#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:52:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048204.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_7048204
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 H41.5 Ag4 F3 N16 O11.75 S, 3(C F3 O3 S), 5(C3 H6 O)'
_chemical_formula_sum            'C79 H71.5 Ag4 F12 N16 O25.75 S4'
_chemical_formula_weight         2444.74
_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     direct
_audit_creation_date             2018-07-02
_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                103.2190(10)
_cell_angle_beta                 93.3530(10)
_cell_angle_gamma                92.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5643(4)
_cell_length_b                   15.0925(5)
_cell_length_c                   25.2576(8)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.523
_cell_measurement_theta_min      2.41
_cell_volume                     4646.3(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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      99.99
_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 0.997
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            117829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         1.388
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0443 after correction. The Ratio of minimum to maximum transmission is 0.8378. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2447
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         28499
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0436
_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)+(0.0470P)²+8.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20907
_reflns_number_total             28499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04583f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7048201--7048212.cif.'
_cod_original_formula_sum        'C79 H71.50 Ag4 F12 N16 O25.75 S4'
_cod_database_code               7048204
_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   0.913
_shelx_estimated_absorpt_t_min   0.708
_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 C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F12-C84 \\sim F10-C84 \\sim F11-C84
 with sigma of 0.01
 S3-O19 \\sim S3-O18 \\sim S3-O20
 with sigma of 0.01
 S3-C84 \\sim S2-C85
 with sigma of 0.01
 S1-C62 \\sim S1-C61
 with sigma of 0.01
 F6-C61 \\sim F4-C61 \\sim F3-C62 \\sim F1-C62 \\sim F2-C62 \\sim F5-C61
 with sigma of 0.01
 C73-C72 \\sim C73-C74 \\sim C71-C70 \\sim C69-C70
 with sigma of 0.01
 O31-C76 \\sim O30-C77
 with sigma of 0.02
 C76-C75 \\sim C76-C78 \\sim C78-C77 \\sim C75-C77
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S2, F7, F8, F9, C85
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S3, F10, F11, F12, O18, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, F1, F2, F3, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, F4, F5, F6, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O29, C69, C70, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O29, C72, C73, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O31, C75, C76, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O30, C75, C77, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: F1(0.6) F2(0.6) F3(0.6) F4(0.4) F5(0.4) F6(0.4) O2(0.75) H2a(0.75)
 H2b(0.75) O11(0.4) O12(0.4) O13(0.6) O14(0.6) C61(0.4) C62(0.6) S3(0.25)
 F10(0.25) F11(0.25) F12(0.25) O18(0.25) O19(0.25) O20(0.25) C84(0.25) S2(0.75)
 F7(0.75) F8(0.75) F9(0.75) O15(0.75) O16(0.75) O17(0.75) C85(0.75) C69(0.6)
 H69a(0.6) H69b(0.6) H69c(0.6) C70(0.6) C71(0.6) H71a(0.6) H71b(0.6) H71c(0.6)
 C72(0.4) H72a(0.4) H72b(0.4) H72c(0.4) C73(0.4) C74(0.4) H74a(0.4) H74b(0.4)
 H74c(0.4) O30(0.75) O31(0.25) H75a(0.75) H75b(0.75) H75c(0.75) H75d(0.25)
 H75e(0.25) H75f(0.25) C76(0.25) C77(0.75) H78a(0.75) H78b(0.75) H78c(0.75)
 H78d(0.25) H78e(0.25) H78f(0.25)
5.a Rotating group:
 O2(H2a,H2b)
5.b Me refined with riding coordinates:
 C69(H69a,H69b,H69c), C71(H71a,H71b,H71c), C72(H72a,H72b,H72c), C74(H74a,H74b,
 H74c), C75(H75a,H75b,H75c), C75(H75d,H75e,H75f), C78(H78a,H78b,H78c), C78(H78d,
 H78e,H78f)
5.c Me refined as rotating group:
 C66(H66a,H66b,H66c)
5.d 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), C16(H16), C17(H17), C19(H19), 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), C54(H54), C56(H56), C57(H57),
 C59(H59), C60(H60)
5.e Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c), C63(H63a,H63b,H63c), C65(H65a,H65b,H65c), C80(H80a,H80b,
 H80c), C82(H82a,H82b,H82c)
;
_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 0.13259(2) 0.53479(2) -0.02436(2) 0.03067(6) Uani 1 1 d . . . . .
Ag2 Ag 0.35536(2) 0.66673(2) 0.25460(2) 0.03144(6) Uani 1 1 d . . . . .
Ag3 Ag 0.75233(2) 0.92942(2) 0.46271(2) 0.02330(5) Uani 1 1 d . . . . .
Ag4 Ag 1.11220(2) 0.61148(2) 0.30317(2) 0.03389(6) Uani 1 1 d . . . . .
S1 S 1.30519(7) 0.64178(6) 0.41854(3) 0.03297(17) Uani 1 1 d D U . . .
F1 F 1.4563(5) 0.5357(5) 0.4101(2) 0.0954(18) Uani 0.6 1 d D U P A 1
F2 F 1.3952(5) 0.5743(4) 0.49172(18) 0.0760(14) Uani 0.6 1 d D U P A 1
F3 F 1.2978(8) 0.4763(5) 0.4340(3) 0.087(2) Uani 0.6 1 d D U P A 1
F4 F 1.3418(13) 0.4757(7) 0.4220(5) 0.103(3) Uani 0.4 1 d D U P B 2
F5 F 1.2992(11) 0.5696(6) 0.5052(3) 0.106(3) Uani 0.4 1 d D U P B 2
F6 F 1.1789(10) 0.5248(8) 0.4441(4) 0.119(3) Uani 0.4 1 d D U P B 2
O1 O 1.2764(2) 0.60557(17) 0.36107(10) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.3207(3) 0.5057(3) -0.05055(15) 0.0480(9) Uani 0.75 1 d . . P . .
H2A H 0.3628 0.5608 -0.0520 0.072 Uiso 0.75 1 d GR . P . .
H2B H 0.3243 0.4652 -0.0862 0.072 Uiso 0.75 1 d GR . P . .
O3 O -0.3416(2) 1.10738(16) -0.12801(11) 0.0368(5) Uani 1 1 d . . . . .
O4 O -0.1993(2) 1.12183(18) -0.07381(12) 0.0472(7) Uani 1 1 d . . . . .
O5 O 0.4318(2) -0.06788(16) 0.02448(10) 0.0363(5) Uani 1 1 d . . . . .
O6 O 0.5767(2) -0.05677(18) 0.07714(12) 0.0428(6) Uani 1 1 d . . . . .
O7 O -0.0029(2) 1.2603(2) 0.36077(14) 0.0526(8) Uani 1 1 d . . . . .
