#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:52:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048201.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_7048201
loop_
_publ_author_name
'Dalton, Hannah L.'
'Lynes, Amy D.'
'Twamley, Brendan'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Hawes, Chris S.'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Exploring the reversible host-guest chemistry of a crystalline
 octanuclear Ag(i) metallosupramolecular macrocycle formed from a simple
 pyrazinylpyridine ligand.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17266
_journal_page_last               17275
_journal_paper_doi               10.1039/c8dt04583f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C61 H40 Ag4 F3 N16 O11 S, 3(C F3 O3 S), 4(C3 H6 O), C3 H7'
_chemical_formula_sum            'C79 H71 Ag4 F12 N16 O24 S4'
_chemical_formula_weight         2416.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-10 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.4320(10)
_cell_angle_beta                 93.0640(10)
_cell_angle_gamma                92.0220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5264(3)
_cell_length_b                   15.3015(4)
_cell_length_c                   25.0246(7)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.180
_cell_volume                     4653.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.370
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0569 before and 0.0438 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.424
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         23053
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0572
_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)+(0.0564P)²+23.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15257
_reflns_number_total             23053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04583f2.cif
_cod_data_source_block           hexane4
_cod_depositor_comments
'Adding full bibliography for 7048201--7048212.cif.'
_cod_database_code               7048201
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.853
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S5-F13
 2.6 with sigma of 0.02
 F8-F10
 2.1 with sigma of 0.05
 F7-F11
 2 with sigma of 0.05
 F14-C63 \\sim F15-C63 \\sim F13-C63
 with sigma of 0.02
 S5-O19 \\sim S5-O21 \\sim S5-O20
 with sigma of 0.02
 C72-C71 \\sim C70-C71
 with sigma of 0.02
 C74-C73 \\sim C74-C75
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C73) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O19) = Uanis(O18)
Uanis(O16) = Uanis(F13)
Uanis(F7) = Uanis(F10)
4. Rigid body (RIGU) restrains
 S5, F13, F14, F15, O19, O20, O21, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, C70, C71, C72
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, C73, C74, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) O10(0.5)
 O11(0.5) O12(0.5) O13(0.5) C61(0.5) C62(0.5) S4(0.75) F16(0.75) F17(0.75)
 F18(0.75) O16(0.75) O17(0.75) O18(0.75) C64(0.75) S5(0.25) F13(0.25) F14(0.25)
 F15(0.25) O19(0.25) O20(0.25) O21(0.25) C63(0.25) C70(0.75) H70A(0.75)
 H70B(0.75) H70C(0.75) C71(0.75) C72(0.75) H72A(0.75) H72B(0.75) H72C(0.75)
 C73(0.25) H73A(0.25) H73B(0.25) H73C(0.25) C74(0.25) C75(0.25) H75A(0.25)
 H75B(0.25) H75C(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C83(H83A,H83B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60)
6.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C76(H76A,H76B,H76C), C78(H78A,
 H78B,H78C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C84(H84A,H84B,H84C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.12307(3) 0.53486(2) -0.02411(2) 0.02929(10) Uani 1 1 d . . . . .
Ag2 Ag 0.35343(4) 0.66776(3) 0.25521(2) 0.04170(12) Uani 1 1 d . . . . .
Ag3 Ag 0.75151(3) 0.93046(3) 0.46184(2) 0.02826(10) Uani 1 1 d . . . . .
Ag4 Ag 1.11241(4) 0.60607(3) 0.30458(2) 0.04605(13) Uani 1 1 d . . . . .
S1 S 1.31071(14) 0.64411(11) 0.41834(6) 0.0451(4) Uani 1 1 d . . . . .
F7 F 1.315(7) 0.485(8) 0.429(10) 0.146(8) Uani 0.5 1 d D U P A 2
F8 F 1.4605(10) 0.5382(10) 0.4106(5) 0.125(5) Uani 0.5 1 d D . P B 1
F9 F 1.4029(10) 0.5775(9) 0.4915(4) 0.095(4) Uani 0.5 1 d . . P B 1
F10 F 1.323(7) 0.476(8) 0.432(10) 0.146(8) Uani 0.5 1 d D U P B 1
F11 F 1.1716(13) 0.5387(10) 0.4415(4) 0.138(6) Uani 0.5 1 d D . P A 2
F12 F 1.2969(15) 0.5788(9) 0.5050(4) 0.127(6) Uani 0.5 1 d . . P A 2
O1 O -0.3385(3) 1.1090(2) -0.12530(17) 0.0404(9) Uani 1 1 d . . . . .
O2 O -0.1893(3) 1.1248(2) -0.07577(17) 0.0437(10) Uani 1 1 d . . . . .
O3 O 0.4306(3) -0.0638(2) 0.02542(16) 0.0393(9) Uani 1 1 d . . . . .
O4 O 0.5776(3) -0.0521(3) 0.07671(18) 0.0462(10) Uani 1 1 d . . . . .
O5 O -0.0072(4) 1.2616(4) 0.3591(2) 0.0591(13) Uani 1 1 d . . . . .
O6 O 0.0145(4) 1.3392(3) 0.4434(3) 0.0711(15) Uani 1 1 d . . . . .
O7 O 1.5077(4) 0.7560(4) 0.6779(2) 0.0589(13) Uani 1 1 d . . . . .
O8 O 1.5270(4) 0.8983(4) 0.71429(19) 0.0572(12) Uani 1 1 d . . . . .
O9 O 1.2825(4) 0.6077(3) 0.35996(17) 0.0485(10) Uani 1 1 d . . . . .
O10 O 1.2110(9) 0.6527(11) 0.4497(5) 0.081(4) Uani 0.5 1 d . . P C 1
O11 O 1.2597(8) 0.7184(8) 0.4476(4) 0.061(3) Uani 0.5 1 d . . P C 2
O12 O 1.3760(11) 0.7197(8) 0.4300(4) 0.079(4) Uani 0.5 1 d . . P C 1
O13 O 1.4308(7) 0.6541(7) 0.4315(4) 0.054(2) Uani 0.5 1 d . . P C 2
N1 N -0.1113(3) 0.5481(3) -0.27179(15) 0.0266(9) Uani 1 1 d . . . . .
N2 N -0.0605(3) 0.4303(3) -0.20844(16) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.0516(3) 0.4917(2) -0.10679(15) 0.0234(8) Uani 1 1 d . . . . .
