#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/72/4337284.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_4337284
loop_
_publ_author_name
'Veronelli, Mattia'
'Kindermann, Nicole'
'Dechert, Sebastian'
'Meyer, Steffen'
'Meyer, Franc'
_publ_section_title
;
 Crowning of coinage metal pyrazolates: double-decker homo- and
 heteronuclear complexes with synergic emissive properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2333
_journal_page_last               2341
_journal_paper_doi               10.1021/ic5001792
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C58 H51 Ag6 F9 N6 O3 S7 2+, 2(C F3 O3 S -), C H2 Cl2'
_chemical_formula_sum            'C61 H53 Ag6 Cl2 F15 N6 O9 S9'
_chemical_formula_weight         2305.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.851(2)
_cell_angle_beta                 101.668(3)
_cell_angle_gamma                107.282(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9374(5)
_cell_length_b                   16.5649(6)
_cell_length_c                   18.5377(6)
_cell_measurement_reflns_used    36488
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      1.28
_cell_volume                     3764.0(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36488
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.052
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         14140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+1.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                11614
_reflns_number_total             14140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001792_si_002.cif
_cod_data_source_block           '[Ag2L]3(OTf)3-mv176b'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C122 H106 Ag12 Cl4 F30 N12 O18 S18'
_cod_original_formula_weight         4611.51
_cod_original_formula_moiety
'C116 H102 Ag12 F18 N12 O6 S14 4+, 4(C F3 O3 S -), 2(C H2 Cl2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3764.0(2)
_cod_database_code               4337284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.74848(2) 0.862488(18) 0.990833(16) 0.02708(7) Uani 1 1 d .
Ag2 Ag 0.868853(19) 0.963111(17) 0.887370(16) 0.02297(6) Uani 1 1 d .
Ag3 Ag 0.96984(2) 0.850461(18) 0.976179(16) 0.02559(6) Uani 1 1 d .
Ag4 Ag 0.55250(2) 0.82477(2) 0.721690(17) 0.03339(7) Uani 1 1 d .
Ag5 Ag 1.00187(2) 0.759564(19) 0.690777(17) 0.03534(8) Uani 1 1 d .
Ag6 Ag 0.75121(2) 0.60091(2) 0.90867(2) 0.04816(10) Uani 1 1 d .
S1 S 0.47025(7) 0.71747(6) 0.77303(6) 0.02819(19) Uani 1 1 d .
S2 S 0.66086(7) 0.93271(6) 0.68379(6) 0.02706(18) Uani 1 1 d .
S11 S 0.89335(7) 0.80528(6) 0.60959(6) 0.0307(2) Uani 1 1 d .
S12 S 1.09867(8) 0.67928(7) 0.73772(6) 0.0324(2) Uani 1 1 d .
S21 S 0.90718(7) 0.58679(7) 0.90277(6) 0.0340(2) Uani 1 1 d .
S22 S 0.59125(8) 0.60476(7) 0.91584(6) 0.0346(2) Uani 1 1 d .
N1 N 0.6831(2) 0.9230(2) 0.92940(17) 0.0246(6) Uani 1 1 d .
N2 N 0.7407(2) 0.97975(19) 0.90394(17) 0.0234(6) Uani 1 1 d .
N11 N 0.9939(2) 0.94197(19) 0.86562(17) 0.0227(6) Uani 1 1 d .
N12 N 1.0366(2) 0.8994(2) 0.90431(17) 0.0248(6) Uani 1 1 d .
N21 N 0.9046(2) 0.79862(19) 1.04757(18) 0.0277(7) Uani 1 1 d .
N22 N 0.8151(2) 0.8020(2) 1.05212(18) 0.0277(7) Uani 1 1 d .
F1 F 0.1085(2) 0.41982(18) 0.47974(15) 0.0569(7) Uani 1 1 d .
F2 F 0.4625(2) 0.87446(19) 0.34944(15) 0.0501(6) Uani 1 1 d .