O8 O 0.0219(2) 1.3413(2) 0.44345(17) 0.0643(9) Uani 1 1 d . . . . .
O9 O 1.5285(2) 0.8856(2) 0.70950(12) 0.0557(8) Uani 1 1 d . . . . .
O10 O 1.5030(3) 0.7422(2) 0.67383(14) 0.0614(9) Uani 1 1 d . . . . .
O11 O 1.4253(5) 0.6536(6) 0.4316(3) 0.0432(16) Uani 0.4 1 d . . P C 2
O12 O 1.2556(6) 0.7138(6) 0.4485(3) 0.0470(19) Uani 0.4 1 d . . P C 2
O13 O 1.2105(5) 0.6555(5) 0.4493(2) 0.0656(18) Uani 0.6 1 d . . P C 1
O14 O 1.3751(6) 0.7183(4) 0.4301(2) 0.0704(19) Uani 0.6 1 d . . P C 1
N1 N -0.1033(2) 0.54534(17) -0.27157(9) 0.0239(5) Uani 1 1 d . . . . .
N2 N -0.0507(2) 0.42671(17) -0.20863(10) 0.0243(5) Uani 1 1 d . . . . .
N3 N 0.0578(2) 0.48984(17) -0.10717(10) 0.0241(5) Uani 1 1 d . . . . .
N4 N -0.2584(2) 1.07896(19) -0.11226(12) 0.0318(6) Uani 1 1 d . . . . .
N5 N 0.3390(2) 0.50744(17) 0.22302(9) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.2916(2) 0.63540(17) 0.16523(9) 0.0235(5) Uani 1 1 d . . . . .
N7 N 0.1901(2) 0.57897(17) 0.06143(10) 0.0263(5) Uani 1 1 d . . . . .
N8 N 0.4953(2) -0.02524(19) 0.06135(12) 0.0316(6) Uani 1 1 d . . . . .
N9 N 0.60829(19) 1.00722(16) 0.45298(9) 0.0216(5) Uani 1 1 d . . . . .
N10 N 0.6082(2) 0.82197(18) 0.40979(10) 0.0260(5) Uani 1 1 d . . . . .
N11 N 0.4700(2) 0.74012(18) 0.32037(10) 0.0275(5) Uani 1 1 d . . . . .
N12 N 0.0495(2) 1.2847(2) 0.40442(16) 0.0436(8) Uani 1 1 d . . . . .
N13 N 0.90769(18) 0.92050(15) 0.50933(9) 0.0190(4) Uani 1 1 d . . . . .
N14 N 0.8681(2) 0.83865(17) 0.40121(10) 0.0241(5) Uani 1 1 d . . . . .
N15 N 1.0007(2) 0.71039(18) 0.34755(10) 0.0275(5) Uani 1 1 d . . . . .
N16 N 1.4761(2) 0.8204(3) 0.68093(13) 0.0426(8) Uani 1 1 d . . . . .
C1 C -0.1469(3) 0.6009(2) -0.30016(12) 0.0286(6) Uani 1 1 d . . . . .
H1 H -0.1624 0.5782 -0.3383 0.034 Uiso 1 1 calc R . . . .
C2 C -0.1703(3) 0.6890(2) -0.27731(12) 0.0267(6) Uani 1 1 d . . . . .
H2 H -0.2020 0.7252 -0.2994 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1473(2) 0.72490(19) -0.22159(11) 0.0206(5) Uani 1 1 d . . . . .
C4 C -0.1010(2) 0.66760(19) -0.19160(11) 0.0206(5) Uani 1 1 d . . . . .
H4 H -0.0838 0.6890 -0.1535 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0804(2) 0.57928(19) -0.21760(11) 0.0205(5) Uani 1 1 d . . . . .
C6 C -0.1739(2) 0.81810(19) -0.19420(11) 0.0215(5) Uani 1 1 d . . . . .
C7 C -0.2595(2) 0.8594(2) -0.21498(12) 0.0238(6) Uani 1 1 d . . . . .
H7 H -0.2990 0.8281 -0.2476 0.029 Uiso 1 1 calc R . . . .
C8 C -0.2871(2) 0.9450(2) -0.18863(13) 0.0265(6) Uani 1 1 d . . . . .
H8 H -0.3452 0.9730 -0.2026 0.032 Uiso 1 1 calc R . . . .
C9 C -0.2277(2) 0.9887(2) -0.14126(13) 0.0256(6) Uani 1 1 d . . . . .
C10 C -0.1413(3) 0.9511(2) -0.11983(13) 0.0276(6) Uani 1 1 d . . . . .
H10 H -0.1012 0.9836 -0.0877 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1149(2) 0.8649(2) -0.14638(12) 0.0248(6) Uani 1 1 d . . . . .
H11 H -0.0566 0.8373 -0.1321 0.030 Uiso 1 1 calc R . . . .
C12 C -0.0347(2) 0.51599(19) -0.18657(11) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.0210(2) 0.54787(19) -0.13587(11) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.0330 0.6117 -0.1215 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0435(3) 0.4002(2) -0.13000(12) 0.0287(6) Uani 1 1 d . . . . .
H14 H 0.0707 0.3574 -0.1112 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0104(3) 0.3700(2) -0.18047(13) 0.0303(7) Uani 1 1 d . . . . .
H15 H -0.0192 0.3062 -0.1957 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3799(3) 0.4494(2) 0.25036(12) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.3888 0.4681 0.2890 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4099(2) 0.3637(2) 0.22563(12) 0.0256(6) Uani 1 1 d . . . . .
H17 H 0.4384 0.3250 0.2470 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3980(2) 0.3345(2) 0.16899(11) 0.0215(5) Uani 1 1 d . . . . .
C19 C 0.3567(2) 0.39549(19) 0.14003(11) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.3484 0.3790 0.1013 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3280(2) 0.48022(19) 0.16818(11) 0.0199(5) Uani 1 1 d . . . . .
C21 C 0.4259(2) 0.2425(2) 0.14015(12) 0.0225(5) Uani 1 1 d . . . . .
C22 C 0.5097(2) 0.1994(2) 0.16079(13) 0.0267(6) Uani 1 1 d . . . . .
H22 H 0.5510 0.2306 0.1929 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5334(3) 0.1120(2) 0.13514(13) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.5905 0.0829 0.1492 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4718(3) 0.0681(2) 0.08851(13) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.3887(3) 0.1088(2) 0.06664(13) 0.0273(6) Uani 1 1 d . . . . .
H25 H 0.3482 0.0773 0.0344 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3658(2) 0.1962(2) 0.09268(12) 0.0255(6) Uani 1 1 d . . . . .
H26 H 0.3089 0.2250 0.0782 0.031 Uiso 1 1 calc R . . . .
