#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340095.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_4340095
loop_
_publ_author_name
'Handke, Marcel'
'Weber, Hanna'
'Lange, Marcus'
'Möllmer, Jens'
'Lincke, Jörg'
'Gläser, Roger'
'Staudt, Reiner'
'Krautscheid, Harald'
_publ_section_title
;
 Network Flexibility: Control of Gate Opening in an Isostructural Series
 of Ag-MOFs by Linker Substitution.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7599
_journal_page_last               7607
_journal_paper_doi               10.1021/ic500908r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H38 Ag2 N8 O8'
_chemical_formula_sum            'C40 H38 Ag2 N8 O8'
_chemical_formula_weight         974.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.2372(6)
_cell_length_b                   28.5061(12)
_cell_length_c                   29.7162(10)
_cell_measurement_reflns_used    42199
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      1.75
_cell_volume                     19684.1(12)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2e'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution
'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46086
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         21604
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                16212
_reflns_number_total             21604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500908r_si_002.cif
_cod_data_source_block           compound_12
_cod_depositor_comments
'Adding full bibliography for 4340086--4340098.cif.'
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               4340095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7168(2) 0.3571(3) 0.3861(2) 0.076(2) Uani 1 1 d D . .
C2 C 0.71409(19) 0.3229(2) 0.3484(2) 0.0616(15) Uani 1 1 d . B .
C3 C 0.76304(19) 0.3114(2) 0.3241(2) 0.0589(14) Uani 1 1 d . . .
H3 H 0.7991 0.3250 0.3316 0.071 Uiso 1 1 calc R B .
C4 C 0.75868(19) 0.2798(2) 0.28892(19) 0.0512(12) Uani 1 1 d . A .
C5 C 0.70727(19) 0.2590(2) 0.27687(17) 0.0502(12) Uani 1 1 d . . .
H5 H 0.7053 0.2378 0.2523 0.060 Uiso 1 1 calc R B .
C6 C 0.65844(19) 0.27009(19) 0.30190(18) 0.0506(12) Uani 1 1 d . B .
C7 C 0.66229(19) 0.3011(2) 0.33711(18) 0.0555(13) Uani 1 1 d . . .
H7 H 0.6288 0.3079 0.3543 0.067 Uiso 1 1 calc R B .
C8A C 0.8526(8) 0.3617(7) 0.1822(6) 0.111(5) Uiso 0.50 1 d PD A 1
H8A1 H 0.8933 0.3610 0.1910 0.166 Uiso 0.50 1 calc PR A 1
H8A2 H 0.8393 0.3943 0.1810 0.166 Uiso 0.50 1 calc PR A 1
H8A3 H 0.8481 0.3472 0.1525 0.166 Uiso 0.50 1 calc PR A 1
C9A C 0.8186(2) 0.3358(2) 0.2152(2) 0.0597(13) Uiso 0.50 1 d PD A 1
H9A1 H 0.7804 0.3300 0.2015 0.072 Uiso 0.50 1 calc PR A 1
H9A2 H 0.8123 0.3569 0.2412 0.072 Uiso 0.50 1 calc PR A 1
C8B C 0.7819(8) 0.1580(7) 0.2876(7) 0.110(6) Uiso 0.50 1 d PD A 2
H8B1 H 0.7728 0.1332 0.3093 0.166 Uiso 0.50 1 calc PR A 2
H8B2 H 0.7957 0.1439 0.2595 0.166 Uiso 0.50 1 calc PR A 2
H8B3 H 0.7472 0.1766 0.2816 0.166 Uiso 0.50 1 calc PR A 2
C9B C 0.8279(3) 0.1894(2) 0.3068(2) 0.0701(16) Uiso 0.50 1 d PD A 2
H9B1 H 0.8140 0.2037 0.3352 0.084 Uiso 0.50 1 calc PR A 2
H9B2 H 0.8626 0.1706 0.3137 0.084 Uiso 0.50 1 calc PR A 2
C10 C 0.8393(2) 0.29070(18) 0.23318(18) 0.0489(11) Uani 1 1 d . . .
C11 C 0.8429(2) 0.22682(19) 0.27427(19) 0.0527(12) Uani 1 1 d . . .
C12A C 0.8279(3) 0.1894(2) 0.3068(2) 0.0701(16) Uiso 0.50 1 d P A 1
H12A H 0.7916 0.1973 0.3218 0.105 Uiso 0.50 1 calc PR A 1
H12B H 0.8586 0.1866 0.3293 0.105 Uiso 0.50 1 calc PR A 1
H12C H 0.8236 0.1595 0.2908 0.105 Uiso 0.50 1 calc PR A 1
C12B C 0.8186(2) 0.3358(2) 0.2152(2) 0.0597(13) Uiso 0.50 1 d P A 2
H12D H 0.7826 0.3444 0.2301 0.090 Uiso 0.50 1 calc PR A 2
H12E H 0.8120 0.3328 0.1827 0.090 Uiso 0.50 1 calc PR A 2
H12F H 0.8476 0.3601 0.2207 0.090 Uiso 0.50 1 calc PR A 2
C13 C 0.5904(2) 0.2146(2) 0.26700(19) 0.0538(12) Uani 1 1 d . B .
C14 C 0.5321(2) 0.1919(2) 0.2737(2) 0.0571(13) Uani 1 1 d U . .
C15 C 0.4940(2) 0.2061(2) 0.3065(2) 0.0640(14) Uani 1 1 d U . .
H15 H 0.5020 0.2332 0.3239 0.077 Uiso 1 1 calc R . .
C16 C 0.4444(2) 0.1809(3) 0.3141(3) 0.0879(19) Uani 1 1 d U . .
C17 C 0.4328(3) 0.1403(3) 0.2879(4) 0.104(2) Uani 1 1 d U . .
H17 H 0.3989 0.1226 0.2931 0.125 Uiso 1 1 calc R . .
C18 C 0.4696(4) 0.1273(3) 0.2560(4) 0.108(3) Uani 1 1 d U . .
H18 H 0.4612 0.0999 0.2389 0.130 Uiso 1 1 calc R . .
C19 C 0.5211(3) 0.1526(2) 0.2464(3) 0.0836(18) Uani 1 1 d U . .
H19 H 0.5464 0.1435 0.2229 0.100 Uiso 1 1 calc R . .
C20 C 0.4156(5) 0.2298(6) 0.3714(5) 0.158(5) Uani 1 1 d U . .