F11 F 1.0645(2) 0.9217(2) 0.38839(17) 0.0522(7) Uani 1 1 d .
F12 F 0.8263(3) 0.26829(18) 0.55443(19) 0.0710(9) Uani 1 1 d .
F21 F 0.8243(3) 0.18514(19) 0.6850(2) 0.0721(9) Uani 1 1 d .
F22 F 0.3006(2) 0.2060(2) 0.67810(18) 0.0680(9) Uani 1 1 d .
C1 C 0.5941(3) 0.9916(3) 0.8837(2) 0.0285(8) Uani 1 1 d .
H1 H 0.5417 1.0103 0.8694 0.034 Uiso 1 1 calc R
C2 C 0.5936(3) 0.9292(2) 0.9162(2) 0.0263(7) Uani 1 1 d .
C3 C 0.6873(3) 1.0211(2) 0.8762(2) 0.0246(7) Uani 1 1 d .
C4 C 0.5093(3) 0.8654(3) 0.9281(2) 0.0316(8) Uani 1 1 d .
H4A H 0.4834 0.9056 0.9656 0.038 Uiso 1 1 calc R
H4B H 0.5356 0.8323 0.9558 0.038 Uiso 1 1 calc R
C5 C 0.4222(3) 0.7892(3) 0.8443(2) 0.0309(8) Uani 1 1 d .
H5A H 0.3914 0.8215 0.8186 0.037 Uiso 1 1 calc R
H5B H 0.3699 0.7467 0.8545 0.037 Uiso 1 1 calc R
C6 C 0.3584(3) 0.6294(2) 0.6848(2) 0.0281(8) Uani 1 1 d .
C7 C 0.3436(3) 0.5334(3) 0.6523(2) 0.0331(8) Uani 1 1 d .
H7 H 0.3911 0.5163 0.6783 0.040 Uiso 1 1 calc R
C8 C 0.2596(3) 0.4626(3) 0.5821(3) 0.0403(10) Uani 1 1 d .
H8 H 0.2490 0.3969 0.5592 0.048 Uiso 1 1 calc R
C9 C 0.1925(3) 0.4896(3) 0.5467(2) 0.0380(9) Uani 1 1 d .
C10 C 0.2051(3) 0.5837(3) 0.5770(2) 0.0383(9) Uani 1 1 d .
H10 H 0.1569 0.5998 0.5506 0.046 Uiso 1 1 calc R
C11 C 0.2889(3) 0.6543(3) 0.6463(2) 0.0323(8) Uani 1 1 d .
H11 H 0.2993 0.7200 0.6678 0.039 Uiso 1 1 calc R
C12 C 0.7293(3) 1.0855(2) 0.8417(2) 0.0299(8) Uani 1 1 d .
H12A H 0.7976 1.0903 0.8442 0.036 Uiso 1 1 calc R
H12B H 0.7353 1.1509 0.8773 0.036 Uiso 1 1 calc R
C13 C 0.6645(3) 1.0498(3) 0.7512(2) 0.0291(8) Uani 1 1 d .
H13A H 0.6931 1.0966 0.7324 0.035 Uiso 1 1 calc R
H13B H 0.5955 1.0435 0.7476 0.035 Uiso 1 1 calc R
C14 C 0.5977(3) 0.9146(3) 0.5823(2) 0.0279(8) Uani 1 1 d .
C15 C 0.6556(3) 0.9405(3) 0.5393(2) 0.0340(8) Uani 1 1 d .
H15 H 0.7269 0.9677 0.5639 0.041 Uiso 1 1 calc R
C16 C 0.6098(3) 0.9267(3) 0.4595(2) 0.0368(9) Uani 1 1 d .
H16 H 0.6484 0.9435 0.4285 0.044 Uiso 1 1 calc R
C17 C 0.5071(3) 0.8881(3) 0.4276(2) 0.0359(9) Uani 1 1 d .
C18 C 0.4474(3) 0.8631(3) 0.4694(2) 0.0376(9) Uani 1 1 d .
