#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:51:43 +0100 (vie 25 de mar de 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006305.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_7006305
loop_
_publ_author_name
'Kozlova, Marina N.'
'Ferlay, Sylvie'
'Solovieva, Svetlana E.'
'Antipin, Igor S.'
'Konovalov, Alexander I.'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: on the formation of 1-D silver coordination
 networks by thiacalixarenes bearing nitrile groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5126
_journal_page_last               5131
_journal_paper_doi               10.1039/b712351e
_journal_year                    2007
_chemical_formula_moiety
'2(C112 H136 Ag2 N8 O8 S8), 0.5(C6 H16 O2), 2(C3 H8 O), 8( C H Cl3)'
_chemical_formula_sum            'C241 H304 Ag4 B4 Cl24 F16 N16 O19 S16'
_chemical_formula_weight         5871.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.780(2)
_cell_length_b                   15.006(3)
_cell_length_c                   23.042(2)
_cell_measurement_reflns_used    2577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.51
_cell_volume                     7144.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74628
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3030
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.974
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         30720
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.5277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3317
_reflns_number_gt                17499
_reflns_number_total             30720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712351e.txt
_cod_data_source_block           e984a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7144.9(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52769(5) 0.56087(9) 0.15049(4) 0.0595(3) Uani 1 1 d . . .
Ag2 Ag 0.03964(5) 0.61143(10) 0.65332(4) 0.0673(3) Uani 1 1 d . . .
S1 S 0.38743(11) 0.80732(15) 0.49979(11) 0.0310(5) Uani 1 1 d . . .
C1 C 0.4237(4) 0.7046(6) 0.4806(4) 0.0241(18) Uani 1 1 d . . .
C2 C 0.3960(4) 0.6214(6) 0.4896(4) 0.0265(19) Uani 1 1 d . . .
C3 C 0.4310(4) 0.5442(6) 0.4807(4) 0.0262(19) Uani 1 1 d . . .
C4 C 0.4941(4) 0.5531(7) 0.4627(4) 0.034(2) Uani 1 1 d . . .
H4 H 0.5177 0.5007 0.4558 0.041 Uiso 1 1 calc R . .
C5 C 0.5219(5) 0.6340(6) 0.4551(5) 0.039(2) Uani 1 1 d . . .
C6 C 0.4854(4) 0.7108(6) 0.4642(4) 0.032(2) Uani 1 1 d . . .
H6 H 0.5037 0.7679 0.4590 0.038 Uiso 1 1 calc R . .
O1 O 0.3369(3) 0.6171(5) 0.5098(2) 0.0286(13) Uani 1 1 d . . .
C7 C 0.3394(5) 0.6114(10) 0.5713(4) 0.046(2) Uani 1 1 d . . .
H7A H 0.3674 0.6589 0.5899 0.055 Uiso 1 1 calc R . .
H7B H 0.3569 0.5529 0.5851 0.055 Uiso 1 1 calc R . .
C8 C 0.2711(5) 0.6223(7) 0.5862(4) 0.037(2) Uani 1 1 d . . .
H8A H 0.2549 0.6821 0.5736 0.045 Uiso 1 1 calc R . .
H8B H 0.2431 0.5772 0.5648 0.045 Uiso 1 1 calc R . .
C9 C 0.2677(5) 0.6119(10) 0.6504(5) 0.052(3) Uani 1 1 d . . .
H9A H 0.2970 0.6556 0.6718 0.062 Uiso 1 1 calc R . .
H9B H 0.2824 0.5514 0.6627 0.062 Uiso 1 1 calc R . .
C10 C 0.1980(6) 0.6267(9) 0.6656(5) 0.054(3) Uani 1 1 d . . .
N1 N 0.1499(5) 0.6294(10) 0.6735(5) 0.081(4) Uani 1 1 d . . .
C11 C 0.5918(5) 0.6446(7) 0.4405(6) 0.049(3) Uani 1 1 d . . .
C12 C 0.6326(5) 0.6881(10) 0.4966(5) 0.062(4) Uani 1 1 d . . .
H12A H 0.6211 0.7512 0.4993 0.093 Uiso 1 1 calc R . .
H12B H 0.6789 0.6828 0.4928 0.093 Uiso 1 1 calc R . .
H12C H 0.6225 0.6569 0.5319 0.093 Uiso 1 1 calc R . .
C13 C 0.6219(8) 0.5536(11) 0.4297(11) 0.131(9) Uani 1 1 d . . .
H13A H 0.6077 0.5101 0.4574 0.196 Uiso 1 1 calc R . .
H13B H 0.6692 0.5585 0.4351 0.196 Uiso 1 1 calc R . .
H13C H 0.6079 0.5341 0.3898 0.196 Uiso 1 1 calc R . .
C14 C 0.5974(6) 0.7107(10) 0.3914(5) 0.059(3) Uani 1 1 d . . .
H14A H 0.5809 0.6835 0.3542 0.089 Uiso 1 1 calc R . .
H14B H 0.6429 0.7272 0.3904 0.089 Uiso 1 1 calc R . .
H14C H 0.5721 0.7641 0.3981 0.089 Uiso 1 1 calc R . .
S2 S 0.40758(11) 0.43652(15) 0.49849(12) 0.0356(6) Uani 1 1 d . . .
C16 C 0.3247(4) 0.4251(6) 0.4711(4) 0.029(2) Uani 1 1 d . . .
C17 C 0.3041(4) 0.4329(5) 0.4123(3) 0.0233(18) Uani 1 1 d . . .
C18 C 0.2395(4) 0.4157(5) 0.3928(3) 0.0213(17) Uani 1 1 d . . .
C19 C 0.1965(4) 0.3898(6) 0.4318(4) 0.0281(19) Uani 1 1 d . . .
H19 H 0.1522 0.3808 0.4182 0.034 Uiso 1 1 calc R . .
C20 C 0.2179(4) 0.3765(6) 0.4917(4) 0.0273(19) Uani 1 1 d . . .
C21 C 0.2819(4) 0.3965(6) 0.5101(4) 0.0234(18) Uani 1 1 d . . .
H21 H 0.2971 0.3906 0.5503 0.028 Uiso 1 1 calc R . .
O2 O 0.3463(3) 0.4599(4) 0.3726(3) 0.0272(13) Uani 1 1 d . . .
C22 C 0.3813(5) 0.3861(7) 0.3491(5) 0.041(3) Uani 1 1 d . . .
H22A H 0.3506 0.3396 0.3332 0.049 Uiso 1 1 calc R . .
H22B H 0.4117 0.3592 0.3802 0.049 Uiso 1 1 calc R . .
C23 C 0.4185(5) 0.4237(8) 0.3007(5) 0.040(2) Uani 1 1 d . . .
H23A H 0.3879 0.4531 0.2709 0.048 Uiso 1 1 calc R . .
H23B H 0.4497 0.4691 0.3174 0.048 Uiso 1 1 calc R . .
C24 C 0.4549(5) 0.3505(8) 0.2719(5) 0.050(3) Uani 1 1 d . . .
H24A H 0.4920 0.3300 0.2992 0.060 Uiso 1 1 calc R . .
H24B H 0.4258 0.2991 0.2626 0.060 Uiso 1 1 calc R . .
C25 C 0.4784(7) 0.3839(10) 0.2184(7) 0.072(4) Uani 1 1 d . . .
N2 N 0.4993(5) 0.4194(8) 0.1810(5) 0.068 Uani 1 1 d . . .
