#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:31:12 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175967 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223588.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_7223588
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 S4,F6 Sb,C H Cl3'
_chemical_formula_sum            'C69 H89 Ag Cl3 F6 N8 O4 S4 Sb'
_chemical_formula_weight         1672.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8948(3)
_cell_length_b                   14.6737(3)
_cell_length_c                   30.1055(6)
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.29
_cell_volume                     7462.9(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            247880
_diffrn_reflns_theta_full        30.77
_diffrn_reflns_theta_max         30.77
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.498
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         23255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0591
_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)+(0.0794P)²+23.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                17737
_reflns_number_total             23255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02310f1.cif
_cod_data_source_block           e3099a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7223588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 1.397412(17) 0.68269(2) 0.374261(10) 0.03526(8) Uani 1 1 d .
S1 S 0.91601(5) 0.89708(6) 0.27786(3) 0.02757(17) Uani 1 1 d .
C1 C 0.85421(17) 0.8004(2) 0.27313(10) 0.0213(6) Uani 1 1 d .
C2 C 0.88227(16) 0.7133(2) 0.28336(10) 0.0195(5) Uani 1 1 d .
C3 C 0.83251(17) 0.6393(2) 0.27445(10) 0.0212(5) Uani 1 1 d .
C4 C 0.75882(17) 0.6532(2) 0.25435(10) 0.0224(6) Uani 1 1 d .
H4 H 0.7260 0.6019 0.2486 0.027 Uiso 1 1 calc R
C5 C 0.73152(16) 0.7389(2) 0.24239(10) 0.0209(5) Uani 1 1 d .
C6 C 0.78013(17) 0.8127(2) 0.25305(10) 0.0207(5) Uani 1 1 d .
H6 H 0.7624 0.8727 0.2465 0.025 Uiso 1 1 calc R
O1 O 0.95598(12) 0.70256(17) 0.30207(7) 0.0248(5) Uani 1 1 d .
C7 C 1.01636(19) 0.6817(3) 0.27048(12) 0.0339(8) Uani 1 1 d .
H7A H 1.0146 0.7262 0.2458 0.041 Uiso 1 1 calc R
H7B H 1.0078 0.6200 0.2581 0.041 Uiso 1 1 calc R
C8 C 1.09560(19) 0.6862(3) 0.29410(13) 0.0326(8) Uani 1 1 d .
H8A H 1.0938 0.6500 0.3218 0.039 Uiso 1 1 calc R
H8B H 1.1077 0.7502 0.3022 0.039 Uiso 1 1 calc R
C9 C 1.1605(2) 0.6490(3) 0.26403(15) 0.0407(9) Uani 1 1 d .
H9A H 1.1476 0.5850 0.2563 0.049 Uiso 1 1 calc R
H9B H 1.1603 0.6845 0.2361 0.049 Uiso 1 1 calc R
C10 C 1.2438(2) 0.6519(3) 0.28438(15) 0.0371(8) Uani 1 1 d .
H10A H 1.2428 0.6235 0.3142 0.045 Uiso 1 1 calc R
H10B H 1.2798 0.6155 0.2657 0.045 Uiso 1 1 calc R
N1 N 1.27493(16) 0.7441(2) 0.28844(10) 0.0297(6) Uani 1 1 d .
N2 N 1.3206(2) 0.7677(2) 0.32346(13) 0.0416(8) Uani 1 1 d .
C11 C 1.3429(3) 0.8526(3) 0.3154(2) 0.0525(12) Uani 1 1 d .
H11 H 1.3762 0.8873 0.3346 0.063 Uiso 1 1 calc R
C12 C 1.3118(3) 0.8845(3) 0.27573(17) 0.0482(11) Uani 1 1 d .
H12 H 1.3188 0.9430 0.2629 0.058 Uiso 1 1 calc R
C13 C 1.2688(3) 0.8131(3) 0.25908(15) 0.0436(10) Uani 1 1 d .
H13 H 1.2399 0.8123 0.2318 0.052 Uiso 1 1 calc R
C14 C 0.65006(17) 0.7520(2) 0.22004(11) 0.0239(6) Uani 1 1 d .
C15 C 0.5888(2) 0.7703(3) 0.25636(13) 0.0381(9) Uani 1 1 d .
