#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:52:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048203.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_7048203
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
'C63 H40 Ag4 F9 N16 O17 S3, C Cl4, C F3 O3 S, 4(C3 H6 O)'
_chemical_formula_sum            'C77 H60 Ag4 Cl4 F12 N16 O24 S4'
_chemical_formula_weight         2522.93
_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   mixed
_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                103.3030(10)
_cell_angle_beta                 93.6400(10)
_cell_angle_gamma                93.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5434(4)
_cell_length_b                   15.3059(5)
_cell_length_c                   25.2934(8)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_cell_volume                     4702.6(3)
_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      99.93
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         1.426
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0502 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.8914. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.774
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         23507
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+26.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16695
_reflns_number_total             23507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04583f2.cif
_cod_data_source_block           ccl44
_cod_depositor_comments
'Adding full bibliography for 7048201--7048212.cif.'
_cod_database_code               7048203
_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   0.956
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Cl(H,H) groups
2. Restrained distances
 F2-F3
 2 with sigma of 0.01
 S2-O19
 1.4 with sigma of 0.02
 C16-H16
 0.95 with sigma of 0.01
 C31-H31
 0.95 with sigma of 0.01
 C72-C73 \\sim C74-C73
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F4) = Uanis(F3)
Uanis(C73) = Uanis(C70)
Uanis(O28) = Uanis(O23)
Uanis(C69) = Uanis(C74)
Uanis(Cl3B) = Uanis(Cl2B) = Uanis(Cl4B) = Uanis(Cl1A) = Uanis(Cl3A) =
Uanis(Cl2A) = Uanis(Cl4A)
4. Rigid body (RIGU) restrains
 F1, F2, F3, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S4, F14, F17, F18, O23, O24, O25, C67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S6, F10, F11, F12, O26, O27, O28, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C70, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C73, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S5, F13, F15, F16, O20, O21, O22, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Fixed Sof: F1(0.33333) F2(0.33333) F3(0.33333) F4(0.6667) F5(0.6667)
 F6(0.6667) O10(0.33333) O11(0.6667) O12(0.6667) O13(0.33333) C61(0.33333)
 C62(0.6667) S6(0.25) F10(0.25) F11(0.25) F12(0.25) O26(0.25) O27(0.25)
 O28(0.25) C68(0.25) S4(0.25) F14(0.25) F17(0.25) F18(0.25) O23(0.25) O24(0.25)
 O25(0.25) C67(0.25) S5(0.5) F13(0.5) F15(0.5) F16(0.5) O20(0.5) O21(0.5)
 O22(0.5) C66(0.5) C69(0.6667) H69A(0.6667) H69B(0.6667) H69C(0.6667)
 C70(0.6667) C71(0.6667) H71A(0.6667) H71B(0.6667) H71C(0.6667) C72(0.33333)
 H72A(0.33333) H72B(0.33333) H72C(0.33333) C73(0.33333) C74(0.33333)
 H74A(0.33333) H74B(0.33333) H74C(0.33333)
6.a Free rotating group:
 S6(F10,F11,F12,O26,O27,O28,C68), S4(F14,F17,F18,O23,O24,O25,C67), S5(F13,F15,
 F16,O20,O21,O22,C66)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C14(H14), C15(H15),
 C17(H17), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), 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:
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C)
;
_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 0.87347(4) 0.45906(3) 0.52354(2) 0.03485(12) Uani 1 1 d . . . . .
Ag2 Ag 0.66340(5) 0.32774(3) 0.24172(2) 0.04418(14) Uani 1 1 d . . . . .
Ag3 Ag 0.24865(3) 0.06905(3) 0.03767(2) 0.02510(10) Uani 1 1 d . . . . .
Ag4 Ag -0.09412(5) 0.39611(3) 0.19399(2) 0.04437(14) Uani 1 1 d . . . . .
S1 S -0.30085(14) 0.35766(11) 0.08145(6) 0.0390(3) Uani 1 1 d . . . . .
S2 S 0.81693(13) 0.13606(10) 0.21438(7) 0.0382(3) Uani 1 1 d D . . . .
F1 F -0.3966(15) 0.4257(11) 0.0107(6) 0.073(4) Uani 0.3333 1 d . U P A 2
F2 F -0.4560(16) 0.4583(11) 0.0912(7) 0.092(4) Uani 0.3333 1 d D U P A 2
F3 F -0.326(2) 0.5289(17) 0.0792(11) 0.093(3) Uani 0.3333 1 d D U P A 2
F4 F -0.2855(12) 0.5178(8) 0.0642(5) 0.093(3) Uani 0.6667 1 d . . P B 1
F5 F -0.1484(11) 0.4575(9) 0.0580(4) 0.142(6) Uani 0.6667 1 d . . P B 1
F6 F -0.2771(12) 0.4206(7) -0.0053(4) 0.129(5) Uani 0.6667 1 d . . P B 1
F19 F 0.9169(4) 0.1249(3) 0.30576(18) 0.0622(12) Uani 1 1 d . . . . .
F20 F 0.9167(4) 0.0059(3) 0.2415(2) 0.0576(11) Uani 1 1 d . . . . .
F21 F 1.0172(3) 0.1236(4) 0.2402(3) 0.0834(19) Uani 1 1 d . . . . .
O1 O 1.1926(3) -0.1159(3) 0.57538(19) 0.0400(10) Uani 1 1 d . . . . .
O2 O 1.3373(3) -0.0989(3) 0.62928(19) 0.0387(10) Uani 1 1 d . . . . .
O3 O 0.5750(4) 1.0514(3) 0.47185(19) 0.0393(10) Uani 1 1 d . . . . .
O4 O 0.4255(4) 1.0345(3) 0.4207(2) 0.0458(11) Uani 1 1 d . . . . .
O5 O 0.9724(4) -0.3429(4) 0.0537(3) 0.0628(16) Uani 1 1 d . . . . .
O6 O 1.0009(4) -0.2621(4) 0.1359(2) 0.0512(13) Uani 1 1 d . . . . .
O7 O -0.4980(4) 0.2520(4) -0.1788(2) 0.0562(14) Uani 1 1 d . . . . .
O8 O -0.5305(4) 0.1091(4) -0.2105(2) 0.0519(13) Uani 1 1 d . . . . .
O9 O -0.2683(4) 0.3937(3) 0.13892(19) 0.0458(11) Uani 1 1 d . . . . .
O10 O -0.3660(16) 0.2822(12) 0.0705(7) 0.068(5) Uani 0.3333 1 d . . P C 2
O11 O -0.4191(6) 0.3494(7) 0.0685(3) 0.060(2) Uani 0.6667 1 d . . P C 1
O12 O -0.2505(6) 0.2825(6) 0.0538(3) 0.054(2) Uani 0.6667 1 d . . P C 1
O13 O -0.2023(16) 0.3511(18) 0.0506(8) 0.077(6) Uani 0.3333 1 d . . P C 2
O17 O 0.7223(4) 0.0968(5) 0.2306(4) 0.088(2) Uani 1 1 d . . . . .