N4 N -0.2533(4) 1.0812(3) -0.11177(18) 0.0320(10) Uani 1 1 d . . . . .
N5 N 0.3482(3) 0.5114(3) 0.22204(16) 0.0259(8) Uani 1 1 d . . . . .
N6 N 0.2996(3) 0.6352(3) 0.16270(16) 0.0262(9) Uani 1 1 d . . . . .
N7 N 0.1973(3) 0.5787(3) 0.05812(16) 0.0257(9) Uani 1 1 d . . . . .
N8 N 0.4950(4) -0.0211(3) 0.06184(19) 0.0343(10) Uani 1 1 d . . . . .
N9 N 0.6067(3) 1.0079(3) 0.45175(16) 0.0247(8) Uani 1 1 d . . . . .
N10 N 0.6094(3) 0.8259(3) 0.40862(17) 0.0307(9) Uani 1 1 d . . . . .
N11 N 0.4718(4) 0.7430(3) 0.31909(17) 0.0320(10) Uani 1 1 d . . . . .
N12 N 0.0442(4) 1.2843(4) 0.4033(3) 0.0490(13) Uani 1 1 d . . . . .
N13 N 0.9061(3) 0.9211(3) 0.50922(16) 0.0237(8) Uani 1 1 d . . . . .
N14 N 0.8708(3) 0.8384(3) 0.39976(16) 0.0285(9) Uani 1 1 d . . . . .
N15 N 1.0015(4) 0.7057(3) 0.34795(18) 0.0371(11) Uani 1 1 d . . . . .
N16 N 1.4771(4) 0.8323(4) 0.6855(2) 0.0433(12) Uani 1 1 d . . . . .
C1 C -0.1553(4) 0.6025(4) -0.3006(2) 0.0331(12) Uani 1 1 d . . . . .
H1 H -0.1719 0.5799 -0.3390 0.040 Uiso 1 1 calc R . . . .
C2 C -0.1778(4) 0.6905(3) -0.27693(19) 0.0284(10) Uani 1 1 d . . . . .
H2 H -0.2101 0.7266 -0.2988 0.034 Uiso 1 1 calc R . . . .
C3 C -0.1529(4) 0.7262(3) -0.22091(18) 0.0218(9) Uani 1 1 d . . . . .
C4 C -0.1062(4) 0.6694(3) -0.19109(18) 0.0214(9) Uani 1 1 d . . . . .
H4 H -0.0876 0.6906 -0.1528 0.026 Uiso 1 1 calc R . . . .
C5 C -0.0871(4) 0.5819(3) -0.21764(18) 0.0206(9) Uani 1 1 d . . . . .
C6 C -0.1771(4) 0.8192(3) -0.19320(18) 0.0222(9) Uani 1 1 d . . . . .
C7 C -0.2626(4) 0.8614(3) -0.2135(2) 0.0259(10) Uani 1 1 d . . . . .
H7 H -0.3037 0.8305 -0.2458 0.031 Uiso 1 1 calc R . . . .
C8 C -0.2882(4) 0.9472(3) -0.1873(2) 0.0279(10) Uani 1 1 d . . . . .
H8 H -0.3466 0.9756 -0.2008 0.034 Uiso 1 1 calc R . . . .
C9 C -0.2256(4) 0.9904(3) -0.1406(2) 0.0268(10) Uani 1 1 d . . . . .
C10 C -0.1394(4) 0.9519(3) -0.1197(2) 0.0280(10) Uani 1 1 d . . . . .
H10 H -0.0975 0.9839 -0.0879 0.034 Uiso 1 1 calc R . . . .
C11 C -0.1159(4) 0.8656(3) -0.14620(19) 0.0255(10) Uani 1 1 d . . . . .
H11 H -0.0575 0.8376 -0.1324 0.031 Uiso 1 1 calc R . . . .
C12 C -0.0424(4) 0.5186(3) -0.18641(18) 0.0212(9) Uani 1 1 d . . . . .
C13 C 0.0149(4) 0.5490(3) -0.13564(18) 0.0219(9) Uani 1 1 d . . . . .
H13 H 0.0282 0.6119 -0.1213 0.026 Uiso 1 1 calc R . . . .
C14 C -0.0203(4) 0.3734(3) -0.1805(2) 0.0291(11) Uani 1 1 d . . . . .
H14 H -0.0299 0.3106 -0.1960 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0346(4) 0.4024(3) -0.12994(19) 0.0271(10) Uani 1 1 d . . . . .
H15 H 0.0609 0.3596 -0.1111 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3325(4) 0.4818(3) 0.16697(19) 0.0227(9) Uani 1 1 d . . . . .
C17 C 0.3564(4) 0.3961(3) 0.13961(19) 0.0231(9) Uani 1 1 d . . . . .
H17 H 0.3432 0.3774 0.1008 0.028 Uiso 1 1 calc R . . . .
C18 C 0.4000(4) 0.3368(3) 0.16883(19) 0.0233(9) Uani 1 1 d . . . . .
C19 C 0.4166(4) 0.3689(3) 0.2257(2) 0.0282(10) Uani 1 1 d . . . . .
H19 H 0.4462 0.3315 0.2475 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3898(4) 0.4552(3) 0.2501(2) 0.0302(11) Uani 1 1 d . . . . .
H20 H 0.4016 0.4755 0.2889 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4256(4) 0.2446(3) 0.14056(19) 0.0243(10) Uani 1 1 d . . . . .
C22 C 0.3642(4) 0.1978(3) 0.0935(2) 0.0263(10) Uani 1 1 d . . . . .
H22 H 0.3065 0.2260 0.0792 0.032 Uiso 1 1 calc R . . . .
C23 C 0.3869(4) 0.1112(3) 0.0676(2) 0.0287(10) Uani 1 1 d . . . . .
H23 H 0.3453 0.0793 0.0357 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4718(4) 0.0717(3) 0.0893(2) 0.0301(11) Uani 1 1 d . . . . .
C25 C 0.5336(4) 0.1156(3) 0.1357(2) 0.0314(11) Uani 1 1 d . . . . .
H25 H 0.5908 0.0866 0.1498 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5109(4) 0.2025(3) 0.1613(2) 0.0290(11) Uani 1 1 d . . . . .
H26 H 0.5532 0.2338 0.1931 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2892(4) 0.5470(3) 0.13722(18) 0.0220(9) Uani 1 1 d . . . . .