H15A H 0.6014 0.8279 0.2714 0.057 Uiso 1 1 calc R
H15B H 0.5901 0.7205 0.2780 0.057 Uiso 1 1 calc R
H15C H 0.5358 0.7742 0.2428 0.057 Uiso 1 1 calc R
C16 C 0.6498(2) 0.8322(3) 0.18793(15) 0.0398(9) Uani 1 1 d .
H16A H 0.6610 0.8885 0.2043 0.060 Uiso 1 1 calc R
H16B H 0.5978 0.8368 0.1733 0.060 Uiso 1 1 calc R
H16C H 0.6905 0.8228 0.1655 0.060 Uiso 1 1 calc R
C17 C 0.6260(2) 0.6669(3) 0.19373(14) 0.0354(8) Uani 1 1 d .
H17A H 0.5754 0.6779 0.1784 0.053 Uiso 1 1 calc R
H17B H 0.6205 0.6152 0.2141 0.053 Uiso 1 1 calc R
H17C H 0.6667 0.6530 0.1718 0.053 Uiso 1 1 calc R
S2 S 0.86175(5) 0.52412(6) 0.28093(3) 0.02794(17) Uani 1 1 d .
C18 C 0.90970(17) 0.5148(2) 0.33333(11) 0.0222(6) Uani 1 1 d .
C19 C 0.87293(16) 0.5402(2) 0.37264(10) 0.0196(5) Uani 1 1 d .
C20 C 0.91047(17) 0.5186(2) 0.41287(10) 0.0204(5) Uani 1 1 d .
C21 C 0.98299(17) 0.4726(2) 0.41333(11) 0.0224(6) Uani 1 1 d .
H21 H 1.0081 0.4593 0.4410 0.027 Uiso 1 1 calc R
C22 C 1.01926(17) 0.4459(2) 0.37409(11) 0.0245(6) Uani 1 1 d .
C23 C 0.98149(18) 0.4688(2) 0.33431(11) 0.0260(6) Uani 1 1 d .
H23 H 1.0055 0.4525 0.3071 0.031 Uiso 1 1 calc R
O2 O 0.80445(12) 0.59022(15) 0.37085(8) 0.0234(4) Uani 1 1 d .
C24 C 0.73176(18) 0.5422(2) 0.37890(13) 0.0287(7) Uani 1 1 d .
H24A H 0.7332 0.5128 0.4085 0.034 Uiso 1 1 calc R
H24B H 0.7227 0.4948 0.3560 0.034 Uiso 1 1 calc R
C25 C 0.66721(18) 0.6141(2) 0.37668(12) 0.0288(7) Uani 1 1 d .
H25A H 0.6544 0.6268 0.3451 0.035 Uiso 1 1 calc R
H25B H 0.6877 0.6712 0.3901 0.035 Uiso 1 1 calc R
C26 C 0.59119(19) 0.5869(3) 0.40040(12) 0.0304(7) Uani 1 1 d .
H26A H 0.6050 0.5708 0.4315 0.036 Uiso 1 1 calc R
H26B H 0.5559 0.6407 0.4013 0.036 Uiso 1 1 calc R
C27 C 0.5452(2) 0.5081(3) 0.38003(12) 0.0311(7) Uani 1 1 d .
H27A H 0.5793 0.4533 0.3799 0.037 Uiso 1 1 calc R
H27B H 0.4989 0.4947 0.3988 0.037 Uiso 1 1 calc R
N3 N 0.51771(16) 0.5262(2) 0.33492(10) 0.0261(5) Uani 1 1 d .
N4 N 0.46772(16) 0.5961(2) 0.32620(10) 0.0280(6) Uani 1 1 d .
C28 C 0.4549(2) 0.5928(3) 0.28210(12) 0.0333(8) Uani 1 1 d .
H28 H 0.4221 0.6341 0.2660 0.040 Uiso 1 1 calc R
C29 C 0.4960(3) 0.5207(3) 0.26314(14) 0.0413(9) Uani 1 1 d .
H29 H 0.4967 0.5035 0.2327 0.050 Uiso 1 1 calc R
C30 C 0.5353(2) 0.4799(3) 0.29800(14) 0.0378(8) Uani 1 1 d .
H30 H 0.5690 0.4282 0.2963 0.045 Uiso 1 1 calc R
C31 C 1.0982(2) 0.3956(3) 0.37351(14) 0.0369(9) Uani 1 1 d .
C32 C 1.0920(3) 0.3113(3) 0.34469(15) 0.0465(11) Uani 1 1 d .