O18 O 0.8359(7) 0.1019(4) 0.1590(2) 0.093(3) Uani 1 1 d . . . . .
O19 O 0.8327(4) 0.2323(3) 0.23240(18) 0.0402(10) Uani 1 1 d D . . . .
N1 N 1.0965(4) 0.4518(3) 0.77270(17) 0.0235(9) Uani 1 1 d . . . . .
N2 N 1.0475(4) 0.5701(3) 0.70981(17) 0.0244(9) Uani 1 1 d . . . . .
N3 N 0.9412(4) 0.5061(3) 0.60707(17) 0.0234(9) Uani 1 1 d . . . . .
N4 N 1.2536(4) -0.0720(3) 0.6136(2) 0.0288(10) Uani 1 1 d . . . . .
N5 N 0.6700(3) 0.4841(3) 0.27528(17) 0.0236(9) Uani 1 1 d . . . . .
N6 N 0.7136(4) 0.3593(3) 0.33415(17) 0.0243(9) Uani 1 1 d . . . . .
N7 N 0.8064(4) 0.4150(3) 0.44018(18) 0.0263(9) Uani 1 1 d . . . . .
N8 N 0.5096(4) 1.0069(3) 0.4357(2) 0.0344(11) Uani 1 1 d . . . . .
N9 N 0.3915(3) -0.0097(3) 0.04643(17) 0.0227(9) Uani 1 1 d . . . . .
N10 N 0.3949(4) 0.1719(3) 0.09147(19) 0.0288(10) Uani 1 1 d . . . . .
N11 N 0.5416(4) 0.2542(3) 0.1779(2) 0.0342(11) Uani 1 1 d . . . . .
N12 N 0.9467(4) -0.2861(4) 0.0929(3) 0.0443(14) Uani 1 1 d . . . . .
N13 N 0.0937(3) 0.0799(3) -0.00938(17) 0.0217(8) Uani 1 1 d . . . . .
N14 N 0.1321(4) 0.1600(3) 0.09937(18) 0.0261(9) Uani 1 1 d . . . . .
N15 N 0.0095(4) 0.2946(3) 0.15079(19) 0.0338(11) Uani 1 1 d . . . . .
N16 N -0.4755(4) 0.1746(4) -0.1835(2) 0.0374(12) Uani 1 1 d . . . . .
C1 C 1.0769(4) 0.4187(3) 0.71852(19) 0.0192(9) Uani 1 1 d . . . . .
C2 C 1.0987(4) 0.3327(3) 0.6922(2) 0.0197(9) Uani 1 1 d . . . . .
H2 H 1.0832 0.3123 0.6539 0.024 Uiso 1 1 calc R . . . .
C3 C 1.1435(4) 0.2760(3) 0.7222(2) 0.0203(9) Uani 1 1 d . . . . .
C4 C 1.1637(4) 0.3104(4) 0.7784(2) 0.0257(11) Uani 1 1 d . . . . .
H4 H 1.1940 0.2744 0.8006 0.031 Uiso 1 1 calc R . . . .
C5 C 1.1389(5) 0.3977(4) 0.8015(2) 0.0274(11) Uani 1 1 d . . . . .
H5 H 1.1530 0.4200 0.8397 0.033 Uiso 1 1 calc R . . . .
C6 C 1.1707(4) 0.1848(3) 0.6949(2) 0.0215(10) Uani 1 1 d . . . . .
C7 C 1.1119(4) 0.1374(4) 0.6466(2) 0.0250(11) Uani 1 1 d . . . . .
H7 H 1.0538 0.1639 0.6320 0.030 Uiso 1 1 calc R . . . .
C8 C 1.1377(4) 0.0529(4) 0.6202(2) 0.0265(11) Uani 1 1 d . . . . .
H8 H 1.0973 0.0204 0.5879 0.032 Uiso 1 1 calc R . . . .
C9 C 1.2245(4) 0.0163(3) 0.6420(2) 0.0246(10) Uani 1 1 d . . . . .
C10 C 1.2844(4) 0.0607(4) 0.6894(2) 0.0254(11) Uani 1 1 d . . . . .
H10 H 1.341(5) 0.030(4) 0.704(3) 0.030 Uiso 1 1 d R . . . .
C11 C 1.2561(4) 0.1447(4) 0.7161(2) 0.0236(10) Uani 1 1 d . . . . .
H11 H 1.294(5) 0.178(4) 0.744(3) 0.028 Uiso 1 1 d R . . . .
C12 C 0.9771(4) 0.4497(3) 0.6358(2) 0.0222(10) Uani 1 1 d . . . . .
H12 H 0.9649 0.3867 0.6212 0.027 Uiso 1 1 calc R . . . .
C13 C 1.0322(4) 0.4813(3) 0.68714(19) 0.0193(9) Uani 1 1 d . . . . .
C14 C 1.0083(5) 0.6257(4) 0.6817(2) 0.0293(12) Uani 1 1 d . . . . .
H14 H 1.0164 0.6887 0.6974 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9554(5) 0.5952(4) 0.6299(2) 0.0283(11) Uani 1 1 d . . . . .
H15 H 0.9295 0.6372 0.6107 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6294(5) 0.5406(4) 0.2477(2) 0.0291(12) Uani 1 1 d D . . . .
C17 C 0.5983(4) 0.6245(4) 0.2720(2) 0.0282(11) Uani 1 1 d . . . . .
H17 H 0.5692 0.6618 0.2503 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6101(4) 0.6542(4) 0.3289(2) 0.0238(10) Uani 1 1 d . . . . .
C19 C 0.6517(4) 0.5946(4) 0.3578(2) 0.0227(10) Uani 1 1 d . . . . .
H19 H 0.6604 0.6111 0.3965 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6802(4) 0.5118(4) 0.3300(2) 0.0224(10) Uani 1 1 d . . . . .
C21 C 0.5809(4) 0.7445(4) 0.3572(2) 0.0241(10) Uani 1 1 d . . . . .
C22 C 0.4981(4) 0.7862(4) 0.3355(2) 0.0285(11) Uani 1 1 d . . . . .
H22 H 0.4585 0.7554 0.3025 0.034 Uiso 1 1 calc R . . . .
C23 C 0.4731(4) 0.8717(4) 0.3613(2) 0.0302(12) Uani 1 1 d . . . . .
H23 H 0.4166 0.8998 0.3465 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5326(4) 0.9152(4) 0.4092(2) 0.0291(11) Uani 1 1 d . . . . .
