#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118158.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_7118158
loop_
_publ_author_name
'Valerie H. L. Wong'
'Andrew J. P. White'
'T. S. Andy Hor'
'King Kuok (Mimi) Hii'
_publ_section_title
;
 Structure and bonding of [(SIPr)AgX] (X = Cl, Br, I and OTf
;
_journal_name_full               Chem.Commun.
_journal_page_first              17752
_journal_paper_doi               10.1039/C5cc07977B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C54 H76 Ag2 Cl N4, C F3 O3 S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C56.5 H79 Ag2 Cl4 F3 N4 O3 S'
_chemical_formula_weight         1308.83
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.277(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2292(6)
_cell_length_b                   16.3318(4)
_cell_length_c                   20.2255(7)
_cell_measurement_reflns_used    6876
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.8710
_cell_measurement_theta_min      2.7190
_cell_volume                     6226.6(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21593
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.495
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+9.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9549
_reflns_number_total             12428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07977b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        6226.6(3)
_cod_original_formula_sum        'C56.50 H79 Ag2 Cl4 F3 N4 O3 S'
_cod_database_code               7118158
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42746(2) 0.25628(2) 0.68638(2) 0.02975(8) Uani 1 1 d . . . . .
Ag2 Ag 0.23669(2) 0.27396(2) 0.70958(2) 0.03172(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36174(5) 0.27579(6) 0.76003(5) 0.0410(2) Uani 1 1 d . . . . .
C1 C 0.48899(17) 0.24834(18) 0.62372(17) 0.0235(7) Uani 1 1 d . . . . .
N2 N 0.51365(15) 0.18195(15) 0.60244(14) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.5533(2) 0.2012(2) 0.55580(19) 0.0334(8) Uani 1 1 d . . . . .
H3A H 0.5286 0.1797 0.5073 0.040 Uiso 1 1 calc R U . . .
H3B H 0.6019 0.1785 0.5750 0.040 Uiso 1 1 calc R U . . .
C4 C 0.55442(19) 0.2954(2) 0.55617(19) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.6031 0.3168 0.5798 0.037 Uiso 1 1 calc R U . . .
H4B H 0.5341 0.3179 0.5075 0.037 Uiso 1 1 calc R U . . .
N5 N 0.50891(14) 0.31425(15) 0.59771(14) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.50691(18) 0.09938(19) 0.62461(18) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.56166(19) 0.0682(2) 0.68416(19) 0.0320(8) Uani 1 1 d . . . . .
C8 C 0.5537(2) -0.0121(2) 0.7042(2) 0.0420(10) Uani 1 1 d . . . . .
H8A H 0.5898 -0.0355 0.7442 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4949(3) -0.0578(2) 0.6675(2) 0.0492(11) Uani 1 1 d . . . . .
H9A H 0.4907 -0.1122 0.6822 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4421(2) -0.0256(2) 0.6097(2) 0.0459(10) Uani 1 1 d . . . . .
H10A H 0.4015 -0.0579 0.5852 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4468(2) 0.0540(2) 0.5860(2) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.62590(19) 0.1181(2) 0.72728(19) 0.0363(9) Uani 1 1 d . . . . .
H12A H 0.6239 0.1714 0.7022 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.1368(3) 0.8010(2) 0.0597(13) Uani 1 1 d . . . . .
H13A H 0.5805 0.1643 0.7963 0.090 Uiso 1 1 calc R U . . .
H13B H 0.6651 0.1726 0.8265 0.090 Uiso 1 1 calc R U . . .
H13C H 0.6290 0.0856 0.8274 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6950(2) 0.0755(3) 0.7336(3) 0.0605(13) Uani 1 1 d . . . . .
H14A H 0.6953 0.0642 0.6861 0.091 Uiso 1 1 calc R U . . .
H14B H 0.6990 0.0238 0.7595 0.091 Uiso 1 1 calc R U . . .
H14C H 0.7352 0.1109 0.7594 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3870(2) 0.0872(2) 0.5221(2) 0.0402(9) Uani 1 1 d . . . . .