H32A H 1.1443 0.2830 0.3423 0.070 Uiso 1 1 calc R
H32B H 1.0726 0.3284 0.3150 0.070 Uiso 1 1 calc R
H32C H 1.0552 0.2680 0.3581 0.070 Uiso 1 1 calc R
C33 C 1.1276(5) 0.3725(7) 0.41763(18) 0.055(6) Uani 1 1 d .
H33A H 1.0923 0.3275 0.4311 0.078 Uiso 1 1 calc R
H33B H 1.1292 0.4275 0.4361 0.078 Uiso 1 1 calc R
H33C H 1.1810 0.3469 0.4155 0.078 Uiso 1 1 calc R
C34 C 1.1589(3) 0.4584(3) 0.34663(17) 0.0488(11) Uani 1 1 d .
H34A H 1.1692 0.5145 0.3634 0.073 Uiso 1 1 calc R
H34B H 1.1358 0.4737 0.3175 0.073 Uiso 1 1 calc R
H34C H 1.2086 0.4253 0.3425 0.073 Uiso 1 1 calc R
S3 S 0.86711(5) 0.53249(6) 0.46556(3) 0.02702(17) Uani 1 1 d .
C35 C 0.82265(16) 0.6413(2) 0.46837(9) 0.0191(5) Uani 1 1 d .
C36 C 0.86092(16) 0.7212(2) 0.45579(9) 0.0191(5) Uani 1 1 d .
C37 C 0.82574(17) 0.8046(2) 0.46593(10) 0.0198(5) Uani 1 1 d .
C38 C 0.75422(17) 0.8065(2) 0.48861(10) 0.0204(5) Uani 1 1 d .
H38 H 0.7307 0.8638 0.4949 0.024 Uiso 1 1 calc R
C39 C 0.71612(15) 0.7273(2) 0.50230(9) 0.0182(5) Uani 1 1 d .
C40 C 0.75092(16) 0.6445(2) 0.49105(10) 0.0196(5) Uani 1 1 d .
H40 H 0.7255 0.5892 0.4989 0.024 Uiso 1 1 calc R
O3 O 0.93072(12) 0.71684(17) 0.43298(7) 0.0225(4) Uani 1 1 d .
C41 C 1.00023(17) 0.7147(3) 0.46125(11) 0.0300(7) Uani 1 1 d .
H41A H 0.9960 0.6647 0.4832 0.036 Uiso 1 1 calc R
H41B H 1.0057 0.7730 0.4776 0.036 Uiso 1 1 calc R
C42 C 1.07118(17) 0.6996(3) 0.43196(12) 0.0269(6) Uani 1 1 d .
H42A H 1.0776 0.7523 0.4117 0.032 Uiso 1 1 calc R
H42B H 1.0630 0.6443 0.4136 0.032 Uiso 1 1 calc R
C43 C 1.14537(18) 0.6885(3) 0.46068(12) 0.0302(7) Uani 1 1 d .
H43A H 1.1553 0.7459 0.4772 0.036 Uiso 1 1 calc R
H43B H 1.1365 0.6396 0.4827 0.036 Uiso 1 1 calc R
C44 C 1.21708(19) 0.6656(3) 0.43386(13) 0.0373(9) Uani 1 1 d .
H44A H 1.2054 0.6114 0.4153 0.045 Uiso 1 1 calc R
H44B H 1.2286 0.7170 0.4137 0.045 Uiso 1 1 calc R
N5 N 1.28733(15) 0.6470(2) 0.46150(10) 0.0266(6) Uani 1 1 d .
N6 N 1.35636(15) 0.6256(2) 0.44162(10) 0.0271(6) Uani 1 1 d .
C45 C 1.4080(2) 0.6132(3) 0.47474(13) 0.0328(7) Uani 1 1 d .
H45 H 1.4620 0.5975 0.4708 0.039 Uiso 1 1 calc R
C46 C 1.3734(2) 0.6258(3) 0.51574(13) 0.0367(8) Uani 1 1 d .
H46 H 1.3979 0.6207 0.5442 0.044 Uiso 1 1 calc R
C47 C 1.2959(2) 0.6473(3) 0.50626(13) 0.0363(8) Uani 1 1 d .
H47 H 1.2558 0.6600 0.5272 0.044 Uiso 1 1 calc R
C48 C 0.64008(16) 0.7335(2) 0.52918(10) 0.0204(5) Uani 1 1 d .