C28 C 0.2375(4) 0.5194(3) 0.08464(18) 0.0221(9) Uani 1 1 d . . . . .
H28 H 0.2307 0.4570 0.0673 0.027 Uiso 1 1 calc R . . . .
C29 C 0.2602(4) 0.6936(3) 0.1357(2) 0.0305(11) Uani 1 1 d . . . . .
H29 H 0.2672 0.7561 0.1527 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2095(4) 0.6663(3) 0.0835(2) 0.0276(10) Uani 1 1 d . . . . .
H30 H 0.1830 0.7101 0.0655 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6001(4) 1.0952(3) 0.47759(19) 0.0281(10) Uani 1 1 d . . . . .
H31 H 0.6578 1.1238 0.5024 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5123(4) 1.1449(3) 0.4694(2) 0.0328(11) Uani 1 1 d . . . . .
H32 H 0.5110 1.2064 0.4881 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4269(4) 1.1041(3) 0.4339(2) 0.0282(10) Uani 1 1 d . . . . .
C34 C 0.4327(4) 1.0132(3) 0.40838(19) 0.0249(10) Uani 1 1 d . . . . .
H34 H 0.3745 0.9826 0.3847 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5231(4) 0.9675(3) 0.41741(18) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.3308(4) 1.1541(3) 0.4244(2) 0.0294(11) Uani 1 1 d . . . . .
C37 C 0.3010(5) 1.2267(4) 0.4655(2) 0.0356(12) Uani 1 1 d . . . . .
H37 H 0.3452 1.2466 0.4984 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2077(5) 1.2698(4) 0.4584(3) 0.0409(14) Uani 1 1 d . . . . .
H38 H 0.1872 1.3186 0.4864 0.049 Uiso 1 1 calc R . . . .
C39 C 0.1456(4) 1.2405(4) 0.4104(3) 0.0381(13) Uani 1 1 d . . . . .
C40 C 0.1729(4) 1.1700(4) 0.3684(2) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.1285 1.1517 0.3353 0.045 Uiso 1 1 calc R . . . .
C41 C 0.2660(4) 1.1268(4) 0.3755(2) 0.0308(11) Uani 1 1 d . . . . .
H41 H 0.2861 1.0785 0.3471 0.037 Uiso 1 1 calc R . . . .
C42 C 0.5324(4) 0.8716(3) 0.38943(19) 0.0258(10) Uani 1 1 d . . . . .
C43 C 0.4653(4) 0.8297(3) 0.34422(19) 0.0287(10) Uani 1 1 d . . . . .
H43 H 0.4128 0.8638 0.3306 0.034 Uiso 1 1 calc R . . . .
C44 C 0.5478(4) 0.6978(3) 0.3384(2) 0.0332(12) Uani 1 1 d . . . . .
H44 H 0.5551 0.6360 0.3217 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6166(4) 0.7408(3) 0.3831(2) 0.0280(11) Uani 1 1 d . . . . .
H45 H 0.6710 0.7074 0.3958 0.034 Uiso 1 1 calc R . . . .
C46 C 0.9271(4) 0.9664(3) 0.56190(19) 0.0247(10) Uani 1 1 d . . . . .
H46 H 0.8775 1.0085 0.5783 0.030 Uiso 1 1 calc R . . . .
C47 C 1.0169(4) 0.9548(3) 0.59328(19) 0.0283(10) Uani 1 1 d . . . . .
H47 H 1.0283 0.9887 0.6302 0.034 Uiso 1 1 calc R . . . .
C48 C 1.0906(4) 0.8934(3) 0.57059(19) 0.0260(10) Uani 1 1 d . . . . .
C49 C 1.0706(4) 0.8473(3) 0.51519(19) 0.0253(10) Uani 1 1 d . . . . .
H49 H 1.1199 0.8059 0.4977 0.030 Uiso 1 1 calc R . . . .
C50 C 0.9784(4) 0.8625(3) 0.48614(19) 0.0252(10) Uani 1 1 d . . . . .
C51 C 1.1883(4) 0.8760(3) 0.60183(19) 0.0264(10) Uani 1 1 d . . . . .
C52 C 1.2409(4) 0.9459(4) 0.64203(19) 0.0300(11) Uani 1 1 d . . . . .
H52 H 1.2115 1.0035 0.6506 0.036 Uiso 1 1 calc R . . . .
C53 C 1.3359(4) 0.9313(4) 0.6695(2) 0.0340(12) Uani 1 1 d . . . . .
H53 H 1.3722 0.9786 0.6964 0.041 Uiso 1 1 calc R . . . .
C54 C 1.3753(4) 0.8478(4) 0.6568(2) 0.0335(12) Uani 1 1 d . . . . .
C55 C 1.3244(4) 0.7758(4) 0.6183(2) 0.0338(12) Uani 1 1 d . . . . .
H55 H 1.3531 0.7179 0.6112 0.041 Uiso 1 1 calc R . . . .
C56 C 1.2308(4) 0.7912(4) 0.5906(2) 0.0311(11) Uani 1 1 d . . . . .
H56 H 1.1952 0.7434 0.5637 0.037 Uiso 1 1 calc R . . . .
C57 C 0.9557(4) 0.8148(3) 0.42717(19) 0.0259(10) Uani 1 1 d . . . . .
C58 C 1.0204(5) 0.7493(4) 0.4009(2) 0.0375(13) Uani 1 1 d . . . . .
H58 H 1.0807 0.7345 0.4211 0.045 Uiso 1 1 calc R . . . .
C59 C 0.9152(4) 0.7280(3) 0.3212(2) 0.0306(11) Uani 1 1 d . . . . .
H59 H 0.8977 0.6975 0.2840 0.037 Uiso 1 1 calc R . . . .
C60 C 0.8512(4) 0.7948(3) 0.3468(2) 0.0287(10) Uani 1 1 d . . . . .
H60 H 0.7915 0.8103 0.3265 0.034 Uiso 1 1 calc R . . . .
C61 C 1.3783(13) 0.5579(11) 0.4384(5) 0.056(4) Uani 0.5 1 d . . P B 1
C62 C 1.278(2) 0.5575(13) 0.4510(7) 0.090(7) Uani 0.5 1 d . . P A 2
S3 S -0.08257(11) 0.70158(8) -0.00767(5) 0.0292(3) Uani 1 1 d . . . . .