C26 C 0.1716(8) 0.3422(11) 0.5352(7) 0.080(2) Uani 1 1 d . . .
C27 C 0.1670(7) 0.4140(10) 0.5820(7) 0.080(2) Uani 1 1 d . . .
H27A H 0.1988 0.4017 0.6155 0.120 Uiso 1 1 calc R . .
H27B H 0.1234 0.4137 0.5946 0.120 Uiso 1 1 calc R . .
H27C H 0.1757 0.4726 0.5657 0.120 Uiso 1 1 calc R . .
C28 C 0.1929(7) 0.2569(10) 0.5603(7) 0.080(2) Uani 1 1 d . . .
H28A H 0.1947 0.2130 0.5290 0.120 Uiso 1 1 calc R . .
H28B H 0.1623 0.2367 0.5871 0.120 Uiso 1 1 calc R . .
H28C H 0.2360 0.2636 0.5817 0.120 Uiso 1 1 calc R . .
C29 C 0.1017(7) 0.3267(11) 0.5026(7) 0.080(2) Uani 1 1 d . . .
H29A H 0.1051 0.2940 0.4662 0.120 Uiso 1 1 calc R . .
H29B H 0.0808 0.3844 0.4936 0.120 Uiso 1 1 calc R . .
H29C H 0.0757 0.2921 0.5276 0.120 Uiso 1 1 calc R . .
S3 S 0.21038(12) 0.41628(14) 0.31808(10) 0.0309(5) Uani 1 1 d . . .
C30 C 0.2293(4) 0.5219(6) 0.2895(4) 0.028(2) Uani 1 1 d . . .
C31 C 0.2149(4) 0.6022(6) 0.3164(3) 0.0232(17) Uani 1 1 d . . .
C32 C 0.2241(4) 0.6817(6) 0.2878(4) 0.0242(19) Uani 1 1 d . . .
C33 C 0.2432(4) 0.6810(6) 0.2307(4) 0.0272(19) Uani 1 1 d . . .
H33 H 0.2470 0.7357 0.2105 0.033 Uiso 1 1 calc R . .
C34 C 0.2563(4) 0.6018(7) 0.2040(3) 0.0289(19) Uani 1 1 d . . .
C35 C 0.2499(4) 0.5224(6) 0.2352(4) 0.028(2) Uani 1 1 d . . .
H35 H 0.2601 0.4675 0.2179 0.034 Uiso 1 1 calc R . .
O3 O 0.1957(3) 0.6026(4) 0.3722(2) 0.0287(13) Uani 1 1 d . . .
C36 C 0.1275(5) 0.6002(8) 0.3738(4) 0.039(2) Uani 1 1 d . . .
H36A H 0.1092 0.5443 0.3562 0.047 Uiso 1 1 calc R . .
H36B H 0.1066 0.6514 0.3523 0.047 Uiso 1 1 calc R . .
C37 C 0.1173(5) 0.6050(8) 0.4381(4) 0.044(2) Uani 1 1 d . . .
H37A H 0.1407 0.5551 0.4591 0.053 Uiso 1 1 calc R . .
H37B H 0.1358 0.6614 0.4547 0.053 Uiso 1 1 calc R . .
C38 C 0.0473(5) 0.6002(11) 0.4474(5) 0.057(3) Uani 1 1 d . . .
H38A H 0.0238 0.6481 0.4245 0.068 Uiso 1 1 calc R . .
H38B H 0.0296 0.5424 0.4324 0.068 Uiso 1 1 calc R . .
C39 C 0.0353(6) 0.6090(10) 0.5078(5) 0.056(3) Uani 1 1 d . . .
N3 N 0.0270(5) 0.6094(9) 0.5560(4) 0.067(3) Uani 1 1 d . . .
C40 C 0.2768(5) 0.5971(6) 0.1413(4) 0.034(2) Uani 1 1 d . . .
C41 C 0.3438(5) 0.5456(9) 0.1424(5) 0.053(3) Uani 1 1 d . . .
H41A H 0.3593 0.5487 0.1037 0.080 Uiso 1 1 calc R . .
H41B H 0.3377 0.4831 0.1529 0.080 Uiso 1 1 calc R . .
H41C H 0.3757 0.5732 0.1713 0.080 Uiso 1 1 calc R . .
C42 C 0.2813(8) 0.6883(8) 0.1156(5) 0.072(5) Uani 1 1 d . . .
H42A H 0.2380 0.7148 0.1095 0.109 Uiso 1 1 calc R . .
H42B H 0.2994 0.6840 0.0781 0.109 Uiso 1 1 calc R . .
H42C H 0.3094 0.7258 0.1424 0.109 Uiso 1 1 calc R . .
C43 C 0.2259(5) 0.5391(7) 0.1035(4) 0.043(3) Uani 1 1 d . . .
H43A H 0.1827 0.5649 0.1047 0.065 Uiso 1 1 calc R . .
H43B H 0.2264 0.4783 0.1191 0.065 Uiso 1 1 calc R . .
H43C H 0.2365 0.5377 0.0631 0.065 Uiso 1 1 calc R . .
S4 S 0.19767(12) 0.78671(15) 0.31128(9) 0.0313(5) Uani 1 1 d . . .
C44 C 0.2229(4) 0.7972(5) 0.3879(4) 0.0225(17) Uani 1 1 d . . .
C45 C 0.2864(4) 0.7857(6) 0.4099(4) 0.0241(18) Uani 1 1 d . . .
C46 C 0.3051(4) 0.8080(5) 0.4683(4) 0.0223(17) Uani 1 1 d . . .
C47 C 0.2591(4) 0.8402(6) 0.5020(4) 0.0259(19) Uani 1 1 d . . .
H47 H 0.2716 0.8526 0.5421 0.031 Uiso 1 1 calc R . .
C48 C 0.1955(4) 0.8551(5) 0.4800(4) 0.0237(18) Uani 1 1 d . . .
C49 C 0.1777(4) 0.8305(5) 0.4228(4) 0.0225(18) Uani 1 1 d . . .
H49 H 0.1338 0.8365 0.4070 0.027 Uiso 1 1 calc R . .
O4 O 0.3306(3) 0.7502(4) 0.3746(3) 0.0270(13) Uani 1 1 d . . .
C50 C 0.3681(6) 0.8183(7) 0.3484(6) 0.049(3) Uani 1 1 d . . .
H50A H 0.4000 0.8457 0.3781 0.058 Uiso 1 1 calc R . .
H50B H 0.3395 0.8656 0.3303 0.058 Uiso 1 1 calc R . .
C51 C 0.4020(6) 0.7702(8) 0.3027(5) 0.053(3) Uani 1 1 d . . .
H51A H 0.3737 0.7732 0.2654 0.064 Uiso 1 1 calc R . .
H51B H 0.4420 0.8037 0.2972 0.064 Uiso 1 1 calc R . .
C52 C 0.4197(7) 0.6779(10) 0.3132(5) 0.062(4) Uani 1 1 d . . .
H52A H 0.3799 0.6417 0.3132 0.075 Uiso 1 1 calc R . .
H52B H 0.4444 0.6725 0.3522 0.075 Uiso 1 1 calc R . .
C53 C 0.4596(5) 0.6421(8) 0.2683(5) 0.047(3) Uani 1 1 d . . .
N4 N 0.4882(4) 0.6162(8) 0.2317(4) 0.055(2) Uani 1 1 d . . .
C54 C 0.1471(5) 0.8927(7) 0.5199(4) 0.033(2) Uani 1 1 d . . .