C49 C 0.6103(2) 0.6408(3) 0.54394(13) 0.0326(8) Uani 1 1 d .
H49A H 0.6003 0.6025 0.5178 0.049 Uiso 1 1 calc R
H49B H 0.5611 0.6483 0.5605 0.049 Uiso 1 1 calc R
H49C H 0.6503 0.6117 0.5631 0.049 Uiso 1 1 calc R
C50 C 0.57517(19) 0.7794(3) 0.50094(13) 0.0314(7) Uani 1 1 d .
H50A H 0.5658 0.7438 0.4738 0.047 Uiso 1 1 calc R
H50B H 0.5920 0.8411 0.4930 0.047 Uiso 1 1 calc R
H50C H 0.5262 0.7826 0.5180 0.047 Uiso 1 1 calc R
C51 C 0.6551(2) 0.7926(3) 0.57072(12) 0.0332(8) Uani 1 1 d .
H51A H 0.6072 0.7940 0.5888 0.050 Uiso 1 1 calc R
H51B H 0.6687 0.8547 0.5616 0.050 Uiso 1 1 calc R
H51C H 0.6989 0.7666 0.5882 0.050 Uiso 1 1 calc R
S4 S 0.87112(5) 0.91245(6) 0.45988(3) 0.02959(18) Uani 1 1 d .
C52 C 0.93130(17) 0.9103(2) 0.41231(10) 0.0205(5) Uani 1 1 d .
C53 C 0.90004(16) 0.8930(2) 0.37024(10) 0.0186(5) Uani 1 1 d .
C54 C 0.94918(17) 0.9036(2) 0.33383(10) 0.0190(5) Uani 1 1 d .
C55 C 1.02699(17) 0.9341(2) 0.33967(10) 0.0215(6) Uani 1 1 d .
H55 H 1.0598 0.9404 0.3144 0.026 Uiso 1 1 calc R
C56 C 1.05753(17) 0.9553(2) 0.38130(10) 0.0215(6) Uani 1 1 d .
C57 C 1.00872(18) 0.9408(2) 0.41784(10) 0.0230(6) Uani 1 1 d .
H57 H 1.0288 0.9520 0.4469 0.028 Uiso 1 1 calc R
O4 O 0.82171(12) 0.86797(15) 0.36515(8) 0.0223(4) Uani 1 1 d .
C58 C 0.77140(19) 0.9450(3) 0.35486(14) 0.0322(7) Uani 1 1 d .
H58A H 0.7923 0.9783 0.3289 0.039 Uiso 1 1 calc R
H58B H 0.7702 0.9873 0.3805 0.039 Uiso 1 1 calc R
C59 C 0.68894(19) 0.9106(3) 0.34462(13) 0.0321(7) Uani 1 1 d .
H59A H 0.6932 0.8512 0.3293 0.039 Uiso 1 1 calc R
H59B H 0.6630 0.9537 0.3237 0.039 Uiso 1 1 calc R
C60 C 0.63591(18) 0.8987(3) 0.38476(12) 0.0291(7) Uani 1 1 d .
H60A H 0.6360 0.9554 0.4026 0.035 Uiso 1 1 calc R
H60B H 0.6565 0.8487 0.4037 0.035 Uiso 1 1 calc R
C61 C 0.55150(19) 0.8767(3) 0.36945(12) 0.0313(7) Uani 1 1 d .
H61A H 0.5369 0.9175 0.3445 0.038 Uiso 1 1 calc R
H61B H 0.5499 0.8133 0.3583 0.038 Uiso 1 1 calc R
N7 N 0.49329(16) 0.8867(2) 0.40443(10) 0.0276(6) Uani 1 1 d .
N8 N 0.44470(17) 0.8168(2) 0.41519(10) 0.0275(6) Uani 1 1 d .
C62 C 0.3998(2) 0.8491(3) 0.44753(13) 0.0311(7) Uani 1 1 d .
H62 H 0.3596 0.8151 0.4618 0.037 Uiso 1 1 calc R
C63 C 0.4189(2) 0.9384(3) 0.45783(15) 0.0402(9) Uani 1 1 d .
H63 H 0.3955 0.9761 0.4797 0.048 Uiso 1 1 calc R
C64 C 0.4790(2) 0.9606(3) 0.42946(16) 0.0411(9) Uani 1 1 d .
H64 H 0.5056 1.0176 0.4278 0.049 Uiso 1 1 calc R
C65 C 1.14046(19) 0.9952(3) 0.38791(12) 0.0331(8) Uani 1 1 d .
