#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:46:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179393 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329041.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_4329041
loop_
_publ_author_name
'Daniel J. Hutchinson'
'Scott A. Cameron'
'Lyall R. Hanton'
'Stephen C. Moratti'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Sensitivity of Silver(I) Complexes of a Pyrimidine-Hydrazone Ligand to
 Solvent, Counteranion, and Metal-to-Ligand Ratio Changes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5070
_journal_page_last               5081
_journal_paper_doi               10.1021/ic2025582
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C42 H48 Ag2 N16 O4, C F3 O3 S, 3(C H3 N O2)'
_chemical_formula_sum            'C46 H57 Ag2 F3 N19 O13 S'
_chemical_formula_weight         1388.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5504(5)
_cell_length_b                   29.2736(9)
_cell_length_c                   25.1803(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.25
_cell_volume                     10725.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100846
_diffrn_reflns_theta_full        22.68
_diffrn_reflns_theta_max         22.68
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       rod
_exptl_crystal_F_000             5656
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+76.3723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6423
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025582_si_001_4.cif
_cod_data_source_block           djh746_complex4
_cod_database_code               4329041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0427(5) 0.3979(3) 0.9097(3) 0.056(2) Uani 1 1 d . . .
H1A H 1.0361 0.3720 0.9333 0.068 Uiso 1 1 calc R . .
H1B H 1.0214 0.3889 0.8747 0.068 Uiso 1 1 calc R . .
C2 C 0.9853(4) 0.4377(2) 0.9300(2) 0.0359(16) Uani 1 1 d . . .
C3 C 0.9852(5) 0.4798(2) 0.9046(3) 0.0429(18) Uani 1 1 d . . .
H3 H 1.0193 0.4840 0.8737 0.051 Uiso 1 1 calc R . .
C4 C 0.9346(5) 0.5153(2) 0.9250(3) 0.0437(18) Uani 1 1 d . . .
H4 H 0.9328 0.5433 0.9077 0.052 Uiso 1 1 calc R . .
C5 C 0.8863(4) 0.5088(2) 0.9718(3) 0.0349(16) Uani 1 1 d . . .
H5 H 0.8538 0.5326 0.9873 0.042 Uiso 1 1 calc R . .
C6 C 0.8874(4) 0.4657(2) 0.9950(2) 0.0295(14) Uani 1 1 d . . .
C7 C 0.8356(4) 0.4583(2) 1.0443(2) 0.0281(14) Uani 1 1 d . . .
H7 H 0.8230 0.4828 1.0667 0.034 Uiso 1 1 calc R . .
C8 C 0.7588(5) 0.4470(2) 1.1439(2) 0.0356(15) Uani 1 1 d . . .
H8A H 0.7288 0.4351 1.1749 0.053 Uiso 1 1 calc R . .
H8B H 0.7248 0.4727 1.1306 0.053 Uiso 1 1 calc R . .
H8C H 0.8199 0.4566 1.1531 0.053 Uiso 1 1 calc R . .
C9 C 0.7240(4) 0.36874(19) 1.1100(2) 0.0255(13) Uani 1 1 d . . .
C10 C 0.7135(4) 0.33885(19) 1.0676(2) 0.0243(13) Uani 1 1 d . . .
H10 H 0.7321 0.3464 1.0334 0.029 Uiso 1 1 calc R . .
C11 C 0.6738(4) 0.29729(19) 1.0792(2) 0.0247(13) Uani 1 1 d . . .
C12 C 0.6617(5) 0.3163(2) 1.1668(3) 0.0370(16) Uani 1 1 d . . .
C13 C 0.6311(6) 0.3035(3) 1.2212(3) 0.057(2) Uani 1 1 d . . .
H13A H 0.5816 0.2819 1.2188 0.085 Uiso 1 1 calc R . .
H13B H 0.6104 0.3303 1.2396 0.085 Uiso 1 1 calc R . .
H13C H 0.6815 0.2901 1.2402 0.085 Uiso 1 1 calc R . .
C14 C 0.6436(5) 0.2170(2) 1.0529(3) 0.0386(16) Uani 1 1 d . . .
H14A H 0.6375 0.2133 1.0907 0.058 Uiso 1 1 calc R . .
H14B H 0.6958 0.1999 1.0407 0.058 Uiso 1 1 calc R . .
H14C H 0.5891 0.2059 1.0357 0.058 Uiso 1 1 calc R . .
C15 C 0.6476(4) 0.2524(2) 0.9509(3) 0.0307(15) Uani 1 1 d . . .
H15 H 0.6498 0.2211 0.9574 0.037 Uiso 1 1 calc R . .
C16 C 0.6386(4) 0.2694(2) 0.8965(3) 0.0356(16) Uani 1 1 d . . .
C17 C 0.6621(5) 0.2414(3) 0.8543(3) 0.058(2) Uani 1 1 d . . .