C55 C 0.1439(6) 0.8266(10) 0.5711(5) 0.060(3) Uani 1 1 d . . .
H55A H 0.1151 0.8504 0.5984 0.090 Uiso 1 1 calc R . .
H55B H 0.1874 0.8185 0.5914 0.090 Uiso 1 1 calc R . .
H55C H 0.1273 0.7692 0.5559 0.090 Uiso 1 1 calc R . .
C56 C 0.0785(5) 0.8966(9) 0.4884(6) 0.057(3) Uani 1 1 d . . .
H56A H 0.0778 0.9371 0.4550 0.086 Uiso 1 1 calc R . .
H56B H 0.0486 0.9182 0.5153 0.086 Uiso 1 1 calc R . .
H56C H 0.0654 0.8368 0.4746 0.086 Uiso 1 1 calc R . .
C57 C 0.1692(7) 0.9837(8) 0.5407(6) 0.060(3) Uani 1 1 d . . .
H57A H 0.1892 1.0144 0.5096 0.090 Uiso 1 1 calc R . .
H57B H 0.2009 0.9779 0.5751 0.090 Uiso 1 1 calc R . .
H57C H 0.1319 1.0182 0.5509 0.090 Uiso 1 1 calc R . .
S6 S 0.69602(11) 0.41956(15) -0.16766(9) 0.0290(5) Uani 1 1 d . . .
C58 C 0.7302(4) 0.4212(6) -0.0928(4) 0.0235(17) Uani 1 1 d . . .
C59 C 0.7956(4) 0.4373(6) -0.0777(3) 0.0211(17) Uani 1 1 d . . .
C60 C 0.8205(4) 0.4251(6) -0.0200(4) 0.0257(18) Uani 1 1 d . . .
C61 C 0.7812(4) 0.3941(5) 0.0209(3) 0.0199(16) Uani 1 1 d . . .
H61 H 0.7992 0.3871 0.0603 0.024 Uiso 1 1 calc R . .
C62 C 0.7158(4) 0.3730(5) 0.0058(4) 0.0254(19) Uani 1 1 d . . .
C63 C 0.6921(4) 0.3876(6) -0.0518(4) 0.0221(17) Uani 1 1 d . . .
H63 H 0.6480 0.3740 -0.0638 0.026 Uiso 1 1 calc R . .
O5 O 0.8334(3) 0.4715(4) -0.1179(3) 0.0266(13) Uani 1 1 d . . .
C64 C 0.8698(4) 0.4067(7) -0.1471(5) 0.038(2) Uani 1 1 d . . .
H64A H 0.8404 0.3652 -0.1704 0.045 Uiso 1 1 calc R . .
H64B H 0.8985 0.3719 -0.1185 0.045 Uiso 1 1 calc R . .
C65 C 0.9088(5) 0.4602(9) -0.1860(5) 0.050(3) Uani 1 1 d . . .
H65A H 0.9367 0.5027 -0.1620 0.060 Uiso 1 1 calc R . .
H65B H 0.8793 0.4949 -0.2139 0.060 Uiso 1 1 calc R . .
C66 C 0.9515(6) 0.3993(9) -0.2199(5) 0.056(3) Uani 1 1 d . . .
H66A H 0.9833 0.3673 -0.1925 0.068 Uiso 1 1 calc R . .
H66B H 0.9243 0.3547 -0.2427 0.068 Uiso 1 1 calc R . .
C67 C 0.9854(6) 0.4560(10) -0.2595(5) 0.061(3) Uani 1 1 d . . .
N5 N 1.0068(6) 0.5055(10) -0.2910(5) 0.082(4) Uani 1 1 d . . .
C68 C 0.6722(7) 0.3384(9) 0.0502(5) 0.0590(16) Uani 1 1 d . . .
C69 C 0.6614(7) 0.2386(9) 0.0400(5) 0.0590(16) Uani 1 1 d . . .
H69A H 0.6319 0.2295 0.0045 0.089 Uiso 1 1 calc R . .
H69B H 0.6426 0.2126 0.0734 0.089 Uiso 1 1 calc R . .
H69C H 0.7029 0.2097 0.0357 0.089 Uiso 1 1 calc R . .
C70 C 0.6070(6) 0.3938(9) 0.0478(5) 0.0590(16) Uani 1 1 d . . .
H70A H 0.6166 0.4546 0.0615 0.089 Uiso 1 1 calc R . .
H70B H 0.5777 0.3654 0.0730 0.089 Uiso 1 1 calc R . .
H70C H 0.5863 0.3955 0.0076 0.089 Uiso 1 1 calc R . .
C71 C 0.7066(6) 0.3400(9) 0.1124(5) 0.0590(16) Uani 1 1 d . . .
H71A H 0.7456 0.3031 0.1143 0.089 Uiso 1 1 calc R . .
H71B H 0.6775 0.3166 0.1396 0.089 Uiso 1 1 calc R . .
H71C H 0.7186 0.4015 0.1232 0.089 Uiso 1 1 calc R . .
S5 S 0.90427(11) 0.43711(16) 0.00343(11) 0.0344(6) Uani 1 1 d . . .
C72 C 0.9281(4) 0.5425(6) -0.0204(4) 0.0255(19) Uani 1 1 d . . .
C73 C 0.8955(4) 0.6208(7) -0.0096(4) 0.0288(19) Uani 1 1 d . . .
C74 C 0.9232(4) 0.7038(6) -0.0226(4) 0.030(2) Uani 1 1 d . . .
C75 C 0.9837(4) 0.7054(6) -0.0427(4) 0.029(2) Uani 1 1 d . . .
H75 H 1.0030 0.7615 -0.0489 0.035 Uiso 1 1 calc R . .
C76 C 1.0178(4) 0.6277(6) -0.0543(4) 0.029(2) Uani 1 1 d . . .
C77 C 0.9893(4) 0.5466(6) -0.0410(4) 0.028(2) Uani 1 1 d . . .
H77 H 1.0121 0.4928 -0.0461 0.033 Uiso 1 1 calc R . .
O6 O 0.8362(3) 0.6206(4) 0.0088(3) 0.0378(16) Uani 1 1 d . . .
C78 C 0.8377(5) 0.6229(9) 0.0725(5) 0.054(3) Uani 1 1 d . . .
H78A H 0.8576 0.6786 0.0890 0.065 Uiso 1 1 calc R . .
H78B H 0.8613 0.5711 0.0909 0.065 Uiso 1 1 calc R . .
C79 C 0.7639(6) 0.6184(10) 0.0798(6) 0.066(3) Uani 1 1 d . . .
H79A H 0.7409 0.6687 0.0590 0.079 Uiso 1 1 calc R . .
H79B H 0.7452 0.5620 0.0634 0.079 Uiso 1 1 calc R . .
C80 C 0.7566(7) 0.6236(13) 0.1438(7) 0.082(5) Uani 1 1 d . . .
H80A H 0.7734 0.6813 0.1597 0.099 Uiso 1 1 calc R . .
H80B H 0.7815 0.5751 0.1649 0.099 Uiso 1 1 calc R . .
C81 C 0.6856(7) 0.6149(10) 0.1518(6) 0.066(3) Uani 1 1 d . . .
N6 N 0.6332(5) 0.6054(9) 0.1541(5) 0.067(3) Uani 1 1 d . . .
C82 C 1.0834(7) 0.6312(12) -0.0757(8) 0.089(3) Uani 1 1 d . . .
C83 C 1.1151(7) 0.5442(12) -0.0805(8) 0.089(3) Uani 1 1 d . . .