C66 C 1.1310(3) 1.0874(4) 0.4143(2) 0.0641(15) Uani 1 1 d .
H66A H 1.1116 1.0744 0.4442 0.096 Uiso 1 1 calc R
H66B H 1.0931 1.1268 0.3986 0.096 Uiso 1 1 calc R
H66C H 1.1824 1.1181 0.4165 0.096 Uiso 1 1 calc R
C67 C 1.1764(3) 1.0253(6) 0.34512(19) 0.089(3) Uani 1 1 d .
H67A H 1.2252 1.0592 0.3514 0.133 Uiso 1 1 calc R
H67B H 1.1389 1.0647 0.3290 0.133 Uiso 1 1 calc R
H67C H 1.1884 0.9718 0.3269 0.133 Uiso 1 1 calc R
C68 C 1.1900(3) 0.9342(6) 0.4154(4) 0.141(5) Uani 1 1 d .
H68A H 1.2016 0.8786 0.3987 0.211 Uiso 1 1 calc R
H68B H 1.1617 0.9183 0.4426 0.211 Uiso 1 1 calc R
H68C H 1.2396 0.9651 0.4233 0.211 Uiso 1 1 calc R
C69 C 0.1375(3) 0.6850(4) 0.1053(3) 0.0712(19) Uani 1 1 d .
H69 H 0.1923 0.6598 0.1078 0.085 Uiso 1 1 calc R
Cl1 Cl 0.07983(8) 0.63486(9) 0.14688(5) 0.0569(3) Uani 1 1 d .
Cl2 Cl 0.14330(12) 0.80088(11) 0.10848(15) 0.1666(17) Uani 1 1 d .
Cl3 Cl 0.0962(2) 0.6505(2) 0.05271(8) 0.1372(11) Uani 1 1 d .
Sb1 Sb 0.379400(14) 0.707452(18) 0.141303(9) 0.03315(7) Uani 1 1 d .
F1 F 0.3278(2) 0.8175(3) 0.1347(2) 0.1075(18) Uani 1 1 d .
F2 F 0.3334(3) 0.6655(5) 0.08931(14) 0.120(2) Uani 1 1 d .
F3 F 0.4340(2) 0.5982(2) 0.14934(16) 0.0846(12) Uani 1 1 d .
F4 F 0.4210(2) 0.7475(3) 0.19510(12) 0.0750(10) Uani 1 1 d .
F5 F 0.46571(19) 0.7571(3) 0.11269(14) 0.0897(13) Uani 1 1 d .
F6 F 0.29186(17) 0.6605(2) 0.17107(12) 0.0658(9) 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'
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'
Sb Sb -0.5866 1.5461 '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
N4 Ag1 N6 121.44(11) 1_655 .
N4 Ag1 N2 99.87(13) 1_655 .
N6 Ag1 N2 126.46(12) . .
N4 Ag1 N8 126.85(10) 1_655 1_655
N6 Ag1 N8 87.10(10) . 1_655
N2 Ag1 N8 94.28(11) . 1_655
C1 S1 C54 107.44(14) . .
C6 C1 C2 120.9(3) . .
C6 C1 S1 117.2(2) . .
C2 C1 S1 121.2(2) . .
O1 C2 C1 120.0(3) . .
O1 C2 C3 122.1(3) . .
C1 C2 C3 117.8(3) . .
C4 C3 C2 120.2(3) . .
C4 C3 S2 115.7(2) . .
C2 C3 S2 123.6(2) . .
C5 C4 C3 122.6(3) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C4 C5 C6 116.9(3) . .
C4 C5 C14 121.4(3) . .
C6 C5 C14 121.7(3) . .
C5 C6 C1 121.5(3) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C2 O1 C7 113.7(2) . .
O1 C7 C8 108.2(3) . .
O1 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
O1 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
C7 C8 C9 110.1(3) . .
C7 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.2 . .
C10 C9 C8 114.6(3) . .
C10 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
N1 C10 C9 112.9(3) . .
N1 C10 H10A 109.0 . .
C9 C10 H10A 109.0 . .
N1 C10 H10B 109.0 . .
C9 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
N2 N1 C13 111.0(3) . .
N2 N1 C10 120.6(3) . .
C13 N1 C10 128.2(4) . .
C11 N2 N1 105.1(4) . .