H17 H 0.6826 0.2116 0.8592 0.070 Uiso 1 1 calc R . .
C18 C 0.6530(6) 0.2614(4) 0.8021(3) 0.077(3) Uani 1 1 d . . .
H18 H 0.6692 0.2444 0.7723 0.093 Uiso 1 1 calc R . .
C19 C 0.6209(7) 0.3045(4) 0.7961(4) 0.080(3) Uani 1 1 d . A .
H19 H 0.6150 0.3173 0.7625 0.096 Uiso 1 1 calc R . .
C20 C 0.5981(6) 0.3284(3) 0.8392(3) 0.059(2) Uani 1 1 d . . .
C23 C 0.9423(4) 0.3131(3) 1.1226(3) 0.0410(17) Uani 1 1 d . . .
C24 C 0.9250(5) 0.2795(3) 1.1593(3) 0.053(2) Uani 1 1 d . B .
H24 H 0.9310 0.2856 1.1954 0.064 Uiso 1 1 calc R . .
C25 C 0.8989(5) 0.2373(3) 1.1425(3) 0.055(2) Uani 1 1 d . . .
H25 H 0.8860 0.2146 1.1672 0.066 Uiso 1 1 calc R B .
C26 C 0.8916(4) 0.2280(2) 1.0888(3) 0.0389(17) Uani 1 1 d . B .
H26 H 0.8760 0.1990 1.0769 0.047 Uiso 1 1 calc R . .
C27 C 0.9083(4) 0.2636(2) 1.0532(2) 0.0308(15) Uani 1 1 d . . .
C28 C 0.8991(4) 0.25474(19) 0.9962(2) 0.0266(14) Uani 1 1 d . B .
H28 H 0.9017 0.2250 0.9834 0.032 Uiso 1 1 calc R . .
C29 C 0.9072(5) 0.2346(2) 0.8901(3) 0.0385(16) Uani 1 1 d . . .
H29A H 0.9672 0.2259 0.9022 0.058 Uiso 1 1 calc R . .
H29B H 0.9067 0.2356 0.8520 0.058 Uiso 1 1 calc R . .
H29C H 0.8628 0.2127 0.9022 0.058 Uiso 1 1 calc R . .
C30 C 0.8587(4) 0.3154(2) 0.8782(2) 0.0282(14) Uani 1 1 d . . .
C31 C 0.8149(4) 0.35351(19) 0.8979(2) 0.0265(14) Uani 1 1 d . . .
H31 H 0.7992 0.3561 0.9335 0.032 Uiso 1 1 calc R . .
C32 C 0.7954(4) 0.3879(2) 0.8616(2) 0.0313(15) Uani 1 1 d . . .
C33 C 0.8562(5) 0.3455(2) 0.7952(3) 0.0439(18) Uani 1 1 d . . .
C34 C 0.8774(7) 0.3395(3) 0.7368(3) 0.066(2) Uani 1 1 d . . .
H34A H 0.9018 0.3675 0.7228 0.100 Uiso 1 1 calc R . .
H34B H 0.8221 0.3317 0.7181 0.100 Uiso 1 1 calc R . .
H34C H 0.9218 0.3155 0.7324 0.100 Uiso 1 1 calc R . .
C35 C 0.7457(5) 0.4678(2) 0.8421(3) 0.0447(18) Uani 1 1 d . . .
H35A H 0.7736 0.4609 0.8085 0.067 Uiso 1 1 calc R . .
H35B H 0.7774 0.4930 0.8583 0.067 Uiso 1 1 calc R . .
H35C H 0.6824 0.4758 0.8367 0.067 Uiso 1 1 calc R . .
C36 C 0.6721(4) 0.4634(2) 0.9433(2) 0.0284(14) Uani 1 1 d . . .
H36 H 0.6797 0.4909 0.9253 0.034 Uiso 1 1 calc R . .
C37 C 0.6197(4) 0.46222(19) 0.9928(2) 0.0258(14) Uani 1 1 d . . .
C38 C 0.6136(4) 0.5009(2) 1.0243(3) 0.0347(15) Uani 1 1 d . . .
H38 H 0.6429 0.5277 1.0143 0.042 Uiso 1 1 calc R . .
C39 C 0.5633(4) 0.4989(2) 1.0708(3) 0.0384(16) Uani 1 1 d . . .
H39 H 0.5599 0.5242 1.0930 0.046 Uiso 1 1 calc R . .
C40 C 0.5185(4) 0.4592(2) 1.0839(3) 0.0374(16) Uani 1 1 d . . .
H40 H 0.4835 0.4576 1.1148 0.045 Uiso 1 1 calc R . .
C41 C 0.5257(4) 0.4217(2) 1.0510(3) 0.0384(17) Uani 1 1 d . . .
C42 C 0.4765(5) 0.3776(3) 1.0630(4) 0.057(2) Uani 1 1 d . . .