C27 C 0.2835(2) 0.54676(19) 0.13937(11) 0.0199(5) Uani 1 1 d . . . . .
C28 C 0.2317(2) 0.51892(19) 0.08728(11) 0.0224(5) Uani 1 1 d . . . . .
H28 H 0.2258 0.4559 0.0698 0.027 Uiso 1 1 calc R . . . .
C29 C 0.1992(3) 0.6671(2) 0.08723(12) 0.0307(7) Uani 1 1 d . . . . .
H29 H 0.1708 0.7113 0.0698 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2498(3) 0.6947(2) 0.13918(12) 0.0289(6) Uani 1 1 d . . . . .
H30 H 0.2548 0.7577 0.1567 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6030(2) 1.0948(2) 0.47808(12) 0.0242(6) Uani 1 1 d . . . . .
H31 H 0.6609 1.1235 0.5028 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5171(2) 1.1459(2) 0.46980(12) 0.0252(6) Uani 1 1 d . . . . .
H32 H 0.5176 1.2085 0.4877 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4302(2) 1.1042(2) 0.43488(12) 0.0229(5) Uani 1 1 d . . . . .
C34 C 0.4349(2) 1.0126(2) 0.40969(11) 0.0223(5) Uani 1 1 d . . . . .
H34 H 0.3765 0.9815 0.3862 0.027 Uiso 1 1 calc R . . . .
C35 C 0.5246(2) 0.9664(2) 0.41872(11) 0.0210(5) Uani 1 1 d . . . . .
C36 C 0.3347(2) 1.1544(2) 0.42549(13) 0.0258(6) Uani 1 1 d . . . . .
C37 C 0.3057(3) 1.2277(2) 0.46598(14) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.3504 1.2477 0.4986 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2132(3) 1.2712(2) 0.45914(16) 0.0368(8) Uani 1 1 d . . . . .
H38 H 0.1935 1.3208 0.4867 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1505(3) 1.2408(2) 0.41133(16) 0.0342(7) Uani 1 1 d . . . . .
C40 C 0.1770(3) 1.1705(2) 0.36983(15) 0.0325(7) Uani 1 1 d . . . . .
H40 H 0.1326 1.1522 0.3370 0.039 Uiso 1 1 calc R . . . .
C41 C 0.2701(2) 1.1270(2) 0.37697(13) 0.0274(6) Uani 1 1 d . . . . .
H41 H 0.2899 1.0785 0.3488 0.033 Uiso 1 1 calc R . . . .
C42 C 0.5329(2) 0.8689(2) 0.39064(11) 0.0215(5) Uani 1 1 d . . . . .
C43 C 0.4652(2) 0.8277(2) 0.34540(12) 0.0256(6) Uani 1 1 d . . . . .
H43 H 0.4139 0.8629 0.3319 0.031 Uiso 1 1 calc R . . . .
C44 C 0.5446(3) 0.6933(2) 0.34000(13) 0.0284(6) Uani 1 1 d . . . . .
H44 H 0.5499 0.6305 0.3237 0.034 Uiso 1 1 calc R . . . .
C45 C 0.6142(2) 0.7361(2) 0.38408(13) 0.0288(6) Uani 1 1 d . . . . .
H45 H 0.6685 0.7020 0.3962 0.035 Uiso 1 1 calc R . . . .
C46 C 0.9298(2) 0.96448(18) 0.56175(11) 0.0194(5) Uani 1 1 d . . . . .
H46 H 0.8810 1.0066 0.5785 0.023 Uiso 1 1 calc R . . . .
C47 C 1.0201(2) 0.95154(19) 0.59253(11) 0.0221(5) Uani 1 1 d . . . . .
H47 H 1.0327 0.9848 0.6293 0.027 Uiso 1 1 calc R . . . .
C48 C 1.0922(2) 0.88937(19) 0.56908(11) 0.0205(5) Uani 1 1 d . . . . .
C49 C 1.0705(2) 0.84516(19) 0.51430(11) 0.0193(5) Uani 1 1 d . . . . .
H49 H 1.1187 0.8033 0.4965 0.023 Uiso 1 1 calc R . . . .
C50 C 0.9789(2) 0.86213(18) 0.48574(11) 0.0188(5) Uani 1 1 d . . . . .
C51 C 0.9553(2) 0.81648(18) 0.42721(11) 0.0201(5) Uani 1 1 d . . . . .
C52 C 1.0215(3) 0.7530(2) 0.39991(12) 0.0271(6) Uani 1 1 d . . . . .
H52 H 1.0837 0.7394 0.4190 0.033 Uiso 1 1 calc R . . . .
C53 C 0.9129(2) 0.7314(2) 0.32214(12) 0.0264(6) Uani 1 1 d . . . . .
H53 H 0.8948 0.7014 0.2851 0.032 Uiso 1 1 calc R . . . .
C54 C 0.8473(2) 0.7964(2) 0.34864(12) 0.0273(6) Uani 1 1 d . . . . .
H54 H 0.7864 0.8113 0.3291 0.033 Uiso 1 1 calc R . . . .
C55 C 1.1895(2) 0.8702(2) 0.59965(11) 0.0230(6) Uani 1 1 d . . . . .
C56 C 1.2441(2) 0.9394(2) 0.63962(12) 0.0266(6) Uani 1 1 d . . . . .
H56 H 1.2164 0.9981 0.6488 0.032 Uiso 1 1 calc R . . . .
C57 C 1.3385(3) 0.9229(3) 0.66604(12) 0.0311(7) Uani 1 1 d . . . . .
H57 H 1.3767 0.9701 0.6927 0.037 Uiso 1 1 calc R . . . .
C58 C 1.3756(2) 0.8372(3) 0.65286(13) 0.0316(7) Uani 1 1 d . . . . .
C59 C 1.3228(3) 0.7663(2) 0.61476(14) 0.0316(7) Uani 1 1 d . . . . .
H59 H 1.3496 0.7072 0.6072 0.038 Uiso 1 1 calc R . . . .
C60 C 1.2290(2) 0.7836(2) 0.58763(13) 0.0272(6) Uani 1 1 d . . . . .
H60 H 1.1919 0.7360 0.5608 0.033 Uiso 1 1 calc R . . . .