C11 N2 Ag1 117.5(3) . .
N1 N2 Ag1 132.8(3) . .
N2 C11 C12 111.8(4) . .
N2 C11 H11 124.1 . .
C12 C11 H11 124.1 . .
C13 C12 C11 104.6(4) . .
C13 C12 H12 127.7 . .
C11 C12 H12 127.7 . .
N1 C13 C12 107.4(4) . .
N1 C13 H13 126.3 . .
C12 C13 H13 126.3 . .
C16 C14 C17 107.7(3) . .
C16 C14 C5 111.7(3) . .
C17 C14 C5 110.8(3) . .
C16 C14 C15 108.7(3) . .
C17 C14 C15 109.5(3) . .
C5 C14 C15 108.5(3) . .
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 107.24(14) . .
C23 C18 C19 120.7(3) . .
C23 C18 S2 116.6(2) . .
C19 C18 S2 122.1(2) . .
O2 C19 C18 119.6(3) . .
O2 C19 C20 122.0(3) . .
C18 C19 C20 118.2(3) . .
C19 C20 C21 120.4(3) . .
C19 C20 S3 124.3(2) . .
C21 C20 S3 114.8(2) . .
C22 C21 C20 121.4(3) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C23 C22 C21 117.4(3) . .
C23 C22 C31 119.9(3) . .
C21 C22 C31 122.7(3) . .
C18 C23 C22 121.8(3) . .
C18 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C19 O2 C24 116.9(2) . .
O2 C24 C25 105.5(3) . .
O2 C24 H24A 110.6 . .
C25 C24 H24A 110.6 . .
O2 C24 H24B 110.6 . .
C25 C24 H24B 110.6 . .
H24A C24 H24B 108.8 . .
C24 C25 C26 113.9(3) . .
C24 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
C24 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C27 C26 C25 116.0(3) . .
C27 C26 H26A 108.3 . .
C25 C26 H26A 108.3 . .
C27 C26 H26B 108.3 . .
C25 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
N3 C27 C26 113.2(3) . .
N3 C27 H27A 108.9 . .
C26 C27 H27A 108.9 . .
N3 C27 H27B 108.9 . .
C26 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C30 N3 N4 111.6(3) . .
C30 N3 C27 127.7(3) . .
N4 N3 C27 120.7(3) . .
C28 N4 N3 104.9(3) . .
C28 N4 Ag1 124.8(2) . 1_455
N3 N4 Ag1 129.1(2) . 1_455
N4 C28 C29 110.9(4) . .
N4 C28 H28 124.5 . .
C29 C28 H28 124.5 . .
C30 C29 C28 104.9(3) . .
C30 C29 H29 127.5 . .
C28 C29 H29 127.5 . .
N3 C30 C29 107.6(4) . .
N3 C30 H30 126.2 . .
C29 C30 H30 126.2 . .
C33 C31 C32 110.7(5) . .
C33 C31 C22 113.0(4) . .
C32 C31 C22 110.3(3) . .
C33 C31 C34 112.5(5) . .
C32 C31 C34 102.7(4) . .
C22 C31 C34 107.0(3) . .
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 109.16(14) . .
C36 C35 C40 120.8(3) . .
C36 C35 S3 123.2(2) . .
C40 C35 S3 115.1(2) . .
O3 C36 C35 120.1(3) . .
O3 C36 C37 121.3(3) . .
C35 C36 C37 118.5(2) . .
C38 C37 C36 119.9(3) . .
C38 C37 S4 114.3(2) . .
C36 C37 S4 125.2(2) . .
C37 C38 C39 122.2(3) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 117.2(2) . .
C40 C39 C48 122.8(3) . .
C38 C39 C48 120.0(3) . .
C39 C40 C35 121.2(3) . .
C39 C40 H40 119.4 . .
C35 C40 H40 119.4 . .
C36 O3 C41 113.8(2) . .
O3 C41 C42 107.7(3) . .
O3 C41 H41A 110.2 . .
C42 C41 H41A 110.2 . .
O3 C41 H41B 110.2 . .
C42 C41 H41B 110.2 . .
H41A C41 H41B 108.5 . .
C41 C42 C43 109.7(3) . .
C41 C42 H42A 109.7 . .
C43 C42 H42A 109.7 . .
C41 C42 H42B 109.7 . .
C43 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C44 C43 C42 112.5(3) . .
C44 C43 H43A 109.1 . .