H42A H 0.5172 0.3579 1.0833 0.069 Uiso 1 1 calc R . .
H42B H 0.4235 0.3842 1.0851 0.069 Uiso 1 1 calc R . .
C45 C 0.6313(4) 0.12032(19) 0.9718(2) 0.0250(13) Uani 1 1 d . . .
H45A H 0.6022 0.1299 0.9395 0.037 Uiso 1 1 calc R . .
H45B H 0.6084 0.1383 1.0008 0.037 Uiso 1 1 calc R . .
H45C H 0.6180 0.0887 0.9781 0.037 Uiso 1 1 calc R . .
C46 C 0.2778(10) 0.4323(4) 0.8111(5) 0.114(5) Uani 1 1 d . . .
H46A H 0.3225 0.4562 0.8071 0.172 Uiso 1 1 calc R . .
H46B H 0.2224 0.4448 0.8259 0.172 Uiso 1 1 calc R . .
H46C H 0.2647 0.4191 0.7770 0.172 Uiso 1 1 calc R . .
C47 C 0.7891(8) 0.4016(5) 0.2901(4) 0.116(5) Uani 1 1 d . . .
H47A H 0.8354 0.4231 0.3008 0.174 Uiso 1 1 calc R . .
H47B H 0.7588 0.4127 0.2587 0.174 Uiso 1 1 calc R . .
H47C H 0.8172 0.3727 0.2826 0.174 Uiso 1 1 calc R . .
N1 N 0.9362(3) 0.43076(17) 0.97459(19) 0.0291(12) Uani 1 1 d . . .
N2 N 0.8077(3) 0.41824(16) 1.05647(18) 0.0245(11) Uani 1 1 d . . .
N3 N 0.7633(3) 0.41158(16) 1.10317(19) 0.0278(12) Uani 1 1 d . . .
N4 N 0.6975(4) 0.35822(17) 1.1598(2) 0.0341(13) Uani 1 1 d . . .
N5 N 0.6503(3) 0.28498(17) 1.1288(2) 0.0320(12) Uani 1 1 d . . .
N6 N 0.6561(3) 0.26512(16) 1.04036(19) 0.0290(12) Uani 1 1 d . . .
N7 N 0.6524(3) 0.28097(15) 0.98974(19) 0.0250(11) Uani 1 1 d . A .
N8 N 0.6072(4) 0.31221(18) 0.8885(2) 0.0371(13) Uani 1 1 d . A .
N9 N 0.9328(3) 0.30552(17) 1.06978(19) 0.0289(12) Uani 1 1 d . B .
N10 N 0.8872(3) 0.28838(16) 0.96371(19) 0.0247(11) Uani 1 1 d . . .
N11 N 0.8844(3) 0.27944(16) 0.91097(19) 0.0283(12) Uani 1 1 d . B .
N12 N 0.8792(4) 0.31025(18) 0.8264(2) 0.0381(13) Uani 1 1 d . . .
N13 N 0.8173(4) 0.38427(18) 0.8098(2) 0.0413(14) Uani 1 1 d . . .
N14 N 0.7513(4) 0.42783(16) 0.87680(19) 0.0315(12) Uani 1 1 d . . .
N15 N 0.7077(3) 0.42673(16) 0.92461(19) 0.0278(12) Uani 1 1 d . . .
N16 N 0.5762(3) 0.42307(17) 1.0059(2) 0.0327(13) Uani 1 1 d . A .
N17 N 0.7117(6) 0.1254(2) 0.9682(3) 0.071(2) Uani 1 1 d . . .
N18 N 0.3157(8) 0.3955(6) 0.8482(8) 0.176(8) Uani 1 1 d . . .
N19 N 0.7249(8) 0.3964(3) 0.3309(4) 0.097(3) Uani 1 1 d . . .
O1 O 1.1373(4) 0.4113(2) 0.9069(3) 0.093(2) Uani 1 1 d . . .
H1 H 1.1680 0.3902 0.8951 0.139 Uiso 1 1 calc R . .