C25 C 0.6152(4) 0.8759(4) 0.4320(2) 0.0289(11) Uani 1 1 d . . . . .
H25 H 0.6550 0.9073 0.4648 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6383(4) 0.7905(4) 0.4061(2) 0.0271(11) Uani 1 1 d . . . . .
H26 H 0.6938 0.7622 0.4216 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7238(4) 0.4465(3) 0.3596(2) 0.0204(10) Uani 1 1 d . . . . .
C28 C 0.7720(4) 0.4742(3) 0.4126(2) 0.0242(10) Uani 1 1 d . . . . .
H28 H 0.7807 0.5367 0.4295 0.029 Uiso 1 1 calc R . . . .
C29 C 0.7927(5) 0.3270(4) 0.4149(2) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.8137 0.2831 0.4339 0.038 Uiso 1 1 calc R . . . .
C30 C 0.7485(4) 0.2995(4) 0.3615(2) 0.0285(11) Uani 1 1 d . . . . .
H30 H 0.7428 0.2373 0.3440 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3941(4) -0.0970(4) 0.0209(2) 0.0263(11) Uani 1 1 d D . . . .
C32 C 0.4794(4) -0.1470(4) 0.0285(2) 0.0282(11) Uani 1 1 d . . . . .
H32 H 0.4775 -0.2087 0.0100 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5682(4) -0.1070(4) 0.0633(2) 0.0255(11) Uani 1 1 d . . . . .
C34 C 0.5669(4) -0.0167(4) 0.0888(2) 0.0237(10) Uani 1 1 d . . . . .
H34 H 0.6269 0.0135 0.1121 0.028 Uiso 1 1 calc R . . . .
C35 C 0.4767(4) 0.0302(4) 0.0804(2) 0.0226(10) Uani 1 1 d . . . . .
C36 C 0.6629(4) -0.1570(4) 0.0721(2) 0.0273(11) Uani 1 1 d . . . . .
C37 C 0.6887(5) -0.2295(4) 0.0319(3) 0.0334(13) Uani 1 1 d . . . . .
H37 H 0.6428 -0.2495 -0.0006 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7820(5) -0.2735(4) 0.0387(3) 0.0388(14) Uani 1 1 d . . . . .
H38 H 0.7998 -0.3229 0.0113 0.047 Uiso 1 1 calc R . . . .
C39 C 0.8466(5) -0.2432(4) 0.0860(3) 0.0347(13) Uani 1 1 d . . . . .
C40 C 0.8218(5) -0.1719(4) 0.1278(3) 0.0345(13) Uani 1 1 d . . . . .
H40 H 0.8674 -0.1529 0.1604 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7298(4) -0.1298(4) 0.1205(2) 0.0290(12) Uani 1 1 d . . . . .
H41 H 0.7114 -0.0817 0.1486 0.035 Uiso 1 1 calc R . . . .
C42 C 0.4717(4) 0.1257(4) 0.1085(2) 0.0244(10) Uani 1 1 d . . . . .
C43 C 0.5453(5) 0.1678(4) 0.1524(2) 0.0316(12) Uani 1 1 d . . . . .
H43 H 0.5991 0.1340 0.1643 0.038 Uiso 1 1 calc R . . . .
C44 C 0.4647(5) 0.2993(4) 0.1602(2) 0.0358(13) Uani 1 1 d . . . . .
H44 H 0.4600 0.3610 0.1772 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3916(4) 0.2570(4) 0.1173(2) 0.0312(12) Uani 1 1 d . . . . .
H45 H 0.3368 0.2907 0.1060 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0705(4) 0.0345(3) -0.0617(2) 0.0222(10) Uani 1 1 d . . . . .
H46 H 0.1181 -0.0080 -0.0780 0.027 Uiso 1 1 calc R . . . .
C47 C -0.0200(4) 0.0473(3) -0.0927(2) 0.0229(10) Uani 1 1 d . . . . .
H47 H -0.0334 0.0142 -0.1294 0.028 Uiso 1 1 calc R . . . .
C48 C -0.0908(4) 0.1086(3) -0.0697(2) 0.0221(10) Uani 1 1 d . . . . .
C49 C -0.0679(4) 0.1543(3) -0.0150(2) 0.0223(10) Uani 1 1 d . . . . .
H49 H -0.1153 0.1960 0.0024 0.027 Uiso 1 1 calc R . . . .
C50 C 0.0242(4) 0.1384(3) 0.0137(2) 0.0221(10) Uani 1 1 d . . . . .
C51 C -0.1883(4) 0.1267(4) -0.1007(2) 0.0225(10) Uani 1 1 d . . . . .
C52 C -0.2258(4) 0.2129(4) -0.0899(2) 0.0268(11) Uani 1 1 d . . . . .
H52 H -0.1872 0.2607 -0.0637 0.032 Uiso 1 1 calc R . . . .
C53 C -0.3198(4) 0.2288(4) -0.1176(2) 0.0304(12) Uani 1 1 d . . . . .
H53 H -0.3457 0.2871 -0.1108 0.036 Uiso 1 1 calc R . . . .
C54 C -0.3744(4) 0.1574(4) -0.1552(2) 0.0283(12) Uani 1 1 d . . . . .
C55 C -0.3391(4) 0.0728(4) -0.1674(2) 0.0283(12) Uani 1 1 d . . . . .
H55 H -0.3782 0.0258 -0.1939 0.034 Uiso 1 1 calc R . . . .
C56 C -0.2442(4) 0.0569(4) -0.1402(2) 0.0247(10) Uani 1 1 d . . . . .
H56 H -0.2177 -0.0011 -0.1485 0.030 Uiso 1 1 calc R . . . .
C57 C 0.0498(4) 0.1857(3) 0.0722(2) 0.0237(10) Uani 1 1 d . . . . .
C58 C -0.0114(5) 0.2530(4) 0.0981(2) 0.0372(14) Uani 1 1 d . . . . .
H58 H -0.0697 0.2700 0.0778 0.045 Uiso 1 1 calc R . . . .
C59 C 0.0921(5) 0.2692(4) 0.1776(2) 0.0292(12) Uani 1 1 d . . . . .
H59 H 0.1094 0.2975 0.2150 0.035 Uiso 1 1 calc R . . . .
C60 C 0.1536(4) 0.2017(4) 0.1519(2) 0.0281(11) Uani 1 1 d . . . . .
H60 H 0.2122 0.1849 0.1721 0.034 Uiso 1 1 calc R . . . .