C61 C 1.2864(10) 0.5476(6) 0.4493(3) 0.087(3) Uani 0.4 1 d D U P B 2
C62 C 1.3666(5) 0.5514(4) 0.4377(2) 0.0587(15) Uani 0.6 1 d D U P A 1
S3 S 0.3147(5) 0.4131(4) -0.2292(2) 0.0593(12) Uani 0.25 1 d D U P D 2
F10 F 0.2088(10) 0.5499(9) -0.2011(6) 0.064(3) Uani 0.25 1 d D U P D 2
F11 F 0.3316(14) 0.5522(11) -0.1463(6) 0.091(3) Uani 0.25 1 d D U P D 2
F12 F 0.3585(9) 0.5815(9) -0.2241(6) 0.074(3) Uani 0.25 1 d D U P D 2
O18 O 0.4267(12) 0.3997(17) -0.2147(9) 0.066(5) Uani 0.25 1 d D U P D 2
O19 O 0.2437(11) 0.3619(10) -0.2017(6) 0.071(4) Uani 0.25 1 d D . P D 2
O20 O 0.2879(12) 0.4035(11) -0.2866(5) 0.072(4) Uani 0.25 1 d D . P D 2
C84 C 0.3075(11) 0.5284(8) -0.1987(6) 0.068(3) Uani 0.25 1 d D U P D 2
S4 S -0.06736(7) 0.70741(5) -0.01101(3) 0.02714(15) Uani 1 1 d . . . . .
F16 F -0.0336(2) 0.88506(16) 0.00915(12) 0.0617(7) Uani 1 1 d . . . . .
F17 F -0.0388(3) 0.83090(19) 0.08105(10) 0.0668(8) Uani 1 1 d . . . . .
F18 F -0.1833(2) 0.84168(19) 0.03395(12) 0.0678(8) Uani 1 1 d . . . . .
O21 O -0.12747(18) 0.70693(17) -0.06138(9) 0.0315(5) Uani 1 1 d . . . . .
O22 O -0.1133(2) 0.64837(18) 0.01977(10) 0.0430(6) Uani 1 1 d . . . . .
O23 O 0.0464(2) 0.70364(17) -0.01425(10) 0.0380(6) Uani 1 1 d . . . . .
C83 C -0.0817(4) 0.8230(3) 0.03072(16) 0.0462(9) Uani 1 1 d . . . . .
S2 S 0.33621(10) 0.39818(9) -0.20395(6) 0.0363(3) Uani 0.75 1 d D U P E 1
F7 F 0.1921(4) 0.5046(4) -0.2277(2) 0.0907(15) Uani 0.75 1 d . U P E 1
F8 F 0.3371(5) 0.5770(3) -0.1753(3) 0.0914(14) Uani 0.75 1 d . U P E 1
F9 F 0.3457(3) 0.5172(4) -0.2630(2) 0.0827(13) Uani 0.75 1 d . U P E 1
O15 O 0.4502(4) 0.4053(4) -0.1971(3) 0.0504(13) Uani 0.75 1 d . . P E 1
O16 O 0.2843(3) 0.3944(3) -0.15474(15) 0.0456(9) Uani 0.75 1 d . . P E 1
O17 O 0.2912(3) 0.3348(3) -0.25057(16) 0.0559(11) Uani 0.75 1 d . . P E 1
C85 C 0.2966(5) 0.4998(5) -0.2192(3) 0.0629(14) Uani 0.75 1 d D U P E 1
S5 S 0.19429(6) 0.86291(5) 0.28713(3) 0.02694(15) Uani 1 1 d . . . . .
F13 F 0.09140(19) 0.99728(14) 0.26289(10) 0.0469(5) Uani 1 1 d . . . . .
F14 F -0.00890(17) 0.87932(19) 0.26509(12) 0.0599(7) Uani 1 1 d . . . . .
F15 F 0.0884(2) 0.87745(16) 0.19744(9) 0.0467(5) Uani 1 1 d . . . . .
O24 O 0.2874(2) 0.9030(2) 0.26983(14) 0.0499(7) Uani 1 1 d . . . . .
O25 O 0.1770(3) 0.89592(18) 0.34350(10) 0.0509(8) Uani 1 1 d . . . . .
O26 O 0.1785(2) 0.76561(15) 0.26738(9) 0.0324(5) Uani 1 1 d . . . . .
C79 C 0.0859(3) 0.9064(2) 0.25114(15) 0.0337(7) Uani 1 1 d . . . . .
O29 O 0.8165(3) 0.62225(19) 0.41787(13) 0.0507(7) Uani 1 1 d . U . . .
C69 C 0.9738(9) 0.5450(9) 0.4302(6) 0.109(4) Uani 0.6 1 d D U P F 1
H69A H 0.9916 0.4811 0.4190 0.163 Uiso 0.6 1 calc R . P F 1
H69B H 1.0220 0.5830 0.4143 0.163 Uiso 0.6 1 calc R . P F 1
H69C H 0.9818 0.5649 0.4701 0.163 Uiso 0.6 1 calc R . P F 1
C70 C 0.8595(7) 0.5542(6) 0.4105(4) 0.062(2) Uani 0.6 1 d D U P F 1
C71 C 0.8427(14) 0.4779(9) 0.3610(6) 0.139(7) Uani 0.6 1 d D U P F 1
H71A H 0.8885 0.4287 0.3650 0.208 Uiso 0.6 1 calc R . P F 1
H71B H 0.7677 0.4550 0.3566 0.208 Uiso 0.6 1 calc R . P F 1
H71C H 0.8607 0.5000 0.3289 0.208 Uiso 0.6 1 calc R . P F 1
C72 C 0.7105(15) 0.4860(11) 0.3950(9) 0.129(8) Uani 0.4 1 d D U P F 2
H72A H 0.7182 0.4233 0.3747 0.193 Uiso 0.4 1 calc R . P F 2
H72B H 0.6962 0.4861 0.4328 0.193 Uiso 0.4 1 calc R . P F 2
H72C H 0.6510 0.5118 0.3780 0.193 Uiso 0.4 1 calc R . P F 2
C73 C 0.8118(10) 0.5425(8) 0.3945(5) 0.059(3) Uani 0.4 1 d D U P F 2
C74 C 0.9141(14) 0.5019(9) 0.3736(8) 0.082(4) Uani 0.4 1 d D U P F 2
H74A H 0.8993 0.4374 0.3557 0.123 Uiso 0.4 1 calc R . P F 2
H74B H 0.9415 0.5347 0.3475 0.123 Uiso 0.4 1 calc R . P F 2
H74C H 0.9674 0.5075 0.4043 0.123 Uiso 0.4 1 calc R . P F 2
O30 O 0.5144(3) 0.6103(3) -0.02942(15) 0.0550(10) Uani 0.75 1 d D U P G 1
O31 O 0.5968(12) 0.5662(10) -0.0171(6) 0.069(3) Uani 0.25 1 d D U P H 2
C75 C 0.6385(4) 0.7086(4) 0.0339(2) 0.0692(14) Uani 1 1 d D U . . .