C21 C 0.5674(17) 0.3722(8) 0.8275(8) 0.072(7) Uani 0.668(18) 1 d P A 1
H21A H 0.5042 0.3730 0.8396 0.087 Uiso 0.668(18) 1 calc PR A 1
H21B H 0.6014 0.3921 0.8512 0.087 Uiso 0.668(18) 1 calc PR A 1
O2 O 0.5669(10) 0.3934(6) 0.7813(5) 0.154(8) Uani 0.668(18) 1 d P A 1
H2 H 0.5474 0.4195 0.7853 0.231 Uiso 0.668(18) 1 calc PR A 1
C21A C 0.543(2) 0.3807(12) 0.8418(14) 0.023(7) Uani 0.332(18) 1 d PU A 2
H21C H 0.5156 0.3868 0.8761 0.027 Uiso 0.332(18) 1 calc PR A 2
H21D H 0.5828 0.4058 0.8313 0.027 Uiso 0.332(18) 1 calc PR A 2
O2A O 0.4797(16) 0.3696(9) 0.8036(9) 0.108(12) Uani 0.332(18) 1 d P A 2
H2A H 0.5063 0.3627 0.7760 0.162 Uiso 0.332(18) 1 calc PR A 2
C22 C 0.9709(12) 0.3591(7) 1.1397(6) 0.037(4) Uani 0.737(13) 1 d P B 3
H22A H 1.0287 0.3671 1.1228 0.045 Uiso 0.737(13) 1 calc PR B 3
H22B H 0.9251 0.3813 1.1290 0.045 Uiso 0.737(13) 1 calc PR B 3
O3 O 0.9812(9) 0.3600(4) 1.1940(3) 0.124(5) Uani 0.737(13) 1 d P B 3
H3A H 1.0008 0.3851 1.2031 0.186 Uiso 0.737(13) 1 calc PR B 3
C22A C 0.999(4) 0.361(2) 1.133(2) 0.048(16) Uani 0.263(13) 1 d PU B 4
H22C H 0.9703 0.3842 1.1112 0.057 Uiso 0.263(13) 1 calc PR B 4
H22D H 0.9861 0.3698 1.1699 0.057 Uiso 0.263(13) 1 calc PR B 4
O3A O 1.0817(11) 0.3653(5) 1.1273(7) 0.036(6) Uani 0.263(13) 1 d P B 4
H3B H 1.0972 0.3914 1.1352 0.055 Uiso 0.263(13) 1 calc PR B 4
O4 O 0.4469(4) 0.35381(15) 1.0174(3) 0.0686(18) Uani 1 1 d . A .
H4A H 0.3905 0.3400 1.0106 0.082 Uiso 1 1 calc R . .
O5 O 0.7495(5) 0.1542(2) 0.9404(3) 0.110(3) Uani 1 1 d . . .
O6 O 0.7613(4) 0.1080(2) 1.0031(3) 0.0838(19) Uani 1 1 d . . .
O7 O 0.3526(9) 0.4042(4) 0.8896(5) 0.193(6) Uani 1 1 d . . .
O8 O 0.3058(11) 0.3578(5) 0.8383(8) 0.300(12) Uani 1 1 d . . .
O9 O 0.7143(7) 0.4261(3) 0.3668(3) 0.116(3) Uani 1 1 d . . .
O10 O 0.6796(7) 0.3594(3) 0.3321(3) 0.122(3) Uani 1 1 d . . .
Ag1 Ag 0.92767(3) 0.362748(15) 1.012623(19) 0.03097(15) Uani 1 1 d . B .
Ag2 Ag 0.59082(3) 0.358848(15) 0.95792(2) 0.03570(16) Uani 1 1 d . . .
S1 S 0.4684(2) 0.50723(11) 0.74970(15) 0.0373(9) Uani 0.50 1 d P . .
O11 O 0.4970(4) 0.48565(16) 0.70202(18) 0.0541(13) Uani 1 1 d . . .
O12 O 0.3754(9) 0.5213(5) 0.7524(6) 0.064(4) Uani 0.50 1 d P . .
C100 C 0.5292(10) 0.5609(5) 0.7500(8) 0.047(5) Uani 0.50 1 d P . .
F11 F 0.6190(11) 0.5543(6) 0.7490(6) 0.109(5) Uani 0.50 1 d P . .
F12 F 0.5017(5) 0.58627(15) 0.79214(18) 0.095(2) Uani 1 1 d . . .
S2 S 0.9688(2) 0.47747(12) 0.24795(17) 0.0437(11) Uani 0.50 1 d P . .
O21 O 1.0079(5) 0.45450(18) 0.20329(19) 0.0709(18) Uani 1 1 d . . .
O22 O 0.881(3) 0.5032(19) 0.2375(19) 0.23(2) Uani 0.50 1 d P . .
C200 C 1.0400(12) 0.5274(6) 0.2530(6) 0.052(4) Uani 0.50 1 d P . .
F21 F 1.0252(18) 0.5525(5) 0.2081(5) 0.108(8) Uani 0.50 1 d P . .
F23 F 1.1253(10) 0.5084(9) 0.2632(5) 0.085(7) Uani 0.50 1 d P . .
F22 F 1.005(3) 0.5567(10) 0.2903(12) 0.222(19) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 C1 C2 109.5(6) . .
O1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
O1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N1 C2 C3 121.1(6) . .
N1 C2 C1 117.2(6) . .
C3 C2 C1 121.6(6) . .
C4 C3 C2 120.0(6) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.1(6) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 118.5(6) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
N1 C6 C5 122.3(6) . .
N1 C6 C7 118.8(5) . .
