.0248 0.4566 0.086 Uiso 1 1 calc R U
C48 C 0.6304(4) 0.6067(5) 0.4444(4) 0.0372(18) Uani 1 1 d . .
C49 C 0.5772(6) 0.6652(7) 0.4366(7) 0.064(3) Uani 1 1 d . .
H49A H 0.5429 0.6474 0.3995 0.095 Uiso 1 1 calc R U
H49B H 0.5902 0.7162 0.4239 0.095 Uiso 1 1 calc R U
H49C H 0.5650 0.6689 0.4814 0.095 Uiso 1 1 calc R U
C50 C 0.6861(7) 0.6371(10) 0.4983(8) 0.109(7) Uani 1 1 d . .
H50A H 0.6777 0.6387 0.5453 0.164 Uiso 1 1 calc R U
H50B H 0.6957 0.6894 0.4847 0.164 Uiso 1 1 calc R U
H50C H 0.7205 0.6028 0.4992 0.164 Uiso 1 1 calc R U
C51 C 0.6459(6) 0.6057(6) 0.3723(6) 0.055(3) Uani 1 1 d . .
H51A H 0.6826 0.5752 0.3753 0.082 Uiso 1 1 calc R U
H51B H 0.6524 0.6588 0.3581 0.082 Uiso 1 1 calc R U
H51C H 0.6124 0.5824 0.3373 0.082 Uiso 1 1 calc R U
S4 S 0.50265(9) 0.36036(15) 0.35922(10) 0.0425(5) Uani 1 1 d . .
C52 C 0.4411(3) 0.3202(4) 0.3879(4) 0.0261(14) Uani 1 1 d . .
C53 C 0.4084(3) 0.3596(4) 0.4276(4) 0.0285(15) Uani 1 1 d . .
C54 C 0.3551(3) 0.3275(4) 0.4382(4) 0.0285(15) Uani 1 1 d . .
C55 C 0.3354(3) 0.2556(4) 0.4078(4) 0.0299(15) Uani 1 1 d . .
H55 H 0.2993 0.2339 0.4157 0.036 Uiso 1 1 calc R U
C56 C 0.3671(3) 0.2150(4) 0.3663(4) 0.0258(14) Uani 1 1 d . .
C57 C 0.4211(3) 0.2491(4) 0.3577(4) 0.0266(14) Uani 1 1 d . .
H57 H 0.4444 0.2228 0.3306 0.032 Uiso 1 1 calc R U
O4 O 0.4263(2) 0.4311(3) 0.4564(3) 0.0319(11) Uani 1 1 d . .
C58 C 0.4045(5) 0.4953(5) 0.4108(5) 0.042(2) Uani 1 1 d . .
H58A H 0.3604 0.4906 0.3913 0.050 Uiso 1 1 calc R U
H58B H 0.4245 0.4965 0.3710 0.050 Uiso 1 1 calc R U
C59 C 0.4184(4) 0.5674(5) 0.4535(4) 0.0349(17) Uani 1 1 d . .
H59A H 0.4621 0.5695 0.4760 0.042 Uiso 1 1 calc R U
H59B H 0.3961 0.5674 0.4913 0.042 Uiso 1 1 calc R U
C60 C 0.4002(5) 0.6390(5) 0.4058(4) 0.0396(19) Uani 1 1 d . .
H60A H 0.4254 0.6413 0.3709 0.048 Uiso 1 1 calc R U
H60B H 0.3575 0.6337 0.3795 0.048 Uiso 1 1 calc R U
C61 C 0.4075(6) 0.7122(5) 0.4470(5) 0.055(3) Uani 1 1 d . .
H61A H 0.3776 0.7139 0.4763 0.065 Uiso 1 1 calc R U
H61B H 0.4484 0.7140 0.4789 0.065 Uiso 1 1 calc R U
N7 N 0.3989(4) 0.7801(5) 0.3989(4) 0.0468(18) Uani 1 1 d . .
N8 N 0.4384(4) 0.8396(4) 0.4115(5) 0.0472(18) Uani 1 1 d . .