H83A H 1.0852 0.5031 -0.1026 0.133 Uiso 1 1 calc R . .
H83B H 1.1274 0.5201 -0.0414 0.133 Uiso 1 1 calc R . .
H83C H 1.1539 0.5516 -0.1008 0.133 Uiso 1 1 calc R . .
C84 C 1.1292(7) 0.6797(12) -0.0237(8) 0.089(3) Uani 1 1 d . . .
H84A H 1.1737 0.6821 -0.0340 0.133 Uiso 1 1 calc R . .
H84B H 1.1281 0.6459 0.0126 0.133 Uiso 1 1 calc R . .
H84C H 1.1134 0.7404 -0.0183 0.133 Uiso 1 1 calc R . .
C85 C 1.0830(7) 0.6918(11) -0.1252(8) 0.089(3) Uani 1 1 d . . .
H85A H 1.1270 0.6973 -0.1366 0.133 Uiso 1 1 calc R . .
H85B H 1.0676 0.7505 -0.1142 0.133 Uiso 1 1 calc R . .
H85C H 1.0542 0.6684 -0.1581 0.133 Uiso 1 1 calc R . .
S8 S 0.89176(11) 0.80770(16) -0.00200(12) 0.0367(6) Uani 1 1 d . . .
C86 C 0.8085(4) 0.8102(6) -0.0288(4) 0.0268(19) Uani 1 1 d . . .
C87 C 0.7854(4) 0.7858(5) -0.0865(4) 0.0258(19) Uani 1 1 d . . .
C88 C 0.7219(4) 0.7988(6) -0.1052(4) 0.0236(18) Uani 1 1 d . . .
C89 C 0.6777(5) 0.8329(6) -0.0673(4) 0.029(2) Uani 1 1 d . . .
H89 H 0.6332 0.8395 -0.0810 0.034 Uiso 1 1 calc R . .
C90 C 0.6997(4) 0.8563(5) -0.0104(4) 0.0221(18) Uani 1 1 d . . .
C91 C 0.7660(4) 0.8453(6) 0.0079(4) 0.0270(19) Uani 1 1 d . . .
H91 H 0.7822 0.8623 0.0465 0.032 Uiso 1 1 calc R . .
O7 O 0.8266(3) 0.7507(4) -0.1228(3) 0.0353(15) Uani 1 1 d . . .
C92 C 0.8603(6) 0.8146(9) -0.1530(5) 0.054(3) Uani 1 1 d . . .
H92A H 0.8899 0.8500 -0.1255 0.064 Uiso 1 1 calc R . .
H92B H 0.8298 0.8554 -0.1757 0.064 Uiso 1 1 calc R . .
C93 C 0.8993(5) 0.7580(9) -0.1945(5) 0.048(3) Uani 1 1 d . . .
H93A H 0.9288 0.7163 -0.1715 0.058 Uiso 1 1 calc R . .
H93B H 0.8694 0.7231 -0.2220 0.058 Uiso 1 1 calc R . .
C94 C 0.9375(5) 0.8231(11) -0.2275(6) 0.063(4) Uani 1 1 d . . .
H94A H 0.9717 0.8513 -0.2004 0.075 Uiso 1 1 calc R . .
H94B H 0.9086 0.8705 -0.2450 0.075 Uiso 1 1 calc R . .
C95 C 0.9683(7) 0.7723(11) -0.2758(6) 0.068(4) Uani 1 1 d . . .
N7 N 0.9912(7) 0.7346(11) -0.3081(6) 0.094(5) Uani 1 1 d . . .
C96 C 0.6543(5) 0.8938(6) 0.0326(4) 0.034(2) Uani 1 1 d . . .
C97 C 0.6597(6) 0.8349(10) 0.0876(5) 0.065(4) Uani 1 1 d . . .
H97A H 0.6320 0.8591 0.1157 0.097 Uiso 1 1 calc R . .
H97B H 0.7047 0.8339 0.1053 0.097 Uiso 1 1 calc R . .
H97C H 0.6458 0.7741 0.0770 0.097 Uiso 1 1 calc R . .
C98 C 0.5848(6) 0.8920(9) 0.0042(5) 0.058(3) Uani 1 1 d . . .
H98A H 0.5808 0.9306 -0.0304 0.087 Uiso 1 1 calc R . .
H98B H 0.5558 0.9134 0.0320 0.087 Uiso 1 1 calc R . .
H98C H 0.5730 0.8308 -0.0075 0.087 Uiso 1 1 calc R . .
C99 C 0.6702(9) 0.9944(9) 0.0428(8) 0.091(6) Uani 1 1 d . . .
H99A H 0.6696 1.0248 0.0050 0.136 Uiso 1 1 calc R . .
H99B H 0.7132 1.0005 0.0644 0.136 Uiso 1 1 calc R . .
H99C H 0.6378 1.0214 0.0653 0.136 Uiso 1 1 calc R . .
S7 S 0.68960(12) 0.78810(15) -0.17884(10) 0.0318(5) Uani 1 1 d . . .
C100 C 0.7120(4) 0.6826(6) -0.2030(4) 0.0218(18) Uani 1 1 d . . .
C101 C 0.7015(4) 0.6054(7) -0.1728(3) 0.0271(18) Uani 1 1 d . . .
C102 C 0.7166(4) 0.5209(6) -0.1983(4) 0.028(2) Uani 1 1 d . . .
C103 C 0.7411(4) 0.5196(6) -0.2521(3) 0.0243(18) Uani 1 1 d . . .
H103 H 0.7516 0.4637 -0.2681 0.029 Uiso 1 1 calc R . .
C104 C 0.7511(4) 0.5981(6) -0.2841(3) 0.0212(17) Uani 1 1 d . . .
C105 C 0.7368(4) 0.6776(6) -0.2572(4) 0.0232(18) Uani 1 1 d . . .
H105 H 0.7442 0.7318 -0.2767 0.028 Uiso 1 1 calc R . .
O8 O 0.6800(3) 0.6058(4) -0.1186(2) 0.0271(12) Uani 1 1 d . . .
C106 C 0.6105(4) 0.6068(8) -0.1201(4) 0.036(2) Uani 1 1 d . . .
H10A H 0.5915 0.5529 -0.1399 0.043 Uiso 1 1 calc R . .
H10B H 0.5922 0.6601 -0.1412 0.043 Uiso 1 1 calc R . .
C107 C 0.5963(5) 0.6089(8) -0.0569(4) 0.041(2) Uani 1 1 d . . .
H10C H 0.6163 0.5563 -0.0363 0.049 Uiso 1 1 calc R . .
H10D H 0.6159 0.6630 -0.0378 0.049 Uiso 1 1 calc R . .
C108 C 0.5245(5) 0.6088(10) -0.0518(4) 0.050(3) Uani 1 1 d . . .
H10E H 0.5052 0.6633 -0.0706 0.060 Uiso 1 1 calc R . .
H10F H 0.5047 0.5568 -0.0733 0.060 Uiso 1 1 calc R . .
C109 C 0.5089(6) 0.6053(9) 0.0081(5) 0.054(3) Uani 1 1 d . . .
N8 N 0.5018(5) 0.5968(7) 0.0555(4) 0.056(3) Uani 1 1 d . . .
C110 C 0.7752(5) 0.5917(6) -0.3442(4) 0.033(2) Uani 1 1 d . . .
C111 C 0.7809(6) 0.6862(7) -0.3726(4) 0.044(3) Uani 1 1 d . . .
H11A H 0.8129 0.7218 -0.3484 0.066 Uiso 1 1 calc R . .