C61 C -0.371(3) 0.4428(17) 0.0632(10) 0.067(3) Uani 0.3333 1 d . U P A 2
C62 C -0.2535(18) 0.4436(10) 0.0480(5) 0.089(6) Uani 0.6667 1 d . . P B 1
C64 C 0.9231(5) 0.0958(5) 0.2528(3) 0.0400(14) Uani 1 1 d . . . . .
Cl1A Cl 0.66228(15) 0.63557(14) 0.51939(8) 0.0533(3) Uani 1 1 d . . . . .
Cl2A Cl 0.5247(4) 0.7734(3) 0.5415(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
Cl2B Cl 0.4926(5) 0.7649(4) 0.5395(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
Cl3A Cl 0.5129(4) 0.6256(3) 0.5970(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
Cl3B Cl 0.4857(5) 0.6140(4) 0.5848(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
Cl4A Cl 0.4336(4) 0.5924(3) 0.4829(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
H16 H 0.613(7) 0.521(6) 0.2096(8) 0.080 Uiso 1 1 d DR . . . .
H31 H 0.333(4) -0.126(6) -0.003(3) 0.080 Uiso 1 1 d DR . . . .
Cl4B Cl 0.4556(5) 0.5950(4) 0.4681(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
C63 C 0.5283(5) 0.6555(5) 0.5302(3) 0.0445(16) Uani 1 1 d . . . . .
S6 S 0.7240(5) 0.5518(4) 0.7430(2) 0.0506(15) Uani 0.25 1 d . U P E 3
F10 F 0.5550(6) 0.5176(9) 0.6705(4) 0.065(4) Uani 0.25 1 d G U P E 3
F11 F 0.7062(9) 0.5198(9) 0.6349(3) 0.052(3) Uani 0.25 1 d G U P E 3
F12 F 0.6539(10) 0.4064(5) 0.6662(4) 0.068(4) Uani 0.25 1 d G U P E 3
O26 O 0.6582(8) 0.5173(8) 0.7797(3) 0.048(3) Uani 0.25 1 d G U P E 3
O27 O 0.8300(5) 0.5198(8) 0.7393(4) 0.052(4) Uani 0.25 1 d G U P E 3
O28 O 0.7176(9) 0.6461(4) 0.7442(4) 0.070(3) Uani 0.25 1 d G U P E 3
C68 C 0.6566(6) 0.4963(6) 0.6754(3) 0.057(3) Uani 0.25 1 d G U P E 3
S4 S 0.6629(7) 0.5967(6) 0.7027(4) 0.072(2) Uani 0.25 1 d . U P F 1
F14 F 0.6644(14) 0.4186(6) 0.6836(7) 0.089(5) Uani 0.25 1 d G U P F 1
F17 F 0.8033(10) 0.4899(10) 0.7323(8) 0.092(5) Uani 0.25 1 d G U P F 1
F18 F 0.6527(13) 0.4832(10) 0.7678(6) 0.088(5) Uani 0.25 1 d G U P F 1
O23 O 0.7053(11) 0.6657(7) 0.7497(5) 0.070(3) Uani 0.25 1 d G U P F 1
O24 O 0.7186(12) 0.5923(9) 0.6540(5) 0.078(4) Uani 0.25 1 d G U P F 1
O25 O 0.5474(7) 0.5846(9) 0.6944(7) 0.071(5) Uani 0.25 1 d G U P F 1
C67 C 0.6975(9) 0.4921(6) 0.7225(5) 0.078(3) Uani 0.25 1 d G U P F 1
S3 S 0.93573(10) 0.70273(8) 0.48789(5) 0.0230(3) Uani 1 1 d . . . . .
F7 F 0.9582(3) 0.8206(3) 0.58153(16) 0.0542(11) Uani 1 1 d . . . . .
F8 F 0.9591(3) 0.8788(2) 0.51165(18) 0.0507(10) Uani 1 1 d . . . . .
F9 F 0.8102(3) 0.8244(3) 0.53398(18) 0.0521(11) Uani 1 1 d . . . . .
O14 O 1.0506(3) 0.7059(3) 0.48481(17) 0.0319(9) Uani 1 1 d . . . . .
O15 O 0.8950(3) 0.6390(3) 0.51719(17) 0.0355(9) Uani 1 1 d . . . . .
O16 O 0.8733(3) 0.7007(3) 0.43814(15) 0.0276(8) Uani 1 1 d . . . . .
C65 C 0.9143(5) 0.8132(4) 0.5313(2) 0.0343(13) Uani 1 1 d . . . . .
S5 S 0.6738(3) 0.59397(19) 0.72574(12) 0.0351(7) Uani 0.5 1 d . U P G 2
F13 F 0.6771(5) 0.4637(4) 0.63605(17) 0.081(3) Uani 0.5 1 d G U P G 2
F15 F 0.6295(4) 0.4169(2) 0.7057(3) 0.076(3) Uani 0.5 1 d G U P G 2
F16 F 0.7952(4) 0.4562(3) 0.7000(3) 0.0511(19) Uani 0.5 1 d G U P G 2
O20 O 0.5627(3) 0.6014(3) 0.7096(2) 0.041(2) Uani 0.5 1 d G U P G 2
O21 O 0.6969(5) 0.5930(3) 0.78229(11) 0.052(2) Uani 0.5 1 d G U P G 2
O22 O 0.7509(4) 0.6462(3) 0.7033(2) 0.0443(19) Uani 0.5 1 d G U P G 2
C66 C 0.6949(3) 0.4770(2) 0.69019(18) 0.053(2) Uani 0.5 1 d G U P G 2
O32 O 0.7988(6) 0.6199(4) 0.9159(2) 0.0704(18) Uani 1 1 d . . . . .
C69 C 0.8580(18) 0.4828(11) 0.8701(9) 0.102(5) Uani 0.6667 1 d . U P H 1
H69A H 0.8715 0.4906 0.8336 0.152 Uiso 0.6667 1 calc GR . P H 1
H69B H 0.8323 0.4201 0.8676 0.152 Uiso 0.6667 1 calc GR . P H 1
H69C H 0.9245 0.4975 0.8938 0.152 Uiso 0.6667 1 calc GR . P H 1
C70 C 0.7757(18) 0.5434(11) 0.8930(6) 0.076(4) Uani 0.6667 1 d . U P H 1
C71 C 0.6535(19) 0.4967(13) 0.8831(10) 0.106(5) Uani 0.6667 1 d . U P H 1
H71A H 0.6144 0.5198 0.9151 0.160 Uiso 0.6667 1 calc GR . P H 1
H71B H 0.6552 0.4313 0.8773 0.160 Uiso 0.6667 1 calc GR . P H 1
H71C H 0.6175 0.5110 0.8510 0.160 Uiso 0.6667 1 calc GR . P H 1
C72 C 0.728(4) 0.484(2) 0.906(2) 0.123(14) Uani 0.3333 1 d D U P H 2
H72A H 0.7443 0.4367 0.9250 0.185 Uiso 0.3333 1 calc GR . P H 2
H72B H 0.7051 0.4555 0.8675 0.185 Uiso 0.3333 1 calc GR . P H 2
H72C H 0.6701 0.5175 0.9227 0.185 Uiso 0.3333 1 calc GR . P H 2
C73 C 0.827(3) 0.547(2) 0.9087(14) 0.076(4) Uani 0.3333 1 d D U P H 2
C74 C 0.925(4) 0.509(2) 0.8836(19) 0.102(5) Uani 0.3333 1 d D U P H 2
H74A H 0.9419 0.5383 0.8542 0.152 Uiso 0.3333 1 calc GR . P H 2
H74B H 0.9104 0.4442 0.8688 0.152 Uiso 0.3333 1 calc GR . P H 2
H74C H 0.9850 0.5204 0.9114 0.152 Uiso 0.3333 1 calc GR . P H 2
O31 O 0.7020(4) 0.1525(5) 0.7320(2) 0.0715(19) Uani 1 1 d . . . . .