H20A H 0.3843 0.2330 0.3933 0.237 Uiso 1 1 calc R . .
H20B H 0.4191 0.2590 0.3540 0.237 Uiso 1 1 calc R . .
H20C H 0.4517 0.2237 0.3873 0.237 Uiso 1 1 calc R . .
C21 C 0.7563(2) 0.6066(4) 0.5724(3) 0.087(3) Uani 1 1 d . . .
C22 C 0.7426(2) 0.6517(3) 0.5975(2) 0.0713(18) Uani 1 1 d . . .
C23 C 0.6901(2) 0.6553(2) 0.6202(2) 0.0636(15) Uani 1 1 d . . .
H23 H 0.6634 0.6301 0.6211 0.076 Uiso 1 1 calc R . .
C24 C 0.67919(19) 0.6979(2) 0.64163(18) 0.0529(12) Uani 1 1 d . . .
C25 C 0.7186(2) 0.7345(2) 0.6444(2) 0.0576(13) Uani 1 1 d . . .
H25 H 0.7102 0.7620 0.6612 0.069 Uiso 1 1 calc R . .
C26 C 0.7716(2) 0.7297(2) 0.6216(2) 0.0628(15) Uani 1 1 d . . .
C27 C 0.7821(2) 0.6888(3) 0.5975(2) 0.0699(17) Uani 1 1 d . . .
H27 H 0.8167 0.6860 0.5806 0.084 Uiso 1 1 calc R . .
C28 C 0.5894(4) 0.6180(4) 0.7553(4) 0.122(4) Uani 1 1 d . . .
H28A H 0.5592 0.5982 0.7420 0.184 Uiso 1 1 calc R . .
H28B H 0.5716 0.6426 0.7736 0.184 Uiso 1 1 calc R . .
H28C H 0.6145 0.5987 0.7742 0.184 Uiso 1 1 calc R . .
C29 C 0.6235(3) 0.6397(2) 0.7191(2) 0.0700(16) Uani 1 1 d . . .
H29A H 0.6323 0.6152 0.6965 0.084 Uiso 1 1 calc R . .
H29B H 0.6605 0.6502 0.7321 0.084 Uiso 1 1 calc R . .
C30 C 0.5971(2) 0.68047(19) 0.69491(19) 0.0520(12) Uani 1 1 d . . .
C31 C 0.5852(2) 0.7392(2) 0.64954(19) 0.0572(13) Uani 1 1 d . . .
C32 C 0.5964(3) 0.7746(3) 0.6133(3) 0.090(2) Uani 1 1 d . . .
H32A H 0.5605 0.7909 0.6058 0.135 Uiso 1 1 calc R . .
H32B H 0.6112 0.7587 0.5865 0.135 Uiso 1 1 calc R . .
H32C H 0.6249 0.7975 0.6239 0.135 Uiso 1 1 calc R . .
C33 C 0.8195(2) 0.8016(2) 0.6499(2) 0.0609(14) Uani 1 1 d . . .
C34A C 0.8713(5) 0.8351(5) 0.6501(4) 0.058(3) Uiso 0.609(10) 1 d P B 1
C35A C 0.9157(5) 0.8268(4) 0.6195(5) 0.067(3) Uiso 0.609(10) 1 d P B 1
H35A H 0.9127 0.8018 0.5984 0.081 Uiso 0.609(10) 1 calc PR B 1
C36A C 0.9651(5) 0.8556(5) 0.6200(5) 0.068(3) Uiso 0.609(10) 1 d P B 1
C37A C 0.9702(6) 0.8888(5) 0.6512(5) 0.074(3) Uiso 0.609(10) 1 d P B 1
H37A H 1.0047 0.9066 0.6528 0.088 Uiso 0.609(10) 1 calc PR B 1
C38A C 0.9270(5) 0.8979(5) 0.6808(5) 0.078(3) Uiso 0.609(10) 1 d P B 1
H38A H 0.9306 0.9226 0.7021 0.094 Uiso 0.609(10) 1 calc PR B 1
C39A C 0.8760(5) 0.8696(4) 0.6794(4) 0.068(3) Uiso 0.609(10) 1 d P B 1
H39A H 0.8453 0.8758 0.6997 0.082 Uiso 0.609(10) 1 calc PR B 1
C40A C 1.0048(7) 0.8192(7) 0.5559(6) 0.090(4) Uiso 0.609(10) 1 d P B 1
H40A H 1.0415 0.8167 0.5397 0.135 Uiso 0.609(10) 1 calc PR B 1
H40B H 0.9755 0.8324 0.5358 0.135 Uiso 0.609(10) 1 calc PR B 1
H40C H 0.9926 0.7879 0.5658 0.135 Uiso 0.609(10) 1 calc PR B 1
C34B C 0.8752(6) 0.8237(6) 0.6375(6) 0.049(4) Uiso 0.391(10) 1 d P B 2
C35B C 0.9136(6) 0.8173(6) 0.6025(6) 0.051(3) Uiso 0.391(10) 1 d P B 2
H35B H 0.9068 0.7934 0.5809 0.061 Uiso 0.391(10) 1 calc PR B 2
C36B C 0.9607(7) 0.8447(6) 0.5988(7) 0.063(4) Uiso 0.391(10) 1 d P B 2
C37B C 0.9731(8) 0.8789(8) 0.6306(8) 0.067(4) Uiso 0.391(10) 1 d P B 2
H37B H 1.0074 0.8967 0.6271 0.081 Uiso 0.391(10) 1 calc PR B 2
C38B C 0.9397(10) 0.8879(8) 0.6652(9) 0.080(6) Uiso 0.391(10) 1 d P B 2
H38B H 0.9481 0.9120 0.6863 0.096 Uiso 0.391(10) 1 calc PR B 2
C39B C 0.8898(8) 0.8588(7) 0.6689(7) 0.065(5) Uiso 0.391(10) 1 d P B 2
H39B H 0.8650 0.8634 0.6939 0.078 Uiso 0.391(10) 1 calc PR B 2
C40B C 0.9880(12) 0.8109(10) 0.5328(11) 0.112(8) Uiso 0.391(10) 1 d P B 2
H40D H 1.0195 0.8102 0.5109 0.167 Uiso 0.391(10) 1 calc PR B 2
H40E H 0.9527 0.8217 0.5181 0.167 Uiso 0.391(10) 1 calc PR B 2
H40F H 0.9820 0.7793 0.5450 0.167 Uiso 0.391(10) 1 calc PR B 2
C41 C 1.0375(3) 0.3391(2) 0.6004(3) 0.0723(18) Uani 1 1 d . . .