H11B H 0.7387 0.7161 -0.3752 0.066 Uiso 1 1 calc R . .
H11C H 0.7945 0.6795 -0.4118 0.066 Uiso 1 1 calc R . .
C112 C 0.7272(6) 0.5356(7) -0.3840(4) 0.043(3) Uani 1 1 d . . .
H11D H 0.7476 0.5164 -0.4183 0.064 Uiso 1 1 calc R . .
H11E H 0.6887 0.5713 -0.3965 0.064 Uiso 1 1 calc R . .
H11F H 0.7145 0.4831 -0.3625 0.064 Uiso 1 1 calc R . .
C113 C 0.8416(5) 0.5477(8) -0.3398(5) 0.046(3) Uani 1 1 d . . .
H11G H 0.8720 0.5820 -0.3131 0.069 Uiso 1 1 calc R . .
H11H H 0.8572 0.5459 -0.3785 0.069 Uiso 1 1 calc R . .
H11I H 0.8384 0.4868 -0.3249 0.069 Uiso 1 1 calc R . .
B1 B 0.0401(15) 0.252(2) 0.6784(15) 0.129(2) Uani 1 1 d . . .
F1 F -0.0204(6) 0.2759(9) 0.6461(5) 0.129(2) Uani 1 1 d . . .
F2 F 0.0761(6) 0.3264(9) 0.6770(6) 0.129(2) Uani 1 1 d . . .
F3 F 0.0642(6) 0.1754(10) 0.6527(6) 0.129(2) Uani 1 1 d . . .
F4 F 0.0350(6) 0.2388(9) 0.7351(6) 0.129(2) Uani 1 1 d . . .
B2 B 0.4077(9) 0.6605(14) 0.7866(9) 0.175(3) Uani 1 1 d D . .
F5 F 0.4039(7) 0.5804(9) 0.7568(7) 0.175(3) Uani 1 1 d D . .
F6 F 0.4426(7) 0.7157(10) 0.7550(7) 0.175(3) Uani 1 1 d D . .
F7 F 0.3443(6) 0.6888(11) 0.7863(7) 0.175(3) Uani 1 1 d D . .
F8 F 0.4329(7) 0.6577(11) 0.8419(6) 0.175(3) Uani 1 1 d D . .
C114 C 0.0218(11) 0.6068(18) 0.1618(8) 0.1221(10) Uani 1 1 d . . .
H114 H -0.0181 0.6054 0.1826 0.147 Uiso 1 1 calc R . .
Cl1 Cl 0.0181(3) 0.7030(5) 0.1134(2) 0.1221(10) Uani 1 1 d . . .
Cl2 Cl 0.0228(3) 0.5137(5) 0.1176(2) 0.1221(10) Uani 1 1 d . . .
Cl3 Cl 0.0865(3) 0.6069(5) 0.2109(2) 0.1221(10) Uani 1 1 d . . .
C115 C 0.8240(12) 0.8692(18) 0.2336(9) 0.1285(12) Uani 1 1 d . . .
H115 H 0.8594 0.8793 0.2658 0.154 Uiso 1 1 calc R . .
Cl4 Cl 0.8518(3) 0.8422(5) 0.1711(2) 0.1285(12) Uani 1 1 d . . .
Cl5 Cl 0.7696(3) 0.9733(5) 0.2177(2) 0.1285(12) Uani 1 1 d . . .
Cl6 Cl 0.7623(3) 0.7968(5) 0.2544(2) 0.1285(12) Uani 1 1 d . . .
C116 C 0.3312(9) 0.8640(12) 0.7171(7) 0.083 Uani 1 1 d . . .
H116 H 0.3567 0.8274 0.7476 0.100 Uiso 1 1 calc R . .
Cl7 Cl 0.3619(2) 0.8414(3) 0.65027(15) 0.0790(10) Uani 1 1 d . . .
Cl8 Cl 0.2547(3) 0.8394(7) 0.7196(3) 0.173(4) Uani 1 1 d . . .
Cl9 Cl 0.3488(3) 0.9803(7) 0.7342(3) 0.156 Uani 1 1 d . . .
C117 C 0.5145(6) 0.5790(9) 0.6683(5) 0.053(3) Uani 1 1 d . . .
H117 H 0.4778 0.5971 0.6907 0.063 Uiso 1 1 calc R . .
Cl10 Cl 0.5212(2) 0.6636(4) 0.61602(15) 0.0882(13) Uani 1 1 d . . .
Cl11 Cl 0.4925(2) 0.4769(4) 0.63627(16) 0.096 Uani 1 1 d . . .
Cl12 Cl 0.58046(19) 0.5723(5) 0.71772(17) 0.122(2) Uani 1 1 d . . .
C118 C 0.8999(12) 0.4968(14) 0.2541(9) 0.054(6) Uani 0.50 1 d PD . .
H118 H 0.8616 0.4996 0.2770 0.065 Uiso 0.50 1 calc PR . .
C119 C 0.8830(8) 0.4221(13) 0.2117(8) 0.038(5) Uani 0.50 1 d PD . .
H11J H 0.8360 0.4196 0.2021 0.057 Uiso 0.50 1 calc PR . .
H11K H 0.8984 0.3655 0.2293 0.057 Uiso 0.50 1 calc PR . .
H11L H 0.9038 0.4325 0.1760 0.057 Uiso 0.50 1 calc PR . .
C120 C 0.9565(12) 0.471(2) 0.3009(12) 0.076(9) Uani 0.50 1 d PD . .
H12D H 0.9897 0.4387 0.2822 0.115 Uiso 0.50 1 calc PR . .
H12E H 0.9399 0.4328 0.3305 0.115 Uiso 0.50 1 calc PR . .
H12F H 0.9753 0.5250 0.3195 0.115 Uiso 0.50 1 calc PR . .
O9 O 0.8962(6) 0.5702(11) 0.2253(6) 0.042(3) Uani 0.50 1 d P . .
H9 H 0.8748 0.6076 0.2425 0.063 Uiso 0.50 1 calc PR . .
C121 C 0.4953(9) 0.3877(11) 0.8092(8) 0.108(3) Uani 1 1 d D . .
H121 H 0.5291 0.4147 0.7868 0.129 Uiso 1 1 calc R . .
C122 C 0.4362(8) 0.3455(13) 0.7720(9) 0.108(3) Uani 1 1 d D . .
H12G H 0.4125 0.3071 0.7968 0.161 Uiso 1 1 calc R . .
H12H H 0.4513 0.3101 0.7404 0.161 Uiso 1 1 calc R . .
H12I H 0.4074 0.3929 0.7554 0.161 Uiso 1 1 calc R . .
C123 C 0.5188(9) 0.3099(11) 0.8527(8) 0.108(3) Uani 1 1 d D . .
H12J H 0.4919 0.2570 0.8437 0.161 Uiso 1 1 calc R . .
H12K H 0.5150 0.3289 0.8928 0.161 Uiso 1 1 calc R . .
H12L H 0.5640 0.2955 0.8484 0.161 Uiso 1 1 calc R . .
O10 O 0.4659(6) 0.4502(9) 0.8535(6) 0.108(3) Uani 1 1 d . . .
H10 H 0.4877 0.4460 0.8863 0.161 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N8 Ag1 N4 129.6(4) . . ?
N8 Ag1 N6 95.4(4) . . ?
N4 Ag1 N6 106.9(4) . . ?
N8 Ag1 N2 117.8(4) . . ?
N4 Ag1 N2 87.7(4) . . ?