C62 C 0.4187(6) 0.8858(5) 0.3585(7) 0.056(3) Uani 1 1 d . .
H62 H 0.4384 0.9328 0.3523 0.067 Uiso 1 1 calc R U
C63 C 0.3683(6) 0.8617(7) 0.3132(7) 0.064(3) Uani 1 1 d . .
H63 H 0.3459 0.8868 0.2718 0.077 Uiso 1 1 calc R U
C64 C 0.3571(6) 0.7930(7) 0.3406(6) 0.062(3) Uani 1 1 d . .
H64 H 0.3244 0.7594 0.3210 0.074 Uiso 1 1 calc R U
C65 C 0.3435(3) 0.1379(4) 0.3337(4) 0.0316(16) Uani 1 1 d . .
C66 C 0.3387(5) 0.0806(6) 0.3902(6) 0.052(2) Uani 1 1 d . .
H66A H 0.3792 0.0676 0.4181 0.078 Uiso 1 1 calc R U
H66B H 0.3186 0.0336 0.3681 0.078 Uiso 1 1 calc R U
H66C H 0.3151 0.1033 0.4211 0.078 Uiso 1 1 calc R U
C67 C 0.3838(4) 0.1038(5) 0.2891(5) 0.043(2) Uani 1 1 d . .
H67A H 0.4223 0.0875 0.3200 0.064 Uiso 1 1 calc R U
H67B H 0.3913 0.1430 0.2559 0.064 Uiso 1 1 calc R U
H67C H 0.3637 0.0590 0.2628 0.064 Uiso 1 1 calc R U
C68 C 0.2809(4) 0.1505(5) 0.2845(5) 0.045(2) Uani 1 1 d . .
H68A H 0.2665 0.1019 0.2603 0.067 Uiso 1 1 calc R U
H68B H 0.2834 0.1903 0.2495 0.067 Uiso 1 1 calc R U
H68C H 0.2526 0.1673 0.3123 0.067 Uiso 1 1 calc R U
B1 B 0.7249(8) 0.1541(14) 0.3930(8) 0.091(6) Uani 1 1 d . .
F1 F 0.6695(4) 0.1590(7) 0.4045(7) 0.121(4) Uani 1 1 d . .
F2 F 0.7620(8) 0.2096(14) 0.4458(6) 0.232(11) Uani 1 1 d . .
F3 F 0.7300(4) 0.1893(6) 0.3343(4) 0.097(3) Uani 1 1 d . .
F4 F 0.7469(10) 0.0899(10) 0.4045(16) 0.255(14) Uani 1 1 d . .
O5 O 0.2370(6) 0.0737(9) 0.6911(18) 0.255(17) Uani 1 1 d . .
O6 O 0.6990(7) 0.4029(11) 0.3328(18) 0.265(18) Uani 1 1 d . .
O7 O 0.7295(9) 0.175(3) 0.1796(10) 0.135(3) Uani 1 1 d . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N6 Ag1 N2 151.7(4) . .
N6 Ag1 N8 98.4(3) . 1_545
N2 Ag1 N8 95.1(3) . 1_545
N6 Ag1 N4 92.5(4) . 1_545
N2 Ag1 N4 95.9(4) . 1_545
N8 Ag1 N4 133.8(3) 1_545 1_545
C54 S1 C1 109.4(3) . .
C6 C1 C2 120.8(7) . .
C6 C1 S1 115.8(6) . .
C2 C1 S1 123.1(6) . .
O1 C2 C1 123.3(7) . .
O1 C2 C3 118.2(7) . .
C1 C2 C3 118.4(7) . .
C2 C3 C4 120.3(7) . .
C2 C3 S2 123.2(6) . .
C4 C3 S2 115.8(6) . .
C5 C4 C3 121.5(7) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 117.1(7) . .
C4 C5 C14 119.7(7) . .
C6 C5 C14 123.3(6) . .
C1 C6 C5 121.8(7) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C2 O1 C7 114.3(7) . .
O1 C7 C8 109.5(10) . .
O1 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
O1 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C7 C8 C9 113.5(10) . .
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C8 C9 C10 112.8(10) . .