C42 C 1.0282(2) 0.3713(2) 0.5613(2) 0.0631(15) Uani 1 1 d . . .
C43 C 0.97420(19) 0.38927(19) 0.55205(19) 0.0534(12) Uani 1 1 d . . .
H43 H 0.9423 0.3808 0.5704 0.064 Uiso 1 1 calc R . .
C44 C 0.96669(18) 0.4191(2) 0.51668(18) 0.0505(12) Uani 1 1 d . . .
C45 C 1.01288(19) 0.43317(18) 0.48913(18) 0.0482(11) Uani 1 1 d . . .
H45 H 1.0072 0.4544 0.4649 0.058 Uiso 1 1 calc R . .
C46 C 1.06695(18) 0.4150(2) 0.4985(2) 0.0555(13) Uani 1 1 d . . .
C47 C 1.0742(2) 0.38316(19) 0.5336(2) 0.0611(14) Uani 1 1 d . . .
H47 H 1.1109 0.3694 0.5387 0.073 Uiso 1 1 calc R . .
C48A C 0.8686(5) 0.5217(5) 0.5997(4) 0.082(3) Uiso 0.609(10) 1 d P B 1
H48A H 0.8639 0.5521 0.5848 0.123 Uiso 0.609(10) 1 calc PR B 1
H48B H 0.8877 0.5262 0.6288 0.123 Uiso 0.609(10) 1 calc PR B 1
H48C H 0.8307 0.5074 0.6045 0.123 Uiso 0.609(10) 1 calc PR B 1
C49A C 0.9021(3) 0.4922(2) 0.5727(2) 0.0670(15) Uiso 0.609(10) 1 d P B 1
H49A H 0.9178 0.4676 0.5928 0.080 Uiso 0.609(10) 1 calc PR B 1
H49B H 0.9353 0.5111 0.5623 0.080 Uiso 0.609(10) 1 calc PR B 1
C48B C 0.9258(9) 0.4094(9) 0.3989(7) 0.104(7) Uiso 0.391(10) 1 d PD B 2
H48D H 0.9158 0.4425 0.3945 0.155 Uiso 0.391(10) 1 calc PR B 2
H48E H 0.9182 0.3920 0.3711 0.155 Uiso 0.391(10) 1 calc PR B 2
H48F H 0.9666 0.4068 0.4066 0.155 Uiso 0.391(10) 1 calc PR B 2
C49B C 0.8893(2) 0.3890(2) 0.4371(2) 0.0638(13) Uiso 0.391(10) 1 d PD B 2
H49C H 0.8535 0.3760 0.4240 0.077 Uiso 0.391(10) 1 calc PR B 2
H49D H 0.9107 0.3626 0.4508 0.077 Uiso 0.391(10) 1 calc PR B 2
C50 C 0.87934(18) 0.46808(18) 0.53310(18) 0.0489(10) Uani 1 1 d . . .
C51 C 0.87352(18) 0.4225(2) 0.47298(18) 0.0503(11) Uani 1 1 d . . .
C52A C 0.8893(2) 0.3890(2) 0.4371(2) 0.0638(13) Uiso 0.609(10) 1 d P B 1
H52A H 0.9291 0.3786 0.4414 0.096 Uiso 0.609(10) 1 calc PR B 1
H52B H 0.8857 0.4044 0.4077 0.096 Uiso 0.609(10) 1 calc PR B 1
H52C H 0.8635 0.3618 0.4382 0.096 Uiso 0.609(10) 1 calc PR B 1
C52B C 0.9021(3) 0.4922(2) 0.5727(2) 0.0670(15) Uiso 0.391(10) 1 d P B 2
H52D H 0.9419 0.4823 0.5779 0.100 Uiso 0.391(10) 1 calc PR B 2
H52E H 0.8786 0.4842 0.5990 0.100 Uiso 0.391(10) 1 calc PR B 2
H52F H 0.9009 0.5261 0.5678 0.100 Uiso 0.391(10) 1 calc PR B 2
C53 C 1.1239(2) 0.4541(2) 0.4390(2) 0.0571(12) Uani 1 1 d . . .
C54 C 1.1805(2) 0.4495(3) 0.4157(2) 0.0701(15) Uani 1 1 d U . .
C55 C 1.2202(3) 0.4151(3) 0.4249(3) 0.0854(19) Uani 1 1 d U . .
H55 H 1.2138 0.3947 0.4498 0.103 Uiso 1 1 calc R . .
C56 C 1.2690(3) 0.4091(4) 0.3994(3) 0.100(2) Uani 1 1 d U . .
C57 C 1.2780(4) 0.4410(4) 0.3656(3) 0.107(3) Uani 1 1 d U . .
H57 H 1.3113 0.4369 0.3475 0.128 Uiso 1 1 calc R . .
C58 C 1.2429(3) 0.4783(4) 0.3557(3) 0.098(2) Uani 1 1 d U . .
H58 H 1.2517 0.5003 0.3328 0.118 Uiso 1 1 calc R . .
C59 C 1.1923(3) 0.4813(3) 0.3826(3) 0.0842(19) Uani 1 1 d U . .
H59 H 1.1660 0.5062 0.3773 0.101 Uiso 1 1 calc R . .
C60 C 1.2985(5) 0.3323(5) 0.4371(5) 0.152(3) Uani 1 1 d . . .
H60A H 1.2853 0.3436 0.4665 0.228 Uiso 1 1 calc R . .
H60B H 1.3339 0.3139 0.4410 0.228 Uiso 1 1 calc R . .
H60C H 1.2688 0.3125 0.4235 0.228 Uiso 1 1 calc R . .
C61 C 0.50460(19) 0.6545(3) 0.3452(2) 0.0722(19) Uani 1 1 d . . .
C62 C 0.50366(19) 0.6248(2) 0.3876(2) 0.0598(14) Uani 1 1 d . . .
C63 C 0.54992(19) 0.5964(2) 0.39824(18) 0.0545(13) Uani 1 1 d . . .
H63 H 0.5830 0.5957 0.3795 0.065 Uiso 1 1 calc R . .
C64 C 0.54739(17) 0.56967(19) 0.43598(18) 0.0504(11) Uani 1 1 d . . .