N6 Ag1 N2 121.8(4) . . ?
N5 Ag2 N3 124.5(5) 1_456 . ?
N5 Ag2 N1 109.3(5) 1_456 . ?
N3 Ag2 N1 102.3(4) . . ?
N5 Ag2 N7 100.3(5) 1_456 1_456 ?
N3 Ag2 N7 112.6(5) . 1_456 ?
N1 Ag2 N7 106.9(5) . 1_456 ?
C46 S1 C1 108.4(4) . . ?
C6 C1 C2 120.7(8) . . ?
C6 C1 S1 116.0(7) . . ?
C2 C1 S1 122.7(6) . . ?
O1 C2 C3 121.0(8) . . ?
O1 C2 C1 119.7(8) . . ?
C3 C2 C1 119.3(7) . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 S2 124.8(7) . . ?
C4 C3 S2 116.3(7) . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 117.9(8) . . ?
C4 C5 C11 123.0(9) . . ?
C6 C5 C11 119.0(9) . . ?
C1 C6 C5 121.2(9) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 O1 C7 114.1(7) . . ?
O1 C7 C8 106.7(8) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C9 C8 C7 111.0(8) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 110.7(9) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C9 173.3(17) . . ?
C10 N1 Ag2 156.5(13) . . ?
C14 C11 C13 113.4(13) . . ?
C14 C11 C5 112.4(9) . . ?
C13 C11 C5 110.8(9) . . ?
C14 C11 C12 105.0(9) . . ?
C13 C11 C12 107.6(12) . . ?
C5 C11 C12 107.2(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 S2 C16 106.8(4) . . ?
C17 C16 C21 120.3(8) . . ?
C17 C16 S2 121.8(7) . . ?
C21 C16 S2 117.4(7) . . ?
C16 C17 O2 121.2(8) . . ?
C16 C17 C18 119.2(8) . . ?
O2 C17 C18 119.6(7) . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 S3 117.2(6) . . ?
C17 C18 S3 122.2(6) . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 117.3(8) . . ?
C21 C20 C26 121.0(10) . . ?
C19 C20 C26 121.6(10) . . ?
C20 C21 C16 121.7(8) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C17 O2 C22 113.3(7) . . ?
O2 C22 C23 107.5(9) . . ?
O2 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C22 111.3(9) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.2(10) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N2 C25 C24 171.1(17) . . ?
C25 N2 Ag1 141.5(11) . . ?
C28 C26 C27 112.2(14) . . ?
C28 C26 C20 111.5(12) . . ?
C27 C26 C20 108.1(12) . . ?
C28 C26 C29 106.6(14) . . ?
C27 C26 C29 108.3(13) . . ?
C20 C26 C29 110.1(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 S3 C30 107.5(4) . . ?
C35 C30 C31 120.2(8) . . ?
C35 C30 S3 116.7(7) . . ?
C31 C30 S3 122.4(7) . . ?
O3 C31 C32 120.4(8) . . ?
O3 C31 C30 120.7(8) . . ?
C32 C31 C30 118.8(7) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 S4 123.8(7) . . ?
C33 C32 S4 114.7(6) . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.0(7) . . ?
C33 C34 C40 122.8(9) . . ?
C35 C34 C40 119.2(9) . . ?
C30 C35 C34 122.0(9) . . ?
C30 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C31 O3 C36 114.2(7) . . ?
O3 C36 C37 105.5(8) . . ?
O3 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O3 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C38 C37 C36 112.2(9) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 113.9(10) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N3 C39 C38 174.9(17) . . ?
C39 N3 Ag2 164.6(10) . . ?
C42 C40 C34 111.2(8) . . ?
C42 C40 C43 110.8(10) . . ?
C34 C40 C43 107.9(8) . . ?
C42 C40 C41 111.1(10) . . ?
C34 C40 C41 109.5(8) . . ?
C43 C40 C41 106.2(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C32 S4 C44 108.1(4) . . ?
C45 C44 C49 120.9(7) . . ?
C45 C44 S4 121.4(6) . . ?
C49 C44 S4 117.1(6) . . ?
C44 C45 O4 120.0(7) . . ?
C44 C45 C46 118.8(7) . . ?
O4 C45 C46 121.2(8) . . ?
C47 C46 C45 119.0(8) . . ?
C47 C46 S1 117.6(6) . . ?
C45 C46 S1 123.0(6) . . ?
C48 C47 C46 122.8(8) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C47 C48 C49 117.2(8) . . ?
C47 C48 C54 120.0(8) . . ?
C49 C48 C54 122.7(7) . . ?
C48 C49 C44 121.2(8) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C45 O4 C50 112.9(7) . . ?
O4 C50 C51 105.3(8) . . ?
O4 C50 H50A 110.7 . . ?
C51 C50 H50A 110.7 . . ?
O4 C50 H50B 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C52 C51 C50 118.0(10) . . ?
C52 C51 H51A 107.8 . . ?
C50 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
C50 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C51 C52 C53 112.2(10) . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
N4 C53 C52 176.8(13) . . ?
C53 N4 Ag1 170.0(9) . . ?
C57 C54 C56 110.8(10) . . ?
C57 C54 C48 109.0(8) . . ?
C56 C54 C48 111.4(8) . . ?
C57 C54 C55 112.1(9) . . ?
C56 C54 C55 105.9(9) . . ?
C48 C54 C55 107.6(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C102 S6 C58 106.7(4) . . ?
C59 C58 C63 120.4(7) . . ?
C59 C58 S6 121.4(6) . . ?
C63 C58 S6 116.9(6) . . ?
O5 C59 C60 120.8(7) . . ?
O5 C59 C58 120.7(7) . . ?
C60 C59 C58 118.3(7) . . ?
C59 C60 C61 120.5(8) . . ?
C59 C60 S5 122.2(6) . . ?
C61 C60 S5 117.0(6) . . ?
C60 C61 C62 122.0(7) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 116.1(8) . . ?
C63 C62 C68 121.3(9) . . ?
C61 C62 C68 122.6(8) . . ?
C62 C63 C58 122.6(8) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
C59 O5 C64 115.3(7) . . ?
O5 C64 C65 105.2(9) . . ?
O5 C64 H64A 110.7 . . ?
C65 C64 H64A 110.7 . . ?
O5 C64 H64B 110.7 . . ?
C65 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C64 C65 C66 111.2(10) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 108.0(11) . . ?
C67 C66 H66A 110.1 . . ?
C65 C66 H66A 110.1 . . ?
C67 C66 H66B 110.1 . . ?
C65 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
N5 C67 C66 173.4(15) . . ?
C67 N5 Ag2 173.2(13) . 1_654 ?
C62 C68 C69 108.5(10) . . ?
C62 C68 C71 111.7(10) . . ?
C69 C68 C71 101.9(11) . . ?
C62 C68 C70 111.3(10) . . ?
C69 C68 C70 113.4(11) . . ?
C71 C68 C70 109.6(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 S5 C60 107.1(4) . . ?
C73 C72 C77 119.9(8) . . ?
C73 C72 S5 123.0(7) . . ?
C77 C72 S5 116.0(7) . . ?
O6 C73 C72 122.3(8) . . ?
O6 C73 C74 118.4(8) . . ?
C72 C73 C74 119.2(8) . . ?
C75 C74 C73 119.3(8) . . ?
C75 C74 S8 116.6(7) . . ?
C73 C74 S8 123.1(7) . . ?
C74 C75 C76 122.9(8) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C77 C76 C75 116.6(8) . . ?