C8 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
C8 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N1 C10 C9 113.5(10) . .
N1 C10 H10A 108.9 . .
C9 C10 H10A 108.9 . .
N1 C10 H10B 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N2 N1 C13 109.7(9) . .
N2 N1 C10 121.3(10) . .
C13 N1 C10 128.9(11) . .
C11 N2 N1 107.4(10) . .
C11 N2 Ag1 123.1(8) . .
N1 N2 Ag1 125.6(7) . .
N2 C11 C12 111.3(14) . .
N2 C11 H11 124.4 . .
C12 C11 H11 124.4 . .
C13 C12 C11 103.7(12) . .
C13 C12 H12 128.1 . .
C11 C12 H12 128.1 . .
C12 C13 N1 107.8(10) . .
C12 C13 H13 126.1 . .
N1 C13 H13 126.1 . .
C15 C14 C16 107.3(8) . .
C15 C14 C17 111.1(10) . .
C16 C14 C17 107.3(9) . .
C15 C14 C5 111.9(7) . .
C16 C14 C5 110.9(7) . .
C17 C14 C5 108.2(7) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 S2 C3 109.0(3) . .
C19 C18 C23 121.1(6) . .
C19 C18 S2 123.2(6) . .
C23 C18 S2 115.1(5) . .
O2 C19 C18 121.1(6) . .
O2 C19 C20 121.4(6) . .
C18 C19 C20 117.5(6) . .
C21 C20 C19 121.3(6) . .
C21 C20 S3 116.3(5) . .
C19 C20 S3 121.7(5) . .
C20 C21 C22 121.8(6) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 117.1(6) . .
C23 C22 C31 122.6(6) . .
C21 C22 C31 120.3(6) . .
C22 C23 C18 121.1(7) . .
C22 C23 H23 119.4 . .
C18 C23 H23 119.4 . .
C19 O2 C24 113.5(6) . .
O2 C24 C25 106.9(6) . .
O2 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
O2 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
C26 C25 C24 111.1(7) . .
C26 C25 H25A 109.4 . .
C24 C25 H25A 109.4 . .
C26 C25 H25B 109.4 . .
C24 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C25 C26 C27 111.1(8) . .
C25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
N3 C27 C26 111.9(9) . .
N3 C27 H27A 109.2 . .
C26 C27 H27A 109.2 . .
N3 C27 H27B 109.2 . .
C26 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C30 N3 N4 110.9(9) . .
C30 N3 C27 131.5(10) . .
N4 N3 C27 117.7(10) . .
N3 N4 C28 103.2(11) . .
N3 N4 Ag1 136.0(8) . 1_565
C28 N4 Ag1 114.8(10) . 1_565
C29 C28 N4 112.5(11) . .
C29 C28 H28 123.7 . .
N4 C28 H28 123.7 . .
C28 C29 C30 104.3(11) . .
C28 C29 H29 127.8 . .
C30 C29 H29 127.8 . .
N3 C30 C29 109.0(11) . .
N3 C30 H30 125.5 . .
C29 C30 H30 125.5 . .
C32 C31 C33 108.1(8) . .
C32 C31 C34 110.6(8) . .
C33 C31 C34 109.4(8) . .
C32 C31 C22 108.7(7) . .
C33 C31 C22 111.2(6) . .
C34 C31 C22 108.8(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C20 S3 C35 108.0(3) . .
C40 C35 C36 120.7(6) . .
C40 C35 S3 115.2(5) . .
C36 C35 S3 123.4(6) . .
O3 C36 C35 121.4(7) . .
O3 C36 C37 121.0(7) . .
C35 C36 C37 117.5(7) . .
C38 C37 C36 121.5(6) . .
C38 C37 S4 116.0(6) . .
C36 C37 S4 121.6(6) . .
C37 C38 C39 120.9(7) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 117.6(7) . .
C40 C39 C48 122.6(6) . .
C38 C39 C48 119.8(7) . .
C39 C40 C35 121.8(6) . .
C39 C40 H40 119.1 . .
C35 C40 H40 119.1 . .