C65 C 0.49988(19) 0.56925(19) 0.46531(18) 0.0503(11) Uani 1 1 d . . .
H65 H 0.4991 0.5494 0.4910 0.060 Uiso 1 1 calc R . .
C66 C 0.45357(18) 0.5993(2) 0.45529(19) 0.0524(12) Uani 1 1 d . . .
C67 C 0.45680(19) 0.6271(2) 0.4171(2) 0.0595(14) Uani 1 1 d . . .
H67 H 0.4263 0.6482 0.4108 0.071 Uiso 1 1 calc R . .
C68A C 0.6273(7) 0.4515(6) 0.3620(6) 0.091(4) Uiso 0.50 1 d P C 1
H68A H 0.6631 0.4634 0.3490 0.137 Uiso 0.50 1 calc PR C 1
H68B H 0.6020 0.4404 0.3378 0.137 Uiso 0.50 1 calc PR C 1
H68C H 0.6359 0.4254 0.3824 0.137 Uiso 0.50 1 calc PR C 1
C69A C 0.6008(2) 0.4859(2) 0.3848(2) 0.0632(14) Uiso 0.50 1 d P C 1
H69A H 0.5612 0.4748 0.3907 0.076 Uiso 0.50 1 calc PR C 1
H69B H 0.5974 0.5127 0.3638 0.076 Uiso 0.50 1 calc PR C 1
C68B C 0.6343(15) 0.6277(8) 0.5074(13) 0.204(14) Uiso 0.50 1 d PD C 2
H68D H 0.6103 0.6519 0.5215 0.305 Uiso 0.50 1 calc PR C 2
H68E H 0.6303 0.6294 0.4746 0.305 Uiso 0.50 1 calc PR C 2
H68F H 0.6746 0.6328 0.5157 0.305 Uiso 0.50 1 calc PR C 2
C69B C 0.6177(2) 0.5858(2) 0.5215(2) 0.0610(13) Uiso 0.50 1 d PD C 2
H69C H 0.5760 0.5865 0.5283 0.073 Uiso 0.50 1 calc PR C 2
H69D H 0.6384 0.5779 0.5496 0.073 Uiso 0.50 1 calc PR C 2
C70 C 0.62167(18) 0.5049(2) 0.42655(17) 0.0494(11) Uani 1 1 d . . .
C71 C 0.6292(2) 0.5492(2) 0.48721(17) 0.0504(12) Uani 1 1 d . . .
C72A C 0.6177(2) 0.5858(2) 0.5215(2) 0.0610(13) Uiso 0.50 1 d P C 1
H72A H 0.5827 0.6030 0.5134 0.091 Uiso 0.50 1 calc PR C 1
H72B H 0.6502 0.6076 0.5228 0.091 Uiso 0.50 1 calc PR C 1
H72C H 0.6125 0.5710 0.5510 0.091 Uiso 0.50 1 calc PR C 1
C72B C 0.6008(2) 0.4859(2) 0.3848(2) 0.0632(14) Uiso 0.50 1 d P C 2
H72D H 0.5659 0.5026 0.3758 0.095 Uiso 0.50 1 calc PR C 2
H72E H 0.5921 0.4525 0.3888 0.095 Uiso 0.50 1 calc PR C 2
H72F H 0.6303 0.4896 0.3615 0.095 Uiso 0.50 1 calc PR C 2
C73 C 0.3934(2) 0.5792(2) 0.52123(18) 0.0525(12) Uani 1 1 d . . .
C74 C 0.33637(19) 0.5892(2) 0.54382(17) 0.0511(11) Uani 1 1 d . . .
C75 C 0.2987(2) 0.6257(2) 0.5294(2) 0.0610(13) Uani 1 1 d . . .
H75 H 0.3077 0.6446 0.5041 0.073 Uiso 1 1 calc R . .
C76 C 0.2482(2) 0.6325(3) 0.5537(2) 0.0731(18) Uani 1 1 d . . .
C77 C 0.2345(3) 0.6048(3) 0.5898(3) 0.080(2) Uani 1 1 d . . .
H77 H 0.1992 0.6093 0.6054 0.096 Uiso 1 1 calc R . .
C78 C 0.2725(3) 0.5702(3) 0.6033(2) 0.0765(18) Uani 1 1 d . . .
H78 H 0.2635 0.5517 0.6290 0.092 Uiso 1 1 calc R . .
C79 C 0.3231(2) 0.5620(2) 0.5805(2) 0.0633(14) Uani 1 1 d . . .
H79 H 0.3484 0.5378 0.5899 0.076 Uiso 1 1 calc R . .
C80 C 0.2222(4) 0.6968(4) 0.5066(4) 0.122(4) Uani 1 1 d U . .
H80A H 0.2606 0.7100 0.5115 0.184 Uiso 1 1 calc R . .
H80B H 0.1939 0.7223 0.5051 0.184 Uiso 1 1 calc R . .
H80C H 0.2217 0.6792 0.4783 0.184 Uiso 1 1 calc R . .
Ag1 Ag 0.740929(14) 0.443352(17) 0.438560(16) 0.06031(12) Uani 1 1 d . . .
Ag2 Ag 0.749972(15) 0.513025(17) 0.532947(17) 0.05976(11) Uani 1 1 d . . .
Ag3 Ag 0.971900(14) 0.185400(15) 0.249049(15) 0.05524(10) Uani 1 1 d . . .
Ag4 Ag 0.959158(16) 0.280585(17) 0.177782(16) 0.06117(12) Uani 1 1 d . . .
N1 N 0.88882(15) 0.22730(15) 0.24869(16) 0.0498(9) Uani 1 1 d . A .
N2 N 0.88581(15) 0.26745(15) 0.22174(14) 0.0465(9) Uani 1 1 d . A .
N3 N 0.81041(17) 0.26566(16) 0.26568(15) 0.0514(10) Uani 1 1 d . A .
N4 N 0.60360(16) 0.25042(18) 0.29361(15) 0.0536(11) Uani 1 1 d . . .
H4 H 0.5746 0.2636 0.3079 0.064 Uiso 1 1 calc R B .
N5 N 0.53846(16) 0.73626(15) 0.67401(17) 0.0510(9) Uani 1 1 d . . .
N6 N 0.54587(15) 0.69830(15) 0.70313(15) 0.0488(9) Uani 1 1 d . . .