C77 C76 C82 121.5(10) . . ?
C75 C76 C82 121.8(10) . . ?
C76 C77 C72 122.0(8) . . ?
C76 C77 H77 119.0 . . ?
C72 C77 H77 119.0 . . ?
C73 O6 C78 113.1(7) . . ?
O6 C78 C79 101.0(9) . . ?
O6 C78 H78A 111.6 . . ?
C79 C78 H78A 111.6 . . ?
O6 C78 H78B 111.6 . . ?
C79 C78 H78B 111.6 . . ?
H78A C78 H78B 109.4 . . ?
C80 C79 C78 107.9(11) . . ?
C80 C79 H79A 110.1 . . ?
C78 C79 H79A 110.1 . . ?
C80 C79 H79B 110.1 . . ?
C78 C79 H79B 110.1 . . ?
H79A C79 H79B 108.4 . . ?
C79 C80 C81 108.5(13) . . ?
C79 C80 H80A 110.0 . . ?
C81 C80 H80A 110.0 . . ?
C79 C80 H80B 110.0 . . ?
C81 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
N6 C81 C80 175.2(16) . . ?
C81 N6 Ag1 169.3(13) . . ?
C85 C82 C83 117.4(15) . . ?
C85 C82 C76 110.5(12) . . ?
C83 C82 C76 115.1(13) . . ?
C85 C82 C84 104.6(14) . . ?
C83 C82 C84 102.8(13) . . ?
C76 C82 C84 104.8(13) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 S8 C74 107.4(4) . . ?
C91 C86 C87 119.7(8) . . ?
C91 C86 S8 117.1(7) . . ?
C87 C86 S8 123.0(7) . . ?
C88 C87 O7 120.8(8) . . ?
C88 C87 C86 118.9(8) . . ?
O7 C87 C86 120.3(8) . . ?
C87 C88 C89 121.6(8) . . ?
C87 C88 S7 123.3(6) . . ?
C89 C88 S7 114.7(6) . . ?
C90 C89 C88 120.0(8) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 118.0(7) . . ?
C89 C90 C96 122.4(8) . . ?
C91 C90 C96 119.7(8) . . ?
C86 C91 C90 121.8(8) . . ?
C86 C91 H91 119.1 . . ?
C90 C91 H91 119.1 . . ?
C87 O7 C92 114.6(7) . . ?
O7 C92 C93 104.4(10) . . ?
O7 C92 H92A 110.9 . . ?
C93 C92 H92A 110.9 . . ?
O7 C92 H92B 110.9 . . ?
C93 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C94 C93 C92 106.9(11) . . ?
C94 C93 H93A 110.3 . . ?
C92 C93 H93A 110.3 . . ?
C94 C93 H93B 110.3 . . ?
C92 C93 H93B 110.3 . . ?
H93A C93 H93B 108.6 . . ?
C93 C94 C95 108.9(12) . . ?
C93 C94 H94A 109.9 . . ?
C95 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
C95 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
N7 C95 C94 177.2(16) . . ?
C95 N7 Ag2 156.3(15) . 1_654 ?
C98 C96 C97 109.1(10) . . ?
C98 C96 C90 109.5(8) . . ?
C97 C96 C90 108.9(8) . . ?
C98 C96 C99 105.0(11) . . ?
C97 C96 C99 115.9(11) . . ?
C90 C96 C99 108.4(8) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 S7 C88 107.5(4) . . ?
C101 C100 C105 119.9(8) . . ?
C101 C100 S7 122.3(7) . . ?
C105 C100 S7 117.7(6) . . ?
O8 C101 C100 122.7(9) . . ?
O8 C101 C102 118.7(8) . . ?
C100 C101 C102 118.5(7) . . ?
C103 C102 C101 119.4(8) . . ?
C103 C102 S6 118.4(7) . . ?
C101 C102 S6 121.7(7) . . ?
C102 C103 C104 122.6(8) . . ?
C102 C103 H103 118.7 . . ?
C104 C103 H103 118.7 . . ?
C105 C104 C103 115.6(7) . . ?
C105 C104 C110 124.4(7) . . ?
C103 C104 C110 120.0(7) . . ?
C104 C105 C100 123.9(8) . . ?
C104 C105 H105 118.0 . . ?
C100 C105 H105 118.0 . . ?
C101 O8 C106 113.6(6) . . ?
O8 C106 C107 105.8(7) . . ?
O8 C106 H10A 110.6 . . ?
C107 C106 H10A 110.6 . . ?
O8 C106 H10B 110.6 . . ?
C107 C106 H10B 110.6 . . ?
H10A C106 H10B 108.7 . . ?
C108 C107 C106 111.6(8) . . ?
C108 C107 H10C 109.3 . . ?
C106 C107 H10C 109.3 . . ?
C108 C107 H10D 109.3 . . ?
C106 C107 H10D 109.3 . . ?
H10C C107 H10D 108.0 . . ?
C109 C108 C107 113.3(9) . . ?
C109 C108 H10E 108.9 . . ?
C107 C108 H10E 108.9 . . ?
C109 C108 H10F 108.9 . . ?
C107 C108 H10F 108.9 . . ?
H10E C108 H10F 107.7 . . ?
N8 C109 C108 173.1(15) . . ?
C109 N8 Ag1 157.5(11) . . ?
C113 C110 C104 110.3(8) . . ?
C113 C110 C112 109.2(8) . . ?
C104 C110 C112 108.8(8) . . ?
C113 C110 C111 108.2(8) . . ?
C104 C110 C111 111.6(7) . . ?
C112 C110 C111 108.7(8) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
F4 B1 F2 104(3) . . ?
F4 B1 F3 111(3) . . ?
F2 B1 F3 116(3) . . ?
F4 B1 F1 113(2) . . ?
F2 B1 F1 104(2) . . ?
F3 B1 F1 109(2) . . ?
F8 B2 F6 110.8(16) . . ?
F8 B2 F7 107.1(15) . . ?
F6 B2 F7 111.7(16) . . ?
F8 B2 F5 116.5(17) . . ?
F6 B2 F5 105.6(14) . . ?
F7 B2 F5 105.1(14) . . ?
Cl3 C114 Cl2 109.9(15) . . ?
Cl3 C114 Cl1 113.3(14) . . ?
Cl2 C114 Cl1 106.3(10) . . ?
Cl3 C114 H114 109.1 . . ?
Cl2 C114 H114 109.1 . . ?
Cl1 C114 H114 109.1 . . ?
Cl4 C115 Cl6 114.3(14) . . ?
Cl4 C115 Cl5 106.5(13) . . ?
Cl6 C115 Cl5 96.8(12) . . ?
Cl4 C115 H115 112.7 . . ?
Cl6 C115 H115 112.7 . . ?
Cl5 C115 H115 112.7 . . ?
Cl8 C116 Cl7 115.4(10) . . ?
Cl8 C116 Cl9 112.5(11) . . ?
Cl7 C116 Cl9 107.0(9) . . ?
Cl8 C116 H116 107.2 . . ?
Cl7 C116 H116 107.2 . . ?
Cl9 C116 H116 107.2 . . ?
Cl12 C117 Cl11 113.0(8) . . ?
Cl12 C117 Cl10 112.6(7) . . ?
Cl11 C117 Cl10 112.3(6) . . ?
Cl12 C117 H117 106.1 . . ?
Cl11 C117 H117 106.1 . . ?
Cl10 C117 H117 106.1 . . ?
O9 C118 C119 107.8(17) . . ?
O9 C118 C120 125(2) . . ?