H15A H 0.4034 0.1401 0.5083 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3690(3) 0.0294(3) 0.4588(2) 0.0589(12) Uani 1 1 d . . . . .
H16A H 0.4116 0.0193 0.4477 0.088 Uiso 1 1 calc R U . . .
H16B H 0.3323 0.0542 0.4176 0.088 Uiso 1 1 calc R U . . .
H16C H 0.3515 -0.0226 0.4703 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3219(2) 0.1055(3) 0.5407(3) 0.0642(13) Uani 1 1 d . . . . .
H17A H 0.3351 0.1428 0.5814 0.096 Uiso 1 1 calc R U . . .
H17B H 0.3036 0.0543 0.5527 0.096 Uiso 1 1 calc R U . . .
H17C H 0.2853 0.1310 0.4999 0.096 Uiso 1 1 calc R U . . .
C18 C 0.49711(18) 0.39697(18) 0.61552(18) 0.0267(7) Uani 1 1 d . . . . .
C19 C 0.43965(18) 0.44073(19) 0.56820(18) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.42952(19) 0.5208(2) 0.58678(19) 0.0314(8) Uani 1 1 d . . . . .
H20A H 0.3915 0.5525 0.5557 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4740(2) 0.5545(2) 0.6496(2) 0.0354(9) Uani 1 1 d . . . . .
H21A H 0.4658 0.6088 0.6617 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5302(2) 0.5107(2) 0.6953(2) 0.0337(8) Uani 1 1 d . . . . .
H22A H 0.5605 0.5353 0.7381 0.040 Uiso 1 1 calc R U . . .
C23 C 0.54344(18) 0.4302(2) 0.67931(19) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.38767(18) 0.4035(2) 0.50062(19) 0.0313(8) Uani 1 1 d . . . . .
H24A H 0.4068 0.3491 0.4937 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3791(2) 0.4557(3) 0.4357(2) 0.0501(11) Uani 1 1 d . . . . .
H25A H 0.4255 0.4643 0.4320 0.075 Uiso 1 1 calc R U . . .
H25B H 0.3585 0.5087 0.4403 0.075 Uiso 1 1 calc R U . . .
H25C H 0.3476 0.4277 0.3930 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3161(2) 0.3890(3) 0.5079(2) 0.0585(13) Uani 1 1 d . . . . .
H26A H 0.3229 0.3551 0.5499 0.088 Uiso 1 1 calc R U . . .
H26B H 0.2843 0.3608 0.4655 0.088 Uiso 1 1 calc R U . . .
H26C H 0.2953 0.4417 0.5131 0.088 Uiso 1 1 calc R U . . .
C27 C 0.60673(19) 0.3837(2) 0.73018(19) 0.0336(8) Uani 1 1 d . . . . .
H27A H 0.6090 0.3294 0.7082 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5974(2) 0.3678(3) 0.8007(2) 0.0518(11) Uani 1 1 d . . . . .
H28A H 0.6387 0.3379 0.8325 0.078 Uiso 1 1 calc R U . . .
H28B H 0.5544 0.3353 0.7923 0.078 Uiso 1 1 calc R U . . .
H28C H 0.5931 0.4201 0.8225 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6762(2) 0.4287(3) 0.7414(2) 0.0529(11) Uani 1 1 d . . . . .
H29A H 0.6808 0.4381 0.6954 0.079 Uiso 1 1 calc R U . . .
H29B H 0.7161 0.3954 0.7714 0.079 Uiso 1 1 calc R U . . .
H29C H 0.6762 0.4813 0.7646 0.079 Uiso 1 1 calc R U . . .
C31 C 0.12720(18) 0.2729(2) 0.68479(17) 0.0269(7) Uani 1 1 d . . . . .
N32 N 0.07898(15) 0.32550(17) 0.64580(15) 0.0295(6) Uani 1 1 d . . . . .
C33 C 0.00628(18) 0.3034(2) 0.6409(2) 0.0368(9) Uani 1 1 d . . . . .