H75A H 0.6417 0.7362 0.0731 0.104 Uiso 0.75 1 calc R . P I 1
H75B H 0.6991 0.6704 0.0257 0.104 Uiso 0.75 1 calc R . P I 1
H75C H 0.6414 0.7569 0.0137 0.104 Uiso 0.75 1 calc R . P I 1
H75D H 0.6160 0.7544 0.0647 0.104 Uiso 0.25 1 calc R . P J 2
H75E H 0.7113 0.6927 0.0423 0.104 Uiso 0.25 1 calc R . P J 2
H75F H 0.6365 0.7334 0.0013 0.104 Uiso 0.25 1 calc R . P J 2
C76 C 0.561(3) 0.6216(19) 0.0236(17) 0.150(16) Uani 0.25 1 d D U P H 2
C77 C 0.5369(4) 0.6517(4) 0.0175(2) 0.0461(13) Uani 0.75 1 d D U P G 1
C78 C 0.4656(5) 0.6460(5) 0.0620(2) 0.094(2) Uani 1 1 d D U . . .
H78A H 0.4975 0.6839 0.0966 0.140 Uiso 0.75 1 calc R . P H 1
H78B H 0.3957 0.6679 0.0536 0.140 Uiso 0.75 1 calc R . P H 1
H78C H 0.4567 0.5826 0.0651 0.140 Uiso 0.75 1 calc R . P H 1
H78D H 0.4850 0.7028 0.0893 0.140 Uiso 0.25 1 calc R . P H 2
H78E H 0.4013 0.6538 0.0400 0.140 Uiso 0.25 1 calc R . P H 2
H78F H 0.4515 0.5966 0.0804 0.140 Uiso 0.25 1 calc R . P H 2
O28 O 1.3264(4) 1.1224(3) 0.72744(15) 0.0817(13) Uani 1 1 d . . . . .
C66 C 1.2604(4) 1.1534(4) 0.8148(3) 0.0747(16) Uani 1 1 d . . . . .
H66A H 1.2658 1.2152 0.8381 0.112 Uiso 1 1 calc GR . . . .
H66B H 1.2681 1.1090 0.8374 0.112 Uiso 1 1 calc GR . . . .
H66C H 1.1907 1.1423 0.7942 0.112 Uiso 1 1 calc GR . . . .
C67 C 1.3462(4) 1.1439(3) 0.77628(19) 0.0560(12) Uani 1 1 d . . . . .
C68 C 1.4578(4) 1.1639(5) 0.8006(2) 0.0727(16) Uani 1 1 d . . . . .
H68A H 1.5073 1.1364 0.7738 0.109 Uiso 1 1 calc GR . . . .
H68B H 1.4664 1.1383 0.8329 0.109 Uiso 1 1 calc GR . . . .
H68C H 1.4734 1.2300 0.8113 0.109 Uiso 1 1 calc GR . . . .
O27 O 1.2940(2) 0.8547(3) 0.76967(15) 0.0712(11) Uani 1 1 d . . . . .
C63 C 1.1772(4) 0.7230(4) 0.7443(2) 0.0658(14) Uani 1 1 d . . . . .
H63A H 1.2432 0.6914 0.7371 0.099 Uiso 1 1 calc GR . . . .
H63B H 1.1284 0.7080 0.7114 0.099 Uiso 1 1 calc GR . . . .
H63C H 1.1434 0.7035 0.7741 0.099 Uiso 1 1 calc GR . . . .
C64 C 1.2026(3) 0.8228(3) 0.75999(15) 0.0467(10) Uani 1 1 d . . . . .
C65 C 1.1117(4) 0.8833(3) 0.7630(2) 0.0562(11) Uani 1 1 d . . . . .
H65A H 1.1391 0.9471 0.7725 0.084 Uiso 1 1 calc GR . . . .
H65B H 1.0653 0.8721 0.7910 0.084 Uiso 1 1 calc GR . . . .
H65C H 1.0707 0.8704 0.7276 0.084 Uiso 1 1 calc GR . . . .
O32 O 0.1226(2) 0.7669(2) -0.12428(12) 0.0470(7) Uani 1 1 d . . . . .
C80 C 0.1880(4) 0.9048(3) -0.0635(2) 0.0532(11) Uani 1 1 d . . . . .
H80A H 0.1330 0.9312 -0.0832 0.080 Uiso 1 1 calc GR . . . .
H80B H 0.2582 0.9332 -0.0669 0.080 Uiso 1 1 calc GR . . . .
H80C H 0.1734 0.9158 -0.0249 0.080 Uiso 1 1 calc GR . . . .
C81 C 0.1871(3) 0.8045(3) -0.08713(15) 0.0396(8) Uani 1 1 d . . . . .
C82 C 0.2684(3) 0.7531(3) -0.06273(18) 0.0477(10) Uani 1 1 d . . . . .
H82A H 0.2580 0.6880 -0.0802 0.072 Uiso 1 1 calc GR . . . .
H82B H 0.2601 0.7621 -0.0235 0.072 Uiso 1 1 calc GR . . . .
H82C H 0.3402 0.7754 -0.0685 0.072 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 O2 95.67(11) . .
N7 Ag1 O2 90.27(11) . .
N7 Ag1 N3 173.87(10) . .
N6 Ag2 N5 72.44(8) . .
N11 Ag2 N5 124.53(9) . .
N11 Ag2 N6 150.03(10) . .
N9 Ag3 N10 71.41(8) . .
N9 Ag3 N13 148.29(8) . .
N9 Ag3 N14 135.35(8) . .
N13 Ag3 N10 137.17(8) . .
N13 Ag3 N14 71.56(8) . .
N14 Ag3 N10 84.16(8) . .
N1 Ag4 O1 90.88(8) 2_665 .
N1 Ag4 N2 70.81(8) 2_665 2_665
N2 Ag4 O1 139.14(9) 2_665 .
N15 Ag4 O1 111.28(9) . .
N15 Ag4 N1 133.66(10) . 2_665
N15 Ag4 N2 107.51(9) . 2_665
O1 S1 O11 112.7(3) . .
O1 S1 O13 111.0(3) . .
O1 S1 C61 105.1(3) . .
O1 S1 C62 102.7(2) . .
O11 S1 C61 95.2(5) . .
O12 S1 O1 121.8(3) . .
O12 S1 O11 110.6(4) . .
O12 S1 C61 107.8(5) . .
O13 S1 C62 105.7(3) . .
O14 S1 O1 114.6(3) . .
O14 S1 O13 112.3(4) . .
O14 S1 C62 109.8(4) . .
S1 O1 Ag4 132.35(15) . .
Ag1 O2 H2A 113.5 . .
Ag1 O2 H2B 113.6 . .
H2A O2 H2B 105.0 . .
C1 N1 Ag4 122.55(19) . 2_665
C1 N1 C5 117.4(3) . .
C5 N1 Ag4 117.55(19) . 2_665
C12 N2 Ag4 114.91(18) . 2_665
C15 N2 Ag4 126.18(19) . 2_665
C15 N2 C12 117.2(2) . .