C119 C118 C120 111.7(18) . . ?
O9 C118 H118 103.3 . . ?
C119 C118 H118 103.3 . . ?
C120 C118 H118 103.3 . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C118 O9 H9 109.5 . . ?
C122 C121 O10 105.3(15) . . ?
C122 C121 C123 102.8(14) . . ?
O10 C121 C123 98.4(14) . . ?
C122 C121 H121 116.0 . . ?
O10 C121 H121 116.0 . . ?
C123 C121 H121 116.0 . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C121 C123 H12J 109.5 . . ?
C121 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C121 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C121 O10 H10 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N8 2.263(10) . ?
Ag1 N4 2.279(9) . ?
Ag1 N6 2.285(10) . ?
Ag1 N2 2.332(12) . ?
Ag2 N5 2.197(15) 1_456 ?
Ag2 N3 2.230(9) . ?
Ag2 N1 2.306(11) . ?
Ag2 N7 2.326(14) 1_456 ?
S1 C46 1.786(8) . ?
S1 C1 1.791(9) . ?
C1 C6 1.377(12) . ?
C1 C2 1.400(13) . ?
C2 O1 1.359(10) . ?
C2 C3 1.395(13) . ?
C3 C4 1.422(13) . ?
C3 S2 1.749(9) . ?
C4 C5 1.363(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(14) . ?
C5 C11 1.535(14) . ?
C6 H6 0.9500 . ?
O1 C7 1.415(11) . ?
C7 C8 1.502(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.496(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.542(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.035(14) . ?
C11 C14 1.517(17) . ?
C11 C13 1.533(18) . ?
C11 C12 1.607(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S2 C16 1.778(9) . ?
C16 C17 1.384(12) . ?
C16 C21 1.397(12) . ?
C17 O2 1.393(10) . ?
C17 C18 1.395(12) . ?
C18 C19 1.388(12) . ?
C18 S3 1.762(8) . ?
C19 C20 1.419(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(12) . ?
C20 C26 1.549(16) . ?
C21 H21 0.9500 . ?
O2 C22 1.459(12) . ?
C22 C23 1.530(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.462(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N2 1.138(17) . ?
C26 C28 1.45(2) . ?
C26 C27 1.54(2) . ?
C26 C29 1.58(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S3 C30 1.777(10) . ?
C30 C35 1.365(12) . ?
C30 C31 1.403(13) . ?
C31 O3 1.386(9) . ?
C31 C32 1.387(13) . ?
C32 C33 1.414(12) . ?
C32 S4 1.772(9) . ?
C33 C34 1.379(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(13) . ?
C34 C40 1.552(12) . ?
C35 H35 0.9500 . ?
O3 C36 1.421(12) . ?
C36 C37 1.519(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.494(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.446(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.141(14) . ?
C40 C42 1.497(15) . ?
C40 C43 1.562(15) . ?
C40 C41 1.590(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
S4 C44 1.795(8) . ?
C44 C45 1.373(12) . ?
C44 C49 1.392(12) . ?
C45 O4 1.396(10) . ?
C45 C46 1.402(12) . ?
C46 C47 1.382(12) . ?
C47 C48 1.382(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(12) . ?
C48 C54 1.541(12) . ?
C49 H49 0.9500 . ?
O4 C50 1.456(12) . ?
C50 C51 1.510(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.448(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.492(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N4 1.149(13) . ?
C54 C57 1.503(15) . ?
C54 C56 1.530(15) . ?
C54 C55 1.548(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
S6 C102 1.749(9) . ?
S6 C58 1.795(8) . ?
C58 C59 1.387(12) . ?
C58 C63 1.390(12) . ?
C59 O5 1.377(10) . ?
C59 C60 1.385(11) . ?
C60 C61 1.391(12) . ?
C60 S5 1.777(9) . ?
C61 C62 1.403(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(12) . ?
C62 C68 1.528(14) . ?
C63 H63 0.9500 . ?
O5 C64 1.442(12) . ?
C64 C65 1.502(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.543(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.480(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N5 1.159(18) . ?
N5 Ag2 2.197(14) 1_654 ?
C68 C69 1.53(2) . ?
C68 C71 1.532(18) . ?
C68 C70 1.585(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
S5 C72 1.762(9) . ?
C72 C73 1.391(13) . ?
C72 C77 1.406(12) . ?
C73 O6 1.345(10) . ?
C73 C74 1.418(13) . ?
C74 C75 1.385(12) . ?
C74 S8 1.775(9) . ?
C75 C76 1.404(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.401(13) . ?
C76 C82 1.501(16) . ?
C77 H77 0.9500 . ?
O6 C78 1.465(13) . ?
C78 C79 1.563(17) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.499(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.51(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N6 1.105(16) . ?
C82 C85 1.46(2) . ?
C82 C83 1.47(2) . ?
C82 C84 1.62(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
S8 C86 1.774(8) . ?
C86 C91 1.390(13) . ?
C86 C87 1.412(13) . ?
C87 C88 1.359(12) . ?
C87 O7 1.365(11) . ?
C88 C89 1.427(12) . ?
C88 S7 1.765(9) . ?
C89 C90 1.386(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.408(12) . ?
C90 C96 1.545(12) . ?
C91 H91 0.9500 . ?
O7 C92 1.413(14) . ?
C92 C93 1.567(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.513(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.54(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 N7 1.084(18) . ?
N7 Ag2 2.326(14) 1_654 ?
C96 C98 1.522(16) . ?
C96 C97 1.541(16) . ?
C96 C99 1.559(16) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
S7 C100 1.759(9) . ?
C100 C101 1.381(13) . ?
C100 C105 1.400(12) . ?
C101 O8 1.370(9) . ?
C101 C102 1.445(13) . ?
C102 C103 1.391(13) . ?
C103 C104 1.417(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.392(12) . ?
C104 C110 1.526(11) . ?
C105 H105 0.9500 . ?
O8 C106 1.442(10) . ?
C106 C107 1.516(12) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.509(14) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.452(15) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 N8 1.125(14) . ?
C110 C113 1.525(15) . ?
C110 C112 1.533(14) . ?
C110 C111 1.570(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
B1 F4 1.34(3) . ?
B1 F2 1.35(3) . ?
B1 F3 1.41(4) . ?
B1 F1 1.44(3) . ?
B2 F8 1.325(17) . ?
B2 F6 1.361(17) . ?
B2 F7 1.383(17) . ?
B2 F5 1.382(17) . ?
C114 Cl3 1.664(18) . ?
C114 Cl2 1.73(2) . ?
C114 Cl1 1.82(3) . ?
C114 H114 1.0000 . ?
C115 Cl4 1.66(2) . ?
C115 Cl6 1.79(2) . ?
C115 Cl5 1.94(3) . ?
C115 H115 1.0000 . ?
C116 Cl8 1.64(2) . ?
C116 Cl7 1.761(16) . ?
C116 Cl9 1.82(2) . ?
C116 H116 1.0000 . ?
C117 Cl12 1.690(11) . ?
C117 Cl11 1.741(13) . ?
C117 Cl10 1.766(13) . ?
C117 H117 1.0000 . ?
C118 O9 1.28(3) . ?
C118 C119 1.505(16) . ?
C118 C120 1.558(18) . ?
C118 H118 1.0000 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
O9 H9 0.8400 . ?
C121 C122 1.555(15) . ?
C121 O10 1.56(2) . ?
C121 C123 1.582(16) . ?
C121 H121 1.0000 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
O10 H10 0.8400 . ?