H18 H 0.3763 0.8375 0.4450 0.045 Uiso 1 1 calc R
C19 C 0.4934(3) 0.8762(3) 0.5480(2) 0.0336(8) Uani 1 1 d .
H19 H 0.4542 0.8591 0.5785 0.040 Uiso 1 1 calc R
C21 C 1.1149(3) 0.9200(2) 0.8185(2) 0.0268(7) Uani 1 1 d .
H21 H 1.1601 0.9204 0.7891 0.032 Uiso 1 1 calc R
C22 C 1.0402(3) 0.9540(2) 0.8134(2) 0.0242(7) Uani 1 1 d .
C23 C 1.1092(3) 0.8851(2) 0.8757(2) 0.0258(7) Uani 1 1 d .
C24 C 1.0048(3) 0.9902(2) 0.7558(2) 0.0272(7) Uani 1 1 d .
H24A H 1.0543 1.0031 0.7289 0.033 Uiso 1 1 calc R
H24B H 1.0016 1.0520 0.7892 0.033 Uiso 1 1 calc R
C25 C 0.9017(3) 0.9195(3) 0.6877(2) 0.0304(8) Uani 1 1 d .
H25A H 0.8792 0.9522 0.6577 0.037 Uiso 1 1 calc R
H25B H 0.8537 0.9048 0.7154 0.037 Uiso 1 1 calc R
C26 C 0.9486(3) 0.8409(2) 0.5440(2) 0.0266(7) Uani 1 1 d .
C27 C 1.0487(3) 0.8632(3) 0.5550(2) 0.0318(8) Uani 1 1 d .
H27 H 1.0906 0.8598 0.5988 0.038 Uiso 1 1 calc R
C28 C 1.0886(3) 0.8906(3) 0.5023(3) 0.0369(9) Uani 1 1 d .
H28 H 1.1575 0.9063 0.5094 0.044 Uiso 1 1 calc R
C29 C 1.0254(3) 0.8941(3) 0.4397(2) 0.0353(9) Uani 1 1 d .
C30 C 0.9264(3) 0.8714(3) 0.4265(2) 0.0379(9) Uani 1 1 d .
H30 H 0.8851 0.8742 0.3821 0.046 Uiso 1 1 calc R
C31 C 0.8867(3) 0.8440(3) 0.4788(2) 0.0332(8) Uani 1 1 d .
H31 H 0.8174 0.8273 0.4703 0.040 Uiso 1 1 calc R
C32 C 1.1629(3) 0.8305(3) 0.8985(2) 0.0351(9) Uani 1 1 d .
H32A H 1.1763 0.8489 0.9585 0.042 Uiso 1 1 calc R
H32B H 1.2285 0.8490 0.8912 0.042 Uiso 1 1 calc R
C33 C 1.1036(3) 0.7211(3) 0.8458(2) 0.0334(8) Uani 1 1 d .
H33A H 1.0344 0.7030 0.8462 0.040 Uiso 1 1 calc R
H33B H 1.1358 0.6892 0.8709 0.040 Uiso 1 1 calc R
C34 C 1.0151(3) 0.5548(3) 0.6884(2) 0.0350(9) Uani 1 1 d .
C35 C 1.0555(4) 0.4872(3) 0.6662(3) 0.0432(10) Uani 1 1 d .
H35 H 1.1263 0.5075 0.6830 0.052 Uiso 1 1 calc R
C36 C 0.9917(4) 0.3898(3) 0.6193(3) 0.0527(12) Uani 1 1 d .
H36 H 1.0177 0.3426 0.6018 0.063 Uiso 1 1 calc R
C37 C 0.8895(4) 0.3633(3) 0.5988(3) 0.0484(12) Uani 1 1 d .
C38 C 0.8485(4) 0.4283(3) 0.6229(3) 0.0449(11) Uani 1 1 d .