N7 N 0.62267(16) 0.70538(17) 0.66180(15) 0.0520(10) Uani 1 1 d . . .
N8 N 0.81469(19) 0.7642(2) 0.62185(18) 0.0741(15) Uani 1 1 d . B .
H8 H 0.8418 0.7612 0.6014 0.089 Uiso 1 1 calc R . .
N9 N 0.82775(16) 0.47260(16) 0.51540(15) 0.0513(10) Uani 1 1 d . B .
N10 N 0.82332(15) 0.44357(16) 0.47800(15) 0.0480(10) Uani 1 1 d . B .
N11 N 0.90994(14) 0.43690(15) 0.50706(14) 0.0461(9) Uani 1 1 d . B .
N12 N 1.11749(17) 0.42568(19) 0.4745(2) 0.0676(14) Uani 1 1 d . . .
H12 H 1.1491 0.4118 0.4841 0.081 Uiso 1 1 calc R . .
N13 N 0.67238(15) 0.51978(16) 0.48766(14) 0.0466(9) Uani 1 1 d . B .
N14 N 0.66731(15) 0.49152(16) 0.44974(14) 0.0485(10) Uani 1 1 d . B .
N15 N 0.59641(15) 0.54214(16) 0.44974(13) 0.0462(9) Uani 1 1 d . C .
N16 N 0.40382(16) 0.60207(18) 0.48175(16) 0.0567(11) Uani 1 1 d . . .
H16 H 0.3763 0.6205 0.4718 0.068 Uiso 1 1 calc R . .
O1A O 0.7554(3) 0.3915(3) 0.3795(3) 0.0607(18) Uiso 0.609(10) 1 d PD B 1
O2A O 0.6802(3) 0.3475(3) 0.4207(2) 0.0551(17) Uiso 0.609(10) 1 d PD B 1
O1B O 0.7577(4) 0.3796(4) 0.3964(4) 0.050(2) Uiso 0.391(10) 1 d PD B 2
O2B O 0.6814(4) 0.3665(5) 0.4118(4) 0.056(3) Uiso 0.391(10) 1 d PD B 2
O3 O 0.62473(18) 0.19902(18) 0.23891(16) 0.0790(14) Uani 1 1 d . . .
O4 O 0.4032(3) 0.1916(3) 0.3414(3) 0.133(2) Uani 1 1 d U . .
O5 O 0.7330(2) 0.5702(2) 0.5868(2) 0.0907(17) Uani 1 1 d . B .
O6 O 0.78782(18) 0.6113(2) 0.5373(2) 0.105(2) Uani 1 1 d . . .
O7 O 0.78239(17) 0.80996(15) 0.67779(19) 0.0764(12) Uani 1 1 d . B .
O8A O 1.0117(4) 0.8490(4) 0.5941(4) 0.098(3) Uiso 0.609(10) 1 d P B 1
O8B O 1.0023(7) 0.8418(7) 0.5681(7) 0.092(4) Uiso 0.391(10) 1 d P B 2
O9 O 1.0098(2) 0.3471(2) 0.6363(2) 0.0890(15) Uani 1 1 d . . .
O10 O 1.0720(2) 0.3053(2) 0.5952(2) 0.0994(18) Uani 1 1 d . . .
O11 O 1.08542(17) 0.47969(18) 0.42608(15) 0.0750(13) Uani 1 1 d . . .
O12 O 1.3108(3) 0.3747(4) 0.4060(3) 0.152(3) Uani 1 1 d . . .
O13 O 0.53742(17) 0.6425(2) 0.31456(16) 0.0852(16) Uani 1 1 d . . .
O14 O 0.47305(16) 0.6912(2) 0.34498(19) 0.0898(17) Uani 1 1 d . . .
O15 O 0.42747(16) 0.55281(16) 0.53809(15) 0.0689(11) Uani 1 1 d . . .
O16 O 0.2081(2) 0.6664(2) 0.5428(2) 0.1051(18) Uani 1 1 d U . .
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'
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'
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
O2B C1 O1B 105.8(9) . .
O2B C1 O1A 113.7(9) . .
O1B C1 O1A 26.9(5) . .
O2B C1 O2A 26.1(6) . .
O1B C1 O2A 114.3(8) . .
O1A C1 O2A 132.3(7) . .
O2B C1 C2 128.5(8) . .
O1B C1 C2 125.7(7) . .
O1A C1 C2 113.4(6) . .
O2A C1 C2 114.3(6) . .
C3 C2 C7 118.5(5) . .
C3 C2 C1 120.8(5) . .
C7 C2 C1 120.6(4) . .
C4 C3 C2 119.1(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 122.6(4) . .
C5 C4 N3 118.4(5) . .
C3 C4 N3 118.8(4) . .
C4 C5 C6 117.9(5) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C7 C6 C5 120.0(5) . .
C7 C6 N4 116.5(4) . .
C5 C6 N4 123.4(5) . .
C6 C7 C2 121.7(4) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
C8A C9A C10 120.6(9) . .
C8A C9A H9A1 107.2 . .
C10 C9A H9A1 107.2 . .
C8A C9A H9A2 107.2 . .
C10 C9A H9A2 107.2 . .
H9A1 C9A H9A2 106.8 . .
C9B C8B H8B1 109.5 . .
C9B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C9B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C11 C9B C8B 110.3(10) . .
C11 C9B H9B1 109.6 . .
C8B C9B H9B1 109.6 . .
C11 C9B H9B2 109.6 . .
C8B C9B H9B2 109.6 . .
H9B1 C9B H9B2 108.1 . .
N2 C10 N3 108.7(4) . .
N2 C10 C9A 127.9(5) . .
N3 C10 C9A 123.3(4) . .
N1 C11 N3 109.5(4) . .
N1 C11 C9B 125.3(5) . .
N3 C11 C9B 125.2(4) . .
O3 C13 N4 122.0(5) . .
O3 C13 C14 120.7(5) . .
N4 C13 C14 117.3(5) . .
C15 C14 C19 121.6(6) . .
C15 C14 C13 122.8(5) . .
C19 C14 C13 115.4(6) . .
C16 C15 C14 120.1(7) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O4 C16 C15 126.9(9) . .
O4 C16 C17 113.4(7) . .
C15 C16 C17 119.5(8) . .
C18 C17 C16 119.9(7) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 122.6(8) . .
C17 C18 H18 118.7 . .
C19 C18 H18 118.7 . .