H33A H -0.0219 0.2807 0.5937 0.044 Uiso 1 1 calc R U . . .
H33B H -0.0189 0.3511 0.6507 0.044 Uiso 1 1 calc R U . . .
C34 C 0.02122(19) 0.2384(2) 0.6990(2) 0.0381(9) Uani 1 1 d . . . . .
H34A H 0.0142 0.2605 0.7415 0.046 Uiso 1 1 calc R U . . .
H34B H -0.0093 0.1897 0.6818 0.046 Uiso 1 1 calc R U . . .
N35 N 0.09638(15) 0.21898(18) 0.71380(15) 0.0317(7) Uani 1 1 d . . . . .
C36 C 0.09122(18) 0.3877(2) 0.60160(19) 0.0312(8) Uani 1 1 d . . . . .
C37 C 0.09657(19) 0.4688(2) 0.6253(2) 0.0346(8) Uani 1 1 d . . . . .
C38 C 0.1071(2) 0.5293(2) 0.5814(2) 0.0443(10) Uani 1 1 d . . . . .
H38A H 0.1110 0.5850 0.5959 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1117(2) 0.5089(3) 0.5169(2) 0.0472(10) Uani 1 1 d . . . . .
H39A H 0.1182 0.5507 0.4872 0.057 Uiso 1 1 calc R U . . .
C40 C 0.1070(2) 0.4285(3) 0.4955(2) 0.0444(10) Uani 1 1 d . . . . .
H40A H 0.1114 0.4157 0.4515 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0960(2) 0.3656(2) 0.53667(19) 0.0363(8) Uani 1 1 d . . . . .
C42 C 0.0950(2) 0.4900(2) 0.6982(2) 0.0395(9) Uani 1 1 d . . . . .
H42A H 0.0727 0.4428 0.7139 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1695(3) 0.5002(4) 0.7523(2) 0.0751(17) Uani 1 1 d . . . . .
H43A H 0.1671 0.5139 0.7986 0.113 Uiso 1 1 calc R U . . .
H43B H 0.1937 0.5443 0.7372 0.113 Uiso 1 1 calc R U . . .
H43C H 0.1958 0.4490 0.7561 0.113 Uiso 1 1 calc R U . . .
C44 C 0.0506(3) 0.5653(3) 0.6970(3) 0.0610(13) Uani 1 1 d . . . . .
H44A H 0.0512 0.5761 0.7449 0.091 Uiso 1 1 calc R U . . .
H44B H 0.0017 0.5560 0.6647 0.091 Uiso 1 1 calc R U . . .
H44C H 0.0703 0.6126 0.6806 0.091 Uiso 1 1 calc R U . . .
C45 C 0.0896(2) 0.2773(2) 0.5112(2) 0.0416(9) Uani 1 1 d . . . . .
H45A H 0.0811 0.2424 0.5480 0.050 Uiso 1 1 calc R U . . .
C46 C 0.0269(3) 0.2651(3) 0.4413(2) 0.0601(13) Uani 1 1 d . . . . .
H46A H 0.0247 0.2076 0.4267 0.090 Uiso 1 1 calc R U . . .
H46B H 0.0332 0.3000 0.4045 0.090 Uiso 1 1 calc R U . . .
H46C H -0.0172 0.2800 0.4478 0.090 Uiso 1 1 calc R U . . .
C47 C 0.1585(3) 0.2480(3) 0.5035(3) 0.0607(13) Uani 1 1 d . . . . .
H47A H 0.1529 0.1911 0.4870 0.091 Uiso 1 1 calc R U . . .
H47B H 0.1975 0.2515 0.5496 0.091 Uiso 1 1 calc R U . . .
H47C H 0.1691 0.2826 0.4691 0.091 Uiso 1 1 calc R U . . .
C48 C 0.13430(18) 0.1539(2) 0.76097(19) 0.0330(8) Uani 1 1 d . . . . .
C49 C 0.1299(2) 0.0755(2) 0.7323(2) 0.0384(9) Uani 1 1 d . . . . .