C13 N3 Ag1 122.86(19) . .
C13 N3 C14 117.7(2) . .
C14 N3 Ag1 119.40(19) . .
O3 N4 C9 118.3(3) . .
O4 N4 O3 123.5(3) . .
O4 N4 C9 118.2(3) . .
C16 N5 Ag2 123.88(19) . .
C16 N5 C20 117.4(3) . .
C20 N5 Ag2 113.10(19) . .
C27 N6 Ag2 115.71(18) . .
C30 N6 Ag2 126.01(19) . .
C30 N6 C27 117.7(2) . .
C28 N7 Ag1 119.87(19) . .
C29 N7 Ag1 121.7(2) . .
C29 N7 C28 117.8(2) . .
O5 N8 O6 123.6(3) . .
O5 N8 C24 118.1(3) . .
O6 N8 C24 118.3(3) . .
C31 N9 Ag3 122.38(19) . .
C31 N9 C35 118.0(2) . .
C35 N9 Ag3 119.58(19) . .
C42 N10 Ag3 109.53(19) . .
C45 N10 Ag3 128.4(2) . .
C45 N10 C42 117.1(3) . .
C43 N11 Ag2 124.0(2) . .
C43 N11 C44 117.2(3) . .
C44 N11 Ag2 118.5(2) . .
O7 N12 O8 124.1(3) . .
O7 N12 C39 118.0(4) . .
O8 N12 C39 117.9(4) . .
C46 N13 Ag3 123.08(18) . .
C46 N13 C50 117.6(2) . .
C50 N13 Ag3 119.00(17) . .
C51 N14 Ag3 112.67(18) . .
C51 N14 C54 117.5(3) . .
C54 N14 Ag3 128.7(2) . .
C52 N15 Ag4 121.6(2) . .
C53 N15 Ag4 121.21(19) . .
C53 N15 C52 117.2(3) . .
O9 N16 C58 118.2(3) . .
O10 N16 O9 123.6(3) . .
O10 N16 C58 118.2(3) . .
N1 C1 H1 118.2 . .
N1 C1 C2 123.5(3) . .
C2 C1 H1 118.2 . .
C1 C2 H2 120.1 . .
C1 C2 C3 119.8(3) . .
C3 C2 H2 120.1 . .
C2 C3 C4 117.0(3) . .
C2 C3 C6 122.4(3) . .
C4 C3 C6 120.5(2) . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
N1 C5 C4 122.6(3) . .
N1 C5 C12 116.4(2) . .
C4 C5 C12 121.0(2) . .
C7 C6 C3 120.5(2) . .
C11 C6 C3 120.0(3) . .
C11 C6 C7 119.5(3) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.8(3) . .
C8 C7 H7 119.6 . .
C7 C8 H8 121.0 . .
C7 C8 C9 118.1(3) . .
C9 C8 H8 121.0 . .
C8 C9 N4 118.3(3) . .
C8 C9 C10 123.0(3) . .
C10 C9 N4 118.7(3) . .
C9 C10 H10 120.8 . .
C11 C10 C9 118.4(3) . .
C11 C10 H10 120.8 . .
C6 C11 H11 119.9 . .
C10 C11 C6 120.2(3) . .
C10 C11 H11 119.9 . .
N2 C12 C5 117.3(2) . .
N2 C12 C13 121.1(3) . .
C13 C12 C5 121.6(2) . .
N3 C13 C12 120.9(3) . .
N3 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
N3 C14 H14 119.7 . .
N3 C14 C15 120.5(3) . .
C15 C14 H14 119.7 . .
N2 C15 C14 122.4(3) . .
N2 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N5 C16 H16 118.2 . .
N5 C16 C17 123.7(3) . .
C17 C16 H16 118.2 . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.4(3) . .
C18 C17 H17 120.3 . .
C17 C18 C19 117.2(3) . .
C17 C18 C21 122.0(3) . .
C19 C18 C21 120.8(2) . .
C18 C19 H19 120.2 . .
C20 C19 C18 119.6(3) . .
C20 C19 H19 120.2 . .
N5 C20 C19 122.7(3) . .
N5 C20 C27 115.8(2) . .
C19 C20 C27 121.6(2) . .
C22 C21 C18 120.8(3) . .
C22 C21 C26 119.1(3) . .
C26 C21 C18 120.1(3) . .
C21 C22 H22 119.5 . .
C23 C22 C21 121.0(3) . .
C23 C22 H22 119.5 . .
C22 C23 H23 120.9 . .
C22 C23 C24 118.3(3) . .
C24 C23 H23 120.9 . .
C23 C24 N8 118.8(3) . .
C25 C24 N8 118.8(3) . .
C25 C24 C23 122.4(3) . .
C24 C25 H25 120.6 . .
C26 C25 C24 118.7(3) . .
C26 C25 H25 120.6 . .
C21 C26 H26 119.8 . .
C25 C26 C21 120.5(3) . .
C25 C26 H26 119.8 . .
N6 C27 C20 118.2(2) . .
N6 C27 C28 120.3(3) . .
C28 C27 C20 121.5(2) . .
N7 C28 C27 121.6(3) . .
N7 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
N7 C29 H29 119.7 . .
N7 C29 C30 120.7(3) . .
C30 C29 H29 119.7 . .
N6 C30 C29 122.0(3) . .
N6 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
N9 C31 H31 118.4 . .
N9 C31 C32 123.2(3) . .
C32 C31 H31 118.4 . .
C31 C32 H32 120.4 . .
C31 C32 C33 119.2(3) . .
C33 C32 H32 120.4 . .
C32 C33 C36 121.8(3) . .
C34 C33 C32 117.5(3) . .
C34 C33 C36 120.7(3) . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.2(3) . .
C35 C34 H34 119.9 . .
N9 C35 C34 121.9(3) . .
N9 C35 C42 117.0(2) . .
C34 C35 C42 121.1(2) . .
C37 C36 C33 120.4(3) . .
C41 C36 C33 120.4(3) . .
C41 C36 C37 119.1(3) . .
C36 C37 H37 119.5 . .
C38 C37 C36 121.0(3) . .
C38 C37 H37 119.5 . .
C37 C38 H38 120.9 . .
C39 C38 C37 118.1(3) . .
C39 C38 H38 120.9 . .
C38 C39 N12 118.6(3) . .
C38 C39 C40 122.9(3) . .
C40 C39 N12 118.5(3) . .
C39 C40 H40 120.7 . .
C39 C40 C41 118.6(3) . .
C41 C40 H40 120.7 . .
C36 C41 H41 119.9 . .
C40 C41 C36 120.2(3) . .
C40 C41 H41 119.9 . .