C78 C 0.8268(7) 0.2810(6) 0.7563(3) 0.065(2) Uani 1 1 d . . . . .
H78A H 0.8593 0.2990 0.7258 0.097 Uiso 1 1 calc GR . . . .
H78B H 0.8788 0.2945 0.7882 0.097 Uiso 1 1 calc GR . . . .
H78C H 0.7633 0.3143 0.7650 0.097 Uiso 1 1 calc GR . . . .
C79 C 0.7953(5) 0.1830(6) 0.7410(3) 0.0487(19) Uani 1 1 d . . . . .
C80 C 0.8830(6) 0.1209(6) 0.7380(4) 0.061(2) Uani 1 1 d . . . . .
H80A H 0.9230 0.1314 0.7737 0.091 Uiso 1 1 calc GR . . . .
H80B H 0.9315 0.1320 0.7110 0.091 Uiso 1 1 calc GR . . . .
H80C H 0.8522 0.0584 0.7273 0.091 Uiso 1 1 calc GR . . . .
O29 O 0.1210(3) 0.7698(3) 0.37568(19) 0.0422(11) Uani 1 1 d . . . . .
C81 C 0.1833(6) 0.9085(5) 0.4368(3) 0.0505(18) Uani 1 1 d . . . . .
H81A H 0.1266 0.9327 0.4171 0.076 Uiso 1 1 calc GR . . . .
H81B H 0.2527 0.9388 0.4333 0.076 Uiso 1 1 calc GR . . . .
H81C H 0.1695 0.9190 0.4753 0.076 Uiso 1 1 calc GR . . . .
C82 C 0.1848(5) 0.8095(4) 0.4132(3) 0.0357(13) Uani 1 1 d . . . . .
C83 C 0.2694(5) 0.7623(5) 0.4378(3) 0.0451(16) Uani 1 1 d . . . . .
H83A H 0.2608 0.6977 0.4206 0.068 Uiso 1 1 calc GR . . . .
H83B H 0.2622 0.7714 0.4770 0.068 Uiso 1 1 calc GR . . . .
H83C H 0.3404 0.7868 0.4318 0.068 Uiso 1 1 calc GR . . . .
O30 O 0.6729(6) 0.8727(4) 0.7705(2) 0.077(2) Uani 1 1 d . . . . .
C75 C 0.7227(8) 0.8386(9) 0.6810(5) 0.098(4) Uani 1 1 d . . . . .
H75A H 0.7947 0.8609 0.6977 0.147 Uiso 1 1 calc GR . . . .
H75B H 0.7026 0.8715 0.6534 0.147 Uiso 1 1 calc GR . . . .
H75C H 0.7221 0.7742 0.6638 0.147 Uiso 1 1 calc GR . . . .
C76 C 0.6457(6) 0.8521(5) 0.7230(3) 0.0522(19) Uani 1 1 d . . . . .
C77 C 0.5317(7) 0.8387(8) 0.7032(4) 0.078(3) Uani 1 1 d . . . . .
H77A H 0.5106 0.7741 0.6914 0.117 Uiso 1 1 calc GR . . . .
H77B H 0.5202 0.8668 0.6724 0.117 Uiso 1 1 calc GR . . . .
H77C H 0.4884 0.8663 0.7326 0.117 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'
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
N7 Ag1 N3 178.82(17) . .
N5 Ag2 O19 124.60(14) . .
N6 Ag2 O19 84.54(15) . .
N6 Ag2 N5 72.03(15) . .
N11 Ag2 O19 106.17(16) . .
N11 Ag2 N5 122.44(17) . .
N11 Ag2 N6 143.87(18) . .
N9 Ag3 N10 71.29(15) . .
N9 Ag3 N13 147.94(15) . .
N9 Ag3 N14 136.43(15) . .
N13 Ag3 N10 137.44(15) . .
N13 Ag3 N14 71.07(15) . .
N14 Ag3 N10 84.66(15) . .
N1 Ag4 O9 90.26(15) 2_666 .
N1 Ag4 N2 71.65(15) 2_666 2_666
N2 Ag4 O9 132.30(16) 2_666 .
N15 Ag4 O9 111.05(16) . .
N15 Ag4 N1 140.83(18) . 2_666
N15 Ag4 N2 110.33(16) . 2_666
O9 S1 O11 113.7(4) . .
O9 S1 O13 108.2(9) . .
O9 S1 C61 103.6(8) . .
O9 S1 C62 104.9(5) . .
O10 S1 O9 114.8(8) . .
O10 S1 O13 114.5(14) . .
O10 S1 C61 108.5(14) . .
O11 S1 C62 103.8(8) . .
O12 S1 O9 117.7(4) . .
O12 S1 O11 113.0(5) . .
O12 S1 C62 101.5(8) . .
O13 S1 C61 106.4(14) . .
O17 S2 O19 115.1(4) . .
O17 S2 C64 102.8(3) . .
O18 S2 O17 114.2(5) . .
O18 S2 O19 114.2(4) . .
O18 S2 C64 104.6(4) . .
O19 S2 C64 103.9(3) . .
S1 O9 Ag4 132.0(3) . .
S2 O19 Ag2 118.9(3) . .
C1 N1 Ag4 118.0(3) . 2_666
C5 N1 Ag4 122.9(3) . 2_666
C5 N1 C1 117.3(4) . .
C13 N2 Ag4 113.3(3) . 2_666
C14 N2 Ag4 126.4(3) . 2_666
C14 N2 C13 117.5(4) . .
C12 N3 Ag1 121.8(3) . .
C12 N3 C15 117.9(4) . .
C15 N3 Ag1 120.1(3) . .