C5 C6 C7 118.8(6) . .
N2 C7 C6 120.0(5) . .
N2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C10 122.7(5) . .
N4 C9 N3 116.1(5) . .
C10 C9 N3 121.3(5) . .
C11 C10 C9 116.1(5) . .
C11 C10 H10 121.9 . .
C9 C10 H10 121.9 . .
N5 C11 C10 122.7(5) . .
N5 C11 N6 115.3(5) . .
C10 C11 N6 122.0(5) . .
N5 C12 N4 125.5(6) . .
N5 C12 C13 116.7(6) . .
N4 C12 C13 117.7(6) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 H14A 109.5 . .
N6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N7 C15 C16 119.6(6) . .
N7 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N8 C16 C17 121.3(7) . .
N8 C16 C15 119.0(5) . .
C17 C16 C15 119.7(7) . .
C16 C17 C18 115.9(8) . .
C16 C17 H17 122.1 . .
C18 C17 H17 122.1 . .
C19 C18 C17 120.6(8) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 C18 119.0(9) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 N8 123.1(9) . .
C19 C20 C21 113.1(12) . .
N8 C20 C21 123.8(11) . .
C19 C20 C21A 127.7(14) . .
N8 C20 C21A 109.0(13) . .
C21 C20 C21A 16.6(16) . .
N9 C23 C24 121.8(7) . .
N9 C23 C22 117.7(8) . .
C24 C23 C22 120.6(9) . .
N9 C23 C22A 111(2) . .
C24 C23 C22A 126(2) . .
C22 C23 C22A 15(2) . .
C25 C24 C23 119.5(7) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 120.3(7) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C27 117.9(7) . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
N9 C27 C26 121.8(6) . .
N9 C27 C28 119.3(5) . .
C26 C27 C28 118.9(6) . .
N10 C28 C27 119.9(5) . .
N10 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
N11 C29 H29A 109.5 . .
N11 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N11 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N12 C30 C31 122.7(5) . .
N12 C30 N11 115.6(5) . .
C31 C30 N11 121.7(5) . .
C30 C31 C32 116.5(5) . .
C30 C31 H31 121.8 . .
C32 C31 H31 121.8 . .
N13 C32 C31 122.2(6) . .
N13 C32 N14 116.2(5) . .
C31 C32 N14 121.6(5) . .
N13 C33 N12 127.3(6) . .
N13 C33 C34 117.2(6) . .
N12 C33 C34 115.4(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N14 C35 H35A 109.5 . .
N14 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N14 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N15 C36 C37 120.2(5) . .
N15 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
N16 C37 C38 121.6(6) . .
N16 C37 C36 118.2(5) . .
C38 C37 C36 120.1(5) . .
C39 C38 C37 119.0(6) . .
C39 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
C40 C39 C38 119.5(6) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C39 C40 C41 119.4(6) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
N16 C41 C40 121.6(6) . .
N16 C41 C42 116.9(6) . .
C40 C41 C42 121.6(6) . .
O4 C42 C41 113.8(6) . .
O4 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
O4 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
N17 C45 H45A 109.5 . .
N17 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N17 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N18 C46 H46A 109.5 . .
N18 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N18 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N19 C47 H47A 109.5 . .
N19 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N19 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C6 N1 C2 119.0(5) . .
C6 N1 Ag1 119.2(4) . .
C2 N1 Ag1 121.7(4) . .
C7 N2 N3 119.4(5) . .
C7 N2 Ag1 104.8(4) . .
N3 N2 Ag1 126.3(3) . .
N2 N3 C9 115.7(4) . .
N2 N3 C8 121.9(5) . .
C9 N3 C8 122.4(5) . .
C12 N4 C9 116.2(5) . .
C12 N5 C11 116.7(5) . .
N7 N6 C11 116.0(4) . .
N7 N6 C14 122.0(5) . .
C11 N6 C14 122.0(5) . .
C15 N7 N6 119.5(5) . .
C15 N7 Ag2 108.6(4) . .
N6 N7 Ag2 127.5(3) . .
C20 N8 C16 120.1(6) . .
C20 N8 Ag2 120.0(5) . .
C16 N8 Ag2 119.3(4) . .
C27 N9 C23 118.7(6) . .
C27 N9 Ag1 118.7(4) . .
C23 N9 Ag1 121.3(4) . .
C28 N10 N11 118.6(5) . .
C28 N10 Ag1 108.1(4) . .
N11 N10 Ag1 129.8(3) . .
N10 N11 C30 116.4(5) . .
N10 N11 C29 121.5(5) . .
C30 N11 C29 122.1(5) . .
C33 N12 C30 115.3(5) . .
C33 N13 C32 116.0(5) . .
N15 N14 C32 116.1(5) . .
N15 N14 C35 121.4(5) . .
C32 N14 C35 122.4(5) . .