N10 C42 C35 118.3(2) . .
N10 C42 C43 120.6(3) . .
C43 C42 C35 121.1(3) . .
N11 C43 C42 122.0(3) . .
N11 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
N11 C44 H44 119.9 . .
N11 C44 C45 120.3(3) . .
C45 C44 H44 119.9 . .
N10 C45 C44 122.8(3) . .
N10 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
N13 C46 H46 118.3 . .
N13 C46 C47 123.4(3) . .
C47 C46 H46 118.3 . .
C46 C47 H47 120.3 . .
C46 C47 C48 119.3(2) . .
C48 C47 H47 120.3 . .
C47 C48 C49 117.3(2) . .
C47 C48 C55 122.6(2) . .
C49 C48 C55 120.1(3) . .
C48 C49 H49 119.9 . .
C50 C49 C48 120.2(3) . .
C50 C49 H49 119.9 . .
N13 C50 C49 122.0(2) . .
N13 C50 C51 117.1(2) . .
C49 C50 C51 120.9(2) . .
N14 C51 C50 118.2(2) . .
N14 C51 C52 120.5(2) . .
C52 C51 C50 121.3(2) . .
N15 C52 C51 122.1(3) . .
N15 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
N15 C53 H53 119.4 . .
N15 C53 C54 121.2(3) . .
C54 C53 H53 119.4 . .
N14 C54 C53 121.4(3) . .
N14 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C56 C55 C48 120.4(3) . .
C60 C55 C48 120.2(3) . .
C60 C55 C56 119.4(3) . .
C55 C56 H56 119.8 . .
C57 C56 C55 120.4(3) . .
C57 C56 H56 119.8 . .
C56 C57 H57 120.7 . .
C58 C57 C56 118.6(3) . .
C58 C57 H57 120.7 . .
C57 C58 N16 118.2(3) . .
C57 C58 C59 122.9(3) . .
C59 C58 N16 118.9(3) . .
C58 C59 H59 120.8 . .
C58 C59 C60 118.4(3) . .
C60 C59 H59 120.8 . .
C55 C60 H60 119.8 . .
C59 C60 C55 120.3(3) . .
C59 C60 H60 119.8 . .
F4 C61 S1 109.0(7) . .
F5 C61 S1 114.4(6) . .
F5 C61 F4 117.3(11) . .
F6 C61 S1 106.5(7) . .
F6 C61 F4 110.6(11) . .
F6 C61 F5 98.0(9) . .
F1 C62 S1 108.2(5) . .
F1 C62 F3 115.5(7) . .
F2 C62 S1 109.6(4) . .
F2 C62 F1 108.6(6) . .
F2 C62 F3 101.3(6) . .
F3 C62 S1 113.2(5) . .
O18 S3 C84 100.8(11) . .
O19 S3 O18 110.4(13) . .
O19 S3 C84 107.3(8) . .
O20 S3 O18 115.1(12) . .
O20 S3 O19 115.5(9) . .
O20 S3 C84 106.2(9) . .
F10 C84 S3 109.4(10) . .
F10 C84 F11 100.9(13) . .
F10 C84 F12 105.3(12) . .
F11 C84 S3 116.0(11) . .
F12 C84 S3 112.7(11) . .
F12 C84 F11 111.2(15) . .
O21 S4 O23 115.45(15) . .
O21 S4 C83 103.44(17) . .
O22 S4 O21 114.13(16) . .
O22 S4 O23 114.53(16) . .
O22 S4 C83 104.14(19) . .
O23 S4 C83 103.00(18) . .
F16 C83 S4 110.6(3) . .
F16 C83 F17 108.7(4) . .
F17 C83 S4 110.4(3) . .
F18 C83 S4 111.4(3) . .
F18 C83 F16 107.6(3) . .
F18 C83 F17 108.0(3) . .
O15 S2 O16 114.0(3) . .
O15 S2 C85 106.8(4) . .
O16 S2 C85 104.1(3) . .
O17 S2 O15 116.0(3) . .
O17 S2 O16 113.6(2) . .
O17 S2 C85 100.2(4) . .
F7 C85 S2 115.1(5) . .
F7 C85 F8 108.9(6) . .
F7 C85 F9 108.8(6) . .
F8 C85 S2 109.6(5) . .
F9 C85 S2 111.5(4) . .
F9 C85 F8 102.2(6) . .
O24 S5 O26 114.98(17) . .
O24 S5 C79 102.84(16) . .
O25 S5 O24 114.4(2) . .
O25 S5 O26 114.81(16) . .
O25 S5 C79 104.31(17) . .
O26 S5 C79 103.31(15) . .
F13 C79 S5 111.4(2) . .
F13 C79 F14 107.3(3) . .
F14 C79 S5 111.0(2) . .
F15 C79 S5 111.4(2) . .
F15 C79 F13 107.7(3) . .
F15 C79 F14 107.9(3) . .
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 . .
O29 C70 C69 124.8(8) . .
O29 C70 C71 125.7(9) . .
C71 C70 C69 102.5(9) . .
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 . .
O29 C73 C72 118.5(10) . .
O29 C73 C74 117.7(11) . .
C72 C73 C74 123.1(12) . .
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 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H75D C75 H75E 109.5 . .
H75D C75 H75F 109.5 . .
H75E C75 H75F 109.5 . .
C76 C75 H75D 109.5 . .
C76 C75 H75E 109.5 . .
C76 C75 H75F 109.5 . .
C77 C75 H75A 109.5 . .
C77 C75 H75B 109.5 . .
C77 C75 H75C 109.5 . .
O31 C76 C75 104.9(11) . .
O31 C76 C78 147.3(16) . .
C75 C76 C78 106.9(11) . .
O30 C77 C75 121.9(5) . .
O30 C77 C78 121.8(5) . .
C75 C77 C78 116.3(5) . .
C76 C78 H78D 109.5 . .
C76 C78 H78E 109.5 . .
C76 C78 H78F 109.5 . .
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 . .
H78D C78 H78E 109.5 . .
H78D C78 H78F 109.5 . .
H78E C78 H78F 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C67 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
C67 C66 H66C 109.5 . .
O28 C67 C66 121.7(5) . .
O28 C67 C68 121.6(5) . .
C66 C67 C68 116.7(4) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
O27 C64 C63 121.7(4) . .
O27 C64 C65 120.7(5) . .
C63 C64 C65 117.5(4) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
O32 C81 C80 121.1(4) . .
O32 C81 C82 122.1(4) . .
C80 C81 C82 116.8(3) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O2 2.522(4) .
Ag1 N3 2.187(2) .
Ag1 N7 2.185(2) .
Ag2 N5 2.349(3) .
Ag2 N6 2.286(2) .
Ag2 N11 2.190(2) .
Ag3 N9 2.232(2) .