O1 N4 C9 118.4(4) . .
O2 N4 O1 123.5(5) . .
O2 N4 C9 118.1(5) . .
C16 N5 Ag2 124.1(3) . .
C16 N5 C20 116.9(5) . .
C20 N5 Ag2 114.8(3) . .
C27 N6 Ag2 115.7(3) . .
C27 N6 C30 118.2(4) . .
C30 N6 Ag2 125.3(3) . .
C28 N7 Ag1 121.0(3) . .
C28 N7 C29 117.5(5) . .
C29 N7 Ag1 121.4(4) . .
O3 N8 C24 118.4(5) . .
O4 N8 O3 124.0(5) . .
O4 N8 C24 117.6(5) . .
C31 N9 Ag3 122.6(3) . .
C31 N9 C35 118.2(5) . .
C35 N9 Ag3 119.1(3) . .
C42 N10 Ag3 110.7(3) . .
C45 N10 Ag3 128.2(4) . .
C45 N10 C42 117.6(5) . .
C43 N11 Ag2 123.6(4) . .
C44 N11 Ag2 118.9(4) . .
C44 N11 C43 117.3(5) . .
O5 N12 C39 117.6(6) . .
O6 N12 O5 123.7(6) . .
O6 N12 C39 118.7(6) . .
C46 N13 Ag3 122.3(3) . .
C50 N13 Ag3 119.4(3) . .
C50 N13 C46 118.1(4) . .
C57 N14 Ag3 111.8(3) . .
C57 N14 C60 117.8(5) . .
C60 N14 Ag3 128.4(4) . .
C58 N15 Ag4 122.2(4) . .
C59 N15 Ag4 120.5(4) . .
C59 N15 C58 117.2(5) . .
O7 N16 O8 124.4(5) . .
O7 N16 C54 118.5(5) . .
O8 N16 C54 117.1(5) . .
N1 C1 C2 123.2(5) . .
N1 C1 C13 116.2(4) . .
C2 C1 C13 120.5(4) . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(5) . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.1(5) . .
C2 C3 C6 120.8(4) . .
C4 C3 C6 122.1(4) . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 C3 120.2(4) . .
C11 C6 C3 120.8(5) . .
C11 C6 C7 119.0(5) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.7(5) . .
C8 C7 H7 119.6 . .
C7 C8 H8 120.8 . .
C7 C8 C9 118.5(5) . .
C9 C8 H8 120.8 . .
C8 C9 N4 118.7(5) . .
C10 C9 N4 118.7(5) . .
C10 C9 C8 122.6(5) . .
C9 C10 H10 119(4) . .
C9 C10 C11 118.2(5) . .
C11 C10 H10 123(4) . .
C6 C11 H11 117(4) . .
C10 C11 C6 120.9(5) . .
C10 C11 H11 122(4) . .
N3 C12 H12 119.3 . .
N3 C12 C13 121.4(5) . .
C13 C12 H12 119.3 . .
N2 C13 C1 117.5(4) . .
N2 C13 C12 120.7(5) . .
C12 C13 C1 121.8(4) . .
N2 C14 H14 118.8 . .
N2 C14 C15 122.3(5) . .
C15 C14 H14 118.8 . .
N3 C15 C14 120.0(5) . .
N3 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
N5 C16 C17 123.9(5) . .
N5 C16 H16 119(6) . .
C17 C16 H16 116(6) . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.3(5) . .
C18 C17 H17 120.3 . .
C17 C18 C21 121.8(5) . .
C19 C18 C17 116.8(5) . .
C19 C18 C21 121.4(5) . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.8(5) . .
C20 C19 H19 120.1 . .
N5 C20 C19 123.2(5) . .
N5 C20 C27 115.6(5) . .
C19 C20 C27 121.2(4) . .
C22 C21 C18 121.1(5) . .
C22 C21 C26 119.0(5) . .
C26 C21 C18 119.9(5) . .
C21 C22 H22 119.5 . .
C23 C22 C21 120.9(5) . .
C23 C22 H22 119.5 . .
C22 C23 H23 120.8 . .
C22 C23 C24 118.3(5) . .
C24 C23 H23 120.8 . .
C23 C24 N8 118.8(5) . .
C23 C24 C25 122.4(5) . .
C25 C24 N8 118.8(5) . .
C24 C25 H25 120.7 . .
C26 C25 C24 118.5(5) . .
C26 C25 H25 120.7 . .
C21 C26 H26 119.6 . .
C25 C26 C21 120.9(5) . .
C25 C26 H26 119.6 . .
N6 C27 C20 117.9(4) . .
N6 C27 C28 120.4(5) . .
C28 C27 C20 121.7(4) . .
N7 C28 C27 121.7(5) . .
N7 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
N7 C29 H29 119.6 . .
N7 C29 C30 120.8(5) . .
C30 C29 H29 119.6 . .
N6 C30 C29 121.3(5) . .
N6 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
N9 C31 C32 122.8(5) . .
N9 C31 H31 118(6) . .
C32 C31 H31 119(6) . .
C31 C32 H32 120.1 . .
C31 C32 C33 119.9(5) . .
C33 C32 H32 120.1 . .
C32 C33 C36 122.2(5) . .
C34 C33 C32 117.5(5) . .
C34 C33 C36 120.3(5) . .
C33 C34 H34 120.0 . .
C33 C34 C35 119.9(5) . .
C35 C34 H34 120.0 . .
N9 C35 C34 121.6(5) . .
N9 C35 C42 117.3(5) . .
C34 C35 C42 121.1(5) . .
C37 C36 C33 120.5(5) . .
C37 C36 C41 119.1(5) . .
C41 C36 C33 120.3(5) . .
C36 C37 H37 119.7 . .
C36 C37 C38 120.7(6) . .
C38 C37 H37 119.7 . .
C37 C38 H38 120.8 . .
C39 C38 C37 118.3(6) . .
C39 C38 H38 120.8 . .
C38 C39 N12 119.0(6) . .
C38 C39 C40 122.4(6) . .
C40 C39 N12 118.6(6) . .
C39 C40 H40 120.7 . .
C41 C40 C39 118.5(6) . .
C41 C40 H40 120.7 . .
C36 C41 H41 119.5 . .
C40 C41 C36 120.9(6) . .
C40 C41 H41 119.5 . .
N10 C42 C35 118.6(4) . .
N10 C42 C43 120.1(5) . .
C43 C42 C35 121.4(5) . .
N11 C43 C42 121.8(5) . .
N11 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
N11 C44 H44 119.7 . .
N11 C44 C45 120.6(5) . .
C45 C44 H44 119.7 . .
N10 C45 C44 122.6(5) . .
N10 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
N13 C46 H46 118.7 . .