C50 C 0.1672(2) 0.0134(2) 0.7781(2) 0.0457(10) Uani 1 1 d . . . . .
H50A H 0.1652 -0.0409 0.7607 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2066(2) 0.0298(3) 0.8478(2) 0.0459(10) Uani 1 1 d . . . . .
H51A H 0.2319 -0.0132 0.8780 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2101(2) 0.1078(2) 0.8746(2) 0.0416(9) Uani 1 1 d . . . . .
H52A H 0.2383 0.1181 0.9229 0.050 Uiso 1 1 calc R U . . .
C53 C 0.17277(19) 0.1718(2) 0.8319(2) 0.0344(8) Uani 1 1 d . . . . .
C54 C 0.0904(2) 0.0583(2) 0.6541(2) 0.0467(10) Uani 1 1 d . . . . .
H54A H 0.0583 0.1059 0.6341 0.056 Uiso 1 1 calc R U . . .
C55 C 0.0440(3) -0.0179(3) 0.6416(3) 0.0798(17) Uani 1 1 d . . . . .
H55A H 0.0116 -0.0128 0.6676 0.120 Uiso 1 1 calc R U . . .
H55B H 0.0740 -0.0663 0.6584 0.120 Uiso 1 1 calc R U . . .
H55C H 0.0163 -0.0236 0.5908 0.120 Uiso 1 1 calc R U . . .
C56 C 0.1416(3) 0.0538(4) 0.6152(3) 0.0741(15) Uani 1 1 d . . . . .
H56A H 0.1707 0.1036 0.6248 0.111 Uiso 1 1 calc R U . . .
H56B H 0.1150 0.0492 0.5641 0.111 Uiso 1 1 calc R U . . .
H56C H 0.1724 0.0059 0.6316 0.111 Uiso 1 1 calc R U . . .
C57 C 0.1746(2) 0.2563(2) 0.8633(2) 0.0420(9) Uani 1 1 d . . . . .
H57A H 0.1463 0.2939 0.8243 0.050 Uiso 1 1 calc R U . . .
C58 C 0.2498(3) 0.2908(3) 0.8956(2) 0.0618(13) Uani 1 1 d . . . . .
H58A H 0.2717 0.2911 0.8596 0.093 Uiso 1 1 calc R U . . .
H58B H 0.2780 0.2565 0.9357 0.093 Uiso 1 1 calc R U . . .
H58C H 0.2479 0.3468 0.9122 0.093 Uiso 1 1 calc R U . . .
C59 C 0.1401(2) 0.2556(2) 0.9195(2) 0.0480(10) Uani 1 1 d . . . . .
H59A H 0.0921 0.2330 0.8988 0.072 Uiso 1 1 calc R U . . .
H59B H 0.1378 0.3117 0.9358 0.072 Uiso 1 1 calc R U . . .
H59C H 0.1685 0.2217 0.9598 0.072 Uiso 1 1 calc R U . . .