C36 N15 N14 119.5(5) . .
C37 N16 C41 118.9(6) . .
C37 N16 Ag2 122.4(4) . .
C41 N16 Ag2 118.6(4) . .
C45 N17 O5 125.1(8) . .
C45 N17 O6 117.8(8) . .
O5 N17 O6 115.0(8) . .
O8 N18 O7 117(2) . .
O8 N18 C46 120.1(17) . .
O7 N18 C46 122.7(13) . .
O9 N19 O10 120.4(10) . .
O9 N19 C47 122.2(10) . .
O10 N19 C47 117.3(10) . .
C1 O1 H1 109.5 . .
O2 C21 C20 129(2) . .
O2 C21 H21A 105.1 . .
C20 C21 H21A 105.1 . .
O2 C21 H21B 105.1 . .
C20 C21 H21B 105.1 . .
H21A C21 H21B 105.9 . .
C21 O2 H2 109.5 . .
O2A C21A C20 94(2) . .
O2A C21A H21C 112.9 . .
C20 C21A H21C 112.9 . .
O2A C21A H21D 112.9 . .
C20 C21A H21D 112.9 . .
H21C C21A H21D 110.3 . .
C21A O2A H2A 109.5 . .
O3 C22 C23 109.9(13) . .
O3 C22 H22A 109.7 . .
C23 C22 H22A 109.7 . .
O3 C22 H22B 109.7 . .
C23 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 O3 H3A 109.5 . .
O3A C22A C23 124(5) . .
O3A C22A H22C 106.4 . .
C23 C22A H22C 106.4 . .
O3A C22A H22D 106.4 . .
C23 C22A H22D 106.4 . .
H22C C22A H22D 106.5 . .
C22A O3A H3B 109.5 . .
C42 O4 Ag2 101.4(4) . .
C42 O4 H4A 129.3 . .
Ag2 O4 H4A 129.3 . .
N9 Ag1 N1 164.17(18) . .
N9 Ag1 N10 71.19(17) . .
N1 Ag1 N10 124.59(16) . .
N9 Ag1 N2 102.55(16) . .
N1 Ag1 N2 70.29(17) . .
N10 Ag1 N2 124.95(14) . .
N8 Ag2 N16 160.79(19) . .
N8 Ag2 N7 70.43(17) . .
N16 Ag2 N7 127.36(16) . .
N8 Ag2 O4 120.44(19) . .
N16 Ag2 O4 70.04(17) . .
N7 Ag2 O4 92.93(16) . .
S1 S1 O12 162.7(5) 3_656 .
S1 S1 O11 73.8(5) 3_656 .
O12 S1 O11 116.7(6) . .
S1 S1 O11 69.0(5) 3_656 3_656
O12 S1 O11 114.5(7) . 3_656
O11 S1 O11 114.3(4) . 3_656
S1 S1 C100 88.7(5) 3_656 3_656
O12 S1 C100 74.4(7) . 3_656
O11 S1 C100 116.3(8) . 3_656
O11 S1 C100 114.9(7) 3_656 3_656
S1 S1 C100 60.6(5) 3_656 .
O12 S1 C100 102.4(8) . .
O11 S1 C100 104.3(7) . .
O11 S1 C100 101.8(6) 3_656 .
C100 S1 C100 28.1(10) 3_656 .
S1 S1 F11 132.7(6) 3_656 3_656
O12 S1 F11 30.4(6) . 3_656
O11 S1 F11 122.8(6) . 3_656
O11 S1 F11 122.5(6) 3_656 3_656
C100 S1 F11 44.0(7) 3_656 3_656
C100 S1 F11 72.1(8) . 3_656
S1 O11 S1 37.2(3) . 3_656
F11 O12 S1 102.0(15) 3_656 .
F11 O12 C100 45.3(12) 3_656 3_656
S1 O12 C100 56.8(6) . 3_656
C100 C100 F11 171.5(11) 3_656 .
C100 C100 F12 73(2) 3_656 .
F11 C100 F12 112.8(14) . .
C100 C100 F12 71(2) 3_656 3_656
F11 C100 F12 112.9(15) . 3_656
F12 C100 F12 102.3(10) . 3_656
C100 C100 S1 91.3(5) 3_656 3_656
F11 C100 S1 80.3(10) . 3_656
F12 C100 S1 123.3(12) . 3_656
F12 C100 S1 123.5(12) 3_656 3_656
C100 C100 S1 60.6(5) 3_656 .
F11 C100 S1 110.9(12) . .
F12 C100 S1 109.6(10) . .
F12 C100 S1 107.9(10) 3_656 .
S1 C100 S1 30.6(3) 3_656 .
C100 C100 O12 140.1(7) 3_656 3_656
F11 C100 O12 31.5(8) . 3_656
F12 C100 O12 127.1(13) . 3_656
F12 C100 O12 125.0(14) 3_656 3_656
S1 C100 O12 48.9(6) 3_656 3_656
S1 C100 O12 79.4(7) . 3_656
O12 F11 C100 103.3(16) 3_656 .