F1 F -0.0487(3) 0.8758(2) 0.01010(16) 0.0515(9) Uani 1 1 d . . . . .
F2 F -0.0593(3) 0.8270(2) 0.08363(13) 0.0529(9) Uani 1 1 d . . . . .
F3 F -0.2023(3) 0.8349(2) 0.03381(15) 0.0520(9) Uani 1 1 d . . . . .
O26 O -0.1344(3) 0.6999(2) -0.06061(13) 0.0286(7) Uani 1 1 d . . . . .
O27 O -0.1366(4) 0.6460(3) 0.02275(16) 0.0503(11) Uani 1 1 d . . . . .
O28 O 0.0319(3) 0.6951(3) -0.00704(17) 0.0476(11) Uani 1 1 d . . . . .
C66 C -0.0991(5) 0.8163(4) 0.0324(2) 0.0363(13) Uani 1 1 d . . . . .
S4 S 0.71459(16) 0.55629(14) 0.22883(9) 0.0410(4) Uani 0.75 1 d . . P D 1
F16 F 0.5554(4) 0.5528(4) 0.1553(2) 0.0696(17) Uani 0.75 1 d . . P D 1
F17 F 0.6427(7) 0.4349(5) 0.1400(3) 0.102(3) Uani 0.75 1 d . . P D 1
F18 F 0.7105(4) 0.5553(6) 0.1233(2) 0.081(2) Uani 0.75 1 d . . P D 1
O16 O 0.6431(10) 0.5166(6) 0.2593(5) 0.067(2) Uani 0.75 1 d . . P D 1
O17 O 0.8208(7) 0.5261(5) 0.2270(4) 0.059(2) Uani 0.75 1 d . . P D 1
O18 O 0.7046(5) 0.6558(6) 0.2439(3) 0.0532(17) Uani 0.75 1 d . . P D 1
C64 C 0.6549(7) 0.5222(7) 0.1582(4) 0.059(3) Uani 0.75 1 d . . P D 1
S2 S 0.19365(12) 0.86090(9) 0.28345(6) 0.0373(3) Uani 1 1 d . . . . .
F4 F 0.0842(3) 0.8711(2) 0.19288(15) 0.0542(9) Uani 1 1 d . . . . .
F5 F -0.0093(3) 0.8753(3) 0.26293(19) 0.0654(12) Uani 1 1 d . . . . .
F6 F 0.0873(3) 0.9912(2) 0.25761(17) 0.0557(10) Uani 1 1 d . . . . .
O22 O 0.1794(3) 0.7647(2) 0.26556(16) 0.0413(9) Uani 1 1 d . . . . .
O23 O 0.1791(5) 0.8972(3) 0.34032(19) 0.0750(17) Uani 1 1 d . . . . .
O24 O 0.2850(4) 0.8970(4) 0.2634(3) 0.0776(18) Uani 1 1 d . . . . .
C65 C 0.0826(5) 0.9011(4) 0.2466(3) 0.0405(13) Uani 1 1 d . . . . .
S5 S 0.6654(6) 0.6013(6) 0.2037(3) 0.0616(16) Uani 0.25 1 d D U P E 2
F13 F 0.657(3) 0.4888(17) 0.2639(12) 0.067(2) Uani 0.25 1 d D U P E 2
F14 F 0.810(2) 0.4924(19) 0.2166(13) 0.076(5) Uani 0.25 1 d D U P E 2
F15 F 0.6680(18) 0.4247(15) 0.1734(10) 0.084(4) Uani 0.25 1 d D U P E 2
O19 O 0.7407(16) 0.6517(19) 0.2352(11) 0.0532(17) Uani 0.25 1 d D U P E 2
O20 O 0.5584(13) 0.5994(15) 0.1951(9) 0.069(4) Uani 0.25 1 d D U P E 2
O21 O 0.7170(16) 0.6083(15) 0.1583(8) 0.066(3) Uani 0.25 1 d D U P E 2
C63 C 0.7025(18) 0.495(2) 0.2164(9) 0.068(3) Uani 0.25 1 d D U P E 2
O15 O 0.8127(4) 0.6220(3) 0.4167(2) 0.0631(13) Uani 1 1 d . U . . .
C70 C 0.7054(13) 0.4907(10) 0.3898(7) 0.117(5) Uani 0.75 1 d D U P F 1
H70A H 0.7111 0.4451 0.4114 0.176 Uiso 0.75 1 calc GR . P F 1
H70B H 0.6873 0.4613 0.3511 0.176 Uiso 0.75 1 calc GR . P F 1
H70C H 0.6493 0.5315 0.4037 0.176 Uiso 0.75 1 calc GR . P F 1
C71 C 0.8100(10) 0.5431(7) 0.3948(5) 0.072(3) Uani 0.75 1 d D U P F 1
C72 C 0.9037(14) 0.4975(9) 0.3682(7) 0.105(4) Uani 0.75 1 d D U P F 1
H72A H 0.9002 0.4988 0.3292 0.157 Uiso 0.75 1 calc GR . P F 1
H72B H 0.9021 0.4349 0.3715 0.157 Uiso 0.75 1 calc GR . P F 1
H72C H 0.9701 0.5288 0.3864 0.157 Uiso 0.75 1 calc GR . P F 1
C73 C 0.820(4) 0.468(3) 0.367(2) 0.116(17) Uani 0.25 1 d D U P F 2
H73A H 0.7460 0.4510 0.3733 0.175 Uiso 0.25 1 calc GR . P F 2
H73B H 0.8663 0.4193 0.3704 0.175 Uiso 0.25 1 calc GR . P F 2
H73C H 0.8229 0.4806 0.3308 0.175 Uiso 0.25 1 calc GR . P F 2
C74 C 0.858(3) 0.554(2) 0.4119(15) 0.067(7) Uani 0.25 1 d D U P F 2
C75 C 0.974(3) 0.541(2) 0.4326(14) 0.067(6) Uani 0.25 1 d D U P F 2
H75A H 1.0208 0.5348 0.4020 0.101 Uiso 0.25 1 calc GR . P F 2
H75B H 0.9751 0.4874 0.4473 0.101 Uiso 0.25 1 calc GR . P F 2
H75C H 0.9989 0.5940 0.4617 0.101 Uiso 0.25 1 calc GR . P F 2
O29 O 1.3294(4) 1.1319(3) 0.7338(2) 0.0626(13) Uani 1 1 d . . . . .