C36 O3 C41 113.1(7) . .
O3 C41 C42 107.0(10) . .
O3 C41 H41A 110.3 . .
C42 C41 H41A 110.3 . .
O3 C41 H41B 110.3 . .
C42 C41 H41B 110.3 . .
H41A C41 H41B 108.6 . .
C43 C42 C41 115.5(11) . .
C43 C42 H42A 108.4 . .
C41 C42 H42A 108.4 . .
C43 C42 H42B 108.4 . .
C41 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
C42 C43 C44 113.6(13) . .
C42 C43 H43A 108.8 . .
C44 C43 H43A 108.8 . .
C42 C43 H43B 108.8 . .
C44 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C43 C44 N5 113.5(10) . .
C43 C44 H44A 108.9 . .
N5 C44 H44A 108.9 . .
C43 C44 H44B 108.9 . .
N5 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
C47 N5 N6 109.8(13) . .
C47 N5 C44 129.0(12) . .
N6 N5 C44 121.2(9) . .
C45 N6 N5 105.1(10) . .
C45 N6 Ag1 117.0(9) . .
N5 N6 Ag1 136.5(9) . .
N6 C45 C46 106.5(13) . .
N6 C45 H45 126.8 . .
C46 C45 H45 126.8 . .
C47 C46 C45 108.9(12) . .
C47 C46 H46 125.6 . .
C45 C46 H46 125.6 . .
C46 C47 N5 109.7(13) . .
C46 C47 H47 125.1 . .
N5 C47 H47 125.1 . .
C51 C48 C39 111.0(7) . .
C51 C48 C50 107.3(10) . .
C39 C48 C50 112.7(8) . .
C51 C48 C49 105.2(8) . .
C39 C48 C49 110.3(7) . .
C50 C48 C49 110.0(11) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C37 S4 C52 108.6(3) . .
C53 C52 C57 120.5(6) . .
C53 C52 S4 124.1(6) . .
C57 C52 S4 114.6(6) . .
C52 C53 O4 121.6(7) . .
C52 C53 C54 119.7(7) . .
O4 C53 C54 118.7(7) . .
C53 C54 C55 119.4(7) . .
C53 C54 S1 123.3(6) . .
C55 C54 S1 116.5(5) . .
C56 C55 C54 122.2(6) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
C55 C56 C57 116.5(6) . .
C55 C56 C65 120.3(6) . .
C57 C56 C65 123.2(6) . .
C52 C57 C56 121.7(7) . .
C52 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C53 O4 C58 114.6(6) . .
O4 C58 C59 107.7(7) . .
O4 C58 H58A 110.2 . .
C59 C58 H58A 110.2 . .
O4 C58 H58B 110.2 . .
C59 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
C58 C59 C60 110.0(7) . .
C58 C59 H59A 109.7 . .
C60 C59 H59A 109.7 . .
C58 C59 H59B 109.7 . .
C60 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
C61 C60 C59 112.1(7) . .
C61 C60 H60A 109.2 . .
C59 C60 H60A 109.2 . .
C61 C60 H60B 109.2 . .
C59 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
N7 C61 C60 110.5(8) . .
N7 C61 H61A 109.5 . .
C60 C61 H61A 109.5 . .
N7 C61 H61B 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 108.1 . .
C64 N7 N8 110.0(8) . .
C64 N7 C61 129.7(9) . .
N8 N7 C61 120.3(8) . .
C62 N8 N7 103.5(9) . .
C62 N8 Ag1 116.2(7) . 1_565
N7 N8 Ag1 122.8(6) . 1_565
N8 C62 C63 114.5(9) . .
N8 C62 H62 122.8 . .
C63 C62 H62 122.8 . .
C62 C63 C64 103.0(10) . .
C62 C63 H63 128.5 . .
C64 C63 H63 128.5 . .
N7 C64 C63 108.9(10) . .
N7 C64 H64 125.5 . .
C63 C64 H64 125.5 . .
C66 C65 C56 110.6(7) . .
C66 C65 C67 108.8(7) . .
C56 C65 C67 112.1(7) . .