H38 H 0.7780 0.4074 0.6097 0.054 Uiso 1 1 calc R
C39 C 0.9126(3) 0.5256(3) 0.6673(3) 0.0393(9) Uani 1 1 d .
H39 H 0.8856 0.5723 0.6833 0.047 Uiso 1 1 calc R
C41 C 0.8434(3) 0.7051(3) 1.1013(2) 0.0373(9) Uani 1 1 d .
H41 H 0.8362 0.6629 1.1248 0.045 Uiso 1 1 calc R
C42 C 0.9218(3) 0.7399(2) 1.0772(2) 0.0331(9) Uani 1 1 d .
C43 C 0.7769(3) 0.7449(3) 1.0840(2) 0.0340(9) Uani 1 1 d .
C44 C 1.0078(3) 0.7133(3) 1.0705(3) 0.0386(10) Uani 1 1 d .
H44A H 1.0481 0.7260 1.1262 0.046 Uiso 1 1 calc R
H44B H 1.0515 0.7542 1.0532 0.046 Uiso 1 1 calc R
C45 C 0.9728(3) 0.6073(3) 1.0072(3) 0.0374(9) Uani 1 1 d .
H45A H 0.9271 0.5657 1.0228 0.045 Uiso 1 1 calc R
H45B H 1.0314 0.5911 1.0072 0.045 Uiso 1 1 calc R
C46 C 0.8820(3) 0.4644(3) 0.8392(3) 0.0350(9) Uani 1 1 d .
C47 C 0.7870(4) 0.3924(3) 0.8068(3) 0.0515(12) Uani 1 1 d .
H47 H 0.7342 0.4078 0.8204 0.062 Uiso 1 1 calc R
C48 C 0.7674(4) 0.2980(3) 0.7548(3) 0.0583(13) Uani 1 1 d .
H48 H 0.7018 0.2482 0.7327 0.070 Uiso 1 1 calc R
C49 C 0.8435(4) 0.2782(3) 0.7364(3) 0.0500(12) Uani 1 1 d .
C50 C 0.9402(4) 0.3475(3) 0.7684(3) 0.0459(11) Uani 1 1 d .
H50 H 0.9927 0.3307 0.7556 0.055 Uiso 1 1 calc R
C51 C 0.9590(3) 0.4422(3) 0.8197(3) 0.0382(9) Uani 1 1 d .
H51 H 1.0246 0.4917 0.8414 0.046 Uiso 1 1 calc R
C52 C 0.6735(3) 0.7236(3) 1.0860(3) 0.0387(9) Uani 1 1 d .
H52A H 0.6499 0.7692 1.0754 0.046 Uiso 1 1 calc R
H52B H 0.6754 0.7334 1.1426 0.046 Uiso 1 1 calc R
C53 C 0.5994(3) 0.6205(3) 1.0207(2) 0.0349(9) Uani 1 1 d .
H53A H 0.5324 0.6080 1.0253 0.042 Uiso 1 1 calc R
H53B H 0.6226 0.5742 1.0305 0.042 Uiso 1 1 calc R
C54 C 0.5017(3) 0.4832(3) 0.8483(2) 0.0343(8) Uani 1 1 d .
C55 C 0.5310(3) 0.4075(3) 0.8296(3) 0.0412(10) Uani 1 1 d .
H55 H 0.5986 0.4203 0.8566 0.049 Uiso 1 1 calc R
C56 C 0.4631(3) 0.3140(3) 0.7722(3) 0.0471(11) Uani 1 1 d .
H56 H 0.4831 0.2623 0.7593 0.056 Uiso 1 1 calc R
C57 C 0.3675(3) 0.2984(3) 0.7350(3) 0.0461(11) Uani 1 1 d .
C58 C 0.3342(3) 0.3689(4) 0.7530(3) 0.0507(12) Uani 1 1 d .
H58 H 0.2657 0.3540 0.7264 0.061 Uiso 1 1 calc R
C59 C 0.4018(3) 0.4639(4) 0.8114(3) 0.0462(11) Uani 1 1 d .