C79 C 1.2603(6) 1.1768(7) 0.8214(4) 0.081(3) Uani 1 1 d . . . . .
H79A H 1.1910 1.1586 0.8010 0.122 Uiso 1 1 calc GR . . . .
H79B H 1.2612 1.2408 0.8398 0.122 Uiso 1 1 calc GR . . . .
H79C H 1.2715 1.1413 0.8489 0.122 Uiso 1 1 calc GR . . . .
C80 C 1.3471(6) 1.1613(5) 0.7825(3) 0.0509(16) Uani 1 1 d . . . . .
C81 C 1.4605(6) 1.1868(7) 0.8078(3) 0.071(2) Uani 1 1 d . . . . .
H81A H 1.5119 1.1560 0.7826 0.106 Uiso 1 1 calc GR . . . .
H81B H 1.4687 1.1688 0.8429 0.106 Uiso 1 1 calc GR . . . .
H81C H 1.4739 1.2520 0.8143 0.106 Uiso 1 1 calc GR . . . .
O14 O 1.2950(4) 0.8356(5) 0.7666(2) 0.0779(18) Uani 1 1 d . . . . .
C76 C 1.1147(6) 0.8695(6) 0.7646(3) 0.069(2) Uani 1 1 d . . . . .
H76A H 1.1446 0.9316 0.7750 0.103 Uiso 1 1 calc GR . . . .
H76B H 1.0669 0.8593 0.7926 0.103 Uiso 1 1 calc GR . . . .
H76C H 1.0742 0.8593 0.7290 0.103 Uiso 1 1 calc GR . . . .
C77 C 1.2024(5) 0.8068(5) 0.7607(2) 0.0496(16) Uani 1 1 d . . . . .
C78 C 1.1739(7) 0.7086(6) 0.7506(3) 0.074(2) Uani 1 1 d . . . . .
H78A H 1.2386 0.6747 0.7436 0.111 Uiso 1 1 calc GR . . . .
H78B H 1.1226 0.6907 0.7185 0.111 Uiso 1 1 calc GR . . . .
H78C H 1.1416 0.6960 0.7830 0.111 Uiso 1 1 calc GR . . . .
O25 O 0.1127(3) 0.7677(3) -0.11604(19) 0.0496(11) Uani 1 1 d . . . . .
C67 C 0.2645(5) 0.7563(4) -0.0572(3) 0.0463(15) Uani 1 1 d . . . . .
H67A H 0.2490 0.6914 -0.0704 0.069 Uiso 1 1 calc GR . . . .
H67B H 0.2641 0.7729 -0.0170 0.069 Uiso 1 1 calc GR . . . .
H67C H 0.3350 0.7721 -0.0684 0.069 Uiso 1 1 calc GR . . . .
C68 C 0.1806(5) 0.8061(4) -0.0816(2) 0.0383(13) Uani 1 1 d . . . . .
C69 C 0.1847(5) 0.9063(4) -0.0602(3) 0.0491(16) Uani 1 1 d . . . . .
H69A H 0.1298 0.9322 -0.0805 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.2555 0.9314 -0.0653 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.1715 0.9209 -0.0210 0.074 Uiso 1 1 calc GR . . . .
C82 C 0.4722(6) 0.4554(4) 0.0019(3) 0.0531(16) Uani 1 1 d . . . . .
H82A H 0.4690 0.4546 0.0412 0.064 Uiso 1 1 calc R . . . .
H82B H 0.3976 0.4530 -0.0139 0.064 Uiso 1 1 calc R . . . .
C83 C 0.5259(7) 0.3718(5) -0.0274(3) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.5297 0.3725 -0.0667 0.077 Uiso 1 1 calc R . . . .
H83B H 0.6001 0.3733 -0.0114 0.077 Uiso 1 1 calc R . . . .
C84 C 0.4690(8) 0.2871(5) -0.0234(4) 0.081(3) Uani 1 1 d . . . . .
H84A H 0.5012 0.2358 -0.0470 0.121 Uiso 1 1 calc GR . . . .
H84B H 0.3934 0.2881 -0.0354 0.121 Uiso 1 1 calc GR . . . .
H84C H 0.4747 0.2814 0.0148 0.121 Uiso 1 1 calc GR . . . .
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'
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
N3 Ag1 N7 178.97(16) . .
N6 Ag2 N5 71.89(13) . .
N11 Ag2 N5 123.81(15) . .
N11 Ag2 N6 145.15(16) . .
N9 Ag3 N10 71.34(14) . .
N9 Ag3 N13 148.29(14) . .
N9 Ag3 N14 135.74(14) . .
N13 Ag3 N10 137.18(14) . .
N13 Ag3 N14 71.32(13) . .
N14 Ag3 N10 84.26(14) . .
N1 Ag4 O9 91.89(14) 2_665 .
N1 Ag4 N2 71.11(13) 2_665 2_665
N2 Ag4 O9 134.95(14) 2_665 .
N15 Ag4 O9 111.80(15) . .
N15 Ag4 N1 136.82(17) . 2_665
N15 Ag4 N2 108.57(15) . 2_665
O9 S1 O10 109.7(6) . .
O9 S1 O13 112.6(4) . .
O9 S1 C61 103.7(5) . .
O9 S1 C62 105.7(6) . .
O10 S1 C61 104.9(7) . .
O11 S1 O9 120.5(5) . .
O11 S1 O13 111.1(6) . .
O11 S1 C62 104.3(10) . .
O12 S1 O9 114.8(5) . .
O12 S1 O10 113.9(9) . .
O12 S1 C61 108.8(9) . .
O13 S1 C62 100.0(10) . .
S1 O9 Ag4 131.1(3) . .
C1 N1 Ag4 122.8(3) . 2_665
C1 N1 C5 117.7(4) . .
C5 N1 Ag4 117.9(3) . 2_665
C12 N2 Ag4 114.2(3) . 2_665
C14 N2 Ag4 125.4(3) . 2_665
C14 N2 C12 117.5(4) . .
C13 N3 Ag1 123.0(3) . .
C13 N3 C15 117.2(4) . .
C15 N3 Ag1 119.6(3) . .
O1 N4 O2 123.7(4) . .
O1 N4 C9 118.1(4) . .
O2 N4 C9 118.2(4) . .
C16 N5 Ag2 115.4(3) . .
C20 N5 Ag2 123.8(3) . .
C20 N5 C16 117.6(4) . .