C14 C19 C18 116.2(8) . .
C14 C19 H19 121.9 . .
C18 C19 H19 121.9 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 O6 127.9(7) . .
O5 C21 C22 116.4(7) . .
O6 C21 C22 115.6(9) . .
C23 C22 C27 121.0(6) . .
C23 C22 C21 118.9(6) . .
C27 C22 C21 120.1(6) . .
C24 C23 C22 116.3(6) . .
C24 C23 H23 121.9 . .
C22 C23 H23 121.9 . .
C25 C24 C23 124.1(4) . .
C25 C24 N7 117.4(4) . .
C23 C24 N7 118.5(5) . .
C24 C25 C26 118.2(5) . .
C24 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
C27 C26 N8 117.6(5) . .
C27 C26 C25 118.9(5) . .
N8 C26 C25 123.5(6) . .
C26 C27 C22 121.2(5) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C28 C29 C30 117.2(6) . .
C28 C29 H29A 108.0 . .
C30 C29 H29A 108.0 . .
C28 C29 H29B 108.0 . .
C30 C29 H29B 108.0 . .
H29A C29 H29B 107.3 . .
N6 C30 N7 109.2(5) . .
N6 C30 C29 125.5(5) . .
N7 C30 C29 125.3(4) . .
N5 C31 N7 109.8(5) . .
N5 C31 C32 125.9(5) . .
N7 C31 C32 124.3(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O7 C33 N8 120.8(5) . .
O7 C33 C34B 134.6(9) . .
N8 C33 C34B 104.7(9) . .
O7 C33 C34A 115.5(7) . .
N8 C33 C34A 123.7(7) . .
C34B C33 C34A 19.1(7) . .
C39A C34A C35A 119.8(12) . .
C39A C34A C33 122.1(10) . .
C35A C34A C33 118.1(11) . .
C34A C35A C36A 119.7(13) . .
C34A C35A H35A 120.2 . .
C36A C35A H35A 120.2 . .
C37A C36A O8A 115.2(14) . .
C37A C36A C35A 119.6(12) . .
O8A C36A C35A 124.7(15) . .
C36A C37A C38A 121.4(14) . .
C36A C37A H37A 119.3 . .
C38A C37A H37A 119.3 . .
C37A C38A C39A 118.9(14) . .
C37A C38A H38A 120.5 . .
C39A C38A H38A 120.5 . .
C34A C39A C38A 120.4(13) . .
C34A C39A H39A 119.8 . .
C38A C39A H39A 119.8 . .
O8A C40A H40A 109.5 . .
O8A C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
O8A C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
C35B C34B C39B 115.9(15) . .
C35B C34B C33 133.8(15) . .
C39B C34B C33 110.3(14) . .
C36B C35B C34B 120.6(17) . .
C36B C35B H35B 119.7 . .
C34B C35B H35B 119.7 . .
O8B C36B C35B 128(2) . .
O8B C36B C37B 111.0(16) . .
C35B C36B C37B 121.3(18) . .
C38B C37B C36B 123(2) . .
C38B C37B H37B 118.4 . .
C36B C37B H37B 118.4 . .
C37B C38B C39B 115(2) . .
C37B C38B H38B 122.5 . .
C39B C38B H38B 122.5 . .
C34B C39B C38B 123.8(19) . .
C34B C39B H39B 118.1 . .
C38B C39B H39B 118.1 . .
O8B C40B H40D 109.5 . .
O8B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
O8B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
O10 C41 O9 124.3(6) . .
O10 C41 C42 117.6(8) . .
O9 C41 C42 118.0(6) . .
C43 C42 C47 119.4(5) . .
C43 C42 C41 120.7(6) . .
C47 C42 C41 119.8(5) . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 121.9(4) . .
C43 C44 N11 119.3(4) . .
C45 C44 N11 118.8(4) . .
C46 C45 C44 117.8(5) . .
C46 C45 H45 121.1 . .
C44 C45 H45 121.1 . .
C45 C46 C47 120.3(5) . .
C45 C46 N12 124.8(5) . .
C47 C46 N12 114.9(4) . .
C42 C47 C46 120.5(4) . .
C42 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C48A C49A C50 122.9(7) . .
C48A C49A H49A 106.6 . .
C50 C49A H49A 106.6 . .
C48A C49A H49B 106.6 . .
C50 C49A H49B 106.6 . .
H49A C49A H49B 106.6 . .
C49B C48B H48D 109.5 . .
C49B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C49B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C51 C49B C48B 115.3(11) . .
C51 C49B H49C 108.5 . .
C48B C49B H49C 108.5 . .
C51 C49B H49D 108.5 . .
C48B C49B H49D 108.5 . .
H49C C49B H49D 107.5 . .
N9 C50 N11 108.0(4) . .
N9 C50 C49A 127.3(5) . .
N11 C50 C49A 124.7(4) . .
N10 C51 N11 108.8(4) . .
N10 C51 C49B 126.5(5) . .
N11 C51 C49B 124.7(4) . .
O11 C53 N12 122.0(5) . .
O11 C53 C54 123.6(6) . .
N12 C53 C54 114.3(5) . .
C59 C54 C55 118.9(7) . .
C59 C54 C53 117.0(7) . .
C55 C54 C53 124.1(7) . .
C56 C55 C54 122.0(9) . .
C56 C55 H55 119.0 . .
C54 C55 H55 119.0 . .
C57 C56 C55 116.7(9) . .
C57 C56 O12 117.7(8) . .
C55 C56 O12 125.5(10) . .
C56 C57 C58 125.5(9) . .
C56 C57 H57 117.3 . .
C58 C57 H57 117.3 . .
C57 C58 C59 114.7(9) . .
C57 C58 H58 122.6 . .
C59 C58 H58 122.6 . .
C54 C59 C58 122.0(8) . .
C54 C59 H59 119.0 . .
C58 C59 H59 119.0 . .
O12 C60 H60A 109.5 . .
O12 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O12 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O13 C61 O14 125.1(6) . .
O13 C61 C62 117.9(6) . .
O14 C61 C62 116.9(6) . .
C63 C62 C67 119.2(5) . .
C63 C62 C61 120.4(5) . .
C67 C62 C61 120.4(5) . .
C64 C63 C62 119.0(5) . .
C64 C63 H63 120.5 . .
C62 C63 H63 120.5 . .
C63 C64 C65 123.4(4) . .
C63 C64 N15 120.4(4) . .