H59 H 0.3798 0.5143 0.8255 0.055 Uiso 1 1 calc R
S31 S 0.76603(7) 0.71086(6) 0.75953(5) 0.02622(18) Uani 1 1 d .
O31 O 0.7673(2) 0.7297(2) 0.84224(18) 0.0442(7) Uani 1 1 d .
O32 O 0.7247(2) 0.76283(19) 0.72677(18) 0.0407(7) Uani 1 1 d .
O33 O 0.8571(2) 0.7084(2) 0.7473(2) 0.0443(7) Uani 1 1 d .
C61 C 0.6762(3) 0.5864(3) 0.6936(3) 0.0446(11) Uani 1 1 d .
F31 F 0.7025(2) 0.52737(16) 0.71681(18) 0.0518(7) Uani 1 1 d .
F32 F 0.5861(2) 0.5750(2) 0.6971(3) 0.1117(18) Uani 1 1 d .
F33 F 0.6710(3) 0.5566(2) 0.61498(18) 0.0888(13) Uani 1 1 d .
S41 S 0.32199(6) 0.91482(6) 0.68634(6) 0.02621(18) Uani 1 1 d .
O41 O 0.40982(19) 0.8985(2) 0.71097(17) 0.0352(6) Uani 1 1 d .
O42 O 0.3065(2) 0.9272(2) 0.61284(18) 0.0402(7) Uani 1 1 d .
O43 O 0.23368(19) 0.85418(17) 0.69050(17) 0.0323(6) Uani 1 1 d .
C71 C 0.3524(3) 1.0343(3) 0.7706(3) 0.0403(10) Uani 1 1 d .
F41 F 0.4345(2) 1.09974(18) 0.7763(2) 0.0678(9) Uani 1 1 d .
F42 F 0.2779(2) 1.06068(18) 0.75771(19) 0.0563(7) Uani 1 1 d .
F43 F 0.3696(2) 1.0363(2) 0.84494(15) 0.0563(7) Uani 1 1 d .
S51 S 0.73857(9) 0.40601(8) 1.03888(9) 0.0579(3) Uani 1 1 d .
O51 O 0.7030(4) 0.4623(3) 1.0096(3) 0.1045(19) Uani 1 1 d .
O52 O 0.7427(5) 0.4228(4) 1.1217(3) 0.122(2) Uani 1 1 d .
O53 O 0.8230(3) 0.3932(4) 1.0206(4) 0.0991(16) Uani 1 1 d .
C81 C 0.6408(3) 0.2866(3) 0.9738(4) 0.0494(12) Uani 1 1 d .
F51 F 0.6282(3) 0.2588(2) 0.8926(2) 0.0783(10) Uani 1 1 d .
F52 F 0.6614(3) 0.2230(2) 0.9918(2) 0.0753(10) Uani 1 1 d .
F53 F 0.5537(3) 0.2820(3) 0.9802(4) 0.1114(16) Uani 1 1 d .
C91 C 0.5839(4) 0.6531(4) 0.5158(3) 0.0591(13) Uani 1 1 d .
H91A H 0.6444 0.7055 0.5646 0.071 Uiso 1 1 calc R
H91B H 0.5915 0.5920 0.5016 0.071 Uiso 1 1 calc R
Cl1 Cl 0.57723(11) 0.67538(9) 0.43051(8) 0.0541(3) Uani 1 1 d .
Cl2 Cl 0.47786(10) 0.64538(8) 0.54408(7) 0.0592(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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N1 Ag1 N22 179.51(13) .
N2 Ag2 N11 177.62(11) .
N2 Ag2 Ag3 101.56(7) 2_777
N11 Ag2 Ag3 80.66(7) 2_777
N12 Ag3 N21 178.41(11) .
N12 Ag3 Ag2 80.84(8) 2_777
N21 Ag3 Ag2 99.63(8) 2_777
S2 Ag4 S1 170.37(3) .