O12 F11 S1 47.6(11) 3_656 3_656
C100 F11 S1 55.7(8) . 3_656
C100 F12 C100 36.3(11) . 3_656
S2 S2 O21 72.1(5) 3_755 .
S2 S2 O21 70.7(5) 3_755 3_755
O21 S2 O21 111.0(5) . 3_755
S2 S2 C200 95.1(7) 3_755 3_755
O21 S2 C200 119.4(7) . 3_755
O21 S2 C200 120.0(7) 3_755 3_755
S2 S2 O22 150(2) 3_755 .
O21 S2 O22 115.9(18) . .
O21 S2 O22 125(2) 3_755 .
C200 S2 O22 55(2) 3_755 .
S2 S2 F23 146.7(8) 3_755 3_755
O21 S2 F23 116.8(5) . 3_755
O21 S2 F23 126.2(6) 3_755 3_755
C200 S2 F23 52.0(11) 3_755 3_755
O22 S2 F23 3(3) . 3_755
S2 S2 C200 54.5(6) 3_755 .
O21 S2 C200 102.1(6) . .
O21 S2 C200 100.6(6) 3_755 .
C200 S2 C200 40.6(12) 3_755 .
O22 S2 C200 96(2) . .
F23 S2 C200 92.5(9) 3_755 .
S2 O21 S2 37.1(3) . 3_755
F23 O22 C200 89(10) 3_755 3_755
F23 O22 S2 150(10) 3_755 .
C200 O22 S2 61(2) 3_755 .
C200 C200 F21 74.8(17) 3_755 .
C200 C200 F22 74(2) 3_755 .
F21 C200 F22 99.9(17) . .
C200 C200 O22 149(2) 3_755 3_755
F21 C200 O22 124(3) . 3_755
F22 C200 O22 121(3) . 3_755
C200 C200 F23 155.9(12) 3_755 .
F21 C200 F23 120.7(18) . .
F22 C200 F23 117(2) . .
O22 C200 F23 7(3) 3_755 .
C200 C200 S2 84.9(7) 3_755 3_755
F21 C200 S2 120.6(13) . 3_755
F22 C200 S2 127.1(17) . 3_755
O22 C200 S2 64(2) 3_755 3_755
F23 C200 S2 71.4(14) . 3_755
C200 C200 F22 59(2) 3_755 3_755
F21 C200 F22 17(2) . 3_755
F22 C200 F22 89(2) . 3_755
O22 C200 F22 140(3) 3_755 3_755
F23 C200 F22 138(2) . 3_755
S2 C200 F22 120.6(16) 3_755 3_755
C200 C200 F21 58.3(14) 3_755 3_755
F21 C200 F21 100.0(17) . 3_755
F22 C200 F21 17(2) . 3_755
O22 C200 F21 130(2) 3_755 3_755
F23 C200 F21 128.5(14) . 3_755
S2 C200 F21 115.4(13) 3_755 3_755
F22 C200 F21 85.6(17) 3_755 3_755
C200 C200 S2 54.5(6) 3_755 .
F21 C200 S2 106.8(11) . .
F22 C200 S2 110.1(19) . .
O22 C200 S2 94(2) 3_755 .
F23 C200 S2 101.7(14) . .
S2 C200 S2 30.4(4) 3_755 .
F22 C200 S2 99.1(17) 3_755 .
F21 C200 S2 94.5(12) 3_755 .
F22 F21 C200 103(5) 3_755 .
F22 F21 C200 59(5) 3_755 3_755
C200 F21 C200 46.9(13) . 3_755
O22 F23 C200 84(10) 3_755 .
O22 F23 S2 27(10) 3_755 3_755
C200 F23 S2 56.6(9) . 3_755
F21 F22 C200 104(5) 3_755 .
F21 F22 C200 60(5) 3_755 3_755
C200 F22 C200 47.3(17) . 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.434(9) .
C1 C2 1.521(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.346(8) .
C2 C3 1.390(9) .
C3 C4 1.372(10) .
C3 H3 0.9300 .
C4 C5 1.385(9) .
C4 H4 0.9300 .
C5 C6 1.391(8) .
C5 H5 0.9300 .
C6 N1 1.346(8) .
C6 C7 1.468(9) .
C7 N2 1.278(7) .
C7 H7 0.9300 .
C8 N3 1.461(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N4 1.347(8) .
C9 C10 1.388(8) .
C9 N3 1.390(7) .
C10 C11 1.378(8) .
C10 H10 0.9300 .
C11 N5 1.344(7) .
C11 N6 1.382(7) .
C12 N5 1.335(8) .
C12 N4 1.345(8) .