C42 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
N5 C44 C43 112.9(3) . .
N5 C44 H44A 109.0 . .
C43 C44 H44A 109.0 . .
N5 C44 H44B 109.0 . .
C43 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C47 N5 N6 111.0(3) . .
C47 N5 C44 129.8(3) . .
N6 N5 C44 119.2(3) . .
C45 N6 N5 105.1(3) . .
C45 N6 Ag1 120.5(2) . .
N5 N6 Ag1 125.0(2) . .
N6 C45 C46 111.7(3) . .
N6 C45 H45 124.1 . .
C46 C45 H45 124.1 . .
C47 C46 C45 104.9(3) . .
C47 C46 H46 127.6 . .
C45 C46 H46 127.6 . .
N5 C47 C46 107.2(3) . .
N5 C47 H47 126.4 . .
C46 C47 H47 126.4 . .
C49 C48 C39 112.6(3) . .
C49 C48 C50 108.5(3) . .
C39 C48 C50 109.4(2) . .
C49 C48 C51 108.6(3) . .
C39 C48 C51 109.4(2) . .
C50 C48 C51 108.2(3) . .
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 . .
C52 S4 C37 108.78(14) . .
C53 C52 C57 121.0(3) . .
C53 C52 S4 121.7(2) . .
C57 C52 S4 116.6(2) . .
O4 C53 C52 120.2(2) . .
O4 C53 C54 121.5(3) . .
C52 C53 C54 118.3(2) . .
C53 C54 C55 120.4(3) . .
C53 C54 S1 123.9(2) . .
C55 C54 S1 115.0(2) . .
C56 C55 C54 121.7(3) . .
C56 C55 H55 119.2 . .
C54 C55 H55 119.2 . .
C55 C56 C57 117.4(3) . .
C55 C56 C65 122.3(3) . .
C57 C56 C65 120.3(3) . .
C52 C57 C56 121.2(3) . .
C52 C57 H57 119.4 . .
C56 C57 H57 119.4 . .
C53 O4 C58 112.1(2) . .
O4 C58 C59 108.8(3) . .
O4 C58 H58A 109.9 . .
C59 C58 H58A 109.9 . .
O4 C58 H58B 109.9 . .
C59 C58 H58B 109.9 . .
H58A C58 H58B 108.3 . .
C58 C59 C60 115.2(3) . .
C58 C59 H59A 108.5 . .
C60 C59 H59A 108.5 . .
C58 C59 H59B 108.5 . .
C60 C59 H59B 108.5 . .
H59A C59 H59B 107.5 . .
C59 C60 C61 109.9(3) . .
C59 C60 H60A 109.7 . .
C61 C60 H60A 109.7 . .
C59 C60 H60B 109.7 . .
C61 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
N7 C61 C60 113.4(3) . .
N7 C61 H61A 108.9 . .
C60 C61 H61A 108.9 . .
N7 C61 H61B 108.9 . .
C60 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
C64 N7 N8 111.3(3) . .
C64 N7 C61 127.8(3) . .
N8 N7 C61 120.9(3) . .
C62 N8 N7 105.0(3) . .
C62 N8 Ag1 118.0(2) . 1_455
N7 N8 Ag1 133.0(2) . 1_455
N8 C62 C63 111.6(3) . .
N8 C62 H62 124.2 . .
C63 C62 H62 124.2 . .
C64 C63 C62 104.9(3) . .
C64 C63 H63 127.5 . .
C62 C63 H63 127.5 . .
N7 C64 C63 107.2(3) . .
N7 C64 H64 126.4 . .
C63 C64 H64 126.4 . .
C68 C65 C67 115.5(6) . .
C68 C65 C56 110.7(4) . .
C67 C65 C56 112.4(3) . .
C68 C65 C66 107.3(6) . .
C67 C65 C66 103.0(5) . .
C56 C65 C66 107.2(3) . .
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 . .
Cl2 C69 Cl1 114.2(4) . .
Cl2 C69 Cl3 110.6(4) . .
Cl1 C69 Cl3 107.3(3) . .
Cl2 C69 H69 108.2 . .
Cl1 C69 H69 108.2 . .
Cl3 C69 H69 108.2 . .
F1 Sb1 F2 90.4(3) . .
F1 Sb1 F5 88.81(19) . .
F2 Sb1 F5 93.6(2) . .
F1 Sb1 F4 89.5(2) . .
F2 Sb1 F4 177.0(2) . .