S11 Ag5 S12 165.79(3) .
S11 Ag5 C21 101.51(9) .
S12 Ag5 C21 91.58(9) .
S21 Ag6 S22 175.88(4) .
C6 S1 C5 102.44(17) .
C6 S1 Ag4 103.15(12) .
C5 S1 Ag4 103.11(13) .
C14 S2 C13 100.83(16) .
C14 S2 Ag4 111.52(13) .
C13 S2 Ag4 102.53(13) .
C26 S11 C25 101.92(17) .
C26 S11 Ag5 111.21(12) .
C25 S11 Ag5 104.46(12) .
C34 S12 C33 102.08(19) .
C34 S12 Ag5 106.32(14) .
C33 S12 Ag5 100.99(12) .
C46 S21 C45 101.55(19) .
C46 S21 Ag6 109.76(14) .
C45 S21 Ag6 104.66(15) .
C54 S22 C53 103.10(18) .
C54 S22 Ag6 104.16(14) .
C53 S22 Ag6 103.47(14) .
C2 N1 N2 107.9(3) .
C2 N1 Ag1 132.8(2) .
N2 N1 Ag1 118.7(2) .
C3 N2 N1 108.2(3) .
C3 N2 Ag2 131.1(2) .
N1 N2 Ag2 118.7(2) .
C22 N11 N12 108.4(3) .
C22 N11 Ag2 132.7(2) .
N12 N11 Ag2 118.6(2) .
C23 N12 N11 108.4(3) .
C23 N12 Ag3 131.5(2) .
N11 N12 Ag3 119.2(2) .
C42 N21 N22 108.1(3) .
C42 N21 Ag3 130.4(3) .
N22 N21 Ag3 119.7(2) .
C43 N22 N21 108.3(3) .
C43 N22 Ag1 130.6(3) .
N21 N22 Ag1 119.6(2) .
C2 C1 C3 105.5(3) .
N1 C2 C1 109.1(3) .
N1 C2 C4 120.4(3) .
C1 C2 C4 130.1(3) .
N2 C3 C1 109.3(3) .
N2 C3 C12 120.9(3) .
C1 C3 C12 129.8(3) .
C2 C4 C5 112.3(3) .
C4 C5 S1 109.5(3) .
C7 C6 C11 119.8(3) .
C7 C6 S1 117.9(3) .
C11 C6 S1 122.2(3) .
C8 C7 C6 120.1(4) .
C9 C8 C7 118.4(4) .
F1 C9 C8 118.3(4) .
F1 C9 C10 118.8(4) .
C8 C9 C10 122.9(4) .
C9 C10 C11 118.9(4) .
C10 C11 C6 119.9(3) .
C3 C12 C13 112.9(3) .
C12 C13 S2 109.2(2) .
C15 C14 C19 121.0(3) .
C15 C14 S2 117.8(3) .
C19 C14 S2 121.2(3) .
C14 C15 C16 120.0(4) .
C17 C16 C15 117.4(4) .
F2 C17 C16 117.2(4) .
F2 C17 C18 118.8(4) .
C16 C17 C18 124.0(4) .
C17 C18 C19 118.2(4) .
C18 C19 C14 119.5(4) .
C22 C21 C23 105.6(3) .
C22 C21 Ag5 92.2(2) .
C23 C21 Ag5 95.0(2) .
N11 C22 C21 108.9(3) .
N11 C22 C24 121.5(3) .
C21 C22 C24 129.3(3) .
N12 C23 C21 108.7(3) .
N12 C23 C32 121.7(3) .
C21 C23 C32 129.3(3) .
C22 C24 C25 113.0(3) .
C24 C25 S11 116.8(3) .
C27 C26 C31 119.9(4) .
C27 C26 S11 122.3(3) .
C31 C26 S11 117.8(3) .
C26 C27 C28 120.3(3) .
C29 C28 C27 117.9(4) .
C30 C29 F11 118.7(4) .