C65 C64 N15 116.1(4) . .
C64 C65 C66 117.6(5) . .
C64 C65 H65 121.2 . .
C66 C65 H65 121.2 . .
C67 C66 N16 118.2(4) . .
C67 C66 C65 118.7(5) . .
N16 C66 C65 123.1(5) . .
C66 C67 C62 122.0(5) . .
C66 C67 H67 119.0 . .
C62 C67 H67 119.0 . .
C69A C68A H68A 109.5 . .
C69A C68A H68B 109.5 . .
H68A C68A H68B 109.5 . .
C69A C68A H68C 109.5 . .
H68A C68A H68C 109.5 . .
H68B C68A H68C 109.5 . .
C68A C69A C70 123.9(9) . .
C68A C69A H69A 106.3 . .
C70 C69A H69A 106.3 . .
C68A C69A H69B 106.3 . .
C70 C69A H69B 106.3 . .
H69A C69A H69B 106.4 . .
C69B C68B H68D 109.5 . .
C69B C68B H68E 109.5 . .
H68D C68B H68E 109.5 . .
C69B C68B H68F 109.5 . .
H68D C68B H68F 109.5 . .
H68E C68B H68F 109.5 . .
C68B C69B C71 111.3(18) . .
C68B C69B H69C 109.4 . .
C71 C69B H69C 109.4 . .
C68B C69B H69D 109.4 . .
C71 C69B H69D 109.4 . .
H69C C69B H69D 108.0 . .
N14 C70 N15 107.5(4) . .
N14 C70 C69A 127.7(5) . .
N15 C70 C69A 124.9(4) . .
N13 C71 N15 110.0(4) . .
N13 C71 C69B 125.6(5) . .
N15 C71 C69B 124.3(4) . .
O15 C73 N16 122.8(5) . .
O15 C73 C74 120.7(5) . .
N16 C73 C74 116.5(4) . .
C79 C74 C75 120.8(5) . .
C79 C74 C73 116.3(5) . .
C75 C74 C73 122.9(5) . .
C76 C75 C74 117.7(6) . .
C76 C75 H75 121.2 . .
C74 C75 H75 121.2 . .
C77 C76 O16 115.5(6) . .
C77 C76 C75 121.5(6) . .
O16 C76 C75 123.0(7) . .
C76 C77 C78 119.4(6) . .
C76 C77 H77 120.3 . .
C78 C77 H77 120.3 . .
C79 C78 C77 121.5(7) . .
C79 C78 H78 119.3 . .
C77 C78 H78 119.3 . .
C74 C79 C78 119.2(6) . .
C74 C79 H79 120.4 . .
C78 C79 H79 120.4 . .
O16 C80 H80A 109.5 . .
O16 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O16 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N14 Ag1 O1B 136.0(3) . .
N14 Ag1 N10 125.30(15) . .
O1B Ag1 N10 98.4(3) . .
N14 Ag1 O1A 128.3(2) . .
O1B Ag1 O1A 15.2(3) . .
N10 Ag1 O1A 105.8(2) . .
N9 Ag2 N13 123.91(15) . .
N9 Ag2 O5 132.03(16) . .
N13 Ag2 O5 102.48(16) . .
N6 Ag3 N1 124.54(15) 5_544 .
N6 Ag3 O13 132.61(16) 5_544 7_644
N1 Ag3 O13 101.70(16) . 7_644
N2 Ag4 N5 125.24(16) . 5_544
N2 Ag4 O9 133.32(17) . 3_754
N5 Ag4 O9 100.06(17) 5_544 3_754
C11 N1 N2 107.5(4) . .
C11 N1 Ag3 133.2(4) . .
N2 N1 Ag3 118.4(2) . .
C10 N2 N1 107.8(3) . .
C10 N2 Ag4 135.4(3) . .
N1 N2 Ag4 116.4(3) . .
C11 N3 C10 106.4(4) . .
C11 N3 C4 126.7(4) . .
C10 N3 C4 126.6(4) . .
C13 N4 C6 128.1(4) . .
C13 N4 H4 116.0 . .
C6 N4 H4 116.0 . .
C31 N5 N6 107.0(4) . .
C31 N5 Ag4 132.4(4) . 5_455
N6 N5 Ag4 120.6(3) . 5_455
C30 N6 N5 107.2(4) . .
C30 N6 Ag3 138.4(4) . 5_455
N5 N6 Ag3 114.4(3) . 5_455
C31 N7 C30 106.8(4) . .
C31 N7 C24 125.0(5) . .
C30 N7 C24 128.2(5) . .
C33 N8 C26 127.7(5) . .
C33 N8 H8 116.1 . .
C26 N8 H8 116.1 . .
C50 N9 N10 109.2(4) . .
C50 N9 Ag2 134.7(4) . .
N10 N9 Ag2 116.1(3) . .
C51 N10 N9 107.2(4) . .
C51 N10 Ag1 133.9(4) . .
N9 N10 Ag1 118.8(3) . .
C50 N11 C51 106.7(4) . .
C50 N11 C44 126.0(4) . .
C51 N11 C44 126.9(4) . .
C53 N12 C46 128.6(5) . .
C53 N12 H12 115.7 . .
C46 N12 H12 115.7 . .
C71 N13 N14 107.4(4) . .
C71 N13 Ag2 132.3(4) . .
N14 N13 Ag2 120.1(3) . .
C70 N14 N13 108.8(4) . .
C70 N14 Ag1 136.1(4) . .
N13 N14 Ag1 114.5(3) . .
C71 N15 C70 106.3(4) . .
C71 N15 C64 126.3(4) . .
C70 N15 C64 127.3(4) . .
C73 N16 C66 127.1(4) . .
C73 N16 H16 116.5 . .
C66 N16 H16 116.5 . .
C1 O1A Ag1 104.9(5) . .
C1 O1B Ag1 116.3(6) . .
C16 O4 C20 114.9(8) . .
C21 O5 Ag2 105.9(5) . .
C36A O8A C40A 116.5(12) . .
C36B O8B C40B 112.1(18) . .
C41 O9 Ag4 97.9(4) . 3_755
C56 O12 C60 120.5(8) . .
C61 O13 Ag3 114.7(4) . 7_654
C76 O16 C80 116.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2B 1.157(11) .
C1 O1B 1.187(10) .
C1 O1A 1.344(10) .
C1 O2A 1.362(9) .
C1 C2 1.485(8) .