C27 N6 Ag2 115.9(3) . .
C29 N6 Ag2 125.3(3) . .
C29 N6 C27 117.5(4) . .
C28 N7 Ag1 120.9(3) . .
C28 N7 C30 117.6(4) . .
C30 N7 Ag1 121.5(3) . .
O3 N8 C24 118.4(4) . .
O4 N8 O3 123.4(4) . .
O4 N8 C24 118.1(5) . .
C31 N9 Ag3 122.4(3) . .
C31 N9 C35 118.0(4) . .
C35 N9 Ag3 119.5(3) . .
C42 N10 Ag3 110.4(3) . .
C45 N10 Ag3 128.1(3) . .
C45 N10 C42 117.2(4) . .
C43 N11 Ag2 123.9(3) . .
C44 N11 Ag2 118.4(3) . .
C44 N11 C43 117.3(4) . .
O5 N12 O6 123.8(5) . .
O5 N12 C39 118.4(6) . .
O6 N12 C39 117.7(6) . .
C46 N13 Ag3 122.6(3) . .
C46 N13 C50 117.7(4) . .
C50 N13 Ag3 119.5(3) . .
C57 N14 Ag3 112.0(3) . .
C57 N14 C60 117.4(4) . .
C60 N14 Ag3 128.8(3) . .
C58 N15 Ag4 122.2(4) . .
C59 N15 Ag4 121.0(3) . .
C59 N15 C58 116.7(4) . .
O7 N16 O8 124.0(5) . .
O7 N16 C54 118.7(5) . .
O8 N16 C54 117.3(5) . .
N1 C1 H1 118.7 . .
N1 C1 C2 122.7(4) . .
C2 C1 H1 118.7 . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.1(4) . .
C3 C2 H2 120.0 . .
C2 C3 C6 122.3(4) . .
C4 C3 C2 117.0(4) . .
C4 C3 C6 120.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.2 . .
N1 C5 C4 123.0(4) . .
N1 C5 C12 116.3(4) . .
C4 C5 C12 120.7(4) . .
C7 C6 C3 120.3(4) . .
C11 C6 C3 120.5(4) . .
C11 C6 C7 119.2(4) . .
C6 C7 H7 119.4 . .
C8 C7 C6 121.1(4) . .
C8 C7 H7 119.4 . .
C7 C8 H8 121.1 . .
C7 C8 C9 117.7(4) . .
C9 C8 H8 121.1 . .
C8 C9 N4 118.2(4) . .
C10 C9 N4 118.7(4) . .
C10 C9 C8 123.1(4) . .
C9 C10 H10 120.9 . .
C11 C10 C9 118.2(5) . .
C11 C10 H10 120.9 . .
C6 C11 H11 119.7 . .
C10 C11 C6 120.6(4) . .
C10 C11 H11 119.7 . .
N2 C12 C5 117.4(4) . .
N2 C12 C13 120.8(4) . .
C13 C12 C5 121.8(4) . .
N3 C13 C12 121.5(4) . .
N3 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
N2 C14 H14 118.8 . .
N2 C14 C15 122.3(4) . .
C15 C14 H14 118.8 . .
N3 C15 C14 120.6(4) . .
N3 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N5 C16 C17 122.3(4) . .
N5 C16 C27 116.0(4) . .
C17 C16 C27 121.7(4) . .
C16 C17 H17 119.9 . .
C16 C17 C18 120.3(4) . .
C18 C17 H17 119.9 . .
C17 C18 C21 121.3(4) . .
C19 C18 C17 116.5(4) . .
C19 C18 C21 122.2(4) . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.8(4) . .
C20 C19 H19 120.1 . .
N5 C20 C19 123.4(4) . .
N5 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C22 C21 C18 120.6(4) . .
C22 C21 C26 119.3(4) . .
C26 C21 C18 120.1(4) . .
C21 C22 H22 119.7 . .
C23 C22 C21 120.6(4) . .
C23 C22 H22 119.7 . .
C22 C23 H23 120.8 . .
C22 C23 C24 118.4(5) . .
C24 C23 H23 120.8 . .
C23 C24 N8 118.3(5) . .
C25 C24 N8 119.3(4) . .
C25 C24 C23 122.5(5) . .
C24 C25 H25 120.6 . .
C24 C25 C26 118.9(5) . .
C26 C25 H25 120.6 . .
C21 C26 H26 119.9 . .
C25 C26 C21 120.2(5) . .
C25 C26 H26 119.9 . .
N6 C27 C16 117.8(4) . .
N6 C27 C28 120.3(4) . .
C28 C27 C16 121.9(4) . .
N7 C28 C27 121.6(4) . .
N7 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
N6 C29 H29 118.9 . .
N6 C29 C30 122.1(4) . .
C30 C29 H29 118.9 . .
N7 C30 C29 120.9(4) . .
N7 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
N9 C31 H31 118.6 . .
N9 C31 C32 122.7(5) . .
C32 C31 H31 118.6 . .
C31 C32 H32 120.2 . .
C33 C32 C31 119.6(5) . .
C33 C32 H32 120.2 . .
C32 C33 C34 117.6(5) . .
C32 C33 C36 121.6(5) . .
C34 C33 C36 120.9(5) . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.3(4) . .
C35 C34 H34 119.9 . .
N9 C35 C34 121.9(4) . .
N9 C35 C42 116.9(4) . .
C34 C35 C42 121.2(4) . .
C37 C36 C33 120.3(5) . .
C41 C36 C33 120.5(5) . .
C41 C36 C37 119.1(5) . .
C36 C37 H37 119.7 . .
C38 C37 C36 120.7(5) . .
C38 C37 H37 119.7 . .
C37 C38 H38 120.7 . .
C39 C38 C37 118.6(5) . .
C39 C38 H38 120.7 . .
C38 C39 N12 118.9(5) . .
C38 C39 C40 122.6(5) . .
C40 C39 N12 118.4(6) . .
C39 C40 H40 120.6 . .
C41 C40 C39 118.7(5) . .
C41 C40 H40 120.6 . .
C36 C41 H41 119.9 . .
C40 C41 C36 120.2(5) . .
C40 C41 H41 119.9 . .
N10 C42 C35 118.1(4) . .
N10 C42 C43 120.2(4) . .
C43 C42 C35 121.7(4) . .
N11 C43 C42 122.3(5) . .
N11 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
N11 C44 H44 119.9 . .