N13 C46 C47 122.7(5) . .
C47 C46 H46 118.7 . .
C46 C47 H47 120.2 . .
C48 C47 C46 119.7(5) . .
C48 C47 H47 120.2 . .
C47 C48 C49 117.6(5) . .
C47 C48 C51 122.5(4) . .
C49 C48 C51 119.9(5) . .
C48 C49 H49 120.1 . .
C50 C49 C48 119.9(5) . .
C50 C49 H49 120.1 . .
N13 C50 C49 122.0(4) . .
N13 C50 C57 117.2(4) . .
C49 C50 C57 120.8(5) . .
C52 C51 C48 120.3(4) . .
C52 C51 C56 119.8(5) . .
C56 C51 C48 119.9(5) . .
C51 C52 H52 120.0 . .
C53 C52 C51 120.1(5) . .
C53 C52 H52 120.0 . .
C52 C53 H53 120.8 . .
C54 C53 C52 118.4(5) . .
C54 C53 H53 120.8 . .
C53 C54 N16 117.9(5) . .
C55 C54 N16 119.0(5) . .
C55 C54 C53 123.1(5) . .
C54 C55 H55 120.6 . .
C54 C55 C56 118.7(5) . .
C56 C55 H55 120.6 . .
C51 C56 H56 120.0 . .
C55 C56 C51 119.9(5) . .
C55 C56 H56 120.0 . .
N14 C57 C50 118.1(5) . .
N14 C57 C58 120.5(5) . .
C58 C57 C50 121.4(5) . .
N15 C58 C57 121.9(5) . .
N15 C58 H58 119.0 . .
C57 C58 H58 119.0 . .
N15 C59 H59 119.4 . .
N15 C59 C60 121.1(5) . .
C60 C59 H59 119.4 . .
N14 C60 C59 121.4(5) . .
N14 C60 H60 119.3 . .
C59 C60 H60 119.3 . .
F1 C61 S1 112.0(17) . .
F1 C61 F2 111(3) . .
F1 C61 F3 108(2) . .
F2 C61 S1 111.2(19) . .
F2 C61 F3 95.1(18) . .
F3 C61 S1 118(2) . .
F4 C62 S1 115.9(14) . .
F4 C62 F5 103.7(14) . .
F4 C62 F6 106.8(16) . .
F5 C62 S1 108.6(13) . .
F5 C62 F6 109.0(16) . .
F6 C62 S1 112.3(9) . .
F19 C64 S2 111.2(5) . .
F19 C64 F20 107.7(6) . .
F20 C64 S2 110.8(5) . .
F21 C64 S2 110.1(5) . .
F21 C64 F19 108.9(6) . .
F21 C64 F20 108.0(6) . .
Cl1A C63 Cl2A 104.6(4) . .
Cl1A C63 Cl3A 102.3(4) . .
Cl1A C63 Cl4B 104.0(4) . .
Cl2A C63 Cl3A 107.2(4) . .
Cl2B C63 Cl1A 117.8(5) . .
Cl2B C63 Cl3B 107.6(5) . .
Cl2B C63 Cl4B 105.4(5) . .
Cl3B C63 Cl1A 111.6(4) . .
Cl3B C63 Cl4B 109.9(4) . .
Cl4A C63 Cl1A 116.5(5) . .
Cl4A C63 Cl2A 116.1(5) . .
Cl4A C63 Cl3A 108.9(4) . .
O26 S6 C68 102.4 . .
O27 S6 O26 115.5 . .
O27 S6 C68 102.4 . .
O28 S6 O26 115.5 . .
O28 S6 O27 115.5 . .
O28 S6 C68 102.4 . .
F10 C68 S6 111.9 . .
F10 C68 F12 106.9 . .
F11 C68 S6 111.9 . .
F11 C68 F10 107.0 . .
F11 C68 F12 107.0 . .
F12 C68 S6 111.8 . .
O23 S4 O24 115.5 . .
O23 S4 O25 115.5 . .
O23 S4 C67 102.4 . .
O24 S4 O25 115.5 . .
O24 S4 C67 102.4 . .
O25 S4 C67 102.4 . .
F14 C67 S4 111.9 . .
F17 C67 S4 111.9 . .
F17 C67 F14 107.0 . .
F18 C67 S4 111.8 . .
F18 C67 F14 107.0 . .
F18 C67 F17 107.0 . .
O14 S3 C65 103.5(3) . .
O15 S3 O14 114.1(3) . .
O15 S3 C65 104.3(3) . .
O16 S3 O14 115.8(2) . .
O16 S3 O15 113.6(2) . .
O16 S3 C65 103.6(3) . .
S3 O14 Ag1 155.23(19) . 1_655
F7 C65 S3 110.2(4) . .
F7 C65 F8 108.2(5) . .
F7 C65 F9 108.5(5) . .
F8 C65 S3 110.4(4) . .
F8 C65 F9 108.6(5) . .
F9 C65 S3 110.9(4) . .
O20 S5 C66 102.4 . .
O21 S5 O20 115.5 . .
O21 S5 C66 102.3 . .
O22 S5 O20 115.6 . .
O22 S5 O21 115.5 . .
O22 S5 C66 102.5 . .
F13 C66 S5 111.8 . .
F15 C66 S5 111.9 . .
F15 C66 F13 107.0 . .
F16 C66 S5 111.9 . .
F16 C66 F13 106.9 . .
F16 C66 F15 107.0 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
O32 C70 C69 122(2) . .
O32 C70 C71 123.9(16) . .
C69 C70 C71 114.5(15) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C73 C72 H72A 109.5 . .
C73 C72 H72B 109.5 . .
C73 C72 H72C 109.5 . .
O32 C73 C72 107(3) . .
O32 C73 C74 130(3) . .
C74 C73 C72 118(3) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
O31 C79 C78 122.8(8) . .
O31 C79 C80 120.0(8) . .
C78 C79 C80 117.2(7) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
O29 C82 C81 121.6(6) . .
O29 C82 C83 122.1(6) . .
C81 C82 C83 116.4(6) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
O30 C76 C75 122.6(8) . .
O30 C76 C77 121.3(9) . .
C75 C76 C77 116.1(7) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 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 2.169(4) .
Ag1 N7 2.159(4) .
Ag2 O19 2.640(4) .
Ag2 N5 2.342(4) .
Ag2 N6 2.314(4) .
Ag2 N11 2.203(5) .
Ag3 N9 2.246(4) .
Ag3 N10 2.460(4) .
Ag3 N13 2.249(4) .
Ag3 N14 2.458(5) .
Ag4 O9 2.509(5) .
Ag4 N1 2.289(4) 2_666
Ag4 N2 2.395(4) 2_666
Ag4 N15 2.221(5) .