S60 S 0.20120(10) 0.67229(16) 0.38759(11) 0.0498(5) Uani 0.700(4) 1 d D U P A 1
O61 O 0.2675(3) 0.6311(3) 0.4290(3) 0.0720(15) Uani 0.700(4) 1 d D . P A 1
O62 O 0.1575(3) 0.6319(4) 0.3268(3) 0.0831(18) Uani 0.700(4) 1 d D U P A 1
O63 O 0.1659(3) 0.6950(3) 0.4351(2) 0.0674(15) Uani 0.700(4) 1 d D . P A 1
C60 C 0.2279(2) 0.7613(3) 0.3598(2) 0.0334(12) Uani 0.700(4) 1 d D . P A 1
F61 F 0.1724(3) 0.8091(4) 0.3193(2) 0.0849(15) Uani 0.700(4) 1 d D U P A 1
F62 F 0.2661(2) 0.8116(3) 0.4129(2) 0.0707(13) Uani 0.700(4) 1 d D U P A 1
F63 F 0.2668(3) 0.7454(3) 0.3189(3) 0.0885(16) Uani 0.700(4) 1 d D . P A 1
S60' S 0.2033(4) 0.7054(4) 0.3740(4) 0.080(2) Uiso 0.300(4) 1 d D U P A 2
O61' O 0.2592(6) 0.6985(7) 0.3490(7) 0.069(3) Uiso 0.300(4) 1 d D . P A 2
O62' O 0.1342(5) 0.6761(7) 0.3230(6) 0.054(3) Uiso 0.300(4) 1 d D U P A 2
O63' O 0.2205(8) 0.6631(7) 0.4429(7) 0.078(4) Uiso 0.300(4) 1 d D . P A 2
C60' C 0.1887(5) 0.8033(6) 0.3884(5) 0.043(3) Uiso 0.300(4) 1 d D . P A 2
F61' F 0.1403(5) 0.8152(6) 0.4199(5) 0.072(3) Uiso 0.300(4) 1 d D . P A 2
F62' F 0.2440(5) 0.8440(6) 0.4333(5) 0.064(3) Uiso 0.300(4) 1 d D U P A 2
F63' F 0.1606(8) 0.8493(7) 0.3310(7) 0.089(4) Uiso 0.300(4) 1 d D U P A 2
C70 C 0.1376(3) 0.7007(3) 0.1658(3) 0.0733(16) Uani 1 1 d . . . . .
H70A H 0.1202 0.6451 0.1487 0.088 Uiso 1 1 calc R U . . .
H70B H 0.1617 0.6980 0.2180 0.088 Uiso 1 1 calc R U . . .
Cl71 Cl 0.06620(7) 0.76670(9) 0.14534(8) 0.0772(4) Uani 1 1 d . . . . .
Cl72 Cl 0.19899(6) 0.73115(7) 0.12784(7) 0.0610(3) Uani 1 1 d . . . . .
C80 C 0.1210(9) 0.8923(9) 0.4365(10) 0.056(5) Uiso 0.363(13) 1 d D U P B 3
H80A H 0.0880 0.9029 0.3874 0.067 Uiso 0.363(13) 1 calc R U P B 3
H80B H 0.1478 0.8418 0.4358 0.067 Uiso 0.363(13) 1 calc R U P B 3
Cl81 Cl 0.1802(3) 0.9737(2) 0.4643(3) 0.0503(16) Uiso 0.363(13) 1 d D U P B 3
Cl82 Cl 0.0724(3) 0.8769(3) 0.4902(4) 0.0486(16) Uiso 0.363(13) 1 d D U P B 3
C85 C 0.129(2) 0.8849(14) 0.451(2) 0.049(11) Uiso 0.137(13) 1 d D U P B 4
H85A H 0.1026 0.8639 0.4028 0.059 Uiso 0.137(13) 1 calc R U P B 4
H85B H 0.1723 0.8506 0.4712 0.059 Uiso 0.137(13) 1 calc R U P B 4
Cl86 Cl 0.1568(14) 0.9847(9) 0.4425(13) 0.083(5) Uiso 0.137(13) 1 d D U P B 4
Cl87 Cl 0.0773(7) 0.8689(8) 0.5021(8) 0.038(4) Uiso 0.137(13) 1 d D U P B 4
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'
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'
F F 0.0171 0.0103 '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'
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
C1 Ag1 Cl1 175.40(9) . .
C31 Ag2 Cl1 169.17(9) . .
Ag1 Cl1 Ag2 119.23(4) . .
N5 C1 N2 109.3(3) . .
N5 C1 Ag1 121.9(2) . .
N2 C1 Ag1 128.8(2) . .
C1 N2 C6 125.0(3) . .
C1 N2 C3 112.8(3) . .
C6 N2 C3 122.2(3) . .
N2 C3 C4 102.8(2) . .
N5 C4 C3 101.5(2) . .
C1 N5 C18 124.2(3) . .
C1 N5 C4 113.4(3) . .
C18 N5 C4 121.9(2) . .
C11 C6 C7 122.9(3) . .
C11 C6 N2 118.9(3) . .