N11 C44 C45 120.1(4) . .
C45 C44 H44 119.9 . .
N10 C45 C44 122.8(5) . .
N10 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
N13 C46 H46 118.3 . .
N13 C46 C47 123.4(4) . .
C47 C46 H46 118.3 . .
C46 C47 H47 120.2 . .
C46 C47 C48 119.6(4) . .
C48 C47 H47 120.2 . .
C47 C48 C49 117.4(4) . .
C47 C48 C51 123.0(4) . .
C49 C48 C51 119.6(4) . .
C48 C49 H49 120.1 . .
C50 C49 C48 119.7(4) . .
C50 C49 H49 120.1 . .
N13 C50 C49 122.2(4) . .
N13 C50 C57 117.1(4) . .
C49 C50 C57 120.7(4) . .
C52 C51 C48 120.1(4) . .
C56 C51 C48 120.6(4) . .
C56 C51 C52 119.2(5) . .
C51 C52 H52 119.8 . .
C53 C52 C51 120.5(5) . .
C53 C52 H52 119.8 . .
C52 C53 H53 120.8 . .
C54 C53 C52 118.4(5) . .
C54 C53 H53 120.8 . .
C53 C54 N16 118.6(5) . .
C53 C54 C55 123.1(5) . .
C55 C54 N16 118.3(5) . .
C54 C55 H55 121.0 . .
C56 C55 C54 118.0(5) . .
C56 C55 H55 121.0 . .
C51 C56 H56 119.7 . .
C55 C56 C51 120.7(5) . .
C55 C56 H56 119.7 . .
N14 C57 C50 118.0(4) . .
N14 C57 C58 120.4(4) . .
C58 C57 C50 121.6(4) . .
N15 C58 C57 122.6(5) . .
N15 C58 H58 118.7 . .
C57 C58 H58 118.7 . .
N15 C59 H59 119.5 . .
N15 C59 C60 121.1(4) . .
C60 C59 H59 119.5 . .
N14 C60 C59 121.8(5) . .
N14 C60 H60 119.1 . .
C59 C60 H60 119.1 . .
F8 C61 S1 111.1(12) . .
F8 C61 F9 111.9(13) . .
F8 C61 F10 104(5) . .
F9 C61 S1 111.6(10) . .
F9 C61 F10 101(10) . .
F10 C61 S1 117(6) . .
F7 C62 S1 113(7) . .
F7 C62 F11 102(6) . .
F7 C62 F12 112(10) . .
F11 C62 S1 107.2(16) . .
F12 C62 S1 114.5(12) . .
F12 C62 F11 106.3(19) . .
O26 S3 O27 114.1(2) . .
O26 S3 O28 115.1(2) . .
O26 S3 C66 103.9(2) . .
O27 S3 C66 103.6(3) . .
O28 S3 O27 114.8(3) . .
O28 S3 C66 103.3(2) . .
F1 C66 S3 110.4(4) . .
F1 C66 F3 108.1(4) . .
F2 C66 S3 111.0(4) . .
F2 C66 F1 108.2(5) . .
F2 C66 F3 108.2(5) . .
F3 C66 S3 111.0(4) . .
O16 S4 O17 116.9(6) . .
O16 S4 O18 108.6(4) . .
O16 S4 C64 103.5(6) . .
O17 S4 O18 116.0(4) . .
O17 S4 C64 106.3(5) . .
O18 S4 C64 103.8(5) . .
F16 C64 S4 110.5(6) . .
F17 C64 S4 113.1(8) . .
F17 C64 F16 105.1(8) . .
F17 C64 F18 108.9(8) . .
F18 C64 S4 112.2(6) . .
F18 C64 F16 106.5(9) . .
O22 S2 C65 103.3(3) . .
O23 S2 O22 115.3(3) . .
O23 S2 C65 104.9(3) . .
O24 S2 O22 113.8(3) . .
O24 S2 O23 114.6(4) . .
O24 S2 C65 102.9(3) . .
F4 C65 S2 111.9(4) . .
F4 C65 F5 109.2(5) . .
F4 C65 F6 107.8(5) . .
F5 C65 S2 109.8(4) . .
F5 C65 F6 107.6(5) . .
F6 C65 S2 110.5(4) . .
O19 S5 O20 138.4(16) . .
O19 S5 O21 90.3(16) . .
O19 S5 C63 97.8(17) . .
O20 S5 O21 112.2(15) . .
O20 S5 C63 108.7(13) . .
O21 S5 C63 104.7(13) . .
F13 C63 S5 106.2(18) . .
F13 C63 F15 111(3) . .
F14 C63 S5 108(2) . .
F14 C63 F13 116(3) . .
F14 C63 F15 103(2) . .
F15 C63 S5 112(2) . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
O15 C71 C70 118.1(10) . .
O15 C71 C72 122.8(11) . .
C72 C71 C70 118.8(11) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
O15 C74 C73 121(3) . .
O15 C74 C75 128(2) . .
C75 C74 C73 108(3) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
O29 C80 C79 122.3(7) . .
O29 C80 C81 121.7(7) . .
C79 C80 C81 116.0(6) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C77 C76 H76A 109.5 . .
C77 C76 H76B 109.5 . .
C77 C76 H76C 109.5 . .
O14 C77 C76 120.1(7) . .
O14 C77 C78 121.7(7) . .
C76 C77 C78 118.3(6) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C68 C67 H67A 109.5 . .
C68 C67 H67B 109.5 . .
C68 C67 H67C 109.5 . .
O25 C68 C67 122.2(5) . .
O25 C68 C69 121.5(5) . .
C69 C68 C67 116.3(5) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C82 C82 H82A 108.6 2_665 .
C82 C82 H82B 108.6 2_665 .
H82A C82 H82B 107.6 . .
C83 C82 C82 114.6(7) . 2_665
C83 C82 H82A 108.6 . .
C83 C82 H82B 108.6 . .
C82 C83 H83A 109.0 . .
C82 C83 H83B 109.0 . .
H83A C83 H83B 107.8 . .
C84 C83 C82 113.0(7) . .
C84 C83 H83A 109.0 . .
C84 C83 H83B 109.0 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.155(4) .
Ag1 N7 2.159(4) .
Ag2 N5 2.341(4) .
Ag2 N6 2.310(4) .
Ag2 N11 2.203(4) .
Ag3 N9 2.237(4) .
Ag3 N10 2.461(4) .