C30 C29 C28 123.2(4) .
F11 C29 C28 118.1(4) .
C29 C30 C31 118.8(4) .
C30 C31 C26 119.8(4) .
C23 C32 C33 113.2(3) .
C32 C33 S12 111.2(3) .
C39 C34 C35 120.4(4) .
C39 C34 S12 121.4(3) .
C35 C34 S12 118.1(3) .
C36 C35 C34 119.6(4) .
C37 C36 C35 118.4(4) .
F12 C37 C38 117.9(5) .
F12 C37 C36 119.1(4) .
C38 C37 C36 123.0(4) .
C37 C38 C39 118.2(5) .
C34 C39 C38 120.3(4) .
C42 C41 C43 105.9(3) .
N21 C42 C41 109.1(4) .
N21 C42 C44 119.9(4) .
C41 C42 C44 130.5(3) .
N22 C43 C41 108.6(4) .
N22 C43 C52 120.7(4) .
C41 C43 C52 130.2(4) .
C42 C44 C45 112.1(3) .
C44 C45 S21 108.9(3) .
C47 C46 C51 119.7(4) .
C47 C46 S21 121.4(3) .
C51 C46 S21 118.9(3) .
C46 C47 C48 120.9(4) .
C49 C48 C47 118.3(5) .
C48 C49 F21 118.4(5) .
C48 C49 C50 123.0(4) .
F21 C49 C50 118.6(5) .
C49 C50 C51 118.3(4) .
C46 C51 C50 119.7(4) .
C43 C52 C53 112.1(3) .
C52 C53 S22 109.0(3) .
C59 C54 C55 119.5(4) .
C59 C54 S22 119.6(3) .
C55 C54 S22 120.9(3) .
C56 C55 C54 120.9(4) .
C57 C56 C55 118.1(4) .
C56 C57 C58 123.4(4) .
C56 C57 F22 118.0(4) .
C58 C57 F22 118.6(4) .
C57 C58 C59 119.3(4) .
C54 C59 C58 118.8(4) .
O33 S31 O32 115.56(19) .
O33 S31 O31 113.8(2) .
O32 S31 O31 114.87(18) .
O33 S31 C61 102.75(19) .
O32 S31 C61 104.14(19) .
O31 S31 C61 103.6(2) .
F32 C61 F33 109.7(4) .
F32 C61 F31 107.0(4) .
F33 C61 F31 106.1(3) .
F32 C61 S31 111.1(3) .
F33 C61 S31 110.6(3) .
F31 C61 S31 112.1(3) .
O41 S41 O43 114.27(17) .
O41 S41 O42 115.08(17) .
O43 S41 O42 115.54(17) .
O41 S41 C71 103.31(18) .
O43 S41 C71 103.11(18) .
O42 S41 C71 103.1(2) .
F42 C71 F41 108.4(4) .
F42 C71 F43 107.5(4) .
F41 C71 F43 107.3(4) .
F42 C71 S41 111.2(3) .
F41 C71 S41 110.9(3) .
F43 C71 S41 111.4(3) .
O51 S51 O53 116.0(4) .
O51 S51 O52 116.4(3) .
O53 S51 O52 113.9(3) .
O51 S51 C81 103.4(2) .
O53 S51 C81 101.7(3) .
O52 S51 C81 102.5(3) .
F53 C81 F52 108.3(4) .
F53 C81 F51 106.3(5) .
F52 C81 F51 107.8(4) .
F53 C81 S51 112.0(4) .
F52 C81 S51 112.2(4) .
F51 C81 S51 110.1(3) .
Cl1 C91 Cl2 113.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.068(3) .
Ag1 N22 2.076(3) .
Ag2 N2 2.079(3) .
Ag2 N11 2.087(3) .
Ag2 Ag3 2.9644(4) 2_777
Ag3 N12 2.079(3) .
Ag3 N21 2.084(3) .
Ag3 Ag2 2.9644(4) 2_777
Ag4 S2 2.4550(10) .