F5 Sb1 F4 89.40(19) . .
F1 Sb1 F3 178.0(2) . .
F2 Sb1 F3 91.5(2) . .
F5 Sb1 F3 90.42(19) . .
F4 Sb1 F3 88.70(19) . .
F1 Sb1 F6 89.92(17) . .
F2 Sb1 F6 87.5(2) . .
F5 Sb1 F6 178.3(2) . .
F4 Sb1 F6 89.52(17) . .
F3 Sb1 F6 90.82(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.272(3) 1_655
Ag1 N6 2.308(3) .
Ag1 N2 2.352(3) .
Ag1 N8 2.451(3) 1_655
S1 C1 1.766(3) .
S1 C54 1.772(3) .
C1 C6 1.395(4) .
C1 C2 1.396(5) .
C2 O1 1.370(3) .
C2 C3 1.397(4) .
C3 C4 1.393(4) .
C3 S2 1.771(3) .
C4 C5 1.385(5) .
C4 H4 0.9500 .
C5 C6 1.394(4) .
C5 C14 1.537(4) .
C6 H6 0.9500 .
O1 C7 1.436(4) .
C7 C8 1.509(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.531(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.528(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.455(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
N1 N2 1.344(4) .
N1 C13 1.348(5) .
N2 C11 1.324(6) .
C11 C12 1.380(7) .
C11 H11 0.9500 .
C12 C13 1.367(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C16 1.523(5) .
C14 C17 1.532(5) .
C14 C15 1.539(5) .
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 1.770(3) .
C18 C23 1.388(4) .
C18 C19 1.394(4) .
C19 O2 1.371(3) .
C19 C20 1.396(4) .
C20 C21 1.399(4) .
C20 S3 1.767(3) .
C21 C22 1.394(4) .
C21 H21 0.9500 .
C22 C23 1.391(5) .
C22 C31 1.525(4) .
C23 H23 0.9500 .
O2 C24 1.439(4) .
C24 C25 1.518(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.530(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.518(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N3 1.454(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N3 C30 1.339(5) .
N3 N4 1.352(4) .
N4 C28 1.344(5) .
N4 Ag1 2.272(3) 1_455
C28 C29 1.392(6) .
C28 H28 0.9500 .
C29 C30 1.372(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C33 1.452(6) .
C31 C32 1.513(6) .
C31 C34 1.604(7) .
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 1.767(3) .
C35 C36 1.393(4) .
C35 C40 1.399(4) .
C36 O3 1.373(3) .
C36 C37 1.396(4) .
C37 C38 1.395(4) .
C37 S4 1.769(3) .
C38 C39 1.394(4) .
C38 H38 0.9500 .
C39 C40 1.393(4) .
C39 C48 1.530(4) .
C40 H40 0.9500 .
O3 C41 1.442(4) .
C41 C42 1.513(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.523(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.502(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N5 1.467(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N5 C47 1.354(5) .
N5 N6 1.354(4) .
N6 C45 1.329(5) .
C45 C46 1.384(5) .
C45 H45 0.9500 .
C46 C47 1.373(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.520(5) .
C48 C50 1.535(4) .
C48 C51 1.540(5) .
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 1.767(3) .
C52 C53 1.390(4) .
C52 C57 1.391(4) .
C53 O4 1.380(3) .
C53 C54 1.392(4) .
C54 C55 1.398(4) .
C55 C56 1.385(4) .
C55 H55 0.9500 .
C56 C57 1.399(4) .
C56 C65 1.529(4) .
C57 H57 0.9500 .
O4 C58 1.445(4) .
C58 C59 1.510(5) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.523(5) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.528(5) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 N7 1.457(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
N7 C64 1.345(5) .
N7 N8 1.354(4) .
N8 C62 1.329(5) .
N8 Ag1 2.451(3) 1_455
C62 C63 1.383(6) .
C62 H62 0.9500 .
C63 C64 1.375(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C68 1.473(7) .
C65 C67 1.497(6) .
C65 C66 1.578(7) .
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 .
C69 Cl2 1.706(6) .
C69 Cl1 1.757(7) .
C69 Cl3 1.795(8) .
C69 H69 1.0000 .
Sb1 F1 1.844(3) .
Sb1 F2 1.845(4) .
Sb1 F5 1.852(3) .
Sb1 F4 1.853(3) .
Sb1 F3 1.864(3) .
Sb1 F6 1.870(3) .