C7 C6 N2 118.1(3) . .
C8 C7 C6 116.8(3) . .
C8 C7 C12 120.2(3) . .
C6 C7 C12 123.0(3) . .
C9 C8 C7 121.4(4) . .
C10 C9 C8 120.5(4) . .
C9 C10 C11 121.3(4) . .
C6 C11 C10 117.1(4) . .
C6 C11 C15 123.5(3) . .
C10 C11 C15 119.5(3) . .
C7 C12 C14 111.8(3) . .
C7 C12 C13 111.0(3) . .
C14 C12 C13 110.1(4) . .
C11 C15 C17 110.6(3) . .
C11 C15 C16 111.6(3) . .
C17 C15 C16 111.3(4) . .
C23 C18 C19 122.8(3) . .
C23 C18 N5 118.6(3) . .
C19 C18 N5 118.6(3) . .
C20 C19 C18 117.4(3) . .
C20 C19 C24 119.8(3) . .
C18 C19 C24 122.8(3) . .
C21 C20 C19 120.8(3) . .
C22 C21 C20 121.0(3) . .
C21 C22 C23 120.9(3) . .
C18 C23 C22 117.2(3) . .
C18 C23 C27 123.1(3) . .
C22 C23 C27 119.7(3) . .
C19 C24 C25 112.2(3) . .
C19 C24 C26 110.3(3) . .
C25 C24 C26 110.8(3) . .
C23 C27 C28 110.9(3) . .
C23 C27 C29 111.3(3) . .
C28 C27 C29 111.2(3) . .
N32 C31 N35 109.3(3) . .
N32 C31 Ag2 128.8(2) . .
N35 C31 Ag2 121.7(2) . .
C31 N32 C36 125.1(3) . .
C31 N32 C33 112.4(3) . .
C36 N32 C33 121.5(3) . .
N32 C33 C34 101.7(3) . .
N35 C34 C33 102.0(3) . .
C31 N35 C48 123.7(3) . .
C31 N35 C34 112.4(3) . .
C48 N35 C34 123.6(3) . .
C41 C36 C37 122.8(3) . .
C41 C36 N32 119.3(3) . .
C37 C36 N32 117.8(3) . .
C38 C37 C36 117.6(3) . .
C38 C37 C42 121.0(3) . .
C36 C37 C42 121.3(3) . .
C39 C38 C37 120.5(4) . .
C40 C39 C38 120.5(4) . .
C39 C40 C41 121.6(4) . .
C40 C41 C36 116.9(4) . .
C40 C41 C45 120.7(3) . .
C36 C41 C45 122.4(3) . .
C43 C42 C44 110.5(4) . .
C43 C42 C37 110.9(3) . .
C44 C42 C37 112.8(3) . .
C41 C45 C46 112.1(3) . .
C41 C45 C47 111.2(3) . .
C46 C45 C47 110.2(4) . .
C53 C48 C49 123.3(3) . .
C53 C48 N35 119.2(3) . .
C49 C48 N35 117.4(3) . .
C48 C49 C50 116.9(4) . .
C48 C49 C54 122.3(3) . .
C50 C49 C54 120.7(4) . .
C51 C50 C49 120.9(4) . .
C50 C51 C52 120.9(4) . .
C51 C52 C53 120.8(4) . .
C52 C53 C48 117.1(4) . .
C52 C53 C57 119.9(4) . .
C48 C53 C57 122.9(3) . .
C56 C54 C49 110.5(4) . .
C56 C54 C55 111.9(4) . .
C49 C54 C55 112.5(4) . .
C53 C57 C58 112.5(4) . .
C53 C57 C59 110.8(3) . .
C58 C57 C59 109.6(3) . .
O62 S60 O63 113.7(3) . .
O62 S60 O61 116.4(4) . .
O63 S60 O61 108.1(3) . .
O62 S60 C60 106.7(3) . .
O63 S60 C60 107.0(3) . .
O61 S60 C60 104.2(3) . .
F62 C60 F63 108.0(5) . .
F62 C60 F61 103.7(5) . .