C66 C65 C68 109.3(8) . .
C56 C65 C68 108.7(6) . .
C67 C65 C68 107.2(7) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
F4 B1 F3 117.4(19) . .
F4 B1 F1 113.1(19) . .
F3 B1 F1 113.3(13) . .
F4 B1 F2 108(2) . .
F3 B1 F2 98.5(16) . .
F1 B1 F2 104.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.241(8) .
Ag1 N2 2.267(9) .
Ag1 N8 2.412(8) 1_545
Ag1 N4 2.465(13) 1_545
S1 C54 1.771(7) .
S1 C1 1.775(8) .
C1 C6 1.382(10) .
C1 C2 1.391(11) .
C2 O1 1.363(9) .
C2 C3 1.391(11) .
C3 C4 1.403(11) .
C3 S2 1.773(8) .
C4 C5 1.389(10) .
C4 H4 0.9500 .
C5 C6 1.402(10) .
C5 C14 1.537(10) .
C6 H6 0.9500 .
O1 C7 1.412(13) .
C7 C8 1.479(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.503(17) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.512(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.369(15) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
N1 N2 1.326(13) .
N1 C13 1.367(15) .
N2 C11 1.302(18) .
C11 C12 1.402(18) .
C11 H11 0.9500 .
C12 C13 1.37(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.496(12) .
C14 C16 1.536(12) .
C14 C17 1.537(15) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
S2 C18 1.765(7) .
C18 C19 1.387(10) .
C18 C23 1.409(10) .
C19 O2 1.370(8) .
C19 C20 1.402(9) .
C20 C21 1.374(10) .
C20 S3 1.780(7) .
C21 C22 1.404(10) .
C21 H21 0.9500 .
C22 C23 1.388(10) .
C22 C31 1.552(10) .
C23 H23 0.9500 .
O2 C24 1.442(10) .
C24 C25 1.523(12) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.497(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.526(14) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N3 1.447(13) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N3 C30 1.309(15) .
N3 N4 1.339(14) .
N4 C28 1.369(17) .
N4 Ag1 2.465(13) 1_565
C28 C29 1.32(2) .
C28 H28 0.9500 .
C29 C30 1.370(17) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.515(14) .
C31 C33 1.518(12) .
C31 C34 1.529(12) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
S3 C35 1.780(7) .
C35 C40 1.396(10) .
C35 C36 1.396(10) .
C36 O3 1.369(10) .
C36 C37 1.406(11) .
C37 C38 1.379(11) .
C37 S4 1.765(7) .
C38 C39 1.409(10) .
C38 H38 0.9500 .
C39 C40 1.384(10) .
C39 C48 1.530(11) .
C40 H40 0.9500 .
O3 C41 1.479(13) .
C41 C42 1.520(18) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.465(19) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.52(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N5 1.550(18) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N5 C47 1.318(16) .
N5 N6 1.370(15) .
N6 C45 1.317(17) .
C45 C46 1.43(2) .
C45 H45 0.9500 .
C46 C47 1.22(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C51 1.529(13) .
C48 C50 1.536(13) .
C48 C49 1.559(15) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
S4 C52 1.772(7) .
C52 C53 1.375(11) .
C52 C57 1.392(10) .
C53 O4 1.378(9) .
C53 C54 1.394(10) .
C54 C55 1.403(10) .
C55 C56 1.395(10) .
C55 H55 0.9500 .
C56 C57 1.410(10) .
C56 C65 1.517(10) .
C57 H57 0.9500 .
O4 C58 1.435(10) .
C58 C59 1.489(11) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.544(12) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.485(12) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 N7 1.485(13) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
N7 C64 1.316(14) .
N7 N8 1.350(11) .
N8 C62 1.299(14) .
N8 Ag1 2.412(8) 1_565
C62 C63 1.337(18) .
C62 H62 0.9500 .
C63 C64 1.352(16) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.503(13) .
C65 C67 1.526(12) .
C65 C68 1.535(11) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
B1 F4 1.22(2) .
B1 F3 1.325(17) .
B1 F1 1.336(18) .
B1 F2 1.51(3) .