S1 O9 1.454(5) .
S1 O10 1.338(15) .
S1 O11 1.490(8) .
S1 O12 1.408(8) .
S1 O13 1.499(18) .
S1 C61 1.74(2) .
S1 C62 1.812(14) .
S2 O17 1.425(6) .
S2 O18 1.418(6) .
S2 O19 1.436(4) .
S2 C64 1.818(7) .
F1 C61 1.31(3) .
F2 C61 1.32(4) .
F3 C61 1.36(4) .
F4 C62 1.22(2) .
F5 C62 1.32(2) .
F6 C62 1.323(15) .
F19 C64 1.319(8) .
F20 C64 1.336(8) .
F21 C64 1.315(8) .
O1 N4 1.232(6) .
O2 N4 1.226(6) .
O3 N8 1.235(7) .
O4 N8 1.229(7) .
O5 N12 1.233(8) .
O6 N12 1.214(8) .
O7 N16 1.215(7) .
O8 N16 1.221(7) .
N1 Ag4 2.289(4) 2_666
N1 C1 1.348(6) .
N1 C5 1.333(7) .
N2 Ag4 2.395(4) 2_666
N2 C13 1.346(6) .
N2 C14 1.325(7) .
N3 C12 1.330(7) .
N3 C15 1.350(7) .
N4 C9 1.457(7) .
N5 C16 1.334(7) .
N5 C20 1.348(6) .
N6 C27 1.337(6) .
N6 C30 1.344(7) .
N7 C28 1.339(7) .
N7 C29 1.348(7) .
N8 C24 1.463(8) .
N9 C31 1.346(7) .
N9 C35 1.347(6) .
N10 C42 1.334(7) .
N10 C45 1.321(7) .
N11 C43 1.336(7) .
N11 C44 1.331(8) .
N12 C39 1.469(8) .
N13 C46 1.351(6) .
N13 C50 1.349(7) .
N14 C57 1.332(6) .
N14 C60 1.338(7) .
N15 C58 1.341(7) .
N15 C59 1.329(7) .
N16 C54 1.484(7) .
C1 C2 1.384(7) .
C1 C13 1.489(7) .
C2 H2 0.9500 .
C2 C3 1.397(7) .
C3 C4 1.399(7) .
C3 C6 1.478(7) .
C4 H4 0.9500 .
C4 C5 1.392(8) .
C5 H5 0.9500 .
C6 C7 1.405(7) .
C6 C11 1.402(7) .
C7 H7 0.9500 .
C7 C8 1.379(7) .
C8 H8 0.9500 .
C8 C9 1.392(7) .
C9 C10 1.383(7) .
C10 H10 0.96(6) .
C10 C11 1.387(8) .
C11 H11 0.86(6) .
C12 H12 0.9500 .
C12 C13 1.398(7) .
C14 H14 0.9500 .
C14 C15 1.394(7) .
C15 H15 0.9500 .
C16 C17 1.381(8) .
C16 H16 0.949(10) .
C17 H17 0.9500 .
C17 C18 1.401(7) .
C18 C19 1.398(7) .
C18 C21 1.483(8) .
C19 H19 0.9500 .
C19 C20 1.380(7) .
C20 C27 1.487(7) .
C21 C22 1.397(7) .
C21 C26 1.404(7) .
C22 H22 0.9500 .
C22 C23 1.385(8) .
C23 H23 0.9500 .
C23 C24 1.387(8) .
C24 C25 1.388(8) .
C25 H25 0.9500 .
C25 C26 1.378(8) .
C26 H26 0.9500 .
C27 C28 1.396(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.387(7) .
C30 H30 0.9500 .
C31 C32 1.381(8) .
C31 H31 0.953(10) .
C32 H32 0.9500 .
C32 C33 1.392(7) .
C33 C34 1.386(8) .
C33 C36 1.484(7) .
C34 H34 0.9500 .
C34 C35 1.406(7) .
C35 C42 1.479(7) .
C36 C37 1.393(8) .
C36 C41 1.403(8) .
C37 H37 0.9500 .
C37 C38 1.404(8) .
C38 H38 0.9500 .
C38 C39 1.373(9) .
C39 C40 1.397(9) .
C40 H40 0.9500 .
C40 C41 1.377(8) .
C41 H41 0.9500 .
C42 C43 1.403(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.385(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C46 C47 1.388(7) .
C47 H47 0.9500 .
C47 C48 1.385(7) .
C48 C49 1.403(7) .
C48 C51 1.485(7) .
C49 H49 0.9500 .
C49 C50 1.389(7) .
C50 C57 1.493(7) .
C51 C52 1.401(8) .
C51 C56 1.401(7) .
C52 H52 0.9500 .
C52 C53 1.395(7) .
C53 H53 0.9500 .
C53 C54 1.385(8) .
C54 C55 1.367(8) .
C55 H55 0.9500 .
C55 C56 1.399(7) .
C56 H56 0.9500 .
C57 C58 1.388(8) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.390(8) .
C60 H60 0.9500 .
Cl1A C63 1.753(7) .
Cl2A C63 1.765(8) .
Cl2B C63 1.726(9) .
Cl3A C63 1.868(9) .
Cl3B C63 1.747(10) .
Cl4A C63 1.711(8) .
Cl4B C63 1.790(9) .
S6 O26 1.4462 .
S6 O27 1.4450 .
S6 O28 1.4447 .
S6 C68 1.8513 .
F10 C68 1.3384 .
F11 C68 1.3382 .
F12 C68 1.3390 .
S4 O23 1.4440 .
S4 O24 1.4450 .
S4 O25 1.4455 .
S4 C67 1.8514 .
F14 C67 1.3386 .
F17 C67 1.3382 .
F18 C67 1.3378 .
S3 O14 1.447(4) .
S3 O15 1.443(4) .
S3 O16 1.432(4) .
S3 C65 1.838(6) .
F7 C65 1.330(7) .
F8 C65 1.330(8) .
F9 C65 1.330(7) .
O14 Ag1 11.260(4) 1_655
S5 O20 1.4451 .
S5 O21 1.4451 .
S5 O22 1.4437 .
S5 C66 1.8515 .
F13 C66 1.3394 .
F15 C66 1.3390 .
F16 C66 1.3374 .
O32 C70 1.191(18) .
O32 C73 1.17(3) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C69 C70 1.48(2) .
C70 C71 1.63(3) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C72 C73 1.52(3) .
C73 C74 1.50(3) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
O31 C79 1.222(8) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 C79 1.483(12) .
C79 C80 1.491(11) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
O29 C82 1.220(7) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C81 C82 1.498(10) .
C82 C83 1.500(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
O30 C76 1.190(9) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C75 C76 1.469(14) .
C76 C77 1.471(11) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