F63 C60 F61 106.0(5) . .
F62 C60 S60 114.4(4) . .
F63 C60 S60 111.0(4) . .
F61 C60 S60 113.1(4) . .
O61' S60' O63' 111.0(9) . .
O61' S60' O62' 113.9(8) . .
O63' S60' O62' 110.1(9) . .
O61' S60' C60' 110.9(7) . .
O63' S60' C60' 106.1(7) . .
O62' S60' C60' 104.3(6) . .
F63' C60' F62' 107.5(10) . .
F63' C60' F61' 100.2(10) . .
F62' C60' F61' 100.3(9) . .
F63' C60' S60' 115.8(8) . .
F62' C60' S60' 115.9(8) . .
F61' C60' S60' 114.9(7) . .
Cl71 C70 Cl72 112.4(3) . .
Cl82 C80 Cl81 112.9(7) . .
Cl87 C85 Cl86 118.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.078(3) .
Ag1 Cl1 2.3507(9) .
Ag2 C31 2.086(3) .
Ag2 Cl1 2.3597(10) .
C1 N5 1.324(4) .
C1 N2 1.329(4) .
N2 C6 1.443(4) .
N2 C3 1.477(4) .
C3 C4 1.538(5) .
C4 N5 1.487(4) .
N5 C18 1.440(4) .
C6 C11 1.396(5) .
C6 C7 1.403(5) .
C7 C8 1.400(5) .
C7 C12 1.514(5) .
C8 C9 1.372(6) .
C9 C10 1.370(6) .
C10 C11 1.401(5) .
C11 C15 1.514(5) .
C12 C14 1.526(5) .
C12 C13 1.528(5) .
C15 C17 1.524(6) .
C15 C16 1.525(5) .
C18 C23 1.400(5) .
C18 C19 1.404(5) .
C19 C20 1.396(5) .
C19 C24 1.517(5) .
C20 C21 1.378(5) .
C21 C22 1.377(5) .
C22 C23 1.401(5) .
C23 C27 1.523(5) .
C24 C25 1.521(5) .
C24 C26 1.525(5) .
C27 C28 1.527(5) .
C27 C29 1.527(5) .
C31 N32 1.324(4) .
C31 N35 1.332(4) .
N32 C36 1.433(4) .
N32 C33 1.482(4) .
C33 C34 1.529(5) .
C34 N35 1.473(4) .
N35 C48 1.448(4) .
C36 C41 1.399(5) .
C36 C37 1.399(5) .
C37 C38 1.396(5) .
C37 C42 1.528(5) .
C38 C39 1.382(6) .
C39 C40 1.374(6) .
C40 C41 1.390(5) .
C41 C45 1.522(5) .
C42 C43 1.517(6) .
C42 C44 1.517(5) .
C45 C46 1.532(6) .
C45 C47 1.533(6) .
C48 C53 1.393(5) .
C48 C49 1.395(5) .
C49 C50 1.396(5) .
C49 C54 1.517(5) .
C50 C51 1.372(6) .
C51 C52 1.376(6) .
C52 C53 1.391(5) .
C53 C57 1.514(5) .
C54 C56 1.511(6) .
C54 C55 1.525(6) .
C57 C58 1.530(6) .
C57 C59 1.533(6) .
S60 O62 1.394(4) .
S60 O63 1.437(4) .
S60 O61 1.462(5) .
S60 C60 1.714(6) .
C60 F62 1.350(6) .
C60 F63 1.358(6) .
C60 F61 1.370(6) .
S60' O61' 1.399(10) .
S60' O63' 1.480(10) .
S60' O62' 1.484(10) .
S60' C60' 1.672(11) .
C60' F63' 1.326(11) .
C60' F62' 1.334(11) .
C60' F61' 1.361(10) .
C70 Cl71 1.729(5) .
C70 Cl72 1.752(5) .
C80 Cl82 1.728(10) .
C80 Cl81 1.740(11) .
C85 Cl87 1.739(15) .
C85 Cl86 1.751(15) .