Ag4 S1 2.4624(10) .
Ag5 S11 2.4686(10) .
Ag5 S12 2.4797(10) .
Ag5 C21 2.519(3) .
Ag6 S21 2.4294(11) .
Ag6 S22 2.4378(11) .
S1 C6 1.786(4) .
S1 C5 1.828(4) .
S2 C14 1.788(4) .
S2 C13 1.831(4) .
S11 C26 1.783(4) .
S11 C25 1.831(4) .
S12 C34 1.786(4) .
S12 C33 1.825(4) .
S21 C46 1.775(4) .
S21 C45 1.829(4) .
S22 C54 1.782(4) .
S22 C53 1.830(4) .
N1 C2 1.351(5) .
N1 N2 1.369(4) .
N2 C3 1.342(4) .
N11 C22 1.339(5) .
N11 N12 1.376(4) .
N12 C23 1.342(5) .
N21 C42 1.350(5) .
N21 N22 1.372(4) .
N22 C43 1.349(5) .
F1 C9 1.358(5) .
F2 C17 1.364(4) .
F11 C29 1.363(5) .
F12 C37 1.358(5) .
F21 C49 1.361(5) .
F22 C57 1.365(5) .
C1 C2 1.383(5) .
C1 C3 1.387(5) .
C2 C4 1.502(5) .
C3 C12 1.495(5) .
C4 C5 1.544(5) .
C6 C7 1.390(5) .
C6 C11 1.393(5) .
C7 C8 1.387(6) .
C8 C9 1.367(6) .
C9 C10 1.371(6) .
C10 C11 1.379(5) .
C12 C13 1.527(5) .
C14 C15 1.376(6) .
C14 C19 1.389(5) .
C15 C16 1.394(6) .
C16 C17 1.368(6) .
C17 C18 1.369(6) .
C18 C19 1.380(5) .
C21 C22 1.394(5) .
C21 C23 1.397(5) .
C22 C24 1.497(5) .
C23 C32 1.494(5) .
C24 C25 1.527(5) .
C26 C27 1.380(5) .
C26 C31 1.394(5) .
C27 C28 1.390(6) .
C28 C29 1.373(6) .
C29 C30 1.357(6) .
C30 C31 1.383(6) .
C32 C33 1.531(5) .
C34 C39 1.380(6) .
C34 C35 1.390(5) .
C35 C36 1.389(7) .
C36 C37 1.379(7) .
C37 C38 1.364(6) .
C38 C39 1.388(6) .
C41 C42 1.382(6) .
C41 C43 1.395(6) .
C42 C44 1.490(6) .
C43 C52 1.490(6) .
C44 C45 1.529(5) .
C46 C47 1.375(6) .
C46 C51 1.380(6) .
C47 C48 1.379(6) .
C48 C49 1.345(7) .
C49 C50 1.376(7) .
C50 C51 1.385(6) .
C52 C53 1.529(6) .
C54 C59 1.389(6) .
C54 C55 1.390(6) .
C55 C56 1.382(6) .
C56 C57 1.351(6) .
C57 C58 1.353(7) .
C58 C59 1.400(7) .
S31 O33 1.433(3) .
S31 O32 1.436(3) .
S31 O31 1.436(3) .
S31 C61 1.812(4) .
C61 F32 1.321(6) .
C61 F33 1.321(6) .
C61 F31 1.334(5) .
S41 O41 1.438(3) .
S41 O43 1.438(3) .
S41 O42 1.439(3) .
S41 C71 1.828(4) .
C71 F42 1.322(5) .
C71 F41 1.327(5) .
C71 F43 1.336(5) .
S51 O51 1.420(4) .
S51 O53 1.423(5) .
S51 O52 1.435(6) .
S51 C81 1.794(5) .
C81 F53 1.314(5) .
C81 F52 1.319(5) .
C81 F51 1.345(6) .
C91 Cl1 1.748(5) .
C91 Cl2 1.751(5) .