C12 C13 1.488(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N6 1.457(7) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N7 1.289(7) .
C15 C16 1.465(9) .
C15 H15 0.9300 .
C16 N8 1.348(9) .
C16 C17 1.385(10) .
C17 C18 1.444(13) .
C17 H17 0.9300 .
C18 C19 1.355(14) .
C18 H18 0.9300 .
C19 C20 1.332(13) .
C19 H19 0.9300 .
C20 N8 1.336(9) .
C20 C21 1.39(2) .
C20 C21A 1.73(3) .
C23 N9 1.355(8) .
C23 C24 1.371(10) .
C23 C22 1.47(2) .
C23 C22A 1.66(6) .
C24 C25 1.360(11) .
C24 H24 0.9300 .
C25 C26 1.383(10) .
C25 H25 0.9300 .
C26 C27 1.396(9) .
C26 H26 0.9300 .
C27 N9 1.345(8) .
C27 C28 1.464(9) .
C28 N10 1.292(7) .
C28 H28 0.9300 .
C29 N11 1.452(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N12 1.348(8) .
C30 C31 1.377(8) .
C30 N11 1.388(7) .
C31 C32 1.387(8) .
C31 H31 0.9300 .
C32 N13 1.346(8) .
C32 N14 1.389(8) .
C33 N13 1.321(9) .
C33 N12 1.338(8) .
C33 C34 1.514(9) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N14 1.463(7) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N15 1.282(7) .
C36 C37 1.462(9) .
C36 H36 0.9300 .
C37 N16 1.350(7) .
C37 C38 1.384(8) .
C38 C39 1.382(9) .
C38 H38 0.9300 .
C39 C40 1.374(9) .
C39 H39 0.9300 .
C40 C41 1.379(9) .
C40 H40 0.9300 .
C41 N16 1.354(8) .
C41 C42 1.508(10) .
C42 O4 1.411(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C45 N17 1.183(9) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 N18 1.53(2) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N19 1.397(13) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
N1 Ag1 2.213(5) .
N2 N3 1.355(7) .
N2 Ag1 2.628(5) .
N6 N7 1.357(7) .
N7 Ag2 2.577(5) .
N8 Ag2 2.230(5) .
N9 Ag1 2.210(5) .
N10 N11 1.354(7) .
N10 Ag1 2.570(5) .
N14 N15 1.361(7) .
N16 Ag2 2.244(5) .
N17 O5 1.226(9) .
N17 O6 1.248(9) .
N18 O8 1.138(15) .
N18 O7 1.199(18) .
N19 O9 1.264(11) .
N19 O10 1.270(11) .
O1 H1 0.8200 .
C21 O2 1.32(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O2 H2 0.8200 .
C21A O2A 1.37(4) .
C21A H21C 0.9700 .
C21A H21D 0.9700 .
O2A H2A 0.8200 .
C22 O3 1.377(18) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O3 H3A 0.8200 .
C22A O3A 1.22(5) .
C22A H22C 0.9700 .
C22A H22D 0.9700 .
O3A H3B 0.8200 .
O4 Ag2 2.579(5) .
O4 H4A 0.9300 .
S1 S1 0.919(6) 3_656
S1 O12 1.417(14) .
S1 O11 1.419(6) .
S1 O11 1.460(6) 3_656
S1 C100 1.573(14) 3_656
S1 C100 1.804(13) .
S1 F11 1.877(13) 3_656
O11 S1 1.460(6) 3_656
O12 F11 0.971(16) 3_656
O12 C100 1.811(19) 3_656
C100 C100 0.85(3) 3_656
C100 F11 1.322(19) .
C100 F12 1.355(19) .
C100 F12 1.370(17) 3_656
C100 S1 1.573(14) 3_656
C100 O12 1.811(19) 3_656
F11 O12 0.971(16) 3_656
F11 S1 1.877(13) 3_656
F12 C100 1.370(17) 3_656
S2 S2 0.913(7) 3_755
S2 O21 1.429(7) .
S2 O21 1.440(6) 3_755
S2 C200 1.467(17) 3_755
S2 O22 1.51(5) .
S2 F23 1.66(2) 3_755
S2 C200 1.796(16) .
O21 S2 1.440(6) 3_755
O22 F23 0.18(8) 3_755
O22 C200 1.38(5) 3_755
C200 C200 1.17(3) 3_755
C200 F21 1.37(2) .
C200 F22 1.37(3) .
C200 O22 1.38(5) 3_755
C200 F23 1.38(3) .
C200 S2 1.467(17) 3_755
C200 F22 1.53(3) 3_755
C200 F21 1.55(3) 3_755
F21 F22 0.46(7) 3_755
F21 C200 1.55(3) 3_755
F23 O22 0.18(8) 3_755
F23 S2 1.66(2) 3_755
F22 F21 0.46(7) 3_755
F22 C200 1.53(3) 3_755