Ag3 N13 2.243(4) .
Ag3 N14 2.452(4) .
Ag4 O9 2.475(4) .
Ag4 N1 2.310(4) 2_665
Ag4 N2 2.389(4) 2_665
Ag4 N15 2.230(4) .
S1 O9 1.457(4) .
S1 O10 1.504(11) .
S1 O11 1.398(9) .
S1 O12 1.357(10) .
S1 O13 1.517(9) .
S1 C61 1.746(13) .
S1 C62 1.758(17) .
F7 C62 1.23(13) .
F8 C61 1.279(18) .
F9 C61 1.310(15) .
F10 C61 1.38(10) .
F11 C62 1.35(3) .
F12 C62 1.322(18) .
O1 N4 1.223(6) .
O2 N4 1.227(6) .
O3 N8 1.231(6) .
O4 N8 1.228(6) .
O5 N12 1.220(7) .
O6 N12 1.233(7) .
O7 N16 1.217(7) .
O8 N16 1.225(7) .
N1 Ag4 2.310(4) 2_665
N1 C1 1.337(6) .
N1 C5 1.347(6) .
N2 Ag4 2.389(4) 2_665
N2 C12 1.343(6) .
N2 C14 1.333(6) .
N3 C13 1.338(6) .
N3 C15 1.359(6) .
N4 C9 1.471(6) .
N5 C16 1.348(6) .
N5 C20 1.334(6) .
N6 C27 1.351(6) .
N6 C29 1.334(6) .
N7 C28 1.340(6) .
N7 C30 1.342(6) .
N8 C24 1.473(6) .
N9 C31 1.349(6) .
N9 C35 1.352(6) .
N10 C42 1.343(6) .
N10 C45 1.318(6) .
N11 C43 1.337(6) .
N11 C44 1.331(7) .
N12 C39 1.478(7) .
N13 C46 1.346(6) .
N13 C50 1.352(6) .
N14 C57 1.340(6) .
N14 C60 1.343(6) .
N15 C58 1.343(6) .
N15 C59 1.337(7) .
N16 C54 1.483(7) .
C1 H1 0.9500 .
C1 C2 1.384(7) .
C2 H2 0.9500 .
C2 C3 1.395(6) .
C3 C4 1.394(6) .
C3 C6 1.481(6) .
C4 H4 0.9500 .
C4 C5 1.385(6) .
C5 C12 1.485(6) .
C6 C7 1.401(6) .
C6 C11 1.398(6) .
C7 H7 0.9500 .
C7 C8 1.381(7) .
C8 H8 0.9500 .
C8 C9 1.386(7) .
C9 C10 1.385(7) .
C10 H10 0.9500 .
C10 C11 1.383(7) .
C11 H11 0.9500 .
C12 C13 1.397(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.377(7) .
C15 H15 0.9500 .
C16 C17 1.383(6) .
C16 C27 1.477(6) .
C17 H17 0.9500 .
C17 C18 1.399(6) .
C18 C19 1.394(7) .
C18 C21 1.478(6) .
C19 H19 0.9500 .
C19 C20 1.381(7) .
C20 H20 0.9500 .
C21 C22 1.402(7) .
C21 C26 1.404(6) .
C22 H22 0.9500 .
C22 C23 1.380(7) .
C23 H23 0.9500 .
C23 C24 1.388(7) .
C24 C25 1.381(7) .
C25 H25 0.9500 .
C25 C26 1.381(7) .
C26 H26 0.9500 .
C27 C28 1.400(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.387(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C32 1.392(7) .
C32 H32 0.9500 .
C32 C33 1.385(7) .
C33 C34 1.395(7) .
C33 C36 1.486(7) .
C34 H34 0.9500 .
C34 C35 1.387(7) .
C35 C42 1.483(6) .
C36 C37 1.404(7) .
C36 C41 1.402(7) .
C37 H37 0.9500 .
C37 C38 1.384(8) .
C38 H38 0.9500 .
C38 C39 1.370(9) .
C39 C40 1.387(8) .
C40 H40 0.9500 .
C40 C41 1.385(7) .
C41 H41 0.9500 .
C42 C43 1.387(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.394(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C46 C47 1.377(7) .
C47 H47 0.9500 .
C47 C48 1.388(7) .
C48 C49 1.407(6) .
C48 C51 1.483(7) .
C49 H49 0.9500 .
C49 C50 1.387(6) .
C50 C57 1.494(6) .
C51 C52 1.403(7) .
C51 C56 1.394(7) .
C52 H52 0.9500 .
C52 C53 1.392(7) .
C53 H53 0.9500 .
C53 C54 1.361(8) .
C54 C55 1.393(8) .
C55 H55 0.9500 .
C55 C56 1.385(7) .
C56 H56 0.9500 .
C57 C58 1.378(7) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.380(7) .
C60 H60 0.9500 .
S3 O26 1.438(3) .
S3 O27 1.441(4) .
S3 O28 1.440(4) .
S3 C66 1.833(5) .
F1 C66 1.332(7) .
F2 C66 1.321(6) .
F3 C66 1.333(6) .
S4 O16 1.414(10) .
S4 O17 1.423(8) .
S4 O18 1.492(9) .
S4 C64 1.833(10) .
F16 C64 1.351(10) .
F17 C64 1.309(12) .
F18 C64 1.322(12) .
S2 O22 1.437(4) .
S2 O23 1.427(5) .
S2 O24 1.419(5) .
S2 C65 1.831(6) .
F4 C65 1.318(7) .
F5 C65 1.319(7) .
F6 C65 1.340(7) .
S5 O19 1.301(18) .
S5 O20 1.345(16) .
S5 O21 1.362(17) .
S5 C63 1.79(4) .
F13 C63 1.37(2) .
F14 C63 1.35(2) .
F15 C63 1.38(2) .
O15 C71 1.204(11) .
O15 C74 1.18(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C70 C71 1.495(15) .
C71 C72 1.494(14) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C73 C74 1.55(3) .
C74 C75 1.55(3) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
O29 C80 1.202(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C79 C80 1.487(11) .
C80 C81 1.524(10) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
O14 C77 1.216(8) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C76 C77 1.477(10) .
C77 C78 1.490(11) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O25 C68 1.210(7) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C67 C68 1.503(8) .
C68 C69 1.501(8) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C82 C82 1.535(13) 2_665
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 C83 1.519(9) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C83 C84 1.484(11) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