Ag3 N10 2.482(3) .
Ag3 N13 2.245(2) .
Ag3 N14 2.424(3) .
Ag4 O1 2.475(2) .
Ag4 N1 2.314(3) 2_665
Ag4 N2 2.397(2) 2_665
Ag4 N15 2.248(3) .
S1 O1 1.447(2) .
S1 O11 1.519(6) .
S1 O12 1.372(7) .
S1 O13 1.455(5) .
S1 O14 1.385(5) .
S1 C61 1.782(8) .
S1 C62 1.744(6) .
F1 C62 1.361(6) .
F2 C62 1.351(6) .
F3 C62 1.376(7) .
F4 C61 1.385(8) .
F5 C61 1.372(7) .
F6 C61 1.369(8) .
O2 H2A 0.9748 .
O2 H2B 0.9705 .
O3 N4 1.227(4) .
O4 N4 1.224(4) .
O5 N8 1.229(4) .
O6 N8 1.231(4) .
O7 N12 1.222(5) .
O8 N12 1.226(5) .
O9 N16 1.219(5) .
O10 N16 1.219(5) .
N1 Ag4 2.314(3) 2_665
N1 C1 1.340(4) .
N1 C5 1.351(3) .
N2 Ag4 2.397(2) 2_665
N2 C12 1.336(4) .
N2 C15 1.331(4) .
N3 C13 1.339(4) .
N3 C14 1.343(4) .
N4 C9 1.471(4) .
N5 C16 1.335(4) .
N5 C20 1.349(3) .
N6 C27 1.344(4) .
N6 C30 1.335(4) .
N7 C28 1.339(4) .
N7 C29 1.338(4) .
N8 C24 1.470(4) .
N9 C31 1.335(4) .
N9 C35 1.351(3) .
N10 C42 1.340(4) .
N10 C45 1.318(4) .
N11 C43 1.334(4) .
N11 C44 1.337(4) .
N12 C39 1.476(4) .
N13 C46 1.345(3) .
N13 C50 1.350(3) .
N14 C51 1.338(3) .
N14 C54 1.340(4) .
N15 C52 1.337(4) .
N15 C53 1.330(4) .
N16 C58 1.472(4) .
C1 H1 0.9500 .
C1 C2 1.375(4) .
C2 H2 0.9500 .
C2 C3 1.396(4) .
C3 C4 1.397(4) .
C3 C6 1.481(4) .
C4 H4 0.9500 .
C4 C5 1.388(4) .
C5 C12 1.482(4) .
C6 C7 1.402(4) .
C6 C11 1.402(4) .
C7 H7 0.9500 .
C7 C8 1.380(4) .
C8 H8 0.9500 .
C8 C9 1.384(4) .
C9 C10 1.386(4) .
C10 H10 0.9500 .
C10 C11 1.385(4) .
C11 H11 0.9500 .
C12 C13 1.395(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.378(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.381(4) .
C17 H17 0.9500 .
C17 C18 1.394(4) .
C18 C19 1.398(4) .
C18 C21 1.481(4) .
C19 H19 0.9500 .
C19 C20 1.388(4) .
C20 C27 1.479(4) .
C21 C22 1.399(4) .
C21 C26 1.400(4) .
C22 H22 0.9500 .
C22 C23 1.383(4) .
C23 H23 0.9500 .
C23 C24 1.384(4) .
C24 C25 1.384(4) .
C25 H25 0.9500 .
C25 C26 1.384(4) .
C26 H26 0.9500 .
C27 C28 1.398(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.388(4) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C32 1.387(4) .
C32 H32 0.9500 .
C32 C33 1.393(4) .
C33 C34 1.389(4) .
C33 C36 1.483(4) .
C34 H34 0.9500 .
C34 C35 1.386(4) .
C35 C42 1.491(4) .
C36 C37 1.401(4) .
C36 C41 1.398(4) .
C37 H37 0.9500 .
C37 C38 1.382(5) .
C38 H38 0.9500 .
C38 C39 1.376(5) .
C39 C40 1.378(5) .
C40 H40 0.9500 .
C40 C41 1.389(4) .
C41 H41 0.9500 .
C42 C43 1.390(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.389(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C46 C47 1.384(4) .
C47 H47 0.9500 .
C47 C48 1.391(4) .
C48 C49 1.397(4) .
C48 C55 1.482(4) .
C49 H49 0.9500 .
C49 C50 1.388(4) .
C50 C51 1.488(4) .
C51 C52 1.386(4) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C53 C54 1.388(4) .
C54 H54 0.9500 .
C55 C56 1.397(4) .
C55 C60 1.395(4) .
C56 H56 0.9500 .
C56 C57 1.388(4) .
C57 H57 0.9500 .
C57 C58 1.370(5) .
C58 C59 1.379(5) .
C59 H59 0.9500 .
C59 C60 1.392(4) .
C60 H60 0.9500 .
S3 O18 1.467(12) .
S3 O19 1.459(11) .
S3 O20 1.441(11) .
S3 C84 1.744(11) .
F10 C84 1.296(11) .
F11 C84 1.303(11) .
F12 C84 1.303(11) .
S4 O21 1.439(2) .
S4 O22 1.433(3) .
S4 O23 1.440(3) .
S4 C83 1.843(4) .
F16 C83 1.327(5) .
F17 C83 1.329(5) .
F18 C83 1.324(5) .
S2 O15 1.429(5) .
S2 O16 1.448(4) .
S2 O17 1.407(4) .
S2 C85 1.750(6) .
F7 C85 1.325(8) .
F8 C85 1.461(10) .
F9 C85 1.369(7) .
S5 O24 1.430(3) .
S5 O25 1.430(3) .
S5 O26 1.439(2) .
S5 C79 1.822(4) .
F13 C79 1.334(4) .
F14 C79 1.334(4) .
F15 C79 1.329(4) .
O29 C70 1.164(8) .
O29 C73 1.210(11) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C69 C70 1.516(9) .
C70 C71 1.491(9) .
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 1.503(10) .
C73 C74 1.519(9) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
O30 C77 1.216(7) .
O31 C76 1.284(16) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C75 H75D 0.9800 .
C75 H75E 0.9800 .
C75 H75F 0.9800 .
C75 C76 1.560(15) .
C75 C77 1.489(7) .
C76 C78 1.593(14) .
C77 C78 1.494(7) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 H78D 0.9800 .
C78 H78E 0.9800 .
C78 H78F 0.9800 .
O28 C67 1.209(5) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C66 C67 1.483(8) .
C67 C68 1.488(7) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O27 C64 1.214(5) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C63 C64 1.482(7) .
C64 C65 1.489(6) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
O32 C81 1.219(4) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C80 C81 1.495(6) .
C81 C82 1.497(6) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