C2 C3 1.386(7) .
C2 C7 1.395(7) .
C3 C4 1.384(8) .
C3 H3 0.9500 .
C4 C5 1.381(7) .
C4 N3 1.444(6) .
C5 C6 1.393(6) .
C5 H5 0.9500 .
C6 C7 1.372(7) .
C6 N4 1.414(6) .
C7 H7 0.9500 .
C8A C9A 1.459(14) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A C10 1.472(8) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C8B C9B 1.506(14) .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B C11 1.481(9) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10 N2 1.313(6) .
C10 N3 1.376(6) .
C11 N1 1.311(6) .
C11 N3 1.364(7) .
C13 O3 1.237(6) .
C13 N4 1.327(7) .
C13 C14 1.515(7) .
C14 C15 1.379(9) .
C14 C19 1.405(10) .
C15 C16 1.376(9) .
C15 H15 0.9500 .
C16 O4 1.291(11) .
C16 C17 1.420(13) .
C17 C18 1.329(15) .
C17 H17 0.9500 .
C18 C19 1.426(12) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O4 1.437(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O5 1.246(11) .
C21 O6 1.282(10) .
C21 C22 1.518(10) .
C22 C23 1.398(7) .
C22 C27 1.403(9) .
C23 C24 1.396(8) .
C23 H23 0.9500 .
C24 C25 1.391(8) .
C24 N7 1.459(5) .
C25 C26 1.411(7) .
C25 H25 0.9500 .
C26 C27 1.389(9) .
C26 N8 1.403(8) .
C27 H27 0.9500 .
C28 C29 1.473(11) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.497(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N6 1.318(6) .
C30 N7 1.351(7) .
C31 N5 1.310(6) .
C31 N7 1.350(7) .
C31 C32 1.498(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O7 1.220(7) .
C33 N8 1.359(8) .
C33 C34B 1.485(15) .
C33 C34A 1.536(13) .
C34A C39A 1.318(19) .
C34A C35A 1.396(17) .
C35A C36A 1.411(18) .
C35A H35A 0.9500 .
C36A C37A 1.33(2) .
C36A O8A 1.342(15) .
C37A C38A 1.36(2) .
C37A H37A 0.9500 .
C38A C39A 1.436(17) .
C38A H38A 0.9500 .
C39A H39A 0.9500 .
C40A O8A 1.43(2) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C34B C35B 1.38(2) .
C34B C39B 1.41(3) .
C35B C36B 1.35(2) .
C35B H35B 0.9500 .
C36B O8B 1.33(2) .
C36B C37B 1.39(3) .
C37B C38B 1.31(3) .
C37B H37B 0.9500 .
C38B C39B 1.43(3) .
C38B H38B 0.9500 .
C39B H39B 0.9500 .
C40B O8B 1.41(3) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41 O10 1.264(9) .
C41 O9 1.268(10) .
C41 C42 1.497(9) .
C42 C43 1.383(7) .
C42 C47 1.389(9) .
C43 C44 1.363(7) .
C43 H43 0.9500 .
C44 C45 1.408(7) .
C44 N11 1.442(5) .
C45 C46 1.388(6) .
C45 H45 0.9500 .
C46 C47 1.392(8) .
C46 N12 1.408(7) .
C47 H47 0.9500 .
C48A C49A 1.399(13) .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C49A C50 1.462(8) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C48B C49B 1.532(16) .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C49B C51 1.478(8) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50 N9 1.316(6) .
C50 N11 1.376(6) .
C51 N10 1.321(6) .
C51 N11 1.382(6) .
C53 O11 1.216(7) .
C53 N12 1.338(8) .
C53 C54 1.493(8) .
C54 C59 1.365(11) .
C54 C55 1.376(10) .
C55 C56 1.375(11) .
C55 H55 0.9500 .
C56 C57 1.369(15) .
C56 O12 1.395(12) .
C57 C58 1.371(14) .
C57 H57 0.9500 .
C58 C59 1.424(11) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 O12 1.547(16) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 O13 1.236(8) .
C61 O14 1.278(8) .
C61 C62 1.516(8) .
C62 C63 1.382(7) .
C62 C67 1.400(8) .
C63 C64 1.357(7) .
C63 H63 0.9500 .
C64 C65 1.407(7) .
C64 N15 1.442(5) .
C65 C66 1.408(6) .
C65 H65 0.9500 .
C66 C67 1.385(8) .
C66 N16 1.400(6) .
C67 H67 0.9500 .
C68A C69A 1.343(18) .
C68A H68A 0.9800 .
C68A H68B 0.9800 .
C68A H68C 0.9800 .
C69A C70 1.437(8) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C68B C69B 1.323(18) .
C68B H68D 0.9800 .
C68B H68E 0.9800 .
C68B H68F 0.9800 .
C69B C71 1.484(8) .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
C70 N14 1.321(6) .
C70 N15 1.394(7) .
C71 N13 1.308(6) .
C71 N15 1.364(6) .
C73 O15 1.201(6) .
C73 N16 1.364(7) .
C73 C74 1.513(7) .
C74 C79 1.373(8) .
C74 C75 1.425(8) .
C75 C76 1.391(8) .
C75 H75 0.9500 .
C76 C77 1.369(11) .
C76 O16 1.383(8) .
C77 C78 1.384(11) .
C77 H77 0.9500 .
C78 C79 1.377(8) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 O16 1.418(11) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
Ag1 N14 2.219(4) .
Ag1 O1B 2.243(10) .
Ag1 N10 2.245(4) .
Ag1 O1A 2.321(7) .
Ag2 N9 2.206(4) .
Ag2 N13 2.258(4) .
Ag2 O5 2.319(5) .
Ag3 N6 2.225(4) 5_544
Ag3 N1 2.270(4) .
Ag3 O13 2.309(4) 7_644
Ag4 N2 2.180(3) .
Ag4 N5 2.237(4) 5_544
Ag4 O9 2.375(5) 3_754
N1 N2 1.399(6) .
N4 H4 0.8800 .
N5 N6 1.396(6) .
N5 Ag4 2.237(4) 5_455
N6 Ag3 2.225(4) 5_455
N8 H8 0.8800 .
N9 N10 1.390(6) .
N12 H12 0.8800 .
N13 N14 1.390(6) .
N16 H16 0.8800 .
O9 Ag4 2.375(5) 3_755
O13 Ag3 2.309(4) 7_654
